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 2p6t_1_F DATA FIRST_RESID 4 DATA SEQUENCE LTLDKTDIKI LQVLQENGRL TNVELSERVA LSPSPCLRRL KQLEDAGIVR DATA SEQUENCE QYAALLSPES VNLGLQAFIR VSIRKAKDAR EDFAASVRKW PEVLSCFALT DATA SEQUENCE GETDYLLQAF FTDXNAFSHF VLDTLLSHHG VQDAQSSFVL KEIKHTTSLP DATA SEQUENCE LNHLL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 T N 2.087 116.635 114.554 -0.010 0.000 2.882 5 T HA 0.740 5.090 4.350 0.000 0.000 0.287 5 T C -0.055 174.635 174.700 -0.016 0.000 0.992 5 T CA -0.351 61.740 62.100 -0.015 0.000 1.076 5 T CB 0.606 69.465 68.868 -0.016 0.000 0.961 5 T HN 0.492 nan 8.240 nan 0.000 0.490 6 L N 3.736 124.945 121.223 -0.023 0.000 2.319 6 L HA 0.393 4.733 4.340 0.000 0.000 0.280 6 L C 0.472 177.327 176.870 -0.025 0.000 1.099 6 L CA -0.731 54.095 54.840 -0.022 0.000 0.828 6 L CB 0.319 42.360 42.059 -0.029 0.000 1.150 6 L HN 0.765 nan 8.230 nan 0.000 0.442 7 D N 0.769 121.159 120.400 -0.017 0.000 2.442 7 D HA 0.254 4.894 4.640 0.000 0.000 0.254 7 D C 0.870 177.162 176.300 -0.014 0.000 1.069 7 D CA -0.967 53.024 54.000 -0.016 0.000 1.017 7 D CB 0.926 41.719 40.800 -0.011 0.000 1.172 7 D HN 0.503 nan 8.370 nan 0.000 0.561 8 K N -0.842 119.551 120.400 -0.012 0.000 2.173 8 K HA -0.234 4.086 4.320 0.000 0.000 0.207 8 K C 1.363 177.961 176.600 -0.004 0.000 1.046 8 K CA 1.813 58.095 56.287 -0.009 0.000 0.929 8 K CB -0.951 31.546 32.500 -0.006 0.000 0.720 8 K HN 0.418 nan 8.250 nan 0.000 0.453 9 T N 1.631 116.184 114.554 -0.002 0.000 2.746 9 T HA -0.127 4.224 4.350 0.000 0.000 0.267 9 T C 1.344 176.046 174.700 0.004 0.000 1.039 9 T CA 1.601 63.702 62.100 0.001 0.000 1.142 9 T CB -0.356 68.513 68.868 0.002 0.000 0.866 9 T HN 0.323 nan 8.240 nan 0.000 0.444 10 D N 0.888 121.289 120.400 0.001 0.000 2.219 10 D HA -0.038 4.602 4.640 0.000 0.000 0.205 10 D C 1.980 178.283 176.300 0.005 0.000 0.970 10 D CA 0.652 54.654 54.000 0.003 0.000 0.851 10 D CB -0.070 40.728 40.800 -0.002 0.000 0.943 10 D HN 0.281 nan 8.370 nan 0.000 0.488 11 I N 1.018 121.588 120.570 -0.000 0.000 2.235 11 I HA -0.144 4.026 4.170 0.000 0.000 0.241 11 I C 2.369 178.493 176.117 0.011 0.000 1.085 11 I CA 0.789 62.090 61.300 0.002 0.000 1.378 11 I CB -1.017 36.980 38.000 -0.005 0.000 1.076 11 I HN -0.076 nan 8.210 nan 0.000 0.415 12 K N 1.052 121.458 120.400 0.010 0.000 2.103 12 K HA -0.161 4.159 4.320 0.000 0.000 0.207 12 K C 2.166 178.776 176.600 0.018 0.000 1.048 12 K CA 1.290 57.585 56.287 0.013 0.000 0.930 12 K CB -0.098 32.407 32.500 0.009 0.000 0.716 12 K HN 0.206 nan 8.250 nan 0.000 0.444 13 I N 0.852 121.433 120.570 0.019 0.000 2.127 13 I HA -0.359 3.812 4.170 0.000 0.000 0.241 13 I C 2.169 178.308 176.117 0.037 0.000 1.075 13 I CA 1.385 62.701 61.300 0.027 0.000 1.334 13 I CB -0.298 37.720 38.000 0.029 0.000 1.040 13 I HN 0.196 nan 8.210 nan 0.000 0.405 14 L N -0.049 121.194 121.223 0.033 0.000 2.012 14 L HA -0.282 4.058 4.340 0.000 0.000 0.210 14 L C 2.707 179.599 176.870 0.036 0.000 1.073 14 L CA 1.569 56.431 54.840 0.037 0.000 0.748 14 L CB -0.714 41.361 42.059 0.027 0.000 0.891 14 L HN 0.320 nan 8.230 nan 0.000 0.431 15 Q N -0.625 119.192 119.800 0.029 0.000 2.045 15 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 15 Q C 2.342 178.357 176.000 0.026 0.000 0.991 15 Q CA 1.888 57.706 55.803 0.026 0.000 0.851 15 Q CB -0.320 28.431 28.738 0.022 0.000 0.911 15 Q HN 0.361 nan 8.270 nan 0.000 0.418 16 V N 0.817 120.746 119.914 0.026 0.000 2.358 16 V HA -0.237 3.883 4.120 0.000 0.000 0.246 16 V C 2.160 178.274 176.094 0.032 0.000 1.047 16 V CA 1.446 63.760 62.300 0.024 0.000 1.035 16 V CB -0.404 31.431 31.823 0.019 0.000 0.658 16 V HN 0.323 nan 8.190 nan 0.000 0.452 17 L N -0.602 120.649 121.223 0.047 0.000 2.109 17 L HA -0.161 4.179 4.340 0.000 0.000 0.207 17 L C 2.671 179.591 176.870 0.083 0.000 1.086 17 L CA 1.305 56.189 54.840 0.075 0.000 0.760 17 L CB -0.446 41.684 42.059 0.118 0.000 0.910 17 L HN 0.360 nan 8.230 nan 0.000 0.437 18 Q N -0.426 119.412 119.800 0.062 0.000 2.291 18 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 18 Q C 1.653 177.676 176.000 0.037 0.000 0.976 18 Q CA 0.969 56.801 55.803 0.049 0.000 0.875 18 Q CB 0.123 28.879 28.738 0.031 0.000 0.927 18 Q HN 0.526 nan 8.270 nan 0.000 0.450 19 E N 0.213 120.433 120.200 0.032 0.000 2.201 19 E HA 0.023 4.373 4.350 0.000 0.000 0.193 19 E C 0.076 176.689 176.600 0.022 0.000 0.957 19 E CA 0.533 56.946 56.400 0.021 0.000 0.858 19 E CB 0.248 29.957 29.700 0.016 0.000 0.816 19 E HN 0.316 nan 8.360 nan 0.000 0.475 20 N N 0.072 118.787 118.700 0.025 0.000 2.765 20 N HA 0.211 4.951 4.740 0.000 0.000 0.277 20 N C 0.504 176.023 175.510 0.015 0.000 1.750 20 N CA -0.030 53.029 53.050 0.015 0.000 0.827 20 N CB 1.281 39.772 38.487 0.006 0.000 1.200 20 N HN 0.007 nan 8.380 nan 0.000 0.494 21 G N -0.105 108.717 108.800 0.038 0.000 2.708 21 G HA2 -0.191 3.770 3.960 0.000 0.000 0.210 21 G HA3 -0.191 3.770 3.960 0.000 0.000 0.210 21 G C 1.122 175.974 174.900 -0.081 0.000 1.141 21 G CA 0.204 45.334 45.100 0.050 0.000 0.788 21 G HN 0.325 nan 8.290 nan 0.000 0.531 22 R N -0.537 119.922 120.500 -0.067 0.000 2.577 22 R HA 0.361 4.701 4.340 0.000 0.000 0.344 22 R C 0.468 176.717 176.300 -0.085 0.000 1.037 22 R CA -0.404 55.637 56.100 -0.098 0.000 1.102 22 R CB -0.009 30.257 30.300 -0.057 0.000 1.313 22 R HN 0.223 nan 8.270 nan 0.000 0.561 23 L N 0.676 121.855 121.223 -0.074 0.000 2.472 23 L HA 0.023 4.363 4.340 0.000 0.000 0.273 23 L C 1.031 177.860 176.870 -0.068 0.000 1.254 23 L CA 0.537 55.344 54.840 -0.055 0.000 0.823 23 L CB 0.407 42.444 42.059 -0.036 0.000 1.096 23 L HN 0.147 nan 8.230 nan 0.000 0.521 24 T N -2.221 112.305 114.554 -0.047 0.000 2.928 24 T HA 0.121 4.471 4.350 0.000 0.000 0.284 24 T C 0.728 175.406 174.700 -0.036 0.000 1.008 24 T CA -0.626 61.447 62.100 -0.044 0.000 1.057 24 T CB 1.191 70.040 68.868 -0.032 0.000 1.018 24 T HN 0.603 nan 8.240 nan 0.000 0.493 25 N N 1.196 119.876 118.700 -0.033 0.000 2.272 25 N HA -0.125 4.615 4.740 0.000 0.000 0.185 25 N C 1.551 177.053 175.510 -0.014 0.000 1.014 25 N CA 1.704 54.742 53.050 -0.021 0.000 0.870 25 N CB -0.477 38.000 38.487 -0.016 0.000 0.975 25 N HN 0.535 nan 8.380 nan 0.000 0.433 26 V N 0.312 120.217 119.914 -0.015 0.000 2.270 26 V HA -0.166 3.954 4.120 0.000 0.000 0.245 26 V C 2.038 178.126 176.094 -0.010 0.000 1.043 26 V CA 1.831 64.125 62.300 -0.011 0.000 1.014 26 V CB -0.800 31.016 31.823 -0.011 0.000 0.645 26 V HN 0.339 nan 8.190 nan 0.000 0.447 27 E N 0.291 120.484 120.200 -0.013 0.000 2.058 27 E HA -0.250 4.101 4.350 0.000 0.000 0.194 27 E C 2.172 178.768 176.600 -0.008 0.000 0.997 27 E CA 1.448 57.842 56.400 -0.011 0.000 0.801 27 E CB -0.348 29.344 29.700 -0.014 0.000 0.746 27 E HN 0.377 nan 8.360 nan 0.000 0.450 28 L N 1.533 122.751 121.223 -0.009 0.000 2.013 28 L HA -0.250 4.090 4.340 0.000 0.000 0.212 28 L C 2.429 179.299 176.870 0.000 0.000 1.073 28 L CA 2.386 57.224 54.840 -0.004 0.000 0.753 28 L CB -0.765 41.291 42.059 -0.005 0.000 0.890 28 L HN 0.128 nan 8.230 nan 0.000 0.432 29 S N -1.398 114.301 115.700 -0.001 0.000 2.368 29 S HA -0.276 4.194 4.470 0.000 0.000 0.225 29 S C 1.906 176.506 174.600 0.000 0.000 1.030 29 S CA 1.171 59.371 58.200 0.000 0.000 0.999 29 S CB -0.852 62.347 63.200 -0.001 0.000 0.844 29 S HN 0.639 nan 8.310 nan 0.000 0.459 30 E N 1.335 121.535 120.200 -0.001 0.000 2.463 30 E HA -0.076 4.274 4.350 0.000 0.000 0.201 30 E C 1.646 178.246 176.600 0.000 0.000 1.045 30 E CA 0.499 56.898 56.400 -0.001 0.000 0.872 30 E CB 0.031 29.730 29.700 -0.002 0.000 0.797 30 E HN 0.558 nan 8.360 nan 0.000 0.538 31 R N -0.635 119.866 120.500 0.002 0.000 2.437 31 R HA 0.086 4.426 4.340 0.000 0.000 0.257 31 R C 1.084 177.386 176.300 0.005 0.000 0.927 31 R CA 0.511 56.613 56.100 0.003 0.000 1.078 31 R CB 1.339 31.641 30.300 0.004 0.000 1.161 31 R HN 0.108 nan 8.270 nan 0.000 0.529 32 V N -4.108 115.809 119.914 0.004 0.000 3.330 32 V HA 0.509 4.629 4.120 0.000 0.000 0.309 32 V C 0.567 176.663 176.094 0.004 0.000 1.481 32 V CA -0.084 62.219 62.300 0.005 0.000 1.068 32 V CB 0.669 32.497 31.823 0.007 0.000 0.935 32 V HN 0.078 nan 8.190 nan 0.000 0.453 33 A N 0.708 123.530 122.820 0.003 0.000 2.416 33 A HA -0.133 4.187 4.320 0.000 0.000 0.293 33 A C -0.299 177.286 177.584 0.002 0.000 1.452 33 A CA 1.486 53.525 52.037 0.002 0.000 0.738 33 A CB -2.030 16.971 19.000 0.002 0.000 1.123 33 A HN 0.737 nan 8.150 nan 0.000 0.389 34 L N -0.182 121.043 121.223 0.002 0.000 2.376 34 L HA 0.681 5.021 4.340 0.000 0.000 0.258 34 L C 0.717 177.588 176.870 0.001 0.000 1.013 34 L CA -0.351 54.490 54.840 0.002 0.000 0.822 34 L CB 2.209 44.270 42.059 0.004 0.000 1.388 34 L HN 0.650 nan 8.230 nan 0.000 0.413 35 S N 1.744 117.445 115.700 0.001 0.000 2.584 35 S HA 0.318 4.788 4.470 0.000 0.000 0.273 35 S C -1.568 173.032 174.600 0.001 0.000 1.311 35 S CA -1.223 56.977 58.200 0.001 0.000 1.034 35 S CB 1.113 64.313 63.200 0.001 0.000 0.939 35 S HN 0.435 nan 8.310 nan 0.000 0.513 36 P HA -0.160 nan 4.420 nan 0.000 0.214 36 P C 1.640 178.940 177.300 0.000 0.000 1.169 36 P CA 1.573 64.673 63.100 -0.001 0.000 0.908 36 P CB -0.335 31.364 31.700 -0.003 0.000 0.791 37 S N -0.006 115.694 115.700 0.001 0.000 2.348 37 S HA -0.045 4.426 4.470 0.000 0.000 0.221 37 S C -0.540 174.063 174.600 0.004 0.000 1.033 37 S CA 1.807 60.008 58.200 0.002 0.000 1.010 37 S CB -1.926 61.275 63.200 0.002 0.000 0.891 37 S HN 0.058 nan 8.310 nan 0.000 0.442 38 P HA -0.045 nan 4.420 nan 0.000 0.218 38 P C 1.714 179.018 177.300 0.006 0.000 1.146 38 P CA 0.708 63.811 63.100 0.005 0.000 0.813 38 P CB -0.232 31.470 31.700 0.003 0.000 0.778 39 C N -1.156 118.148 119.300 0.006 0.000 2.473 39 C HA -0.056 4.404 4.460 0.000 0.000 0.279 39 C C 2.429 177.427 174.990 0.012 0.000 1.250 39 C CA 0.493 59.517 59.018 0.009 0.000 1.713 39 C CB -1.727 26.017 27.740 0.006 0.000 2.066 39 C HN 0.102 nan 8.230 nan 0.000 0.474 40 L N 1.440 122.669 121.223 0.010 0.000 2.187 40 L HA -0.061 4.279 4.340 0.000 0.000 0.213 40 L C 2.669 179.549 176.870 0.017 0.000 1.100 40 L CA 1.642 56.490 54.840 0.013 0.000 0.765 40 L CB -1.061 41.003 42.059 0.007 0.000 0.904 40 L HN 0.344 nan 8.230 nan 0.000 0.437 41 R N -0.576 119.932 120.500 0.013 0.000 2.066 41 R HA -0.116 4.225 4.340 0.000 0.000 0.232 41 R C 2.318 178.627 176.300 0.016 0.000 1.131 41 R CA 1.453 57.561 56.100 0.013 0.000 0.955 41 R CB -0.057 30.248 30.300 0.009 0.000 0.851 41 R HN 0.365 nan 8.270 nan 0.000 0.432 42 R N 0.184 120.693 120.500 0.016 0.000 2.115 42 R HA -0.066 4.274 4.340 0.000 0.000 0.226 42 R C 2.370 178.685 176.300 0.025 0.000 1.100 42 R CA 0.834 56.944 56.100 0.017 0.000 0.980 42 R CB -0.289 30.019 30.300 0.014 0.000 0.875 42 R HN 0.229 nan 8.270 nan 0.000 0.445 43 L N 1.376 122.619 121.223 0.034 0.000 2.093 43 L HA -0.151 4.189 4.340 0.000 0.000 0.208 43 L C 2.477 179.382 176.870 0.059 0.000 1.085 43 L CA 1.482 56.355 54.840 0.055 0.000 0.755 43 L CB -0.143 41.957 42.059 0.068 0.000 0.904 43 L HN 0.045 nan 8.230 nan 0.000 0.435 44 K N -0.576 119.852 120.400 0.046 0.000 2.002 44 K HA -0.243 4.078 4.320 0.000 0.000 0.209 44 K C 2.044 178.661 176.600 0.028 0.000 1.048 44 K CA 1.806 58.118 56.287 0.042 0.000 0.930 44 K CB -0.197 32.322 32.500 0.032 0.000 0.714 44 K HN 0.409 nan 8.250 nan 0.000 0.438 45 Q N 0.523 120.335 119.800 0.021 0.000 2.029 45 Q HA -0.238 4.103 4.340 0.000 0.000 0.209 45 Q C 2.297 178.303 176.000 0.011 0.000 0.999 45 Q CA 2.311 58.122 55.803 0.013 0.000 0.857 45 Q CB -0.356 28.388 28.738 0.010 0.000 0.926 45 Q HN 0.362 nan 8.270 nan 0.000 0.415 46 L N 0.537 121.768 121.223 0.014 0.000 2.043 46 L HA -0.248 4.093 4.340 0.000 0.000 0.212 46 L C 2.342 179.210 176.870 -0.003 0.000 1.075 46 L CA 1.371 56.215 54.840 0.008 0.000 0.752 46 L CB -0.391 41.678 42.059 0.016 0.000 0.891 46 L HN 0.280 nan 8.230 nan 0.000 0.432 47 E N -0.230 119.974 120.200 0.005 0.000 2.028 47 E HA -0.198 4.152 4.350 0.000 0.000 0.191 47 E C 1.824 178.414 176.600 -0.016 0.000 0.988 47 E CA 1.293 57.684 56.400 -0.014 0.000 0.799 47 E CB -0.071 29.642 29.700 0.021 0.000 0.755 47 E HN 0.520 nan 8.360 nan 0.000 0.447 48 D N 0.919 121.319 120.400 -0.000 0.000 2.097 48 D HA -0.135 4.506 4.640 0.000 0.000 0.195 48 D C 1.392 177.688 176.300 -0.006 0.000 0.989 48 D CA 1.055 55.054 54.000 -0.001 0.000 0.827 48 D CB -0.219 40.584 40.800 0.005 0.000 0.966 48 D HN 0.079 nan 8.370 nan 0.000 0.456 49 A N 0.328 123.145 122.820 -0.005 0.000 2.150 49 A HA 0.339 4.659 4.320 0.000 0.000 0.220 49 A C 1.783 179.361 177.584 -0.010 0.000 1.356 49 A CA 0.989 53.023 52.037 -0.006 0.000 1.145 49 A CB -1.159 17.839 19.000 -0.004 0.000 0.826 49 A HN 0.298 nan 8.150 nan 0.000 0.524 50 G N -0.151 108.639 108.800 -0.017 0.000 2.300 50 G HA2 -0.409 3.552 3.960 0.000 0.000 0.267 50 G HA3 -0.409 3.552 3.960 0.000 0.000 0.267 50 G C 1.077 175.960 174.900 -0.029 0.000 0.980 50 G CA 0.954 46.040 45.100 -0.023 0.000 0.635 50 G HN 0.582 nan 8.290 nan 0.000 0.552 51 I N 0.037 120.592 120.570 -0.025 0.000 2.208 51 I HA -0.105 4.066 4.170 0.000 0.000 0.245 51 I C 1.109 177.198 176.117 -0.047 0.000 1.097 51 I CA 1.196 62.482 61.300 -0.024 0.000 1.363 51 I CB -0.276 37.716 38.000 -0.014 0.000 1.051 51 I HN 0.091 nan 8.210 nan 0.000 0.413 52 V N 3.191 123.056 119.914 -0.081 0.000 2.304 52 V HA 0.138 4.258 4.120 0.000 0.000 0.269 52 V C 1.249 177.224 176.094 -0.198 0.000 1.036 52 V CA -0.358 61.844 62.300 -0.164 0.000 0.840 52 V CB 0.854 32.538 31.823 -0.232 0.000 1.036 52 V HN 0.384 nan 8.190 nan 0.000 0.466 53 R N 3.222 123.629 120.500 -0.155 0.000 2.246 53 R HA 0.235 4.575 4.340 0.000 0.000 0.199 53 R C 0.605 176.817 176.300 -0.147 0.000 0.984 53 R CA 0.156 56.185 56.100 -0.118 0.000 1.015 53 R CB 0.628 30.891 30.300 -0.061 0.000 0.930 53 R HN 0.632 nan 8.270 nan 0.000 0.475 54 Q N -0.410 119.254 119.800 -0.226 0.000 2.617 54 Q HA 0.194 4.534 4.340 0.000 0.000 0.270 54 Q C -1.990 173.862 176.000 -0.246 0.000 0.967 54 Q CA -0.741 54.946 55.803 -0.194 0.000 0.887 54 Q CB 1.379 30.078 28.738 -0.065 0.000 1.516 54 Q HN 0.148 nan 8.270 nan 0.000 0.395 55 Y N 0.522 120.827 120.300 0.008 0.000 2.335 55 Y HA 0.792 5.342 4.550 0.000 0.000 0.339 55 Y C 0.137 176.041 175.900 0.006 0.000 0.987 55 Y CA -0.155 57.949 58.100 0.007 0.000 1.140 55 Y CB 2.117 40.580 38.460 0.005 0.000 1.173 55 Y HN 0.623 nan 8.280 nan 0.000 0.486 56 A N 1.825 124.736 122.820 0.152 0.000 2.498 56 A HA 0.898 5.218 4.320 0.000 0.000 0.298 56 A C -1.211 176.412 177.584 0.065 0.000 1.075 56 A CA -0.809 51.280 52.037 0.086 0.000 0.714 56 A CB 0.992 20.027 19.000 0.058 0.000 1.299 56 A HN 0.802 nan 8.150 nan 0.000 0.407 57 A N 1.437 124.283 122.820 0.043 0.000 2.260 57 A HA 0.593 4.913 4.320 0.000 0.000 0.312 57 A C -0.786 176.809 177.584 0.018 0.000 1.321 57 A CA -0.296 51.757 52.037 0.026 0.000 0.928 57 A CB -0.415 18.593 19.000 0.014 0.000 1.158 57 A HN 0.688 nan 8.150 nan 0.000 0.542 58 L N 3.712 124.947 121.223 0.021 0.000 2.278 58 L HA 0.300 4.641 4.340 0.000 0.000 0.287 58 L C 0.299 177.171 176.870 0.003 0.000 1.072 58 L CA 0.562 55.415 54.840 0.022 0.000 0.819 58 L CB 0.416 42.497 42.059 0.037 0.000 1.176 58 L HN 0.569 nan 8.230 nan 0.000 0.435 59 L N 1.354 122.564 121.223 -0.022 0.000 2.439 59 L HA 0.420 4.760 4.340 0.000 0.000 0.259 59 L C 0.562 177.394 176.870 -0.063 0.000 1.129 59 L CA -0.534 54.277 54.840 -0.048 0.000 0.803 59 L CB 1.027 43.039 42.059 -0.078 0.000 1.161 59 L HN 0.499 nan 8.230 nan 0.000 0.462 60 S N 1.771 117.431 115.700 -0.067 0.000 2.404 60 S HA 0.201 4.671 4.470 0.000 0.000 0.309 60 S C -1.532 172.990 174.600 -0.130 0.000 1.076 60 S CA -1.239 56.917 58.200 -0.073 0.000 1.095 60 S CB 1.211 64.389 63.200 -0.037 0.000 0.972 60 S HN 0.417 nan 8.310 nan 0.000 0.484 61 P HA -0.231 nan 4.420 nan 0.000 0.219 61 P C 0.928 178.134 177.300 -0.156 0.000 1.158 61 P CA 1.556 64.461 63.100 -0.324 0.000 0.895 61 P CB 0.232 31.685 31.700 -0.412 0.000 0.792 62 E N -0.218 119.934 120.200 -0.079 0.000 2.072 62 E HA -0.135 4.215 4.350 0.000 0.000 0.191 62 E C 2.251 178.828 176.600 -0.039 0.000 0.985 62 E CA 1.531 57.910 56.400 -0.035 0.000 0.801 62 E CB -1.222 28.471 29.700 -0.012 0.000 0.750 62 E HN 0.272 nan 8.360 nan 0.000 0.452 63 S N 0.548 116.221 115.700 -0.046 0.000 2.407 63 S HA -0.161 4.310 4.470 0.000 0.000 0.235 63 S C 1.598 176.171 174.600 -0.044 0.000 1.036 63 S CA 1.428 59.604 58.200 -0.040 0.000 1.013 63 S CB -0.306 62.869 63.200 -0.041 0.000 0.820 63 S HN 0.203 nan 8.310 nan 0.000 0.476 64 V N -0.765 119.110 119.914 -0.065 0.000 2.993 64 V HA 0.502 4.622 4.120 0.000 0.000 0.377 64 V C 0.554 176.618 176.094 -0.051 0.000 1.318 64 V CA 0.226 62.489 62.300 -0.062 0.000 1.312 64 V CB -1.216 30.557 31.823 -0.084 0.000 1.342 64 V HN 0.531 nan 8.190 nan 0.000 0.544 65 N N 0.293 118.973 118.700 -0.034 0.000 2.815 65 N HA -0.232 4.508 4.740 0.000 0.000 0.247 65 N C -0.269 175.242 175.510 0.002 0.000 1.030 65 N CA 1.304 54.347 53.050 -0.012 0.000 0.881 65 N CB -1.705 36.779 38.487 -0.005 0.000 1.134 65 N HN 0.750 nan 8.380 nan 0.000 0.582 66 L N -0.143 121.066 121.223 -0.023 0.000 2.334 66 L HA 0.404 4.744 4.340 0.000 0.000 0.286 66 L C 1.774 178.686 176.870 0.069 0.000 1.108 66 L CA 0.194 55.043 54.840 0.015 0.000 0.875 66 L CB 0.767 42.762 42.059 -0.106 0.000 1.246 66 L HN 0.258 nan 8.230 nan 0.000 0.439 67 G N 3.258 112.121 108.800 0.106 0.000 2.490 67 G HA2 0.004 3.965 3.960 0.000 0.000 0.211 67 G HA3 0.004 3.965 3.960 0.000 0.000 0.211 67 G C 0.423 175.415 174.900 0.152 0.000 1.159 67 G CA -0.166 44.995 45.100 0.101 0.000 0.819 67 G HN 0.313 nan 8.290 nan 0.000 0.539 68 L N 1.464 122.797 121.223 0.183 0.000 2.342 68 L HA 0.376 4.716 4.340 0.000 0.000 0.285 68 L C 0.149 177.147 176.870 0.213 0.000 1.095 68 L CA -0.268 54.678 54.840 0.177 0.000 0.843 68 L CB 1.165 43.324 42.059 0.166 0.000 1.201 68 L HN 0.215 nan 8.230 nan 0.000 0.445 69 Q N 4.135 123.951 119.800 0.025 0.000 2.331 69 Q HA 0.681 5.021 4.340 0.000 0.000 0.257 69 Q C -0.994 174.762 176.000 -0.406 0.000 0.957 69 Q CA -0.572 54.971 55.803 -0.432 0.000 0.923 69 Q CB 1.176 29.607 28.738 -0.513 0.000 1.212 69 Q HN 0.781 nan 8.270 nan 0.000 0.443 70 A N 4.181 126.739 122.820 -0.437 0.000 2.317 70 A HA 0.662 4.982 4.320 0.000 0.000 0.327 70 A C -1.456 175.814 177.584 -0.524 0.000 1.178 70 A CA -0.521 51.272 52.037 -0.407 0.000 0.817 70 A CB 0.577 19.560 19.000 -0.029 0.000 1.189 70 A HN 0.722 nan 8.150 nan 0.000 0.489 71 F N 2.464 122.287 119.950 -0.213 0.000 2.325 71 F HA 0.439 4.966 4.527 0.000 0.000 0.369 71 F C -0.058 175.701 175.800 -0.068 0.000 1.095 71 F CA -0.658 57.285 58.000 -0.096 0.000 1.082 71 F CB 1.203 40.149 39.000 -0.091 0.000 1.289 71 F HN 0.344 nan 8.300 nan 0.000 0.462 72 I N 4.179 124.883 120.570 0.223 0.000 2.312 72 I HA 0.390 4.561 4.170 0.000 0.000 0.290 72 I C 0.008 176.249 176.117 0.206 0.000 1.008 72 I CA -0.695 60.728 61.300 0.205 0.000 1.226 72 I CB 1.060 39.234 38.000 0.290 0.000 1.371 72 I HN 0.365 nan 8.210 nan 0.000 0.468 73 R N 5.419 126.006 120.500 0.145 0.000 2.196 73 R HA 0.508 4.849 4.340 0.000 0.000 0.340 73 R C -0.632 175.737 176.300 0.115 0.000 1.043 73 R CA -0.443 55.735 56.100 0.130 0.000 0.883 73 R CB 1.174 31.521 30.300 0.078 0.000 1.078 73 R HN 0.400 nan 8.270 nan 0.000 0.462 74 V N 1.178 121.178 119.914 0.143 0.000 3.096 74 V HA 0.428 4.548 4.120 0.000 0.000 0.319 74 V C 0.153 176.271 176.094 0.041 0.000 1.082 74 V CA -0.698 61.644 62.300 0.071 0.000 1.022 74 V CB 1.937 33.786 31.823 0.043 0.000 1.103 74 V HN 0.660 nan 8.190 nan 0.000 0.455 75 S N 1.373 117.051 115.700 -0.036 0.000 2.733 75 S HA 0.586 5.056 4.470 0.000 0.000 0.294 75 S C -0.894 173.643 174.600 -0.106 0.000 1.149 75 S CA -0.395 57.787 58.200 -0.030 0.000 1.034 75 S CB 0.866 64.057 63.200 -0.015 0.000 1.015 75 S HN 0.506 nan 8.310 nan 0.000 0.486 76 I N 3.730 124.244 120.570 -0.093 0.000 2.945 76 I HA 0.426 4.596 4.170 0.000 0.000 0.292 76 I C 0.839 176.915 176.117 -0.069 0.000 1.093 76 I CA -0.328 60.871 61.300 -0.168 0.000 1.336 76 I CB 0.708 38.646 38.000 -0.104 0.000 1.435 76 I HN 0.698 nan 8.210 nan 0.000 0.593 77 R N 2.825 123.291 120.500 -0.057 0.000 2.582 77 R HA 0.185 4.525 4.340 0.000 0.000 0.271 77 R C -0.187 176.128 176.300 0.025 0.000 1.078 77 R CA -0.546 55.556 56.100 0.003 0.000 1.127 77 R CB 0.511 30.840 30.300 0.047 0.000 1.038 77 R HN 0.276 nan 8.270 nan 0.000 0.500 78 K N 2.578 122.995 120.400 0.029 0.000 2.187 78 K HA 0.278 4.598 4.320 0.000 0.000 0.242 78 K C -1.376 175.250 176.600 0.042 0.000 1.179 78 K CA 0.130 56.436 56.287 0.032 0.000 1.097 78 K CB 0.235 32.748 32.500 0.021 0.000 1.634 78 K HN 0.637 nan 8.250 nan 0.000 0.335 79 A N 2.154 125.010 122.820 0.060 0.000 2.504 79 A HA 0.530 4.850 4.320 0.000 0.000 0.285 79 A C -1.122 176.507 177.584 0.075 0.000 1.261 79 A CA -0.767 51.312 52.037 0.070 0.000 0.741 79 A CB 1.009 20.072 19.000 0.104 0.000 1.327 79 A HN 0.389 nan 8.150 nan 0.000 0.441 80 K N 0.404 120.846 120.400 0.069 0.000 2.183 80 K HA 0.391 4.711 4.320 0.000 0.000 0.274 80 K C -0.862 175.793 176.600 0.092 0.000 1.009 80 K CA -0.004 56.322 56.287 0.064 0.000 0.888 80 K CB 0.353 32.876 32.500 0.039 0.000 1.078 80 K HN 0.598 nan 8.250 nan 0.000 0.459 81 D N 2.040 122.494 120.400 0.090 0.000 3.059 81 D HA -0.245 4.395 4.640 0.000 0.000 0.220 81 D C 0.651 177.047 176.300 0.160 0.000 1.169 81 D CA 1.128 55.192 54.000 0.107 0.000 0.902 81 D CB -1.190 39.666 40.800 0.093 0.000 1.116 81 D HN 0.647 nan 8.370 nan 0.000 0.417 82 A N 0.270 123.190 122.820 0.167 0.000 1.930 82 A HA -0.112 4.208 4.320 0.000 0.000 0.217 82 A C 2.233 179.872 177.584 0.092 0.000 1.175 82 A CA 1.443 53.578 52.037 0.163 0.000 0.627 82 A CB -0.150 18.928 19.000 0.129 0.000 0.815 82 A HN 0.291 nan 8.150 nan 0.000 0.443 83 R N -0.657 119.902 120.500 0.098 0.000 2.189 83 R HA -0.049 4.291 4.340 0.000 0.000 0.218 83 R C 1.864 178.224 176.300 0.099 0.000 1.074 83 R CA 1.286 57.454 56.100 0.114 0.000 0.991 83 R CB -0.097 30.315 30.300 0.186 0.000 0.883 83 R HN 0.529 nan 8.270 nan 0.000 0.457 84 E N 0.480 120.733 120.200 0.089 0.000 2.021 84 E HA -0.110 4.240 4.350 0.000 0.000 0.189 84 E C 1.504 178.128 176.600 0.039 0.000 0.980 84 E CA 1.157 57.590 56.400 0.055 0.000 0.803 84 E CB -0.099 29.635 29.700 0.056 0.000 0.766 84 E HN 0.154 nan 8.360 nan 0.000 0.449 85 D N 0.242 120.702 120.400 0.101 0.000 2.116 85 D HA -0.199 4.441 4.640 0.000 0.000 0.193 85 D C 1.737 178.121 176.300 0.139 0.000 0.998 85 D CA 0.840 54.924 54.000 0.141 0.000 0.836 85 D CB -0.483 40.462 40.800 0.243 0.000 0.951 85 D HN 0.082 nan 8.370 nan 0.000 0.449 86 F N 1.777 121.650 119.950 -0.128 0.000 2.043 86 F HA -0.234 4.293 4.527 0.000 0.000 0.297 86 F C 2.312 177.861 175.800 -0.418 0.000 1.121 86 F CA 1.779 59.484 58.000 -0.493 0.000 1.199 86 F CB -0.722 37.940 39.000 -0.563 0.000 0.968 86 F HN -0.030 nan 8.300 nan 0.000 0.478 87 A N 0.517 123.137 122.820 -0.333 0.000 1.873 87 A HA -0.201 4.119 4.320 0.000 0.000 0.218 87 A C 2.449 179.797 177.584 -0.394 0.000 1.193 87 A CA 2.648 54.459 52.037 -0.377 0.000 0.629 87 A CB -1.759 17.150 19.000 -0.151 0.000 0.826 87 A HN 0.602 nan 8.150 nan 0.000 0.447 88 A N -0.757 121.905 122.820 -0.264 0.000 1.940 88 A HA -0.092 4.229 4.320 0.000 0.000 0.219 88 A C 2.436 179.792 177.584 -0.379 0.000 1.176 88 A CA 2.249 54.142 52.037 -0.241 0.000 0.631 88 A CB -0.836 18.084 19.000 -0.133 0.000 0.814 88 A HN 0.511 nan 8.150 nan 0.000 0.446 89 S N -0.383 115.009 115.700 -0.513 0.000 2.345 89 S HA -0.116 4.354 4.470 0.000 0.000 0.220 89 S C 1.818 175.541 174.600 -1.463 0.000 1.031 89 S CA 1.409 59.095 58.200 -0.857 0.000 0.996 89 S CB -0.560 62.204 63.200 -0.727 0.000 0.882 89 S HN 0.353 nan 8.310 nan 0.000 0.445 90 V N 2.207 121.298 119.914 -1.371 0.000 2.720 90 V HA -0.120 4.001 4.120 0.000 0.000 0.256 90 V C 2.264 178.045 176.094 -0.521 0.000 1.082 90 V CA 1.417 63.111 62.300 -1.009 0.000 1.101 90 V CB -0.774 30.589 31.823 -0.767 0.000 0.693 90 V HN 0.366 nan 8.190 nan 0.000 0.479 91 R N 0.026 120.240 120.500 -0.477 0.000 2.235 91 R HA -0.044 4.296 4.340 0.000 0.000 0.213 91 R C 1.954 178.117 176.300 -0.229 0.000 1.059 91 R CA 0.778 56.711 56.100 -0.279 0.000 0.997 91 R CB -0.109 30.054 30.300 -0.229 0.000 0.884 91 R HN 0.471 nan 8.270 nan 0.000 0.462 92 K N -0.798 119.396 120.400 -0.344 0.000 2.374 92 K HA 0.037 4.357 4.320 0.000 0.000 0.196 92 K C -0.479 176.118 176.600 -0.005 0.000 1.023 92 K CA -0.055 56.117 56.287 -0.192 0.000 1.103 92 K CB 0.533 32.908 32.500 -0.209 0.000 0.848 92 K HN 0.026 nan 8.250 nan 0.000 0.528 93 W N 1.905 123.195 121.300 -0.017 0.000 2.317 93 W HA 0.246 4.907 4.660 0.000 0.000 0.327 93 W C -2.225 174.263 176.519 -0.052 0.000 1.036 93 W CA -2.922 54.430 57.345 0.012 0.000 1.419 93 W CB 0.481 29.997 29.460 0.095 0.000 1.253 93 W HN -0.055 nan 8.180 nan 0.000 0.392 94 P HA -0.228 nan 4.420 nan 0.000 0.219 94 P C 1.588 178.855 177.300 -0.056 0.000 1.146 94 P CA 1.913 65.032 63.100 0.031 0.000 0.808 94 P CB 0.300 32.012 31.700 0.019 0.000 0.779 95 E N -0.375 119.734 120.200 -0.151 0.000 2.268 95 E HA -0.056 4.294 4.350 0.000 0.000 0.195 95 E C 0.332 176.680 176.600 -0.420 0.000 0.995 95 E CA 0.772 56.908 56.400 -0.441 0.000 0.836 95 E CB -0.754 28.454 29.700 -0.821 0.000 0.763 95 E HN 0.093 nan 8.360 nan 0.000 0.491 96 V N 2.319 122.122 119.914 -0.184 0.000 2.364 96 V HA 0.058 4.178 4.120 0.000 0.000 0.272 96 V C 1.066 177.153 176.094 -0.011 0.000 1.036 96 V CA -0.334 61.929 62.300 -0.062 0.000 0.880 96 V CB 1.177 33.065 31.823 0.108 0.000 0.991 96 V HN 0.001 nan 8.190 nan 0.000 0.460 97 L N 3.568 124.792 121.223 0.003 0.000 2.168 97 L HA 0.159 4.499 4.340 0.000 0.000 0.203 97 L C 1.203 178.082 176.870 0.015 0.000 1.078 97 L CA 1.163 56.026 54.840 0.039 0.000 0.780 97 L CB -0.146 41.985 42.059 0.120 0.000 0.939 97 L HN 0.852 nan 8.230 nan 0.000 0.451 98 S N -2.666 113.044 115.700 0.017 0.000 2.632 98 S HA 0.678 5.149 4.470 0.000 0.000 0.289 98 S C -1.004 173.521 174.600 -0.126 0.000 1.115 98 S CA -1.050 57.106 58.200 -0.074 0.000 0.889 98 S CB 2.149 65.407 63.200 0.096 0.000 1.116 98 S HN 0.058 nan 8.310 nan 0.000 0.486 99 C N 1.769 120.795 119.300 -0.458 0.000 3.050 99 C HA 0.705 5.166 4.460 0.000 0.000 0.416 99 C C -2.312 172.380 174.990 -0.498 0.000 0.994 99 C CA -0.571 58.290 59.018 -0.262 0.000 1.222 99 C CB -0.666 26.991 27.740 -0.137 0.000 1.612 99 C HN 0.800 nan 8.230 nan 0.000 0.550 100 F N 4.244 124.327 119.950 0.222 0.000 2.547 100 F HA 0.669 5.196 4.527 0.000 0.000 0.316 100 F C 0.532 176.433 175.800 0.167 0.000 1.121 100 F CA -0.368 57.734 58.000 0.171 0.000 0.911 100 F CB 1.759 40.815 39.000 0.093 0.000 1.179 100 F HN 0.806 nan 8.300 nan 0.000 0.443 101 A N 5.142 128.090 122.820 0.214 0.000 2.350 101 A HA 0.661 4.982 4.320 0.000 0.000 0.293 101 A C -0.579 176.942 177.584 -0.105 0.000 1.231 101 A CA -0.230 51.659 52.037 -0.247 0.000 0.883 101 A CB -0.197 18.587 19.000 -0.360 0.000 1.133 101 A HN 0.785 nan 8.150 nan 0.000 0.533 102 L N 1.698 122.849 121.223 -0.120 0.000 2.332 102 L HA 0.449 4.789 4.340 0.000 0.000 0.269 102 L C 0.822 177.641 176.870 -0.085 0.000 1.016 102 L CA -0.735 54.069 54.840 -0.059 0.000 0.809 102 L CB 1.819 43.865 42.059 -0.021 0.000 1.280 102 L HN 0.590 nan 8.230 nan 0.000 0.447 103 T N 0.564 115.080 114.554 -0.062 0.000 2.868 103 T HA 0.530 4.881 4.350 0.000 0.000 0.292 103 T C 0.300 174.970 174.700 -0.050 0.000 1.028 103 T CA 0.755 62.822 62.100 -0.056 0.000 1.059 103 T CB 1.302 70.142 68.868 -0.047 0.000 0.991 103 T HN 0.958 nan 8.240 nan 0.000 0.531 104 G N 1.893 110.667 108.800 -0.044 0.000 2.500 104 G HA2 -0.149 3.811 3.960 0.000 0.000 0.209 104 G HA3 -0.149 3.811 3.960 0.000 0.000 0.209 104 G C 0.476 175.356 174.900 -0.033 0.000 1.283 104 G CA 0.132 45.211 45.100 -0.036 0.000 0.960 104 G HN 0.623 nan 8.290 nan 0.000 0.528 105 E N -0.213 119.972 120.200 -0.025 0.000 2.110 105 E HA 0.040 4.390 4.350 0.000 0.000 0.193 105 E C 1.203 177.793 176.600 -0.017 0.000 0.988 105 E CA 1.391 57.780 56.400 -0.019 0.000 0.804 105 E CB -0.104 29.588 29.700 -0.013 0.000 0.745 105 E HN 0.447 nan 8.360 nan 0.000 0.458 106 T N 2.125 116.670 114.554 -0.016 0.000 2.779 106 T HA 0.008 4.358 4.350 0.000 0.000 0.296 106 T C 0.169 174.852 174.700 -0.028 0.000 0.938 106 T CA -0.361 61.738 62.100 -0.002 0.000 1.119 106 T CB 0.864 69.740 68.868 0.013 0.000 0.891 106 T HN 0.024 nan 8.240 nan 0.000 0.526 107 D N 1.784 122.171 120.400 -0.022 0.000 2.103 107 D HA 0.017 4.657 4.640 0.000 0.000 0.199 107 D C 0.020 176.153 176.300 -0.278 0.000 0.978 107 D CA 1.532 55.460 54.000 -0.119 0.000 0.829 107 D CB 0.157 40.950 40.800 -0.012 0.000 0.981 107 D HN 0.549 nan 8.370 nan 0.000 0.464 108 Y N -1.093 119.239 120.300 0.054 0.000 2.524 108 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 108 Y C -0.849 175.142 175.900 0.152 0.000 1.005 108 Y CA -1.206 56.970 58.100 0.126 0.000 1.025 108 Y CB 2.122 40.686 38.460 0.174 0.000 1.275 108 Y HN -0.264 nan 8.280 nan 0.000 0.460 109 L N 3.713 125.162 121.223 0.377 0.000 2.406 109 L HA 0.703 5.043 4.340 0.000 0.000 0.272 109 L C -2.056 175.025 176.870 0.353 0.000 0.980 109 L CA -0.840 54.190 54.840 0.316 0.000 0.831 109 L CB 1.251 43.459 42.059 0.248 0.000 1.253 109 L HN 0.473 nan 8.230 nan 0.000 0.406 110 L N 4.201 125.620 121.223 0.328 0.000 2.329 110 L HA 0.590 4.930 4.340 0.000 0.000 0.279 110 L C -0.139 176.905 176.870 0.290 0.000 1.014 110 L CA -0.179 54.832 54.840 0.285 0.000 0.814 110 L CB 1.659 43.889 42.059 0.285 0.000 1.257 110 L HN 0.638 nan 8.230 nan 0.000 0.424 111 Q N 2.395 122.322 119.800 0.210 0.000 2.394 111 Q HA 0.789 5.129 4.340 0.000 0.000 0.259 111 Q C -1.268 174.636 176.000 -0.161 0.000 1.021 111 Q CA -0.467 55.336 55.803 -0.001 0.000 0.805 111 Q CB 1.399 30.219 28.738 0.137 0.000 1.226 111 Q HN 0.830 nan 8.270 nan 0.000 0.476 112 A N 3.598 126.266 122.820 -0.253 0.000 2.384 112 A HA 0.832 5.152 4.320 0.000 0.000 0.312 112 A C -1.616 175.645 177.584 -0.539 0.000 1.113 112 A CA -0.550 51.305 52.037 -0.303 0.000 0.779 112 A CB 1.047 19.946 19.000 -0.168 0.000 1.307 112 A HN 0.682 nan 8.150 nan 0.000 0.436 113 F N -0.041 119.586 119.950 -0.538 0.000 2.508 113 F HA 0.781 5.308 4.527 0.000 0.000 0.325 113 F C -0.622 174.707 175.800 -0.785 0.000 1.090 113 F CA -0.278 57.474 58.000 -0.413 0.000 0.945 113 F CB 1.980 40.821 39.000 -0.265 0.000 1.156 113 F HN 0.475 nan 8.300 nan 0.000 0.463 114 F N -0.368 119.702 119.950 0.200 0.000 2.643 114 F HA 0.357 4.884 4.527 0.000 0.000 0.314 114 F C 1.057 176.924 175.800 0.113 0.000 1.096 114 F CA -0.817 57.262 58.000 0.131 0.000 0.953 114 F CB 1.438 40.546 39.000 0.179 0.000 1.345 114 F HN 0.370 nan 8.300 nan 0.000 0.468 115 T N -0.515 114.206 114.554 0.279 0.000 2.643 115 T HA -0.012 4.338 4.350 0.000 0.000 0.264 115 T C -0.255 174.529 174.700 0.140 0.000 1.045 115 T CA 1.815 64.008 62.100 0.155 0.000 1.155 115 T CB -0.397 68.538 68.868 0.112 0.000 0.863 115 T HN 0.738 nan 8.240 nan 0.000 0.420 119 A N 0.788 123.686 122.820 0.129 0.000 1.909 119 A HA -0.239 4.081 4.320 0.000 0.000 0.221 119 A C 1.964 179.646 177.584 0.163 0.000 1.223 119 A CA 2.229 54.387 52.037 0.201 0.000 0.658 119 A CB -1.181 17.991 19.000 0.287 0.000 0.831 119 A HN 0.393 nan 8.150 nan 0.000 0.462 120 F N 1.268 121.109 119.950 -0.181 0.000 2.069 120 F HA -0.194 4.333 4.527 0.001 0.000 0.298 120 F C 2.720 178.425 175.800 -0.159 0.000 1.113 120 F CA 2.025 59.712 58.000 -0.522 0.000 1.214 120 F CB -0.557 38.176 39.000 -0.445 0.000 0.978 120 F HN 0.230 nan 8.300 nan 0.000 0.474 121 S N -0.919 114.824 115.700 0.071 0.000 2.372 121 S HA -0.368 4.102 4.470 0.000 0.000 0.227 121 S C 1.878 176.445 174.600 -0.056 0.000 1.044 121 S CA 1.821 60.029 58.200 0.012 0.000 1.050 121 S CB -0.919 62.325 63.200 0.072 0.000 0.901 121 S HN 0.657 nan 8.310 nan 0.000 0.447 122 H N 0.402 119.440 119.070 -0.052 0.000 2.352 122 H HA -0.098 4.458 4.556 0.000 0.000 0.299 122 H C 1.833 177.113 175.328 -0.079 0.000 1.097 122 H CA 1.874 57.896 56.048 -0.042 0.000 1.311 122 H CB -0.447 29.325 29.762 0.016 0.000 1.377 122 H HN 0.374 nan 8.280 nan 0.000 0.504 123 F N 0.341 120.168 119.950 -0.205 0.000 2.026 123 F HA -0.217 4.310 4.527 0.000 0.000 0.296 123 F C 2.292 177.816 175.800 -0.459 0.000 1.133 123 F CA 1.787 59.604 58.000 -0.305 0.000 1.188 123 F CB -1.005 37.867 39.000 -0.213 0.000 0.968 123 F HN 0.056 nan 8.300 nan 0.000 0.476 124 V N 0.550 120.065 119.914 -0.665 0.000 2.233 124 V HA -0.328 3.793 4.120 0.000 0.000 0.247 124 V C 2.473 178.256 176.094 -0.517 0.000 1.050 124 V CA 2.060 63.938 62.300 -0.703 0.000 1.010 124 V CB -0.993 30.483 31.823 -0.580 0.000 0.637 124 V HN 0.335 nan 8.190 nan 0.000 0.444 125 L N 0.136 121.136 121.223 -0.372 0.000 2.046 125 L HA -0.132 4.208 4.340 0.000 0.000 0.208 125 L C 1.750 178.438 176.870 -0.304 0.000 1.077 125 L CA 1.911 56.590 54.840 -0.268 0.000 0.747 125 L CB -0.816 41.135 42.059 -0.180 0.000 0.896 125 L HN 0.396 nan 8.230 nan 0.000 0.432 126 D N -2.476 117.669 120.400 -0.426 0.000 2.368 126 D HA 0.117 4.757 4.640 0.000 0.000 0.218 126 D C 1.233 177.307 176.300 -0.377 0.000 1.112 126 D CA 0.375 54.134 54.000 -0.402 0.000 0.834 126 D CB 0.903 41.351 40.800 -0.586 0.000 0.953 126 D HN 0.261 nan 8.370 nan 0.000 0.505 127 T N -0.549 113.715 114.554 -0.485 0.000 3.689 127 T HA -0.007 4.344 4.350 0.000 0.000 0.293 127 T C 1.290 175.635 174.700 -0.591 0.000 0.955 127 T CA -0.298 61.492 62.100 -0.516 0.000 1.130 127 T CB 0.068 68.499 68.868 -0.728 0.000 1.138 127 T HN -0.053 nan 8.240 nan 0.000 0.477 128 L N 2.085 122.729 121.223 -0.965 0.000 1.976 128 L HA 0.231 4.571 4.340 0.000 0.000 0.209 128 L C 1.978 178.720 176.870 -0.213 0.000 1.071 128 L CA 1.866 56.313 54.840 -0.654 0.000 0.746 128 L CB -0.675 40.931 42.059 -0.755 0.000 0.890 128 L HN 0.271 nan 8.230 nan 0.000 0.432 129 L N -0.711 120.363 121.223 -0.249 0.000 2.291 129 L HA -0.084 4.256 4.340 0.000 0.000 0.214 129 L C 2.573 179.409 176.870 -0.057 0.000 1.120 129 L CA 1.070 55.838 54.840 -0.121 0.000 0.799 129 L CB -0.653 41.324 42.059 -0.137 0.000 0.925 129 L HN 0.531 nan 8.230 nan 0.000 0.446 130 S N -1.619 114.035 115.700 -0.077 0.000 2.406 130 S HA -0.164 4.306 4.470 0.000 0.000 0.228 130 S C 1.200 175.839 174.600 0.064 0.000 1.020 130 S CA 0.045 58.231 58.200 -0.024 0.000 0.965 130 S CB -0.456 62.707 63.200 -0.061 0.000 0.798 130 S HN 0.427 nan 8.310 nan 0.000 0.488 131 H N 2.453 121.539 119.070 0.028 0.000 3.094 131 H HA -0.040 4.516 4.556 0.000 0.000 0.320 131 H C 1.576 176.922 175.328 0.031 0.000 1.000 131 H CA 1.463 57.560 56.048 0.082 0.000 1.413 131 H CB 0.528 30.408 29.762 0.195 0.000 1.405 131 H HN 0.725 nan 8.280 nan 0.000 0.586 132 H N 2.822 121.887 119.070 -0.009 0.000 2.353 132 H HA -0.050 4.507 4.556 0.000 0.000 0.300 132 H C 1.929 177.365 175.328 0.179 0.000 1.090 132 H CA 1.535 57.615 56.048 0.053 0.000 1.327 132 H CB -0.520 29.217 29.762 -0.042 0.000 1.383 132 H HN 0.626 nan 8.280 nan 0.000 0.508 133 G N 0.864 109.525 108.800 -0.232 0.000 2.534 133 G HA2 -0.029 3.932 3.960 0.000 0.000 0.217 133 G HA3 -0.029 3.932 3.960 0.000 0.000 0.217 133 G C 0.194 175.013 174.900 -0.134 0.000 1.128 133 G CA 0.438 45.452 45.100 -0.143 0.000 0.784 133 G HN 0.322 nan 8.290 nan 0.000 0.542 134 V N 1.268 121.139 119.914 -0.072 0.000 2.415 134 V HA 0.070 4.191 4.120 0.000 0.000 0.267 134 V C 1.254 177.304 176.094 -0.073 0.000 1.042 134 V CA 0.226 62.426 62.300 -0.165 0.000 1.000 134 V CB 1.221 32.998 31.823 -0.075 0.000 1.015 134 V HN 0.479 nan 8.190 nan 0.000 0.478 135 Q N 3.181 122.927 119.800 -0.090 0.000 2.259 135 Q HA 0.059 4.400 4.340 0.000 0.000 0.201 135 Q C 0.136 176.114 176.000 -0.036 0.000 0.938 135 Q CA 0.744 56.523 55.803 -0.040 0.000 0.872 135 Q CB 0.623 29.342 28.738 -0.031 0.000 0.971 135 Q HN 0.787 nan 8.270 nan 0.000 0.494 136 D N -1.139 119.232 120.400 -0.049 0.000 2.803 136 D HA 0.553 5.193 4.640 0.000 0.000 0.218 136 D C -1.986 174.299 176.300 -0.024 0.000 1.245 136 D CA -0.202 53.781 54.000 -0.028 0.000 0.821 136 D CB 2.193 42.984 40.800 -0.015 0.000 1.626 136 D HN 0.212 nan 8.370 nan 0.000 0.487 137 A N 2.498 125.314 122.820 -0.007 0.000 2.435 137 A HA 0.788 5.108 4.320 0.000 0.000 0.304 137 A C -1.316 176.290 177.584 0.037 0.000 1.064 137 A CA -0.597 51.451 52.037 0.018 0.000 0.727 137 A CB 1.970 20.972 19.000 0.004 0.000 1.284 137 A HN 0.390 nan 8.150 nan 0.000 0.415 138 Q N 1.029 120.865 119.800 0.059 0.000 2.331 138 Q HA 0.543 4.884 4.340 0.000 0.000 0.249 138 Q C -1.514 174.520 176.000 0.056 0.000 0.913 138 Q CA -0.292 55.545 55.803 0.056 0.000 0.874 138 Q CB 1.618 30.379 28.738 0.038 0.000 1.384 138 Q HN 1.015 nan 8.270 nan 0.000 0.427 139 S N 1.567 117.289 115.700 0.037 0.000 2.526 139 S HA 0.847 5.318 4.470 0.000 0.000 0.293 139 S C -0.658 173.757 174.600 -0.308 0.000 1.092 139 S CA -0.664 57.490 58.200 -0.077 0.000 0.980 139 S CB 2.077 65.303 63.200 0.044 0.000 1.048 139 S HN 0.441 nan 8.310 nan 0.000 0.483 140 S N 0.966 116.433 115.700 -0.388 0.000 2.607 140 S HA 0.804 5.275 4.470 0.000 0.000 0.303 140 S C -1.317 172.876 174.600 -0.679 0.000 1.086 140 S CA -0.642 57.337 58.200 -0.368 0.000 0.995 140 S CB 0.512 63.674 63.200 -0.064 0.000 1.084 140 S HN 0.617 nan 8.310 nan 0.000 0.507 141 F N 0.486 120.407 119.950 -0.049 0.000 2.532 141 F HA 0.449 4.976 4.527 0.000 0.000 0.321 141 F C -0.126 175.658 175.800 -0.026 0.000 1.089 141 F CA -1.051 56.884 58.000 -0.108 0.000 0.926 141 F CB 1.173 40.069 39.000 -0.173 0.000 1.168 141 F HN 0.164 nan 8.300 nan 0.000 0.459 142 V N 4.841 124.826 119.914 0.118 0.000 2.415 142 V HA 0.028 4.148 4.120 0.000 0.000 0.267 142 V C 1.037 177.188 176.094 0.094 0.000 1.042 142 V CA 0.210 62.575 62.300 0.108 0.000 1.000 142 V CB 0.431 32.285 31.823 0.051 0.000 1.015 142 V HN 0.778 nan 8.190 nan 0.000 0.478 143 L N 3.619 124.894 121.223 0.088 0.000 2.131 143 L HA 0.153 4.493 4.340 0.000 0.000 0.206 143 L C 1.145 178.046 176.870 0.052 0.000 1.087 143 L CA 1.147 56.023 54.840 0.060 0.000 0.767 143 L CB 0.015 42.106 42.059 0.052 0.000 0.917 143 L HN 0.573 nan 8.230 nan 0.000 0.441 144 K N 0.265 120.701 120.400 0.061 0.000 2.561 144 K HA 0.119 4.439 4.320 0.000 0.000 0.254 144 K C -1.111 175.530 176.600 0.068 0.000 0.942 144 K CA -0.477 55.844 56.287 0.056 0.000 0.818 144 K CB 1.734 34.261 32.500 0.045 0.000 1.306 144 K HN -0.154 nan 8.250 nan 0.000 0.435 145 E N 6.609 126.850 120.200 0.068 0.000 1.941 145 E HA 0.070 4.420 4.350 0.000 0.000 0.275 145 E C 0.791 177.439 176.600 0.079 0.000 1.113 145 E CA -0.387 56.062 56.400 0.082 0.000 0.878 145 E CB 0.416 30.165 29.700 0.081 0.000 1.070 145 E HN 0.528 nan 8.360 nan 0.000 0.399 146 I N 3.503 124.119 120.570 0.077 0.000 2.286 146 I HA -0.077 4.093 4.170 0.000 0.000 0.245 146 I C 0.982 177.144 176.117 0.074 0.000 1.104 146 I CA 1.392 62.731 61.300 0.064 0.000 1.397 146 I CB -0.636 37.395 38.000 0.052 0.000 1.072 146 I HN 0.512 nan 8.210 nan 0.000 0.417 147 K N -0.144 120.317 120.400 0.101 0.000 2.569 147 K HA 0.295 4.615 4.320 0.000 0.000 0.259 147 K C -1.625 175.092 176.600 0.196 0.000 0.932 147 K CA -0.519 55.836 56.287 0.113 0.000 0.833 147 K CB 1.703 34.246 32.500 0.073 0.000 1.340 147 K HN 0.016 nan 8.250 nan 0.000 0.429 148 H N 1.217 120.323 119.070 0.060 0.000 3.287 148 H HA 0.335 4.891 4.556 0.000 0.000 0.330 148 H C -2.031 173.333 175.328 0.061 0.000 1.064 148 H CA -0.064 56.028 56.048 0.073 0.000 1.544 148 H CB 1.728 31.548 29.762 0.098 0.000 1.918 148 H HN 0.620 nan 8.280 nan 0.000 0.477 149 T N 1.991 116.360 114.554 -0.308 0.000 2.896 149 T HA 0.324 4.675 4.350 0.000 0.000 0.297 149 T C 0.925 175.457 174.700 -0.280 0.000 1.108 149 T CA 0.100 62.044 62.100 -0.261 0.000 1.004 149 T CB 1.309 70.120 68.868 -0.095 0.000 1.159 149 T HN 0.682 nan 8.240 nan 0.000 0.499 150 T N -0.227 114.218 114.554 -0.183 0.000 3.060 150 T HA 0.246 4.596 4.350 0.000 0.000 0.249 150 T C 0.993 175.668 174.700 -0.041 0.000 1.079 150 T CA 0.083 62.127 62.100 -0.094 0.000 1.013 150 T CB 0.037 68.875 68.868 -0.050 0.000 0.975 150 T HN 0.442 nan 8.240 nan 0.000 0.518 151 S N 1.777 117.453 115.700 -0.040 0.000 2.430 151 S HA 0.446 4.916 4.470 0.000 0.000 0.282 151 S C 0.184 174.778 174.600 -0.010 0.000 1.186 151 S CA -0.798 57.394 58.200 -0.014 0.000 1.060 151 S CB -0.593 62.602 63.200 -0.009 0.000 0.966 151 S HN 0.444 nan 8.310 nan 0.000 0.501 152 L N 6.944 128.168 121.223 0.001 0.000 2.452 152 L HA 0.372 4.713 4.340 0.000 0.000 0.267 152 L C -1.539 175.338 176.870 0.012 0.000 1.188 152 L CA -1.787 53.053 54.840 0.001 0.000 0.821 152 L CB 0.121 42.187 42.059 0.012 0.000 1.102 152 L HN 0.505 nan 8.230 nan 0.000 0.470 153 P HA 0.138 nan 4.420 nan 0.000 0.275 153 P C -0.192 177.171 177.300 0.105 0.000 1.228 153 P CA -0.164 62.945 63.100 0.015 0.000 0.786 153 P CB 1.322 32.994 31.700 -0.046 0.000 0.927 154 L N 1.163 122.478 121.223 0.154 0.000 3.360 154 L HA 0.177 4.517 4.340 0.000 0.000 0.303 154 L C 1.377 178.352 176.870 0.176 0.000 1.218 154 L CA 0.078 55.045 54.840 0.212 0.000 1.059 154 L CB -0.201 41.912 42.059 0.091 0.000 1.468 154 L HN 0.142 nan 8.230 nan 0.000 0.614 155 N N 0.395 119.194 118.700 0.164 0.000 2.364 155 N HA -0.175 4.565 4.740 0.000 0.000 0.183 155 N C 1.716 177.291 175.510 0.107 0.000 1.022 155 N CA 1.022 54.130 53.050 0.097 0.000 0.883 155 N CB -0.193 38.335 38.487 0.069 0.000 0.965 155 N HN 0.444 nan 8.380 nan 0.000 0.438 156 H N -0.175 118.893 119.070 -0.003 0.000 2.562 156 H HA 0.066 4.622 4.556 0.000 0.000 0.272 156 H C 0.823 176.150 175.328 -0.003 0.000 1.019 156 H CA 0.543 56.589 56.048 -0.003 0.000 1.160 156 H CB -0.439 29.320 29.762 -0.005 0.000 1.334 156 H HN 0.290 nan 8.280 nan 0.000 0.611 157 L N 0.312 121.347 121.223 -0.314 0.000 2.766 157 L HA 0.270 4.610 4.340 0.000 0.000 0.242 157 L C 0.656 177.457 176.870 -0.115 0.000 1.136 157 L CA -0.124 54.552 54.840 -0.273 0.000 0.933 157 L CB 0.425 42.300 42.059 -0.306 0.000 1.241 157 L HN 0.039 nan 8.230 nan 0.000 0.522 158 L N 0.000 121.185 121.223 -0.064 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 158 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502