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 1pe0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLARD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 S N 1.864 117.560 115.700 -0.008 0.000 2.560 3 S HA 0.267 4.733 4.470 -0.007 0.000 0.284 3 S C 0.644 175.241 174.600 -0.004 0.000 1.327 3 S CA 0.146 58.344 58.200 -0.003 0.000 1.055 3 S CB 0.431 63.631 63.200 0.001 0.000 0.868 3 S HN 0.620 nan 8.310 nan 0.000 0.506 4 K N 2.026 122.427 120.400 0.001 0.000 2.230 4 K HA 0.289 4.605 4.320 -0.007 0.000 0.253 4 K C 0.289 176.903 176.600 0.022 0.000 1.008 4 K CA 0.142 56.432 56.287 0.006 0.000 0.910 4 K CB 0.388 32.893 32.500 0.007 0.000 0.994 4 K HN 0.404 nan 8.250 nan 0.000 0.495 5 R N 0.396 120.922 120.500 0.043 0.000 2.670 5 R HA 0.714 5.050 4.340 -0.007 0.000 0.289 5 R C -1.131 175.296 176.300 0.211 0.000 0.965 5 R CA -1.014 55.154 56.100 0.113 0.000 0.899 5 R CB 2.044 32.371 30.300 0.045 0.000 1.173 5 R HN 0.652 nan 8.270 nan 0.000 0.456 6 A N 2.396 125.356 122.820 0.233 0.000 2.393 6 A HA 0.579 4.895 4.320 -0.007 0.000 0.306 6 A C -1.472 176.086 177.584 -0.043 0.000 1.050 6 A CA -0.664 51.443 52.037 0.115 0.000 0.724 6 A CB 1.562 20.575 19.000 0.022 0.000 1.248 6 A HN 0.512 nan 8.150 nan 0.000 0.424 7 L N 3.087 124.120 121.223 -0.317 0.000 2.305 7 L HA 0.695 5.030 4.340 -0.007 0.000 0.284 7 L C -1.167 175.546 176.870 -0.262 0.000 1.013 7 L CA -0.248 54.240 54.840 -0.587 0.000 0.819 7 L CB 1.650 43.056 42.059 -1.088 0.000 1.227 7 L HN 0.395 nan 8.230 nan 0.000 0.417 8 V N 7.011 126.819 119.914 -0.177 0.000 2.334 8 V HA 0.396 4.512 4.120 -0.007 0.000 0.281 8 V C 0.252 176.297 176.094 -0.082 0.000 1.016 8 V CA -0.458 61.789 62.300 -0.089 0.000 0.832 8 V CB 1.223 33.017 31.823 -0.048 0.000 0.999 8 V HN 0.593 nan 8.190 nan 0.000 0.439 9 I N 6.037 126.569 120.570 -0.063 0.000 2.337 9 I HA 0.247 4.413 4.170 -0.007 0.000 0.291 9 I C -0.339 175.763 176.117 -0.025 0.000 1.046 9 I CA -0.292 60.979 61.300 -0.048 0.000 1.324 9 I CB 1.065 39.042 38.000 -0.038 0.000 1.409 9 I HN 0.393 nan 8.210 nan 0.000 0.494 10 L N 8.047 129.255 121.223 -0.025 0.000 2.276 10 L HA 0.714 5.050 4.340 -0.007 0.000 0.286 10 L C -0.051 176.812 176.870 -0.012 0.000 1.024 10 L CA -0.026 54.804 54.840 -0.017 0.000 0.826 10 L CB 0.832 42.880 42.059 -0.017 0.000 1.211 10 L HN 0.659 nan 8.230 nan 0.000 0.422 11 A N 4.623 127.438 122.820 -0.008 0.000 2.330 11 A HA 0.548 4.864 4.320 -0.007 0.000 0.329 11 A C -0.469 177.110 177.584 -0.007 0.000 1.135 11 A CA -0.855 51.179 52.037 -0.005 0.000 0.817 11 A CB 0.728 19.729 19.000 0.001 0.000 1.269 11 A HN 0.692 nan 8.150 nan 0.000 0.469 12 K N 0.078 120.474 120.400 -0.006 0.000 2.489 12 K HA 0.333 4.649 4.320 -0.007 0.000 0.278 12 K C 1.111 177.705 176.600 -0.010 0.000 1.000 12 K CA 1.451 57.734 56.287 -0.008 0.000 1.012 12 K CB -0.019 32.478 32.500 -0.006 0.000 0.903 12 K HN 1.738 nan 8.250 nan 0.000 0.485 13 G N 1.739 110.531 108.800 -0.013 0.000 2.175 13 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.244 13 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.244 13 G C 0.122 175.008 174.900 -0.023 0.000 0.982 13 G CA 0.047 45.136 45.100 -0.018 0.000 0.641 13 G HN 0.926 nan 8.290 nan 0.000 0.527 14 A N 0.103 122.911 122.820 -0.021 0.000 2.445 14 A HA 0.524 4.840 4.320 -0.007 0.000 0.242 14 A C 0.692 178.258 177.584 -0.030 0.000 1.075 14 A CA 0.187 52.209 52.037 -0.025 0.000 0.777 14 A CB 0.367 19.356 19.000 -0.020 0.000 1.013 14 A HN 0.300 nan 8.150 nan 0.000 0.493 15 E N 1.493 121.670 120.200 -0.038 0.000 2.220 15 E HA -0.006 4.339 4.350 -0.007 0.000 0.272 15 E C 1.150 177.729 176.600 -0.035 0.000 1.099 15 E CA -0.062 56.313 56.400 -0.041 0.000 0.907 15 E CB 0.519 30.186 29.700 -0.055 0.000 1.022 15 E HN 0.732 nan 8.360 nan 0.000 0.428 16 E N 5.085 125.267 120.200 -0.029 0.000 2.160 16 E HA -0.227 4.118 4.350 -0.007 0.000 0.195 16 E C 1.436 178.017 176.600 -0.031 0.000 0.991 16 E CA 1.102 57.487 56.400 -0.025 0.000 0.810 16 E CB -0.240 29.449 29.700 -0.018 0.000 0.742 16 E HN 0.553 nan 8.360 nan 0.000 0.466 17 M N 0.728 120.307 119.600 -0.035 0.000 2.132 17 M HA -0.087 4.389 4.480 -0.007 0.000 0.263 17 M C 2.005 178.263 176.300 -0.071 0.000 1.065 17 M CA 1.593 56.864 55.300 -0.049 0.000 1.122 17 M CB -0.286 32.291 32.600 -0.038 0.000 1.365 17 M HN 0.045 nan 8.290 nan 0.000 0.411 18 E N -0.502 119.661 120.200 -0.061 0.000 2.409 18 E HA -0.090 4.256 4.350 -0.007 0.000 0.198 18 E C 1.598 178.182 176.600 -0.027 0.000 1.024 18 E CA 0.966 57.328 56.400 -0.063 0.000 0.861 18 E CB 0.003 29.651 29.700 -0.086 0.000 0.788 18 E HN 0.476 nan 8.360 nan 0.000 0.521 19 T N -0.257 114.280 114.554 -0.029 0.000 2.988 19 T HA -0.020 4.326 4.350 -0.007 0.000 0.240 19 T C 2.053 176.740 174.700 -0.022 0.000 1.014 19 T CA 0.312 62.403 62.100 -0.014 0.000 1.155 19 T CB 0.027 68.885 68.868 -0.017 0.000 0.872 19 T HN -0.044 nan 8.240 nan 0.000 0.440 20 V N 1.801 121.693 119.914 -0.037 0.000 2.358 20 V HA -0.083 4.033 4.120 -0.007 0.000 0.246 20 V C 2.381 178.432 176.094 -0.072 0.000 1.047 20 V CA 1.366 63.641 62.300 -0.042 0.000 1.035 20 V CB -0.630 31.172 31.823 -0.034 0.000 0.658 20 V HN 0.441 nan 8.190 nan 0.000 0.452 21 I N 0.017 120.509 120.570 -0.131 0.000 2.179 21 I HA -0.163 4.003 4.170 -0.007 0.000 0.242 21 I C -0.175 175.847 176.117 -0.158 0.000 1.088 21 I CA 1.766 62.915 61.300 -0.252 0.000 1.357 21 I CB -1.384 36.316 38.000 -0.500 0.000 1.051 21 I HN 0.362 nan 8.210 nan 0.000 0.409 22 P HA -0.093 nan 4.420 nan 0.000 0.216 22 P C 1.978 179.257 177.300 -0.037 0.000 1.153 22 P CA 1.079 64.162 63.100 -0.029 0.000 0.844 22 P CB 0.082 31.821 31.700 0.066 0.000 0.787 23 V N 0.525 120.423 119.914 -0.026 0.000 2.261 23 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 23 V C 2.289 178.374 176.094 -0.015 0.000 1.047 23 V CA 2.256 64.544 62.300 -0.020 0.000 1.015 23 V CB -1.173 30.641 31.823 -0.015 0.000 0.642 23 V HN 0.186 nan 8.190 nan 0.000 0.446 24 D N 0.267 120.656 120.400 -0.017 0.000 2.087 24 D HA -0.151 4.485 4.640 -0.007 0.000 0.192 24 D C 2.137 178.444 176.300 0.012 0.000 0.993 24 D CA 1.808 55.809 54.000 0.000 0.000 0.828 24 D CB -0.109 40.693 40.800 0.003 0.000 0.968 24 D HN 0.249 nan 8.370 nan 0.000 0.448 25 V N 1.073 120.991 119.914 0.006 0.000 2.332 25 V HA -0.262 3.853 4.120 -0.007 0.000 0.248 25 V C 2.778 178.878 176.094 0.010 0.000 1.055 25 V CA 1.659 63.976 62.300 0.029 0.000 1.038 25 V CB -0.463 31.382 31.823 0.036 0.000 0.651 25 V HN 0.284 nan 8.190 nan 0.000 0.450 26 M N -0.957 118.636 119.600 -0.013 0.000 2.159 26 M HA -0.166 4.310 4.480 -0.007 0.000 0.263 26 M C 2.434 178.733 176.300 -0.002 0.000 1.063 26 M CA 1.737 57.027 55.300 -0.017 0.000 1.110 26 M CB -0.445 32.136 32.600 -0.030 0.000 1.374 26 M HN 0.211 nan 8.290 nan 0.000 0.411 27 R N -0.278 120.224 120.500 0.004 0.000 2.115 27 R HA -0.067 4.269 4.340 -0.007 0.000 0.230 27 R C 2.189 178.497 176.300 0.013 0.000 1.111 27 R CA 1.032 57.138 56.100 0.009 0.000 0.976 27 R CB -0.194 30.112 30.300 0.010 0.000 0.870 27 R HN 0.383 nan 8.270 nan 0.000 0.445 28 R N 0.103 120.613 120.500 0.018 0.000 2.115 28 R HA -0.034 4.302 4.340 -0.007 0.000 0.230 28 R C 1.889 178.199 176.300 0.017 0.000 1.111 28 R CA 1.234 57.347 56.100 0.022 0.000 0.976 28 R CB -0.100 30.220 30.300 0.034 0.000 0.870 28 R HN 0.143 nan 8.270 nan 0.000 0.445 29 A N -0.011 122.816 122.820 0.012 0.000 2.238 29 A HA 0.208 4.524 4.320 -0.007 0.000 0.208 29 A C 1.314 178.901 177.584 0.005 0.000 1.177 29 A CA 0.730 52.771 52.037 0.007 0.000 0.804 29 A CB -0.099 18.902 19.000 0.002 0.000 0.823 29 A HN 0.441 nan 8.150 nan 0.000 0.482 30 G N -0.896 107.908 108.800 0.007 0.000 2.136 30 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.242 30 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.242 30 G C 0.061 174.966 174.900 0.007 0.000 0.989 30 G CA 0.233 45.337 45.100 0.007 0.000 0.682 30 G HN 0.465 nan 8.290 nan 0.000 0.522 31 I N 0.676 121.251 120.570 0.008 0.000 2.428 31 I HA 0.242 4.408 4.170 -0.007 0.000 0.289 31 I C 0.744 176.873 176.117 0.020 0.000 1.019 31 I CA -0.416 60.891 61.300 0.012 0.000 1.351 31 I CB 1.055 39.059 38.000 0.007 0.000 1.412 31 I HN -0.053 nan 8.210 nan 0.000 0.513 32 K N 5.600 126.018 120.400 0.031 0.000 2.292 32 K HA 0.347 4.663 4.320 -0.007 0.000 0.290 32 K C -0.901 175.738 176.600 0.066 0.000 1.083 32 K CA -0.282 56.030 56.287 0.041 0.000 0.918 32 K CB 0.817 33.341 32.500 0.039 0.000 1.089 32 K HN 0.325 nan 8.250 nan 0.000 0.473 33 V N 2.838 122.781 119.914 0.048 0.000 2.472 33 V HA 0.240 4.356 4.120 -0.007 0.000 0.290 33 V C 0.079 176.199 176.094 0.043 0.000 1.037 33 V CA -0.639 61.686 62.300 0.042 0.000 0.908 33 V CB 1.857 33.687 31.823 0.012 0.000 0.985 33 V HN 0.676 nan 8.190 nan 0.000 0.454 34 T N 3.834 118.407 114.554 0.032 0.000 2.833 34 T HA 0.376 4.722 4.350 -0.007 0.000 0.297 34 T C -0.334 174.340 174.700 -0.043 0.000 1.015 34 T CA -0.299 61.813 62.100 0.019 0.000 0.963 34 T CB 1.317 70.232 68.868 0.079 0.000 0.955 34 T HN 0.339 nan 8.240 nan 0.000 0.449 35 V N 3.624 123.523 119.914 -0.024 0.000 2.372 35 V HA 0.550 4.666 4.120 -0.007 0.000 0.261 35 V C 0.529 176.604 176.094 -0.033 0.000 1.055 35 V CA -0.608 61.672 62.300 -0.033 0.000 0.930 35 V CB 0.300 32.112 31.823 -0.018 0.000 1.031 35 V HN 1.015 nan 8.190 nan 0.000 0.479 36 A N 4.461 127.249 122.820 -0.053 0.000 2.260 36 A HA 0.736 5.052 4.320 -0.007 0.000 0.314 36 A C 0.615 178.179 177.584 -0.032 0.000 1.257 36 A CA -0.179 51.832 52.037 -0.044 0.000 0.871 36 A CB 0.845 19.803 19.000 -0.070 0.000 1.166 36 A HN 0.916 nan 8.150 nan 0.000 0.522 37 G N 1.308 110.097 108.800 -0.019 0.000 2.364 37 G HA2 0.396 4.352 3.960 -0.007 0.000 0.267 37 G HA3 0.396 4.352 3.960 -0.007 0.000 0.267 37 G C 0.700 175.593 174.900 -0.012 0.000 1.233 37 G CA -0.314 44.778 45.100 -0.014 0.000 0.885 37 G HN 0.857 nan 8.290 nan 0.000 0.490 38 L N 3.404 124.620 121.223 -0.011 0.000 2.042 38 L HA -0.036 4.300 4.340 -0.007 0.000 0.210 38 L C 2.707 179.575 176.870 -0.004 0.000 1.076 38 L CA 2.739 57.574 54.840 -0.007 0.000 0.749 38 L CB -0.225 41.833 42.059 -0.002 0.000 0.893 38 L HN 0.537 nan 8.230 nan 0.000 0.432 39 A N -1.770 121.049 122.820 -0.003 0.000 2.169 39 A HA 0.537 4.853 4.320 -0.007 0.000 0.212 39 A C 1.175 178.758 177.584 -0.001 0.000 1.153 39 A CA 0.747 52.783 52.037 -0.001 0.000 0.756 39 A CB -0.551 18.448 19.000 -0.000 0.000 0.813 39 A HN 0.652 nan 8.150 nan 0.000 0.471 40 G N -1.018 107.781 108.800 -0.002 0.000 2.332 40 G HA2 0.158 4.114 3.960 -0.007 0.000 0.265 40 G HA3 0.158 4.114 3.960 -0.007 0.000 0.265 40 G C 0.158 175.057 174.900 -0.001 0.000 1.329 40 G CA 0.145 45.245 45.100 -0.001 0.000 0.949 40 G HN 0.150 nan 8.290 nan 0.000 0.476 41 K N 0.540 120.940 120.400 0.001 0.000 2.361 41 K HA 0.209 4.525 4.320 -0.007 0.000 0.196 41 K C 0.533 177.133 176.600 0.000 0.000 1.039 41 K CA 0.748 57.035 56.287 0.001 0.000 1.001 41 K CB -0.131 32.371 32.500 0.003 0.000 0.795 41 K HN 0.422 nan 8.250 nan 0.000 0.495 42 D N 2.039 122.439 120.400 -0.000 0.000 2.368 42 D HA 0.059 4.695 4.640 -0.007 0.000 0.240 42 D C -2.220 174.079 176.300 -0.002 0.000 1.169 42 D CA -1.415 52.585 54.000 -0.001 0.000 0.906 42 D CB 0.144 40.944 40.800 -0.000 0.000 1.187 42 D HN 0.035 nan 8.370 nan 0.000 0.435 43 P HA -0.008 nan 4.420 nan 0.000 0.265 43 P C -0.611 176.687 177.300 -0.003 0.000 1.187 43 P CA 0.044 63.143 63.100 -0.002 0.000 0.766 43 P CB 0.571 32.270 31.700 -0.002 0.000 0.820 44 V N 3.633 123.544 119.914 -0.005 0.000 2.417 44 V HA 0.257 4.372 4.120 -0.007 0.000 0.291 44 V C 0.218 176.308 176.094 -0.007 0.000 1.024 44 V CA -0.485 61.811 62.300 -0.006 0.000 0.861 44 V CB 1.362 33.181 31.823 -0.007 0.000 0.985 44 V HN 0.474 nan 8.190 nan 0.000 0.436 45 Q N 3.275 123.071 119.800 -0.007 0.000 2.314 45 Q HA 0.312 4.648 4.340 -0.007 0.000 0.257 45 Q C -0.500 175.494 176.000 -0.010 0.000 0.975 45 Q CA -0.391 55.407 55.803 -0.007 0.000 0.933 45 Q CB 0.880 29.614 28.738 -0.006 0.000 1.195 45 Q HN 0.883 nan 8.270 nan 0.000 0.426 46 C N 1.591 120.884 119.300 -0.011 0.000 2.411 46 C HA 0.142 4.598 4.460 -0.007 0.000 0.358 46 C C 2.249 177.229 174.990 -0.016 0.000 1.349 46 C CA 0.084 59.093 59.018 -0.014 0.000 2.326 46 C CB 0.866 28.596 27.740 -0.015 0.000 2.166 46 C HN 1.101 nan 8.230 nan 0.000 0.609 47 S N 0.653 116.341 115.700 -0.021 0.000 2.402 47 S HA -0.187 4.279 4.470 -0.007 0.000 0.233 47 S C 1.097 175.685 174.600 -0.020 0.000 1.030 47 S CA 1.535 59.720 58.200 -0.024 0.000 1.003 47 S CB -0.275 62.905 63.200 -0.033 0.000 0.813 47 S HN 0.742 nan 8.310 nan 0.000 0.477 48 R N 1.033 121.522 120.500 -0.017 0.000 2.767 48 R HA 0.330 4.666 4.340 -0.007 0.000 0.377 48 R C -0.385 175.910 176.300 -0.010 0.000 1.151 48 R CA 0.153 56.245 56.100 -0.013 0.000 1.046 48 R CB -0.420 29.873 30.300 -0.012 0.000 1.404 48 R HN 0.243 nan 8.270 nan 0.000 0.580 49 D N -1.508 118.886 120.400 -0.010 0.000 3.059 49 D HA -0.170 4.466 4.640 -0.007 0.000 0.213 49 D C -0.378 175.918 176.300 -0.006 0.000 1.144 49 D CA 0.874 54.870 54.000 -0.008 0.000 0.975 49 D CB -1.205 39.591 40.800 -0.006 0.000 1.125 49 D HN 0.088 nan 8.370 nan 0.000 0.412 50 V N 1.117 121.027 119.914 -0.007 0.000 2.572 50 V HA 0.131 4.247 4.120 -0.007 0.000 0.291 50 V C 0.923 177.013 176.094 -0.006 0.000 1.039 50 V CA -0.208 62.089 62.300 -0.005 0.000 1.055 50 V CB 1.789 33.608 31.823 -0.006 0.000 0.969 50 V HN -0.070 nan 8.190 nan 0.000 0.482 51 V N 7.204 127.115 119.914 -0.004 0.000 2.350 51 V HA 0.447 4.563 4.120 -0.007 0.000 0.276 51 V C 0.016 176.108 176.094 -0.004 0.000 1.028 51 V CA -0.274 62.023 62.300 -0.004 0.000 0.860 51 V CB 1.291 33.112 31.823 -0.003 0.000 0.990 51 V HN 0.616 nan 8.190 nan 0.000 0.453 52 I N 3.868 124.435 120.570 -0.005 0.000 2.441 52 I HA 0.389 4.555 4.170 -0.007 0.000 0.295 52 I C -0.298 175.817 176.117 -0.004 0.000 0.994 52 I CA -0.341 60.956 61.300 -0.005 0.000 1.144 52 I CB 1.795 39.790 38.000 -0.007 0.000 1.314 52 I HN 0.499 nan 8.210 nan 0.000 0.445 53 C N 7.583 126.881 119.300 -0.003 0.000 2.246 53 C HA 0.343 4.799 4.460 -0.007 0.000 0.329 53 C C -1.649 173.340 174.990 -0.002 0.000 1.221 53 C CA -1.227 57.790 59.018 -0.002 0.000 1.697 53 C CB -0.376 27.364 27.740 0.000 0.000 2.312 53 C HN 0.503 nan 8.230 nan 0.000 0.509 54 P HA 0.122 nan 4.420 nan 0.000 0.272 54 P C 0.166 177.466 177.300 -0.001 0.000 1.230 54 P CA 0.234 63.331 63.100 -0.005 0.000 0.788 54 P CB 1.012 32.707 31.700 -0.007 0.000 0.949 55 D N -0.120 120.280 120.400 0.001 0.000 2.224 55 D HA 0.117 4.753 4.640 -0.007 0.000 0.205 55 D C 0.851 177.157 176.300 0.010 0.000 0.965 55 D CA 1.222 55.226 54.000 0.007 0.000 0.852 55 D CB 0.246 41.054 40.800 0.012 0.000 0.947 55 D HN 0.532 nan 8.370 nan 0.000 0.494 56 A N -0.145 122.679 122.820 0.007 0.000 2.564 56 A HA 0.494 4.809 4.320 -0.007 0.000 0.291 56 A C -0.594 176.992 177.584 0.004 0.000 1.102 56 A CA -0.516 51.527 52.037 0.010 0.000 0.660 56 A CB 0.835 19.848 19.000 0.022 0.000 1.283 56 A HN 0.024 nan 8.150 nan 0.000 0.430 57 S N -0.362 115.342 115.700 0.006 0.000 2.617 57 S HA 0.419 4.885 4.470 -0.007 0.000 0.269 57 S C 0.961 175.561 174.600 0.001 0.000 1.292 57 S CA 0.023 58.224 58.200 0.002 0.000 1.010 57 S CB 0.864 64.067 63.200 0.004 0.000 0.944 57 S HN 1.647 nan 8.310 nan 0.000 0.536 58 L N 1.062 122.281 121.223 -0.007 0.000 2.083 58 L HA -0.020 4.316 4.340 -0.007 0.000 0.209 58 L C 2.515 179.388 176.870 0.005 0.000 1.083 58 L CA 2.160 56.993 54.840 -0.012 0.000 0.752 58 L CB -1.196 40.852 42.059 -0.019 0.000 0.899 58 L HN 1.034 nan 8.230 nan 0.000 0.433 59 E N -0.687 119.517 120.200 0.006 0.000 2.070 59 E HA -0.288 4.058 4.350 -0.007 0.000 0.197 59 E C 1.674 178.288 176.600 0.022 0.000 1.004 59 E CA 1.941 58.348 56.400 0.012 0.000 0.805 59 E CB -0.072 29.633 29.700 0.007 0.000 0.744 59 E HN 0.544 nan 8.360 nan 0.000 0.451 60 D N -0.400 120.014 120.400 0.024 0.000 2.123 60 D HA -0.042 4.594 4.640 -0.007 0.000 0.200 60 D C 1.777 178.112 176.300 0.058 0.000 0.976 60 D CA 1.382 55.401 54.000 0.032 0.000 0.831 60 D CB -0.248 40.567 40.800 0.026 0.000 0.974 60 D HN 0.323 nan 8.370 nan 0.000 0.469 61 A N 0.674 123.535 122.820 0.068 0.000 1.933 61 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 61 A C 2.021 179.733 177.584 0.214 0.000 1.175 61 A CA 1.642 53.760 52.037 0.135 0.000 0.628 61 A CB -0.520 18.517 19.000 0.061 0.000 0.814 61 A HN 0.149 nan 8.150 nan 0.000 0.444 62 K N 0.121 120.600 120.400 0.131 0.000 2.063 62 K HA -0.194 4.122 4.320 -0.007 0.000 0.208 62 K C 1.836 178.504 176.600 0.113 0.000 1.048 62 K CA 1.809 58.179 56.287 0.139 0.000 0.928 62 K CB -0.177 32.361 32.500 0.064 0.000 0.713 62 K HN 0.484 nan 8.250 nan 0.000 0.442 63 K N 0.611 121.053 120.400 0.070 0.000 2.283 63 K HA -0.094 4.222 4.320 -0.007 0.000 0.202 63 K C 0.166 176.773 176.600 0.011 0.000 1.048 63 K CA 0.810 57.117 56.287 0.033 0.000 0.948 63 K CB 0.051 32.564 32.500 0.022 0.000 0.742 63 K HN 0.243 nan 8.250 nan 0.000 0.458 64 E N 1.507 121.724 120.200 0.028 0.000 1.852 64 E HA 0.122 4.467 4.350 -0.007 0.000 0.276 64 E C 0.066 176.531 176.600 -0.224 0.000 1.163 64 E CA -0.441 55.930 56.400 -0.049 0.000 1.117 64 E CB 0.067 29.773 29.700 0.011 0.000 1.124 64 E HN 0.315 nan 8.360 nan 0.000 0.458 65 G N 3.544 112.237 108.800 -0.179 0.000 2.992 65 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.340 65 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.340 65 G C -2.483 172.202 174.900 -0.358 0.000 1.539 65 G CA -1.227 43.733 45.100 -0.232 0.000 0.997 65 G HN 0.297 nan 8.290 nan 0.000 0.561 66 P HA 0.468 nan 4.420 nan 0.000 0.277 66 P C -0.615 176.505 177.300 -0.299 0.000 1.240 66 P CA -0.197 62.801 63.100 -0.171 0.000 0.798 66 P CB 0.376 32.036 31.700 -0.067 0.000 0.979 67 Y N 0.001 120.296 120.300 -0.008 0.000 2.420 67 Y HA 0.181 4.728 4.550 -0.005 0.000 0.334 67 Y C 1.644 177.538 175.900 -0.010 0.000 1.094 67 Y CA -0.000 58.094 58.100 -0.009 0.000 1.126 67 Y CB 0.835 39.290 38.460 -0.008 0.000 1.217 67 Y HN 0.384 nan 8.280 nan 0.000 0.462 68 D N 0.853 121.332 120.400 0.131 0.000 2.269 68 D HA -0.029 4.606 4.640 -0.007 0.000 0.208 68 D C -0.359 175.980 176.300 0.065 0.000 0.963 68 D CA 1.152 55.193 54.000 0.068 0.000 0.864 68 D CB 0.712 41.535 40.800 0.038 0.000 0.936 68 D HN 0.194 nan 8.370 nan 0.000 0.505 69 V N 0.530 120.499 119.914 0.091 0.000 3.000 69 V HA 0.237 4.353 4.120 -0.007 0.000 0.300 69 V C -1.568 174.539 176.094 0.021 0.000 1.251 69 V CA -0.699 61.625 62.300 0.039 0.000 0.972 69 V CB 2.584 34.402 31.823 -0.010 0.000 1.065 69 V HN -0.279 nan 8.190 nan 0.000 0.431 70 V N 6.684 126.600 119.914 0.002 0.000 2.384 70 V HA 0.567 4.683 4.120 -0.007 0.000 0.287 70 V C -0.287 175.803 176.094 -0.007 0.000 1.020 70 V CA -0.511 61.767 62.300 -0.038 0.000 0.850 70 V CB 1.791 33.602 31.823 -0.021 0.000 0.987 70 V HN 0.667 nan 8.190 nan 0.000 0.436 71 V N 6.667 126.572 119.914 -0.016 0.000 2.435 71 V HA 0.502 4.618 4.120 -0.007 0.000 0.290 71 V C -0.228 175.903 176.094 0.063 0.000 1.030 71 V CA -0.534 61.798 62.300 0.054 0.000 0.881 71 V CB 1.747 33.597 31.823 0.044 0.000 0.983 71 V HN 0.639 nan 8.190 nan 0.000 0.445 72 L N 6.996 128.284 121.223 0.108 0.000 2.318 72 L HA 0.469 4.805 4.340 -0.007 0.000 0.277 72 L C -2.531 174.363 176.870 0.040 0.000 1.008 72 L CA -1.650 53.226 54.840 0.060 0.000 0.846 72 L CB 1.781 43.871 42.059 0.052 0.000 1.220 72 L HN 0.420 nan 8.230 nan 0.000 0.423 73 P HA 0.160 nan 4.420 nan 0.000 0.273 73 P C 0.221 177.490 177.300 -0.052 0.000 1.250 73 P CA -0.193 62.894 63.100 -0.021 0.000 0.793 73 P CB 0.841 32.534 31.700 -0.012 0.000 1.011 74 G N -1.050 107.701 108.800 -0.081 0.000 2.714 74 G HA2 0.553 4.509 3.960 -0.007 0.000 0.197 74 G HA3 0.553 4.509 3.960 -0.007 0.000 0.197 74 G C -0.148 174.716 174.900 -0.060 0.000 1.449 74 G CA -0.482 44.572 45.100 -0.077 0.000 1.065 74 G HN 0.832 nan 8.290 nan 0.000 0.575 75 G N -1.169 107.590 108.800 -0.069 0.000 3.338 75 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.686 75 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.686 75 G C 0.406 175.272 174.900 -0.057 0.000 1.053 75 G CA 0.258 45.320 45.100 -0.062 0.000 0.852 75 G HN 0.557 nan 8.290 nan 0.000 0.545 76 N N 0.424 119.086 118.700 -0.063 0.000 2.018 76 N HA -0.147 4.589 4.740 -0.007 0.000 0.196 76 N C 2.483 177.971 175.510 -0.036 0.000 1.043 76 N CA 1.698 54.717 53.050 -0.052 0.000 0.856 76 N CB -0.228 38.226 38.487 -0.056 0.000 1.042 76 N HN 0.707 nan 8.380 nan 0.000 0.423 77 L N 1.071 122.275 121.223 -0.031 0.000 2.093 77 L HA 0.041 4.377 4.340 -0.007 0.000 0.208 77 L C 2.059 178.918 176.870 -0.017 0.000 1.085 77 L CA 1.699 56.526 54.840 -0.021 0.000 0.755 77 L CB -1.085 40.962 42.059 -0.019 0.000 0.904 77 L HN 0.170 nan 8.230 nan 0.000 0.435 78 G N -0.981 107.806 108.800 -0.021 0.000 2.421 78 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.216 78 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.216 78 G C 1.590 176.484 174.900 -0.011 0.000 1.171 78 G CA 0.747 45.837 45.100 -0.016 0.000 0.775 78 G HN 0.605 nan 8.290 nan 0.000 0.543 79 A N 0.005 122.814 122.820 -0.018 0.000 1.969 79 A HA -0.046 4.269 4.320 -0.007 0.000 0.218 79 A C 2.256 179.834 177.584 -0.011 0.000 1.169 79 A CA 1.981 54.010 52.037 -0.014 0.000 0.635 79 A CB -0.410 18.575 19.000 -0.025 0.000 0.810 79 A HN 0.482 nan 8.150 nan 0.000 0.445 80 Q N -0.053 119.739 119.800 -0.013 0.000 2.046 80 Q HA -0.193 4.143 4.340 -0.007 0.000 0.200 80 Q C 1.865 177.866 176.000 0.000 0.000 0.975 80 Q CA 1.830 57.626 55.803 -0.012 0.000 0.836 80 Q CB -0.228 28.503 28.738 -0.012 0.000 0.896 80 Q HN 0.834 nan 8.270 nan 0.000 0.428 81 N N -0.130 118.574 118.700 0.005 0.000 2.120 81 N HA -0.154 4.582 4.740 -0.007 0.000 0.188 81 N C 1.869 177.402 175.510 0.038 0.000 1.024 81 N CA 1.123 54.183 53.050 0.017 0.000 0.852 81 N CB -0.044 38.449 38.487 0.010 0.000 1.003 81 N HN 0.195 nan 8.380 nan 0.000 0.424 82 L N 0.353 121.600 121.223 0.041 0.000 2.046 82 L HA -0.149 4.187 4.340 -0.007 0.000 0.208 82 L C 2.234 179.196 176.870 0.153 0.000 1.077 82 L CA 0.943 55.833 54.840 0.084 0.000 0.747 82 L CB -0.378 41.720 42.059 0.065 0.000 0.896 82 L HN 0.154 nan 8.230 nan 0.000 0.432 83 S N -0.489 115.233 115.700 0.036 0.000 2.419 83 S HA -0.160 4.306 4.470 -0.007 0.000 0.233 83 S C 1.531 176.099 174.600 -0.054 0.000 1.016 83 S CA 1.135 59.264 58.200 -0.119 0.000 0.974 83 S CB -0.196 62.931 63.200 -0.121 0.000 0.786 83 S HN 0.488 nan 8.310 nan 0.000 0.492 84 E N 0.780 121.010 120.200 0.050 0.000 2.474 84 E HA 0.151 4.497 4.350 -0.007 0.000 0.195 84 E C 0.145 176.817 176.600 0.120 0.000 1.039 84 E CA -0.186 56.257 56.400 0.072 0.000 0.881 84 E CB 0.392 30.113 29.700 0.035 0.000 0.970 84 E HN 0.143 nan 8.360 nan 0.000 0.486 85 S N 0.305 116.109 115.700 0.173 0.000 2.452 85 S HA 0.383 4.848 4.470 -0.007 0.000 0.284 85 S C 0.952 175.587 174.600 0.058 0.000 1.171 85 S CA -0.266 57.995 58.200 0.103 0.000 1.064 85 S CB 1.212 64.452 63.200 0.066 0.000 0.967 85 S HN 0.248 nan 8.310 nan 0.000 0.484 86 A N 5.180 128.010 122.820 0.016 0.000 1.969 86 A HA 0.182 4.498 4.320 -0.007 0.000 0.218 86 A C 2.275 179.802 177.584 -0.094 0.000 1.169 86 A CA 1.501 53.515 52.037 -0.038 0.000 0.635 86 A CB -1.035 17.958 19.000 -0.011 0.000 0.810 86 A HN 1.123 nan 8.150 nan 0.000 0.445 87 A N -0.441 122.341 122.820 -0.063 0.000 1.902 87 A HA 0.002 4.317 4.320 -0.007 0.000 0.217 87 A C 2.181 179.702 177.584 -0.105 0.000 1.181 87 A CA 1.779 53.777 52.037 -0.064 0.000 0.623 87 A CB -0.817 18.163 19.000 -0.033 0.000 0.818 87 A HN 0.375 nan 8.150 nan 0.000 0.443 88 V N 0.232 120.068 119.914 -0.131 0.000 2.427 88 V HA -0.233 3.883 4.120 -0.007 0.000 0.248 88 V C 2.484 178.351 176.094 -0.379 0.000 1.051 88 V CA 2.212 64.412 62.300 -0.166 0.000 1.048 88 V CB -0.654 31.144 31.823 -0.042 0.000 0.666 88 V HN 0.670 nan 8.190 nan 0.000 0.456 89 K N 0.303 120.269 120.400 -0.723 0.000 2.032 89 K HA -0.285 4.031 4.320 -0.007 0.000 0.209 89 K C 2.246 178.665 176.600 -0.303 0.000 1.048 89 K CA 2.221 58.021 56.287 -0.812 0.000 0.927 89 K CB -0.164 31.982 32.500 -0.589 0.000 0.712 89 K HN 0.564 nan 8.250 nan 0.000 0.441 90 E N 0.465 120.545 120.200 -0.199 0.000 2.051 90 E HA -0.195 4.150 4.350 -0.007 0.000 0.192 90 E C 2.089 178.642 176.600 -0.078 0.000 0.991 90 E CA 1.440 57.777 56.400 -0.106 0.000 0.799 90 E CB -0.077 29.579 29.700 -0.073 0.000 0.748 90 E HN 0.356 nan 8.360 nan 0.000 0.449 91 I N 0.858 121.380 120.570 -0.079 0.000 2.163 91 I HA -0.321 3.845 4.170 -0.007 0.000 0.243 91 I C 2.419 178.516 176.117 -0.033 0.000 1.085 91 I CA 1.019 62.295 61.300 -0.040 0.000 1.347 91 I CB -0.229 37.747 38.000 -0.041 0.000 1.044 91 I HN 0.225 nan 8.210 nan 0.000 0.408 92 L N 0.099 121.288 121.223 -0.056 0.000 2.056 92 L HA -0.193 4.143 4.340 -0.007 0.000 0.207 92 L C 2.674 179.534 176.870 -0.017 0.000 1.078 92 L CA 1.137 55.965 54.840 -0.019 0.000 0.749 92 L CB -0.664 41.396 42.059 0.003 0.000 0.901 92 L HN 0.174 nan 8.230 nan 0.000 0.433 93 K N 0.507 120.882 120.400 -0.043 0.000 2.026 93 K HA -0.188 4.128 4.320 -0.007 0.000 0.208 93 K C 1.955 178.541 176.600 -0.023 0.000 1.048 93 K CA 1.509 57.773 56.287 -0.038 0.000 0.929 93 K CB -0.252 32.215 32.500 -0.054 0.000 0.713 93 K HN 0.418 nan 8.250 nan 0.000 0.439 94 E N 0.488 120.677 120.200 -0.019 0.000 2.106 94 E HA -0.210 4.136 4.350 -0.007 0.000 0.192 94 E C 2.131 178.735 176.600 0.007 0.000 0.984 94 E CA 0.876 57.272 56.400 -0.006 0.000 0.806 94 E CB 0.035 29.733 29.700 -0.003 0.000 0.750 94 E HN 0.199 nan 8.360 nan 0.000 0.458 95 Q N 1.295 121.104 119.800 0.014 0.000 2.079 95 Q HA -0.217 4.119 4.340 -0.007 0.000 0.200 95 Q C 1.883 177.896 176.000 0.023 0.000 0.974 95 Q CA 1.868 57.688 55.803 0.028 0.000 0.840 95 Q CB -0.020 28.739 28.738 0.036 0.000 0.898 95 Q HN 0.266 nan 8.270 nan 0.000 0.430 96 E N -0.324 119.886 120.200 0.017 0.000 2.077 96 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 96 E C 1.589 178.195 176.600 0.011 0.000 0.989 96 E CA 1.470 57.881 56.400 0.018 0.000 0.800 96 E CB -0.195 29.513 29.700 0.013 0.000 0.746 96 E HN 0.570 nan 8.360 nan 0.000 0.452 97 N N 0.013 118.715 118.700 0.002 0.000 2.223 97 N HA -0.184 4.552 4.740 -0.007 0.000 0.185 97 N C 1.563 177.075 175.510 0.004 0.000 1.016 97 N CA 1.200 54.250 53.050 -0.001 0.000 0.863 97 N CB -0.151 38.332 38.487 -0.007 0.000 0.983 97 N HN 0.217 nan 8.380 nan 0.000 0.429 98 R N 0.881 121.385 120.500 0.007 0.000 2.356 98 R HA 0.176 4.511 4.340 -0.007 0.000 0.234 98 R C -0.287 176.019 176.300 0.011 0.000 0.929 98 R CA 0.002 56.107 56.100 0.008 0.000 1.084 98 R CB 0.267 30.572 30.300 0.008 0.000 1.105 98 R HN -0.184 nan 8.270 nan 0.000 0.515 99 K N -0.244 120.165 120.400 0.014 0.000 3.125 99 K HA -0.117 4.199 4.320 -0.007 0.000 0.268 99 K C -0.157 176.455 176.600 0.019 0.000 1.078 99 K CA 1.146 57.443 56.287 0.017 0.000 0.775 99 K CB -2.162 30.346 32.500 0.013 0.000 1.253 99 K HN 0.624 nan 8.250 nan 0.000 0.486 100 G N 0.462 109.276 108.800 0.025 0.000 2.371 100 G HA2 0.537 4.493 3.960 -0.007 0.000 0.326 100 G HA3 0.537 4.493 3.960 -0.007 0.000 0.326 100 G C -0.231 174.689 174.900 0.033 0.000 1.127 100 G CA -0.873 44.246 45.100 0.031 0.000 0.885 100 G HN 0.169 nan 8.290 nan 0.000 0.477 101 L N 1.781 123.021 121.223 0.029 0.000 2.485 101 L HA 0.418 4.754 4.340 -0.007 0.000 0.275 101 L C -0.148 176.740 176.870 0.030 0.000 1.207 101 L CA 0.317 55.171 54.840 0.024 0.000 0.855 101 L CB 0.280 42.343 42.059 0.007 0.000 1.114 101 L HN 0.366 nan 8.230 nan 0.000 0.485 102 I N 4.955 125.548 120.570 0.038 0.000 2.466 102 I HA 0.599 4.765 4.170 -0.007 0.000 0.289 102 I C -0.512 175.647 176.117 0.069 0.000 1.026 102 I CA -0.591 60.739 61.300 0.051 0.000 1.078 102 I CB 1.745 39.782 38.000 0.062 0.000 1.249 102 I HN 0.767 nan 8.210 nan 0.000 0.429 103 A N 5.148 128.022 122.820 0.090 0.000 2.356 103 A HA 0.957 5.273 4.320 -0.007 0.000 0.310 103 A C -0.896 176.887 177.584 0.331 0.000 1.075 103 A CA -0.476 51.676 52.037 0.192 0.000 0.746 103 A CB 1.585 20.593 19.000 0.014 0.000 1.221 103 A HN 0.800 nan 8.150 nan 0.000 0.443 104 A N 2.085 125.104 122.820 0.331 0.000 2.449 104 A HA 0.801 5.117 4.320 -0.007 0.000 0.302 104 A C -1.026 176.438 177.584 -0.199 0.000 1.048 104 A CA -0.360 51.741 52.037 0.107 0.000 0.708 104 A CB 1.044 20.068 19.000 0.040 0.000 1.274 104 A HN 1.389 nan 8.150 nan 0.000 0.410 105 I N 1.430 121.754 120.570 -0.410 0.000 2.689 105 I HA 0.536 4.702 4.170 -0.007 0.000 0.299 105 I C 0.760 176.709 176.117 -0.280 0.000 1.059 105 I CA -0.076 60.866 61.300 -0.597 0.000 1.055 105 I CB 1.607 38.916 38.000 -1.151 0.000 1.243 105 I HN 1.306 nan 8.210 nan 0.000 0.425 106 C N 3.969 123.156 119.300 -0.189 0.000 4.909 106 C HA -0.340 4.115 4.460 -0.007 0.000 0.274 106 C C 2.146 177.128 174.990 -0.014 0.000 2.031 106 C CA 1.243 60.234 59.018 -0.046 0.000 1.853 106 C CB -1.689 26.014 27.740 -0.062 0.000 3.229 106 C HN 1.038 nan 8.230 nan 0.000 0.654 107 A N 0.614 123.409 122.820 -0.040 0.000 2.147 107 A HA 0.418 4.734 4.320 -0.007 0.000 0.211 107 A C 2.132 179.694 177.584 -0.036 0.000 1.160 107 A CA 1.993 54.012 52.037 -0.030 0.000 0.781 107 A CB -0.958 18.014 19.000 -0.048 0.000 0.842 107 A HN 1.971 nan 8.150 nan 0.000 0.475 108 G N 1.316 110.082 108.800 -0.056 0.000 2.505 108 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.220 108 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.220 108 G C -0.318 174.566 174.900 -0.027 0.000 1.145 108 G CA 1.397 46.471 45.100 -0.043 0.000 0.761 108 G HN 0.492 nan 8.290 nan 0.000 0.571 109 P HA -0.083 nan 4.420 nan 0.000 0.221 109 P C 2.152 179.426 177.300 -0.043 0.000 1.145 109 P CA 1.883 64.951 63.100 -0.054 0.000 0.795 109 P CB -0.301 31.345 31.700 -0.090 0.000 0.775 110 T N -3.629 110.912 114.554 -0.021 0.000 3.007 110 T HA -0.023 4.323 4.350 -0.007 0.000 0.270 110 T C 1.803 176.500 174.700 -0.005 0.000 1.107 110 T CA 0.987 63.086 62.100 -0.001 0.000 1.118 110 T CB -0.899 67.968 68.868 -0.001 0.000 0.889 110 T HN 0.006 nan 8.240 nan 0.000 0.506 111 A N 1.376 124.190 122.820 -0.011 0.000 2.014 111 A HA 0.278 4.594 4.320 -0.007 0.000 0.218 111 A C 2.342 179.933 177.584 0.012 0.000 1.163 111 A CA 0.755 52.771 52.037 -0.035 0.000 0.652 111 A CB -0.681 18.342 19.000 0.039 0.000 0.808 111 A HN 0.562 nan 8.150 nan 0.000 0.449 112 L N -1.063 120.206 121.223 0.076 0.000 2.056 112 L HA -0.128 4.208 4.340 -0.007 0.000 0.207 112 L C 2.518 179.554 176.870 0.277 0.000 1.078 112 L CA 0.992 55.929 54.840 0.162 0.000 0.749 112 L CB -0.569 41.566 42.059 0.126 0.000 0.901 112 L HN 0.464 nan 8.230 nan 0.000 0.433 113 L N 0.564 121.960 121.223 0.287 0.000 2.027 113 L HA -0.105 4.231 4.340 -0.007 0.000 0.206 113 L C 2.658 179.673 176.870 0.242 0.000 1.074 113 L CA 2.013 57.127 54.840 0.457 0.000 0.745 113 L CB -0.798 41.478 42.059 0.361 0.000 0.898 113 L HN 0.123 nan 8.230 nan 0.000 0.433 114 A N -1.163 121.672 122.820 0.025 0.000 1.940 114 A HA -0.256 4.060 4.320 -0.007 0.000 0.219 114 A C 1.841 179.317 177.584 -0.181 0.000 1.176 114 A CA 2.038 53.988 52.037 -0.144 0.000 0.631 114 A CB -1.104 17.683 19.000 -0.355 0.000 0.814 114 A HN 0.771 nan 8.150 nan 0.000 0.446 115 H N -0.692 118.408 119.070 0.051 0.000 2.517 115 H HA 0.259 4.810 4.556 -0.008 0.000 0.282 115 H C -0.530 174.736 175.328 -0.104 0.000 1.023 115 H CA -0.050 55.989 56.048 -0.013 0.000 1.169 115 H CB 0.049 29.808 29.762 -0.005 0.000 1.454 115 H HN 0.573 nan 8.280 nan 0.000 0.556 116 E N 1.158 121.313 120.200 -0.075 0.000 2.228 116 E HA -0.186 4.160 4.350 -0.007 0.000 0.213 116 E C -0.682 175.573 176.600 -0.575 0.000 1.282 116 E CA 0.040 56.059 56.400 -0.634 0.000 0.707 116 E CB -0.986 28.284 29.700 -0.716 0.000 1.150 116 E HN 0.452 nan 8.360 nan 0.000 0.362 117 I N 0.254 120.746 120.570 -0.129 0.000 2.359 117 I HA 0.253 4.419 4.170 -0.007 0.000 0.294 117 I C 1.626 177.866 176.117 0.204 0.000 0.987 117 I CA 0.611 61.918 61.300 0.011 0.000 1.225 117 I CB 0.977 39.044 38.000 0.111 0.000 1.366 117 I HN 0.407 nan 8.210 nan 0.000 0.466 118 G N 5.659 114.544 108.800 0.142 0.000 2.283 118 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.280 118 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.280 118 G C 0.316 175.455 174.900 0.398 0.000 1.029 118 G CA -0.175 45.082 45.100 0.262 0.000 0.840 118 G HN 0.569 nan 8.290 nan 0.000 0.505 119 F N -0.307 119.622 119.950 -0.035 0.000 2.629 119 F HA 0.270 4.792 4.527 -0.008 0.000 0.377 119 F C 1.829 177.558 175.800 -0.118 0.000 1.101 119 F CA 1.085 58.914 58.000 -0.284 0.000 1.301 119 F CB 0.742 39.592 39.000 -0.250 0.000 1.062 119 F HN 0.585 nan 8.300 nan 0.000 0.583 120 G N 1.958 110.750 108.800 -0.012 0.000 2.213 120 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.236 120 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.236 120 G C 0.102 175.084 174.900 0.137 0.000 0.991 120 G CA -0.026 45.109 45.100 0.057 0.000 0.629 120 G HN 0.605 nan 8.290 nan 0.000 0.517 121 S N 0.489 116.340 115.700 0.251 0.000 2.585 121 S HA 0.457 4.922 4.470 -0.007 0.000 0.273 121 S C 0.394 175.146 174.600 0.253 0.000 1.339 121 S CA -0.047 58.304 58.200 0.252 0.000 1.028 121 S CB 1.547 64.918 63.200 0.286 0.000 0.906 121 S HN 0.525 nan 8.310 nan 0.000 0.528 122 K N 1.962 122.446 120.400 0.140 0.000 2.258 122 K HA 0.471 4.786 4.320 -0.007 0.000 0.284 122 K C -0.587 176.033 176.600 0.033 0.000 1.051 122 K CA -0.428 55.909 56.287 0.084 0.000 0.923 122 K CB 0.322 32.846 32.500 0.040 0.000 1.046 122 K HN 0.485 nan 8.250 nan 0.000 0.474 123 V N -0.408 119.487 119.914 -0.032 0.000 3.159 123 V HA 0.666 4.781 4.120 -0.007 0.000 0.308 123 V C -0.776 175.118 176.094 -0.334 0.000 1.190 123 V CA -0.772 61.445 62.300 -0.138 0.000 1.037 123 V CB 1.741 33.446 31.823 -0.197 0.000 1.060 123 V HN 0.773 nan 8.190 nan 0.000 0.437 124 T N 0.848 115.205 114.554 -0.329 0.000 2.887 124 T HA 0.932 5.278 4.350 -0.007 0.000 0.292 124 T C -0.375 174.200 174.700 -0.209 0.000 1.087 124 T CA 0.512 62.303 62.100 -0.515 0.000 1.009 124 T CB 1.848 70.488 68.868 -0.380 0.000 1.203 124 T HN 1.864 nan 8.240 nan 0.000 0.518 125 T N -0.616 113.900 114.554 -0.065 0.000 2.665 125 T HA 0.453 4.799 4.350 -0.007 0.000 0.303 125 T C -0.819 173.942 174.700 0.101 0.000 1.334 125 T CA -0.740 61.401 62.100 0.068 0.000 1.011 125 T CB 0.566 69.540 68.868 0.178 0.000 1.573 125 T HN 0.796 nan 8.240 nan 0.000 0.492 126 H N 1.146 120.231 119.070 0.025 0.000 2.707 126 H HA 0.338 4.893 4.556 -0.002 0.000 0.359 126 H C -1.804 173.561 175.328 0.063 0.000 1.113 126 H CA -0.901 55.159 56.048 0.020 0.000 1.422 126 H CB 1.133 30.887 29.762 -0.013 0.000 1.443 126 H HN 0.281 nan 8.280 nan 0.000 0.591 127 P HA -0.209 nan 4.420 nan 0.000 0.217 127 P C 1.222 178.583 177.300 0.101 0.000 1.151 127 P CA 1.440 64.517 63.100 -0.038 0.000 0.849 127 P CB 0.147 31.765 31.700 -0.136 0.000 0.787 128 L N -2.087 119.347 121.223 0.353 0.000 2.456 128 L HA -0.040 4.296 4.340 -0.007 0.000 0.224 128 L C 1.937 178.862 176.870 0.092 0.000 1.148 128 L CA 0.924 55.884 54.840 0.199 0.000 0.825 128 L CB -0.614 41.543 42.059 0.164 0.000 0.937 128 L HN -0.023 nan 8.230 nan 0.000 0.450 129 A N -0.845 122.042 122.820 0.112 0.000 2.390 129 A HA 0.057 4.372 4.320 -0.007 0.000 0.232 129 A C 2.192 179.782 177.584 0.010 0.000 1.233 129 A CA -0.249 51.818 52.037 0.050 0.000 0.907 129 A CB -0.155 18.882 19.000 0.063 0.000 0.967 129 A HN 0.225 nan 8.150 nan 0.000 0.512 130 R N 0.671 121.144 120.500 -0.046 0.000 2.080 130 R HA -0.182 4.154 4.340 -0.007 0.000 0.236 130 R C 1.064 177.215 176.300 -0.249 0.000 1.137 130 R CA 2.153 58.085 56.100 -0.280 0.000 0.943 130 R CB -0.244 29.760 30.300 -0.493 0.000 0.846 130 R HN 0.411 nan 8.270 nan 0.000 0.431 131 D N 0.297 120.602 120.400 -0.158 0.000 2.123 131 D HA -0.193 4.443 4.640 -0.007 0.000 0.196 131 D C 1.736 177.997 176.300 -0.065 0.000 0.992 131 D CA 1.238 55.170 54.000 -0.113 0.000 0.833 131 D CB -0.156 40.598 40.800 -0.076 0.000 0.954 131 D HN 0.299 nan 8.370 nan 0.000 0.455 132 K N -0.038 120.339 120.400 -0.038 0.000 2.026 132 K HA -0.152 4.164 4.320 -0.007 0.000 0.208 132 K C 2.101 178.712 176.600 0.019 0.000 1.048 132 K CA 0.997 57.280 56.287 -0.006 0.000 0.929 132 K CB -0.099 32.400 32.500 -0.001 0.000 0.713 132 K HN -0.068 nan 8.250 nan 0.000 0.439 133 M N 0.242 119.852 119.600 0.016 0.000 2.159 133 M HA -0.074 4.402 4.480 -0.007 0.000 0.263 133 M C 1.339 177.706 176.300 0.112 0.000 1.063 133 M CA 1.464 56.799 55.300 0.060 0.000 1.110 133 M CB 0.108 32.741 32.600 0.056 0.000 1.374 133 M HN 0.131 nan 8.290 nan 0.000 0.411 134 M N -0.024 119.590 119.600 0.023 0.000 2.561 134 M HA 0.149 4.625 4.480 -0.007 0.000 0.238 134 M C 0.322 176.602 176.300 -0.032 0.000 1.131 134 M CA -0.037 55.270 55.300 0.012 0.000 1.046 134 M CB -1.784 30.770 32.600 -0.077 0.000 1.532 134 M HN 0.183 nan 8.290 nan 0.000 0.497 135 N N 1.760 120.455 118.700 -0.009 0.000 2.434 135 N HA 0.124 4.860 4.740 -0.007 0.000 0.268 135 N C 1.182 176.648 175.510 -0.073 0.000 1.256 135 N CA 1.555 54.588 53.050 -0.028 0.000 0.914 135 N CB 0.445 38.938 38.487 0.011 0.000 1.088 135 N HN 0.581 nan 8.380 nan 0.000 0.478 136 G N 2.384 111.076 108.800 -0.179 0.000 2.213 136 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.236 136 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.236 136 G C 0.706 175.165 174.900 -0.736 0.000 0.991 136 G CA 0.261 45.107 45.100 -0.423 0.000 0.629 136 G HN 1.444 nan 8.290 nan 0.000 0.517 137 G N -0.119 108.414 108.800 -0.445 0.000 2.338 137 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.296 137 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.296 137 G C 0.478 175.078 174.900 -0.501 0.000 1.040 137 G CA 1.084 45.973 45.100 -0.353 0.000 1.004 137 G HN 1.060 nan 8.290 nan 0.000 0.509 138 H N -1.732 117.080 119.070 -0.431 0.000 2.539 138 H HA 0.307 4.859 4.556 -0.007 0.000 0.269 138 H C 0.509 175.246 175.328 -0.986 0.000 0.980 138 H CA 0.782 56.259 56.048 -0.950 0.000 1.152 138 H CB 0.326 28.931 29.762 -1.929 0.000 1.407 138 H HN 0.660 nan 8.280 nan 0.000 0.564 139 Y N -1.071 119.182 120.300 -0.078 0.000 2.728 139 Y HA 0.321 4.867 4.550 -0.006 0.000 0.330 139 Y C 0.175 176.091 175.900 0.026 0.000 1.234 139 Y CA -1.023 57.086 58.100 0.015 0.000 1.070 139 Y CB 1.198 39.698 38.460 0.068 0.000 1.300 139 Y HN -0.315 nan 8.280 nan 0.000 0.467 140 T N 0.929 115.627 114.554 0.241 0.000 2.779 140 T HA 0.311 4.657 4.350 -0.007 0.000 0.280 140 T C -1.466 173.345 174.700 0.185 0.000 0.987 140 T CA -0.484 61.711 62.100 0.159 0.000 0.966 140 T CB 0.277 69.206 68.868 0.100 0.000 0.933 140 T HN 0.375 nan 8.240 nan 0.000 0.442 141 Y N 2.225 122.552 120.300 0.045 0.000 2.301 141 Y HA 0.539 5.085 4.550 -0.008 0.000 0.328 141 Y C 0.552 176.459 175.900 0.012 0.000 1.242 141 Y CA 0.019 58.131 58.100 0.021 0.000 1.323 141 Y CB 1.090 39.554 38.460 0.007 0.000 1.266 141 Y HN 0.589 nan 8.280 nan 0.000 0.527 142 S N 2.374 117.726 115.700 -0.579 0.000 2.569 142 S HA 0.390 4.856 4.470 -0.007 0.000 0.280 142 S C -0.521 173.817 174.600 -0.436 0.000 1.111 142 S CA -0.660 57.335 58.200 -0.342 0.000 0.887 142 S CB 1.375 64.433 63.200 -0.236 0.000 1.095 142 S HN 0.806 nan 8.310 nan 0.000 0.476 143 E N 1.425 121.525 120.200 -0.167 0.000 2.548 143 E HA 0.179 4.525 4.350 -0.007 0.000 0.206 143 E C -0.415 176.134 176.600 -0.086 0.000 1.005 143 E CA -0.178 56.162 56.400 -0.100 0.000 0.951 143 E CB 0.250 29.948 29.700 -0.004 0.000 1.035 143 E HN 0.617 nan 8.360 nan 0.000 0.470 144 N N 1.094 119.736 118.700 -0.097 0.000 2.492 144 N HA 0.049 4.785 4.740 -0.007 0.000 0.262 144 N C 0.870 176.345 175.510 -0.058 0.000 1.202 144 N CA -0.138 52.877 53.050 -0.059 0.000 0.926 144 N CB 0.787 39.245 38.487 -0.048 0.000 1.078 144 N HN 0.027 nan 8.380 nan 0.000 0.454 145 R N 0.790 121.274 120.500 -0.028 0.000 2.127 145 R HA -0.067 4.268 4.340 -0.007 0.000 0.238 145 R C -0.091 176.211 176.300 0.003 0.000 1.134 145 R CA 0.851 56.943 56.100 -0.014 0.000 0.975 145 R CB 0.048 30.354 30.300 0.009 0.000 0.865 145 R HN 0.312 nan 8.270 nan 0.000 0.447 146 V N 0.623 120.548 119.914 0.017 0.000 2.686 146 V HA 0.210 4.326 4.120 -0.007 0.000 0.306 146 V C -1.163 174.944 176.094 0.021 0.000 1.065 146 V CA -0.900 61.432 62.300 0.054 0.000 0.894 146 V CB 2.054 33.934 31.823 0.095 0.000 1.004 146 V HN 0.002 nan 8.190 nan 0.000 0.424 147 E N 3.633 123.843 120.200 0.016 0.000 2.199 147 E HA 0.515 4.861 4.350 -0.007 0.000 0.265 147 E C -0.915 175.698 176.600 0.022 0.000 0.882 147 E CA -0.541 55.855 56.400 -0.007 0.000 0.759 147 E CB 1.648 31.313 29.700 -0.059 0.000 1.148 147 E HN 0.582 nan 8.360 nan 0.000 0.412 148 K N 3.878 124.290 120.400 0.021 0.000 2.483 148 K HA 0.293 4.608 4.320 -0.007 0.000 0.256 148 K C -1.487 175.129 176.600 0.027 0.000 0.961 148 K CA -0.669 55.635 56.287 0.028 0.000 0.873 148 K CB 0.924 33.437 32.500 0.022 0.000 1.107 148 K HN 0.424 nan 8.250 nan 0.000 0.432 149 D N 3.984 124.406 120.400 0.038 0.000 2.464 149 D HA 0.332 4.968 4.640 -0.007 0.000 0.243 149 D C 0.688 177.018 176.300 0.049 0.000 1.104 149 D CA 0.769 54.796 54.000 0.045 0.000 0.883 149 D CB 0.930 41.766 40.800 0.060 0.000 1.050 149 D HN 0.845 nan 8.370 nan 0.000 0.524 150 G N 3.337 112.161 108.800 0.038 0.000 2.596 150 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.304 150 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.304 150 G C 0.700 175.621 174.900 0.036 0.000 1.189 150 G CA 0.407 45.529 45.100 0.037 0.000 0.986 150 G HN 0.541 nan 8.290 nan 0.000 0.548 151 L N 1.078 122.326 121.223 0.042 0.000 2.685 151 L HA 0.408 4.744 4.340 -0.007 0.000 0.233 151 L C 0.062 176.963 176.870 0.052 0.000 1.173 151 L CA -0.211 54.652 54.840 0.040 0.000 0.961 151 L CB 0.084 42.165 42.059 0.036 0.000 1.217 151 L HN 0.231 nan 8.230 nan 0.000 0.478 152 I N 1.466 122.073 120.570 0.062 0.000 2.382 152 I HA 0.308 4.473 4.170 -0.007 0.000 0.286 152 I C -0.610 175.547 176.117 0.066 0.000 1.002 152 I CA -0.292 61.053 61.300 0.076 0.000 1.135 152 I CB 2.025 40.087 38.000 0.104 0.000 1.288 152 I HN -0.005 nan 8.210 nan 0.000 0.448 153 L N 7.779 129.049 121.223 0.079 0.000 2.349 153 L HA 0.623 4.959 4.340 -0.007 0.000 0.278 153 L C -0.169 176.811 176.870 0.184 0.000 0.996 153 L CA -0.036 54.864 54.840 0.100 0.000 0.825 153 L CB 1.650 43.745 42.059 0.062 0.000 1.243 153 L HN 0.763 nan 8.230 nan 0.000 0.412 154 T N 0.401 115.038 114.554 0.138 0.000 2.916 154 T HA 0.730 5.076 4.350 -0.007 0.000 0.292 154 T C -0.541 174.197 174.700 0.062 0.000 1.064 154 T CA -0.724 61.430 62.100 0.091 0.000 1.011 154 T CB 2.013 70.862 68.868 -0.032 0.000 1.152 154 T HN 0.480 nan 8.240 nan 0.000 0.510 155 S N -1.314 114.319 115.700 -0.111 0.000 2.651 155 S HA 0.496 4.962 4.470 -0.007 0.000 0.279 155 S C 0.523 175.016 174.600 -0.178 0.000 1.148 155 S CA -0.908 57.210 58.200 -0.137 0.000 0.837 155 S CB 1.734 64.821 63.200 -0.188 0.000 1.138 155 S HN 0.702 nan 8.310 nan 0.000 0.478 156 R N 0.511 120.940 120.500 -0.119 0.000 2.112 156 R HA 0.304 4.640 4.340 -0.007 0.000 0.216 156 R C 1.059 177.342 176.300 -0.028 0.000 1.080 156 R CA 0.857 56.906 56.100 -0.084 0.000 0.996 156 R CB -0.256 29.991 30.300 -0.089 0.000 0.902 156 R HN 0.706 nan 8.270 nan 0.000 0.449 157 G N -0.710 108.070 108.800 -0.033 0.000 2.428 157 G HA2 0.185 4.141 3.960 -0.007 0.000 0.304 157 G HA3 0.185 4.141 3.960 -0.007 0.000 0.304 157 G C -2.539 172.360 174.900 -0.001 0.000 1.303 157 G CA -0.806 44.321 45.100 0.045 0.000 0.825 157 G HN -0.291 nan 8.290 nan 0.000 0.484 158 P HA -0.057 nan 4.420 nan 0.000 0.216 158 P C 1.944 179.265 177.300 0.035 0.000 1.154 158 P CA 2.199 65.302 63.100 0.006 0.000 0.865 158 P CB 0.069 31.780 31.700 0.019 0.000 0.789 159 G N -1.575 107.260 108.800 0.059 0.000 2.679 159 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.212 159 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.212 159 G C 1.049 176.009 174.900 0.100 0.000 1.137 159 G CA 1.282 46.434 45.100 0.087 0.000 0.787 159 G HN 0.404 nan 8.290 nan 0.000 0.534 160 T N -3.691 110.904 114.554 0.067 0.000 3.085 160 T HA 0.248 4.594 4.350 -0.007 0.000 0.264 160 T C 2.077 176.845 174.700 0.113 0.000 1.019 160 T CA 0.665 62.815 62.100 0.084 0.000 0.910 160 T CB 0.417 69.305 68.868 0.033 0.000 1.059 160 T HN -0.007 nan 8.240 nan 0.000 0.542 161 S N 1.338 117.077 115.700 0.065 0.000 2.370 161 S HA 0.006 4.471 4.470 -0.007 0.000 0.226 161 S C 1.248 175.878 174.600 0.051 0.000 1.033 161 S CA 1.255 59.473 58.200 0.029 0.000 1.011 161 S CB -0.541 62.584 63.200 -0.124 0.000 0.852 161 S HN 0.568 nan 8.310 nan 0.000 0.457 162 F N 1.660 121.671 119.950 0.103 0.000 2.113 162 F HA -0.076 4.448 4.527 -0.005 0.000 0.297 162 F C 2.489 178.337 175.800 0.081 0.000 1.103 162 F CA 1.154 59.201 58.000 0.078 0.000 1.248 162 F CB -0.431 38.597 39.000 0.047 0.000 0.999 162 F HN 0.203 nan 8.300 nan 0.000 0.475 163 E N -0.409 119.957 120.200 0.277 0.000 2.110 163 E HA -0.243 4.103 4.350 -0.007 0.000 0.193 163 E C 1.955 178.663 176.600 0.179 0.000 0.988 163 E CA 1.416 57.926 56.400 0.183 0.000 0.804 163 E CB -0.410 29.378 29.700 0.145 0.000 0.745 163 E HN 0.390 nan 8.360 nan 0.000 0.458 164 F N 1.543 121.513 119.950 0.033 0.000 2.075 164 F HA -0.175 4.349 4.527 -0.006 0.000 0.297 164 F C 2.197 177.999 175.800 0.002 0.000 1.113 164 F CA 1.550 59.553 58.000 0.005 0.000 1.218 164 F CB -0.537 38.454 39.000 -0.015 0.000 0.984 164 F HN -0.040 nan 8.300 nan 0.000 0.472 165 A N 0.634 123.437 122.820 -0.028 0.000 1.902 165 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 165 A C 2.316 179.838 177.584 -0.103 0.000 1.181 165 A CA 1.802 53.746 52.037 -0.156 0.000 0.623 165 A CB -1.242 17.728 19.000 -0.050 0.000 0.818 165 A HN 0.510 nan 8.150 nan 0.000 0.443 166 L N -0.899 120.323 121.223 -0.002 0.000 2.141 166 L HA -0.149 4.187 4.340 -0.007 0.000 0.209 166 L C 3.013 179.866 176.870 -0.029 0.000 1.094 166 L CA 0.812 55.657 54.840 0.009 0.000 0.763 166 L CB -0.447 41.647 42.059 0.058 0.000 0.908 166 L HN 0.445 nan 8.230 nan 0.000 0.437 167 A N 0.311 123.103 122.820 -0.048 0.000 1.930 167 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 167 A C 2.196 179.716 177.584 -0.107 0.000 1.175 167 A CA 1.307 53.310 52.037 -0.057 0.000 0.627 167 A CB -0.510 18.470 19.000 -0.034 0.000 0.815 167 A HN 0.336 nan 8.150 nan 0.000 0.443 168 I N -0.583 119.867 120.570 -0.201 0.000 2.252 168 I HA -0.192 3.974 4.170 -0.007 0.000 0.245 168 I C 2.329 178.379 176.117 -0.112 0.000 1.102 168 I CA 0.969 62.147 61.300 -0.203 0.000 1.385 168 I CB -0.298 37.510 38.000 -0.320 0.000 1.064 168 I HN 0.138 nan 8.210 nan 0.000 0.414 169 V N 0.843 120.702 119.914 -0.091 0.000 2.332 169 V HA -0.322 3.794 4.120 -0.007 0.000 0.248 169 V C 2.501 178.576 176.094 -0.033 0.000 1.055 169 V CA 2.284 64.555 62.300 -0.049 0.000 1.038 169 V CB -0.658 31.148 31.823 -0.029 0.000 0.651 169 V HN 0.517 nan 8.190 nan 0.000 0.450 170 E N 0.245 120.426 120.200 -0.031 0.000 2.072 170 E HA -0.203 4.143 4.350 -0.007 0.000 0.191 170 E C 2.203 178.791 176.600 -0.020 0.000 0.985 170 E CA 1.282 57.671 56.400 -0.019 0.000 0.801 170 E CB -0.235 29.457 29.700 -0.013 0.000 0.750 170 E HN 0.561 nan 8.360 nan 0.000 0.452 171 A N 0.360 123.162 122.820 -0.030 0.000 1.933 171 A HA -0.125 4.191 4.320 -0.007 0.000 0.218 171 A C 1.985 179.557 177.584 -0.019 0.000 1.175 171 A CA 1.029 53.052 52.037 -0.024 0.000 0.628 171 A CB -0.275 18.706 19.000 -0.033 0.000 0.814 171 A HN 0.282 nan 8.150 nan 0.000 0.444 172 L N -0.644 120.565 121.223 -0.024 0.000 2.145 172 L HA 0.093 4.429 4.340 -0.007 0.000 0.201 172 L C 1.308 178.171 176.870 -0.011 0.000 1.075 172 L CA 1.378 56.208 54.840 -0.016 0.000 0.773 172 L CB -0.333 41.715 42.059 -0.019 0.000 0.936 172 L HN 0.302 nan 8.230 nan 0.000 0.451 173 N N -0.780 117.913 118.700 -0.012 0.000 2.184 173 N HA 0.351 5.087 4.740 -0.007 0.000 0.206 173 N C 0.428 175.935 175.510 -0.006 0.000 1.151 173 N CA 0.835 53.880 53.050 -0.008 0.000 0.878 173 N CB 1.191 39.674 38.487 -0.006 0.000 1.014 173 N HN 0.232 nan 8.380 nan 0.000 0.512 174 G N 1.056 109.852 108.800 -0.007 0.000 2.619 174 G HA2 -0.191 3.764 3.960 -0.007 0.000 0.686 174 G HA3 -0.191 3.764 3.960 -0.007 0.000 0.686 174 G C 0.276 175.174 174.900 -0.004 0.000 1.256 174 G CA -0.511 44.586 45.100 -0.005 0.000 0.826 174 G HN 0.073 nan 8.290 nan 0.000 0.619 175 K N -0.048 120.351 120.400 -0.002 0.000 2.097 175 K HA -0.108 4.207 4.320 -0.007 0.000 0.206 175 K C 2.208 178.809 176.600 0.001 0.000 1.049 175 K CA 1.797 58.084 56.287 -0.000 0.000 0.933 175 K CB -0.003 32.497 32.500 0.000 0.000 0.717 175 K HN 0.498 nan 8.250 nan 0.000 0.442 176 E N 1.287 121.487 120.200 0.000 0.000 2.031 176 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 176 E C 1.861 178.462 176.600 0.002 0.000 0.994 176 E CA 1.211 57.611 56.400 0.001 0.000 0.800 176 E CB -0.208 29.492 29.700 0.000 0.000 0.752 176 E HN 0.001 nan 8.360 nan 0.000 0.447 177 V N 1.000 120.914 119.914 0.001 0.000 2.343 177 V HA -0.265 3.851 4.120 -0.007 0.000 0.247 177 V C 2.406 178.502 176.094 0.004 0.000 1.051 177 V CA 1.845 64.146 62.300 0.002 0.000 1.036 177 V CB -1.043 30.780 31.823 0.000 0.000 0.654 177 V HN 0.460 nan 8.190 nan 0.000 0.451 178 A N 0.040 122.862 122.820 0.003 0.000 1.902 178 A HA -0.138 4.178 4.320 -0.007 0.000 0.217 178 A C 2.436 180.026 177.584 0.010 0.000 1.181 178 A CA 2.166 54.207 52.037 0.006 0.000 0.623 178 A CB -0.804 18.198 19.000 0.003 0.000 0.818 178 A HN 0.575 nan 8.150 nan 0.000 0.443 179 A N -0.749 122.075 122.820 0.007 0.000 1.902 179 A HA -0.208 4.108 4.320 -0.007 0.000 0.217 179 A C 2.117 179.705 177.584 0.006 0.000 1.181 179 A CA 1.647 53.688 52.037 0.006 0.000 0.623 179 A CB -0.568 18.434 19.000 0.003 0.000 0.818 179 A HN 0.663 nan 8.150 nan 0.000 0.443 180 Q N -0.593 119.210 119.800 0.006 0.000 2.119 180 Q HA -0.087 4.248 4.340 -0.007 0.000 0.201 180 Q C 2.072 178.078 176.000 0.010 0.000 0.972 180 Q CA 1.500 57.307 55.803 0.006 0.000 0.847 180 Q CB -0.270 28.471 28.738 0.005 0.000 0.903 180 Q HN 0.502 nan 8.270 nan 0.000 0.433 181 V N 1.166 121.089 119.914 0.015 0.000 2.453 181 V HA -0.227 3.889 4.120 -0.007 0.000 0.247 181 V C 2.230 178.342 176.094 0.030 0.000 1.048 181 V CA 1.671 63.986 62.300 0.025 0.000 1.049 181 V CB -0.404 31.436 31.823 0.029 0.000 0.672 181 V HN 0.296 nan 8.190 nan 0.000 0.457 182 K N 0.468 120.883 120.400 0.024 0.000 2.057 182 K HA -0.144 4.172 4.320 -0.007 0.000 0.206 182 K C 2.254 178.851 176.600 -0.006 0.000 1.050 182 K CA 1.372 57.668 56.287 0.016 0.000 0.935 182 K CB -0.366 32.142 32.500 0.013 0.000 0.715 182 K HN 0.373 nan 8.250 nan 0.000 0.439 183 A N 1.878 124.695 122.820 -0.005 0.000 1.896 183 A HA -0.174 4.141 4.320 -0.007 0.000 0.220 183 A C -0.444 177.129 177.584 -0.017 0.000 1.206 183 A CA 1.946 53.975 52.037 -0.012 0.000 0.647 183 A CB -1.839 17.158 19.000 -0.006 0.000 0.828 183 A HN 0.427 nan 8.150 nan 0.000 0.455 184 P HA 0.038 nan 4.420 nan 0.000 0.237 184 P C 1.021 178.309 177.300 -0.019 0.000 1.178 184 P CA 0.438 63.533 63.100 -0.009 0.000 0.766 184 P CB -0.048 31.655 31.700 0.004 0.000 0.876 185 L N -1.527 119.674 121.223 -0.036 0.000 2.313 185 L HA -0.026 4.310 4.340 -0.007 0.000 0.214 185 L C 0.523 177.312 176.870 -0.134 0.000 1.119 185 L CA 0.209 55.001 54.840 -0.081 0.000 0.809 185 L CB -0.525 41.461 42.059 -0.122 0.000 0.933 185 L HN -0.249 nan 8.230 nan 0.000 0.449 186 V N -0.187 119.664 119.914 -0.105 0.000 6.086 186 V HA -0.268 3.848 4.120 -0.007 0.000 0.331 186 V C 0.441 176.445 176.094 -0.149 0.000 0.467 186 V CA 0.378 62.617 62.300 -0.101 0.000 0.678 186 V CB -2.501 29.275 31.823 -0.078 0.000 0.318 186 V HN 0.238 nan 8.190 nan 0.000 1.180 187 L N -0.427 120.691 121.223 -0.174 0.000 2.642 187 L HA 0.436 4.772 4.340 -0.007 0.000 0.229 187 L C 1.329 178.132 176.870 -0.112 0.000 1.179 187 L CA -0.536 54.183 54.840 -0.201 0.000 0.834 187 L CB 0.310 42.236 42.059 -0.222 0.000 1.515 187 L HN 0.258 nan 8.230 nan 0.000 0.512 188 K N 0.000 120.347 120.400 -0.088 0.000 2.780 188 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 188 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 188 K CB 0.000 32.480 32.500 -0.032 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543