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 2v19_1_L DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.870 174.900 -0.050 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 3 K N -0.188 120.170 120.400 -0.071 0.000 2.336 3 K HA 0.488 4.809 4.320 0.000 0.000 0.262 3 K C -0.673 175.797 176.600 -0.218 0.000 0.992 3 K CA -0.099 56.075 56.287 -0.188 0.000 0.927 3 K CB 1.502 33.836 32.500 -0.278 0.000 0.956 3 K HN 0.253 nan 8.250 nan 0.000 0.495 4 V N 1.963 121.676 119.914 -0.334 0.000 2.656 4 V HA 0.308 4.428 4.120 0.000 0.000 0.307 4 V C -1.112 174.705 176.094 -0.462 0.000 1.051 4 V CA -0.982 61.165 62.300 -0.255 0.000 0.893 4 V CB 0.928 32.675 31.823 -0.126 0.000 0.999 4 V HN 0.582 nan 8.190 nan 0.000 0.426 5 Y N 2.117 122.403 120.300 -0.023 0.000 2.496 5 Y HA 0.678 5.228 4.550 0.000 0.000 0.331 5 Y C 0.197 175.978 175.900 -0.198 0.000 1.140 5 Y CA -0.765 57.290 58.100 -0.075 0.000 1.166 5 Y CB 1.676 40.218 38.460 0.137 0.000 1.249 5 Y HN 0.534 nan 8.280 nan 0.000 0.479 6 K N 1.463 121.645 120.400 -0.363 0.000 2.259 6 K HA 0.534 4.854 4.320 0.000 0.000 0.249 6 K C -1.557 174.798 176.600 -0.408 0.000 0.942 6 K CA -0.844 55.194 56.287 -0.416 0.000 0.816 6 K CB 1.156 33.312 32.500 -0.574 0.000 1.155 6 K HN 0.615 nan 8.250 nan 0.000 0.428 7 K N 2.341 122.643 120.400 -0.162 0.000 2.244 7 K HA 0.359 4.679 4.320 0.000 0.000 0.260 7 K C -1.000 175.606 176.600 0.010 0.000 0.951 7 K CA -0.987 55.240 56.287 -0.100 0.000 0.826 7 K CB 1.940 34.404 32.500 -0.060 0.000 1.108 7 K HN 0.445 nan 8.250 nan 0.000 0.433 8 V N -0.923 119.040 119.914 0.081 0.000 2.715 8 V HA 0.466 4.586 4.120 0.000 0.000 0.310 8 V C -0.531 175.587 176.094 0.039 0.000 1.054 8 V CA -0.886 61.467 62.300 0.088 0.000 0.928 8 V CB 1.776 33.686 31.823 0.144 0.000 1.007 8 V HN 0.807 nan 8.190 nan 0.000 0.437 9 E N 3.022 123.240 120.200 0.030 0.000 2.055 9 E HA 0.596 4.947 4.350 0.000 0.000 0.274 9 E C -1.216 175.391 176.600 0.012 0.000 0.949 9 E CA -0.466 55.946 56.400 0.020 0.000 0.775 9 E CB 1.152 30.865 29.700 0.022 0.000 1.097 9 E HN 0.742 nan 8.360 nan 0.000 0.404 10 L N 3.146 124.371 121.223 0.003 0.000 2.322 10 L HA 0.596 4.936 4.340 0.000 0.000 0.269 10 L C -0.700 176.166 176.870 -0.006 0.000 1.012 10 L CA -1.270 53.565 54.840 -0.009 0.000 0.815 10 L CB 2.030 44.072 42.059 -0.027 0.000 1.295 10 L HN 0.259 nan 8.230 nan 0.000 0.438 11 V N 0.686 120.595 119.914 -0.008 0.000 2.376 11 V HA 0.517 4.637 4.120 0.000 0.000 0.287 11 V C 0.357 176.443 176.094 -0.012 0.000 1.015 11 V CA -0.578 61.720 62.300 -0.004 0.000 0.834 11 V CB 1.370 33.195 31.823 0.004 0.000 1.001 11 V HN 0.857 nan 8.190 nan 0.000 0.428 12 G N 2.760 111.549 108.800 -0.017 0.000 2.377 12 G HA2 0.650 4.610 3.960 0.000 0.000 0.299 12 G HA3 0.650 4.610 3.960 0.000 0.000 0.299 12 G C -0.056 174.845 174.900 0.002 0.000 1.150 12 G CA -0.078 45.008 45.100 -0.023 0.000 0.847 12 G HN 0.785 nan 8.290 nan 0.000 0.501 13 T N -1.930 112.628 114.554 0.006 0.000 2.916 13 T HA 0.774 5.125 4.350 0.000 0.000 0.292 13 T C -0.451 174.271 174.700 0.036 0.000 1.055 13 T CA -0.755 61.363 62.100 0.030 0.000 1.009 13 T CB 2.100 70.980 68.868 0.020 0.000 1.118 13 T HN 1.256 nan 8.240 nan 0.000 0.497 14 S N 0.054 115.799 115.700 0.076 0.000 2.558 14 S HA 0.285 4.755 4.470 0.000 0.000 0.277 14 S C 0.007 174.695 174.600 0.147 0.000 1.143 14 S CA -0.632 57.616 58.200 0.080 0.000 0.865 14 S CB 1.552 64.784 63.200 0.054 0.000 1.102 14 S HN 0.826 nan 8.310 nan 0.000 0.454 15 E N 1.691 121.954 120.200 0.105 0.000 2.371 15 E HA -0.005 4.345 4.350 0.000 0.000 0.194 15 E C 1.066 177.782 176.600 0.192 0.000 1.012 15 E CA 0.533 57.007 56.400 0.122 0.000 0.860 15 E CB 0.200 29.933 29.700 0.056 0.000 0.811 15 E HN 0.689 nan 8.360 nan 0.000 0.502 16 E N 0.318 120.600 120.200 0.138 0.000 2.060 16 E HA 0.081 4.431 4.350 0.000 0.000 0.189 16 E C 0.975 177.589 176.600 0.023 0.000 0.974 16 E CA 0.640 57.087 56.400 0.078 0.000 0.808 16 E CB 0.419 30.131 29.700 0.019 0.000 0.768 16 E HN 0.165 nan 8.360 nan 0.000 0.453 17 G N -1.013 107.723 108.800 -0.108 0.000 2.321 17 G HA2 0.153 4.113 3.960 0.000 0.000 0.296 17 G HA3 0.153 4.113 3.960 0.000 0.000 0.296 17 G C -0.107 174.478 174.900 -0.525 0.000 1.287 17 G CA -0.800 43.956 45.100 -0.574 0.000 0.846 17 G HN -0.001 nan 8.290 nan 0.000 0.508 18 L N -0.279 120.621 121.223 -0.538 0.000 2.023 18 L HA 0.076 4.416 4.340 0.000 0.000 0.205 18 L C 2.832 179.618 176.870 -0.140 0.000 1.073 18 L CA 1.540 56.216 54.840 -0.273 0.000 0.745 18 L CB -0.428 41.510 42.059 -0.201 0.000 0.900 18 L HN 0.650 nan 8.230 nan 0.000 0.435 19 E N 0.578 120.702 120.200 -0.127 0.000 2.086 19 E HA -0.268 4.082 4.350 0.000 0.000 0.200 19 E C 2.233 178.781 176.600 -0.087 0.000 1.012 19 E CA 1.712 58.062 56.400 -0.084 0.000 0.812 19 E CB -0.372 29.289 29.700 -0.065 0.000 0.743 19 E HN 0.462 nan 8.360 nan 0.000 0.453 20 A N 0.709 123.477 122.820 -0.087 0.000 1.940 20 A HA -0.142 4.178 4.320 0.000 0.000 0.219 20 A C 2.331 179.882 177.584 -0.055 0.000 1.176 20 A CA 1.928 53.928 52.037 -0.062 0.000 0.631 20 A CB -0.810 18.163 19.000 -0.045 0.000 0.814 20 A HN 0.304 nan 8.150 nan 0.000 0.446 21 A N 0.002 122.791 122.820 -0.051 0.000 1.873 21 A HA -0.060 4.260 4.320 0.000 0.000 0.215 21 A C 2.108 179.650 177.584 -0.069 0.000 1.186 21 A CA 1.474 53.493 52.037 -0.030 0.000 0.616 21 A CB -0.609 18.397 19.000 0.010 0.000 0.823 21 A HN 0.480 nan 8.150 nan 0.000 0.442 22 I N -0.349 120.158 120.570 -0.104 0.000 2.163 22 I HA -0.313 3.857 4.170 0.000 0.000 0.243 22 I C 2.735 178.725 176.117 -0.212 0.000 1.085 22 I CA 1.419 62.603 61.300 -0.192 0.000 1.347 22 I CB -0.369 37.476 38.000 -0.257 0.000 1.044 22 I HN 0.347 nan 8.210 nan 0.000 0.408 23 Q N 0.474 120.177 119.800 -0.161 0.000 2.135 23 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 23 Q C 2.459 178.395 176.000 -0.106 0.000 0.981 23 Q CA 1.797 57.520 55.803 -0.134 0.000 0.856 23 Q CB -0.417 28.267 28.738 -0.090 0.000 0.902 23 Q HN 0.614 nan 8.270 nan 0.000 0.425 24 A N 1.017 123.786 122.820 -0.085 0.000 1.902 24 A HA -0.073 4.247 4.320 0.000 0.000 0.217 24 A C 2.333 179.872 177.584 -0.076 0.000 1.181 24 A CA 1.771 53.769 52.037 -0.065 0.000 0.623 24 A CB -0.567 18.407 19.000 -0.044 0.000 0.818 24 A HN 0.370 nan 8.150 nan 0.000 0.443 25 A N -0.253 122.511 122.820 -0.094 0.000 1.898 25 A HA 0.008 4.328 4.320 0.000 0.000 0.216 25 A C 2.146 179.662 177.584 -0.113 0.000 1.181 25 A CA 1.415 53.394 52.037 -0.096 0.000 0.620 25 A CB -0.562 18.376 19.000 -0.104 0.000 0.819 25 A HN 0.461 nan 8.150 nan 0.000 0.442 26 L N -0.859 120.276 121.223 -0.147 0.000 2.141 26 L HA -0.144 4.196 4.340 0.000 0.000 0.209 26 L C 3.036 179.845 176.870 -0.103 0.000 1.094 26 L CA 0.905 55.660 54.840 -0.140 0.000 0.763 26 L CB -0.552 41.400 42.059 -0.180 0.000 0.908 26 L HN 0.441 nan 8.230 nan 0.000 0.437 27 A N 0.229 122.995 122.820 -0.090 0.000 1.969 27 A HA -0.226 4.094 4.320 0.000 0.000 0.218 27 A C 2.364 179.906 177.584 -0.070 0.000 1.169 27 A CA 1.695 53.690 52.037 -0.071 0.000 0.635 27 A CB -0.377 18.587 19.000 -0.060 0.000 0.810 27 A HN 0.282 nan 8.150 nan 0.000 0.445 28 R N 0.023 120.479 120.500 -0.073 0.000 2.093 28 R HA 0.179 4.519 4.340 0.000 0.000 0.224 28 R C 2.094 178.342 176.300 -0.087 0.000 1.101 28 R CA 1.605 57.663 56.100 -0.070 0.000 0.979 28 R CB -0.920 29.343 30.300 -0.061 0.000 0.877 28 R HN 0.325 nan 8.270 nan 0.000 0.441 29 A N 0.887 123.645 122.820 -0.102 0.000 1.908 29 A HA -0.189 4.131 4.320 0.000 0.000 0.218 29 A C 2.219 179.715 177.584 -0.148 0.000 1.181 29 A CA 1.711 53.666 52.037 -0.137 0.000 0.627 29 A CB -0.623 18.292 19.000 -0.141 0.000 0.818 29 A HN 0.418 nan 8.150 nan 0.000 0.445 30 R N -0.268 120.162 120.500 -0.115 0.000 2.193 30 R HA -0.096 4.244 4.340 0.000 0.000 0.229 30 R C 1.853 178.092 176.300 -0.101 0.000 1.110 30 R CA 1.590 57.627 56.100 -0.105 0.000 0.988 30 R CB -0.200 30.054 30.300 -0.076 0.000 0.871 30 R HN 0.504 nan 8.270 nan 0.000 0.458 31 K N -0.860 119.484 120.400 -0.093 0.000 2.148 31 K HA -0.060 4.260 4.320 0.000 0.000 0.204 31 K C 1.446 177.994 176.600 -0.087 0.000 1.050 31 K CA 1.864 58.104 56.287 -0.078 0.000 0.942 31 K CB 0.318 32.778 32.500 -0.065 0.000 0.724 31 K HN 0.389 nan 8.250 nan 0.000 0.446 32 T N -3.152 111.334 114.554 -0.112 0.000 2.969 32 T HA 0.290 4.640 4.350 0.000 0.000 0.258 32 T C 0.410 175.013 174.700 -0.161 0.000 0.962 32 T CA -0.448 61.584 62.100 -0.114 0.000 0.903 32 T CB 0.286 69.095 68.868 -0.098 0.000 1.177 32 T HN -0.137 nan 8.240 nan 0.000 0.511 33 L N 1.545 122.632 121.223 -0.228 0.000 2.331 33 L HA 0.679 5.019 4.340 0.000 0.000 0.275 33 L C -0.077 176.622 176.870 -0.285 0.000 1.022 33 L CA -1.201 53.427 54.840 -0.353 0.000 0.812 33 L CB 1.955 43.636 42.059 -0.629 0.000 1.257 33 L HN -0.013 nan 8.230 nan 0.000 0.435 34 R N 1.024 121.366 120.500 -0.263 0.000 2.778 34 R HA 0.476 4.816 4.340 0.000 0.000 0.277 34 R C -0.649 175.556 176.300 -0.158 0.000 0.977 34 R CA -0.935 54.980 56.100 -0.308 0.000 0.950 34 R CB 1.296 31.322 30.300 -0.456 0.000 1.165 34 R HN 0.667 nan 8.270 nan 0.000 0.474 35 H N -0.117 119.005 119.070 0.086 0.000 2.936 35 H HA -0.144 4.412 4.556 0.000 0.000 0.276 35 H C -0.425 175.045 175.328 0.237 0.000 1.216 35 H CA 0.243 56.390 56.048 0.166 0.000 1.132 35 H CB -1.817 28.063 29.762 0.197 0.000 1.303 35 H HN 0.468 nan 8.280 nan 0.000 0.370 36 L N 1.236 122.584 121.223 0.208 0.000 2.601 36 L HA -0.064 4.276 4.340 0.000 0.000 0.277 36 L C 1.306 178.323 176.870 0.244 0.000 1.219 36 L CA 0.780 55.739 54.840 0.197 0.000 0.915 36 L CB 0.345 42.439 42.059 0.059 0.000 1.160 36 L HN 0.119 nan 8.230 nan 0.000 0.494 37 D N 1.502 122.081 120.400 0.297 0.000 2.766 37 D HA 0.116 4.756 4.640 0.000 0.000 0.284 37 D C -0.235 176.321 176.300 0.427 0.000 1.050 37 D CA 0.477 54.701 54.000 0.373 0.000 0.945 37 D CB 0.527 41.636 40.800 0.515 0.000 1.272 37 D HN 0.561 nan 8.370 nan 0.000 0.482 38 W N 0.788 122.160 121.300 0.121 0.000 3.025 38 W HA 0.576 5.236 4.660 -0.000 0.000 0.343 38 W C -1.882 174.745 176.519 0.180 0.000 1.246 38 W CA -1.370 56.021 57.345 0.077 0.000 1.178 38 W CB 0.449 29.871 29.460 -0.063 0.000 1.463 38 W HN -0.162 nan 8.180 nan 0.000 0.578 39 F N -0.019 119.955 119.950 0.041 0.000 2.626 39 F HA 0.824 5.351 4.527 0.000 0.000 0.311 39 F C -1.205 174.659 175.800 0.106 0.000 1.088 39 F CA -1.541 56.405 58.000 -0.090 0.000 0.949 39 F CB 2.097 41.070 39.000 -0.045 0.000 1.322 39 F HN 0.472 nan 8.300 nan 0.000 0.461 40 E N 1.702 122.018 120.200 0.193 0.000 2.246 40 E HA 0.511 4.861 4.350 0.000 0.000 0.266 40 E C -1.500 175.219 176.600 0.198 0.000 0.880 40 E CA -1.176 55.315 56.400 0.151 0.000 0.762 40 E CB 2.930 32.723 29.700 0.155 0.000 1.180 40 E HN 0.546 nan 8.360 nan 0.000 0.416 41 V N 4.260 124.286 119.914 0.186 0.000 2.488 41 V HA 0.065 4.185 4.120 0.000 0.000 0.277 41 V C 0.805 176.958 176.094 0.098 0.000 1.046 41 V CA -0.036 62.358 62.300 0.157 0.000 0.986 41 V CB 1.061 32.976 31.823 0.154 0.000 0.989 41 V HN 0.655 nan 8.190 nan 0.000 0.475 42 K N 2.752 123.200 120.400 0.080 0.000 2.306 42 K HA 0.306 4.626 4.320 0.000 0.000 0.200 42 K C 0.327 176.957 176.600 0.051 0.000 1.083 42 K CA 0.661 56.984 56.287 0.061 0.000 0.959 42 K CB 0.571 33.103 32.500 0.053 0.000 0.994 42 K HN 0.792 nan 8.250 nan 0.000 0.492 43 E N 0.162 120.392 120.200 0.051 0.000 2.383 43 E HA 0.484 4.834 4.350 0.000 0.000 0.275 43 E C -0.871 175.760 176.600 0.052 0.000 0.918 43 E CA -0.523 55.904 56.400 0.046 0.000 0.764 43 E CB 2.675 32.397 29.700 0.037 0.000 1.252 43 E HN -0.096 nan 8.360 nan 0.000 0.449 44 I N 1.611 122.214 120.570 0.054 0.000 2.418 44 I HA 0.686 4.856 4.170 0.000 0.000 0.287 44 I C -0.356 175.799 176.117 0.062 0.000 1.008 44 I CA -0.447 60.893 61.300 0.068 0.000 1.104 44 I CB 1.559 39.605 38.000 0.078 0.000 1.264 44 I HN 0.650 nan 8.210 nan 0.000 0.438 45 A N 4.324 127.180 122.820 0.061 0.000 2.507 45 A HA 1.055 5.375 4.320 0.000 0.000 0.284 45 A C -0.446 177.154 177.584 0.027 0.000 1.281 45 A CA -0.441 51.619 52.037 0.038 0.000 0.744 45 A CB 1.748 20.761 19.000 0.021 0.000 1.332 45 A HN 0.829 nan 8.150 nan 0.000 0.454 46 G N -1.795 106.994 108.800 -0.018 0.000 2.441 46 G HA2 0.626 4.586 3.960 0.000 0.000 0.294 46 G HA3 0.626 4.586 3.960 0.000 0.000 0.294 46 G C -0.692 174.161 174.900 -0.078 0.000 1.393 46 G CA 0.370 45.427 45.100 -0.071 0.000 0.796 46 G HN 1.562 nan 8.290 nan 0.000 0.494 47 T N -1.719 112.774 114.554 -0.101 0.000 2.945 47 T HA 0.786 5.136 4.350 0.000 0.000 0.286 47 T C -0.240 174.398 174.700 -0.103 0.000 1.025 47 T CA -0.674 61.378 62.100 -0.080 0.000 1.039 47 T CB 1.769 70.601 68.868 -0.061 0.000 1.068 47 T HN 0.541 nan 8.240 nan 0.000 0.497 48 I N 1.058 121.583 120.570 -0.074 0.000 2.465 48 I HA 0.649 4.819 4.170 0.000 0.000 0.291 48 I C 0.714 176.799 176.117 -0.054 0.000 1.014 48 I CA -0.750 60.507 61.300 -0.072 0.000 1.093 48 I CB 1.912 39.880 38.000 -0.054 0.000 1.267 48 I HN 0.976 nan 8.210 nan 0.000 0.431 49 G N 3.490 112.259 108.800 -0.053 0.000 3.262 49 G HA2 0.327 4.287 3.960 0.000 0.000 0.229 49 G HA3 0.327 4.287 3.960 0.000 0.000 0.229 49 G C 0.361 175.243 174.900 -0.030 0.000 1.280 49 G CA -0.221 44.857 45.100 -0.037 0.000 0.951 49 G HN 0.545 nan 8.290 nan 0.000 0.589 50 E N -0.177 120.010 120.200 -0.022 0.000 2.204 50 E HA -0.052 4.298 4.350 0.000 0.000 0.194 50 E C 1.900 178.491 176.600 -0.015 0.000 0.989 50 E CA 1.076 57.467 56.400 -0.016 0.000 0.824 50 E CB 0.062 29.755 29.700 -0.012 0.000 0.756 50 E HN 0.362 nan 8.360 nan 0.000 0.477 51 A N 0.582 123.391 122.820 -0.018 0.000 2.460 51 A HA 0.510 4.830 4.320 0.000 0.000 0.258 51 A C 1.049 178.622 177.584 -0.018 0.000 1.300 51 A CA 0.603 52.632 52.037 -0.013 0.000 0.913 51 A CB 0.082 19.077 19.000 -0.008 0.000 1.031 51 A HN 0.276 nan 8.150 nan 0.000 0.512 52 G N -1.017 107.765 108.800 -0.030 0.000 2.709 52 G HA2 -0.125 3.835 3.960 0.000 0.000 0.228 52 G HA3 -0.125 3.835 3.960 0.000 0.000 0.228 52 G C -0.106 174.745 174.900 -0.081 0.000 1.215 52 G CA -0.346 44.729 45.100 -0.042 0.000 1.003 52 G HN 0.777 nan 8.290 nan 0.000 0.584 53 V N 2.585 122.424 119.914 -0.126 0.000 2.493 53 V HA 0.247 4.367 4.120 0.000 0.000 0.292 53 V C 1.778 177.753 176.094 -0.198 0.000 1.016 53 V CA 1.850 63.995 62.300 -0.259 0.000 1.097 53 V CB 1.082 32.578 31.823 -0.546 0.000 0.947 53 V HN 0.889 nan 8.190 nan 0.000 0.479 54 K N 4.004 124.301 120.400 -0.172 0.000 2.044 54 K HA 0.109 4.429 4.320 0.000 0.000 0.204 54 K C 0.733 177.259 176.600 -0.122 0.000 1.045 54 K CA 0.909 57.129 56.287 -0.111 0.000 0.951 54 K CB 0.320 32.774 32.500 -0.076 0.000 0.738 54 K HN 0.759 nan 8.250 nan 0.000 0.443 55 E N -0.301 119.794 120.200 -0.175 0.000 2.274 55 E HA 0.165 4.515 4.350 0.000 0.000 0.269 55 E C -1.678 174.815 176.600 -0.178 0.000 0.891 55 E CA -0.699 55.635 56.400 -0.109 0.000 0.784 55 E CB 1.089 30.760 29.700 -0.048 0.000 1.225 55 E HN 0.071 nan 8.360 nan 0.000 0.412 56 Y N 1.884 122.180 120.300 -0.005 0.000 2.335 56 Y HA 0.195 4.745 4.550 -0.000 0.000 0.331 56 Y C 0.326 176.221 175.900 -0.007 0.000 1.094 56 Y CA -0.015 58.082 58.100 -0.004 0.000 1.253 56 Y CB 1.025 39.482 38.460 -0.004 0.000 1.203 56 Y HN 0.296 nan 8.280 nan 0.000 0.508 57 Q N 2.549 122.429 119.800 0.132 0.000 2.309 57 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 57 Q C -1.493 174.550 176.000 0.072 0.000 1.023 57 Q CA -0.788 55.059 55.803 0.073 0.000 0.758 57 Q CB 2.459 31.219 28.738 0.036 0.000 1.247 57 Q HN 0.415 nan 8.270 nan 0.000 0.455 58 V N 3.246 123.192 119.914 0.052 0.000 2.350 58 V HA 0.284 4.404 4.120 0.000 0.000 0.285 58 V C -0.194 175.917 176.094 0.029 0.000 1.014 58 V CA -0.786 61.540 62.300 0.044 0.000 0.831 58 V CB 1.684 33.526 31.823 0.032 0.000 1.000 58 V HN 0.536 nan 8.190 nan 0.000 0.433 59 V N 7.244 127.180 119.914 0.037 0.000 2.455 59 V HA 0.442 4.562 4.120 0.000 0.000 0.273 59 V C -0.115 176.006 176.094 0.046 0.000 1.045 59 V CA -0.209 62.111 62.300 0.032 0.000 0.976 59 V CB 0.866 32.709 31.823 0.033 0.000 0.993 59 V HN 0.740 nan 8.190 nan 0.000 0.475 60 L N 2.901 124.148 121.223 0.039 0.000 2.393 60 L HA 0.771 5.111 4.340 0.000 0.000 0.260 60 L C -0.497 176.401 176.870 0.047 0.000 1.002 60 L CA -0.795 54.086 54.840 0.069 0.000 0.818 60 L CB 1.803 43.918 42.059 0.093 0.000 1.369 60 L HN 0.412 nan 8.230 nan 0.000 0.412 61 E N 1.473 121.707 120.200 0.057 0.000 2.174 61 E HA 0.505 4.855 4.350 0.000 0.000 0.282 61 E C -1.076 175.489 176.600 -0.058 0.000 0.992 61 E CA -0.684 55.718 56.400 0.004 0.000 0.803 61 E CB 2.558 32.264 29.700 0.011 0.000 1.090 61 E HN 0.487 nan 8.360 nan 0.000 0.396 62 V N 2.272 122.136 119.914 -0.085 0.000 2.370 62 V HA 0.423 4.543 4.120 0.000 0.000 0.283 62 V C 0.510 176.450 176.094 -0.257 0.000 1.023 62 V CA -0.690 61.524 62.300 -0.143 0.000 0.857 62 V CB 1.662 33.464 31.823 -0.035 0.000 0.985 62 V HN 0.741 nan 8.190 nan 0.000 0.443 63 G N 4.528 112.876 108.800 -0.755 0.000 2.356 63 G HA2 0.743 4.703 3.960 0.000 0.000 0.322 63 G HA3 0.743 4.703 3.960 0.000 0.000 0.322 63 G C -1.033 173.719 174.900 -0.247 0.000 1.125 63 G CA -0.372 44.107 45.100 -1.035 0.000 0.885 63 G HN 0.717 nan 8.290 nan 0.000 0.467 64 F N 0.082 119.991 119.950 -0.069 0.000 2.613 64 F HA 0.704 5.232 4.527 0.000 0.000 0.310 64 F C -0.284 175.721 175.800 0.343 0.000 1.085 64 F CA -1.729 56.376 58.000 0.175 0.000 0.945 64 F CB 1.724 40.780 39.000 0.093 0.000 1.298 64 F HN 0.524 nan 8.300 nan 0.000 0.455 65 R N 2.930 123.704 120.500 0.457 0.000 2.347 65 R HA 0.476 4.816 4.340 0.000 0.000 0.304 65 R C -1.091 175.228 176.300 0.032 0.000 1.072 65 R CA -0.460 55.672 56.100 0.053 0.000 0.980 65 R CB 0.573 30.868 30.300 -0.008 0.000 0.986 65 R HN 0.899 nan 8.270 nan 0.000 0.448 66 L N 4.542 125.668 121.223 -0.162 0.000 2.367 66 L HA 0.134 4.474 4.340 0.000 0.000 0.275 66 L C 0.647 177.492 176.870 -0.041 0.000 1.129 66 L CA 0.073 54.883 54.840 -0.050 0.000 0.839 66 L CB 1.025 43.017 42.059 -0.112 0.000 1.133 66 L HN 0.690 nan 8.230 nan 0.000 0.453 67 E N 2.260 122.495 120.200 0.058 0.000 2.397 67 E HA 0.085 4.435 4.350 0.000 0.000 0.254 67 E C -0.576 176.025 176.600 0.003 0.000 1.231 67 E CA -0.187 56.230 56.400 0.029 0.000 0.954 67 E CB 0.516 30.280 29.700 0.106 0.000 1.024 67 E HN 0.500 nan 8.360 nan 0.000 0.481 68 E N 0.740 120.939 120.200 -0.002 0.000 3.568 68 E HA 0.145 4.495 4.350 0.000 0.000 0.213 68 E C -0.957 175.638 176.600 -0.009 0.000 1.197 68 E CA -0.219 56.167 56.400 -0.023 0.000 1.126 68 E CB 0.885 30.565 29.700 -0.032 0.000 1.285 68 E HN 0.362 nan 8.360 nan 0.000 0.418 69 T N 0.000 114.551 114.554 -0.005 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 62.105 62.100 0.007 0.000 0.000 69 T CB 0.000 68.872 68.868 0.007 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000