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 2gy9_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 0.000 177.519 177.584 -0.108 0.000 1.274 22 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 22 A CB 0.000 19.008 19.000 0.014 0.000 0.831 23 L N -0.506 120.616 121.223 -0.169 0.000 3.911 23 L HA -0.294 4.046 4.340 -0.000 0.000 0.053 23 L C 1.236 178.063 176.870 -0.071 0.000 4.160 23 L CA 2.513 57.257 54.840 -0.161 0.000 0.837 23 L CB -1.778 40.178 42.059 -0.172 0.000 3.418 23 L HN 0.793 nan 8.230 nan 0.000 0.897 24 E N 1.715 121.888 120.200 -0.045 0.000 2.352 24 E HA 0.267 4.617 4.350 -0.000 0.000 0.197 24 E C 1.039 177.628 176.600 -0.019 0.000 1.224 24 E CA 0.673 57.060 56.400 -0.022 0.000 1.118 24 E CB -0.419 29.274 29.700 -0.011 0.000 1.198 24 E HN 0.575 nan 8.360 nan 0.000 0.454 25 A N -0.333 122.472 122.820 -0.025 0.000 2.771 25 A HA -0.257 4.063 4.320 -0.000 0.000 0.294 25 A C 0.437 178.014 177.584 -0.010 0.000 1.500 25 A CA 0.863 52.889 52.037 -0.017 0.000 0.829 25 A CB -2.862 16.130 19.000 -0.014 0.000 0.998 25 A HN 0.499 nan 8.150 nan 0.000 0.526 26 C N -0.584 118.710 119.300 -0.010 0.000 2.527 26 C HA 0.416 4.876 4.460 -0.000 0.000 0.396 26 C C 0.276 175.268 174.990 0.003 0.000 1.289 26 C CA -0.404 58.611 59.018 -0.004 0.000 2.047 26 C CB 0.466 28.203 27.740 -0.005 0.000 2.568 26 C HN 0.600 nan 8.230 nan 0.000 0.573 27 P HA -0.105 nan 4.420 nan 0.000 0.215 27 P C 0.197 177.507 177.300 0.017 0.000 1.153 27 P CA 1.547 64.651 63.100 0.006 0.000 0.853 27 P CB 0.184 31.884 31.700 0.001 0.000 0.788 28 Q N -1.502 118.307 119.800 0.014 0.000 2.484 28 Q HA 0.483 4.823 4.340 -0.000 0.000 0.285 28 Q C -0.559 175.447 176.000 0.010 0.000 1.097 28 Q CA -0.613 55.201 55.803 0.019 0.000 0.802 28 Q CB 2.485 31.232 28.738 0.015 0.000 1.444 28 Q HN -0.155 nan 8.270 nan 0.000 0.429 29 K N 1.379 121.783 120.400 0.007 0.000 2.589 29 K HA 0.283 4.603 4.320 -0.000 0.000 0.253 29 K C -0.696 175.898 176.600 -0.009 0.000 0.974 29 K CA -0.440 55.844 56.287 -0.006 0.000 0.835 29 K CB 2.260 34.745 32.500 -0.024 0.000 1.272 29 K HN 0.717 nan 8.250 nan 0.000 0.444 30 R N 0.296 120.794 120.500 -0.003 0.000 2.726 30 R HA 0.746 5.085 4.340 -0.000 0.000 0.272 30 R C 0.338 176.635 176.300 -0.005 0.000 1.097 30 R CA -0.422 55.678 56.100 0.000 0.000 1.198 30 R CB 0.461 30.765 30.300 0.007 0.000 1.114 30 R HN 0.545 nan 8.270 nan 0.000 0.550 31 G N -0.620 108.179 108.800 -0.002 0.000 2.489 31 G HA2 0.393 4.352 3.960 -0.000 0.000 0.291 31 G HA3 0.393 4.352 3.960 -0.000 0.000 0.291 31 G C -1.801 173.100 174.900 0.002 0.000 1.487 31 G CA -0.870 44.227 45.100 -0.004 0.000 0.795 31 G HN 0.448 nan 8.290 nan 0.000 0.513 32 V N 0.154 120.068 119.914 -0.000 0.000 2.417 32 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 32 V C 0.563 176.651 176.094 -0.010 0.000 1.024 32 V CA -0.765 61.535 62.300 -0.000 0.000 0.861 32 V CB 1.173 32.993 31.823 -0.004 0.000 0.985 32 V HN 0.993 nan 8.190 nan 0.000 0.436 33 C N 3.709 123.007 119.300 -0.003 0.000 2.657 33 C HA 0.210 4.670 4.460 -0.000 0.000 0.420 33 C C 1.954 176.929 174.990 -0.024 0.000 1.323 33 C CA 0.069 59.088 59.018 0.002 0.000 1.894 33 C CB 0.068 27.822 27.740 0.024 0.000 2.681 33 C HN 1.032 nan 8.230 nan 0.000 0.613 34 T N 1.079 115.631 114.554 -0.003 0.000 3.034 34 T HA 0.095 4.445 4.350 -0.000 0.000 0.248 34 T C 0.391 175.089 174.700 -0.004 0.000 1.040 34 T CA 0.368 62.454 62.100 -0.024 0.000 1.107 34 T CB 0.039 68.899 68.868 -0.013 0.000 0.932 34 T HN 0.868 nan 8.240 nan 0.000 0.474 35 R N -0.047 120.489 120.500 0.060 0.000 2.633 35 R HA 0.514 4.853 4.340 -0.000 0.000 0.256 35 R C -2.176 174.260 176.300 0.227 0.000 1.131 35 R CA -0.695 55.470 56.100 0.108 0.000 0.994 35 R CB 0.858 31.195 30.300 0.063 0.000 1.261 35 R HN -0.093 nan 8.270 nan 0.000 0.446 36 V N 4.550 124.580 119.914 0.192 0.000 2.217 36 V HA 0.262 4.381 4.120 -0.000 0.000 0.264 36 V C -0.637 175.585 176.094 0.214 0.000 1.107 36 V CA -0.488 61.919 62.300 0.178 0.000 0.913 36 V CB -0.970 30.946 31.823 0.155 0.000 1.153 36 V HN 0.662 nan 8.190 nan 0.000 0.469 37 Y N 1.326 121.651 120.300 0.042 0.000 2.593 37 Y HA 0.863 5.413 4.550 -0.000 0.000 0.330 37 Y C 0.319 176.246 175.900 0.044 0.000 1.223 37 Y CA -1.665 56.458 58.100 0.040 0.000 1.350 37 Y CB 0.896 39.373 38.460 0.028 0.000 1.499 37 Y HN 0.226 nan 8.280 nan 0.000 0.554 38 T N 0.578 115.162 114.554 0.049 0.000 2.885 38 T HA 0.667 5.016 4.350 -0.000 0.000 0.285 38 T C -0.842 173.863 174.700 0.008 0.000 1.019 38 T CA -0.229 61.846 62.100 -0.042 0.000 1.010 38 T CB 0.620 69.511 68.868 0.038 0.000 1.022 38 T HN 1.089 nan 8.240 nan 0.000 0.466 39 T N 0.207 114.742 114.554 -0.031 0.000 2.916 39 T HA 0.718 5.067 4.350 -0.000 0.000 0.292 39 T C -0.154 174.569 174.700 0.037 0.000 1.055 39 T CA -0.845 61.273 62.100 0.032 0.000 1.009 39 T CB 1.390 70.260 68.868 0.002 0.000 1.118 39 T HN 0.746 nan 8.240 nan 0.000 0.497 40 T N 0.194 114.774 114.554 0.045 0.000 2.829 40 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 40 T C -2.620 172.091 174.700 0.019 0.000 0.990 40 T CA -1.781 60.339 62.100 0.032 0.000 1.028 40 T CB 0.653 69.541 68.868 0.034 0.000 0.951 40 T HN 0.414 nan 8.240 nan 0.000 0.460 41 P HA 0.136 nan 4.420 nan 0.000 0.278 41 P C 0.233 177.532 177.300 -0.002 0.000 1.270 41 P CA -0.598 62.497 63.100 -0.008 0.000 0.800 41 P CB 0.472 32.165 31.700 -0.011 0.000 1.142 42 K N 0.011 120.406 120.400 -0.008 0.000 2.761 42 K HA 0.232 4.552 4.320 -0.000 0.000 0.286 42 K C 1.405 178.004 176.600 -0.001 0.000 1.019 42 K CA -0.611 55.674 56.287 -0.003 0.000 1.070 42 K CB 0.028 32.523 32.500 -0.008 0.000 1.387 42 K HN 0.088 nan 8.250 nan 0.000 0.509 43 K N 0.603 121.003 120.400 -0.000 0.000 2.052 43 K HA -0.158 4.162 4.320 -0.000 0.000 0.215 43 K C -0.552 176.048 176.600 -0.000 0.000 1.053 43 K CA 2.073 58.361 56.287 0.001 0.000 0.934 43 K CB -1.160 31.340 32.500 0.000 0.000 0.717 43 K HN 0.586 nan 8.250 nan 0.000 0.450 44 P HA -0.034 nan 4.420 nan 0.000 0.225 44 P C -0.621 176.677 177.300 -0.003 0.000 1.156 44 P CA 0.942 64.040 63.100 -0.003 0.000 0.787 44 P CB 0.066 31.763 31.700 -0.006 0.000 0.802 45 N N -0.695 118.002 118.700 -0.004 0.000 2.402 45 N HA 0.410 5.150 4.740 -0.000 0.000 0.294 45 N C -0.987 174.524 175.510 0.002 0.000 1.203 45 N CA -0.575 52.473 53.050 -0.003 0.000 0.838 45 N CB 1.549 40.031 38.487 -0.010 0.000 1.306 45 N HN -0.187 nan 8.380 nan 0.000 0.510 46 S N 0.299 116.003 115.700 0.006 0.000 2.668 46 S HA 0.784 5.254 4.470 -0.000 0.000 0.277 46 S C -1.516 173.094 174.600 0.015 0.000 1.170 46 S CA -0.279 57.928 58.200 0.011 0.000 0.994 46 S CB 0.793 63.999 63.200 0.011 0.000 1.051 46 S HN 0.806 nan 8.310 nan 0.000 0.484 47 A N 3.662 126.494 122.820 0.020 0.000 2.428 47 A HA 0.607 4.927 4.320 -0.000 0.000 0.304 47 A C -2.086 175.518 177.584 0.034 0.000 1.085 47 A CA -0.697 51.356 52.037 0.028 0.000 0.605 47 A CB 0.305 19.325 19.000 0.033 0.000 1.393 47 A HN 0.786 nan 8.150 nan 0.000 0.541 48 L N 1.613 122.861 121.223 0.042 0.000 2.679 48 L HA 0.323 4.662 4.340 -0.000 0.000 0.238 48 L C -0.133 176.769 176.870 0.054 0.000 1.330 48 L CA -0.811 54.055 54.840 0.044 0.000 0.935 48 L CB 0.434 42.517 42.059 0.040 0.000 1.243 48 L HN 0.511 nan 8.230 nan 0.000 0.484 49 R N 1.748 122.294 120.500 0.077 0.000 2.585 49 R HA 0.127 4.467 4.340 -0.000 0.000 0.275 49 R C -0.053 176.283 176.300 0.061 0.000 1.018 49 R CA -0.095 56.104 56.100 0.165 0.000 1.072 49 R CB 0.296 30.733 30.300 0.229 0.000 0.953 49 R HN 0.143 nan 8.270 nan 0.000 0.419 50 K N 3.135 123.507 120.400 -0.047 0.000 2.262 50 K HA 0.240 4.560 4.320 -0.000 0.000 0.282 50 K C 0.378 176.771 176.600 -0.345 0.000 1.066 50 K CA -0.372 55.781 56.287 -0.223 0.000 0.901 50 K CB 1.011 33.327 32.500 -0.306 0.000 1.089 50 K HN 0.496 nan 8.250 nan 0.000 0.476 51 V N -0.830 118.881 119.914 -0.337 0.000 3.182 51 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 51 V C -0.400 175.491 176.094 -0.339 0.000 1.221 51 V CA -1.032 61.070 62.300 -0.329 0.000 1.060 51 V CB 1.831 33.454 31.823 -0.333 0.000 1.164 51 V HN 0.912 nan 8.190 nan 0.000 0.466 52 C N -0.210 118.976 119.300 -0.191 0.000 3.218 52 C HA 0.616 5.076 4.460 -0.000 0.000 0.420 52 C C -0.682 174.352 174.990 0.074 0.000 0.987 52 C CA -0.859 58.149 59.018 -0.017 0.000 1.196 52 C CB 0.462 28.193 27.740 -0.014 0.000 1.576 52 C HN 1.142 nan 8.230 nan 0.000 0.594 53 R N 2.198 122.806 120.500 0.179 0.000 2.347 53 R HA 0.622 4.962 4.340 -0.000 0.000 0.304 53 R C -0.577 175.753 176.300 0.050 0.000 1.072 53 R CA -0.249 55.925 56.100 0.122 0.000 0.980 53 R CB 1.001 31.376 30.300 0.126 0.000 0.986 53 R HN 0.661 nan 8.270 nan 0.000 0.448 54 V N 4.082 124.006 119.914 0.016 0.000 2.540 54 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 54 V C 0.235 176.320 176.094 -0.014 0.000 1.035 54 V CA -0.935 61.360 62.300 -0.008 0.000 0.873 54 V CB 1.983 33.789 31.823 -0.028 0.000 0.992 54 V HN 0.725 nan 8.190 nan 0.000 0.428 55 R N 4.468 124.963 120.500 -0.009 0.000 2.825 55 R HA 0.382 4.722 4.340 -0.000 0.000 0.261 55 R C -0.638 175.665 176.300 0.005 0.000 1.341 55 R CA -0.618 55.482 56.100 -0.000 0.000 1.353 55 R CB 0.258 30.554 30.300 -0.006 0.000 1.191 55 R HN 0.458 nan 8.270 nan 0.000 0.590 56 L N 1.346 122.571 121.223 0.004 0.000 2.492 56 L HA -0.044 4.296 4.340 -0.000 0.000 0.280 56 L C 2.137 179.025 176.870 0.031 0.000 1.240 56 L CA 0.907 55.748 54.840 0.002 0.000 0.831 56 L CB 0.117 42.160 42.059 -0.027 0.000 1.100 56 L HN 0.569 nan 8.230 nan 0.000 0.505 57 T N -2.575 111.993 114.554 0.022 0.000 3.051 57 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 57 T C 1.272 176.005 174.700 0.054 0.000 1.127 57 T CA 0.767 62.886 62.100 0.031 0.000 1.107 57 T CB -0.264 68.616 68.868 0.020 0.000 0.898 57 T HN 0.499 nan 8.240 nan 0.000 0.517 58 N N 1.879 120.620 118.700 0.067 0.000 2.364 58 N HA 0.027 4.766 4.740 -0.000 0.000 0.183 58 N C 1.699 177.365 175.510 0.260 0.000 1.022 58 N CA 1.214 54.331 53.050 0.112 0.000 0.883 58 N CB -0.350 38.153 38.487 0.026 0.000 0.965 58 N HN 0.755 nan 8.380 nan 0.000 0.438 59 G N -0.477 108.456 108.800 0.221 0.000 2.163 59 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.213 59 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.213 59 G C -0.308 174.653 174.900 0.102 0.000 0.991 59 G CA -0.444 44.746 45.100 0.150 0.000 0.653 59 G HN 0.186 nan 8.290 nan 0.000 0.518 60 F N 0.683 120.612 119.950 -0.035 0.000 2.458 60 F HA 0.714 5.241 4.527 -0.000 0.000 0.330 60 F C 0.204 175.969 175.800 -0.058 0.000 1.082 60 F CA -1.437 56.539 58.000 -0.041 0.000 0.995 60 F CB 1.874 40.846 39.000 -0.047 0.000 1.170 60 F HN -0.104 nan 8.300 nan 0.000 0.478 61 E N 2.011 122.262 120.200 0.085 0.000 2.173 61 E HA 0.430 4.780 4.350 -0.000 0.000 0.249 61 E C -0.705 175.922 176.600 0.046 0.000 0.923 61 E CA -0.419 56.002 56.400 0.035 0.000 0.754 61 E CB 0.971 30.671 29.700 0.000 0.000 1.177 61 E HN 0.389 nan 8.360 nan 0.000 0.430 62 V N -0.557 119.362 119.914 0.007 0.000 3.096 62 V HA 0.707 4.827 4.120 -0.000 0.000 0.319 62 V C 0.183 176.286 176.094 0.015 0.000 1.103 62 V CA -0.799 61.502 62.300 0.002 0.000 1.016 62 V CB 2.107 33.838 31.823 -0.154 0.000 1.090 62 V HN 0.347 nan 8.190 nan 0.000 0.449 63 T N 2.705 117.311 114.554 0.085 0.000 2.795 63 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 63 T C -0.003 174.764 174.700 0.111 0.000 0.980 63 T CA -0.136 62.025 62.100 0.101 0.000 1.012 63 T CB 1.044 69.996 68.868 0.140 0.000 0.936 63 T HN 1.228 nan 8.240 nan 0.000 0.457 64 S N 2.529 118.262 115.700 0.055 0.000 2.536 64 S HA 0.631 5.101 4.470 -0.000 0.000 0.298 64 S C -1.019 173.579 174.600 -0.004 0.000 1.083 64 S CA -0.966 57.273 58.200 0.065 0.000 0.995 64 S CB 1.089 64.317 63.200 0.046 0.000 1.058 64 S HN 0.600 nan 8.310 nan 0.000 0.488 65 Y N 2.202 122.374 120.300 -0.214 0.000 2.301 65 Y HA 0.550 5.100 4.550 -0.001 0.000 0.328 65 Y C -0.390 175.374 175.900 -0.227 0.000 1.242 65 Y CA -1.246 56.677 58.100 -0.295 0.000 1.323 65 Y CB 0.645 38.796 38.460 -0.515 0.000 1.266 65 Y HN 0.591 nan 8.280 nan 0.000 0.527 66 I N 5.661 125.629 120.570 -1.005 0.000 2.460 66 I HA 0.262 4.432 4.170 -0.000 0.000 0.277 66 I C 0.756 176.384 176.117 -0.815 0.000 1.057 66 I CA -0.560 60.292 61.300 -0.747 0.000 1.179 66 I CB 0.003 37.530 38.000 -0.787 0.000 1.329 66 I HN 0.773 nan 8.210 nan 0.000 0.478 67 G N 3.371 111.964 108.800 -0.345 0.000 2.664 67 G HA2 0.474 4.434 3.960 -0.000 0.000 0.242 67 G HA3 0.474 4.434 3.960 -0.000 0.000 0.242 67 G C 0.365 175.353 174.900 0.147 0.000 1.225 67 G CA 0.532 45.675 45.100 0.072 0.000 0.849 67 G HN 1.044 nan 8.290 nan 0.000 0.581 68 G N -0.110 108.801 108.800 0.185 0.000 2.619 68 G HA2 0.023 3.982 3.960 -0.000 0.000 0.686 68 G HA3 0.023 3.982 3.960 -0.000 0.000 0.686 68 G C 0.558 175.409 174.900 -0.081 0.000 1.256 68 G CA 0.373 45.403 45.100 -0.118 0.000 0.826 68 G HN 0.973 nan 8.290 nan 0.000 0.619 69 E N -0.014 120.122 120.200 -0.107 0.000 2.358 69 E HA 0.285 4.634 4.350 -0.000 0.000 0.195 69 E C 1.094 177.695 176.600 0.001 0.000 1.010 69 E CA 1.068 57.441 56.400 -0.046 0.000 0.856 69 E CB 0.559 30.223 29.700 -0.060 0.000 0.795 69 E HN 1.904 nan 8.360 nan 0.000 0.504 70 G N 1.214 110.027 108.800 0.022 0.000 2.755 70 G HA2 0.428 4.388 3.960 -0.000 0.000 0.297 70 G HA3 0.428 4.388 3.960 -0.000 0.000 0.297 70 G C -1.109 173.869 174.900 0.131 0.000 1.441 70 G CA -0.734 44.413 45.100 0.078 0.000 0.964 70 G HN 0.271 nan 8.290 nan 0.000 0.540 71 H N -0.300 118.746 119.070 -0.041 0.000 2.906 71 H HA 0.603 5.159 4.556 -0.001 0.000 0.337 71 H C -1.092 174.224 175.328 -0.020 0.000 1.257 71 H CA -1.403 54.626 56.048 -0.031 0.000 1.192 71 H CB 1.794 31.529 29.762 -0.045 0.000 1.912 71 H HN 0.308 nan 8.280 nan 0.000 0.573 72 N N 0.205 118.872 118.700 -0.054 0.000 2.610 72 N HA 0.255 4.995 4.740 -0.000 0.000 0.307 72 N C -0.998 174.496 175.510 -0.026 0.000 1.813 72 N CA -0.259 52.729 53.050 -0.103 0.000 0.901 72 N CB 0.589 39.053 38.487 -0.038 0.000 1.354 72 N HN 0.323 nan 8.380 nan 0.000 0.491 73 L N 0.811 122.051 121.223 0.029 0.000 2.260 73 L HA 0.357 4.696 4.340 -0.000 0.000 0.289 73 L C 0.808 177.717 176.870 0.066 0.000 1.057 73 L CA -0.278 54.632 54.840 0.117 0.000 0.811 73 L CB 0.951 43.161 42.059 0.252 0.000 1.184 73 L HN 0.203 nan 8.230 nan 0.000 0.429 74 Q N 1.676 121.513 119.800 0.062 0.000 2.846 74 Q HA 0.191 4.530 4.340 -0.000 0.000 0.185 74 Q C 0.671 176.724 176.000 0.087 0.000 1.105 74 Q CA -0.564 55.282 55.803 0.071 0.000 0.724 74 Q CB 0.734 29.522 28.738 0.084 0.000 4.033 74 Q HN 0.539 nan 8.270 nan 0.000 0.373 75 E N 0.014 120.287 120.200 0.121 0.000 2.086 75 E HA -0.082 4.267 4.350 -0.000 0.000 0.190 75 E C 0.661 177.212 176.600 -0.082 0.000 0.975 75 E CA 0.716 57.128 56.400 0.020 0.000 0.813 75 E CB 0.157 29.852 29.700 -0.008 0.000 0.768 75 E HN 0.391 nan 8.360 nan 0.000 0.457 76 H N -0.027 119.054 119.070 0.019 0.000 2.577 76 H HA 0.277 4.833 4.556 -0.000 0.000 0.306 76 H C 1.164 176.503 175.328 0.017 0.000 1.109 76 H CA -0.281 55.777 56.048 0.016 0.000 1.063 76 H CB 0.232 30.000 29.762 0.011 0.000 1.535 76 H HN -0.044 nan 8.280 nan 0.000 0.532 77 S N 0.121 115.885 115.700 0.107 0.000 2.365 77 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 77 S C 0.357 174.994 174.600 0.062 0.000 1.037 77 S CA 1.202 59.450 58.200 0.078 0.000 1.060 77 S CB -0.015 63.225 63.200 0.066 0.000 0.974 77 S HN 0.362 nan 8.310 nan 0.000 0.427 78 V N 1.337 121.278 119.914 0.046 0.000 3.699 78 V HA -0.143 3.977 4.120 -0.000 0.000 0.464 78 V C -0.625 175.486 176.094 0.030 0.000 0.681 78 V CA 0.223 62.544 62.300 0.035 0.000 1.940 78 V CB -1.463 30.386 31.823 0.042 0.000 2.368 78 V HN 0.490 nan 8.190 nan 0.000 0.496 79 I N 4.785 125.368 120.570 0.021 0.000 3.074 79 I HA 0.884 5.054 4.170 -0.000 0.000 0.310 79 I C -0.759 175.365 176.117 0.012 0.000 1.153 79 I CA -1.155 60.157 61.300 0.019 0.000 0.993 79 I CB 1.949 39.961 38.000 0.021 0.000 1.237 79 I HN 0.555 nan 8.210 nan 0.000 0.443 80 L N 5.522 126.754 121.223 0.015 0.000 2.350 80 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 80 L C -1.047 175.835 176.870 0.020 0.000 1.099 80 L CA -0.012 54.836 54.840 0.014 0.000 0.808 80 L CB 0.724 42.793 42.059 0.016 0.000 1.149 80 L HN 0.314 nan 8.230 nan 0.000 0.442 81 I N 5.268 125.850 120.570 0.019 0.000 2.377 81 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 81 I C 0.939 177.104 176.117 0.080 0.000 0.987 81 I CA -0.178 61.151 61.300 0.047 0.000 1.185 81 I CB 1.324 39.324 38.000 -0.000 0.000 1.341 81 I HN 0.805 nan 8.210 nan 0.000 0.455 82 R N 4.092 124.661 120.500 0.116 0.000 2.062 82 R HA 0.255 4.595 4.340 -0.000 0.000 0.218 82 R C 0.299 176.678 176.300 0.133 0.000 1.161 82 R CA 1.006 57.163 56.100 0.095 0.000 0.994 82 R CB 0.397 30.736 30.300 0.064 0.000 0.888 82 R HN 0.897 nan 8.270 nan 0.000 0.442 83 G N -0.629 108.294 108.800 0.206 0.000 3.306 83 G HA2 0.222 4.182 3.960 -0.000 0.000 0.672 83 G HA3 0.222 4.182 3.960 -0.000 0.000 0.672 83 G C -0.596 174.321 174.900 0.027 0.000 1.212 83 G CA -0.539 44.655 45.100 0.157 0.000 1.150 83 G HN 0.644 nan 8.290 nan 0.000 0.509 84 G N 0.902 109.739 108.800 0.061 0.000 2.682 84 G HA2 0.675 4.634 3.960 -0.000 0.000 0.300 84 G HA3 0.675 4.634 3.960 -0.000 0.000 0.300 84 G C -0.482 174.526 174.900 0.181 0.000 1.396 84 G CA -0.415 44.719 45.100 0.057 0.000 1.104 84 G HN 0.870 nan 8.290 nan 0.000 0.587 85 R N 1.481 121.990 120.500 0.015 0.000 2.438 85 R HA 0.508 4.848 4.340 -0.000 0.000 0.287 85 R C -0.598 175.741 176.300 0.065 0.000 1.077 85 R CA -0.389 55.711 56.100 0.000 0.000 1.034 85 R CB 1.049 31.313 30.300 -0.061 0.000 0.993 85 R HN 0.221 nan 8.270 nan 0.000 0.459 86 V N 6.463 126.369 119.914 -0.014 0.000 2.288 86 V HA 0.054 4.174 4.120 -0.000 0.000 0.266 86 V C 1.192 177.227 176.094 -0.097 0.000 1.048 86 V CA -0.450 61.788 62.300 -0.103 0.000 0.842 86 V CB 0.738 32.374 31.823 -0.311 0.000 1.064 86 V HN 0.890 nan 8.190 nan 0.000 0.472 87 K N 3.478 123.837 120.400 -0.069 0.000 2.117 87 K HA -0.257 4.063 4.320 -0.000 0.000 0.215 87 K C 1.468 178.032 176.600 -0.060 0.000 1.053 87 K CA 2.481 58.735 56.287 -0.056 0.000 0.935 87 K CB -0.079 32.394 32.500 -0.047 0.000 0.719 87 K HN 0.678 nan 8.250 nan 0.000 0.460 88 D N -0.371 119.980 120.400 -0.082 0.000 2.144 88 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 88 D C 0.206 176.468 176.300 -0.063 0.000 0.978 88 D CA 0.929 54.887 54.000 -0.070 0.000 0.833 88 D CB 0.053 40.803 40.800 -0.083 0.000 0.961 88 D HN 0.236 nan 8.370 nan 0.000 0.470 89 L N 2.019 123.189 121.223 -0.088 0.000 2.321 89 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 89 L C -2.412 174.438 176.870 -0.033 0.000 1.050 89 L CA -1.848 52.958 54.840 -0.057 0.000 0.893 89 L CB 1.302 43.314 42.059 -0.078 0.000 1.272 89 L HN -0.361 nan 8.230 nan 0.000 0.435 90 P HA 0.112 nan 4.420 nan 0.000 0.263 90 P C 0.891 178.204 177.300 0.021 0.000 1.195 90 P CA 0.632 63.732 63.100 0.000 0.000 0.762 90 P CB 1.117 32.820 31.700 0.005 0.000 0.799 91 G N 1.913 110.729 108.800 0.026 0.000 2.436 91 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.204 91 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.204 91 G C -0.042 174.906 174.900 0.079 0.000 1.026 91 G CA -0.358 44.777 45.100 0.058 0.000 0.658 91 G HN 0.470 nan 8.290 nan 0.000 0.499 92 V N 2.694 122.637 119.914 0.050 0.000 2.364 92 V HA 0.343 4.463 4.120 -0.000 0.000 0.252 92 V C 1.338 177.445 176.094 0.022 0.000 1.075 92 V CA 0.601 62.937 62.300 0.060 0.000 1.033 92 V CB 0.437 32.257 31.823 -0.006 0.000 1.116 92 V HN 0.460 nan 8.190 nan 0.000 0.488 93 R N 2.979 123.497 120.500 0.030 0.000 2.468 93 R HA 0.315 4.655 4.340 -0.000 0.000 0.280 93 R C -0.857 175.123 176.300 -0.534 0.000 0.963 93 R CA 0.057 55.991 56.100 -0.277 0.000 1.083 93 R CB 0.416 30.445 30.300 -0.451 0.000 1.200 93 R HN 0.627 nan 8.270 nan 0.000 0.541 94 Y N -1.418 118.929 120.300 0.079 0.000 2.562 94 Y HA 0.410 4.960 4.550 -0.001 0.000 0.345 94 Y C -0.238 175.735 175.900 0.122 0.000 1.045 94 Y CA -1.403 56.770 58.100 0.122 0.000 1.028 94 Y CB 1.219 39.716 38.460 0.061 0.000 1.297 94 Y HN -0.090 nan 8.280 nan 0.000 0.463 95 H N -0.778 118.403 119.070 0.185 0.000 2.524 95 H HA 0.469 5.025 4.556 -0.000 0.000 0.353 95 H C -0.518 174.860 175.328 0.083 0.000 1.136 95 H CA -0.868 55.260 56.048 0.134 0.000 1.193 95 H CB 2.055 31.872 29.762 0.091 0.000 1.558 95 H HN 0.601 nan 8.280 nan 0.000 0.515 96 T N 1.960 116.583 114.554 0.115 0.000 2.897 96 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 96 T C -0.356 174.374 174.700 0.050 0.000 1.004 96 T CA -0.649 61.481 62.100 0.051 0.000 1.106 96 T CB 0.096 68.953 68.868 -0.019 0.000 0.949 96 T HN 0.286 nan 8.240 nan 0.000 0.520 97 V N 7.774 127.710 119.914 0.037 0.000 2.372 97 V HA 0.340 4.459 4.120 -0.000 0.000 0.261 97 V C 0.861 176.969 176.094 0.024 0.000 1.055 97 V CA -0.504 61.809 62.300 0.021 0.000 0.930 97 V CB 0.205 32.038 31.823 0.017 0.000 1.031 97 V HN 0.787 nan 8.190 nan 0.000 0.479 98 R N 3.380 123.898 120.500 0.030 0.000 2.390 98 R HA 0.536 4.876 4.340 -0.000 0.000 0.291 98 R C 1.219 177.550 176.300 0.051 0.000 1.070 98 R CA 0.423 56.558 56.100 0.058 0.000 1.014 98 R CB 0.891 31.261 30.300 0.115 0.000 1.007 98 R HN 1.007 nan 8.270 nan 0.000 0.466 99 G N 0.436 109.265 108.800 0.050 0.000 2.184 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.206 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.206 99 G C -0.175 174.743 174.900 0.029 0.000 0.995 99 G CA -0.130 44.994 45.100 0.041 0.000 0.651 99 G HN 0.837 nan 8.290 nan 0.000 0.511 100 A N -0.035 122.802 122.820 0.028 0.000 2.355 100 A HA 0.967 5.286 4.320 -0.000 0.000 0.324 100 A C 1.045 178.643 177.584 0.024 0.000 1.117 100 A CA 0.252 52.303 52.037 0.023 0.000 0.785 100 A CB 1.133 20.144 19.000 0.019 0.000 1.254 100 A HN 1.419 nan 8.150 nan 0.000 0.453 101 L N -0.251 120.985 121.223 0.022 0.000 6.780 101 L HA -0.379 3.961 4.340 -0.000 0.000 0.053 101 L C 1.042 177.927 176.870 0.026 0.000 1.778 101 L CA 1.389 56.242 54.840 0.023 0.000 1.657 101 L CB -0.906 41.167 42.059 0.024 0.000 2.738 101 L HN 0.861 nan 8.230 nan 0.000 1.065 102 D N -0.599 119.819 120.400 0.030 0.000 2.269 102 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 102 D C 0.894 177.217 176.300 0.038 0.000 0.963 102 D CA 1.016 55.036 54.000 0.033 0.000 0.864 102 D CB -0.137 40.686 40.800 0.039 0.000 0.936 102 D HN 0.396 nan 8.370 nan 0.000 0.505 103 C N 2.354 121.679 119.300 0.042 0.000 2.663 103 C HA 0.181 4.640 4.460 -0.000 0.000 0.379 103 C C 0.480 175.500 174.990 0.050 0.000 1.255 103 C CA -0.496 58.553 59.018 0.052 0.000 1.503 103 C CB -2.156 25.612 27.740 0.047 0.000 2.187 103 C HN 0.072 nan 8.230 nan 0.000 0.580 104 S N 4.405 120.135 115.700 0.050 0.000 2.562 104 S HA 0.410 4.880 4.470 -0.000 0.000 0.281 104 S C 0.803 175.438 174.600 0.057 0.000 1.333 104 S CA 0.046 58.272 58.200 0.044 0.000 1.052 104 S CB 0.948 64.167 63.200 0.031 0.000 0.884 104 S HN 1.048 nan 8.310 nan 0.000 0.506 105 G N 1.359 110.192 108.800 0.056 0.000 2.544 105 G HA2 0.335 4.295 3.960 -0.000 0.000 0.242 105 G HA3 0.335 4.295 3.960 -0.000 0.000 0.242 105 G C -0.028 174.910 174.900 0.063 0.000 1.247 105 G CA -0.657 44.488 45.100 0.076 0.000 0.840 105 G HN 0.624 nan 8.290 nan 0.000 0.578 106 V N 2.195 122.153 119.914 0.074 0.000 2.814 106 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 106 V C 0.611 176.703 176.094 -0.003 0.000 1.089 106 V CA 0.180 62.485 62.300 0.009 0.000 1.212 106 V CB 0.521 32.290 31.823 -0.089 0.000 0.912 106 V HN 0.528 nan 8.190 nan 0.000 0.497 107 K N 3.150 123.541 120.400 -0.015 0.000 2.205 107 K HA 0.228 4.548 4.320 -0.000 0.000 0.279 107 K C 0.290 176.876 176.600 -0.024 0.000 1.027 107 K CA -0.195 56.085 56.287 -0.013 0.000 0.932 107 K CB 0.716 33.209 32.500 -0.011 0.000 1.032 107 K HN 0.829 nan 8.250 nan 0.000 0.466 108 D N 0.991 121.381 120.400 -0.016 0.000 2.981 108 D HA -0.170 4.470 4.640 -0.000 0.000 0.223 108 D C -0.256 176.029 176.300 -0.025 0.000 1.151 108 D CA 0.648 54.637 54.000 -0.018 0.000 0.827 108 D CB -0.255 40.533 40.800 -0.020 0.000 1.101 108 D HN 0.324 nan 8.370 nan 0.000 0.426 109 R N 1.236 121.722 120.500 -0.024 0.000 2.309 109 R HA 0.059 4.399 4.340 -0.000 0.000 0.331 109 R C 1.422 177.721 176.300 -0.002 0.000 1.116 109 R CA -0.026 56.057 56.100 -0.028 0.000 0.970 109 R CB 0.549 30.836 30.300 -0.022 0.000 1.024 109 R HN 0.077 nan 8.270 nan 0.000 0.472 110 K N 2.052 122.449 120.400 -0.005 0.000 2.400 110 K HA -0.024 4.295 4.320 -0.000 0.000 0.194 110 K C 1.121 177.729 176.600 0.014 0.000 1.033 110 K CA 0.510 56.800 56.287 0.005 0.000 1.021 110 K CB 0.519 33.019 32.500 0.000 0.000 0.808 110 K HN 0.631 nan 8.250 nan 0.000 0.505 111 Q N 0.376 120.187 119.800 0.018 0.000 2.931 111 Q HA 0.444 4.783 4.340 -0.000 0.000 0.198 111 Q C 0.083 176.120 176.000 0.061 0.000 1.137 111 Q CA -0.472 55.352 55.803 0.035 0.000 0.590 111 Q CB -0.198 28.559 28.738 0.033 0.000 4.856 111 Q HN -0.049 nan 8.270 nan 0.000 0.348 112 A N 0.754 123.628 122.820 0.090 0.000 2.701 112 A HA -0.042 4.278 4.320 -0.000 0.000 0.290 112 A C 0.606 178.281 177.584 0.152 0.000 1.534 112 A CA 0.157 52.261 52.037 0.111 0.000 1.137 112 A CB -0.697 18.382 19.000 0.132 0.000 1.032 112 A HN 0.560 nan 8.150 nan 0.000 0.580 113 R N 1.255 121.815 120.500 0.099 0.000 2.240 113 R HA -0.039 4.301 4.340 -0.000 0.000 0.203 113 R C 2.404 178.752 176.300 0.080 0.000 1.011 113 R CA 0.939 57.099 56.100 0.100 0.000 1.007 113 R CB -0.046 30.291 30.300 0.062 0.000 0.911 113 R HN 0.707 nan 8.270 nan 0.000 0.468 114 S N 0.837 116.567 115.700 0.051 0.000 2.359 114 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 114 S C 0.658 175.255 174.600 -0.005 0.000 1.035 114 S CA 1.284 59.494 58.200 0.017 0.000 1.018 114 S CB 0.145 63.346 63.200 0.002 0.000 0.876 114 S HN 0.160 nan 8.310 nan 0.000 0.448 115 K N -0.824 119.560 120.400 -0.026 0.000 2.090 115 K HA 0.328 4.648 4.320 -0.000 0.000 0.249 115 K C -0.136 176.426 176.600 -0.063 0.000 0.995 115 K CA -0.265 55.911 56.287 -0.185 0.000 0.914 115 K CB 0.295 32.543 32.500 -0.420 0.000 1.057 115 K HN 0.284 nan 8.250 nan 0.000 0.462 116 Y N -0.830 119.483 120.300 0.023 0.000 4.916 116 Y HA -0.245 4.305 4.550 -0.001 0.000 0.247 116 Y C 0.786 176.696 175.900 0.017 0.000 0.962 116 Y CA 1.052 59.164 58.100 0.020 0.000 1.933 116 Y CB -2.380 36.092 38.460 0.020 0.000 1.451 116 Y HN 1.017 nan 8.280 nan 0.000 0.539 117 G N 0.437 109.303 108.800 0.110 0.000 2.220 117 G HA2 0.002 3.961 3.960 -0.000 0.000 0.248 117 G HA3 0.002 3.961 3.960 -0.000 0.000 0.248 117 G C -0.549 174.402 174.900 0.084 0.000 0.791 117 G CA 0.283 45.428 45.100 0.075 0.000 1.197 117 G HN 0.847 nan 8.290 nan 0.000 0.336 118 V N 3.109 123.072 119.914 0.081 0.000 2.482 118 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 118 V C 0.583 176.703 176.094 0.044 0.000 1.026 118 V CA -1.243 61.094 62.300 0.063 0.000 0.856 118 V CB 1.752 33.615 31.823 0.068 0.000 1.001 118 V HN 0.642 nan 8.190 nan 0.000 0.424 119 K N 3.121 123.540 120.400 0.032 0.000 2.436 119 K HA 0.206 4.526 4.320 -0.000 0.000 0.275 119 K C 0.443 177.056 176.600 0.021 0.000 0.999 119 K CA -0.279 56.023 56.287 0.024 0.000 0.980 119 K CB 0.980 33.491 32.500 0.019 0.000 0.919 119 K HN 0.565 nan 8.250 nan 0.000 0.484 120 R N 3.731 124.243 120.500 0.019 0.000 2.404 120 R HA 0.055 4.395 4.340 -0.000 0.000 0.315 120 R C -2.092 174.215 176.300 0.012 0.000 1.032 120 R CA -1.196 54.914 56.100 0.016 0.000 0.992 120 R CB 0.074 30.383 30.300 0.015 0.000 0.959 120 R HN 0.343 nan 8.270 nan 0.000 0.428 121 P HA -0.017 nan 4.420 nan 0.000 0.269 121 P C -0.544 176.760 177.300 0.007 0.000 1.217 121 P CA -0.040 63.064 63.100 0.008 0.000 0.783 121 P CB 0.572 32.276 31.700 0.006 0.000 0.898 122 K N 0.000 120.403 120.400 0.005 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 0.005 0.000 0.838 122 K CB 0.000 32.502 32.500 0.004 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543