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 2c37_1_B DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.458 176.600 -0.236 0.000 1.382 8 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 8 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 9 R N 2.300 122.568 120.500 -0.386 0.000 2.543 9 R HA 0.827 5.169 4.340 0.002 0.000 0.268 9 R C -2.003 173.893 176.300 -0.674 0.000 1.067 9 R CA -1.323 54.229 56.100 -0.913 0.000 1.142 9 R CB 0.245 30.084 30.300 -0.769 0.000 1.110 9 R HN 0.144 nan 8.270 nan 0.000 0.549 10 P HA 0.185 nan 4.420 nan 0.000 0.288 10 P C -1.378 175.744 177.300 -0.297 0.000 1.267 10 P CA -0.780 62.050 63.100 -0.449 0.000 0.815 10 P CB 1.065 32.520 31.700 -0.410 0.000 0.989 11 K N 2.213 122.508 120.400 -0.175 0.000 2.484 11 K HA 0.049 4.370 4.320 0.002 0.000 0.280 11 K C 0.351 176.904 176.600 -0.079 0.000 1.013 11 K CA 0.253 56.479 56.287 -0.101 0.000 1.029 11 K CB -0.011 32.447 32.500 -0.070 0.000 0.902 11 K HN 0.452 nan 8.250 nan 0.000 0.481 12 L N 4.429 125.627 121.223 -0.041 0.000 2.609 12 L HA 0.230 4.572 4.340 0.002 0.000 0.230 12 L C -0.180 176.694 176.870 0.006 0.000 1.087 12 L CA -0.154 54.682 54.840 -0.006 0.000 0.874 12 L CB 0.435 42.512 42.059 0.030 0.000 1.114 12 L HN 0.536 nan 8.230 nan 0.000 0.488 13 I N 0.213 120.783 120.570 0.000 0.000 2.499 13 I HA 0.294 4.466 4.170 0.002 0.000 0.288 13 I C -0.382 175.733 176.117 -0.003 0.000 1.048 13 I CA -0.172 61.131 61.300 0.004 0.000 1.062 13 I CB 1.874 39.880 38.000 0.011 0.000 1.238 13 I HN -0.126 nan 8.210 nan 0.000 0.426 14 L N 4.181 125.403 121.223 -0.002 0.000 2.416 14 L HA 0.458 4.800 4.340 0.002 0.000 0.262 14 L C 0.487 177.356 176.870 -0.002 0.000 1.093 14 L CA -0.785 54.052 54.840 -0.005 0.000 0.801 14 L CB 0.515 42.571 42.059 -0.005 0.000 1.191 14 L HN 0.583 nan 8.230 nan 0.000 0.459 15 D N -0.254 120.145 120.400 -0.003 0.000 2.519 15 D HA -0.047 4.595 4.640 0.002 0.000 0.238 15 D C 0.054 176.354 176.300 0.000 0.000 1.192 15 D CA 0.003 54.003 54.000 -0.001 0.000 0.835 15 D CB -0.176 40.623 40.800 -0.002 0.000 0.975 15 D HN 0.599 nan 8.370 nan 0.000 0.490 16 D N -0.963 119.437 120.400 0.001 0.000 2.395 16 D HA 0.137 4.778 4.640 0.002 0.000 0.213 16 D C 1.581 177.883 176.300 0.005 0.000 1.110 16 D CA -0.013 53.988 54.000 0.002 0.000 0.835 16 D CB 0.108 40.909 40.800 0.001 0.000 0.965 16 D HN 0.246 nan 8.370 nan 0.000 0.505 17 G N 0.373 109.177 108.800 0.006 0.000 2.157 17 G HA2 -0.294 3.668 3.960 0.002 0.000 0.248 17 G HA3 -0.294 3.668 3.960 0.002 0.000 0.248 17 G C 0.146 175.052 174.900 0.011 0.000 0.979 17 G CA 0.175 45.280 45.100 0.008 0.000 0.650 17 G HN 0.448 nan 8.290 nan 0.000 0.529 18 K N 0.089 120.494 120.400 0.009 0.000 2.123 18 K HA 0.658 4.979 4.320 0.002 0.000 0.248 18 K C 0.886 177.494 176.600 0.013 0.000 0.969 18 K CA -0.870 55.424 56.287 0.011 0.000 0.882 18 K CB 1.202 33.708 32.500 0.009 0.000 1.080 18 K HN 0.188 nan 8.250 nan 0.000 0.441 19 R N -0.208 120.303 120.500 0.017 0.000 2.531 19 R HA 0.096 4.437 4.340 0.002 0.000 0.260 19 R C 1.513 177.824 176.300 0.019 0.000 1.144 19 R CA -0.114 55.999 56.100 0.022 0.000 1.171 19 R CB 0.413 30.730 30.300 0.029 0.000 1.199 19 R HN 0.812 nan 8.270 nan 0.000 0.594 20 T N -1.877 112.691 114.554 0.024 0.000 2.849 20 T HA -0.167 4.185 4.350 0.002 0.000 0.270 20 T C 1.024 175.738 174.700 0.023 0.000 1.066 20 T CA 1.664 63.777 62.100 0.021 0.000 1.130 20 T CB -0.308 68.579 68.868 0.030 0.000 0.864 20 T HN 0.710 nan 8.240 nan 0.000 0.481 21 D N 0.511 120.927 120.400 0.027 0.000 2.340 21 D HA 0.292 4.933 4.640 0.002 0.000 0.217 21 D C 1.560 177.870 176.300 0.018 0.000 1.081 21 D CA 0.342 54.357 54.000 0.024 0.000 0.842 21 D CB -0.586 40.233 40.800 0.031 0.000 0.934 21 D HN 0.587 nan 8.370 nan 0.000 0.511 22 G N 0.298 109.107 108.800 0.015 0.000 2.176 22 G HA2 -0.310 3.651 3.960 0.002 0.000 0.253 22 G HA3 -0.310 3.651 3.960 0.002 0.000 0.253 22 G C 0.334 175.241 174.900 0.012 0.000 0.979 22 G CA -0.157 44.949 45.100 0.011 0.000 0.641 22 G HN 0.436 nan 8.290 nan 0.000 0.530 23 R N 0.463 120.974 120.500 0.018 0.000 2.531 23 R HA 0.497 4.838 4.340 0.002 0.000 0.273 23 R C 0.639 176.952 176.300 0.022 0.000 1.070 23 R CA -0.249 55.864 56.100 0.021 0.000 1.112 23 R CB 0.624 30.942 30.300 0.030 0.000 1.049 23 R HN 0.222 nan 8.270 nan 0.000 0.508 24 K N 1.976 122.389 120.400 0.022 0.000 2.107 24 K HA 0.108 4.430 4.320 0.002 0.000 0.251 24 K C -1.632 174.984 176.600 0.028 0.000 1.012 24 K CA -1.572 54.729 56.287 0.022 0.000 0.920 24 K CB 0.609 33.121 32.500 0.020 0.000 1.033 24 K HN 0.256 nan 8.250 nan 0.000 0.478 25 P HA -0.171 nan 4.420 nan 0.000 0.221 25 P C -0.017 177.302 177.300 0.031 0.000 1.145 25 P CA 1.276 64.394 63.100 0.029 0.000 0.795 25 P CB 0.116 31.831 31.700 0.025 0.000 0.775 26 D N -1.326 119.093 120.400 0.032 0.000 2.427 26 D HA 0.025 4.666 4.640 0.002 0.000 0.224 26 D C -0.121 176.208 176.300 0.048 0.000 1.157 26 D CA -0.045 53.976 54.000 0.035 0.000 0.828 26 D CB -0.356 40.461 40.800 0.030 0.000 0.974 26 D HN 0.164 nan 8.370 nan 0.000 0.498 27 E N 0.522 120.753 120.200 0.052 0.000 2.171 27 E HA 0.407 4.758 4.350 0.002 0.000 0.271 27 E C -0.158 176.494 176.600 0.087 0.000 0.916 27 E CA -0.840 55.602 56.400 0.070 0.000 0.774 27 E CB 2.471 32.203 29.700 0.053 0.000 1.128 27 E HN 0.135 nan 8.360 nan 0.000 0.403 28 L N 2.588 123.890 121.223 0.131 0.000 2.453 28 L HA 0.325 4.667 4.340 0.002 0.000 0.261 28 L C 0.993 177.958 176.870 0.158 0.000 1.179 28 L CA -0.370 54.562 54.840 0.154 0.000 0.813 28 L CB 0.369 42.556 42.059 0.212 0.000 1.110 28 L HN 0.361 nan 8.230 nan 0.000 0.466 29 R N 0.326 120.910 120.500 0.139 0.000 2.726 29 R HA 0.147 4.489 4.340 0.002 0.000 0.272 29 R C 0.189 176.592 176.300 0.171 0.000 1.097 29 R CA -0.376 55.796 56.100 0.121 0.000 1.198 29 R CB 0.535 30.896 30.300 0.103 0.000 1.114 29 R HN 0.781 nan 8.270 nan 0.000 0.550 30 S N 0.628 116.393 115.700 0.107 0.000 2.568 30 S HA 0.206 4.677 4.470 0.002 0.000 0.282 30 S C 0.188 174.883 174.600 0.159 0.000 1.338 30 S CA -0.365 57.900 58.200 0.109 0.000 1.045 30 S CB 0.329 63.540 63.200 0.018 0.000 0.873 30 S HN 0.374 nan 8.310 nan 0.000 0.516 31 I N 1.636 122.336 120.570 0.217 0.000 2.509 31 I HA 0.513 4.685 4.170 0.002 0.000 0.293 31 I C -0.170 175.897 176.117 -0.082 0.000 1.020 31 I CA -0.485 60.855 61.300 0.066 0.000 1.088 31 I CB 2.115 40.145 38.000 0.050 0.000 1.267 31 I HN 0.706 nan 8.210 nan 0.000 0.430 32 K N 7.221 127.477 120.400 -0.241 0.000 2.482 32 K HA 0.730 5.051 4.320 0.002 0.000 0.251 32 K C -1.775 174.528 176.600 -0.494 0.000 0.936 32 K CA -0.453 55.639 56.287 -0.325 0.000 0.791 32 K CB 1.729 34.109 32.500 -0.199 0.000 1.213 32 K HN 0.545 nan 8.250 nan 0.000 0.428 33 I N 3.709 123.959 120.570 -0.535 0.000 2.533 33 I HA 0.321 4.493 4.170 0.002 0.000 0.290 33 I C -0.935 174.984 176.117 -0.330 0.000 1.056 33 I CA -0.701 60.318 61.300 -0.469 0.000 1.057 33 I CB 2.209 39.922 38.000 -0.478 0.000 1.240 33 I HN 0.665 nan 8.210 nan 0.000 0.423 34 E N 6.035 126.154 120.200 -0.134 0.000 2.331 34 E HA 0.729 5.080 4.350 0.002 0.000 0.275 34 E C -1.853 174.770 176.600 0.039 0.000 0.895 34 E CA -0.957 55.450 56.400 0.012 0.000 0.753 34 E CB 2.709 32.522 29.700 0.188 0.000 1.216 34 E HN 0.212 nan 8.360 nan 0.000 0.434 35 L N 0.986 122.239 121.223 0.051 0.000 2.322 35 L HA 0.621 4.962 4.340 0.002 0.000 0.269 35 L C 1.013 177.905 176.870 0.036 0.000 1.012 35 L CA 0.515 55.378 54.840 0.037 0.000 0.815 35 L CB 1.603 43.677 42.059 0.025 0.000 1.295 35 L HN 0.955 nan 8.230 nan 0.000 0.438 36 G N 1.063 109.874 108.800 0.019 0.000 2.295 36 G HA2 -0.213 3.748 3.960 0.002 0.000 0.287 36 G HA3 -0.213 3.748 3.960 0.002 0.000 0.287 36 G C 0.563 175.475 174.900 0.019 0.000 1.055 36 G CA 0.497 45.603 45.100 0.011 0.000 0.922 36 G HN 0.554 nan 8.290 nan 0.000 0.503 37 V N -0.673 119.257 119.914 0.026 0.000 3.235 37 V HA 0.392 4.514 4.120 0.002 0.000 0.259 37 V C 1.224 177.337 176.094 0.030 0.000 1.133 37 V CA 1.070 63.391 62.300 0.035 0.000 1.128 37 V CB 0.022 31.875 31.823 0.050 0.000 0.757 37 V HN 0.411 nan 8.190 nan 0.000 0.469 38 L N 0.493 121.728 121.223 0.021 0.000 2.305 38 L HA 0.444 4.785 4.340 0.002 0.000 0.284 38 L C 0.943 177.823 176.870 0.017 0.000 1.013 38 L CA -0.602 54.254 54.840 0.026 0.000 0.819 38 L CB 1.545 43.621 42.059 0.027 0.000 1.227 38 L HN -0.083 nan 8.230 nan 0.000 0.417 39 K N 1.094 121.512 120.400 0.030 0.000 2.103 39 K HA -0.008 4.313 4.320 0.002 0.000 0.204 39 K C 1.315 177.938 176.600 0.037 0.000 1.052 39 K CA 1.197 57.500 56.287 0.027 0.000 0.945 39 K CB 0.037 32.554 32.500 0.028 0.000 0.722 39 K HN 0.446 nan 8.250 nan 0.000 0.443 40 N N 0.061 118.801 118.700 0.067 0.000 2.336 40 N HA 0.087 4.829 4.740 0.002 0.000 0.189 40 N C -0.151 175.457 175.510 0.163 0.000 1.113 40 N CA 0.169 53.286 53.050 0.112 0.000 0.858 40 N CB 0.556 39.123 38.487 0.133 0.000 0.970 40 N HN 0.059 nan 8.380 nan 0.000 0.471 41 A N 0.259 123.093 122.820 0.023 0.000 2.269 41 A HA 0.314 4.635 4.320 0.002 0.000 0.319 41 A C 0.711 178.187 177.584 -0.179 0.000 1.110 41 A CA -0.483 51.401 52.037 -0.255 0.000 0.847 41 A CB 1.089 19.812 19.000 -0.462 0.000 1.161 41 A HN -0.050 nan 8.150 nan 0.000 0.497 42 D N 0.059 120.309 120.400 -0.251 0.000 2.194 42 D HA 0.144 4.786 4.640 0.002 0.000 0.204 42 D C 0.797 177.020 176.300 -0.129 0.000 0.964 42 D CA 1.717 55.636 54.000 -0.135 0.000 0.846 42 D CB 0.314 41.045 40.800 -0.115 0.000 0.962 42 D HN 0.668 nan 8.370 nan 0.000 0.490 43 G N -0.455 108.238 108.800 -0.177 0.000 2.706 43 G HA2 0.501 4.463 3.960 0.002 0.000 0.297 43 G HA3 0.501 4.463 3.960 0.002 0.000 0.297 43 G C -1.178 173.644 174.900 -0.130 0.000 1.403 43 G CA -0.391 44.639 45.100 -0.118 0.000 0.954 43 G HN 0.061 nan 8.290 nan 0.000 0.500 44 S N -0.967 114.692 115.700 -0.068 0.000 2.570 44 S HA 0.938 5.409 4.470 0.002 0.000 0.270 44 S C -0.644 173.959 174.600 0.004 0.000 1.149 44 S CA -0.341 57.835 58.200 -0.040 0.000 0.837 44 S CB 1.942 65.121 63.200 -0.034 0.000 1.124 44 S HN 2.320 nan 8.310 nan 0.000 0.465 45 A N 1.111 123.950 122.820 0.032 0.000 2.547 45 A HA 0.775 5.096 4.320 0.002 0.000 0.297 45 A C -1.405 176.232 177.584 0.088 0.000 1.056 45 A CA -0.751 51.323 52.037 0.062 0.000 0.688 45 A CB 0.965 20.014 19.000 0.082 0.000 1.282 45 A HN 0.855 nan 8.150 nan 0.000 0.400 46 I N 1.380 122.002 120.570 0.086 0.000 2.404 46 I HA 0.505 4.677 4.170 0.002 0.000 0.293 46 I C -0.966 175.221 176.117 0.116 0.000 0.992 46 I CA -0.371 60.990 61.300 0.102 0.000 1.149 46 I CB 1.597 39.642 38.000 0.075 0.000 1.315 46 I HN 0.666 nan 8.210 nan 0.000 0.446 47 F N 5.096 125.057 119.950 0.018 0.000 2.540 47 F HA 0.478 5.007 4.527 0.002 0.000 0.317 47 F C -0.558 175.253 175.800 0.018 0.000 1.104 47 F CA -0.339 57.666 58.000 0.009 0.000 0.913 47 F CB 1.618 40.626 39.000 0.013 0.000 1.170 47 F HN 0.398 nan 8.300 nan 0.000 0.450 48 E N 6.857 127.122 120.200 0.108 0.000 2.241 48 E HA 0.363 4.715 4.350 0.002 0.000 0.263 48 E C -1.101 175.611 176.600 0.186 0.000 0.882 48 E CA -0.756 55.733 56.400 0.149 0.000 0.769 48 E CB 2.508 32.226 29.700 0.031 0.000 1.185 48 E HN 0.524 nan 8.360 nan 0.000 0.415 49 M N 2.540 122.290 119.600 0.250 0.000 2.078 49 M HA 0.305 4.787 4.480 0.002 0.000 0.320 49 M C 0.692 177.070 176.300 0.131 0.000 0.969 49 M CA -0.113 55.310 55.300 0.205 0.000 0.929 49 M CB 1.429 34.164 32.600 0.226 0.000 1.504 49 M HN 0.896 nan 8.290 nan 0.000 0.419 50 G N 3.854 112.717 108.800 0.104 0.000 2.660 50 G HA2 -0.336 3.625 3.960 0.002 0.000 0.321 50 G HA3 -0.336 3.625 3.960 0.002 0.000 0.321 50 G C 0.456 175.398 174.900 0.071 0.000 1.246 50 G CA 0.473 45.619 45.100 0.077 0.000 1.000 50 G HN 0.733 nan 8.290 nan 0.000 0.550 51 N N 1.521 120.260 118.700 0.066 0.000 2.268 51 N HA 0.163 4.905 4.740 0.002 0.000 0.204 51 N C 0.190 175.742 175.510 0.070 0.000 1.124 51 N CA 0.797 53.885 53.050 0.063 0.000 0.838 51 N CB 0.424 38.943 38.487 0.054 0.000 0.994 51 N HN 0.459 nan 8.380 nan 0.000 0.489 52 T N 1.218 115.822 114.554 0.083 0.000 2.728 52 T HA 0.283 4.635 4.350 0.002 0.000 0.296 52 T C 0.275 175.043 174.700 0.113 0.000 0.940 52 T CA -0.198 61.955 62.100 0.089 0.000 1.013 52 T CB 1.121 70.042 68.868 0.088 0.000 0.912 52 T HN -0.102 nan 8.240 nan 0.000 0.484 53 K N 2.095 122.554 120.400 0.099 0.000 2.292 53 K HA 0.752 5.073 4.320 0.002 0.000 0.257 53 K C -0.749 175.911 176.600 0.100 0.000 0.940 53 K CA -0.519 55.835 56.287 0.110 0.000 0.811 53 K CB 1.827 34.384 32.500 0.095 0.000 1.120 53 K HN 0.666 nan 8.250 nan 0.000 0.428 54 A N 3.332 126.227 122.820 0.125 0.000 2.435 54 A HA 0.698 5.020 4.320 0.002 0.000 0.304 54 A C -1.457 176.195 177.584 0.114 0.000 1.064 54 A CA -0.741 51.356 52.037 0.099 0.000 0.727 54 A CB 0.927 19.982 19.000 0.092 0.000 1.284 54 A HN 0.789 nan 8.150 nan 0.000 0.415 55 I N 0.983 121.608 120.570 0.093 0.000 2.569 55 I HA 0.766 4.937 4.170 0.002 0.000 0.296 55 I C -0.151 176.023 176.117 0.095 0.000 1.028 55 I CA -0.608 60.749 61.300 0.096 0.000 1.082 55 I CB 1.837 39.892 38.000 0.092 0.000 1.264 55 I HN 0.846 nan 8.210 nan 0.000 0.429 56 A N 5.964 128.836 122.820 0.087 0.000 2.374 56 A HA 0.902 5.224 4.320 0.002 0.000 0.305 56 A C -1.238 176.371 177.584 0.041 0.000 1.053 56 A CA -0.464 51.619 52.037 0.077 0.000 0.726 56 A CB 1.510 20.546 19.000 0.059 0.000 1.229 56 A HN 0.866 nan 8.150 nan 0.000 0.431 57 A N 1.648 124.497 122.820 0.048 0.000 2.355 57 A HA 0.718 5.039 4.320 0.002 0.000 0.317 57 A C -0.894 176.567 177.584 -0.205 0.000 1.094 57 A CA -0.480 51.508 52.037 -0.081 0.000 0.764 57 A CB 1.275 20.284 19.000 0.014 0.000 1.230 57 A HN 1.166 nan 8.150 nan 0.000 0.448 58 V N 2.776 122.473 119.914 -0.361 0.000 2.417 58 V HA 0.329 4.451 4.120 0.002 0.000 0.291 58 V C -1.322 174.437 176.094 -0.558 0.000 1.024 58 V CA -0.279 61.811 62.300 -0.349 0.000 0.861 58 V CB 0.967 32.663 31.823 -0.211 0.000 0.985 58 V HN 0.755 nan 8.190 nan 0.000 0.436 59 Y N 3.265 123.498 120.300 -0.111 0.000 2.434 59 Y HA 0.586 5.137 4.550 0.002 0.000 0.341 59 Y C 1.147 176.984 175.900 -0.106 0.000 0.965 59 Y CA -0.324 57.737 58.100 -0.066 0.000 1.205 59 Y CB 1.181 39.641 38.460 -0.001 0.000 1.121 59 Y HN 0.765 nan 8.280 nan 0.000 0.507 60 G N 3.779 112.561 108.800 -0.031 0.000 2.661 60 G HA2 0.147 4.108 3.960 0.002 0.000 0.272 60 G HA3 0.147 4.108 3.960 0.002 0.000 0.272 60 G C -2.619 172.194 174.900 -0.146 0.000 1.296 60 G CA -1.211 43.817 45.100 -0.120 0.000 0.998 60 G HN 0.345 nan 8.290 nan 0.000 0.553 61 P HA 0.192 nan 4.420 nan 0.000 0.262 61 P C -0.562 176.655 177.300 -0.138 0.000 1.199 61 P CA 0.555 63.470 63.100 -0.308 0.000 0.763 61 P CB 0.349 31.628 31.700 -0.702 0.000 0.790 62 K N 1.228 121.585 120.400 -0.071 0.000 2.542 62 K HA 0.401 4.723 4.320 0.002 0.000 0.259 62 K C -0.820 175.776 176.600 -0.006 0.000 0.932 62 K CA -0.987 55.285 56.287 -0.024 0.000 0.820 62 K CB 1.746 34.241 32.500 -0.009 0.000 1.345 62 K HN 0.183 nan 8.250 nan 0.000 0.432 63 E N 2.034 122.237 120.200 0.005 0.000 2.534 63 E HA -0.098 4.254 4.350 0.002 0.000 0.264 63 E C -0.575 176.024 176.600 -0.002 0.000 0.981 63 E CA 0.516 56.920 56.400 0.008 0.000 0.948 63 E CB 0.565 30.271 29.700 0.010 0.000 0.934 63 E HN 0.385 nan 8.360 nan 0.000 0.459 64 M N 2.405 122.000 119.600 -0.008 0.000 2.233 64 M HA 0.122 4.603 4.480 0.002 0.000 0.355 64 M C 1.566 177.846 176.300 -0.033 0.000 1.191 64 M CA 0.058 55.344 55.300 -0.022 0.000 1.101 64 M CB 0.877 33.458 32.600 -0.032 0.000 1.592 64 M HN 0.901 nan 8.290 nan 0.000 0.461 65 H N 3.211 122.260 119.070 -0.035 0.000 2.287 65 H HA -0.042 4.515 4.556 0.002 0.000 0.292 65 H C -1.566 173.730 175.328 -0.053 0.000 1.068 65 H CA 1.757 57.784 56.048 -0.034 0.000 1.192 65 H CB -2.846 26.899 29.762 -0.027 0.000 1.360 65 H HN 0.612 nan 8.280 nan 0.000 0.516 66 P HA 0.366 nan 4.420 nan 0.000 0.297 66 P C 0.344 177.477 177.300 -0.278 0.000 1.342 66 P CA -0.357 62.633 63.100 -0.184 0.000 0.801 66 P CB 1.459 32.993 31.700 -0.277 0.000 0.920 67 R N 2.407 122.826 120.500 -0.134 0.000 2.115 67 R HA -0.144 4.197 4.340 0.002 0.000 0.230 67 R C 2.033 178.286 176.300 -0.078 0.000 1.111 67 R CA 1.147 57.203 56.100 -0.074 0.000 0.976 67 R CB -0.257 30.044 30.300 0.003 0.000 0.870 67 R HN 0.647 nan 8.270 nan 0.000 0.445 68 H N -0.547 118.529 119.070 0.011 0.000 2.489 68 H HA -0.111 4.446 4.556 0.002 0.000 0.293 68 H C 1.611 176.946 175.328 0.012 0.000 1.066 68 H CA 0.903 56.958 56.048 0.010 0.000 1.305 68 H CB -0.279 29.488 29.762 0.009 0.000 1.386 68 H HN 0.284 nan 8.280 nan 0.000 0.551 69 L N 1.999 123.039 121.223 -0.305 0.000 2.558 69 L HA 0.025 4.366 4.340 0.002 0.000 0.225 69 L C 1.146 177.976 176.870 -0.066 0.000 1.128 69 L CA 0.048 54.801 54.840 -0.145 0.000 0.868 69 L CB 0.054 41.988 42.059 -0.209 0.000 1.006 69 L HN 0.243 nan 8.230 nan 0.000 0.454 70 S N -0.168 115.498 115.700 -0.057 0.000 2.645 70 S HA 0.532 5.004 4.470 0.002 0.000 0.266 70 S C -0.356 174.247 174.600 0.005 0.000 1.258 70 S CA -0.657 57.532 58.200 -0.019 0.000 0.990 70 S CB 1.252 64.443 63.200 -0.015 0.000 0.967 70 S HN 0.076 nan 8.310 nan 0.000 0.556 71 L N 1.341 122.572 121.223 0.014 0.000 2.334 71 L HA 0.444 4.785 4.340 0.002 0.000 0.276 71 L C -1.498 175.385 176.870 0.022 0.000 1.014 71 L CA -2.405 52.447 54.840 0.020 0.000 0.815 71 L CB 2.373 44.445 42.059 0.021 0.000 1.268 71 L HN 0.534 nan 8.230 nan 0.000 0.428 72 P HA -0.121 nan 4.420 nan 0.000 0.223 72 P C 0.221 177.529 177.300 0.014 0.000 1.151 72 P CA 1.161 64.271 63.100 0.017 0.000 0.787 72 P CB 0.291 32.000 31.700 0.015 0.000 0.788 73 D N -2.003 118.405 120.400 0.013 0.000 2.474 73 D HA 0.086 4.727 4.640 0.002 0.000 0.213 73 D C 0.668 176.973 176.300 0.009 0.000 1.120 73 D CA 0.004 54.008 54.000 0.006 0.000 0.836 73 D CB 0.531 41.332 40.800 0.002 0.000 1.019 73 D HN 0.117 nan 8.370 nan 0.000 0.507 74 R N -0.129 120.385 120.500 0.024 0.000 2.817 74 R HA 0.719 5.061 4.340 0.002 0.000 0.268 74 R C -0.995 175.345 176.300 0.067 0.000 1.027 74 R CA -0.874 55.250 56.100 0.040 0.000 0.928 74 R CB 2.000 32.319 30.300 0.032 0.000 1.228 74 R HN 0.025 nan 8.270 nan 0.000 0.469 75 A N 1.080 123.961 122.820 0.102 0.000 2.316 75 A HA 0.485 4.807 4.320 0.002 0.000 0.284 75 A C -0.256 177.360 177.584 0.053 0.000 1.115 75 A CA -0.480 51.617 52.037 0.099 0.000 0.812 75 A CB 0.812 19.904 19.000 0.153 0.000 1.064 75 A HN 0.342 nan 8.150 nan 0.000 0.489 76 V N 3.289 123.221 119.914 0.029 0.000 2.498 76 V HA 0.192 4.313 4.120 0.002 0.000 0.279 76 V C 0.206 176.300 176.094 -0.000 0.000 1.048 76 V CA -0.127 62.181 62.300 0.013 0.000 0.967 76 V CB 0.984 32.809 31.823 0.003 0.000 0.988 76 V HN 0.704 nan 8.190 nan 0.000 0.473 77 L N 6.262 127.484 121.223 -0.002 0.000 2.305 77 L HA 0.510 4.852 4.340 0.002 0.000 0.281 77 L C 0.264 177.120 176.870 -0.024 0.000 1.085 77 L CA -0.287 54.541 54.840 -0.020 0.000 0.813 77 L CB 0.930 42.982 42.059 -0.012 0.000 1.157 77 L HN 0.577 nan 8.230 nan 0.000 0.436 78 R N 2.861 123.330 120.500 -0.052 0.000 2.337 78 R HA 0.559 4.900 4.340 0.002 0.000 0.319 78 R C -1.232 175.023 176.300 -0.075 0.000 0.954 78 R CA -0.470 55.607 56.100 -0.038 0.000 0.840 78 R CB 1.980 32.264 30.300 -0.027 0.000 1.164 78 R HN 0.299 nan 8.270 nan 0.000 0.472 79 V N 3.370 123.282 119.914 -0.003 0.000 2.555 79 V HA 0.503 4.625 4.120 0.002 0.000 0.302 79 V C -0.182 175.987 176.094 0.126 0.000 1.038 79 V CA -0.839 61.474 62.300 0.022 0.000 0.887 79 V CB 1.915 33.755 31.823 0.027 0.000 0.991 79 V HN 0.626 nan 8.190 nan 0.000 0.434 80 R N 3.198 123.825 120.500 0.210 0.000 2.451 80 R HA 0.394 4.735 4.340 0.002 0.000 0.307 80 R C -1.896 174.568 176.300 0.272 0.000 0.965 80 R CA -0.614 55.649 56.100 0.272 0.000 0.865 80 R CB 1.317 31.848 30.300 0.385 0.000 1.174 80 R HN 0.760 nan 8.270 nan 0.000 0.455 81 Y N 4.944 125.320 120.300 0.126 0.000 2.341 81 Y HA 0.311 4.862 4.550 0.002 0.000 0.340 81 Y C -1.139 174.853 175.900 0.153 0.000 0.997 81 Y CA -0.136 58.028 58.100 0.108 0.000 1.149 81 Y CB 0.500 38.992 38.460 0.054 0.000 1.171 81 Y HN 0.547 nan 8.280 nan 0.000 0.494 82 H N 7.546 126.330 119.070 -0.477 0.000 2.894 82 H HA 0.427 4.984 4.556 0.002 0.000 0.367 82 H C -1.484 173.558 175.328 -0.476 0.000 1.144 82 H CA -0.919 54.906 56.048 -0.371 0.000 1.180 82 H CB 1.566 31.229 29.762 -0.166 0.000 1.758 82 H HN 0.757 nan 8.280 nan 0.000 0.541 83 M N 3.678 122.707 119.600 -0.951 0.000 2.205 83 M HA 0.164 4.645 4.480 0.002 0.000 0.344 83 M C 0.431 176.286 176.300 -0.741 0.000 1.085 83 M CA -0.964 53.934 55.300 -0.669 0.000 1.001 83 M CB 1.676 34.012 32.600 -0.441 0.000 1.626 83 M HN 0.637 nan 8.290 nan 0.000 0.442 84 T N -0.170 114.080 114.554 -0.507 0.000 2.926 84 T HA 0.188 4.540 4.350 0.002 0.000 0.307 84 T C -2.084 172.239 174.700 -0.630 0.000 1.059 84 T CA -1.273 60.463 62.100 -0.607 0.000 1.122 84 T CB 0.344 68.679 68.868 -0.887 0.000 0.972 84 T HN 0.398 nan 8.240 nan 0.000 0.545 85 P HA -0.005 nan 4.420 nan 0.000 0.221 85 P C 0.546 177.720 177.300 -0.210 0.000 1.145 85 P CA 0.753 63.669 63.100 -0.306 0.000 0.795 85 P CB -0.214 31.396 31.700 -0.150 0.000 0.775 86 F N -2.590 117.347 119.950 -0.021 0.000 2.684 86 F HA 0.405 4.933 4.527 0.002 0.000 0.298 86 F C 1.357 177.148 175.800 -0.015 0.000 1.120 86 F CA -0.546 57.447 58.000 -0.012 0.000 1.332 86 F CB -1.399 37.599 39.000 -0.003 0.000 0.986 86 F HN -0.180 nan 8.300 nan 0.000 0.524 87 S N -1.150 114.536 115.700 -0.023 0.000 2.470 87 S HA 0.073 4.544 4.470 0.002 0.000 0.225 87 S C 0.956 175.573 174.600 0.030 0.000 1.006 87 S CA 0.648 58.857 58.200 0.015 0.000 0.934 87 S CB -0.852 62.290 63.200 -0.097 0.000 0.778 87 S HN 0.464 nan 8.310 nan 0.000 0.517 88 T N -0.924 113.638 114.554 0.014 0.000 2.870 88 T HA 0.447 4.799 4.350 0.002 0.000 0.277 88 T C 0.122 174.844 174.700 0.036 0.000 1.000 88 T CA -0.630 61.480 62.100 0.017 0.000 0.982 88 T CB 0.773 69.636 68.868 -0.008 0.000 1.249 88 T HN -0.118 nan 8.240 nan 0.000 0.589 89 D N 0.255 120.672 120.400 0.029 0.000 2.103 89 D HA 0.020 4.661 4.640 0.002 0.000 0.199 89 D C 0.537 176.855 176.300 0.031 0.000 0.978 89 D CA 1.119 55.139 54.000 0.034 0.000 0.829 89 D CB 0.257 41.075 40.800 0.031 0.000 0.981 89 D HN 0.565 nan 8.370 nan 0.000 0.464 90 E N 0.975 121.187 120.200 0.020 0.000 2.242 90 E HA 0.202 4.553 4.350 0.002 0.000 0.275 90 E C 0.044 176.651 176.600 0.012 0.000 1.002 90 E CA -0.581 55.829 56.400 0.017 0.000 0.841 90 E CB 1.974 31.680 29.700 0.010 0.000 1.109 90 E HN -0.053 nan 8.360 nan 0.000 0.394 91 R N 1.661 122.170 120.500 0.017 0.000 2.404 91 R HA 0.048 4.390 4.340 0.002 0.000 0.315 91 R C -0.270 176.021 176.300 -0.016 0.000 1.032 91 R CA 0.069 56.175 56.100 0.011 0.000 0.992 91 R CB 0.053 30.369 30.300 0.026 0.000 0.959 91 R HN 0.386 nan 8.270 nan 0.000 0.428 92 K N 4.122 124.494 120.400 -0.047 0.000 2.298 92 K HA 0.018 4.340 4.320 0.002 0.000 0.280 92 K C 0.067 176.629 176.600 -0.064 0.000 1.032 92 K CA -0.447 55.800 56.287 -0.068 0.000 0.958 92 K CB 0.358 32.788 32.500 -0.116 0.000 0.978 92 K HN 0.763 nan 8.250 nan 0.000 0.472 93 N N 3.750 122.425 118.700 -0.041 0.000 2.468 93 N HA 0.031 4.773 4.740 0.002 0.000 0.265 93 N C -1.376 174.124 175.510 -0.018 0.000 1.199 93 N CA -1.800 51.237 53.050 -0.022 0.000 0.928 93 N CB 1.439 39.921 38.487 -0.008 0.000 1.059 93 N HN 0.429 nan 8.380 nan 0.000 0.467 94 P HA -0.088 nan 4.420 nan 0.000 0.218 94 P C -0.034 177.363 177.300 0.162 0.000 1.148 94 P CA 0.622 63.779 63.100 0.096 0.000 0.822 94 P CB -0.020 31.719 31.700 0.065 0.000 0.784 95 A N 1.796 124.656 122.820 0.068 0.000 2.567 95 A HA 0.200 4.522 4.320 0.002 0.000 0.240 95 A C -2.017 175.611 177.584 0.073 0.000 1.053 95 A CA -0.677 51.392 52.037 0.054 0.000 0.755 95 A CB -1.266 17.749 19.000 0.025 0.000 0.978 95 A HN 0.123 nan 8.150 nan 0.000 0.507 96 P HA 0.129 nan 4.420 nan 0.000 0.267 96 P C 0.049 177.385 177.300 0.059 0.000 1.209 96 P CA 0.207 63.366 63.100 0.097 0.000 0.763 96 P CB 0.666 32.419 31.700 0.088 0.000 0.816 97 S N 3.237 118.968 115.700 0.053 0.000 2.652 97 S HA 0.300 4.771 4.470 0.002 0.000 0.270 97 S C 1.299 175.921 174.600 0.038 0.000 1.243 97 S CA -0.712 57.508 58.200 0.034 0.000 0.999 97 S CB 1.190 64.402 63.200 0.020 0.000 0.973 97 S HN 0.303 nan 8.310 nan 0.000 0.544 98 R N 0.572 121.086 120.500 0.022 0.000 2.103 98 R HA -0.135 4.206 4.340 0.002 0.000 0.242 98 R C 2.524 178.834 176.300 0.017 0.000 1.142 98 R CA 1.682 57.792 56.100 0.017 0.000 0.960 98 R CB -0.452 29.851 30.300 0.006 0.000 0.858 98 R HN 0.686 nan 8.270 nan 0.000 0.439 99 R N 1.345 121.855 120.500 0.016 0.000 2.083 99 R HA -0.187 4.155 4.340 0.002 0.000 0.237 99 R C 1.948 178.272 176.300 0.039 0.000 1.137 99 R CA 1.872 57.980 56.100 0.012 0.000 0.951 99 R CB -0.054 30.254 30.300 0.014 0.000 0.851 99 R HN 0.343 nan 8.270 nan 0.000 0.434 100 E N -0.092 120.171 120.200 0.105 0.000 2.153 100 E HA -0.189 4.162 4.350 0.002 0.000 0.194 100 E C 2.016 178.712 176.600 0.159 0.000 0.988 100 E CA 1.307 57.840 56.400 0.222 0.000 0.811 100 E CB -0.066 29.758 29.700 0.208 0.000 0.746 100 E HN 0.410 nan 8.360 nan 0.000 0.466 101 I N 1.047 121.671 120.570 0.090 0.000 2.202 101 I HA -0.246 3.925 4.170 0.002 0.000 0.242 101 I C 2.674 178.810 176.117 0.031 0.000 1.091 101 I CA 1.086 62.424 61.300 0.064 0.000 1.368 101 I CB -0.174 37.853 38.000 0.045 0.000 1.058 101 I HN 0.111 nan 8.210 nan 0.000 0.410 102 E N 1.377 121.580 120.200 0.005 0.000 2.051 102 E HA -0.222 4.129 4.350 0.002 0.000 0.192 102 E C 2.367 178.930 176.600 -0.062 0.000 0.991 102 E CA 1.332 57.717 56.400 -0.025 0.000 0.799 102 E CB -0.052 29.628 29.700 -0.033 0.000 0.748 102 E HN 0.452 nan 8.360 nan 0.000 0.449 103 L N 0.542 121.693 121.223 -0.120 0.000 2.083 103 L HA -0.156 4.185 4.340 0.002 0.000 0.209 103 L C 2.728 179.493 176.870 -0.175 0.000 1.083 103 L CA 0.880 55.562 54.840 -0.263 0.000 0.752 103 L CB -0.369 41.309 42.059 -0.635 0.000 0.899 103 L HN 0.101 nan 8.230 nan 0.000 0.433 104 S N -0.346 115.336 115.700 -0.029 0.000 2.370 104 S HA -0.222 4.249 4.470 0.002 0.000 0.226 104 S C 2.032 176.644 174.600 0.020 0.000 1.033 104 S CA 1.428 59.665 58.200 0.061 0.000 1.011 104 S CB -0.140 63.132 63.200 0.121 0.000 0.852 104 S HN 0.328 nan 8.310 nan 0.000 0.457 105 K N 1.027 121.428 120.400 0.002 0.000 2.025 105 K HA -0.055 4.266 4.320 0.002 0.000 0.207 105 K C 2.013 178.603 176.600 -0.016 0.000 1.049 105 K CA 1.264 57.550 56.287 -0.001 0.000 0.933 105 K CB -0.326 32.173 32.500 -0.002 0.000 0.714 105 K HN 0.210 nan 8.250 nan 0.000 0.438 106 V N 1.962 121.852 119.914 -0.040 0.000 2.332 106 V HA -0.273 3.848 4.120 0.002 0.000 0.248 106 V C 2.370 178.438 176.094 -0.043 0.000 1.055 106 V CA 1.780 64.053 62.300 -0.046 0.000 1.038 106 V CB -0.358 31.421 31.823 -0.074 0.000 0.651 106 V HN 0.306 nan 8.190 nan 0.000 0.450 107 I N -0.614 119.922 120.570 -0.057 0.000 2.252 107 I HA -0.224 3.947 4.170 0.002 0.000 0.245 107 I C 2.750 178.861 176.117 -0.011 0.000 1.102 107 I CA 1.567 62.845 61.300 -0.037 0.000 1.385 107 I CB -0.460 37.522 38.000 -0.030 0.000 1.064 107 I HN 0.199 nan 8.210 nan 0.000 0.414 108 R N 1.217 121.716 120.500 -0.001 0.000 2.080 108 R HA -0.211 4.130 4.340 0.002 0.000 0.236 108 R C 2.177 178.478 176.300 0.002 0.000 1.137 108 R CA 1.891 57.993 56.100 0.003 0.000 0.943 108 R CB -0.168 30.138 30.300 0.010 0.000 0.846 108 R HN 0.408 nan 8.270 nan 0.000 0.431 109 E N -0.173 120.027 120.200 -0.000 0.000 2.085 109 E HA -0.215 4.137 4.350 0.002 0.000 0.194 109 E C 1.973 178.575 176.600 0.004 0.000 0.994 109 E CA 1.170 57.571 56.400 0.003 0.000 0.801 109 E CB -0.158 29.543 29.700 0.002 0.000 0.743 109 E HN 0.460 nan 8.360 nan 0.000 0.453 110 A N 1.416 124.236 122.820 0.000 0.000 1.883 110 A HA -0.194 4.127 4.320 0.002 0.000 0.217 110 A C 2.232 179.819 177.584 0.005 0.000 1.186 110 A CA 1.315 53.354 52.037 0.002 0.000 0.624 110 A CB -0.730 18.266 19.000 -0.008 0.000 0.822 110 A HN 0.141 nan 8.150 nan 0.000 0.444 111 L N -1.065 120.159 121.223 0.002 0.000 2.141 111 L HA -0.146 4.195 4.340 0.002 0.000 0.209 111 L C 2.492 179.369 176.870 0.012 0.000 1.094 111 L CA 1.303 56.146 54.840 0.005 0.000 0.763 111 L CB -0.516 41.543 42.059 -0.001 0.000 0.908 111 L HN 0.453 nan 8.230 nan 0.000 0.437 112 E N -0.061 120.145 120.200 0.011 0.000 2.204 112 E HA -0.191 4.160 4.350 0.002 0.000 0.195 112 E C 2.199 178.809 176.600 0.017 0.000 0.990 112 E CA 1.390 57.799 56.400 0.016 0.000 0.821 112 E CB 0.041 29.748 29.700 0.013 0.000 0.750 112 E HN 0.521 nan 8.360 nan 0.000 0.477 113 S N -0.509 115.200 115.700 0.015 0.000 2.522 113 S HA 0.107 4.579 4.470 0.002 0.000 0.227 113 S C 1.728 176.339 174.600 0.018 0.000 0.986 113 S CA 0.522 58.731 58.200 0.015 0.000 0.929 113 S CB 0.570 63.779 63.200 0.014 0.000 0.769 113 S HN 0.244 nan 8.310 nan 0.000 0.529 114 A N 1.062 123.894 122.820 0.021 0.000 1.984 114 A HA 0.555 4.876 4.320 0.002 0.000 0.203 114 A C 0.783 178.388 177.584 0.035 0.000 1.292 114 A CA 0.128 52.181 52.037 0.026 0.000 0.782 114 A CB -0.147 18.869 19.000 0.026 0.000 0.924 114 A HN 0.348 nan 8.150 nan 0.000 0.475 115 V N 1.878 121.815 119.914 0.038 0.000 2.555 115 V HA 0.149 4.270 4.120 0.002 0.000 0.286 115 V C 0.145 176.279 176.094 0.067 0.000 1.044 115 V CA -0.044 62.291 62.300 0.058 0.000 1.026 115 V CB 1.064 32.920 31.823 0.054 0.000 0.981 115 V HN 0.416 nan 8.190 nan 0.000 0.480 116 L N 5.973 127.247 121.223 0.085 0.000 2.391 116 L HA 0.093 4.435 4.340 0.002 0.000 0.249 116 L C 1.403 178.324 176.870 0.085 0.000 1.308 116 L CA -0.226 54.649 54.840 0.057 0.000 1.209 116 L CB 0.212 42.285 42.059 0.024 0.000 1.401 116 L HN 0.787 nan 8.230 nan 0.000 0.416 117 V N -1.735 118.234 119.914 0.093 0.000 2.720 117 V HA -0.195 3.926 4.120 0.002 0.000 0.256 117 V C 1.884 178.020 176.094 0.070 0.000 1.082 117 V CA 1.223 63.604 62.300 0.134 0.000 1.101 117 V CB -0.462 31.415 31.823 0.090 0.000 0.693 117 V HN 0.573 nan 8.190 nan 0.000 0.479 118 E N 0.829 121.024 120.200 -0.009 0.000 2.204 118 E HA -0.097 4.254 4.350 0.002 0.000 0.195 118 E C 1.812 178.325 176.600 -0.144 0.000 0.990 118 E CA 1.041 57.410 56.400 -0.052 0.000 0.821 118 E CB -0.462 29.207 29.700 -0.052 0.000 0.750 118 E HN 0.507 nan 8.360 nan 0.000 0.477 119 L N -0.774 120.264 121.223 -0.309 0.000 2.362 119 L HA -0.045 4.296 4.340 0.002 0.000 0.219 119 L C 0.147 176.498 176.870 -0.865 0.000 1.134 119 L CA 1.211 55.643 54.840 -0.680 0.000 0.807 119 L CB -0.037 41.396 42.059 -1.043 0.000 0.927 119 L HN 0.070 nan 8.230 nan 0.000 0.447 120 F N -0.823 119.126 119.950 -0.001 0.000 2.531 120 F HA 0.381 4.910 4.527 0.002 0.000 0.333 120 F C -2.209 173.590 175.800 -0.001 0.000 1.292 120 F CA -2.436 55.563 58.000 -0.001 0.000 1.184 120 F CB 0.013 39.012 39.000 -0.002 0.000 1.426 120 F HN -0.174 nan 8.300 nan 0.000 0.559 121 P HA 0.130 nan 4.420 nan 0.000 0.269 121 P C 0.330 177.674 177.300 0.073 0.000 1.209 121 P CA 0.044 63.183 63.100 0.064 0.000 0.776 121 P CB 0.598 32.315 31.700 0.027 0.000 0.876 122 R N -2.100 118.431 120.500 0.052 0.000 3.989 122 R HA -0.114 4.227 4.340 0.002 0.000 0.377 122 R C 0.336 176.659 176.300 0.038 0.000 1.158 122 R CA 1.443 57.566 56.100 0.038 0.000 1.035 122 R CB -3.180 27.139 30.300 0.032 0.000 1.557 122 R HN 0.743 nan 8.270 nan 0.000 0.551 123 T N -3.111 111.477 114.554 0.057 0.000 2.950 123 T HA 0.864 5.215 4.350 0.002 0.000 0.288 123 T C -0.087 174.623 174.700 0.017 0.000 1.035 123 T CA -0.218 61.906 62.100 0.039 0.000 1.028 123 T CB 2.873 71.775 68.868 0.056 0.000 1.109 123 T HN 0.335 nan 8.240 nan 0.000 0.514 124 A N 1.527 124.341 122.820 -0.010 0.000 2.342 124 A HA 0.768 5.089 4.320 0.002 0.000 0.323 124 A C -0.533 177.019 177.584 -0.053 0.000 1.125 124 A CA -1.026 50.998 52.037 -0.023 0.000 0.785 124 A CB 0.553 19.542 19.000 -0.019 0.000 1.221 124 A HN 0.882 nan 8.150 nan 0.000 0.463 125 I N 2.390 122.920 120.570 -0.068 0.000 2.355 125 I HA 0.257 4.428 4.170 0.002 0.000 0.288 125 I C -0.987 175.053 176.117 -0.128 0.000 0.999 125 I CA -0.557 60.681 61.300 -0.104 0.000 1.163 125 I CB 1.697 39.628 38.000 -0.115 0.000 1.316 125 I HN 0.501 nan 8.210 nan 0.000 0.454 126 D N 6.408 126.712 120.400 -0.160 0.000 2.232 126 D HA 0.391 5.033 4.640 0.002 0.000 0.242 126 D C -0.559 175.452 176.300 -0.482 0.000 1.093 126 D CA -0.089 53.694 54.000 -0.361 0.000 0.845 126 D CB 2.353 42.934 40.800 -0.364 0.000 1.124 126 D HN 0.042 nan 8.370 nan 0.000 0.467 127 V N 3.548 123.115 119.914 -0.578 0.000 2.376 127 V HA 0.396 4.517 4.120 0.002 0.000 0.287 127 V C -0.557 175.297 176.094 -0.399 0.000 1.015 127 V CA -0.789 61.280 62.300 -0.385 0.000 0.834 127 V CB 0.455 32.180 31.823 -0.163 0.000 1.001 127 V HN 0.342 nan 8.190 nan 0.000 0.428 128 F N 1.911 121.922 119.950 0.101 0.000 2.444 128 F HA 0.622 5.150 4.527 0.002 0.000 0.342 128 F C 0.703 176.546 175.800 0.071 0.000 1.121 128 F CA -0.545 57.511 58.000 0.094 0.000 0.997 128 F CB 2.136 41.212 39.000 0.128 0.000 1.130 128 F HN 0.296 nan 8.300 nan 0.000 0.454 129 T N 3.097 117.801 114.554 0.250 0.000 2.829 129 T HA 0.385 4.736 4.350 0.002 0.000 0.280 129 T C -0.799 173.949 174.700 0.081 0.000 0.999 129 T CA -0.708 61.478 62.100 0.143 0.000 0.983 129 T CB 1.193 70.145 68.868 0.140 0.000 0.968 129 T HN 0.390 nan 8.240 nan 0.000 0.446 130 E N 2.630 122.857 120.200 0.044 0.000 2.241 130 E HA 0.352 4.703 4.350 0.002 0.000 0.263 130 E C -0.972 175.597 176.600 -0.052 0.000 0.882 130 E CA -0.686 55.709 56.400 -0.009 0.000 0.769 130 E CB 2.229 31.957 29.700 0.046 0.000 1.185 130 E HN 0.412 nan 8.360 nan 0.000 0.415 131 I N 3.630 124.103 120.570 -0.161 0.000 2.337 131 I HA 0.038 4.209 4.170 0.002 0.000 0.291 131 I C 1.417 177.485 176.117 -0.082 0.000 1.046 131 I CA 0.302 61.533 61.300 -0.114 0.000 1.324 131 I CB 0.550 38.450 38.000 -0.166 0.000 1.409 131 I HN 0.501 nan 8.210 nan 0.000 0.494 132 L N 5.056 126.287 121.223 0.013 0.000 2.354 132 L HA 0.214 4.556 4.340 0.002 0.000 0.212 132 L C 0.333 177.270 176.870 0.112 0.000 1.091 132 L CA 0.386 55.281 54.840 0.092 0.000 0.828 132 L CB -0.269 41.876 42.059 0.143 0.000 0.973 132 L HN 0.557 nan 8.230 nan 0.000 0.461 133 Q N -0.062 119.780 119.800 0.071 0.000 2.268 133 Q HA 0.602 4.944 4.340 0.002 0.000 0.266 133 Q C -1.159 174.868 176.000 0.045 0.000 1.006 133 Q CA -0.334 55.510 55.803 0.068 0.000 0.824 133 Q CB 2.791 31.576 28.738 0.080 0.000 1.306 133 Q HN 0.168 nan 8.270 nan 0.000 0.424 134 A N 1.801 124.639 122.820 0.030 0.000 2.260 134 A HA 0.499 4.821 4.320 0.002 0.000 0.308 134 A C -0.521 177.085 177.584 0.037 0.000 1.254 134 A CA -0.200 51.854 52.037 0.028 0.000 0.874 134 A CB 0.492 19.498 19.000 0.009 0.000 1.153 134 A HN 0.681 nan 8.150 nan 0.000 0.527 135 D N 1.332 121.759 120.400 0.044 0.000 2.992 135 D HA 0.473 5.114 4.640 0.002 0.000 0.372 135 D C 0.044 176.368 176.300 0.040 0.000 1.374 135 D CA 0.948 54.974 54.000 0.043 0.000 0.769 135 D CB 0.072 40.903 40.800 0.051 0.000 1.215 135 D HN 1.417 nan 8.370 nan 0.000 0.473 136 A N -0.792 122.047 122.820 0.031 0.000 2.436 136 A HA 0.331 4.652 4.320 0.002 0.000 0.686 136 A C 1.341 178.940 177.584 0.026 0.000 0.139 136 A CA 0.711 52.761 52.037 0.022 0.000 0.026 136 A CB -1.293 17.718 19.000 0.017 0.000 3.974 136 A HN 1.423 nan 8.150 nan 0.000 0.548 137 G N 0.099 108.904 108.800 0.010 0.000 2.143 137 G HA2 -0.043 3.918 3.960 0.002 0.000 0.249 137 G HA3 -0.043 3.918 3.960 0.002 0.000 0.249 137 G C 1.527 176.433 174.900 0.009 0.000 0.981 137 G CA 1.603 46.702 45.100 -0.002 0.000 0.665 137 G HN 2.536 nan 8.290 nan 0.000 0.528 138 S N 0.550 116.278 115.700 0.046 0.000 2.399 138 S HA -0.160 4.311 4.470 0.002 0.000 0.231 138 S C 2.250 176.933 174.600 0.138 0.000 1.022 138 S CA 1.502 59.764 58.200 0.104 0.000 0.983 138 S CB -0.372 62.919 63.200 0.153 0.000 0.803 138 S HN 1.021 nan 8.310 nan 0.000 0.480 139 R N 1.568 122.090 120.500 0.037 0.000 2.120 139 R HA 0.025 4.366 4.340 0.002 0.000 0.234 139 R C 2.051 178.307 176.300 -0.074 0.000 1.123 139 R CA 1.467 57.502 56.100 -0.108 0.000 0.975 139 R CB -0.764 29.379 30.300 -0.262 0.000 0.866 139 R HN 0.421 nan 8.270 nan 0.000 0.446 140 L N 0.869 122.045 121.223 -0.078 0.000 2.095 140 L HA -0.037 4.304 4.340 0.002 0.000 0.204 140 L C 2.554 179.312 176.870 -0.187 0.000 1.080 140 L CA 0.454 55.222 54.840 -0.120 0.000 0.759 140 L CB -0.216 41.773 42.059 -0.116 0.000 0.914 140 L HN -0.025 nan 8.230 nan 0.000 0.439 141 V N -0.694 119.122 119.914 -0.163 0.000 2.332 141 V HA -0.316 3.805 4.120 0.002 0.000 0.248 141 V C 2.745 178.737 176.094 -0.171 0.000 1.055 141 V CA 2.056 64.200 62.300 -0.260 0.000 1.038 141 V CB -0.573 31.226 31.823 -0.041 0.000 0.651 141 V HN 0.541 nan 8.190 nan 0.000 0.450 142 S N 0.116 115.812 115.700 -0.007 0.000 2.348 142 S HA -0.217 4.254 4.470 0.002 0.000 0.221 142 S C 2.009 176.616 174.600 0.012 0.000 1.033 142 S CA 2.045 60.291 58.200 0.076 0.000 1.010 142 S CB -0.412 62.957 63.200 0.282 0.000 0.891 142 S HN 0.424 nan 8.310 nan 0.000 0.442 143 L N 1.299 122.502 121.223 -0.034 0.000 2.042 143 L HA 0.044 4.386 4.340 0.002 0.000 0.210 143 L C 2.421 179.237 176.870 -0.090 0.000 1.076 143 L CA 2.052 56.860 54.840 -0.053 0.000 0.749 143 L CB -0.674 41.343 42.059 -0.069 0.000 0.893 143 L HN 0.425 nan 8.230 nan 0.000 0.432 144 M N -1.237 118.239 119.600 -0.206 0.000 2.156 144 M HA -0.118 4.364 4.480 0.002 0.000 0.264 144 M C 2.308 178.547 176.300 -0.101 0.000 1.067 144 M CA 1.529 56.680 55.300 -0.249 0.000 1.131 144 M CB -0.556 31.650 32.600 -0.656 0.000 1.368 144 M HN 0.433 nan 8.290 nan 0.000 0.416 145 A N 0.667 123.436 122.820 -0.085 0.000 1.908 145 A HA -0.114 4.208 4.320 0.002 0.000 0.218 145 A C 2.371 179.987 177.584 0.054 0.000 1.181 145 A CA 2.074 54.163 52.037 0.087 0.000 0.627 145 A CB -0.947 18.119 19.000 0.110 0.000 0.818 145 A HN 0.498 nan 8.150 nan 0.000 0.445 146 A N -0.779 122.053 122.820 0.020 0.000 1.858 146 A HA -0.130 4.191 4.320 0.002 0.000 0.216 146 A C 2.502 180.089 177.584 0.005 0.000 1.190 146 A CA 2.296 54.339 52.037 0.010 0.000 0.617 146 A CB -1.188 17.817 19.000 0.008 0.000 0.827 146 A HN 0.639 nan 8.150 nan 0.000 0.443 147 S N -0.498 115.205 115.700 0.006 0.000 2.365 147 S HA -0.172 4.300 4.470 0.002 0.000 0.225 147 S C 1.941 176.560 174.600 0.032 0.000 1.039 147 S CA 1.802 60.013 58.200 0.018 0.000 1.033 147 S CB -0.514 62.700 63.200 0.022 0.000 0.887 147 S HN 0.453 nan 8.310 nan 0.000 0.447 148 L N 0.874 122.128 121.223 0.052 0.000 2.109 148 L HA 0.032 4.373 4.340 0.002 0.000 0.207 148 L C 2.923 179.811 176.870 0.030 0.000 1.086 148 L CA 1.062 55.937 54.840 0.059 0.000 0.760 148 L CB -0.616 41.508 42.059 0.109 0.000 0.910 148 L HN 0.417 nan 8.230 nan 0.000 0.437 149 A N 0.041 122.873 122.820 0.020 0.000 1.933 149 A HA -0.166 4.155 4.320 0.002 0.000 0.218 149 A C 2.245 179.806 177.584 -0.037 0.000 1.175 149 A CA 1.421 53.449 52.037 -0.015 0.000 0.628 149 A CB -0.651 18.333 19.000 -0.028 0.000 0.814 149 A HN 0.355 nan 8.150 nan 0.000 0.444 150 L N -0.873 120.333 121.223 -0.028 0.000 2.056 150 L HA -0.176 4.165 4.340 0.002 0.000 0.207 150 L C 3.080 179.939 176.870 -0.018 0.000 1.078 150 L CA 1.096 55.915 54.840 -0.034 0.000 0.749 150 L CB -0.479 41.568 42.059 -0.020 0.000 0.901 150 L HN 0.417 nan 8.230 nan 0.000 0.433 151 A N -0.317 122.504 122.820 0.001 0.000 1.933 151 A HA -0.281 4.040 4.320 0.002 0.000 0.218 151 A C 1.968 179.551 177.584 -0.002 0.000 1.175 151 A CA 2.051 54.093 52.037 0.009 0.000 0.628 151 A CB -0.638 18.373 19.000 0.018 0.000 0.814 151 A HN 0.432 nan 8.150 nan 0.000 0.444 152 D N -0.252 120.143 120.400 -0.008 0.000 2.178 152 D HA 0.006 4.648 4.640 0.002 0.000 0.201 152 D C 1.759 178.042 176.300 -0.028 0.000 0.980 152 D CA 1.290 55.282 54.000 -0.015 0.000 0.842 152 D CB -0.120 40.670 40.800 -0.016 0.000 0.948 152 D HN 0.353 nan 8.370 nan 0.000 0.472 153 A N -0.818 121.976 122.820 -0.044 0.000 2.208 153 A HA 0.419 4.740 4.320 0.002 0.000 0.209 153 A C 1.781 179.340 177.584 -0.041 0.000 1.161 153 A CA 0.892 52.893 52.037 -0.060 0.000 0.782 153 A CB -0.496 18.446 19.000 -0.096 0.000 0.816 153 A HN 0.409 nan 8.150 nan 0.000 0.477 154 G N -0.630 108.159 108.800 -0.017 0.000 2.176 154 G HA2 -0.228 3.733 3.960 0.002 0.000 0.252 154 G HA3 -0.228 3.733 3.960 0.002 0.000 0.252 154 G C 0.019 174.933 174.900 0.023 0.000 1.024 154 G CA 0.299 45.403 45.100 0.006 0.000 0.755 154 G HN 0.470 nan 8.290 nan 0.000 0.507 155 I N 1.648 122.223 120.570 0.007 0.000 2.352 155 I HA 0.247 4.418 4.170 0.002 0.000 0.290 155 I C -1.665 174.508 176.117 0.093 0.000 1.036 155 I CA -2.198 59.125 61.300 0.037 0.000 1.336 155 I CB 1.123 39.102 38.000 -0.035 0.000 1.407 155 I HN -0.106 nan 8.210 nan 0.000 0.497 156 P HA 0.186 nan 4.420 nan 0.000 0.267 156 P C -0.820 176.541 177.300 0.100 0.000 1.209 156 P CA 0.287 63.460 63.100 0.121 0.000 0.763 156 P CB 0.486 32.264 31.700 0.129 0.000 0.816 157 M N 1.924 121.565 119.600 0.068 0.000 2.593 157 M HA 0.385 4.867 4.480 0.002 0.000 0.290 157 M C 1.332 177.661 176.300 0.047 0.000 1.244 157 M CA -0.791 54.544 55.300 0.058 0.000 0.857 157 M CB 2.635 35.267 32.600 0.054 0.000 1.738 157 M HN 0.151 nan 8.290 nan 0.000 0.461 158 R N 0.254 120.778 120.500 0.040 0.000 2.096 158 R HA -0.024 4.318 4.340 0.002 0.000 0.235 158 R C -0.081 176.245 176.300 0.045 0.000 1.127 158 R CA 1.227 57.347 56.100 0.034 0.000 0.968 158 R CB 0.027 30.341 30.300 0.024 0.000 0.861 158 R HN 0.581 nan 8.270 nan 0.000 0.440 159 D N -2.390 118.043 120.400 0.056 0.000 2.710 159 D HA 0.224 4.865 4.640 0.002 0.000 0.276 159 D C -1.214 175.150 176.300 0.107 0.000 1.267 159 D CA -0.587 53.467 54.000 0.089 0.000 0.772 159 D CB 0.867 41.702 40.800 0.059 0.000 1.299 159 D HN -0.183 nan 8.370 nan 0.000 0.421 160 L N 0.904 122.241 121.223 0.189 0.000 2.464 160 L HA 0.433 4.774 4.340 0.002 0.000 0.264 160 L C 0.293 177.254 176.870 0.152 0.000 1.199 160 L CA -0.480 54.471 54.840 0.185 0.000 0.818 160 L CB 0.451 42.657 42.059 0.246 0.000 1.102 160 L HN 0.334 nan 8.230 nan 0.000 0.473 161 I N 1.441 122.071 120.570 0.099 0.000 2.354 161 I HA 0.472 4.644 4.170 0.002 0.000 0.292 161 I C -0.080 176.068 176.117 0.052 0.000 0.989 161 I CA -0.225 61.103 61.300 0.047 0.000 1.188 161 I CB 1.691 39.697 38.000 0.010 0.000 1.342 161 I HN 0.591 nan 8.210 nan 0.000 0.457 162 A N 4.683 127.524 122.820 0.035 0.000 2.355 162 A HA 0.936 5.257 4.320 0.002 0.000 0.317 162 A C -0.295 177.276 177.584 -0.021 0.000 1.094 162 A CA -0.505 51.551 52.037 0.032 0.000 0.764 162 A CB 1.629 20.696 19.000 0.112 0.000 1.230 162 A HN 0.809 nan 8.150 nan 0.000 0.448 163 G N -0.336 108.434 108.800 -0.050 0.000 2.660 163 G HA2 0.772 4.734 3.960 0.002 0.000 0.294 163 G HA3 0.772 4.734 3.960 0.002 0.000 0.294 163 G C -1.106 173.763 174.900 -0.051 0.000 1.369 163 G CA -0.078 44.988 45.100 -0.057 0.000 0.912 163 G HN 1.842 nan 8.290 nan 0.000 0.479 164 V N -2.149 117.737 119.914 -0.046 0.000 3.048 164 V HA 0.867 4.988 4.120 0.002 0.000 0.303 164 V C 0.065 176.125 176.094 -0.057 0.000 1.214 164 V CA -1.102 61.178 62.300 -0.034 0.000 0.984 164 V CB 1.267 33.087 31.823 -0.006 0.000 1.054 164 V HN 1.700 nan 8.190 nan 0.000 0.430 165 A N 2.249 125.041 122.820 -0.048 0.000 2.302 165 A HA 0.733 5.054 4.320 0.002 0.000 0.295 165 A C -0.213 177.349 177.584 -0.036 0.000 1.235 165 A CA -0.345 51.656 52.037 -0.060 0.000 0.876 165 A CB 0.822 19.794 19.000 -0.047 0.000 1.133 165 A HN 1.531 nan 8.150 nan 0.000 0.533 166 V N 2.905 122.789 119.914 -0.049 0.000 2.713 166 V HA 0.897 5.019 4.120 0.002 0.000 0.307 166 V C 0.596 176.682 176.094 -0.015 0.000 1.052 166 V CA 0.756 63.045 62.300 -0.019 0.000 0.967 166 V CB 1.832 33.650 31.823 -0.008 0.000 1.019 166 V HN 1.354 nan 8.190 nan 0.000 0.459 167 G N 3.835 112.641 108.800 0.009 0.000 2.663 167 G HA2 0.520 4.481 3.960 0.002 0.000 0.299 167 G HA3 0.520 4.481 3.960 0.002 0.000 0.299 167 G C -1.767 173.152 174.900 0.032 0.000 1.372 167 G CA -0.747 44.364 45.100 0.018 0.000 0.781 167 G HN 0.736 nan 8.290 nan 0.000 0.491 168 K N -0.340 120.082 120.400 0.038 0.000 2.463 168 K HA 0.675 4.996 4.320 0.002 0.000 0.255 168 K C 0.464 177.093 176.600 0.049 0.000 0.942 168 K CA -0.280 56.033 56.287 0.044 0.000 0.814 168 K CB 1.817 34.346 32.500 0.048 0.000 1.122 168 K HN 0.588 nan 8.250 nan 0.000 0.425 169 A N 3.132 125.981 122.820 0.048 0.000 2.383 169 A HA 0.175 4.496 4.320 0.002 0.000 0.225 169 A C -0.035 177.580 177.584 0.052 0.000 1.946 169 A CA 0.465 52.535 52.037 0.055 0.000 0.739 169 A CB -0.036 18.994 19.000 0.049 0.000 1.405 169 A HN 0.710 nan 8.150 nan 0.000 0.548 170 D N -0.654 119.770 120.400 0.039 0.000 2.930 170 D HA 0.435 5.076 4.640 0.002 0.000 0.304 170 D C 0.689 177.006 176.300 0.029 0.000 1.298 170 D CA 0.823 54.842 54.000 0.032 0.000 0.949 170 D CB 0.136 40.949 40.800 0.021 0.000 1.013 170 D HN 0.744 nan 8.370 nan 0.000 0.510 171 G N -0.294 108.527 108.800 0.034 0.000 2.179 171 G HA2 -0.277 3.684 3.960 0.002 0.000 0.260 171 G HA3 -0.277 3.684 3.960 0.002 0.000 0.260 171 G C 0.382 175.301 174.900 0.032 0.000 0.977 171 G CA 0.153 45.273 45.100 0.032 0.000 0.641 171 G HN 0.383 nan 8.290 nan 0.000 0.533 172 V N 1.800 121.734 119.914 0.032 0.000 2.394 172 V HA 0.520 4.642 4.120 0.002 0.000 0.282 172 V C 0.880 176.994 176.094 0.034 0.000 1.031 172 V CA -0.774 61.544 62.300 0.031 0.000 0.881 172 V CB 1.669 33.508 31.823 0.027 0.000 0.982 172 V HN 0.304 nan 8.190 nan 0.000 0.451 173 I N 6.689 127.280 120.570 0.033 0.000 2.452 173 I HA 0.276 4.447 4.170 0.002 0.000 0.287 173 I C 0.117 176.252 176.117 0.031 0.000 1.079 173 I CA 0.470 61.791 61.300 0.034 0.000 1.387 173 I CB 0.275 38.297 38.000 0.036 0.000 1.404 173 I HN 0.587 nan 8.210 nan 0.000 0.522 174 I N 4.684 125.272 120.570 0.032 0.000 2.846 174 I HA 0.623 4.794 4.170 0.002 0.000 0.307 174 I C -1.193 174.941 176.117 0.029 0.000 1.053 174 I CA -1.195 60.123 61.300 0.031 0.000 1.050 174 I CB 2.103 40.124 38.000 0.034 0.000 1.239 174 I HN 0.311 nan 8.210 nan 0.000 0.439 175 L N 3.901 125.143 121.223 0.031 0.000 2.313 175 L HA 0.564 4.906 4.340 0.002 0.000 0.283 175 L C -0.826 176.065 176.870 0.036 0.000 1.013 175 L CA 0.369 55.227 54.840 0.031 0.000 0.816 175 L CB 1.005 43.085 42.059 0.035 0.000 1.236 175 L HN 0.831 nan 8.230 nan 0.000 0.419 176 D N 3.775 124.192 120.400 0.029 0.000 4.465 176 D HA -0.164 4.478 4.640 0.002 0.000 0.244 176 D C -1.343 174.980 176.300 0.039 0.000 1.062 176 D CA 0.669 54.691 54.000 0.036 0.000 1.227 176 D CB -0.364 40.469 40.800 0.055 0.000 0.829 176 D HN 0.530 nan 8.370 nan 0.000 0.402 177 L N 2.650 123.891 121.223 0.029 0.000 2.395 177 L HA 0.365 4.706 4.340 0.002 0.000 0.269 177 L C 1.556 178.450 176.870 0.040 0.000 1.133 177 L CA -0.652 54.208 54.840 0.033 0.000 0.812 177 L CB 0.625 42.699 42.059 0.023 0.000 1.125 177 L HN 0.343 nan 8.230 nan 0.000 0.452 178 N N 0.834 119.563 118.700 0.049 0.000 2.326 178 N HA -0.058 4.683 4.740 0.002 0.000 0.239 178 N C 0.931 176.470 175.510 0.049 0.000 1.301 178 N CA -0.223 52.859 53.050 0.054 0.000 0.909 178 N CB 0.962 39.489 38.487 0.066 0.000 1.156 178 N HN 0.629 nan 8.380 nan 0.000 0.462 179 E N -0.049 120.180 120.200 0.048 0.000 2.077 179 E HA -0.199 4.152 4.350 0.002 0.000 0.193 179 E C 1.089 177.724 176.600 0.057 0.000 0.989 179 E CA 1.355 57.776 56.400 0.036 0.000 0.800 179 E CB 0.095 29.814 29.700 0.032 0.000 0.746 179 E HN 0.600 nan 8.360 nan 0.000 0.452 180 T N 0.854 115.473 114.554 0.110 0.000 2.635 180 T HA -0.214 4.137 4.350 0.002 0.000 0.267 180 T C 1.600 176.441 174.700 0.234 0.000 1.040 180 T CA 1.805 64.034 62.100 0.215 0.000 1.156 180 T CB -0.328 68.653 68.868 0.189 0.000 0.863 180 T HN 0.292 nan 8.240 nan 0.000 0.430 181 E N 0.498 120.784 120.200 0.143 0.000 2.077 181 E HA -0.150 4.201 4.350 0.002 0.000 0.193 181 E C 2.196 178.845 176.600 0.082 0.000 0.989 181 E CA 0.994 57.466 56.400 0.120 0.000 0.800 181 E CB -0.119 29.629 29.700 0.079 0.000 0.746 181 E HN 0.340 nan 8.360 nan 0.000 0.452 182 D N 0.637 121.060 120.400 0.038 0.000 2.084 182 D HA -0.194 4.448 4.640 0.002 0.000 0.194 182 D C 1.989 178.250 176.300 -0.065 0.000 0.990 182 D CA 1.099 55.093 54.000 -0.010 0.000 0.826 182 D CB -0.080 40.707 40.800 -0.021 0.000 0.971 182 D HN 0.094 nan 8.370 nan 0.000 0.453 183 M N -1.443 118.080 119.600 -0.128 0.000 2.108 183 M HA -0.171 4.311 4.480 0.002 0.000 0.261 183 M C 1.173 177.166 176.300 -0.511 0.000 1.066 183 M CA 1.801 56.865 55.300 -0.394 0.000 1.107 183 M CB -0.102 32.168 32.600 -0.549 0.000 1.356 183 M HN 0.114 nan 8.290 nan 0.000 0.406 184 W N -0.486 120.818 121.300 0.006 0.000 2.871 184 W HA 0.395 5.056 4.660 0.001 0.000 0.340 184 W C 1.067 177.590 176.519 0.006 0.000 1.058 184 W CA -0.364 56.984 57.345 0.006 0.000 1.633 184 W CB -0.239 29.225 29.460 0.007 0.000 1.067 184 W HN 0.150 nan 8.180 nan 0.000 0.554 185 G N 0.749 109.651 108.800 0.171 0.000 2.599 185 G HA2 0.135 4.096 3.960 0.002 0.000 0.264 185 G HA3 0.135 4.096 3.960 0.002 0.000 0.264 185 G C 0.304 175.251 174.900 0.078 0.000 1.200 185 G CA -0.202 44.966 45.100 0.113 0.000 0.896 185 G HN 0.093 nan 8.290 nan 0.000 0.536 186 E N -0.375 119.864 120.200 0.065 0.000 2.216 186 E HA 0.320 4.671 4.350 0.002 0.000 0.192 186 E C 1.060 177.679 176.600 0.032 0.000 0.988 186 E CA 1.105 57.534 56.400 0.048 0.000 0.834 186 E CB 0.357 30.086 29.700 0.048 0.000 0.772 186 E HN 0.587 nan 8.360 nan 0.000 0.479 187 A N 0.308 123.147 122.820 0.031 0.000 2.549 187 A HA 0.584 4.905 4.320 0.002 0.000 0.297 187 A C -1.730 175.859 177.584 0.010 0.000 1.061 187 A CA -0.726 51.324 52.037 0.021 0.000 0.690 187 A CB 1.641 20.662 19.000 0.035 0.000 1.287 187 A HN -0.043 nan 8.150 nan 0.000 0.402 188 D N 1.259 121.654 120.400 -0.008 0.000 2.602 188 D HA 0.429 5.070 4.640 0.002 0.000 0.245 188 D C -1.188 175.079 176.300 -0.054 0.000 1.325 188 D CA 0.041 54.025 54.000 -0.027 0.000 0.952 188 D CB 1.073 41.853 40.800 -0.033 0.000 1.317 188 D HN 0.489 nan 8.370 nan 0.000 0.577 189 M N 5.700 125.253 119.600 -0.080 0.000 1.998 189 M HA 0.377 4.859 4.480 0.002 0.000 0.289 189 M C -2.728 173.434 176.300 -0.230 0.000 0.886 189 M CA -1.796 53.407 55.300 -0.160 0.000 0.853 189 M CB 1.762 34.278 32.600 -0.139 0.000 1.462 189 M HN 0.045 nan 8.290 nan 0.000 0.375 190 P HA 0.253 nan 4.420 nan 0.000 0.271 190 P C -1.114 175.983 177.300 -0.338 0.000 1.226 190 P CA 0.306 63.278 63.100 -0.213 0.000 0.765 190 P CB 0.666 32.272 31.700 -0.156 0.000 0.835 191 I N 2.291 122.698 120.570 -0.271 0.000 2.582 191 I HA 0.647 4.818 4.170 0.002 0.000 0.292 191 I C -0.319 175.748 176.117 -0.083 0.000 1.066 191 I CA -0.906 60.241 61.300 -0.255 0.000 1.053 191 I CB 2.371 40.231 38.000 -0.235 0.000 1.241 191 I HN 0.294 nan 8.210 nan 0.000 0.421 192 A N 7.523 130.332 122.820 -0.019 0.000 2.422 192 A HA 0.967 5.288 4.320 0.002 0.000 0.302 192 A C -0.752 176.852 177.584 0.033 0.000 1.041 192 A CA -0.590 51.443 52.037 -0.006 0.000 0.708 192 A CB 1.631 20.614 19.000 -0.029 0.000 1.257 192 A HN 0.704 nan 8.150 nan 0.000 0.414 193 M N 1.519 121.121 119.600 0.003 0.000 2.691 193 M HA 0.540 5.021 4.480 0.002 0.000 0.293 193 M C -0.770 175.495 176.300 -0.058 0.000 1.259 193 M CA -0.544 54.749 55.300 -0.011 0.000 0.827 193 M CB 2.034 34.617 32.600 -0.029 0.000 1.753 193 M HN 0.575 nan 8.290 nan 0.000 0.465 194 M N 1.869 121.428 119.600 -0.067 0.000 2.365 194 M HA 0.241 4.722 4.480 0.002 0.000 0.350 194 M C -1.962 174.206 176.300 -0.220 0.000 1.274 194 M CA -1.589 53.646 55.300 -0.109 0.000 1.252 194 M CB 0.349 32.923 32.600 -0.044 0.000 1.297 194 M HN 0.287 nan 8.290 nan 0.000 0.438 195 P HA -0.106 nan 4.420 nan 0.000 0.216 195 P C 1.127 178.178 177.300 -0.415 0.000 1.150 195 P CA 1.288 64.059 63.100 -0.549 0.000 0.837 195 P CB 0.272 31.315 31.700 -1.095 0.000 0.786 196 S N -1.051 114.410 115.700 -0.398 0.000 2.402 196 S HA 0.001 4.473 4.470 0.002 0.000 0.229 196 S C 1.583 176.135 174.600 -0.079 0.000 1.021 196 S CA 0.901 59.022 58.200 -0.132 0.000 0.974 196 S CB -0.763 62.449 63.200 0.021 0.000 0.800 196 S HN 0.131 nan 8.310 nan 0.000 0.484 197 L N 0.797 121.969 121.223 -0.086 0.000 2.567 197 L HA 0.230 4.571 4.340 0.002 0.000 0.225 197 L C -0.047 176.791 176.870 -0.054 0.000 1.119 197 L CA -0.011 54.800 54.840 -0.050 0.000 0.871 197 L CB -0.559 41.481 42.059 -0.032 0.000 1.036 197 L HN 0.257 nan 8.230 nan 0.000 0.459 198 N N 0.515 119.165 118.700 -0.083 0.000 2.727 198 N HA -0.189 4.552 4.740 0.002 0.000 0.249 198 N C -0.416 175.075 175.510 -0.032 0.000 1.048 198 N CA 0.262 53.270 53.050 -0.071 0.000 0.714 198 N CB -0.577 37.870 38.487 -0.067 0.000 0.959 198 N HN 0.307 nan 8.380 nan 0.000 0.544 199 Q N 0.522 120.306 119.800 -0.027 0.000 2.307 199 Q HA 0.391 4.732 4.340 0.002 0.000 0.262 199 Q C -0.282 175.736 176.000 0.030 0.000 0.961 199 Q CA -0.545 55.261 55.803 0.005 0.000 0.882 199 Q CB 2.061 30.798 28.738 -0.002 0.000 1.264 199 Q HN 0.091 nan 8.270 nan 0.000 0.446 200 V N 2.548 122.509 119.914 0.077 0.000 2.530 200 V HA 0.111 4.232 4.120 0.002 0.000 0.282 200 V C 1.133 177.282 176.094 0.091 0.000 1.048 200 V CA 0.342 62.719 62.300 0.129 0.000 0.997 200 V CB 1.267 33.231 31.823 0.235 0.000 0.987 200 V HN 0.850 nan 8.190 nan 0.000 0.477 201 T N 4.187 118.790 114.554 0.081 0.000 3.056 201 T HA 0.307 4.658 4.350 0.002 0.000 0.241 201 T C 0.161 174.894 174.700 0.055 0.000 1.006 201 T CA 0.325 62.455 62.100 0.050 0.000 1.115 201 T CB 0.126 69.009 68.868 0.025 0.000 0.939 201 T HN 0.402 nan 8.240 nan 0.000 0.462 202 L N 0.962 122.225 121.223 0.067 0.000 2.408 202 L HA 0.693 5.034 4.340 0.002 0.000 0.268 202 L C -2.034 174.907 176.870 0.118 0.000 0.986 202 L CA -1.042 53.832 54.840 0.056 0.000 0.820 202 L CB 2.176 44.228 42.059 -0.012 0.000 1.303 202 L HN 0.163 nan 8.230 nan 0.000 0.411 203 F N 3.897 123.826 119.950 -0.034 0.000 2.730 203 F HA 0.470 4.998 4.527 0.002 0.000 0.335 203 F C -0.943 174.826 175.800 -0.051 0.000 1.212 203 F CA -0.147 57.827 58.000 -0.043 0.000 1.016 203 F CB 1.512 40.483 39.000 -0.048 0.000 1.290 203 F HN 0.479 nan 8.300 nan 0.000 0.495 204 Q N 4.855 124.591 119.800 -0.108 0.000 2.389 204 Q HA 0.680 5.022 4.340 0.002 0.000 0.277 204 Q C -1.991 173.951 176.000 -0.097 0.000 1.082 204 Q CA -1.297 54.490 55.803 -0.027 0.000 0.810 204 Q CB 3.549 32.251 28.738 -0.059 0.000 1.374 204 Q HN 0.613 nan 8.270 nan 0.000 0.422 205 L N 2.122 123.342 121.223 -0.006 0.000 2.439 205 L HA 0.521 4.862 4.340 0.002 0.000 0.270 205 L C -1.828 175.031 176.870 -0.019 0.000 0.972 205 L CA -0.174 54.656 54.840 -0.017 0.000 0.836 205 L CB 1.758 43.841 42.059 0.040 0.000 1.255 205 L HN 0.749 nan 8.230 nan 0.000 0.404 206 N N 3.680 122.362 118.700 -0.030 0.000 2.321 206 N HA 0.944 5.686 4.740 0.002 0.000 0.299 206 N C 0.079 175.578 175.510 -0.018 0.000 1.048 206 N CA -0.024 53.010 53.050 -0.027 0.000 0.836 206 N CB 2.197 40.662 38.487 -0.036 0.000 1.269 206 N HN 1.029 nan 8.380 nan 0.000 0.486 207 G N 0.078 108.870 108.800 -0.014 0.000 2.358 207 G HA2 0.125 4.087 3.960 0.002 0.000 0.198 207 G HA3 0.125 4.087 3.960 0.002 0.000 0.198 207 G C -1.236 173.665 174.900 0.001 0.000 1.220 207 G CA -0.298 44.800 45.100 -0.004 0.000 1.187 207 G HN 0.934 nan 8.290 nan 0.000 0.544 208 S N -0.504 115.204 115.700 0.013 0.000 2.543 208 S HA 0.793 5.265 4.470 0.002 0.000 0.271 208 S C -0.636 173.983 174.600 0.032 0.000 1.148 208 S CA -0.232 57.977 58.200 0.015 0.000 0.914 208 S CB 0.959 64.168 63.200 0.014 0.000 1.096 208 S HN 0.777 nan 8.310 nan 0.000 0.471 209 M N 2.571 122.191 119.600 0.034 0.000 2.471 209 M HA 0.295 4.776 4.480 0.002 0.000 0.284 209 M C -0.469 175.864 176.300 0.054 0.000 1.203 209 M CA -0.670 54.667 55.300 0.063 0.000 0.915 209 M CB 2.514 35.181 32.600 0.112 0.000 1.734 209 M HN 0.745 nan 8.290 nan 0.000 0.485 210 T N -1.675 112.921 114.554 0.069 0.000 2.904 210 T HA 0.357 4.708 4.350 0.002 0.000 0.290 210 T C -2.220 172.548 174.700 0.114 0.000 1.018 210 T CA -1.417 60.723 62.100 0.065 0.000 1.075 210 T CB 0.712 69.615 68.868 0.059 0.000 0.986 210 T HN 0.340 nan 8.240 nan 0.000 0.523 211 P HA -0.117 nan 4.420 nan 0.000 0.217 211 P C 1.058 178.508 177.300 0.250 0.000 1.151 211 P CA 1.082 64.289 63.100 0.178 0.000 0.849 211 P CB 0.019 31.782 31.700 0.105 0.000 0.787 212 D N -0.518 119.973 120.400 0.151 0.000 2.084 212 D HA -0.159 4.482 4.640 0.002 0.000 0.194 212 D C 1.936 178.308 176.300 0.121 0.000 0.990 212 D CA 1.176 55.247 54.000 0.119 0.000 0.826 212 D CB -0.572 40.275 40.800 0.077 0.000 0.971 212 D HN 0.306 nan 8.370 nan 0.000 0.453 213 E N -0.401 119.875 120.200 0.126 0.000 2.118 213 E HA -0.175 4.176 4.350 0.002 0.000 0.195 213 E C 1.945 178.639 176.600 0.157 0.000 0.992 213 E CA 0.498 56.968 56.400 0.116 0.000 0.804 213 E CB -0.232 29.531 29.700 0.104 0.000 0.741 213 E HN 0.266 nan 8.360 nan 0.000 0.458 214 F N 1.784 121.770 119.950 0.061 0.000 2.095 214 F HA -0.202 4.326 4.527 0.002 0.000 0.298 214 F C 2.228 178.112 175.800 0.140 0.000 1.104 214 F CA 1.646 59.692 58.000 0.076 0.000 1.232 214 F CB -0.094 38.935 39.000 0.049 0.000 0.987 214 F HN -0.228 nan 8.300 nan 0.000 0.475 215 R N -0.102 120.338 120.500 -0.101 0.000 2.075 215 R HA -0.146 4.195 4.340 0.002 0.000 0.232 215 R C 2.385 178.659 176.300 -0.043 0.000 1.126 215 R CA 1.849 57.864 56.100 -0.143 0.000 0.963 215 R CB -0.371 29.942 30.300 0.022 0.000 0.858 215 R HN 0.471 nan 8.270 nan 0.000 0.435 216 Q N -0.494 119.309 119.800 0.003 0.000 2.050 216 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 216 Q C 2.163 178.174 176.000 0.018 0.000 0.980 216 Q CA 1.690 57.501 55.803 0.012 0.000 0.840 216 Q CB -0.137 28.618 28.738 0.028 0.000 0.898 216 Q HN 0.363 nan 8.270 nan 0.000 0.424 217 A N 0.561 123.399 122.820 0.029 0.000 1.933 217 A HA -0.196 4.125 4.320 0.002 0.000 0.218 217 A C 1.865 179.498 177.584 0.082 0.000 1.175 217 A CA 1.031 53.093 52.037 0.042 0.000 0.628 217 A CB -0.732 18.297 19.000 0.048 0.000 0.814 217 A HN 0.405 nan 8.150 nan 0.000 0.444 218 F N 1.547 121.391 119.950 -0.177 0.000 2.095 218 F HA -0.175 4.353 4.527 0.002 0.000 0.298 218 F C 1.774 177.510 175.800 -0.106 0.000 1.104 218 F CA 1.788 59.684 58.000 -0.174 0.000 1.232 218 F CB -0.687 38.096 39.000 -0.361 0.000 0.987 218 F HN 0.281 nan 8.300 nan 0.000 0.475 219 D N 0.024 120.399 120.400 -0.041 0.000 2.117 219 D HA -0.175 4.466 4.640 0.002 0.000 0.197 219 D C 2.333 178.596 176.300 -0.063 0.000 0.987 219 D CA 1.071 54.998 54.000 -0.121 0.000 0.829 219 D CB -0.597 40.152 40.800 -0.085 0.000 0.961 219 D HN 0.288 nan 8.370 nan 0.000 0.460 220 L N 0.690 121.906 121.223 -0.012 0.000 2.093 220 L HA 0.004 4.345 4.340 0.002 0.000 0.208 220 L C 2.091 178.965 176.870 0.006 0.000 1.085 220 L CA 1.343 56.184 54.840 0.001 0.000 0.755 220 L CB -0.615 41.453 42.059 0.015 0.000 0.904 220 L HN -0.048 nan 8.230 nan 0.000 0.435 221 A N -1.283 121.553 122.820 0.027 0.000 1.933 221 A HA -0.132 4.189 4.320 0.002 0.000 0.218 221 A C 2.245 179.833 177.584 0.006 0.000 1.175 221 A CA 1.827 53.883 52.037 0.032 0.000 0.628 221 A CB -0.974 18.076 19.000 0.084 0.000 0.814 221 A HN 0.276 nan 8.150 nan 0.000 0.444 222 V N 0.484 120.379 119.914 -0.032 0.000 2.295 222 V HA -0.289 3.832 4.120 0.002 0.000 0.246 222 V C 2.440 178.505 176.094 -0.049 0.000 1.049 222 V CA 2.354 64.610 62.300 -0.072 0.000 1.024 222 V CB -0.691 31.037 31.823 -0.158 0.000 0.648 222 V HN 0.568 nan 8.190 nan 0.000 0.447 223 K N 0.352 120.730 120.400 -0.037 0.000 2.057 223 K HA -0.090 4.232 4.320 0.002 0.000 0.207 223 K C 2.303 178.900 176.600 -0.005 0.000 1.049 223 K CA 1.479 57.754 56.287 -0.019 0.000 0.931 223 K CB -0.675 31.819 32.500 -0.011 0.000 0.714 223 K HN 0.541 nan 8.250 nan 0.000 0.440 224 G N 1.905 110.706 108.800 0.001 0.000 2.421 224 G HA2 -0.232 3.729 3.960 0.002 0.000 0.216 224 G HA3 -0.232 3.729 3.960 0.002 0.000 0.216 224 G C 1.568 176.469 174.900 0.001 0.000 1.171 224 G CA 0.650 45.755 45.100 0.008 0.000 0.775 224 G HN 0.121 nan 8.290 nan 0.000 0.543 225 I N 1.079 121.648 120.570 -0.002 0.000 2.208 225 I HA -0.200 3.971 4.170 0.002 0.000 0.245 225 I C 2.485 178.615 176.117 0.022 0.000 1.097 225 I CA 0.903 62.204 61.300 0.001 0.000 1.363 225 I CB -0.159 37.828 38.000 -0.020 0.000 1.051 225 I HN 0.075 nan 8.210 nan 0.000 0.413 226 N N 0.717 119.421 118.700 0.007 0.000 2.223 226 N HA -0.128 4.614 4.740 0.002 0.000 0.185 226 N C 1.860 177.408 175.510 0.064 0.000 1.016 226 N CA 1.377 54.454 53.050 0.045 0.000 0.863 226 N CB -0.230 38.265 38.487 0.013 0.000 0.983 226 N HN 0.387 nan 8.380 nan 0.000 0.429 227 I N 0.666 121.235 120.570 -0.002 0.000 2.233 227 I HA -0.169 4.002 4.170 0.002 0.000 0.243 227 I C 1.973 178.008 176.117 -0.135 0.000 1.093 227 I CA 0.722 61.973 61.300 -0.081 0.000 1.380 227 I CB -0.150 37.778 38.000 -0.120 0.000 1.067 227 I HN -0.005 nan 8.210 nan 0.000 0.413 228 I N -0.164 120.360 120.570 -0.077 0.000 2.208 228 I HA -0.354 3.818 4.170 0.002 0.000 0.245 228 I C 2.614 178.762 176.117 0.050 0.000 1.097 228 I CA 1.567 62.847 61.300 -0.033 0.000 1.363 228 I CB -0.482 37.553 38.000 0.060 0.000 1.051 228 I HN 0.219 nan 8.210 nan 0.000 0.413 229 Y N 2.295 122.568 120.300 -0.045 0.000 2.165 229 Y HA -0.290 4.262 4.550 0.002 0.000 0.286 229 Y C 2.412 178.291 175.900 -0.035 0.000 1.155 229 Y CA 1.634 59.719 58.100 -0.024 0.000 1.164 229 Y CB -0.509 37.938 38.460 -0.023 0.000 0.978 229 Y HN 0.217 nan 8.280 nan 0.000 0.513 230 N N 0.313 118.960 118.700 -0.089 0.000 2.166 230 N HA -0.172 4.569 4.740 0.002 0.000 0.186 230 N C 1.949 177.354 175.510 -0.175 0.000 1.019 230 N CA 1.646 54.593 53.050 -0.173 0.000 0.856 230 N CB -0.487 37.948 38.487 -0.087 0.000 0.993 230 N HN 0.420 nan 8.380 nan 0.000 0.426 231 L N 1.314 122.440 121.223 -0.161 0.000 2.056 231 L HA -0.097 4.244 4.340 0.002 0.000 0.207 231 L C 2.199 178.990 176.870 -0.132 0.000 1.078 231 L CA 1.024 55.768 54.840 -0.161 0.000 0.749 231 L CB -0.368 41.557 42.059 -0.224 0.000 0.901 231 L HN 0.148 nan 8.230 nan 0.000 0.433 232 E N -0.052 120.090 120.200 -0.097 0.000 2.058 232 E HA -0.222 4.129 4.350 0.002 0.000 0.194 232 E C 2.365 178.891 176.600 -0.124 0.000 0.997 232 E CA 0.915 57.282 56.400 -0.056 0.000 0.801 232 E CB -0.104 29.610 29.700 0.024 0.000 0.746 232 E HN 0.337 nan 8.360 nan 0.000 0.450 233 R N 0.657 121.014 120.500 -0.239 0.000 2.103 233 R HA -0.194 4.147 4.340 0.002 0.000 0.242 233 R C 2.306 178.526 176.300 -0.133 0.000 1.142 233 R CA 1.453 57.414 56.100 -0.232 0.000 0.960 233 R CB -0.224 29.875 30.300 -0.335 0.000 0.858 233 R HN 0.103 nan 8.270 nan 0.000 0.439 234 E N 0.440 120.569 120.200 -0.119 0.000 2.107 234 E HA -0.064 4.287 4.350 0.002 0.000 0.191 234 E C 1.702 178.267 176.600 -0.058 0.000 0.982 234 E CA 1.413 57.767 56.400 -0.076 0.000 0.809 234 E CB -0.167 29.493 29.700 -0.067 0.000 0.756 234 E HN 0.303 nan 8.360 nan 0.000 0.459 235 A N 0.222 122.998 122.820 -0.073 0.000 1.978 235 A HA -0.144 4.177 4.320 0.002 0.000 0.220 235 A C 2.076 179.642 177.584 -0.029 0.000 1.170 235 A CA 1.276 53.277 52.037 -0.060 0.000 0.636 235 A CB -0.597 18.352 19.000 -0.085 0.000 0.810 235 A HN 0.340 nan 8.150 nan 0.000 0.448 236 L N -0.600 120.601 121.223 -0.036 0.000 2.093 236 L HA -0.097 4.244 4.340 0.002 0.000 0.208 236 L C 2.303 179.164 176.870 -0.015 0.000 1.085 236 L CA 2.043 56.870 54.840 -0.023 0.000 0.755 236 L CB -0.443 41.595 42.059 -0.036 0.000 0.904 236 L HN 0.343 nan 8.230 nan 0.000 0.435 237 K N -1.338 119.050 120.400 -0.020 0.000 2.044 237 K HA -0.004 4.317 4.320 0.002 0.000 0.204 237 K C 1.956 178.559 176.600 0.004 0.000 1.049 237 K CA 1.398 57.679 56.287 -0.010 0.000 0.945 237 K CB -0.137 32.354 32.500 -0.015 0.000 0.724 237 K HN 0.369 nan 8.250 nan 0.000 0.440 238 S N -0.145 115.561 115.700 0.010 0.000 2.535 238 S HA 0.175 4.646 4.470 0.002 0.000 0.214 238 S C 0.567 175.203 174.600 0.059 0.000 0.980 238 S CA 0.047 58.267 58.200 0.033 0.000 0.907 238 S CB 0.334 63.559 63.200 0.043 0.000 0.790 238 S HN 0.115 nan 8.310 nan 0.000 0.510 239 K N -1.133 119.296 120.400 0.047 0.000 3.572 239 K HA -0.201 4.121 4.320 0.002 0.000 0.306 239 K C -0.639 176.042 176.600 0.134 0.000 1.286 239 K CA 1.661 57.988 56.287 0.067 0.000 1.010 239 K CB -1.928 30.609 32.500 0.062 0.000 1.268 239 K HN 0.744 nan 8.250 nan 0.000 0.438 240 Y N -1.131 119.152 120.300 -0.028 0.000 2.399 240 Y HA 0.533 5.084 4.550 0.002 0.000 0.327 240 Y C -1.494 174.385 175.900 -0.035 0.000 1.111 240 Y CA -0.949 57.132 58.100 -0.033 0.000 1.047 240 Y CB 1.789 40.236 38.460 -0.023 0.000 1.259 240 Y HN -0.232 nan 8.280 nan 0.000 0.434 241 V N 5.851 125.440 119.914 -0.541 0.000 2.668 241 V HA 0.415 4.536 4.120 0.002 0.000 0.304 241 V C -1.096 174.726 176.094 -0.453 0.000 1.071 241 V CA -0.815 61.279 62.300 -0.342 0.000 0.894 241 V CB 2.084 33.782 31.823 -0.209 0.000 1.008 241 V HN 0.768 nan 8.190 nan 0.000 0.425 242 E N 3.571 123.640 120.200 -0.217 0.000 2.199 242 E HA 0.596 4.947 4.350 0.002 0.000 0.269 242 E C -1.694 174.938 176.600 0.054 0.000 0.899 242 E CA -0.598 55.738 56.400 -0.107 0.000 0.772 242 E CB 2.847 32.530 29.700 -0.029 0.000 1.155 242 E HN 0.523 nan 8.360 nan 0.000 0.408 243 F N 1.965 121.851 119.950 -0.106 0.000 2.612 243 F HA 0.430 4.958 4.527 0.002 0.000 0.332 243 F C -0.341 175.434 175.800 -0.042 0.000 1.167 243 F CA -0.583 57.378 58.000 -0.065 0.000 0.970 243 F CB 0.504 39.462 39.000 -0.069 0.000 1.234 243 F HN 0.374 nan 8.300 nan 0.000 0.453 244 K N 4.381 124.452 120.400 -0.548 0.000 2.258 244 K HA 0.320 4.642 4.320 0.002 0.000 0.264 244 K C 0.047 176.185 176.600 -0.771 0.000 1.007 244 K CA -0.351 55.658 56.287 -0.465 0.000 0.941 244 K CB 0.087 32.409 32.500 -0.297 0.000 0.966 244 K HN 0.800 nan 8.250 nan 0.000 0.480 245 E N 1.301 121.285 120.200 -0.361 0.000 2.502 245 E HA 0.123 4.474 4.350 0.002 0.000 0.261 245 E C 0.075 176.533 176.600 -0.236 0.000 0.974 245 E CA 0.642 56.914 56.400 -0.213 0.000 0.936 245 E CB 0.174 29.839 29.700 -0.059 0.000 0.926 245 E HN 0.733 nan 8.360 nan 0.000 0.459 246 E N 0.501 120.656 120.200 -0.074 0.000 2.429 246 E HA 0.449 4.800 4.350 0.002 0.000 0.280 246 E C -0.584 176.079 176.600 0.104 0.000 1.068 246 E CA -1.157 55.243 56.400 0.000 0.000 0.837 246 E CB 0.533 30.207 29.700 -0.045 0.000 1.357 246 E HN 0.419 nan 8.360 nan 0.000 0.455 247 G N 0.653 109.495 108.800 0.070 0.000 2.544 247 G HA2 0.352 4.313 3.960 0.002 0.000 0.242 247 G HA3 0.352 4.313 3.960 0.002 0.000 0.242 247 G C 0.164 175.116 174.900 0.087 0.000 1.247 247 G CA -0.419 44.723 45.100 0.070 0.000 0.840 247 G HN 0.282 nan 8.290 nan 0.000 0.578 248 V N 0.000 119.955 119.914 0.069 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.334 62.300 0.057 0.000 1.235 248 V CB 0.000 31.847 31.823 0.039 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556