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 2c38_1_F 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 0.000 176.338 176.600 -0.437 0.000 1.382 8 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 8 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 9 R N 2.528 122.723 120.500 -0.509 0.000 2.298 9 R HA 0.460 4.801 4.340 0.002 0.000 0.310 9 R C -1.932 174.022 176.300 -0.575 0.000 1.068 9 R CA -1.553 54.051 56.100 -0.827 0.000 0.957 9 R CB 0.329 30.345 30.300 -0.473 0.000 1.003 9 R HN 0.274 nan 8.270 nan 0.000 0.454 10 P HA 0.138 nan 4.420 nan 0.000 0.282 10 P C -0.984 176.168 177.300 -0.246 0.000 1.249 10 P CA -0.724 62.161 63.100 -0.359 0.000 0.806 10 P CB 0.749 32.266 31.700 -0.306 0.000 0.984 11 K N 2.345 122.660 120.400 -0.142 0.000 2.379 11 K HA 0.143 4.464 4.320 0.002 0.000 0.284 11 K C 0.406 176.976 176.600 -0.050 0.000 1.044 11 K CA -0.125 56.111 56.287 -0.084 0.000 0.974 11 K CB -0.006 32.459 32.500 -0.058 0.000 0.962 11 K HN 0.370 nan 8.250 nan 0.000 0.474 12 L N 4.181 125.391 121.223 -0.022 0.000 2.249 12 L HA 0.134 4.475 4.340 0.002 0.000 0.207 12 L C 0.280 177.159 176.870 0.015 0.000 1.090 12 L CA 0.324 55.172 54.840 0.012 0.000 0.802 12 L CB 0.118 42.204 42.059 0.046 0.000 0.947 12 L HN 0.589 nan 8.230 nan 0.000 0.453 13 I N 0.485 121.060 120.570 0.009 0.000 2.411 13 I HA 0.238 4.409 4.170 0.002 0.000 0.284 13 I C -0.352 175.766 176.117 0.001 0.000 1.012 13 I CA -0.145 61.160 61.300 0.009 0.000 1.119 13 I CB 1.423 39.432 38.000 0.014 0.000 1.261 13 I HN -0.078 nan 8.210 nan 0.000 0.448 14 L N 4.633 125.856 121.223 -0.000 0.000 2.464 14 L HA 0.226 4.567 4.340 0.002 0.000 0.264 14 L C 1.301 178.169 176.870 -0.003 0.000 1.199 14 L CA -0.455 54.382 54.840 -0.005 0.000 0.818 14 L CB 0.284 42.340 42.059 -0.005 0.000 1.102 14 L HN 0.543 nan 8.230 nan 0.000 0.473 15 D N 1.067 121.464 120.400 -0.005 0.000 2.254 15 D HA -0.221 4.420 4.640 0.002 0.000 0.201 15 D C 1.317 177.616 176.300 -0.001 0.000 0.998 15 D CA 1.823 55.821 54.000 -0.003 0.000 0.885 15 D CB -0.090 40.707 40.800 -0.005 0.000 0.915 15 D HN 0.702 nan 8.370 nan 0.000 0.460 16 D N -1.564 118.836 120.400 -0.000 0.000 2.348 16 D HA 0.094 4.734 4.640 0.002 0.000 0.211 16 D C 1.578 177.880 176.300 0.004 0.000 0.998 16 D CA 0.978 54.979 54.000 0.001 0.000 0.873 16 D CB -0.056 40.745 40.800 0.001 0.000 0.925 16 D HN 0.248 nan 8.370 nan 0.000 0.524 17 G N -0.060 108.743 108.800 0.005 0.000 2.163 17 G HA2 -0.233 3.728 3.960 0.002 0.000 0.213 17 G HA3 -0.233 3.728 3.960 0.002 0.000 0.213 17 G C 0.061 174.967 174.900 0.010 0.000 0.991 17 G CA -0.139 44.965 45.100 0.008 0.000 0.653 17 G HN 0.417 nan 8.290 nan 0.000 0.518 18 K N 0.261 120.666 120.400 0.008 0.000 2.095 18 K HA 0.704 5.025 4.320 0.002 0.000 0.252 18 K C 1.037 177.645 176.600 0.012 0.000 0.977 18 K CA -0.806 55.487 56.287 0.011 0.000 0.900 18 K CB 1.111 33.615 32.500 0.008 0.000 1.060 18 K HN 0.213 nan 8.250 nan 0.000 0.449 19 R N -0.472 120.038 120.500 0.017 0.000 2.519 19 R HA 0.125 4.466 4.340 0.002 0.000 0.244 19 R C 1.498 177.809 176.300 0.019 0.000 1.241 19 R CA -0.095 56.017 56.100 0.021 0.000 1.120 19 R CB 0.199 30.517 30.300 0.030 0.000 1.333 19 R HN 0.778 nan 8.270 nan 0.000 0.587 20 T N -1.320 113.249 114.554 0.024 0.000 2.833 20 T HA -0.146 4.205 4.350 0.002 0.000 0.269 20 T C 1.069 175.782 174.700 0.023 0.000 1.054 20 T CA 1.505 63.618 62.100 0.022 0.000 1.135 20 T CB -0.312 68.575 68.868 0.032 0.000 0.869 20 T HN 0.690 nan 8.240 nan 0.000 0.466 21 D N 0.918 121.334 120.400 0.027 0.000 2.328 21 D HA 0.263 4.904 4.640 0.002 0.000 0.221 21 D C 1.521 177.831 176.300 0.017 0.000 1.072 21 D CA 0.328 54.342 54.000 0.024 0.000 0.850 21 D CB -0.698 40.121 40.800 0.031 0.000 0.922 21 D HN 0.577 nan 8.370 nan 0.000 0.516 22 G N 0.423 109.232 108.800 0.015 0.000 2.143 22 G HA2 -0.319 3.642 3.960 0.002 0.000 0.249 22 G HA3 -0.319 3.642 3.960 0.002 0.000 0.249 22 G C 0.217 175.123 174.900 0.011 0.000 0.981 22 G CA -0.154 44.952 45.100 0.010 0.000 0.665 22 G HN 0.445 nan 8.290 nan 0.000 0.528 23 R N 0.331 120.842 120.500 0.017 0.000 2.459 23 R HA 0.476 4.817 4.340 0.002 0.000 0.281 23 R C 0.687 176.999 176.300 0.020 0.000 1.050 23 R CA -0.435 55.677 56.100 0.020 0.000 1.055 23 R CB 0.761 31.078 30.300 0.029 0.000 1.045 23 R HN 0.206 nan 8.270 nan 0.000 0.495 24 K N 2.398 122.810 120.400 0.020 0.000 2.219 24 K HA 0.073 4.394 4.320 0.002 0.000 0.258 24 K C -1.628 174.988 176.600 0.026 0.000 1.008 24 K CA -1.514 54.785 56.287 0.020 0.000 0.928 24 K CB 0.552 33.063 32.500 0.018 0.000 0.983 24 K HN 0.260 nan 8.250 nan 0.000 0.484 25 P HA -0.201 nan 4.420 nan 0.000 0.218 25 P C -0.017 177.301 177.300 0.030 0.000 1.146 25 P CA 1.427 64.543 63.100 0.027 0.000 0.820 25 P CB 0.106 31.820 31.700 0.024 0.000 0.778 26 D N -1.640 118.778 120.400 0.030 0.000 2.643 26 D HA 0.057 4.698 4.640 0.002 0.000 0.244 26 D C -0.203 176.125 176.300 0.046 0.000 1.257 26 D CA -0.064 53.956 54.000 0.033 0.000 0.831 26 D CB -0.099 40.717 40.800 0.027 0.000 1.043 26 D HN 0.171 nan 8.370 nan 0.000 0.488 27 E N 0.680 120.911 120.200 0.051 0.000 2.187 27 E HA 0.402 4.753 4.350 0.002 0.000 0.268 27 E C -0.149 176.504 176.600 0.088 0.000 0.896 27 E CA -0.861 55.580 56.400 0.069 0.000 0.766 27 E CB 2.676 32.406 29.700 0.050 0.000 1.142 27 E HN 0.133 nan 8.360 nan 0.000 0.408 28 L N 2.668 123.973 121.223 0.138 0.000 2.436 28 L HA 0.309 4.650 4.340 0.002 0.000 0.265 28 L C 0.953 177.925 176.870 0.171 0.000 1.168 28 L CA -0.261 54.681 54.840 0.171 0.000 0.815 28 L CB 0.408 42.614 42.059 0.245 0.000 1.109 28 L HN 0.353 nan 8.230 nan 0.000 0.462 29 R N 0.400 120.990 120.500 0.151 0.000 2.726 29 R HA 0.167 4.508 4.340 0.002 0.000 0.272 29 R C 0.055 176.460 176.300 0.175 0.000 1.097 29 R CA -0.472 55.704 56.100 0.127 0.000 1.198 29 R CB 0.600 30.965 30.300 0.107 0.000 1.114 29 R HN 0.736 nan 8.270 nan 0.000 0.550 30 S N 1.087 116.850 115.700 0.106 0.000 2.516 30 S HA 0.167 4.638 4.470 0.002 0.000 0.282 30 S C 0.271 174.971 174.600 0.167 0.000 1.286 30 S CA -0.376 57.882 58.200 0.098 0.000 1.066 30 S CB 0.031 63.240 63.200 0.014 0.000 0.884 30 S HN 0.333 nan 8.310 nan 0.000 0.491 31 I N 2.607 123.333 120.570 0.259 0.000 2.412 31 I HA 0.487 4.657 4.170 0.002 0.000 0.296 31 I C 0.187 176.297 176.117 -0.012 0.000 0.987 31 I CA -0.438 60.945 61.300 0.139 0.000 1.180 31 I CB 1.655 39.730 38.000 0.126 0.000 1.340 31 I HN 0.649 nan 8.210 nan 0.000 0.455 32 K N 7.423 127.734 120.400 -0.149 0.000 2.565 32 K HA 0.641 4.962 4.320 0.002 0.000 0.249 32 K C -1.793 174.602 176.600 -0.341 0.000 0.958 32 K CA -0.457 55.705 56.287 -0.208 0.000 0.806 32 K CB 1.642 34.094 32.500 -0.079 0.000 1.194 32 K HN 0.538 nan 8.250 nan 0.000 0.434 33 I N 3.470 123.810 120.570 -0.383 0.000 2.545 33 I HA 0.362 4.533 4.170 0.002 0.000 0.292 33 I C -0.809 175.245 176.117 -0.105 0.000 1.040 33 I CA -0.690 60.398 61.300 -0.353 0.000 1.068 33 I CB 2.206 39.931 38.000 -0.458 0.000 1.251 33 I HN 0.641 nan 8.210 nan 0.000 0.424 34 E N 5.671 125.889 120.200 0.031 0.000 2.343 34 E HA 0.650 5.001 4.350 0.002 0.000 0.278 34 E C -1.931 174.718 176.600 0.081 0.000 0.910 34 E CA -0.906 55.583 56.400 0.147 0.000 0.757 34 E CB 2.355 32.234 29.700 0.297 0.000 1.218 34 E HN 0.211 nan 8.360 nan 0.000 0.435 35 L N 1.156 122.420 121.223 0.069 0.000 2.365 35 L HA 0.602 4.942 4.340 0.002 0.000 0.267 35 L C 1.207 178.093 176.870 0.028 0.000 1.033 35 L CA 0.713 55.579 54.840 0.043 0.000 0.802 35 L CB 1.179 43.258 42.059 0.033 0.000 1.267 35 L HN 0.965 nan 8.230 nan 0.000 0.457 36 G N 0.546 109.354 108.800 0.014 0.000 2.356 36 G HA2 -0.223 3.738 3.960 0.002 0.000 0.296 36 G HA3 -0.223 3.738 3.960 0.002 0.000 0.296 36 G C 0.679 175.579 174.900 -0.001 0.000 1.022 36 G CA 0.640 45.740 45.100 -0.001 0.000 0.961 36 G HN 0.552 nan 8.290 nan 0.000 0.510 37 V N -0.752 119.166 119.914 0.007 0.000 3.052 37 V HA 0.377 4.498 4.120 0.002 0.000 0.254 37 V C 1.304 177.401 176.094 0.005 0.000 1.100 37 V CA 1.139 63.443 62.300 0.007 0.000 1.112 37 V CB 0.013 31.849 31.823 0.021 0.000 0.738 37 V HN 0.411 nan 8.190 nan 0.000 0.469 38 L N 0.520 121.745 121.223 0.002 0.000 2.296 38 L HA 0.421 4.762 4.340 0.002 0.000 0.286 38 L C 1.090 177.957 176.870 -0.006 0.000 1.023 38 L CA -0.551 54.291 54.840 0.004 0.000 0.812 38 L CB 1.483 43.547 42.059 0.009 0.000 1.223 38 L HN -0.065 nan 8.230 nan 0.000 0.421 39 K N 1.339 121.741 120.400 0.004 0.000 2.026 39 K HA -0.090 4.231 4.320 0.002 0.000 0.208 39 K C 1.532 178.137 176.600 0.009 0.000 1.048 39 K CA 1.568 57.858 56.287 0.005 0.000 0.929 39 K CB -0.012 32.495 32.500 0.010 0.000 0.713 39 K HN 0.493 nan 8.250 nan 0.000 0.439 40 N N 0.022 118.742 118.700 0.034 0.000 2.416 40 N HA 0.036 4.777 4.740 0.002 0.000 0.177 40 N C 0.135 175.690 175.510 0.074 0.000 1.036 40 N CA 0.371 53.469 53.050 0.080 0.000 0.901 40 N CB 0.178 38.739 38.487 0.123 0.000 0.976 40 N HN 0.112 nan 8.380 nan 0.000 0.444 41 A N 0.919 123.691 122.820 -0.082 0.000 2.366 41 A HA 0.109 4.430 4.320 0.002 0.000 0.249 41 A C 0.755 178.142 177.584 -0.328 0.000 1.084 41 A CA -0.166 51.580 52.037 -0.485 0.000 0.794 41 A CB 0.513 19.261 19.000 -0.421 0.000 1.034 41 A HN 0.018 nan 8.150 nan 0.000 0.491 42 D N 0.196 120.338 120.400 -0.430 0.000 2.234 42 D HA 0.168 4.809 4.640 0.002 0.000 0.205 42 D C 0.788 176.996 176.300 -0.153 0.000 0.962 42 D CA 1.772 55.651 54.000 -0.201 0.000 0.855 42 D CB 0.254 40.962 40.800 -0.154 0.000 0.951 42 D HN 0.707 nan 8.370 nan 0.000 0.500 43 G N -0.556 108.131 108.800 -0.188 0.000 2.759 43 G HA2 0.498 4.459 3.960 0.002 0.000 0.297 43 G HA3 0.498 4.459 3.960 0.002 0.000 0.297 43 G C -1.151 173.693 174.900 -0.094 0.000 1.434 43 G CA -0.447 44.590 45.100 -0.106 0.000 0.980 43 G HN 0.029 nan 8.290 nan 0.000 0.531 44 S N -0.689 114.986 115.700 -0.042 0.000 2.588 44 S HA 0.957 5.428 4.470 0.002 0.000 0.275 44 S C -0.535 174.080 174.600 0.025 0.000 1.130 44 S CA -0.446 57.748 58.200 -0.010 0.000 0.855 44 S CB 2.150 65.343 63.200 -0.012 0.000 1.116 44 S HN 2.297 nan 8.310 nan 0.000 0.472 45 A N 1.079 123.932 122.820 0.054 0.000 2.566 45 A HA 0.735 5.056 4.320 0.002 0.000 0.297 45 A C -1.461 176.186 177.584 0.106 0.000 1.059 45 A CA -0.727 51.358 52.037 0.081 0.000 0.691 45 A CB 0.871 19.934 19.000 0.104 0.000 1.282 45 A HN 0.831 nan 8.150 nan 0.000 0.401 46 I N 1.621 122.255 120.570 0.106 0.000 2.378 46 I HA 0.466 4.637 4.170 0.002 0.000 0.291 46 I C -0.947 175.259 176.117 0.149 0.000 0.992 46 I CA -0.321 61.055 61.300 0.127 0.000 1.154 46 I CB 1.505 39.565 38.000 0.100 0.000 1.315 46 I HN 0.665 nan 8.210 nan 0.000 0.448 47 F N 5.367 125.351 119.950 0.056 0.000 2.507 47 F HA 0.468 4.996 4.527 0.001 0.000 0.325 47 F C -0.412 175.420 175.800 0.053 0.000 1.116 47 F CA -0.364 57.666 58.000 0.050 0.000 0.930 47 F CB 1.462 40.489 39.000 0.045 0.000 1.146 47 F HN 0.412 nan 8.300 nan 0.000 0.447 48 E N 7.014 127.394 120.200 0.299 0.000 2.244 48 E HA 0.342 4.693 4.350 0.002 0.000 0.260 48 E C -1.049 175.732 176.600 0.303 0.000 0.884 48 E CA -0.706 55.852 56.400 0.263 0.000 0.777 48 E CB 2.450 32.221 29.700 0.118 0.000 1.197 48 E HN 0.534 nan 8.360 nan 0.000 0.416 49 M N 2.461 122.251 119.600 0.317 0.000 2.114 49 M HA 0.317 4.798 4.480 0.002 0.000 0.332 49 M C 0.837 177.229 176.300 0.154 0.000 1.014 49 M CA -0.094 55.354 55.300 0.246 0.000 0.956 49 M CB 1.488 34.229 32.600 0.235 0.000 1.551 49 M HN 0.895 nan 8.290 nan 0.000 0.427 50 G N 3.779 112.656 108.800 0.127 0.000 2.665 50 G HA2 -0.357 3.604 3.960 0.002 0.000 0.326 50 G HA3 -0.357 3.604 3.960 0.002 0.000 0.326 50 G C 0.542 175.493 174.900 0.085 0.000 1.231 50 G CA 0.752 45.907 45.100 0.091 0.000 0.992 50 G HN 0.732 nan 8.290 nan 0.000 0.549 51 N N 1.305 120.051 118.700 0.077 0.000 2.236 51 N HA 0.159 4.900 4.740 0.002 0.000 0.196 51 N C 0.388 175.945 175.510 0.079 0.000 1.114 51 N CA 0.943 54.036 53.050 0.072 0.000 0.859 51 N CB 0.379 38.902 38.487 0.060 0.000 0.982 51 N HN 0.525 nan 8.380 nan 0.000 0.493 52 T N 1.079 115.687 114.554 0.089 0.000 2.761 52 T HA 0.234 4.585 4.350 0.002 0.000 0.296 52 T C 0.248 175.018 174.700 0.118 0.000 0.934 52 T CA -0.035 62.119 62.100 0.090 0.000 1.091 52 T CB 1.235 70.150 68.868 0.079 0.000 0.896 52 T HN -0.076 nan 8.240 nan 0.000 0.515 53 K N 2.026 122.489 120.400 0.104 0.000 2.535 53 K HA 0.649 4.970 4.320 0.002 0.000 0.253 53 K C -1.038 175.623 176.600 0.102 0.000 0.953 53 K CA -0.438 55.921 56.287 0.120 0.000 0.863 53 K CB 1.173 33.736 32.500 0.104 0.000 1.111 53 K HN 0.726 nan 8.250 nan 0.000 0.431 54 A N 4.080 126.977 122.820 0.127 0.000 2.380 54 A HA 0.722 5.043 4.320 0.002 0.000 0.315 54 A C -1.325 176.329 177.584 0.117 0.000 1.101 54 A CA -0.830 51.263 52.037 0.093 0.000 0.771 54 A CB 0.928 19.973 19.000 0.074 0.000 1.287 54 A HN 0.792 nan 8.150 nan 0.000 0.436 55 I N 0.987 121.611 120.570 0.091 0.000 2.465 55 I HA 0.709 4.880 4.170 0.002 0.000 0.291 55 I C -0.202 175.974 176.117 0.097 0.000 1.014 55 I CA -0.588 60.771 61.300 0.099 0.000 1.093 55 I CB 1.704 39.758 38.000 0.090 0.000 1.267 55 I HN 0.790 nan 8.210 nan 0.000 0.431 56 A N 6.098 128.979 122.820 0.101 0.000 2.355 56 A HA 0.918 5.239 4.320 0.002 0.000 0.317 56 A C -1.064 176.573 177.584 0.088 0.000 1.094 56 A CA -0.463 51.635 52.037 0.102 0.000 0.764 56 A CB 1.507 20.560 19.000 0.089 0.000 1.230 56 A HN 0.861 nan 8.150 nan 0.000 0.448 57 A N 1.675 124.568 122.820 0.122 0.000 2.355 57 A HA 0.735 5.056 4.320 0.002 0.000 0.317 57 A C -0.870 176.753 177.584 0.064 0.000 1.094 57 A CA -0.483 51.595 52.037 0.068 0.000 0.764 57 A CB 1.307 20.386 19.000 0.131 0.000 1.230 57 A HN 1.129 nan 8.150 nan 0.000 0.448 58 V N 2.015 121.856 119.914 -0.122 0.000 2.555 58 V HA 0.388 4.509 4.120 0.002 0.000 0.302 58 V C -1.395 174.494 176.094 -0.342 0.000 1.038 58 V CA -0.319 61.916 62.300 -0.109 0.000 0.887 58 V CB 1.472 33.244 31.823 -0.086 0.000 0.991 58 V HN 0.784 nan 8.190 nan 0.000 0.434 59 Y N 2.652 122.988 120.300 0.059 0.000 2.478 59 Y HA 0.581 5.131 4.550 0.001 0.000 0.329 59 Y C 1.062 176.952 175.900 -0.018 0.000 0.967 59 Y CA -0.369 57.758 58.100 0.045 0.000 1.255 59 Y CB 1.498 40.023 38.460 0.108 0.000 1.103 59 Y HN 0.790 nan 8.280 nan 0.000 0.497 60 G N 3.841 112.649 108.800 0.013 0.000 2.771 60 G HA2 0.114 4.075 3.960 0.002 0.000 0.242 60 G HA3 0.114 4.075 3.960 0.002 0.000 0.242 60 G C -2.577 172.263 174.900 -0.101 0.000 1.233 60 G CA -1.103 43.948 45.100 -0.082 0.000 0.858 60 G HN 0.345 nan 8.290 nan 0.000 0.591 61 P HA 0.122 nan 4.420 nan 0.000 0.258 61 P C -0.338 176.911 177.300 -0.084 0.000 1.187 61 P CA 0.700 63.644 63.100 -0.259 0.000 0.767 61 P CB 0.162 31.491 31.700 -0.619 0.000 0.770 62 K N 1.672 122.056 120.400 -0.026 0.000 2.482 62 K HA 0.487 4.808 4.320 0.002 0.000 0.257 62 K C -0.587 176.025 176.600 0.020 0.000 0.969 62 K CA -1.065 55.229 56.287 0.012 0.000 0.842 62 K CB 2.036 34.551 32.500 0.026 0.000 1.359 62 K HN 0.191 nan 8.250 nan 0.000 0.441 63 E N 1.036 121.252 120.200 0.026 0.000 2.428 63 E HA 0.037 4.388 4.350 0.002 0.000 0.257 63 E C -0.593 176.016 176.600 0.015 0.000 1.197 63 E CA -0.098 56.316 56.400 0.025 0.000 0.974 63 E CB 0.525 30.241 29.700 0.026 0.000 0.976 63 E HN 0.370 nan 8.360 nan 0.000 0.463 64 M N 0.883 120.488 119.600 0.009 0.000 2.180 64 M HA 0.144 4.625 4.480 0.002 0.000 0.350 64 M C 1.207 177.505 176.300 -0.004 0.000 1.125 64 M CA 0.194 55.492 55.300 -0.003 0.000 1.031 64 M CB 1.131 33.720 32.600 -0.019 0.000 1.623 64 M HN 0.846 nan 8.290 nan 0.000 0.451 65 H N 2.578 121.646 119.070 -0.004 0.000 2.352 65 H HA 0.049 4.606 4.556 0.002 0.000 0.299 65 H C -1.402 173.927 175.328 0.002 0.000 1.097 65 H CA 1.046 57.094 56.048 -0.000 0.000 1.311 65 H CB -2.203 27.558 29.762 -0.002 0.000 1.377 65 H HN 0.578 nan 8.280 nan 0.000 0.504 66 P HA 0.280 nan 4.420 nan 0.000 0.288 66 P C 0.450 177.716 177.300 -0.056 0.000 1.363 66 P CA -0.472 62.614 63.100 -0.023 0.000 0.837 66 P CB 1.375 33.030 31.700 -0.075 0.000 0.981 67 R N 2.284 122.800 120.500 0.026 0.000 2.094 67 R HA -0.179 4.162 4.340 0.002 0.000 0.239 67 R C 2.065 178.374 176.300 0.016 0.000 1.137 67 R CA 1.905 58.025 56.100 0.033 0.000 0.943 67 R CB -0.628 29.713 30.300 0.068 0.000 0.850 67 R HN 0.694 nan 8.270 nan 0.000 0.433 68 H N -0.329 118.747 119.070 0.010 0.000 2.521 68 H HA -0.060 4.497 4.556 0.001 0.000 0.286 68 H C 1.824 177.158 175.328 0.010 0.000 1.034 68 H CA 0.840 56.894 56.048 0.009 0.000 1.278 68 H CB -0.369 29.397 29.762 0.008 0.000 1.386 68 H HN 0.222 nan 8.280 nan 0.000 0.567 69 L N 1.958 122.850 121.223 -0.552 0.000 2.492 69 L HA -0.005 4.336 4.340 0.002 0.000 0.223 69 L C 1.192 177.974 176.870 -0.146 0.000 1.132 69 L CA 0.152 54.767 54.840 -0.376 0.000 0.850 69 L CB 0.016 41.838 42.059 -0.395 0.000 0.966 69 L HN 0.259 nan 8.230 nan 0.000 0.454 70 S N -0.337 115.306 115.700 -0.094 0.000 2.626 70 S HA 0.371 4.841 4.470 0.002 0.000 0.257 70 S C -0.236 174.356 174.600 -0.014 0.000 1.288 70 S CA -0.503 57.676 58.200 -0.036 0.000 0.980 70 S CB 0.861 64.053 63.200 -0.013 0.000 0.975 70 S HN 0.089 nan 8.310 nan 0.000 0.577 71 L N 1.144 122.369 121.223 0.004 0.000 2.365 71 L HA 0.409 4.750 4.340 0.002 0.000 0.273 71 L C -1.565 175.317 176.870 0.020 0.000 1.000 71 L CA -2.419 52.428 54.840 0.012 0.000 0.819 71 L CB 2.552 44.619 42.059 0.014 0.000 1.284 71 L HN 0.517 nan 8.230 nan 0.000 0.418 72 P HA -0.126 nan 4.420 nan 0.000 0.223 72 P C 0.137 177.447 177.300 0.016 0.000 1.151 72 P CA 1.247 64.358 63.100 0.018 0.000 0.787 72 P CB 0.304 32.013 31.700 0.015 0.000 0.788 73 D N -3.038 117.371 120.400 0.016 0.000 2.497 73 D HA 0.075 4.716 4.640 0.002 0.000 0.256 73 D C 0.537 176.847 176.300 0.017 0.000 1.273 73 D CA -0.075 53.932 54.000 0.010 0.000 0.812 73 D CB 0.455 41.257 40.800 0.004 0.000 1.190 73 D HN 0.080 nan 8.370 nan 0.000 0.524 74 R N 0.373 120.891 120.500 0.031 0.000 2.854 74 R HA 0.750 5.091 4.340 0.002 0.000 0.271 74 R C -0.687 175.656 176.300 0.071 0.000 0.994 74 R CA -0.841 55.287 56.100 0.046 0.000 0.945 74 R CB 2.229 32.549 30.300 0.033 0.000 1.194 74 R HN 0.037 nan 8.270 nan 0.000 0.476 75 A N 1.360 124.243 122.820 0.106 0.000 2.340 75 A HA 0.397 4.718 4.320 0.002 0.000 0.268 75 A C -0.161 177.452 177.584 0.049 0.000 1.100 75 A CA -0.438 51.659 52.037 0.100 0.000 0.803 75 A CB 0.713 19.800 19.000 0.145 0.000 1.043 75 A HN 0.374 nan 8.150 nan 0.000 0.488 76 V N 3.764 123.692 119.914 0.024 0.000 2.364 76 V HA 0.184 4.305 4.120 0.002 0.000 0.272 76 V C 0.198 176.284 176.094 -0.013 0.000 1.036 76 V CA -0.162 62.139 62.300 0.002 0.000 0.880 76 V CB 0.768 32.585 31.823 -0.011 0.000 0.991 76 V HN 0.710 nan 8.190 nan 0.000 0.460 77 L N 6.327 127.540 121.223 -0.018 0.000 2.319 77 L HA 0.441 4.782 4.340 0.002 0.000 0.280 77 L C 0.427 177.259 176.870 -0.063 0.000 1.099 77 L CA -0.085 54.731 54.840 -0.040 0.000 0.828 77 L CB 0.672 42.713 42.059 -0.031 0.000 1.150 77 L HN 0.581 nan 8.230 nan 0.000 0.442 78 R N 2.928 123.364 120.500 -0.106 0.000 2.320 78 R HA 0.540 4.881 4.340 0.002 0.000 0.319 78 R C -1.162 174.984 176.300 -0.257 0.000 0.969 78 R CA -0.401 55.611 56.100 -0.147 0.000 0.857 78 R CB 1.843 32.059 30.300 -0.140 0.000 1.160 78 R HN 0.310 nan 8.270 nan 0.000 0.491 79 V N 3.114 122.919 119.914 -0.182 0.000 2.715 79 V HA 0.565 4.686 4.120 0.002 0.000 0.310 79 V C -0.342 175.688 176.094 -0.107 0.000 1.054 79 V CA -0.872 61.322 62.300 -0.177 0.000 0.928 79 V CB 2.075 33.849 31.823 -0.080 0.000 1.007 79 V HN 0.638 nan 8.190 nan 0.000 0.437 80 R N 2.851 123.312 120.500 -0.064 0.000 2.510 80 R HA 0.384 4.725 4.340 0.002 0.000 0.294 80 R C -2.070 174.337 176.300 0.179 0.000 1.056 80 R CA -0.599 55.558 56.100 0.094 0.000 0.918 80 R CB 1.354 31.769 30.300 0.191 0.000 1.187 80 R HN 0.771 nan 8.270 nan 0.000 0.437 81 Y N 4.931 125.275 120.300 0.073 0.000 2.341 81 Y HA 0.394 4.945 4.550 0.001 0.000 0.340 81 Y C -1.230 174.755 175.900 0.141 0.000 0.997 81 Y CA -0.217 57.930 58.100 0.079 0.000 1.149 81 Y CB 0.714 39.191 38.460 0.029 0.000 1.171 81 Y HN 0.591 nan 8.280 nan 0.000 0.494 82 H N 7.612 126.440 119.070 -0.403 0.000 2.865 82 H HA 0.395 4.952 4.556 0.001 0.000 0.362 82 H C -1.605 173.474 175.328 -0.416 0.000 1.114 82 H CA -0.930 54.944 56.048 -0.290 0.000 1.208 82 H CB 1.616 31.317 29.762 -0.103 0.000 1.727 82 H HN 0.816 nan 8.280 nan 0.000 0.534 83 M N 3.990 123.050 119.600 -0.901 0.000 2.149 83 M HA 0.139 4.620 4.480 0.002 0.000 0.342 83 M C 0.417 176.294 176.300 -0.705 0.000 1.068 83 M CA -0.912 54.005 55.300 -0.638 0.000 0.991 83 M CB 1.489 33.851 32.600 -0.398 0.000 1.596 83 M HN 0.662 nan 8.290 nan 0.000 0.439 84 T N 0.447 114.712 114.554 -0.480 0.000 2.932 84 T HA 0.142 4.493 4.350 0.002 0.000 0.312 84 T C -2.057 172.297 174.700 -0.576 0.000 1.071 84 T CA -1.178 60.593 62.100 -0.549 0.000 1.128 84 T CB 0.254 68.657 68.868 -0.775 0.000 0.984 84 T HN 0.406 nan 8.240 nan 0.000 0.549 85 P HA -0.007 nan 4.420 nan 0.000 0.221 85 P C 0.496 177.681 177.300 -0.191 0.000 1.145 85 P CA 0.767 63.691 63.100 -0.293 0.000 0.795 85 P CB -0.212 31.394 31.700 -0.157 0.000 0.775 86 F N -2.608 117.334 119.950 -0.014 0.000 2.850 86 F HA 0.435 4.963 4.527 0.001 0.000 0.306 86 F C 1.130 176.924 175.800 -0.011 0.000 1.162 86 F CA -0.750 57.245 58.000 -0.008 0.000 1.327 86 F CB -1.305 37.695 39.000 0.001 0.000 0.953 86 F HN -0.188 nan 8.300 nan 0.000 0.507 87 S N -1.372 114.336 115.700 0.013 0.000 2.524 87 S HA 0.160 4.631 4.470 0.002 0.000 0.216 87 S C 0.821 175.443 174.600 0.037 0.000 0.987 87 S CA 0.526 58.745 58.200 0.033 0.000 0.909 87 S CB -0.669 62.483 63.200 -0.081 0.000 0.781 87 S HN 0.467 nan 8.310 nan 0.000 0.521 88 T N -1.588 112.983 114.554 0.028 0.000 2.910 88 T HA 0.453 4.804 4.350 0.002 0.000 0.287 88 T C -0.015 174.709 174.700 0.041 0.000 1.050 88 T CA -0.695 61.419 62.100 0.024 0.000 1.011 88 T CB 1.201 70.068 68.868 -0.002 0.000 1.195 88 T HN -0.139 nan 8.240 nan 0.000 0.540 89 D N 0.389 120.809 120.400 0.033 0.000 2.219 89 D HA 0.014 4.655 4.640 0.002 0.000 0.205 89 D C 0.262 176.583 176.300 0.035 0.000 0.970 89 D CA 1.213 55.236 54.000 0.037 0.000 0.851 89 D CB 0.455 41.276 40.800 0.034 0.000 0.943 89 D HN 0.584 nan 8.370 nan 0.000 0.488 90 E N 0.408 120.624 120.200 0.026 0.000 2.272 90 E HA 0.228 4.579 4.350 0.002 0.000 0.269 90 E C -0.484 176.127 176.600 0.018 0.000 0.877 90 E CA -0.757 55.658 56.400 0.024 0.000 0.755 90 E CB 2.544 32.255 29.700 0.017 0.000 1.192 90 E HN -0.121 nan 8.360 nan 0.000 0.422 91 R N 2.107 122.623 120.500 0.025 0.000 2.638 91 R HA -0.053 4.288 4.340 0.002 0.000 0.351 91 R C -0.185 176.110 176.300 -0.009 0.000 0.871 91 R CA 0.410 56.522 56.100 0.019 0.000 1.091 91 R CB -0.312 30.007 30.300 0.032 0.000 0.900 91 R HN 0.471 nan 8.270 nan 0.000 0.405 92 K N 4.228 124.607 120.400 -0.037 0.000 2.448 92 K HA -0.044 4.277 4.320 0.002 0.000 0.278 92 K C 0.174 176.738 176.600 -0.060 0.000 1.009 92 K CA -0.143 56.108 56.287 -0.060 0.000 0.995 92 K CB 0.187 32.624 32.500 -0.104 0.000 0.917 92 K HN 0.767 nan 8.250 nan 0.000 0.481 93 N N 3.586 122.263 118.700 -0.038 0.000 2.497 93 N HA 0.053 4.794 4.740 0.002 0.000 0.268 93 N C -1.386 174.114 175.510 -0.017 0.000 1.171 93 N CA -1.734 51.305 53.050 -0.019 0.000 0.948 93 N CB 1.412 39.898 38.487 -0.002 0.000 1.069 93 N HN 0.419 nan 8.380 nan 0.000 0.460 94 P HA -0.087 nan 4.420 nan 0.000 0.216 94 P C -0.031 177.393 177.300 0.207 0.000 1.153 94 P CA 0.750 63.921 63.100 0.117 0.000 0.848 94 P CB -0.084 31.666 31.700 0.084 0.000 0.787 95 A N 1.840 124.718 122.820 0.096 0.000 2.548 95 A HA 0.243 4.564 4.320 0.002 0.000 0.247 95 A C -2.038 175.602 177.584 0.093 0.000 1.067 95 A CA -0.762 51.323 52.037 0.079 0.000 0.757 95 A CB -1.293 17.731 19.000 0.040 0.000 0.996 95 A HN 0.142 nan 8.150 nan 0.000 0.504 96 P HA 0.130 nan 4.420 nan 0.000 0.264 96 P C 0.127 177.471 177.300 0.073 0.000 1.193 96 P CA 0.152 63.327 63.100 0.125 0.000 0.763 96 P CB 0.719 32.496 31.700 0.129 0.000 0.810 97 S N 3.039 118.777 115.700 0.062 0.000 2.669 97 S HA 0.323 4.794 4.470 0.002 0.000 0.270 97 S C 1.262 175.884 174.600 0.036 0.000 1.225 97 S CA -0.657 57.566 58.200 0.038 0.000 0.991 97 S CB 1.145 64.359 63.200 0.024 0.000 0.987 97 S HN 0.289 nan 8.310 nan 0.000 0.552 98 R N 0.410 120.920 120.500 0.018 0.000 2.091 98 R HA -0.096 4.245 4.340 0.002 0.000 0.238 98 R C 2.610 178.911 176.300 0.002 0.000 1.136 98 R CA 1.607 57.712 56.100 0.009 0.000 0.959 98 R CB -0.447 29.853 30.300 -0.001 0.000 0.856 98 R HN 0.712 nan 8.270 nan 0.000 0.437 99 R N 1.510 122.009 120.500 -0.002 0.000 2.096 99 R HA -0.215 4.125 4.340 0.002 0.000 0.240 99 R C 1.752 178.043 176.300 -0.014 0.000 1.139 99 R CA 1.988 58.077 56.100 -0.019 0.000 0.952 99 R CB -0.128 30.165 30.300 -0.012 0.000 0.854 99 R HN 0.345 nan 8.270 nan 0.000 0.436 100 E N -0.015 120.222 120.200 0.062 0.000 2.110 100 E HA -0.180 4.171 4.350 0.002 0.000 0.193 100 E C 2.068 178.734 176.600 0.110 0.000 0.988 100 E CA 1.436 57.937 56.400 0.168 0.000 0.804 100 E CB -0.070 29.755 29.700 0.207 0.000 0.745 100 E HN 0.449 nan 8.360 nan 0.000 0.458 101 I N 0.869 121.473 120.570 0.058 0.000 2.233 101 I HA -0.227 3.944 4.170 0.002 0.000 0.243 101 I C 2.663 178.779 176.117 -0.002 0.000 1.093 101 I CA 0.963 62.286 61.300 0.038 0.000 1.380 101 I CB -0.189 37.828 38.000 0.029 0.000 1.067 101 I HN 0.117 nan 8.210 nan 0.000 0.413 102 E N 1.500 121.684 120.200 -0.028 0.000 2.058 102 E HA -0.235 4.116 4.350 0.002 0.000 0.194 102 E C 2.395 178.940 176.600 -0.091 0.000 0.997 102 E CA 1.386 57.755 56.400 -0.052 0.000 0.801 102 E CB -0.062 29.602 29.700 -0.059 0.000 0.746 102 E HN 0.435 nan 8.360 nan 0.000 0.450 103 L N 0.593 121.719 121.223 -0.162 0.000 2.042 103 L HA -0.201 4.140 4.340 0.002 0.000 0.210 103 L C 2.762 179.512 176.870 -0.200 0.000 1.076 103 L CA 1.219 55.878 54.840 -0.302 0.000 0.749 103 L CB -0.420 41.213 42.059 -0.710 0.000 0.893 103 L HN 0.132 nan 8.230 nan 0.000 0.432 104 S N -0.496 115.162 115.700 -0.071 0.000 2.370 104 S HA -0.240 4.231 4.470 0.002 0.000 0.226 104 S C 1.993 176.586 174.600 -0.012 0.000 1.033 104 S CA 1.486 59.699 58.200 0.022 0.000 1.011 104 S CB -0.182 63.063 63.200 0.076 0.000 0.852 104 S HN 0.323 nan 8.310 nan 0.000 0.457 105 K N 1.084 121.469 120.400 -0.024 0.000 2.001 105 K HA -0.073 4.248 4.320 0.002 0.000 0.208 105 K C 2.036 178.617 176.600 -0.032 0.000 1.048 105 K CA 1.393 57.666 56.287 -0.024 0.000 0.932 105 K CB -0.429 32.058 32.500 -0.022 0.000 0.715 105 K HN 0.206 nan 8.250 nan 0.000 0.437 106 V N 1.943 121.827 119.914 -0.050 0.000 2.324 106 V HA -0.287 3.834 4.120 0.002 0.000 0.250 106 V C 2.378 178.445 176.094 -0.044 0.000 1.060 106 V CA 1.852 64.121 62.300 -0.050 0.000 1.042 106 V CB -0.348 31.430 31.823 -0.075 0.000 0.650 106 V HN 0.318 nan 8.190 nan 0.000 0.450 107 I N -0.816 119.722 120.570 -0.054 0.000 2.202 107 I HA -0.211 3.960 4.170 0.002 0.000 0.242 107 I C 2.748 178.854 176.117 -0.018 0.000 1.091 107 I CA 1.566 62.847 61.300 -0.033 0.000 1.368 107 I CB -0.451 37.539 38.000 -0.017 0.000 1.058 107 I HN 0.190 nan 8.210 nan 0.000 0.410 108 R N 1.162 121.651 120.500 -0.018 0.000 2.094 108 R HA -0.235 4.106 4.340 0.002 0.000 0.239 108 R C 2.190 178.482 176.300 -0.013 0.000 1.137 108 R CA 2.058 58.147 56.100 -0.019 0.000 0.943 108 R CB -0.251 30.036 30.300 -0.023 0.000 0.850 108 R HN 0.390 nan 8.270 nan 0.000 0.433 109 E N -0.276 119.917 120.200 -0.012 0.000 2.070 109 E HA -0.243 4.108 4.350 0.002 0.000 0.197 109 E C 1.965 178.565 176.600 -0.000 0.000 1.004 109 E CA 1.331 57.728 56.400 -0.005 0.000 0.805 109 E CB -0.192 29.505 29.700 -0.006 0.000 0.744 109 E HN 0.488 nan 8.360 nan 0.000 0.451 110 A N 1.233 124.052 122.820 -0.002 0.000 1.892 110 A HA -0.212 4.109 4.320 0.002 0.000 0.218 110 A C 2.219 179.807 177.584 0.006 0.000 1.188 110 A CA 1.420 53.460 52.037 0.004 0.000 0.631 110 A CB -0.768 18.230 19.000 -0.002 0.000 0.822 110 A HN 0.158 nan 8.150 nan 0.000 0.447 111 L N -0.675 120.549 121.223 0.002 0.000 2.141 111 L HA -0.159 4.181 4.340 0.002 0.000 0.209 111 L C 2.506 179.383 176.870 0.011 0.000 1.094 111 L CA 1.246 56.089 54.840 0.006 0.000 0.763 111 L CB -0.598 41.461 42.059 -0.001 0.000 0.908 111 L HN 0.455 nan 8.230 nan 0.000 0.437 112 E N 0.078 120.282 120.200 0.008 0.000 2.209 112 E HA -0.195 4.156 4.350 0.002 0.000 0.196 112 E C 2.213 178.824 176.600 0.017 0.000 0.993 112 E CA 1.576 57.984 56.400 0.013 0.000 0.819 112 E CB -0.098 29.607 29.700 0.007 0.000 0.745 112 E HN 0.586 nan 8.360 nan 0.000 0.477 113 S N -0.059 115.650 115.700 0.015 0.000 2.522 113 S HA 0.153 4.624 4.470 0.002 0.000 0.227 113 S C 1.857 176.468 174.600 0.020 0.000 0.986 113 S CA 0.493 58.703 58.200 0.016 0.000 0.929 113 S CB 0.458 63.666 63.200 0.014 0.000 0.769 113 S HN 0.256 nan 8.310 nan 0.000 0.529 114 A N 1.368 124.202 122.820 0.024 0.000 1.944 114 A HA 0.530 4.851 4.320 0.002 0.000 0.207 114 A C 0.872 178.481 177.584 0.041 0.000 1.265 114 A CA 0.171 52.226 52.037 0.030 0.000 0.712 114 A CB -0.400 18.619 19.000 0.031 0.000 0.915 114 A HN 0.340 nan 8.150 nan 0.000 0.470 115 V N 1.781 121.722 119.914 0.045 0.000 2.655 115 V HA 0.083 4.204 4.120 0.002 0.000 0.300 115 V C 0.236 176.377 176.094 0.078 0.000 1.044 115 V CA 0.114 62.453 62.300 0.065 0.000 1.095 115 V CB 0.835 32.692 31.823 0.058 0.000 0.952 115 V HN 0.418 nan 8.190 nan 0.000 0.485 116 L N 5.817 127.104 121.223 0.107 0.000 2.391 116 L HA 0.093 4.434 4.340 0.002 0.000 0.249 116 L C 1.354 178.304 176.870 0.133 0.000 1.308 116 L CA -0.246 54.647 54.840 0.090 0.000 1.209 116 L CB 0.160 42.256 42.059 0.061 0.000 1.401 116 L HN 0.784 nan 8.230 nan 0.000 0.416 117 V N -2.155 117.831 119.914 0.121 0.000 2.867 117 V HA -0.176 3.945 4.120 0.002 0.000 0.260 117 V C 1.857 178.019 176.094 0.112 0.000 1.099 117 V CA 1.167 63.561 62.300 0.157 0.000 1.122 117 V CB -0.490 31.390 31.823 0.094 0.000 0.708 117 V HN 0.558 nan 8.190 nan 0.000 0.490 118 E N 0.943 121.161 120.200 0.030 0.000 2.204 118 E HA -0.047 4.304 4.350 0.002 0.000 0.194 118 E C 1.827 178.362 176.600 -0.108 0.000 0.989 118 E CA 0.838 57.224 56.400 -0.023 0.000 0.824 118 E CB -0.515 29.165 29.700 -0.033 0.000 0.756 118 E HN 0.490 nan 8.360 nan 0.000 0.477 119 L N -0.636 120.439 121.223 -0.247 0.000 2.265 119 L HA -0.077 4.264 4.340 0.002 0.000 0.215 119 L C 0.220 176.609 176.870 -0.801 0.000 1.117 119 L CA 1.297 55.756 54.840 -0.635 0.000 0.782 119 L CB -0.237 41.217 42.059 -1.008 0.000 0.914 119 L HN 0.063 nan 8.230 nan 0.000 0.441 120 F N -0.716 119.238 119.950 0.007 0.000 2.550 120 F HA 0.402 4.929 4.527 0.002 0.000 0.348 120 F C -2.235 173.569 175.800 0.006 0.000 1.219 120 F CA -2.530 55.475 58.000 0.008 0.000 1.203 120 F CB 0.117 39.123 39.000 0.010 0.000 1.436 120 F HN -0.175 nan 8.300 nan 0.000 0.541 121 P HA 0.224 nan 4.420 nan 0.000 0.274 121 P C 0.394 177.741 177.300 0.079 0.000 1.237 121 P CA -0.101 63.042 63.100 0.071 0.000 0.793 121 P CB 0.702 32.421 31.700 0.032 0.000 0.977 122 R N -2.642 117.892 120.500 0.056 0.000 3.977 122 R HA -0.126 4.215 4.340 0.002 0.000 0.428 122 R C 0.346 176.674 176.300 0.047 0.000 1.079 122 R CA 1.693 57.819 56.100 0.044 0.000 1.269 122 R CB -3.260 27.065 30.300 0.041 0.000 1.856 122 R HN 0.750 nan 8.270 nan 0.000 0.551 123 T N -2.292 112.304 114.554 0.069 0.000 2.925 123 T HA 0.825 5.176 4.350 0.002 0.000 0.285 123 T C 0.064 174.783 174.700 0.032 0.000 1.021 123 T CA -0.175 61.959 62.100 0.057 0.000 1.042 123 T CB 2.664 71.582 68.868 0.085 0.000 1.037 123 T HN 0.347 nan 8.240 nan 0.000 0.481 124 A N 2.675 125.501 122.820 0.009 0.000 2.330 124 A HA 0.759 5.080 4.320 0.002 0.000 0.327 124 A C -0.330 177.241 177.584 -0.021 0.000 1.155 124 A CA -1.049 50.986 52.037 -0.004 0.000 0.803 124 A CB 0.384 19.384 19.000 -0.002 0.000 1.208 124 A HN 0.909 nan 8.150 nan 0.000 0.477 125 I N 2.531 123.078 120.570 -0.038 0.000 2.355 125 I HA 0.236 4.407 4.170 0.002 0.000 0.288 125 I C -0.976 175.105 176.117 -0.060 0.000 0.999 125 I CA -0.612 60.654 61.300 -0.055 0.000 1.163 125 I CB 1.690 39.635 38.000 -0.092 0.000 1.316 125 I HN 0.508 nan 8.210 nan 0.000 0.454 126 D N 6.428 126.819 120.400 -0.014 0.000 2.249 126 D HA 0.345 4.986 4.640 0.002 0.000 0.246 126 D C -0.471 175.726 176.300 -0.171 0.000 1.114 126 D CA -0.052 53.876 54.000 -0.120 0.000 0.854 126 D CB 2.414 43.310 40.800 0.160 0.000 1.132 126 D HN 0.049 nan 8.370 nan 0.000 0.461 127 V N 3.789 123.448 119.914 -0.425 0.000 2.409 127 V HA 0.357 4.478 4.120 0.002 0.000 0.290 127 V C -0.640 175.193 176.094 -0.435 0.000 1.017 127 V CA -0.724 61.419 62.300 -0.262 0.000 0.841 127 V CB 0.499 32.237 31.823 -0.142 0.000 1.003 127 V HN 0.331 nan 8.190 nan 0.000 0.426 128 F N 2.119 122.123 119.950 0.091 0.000 2.458 128 F HA 0.673 5.201 4.527 0.001 0.000 0.336 128 F C 0.619 176.457 175.800 0.063 0.000 1.114 128 F CA -0.405 57.643 58.000 0.079 0.000 0.987 128 F CB 2.299 41.358 39.000 0.097 0.000 1.130 128 F HN 0.281 nan 8.300 nan 0.000 0.458 129 T N 3.122 117.808 114.554 0.219 0.000 2.848 129 T HA 0.401 4.752 4.350 0.002 0.000 0.285 129 T C -1.053 173.682 174.700 0.059 0.000 0.995 129 T CA -0.715 61.455 62.100 0.117 0.000 0.970 129 T CB 1.254 70.180 68.868 0.096 0.000 0.976 129 T HN 0.368 nan 8.240 nan 0.000 0.441 130 E N 2.776 122.991 120.200 0.025 0.000 2.241 130 E HA 0.372 4.723 4.350 0.002 0.000 0.263 130 E C -0.922 175.634 176.600 -0.074 0.000 0.882 130 E CA -0.734 55.653 56.400 -0.023 0.000 0.769 130 E CB 2.243 31.968 29.700 0.042 0.000 1.185 130 E HN 0.411 nan 8.360 nan 0.000 0.415 131 I N 3.480 123.935 120.570 -0.191 0.000 2.352 131 I HA 0.049 4.220 4.170 0.002 0.000 0.290 131 I C 1.367 177.433 176.117 -0.085 0.000 1.036 131 I CA 0.307 61.523 61.300 -0.140 0.000 1.336 131 I CB 0.604 38.476 38.000 -0.212 0.000 1.407 131 I HN 0.512 nan 8.210 nan 0.000 0.497 132 L N 5.030 126.259 121.223 0.010 0.000 2.408 132 L HA 0.236 4.577 4.340 0.002 0.000 0.215 132 L C 0.265 177.205 176.870 0.116 0.000 1.081 132 L CA 0.359 55.254 54.840 0.092 0.000 0.840 132 L CB -0.164 41.977 42.059 0.137 0.000 1.002 132 L HN 0.558 nan 8.230 nan 0.000 0.468 133 Q N -0.155 119.690 119.800 0.075 0.000 2.271 133 Q HA 0.628 4.969 4.340 0.002 0.000 0.268 133 Q C -1.115 174.913 176.000 0.047 0.000 1.021 133 Q CA -0.368 55.478 55.803 0.071 0.000 0.802 133 Q CB 2.779 31.566 28.738 0.081 0.000 1.282 133 Q HN 0.147 nan 8.270 nan 0.000 0.431 134 A N 1.633 124.473 122.820 0.034 0.000 2.274 134 A HA 0.547 4.868 4.320 0.002 0.000 0.309 134 A C -0.551 177.057 177.584 0.040 0.000 1.226 134 A CA -0.195 51.862 52.037 0.033 0.000 0.853 134 A CB 0.532 19.543 19.000 0.018 0.000 1.146 134 A HN 0.757 nan 8.150 nan 0.000 0.518 135 D N 0.841 121.268 120.400 0.045 0.000 3.007 135 D HA 0.474 5.115 4.640 0.002 0.000 0.363 135 D C -0.080 176.244 176.300 0.040 0.000 1.474 135 D CA 1.109 55.136 54.000 0.044 0.000 0.767 135 D CB 0.200 41.032 40.800 0.053 0.000 1.227 135 D HN 1.433 nan 8.370 nan 0.000 0.471 136 A N -0.641 122.198 122.820 0.031 0.000 2.436 136 A HA 0.347 4.668 4.320 0.002 0.000 0.686 136 A C 1.293 178.889 177.584 0.020 0.000 0.139 136 A CA 0.600 52.649 52.037 0.019 0.000 0.026 136 A CB -1.263 17.745 19.000 0.014 0.000 3.974 136 A HN 1.415 nan 8.150 nan 0.000 0.548 137 G N 0.751 109.553 108.800 0.004 0.000 2.221 137 G HA2 -0.029 3.932 3.960 0.002 0.000 0.265 137 G HA3 -0.029 3.932 3.960 0.002 0.000 0.265 137 G C 1.113 176.020 174.900 0.011 0.000 1.041 137 G CA 1.310 46.405 45.100 -0.009 0.000 0.807 137 G HN 2.332 nan 8.290 nan 0.000 0.502 138 S N 0.091 115.823 115.700 0.054 0.000 2.382 138 S HA -0.140 4.331 4.470 0.002 0.000 0.228 138 S C 2.304 177.019 174.600 0.192 0.000 1.027 138 S CA 1.413 59.689 58.200 0.127 0.000 0.991 138 S CB -0.227 63.092 63.200 0.198 0.000 0.823 138 S HN 0.958 nan 8.310 nan 0.000 0.469 139 R N 1.543 122.102 120.500 0.097 0.000 2.148 139 R HA 0.053 4.394 4.340 0.002 0.000 0.227 139 R C 1.867 178.154 176.300 -0.023 0.000 1.103 139 R CA 1.112 57.205 56.100 -0.012 0.000 0.983 139 R CB -0.620 29.545 30.300 -0.225 0.000 0.874 139 R HN 0.368 nan 8.270 nan 0.000 0.451 140 L N 0.745 121.934 121.223 -0.056 0.000 2.127 140 L HA -0.009 4.332 4.340 0.002 0.000 0.203 140 L C 2.512 179.260 176.870 -0.204 0.000 1.080 140 L CA 0.326 55.098 54.840 -0.113 0.000 0.768 140 L CB -0.163 41.828 42.059 -0.113 0.000 0.924 140 L HN -0.060 nan 8.230 nan 0.000 0.444 141 V N -0.683 119.113 119.914 -0.196 0.000 2.343 141 V HA -0.314 3.806 4.120 0.002 0.000 0.247 141 V C 2.749 178.730 176.094 -0.189 0.000 1.051 141 V CA 2.058 64.166 62.300 -0.319 0.000 1.036 141 V CB -0.560 31.206 31.823 -0.093 0.000 0.654 141 V HN 0.544 nan 8.190 nan 0.000 0.451 142 S N 0.158 115.847 115.700 -0.018 0.000 2.353 142 S HA -0.244 4.227 4.470 0.002 0.000 0.222 142 S C 2.017 176.629 174.600 0.021 0.000 1.035 142 S CA 2.239 60.476 58.200 0.062 0.000 1.025 142 S CB -0.441 62.903 63.200 0.241 0.000 0.902 142 S HN 0.434 nan 8.310 nan 0.000 0.440 143 L N 1.198 122.412 121.223 -0.016 0.000 2.046 143 L HA 0.062 4.403 4.340 0.002 0.000 0.208 143 L C 2.453 179.294 176.870 -0.048 0.000 1.077 143 L CA 2.073 56.897 54.840 -0.026 0.000 0.747 143 L CB -0.671 41.363 42.059 -0.042 0.000 0.896 143 L HN 0.422 nan 8.230 nan 0.000 0.432 144 M N -1.025 118.489 119.600 -0.143 0.000 2.132 144 M HA -0.146 4.335 4.480 0.002 0.000 0.263 144 M C 2.324 178.640 176.300 0.027 0.000 1.065 144 M CA 1.619 56.839 55.300 -0.135 0.000 1.122 144 M CB -0.590 31.727 32.600 -0.473 0.000 1.365 144 M HN 0.454 nan 8.290 nan 0.000 0.411 145 A N 0.683 123.520 122.820 0.027 0.000 1.883 145 A HA -0.149 4.172 4.320 0.002 0.000 0.217 145 A C 2.377 180.026 177.584 0.108 0.000 1.186 145 A CA 2.195 54.332 52.037 0.165 0.000 0.624 145 A CB -1.036 18.054 19.000 0.150 0.000 0.822 145 A HN 0.508 nan 8.150 nan 0.000 0.444 146 A N -0.949 121.909 122.820 0.063 0.000 1.858 146 A HA -0.138 4.183 4.320 0.002 0.000 0.216 146 A C 2.498 180.107 177.584 0.042 0.000 1.190 146 A CA 2.319 54.383 52.037 0.045 0.000 0.617 146 A CB -1.206 17.811 19.000 0.029 0.000 0.827 146 A HN 0.595 nan 8.150 nan 0.000 0.443 147 S N -0.537 115.190 115.700 0.046 0.000 2.365 147 S HA -0.167 4.304 4.470 0.002 0.000 0.225 147 S C 1.919 176.559 174.600 0.066 0.000 1.039 147 S CA 1.792 60.024 58.200 0.053 0.000 1.033 147 S CB -0.516 62.720 63.200 0.061 0.000 0.887 147 S HN 0.461 nan 8.310 nan 0.000 0.447 148 L N 0.808 122.086 121.223 0.092 0.000 2.109 148 L HA 0.022 4.363 4.340 0.002 0.000 0.207 148 L C 2.891 179.795 176.870 0.057 0.000 1.086 148 L CA 1.069 55.962 54.840 0.088 0.000 0.760 148 L CB -0.628 41.508 42.059 0.129 0.000 0.910 148 L HN 0.382 nan 8.230 nan 0.000 0.437 149 A N 0.097 122.950 122.820 0.054 0.000 1.933 149 A HA -0.163 4.158 4.320 0.002 0.000 0.218 149 A C 2.277 179.861 177.584 -0.002 0.000 1.175 149 A CA 1.415 53.466 52.037 0.023 0.000 0.628 149 A CB -0.655 18.360 19.000 0.025 0.000 0.814 149 A HN 0.347 nan 8.150 nan 0.000 0.444 150 L N -0.939 120.287 121.223 0.006 0.000 2.056 150 L HA -0.188 4.153 4.340 0.002 0.000 0.207 150 L C 3.117 179.989 176.870 0.002 0.000 1.078 150 L CA 1.073 55.909 54.840 -0.006 0.000 0.749 150 L CB -0.491 41.570 42.059 0.004 0.000 0.901 150 L HN 0.443 nan 8.230 nan 0.000 0.433 151 A N -0.244 122.589 122.820 0.021 0.000 1.902 151 A HA -0.293 4.028 4.320 0.002 0.000 0.217 151 A C 1.948 179.540 177.584 0.014 0.000 1.181 151 A CA 2.116 54.168 52.037 0.026 0.000 0.623 151 A CB -0.661 18.361 19.000 0.037 0.000 0.818 151 A HN 0.448 nan 8.150 nan 0.000 0.443 152 D N -0.155 120.250 120.400 0.009 0.000 2.144 152 D HA -0.021 4.620 4.640 0.002 0.000 0.199 152 D C 1.843 178.134 176.300 -0.016 0.000 0.984 152 D CA 1.378 55.377 54.000 -0.001 0.000 0.834 152 D CB -0.174 40.625 40.800 -0.001 0.000 0.955 152 D HN 0.346 nan 8.370 nan 0.000 0.465 153 A N -0.761 122.042 122.820 -0.029 0.000 2.216 153 A HA 0.306 4.627 4.320 0.002 0.000 0.214 153 A C 1.945 179.509 177.584 -0.033 0.000 1.160 153 A CA 1.299 53.307 52.037 -0.049 0.000 0.725 153 A CB -0.735 18.220 19.000 -0.076 0.000 0.784 153 A HN 0.511 nan 8.150 nan 0.000 0.472 154 G N -1.262 107.532 108.800 -0.009 0.000 2.143 154 G HA2 -0.240 3.721 3.960 0.002 0.000 0.249 154 G HA3 -0.240 3.721 3.960 0.002 0.000 0.249 154 G C 0.118 175.036 174.900 0.030 0.000 0.981 154 G CA 0.257 45.365 45.100 0.013 0.000 0.665 154 G HN 0.488 nan 8.290 nan 0.000 0.528 155 I N 2.520 123.094 120.570 0.008 0.000 2.471 155 I HA 0.279 4.450 4.170 0.002 0.000 0.286 155 I C -1.650 174.520 176.117 0.088 0.000 1.079 155 I CA -1.952 59.364 61.300 0.027 0.000 1.398 155 I CB 1.023 38.991 38.000 -0.054 0.000 1.403 155 I HN -0.086 nan 8.210 nan 0.000 0.530 156 P HA 0.334 nan 4.420 nan 0.000 0.282 156 P C -0.934 176.434 177.300 0.113 0.000 1.262 156 P CA -0.257 62.918 63.100 0.124 0.000 0.773 156 P CB 0.791 32.569 31.700 0.130 0.000 0.879 157 M N 1.873 121.522 119.600 0.081 0.000 2.761 157 M HA 0.458 4.939 4.480 0.002 0.000 0.305 157 M C 1.585 177.920 176.300 0.058 0.000 1.235 157 M CA -0.772 54.570 55.300 0.070 0.000 0.850 157 M CB 2.122 34.760 32.600 0.063 0.000 1.744 157 M HN 0.131 nan 8.290 nan 0.000 0.480 158 R N 0.087 120.616 120.500 0.049 0.000 2.081 158 R HA -0.001 4.340 4.340 0.002 0.000 0.235 158 R C -0.137 176.192 176.300 0.048 0.000 1.131 158 R CA 1.148 57.272 56.100 0.040 0.000 0.960 158 R CB -0.005 30.312 30.300 0.027 0.000 0.856 158 R HN 0.574 nan 8.270 nan 0.000 0.436 159 D N -2.227 118.207 120.400 0.057 0.000 2.671 159 D HA 0.254 4.895 4.640 0.002 0.000 0.273 159 D C -1.282 175.082 176.300 0.107 0.000 1.264 159 D CA -0.620 53.431 54.000 0.085 0.000 0.788 159 D CB 1.104 41.927 40.800 0.038 0.000 1.324 159 D HN -0.181 nan 8.370 nan 0.000 0.424 160 L N 1.089 122.429 121.223 0.194 0.000 2.452 160 L HA 0.415 4.756 4.340 0.002 0.000 0.267 160 L C 0.230 177.189 176.870 0.148 0.000 1.188 160 L CA -0.394 54.566 54.840 0.200 0.000 0.821 160 L CB 0.517 42.753 42.059 0.294 0.000 1.102 160 L HN 0.327 nan 8.230 nan 0.000 0.470 161 I N 1.908 122.542 120.570 0.108 0.000 2.336 161 I HA 0.504 4.675 4.170 0.002 0.000 0.292 161 I C -0.018 176.141 176.117 0.070 0.000 0.991 161 I CA -0.197 61.136 61.300 0.055 0.000 1.227 161 I CB 1.628 39.643 38.000 0.025 0.000 1.366 161 I HN 0.593 nan 8.210 nan 0.000 0.466 162 A N 4.541 127.387 122.820 0.042 0.000 2.386 162 A HA 0.962 5.283 4.320 0.002 0.000 0.311 162 A C -0.385 177.196 177.584 -0.005 0.000 1.068 162 A CA -0.546 51.522 52.037 0.050 0.000 0.743 162 A CB 1.798 20.872 19.000 0.124 0.000 1.258 162 A HN 0.830 nan 8.150 nan 0.000 0.429 163 G N -0.370 108.411 108.800 -0.031 0.000 2.720 163 G HA2 0.717 4.678 3.960 0.002 0.000 0.295 163 G HA3 0.717 4.678 3.960 0.002 0.000 0.295 163 G C -1.156 173.717 174.900 -0.046 0.000 1.437 163 G CA 0.093 45.168 45.100 -0.042 0.000 0.886 163 G HN 1.808 nan 8.290 nan 0.000 0.509 164 V N -1.569 118.324 119.914 -0.034 0.000 3.007 164 V HA 0.925 5.046 4.120 0.002 0.000 0.311 164 V C 0.309 176.377 176.094 -0.044 0.000 1.120 164 V CA -1.064 61.220 62.300 -0.026 0.000 0.980 164 V CB 1.414 33.236 31.823 -0.002 0.000 1.033 164 V HN 1.704 nan 8.190 nan 0.000 0.429 165 A N 2.068 124.867 122.820 -0.036 0.000 2.320 165 A HA 0.759 5.080 4.320 0.002 0.000 0.287 165 A C -0.355 177.214 177.584 -0.025 0.000 1.181 165 A CA -0.437 51.573 52.037 -0.045 0.000 0.831 165 A CB 0.939 19.918 19.000 -0.035 0.000 1.102 165 A HN 1.413 nan 8.150 nan 0.000 0.513 166 V N 2.437 122.331 119.914 -0.034 0.000 2.815 166 V HA 0.922 5.043 4.120 0.002 0.000 0.314 166 V C 0.471 176.563 176.094 -0.004 0.000 1.064 166 V CA 0.656 62.952 62.300 -0.007 0.000 0.952 166 V CB 2.114 33.940 31.823 0.006 0.000 1.020 166 V HN 1.435 nan 8.190 nan 0.000 0.439 167 G N 3.634 112.443 108.800 0.015 0.000 2.663 167 G HA2 0.517 4.478 3.960 0.002 0.000 0.299 167 G HA3 0.517 4.478 3.960 0.002 0.000 0.299 167 G C -1.806 173.115 174.900 0.035 0.000 1.372 167 G CA -0.724 44.389 45.100 0.022 0.000 0.781 167 G HN 0.680 nan 8.290 nan 0.000 0.491 168 K N -0.089 120.335 120.400 0.040 0.000 2.413 168 K HA 0.658 4.979 4.320 0.002 0.000 0.257 168 K C 0.547 177.177 176.600 0.050 0.000 0.946 168 K CA -0.328 55.986 56.287 0.045 0.000 0.823 168 K CB 1.723 34.253 32.500 0.049 0.000 1.109 168 K HN 0.580 nan 8.250 nan 0.000 0.427 169 A N 3.093 125.943 122.820 0.049 0.000 2.536 169 A HA 0.121 4.442 4.320 0.002 0.000 0.219 169 A C 0.129 177.747 177.584 0.056 0.000 1.926 169 A CA 0.530 52.602 52.037 0.058 0.000 0.710 169 A CB -0.133 18.898 19.000 0.052 0.000 1.364 169 A HN 0.709 nan 8.150 nan 0.000 0.522 170 D N -0.360 120.066 120.400 0.043 0.000 3.139 170 D HA 0.418 5.059 4.640 0.002 0.000 0.268 170 D C 0.784 177.103 176.300 0.031 0.000 1.322 170 D CA 0.916 54.937 54.000 0.035 0.000 0.940 170 D CB -0.093 40.720 40.800 0.022 0.000 1.050 170 D HN 0.767 nan 8.370 nan 0.000 0.503 171 G N -0.257 108.564 108.800 0.036 0.000 2.184 171 G HA2 -0.282 3.679 3.960 0.002 0.000 0.264 171 G HA3 -0.282 3.679 3.960 0.002 0.000 0.264 171 G C 0.422 175.341 174.900 0.032 0.000 0.975 171 G CA 0.211 45.332 45.100 0.034 0.000 0.642 171 G HN 0.379 nan 8.290 nan 0.000 0.536 172 V N 1.505 121.438 119.914 0.032 0.000 2.427 172 V HA 0.541 4.662 4.120 0.002 0.000 0.286 172 V C 0.889 177.004 176.094 0.034 0.000 1.034 172 V CA -0.803 61.515 62.300 0.030 0.000 0.893 172 V CB 1.717 33.556 31.823 0.027 0.000 0.982 172 V HN 0.297 nan 8.190 nan 0.000 0.452 173 I N 6.371 126.961 120.570 0.033 0.000 2.471 173 I HA 0.310 4.481 4.170 0.002 0.000 0.286 173 I C 0.066 176.201 176.117 0.031 0.000 1.079 173 I CA 0.401 61.722 61.300 0.035 0.000 1.398 173 I CB 0.453 38.474 38.000 0.036 0.000 1.403 173 I HN 0.586 nan 8.210 nan 0.000 0.530 174 I N 4.732 125.321 120.570 0.032 0.000 2.785 174 I HA 0.613 4.783 4.170 0.002 0.000 0.302 174 I C -1.149 174.986 176.117 0.030 0.000 1.069 174 I CA -1.155 60.164 61.300 0.032 0.000 1.045 174 I CB 2.033 40.054 38.000 0.035 0.000 1.236 174 I HN 0.323 nan 8.210 nan 0.000 0.429 175 L N 3.800 125.042 121.223 0.032 0.000 2.317 175 L HA 0.562 4.903 4.340 0.002 0.000 0.281 175 L C -0.677 176.215 176.870 0.037 0.000 1.024 175 L CA 0.372 55.231 54.840 0.031 0.000 0.810 175 L CB 1.105 43.184 42.059 0.034 0.000 1.240 175 L HN 0.827 nan 8.230 nan 0.000 0.427 176 D N 3.453 123.872 120.400 0.032 0.000 4.478 176 D HA -0.182 4.459 4.640 0.002 0.000 0.238 176 D C -1.150 175.173 176.300 0.039 0.000 1.056 176 D CA 0.716 54.739 54.000 0.038 0.000 1.245 176 D CB -0.173 40.662 40.800 0.058 0.000 0.794 176 D HN 0.518 nan 8.370 nan 0.000 0.394 177 L N 2.848 124.088 121.223 0.029 0.000 2.395 177 L HA 0.323 4.664 4.340 0.002 0.000 0.269 177 L C 1.549 178.443 176.870 0.039 0.000 1.133 177 L CA -0.488 54.371 54.840 0.032 0.000 0.812 177 L CB 0.670 42.742 42.059 0.021 0.000 1.125 177 L HN 0.389 nan 8.230 nan 0.000 0.452 178 N N 0.809 119.538 118.700 0.048 0.000 2.381 178 N HA -0.033 4.708 4.740 0.002 0.000 0.254 178 N C 0.912 176.451 175.510 0.048 0.000 1.264 178 N CA -0.607 52.475 53.050 0.054 0.000 0.942 178 N CB 1.077 39.604 38.487 0.067 0.000 1.190 178 N HN 0.582 nan 8.380 nan 0.000 0.495 179 E N 0.535 120.764 120.200 0.049 0.000 2.070 179 E HA -0.203 4.148 4.350 0.002 0.000 0.197 179 E C 1.403 178.034 176.600 0.051 0.000 1.004 179 E CA 1.773 58.197 56.400 0.039 0.000 0.805 179 E CB -0.281 29.446 29.700 0.045 0.000 0.744 179 E HN 0.607 nan 8.360 nan 0.000 0.451 180 T N 0.900 115.514 114.554 0.100 0.000 2.708 180 T HA -0.143 4.207 4.350 0.002 0.000 0.266 180 T C 1.775 176.601 174.700 0.210 0.000 1.037 180 T CA 1.572 63.789 62.100 0.194 0.000 1.146 180 T CB -0.215 68.769 68.868 0.193 0.000 0.865 180 T HN 0.276 nan 8.240 nan 0.000 0.435 181 E N 0.685 120.966 120.200 0.134 0.000 2.150 181 E HA -0.134 4.217 4.350 0.002 0.000 0.193 181 E C 2.115 178.759 176.600 0.073 0.000 0.985 181 E CA 0.764 57.234 56.400 0.116 0.000 0.814 181 E CB -0.066 29.682 29.700 0.080 0.000 0.752 181 E HN 0.350 nan 8.360 nan 0.000 0.466 182 D N 0.418 120.836 120.400 0.030 0.000 2.117 182 D HA -0.160 4.481 4.640 0.002 0.000 0.197 182 D C 1.919 178.178 176.300 -0.068 0.000 0.987 182 D CA 0.951 54.942 54.000 -0.016 0.000 0.829 182 D CB 0.071 40.856 40.800 -0.026 0.000 0.961 182 D HN 0.152 nan 8.370 nan 0.000 0.460 183 M N -1.469 118.058 119.600 -0.122 0.000 2.156 183 M HA -0.122 4.359 4.480 0.002 0.000 0.264 183 M C 1.199 177.200 176.300 -0.498 0.000 1.067 183 M CA 1.554 56.628 55.300 -0.376 0.000 1.131 183 M CB 0.090 32.384 32.600 -0.510 0.000 1.368 183 M HN 0.052 nan 8.290 nan 0.000 0.416 184 W N -0.745 120.558 121.300 0.006 0.000 2.975 184 W HA 0.360 5.020 4.660 0.001 0.000 0.316 184 W C 1.089 177.611 176.519 0.006 0.000 1.131 184 W CA -0.360 56.989 57.345 0.006 0.000 1.624 184 W CB -0.213 29.251 29.460 0.007 0.000 1.038 184 W HN 0.097 nan 8.180 nan 0.000 0.571 185 G N 0.774 109.683 108.800 0.182 0.000 2.569 185 G HA2 0.109 4.070 3.960 0.002 0.000 0.249 185 G HA3 0.109 4.070 3.960 0.002 0.000 0.249 185 G C 0.322 175.267 174.900 0.075 0.000 1.216 185 G CA -0.269 44.901 45.100 0.117 0.000 0.845 185 G HN 0.119 nan 8.290 nan 0.000 0.568 186 E N 0.006 120.246 120.200 0.066 0.000 2.204 186 E HA 0.185 4.536 4.350 0.002 0.000 0.195 186 E C 1.141 177.760 176.600 0.031 0.000 0.990 186 E CA 1.399 57.827 56.400 0.048 0.000 0.821 186 E CB 0.133 29.861 29.700 0.047 0.000 0.750 186 E HN 0.591 nan 8.360 nan 0.000 0.477 187 A N 0.419 123.257 122.820 0.029 0.000 2.520 187 A HA 0.529 4.850 4.320 0.002 0.000 0.298 187 A C -1.741 175.848 177.584 0.008 0.000 1.051 187 A CA -0.769 51.279 52.037 0.018 0.000 0.690 187 A CB 1.632 20.651 19.000 0.033 0.000 1.281 187 A HN -0.023 nan 8.150 nan 0.000 0.402 188 D N 1.295 121.688 120.400 -0.012 0.000 2.686 188 D HA 0.494 5.135 4.640 0.002 0.000 0.249 188 D C -0.929 175.338 176.300 -0.055 0.000 1.260 188 D CA -0.004 53.979 54.000 -0.029 0.000 0.910 188 D CB 1.072 41.851 40.800 -0.036 0.000 1.323 188 D HN 0.483 nan 8.370 nan 0.000 0.561 189 M N 5.704 125.258 119.600 -0.076 0.000 1.986 189 M HA 0.371 4.852 4.480 0.002 0.000 0.247 189 M C -2.741 173.434 176.300 -0.208 0.000 0.851 189 M CA -1.807 53.401 55.300 -0.152 0.000 0.785 189 M CB 1.670 34.190 32.600 -0.133 0.000 1.554 189 M HN 0.089 nan 8.290 nan 0.000 0.361 190 P HA 0.180 nan 4.420 nan 0.000 0.264 190 P C -1.073 176.050 177.300 -0.296 0.000 1.193 190 P CA 0.464 63.450 63.100 -0.189 0.000 0.763 190 P CB 0.609 32.223 31.700 -0.143 0.000 0.810 191 I N 1.974 122.420 120.570 -0.206 0.000 2.569 191 I HA 0.575 4.746 4.170 0.002 0.000 0.290 191 I C -0.295 175.803 176.117 -0.032 0.000 1.088 191 I CA -0.885 60.322 61.300 -0.155 0.000 1.047 191 I CB 2.309 40.255 38.000 -0.092 0.000 1.237 191 I HN 0.289 nan 8.210 nan 0.000 0.421 192 A N 7.542 130.374 122.820 0.020 0.000 2.374 192 A HA 0.975 5.296 4.320 0.002 0.000 0.317 192 A C -0.790 176.823 177.584 0.047 0.000 1.094 192 A CA -0.606 51.441 52.037 0.017 0.000 0.765 192 A CB 1.908 20.905 19.000 -0.006 0.000 1.268 192 A HN 0.696 nan 8.150 nan 0.000 0.438 193 M N 1.567 121.173 119.600 0.009 0.000 2.550 193 M HA 0.429 4.910 4.480 0.002 0.000 0.292 193 M C -0.976 175.285 176.300 -0.065 0.000 1.221 193 M CA -0.263 55.029 55.300 -0.015 0.000 0.873 193 M CB 2.341 34.915 32.600 -0.043 0.000 1.727 193 M HN 0.688 nan 8.290 nan 0.000 0.459 194 M N 2.749 122.304 119.600 -0.076 0.000 2.365 194 M HA 0.222 4.703 4.480 0.002 0.000 0.350 194 M C -1.876 174.287 176.300 -0.228 0.000 1.274 194 M CA -1.582 53.642 55.300 -0.126 0.000 1.252 194 M CB 0.510 33.076 32.600 -0.058 0.000 1.297 194 M HN 0.219 nan 8.290 nan 0.000 0.438 195 P HA -0.079 nan 4.420 nan 0.000 0.217 195 P C 1.112 178.192 177.300 -0.366 0.000 1.150 195 P CA 1.230 64.041 63.100 -0.480 0.000 0.832 195 P CB 0.277 31.467 31.700 -0.850 0.000 0.787 196 S N -0.768 114.700 115.700 -0.387 0.000 2.402 196 S HA -0.028 4.443 4.470 0.002 0.000 0.229 196 S C 1.583 176.137 174.600 -0.077 0.000 1.021 196 S CA 1.008 59.131 58.200 -0.129 0.000 0.974 196 S CB -0.837 62.367 63.200 0.006 0.000 0.800 196 S HN 0.137 nan 8.310 nan 0.000 0.484 197 L N 0.818 121.989 121.223 -0.086 0.000 2.592 197 L HA 0.249 4.590 4.340 0.002 0.000 0.227 197 L C -0.046 176.794 176.870 -0.050 0.000 1.127 197 L CA -0.045 54.766 54.840 -0.049 0.000 0.884 197 L CB -0.627 41.413 42.059 -0.032 0.000 1.065 197 L HN 0.259 nan 8.230 nan 0.000 0.457 198 N N 0.798 119.452 118.700 -0.077 0.000 2.725 198 N HA -0.180 4.561 4.740 0.002 0.000 0.251 198 N C -0.493 175.000 175.510 -0.028 0.000 1.031 198 N CA 0.173 53.185 53.050 -0.063 0.000 0.720 198 N CB -0.475 37.978 38.487 -0.056 0.000 0.930 198 N HN 0.302 nan 8.380 nan 0.000 0.543 199 Q N 0.567 120.351 119.800 -0.026 0.000 2.331 199 Q HA 0.401 4.742 4.340 0.002 0.000 0.267 199 Q C -0.431 175.588 176.000 0.031 0.000 1.006 199 Q CA -0.575 55.231 55.803 0.005 0.000 0.818 199 Q CB 2.221 30.956 28.738 -0.004 0.000 1.276 199 Q HN 0.092 nan 8.270 nan 0.000 0.450 200 V N 2.429 122.388 119.914 0.074 0.000 2.530 200 V HA 0.195 4.315 4.120 0.002 0.000 0.282 200 V C 0.990 177.137 176.094 0.089 0.000 1.048 200 V CA 0.203 62.579 62.300 0.126 0.000 0.997 200 V CB 1.272 33.223 31.823 0.213 0.000 0.987 200 V HN 0.842 nan 8.190 nan 0.000 0.477 201 T N 4.124 118.730 114.554 0.086 0.000 3.026 201 T HA 0.319 4.670 4.350 0.002 0.000 0.245 201 T C 0.096 174.831 174.700 0.059 0.000 1.004 201 T CA 0.289 62.421 62.100 0.053 0.000 1.069 201 T CB 0.207 69.093 68.868 0.030 0.000 1.005 201 T HN 0.414 nan 8.240 nan 0.000 0.472 202 L N 0.917 122.187 121.223 0.079 0.000 2.431 202 L HA 0.718 5.059 4.340 0.002 0.000 0.266 202 L C -2.126 174.833 176.870 0.147 0.000 0.978 202 L CA -1.078 53.805 54.840 0.072 0.000 0.822 202 L CB 2.317 44.381 42.059 0.007 0.000 1.310 202 L HN 0.169 nan 8.230 nan 0.000 0.409 203 F N 3.731 123.669 119.950 -0.020 0.000 2.689 203 F HA 0.483 5.011 4.527 0.002 0.000 0.332 203 F C -1.173 174.606 175.800 -0.035 0.000 1.209 203 F CA -0.085 57.903 58.000 -0.020 0.000 1.028 203 F CB 1.631 40.616 39.000 -0.025 0.000 1.291 203 F HN 0.484 nan 8.300 nan 0.000 0.500 204 Q N 5.448 125.148 119.800 -0.166 0.000 2.345 204 Q HA 0.639 4.980 4.340 0.002 0.000 0.275 204 Q C -1.998 173.916 176.000 -0.145 0.000 1.063 204 Q CA -1.216 54.551 55.803 -0.060 0.000 0.819 204 Q CB 3.555 32.250 28.738 -0.071 0.000 1.356 204 Q HN 0.647 nan 8.270 nan 0.000 0.418 205 L N 2.212 123.414 121.223 -0.034 0.000 2.381 205 L HA 0.553 4.894 4.340 0.002 0.000 0.274 205 L C -1.758 175.095 176.870 -0.029 0.000 0.988 205 L CA -0.125 54.692 54.840 -0.038 0.000 0.824 205 L CB 1.755 43.825 42.059 0.018 0.000 1.263 205 L HN 0.753 nan 8.230 nan 0.000 0.410 206 N N 3.682 122.360 118.700 -0.038 0.000 2.354 206 N HA 0.933 5.674 4.740 0.002 0.000 0.287 206 N C -0.106 175.390 175.510 -0.024 0.000 1.016 206 N CA -0.111 52.920 53.050 -0.033 0.000 0.871 206 N CB 2.172 40.634 38.487 -0.043 0.000 1.299 206 N HN 1.020 nan 8.380 nan 0.000 0.482 207 G N 0.194 108.983 108.800 -0.018 0.000 2.297 207 G HA2 0.117 4.078 3.960 0.002 0.000 0.209 207 G HA3 0.117 4.078 3.960 0.002 0.000 0.209 207 G C -1.463 173.437 174.900 -0.001 0.000 1.267 207 G CA -0.598 44.497 45.100 -0.008 0.000 1.127 207 G HN 0.764 nan 8.290 nan 0.000 0.498 208 S N -0.404 115.302 115.700 0.011 0.000 2.547 208 S HA 0.848 5.319 4.470 0.002 0.000 0.281 208 S C -0.436 174.183 174.600 0.031 0.000 1.118 208 S CA -0.354 57.854 58.200 0.014 0.000 0.947 208 S CB 1.070 64.278 63.200 0.014 0.000 1.053 208 S HN 0.694 nan 8.310 nan 0.000 0.482 209 M N 2.521 122.141 119.600 0.034 0.000 2.413 209 M HA 0.278 4.759 4.480 0.002 0.000 0.287 209 M C -0.450 175.885 176.300 0.059 0.000 1.186 209 M CA -0.630 54.709 55.300 0.065 0.000 0.927 209 M CB 2.508 35.178 32.600 0.116 0.000 1.715 209 M HN 0.737 nan 8.290 nan 0.000 0.478 210 T N -0.951 113.647 114.554 0.073 0.000 2.913 210 T HA 0.334 4.685 4.350 0.002 0.000 0.297 210 T C -2.185 172.589 174.700 0.123 0.000 1.029 210 T CA -1.330 60.812 62.100 0.071 0.000 1.104 210 T CB 0.759 69.663 68.868 0.061 0.000 0.964 210 T HN 0.355 nan 8.240 nan 0.000 0.532 211 P HA -0.136 nan 4.420 nan 0.000 0.217 211 P C 0.908 178.367 177.300 0.265 0.000 1.151 211 P CA 1.172 64.388 63.100 0.193 0.000 0.849 211 P CB 0.043 31.810 31.700 0.111 0.000 0.787 212 D N -0.503 119.991 120.400 0.156 0.000 2.078 212 D HA -0.150 4.491 4.640 0.002 0.000 0.193 212 D C 1.918 178.288 176.300 0.117 0.000 0.990 212 D CA 1.166 55.237 54.000 0.118 0.000 0.827 212 D CB -0.809 40.038 40.800 0.077 0.000 0.975 212 D HN 0.302 nan 8.370 nan 0.000 0.451 213 E N -0.045 120.227 120.200 0.120 0.000 2.097 213 E HA -0.209 4.142 4.350 0.002 0.000 0.196 213 E C 1.985 178.671 176.600 0.144 0.000 1.000 213 E CA 0.770 57.236 56.400 0.110 0.000 0.804 213 E CB -0.336 29.426 29.700 0.103 0.000 0.740 213 E HN 0.268 nan 8.360 nan 0.000 0.454 214 F N 1.839 121.826 119.950 0.061 0.000 2.065 214 F HA -0.241 4.287 4.527 0.001 0.000 0.298 214 F C 2.219 178.101 175.800 0.137 0.000 1.112 214 F CA 1.767 59.812 58.000 0.075 0.000 1.212 214 F CB -0.167 38.859 39.000 0.044 0.000 0.975 214 F HN -0.229 nan 8.300 nan 0.000 0.476 215 R N -0.230 120.117 120.500 -0.255 0.000 2.115 215 R HA -0.118 4.223 4.340 0.002 0.000 0.230 215 R C 2.343 178.603 176.300 -0.068 0.000 1.111 215 R CA 1.560 57.508 56.100 -0.254 0.000 0.976 215 R CB -0.266 30.004 30.300 -0.049 0.000 0.870 215 R HN 0.503 nan 8.270 nan 0.000 0.445 216 Q N -0.431 119.360 119.800 -0.016 0.000 2.016 216 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 216 Q C 2.197 178.204 176.000 0.012 0.000 0.978 216 Q CA 1.578 57.383 55.803 0.003 0.000 0.833 216 Q CB -0.130 28.620 28.738 0.021 0.000 0.895 216 Q HN 0.334 nan 8.270 nan 0.000 0.427 217 A N 0.611 123.449 122.820 0.030 0.000 1.940 217 A HA -0.223 4.098 4.320 0.002 0.000 0.219 217 A C 1.881 179.518 177.584 0.089 0.000 1.176 217 A CA 1.268 53.335 52.037 0.050 0.000 0.631 217 A CB -0.792 18.246 19.000 0.064 0.000 0.814 217 A HN 0.435 nan 8.150 nan 0.000 0.446 218 F N 1.427 121.285 119.950 -0.153 0.000 2.102 218 F HA -0.155 4.373 4.527 0.002 0.000 0.298 218 F C 1.778 177.523 175.800 -0.093 0.000 1.105 218 F CA 1.795 59.706 58.000 -0.148 0.000 1.239 218 F CB -0.584 38.213 39.000 -0.338 0.000 0.991 218 F HN 0.271 nan 8.300 nan 0.000 0.474 219 D N 0.113 120.441 120.400 -0.120 0.000 2.144 219 D HA -0.171 4.470 4.640 0.002 0.000 0.199 219 D C 2.321 178.550 176.300 -0.120 0.000 0.984 219 D CA 1.215 55.102 54.000 -0.189 0.000 0.834 219 D CB -0.600 40.133 40.800 -0.113 0.000 0.955 219 D HN 0.323 nan 8.370 nan 0.000 0.465 220 L N 0.888 122.080 121.223 -0.052 0.000 2.056 220 L HA -0.014 4.327 4.340 0.002 0.000 0.207 220 L C 2.154 179.011 176.870 -0.022 0.000 1.078 220 L CA 1.645 56.470 54.840 -0.026 0.000 0.749 220 L CB -0.749 41.309 42.059 -0.000 0.000 0.901 220 L HN -0.037 nan 8.230 nan 0.000 0.433 221 A N -0.864 121.952 122.820 -0.005 0.000 1.917 221 A HA -0.205 4.116 4.320 0.002 0.000 0.219 221 A C 2.253 179.821 177.584 -0.026 0.000 1.182 221 A CA 2.297 54.339 52.037 0.008 0.000 0.633 221 A CB -1.248 17.794 19.000 0.070 0.000 0.819 221 A HN 0.334 nan 8.150 nan 0.000 0.448 222 V N -0.038 119.823 119.914 -0.088 0.000 2.255 222 V HA -0.326 3.795 4.120 0.002 0.000 0.247 222 V C 2.457 178.509 176.094 -0.070 0.000 1.051 222 V CA 2.506 64.738 62.300 -0.113 0.000 1.018 222 V CB -0.793 30.907 31.823 -0.206 0.000 0.641 222 V HN 0.569 nan 8.190 nan 0.000 0.445 223 K N 0.194 120.557 120.400 -0.061 0.000 2.074 223 K HA -0.165 4.156 4.320 0.002 0.000 0.209 223 K C 2.241 178.832 176.600 -0.016 0.000 1.048 223 K CA 1.615 57.882 56.287 -0.034 0.000 0.926 223 K CB -0.757 31.727 32.500 -0.027 0.000 0.713 223 K HN 0.579 nan 8.250 nan 0.000 0.444 224 G N 1.409 110.204 108.800 -0.010 0.000 2.433 224 G HA2 -0.254 3.707 3.960 0.002 0.000 0.216 224 G HA3 -0.254 3.707 3.960 0.002 0.000 0.216 224 G C 1.504 176.404 174.900 -0.001 0.000 1.186 224 G CA 0.902 46.004 45.100 0.002 0.000 0.779 224 G HN 0.159 nan 8.290 nan 0.000 0.543 225 I N 1.305 121.873 120.570 -0.003 0.000 2.194 225 I HA -0.254 3.916 4.170 0.002 0.000 0.246 225 I C 2.532 178.668 176.117 0.031 0.000 1.093 225 I CA 1.080 62.384 61.300 0.006 0.000 1.355 225 I CB -0.188 37.802 38.000 -0.017 0.000 1.046 225 I HN 0.109 nan 8.210 nan 0.000 0.413 226 N N 0.837 119.546 118.700 0.015 0.000 2.120 226 N HA -0.131 4.609 4.740 0.002 0.000 0.188 226 N C 1.898 177.444 175.510 0.060 0.000 1.024 226 N CA 1.463 54.547 53.050 0.057 0.000 0.852 226 N CB -0.348 38.151 38.487 0.021 0.000 1.003 226 N HN 0.372 nan 8.380 nan 0.000 0.424 227 I N 1.085 121.650 120.570 -0.009 0.000 2.226 227 I HA -0.218 3.953 4.170 0.002 0.000 0.245 227 I C 2.044 178.075 176.117 -0.143 0.000 1.100 227 I CA 0.902 62.147 61.300 -0.090 0.000 1.374 227 I CB -0.242 37.684 38.000 -0.123 0.000 1.057 227 I HN 0.026 nan 8.210 nan 0.000 0.413 228 I N -0.325 120.202 120.570 -0.073 0.000 2.179 228 I HA -0.341 3.830 4.170 0.002 0.000 0.242 228 I C 2.644 178.796 176.117 0.058 0.000 1.088 228 I CA 1.532 62.821 61.300 -0.019 0.000 1.357 228 I CB -0.569 37.475 38.000 0.074 0.000 1.051 228 I HN 0.201 nan 8.210 nan 0.000 0.409 229 Y N 2.411 122.693 120.300 -0.030 0.000 2.193 229 Y HA -0.288 4.263 4.550 0.001 0.000 0.285 229 Y C 2.375 178.256 175.900 -0.031 0.000 1.166 229 Y CA 1.571 59.663 58.100 -0.014 0.000 1.181 229 Y CB -0.522 37.930 38.460 -0.015 0.000 0.976 229 Y HN 0.225 nan 8.280 nan 0.000 0.520 230 N N 0.173 118.799 118.700 -0.123 0.000 2.188 230 N HA -0.136 4.605 4.740 0.002 0.000 0.184 230 N C 1.880 177.274 175.510 -0.193 0.000 1.018 230 N CA 1.587 54.518 53.050 -0.199 0.000 0.858 230 N CB -0.379 38.040 38.487 -0.114 0.000 0.989 230 N HN 0.419 nan 8.380 nan 0.000 0.426 231 L N 1.195 122.313 121.223 -0.175 0.000 2.156 231 L HA -0.061 4.280 4.340 0.002 0.000 0.208 231 L C 2.140 178.921 176.870 -0.148 0.000 1.095 231 L CA 0.909 55.644 54.840 -0.175 0.000 0.770 231 L CB -0.323 41.602 42.059 -0.222 0.000 0.914 231 L HN 0.114 nan 8.230 nan 0.000 0.439 232 E N 0.051 120.183 120.200 -0.115 0.000 2.051 232 E HA -0.188 4.163 4.350 0.002 0.000 0.192 232 E C 2.369 178.891 176.600 -0.130 0.000 0.991 232 E CA 0.772 57.131 56.400 -0.069 0.000 0.799 232 E CB -0.037 29.680 29.700 0.029 0.000 0.748 232 E HN 0.326 nan 8.360 nan 0.000 0.449 233 R N 0.693 121.045 120.500 -0.246 0.000 2.103 233 R HA -0.191 4.150 4.340 0.002 0.000 0.242 233 R C 2.290 178.509 176.300 -0.135 0.000 1.142 233 R CA 1.398 57.362 56.100 -0.226 0.000 0.960 233 R CB -0.184 29.927 30.300 -0.316 0.000 0.858 233 R HN 0.095 nan 8.270 nan 0.000 0.439 234 E N 0.566 120.688 120.200 -0.130 0.000 2.072 234 E HA -0.080 4.271 4.350 0.002 0.000 0.191 234 E C 1.703 178.259 176.600 -0.074 0.000 0.985 234 E CA 1.570 57.914 56.400 -0.094 0.000 0.801 234 E CB -0.207 29.434 29.700 -0.098 0.000 0.750 234 E HN 0.286 nan 8.360 nan 0.000 0.452 235 A N 0.172 122.941 122.820 -0.086 0.000 2.019 235 A HA -0.126 4.194 4.320 0.002 0.000 0.219 235 A C 2.128 179.695 177.584 -0.028 0.000 1.164 235 A CA 1.297 53.297 52.037 -0.063 0.000 0.644 235 A CB -0.596 18.353 19.000 -0.085 0.000 0.805 235 A HN 0.342 nan 8.150 nan 0.000 0.449 236 L N -0.631 120.571 121.223 -0.035 0.000 2.027 236 L HA -0.079 4.262 4.340 0.002 0.000 0.206 236 L C 2.356 179.218 176.870 -0.014 0.000 1.074 236 L CA 2.094 56.922 54.840 -0.019 0.000 0.745 236 L CB -0.451 41.591 42.059 -0.028 0.000 0.898 236 L HN 0.303 nan 8.230 nan 0.000 0.433 237 K N -1.066 119.320 120.400 -0.023 0.000 2.001 237 K HA -0.062 4.259 4.320 0.002 0.000 0.208 237 K C 1.915 178.513 176.600 -0.002 0.000 1.048 237 K CA 1.626 57.904 56.287 -0.015 0.000 0.932 237 K CB -0.209 32.277 32.500 -0.023 0.000 0.715 237 K HN 0.400 nan 8.250 nan 0.000 0.437 238 S N -0.350 115.350 115.700 0.001 0.000 2.556 238 S HA 0.187 4.658 4.470 0.002 0.000 0.216 238 S C 0.547 175.178 174.600 0.051 0.000 0.970 238 S CA 0.036 58.249 58.200 0.023 0.000 0.912 238 S CB 0.363 63.576 63.200 0.022 0.000 0.790 238 S HN 0.164 nan 8.310 nan 0.000 0.504 239 K N -1.063 119.363 120.400 0.043 0.000 3.548 239 K HA -0.208 4.113 4.320 0.002 0.000 0.310 239 K C -0.713 175.977 176.600 0.151 0.000 1.282 239 K CA 1.676 58.003 56.287 0.066 0.000 1.008 239 K CB -1.739 30.790 32.500 0.049 0.000 1.265 239 K HN 0.721 nan 8.250 nan 0.000 0.430 240 Y N -1.114 119.164 120.300 -0.036 0.000 2.399 240 Y HA 0.535 5.086 4.550 0.001 0.000 0.327 240 Y C -1.508 174.366 175.900 -0.044 0.000 1.111 240 Y CA -1.122 56.953 58.100 -0.040 0.000 1.047 240 Y CB 1.736 40.179 38.460 -0.028 0.000 1.259 240 Y HN -0.232 nan 8.280 nan 0.000 0.434 241 V N 5.895 125.440 119.914 -0.614 0.000 2.733 241 V HA 0.495 4.616 4.120 0.002 0.000 0.306 241 V C -1.035 174.713 176.094 -0.576 0.000 1.084 241 V CA -0.813 61.198 62.300 -0.481 0.000 0.905 241 V CB 2.173 33.834 31.823 -0.269 0.000 1.010 241 V HN 0.779 nan 8.190 nan 0.000 0.424 242 E N 3.115 123.082 120.200 -0.387 0.000 2.288 242 E HA 0.642 4.993 4.350 0.002 0.000 0.268 242 E C -1.816 174.781 176.600 -0.004 0.000 0.885 242 E CA -0.674 55.597 56.400 -0.215 0.000 0.767 242 E CB 3.084 32.661 29.700 -0.205 0.000 1.220 242 E HN 0.516 nan 8.360 nan 0.000 0.427 243 F N 1.445 121.313 119.950 -0.136 0.000 2.831 243 F HA 0.392 4.919 4.527 0.001 0.000 0.346 243 F C -0.514 175.255 175.800 -0.052 0.000 1.224 243 F CA -0.567 57.382 58.000 -0.085 0.000 1.048 243 F CB 0.435 39.387 39.000 -0.080 0.000 1.339 243 F HN 0.393 nan 8.300 nan 0.000 0.514 244 K N 4.487 124.574 120.400 -0.521 0.000 2.382 244 K HA 0.271 4.592 4.320 0.002 0.000 0.275 244 K C 0.177 176.252 176.600 -0.876 0.000 1.009 244 K CA -0.238 55.755 56.287 -0.491 0.000 0.970 244 K CB -0.004 32.315 32.500 -0.302 0.000 0.934 244 K HN 0.796 nan 8.250 nan 0.000 0.479 245 E N 0.747 120.661 120.200 -0.477 0.000 2.534 245 E HA 0.099 4.449 4.350 0.002 0.000 0.264 245 E C -0.066 176.349 176.600 -0.307 0.000 0.981 245 E CA 0.717 56.925 56.400 -0.320 0.000 0.948 245 E CB 0.408 30.048 29.700 -0.100 0.000 0.934 245 E HN 0.679 nan 8.360 nan 0.000 0.459 246 E N 0.700 120.845 120.200 -0.092 0.000 2.392 246 E HA 0.381 4.732 4.350 0.002 0.000 0.279 246 E C -0.931 175.743 176.600 0.124 0.000 0.964 246 E CA -0.647 55.772 56.400 0.032 0.000 0.777 246 E CB 1.321 31.088 29.700 0.110 0.000 1.249 246 E HN 0.431 nan 8.360 nan 0.000 0.449 247 G N 1.962 110.809 108.800 0.078 0.000 2.398 247 G HA2 0.323 4.284 3.960 0.002 0.000 0.246 247 G HA3 0.323 4.284 3.960 0.002 0.000 0.246 247 G C 0.248 175.199 174.900 0.085 0.000 1.289 247 G CA -0.243 44.899 45.100 0.071 0.000 0.869 247 G HN 0.445 nan 8.290 nan 0.000 0.543 248 V N 0.000 119.956 119.914 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 62.331 62.300 0.052 0.000 1.235 248 V CB 0.000 31.842 31.823 0.032 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556