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 2ux9_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFALEE 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 3.911 3.960 -0.082 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 K N -0.398 119.978 120.400 -0.040 0.000 2.414 3 K HA 0.438 4.709 4.320 -0.082 0.000 0.272 3 K C -0.595 175.915 176.600 -0.151 0.000 0.993 3 K CA 0.107 56.310 56.287 -0.139 0.000 0.964 3 K CB 1.275 33.652 32.500 -0.204 0.000 0.925 3 K HN 0.221 nan 8.250 nan 0.000 0.487 4 V N 3.198 122.947 119.914 -0.274 0.000 2.604 4 V HA 0.330 4.401 4.120 -0.082 0.000 0.305 4 V C -1.083 174.788 176.094 -0.371 0.000 1.043 4 V CA -0.921 61.273 62.300 -0.177 0.000 0.888 4 V CB 1.000 32.768 31.823 -0.092 0.000 0.995 4 V HN 0.571 nan 8.190 nan 0.000 0.429 5 Y N 2.251 122.535 120.300 -0.027 0.000 2.487 5 Y HA 0.675 5.189 4.550 -0.060 0.000 0.337 5 Y C 0.133 175.915 175.900 -0.197 0.000 1.076 5 Y CA -0.795 57.263 58.100 -0.069 0.000 1.115 5 Y CB 1.919 40.474 38.460 0.158 0.000 1.235 5 Y HN 0.513 nan 8.280 nan 0.000 0.468 6 K N 1.758 121.938 120.400 -0.367 0.000 2.259 6 K HA 0.524 4.795 4.320 -0.082 0.000 0.252 6 K C -1.584 174.759 176.600 -0.429 0.000 0.936 6 K CA -0.822 55.190 56.287 -0.459 0.000 0.810 6 K CB 1.113 33.200 32.500 -0.689 0.000 1.143 6 K HN 0.605 nan 8.250 nan 0.000 0.427 7 K N 2.633 122.936 120.400 -0.162 0.000 2.244 7 K HA 0.366 4.637 4.320 -0.082 0.000 0.260 7 K C -1.001 175.607 176.600 0.014 0.000 0.951 7 K CA -1.000 55.232 56.287 -0.092 0.000 0.826 7 K CB 1.913 34.389 32.500 -0.040 0.000 1.108 7 K HN 0.437 nan 8.250 nan 0.000 0.433 8 V N -0.867 119.093 119.914 0.076 0.000 2.680 8 V HA 0.463 4.534 4.120 -0.082 0.000 0.309 8 V C -0.521 175.597 176.094 0.040 0.000 1.052 8 V CA -0.916 61.436 62.300 0.087 0.000 0.908 8 V CB 1.779 33.690 31.823 0.147 0.000 1.001 8 V HN 0.813 nan 8.190 nan 0.000 0.431 9 E N 3.180 123.399 120.200 0.032 0.000 2.115 9 E HA 0.626 4.927 4.350 -0.082 0.000 0.282 9 E C -1.301 175.306 176.600 0.012 0.000 0.987 9 E CA -0.525 55.888 56.400 0.021 0.000 0.797 9 E CB 1.266 30.980 29.700 0.024 0.000 1.086 9 E HN 0.760 nan 8.360 nan 0.000 0.397 10 L N 3.149 124.373 121.223 0.002 0.000 2.319 10 L HA 0.592 4.883 4.340 -0.082 0.000 0.267 10 L C -0.790 176.075 176.870 -0.009 0.000 1.011 10 L CA -1.323 53.511 54.840 -0.010 0.000 0.818 10 L CB 2.114 44.156 42.059 -0.029 0.000 1.316 10 L HN 0.286 nan 8.230 nan 0.000 0.432 11 V N 0.670 120.577 119.914 -0.011 0.000 2.376 11 V HA 0.497 4.568 4.120 -0.082 0.000 0.287 11 V C 0.421 176.506 176.094 -0.016 0.000 1.015 11 V CA -0.583 61.713 62.300 -0.007 0.000 0.834 11 V CB 1.238 33.062 31.823 0.002 0.000 1.001 11 V HN 0.861 nan 8.190 nan 0.000 0.428 12 G N 2.882 111.667 108.800 -0.025 0.000 2.395 12 G HA2 0.625 4.537 3.960 -0.082 0.000 0.283 12 G HA3 0.625 4.537 3.960 -0.082 0.000 0.283 12 G C -0.010 174.888 174.900 -0.004 0.000 1.178 12 G CA -0.026 45.056 45.100 -0.030 0.000 0.837 12 G HN 0.788 nan 8.290 nan 0.000 0.518 13 T N -1.931 112.624 114.554 0.002 0.000 2.906 13 T HA 0.758 5.059 4.350 -0.082 0.000 0.295 13 T C -0.520 174.202 174.700 0.035 0.000 1.061 13 T CA -0.814 61.303 62.100 0.029 0.000 1.000 13 T CB 2.133 71.013 68.868 0.020 0.000 1.103 13 T HN 1.018 nan 8.240 nan 0.000 0.486 14 S N 0.098 115.845 115.700 0.080 0.000 2.542 14 S HA 0.301 4.722 4.470 -0.082 0.000 0.276 14 S C 0.216 174.911 174.600 0.158 0.000 1.148 14 S CA -0.649 57.602 58.200 0.086 0.000 0.886 14 S CB 1.687 64.923 63.200 0.060 0.000 1.109 14 S HN 0.820 nan 8.310 nan 0.000 0.458 15 E N 1.475 121.741 120.200 0.110 0.000 2.358 15 E HA -0.047 4.254 4.350 -0.082 0.000 0.195 15 E C 0.873 177.599 176.600 0.211 0.000 1.010 15 E CA 0.552 57.024 56.400 0.121 0.000 0.856 15 E CB 0.176 29.907 29.700 0.052 0.000 0.795 15 E HN 0.518 nan 8.360 nan 0.000 0.504 16 E N 0.174 120.470 120.200 0.161 0.000 2.140 16 E HA 0.097 4.398 4.350 -0.082 0.000 0.191 16 E C 1.068 177.690 176.600 0.037 0.000 0.973 16 E CA 0.665 57.125 56.400 0.100 0.000 0.829 16 E CB 0.640 30.359 29.700 0.031 0.000 0.781 16 E HN 0.206 nan 8.360 nan 0.000 0.466 17 G N -0.864 107.874 108.800 -0.104 0.000 2.315 17 G HA2 0.176 4.087 3.960 -0.082 0.000 0.294 17 G HA3 0.176 4.087 3.960 -0.082 0.000 0.294 17 G C 0.098 174.693 174.900 -0.507 0.000 1.300 17 G CA -0.575 44.186 45.100 -0.566 0.000 0.843 17 G HN 0.018 nan 8.290 nan 0.000 0.527 18 L N -0.289 120.618 121.223 -0.527 0.000 2.044 18 L HA 0.049 4.340 4.340 -0.082 0.000 0.205 18 L C 2.802 179.581 176.870 -0.151 0.000 1.075 18 L CA 1.564 56.235 54.840 -0.282 0.000 0.747 18 L CB -0.351 41.580 42.059 -0.213 0.000 0.903 18 L HN 0.642 nan 8.230 nan 0.000 0.435 19 E N 0.531 120.650 120.200 -0.134 0.000 2.085 19 E HA -0.205 4.096 4.350 -0.082 0.000 0.194 19 E C 2.271 178.815 176.600 -0.093 0.000 0.994 19 E CA 1.450 57.795 56.400 -0.091 0.000 0.801 19 E CB -0.330 29.331 29.700 -0.066 0.000 0.743 19 E HN 0.442 nan 8.360 nan 0.000 0.453 20 A N 0.868 123.634 122.820 -0.090 0.000 1.933 20 A HA -0.113 4.158 4.320 -0.082 0.000 0.218 20 A C 2.349 179.897 177.584 -0.060 0.000 1.175 20 A CA 1.840 53.839 52.037 -0.064 0.000 0.628 20 A CB -0.806 18.167 19.000 -0.044 0.000 0.814 20 A HN 0.295 nan 8.150 nan 0.000 0.444 21 A N -0.058 122.728 122.820 -0.057 0.000 1.898 21 A HA -0.062 4.209 4.320 -0.082 0.000 0.216 21 A C 2.117 179.653 177.584 -0.081 0.000 1.181 21 A CA 1.480 53.494 52.037 -0.038 0.000 0.620 21 A CB -0.581 18.419 19.000 0.001 0.000 0.819 21 A HN 0.490 nan 8.150 nan 0.000 0.442 22 I N -0.440 120.058 120.570 -0.120 0.000 2.179 22 I HA -0.283 3.838 4.170 -0.082 0.000 0.242 22 I C 2.704 178.684 176.117 -0.227 0.000 1.088 22 I CA 1.253 62.424 61.300 -0.214 0.000 1.357 22 I CB -0.344 37.486 38.000 -0.283 0.000 1.051 22 I HN 0.363 nan 8.210 nan 0.000 0.409 23 Q N 0.506 120.206 119.800 -0.166 0.000 2.170 23 Q HA -0.164 4.128 4.340 -0.082 0.000 0.203 23 Q C 2.449 178.385 176.000 -0.106 0.000 0.976 23 Q CA 1.717 57.439 55.803 -0.134 0.000 0.858 23 Q CB -0.340 28.345 28.738 -0.090 0.000 0.907 23 Q HN 0.587 nan 8.270 nan 0.000 0.433 24 A N 1.135 123.903 122.820 -0.087 0.000 1.898 24 A HA -0.062 4.209 4.320 -0.082 0.000 0.216 24 A C 2.352 179.891 177.584 -0.076 0.000 1.181 24 A CA 1.719 53.716 52.037 -0.066 0.000 0.620 24 A CB -0.595 18.378 19.000 -0.046 0.000 0.819 24 A HN 0.364 nan 8.150 nan 0.000 0.442 25 A N -0.183 122.580 122.820 -0.094 0.000 1.902 25 A HA -0.038 4.233 4.320 -0.082 0.000 0.217 25 A C 2.156 179.674 177.584 -0.109 0.000 1.181 25 A CA 1.496 53.476 52.037 -0.096 0.000 0.623 25 A CB -0.591 18.345 19.000 -0.106 0.000 0.818 25 A HN 0.470 nan 8.150 nan 0.000 0.443 26 L N -0.952 120.187 121.223 -0.141 0.000 2.093 26 L HA -0.152 4.139 4.340 -0.082 0.000 0.208 26 L C 3.070 179.884 176.870 -0.094 0.000 1.085 26 L CA 0.918 55.681 54.840 -0.129 0.000 0.755 26 L CB -0.594 41.367 42.059 -0.163 0.000 0.904 26 L HN 0.452 nan 8.230 nan 0.000 0.435 27 A N 0.331 123.100 122.820 -0.084 0.000 1.902 27 A HA -0.241 4.030 4.320 -0.082 0.000 0.217 27 A C 2.359 179.903 177.584 -0.066 0.000 1.181 27 A CA 1.751 53.749 52.037 -0.066 0.000 0.623 27 A CB -0.423 18.543 19.000 -0.056 0.000 0.818 27 A HN 0.280 nan 8.150 nan 0.000 0.443 28 R N 0.341 120.800 120.500 -0.069 0.000 2.075 28 R HA 0.035 4.326 4.340 -0.082 0.000 0.232 28 R C 2.120 178.370 176.300 -0.083 0.000 1.126 28 R CA 1.938 57.999 56.100 -0.067 0.000 0.963 28 R CB -1.065 29.200 30.300 -0.059 0.000 0.858 28 R HN 0.358 nan 8.270 nan 0.000 0.435 29 A N 0.791 123.553 122.820 -0.096 0.000 1.940 29 A HA -0.186 4.085 4.320 -0.082 0.000 0.219 29 A C 2.258 179.758 177.584 -0.139 0.000 1.176 29 A CA 1.716 53.677 52.037 -0.128 0.000 0.631 29 A CB -0.646 18.276 19.000 -0.131 0.000 0.814 29 A HN 0.445 nan 8.150 nan 0.000 0.446 30 R N -0.062 120.373 120.500 -0.108 0.000 2.193 30 R HA -0.108 4.183 4.340 -0.082 0.000 0.229 30 R C 1.865 178.108 176.300 -0.094 0.000 1.110 30 R CA 1.567 57.608 56.100 -0.099 0.000 0.988 30 R CB -0.218 30.039 30.300 -0.071 0.000 0.871 30 R HN 0.528 nan 8.270 nan 0.000 0.458 31 K N -0.702 119.647 120.400 -0.085 0.000 2.097 31 K HA -0.097 4.175 4.320 -0.082 0.000 0.206 31 K C 1.598 178.148 176.600 -0.082 0.000 1.049 31 K CA 1.976 58.219 56.287 -0.073 0.000 0.933 31 K CB 0.156 32.619 32.500 -0.061 0.000 0.717 31 K HN 0.412 nan 8.250 nan 0.000 0.442 32 T N -2.925 111.565 114.554 -0.106 0.000 2.958 32 T HA 0.269 4.570 4.350 -0.082 0.000 0.256 32 T C 0.477 175.083 174.700 -0.157 0.000 0.983 32 T CA -0.416 61.617 62.100 -0.111 0.000 0.924 32 T CB 0.248 69.056 68.868 -0.098 0.000 1.136 32 T HN -0.125 nan 8.240 nan 0.000 0.506 33 L N 1.822 122.914 121.223 -0.218 0.000 2.329 33 L HA 0.654 4.945 4.340 -0.082 0.000 0.279 33 L C -0.024 176.694 176.870 -0.254 0.000 1.014 33 L CA -1.178 53.465 54.840 -0.328 0.000 0.814 33 L CB 2.007 43.708 42.059 -0.597 0.000 1.257 33 L HN -0.012 nan 8.230 nan 0.000 0.424 34 R N 1.241 121.609 120.500 -0.220 0.000 2.720 34 R HA 0.463 4.754 4.340 -0.082 0.000 0.272 34 R C -0.443 175.776 176.300 -0.135 0.000 0.991 34 R CA -0.938 54.994 56.100 -0.280 0.000 1.010 34 R CB 0.914 30.962 30.300 -0.421 0.000 1.141 34 R HN 0.644 nan 8.270 nan 0.000 0.494 35 H N -0.345 118.772 119.070 0.078 0.000 2.839 35 H HA -0.152 4.352 4.556 -0.087 0.000 0.298 35 H C -0.552 174.907 175.328 0.218 0.000 1.224 35 H CA 0.282 56.420 56.048 0.150 0.000 1.144 35 H CB -1.837 28.026 29.762 0.168 0.000 1.372 35 H HN 0.428 nan 8.280 nan 0.000 0.408 36 L N 1.234 122.567 121.223 0.183 0.000 2.462 36 L HA 0.007 4.298 4.340 -0.082 0.000 0.272 36 L C 1.234 178.239 176.870 0.225 0.000 1.166 36 L CA 0.533 55.481 54.840 0.180 0.000 0.880 36 L CB 0.465 42.556 42.059 0.053 0.000 1.142 36 L HN 0.125 nan 8.230 nan 0.000 0.473 37 D N 1.591 122.158 120.400 0.278 0.000 2.929 37 D HA 0.104 4.695 4.640 -0.082 0.000 0.291 37 D C -0.267 176.280 176.300 0.412 0.000 1.086 37 D CA 0.508 54.731 54.000 0.372 0.000 0.971 37 D CB 0.516 41.650 40.800 0.556 0.000 1.275 37 D HN 0.542 nan 8.370 nan 0.000 0.469 38 W N 0.956 122.329 121.300 0.122 0.000 3.075 38 W HA 0.598 5.240 4.660 -0.030 0.000 0.334 38 W C -1.737 174.876 176.519 0.157 0.000 1.243 38 W CA -1.375 56.003 57.345 0.054 0.000 1.170 38 W CB 0.450 29.866 29.460 -0.073 0.000 1.452 38 W HN -0.160 nan 8.180 nan 0.000 0.572 39 F N -0.106 119.861 119.950 0.028 0.000 2.613 39 F HA 0.838 5.327 4.527 -0.064 0.000 0.314 39 F C -1.104 174.759 175.800 0.105 0.000 1.075 39 F CA -1.654 56.298 58.000 -0.080 0.000 0.945 39 F CB 2.122 41.096 39.000 -0.044 0.000 1.310 39 F HN 0.472 nan 8.300 nan 0.000 0.467 40 E N 1.531 121.872 120.200 0.235 0.000 2.260 40 E HA 0.443 4.744 4.350 -0.082 0.000 0.266 40 E C -1.538 175.193 176.600 0.217 0.000 0.887 40 E CA -1.054 55.455 56.400 0.181 0.000 0.777 40 E CB 2.748 32.553 29.700 0.174 0.000 1.205 40 E HN 0.536 nan 8.360 nan 0.000 0.414 41 V N 4.609 124.654 119.914 0.219 0.000 2.470 41 V HA 0.007 4.078 4.120 -0.082 0.000 0.276 41 V C 1.020 177.177 176.094 0.105 0.000 1.040 41 V CA 0.118 62.518 62.300 0.166 0.000 1.008 41 V CB 0.752 32.672 31.823 0.161 0.000 0.990 41 V HN 0.649 nan 8.190 nan 0.000 0.477 42 K N 3.078 123.528 120.400 0.084 0.000 2.202 42 K HA 0.300 4.571 4.320 -0.082 0.000 0.201 42 K C 0.387 177.018 176.600 0.052 0.000 1.051 42 K CA 0.637 56.962 56.287 0.063 0.000 0.977 42 K CB 0.607 33.139 32.500 0.055 0.000 0.792 42 K HN 0.716 nan 8.250 nan 0.000 0.469 43 E N 0.052 120.283 120.200 0.052 0.000 2.392 43 E HA 0.413 4.714 4.350 -0.082 0.000 0.279 43 E C -1.078 175.552 176.600 0.050 0.000 0.964 43 E CA -0.454 55.974 56.400 0.046 0.000 0.777 43 E CB 2.573 32.295 29.700 0.038 0.000 1.249 43 E HN -0.083 nan 8.360 nan 0.000 0.449 44 I N 2.263 122.865 120.570 0.053 0.000 2.418 44 I HA 0.477 4.598 4.170 -0.082 0.000 0.287 44 I C -0.140 176.014 176.117 0.062 0.000 1.008 44 I CA -0.420 60.919 61.300 0.065 0.000 1.104 44 I CB 1.346 39.391 38.000 0.075 0.000 1.264 44 I HN 0.281 nan 8.210 nan 0.000 0.438 45 R N 3.413 123.950 120.500 0.062 0.000 2.947 45 R HA 0.937 5.228 4.340 -0.082 0.000 0.253 45 R C -0.537 175.784 176.300 0.035 0.000 1.208 45 R CA -1.205 54.919 56.100 0.040 0.000 1.012 45 R CB 2.245 32.560 30.300 0.025 0.000 1.267 45 R HN 0.757 nan 8.270 nan 0.000 0.473 46 G N -0.324 108.473 108.800 -0.005 0.000 2.349 46 G HA2 0.342 4.253 3.960 -0.082 0.000 0.294 46 G HA3 0.342 4.253 3.960 -0.082 0.000 0.294 46 G C -1.291 173.569 174.900 -0.067 0.000 1.380 46 G CA -0.609 44.461 45.100 -0.050 0.000 0.811 46 G HN 0.588 nan 8.290 nan 0.000 0.519 47 T N -1.736 112.762 114.554 -0.093 0.000 2.945 47 T HA 0.794 5.095 4.350 -0.082 0.000 0.286 47 T C -0.155 174.483 174.700 -0.104 0.000 1.025 47 T CA -0.688 61.365 62.100 -0.079 0.000 1.039 47 T CB 1.713 70.545 68.868 -0.061 0.000 1.068 47 T HN 0.554 nan 8.240 nan 0.000 0.497 48 I N 0.831 121.357 120.570 -0.075 0.000 2.474 48 I HA 0.668 4.790 4.170 -0.082 0.000 0.294 48 I C 0.709 176.792 176.117 -0.055 0.000 1.005 48 I CA -0.823 60.434 61.300 -0.072 0.000 1.113 48 I CB 2.021 39.989 38.000 -0.053 0.000 1.289 48 I HN 0.977 nan 8.210 nan 0.000 0.436 49 G N 2.980 111.747 108.800 -0.055 0.000 3.211 49 G HA2 0.306 4.217 3.960 -0.082 0.000 0.262 49 G HA3 0.306 4.217 3.960 -0.082 0.000 0.262 49 G C 0.255 175.136 174.900 -0.032 0.000 1.352 49 G CA -0.186 44.891 45.100 -0.039 0.000 1.004 49 G HN 0.498 nan 8.290 nan 0.000 0.559 50 E N -0.279 119.906 120.200 -0.024 0.000 2.265 50 E HA -0.070 4.231 4.350 -0.082 0.000 0.196 50 E C 1.989 178.578 176.600 -0.017 0.000 0.996 50 E CA 1.081 57.470 56.400 -0.018 0.000 0.832 50 E CB 0.043 29.735 29.700 -0.014 0.000 0.756 50 E HN 0.403 nan 8.360 nan 0.000 0.491 51 A N 0.049 122.857 122.820 -0.020 0.000 2.500 51 A HA 0.516 4.787 4.320 -0.082 0.000 0.267 51 A C 1.051 178.622 177.584 -0.023 0.000 1.290 51 A CA 0.687 52.714 52.037 -0.017 0.000 0.928 51 A CB 0.046 19.039 19.000 -0.012 0.000 1.066 51 A HN 0.232 nan 8.150 nan 0.000 0.516 52 G N -0.965 107.815 108.800 -0.034 0.000 2.578 52 G HA2 -0.123 3.788 3.960 -0.082 0.000 0.232 52 G HA3 -0.123 3.788 3.960 -0.082 0.000 0.232 52 G C -0.062 174.786 174.900 -0.086 0.000 1.176 52 G CA -0.371 44.701 45.100 -0.046 0.000 0.968 52 G HN 0.842 nan 8.290 nan 0.000 0.583 53 V N 2.195 122.029 119.914 -0.133 0.000 2.617 53 V HA 0.319 4.390 4.120 -0.082 0.000 0.304 53 V C 1.587 177.554 176.094 -0.211 0.000 1.040 53 V CA 1.867 64.007 62.300 -0.267 0.000 1.149 53 V CB 1.196 32.678 31.823 -0.569 0.000 0.914 53 V HN 0.995 nan 8.190 nan 0.000 0.487 54 K N 3.785 124.069 120.400 -0.192 0.000 2.161 54 K HA 0.166 4.437 4.320 -0.082 0.000 0.205 54 K C 0.480 177.002 176.600 -0.129 0.000 1.035 54 K CA 1.053 57.266 56.287 -0.123 0.000 0.970 54 K CB 0.446 32.896 32.500 -0.083 0.000 0.866 54 K HN 0.673 nan 8.250 nan 0.000 0.461 55 E N 0.287 120.393 120.200 -0.157 0.000 2.256 55 E HA 0.156 4.457 4.350 -0.082 0.000 0.268 55 E C -1.242 175.257 176.600 -0.168 0.000 0.877 55 E CA -0.715 55.621 56.400 -0.107 0.000 0.757 55 E CB 1.307 30.984 29.700 -0.039 0.000 1.183 55 E HN 0.105 nan 8.360 nan 0.000 0.418 56 Y N 1.202 121.497 120.300 -0.007 0.000 2.319 56 Y HA 0.161 4.663 4.550 -0.080 0.000 0.328 56 Y C 0.685 176.579 175.900 -0.010 0.000 1.133 56 Y CA 0.121 58.217 58.100 -0.007 0.000 1.265 56 Y CB 0.934 39.389 38.460 -0.007 0.000 1.218 56 Y HN 0.179 nan 8.280 nan 0.000 0.508 57 Q N 2.463 122.344 119.800 0.135 0.000 2.320 57 Q HA 0.517 4.809 4.340 -0.082 0.000 0.268 57 Q C -1.526 174.515 176.000 0.067 0.000 1.023 57 Q CA -0.716 55.130 55.803 0.072 0.000 0.744 57 Q CB 2.276 31.036 28.738 0.036 0.000 1.246 57 Q HN 0.404 nan 8.270 nan 0.000 0.462 58 V N 3.217 123.159 119.914 0.046 0.000 2.357 58 V HA 0.302 4.373 4.120 -0.082 0.000 0.284 58 V C -0.092 176.014 176.094 0.019 0.000 1.018 58 V CA -0.766 61.554 62.300 0.033 0.000 0.841 58 V CB 1.566 33.396 31.823 0.013 0.000 0.991 58 V HN 0.513 nan 8.190 nan 0.000 0.437 59 V N 7.425 127.357 119.914 0.030 0.000 2.432 59 V HA 0.504 4.575 4.120 -0.082 0.000 0.271 59 V C -0.051 176.066 176.094 0.039 0.000 1.046 59 V CA -0.227 62.089 62.300 0.027 0.000 0.945 59 V CB 0.931 32.772 31.823 0.030 0.000 0.992 59 V HN 0.773 nan 8.190 nan 0.000 0.471 60 L N 1.694 122.936 121.223 0.032 0.000 2.424 60 L HA 0.813 5.105 4.340 -0.082 0.000 0.258 60 L C -0.606 176.291 176.870 0.045 0.000 0.995 60 L CA -0.872 54.004 54.840 0.060 0.000 0.821 60 L CB 2.467 44.567 42.059 0.069 0.000 1.383 60 L HN 0.289 nan 8.230 nan 0.000 0.410 61 E N 1.980 122.216 120.200 0.060 0.000 2.227 61 E HA 0.479 4.780 4.350 -0.082 0.000 0.282 61 E C -0.985 175.591 176.600 -0.040 0.000 1.015 61 E CA -0.499 55.909 56.400 0.014 0.000 0.823 61 E CB 2.769 32.484 29.700 0.025 0.000 1.081 61 E HN 0.477 nan 8.360 nan 0.000 0.396 62 V N 1.897 121.757 119.914 -0.090 0.000 2.409 62 V HA 0.491 4.562 4.120 -0.082 0.000 0.291 62 V C 0.424 176.343 176.094 -0.292 0.000 1.020 62 V CA -0.854 61.353 62.300 -0.155 0.000 0.848 62 V CB 1.886 33.685 31.823 -0.040 0.000 0.990 62 V HN 0.711 nan 8.190 nan 0.000 0.430 63 G N 4.269 112.579 108.800 -0.817 0.000 2.356 63 G HA2 0.751 4.662 3.960 -0.082 0.000 0.322 63 G HA3 0.751 4.662 3.960 -0.082 0.000 0.322 63 G C -1.047 173.663 174.900 -0.318 0.000 1.125 63 G CA -0.391 44.031 45.100 -1.130 0.000 0.885 63 G HN 0.727 nan 8.290 nan 0.000 0.467 64 F N 0.685 120.580 119.950 -0.092 0.000 2.588 64 F HA 0.812 5.287 4.527 -0.087 0.000 0.310 64 F C 0.031 176.004 175.800 0.289 0.000 1.082 64 F CA -1.830 56.260 58.000 0.149 0.000 0.929 64 F CB 1.533 40.577 39.000 0.073 0.000 1.254 64 F HN 0.666 nan 8.300 nan 0.000 0.455 65 A N 3.849 126.897 122.820 0.381 0.000 2.409 65 A HA 0.563 4.834 4.320 -0.082 0.000 0.262 65 A C -0.456 177.113 177.584 -0.025 0.000 1.113 65 A CA -0.577 51.419 52.037 -0.067 0.000 0.790 65 A CB 0.149 19.070 19.000 -0.131 0.000 1.046 65 A HN 0.847 nan 8.150 nan 0.000 0.496 66 L N 2.809 123.914 121.223 -0.196 0.000 2.367 66 L HA 0.168 4.459 4.340 -0.082 0.000 0.275 66 L C 0.702 177.518 176.870 -0.089 0.000 1.129 66 L CA -0.124 54.675 54.840 -0.070 0.000 0.839 66 L CB 0.577 42.568 42.059 -0.114 0.000 1.133 66 L HN 0.760 nan 8.230 nan 0.000 0.453 67 E N 2.807 123.007 120.200 -0.001 0.000 2.404 67 E HA 0.110 4.411 4.350 -0.082 0.000 0.261 67 E C -0.434 176.142 176.600 -0.040 0.000 1.074 67 E CA -0.228 56.148 56.400 -0.040 0.000 0.917 67 E CB 0.954 30.690 29.700 0.060 0.000 0.965 67 E HN 0.510 nan 8.360 nan 0.000 0.433 68 E N 0.000 120.169 120.200 -0.052 0.000 2.725 68 E HA 0.000 4.301 4.350 -0.082 0.000 0.291 68 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 68 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440