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 3fhz_1_F DATA FIRST_RESID 16 DATA SEQUENCE ANRAGRQARI VAILSSAQVR SQNELAALLA AEGIEVTQAT LSRDLEELGA DATA SEQUENCE VKLRGADGGT GIYVVPEDGS PVRGVSGGTD RMARLLGELL VSTDDSGNLA DATA SEQUENCE VLRTPPGAAH YLASAIDRAA LPQVVGTIAG DDTILVVARE PTTGAQLAGM DATA SEQUENCE FENLR 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.582 177.584 -0.003 0.000 1.274 16 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 16 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 17 N N -0.145 118.552 118.700 -0.004 0.000 2.364 17 N HA -0.125 4.615 4.740 -0.001 0.000 0.183 17 N C 1.473 176.980 175.510 -0.006 0.000 1.022 17 N CA 1.823 54.870 53.050 -0.005 0.000 0.883 17 N CB -0.155 38.329 38.487 -0.005 0.000 0.965 17 N HN 0.543 nan 8.380 nan 0.000 0.438 18 R N -0.325 120.172 120.500 -0.006 0.000 2.139 18 R HA -0.067 4.272 4.340 -0.001 0.000 0.243 18 R C 1.309 177.605 176.300 -0.007 0.000 1.145 18 R CA 1.385 57.481 56.100 -0.007 0.000 0.976 18 R CB -0.297 29.999 30.300 -0.006 0.000 0.866 18 R HN 0.374 nan 8.270 nan 0.000 0.449 19 A N -0.999 121.818 122.820 -0.005 0.000 2.178 19 A HA 0.118 4.437 4.320 -0.001 0.000 0.211 19 A C 1.857 179.438 177.584 -0.005 0.000 1.157 19 A CA 0.871 52.905 52.037 -0.004 0.000 0.780 19 A CB 0.117 19.115 19.000 -0.003 0.000 0.828 19 A HN 0.455 nan 8.150 nan 0.000 0.476 20 G N -0.722 108.075 108.800 -0.005 0.000 2.662 20 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.212 20 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.212 20 G C 1.546 176.442 174.900 -0.007 0.000 1.141 20 G CA 0.544 45.641 45.100 -0.005 0.000 0.797 20 G HN 0.483 nan 8.290 nan 0.000 0.531 21 R N 0.290 120.785 120.500 -0.009 0.000 2.073 21 R HA -0.015 4.325 4.340 -0.001 0.000 0.229 21 R C 2.510 178.803 176.300 -0.013 0.000 1.120 21 R CA 1.360 57.453 56.100 -0.011 0.000 0.967 21 R CB -0.224 30.067 30.300 -0.014 0.000 0.862 21 R HN 0.356 nan 8.270 nan 0.000 0.436 22 Q N -0.302 119.491 119.800 -0.012 0.000 2.170 22 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 22 Q C 2.044 178.039 176.000 -0.008 0.000 0.976 22 Q CA 1.448 57.243 55.803 -0.012 0.000 0.858 22 Q CB -0.081 28.651 28.738 -0.010 0.000 0.907 22 Q HN 0.421 nan 8.270 nan 0.000 0.433 23 A N 0.918 123.735 122.820 -0.006 0.000 2.015 23 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 23 A C 2.040 179.622 177.584 -0.004 0.000 1.163 23 A CA 1.250 53.285 52.037 -0.004 0.000 0.646 23 A CB -0.198 18.800 19.000 -0.003 0.000 0.806 23 A HN 0.062 nan 8.150 nan 0.000 0.448 24 R N -0.311 120.185 120.500 -0.007 0.000 2.210 24 R HA 0.263 4.602 4.340 -0.001 0.000 0.203 24 R C 1.630 177.925 176.300 -0.009 0.000 1.010 24 R CA 0.686 56.782 56.100 -0.007 0.000 1.008 24 R CB -0.508 29.788 30.300 -0.008 0.000 0.923 24 R HN 0.570 nan 8.270 nan 0.000 0.469 25 I N -0.500 120.062 120.570 -0.013 0.000 2.233 25 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 25 I C 1.697 177.809 176.117 -0.008 0.000 1.093 25 I CA 0.902 62.192 61.300 -0.018 0.000 1.380 25 I CB -0.132 37.851 38.000 -0.028 0.000 1.067 25 I HN -0.059 nan 8.210 nan 0.000 0.413 26 V N 1.312 121.225 119.914 -0.003 0.000 2.282 26 V HA -0.358 3.761 4.120 -0.001 0.000 0.249 26 V C 2.716 178.814 176.094 0.007 0.000 1.057 26 V CA 2.194 64.497 62.300 0.005 0.000 1.032 26 V CB -1.161 30.665 31.823 0.005 0.000 0.645 26 V HN 0.515 nan 8.190 nan 0.000 0.447 27 A N -0.217 122.605 122.820 0.003 0.000 1.898 27 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 27 A C 2.190 179.778 177.584 0.005 0.000 1.181 27 A CA 1.866 53.906 52.037 0.004 0.000 0.620 27 A CB -0.538 18.463 19.000 0.002 0.000 0.819 27 A HN 0.501 nan 8.150 nan 0.000 0.442 28 I N -0.165 120.407 120.570 0.002 0.000 2.151 28 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 28 I C 2.395 178.518 176.117 0.011 0.000 1.080 28 I CA 1.350 62.652 61.300 0.003 0.000 1.339 28 I CB -0.417 37.580 38.000 -0.004 0.000 1.039 28 I HN 0.311 nan 8.210 nan 0.000 0.409 29 L N 0.425 121.657 121.223 0.016 0.000 2.046 29 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 29 L C 2.435 179.323 176.870 0.030 0.000 1.077 29 L CA 1.577 56.436 54.840 0.032 0.000 0.747 29 L CB -0.676 41.410 42.059 0.044 0.000 0.896 29 L HN 0.357 nan 8.230 nan 0.000 0.432 30 S N -1.424 114.289 115.700 0.021 0.000 2.803 30 S HA 0.005 4.474 4.470 -0.001 0.000 0.226 30 S C 0.919 175.528 174.600 0.014 0.000 0.962 30 S CA 0.365 58.575 58.200 0.018 0.000 0.968 30 S CB -0.258 62.951 63.200 0.014 0.000 0.786 30 S HN 0.490 nan 8.310 nan 0.000 0.527 31 S N -1.497 114.212 115.700 0.015 0.000 2.967 31 S HA 0.660 5.129 4.470 -0.001 0.000 0.236 31 S C -0.268 174.340 174.600 0.014 0.000 0.804 31 S CA -0.165 58.042 58.200 0.012 0.000 1.223 31 S CB -0.109 63.097 63.200 0.009 0.000 1.268 31 S HN 1.065 nan 8.310 nan 0.000 0.573 32 A N 1.101 123.932 122.820 0.019 0.000 2.540 32 A HA 0.651 4.970 4.320 -0.001 0.000 0.297 32 A C -0.909 176.694 177.584 0.031 0.000 1.056 32 A CA -0.584 51.466 52.037 0.021 0.000 0.700 32 A CB 1.098 20.110 19.000 0.019 0.000 1.280 32 A HN 0.235 nan 8.150 nan 0.000 0.398 33 Q N 1.744 121.562 119.800 0.029 0.000 2.815 33 Q HA 0.236 4.575 4.340 -0.001 0.000 0.235 33 Q C -0.455 175.576 176.000 0.052 0.000 1.354 33 Q CA -0.132 55.692 55.803 0.036 0.000 0.953 33 Q CB 0.258 29.010 28.738 0.024 0.000 1.613 33 Q HN 0.506 nan 8.270 nan 0.000 0.572 34 V N 3.366 123.327 119.914 0.079 0.000 2.403 34 V HA -0.020 4.099 4.120 -0.001 0.000 0.265 34 V C 1.475 177.672 176.094 0.172 0.000 1.034 34 V CA 0.300 62.666 62.300 0.110 0.000 1.036 34 V CB 0.301 32.193 31.823 0.114 0.000 1.032 34 V HN 0.674 nan 8.190 nan 0.000 0.478 35 R N 2.643 123.216 120.500 0.122 0.000 2.061 35 R HA -0.005 4.334 4.340 -0.001 0.000 0.230 35 R C 0.966 177.386 176.300 0.200 0.000 1.140 35 R CA 1.516 57.685 56.100 0.114 0.000 0.940 35 R CB 0.084 30.423 30.300 0.065 0.000 0.839 35 R HN 0.784 nan 8.270 nan 0.000 0.429 36 S N -1.557 114.253 115.700 0.183 0.000 2.697 36 S HA 0.237 4.707 4.470 -0.001 0.000 0.289 36 S C 0.511 175.154 174.600 0.072 0.000 1.149 36 S CA -0.954 57.368 58.200 0.204 0.000 0.850 36 S CB 2.082 65.349 63.200 0.111 0.000 1.151 36 S HN 0.078 nan 8.310 nan 0.000 0.491 37 Q N 0.341 120.146 119.800 0.009 0.000 2.172 37 Q HA -0.036 4.303 4.340 -0.001 0.000 0.200 37 Q C 1.360 177.325 176.000 -0.058 0.000 0.964 37 Q CA 1.081 56.817 55.803 -0.110 0.000 0.855 37 Q CB -0.288 28.388 28.738 -0.104 0.000 0.918 37 Q HN 0.586 nan 8.270 nan 0.000 0.444 38 N N 1.418 120.108 118.700 -0.016 0.000 2.043 38 N HA -0.180 4.559 4.740 -0.001 0.000 0.193 38 N C 1.294 176.797 175.510 -0.012 0.000 1.037 38 N CA 1.345 54.389 53.050 -0.011 0.000 0.851 38 N CB -0.196 38.293 38.487 0.004 0.000 1.027 38 N HN 0.377 nan 8.380 nan 0.000 0.422 39 E N 0.079 120.278 120.200 -0.002 0.000 2.409 39 E HA -0.099 4.250 4.350 -0.001 0.000 0.198 39 E C 1.447 178.039 176.600 -0.014 0.000 1.024 39 E CA 0.145 56.545 56.400 0.000 0.000 0.861 39 E CB 0.023 29.734 29.700 0.017 0.000 0.788 39 E HN 0.146 nan 8.360 nan 0.000 0.521 40 L N 0.195 121.395 121.223 -0.038 0.000 2.307 40 L HA 0.152 4.492 4.340 -0.001 0.000 0.211 40 L C 2.046 178.886 176.870 -0.049 0.000 1.099 40 L CA 1.078 55.883 54.840 -0.059 0.000 0.816 40 L CB -0.236 41.749 42.059 -0.124 0.000 0.952 40 L HN -0.014 nan 8.230 nan 0.000 0.455 41 A N -0.381 122.414 122.820 -0.042 0.000 1.930 41 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 41 A C 2.413 179.984 177.584 -0.022 0.000 1.175 41 A CA 1.438 53.455 52.037 -0.032 0.000 0.627 41 A CB -0.862 18.122 19.000 -0.027 0.000 0.815 41 A HN 0.494 nan 8.150 nan 0.000 0.443 42 A N -0.003 122.807 122.820 -0.017 0.000 1.855 42 A HA -0.007 4.313 4.320 -0.001 0.000 0.215 42 A C 2.083 179.661 177.584 -0.010 0.000 1.191 42 A CA 1.373 53.403 52.037 -0.011 0.000 0.613 42 A CB -0.684 18.313 19.000 -0.006 0.000 0.829 42 A HN 0.446 nan 8.150 nan 0.000 0.442 43 L N -0.656 120.560 121.223 -0.012 0.000 2.187 43 L HA -0.187 4.152 4.340 -0.001 0.000 0.213 43 L C 2.378 179.240 176.870 -0.012 0.000 1.100 43 L CA 0.846 55.680 54.840 -0.010 0.000 0.765 43 L CB -0.462 41.591 42.059 -0.010 0.000 0.904 43 L HN 0.392 nan 8.230 nan 0.000 0.437 44 L N -1.269 119.943 121.223 -0.017 0.000 2.168 44 L HA -0.001 4.339 4.340 -0.001 0.000 0.203 44 L C 2.843 179.705 176.870 -0.013 0.000 1.078 44 L CA 0.695 55.525 54.840 -0.017 0.000 0.780 44 L CB -0.603 41.442 42.059 -0.023 0.000 0.939 44 L HN 0.146 nan 8.230 nan 0.000 0.451 45 A N 0.730 123.542 122.820 -0.013 0.000 1.849 45 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 45 A C 2.317 179.896 177.584 -0.007 0.000 1.202 45 A CA 2.082 54.113 52.037 -0.010 0.000 0.629 45 A CB -1.009 17.985 19.000 -0.009 0.000 0.834 45 A HN 0.373 nan 8.150 nan 0.000 0.447 46 A N -1.240 121.576 122.820 -0.006 0.000 2.248 46 A HA 0.005 4.324 4.320 -0.001 0.000 0.210 46 A C 1.679 179.260 177.584 -0.005 0.000 1.174 46 A CA 1.420 53.454 52.037 -0.005 0.000 0.750 46 A CB -0.449 18.549 19.000 -0.004 0.000 0.780 46 A HN 0.698 nan 8.150 nan 0.000 0.478 47 E N -2.022 118.174 120.200 -0.006 0.000 2.498 47 E HA 0.325 4.674 4.350 -0.001 0.000 0.203 47 E C 1.218 177.814 176.600 -0.006 0.000 1.013 47 E CA 0.531 56.928 56.400 -0.006 0.000 0.927 47 E CB 0.159 29.855 29.700 -0.007 0.000 1.012 47 E HN 0.566 nan 8.360 nan 0.000 0.482 48 G N 1.141 109.937 108.800 -0.006 0.000 2.784 48 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.204 48 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.204 48 G C 0.119 175.015 174.900 -0.007 0.000 1.300 48 G CA -0.026 45.070 45.100 -0.006 0.000 0.863 48 G HN 0.151 nan 8.290 nan 0.000 0.541 49 I N 2.328 122.893 120.570 -0.009 0.000 2.556 49 I HA 0.497 4.667 4.170 -0.001 0.000 0.284 49 I C 0.259 176.368 176.117 -0.012 0.000 1.114 49 I CA 0.034 61.328 61.300 -0.010 0.000 1.418 49 I CB 1.069 39.062 38.000 -0.012 0.000 1.394 49 I HN 0.337 nan 8.210 nan 0.000 0.552 50 E N 6.698 126.891 120.200 -0.012 0.000 2.246 50 E HA 0.614 4.963 4.350 -0.001 0.000 0.266 50 E C -1.384 175.207 176.600 -0.014 0.000 0.880 50 E CA -0.381 56.011 56.400 -0.012 0.000 0.762 50 E CB 2.410 32.104 29.700 -0.010 0.000 1.180 50 E HN 0.487 nan 8.360 nan 0.000 0.416 51 V N 0.337 120.241 119.914 -0.017 0.000 3.103 51 V HA 0.730 4.849 4.120 -0.001 0.000 0.311 51 V C -0.143 175.940 176.094 -0.019 0.000 1.322 51 V CA -0.705 61.584 62.300 -0.018 0.000 1.063 51 V CB 1.265 33.075 31.823 -0.022 0.000 1.090 51 V HN 0.706 nan 8.190 nan 0.000 0.462 52 T N -2.329 112.213 114.554 -0.019 0.000 2.940 52 T HA 0.366 4.715 4.350 -0.001 0.000 0.288 52 T C 0.750 175.435 174.700 -0.024 0.000 1.033 52 T CA 0.073 62.162 62.100 -0.018 0.000 1.033 52 T CB 1.847 70.708 68.868 -0.013 0.000 1.079 52 T HN 0.981 nan 8.240 nan 0.000 0.496 53 Q N 1.195 120.982 119.800 -0.022 0.000 2.096 53 Q HA -0.254 4.085 4.340 -0.001 0.000 0.208 53 Q C 2.256 178.240 176.000 -0.026 0.000 0.993 53 Q CA 2.640 58.426 55.803 -0.027 0.000 0.862 53 Q CB -1.075 27.653 28.738 -0.017 0.000 0.915 53 Q HN 0.949 nan 8.270 nan 0.000 0.416 54 A N 0.394 123.205 122.820 -0.016 0.000 1.903 54 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 54 A C 2.328 179.902 177.584 -0.016 0.000 1.191 54 A CA 3.115 55.144 52.037 -0.012 0.000 0.638 54 A CB -1.313 17.682 19.000 -0.008 0.000 0.823 54 A HN 0.739 nan 8.150 nan 0.000 0.451 55 T N -2.188 112.354 114.554 -0.020 0.000 2.942 55 T HA 0.045 4.395 4.350 -0.001 0.000 0.265 55 T C 1.853 176.534 174.700 -0.031 0.000 1.062 55 T CA 1.162 63.249 62.100 -0.021 0.000 1.139 55 T CB -0.499 68.358 68.868 -0.019 0.000 0.883 55 T HN 0.290 nan 8.240 nan 0.000 0.468 56 L N 1.399 122.595 121.223 -0.045 0.000 2.046 56 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 56 L C 3.201 180.026 176.870 -0.075 0.000 1.077 56 L CA 1.500 56.298 54.840 -0.070 0.000 0.747 56 L CB -0.824 41.177 42.059 -0.096 0.000 0.896 56 L HN 0.404 nan 8.230 nan 0.000 0.432 57 S N -0.070 115.596 115.700 -0.057 0.000 2.407 57 S HA -0.239 4.230 4.470 -0.001 0.000 0.235 57 S C 2.069 176.660 174.600 -0.015 0.000 1.036 57 S CA 1.533 59.713 58.200 -0.032 0.000 1.013 57 S CB -0.098 63.097 63.200 -0.008 0.000 0.820 57 S HN 0.374 nan 8.310 nan 0.000 0.476 58 R N 0.209 120.699 120.500 -0.018 0.000 2.075 58 R HA 0.056 4.395 4.340 -0.001 0.000 0.226 58 R C 1.983 178.277 176.300 -0.011 0.000 1.114 58 R CA 1.553 57.648 56.100 -0.009 0.000 0.972 58 R CB -0.387 29.907 30.300 -0.009 0.000 0.869 58 R HN 0.415 nan 8.270 nan 0.000 0.437 59 D N 0.843 121.230 120.400 -0.023 0.000 2.078 59 D HA -0.135 4.504 4.640 -0.001 0.000 0.193 59 D C 1.850 178.139 176.300 -0.017 0.000 0.990 59 D CA 1.138 55.124 54.000 -0.022 0.000 0.827 59 D CB -0.209 40.571 40.800 -0.034 0.000 0.975 59 D HN 0.058 nan 8.370 nan 0.000 0.451 60 L N 0.504 121.708 121.223 -0.031 0.000 2.043 60 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 60 L C 2.407 179.294 176.870 0.028 0.000 1.075 60 L CA 1.273 56.109 54.840 -0.007 0.000 0.752 60 L CB -0.614 41.424 42.059 -0.035 0.000 0.891 60 L HN 0.043 nan 8.230 nan 0.000 0.432 61 E N 1.488 121.702 120.200 0.022 0.000 2.048 61 E HA -0.305 4.045 4.350 -0.001 0.000 0.202 61 E C 1.929 178.542 176.600 0.022 0.000 1.021 61 E CA 2.254 58.671 56.400 0.027 0.000 0.825 61 E CB -0.188 29.523 29.700 0.018 0.000 0.756 61 E HN 0.680 nan 8.360 nan 0.000 0.454 62 E N -0.570 119.637 120.200 0.013 0.000 2.478 62 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 62 E C 1.733 178.340 176.600 0.012 0.000 1.045 62 E CA 0.253 56.659 56.400 0.011 0.000 0.868 62 E CB -0.076 29.627 29.700 0.006 0.000 0.885 62 E HN 0.298 nan 8.360 nan 0.000 0.505 63 L N 0.586 121.817 121.223 0.013 0.000 2.558 63 L HA 0.295 4.634 4.340 -0.001 0.000 0.225 63 L C 1.519 178.402 176.870 0.023 0.000 1.128 63 L CA 1.537 56.385 54.840 0.014 0.000 0.868 63 L CB 0.050 42.115 42.059 0.010 0.000 1.006 63 L HN 0.411 nan 8.230 nan 0.000 0.454 64 G N -1.286 107.531 108.800 0.028 0.000 2.234 64 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 64 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 64 G C 0.750 175.677 174.900 0.045 0.000 0.987 64 G CA 0.389 45.508 45.100 0.031 0.000 0.625 64 G HN 0.835 nan 8.290 nan 0.000 0.532 65 A N -0.357 122.500 122.820 0.061 0.000 2.555 65 A HA 0.598 4.917 4.320 -0.001 0.000 0.233 65 A C 0.865 178.521 177.584 0.121 0.000 1.060 65 A CA 1.172 53.268 52.037 0.099 0.000 0.759 65 A CB 0.347 19.424 19.000 0.129 0.000 0.995 65 A HN 2.065 nan 8.150 nan 0.000 0.506 66 V N -0.960 119.015 119.914 0.102 0.000 3.181 66 V HA 0.672 4.792 4.120 -0.001 0.000 0.308 66 V C -0.307 175.725 176.094 -0.103 0.000 1.214 66 V CA -1.104 61.213 62.300 0.029 0.000 1.053 66 V CB 1.914 33.735 31.823 -0.003 0.000 1.069 66 V HN 0.833 nan 8.190 nan 0.000 0.441 67 K N 1.844 122.091 120.400 -0.255 0.000 2.290 67 K HA 0.582 4.901 4.320 -0.001 0.000 0.250 67 K C -0.825 175.643 176.600 -0.221 0.000 1.092 67 K CA -0.441 55.580 56.287 -0.444 0.000 1.006 67 K CB 0.165 32.281 32.500 -0.640 0.000 1.549 67 K HN 0.694 nan 8.250 nan 0.000 0.436 68 L N 3.746 124.881 121.223 -0.146 0.000 2.439 68 L HA 0.525 4.864 4.340 -0.001 0.000 0.259 68 L C 0.392 177.215 176.870 -0.078 0.000 1.129 68 L CA -0.607 54.182 54.840 -0.085 0.000 0.803 68 L CB 0.935 42.965 42.059 -0.049 0.000 1.161 68 L HN 0.607 nan 8.230 nan 0.000 0.462 69 R N -0.114 120.354 120.500 -0.053 0.000 2.690 69 R HA 0.547 4.887 4.340 -0.001 0.000 0.269 69 R C -0.468 175.815 176.300 -0.028 0.000 1.037 69 R CA -0.747 55.328 56.100 -0.042 0.000 0.877 69 R CB 0.837 31.109 30.300 -0.047 0.000 1.255 69 R HN 0.593 nan 8.270 nan 0.000 0.467 70 G N -0.032 108.755 108.800 -0.022 0.000 2.631 70 G HA2 0.313 4.272 3.960 -0.001 0.000 0.271 70 G HA3 0.313 4.272 3.960 -0.001 0.000 0.271 70 G C 0.859 175.750 174.900 -0.015 0.000 1.302 70 G CA -0.165 44.926 45.100 -0.016 0.000 1.002 70 G HN 0.751 nan 8.290 nan 0.000 0.519 71 A N -1.413 121.400 122.820 -0.012 0.000 1.969 71 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 71 A C 1.528 179.106 177.584 -0.010 0.000 1.169 71 A CA 1.990 54.021 52.037 -0.010 0.000 0.635 71 A CB 0.028 19.023 19.000 -0.008 0.000 0.810 71 A HN 0.445 nan 8.150 nan 0.000 0.445 72 D N -1.864 118.530 120.400 -0.010 0.000 2.760 72 D HA 0.247 4.887 4.640 -0.001 0.000 0.314 72 D C 0.724 177.019 176.300 -0.010 0.000 1.464 72 D CA 0.481 54.475 54.000 -0.009 0.000 0.797 72 D CB -0.025 40.771 40.800 -0.007 0.000 1.149 72 D HN 0.175 nan 8.370 nan 0.000 0.455 73 G N -0.176 108.616 108.800 -0.013 0.000 3.496 73 G HA2 0.459 4.418 3.960 -0.001 0.000 0.273 73 G HA3 0.459 4.418 3.960 -0.001 0.000 0.273 73 G C 1.091 175.982 174.900 -0.015 0.000 1.279 73 G CA 0.171 45.263 45.100 -0.013 0.000 1.041 73 G HN 0.444 nan 8.290 nan 0.000 0.539 74 G N 0.653 109.445 108.800 -0.014 0.000 2.611 74 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.301 74 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.301 74 G C 1.325 176.212 174.900 -0.020 0.000 1.233 74 G CA 0.904 45.996 45.100 -0.013 0.000 0.993 74 G HN 0.398 nan 8.290 nan 0.000 0.553 75 T N 1.211 115.754 114.554 -0.019 0.000 2.614 75 T HA 0.355 4.704 4.350 -0.001 0.000 0.263 75 T C 1.492 176.161 174.700 -0.051 0.000 1.055 75 T CA 2.945 65.029 62.100 -0.026 0.000 1.162 75 T CB -0.952 67.908 68.868 -0.013 0.000 0.863 75 T HN 2.503 nan 8.240 nan 0.000 0.414 76 G N -0.216 108.553 108.800 -0.053 0.000 2.355 76 G HA2 0.290 4.250 3.960 -0.001 0.000 0.619 76 G HA3 0.290 4.250 3.960 -0.001 0.000 0.619 76 G C -2.038 172.807 174.900 -0.092 0.000 1.337 76 G CA -1.037 44.012 45.100 -0.085 0.000 0.993 76 G HN 0.292 nan 8.290 nan 0.000 0.599 77 I N -0.292 120.210 120.570 -0.114 0.000 2.686 77 I HA 0.510 4.680 4.170 -0.001 0.000 0.295 77 I C -0.764 175.286 176.117 -0.110 0.000 1.114 77 I CA -0.767 60.497 61.300 -0.060 0.000 1.038 77 I CB 2.083 40.084 38.000 0.000 0.000 1.238 77 I HN 0.541 nan 8.210 nan 0.000 0.420 78 Y N 5.195 125.496 120.300 0.001 0.000 2.402 78 Y HA 0.536 5.085 4.550 -0.001 0.000 0.333 78 Y C 0.248 176.149 175.900 0.001 0.000 1.076 78 Y CA -0.161 57.939 58.100 0.001 0.000 1.299 78 Y CB 0.875 39.336 38.460 0.001 0.000 1.197 78 Y HN 0.311 nan 8.280 nan 0.000 0.517 79 V N 0.722 120.709 119.914 0.122 0.000 3.087 79 V HA 0.605 4.724 4.120 -0.001 0.000 0.306 79 V C -0.965 175.167 176.094 0.064 0.000 1.187 79 V CA -1.271 61.074 62.300 0.075 0.000 0.999 79 V CB 1.458 33.303 31.823 0.036 0.000 1.049 79 V HN 0.305 nan 8.190 nan 0.000 0.431 80 V N 3.428 123.371 119.914 0.048 0.000 2.408 80 V HA 0.364 4.483 4.120 -0.001 0.000 0.267 80 V C -1.903 174.206 176.094 0.025 0.000 1.047 80 V CA -1.151 61.171 62.300 0.038 0.000 0.937 80 V CB 0.726 32.567 31.823 0.030 0.000 0.999 80 V HN 0.938 nan 8.190 nan 0.000 0.472 81 P HA 0.057 nan 4.420 nan 0.000 0.262 81 P C 0.493 177.801 177.300 0.013 0.000 1.182 81 P CA 0.309 63.419 63.100 0.015 0.000 0.761 81 P CB 1.035 32.743 31.700 0.015 0.000 0.795 82 E N 2.140 122.346 120.200 0.010 0.000 2.226 82 E HA -0.129 4.220 4.350 -0.001 0.000 0.238 82 E C 1.310 177.914 176.600 0.007 0.000 0.859 82 E CA 0.365 56.770 56.400 0.008 0.000 1.114 82 E CB -0.106 29.598 29.700 0.007 0.000 1.184 82 E HN 0.545 nan 8.360 nan 0.000 0.517 83 D N -0.431 119.973 120.400 0.006 0.000 2.108 83 D HA -0.117 4.522 4.640 -0.001 0.000 0.190 83 D C 1.248 177.552 176.300 0.006 0.000 0.995 83 D CA 2.079 56.082 54.000 0.005 0.000 0.834 83 D CB -0.433 40.370 40.800 0.004 0.000 0.967 83 D HN 0.376 nan 8.370 nan 0.000 0.446 84 G N -0.422 108.382 108.800 0.006 0.000 3.394 84 G HA2 0.175 4.134 3.960 -0.001 0.000 0.153 84 G HA3 0.175 4.134 3.960 -0.001 0.000 0.153 84 G C -0.724 174.180 174.900 0.007 0.000 1.355 84 G CA 0.302 45.406 45.100 0.007 0.000 1.281 84 G HN 0.387 nan 8.290 nan 0.000 0.738 85 S N 1.903 117.607 115.700 0.006 0.000 2.499 85 S HA 0.488 4.957 4.470 -0.001 0.000 0.275 85 S C -1.007 173.596 174.600 0.004 0.000 1.257 85 S CA -0.916 57.288 58.200 0.006 0.000 1.050 85 S CB 1.433 64.637 63.200 0.006 0.000 0.937 85 S HN 0.153 nan 8.310 nan 0.000 0.490 86 P HA 0.026 nan 4.420 nan 0.000 0.217 86 P C -0.253 177.046 177.300 -0.001 0.000 1.151 86 P CA 0.615 63.715 63.100 0.001 0.000 0.828 86 P CB -0.051 31.648 31.700 -0.001 0.000 0.788 87 V N -2.374 117.539 119.914 -0.001 0.000 2.638 87 V HA 0.546 4.665 4.120 -0.001 0.000 0.306 87 V C -0.468 175.628 176.094 0.002 0.000 1.052 87 V CA -1.371 60.929 62.300 -0.001 0.000 0.885 87 V CB 2.167 33.987 31.823 -0.005 0.000 0.999 87 V HN 0.020 nan 8.190 nan 0.000 0.424 88 R N 3.200 123.702 120.500 0.004 0.000 2.278 88 R HA 0.704 5.043 4.340 -0.001 0.000 0.322 88 R C 0.302 176.607 176.300 0.010 0.000 1.058 88 R CA -0.124 55.981 56.100 0.008 0.000 0.991 88 R CB 1.001 31.307 30.300 0.011 0.000 1.140 88 R HN 0.984 nan 8.270 nan 0.000 0.518 89 G N 1.792 110.597 108.800 0.009 0.000 2.588 89 G HA2 0.233 4.192 3.960 -0.001 0.000 0.278 89 G HA3 0.233 4.192 3.960 -0.001 0.000 0.278 89 G C -0.105 174.804 174.900 0.014 0.000 1.307 89 G CA -0.852 44.253 45.100 0.009 0.000 1.016 89 G HN 0.357 nan 8.290 nan 0.000 0.503 90 V N 0.078 120.000 119.914 0.014 0.000 2.953 90 V HA 0.057 4.176 4.120 -0.001 0.000 0.304 90 V C 1.441 177.547 176.094 0.019 0.000 1.138 90 V CA 0.270 62.581 62.300 0.018 0.000 1.266 90 V CB 1.061 32.892 31.823 0.015 0.000 0.923 90 V HN 0.812 nan 8.190 nan 0.000 0.505 91 S N 2.752 118.466 115.700 0.024 0.000 2.641 91 S HA 0.334 4.803 4.470 -0.001 0.000 0.251 91 S C 0.869 175.477 174.600 0.014 0.000 1.332 91 S CA 0.137 58.350 58.200 0.023 0.000 0.968 91 S CB 0.639 63.856 63.200 0.028 0.000 0.987 91 S HN 1.074 nan 8.310 nan 0.000 0.587 92 G N -0.317 108.489 108.800 0.010 0.000 2.735 92 G HA2 0.552 4.511 3.960 -0.001 0.000 0.192 92 G HA3 0.552 4.511 3.960 -0.001 0.000 0.192 92 G C 0.490 175.392 174.900 0.003 0.000 1.547 92 G CA 0.065 45.168 45.100 0.006 0.000 1.080 92 G HN 0.957 nan 8.290 nan 0.000 0.569 93 G N -2.010 106.791 108.800 0.001 0.000 3.392 93 G HA2 0.391 4.350 3.960 -0.001 0.000 0.185 93 G HA3 0.391 4.350 3.960 -0.001 0.000 0.185 93 G C 1.434 176.335 174.900 0.001 0.000 1.206 93 G CA 1.319 46.420 45.100 0.001 0.000 0.776 93 G HN 0.872 nan 8.290 nan 0.000 0.697 94 T N -0.004 114.552 114.554 0.004 0.000 2.701 94 T HA -0.123 4.226 4.350 -0.001 0.000 0.263 94 T C 1.908 176.612 174.700 0.006 0.000 1.040 94 T CA 2.191 64.295 62.100 0.007 0.000 1.147 94 T CB -0.675 68.195 68.868 0.005 0.000 0.865 94 T HN 0.430 nan 8.240 nan 0.000 0.426 95 D N 1.907 122.309 120.400 0.004 0.000 2.182 95 D HA -0.234 4.405 4.640 -0.001 0.000 0.201 95 D C 2.219 178.520 176.300 0.001 0.000 0.986 95 D CA 1.351 55.354 54.000 0.004 0.000 0.847 95 D CB -0.620 40.181 40.800 0.003 0.000 0.942 95 D HN 0.595 nan 8.370 nan 0.000 0.467 96 R N 0.268 120.767 120.500 -0.003 0.000 2.066 96 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 96 R C 2.581 178.866 176.300 -0.026 0.000 1.131 96 R CA 1.331 57.424 56.100 -0.011 0.000 0.955 96 R CB -0.455 29.837 30.300 -0.013 0.000 0.851 96 R HN 0.277 nan 8.270 nan 0.000 0.432 97 M N 0.593 120.178 119.600 -0.025 0.000 2.106 97 M HA -0.167 4.312 4.480 -0.001 0.000 0.259 97 M C 2.127 178.420 176.300 -0.012 0.000 1.068 97 M CA 2.261 57.541 55.300 -0.033 0.000 1.100 97 M CB -0.296 32.303 32.600 -0.001 0.000 1.351 97 M HN 0.299 nan 8.290 nan 0.000 0.404 98 A N 0.921 123.747 122.820 0.010 0.000 1.917 98 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 98 A C 2.281 179.869 177.584 0.007 0.000 1.182 98 A CA 2.139 54.188 52.037 0.020 0.000 0.633 98 A CB -0.928 18.084 19.000 0.019 0.000 0.819 98 A HN 0.707 nan 8.150 nan 0.000 0.448 99 R N -0.493 120.005 120.500 -0.002 0.000 2.070 99 R HA -0.048 4.291 4.340 -0.001 0.000 0.233 99 R C 2.118 178.412 176.300 -0.010 0.000 1.137 99 R CA 1.553 57.651 56.100 -0.002 0.000 0.945 99 R CB -0.424 29.876 30.300 0.001 0.000 0.845 99 R HN 0.521 nan 8.270 nan 0.000 0.430 100 L N 0.910 122.111 121.223 -0.036 0.000 2.042 100 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 100 L C 2.655 179.494 176.870 -0.052 0.000 1.076 100 L CA 1.166 55.969 54.840 -0.062 0.000 0.749 100 L CB -0.435 41.524 42.059 -0.167 0.000 0.893 100 L HN 0.355 nan 8.230 nan 0.000 0.432 101 L N -0.230 120.964 121.223 -0.048 0.000 2.013 101 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 101 L C 2.369 179.228 176.870 -0.017 0.000 1.073 101 L CA 1.914 56.731 54.840 -0.039 0.000 0.753 101 L CB -0.635 41.425 42.059 0.002 0.000 0.890 101 L HN 0.281 nan 8.230 nan 0.000 0.432 102 G N -1.507 107.293 108.800 -0.000 0.000 2.471 102 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.219 102 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.219 102 G C 1.424 176.326 174.900 0.004 0.000 1.125 102 G CA 0.747 45.851 45.100 0.006 0.000 0.775 102 G HN 0.560 nan 8.290 nan 0.000 0.548 103 E N -0.022 120.179 120.200 0.003 0.000 2.076 103 E HA -0.012 4.337 4.350 -0.001 0.000 0.190 103 E C 1.149 177.756 176.600 0.012 0.000 0.979 103 E CA 0.667 57.074 56.400 0.012 0.000 0.807 103 E CB -0.006 29.708 29.700 0.023 0.000 0.761 103 E HN 0.375 nan 8.360 nan 0.000 0.454 104 L N 0.230 121.454 121.223 0.002 0.000 3.291 104 L HA 0.424 4.763 4.340 -0.001 0.000 0.307 104 L C -0.775 176.082 176.870 -0.021 0.000 1.303 104 L CA -0.599 54.243 54.840 0.003 0.000 0.949 104 L CB 0.583 42.659 42.059 0.028 0.000 1.375 104 L HN -0.066 nan 8.230 nan 0.000 0.596 105 L N 0.086 121.293 121.223 -0.028 0.000 2.276 105 L HA 0.546 4.885 4.340 -0.001 0.000 0.286 105 L C 0.847 177.702 176.870 -0.026 0.000 1.024 105 L CA 0.052 54.866 54.840 -0.044 0.000 0.826 105 L CB 1.627 43.655 42.059 -0.052 0.000 1.211 105 L HN 0.081 nan 8.230 nan 0.000 0.422 106 V N 2.604 122.501 119.914 -0.028 0.000 2.302 106 V HA 0.131 4.250 4.120 -0.001 0.000 0.243 106 V C 0.853 176.940 176.094 -0.013 0.000 1.036 106 V CA 1.338 63.628 62.300 -0.016 0.000 1.020 106 V CB -0.202 31.612 31.823 -0.016 0.000 0.657 106 V HN 0.911 nan 8.190 nan 0.000 0.453 107 S N -0.774 114.915 115.700 -0.019 0.000 2.537 107 S HA 0.568 5.037 4.470 -0.001 0.000 0.271 107 S C -0.671 173.923 174.600 -0.011 0.000 1.148 107 S CA -0.250 57.944 58.200 -0.009 0.000 0.868 107 S CB 2.098 65.295 63.200 -0.006 0.000 1.115 107 S HN 0.417 nan 8.310 nan 0.000 0.461 108 T N -0.169 114.391 114.554 0.010 0.000 2.885 108 T HA 0.850 5.199 4.350 -0.001 0.000 0.285 108 T C -1.161 173.558 174.700 0.031 0.000 1.019 108 T CA -0.426 61.692 62.100 0.030 0.000 1.010 108 T CB 1.690 70.603 68.868 0.074 0.000 1.022 108 T HN 0.729 nan 8.240 nan 0.000 0.466 109 D N -0.320 120.102 120.400 0.036 0.000 2.713 109 D HA 0.430 5.069 4.640 -0.001 0.000 0.306 109 D C -1.865 174.458 176.300 0.037 0.000 1.299 109 D CA -0.148 53.869 54.000 0.029 0.000 0.823 109 D CB 2.471 43.279 40.800 0.015 0.000 1.353 109 D HN 0.866 nan 8.370 nan 0.000 0.447 110 D N -1.323 119.094 120.400 0.028 0.000 2.639 110 D HA 0.484 5.123 4.640 -0.001 0.000 0.271 110 D C -1.432 174.879 176.300 0.018 0.000 1.254 110 D CA -0.450 53.568 54.000 0.029 0.000 0.810 110 D CB 1.471 42.290 40.800 0.032 0.000 1.351 110 D HN 0.156 nan 8.370 nan 0.000 0.427 111 S N 0.012 115.722 115.700 0.017 0.000 2.325 111 S HA 0.535 5.004 4.470 -0.001 0.000 0.228 111 S C 0.254 174.861 174.600 0.010 0.000 0.942 111 S CA 0.867 59.074 58.200 0.011 0.000 1.070 111 S CB -0.208 62.998 63.200 0.009 0.000 1.232 111 S HN 1.492 nan 8.310 nan 0.000 0.405 112 G N 5.135 113.940 108.800 0.008 0.000 2.509 112 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.259 112 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.259 112 G C 0.325 175.230 174.900 0.008 0.000 1.169 112 G CA 0.395 45.499 45.100 0.007 0.000 0.953 112 G HN 1.404 nan 8.290 nan 0.000 0.563 113 N N 1.069 119.773 118.700 0.008 0.000 2.501 113 N HA 0.177 4.916 4.740 -0.001 0.000 0.195 113 N C 0.587 176.108 175.510 0.018 0.000 1.213 113 N CA 0.482 53.538 53.050 0.010 0.000 0.864 113 N CB -0.124 38.367 38.487 0.007 0.000 0.999 113 N HN 0.643 nan 8.380 nan 0.000 0.454 114 L N 0.472 121.707 121.223 0.021 0.000 2.307 114 L HA 0.665 5.004 4.340 -0.001 0.000 0.284 114 L C -0.246 176.649 176.870 0.042 0.000 1.023 114 L CA -1.101 53.756 54.840 0.028 0.000 0.810 114 L CB 1.719 43.789 42.059 0.019 0.000 1.231 114 L HN 0.033 nan 8.230 nan 0.000 0.423 115 A N 3.735 126.595 122.820 0.068 0.000 2.288 115 A HA 0.693 5.012 4.320 -0.001 0.000 0.320 115 A C -0.651 176.970 177.584 0.060 0.000 1.217 115 A CA -0.457 51.639 52.037 0.099 0.000 0.840 115 A CB 1.358 20.486 19.000 0.213 0.000 1.179 115 A HN 0.412 nan 8.150 nan 0.000 0.504 116 V N 4.714 124.650 119.914 0.036 0.000 2.313 116 V HA 0.278 4.397 4.120 -0.001 0.000 0.278 116 V C -0.211 175.865 176.094 -0.030 0.000 1.017 116 V CA -0.118 62.180 62.300 -0.004 0.000 0.823 116 V CB 0.689 32.510 31.823 -0.003 0.000 1.010 116 V HN 0.758 nan 8.190 nan 0.000 0.443 117 L N 5.978 127.151 121.223 -0.083 0.000 2.307 117 L HA 0.651 4.990 4.340 -0.001 0.000 0.282 117 L C 0.181 176.994 176.870 -0.095 0.000 1.051 117 L CA -0.607 54.157 54.840 -0.127 0.000 0.804 117 L CB 1.165 43.069 42.059 -0.259 0.000 1.197 117 L HN 0.444 nan 8.230 nan 0.000 0.431 118 R N 1.623 122.078 120.500 -0.074 0.000 2.445 118 R HA 0.578 4.917 4.340 -0.001 0.000 0.308 118 R C -0.275 175.993 176.300 -0.053 0.000 0.961 118 R CA -0.468 55.600 56.100 -0.054 0.000 0.862 118 R CB 2.099 32.380 30.300 -0.033 0.000 1.144 118 R HN 0.769 nan 8.270 nan 0.000 0.447 119 T N -0.674 113.854 114.554 -0.044 0.000 2.888 119 T HA 0.643 4.992 4.350 -0.001 0.000 0.288 119 T C -2.658 172.034 174.700 -0.013 0.000 1.063 119 T CA -2.417 59.664 62.100 -0.032 0.000 1.010 119 T CB 2.157 71.005 68.868 -0.033 0.000 1.214 119 T HN 0.134 nan 8.240 nan 0.000 0.533 120 P HA 0.296 nan 4.420 nan 0.000 0.269 120 P C -2.591 174.715 177.300 0.009 0.000 1.215 120 P CA -1.067 62.036 63.100 0.005 0.000 0.780 120 P CB -0.794 30.913 31.700 0.012 0.000 0.898 121 P HA -0.062 nan 4.420 nan 0.000 0.260 121 P C 1.118 178.430 177.300 0.021 0.000 1.172 121 P CA 1.841 64.948 63.100 0.012 0.000 0.760 121 P CB -0.216 31.490 31.700 0.009 0.000 0.773 122 G N 3.470 112.288 108.800 0.031 0.000 2.328 122 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.256 122 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.256 122 G C 1.178 176.120 174.900 0.070 0.000 1.014 122 G CA 0.427 45.557 45.100 0.049 0.000 0.620 122 G HN 0.694 nan 8.290 nan 0.000 0.530 123 A N 0.565 123.421 122.820 0.059 0.000 2.168 123 A HA 0.558 4.877 4.320 -0.001 0.000 0.215 123 A C 2.702 180.339 177.584 0.090 0.000 1.152 123 A CA 2.049 54.140 52.037 0.089 0.000 0.716 123 A CB -0.659 18.382 19.000 0.069 0.000 0.794 123 A HN 1.868 nan 8.150 nan 0.000 0.465 124 A N -0.209 122.636 122.820 0.041 0.000 1.859 124 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 124 A C 2.081 179.654 177.584 -0.019 0.000 1.209 124 A CA 1.804 53.823 52.037 -0.030 0.000 0.639 124 A CB -1.132 17.815 19.000 -0.089 0.000 0.835 124 A HN 0.640 nan 8.150 nan 0.000 0.450 125 H N -2.728 116.367 119.070 0.041 0.000 2.353 125 H HA -0.179 4.376 4.556 -0.001 0.000 0.298 125 H C 2.051 177.442 175.328 0.104 0.000 1.103 125 H CA 2.231 58.311 56.048 0.054 0.000 1.293 125 H CB -0.425 29.367 29.762 0.050 0.000 1.372 125 H HN 0.657 nan 8.280 nan 0.000 0.501 126 Y N 1.304 121.662 120.300 0.096 0.000 2.089 126 Y HA -0.217 4.333 4.550 -0.001 0.000 0.282 126 Y C 2.610 178.519 175.900 0.015 0.000 1.139 126 Y CA 1.336 59.464 58.100 0.046 0.000 1.123 126 Y CB -0.806 37.671 38.460 0.027 0.000 0.980 126 Y HN 0.121 nan 8.280 nan 0.000 0.493 127 L N 0.789 121.967 121.223 -0.075 0.000 2.046 127 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 127 L C 2.407 179.185 176.870 -0.153 0.000 1.077 127 L CA 2.286 57.010 54.840 -0.193 0.000 0.747 127 L CB -1.445 40.532 42.059 -0.136 0.000 0.896 127 L HN 0.231 nan 8.230 nan 0.000 0.432 128 A N -1.428 121.332 122.820 -0.099 0.000 1.948 128 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 128 A C 2.536 180.093 177.584 -0.046 0.000 1.177 128 A CA 2.110 54.094 52.037 -0.089 0.000 0.636 128 A CB -1.182 17.755 19.000 -0.104 0.000 0.815 128 A HN 0.572 nan 8.150 nan 0.000 0.449 129 S N -0.633 115.058 115.700 -0.015 0.000 2.355 129 S HA -0.012 4.458 4.470 -0.001 0.000 0.222 129 S C 2.234 176.808 174.600 -0.044 0.000 1.031 129 S CA 1.483 59.686 58.200 0.005 0.000 0.993 129 S CB -0.525 62.713 63.200 0.063 0.000 0.859 129 S HN 0.873 nan 8.310 nan 0.000 0.453 130 A N 1.389 124.133 122.820 -0.126 0.000 1.948 130 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 130 A C 2.078 179.624 177.584 -0.063 0.000 1.177 130 A CA 1.651 53.608 52.037 -0.133 0.000 0.636 130 A CB -0.802 18.057 19.000 -0.235 0.000 0.815 130 A HN 0.646 nan 8.150 nan 0.000 0.449 131 I N -0.387 120.152 120.570 -0.053 0.000 2.202 131 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 131 I C 1.875 178.006 176.117 0.022 0.000 1.091 131 I CA 1.443 62.746 61.300 0.005 0.000 1.368 131 I CB -0.531 37.466 38.000 -0.004 0.000 1.058 131 I HN 0.241 nan 8.210 nan 0.000 0.410 132 D N 0.849 121.254 120.400 0.009 0.000 2.123 132 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 132 D C 2.298 178.607 176.300 0.014 0.000 0.992 132 D CA 0.993 55.003 54.000 0.017 0.000 0.833 132 D CB -0.309 40.502 40.800 0.018 0.000 0.954 132 D HN 0.239 nan 8.370 nan 0.000 0.455 133 R N 0.701 121.204 120.500 0.006 0.000 2.105 133 R HA -0.061 4.278 4.340 -0.001 0.000 0.239 133 R C 2.146 178.450 176.300 0.007 0.000 1.135 133 R CA 1.088 57.191 56.100 0.004 0.000 0.967 133 R CB -0.577 29.720 30.300 -0.005 0.000 0.861 133 R HN 0.140 nan 8.270 nan 0.000 0.442 134 A N 0.966 123.792 122.820 0.010 0.000 2.067 134 A HA 0.150 4.469 4.320 -0.001 0.000 0.219 134 A C 1.237 178.829 177.584 0.014 0.000 1.158 134 A CA 0.963 53.008 52.037 0.014 0.000 0.661 134 A CB -0.184 18.831 19.000 0.025 0.000 0.801 134 A HN 0.381 nan 8.150 nan 0.000 0.452 135 A N -1.134 121.696 122.820 0.016 0.000 2.560 135 A HA -0.140 4.179 4.320 -0.001 0.000 0.299 135 A C 0.178 177.768 177.584 0.010 0.000 1.484 135 A CA 0.799 52.844 52.037 0.013 0.000 0.749 135 A CB -2.442 16.563 19.000 0.009 0.000 1.072 135 A HN 0.611 nan 8.150 nan 0.000 0.426 136 L N -0.559 120.672 121.223 0.014 0.000 2.462 136 L HA 0.130 4.469 4.340 -0.001 0.000 0.272 136 L C -0.848 176.020 176.870 -0.004 0.000 1.166 136 L CA -1.355 53.485 54.840 0.000 0.000 0.880 136 L CB 0.269 42.326 42.059 -0.004 0.000 1.142 136 L HN 0.201 nan 8.230 nan 0.000 0.473 137 P HA -0.164 nan 4.420 nan 0.000 0.222 137 P C 0.950 178.242 177.300 -0.014 0.000 1.147 137 P CA 0.932 64.026 63.100 -0.010 0.000 0.790 137 P CB 0.123 31.815 31.700 -0.013 0.000 0.780 138 Q N -1.262 118.524 119.800 -0.024 0.000 2.360 138 Q HA 0.133 4.472 4.340 -0.001 0.000 0.202 138 Q C -0.102 175.886 176.000 -0.020 0.000 0.915 138 Q CA 0.330 56.115 55.803 -0.030 0.000 0.943 138 Q CB 0.039 28.745 28.738 -0.053 0.000 1.064 138 Q HN 0.044 nan 8.270 nan 0.000 0.511 139 V N 1.379 121.290 119.914 -0.005 0.000 2.459 139 V HA 0.107 4.226 4.120 -0.001 0.000 0.295 139 V C 0.859 176.963 176.094 0.018 0.000 1.029 139 V CA -0.547 61.764 62.300 0.017 0.000 0.874 139 V CB 1.908 33.757 31.823 0.042 0.000 0.985 139 V HN 0.054 nan 8.190 nan 0.000 0.438 140 V N 2.988 122.914 119.914 0.020 0.000 3.235 140 V HA 0.510 4.630 4.120 -0.001 0.000 0.259 140 V C 0.993 177.098 176.094 0.019 0.000 1.133 140 V CA 1.141 63.450 62.300 0.016 0.000 1.128 140 V CB -0.501 31.330 31.823 0.013 0.000 0.757 140 V HN 1.166 nan 8.190 nan 0.000 0.469 141 G N 0.019 108.834 108.800 0.026 0.000 2.359 141 G HA2 0.370 4.329 3.960 -0.001 0.000 0.314 141 G HA3 0.370 4.329 3.960 -0.001 0.000 0.314 141 G C -0.600 174.315 174.900 0.025 0.000 1.364 141 G CA -0.145 44.969 45.100 0.024 0.000 0.978 141 G HN 0.398 nan 8.290 nan 0.000 0.615 142 T N -1.996 112.567 114.554 0.015 0.000 2.906 142 T HA 0.816 5.165 4.350 -0.001 0.000 0.295 142 T C -0.597 174.094 174.700 -0.015 0.000 1.075 142 T CA -0.665 61.434 62.100 -0.001 0.000 1.005 142 T CB 2.253 71.113 68.868 -0.014 0.000 1.136 142 T HN 1.637 nan 8.240 nan 0.000 0.498 143 I N 0.914 121.460 120.570 -0.039 0.000 2.607 143 I HA 0.695 4.864 4.170 -0.001 0.000 0.290 143 I C -1.181 174.863 176.117 -0.122 0.000 1.129 143 I CA -1.061 60.206 61.300 -0.055 0.000 1.042 143 I CB 1.564 39.547 38.000 -0.028 0.000 1.242 143 I HN 1.109 nan 8.210 nan 0.000 0.421 144 A N 4.776 127.456 122.820 -0.233 0.000 2.350 144 A HA 0.830 5.149 4.320 -0.001 0.000 0.324 144 A C 0.030 177.385 177.584 -0.382 0.000 1.118 144 A CA 0.043 51.846 52.037 -0.389 0.000 0.783 144 A CB 1.513 20.125 19.000 -0.647 0.000 1.236 144 A HN 0.900 nan 8.150 nan 0.000 0.457 145 G N 0.006 108.673 108.800 -0.220 0.000 2.992 145 G HA2 0.341 4.300 3.960 -0.001 0.000 0.201 145 G HA3 0.341 4.300 3.960 -0.001 0.000 0.201 145 G C 0.432 175.310 174.900 -0.036 0.000 2.057 145 G CA 1.145 46.192 45.100 -0.088 0.000 0.800 145 G HN 0.651 nan 8.290 nan 0.000 0.700 146 D N -1.383 119.009 120.400 -0.012 0.000 2.753 146 D HA 0.062 4.701 4.640 -0.001 0.000 0.291 146 D C 0.833 177.134 176.300 0.001 0.000 1.075 146 D CA 0.869 54.883 54.000 0.022 0.000 0.946 146 D CB 0.507 41.324 40.800 0.028 0.000 1.376 146 D HN 0.265 nan 8.370 nan 0.000 0.482 147 D N -0.907 119.483 120.400 -0.016 0.000 2.563 147 D HA 0.191 4.830 4.640 -0.001 0.000 0.237 147 D C -0.633 175.644 176.300 -0.038 0.000 1.282 147 D CA -0.079 53.909 54.000 -0.020 0.000 0.816 147 D CB 0.345 41.139 40.800 -0.011 0.000 1.066 147 D HN -0.065 nan 8.370 nan 0.000 0.501 148 T N 0.506 115.027 114.554 -0.054 0.000 2.952 148 T HA 0.570 4.919 4.350 -0.001 0.000 0.305 148 T C -0.468 174.176 174.700 -0.094 0.000 1.064 148 T CA -0.559 61.503 62.100 -0.065 0.000 1.008 148 T CB 1.862 70.703 68.868 -0.046 0.000 1.078 148 T HN 0.023 nan 8.240 nan 0.000 0.459 149 I N 2.517 123.025 120.570 -0.104 0.000 2.569 149 I HA 0.499 4.668 4.170 -0.001 0.000 0.296 149 I C -1.232 174.832 176.117 -0.088 0.000 1.028 149 I CA -1.164 60.064 61.300 -0.121 0.000 1.082 149 I CB 1.910 39.815 38.000 -0.159 0.000 1.264 149 I HN 0.268 nan 8.210 nan 0.000 0.429 150 L N 6.289 127.471 121.223 -0.067 0.000 2.287 150 L HA 0.461 4.801 4.340 -0.001 0.000 0.287 150 L C -0.379 176.483 176.870 -0.013 0.000 1.022 150 L CA -0.429 54.392 54.840 -0.032 0.000 0.814 150 L CB 1.669 43.715 42.059 -0.021 0.000 1.217 150 L HN 0.255 nan 8.230 nan 0.000 0.420 151 V N 4.821 124.750 119.914 0.024 0.000 2.357 151 V HA 0.401 4.520 4.120 -0.001 0.000 0.284 151 V C -0.057 176.082 176.094 0.074 0.000 1.018 151 V CA -0.862 61.483 62.300 0.075 0.000 0.841 151 V CB 1.694 33.634 31.823 0.195 0.000 0.991 151 V HN 0.372 nan 8.190 nan 0.000 0.437 152 V N 4.886 124.830 119.914 0.050 0.000 2.408 152 V HA 0.594 4.713 4.120 -0.001 0.000 0.267 152 V C 0.788 176.902 176.094 0.034 0.000 1.047 152 V CA -0.198 62.124 62.300 0.036 0.000 0.937 152 V CB 1.242 33.078 31.823 0.022 0.000 0.999 152 V HN 0.985 nan 8.190 nan 0.000 0.472 153 A N 6.306 129.141 122.820 0.026 0.000 2.316 153 A HA 0.732 5.051 4.320 -0.001 0.000 0.284 153 A C 0.312 177.899 177.584 0.004 0.000 1.115 153 A CA -0.672 51.371 52.037 0.010 0.000 0.812 153 A CB 0.475 19.474 19.000 -0.000 0.000 1.064 153 A HN 0.975 nan 8.150 nan 0.000 0.489 154 R N 1.560 122.058 120.500 -0.002 0.000 2.407 154 R HA 0.519 4.858 4.340 -0.001 0.000 0.303 154 R C -0.931 175.365 176.300 -0.007 0.000 0.981 154 R CA -0.564 55.534 56.100 -0.003 0.000 0.905 154 R CB 0.721 31.019 30.300 -0.003 0.000 1.099 154 R HN 0.576 nan 8.270 nan 0.000 0.459 155 E N 3.020 123.217 120.200 -0.005 0.000 2.534 155 E HA -0.063 4.286 4.350 -0.001 0.000 0.264 155 E C -1.600 174.994 176.600 -0.009 0.000 0.981 155 E CA -0.469 55.927 56.400 -0.006 0.000 0.948 155 E CB 0.486 30.183 29.700 -0.004 0.000 0.934 155 E HN 0.543 nan 8.360 nan 0.000 0.459 156 P HA -0.002 nan 4.420 nan 0.000 0.240 156 P C -0.551 176.741 177.300 -0.013 0.000 1.190 156 P CA 0.226 63.320 63.100 -0.010 0.000 0.781 156 P CB 0.287 31.981 31.700 -0.011 0.000 0.931 157 T N 1.191 115.734 114.554 -0.017 0.000 2.903 157 T HA 0.154 4.504 4.350 -0.001 0.000 0.299 157 T C 0.705 175.394 174.700 -0.018 0.000 1.041 157 T CA 0.549 62.635 62.100 -0.024 0.000 1.138 157 T CB -0.246 68.603 68.868 -0.032 0.000 1.040 157 T HN 0.246 nan 8.240 nan 0.000 0.524 158 T N -0.103 114.439 114.554 -0.019 0.000 2.945 158 T HA 0.591 4.940 4.350 -0.001 0.000 0.286 158 T C 1.707 176.402 174.700 -0.008 0.000 1.025 158 T CA -0.494 61.600 62.100 -0.010 0.000 1.039 158 T CB 1.737 70.600 68.868 -0.008 0.000 1.068 158 T HN 0.497 nan 8.240 nan 0.000 0.497 159 G N 0.450 109.253 108.800 0.006 0.000 2.442 159 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.219 159 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.219 159 G C 1.695 176.607 174.900 0.020 0.000 1.141 159 G CA 0.833 45.946 45.100 0.022 0.000 0.763 159 G HN 1.124 nan 8.290 nan 0.000 0.554 160 A N 0.356 123.181 122.820 0.009 0.000 1.892 160 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 160 A C 2.318 179.898 177.584 -0.008 0.000 1.188 160 A CA 2.116 54.156 52.037 0.006 0.000 0.631 160 A CB -0.518 18.483 19.000 0.001 0.000 0.822 160 A HN 0.472 nan 8.150 nan 0.000 0.447 161 Q N -0.556 119.228 119.800 -0.026 0.000 2.002 161 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 161 Q C 2.197 178.140 176.000 -0.096 0.000 0.988 161 Q CA 1.670 57.441 55.803 -0.053 0.000 0.843 161 Q CB -0.368 28.335 28.738 -0.058 0.000 0.908 161 Q HN 0.686 nan 8.270 nan 0.000 0.420 162 L N 0.210 121.363 121.223 -0.116 0.000 2.013 162 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 162 L C 2.563 179.335 176.870 -0.164 0.000 1.073 162 L CA 1.105 55.793 54.840 -0.254 0.000 0.753 162 L CB -0.849 41.126 42.059 -0.140 0.000 0.890 162 L HN 0.292 nan 8.230 nan 0.000 0.432 163 A N 0.508 123.361 122.820 0.055 0.000 1.869 163 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 163 A C 2.382 180.029 177.584 0.106 0.000 1.203 163 A CA 2.298 54.429 52.037 0.157 0.000 0.638 163 A CB -1.502 17.553 19.000 0.092 0.000 0.831 163 A HN 0.476 nan 8.150 nan 0.000 0.450 164 G N -1.522 107.292 108.800 0.024 0.000 2.422 164 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 164 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 164 G C 1.523 176.409 174.900 -0.024 0.000 1.140 164 G CA 1.177 46.282 45.100 0.008 0.000 0.775 164 G HN 0.401 nan 8.290 nan 0.000 0.545 165 M N 0.105 119.638 119.600 -0.112 0.000 2.065 165 M HA -0.031 4.448 4.480 -0.001 0.000 0.259 165 M C 2.302 178.507 176.300 -0.158 0.000 1.069 165 M CA 1.436 56.617 55.300 -0.198 0.000 1.110 165 M CB -0.752 31.630 32.600 -0.363 0.000 1.328 165 M HN 0.219 nan 8.290 nan 0.000 0.405 166 F N 1.234 121.176 119.950 -0.013 0.000 2.126 166 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 166 F C 2.529 178.321 175.800 -0.013 0.000 1.096 166 F CA 1.366 59.357 58.000 -0.015 0.000 1.255 166 F CB -1.163 37.827 39.000 -0.017 0.000 0.997 166 F HN 0.241 nan 8.300 nan 0.000 0.479 167 E N 0.443 120.746 120.200 0.171 0.000 2.070 167 E HA -0.245 4.104 4.350 -0.001 0.000 0.197 167 E C 1.569 178.203 176.600 0.057 0.000 1.004 167 E CA 1.494 57.950 56.400 0.092 0.000 0.805 167 E CB -0.822 28.915 29.700 0.062 0.000 0.744 167 E HN 0.577 nan 8.360 nan 0.000 0.451 168 N N 0.163 118.884 118.700 0.035 0.000 2.521 168 N HA -0.037 4.702 4.740 -0.001 0.000 0.188 168 N C 0.960 176.481 175.510 0.019 0.000 1.146 168 N CA 0.032 53.091 53.050 0.016 0.000 0.893 168 N CB 0.106 38.591 38.487 -0.004 0.000 0.975 168 N HN 0.126 nan 8.380 nan 0.000 0.451 169 L N -2.302 118.943 121.223 0.038 0.000 3.298 169 L HA 0.397 4.736 4.340 -0.001 0.000 0.296 169 L C 0.611 177.508 176.870 0.045 0.000 1.237 169 L CA -0.608 54.254 54.840 0.037 0.000 1.038 169 L CB 0.077 42.159 42.059 0.038 0.000 1.423 169 L HN -0.046 nan 8.230 nan 0.000 0.605 170 R N 0.000 120.529 120.500 0.048 0.000 2.786 170 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 170 R CA 0.000 56.122 56.100 0.037 0.000 0.921 170 R CB 0.000 30.322 30.300 0.037 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535