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 2p6s_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTLDKTDIK ILQVLQENGR LTNVELSERV ALSPSPCLRR LKQLEDAGIV DATA SEQUENCE RQYAALLSPE SVNLGLQAFI RVSIRKAKDA REDFAASVRK WPEVLSCFAL DATA SEQUENCE TGETDYLLQA FFTDXNAFSH FVLDTLLSHH GVQDAQSSFV LKEIKHTTSL DATA SEQUENCE PLNHLL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.003 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 4 L N -0.013 121.212 121.223 0.003 0.000 2.343 4 L HA 0.814 5.154 4.340 -0.000 0.000 0.275 4 L C -0.658 176.211 176.870 -0.001 0.000 1.056 4 L CA -0.574 54.267 54.840 0.001 0.000 0.804 4 L CB 1.836 43.897 42.059 0.003 0.000 1.203 4 L HN 0.504 nan 8.230 nan 0.000 0.440 5 T N 3.733 118.285 114.554 -0.003 0.000 2.795 5 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 5 T C -0.025 174.669 174.700 -0.009 0.000 0.980 5 T CA -0.400 61.696 62.100 -0.006 0.000 1.012 5 T CB 1.402 70.267 68.868 -0.006 0.000 0.936 5 T HN 0.441 nan 8.240 nan 0.000 0.457 6 L N 3.863 125.077 121.223 -0.015 0.000 2.307 6 L HA 0.561 4.901 4.340 -0.000 0.000 0.282 6 L C 0.233 177.090 176.870 -0.021 0.000 1.051 6 L CA -0.843 53.987 54.840 -0.017 0.000 0.804 6 L CB 0.926 42.969 42.059 -0.026 0.000 1.197 6 L HN 0.722 nan 8.230 nan 0.000 0.431 7 D N 0.697 121.087 120.400 -0.016 0.000 2.414 7 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 7 D C 0.633 176.924 176.300 -0.016 0.000 1.008 7 D CA -0.962 53.028 54.000 -0.015 0.000 1.001 7 D CB 1.220 42.014 40.800 -0.009 0.000 1.277 7 D HN 0.355 nan 8.370 nan 0.000 0.538 8 K N -0.357 120.034 120.400 -0.015 0.000 2.097 8 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 8 K C 1.539 178.134 176.600 -0.008 0.000 1.052 8 K CA 2.456 58.735 56.287 -0.013 0.000 0.932 8 K CB -0.434 32.060 32.500 -0.009 0.000 0.716 8 K HN 0.533 nan 8.250 nan 0.000 0.455 9 T N 1.212 115.763 114.554 -0.005 0.000 2.708 9 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 9 T C 1.185 175.886 174.700 0.001 0.000 1.037 9 T CA 1.577 63.677 62.100 -0.001 0.000 1.146 9 T CB -0.418 68.450 68.868 0.001 0.000 0.865 9 T HN 0.349 nan 8.240 nan 0.000 0.435 10 D N 1.199 121.598 120.400 -0.001 0.000 2.116 10 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 10 D C 2.074 178.375 176.300 0.001 0.000 0.998 10 D CA 0.956 54.956 54.000 0.001 0.000 0.836 10 D CB -0.430 40.369 40.800 -0.002 0.000 0.951 10 D HN 0.376 nan 8.370 nan 0.000 0.449 11 I N 0.628 121.193 120.570 -0.008 0.000 2.226 11 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 11 I C 2.444 178.562 176.117 0.002 0.000 1.100 11 I CA 0.826 62.120 61.300 -0.010 0.000 1.374 11 I CB -0.203 37.782 38.000 -0.025 0.000 1.057 11 I HN -0.080 nan 8.210 nan 0.000 0.413 12 K N 1.143 121.545 120.400 0.003 0.000 2.074 12 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 12 K C 2.009 178.619 176.600 0.017 0.000 1.048 12 K CA 1.651 57.944 56.287 0.009 0.000 0.926 12 K CB -0.474 32.031 32.500 0.008 0.000 0.713 12 K HN 0.363 nan 8.250 nan 0.000 0.444 13 I N 1.013 121.594 120.570 0.018 0.000 2.163 13 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 13 I C 2.336 178.476 176.117 0.039 0.000 1.085 13 I CA 1.161 62.479 61.300 0.029 0.000 1.347 13 I CB -0.393 37.625 38.000 0.030 0.000 1.044 13 I HN 0.082 nan 8.210 nan 0.000 0.408 14 L N 0.060 121.301 121.223 0.030 0.000 1.989 14 L HA -0.270 4.069 4.340 -0.000 0.000 0.211 14 L C 2.732 179.622 176.870 0.034 0.000 1.071 14 L CA 1.667 56.526 54.840 0.031 0.000 0.749 14 L CB -0.767 41.302 42.059 0.017 0.000 0.890 14 L HN 0.292 nan 8.230 nan 0.000 0.431 15 Q N -0.652 119.164 119.800 0.027 0.000 2.084 15 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 15 Q C 2.364 178.384 176.000 0.033 0.000 0.978 15 Q CA 1.521 57.341 55.803 0.028 0.000 0.844 15 Q CB -0.243 28.508 28.738 0.021 0.000 0.898 15 Q HN 0.361 nan 8.270 nan 0.000 0.426 16 V N 1.158 121.091 119.914 0.032 0.000 2.270 16 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 16 V C 2.230 178.351 176.094 0.046 0.000 1.043 16 V CA 1.506 63.826 62.300 0.034 0.000 1.014 16 V CB -0.526 31.314 31.823 0.028 0.000 0.645 16 V HN 0.345 nan 8.190 nan 0.000 0.447 17 L N -0.493 120.767 121.223 0.061 0.000 2.042 17 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 17 L C 2.751 179.677 176.870 0.093 0.000 1.076 17 L CA 1.668 56.565 54.840 0.094 0.000 0.749 17 L CB -0.651 41.493 42.059 0.142 0.000 0.893 17 L HN 0.411 nan 8.230 nan 0.000 0.432 18 Q N -0.485 119.356 119.800 0.069 0.000 2.152 18 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 18 Q C 2.036 178.071 176.000 0.058 0.000 0.985 18 Q CA 1.431 57.268 55.803 0.058 0.000 0.863 18 Q CB 0.034 28.799 28.738 0.045 0.000 0.904 18 Q HN 0.542 nan 8.270 nan 0.000 0.422 19 E N 0.088 120.319 120.200 0.051 0.000 2.099 19 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 19 E C 0.356 176.982 176.600 0.043 0.000 0.962 19 E CA 0.424 56.850 56.400 0.045 0.000 0.826 19 E CB 0.170 29.892 29.700 0.037 0.000 0.788 19 E HN 0.330 nan 8.360 nan 0.000 0.461 20 N N 1.219 119.945 118.700 0.043 0.000 2.816 20 N HA 0.180 4.920 4.740 -0.000 0.000 0.236 20 N C 0.685 176.224 175.510 0.048 0.000 1.076 20 N CA 0.032 53.104 53.050 0.037 0.000 0.902 20 N CB 1.470 39.972 38.487 0.024 0.000 1.149 20 N HN 0.052 nan 8.380 nan 0.000 0.506 21 G N 0.611 109.450 108.800 0.066 0.000 2.421 21 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 21 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 21 G C 1.272 176.188 174.900 0.025 0.000 1.143 21 G CA 0.172 45.338 45.100 0.109 0.000 0.784 21 G HN 0.351 nan 8.290 nan 0.000 0.541 22 R N -0.091 120.406 120.500 -0.004 0.000 2.391 22 R HA 0.325 4.665 4.340 -0.000 0.000 0.249 22 R C 0.159 176.426 176.300 -0.055 0.000 0.957 22 R CA -0.378 55.692 56.100 -0.050 0.000 1.093 22 R CB -0.313 29.970 30.300 -0.028 0.000 1.156 22 R HN 0.231 nan 8.270 nan 0.000 0.526 23 L N 1.393 122.590 121.223 -0.043 0.000 2.483 23 L HA 0.001 4.341 4.340 -0.000 0.000 0.275 23 L C 1.085 177.921 176.870 -0.057 0.000 1.220 23 L CA 0.295 55.113 54.840 -0.036 0.000 0.833 23 L CB 0.638 42.685 42.059 -0.019 0.000 1.102 23 L HN 0.235 nan 8.230 nan 0.000 0.490 24 T N -1.450 113.078 114.554 -0.043 0.000 2.828 24 T HA 0.041 4.391 4.350 -0.000 0.000 0.290 24 T C 0.830 175.506 174.700 -0.039 0.000 1.019 24 T CA -0.445 61.627 62.100 -0.045 0.000 1.031 24 T CB 0.836 69.684 68.868 -0.033 0.000 1.001 24 T HN 0.628 nan 8.240 nan 0.000 0.531 25 N N 0.113 118.790 118.700 -0.038 0.000 2.223 25 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 25 N C 1.572 177.072 175.510 -0.017 0.000 1.016 25 N CA 1.145 54.179 53.050 -0.027 0.000 0.863 25 N CB -0.441 38.031 38.487 -0.025 0.000 0.983 25 N HN 0.485 nan 8.380 nan 0.000 0.429 26 V N 0.672 120.576 119.914 -0.016 0.000 2.307 26 V HA -0.146 3.973 4.120 -0.000 0.000 0.245 26 V C 1.979 178.068 176.094 -0.009 0.000 1.045 26 V CA 1.646 63.940 62.300 -0.011 0.000 1.024 26 V CB -0.526 31.290 31.823 -0.011 0.000 0.651 26 V HN 0.377 nan 8.190 nan 0.000 0.449 27 E N -0.203 119.990 120.200 -0.012 0.000 2.153 27 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 27 E C 2.065 178.662 176.600 -0.005 0.000 0.988 27 E CA 1.307 57.702 56.400 -0.008 0.000 0.811 27 E CB -0.154 29.539 29.700 -0.011 0.000 0.746 27 E HN 0.423 nan 8.360 nan 0.000 0.466 28 L N 0.362 121.581 121.223 -0.006 0.000 2.131 28 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 28 L C 2.286 179.158 176.870 0.002 0.000 1.087 28 L CA 1.666 56.506 54.840 0.000 0.000 0.767 28 L CB -0.635 41.424 42.059 0.001 0.000 0.917 28 L HN -0.065 nan 8.230 nan 0.000 0.441 29 S N -0.090 115.609 115.700 -0.000 0.000 2.359 29 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 29 S C 1.250 175.851 174.600 0.001 0.000 1.035 29 S CA 1.327 59.528 58.200 0.001 0.000 1.018 29 S CB -0.485 62.714 63.200 -0.001 0.000 0.876 29 S HN 0.655 nan 8.310 nan 0.000 0.448 30 E N 0.425 120.625 120.200 0.000 0.000 2.594 30 E HA 0.218 4.568 4.350 -0.000 0.000 0.300 30 E C 0.789 177.390 176.600 0.002 0.000 1.568 30 E CA -0.134 56.266 56.400 0.000 0.000 1.811 30 E CB 0.232 29.932 29.700 -0.001 0.000 1.458 30 E HN 0.388 nan 8.360 nan 0.000 0.470 31 R N -0.550 119.952 120.500 0.003 0.000 2.470 31 R HA -0.045 4.295 4.340 -0.000 0.000 0.147 31 R C 0.869 177.173 176.300 0.006 0.000 0.919 31 R CA 0.479 56.582 56.100 0.005 0.000 2.076 31 R CB 0.542 30.846 30.300 0.006 0.000 1.612 31 R HN 0.182 nan 8.270 nan 0.000 0.505 32 V N -1.537 118.381 119.914 0.006 0.000 3.427 32 V HA 0.642 4.761 4.120 -0.000 0.000 0.305 32 V C 0.618 176.715 176.094 0.005 0.000 1.412 32 V CA 0.211 62.515 62.300 0.007 0.000 1.086 32 V CB 0.380 32.209 31.823 0.009 0.000 0.964 32 V HN 0.356 nan 8.190 nan 0.000 0.439 33 A N 0.324 123.146 122.820 0.004 0.000 2.800 33 A HA -0.132 4.188 4.320 -0.000 0.000 0.292 33 A C -0.271 177.315 177.584 0.003 0.000 1.474 33 A CA 1.359 53.397 52.037 0.003 0.000 0.744 33 A CB -2.166 16.836 19.000 0.002 0.000 1.044 33 A HN 0.729 nan 8.150 nan 0.000 0.489 34 L N 0.105 121.330 121.223 0.003 0.000 2.464 34 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 34 L C 0.503 177.375 176.870 0.002 0.000 0.965 34 L CA -0.709 54.132 54.840 0.003 0.000 0.833 34 L CB 2.316 44.377 42.059 0.004 0.000 1.296 34 L HN 0.398 nan 8.230 nan 0.000 0.405 35 S N 3.258 118.959 115.700 0.002 0.000 2.560 35 S HA 0.049 4.519 4.470 -0.000 0.000 0.284 35 S C -1.712 172.888 174.600 0.000 0.000 1.327 35 S CA -0.911 57.289 58.200 0.001 0.000 1.055 35 S CB 0.731 63.931 63.200 0.000 0.000 0.868 35 S HN 0.479 nan 8.310 nan 0.000 0.506 36 P HA -0.181 nan 4.420 nan 0.000 0.216 36 P C 1.757 179.056 177.300 -0.001 0.000 1.154 36 P CA 1.283 64.382 63.100 -0.002 0.000 0.865 36 P CB 0.050 31.747 31.700 -0.004 0.000 0.789 37 S N -1.044 114.656 115.700 -0.001 0.000 2.345 37 S HA -0.034 4.436 4.470 -0.000 0.000 0.220 37 S C -0.538 174.063 174.600 0.002 0.000 1.031 37 S CA 1.616 59.816 58.200 0.000 0.000 0.996 37 S CB -1.886 61.314 63.200 -0.000 0.000 0.882 37 S HN 0.055 nan 8.310 nan 0.000 0.445 38 P HA -0.076 nan 4.420 nan 0.000 0.214 38 P C 2.095 179.398 177.300 0.006 0.000 1.163 38 P CA 1.391 64.493 63.100 0.004 0.000 0.883 38 P CB -0.515 31.187 31.700 0.004 0.000 0.788 39 C N -0.657 118.647 119.300 0.006 0.000 2.391 39 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 39 C C 2.500 177.496 174.990 0.010 0.000 1.217 39 C CA 0.798 59.821 59.018 0.008 0.000 1.766 39 C CB -1.961 25.783 27.740 0.006 0.000 2.046 39 C HN 0.104 nan 8.230 nan 0.000 0.475 40 L N 1.464 122.691 121.223 0.006 0.000 1.971 40 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 40 L C 2.953 179.831 176.870 0.012 0.000 1.072 40 L CA 2.700 57.543 54.840 0.006 0.000 0.758 40 L CB -1.003 41.057 42.059 0.001 0.000 0.889 40 L HN 0.474 nan 8.230 nan 0.000 0.433 41 R N -1.021 119.486 120.500 0.011 0.000 2.080 41 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 41 R C 2.562 178.873 176.300 0.018 0.000 1.137 41 R CA 1.506 57.614 56.100 0.013 0.000 0.943 41 R CB -0.374 29.932 30.300 0.010 0.000 0.846 41 R HN 0.259 nan 8.270 nan 0.000 0.431 42 R N 0.802 121.312 120.500 0.017 0.000 2.103 42 R HA -0.184 4.155 4.340 -0.000 0.000 0.242 42 R C 2.267 178.583 176.300 0.028 0.000 1.142 42 R CA 1.565 57.676 56.100 0.019 0.000 0.960 42 R CB -0.717 29.592 30.300 0.016 0.000 0.858 42 R HN 0.302 nan 8.270 nan 0.000 0.439 43 L N 1.611 122.855 121.223 0.036 0.000 2.017 43 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 43 L C 2.335 179.245 176.870 0.067 0.000 1.073 43 L CA 2.074 56.949 54.840 0.058 0.000 0.745 43 L CB -0.635 41.463 42.059 0.064 0.000 0.894 43 L HN 0.075 nan 8.230 nan 0.000 0.432 44 K N -1.072 119.359 120.400 0.052 0.000 2.280 44 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 44 K C 1.954 178.577 176.600 0.040 0.000 1.047 44 K CA 1.451 57.769 56.287 0.051 0.000 0.942 44 K CB -0.074 32.447 32.500 0.036 0.000 0.739 44 K HN 0.553 nan 8.250 nan 0.000 0.457 45 Q N -0.018 119.801 119.800 0.031 0.000 2.331 45 Q HA -0.006 4.334 4.340 -0.000 0.000 0.203 45 Q C 1.871 177.884 176.000 0.021 0.000 0.944 45 Q CA 0.622 56.438 55.803 0.022 0.000 0.892 45 Q CB 0.214 28.962 28.738 0.017 0.000 0.983 45 Q HN 0.326 nan 8.270 nan 0.000 0.482 46 L N 0.068 121.308 121.223 0.027 0.000 2.162 46 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 46 L C 1.954 178.832 176.870 0.013 0.000 1.086 46 L CA 0.920 55.772 54.840 0.020 0.000 0.778 46 L CB -0.032 42.043 42.059 0.027 0.000 0.928 46 L HN 0.136 nan 8.230 nan 0.000 0.446 47 E N 0.087 120.305 120.200 0.031 0.000 2.047 47 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 47 E C 1.576 178.185 176.600 0.015 0.000 0.987 47 E CA 1.348 57.761 56.400 0.022 0.000 0.799 47 E CB -0.033 29.714 29.700 0.077 0.000 0.752 47 E HN 0.374 nan 8.360 nan 0.000 0.449 48 D N 0.208 120.621 120.400 0.022 0.000 2.178 48 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 48 D C 1.630 177.936 176.300 0.010 0.000 0.974 48 D CA 1.012 55.022 54.000 0.016 0.000 0.841 48 D CB -0.100 40.711 40.800 0.018 0.000 0.953 48 D HN 0.154 nan 8.370 nan 0.000 0.478 49 A N -0.556 122.269 122.820 0.008 0.000 2.167 49 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 49 A C 1.881 179.466 177.584 0.001 0.000 1.151 49 A CA 1.367 53.407 52.037 0.005 0.000 0.735 49 A CB -0.240 18.764 19.000 0.006 0.000 0.802 49 A HN 0.276 nan 8.150 nan 0.000 0.467 50 G N -0.955 107.843 108.800 -0.003 0.000 2.175 50 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 50 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 50 G C 0.861 175.751 174.900 -0.016 0.000 0.982 50 G CA 0.395 45.489 45.100 -0.009 0.000 0.641 50 G HN 0.284 nan 8.290 nan 0.000 0.527 51 I N 0.551 121.113 120.570 -0.014 0.000 2.110 51 I HA -0.014 4.156 4.170 -0.000 0.000 0.236 51 I C 1.719 177.813 176.117 -0.039 0.000 1.068 51 I CA 1.258 62.548 61.300 -0.016 0.000 1.333 51 I CB -1.243 36.752 38.000 -0.007 0.000 1.054 51 I HN 0.063 nan 8.210 nan 0.000 0.402 52 V N 3.711 123.587 119.914 -0.064 0.000 2.389 52 V HA 0.104 4.224 4.120 -0.000 0.000 0.264 52 V C 1.566 177.551 176.094 -0.181 0.000 1.049 52 V CA -0.186 62.025 62.300 -0.149 0.000 0.932 52 V CB 0.857 32.560 31.823 -0.200 0.000 1.011 52 V HN 0.437 nan 8.190 nan 0.000 0.475 53 R N 3.669 124.069 120.500 -0.167 0.000 2.223 53 R HA 0.265 4.604 4.340 -0.000 0.000 0.198 53 R C 0.583 176.795 176.300 -0.148 0.000 0.984 53 R CA 0.065 56.093 56.100 -0.120 0.000 1.018 53 R CB 0.653 30.916 30.300 -0.062 0.000 0.945 53 R HN 0.634 nan 8.270 nan 0.000 0.479 54 Q N 0.040 119.691 119.800 -0.248 0.000 2.599 54 Q HA 0.120 4.460 4.340 -0.000 0.000 0.248 54 Q C -1.974 173.863 176.000 -0.272 0.000 0.964 54 Q CA -0.630 55.053 55.803 -0.200 0.000 1.011 54 Q CB 1.203 29.898 28.738 -0.071 0.000 1.592 54 Q HN 0.200 nan 8.270 nan 0.000 0.443 55 Y N 0.904 121.210 120.300 0.010 0.000 2.350 55 Y HA 0.680 5.230 4.550 -0.000 0.000 0.340 55 Y C 0.386 176.289 175.900 0.005 0.000 1.006 55 Y CA 0.041 58.146 58.100 0.008 0.000 1.166 55 Y CB 1.813 40.276 38.460 0.005 0.000 1.168 55 Y HN 0.586 nan 8.280 nan 0.000 0.502 56 A N 2.217 125.118 122.820 0.136 0.000 2.386 56 A HA 0.862 5.182 4.320 -0.000 0.000 0.311 56 A C -0.885 176.733 177.584 0.057 0.000 1.068 56 A CA -0.815 51.265 52.037 0.073 0.000 0.743 56 A CB 0.787 19.810 19.000 0.039 0.000 1.258 56 A HN 0.808 nan 8.150 nan 0.000 0.429 57 A N 2.234 125.072 122.820 0.031 0.000 2.309 57 A HA 0.614 4.934 4.320 -0.000 0.000 0.290 57 A C -0.382 177.195 177.584 -0.011 0.000 1.206 57 A CA -0.183 51.859 52.037 0.009 0.000 0.850 57 A CB -0.309 18.690 19.000 -0.001 0.000 1.118 57 A HN 0.794 nan 8.150 nan 0.000 0.523 58 L N 3.610 124.823 121.223 -0.017 0.000 2.289 58 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 58 L C -0.237 176.592 176.870 -0.068 0.000 1.049 58 L CA -0.186 54.628 54.840 -0.044 0.000 0.804 58 L CB 1.044 43.083 42.059 -0.033 0.000 1.195 58 L HN 0.574 nan 8.230 nan 0.000 0.428 59 L N 1.393 122.553 121.223 -0.105 0.000 2.334 59 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 59 L C 0.378 177.160 176.870 -0.146 0.000 1.018 59 L CA -0.608 54.163 54.840 -0.114 0.000 0.811 59 L CB 1.897 43.881 42.059 -0.125 0.000 1.271 59 L HN 0.537 nan 8.230 nan 0.000 0.443 60 S N 0.992 116.621 115.700 -0.118 0.000 2.465 60 S HA 0.257 4.727 4.470 -0.000 0.000 0.279 60 S C -1.693 172.823 174.600 -0.140 0.000 1.201 60 S CA -1.367 56.765 58.200 -0.114 0.000 1.053 60 S CB 1.060 64.221 63.200 -0.066 0.000 0.953 60 S HN 0.335 nan 8.310 nan 0.000 0.488 61 P HA -0.118 nan 4.420 nan 0.000 0.215 61 P C 0.803 178.065 177.300 -0.063 0.000 1.157 61 P CA 1.282 64.264 63.100 -0.196 0.000 0.874 61 P CB 0.121 31.738 31.700 -0.139 0.000 0.790 62 E N -0.502 119.687 120.200 -0.017 0.000 2.204 62 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 62 E C 2.085 178.679 176.600 -0.010 0.000 0.989 62 E CA 1.417 57.821 56.400 0.007 0.000 0.824 62 E CB -1.016 28.695 29.700 0.019 0.000 0.756 62 E HN 0.343 nan 8.360 nan 0.000 0.477 63 S N 0.154 115.836 115.700 -0.029 0.000 2.423 63 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 63 S C 1.781 176.361 174.600 -0.032 0.000 1.014 63 S CA 0.884 59.067 58.200 -0.029 0.000 0.965 63 S CB -0.302 62.876 63.200 -0.036 0.000 0.785 63 S HN 0.225 nan 8.310 nan 0.000 0.495 64 V N -1.428 118.458 119.914 -0.047 0.000 3.177 64 V HA 0.462 4.582 4.120 -0.000 0.000 0.342 64 V C 0.617 176.694 176.094 -0.030 0.000 1.379 64 V CA 0.104 62.376 62.300 -0.046 0.000 1.191 64 V CB -1.480 30.299 31.823 -0.072 0.000 1.167 64 V HN 0.644 nan 8.190 nan 0.000 0.471 65 N N 0.024 118.717 118.700 -0.011 0.000 2.948 65 N HA -0.167 4.573 4.740 -0.000 0.000 0.239 65 N C -0.135 175.397 175.510 0.037 0.000 0.954 65 N CA 0.724 53.782 53.050 0.013 0.000 0.941 65 N CB -0.826 37.669 38.487 0.013 0.000 1.101 65 N HN 0.614 nan 8.380 nan 0.000 0.579 66 L N 1.120 122.361 121.223 0.029 0.000 2.356 66 L HA 0.310 4.649 4.340 -0.000 0.000 0.282 66 L C 1.518 178.489 176.870 0.169 0.000 1.132 66 L CA 0.230 55.128 54.840 0.098 0.000 0.923 66 L CB 0.719 42.797 42.059 0.030 0.000 1.278 66 L HN 0.179 nan 8.230 nan 0.000 0.436 67 G N 3.382 112.273 108.800 0.152 0.000 3.690 67 G HA2 0.349 4.309 3.960 -0.000 0.000 0.283 67 G HA3 0.349 4.309 3.960 -0.000 0.000 0.283 67 G C -0.375 174.593 174.900 0.112 0.000 1.057 67 G CA 0.012 45.186 45.100 0.124 0.000 0.821 67 G HN 0.339 nan 8.290 nan 0.000 0.526 68 L N 0.129 121.447 121.223 0.158 0.000 2.568 68 L HA 0.450 4.790 4.340 -0.000 0.000 0.262 68 L C -0.788 176.123 176.870 0.068 0.000 0.980 68 L CA -0.594 54.294 54.840 0.081 0.000 0.882 68 L CB 1.952 44.030 42.059 0.033 0.000 1.198 68 L HN 0.060 nan 8.230 nan 0.000 0.425 69 Q N 3.505 123.258 119.800 -0.079 0.000 2.360 69 Q HA 0.773 5.112 4.340 -0.000 0.000 0.254 69 Q C -0.868 175.018 176.000 -0.191 0.000 0.975 69 Q CA -0.434 55.096 55.803 -0.454 0.000 0.912 69 Q CB 1.392 29.756 28.738 -0.624 0.000 1.212 69 Q HN 0.810 nan 8.270 nan 0.000 0.452 70 A N 4.459 127.165 122.820 -0.189 0.000 2.288 70 A HA 0.571 4.891 4.320 -0.000 0.000 0.320 70 A C -1.325 176.068 177.584 -0.318 0.000 1.217 70 A CA -0.481 51.437 52.037 -0.200 0.000 0.840 70 A CB 0.395 19.292 19.000 -0.171 0.000 1.179 70 A HN 0.729 nan 8.150 nan 0.000 0.504 71 F N 2.673 122.496 119.950 -0.212 0.000 2.385 71 F HA 0.477 5.003 4.527 -0.000 0.000 0.360 71 F C 0.249 175.989 175.800 -0.100 0.000 1.122 71 F CA -0.097 57.844 58.000 -0.098 0.000 1.090 71 F CB 1.173 40.123 39.000 -0.084 0.000 1.150 71 F HN 0.360 nan 8.300 nan 0.000 0.472 72 I N 4.324 125.004 120.570 0.183 0.000 2.493 72 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 72 I C -0.287 175.952 176.117 0.203 0.000 0.998 72 I CA -0.954 60.452 61.300 0.177 0.000 1.137 72 I CB 1.829 39.999 38.000 0.285 0.000 1.310 72 I HN 0.415 nan 8.210 nan 0.000 0.445 73 R N 4.984 125.574 120.500 0.149 0.000 2.275 73 R HA 0.553 4.893 4.340 -0.000 0.000 0.326 73 R C -1.142 175.234 176.300 0.127 0.000 0.973 73 R CA -0.579 55.605 56.100 0.139 0.000 0.854 73 R CB 1.750 32.099 30.300 0.082 0.000 1.156 73 R HN 0.334 nan 8.270 nan 0.000 0.487 74 V N 1.468 121.476 119.914 0.156 0.000 2.612 74 V HA 0.327 4.447 4.120 -0.000 0.000 0.301 74 V C 0.154 176.271 176.094 0.039 0.000 1.046 74 V CA -0.529 61.809 62.300 0.063 0.000 0.946 74 V CB 1.915 33.727 31.823 -0.017 0.000 1.003 74 V HN 0.634 nan 8.190 nan 0.000 0.459 75 S N 4.163 119.843 115.700 -0.034 0.000 2.478 75 S HA 0.623 5.093 4.470 -0.000 0.000 0.312 75 S C -0.725 173.808 174.600 -0.111 0.000 1.094 75 S CA -0.625 57.564 58.200 -0.019 0.000 1.081 75 S CB 0.477 63.673 63.200 -0.008 0.000 1.007 75 S HN 0.451 nan 8.310 nan 0.000 0.475 76 I N 4.371 124.889 120.570 -0.087 0.000 2.396 76 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 76 I C 0.966 177.048 176.117 -0.058 0.000 0.999 76 I CA -0.536 60.661 61.300 -0.171 0.000 1.310 76 I CB 1.154 39.042 38.000 -0.186 0.000 1.404 76 I HN 0.714 nan 8.210 nan 0.000 0.496 77 R N 5.138 125.602 120.500 -0.060 0.000 2.484 77 R HA -0.028 4.312 4.340 -0.000 0.000 0.293 77 R C 0.571 176.878 176.300 0.012 0.000 1.023 77 R CA 0.096 56.190 56.100 -0.010 0.000 1.037 77 R CB 0.392 30.696 30.300 0.007 0.000 0.951 77 R HN 0.479 nan 8.270 nan 0.000 0.418 78 K N 3.969 124.382 120.400 0.022 0.000 3.226 78 K HA 0.099 4.419 4.320 -0.000 0.000 0.268 78 K C -0.395 176.227 176.600 0.037 0.000 1.217 78 K CA -0.141 56.165 56.287 0.032 0.000 1.242 78 K CB 0.089 32.605 32.500 0.027 0.000 1.389 78 K HN 0.638 nan 8.250 nan 0.000 0.406 79 A N 0.981 123.829 122.820 0.047 0.000 2.829 79 A HA 0.260 4.580 4.320 -0.000 0.000 0.248 79 A C -0.140 177.480 177.584 0.060 0.000 1.654 79 A CA -0.332 51.738 52.037 0.055 0.000 0.860 79 A CB 0.162 19.206 19.000 0.072 0.000 1.696 79 A HN 0.221 nan 8.150 nan 0.000 0.576 80 K N 1.115 121.554 120.400 0.065 0.000 2.237 80 K HA 0.087 4.407 4.320 -0.000 0.000 0.283 80 K C -0.704 175.943 176.600 0.079 0.000 1.080 80 K CA 0.621 56.944 56.287 0.059 0.000 0.965 80 K CB -0.699 31.828 32.500 0.045 0.000 1.098 80 K HN 0.650 nan 8.250 nan 0.000 0.434 81 D N 2.180 122.623 120.400 0.072 0.000 2.708 81 D HA -0.234 4.406 4.640 -0.000 0.000 0.236 81 D C 0.670 177.036 176.300 0.109 0.000 1.146 81 D CA 0.996 55.044 54.000 0.080 0.000 0.662 81 D CB -0.575 40.266 40.800 0.068 0.000 1.059 81 D HN 0.581 nan 8.370 nan 0.000 0.428 82 A N -0.052 122.832 122.820 0.107 0.000 2.015 82 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 82 A C 2.217 179.844 177.584 0.073 0.000 1.163 82 A CA 1.493 53.588 52.037 0.097 0.000 0.646 82 A CB -0.083 18.945 19.000 0.048 0.000 0.806 82 A HN 0.446 nan 8.150 nan 0.000 0.448 83 R N -0.512 120.037 120.500 0.081 0.000 2.083 83 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 83 R C 2.032 178.388 176.300 0.094 0.000 1.137 83 R CA 1.745 57.906 56.100 0.102 0.000 0.951 83 R CB -0.281 30.110 30.300 0.150 0.000 0.851 83 R HN 0.474 nan 8.270 nan 0.000 0.434 84 E N 0.399 120.648 120.200 0.082 0.000 2.106 84 E HA -0.142 4.207 4.350 -0.000 0.000 0.192 84 E C 1.550 178.175 176.600 0.042 0.000 0.984 84 E CA 1.225 57.657 56.400 0.054 0.000 0.806 84 E CB -0.110 29.620 29.700 0.051 0.000 0.750 84 E HN 0.267 nan 8.360 nan 0.000 0.458 85 D N -0.273 120.186 120.400 0.098 0.000 2.078 85 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 85 D C 1.796 178.152 176.300 0.093 0.000 0.990 85 D CA 0.778 54.869 54.000 0.151 0.000 0.827 85 D CB -0.554 40.418 40.800 0.287 0.000 0.975 85 D HN 0.154 nan 8.370 nan 0.000 0.451 86 F N 2.045 121.911 119.950 -0.139 0.000 2.091 86 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 86 F C 2.289 177.827 175.800 -0.437 0.000 1.103 86 F CA 1.606 59.323 58.000 -0.470 0.000 1.228 86 F CB -0.403 38.300 39.000 -0.495 0.000 0.984 86 F HN -0.061 nan 8.300 nan 0.000 0.477 87 A N 0.269 122.947 122.820 -0.236 0.000 1.883 87 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 87 A C 2.431 179.817 177.584 -0.330 0.000 1.186 87 A CA 2.203 54.078 52.037 -0.270 0.000 0.624 87 A CB -1.635 17.317 19.000 -0.080 0.000 0.822 87 A HN 0.516 nan 8.150 nan 0.000 0.444 88 A N -0.136 122.543 122.820 -0.235 0.000 1.930 88 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 88 A C 2.401 179.781 177.584 -0.340 0.000 1.175 88 A CA 2.168 54.078 52.037 -0.211 0.000 0.627 88 A CB -0.723 18.215 19.000 -0.102 0.000 0.815 88 A HN 0.792 nan 8.150 nan 0.000 0.443 89 S N -0.671 114.733 115.700 -0.493 0.000 2.446 89 S HA 0.001 4.471 4.470 -0.000 0.000 0.225 89 S C 1.615 175.254 174.600 -1.602 0.000 1.016 89 S CA 0.845 58.549 58.200 -0.827 0.000 0.943 89 S CB -0.423 62.443 63.200 -0.556 0.000 0.786 89 S HN 0.198 nan 8.310 nan 0.000 0.508 90 V N 2.522 121.563 119.914 -1.455 0.000 2.490 90 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 90 V C 2.643 178.398 176.094 -0.564 0.000 1.061 90 V CA 1.699 63.333 62.300 -1.110 0.000 1.064 90 V CB -0.696 30.575 31.823 -0.922 0.000 0.670 90 V HN 0.459 nan 8.190 nan 0.000 0.461 91 R N -0.331 119.883 120.500 -0.477 0.000 2.280 91 R HA -0.051 4.289 4.340 -0.000 0.000 0.207 91 R C 2.012 178.190 176.300 -0.205 0.000 1.043 91 R CA 0.598 56.536 56.100 -0.269 0.000 1.006 91 R CB -0.014 30.158 30.300 -0.214 0.000 0.885 91 R HN 0.407 nan 8.270 nan 0.000 0.467 92 K N -0.733 119.499 120.400 -0.279 0.000 2.308 92 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 92 K C 0.108 176.738 176.600 0.050 0.000 1.049 92 K CA 0.196 56.409 56.287 -0.123 0.000 0.991 92 K CB 0.293 32.721 32.500 -0.121 0.000 0.836 92 K HN 0.060 nan 8.250 nan 0.000 0.500 93 W N 3.651 124.938 121.300 -0.022 0.000 2.724 93 W HA 0.125 4.785 4.660 -0.000 0.000 0.347 93 W C -1.699 174.781 176.519 -0.065 0.000 1.338 93 W CA -2.286 55.062 57.345 0.005 0.000 1.450 93 W CB -0.340 29.172 29.460 0.087 0.000 1.534 93 W HN 0.035 nan 8.180 nan 0.000 0.508 94 P HA -0.205 nan 4.420 nan 0.000 0.218 94 P C 1.580 178.836 177.300 -0.073 0.000 1.149 94 P CA 1.857 64.963 63.100 0.010 0.000 0.817 94 P CB 0.266 31.964 31.700 -0.003 0.000 0.785 95 E N -0.328 119.767 120.200 -0.175 0.000 2.418 95 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 95 E C 0.181 176.576 176.600 -0.342 0.000 1.026 95 E CA 0.605 56.763 56.400 -0.402 0.000 0.862 95 E CB -0.612 28.582 29.700 -0.843 0.000 0.799 95 E HN 0.081 nan 8.360 nan 0.000 0.518 96 V N 2.423 122.248 119.914 -0.149 0.000 2.333 96 V HA 0.041 4.161 4.120 -0.000 0.000 0.274 96 V C 0.883 176.971 176.094 -0.010 0.000 1.028 96 V CA -0.299 61.979 62.300 -0.038 0.000 0.851 96 V CB 1.169 33.065 31.823 0.123 0.000 1.000 96 V HN 0.072 nan 8.190 nan 0.000 0.456 97 L N 3.890 125.117 121.223 0.008 0.000 2.249 97 L HA 0.238 4.578 4.340 -0.000 0.000 0.207 97 L C 0.956 177.823 176.870 -0.006 0.000 1.090 97 L CA 1.201 56.056 54.840 0.024 0.000 0.802 97 L CB -0.043 42.076 42.059 0.100 0.000 0.947 97 L HN 0.625 nan 8.230 nan 0.000 0.453 98 S N -2.490 113.196 115.700 -0.023 0.000 2.588 98 S HA 0.647 5.116 4.470 -0.000 0.000 0.275 98 S C -1.489 172.987 174.600 -0.206 0.000 1.130 98 S CA -0.874 57.243 58.200 -0.137 0.000 0.855 98 S CB 2.518 65.735 63.200 0.028 0.000 1.116 98 S HN 0.049 nan 8.310 nan 0.000 0.472 99 C N 2.231 121.192 119.300 -0.565 0.000 3.006 99 C HA 0.776 5.236 4.460 -0.000 0.000 0.359 99 C C -2.337 172.262 174.990 -0.652 0.000 1.103 99 C CA -0.663 58.159 59.018 -0.327 0.000 1.286 99 C CB -0.166 27.494 27.740 -0.134 0.000 1.694 99 C HN 0.784 nan 8.230 nan 0.000 0.511 100 F N 3.577 123.670 119.950 0.238 0.000 2.581 100 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 100 F C 0.468 176.346 175.800 0.130 0.000 1.113 100 F CA -0.426 57.674 58.000 0.167 0.000 0.935 100 F CB 1.616 40.677 39.000 0.102 0.000 1.232 100 F HN 0.803 nan 8.300 nan 0.000 0.445 101 A N 4.726 127.647 122.820 0.168 0.000 2.410 101 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 101 A C -0.471 177.072 177.584 -0.068 0.000 1.232 101 A CA -0.120 51.802 52.037 -0.192 0.000 0.893 101 A CB -0.423 18.462 19.000 -0.192 0.000 1.131 101 A HN 0.766 nan 8.150 nan 0.000 0.530 102 L N 2.284 123.453 121.223 -0.089 0.000 2.360 102 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 102 L C 1.270 178.093 176.870 -0.077 0.000 1.057 102 L CA -0.657 54.156 54.840 -0.046 0.000 0.803 102 L CB 1.928 43.981 42.059 -0.010 0.000 1.207 102 L HN 0.838 nan 8.230 nan 0.000 0.445 103 T N -0.904 113.615 114.554 -0.058 0.000 2.849 103 T HA 0.646 4.995 4.350 -0.000 0.000 0.284 103 T C 0.364 175.036 174.700 -0.047 0.000 1.004 103 T CA 0.229 62.297 62.100 -0.054 0.000 1.021 103 T CB 1.632 70.473 68.868 -0.046 0.000 1.013 103 T HN 1.057 nan 8.240 nan 0.000 0.527 104 G N 0.888 109.663 108.800 -0.042 0.000 2.627 104 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.214 104 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.214 104 G C 0.386 175.267 174.900 -0.030 0.000 1.331 104 G CA 0.185 45.264 45.100 -0.034 0.000 0.891 104 G HN 0.783 nan 8.290 nan 0.000 0.539 105 E N -0.058 120.128 120.200 -0.024 0.000 2.086 105 E HA -0.120 4.230 4.350 -0.000 0.000 0.200 105 E C 1.817 178.409 176.600 -0.013 0.000 1.012 105 E CA 1.908 58.298 56.400 -0.017 0.000 0.812 105 E CB -0.266 29.426 29.700 -0.013 0.000 0.743 105 E HN 0.885 nan 8.360 nan 0.000 0.453 106 T N -1.067 113.481 114.554 -0.010 0.000 2.909 106 T HA 0.122 4.471 4.350 -0.000 0.000 0.286 106 T C 0.314 174.998 174.700 -0.026 0.000 1.002 106 T CA -0.912 61.190 62.100 0.003 0.000 1.074 106 T CB 1.565 70.452 68.868 0.032 0.000 0.984 106 T HN -0.209 nan 8.240 nan 0.000 0.495 107 D N 0.582 120.966 120.400 -0.027 0.000 2.240 107 D HA 0.124 4.764 4.640 -0.000 0.000 0.206 107 D C -0.253 175.814 176.300 -0.389 0.000 0.963 107 D CA 1.171 55.073 54.000 -0.163 0.000 0.863 107 D CB 0.069 40.825 40.800 -0.073 0.000 0.973 107 D HN 0.628 nan 8.370 nan 0.000 0.501 108 Y N -0.737 119.587 120.300 0.041 0.000 2.576 108 Y HA 0.503 5.053 4.550 -0.000 0.000 0.346 108 Y C -0.796 175.195 175.900 0.151 0.000 1.018 108 Y CA -1.278 56.889 58.100 0.113 0.000 1.050 108 Y CB 2.201 40.735 38.460 0.123 0.000 1.280 108 Y HN -0.303 nan 8.280 nan 0.000 0.474 109 L N 2.934 124.390 121.223 0.389 0.000 2.482 109 L HA 0.666 5.006 4.340 -0.000 0.000 0.269 109 L C -2.227 174.877 176.870 0.389 0.000 0.967 109 L CA -0.488 54.562 54.840 0.349 0.000 0.851 109 L CB 1.242 43.488 42.059 0.312 0.000 1.242 109 L HN 0.504 nan 8.230 nan 0.000 0.404 110 L N 3.763 125.190 121.223 0.341 0.000 2.334 110 L HA 0.604 4.944 4.340 -0.000 0.000 0.276 110 L C -0.211 176.769 176.870 0.183 0.000 1.014 110 L CA -0.112 54.887 54.840 0.264 0.000 0.815 110 L CB 1.858 44.093 42.059 0.293 0.000 1.268 110 L HN 0.645 nan 8.230 nan 0.000 0.428 111 Q N 1.727 121.568 119.800 0.068 0.000 2.347 111 Q HA 0.797 5.137 4.340 -0.000 0.000 0.262 111 Q C -1.200 174.713 176.000 -0.145 0.000 0.980 111 Q CA -0.475 55.217 55.803 -0.185 0.000 0.867 111 Q CB 1.522 30.182 28.738 -0.130 0.000 1.242 111 Q HN 0.799 nan 8.270 nan 0.000 0.453 112 A N 3.560 126.241 122.820 -0.231 0.000 2.423 112 A HA 0.846 5.166 4.320 -0.000 0.000 0.304 112 A C -1.683 175.696 177.584 -0.343 0.000 1.104 112 A CA -0.521 51.410 52.037 -0.175 0.000 0.757 112 A CB 1.116 20.156 19.000 0.067 0.000 1.313 112 A HN 0.696 nan 8.150 nan 0.000 0.423 113 F N 0.200 119.893 119.950 -0.427 0.000 2.557 113 F HA 0.700 5.227 4.527 -0.000 0.000 0.316 113 F C -0.935 174.509 175.800 -0.593 0.000 1.141 113 F CA -0.213 57.602 58.000 -0.307 0.000 0.922 113 F CB 1.967 40.836 39.000 -0.218 0.000 1.194 113 F HN 0.495 nan 8.300 nan 0.000 0.443 114 F N -0.044 120.003 119.950 0.162 0.000 2.620 114 F HA 0.361 4.887 4.527 -0.000 0.000 0.320 114 F C 1.235 177.097 175.800 0.104 0.000 1.069 114 F CA -0.724 57.344 58.000 0.113 0.000 0.953 114 F CB 1.875 40.951 39.000 0.126 0.000 1.322 114 F HN 0.442 nan 8.300 nan 0.000 0.479 115 T N -3.128 111.592 114.554 0.275 0.000 2.942 115 T HA 0.109 4.459 4.350 -0.000 0.000 0.265 115 T C -0.102 174.678 174.700 0.134 0.000 1.062 115 T CA 1.278 63.475 62.100 0.162 0.000 1.139 115 T CB -0.253 68.687 68.868 0.119 0.000 0.883 115 T HN 0.688 nan 8.240 nan 0.000 0.468 119 A N 1.169 124.089 122.820 0.166 0.000 1.902 119 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 119 A C 1.895 179.570 177.584 0.152 0.000 1.181 119 A CA 1.433 53.636 52.037 0.277 0.000 0.623 119 A CB -0.841 18.371 19.000 0.354 0.000 0.818 119 A HN 0.299 nan 8.150 nan 0.000 0.443 120 F N 1.479 121.256 119.950 -0.288 0.000 2.134 120 F HA -0.140 4.387 4.527 0.000 0.000 0.299 120 F C 2.561 178.208 175.800 -0.256 0.000 1.097 120 F CA 1.656 59.221 58.000 -0.725 0.000 1.264 120 F CB -0.542 38.043 39.000 -0.691 0.000 1.001 120 F HN 0.206 nan 8.300 nan 0.000 0.479 121 S N -0.291 115.246 115.700 -0.273 0.000 2.353 121 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 121 S C 1.919 176.344 174.600 -0.293 0.000 1.035 121 S CA 1.492 59.499 58.200 -0.321 0.000 1.025 121 S CB -0.818 62.227 63.200 -0.258 0.000 0.902 121 S HN 0.509 nan 8.310 nan 0.000 0.440 122 H N -0.248 118.754 119.070 -0.112 0.000 2.394 122 H HA -0.122 4.433 4.556 -0.000 0.000 0.297 122 H C 1.985 177.267 175.328 -0.077 0.000 1.113 122 H CA 1.663 57.674 56.048 -0.061 0.000 1.277 122 H CB -0.575 29.196 29.762 0.014 0.000 1.370 122 H HN 0.487 nan 8.280 nan 0.000 0.506 123 F N 0.420 120.297 119.950 -0.121 0.000 2.118 123 F HA -0.082 4.445 4.527 0.000 0.000 0.293 123 F C 2.528 178.133 175.800 -0.325 0.000 1.102 123 F CA 0.835 58.728 58.000 -0.178 0.000 1.247 123 F CB -0.710 38.295 39.000 0.009 0.000 1.017 123 F HN -0.118 nan 8.300 nan 0.000 0.475 124 V N 0.683 120.244 119.914 -0.588 0.000 2.427 124 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 124 V C 2.172 177.999 176.094 -0.445 0.000 1.051 124 V CA 2.050 63.957 62.300 -0.655 0.000 1.048 124 V CB -0.295 31.083 31.823 -0.742 0.000 0.666 124 V HN 0.436 nan 8.190 nan 0.000 0.456 125 L N -0.590 120.435 121.223 -0.330 0.000 2.127 125 L HA 0.016 4.356 4.340 -0.000 0.000 0.203 125 L C 1.805 178.573 176.870 -0.169 0.000 1.080 125 L CA 1.412 56.129 54.840 -0.204 0.000 0.768 125 L CB -0.352 41.616 42.059 -0.152 0.000 0.924 125 L HN 0.293 nan 8.230 nan 0.000 0.444 126 D N -1.961 118.340 120.400 -0.164 0.000 2.369 126 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 126 D C 1.371 177.584 176.300 -0.146 0.000 1.077 126 D CA 0.514 54.453 54.000 -0.103 0.000 0.842 126 D CB 0.810 41.599 40.800 -0.019 0.000 0.947 126 D HN 0.198 nan 8.370 nan 0.000 0.509 127 T N -0.566 113.797 114.554 -0.319 0.000 3.177 127 T HA 0.069 4.419 4.350 -0.000 0.000 0.262 127 T C 1.436 175.837 174.700 -0.498 0.000 0.959 127 T CA -0.218 61.651 62.100 -0.385 0.000 0.996 127 T CB 0.458 68.996 68.868 -0.549 0.000 1.185 127 T HN -0.054 nan 8.240 nan 0.000 0.486 128 L N 1.510 122.239 121.223 -0.824 0.000 2.071 128 L HA 0.403 4.742 4.340 -0.000 0.000 0.201 128 L C 1.826 178.601 176.870 -0.157 0.000 1.076 128 L CA 1.622 56.091 54.840 -0.618 0.000 0.755 128 L CB -0.600 40.962 42.059 -0.830 0.000 0.915 128 L HN 0.172 nan 8.230 nan 0.000 0.445 129 L N -0.308 120.800 121.223 -0.191 0.000 2.478 129 L HA -0.007 4.333 4.340 -0.000 0.000 0.223 129 L C 2.012 178.870 176.870 -0.021 0.000 1.140 129 L CA 0.872 55.667 54.840 -0.074 0.000 0.842 129 L CB -0.532 41.472 42.059 -0.093 0.000 0.953 129 L HN 0.472 nan 8.230 nan 0.000 0.452 130 S N -2.750 112.934 115.700 -0.026 0.000 2.575 130 S HA -0.025 4.445 4.470 -0.000 0.000 0.215 130 S C 0.809 175.471 174.600 0.103 0.000 0.966 130 S CA -0.382 57.831 58.200 0.020 0.000 0.911 130 S CB -0.393 62.800 63.200 -0.013 0.000 0.780 130 S HN 0.340 nan 8.310 nan 0.000 0.514 131 H N 2.752 121.859 119.070 0.063 0.000 2.683 131 H HA 0.103 4.659 4.556 0.000 0.000 0.339 131 H C 1.684 177.057 175.328 0.075 0.000 1.081 131 H CA 0.506 56.636 56.048 0.136 0.000 1.432 131 H CB 0.632 30.542 29.762 0.246 0.000 1.462 131 H HN 0.522 nan 8.280 nan 0.000 0.557 132 H N 2.695 121.742 119.070 -0.038 0.000 2.457 132 H HA -0.057 4.499 4.556 -0.000 0.000 0.294 132 H C 1.468 176.867 175.328 0.118 0.000 1.064 132 H CA 1.131 57.191 56.048 0.020 0.000 1.330 132 H CB -0.328 29.400 29.762 -0.057 0.000 1.395 132 H HN 0.661 nan 8.280 nan 0.000 0.541 133 G N 1.291 109.920 108.800 -0.285 0.000 2.623 133 G HA2 0.079 4.039 3.960 -0.000 0.000 0.214 133 G HA3 0.079 4.039 3.960 -0.000 0.000 0.214 133 G C 0.410 175.258 174.900 -0.086 0.000 1.138 133 G CA 0.163 45.176 45.100 -0.146 0.000 0.794 133 G HN 0.241 nan 8.290 nan 0.000 0.535 134 V N 1.380 121.284 119.914 -0.016 0.000 2.405 134 V HA 0.127 4.247 4.120 -0.000 0.000 0.264 134 V C 1.176 177.240 176.094 -0.051 0.000 1.048 134 V CA -0.052 62.186 62.300 -0.103 0.000 0.966 134 V CB 1.170 32.979 31.823 -0.022 0.000 1.015 134 V HN 0.393 nan 8.190 nan 0.000 0.477 135 Q N 3.185 122.942 119.800 -0.071 0.000 2.036 135 Q HA 0.019 4.358 4.340 -0.000 0.000 0.195 135 Q C 0.327 176.312 176.000 -0.024 0.000 0.971 135 Q CA 1.173 56.957 55.803 -0.032 0.000 0.826 135 Q CB 0.474 29.196 28.738 -0.027 0.000 0.896 135 Q HN 0.881 nan 8.270 nan 0.000 0.449 136 D N -1.776 118.605 120.400 -0.031 0.000 2.581 136 D HA 0.625 5.265 4.640 -0.000 0.000 0.232 136 D C -1.973 174.323 176.300 -0.007 0.000 1.143 136 D CA -0.486 53.506 54.000 -0.013 0.000 0.881 136 D CB 2.147 42.946 40.800 -0.003 0.000 1.500 136 D HN 0.280 nan 8.370 nan 0.000 0.458 137 A N 1.838 124.666 122.820 0.013 0.000 2.449 137 A HA 0.689 5.009 4.320 -0.000 0.000 0.302 137 A C -1.455 176.163 177.584 0.057 0.000 1.048 137 A CA -0.642 51.422 52.037 0.045 0.000 0.708 137 A CB 1.687 20.718 19.000 0.052 0.000 1.274 137 A HN 0.475 nan 8.150 nan 0.000 0.410 138 Q N 1.307 121.149 119.800 0.069 0.000 2.294 138 Q HA 0.505 4.845 4.340 -0.000 0.000 0.264 138 Q C -1.141 174.879 176.000 0.033 0.000 0.992 138 Q CA -0.387 55.446 55.803 0.050 0.000 0.747 138 Q CB 2.197 30.953 28.738 0.029 0.000 1.262 138 Q HN 0.668 nan 8.270 nan 0.000 0.452 139 S N 1.248 116.951 115.700 0.006 0.000 2.549 139 S HA 0.735 5.205 4.470 -0.000 0.000 0.297 139 S C -0.242 174.079 174.600 -0.465 0.000 1.115 139 S CA -0.658 57.438 58.200 -0.174 0.000 1.059 139 S CB 1.518 64.692 63.200 -0.044 0.000 1.046 139 S HN 0.649 nan 8.310 nan 0.000 0.506 140 S N 0.943 116.224 115.700 -0.698 0.000 2.704 140 S HA 0.899 5.369 4.470 -0.000 0.000 0.296 140 S C -1.414 172.508 174.600 -1.130 0.000 1.138 140 S CA -0.870 56.895 58.200 -0.725 0.000 0.875 140 S CB 0.730 63.791 63.200 -0.232 0.000 1.151 140 S HN 0.488 nan 8.310 nan 0.000 0.500 141 F N 0.117 120.048 119.950 -0.032 0.000 2.591 141 F HA 0.516 5.042 4.527 -0.000 0.000 0.309 141 F C -0.147 175.665 175.800 0.020 0.000 1.098 141 F CA -1.268 56.700 58.000 -0.054 0.000 0.937 141 F CB 1.880 40.793 39.000 -0.144 0.000 1.250 141 F HN 0.617 nan 8.300 nan 0.000 0.447 142 V N 2.334 122.376 119.914 0.214 0.000 2.479 142 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 142 V C 0.223 176.393 176.094 0.127 0.000 1.031 142 V CA -0.045 62.360 62.300 0.175 0.000 1.038 142 V CB 0.634 32.576 31.823 0.198 0.000 0.981 142 V HN 0.906 nan 8.190 nan 0.000 0.478 143 L N 3.006 124.289 121.223 0.101 0.000 2.375 143 L HA 0.386 4.726 4.340 -0.000 0.000 0.215 143 L C 1.201 178.111 176.870 0.067 0.000 1.108 143 L CA 0.658 55.542 54.840 0.073 0.000 0.830 143 L CB -0.150 41.943 42.059 0.057 0.000 0.959 143 L HN 0.819 nan 8.230 nan 0.000 0.457 144 K N 0.704 121.150 120.400 0.077 0.000 2.582 144 K HA 0.084 4.404 4.320 -0.000 0.000 0.259 144 K C -1.202 175.452 176.600 0.089 0.000 0.973 144 K CA -0.345 55.985 56.287 0.072 0.000 0.880 144 K CB 1.611 34.142 32.500 0.052 0.000 1.310 144 K HN -0.130 nan 8.250 nan 0.000 0.443 145 E N 6.680 126.942 120.200 0.104 0.000 2.003 145 E HA 0.070 4.420 4.350 -0.000 0.000 0.279 145 E C 0.817 177.475 176.600 0.096 0.000 1.132 145 E CA -0.341 56.135 56.400 0.127 0.000 0.888 145 E CB 0.439 30.235 29.700 0.159 0.000 1.056 145 E HN 0.503 nan 8.360 nan 0.000 0.399 146 I N 3.471 124.088 120.570 0.078 0.000 2.439 146 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 146 I C 0.947 177.103 176.117 0.065 0.000 1.139 146 I CA 1.320 62.654 61.300 0.057 0.000 1.438 146 I CB -0.546 37.476 38.000 0.036 0.000 1.085 146 I HN 0.514 nan 8.210 nan 0.000 0.427 147 K N -0.349 120.103 120.400 0.086 0.000 2.572 147 K HA 0.292 4.612 4.320 -0.000 0.000 0.263 147 K C -1.533 175.157 176.600 0.150 0.000 0.932 147 K CA -0.548 55.795 56.287 0.094 0.000 0.838 147 K CB 1.769 34.299 32.500 0.051 0.000 1.366 147 K HN 0.044 nan 8.250 nan 0.000 0.425 148 H N 1.198 120.304 119.070 0.060 0.000 3.240 148 H HA 0.275 4.831 4.556 -0.000 0.000 0.329 148 H C -1.965 173.399 175.328 0.060 0.000 1.024 148 H CA -0.299 55.793 56.048 0.074 0.000 1.487 148 H CB 1.900 31.720 29.762 0.097 0.000 1.909 148 H HN 0.570 nan 8.280 nan 0.000 0.465 149 T N 2.007 116.683 114.554 0.204 0.000 2.906 149 T HA 0.181 4.531 4.350 -0.000 0.000 0.295 149 T C 1.169 175.965 174.700 0.159 0.000 1.061 149 T CA 0.148 62.359 62.100 0.185 0.000 1.000 149 T CB 1.519 70.443 68.868 0.094 0.000 1.103 149 T HN 0.719 nan 8.240 nan 0.000 0.486 150 T N 0.334 114.978 114.554 0.150 0.000 3.057 150 T HA 0.208 4.557 4.350 -0.000 0.000 0.254 150 T C 0.729 175.469 174.700 0.067 0.000 1.094 150 T CA 0.054 62.219 62.100 0.110 0.000 1.088 150 T CB -0.091 68.840 68.868 0.105 0.000 0.934 150 T HN 0.412 nan 8.240 nan 0.000 0.497 151 S N 2.090 117.828 115.700 0.062 0.000 2.498 151 S HA 0.401 4.871 4.470 -0.000 0.000 0.281 151 S C 0.165 174.788 174.600 0.038 0.000 1.265 151 S CA -0.541 57.688 58.200 0.048 0.000 1.071 151 S CB 0.161 63.390 63.200 0.047 0.000 0.894 151 S HN 0.407 nan 8.310 nan 0.000 0.491 152 L N 5.187 126.433 121.223 0.037 0.000 2.439 152 L HA 0.405 4.744 4.340 -0.000 0.000 0.261 152 L C -1.743 175.157 176.870 0.050 0.000 1.153 152 L CA -1.961 52.901 54.840 0.037 0.000 0.808 152 L CB 0.334 42.418 42.059 0.043 0.000 1.126 152 L HN 0.383 nan 8.230 nan 0.000 0.460 153 P HA 0.214 nan 4.420 nan 0.000 0.284 153 P C -0.282 177.126 177.300 0.179 0.000 1.253 153 P CA -0.282 62.870 63.100 0.087 0.000 0.800 153 P CB 1.414 33.148 31.700 0.058 0.000 0.961 154 L N 1.315 122.625 121.223 0.144 0.000 3.039 154 L HA 0.215 4.555 4.340 -0.000 0.000 0.269 154 L C 1.688 178.539 176.870 -0.032 0.000 1.169 154 L CA -0.035 54.847 54.840 0.070 0.000 0.986 154 L CB -0.222 41.842 42.059 0.009 0.000 1.377 154 L HN 0.221 nan 8.230 nan 0.000 0.575 155 N N 0.753 119.497 118.700 0.073 0.000 2.309 155 N HA -0.161 4.579 4.740 -0.000 0.000 0.182 155 N C 1.717 177.238 175.510 0.018 0.000 1.018 155 N CA 1.132 54.199 53.050 0.028 0.000 0.876 155 N CB -0.212 38.305 38.487 0.050 0.000 0.972 155 N HN 0.556 nan 8.380 nan 0.000 0.434 156 H N 0.211 119.280 119.070 -0.001 0.000 2.560 156 H HA -0.007 4.549 4.556 -0.000 0.000 0.283 156 H C 1.574 176.902 175.328 -0.001 0.000 1.028 156 H CA 0.540 56.587 56.048 -0.002 0.000 1.221 156 H CB -0.475 29.284 29.762 -0.004 0.000 1.363 156 H HN 0.237 nan 8.280 nan 0.000 0.594 157 L N 0.442 121.385 121.223 -0.466 0.000 2.529 157 L HA 0.197 4.537 4.340 -0.000 0.000 0.223 157 L C 1.125 177.912 176.870 -0.139 0.000 1.113 157 L CA -0.100 54.551 54.840 -0.315 0.000 0.861 157 L CB 0.135 41.982 42.059 -0.354 0.000 1.012 157 L HN 0.053 nan 8.230 nan 0.000 0.461 158 L N 0.000 121.165 121.223 -0.097 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 158 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502