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_K 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 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.878 174.900 -0.037 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 3 K N -0.871 119.493 120.400 -0.061 0.000 2.542 3 K HA 0.314 4.635 4.320 0.001 0.000 0.276 3 K C -0.149 176.334 176.600 -0.196 0.000 0.963 3 K CA 0.320 56.501 56.287 -0.177 0.000 0.975 3 K CB 0.635 32.982 32.500 -0.255 0.000 0.901 3 K HN 0.278 nan 8.250 nan 0.000 0.506 4 V N 3.057 122.786 119.914 -0.309 0.000 2.680 4 V HA 0.359 4.479 4.120 0.001 0.000 0.309 4 V C -1.025 174.820 176.094 -0.414 0.000 1.052 4 V CA -0.916 61.254 62.300 -0.217 0.000 0.908 4 V CB 1.046 32.806 31.823 -0.106 0.000 1.001 4 V HN 0.555 nan 8.190 nan 0.000 0.431 5 Y N 1.931 122.216 120.300 -0.024 0.000 2.549 5 Y HA 0.679 5.229 4.550 0.001 0.000 0.339 5 Y C 0.106 175.890 175.900 -0.194 0.000 1.053 5 Y CA -0.838 57.220 58.100 -0.070 0.000 1.105 5 Y CB 1.922 40.465 38.460 0.139 0.000 1.258 5 Y HN 0.525 nan 8.280 nan 0.000 0.478 6 K N 1.621 121.804 120.400 -0.363 0.000 2.259 6 K HA 0.535 4.856 4.320 0.001 0.000 0.249 6 K C -1.579 174.751 176.600 -0.451 0.000 0.942 6 K CA -0.838 55.188 56.287 -0.436 0.000 0.816 6 K CB 1.157 33.299 32.500 -0.596 0.000 1.155 6 K HN 0.619 nan 8.250 nan 0.000 0.428 7 K N 2.639 122.931 120.400 -0.181 0.000 2.274 7 K HA 0.333 4.653 4.320 0.001 0.000 0.262 7 K C -0.917 175.682 176.600 -0.002 0.000 0.961 7 K CA -0.968 55.251 56.287 -0.114 0.000 0.833 7 K CB 1.878 34.342 32.500 -0.060 0.000 1.102 7 K HN 0.451 nan 8.250 nan 0.000 0.436 8 V N -0.787 119.170 119.914 0.072 0.000 2.667 8 V HA 0.465 4.585 4.120 0.001 0.000 0.308 8 V C -0.436 175.680 176.094 0.037 0.000 1.048 8 V CA -0.897 61.454 62.300 0.085 0.000 0.928 8 V CB 1.773 33.684 31.823 0.146 0.000 1.004 8 V HN 0.794 nan 8.190 nan 0.000 0.444 9 E N 2.783 123.001 120.200 0.030 0.000 2.081 9 E HA 0.614 4.965 4.350 0.001 0.000 0.276 9 E C -1.310 175.298 176.600 0.013 0.000 0.950 9 E CA -0.477 55.935 56.400 0.020 0.000 0.776 9 E CB 1.177 30.890 29.700 0.022 0.000 1.094 9 E HN 0.738 nan 8.360 nan 0.000 0.402 10 L N 3.273 124.499 121.223 0.004 0.000 2.333 10 L HA 0.588 4.929 4.340 0.001 0.000 0.269 10 L C -0.810 176.056 176.870 -0.006 0.000 1.010 10 L CA -1.280 53.556 54.840 -0.008 0.000 0.818 10 L CB 2.140 44.184 42.059 -0.025 0.000 1.306 10 L HN 0.264 nan 8.230 nan 0.000 0.430 11 V N 0.866 120.775 119.914 -0.008 0.000 2.376 11 V HA 0.494 4.615 4.120 0.001 0.000 0.287 11 V C 0.446 176.533 176.094 -0.012 0.000 1.015 11 V CA -0.600 61.698 62.300 -0.004 0.000 0.834 11 V CB 1.277 33.103 31.823 0.004 0.000 1.001 11 V HN 0.862 nan 8.190 nan 0.000 0.428 12 G N 2.913 111.702 108.800 -0.019 0.000 2.420 12 G HA2 0.614 4.575 3.960 0.001 0.000 0.284 12 G HA3 0.614 4.575 3.960 0.001 0.000 0.284 12 G C 0.003 174.904 174.900 0.003 0.000 1.177 12 G CA 0.022 45.108 45.100 -0.023 0.000 0.841 12 G HN 0.798 nan 8.290 nan 0.000 0.527 13 T N -1.992 112.566 114.554 0.007 0.000 2.906 13 T HA 0.751 5.102 4.350 0.001 0.000 0.295 13 T C -0.513 174.208 174.700 0.036 0.000 1.061 13 T CA -0.718 61.400 62.100 0.030 0.000 1.000 13 T CB 2.089 70.969 68.868 0.019 0.000 1.103 13 T HN 1.211 nan 8.240 nan 0.000 0.486 14 S N 0.407 116.152 115.700 0.075 0.000 2.558 14 S HA 0.318 4.788 4.470 0.001 0.000 0.277 14 S C 0.005 174.691 174.600 0.144 0.000 1.143 14 S CA -0.652 57.595 58.200 0.078 0.000 0.865 14 S CB 1.669 64.900 63.200 0.052 0.000 1.102 14 S HN 0.819 nan 8.310 nan 0.000 0.454 15 E N 1.560 121.823 120.200 0.105 0.000 2.435 15 E HA 0.010 4.360 4.350 0.001 0.000 0.195 15 E C 1.013 177.728 176.600 0.191 0.000 1.029 15 E CA 0.484 56.958 56.400 0.124 0.000 0.865 15 E CB 0.222 29.956 29.700 0.057 0.000 0.833 15 E HN 0.689 nan 8.360 nan 0.000 0.510 16 E N 0.332 120.613 120.200 0.136 0.000 2.060 16 E HA 0.094 4.445 4.350 0.001 0.000 0.189 16 E C 0.955 177.564 176.600 0.015 0.000 0.974 16 E CA 0.621 57.065 56.400 0.074 0.000 0.808 16 E CB 0.434 30.144 29.700 0.017 0.000 0.768 16 E HN 0.155 nan 8.360 nan 0.000 0.453 17 G N -1.044 107.691 108.800 -0.108 0.000 2.320 17 G HA2 0.151 4.112 3.960 0.001 0.000 0.296 17 G HA3 0.151 4.112 3.960 0.001 0.000 0.296 17 G C -0.102 174.518 174.900 -0.468 0.000 1.306 17 G CA -0.824 43.957 45.100 -0.532 0.000 0.836 17 G HN 0.003 nan 8.290 nan 0.000 0.517 18 L N -0.283 120.635 121.223 -0.507 0.000 2.005 18 L HA 0.027 4.367 4.340 0.001 0.000 0.207 18 L C 2.840 179.631 176.870 -0.132 0.000 1.072 18 L CA 1.671 56.358 54.840 -0.255 0.000 0.744 18 L CB -0.399 41.545 42.059 -0.191 0.000 0.895 18 L HN 0.669 nan 8.230 nan 0.000 0.433 19 E N 0.419 120.547 120.200 -0.120 0.000 2.097 19 E HA -0.250 4.100 4.350 0.001 0.000 0.196 19 E C 2.215 178.766 176.600 -0.082 0.000 1.000 19 E CA 1.616 57.969 56.400 -0.079 0.000 0.804 19 E CB -0.307 29.357 29.700 -0.060 0.000 0.740 19 E HN 0.472 nan 8.360 nan 0.000 0.454 20 A N 0.629 123.400 122.820 -0.081 0.000 1.969 20 A HA -0.047 4.274 4.320 0.001 0.000 0.218 20 A C 2.307 179.860 177.584 -0.053 0.000 1.169 20 A CA 1.630 53.632 52.037 -0.059 0.000 0.635 20 A CB -0.668 18.307 19.000 -0.042 0.000 0.810 20 A HN 0.295 nan 8.150 nan 0.000 0.445 21 A N 0.227 123.019 122.820 -0.047 0.000 1.873 21 A HA -0.077 4.243 4.320 0.001 0.000 0.215 21 A C 2.091 179.634 177.584 -0.068 0.000 1.186 21 A CA 1.491 53.512 52.037 -0.027 0.000 0.616 21 A CB -0.632 18.377 19.000 0.015 0.000 0.823 21 A HN 0.475 nan 8.150 nan 0.000 0.442 22 I N -0.357 120.151 120.570 -0.103 0.000 2.163 22 I HA -0.317 3.853 4.170 0.001 0.000 0.243 22 I C 2.707 178.695 176.117 -0.215 0.000 1.085 22 I CA 1.429 62.613 61.300 -0.194 0.000 1.347 22 I CB -0.374 37.470 38.000 -0.260 0.000 1.044 22 I HN 0.356 nan 8.210 nan 0.000 0.408 23 Q N 0.427 120.132 119.800 -0.159 0.000 2.170 23 Q HA -0.157 4.183 4.340 0.001 0.000 0.203 23 Q C 2.439 178.375 176.000 -0.107 0.000 0.976 23 Q CA 1.681 57.403 55.803 -0.135 0.000 0.858 23 Q CB -0.322 28.361 28.738 -0.090 0.000 0.907 23 Q HN 0.610 nan 8.270 nan 0.000 0.433 24 A N 1.014 123.782 122.820 -0.086 0.000 1.898 24 A HA -0.049 4.272 4.320 0.001 0.000 0.216 24 A C 2.341 179.880 177.584 -0.075 0.000 1.181 24 A CA 1.669 53.667 52.037 -0.065 0.000 0.620 24 A CB -0.579 18.395 19.000 -0.044 0.000 0.819 24 A HN 0.359 nan 8.150 nan 0.000 0.442 25 A N -0.070 122.694 122.820 -0.092 0.000 1.877 25 A HA -0.055 4.265 4.320 0.001 0.000 0.216 25 A C 2.161 179.679 177.584 -0.111 0.000 1.186 25 A CA 1.536 53.516 52.037 -0.095 0.000 0.620 25 A CB -0.652 18.284 19.000 -0.106 0.000 0.822 25 A HN 0.465 nan 8.150 nan 0.000 0.443 26 L N -0.903 120.232 121.223 -0.147 0.000 2.093 26 L HA -0.164 4.176 4.340 0.001 0.000 0.208 26 L C 3.063 179.872 176.870 -0.102 0.000 1.085 26 L CA 0.962 55.718 54.840 -0.141 0.000 0.755 26 L CB -0.634 41.315 42.059 -0.184 0.000 0.904 26 L HN 0.459 nan 8.230 nan 0.000 0.435 27 A N 0.298 123.064 122.820 -0.090 0.000 1.933 27 A HA -0.235 4.085 4.320 0.001 0.000 0.218 27 A C 2.369 179.912 177.584 -0.068 0.000 1.175 27 A CA 1.767 53.762 52.037 -0.070 0.000 0.628 27 A CB -0.398 18.566 19.000 -0.059 0.000 0.814 27 A HN 0.286 nan 8.150 nan 0.000 0.444 28 R N 0.120 120.578 120.500 -0.071 0.000 2.075 28 R HA 0.127 4.468 4.340 0.001 0.000 0.226 28 R C 2.146 178.396 176.300 -0.083 0.000 1.114 28 R CA 1.730 57.790 56.100 -0.067 0.000 0.972 28 R CB -1.028 29.236 30.300 -0.058 0.000 0.869 28 R HN 0.334 nan 8.270 nan 0.000 0.437 29 A N 0.913 123.675 122.820 -0.097 0.000 1.917 29 A HA -0.236 4.084 4.320 0.001 0.000 0.219 29 A C 2.267 179.769 177.584 -0.137 0.000 1.182 29 A CA 1.904 53.865 52.037 -0.127 0.000 0.633 29 A CB -0.678 18.244 19.000 -0.130 0.000 0.819 29 A HN 0.432 nan 8.150 nan 0.000 0.448 30 R N -0.224 120.211 120.500 -0.108 0.000 2.193 30 R HA -0.095 4.246 4.340 0.001 0.000 0.229 30 R C 1.889 178.130 176.300 -0.097 0.000 1.110 30 R CA 1.499 57.539 56.100 -0.100 0.000 0.988 30 R CB -0.167 30.089 30.300 -0.073 0.000 0.871 30 R HN 0.542 nan 8.270 nan 0.000 0.458 31 K N -0.985 119.362 120.400 -0.089 0.000 2.217 31 K HA -0.054 4.266 4.320 0.001 0.000 0.202 31 K C 1.440 177.990 176.600 -0.084 0.000 1.051 31 K CA 1.752 57.994 56.287 -0.075 0.000 0.952 31 K CB 0.329 32.792 32.500 -0.062 0.000 0.736 31 K HN 0.373 nan 8.250 nan 0.000 0.453 32 T N -2.779 111.710 114.554 -0.108 0.000 2.969 32 T HA 0.271 4.622 4.350 0.001 0.000 0.258 32 T C 0.586 175.191 174.700 -0.158 0.000 0.962 32 T CA -0.399 61.634 62.100 -0.111 0.000 0.903 32 T CB 0.221 69.032 68.868 -0.095 0.000 1.177 32 T HN -0.131 nan 8.240 nan 0.000 0.511 33 L N 1.540 122.630 121.223 -0.221 0.000 2.331 33 L HA 0.680 5.020 4.340 0.001 0.000 0.275 33 L C 0.004 176.711 176.870 -0.272 0.000 1.022 33 L CA -1.195 53.438 54.840 -0.345 0.000 0.812 33 L CB 1.793 43.491 42.059 -0.602 0.000 1.257 33 L HN -0.012 nan 8.230 nan 0.000 0.435 34 R N 0.785 121.132 120.500 -0.254 0.000 2.803 34 R HA 0.465 4.806 4.340 0.001 0.000 0.276 34 R C -0.683 175.535 176.300 -0.137 0.000 0.978 34 R CA -0.976 54.958 56.100 -0.277 0.000 0.939 34 R CB 1.322 31.384 30.300 -0.397 0.000 1.179 34 R HN 0.658 nan 8.270 nan 0.000 0.472 35 H N 0.054 119.173 119.070 0.081 0.000 2.839 35 H HA -0.151 4.406 4.556 0.001 0.000 0.298 35 H C -0.469 174.999 175.328 0.235 0.000 1.224 35 H CA 0.284 56.428 56.048 0.161 0.000 1.144 35 H CB -1.782 28.094 29.762 0.189 0.000 1.372 35 H HN 0.447 nan 8.280 nan 0.000 0.408 36 L N 1.188 122.533 121.223 0.203 0.000 2.559 36 L HA -0.048 4.293 4.340 0.001 0.000 0.274 36 L C 1.308 178.329 176.870 0.252 0.000 1.205 36 L CA 0.649 55.609 54.840 0.200 0.000 0.907 36 L CB 0.375 42.474 42.059 0.065 0.000 1.153 36 L HN 0.127 nan 8.230 nan 0.000 0.490 37 D N 1.610 122.199 120.400 0.315 0.000 2.856 37 D HA 0.109 4.750 4.640 0.001 0.000 0.283 37 D C -0.195 176.366 176.300 0.434 0.000 1.051 37 D CA 0.519 54.755 54.000 0.393 0.000 0.965 37 D CB 0.460 41.588 40.800 0.546 0.000 1.201 37 D HN 0.558 nan 8.370 nan 0.000 0.474 38 W N 0.788 122.169 121.300 0.135 0.000 3.042 38 W HA 0.583 5.244 4.660 0.001 0.000 0.342 38 W C -1.847 174.787 176.519 0.192 0.000 1.240 38 W CA -1.371 56.026 57.345 0.087 0.000 1.166 38 W CB 0.500 29.927 29.460 -0.054 0.000 1.469 38 W HN -0.155 nan 8.180 nan 0.000 0.579 39 F N -0.075 119.885 119.950 0.018 0.000 2.613 39 F HA 0.813 5.340 4.527 0.001 0.000 0.310 39 F C -1.178 174.676 175.800 0.088 0.000 1.085 39 F CA -1.522 56.411 58.000 -0.111 0.000 0.945 39 F CB 2.039 41.006 39.000 -0.055 0.000 1.298 39 F HN 0.476 nan 8.300 nan 0.000 0.455 40 E N 1.635 121.935 120.200 0.167 0.000 2.234 40 E HA 0.536 4.886 4.350 0.001 0.000 0.266 40 E C -1.493 175.223 176.600 0.194 0.000 0.877 40 E CA -1.235 55.245 56.400 0.133 0.000 0.758 40 E CB 3.015 32.801 29.700 0.144 0.000 1.170 40 E HN 0.540 nan 8.360 nan 0.000 0.415 41 V N 4.077 124.098 119.914 0.178 0.000 2.498 41 V HA 0.079 4.200 4.120 0.001 0.000 0.279 41 V C 0.759 176.912 176.094 0.097 0.000 1.048 41 V CA -0.085 62.309 62.300 0.156 0.000 0.967 41 V CB 1.158 33.074 31.823 0.155 0.000 0.988 41 V HN 0.652 nan 8.190 nan 0.000 0.473 42 K N 2.702 123.150 120.400 0.080 0.000 2.306 42 K HA 0.310 4.630 4.320 0.001 0.000 0.200 42 K C 0.284 176.914 176.600 0.051 0.000 1.083 42 K CA 0.632 56.955 56.287 0.060 0.000 0.959 42 K CB 0.604 33.136 32.500 0.053 0.000 0.994 42 K HN 0.809 nan 8.250 nan 0.000 0.492 43 E N 0.081 120.312 120.200 0.051 0.000 2.383 43 E HA 0.481 4.832 4.350 0.001 0.000 0.275 43 E C -0.904 175.728 176.600 0.053 0.000 0.918 43 E CA -0.532 55.895 56.400 0.046 0.000 0.764 43 E CB 2.598 32.320 29.700 0.037 0.000 1.252 43 E HN -0.111 nan 8.360 nan 0.000 0.449 44 I N 1.480 122.083 120.570 0.055 0.000 2.436 44 I HA 0.726 4.897 4.170 0.001 0.000 0.289 44 I C -0.420 175.736 176.117 0.064 0.000 1.010 44 I CA -0.504 60.838 61.300 0.069 0.000 1.098 44 I CB 1.597 39.645 38.000 0.080 0.000 1.266 44 I HN 0.662 nan 8.210 nan 0.000 0.434 45 A N 4.269 127.127 122.820 0.063 0.000 2.524 45 A HA 1.052 5.372 4.320 0.001 0.000 0.289 45 A C -0.541 177.058 177.584 0.025 0.000 1.248 45 A CA -0.460 51.599 52.037 0.037 0.000 0.712 45 A CB 1.862 20.875 19.000 0.022 0.000 1.312 45 A HN 0.877 nan 8.150 nan 0.000 0.441 46 G N -1.540 107.248 108.800 -0.020 0.000 2.368 46 G HA2 0.623 4.584 3.960 0.001 0.000 0.293 46 G HA3 0.623 4.584 3.960 0.001 0.000 0.293 46 G C -0.670 174.178 174.900 -0.086 0.000 1.467 46 G CA 0.336 45.391 45.100 -0.076 0.000 0.804 46 G HN 1.592 nan 8.290 nan 0.000 0.535 47 T N -1.659 112.830 114.554 -0.108 0.000 2.943 47 T HA 0.793 5.143 4.350 0.001 0.000 0.284 47 T C -0.125 174.511 174.700 -0.107 0.000 1.015 47 T CA -0.684 61.365 62.100 -0.084 0.000 1.042 47 T CB 1.735 70.565 68.868 -0.064 0.000 1.055 47 T HN 0.560 nan 8.240 nan 0.000 0.500 48 I N 0.976 121.500 120.570 -0.076 0.000 2.465 48 I HA 0.646 4.816 4.170 0.001 0.000 0.291 48 I C 0.683 176.768 176.117 -0.053 0.000 1.014 48 I CA -0.771 60.486 61.300 -0.072 0.000 1.093 48 I CB 1.961 39.928 38.000 -0.054 0.000 1.267 48 I HN 0.977 nan 8.210 nan 0.000 0.431 49 G N 3.208 111.977 108.800 -0.052 0.000 3.262 49 G HA2 0.291 4.252 3.960 0.001 0.000 0.229 49 G HA3 0.291 4.252 3.960 0.001 0.000 0.229 49 G C 0.259 175.142 174.900 -0.029 0.000 1.280 49 G CA -0.092 44.986 45.100 -0.037 0.000 0.951 49 G HN 0.460 nan 8.290 nan 0.000 0.589 50 E N -0.275 119.912 120.200 -0.022 0.000 2.208 50 E HA 0.002 4.352 4.350 0.001 0.000 0.193 50 E C 2.126 178.717 176.600 -0.014 0.000 0.988 50 E CA 0.920 57.310 56.400 -0.016 0.000 0.828 50 E CB 0.172 29.865 29.700 -0.012 0.000 0.763 50 E HN 0.378 nan 8.360 nan 0.000 0.478 51 A N -0.123 122.687 122.820 -0.016 0.000 2.423 51 A HA 0.500 4.820 4.320 0.001 0.000 0.246 51 A C 1.090 178.665 177.584 -0.015 0.000 1.278 51 A CA 0.841 52.872 52.037 -0.011 0.000 0.903 51 A CB 0.071 19.067 19.000 -0.007 0.000 0.997 51 A HN 0.241 nan 8.150 nan 0.000 0.510 52 G N -1.057 107.727 108.800 -0.027 0.000 2.709 52 G HA2 -0.122 3.839 3.960 0.001 0.000 0.228 52 G HA3 -0.122 3.839 3.960 0.001 0.000 0.228 52 G C -0.094 174.760 174.900 -0.076 0.000 1.215 52 G CA -0.352 44.726 45.100 -0.037 0.000 1.003 52 G HN 0.756 nan 8.290 nan 0.000 0.584 53 V N 2.521 122.366 119.914 -0.117 0.000 2.509 53 V HA 0.246 4.367 4.120 0.001 0.000 0.297 53 V C 1.767 177.746 176.094 -0.192 0.000 1.014 53 V CA 1.937 64.086 62.300 -0.251 0.000 1.127 53 V CB 1.145 32.657 31.823 -0.518 0.000 0.925 53 V HN 0.903 nan 8.190 nan 0.000 0.480 54 K N 3.994 124.288 120.400 -0.177 0.000 2.078 54 K HA 0.142 4.462 4.320 0.001 0.000 0.203 54 K C 0.715 177.241 176.600 -0.123 0.000 1.043 54 K CA 0.778 56.998 56.287 -0.113 0.000 0.960 54 K CB 0.337 32.790 32.500 -0.078 0.000 0.761 54 K HN 0.757 nan 8.250 nan 0.000 0.448 55 E N -0.280 119.812 120.200 -0.180 0.000 2.263 55 E HA 0.174 4.525 4.350 0.001 0.000 0.268 55 E C -1.659 174.818 176.600 -0.204 0.000 0.884 55 E CA -0.733 55.597 56.400 -0.116 0.000 0.766 55 E CB 1.125 30.794 29.700 -0.052 0.000 1.196 55 E HN 0.065 nan 8.360 nan 0.000 0.416 56 Y N 1.759 122.056 120.300 -0.005 0.000 2.319 56 Y HA 0.208 4.759 4.550 0.001 0.000 0.328 56 Y C 0.334 176.230 175.900 -0.007 0.000 1.133 56 Y CA -0.005 58.093 58.100 -0.004 0.000 1.265 56 Y CB 1.054 39.512 38.460 -0.004 0.000 1.218 56 Y HN 0.301 nan 8.280 nan 0.000 0.508 57 Q N 2.282 122.162 119.800 0.133 0.000 2.310 57 Q HA 0.595 4.936 4.340 0.001 0.000 0.270 57 Q C -1.564 174.480 176.000 0.073 0.000 1.025 57 Q CA -0.825 55.022 55.803 0.074 0.000 0.772 57 Q CB 2.599 31.358 28.738 0.035 0.000 1.253 57 Q HN 0.411 nan 8.270 nan 0.000 0.450 58 V N 3.037 122.982 119.914 0.052 0.000 2.376 58 V HA 0.291 4.412 4.120 0.001 0.000 0.287 58 V C -0.288 175.824 176.094 0.030 0.000 1.015 58 V CA -0.789 61.537 62.300 0.044 0.000 0.834 58 V CB 1.718 33.560 31.823 0.032 0.000 1.001 58 V HN 0.540 nan 8.190 nan 0.000 0.428 59 V N 7.218 127.155 119.914 0.038 0.000 2.408 59 V HA 0.447 4.568 4.120 0.001 0.000 0.267 59 V C -0.153 175.969 176.094 0.047 0.000 1.047 59 V CA -0.219 62.102 62.300 0.033 0.000 0.937 59 V CB 0.928 32.770 31.823 0.033 0.000 0.999 59 V HN 0.739 nan 8.190 nan 0.000 0.472 60 L N 3.041 124.288 121.223 0.041 0.000 2.371 60 L HA 0.766 5.106 4.340 0.001 0.000 0.262 60 L C -0.450 176.448 176.870 0.047 0.000 1.006 60 L CA -0.732 54.150 54.840 0.070 0.000 0.818 60 L CB 1.796 43.911 42.059 0.095 0.000 1.354 60 L HN 0.409 nan 8.230 nan 0.000 0.415 61 E N 1.696 121.929 120.200 0.055 0.000 2.174 61 E HA 0.521 4.871 4.350 0.001 0.000 0.282 61 E C -1.083 175.479 176.600 -0.063 0.000 0.992 61 E CA -0.721 55.680 56.400 0.001 0.000 0.803 61 E CB 2.596 32.300 29.700 0.006 0.000 1.090 61 E HN 0.490 nan 8.360 nan 0.000 0.396 62 V N 2.159 122.015 119.914 -0.097 0.000 2.398 62 V HA 0.468 4.589 4.120 0.001 0.000 0.286 62 V C 0.452 176.367 176.094 -0.298 0.000 1.026 62 V CA -0.678 61.526 62.300 -0.161 0.000 0.868 62 V CB 1.763 33.565 31.823 -0.036 0.000 0.982 62 V HN 0.754 nan 8.190 nan 0.000 0.443 63 G N 4.265 112.583 108.800 -0.804 0.000 2.379 63 G HA2 0.775 4.735 3.960 0.001 0.000 0.327 63 G HA3 0.775 4.735 3.960 0.001 0.000 0.327 63 G C -1.120 173.614 174.900 -0.276 0.000 1.145 63 G CA -0.418 44.033 45.100 -1.083 0.000 0.905 63 G HN 0.716 nan 8.290 nan 0.000 0.466 64 F N -0.027 119.894 119.950 -0.050 0.000 2.613 64 F HA 0.722 5.249 4.527 0.000 0.000 0.310 64 F C -0.294 175.707 175.800 0.335 0.000 1.085 64 F CA -1.738 56.375 58.000 0.189 0.000 0.945 64 F CB 1.696 40.754 39.000 0.097 0.000 1.298 64 F HN 0.544 nan 8.300 nan 0.000 0.455 65 R N 2.689 123.454 120.500 0.441 0.000 2.389 65 R HA 0.469 4.809 4.340 0.001 0.000 0.295 65 R C -1.098 175.225 176.300 0.038 0.000 1.075 65 R CA -0.412 55.703 56.100 0.024 0.000 1.005 65 R CB 0.515 30.775 30.300 -0.066 0.000 0.987 65 R HN 0.887 nan 8.270 nan 0.000 0.452 66 L N 4.492 125.624 121.223 -0.151 0.000 2.360 66 L HA 0.146 4.487 4.340 0.001 0.000 0.276 66 L C 0.507 177.351 176.870 -0.045 0.000 1.121 66 L CA 0.029 54.847 54.840 -0.037 0.000 0.845 66 L CB 1.069 43.072 42.059 -0.093 0.000 1.143 66 L HN 0.679 nan 8.230 nan 0.000 0.452 67 E N 2.728 122.960 120.200 0.052 0.000 2.392 67 E HA 0.076 4.426 4.350 0.001 0.000 0.259 67 E C -0.458 176.141 176.600 -0.001 0.000 1.108 67 E CA -0.600 55.814 56.400 0.023 0.000 0.916 67 E CB 0.675 30.438 29.700 0.104 0.000 0.989 67 E HN 0.412 nan 8.360 nan 0.000 0.432 68 E N 1.494 121.687 120.200 -0.013 0.000 2.373 68 E HA 0.056 4.406 4.350 0.001 0.000 0.267 68 E C 0.218 176.820 176.600 0.004 0.000 1.032 68 E CA 0.050 56.442 56.400 -0.013 0.000 0.889 68 E CB 0.944 30.633 29.700 -0.018 0.000 0.984 68 E HN 0.477 nan 8.360 nan 0.000 0.425 69 T N 0.000 114.555 114.554 0.002 0.000 0.000 69 T HA 0.000 4.351 4.350 0.001 0.000 0.000 69 T CA 0.000 62.102 62.100 0.004 0.000 0.000 69 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000