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 2gyb_1_L DATA FIRST_RESID 22 DATA SEQUENCE ALEACPQKRG VCTRVYTTTP KKPNSALRKV CRVRLTNGFE VTSYIGGEGH DATA SEQUENCE NLQEHSVILI RGGRVKDLPG VRYHTVRGAL DCSGVKDRKQ ARSKYGVKRP DATA SEQUENCE K 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.532 177.584 -0.087 0.000 1.274 22 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 22 A CB 0.000 19.011 19.000 0.018 0.000 0.831 23 L N -0.354 120.779 121.223 -0.150 0.000 3.683 23 L HA -0.337 4.003 4.340 -0.000 0.000 0.053 23 L C 1.501 178.331 176.870 -0.066 0.000 4.276 23 L CA 2.680 57.429 54.840 -0.152 0.000 0.727 23 L CB -1.882 40.071 42.059 -0.176 0.000 3.467 23 L HN 0.794 nan 8.230 nan 0.000 0.839 24 E N 1.371 121.546 120.200 -0.041 0.000 2.520 24 E HA 0.212 4.562 4.350 -0.000 0.000 0.201 24 E C 1.045 177.635 176.600 -0.016 0.000 1.122 24 E CA 0.775 57.164 56.400 -0.018 0.000 0.896 24 E CB -0.224 29.472 29.700 -0.008 0.000 0.891 24 E HN 0.615 nan 8.360 nan 0.000 0.533 25 A N -0.641 122.165 122.820 -0.023 0.000 2.822 25 A HA -0.230 4.090 4.320 -0.000 0.000 0.287 25 A C 0.319 177.898 177.584 -0.009 0.000 1.479 25 A CA 0.798 52.825 52.037 -0.016 0.000 0.779 25 A CB -2.923 16.069 19.000 -0.015 0.000 1.022 25 A HN 0.425 nan 8.150 nan 0.000 0.532 26 C N -0.646 118.651 119.300 -0.006 0.000 2.463 26 C HA 0.462 4.921 4.460 -0.000 0.000 0.380 26 C C 0.327 175.320 174.990 0.006 0.000 1.264 26 C CA -0.461 58.557 59.018 0.000 0.000 2.161 26 C CB 0.564 28.305 27.740 0.001 0.000 2.515 26 C HN 0.605 nan 8.230 nan 0.000 0.565 27 P HA -0.118 nan 4.420 nan 0.000 0.216 27 P C 0.131 177.442 177.300 0.019 0.000 1.153 27 P CA 1.565 64.669 63.100 0.007 0.000 0.858 27 P CB 0.173 31.874 31.700 0.002 0.000 0.789 28 Q N -1.396 118.416 119.800 0.019 0.000 2.451 28 Q HA 0.463 4.802 4.340 -0.000 0.000 0.281 28 Q C -0.551 175.462 176.000 0.023 0.000 1.099 28 Q CA -0.604 55.215 55.803 0.028 0.000 0.806 28 Q CB 2.595 31.347 28.738 0.022 0.000 1.419 28 Q HN -0.116 nan 8.270 nan 0.000 0.427 29 K N 1.438 121.852 120.400 0.024 0.000 2.553 29 K HA 0.341 4.661 4.320 -0.000 0.000 0.250 29 K C -0.478 176.126 176.600 0.008 0.000 0.953 29 K CA -0.511 55.782 56.287 0.011 0.000 0.800 29 K CB 2.499 34.999 32.500 -0.001 0.000 1.243 29 K HN 0.704 nan 8.250 nan 0.000 0.435 30 R N 0.099 120.604 120.500 0.009 0.000 2.738 30 R HA 0.767 5.107 4.340 -0.000 0.000 0.275 30 R C 0.215 176.516 176.300 0.002 0.000 1.121 30 R CA -0.560 55.545 56.100 0.009 0.000 1.207 30 R CB 0.432 30.739 30.300 0.013 0.000 1.141 30 R HN 0.546 nan 8.270 nan 0.000 0.571 31 G N -0.625 108.178 108.800 0.004 0.000 2.473 31 G HA2 0.336 4.296 3.960 -0.000 0.000 0.298 31 G HA3 0.336 4.296 3.960 -0.000 0.000 0.298 31 G C -1.694 173.207 174.900 0.002 0.000 1.575 31 G CA -0.902 44.198 45.100 -0.001 0.000 0.846 31 G HN 0.425 nan 8.290 nan 0.000 0.585 32 V N 0.862 120.775 119.914 -0.002 0.000 2.432 32 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 32 V C 0.869 176.953 176.094 -0.017 0.000 1.043 32 V CA -0.684 61.611 62.300 -0.007 0.000 0.925 32 V CB 0.968 32.780 31.823 -0.018 0.000 0.985 32 V HN 0.952 nan 8.190 nan 0.000 0.466 33 C N 4.134 123.429 119.300 -0.008 0.000 2.679 33 C HA 0.188 4.648 4.460 -0.000 0.000 0.417 33 C C 1.960 176.934 174.990 -0.027 0.000 1.302 33 C CA -0.015 59.003 59.018 -0.000 0.000 1.973 33 C CB 0.054 27.808 27.740 0.024 0.000 2.715 33 C HN 1.024 nan 8.230 nan 0.000 0.628 34 T N 1.020 115.571 114.554 -0.005 0.000 3.034 34 T HA 0.093 4.443 4.350 -0.000 0.000 0.248 34 T C 0.389 175.088 174.700 -0.002 0.000 1.040 34 T CA 0.386 62.471 62.100 -0.026 0.000 1.107 34 T CB 0.033 68.889 68.868 -0.019 0.000 0.932 34 T HN 0.866 nan 8.240 nan 0.000 0.474 35 R N -0.036 120.499 120.500 0.060 0.000 2.563 35 R HA 0.511 4.850 4.340 -0.000 0.000 0.262 35 R C -2.123 174.315 176.300 0.231 0.000 1.128 35 R CA -0.691 55.474 56.100 0.108 0.000 0.969 35 R CB 0.862 31.192 30.300 0.050 0.000 1.251 35 R HN -0.098 nan 8.270 nan 0.000 0.442 36 V N 4.474 124.505 119.914 0.196 0.000 2.218 36 V HA 0.243 4.362 4.120 -0.000 0.000 0.261 36 V C -0.630 175.596 176.094 0.220 0.000 1.142 36 V CA -0.481 61.930 62.300 0.186 0.000 0.965 36 V CB -1.084 30.833 31.823 0.158 0.000 1.190 36 V HN 0.652 nan 8.190 nan 0.000 0.478 37 Y N 1.138 121.463 120.300 0.042 0.000 2.565 37 Y HA 0.856 5.406 4.550 -0.000 0.000 0.325 37 Y C 0.304 176.230 175.900 0.044 0.000 1.221 37 Y CA -1.677 56.446 58.100 0.039 0.000 1.316 37 Y CB 0.921 39.397 38.460 0.027 0.000 1.404 37 Y HN 0.209 nan 8.280 nan 0.000 0.527 38 T N 0.637 115.205 114.554 0.023 0.000 2.912 38 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 38 T C -0.790 173.896 174.700 -0.023 0.000 1.030 38 T CA -0.188 61.873 62.100 -0.065 0.000 1.020 38 T CB 0.612 69.494 68.868 0.024 0.000 1.056 38 T HN 1.101 nan 8.240 nan 0.000 0.480 39 T N 0.128 114.649 114.554 -0.054 0.000 2.916 39 T HA 0.734 5.083 4.350 -0.000 0.000 0.292 39 T C -0.208 174.506 174.700 0.023 0.000 1.055 39 T CA -0.842 61.264 62.100 0.011 0.000 1.009 39 T CB 1.408 70.266 68.868 -0.017 0.000 1.118 39 T HN 0.748 nan 8.240 nan 0.000 0.497 40 T N -0.061 114.513 114.554 0.033 0.000 2.824 40 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 40 T C -2.657 172.049 174.700 0.011 0.000 0.995 40 T CA -1.804 60.310 62.100 0.024 0.000 1.009 40 T CB 0.725 69.609 68.868 0.028 0.000 0.955 40 T HN 0.425 nan 8.240 nan 0.000 0.452 41 P HA 0.133 nan 4.420 nan 0.000 0.276 41 P C 0.276 177.572 177.300 -0.006 0.000 1.264 41 P CA -0.594 62.498 63.100 -0.013 0.000 0.815 41 P CB 0.477 32.167 31.700 -0.017 0.000 1.121 42 K N 0.052 120.446 120.400 -0.011 0.000 2.731 42 K HA 0.218 4.537 4.320 -0.000 0.000 0.284 42 K C 1.412 178.010 176.600 -0.002 0.000 1.027 42 K CA -0.552 55.732 56.287 -0.005 0.000 1.040 42 K CB -0.026 32.469 32.500 -0.008 0.000 1.334 42 K HN 0.086 nan 8.250 nan 0.000 0.498 43 K N 0.673 121.072 120.400 -0.001 0.000 2.020 43 K HA -0.113 4.207 4.320 -0.000 0.000 0.212 43 K C -0.595 176.005 176.600 -0.001 0.000 1.050 43 K CA 1.684 57.971 56.287 0.000 0.000 0.929 43 K CB -1.177 31.323 32.500 0.000 0.000 0.714 43 K HN 0.537 nan 8.250 nan 0.000 0.443 44 P HA -0.003 nan 4.420 nan 0.000 0.234 44 P C -0.853 176.445 177.300 -0.004 0.000 1.167 44 P CA 0.836 63.934 63.100 -0.004 0.000 0.763 44 P CB 0.117 31.813 31.700 -0.007 0.000 0.835 45 N N -1.417 117.280 118.700 -0.005 0.000 2.697 45 N HA 0.484 5.224 4.740 -0.000 0.000 0.272 45 N C -1.417 174.093 175.510 -0.000 0.000 1.381 45 N CA -0.608 52.440 53.050 -0.004 0.000 0.797 45 N CB 1.629 40.110 38.487 -0.011 0.000 1.523 45 N HN -0.263 nan 8.380 nan 0.000 0.518 46 S N -0.532 115.169 115.700 0.003 0.000 2.616 46 S HA 0.820 5.290 4.470 -0.000 0.000 0.276 46 S C -1.805 172.801 174.600 0.011 0.000 1.159 46 S CA -0.169 58.036 58.200 0.007 0.000 1.000 46 S CB -0.130 63.075 63.200 0.008 0.000 1.117 46 S HN 0.860 nan 8.310 nan 0.000 0.464 47 A N 3.693 126.522 122.820 0.015 0.000 2.552 47 A HA 0.693 5.013 4.320 -0.000 0.000 0.308 47 A C -2.078 175.522 177.584 0.027 0.000 1.114 47 A CA -0.683 51.367 52.037 0.021 0.000 0.610 47 A CB 0.421 19.435 19.000 0.024 0.000 1.402 47 A HN 0.801 nan 8.150 nan 0.000 0.563 48 L N 1.628 122.871 121.223 0.034 0.000 2.581 48 L HA 0.340 4.679 4.340 -0.000 0.000 0.241 48 L C -0.209 176.689 176.870 0.047 0.000 1.265 48 L CA -0.774 54.088 54.840 0.036 0.000 0.954 48 L CB 0.510 42.589 42.059 0.033 0.000 1.269 48 L HN 0.489 nan 8.230 nan 0.000 0.475 49 R N 1.882 122.421 120.500 0.065 0.000 2.522 49 R HA 0.172 4.512 4.340 -0.000 0.000 0.284 49 R C -0.067 176.270 176.300 0.061 0.000 1.032 49 R CA -0.232 55.960 56.100 0.153 0.000 1.049 49 R CB 0.425 30.842 30.300 0.195 0.000 0.956 49 R HN 0.163 nan 8.270 nan 0.000 0.422 50 K N 3.058 123.441 120.400 -0.027 0.000 2.276 50 K HA 0.258 4.577 4.320 -0.000 0.000 0.285 50 K C 0.379 176.792 176.600 -0.312 0.000 1.062 50 K CA -0.354 55.812 56.287 -0.200 0.000 0.918 50 K CB 1.044 33.373 32.500 -0.286 0.000 1.055 50 K HN 0.496 nan 8.250 nan 0.000 0.477 51 V N -1.013 118.709 119.914 -0.320 0.000 3.119 51 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 51 V C -0.597 175.311 176.094 -0.309 0.000 1.259 51 V CA -1.080 61.032 62.300 -0.313 0.000 1.067 51 V CB 1.887 33.519 31.823 -0.319 0.000 1.123 51 V HN 0.929 nan 8.190 nan 0.000 0.463 52 C N -0.248 118.956 119.300 -0.161 0.000 3.218 52 C HA 0.630 5.090 4.460 -0.000 0.000 0.420 52 C C -0.670 174.374 174.990 0.090 0.000 0.987 52 C CA -0.839 58.188 59.018 0.015 0.000 1.196 52 C CB 0.508 28.253 27.740 0.008 0.000 1.576 52 C HN 1.147 nan 8.230 nan 0.000 0.594 53 R N 2.127 122.741 120.500 0.189 0.000 2.401 53 R HA 0.609 4.949 4.340 -0.000 0.000 0.299 53 R C -0.529 175.800 176.300 0.047 0.000 1.064 53 R CA -0.210 55.961 56.100 0.119 0.000 1.000 53 R CB 0.948 31.317 30.300 0.115 0.000 0.973 53 R HN 0.662 nan 8.270 nan 0.000 0.438 54 V N 4.107 124.028 119.914 0.011 0.000 2.604 54 V HA 0.329 4.449 4.120 -0.000 0.000 0.305 54 V C 0.254 176.336 176.094 -0.020 0.000 1.043 54 V CA -0.938 61.355 62.300 -0.011 0.000 0.888 54 V CB 1.991 33.797 31.823 -0.028 0.000 0.995 54 V HN 0.726 nan 8.190 nan 0.000 0.429 55 R N 4.424 124.916 120.500 -0.013 0.000 2.825 55 R HA 0.388 4.728 4.340 -0.000 0.000 0.261 55 R C -0.711 175.591 176.300 0.003 0.000 1.341 55 R CA -0.639 55.459 56.100 -0.004 0.000 1.353 55 R CB 0.281 30.575 30.300 -0.010 0.000 1.191 55 R HN 0.456 nan 8.270 nan 0.000 0.590 56 L N 1.444 122.668 121.223 0.003 0.000 2.492 56 L HA -0.045 4.295 4.340 -0.000 0.000 0.280 56 L C 2.104 178.995 176.870 0.034 0.000 1.240 56 L CA 0.901 55.744 54.840 0.005 0.000 0.831 56 L CB 0.102 42.148 42.059 -0.022 0.000 1.100 56 L HN 0.576 nan 8.230 nan 0.000 0.505 57 T N -2.429 112.141 114.554 0.026 0.000 3.051 57 T HA -0.099 4.250 4.350 -0.000 0.000 0.269 57 T C 1.253 175.988 174.700 0.058 0.000 1.127 57 T CA 0.766 62.886 62.100 0.034 0.000 1.107 57 T CB -0.281 68.602 68.868 0.024 0.000 0.898 57 T HN 0.507 nan 8.240 nan 0.000 0.517 58 N N 1.826 120.570 118.700 0.073 0.000 2.381 58 N HA 0.048 4.787 4.740 -0.000 0.000 0.182 58 N C 1.670 177.339 175.510 0.265 0.000 1.025 58 N CA 1.147 54.267 53.050 0.117 0.000 0.888 58 N CB -0.283 38.224 38.487 0.033 0.000 0.965 58 N HN 0.748 nan 8.380 nan 0.000 0.438 59 G N -0.404 108.534 108.800 0.230 0.000 2.163 59 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.213 59 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.213 59 G C -0.341 174.623 174.900 0.106 0.000 0.991 59 G CA -0.455 44.740 45.100 0.157 0.000 0.653 59 G HN 0.181 nan 8.290 nan 0.000 0.518 60 F N 0.477 120.406 119.950 -0.035 0.000 2.492 60 F HA 0.725 5.252 4.527 -0.000 0.000 0.327 60 F C 0.178 175.940 175.800 -0.064 0.000 1.079 60 F CA -1.512 56.462 58.000 -0.044 0.000 0.967 60 F CB 1.939 40.910 39.000 -0.048 0.000 1.169 60 F HN -0.105 nan 8.300 nan 0.000 0.472 61 E N 1.830 122.079 120.200 0.081 0.000 2.376 61 E HA 0.413 4.762 4.350 -0.000 0.000 0.236 61 E C -0.701 175.917 176.600 0.029 0.000 0.962 61 E CA -0.408 56.008 56.400 0.027 0.000 0.768 61 E CB 0.935 30.631 29.700 -0.005 0.000 1.236 61 E HN 0.390 nan 8.360 nan 0.000 0.431 62 V N -0.714 119.189 119.914 -0.018 0.000 3.093 62 V HA 0.701 4.821 4.120 -0.000 0.000 0.320 62 V C 0.235 176.318 176.094 -0.019 0.000 1.093 62 V CA -0.749 61.529 62.300 -0.038 0.000 1.016 62 V CB 2.033 33.717 31.823 -0.232 0.000 1.096 62 V HN 0.326 nan 8.190 nan 0.000 0.452 63 T N 2.617 117.202 114.554 0.052 0.000 2.795 63 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 63 T C -0.025 174.730 174.700 0.091 0.000 0.980 63 T CA -0.163 61.986 62.100 0.081 0.000 1.012 63 T CB 1.120 70.065 68.868 0.129 0.000 0.936 63 T HN 1.225 nan 8.240 nan 0.000 0.457 64 S N 2.426 118.155 115.700 0.049 0.000 2.536 64 S HA 0.623 5.093 4.470 -0.000 0.000 0.298 64 S C -0.980 173.620 174.600 0.001 0.000 1.083 64 S CA -0.964 57.275 58.200 0.065 0.000 0.995 64 S CB 1.056 64.289 63.200 0.056 0.000 1.058 64 S HN 0.605 nan 8.310 nan 0.000 0.488 65 Y N 2.374 122.550 120.300 -0.208 0.000 2.301 65 Y HA 0.532 5.082 4.550 -0.001 0.000 0.328 65 Y C -0.389 175.383 175.900 -0.214 0.000 1.242 65 Y CA -1.216 56.716 58.100 -0.281 0.000 1.323 65 Y CB 0.583 38.753 38.460 -0.483 0.000 1.266 65 Y HN 0.590 nan 8.280 nan 0.000 0.527 66 I N 5.742 125.695 120.570 -1.030 0.000 2.388 66 I HA 0.255 4.425 4.170 -0.000 0.000 0.281 66 I C 0.764 176.341 176.117 -0.899 0.000 1.046 66 I CA -0.504 60.320 61.300 -0.793 0.000 1.187 66 I CB 0.047 37.555 38.000 -0.819 0.000 1.351 66 I HN 0.786 nan 8.210 nan 0.000 0.472 67 G N 3.538 112.109 108.800 -0.381 0.000 2.664 67 G HA2 0.487 4.447 3.960 -0.000 0.000 0.242 67 G HA3 0.487 4.447 3.960 -0.000 0.000 0.242 67 G C 0.346 175.218 174.900 -0.047 0.000 1.225 67 G CA 0.500 45.628 45.100 0.047 0.000 0.849 67 G HN 1.027 nan 8.290 nan 0.000 0.581 68 G N -0.058 108.605 108.800 -0.229 0.000 2.662 68 G HA2 0.034 3.994 3.960 -0.000 0.000 0.686 68 G HA3 0.034 3.994 3.960 -0.000 0.000 0.686 68 G C 0.508 175.273 174.900 -0.226 0.000 1.271 68 G CA 0.350 45.161 45.100 -0.482 0.000 0.816 68 G HN 1.037 nan 8.290 nan 0.000 0.608 69 E N 0.055 120.140 120.200 -0.191 0.000 2.478 69 E HA 0.346 4.696 4.350 -0.000 0.000 0.194 69 E C 1.005 177.583 176.600 -0.036 0.000 1.045 69 E CA 0.882 57.229 56.400 -0.089 0.000 0.868 69 E CB 0.768 30.420 29.700 -0.080 0.000 0.885 69 E HN 2.005 nan 8.360 nan 0.000 0.505 70 G N 1.507 110.294 108.800 -0.022 0.000 2.716 70 G HA2 0.387 4.347 3.960 -0.000 0.000 0.299 70 G HA3 0.387 4.347 3.960 -0.000 0.000 0.299 70 G C -1.076 173.879 174.900 0.091 0.000 1.450 70 G CA -0.768 44.358 45.100 0.044 0.000 0.968 70 G HN 0.270 nan 8.290 nan 0.000 0.566 71 H N 0.030 119.060 119.070 -0.066 0.000 2.869 71 H HA 0.630 5.186 4.556 -0.001 0.000 0.342 71 H C -1.031 174.277 175.328 -0.033 0.000 1.250 71 H CA -1.445 54.573 56.048 -0.051 0.000 1.217 71 H CB 1.841 31.565 29.762 -0.063 0.000 1.917 71 H HN 0.292 nan 8.280 nan 0.000 0.586 72 N N 0.200 118.865 118.700 -0.059 0.000 2.610 72 N HA 0.262 5.001 4.740 -0.000 0.000 0.307 72 N C -1.051 174.443 175.510 -0.028 0.000 1.813 72 N CA -0.251 52.735 53.050 -0.107 0.000 0.901 72 N CB 0.596 39.057 38.487 -0.044 0.000 1.354 72 N HN 0.325 nan 8.380 nan 0.000 0.491 73 L N 0.736 121.972 121.223 0.021 0.000 2.264 73 L HA 0.396 4.735 4.340 -0.000 0.000 0.289 73 L C 0.755 177.662 176.870 0.062 0.000 1.044 73 L CA -0.358 54.546 54.840 0.107 0.000 0.807 73 L CB 1.173 43.372 42.059 0.234 0.000 1.192 73 L HN 0.205 nan 8.230 nan 0.000 0.425 74 Q N 1.622 121.459 119.800 0.061 0.000 2.846 74 Q HA 0.209 4.549 4.340 -0.000 0.000 0.185 74 Q C 0.628 176.682 176.000 0.090 0.000 1.105 74 Q CA -0.600 55.244 55.803 0.069 0.000 0.724 74 Q CB 0.748 29.532 28.738 0.075 0.000 4.033 74 Q HN 0.536 nan 8.270 nan 0.000 0.373 75 E N 0.036 120.313 120.200 0.128 0.000 2.086 75 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 75 E C 0.462 177.042 176.600 -0.032 0.000 0.975 75 E CA 0.694 57.130 56.400 0.060 0.000 0.813 75 E CB 0.170 29.917 29.700 0.077 0.000 0.768 75 E HN 0.371 nan 8.360 nan 0.000 0.457 76 H N -0.026 119.055 119.070 0.019 0.000 2.579 76 H HA 0.273 4.828 4.556 -0.000 0.000 0.289 76 H C 0.975 176.314 175.328 0.018 0.000 1.270 76 H CA -0.293 55.765 56.048 0.016 0.000 1.060 76 H CB 0.292 30.060 29.762 0.011 0.000 1.554 76 H HN -0.043 nan 8.280 nan 0.000 0.515 77 S N -0.014 115.747 115.700 0.102 0.000 2.343 77 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 77 S C 0.360 174.997 174.600 0.061 0.000 1.033 77 S CA 0.969 59.216 58.200 0.077 0.000 1.014 77 S CB 0.102 63.342 63.200 0.067 0.000 0.915 77 S HN 0.356 nan 8.310 nan 0.000 0.435 78 V N 1.954 121.895 119.914 0.045 0.000 4.190 78 V HA -0.129 3.991 4.120 -0.000 0.000 0.437 78 V C -0.659 175.455 176.094 0.032 0.000 0.680 78 V CA 0.057 62.378 62.300 0.035 0.000 1.799 78 V CB -1.302 30.546 31.823 0.042 0.000 2.188 78 V HN 0.508 nan 8.190 nan 0.000 0.488 79 I N 4.854 125.440 120.570 0.026 0.000 2.730 79 I HA 0.633 4.803 4.170 -0.000 0.000 0.298 79 I C -0.370 175.760 176.117 0.022 0.000 1.089 79 I CA -1.090 60.226 61.300 0.026 0.000 1.041 79 I CB 2.054 40.070 38.000 0.028 0.000 1.235 79 I HN 0.607 nan 8.210 nan 0.000 0.423 80 L N 7.226 128.464 121.223 0.025 0.000 2.367 80 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 80 L C -0.626 176.266 176.870 0.036 0.000 1.129 80 L CA 0.214 55.070 54.840 0.026 0.000 0.839 80 L CB 0.349 42.424 42.059 0.026 0.000 1.133 80 L HN 0.247 nan 8.230 nan 0.000 0.453 81 I N 5.714 126.308 120.570 0.039 0.000 2.385 81 I HA 0.301 4.470 4.170 -0.000 0.000 0.294 81 I C 0.980 177.159 176.117 0.103 0.000 0.988 81 I CA -0.095 61.249 61.300 0.074 0.000 1.265 81 I CB 1.239 39.267 38.000 0.048 0.000 1.388 81 I HN 0.818 nan 8.210 nan 0.000 0.480 82 R N 3.916 124.498 120.500 0.136 0.000 2.024 82 R HA 0.323 4.662 4.340 -0.000 0.000 0.216 82 R C 0.179 176.560 176.300 0.134 0.000 1.259 82 R CA 0.892 57.056 56.100 0.106 0.000 1.001 82 R CB 0.401 30.747 30.300 0.077 0.000 0.881 82 R HN 0.867 nan 8.270 nan 0.000 0.459 83 G N -0.421 108.478 108.800 0.165 0.000 2.648 83 G HA2 0.273 4.233 3.960 -0.000 0.000 0.317 83 G HA3 0.273 4.233 3.960 -0.000 0.000 0.317 83 G C -0.800 174.080 174.900 -0.032 0.000 1.216 83 G CA -0.509 44.627 45.100 0.060 0.000 1.210 83 G HN 0.657 nan 8.290 nan 0.000 0.583 84 G N 0.759 109.588 108.800 0.050 0.000 2.761 84 G HA2 0.673 4.633 3.960 -0.000 0.000 0.296 84 G HA3 0.673 4.633 3.960 -0.000 0.000 0.296 84 G C -0.559 174.470 174.900 0.214 0.000 1.416 84 G CA -0.750 44.373 45.100 0.038 0.000 1.105 84 G HN 0.711 nan 8.290 nan 0.000 0.565 85 R N 1.564 122.091 120.500 0.045 0.000 2.390 85 R HA 0.528 4.868 4.340 -0.000 0.000 0.291 85 R C -0.710 175.649 176.300 0.098 0.000 1.070 85 R CA -0.414 55.708 56.100 0.038 0.000 1.014 85 R CB 1.158 31.436 30.300 -0.036 0.000 1.007 85 R HN 0.223 nan 8.270 nan 0.000 0.466 86 V N 6.143 126.070 119.914 0.021 0.000 2.318 86 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 86 V C 1.111 177.161 176.094 -0.075 0.000 1.030 86 V CA -0.438 61.819 62.300 -0.071 0.000 0.844 86 V CB 0.987 32.657 31.823 -0.256 0.000 1.015 86 V HN 0.844 nan 8.190 nan 0.000 0.460 87 K N 3.591 123.956 120.400 -0.058 0.000 2.218 87 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 87 K C 1.149 177.716 176.600 -0.056 0.000 1.046 87 K CA 2.015 58.273 56.287 -0.048 0.000 0.933 87 K CB -0.060 32.416 32.500 -0.040 0.000 0.728 87 K HN 0.743 nan 8.250 nan 0.000 0.454 88 D N -0.638 119.710 120.400 -0.087 0.000 2.120 88 D HA 0.016 4.656 4.640 -0.000 0.000 0.202 88 D C -0.078 176.181 176.300 -0.067 0.000 0.972 88 D CA 0.881 54.833 54.000 -0.080 0.000 0.837 88 D CB 0.172 40.906 40.800 -0.111 0.000 0.989 88 D HN 0.119 nan 8.370 nan 0.000 0.469 89 L N 1.736 122.905 121.223 -0.090 0.000 2.287 89 L HA 0.360 4.700 4.340 -0.000 0.000 0.280 89 L C -2.377 174.478 176.870 -0.024 0.000 1.055 89 L CA -1.908 52.901 54.840 -0.053 0.000 0.863 89 L CB 1.143 43.161 42.059 -0.068 0.000 1.245 89 L HN -0.295 nan 8.230 nan 0.000 0.432 90 P HA 0.099 nan 4.420 nan 0.000 0.264 90 P C 0.847 178.164 177.300 0.029 0.000 1.236 90 P CA 0.601 63.706 63.100 0.008 0.000 0.811 90 P CB 0.903 32.610 31.700 0.011 0.000 0.840 91 G N 2.124 110.945 108.800 0.036 0.000 2.796 91 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.198 91 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.198 91 G C -0.007 174.949 174.900 0.094 0.000 1.062 91 G CA -0.476 44.664 45.100 0.068 0.000 0.752 91 G HN 0.398 nan 8.290 nan 0.000 0.487 92 V N 2.949 122.904 119.914 0.068 0.000 2.382 92 V HA 0.238 4.358 4.120 -0.000 0.000 0.250 92 V C 1.433 177.571 176.094 0.074 0.000 1.069 92 V CA 0.789 63.140 62.300 0.086 0.000 1.130 92 V CB 0.012 31.842 31.823 0.012 0.000 1.165 92 V HN 0.452 nan 8.190 nan 0.000 0.483 93 R N 2.733 123.307 120.500 0.123 0.000 2.427 93 R HA 0.290 4.629 4.340 -0.000 0.000 0.262 93 R C -0.822 175.258 176.300 -0.366 0.000 0.943 93 R CA 0.110 56.133 56.100 -0.129 0.000 1.081 93 R CB 0.324 30.467 30.300 -0.261 0.000 1.166 93 R HN 0.605 nan 8.270 nan 0.000 0.534 94 Y N -1.438 118.922 120.300 0.099 0.000 2.553 94 Y HA 0.388 4.938 4.550 -0.000 0.000 0.347 94 Y C -0.178 175.810 175.900 0.146 0.000 1.019 94 Y CA -1.363 56.820 58.100 0.139 0.000 1.032 94 Y CB 1.306 39.809 38.460 0.071 0.000 1.284 94 Y HN -0.072 nan 8.280 nan 0.000 0.466 95 H N -0.768 118.416 119.070 0.191 0.000 2.569 95 H HA 0.475 5.031 4.556 -0.000 0.000 0.357 95 H C -0.501 174.887 175.328 0.101 0.000 1.153 95 H CA -0.887 55.250 56.048 0.149 0.000 1.193 95 H CB 2.039 31.867 29.762 0.111 0.000 1.602 95 H HN 0.583 nan 8.280 nan 0.000 0.523 96 T N 1.650 116.287 114.554 0.137 0.000 2.889 96 T HA 0.278 4.628 4.350 -0.000 0.000 0.291 96 T C -0.391 174.356 174.700 0.078 0.000 0.995 96 T CA -0.655 61.488 62.100 0.071 0.000 1.092 96 T CB 0.087 68.952 68.868 -0.005 0.000 0.954 96 T HN 0.292 nan 8.240 nan 0.000 0.506 97 V N 7.834 127.783 119.914 0.059 0.000 2.322 97 V HA 0.323 4.443 4.120 -0.000 0.000 0.258 97 V C 0.895 177.016 176.094 0.045 0.000 1.074 97 V CA -0.546 61.779 62.300 0.042 0.000 0.909 97 V CB -0.152 31.690 31.823 0.032 0.000 1.090 97 V HN 0.789 nan 8.190 nan 0.000 0.486 98 R N 3.071 123.609 120.500 0.064 0.000 2.491 98 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 98 R C 1.282 177.624 176.300 0.069 0.000 1.072 98 R CA 0.580 56.731 56.100 0.085 0.000 1.048 98 R CB 0.640 31.034 30.300 0.156 0.000 0.983 98 R HN 0.955 nan 8.270 nan 0.000 0.450 99 G N 0.423 109.259 108.800 0.059 0.000 2.211 99 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.201 99 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.201 99 G C -0.198 174.723 174.900 0.034 0.000 0.997 99 G CA -0.165 44.963 45.100 0.047 0.000 0.652 99 G HN 0.839 nan 8.290 nan 0.000 0.500 100 A N 0.110 122.950 122.820 0.034 0.000 2.350 100 A HA 0.977 5.297 4.320 -0.000 0.000 0.324 100 A C 0.892 178.494 177.584 0.029 0.000 1.118 100 A CA 0.288 52.341 52.037 0.028 0.000 0.783 100 A CB 1.109 20.124 19.000 0.025 0.000 1.236 100 A HN 1.486 nan 8.150 nan 0.000 0.457 101 L N -0.141 121.097 121.223 0.026 0.000 7.357 101 L HA -0.342 3.998 4.340 -0.000 0.000 0.053 101 L C 0.889 177.777 176.870 0.029 0.000 1.534 101 L CA 1.115 55.971 54.840 0.026 0.000 1.544 101 L CB -0.892 41.184 42.059 0.028 0.000 2.835 101 L HN 0.841 nan 8.230 nan 0.000 1.139 102 D N -0.466 119.954 120.400 0.032 0.000 2.264 102 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 102 D C 0.918 177.242 176.300 0.039 0.000 0.966 102 D CA 1.099 55.119 54.000 0.034 0.000 0.864 102 D CB -0.166 40.658 40.800 0.040 0.000 0.933 102 D HN 0.399 nan 8.370 nan 0.000 0.499 103 C N 2.346 121.672 119.300 0.044 0.000 2.658 103 C HA 0.158 4.618 4.460 -0.000 0.000 0.376 103 C C 0.439 175.459 174.990 0.051 0.000 1.202 103 C CA -0.487 58.563 59.018 0.054 0.000 1.435 103 C CB -2.195 25.576 27.740 0.053 0.000 2.076 103 C HN 0.070 nan 8.230 nan 0.000 0.569 104 S N 4.475 120.202 115.700 0.046 0.000 2.549 104 S HA 0.400 4.870 4.470 -0.000 0.000 0.283 104 S C 0.846 175.477 174.600 0.051 0.000 1.320 104 S CA 0.053 58.277 58.200 0.039 0.000 1.058 104 S CB 0.940 64.156 63.200 0.026 0.000 0.882 104 S HN 1.038 nan 8.310 nan 0.000 0.498 105 G N 1.716 110.547 108.800 0.052 0.000 2.614 105 G HA2 0.318 4.278 3.960 -0.000 0.000 0.239 105 G HA3 0.318 4.278 3.960 -0.000 0.000 0.239 105 G C 0.039 174.969 174.900 0.050 0.000 1.240 105 G CA -0.661 44.481 45.100 0.070 0.000 0.842 105 G HN 0.619 nan 8.290 nan 0.000 0.584 106 V N 1.599 121.543 119.914 0.049 0.000 2.901 106 V HA 0.034 4.153 4.120 -0.000 0.000 0.307 106 V C 0.502 176.593 176.094 -0.005 0.000 1.084 106 V CA 0.137 62.428 62.300 -0.014 0.000 1.184 106 V CB 0.718 32.478 31.823 -0.104 0.000 0.941 106 V HN 0.535 nan 8.190 nan 0.000 0.493 107 K N 2.629 123.018 120.400 -0.019 0.000 2.156 107 K HA 0.279 4.599 4.320 -0.000 0.000 0.271 107 K C 0.204 176.794 176.600 -0.016 0.000 0.995 107 K CA -0.363 55.918 56.287 -0.011 0.000 0.890 107 K CB 0.909 33.402 32.500 -0.012 0.000 1.073 107 K HN 0.814 nan 8.250 nan 0.000 0.454 108 D N 0.680 121.076 120.400 -0.006 0.000 3.041 108 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 108 D C -0.145 176.152 176.300 -0.005 0.000 1.157 108 D CA 0.666 54.663 54.000 -0.005 0.000 0.876 108 D CB -0.236 40.558 40.800 -0.010 0.000 1.107 108 D HN 0.284 nan 8.370 nan 0.000 0.422 109 R N 1.339 121.838 120.500 -0.001 0.000 2.357 109 R HA 0.035 4.375 4.340 -0.000 0.000 0.330 109 R C 1.438 177.753 176.300 0.025 0.000 1.102 109 R CA 0.068 56.172 56.100 0.008 0.000 0.974 109 R CB 0.547 30.864 30.300 0.028 0.000 1.002 109 R HN 0.086 nan 8.270 nan 0.000 0.463 110 K N 2.334 122.746 120.400 0.019 0.000 2.137 110 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 110 K C 1.265 177.884 176.600 0.033 0.000 1.052 110 K CA 1.089 57.390 56.287 0.022 0.000 0.961 110 K CB 0.395 32.904 32.500 0.015 0.000 0.741 110 K HN 0.538 nan 8.250 nan 0.000 0.452 111 Q N 0.572 120.397 119.800 0.042 0.000 1.738 111 Q HA 0.221 4.561 4.340 -0.000 0.000 0.471 111 Q C 0.421 176.470 176.000 0.081 0.000 0.931 111 Q CA 0.136 55.971 55.803 0.054 0.000 0.869 111 Q CB -0.208 28.563 28.738 0.056 0.000 1.561 111 Q HN 0.153 nan 8.270 nan 0.000 0.400 112 A N 1.621 124.519 122.820 0.129 0.000 2.729 112 A HA -0.055 4.265 4.320 -0.000 0.000 0.291 112 A C 0.548 178.259 177.584 0.211 0.000 1.574 112 A CA 0.479 52.627 52.037 0.185 0.000 1.194 112 A CB -0.478 18.732 19.000 0.351 0.000 1.047 112 A HN 0.355 nan 8.150 nan 0.000 0.578 113 R N 0.972 121.540 120.500 0.113 0.000 2.225 113 R HA 0.014 4.354 4.340 -0.000 0.000 0.194 113 R C 2.306 178.641 176.300 0.059 0.000 0.957 113 R CA 0.875 57.032 56.100 0.095 0.000 1.042 113 R CB -0.078 30.257 30.300 0.060 0.000 1.004 113 R HN 0.674 nan 8.270 nan 0.000 0.509 114 S N 0.855 116.572 115.700 0.027 0.000 2.419 114 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 114 S C 0.566 175.140 174.600 -0.044 0.000 1.016 114 S CA 1.166 59.362 58.200 -0.007 0.000 0.974 114 S CB 0.156 63.346 63.200 -0.017 0.000 0.786 114 S HN 0.119 nan 8.310 nan 0.000 0.492 115 K N -1.116 119.234 120.400 -0.083 0.000 2.238 115 K HA 0.438 4.758 4.320 -0.000 0.000 0.239 115 K C -0.308 176.202 176.600 -0.151 0.000 0.987 115 K CA -0.570 55.559 56.287 -0.264 0.000 0.857 115 K CB 0.775 32.940 32.500 -0.559 0.000 1.154 115 K HN 0.114 nan 8.250 nan 0.000 0.439 116 Y N -0.574 119.739 120.300 0.021 0.000 4.535 116 Y HA -0.273 4.276 4.550 -0.001 0.000 0.301 116 Y C 0.712 176.621 175.900 0.015 0.000 1.046 116 Y CA 1.271 59.382 58.100 0.018 0.000 1.970 116 Y CB -2.202 36.268 38.460 0.017 0.000 1.093 116 Y HN 1.010 nan 8.280 nan 0.000 0.460 117 G N 0.118 108.992 108.800 0.124 0.000 2.487 117 G HA2 0.073 4.033 3.960 -0.000 0.000 0.243 117 G HA3 0.073 4.033 3.960 -0.000 0.000 0.243 117 G C -0.758 174.194 174.900 0.087 0.000 0.918 117 G CA -0.034 45.114 45.100 0.081 0.000 1.260 117 G HN 1.009 nan 8.290 nan 0.000 0.408 118 V N 3.376 123.336 119.914 0.077 0.000 2.498 118 V HA 0.294 4.414 4.120 -0.000 0.000 0.283 118 V C 0.613 176.733 176.094 0.043 0.000 1.015 118 V CA -1.277 61.060 62.300 0.061 0.000 0.867 118 V CB 1.541 33.407 31.823 0.072 0.000 1.025 118 V HN 0.714 nan 8.190 nan 0.000 0.441 119 K N 2.984 123.403 120.400 0.032 0.000 2.524 119 K HA 0.116 4.435 4.320 -0.000 0.000 0.279 119 K C 0.535 177.148 176.600 0.022 0.000 0.993 119 K CA -0.076 56.225 56.287 0.024 0.000 1.030 119 K CB 0.956 33.467 32.500 0.019 0.000 0.891 119 K HN 0.558 nan 8.250 nan 0.000 0.488 120 R N 4.036 124.547 120.500 0.019 0.000 2.404 120 R HA 0.052 4.392 4.340 -0.000 0.000 0.315 120 R C -2.087 174.221 176.300 0.013 0.000 1.032 120 R CA -1.248 54.862 56.100 0.017 0.000 0.992 120 R CB 0.072 30.381 30.300 0.014 0.000 0.959 120 R HN 0.332 nan 8.270 nan 0.000 0.428 121 P HA -0.044 nan 4.420 nan 0.000 0.266 121 P C -0.522 176.783 177.300 0.008 0.000 1.193 121 P CA 0.095 63.200 63.100 0.010 0.000 0.770 121 P CB 0.554 32.260 31.700 0.009 0.000 0.836 122 K N 0.000 120.404 120.400 0.007 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.290 56.287 0.006 0.000 0.838 122 K CB 0.000 32.503 32.500 0.005 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543