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 2deg_1_E DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.883 174.900 -0.029 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 3 K N 0.631 121.012 120.400 -0.031 0.000 2.118 3 K HA 0.714 5.033 4.320 -0.003 0.000 0.267 3 K C -1.014 175.526 176.600 -0.100 0.000 0.991 3 K CA -0.489 55.737 56.287 -0.102 0.000 0.916 3 K CB 2.835 35.263 32.500 -0.119 0.000 1.041 3 K HN 0.051 nan 8.250 nan 0.000 0.455 4 V N 2.589 122.381 119.914 -0.204 0.000 2.760 4 V HA 0.359 4.478 4.120 -0.003 0.000 0.309 4 V C -1.330 174.616 176.094 -0.246 0.000 1.077 4 V CA -0.996 61.237 62.300 -0.110 0.000 0.910 4 V CB 1.072 32.865 31.823 -0.049 0.000 1.008 4 V HN 0.619 nan 8.190 nan 0.000 0.424 5 Y N 2.104 122.406 120.300 0.004 0.000 2.549 5 Y HA 0.690 5.238 4.550 -0.003 0.000 0.339 5 Y C 0.142 175.928 175.900 -0.191 0.000 1.053 5 Y CA -0.749 57.329 58.100 -0.037 0.000 1.105 5 Y CB 2.044 40.618 38.460 0.190 0.000 1.258 5 Y HN 0.541 nan 8.280 nan 0.000 0.478 6 K N 1.468 121.621 120.400 -0.411 0.000 2.328 6 K HA 0.581 4.899 4.320 -0.003 0.000 0.246 6 K C -1.625 174.567 176.600 -0.681 0.000 0.955 6 K CA -0.866 55.090 56.287 -0.552 0.000 0.817 6 K CB 1.349 33.421 32.500 -0.713 0.000 1.208 6 K HN 0.628 nan 8.250 nan 0.000 0.432 7 K N 2.136 122.358 120.400 -0.295 0.000 2.345 7 K HA 0.352 4.670 4.320 -0.003 0.000 0.255 7 K C -1.079 175.522 176.600 0.002 0.000 0.934 7 K CA -0.969 55.213 56.287 -0.175 0.000 0.801 7 K CB 2.052 34.500 32.500 -0.087 0.000 1.137 7 K HN 0.458 nan 8.250 nan 0.000 0.424 8 V N -0.890 119.091 119.914 0.111 0.000 2.815 8 V HA 0.515 4.633 4.120 -0.003 0.000 0.314 8 V C -0.590 175.533 176.094 0.049 0.000 1.064 8 V CA -0.832 61.535 62.300 0.113 0.000 0.952 8 V CB 1.784 33.709 31.823 0.170 0.000 1.020 8 V HN 0.839 nan 8.190 nan 0.000 0.439 9 E N 2.773 122.995 120.200 0.036 0.000 2.113 9 E HA 0.645 4.994 4.350 -0.003 0.000 0.273 9 E C -1.375 175.234 176.600 0.015 0.000 0.924 9 E CA -0.607 55.807 56.400 0.024 0.000 0.764 9 E CB 1.444 31.159 29.700 0.025 0.000 1.104 9 E HN 0.791 nan 8.360 nan 0.000 0.406 10 L N 3.180 124.407 121.223 0.006 0.000 2.303 10 L HA 0.604 4.943 4.340 -0.003 0.000 0.266 10 L C -0.794 176.073 176.870 -0.004 0.000 1.011 10 L CA -1.355 53.481 54.840 -0.006 0.000 0.818 10 L CB 2.129 44.173 42.059 -0.023 0.000 1.326 10 L HN 0.326 nan 8.230 nan 0.000 0.435 11 V N 0.677 120.586 119.914 -0.007 0.000 2.376 11 V HA 0.466 4.584 4.120 -0.003 0.000 0.287 11 V C 0.420 176.507 176.094 -0.012 0.000 1.015 11 V CA -0.603 61.695 62.300 -0.003 0.000 0.834 11 V CB 1.271 33.096 31.823 0.004 0.000 1.001 11 V HN 0.858 nan 8.190 nan 0.000 0.428 12 G N 2.939 111.727 108.800 -0.020 0.000 2.372 12 G HA2 0.587 4.545 3.960 -0.003 0.000 0.283 12 G HA3 0.587 4.545 3.960 -0.003 0.000 0.283 12 G C 0.056 174.955 174.900 -0.003 0.000 1.177 12 G CA -0.015 45.069 45.100 -0.027 0.000 0.842 12 G HN 0.771 nan 8.290 nan 0.000 0.503 13 T N -1.594 112.961 114.554 0.002 0.000 2.908 13 T HA 0.763 5.112 4.350 -0.003 0.000 0.290 13 T C -0.400 174.319 174.700 0.032 0.000 1.034 13 T CA -0.791 61.325 62.100 0.027 0.000 1.010 13 T CB 2.119 70.999 68.868 0.020 0.000 1.068 13 T HN 0.985 nan 8.240 nan 0.000 0.481 14 S N 0.276 116.020 115.700 0.073 0.000 2.552 14 S HA 0.326 4.794 4.470 -0.003 0.000 0.272 14 S C -0.025 174.664 174.600 0.149 0.000 1.150 14 S CA -0.660 57.586 58.200 0.077 0.000 0.849 14 S CB 1.758 64.985 63.200 0.046 0.000 1.113 14 S HN 0.825 nan 8.310 nan 0.000 0.458 15 E N 1.210 121.477 120.200 0.111 0.000 2.435 15 E HA 0.038 4.387 4.350 -0.003 0.000 0.195 15 E C 0.891 177.610 176.600 0.198 0.000 1.029 15 E CA 0.405 56.886 56.400 0.136 0.000 0.865 15 E CB 0.225 29.963 29.700 0.062 0.000 0.833 15 E HN 0.660 nan 8.360 nan 0.000 0.510 16 E N 0.115 120.395 120.200 0.134 0.000 2.190 16 E HA 0.126 4.474 4.350 -0.003 0.000 0.191 16 E C 0.841 177.427 176.600 -0.023 0.000 0.978 16 E CA 0.425 56.863 56.400 0.063 0.000 0.839 16 E CB 0.677 30.383 29.700 0.010 0.000 0.787 16 E HN 0.164 nan 8.360 nan 0.000 0.473 17 G N -0.757 107.929 108.800 -0.190 0.000 2.341 17 G HA2 0.027 3.986 3.960 -0.003 0.000 0.293 17 G HA3 0.027 3.986 3.960 -0.003 0.000 0.293 17 G C -0.115 174.415 174.900 -0.617 0.000 1.298 17 G CA -0.844 43.857 45.100 -0.664 0.000 0.868 17 G HN -0.002 nan 8.290 nan 0.000 0.540 18 L N -0.201 120.670 121.223 -0.587 0.000 2.027 18 L HA 0.040 4.378 4.340 -0.003 0.000 0.206 18 L C 2.828 179.599 176.870 -0.165 0.000 1.074 18 L CA 1.751 56.407 54.840 -0.306 0.000 0.745 18 L CB -0.427 41.510 42.059 -0.203 0.000 0.898 18 L HN 0.672 nan 8.230 nan 0.000 0.433 19 E N 0.594 120.708 120.200 -0.144 0.000 2.058 19 E HA -0.228 4.121 4.350 -0.003 0.000 0.194 19 E C 2.273 178.810 176.600 -0.106 0.000 0.997 19 E CA 1.520 57.861 56.400 -0.100 0.000 0.801 19 E CB -0.367 29.290 29.700 -0.072 0.000 0.746 19 E HN 0.452 nan 8.360 nan 0.000 0.450 20 A N 0.888 123.644 122.820 -0.106 0.000 1.940 20 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 20 A C 2.354 179.896 177.584 -0.071 0.000 1.176 20 A CA 1.915 53.905 52.037 -0.078 0.000 0.631 20 A CB -0.830 18.134 19.000 -0.059 0.000 0.814 20 A HN 0.299 nan 8.150 nan 0.000 0.446 21 A N -0.177 122.601 122.820 -0.070 0.000 1.898 21 A HA -0.037 4.281 4.320 -0.003 0.000 0.216 21 A C 2.107 179.642 177.584 -0.083 0.000 1.181 21 A CA 1.429 53.441 52.037 -0.043 0.000 0.620 21 A CB -0.552 18.448 19.000 0.000 0.000 0.819 21 A HN 0.495 nan 8.150 nan 0.000 0.442 22 I N -0.415 120.079 120.570 -0.126 0.000 2.179 22 I HA -0.286 3.882 4.170 -0.003 0.000 0.242 22 I C 2.716 178.693 176.117 -0.233 0.000 1.088 22 I CA 1.259 62.425 61.300 -0.224 0.000 1.357 22 I CB -0.379 37.431 38.000 -0.315 0.000 1.051 22 I HN 0.342 nan 8.210 nan 0.000 0.409 23 Q N 0.655 120.350 119.800 -0.176 0.000 2.096 23 Q HA -0.229 4.110 4.340 -0.003 0.000 0.204 23 Q C 2.469 178.405 176.000 -0.107 0.000 0.982 23 Q CA 1.937 57.659 55.803 -0.136 0.000 0.850 23 Q CB -0.546 28.137 28.738 -0.092 0.000 0.901 23 Q HN 0.606 nan 8.270 nan 0.000 0.422 24 A N 1.229 123.997 122.820 -0.087 0.000 1.908 24 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 24 A C 2.377 179.917 177.584 -0.073 0.000 1.181 24 A CA 2.038 54.036 52.037 -0.066 0.000 0.627 24 A CB -0.704 18.269 19.000 -0.045 0.000 0.818 24 A HN 0.393 nan 8.150 nan 0.000 0.445 25 A N -0.352 122.413 122.820 -0.091 0.000 1.902 25 A HA -0.026 4.293 4.320 -0.003 0.000 0.217 25 A C 2.174 179.696 177.584 -0.102 0.000 1.181 25 A CA 1.491 53.474 52.037 -0.090 0.000 0.623 25 A CB -0.567 18.373 19.000 -0.100 0.000 0.818 25 A HN 0.474 nan 8.150 nan 0.000 0.443 26 L N -0.966 120.178 121.223 -0.131 0.000 2.093 26 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 26 L C 3.092 179.910 176.870 -0.088 0.000 1.085 26 L CA 0.952 55.720 54.840 -0.120 0.000 0.755 26 L CB -0.617 41.354 42.059 -0.146 0.000 0.904 26 L HN 0.455 nan 8.230 nan 0.000 0.435 27 A N 0.403 123.175 122.820 -0.080 0.000 1.902 27 A HA -0.250 4.069 4.320 -0.003 0.000 0.217 27 A C 2.358 179.904 177.584 -0.064 0.000 1.181 27 A CA 1.890 53.889 52.037 -0.063 0.000 0.623 27 A CB -0.430 18.538 19.000 -0.054 0.000 0.818 27 A HN 0.298 nan 8.150 nan 0.000 0.443 28 R N 0.171 120.631 120.500 -0.067 0.000 2.090 28 R HA 0.111 4.449 4.340 -0.003 0.000 0.228 28 R C 2.106 178.356 176.300 -0.083 0.000 1.110 28 R CA 1.750 57.811 56.100 -0.066 0.000 0.973 28 R CB -1.027 29.239 30.300 -0.057 0.000 0.869 28 R HN 0.343 nan 8.270 nan 0.000 0.440 29 A N 0.910 123.673 122.820 -0.094 0.000 1.892 29 A HA -0.234 4.085 4.320 -0.003 0.000 0.218 29 A C 2.285 179.782 177.584 -0.144 0.000 1.188 29 A CA 1.872 53.834 52.037 -0.127 0.000 0.631 29 A CB -0.689 18.238 19.000 -0.122 0.000 0.822 29 A HN 0.430 nan 8.150 nan 0.000 0.447 30 R N -0.153 120.281 120.500 -0.110 0.000 2.159 30 R HA -0.141 4.197 4.340 -0.003 0.000 0.237 30 R C 1.932 178.169 176.300 -0.105 0.000 1.131 30 R CA 1.649 57.688 56.100 -0.102 0.000 0.982 30 R CB -0.180 30.079 30.300 -0.068 0.000 0.868 30 R HN 0.607 nan 8.270 nan 0.000 0.453 31 K N -1.163 119.180 120.400 -0.096 0.000 2.148 31 K HA -0.069 4.250 4.320 -0.003 0.000 0.204 31 K C 1.508 178.048 176.600 -0.100 0.000 1.050 31 K CA 1.758 57.994 56.287 -0.085 0.000 0.942 31 K CB 0.217 32.676 32.500 -0.068 0.000 0.724 31 K HN 0.338 nan 8.250 nan 0.000 0.446 32 T N -2.606 111.870 114.554 -0.131 0.000 3.016 32 T HA 0.283 4.632 4.350 -0.003 0.000 0.271 32 T C 0.375 174.947 174.700 -0.213 0.000 0.968 32 T CA -0.431 61.584 62.100 -0.142 0.000 0.891 32 T CB 0.231 69.027 68.868 -0.119 0.000 1.149 32 T HN -0.114 nan 8.240 nan 0.000 0.524 33 L N 2.260 123.309 121.223 -0.291 0.000 2.341 33 L HA 0.627 4.965 4.340 -0.003 0.000 0.278 33 L C -0.018 176.629 176.870 -0.371 0.000 1.005 33 L CA -1.132 53.419 54.840 -0.480 0.000 0.818 33 L CB 2.024 43.617 42.059 -0.776 0.000 1.259 33 L HN 0.001 nan 8.230 nan 0.000 0.418 34 R N 1.676 121.970 120.500 -0.343 0.000 2.596 34 R HA 0.405 4.744 4.340 -0.003 0.000 0.267 34 R C -0.421 175.749 176.300 -0.216 0.000 1.026 34 R CA -0.998 54.892 56.100 -0.352 0.000 1.087 34 R CB 0.691 30.685 30.300 -0.510 0.000 1.132 34 R HN 0.610 nan 8.270 nan 0.000 0.531 35 H N -0.203 118.911 119.070 0.073 0.000 2.692 35 H HA -0.146 4.409 4.556 -0.002 0.000 0.316 35 H C -0.413 175.050 175.328 0.224 0.000 1.176 35 H CA 0.255 56.391 56.048 0.148 0.000 1.142 35 H CB -1.939 27.922 29.762 0.165 0.000 1.475 35 H HN 0.420 nan 8.280 nan 0.000 0.423 36 L N 0.685 122.035 121.223 0.211 0.000 2.462 36 L HA 0.041 4.379 4.340 -0.003 0.000 0.272 36 L C 1.506 178.531 176.870 0.258 0.000 1.166 36 L CA 0.565 55.530 54.840 0.208 0.000 0.880 36 L CB 0.569 42.676 42.059 0.080 0.000 1.142 36 L HN 0.289 nan 8.230 nan 0.000 0.473 37 D N 1.891 122.480 120.400 0.315 0.000 2.929 37 D HA 0.097 4.735 4.640 -0.003 0.000 0.291 37 D C -0.369 176.190 176.300 0.430 0.000 1.086 37 D CA 0.484 54.727 54.000 0.405 0.000 0.971 37 D CB 0.928 42.108 40.800 0.632 0.000 1.275 37 D HN 0.561 nan 8.370 nan 0.000 0.469 38 W N 1.126 122.506 121.300 0.134 0.000 3.074 38 W HA 0.530 5.188 4.660 -0.003 0.000 0.332 38 W C -1.866 174.752 176.519 0.164 0.000 1.253 38 W CA -1.197 56.188 57.345 0.066 0.000 1.180 38 W CB 0.285 29.703 29.460 -0.069 0.000 1.445 38 W HN -0.158 nan 8.180 nan 0.000 0.573 39 F N -0.009 119.990 119.950 0.082 0.000 2.620 39 F HA 0.838 5.364 4.527 -0.003 0.000 0.320 39 F C -0.998 174.881 175.800 0.133 0.000 1.069 39 F CA -1.601 56.362 58.000 -0.061 0.000 0.953 39 F CB 2.134 41.115 39.000 -0.031 0.000 1.322 39 F HN 0.457 nan 8.300 nan 0.000 0.479 40 E N 1.516 121.850 120.200 0.224 0.000 2.241 40 E HA 0.453 4.802 4.350 -0.003 0.000 0.263 40 E C -1.525 175.206 176.600 0.217 0.000 0.882 40 E CA -1.045 55.458 56.400 0.172 0.000 0.769 40 E CB 2.806 32.614 29.700 0.180 0.000 1.185 40 E HN 0.527 nan 8.360 nan 0.000 0.415 41 V N 4.581 124.625 119.914 0.216 0.000 2.488 41 V HA 0.040 4.158 4.120 -0.003 0.000 0.277 41 V C 0.939 177.098 176.094 0.108 0.000 1.046 41 V CA 0.014 62.419 62.300 0.175 0.000 0.986 41 V CB 0.917 32.845 31.823 0.176 0.000 0.989 41 V HN 0.639 nan 8.190 nan 0.000 0.475 42 K N 2.944 123.397 120.400 0.087 0.000 2.244 42 K HA 0.315 4.633 4.320 -0.003 0.000 0.200 42 K C 0.321 176.953 176.600 0.054 0.000 1.052 42 K CA 0.572 56.898 56.287 0.065 0.000 0.980 42 K CB 0.667 33.201 32.500 0.057 0.000 0.838 42 K HN 0.712 nan 8.250 nan 0.000 0.481 43 E N 0.242 120.475 120.200 0.054 0.000 2.343 43 E HA 0.441 4.789 4.350 -0.003 0.000 0.278 43 E C -1.055 175.577 176.600 0.054 0.000 0.910 43 E CA -0.411 56.018 56.400 0.048 0.000 0.757 43 E CB 2.691 32.414 29.700 0.039 0.000 1.218 43 E HN -0.076 nan 8.360 nan 0.000 0.435 44 I N 3.176 123.781 120.570 0.057 0.000 2.418 44 I HA 0.484 4.652 4.170 -0.003 0.000 0.287 44 I C -0.074 176.084 176.117 0.068 0.000 1.008 44 I CA -0.496 60.847 61.300 0.073 0.000 1.104 44 I CB 1.070 39.119 38.000 0.082 0.000 1.264 44 I HN 0.469 nan 8.210 nan 0.000 0.438 45 R N 4.341 124.882 120.500 0.069 0.000 2.929 45 R HA 0.973 5.311 4.340 -0.003 0.000 0.259 45 R C -0.774 175.545 176.300 0.031 0.000 1.141 45 R CA -1.167 54.958 56.100 0.042 0.000 0.991 45 R CB 1.988 32.303 30.300 0.025 0.000 1.287 45 R HN 0.644 nan 8.270 nan 0.000 0.450 46 G N -0.299 108.493 108.800 -0.014 0.000 2.349 46 G HA2 0.397 4.355 3.960 -0.003 0.000 0.294 46 G HA3 0.397 4.355 3.960 -0.003 0.000 0.294 46 G C -1.330 173.524 174.900 -0.077 0.000 1.380 46 G CA -0.286 44.775 45.100 -0.064 0.000 0.811 46 G HN 0.809 nan 8.290 nan 0.000 0.519 47 T N -1.789 112.704 114.554 -0.101 0.000 2.945 47 T HA 0.800 5.149 4.350 -0.003 0.000 0.286 47 T C -0.260 174.377 174.700 -0.106 0.000 1.025 47 T CA -0.683 61.369 62.100 -0.081 0.000 1.039 47 T CB 1.800 70.633 68.868 -0.059 0.000 1.068 47 T HN 0.543 nan 8.240 nan 0.000 0.497 48 I N 0.898 121.422 120.570 -0.077 0.000 2.509 48 I HA 0.653 4.822 4.170 -0.003 0.000 0.293 48 I C 0.691 176.773 176.117 -0.057 0.000 1.020 48 I CA -0.742 60.512 61.300 -0.076 0.000 1.088 48 I CB 2.087 40.052 38.000 -0.058 0.000 1.267 48 I HN 0.989 nan 8.210 nan 0.000 0.430 49 G N 3.082 111.848 108.800 -0.056 0.000 3.251 49 G HA2 0.337 4.295 3.960 -0.003 0.000 0.248 49 G HA3 0.337 4.295 3.960 -0.003 0.000 0.248 49 G C 0.213 175.094 174.900 -0.032 0.000 1.320 49 G CA -0.240 44.836 45.100 -0.040 0.000 0.982 49 G HN 0.614 nan 8.290 nan 0.000 0.575 50 E N -0.554 119.631 120.200 -0.024 0.000 2.153 50 E HA -0.067 4.281 4.350 -0.003 0.000 0.194 50 E C 2.044 178.634 176.600 -0.017 0.000 0.988 50 E CA 1.130 57.520 56.400 -0.018 0.000 0.811 50 E CB 0.017 29.709 29.700 -0.013 0.000 0.746 50 E HN 0.367 nan 8.360 nan 0.000 0.466 51 A N 0.184 122.992 122.820 -0.020 0.000 2.423 51 A HA 0.492 4.810 4.320 -0.003 0.000 0.246 51 A C 0.884 178.455 177.584 -0.021 0.000 1.278 51 A CA 0.567 52.595 52.037 -0.015 0.000 0.903 51 A CB 0.163 19.157 19.000 -0.010 0.000 0.997 51 A HN 0.290 nan 8.150 nan 0.000 0.510 52 G N -0.996 107.785 108.800 -0.033 0.000 2.601 52 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.224 52 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.224 52 G C -0.089 174.760 174.900 -0.086 0.000 1.171 52 G CA -0.382 44.690 45.100 -0.046 0.000 1.009 52 G HN 0.833 nan 8.290 nan 0.000 0.589 53 V N 2.218 122.052 119.914 -0.133 0.000 2.557 53 V HA 0.293 4.411 4.120 -0.003 0.000 0.301 53 V C 1.590 177.564 176.094 -0.201 0.000 1.026 53 V CA 1.832 63.971 62.300 -0.268 0.000 1.137 53 V CB 1.171 32.646 31.823 -0.580 0.000 0.917 53 V HN 0.956 nan 8.190 nan 0.000 0.484 54 K N 3.913 124.203 120.400 -0.184 0.000 2.102 54 K HA 0.146 4.464 4.320 -0.003 0.000 0.206 54 K C 0.766 177.297 176.600 -0.115 0.000 1.031 54 K CA 0.904 57.123 56.287 -0.113 0.000 0.962 54 K CB 0.187 32.641 32.500 -0.077 0.000 0.811 54 K HN 0.786 nan 8.250 nan 0.000 0.453 55 E N -0.156 119.963 120.200 -0.136 0.000 2.199 55 E HA 0.187 4.536 4.350 -0.003 0.000 0.265 55 E C -1.294 175.225 176.600 -0.135 0.000 0.882 55 E CA -0.727 55.626 56.400 -0.078 0.000 0.759 55 E CB 0.683 30.363 29.700 -0.032 0.000 1.148 55 E HN 0.081 nan 8.360 nan 0.000 0.412 56 Y N 2.286 122.582 120.300 -0.007 0.000 2.309 56 Y HA 0.183 4.732 4.550 -0.003 0.000 0.327 56 Y C 0.219 176.114 175.900 -0.009 0.000 1.172 56 Y CA 0.055 58.151 58.100 -0.006 0.000 1.280 56 Y CB 1.153 39.609 38.460 -0.006 0.000 1.234 56 Y HN 0.401 nan 8.280 nan 0.000 0.512 57 Q N 2.255 122.138 119.800 0.138 0.000 2.290 57 Q HA 0.564 4.903 4.340 -0.003 0.000 0.269 57 Q C -1.567 174.477 176.000 0.073 0.000 1.016 57 Q CA -0.765 55.083 55.803 0.075 0.000 0.754 57 Q CB 2.490 31.251 28.738 0.038 0.000 1.247 57 Q HN 0.400 nan 8.270 nan 0.000 0.451 58 V N 3.016 122.960 119.914 0.050 0.000 2.409 58 V HA 0.331 4.449 4.120 -0.003 0.000 0.291 58 V C -0.215 175.894 176.094 0.025 0.000 1.020 58 V CA -0.812 61.511 62.300 0.039 0.000 0.848 58 V CB 1.749 33.584 31.823 0.020 0.000 0.990 58 V HN 0.535 nan 8.190 nan 0.000 0.430 59 V N 7.311 127.245 119.914 0.035 0.000 2.408 59 V HA 0.486 4.604 4.120 -0.003 0.000 0.267 59 V C -0.040 176.081 176.094 0.045 0.000 1.047 59 V CA -0.179 62.140 62.300 0.032 0.000 0.937 59 V CB 0.815 32.658 31.823 0.033 0.000 0.999 59 V HN 0.763 nan 8.190 nan 0.000 0.472 60 L N 1.996 123.242 121.223 0.039 0.000 2.376 60 L HA 0.813 5.151 4.340 -0.003 0.000 0.258 60 L C -0.588 176.313 176.870 0.051 0.000 1.013 60 L CA -0.902 53.981 54.840 0.070 0.000 0.822 60 L CB 2.430 44.541 42.059 0.087 0.000 1.388 60 L HN 0.379 nan 8.230 nan 0.000 0.413 61 E N 1.181 121.419 120.200 0.063 0.000 2.216 61 E HA 0.549 4.897 4.350 -0.003 0.000 0.279 61 E C -1.238 175.331 176.600 -0.053 0.000 0.997 61 E CA -0.860 55.545 56.400 0.009 0.000 0.817 61 E CB 2.821 32.529 29.700 0.014 0.000 1.096 61 E HN 0.414 nan 8.360 nan 0.000 0.393 62 V N 2.257 122.115 119.914 -0.093 0.000 2.448 62 V HA 0.480 4.598 4.120 -0.003 0.000 0.295 62 V C 0.320 176.227 176.094 -0.312 0.000 1.025 62 V CA -0.650 61.561 62.300 -0.149 0.000 0.859 62 V CB 1.742 33.552 31.823 -0.020 0.000 0.988 62 V HN 0.768 nan 8.190 nan 0.000 0.431 63 G N 4.289 112.547 108.800 -0.904 0.000 2.379 63 G HA2 0.790 4.749 3.960 -0.003 0.000 0.327 63 G HA3 0.790 4.749 3.960 -0.003 0.000 0.327 63 G C -1.142 173.524 174.900 -0.389 0.000 1.145 63 G CA -0.413 43.890 45.100 -1.328 0.000 0.905 63 G HN 0.726 nan 8.290 nan 0.000 0.466 64 F N -0.276 119.626 119.950 -0.080 0.000 2.654 64 F HA 0.718 5.245 4.527 -0.001 0.000 0.308 64 F C -0.512 175.477 175.800 0.314 0.000 1.108 64 F CA -1.683 56.423 58.000 0.176 0.000 0.957 64 F CB 1.727 40.763 39.000 0.060 0.000 1.309 64 F HN 0.545 nan 8.300 nan 0.000 0.446 65 R N 2.841 123.609 120.500 0.446 0.000 2.308 65 R HA 0.596 4.934 4.340 -0.003 0.000 0.305 65 R C -1.154 175.238 176.300 0.154 0.000 1.053 65 R CA -0.442 55.685 56.100 0.045 0.000 0.957 65 R CB 0.700 30.950 30.300 -0.083 0.000 1.022 65 R HN 0.882 nan 8.270 nan 0.000 0.461 66 L N 3.670 124.877 121.223 -0.027 0.000 2.375 66 L HA 0.239 4.578 4.340 -0.003 0.000 0.271 66 L C 0.541 177.433 176.870 0.036 0.000 1.107 66 L CA -0.611 54.265 54.840 0.059 0.000 0.806 66 L CB 1.205 43.257 42.059 -0.012 0.000 1.146 66 L HN 0.615 nan 8.230 nan 0.000 0.447 67 E N 1.769 122.023 120.200 0.090 0.000 2.371 67 E HA 0.107 4.455 4.350 -0.003 0.000 0.257 67 E C -0.342 176.267 176.600 0.015 0.000 1.134 67 E CA -0.189 56.244 56.400 0.055 0.000 0.919 67 E CB 0.996 30.744 29.700 0.081 0.000 1.025 67 E HN 0.472 nan 8.360 nan 0.000 0.438 68 E N 0.000 120.201 120.200 0.001 0.000 2.725 68 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 68 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 68 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440