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 2br2_1_X 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 0.000 176.332 176.600 -0.447 0.000 1.382 8 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 8 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 9 R N 3.929 123.996 120.500 -0.720 0.000 2.488 9 R HA 0.149 4.489 4.340 -0.000 0.000 0.317 9 R C -1.726 174.077 176.300 -0.828 0.000 0.941 9 R CA -0.583 54.716 56.100 -1.335 0.000 1.076 9 R CB 0.054 29.997 30.300 -0.594 0.000 0.917 9 R HN 0.372 nan 8.270 nan 0.000 0.407 10 P HA 0.128 nan 4.420 nan 0.000 0.276 10 P C -1.155 175.952 177.300 -0.322 0.000 1.244 10 P CA -0.476 62.337 63.100 -0.479 0.000 0.801 10 P CB 0.808 32.264 31.700 -0.407 0.000 1.006 11 K N 1.015 121.305 120.400 -0.182 0.000 2.368 11 K HA 0.143 4.463 4.320 -0.000 0.000 0.282 11 K C 0.978 177.535 176.600 -0.071 0.000 1.035 11 K CA -0.100 56.124 56.287 -0.106 0.000 0.973 11 K CB 0.089 32.546 32.500 -0.072 0.000 0.957 11 K HN 0.390 nan 8.250 nan 0.000 0.474 12 L N 3.810 125.014 121.223 -0.033 0.000 2.357 12 L HA 0.174 4.514 4.340 -0.000 0.000 0.211 12 L C 0.219 177.096 176.870 0.012 0.000 1.075 12 L CA 0.112 54.956 54.840 0.007 0.000 0.830 12 L CB 0.259 42.346 42.059 0.046 0.000 0.996 12 L HN 0.546 nan 8.230 nan 0.000 0.467 13 I N 0.158 120.731 120.570 0.006 0.000 2.378 13 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 13 I C -0.138 175.977 176.117 -0.003 0.000 0.992 13 I CA -0.090 61.214 61.300 0.007 0.000 1.154 13 I CB 1.657 39.664 38.000 0.012 0.000 1.315 13 I HN -0.092 nan 8.210 nan 0.000 0.448 14 L N 4.700 125.921 121.223 -0.003 0.000 2.469 14 L HA 0.317 4.657 4.340 -0.000 0.000 0.253 14 L C 0.814 177.681 176.870 -0.005 0.000 1.143 14 L CA -0.500 54.336 54.840 -0.008 0.000 0.804 14 L CB 0.426 42.480 42.059 -0.008 0.000 1.214 14 L HN 0.570 nan 8.230 nan 0.000 0.476 15 D N -0.816 119.580 120.400 -0.007 0.000 2.350 15 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 15 D C 1.052 177.350 176.300 -0.002 0.000 0.968 15 D CA 0.849 54.847 54.000 -0.005 0.000 0.894 15 D CB -0.168 40.628 40.800 -0.006 0.000 0.909 15 D HN 0.536 nan 8.370 nan 0.000 0.520 16 D N -0.554 119.845 120.400 -0.002 0.000 2.347 16 D HA 0.032 4.672 4.640 -0.000 0.000 0.213 16 D C 1.616 177.917 176.300 0.002 0.000 0.985 16 D CA 0.783 54.783 54.000 0.000 0.000 0.879 16 D CB 0.183 40.982 40.800 -0.000 0.000 0.919 16 D HN 0.322 nan 8.370 nan 0.000 0.526 17 G N 1.012 109.814 108.800 0.003 0.000 2.176 17 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.232 17 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.232 17 G C 0.196 175.101 174.900 0.008 0.000 0.986 17 G CA -0.032 45.071 45.100 0.006 0.000 0.643 17 G HN 0.356 nan 8.290 nan 0.000 0.522 18 K N 0.485 120.889 120.400 0.007 0.000 2.087 18 K HA 0.619 4.938 4.320 -0.000 0.000 0.255 18 K C 0.975 177.581 176.600 0.010 0.000 0.988 18 K CA -0.806 55.486 56.287 0.009 0.000 0.915 18 K CB 0.986 33.490 32.500 0.007 0.000 1.043 18 K HN 0.201 nan 8.250 nan 0.000 0.457 19 R N -0.096 120.413 120.500 0.015 0.000 2.580 19 R HA 0.049 4.389 4.340 -0.000 0.000 0.267 19 R C 1.548 177.858 176.300 0.017 0.000 1.125 19 R CA 0.030 56.142 56.100 0.019 0.000 1.188 19 R CB 0.235 30.551 30.300 0.027 0.000 1.155 19 R HN 0.805 nan 8.270 nan 0.000 0.586 20 T N -2.014 112.553 114.554 0.021 0.000 2.881 20 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 20 T C 1.023 175.734 174.700 0.019 0.000 1.068 20 T CA 1.536 63.646 62.100 0.017 0.000 1.131 20 T CB -0.269 68.613 68.868 0.024 0.000 0.871 20 T HN 0.706 nan 8.240 nan 0.000 0.479 21 D N 0.476 120.890 120.400 0.024 0.000 2.340 21 D HA 0.302 4.942 4.640 -0.000 0.000 0.217 21 D C 1.571 177.880 176.300 0.016 0.000 1.081 21 D CA 0.372 54.385 54.000 0.022 0.000 0.842 21 D CB -0.537 40.280 40.800 0.028 0.000 0.934 21 D HN 0.578 nan 8.370 nan 0.000 0.511 22 G N 0.207 109.015 108.800 0.013 0.000 2.175 22 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 22 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 22 G C 0.333 175.239 174.900 0.010 0.000 0.982 22 G CA -0.224 44.881 45.100 0.009 0.000 0.641 22 G HN 0.420 nan 8.290 nan 0.000 0.527 23 R N 0.697 121.206 120.500 0.016 0.000 2.539 23 R HA 0.447 4.787 4.340 -0.000 0.000 0.275 23 R C 0.661 176.972 176.300 0.019 0.000 1.077 23 R CA -0.123 55.988 56.100 0.019 0.000 1.097 23 R CB 0.570 30.886 30.300 0.027 0.000 1.018 23 R HN 0.231 nan 8.270 nan 0.000 0.483 24 K N 2.392 122.804 120.400 0.019 0.000 2.168 24 K HA 0.072 4.392 4.320 -0.000 0.000 0.258 24 K C -1.606 175.009 176.600 0.025 0.000 1.010 24 K CA -1.500 54.800 56.287 0.020 0.000 0.929 24 K CB 0.531 33.042 32.500 0.018 0.000 0.998 24 K HN 0.271 nan 8.250 nan 0.000 0.479 25 P HA -0.197 nan 4.420 nan 0.000 0.218 25 P C 0.106 177.424 177.300 0.030 0.000 1.146 25 P CA 1.396 64.512 63.100 0.027 0.000 0.813 25 P CB 0.103 31.818 31.700 0.024 0.000 0.778 26 D N -1.413 119.005 120.400 0.030 0.000 2.427 26 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 26 D C -0.130 176.198 176.300 0.046 0.000 1.157 26 D CA -0.037 53.984 54.000 0.034 0.000 0.828 26 D CB -0.338 40.479 40.800 0.029 0.000 0.974 26 D HN 0.171 nan 8.370 nan 0.000 0.498 27 E N 0.554 120.783 120.200 0.048 0.000 2.171 27 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 27 E C -0.181 176.465 176.600 0.077 0.000 0.916 27 E CA -0.820 55.617 56.400 0.062 0.000 0.774 27 E CB 2.477 32.204 29.700 0.045 0.000 1.128 27 E HN 0.150 nan 8.360 nan 0.000 0.403 28 L N 2.921 124.213 121.223 0.115 0.000 2.436 28 L HA 0.304 4.644 4.340 -0.000 0.000 0.265 28 L C 0.994 177.943 176.870 0.133 0.000 1.168 28 L CA -0.302 54.620 54.840 0.137 0.000 0.815 28 L CB 0.418 42.597 42.059 0.201 0.000 1.109 28 L HN 0.376 nan 8.230 nan 0.000 0.462 29 R N 0.605 121.177 120.500 0.120 0.000 2.801 29 R HA 0.127 4.467 4.340 -0.000 0.000 0.273 29 R C 0.281 176.666 176.300 0.141 0.000 1.080 29 R CA -0.348 55.815 56.100 0.105 0.000 1.197 29 R CB 0.435 30.792 30.300 0.095 0.000 1.109 29 R HN 0.777 nan 8.270 nan 0.000 0.535 30 S N 0.471 116.226 115.700 0.093 0.000 2.572 30 S HA 0.220 4.690 4.470 -0.000 0.000 0.279 30 S C 0.209 174.894 174.600 0.142 0.000 1.341 30 S CA -0.413 57.845 58.200 0.096 0.000 1.043 30 S CB 0.370 63.582 63.200 0.020 0.000 0.887 30 S HN 0.376 nan 8.310 nan 0.000 0.516 31 I N 1.435 122.114 120.570 0.181 0.000 2.509 31 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 31 I C -0.133 175.927 176.117 -0.096 0.000 1.020 31 I CA -0.523 60.806 61.300 0.050 0.000 1.088 31 I CB 2.114 40.141 38.000 0.045 0.000 1.267 31 I HN 0.706 nan 8.210 nan 0.000 0.430 32 K N 6.974 127.222 120.400 -0.254 0.000 2.482 32 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 32 K C -1.783 174.516 176.600 -0.501 0.000 0.936 32 K CA -0.448 55.643 56.287 -0.327 0.000 0.791 32 K CB 1.731 34.117 32.500 -0.189 0.000 1.213 32 K HN 0.543 nan 8.250 nan 0.000 0.428 33 I N 3.735 123.990 120.570 -0.525 0.000 2.533 33 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 33 I C -0.848 175.094 176.117 -0.291 0.000 1.056 33 I CA -0.659 60.369 61.300 -0.453 0.000 1.057 33 I CB 2.148 39.866 38.000 -0.469 0.000 1.240 33 I HN 0.681 nan 8.210 nan 0.000 0.423 34 E N 6.269 126.408 120.200 -0.101 0.000 2.340 34 E HA 0.738 5.088 4.350 -0.000 0.000 0.273 34 E C -1.968 174.661 176.600 0.050 0.000 0.891 34 E CA -0.903 55.519 56.400 0.036 0.000 0.757 34 E CB 2.629 32.472 29.700 0.237 0.000 1.231 34 E HN 0.281 nan 8.360 nan 0.000 0.439 35 L N 1.161 122.418 121.223 0.056 0.000 2.322 35 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 35 L C 0.930 177.822 176.870 0.037 0.000 1.012 35 L CA 0.542 55.406 54.840 0.041 0.000 0.815 35 L CB 1.756 43.833 42.059 0.030 0.000 1.295 35 L HN 0.959 nan 8.230 nan 0.000 0.438 36 G N 1.204 110.017 108.800 0.021 0.000 2.246 36 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 36 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 36 G C 0.588 175.496 174.900 0.013 0.000 1.055 36 G CA 0.463 45.568 45.100 0.009 0.000 0.851 36 G HN 0.540 nan 8.290 nan 0.000 0.500 37 V N -0.659 119.268 119.914 0.021 0.000 3.235 37 V HA 0.362 4.482 4.120 -0.000 0.000 0.259 37 V C 1.291 177.396 176.094 0.019 0.000 1.133 37 V CA 1.190 63.507 62.300 0.027 0.000 1.128 37 V CB 0.001 31.851 31.823 0.045 0.000 0.757 37 V HN 0.417 nan 8.190 nan 0.000 0.469 38 L N 0.303 121.530 121.223 0.008 0.000 2.296 38 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 38 L C 0.950 177.818 176.870 -0.004 0.000 1.023 38 L CA -0.579 54.264 54.840 0.005 0.000 0.812 38 L CB 1.567 43.627 42.059 0.001 0.000 1.223 38 L HN -0.082 nan 8.230 nan 0.000 0.421 39 K N 1.106 121.510 120.400 0.007 0.000 2.062 39 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 39 K C 1.237 177.843 176.600 0.011 0.000 1.051 39 K CA 1.263 57.553 56.287 0.006 0.000 0.941 39 K CB 0.052 32.558 32.500 0.010 0.000 0.719 39 K HN 0.444 nan 8.250 nan 0.000 0.440 40 N N 0.322 119.041 118.700 0.032 0.000 2.370 40 N HA 0.095 4.835 4.740 -0.000 0.000 0.198 40 N C -0.449 175.124 175.510 0.105 0.000 1.156 40 N CA 0.159 53.249 53.050 0.067 0.000 0.839 40 N CB 0.608 39.142 38.487 0.079 0.000 0.989 40 N HN 0.068 nan 8.380 nan 0.000 0.468 41 A N 0.004 122.810 122.820 -0.024 0.000 2.322 41 A HA 0.383 4.703 4.320 -0.000 0.000 0.327 41 A C 0.546 178.006 177.584 -0.208 0.000 1.134 41 A CA -0.599 51.271 52.037 -0.278 0.000 0.831 41 A CB 1.359 20.062 19.000 -0.495 0.000 1.288 41 A HN -0.070 nan 8.150 nan 0.000 0.472 42 D N 0.181 120.416 120.400 -0.276 0.000 2.234 42 D HA 0.173 4.813 4.640 -0.000 0.000 0.205 42 D C 0.795 177.019 176.300 -0.128 0.000 0.962 42 D CA 1.820 55.735 54.000 -0.142 0.000 0.855 42 D CB 0.357 41.093 40.800 -0.107 0.000 0.951 42 D HN 0.714 nan 8.370 nan 0.000 0.500 43 G N -0.625 108.071 108.800 -0.173 0.000 2.720 43 G HA2 0.498 4.458 3.960 -0.000 0.000 0.295 43 G HA3 0.498 4.458 3.960 -0.000 0.000 0.295 43 G C -1.341 173.492 174.900 -0.112 0.000 1.437 43 G CA -0.432 44.605 45.100 -0.105 0.000 0.886 43 G HN 0.051 nan 8.290 nan 0.000 0.509 44 S N -1.113 114.557 115.700 -0.051 0.000 2.537 44 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 44 S C -0.657 173.955 174.600 0.020 0.000 1.148 44 S CA -0.271 57.916 58.200 -0.022 0.000 0.868 44 S CB 1.695 64.878 63.200 -0.028 0.000 1.115 44 S HN 2.355 nan 8.310 nan 0.000 0.461 45 A N 1.565 124.415 122.820 0.049 0.000 2.549 45 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 45 A C -1.316 176.327 177.584 0.099 0.000 1.061 45 A CA -0.806 51.276 52.037 0.075 0.000 0.690 45 A CB 1.064 20.123 19.000 0.099 0.000 1.287 45 A HN 0.874 nan 8.150 nan 0.000 0.402 46 I N 1.305 121.932 120.570 0.095 0.000 2.378 46 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 46 I C -1.064 175.126 176.117 0.123 0.000 0.992 46 I CA -0.295 61.072 61.300 0.111 0.000 1.154 46 I CB 1.536 39.588 38.000 0.086 0.000 1.315 46 I HN 0.658 nan 8.210 nan 0.000 0.448 47 F N 5.392 125.362 119.950 0.034 0.000 2.507 47 F HA 0.454 4.981 4.527 -0.000 0.000 0.325 47 F C -0.376 175.443 175.800 0.031 0.000 1.116 47 F CA -0.356 57.658 58.000 0.023 0.000 0.930 47 F CB 1.422 40.438 39.000 0.027 0.000 1.146 47 F HN 0.410 nan 8.300 nan 0.000 0.447 48 E N 6.844 127.121 120.200 0.129 0.000 2.191 48 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 48 E C -0.956 175.779 176.600 0.224 0.000 0.881 48 E CA -0.764 55.741 56.400 0.175 0.000 0.757 48 E CB 2.303 32.033 29.700 0.051 0.000 1.147 48 E HN 0.514 nan 8.360 nan 0.000 0.414 49 M N 2.690 122.460 119.600 0.284 0.000 2.078 49 M HA 0.272 4.752 4.480 -0.000 0.000 0.320 49 M C 0.733 177.118 176.300 0.141 0.000 0.969 49 M CA -0.065 55.373 55.300 0.231 0.000 0.929 49 M CB 1.233 33.979 32.600 0.244 0.000 1.504 49 M HN 0.899 nan 8.290 nan 0.000 0.419 50 G N 4.060 112.926 108.800 0.111 0.000 2.665 50 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.326 50 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.326 50 G C 0.591 175.536 174.900 0.075 0.000 1.231 50 G CA 0.651 45.799 45.100 0.080 0.000 0.992 50 G HN 0.705 nan 8.290 nan 0.000 0.549 51 N N 1.323 120.065 118.700 0.070 0.000 2.280 51 N HA 0.150 4.890 4.740 -0.000 0.000 0.192 51 N C 0.432 175.988 175.510 0.076 0.000 1.109 51 N CA 0.886 53.976 53.050 0.067 0.000 0.855 51 N CB 0.328 38.849 38.487 0.057 0.000 0.974 51 N HN 0.480 nan 8.380 nan 0.000 0.482 52 T N 1.841 116.448 114.554 0.088 0.000 2.749 52 T HA 0.290 4.640 4.350 -0.000 0.000 0.295 52 T C 0.140 174.912 174.700 0.121 0.000 0.936 52 T CA -0.038 62.118 62.100 0.093 0.000 1.060 52 T CB 0.757 69.678 68.868 0.088 0.000 0.904 52 T HN -0.013 nan 8.240 nan 0.000 0.500 53 K N 1.954 122.421 120.400 0.111 0.000 2.471 53 K HA 0.733 5.053 4.320 -0.000 0.000 0.252 53 K C -0.982 175.688 176.600 0.116 0.000 0.938 53 K CA -0.844 55.519 56.287 0.127 0.000 0.796 53 K CB 2.419 34.984 32.500 0.108 0.000 1.161 53 K HN 0.591 nan 8.250 nan 0.000 0.425 54 A N 3.261 126.166 122.820 0.141 0.000 2.401 54 A HA 0.743 5.062 4.320 -0.000 0.000 0.310 54 A C -1.330 176.332 177.584 0.130 0.000 1.075 54 A CA -0.819 51.288 52.037 0.117 0.000 0.746 54 A CB 1.088 20.154 19.000 0.110 0.000 1.277 54 A HN 0.828 nan 8.150 nan 0.000 0.425 55 I N 1.084 121.720 120.570 0.110 0.000 2.474 55 I HA 0.735 4.905 4.170 -0.000 0.000 0.294 55 I C -0.095 176.091 176.117 0.114 0.000 1.005 55 I CA -0.574 60.793 61.300 0.111 0.000 1.113 55 I CB 1.690 39.751 38.000 0.101 0.000 1.289 55 I HN 0.813 nan 8.210 nan 0.000 0.436 56 A N 5.983 128.869 122.820 0.109 0.000 2.386 56 A HA 0.930 5.250 4.320 -0.000 0.000 0.311 56 A C -1.197 176.437 177.584 0.083 0.000 1.068 56 A CA -0.476 51.628 52.037 0.113 0.000 0.743 56 A CB 1.588 20.647 19.000 0.100 0.000 1.258 56 A HN 0.880 nan 8.150 nan 0.000 0.429 57 A N 1.360 124.246 122.820 0.110 0.000 2.371 57 A HA 0.717 5.037 4.320 -0.000 0.000 0.311 57 A C -1.077 176.494 177.584 -0.021 0.000 1.068 57 A CA -0.470 51.562 52.037 -0.009 0.000 0.744 57 A CB 1.434 20.453 19.000 0.031 0.000 1.239 57 A HN 1.195 nan 8.150 nan 0.000 0.435 58 V N 2.444 122.216 119.914 -0.237 0.000 2.448 58 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 58 V C -1.438 174.413 176.094 -0.406 0.000 1.025 58 V CA -0.327 61.881 62.300 -0.154 0.000 0.859 58 V CB 1.202 32.973 31.823 -0.087 0.000 0.988 58 V HN 0.758 nan 8.190 nan 0.000 0.431 59 Y N 3.067 123.425 120.300 0.098 0.000 2.417 59 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 59 Y C 1.085 176.991 175.900 0.011 0.000 0.961 59 Y CA -0.404 57.731 58.100 0.058 0.000 1.215 59 Y CB 1.306 39.820 38.460 0.089 0.000 1.120 59 Y HN 0.764 nan 8.280 nan 0.000 0.499 60 G N 3.563 112.383 108.800 0.034 0.000 2.744 60 G HA2 0.180 4.140 3.960 -0.000 0.000 0.257 60 G HA3 0.180 4.140 3.960 -0.000 0.000 0.257 60 G C -2.620 172.222 174.900 -0.096 0.000 1.244 60 G CA -1.248 43.812 45.100 -0.067 0.000 0.916 60 G HN 0.327 nan 8.290 nan 0.000 0.564 61 P HA 0.182 nan 4.420 nan 0.000 0.263 61 P C -0.543 176.693 177.300 -0.107 0.000 1.195 61 P CA 0.574 63.513 63.100 -0.267 0.000 0.762 61 P CB 0.355 31.663 31.700 -0.654 0.000 0.799 62 K N 1.134 121.511 120.400 -0.039 0.000 2.546 62 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 62 K C -0.790 175.819 176.600 0.014 0.000 0.937 62 K CA -1.006 55.281 56.287 0.001 0.000 0.833 62 K CB 1.733 34.244 32.500 0.018 0.000 1.378 62 K HN 0.183 nan 8.250 nan 0.000 0.432 63 E N 1.961 122.173 120.200 0.020 0.000 2.534 63 E HA -0.095 4.255 4.350 -0.000 0.000 0.264 63 E C -0.668 175.940 176.600 0.013 0.000 0.981 63 E CA 0.526 56.938 56.400 0.021 0.000 0.948 63 E CB 0.573 30.286 29.700 0.020 0.000 0.934 63 E HN 0.381 nan 8.360 nan 0.000 0.459 64 M N 2.803 122.408 119.600 0.008 0.000 2.209 64 M HA 0.123 4.603 4.480 -0.000 0.000 0.355 64 M C 1.545 177.837 176.300 -0.013 0.000 1.171 64 M CA -0.010 55.287 55.300 -0.005 0.000 1.069 64 M CB 0.880 33.470 32.600 -0.016 0.000 1.622 64 M HN 0.911 nan 8.290 nan 0.000 0.459 65 H N 3.576 122.637 119.070 -0.015 0.000 2.371 65 H HA -0.074 4.482 4.556 -0.000 0.000 0.292 65 H C -1.559 173.761 175.328 -0.014 0.000 1.066 65 H CA 1.907 57.948 56.048 -0.011 0.000 1.153 65 H CB -2.892 26.864 29.762 -0.011 0.000 1.375 65 H HN 0.615 nan 8.280 nan 0.000 0.558 66 P HA 0.373 nan 4.420 nan 0.000 0.295 66 P C 0.350 177.589 177.300 -0.101 0.000 1.354 66 P CA -0.369 62.708 63.100 -0.038 0.000 0.814 66 P CB 1.374 33.044 31.700 -0.050 0.000 0.935 67 R N 2.507 123.005 120.500 -0.004 0.000 2.127 67 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 67 R C 2.110 178.402 176.300 -0.013 0.000 1.134 67 R CA 1.450 57.549 56.100 -0.002 0.000 0.975 67 R CB -0.335 29.987 30.300 0.036 0.000 0.865 67 R HN 0.643 nan 8.270 nan 0.000 0.447 68 H N -0.441 118.635 119.070 0.010 0.000 2.489 68 H HA -0.106 4.450 4.556 -0.000 0.000 0.293 68 H C 1.520 176.853 175.328 0.009 0.000 1.066 68 H CA 1.009 57.062 56.048 0.008 0.000 1.305 68 H CB -0.218 29.548 29.762 0.007 0.000 1.386 68 H HN 0.307 nan 8.280 nan 0.000 0.551 69 L N 1.931 122.858 121.223 -0.493 0.000 2.558 69 L HA 0.044 4.384 4.340 -0.000 0.000 0.225 69 L C 1.136 177.928 176.870 -0.129 0.000 1.128 69 L CA 0.076 54.726 54.840 -0.316 0.000 0.868 69 L CB 0.056 41.893 42.059 -0.371 0.000 1.006 69 L HN 0.254 nan 8.230 nan 0.000 0.454 70 S N -0.218 115.430 115.700 -0.087 0.000 2.681 70 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 70 S C -0.392 174.204 174.600 -0.007 0.000 1.209 70 S CA -0.658 57.522 58.200 -0.032 0.000 0.988 70 S CB 1.411 64.602 63.200 -0.015 0.000 1.006 70 S HN 0.074 nan 8.310 nan 0.000 0.558 71 L N 0.906 122.134 121.223 0.008 0.000 2.362 71 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 71 L C -1.672 175.210 176.870 0.020 0.000 1.002 71 L CA -2.335 52.514 54.840 0.015 0.000 0.818 71 L CB 2.591 44.660 42.059 0.016 0.000 1.298 71 L HN 0.523 nan 8.230 nan 0.000 0.420 72 P HA -0.078 nan 4.420 nan 0.000 0.231 72 P C 0.184 177.494 177.300 0.015 0.000 1.168 72 P CA 0.949 64.060 63.100 0.018 0.000 0.779 72 P CB 0.315 32.024 31.700 0.015 0.000 0.844 73 D N -1.705 118.703 120.400 0.014 0.000 2.449 73 D HA 0.085 4.725 4.640 -0.000 0.000 0.210 73 D C 0.730 177.036 176.300 0.010 0.000 1.094 73 D CA 0.081 54.086 54.000 0.007 0.000 0.846 73 D CB 0.525 41.327 40.800 0.003 0.000 1.003 73 D HN 0.115 nan 8.370 nan 0.000 0.504 74 R N -0.187 120.328 120.500 0.025 0.000 2.799 74 R HA 0.696 5.036 4.340 -0.000 0.000 0.270 74 R C -1.040 175.302 176.300 0.069 0.000 1.010 74 R CA -0.862 55.263 56.100 0.040 0.000 0.916 74 R CB 2.130 32.449 30.300 0.032 0.000 1.228 74 R HN 0.026 nan 8.270 nan 0.000 0.469 75 A N 1.136 124.021 122.820 0.108 0.000 2.302 75 A HA 0.483 4.803 4.320 -0.000 0.000 0.285 75 A C -0.279 177.342 177.584 0.062 0.000 1.105 75 A CA -0.437 51.667 52.037 0.113 0.000 0.816 75 A CB 0.828 19.936 19.000 0.179 0.000 1.067 75 A HN 0.331 nan 8.150 nan 0.000 0.489 76 V N 3.198 123.134 119.914 0.037 0.000 2.407 76 V HA 0.215 4.335 4.120 -0.000 0.000 0.278 76 V C 0.090 176.187 176.094 0.005 0.000 1.037 76 V CA -0.198 62.110 62.300 0.013 0.000 0.900 76 V CB 0.980 32.800 31.823 -0.004 0.000 0.983 76 V HN 0.688 nan 8.190 nan 0.000 0.459 77 L N 6.238 127.460 121.223 -0.001 0.000 2.305 77 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 77 L C 0.199 177.043 176.870 -0.044 0.000 1.085 77 L CA -0.333 54.496 54.840 -0.018 0.000 0.813 77 L CB 0.937 42.989 42.059 -0.012 0.000 1.157 77 L HN 0.578 nan 8.230 nan 0.000 0.436 78 R N 2.603 123.058 120.500 -0.076 0.000 2.360 78 R HA 0.602 4.942 4.340 -0.000 0.000 0.318 78 R C -1.191 174.980 176.300 -0.215 0.000 0.950 78 R CA -0.429 55.593 56.100 -0.129 0.000 0.837 78 R CB 2.110 32.330 30.300 -0.134 0.000 1.165 78 R HN 0.307 nan 8.270 nan 0.000 0.458 79 V N 3.197 123.001 119.914 -0.183 0.000 2.604 79 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 79 V C -0.304 175.689 176.094 -0.168 0.000 1.043 79 V CA -0.873 61.319 62.300 -0.180 0.000 0.888 79 V CB 2.038 33.816 31.823 -0.076 0.000 0.995 79 V HN 0.624 nan 8.190 nan 0.000 0.429 80 R N 2.899 123.292 120.500 -0.178 0.000 2.451 80 R HA 0.419 4.759 4.340 -0.000 0.000 0.307 80 R C -1.961 174.403 176.300 0.105 0.000 0.965 80 R CA -0.611 55.463 56.100 -0.044 0.000 0.865 80 R CB 1.463 31.724 30.300 -0.066 0.000 1.174 80 R HN 0.773 nan 8.270 nan 0.000 0.455 81 Y N 4.946 125.262 120.300 0.027 0.000 2.335 81 Y HA 0.344 4.894 4.550 -0.000 0.000 0.339 81 Y C -1.229 174.742 175.900 0.119 0.000 0.987 81 Y CA -0.312 57.819 58.100 0.053 0.000 1.140 81 Y CB 0.601 39.069 38.460 0.012 0.000 1.173 81 Y HN 0.551 nan 8.280 nan 0.000 0.486 82 H N 7.662 126.428 119.070 -0.506 0.000 2.865 82 H HA 0.425 4.981 4.556 -0.000 0.000 0.362 82 H C -1.510 173.545 175.328 -0.455 0.000 1.114 82 H CA -0.933 54.886 56.048 -0.381 0.000 1.208 82 H CB 1.586 31.262 29.762 -0.144 0.000 1.727 82 H HN 0.767 nan 8.280 nan 0.000 0.534 83 M N 3.881 122.882 119.600 -0.999 0.000 2.180 83 M HA 0.162 4.642 4.480 -0.000 0.000 0.350 83 M C 0.481 176.307 176.300 -0.790 0.000 1.125 83 M CA -0.949 53.929 55.300 -0.704 0.000 1.031 83 M CB 1.529 33.851 32.600 -0.464 0.000 1.623 83 M HN 0.636 nan 8.290 nan 0.000 0.451 84 T N -0.109 114.139 114.554 -0.510 0.000 2.926 84 T HA 0.189 4.539 4.350 -0.000 0.000 0.307 84 T C -2.060 172.277 174.700 -0.604 0.000 1.059 84 T CA -1.244 60.502 62.100 -0.589 0.000 1.122 84 T CB 0.386 68.725 68.868 -0.882 0.000 0.972 84 T HN 0.397 nan 8.240 nan 0.000 0.545 85 P HA -0.020 nan 4.420 nan 0.000 0.221 85 P C 0.640 177.825 177.300 -0.192 0.000 1.145 85 P CA 0.775 63.704 63.100 -0.285 0.000 0.795 85 P CB -0.210 31.400 31.700 -0.149 0.000 0.775 86 F N -2.355 117.586 119.950 -0.014 0.000 2.639 86 F HA 0.378 4.905 4.527 -0.000 0.000 0.300 86 F C 1.386 177.180 175.800 -0.011 0.000 1.109 86 F CA -0.467 57.529 58.000 -0.007 0.000 1.335 86 F CB -1.505 37.496 39.000 0.002 0.000 1.014 86 F HN -0.167 nan 8.300 nan 0.000 0.537 87 S N -1.021 114.691 115.700 0.020 0.000 2.496 87 S HA 0.103 4.573 4.470 -0.000 0.000 0.224 87 S C 0.843 175.470 174.600 0.044 0.000 0.996 87 S CA 0.558 58.786 58.200 0.047 0.000 0.927 87 S CB -0.925 62.232 63.200 -0.072 0.000 0.774 87 S HN 0.461 nan 8.310 nan 0.000 0.524 88 T N -1.663 112.909 114.554 0.029 0.000 2.910 88 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 88 T C 0.002 174.727 174.700 0.042 0.000 1.050 88 T CA -0.712 61.404 62.100 0.026 0.000 1.011 88 T CB 1.162 70.029 68.868 -0.002 0.000 1.195 88 T HN -0.143 nan 8.240 nan 0.000 0.540 89 D N 0.412 120.833 120.400 0.035 0.000 2.117 89 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 89 D C 0.384 176.705 176.300 0.034 0.000 0.982 89 D CA 1.242 55.265 54.000 0.038 0.000 0.828 89 D CB 0.331 41.153 40.800 0.036 0.000 0.967 89 D HN 0.593 nan 8.370 nan 0.000 0.464 90 E N 1.054 121.268 120.200 0.023 0.000 2.216 90 E HA 0.208 4.558 4.350 -0.000 0.000 0.279 90 E C 0.003 176.610 176.600 0.013 0.000 0.997 90 E CA -0.568 55.843 56.400 0.018 0.000 0.817 90 E CB 1.946 31.653 29.700 0.011 0.000 1.096 90 E HN -0.043 nan 8.360 nan 0.000 0.393 91 R N 3.223 123.733 120.500 0.018 0.000 2.480 91 R HA -0.019 4.321 4.340 -0.000 0.000 0.303 91 R C -0.265 176.026 176.300 -0.015 0.000 0.985 91 R CA 0.297 56.404 56.100 0.011 0.000 1.051 91 R CB 0.336 30.651 30.300 0.025 0.000 0.935 91 R HN 0.318 nan 8.270 nan 0.000 0.410 92 K N 3.418 123.791 120.400 -0.046 0.000 2.249 92 K HA 0.023 4.343 4.320 -0.000 0.000 0.280 92 K C 0.113 176.681 176.600 -0.054 0.000 1.033 92 K CA -0.581 55.667 56.287 -0.064 0.000 0.946 92 K CB 0.605 33.034 32.500 -0.118 0.000 1.005 92 K HN 0.524 nan 8.250 nan 0.000 0.469 93 N N 4.317 122.997 118.700 -0.032 0.000 2.447 93 N HA -0.017 4.723 4.740 -0.000 0.000 0.263 93 N C -1.470 174.038 175.510 -0.004 0.000 1.226 93 N CA -1.172 51.871 53.050 -0.012 0.000 0.906 93 N CB 0.866 39.352 38.487 -0.001 0.000 1.060 93 N HN 0.343 nan 8.380 nan 0.000 0.468 94 P HA -0.055 nan 4.420 nan 0.000 0.222 94 P C -0.032 177.375 177.300 0.178 0.000 1.147 94 P CA 0.473 63.651 63.100 0.130 0.000 0.790 94 P CB 0.046 31.802 31.700 0.094 0.000 0.780 95 A N 1.858 124.724 122.820 0.077 0.000 2.540 95 A HA 0.262 4.582 4.320 -0.000 0.000 0.239 95 A C -2.080 175.550 177.584 0.075 0.000 1.061 95 A CA -0.754 51.319 52.037 0.059 0.000 0.758 95 A CB -1.150 17.868 19.000 0.031 0.000 0.991 95 A HN 0.110 nan 8.150 nan 0.000 0.502 96 P HA 0.201 nan 4.420 nan 0.000 0.271 96 P C -0.058 177.275 177.300 0.056 0.000 1.220 96 P CA -0.048 63.108 63.100 0.092 0.000 0.768 96 P CB 0.919 32.670 31.700 0.085 0.000 0.848 97 S N 2.860 118.590 115.700 0.050 0.000 2.652 97 S HA 0.328 4.798 4.470 -0.000 0.000 0.270 97 S C 1.259 175.880 174.600 0.036 0.000 1.243 97 S CA -0.758 57.461 58.200 0.032 0.000 0.999 97 S CB 1.211 64.424 63.200 0.020 0.000 0.973 97 S HN 0.300 nan 8.310 nan 0.000 0.544 98 R N 0.481 120.994 120.500 0.021 0.000 2.117 98 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 98 R C 2.507 178.818 176.300 0.017 0.000 1.143 98 R CA 1.581 57.690 56.100 0.015 0.000 0.968 98 R CB -0.448 29.855 30.300 0.004 0.000 0.863 98 R HN 0.696 nan 8.270 nan 0.000 0.444 99 R N 1.503 122.014 120.500 0.020 0.000 2.083 99 R HA -0.179 4.160 4.340 -0.000 0.000 0.237 99 R C 1.793 178.128 176.300 0.058 0.000 1.137 99 R CA 1.796 57.910 56.100 0.022 0.000 0.951 99 R CB -0.032 30.283 30.300 0.024 0.000 0.851 99 R HN 0.335 nan 8.270 nan 0.000 0.434 100 E N 0.036 120.303 120.200 0.112 0.000 2.106 100 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 100 E C 2.049 178.739 176.600 0.150 0.000 0.984 100 E CA 1.300 57.831 56.400 0.218 0.000 0.806 100 E CB -0.052 29.757 29.700 0.182 0.000 0.750 100 E HN 0.409 nan 8.360 nan 0.000 0.458 101 I N 1.107 121.724 120.570 0.079 0.000 2.179 101 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 101 I C 2.676 178.802 176.117 0.016 0.000 1.088 101 I CA 1.163 62.491 61.300 0.046 0.000 1.357 101 I CB -0.216 37.802 38.000 0.030 0.000 1.051 101 I HN 0.140 nan 8.210 nan 0.000 0.409 102 E N 1.458 121.657 120.200 -0.002 0.000 2.031 102 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 102 E C 2.372 178.932 176.600 -0.067 0.000 0.994 102 E CA 1.366 57.748 56.400 -0.031 0.000 0.800 102 E CB -0.076 29.602 29.700 -0.037 0.000 0.752 102 E HN 0.445 nan 8.360 nan 0.000 0.447 103 L N 0.636 121.794 121.223 -0.108 0.000 2.131 103 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 103 L C 2.689 179.438 176.870 -0.201 0.000 1.092 103 L CA 0.848 55.534 54.840 -0.257 0.000 0.759 103 L CB -0.293 41.422 42.059 -0.575 0.000 0.903 103 L HN 0.128 nan 8.230 nan 0.000 0.435 104 S N -0.381 115.288 115.700 -0.051 0.000 2.368 104 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 104 S C 2.010 176.594 174.600 -0.027 0.000 1.030 104 S CA 1.254 59.462 58.200 0.013 0.000 0.999 104 S CB -0.116 63.121 63.200 0.063 0.000 0.844 104 S HN 0.324 nan 8.310 nan 0.000 0.459 105 K N 1.165 121.545 120.400 -0.033 0.000 2.001 105 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 105 K C 2.030 178.604 176.600 -0.043 0.000 1.048 105 K CA 1.282 57.550 56.287 -0.032 0.000 0.932 105 K CB -0.403 32.081 32.500 -0.026 0.000 0.715 105 K HN 0.194 nan 8.250 nan 0.000 0.437 106 V N 1.888 121.764 119.914 -0.063 0.000 2.332 106 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 106 V C 2.371 178.424 176.094 -0.068 0.000 1.055 106 V CA 1.785 64.045 62.300 -0.067 0.000 1.038 106 V CB -0.310 31.458 31.823 -0.091 0.000 0.651 106 V HN 0.311 nan 8.190 nan 0.000 0.450 107 I N -0.680 119.836 120.570 -0.090 0.000 2.252 107 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 107 I C 2.733 178.827 176.117 -0.038 0.000 1.102 107 I CA 1.577 62.834 61.300 -0.072 0.000 1.385 107 I CB -0.452 37.501 38.000 -0.080 0.000 1.064 107 I HN 0.201 nan 8.210 nan 0.000 0.414 108 R N 1.194 121.674 120.500 -0.034 0.000 2.096 108 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 108 R C 2.128 178.418 176.300 -0.018 0.000 1.139 108 R CA 1.924 58.008 56.100 -0.025 0.000 0.952 108 R CB -0.173 30.111 30.300 -0.028 0.000 0.854 108 R HN 0.416 nan 8.270 nan 0.000 0.436 109 E N -0.337 119.852 120.200 -0.019 0.000 2.110 109 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 109 E C 1.939 178.535 176.600 -0.006 0.000 0.988 109 E CA 0.997 57.391 56.400 -0.011 0.000 0.804 109 E CB -0.087 29.606 29.700 -0.012 0.000 0.745 109 E HN 0.465 nan 8.360 nan 0.000 0.458 110 A N 1.345 124.158 122.820 -0.011 0.000 1.877 110 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 110 A C 2.199 179.783 177.584 0.001 0.000 1.186 110 A CA 1.128 53.161 52.037 -0.006 0.000 0.620 110 A CB -0.635 18.354 19.000 -0.018 0.000 0.822 110 A HN 0.134 nan 8.150 nan 0.000 0.443 111 L N -0.776 120.446 121.223 -0.001 0.000 2.141 111 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 111 L C 2.506 179.385 176.870 0.015 0.000 1.094 111 L CA 1.280 56.124 54.840 0.008 0.000 0.763 111 L CB -0.547 41.515 42.059 0.005 0.000 0.908 111 L HN 0.464 nan 8.230 nan 0.000 0.437 112 E N -0.066 120.140 120.200 0.011 0.000 2.204 112 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 112 E C 2.226 178.837 176.600 0.018 0.000 0.990 112 E CA 1.446 57.855 56.400 0.016 0.000 0.821 112 E CB -0.024 29.682 29.700 0.009 0.000 0.750 112 E HN 0.538 nan 8.360 nan 0.000 0.477 113 S N -0.039 115.670 115.700 0.014 0.000 2.489 113 S HA 0.087 4.557 4.470 -0.000 0.000 0.228 113 S C 1.832 176.443 174.600 0.019 0.000 0.995 113 S CA 0.598 58.807 58.200 0.015 0.000 0.934 113 S CB 0.416 63.623 63.200 0.013 0.000 0.771 113 S HN 0.246 nan 8.310 nan 0.000 0.522 114 A N 1.031 123.866 122.820 0.024 0.000 1.984 114 A HA 0.545 4.865 4.320 -0.000 0.000 0.203 114 A C 0.801 178.411 177.584 0.043 0.000 1.292 114 A CA 0.110 52.166 52.037 0.032 0.000 0.782 114 A CB -0.150 18.870 19.000 0.033 0.000 0.924 114 A HN 0.349 nan 8.150 nan 0.000 0.475 115 V N 2.020 121.963 119.914 0.049 0.000 2.555 115 V HA 0.116 4.235 4.120 -0.000 0.000 0.286 115 V C 0.274 176.415 176.094 0.079 0.000 1.044 115 V CA -0.025 62.318 62.300 0.072 0.000 1.026 115 V CB 0.987 32.855 31.823 0.074 0.000 0.981 115 V HN 0.426 nan 8.190 nan 0.000 0.480 116 L N 6.209 127.490 121.223 0.096 0.000 2.376 116 L HA 0.053 4.393 4.340 -0.000 0.000 0.250 116 L C 1.491 178.409 176.870 0.081 0.000 1.335 116 L CA -0.169 54.708 54.840 0.061 0.000 1.214 116 L CB 0.044 42.118 42.059 0.026 0.000 1.395 116 L HN 0.807 nan 8.230 nan 0.000 0.424 117 V N -1.826 118.145 119.914 0.095 0.000 2.720 117 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 117 V C 1.883 178.016 176.094 0.065 0.000 1.082 117 V CA 1.259 63.642 62.300 0.139 0.000 1.101 117 V CB -0.460 31.422 31.823 0.098 0.000 0.693 117 V HN 0.557 nan 8.190 nan 0.000 0.479 118 E N 0.905 121.097 120.200 -0.014 0.000 2.204 118 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 118 E C 1.821 178.328 176.600 -0.155 0.000 0.990 118 E CA 0.976 57.342 56.400 -0.057 0.000 0.821 118 E CB -0.493 29.175 29.700 -0.052 0.000 0.750 118 E HN 0.488 nan 8.360 nan 0.000 0.477 119 L N -0.746 120.279 121.223 -0.330 0.000 2.265 119 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 119 L C 0.295 176.674 176.870 -0.819 0.000 1.117 119 L CA 1.352 55.769 54.840 -0.705 0.000 0.782 119 L CB -0.201 41.174 42.059 -1.141 0.000 0.914 119 L HN 0.089 nan 8.230 nan 0.000 0.441 120 F N -0.810 119.145 119.950 0.009 0.000 2.523 120 F HA 0.374 4.901 4.527 -0.000 0.000 0.322 120 F C -2.155 173.650 175.800 0.009 0.000 1.361 120 F CA -2.372 55.634 58.000 0.010 0.000 1.151 120 F CB 0.039 39.047 39.000 0.013 0.000 1.391 120 F HN -0.154 nan 8.300 nan 0.000 0.566 121 P HA 0.113 nan 4.420 nan 0.000 0.269 121 P C 0.318 177.666 177.300 0.080 0.000 1.215 121 P CA 0.018 63.160 63.100 0.070 0.000 0.780 121 P CB 0.574 32.294 31.700 0.033 0.000 0.898 122 R N -2.250 118.285 120.500 0.058 0.000 3.953 122 R HA -0.124 4.216 4.340 -0.000 0.000 0.340 122 R C 0.349 176.678 176.300 0.048 0.000 1.195 122 R CA 1.467 57.594 56.100 0.044 0.000 0.929 122 R CB -3.185 27.139 30.300 0.039 0.000 1.402 122 R HN 0.753 nan 8.270 nan 0.000 0.540 123 T N -3.272 111.323 114.554 0.068 0.000 2.942 123 T HA 0.864 5.214 4.350 -0.000 0.000 0.289 123 T C -0.061 174.660 174.700 0.035 0.000 1.044 123 T CA -0.233 61.899 62.100 0.054 0.000 1.023 123 T CB 2.882 71.792 68.868 0.070 0.000 1.123 123 T HN 0.328 nan 8.240 nan 0.000 0.512 124 A N 1.345 124.175 122.820 0.016 0.000 2.350 124 A HA 0.787 5.107 4.320 -0.000 0.000 0.324 124 A C -0.556 177.028 177.584 -0.000 0.000 1.118 124 A CA -1.061 50.981 52.037 0.009 0.000 0.783 124 A CB 0.612 19.616 19.000 0.007 0.000 1.236 124 A HN 0.883 nan 8.150 nan 0.000 0.457 125 I N 2.280 122.847 120.570 -0.005 0.000 2.355 125 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 125 I C -1.050 175.075 176.117 0.012 0.000 0.999 125 I CA -0.570 60.725 61.300 -0.008 0.000 1.163 125 I CB 1.721 39.698 38.000 -0.038 0.000 1.316 125 I HN 0.492 nan 8.210 nan 0.000 0.454 126 D N 6.655 127.104 120.400 0.082 0.000 2.274 126 D HA 0.334 4.974 4.640 -0.000 0.000 0.239 126 D C -0.462 175.902 176.300 0.107 0.000 1.104 126 D CA -0.112 53.932 54.000 0.073 0.000 0.840 126 D CB 2.363 43.352 40.800 0.314 0.000 1.100 126 D HN 0.041 nan 8.370 nan 0.000 0.477 127 V N 3.682 123.530 119.914 -0.110 0.000 2.350 127 V HA 0.363 4.483 4.120 -0.000 0.000 0.285 127 V C -0.564 175.442 176.094 -0.146 0.000 1.014 127 V CA -0.735 61.550 62.300 -0.025 0.000 0.831 127 V CB 0.386 32.193 31.823 -0.027 0.000 1.000 127 V HN 0.308 nan 8.190 nan 0.000 0.433 128 F N 2.181 122.204 119.950 0.122 0.000 2.444 128 F HA 0.640 5.167 4.527 -0.000 0.000 0.342 128 F C 0.632 176.487 175.800 0.092 0.000 1.121 128 F CA -0.344 57.723 58.000 0.112 0.000 0.997 128 F CB 2.190 41.278 39.000 0.146 0.000 1.130 128 F HN 0.291 nan 8.300 nan 0.000 0.454 129 T N 3.390 118.081 114.554 0.228 0.000 2.848 129 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 129 T C -0.990 173.772 174.700 0.103 0.000 0.995 129 T CA -0.668 61.523 62.100 0.153 0.000 0.970 129 T CB 1.067 70.023 68.868 0.148 0.000 0.976 129 T HN 0.365 nan 8.240 nan 0.000 0.441 130 E N 2.922 123.167 120.200 0.076 0.000 2.241 130 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 130 E C -0.906 175.683 176.600 -0.018 0.000 0.882 130 E CA -0.736 55.682 56.400 0.030 0.000 0.769 130 E CB 2.182 31.932 29.700 0.084 0.000 1.185 130 E HN 0.426 nan 8.360 nan 0.000 0.415 131 I N 3.854 124.347 120.570 -0.128 0.000 2.379 131 I HA 0.025 4.195 4.170 -0.000 0.000 0.290 131 I C 1.446 177.532 176.117 -0.052 0.000 1.063 131 I CA 0.351 61.596 61.300 -0.091 0.000 1.351 131 I CB 0.445 38.350 38.000 -0.159 0.000 1.410 131 I HN 0.512 nan 8.210 nan 0.000 0.505 132 L N 5.173 126.421 121.223 0.042 0.000 2.202 132 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 132 L C 0.371 177.327 176.870 0.143 0.000 1.083 132 L CA 0.539 55.455 54.840 0.126 0.000 0.790 132 L CB -0.259 41.896 42.059 0.159 0.000 0.942 132 L HN 0.561 nan 8.230 nan 0.000 0.452 133 Q N -0.508 119.349 119.800 0.094 0.000 2.315 133 Q HA 0.667 5.007 4.340 -0.000 0.000 0.273 133 Q C -1.207 174.826 176.000 0.056 0.000 1.053 133 Q CA -0.463 55.391 55.803 0.083 0.000 0.817 133 Q CB 2.843 31.634 28.738 0.088 0.000 1.326 133 Q HN 0.129 nan 8.270 nan 0.000 0.423 134 A N 1.435 124.280 122.820 0.041 0.000 2.318 134 A HA 0.574 4.894 4.320 -0.000 0.000 0.324 134 A C -0.817 176.792 177.584 0.042 0.000 1.170 134 A CA -0.313 51.745 52.037 0.035 0.000 0.810 134 A CB 0.773 19.782 19.000 0.014 0.000 1.198 134 A HN 0.681 nan 8.150 nan 0.000 0.484 135 D N 1.186 121.614 120.400 0.047 0.000 3.100 135 D HA 0.477 5.117 4.640 -0.000 0.000 0.350 135 D C 0.006 176.331 176.300 0.043 0.000 1.310 135 D CA 0.961 54.989 54.000 0.046 0.000 0.741 135 D CB 0.224 41.056 40.800 0.053 0.000 1.248 135 D HN 1.520 nan 8.370 nan 0.000 0.527 136 A N -0.760 122.080 122.820 0.034 0.000 2.436 136 A HA 0.319 4.639 4.320 -0.000 0.000 0.686 136 A C 1.321 178.921 177.584 0.027 0.000 0.139 136 A CA 0.814 52.866 52.037 0.025 0.000 0.026 136 A CB -1.288 17.724 19.000 0.019 0.000 3.974 136 A HN 1.452 nan 8.150 nan 0.000 0.548 137 G N 0.122 108.928 108.800 0.011 0.000 2.143 137 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.249 137 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.249 137 G C 1.269 176.175 174.900 0.009 0.000 0.981 137 G CA 1.346 46.444 45.100 -0.003 0.000 0.665 137 G HN 2.262 nan 8.290 nan 0.000 0.528 138 S N 0.533 116.263 115.700 0.050 0.000 2.370 138 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 138 S C 2.324 177.014 174.600 0.150 0.000 1.033 138 S CA 1.739 60.011 58.200 0.121 0.000 1.011 138 S CB -0.332 62.980 63.200 0.187 0.000 0.852 138 S HN 0.980 nan 8.310 nan 0.000 0.457 139 R N 1.674 122.190 120.500 0.026 0.000 2.127 139 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 139 R C 1.989 178.226 176.300 -0.106 0.000 1.134 139 R CA 1.412 57.414 56.100 -0.163 0.000 0.975 139 R CB -0.734 29.373 30.300 -0.321 0.000 0.865 139 R HN 0.369 nan 8.270 nan 0.000 0.447 140 L N 0.843 122.009 121.223 -0.096 0.000 2.095 140 L HA -0.038 4.302 4.340 -0.000 0.000 0.204 140 L C 2.577 179.330 176.870 -0.196 0.000 1.080 140 L CA 0.468 55.228 54.840 -0.134 0.000 0.759 140 L CB -0.289 41.693 42.059 -0.130 0.000 0.914 140 L HN -0.027 nan 8.230 nan 0.000 0.439 141 V N -0.527 119.286 119.914 -0.168 0.000 2.332 141 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 141 V C 2.785 178.796 176.094 -0.138 0.000 1.055 141 V CA 2.103 64.255 62.300 -0.246 0.000 1.038 141 V CB -0.553 31.250 31.823 -0.034 0.000 0.651 141 V HN 0.560 nan 8.190 nan 0.000 0.450 142 S N 0.037 115.745 115.700 0.013 0.000 2.356 142 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 142 S C 2.003 176.620 174.600 0.027 0.000 1.032 142 S CA 2.004 60.261 58.200 0.094 0.000 1.005 142 S CB -0.393 62.985 63.200 0.298 0.000 0.867 142 S HN 0.415 nan 8.310 nan 0.000 0.449 143 L N 1.352 122.555 121.223 -0.032 0.000 2.017 143 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 143 L C 2.438 179.265 176.870 -0.072 0.000 1.073 143 L CA 2.065 56.875 54.840 -0.050 0.000 0.745 143 L CB -0.748 41.265 42.059 -0.077 0.000 0.894 143 L HN 0.412 nan 8.230 nan 0.000 0.432 144 M N -1.060 118.434 119.600 -0.175 0.000 2.132 144 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 144 M C 2.318 178.592 176.300 -0.043 0.000 1.065 144 M CA 1.651 56.828 55.300 -0.204 0.000 1.122 144 M CB -0.614 31.619 32.600 -0.612 0.000 1.365 144 M HN 0.442 nan 8.290 nan 0.000 0.411 145 A N 0.729 123.537 122.820 -0.019 0.000 1.892 145 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 145 A C 2.388 180.025 177.584 0.088 0.000 1.188 145 A CA 2.235 54.349 52.037 0.127 0.000 0.631 145 A CB -1.074 18.010 19.000 0.141 0.000 0.822 145 A HN 0.510 nan 8.150 nan 0.000 0.447 146 A N -0.871 121.982 122.820 0.055 0.000 1.865 146 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 146 A C 2.508 180.116 177.584 0.041 0.000 1.191 146 A CA 2.446 54.512 52.037 0.048 0.000 0.623 146 A CB -1.249 17.773 19.000 0.037 0.000 0.826 146 A HN 0.628 nan 8.150 nan 0.000 0.444 147 S N -0.573 115.149 115.700 0.036 0.000 2.365 147 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 147 S C 1.912 176.546 174.600 0.057 0.000 1.039 147 S CA 1.805 60.031 58.200 0.044 0.000 1.033 147 S CB -0.516 62.710 63.200 0.045 0.000 0.887 147 S HN 0.454 nan 8.310 nan 0.000 0.447 148 L N 0.831 122.099 121.223 0.077 0.000 2.109 148 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 148 L C 2.861 179.763 176.870 0.053 0.000 1.086 148 L CA 1.027 55.914 54.840 0.079 0.000 0.760 148 L CB -0.583 41.548 42.059 0.121 0.000 0.910 148 L HN 0.386 nan 8.230 nan 0.000 0.437 149 A N 0.128 122.978 122.820 0.049 0.000 1.933 149 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 149 A C 2.259 179.844 177.584 0.001 0.000 1.175 149 A CA 1.366 53.415 52.037 0.020 0.000 0.628 149 A CB -0.632 18.379 19.000 0.019 0.000 0.814 149 A HN 0.341 nan 8.150 nan 0.000 0.444 150 L N -0.788 120.443 121.223 0.012 0.000 2.046 150 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 150 L C 3.109 179.987 176.870 0.013 0.000 1.077 150 L CA 1.115 55.959 54.840 0.006 0.000 0.747 150 L CB -0.525 41.546 42.059 0.020 0.000 0.896 150 L HN 0.422 nan 8.230 nan 0.000 0.432 151 A N -0.160 122.676 122.820 0.026 0.000 1.902 151 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 151 A C 1.978 179.572 177.584 0.016 0.000 1.181 151 A CA 2.189 54.243 52.037 0.028 0.000 0.623 151 A CB -0.739 18.282 19.000 0.034 0.000 0.818 151 A HN 0.445 nan 8.150 nan 0.000 0.443 152 D N -0.235 120.172 120.400 0.011 0.000 2.149 152 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 152 D C 1.822 178.115 176.300 -0.012 0.000 0.990 152 D CA 1.457 55.457 54.000 0.001 0.000 0.839 152 D CB -0.159 40.641 40.800 -0.000 0.000 0.948 152 D HN 0.363 nan 8.370 nan 0.000 0.460 153 A N -0.826 121.980 122.820 -0.023 0.000 2.206 153 A HA 0.368 4.688 4.320 -0.000 0.000 0.211 153 A C 1.830 179.401 177.584 -0.023 0.000 1.158 153 A CA 1.080 53.094 52.037 -0.038 0.000 0.761 153 A CB -0.585 18.377 19.000 -0.064 0.000 0.801 153 A HN 0.465 nan 8.150 nan 0.000 0.473 154 G N -0.836 107.964 108.800 -0.001 0.000 2.176 154 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 154 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 154 G C 0.022 174.946 174.900 0.039 0.000 1.024 154 G CA 0.293 45.405 45.100 0.020 0.000 0.755 154 G HN 0.476 nan 8.290 nan 0.000 0.507 155 I N 1.701 122.287 120.570 0.027 0.000 2.352 155 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 155 I C -1.689 174.498 176.117 0.116 0.000 1.036 155 I CA -2.202 59.134 61.300 0.060 0.000 1.336 155 I CB 1.142 39.136 38.000 -0.011 0.000 1.407 155 I HN -0.106 nan 8.210 nan 0.000 0.497 156 P HA 0.211 nan 4.420 nan 0.000 0.267 156 P C -0.814 176.555 177.300 0.115 0.000 1.205 156 P CA 0.190 63.371 63.100 0.135 0.000 0.765 156 P CB 0.531 32.312 31.700 0.135 0.000 0.828 157 M N 1.827 121.475 119.600 0.081 0.000 2.631 157 M HA 0.404 4.884 4.480 -0.000 0.000 0.288 157 M C 1.356 177.690 176.300 0.056 0.000 1.260 157 M CA -0.817 54.525 55.300 0.069 0.000 0.842 157 M CB 2.527 35.167 32.600 0.067 0.000 1.743 157 M HN 0.152 nan 8.290 nan 0.000 0.461 158 R N 0.284 120.812 120.500 0.047 0.000 2.092 158 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 158 R C -0.148 176.182 176.300 0.050 0.000 1.119 158 R CA 1.198 57.321 56.100 0.039 0.000 0.970 158 R CB 0.044 30.361 30.300 0.027 0.000 0.864 158 R HN 0.612 nan 8.270 nan 0.000 0.440 159 D N -2.451 117.987 120.400 0.063 0.000 2.755 159 D HA 0.189 4.829 4.640 -0.000 0.000 0.277 159 D C -1.183 175.187 176.300 0.116 0.000 1.261 159 D CA -0.561 53.498 54.000 0.098 0.000 0.759 159 D CB 0.629 41.469 40.800 0.068 0.000 1.279 159 D HN -0.185 nan 8.370 nan 0.000 0.420 160 L N 0.732 122.076 121.223 0.202 0.000 2.472 160 L HA 0.455 4.795 4.340 -0.000 0.000 0.260 160 L C 0.305 177.267 176.870 0.153 0.000 1.209 160 L CA -0.507 54.451 54.840 0.196 0.000 0.817 160 L CB 0.355 42.566 42.059 0.253 0.000 1.106 160 L HN 0.339 nan 8.230 nan 0.000 0.479 161 I N 0.977 121.612 120.570 0.108 0.000 2.378 161 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 161 I C -0.174 175.977 176.117 0.057 0.000 0.992 161 I CA -0.279 61.050 61.300 0.049 0.000 1.154 161 I CB 1.798 39.806 38.000 0.014 0.000 1.315 161 I HN 0.593 nan 8.210 nan 0.000 0.448 162 A N 4.474 127.315 122.820 0.034 0.000 2.365 162 A HA 0.953 5.273 4.320 -0.000 0.000 0.318 162 A C -0.352 177.218 177.584 -0.025 0.000 1.091 162 A CA -0.550 51.505 52.037 0.030 0.000 0.763 162 A CB 1.701 20.767 19.000 0.111 0.000 1.248 162 A HN 0.819 nan 8.150 nan 0.000 0.442 163 G N -0.310 108.455 108.800 -0.058 0.000 2.696 163 G HA2 0.733 4.693 3.960 -0.000 0.000 0.295 163 G HA3 0.733 4.693 3.960 -0.000 0.000 0.295 163 G C -1.131 173.733 174.900 -0.060 0.000 1.398 163 G CA -0.051 45.010 45.100 -0.065 0.000 0.920 163 G HN 1.772 nan 8.290 nan 0.000 0.492 164 V N -1.620 118.265 119.914 -0.048 0.000 3.049 164 V HA 0.907 5.027 4.120 -0.000 0.000 0.309 164 V C 0.154 176.212 176.094 -0.061 0.000 1.148 164 V CA -1.156 61.122 62.300 -0.037 0.000 0.990 164 V CB 1.332 33.152 31.823 -0.005 0.000 1.039 164 V HN 1.622 nan 8.190 nan 0.000 0.430 165 A N 2.004 124.793 122.820 -0.053 0.000 2.289 165 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 165 A C -0.333 177.226 177.584 -0.042 0.000 1.208 165 A CA -0.483 51.514 52.037 -0.068 0.000 0.845 165 A CB 1.142 20.108 19.000 -0.056 0.000 1.125 165 A HN 1.369 nan 8.150 nan 0.000 0.517 166 V N 2.173 122.053 119.914 -0.055 0.000 2.994 166 V HA 0.938 5.058 4.120 -0.000 0.000 0.318 166 V C 0.597 176.679 176.094 -0.020 0.000 1.085 166 V CA 0.735 63.021 62.300 -0.023 0.000 0.998 166 V CB 2.119 33.934 31.823 -0.013 0.000 1.063 166 V HN 1.495 nan 8.190 nan 0.000 0.447 167 G N 2.942 111.745 108.800 0.005 0.000 2.554 167 G HA2 0.476 4.436 3.960 -0.000 0.000 0.306 167 G HA3 0.476 4.436 3.960 -0.000 0.000 0.306 167 G C -1.808 173.109 174.900 0.029 0.000 1.320 167 G CA -0.671 44.437 45.100 0.013 0.000 0.800 167 G HN 0.690 nan 8.290 nan 0.000 0.481 168 K N -0.348 120.073 120.400 0.035 0.000 2.463 168 K HA 0.679 4.999 4.320 -0.000 0.000 0.255 168 K C 0.470 177.098 176.600 0.047 0.000 0.942 168 K CA -0.183 56.129 56.287 0.041 0.000 0.814 168 K CB 1.817 34.344 32.500 0.045 0.000 1.122 168 K HN 0.614 nan 8.250 nan 0.000 0.425 169 A N 3.117 125.965 122.820 0.047 0.000 2.134 169 A HA 0.177 4.497 4.320 -0.000 0.000 0.223 169 A C 0.013 177.629 177.584 0.053 0.000 1.738 169 A CA 0.500 52.570 52.037 0.055 0.000 0.722 169 A CB 0.068 19.098 19.000 0.051 0.000 1.346 169 A HN 0.694 nan 8.150 nan 0.000 0.557 170 D N -0.914 119.509 120.400 0.039 0.000 3.018 170 D HA 0.435 5.075 4.640 -0.000 0.000 0.331 170 D C 0.686 177.004 176.300 0.029 0.000 1.334 170 D CA 0.781 54.801 54.000 0.033 0.000 0.900 170 D CB 0.268 41.081 40.800 0.022 0.000 1.059 170 D HN 0.698 nan 8.370 nan 0.000 0.498 171 G N -0.393 108.428 108.800 0.034 0.000 2.205 171 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 171 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 171 G C 0.409 175.328 174.900 0.031 0.000 0.980 171 G CA 0.150 45.269 45.100 0.032 0.000 0.632 171 G HN 0.375 nan 8.290 nan 0.000 0.533 172 V N 1.830 121.763 119.914 0.031 0.000 2.407 172 V HA 0.557 4.676 4.120 -0.000 0.000 0.278 172 V C 0.871 176.984 176.094 0.032 0.000 1.037 172 V CA -0.719 61.598 62.300 0.029 0.000 0.900 172 V CB 1.613 33.451 31.823 0.025 0.000 0.983 172 V HN 0.311 nan 8.190 nan 0.000 0.459 173 I N 6.531 127.120 120.570 0.032 0.000 2.471 173 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 173 I C 0.113 176.248 176.117 0.029 0.000 1.079 173 I CA 0.542 61.862 61.300 0.033 0.000 1.398 173 I CB 0.421 38.441 38.000 0.034 0.000 1.403 173 I HN 0.590 nan 8.210 nan 0.000 0.530 174 I N 4.515 125.102 120.570 0.029 0.000 2.934 174 I HA 0.630 4.800 4.170 -0.000 0.000 0.306 174 I C -1.327 174.806 176.117 0.027 0.000 1.110 174 I CA -1.207 60.110 61.300 0.029 0.000 1.019 174 I CB 2.081 40.100 38.000 0.032 0.000 1.227 174 I HN 0.312 nan 8.210 nan 0.000 0.434 175 L N 3.738 124.979 121.223 0.030 0.000 2.322 175 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 175 L C -0.717 176.174 176.870 0.034 0.000 1.014 175 L CA 0.393 55.251 54.840 0.030 0.000 0.815 175 L CB 1.097 43.177 42.059 0.035 0.000 1.247 175 L HN 0.834 nan 8.230 nan 0.000 0.421 176 D N 3.746 124.162 120.400 0.027 0.000 3.830 176 D HA -0.171 4.469 4.640 -0.000 0.000 0.247 176 D C -1.239 175.083 176.300 0.036 0.000 1.073 176 D CA 0.685 54.705 54.000 0.033 0.000 1.116 176 D CB -0.433 40.400 40.800 0.054 0.000 0.909 176 D HN 0.530 nan 8.370 nan 0.000 0.418 177 L N 2.368 123.606 121.223 0.026 0.000 2.397 177 L HA 0.309 4.649 4.340 -0.000 0.000 0.271 177 L C 1.608 178.501 176.870 0.038 0.000 1.148 177 L CA -0.546 54.313 54.840 0.031 0.000 0.825 177 L CB 0.390 42.462 42.059 0.023 0.000 1.117 177 L HN 0.320 nan 8.230 nan 0.000 0.456 178 N N 1.259 119.988 118.700 0.048 0.000 2.267 178 N HA -0.096 4.644 4.740 -0.000 0.000 0.226 178 N C 1.039 176.579 175.510 0.050 0.000 1.314 178 N CA -0.200 52.882 53.050 0.054 0.000 0.887 178 N CB 0.858 39.385 38.487 0.066 0.000 1.120 178 N HN 0.648 nan 8.380 nan 0.000 0.440 179 E N 0.234 120.464 120.200 0.051 0.000 2.077 179 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 179 E C 1.240 177.880 176.600 0.066 0.000 0.989 179 E CA 1.357 57.783 56.400 0.043 0.000 0.800 179 E CB -0.003 29.723 29.700 0.042 0.000 0.746 179 E HN 0.599 nan 8.360 nan 0.000 0.452 180 T N 0.970 115.593 114.554 0.116 0.000 2.684 180 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 180 T C 1.643 176.485 174.700 0.238 0.000 1.036 180 T CA 1.656 63.889 62.100 0.222 0.000 1.148 180 T CB -0.215 68.766 68.868 0.188 0.000 0.863 180 T HN 0.282 nan 8.240 nan 0.000 0.436 181 E N 0.449 120.733 120.200 0.140 0.000 2.107 181 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 181 E C 2.123 178.771 176.600 0.080 0.000 0.982 181 E CA 0.777 57.248 56.400 0.118 0.000 0.809 181 E CB -0.079 29.668 29.700 0.078 0.000 0.756 181 E HN 0.312 nan 8.360 nan 0.000 0.459 182 D N 0.749 121.172 120.400 0.039 0.000 2.084 182 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 182 D C 1.918 178.182 176.300 -0.061 0.000 0.990 182 D CA 1.119 55.114 54.000 -0.009 0.000 0.826 182 D CB -0.050 40.739 40.800 -0.018 0.000 0.971 182 D HN 0.081 nan 8.370 nan 0.000 0.453 183 M N -1.430 118.099 119.600 -0.118 0.000 2.117 183 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 183 M C 1.302 177.313 176.300 -0.480 0.000 1.065 183 M CA 1.526 56.607 55.300 -0.365 0.000 1.114 183 M CB -0.061 32.227 32.600 -0.520 0.000 1.361 183 M HN 0.133 nan 8.290 nan 0.000 0.408 184 W N -0.555 120.748 121.300 0.005 0.000 3.058 184 W HA 0.312 4.972 4.660 -0.000 0.000 0.306 184 W C 1.239 177.761 176.519 0.005 0.000 1.188 184 W CA -0.280 57.068 57.345 0.005 0.000 1.651 184 W CB -0.333 29.130 29.460 0.006 0.000 1.051 184 W HN 0.128 nan 8.180 nan 0.000 0.592 185 G N 0.856 109.760 108.800 0.174 0.000 2.684 185 G HA2 0.075 4.035 3.960 -0.000 0.000 0.255 185 G HA3 0.075 4.035 3.960 -0.000 0.000 0.255 185 G C 0.307 175.252 174.900 0.076 0.000 1.219 185 G CA -0.170 44.997 45.100 0.112 0.000 0.901 185 G HN 0.102 nan 8.290 nan 0.000 0.548 186 E N -0.529 119.707 120.200 0.061 0.000 2.318 186 E HA 0.379 4.729 4.350 -0.000 0.000 0.193 186 E C 0.943 177.561 176.600 0.029 0.000 0.998 186 E CA 0.976 57.403 56.400 0.045 0.000 0.859 186 E CB 0.508 30.235 29.700 0.045 0.000 0.812 186 E HN 0.611 nan 8.360 nan 0.000 0.492 187 A N 0.314 123.150 122.820 0.026 0.000 2.574 187 A HA 0.584 4.903 4.320 -0.000 0.000 0.297 187 A C -1.807 175.780 177.584 0.004 0.000 1.062 187 A CA -0.761 51.285 52.037 0.015 0.000 0.686 187 A CB 1.642 20.660 19.000 0.029 0.000 1.285 187 A HN -0.051 nan 8.150 nan 0.000 0.403 188 D N 1.100 121.491 120.400 -0.015 0.000 2.855 188 D HA 0.481 5.121 4.640 -0.000 0.000 0.241 188 D C -1.158 175.104 176.300 -0.062 0.000 1.277 188 D CA 0.010 53.990 54.000 -0.034 0.000 0.918 188 D CB 1.272 42.049 40.800 -0.038 0.000 1.462 188 D HN 0.522 nan 8.370 nan 0.000 0.559 189 M N 5.676 125.221 119.600 -0.091 0.000 1.960 189 M HA 0.367 4.847 4.480 -0.000 0.000 0.271 189 M C -2.783 173.369 176.300 -0.246 0.000 0.862 189 M CA -1.697 53.497 55.300 -0.177 0.000 0.854 189 M CB 1.816 34.318 32.600 -0.164 0.000 1.575 189 M HN 0.034 nan 8.290 nan 0.000 0.375 190 P HA 0.274 nan 4.420 nan 0.000 0.271 190 P C -1.101 175.995 177.300 -0.339 0.000 1.220 190 P CA 0.268 63.236 63.100 -0.219 0.000 0.768 190 P CB 0.793 32.395 31.700 -0.164 0.000 0.848 191 I N 2.038 122.446 120.570 -0.269 0.000 2.569 191 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 191 I C -0.407 175.659 176.117 -0.084 0.000 1.088 191 I CA -0.875 60.274 61.300 -0.252 0.000 1.047 191 I CB 2.347 40.200 38.000 -0.245 0.000 1.237 191 I HN 0.296 nan 8.210 nan 0.000 0.421 192 A N 7.589 130.395 122.820 -0.023 0.000 2.393 192 A HA 0.974 5.294 4.320 -0.000 0.000 0.306 192 A C -0.764 176.838 177.584 0.029 0.000 1.050 192 A CA -0.586 51.444 52.037 -0.011 0.000 0.724 192 A CB 1.652 20.630 19.000 -0.037 0.000 1.248 192 A HN 0.703 nan 8.150 nan 0.000 0.424 193 M N 1.587 121.189 119.600 0.002 0.000 2.658 193 M HA 0.519 4.999 4.480 -0.000 0.000 0.295 193 M C -0.733 175.530 176.300 -0.062 0.000 1.248 193 M CA -0.485 54.809 55.300 -0.012 0.000 0.843 193 M CB 2.098 34.683 32.600 -0.025 0.000 1.749 193 M HN 0.592 nan 8.290 nan 0.000 0.464 194 M N 1.988 121.546 119.600 -0.070 0.000 2.435 194 M HA 0.227 4.707 4.480 -0.000 0.000 0.344 194 M C -1.937 174.228 176.300 -0.226 0.000 1.329 194 M CA -1.593 53.639 55.300 -0.114 0.000 1.320 194 M CB 0.320 32.893 32.600 -0.046 0.000 1.309 194 M HN 0.280 nan 8.290 nan 0.000 0.451 195 P HA -0.114 nan 4.420 nan 0.000 0.216 195 P C 1.120 178.183 177.300 -0.395 0.000 1.150 195 P CA 1.301 64.079 63.100 -0.537 0.000 0.837 195 P CB 0.249 31.329 31.700 -1.034 0.000 0.786 196 S N -1.011 114.461 115.700 -0.381 0.000 2.419 196 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 196 S C 1.553 176.109 174.600 -0.072 0.000 1.016 196 S CA 0.983 59.115 58.200 -0.114 0.000 0.974 196 S CB -0.769 62.452 63.200 0.034 0.000 0.786 196 S HN 0.147 nan 8.310 nan 0.000 0.492 197 L N 0.540 121.712 121.223 -0.085 0.000 2.616 197 L HA 0.268 4.608 4.340 -0.000 0.000 0.229 197 L C 0.001 176.840 176.870 -0.051 0.000 1.110 197 L CA -0.050 54.761 54.840 -0.049 0.000 0.884 197 L CB -0.486 41.554 42.059 -0.031 0.000 1.115 197 L HN 0.250 nan 8.230 nan 0.000 0.481 198 N N 0.342 118.996 118.700 -0.077 0.000 2.721 198 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 198 N C -0.387 175.107 175.510 -0.028 0.000 1.072 198 N CA 0.179 53.191 53.050 -0.064 0.000 0.710 198 N CB -0.585 37.865 38.487 -0.061 0.000 0.993 198 N HN 0.327 nan 8.380 nan 0.000 0.547 199 Q N 0.681 120.467 119.800 -0.023 0.000 2.325 199 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 199 Q C -0.311 175.708 176.000 0.033 0.000 0.968 199 Q CA -0.480 55.328 55.803 0.007 0.000 0.877 199 Q CB 2.115 30.853 28.738 -0.001 0.000 1.253 199 Q HN 0.076 nan 8.270 nan 0.000 0.448 200 V N 2.896 122.858 119.914 0.079 0.000 2.455 200 V HA 0.068 4.188 4.120 -0.000 0.000 0.273 200 V C 1.278 177.424 176.094 0.087 0.000 1.045 200 V CA 0.296 62.673 62.300 0.129 0.000 0.976 200 V CB 1.116 33.082 31.823 0.238 0.000 0.993 200 V HN 0.836 nan 8.190 nan 0.000 0.475 201 T N 4.654 119.251 114.554 0.071 0.000 2.939 201 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 201 T C 0.296 175.024 174.700 0.047 0.000 1.041 201 T CA 0.742 62.867 62.100 0.042 0.000 1.142 201 T CB 0.023 68.903 68.868 0.020 0.000 0.874 201 T HN 0.410 nan 8.240 nan 0.000 0.452 202 L N 0.698 121.958 121.223 0.062 0.000 2.436 202 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 202 L C -2.077 174.856 176.870 0.106 0.000 0.974 202 L CA -1.033 53.834 54.840 0.046 0.000 0.826 202 L CB 2.174 44.219 42.059 -0.024 0.000 1.291 202 L HN 0.131 nan 8.230 nan 0.000 0.406 203 F N 3.889 123.809 119.950 -0.049 0.000 2.787 203 F HA 0.481 5.008 4.527 -0.000 0.000 0.340 203 F C -1.026 174.734 175.800 -0.068 0.000 1.232 203 F CA -0.097 57.865 58.000 -0.063 0.000 1.051 203 F CB 1.555 40.511 39.000 -0.072 0.000 1.330 203 F HN 0.465 nan 8.300 nan 0.000 0.522 204 Q N 5.105 124.823 119.800 -0.136 0.000 2.389 204 Q HA 0.654 4.994 4.340 -0.000 0.000 0.277 204 Q C -1.978 173.950 176.000 -0.120 0.000 1.082 204 Q CA -1.254 54.520 55.803 -0.048 0.000 0.810 204 Q CB 3.590 32.282 28.738 -0.076 0.000 1.374 204 Q HN 0.641 nan 8.270 nan 0.000 0.422 205 L N 2.243 123.452 121.223 -0.023 0.000 2.409 205 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 205 L C -1.705 175.149 176.870 -0.027 0.000 0.980 205 L CA -0.132 54.689 54.840 -0.031 0.000 0.826 205 L CB 1.747 43.822 42.059 0.028 0.000 1.268 205 L HN 0.758 nan 8.230 nan 0.000 0.407 206 N N 3.504 122.182 118.700 -0.036 0.000 2.319 206 N HA 0.953 5.693 4.740 -0.000 0.000 0.305 206 N C 0.122 175.619 175.510 -0.023 0.000 1.103 206 N CA -0.052 52.979 53.050 -0.031 0.000 0.815 206 N CB 2.167 40.630 38.487 -0.041 0.000 1.288 206 N HN 1.023 nan 8.380 nan 0.000 0.493 207 G N -0.167 108.622 108.800 -0.018 0.000 2.516 207 G HA2 0.107 4.067 3.960 -0.000 0.000 0.220 207 G HA3 0.107 4.067 3.960 -0.000 0.000 0.220 207 G C -0.980 173.919 174.900 -0.001 0.000 1.165 207 G CA -0.190 44.905 45.100 -0.008 0.000 1.013 207 G HN 1.243 nan 8.290 nan 0.000 0.590 208 S N -0.623 115.084 115.700 0.011 0.000 2.562 208 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 208 S C -0.745 173.874 174.600 0.032 0.000 1.160 208 S CA 0.043 58.251 58.200 0.015 0.000 0.933 208 S CB 0.851 64.058 63.200 0.013 0.000 1.100 208 S HN 0.883 nan 8.310 nan 0.000 0.468 209 M N 2.894 122.516 119.600 0.037 0.000 2.465 209 M HA 0.324 4.804 4.480 -0.000 0.000 0.284 209 M C -0.309 176.028 176.300 0.061 0.000 1.212 209 M CA -0.657 54.683 55.300 0.066 0.000 0.910 209 M CB 2.581 35.250 32.600 0.115 0.000 1.725 209 M HN 0.786 nan 8.290 nan 0.000 0.477 210 T N -1.450 113.148 114.554 0.074 0.000 2.899 210 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 210 T C -2.231 172.543 174.700 0.124 0.000 1.033 210 T CA -1.314 60.829 62.100 0.071 0.000 1.084 210 T CB 0.647 69.553 68.868 0.063 0.000 0.979 210 T HN 0.344 nan 8.240 nan 0.000 0.532 211 P HA -0.109 nan 4.420 nan 0.000 0.216 211 P C 1.060 178.520 177.300 0.267 0.000 1.154 211 P CA 1.080 64.294 63.100 0.190 0.000 0.865 211 P CB 0.016 31.780 31.700 0.108 0.000 0.789 212 D N -0.603 119.892 120.400 0.157 0.000 2.097 212 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 212 D C 1.936 178.308 176.300 0.120 0.000 0.989 212 D CA 1.163 55.235 54.000 0.121 0.000 0.827 212 D CB -0.570 40.277 40.800 0.078 0.000 0.966 212 D HN 0.304 nan 8.370 nan 0.000 0.456 213 E N -0.352 119.924 120.200 0.125 0.000 2.085 213 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 213 E C 1.969 178.659 176.600 0.150 0.000 0.994 213 E CA 0.606 57.075 56.400 0.115 0.000 0.801 213 E CB -0.260 29.502 29.700 0.104 0.000 0.743 213 E HN 0.286 nan 8.360 nan 0.000 0.453 214 F N 1.748 121.737 119.950 0.065 0.000 2.091 214 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 214 F C 2.236 178.126 175.800 0.151 0.000 1.103 214 F CA 1.652 59.702 58.000 0.084 0.000 1.228 214 F CB -0.093 38.943 39.000 0.061 0.000 0.984 214 F HN -0.222 nan 8.300 nan 0.000 0.477 215 R N -0.079 120.332 120.500 -0.149 0.000 2.092 215 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 215 R C 2.408 178.669 176.300 -0.065 0.000 1.119 215 R CA 1.783 57.769 56.100 -0.190 0.000 0.970 215 R CB -0.351 29.948 30.300 -0.001 0.000 0.864 215 R HN 0.488 nan 8.270 nan 0.000 0.440 216 Q N -0.474 119.321 119.800 -0.009 0.000 2.020 216 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 216 Q C 2.185 178.193 176.000 0.013 0.000 0.982 216 Q CA 1.719 57.525 55.803 0.006 0.000 0.838 216 Q CB -0.155 28.598 28.738 0.024 0.000 0.899 216 Q HN 0.363 nan 8.270 nan 0.000 0.423 217 A N 0.712 123.547 122.820 0.024 0.000 1.908 217 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 217 A C 1.887 179.521 177.584 0.083 0.000 1.181 217 A CA 1.188 53.248 52.037 0.039 0.000 0.627 217 A CB -0.825 18.200 19.000 0.041 0.000 0.818 217 A HN 0.425 nan 8.150 nan 0.000 0.445 218 F N 1.541 121.389 119.950 -0.170 0.000 2.091 218 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 218 F C 1.797 177.538 175.800 -0.099 0.000 1.103 218 F CA 1.878 59.783 58.000 -0.158 0.000 1.228 218 F CB -0.741 38.062 39.000 -0.327 0.000 0.984 218 F HN 0.285 nan 8.300 nan 0.000 0.477 219 D N 0.056 120.435 120.400 -0.036 0.000 2.117 219 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 219 D C 2.349 178.616 176.300 -0.056 0.000 0.987 219 D CA 1.059 54.987 54.000 -0.119 0.000 0.829 219 D CB -0.601 40.145 40.800 -0.090 0.000 0.961 219 D HN 0.288 nan 8.370 nan 0.000 0.460 220 L N 0.881 122.100 121.223 -0.007 0.000 2.056 220 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 220 L C 2.146 179.024 176.870 0.013 0.000 1.078 220 L CA 1.582 56.425 54.840 0.005 0.000 0.749 220 L CB -0.780 41.289 42.059 0.017 0.000 0.901 220 L HN -0.035 nan 8.230 nan 0.000 0.433 221 A N -1.180 121.663 122.820 0.038 0.000 1.908 221 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 221 A C 2.279 179.876 177.584 0.021 0.000 1.181 221 A CA 2.055 54.119 52.037 0.045 0.000 0.627 221 A CB -1.124 17.932 19.000 0.095 0.000 0.818 221 A HN 0.297 nan 8.150 nan 0.000 0.445 222 V N 0.363 120.270 119.914 -0.012 0.000 2.287 222 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 222 V C 2.478 178.548 176.094 -0.039 0.000 1.053 222 V CA 2.391 64.657 62.300 -0.058 0.000 1.027 222 V CB -0.683 31.050 31.823 -0.149 0.000 0.646 222 V HN 0.553 nan 8.190 nan 0.000 0.447 223 K N 0.133 120.515 120.400 -0.030 0.000 2.057 223 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 223 K C 2.274 178.877 176.600 0.004 0.000 1.049 223 K CA 1.503 57.782 56.287 -0.013 0.000 0.931 223 K CB -0.676 31.820 32.500 -0.007 0.000 0.714 223 K HN 0.565 nan 8.250 nan 0.000 0.440 224 G N 1.850 110.657 108.800 0.012 0.000 2.433 224 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 224 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 224 G C 1.561 176.471 174.900 0.016 0.000 1.186 224 G CA 0.682 45.795 45.100 0.022 0.000 0.779 224 G HN 0.129 nan 8.290 nan 0.000 0.543 225 I N 1.200 121.776 120.570 0.011 0.000 2.194 225 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 225 I C 2.471 178.607 176.117 0.031 0.000 1.093 225 I CA 0.982 62.289 61.300 0.012 0.000 1.355 225 I CB -0.158 37.835 38.000 -0.011 0.000 1.046 225 I HN 0.089 nan 8.210 nan 0.000 0.413 226 N N 0.643 119.353 118.700 0.016 0.000 2.244 226 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 226 N C 1.874 177.421 175.510 0.062 0.000 1.016 226 N CA 1.322 54.402 53.050 0.051 0.000 0.866 226 N CB -0.198 38.301 38.487 0.020 0.000 0.980 226 N HN 0.385 nan 8.380 nan 0.000 0.430 227 I N 0.806 121.377 120.570 0.001 0.000 2.233 227 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 227 I C 1.961 177.994 176.117 -0.139 0.000 1.093 227 I CA 0.716 61.965 61.300 -0.086 0.000 1.380 227 I CB -0.155 37.781 38.000 -0.106 0.000 1.067 227 I HN -0.006 nan 8.210 nan 0.000 0.413 228 I N -0.177 120.359 120.570 -0.056 0.000 2.208 228 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 228 I C 2.618 178.776 176.117 0.069 0.000 1.097 228 I CA 1.624 62.926 61.300 0.003 0.000 1.363 228 I CB -0.537 37.522 38.000 0.099 0.000 1.051 228 I HN 0.219 nan 8.210 nan 0.000 0.413 229 Y N 2.399 122.677 120.300 -0.036 0.000 2.128 229 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 229 Y C 2.419 178.297 175.900 -0.037 0.000 1.154 229 Y CA 1.660 59.748 58.100 -0.020 0.000 1.149 229 Y CB -0.506 37.943 38.460 -0.018 0.000 0.976 229 Y HN 0.217 nan 8.280 nan 0.000 0.505 230 N N 0.278 118.924 118.700 -0.090 0.000 2.223 230 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 230 N C 1.914 177.311 175.510 -0.190 0.000 1.016 230 N CA 1.566 54.508 53.050 -0.180 0.000 0.863 230 N CB -0.468 37.957 38.487 -0.104 0.000 0.983 230 N HN 0.424 nan 8.380 nan 0.000 0.429 231 L N 1.112 122.225 121.223 -0.183 0.000 2.109 231 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 231 L C 2.134 178.918 176.870 -0.143 0.000 1.086 231 L CA 0.918 55.647 54.840 -0.185 0.000 0.760 231 L CB -0.299 41.610 42.059 -0.250 0.000 0.910 231 L HN 0.130 nan 8.230 nan 0.000 0.437 232 E N -0.066 120.073 120.200 -0.101 0.000 2.051 232 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 232 E C 2.354 178.877 176.600 -0.128 0.000 0.991 232 E CA 0.824 57.189 56.400 -0.057 0.000 0.799 232 E CB -0.050 29.670 29.700 0.033 0.000 0.748 232 E HN 0.331 nan 8.360 nan 0.000 0.449 233 R N 0.681 121.033 120.500 -0.245 0.000 2.091 233 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 233 R C 2.311 178.529 176.300 -0.137 0.000 1.136 233 R CA 1.403 57.362 56.100 -0.235 0.000 0.959 233 R CB -0.198 29.903 30.300 -0.332 0.000 0.856 233 R HN 0.082 nan 8.270 nan 0.000 0.437 234 E N 0.592 120.717 120.200 -0.125 0.000 2.106 234 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 234 E C 1.659 178.220 176.600 -0.065 0.000 0.984 234 E CA 1.425 57.775 56.400 -0.083 0.000 0.806 234 E CB -0.151 29.503 29.700 -0.076 0.000 0.750 234 E HN 0.299 nan 8.360 nan 0.000 0.458 235 A N 0.179 122.950 122.820 -0.081 0.000 2.019 235 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 235 A C 2.070 179.635 177.584 -0.032 0.000 1.164 235 A CA 1.178 53.176 52.037 -0.066 0.000 0.644 235 A CB -0.550 18.395 19.000 -0.092 0.000 0.805 235 A HN 0.340 nan 8.150 nan 0.000 0.449 236 L N -0.493 120.708 121.223 -0.037 0.000 2.093 236 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 236 L C 2.289 179.150 176.870 -0.014 0.000 1.085 236 L CA 1.977 56.804 54.840 -0.022 0.000 0.755 236 L CB -0.415 41.624 42.059 -0.033 0.000 0.904 236 L HN 0.345 nan 8.230 nan 0.000 0.435 237 K N -1.341 119.047 120.400 -0.020 0.000 2.021 237 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 237 K C 2.001 178.603 176.600 0.002 0.000 1.047 237 K CA 1.436 57.717 56.287 -0.011 0.000 0.943 237 K CB -0.179 32.311 32.500 -0.017 0.000 0.725 237 K HN 0.374 nan 8.250 nan 0.000 0.439 238 S N 0.021 115.725 115.700 0.007 0.000 2.524 238 S HA 0.135 4.605 4.470 -0.000 0.000 0.216 238 S C 0.646 175.279 174.600 0.055 0.000 0.987 238 S CA 0.265 58.483 58.200 0.029 0.000 0.909 238 S CB 0.297 63.519 63.200 0.037 0.000 0.781 238 S HN 0.147 nan 8.310 nan 0.000 0.521 239 K N -1.334 119.092 120.400 0.044 0.000 3.606 239 K HA -0.195 4.125 4.320 -0.000 0.000 0.289 239 K C -0.604 176.074 176.600 0.130 0.000 1.221 239 K CA 1.687 58.013 56.287 0.064 0.000 1.028 239 K CB -1.862 30.673 32.500 0.059 0.000 1.299 239 K HN 0.729 nan 8.250 nan 0.000 0.454 240 Y N -0.818 119.465 120.300 -0.029 0.000 2.401 240 Y HA 0.554 5.104 4.550 -0.000 0.000 0.330 240 Y C -1.484 174.393 175.900 -0.037 0.000 1.071 240 Y CA -0.957 57.123 58.100 -0.034 0.000 1.049 240 Y CB 1.802 40.247 38.460 -0.024 0.000 1.239 240 Y HN -0.223 nan 8.280 nan 0.000 0.437 241 V N 5.943 125.497 119.914 -0.600 0.000 2.733 241 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 241 V C -1.069 174.723 176.094 -0.503 0.000 1.084 241 V CA -0.813 61.245 62.300 -0.403 0.000 0.905 241 V CB 2.095 33.777 31.823 -0.235 0.000 1.010 241 V HN 0.777 nan 8.190 nan 0.000 0.424 242 E N 3.396 123.433 120.200 -0.270 0.000 2.212 242 E HA 0.628 4.978 4.350 -0.000 0.000 0.268 242 E C -1.764 174.868 176.600 0.053 0.000 0.902 242 E CA -0.616 55.703 56.400 -0.135 0.000 0.779 242 E CB 2.899 32.558 29.700 -0.068 0.000 1.172 242 E HN 0.506 nan 8.360 nan 0.000 0.409 243 F N 1.712 121.594 119.950 -0.113 0.000 2.617 243 F HA 0.406 4.933 4.527 -0.000 0.000 0.325 243 F C -0.407 175.367 175.800 -0.043 0.000 1.179 243 F CA -0.579 57.380 58.000 -0.069 0.000 0.965 243 F CB 0.612 39.569 39.000 -0.071 0.000 1.232 243 F HN 0.385 nan 8.300 nan 0.000 0.461 244 K N 4.265 124.338 120.400 -0.544 0.000 2.295 244 K HA 0.298 4.618 4.320 -0.000 0.000 0.270 244 K C 0.156 176.364 176.600 -0.653 0.000 1.011 244 K CA -0.361 55.664 56.287 -0.437 0.000 0.953 244 K CB 0.168 32.489 32.500 -0.298 0.000 0.956 244 K HN 0.822 nan 8.250 nan 0.000 0.477 245 E N 1.189 121.214 120.200 -0.292 0.000 2.653 245 E HA 0.004 4.354 4.350 -0.000 0.000 0.264 245 E C 0.161 176.636 176.600 -0.208 0.000 0.949 245 E CA 1.333 57.634 56.400 -0.165 0.000 0.953 245 E CB 0.128 29.790 29.700 -0.063 0.000 0.925 245 E HN 0.726 nan 8.360 nan 0.000 0.475 246 E N 0.574 120.735 120.200 -0.065 0.000 2.422 246 E HA 0.383 4.733 4.350 -0.000 0.000 0.280 246 E C -0.664 175.990 176.600 0.090 0.000 1.091 246 E CA -1.005 55.390 56.400 -0.007 0.000 0.849 246 E CB 0.379 30.042 29.700 -0.061 0.000 1.353 246 E HN 0.415 nan 8.360 nan 0.000 0.449 247 G N 0.956 109.793 108.800 0.062 0.000 2.380 247 G HA2 0.341 4.301 3.960 -0.000 0.000 0.242 247 G HA3 0.341 4.301 3.960 -0.000 0.000 0.242 247 G C 0.205 175.155 174.900 0.083 0.000 1.298 247 G CA -0.305 44.833 45.100 0.064 0.000 0.878 247 G HN 0.297 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.956 119.914 0.071 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.337 62.300 0.061 0.000 1.235 248 V CB 0.000 31.851 31.823 0.047 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556