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 2qde_1_E DATA FIRST_RESID 3 DATA SEQUENCE LKITKVEVIP ISTPMKXXXX XXXXXXXRID GVLLKLHSDE GLVGIADAGD DATA SEQUENCE TSSWYRGETQ DSITSMICDF FAPKVLLGED PTKIEKIVGR MDILTRDNNQ DATA SEQUENCE AKATVDFALH DLVGKRFGVP VYQLLGGKTI ERIPLGLVLG AGEPEAVAEE DATA SEQUENCE ALAVLREGFH FVKLKAGGPL KADIAMVAEV RRAVGDDVDL FIDINGAWTY DATA SEQUENCE DQALTTIRAL EKYNLSKIEQ PLPAWDLDGM ARLRGKVATP IYADESAQEL DATA SEQUENCE HDLLAIINKG AADGLMIKTQ KAGGLLKAQR WLTLARLANL PVICGCMVGS DATA SEQUENCE GLEASPAAHL LAANDWIAQF PQENAGPLHI HDCLNSRDID NDIALNVPRF DATA SEQUENCE EGGYLYPNDG PGLGIELNED LVRRLVTPGK AARVVT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.002 0.000 1.165 3 L CA 0.000 54.845 54.840 0.008 0.000 0.813 3 L CB 0.000 42.071 42.059 0.019 0.000 0.961 4 K N 0.468 120.869 120.400 0.003 0.000 2.498 4 K HA 0.596 4.923 4.320 0.012 0.000 0.254 4 K C -1.003 175.603 176.600 0.010 0.000 0.933 4 K CA -0.711 55.579 56.287 0.005 0.000 0.806 4 K CB 2.744 35.249 32.500 0.009 0.000 1.301 4 K HN -0.072 nan 8.250 nan 0.000 0.432 5 I N 2.482 123.059 120.570 0.011 0.000 2.396 5 I HA 0.016 4.193 4.170 0.012 0.000 0.289 5 I C 1.301 177.439 176.117 0.035 0.000 1.056 5 I CA 0.206 61.522 61.300 0.026 0.000 1.365 5 I CB 1.002 39.016 38.000 0.023 0.000 1.407 5 I HN 0.808 nan 8.210 nan 0.000 0.509 6 T N 1.801 116.385 114.554 0.050 0.000 3.010 6 T HA 0.189 4.546 4.350 0.012 0.000 0.257 6 T C 0.329 175.048 174.700 0.033 0.000 1.020 6 T CA -0.235 61.886 62.100 0.035 0.000 0.938 6 T CB 0.274 69.158 68.868 0.027 0.000 1.049 6 T HN 0.558 nan 8.240 nan 0.000 0.522 7 K N 0.885 121.327 120.400 0.070 0.000 2.561 7 K HA 0.516 4.843 4.320 0.012 0.000 0.254 7 K C -2.259 174.433 176.600 0.153 0.000 0.942 7 K CA -0.624 55.694 56.287 0.053 0.000 0.818 7 K CB 2.725 35.175 32.500 -0.083 0.000 1.306 7 K HN -0.004 nan 8.250 nan 0.000 0.435 8 V N 3.495 123.473 119.914 0.107 0.000 2.384 8 V HA 0.371 4.498 4.120 0.012 0.000 0.287 8 V C -0.507 175.657 176.094 0.117 0.000 1.020 8 V CA -0.595 61.781 62.300 0.127 0.000 0.850 8 V CB 1.346 33.226 31.823 0.094 0.000 0.987 8 V HN 0.807 nan 8.190 nan 0.000 0.436 9 E N 4.221 124.517 120.200 0.160 0.000 2.199 9 E HA 0.666 5.024 4.350 0.012 0.000 0.265 9 E C -1.888 174.774 176.600 0.103 0.000 0.882 9 E CA -0.523 55.956 56.400 0.133 0.000 0.759 9 E CB 2.250 32.078 29.700 0.214 0.000 1.148 9 E HN 0.439 nan 8.360 nan 0.000 0.412 10 V N 6.424 126.383 119.914 0.075 0.000 2.444 10 V HA 0.403 4.530 4.120 0.012 0.000 0.294 10 V C -0.273 175.853 176.094 0.053 0.000 1.022 10 V CA -0.597 61.741 62.300 0.063 0.000 0.850 10 V CB 1.381 33.237 31.823 0.055 0.000 0.992 10 V HN 0.656 nan 8.190 nan 0.000 0.426 11 I N 7.685 128.287 120.570 0.054 0.000 2.355 11 I HA 0.391 4.568 4.170 0.012 0.000 0.288 11 I C -2.373 173.768 176.117 0.040 0.000 0.999 11 I CA -1.988 59.340 61.300 0.046 0.000 1.163 11 I CB 2.422 40.451 38.000 0.048 0.000 1.316 11 I HN 0.400 nan 8.210 nan 0.000 0.454 12 P HA 0.310 nan 4.420 nan 0.000 0.287 12 P C -0.864 176.453 177.300 0.027 0.000 1.294 12 P CA -0.053 63.064 63.100 0.029 0.000 0.776 12 P CB 0.934 32.648 31.700 0.024 0.000 0.889 13 I N -0.357 120.229 120.570 0.027 0.000 2.785 13 I HA 0.648 4.825 4.170 0.012 0.000 0.302 13 I C -0.722 175.407 176.117 0.019 0.000 1.069 13 I CA -1.033 60.281 61.300 0.024 0.000 1.045 13 I CB 2.510 40.528 38.000 0.029 0.000 1.236 13 I HN 0.026 nan 8.210 nan 0.000 0.429 14 S N 2.402 118.111 115.700 0.015 0.000 2.659 14 S HA 0.498 4.975 4.470 0.012 0.000 0.312 14 S C -0.495 174.108 174.600 0.004 0.000 1.114 14 S CA -0.516 57.689 58.200 0.008 0.000 1.063 14 S CB 1.633 64.838 63.200 0.008 0.000 0.996 14 S HN 0.709 nan 8.310 nan 0.000 0.478 15 T N 5.974 120.526 114.554 -0.004 0.000 2.756 15 T HA 0.441 4.799 4.350 0.012 0.000 0.290 15 T C -2.484 172.197 174.700 -0.031 0.000 0.985 15 T CA -1.489 60.602 62.100 -0.016 0.000 0.955 15 T CB 1.111 69.964 68.868 -0.025 0.000 0.930 15 T HN 0.324 nan 8.240 nan 0.000 0.451 16 P HA 0.201 nan 4.420 nan 0.000 0.271 16 P C -0.463 176.802 177.300 -0.058 0.000 1.218 16 P CA -0.567 62.515 63.100 -0.031 0.000 0.780 16 P CB 0.661 32.351 31.700 -0.016 0.000 0.901 17 M N 1.938 121.507 119.600 -0.053 0.000 2.274 17 M HA 0.276 4.763 4.480 0.012 0.000 0.344 17 M C 0.713 176.981 176.300 -0.053 0.000 1.161 17 M CA 0.098 55.357 55.300 -0.068 0.000 1.126 17 M CB -0.065 32.504 32.600 -0.050 0.000 1.522 17 M HN 0.551 nan 8.290 nan 0.000 0.461 31 I N 2.262 122.820 120.570 -0.019 0.000 2.312 31 I HA 0.251 4.429 4.170 0.012 0.000 0.291 31 I C -0.483 175.631 176.117 -0.005 0.000 1.031 31 I CA -0.313 60.977 61.300 -0.016 0.000 1.293 31 I CB 1.112 39.097 38.000 -0.026 0.000 1.403 31 I HN 0.591 nan 8.210 nan 0.000 0.484 32 D N 6.074 126.473 120.400 -0.001 0.000 2.317 32 D HA 0.571 5.218 4.640 0.012 0.000 0.234 32 D C 0.459 176.765 176.300 0.009 0.000 1.112 32 D CA 0.129 54.133 54.000 0.006 0.000 0.840 32 D CB 2.283 43.088 40.800 0.008 0.000 1.078 32 D HN 0.769 nan 8.370 nan 0.000 0.486 33 G N 0.199 109.009 108.800 0.016 0.000 3.021 33 G HA2 0.654 4.621 3.960 0.012 0.000 0.290 33 G HA3 0.654 4.621 3.960 0.012 0.000 0.290 33 G C -1.277 173.642 174.900 0.032 0.000 1.291 33 G CA -0.419 44.696 45.100 0.025 0.000 0.834 33 G HN 0.316 nan 8.290 nan 0.000 0.564 34 V N -0.028 119.913 119.914 0.044 0.000 2.971 34 V HA 0.540 4.667 4.120 0.012 0.000 0.309 34 V C -0.758 175.374 176.094 0.063 0.000 1.130 34 V CA -0.563 61.766 62.300 0.049 0.000 0.964 34 V CB 2.003 33.854 31.823 0.046 0.000 1.029 34 V HN 0.608 nan 8.190 nan 0.000 0.427 35 L N 4.124 125.384 121.223 0.061 0.000 2.334 35 L HA 0.678 5.025 4.340 0.012 0.000 0.273 35 L C -1.015 175.896 176.870 0.069 0.000 1.013 35 L CA -0.775 54.106 54.840 0.068 0.000 0.816 35 L CB 1.897 43.991 42.059 0.059 0.000 1.278 35 L HN 0.459 nan 8.230 nan 0.000 0.431 36 L N 2.929 124.196 121.223 0.074 0.000 2.365 36 L HA 0.520 4.867 4.340 0.012 0.000 0.273 36 L C -1.057 175.839 176.870 0.043 0.000 1.000 36 L CA -0.194 54.687 54.840 0.069 0.000 0.819 36 L CB 1.558 43.664 42.059 0.077 0.000 1.284 36 L HN 0.447 nan 8.230 nan 0.000 0.418 37 K N 6.249 126.671 120.400 0.036 0.000 2.463 37 K HA 0.524 4.851 4.320 0.012 0.000 0.255 37 K C -1.532 175.035 176.600 -0.054 0.000 0.942 37 K CA -0.500 55.750 56.287 -0.061 0.000 0.814 37 K CB 1.797 34.253 32.500 -0.073 0.000 1.122 37 K HN 0.563 nan 8.250 nan 0.000 0.425 38 L N 4.609 125.764 121.223 -0.113 0.000 2.283 38 L HA 0.333 4.680 4.340 0.012 0.000 0.281 38 L C -0.615 176.192 176.870 -0.105 0.000 1.033 38 L CA -0.874 53.948 54.840 -0.029 0.000 0.848 38 L CB 0.370 42.422 42.059 -0.012 0.000 1.226 38 L HN 0.529 nan 8.230 nan 0.000 0.429 39 H N 0.703 119.778 119.070 0.007 0.000 2.580 39 H HA 0.293 4.857 4.556 0.013 0.000 0.322 39 H C 0.408 175.734 175.328 -0.002 0.000 1.082 39 H CA -0.200 55.849 56.048 0.003 0.000 1.383 39 H CB 1.100 30.866 29.762 0.006 0.000 1.450 39 H HN 0.569 nan 8.280 nan 0.000 0.505 40 S N 0.990 116.739 115.700 0.082 0.000 2.713 40 S HA 0.094 4.572 4.470 0.012 0.000 0.283 40 S C 0.644 175.275 174.600 0.051 0.000 1.161 40 S CA -0.765 57.461 58.200 0.044 0.000 0.999 40 S CB 1.170 64.374 63.200 0.006 0.000 1.039 40 S HN 0.739 nan 8.310 nan 0.000 0.548 41 D N -1.053 119.366 120.400 0.032 0.000 2.336 41 D HA 0.028 4.675 4.640 0.012 0.000 0.229 41 D C 0.163 176.477 176.300 0.023 0.000 1.061 41 D CA 0.214 54.231 54.000 0.027 0.000 0.875 41 D CB -0.371 40.441 40.800 0.019 0.000 0.904 41 D HN 0.763 nan 8.370 nan 0.000 0.525 42 E N -0.532 119.682 120.200 0.023 0.000 3.575 42 E HA 0.385 4.742 4.350 0.012 0.000 0.201 42 E C 0.770 177.381 176.600 0.020 0.000 0.999 42 E CA -0.122 56.290 56.400 0.019 0.000 1.315 42 E CB 0.642 30.352 29.700 0.015 0.000 1.146 42 E HN 0.221 nan 8.360 nan 0.000 0.453 43 G N 0.925 109.743 108.800 0.030 0.000 2.507 43 G HA2 -0.355 3.613 3.960 0.012 0.000 0.240 43 G HA3 -0.355 3.613 3.960 0.012 0.000 0.240 43 G C 0.477 175.390 174.900 0.022 0.000 1.119 43 G CA 0.217 45.336 45.100 0.032 0.000 0.664 43 G HN 0.323 nan 8.290 nan 0.000 0.516 44 L N 1.084 122.309 121.223 0.004 0.000 2.456 44 L HA 0.470 4.817 4.340 0.012 0.000 0.272 44 L C 0.373 177.217 176.870 -0.042 0.000 1.189 44 L CA -0.222 54.606 54.840 -0.021 0.000 0.846 44 L CB 1.160 43.199 42.059 -0.033 0.000 1.111 44 L HN 0.079 nan 8.230 nan 0.000 0.475 45 V N 1.659 121.526 119.914 -0.078 0.000 2.588 45 V HA 0.525 4.652 4.120 0.012 0.000 0.304 45 V C 0.405 176.420 176.094 -0.132 0.000 1.042 45 V CA -0.666 61.537 62.300 -0.162 0.000 0.877 45 V CB 1.769 33.435 31.823 -0.262 0.000 0.996 45 V HN 0.866 nan 8.190 nan 0.000 0.425 46 G N 4.429 113.151 108.800 -0.129 0.000 2.332 46 G HA2 0.725 4.692 3.960 0.012 0.000 0.310 46 G HA3 0.725 4.692 3.960 0.012 0.000 0.310 46 G C -0.589 174.272 174.900 -0.065 0.000 1.123 46 G CA -0.432 44.621 45.100 -0.078 0.000 0.873 46 G HN 0.889 nan 8.290 nan 0.000 0.460 47 I N -0.313 120.242 120.570 -0.025 0.000 2.846 47 I HA 0.970 5.147 4.170 0.012 0.000 0.307 47 I C -0.230 175.922 176.117 0.059 0.000 1.053 47 I CA -1.382 59.919 61.300 0.003 0.000 1.050 47 I CB 2.611 40.609 38.000 -0.003 0.000 1.239 47 I HN 0.692 nan 8.210 nan 0.000 0.439 48 A N 2.511 125.383 122.820 0.086 0.000 2.605 48 A HA 0.600 4.928 4.320 0.012 0.000 0.294 48 A C -2.109 175.560 177.584 0.142 0.000 1.062 48 A CA -0.461 51.668 52.037 0.154 0.000 0.682 48 A CB 1.766 20.916 19.000 0.250 0.000 1.278 48 A HN 0.774 nan 8.150 nan 0.000 0.410 49 D N 0.951 121.451 120.400 0.166 0.000 2.481 49 D HA 0.608 5.255 4.640 0.012 0.000 0.246 49 D C 0.877 177.291 176.300 0.191 0.000 1.109 49 D CA 0.284 54.365 54.000 0.134 0.000 0.845 49 D CB 1.918 42.773 40.800 0.091 0.000 1.160 49 D HN 0.626 nan 8.370 nan 0.000 0.534 50 A N 2.889 125.804 122.820 0.158 0.000 2.015 50 A HA 0.400 4.728 4.320 0.012 0.000 0.219 50 A C 1.372 179.039 177.584 0.138 0.000 1.163 50 A CA 1.492 53.626 52.037 0.161 0.000 0.646 50 A CB -0.823 18.233 19.000 0.094 0.000 0.806 50 A HN 1.090 nan 8.150 nan 0.000 0.448 51 G N -0.919 107.938 108.800 0.095 0.000 2.587 51 G HA2 -0.058 3.909 3.960 0.012 0.000 0.212 51 G HA3 -0.058 3.909 3.960 0.012 0.000 0.212 51 G C -0.560 174.359 174.900 0.032 0.000 1.327 51 G CA -0.021 45.116 45.100 0.061 0.000 0.898 51 G HN 0.659 nan 8.290 nan 0.000 0.551 52 D N 0.350 120.754 120.400 0.006 0.000 2.382 52 D HA 0.524 5.171 4.640 0.012 0.000 0.240 52 D C 1.084 177.372 176.300 -0.021 0.000 1.146 52 D CA 0.985 54.976 54.000 -0.015 0.000 0.897 52 D CB 0.682 41.458 40.800 -0.041 0.000 1.197 52 D HN 0.912 nan 8.370 nan 0.000 0.432 53 T N -0.490 114.049 114.554 -0.026 0.000 2.797 53 T HA 0.549 4.906 4.350 0.012 0.000 0.279 53 T C -0.334 174.323 174.700 -0.071 0.000 0.991 53 T CA -0.980 61.099 62.100 -0.035 0.000 0.979 53 T CB 1.297 70.157 68.868 -0.014 0.000 0.943 53 T HN 0.151 nan 8.240 nan 0.000 0.444 54 S N 1.462 117.085 115.700 -0.128 0.000 2.605 54 S HA 0.425 4.902 4.470 0.012 0.000 0.308 54 S C 1.378 175.836 174.600 -0.237 0.000 1.113 54 S CA -0.224 57.821 58.200 -0.258 0.000 1.049 54 S CB 1.143 64.020 63.200 -0.538 0.000 1.001 54 S HN 0.938 nan 8.310 nan 0.000 0.480 55 S N 5.449 121.083 115.700 -0.109 0.000 2.368 55 S HA -0.097 4.381 4.470 0.012 0.000 0.225 55 S C 1.837 176.453 174.600 0.027 0.000 1.030 55 S CA 1.030 59.230 58.200 -0.001 0.000 0.999 55 S CB -0.642 62.617 63.200 0.098 0.000 0.844 55 S HN 0.962 nan 8.310 nan 0.000 0.459 56 W N -0.001 121.343 121.300 0.074 0.000 2.494 56 W HA 0.119 4.786 4.660 0.013 0.000 0.286 56 W C 2.080 178.658 176.519 0.097 0.000 1.218 56 W CA 0.411 57.802 57.345 0.077 0.000 1.313 56 W CB -1.106 28.399 29.460 0.075 0.000 1.105 56 W HN 0.337 nan 8.180 nan 0.000 0.561 57 Y N 2.342 122.068 120.300 -0.956 0.000 2.263 57 Y HA -0.063 4.494 4.550 0.012 0.000 0.292 57 Y C 2.872 178.593 175.900 -0.298 0.000 1.130 57 Y CA 2.867 60.535 58.100 -0.720 0.000 1.179 57 Y CB -0.312 37.427 38.460 -1.201 0.000 0.998 57 Y HN -0.124 nan 8.280 nan 0.000 0.532 58 R N -1.105 119.244 120.500 -0.251 0.000 2.383 58 R HA 0.274 4.622 4.340 0.012 0.000 0.205 58 R C 1.280 177.519 176.300 -0.101 0.000 0.875 58 R CA 1.054 57.050 56.100 -0.174 0.000 1.039 58 R CB 0.483 30.749 30.300 -0.056 0.000 1.267 58 R HN 0.263 nan 8.270 nan 0.000 0.635 59 G N 0.489 109.242 108.800 -0.079 0.000 2.159 59 G HA2 -0.262 3.705 3.960 0.012 0.000 0.256 59 G HA3 -0.262 3.705 3.960 0.012 0.000 0.256 59 G C -0.470 174.415 174.900 -0.025 0.000 0.977 59 G CA 0.493 45.574 45.100 -0.032 0.000 0.652 59 G HN 0.411 nan 8.290 nan 0.000 0.531 60 E N 0.254 120.435 120.200 -0.032 0.000 2.221 60 E HA 0.670 5.027 4.350 0.012 0.000 0.268 60 E C 0.387 176.978 176.600 -0.014 0.000 0.933 60 E CA -0.125 56.264 56.400 -0.020 0.000 0.809 60 E CB 1.724 31.414 29.700 -0.016 0.000 1.190 60 E HN 0.388 nan 8.360 nan 0.000 0.406 61 T N -1.906 112.644 114.554 -0.007 0.000 2.888 61 T HA 0.182 4.539 4.350 0.012 0.000 0.288 61 T C 0.884 175.587 174.700 0.005 0.000 1.063 61 T CA -0.713 61.387 62.100 -0.000 0.000 1.010 61 T CB 1.423 70.293 68.868 0.004 0.000 1.214 61 T HN 0.386 nan 8.240 nan 0.000 0.533 62 Q N 0.073 119.879 119.800 0.009 0.000 2.077 62 Q HA -0.176 4.172 4.340 0.012 0.000 0.206 62 Q C 1.499 177.506 176.000 0.012 0.000 0.989 62 Q CA 2.215 58.027 55.803 0.014 0.000 0.853 62 Q CB -0.279 28.468 28.738 0.015 0.000 0.907 62 Q HN 0.668 nan 8.270 nan 0.000 0.418 63 D N -0.175 120.231 120.400 0.010 0.000 2.117 63 D HA -0.123 4.524 4.640 0.012 0.000 0.198 63 D C 2.175 178.477 176.300 0.004 0.000 0.982 63 D CA 1.595 55.600 54.000 0.008 0.000 0.828 63 D CB -0.297 40.508 40.800 0.009 0.000 0.967 63 D HN 0.248 nan 8.370 nan 0.000 0.464 64 S N 0.288 115.986 115.700 -0.003 0.000 2.368 64 S HA -0.107 4.371 4.470 0.012 0.000 0.224 64 S C 2.244 176.829 174.600 -0.025 0.000 1.029 64 S CA 0.575 58.765 58.200 -0.017 0.000 0.988 64 S CB -0.656 62.530 63.200 -0.024 0.000 0.838 64 S HN 0.242 nan 8.310 nan 0.000 0.462 65 I N 1.827 122.391 120.570 -0.011 0.000 2.226 65 I HA -0.156 4.022 4.170 0.012 0.000 0.245 65 I C 2.836 178.954 176.117 0.002 0.000 1.100 65 I CA 1.550 62.848 61.300 -0.002 0.000 1.374 65 I CB -1.009 37.002 38.000 0.018 0.000 1.057 65 I HN 0.334 nan 8.210 nan 0.000 0.413 66 T N -0.321 114.239 114.554 0.011 0.000 2.684 66 T HA -0.219 4.138 4.350 0.012 0.000 0.267 66 T C 2.125 176.832 174.700 0.010 0.000 1.036 66 T CA 2.015 64.125 62.100 0.017 0.000 1.148 66 T CB -0.272 68.608 68.868 0.018 0.000 0.863 66 T HN 0.324 nan 8.240 nan 0.000 0.436 67 S N 0.423 116.129 115.700 0.010 0.000 2.355 67 S HA -0.105 4.373 4.470 0.012 0.000 0.222 67 S C 2.097 176.730 174.600 0.055 0.000 1.031 67 S CA 1.339 59.559 58.200 0.033 0.000 0.993 67 S CB -0.357 62.875 63.200 0.053 0.000 0.859 67 S HN 0.287 nan 8.310 nan 0.000 0.453 68 M N 1.330 120.904 119.600 -0.044 0.000 2.159 68 M HA 0.109 4.596 4.480 0.012 0.000 0.263 68 M C 1.624 177.688 176.300 -0.394 0.000 1.063 68 M CA 1.432 56.587 55.300 -0.242 0.000 1.110 68 M CB -0.552 31.790 32.600 -0.429 0.000 1.374 68 M HN 0.425 nan 8.290 nan 0.000 0.411 69 I N -1.527 118.949 120.570 -0.158 0.000 2.233 69 I HA -0.310 3.867 4.170 0.012 0.000 0.243 69 I C 2.081 178.230 176.117 0.054 0.000 1.093 69 I CA 0.960 62.272 61.300 0.020 0.000 1.380 69 I CB -0.398 37.670 38.000 0.114 0.000 1.067 69 I HN 0.306 nan 8.210 nan 0.000 0.413 70 C N 0.236 119.549 119.300 0.023 0.000 2.492 70 C HA -0.060 4.407 4.460 0.012 0.000 0.279 70 C C 2.251 177.213 174.990 -0.046 0.000 1.335 70 C CA 0.352 59.376 59.018 0.009 0.000 1.734 70 C CB -0.789 26.954 27.740 0.004 0.000 2.027 70 C HN 0.498 nan 8.230 nan 0.000 0.496 71 D N -0.418 119.931 120.400 -0.085 0.000 2.289 71 D HA 0.058 4.706 4.640 0.012 0.000 0.207 71 D C 1.378 177.322 176.300 -0.593 0.000 0.966 71 D CA 1.131 54.949 54.000 -0.303 0.000 0.868 71 D CB 0.079 40.680 40.800 -0.331 0.000 0.943 71 D HN 0.457 nan 8.370 nan 0.000 0.514 72 F N -1.064 118.811 119.950 -0.126 0.000 2.362 72 F HA 0.097 4.631 4.527 0.012 0.000 0.264 72 F C 1.815 177.645 175.800 0.050 0.000 0.905 72 F CA -0.368 57.569 58.000 -0.103 0.000 1.142 72 F CB -0.396 38.452 39.000 -0.253 0.000 1.250 72 F HN -0.260 nan 8.300 nan 0.000 0.771 73 F N 1.381 121.455 119.950 0.207 0.000 2.126 73 F HA -0.124 4.411 4.527 0.014 0.000 0.299 73 F C 2.534 178.370 175.800 0.060 0.000 1.096 73 F CA 0.842 58.905 58.000 0.105 0.000 1.255 73 F CB -1.717 37.327 39.000 0.072 0.000 0.997 73 F HN 0.005 nan 8.300 nan 0.000 0.479 74 A N 1.133 124.091 122.820 0.230 0.000 1.841 74 A HA -0.169 4.159 4.320 0.012 0.000 0.216 74 A C 0.111 177.743 177.584 0.080 0.000 1.199 74 A CA 2.197 54.308 52.037 0.125 0.000 0.621 74 A CB -2.215 16.831 19.000 0.076 0.000 0.835 74 A HN 0.291 nan 8.150 nan 0.000 0.445 75 P HA -0.084 nan 4.420 nan 0.000 0.220 75 P C 0.746 178.072 177.300 0.042 0.000 1.152 75 P CA 1.100 64.212 63.100 0.020 0.000 0.812 75 P CB 0.004 31.687 31.700 -0.029 0.000 0.792 76 K N -0.614 119.835 120.400 0.082 0.000 2.314 76 K HA 0.133 4.460 4.320 0.012 0.000 0.198 76 K C 1.813 178.472 176.600 0.097 0.000 1.045 76 K CA 0.608 56.953 56.287 0.098 0.000 0.988 76 K CB -0.026 32.562 32.500 0.147 0.000 0.783 76 K HN 0.150 nan 8.250 nan 0.000 0.484 77 V N -0.178 119.803 119.914 0.111 0.000 3.251 77 V HA 0.071 4.198 4.120 0.012 0.000 0.239 77 V C 1.910 178.026 176.094 0.037 0.000 1.332 77 V CA 0.164 62.502 62.300 0.064 0.000 1.224 77 V CB 0.121 31.969 31.823 0.042 0.000 1.004 77 V HN -0.029 nan 8.190 nan 0.000 0.464 78 L N -0.053 121.205 121.223 0.058 0.000 2.071 78 L HA 0.182 4.529 4.340 0.012 0.000 0.201 78 L C 0.809 177.699 176.870 0.033 0.000 1.076 78 L CA 0.734 55.597 54.840 0.039 0.000 0.755 78 L CB -0.212 41.885 42.059 0.062 0.000 0.915 78 L HN 0.170 nan 8.230 nan 0.000 0.445 79 L N 1.288 122.535 121.223 0.041 0.000 2.584 79 L HA 0.012 4.359 4.340 0.012 0.000 0.272 79 L C 1.250 178.132 176.870 0.021 0.000 1.195 79 L CA 0.797 55.655 54.840 0.030 0.000 0.920 79 L CB -0.123 41.952 42.059 0.027 0.000 1.173 79 L HN 0.530 nan 8.230 nan 0.000 0.489 80 G N 2.168 110.978 108.800 0.017 0.000 2.176 80 G HA2 -0.281 3.686 3.960 0.012 0.000 0.253 80 G HA3 -0.281 3.686 3.960 0.012 0.000 0.253 80 G C 0.132 175.038 174.900 0.009 0.000 0.979 80 G CA 0.288 45.395 45.100 0.012 0.000 0.641 80 G HN 0.612 nan 8.290 nan 0.000 0.530 81 E N 0.939 121.143 120.200 0.007 0.000 2.283 81 E HA 0.510 4.867 4.350 0.012 0.000 0.267 81 E C -0.281 176.315 176.600 -0.007 0.000 1.045 81 E CA -0.781 55.619 56.400 0.000 0.000 0.884 81 E CB 0.786 30.483 29.700 -0.004 0.000 1.106 81 E HN 0.090 nan 8.360 nan 0.000 0.408 82 D N 3.864 124.258 120.400 -0.010 0.000 2.325 82 D HA 0.086 4.733 4.640 0.012 0.000 0.251 82 D C -1.663 174.615 176.300 -0.037 0.000 1.196 82 D CA -1.993 51.998 54.000 -0.015 0.000 0.866 82 D CB 1.278 42.076 40.800 -0.004 0.000 1.101 82 D HN 0.270 nan 8.370 nan 0.000 0.476 83 P HA -0.127 nan 4.420 nan 0.000 0.225 83 P C 1.025 178.248 177.300 -0.127 0.000 1.148 83 P CA 0.924 63.970 63.100 -0.090 0.000 0.779 83 P CB -0.046 31.595 31.700 -0.099 0.000 0.780 84 T N -2.866 111.622 114.554 -0.109 0.000 3.035 84 T HA -0.003 4.354 4.350 0.012 0.000 0.268 84 T C 1.156 175.819 174.700 -0.061 0.000 1.109 84 T CA 0.455 62.493 62.100 -0.105 0.000 1.119 84 T CB -0.672 68.196 68.868 0.001 0.000 0.900 84 T HN 0.143 nan 8.240 nan 0.000 0.503 85 K N 1.360 121.729 120.400 -0.051 0.000 2.751 85 K HA 0.361 4.688 4.320 0.012 0.000 0.252 85 K C 0.751 177.314 176.600 -0.061 0.000 1.277 85 K CA -0.256 56.008 56.287 -0.038 0.000 1.226 85 K CB -0.215 32.272 32.500 -0.023 0.000 1.658 85 K HN 0.401 nan 8.250 nan 0.000 0.303 86 I N 0.713 121.231 120.570 -0.088 0.000 2.179 86 I HA -0.281 3.896 4.170 0.012 0.000 0.242 86 I C 2.218 178.300 176.117 -0.057 0.000 1.088 86 I CA 1.195 62.430 61.300 -0.109 0.000 1.357 86 I CB -0.041 37.839 38.000 -0.201 0.000 1.051 86 I HN 0.462 nan 8.210 nan 0.000 0.409 87 E N 1.071 121.253 120.200 -0.029 0.000 2.070 87 E HA -0.303 4.055 4.350 0.012 0.000 0.197 87 E C 2.107 178.696 176.600 -0.019 0.000 1.004 87 E CA 1.469 57.864 56.400 -0.008 0.000 0.805 87 E CB -0.267 29.436 29.700 0.005 0.000 0.744 87 E HN 0.436 nan 8.360 nan 0.000 0.451 88 K N 0.764 121.150 120.400 -0.023 0.000 2.009 88 K HA -0.147 4.180 4.320 0.012 0.000 0.210 88 K C 2.318 178.893 176.600 -0.041 0.000 1.049 88 K CA 1.262 57.534 56.287 -0.024 0.000 0.929 88 K CB -0.204 32.285 32.500 -0.019 0.000 0.714 88 K HN 0.029 nan 8.250 nan 0.000 0.440 89 I N 0.835 121.370 120.570 -0.058 0.000 2.179 89 I HA -0.275 3.902 4.170 0.012 0.000 0.242 89 I C 2.289 178.333 176.117 -0.123 0.000 1.088 89 I CA 0.971 62.217 61.300 -0.089 0.000 1.357 89 I CB -0.208 37.732 38.000 -0.100 0.000 1.051 89 I HN 0.023 nan 8.210 nan 0.000 0.409 90 V N 1.103 120.956 119.914 -0.100 0.000 2.332 90 V HA -0.245 3.883 4.120 0.012 0.000 0.248 90 V C 2.565 178.610 176.094 -0.083 0.000 1.055 90 V CA 2.235 64.474 62.300 -0.102 0.000 1.038 90 V CB -1.413 30.383 31.823 -0.046 0.000 0.651 90 V HN 0.597 nan 8.190 nan 0.000 0.450 91 G N -0.317 108.452 108.800 -0.050 0.000 2.418 91 G HA2 -0.214 3.753 3.960 0.012 0.000 0.217 91 G HA3 -0.214 3.753 3.960 0.012 0.000 0.217 91 G C 1.736 176.615 174.900 -0.035 0.000 1.158 91 G CA 0.570 45.652 45.100 -0.030 0.000 0.771 91 G HN 0.434 nan 8.290 nan 0.000 0.545 92 R N -0.447 120.026 120.500 -0.046 0.000 2.096 92 R HA 0.090 4.438 4.340 0.012 0.000 0.235 92 R C 2.716 178.991 176.300 -0.042 0.000 1.127 92 R CA 1.174 57.257 56.100 -0.030 0.000 0.968 92 R CB -0.350 29.936 30.300 -0.023 0.000 0.861 92 R HN 0.354 nan 8.270 nan 0.000 0.440 93 M N 0.492 120.000 119.600 -0.152 0.000 2.117 93 M HA -0.159 4.328 4.480 0.012 0.000 0.262 93 M C 1.270 177.541 176.300 -0.049 0.000 1.065 93 M CA 1.449 56.589 55.300 -0.267 0.000 1.114 93 M CB -0.236 31.931 32.600 -0.723 0.000 1.361 93 M HN 0.011 nan 8.290 nan 0.000 0.408 94 D N 0.471 120.842 120.400 -0.049 0.000 2.178 94 D HA -0.090 4.557 4.640 0.012 0.000 0.202 94 D C 1.862 178.177 176.300 0.025 0.000 0.974 94 D CA 1.076 55.079 54.000 0.004 0.000 0.841 94 D CB -0.033 40.766 40.800 -0.000 0.000 0.953 94 D HN 0.236 nan 8.370 nan 0.000 0.478 95 I N 0.357 120.940 120.570 0.021 0.000 2.353 95 I HA -0.124 4.053 4.170 0.012 0.000 0.248 95 I C 2.284 178.428 176.117 0.046 0.000 1.119 95 I CA 0.496 61.812 61.300 0.028 0.000 1.417 95 I CB -0.823 37.191 38.000 0.023 0.000 1.078 95 I HN 0.046 nan 8.210 nan 0.000 0.421 96 L N -0.010 121.259 121.223 0.078 0.000 2.109 96 L HA 0.018 4.365 4.340 0.012 0.000 0.207 96 L C 0.546 177.465 176.870 0.082 0.000 1.086 96 L CA 1.503 56.411 54.840 0.113 0.000 0.760 96 L CB -0.213 41.971 42.059 0.209 0.000 0.910 96 L HN 0.085 nan 8.230 nan 0.000 0.437 97 T N 0.715 115.335 114.554 0.110 0.000 2.886 97 T HA 0.352 4.709 4.350 0.012 0.000 0.292 97 T C -0.660 174.062 174.700 0.036 0.000 1.012 97 T CA -0.585 61.544 62.100 0.047 0.000 0.982 97 T CB 2.235 71.179 68.868 0.127 0.000 1.018 97 T HN 0.091 nan 8.240 nan 0.000 0.451 98 R N 2.437 122.929 120.500 -0.012 0.000 2.410 98 R HA 0.323 4.670 4.340 0.012 0.000 0.288 98 R C -0.196 176.105 176.300 0.003 0.000 1.051 98 R CA 0.006 56.106 56.100 -0.000 0.000 1.021 98 R CB 0.314 30.605 30.300 -0.016 0.000 1.032 98 R HN 0.812 nan 8.270 nan 0.000 0.481 99 D N 1.871 122.284 120.400 0.022 0.000 3.393 99 D HA -0.333 4.314 4.640 0.012 0.000 0.178 99 D C -0.305 176.011 176.300 0.027 0.000 1.201 99 D CA 1.525 55.537 54.000 0.019 0.000 1.086 99 D CB -0.504 40.297 40.800 0.001 0.000 0.568 99 D HN 0.940 nan 8.370 nan 0.000 0.637 100 N N 0.630 119.335 118.700 0.009 0.000 2.735 100 N HA -0.217 4.531 4.740 0.012 0.000 0.248 100 N C 0.409 175.948 175.510 0.048 0.000 1.083 100 N CA 0.922 53.984 53.050 0.021 0.000 0.703 100 N CB -1.348 37.154 38.487 0.025 0.000 1.005 100 N HN 0.349 nan 8.380 nan 0.000 0.550 101 N N 0.947 119.659 118.700 0.021 0.000 2.149 101 N HA -0.191 4.557 4.740 0.012 0.000 0.188 101 N C 1.825 177.326 175.510 -0.015 0.000 1.019 101 N CA 1.480 54.534 53.050 0.007 0.000 0.857 101 N CB -0.121 38.366 38.487 0.000 0.000 0.997 101 N HN 0.589 nan 8.380 nan 0.000 0.426 102 Q N 0.037 119.833 119.800 -0.006 0.000 2.083 102 Q HA 0.046 4.393 4.340 0.012 0.000 0.198 102 Q C 1.912 177.899 176.000 -0.022 0.000 0.969 102 Q CA 1.273 57.069 55.803 -0.012 0.000 0.838 102 Q CB -0.081 28.665 28.738 0.013 0.000 0.900 102 Q HN 0.394 nan 8.270 nan 0.000 0.436 103 A N 1.171 124.008 122.820 0.029 0.000 1.877 103 A HA -0.207 4.120 4.320 0.012 0.000 0.216 103 A C 1.952 179.603 177.584 0.111 0.000 1.186 103 A CA 1.694 53.782 52.037 0.086 0.000 0.620 103 A CB -0.379 18.692 19.000 0.119 0.000 0.822 103 A HN 0.335 nan 8.150 nan 0.000 0.443 104 K N -0.255 120.207 120.400 0.104 0.000 2.057 104 K HA -0.063 4.265 4.320 0.012 0.000 0.207 104 K C 2.329 178.802 176.600 -0.212 0.000 1.049 104 K CA 1.133 57.396 56.287 -0.040 0.000 0.931 104 K CB -0.361 32.106 32.500 -0.055 0.000 0.714 104 K HN 0.438 nan 8.250 nan 0.000 0.440 105 A N 1.134 123.778 122.820 -0.294 0.000 1.883 105 A HA -0.191 4.136 4.320 0.012 0.000 0.217 105 A C 2.258 179.159 177.584 -1.139 0.000 1.186 105 A CA 2.216 53.831 52.037 -0.703 0.000 0.624 105 A CB -1.148 17.493 19.000 -0.599 0.000 0.822 105 A HN 0.280 nan 8.150 nan 0.000 0.444 106 T N -0.171 114.029 114.554 -0.591 0.000 2.665 106 T HA -0.170 4.188 4.350 0.012 0.000 0.268 106 T C 1.875 176.479 174.700 -0.161 0.000 1.035 106 T CA 1.773 63.704 62.100 -0.282 0.000 1.151 106 T CB -0.593 68.257 68.868 -0.029 0.000 0.862 106 T HN 0.169 nan 8.240 nan 0.000 0.438 107 V N 2.173 122.013 119.914 -0.123 0.000 2.287 107 V HA -0.207 3.920 4.120 0.012 0.000 0.248 107 V C 2.544 178.597 176.094 -0.067 0.000 1.053 107 V CA 1.980 64.245 62.300 -0.059 0.000 1.027 107 V CB -0.636 31.140 31.823 -0.077 0.000 0.646 107 V HN 0.595 nan 8.190 nan 0.000 0.447 108 D N -0.126 120.185 120.400 -0.149 0.000 2.104 108 D HA -0.222 4.425 4.640 0.012 0.000 0.194 108 D C 2.083 178.536 176.300 0.256 0.000 0.994 108 D CA 1.667 55.669 54.000 0.002 0.000 0.830 108 D CB -0.080 40.677 40.800 -0.071 0.000 0.959 108 D HN 0.375 nan 8.370 nan 0.000 0.452 109 F N 1.640 121.645 119.950 0.092 0.000 2.095 109 F HA -0.067 4.466 4.527 0.010 0.000 0.298 109 F C 2.802 178.641 175.800 0.064 0.000 1.104 109 F CA 0.775 58.814 58.000 0.064 0.000 1.232 109 F CB -1.523 37.496 39.000 0.031 0.000 0.987 109 F HN 0.012 nan 8.300 nan 0.000 0.475 110 A N 0.284 123.241 122.820 0.229 0.000 1.933 110 A HA -0.128 4.200 4.320 0.012 0.000 0.218 110 A C 2.381 179.996 177.584 0.052 0.000 1.175 110 A CA 1.393 53.494 52.037 0.107 0.000 0.628 110 A CB -1.131 17.906 19.000 0.063 0.000 0.814 110 A HN 0.384 nan 8.150 nan 0.000 0.444 111 L N -1.685 119.564 121.223 0.045 0.000 2.017 111 L HA -0.225 4.122 4.340 0.012 0.000 0.208 111 L C 2.610 179.424 176.870 -0.092 0.000 1.073 111 L CA 1.830 56.640 54.840 -0.050 0.000 0.745 111 L CB -0.752 41.251 42.059 -0.093 0.000 0.894 111 L HN 0.476 nan 8.230 nan 0.000 0.432 112 H N -1.109 117.943 119.070 -0.030 0.000 2.387 112 H HA -0.202 4.359 4.556 0.010 0.000 0.299 112 H C 1.933 177.193 175.328 -0.114 0.000 1.090 112 H CA 1.794 57.803 56.048 -0.065 0.000 1.332 112 H CB -0.107 29.642 29.762 -0.021 0.000 1.386 112 H HN 0.326 nan 8.280 nan 0.000 0.516 113 D N -0.091 120.333 120.400 0.040 0.000 2.097 113 D HA -0.140 4.507 4.640 0.012 0.000 0.195 113 D C 2.095 178.344 176.300 -0.084 0.000 0.989 113 D CA 0.613 54.591 54.000 -0.036 0.000 0.827 113 D CB -0.142 40.654 40.800 -0.007 0.000 0.966 113 D HN 0.201 nan 8.370 nan 0.000 0.456 114 L N -0.049 121.119 121.223 -0.092 0.000 2.056 114 L HA -0.059 4.288 4.340 0.012 0.000 0.207 114 L C 2.256 178.996 176.870 -0.218 0.000 1.078 114 L CA 1.302 56.064 54.840 -0.130 0.000 0.749 114 L CB -0.578 41.413 42.059 -0.113 0.000 0.901 114 L HN 0.036 nan 8.230 nan 0.000 0.433 115 V N -0.071 119.669 119.914 -0.291 0.000 2.358 115 V HA -0.177 3.951 4.120 0.012 0.000 0.246 115 V C 2.604 178.373 176.094 -0.542 0.000 1.047 115 V CA 1.680 63.655 62.300 -0.541 0.000 1.035 115 V CB -1.546 29.965 31.823 -0.520 0.000 0.658 115 V HN 0.613 nan 8.190 nan 0.000 0.452 116 G N -0.259 108.376 108.800 -0.274 0.000 2.418 116 G HA2 -0.244 3.724 3.960 0.012 0.000 0.217 116 G HA3 -0.244 3.724 3.960 0.012 0.000 0.217 116 G C 1.674 176.507 174.900 -0.112 0.000 1.158 116 G CA 0.834 45.838 45.100 -0.160 0.000 0.771 116 G HN 0.471 nan 8.290 nan 0.000 0.545 117 K N -0.192 120.135 120.400 -0.121 0.000 2.057 117 K HA -0.039 4.288 4.320 0.012 0.000 0.206 117 K C 2.572 179.141 176.600 -0.053 0.000 1.050 117 K CA 1.042 57.286 56.287 -0.071 0.000 0.935 117 K CB -0.081 32.378 32.500 -0.068 0.000 0.715 117 K HN 0.099 nan 8.250 nan 0.000 0.439 118 R N 0.564 120.990 120.500 -0.124 0.000 2.096 118 R HA -0.088 4.259 4.340 0.012 0.000 0.235 118 R C 1.454 177.841 176.300 0.146 0.000 1.127 118 R CA 1.523 57.581 56.100 -0.069 0.000 0.968 118 R CB -0.240 29.926 30.300 -0.224 0.000 0.861 118 R HN 0.082 nan 8.270 nan 0.000 0.440 119 F N -0.457 119.476 119.950 -0.029 0.000 2.776 119 F HA 0.392 4.928 4.527 0.015 0.000 0.300 119 F C 1.458 177.242 175.800 -0.027 0.000 1.116 119 F CA 0.180 58.164 58.000 -0.026 0.000 1.375 119 F CB -0.391 38.592 39.000 -0.029 0.000 1.109 119 F HN 0.303 nan 8.300 nan 0.000 0.585 120 G N 1.279 110.161 108.800 0.137 0.000 2.221 120 G HA2 -0.126 3.842 3.960 0.012 0.000 0.265 120 G HA3 -0.126 3.842 3.960 0.012 0.000 0.265 120 G C -0.081 174.844 174.900 0.042 0.000 1.041 120 G CA 0.357 45.496 45.100 0.065 0.000 0.807 120 G HN 0.576 nan 8.290 nan 0.000 0.502 121 V N -4.115 115.818 119.914 0.032 0.000 2.962 121 V HA 0.927 5.054 4.120 0.012 0.000 0.313 121 V C -2.571 173.444 176.094 -0.131 0.000 1.099 121 V CA -3.065 59.219 62.300 -0.027 0.000 0.971 121 V CB 2.406 34.242 31.823 0.021 0.000 1.028 121 V HN 0.018 nan 8.190 nan 0.000 0.430 122 P HA 0.267 nan 4.420 nan 0.000 0.271 122 P C 1.054 178.054 177.300 -0.500 0.000 1.218 122 P CA -0.062 62.764 63.100 -0.455 0.000 0.780 122 P CB 1.080 32.231 31.700 -0.915 0.000 0.901 123 V N 2.213 121.751 119.914 -0.627 0.000 2.453 123 V HA -0.287 3.840 4.120 0.012 0.000 0.252 123 V C 1.942 177.944 176.094 -0.154 0.000 1.068 123 V CA 2.122 64.142 62.300 -0.467 0.000 1.070 123 V CB -1.728 29.662 31.823 -0.723 0.000 0.664 123 V HN 0.633 nan 8.190 nan 0.000 0.461 124 Y N 0.340 120.727 120.300 0.145 0.000 2.384 124 Y HA -0.163 4.391 4.550 0.008 0.000 0.289 124 Y C 2.262 178.233 175.900 0.119 0.000 1.152 124 Y CA 0.919 59.142 58.100 0.204 0.000 1.258 124 Y CB -1.067 37.548 38.460 0.259 0.000 0.979 124 Y HN 0.206 nan 8.280 nan 0.000 0.549 125 Q N 0.811 120.707 119.800 0.160 0.000 2.230 125 Q HA 0.026 4.374 4.340 0.012 0.000 0.202 125 Q C 2.169 178.254 176.000 0.141 0.000 0.963 125 Q CA 1.126 57.035 55.803 0.176 0.000 0.866 125 Q CB -0.183 28.590 28.738 0.059 0.000 0.931 125 Q HN 0.631 nan 8.270 nan 0.000 0.452 126 L N -0.234 121.060 121.223 0.118 0.000 2.418 126 L HA 0.023 4.370 4.340 0.012 0.000 0.218 126 L C 1.591 178.559 176.870 0.164 0.000 1.125 126 L CA 0.299 55.227 54.840 0.146 0.000 0.835 126 L CB -0.049 42.103 42.059 0.155 0.000 0.953 126 L HN 0.088 nan 8.230 nan 0.000 0.454 127 L N -0.269 121.054 121.223 0.166 0.000 2.685 127 L HA 0.304 4.651 4.340 0.012 0.000 0.233 127 L C 1.116 178.073 176.870 0.146 0.000 1.173 127 L CA 0.355 55.288 54.840 0.156 0.000 0.961 127 L CB 0.086 42.232 42.059 0.145 0.000 1.217 127 L HN 0.392 nan 8.230 nan 0.000 0.478 128 G N -0.691 108.194 108.800 0.143 0.000 2.168 128 G HA2 -0.002 3.965 3.960 0.012 0.000 0.197 128 G HA3 -0.002 3.965 3.960 0.012 0.000 0.197 128 G C 0.511 175.483 174.900 0.120 0.000 0.997 128 G CA -0.248 44.923 45.100 0.119 0.000 0.658 128 G HN 0.784 nan 8.290 nan 0.000 0.513 129 G N -0.719 108.183 108.800 0.170 0.000 2.699 129 G HA2 0.194 4.161 3.960 0.012 0.000 0.686 129 G HA3 0.194 4.161 3.960 0.012 0.000 0.686 129 G C -0.247 174.708 174.900 0.093 0.000 1.301 129 G CA 0.285 45.487 45.100 0.170 0.000 0.816 129 G HN 1.159 nan 8.290 nan 0.000 0.595 130 K N 0.777 121.159 120.400 -0.030 0.000 2.167 130 K HA 0.378 4.705 4.320 0.012 0.000 0.275 130 K C 1.647 178.160 176.600 -0.146 0.000 1.103 130 K CA 0.463 56.586 56.287 -0.274 0.000 0.963 130 K CB -0.378 31.783 32.500 -0.565 0.000 1.243 130 K HN 0.492 nan 8.250 nan 0.000 0.407 131 T N 3.793 118.290 114.554 -0.094 0.000 2.777 131 T HA -0.060 4.297 4.350 0.012 0.000 0.266 131 T C 0.931 175.571 174.700 -0.099 0.000 1.040 131 T CA 1.093 63.152 62.100 -0.069 0.000 1.141 131 T CB -0.239 68.605 68.868 -0.041 0.000 0.868 131 T HN 0.704 nan 8.240 nan 0.000 0.444 132 I N -1.541 118.950 120.570 -0.131 0.000 2.689 132 I HA 0.523 4.700 4.170 0.012 0.000 0.299 132 I C 0.362 176.371 176.117 -0.180 0.000 1.059 132 I CA -1.002 60.214 61.300 -0.141 0.000 1.055 132 I CB 2.398 40.316 38.000 -0.135 0.000 1.243 132 I HN -0.181 nan 8.210 nan 0.000 0.425 133 E N 2.965 123.065 120.200 -0.166 0.000 2.216 133 E HA 0.013 4.371 4.350 0.012 0.000 0.192 133 E C 0.028 176.501 176.600 -0.213 0.000 0.988 133 E CA 0.634 56.937 56.400 -0.161 0.000 0.834 133 E CB 0.199 29.840 29.700 -0.099 0.000 0.772 133 E HN 0.629 nan 8.360 nan 0.000 0.479 134 R N -0.030 120.293 120.500 -0.294 0.000 2.764 134 R HA 0.564 4.912 4.340 0.012 0.000 0.270 134 R C -1.332 174.816 176.300 -0.253 0.000 1.014 134 R CA -0.790 55.018 56.100 -0.487 0.000 0.904 134 R CB 0.948 30.679 30.300 -0.949 0.000 1.236 134 R HN -0.151 nan 8.270 nan 0.000 0.466 135 I N 2.006 122.445 120.570 -0.220 0.000 2.410 135 I HA 0.364 4.541 4.170 0.012 0.000 0.286 135 I C -2.244 173.779 176.117 -0.157 0.000 1.009 135 I CA -2.627 58.594 61.300 -0.131 0.000 1.111 135 I CB 2.338 40.251 38.000 -0.145 0.000 1.262 135 I HN 0.400 nan 8.210 nan 0.000 0.443 136 P HA 0.230 nan 4.420 nan 0.000 0.271 136 P C -1.000 176.027 177.300 -0.455 0.000 1.220 136 P CA 0.051 62.623 63.100 -0.880 0.000 0.768 136 P CB 1.079 32.097 31.700 -1.136 0.000 0.848 137 L N 2.238 123.276 121.223 -0.308 0.000 2.319 137 L HA 0.811 5.158 4.340 0.012 0.000 0.267 137 L C 0.967 177.793 176.870 -0.074 0.000 1.011 137 L CA -0.742 54.059 54.840 -0.064 0.000 0.818 137 L CB 2.197 44.326 42.059 0.116 0.000 1.316 137 L HN 0.419 nan 8.230 nan 0.000 0.432 138 G N 0.726 109.205 108.800 -0.535 0.000 2.630 138 G HA2 0.762 4.730 3.960 0.012 0.000 0.296 138 G HA3 0.762 4.730 3.960 0.012 0.000 0.296 138 G C -1.862 172.573 174.900 -0.775 0.000 1.285 138 G CA -0.401 43.782 45.100 -1.529 0.000 0.958 138 G HN 0.229 nan 8.290 nan 0.000 0.479 139 L N -0.448 120.413 121.223 -0.604 0.000 2.393 139 L HA 0.619 4.966 4.340 0.012 0.000 0.260 139 L C -0.291 176.503 176.870 -0.128 0.000 1.002 139 L CA -0.784 53.864 54.840 -0.319 0.000 0.818 139 L CB 2.463 44.164 42.059 -0.597 0.000 1.369 139 L HN 0.347 nan 8.230 nan 0.000 0.412 140 V N 3.614 123.519 119.914 -0.015 0.000 2.439 140 V HA 0.455 4.583 4.120 0.012 0.000 0.282 140 V C 0.186 176.246 176.094 -0.056 0.000 1.039 140 V CA -0.695 61.573 62.300 -0.053 0.000 0.913 140 V CB 1.342 33.120 31.823 -0.074 0.000 0.983 140 V HN 0.496 nan 8.190 nan 0.000 0.460 141 L N 3.319 124.484 121.223 -0.097 0.000 2.421 141 L HA 0.650 4.997 4.340 0.012 0.000 0.263 141 L C 1.054 177.876 176.870 -0.080 0.000 1.122 141 L CA -0.278 54.510 54.840 -0.087 0.000 0.804 141 L CB 0.693 42.695 42.059 -0.096 0.000 1.150 141 L HN 0.759 nan 8.230 nan 0.000 0.457 142 G N 0.066 108.827 108.800 -0.065 0.000 2.504 142 G HA2 0.526 4.494 3.960 0.012 0.000 0.288 142 G HA3 0.526 4.494 3.960 0.012 0.000 0.288 142 G C -0.223 174.640 174.900 -0.060 0.000 1.182 142 G CA -0.327 44.736 45.100 -0.063 0.000 0.894 142 G HN 0.802 nan 8.290 nan 0.000 0.521 143 A N -0.839 121.948 122.820 -0.056 0.000 2.406 143 A HA 0.753 5.080 4.320 0.012 0.000 0.243 143 A C 0.919 178.477 177.584 -0.043 0.000 1.082 143 A CA 0.816 52.822 52.037 -0.050 0.000 0.786 143 A CB 0.214 19.186 19.000 -0.046 0.000 1.029 143 A HN 2.295 nan 8.150 nan 0.000 0.495 144 G N -0.301 108.475 108.800 -0.041 0.000 2.324 144 G HA2 0.421 4.388 3.960 0.012 0.000 0.293 144 G HA3 0.421 4.388 3.960 0.012 0.000 0.293 144 G C -1.347 173.532 174.900 -0.035 0.000 1.297 144 G CA -0.757 44.322 45.100 -0.036 0.000 0.853 144 G HN 0.769 nan 8.290 nan 0.000 0.535 145 E N 0.484 120.665 120.200 -0.031 0.000 2.392 145 E HA 0.412 4.769 4.350 0.012 0.000 0.264 145 E C -1.317 175.262 176.600 -0.036 0.000 1.024 145 E CA -1.674 54.708 56.400 -0.030 0.000 0.903 145 E CB 1.211 30.896 29.700 -0.025 0.000 0.963 145 E HN 0.095 nan 8.360 nan 0.000 0.432 146 P HA -0.242 nan 4.420 nan 0.000 0.218 146 P C 0.328 177.601 177.300 -0.044 0.000 1.154 146 P CA 1.694 64.765 63.100 -0.047 0.000 0.872 146 P CB 0.227 31.897 31.700 -0.049 0.000 0.790 147 E N -0.737 119.441 120.200 -0.036 0.000 2.077 147 E HA -0.153 4.205 4.350 0.012 0.000 0.193 147 E C 2.122 178.703 176.600 -0.032 0.000 0.989 147 E CA 1.248 57.629 56.400 -0.031 0.000 0.800 147 E CB -0.604 29.081 29.700 -0.024 0.000 0.746 147 E HN 0.197 nan 8.360 nan 0.000 0.452 148 A N 1.097 123.898 122.820 -0.032 0.000 1.930 148 A HA -0.116 4.211 4.320 0.012 0.000 0.217 148 A C 2.515 180.074 177.584 -0.040 0.000 1.175 148 A CA 1.023 53.040 52.037 -0.033 0.000 0.627 148 A CB -0.547 18.435 19.000 -0.031 0.000 0.815 148 A HN 0.110 nan 8.150 nan 0.000 0.443 149 V N -0.116 119.771 119.914 -0.046 0.000 2.427 149 V HA -0.223 3.904 4.120 0.012 0.000 0.248 149 V C 3.015 179.076 176.094 -0.055 0.000 1.051 149 V CA 1.806 64.074 62.300 -0.054 0.000 1.048 149 V CB -1.216 30.571 31.823 -0.060 0.000 0.666 149 V HN 0.596 nan 8.190 nan 0.000 0.456 150 A N -0.420 122.370 122.820 -0.050 0.000 1.933 150 A HA -0.240 4.087 4.320 0.012 0.000 0.218 150 A C 2.192 179.753 177.584 -0.039 0.000 1.175 150 A CA 1.879 53.889 52.037 -0.045 0.000 0.628 150 A CB -0.423 18.552 19.000 -0.041 0.000 0.814 150 A HN 0.605 nan 8.150 nan 0.000 0.444 151 E N -0.790 119.389 120.200 -0.036 0.000 2.106 151 E HA -0.187 4.170 4.350 0.012 0.000 0.192 151 E C 2.038 178.615 176.600 -0.038 0.000 0.984 151 E CA 1.169 57.550 56.400 -0.032 0.000 0.806 151 E CB -0.075 29.608 29.700 -0.028 0.000 0.750 151 E HN 0.824 nan 8.360 nan 0.000 0.458 152 E N 0.517 120.688 120.200 -0.048 0.000 2.106 152 E HA -0.185 4.172 4.350 0.012 0.000 0.192 152 E C 1.936 178.493 176.600 -0.072 0.000 0.984 152 E CA 0.943 57.306 56.400 -0.062 0.000 0.806 152 E CB -0.036 29.623 29.700 -0.070 0.000 0.750 152 E HN 0.225 nan 8.360 nan 0.000 0.458 153 A N 1.165 123.946 122.820 -0.065 0.000 1.883 153 A HA -0.165 4.163 4.320 0.012 0.000 0.217 153 A C 2.211 179.769 177.584 -0.044 0.000 1.186 153 A CA 1.362 53.362 52.037 -0.062 0.000 0.624 153 A CB -0.744 18.225 19.000 -0.051 0.000 0.822 153 A HN 0.343 nan 8.150 nan 0.000 0.444 154 L N -0.871 120.333 121.223 -0.032 0.000 2.083 154 L HA -0.191 4.157 4.340 0.012 0.000 0.209 154 L C 3.076 179.938 176.870 -0.014 0.000 1.083 154 L CA 0.990 55.819 54.840 -0.018 0.000 0.752 154 L CB -0.553 41.498 42.059 -0.014 0.000 0.899 154 L HN 0.453 nan 8.230 nan 0.000 0.433 155 A N -0.377 122.428 122.820 -0.025 0.000 1.933 155 A HA -0.130 4.197 4.320 0.012 0.000 0.218 155 A C 2.345 179.925 177.584 -0.008 0.000 1.175 155 A CA 1.596 53.622 52.037 -0.018 0.000 0.628 155 A CB -0.719 18.262 19.000 -0.032 0.000 0.814 155 A HN 0.182 nan 8.150 nan 0.000 0.444 156 V N 0.068 119.953 119.914 -0.048 0.000 2.295 156 V HA -0.245 3.882 4.120 0.012 0.000 0.246 156 V C 2.567 178.711 176.094 0.084 0.000 1.049 156 V CA 1.973 64.231 62.300 -0.069 0.000 1.024 156 V CB -0.707 30.987 31.823 -0.214 0.000 0.648 156 V HN 0.571 nan 8.190 nan 0.000 0.447 157 L N -0.429 120.813 121.223 0.032 0.000 2.093 157 L HA -0.164 4.183 4.340 0.012 0.000 0.208 157 L C 2.706 179.596 176.870 0.033 0.000 1.085 157 L CA 1.688 56.550 54.840 0.035 0.000 0.755 157 L CB -0.615 41.451 42.059 0.011 0.000 0.904 157 L HN 0.254 nan 8.230 nan 0.000 0.435 158 R N 0.389 120.907 120.500 0.031 0.000 2.127 158 R HA -0.241 4.107 4.340 0.012 0.000 0.238 158 R C 2.063 178.385 176.300 0.037 0.000 1.134 158 R CA 1.639 57.753 56.100 0.024 0.000 0.975 158 R CB -0.003 30.309 30.300 0.019 0.000 0.865 158 R HN 0.179 nan 8.270 nan 0.000 0.447 159 E N -1.151 119.103 120.200 0.089 0.000 2.358 159 E HA -0.009 4.348 4.350 0.012 0.000 0.195 159 E C 0.816 177.413 176.600 -0.004 0.000 1.010 159 E CA 1.103 57.568 56.400 0.107 0.000 0.856 159 E CB 0.340 30.211 29.700 0.285 0.000 0.795 159 E HN 0.562 nan 8.360 nan 0.000 0.504 160 G N -1.284 107.493 108.800 -0.037 0.000 2.192 160 G HA2 -0.227 3.740 3.960 0.012 0.000 0.193 160 G HA3 -0.227 3.740 3.960 0.012 0.000 0.193 160 G C 0.055 174.698 174.900 -0.428 0.000 0.999 160 G CA -0.170 44.806 45.100 -0.208 0.000 0.659 160 G HN 0.151 nan 8.290 nan 0.000 0.503 161 F N 1.600 121.394 119.950 -0.260 0.000 2.553 161 F HA 0.329 4.863 4.527 0.012 0.000 0.356 161 F C 1.953 177.516 175.800 -0.394 0.000 1.142 161 F CA 0.650 58.467 58.000 -0.305 0.000 1.322 161 F CB 0.460 39.322 39.000 -0.231 0.000 1.126 161 F HN 0.114 nan 8.300 nan 0.000 0.599 162 H N 2.177 121.198 119.070 -0.082 0.000 2.551 162 H HA 0.101 4.665 4.556 0.013 0.000 0.266 162 H C -0.369 175.056 175.328 0.162 0.000 0.964 162 H CA 0.669 56.714 56.048 -0.005 0.000 1.180 162 H CB 0.101 29.850 29.762 -0.021 0.000 1.408 162 H HN 0.464 nan 8.280 nan 0.000 0.563 163 F N -1.729 118.336 119.950 0.191 0.000 2.741 163 F HA 0.537 5.071 4.527 0.011 0.000 0.311 163 F C -1.971 173.850 175.800 0.034 0.000 1.149 163 F CA -1.506 56.575 58.000 0.133 0.000 0.930 163 F CB 0.915 40.047 39.000 0.220 0.000 1.312 163 F HN -0.360 nan 8.300 nan 0.000 0.450 164 V N 2.146 122.242 119.914 0.302 0.000 2.487 164 V HA 0.547 4.675 4.120 0.012 0.000 0.298 164 V C -0.731 175.297 176.094 -0.110 0.000 1.028 164 V CA -0.825 61.510 62.300 0.057 0.000 0.860 164 V CB 1.643 33.459 31.823 -0.012 0.000 0.991 164 V HN 0.886 nan 8.190 nan 0.000 0.427 165 K N 5.288 125.548 120.400 -0.233 0.000 2.292 165 K HA 0.747 5.075 4.320 0.012 0.000 0.257 165 K C -1.535 174.873 176.600 -0.320 0.000 0.940 165 K CA -0.638 55.292 56.287 -0.595 0.000 0.811 165 K CB 1.516 33.608 32.500 -0.680 0.000 1.120 165 K HN 0.633 nan 8.250 nan 0.000 0.428 166 L N 3.576 124.625 121.223 -0.289 0.000 2.325 166 L HA 0.488 4.835 4.340 0.012 0.000 0.278 166 L C -0.250 176.535 176.870 -0.142 0.000 1.023 166 L CA -1.076 53.663 54.840 -0.168 0.000 0.811 166 L CB 1.776 43.760 42.059 -0.124 0.000 1.249 166 L HN 0.537 nan 8.230 nan 0.000 0.431 167 K N 2.069 122.401 120.400 -0.113 0.000 2.234 167 K HA 0.549 4.876 4.320 0.012 0.000 0.277 167 K C -0.410 176.134 176.600 -0.094 0.000 1.038 167 K CA -0.427 55.797 56.287 -0.104 0.000 0.888 167 K CB 1.711 34.153 32.500 -0.096 0.000 1.091 167 K HN 0.677 nan 8.250 nan 0.000 0.467 168 A N 2.458 125.215 122.820 -0.105 0.000 2.302 168 A HA 0.380 4.707 4.320 0.012 0.000 0.295 168 A C 0.985 178.520 177.584 -0.082 0.000 1.235 168 A CA -0.330 51.668 52.037 -0.065 0.000 0.876 168 A CB 0.551 19.527 19.000 -0.039 0.000 1.133 168 A HN 0.941 nan 8.150 nan 0.000 0.533 169 G N 1.534 110.309 108.800 -0.041 0.000 2.673 169 G HA2 0.501 4.469 3.960 0.012 0.000 0.208 169 G HA3 0.501 4.469 3.960 0.012 0.000 0.208 169 G C 0.895 175.803 174.900 0.013 0.000 1.128 169 G CA 0.660 45.731 45.100 -0.047 0.000 0.805 169 G HN 2.158 nan 8.290 nan 0.000 0.526 170 G N 0.166 108.999 108.800 0.055 0.000 2.612 170 G HA2 0.127 4.094 3.960 0.012 0.000 0.686 170 G HA3 0.127 4.094 3.960 0.012 0.000 0.686 170 G C -2.265 172.658 174.900 0.038 0.000 1.274 170 G CA -0.336 44.816 45.100 0.087 0.000 0.849 170 G HN 0.400 nan 8.290 nan 0.000 0.595 171 P HA 0.399 nan 4.420 nan 0.000 0.297 171 P C 1.461 178.782 177.300 0.036 0.000 1.303 171 P CA -0.449 62.672 63.100 0.036 0.000 0.753 171 P CB 0.514 32.221 31.700 0.012 0.000 1.281 172 L N 0.406 121.632 121.223 0.005 0.000 1.971 172 L HA -0.219 4.128 4.340 0.012 0.000 0.215 172 L C 2.287 179.160 176.870 0.005 0.000 1.072 172 L CA 2.237 57.070 54.840 -0.012 0.000 0.758 172 L CB -1.231 40.793 42.059 -0.059 0.000 0.889 172 L HN 0.203 nan 8.230 nan 0.000 0.433 173 K N -0.121 120.278 120.400 -0.001 0.000 2.074 173 K HA -0.176 4.151 4.320 0.012 0.000 0.209 173 K C 2.066 178.668 176.600 0.004 0.000 1.048 173 K CA 1.627 57.916 56.287 0.003 0.000 0.926 173 K CB -0.893 31.607 32.500 -0.001 0.000 0.713 173 K HN 0.569 nan 8.250 nan 0.000 0.444 174 A N 1.750 124.573 122.820 0.005 0.000 1.930 174 A HA -0.159 4.168 4.320 0.012 0.000 0.217 174 A C 1.782 179.366 177.584 0.000 0.000 1.175 174 A CA 1.672 53.709 52.037 -0.000 0.000 0.627 174 A CB -0.288 18.713 19.000 0.002 0.000 0.815 174 A HN 0.182 nan 8.150 nan 0.000 0.443 175 D N 0.153 120.568 120.400 0.025 0.000 2.117 175 D HA -0.101 4.546 4.640 0.012 0.000 0.197 175 D C 1.846 178.149 176.300 0.006 0.000 0.987 175 D CA 1.082 55.105 54.000 0.040 0.000 0.829 175 D CB -0.313 40.558 40.800 0.118 0.000 0.961 175 D HN 0.517 nan 8.370 nan 0.000 0.460 176 I N 1.026 121.603 120.570 0.013 0.000 2.252 176 I HA -0.235 3.943 4.170 0.012 0.000 0.245 176 I C 2.460 178.518 176.117 -0.098 0.000 1.102 176 I CA 0.901 62.200 61.300 -0.002 0.000 1.385 176 I CB -0.232 37.811 38.000 0.073 0.000 1.064 176 I HN -0.078 nan 8.210 nan 0.000 0.414 177 A N 0.709 123.494 122.820 -0.059 0.000 1.883 177 A HA -0.284 4.044 4.320 0.012 0.000 0.217 177 A C 2.421 179.938 177.584 -0.112 0.000 1.186 177 A CA 2.053 54.046 52.037 -0.073 0.000 0.624 177 A CB -0.671 18.305 19.000 -0.039 0.000 0.822 177 A HN 0.461 nan 8.150 nan 0.000 0.444 178 M N -0.344 119.198 119.600 -0.097 0.000 2.059 178 M HA -0.137 4.350 4.480 0.012 0.000 0.259 178 M C 2.004 178.212 176.300 -0.155 0.000 1.072 178 M CA 2.298 57.537 55.300 -0.101 0.000 1.117 178 M CB -0.301 32.256 32.600 -0.072 0.000 1.320 178 M HN 0.196 nan 8.290 nan 0.000 0.408 179 V N 1.183 120.979 119.914 -0.197 0.000 2.287 179 V HA -0.288 3.840 4.120 0.012 0.000 0.248 179 V C 2.753 178.554 176.094 -0.489 0.000 1.053 179 V CA 2.036 64.167 62.300 -0.283 0.000 1.027 179 V CB -1.634 30.029 31.823 -0.268 0.000 0.646 179 V HN 0.690 nan 8.190 nan 0.000 0.447 180 A N 0.019 122.423 122.820 -0.693 0.000 1.865 180 A HA -0.288 4.040 4.320 0.012 0.000 0.217 180 A C 2.219 179.645 177.584 -0.263 0.000 1.191 180 A CA 2.226 53.850 52.037 -0.688 0.000 0.623 180 A CB -0.591 18.152 19.000 -0.428 0.000 0.826 180 A HN 0.564 nan 8.150 nan 0.000 0.444 181 E N -0.037 120.056 120.200 -0.179 0.000 2.077 181 E HA -0.119 4.238 4.350 0.012 0.000 0.193 181 E C 1.833 178.382 176.600 -0.084 0.000 0.989 181 E CA 1.678 58.020 56.400 -0.098 0.000 0.800 181 E CB -0.496 29.157 29.700 -0.078 0.000 0.746 181 E HN 0.246 nan 8.360 nan 0.000 0.452 182 V N 0.609 120.461 119.914 -0.103 0.000 2.295 182 V HA -0.232 3.895 4.120 0.012 0.000 0.246 182 V C 2.589 178.652 176.094 -0.052 0.000 1.049 182 V CA 2.124 64.379 62.300 -0.075 0.000 1.024 182 V CB -0.618 31.156 31.823 -0.082 0.000 0.648 182 V HN 0.243 nan 8.190 nan 0.000 0.447 183 R N 0.398 120.858 120.500 -0.067 0.000 2.091 183 R HA -0.170 4.177 4.340 0.012 0.000 0.238 183 R C 2.436 178.745 176.300 0.015 0.000 1.136 183 R CA 1.801 57.897 56.100 -0.006 0.000 0.959 183 R CB -0.472 29.846 30.300 0.029 0.000 0.856 183 R HN 0.426 nan 8.270 nan 0.000 0.437 184 R N -0.238 120.262 120.500 -0.001 0.000 2.070 184 R HA -0.105 4.242 4.340 0.012 0.000 0.233 184 R C 2.072 178.376 176.300 0.006 0.000 1.137 184 R CA 1.658 57.766 56.100 0.014 0.000 0.945 184 R CB -0.464 29.839 30.300 0.006 0.000 0.845 184 R HN 0.345 nan 8.270 nan 0.000 0.430 185 A N 0.592 123.408 122.820 -0.008 0.000 1.865 185 A HA -0.158 4.169 4.320 0.012 0.000 0.217 185 A C 2.261 179.844 177.584 -0.001 0.000 1.191 185 A CA 2.081 54.114 52.037 -0.008 0.000 0.623 185 A CB -0.854 18.135 19.000 -0.018 0.000 0.826 185 A HN 0.388 nan 8.150 nan 0.000 0.444 186 V N -3.536 116.378 119.914 0.000 0.000 2.591 186 V HA 0.483 4.611 4.120 0.012 0.000 0.249 186 V C 1.218 177.323 176.094 0.019 0.000 1.053 186 V CA 0.990 63.295 62.300 0.008 0.000 1.068 186 V CB -1.275 30.553 31.823 0.009 0.000 0.689 186 V HN 1.929 nan 8.190 nan 0.000 0.462 187 G N -0.034 108.781 108.800 0.026 0.000 2.497 187 G HA2 -0.103 3.864 3.960 0.012 0.000 0.686 187 G HA3 -0.103 3.864 3.960 0.012 0.000 0.686 187 G C -0.477 174.450 174.900 0.044 0.000 1.288 187 G CA 0.001 45.120 45.100 0.033 0.000 0.899 187 G HN 0.227 nan 8.290 nan 0.000 0.608 188 D N -0.386 120.041 120.400 0.046 0.000 2.347 188 D HA 0.060 4.707 4.640 0.012 0.000 0.213 188 D C 1.056 177.387 176.300 0.052 0.000 0.985 188 D CA 0.824 54.856 54.000 0.053 0.000 0.879 188 D CB 0.298 41.127 40.800 0.047 0.000 0.919 188 D HN 0.365 nan 8.370 nan 0.000 0.526 189 D N -0.018 120.411 120.400 0.048 0.000 2.340 189 D HA 0.057 4.705 4.640 0.012 0.000 0.217 189 D C -0.065 176.272 176.300 0.062 0.000 1.081 189 D CA 0.045 54.076 54.000 0.051 0.000 0.842 189 D CB 0.873 41.699 40.800 0.043 0.000 0.934 189 D HN -0.072 nan 8.370 nan 0.000 0.511 190 V N 1.146 121.100 119.914 0.066 0.000 2.481 190 V HA 0.102 4.229 4.120 0.012 0.000 0.286 190 V C 0.220 176.378 176.094 0.107 0.000 1.042 190 V CA -0.940 61.408 62.300 0.081 0.000 0.928 190 V CB 1.769 33.631 31.823 0.065 0.000 0.986 190 V HN -0.006 nan 8.190 nan 0.000 0.462 191 D N 4.399 124.888 120.400 0.149 0.000 2.344 191 D HA 0.250 4.898 4.640 0.012 0.000 0.253 191 D C -0.766 175.664 176.300 0.217 0.000 1.255 191 D CA 0.027 54.139 54.000 0.188 0.000 0.894 191 D CB 0.744 41.693 40.800 0.249 0.000 1.067 191 D HN 0.340 nan 8.370 nan 0.000 0.492 192 L N 5.827 127.152 121.223 0.171 0.000 2.362 192 L HA 0.697 5.044 4.340 0.012 0.000 0.275 192 L C -1.399 175.582 176.870 0.184 0.000 0.998 192 L CA -0.690 54.223 54.840 0.123 0.000 0.820 192 L CB 1.289 43.388 42.059 0.066 0.000 1.270 192 L HN 0.303 nan 8.230 nan 0.000 0.415 193 F N 4.051 123.979 119.950 -0.037 0.000 2.711 193 F HA 0.810 5.344 4.527 0.012 0.000 0.313 193 F C -1.268 174.494 175.800 -0.064 0.000 1.141 193 F CA -1.243 56.708 58.000 -0.082 0.000 0.941 193 F CB 1.010 39.894 39.000 -0.192 0.000 1.349 193 F HN 0.495 nan 8.300 nan 0.000 0.464 194 I N -0.361 120.306 120.570 0.161 0.000 2.846 194 I HA 0.701 4.878 4.170 0.012 0.000 0.307 194 I C -1.679 174.483 176.117 0.075 0.000 1.053 194 I CA -0.694 60.619 61.300 0.022 0.000 1.050 194 I CB 2.102 40.114 38.000 0.021 0.000 1.239 194 I HN 0.618 nan 8.210 nan 0.000 0.439 195 D N 4.042 124.423 120.400 -0.032 0.000 2.391 195 D HA 0.415 5.063 4.640 0.012 0.000 0.245 195 D C 0.253 176.451 176.300 -0.170 0.000 1.069 195 D CA -0.506 53.471 54.000 -0.038 0.000 0.831 195 D CB 1.995 42.791 40.800 -0.005 0.000 1.204 195 D HN 0.522 nan 8.370 nan 0.000 0.503 196 I N 1.933 122.339 120.570 -0.273 0.000 3.854 196 I HA 0.045 4.223 4.170 0.012 0.000 0.312 196 I C 0.575 176.473 176.117 -0.365 0.000 1.273 196 I CA 0.028 61.021 61.300 -0.511 0.000 1.298 196 I CB -0.919 36.492 38.000 -0.981 0.000 1.071 196 I HN 0.496 nan 8.210 nan 0.000 0.428 197 N N 1.931 120.531 118.700 -0.167 0.000 2.735 197 N HA -0.199 4.548 4.740 0.012 0.000 0.248 197 N C 1.175 176.641 175.510 -0.072 0.000 1.083 197 N CA 1.023 54.054 53.050 -0.033 0.000 0.703 197 N CB -1.562 36.841 38.487 -0.140 0.000 1.005 197 N HN 0.615 nan 8.380 nan 0.000 0.550 198 G N -1.256 107.468 108.800 -0.126 0.000 2.225 198 G HA2 -0.258 3.709 3.960 0.012 0.000 0.267 198 G HA3 -0.258 3.709 3.960 0.012 0.000 0.267 198 G C 0.991 175.811 174.900 -0.133 0.000 1.024 198 G CA 0.976 46.006 45.100 -0.117 0.000 0.784 198 G HN 1.008 nan 8.290 nan 0.000 0.507 199 A N -1.339 121.338 122.820 -0.239 0.000 2.208 199 A HA 0.428 4.755 4.320 0.012 0.000 0.209 199 A C 0.972 178.578 177.584 0.037 0.000 1.161 199 A CA 0.545 52.490 52.037 -0.154 0.000 0.782 199 A CB -0.036 18.827 19.000 -0.228 0.000 0.816 199 A HN 0.509 nan 8.150 nan 0.000 0.477 200 W N 0.695 121.968 121.300 -0.044 0.000 2.448 200 W HA 0.480 5.147 4.660 0.013 0.000 0.339 200 W C 0.550 177.052 176.519 -0.029 0.000 1.124 200 W CA -0.712 56.610 57.345 -0.039 0.000 1.262 200 W CB 0.372 29.802 29.460 -0.050 0.000 1.251 200 W HN 0.163 nan 8.180 nan 0.000 0.597 201 T N -1.250 113.442 114.554 0.229 0.000 2.874 201 T HA 0.090 4.448 4.350 0.012 0.000 0.281 201 T C 0.783 175.565 174.700 0.136 0.000 0.994 201 T CA -0.311 61.880 62.100 0.152 0.000 1.015 201 T CB 1.000 69.938 68.868 0.116 0.000 1.028 201 T HN 0.394 nan 8.240 nan 0.000 0.523 202 Y N 1.816 122.141 120.300 0.040 0.000 2.114 202 Y HA -0.266 4.291 4.550 0.012 0.000 0.282 202 Y C 2.288 178.183 175.900 -0.008 0.000 1.165 202 Y CA 2.690 60.804 58.100 0.024 0.000 1.148 202 Y CB -0.517 37.953 38.460 0.016 0.000 0.972 202 Y HN 0.852 nan 8.280 nan 0.000 0.504 203 D N -0.453 119.901 120.400 -0.076 0.000 2.097 203 D HA -0.239 4.409 4.640 0.012 0.000 0.195 203 D C 1.821 177.951 176.300 -0.283 0.000 0.989 203 D CA 1.792 55.685 54.000 -0.179 0.000 0.827 203 D CB -0.909 39.882 40.800 -0.016 0.000 0.966 203 D HN 0.556 nan 8.370 nan 0.000 0.456 204 Q N 0.761 120.406 119.800 -0.258 0.000 2.077 204 Q HA -0.146 4.201 4.340 0.012 0.000 0.206 204 Q C 2.521 178.092 176.000 -0.716 0.000 0.989 204 Q CA 2.023 57.551 55.803 -0.459 0.000 0.853 204 Q CB -0.339 28.113 28.738 -0.477 0.000 0.907 204 Q HN 0.448 nan 8.270 nan 0.000 0.418 205 A N 1.042 123.551 122.820 -0.518 0.000 1.859 205 A HA -0.227 4.101 4.320 0.012 0.000 0.217 205 A C 2.079 179.437 177.584 -0.377 0.000 1.198 205 A CA 1.578 53.395 52.037 -0.367 0.000 0.629 205 A CB -0.898 18.130 19.000 0.047 0.000 0.830 205 A HN 0.357 nan 8.150 nan 0.000 0.446 206 L N -0.153 120.818 121.223 -0.419 0.000 2.013 206 L HA -0.158 4.190 4.340 0.012 0.000 0.212 206 L C 2.515 179.232 176.870 -0.256 0.000 1.073 206 L CA 2.900 57.539 54.840 -0.334 0.000 0.753 206 L CB -1.236 40.568 42.059 -0.424 0.000 0.890 206 L HN 0.432 nan 8.230 nan 0.000 0.432 207 T N -1.249 113.128 114.554 -0.295 0.000 2.674 207 T HA -0.157 4.201 4.350 0.012 0.000 0.265 207 T C 1.707 176.260 174.700 -0.246 0.000 1.039 207 T CA 2.010 63.967 62.100 -0.239 0.000 1.150 207 T CB -0.476 68.250 68.868 -0.237 0.000 0.864 207 T HN 0.450 nan 8.240 nan 0.000 0.427 208 T N 2.269 116.587 114.554 -0.394 0.000 2.737 208 T HA 0.044 4.402 4.350 0.012 0.000 0.265 208 T C 2.033 176.643 174.700 -0.150 0.000 1.038 208 T CA 0.932 62.825 62.100 -0.344 0.000 1.144 208 T CB -0.462 67.977 68.868 -0.715 0.000 0.866 208 T HN 0.290 nan 8.240 nan 0.000 0.434 209 I N 0.800 121.291 120.570 -0.130 0.000 2.208 209 I HA -0.230 3.947 4.170 0.012 0.000 0.245 209 I C 2.828 178.941 176.117 -0.007 0.000 1.097 209 I CA 1.467 62.776 61.300 0.015 0.000 1.363 209 I CB -0.360 37.665 38.000 0.041 0.000 1.051 209 I HN 0.150 nan 8.210 nan 0.000 0.413 210 R N 0.558 121.025 120.500 -0.054 0.000 2.092 210 R HA -0.080 4.267 4.340 0.012 0.000 0.231 210 R C 2.406 178.680 176.300 -0.045 0.000 1.119 210 R CA 1.317 57.389 56.100 -0.048 0.000 0.970 210 R CB -0.378 29.884 30.300 -0.064 0.000 0.864 210 R HN 0.365 nan 8.270 nan 0.000 0.440 211 A N 0.809 123.601 122.820 -0.047 0.000 2.015 211 A HA -0.058 4.269 4.320 0.012 0.000 0.219 211 A C 1.951 179.549 177.584 0.024 0.000 1.163 211 A CA 0.997 53.019 52.037 -0.025 0.000 0.646 211 A CB -0.217 18.767 19.000 -0.026 0.000 0.806 211 A HN 0.183 nan 8.150 nan 0.000 0.448 212 L N -1.374 119.891 121.223 0.070 0.000 2.529 212 L HA 0.034 4.382 4.340 0.012 0.000 0.223 212 L C 2.093 179.013 176.870 0.083 0.000 1.113 212 L CA 0.287 55.245 54.840 0.196 0.000 0.861 212 L CB -0.325 41.870 42.059 0.226 0.000 1.012 212 L HN 0.405 nan 8.230 nan 0.000 0.461 213 E N 1.415 121.612 120.200 -0.005 0.000 2.169 213 E HA -0.302 4.055 4.350 0.012 0.000 0.202 213 E C 2.018 178.555 176.600 -0.105 0.000 1.016 213 E CA 1.903 58.283 56.400 -0.033 0.000 0.817 213 E CB -0.002 29.674 29.700 -0.040 0.000 0.736 213 E HN 0.502 nan 8.360 nan 0.000 0.462 214 K N -0.221 120.018 120.400 -0.268 0.000 2.360 214 K HA -0.178 4.150 4.320 0.012 0.000 0.201 214 K C 0.949 177.321 176.600 -0.380 0.000 1.046 214 K CA 1.345 57.407 56.287 -0.375 0.000 0.945 214 K CB -0.156 32.023 32.500 -0.535 0.000 0.750 214 K HN 0.218 nan 8.250 nan 0.000 0.464 215 Y N 1.520 121.830 120.300 0.016 0.000 2.466 215 Y HA 0.165 4.722 4.550 0.012 0.000 0.272 215 Y C -0.115 175.800 175.900 0.025 0.000 1.169 215 Y CA -0.702 57.410 58.100 0.020 0.000 1.285 215 Y CB -0.310 38.163 38.460 0.021 0.000 1.078 215 Y HN 0.114 nan 8.280 nan 0.000 0.523 216 N N 0.866 119.628 118.700 0.102 0.000 2.705 216 N HA -0.217 4.530 4.740 0.012 0.000 0.255 216 N C -0.647 174.921 175.510 0.096 0.000 1.008 216 N CA 0.539 53.635 53.050 0.077 0.000 0.742 216 N CB -1.454 37.068 38.487 0.058 0.000 0.906 216 N HN 0.389 nan 8.380 nan 0.000 0.541 217 L N 0.406 121.698 121.223 0.115 0.000 2.483 217 L HA -0.011 4.337 4.340 0.012 0.000 0.276 217 L C 2.007 178.919 176.870 0.070 0.000 1.213 217 L CA 0.160 55.067 54.840 0.112 0.000 0.843 217 L CB 0.427 42.563 42.059 0.128 0.000 1.107 217 L HN 0.302 nan 8.230 nan 0.000 0.487 218 S N 1.169 116.906 115.700 0.061 0.000 2.453 218 S HA -0.037 4.440 4.470 0.012 0.000 0.231 218 S C 0.300 174.821 174.600 -0.132 0.000 1.005 218 S CA 0.557 58.741 58.200 -0.025 0.000 0.949 218 S CB -0.166 63.005 63.200 -0.049 0.000 0.774 218 S HN 0.785 nan 8.310 nan 0.000 0.510 219 K N -0.789 119.529 120.400 -0.137 0.000 2.772 219 K HA 0.456 4.783 4.320 0.012 0.000 0.292 219 K C -2.083 174.462 176.600 -0.091 0.000 1.049 219 K CA -1.045 55.106 56.287 -0.225 0.000 0.846 219 K CB 0.321 32.380 32.500 -0.733 0.000 1.514 219 K HN -0.011 nan 8.250 nan 0.000 0.373 220 I N 1.314 121.856 120.570 -0.047 0.000 2.410 220 I HA 0.268 4.445 4.170 0.012 0.000 0.286 220 I C -0.435 175.688 176.117 0.009 0.000 1.009 220 I CA -0.290 61.030 61.300 0.033 0.000 1.111 220 I CB 1.350 39.407 38.000 0.094 0.000 1.262 220 I HN 0.754 nan 8.210 nan 0.000 0.443 221 E N 5.577 125.791 120.200 0.024 0.000 2.223 221 E HA 0.108 4.465 4.350 0.012 0.000 0.282 221 E C -0.100 176.505 176.600 0.009 0.000 1.046 221 E CA -0.423 56.003 56.400 0.044 0.000 0.857 221 E CB 0.583 30.354 29.700 0.118 0.000 1.055 221 E HN 0.468 nan 8.360 nan 0.000 0.409 222 Q N 4.223 124.045 119.800 0.037 0.000 2.423 222 Q HA -0.167 4.180 4.340 0.012 0.000 0.368 222 Q C -2.019 173.922 176.000 -0.097 0.000 1.371 222 Q CA 0.637 56.441 55.803 0.001 0.000 1.106 222 Q CB -0.081 28.682 28.738 0.041 0.000 1.263 222 Q HN 0.491 nan 8.270 nan 0.000 0.325 223 P HA -0.096 nan 4.420 nan 0.000 0.220 223 P C 0.083 177.353 177.300 -0.049 0.000 1.152 223 P CA 1.022 64.041 63.100 -0.135 0.000 0.812 223 P CB 0.345 32.129 31.700 0.140 0.000 0.792 224 L N -0.714 120.494 121.223 -0.025 0.000 2.304 224 L HA 0.512 4.859 4.340 0.012 0.000 0.268 224 L C -2.410 174.357 176.870 -0.172 0.000 1.010 224 L CA -3.110 51.693 54.840 -0.061 0.000 0.813 224 L CB 0.813 42.839 42.059 -0.055 0.000 1.315 224 L HN -0.369 nan 8.230 nan 0.000 0.445 225 P HA -0.057 nan 4.420 nan 0.000 0.267 225 P C 0.047 177.077 177.300 -0.449 0.000 1.201 225 P CA 0.200 63.046 63.100 -0.424 0.000 0.775 225 P CB 0.632 31.855 31.700 -0.796 0.000 0.854 226 A N 3.793 126.480 122.820 -0.223 0.000 1.917 226 A HA -0.176 4.151 4.320 0.012 0.000 0.219 226 A C 1.740 179.286 177.584 -0.064 0.000 1.182 226 A CA 1.763 53.754 52.037 -0.078 0.000 0.633 226 A CB -1.511 17.519 19.000 0.049 0.000 0.819 226 A HN 0.837 nan 8.150 nan 0.000 0.448 227 W N -0.782 120.542 121.300 0.041 0.000 2.905 227 W HA 0.143 4.810 4.660 0.012 0.000 0.251 227 W C -0.075 176.467 176.519 0.039 0.000 1.305 227 W CA 0.508 57.875 57.345 0.036 0.000 1.465 227 W CB -0.648 28.833 29.460 0.035 0.000 1.122 227 W HN 0.350 nan 8.180 nan 0.000 0.659 228 D N 2.458 122.537 120.400 -0.536 0.000 2.801 228 D HA 0.104 4.751 4.640 0.012 0.000 0.232 228 D C 1.538 177.765 176.300 -0.121 0.000 1.128 228 D CA 0.116 53.887 54.000 -0.381 0.000 1.003 228 D CB -0.409 39.956 40.800 -0.725 0.000 1.110 228 D HN 0.083 nan 8.370 nan 0.000 0.477 229 L N 0.110 121.330 121.223 -0.005 0.000 2.093 229 L HA -0.111 4.236 4.340 0.012 0.000 0.208 229 L C 1.670 178.547 176.870 0.010 0.000 1.085 229 L CA 0.798 55.640 54.840 0.003 0.000 0.755 229 L CB -0.165 41.909 42.059 0.024 0.000 0.904 229 L HN 0.158 nan 8.230 nan 0.000 0.435 230 D N 0.347 120.764 120.400 0.027 0.000 2.144 230 D HA -0.125 4.523 4.640 0.012 0.000 0.199 230 D C 2.127 178.431 176.300 0.006 0.000 0.984 230 D CA 1.545 55.556 54.000 0.018 0.000 0.834 230 D CB -0.133 40.683 40.800 0.027 0.000 0.955 230 D HN 0.373 nan 8.370 nan 0.000 0.465 231 G N 0.642 109.445 108.800 0.005 0.000 2.408 231 G HA2 -0.187 3.781 3.960 0.012 0.000 0.217 231 G HA3 -0.187 3.781 3.960 0.012 0.000 0.217 231 G C 1.608 176.569 174.900 0.102 0.000 1.150 231 G CA 0.234 45.359 45.100 0.041 0.000 0.776 231 G HN 0.106 nan 8.290 nan 0.000 0.542 232 M N 1.091 120.717 119.600 0.044 0.000 2.159 232 M HA 0.035 4.523 4.480 0.012 0.000 0.263 232 M C 2.957 179.290 176.300 0.055 0.000 1.063 232 M CA 1.327 56.656 55.300 0.048 0.000 1.110 232 M CB -0.849 31.757 32.600 0.009 0.000 1.374 232 M HN 0.334 nan 8.290 nan 0.000 0.411 233 A N -0.255 122.588 122.820 0.038 0.000 1.929 233 A HA -0.146 4.181 4.320 0.012 0.000 0.216 233 A C 2.328 179.944 177.584 0.053 0.000 1.176 233 A CA 1.414 53.470 52.037 0.032 0.000 0.628 233 A CB -0.621 18.387 19.000 0.014 0.000 0.816 233 A HN 0.432 nan 8.150 nan 0.000 0.444 234 R N -0.861 119.679 120.500 0.067 0.000 2.073 234 R HA -0.131 4.217 4.340 0.012 0.000 0.234 234 R C 2.051 178.466 176.300 0.192 0.000 1.134 234 R CA 1.623 57.778 56.100 0.092 0.000 0.952 234 R CB -0.425 29.881 30.300 0.011 0.000 0.850 234 R HN 0.422 nan 8.270 nan 0.000 0.433 235 L N 1.489 122.862 121.223 0.249 0.000 2.012 235 L HA -0.191 4.156 4.340 0.012 0.000 0.210 235 L C 2.091 179.023 176.870 0.103 0.000 1.073 235 L CA 1.840 56.794 54.840 0.190 0.000 0.748 235 L CB -0.389 41.753 42.059 0.139 0.000 0.891 235 L HN 0.114 nan 8.230 nan 0.000 0.431 236 R N -0.845 119.704 120.500 0.081 0.000 2.249 236 R HA -0.091 4.256 4.340 0.012 0.000 0.230 236 R C 1.923 178.253 176.300 0.050 0.000 1.121 236 R CA 0.839 56.972 56.100 0.056 0.000 0.997 236 R CB -0.680 29.643 30.300 0.040 0.000 0.867 236 R HN 0.586 nan 8.270 nan 0.000 0.465 237 G N 0.196 109.034 108.800 0.063 0.000 2.777 237 G HA2 -0.080 3.887 3.960 0.012 0.000 0.211 237 G HA3 -0.080 3.887 3.960 0.012 0.000 0.211 237 G C 1.156 176.089 174.900 0.056 0.000 1.149 237 G CA 0.015 45.147 45.100 0.053 0.000 0.785 237 G HN 0.056 nan 8.290 nan 0.000 0.536 238 K N 0.123 120.563 120.400 0.067 0.000 2.402 238 K HA 0.262 4.590 4.320 0.012 0.000 0.204 238 K C 0.230 176.843 176.600 0.022 0.000 1.056 238 K CA -0.003 56.315 56.287 0.051 0.000 1.069 238 K CB 1.128 33.676 32.500 0.080 0.000 0.888 238 K HN 0.341 nan 8.250 nan 0.000 0.546 239 V N -3.732 116.197 119.914 0.025 0.000 3.040 239 V HA 0.792 4.919 4.120 0.012 0.000 0.312 239 V C 0.636 176.744 176.094 0.023 0.000 1.115 239 V CA -0.599 61.711 62.300 0.016 0.000 0.998 239 V CB 1.899 33.732 31.823 0.016 0.000 1.042 239 V HN -0.111 nan 8.190 nan 0.000 0.433 240 A N 1.068 123.900 122.820 0.019 0.000 1.956 240 A HA 0.276 4.603 4.320 0.012 0.000 0.212 240 A C 1.276 178.879 177.584 0.031 0.000 1.188 240 A CA 1.033 53.083 52.037 0.022 0.000 0.675 240 A CB -0.619 18.390 19.000 0.014 0.000 0.845 240 A HN 0.980 nan 8.150 nan 0.000 0.455 241 T N 3.305 117.880 114.554 0.035 0.000 2.908 241 T HA 0.311 4.668 4.350 0.012 0.000 0.301 241 T C -2.471 172.262 174.700 0.054 0.000 1.019 241 T CA -0.361 61.765 62.100 0.043 0.000 1.152 241 T CB 0.401 69.301 68.868 0.053 0.000 0.966 241 T HN 0.130 nan 8.240 nan 0.000 0.540 242 P HA 0.139 nan 4.420 nan 0.000 0.266 242 P C -0.579 176.805 177.300 0.140 0.000 1.195 242 P CA -0.191 62.974 63.100 0.108 0.000 0.768 242 P CB 0.331 32.120 31.700 0.149 0.000 0.838 243 I N 4.099 124.768 120.570 0.164 0.000 2.362 243 I HA 0.277 4.454 4.170 0.012 0.000 0.289 243 I C -0.226 176.035 176.117 0.241 0.000 0.994 243 I CA -0.828 60.571 61.300 0.164 0.000 1.158 243 I CB 0.320 38.375 38.000 0.091 0.000 1.315 243 I HN 0.294 nan 8.210 nan 0.000 0.451 244 Y N 3.707 123.966 120.300 -0.068 0.000 2.420 244 Y HA 0.682 5.239 4.550 0.012 0.000 0.334 244 Y C 0.541 176.424 175.900 -0.028 0.000 1.094 244 Y CA -1.244 56.812 58.100 -0.074 0.000 1.126 244 Y CB 1.928 40.303 38.460 -0.141 0.000 1.217 244 Y HN 0.617 nan 8.280 nan 0.000 0.462 245 A N 1.847 124.729 122.820 0.104 0.000 2.317 245 A HA 0.526 4.853 4.320 0.012 0.000 0.327 245 A C -0.069 177.607 177.584 0.154 0.000 1.178 245 A CA -0.250 51.842 52.037 0.091 0.000 0.817 245 A CB 0.877 19.897 19.000 0.033 0.000 1.189 245 A HN 0.770 nan 8.150 nan 0.000 0.489 246 D N 0.928 121.427 120.400 0.165 0.000 3.137 246 D HA 0.021 4.668 4.640 0.012 0.000 0.236 246 D C 1.241 177.660 176.300 0.198 0.000 1.557 246 D CA 0.591 54.724 54.000 0.223 0.000 1.305 246 D CB -0.126 40.827 40.800 0.255 0.000 1.065 246 D HN 0.432 nan 8.370 nan 0.000 0.290 247 E N 0.207 120.508 120.200 0.169 0.000 2.209 247 E HA -0.058 4.299 4.350 0.012 0.000 0.196 247 E C 2.043 178.668 176.600 0.041 0.000 0.993 247 E CA 1.168 57.602 56.400 0.056 0.000 0.819 247 E CB -0.094 29.648 29.700 0.070 0.000 0.745 247 E HN 0.095 nan 8.360 nan 0.000 0.477 248 S N -0.205 115.528 115.700 0.055 0.000 2.428 248 S HA 0.038 4.515 4.470 0.012 0.000 0.230 248 S C 1.073 175.695 174.600 0.037 0.000 1.014 248 S CA 0.662 58.880 58.200 0.031 0.000 0.957 248 S CB 0.205 63.410 63.200 0.008 0.000 0.784 248 S HN 0.306 nan 8.310 nan 0.000 0.499 249 A N 1.420 124.300 122.820 0.101 0.000 3.000 249 A HA 0.438 4.766 4.320 0.012 0.000 0.315 249 A C 0.894 178.687 177.584 0.349 0.000 1.434 249 A CA -0.541 51.585 52.037 0.150 0.000 1.108 249 A CB 0.091 19.221 19.000 0.216 0.000 1.171 249 A HN 0.424 nan 8.150 nan 0.000 0.524 250 Q N 0.659 120.569 119.800 0.184 0.000 2.389 250 Q HA 0.092 4.439 4.340 0.012 0.000 0.198 250 Q C 0.158 176.294 176.000 0.225 0.000 0.967 250 Q CA 0.351 56.280 55.803 0.209 0.000 0.863 250 Q CB 0.174 28.939 28.738 0.044 0.000 0.987 250 Q HN 0.648 nan 8.270 nan 0.000 0.557 251 E N 0.654 120.836 120.200 -0.030 0.000 2.254 251 E HA 0.108 4.465 4.350 0.012 0.000 0.261 251 E C 1.327 177.792 176.600 -0.224 0.000 1.051 251 E CA -0.264 56.061 56.400 -0.125 0.000 0.902 251 E CB 0.923 30.401 29.700 -0.370 0.000 1.168 251 E HN 0.307 nan 8.360 nan 0.000 0.423 252 L N 0.931 122.087 121.223 -0.112 0.000 2.012 252 L HA -0.237 4.110 4.340 0.012 0.000 0.210 252 L C 2.394 179.185 176.870 -0.131 0.000 1.073 252 L CA 1.433 56.205 54.840 -0.113 0.000 0.748 252 L CB -0.779 41.285 42.059 0.008 0.000 0.891 252 L HN 0.575 nan 8.230 nan 0.000 0.431 253 H N -1.273 117.768 119.070 -0.048 0.000 2.491 253 H HA -0.112 4.451 4.556 0.012 0.000 0.290 253 H C 1.238 176.534 175.328 -0.053 0.000 1.050 253 H CA 1.107 57.127 56.048 -0.046 0.000 1.309 253 H CB -0.544 29.205 29.762 -0.021 0.000 1.392 253 H HN 0.388 nan 8.280 nan 0.000 0.554 254 D N 1.147 121.308 120.400 -0.400 0.000 2.097 254 D HA -0.078 4.569 4.640 0.012 0.000 0.197 254 D C 2.371 178.559 176.300 -0.186 0.000 0.984 254 D CA 0.549 54.410 54.000 -0.232 0.000 0.826 254 D CB -0.067 40.595 40.800 -0.229 0.000 0.973 254 D HN 0.249 nan 8.370 nan 0.000 0.460 255 L N 0.643 121.702 121.223 -0.273 0.000 2.083 255 L HA -0.140 4.207 4.340 0.012 0.000 0.209 255 L C 2.333 179.077 176.870 -0.211 0.000 1.083 255 L CA 0.824 55.474 54.840 -0.317 0.000 0.752 255 L CB -0.816 40.931 42.059 -0.520 0.000 0.899 255 L HN 0.070 nan 8.230 nan 0.000 0.433 256 L N -0.311 120.820 121.223 -0.154 0.000 2.017 256 L HA -0.153 4.194 4.340 0.012 0.000 0.208 256 L C 2.517 179.345 176.870 -0.070 0.000 1.073 256 L CA 2.117 56.899 54.840 -0.097 0.000 0.745 256 L CB -1.037 40.994 42.059 -0.047 0.000 0.894 256 L HN 0.180 nan 8.230 nan 0.000 0.432 257 A N -0.266 122.525 122.820 -0.048 0.000 1.902 257 A HA -0.192 4.136 4.320 0.012 0.000 0.217 257 A C 2.305 179.863 177.584 -0.044 0.000 1.181 257 A CA 2.131 54.153 52.037 -0.025 0.000 0.623 257 A CB -0.925 18.079 19.000 0.006 0.000 0.818 257 A HN 0.540 nan 8.150 nan 0.000 0.443 258 I N 0.354 120.880 120.570 -0.073 0.000 2.179 258 I HA -0.270 3.908 4.170 0.012 0.000 0.242 258 I C 2.518 178.585 176.117 -0.083 0.000 1.088 258 I CA 1.846 63.098 61.300 -0.080 0.000 1.357 258 I CB -0.338 37.593 38.000 -0.114 0.000 1.051 258 I HN 0.613 nan 8.210 nan 0.000 0.409 259 I N -1.190 119.319 120.570 -0.101 0.000 2.439 259 I HA -0.174 4.003 4.170 0.012 0.000 0.251 259 I C 2.043 178.122 176.117 -0.064 0.000 1.139 259 I CA 1.521 62.766 61.300 -0.092 0.000 1.438 259 I CB -0.527 37.406 38.000 -0.111 0.000 1.085 259 I HN 0.161 nan 8.210 nan 0.000 0.427 260 N N 2.166 120.834 118.700 -0.054 0.000 2.188 260 N HA -0.103 4.644 4.740 0.012 0.000 0.184 260 N C 1.584 177.078 175.510 -0.027 0.000 1.018 260 N CA 1.373 54.401 53.050 -0.036 0.000 0.858 260 N CB -0.175 38.295 38.487 -0.028 0.000 0.989 260 N HN 0.538 nan 8.380 nan 0.000 0.426 261 K N -0.357 120.028 120.400 -0.025 0.000 2.393 261 K HA 0.183 4.511 4.320 0.012 0.000 0.193 261 K C 0.454 177.043 176.600 -0.018 0.000 1.026 261 K CA 0.272 56.550 56.287 -0.016 0.000 1.064 261 K CB 0.414 32.909 32.500 -0.008 0.000 0.833 261 K HN 0.133 nan 8.250 nan 0.000 0.521 262 G N 1.649 110.431 108.800 -0.030 0.000 2.333 262 G HA2 -0.289 3.678 3.960 0.012 0.000 0.296 262 G HA3 -0.289 3.678 3.960 0.012 0.000 0.296 262 G C 0.477 175.362 174.900 -0.025 0.000 1.059 262 G CA 0.269 45.351 45.100 -0.031 0.000 1.050 262 G HN 0.385 nan 8.290 nan 0.000 0.508 263 A N -1.131 121.669 122.820 -0.033 0.000 2.275 263 A HA 0.828 5.156 4.320 0.012 0.000 0.212 263 A C 1.248 178.813 177.584 -0.032 0.000 1.201 263 A CA 1.387 53.410 52.037 -0.023 0.000 0.843 263 A CB 0.217 19.204 19.000 -0.022 0.000 0.873 263 A HN 2.359 nan 8.150 nan 0.000 0.492 264 A N -1.075 121.709 122.820 -0.059 0.000 2.605 264 A HA 0.554 4.882 4.320 0.012 0.000 0.294 264 A C -0.752 176.744 177.584 -0.147 0.000 1.062 264 A CA -0.349 51.633 52.037 -0.092 0.000 0.682 264 A CB 0.512 19.442 19.000 -0.118 0.000 1.278 264 A HN 0.021 nan 8.150 nan 0.000 0.410 265 D N 0.307 120.587 120.400 -0.199 0.000 2.379 265 D HA 0.342 4.989 4.640 0.012 0.000 0.208 265 D C 0.699 176.610 176.300 -0.648 0.000 1.065 265 D CA 1.408 55.259 54.000 -0.249 0.000 0.848 265 D CB 1.250 42.010 40.800 -0.067 0.000 0.949 265 D HN 0.920 nan 8.370 nan 0.000 0.509 266 G N 0.197 108.358 108.800 -1.066 0.000 2.576 266 G HA2 0.558 4.525 3.960 0.012 0.000 0.290 266 G HA3 0.558 4.525 3.960 0.012 0.000 0.290 266 G C -1.790 172.614 174.900 -0.826 0.000 1.442 266 G CA -0.680 43.447 45.100 -1.622 0.000 0.792 266 G HN -0.001 nan 8.290 nan 0.000 0.491 267 L N -0.499 120.504 121.223 -0.366 0.000 2.371 267 L HA 0.752 5.099 4.340 0.012 0.000 0.262 267 L C -0.783 176.218 176.870 0.217 0.000 1.006 267 L CA -0.980 53.885 54.840 0.041 0.000 0.818 267 L CB 2.513 44.664 42.059 0.154 0.000 1.354 267 L HN 0.391 nan 8.230 nan 0.000 0.415 268 M N 2.744 122.515 119.600 0.285 0.000 2.311 268 M HA 0.581 5.069 4.480 0.012 0.000 0.325 268 M C -0.870 175.519 176.300 0.149 0.000 1.061 268 M CA -0.001 55.427 55.300 0.214 0.000 0.957 268 M CB 2.150 34.871 32.600 0.202 0.000 1.646 268 M HN 0.434 nan 8.290 nan 0.000 0.434 269 I N 1.827 122.358 120.570 -0.065 0.000 3.002 269 I HA 0.615 4.793 4.170 0.012 0.000 0.310 269 I C -1.282 174.720 176.117 -0.193 0.000 1.087 269 I CA -0.703 60.346 61.300 -0.419 0.000 1.017 269 I CB 1.753 39.183 38.000 -0.950 0.000 1.226 269 I HN 0.573 nan 8.210 nan 0.000 0.443 270 K N 2.974 123.249 120.400 -0.208 0.000 2.553 270 K HA 0.228 4.555 4.320 0.012 0.000 0.250 270 K C 0.400 176.960 176.600 -0.066 0.000 0.953 270 K CA -0.328 55.925 56.287 -0.057 0.000 0.800 270 K CB 2.127 34.668 32.500 0.067 0.000 1.243 270 K HN 0.778 nan 8.250 nan 0.000 0.435 271 T N -0.650 113.912 114.554 0.014 0.000 2.759 271 T HA -0.239 4.118 4.350 0.012 0.000 0.269 271 T C 1.446 176.254 174.700 0.180 0.000 1.042 271 T CA 1.384 63.558 62.100 0.124 0.000 1.140 271 T CB -0.036 68.985 68.868 0.254 0.000 0.864 271 T HN 0.506 nan 8.240 nan 0.000 0.455 272 Q N 0.857 120.770 119.800 0.188 0.000 2.172 272 Q HA 0.137 4.485 4.340 0.012 0.000 0.200 272 Q C 2.331 178.362 176.000 0.051 0.000 0.964 272 Q CA 1.179 57.056 55.803 0.122 0.000 0.855 272 Q CB -0.201 28.623 28.738 0.143 0.000 0.918 272 Q HN 0.655 nan 8.270 nan 0.000 0.444 273 K N 0.189 120.621 120.400 0.053 0.000 2.031 273 K HA -0.023 4.304 4.320 0.012 0.000 0.205 273 K C 1.961 178.553 176.600 -0.014 0.000 1.049 273 K CA 1.041 57.337 56.287 0.015 0.000 0.939 273 K CB -0.144 32.379 32.500 0.038 0.000 0.717 273 K HN 0.181 nan 8.250 nan 0.000 0.438 274 A N 0.192 122.968 122.820 -0.073 0.000 1.972 274 A HA 0.021 4.349 4.320 0.012 0.000 0.219 274 A C 1.606 179.200 177.584 0.018 0.000 1.169 274 A CA 1.741 53.744 52.037 -0.057 0.000 0.635 274 A CB -0.622 18.255 19.000 -0.205 0.000 0.810 274 A HN 0.649 nan 8.150 nan 0.000 0.446 275 G N -3.711 105.082 108.800 -0.011 0.000 2.168 275 G HA2 0.407 4.375 3.960 0.012 0.000 0.197 275 G HA3 0.407 4.375 3.960 0.012 0.000 0.197 275 G C 0.992 175.834 174.900 -0.096 0.000 0.997 275 G CA 0.324 45.402 45.100 -0.038 0.000 0.658 275 G HN 2.359 nan 8.290 nan 0.000 0.513 276 G N -1.730 107.029 108.800 -0.068 0.000 2.351 276 G HA2 0.340 4.308 3.960 0.012 0.000 0.353 276 G HA3 0.340 4.308 3.960 0.012 0.000 0.353 276 G C 0.598 175.571 174.900 0.120 0.000 1.358 276 G CA -0.116 44.941 45.100 -0.072 0.000 0.995 276 G HN 0.856 nan 8.290 nan 0.000 0.611 277 L N -0.126 121.203 121.223 0.176 0.000 2.017 277 L HA -0.019 4.328 4.340 0.012 0.000 0.208 277 L C 2.944 179.858 176.870 0.073 0.000 1.073 277 L CA 1.647 56.518 54.840 0.052 0.000 0.745 277 L CB -0.428 41.459 42.059 -0.287 0.000 0.894 277 L HN 0.539 nan 8.230 nan 0.000 0.432 278 L N -0.093 121.216 121.223 0.143 0.000 2.017 278 L HA -0.186 4.161 4.340 0.012 0.000 0.208 278 L C 2.516 179.458 176.870 0.120 0.000 1.073 278 L CA 1.859 56.793 54.840 0.157 0.000 0.745 278 L CB -0.695 41.467 42.059 0.171 0.000 0.894 278 L HN 0.069 nan 8.230 nan 0.000 0.432 279 K N -0.127 120.334 120.400 0.101 0.000 2.147 279 K HA 0.005 4.332 4.320 0.012 0.000 0.205 279 K C 2.054 178.746 176.600 0.154 0.000 1.049 279 K CA 1.219 57.572 56.287 0.111 0.000 0.936 279 K CB -0.546 32.001 32.500 0.079 0.000 0.722 279 K HN 0.493 nan 8.250 nan 0.000 0.446 280 A N 1.278 124.167 122.820 0.114 0.000 1.969 280 A HA -0.170 4.157 4.320 0.012 0.000 0.218 280 A C 2.126 179.824 177.584 0.191 0.000 1.169 280 A CA 1.130 53.227 52.037 0.099 0.000 0.635 280 A CB -0.304 18.708 19.000 0.021 0.000 0.810 280 A HN 0.352 nan 8.150 nan 0.000 0.445 281 Q N -0.588 119.308 119.800 0.160 0.000 2.079 281 Q HA -0.151 4.196 4.340 0.012 0.000 0.200 281 Q C 2.328 178.431 176.000 0.173 0.000 0.974 281 Q CA 1.495 57.396 55.803 0.164 0.000 0.840 281 Q CB -0.158 28.660 28.738 0.134 0.000 0.898 281 Q HN 0.633 nan 8.270 nan 0.000 0.430 282 R N -0.553 120.046 120.500 0.165 0.000 2.075 282 R HA -0.162 4.185 4.340 0.012 0.000 0.232 282 R C 1.857 178.260 176.300 0.171 0.000 1.126 282 R CA 1.386 57.566 56.100 0.134 0.000 0.963 282 R CB -0.365 30.003 30.300 0.113 0.000 0.858 282 R HN 0.361 nan 8.270 nan 0.000 0.435 283 W N 1.450 122.762 121.300 0.021 0.000 2.335 283 W HA -0.169 4.496 4.660 0.009 0.000 0.311 283 W C 1.538 178.060 176.519 0.005 0.000 1.213 283 W CA 1.305 58.657 57.345 0.012 0.000 1.274 283 W CB -0.103 29.377 29.460 0.032 0.000 1.148 283 W HN -0.017 nan 8.180 nan 0.000 0.498 284 L N -0.204 121.318 121.223 0.499 0.000 2.376 284 L HA -0.155 4.192 4.340 0.012 0.000 0.219 284 L C 2.248 179.159 176.870 0.069 0.000 1.133 284 L CA 1.226 56.291 54.840 0.376 0.000 0.816 284 L CB -0.882 41.408 42.059 0.384 0.000 0.933 284 L HN -0.079 nan 8.230 nan 0.000 0.449 285 T N -0.181 114.392 114.554 0.030 0.000 2.857 285 T HA -0.092 4.265 4.350 0.012 0.000 0.266 285 T C 1.821 176.408 174.700 -0.189 0.000 1.048 285 T CA 0.910 62.966 62.100 -0.074 0.000 1.139 285 T CB -0.004 68.850 68.868 -0.024 0.000 0.874 285 T HN 0.049 nan 8.240 nan 0.000 0.455 286 L N 1.131 122.239 121.223 -0.193 0.000 2.109 286 L HA 0.190 4.538 4.340 0.012 0.000 0.207 286 L C 2.732 179.385 176.870 -0.363 0.000 1.086 286 L CA 1.178 55.852 54.840 -0.277 0.000 0.760 286 L CB -1.148 40.716 42.059 -0.325 0.000 0.910 286 L HN 0.203 nan 8.230 nan 0.000 0.437 287 A N -0.515 122.080 122.820 -0.376 0.000 1.902 287 A HA -0.246 4.082 4.320 0.012 0.000 0.217 287 A C 2.518 179.704 177.584 -0.663 0.000 1.181 287 A CA 1.786 53.613 52.037 -0.351 0.000 0.623 287 A CB -0.553 18.437 19.000 -0.016 0.000 0.818 287 A HN 0.389 nan 8.150 nan 0.000 0.443 288 R N -0.654 119.200 120.500 -1.078 0.000 2.073 288 R HA -0.141 4.206 4.340 0.012 0.000 0.234 288 R C 2.052 177.828 176.300 -0.873 0.000 1.134 288 R CA 1.821 56.897 56.100 -1.707 0.000 0.952 288 R CB -0.494 29.176 30.300 -1.048 0.000 0.850 288 R HN 0.415 nan 8.270 nan 0.000 0.433 289 L N 0.886 121.810 121.223 -0.498 0.000 2.079 289 L HA -0.061 4.286 4.340 0.012 0.000 0.210 289 L C 2.145 178.868 176.870 -0.245 0.000 1.081 289 L CA 2.185 56.847 54.840 -0.297 0.000 0.752 289 L CB -0.534 41.395 42.059 -0.217 0.000 0.896 289 L HN 0.296 nan 8.230 nan 0.000 0.433 290 A N -0.832 121.826 122.820 -0.269 0.000 2.167 290 A HA -0.032 4.296 4.320 0.012 0.000 0.214 290 A C 1.200 178.721 177.584 -0.105 0.000 1.151 290 A CA 0.724 52.654 52.037 -0.177 0.000 0.735 290 A CB -0.672 18.214 19.000 -0.190 0.000 0.802 290 A HN 0.702 nan 8.150 nan 0.000 0.467 291 N N -1.375 117.248 118.700 -0.129 0.000 2.740 291 N HA -0.140 4.607 4.740 0.012 0.000 0.248 291 N C -0.761 174.920 175.510 0.286 0.000 1.062 291 N CA 0.751 53.891 53.050 0.150 0.000 0.704 291 N CB -1.867 36.698 38.487 0.129 0.000 0.968 291 N HN 0.479 nan 8.380 nan 0.000 0.547 292 L N 0.147 121.528 121.223 0.264 0.000 2.342 292 L HA 0.660 5.007 4.340 0.012 0.000 0.271 292 L C -1.780 175.139 176.870 0.081 0.000 1.008 292 L CA -1.957 52.938 54.840 0.092 0.000 0.818 292 L CB 1.829 43.830 42.059 -0.097 0.000 1.296 292 L HN 0.006 nan 8.230 nan 0.000 0.427 293 P HA 0.131 nan 4.420 nan 0.000 0.272 293 P C -1.114 175.777 177.300 -0.681 0.000 1.223 293 P CA -0.189 62.171 63.100 -1.233 0.000 0.784 293 P CB 1.569 32.709 31.700 -0.933 0.000 0.923 294 V N 3.867 123.346 119.914 -0.726 0.000 2.577 294 V HA 0.392 4.519 4.120 0.012 0.000 0.303 294 V C 0.255 176.380 176.094 0.051 0.000 1.042 294 V CA -0.505 61.776 62.300 -0.032 0.000 0.872 294 V CB 1.731 33.750 31.823 0.327 0.000 0.998 294 V HN 0.394 nan 8.190 nan 0.000 0.423 295 I N 4.029 124.657 120.570 0.097 0.000 2.382 295 I HA 0.371 4.548 4.170 0.012 0.000 0.286 295 I C -0.082 176.114 176.117 0.132 0.000 1.002 295 I CA -0.296 61.088 61.300 0.139 0.000 1.135 295 I CB 1.585 39.653 38.000 0.113 0.000 1.288 295 I HN 0.652 nan 8.210 nan 0.000 0.448 296 C N 6.243 125.620 119.300 0.128 0.000 2.435 296 C HA 0.738 5.206 4.460 0.012 0.000 0.375 296 C C 1.086 176.138 174.990 0.103 0.000 1.281 296 C CA -0.009 59.053 59.018 0.073 0.000 1.963 296 C CB -0.476 27.292 27.740 0.047 0.000 2.490 296 C HN 0.981 nan 8.230 nan 0.000 0.557 297 G N 3.238 112.079 108.800 0.068 0.000 2.849 297 G HA2 0.741 4.708 3.960 0.012 0.000 0.174 297 G HA3 0.741 4.708 3.960 0.012 0.000 0.174 297 G C -0.370 174.553 174.900 0.039 0.000 1.370 297 G CA 0.252 45.393 45.100 0.067 0.000 1.040 297 G HN 1.486 nan 8.290 nan 0.000 0.582 298 C N -3.006 116.294 119.300 -0.000 0.000 3.306 298 C HA 0.725 5.193 4.460 0.012 0.000 0.335 298 C C -0.691 174.266 174.990 -0.055 0.000 1.382 298 C CA -1.072 57.947 59.018 0.002 0.000 1.254 298 C CB 1.070 28.838 27.740 0.047 0.000 1.555 298 C HN 0.487 nan 8.230 nan 0.000 0.463 299 M N 2.745 122.329 119.600 -0.026 0.000 2.628 299 M HA 0.268 4.755 4.480 0.012 0.000 0.327 299 M C 0.140 176.422 176.300 -0.030 0.000 1.223 299 M CA -0.395 54.873 55.300 -0.054 0.000 1.221 299 M CB 0.490 33.088 32.600 -0.004 0.000 1.202 299 M HN 0.702 nan 8.290 nan 0.000 0.473 300 V N 2.766 122.650 119.914 -0.050 0.000 3.266 300 V HA -0.114 4.013 4.120 0.012 0.000 0.279 300 V C 1.086 177.176 176.094 -0.007 0.000 1.206 300 V CA 1.071 63.356 62.300 -0.026 0.000 1.291 300 V CB -1.639 30.142 31.823 -0.070 0.000 0.753 300 V HN 0.971 nan 8.190 nan 0.000 0.385 301 G N 3.356 112.166 108.800 0.017 0.000 2.749 301 G HA2 0.696 4.664 3.960 0.012 0.000 0.300 301 G HA3 0.696 4.664 3.960 0.012 0.000 0.300 301 G C -0.239 174.684 174.900 0.038 0.000 1.352 301 G CA -0.063 45.050 45.100 0.023 0.000 0.789 301 G HN 0.971 nan 8.290 nan 0.000 0.509 302 S N -1.187 114.546 115.700 0.055 0.000 2.634 302 S HA 0.407 4.885 4.470 0.012 0.000 0.254 302 S C 1.877 176.544 174.600 0.111 0.000 1.299 302 S CA 0.747 59.004 58.200 0.094 0.000 0.974 302 S CB 0.600 63.855 63.200 0.092 0.000 1.001 302 S HN 1.621 nan 8.310 nan 0.000 0.584 303 G N -0.444 108.436 108.800 0.132 0.000 2.448 303 G HA2 -0.098 3.869 3.960 0.012 0.000 0.219 303 G HA3 -0.098 3.869 3.960 0.012 0.000 0.219 303 G C 1.190 176.151 174.900 0.103 0.000 1.127 303 G CA 0.789 45.976 45.100 0.145 0.000 0.766 303 G HN 0.617 nan 8.290 nan 0.000 0.552 304 L N 0.389 121.659 121.223 0.078 0.000 2.109 304 L HA 0.125 4.472 4.340 0.012 0.000 0.207 304 L C 2.439 179.323 176.870 0.023 0.000 1.086 304 L CA 1.842 56.713 54.840 0.052 0.000 0.760 304 L CB -0.296 41.796 42.059 0.055 0.000 0.910 304 L HN 0.200 nan 8.230 nan 0.000 0.437 305 E N 0.227 120.451 120.200 0.039 0.000 2.072 305 E HA -0.185 4.172 4.350 0.012 0.000 0.191 305 E C 1.951 178.537 176.600 -0.024 0.000 0.985 305 E CA 1.308 57.717 56.400 0.015 0.000 0.801 305 E CB -0.015 29.714 29.700 0.048 0.000 0.750 305 E HN 0.559 nan 8.360 nan 0.000 0.452 306 A N 0.263 123.109 122.820 0.043 0.000 2.066 306 A HA -0.033 4.294 4.320 0.012 0.000 0.218 306 A C 2.418 180.009 177.584 0.011 0.000 1.157 306 A CA 1.225 53.306 52.037 0.073 0.000 0.670 306 A CB -0.290 18.849 19.000 0.231 0.000 0.804 306 A HN 0.238 nan 8.150 nan 0.000 0.453 307 S N 0.590 116.287 115.700 -0.004 0.000 2.356 307 S HA -0.088 4.389 4.470 0.012 0.000 0.223 307 S C -0.285 174.328 174.600 0.022 0.000 1.032 307 S CA 1.794 60.005 58.200 0.019 0.000 1.005 307 S CB -1.044 62.200 63.200 0.073 0.000 0.867 307 S HN 0.458 nan 8.310 nan 0.000 0.449 308 P HA -0.073 nan 4.420 nan 0.000 0.215 308 P C 1.449 178.655 177.300 -0.157 0.000 1.157 308 P CA 1.543 64.458 63.100 -0.308 0.000 0.874 308 P CB -0.111 30.965 31.700 -1.039 0.000 0.790 309 A N -0.196 122.524 122.820 -0.167 0.000 1.902 309 A HA -0.102 4.225 4.320 0.012 0.000 0.217 309 A C 2.319 179.887 177.584 -0.027 0.000 1.181 309 A CA 2.037 54.033 52.037 -0.068 0.000 0.623 309 A CB -1.630 17.344 19.000 -0.044 0.000 0.818 309 A HN 0.182 nan 8.150 nan 0.000 0.443 310 A N -0.924 121.869 122.820 -0.046 0.000 1.883 310 A HA -0.237 4.090 4.320 0.012 0.000 0.217 310 A C 2.087 179.617 177.584 -0.091 0.000 1.186 310 A CA 1.705 53.681 52.037 -0.100 0.000 0.624 310 A CB -1.003 17.895 19.000 -0.170 0.000 0.822 310 A HN 0.675 nan 8.150 nan 0.000 0.444 311 H N -1.341 117.734 119.070 0.009 0.000 2.353 311 H HA -0.104 4.459 4.556 0.011 0.000 0.300 311 H C 2.134 177.498 175.328 0.060 0.000 1.090 311 H CA 1.857 57.956 56.048 0.085 0.000 1.327 311 H CB -0.316 29.483 29.762 0.062 0.000 1.383 311 H HN 0.431 nan 8.280 nan 0.000 0.508 312 L N 1.025 122.324 121.223 0.126 0.000 2.027 312 L HA -0.110 4.237 4.340 0.012 0.000 0.206 312 L C 2.306 179.215 176.870 0.065 0.000 1.074 312 L CA 1.198 56.088 54.840 0.083 0.000 0.745 312 L CB -0.663 41.422 42.059 0.044 0.000 0.898 312 L HN 0.118 nan 8.230 nan 0.000 0.433 313 L N -0.662 120.580 121.223 0.033 0.000 2.191 313 L HA -0.128 4.219 4.340 0.012 0.000 0.212 313 L C 2.458 179.317 176.870 -0.019 0.000 1.103 313 L CA 0.967 55.817 54.840 0.016 0.000 0.769 313 L CB -0.936 41.123 42.059 -0.001 0.000 0.908 313 L HN 0.387 nan 8.230 nan 0.000 0.438 314 A N -0.493 122.305 122.820 -0.037 0.000 2.030 314 A HA 0.249 4.576 4.320 0.012 0.000 0.215 314 A C 2.383 179.929 177.584 -0.063 0.000 1.164 314 A CA 1.050 53.031 52.037 -0.094 0.000 0.697 314 A CB -0.146 18.749 19.000 -0.174 0.000 0.827 314 A HN 0.331 nan 8.150 nan 0.000 0.457 315 A N -0.167 122.666 122.820 0.021 0.000 1.887 315 A HA 0.101 4.428 4.320 0.012 0.000 0.210 315 A C 1.180 178.805 177.584 0.068 0.000 1.221 315 A CA 0.221 52.294 52.037 0.061 0.000 0.635 315 A CB -0.429 18.660 19.000 0.148 0.000 0.881 315 A HN 0.449 nan 8.150 nan 0.000 0.456 316 N N 0.996 119.750 118.700 0.090 0.000 2.414 316 N HA -0.079 4.669 4.740 0.012 0.000 0.268 316 N C 0.142 175.719 175.510 0.111 0.000 1.286 316 N CA 0.516 53.640 53.050 0.123 0.000 0.896 316 N CB 0.781 39.364 38.487 0.160 0.000 1.093 316 N HN 0.362 nan 8.380 nan 0.000 0.480 317 D N 4.449 124.923 120.400 0.122 0.000 2.149 317 D HA -0.189 4.459 4.640 0.012 0.000 0.198 317 D C 1.588 177.957 176.300 0.115 0.000 0.990 317 D CA 1.309 55.367 54.000 0.096 0.000 0.839 317 D CB -0.023 40.846 40.800 0.116 0.000 0.948 317 D HN 0.689 nan 8.370 nan 0.000 0.460 318 W N 0.616 121.950 121.300 0.057 0.000 2.408 318 W HA -0.073 4.592 4.660 0.008 0.000 0.311 318 W C 1.993 178.598 176.519 0.142 0.000 1.190 318 W CA 0.505 57.911 57.345 0.102 0.000 1.321 318 W CB -0.492 29.066 29.460 0.164 0.000 1.143 318 W HN 0.008 nan 8.180 nan 0.000 0.501 319 I N 1.451 122.159 120.570 0.229 0.000 2.830 319 I HA -0.161 4.016 4.170 0.012 0.000 0.263 319 I C 2.245 178.360 176.117 -0.003 0.000 1.230 319 I CA 1.096 62.522 61.300 0.211 0.000 1.480 319 I CB -0.383 37.775 38.000 0.264 0.000 1.095 319 I HN -0.066 nan 8.210 nan 0.000 0.455 320 A N -0.222 122.537 122.820 -0.103 0.000 2.248 320 A HA -0.164 4.164 4.320 0.012 0.000 0.210 320 A C 1.995 179.382 177.584 -0.328 0.000 1.174 320 A CA 0.922 52.863 52.037 -0.161 0.000 0.750 320 A CB -0.386 18.542 19.000 -0.120 0.000 0.780 320 A HN 0.582 nan 8.150 nan 0.000 0.478 321 Q N -1.520 117.886 119.800 -0.656 0.000 2.398 321 Q HA 0.168 4.516 4.340 0.012 0.000 0.204 321 Q C -0.779 174.594 176.000 -1.044 0.000 0.932 321 Q CA 0.261 55.451 55.803 -1.022 0.000 0.916 321 Q CB 0.272 28.001 28.738 -1.683 0.000 1.024 321 Q HN 0.699 nan 8.270 nan 0.000 0.504 322 F N 0.707 120.571 119.950 -0.144 0.000 2.561 322 F HA 0.446 4.981 4.527 0.012 0.000 0.321 322 F C -2.203 173.578 175.800 -0.032 0.000 1.065 322 F CA -3.407 54.547 58.000 -0.077 0.000 0.934 322 F CB 0.610 39.578 39.000 -0.054 0.000 1.215 322 F HN -0.213 nan 8.300 nan 0.000 0.471 323 P HA 0.126 nan 4.420 nan 0.000 0.272 323 P C -1.091 176.389 177.300 0.300 0.000 1.223 323 P CA -0.166 63.025 63.100 0.153 0.000 0.784 323 P CB 1.217 33.059 31.700 0.237 0.000 0.923 324 Q N 0.852 120.790 119.800 0.229 0.000 2.712 324 Q HA 0.356 4.704 4.340 0.012 0.000 0.267 324 Q C 0.004 176.192 176.000 0.313 0.000 1.062 324 Q CA -0.497 55.463 55.803 0.262 0.000 0.888 324 Q CB 1.221 30.042 28.738 0.138 0.000 1.374 324 Q HN 0.573 nan 8.270 nan 0.000 0.498 325 E N 0.727 121.093 120.200 0.277 0.000 3.521 325 E HA 0.081 4.439 4.350 0.012 0.000 0.183 325 E C -0.840 175.880 176.600 0.200 0.000 0.981 325 E CA -0.028 56.530 56.400 0.264 0.000 1.349 325 E CB 0.230 30.161 29.700 0.385 0.000 1.102 325 E HN 0.442 nan 8.360 nan 0.000 0.449 326 N N 0.758 119.572 118.700 0.190 0.000 2.719 326 N HA 0.273 5.021 4.740 0.012 0.000 0.243 326 N C -0.627 175.066 175.510 0.304 0.000 1.104 326 N CA 0.140 53.303 53.050 0.188 0.000 0.981 326 N CB 0.992 39.561 38.487 0.136 0.000 1.290 326 N HN 0.179 nan 8.380 nan 0.000 0.513 327 A N 1.913 124.865 122.820 0.221 0.000 2.843 327 A HA 0.408 4.735 4.320 0.012 0.000 0.248 327 A C 1.446 178.970 177.584 -0.099 0.000 0.904 327 A CA -0.209 51.854 52.037 0.043 0.000 1.091 327 A CB -0.320 18.641 19.000 -0.065 0.000 1.208 327 A HN 0.571 nan 8.150 nan 0.000 0.476 328 G N 1.552 110.394 108.800 0.069 0.000 2.469 328 G HA2 -0.172 3.795 3.960 0.012 0.000 0.219 328 G HA3 -0.172 3.795 3.960 0.012 0.000 0.219 328 G C -0.324 174.557 174.900 -0.032 0.000 1.150 328 G CA 1.647 46.801 45.100 0.090 0.000 0.763 328 G HN 0.484 nan 8.290 nan 0.000 0.561 329 P HA -0.025 nan 4.420 nan 0.000 0.218 329 P C 1.982 179.200 177.300 -0.137 0.000 1.149 329 P CA 0.623 63.689 63.100 -0.056 0.000 0.817 329 P CB -0.081 31.605 31.700 -0.023 0.000 0.785 330 L N -2.009 118.956 121.223 -0.431 0.000 2.141 330 L HA -0.180 4.168 4.340 0.012 0.000 0.209 330 L C 2.348 179.013 176.870 -0.341 0.000 1.094 330 L CA 1.577 56.164 54.840 -0.422 0.000 0.763 330 L CB -1.041 40.657 42.059 -0.603 0.000 0.908 330 L HN 0.146 nan 8.230 nan 0.000 0.437 331 H N -0.489 118.476 119.070 -0.176 0.000 2.363 331 H HA -0.056 4.507 4.556 0.012 0.000 0.301 331 H C 2.364 177.600 175.328 -0.154 0.000 1.074 331 H CA 1.209 57.168 56.048 -0.149 0.000 1.354 331 H CB 0.167 29.848 29.762 -0.135 0.000 1.397 331 H HN 0.179 nan 8.280 nan 0.000 0.516 332 I N 0.307 120.822 120.570 -0.093 0.000 2.179 332 I HA -0.256 3.921 4.170 0.012 0.000 0.242 332 I C 1.461 177.363 176.117 -0.358 0.000 1.088 332 I CA 1.279 62.422 61.300 -0.261 0.000 1.357 332 I CB -0.179 37.566 38.000 -0.424 0.000 1.051 332 I HN 0.477 nan 8.210 nan 0.000 0.409 333 H N 0.223 119.261 119.070 -0.054 0.000 2.533 333 H HA 0.021 4.584 4.556 0.012 0.000 0.271 333 H C -0.014 175.279 175.328 -0.059 0.000 1.000 333 H CA 0.281 56.298 56.048 -0.052 0.000 1.149 333 H CB -0.453 29.275 29.762 -0.057 0.000 1.375 333 H HN 0.260 nan 8.280 nan 0.000 0.582 334 D N 1.004 121.395 120.400 -0.016 0.000 2.704 334 D HA -0.180 4.467 4.640 0.012 0.000 0.232 334 D C -0.249 176.031 176.300 -0.033 0.000 1.183 334 D CA 0.664 54.644 54.000 -0.033 0.000 0.647 334 D CB -1.277 39.510 40.800 -0.021 0.000 1.013 334 D HN 0.538 nan 8.370 nan 0.000 0.415 335 C N -2.143 117.123 119.300 -0.058 0.000 3.285 335 C HA 0.749 5.216 4.460 0.012 0.000 0.320 335 C C 1.492 176.431 174.990 -0.085 0.000 1.411 335 C CA -1.092 57.898 59.018 -0.047 0.000 1.429 335 C CB 1.078 28.811 27.740 -0.012 0.000 1.812 335 C HN 0.212 nan 8.230 nan 0.000 0.454 336 L N 1.205 122.417 121.223 -0.018 0.000 2.766 336 L HA 0.294 4.641 4.340 0.012 0.000 0.242 336 L C -0.104 176.891 176.870 0.208 0.000 1.136 336 L CA 0.364 55.239 54.840 0.060 0.000 0.933 336 L CB -0.489 41.632 42.059 0.104 0.000 1.241 336 L HN 0.943 nan 8.230 nan 0.000 0.522 337 N N -3.281 115.488 118.700 0.115 0.000 2.484 337 N HA 0.075 4.822 4.740 0.012 0.000 0.269 337 N C 0.308 175.879 175.510 0.101 0.000 1.237 337 N CA -0.235 52.907 53.050 0.153 0.000 0.838 337 N CB 0.908 39.470 38.487 0.125 0.000 1.593 337 N HN -0.121 nan 8.380 nan 0.000 0.485 338 S N 0.159 115.960 115.700 0.168 0.000 2.515 338 S HA -0.152 4.326 4.470 0.012 0.000 0.231 338 S C 1.431 176.059 174.600 0.046 0.000 0.987 338 S CA 0.567 58.839 58.200 0.120 0.000 0.936 338 S CB -0.535 62.819 63.200 0.256 0.000 0.766 338 S HN 0.755 nan 8.310 nan 0.000 0.528 339 R N 1.544 122.068 120.500 0.040 0.000 2.193 339 R HA 0.038 4.386 4.340 0.012 0.000 0.229 339 R C 0.495 176.790 176.300 -0.009 0.000 1.110 339 R CA 1.524 57.629 56.100 0.009 0.000 0.988 339 R CB -0.702 29.601 30.300 0.007 0.000 0.871 339 R HN 0.272 nan 8.270 nan 0.000 0.458 340 D N 0.846 121.242 120.400 -0.007 0.000 2.325 340 D HA 0.169 4.816 4.640 0.012 0.000 0.234 340 D C -0.121 176.145 176.300 -0.056 0.000 1.122 340 D CA 0.361 54.349 54.000 -0.020 0.000 0.850 340 D CB 0.205 41.003 40.800 -0.004 0.000 0.921 340 D HN 0.311 nan 8.370 nan 0.000 0.513 341 I N 1.208 121.719 120.570 -0.099 0.000 2.382 341 I HA 0.103 4.280 4.170 0.012 0.000 0.286 341 I C 0.141 176.142 176.117 -0.194 0.000 1.002 341 I CA -0.483 60.673 61.300 -0.240 0.000 1.135 341 I CB 1.738 39.528 38.000 -0.350 0.000 1.288 341 I HN -0.242 nan 8.210 nan 0.000 0.448 342 D N 2.689 122.983 120.400 -0.177 0.000 2.520 342 D HA -0.009 4.639 4.640 0.012 0.000 0.223 342 D C 0.468 176.720 176.300 -0.079 0.000 1.186 342 D CA -0.025 53.915 54.000 -0.099 0.000 0.821 342 D CB 0.167 40.936 40.800 -0.052 0.000 1.072 342 D HN 0.394 nan 8.370 nan 0.000 0.518 343 N N 0.322 118.960 118.700 -0.103 0.000 2.599 343 N HA 0.105 4.853 4.740 0.012 0.000 0.309 343 N C -1.249 174.303 175.510 0.071 0.000 1.743 343 N CA -0.237 52.813 53.050 -0.001 0.000 0.918 343 N CB 0.524 39.043 38.487 0.053 0.000 1.339 343 N HN 0.003 nan 8.380 nan 0.000 0.493 344 D N 0.235 120.634 120.400 -0.001 0.000 2.277 344 D HA 0.173 4.820 4.640 0.012 0.000 0.250 344 D C 1.932 178.282 176.300 0.082 0.000 1.032 344 D CA -0.673 53.395 54.000 0.114 0.000 0.947 344 D CB 1.401 42.240 40.800 0.065 0.000 1.159 344 D HN 0.275 nan 8.370 nan 0.000 0.460 345 I N -0.374 120.254 120.570 0.096 0.000 2.700 345 I HA 0.111 4.289 4.170 0.012 0.000 0.261 345 I C 0.660 176.810 176.117 0.054 0.000 1.219 345 I CA 0.254 61.593 61.300 0.065 0.000 1.463 345 I CB -0.327 37.710 38.000 0.062 0.000 1.092 345 I HN 0.144 nan 8.210 nan 0.000 0.452 346 A N 1.402 124.258 122.820 0.060 0.000 2.276 346 A HA 0.527 4.854 4.320 0.012 0.000 0.300 346 A C 0.975 178.578 177.584 0.032 0.000 1.235 346 A CA -0.547 51.519 52.037 0.049 0.000 0.867 346 A CB 0.583 19.621 19.000 0.064 0.000 1.137 346 A HN 0.424 nan 8.150 nan 0.000 0.527 347 L N 1.597 122.835 121.223 0.025 0.000 2.141 347 L HA -0.087 4.260 4.340 0.012 0.000 0.209 347 L C 0.731 177.608 176.870 0.011 0.000 1.094 347 L CA 0.952 55.800 54.840 0.014 0.000 0.763 347 L CB -0.284 41.783 42.059 0.013 0.000 0.908 347 L HN 0.892 nan 8.230 nan 0.000 0.437 348 N N -0.522 118.190 118.700 0.021 0.000 2.898 348 N HA 0.178 4.926 4.740 0.012 0.000 0.245 348 N C -0.795 174.739 175.510 0.039 0.000 1.185 348 N CA -0.379 52.684 53.050 0.022 0.000 0.879 348 N CB 0.457 38.955 38.487 0.019 0.000 1.157 348 N HN -0.232 nan 8.380 nan 0.000 0.503 349 V N 2.002 121.944 119.914 0.048 0.000 2.673 349 V HA 0.131 4.258 4.120 0.012 0.000 0.303 349 V C -1.655 174.504 176.094 0.108 0.000 1.046 349 V CA -0.777 61.580 62.300 0.095 0.000 1.126 349 V CB 0.097 31.980 31.823 0.100 0.000 0.934 349 V HN 0.451 nan 8.190 nan 0.000 0.487 350 P HA 0.052 nan 4.420 nan 0.000 0.266 350 P C -0.225 177.084 177.300 0.015 0.000 1.193 350 P CA -0.138 62.971 63.100 0.014 0.000 0.770 350 P CB 0.348 32.008 31.700 -0.066 0.000 0.836 351 R N 2.777 123.252 120.500 -0.043 0.000 2.370 351 R HA 0.228 4.575 4.340 0.012 0.000 0.309 351 R C -1.001 175.279 176.300 -0.033 0.000 1.059 351 R CA 0.068 56.171 56.100 0.005 0.000 0.981 351 R CB -0.407 29.845 30.300 -0.080 0.000 0.972 351 R HN 0.320 nan 8.270 nan 0.000 0.437 352 F N 3.583 123.602 119.950 0.116 0.000 2.347 352 F HA 0.318 4.853 4.527 0.014 0.000 0.366 352 F C 0.049 175.910 175.800 0.102 0.000 1.107 352 F CA -0.350 57.724 58.000 0.123 0.000 1.058 352 F CB 1.495 40.557 39.000 0.103 0.000 1.236 352 F HN 0.528 nan 8.300 nan 0.000 0.456 353 E N 1.427 121.780 120.200 0.255 0.000 2.321 353 E HA 0.475 4.833 4.350 0.012 0.000 0.278 353 E C 0.387 177.072 176.600 0.142 0.000 0.902 353 E CA -0.426 56.075 56.400 0.168 0.000 0.758 353 E CB 1.878 31.649 29.700 0.118 0.000 1.213 353 E HN 0.730 nan 8.360 nan 0.000 0.426 354 G N 2.438 111.259 108.800 0.036 0.000 2.258 354 G HA2 -0.246 3.722 3.960 0.012 0.000 0.274 354 G HA3 -0.246 3.722 3.960 0.012 0.000 0.274 354 G C 0.889 175.716 174.900 -0.122 0.000 1.021 354 G CA 0.777 45.886 45.100 0.015 0.000 0.798 354 G HN 1.585 nan 8.290 nan 0.000 0.507 355 G N -2.879 105.581 108.800 -0.567 0.000 2.143 355 G HA2 -0.206 3.761 3.960 0.012 0.000 0.249 355 G HA3 -0.206 3.761 3.960 0.012 0.000 0.249 355 G C 0.130 174.619 174.900 -0.686 0.000 0.981 355 G CA 0.795 45.199 45.100 -1.159 0.000 0.665 355 G HN 1.340 nan 8.290 nan 0.000 0.528 356 Y N -1.591 118.551 120.300 -0.264 0.000 2.524 356 Y HA 0.727 5.284 4.550 0.011 0.000 0.344 356 Y C 0.075 175.827 175.900 -0.247 0.000 1.012 356 Y CA -1.268 56.687 58.100 -0.242 0.000 1.068 356 Y CB 1.970 40.234 38.460 -0.327 0.000 1.249 356 Y HN 0.266 nan 8.280 nan 0.000 0.468 357 L N 2.634 123.717 121.223 -0.233 0.000 2.341 357 L HA 0.571 4.918 4.340 0.012 0.000 0.278 357 L C -2.061 174.553 176.870 -0.426 0.000 1.005 357 L CA -0.932 53.665 54.840 -0.406 0.000 0.818 357 L CB 0.623 42.420 42.059 -0.435 0.000 1.259 357 L HN 0.498 nan 8.230 nan 0.000 0.418 358 Y N 5.907 126.026 120.300 -0.301 0.000 2.328 358 Y HA 0.567 5.124 4.550 0.012 0.000 0.336 358 Y C -2.079 173.680 175.900 -0.235 0.000 0.960 358 Y CA -2.071 55.901 58.100 -0.214 0.000 1.134 358 Y CB 1.404 39.767 38.460 -0.161 0.000 1.166 358 Y HN 0.532 nan 8.280 nan 0.000 0.464 359 P HA 0.047 nan 4.420 nan 0.000 0.275 359 P C -0.769 176.496 177.300 -0.058 0.000 1.228 359 P CA -0.204 62.789 63.100 -0.178 0.000 0.786 359 P CB 1.080 32.614 31.700 -0.277 0.000 0.927 360 N N 1.070 119.730 118.700 -0.066 0.000 2.415 360 N HA 0.010 4.757 4.740 0.012 0.000 0.248 360 N C 0.465 176.056 175.510 0.135 0.000 1.271 360 N CA -0.142 52.930 53.050 0.036 0.000 0.913 360 N CB 0.411 38.928 38.487 0.050 0.000 1.129 360 N HN 0.431 nan 8.380 nan 0.000 0.444 361 D N 0.110 120.590 120.400 0.134 0.000 2.440 361 D HA 0.097 4.744 4.640 0.012 0.000 0.216 361 D C 0.801 177.146 176.300 0.075 0.000 1.150 361 D CA -0.027 54.076 54.000 0.172 0.000 0.832 361 D CB 0.346 41.253 40.800 0.178 0.000 0.992 361 D HN 0.523 nan 8.370 nan 0.000 0.502 362 G N 1.704 110.539 108.800 0.059 0.000 2.616 362 G HA2 0.332 4.299 3.960 0.012 0.000 0.268 362 G HA3 0.332 4.299 3.960 0.012 0.000 0.268 362 G C -2.545 172.351 174.900 -0.007 0.000 1.213 362 G CA -0.812 44.304 45.100 0.026 0.000 0.926 362 G HN -0.119 nan 8.290 nan 0.000 0.523 363 P HA 0.266 nan 4.420 nan 0.000 0.269 363 P C 1.038 178.298 177.300 -0.067 0.000 1.215 363 P CA 1.280 64.352 63.100 -0.047 0.000 0.780 363 P CB 0.668 32.353 31.700 -0.026 0.000 0.898 364 G N 1.173 109.904 108.800 -0.114 0.000 2.574 364 G HA2 -0.321 3.646 3.960 0.012 0.000 0.286 364 G HA3 -0.321 3.646 3.960 0.012 0.000 0.286 364 G C 0.794 175.579 174.900 -0.193 0.000 1.212 364 G CA 0.226 45.242 45.100 -0.139 0.000 0.979 364 G HN 0.494 nan 8.290 nan 0.000 0.557 365 L N 2.131 123.286 121.223 -0.114 0.000 2.465 365 L HA 0.303 4.650 4.340 0.012 0.000 0.224 365 L C 2.345 179.311 176.870 0.160 0.000 1.145 365 L CA 1.084 55.907 54.840 -0.029 0.000 0.834 365 L CB -0.632 41.431 42.059 0.006 0.000 0.944 365 L HN 2.031 nan 8.230 nan 0.000 0.451 366 G N 0.875 109.717 108.800 0.071 0.000 2.198 366 G HA2 -0.242 3.725 3.960 0.012 0.000 0.257 366 G HA3 -0.242 3.725 3.960 0.012 0.000 0.257 366 G C -0.003 174.935 174.900 0.062 0.000 1.042 366 G CA -0.159 44.988 45.100 0.078 0.000 0.791 366 G HN 0.171 nan 8.290 nan 0.000 0.502 367 I N 0.171 120.769 120.570 0.046 0.000 2.465 367 I HA 0.429 4.606 4.170 0.012 0.000 0.291 367 I C -0.303 175.829 176.117 0.027 0.000 1.014 367 I CA -0.997 60.328 61.300 0.040 0.000 1.093 367 I CB 1.825 39.852 38.000 0.046 0.000 1.267 367 I HN 0.016 nan 8.210 nan 0.000 0.431 368 E N 6.497 126.713 120.200 0.026 0.000 2.145 368 E HA 0.446 4.803 4.350 0.012 0.000 0.270 368 E C -0.625 175.989 176.600 0.023 0.000 0.906 368 E CA -0.703 55.709 56.400 0.020 0.000 0.761 368 E CB 2.527 32.237 29.700 0.017 0.000 1.116 368 E HN 0.435 nan 8.360 nan 0.000 0.408 369 L N 2.683 123.920 121.223 0.023 0.000 2.371 369 L HA 0.165 4.512 4.340 0.012 0.000 0.272 369 L C 0.942 177.828 176.870 0.026 0.000 1.124 369 L CA -0.431 54.426 54.840 0.027 0.000 0.816 369 L CB 0.447 42.523 42.059 0.027 0.000 1.129 369 L HN 0.303 nan 8.230 nan 0.000 0.448 370 N N 2.655 121.373 118.700 0.029 0.000 2.663 370 N HA -0.007 4.741 4.740 0.012 0.000 0.250 370 N C 0.798 176.325 175.510 0.028 0.000 1.129 370 N CA -0.066 53.000 53.050 0.026 0.000 0.995 370 N CB 0.607 39.111 38.487 0.027 0.000 1.324 370 N HN 0.510 nan 8.380 nan 0.000 0.512 371 E N 1.405 121.621 120.200 0.027 0.000 2.171 371 E HA -0.204 4.154 4.350 0.012 0.000 0.197 371 E C 0.689 177.306 176.600 0.028 0.000 0.997 371 E CA 1.205 57.622 56.400 0.029 0.000 0.810 371 E CB 0.180 29.898 29.700 0.029 0.000 0.738 371 E HN 0.699 nan 8.360 nan 0.000 0.467 372 D N 0.897 121.312 120.400 0.024 0.000 2.117 372 D HA -0.155 4.493 4.640 0.012 0.000 0.198 372 D C 2.163 178.478 176.300 0.024 0.000 0.982 372 D CA 0.437 54.450 54.000 0.022 0.000 0.828 372 D CB -0.664 40.147 40.800 0.019 0.000 0.967 372 D HN 0.140 nan 8.370 nan 0.000 0.464 373 L N 1.126 122.365 121.223 0.027 0.000 2.093 373 L HA -0.084 4.263 4.340 0.012 0.000 0.208 373 L C 2.266 179.155 176.870 0.032 0.000 1.085 373 L CA 1.081 55.939 54.840 0.030 0.000 0.755 373 L CB -0.391 41.689 42.059 0.036 0.000 0.904 373 L HN -0.141 nan 8.230 nan 0.000 0.435 374 V N 0.029 119.963 119.914 0.033 0.000 2.287 374 V HA -0.316 3.811 4.120 0.012 0.000 0.248 374 V C 2.750 178.863 176.094 0.031 0.000 1.053 374 V CA 2.167 64.488 62.300 0.035 0.000 1.027 374 V CB -0.718 31.128 31.823 0.037 0.000 0.646 374 V HN 0.456 nan 8.190 nan 0.000 0.447 375 R N -0.382 120.135 120.500 0.029 0.000 2.105 375 R HA -0.120 4.227 4.340 0.012 0.000 0.239 375 R C 2.512 178.825 176.300 0.022 0.000 1.135 375 R CA 1.400 57.515 56.100 0.025 0.000 0.967 375 R CB -0.294 30.020 30.300 0.023 0.000 0.861 375 R HN 0.498 nan 8.270 nan 0.000 0.442 376 R N 0.242 120.756 120.500 0.022 0.000 2.148 376 R HA -0.016 4.332 4.340 0.012 0.000 0.223 376 R C 1.832 178.144 176.300 0.020 0.000 1.088 376 R CA 0.785 56.897 56.100 0.020 0.000 0.985 376 R CB -0.020 30.292 30.300 0.020 0.000 0.880 376 R HN 0.242 nan 8.270 nan 0.000 0.451 377 L N 1.056 122.293 121.223 0.023 0.000 2.592 377 L HA 0.106 4.453 4.340 0.012 0.000 0.227 377 L C 0.287 177.169 176.870 0.021 0.000 1.127 377 L CA -0.264 54.590 54.840 0.022 0.000 0.884 377 L CB 0.353 42.427 42.059 0.026 0.000 1.065 377 L HN -0.119 nan 8.230 nan 0.000 0.457 378 V N 1.066 120.993 119.914 0.022 0.000 2.557 378 V HA -0.106 4.021 4.120 0.012 0.000 0.301 378 V C 0.881 176.985 176.094 0.017 0.000 1.026 378 V CA 0.378 62.691 62.300 0.021 0.000 1.137 378 V CB 0.435 32.271 31.823 0.021 0.000 0.917 378 V HN 0.281 nan 8.190 nan 0.000 0.484 379 T N 8.927 123.491 114.554 0.017 0.000 2.866 379 T HA 0.061 4.418 4.350 0.012 0.000 0.293 379 T C -2.133 172.574 174.700 0.013 0.000 1.005 379 T CA -0.353 61.756 62.100 0.014 0.000 1.162 379 T CB 0.153 69.030 68.868 0.015 0.000 0.968 379 T HN 0.543 nan 8.240 nan 0.000 0.530 380 P HA 0.166 nan 4.420 nan 0.000 0.261 380 P C 1.072 178.378 177.300 0.010 0.000 1.183 380 P CA 0.942 64.048 63.100 0.010 0.000 0.761 380 P CB 0.171 31.876 31.700 0.009 0.000 0.785 381 G N 1.924 110.729 108.800 0.009 0.000 2.199 381 G HA2 -0.238 3.730 3.960 0.012 0.000 0.254 381 G HA3 -0.238 3.730 3.960 0.012 0.000 0.254 381 G C 0.162 175.068 174.900 0.009 0.000 0.982 381 G CA -0.027 45.078 45.100 0.009 0.000 0.632 381 G HN 0.538 nan 8.290 nan 0.000 0.529 382 K N -0.064 120.343 120.400 0.011 0.000 2.313 382 K HA 0.878 5.205 4.320 0.012 0.000 0.235 382 K C -0.146 176.461 176.600 0.012 0.000 1.035 382 K CA -0.195 56.099 56.287 0.012 0.000 0.868 382 K CB 2.204 34.712 32.500 0.013 0.000 1.232 382 K HN 0.770 nan 8.250 nan 0.000 0.459 383 A N 0.272 123.100 122.820 0.013 0.000 2.587 383 A HA 0.717 5.045 4.320 0.012 0.000 0.293 383 A C -1.372 176.222 177.584 0.017 0.000 1.087 383 A CA -0.740 51.305 52.037 0.014 0.000 0.692 383 A CB 1.364 20.370 19.000 0.011 0.000 1.291 383 A HN 0.702 nan 8.150 nan 0.000 0.407 384 A N 0.428 123.261 122.820 0.020 0.000 2.425 384 A HA 0.599 4.926 4.320 0.012 0.000 0.242 384 A C 0.482 178.078 177.584 0.020 0.000 1.077 384 A CA 0.235 52.287 52.037 0.026 0.000 0.781 384 A CB 0.132 19.151 19.000 0.032 0.000 1.020 384 A HN 0.948 nan 8.150 nan 0.000 0.494 385 R N 0.961 121.476 120.500 0.024 0.000 2.599 385 R HA 0.636 4.983 4.340 0.012 0.000 0.295 385 R C -1.843 174.469 176.300 0.021 0.000 0.963 385 R CA -0.413 55.697 56.100 0.017 0.000 0.883 385 R CB 1.718 32.027 30.300 0.015 0.000 1.171 385 R HN 0.516 nan 8.270 nan 0.000 0.450 386 V N 4.220 124.138 119.914 0.007 0.000 2.735 386 V HA 0.550 4.677 4.120 0.012 0.000 0.310 386 V C -0.860 175.230 176.094 -0.006 0.000 1.061 386 V CA -0.761 61.539 62.300 0.001 0.000 0.913 386 V CB 2.129 33.937 31.823 -0.024 0.000 1.005 386 V HN 0.529 nan 8.190 nan 0.000 0.428 387 V N 3.087 123.001 119.914 -0.000 0.000 2.638 387 V HA 0.761 4.888 4.120 0.012 0.000 0.306 387 V C 0.065 176.156 176.094 -0.005 0.000 1.052 387 V CA -0.331 61.966 62.300 -0.004 0.000 0.885 387 V CB 2.139 33.963 31.823 0.003 0.000 0.999 387 V HN 1.072 nan 8.190 nan 0.000 0.424 388 T N 0.000 114.546 114.554 -0.013 0.000 3.816 388 T HA 0.000 4.357 4.350 0.012 0.000 0.228 388 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 388 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 388 T HN 0.000 nan 8.240 nan 0.000 0.658