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 2x0i_1_A DATA FIRST_RESID 22 DATA SEQUENCE MKLGFVGAGR VGSTSAFTCL LNLDVDEIAL VDIAEDLAVG EAMDLAHAAG DATA SEQUENCE IDKYPKIVGG XXDYSLLKGS EIIVVTAGLA RKXPGMTRLD LAHKNAGIIK DATA SEQUENCE DIAKKIVENA ESKILVVTNP MDVMTYIMWK ESGKPRNEVF GMGNQLDSQR DATA SEQUENCE LKERLYNAGX ARXXNRRAWI IGEHGDSMFV AKSLADFDXX GXXXXXXEVX DATA SEQUENCE XXDWEAVEND VRFVAAEVIK RKGATIFGPA VAIYRMVKAV VEDTGEIIPT DATA SEQUENCE SMILQGEYGX IENVAVGVPA KLGKNGAXXE VADIKLSDEE IEKLRNSAKI DATA SEQUENCE LRERLEELGY 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.325 176.300 0.042 0.000 1.140 22 M CA 0.000 55.321 55.300 0.034 0.000 0.988 22 M CB 0.000 32.623 32.600 0.039 0.000 1.302 23 K N 5.216 125.638 120.400 0.037 0.000 2.244 23 K HA 0.767 5.087 4.320 -0.000 0.000 0.260 23 K C -1.731 174.894 176.600 0.042 0.000 0.951 23 K CA -0.596 55.718 56.287 0.045 0.000 0.826 23 K CB 1.445 33.965 32.500 0.035 0.000 1.108 23 K HN 0.755 nan 8.250 nan 0.000 0.433 24 L N 2.837 124.109 121.223 0.082 0.000 2.317 24 L HA 0.544 4.883 4.340 -0.000 0.000 0.281 24 L C 0.452 177.357 176.870 0.059 0.000 1.024 24 L CA -0.968 53.904 54.840 0.054 0.000 0.810 24 L CB 1.931 44.110 42.059 0.201 0.000 1.240 24 L HN 0.773 nan 8.230 nan 0.000 0.427 25 G N 1.696 110.403 108.800 -0.154 0.000 2.420 25 G HA2 0.724 4.684 3.960 -0.000 0.000 0.331 25 G HA3 0.724 4.684 3.960 -0.000 0.000 0.331 25 G C -1.438 173.249 174.900 -0.355 0.000 1.168 25 G CA -0.242 44.800 45.100 -0.097 0.000 0.936 25 G HN 0.309 nan 8.290 nan 0.000 0.479 26 F N 1.313 121.242 119.950 -0.034 0.000 2.612 26 F HA 0.331 4.858 4.527 -0.001 0.000 0.332 26 F C -0.104 175.660 175.800 -0.060 0.000 1.167 26 F CA -0.743 57.236 58.000 -0.034 0.000 0.970 26 F CB 2.581 41.568 39.000 -0.022 0.000 1.234 26 F HN 0.223 nan 8.300 nan 0.000 0.453 27 V N 3.218 123.165 119.914 0.055 0.000 2.348 27 V HA 0.765 4.885 4.120 -0.000 0.000 0.270 27 V C 0.270 176.394 176.094 0.049 0.000 1.037 27 V CA -0.482 61.827 62.300 0.014 0.000 0.872 27 V CB 0.753 32.597 31.823 0.034 0.000 1.002 27 V HN 0.972 nan 8.190 nan 0.000 0.464 28 G N 4.394 113.213 108.800 0.032 0.000 3.380 28 G HA2 0.236 4.196 3.960 -0.000 0.000 0.685 28 G HA3 0.236 4.196 3.960 -0.000 0.000 0.685 28 G C -0.096 174.831 174.900 0.046 0.000 1.136 28 G CA -0.255 44.869 45.100 0.039 0.000 1.011 28 G HN 1.419 nan 8.290 nan 0.000 0.471 29 A N 1.848 124.672 122.820 0.006 0.000 2.708 29 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 29 A C 1.540 179.104 177.584 -0.033 0.000 1.303 29 A CA 1.157 53.180 52.037 -0.023 0.000 0.949 29 A CB -0.149 18.825 19.000 -0.044 0.000 1.121 29 A HN 2.058 nan 8.150 nan 0.000 0.542 30 G N -0.289 108.502 108.800 -0.016 0.000 2.468 30 G HA2 0.208 4.168 3.960 -0.000 0.000 0.264 30 G HA3 0.208 4.168 3.960 -0.000 0.000 0.264 30 G C 0.932 175.808 174.900 -0.040 0.000 1.460 30 G CA -0.393 44.692 45.100 -0.025 0.000 1.060 30 G HN 0.448 nan 8.290 nan 0.000 0.543 31 R N -1.599 118.872 120.500 -0.048 0.000 2.081 31 R HA -0.078 4.261 4.340 -0.000 0.000 0.235 31 R C 2.512 178.772 176.300 -0.068 0.000 1.131 31 R CA 1.273 57.327 56.100 -0.076 0.000 0.960 31 R CB -0.642 29.602 30.300 -0.093 0.000 0.856 31 R HN 0.260 nan 8.270 nan 0.000 0.436 32 V N 0.004 119.897 119.914 -0.034 0.000 2.446 32 V HA -0.049 4.071 4.120 -0.000 0.000 0.244 32 V C 2.386 178.505 176.094 0.042 0.000 1.039 32 V CA 1.849 64.147 62.300 -0.002 0.000 1.045 32 V CB -0.729 31.103 31.823 0.015 0.000 0.681 32 V HN 0.516 nan 8.190 nan 0.000 0.459 33 G N 0.771 109.602 108.800 0.051 0.000 2.491 33 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 33 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 33 G C 1.932 176.809 174.900 -0.039 0.000 1.180 33 G CA 1.697 46.857 45.100 0.100 0.000 0.774 33 G HN 0.627 nan 8.290 nan 0.000 0.562 34 S N -0.174 115.478 115.700 -0.080 0.000 2.368 34 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 34 S C 2.256 176.807 174.600 -0.083 0.000 1.029 34 S CA 2.111 60.227 58.200 -0.141 0.000 0.988 34 S CB -0.817 62.312 63.200 -0.119 0.000 0.838 34 S HN 0.270 nan 8.310 nan 0.000 0.462 35 T N 1.898 116.441 114.554 -0.019 0.000 2.904 35 T HA 0.047 4.397 4.350 -0.000 0.000 0.267 35 T C 2.093 176.884 174.700 0.152 0.000 1.059 35 T CA 1.271 63.428 62.100 0.095 0.000 1.137 35 T CB -0.530 68.375 68.868 0.062 0.000 0.879 35 T HN 0.456 nan 8.240 nan 0.000 0.467 36 S N 1.354 117.114 115.700 0.101 0.000 2.353 36 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 36 S C 2.590 177.253 174.600 0.105 0.000 1.035 36 S CA 1.154 59.457 58.200 0.172 0.000 1.025 36 S CB -0.593 62.785 63.200 0.297 0.000 0.902 36 S HN 0.602 nan 8.310 nan 0.000 0.440 37 A N 0.882 123.562 122.820 -0.232 0.000 1.908 37 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 37 A C 1.907 179.417 177.584 -0.123 0.000 1.181 37 A CA 1.703 53.406 52.037 -0.557 0.000 0.627 37 A CB -0.941 17.302 19.000 -1.260 0.000 0.818 37 A HN 0.521 nan 8.150 nan 0.000 0.445 38 F N 1.479 121.318 119.950 -0.184 0.000 2.065 38 F HA -0.198 4.329 4.527 0.000 0.000 0.298 38 F C 2.459 178.214 175.800 -0.075 0.000 1.112 38 F CA 2.457 60.392 58.000 -0.108 0.000 1.212 38 F CB -1.004 37.952 39.000 -0.075 0.000 0.975 38 F HN 0.210 nan 8.300 nan 0.000 0.476 39 T N 0.094 114.567 114.554 -0.134 0.000 2.684 39 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 39 T C 2.190 176.715 174.700 -0.292 0.000 1.036 39 T CA 1.780 63.698 62.100 -0.303 0.000 1.148 39 T CB -1.124 67.674 68.868 -0.116 0.000 0.863 39 T HN 0.456 nan 8.240 nan 0.000 0.436 40 C N 0.914 120.185 119.300 -0.049 0.000 2.429 40 C HA 0.005 4.465 4.460 -0.000 0.000 0.277 40 C C 2.624 177.603 174.990 -0.019 0.000 1.262 40 C CA 0.302 59.365 59.018 0.076 0.000 1.733 40 C CB -1.371 26.514 27.740 0.242 0.000 2.010 40 C HN 0.505 nan 8.230 nan 0.000 0.483 41 L N 0.415 121.589 121.223 -0.080 0.000 2.131 41 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 41 L C 2.139 178.910 176.870 -0.165 0.000 1.092 41 L CA 1.762 56.547 54.840 -0.091 0.000 0.759 41 L CB -0.620 41.391 42.059 -0.081 0.000 0.903 41 L HN 0.321 nan 8.230 nan 0.000 0.435 42 L N -0.664 120.373 121.223 -0.310 0.000 2.313 42 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 42 L C 1.230 177.960 176.870 -0.233 0.000 1.119 42 L CA 0.697 55.330 54.840 -0.344 0.000 0.809 42 L CB -0.275 41.448 42.059 -0.560 0.000 0.933 42 L HN 0.453 nan 8.230 nan 0.000 0.449 43 N N -1.352 117.233 118.700 -0.192 0.000 2.113 43 N HA 0.271 5.010 4.740 -0.000 0.000 0.223 43 N C -0.061 175.477 175.510 0.047 0.000 1.310 43 N CA 0.072 53.062 53.050 -0.099 0.000 0.896 43 N CB 1.734 40.084 38.487 -0.228 0.000 1.097 43 N HN 0.131 nan 8.380 nan 0.000 0.507 44 L N 1.013 122.266 121.223 0.051 0.000 2.342 44 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 44 L C -0.497 176.402 176.870 0.049 0.000 1.008 44 L CA -0.802 54.088 54.840 0.084 0.000 0.818 44 L CB 1.977 44.111 42.059 0.126 0.000 1.296 44 L HN -0.218 nan 8.230 nan 0.000 0.427 45 D N 2.802 123.232 120.400 0.049 0.000 2.551 45 D HA 0.165 4.805 4.640 -0.000 0.000 0.223 45 D C -0.228 176.100 176.300 0.047 0.000 1.144 45 D CA 0.150 54.175 54.000 0.042 0.000 1.025 45 D CB 0.508 41.330 40.800 0.038 0.000 1.085 45 D HN 0.179 nan 8.370 nan 0.000 0.506 46 V N -0.997 118.947 119.914 0.050 0.000 2.481 46 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 46 V C 0.687 176.814 176.094 0.056 0.000 1.042 46 V CA -0.574 61.761 62.300 0.059 0.000 0.928 46 V CB 2.379 34.247 31.823 0.074 0.000 0.986 46 V HN 0.042 nan 8.190 nan 0.000 0.462 47 D N 2.281 122.714 120.400 0.055 0.000 2.259 47 D HA 0.110 4.750 4.640 -0.000 0.000 0.216 47 D C 0.510 176.844 176.300 0.056 0.000 0.961 47 D CA 1.020 55.052 54.000 0.053 0.000 0.878 47 D CB 0.954 41.781 40.800 0.045 0.000 1.009 47 D HN 0.858 nan 8.370 nan 0.000 0.490 48 E N 0.094 120.329 120.200 0.058 0.000 2.314 48 E HA 0.520 4.870 4.350 -0.000 0.000 0.272 48 E C -1.459 175.191 176.600 0.083 0.000 0.884 48 E CA -0.493 55.944 56.400 0.061 0.000 0.753 48 E CB 2.107 31.838 29.700 0.051 0.000 1.213 48 E HN -0.143 nan 8.360 nan 0.000 0.432 49 I N 2.661 123.282 120.570 0.085 0.000 2.498 49 I HA 0.622 4.792 4.170 -0.000 0.000 0.290 49 I C -0.747 175.434 176.117 0.107 0.000 1.032 49 I CA -0.797 60.582 61.300 0.131 0.000 1.073 49 I CB 1.973 40.025 38.000 0.087 0.000 1.251 49 I HN 0.583 nan 8.210 nan 0.000 0.426 50 A N 7.470 130.387 122.820 0.162 0.000 2.355 50 A HA 0.908 5.228 4.320 -0.000 0.000 0.317 50 A C -1.121 176.545 177.584 0.137 0.000 1.094 50 A CA -0.463 51.635 52.037 0.102 0.000 0.764 50 A CB 1.146 20.183 19.000 0.061 0.000 1.230 50 A HN 0.672 nan 8.150 nan 0.000 0.448 51 L N 3.003 124.253 121.223 0.045 0.000 2.372 51 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 51 L C -0.840 176.005 176.870 -0.042 0.000 0.989 51 L CA -0.697 54.158 54.840 0.026 0.000 0.841 51 L CB 1.689 43.729 42.059 -0.032 0.000 1.225 51 L HN 0.423 nan 8.230 nan 0.000 0.414 52 V N 1.786 121.648 119.914 -0.086 0.000 2.532 52 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 52 V C -0.520 175.478 176.094 -0.161 0.000 1.041 52 V CA -0.344 61.829 62.300 -0.211 0.000 0.926 52 V CB 1.919 33.454 31.823 -0.480 0.000 0.992 52 V HN 0.719 nan 8.190 nan 0.000 0.457 53 D N 1.947 122.267 120.400 -0.134 0.000 2.745 53 D HA 0.282 4.922 4.640 -0.000 0.000 0.221 53 D C 0.583 176.868 176.300 -0.026 0.000 1.237 53 D CA -0.520 53.445 54.000 -0.059 0.000 0.781 53 D CB 1.963 42.741 40.800 -0.037 0.000 1.575 53 D HN 0.326 nan 8.370 nan 0.000 0.482 54 I N 0.866 121.444 120.570 0.014 0.000 2.454 54 I HA -0.078 4.092 4.170 -0.000 0.000 0.254 54 I C 1.511 177.636 176.117 0.013 0.000 1.156 54 I CA 0.672 61.990 61.300 0.031 0.000 1.433 54 I CB -0.303 37.723 38.000 0.045 0.000 1.082 54 I HN 0.290 nan 8.210 nan 0.000 0.432 55 A N 1.816 124.637 122.820 0.002 0.000 2.797 55 A HA 0.058 4.377 4.320 -0.000 0.000 0.296 55 A C 1.504 179.080 177.584 -0.013 0.000 1.580 55 A CA -0.128 51.906 52.037 -0.005 0.000 1.277 55 A CB -0.335 18.660 19.000 -0.009 0.000 1.101 55 A HN 0.331 nan 8.150 nan 0.000 0.562 56 E N 1.653 121.848 120.200 -0.009 0.000 2.023 56 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 56 E C 0.742 177.330 176.600 -0.020 0.000 1.003 56 E CA 1.749 58.141 56.400 -0.015 0.000 0.809 56 E CB 0.050 29.746 29.700 -0.006 0.000 0.755 56 E HN 0.782 nan 8.360 nan 0.000 0.449 57 D N 0.550 120.940 120.400 -0.016 0.000 2.123 57 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 57 D C 2.152 178.435 176.300 -0.029 0.000 0.992 57 D CA 0.632 54.620 54.000 -0.020 0.000 0.833 57 D CB -0.230 40.561 40.800 -0.015 0.000 0.954 57 D HN 0.131 nan 8.370 nan 0.000 0.455 58 L N 1.238 122.444 121.223 -0.029 0.000 2.043 58 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 58 L C 2.183 179.025 176.870 -0.047 0.000 1.075 58 L CA 2.165 56.983 54.840 -0.037 0.000 0.752 58 L CB -0.642 41.398 42.059 -0.032 0.000 0.891 58 L HN -0.042 nan 8.230 nan 0.000 0.432 59 A N -1.377 121.417 122.820 -0.044 0.000 1.930 59 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 59 A C 2.258 179.809 177.584 -0.056 0.000 1.175 59 A CA 1.789 53.795 52.037 -0.052 0.000 0.627 59 A CB -1.003 17.968 19.000 -0.050 0.000 0.815 59 A HN 0.330 nan 8.150 nan 0.000 0.443 60 V N -0.219 119.667 119.914 -0.047 0.000 2.307 60 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 60 V C 2.810 178.865 176.094 -0.064 0.000 1.045 60 V CA 1.943 64.214 62.300 -0.047 0.000 1.024 60 V CB -1.294 30.509 31.823 -0.033 0.000 0.651 60 V HN 0.598 nan 8.190 nan 0.000 0.449 61 G N -0.637 108.125 108.800 -0.065 0.000 2.422 61 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.218 61 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.218 61 G C 1.475 176.308 174.900 -0.111 0.000 1.146 61 G CA 0.543 45.595 45.100 -0.081 0.000 0.769 61 G HN 0.463 nan 8.290 nan 0.000 0.547 62 E N 0.951 121.090 120.200 -0.102 0.000 2.077 62 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 62 E C 2.941 179.462 176.600 -0.133 0.000 0.989 62 E CA 1.041 57.370 56.400 -0.120 0.000 0.800 62 E CB -0.558 29.076 29.700 -0.110 0.000 0.746 62 E HN 0.358 nan 8.360 nan 0.000 0.452 63 A N 1.428 124.180 122.820 -0.113 0.000 1.858 63 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 63 A C 2.340 179.839 177.584 -0.141 0.000 1.190 63 A CA 1.812 53.786 52.037 -0.105 0.000 0.617 63 A CB -0.583 18.374 19.000 -0.071 0.000 0.827 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 M N -0.882 118.615 119.600 -0.172 0.000 2.073 64 M HA -0.211 4.268 4.480 -0.000 0.000 0.258 64 M C 1.990 177.948 176.300 -0.571 0.000 1.070 64 M CA 2.208 57.329 55.300 -0.298 0.000 1.103 64 M CB -0.787 31.669 32.600 -0.239 0.000 1.321 64 M HN 0.428 nan 8.290 nan 0.000 0.405 65 D N 0.649 120.800 120.400 -0.415 0.000 2.144 65 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 65 D C 1.989 178.157 176.300 -0.220 0.000 0.984 65 D CA 1.136 54.920 54.000 -0.360 0.000 0.834 65 D CB -0.090 40.583 40.800 -0.212 0.000 0.955 65 D HN 0.287 nan 8.370 nan 0.000 0.465 66 L N -0.132 120.997 121.223 -0.157 0.000 2.083 66 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 66 L C 2.530 179.380 176.870 -0.034 0.000 1.083 66 L CA 1.047 55.855 54.840 -0.052 0.000 0.752 66 L CB -0.423 41.605 42.059 -0.052 0.000 0.899 66 L HN 0.032 nan 8.230 nan 0.000 0.433 67 A N -0.494 122.277 122.820 -0.083 0.000 1.873 67 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 67 A C 1.992 179.617 177.584 0.068 0.000 1.186 67 A CA 1.410 53.438 52.037 -0.016 0.000 0.616 67 A CB -0.909 18.091 19.000 0.001 0.000 0.823 67 A HN 0.483 nan 8.150 nan 0.000 0.442 68 H N -0.445 118.608 119.070 -0.029 0.000 2.352 68 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 68 H C 2.550 177.858 175.328 -0.032 0.000 1.097 68 H CA 0.735 56.763 56.048 -0.032 0.000 1.311 68 H CB -0.058 29.689 29.762 -0.026 0.000 1.377 68 H HN 0.563 nan 8.280 nan 0.000 0.504 69 A N 1.750 124.638 122.820 0.112 0.000 1.865 69 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 69 A C 2.304 179.915 177.584 0.045 0.000 1.191 69 A CA 1.262 53.365 52.037 0.111 0.000 0.623 69 A CB -1.060 18.068 19.000 0.212 0.000 0.826 69 A HN 0.454 nan 8.150 nan 0.000 0.444 70 A N -0.352 122.470 122.820 0.003 0.000 1.992 70 A HA 0.293 4.612 4.320 -0.000 0.000 0.203 70 A C 1.922 179.381 177.584 -0.207 0.000 1.420 70 A CA 1.329 53.314 52.037 -0.087 0.000 1.302 70 A CB -1.976 16.969 19.000 -0.091 0.000 0.726 70 A HN 1.865 nan 8.150 nan 0.000 0.565 71 G N 0.127 108.860 108.800 -0.113 0.000 2.340 71 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.302 71 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.302 71 G C 0.786 175.655 174.900 -0.053 0.000 1.027 71 G CA 1.448 46.515 45.100 -0.056 0.000 0.695 71 G HN 1.510 nan 8.290 nan 0.000 0.541 72 I N -4.851 115.669 120.570 -0.084 0.000 3.707 72 I HA 0.341 4.511 4.170 -0.000 0.000 0.330 72 I C 0.104 176.186 176.117 -0.060 0.000 1.572 72 I CA -0.022 61.242 61.300 -0.061 0.000 1.104 72 I CB 0.302 38.263 38.000 -0.065 0.000 1.240 72 I HN -0.126 nan 8.210 nan 0.000 0.475 73 D N 1.745 122.091 120.400 -0.090 0.000 2.882 73 D HA -0.175 4.465 4.640 -0.000 0.000 0.229 73 D C 0.005 176.312 176.300 0.011 0.000 1.167 73 D CA 1.079 55.076 54.000 -0.004 0.000 0.759 73 D CB -0.745 40.127 40.800 0.120 0.000 1.088 73 D HN 0.645 nan 8.370 nan 0.000 0.425 74 K N -0.192 120.112 120.400 -0.161 0.000 2.130 74 K HA 0.411 4.731 4.320 -0.000 0.000 0.268 74 K C -0.057 176.388 176.600 -0.259 0.000 0.983 74 K CA -0.378 55.865 56.287 -0.072 0.000 0.893 74 K CB 0.932 33.399 32.500 -0.056 0.000 1.066 74 K HN -0.006 nan 8.250 nan 0.000 0.450 75 Y N 1.796 122.108 120.300 0.020 0.000 2.555 75 Y HA 0.161 4.711 4.550 -0.000 0.000 0.317 75 Y C -1.926 173.988 175.900 0.023 0.000 0.928 75 Y CA -1.694 56.420 58.100 0.024 0.000 1.116 75 Y CB 0.187 38.660 38.460 0.021 0.000 1.169 75 Y HN 0.529 nan 8.280 nan 0.000 0.627 76 P HA 0.178 nan 4.420 nan 0.000 0.276 76 P C -0.614 176.731 177.300 0.074 0.000 1.261 76 P CA -0.710 62.440 63.100 0.084 0.000 0.800 76 P CB 1.509 33.243 31.700 0.056 0.000 1.066 77 K N 1.366 121.804 120.400 0.062 0.000 2.349 77 K HA 0.301 4.621 4.320 -0.000 0.000 0.289 77 K C -0.510 176.115 176.600 0.041 0.000 1.064 77 K CA -0.257 56.061 56.287 0.051 0.000 0.947 77 K CB -0.269 32.258 32.500 0.045 0.000 1.007 77 K HN 0.389 nan 8.250 nan 0.000 0.478 78 I N 6.269 126.857 120.570 0.030 0.000 2.390 78 I HA 0.172 4.342 4.170 -0.000 0.000 0.283 78 I C -0.363 175.757 176.117 0.004 0.000 1.016 78 I CA -1.141 60.166 61.300 0.013 0.000 1.151 78 I CB 1.451 39.447 38.000 -0.007 0.000 1.293 78 I HN 0.274 nan 8.210 nan 0.000 0.458 79 V N 2.374 122.292 119.914 0.007 0.000 2.667 79 V HA 1.023 5.143 4.120 -0.000 0.000 0.308 79 V C 0.111 176.198 176.094 -0.012 0.000 1.048 79 V CA -0.454 61.846 62.300 -0.000 0.000 0.928 79 V CB 1.549 33.377 31.823 0.008 0.000 1.004 79 V HN 0.781 nan 8.190 nan 0.000 0.444 80 G N 0.727 109.514 108.800 -0.022 0.000 2.662 80 G HA2 0.877 4.836 3.960 -0.000 0.000 0.302 80 G HA3 0.877 4.836 3.960 -0.000 0.000 0.302 80 G C -0.468 174.411 174.900 -0.034 0.000 1.389 80 G CA -0.200 44.880 45.100 -0.034 0.000 0.998 80 G HN 1.522 nan 8.290 nan 0.000 0.502 85 Y N 1.054 121.359 120.300 0.008 0.000 2.483 85 Y HA -0.181 4.369 4.550 -0.001 0.000 0.291 85 Y C 2.526 178.430 175.900 0.007 0.000 1.143 85 Y CA 1.215 59.319 58.100 0.007 0.000 1.289 85 Y CB -0.044 38.417 38.460 0.002 0.000 0.983 85 Y HN 0.435 nan 8.280 nan 0.000 0.556 86 S N 0.456 116.231 115.700 0.125 0.000 2.380 86 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 86 S C 1.840 176.464 174.600 0.041 0.000 1.043 86 S CA 1.561 59.803 58.200 0.070 0.000 1.038 86 S CB -1.116 62.115 63.200 0.051 0.000 0.872 86 S HN 0.550 nan 8.310 nan 0.000 0.456 87 L N 0.667 121.900 121.223 0.017 0.000 2.270 87 L HA -0.100 4.239 4.340 -0.000 0.000 0.217 87 L C 2.313 179.189 176.870 0.011 0.000 1.107 87 L CA 1.029 55.871 54.840 0.003 0.000 0.772 87 L CB -0.716 41.330 42.059 -0.022 0.000 0.902 87 L HN 0.368 nan 8.230 nan 0.000 0.439 88 L N -0.774 120.459 121.223 0.017 0.000 2.341 88 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 88 L C 0.972 177.856 176.870 0.024 0.000 1.115 88 L CA 0.145 54.997 54.840 0.020 0.000 0.820 88 L CB -0.300 41.780 42.059 0.036 0.000 0.944 88 L HN 0.129 nan 8.230 nan 0.000 0.452 89 K N 0.876 121.294 120.400 0.030 0.000 2.511 89 K HA 0.023 4.343 4.320 -0.000 0.000 0.277 89 K C 1.093 177.705 176.600 0.020 0.000 1.025 89 K CA 0.820 57.122 56.287 0.025 0.000 1.112 89 K CB 0.025 32.540 32.500 0.026 0.000 0.859 89 K HN 0.338 nan 8.250 nan 0.000 0.485 90 G N 1.756 110.565 108.800 0.016 0.000 2.232 90 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.226 90 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.226 90 G C 0.005 174.911 174.900 0.010 0.000 0.996 90 G CA -0.063 45.046 45.100 0.014 0.000 0.626 90 G HN 0.554 nan 8.290 nan 0.000 0.509 91 S N 0.712 116.414 115.700 0.005 0.000 2.546 91 S HA 0.302 4.772 4.470 -0.000 0.000 0.290 91 S C 1.207 175.799 174.600 -0.013 0.000 1.290 91 S CA 0.665 58.860 58.200 -0.008 0.000 1.069 91 S CB 1.722 64.905 63.200 -0.028 0.000 0.846 91 S HN 0.562 nan 8.310 nan 0.000 0.495 92 E N 2.318 122.511 120.200 -0.012 0.000 2.152 92 E HA 0.085 4.435 4.350 -0.000 0.000 0.192 92 E C 0.321 176.906 176.600 -0.024 0.000 0.983 92 E CA 0.659 57.054 56.400 -0.008 0.000 0.818 92 E CB 0.263 29.965 29.700 0.003 0.000 0.758 92 E HN 0.682 nan 8.360 nan 0.000 0.467 93 I N 0.137 120.672 120.570 -0.057 0.000 2.908 93 I HA 0.327 4.497 4.170 -0.000 0.000 0.300 93 I C -1.777 174.232 176.117 -0.180 0.000 1.385 93 I CA -0.893 60.346 61.300 -0.102 0.000 1.004 93 I CB 2.017 39.967 38.000 -0.084 0.000 1.309 93 I HN -0.114 nan 8.210 nan 0.000 0.449 94 I N 6.761 127.201 120.570 -0.216 0.000 2.447 94 I HA 0.329 4.498 4.170 -0.000 0.000 0.287 94 I C -0.790 175.140 176.117 -0.313 0.000 1.023 94 I CA -0.854 60.282 61.300 -0.273 0.000 1.083 94 I CB 1.988 39.893 38.000 -0.159 0.000 1.245 94 I HN 0.129 nan 8.210 nan 0.000 0.434 95 V N 7.355 126.988 119.914 -0.469 0.000 2.389 95 V HA 0.185 4.304 4.120 -0.000 0.000 0.264 95 V C 0.159 176.171 176.094 -0.138 0.000 1.049 95 V CA -0.504 61.613 62.300 -0.305 0.000 0.932 95 V CB 1.299 32.937 31.823 -0.309 0.000 1.011 95 V HN 0.381 nan 8.190 nan 0.000 0.475 96 V N 5.423 125.284 119.914 -0.088 0.000 2.334 96 V HA 0.267 4.387 4.120 -0.000 0.000 0.267 96 V C 1.052 177.148 176.094 0.004 0.000 1.040 96 V CA 0.158 62.443 62.300 -0.026 0.000 0.866 96 V CB 1.009 32.813 31.823 -0.032 0.000 1.019 96 V HN 1.039 nan 8.190 nan 0.000 0.468 97 T N 0.791 115.367 114.554 0.037 0.000 3.084 97 T HA 0.415 4.765 4.350 -0.000 0.000 0.270 97 T C 0.695 175.418 174.700 0.038 0.000 1.008 97 T CA 0.366 62.490 62.100 0.041 0.000 0.900 97 T CB 0.508 69.412 68.868 0.061 0.000 1.084 97 T HN 0.671 nan 8.240 nan 0.000 0.538 98 A N 0.643 123.488 122.820 0.041 0.000 2.462 98 A HA 0.734 5.054 4.320 -0.000 0.000 0.243 98 A C 1.108 178.717 177.584 0.040 0.000 1.076 98 A CA 0.510 52.574 52.037 0.044 0.000 0.773 98 A CB -0.464 18.573 19.000 0.061 0.000 1.010 98 A HN 1.221 nan 8.150 nan 0.000 0.493 99 G N -0.083 108.740 108.800 0.038 0.000 2.295 99 G HA2 0.340 4.300 3.960 -0.000 0.000 0.155 99 G HA3 0.340 4.300 3.960 -0.000 0.000 0.155 99 G C -1.307 173.611 174.900 0.030 0.000 1.307 99 G CA -0.327 44.794 45.100 0.036 0.000 1.140 99 G HN 1.148 nan 8.290 nan 0.000 0.470 100 L N 0.420 121.661 121.223 0.029 0.000 2.431 100 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 100 L C 0.520 177.404 176.870 0.024 0.000 0.978 100 L CA -0.680 54.175 54.840 0.024 0.000 0.822 100 L CB 2.121 44.195 42.059 0.026 0.000 1.310 100 L HN 1.112 nan 8.230 nan 0.000 0.409 101 A N 2.684 125.515 122.820 0.019 0.000 2.252 101 A HA 0.908 5.228 4.320 -0.000 0.000 0.305 101 A C -0.452 177.141 177.584 0.016 0.000 1.097 101 A CA -0.304 51.745 52.037 0.019 0.000 0.849 101 A CB 1.389 20.398 19.000 0.015 0.000 1.142 101 A HN 0.812 nan 8.150 nan 0.000 0.499 102 R N -0.799 119.711 120.500 0.016 0.000 2.795 102 R HA 0.728 5.068 4.340 -0.000 0.000 0.268 102 R C -1.381 174.925 176.300 0.010 0.000 1.041 102 R CA -0.553 55.555 56.100 0.014 0.000 0.927 102 R CB 1.654 31.965 30.300 0.019 0.000 1.235 102 R HN 0.852 nan 8.270 nan 0.000 0.463 106 G N 1.802 110.602 108.800 -0.001 0.000 5.260 106 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.276 106 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.276 106 G C 0.477 175.380 174.900 0.004 0.000 1.357 106 G CA 0.457 45.557 45.100 0.000 0.000 1.008 106 G HN 0.468 nan 8.290 nan 0.000 0.777 107 M N 2.479 122.083 119.600 0.007 0.000 2.166 107 M HA 0.054 4.533 4.480 -0.000 0.000 0.468 107 M C 1.359 177.669 176.300 0.016 0.000 1.270 107 M CA 0.903 56.210 55.300 0.012 0.000 0.685 107 M CB -1.705 30.902 32.600 0.013 0.000 1.934 107 M HN 0.970 nan 8.290 nan 0.000 0.548 108 T N 2.933 117.499 114.554 0.021 0.000 2.939 108 T HA 0.039 4.389 4.350 -0.000 0.000 0.319 108 T C 1.540 176.259 174.700 0.032 0.000 1.082 108 T CA 0.253 62.368 62.100 0.026 0.000 1.133 108 T CB 0.717 69.605 68.868 0.033 0.000 1.019 108 T HN 0.717 nan 8.240 nan 0.000 0.548 109 R N 1.509 122.027 120.500 0.030 0.000 2.096 109 R HA -0.071 4.268 4.340 -0.000 0.000 0.229 109 R C 2.345 178.671 176.300 0.044 0.000 1.134 109 R CA 1.742 57.861 56.100 0.031 0.000 0.917 109 R CB -0.769 29.546 30.300 0.025 0.000 0.832 109 R HN 0.643 nan 8.270 nan 0.000 0.430 110 L N 1.556 122.812 121.223 0.055 0.000 2.137 110 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 110 L C 1.582 178.543 176.870 0.151 0.000 1.085 110 L CA 1.945 56.837 54.840 0.086 0.000 0.760 110 L CB -0.680 41.443 42.059 0.106 0.000 0.893 110 L HN 0.188 nan 8.230 nan 0.000 0.434 111 D N -0.828 119.643 120.400 0.119 0.000 2.104 111 D HA -0.195 4.444 4.640 -0.000 0.000 0.194 111 D C 2.158 178.527 176.300 0.114 0.000 0.994 111 D CA 1.862 55.932 54.000 0.117 0.000 0.830 111 D CB -0.159 40.679 40.800 0.064 0.000 0.959 111 D HN 0.453 nan 8.370 nan 0.000 0.452 112 L N -0.512 120.757 121.223 0.077 0.000 2.093 112 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 112 L C 2.233 179.141 176.870 0.064 0.000 1.085 112 L CA 1.967 56.846 54.840 0.063 0.000 0.755 112 L CB -1.332 40.753 42.059 0.044 0.000 0.904 112 L HN -0.056 nan 8.230 nan 0.000 0.435 113 A N -0.171 122.678 122.820 0.048 0.000 1.873 113 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 113 A C 2.161 179.740 177.584 -0.008 0.000 1.193 113 A CA 2.184 54.221 52.037 -0.000 0.000 0.629 113 A CB -1.339 17.633 19.000 -0.046 0.000 0.826 113 A HN 0.705 nan 8.150 nan 0.000 0.447 114 H N -0.369 118.731 119.070 0.050 0.000 2.267 114 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 114 H C 2.217 177.576 175.328 0.052 0.000 1.080 114 H CA 2.181 58.263 56.048 0.057 0.000 1.278 114 H CB -0.037 29.753 29.762 0.046 0.000 1.365 114 H HN 0.461 nan 8.280 nan 0.000 0.489 115 K N 0.139 120.641 120.400 0.171 0.000 2.009 115 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 115 K C 1.967 178.615 176.600 0.080 0.000 1.049 115 K CA 1.535 57.885 56.287 0.105 0.000 0.929 115 K CB -0.096 32.450 32.500 0.076 0.000 0.714 115 K HN 0.284 nan 8.250 nan 0.000 0.440 116 N N 0.779 119.518 118.700 0.065 0.000 2.166 116 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 116 N C 1.678 177.215 175.510 0.045 0.000 1.019 116 N CA 1.253 54.332 53.050 0.048 0.000 0.856 116 N CB -0.335 38.173 38.487 0.036 0.000 0.993 116 N HN 0.209 nan 8.380 nan 0.000 0.426 117 A N 0.507 123.356 122.820 0.050 0.000 1.972 117 A HA -0.005 4.314 4.320 -0.000 0.000 0.219 117 A C 2.350 179.986 177.584 0.086 0.000 1.169 117 A CA 1.836 53.903 52.037 0.051 0.000 0.635 117 A CB -1.066 17.971 19.000 0.062 0.000 0.810 117 A HN 0.354 nan 8.150 nan 0.000 0.446 118 G N 0.093 108.951 108.800 0.096 0.000 2.404 118 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 118 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 118 G C 1.510 176.445 174.900 0.059 0.000 1.174 118 G CA 1.112 46.265 45.100 0.088 0.000 0.780 118 G HN 0.488 nan 8.290 nan 0.000 0.537 119 I N 0.702 121.303 120.570 0.052 0.000 2.252 119 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 119 I C 2.546 178.683 176.117 0.034 0.000 1.102 119 I CA 0.394 61.719 61.300 0.043 0.000 1.385 119 I CB -0.162 37.867 38.000 0.048 0.000 1.064 119 I HN 0.063 nan 8.210 nan 0.000 0.414 120 I N 1.230 121.818 120.570 0.029 0.000 2.142 120 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 120 I C 2.576 178.694 176.117 0.003 0.000 1.078 120 I CA 1.610 62.917 61.300 0.012 0.000 1.343 120 I CB -1.170 36.827 38.000 -0.004 0.000 1.046 120 I HN 0.300 nan 8.210 nan 0.000 0.405 121 K N 0.672 121.085 120.400 0.020 0.000 2.089 121 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 121 K C 1.948 178.546 176.600 -0.004 0.000 1.048 121 K CA 2.155 58.460 56.287 0.030 0.000 0.926 121 K CB -0.195 32.363 32.500 0.097 0.000 0.714 121 K HN 0.209 nan 8.250 nan 0.000 0.448 122 D N 0.368 120.764 120.400 -0.007 0.000 2.178 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 122 D C 1.938 178.179 176.300 -0.097 0.000 0.974 122 D CA 0.889 54.862 54.000 -0.045 0.000 0.841 122 D CB 0.079 40.863 40.800 -0.026 0.000 0.953 122 D HN 0.337 nan 8.370 nan 0.000 0.478 123 I N 0.681 121.217 120.570 -0.056 0.000 2.233 123 I HA -0.185 3.984 4.170 -0.000 0.000 0.243 123 I C 2.628 178.704 176.117 -0.069 0.000 1.093 123 I CA 0.795 62.061 61.300 -0.056 0.000 1.380 123 I CB -0.247 37.787 38.000 0.057 0.000 1.067 123 I HN -0.081 nan 8.210 nan 0.000 0.413 124 A N 1.134 123.926 122.820 -0.046 0.000 1.903 124 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 124 A C 2.274 179.815 177.584 -0.071 0.000 1.191 124 A CA 1.861 53.867 52.037 -0.052 0.000 0.638 124 A CB -0.498 18.469 19.000 -0.055 0.000 0.823 124 A HN 0.237 nan 8.150 nan 0.000 0.451 125 K N 0.065 120.414 120.400 -0.086 0.000 2.032 125 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 125 K C 1.889 178.415 176.600 -0.123 0.000 1.048 125 K CA 1.903 58.133 56.287 -0.095 0.000 0.927 125 K CB -0.486 31.959 32.500 -0.092 0.000 0.712 125 K HN 0.617 nan 8.250 nan 0.000 0.441 126 K N 0.512 120.787 120.400 -0.208 0.000 2.097 126 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 126 K C 2.272 178.813 176.600 -0.098 0.000 1.050 126 K CA 0.908 57.023 56.287 -0.287 0.000 0.938 126 K CB -0.154 31.840 32.500 -0.843 0.000 0.718 126 K HN 0.077 nan 8.250 nan 0.000 0.442 127 I N 0.717 121.268 120.570 -0.033 0.000 2.454 127 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 127 I C 2.003 178.123 176.117 0.004 0.000 1.156 127 I CA 0.905 62.227 61.300 0.038 0.000 1.433 127 I CB -0.068 37.949 38.000 0.029 0.000 1.082 127 I HN -0.046 nan 8.210 nan 0.000 0.432 128 V N 1.115 121.014 119.914 -0.025 0.000 2.535 128 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 128 V C 1.774 177.856 176.094 -0.020 0.000 1.045 128 V CA 1.493 63.778 62.300 -0.026 0.000 1.058 128 V CB -0.557 31.241 31.823 -0.041 0.000 0.689 128 V HN 0.552 nan 8.190 nan 0.000 0.461 129 E N -0.350 119.834 120.200 -0.027 0.000 2.304 129 E HA 0.103 4.453 4.350 -0.000 0.000 0.212 129 E C 0.717 177.318 176.600 0.001 0.000 1.185 129 E CA 0.071 56.460 56.400 -0.018 0.000 1.326 129 E CB -0.075 29.606 29.700 -0.031 0.000 1.283 129 E HN 0.520 nan 8.360 nan 0.000 0.440 130 N N -0.107 118.603 118.700 0.015 0.000 2.216 130 N HA 0.131 4.870 4.740 -0.000 0.000 0.282 130 N C -0.661 174.867 175.510 0.031 0.000 0.914 130 N CA 0.531 53.603 53.050 0.037 0.000 0.805 130 N CB 1.244 39.778 38.487 0.079 0.000 1.883 130 N HN 0.217 nan 8.380 nan 0.000 0.871 131 A N 0.809 123.646 122.820 0.027 0.000 2.435 131 A HA 0.451 4.771 4.320 -0.000 0.000 0.304 131 A C 0.146 177.734 177.584 0.007 0.000 1.064 131 A CA -0.314 51.733 52.037 0.017 0.000 0.727 131 A CB 1.181 20.193 19.000 0.019 0.000 1.284 131 A HN 0.204 nan 8.150 nan 0.000 0.415 132 E N 0.601 120.802 120.200 0.003 0.000 2.418 132 E HA -0.224 4.125 4.350 -0.000 0.000 0.256 132 E C -0.005 176.597 176.600 0.004 0.000 1.575 132 E CA 1.217 57.620 56.400 0.006 0.000 0.845 132 E CB -0.935 28.770 29.700 0.008 0.000 1.088 132 E HN 0.521 nan 8.360 nan 0.000 0.476 133 S N 0.922 116.618 115.700 -0.006 0.000 2.537 133 S HA 0.261 4.730 4.470 -0.000 0.000 0.275 133 S C 0.199 174.781 174.600 -0.030 0.000 1.272 133 S CA -0.803 57.386 58.200 -0.020 0.000 1.050 133 S CB 1.300 64.481 63.200 -0.032 0.000 0.961 133 S HN -0.001 nan 8.310 nan 0.000 0.496 134 K N 1.976 122.357 120.400 -0.031 0.000 2.382 134 K HA 0.328 4.648 4.320 -0.000 0.000 0.275 134 K C -0.368 176.127 176.600 -0.175 0.000 1.009 134 K CA 0.290 56.541 56.287 -0.060 0.000 0.970 134 K CB 0.083 32.594 32.500 0.017 0.000 0.934 134 K HN 0.509 nan 8.250 nan 0.000 0.479 135 I N 3.516 123.910 120.570 -0.294 0.000 2.389 135 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 135 I C -0.910 174.870 176.117 -0.561 0.000 0.999 135 I CA -1.245 59.860 61.300 -0.325 0.000 1.129 135 I CB 1.370 39.250 38.000 -0.200 0.000 1.288 135 I HN 0.209 nan 8.210 nan 0.000 0.444 136 L N 8.529 129.483 121.223 -0.449 0.000 2.262 136 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 136 L C -0.390 176.341 176.870 -0.231 0.000 1.035 136 L CA -0.251 54.336 54.840 -0.422 0.000 0.820 136 L CB 1.279 43.174 42.059 -0.273 0.000 1.204 136 L HN 0.284 nan 8.230 nan 0.000 0.424 137 V N 6.522 126.321 119.914 -0.191 0.000 2.465 137 V HA 0.272 4.392 4.120 -0.000 0.000 0.279 137 V C 0.666 176.723 176.094 -0.061 0.000 1.045 137 V CA -0.183 62.059 62.300 -0.098 0.000 0.938 137 V CB 1.359 33.140 31.823 -0.069 0.000 0.986 137 V HN 0.713 nan 8.190 nan 0.000 0.467 138 V N 2.041 121.935 119.914 -0.035 0.000 3.350 138 V HA 0.039 4.159 4.120 -0.000 0.000 0.246 138 V C 0.987 177.085 176.094 0.006 0.000 1.363 138 V CA 0.321 62.610 62.300 -0.019 0.000 1.162 138 V CB 0.477 32.298 31.823 -0.003 0.000 0.947 138 V HN 0.903 nan 8.190 nan 0.000 0.454 139 T N 3.068 117.629 114.554 0.013 0.000 2.891 139 T HA -0.004 4.346 4.350 -0.000 0.000 0.296 139 T C 0.144 174.865 174.700 0.036 0.000 1.025 139 T CA 0.575 62.690 62.100 0.026 0.000 1.149 139 T CB -0.076 68.805 68.868 0.022 0.000 1.007 139 T HN 0.211 nan 8.240 nan 0.000 0.528 140 N N 3.572 122.301 118.700 0.049 0.000 2.524 140 N HA 0.288 5.028 4.740 -0.000 0.000 0.283 140 N C -2.578 172.959 175.510 0.045 0.000 1.142 140 N CA -1.943 51.146 53.050 0.064 0.000 0.984 140 N CB 0.989 39.523 38.487 0.078 0.000 1.155 140 N HN 0.297 nan 8.380 nan 0.000 0.467 141 P HA 0.077 nan 4.420 nan 0.000 0.273 141 P C 1.234 178.573 177.300 0.065 0.000 1.319 141 P CA -0.218 62.916 63.100 0.058 0.000 0.885 141 P CB 0.406 32.126 31.700 0.034 0.000 1.015 142 M N 3.068 122.726 119.600 0.098 0.000 2.151 142 M HA -0.256 4.224 4.480 -0.000 0.000 0.256 142 M C 0.759 177.092 176.300 0.054 0.000 1.072 142 M CA 2.159 57.497 55.300 0.064 0.000 1.090 142 M CB -0.863 31.763 32.600 0.043 0.000 1.294 142 M HN 0.279 nan 8.290 nan 0.000 0.415 143 D N -0.412 120.031 120.400 0.072 0.000 2.172 143 D HA -0.158 4.481 4.640 -0.000 0.000 0.196 143 D C 2.021 178.360 176.300 0.066 0.000 0.999 143 D CA 1.557 55.595 54.000 0.063 0.000 0.856 143 D CB -0.221 40.616 40.800 0.061 0.000 0.934 143 D HN 0.327 nan 8.370 nan 0.000 0.453 144 V N 1.063 121.004 119.914 0.045 0.000 2.407 144 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 144 V C 2.421 178.532 176.094 0.029 0.000 1.041 144 V CA 0.984 63.300 62.300 0.025 0.000 1.040 144 V CB -0.190 31.629 31.823 -0.007 0.000 0.671 144 V HN 0.168 nan 8.190 nan 0.000 0.455 145 M N -0.234 119.377 119.600 0.018 0.000 2.254 145 M HA -0.095 4.384 4.480 -0.000 0.000 0.265 145 M C 2.273 178.581 176.300 0.014 0.000 1.066 145 M CA 1.620 56.919 55.300 -0.001 0.000 1.123 145 M CB -1.724 30.877 32.600 0.002 0.000 1.388 145 M HN 0.391 nan 8.290 nan 0.000 0.425 146 T N -0.000 114.577 114.554 0.039 0.000 2.684 146 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 146 T C 1.747 176.507 174.700 0.101 0.000 1.036 146 T CA 1.629 63.758 62.100 0.047 0.000 1.148 146 T CB -0.648 68.251 68.868 0.053 0.000 0.863 146 T HN 0.381 nan 8.240 nan 0.000 0.436 147 Y N 1.446 121.762 120.300 0.026 0.000 2.145 147 Y HA -0.067 4.482 4.550 -0.001 0.000 0.286 147 Y C 2.111 178.046 175.900 0.058 0.000 1.145 147 Y CA 1.068 59.226 58.100 0.097 0.000 1.148 147 Y CB -0.382 38.111 38.460 0.054 0.000 0.981 147 Y HN 0.139 nan 8.280 nan 0.000 0.507 148 I N -0.460 120.127 120.570 0.029 0.000 2.361 148 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 148 I C 2.352 178.372 176.117 -0.162 0.000 1.133 148 I CA 1.443 62.590 61.300 -0.254 0.000 1.413 148 I CB -0.278 37.471 38.000 -0.418 0.000 1.073 148 I HN 0.388 nan 8.210 nan 0.000 0.424 149 M N 0.473 120.031 119.600 -0.070 0.000 2.067 149 M HA -0.261 4.219 4.480 -0.000 0.000 0.260 149 M C 2.116 178.391 176.300 -0.043 0.000 1.069 149 M CA 1.990 57.262 55.300 -0.047 0.000 1.117 149 M CB -0.753 31.831 32.600 -0.026 0.000 1.334 149 M HN 0.365 nan 8.290 nan 0.000 0.407 150 W N 1.014 122.198 121.300 -0.194 0.000 2.342 150 W HA -0.219 4.441 4.660 -0.001 0.000 0.297 150 W C 2.075 178.463 176.519 -0.218 0.000 1.213 150 W CA 2.256 59.482 57.345 -0.199 0.000 1.251 150 W CB -0.392 28.936 29.460 -0.219 0.000 1.136 150 W HN 0.211 nan 8.180 nan 0.000 0.526 151 K N 0.650 120.713 120.400 -0.562 0.000 2.025 151 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 151 K C 1.900 178.261 176.600 -0.399 0.000 1.049 151 K CA 1.981 57.840 56.287 -0.712 0.000 0.933 151 K CB -0.475 31.793 32.500 -0.388 0.000 0.714 151 K HN 0.046 nan 8.250 nan 0.000 0.438 152 E N 0.502 120.578 120.200 -0.208 0.000 2.358 152 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 152 E C 0.073 176.592 176.600 -0.136 0.000 1.010 152 E CA 0.420 56.754 56.400 -0.109 0.000 0.856 152 E CB 0.073 29.756 29.700 -0.029 0.000 0.795 152 E HN 0.346 nan 8.360 nan 0.000 0.504 153 S N -0.909 114.687 115.700 -0.174 0.000 2.525 153 S HA 0.462 4.931 4.470 -0.000 0.000 0.290 153 S C 1.254 175.735 174.600 -0.198 0.000 1.152 153 S CA -0.346 57.768 58.200 -0.143 0.000 1.072 153 S CB 1.796 64.938 63.200 -0.096 0.000 1.027 153 S HN 0.052 nan 8.310 nan 0.000 0.500 154 G N 1.572 110.287 108.800 -0.142 0.000 2.537 154 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.220 154 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.220 154 G C 0.441 175.263 174.900 -0.130 0.000 1.111 154 G CA 0.254 45.267 45.100 -0.144 0.000 0.748 154 G HN 0.706 nan 8.290 nan 0.000 0.564 155 K N 1.007 121.353 120.400 -0.090 0.000 2.414 155 K HA 0.171 4.491 4.320 -0.000 0.000 0.272 155 K C -2.350 174.362 176.600 0.187 0.000 0.993 155 K CA -1.343 54.966 56.287 0.037 0.000 0.964 155 K CB 0.292 32.833 32.500 0.068 0.000 0.925 155 K HN 0.005 nan 8.250 nan 0.000 0.487 156 P HA -0.024 nan 4.420 nan 0.000 0.269 156 P C -0.061 177.418 177.300 0.297 0.000 1.215 156 P CA -0.139 63.122 63.100 0.269 0.000 0.780 156 P CB 0.443 32.225 31.700 0.136 0.000 0.898 157 R N 2.175 122.760 120.500 0.142 0.000 2.357 157 R HA -0.083 4.256 4.340 -0.000 0.000 0.202 157 R C 0.838 177.099 176.300 -0.065 0.000 1.047 157 R CA 0.997 56.953 56.100 -0.240 0.000 1.034 157 R CB -0.813 29.173 30.300 -0.523 0.000 0.875 157 R HN 0.436 nan 8.270 nan 0.000 0.473 158 N N 0.893 119.620 118.700 0.045 0.000 2.254 158 N HA -0.066 4.673 4.740 -0.000 0.000 0.190 158 N C 0.441 176.071 175.510 0.200 0.000 1.107 158 N CA 0.243 53.332 53.050 0.066 0.000 0.869 158 N CB 0.358 38.856 38.487 0.018 0.000 0.983 158 N HN 0.422 nan 8.380 nan 0.000 0.487 159 E N 0.124 120.445 120.200 0.202 0.000 2.481 159 E HA 0.213 4.562 4.350 -0.000 0.000 0.198 159 E C -0.587 176.068 176.600 0.092 0.000 1.027 159 E CA -0.068 56.447 56.400 0.192 0.000 0.900 159 E CB 1.291 31.055 29.700 0.107 0.000 0.993 159 E HN 0.064 nan 8.360 nan 0.000 0.482 160 V N 1.757 121.757 119.914 0.143 0.000 2.577 160 V HA 0.465 4.584 4.120 -0.000 0.000 0.303 160 V C -0.798 175.336 176.094 0.067 0.000 1.042 160 V CA -0.884 61.386 62.300 -0.050 0.000 0.872 160 V CB 0.686 32.554 31.823 0.075 0.000 0.998 160 V HN 0.162 nan 8.190 nan 0.000 0.423 161 F N 1.533 121.460 119.950 -0.038 0.000 2.831 161 F HA 0.972 5.498 4.527 -0.000 0.000 0.318 161 F C 0.060 175.828 175.800 -0.054 0.000 1.174 161 F CA -0.994 56.970 58.000 -0.060 0.000 0.918 161 F CB 1.537 40.488 39.000 -0.081 0.000 1.364 161 F HN 0.640 nan 8.300 nan 0.000 0.475 162 G N 1.038 109.933 108.800 0.157 0.000 2.591 162 G HA2 0.554 4.513 3.960 -0.000 0.000 0.306 162 G HA3 0.554 4.513 3.960 -0.000 0.000 0.306 162 G C -1.799 173.118 174.900 0.027 0.000 1.334 162 G CA -0.947 44.173 45.100 0.034 0.000 0.981 162 G HN 0.715 nan 8.290 nan 0.000 0.491 163 M N 2.434 122.017 119.600 -0.028 0.000 2.146 163 M HA 0.546 5.025 4.480 -0.000 0.000 0.357 163 M C 0.631 176.806 176.300 -0.208 0.000 1.261 163 M CA 0.184 55.439 55.300 -0.074 0.000 1.106 163 M CB 0.720 33.291 32.600 -0.049 0.000 1.612 163 M HN 0.788 nan 8.290 nan 0.000 0.470 164 G N 4.323 112.953 108.800 -0.282 0.000 4.253 164 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.169 164 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.169 164 G C 0.863 175.577 174.900 -0.310 0.000 1.295 164 G CA -0.095 44.618 45.100 -0.645 0.000 1.021 164 G HN 0.679 nan 8.290 nan 0.000 0.381 165 N N 0.546 119.157 118.700 -0.149 0.000 2.094 165 N HA -0.214 4.525 4.740 -0.000 0.000 0.191 165 N C 2.156 177.631 175.510 -0.059 0.000 1.023 165 N CA 1.685 54.694 53.050 -0.068 0.000 0.857 165 N CB -0.041 38.373 38.487 -0.121 0.000 1.013 165 N HN 0.329 nan 8.380 nan 0.000 0.426 166 Q N 1.565 121.307 119.800 -0.095 0.000 2.047 166 Q HA -0.218 4.121 4.340 -0.000 0.000 0.211 166 Q C 1.992 177.998 176.000 0.011 0.000 1.005 166 Q CA 1.620 57.393 55.803 -0.049 0.000 0.866 166 Q CB -0.747 27.956 28.738 -0.058 0.000 0.938 166 Q HN 0.402 nan 8.270 nan 0.000 0.414 167 L N 0.698 121.919 121.223 -0.003 0.000 2.042 167 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 167 L C 1.570 178.493 176.870 0.087 0.000 1.076 167 L CA 2.431 57.298 54.840 0.045 0.000 0.749 167 L CB -1.045 41.034 42.059 0.034 0.000 0.893 167 L HN 0.277 nan 8.230 nan 0.000 0.432 168 D N -0.636 119.828 120.400 0.106 0.000 2.123 168 D HA -0.152 4.487 4.640 -0.000 0.000 0.196 168 D C 2.199 178.556 176.300 0.095 0.000 0.992 168 D CA 1.650 55.723 54.000 0.122 0.000 0.833 168 D CB -0.094 40.787 40.800 0.135 0.000 0.954 168 D HN 0.434 nan 8.370 nan 0.000 0.455 169 S N 0.724 116.482 115.700 0.097 0.000 2.383 169 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 169 S C 1.954 176.624 174.600 0.117 0.000 1.026 169 S CA 0.704 58.986 58.200 0.138 0.000 0.981 169 S CB -0.160 63.166 63.200 0.211 0.000 0.818 169 S HN 0.347 nan 8.310 nan 0.000 0.472 170 Q N 0.993 120.852 119.800 0.098 0.000 2.061 170 Q HA -0.097 4.242 4.340 -0.000 0.000 0.204 170 Q C 2.462 178.501 176.000 0.065 0.000 0.984 170 Q CA 1.213 57.064 55.803 0.080 0.000 0.846 170 Q CB -0.204 28.581 28.738 0.078 0.000 0.902 170 Q HN 0.475 nan 8.270 nan 0.000 0.421 171 R N 0.244 120.786 120.500 0.070 0.000 2.083 171 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 171 R C 2.375 178.702 176.300 0.045 0.000 1.137 171 R CA 1.205 57.340 56.100 0.059 0.000 0.951 171 R CB -0.727 29.613 30.300 0.066 0.000 0.851 171 R HN 0.204 nan 8.270 nan 0.000 0.434 172 L N 2.018 123.275 121.223 0.057 0.000 1.990 172 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 172 L C 1.838 178.714 176.870 0.009 0.000 1.072 172 L CA 1.892 56.761 54.840 0.048 0.000 0.755 172 L CB -0.500 41.615 42.059 0.093 0.000 0.889 172 L HN 0.013 nan 8.230 nan 0.000 0.432 173 K N -0.713 119.701 120.400 0.023 0.000 2.152 173 K HA -0.213 4.106 4.320 -0.000 0.000 0.206 173 K C 2.100 178.690 176.600 -0.017 0.000 1.048 173 K CA 1.453 57.734 56.287 -0.010 0.000 0.933 173 K CB -0.237 32.274 32.500 0.018 0.000 0.721 173 K HN 0.490 nan 8.250 nan 0.000 0.447 174 E N 1.118 121.319 120.200 0.002 0.000 2.015 174 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 174 E C 1.983 178.591 176.600 0.013 0.000 0.991 174 E CA 1.029 57.436 56.400 0.012 0.000 0.802 174 E CB 0.166 29.875 29.700 0.015 0.000 0.759 174 E HN 0.142 nan 8.360 nan 0.000 0.447 175 R N 0.410 120.904 120.500 -0.011 0.000 2.170 175 R HA -0.121 4.218 4.340 -0.000 0.000 0.242 175 R C 2.476 178.717 176.300 -0.099 0.000 1.145 175 R CA 0.608 56.686 56.100 -0.036 0.000 0.984 175 R CB -0.636 29.645 30.300 -0.032 0.000 0.869 175 R HN 0.347 nan 8.270 nan 0.000 0.455 176 L N -1.121 120.012 121.223 -0.150 0.000 2.023 176 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 176 L C 2.399 179.131 176.870 -0.229 0.000 1.073 176 L CA 1.199 55.857 54.840 -0.304 0.000 0.745 176 L CB -0.688 41.078 42.059 -0.488 0.000 0.900 176 L HN 0.068 nan 8.230 nan 0.000 0.435 177 Y N 1.030 121.195 120.300 -0.224 0.000 2.256 177 Y HA -0.314 4.236 4.550 -0.001 0.000 0.288 177 Y C 2.449 178.276 175.900 -0.121 0.000 1.155 177 Y CA 2.028 60.032 58.100 -0.160 0.000 1.203 177 Y CB -0.309 38.086 38.460 -0.109 0.000 0.980 177 Y HN 0.262 nan 8.280 nan 0.000 0.530 178 N N -0.149 118.573 118.700 0.037 0.000 2.084 178 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 178 N C 1.648 177.088 175.510 -0.117 0.000 1.030 178 N CA 0.953 53.993 53.050 -0.016 0.000 0.849 178 N CB -0.324 38.167 38.487 0.007 0.000 1.012 178 N HN 0.375 nan 8.380 nan 0.000 0.423 179 A N 0.233 122.964 122.820 -0.149 0.000 2.252 179 A HA 0.389 4.709 4.320 -0.000 0.000 0.207 179 A C 0.771 178.240 177.584 -0.192 0.000 1.194 179 A CA 0.794 52.734 52.037 -0.162 0.000 0.809 179 A CB -0.708 18.184 19.000 -0.180 0.000 0.814 179 A HN 0.600 nan 8.150 nan 0.000 0.482 187 R N 0.879 121.425 120.500 0.078 0.000 2.944 187 R HA 0.271 4.611 4.340 -0.000 0.000 0.086 187 R C -0.700 175.580 176.300 -0.034 0.000 0.817 187 R CA 0.668 56.781 56.100 0.021 0.000 2.369 187 R CB 0.565 30.872 30.300 0.011 0.000 1.534 187 R HN 0.661 nan 8.270 nan 0.000 0.491 188 R N -0.148 120.310 120.500 -0.069 0.000 2.698 188 R HA 0.784 5.124 4.340 -0.000 0.000 0.275 188 R C -1.918 174.268 176.300 -0.189 0.000 1.001 188 R CA -0.249 55.698 56.100 -0.255 0.000 0.896 188 R CB 2.221 32.238 30.300 -0.472 0.000 1.218 188 R HN 0.147 nan 8.270 nan 0.000 0.462 189 A N 3.555 126.185 122.820 -0.317 0.000 2.538 189 A HA 0.415 4.735 4.320 -0.000 0.000 0.293 189 A C -2.097 175.495 177.584 0.014 0.000 1.065 189 A CA -0.721 51.276 52.037 -0.068 0.000 0.936 189 A CB 0.532 19.576 19.000 0.072 0.000 1.481 189 A HN 0.508 nan 8.150 nan 0.000 0.394 190 W N 1.541 122.888 121.300 0.079 0.000 2.719 190 W HA 0.739 5.399 4.660 -0.001 0.000 0.352 190 W C -0.402 176.103 176.519 -0.023 0.000 1.085 190 W CA -1.407 55.947 57.345 0.015 0.000 1.187 190 W CB 1.391 30.839 29.460 -0.019 0.000 1.417 190 W HN 0.485 nan 8.180 nan 0.000 0.557 191 I N 3.611 124.294 120.570 0.188 0.000 2.474 191 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 191 I C 0.267 176.291 176.117 -0.154 0.000 1.005 191 I CA -0.878 60.412 61.300 -0.018 0.000 1.113 191 I CB 1.453 39.453 38.000 0.000 0.000 1.289 191 I HN 0.264 nan 8.210 nan 0.000 0.436 192 I N 1.693 122.011 120.570 -0.421 0.000 3.457 192 I HA 1.017 5.187 4.170 -0.000 0.000 0.307 192 I C 0.433 176.193 176.117 -0.594 0.000 1.138 192 I CA -0.702 60.324 61.300 -0.457 0.000 0.974 192 I CB 1.735 39.475 38.000 -0.433 0.000 1.324 192 I HN 0.706 nan 8.210 nan 0.000 0.485 193 G N 1.387 109.994 108.800 -0.321 0.000 2.568 193 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.222 193 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.222 193 G C -0.513 174.378 174.900 -0.016 0.000 1.321 193 G CA 0.179 45.235 45.100 -0.073 0.000 0.893 193 G HN 1.134 nan 8.290 nan 0.000 0.569 194 E N 0.070 120.301 120.200 0.052 0.000 2.413 194 E HA 0.192 4.541 4.350 -0.000 0.000 0.263 194 E C 0.095 176.737 176.600 0.070 0.000 1.015 194 E CA -0.159 56.276 56.400 0.058 0.000 0.916 194 E CB 0.219 29.954 29.700 0.058 0.000 0.947 194 E HN 0.627 nan 8.360 nan 0.000 0.440 195 H N 3.381 122.447 119.070 -0.008 0.000 3.092 195 H HA 0.351 4.907 4.556 -0.001 0.000 0.263 195 H C -0.025 175.313 175.328 0.018 0.000 1.611 195 H CA 1.042 57.089 56.048 -0.002 0.000 1.457 195 H CB -0.343 29.419 29.762 -0.001 0.000 1.731 195 H HN 0.637 nan 8.280 nan 0.000 0.532 196 G N 2.770 111.470 108.800 -0.167 0.000 2.455 196 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.223 196 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.223 196 G C 0.054 174.931 174.900 -0.039 0.000 1.226 196 G CA -0.058 44.960 45.100 -0.136 0.000 0.948 196 G HN 0.359 nan 8.290 nan 0.000 0.478 197 D N 0.573 120.980 120.400 0.011 0.000 2.144 197 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 197 D C 2.491 178.819 176.300 0.046 0.000 0.984 197 D CA 2.024 56.053 54.000 0.048 0.000 0.834 197 D CB -0.127 40.719 40.800 0.076 0.000 0.955 197 D HN 0.482 nan 8.370 nan 0.000 0.465 198 S N 0.456 116.190 115.700 0.056 0.000 2.660 198 S HA 0.071 4.541 4.470 -0.000 0.000 0.227 198 S C 1.018 175.714 174.600 0.160 0.000 0.948 198 S CA -0.579 57.673 58.200 0.087 0.000 0.948 198 S CB -0.744 62.501 63.200 0.075 0.000 0.779 198 S HN 0.226 nan 8.310 nan 0.000 0.487 199 M N 0.573 120.238 119.600 0.108 0.000 2.207 199 M HA 0.607 5.086 4.480 -0.000 0.000 0.311 199 M C -0.504 175.916 176.300 0.199 0.000 1.127 199 M CA -0.442 54.911 55.300 0.088 0.000 1.181 199 M CB -0.092 32.505 32.600 -0.005 0.000 1.409 199 M HN 0.316 nan 8.290 nan 0.000 0.461 200 F N -1.569 118.381 119.950 0.001 0.000 2.678 200 F HA 0.707 5.234 4.527 -0.001 0.000 0.308 200 F C -1.748 174.066 175.800 0.024 0.000 1.118 200 F CA -1.491 56.509 58.000 -0.001 0.000 0.959 200 F CB 0.602 39.589 39.000 -0.022 0.000 1.305 200 F HN 0.381 nan 8.300 nan 0.000 0.443 201 V N 2.202 122.202 119.914 0.145 0.000 2.614 201 V HA 0.497 4.616 4.120 -0.000 0.000 0.291 201 V C 0.712 176.874 176.094 0.114 0.000 1.049 201 V CA 0.021 62.376 62.300 0.091 0.000 1.038 201 V CB 1.154 33.074 31.823 0.162 0.000 0.980 201 V HN 1.037 nan 8.190 nan 0.000 0.481 202 A N 4.268 127.121 122.820 0.054 0.000 3.091 202 A HA 0.252 4.571 4.320 -0.000 0.000 0.264 202 A C 1.463 179.036 177.584 -0.018 0.000 1.673 202 A CA -0.369 51.720 52.037 0.087 0.000 1.362 202 A CB -0.649 18.421 19.000 0.116 0.000 1.137 202 A HN 0.961 nan 8.150 nan 0.000 0.617 203 K N 0.546 120.840 120.400 -0.177 0.000 2.144 203 K HA -0.238 4.081 4.320 -0.000 0.000 0.209 203 K C 2.265 178.732 176.600 -0.221 0.000 1.047 203 K CA 1.931 57.964 56.287 -0.424 0.000 0.927 203 K CB -0.117 31.973 32.500 -0.683 0.000 0.716 203 K HN 0.761 nan 8.250 nan 0.000 0.454 204 S N 0.524 116.150 115.700 -0.123 0.000 2.465 204 S HA -0.109 4.360 4.470 -0.000 0.000 0.241 204 S C 1.530 176.095 174.600 -0.058 0.000 1.000 204 S CA 0.977 59.131 58.200 -0.076 0.000 0.964 204 S CB -0.173 63.008 63.200 -0.031 0.000 0.763 204 S HN 0.296 nan 8.310 nan 0.000 0.512 205 L N 0.484 121.673 121.223 -0.057 0.000 2.858 205 L HA 0.485 4.825 4.340 -0.000 0.000 0.251 205 L C 1.077 177.874 176.870 -0.122 0.000 1.149 205 L CA -0.112 54.671 54.840 -0.095 0.000 0.955 205 L CB -0.182 41.814 42.059 -0.104 0.000 1.289 205 L HN 0.286 nan 8.230 nan 0.000 0.542 206 A N 0.755 123.558 122.820 -0.029 0.000 2.540 206 A HA 0.169 4.489 4.320 -0.000 0.000 0.239 206 A C -0.372 177.197 177.584 -0.024 0.000 1.061 206 A CA 0.513 52.612 52.037 0.104 0.000 0.758 206 A CB 0.026 19.268 19.000 0.403 0.000 0.991 206 A HN 0.197 nan 8.150 nan 0.000 0.502 207 D N 1.862 122.284 120.400 0.038 0.000 2.479 207 D HA 0.562 5.201 4.640 -0.000 0.000 0.246 207 D C -1.343 175.026 176.300 0.116 0.000 1.336 207 D CA -0.114 53.860 54.000 -0.043 0.000 0.967 207 D CB 0.530 41.300 40.800 -0.050 0.000 1.275 207 D HN 0.531 nan 8.370 nan 0.000 0.577 208 F N 0.442 120.396 119.950 0.005 0.000 2.704 208 F HA 0.372 4.899 4.527 -0.000 0.000 0.312 208 F C -0.925 174.869 175.800 -0.010 0.000 1.108 208 F CA -1.069 56.927 58.000 -0.006 0.000 1.005 208 F CB 0.405 39.397 39.000 -0.013 0.000 1.277 208 F HN -0.128 nan 8.300 nan 0.000 0.445 225 W N 1.916 123.248 121.300 0.053 0.000 2.364 225 W HA -0.081 4.578 4.660 -0.001 0.000 0.281 225 W C 1.888 178.426 176.519 0.031 0.000 1.219 225 W CA 0.536 57.913 57.345 0.053 0.000 1.220 225 W CB 0.071 29.566 29.460 0.059 0.000 1.127 225 W HN 0.503 nan 8.180 nan 0.000 0.556 226 E N 0.292 120.625 120.200 0.221 0.000 2.001 226 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 226 E C 2.420 179.073 176.600 0.088 0.000 1.002 226 E CA 1.347 57.827 56.400 0.133 0.000 0.819 226 E CB -0.835 28.920 29.700 0.091 0.000 0.769 226 E HN 0.211 nan 8.360 nan 0.000 0.454 227 A N 1.302 124.153 122.820 0.051 0.000 1.884 227 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 227 A C 2.596 180.189 177.584 0.015 0.000 1.197 227 A CA 2.041 54.091 52.037 0.021 0.000 0.637 227 A CB -1.086 17.912 19.000 -0.003 0.000 0.827 227 A HN 0.138 nan 8.150 nan 0.000 0.450 228 V N -0.068 119.851 119.914 0.009 0.000 2.237 228 V HA -0.258 3.861 4.120 -0.000 0.000 0.245 228 V C 2.551 178.676 176.094 0.052 0.000 1.046 228 V CA 2.148 64.449 62.300 0.001 0.000 1.007 228 V CB -0.879 30.903 31.823 -0.068 0.000 0.638 228 V HN 0.598 nan 8.190 nan 0.000 0.445 229 E N 0.441 120.717 120.200 0.127 0.000 2.187 229 E HA -0.262 4.087 4.350 -0.000 0.000 0.199 229 E C 2.029 178.626 176.600 -0.005 0.000 1.004 229 E CA 1.668 58.133 56.400 0.109 0.000 0.813 229 E CB -0.192 29.595 29.700 0.146 0.000 0.736 229 E HN 0.648 nan 8.360 nan 0.000 0.468 230 N N 0.824 119.508 118.700 -0.025 0.000 2.132 230 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 230 N C 1.472 176.890 175.510 -0.152 0.000 1.038 230 N CA 1.032 54.014 53.050 -0.113 0.000 0.846 230 N CB -0.701 37.761 38.487 -0.042 0.000 1.012 230 N HN 0.115 nan 8.380 nan 0.000 0.429 231 D N 1.315 121.686 120.400 -0.049 0.000 2.177 231 D HA -0.140 4.500 4.640 -0.000 0.000 0.189 231 D C 2.171 178.456 176.300 -0.026 0.000 1.002 231 D CA 0.943 54.937 54.000 -0.009 0.000 0.845 231 D CB -0.798 40.008 40.800 0.010 0.000 0.960 231 D HN -0.045 nan 8.370 nan 0.000 0.447 232 V N 0.683 120.581 119.914 -0.027 0.000 2.277 232 V HA -0.334 3.786 4.120 -0.000 0.000 0.255 232 V C 2.524 178.592 176.094 -0.042 0.000 1.074 232 V CA 2.319 64.611 62.300 -0.014 0.000 1.058 232 V CB -0.564 31.262 31.823 0.005 0.000 0.656 232 V HN 0.200 nan 8.190 nan 0.000 0.449 233 R N -1.102 119.298 120.500 -0.168 0.000 2.115 233 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 233 R C 1.686 177.985 176.300 -0.002 0.000 1.111 233 R CA 1.583 57.557 56.100 -0.211 0.000 0.976 233 R CB -0.038 29.978 30.300 -0.473 0.000 0.870 233 R HN 0.500 nan 8.270 nan 0.000 0.445 234 F N -0.996 118.963 119.950 0.014 0.000 2.653 234 F HA 0.173 4.701 4.527 0.000 0.000 0.304 234 F C 1.532 177.340 175.800 0.013 0.000 1.092 234 F CA -0.605 57.401 58.000 0.010 0.000 1.279 234 F CB 0.175 39.183 39.000 0.013 0.000 1.044 234 F HN -0.200 nan 8.300 nan 0.000 0.564 235 V N 0.325 120.338 119.914 0.165 0.000 2.358 235 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 235 V C 2.682 178.834 176.094 0.097 0.000 1.047 235 V CA 1.686 64.052 62.300 0.110 0.000 1.035 235 V CB -1.190 30.679 31.823 0.076 0.000 0.658 235 V HN 0.313 nan 8.190 nan 0.000 0.452 236 A N 0.429 123.305 122.820 0.094 0.000 1.909 236 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 236 A C 2.302 179.924 177.584 0.064 0.000 1.223 236 A CA 2.994 55.076 52.037 0.074 0.000 0.658 236 A CB -0.887 18.146 19.000 0.055 0.000 0.831 236 A HN 0.672 nan 8.150 nan 0.000 0.462 237 A N -1.752 121.110 122.820 0.069 0.000 2.132 237 A HA 0.128 4.448 4.320 -0.000 0.000 0.213 237 A C 1.852 179.456 177.584 0.034 0.000 1.154 237 A CA 1.138 53.198 52.037 0.038 0.000 0.753 237 A CB -0.322 18.687 19.000 0.016 0.000 0.826 237 A HN 0.651 nan 8.150 nan 0.000 0.469 238 E N -0.098 120.135 120.200 0.055 0.000 2.110 238 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 238 E C 1.695 178.319 176.600 0.039 0.000 0.988 238 E CA 1.418 57.846 56.400 0.047 0.000 0.804 238 E CB -0.020 29.720 29.700 0.067 0.000 0.745 238 E HN 0.357 nan 8.360 nan 0.000 0.458 239 V N 0.754 120.695 119.914 0.045 0.000 2.346 239 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 239 V C 2.221 178.331 176.094 0.028 0.000 1.037 239 V CA 1.319 63.643 62.300 0.041 0.000 1.029 239 V CB -0.267 31.586 31.823 0.050 0.000 0.663 239 V HN 0.302 nan 8.190 nan 0.000 0.454 240 I N 0.989 121.573 120.570 0.024 0.000 2.248 240 I HA -0.319 3.850 4.170 -0.000 0.000 0.248 240 I C 2.564 178.686 176.117 0.007 0.000 1.107 240 I CA 2.136 63.444 61.300 0.013 0.000 1.373 240 I CB -0.469 37.539 38.000 0.013 0.000 1.055 240 I HN 0.436 nan 8.210 nan 0.000 0.418 241 K N 0.955 121.360 120.400 0.008 0.000 2.217 241 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 241 K C 2.059 178.662 176.600 0.006 0.000 1.051 241 K CA 0.958 57.247 56.287 0.004 0.000 0.952 241 K CB -0.115 32.385 32.500 -0.000 0.000 0.736 241 K HN 0.306 nan 8.250 nan 0.000 0.453 242 R N 0.939 121.446 120.500 0.013 0.000 2.062 242 R HA 0.060 4.399 4.340 -0.000 0.000 0.218 242 R C 2.352 178.661 176.300 0.015 0.000 1.161 242 R CA 1.010 57.119 56.100 0.015 0.000 0.994 242 R CB -0.177 30.137 30.300 0.022 0.000 0.888 242 R HN 0.126 nan 8.270 nan 0.000 0.442 243 K N -0.277 120.133 120.400 0.018 0.000 2.296 243 K HA -0.058 4.261 4.320 -0.000 0.000 0.200 243 K C 0.942 177.541 176.600 -0.001 0.000 1.048 243 K CA 1.374 57.670 56.287 0.015 0.000 0.966 243 K CB 0.343 32.857 32.500 0.023 0.000 0.754 243 K HN 0.361 nan 8.250 nan 0.000 0.466 244 G N -0.354 108.444 108.800 -0.004 0.000 2.313 244 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 244 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 244 G C 0.103 174.994 174.900 -0.016 0.000 1.023 244 G CA 0.042 45.135 45.100 -0.011 0.000 0.626 244 G HN 0.772 nan 8.290 nan 0.000 0.503 245 A N -1.228 121.577 122.820 -0.025 0.000 2.566 245 A HA 0.869 5.189 4.320 -0.000 0.000 0.290 245 A C -0.220 177.341 177.584 -0.039 0.000 1.071 245 A CA 0.791 52.810 52.037 -0.029 0.000 0.658 245 A CB 0.417 19.391 19.000 -0.044 0.000 1.285 245 A HN 1.845 nan 8.150 nan 0.000 0.427 246 T N -0.223 114.314 114.554 -0.028 0.000 2.767 246 T HA 0.708 5.057 4.350 -0.000 0.000 0.288 246 T C 0.439 175.093 174.700 -0.077 0.000 0.963 246 T CA -0.195 61.889 62.100 -0.026 0.000 1.019 246 T CB 0.310 69.193 68.868 0.025 0.000 0.923 246 T HN 0.512 nan 8.240 nan 0.000 0.468 247 I N 0.200 120.672 120.570 -0.164 0.000 3.685 247 I HA 0.195 4.364 4.170 -0.000 0.000 0.258 247 I C 1.425 177.433 176.117 -0.182 0.000 1.135 247 I CA -0.291 60.845 61.300 -0.273 0.000 1.436 247 I CB -0.089 37.564 38.000 -0.580 0.000 1.670 247 I HN 0.436 nan 8.210 nan 0.000 0.424 248 F N 2.209 122.187 119.950 0.046 0.000 2.146 248 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 248 F C 2.565 178.398 175.800 0.055 0.000 1.096 248 F CA 1.363 59.394 58.000 0.052 0.000 1.275 248 F CB -1.506 37.520 39.000 0.042 0.000 1.008 248 F HN 0.037 nan 8.300 nan 0.000 0.480 249 G N 1.073 110.001 108.800 0.214 0.000 2.545 249 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 249 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 249 G C -0.565 174.407 174.900 0.120 0.000 1.218 249 G CA 1.013 46.200 45.100 0.145 0.000 0.787 249 G HN 0.225 nan 8.290 nan 0.000 0.571 250 P HA -0.106 nan 4.420 nan 0.000 0.216 250 P C 2.188 179.549 177.300 0.101 0.000 1.153 250 P CA 2.195 65.340 63.100 0.074 0.000 0.858 250 P CB -0.199 31.529 31.700 0.047 0.000 0.789 251 A N -0.711 122.184 122.820 0.124 0.000 1.858 251 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 251 A C 2.355 180.053 177.584 0.191 0.000 1.190 251 A CA 1.985 54.117 52.037 0.159 0.000 0.617 251 A CB -1.704 17.405 19.000 0.182 0.000 0.827 251 A HN 0.019 nan 8.150 nan 0.000 0.443 252 V N 0.097 120.125 119.914 0.190 0.000 2.255 252 V HA -0.302 3.817 4.120 -0.000 0.000 0.247 252 V C 3.076 179.313 176.094 0.238 0.000 1.051 252 V CA 2.139 64.579 62.300 0.235 0.000 1.018 252 V CB -1.478 30.453 31.823 0.180 0.000 0.641 252 V HN 0.642 nan 8.190 nan 0.000 0.445 253 A N 0.106 123.014 122.820 0.146 0.000 1.859 253 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 253 A C 2.196 179.826 177.584 0.077 0.000 1.198 253 A CA 2.370 54.459 52.037 0.087 0.000 0.629 253 A CB -0.699 18.331 19.000 0.050 0.000 0.830 253 A HN 0.500 nan 8.150 nan 0.000 0.446 254 I N -1.592 119.037 120.570 0.098 0.000 2.151 254 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 254 I C 2.552 178.747 176.117 0.131 0.000 1.080 254 I CA 2.285 63.645 61.300 0.101 0.000 1.339 254 I CB -0.609 37.467 38.000 0.127 0.000 1.039 254 I HN 0.648 nan 8.210 nan 0.000 0.409 255 Y N 2.041 122.381 120.300 0.068 0.000 2.128 255 Y HA -0.271 4.279 4.550 -0.001 0.000 0.284 255 Y C 2.687 178.611 175.900 0.041 0.000 1.154 255 Y CA 1.525 59.661 58.100 0.060 0.000 1.149 255 Y CB -0.386 38.104 38.460 0.050 0.000 0.976 255 Y HN -0.045 nan 8.280 nan 0.000 0.505 256 R N 0.338 120.656 120.500 -0.303 0.000 2.091 256 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 256 R C 2.310 178.462 176.300 -0.247 0.000 1.136 256 R CA 2.005 57.861 56.100 -0.406 0.000 0.959 256 R CB -0.823 29.391 30.300 -0.145 0.000 0.856 256 R HN 0.540 nan 8.270 nan 0.000 0.437 257 M N -0.073 119.457 119.600 -0.116 0.000 2.099 257 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 257 M C 2.363 178.637 176.300 -0.044 0.000 1.067 257 M CA 1.449 56.716 55.300 -0.055 0.000 1.124 257 M CB -0.491 32.123 32.600 0.024 0.000 1.353 257 M HN -0.121 nan 8.290 nan 0.000 0.410 258 V N 0.761 120.653 119.914 -0.036 0.000 2.332 258 V HA -0.290 3.829 4.120 -0.000 0.000 0.248 258 V C 2.393 178.456 176.094 -0.052 0.000 1.055 258 V CA 1.956 64.248 62.300 -0.014 0.000 1.038 258 V CB -0.942 30.900 31.823 0.032 0.000 0.651 258 V HN 0.484 nan 8.190 nan 0.000 0.450 259 K N 0.646 120.949 120.400 -0.163 0.000 2.001 259 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 259 K C 2.222 178.755 176.600 -0.112 0.000 1.050 259 K CA 1.906 58.084 56.287 -0.181 0.000 0.934 259 K CB -0.474 31.765 32.500 -0.435 0.000 0.718 259 K HN 0.410 nan 8.250 nan 0.000 0.443 260 A N 0.443 123.188 122.820 -0.126 0.000 1.986 260 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 260 A C 2.154 179.706 177.584 -0.054 0.000 1.171 260 A CA 1.913 53.898 52.037 -0.086 0.000 0.640 260 A CB -0.443 18.499 19.000 -0.097 0.000 0.811 260 A HN 0.233 nan 8.150 nan 0.000 0.451 261 V N -0.277 119.618 119.914 -0.032 0.000 2.426 261 V HA -0.136 3.983 4.120 -0.000 0.000 0.242 261 V C 2.606 178.700 176.094 0.001 0.000 1.036 261 V CA 1.526 63.825 62.300 -0.002 0.000 1.044 261 V CB -0.590 31.262 31.823 0.049 0.000 0.688 261 V HN 0.539 nan 8.190 nan 0.000 0.462 262 V N -1.228 118.688 119.914 0.002 0.000 2.759 262 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 262 V C 1.620 177.718 176.094 0.007 0.000 1.080 262 V CA 1.777 64.083 62.300 0.010 0.000 1.101 262 V CB -0.704 31.131 31.823 0.021 0.000 0.698 262 V HN 0.644 nan 8.190 nan 0.000 0.477 263 E N -0.204 119.994 120.200 -0.003 0.000 2.501 263 E HA 0.115 4.465 4.350 -0.000 0.000 0.200 263 E C 0.208 176.803 176.600 -0.008 0.000 1.016 263 E CA 0.308 56.706 56.400 -0.003 0.000 0.921 263 E CB 0.098 29.795 29.700 -0.005 0.000 1.034 263 E HN 0.647 nan 8.360 nan 0.000 0.468 264 D N 1.445 121.838 120.400 -0.012 0.000 2.720 264 D HA -0.195 4.445 4.640 -0.000 0.000 0.229 264 D C 1.193 177.482 176.300 -0.019 0.000 1.198 264 D CA 1.172 55.162 54.000 -0.016 0.000 0.639 264 D CB -0.666 40.129 40.800 -0.009 0.000 1.003 264 D HN 0.369 nan 8.370 nan 0.000 0.411 265 T N -2.772 111.765 114.554 -0.027 0.000 2.995 265 T HA 0.169 4.519 4.350 -0.000 0.000 0.269 265 T C 2.021 176.707 174.700 -0.023 0.000 1.091 265 T CA 1.039 63.124 62.100 -0.024 0.000 1.128 265 T CB 0.003 68.852 68.868 -0.032 0.000 0.891 265 T HN 1.089 nan 8.240 nan 0.000 0.492 266 G N 1.331 110.111 108.800 -0.034 0.000 2.168 266 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.263 266 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.263 266 G C -0.149 174.731 174.900 -0.033 0.000 0.977 266 G CA 0.300 45.379 45.100 -0.035 0.000 0.659 266 G HN 0.710 nan 8.290 nan 0.000 0.533 267 E N -0.778 119.401 120.200 -0.035 0.000 2.422 267 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 267 E C 0.224 176.801 176.600 -0.039 0.000 1.108 267 E CA 0.032 56.421 56.400 -0.018 0.000 0.943 267 E CB 0.659 30.346 29.700 -0.021 0.000 0.961 267 E HN 0.336 nan 8.360 nan 0.000 0.443 268 I N 2.606 123.179 120.570 0.006 0.000 2.355 268 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 268 I C -0.447 175.569 176.117 -0.169 0.000 0.999 268 I CA 0.117 61.383 61.300 -0.056 0.000 1.163 268 I CB 0.713 38.749 38.000 0.061 0.000 1.316 268 I HN 0.244 nan 8.210 nan 0.000 0.454 269 I N 8.073 128.436 120.570 -0.345 0.000 2.534 269 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 269 I C -2.392 173.387 176.117 -0.563 0.000 1.077 269 I CA -2.156 58.884 61.300 -0.434 0.000 1.051 269 I CB 2.477 40.334 38.000 -0.238 0.000 1.234 269 I HN 0.285 nan 8.210 nan 0.000 0.425 270 P HA 0.015 nan 4.420 nan 0.000 0.258 270 P C -0.619 176.493 177.300 -0.313 0.000 1.187 270 P CA 0.432 63.205 63.100 -0.545 0.000 0.767 270 P CB 0.187 31.591 31.700 -0.494 0.000 0.770 271 T N 1.703 116.105 114.554 -0.253 0.000 2.900 271 T HA 0.269 4.619 4.350 -0.000 0.000 0.295 271 T C -0.216 174.424 174.700 -0.100 0.000 1.044 271 T CA -0.519 61.486 62.100 -0.157 0.000 0.995 271 T CB 1.439 70.189 68.868 -0.197 0.000 1.072 271 T HN 0.202 nan 8.240 nan 0.000 0.473 272 S N 3.275 118.955 115.700 -0.033 0.000 2.448 272 S HA 0.596 5.065 4.470 -0.000 0.000 0.279 272 S C -0.412 174.204 174.600 0.026 0.000 1.195 272 S CA -0.497 57.699 58.200 -0.006 0.000 1.051 272 S CB -0.463 62.743 63.200 0.010 0.000 0.948 272 S HN 0.535 nan 8.310 nan 0.000 0.493 273 M N 4.265 123.859 119.600 -0.010 0.000 2.501 273 M HA 0.428 4.908 4.480 -0.000 0.000 0.293 273 M C -1.237 175.018 176.300 -0.074 0.000 1.192 273 M CA -0.828 54.450 55.300 -0.036 0.000 0.886 273 M CB 1.959 34.515 32.600 -0.072 0.000 1.710 273 M HN 0.420 nan 8.290 nan 0.000 0.457 274 I N 3.166 123.624 120.570 -0.187 0.000 2.505 274 I HA 0.123 4.292 4.170 -0.000 0.000 0.287 274 I C -0.350 175.629 176.117 -0.230 0.000 1.104 274 I CA 0.444 61.564 61.300 -0.300 0.000 1.387 274 I CB -0.049 37.442 38.000 -0.848 0.000 1.404 274 I HN 0.399 nan 8.210 nan 0.000 0.528 275 L N 7.066 128.226 121.223 -0.104 0.000 2.307 275 L HA 0.414 4.754 4.340 -0.000 0.000 0.282 275 L C 0.396 177.238 176.870 -0.046 0.000 1.051 275 L CA -0.530 54.282 54.840 -0.048 0.000 0.804 275 L CB 0.781 42.860 42.059 0.033 0.000 1.197 275 L HN 0.520 nan 8.230 nan 0.000 0.431 276 Q N 3.045 122.820 119.800 -0.043 0.000 2.470 276 Q HA 0.294 4.634 4.340 -0.000 0.000 0.389 276 Q C 0.635 176.632 176.000 -0.005 0.000 0.888 276 Q CA 0.263 56.057 55.803 -0.015 0.000 1.106 276 Q CB 1.679 30.402 28.738 -0.026 0.000 1.368 276 Q HN 1.102 nan 8.270 nan 0.000 0.403 277 G N 0.805 109.607 108.800 0.003 0.000 2.905 277 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.196 277 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.196 277 G C -0.107 174.780 174.900 -0.022 0.000 1.044 277 G CA -0.733 44.364 45.100 -0.005 0.000 0.778 277 G HN 0.345 nan 8.290 nan 0.000 0.474 278 E N 0.540 120.711 120.200 -0.048 0.000 2.652 278 E HA 0.371 4.720 4.350 -0.000 0.000 0.255 278 E C 0.417 177.013 176.600 -0.007 0.000 0.952 278 E CA 0.626 56.931 56.400 -0.157 0.000 0.947 278 E CB -0.298 29.314 29.700 -0.148 0.000 0.912 278 E HN 0.627 nan 8.360 nan 0.000 0.489 279 Y N 0.245 120.545 120.300 0.001 0.000 4.798 279 Y HA -0.292 4.258 4.550 -0.000 0.000 0.237 279 Y C 1.030 176.933 175.900 0.004 0.000 1.017 279 Y CA 0.771 58.875 58.100 0.007 0.000 2.010 279 Y CB -1.918 36.552 38.460 0.017 0.000 1.582 279 Y HN 1.005 nan 8.280 nan 0.000 0.621 283 E N 4.284 124.514 120.200 0.050 0.000 2.430 283 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 283 E C -0.511 176.134 176.600 0.074 0.000 1.003 283 E CA -1.071 55.363 56.400 0.056 0.000 0.801 283 E CB 2.187 31.920 29.700 0.055 0.000 1.313 283 E HN 0.680 nan 8.360 nan 0.000 0.459 284 N N -0.264 118.510 118.700 0.123 0.000 2.758 284 N HA -0.176 4.563 4.740 -0.000 0.000 0.248 284 N C -1.585 174.022 175.510 0.162 0.000 1.076 284 N CA 0.444 53.631 53.050 0.230 0.000 0.696 284 N CB -0.264 38.337 38.487 0.189 0.000 0.979 284 N HN 0.336 nan 8.380 nan 0.000 0.550 285 V N -0.095 119.914 119.914 0.158 0.000 3.167 285 V HA 0.653 4.773 4.120 -0.000 0.000 0.293 285 V C -0.800 175.379 176.094 0.141 0.000 1.379 285 V CA -0.382 61.933 62.300 0.024 0.000 1.019 285 V CB 1.863 33.653 31.823 -0.054 0.000 1.115 285 V HN 0.286 nan 8.190 nan 0.000 0.442 286 A N 2.373 125.295 122.820 0.171 0.000 2.301 286 A HA 0.935 5.255 4.320 -0.000 0.000 0.312 286 A C -0.752 176.862 177.584 0.049 0.000 1.182 286 A CA -0.412 51.689 52.037 0.106 0.000 0.826 286 A CB 1.526 20.613 19.000 0.146 0.000 1.134 286 A HN 1.387 nan 8.150 nan 0.000 0.501 287 V N 1.156 121.084 119.914 0.023 0.000 3.242 287 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 287 V C 0.261 176.342 176.094 -0.021 0.000 1.352 287 V CA 0.041 62.347 62.300 0.010 0.000 1.052 287 V CB 2.266 34.098 31.823 0.015 0.000 1.101 287 V HN 1.486 nan 8.190 nan 0.000 0.446 288 G N 2.480 111.255 108.800 -0.041 0.000 2.351 288 G HA2 0.566 4.526 3.960 -0.000 0.000 0.287 288 G HA3 0.566 4.526 3.960 -0.000 0.000 0.287 288 G C -0.567 174.251 174.900 -0.137 0.000 1.159 288 G CA 0.441 45.487 45.100 -0.090 0.000 0.929 288 G HN 1.484 nan 8.290 nan 0.000 0.435 289 V N 0.589 120.416 119.914 -0.145 0.000 3.007 289 V HA 0.745 4.865 4.120 -0.000 0.000 0.311 289 V C -2.840 173.131 176.094 -0.206 0.000 1.120 289 V CA -3.100 59.107 62.300 -0.156 0.000 0.980 289 V CB 2.325 34.108 31.823 -0.066 0.000 1.033 289 V HN 0.428 nan 8.190 nan 0.000 0.429 290 P HA 0.442 nan 4.420 nan 0.000 0.263 290 P C -0.444 176.714 177.300 -0.237 0.000 1.195 290 P CA 0.730 63.609 63.100 -0.368 0.000 0.762 290 P CB 0.621 32.174 31.700 -0.246 0.000 0.799 291 A N 3.345 125.986 122.820 -0.297 0.000 2.430 291 A HA 0.620 4.939 4.320 -0.000 0.000 0.300 291 A C -0.716 176.737 177.584 -0.220 0.000 1.124 291 A CA -0.712 51.185 52.037 -0.233 0.000 0.766 291 A CB 1.438 20.273 19.000 -0.275 0.000 1.328 291 A HN 0.367 nan 8.150 nan 0.000 0.424 292 K N 1.775 122.063 120.400 -0.186 0.000 2.293 292 K HA 0.561 4.881 4.320 -0.000 0.000 0.267 292 K C -1.336 175.148 176.600 -0.193 0.000 1.010 292 K CA -0.216 55.981 56.287 -0.150 0.000 0.875 292 K CB 0.541 32.982 32.500 -0.099 0.000 1.106 292 K HN 0.656 nan 8.250 nan 0.000 0.450 293 L N 2.653 123.765 121.223 -0.184 0.000 2.322 293 L HA 0.681 5.020 4.340 -0.000 0.000 0.279 293 L C 0.641 177.440 176.870 -0.117 0.000 1.036 293 L CA -0.664 54.057 54.840 -0.198 0.000 0.807 293 L CB 1.710 43.650 42.059 -0.198 0.000 1.226 293 L HN 0.838 nan 8.230 nan 0.000 0.433 294 G N 1.182 109.925 108.800 -0.095 0.000 2.490 294 G HA2 0.163 4.123 3.960 -0.000 0.000 0.308 294 G HA3 0.163 4.123 3.960 -0.000 0.000 0.308 294 G C -0.068 174.815 174.900 -0.029 0.000 1.286 294 G CA -0.246 44.822 45.100 -0.053 0.000 0.825 294 G HN 0.645 nan 8.290 nan 0.000 0.479 295 K N -0.756 119.635 120.400 -0.015 0.000 2.280 295 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 295 K C 1.122 177.728 176.600 0.009 0.000 1.047 295 K CA 1.815 58.103 56.287 0.001 0.000 0.942 295 K CB -0.113 32.388 32.500 0.002 0.000 0.739 295 K HN 0.304 nan 8.250 nan 0.000 0.457 296 N N 0.490 119.188 118.700 -0.003 0.000 2.322 296 N HA 0.113 4.852 4.740 -0.000 0.000 0.194 296 N C 0.417 175.936 175.510 0.015 0.000 1.126 296 N CA 0.145 53.198 53.050 0.005 0.000 0.845 296 N CB 1.015 39.498 38.487 -0.007 0.000 0.976 296 N HN 0.501 nan 8.380 nan 0.000 0.475 297 G N 0.516 109.324 108.800 0.013 0.000 2.603 297 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.245 297 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.245 297 G C -0.594 174.158 174.900 -0.246 0.000 1.195 297 G CA -0.304 44.812 45.100 0.025 0.000 0.953 297 G HN 0.457 nan 8.290 nan 0.000 0.566 302 V N 2.069 121.922 119.914 -0.100 0.000 2.452 302 V HA 0.067 4.187 4.120 -0.000 0.000 0.286 302 V C 0.613 176.676 176.094 -0.051 0.000 0.995 302 V CA 0.567 62.828 62.300 -0.066 0.000 1.116 302 V CB -0.197 31.608 31.823 -0.030 0.000 0.954 302 V HN 0.725 nan 8.190 nan 0.000 0.473 303 A N 4.988 127.778 122.820 -0.050 0.000 2.491 303 A HA 0.192 4.511 4.320 -0.000 0.000 0.261 303 A C 0.298 177.895 177.584 0.022 0.000 1.101 303 A CA -0.392 51.632 52.037 -0.021 0.000 0.772 303 A CB -0.160 18.826 19.000 -0.023 0.000 1.043 303 A HN 0.801 nan 8.150 nan 0.000 0.501 304 D N 2.433 122.838 120.400 0.008 0.000 2.352 304 D HA 0.401 5.041 4.640 -0.000 0.000 0.245 304 D C -0.274 176.059 176.300 0.056 0.000 1.224 304 D CA 0.878 54.882 54.000 0.007 0.000 0.879 304 D CB 0.467 41.246 40.800 -0.035 0.000 1.057 304 D HN 0.408 nan 8.370 nan 0.000 0.491 305 I N 2.028 122.670 120.570 0.121 0.000 2.534 305 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 305 I C 0.347 176.577 176.117 0.188 0.000 1.077 305 I CA -0.867 60.523 61.300 0.149 0.000 1.051 305 I CB 2.204 40.321 38.000 0.195 0.000 1.234 305 I HN -0.142 nan 8.210 nan 0.000 0.425 306 K N 6.158 126.636 120.400 0.131 0.000 2.350 306 K HA 0.542 4.862 4.320 -0.000 0.000 0.279 306 K C -0.966 175.719 176.600 0.141 0.000 1.027 306 K CA -0.169 56.198 56.287 0.133 0.000 0.969 306 K CB 0.973 33.517 32.500 0.074 0.000 0.954 306 K HN 0.419 nan 8.250 nan 0.000 0.474 307 L N 1.173 122.491 121.223 0.158 0.000 2.341 307 L HA 0.269 4.609 4.340 -0.000 0.000 0.267 307 L C 0.447 177.359 176.870 0.069 0.000 1.009 307 L CA -0.942 53.965 54.840 0.112 0.000 0.819 307 L CB 1.824 43.948 42.059 0.109 0.000 1.323 307 L HN 0.665 nan 8.230 nan 0.000 0.425 308 S N 0.399 116.120 115.700 0.035 0.000 2.536 308 S HA -0.141 4.329 4.470 -0.000 0.000 0.294 308 S C 0.905 175.504 174.600 -0.001 0.000 1.289 308 S CA 0.084 58.285 58.200 0.002 0.000 1.035 308 S CB 0.267 63.451 63.200 -0.027 0.000 0.783 308 S HN 0.734 nan 8.310 nan 0.000 0.497 309 D N 1.910 122.302 120.400 -0.014 0.000 2.144 309 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 309 D C 1.716 177.988 176.300 -0.047 0.000 0.978 309 D CA 1.349 55.339 54.000 -0.017 0.000 0.833 309 D CB -0.178 40.612 40.800 -0.018 0.000 0.961 309 D HN 0.846 nan 8.370 nan 0.000 0.470 310 E N 0.791 120.949 120.200 -0.069 0.000 2.204 310 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 310 E C 1.612 178.106 176.600 -0.178 0.000 0.989 310 E CA 0.582 56.914 56.400 -0.114 0.000 0.824 310 E CB 0.191 29.823 29.700 -0.114 0.000 0.756 310 E HN 0.247 nan 8.360 nan 0.000 0.477 311 E N 0.050 120.172 120.200 -0.129 0.000 2.150 311 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 311 E C 1.906 178.413 176.600 -0.154 0.000 0.985 311 E CA 0.699 57.014 56.400 -0.142 0.000 0.814 311 E CB 0.140 29.871 29.700 0.051 0.000 0.752 311 E HN 0.300 nan 8.360 nan 0.000 0.466 312 I N 0.913 121.435 120.570 -0.080 0.000 2.315 312 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 312 I C 1.885 177.949 176.117 -0.089 0.000 1.117 312 I CA 1.315 62.589 61.300 -0.044 0.000 1.404 312 I CB -0.909 37.114 38.000 0.039 0.000 1.071 312 I HN 0.129 nan 8.210 nan 0.000 0.419 313 E N 1.245 121.369 120.200 -0.127 0.000 2.047 313 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 313 E C 2.158 178.636 176.600 -0.204 0.000 0.987 313 E CA 1.101 57.423 56.400 -0.130 0.000 0.799 313 E CB -0.055 29.573 29.700 -0.120 0.000 0.752 313 E HN 0.401 nan 8.360 nan 0.000 0.449 314 K N 0.266 120.427 120.400 -0.400 0.000 2.152 314 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 314 K C 2.118 178.506 176.600 -0.352 0.000 1.048 314 K CA 0.802 56.709 56.287 -0.635 0.000 0.933 314 K CB -0.117 31.444 32.500 -1.566 0.000 0.721 314 K HN 0.060 nan 8.250 nan 0.000 0.447 315 L N 1.296 122.409 121.223 -0.184 0.000 2.044 315 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 315 L C 2.161 179.043 176.870 0.021 0.000 1.075 315 L CA 1.454 56.343 54.840 0.082 0.000 0.747 315 L CB -0.201 41.873 42.059 0.024 0.000 0.903 315 L HN -0.025 nan 8.230 nan 0.000 0.435 316 R N -0.343 120.146 120.500 -0.018 0.000 2.091 316 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 316 R C 2.068 178.363 176.300 -0.008 0.000 1.136 316 R CA 1.950 58.049 56.100 -0.002 0.000 0.959 316 R CB -0.682 29.616 30.300 -0.004 0.000 0.856 316 R HN 0.579 nan 8.270 nan 0.000 0.437 317 N N -0.097 118.584 118.700 -0.031 0.000 2.043 317 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 317 N C 1.734 177.247 175.510 0.006 0.000 1.037 317 N CA 1.506 54.543 53.050 -0.022 0.000 0.851 317 N CB -0.090 38.369 38.487 -0.047 0.000 1.027 317 N HN 0.066 nan 8.380 nan 0.000 0.422 318 S N 0.538 116.257 115.700 0.032 0.000 2.370 318 S HA -0.131 4.338 4.470 -0.000 0.000 0.226 318 S C 2.138 176.758 174.600 0.033 0.000 1.033 318 S CA 1.078 59.312 58.200 0.056 0.000 1.011 318 S CB -0.328 62.942 63.200 0.116 0.000 0.852 318 S HN 0.471 nan 8.310 nan 0.000 0.457 319 A N 1.668 124.504 122.820 0.027 0.000 1.908 319 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 319 A C 2.003 179.587 177.584 -0.000 0.000 1.181 319 A CA 2.116 54.161 52.037 0.013 0.000 0.627 319 A CB -0.560 18.452 19.000 0.020 0.000 0.818 319 A HN 0.391 nan 8.150 nan 0.000 0.445 320 K N 0.308 120.710 120.400 0.003 0.000 2.002 320 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 320 K C 1.639 178.236 176.600 -0.004 0.000 1.048 320 K CA 1.843 58.129 56.287 -0.002 0.000 0.930 320 K CB -0.634 31.865 32.500 -0.001 0.000 0.714 320 K HN 0.484 nan 8.250 nan 0.000 0.438 321 I N 0.539 121.110 120.570 0.002 0.000 2.151 321 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 321 I C 2.201 178.316 176.117 -0.004 0.000 1.080 321 I CA 1.378 62.681 61.300 0.004 0.000 1.339 321 I CB -0.298 37.710 38.000 0.014 0.000 1.039 321 I HN 0.149 nan 8.210 nan 0.000 0.409 322 L N -0.049 121.170 121.223 -0.007 0.000 2.046 322 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 322 L C 2.737 179.574 176.870 -0.056 0.000 1.077 322 L CA 1.058 55.884 54.840 -0.025 0.000 0.747 322 L CB -0.510 41.537 42.059 -0.019 0.000 0.896 322 L HN 0.176 nan 8.230 nan 0.000 0.432 323 R N 0.317 120.784 120.500 -0.055 0.000 2.096 323 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 323 R C 2.179 178.451 176.300 -0.047 0.000 1.127 323 R CA 1.260 57.316 56.100 -0.073 0.000 0.968 323 R CB -0.276 29.995 30.300 -0.049 0.000 0.861 323 R HN 0.236 nan 8.270 nan 0.000 0.440 324 E N 0.565 120.751 120.200 -0.025 0.000 2.033 324 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 324 E C 2.039 178.631 176.600 -0.013 0.000 1.011 324 E CA 1.539 57.932 56.400 -0.011 0.000 0.815 324 E CB -0.311 29.387 29.700 -0.003 0.000 0.755 324 E HN 0.394 nan 8.360 nan 0.000 0.451 325 R N 0.267 120.756 120.500 -0.018 0.000 2.159 325 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 325 R C 2.592 178.875 176.300 -0.027 0.000 1.131 325 R CA 0.731 56.819 56.100 -0.020 0.000 0.982 325 R CB -0.312 29.976 30.300 -0.019 0.000 0.868 325 R HN 0.174 nan 8.270 nan 0.000 0.453 326 L N 0.390 121.589 121.223 -0.040 0.000 2.095 326 L HA -0.110 4.229 4.340 -0.000 0.000 0.204 326 L C 2.108 179.006 176.870 0.047 0.000 1.080 326 L CA 1.247 56.073 54.840 -0.023 0.000 0.759 326 L CB -0.206 41.767 42.059 -0.143 0.000 0.914 326 L HN 0.171 nan 8.230 nan 0.000 0.439 327 E N -0.161 120.049 120.200 0.017 0.000 2.153 327 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 327 E C 1.885 178.507 176.600 0.037 0.000 0.988 327 E CA 1.042 57.461 56.400 0.032 0.000 0.811 327 E CB 0.019 29.728 29.700 0.015 0.000 0.746 327 E HN 0.318 nan 8.360 nan 0.000 0.466 328 E N 0.684 120.899 120.200 0.026 0.000 2.209 328 E HA -0.146 4.203 4.350 -0.000 0.000 0.196 328 E C 1.447 178.066 176.600 0.032 0.000 0.993 328 E CA 0.854 57.272 56.400 0.031 0.000 0.819 328 E CB 0.080 29.787 29.700 0.012 0.000 0.745 328 E HN 0.234 nan 8.360 nan 0.000 0.477 329 L N -1.941 119.299 121.223 0.027 0.000 2.640 329 L HA 0.315 4.654 4.340 -0.000 0.000 0.230 329 L C 1.200 178.133 176.870 0.106 0.000 1.123 329 L CA 0.284 55.145 54.840 0.035 0.000 0.900 329 L CB 0.466 42.569 42.059 0.074 0.000 1.146 329 L HN 0.350 nan 8.230 nan 0.000 0.484 330 G N -0.760 108.073 108.800 0.055 0.000 2.130 330 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 330 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 330 G C -0.257 174.525 174.900 -0.197 0.000 0.999 330 G CA -0.327 44.729 45.100 -0.073 0.000 0.686 330 G HN 0.242 nan 8.290 nan 0.000 0.515 331 Y N 0.000 120.320 120.300 0.034 0.000 2.660 331 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 331 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 331 Y CB 0.000 38.537 38.460 0.128 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758