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 3f1h_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.632 174.600 0.053 0.000 1.055 8 S CA 0.000 58.225 58.200 0.042 0.000 1.107 8 S CB 0.000 63.213 63.200 0.021 0.000 0.593 9 G N -0.514 108.315 108.800 0.049 0.000 2.645 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.210 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.210 9 G C 0.353 175.290 174.900 0.062 0.000 1.304 9 G CA 0.918 46.054 45.100 0.060 0.000 0.556 9 G HN 0.537 nan 8.290 nan 0.000 1.003 10 K N -0.913 119.516 120.400 0.048 0.000 11.019 10 K HA -0.177 4.143 4.320 -0.000 0.000 0.526 10 K C 1.263 177.895 176.600 0.053 0.000 0.390 10 K CA 1.709 58.018 56.287 0.038 0.000 1.933 10 K CB -1.112 31.404 32.500 0.027 0.000 0.774 10 K HN 0.338 nan 8.250 nan 0.000 1.230 11 R N 0.804 121.360 120.500 0.093 0.000 2.568 11 R HA 0.199 4.539 4.340 -0.000 0.000 0.206 11 R C -1.405 174.976 176.300 0.136 0.000 1.178 11 R CA -0.259 55.929 56.100 0.148 0.000 1.040 11 R CB -1.038 29.423 30.300 0.268 0.000 1.562 11 R HN 0.195 nan 8.270 nan 0.000 0.512 12 P HA -0.189 nan 4.420 nan 0.000 0.218 12 P C 1.483 178.795 177.300 0.021 0.000 1.146 12 P CA 1.025 64.157 63.100 0.055 0.000 0.820 12 P CB -0.163 31.546 31.700 0.016 0.000 0.778 13 I N 0.611 121.273 120.570 0.154 0.000 2.109 13 I HA -0.325 3.845 4.170 -0.000 0.000 0.233 13 I C 1.121 177.352 176.117 0.190 0.000 1.005 13 I CA 1.806 63.296 61.300 0.317 0.000 1.294 13 I CB -0.891 37.250 38.000 0.234 0.000 1.005 13 I HN -0.058 nan 8.210 nan 0.000 0.392 14 V N -0.720 119.264 119.914 0.115 0.000 5.292 14 V HA -0.144 3.976 4.120 -0.000 0.000 0.298 14 V C 0.170 176.317 176.094 0.088 0.000 0.378 14 V CA 0.375 62.722 62.300 0.078 0.000 0.746 14 V CB -3.248 28.602 31.823 0.046 0.000 0.608 14 V HN 1.143 nan 8.190 nan 0.000 1.432 15 A N 0.318 123.195 122.820 0.095 0.000 2.332 15 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 15 A C 0.306 177.930 177.584 0.067 0.000 1.153 15 A CA -0.189 51.895 52.037 0.079 0.000 0.764 15 A CB 0.921 19.970 19.000 0.081 0.000 1.174 15 A HN 0.317 nan 8.150 nan 0.000 0.467 16 N N 0.549 119.282 118.700 0.055 0.000 2.216 16 N HA 0.260 5.000 4.740 -0.000 0.000 0.261 16 N C -0.273 175.277 175.510 0.066 0.000 1.300 16 N CA 0.522 53.605 53.050 0.055 0.000 0.938 16 N CB 0.223 38.733 38.487 0.039 0.000 1.042 16 N HN 0.617 nan 8.380 nan 0.000 0.438 17 S N 1.174 116.906 115.700 0.054 0.000 2.750 17 S HA 0.280 4.750 4.470 -0.000 0.000 0.276 17 S C -0.190 174.398 174.600 -0.020 0.000 1.165 17 S CA -0.763 57.460 58.200 0.039 0.000 1.047 17 S CB 1.175 64.443 63.200 0.112 0.000 1.056 17 S HN 0.408 nan 8.310 nan 0.000 0.481 18 I N 0.867 121.413 120.570 -0.040 0.000 2.395 18 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 18 I C -0.370 175.699 176.117 -0.080 0.000 1.023 18 I CA -0.161 61.113 61.300 -0.044 0.000 1.350 18 I CB 0.580 38.563 38.000 -0.029 0.000 1.409 18 I HN 0.649 nan 8.210 nan 0.000 0.507 19 Q N 7.072 126.833 119.800 -0.065 0.000 2.406 19 Q HA 0.442 4.782 4.340 -0.000 0.000 0.242 19 Q C -0.945 175.021 176.000 -0.056 0.000 1.036 19 Q CA -0.236 55.522 55.803 -0.077 0.000 0.904 19 Q CB 1.055 29.756 28.738 -0.061 0.000 1.244 19 Q HN 0.599 nan 8.270 nan 0.000 0.478 20 R N 2.247 122.710 120.500 -0.062 0.000 2.532 20 R HA 0.330 4.670 4.340 -0.000 0.000 0.297 20 R C -0.337 175.937 176.300 -0.043 0.000 0.984 20 R CA -0.862 55.212 56.100 -0.044 0.000 0.884 20 R CB 1.944 32.222 30.300 -0.037 0.000 1.182 20 R HN 0.555 nan 8.270 nan 0.000 0.442 21 R N 1.003 121.484 120.500 -0.032 0.000 2.774 21 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 21 R C -0.170 176.116 176.300 -0.025 0.000 1.068 21 R CA -0.387 55.696 56.100 -0.028 0.000 1.180 21 R CB 0.391 30.679 30.300 -0.020 0.000 1.077 21 R HN 0.641 nan 8.270 nan 0.000 0.513 22 G N 1.104 109.891 108.800 -0.021 0.000 2.644 22 G HA2 0.391 4.351 3.960 -0.000 0.000 0.300 22 G HA3 0.391 4.351 3.960 -0.000 0.000 0.300 22 G C -1.078 173.814 174.900 -0.012 0.000 1.395 22 G CA -0.991 44.099 45.100 -0.017 0.000 0.964 22 G HN 0.579 nan 8.290 nan 0.000 0.511 23 K N 1.570 121.965 120.400 -0.010 0.000 2.307 23 K HA 0.766 5.086 4.320 -0.000 0.000 0.263 23 K C -0.223 176.374 176.600 -0.006 0.000 0.973 23 K CA -0.707 55.575 56.287 -0.007 0.000 0.846 23 K CB 2.506 35.002 32.500 -0.007 0.000 1.100 23 K HN 0.415 nan 8.250 nan 0.000 0.438 24 A N 4.308 127.126 122.820 -0.004 0.000 2.309 24 A HA 0.413 4.733 4.320 -0.000 0.000 0.298 24 A C -0.651 176.932 177.584 -0.003 0.000 1.165 24 A CA -0.722 51.313 52.037 -0.003 0.000 0.821 24 A CB 0.404 19.402 19.000 -0.002 0.000 1.102 24 A HN 0.887 nan 8.150 nan 0.000 0.500 25 K N 1.650 122.049 120.400 -0.002 0.000 2.443 25 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 25 K C -0.742 175.857 176.600 -0.001 0.000 0.972 25 K CA -0.924 55.361 56.287 -0.002 0.000 0.833 25 K CB 2.330 34.828 32.500 -0.002 0.000 1.317 25 K HN 0.698 nan 8.250 nan 0.000 0.441 26 R N 1.198 121.698 120.500 -0.001 0.000 2.670 26 R HA 0.281 4.621 4.340 -0.000 0.000 0.289 26 R C -1.249 175.050 176.300 -0.001 0.000 0.965 26 R CA -0.264 55.835 56.100 -0.001 0.000 0.899 26 R CB 1.554 31.853 30.300 -0.001 0.000 1.173 26 R HN 0.989 nan 8.270 nan 0.000 0.456 27 E N 2.370 122.569 120.200 -0.001 0.000 2.411 27 E HA 0.185 4.535 4.350 -0.000 0.000 0.279 27 E C -1.298 175.302 176.600 -0.001 0.000 1.132 27 E CA -0.602 55.798 56.400 -0.001 0.000 0.876 27 E CB 0.727 30.426 29.700 -0.001 0.000 1.335 27 E HN 0.634 nan 8.360 nan 0.000 0.436 28 G N -0.394 108.406 108.800 -0.001 0.000 2.687 28 G HA2 0.490 4.450 3.960 -0.000 0.000 0.222 28 G HA3 0.490 4.450 3.960 -0.000 0.000 0.222 28 G C 0.910 175.809 174.900 -0.001 0.000 1.445 28 G CA 0.994 46.093 45.100 -0.001 0.000 0.836 28 G HN 1.461 nan 8.290 nan 0.000 0.598 29 G N -1.518 107.282 108.800 -0.001 0.000 2.352 29 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.204 29 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.204 29 G C 0.715 175.615 174.900 -0.001 0.000 1.004 29 G CA 0.535 45.635 45.100 -0.001 0.000 0.648 29 G HN 1.081 nan 8.290 nan 0.000 0.491 30 V N 1.133 121.047 119.914 -0.001 0.000 3.121 30 V HA 0.641 4.761 4.120 -0.000 0.000 0.344 30 V C 1.491 177.585 176.094 -0.000 0.000 1.390 30 V CA 1.304 63.604 62.300 -0.000 0.000 1.177 30 V CB 0.232 32.055 31.823 -0.000 0.000 1.163 30 V HN 1.100 nan 8.190 nan 0.000 0.484 31 G N -0.458 108.342 108.800 -0.001 0.000 2.509 31 G HA2 0.309 4.269 3.960 -0.000 0.000 0.175 31 G HA3 0.309 4.269 3.960 -0.000 0.000 0.175 31 G C 0.102 175.002 174.900 -0.001 0.000 1.539 31 G CA 0.458 45.558 45.100 -0.001 0.000 0.665 31 G HN 0.268 nan 8.290 nan 0.000 1.105 32 K N -1.258 119.142 120.400 -0.001 0.000 5.100 32 K HA 0.360 4.680 4.320 -0.000 0.000 0.676 32 K C -2.087 174.512 176.600 -0.001 0.000 0.951 32 K CA -0.622 55.665 56.287 -0.001 0.000 0.981 32 K CB 0.533 33.032 32.500 -0.001 0.000 1.889 32 K HN 0.047 nan 8.250 nan 0.000 0.903 33 K N 1.417 121.816 120.400 -0.001 0.000 2.560 33 K HA 0.191 4.511 4.320 -0.000 0.000 0.276 33 K C -1.332 175.267 176.600 -0.001 0.000 1.025 33 K CA -0.146 56.140 56.287 -0.001 0.000 0.974 33 K CB 1.418 33.917 32.500 -0.001 0.000 1.347 33 K HN 0.786 nan 8.250 nan 0.000 0.447 34 T N -1.167 113.386 114.554 -0.001 0.000 2.678 34 T HA 0.766 5.116 4.350 -0.000 0.000 0.260 34 T C 0.056 174.755 174.700 -0.002 0.000 0.932 34 T CA -0.217 61.882 62.100 -0.001 0.000 1.043 34 T CB 1.687 70.554 68.868 -0.001 0.000 1.413 34 T HN 0.566 nan 8.240 nan 0.000 0.568 35 T N -3.555 110.998 114.554 -0.002 0.000 2.681 35 T HA 0.804 5.154 4.350 -0.000 0.000 0.296 35 T C -0.326 174.372 174.700 -0.002 0.000 1.157 35 T CA -0.559 61.539 62.100 -0.002 0.000 1.025 35 T CB 1.299 70.165 68.868 -0.003 0.000 1.441 35 T HN 1.712 nan 8.240 nan 0.000 0.504 36 G N -0.081 108.717 108.800 -0.003 0.000 2.657 36 G HA2 0.546 4.506 3.960 -0.000 0.000 0.303 36 G HA3 0.546 4.506 3.960 -0.000 0.000 0.303 36 G C -1.937 172.960 174.900 -0.004 0.000 1.457 36 G CA -0.650 44.448 45.100 -0.003 0.000 0.982 36 G HN 1.065 nan 8.290 nan 0.000 0.583 37 I N 1.230 121.797 120.570 -0.005 0.000 2.644 37 I HA 0.803 4.973 4.170 -0.000 0.000 0.291 37 I C -1.084 175.029 176.117 -0.007 0.000 1.180 37 I CA -0.676 60.620 61.300 -0.006 0.000 1.040 37 I CB 2.218 40.214 38.000 -0.006 0.000 1.255 37 I HN 0.718 nan 8.210 nan 0.000 0.422 38 S N 6.460 122.154 115.700 -0.009 0.000 2.537 38 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 38 S C -1.264 173.327 174.600 -0.016 0.000 1.142 38 S CA -0.846 57.347 58.200 -0.011 0.000 0.870 38 S CB 1.912 65.107 63.200 -0.009 0.000 1.112 38 S HN 0.639 nan 8.310 nan 0.000 0.466 39 K N 2.195 122.585 120.400 -0.017 0.000 2.319 39 K HA 0.424 4.744 4.320 -0.000 0.000 0.265 39 K C 0.079 176.660 176.600 -0.032 0.000 1.000 39 K CA -0.536 55.736 56.287 -0.025 0.000 0.943 39 K CB 0.411 32.897 32.500 -0.023 0.000 0.950 39 K HN 0.560 nan 8.250 nan 0.000 0.485 40 R N 2.052 122.524 120.500 -0.048 0.000 2.634 40 R HA 0.181 4.521 4.340 -0.000 0.000 0.263 40 R C -1.872 174.362 176.300 -0.111 0.000 1.060 40 R CA -0.751 55.309 56.100 -0.066 0.000 0.898 40 R CB 1.535 31.803 30.300 -0.052 0.000 1.253 40 R HN 0.829 nan 8.270 nan 0.000 0.461 41 R N 3.293 123.684 120.500 -0.180 0.000 2.255 41 R HA 0.328 4.668 4.340 -0.000 0.000 0.326 41 R C -0.958 175.066 176.300 -0.460 0.000 0.986 41 R CA -0.355 55.559 56.100 -0.309 0.000 0.847 41 R CB 1.152 31.235 30.300 -0.362 0.000 1.111 41 R HN 0.604 nan 8.270 nan 0.000 0.452 42 Q N 3.937 123.541 119.800 -0.328 0.000 2.322 42 Q HA 0.169 4.509 4.340 -0.000 0.000 0.256 42 Q C -1.168 174.686 176.000 -0.244 0.000 0.960 42 Q CA -0.305 55.351 55.803 -0.245 0.000 0.934 42 Q CB 1.394 30.069 28.738 -0.105 0.000 1.200 42 Q HN 0.553 nan 8.270 nan 0.000 0.435 43 Y N 2.903 123.205 120.300 0.003 0.000 2.320 43 Y HA 0.309 4.859 4.550 -0.000 0.000 0.324 43 Y C -1.546 174.355 175.900 0.002 0.000 1.190 43 Y CA -2.187 55.916 58.100 0.004 0.000 1.215 43 Y CB 0.659 39.122 38.460 0.004 0.000 1.221 43 Y HN 0.473 nan 8.280 nan 0.000 0.486 44 P HA 0.061 nan 4.420 nan 0.000 0.287 44 P C -1.013 176.331 177.300 0.074 0.000 1.307 44 P CA -0.423 62.733 63.100 0.093 0.000 0.777 44 P CB 0.662 32.408 31.700 0.077 0.000 0.883 45 N N 3.550 122.279 118.700 0.047 0.000 2.359 45 N HA 0.059 4.799 4.740 -0.000 0.000 0.261 45 N C -0.845 174.676 175.510 0.019 0.000 1.267 45 N CA 0.013 53.081 53.050 0.029 0.000 0.864 45 N CB 0.200 38.695 38.487 0.014 0.000 1.063 45 N HN 0.433 nan 8.380 nan 0.000 0.474 46 L N 2.779 124.013 121.223 0.018 0.000 2.543 46 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 46 L C -1.522 175.359 176.870 0.019 0.000 0.945 46 L CA -0.672 54.182 54.840 0.022 0.000 0.869 46 L CB 1.677 43.749 42.059 0.022 0.000 1.294 46 L HN 0.612 nan 8.230 nan 0.000 0.405 47 Q N 3.173 122.992 119.800 0.032 0.000 2.495 47 Q HA 0.502 4.842 4.340 -0.000 0.000 0.287 47 Q C -1.444 174.587 176.000 0.051 0.000 1.078 47 Q CA -0.894 54.929 55.803 0.034 0.000 0.793 47 Q CB 2.971 31.730 28.738 0.035 0.000 1.459 47 Q HN 0.514 nan 8.270 nan 0.000 0.422 48 K N 0.574 121.003 120.400 0.048 0.000 2.118 48 K HA 0.595 4.915 4.320 -0.000 0.000 0.267 48 K C -0.783 175.863 176.600 0.077 0.000 0.991 48 K CA -0.521 55.804 56.287 0.063 0.000 0.916 48 K CB 1.293 33.820 32.500 0.044 0.000 1.041 48 K HN 0.216 nan 8.250 nan 0.000 0.455 49 V N 3.670 123.647 119.914 0.105 0.000 2.447 49 V HA 0.316 4.436 4.120 -0.000 0.000 0.292 49 V C -0.426 175.722 176.094 0.090 0.000 1.021 49 V CA -0.866 61.482 62.300 0.080 0.000 0.850 49 V CB 1.432 33.265 31.823 0.017 0.000 1.005 49 V HN 0.685 nan 8.190 nan 0.000 0.426 50 R N 2.413 122.949 120.500 0.061 0.000 2.404 50 R HA 0.843 5.183 4.340 -0.000 0.000 0.291 50 R C -0.837 175.471 176.300 0.013 0.000 1.025 50 R CA -0.279 55.853 56.100 0.054 0.000 0.991 50 R CB 1.980 32.309 30.300 0.048 0.000 1.053 50 R HN 0.524 nan 8.270 nan 0.000 0.479 51 V N 2.724 122.646 119.914 0.012 0.000 3.242 51 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 51 V C -0.373 175.728 176.094 0.013 0.000 1.352 51 V CA -0.750 61.532 62.300 -0.030 0.000 1.052 51 V CB 2.230 33.941 31.823 -0.188 0.000 1.101 51 V HN 0.740 nan 8.190 nan 0.000 0.446 52 R N 1.651 122.159 120.500 0.012 0.000 2.033 52 R HA 0.394 4.734 4.340 -0.000 0.000 0.219 52 R C 0.338 176.652 176.300 0.022 0.000 1.223 52 R CA 1.353 57.466 56.100 0.022 0.000 0.971 52 R CB -0.729 29.586 30.300 0.025 0.000 0.855 52 R HN 1.163 nan 8.270 nan 0.000 0.452 53 V N 1.859 121.784 119.914 0.019 0.000 4.660 53 V HA -0.186 3.934 4.120 -0.000 0.000 0.398 53 V C 0.786 176.892 176.094 0.019 0.000 0.675 53 V CA 0.647 62.960 62.300 0.021 0.000 1.614 53 V CB -2.176 29.666 31.823 0.033 0.000 1.958 53 V HN 0.912 nan 8.190 nan 0.000 0.477 54 A N 1.801 124.631 122.820 0.016 0.000 5.479 54 A HA 0.046 4.366 4.320 -0.000 0.000 0.301 54 A C 1.369 178.960 177.584 0.013 0.000 1.961 54 A CA 1.516 53.561 52.037 0.013 0.000 0.716 54 A CB -1.543 17.465 19.000 0.012 0.000 1.266 54 A HN 2.625 nan 8.150 nan 0.000 0.372 55 G N -1.935 106.871 108.800 0.010 0.000 2.616 55 G HA2 0.573 4.533 3.960 -0.000 0.000 0.268 55 G HA3 0.573 4.533 3.960 -0.000 0.000 0.268 55 G C -0.062 174.843 174.900 0.009 0.000 1.213 55 G CA 0.914 46.020 45.100 0.009 0.000 0.926 55 G HN 1.758 nan 8.290 nan 0.000 0.523 56 Q N -1.334 118.471 119.800 0.007 0.000 3.243 56 Q HA -0.134 4.206 4.340 -0.000 0.000 0.024 56 Q C -0.079 175.927 176.000 0.011 0.000 1.715 56 Q CA 0.797 56.603 55.803 0.006 0.000 0.236 56 Q CB -0.451 28.289 28.738 0.002 0.000 0.647 56 Q HN 0.851 nan 8.270 nan 0.000 0.322 57 E N 0.291 120.496 120.200 0.009 0.000 4.495 57 E HA 0.714 5.064 4.350 -0.000 0.000 0.377 57 E C 0.245 176.855 176.600 0.017 0.000 1.395 57 E CA -0.563 55.846 56.400 0.016 0.000 2.229 57 E CB 0.569 30.277 29.700 0.013 0.000 1.608 57 E HN 0.485 nan 8.360 nan 0.000 0.797 58 I N 0.696 121.280 120.570 0.024 0.000 2.725 58 I HA -0.049 4.121 4.170 -0.000 0.000 0.289 58 I C -1.022 175.132 176.117 0.063 0.000 1.654 58 I CA -0.140 61.171 61.300 0.018 0.000 1.151 58 I CB 0.606 38.634 38.000 0.047 0.000 1.603 58 I HN 0.591 nan 8.210 nan 0.000 0.441 59 T N 3.777 118.326 114.554 -0.008 0.000 2.927 59 T HA 0.755 5.105 4.350 -0.000 0.000 0.281 59 T C -0.840 173.839 174.700 -0.035 0.000 0.998 59 T CA -0.268 61.861 62.100 0.049 0.000 1.019 59 T CB 1.470 70.346 68.868 0.012 0.000 1.061 59 T HN 0.325 nan 8.240 nan 0.000 0.518 60 F N 0.572 120.502 119.950 -0.035 0.000 2.579 60 F HA 0.465 4.992 4.527 -0.000 0.000 0.325 60 F C 0.388 176.182 175.800 -0.011 0.000 1.162 60 F CA -1.109 56.875 58.000 -0.027 0.000 0.946 60 F CB 2.119 41.095 39.000 -0.040 0.000 1.211 60 F HN 0.496 nan 8.300 nan 0.000 0.447 61 R N 3.296 123.857 120.500 0.101 0.000 3.710 61 R HA 0.387 4.727 4.340 -0.000 0.000 0.201 61 R C -1.064 175.304 176.300 0.113 0.000 1.641 61 R CA 0.045 56.192 56.100 0.078 0.000 1.390 61 R CB -0.224 30.091 30.300 0.025 0.000 1.341 61 R HN 0.497 nan 8.270 nan 0.000 0.728 62 V N 1.624 121.624 119.914 0.143 0.000 2.966 62 V HA 0.734 4.854 4.120 -0.000 0.000 0.317 62 V C -0.044 176.105 176.094 0.091 0.000 1.070 62 V CA -0.610 61.773 62.300 0.139 0.000 1.008 62 V CB 1.743 33.654 31.823 0.146 0.000 1.070 62 V HN 0.745 nan 8.190 nan 0.000 0.457 63 A N 3.319 126.191 122.820 0.087 0.000 2.351 63 A HA 0.643 4.963 4.320 -0.000 0.000 0.257 63 A C 1.355 178.938 177.584 -0.002 0.000 1.087 63 A CA 0.311 52.366 52.037 0.030 0.000 0.798 63 A CB 0.680 19.680 19.000 0.000 0.000 1.033 63 A HN 1.635 nan 8.150 nan 0.000 0.488 64 A N 1.240 124.049 122.820 -0.018 0.000 2.024 64 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 64 A C 2.425 179.974 177.584 -0.058 0.000 1.164 64 A CA 2.512 54.537 52.037 -0.020 0.000 0.643 64 A CB -1.112 17.878 19.000 -0.016 0.000 0.806 64 A HN 1.674 nan 8.150 nan 0.000 0.451 65 S N 0.050 115.657 115.700 -0.154 0.000 2.348 65 S HA -0.241 4.229 4.470 -0.000 0.000 0.221 65 S C 1.470 175.956 174.600 -0.190 0.000 1.033 65 S CA 1.559 59.602 58.200 -0.261 0.000 1.010 65 S CB -0.887 61.986 63.200 -0.545 0.000 0.891 65 S HN 0.760 nan 8.310 nan 0.000 0.442 66 H N 0.353 119.436 119.070 0.023 0.000 2.519 66 H HA 0.449 5.005 4.556 -0.000 0.000 0.289 66 H C 1.331 176.667 175.328 0.013 0.000 1.040 66 H CA -0.011 56.046 56.048 0.016 0.000 1.165 66 H CB -0.247 29.524 29.762 0.014 0.000 1.462 66 H HN 0.306 nan 8.280 nan 0.000 0.555 67 I N 2.062 122.695 120.570 0.105 0.000 2.185 67 I HA -0.247 3.923 4.170 -0.000 0.000 0.246 67 I C -0.305 175.908 176.117 0.159 0.000 1.088 67 I CA 1.182 62.545 61.300 0.106 0.000 1.347 67 I CB -0.795 37.266 38.000 0.100 0.000 1.041 67 I HN 0.328 nan 8.210 nan 0.000 0.415 68 P HA -0.191 nan 4.420 nan 0.000 0.216 68 P C 1.474 178.843 177.300 0.115 0.000 1.153 68 P CA 1.460 64.644 63.100 0.139 0.000 0.848 68 P CB -0.024 31.717 31.700 0.069 0.000 0.787 69 K N 0.530 120.974 120.400 0.073 0.000 2.127 69 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 69 K C 2.009 178.568 176.600 -0.069 0.000 1.047 69 K CA 1.317 57.608 56.287 0.007 0.000 0.927 69 K CB -1.402 31.089 32.500 -0.015 0.000 0.716 69 K HN -0.082 nan 8.250 nan 0.000 0.450 70 V N -0.030 119.797 119.914 -0.145 0.000 2.343 70 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 70 V C 1.901 177.767 176.094 -0.380 0.000 1.051 70 V CA 1.944 63.985 62.300 -0.432 0.000 1.036 70 V CB -0.669 30.753 31.823 -0.668 0.000 0.654 70 V HN 0.264 nan 8.190 nan 0.000 0.451 71 Y N 0.215 120.416 120.300 -0.165 0.000 2.200 71 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 71 Y C 2.713 178.564 175.900 -0.082 0.000 1.137 71 Y CA 1.713 59.748 58.100 -0.107 0.000 1.163 71 Y CB -0.284 38.135 38.460 -0.069 0.000 0.988 71 Y HN 0.226 nan 8.280 nan 0.000 0.518 72 E N 0.639 120.886 120.200 0.078 0.000 2.160 72 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 72 E C 1.979 178.571 176.600 -0.013 0.000 0.991 72 E CA 1.059 57.476 56.400 0.028 0.000 0.810 72 E CB -0.270 29.441 29.700 0.017 0.000 0.742 72 E HN 0.508 nan 8.360 nan 0.000 0.466 73 L N -0.046 121.139 121.223 -0.063 0.000 2.072 73 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 73 L C 2.528 179.367 176.870 -0.052 0.000 1.079 73 L CA 0.530 55.327 54.840 -0.071 0.000 0.752 73 L CB -0.105 41.876 42.059 -0.130 0.000 0.906 73 L HN 0.020 nan 8.230 nan 0.000 0.436 74 V N -0.616 119.251 119.914 -0.079 0.000 2.594 74 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 74 V C 2.350 178.442 176.094 -0.002 0.000 1.069 74 V CA 1.487 63.762 62.300 -0.042 0.000 1.082 74 V CB -0.373 31.412 31.823 -0.063 0.000 0.680 74 V HN 0.376 nan 8.190 nan 0.000 0.469 75 E N 0.587 120.792 120.200 0.008 0.000 2.072 75 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 75 E C 2.391 178.997 176.600 0.009 0.000 0.982 75 E CA 1.024 57.435 56.400 0.017 0.000 0.803 75 E CB -0.162 29.553 29.700 0.024 0.000 0.755 75 E HN 0.504 nan 8.360 nan 0.000 0.453 76 R N -0.261 120.241 120.500 0.004 0.000 2.235 76 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 76 R C 1.933 178.237 176.300 0.006 0.000 1.059 76 R CA 0.845 56.947 56.100 0.004 0.000 0.997 76 R CB -0.056 30.244 30.300 0.001 0.000 0.884 76 R HN 0.086 nan 8.270 nan 0.000 0.462 77 A N 1.296 124.120 122.820 0.007 0.000 2.072 77 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 77 A C 1.712 179.303 177.584 0.011 0.000 1.156 77 A CA 0.644 52.688 52.037 0.011 0.000 0.701 77 A CB 0.045 19.054 19.000 0.015 0.000 0.816 77 A HN -0.033 nan 8.150 nan 0.000 0.458 78 K N 0.032 120.438 120.400 0.011 0.000 2.097 78 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 78 K C 1.841 178.446 176.600 0.009 0.000 1.049 78 K CA 1.288 57.582 56.287 0.011 0.000 0.933 78 K CB -1.010 31.497 32.500 0.012 0.000 0.717 78 K HN 0.428 nan 8.250 nan 0.000 0.442 79 G N 0.601 109.406 108.800 0.008 0.000 2.776 79 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 79 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 79 G C 0.519 175.423 174.900 0.007 0.000 1.145 79 G CA -0.114 44.990 45.100 0.007 0.000 0.791 79 G HN 0.097 nan 8.290 nan 0.000 0.530 80 L N -0.075 121.153 121.223 0.008 0.000 2.331 80 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 80 L C 0.012 176.886 176.870 0.008 0.000 1.022 80 L CA -1.082 53.763 54.840 0.008 0.000 0.812 80 L CB 2.082 44.147 42.059 0.010 0.000 1.257 80 L HN -0.023 nan 8.230 nan 0.000 0.435 81 R N 3.512 124.016 120.500 0.007 0.000 2.204 81 R HA 0.569 4.909 4.340 -0.000 0.000 0.341 81 R C -1.575 174.729 176.300 0.006 0.000 1.035 81 R CA -0.408 55.695 56.100 0.006 0.000 0.887 81 R CB 0.274 30.577 30.300 0.004 0.000 1.114 81 R HN 0.386 nan 8.270 nan 0.000 0.473 82 L N 1.507 122.734 121.223 0.006 0.000 2.397 82 L HA 0.680 5.020 4.340 -0.000 0.000 0.251 82 L C 0.083 176.956 176.870 0.005 0.000 1.064 82 L CA -0.786 54.058 54.840 0.006 0.000 0.859 82 L CB 1.624 43.688 42.059 0.009 0.000 1.468 82 L HN 0.745 nan 8.230 nan 0.000 0.411 83 E N -0.089 120.113 120.200 0.004 0.000 0.356 83 E HA 0.257 4.607 4.350 -0.000 0.000 0.134 83 E C 0.107 176.707 176.600 0.001 0.000 2.528 83 E CA 0.062 56.464 56.400 0.003 0.000 1.496 83 E CB -0.690 29.011 29.700 0.003 0.000 0.410 83 E HN 1.376 nan 8.360 nan 0.000 0.900 84 G N 1.563 110.363 108.800 0.000 0.000 2.305 84 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.287 84 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.287 84 G C 0.521 175.420 174.900 -0.003 0.000 1.036 84 G CA 0.839 45.938 45.100 -0.001 0.000 0.887 84 G HN 0.869 nan 8.290 nan 0.000 0.505 85 L N -1.496 119.725 121.223 -0.003 0.000 3.762 85 L HA -0.198 4.142 4.340 -0.000 0.000 0.460 85 L C 0.764 177.630 176.870 -0.007 0.000 1.255 85 L CA 0.843 55.681 54.840 -0.004 0.000 0.783 85 L CB -1.341 40.715 42.059 -0.005 0.000 1.600 85 L HN 0.410 nan 8.230 nan 0.000 0.862 86 S N -0.047 115.649 115.700 -0.006 0.000 2.835 86 S HA 0.239 4.709 4.470 -0.000 0.000 0.194 86 S C -1.039 173.553 174.600 -0.014 0.000 1.364 86 S CA -0.860 57.335 58.200 -0.010 0.000 1.167 86 S CB 0.652 63.848 63.200 -0.007 0.000 1.223 86 S HN 0.368 nan 8.310 nan 0.000 0.512 87 P HA -0.184 nan 4.420 nan 0.000 0.208 87 P C 1.532 178.810 177.300 -0.038 0.000 1.195 87 P CA 1.120 64.206 63.100 -0.023 0.000 0.927 87 P CB 0.216 31.902 31.700 -0.023 0.000 0.778 88 K N 0.414 120.788 120.400 -0.044 0.000 2.148 88 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 88 K C 2.040 178.607 176.600 -0.055 0.000 1.050 88 K CA 1.338 57.587 56.287 -0.063 0.000 0.942 88 K CB -0.185 32.281 32.500 -0.057 0.000 0.724 88 K HN 0.138 nan 8.250 nan 0.000 0.446 89 E N 0.764 120.942 120.200 -0.036 0.000 2.160 89 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 89 E C 2.024 178.612 176.600 -0.021 0.000 0.991 89 E CA 0.811 57.196 56.400 -0.026 0.000 0.810 89 E CB -0.070 29.619 29.700 -0.017 0.000 0.742 89 E HN 0.222 nan 8.360 nan 0.000 0.466 90 I N 1.799 122.358 120.570 -0.018 0.000 2.072 90 I HA -0.267 3.903 4.170 -0.000 0.000 0.235 90 I C 2.434 178.551 176.117 -0.001 0.000 1.058 90 I CA 1.365 62.663 61.300 -0.003 0.000 1.320 90 I CB -1.100 36.904 38.000 0.007 0.000 1.047 90 I HN 0.075 nan 8.210 nan 0.000 0.397 91 K N 0.847 121.229 120.400 -0.029 0.000 2.044 91 K HA -0.368 3.952 4.320 -0.000 0.000 0.224 91 K C 2.129 178.709 176.600 -0.034 0.000 1.056 91 K CA 3.023 59.268 56.287 -0.069 0.000 0.962 91 K CB -0.201 32.161 32.500 -0.229 0.000 0.730 91 K HN 0.121 nan 8.250 nan 0.000 0.453 92 K N 1.218 121.589 120.400 -0.048 0.000 1.977 92 K HA -0.184 4.136 4.320 -0.000 0.000 0.218 92 K C 1.649 178.247 176.600 -0.003 0.000 1.051 92 K CA 2.375 58.645 56.287 -0.028 0.000 0.953 92 K CB -0.543 31.939 32.500 -0.031 0.000 0.727 92 K HN 0.221 nan 8.250 nan 0.000 0.445 93 E N 0.260 120.459 120.200 -0.001 0.000 2.455 93 E HA -0.151 4.199 4.350 -0.000 0.000 0.202 93 E C 1.076 177.688 176.600 0.020 0.000 1.045 93 E CA 0.534 56.938 56.400 0.007 0.000 0.872 93 E CB -0.215 29.488 29.700 0.004 0.000 0.792 93 E HN 0.392 nan 8.360 nan 0.000 0.542 94 L N 1.479 122.722 121.223 0.033 0.000 2.779 94 L HA 0.036 4.376 4.340 -0.000 0.000 0.239 94 L C -0.050 176.861 176.870 0.068 0.000 1.245 94 L CA -0.224 54.653 54.840 0.061 0.000 1.064 94 L CB -0.124 42.001 42.059 0.111 0.000 1.350 94 L HN 0.042 nan 8.230 nan 0.000 0.455 95 L N 0.000 121.248 121.223 0.041 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.861 54.840 0.035 0.000 0.813 95 L CB 0.000 42.077 42.059 0.029 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502