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 2c39_1_J 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 0.000 176.358 176.600 -0.404 0.000 1.382 8 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 8 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 9 R N 1.341 121.437 120.500 -0.674 0.000 2.873 9 R HA 0.221 4.561 4.340 0.000 0.000 0.267 9 R C -1.859 174.051 176.300 -0.651 0.000 1.009 9 R CA -0.513 54.905 56.100 -1.136 0.000 1.152 9 R CB -0.485 29.299 30.300 -0.861 0.000 1.047 9 R HN 0.305 nan 8.270 nan 0.000 0.470 10 P HA 0.220 nan 4.420 nan 0.000 0.287 10 P C -1.400 175.771 177.300 -0.216 0.000 1.290 10 P CA -1.015 61.894 63.100 -0.318 0.000 0.889 10 P CB 0.914 32.474 31.700 -0.233 0.000 1.190 11 K N 1.086 121.411 120.400 -0.125 0.000 2.395 11 K HA 0.076 4.396 4.320 0.000 0.000 0.283 11 K C 1.185 177.760 176.600 -0.041 0.000 1.068 11 K CA 0.054 56.298 56.287 -0.072 0.000 1.039 11 K CB -0.424 32.046 32.500 -0.050 0.000 0.924 11 K HN 0.388 nan 8.250 nan 0.000 0.468 12 L N 4.315 125.525 121.223 -0.022 0.000 2.109 12 L HA -0.009 4.331 4.340 0.000 0.000 0.207 12 L C 0.480 177.362 176.870 0.020 0.000 1.086 12 L CA 0.962 55.812 54.840 0.017 0.000 0.760 12 L CB 0.120 42.207 42.059 0.045 0.000 0.910 12 L HN 0.603 nan 8.230 nan 0.000 0.437 13 I N 0.224 120.801 120.570 0.011 0.000 2.468 13 I HA 0.203 4.373 4.170 0.000 0.000 0.284 13 I C -0.557 175.562 176.117 0.003 0.000 1.038 13 I CA -0.571 60.735 61.300 0.011 0.000 1.083 13 I CB 1.605 39.615 38.000 0.016 0.000 1.223 13 I HN -0.087 nan 8.210 nan 0.000 0.443 14 L N 4.580 125.804 121.223 0.001 0.000 2.483 14 L HA 0.082 4.422 4.340 0.000 0.000 0.276 14 L C 0.797 177.666 176.870 -0.001 0.000 1.213 14 L CA -0.479 54.359 54.840 -0.003 0.000 0.843 14 L CB 0.140 42.197 42.059 -0.003 0.000 1.107 14 L HN 0.640 nan 8.230 nan 0.000 0.487 15 D N 1.872 122.270 120.400 -0.004 0.000 2.821 15 D HA -0.100 4.540 4.640 0.000 0.000 0.224 15 D C 0.031 176.330 176.300 -0.000 0.000 1.071 15 D CA 0.262 54.260 54.000 -0.002 0.000 1.182 15 D CB -0.368 40.429 40.800 -0.004 0.000 1.161 15 D HN 0.768 nan 8.370 nan 0.000 0.449 16 D N -2.140 118.261 120.400 0.001 0.000 2.411 16 D HA 0.065 4.705 4.640 0.000 0.000 0.374 16 D C 1.327 177.630 176.300 0.004 0.000 1.187 16 D CA 0.146 54.147 54.000 0.002 0.000 0.928 16 D CB -0.184 40.617 40.800 0.001 0.000 1.402 16 D HN 0.360 nan 8.370 nan 0.000 0.478 17 G N 1.268 110.072 108.800 0.006 0.000 2.144 17 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 17 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 17 G C -0.179 174.727 174.900 0.010 0.000 0.988 17 G CA -0.080 45.025 45.100 0.009 0.000 0.659 17 G HN 0.327 nan 8.290 nan 0.000 0.522 18 K N 0.577 120.982 120.400 0.009 0.000 2.292 18 K HA 0.546 4.866 4.320 0.000 0.000 0.257 18 K C 0.805 177.413 176.600 0.012 0.000 0.940 18 K CA -0.903 55.390 56.287 0.010 0.000 0.811 18 K CB 1.784 34.288 32.500 0.007 0.000 1.120 18 K HN 0.198 nan 8.250 nan 0.000 0.428 19 R N -0.035 120.475 120.500 0.017 0.000 2.783 19 R HA 0.050 4.390 4.340 0.000 0.000 0.276 19 R C 1.468 177.780 176.300 0.021 0.000 1.223 19 R CA 0.149 56.262 56.100 0.022 0.000 1.173 19 R CB 0.155 30.472 30.300 0.029 0.000 1.157 19 R HN 0.726 nan 8.270 nan 0.000 0.600 20 T N -1.055 113.516 114.554 0.027 0.000 2.803 20 T HA -0.154 4.196 4.350 0.000 0.000 0.269 20 T C 0.987 175.702 174.700 0.025 0.000 1.052 20 T CA 1.547 63.663 62.100 0.027 0.000 1.136 20 T CB -0.275 68.617 68.868 0.040 0.000 0.864 20 T HN 0.705 nan 8.240 nan 0.000 0.467 21 D N 0.763 121.179 120.400 0.028 0.000 2.388 21 D HA 0.276 4.916 4.640 0.000 0.000 0.221 21 D C 1.429 177.739 176.300 0.016 0.000 1.133 21 D CA 0.164 54.178 54.000 0.024 0.000 0.831 21 D CB -0.628 40.189 40.800 0.029 0.000 0.962 21 D HN 0.529 nan 8.370 nan 0.000 0.502 22 G N 0.750 109.558 108.800 0.014 0.000 2.148 22 G HA2 -0.329 3.631 3.960 0.000 0.000 0.254 22 G HA3 -0.329 3.631 3.960 0.000 0.000 0.254 22 G C 0.203 175.108 174.900 0.008 0.000 0.981 22 G CA -0.120 44.985 45.100 0.008 0.000 0.670 22 G HN 0.449 nan 8.290 nan 0.000 0.528 23 R N 0.279 120.787 120.500 0.014 0.000 2.457 23 R HA 0.471 4.811 4.340 0.000 0.000 0.284 23 R C 0.698 177.009 176.300 0.018 0.000 1.024 23 R CA -0.600 55.509 56.100 0.016 0.000 1.025 23 R CB 0.906 31.220 30.300 0.023 0.000 1.063 23 R HN 0.202 nan 8.270 nan 0.000 0.493 24 K N 2.339 122.749 120.400 0.017 0.000 2.180 24 K HA 0.063 4.383 4.320 0.000 0.000 0.251 24 K C -1.636 174.979 176.600 0.025 0.000 1.014 24 K CA -1.422 54.876 56.287 0.019 0.000 0.913 24 K CB 0.458 32.968 32.500 0.017 0.000 1.008 24 K HN 0.267 nan 8.250 nan 0.000 0.490 25 P HA -0.105 nan 4.420 nan 0.000 0.225 25 P C 0.077 177.396 177.300 0.031 0.000 1.148 25 P CA 1.388 64.505 63.100 0.028 0.000 0.779 25 P CB 0.057 31.772 31.700 0.025 0.000 0.780 26 D N -0.569 119.849 120.400 0.030 0.000 2.615 26 D HA 0.152 4.792 4.640 0.000 0.000 0.236 26 D C -0.011 176.316 176.300 0.045 0.000 1.233 26 D CA -0.233 53.787 54.000 0.034 0.000 0.829 26 D CB -0.300 40.517 40.800 0.028 0.000 1.024 26 D HN 0.223 nan 8.370 nan 0.000 0.490 27 E N -0.321 119.909 120.200 0.049 0.000 2.248 27 E HA 0.553 4.903 4.350 0.000 0.000 0.267 27 E C -0.501 176.146 176.600 0.078 0.000 0.877 27 E CA -0.604 55.833 56.400 0.062 0.000 0.759 27 E CB 2.886 32.611 29.700 0.041 0.000 1.182 27 E HN 0.280 nan 8.360 nan 0.000 0.418 28 L N 2.291 123.586 121.223 0.120 0.000 2.453 28 L HA 0.362 4.702 4.340 0.000 0.000 0.261 28 L C 0.942 177.886 176.870 0.124 0.000 1.179 28 L CA -0.352 54.577 54.840 0.147 0.000 0.813 28 L CB 0.388 42.589 42.059 0.236 0.000 1.110 28 L HN 0.359 nan 8.230 nan 0.000 0.466 29 R N 0.123 120.696 120.500 0.121 0.000 2.738 29 R HA 0.184 4.524 4.340 0.000 0.000 0.275 29 R C 0.094 176.463 176.300 0.116 0.000 1.121 29 R CA -0.454 55.703 56.100 0.094 0.000 1.207 29 R CB 0.565 30.920 30.300 0.092 0.000 1.141 29 R HN 0.765 nan 8.270 nan 0.000 0.571 30 S N 0.448 116.183 115.700 0.059 0.000 2.562 30 S HA 0.237 4.707 4.470 0.000 0.000 0.281 30 S C 0.187 174.853 174.600 0.111 0.000 1.333 30 S CA -0.444 57.781 58.200 0.042 0.000 1.052 30 S CB 0.348 63.535 63.200 -0.022 0.000 0.884 30 S HN 0.360 nan 8.310 nan 0.000 0.506 31 I N 1.696 122.364 120.570 0.163 0.000 2.474 31 I HA 0.498 4.668 4.170 0.000 0.000 0.294 31 I C -0.113 175.949 176.117 -0.092 0.000 1.005 31 I CA -0.480 60.851 61.300 0.050 0.000 1.113 31 I CB 2.010 40.056 38.000 0.076 0.000 1.289 31 I HN 0.701 nan 8.210 nan 0.000 0.436 32 K N 7.303 127.562 120.400 -0.235 0.000 2.471 32 K HA 0.699 5.019 4.320 0.000 0.000 0.252 32 K C -1.731 174.617 176.600 -0.420 0.000 0.938 32 K CA -0.437 55.684 56.287 -0.277 0.000 0.796 32 K CB 1.532 33.949 32.500 -0.138 0.000 1.161 32 K HN 0.534 nan 8.250 nan 0.000 0.425 33 I N 4.190 124.513 120.570 -0.412 0.000 2.498 33 I HA 0.299 4.469 4.170 0.000 0.000 0.290 33 I C -0.648 175.402 176.117 -0.112 0.000 1.032 33 I CA -0.663 60.437 61.300 -0.332 0.000 1.073 33 I CB 2.036 39.818 38.000 -0.364 0.000 1.251 33 I HN 0.636 nan 8.210 nan 0.000 0.426 34 E N 6.440 126.660 120.200 0.034 0.000 2.317 34 E HA 0.748 5.098 4.350 0.000 0.000 0.270 34 E C -1.687 174.969 176.600 0.092 0.000 0.885 34 E CA -0.974 55.520 56.400 0.155 0.000 0.760 34 E CB 2.961 32.815 29.700 0.256 0.000 1.227 34 E HN 0.244 nan 8.360 nan 0.000 0.434 35 L N 0.672 121.945 121.223 0.084 0.000 2.333 35 L HA 0.554 4.894 4.340 0.000 0.000 0.269 35 L C 0.866 177.758 176.870 0.037 0.000 1.010 35 L CA 0.359 55.231 54.840 0.054 0.000 0.818 35 L CB 1.859 43.944 42.059 0.044 0.000 1.306 35 L HN 0.945 nan 8.230 nan 0.000 0.430 36 G N 1.478 110.291 108.800 0.023 0.000 2.323 36 G HA2 -0.224 3.736 3.960 0.000 0.000 0.292 36 G HA3 -0.224 3.736 3.960 0.000 0.000 0.292 36 G C 0.611 175.516 174.900 0.009 0.000 1.040 36 G CA 0.568 45.673 45.100 0.009 0.000 0.942 36 G HN 0.563 nan 8.290 nan 0.000 0.506 37 V N -0.520 119.403 119.914 0.015 0.000 2.951 37 V HA 0.325 4.445 4.120 0.000 0.000 0.255 37 V C 1.421 177.522 176.094 0.012 0.000 1.088 37 V CA 1.137 63.446 62.300 0.014 0.000 1.109 37 V CB -0.012 31.828 31.823 0.028 0.000 0.724 37 V HN 0.430 nan 8.190 nan 0.000 0.471 38 L N 0.885 122.113 121.223 0.009 0.000 2.264 38 L HA 0.378 4.718 4.340 0.000 0.000 0.289 38 L C 1.164 178.040 176.870 0.010 0.000 1.044 38 L CA -0.554 54.293 54.840 0.012 0.000 0.807 38 L CB 1.280 43.345 42.059 0.010 0.000 1.192 38 L HN 0.000 nan 8.230 nan 0.000 0.425 39 K N 1.542 121.953 120.400 0.018 0.000 2.057 39 K HA -0.062 4.258 4.320 0.000 0.000 0.207 39 K C 1.365 177.986 176.600 0.035 0.000 1.049 39 K CA 1.426 57.725 56.287 0.020 0.000 0.931 39 K CB 0.011 32.522 32.500 0.017 0.000 0.714 39 K HN 0.469 nan 8.250 nan 0.000 0.440 40 N N 0.148 118.884 118.700 0.060 0.000 2.398 40 N HA 0.069 4.809 4.740 0.000 0.000 0.188 40 N C -0.199 175.427 175.510 0.194 0.000 1.122 40 N CA 0.177 53.289 53.050 0.103 0.000 0.866 40 N CB 0.462 39.008 38.487 0.097 0.000 0.970 40 N HN 0.070 nan 8.380 nan 0.000 0.462 41 A N 0.324 123.199 122.820 0.092 0.000 2.264 41 A HA 0.297 4.617 4.320 0.000 0.000 0.304 41 A C 0.592 178.125 177.584 -0.085 0.000 1.100 41 A CA -0.424 51.551 52.037 -0.103 0.000 0.839 41 A CB 0.846 19.639 19.000 -0.345 0.000 1.121 41 A HN -0.092 nan 8.150 nan 0.000 0.496 42 D N 0.037 120.349 120.400 -0.146 0.000 2.194 42 D HA 0.226 4.866 4.640 0.000 0.000 0.204 42 D C 0.784 177.033 176.300 -0.085 0.000 0.964 42 D CA 1.926 55.883 54.000 -0.070 0.000 0.846 42 D CB 0.232 41.005 40.800 -0.046 0.000 0.962 42 D HN 0.732 nan 8.370 nan 0.000 0.490 43 G N -0.889 107.829 108.800 -0.137 0.000 2.759 43 G HA2 0.520 4.480 3.960 0.000 0.000 0.297 43 G HA3 0.520 4.480 3.960 0.000 0.000 0.297 43 G C -1.166 173.672 174.900 -0.105 0.000 1.434 43 G CA -0.456 44.590 45.100 -0.089 0.000 0.980 43 G HN 0.049 nan 8.290 nan 0.000 0.531 44 S N -0.672 114.997 115.700 -0.052 0.000 2.588 44 S HA 0.966 5.436 4.470 0.000 0.000 0.275 44 S C -0.541 174.067 174.600 0.015 0.000 1.130 44 S CA -0.380 57.803 58.200 -0.029 0.000 0.855 44 S CB 2.146 65.327 63.200 -0.030 0.000 1.116 44 S HN 2.379 nan 8.310 nan 0.000 0.472 45 A N 0.995 123.839 122.820 0.041 0.000 2.577 45 A HA 0.714 5.034 4.320 0.000 0.000 0.297 45 A C -1.479 176.165 177.584 0.101 0.000 1.060 45 A CA -0.753 51.330 52.037 0.076 0.000 0.697 45 A CB 0.836 19.896 19.000 0.099 0.000 1.281 45 A HN 0.848 nan 8.150 nan 0.000 0.402 46 I N 1.558 122.193 120.570 0.108 0.000 2.354 46 I HA 0.487 4.657 4.170 0.000 0.000 0.292 46 I C -0.906 175.305 176.117 0.156 0.000 0.989 46 I CA -0.344 61.031 61.300 0.125 0.000 1.188 46 I CB 1.523 39.581 38.000 0.097 0.000 1.342 46 I HN 0.660 nan 8.210 nan 0.000 0.457 47 F N 5.422 125.399 119.950 0.045 0.000 2.507 47 F HA 0.463 4.990 4.527 0.000 0.000 0.325 47 F C -0.462 175.364 175.800 0.044 0.000 1.116 47 F CA -0.349 57.675 58.000 0.040 0.000 0.930 47 F CB 1.482 40.505 39.000 0.038 0.000 1.146 47 F HN 0.415 nan 8.300 nan 0.000 0.447 48 E N 7.064 127.327 120.200 0.105 0.000 2.218 48 E HA 0.337 4.687 4.350 0.000 0.000 0.263 48 E C -0.996 175.723 176.600 0.197 0.000 0.879 48 E CA -0.746 55.750 56.400 0.160 0.000 0.762 48 E CB 2.353 32.082 29.700 0.050 0.000 1.166 48 E HN 0.533 nan 8.360 nan 0.000 0.415 49 M N 2.879 122.651 119.600 0.286 0.000 2.036 49 M HA 0.256 4.736 4.480 0.000 0.000 0.337 49 M C 0.746 177.132 176.300 0.142 0.000 1.012 49 M CA 0.015 55.457 55.300 0.238 0.000 0.962 49 M CB 1.025 33.785 32.600 0.267 0.000 1.423 49 M HN 0.943 nan 8.290 nan 0.000 0.405 50 G N 3.825 112.689 108.800 0.106 0.000 2.677 50 G HA2 -0.356 3.604 3.960 0.000 0.000 0.321 50 G HA3 -0.356 3.604 3.960 0.000 0.000 0.321 50 G C 0.584 175.525 174.900 0.069 0.000 1.181 50 G CA 0.657 45.801 45.100 0.074 0.000 0.965 50 G HN 0.651 nan 8.290 nan 0.000 0.548 51 N N 1.518 120.258 118.700 0.068 0.000 2.236 51 N HA 0.233 4.973 4.740 0.000 0.000 0.196 51 N C 0.109 175.662 175.510 0.073 0.000 1.114 51 N CA 0.888 53.976 53.050 0.064 0.000 0.859 51 N CB 0.536 39.055 38.487 0.054 0.000 0.982 51 N HN 0.470 nan 8.380 nan 0.000 0.493 52 T N 1.251 115.858 114.554 0.089 0.000 2.762 52 T HA 0.265 4.615 4.350 0.000 0.000 0.303 52 T C 0.293 175.067 174.700 0.122 0.000 0.977 52 T CA -0.336 61.821 62.100 0.094 0.000 0.961 52 T CB 1.205 70.128 68.868 0.092 0.000 0.944 52 T HN -0.133 nan 8.240 nan 0.000 0.481 53 K N 2.054 122.516 120.400 0.104 0.000 2.110 53 K HA 0.782 5.102 4.320 0.000 0.000 0.263 53 K C -0.539 176.123 176.600 0.102 0.000 0.975 53 K CA -0.707 55.651 56.287 0.118 0.000 0.895 53 K CB 1.809 34.368 32.500 0.098 0.000 1.060 53 K HN 0.641 nan 8.250 nan 0.000 0.448 54 A N 3.001 125.898 122.820 0.128 0.000 2.486 54 A HA 0.588 4.908 4.320 0.000 0.000 0.300 54 A C -1.458 176.191 177.584 0.108 0.000 1.048 54 A CA -0.747 51.343 52.037 0.089 0.000 0.696 54 A CB 1.087 20.131 19.000 0.073 0.000 1.278 54 A HN 0.786 nan 8.150 nan 0.000 0.405 55 I N 1.383 122.000 120.570 0.078 0.000 2.474 55 I HA 0.753 4.923 4.170 0.000 0.000 0.294 55 I C -0.072 176.091 176.117 0.077 0.000 1.005 55 I CA -0.589 60.761 61.300 0.083 0.000 1.113 55 I CB 1.646 39.692 38.000 0.076 0.000 1.289 55 I HN 0.855 nan 8.210 nan 0.000 0.436 56 A N 6.234 129.100 122.820 0.076 0.000 2.356 56 A HA 0.898 5.218 4.320 0.000 0.000 0.310 56 A C -1.100 176.506 177.584 0.035 0.000 1.075 56 A CA -0.463 51.614 52.037 0.068 0.000 0.746 56 A CB 1.460 20.496 19.000 0.061 0.000 1.221 56 A HN 0.860 nan 8.150 nan 0.000 0.443 57 A N 1.638 124.481 122.820 0.039 0.000 2.350 57 A HA 0.752 5.072 4.320 0.000 0.000 0.324 57 A C -0.921 176.575 177.584 -0.146 0.000 1.118 57 A CA -0.505 51.474 52.037 -0.097 0.000 0.783 57 A CB 1.369 20.304 19.000 -0.108 0.000 1.236 57 A HN 1.192 nan 8.150 nan 0.000 0.457 58 V N 2.294 122.016 119.914 -0.321 0.000 2.487 58 V HA 0.358 4.478 4.120 0.000 0.000 0.298 58 V C -1.456 174.368 176.094 -0.450 0.000 1.028 58 V CA -0.305 61.847 62.300 -0.245 0.000 0.860 58 V CB 1.208 32.954 31.823 -0.128 0.000 0.991 58 V HN 0.772 nan 8.190 nan 0.000 0.427 59 Y N 2.943 123.295 120.300 0.086 0.000 2.491 59 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 59 Y C 1.109 177.009 175.900 0.001 0.000 0.969 59 Y CA -0.432 57.703 58.100 0.058 0.000 1.241 59 Y CB 1.392 39.916 38.460 0.107 0.000 1.105 59 Y HN 0.759 nan 8.280 nan 0.000 0.503 60 G N 3.603 112.434 108.800 0.052 0.000 2.699 60 G HA2 0.199 4.159 3.960 0.000 0.000 0.246 60 G HA3 0.199 4.159 3.960 0.000 0.000 0.246 60 G C -2.587 172.257 174.900 -0.092 0.000 1.219 60 G CA -1.266 43.798 45.100 -0.059 0.000 0.866 60 G HN 0.326 nan 8.290 nan 0.000 0.572 61 P HA 0.128 nan 4.420 nan 0.000 0.260 61 P C -0.520 176.715 177.300 -0.107 0.000 1.172 61 P CA 0.749 63.690 63.100 -0.265 0.000 0.760 61 P CB 0.200 31.518 31.700 -0.636 0.000 0.773 62 K N 0.956 121.330 120.400 -0.042 0.000 2.568 62 K HA 0.412 4.732 4.320 0.000 0.000 0.273 62 K C -0.856 175.751 176.600 0.011 0.000 0.951 62 K CA -1.096 55.189 56.287 -0.003 0.000 0.854 62 K CB 1.493 33.999 32.500 0.010 0.000 1.424 62 K HN 0.124 nan 8.250 nan 0.000 0.427 63 E N 1.538 121.749 120.200 0.019 0.000 2.452 63 E HA -0.062 4.288 4.350 0.000 0.000 0.261 63 E C -0.603 176.006 176.600 0.015 0.000 0.987 63 E CA 0.349 56.761 56.400 0.021 0.000 0.926 63 E CB 0.630 30.343 29.700 0.022 0.000 0.934 63 E HN 0.436 nan 8.360 nan 0.000 0.452 64 M N 2.407 122.014 119.600 0.012 0.000 2.216 64 M HA 0.078 4.558 4.480 0.000 0.000 0.356 64 M C 1.704 178.006 176.300 0.002 0.000 1.205 64 M CA 0.147 55.449 55.300 0.002 0.000 1.122 64 M CB 0.788 33.382 32.600 -0.011 0.000 1.571 64 M HN 0.868 nan 8.290 nan 0.000 0.464 65 H N 3.523 122.593 119.070 0.001 0.000 2.371 65 H HA -0.053 4.503 4.556 0.000 0.000 0.292 65 H C -1.513 173.825 175.328 0.018 0.000 1.066 65 H CA 1.764 57.817 56.048 0.008 0.000 1.153 65 H CB -2.881 26.886 29.762 0.008 0.000 1.375 65 H HN 0.639 nan 8.280 nan 0.000 0.558 66 P HA 0.344 nan 4.420 nan 0.000 0.291 66 P C 0.282 177.586 177.300 0.007 0.000 1.378 66 P CA -0.356 62.778 63.100 0.056 0.000 0.853 66 P CB 1.063 32.818 31.700 0.091 0.000 1.002 67 R N 2.331 122.870 120.500 0.065 0.000 2.200 67 R HA -0.178 4.162 4.340 0.000 0.000 0.234 67 R C 1.940 178.260 176.300 0.034 0.000 1.127 67 R CA 1.210 57.333 56.100 0.038 0.000 0.989 67 R CB -0.201 30.131 30.300 0.053 0.000 0.869 67 R HN 0.635 nan 8.270 nan 0.000 0.459 68 H N -0.737 118.338 119.070 0.010 0.000 2.521 68 H HA -0.062 4.494 4.556 0.000 0.000 0.286 68 H C 1.474 176.807 175.328 0.009 0.000 1.034 68 H CA 0.789 56.842 56.048 0.008 0.000 1.278 68 H CB -0.162 29.604 29.762 0.007 0.000 1.386 68 H HN 0.273 nan 8.280 nan 0.000 0.567 69 L N 1.844 122.748 121.223 -0.531 0.000 2.567 69 L HA 0.067 4.407 4.340 0.000 0.000 0.225 69 L C 1.029 177.808 176.870 -0.152 0.000 1.119 69 L CA 0.029 54.647 54.840 -0.371 0.000 0.871 69 L CB 0.097 41.909 42.059 -0.412 0.000 1.036 69 L HN 0.204 nan 8.230 nan 0.000 0.459 70 S N 0.003 115.644 115.700 -0.097 0.000 2.645 70 S HA 0.508 4.978 4.470 0.000 0.000 0.266 70 S C -0.334 174.255 174.600 -0.017 0.000 1.258 70 S CA -0.622 57.555 58.200 -0.039 0.000 0.990 70 S CB 1.263 64.454 63.200 -0.015 0.000 0.967 70 S HN 0.078 nan 8.310 nan 0.000 0.556 71 L N 1.606 122.828 121.223 -0.000 0.000 2.334 71 L HA 0.421 4.761 4.340 0.000 0.000 0.276 71 L C -1.401 175.478 176.870 0.015 0.000 1.014 71 L CA -2.455 52.389 54.840 0.007 0.000 0.815 71 L CB 2.265 44.329 42.059 0.009 0.000 1.268 71 L HN 0.539 nan 8.230 nan 0.000 0.428 72 P HA -0.140 nan 4.420 nan 0.000 0.221 72 P C 0.256 177.563 177.300 0.013 0.000 1.150 72 P CA 1.283 64.392 63.100 0.014 0.000 0.800 72 P CB 0.276 31.983 31.700 0.012 0.000 0.787 73 D N -2.110 118.297 120.400 0.011 0.000 2.473 73 D HA 0.062 4.702 4.640 0.000 0.000 0.230 73 D C 0.872 177.176 176.300 0.008 0.000 1.097 73 D CA 0.092 54.094 54.000 0.004 0.000 0.861 73 D CB 0.343 41.142 40.800 -0.001 0.000 1.114 73 D HN 0.122 nan 8.370 nan 0.000 0.500 74 R N 0.275 120.787 120.500 0.021 0.000 2.892 74 R HA 0.722 5.062 4.340 0.000 0.000 0.265 74 R C -0.593 175.745 176.300 0.064 0.000 1.025 74 R CA -0.841 55.280 56.100 0.035 0.000 0.982 74 R CB 2.076 32.392 30.300 0.026 0.000 1.185 74 R HN 0.021 nan 8.270 nan 0.000 0.484 75 A N 1.075 123.957 122.820 0.102 0.000 2.322 75 A HA 0.423 4.743 4.320 0.000 0.000 0.269 75 A C -0.316 177.301 177.584 0.055 0.000 1.094 75 A CA -0.445 51.657 52.037 0.108 0.000 0.807 75 A CB 0.804 19.909 19.000 0.175 0.000 1.047 75 A HN 0.362 nan 8.150 nan 0.000 0.487 76 V N 3.275 123.207 119.914 0.029 0.000 2.350 76 V HA 0.215 4.335 4.120 0.000 0.000 0.276 76 V C 0.101 176.191 176.094 -0.007 0.000 1.028 76 V CA -0.200 62.102 62.300 0.004 0.000 0.860 76 V CB 0.881 32.696 31.823 -0.012 0.000 0.990 76 V HN 0.711 nan 8.190 nan 0.000 0.453 77 L N 6.065 127.281 121.223 -0.011 0.000 2.380 77 L HA 0.469 4.809 4.340 0.000 0.000 0.273 77 L C 0.373 177.210 176.870 -0.056 0.000 1.138 77 L CA -0.137 54.685 54.840 -0.031 0.000 0.832 77 L CB 0.674 42.719 42.059 -0.023 0.000 1.124 77 L HN 0.562 nan 8.230 nan 0.000 0.454 78 R N 2.571 123.014 120.500 -0.095 0.000 2.388 78 R HA 0.538 4.878 4.340 0.000 0.000 0.314 78 R C -1.326 174.835 176.300 -0.232 0.000 0.959 78 R CA -0.415 55.599 56.100 -0.143 0.000 0.851 78 R CB 1.914 32.124 30.300 -0.150 0.000 1.168 78 R HN 0.305 nan 8.270 nan 0.000 0.472 79 V N 3.299 123.110 119.914 -0.172 0.000 2.555 79 V HA 0.519 4.639 4.120 0.000 0.000 0.302 79 V C -0.223 175.800 176.094 -0.118 0.000 1.038 79 V CA -0.835 61.370 62.300 -0.159 0.000 0.887 79 V CB 1.947 33.729 31.823 -0.068 0.000 0.991 79 V HN 0.612 nan 8.190 nan 0.000 0.434 80 R N 3.266 123.701 120.500 -0.108 0.000 2.473 80 R HA 0.389 4.729 4.340 0.000 0.000 0.303 80 R C -1.855 174.527 176.300 0.137 0.000 1.002 80 R CA -0.603 55.514 56.100 0.029 0.000 0.884 80 R CB 1.337 31.679 30.300 0.070 0.000 1.173 80 R HN 0.782 nan 8.270 nan 0.000 0.464 81 Y N 4.776 125.107 120.300 0.052 0.000 2.327 81 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 81 Y C -1.111 174.875 175.900 0.143 0.000 1.035 81 Y CA -0.101 58.041 58.100 0.070 0.000 1.165 81 Y CB 0.608 39.083 38.460 0.025 0.000 1.181 81 Y HN 0.561 nan 8.280 nan 0.000 0.494 82 H N 7.457 126.239 119.070 -0.480 0.000 2.974 82 H HA 0.413 4.969 4.556 0.000 0.000 0.366 82 H C -1.572 173.487 175.328 -0.448 0.000 1.155 82 H CA -0.995 54.861 56.048 -0.321 0.000 1.186 82 H CB 1.593 31.287 29.762 -0.114 0.000 1.799 82 H HN 0.771 nan 8.280 nan 0.000 0.541 83 M N 3.710 122.744 119.600 -0.943 0.000 2.205 83 M HA 0.157 4.637 4.480 0.000 0.000 0.344 83 M C 0.358 176.146 176.300 -0.854 0.000 1.085 83 M CA -0.978 53.898 55.300 -0.707 0.000 1.001 83 M CB 1.666 34.029 32.600 -0.395 0.000 1.626 83 M HN 0.652 nan 8.290 nan 0.000 0.442 84 T N 0.021 114.204 114.554 -0.618 0.000 2.930 84 T HA 0.164 4.514 4.350 0.000 0.000 0.306 84 T C -2.053 172.254 174.700 -0.656 0.000 1.045 84 T CA -1.206 60.476 62.100 -0.697 0.000 1.134 84 T CB 0.342 68.593 68.868 -1.029 0.000 0.961 84 T HN 0.398 nan 8.240 nan 0.000 0.545 85 P HA -0.055 nan 4.420 nan 0.000 0.218 85 P C 0.639 177.832 177.300 -0.179 0.000 1.146 85 P CA 0.906 63.844 63.100 -0.270 0.000 0.813 85 P CB -0.219 31.410 31.700 -0.118 0.000 0.778 86 F N -2.377 117.560 119.950 -0.023 0.000 2.730 86 F HA 0.396 4.923 4.527 0.000 0.000 0.295 86 F C 1.306 177.095 175.800 -0.018 0.000 1.143 86 F CA -0.471 57.521 58.000 -0.014 0.000 1.367 86 F CB -1.417 37.580 39.000 -0.004 0.000 0.970 86 F HN -0.164 nan 8.300 nan 0.000 0.514 87 S N -1.301 114.377 115.700 -0.036 0.000 2.503 87 S HA 0.119 4.589 4.470 0.000 0.000 0.217 87 S C 0.870 175.483 174.600 0.022 0.000 0.999 87 S CA 0.522 58.721 58.200 -0.001 0.000 0.914 87 S CB -0.805 62.324 63.200 -0.118 0.000 0.782 87 S HN 0.459 nan 8.310 nan 0.000 0.520 88 T N -0.972 113.591 114.554 0.015 0.000 2.905 88 T HA 0.550 4.900 4.350 0.000 0.000 0.283 88 T C -0.254 174.468 174.700 0.036 0.000 1.031 88 T CA -0.515 61.596 62.100 0.017 0.000 1.002 88 T CB 1.042 69.906 68.868 -0.006 0.000 1.200 88 T HN -0.121 nan 8.240 nan 0.000 0.560 89 D N -0.065 120.353 120.400 0.030 0.000 2.194 89 D HA 0.087 4.727 4.640 0.000 0.000 0.204 89 D C 0.354 176.673 176.300 0.032 0.000 0.964 89 D CA 0.890 54.911 54.000 0.035 0.000 0.846 89 D CB 0.289 41.109 40.800 0.033 0.000 0.962 89 D HN 0.543 nan 8.370 nan 0.000 0.490 90 E N 0.909 121.122 120.200 0.022 0.000 2.182 90 E HA 0.174 4.524 4.350 0.000 0.000 0.258 90 E C -0.620 175.988 176.600 0.014 0.000 0.879 90 E CA -0.675 55.736 56.400 0.020 0.000 0.754 90 E CB 1.409 31.118 29.700 0.015 0.000 1.162 90 E HN 0.001 nan 8.360 nan 0.000 0.419 91 R N 2.429 122.942 120.500 0.022 0.000 2.955 91 R HA -0.125 4.215 4.340 0.000 0.000 0.334 91 R C -0.230 176.067 176.300 -0.005 0.000 0.778 91 R CA 0.666 56.776 56.100 0.017 0.000 1.110 91 R CB -0.197 30.122 30.300 0.032 0.000 0.889 91 R HN 0.369 nan 8.270 nan 0.000 0.396 92 K N 4.834 125.216 120.400 -0.031 0.000 2.349 92 K HA -0.001 4.319 4.320 0.000 0.000 0.288 92 K C 0.194 176.769 176.600 -0.042 0.000 1.058 92 K CA -0.376 55.885 56.287 -0.043 0.000 0.953 92 K CB 0.287 32.742 32.500 -0.075 0.000 0.997 92 K HN 0.745 nan 8.250 nan 0.000 0.477 93 N N 4.041 122.732 118.700 -0.014 0.000 2.292 93 N HA -0.044 4.696 4.740 0.000 0.000 0.258 93 N C -1.242 174.279 175.510 0.017 0.000 1.261 93 N CA -1.241 51.811 53.050 0.004 0.000 0.845 93 N CB 1.283 39.778 38.487 0.013 0.000 1.064 93 N HN 0.457 nan 8.380 nan 0.000 0.471 94 P HA -0.045 nan 4.420 nan 0.000 0.219 94 P C -0.073 177.319 177.300 0.154 0.000 1.150 94 P CA 0.552 63.727 63.100 0.125 0.000 0.814 94 P CB -0.001 31.752 31.700 0.088 0.000 0.787 95 A N 1.986 124.851 122.820 0.076 0.000 2.546 95 A HA 0.251 4.571 4.320 0.000 0.000 0.243 95 A C -2.036 175.595 177.584 0.078 0.000 1.063 95 A CA -0.713 51.359 52.037 0.058 0.000 0.757 95 A CB -1.221 17.799 19.000 0.035 0.000 0.991 95 A HN 0.125 nan 8.150 nan 0.000 0.503 96 P HA 0.190 nan 4.420 nan 0.000 0.271 96 P C -0.124 177.218 177.300 0.071 0.000 1.220 96 P CA 0.010 63.171 63.100 0.102 0.000 0.768 96 P CB 0.832 32.583 31.700 0.085 0.000 0.848 97 S N 2.781 118.525 115.700 0.075 0.000 2.616 97 S HA 0.327 4.797 4.470 0.000 0.000 0.277 97 S C 1.233 175.857 174.600 0.039 0.000 1.234 97 S CA -0.819 57.409 58.200 0.046 0.000 1.028 97 S CB 1.371 64.594 63.200 0.038 0.000 0.988 97 S HN 0.297 nan 8.310 nan 0.000 0.522 98 R N 0.787 121.299 120.500 0.020 0.000 2.133 98 R HA -0.157 4.183 4.340 0.000 0.000 0.247 98 R C 2.446 178.746 176.300 -0.001 0.000 1.151 98 R CA 1.673 57.778 56.100 0.008 0.000 0.971 98 R CB -0.449 29.850 30.300 -0.002 0.000 0.866 98 R HN 0.716 nan 8.270 nan 0.000 0.447 99 R N 1.636 122.134 120.500 -0.002 0.000 2.092 99 R HA -0.144 4.196 4.340 0.000 0.000 0.231 99 R C 1.524 177.810 176.300 -0.024 0.000 1.119 99 R CA 1.603 57.688 56.100 -0.024 0.000 0.970 99 R CB -0.003 30.284 30.300 -0.021 0.000 0.864 99 R HN 0.361 nan 8.270 nan 0.000 0.440 100 E N 0.200 120.433 120.200 0.054 0.000 2.150 100 E HA -0.133 4.217 4.350 0.000 0.000 0.193 100 E C 2.068 178.723 176.600 0.092 0.000 0.985 100 E CA 1.145 57.636 56.400 0.152 0.000 0.814 100 E CB -0.032 29.812 29.700 0.240 0.000 0.752 100 E HN 0.387 nan 8.360 nan 0.000 0.466 101 I N 1.170 121.771 120.570 0.051 0.000 2.252 101 I HA -0.242 3.928 4.170 0.000 0.000 0.245 101 I C 2.651 178.764 176.117 -0.008 0.000 1.102 101 I CA 1.044 62.361 61.300 0.029 0.000 1.385 101 I CB -0.113 37.901 38.000 0.022 0.000 1.064 101 I HN 0.116 nan 8.210 nan 0.000 0.414 102 E N 1.263 121.443 120.200 -0.033 0.000 2.051 102 E HA -0.219 4.131 4.350 0.000 0.000 0.192 102 E C 2.383 178.925 176.600 -0.096 0.000 0.991 102 E CA 1.261 57.626 56.400 -0.058 0.000 0.799 102 E CB -0.033 29.629 29.700 -0.064 0.000 0.748 102 E HN 0.446 nan 8.360 nan 0.000 0.449 103 L N 0.652 121.775 121.223 -0.167 0.000 2.131 103 L HA -0.173 4.167 4.340 0.000 0.000 0.210 103 L C 2.679 179.428 176.870 -0.201 0.000 1.092 103 L CA 0.949 55.605 54.840 -0.307 0.000 0.759 103 L CB -0.341 41.281 42.059 -0.728 0.000 0.903 103 L HN 0.130 nan 8.230 nan 0.000 0.435 104 S N -0.360 115.296 115.700 -0.072 0.000 2.356 104 S HA -0.213 4.257 4.470 0.000 0.000 0.223 104 S C 2.001 176.591 174.600 -0.017 0.000 1.032 104 S CA 1.298 59.507 58.200 0.016 0.000 1.005 104 S CB -0.169 63.068 63.200 0.062 0.000 0.867 104 S HN 0.318 nan 8.310 nan 0.000 0.449 105 K N 1.144 121.528 120.400 -0.028 0.000 2.097 105 K HA -0.087 4.233 4.320 0.000 0.000 0.206 105 K C 1.970 178.550 176.600 -0.034 0.000 1.049 105 K CA 1.230 57.500 56.287 -0.027 0.000 0.933 105 K CB -0.286 32.199 32.500 -0.025 0.000 0.717 105 K HN 0.223 nan 8.250 nan 0.000 0.442 106 V N 1.584 121.467 119.914 -0.052 0.000 2.307 106 V HA -0.232 3.888 4.120 0.000 0.000 0.245 106 V C 2.338 178.406 176.094 -0.043 0.000 1.045 106 V CA 1.570 63.839 62.300 -0.052 0.000 1.024 106 V CB -0.286 31.491 31.823 -0.077 0.000 0.651 106 V HN 0.282 nan 8.190 nan 0.000 0.449 107 I N -0.437 120.103 120.570 -0.051 0.000 2.286 107 I HA -0.224 3.946 4.170 0.000 0.000 0.248 107 I C 2.734 178.842 176.117 -0.015 0.000 1.115 107 I CA 1.493 62.776 61.300 -0.028 0.000 1.392 107 I CB -0.399 37.597 38.000 -0.006 0.000 1.065 107 I HN 0.209 nan 8.210 nan 0.000 0.418 108 R N 1.147 121.637 120.500 -0.017 0.000 2.062 108 R HA -0.178 4.162 4.340 0.000 0.000 0.231 108 R C 2.131 178.424 176.300 -0.012 0.000 1.136 108 R CA 1.634 57.723 56.100 -0.017 0.000 0.948 108 R CB -0.125 30.161 30.300 -0.022 0.000 0.845 108 R HN 0.371 nan 8.270 nan 0.000 0.430 109 E N -0.160 120.033 120.200 -0.012 0.000 2.160 109 E HA -0.194 4.156 4.350 0.000 0.000 0.195 109 E C 1.887 178.486 176.600 -0.001 0.000 0.991 109 E CA 1.059 57.455 56.400 -0.007 0.000 0.810 109 E CB -0.067 29.629 29.700 -0.007 0.000 0.742 109 E HN 0.445 nan 8.360 nan 0.000 0.466 110 A N 1.254 124.073 122.820 -0.003 0.000 1.858 110 A HA -0.178 4.142 4.320 0.000 0.000 0.216 110 A C 2.182 179.770 177.584 0.005 0.000 1.190 110 A CA 1.129 53.168 52.037 0.003 0.000 0.617 110 A CB -0.682 18.316 19.000 -0.003 0.000 0.827 110 A HN 0.149 nan 8.150 nan 0.000 0.443 111 L N -0.999 120.226 121.223 0.002 0.000 2.141 111 L HA -0.176 4.164 4.340 0.000 0.000 0.209 111 L C 2.536 179.413 176.870 0.012 0.000 1.094 111 L CA 1.429 56.273 54.840 0.007 0.000 0.763 111 L CB -0.515 41.545 42.059 0.001 0.000 0.908 111 L HN 0.487 nan 8.230 nan 0.000 0.437 112 E N -0.176 120.029 120.200 0.009 0.000 2.204 112 E HA -0.200 4.150 4.350 0.000 0.000 0.195 112 E C 2.199 178.809 176.600 0.015 0.000 0.990 112 E CA 1.421 57.829 56.400 0.012 0.000 0.821 112 E CB 0.079 29.783 29.700 0.007 0.000 0.750 112 E HN 0.522 nan 8.360 nan 0.000 0.477 113 S N -0.436 115.272 115.700 0.013 0.000 2.461 113 S HA 0.084 4.554 4.470 0.000 0.000 0.228 113 S C 1.878 176.488 174.600 0.017 0.000 1.005 113 S CA 0.525 58.733 58.200 0.013 0.000 0.942 113 S CB 0.477 63.683 63.200 0.011 0.000 0.776 113 S HN 0.253 nan 8.310 nan 0.000 0.514 114 A N 1.346 124.179 122.820 0.021 0.000 1.920 114 A HA 0.501 4.821 4.320 0.000 0.000 0.209 114 A C 0.937 178.544 177.584 0.038 0.000 1.229 114 A CA 0.225 52.278 52.037 0.028 0.000 0.671 114 A CB -0.433 18.585 19.000 0.030 0.000 0.886 114 A HN 0.351 nan 8.150 nan 0.000 0.461 115 V N 1.939 121.879 119.914 0.043 0.000 2.521 115 V HA 0.098 4.218 4.120 0.000 0.000 0.286 115 V C 0.153 176.289 176.094 0.070 0.000 1.034 115 V CA 0.026 62.365 62.300 0.064 0.000 1.045 115 V CB 0.874 32.736 31.823 0.065 0.000 0.974 115 V HN 0.425 nan 8.190 nan 0.000 0.480 116 L N 6.423 127.696 121.223 0.085 0.000 2.376 116 L HA 0.065 4.405 4.340 0.000 0.000 0.250 116 L C 1.426 178.341 176.870 0.076 0.000 1.335 116 L CA -0.193 54.679 54.840 0.054 0.000 1.214 116 L CB -0.017 42.055 42.059 0.021 0.000 1.395 116 L HN 0.776 nan 8.230 nan 0.000 0.424 117 V N -1.595 118.371 119.914 0.086 0.000 2.626 117 V HA -0.195 3.925 4.120 0.000 0.000 0.252 117 V C 2.477 178.603 176.094 0.055 0.000 1.067 117 V CA 1.691 64.067 62.300 0.126 0.000 1.081 117 V CB -1.163 30.714 31.823 0.089 0.000 0.686 117 V HN 0.733 nan 8.190 nan 0.000 0.468 118 E N 0.779 120.971 120.200 -0.013 0.000 2.331 118 E HA -0.137 4.213 4.350 0.000 0.000 0.199 118 E C 1.894 178.410 176.600 -0.140 0.000 1.008 118 E CA 1.656 58.025 56.400 -0.051 0.000 0.843 118 E CB -0.715 28.957 29.700 -0.047 0.000 0.761 118 E HN 0.606 nan 8.360 nan 0.000 0.507 119 L N -1.374 119.671 121.223 -0.296 0.000 2.395 119 L HA 0.183 4.523 4.340 0.000 0.000 0.218 119 L C 0.209 176.587 176.870 -0.820 0.000 1.130 119 L CA 0.915 55.363 54.840 -0.653 0.000 0.826 119 L CB 0.028 41.470 42.059 -1.028 0.000 0.941 119 L HN 0.410 nan 8.230 nan 0.000 0.451 120 F N -0.531 119.423 119.950 0.006 0.000 2.531 120 F HA 0.387 4.914 4.527 0.000 0.000 0.333 120 F C -2.270 173.534 175.800 0.005 0.000 1.292 120 F CA -2.360 55.645 58.000 0.007 0.000 1.184 120 F CB 0.174 39.179 39.000 0.009 0.000 1.426 120 F HN -0.167 nan 8.300 nan 0.000 0.559 121 P HA 0.215 nan 4.420 nan 0.000 0.274 121 P C 0.252 177.598 177.300 0.076 0.000 1.231 121 P CA -0.158 62.983 63.100 0.068 0.000 0.790 121 P CB 0.682 32.399 31.700 0.029 0.000 0.951 122 R N -2.256 118.277 120.500 0.055 0.000 3.953 122 R HA -0.117 4.223 4.340 0.000 0.000 0.340 122 R C 0.394 176.723 176.300 0.048 0.000 1.195 122 R CA 1.452 57.578 56.100 0.043 0.000 0.929 122 R CB -3.130 27.194 30.300 0.039 0.000 1.402 122 R HN 0.764 nan 8.270 nan 0.000 0.540 123 T N -3.393 111.200 114.554 0.066 0.000 2.940 123 T HA 0.864 5.214 4.350 0.000 0.000 0.288 123 T C -0.342 174.377 174.700 0.033 0.000 1.045 123 T CA -0.172 61.959 62.100 0.053 0.000 1.018 123 T CB 2.905 71.816 68.868 0.071 0.000 1.151 123 T HN 0.346 nan 8.240 nan 0.000 0.529 124 A N 1.579 124.405 122.820 0.010 0.000 2.356 124 A HA 0.749 5.069 4.320 0.000 0.000 0.310 124 A C -0.607 176.968 177.584 -0.015 0.000 1.075 124 A CA -0.979 51.057 52.037 -0.001 0.000 0.746 124 A CB 0.636 19.634 19.000 -0.003 0.000 1.221 124 A HN 0.876 nan 8.150 nan 0.000 0.443 125 I N 2.317 122.871 120.570 -0.027 0.000 2.321 125 I HA 0.273 4.443 4.170 0.000 0.000 0.291 125 I C -0.955 175.139 176.117 -0.037 0.000 0.998 125 I CA -0.511 60.765 61.300 -0.039 0.000 1.227 125 I CB 1.635 39.597 38.000 -0.063 0.000 1.368 125 I HN 0.471 nan 8.210 nan 0.000 0.466 126 D N 6.476 126.880 120.400 0.006 0.000 2.280 126 D HA 0.333 4.973 4.640 0.000 0.000 0.236 126 D C -0.519 175.728 176.300 -0.087 0.000 1.082 126 D CA -0.111 53.853 54.000 -0.060 0.000 0.834 126 D CB 2.179 43.074 40.800 0.159 0.000 1.100 126 D HN 0.049 nan 8.370 nan 0.000 0.486 127 V N 3.918 123.671 119.914 -0.268 0.000 2.304 127 V HA 0.345 4.465 4.120 0.000 0.000 0.278 127 V C -0.432 175.490 176.094 -0.287 0.000 1.018 127 V CA -0.724 61.474 62.300 -0.170 0.000 0.814 127 V CB -0.067 31.698 31.823 -0.097 0.000 1.021 127 V HN 0.319 nan 8.190 nan 0.000 0.440 128 F N 2.113 122.103 119.950 0.067 0.000 2.422 128 F HA 0.662 5.189 4.527 0.000 0.000 0.333 128 F C 0.768 176.594 175.800 0.044 0.000 1.095 128 F CA -0.274 57.769 58.000 0.072 0.000 1.038 128 F CB 2.036 41.107 39.000 0.119 0.000 1.156 128 F HN 0.262 nan 8.300 nan 0.000 0.483 129 T N 3.002 117.678 114.554 0.203 0.000 2.928 129 T HA 0.318 4.668 4.350 0.000 0.000 0.296 129 T C -1.010 173.712 174.700 0.037 0.000 1.000 129 T CA -0.775 61.384 62.100 0.098 0.000 0.989 129 T CB 1.052 69.962 68.868 0.069 0.000 1.005 129 T HN 0.365 nan 8.240 nan 0.000 0.442 130 E N 2.625 122.835 120.200 0.016 0.000 2.212 130 E HA 0.455 4.805 4.350 0.000 0.000 0.268 130 E C -0.735 175.799 176.600 -0.111 0.000 0.902 130 E CA -0.878 55.495 56.400 -0.046 0.000 0.779 130 E CB 2.444 32.158 29.700 0.023 0.000 1.172 130 E HN 0.392 nan 8.360 nan 0.000 0.409 131 I N 2.895 123.328 120.570 -0.229 0.000 2.304 131 I HA 0.059 4.229 4.170 0.000 0.000 0.291 131 I C 1.264 177.313 176.117 -0.113 0.000 1.018 131 I CA 0.175 61.377 61.300 -0.163 0.000 1.260 131 I CB 0.704 38.574 38.000 -0.217 0.000 1.390 131 I HN 0.459 nan 8.210 nan 0.000 0.475 132 L N 4.849 126.066 121.223 -0.009 0.000 2.307 132 L HA 0.209 4.549 4.340 0.000 0.000 0.211 132 L C 0.396 177.325 176.870 0.099 0.000 1.099 132 L CA 0.460 55.342 54.840 0.070 0.000 0.816 132 L CB -0.205 41.929 42.059 0.125 0.000 0.952 132 L HN 0.556 nan 8.230 nan 0.000 0.455 133 Q N -0.167 119.671 119.800 0.063 0.000 2.271 133 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 133 Q C -1.218 174.808 176.000 0.043 0.000 1.021 133 Q CA -0.345 55.497 55.803 0.065 0.000 0.802 133 Q CB 2.862 31.646 28.738 0.077 0.000 1.282 133 Q HN 0.153 nan 8.270 nan 0.000 0.431 134 A N 1.917 124.755 122.820 0.031 0.000 2.258 134 A HA 0.492 4.812 4.320 0.000 0.000 0.316 134 A C -0.624 176.981 177.584 0.036 0.000 1.279 134 A CA -0.292 51.763 52.037 0.030 0.000 0.876 134 A CB 0.556 19.563 19.000 0.013 0.000 1.170 134 A HN 0.691 nan 8.150 nan 0.000 0.520 135 D N 1.535 121.962 120.400 0.044 0.000 2.908 135 D HA 0.485 5.125 4.640 0.000 0.000 0.361 135 D C 0.166 176.489 176.300 0.038 0.000 1.416 135 D CA 0.959 54.984 54.000 0.042 0.000 0.796 135 D CB 0.103 40.934 40.800 0.050 0.000 1.185 135 D HN 1.416 nan 8.370 nan 0.000 0.451 136 A N -0.961 121.877 122.820 0.030 0.000 2.454 136 A HA 0.324 4.644 4.320 0.000 0.000 0.685 136 A C 1.387 178.988 177.584 0.027 0.000 0.152 136 A CA 0.592 52.641 52.037 0.020 0.000 0.038 136 A CB -1.337 17.670 19.000 0.011 0.000 3.970 136 A HN 1.373 nan 8.150 nan 0.000 0.548 137 G N -0.435 108.371 108.800 0.010 0.000 2.155 137 G HA2 -0.064 3.896 3.960 0.000 0.000 0.257 137 G HA3 -0.064 3.896 3.960 0.000 0.000 0.257 137 G C 1.646 176.556 174.900 0.017 0.000 0.983 137 G CA 1.839 46.941 45.100 0.004 0.000 0.676 137 G HN 2.610 nan 8.290 nan 0.000 0.528 138 S N 0.364 116.094 115.700 0.051 0.000 2.423 138 S HA -0.127 4.343 4.470 0.000 0.000 0.231 138 S C 2.214 176.919 174.600 0.176 0.000 1.014 138 S CA 1.411 59.679 58.200 0.114 0.000 0.965 138 S CB -0.306 62.988 63.200 0.157 0.000 0.785 138 S HN 1.010 nan 8.310 nan 0.000 0.495 139 R N 1.106 121.642 120.500 0.060 0.000 2.148 139 R HA 0.140 4.480 4.340 0.000 0.000 0.223 139 R C 1.980 178.266 176.300 -0.023 0.000 1.088 139 R CA 1.163 57.243 56.100 -0.034 0.000 0.985 139 R CB -0.635 29.544 30.300 -0.201 0.000 0.880 139 R HN 0.427 nan 8.270 nan 0.000 0.451 140 L N 0.723 121.918 121.223 -0.046 0.000 2.127 140 L HA 0.008 4.348 4.340 0.000 0.000 0.203 140 L C 2.414 179.181 176.870 -0.173 0.000 1.080 140 L CA 0.279 55.062 54.840 -0.095 0.000 0.768 140 L CB -0.081 41.922 42.059 -0.092 0.000 0.924 140 L HN -0.042 nan 8.230 nan 0.000 0.444 141 V N -0.758 119.070 119.914 -0.143 0.000 2.490 141 V HA -0.280 3.840 4.120 0.000 0.000 0.250 141 V C 2.713 178.711 176.094 -0.160 0.000 1.061 141 V CA 1.982 64.140 62.300 -0.236 0.000 1.064 141 V CB -0.373 31.441 31.823 -0.015 0.000 0.670 141 V HN 0.532 nan 8.190 nan 0.000 0.461 142 S N 0.074 115.766 115.700 -0.013 0.000 2.355 142 S HA -0.174 4.296 4.470 0.000 0.000 0.222 142 S C 1.990 176.594 174.600 0.008 0.000 1.031 142 S CA 1.793 60.025 58.200 0.053 0.000 0.993 142 S CB -0.313 63.021 63.200 0.224 0.000 0.859 142 S HN 0.422 nan 8.310 nan 0.000 0.453 143 L N 1.384 122.592 121.223 -0.025 0.000 2.046 143 L HA 0.084 4.424 4.340 0.000 0.000 0.208 143 L C 2.439 179.264 176.870 -0.075 0.000 1.077 143 L CA 2.023 56.840 54.840 -0.039 0.000 0.747 143 L CB -0.659 41.371 42.059 -0.048 0.000 0.896 143 L HN 0.401 nan 8.230 nan 0.000 0.432 144 M N -1.081 118.407 119.600 -0.186 0.000 2.132 144 M HA -0.140 4.340 4.480 0.000 0.000 0.263 144 M C 2.316 178.567 176.300 -0.082 0.000 1.065 144 M CA 1.609 56.773 55.300 -0.227 0.000 1.122 144 M CB -0.593 31.630 32.600 -0.629 0.000 1.365 144 M HN 0.442 nan 8.290 nan 0.000 0.411 145 A N 0.620 123.398 122.820 -0.071 0.000 1.908 145 A HA -0.115 4.205 4.320 0.000 0.000 0.218 145 A C 2.368 179.992 177.584 0.068 0.000 1.181 145 A CA 2.065 54.164 52.037 0.102 0.000 0.627 145 A CB -0.920 18.152 19.000 0.121 0.000 0.818 145 A HN 0.506 nan 8.150 nan 0.000 0.445 146 A N -0.963 121.876 122.820 0.030 0.000 1.858 146 A HA -0.113 4.207 4.320 0.000 0.000 0.216 146 A C 2.491 180.089 177.584 0.023 0.000 1.190 146 A CA 2.182 54.233 52.037 0.024 0.000 0.617 146 A CB -1.166 17.843 19.000 0.015 0.000 0.827 146 A HN 0.555 nan 8.150 nan 0.000 0.443 147 S N -0.600 115.114 115.700 0.023 0.000 2.374 147 S HA -0.148 4.322 4.470 0.000 0.000 0.227 147 S C 1.920 176.550 174.600 0.050 0.000 1.037 147 S CA 1.695 59.916 58.200 0.035 0.000 1.024 147 S CB -0.494 62.730 63.200 0.039 0.000 0.861 147 S HN 0.458 nan 8.310 nan 0.000 0.456 148 L N 0.722 121.986 121.223 0.069 0.000 2.109 148 L HA 0.005 4.345 4.340 0.000 0.000 0.207 148 L C 2.836 179.736 176.870 0.051 0.000 1.086 148 L CA 1.105 55.992 54.840 0.078 0.000 0.760 148 L CB -0.566 41.570 42.059 0.128 0.000 0.910 148 L HN 0.384 nan 8.230 nan 0.000 0.437 149 A N -0.097 122.748 122.820 0.042 0.000 1.972 149 A HA -0.141 4.179 4.320 0.000 0.000 0.219 149 A C 2.240 179.819 177.584 -0.008 0.000 1.169 149 A CA 1.268 53.312 52.037 0.011 0.000 0.635 149 A CB -0.579 18.422 19.000 0.001 0.000 0.810 149 A HN 0.343 nan 8.150 nan 0.000 0.446 150 L N -0.828 120.396 121.223 0.001 0.000 2.027 150 L HA -0.183 4.157 4.340 0.000 0.000 0.206 150 L C 3.109 179.984 176.870 0.008 0.000 1.074 150 L CA 1.127 55.965 54.840 -0.003 0.000 0.745 150 L CB -0.523 41.541 42.059 0.009 0.000 0.898 150 L HN 0.417 nan 8.230 nan 0.000 0.433 151 A N -0.295 122.539 122.820 0.023 0.000 1.933 151 A HA -0.299 4.021 4.320 0.000 0.000 0.218 151 A C 1.946 179.540 177.584 0.017 0.000 1.175 151 A CA 2.198 54.252 52.037 0.027 0.000 0.628 151 A CB -0.662 18.359 19.000 0.035 0.000 0.814 151 A HN 0.459 nan 8.150 nan 0.000 0.444 152 D N -0.240 120.167 120.400 0.012 0.000 2.144 152 D HA 0.014 4.654 4.640 0.000 0.000 0.200 152 D C 1.830 178.125 176.300 -0.008 0.000 0.978 152 D CA 1.333 55.336 54.000 0.004 0.000 0.833 152 D CB -0.182 40.620 40.800 0.003 0.000 0.961 152 D HN 0.340 nan 8.370 nan 0.000 0.470 153 A N -0.633 122.174 122.820 -0.021 0.000 2.239 153 A HA 0.339 4.659 4.320 0.000 0.000 0.209 153 A C 1.768 179.339 177.584 -0.022 0.000 1.171 153 A CA 1.064 53.080 52.037 -0.035 0.000 0.768 153 A CB -0.843 18.121 19.000 -0.061 0.000 0.790 153 A HN 0.464 nan 8.150 nan 0.000 0.478 154 G N -0.825 107.975 108.800 -0.000 0.000 2.221 154 G HA2 -0.243 3.717 3.960 0.000 0.000 0.265 154 G HA3 -0.243 3.717 3.960 0.000 0.000 0.265 154 G C 0.001 174.923 174.900 0.037 0.000 1.041 154 G CA 0.413 45.525 45.100 0.019 0.000 0.807 154 G HN 0.505 nan 8.290 nan 0.000 0.502 155 I N 1.298 121.885 120.570 0.029 0.000 2.342 155 I HA 0.294 4.464 4.170 0.000 0.000 0.291 155 I C -1.748 174.437 176.117 0.113 0.000 1.010 155 I CA -2.404 58.934 61.300 0.063 0.000 1.308 155 I CB 1.367 39.364 38.000 -0.005 0.000 1.400 155 I HN -0.115 nan 8.210 nan 0.000 0.488 156 P HA 0.234 nan 4.420 nan 0.000 0.267 156 P C -0.884 176.480 177.300 0.108 0.000 1.205 156 P CA 0.144 63.321 63.100 0.129 0.000 0.765 156 P CB 0.512 32.288 31.700 0.127 0.000 0.828 157 M N 1.858 121.503 119.600 0.076 0.000 2.593 157 M HA 0.385 4.865 4.480 0.000 0.000 0.290 157 M C 1.328 177.659 176.300 0.052 0.000 1.244 157 M CA -0.804 54.535 55.300 0.064 0.000 0.857 157 M CB 2.726 35.364 32.600 0.063 0.000 1.738 157 M HN 0.172 nan 8.290 nan 0.000 0.461 158 R N 0.289 120.815 120.500 0.043 0.000 2.081 158 R HA -0.048 4.292 4.340 0.000 0.000 0.235 158 R C 0.065 176.392 176.300 0.045 0.000 1.131 158 R CA 1.310 57.431 56.100 0.034 0.000 0.960 158 R CB 0.013 30.326 30.300 0.023 0.000 0.856 158 R HN 0.590 nan 8.270 nan 0.000 0.436 159 D N -2.296 118.138 120.400 0.056 0.000 2.692 159 D HA 0.243 4.883 4.640 0.000 0.000 0.290 159 D C -1.238 175.128 176.300 0.108 0.000 1.281 159 D CA -0.630 53.422 54.000 0.087 0.000 0.804 159 D CB 0.925 41.756 40.800 0.051 0.000 1.331 159 D HN -0.177 nan 8.370 nan 0.000 0.432 160 L N 0.873 122.211 121.223 0.191 0.000 2.453 160 L HA 0.425 4.765 4.340 0.000 0.000 0.261 160 L C 0.232 177.195 176.870 0.155 0.000 1.179 160 L CA -0.447 54.510 54.840 0.195 0.000 0.813 160 L CB 0.530 42.751 42.059 0.270 0.000 1.110 160 L HN 0.314 nan 8.230 nan 0.000 0.466 161 I N 1.828 122.462 120.570 0.107 0.000 2.339 161 I HA 0.477 4.647 4.170 0.000 0.000 0.290 161 I C -0.024 176.132 176.117 0.064 0.000 0.994 161 I CA -0.175 61.159 61.300 0.056 0.000 1.191 161 I CB 1.555 39.568 38.000 0.022 0.000 1.343 161 I HN 0.582 nan 8.210 nan 0.000 0.458 162 A N 4.687 127.540 122.820 0.054 0.000 2.365 162 A HA 0.966 5.286 4.320 0.000 0.000 0.318 162 A C -0.257 177.331 177.584 0.007 0.000 1.091 162 A CA -0.577 51.496 52.037 0.059 0.000 0.763 162 A CB 1.678 20.764 19.000 0.143 0.000 1.248 162 A HN 0.824 nan 8.150 nan 0.000 0.442 163 G N -0.190 108.601 108.800 -0.015 0.000 2.759 163 G HA2 0.679 4.639 3.960 0.000 0.000 0.297 163 G HA3 0.679 4.639 3.960 0.000 0.000 0.297 163 G C -1.121 173.769 174.900 -0.017 0.000 1.434 163 G CA 0.111 45.199 45.100 -0.021 0.000 0.980 163 G HN 1.766 nan 8.290 nan 0.000 0.531 164 V N -1.131 118.783 119.914 -0.001 0.000 2.962 164 V HA 0.942 5.062 4.120 0.000 0.000 0.313 164 V C 0.301 176.386 176.094 -0.015 0.000 1.099 164 V CA -1.094 61.209 62.300 0.006 0.000 0.971 164 V CB 1.521 33.361 31.823 0.029 0.000 1.028 164 V HN 1.670 nan 8.190 nan 0.000 0.430 165 A N 2.116 124.926 122.820 -0.016 0.000 2.276 165 A HA 0.774 5.094 4.320 0.000 0.000 0.300 165 A C -0.389 177.187 177.584 -0.013 0.000 1.235 165 A CA -0.520 51.497 52.037 -0.034 0.000 0.867 165 A CB 1.054 20.034 19.000 -0.034 0.000 1.137 165 A HN 1.412 nan 8.150 nan 0.000 0.527 166 V N 2.577 122.478 119.914 -0.023 0.000 2.667 166 V HA 0.909 5.029 4.120 0.000 0.000 0.308 166 V C 0.511 176.602 176.094 -0.005 0.000 1.048 166 V CA 0.648 62.949 62.300 0.002 0.000 0.928 166 V CB 1.961 33.797 31.823 0.021 0.000 1.004 166 V HN 1.359 nan 8.190 nan 0.000 0.444 167 G N 3.758 112.566 108.800 0.013 0.000 2.721 167 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 167 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 167 G C -1.718 173.200 174.900 0.030 0.000 1.383 167 G CA -0.667 44.442 45.100 0.016 0.000 0.788 167 G HN 0.665 nan 8.290 nan 0.000 0.500 168 K N 0.058 120.479 120.400 0.034 0.000 2.545 168 K HA 0.631 4.951 4.320 0.000 0.000 0.252 168 K C 0.394 177.022 176.600 0.046 0.000 0.948 168 K CA -0.456 55.855 56.287 0.041 0.000 0.827 168 K CB 1.712 34.239 32.500 0.045 0.000 1.128 168 K HN 0.623 nan 8.250 nan 0.000 0.429 169 A N 2.841 125.689 122.820 0.048 0.000 3.988 169 A HA 0.146 4.466 4.320 0.000 0.000 0.172 169 A C 0.139 177.755 177.584 0.053 0.000 1.739 169 A CA 0.305 52.377 52.037 0.058 0.000 1.323 169 A CB -0.211 18.822 19.000 0.056 0.000 1.178 169 A HN 0.728 nan 8.150 nan 0.000 0.402 170 D N 0.094 120.520 120.400 0.044 0.000 2.934 170 D HA 0.389 5.029 4.640 0.000 0.000 0.237 170 D C 0.925 177.243 176.300 0.030 0.000 1.158 170 D CA 1.239 55.260 54.000 0.035 0.000 0.971 170 D CB -0.291 40.523 40.800 0.024 0.000 1.123 170 D HN 0.854 nan 8.370 nan 0.000 0.467 171 G N -0.323 108.497 108.800 0.034 0.000 2.199 171 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 171 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 171 G C 0.428 175.346 174.900 0.031 0.000 0.982 171 G CA 0.095 45.214 45.100 0.031 0.000 0.632 171 G HN 0.383 nan 8.290 nan 0.000 0.529 172 V N 1.684 121.617 119.914 0.031 0.000 2.435 172 V HA 0.592 4.712 4.120 0.000 0.000 0.290 172 V C 0.789 176.903 176.094 0.033 0.000 1.030 172 V CA -0.830 61.488 62.300 0.030 0.000 0.881 172 V CB 1.770 33.608 31.823 0.026 0.000 0.983 172 V HN 0.298 nan 8.190 nan 0.000 0.445 173 I N 6.129 126.719 120.570 0.033 0.000 2.471 173 I HA 0.327 4.497 4.170 0.000 0.000 0.286 173 I C 0.066 176.202 176.117 0.032 0.000 1.079 173 I CA 0.403 61.724 61.300 0.035 0.000 1.398 173 I CB 0.444 38.466 38.000 0.036 0.000 1.403 173 I HN 0.577 nan 8.210 nan 0.000 0.530 174 I N 4.545 125.135 120.570 0.033 0.000 2.846 174 I HA 0.649 4.819 4.170 0.000 0.000 0.307 174 I C -1.184 174.953 176.117 0.033 0.000 1.053 174 I CA -1.170 60.150 61.300 0.033 0.000 1.050 174 I CB 2.071 40.093 38.000 0.035 0.000 1.239 174 I HN 0.334 nan 8.210 nan 0.000 0.439 175 L N 3.620 124.865 121.223 0.036 0.000 2.313 175 L HA 0.574 4.914 4.340 0.000 0.000 0.283 175 L C -0.900 175.996 176.870 0.044 0.000 1.013 175 L CA 0.343 55.206 54.840 0.039 0.000 0.816 175 L CB 1.129 43.214 42.059 0.043 0.000 1.236 175 L HN 0.807 nan 8.230 nan 0.000 0.419 176 D N 3.551 123.975 120.400 0.040 0.000 4.621 176 D HA -0.165 4.475 4.640 0.000 0.000 0.241 176 D C -1.216 175.110 176.300 0.044 0.000 1.065 176 D CA 0.824 54.852 54.000 0.046 0.000 1.247 176 D CB -0.184 40.656 40.800 0.067 0.000 0.793 176 D HN 0.492 nan 8.370 nan 0.000 0.391 177 L N 2.245 123.488 121.223 0.033 0.000 2.421 177 L HA 0.473 4.813 4.340 0.000 0.000 0.263 177 L C 1.320 178.213 176.870 0.038 0.000 1.122 177 L CA -0.839 54.021 54.840 0.034 0.000 0.804 177 L CB 0.873 42.945 42.059 0.022 0.000 1.150 177 L HN 0.297 nan 8.230 nan 0.000 0.457 178 N N -0.312 118.414 118.700 0.044 0.000 2.476 178 N HA 0.242 4.982 4.740 0.000 0.000 0.276 178 N C 1.088 176.621 175.510 0.039 0.000 1.204 178 N CA 0.429 53.507 53.050 0.047 0.000 0.974 178 N CB 0.925 39.446 38.487 0.056 0.000 1.204 178 N HN 0.665 nan 8.380 nan 0.000 0.543 179 E N -0.651 119.571 120.200 0.037 0.000 2.147 179 E HA -0.229 4.121 4.350 0.000 0.000 0.199 179 E C 1.545 178.162 176.600 0.029 0.000 1.005 179 E CA 2.433 58.846 56.400 0.022 0.000 0.810 179 E CB -1.500 28.218 29.700 0.029 0.000 0.736 179 E HN 0.706 nan 8.360 nan 0.000 0.460 180 T N -0.026 114.579 114.554 0.084 0.000 2.812 180 T HA -0.028 4.322 4.350 0.000 0.000 0.264 180 T C 1.962 176.777 174.700 0.192 0.000 1.042 180 T CA 1.154 63.361 62.100 0.178 0.000 1.140 180 T CB -0.109 68.873 68.868 0.190 0.000 0.870 180 T HN 0.620 nan 8.240 nan 0.000 0.445 181 E N 0.922 121.193 120.200 0.118 0.000 2.107 181 E HA -0.116 4.234 4.350 0.000 0.000 0.191 181 E C 2.093 178.727 176.600 0.056 0.000 0.982 181 E CA 0.692 57.153 56.400 0.102 0.000 0.809 181 E CB -0.046 29.698 29.700 0.072 0.000 0.756 181 E HN 0.333 nan 8.360 nan 0.000 0.459 182 D N 0.436 120.844 120.400 0.013 0.000 2.117 182 D HA -0.156 4.484 4.640 0.000 0.000 0.197 182 D C 1.861 178.104 176.300 -0.096 0.000 0.987 182 D CA 0.930 54.910 54.000 -0.034 0.000 0.829 182 D CB 0.076 40.851 40.800 -0.041 0.000 0.961 182 D HN 0.165 nan 8.370 nan 0.000 0.460 183 M N -1.485 118.016 119.600 -0.166 0.000 2.349 183 M HA -0.091 4.389 4.480 0.000 0.000 0.266 183 M C 0.768 176.689 176.300 -0.632 0.000 1.076 183 M CA 1.133 56.159 55.300 -0.457 0.000 1.126 183 M CB 0.181 32.413 32.600 -0.612 0.000 1.392 183 M HN 0.061 nan 8.290 nan 0.000 0.440 184 W N -0.832 120.470 121.300 0.003 0.000 2.555 184 W HA 0.350 5.010 4.660 0.000 0.000 0.324 184 W C 0.931 177.452 176.519 0.004 0.000 0.973 184 W CA -0.605 56.742 57.345 0.003 0.000 1.481 184 W CB -0.102 29.361 29.460 0.005 0.000 1.064 184 W HN 0.063 nan 8.180 nan 0.000 0.543 185 G N 0.865 109.763 108.800 0.163 0.000 2.527 185 G HA2 0.350 4.310 3.960 0.000 0.000 0.248 185 G HA3 0.350 4.310 3.960 0.000 0.000 0.248 185 G C 0.878 175.820 174.900 0.071 0.000 1.231 185 G CA 0.339 45.502 45.100 0.105 0.000 0.838 185 G HN 0.195 nan 8.290 nan 0.000 0.570 186 E N -0.283 119.954 120.200 0.062 0.000 2.150 186 E HA 0.385 4.735 4.350 0.000 0.000 0.193 186 E C 1.211 177.826 176.600 0.026 0.000 0.985 186 E CA 1.438 57.865 56.400 0.046 0.000 0.814 186 E CB -0.058 29.669 29.700 0.045 0.000 0.752 186 E HN 1.383 nan 8.360 nan 0.000 0.466 187 A N -0.139 122.695 122.820 0.023 0.000 2.515 187 A HA 0.606 4.926 4.320 0.000 0.000 0.298 187 A C -1.770 175.812 177.584 -0.003 0.000 1.059 187 A CA -0.121 51.922 52.037 0.009 0.000 0.698 187 A CB 1.899 20.912 19.000 0.022 0.000 1.289 187 A HN 0.128 nan 8.150 nan 0.000 0.404 188 D N 1.084 121.469 120.400 -0.026 0.000 2.696 188 D HA 0.515 5.155 4.640 0.000 0.000 0.251 188 D C -0.910 175.345 176.300 -0.075 0.000 1.188 188 D CA -0.045 53.930 54.000 -0.042 0.000 0.876 188 D CB 1.181 41.952 40.800 -0.047 0.000 1.334 188 D HN 0.480 nan 8.370 nan 0.000 0.540 189 M N 5.774 125.317 119.600 -0.095 0.000 1.980 189 M HA 0.394 4.874 4.480 0.000 0.000 0.282 189 M C -2.790 173.378 176.300 -0.219 0.000 0.878 189 M CA -1.827 53.363 55.300 -0.184 0.000 0.900 189 M CB 1.825 34.323 32.600 -0.170 0.000 1.577 189 M HN 0.095 nan 8.290 nan 0.000 0.396 190 P HA 0.298 nan 4.420 nan 0.000 0.276 190 P C -1.136 176.003 177.300 -0.268 0.000 1.235 190 P CA 0.178 63.166 63.100 -0.186 0.000 0.772 190 P CB 0.820 32.433 31.700 -0.145 0.000 0.871 191 I N 2.166 122.643 120.570 -0.156 0.000 2.533 191 I HA 0.590 4.760 4.170 0.000 0.000 0.290 191 I C -0.265 175.864 176.117 0.020 0.000 1.056 191 I CA -0.907 60.353 61.300 -0.066 0.000 1.057 191 I CB 2.274 40.305 38.000 0.053 0.000 1.240 191 I HN 0.291 nan 8.210 nan 0.000 0.423 192 A N 7.715 130.569 122.820 0.057 0.000 2.371 192 A HA 0.932 5.252 4.320 0.000 0.000 0.311 192 A C -0.730 176.892 177.584 0.062 0.000 1.068 192 A CA -0.573 51.487 52.037 0.037 0.000 0.744 192 A CB 1.632 20.634 19.000 0.004 0.000 1.239 192 A HN 0.704 nan 8.150 nan 0.000 0.435 193 M N 1.796 121.413 119.600 0.028 0.000 2.644 193 M HA 0.470 4.950 4.480 0.000 0.000 0.304 193 M C -0.744 175.526 176.300 -0.049 0.000 1.215 193 M CA -0.343 54.959 55.300 0.003 0.000 0.871 193 M CB 2.276 34.864 32.600 -0.021 0.000 1.740 193 M HN 0.678 nan 8.290 nan 0.000 0.464 194 M N 2.459 122.019 119.600 -0.067 0.000 2.495 194 M HA 0.224 4.704 4.480 0.000 0.000 0.346 194 M C -1.904 174.262 176.300 -0.222 0.000 1.251 194 M CA -1.620 53.613 55.300 -0.111 0.000 1.249 194 M CB 0.512 33.082 32.600 -0.050 0.000 1.229 194 M HN 0.209 nan 8.290 nan 0.000 0.450 195 P HA -0.099 nan 4.420 nan 0.000 0.216 195 P C 1.035 178.097 177.300 -0.398 0.000 1.150 195 P CA 1.311 64.100 63.100 -0.518 0.000 0.837 195 P CB 0.276 31.392 31.700 -0.974 0.000 0.786 196 S N -1.137 114.324 115.700 -0.399 0.000 2.453 196 S HA 0.039 4.509 4.470 0.000 0.000 0.231 196 S C 1.504 176.056 174.600 -0.080 0.000 1.005 196 S CA 0.828 58.943 58.200 -0.141 0.000 0.949 196 S CB -0.643 62.562 63.200 0.008 0.000 0.774 196 S HN 0.144 nan 8.310 nan 0.000 0.510 197 L N 0.545 121.714 121.223 -0.090 0.000 2.640 197 L HA 0.299 4.639 4.340 0.000 0.000 0.230 197 L C -0.129 176.707 176.870 -0.057 0.000 1.123 197 L CA -0.104 54.704 54.840 -0.053 0.000 0.900 197 L CB -0.495 41.543 42.059 -0.035 0.000 1.146 197 L HN 0.194 nan 8.230 nan 0.000 0.484 198 N N 0.815 119.465 118.700 -0.083 0.000 2.727 198 N HA -0.177 4.563 4.740 0.000 0.000 0.249 198 N C -0.458 175.029 175.510 -0.039 0.000 1.048 198 N CA 0.278 53.285 53.050 -0.071 0.000 0.714 198 N CB -0.508 37.940 38.487 -0.065 0.000 0.959 198 N HN 0.300 nan 8.380 nan 0.000 0.544 199 Q N 0.478 120.257 119.800 -0.035 0.000 2.333 199 Q HA 0.385 4.725 4.340 0.000 0.000 0.265 199 Q C -0.409 175.601 176.000 0.016 0.000 0.989 199 Q CA -0.528 55.270 55.803 -0.008 0.000 0.842 199 Q CB 2.042 30.773 28.738 -0.012 0.000 1.262 199 Q HN 0.089 nan 8.270 nan 0.000 0.451 200 V N 3.029 122.971 119.914 0.047 0.000 2.408 200 V HA 0.095 4.215 4.120 0.000 0.000 0.267 200 V C 1.176 177.312 176.094 0.070 0.000 1.047 200 V CA 0.280 62.636 62.300 0.093 0.000 0.937 200 V CB 1.040 32.947 31.823 0.139 0.000 0.999 200 V HN 0.825 nan 8.190 nan 0.000 0.472 201 T N 4.718 119.314 114.554 0.070 0.000 2.983 201 T HA 0.256 4.606 4.350 0.000 0.000 0.250 201 T C 0.301 175.035 174.700 0.056 0.000 1.037 201 T CA 0.674 62.801 62.100 0.046 0.000 1.142 201 T CB 0.085 68.969 68.868 0.028 0.000 0.876 201 T HN 0.401 nan 8.240 nan 0.000 0.455 202 L N 0.620 121.893 121.223 0.083 0.000 2.422 202 L HA 0.685 5.025 4.340 0.000 0.000 0.264 202 L C -2.090 174.882 176.870 0.171 0.000 0.984 202 L CA -1.102 53.786 54.840 0.080 0.000 0.819 202 L CB 2.350 44.418 42.059 0.016 0.000 1.330 202 L HN 0.145 nan 8.230 nan 0.000 0.410 203 F N 3.421 123.354 119.950 -0.029 0.000 2.722 203 F HA 0.476 5.003 4.527 0.000 0.000 0.336 203 F C -1.035 174.738 175.800 -0.046 0.000 1.216 203 F CA -0.068 57.911 58.000 -0.036 0.000 1.065 203 F CB 1.602 40.576 39.000 -0.044 0.000 1.325 203 F HN 0.490 nan 8.300 nan 0.000 0.524 204 Q N 4.285 123.879 119.800 -0.343 0.000 2.456 204 Q HA 0.774 5.114 4.340 0.000 0.000 0.283 204 Q C -2.101 173.724 176.000 -0.292 0.000 1.084 204 Q CA -1.319 54.366 55.803 -0.197 0.000 0.801 204 Q CB 3.498 32.154 28.738 -0.137 0.000 1.434 204 Q HN 0.632 nan 8.270 nan 0.000 0.419 205 L N 1.796 122.932 121.223 -0.144 0.000 2.516 205 L HA 0.494 4.834 4.340 0.000 0.000 0.267 205 L C -2.095 174.731 176.870 -0.073 0.000 0.957 205 L CA -0.157 54.614 54.840 -0.115 0.000 0.860 205 L CB 1.798 43.816 42.059 -0.067 0.000 1.265 205 L HN 0.747 nan 8.230 nan 0.000 0.403 206 N N 3.730 122.388 118.700 -0.070 0.000 2.372 206 N HA 0.953 5.693 4.740 0.000 0.000 0.291 206 N C 0.090 175.575 175.510 -0.041 0.000 1.024 206 N CA -0.079 52.938 53.050 -0.055 0.000 0.873 206 N CB 2.188 40.638 38.487 -0.061 0.000 1.206 206 N HN 1.034 nan 8.380 nan 0.000 0.486 207 G N -0.115 108.666 108.800 -0.031 0.000 2.337 207 G HA2 0.124 4.084 3.960 0.000 0.000 0.197 207 G HA3 0.124 4.084 3.960 0.000 0.000 0.197 207 G C -1.406 173.488 174.900 -0.010 0.000 1.238 207 G CA -0.482 44.607 45.100 -0.017 0.000 1.119 207 G HN 0.823 nan 8.290 nan 0.000 0.514 208 S N -0.430 115.272 115.700 0.004 0.000 2.547 208 S HA 0.835 5.305 4.470 0.000 0.000 0.281 208 S C -0.442 174.173 174.600 0.025 0.000 1.118 208 S CA -0.319 57.886 58.200 0.008 0.000 0.947 208 S CB 0.967 64.173 63.200 0.010 0.000 1.053 208 S HN 0.715 nan 8.310 nan 0.000 0.482 209 M N 2.607 122.224 119.600 0.028 0.000 2.465 209 M HA 0.295 4.775 4.480 0.000 0.000 0.284 209 M C -0.360 175.973 176.300 0.055 0.000 1.212 209 M CA -0.660 54.675 55.300 0.058 0.000 0.910 209 M CB 2.524 35.187 32.600 0.105 0.000 1.725 209 M HN 0.751 nan 8.290 nan 0.000 0.477 210 T N -1.287 113.309 114.554 0.070 0.000 2.899 210 T HA 0.343 4.693 4.350 0.000 0.000 0.295 210 T C -2.171 172.599 174.700 0.116 0.000 1.033 210 T CA -1.306 60.835 62.100 0.068 0.000 1.084 210 T CB 0.733 69.636 68.868 0.060 0.000 0.979 210 T HN 0.361 nan 8.240 nan 0.000 0.532 211 P HA -0.091 nan 4.420 nan 0.000 0.217 211 P C 0.917 178.368 177.300 0.252 0.000 1.148 211 P CA 1.028 64.228 63.100 0.167 0.000 0.828 211 P CB 0.068 31.826 31.700 0.096 0.000 0.783 212 D N -0.694 119.799 120.400 0.156 0.000 2.091 212 D HA -0.114 4.526 4.640 0.000 0.000 0.199 212 D C 1.905 178.278 176.300 0.121 0.000 0.980 212 D CA 1.036 55.111 54.000 0.125 0.000 0.831 212 D CB -0.575 40.273 40.800 0.079 0.000 0.987 212 D HN 0.265 nan 8.370 nan 0.000 0.460 213 E N -0.177 120.095 120.200 0.120 0.000 2.171 213 E HA -0.199 4.151 4.350 0.000 0.000 0.197 213 E C 1.908 178.597 176.600 0.148 0.000 0.997 213 E CA 0.589 57.055 56.400 0.110 0.000 0.810 213 E CB -0.259 29.500 29.700 0.099 0.000 0.738 213 E HN 0.302 nan 8.360 nan 0.000 0.467 214 F N 1.622 121.610 119.950 0.063 0.000 2.102 214 F HA -0.140 4.387 4.527 0.000 0.000 0.298 214 F C 2.190 178.078 175.800 0.147 0.000 1.105 214 F CA 1.487 59.535 58.000 0.079 0.000 1.239 214 F CB -0.031 39.001 39.000 0.053 0.000 0.991 214 F HN -0.248 nan 8.300 nan 0.000 0.474 215 R N -0.156 120.248 120.500 -0.160 0.000 2.148 215 R HA -0.100 4.240 4.340 0.000 0.000 0.223 215 R C 2.304 178.572 176.300 -0.054 0.000 1.088 215 R CA 1.497 57.490 56.100 -0.178 0.000 0.985 215 R CB -0.192 30.110 30.300 0.003 0.000 0.880 215 R HN 0.484 nan 8.270 nan 0.000 0.451 216 Q N -0.484 119.312 119.800 -0.007 0.000 2.020 216 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 216 Q C 2.196 178.206 176.000 0.016 0.000 0.974 216 Q CA 1.460 57.267 55.803 0.006 0.000 0.829 216 Q CB -0.125 28.626 28.738 0.023 0.000 0.894 216 Q HN 0.316 nan 8.270 nan 0.000 0.433 217 A N 0.748 123.588 122.820 0.033 0.000 1.948 217 A HA -0.224 4.096 4.320 0.000 0.000 0.220 217 A C 1.878 179.525 177.584 0.105 0.000 1.177 217 A CA 1.314 53.383 52.037 0.054 0.000 0.636 217 A CB -0.758 18.278 19.000 0.060 0.000 0.815 217 A HN 0.432 nan 8.150 nan 0.000 0.449 218 F N 0.793 120.649 119.950 -0.156 0.000 2.186 218 F HA -0.075 4.452 4.527 0.000 0.000 0.299 218 F C 1.597 177.343 175.800 -0.090 0.000 1.090 218 F CA 1.705 59.617 58.000 -0.148 0.000 1.307 218 F CB -0.491 38.298 39.000 -0.353 0.000 1.019 218 F HN 0.298 nan 8.300 nan 0.000 0.489 219 D N -0.494 119.859 120.400 -0.078 0.000 2.355 219 D HA -0.046 4.594 4.640 0.000 0.000 0.218 219 D C 1.974 178.223 176.300 -0.085 0.000 1.004 219 D CA 0.275 54.175 54.000 -0.167 0.000 0.880 219 D CB 0.052 40.773 40.800 -0.130 0.000 0.911 219 D HN 0.313 nan 8.370 nan 0.000 0.528 220 L N -0.044 121.163 121.223 -0.027 0.000 2.221 220 L HA 0.304 4.644 4.340 0.000 0.000 0.202 220 L C 2.072 178.945 176.870 0.005 0.000 1.074 220 L CA 1.303 56.140 54.840 -0.005 0.000 0.795 220 L CB -0.746 41.322 42.059 0.015 0.000 0.960 220 L HN -0.057 nan 8.230 nan 0.000 0.458 221 A N -0.628 122.211 122.820 0.033 0.000 1.908 221 A HA -0.173 4.147 4.320 0.000 0.000 0.218 221 A C 2.240 179.837 177.584 0.021 0.000 1.181 221 A CA 2.148 54.217 52.037 0.054 0.000 0.627 221 A CB -1.179 17.899 19.000 0.130 0.000 0.818 221 A HN 0.304 nan 8.150 nan 0.000 0.445 222 V N 0.226 120.116 119.914 -0.039 0.000 2.287 222 V HA -0.324 3.796 4.120 0.000 0.000 0.248 222 V C 2.481 178.545 176.094 -0.050 0.000 1.053 222 V CA 2.485 64.735 62.300 -0.082 0.000 1.027 222 V CB -0.717 30.994 31.823 -0.188 0.000 0.646 222 V HN 0.588 nan 8.190 nan 0.000 0.447 223 K N 0.156 120.531 120.400 -0.042 0.000 2.063 223 K HA -0.144 4.176 4.320 0.000 0.000 0.208 223 K C 2.271 178.873 176.600 0.003 0.000 1.048 223 K CA 1.581 57.856 56.287 -0.019 0.000 0.928 223 K CB -0.733 31.759 32.500 -0.013 0.000 0.713 223 K HN 0.565 nan 8.250 nan 0.000 0.442 224 G N 1.678 110.487 108.800 0.015 0.000 2.421 224 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 224 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 224 G C 1.548 176.465 174.900 0.029 0.000 1.171 224 G CA 0.734 45.852 45.100 0.031 0.000 0.775 224 G HN 0.136 nan 8.290 nan 0.000 0.543 225 I N 1.114 121.698 120.570 0.023 0.000 2.194 225 I HA -0.233 3.937 4.170 0.000 0.000 0.246 225 I C 2.530 178.673 176.117 0.044 0.000 1.093 225 I CA 1.014 62.331 61.300 0.027 0.000 1.355 225 I CB -0.200 37.802 38.000 0.004 0.000 1.046 225 I HN 0.084 nan 8.210 nan 0.000 0.413 226 N N 0.768 119.482 118.700 0.023 0.000 2.166 226 N HA -0.133 4.607 4.740 0.000 0.000 0.186 226 N C 1.858 177.408 175.510 0.066 0.000 1.019 226 N CA 1.409 54.491 53.050 0.054 0.000 0.856 226 N CB -0.262 38.235 38.487 0.017 0.000 0.993 226 N HN 0.377 nan 8.380 nan 0.000 0.426 227 I N 0.666 121.241 120.570 0.008 0.000 2.286 227 I HA -0.156 4.014 4.170 0.000 0.000 0.245 227 I C 1.985 178.024 176.117 -0.131 0.000 1.104 227 I CA 0.682 61.937 61.300 -0.074 0.000 1.397 227 I CB -0.093 37.855 38.000 -0.086 0.000 1.072 227 I HN 0.016 nan 8.210 nan 0.000 0.417 228 I N -0.352 120.190 120.570 -0.047 0.000 2.226 228 I HA -0.341 3.829 4.170 0.000 0.000 0.245 228 I C 2.606 178.762 176.117 0.065 0.000 1.100 228 I CA 1.473 62.773 61.300 0.001 0.000 1.374 228 I CB -0.524 37.538 38.000 0.103 0.000 1.057 228 I HN 0.211 nan 8.210 nan 0.000 0.413 229 Y N 2.574 122.858 120.300 -0.026 0.000 2.151 229 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 229 Y C 2.356 178.237 175.900 -0.033 0.000 1.166 229 Y CA 1.757 59.849 58.100 -0.013 0.000 1.163 229 Y CB -0.557 37.895 38.460 -0.015 0.000 0.974 229 Y HN 0.222 nan 8.280 nan 0.000 0.511 230 N N 0.180 118.822 118.700 -0.096 0.000 2.166 230 N HA -0.169 4.571 4.740 0.000 0.000 0.186 230 N C 1.870 177.259 175.510 -0.201 0.000 1.019 230 N CA 1.713 54.651 53.050 -0.186 0.000 0.856 230 N CB -0.552 37.867 38.487 -0.114 0.000 0.993 230 N HN 0.427 nan 8.380 nan 0.000 0.426 231 L N 0.849 121.958 121.223 -0.190 0.000 2.131 231 L HA -0.033 4.307 4.340 0.000 0.000 0.206 231 L C 2.078 178.864 176.870 -0.140 0.000 1.087 231 L CA 0.825 55.552 54.840 -0.188 0.000 0.767 231 L CB -0.280 41.632 42.059 -0.246 0.000 0.917 231 L HN 0.152 nan 8.230 nan 0.000 0.441 232 E N -0.118 120.021 120.200 -0.101 0.000 2.031 232 E HA -0.205 4.145 4.350 0.000 0.000 0.193 232 E C 2.327 178.848 176.600 -0.130 0.000 0.994 232 E CA 0.750 57.116 56.400 -0.056 0.000 0.800 232 E CB -0.069 29.646 29.700 0.025 0.000 0.752 232 E HN 0.246 nan 8.360 nan 0.000 0.447 233 R N 0.866 121.209 120.500 -0.262 0.000 2.103 233 R HA -0.180 4.160 4.340 0.000 0.000 0.242 233 R C 2.139 178.354 176.300 -0.143 0.000 1.142 233 R CA 1.364 57.317 56.100 -0.244 0.000 0.960 233 R CB -0.305 29.782 30.300 -0.354 0.000 0.858 233 R HN 0.142 nan 8.270 nan 0.000 0.439 234 E N -0.071 120.049 120.200 -0.134 0.000 2.216 234 E HA 0.024 4.374 4.350 0.000 0.000 0.192 234 E C 1.512 178.070 176.600 -0.070 0.000 0.988 234 E CA 1.112 57.456 56.400 -0.093 0.000 0.834 234 E CB -0.049 29.595 29.700 -0.095 0.000 0.772 234 E HN 0.283 nan 8.360 nan 0.000 0.479 235 A N -0.040 122.734 122.820 -0.078 0.000 2.066 235 A HA -0.012 4.308 4.320 0.000 0.000 0.218 235 A C 1.930 179.501 177.584 -0.021 0.000 1.157 235 A CA 0.673 52.678 52.037 -0.054 0.000 0.670 235 A CB -0.337 18.620 19.000 -0.071 0.000 0.804 235 A HN 0.321 nan 8.150 nan 0.000 0.453 236 L N -0.476 120.729 121.223 -0.030 0.000 2.095 236 L HA -0.002 4.338 4.340 0.000 0.000 0.204 236 L C 2.203 179.067 176.870 -0.011 0.000 1.080 236 L CA 1.870 56.700 54.840 -0.016 0.000 0.759 236 L CB -0.495 41.548 42.059 -0.027 0.000 0.914 236 L HN 0.278 nan 8.230 nan 0.000 0.439 237 K N -0.747 119.641 120.400 -0.020 0.000 1.965 237 K HA -0.101 4.219 4.320 0.000 0.000 0.214 237 K C 1.965 178.566 176.600 0.002 0.000 1.046 237 K CA 1.879 58.159 56.287 -0.011 0.000 0.944 237 K CB -0.432 32.057 32.500 -0.018 0.000 0.726 237 K HN 0.399 nan 8.250 nan 0.000 0.441 238 S N -0.189 115.514 115.700 0.005 0.000 2.593 238 S HA 0.142 4.612 4.470 0.000 0.000 0.217 238 S C 0.611 175.244 174.600 0.055 0.000 0.966 238 S CA 0.370 58.585 58.200 0.026 0.000 0.914 238 S CB 0.248 63.464 63.200 0.026 0.000 0.776 238 S HN 0.208 nan 8.310 nan 0.000 0.523 239 K N -1.267 119.162 120.400 0.048 0.000 3.606 239 K HA -0.202 4.118 4.320 0.000 0.000 0.289 239 K C -0.635 176.057 176.600 0.153 0.000 1.221 239 K CA 1.777 58.109 56.287 0.074 0.000 1.028 239 K CB -1.765 30.770 32.500 0.060 0.000 1.299 239 K HN 0.713 nan 8.250 nan 0.000 0.454 240 Y N -0.831 119.453 120.300 -0.027 0.000 2.401 240 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 240 Y C -1.488 174.391 175.900 -0.036 0.000 1.071 240 Y CA -1.099 56.981 58.100 -0.032 0.000 1.049 240 Y CB 1.797 40.244 38.460 -0.023 0.000 1.239 240 Y HN -0.222 nan 8.280 nan 0.000 0.437 241 V N 6.128 125.705 119.914 -0.561 0.000 2.686 241 V HA 0.442 4.562 4.120 0.000 0.000 0.306 241 V C -0.922 174.852 176.094 -0.533 0.000 1.065 241 V CA -0.809 61.228 62.300 -0.438 0.000 0.894 241 V CB 2.056 33.733 31.823 -0.244 0.000 1.004 241 V HN 0.752 nan 8.190 nan 0.000 0.424 242 E N 3.268 123.251 120.200 -0.361 0.000 2.227 242 E HA 0.583 4.933 4.350 0.000 0.000 0.268 242 E C -1.789 174.816 176.600 0.008 0.000 0.907 242 E CA -0.624 55.653 56.400 -0.205 0.000 0.786 242 E CB 3.070 32.665 29.700 -0.175 0.000 1.191 242 E HN 0.493 nan 8.360 nan 0.000 0.411 243 F N 1.365 121.229 119.950 -0.144 0.000 2.730 243 F HA 0.324 4.851 4.527 0.000 0.000 0.335 243 F C -0.397 175.366 175.800 -0.061 0.000 1.212 243 F CA -0.560 57.385 58.000 -0.092 0.000 1.016 243 F CB 0.505 39.451 39.000 -0.089 0.000 1.290 243 F HN 0.380 nan 8.300 nan 0.000 0.495 244 K N 4.352 124.419 120.400 -0.555 0.000 2.295 244 K HA 0.297 4.617 4.320 0.000 0.000 0.270 244 K C 0.132 176.265 176.600 -0.777 0.000 1.011 244 K CA -0.282 55.711 56.287 -0.489 0.000 0.953 244 K CB 0.058 32.373 32.500 -0.309 0.000 0.956 244 K HN 0.783 nan 8.250 nan 0.000 0.477 245 E N 1.328 121.286 120.200 -0.403 0.000 2.708 245 E HA -0.016 4.334 4.350 0.000 0.000 0.260 245 E C 0.073 176.492 176.600 -0.302 0.000 0.937 245 E CA 0.817 57.051 56.400 -0.277 0.000 0.953 245 E CB 0.184 29.819 29.700 -0.107 0.000 0.915 245 E HN 0.702 nan 8.360 nan 0.000 0.487 246 E N 1.476 121.575 120.200 -0.170 0.000 2.356 246 E HA 0.443 4.793 4.350 0.000 0.000 0.275 246 E C -0.318 176.339 176.600 0.095 0.000 0.904 246 E CA -1.055 55.329 56.400 -0.026 0.000 0.757 246 E CB 1.197 30.895 29.700 -0.004 0.000 1.232 246 E HN 0.424 nan 8.360 nan 0.000 0.442 247 G N 1.837 110.673 108.800 0.060 0.000 2.484 247 G HA2 0.202 4.162 3.960 0.000 0.000 0.235 247 G HA3 0.202 4.162 3.960 0.000 0.000 0.235 247 G C 0.441 175.390 174.900 0.083 0.000 1.282 247 G CA -0.328 44.809 45.100 0.062 0.000 0.857 247 G HN 0.379 nan 8.290 nan 0.000 0.571 248 V N 0.000 119.954 119.914 0.067 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.335 62.300 0.059 0.000 1.235 248 V CB 0.000 31.846 31.823 0.039 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556