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 2b9w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISKDSRIAI IGAGPAGLAA GMYLEQAGFH DYTILERTDH VGGKCHSPNY DATA SEQUENCE HGRRYEMGAI MGVPSYDTIQ EIMDRTGDKV DGPKLRREFL HEDGEIYVPE DATA SEQUENCE KDPVRGPQVM AAVQKLGQLL ATKYQGYDAN GHYNKVHEDL MLPFDEFLAL DATA SEQUENCE NGCEAARDLW INPFTAFGYG HFDNVPAAYV LKYLDFVTMM SFAKGDLWTW DATA SEQUENCE ADGTQAMFEH LNATLEHPAE RNVDITRITR EDGKVHIHTT DWDRESDVLV DATA SEQUENCE LTVPLEKFLD YSDADDDERE YFSKIIHQQY MVDACLVKEY PTISGYVPDN DATA SEQUENCE MRPERLGHVM VYYHRWADDP HQIITTYLLR NHPDYADKTQ EECRQMVLDD DATA SEQUENCE METFGHPVEK IIEEQTWYYF PHVSSEDYKA GWYEKVEGMQ GRRNTFYAGE DATA SEQUENCE IMSFGNFDEV CHYSKDLVTR FFV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.246 58.200 0.077 0.000 1.107 2 S CB 0.000 63.240 63.200 0.066 0.000 0.593 3 I N 2.635 123.270 120.570 0.107 0.000 2.569 3 I HA 0.480 4.648 4.170 -0.003 0.000 0.296 3 I C 0.093 176.403 176.117 0.321 0.000 1.028 3 I CA -0.767 60.607 61.300 0.124 0.000 1.082 3 I CB 2.162 40.083 38.000 -0.131 0.000 1.264 3 I HN 0.248 nan 8.210 nan 0.000 0.429 4 S N 5.057 120.893 115.700 0.228 0.000 2.528 4 S HA 0.217 4.685 4.470 -0.003 0.000 0.277 4 S C 0.896 175.601 174.600 0.175 0.000 1.297 4 S CA -0.633 57.660 58.200 0.156 0.000 1.052 4 S CB 1.196 64.450 63.200 0.090 0.000 0.917 4 S HN 0.530 nan 8.310 nan 0.000 0.492 5 K N 2.378 122.709 120.400 -0.115 0.000 2.211 5 K HA -0.136 4.183 4.320 -0.003 0.000 0.204 5 K C 1.402 177.988 176.600 -0.024 0.000 1.047 5 K CA 1.600 57.652 56.287 -0.392 0.000 0.935 5 K CB -0.566 31.669 32.500 -0.441 0.000 0.728 5 K HN 0.932 nan 8.250 nan 0.000 0.452 6 D N 0.261 120.686 120.400 0.043 0.000 2.363 6 D HA -0.050 4.588 4.640 -0.003 0.000 0.220 6 D C -0.076 176.299 176.300 0.124 0.000 0.994 6 D CA 0.050 54.097 54.000 0.078 0.000 0.890 6 D CB -0.078 40.753 40.800 0.051 0.000 0.906 6 D HN -0.192 nan 8.370 nan 0.000 0.530 7 S N 0.717 116.532 115.700 0.190 0.000 2.558 7 S HA 0.089 4.557 4.470 -0.003 0.000 0.288 7 S C 0.363 175.076 174.600 0.187 0.000 1.318 7 S CA -0.375 57.942 58.200 0.196 0.000 1.056 7 S CB 0.751 64.104 63.200 0.255 0.000 0.853 7 S HN 0.195 nan 8.310 nan 0.000 0.505 8 R N 2.193 122.770 120.500 0.127 0.000 2.248 8 R HA 0.282 4.620 4.340 -0.003 0.000 0.337 8 R C -0.606 175.769 176.300 0.125 0.000 1.085 8 R CA 0.106 56.262 56.100 0.092 0.000 0.934 8 R CB -0.123 30.200 30.300 0.039 0.000 1.034 8 R HN 0.528 nan 8.270 nan 0.000 0.465 9 I N 2.456 123.120 120.570 0.157 0.000 2.312 9 I HA 0.280 4.449 4.170 -0.003 0.000 0.290 9 I C 0.255 176.460 176.117 0.148 0.000 1.008 9 I CA -0.537 60.873 61.300 0.182 0.000 1.226 9 I CB 1.729 39.857 38.000 0.213 0.000 1.371 9 I HN 0.542 nan 8.210 nan 0.000 0.468 10 A N 8.212 131.112 122.820 0.134 0.000 2.252 10 A HA 0.709 5.028 4.320 -0.003 0.000 0.309 10 A C -0.388 177.270 177.584 0.123 0.000 1.285 10 A CA -0.364 51.748 52.037 0.125 0.000 0.900 10 A CB 0.125 19.201 19.000 0.126 0.000 1.157 10 A HN 0.707 nan 8.150 nan 0.000 0.536 11 I N 4.098 124.740 120.570 0.120 0.000 2.339 11 I HA 0.260 4.428 4.170 -0.003 0.000 0.290 11 I C -0.585 175.589 176.117 0.094 0.000 0.994 11 I CA -0.492 60.862 61.300 0.089 0.000 1.191 11 I CB 1.369 39.410 38.000 0.068 0.000 1.343 11 I HN 0.418 nan 8.210 nan 0.000 0.458 12 I N 5.699 126.316 120.570 0.079 0.000 2.312 12 I HA 0.583 4.751 4.170 -0.003 0.000 0.290 12 I C 0.608 176.760 176.117 0.059 0.000 1.008 12 I CA -0.324 61.025 61.300 0.082 0.000 1.226 12 I CB 0.209 38.272 38.000 0.105 0.000 1.371 12 I HN 0.806 nan 8.210 nan 0.000 0.468 13 G N 4.639 113.468 108.800 0.049 0.000 3.055 13 G HA2 0.193 4.152 3.960 -0.003 0.000 0.685 13 G HA3 0.193 4.152 3.960 -0.003 0.000 0.685 13 G C -0.378 174.537 174.900 0.026 0.000 1.212 13 G CA -0.383 44.734 45.100 0.027 0.000 0.822 13 G HN 0.939 nan 8.290 nan 0.000 0.610 14 A N 1.552 124.379 122.820 0.012 0.000 2.842 14 A HA 0.776 5.095 4.320 -0.003 0.000 0.298 14 A C 1.361 178.937 177.584 -0.014 0.000 1.293 14 A CA 1.076 53.123 52.037 0.018 0.000 0.959 14 A CB -0.235 18.786 19.000 0.035 0.000 1.119 14 A HN 2.118 nan 8.150 nan 0.000 0.564 15 G N -0.032 108.742 108.800 -0.043 0.000 2.553 15 G HA2 0.401 4.360 3.960 -0.003 0.000 0.278 15 G HA3 0.401 4.360 3.960 -0.003 0.000 0.278 15 G C -1.275 173.497 174.900 -0.213 0.000 1.349 15 G CA -1.036 43.987 45.100 -0.127 0.000 1.037 15 G HN 0.127 nan 8.290 nan 0.000 0.508 16 P HA -0.150 nan 4.420 nan 0.000 0.216 16 P C 2.029 179.286 177.300 -0.071 0.000 1.150 16 P CA 2.332 65.122 63.100 -0.518 0.000 0.843 16 P CB 0.114 31.419 31.700 -0.658 0.000 0.787 17 A N -0.527 122.276 122.820 -0.029 0.000 1.898 17 A HA -0.028 4.290 4.320 -0.003 0.000 0.216 17 A C 2.464 180.085 177.584 0.062 0.000 1.181 17 A CA 1.980 54.054 52.037 0.062 0.000 0.620 17 A CB -1.736 17.305 19.000 0.069 0.000 0.819 17 A HN 0.289 nan 8.150 nan 0.000 0.442 18 G N -0.363 108.456 108.800 0.030 0.000 2.408 18 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.215 18 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.215 18 G C 1.538 176.451 174.900 0.022 0.000 1.156 18 G CA 0.805 45.922 45.100 0.028 0.000 0.793 18 G HN 0.402 nan 8.290 nan 0.000 0.535 19 L N 0.770 122.018 121.223 0.041 0.000 2.046 19 L HA -0.083 4.256 4.340 -0.003 0.000 0.208 19 L C 3.371 180.270 176.870 0.048 0.000 1.077 19 L CA 1.118 55.997 54.840 0.065 0.000 0.747 19 L CB -0.390 41.752 42.059 0.137 0.000 0.896 19 L HN 0.300 nan 8.230 nan 0.000 0.432 20 A N -0.060 122.824 122.820 0.107 0.000 1.930 20 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 20 A C 2.555 180.217 177.584 0.131 0.000 1.175 20 A CA 1.521 53.660 52.037 0.170 0.000 0.627 20 A CB -0.619 18.558 19.000 0.295 0.000 0.815 20 A HN 0.388 nan 8.150 nan 0.000 0.443 21 A N -0.257 122.586 122.820 0.038 0.000 1.883 21 A HA 0.079 4.398 4.320 -0.003 0.000 0.217 21 A C 2.448 179.884 177.584 -0.248 0.000 1.186 21 A CA 2.044 54.031 52.037 -0.084 0.000 0.624 21 A CB -1.500 17.441 19.000 -0.099 0.000 0.822 21 A HN 0.746 nan 8.150 nan 0.000 0.444 22 G N -0.551 108.066 108.800 -0.305 0.000 2.440 22 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.218 22 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.218 22 G C 1.682 176.238 174.900 -0.573 0.000 1.154 22 G CA 1.425 46.120 45.100 -0.675 0.000 0.767 22 G HN 0.558 nan 8.290 nan 0.000 0.552 23 M N -0.895 118.514 119.600 -0.317 0.000 2.065 23 M HA -0.086 4.392 4.480 -0.003 0.000 0.259 23 M C 2.396 178.465 176.300 -0.386 0.000 1.069 23 M CA 1.620 56.716 55.300 -0.341 0.000 1.110 23 M CB -0.185 32.165 32.600 -0.416 0.000 1.328 23 M HN 0.276 nan 8.290 nan 0.000 0.405 24 Y N 0.471 120.675 120.300 -0.160 0.000 2.337 24 Y HA -0.031 4.518 4.550 -0.002 0.000 0.293 24 Y C 2.085 177.874 175.900 -0.185 0.000 1.123 24 Y CA 1.126 59.142 58.100 -0.140 0.000 1.201 24 Y CB -0.495 37.891 38.460 -0.124 0.000 1.011 24 Y HN 0.220 nan 8.280 nan 0.000 0.545 25 L N -0.084 121.023 121.223 -0.194 0.000 1.989 25 L HA -0.259 4.080 4.340 -0.003 0.000 0.211 25 L C 2.547 179.390 176.870 -0.046 0.000 1.071 25 L CA 1.938 56.633 54.840 -0.243 0.000 0.749 25 L CB -0.513 41.284 42.059 -0.437 0.000 0.890 25 L HN 0.245 nan 8.230 nan 0.000 0.431 26 E N -0.018 120.088 120.200 -0.157 0.000 2.058 26 E HA -0.294 4.055 4.350 -0.003 0.000 0.194 26 E C 2.150 178.701 176.600 -0.083 0.000 0.997 26 E CA 1.514 57.871 56.400 -0.073 0.000 0.801 26 E CB -0.012 29.708 29.700 0.033 0.000 0.746 26 E HN 0.523 nan 8.360 nan 0.000 0.450 27 Q N -0.707 119.063 119.800 -0.051 0.000 2.364 27 Q HA -0.051 4.288 4.340 -0.003 0.000 0.207 27 Q C 1.649 177.679 176.000 0.050 0.000 0.970 27 Q CA 0.894 56.696 55.803 -0.001 0.000 0.888 27 Q CB 0.132 28.858 28.738 -0.020 0.000 0.951 27 Q HN 0.282 nan 8.270 nan 0.000 0.469 28 A N -0.337 122.538 122.820 0.092 0.000 2.275 28 A HA 0.361 4.680 4.320 -0.003 0.000 0.212 28 A C 1.373 179.018 177.584 0.102 0.000 1.201 28 A CA 0.668 52.809 52.037 0.173 0.000 0.843 28 A CB 0.043 19.228 19.000 0.309 0.000 0.873 28 A HN 0.402 nan 8.150 nan 0.000 0.492 29 G N -1.741 107.025 108.800 -0.058 0.000 2.159 29 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.227 29 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.227 29 G C -0.090 174.544 174.900 -0.444 0.000 0.986 29 G CA -0.082 44.866 45.100 -0.253 0.000 0.651 29 G HN 0.360 nan 8.290 nan 0.000 0.523 30 F N 2.276 122.089 119.950 -0.228 0.000 2.406 30 F HA 0.449 4.974 4.527 -0.003 0.000 0.358 30 F C 1.487 177.267 175.800 -0.033 0.000 1.161 30 F CA -0.601 57.363 58.000 -0.060 0.000 1.185 30 F CB 0.496 39.503 39.000 0.011 0.000 1.421 30 F HN 0.125 nan 8.300 nan 0.000 0.576 31 H N 0.222 119.466 119.070 0.290 0.000 2.539 31 H HA 0.024 4.578 4.556 -0.002 0.000 0.269 31 H C 0.330 175.787 175.328 0.214 0.000 0.980 31 H CA 0.381 56.598 56.048 0.281 0.000 1.152 31 H CB 0.391 30.245 29.762 0.152 0.000 1.407 31 H HN 0.430 nan 8.280 nan 0.000 0.564 32 D N 0.997 121.548 120.400 0.252 0.000 3.088 32 D HA 0.026 4.665 4.640 -0.003 0.000 0.310 32 D C -0.420 175.898 176.300 0.031 0.000 1.351 32 D CA -0.605 53.417 54.000 0.037 0.000 0.921 32 D CB -0.559 40.278 40.800 0.062 0.000 1.045 32 D HN 0.256 nan 8.370 nan 0.000 0.504 33 Y N -1.606 118.701 120.300 0.010 0.000 2.496 33 Y HA 0.773 5.322 4.550 -0.002 0.000 0.331 33 Y C -0.380 175.465 175.900 -0.092 0.000 1.140 33 Y CA -0.990 57.108 58.100 -0.004 0.000 1.166 33 Y CB 1.208 39.693 38.460 0.041 0.000 1.249 33 Y HN -0.211 nan 8.280 nan 0.000 0.479 34 T N 4.100 118.712 114.554 0.096 0.000 2.881 34 T HA 0.509 4.857 4.350 -0.003 0.000 0.290 34 T C -0.715 174.093 174.700 0.181 0.000 1.000 34 T CA -0.551 61.576 62.100 0.045 0.000 0.978 34 T CB 0.880 69.717 68.868 -0.052 0.000 0.997 34 T HN 0.608 nan 8.240 nan 0.000 0.443 35 I N 3.712 124.404 120.570 0.204 0.000 2.336 35 I HA 0.414 4.582 4.170 -0.003 0.000 0.292 35 I C -0.530 175.670 176.117 0.138 0.000 0.991 35 I CA -0.747 60.655 61.300 0.171 0.000 1.227 35 I CB 1.038 39.144 38.000 0.176 0.000 1.366 35 I HN 0.332 nan 8.210 nan 0.000 0.466 36 L N 6.115 127.414 121.223 0.127 0.000 2.298 36 L HA 0.507 4.845 4.340 -0.003 0.000 0.284 36 L C -0.398 176.513 176.870 0.068 0.000 1.013 36 L CA -0.521 54.393 54.840 0.124 0.000 0.824 36 L CB 1.509 43.662 42.059 0.157 0.000 1.221 36 L HN 0.515 nan 8.230 nan 0.000 0.418 37 E N 2.574 122.801 120.200 0.045 0.000 2.187 37 E HA 0.292 4.641 4.350 -0.003 0.000 0.268 37 E C 0.437 177.016 176.600 -0.035 0.000 0.896 37 E CA -0.555 55.843 56.400 -0.004 0.000 0.766 37 E CB 1.789 31.483 29.700 -0.010 0.000 1.142 37 E HN 0.428 nan 8.360 nan 0.000 0.408 38 R N 2.310 122.769 120.500 -0.069 0.000 2.073 38 R HA -0.010 4.328 4.340 -0.003 0.000 0.229 38 R C 0.804 177.048 176.300 -0.094 0.000 1.120 38 R CA 1.585 57.631 56.100 -0.089 0.000 0.967 38 R CB -0.263 29.976 30.300 -0.101 0.000 0.862 38 R HN 0.720 nan 8.270 nan 0.000 0.436 39 T N -1.226 113.240 114.554 -0.145 0.000 2.771 39 T HA -0.022 4.326 4.350 -0.003 0.000 0.290 39 T C 1.023 175.647 174.700 -0.126 0.000 1.005 39 T CA -0.195 61.798 62.100 -0.179 0.000 0.944 39 T CB 0.922 69.526 68.868 -0.439 0.000 1.147 39 T HN 0.336 nan 8.240 nan 0.000 0.534 40 D N -0.426 119.953 120.400 -0.035 0.000 2.348 40 D HA -0.103 4.536 4.640 -0.003 0.000 0.216 40 D C 0.737 177.107 176.300 0.116 0.000 0.970 40 D CA 0.502 54.546 54.000 0.073 0.000 0.889 40 D CB -0.380 40.513 40.800 0.156 0.000 0.912 40 D HN 0.863 nan 8.370 nan 0.000 0.524 41 H N -1.153 117.962 119.070 0.075 0.000 2.894 41 H HA 0.561 5.115 4.556 -0.003 0.000 0.368 41 H C -0.414 174.966 175.328 0.087 0.000 1.181 41 H CA -1.105 54.998 56.048 0.092 0.000 1.146 41 H CB 1.803 31.646 29.762 0.135 0.000 1.839 41 H HN -0.083 nan 8.280 nan 0.000 0.557 42 V N -2.713 117.323 119.914 0.203 0.000 2.881 42 V HA 0.753 4.872 4.120 -0.003 0.000 0.316 42 V C 0.935 177.141 176.094 0.187 0.000 1.070 42 V CA 0.061 62.441 62.300 0.133 0.000 0.976 42 V CB 0.956 32.843 31.823 0.106 0.000 1.038 42 V HN 1.320 nan 8.190 nan 0.000 0.446 43 G N 0.062 108.914 108.800 0.088 0.000 2.218 43 G HA2 0.149 4.108 3.960 -0.003 0.000 0.216 43 G HA3 0.149 4.108 3.960 -0.003 0.000 0.216 43 G C 1.589 176.456 174.900 -0.055 0.000 0.994 43 G CA 0.684 45.776 45.100 -0.013 0.000 0.637 43 G HN 2.682 nan 8.290 nan 0.000 0.505 44 G N 0.716 109.563 108.800 0.077 0.000 2.665 44 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.326 44 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.326 44 G C 0.987 175.938 174.900 0.085 0.000 1.231 44 G CA 1.477 46.626 45.100 0.081 0.000 0.992 44 G HN 1.162 nan 8.290 nan 0.000 0.549 45 K N -0.018 120.330 120.400 -0.088 0.000 2.487 45 K HA 0.197 4.515 4.320 -0.003 0.000 0.192 45 K C 0.446 176.909 176.600 -0.230 0.000 1.027 45 K CA 0.351 56.420 56.287 -0.363 0.000 1.054 45 K CB -0.019 32.231 32.500 -0.416 0.000 0.824 45 K HN 0.352 nan 8.250 nan 0.000 0.510 46 C N 1.879 121.112 119.300 -0.112 0.000 2.192 46 C HA 0.209 4.667 4.460 -0.003 0.000 0.337 46 C C -0.165 174.862 174.990 0.063 0.000 1.103 46 C CA -0.719 58.260 59.018 -0.064 0.000 1.581 46 C CB -1.719 25.918 27.740 -0.171 0.000 2.070 46 C HN 0.322 nan 8.230 nan 0.000 0.485 47 H N 1.214 120.275 119.070 -0.017 0.000 3.013 47 H HA 0.408 4.962 4.556 -0.003 0.000 0.326 47 H C -0.579 174.744 175.328 -0.008 0.000 0.973 47 H CA 0.059 56.125 56.048 0.030 0.000 1.369 47 H CB 0.937 30.809 29.762 0.182 0.000 1.598 47 H HN 0.470 nan 8.280 nan 0.000 0.518 48 S N 7.599 123.043 115.700 -0.427 0.000 2.130 48 S HA 0.281 4.749 4.470 -0.003 0.000 0.165 48 S C -2.731 171.607 174.600 -0.437 0.000 1.677 48 S CA -1.084 56.931 58.200 -0.308 0.000 1.227 48 S CB 0.637 63.765 63.200 -0.120 0.000 1.115 48 S HN 0.532 nan 8.310 nan 0.000 0.452 49 P HA 0.208 nan 4.420 nan 0.000 0.274 49 P C -0.325 176.756 177.300 -0.363 0.000 1.256 49 P CA -0.588 62.180 63.100 -0.554 0.000 0.795 49 P CB 0.572 31.914 31.700 -0.597 0.000 1.038 50 N N 0.280 118.945 118.700 -0.057 0.000 2.487 50 N HA 0.323 5.061 4.740 -0.003 0.000 0.292 50 N C -1.233 174.509 175.510 0.387 0.000 1.108 50 N CA 0.045 53.179 53.050 0.140 0.000 0.956 50 N CB 1.077 39.614 38.487 0.084 0.000 1.176 50 N HN 0.460 nan 8.380 nan 0.000 0.484 51 Y N -0.008 120.429 120.300 0.229 0.000 2.313 51 Y HA 0.106 4.654 4.550 -0.003 0.000 0.320 51 Y C -0.452 175.501 175.900 0.089 0.000 1.171 51 Y CA -0.329 57.847 58.100 0.127 0.000 1.093 51 Y CB 0.136 38.646 38.460 0.084 0.000 1.224 51 Y HN 0.780 nan 8.280 nan 0.000 0.421 52 H N 4.130 122.895 119.070 -0.508 0.000 2.626 52 H HA -0.211 4.343 4.556 -0.003 0.000 0.317 52 H C 1.289 176.477 175.328 -0.233 0.000 1.140 52 H CA 1.029 56.816 56.048 -0.435 0.000 1.134 52 H CB -0.829 28.592 29.762 -0.569 0.000 1.486 52 H HN 1.281 nan 8.280 nan 0.000 0.417 53 G N -0.189 108.589 108.800 -0.037 0.000 2.176 53 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.253 53 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.253 53 G C 0.232 175.083 174.900 -0.080 0.000 0.979 53 G CA 0.459 45.522 45.100 -0.062 0.000 0.641 53 G HN 0.596 nan 8.290 nan 0.000 0.530 54 R N -0.841 119.625 120.500 -0.057 0.000 2.867 54 R HA 0.707 5.046 4.340 -0.003 0.000 0.268 54 R C -0.328 176.095 176.300 0.205 0.000 1.014 54 R CA -1.097 54.971 56.100 -0.054 0.000 0.946 54 R CB 1.380 31.378 30.300 -0.502 0.000 1.208 54 R HN 0.157 nan 8.270 nan 0.000 0.477 55 R N 1.204 121.904 120.500 0.333 0.000 2.368 55 R HA 0.294 4.633 4.340 -0.003 0.000 0.302 55 R C -0.807 175.816 176.300 0.538 0.000 1.002 55 R CA -0.546 55.748 56.100 0.322 0.000 0.929 55 R CB 0.950 31.353 30.300 0.171 0.000 1.073 55 R HN 0.558 nan 8.270 nan 0.000 0.464 56 Y N -1.206 119.284 120.300 0.316 0.000 2.602 56 Y HA 0.518 5.067 4.550 -0.003 0.000 0.330 56 Y C -0.419 175.597 175.900 0.193 0.000 1.114 56 Y CA -1.312 56.940 58.100 0.254 0.000 1.182 56 Y CB 1.117 39.703 38.460 0.209 0.000 1.305 56 Y HN 0.247 nan 8.280 nan 0.000 0.502 57 E N 2.217 122.624 120.200 0.345 0.000 2.113 57 E HA 0.191 4.539 4.350 -0.003 0.000 0.273 57 E C -0.104 176.691 176.600 0.324 0.000 0.924 57 E CA -0.572 55.983 56.400 0.258 0.000 0.764 57 E CB 1.754 31.651 29.700 0.328 0.000 1.104 57 E HN 0.805 nan 8.360 nan 0.000 0.406 58 M N 1.096 120.851 119.600 0.258 0.000 2.541 58 M HA 0.124 4.603 4.480 -0.003 0.000 0.252 58 M C 1.007 177.580 176.300 0.456 0.000 1.125 58 M CA 0.478 56.023 55.300 0.409 0.000 1.091 58 M CB 0.027 32.935 32.600 0.514 0.000 1.420 58 M HN 0.541 nan 8.290 nan 0.000 0.486 59 G N -0.681 108.261 108.800 0.236 0.000 3.377 59 G HA2 0.605 4.563 3.960 -0.003 0.000 0.182 59 G HA3 0.605 4.563 3.960 -0.003 0.000 0.182 59 G C -0.818 174.105 174.900 0.038 0.000 1.166 59 G CA -0.004 45.065 45.100 -0.052 0.000 0.771 59 G HN 0.332 nan 8.290 nan 0.000 0.701 60 A N -0.467 122.383 122.820 0.051 0.000 2.531 60 A HA 0.500 4.818 4.320 -0.003 0.000 0.236 60 A C 0.786 178.507 177.584 0.228 0.000 1.062 60 A CA 0.266 52.429 52.037 0.210 0.000 0.760 60 A CB 0.014 19.260 19.000 0.410 0.000 0.995 60 A HN 0.447 nan 8.150 nan 0.000 0.501 61 I N 0.920 121.635 120.570 0.241 0.000 3.565 61 I HA 0.158 4.327 4.170 -0.003 0.000 0.287 61 I C 0.854 177.242 176.117 0.452 0.000 1.193 61 I CA 0.442 61.862 61.300 0.200 0.000 1.402 61 I CB 0.036 37.914 38.000 -0.204 0.000 1.284 61 I HN 0.823 nan 8.210 nan 0.000 0.454 62 M N -0.141 119.777 119.600 0.530 0.000 2.631 62 M HA 0.798 5.276 4.480 -0.003 0.000 0.288 62 M C -0.758 175.886 176.300 0.572 0.000 1.260 62 M CA -0.598 55.001 55.300 0.498 0.000 0.842 62 M CB 2.551 35.256 32.600 0.176 0.000 1.743 62 M HN -0.073 nan 8.290 nan 0.000 0.461 63 G N 0.509 109.495 108.800 0.311 0.000 2.949 63 G HA2 0.778 4.737 3.960 -0.003 0.000 0.285 63 G HA3 0.778 4.737 3.960 -0.003 0.000 0.285 63 G C -1.352 172.960 174.900 -0.979 0.000 1.395 63 G CA -0.552 44.356 45.100 -0.321 0.000 0.901 63 G HN 1.208 nan 8.290 nan 0.000 0.519 64 V N -3.081 115.770 119.914 -1.772 0.000 3.001 64 V HA 0.683 4.801 4.120 -0.003 0.000 0.314 64 V C -2.292 172.771 176.094 -1.718 0.000 1.099 64 V CA -2.216 59.218 62.300 -1.443 0.000 0.989 64 V CB 2.124 33.403 31.823 -0.906 0.000 1.040 64 V HN 0.429 nan 8.190 nan 0.000 0.434 65 P HA -0.092 nan 4.420 nan 0.000 0.221 65 P C 1.372 178.504 177.300 -0.281 0.000 1.145 65 P CA 1.922 64.674 63.100 -0.579 0.000 0.795 65 P CB 0.052 31.667 31.700 -0.141 0.000 0.775 66 S N -3.259 112.281 115.700 -0.267 0.000 2.650 66 S HA -0.026 4.443 4.470 -0.003 0.000 0.219 66 S C 0.573 175.246 174.600 0.121 0.000 0.960 66 S CA -0.153 58.029 58.200 -0.031 0.000 0.925 66 S CB -1.060 62.138 63.200 -0.004 0.000 0.775 66 S HN 0.016 nan 8.310 nan 0.000 0.525 67 Y N 3.524 123.687 120.300 -0.228 0.000 2.734 67 Y HA 0.212 4.761 4.550 -0.003 0.000 0.353 67 Y C 0.798 176.802 175.900 0.174 0.000 1.244 67 Y CA -1.666 56.413 58.100 -0.036 0.000 1.950 67 Y CB -1.162 37.262 38.460 -0.060 0.000 2.028 67 Y HN 0.270 nan 8.280 nan 0.000 0.421 68 D N -0.284 120.249 120.400 0.221 0.000 2.178 68 D HA -0.139 4.500 4.640 -0.003 0.000 0.201 68 D C 1.796 178.192 176.300 0.162 0.000 0.980 68 D CA 1.504 55.610 54.000 0.178 0.000 0.842 68 D CB 0.067 40.904 40.800 0.062 0.000 0.948 68 D HN 0.361 nan 8.370 nan 0.000 0.472 69 T N 1.256 115.869 114.554 0.099 0.000 2.857 69 T HA -0.053 4.295 4.350 -0.003 0.000 0.266 69 T C 1.973 176.831 174.700 0.263 0.000 1.048 69 T CA 0.297 62.472 62.100 0.124 0.000 1.139 69 T CB 0.141 69.034 68.868 0.041 0.000 0.874 69 T HN 0.074 nan 8.240 nan 0.000 0.455 70 I N 1.591 122.378 120.570 0.361 0.000 2.315 70 I HA -0.095 4.073 4.170 -0.003 0.000 0.248 70 I C 2.577 178.921 176.117 0.377 0.000 1.117 70 I CA 1.188 62.755 61.300 0.446 0.000 1.404 70 I CB -1.387 37.067 38.000 0.757 0.000 1.071 70 I HN 0.215 nan 8.210 nan 0.000 0.419 71 Q N 1.552 121.618 119.800 0.442 0.000 2.096 71 Q HA -0.224 4.115 4.340 -0.003 0.000 0.204 71 Q C 2.079 178.180 176.000 0.168 0.000 0.982 71 Q CA 1.867 57.843 55.803 0.288 0.000 0.850 71 Q CB -0.180 28.752 28.738 0.324 0.000 0.901 71 Q HN 0.509 nan 8.270 nan 0.000 0.422 72 E N -0.486 119.820 120.200 0.177 0.000 2.110 72 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 72 E C 2.033 178.681 176.600 0.080 0.000 0.988 72 E CA 1.250 57.731 56.400 0.135 0.000 0.804 72 E CB -0.179 29.640 29.700 0.198 0.000 0.745 72 E HN 0.449 nan 8.360 nan 0.000 0.458 73 I N 0.751 121.375 120.570 0.089 0.000 2.179 73 I HA -0.315 3.853 4.170 -0.003 0.000 0.242 73 I C 2.540 178.632 176.117 -0.042 0.000 1.088 73 I CA 1.158 62.455 61.300 -0.006 0.000 1.357 73 I CB -0.214 37.770 38.000 -0.026 0.000 1.051 73 I HN 0.157 nan 8.210 nan 0.000 0.409 74 M N 0.051 119.642 119.600 -0.015 0.000 2.149 74 M HA -0.238 4.241 4.480 -0.003 0.000 0.261 74 M C 1.749 178.045 176.300 -0.007 0.000 1.064 74 M CA 1.614 56.902 55.300 -0.019 0.000 1.102 74 M CB -0.662 31.943 32.600 0.007 0.000 1.369 74 M HN 0.214 nan 8.290 nan 0.000 0.408 75 D N -0.026 120.380 120.400 0.010 0.000 2.123 75 D HA -0.166 4.472 4.640 -0.003 0.000 0.196 75 D C 1.959 178.255 176.300 -0.007 0.000 0.992 75 D CA 1.224 55.229 54.000 0.008 0.000 0.833 75 D CB -0.372 40.443 40.800 0.025 0.000 0.954 75 D HN 0.362 nan 8.370 nan 0.000 0.455 76 R N 0.219 120.708 120.500 -0.019 0.000 2.090 76 R HA -0.088 4.251 4.340 -0.003 0.000 0.228 76 R C 2.050 178.332 176.300 -0.030 0.000 1.110 76 R CA 1.791 57.871 56.100 -0.033 0.000 0.973 76 R CB -0.054 30.210 30.300 -0.060 0.000 0.869 76 R HN 0.282 nan 8.270 nan 0.000 0.440 77 T N -4.194 110.342 114.554 -0.029 0.000 3.051 77 T HA 0.205 4.554 4.350 -0.003 0.000 0.255 77 T C 1.391 176.080 174.700 -0.019 0.000 1.085 77 T CA 0.582 62.672 62.100 -0.016 0.000 1.109 77 T CB 0.548 69.417 68.868 0.002 0.000 0.921 77 T HN 0.408 nan 8.240 nan 0.000 0.488 78 G N 1.452 110.243 108.800 -0.015 0.000 2.176 78 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.253 78 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.253 78 G C -0.266 174.638 174.900 0.006 0.000 0.979 78 G CA 0.063 45.154 45.100 -0.014 0.000 0.641 78 G HN 0.598 nan 8.290 nan 0.000 0.530 79 D N 0.690 121.107 120.400 0.029 0.000 2.368 79 D HA 0.458 5.097 4.640 -0.003 0.000 0.240 79 D C 0.524 176.858 176.300 0.058 0.000 1.169 79 D CA 0.476 54.518 54.000 0.070 0.000 0.906 79 D CB 0.740 41.579 40.800 0.064 0.000 1.187 79 D HN 0.131 nan 8.370 nan 0.000 0.435 80 K N 0.228 120.683 120.400 0.091 0.000 2.435 80 K HA 0.342 4.661 4.320 -0.003 0.000 0.251 80 K C -0.898 175.688 176.600 -0.023 0.000 0.954 80 K CA -0.983 55.306 56.287 0.003 0.000 0.820 80 K CB 2.095 34.579 32.500 -0.027 0.000 1.292 80 K HN 0.085 nan 8.250 nan 0.000 0.436 81 V N 3.498 123.230 119.914 -0.303 0.000 2.381 81 V HA 0.002 4.120 4.120 -0.003 0.000 0.257 81 V C 0.225 176.080 176.094 -0.398 0.000 1.057 81 V CA 0.380 62.278 62.300 -0.671 0.000 1.013 81 V CB -0.301 30.922 31.823 -1.001 0.000 1.069 81 V HN 0.806 nan 8.190 nan 0.000 0.484 82 D N 2.402 122.624 120.400 -0.296 0.000 2.594 82 D HA 0.189 4.827 4.640 -0.003 0.000 0.256 82 D C 0.639 176.909 176.300 -0.050 0.000 1.393 82 D CA 0.020 53.954 54.000 -0.111 0.000 0.797 82 D CB 0.194 40.986 40.800 -0.013 0.000 1.110 82 D HN 0.463 nan 8.370 nan 0.000 0.495 83 G N 0.694 109.425 108.800 -0.114 0.000 2.547 83 G HA2 0.544 4.503 3.960 -0.003 0.000 0.291 83 G HA3 0.544 4.503 3.960 -0.003 0.000 0.291 83 G C -2.484 172.390 174.900 -0.042 0.000 1.211 83 G CA -1.321 43.760 45.100 -0.031 0.000 0.950 83 G HN -0.041 nan 8.290 nan 0.000 0.504 84 P HA 0.170 nan 4.420 nan 0.000 0.269 84 P C -0.191 177.091 177.300 -0.031 0.000 1.209 84 P CA -0.334 62.742 63.100 -0.040 0.000 0.776 84 P CB 0.635 32.260 31.700 -0.125 0.000 0.876 85 K N 2.626 123.022 120.400 -0.008 0.000 2.451 85 K HA 0.119 4.438 4.320 -0.003 0.000 0.280 85 K C -0.279 176.335 176.600 0.024 0.000 1.020 85 K CA -0.181 56.105 56.287 -0.003 0.000 1.008 85 K CB -0.086 32.418 32.500 0.007 0.000 0.917 85 K HN 0.409 nan 8.250 nan 0.000 0.478 86 L N 5.434 126.669 121.223 0.021 0.000 2.349 86 L HA 0.333 4.672 4.340 -0.003 0.000 0.275 86 L C 0.347 177.246 176.870 0.048 0.000 1.115 86 L CA -0.117 54.758 54.840 0.058 0.000 0.820 86 L CB 0.849 42.927 42.059 0.032 0.000 1.135 86 L HN 0.654 nan 8.230 nan 0.000 0.445 87 R N 3.478 124.024 120.500 0.076 0.000 2.740 87 R HA 0.677 5.015 4.340 -0.003 0.000 0.273 87 R C -1.268 175.056 176.300 0.040 0.000 0.998 87 R CA -1.070 55.058 56.100 0.047 0.000 0.900 87 R CB 2.649 32.976 30.300 0.045 0.000 1.223 87 R HN 0.557 nan 8.270 nan 0.000 0.466 88 R N 0.922 121.424 120.500 0.004 0.000 2.707 88 R HA 0.385 4.724 4.340 -0.003 0.000 0.272 88 R C -1.392 174.852 176.300 -0.093 0.000 1.011 88 R CA -0.815 55.259 56.100 -0.043 0.000 0.893 88 R CB 2.100 32.410 30.300 0.016 0.000 1.233 88 R HN 0.874 nan 8.270 nan 0.000 0.464 89 E N 1.753 121.849 120.200 -0.173 0.000 2.359 89 E HA 0.540 4.889 4.350 -0.003 0.000 0.266 89 E C -1.423 174.963 176.600 -0.356 0.000 0.920 89 E CA -0.895 55.419 56.400 -0.142 0.000 0.788 89 E CB 1.745 31.402 29.700 -0.071 0.000 1.279 89 E HN 0.353 nan 8.360 nan 0.000 0.438 90 F N 0.942 120.758 119.950 -0.222 0.000 2.436 90 F HA 0.430 4.956 4.527 -0.002 0.000 0.340 90 F C -0.192 175.483 175.800 -0.207 0.000 1.113 90 F CA -0.687 57.118 58.000 -0.324 0.000 1.022 90 F CB 1.318 39.859 39.000 -0.765 0.000 1.128 90 F HN 0.203 nan 8.300 nan 0.000 0.466 91 L N 3.651 124.918 121.223 0.074 0.000 2.354 91 L HA 0.469 4.808 4.340 -0.003 0.000 0.269 91 L C -0.110 176.890 176.870 0.216 0.000 1.005 91 L CA -1.099 53.815 54.840 0.123 0.000 0.819 91 L CB 1.592 43.564 42.059 -0.146 0.000 1.311 91 L HN 0.534 nan 8.230 nan 0.000 0.423 92 H N 1.146 120.368 119.070 0.254 0.000 2.597 92 H HA 0.024 4.578 4.556 -0.003 0.000 0.370 92 H C 0.592 175.998 175.328 0.128 0.000 1.281 92 H CA -0.078 56.015 56.048 0.075 0.000 1.422 92 H CB 1.154 30.870 29.762 -0.076 0.000 1.524 92 H HN 0.700 nan 8.280 nan 0.000 0.607 93 E N 0.337 120.699 120.200 0.271 0.000 2.333 93 E HA -0.168 4.181 4.350 -0.003 0.000 0.198 93 E C 0.328 177.080 176.600 0.253 0.000 1.007 93 E CA 1.297 57.844 56.400 0.246 0.000 0.845 93 E CB -0.038 29.722 29.700 0.099 0.000 0.766 93 E HN 0.565 nan 8.360 nan 0.000 0.507 94 D N 0.067 120.591 120.400 0.206 0.000 2.340 94 D HA 0.050 4.689 4.640 -0.003 0.000 0.220 94 D C 1.393 177.830 176.300 0.228 0.000 1.039 94 D CA 0.631 54.730 54.000 0.165 0.000 0.866 94 D CB 0.230 41.084 40.800 0.090 0.000 0.913 94 D HN 0.347 nan 8.370 nan 0.000 0.523 95 G N -0.099 108.903 108.800 0.336 0.000 2.179 95 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.260 95 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.260 95 G C -0.003 175.017 174.900 0.200 0.000 0.977 95 G CA 0.039 45.337 45.100 0.331 0.000 0.641 95 G HN 0.388 nan 8.290 nan 0.000 0.533 96 E N 0.263 120.585 120.200 0.203 0.000 2.360 96 E HA 0.382 4.730 4.350 -0.003 0.000 0.269 96 E C 0.832 177.567 176.600 0.224 0.000 1.022 96 E CA -0.295 56.220 56.400 0.192 0.000 0.887 96 E CB 1.064 30.880 29.700 0.192 0.000 0.990 96 E HN 0.456 nan 8.360 nan 0.000 0.426 97 I N 3.912 124.593 120.570 0.186 0.000 2.496 97 I HA 0.054 4.223 4.170 -0.003 0.000 0.285 97 I C 0.155 176.430 176.117 0.262 0.000 1.080 97 I CA -0.081 61.328 61.300 0.181 0.000 1.404 97 I CB 0.005 38.073 38.000 0.113 0.000 1.403 97 I HN 0.419 nan 8.210 nan 0.000 0.539 98 Y N 3.731 124.036 120.300 0.008 0.000 2.605 98 Y HA 0.797 5.345 4.550 -0.003 0.000 0.343 98 Y C -1.014 174.893 175.900 0.011 0.000 1.036 98 Y CA -1.312 56.792 58.100 0.006 0.000 1.065 98 Y CB 1.348 39.782 38.460 -0.042 0.000 1.288 98 Y HN 0.072 nan 8.280 nan 0.000 0.481 99 V N 3.186 123.087 119.914 -0.022 0.000 2.266 99 V HA 0.234 4.352 4.120 -0.003 0.000 0.266 99 V C -1.822 174.182 176.094 -0.150 0.000 1.036 99 V CA -1.470 60.752 62.300 -0.131 0.000 0.828 99 V CB 0.712 32.514 31.823 -0.034 0.000 1.081 99 V HN 0.772 nan 8.190 nan 0.000 0.449 100 P HA -0.123 nan 4.420 nan 0.000 0.220 100 P C 1.092 178.284 177.300 -0.181 0.000 1.148 100 P CA 1.028 63.993 63.100 -0.225 0.000 0.803 100 P CB 0.674 32.104 31.700 -0.450 0.000 0.782 101 E N 0.477 120.545 120.200 -0.219 0.000 2.209 101 E HA -0.133 4.215 4.350 -0.003 0.000 0.196 101 E C 1.468 178.022 176.600 -0.076 0.000 0.993 101 E CA 1.135 57.451 56.400 -0.141 0.000 0.819 101 E CB -0.393 29.229 29.700 -0.130 0.000 0.745 101 E HN 0.378 nan 8.360 nan 0.000 0.477 102 K N 0.693 121.060 120.400 -0.055 0.000 2.414 102 K HA 0.060 4.378 4.320 -0.003 0.000 0.204 102 K C -0.200 176.399 176.600 -0.001 0.000 1.026 102 K CA -0.163 56.111 56.287 -0.022 0.000 1.108 102 K CB 0.568 33.060 32.500 -0.013 0.000 0.855 102 K HN 0.030 nan 8.250 nan 0.000 0.517 103 D N 3.185 123.586 120.400 0.002 0.000 2.346 103 D HA 0.010 4.648 4.640 -0.003 0.000 0.260 103 D C -1.524 174.782 176.300 0.009 0.000 1.252 103 D CA -1.512 52.502 54.000 0.022 0.000 0.895 103 D CB 1.412 42.235 40.800 0.038 0.000 1.097 103 D HN 0.023 nan 8.370 nan 0.000 0.489 104 P HA -0.045 nan 4.420 nan 0.000 0.241 104 P C 1.138 178.441 177.300 0.005 0.000 1.191 104 P CA 0.192 63.296 63.100 0.006 0.000 0.771 104 P CB 0.733 32.437 31.700 0.007 0.000 0.929 105 V N 0.063 119.982 119.914 0.009 0.000 2.602 105 V HA 0.083 4.201 4.120 -0.003 0.000 0.235 105 V C 2.758 178.856 176.094 0.007 0.000 1.087 105 V CA 0.954 63.258 62.300 0.007 0.000 1.117 105 V CB -0.789 31.040 31.823 0.009 0.000 0.820 105 V HN -0.021 nan 8.190 nan 0.000 0.490 106 R N 1.493 122.001 120.500 0.013 0.000 2.075 106 R HA -0.002 4.337 4.340 -0.003 0.000 0.232 106 R C 2.140 178.442 176.300 0.005 0.000 1.126 106 R CA 1.786 57.894 56.100 0.014 0.000 0.963 106 R CB -1.315 29.002 30.300 0.027 0.000 0.858 106 R HN 0.438 nan 8.270 nan 0.000 0.435 107 G N 0.931 109.729 108.800 -0.002 0.000 2.553 107 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 107 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 107 G C -0.913 173.980 174.900 -0.011 0.000 1.195 107 G CA 0.896 45.986 45.100 -0.017 0.000 0.779 107 G HN 0.380 nan 8.290 nan 0.000 0.577 108 P HA -0.056 nan 4.420 nan 0.000 0.217 108 P C 1.900 179.199 177.300 -0.001 0.000 1.150 108 P CA 1.259 64.357 63.100 -0.004 0.000 0.832 108 P CB -0.069 31.629 31.700 -0.004 0.000 0.787 109 Q N -0.730 119.069 119.800 -0.001 0.000 2.084 109 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 109 Q C 2.096 178.099 176.000 0.004 0.000 0.978 109 Q CA 1.314 57.116 55.803 -0.001 0.000 0.844 109 Q CB -0.799 27.939 28.738 -0.001 0.000 0.898 109 Q HN 0.111 nan 8.270 nan 0.000 0.426 110 V N 0.604 120.524 119.914 0.009 0.000 2.261 110 V HA -0.272 3.847 4.120 -0.003 0.000 0.246 110 V C 2.198 178.314 176.094 0.036 0.000 1.047 110 V CA 1.506 63.820 62.300 0.023 0.000 1.015 110 V CB -0.407 31.426 31.823 0.016 0.000 0.642 110 V HN 0.435 nan 8.190 nan 0.000 0.446 111 M N -0.251 119.363 119.600 0.023 0.000 2.229 111 M HA -0.057 4.421 4.480 -0.003 0.000 0.264 111 M C 2.355 178.682 176.300 0.045 0.000 1.063 111 M CA 1.858 57.179 55.300 0.035 0.000 1.114 111 M CB -1.575 31.033 32.600 0.013 0.000 1.387 111 M HN 0.414 nan 8.290 nan 0.000 0.420 112 A N 0.293 123.128 122.820 0.024 0.000 1.902 112 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 112 A C 2.429 180.022 177.584 0.014 0.000 1.181 112 A CA 2.169 54.215 52.037 0.014 0.000 0.623 112 A CB -0.869 18.129 19.000 -0.003 0.000 0.818 112 A HN 0.466 nan 8.150 nan 0.000 0.443 113 A N -0.706 122.120 122.820 0.011 0.000 1.930 113 A HA 0.075 4.394 4.320 -0.003 0.000 0.217 113 A C 2.208 179.816 177.584 0.039 0.000 1.175 113 A CA 1.573 53.605 52.037 -0.009 0.000 0.627 113 A CB -0.832 18.148 19.000 -0.033 0.000 0.815 113 A HN 0.364 nan 8.150 nan 0.000 0.443 114 V N 0.160 120.148 119.914 0.123 0.000 2.287 114 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 114 V C 2.768 179.043 176.094 0.301 0.000 1.053 114 V CA 2.441 64.910 62.300 0.280 0.000 1.027 114 V CB -0.822 31.169 31.823 0.280 0.000 0.646 114 V HN 0.738 nan 8.190 nan 0.000 0.447 115 Q N 1.107 121.015 119.800 0.180 0.000 2.045 115 Q HA -0.276 4.063 4.340 -0.003 0.000 0.206 115 Q C 2.226 178.242 176.000 0.026 0.000 0.991 115 Q CA 2.568 58.437 55.803 0.109 0.000 0.851 115 Q CB -0.531 28.241 28.738 0.056 0.000 0.911 115 Q HN 0.616 nan 8.270 nan 0.000 0.418 116 K N -0.817 119.584 120.400 0.001 0.000 2.026 116 K HA -0.162 4.156 4.320 -0.003 0.000 0.208 116 K C 2.037 178.594 176.600 -0.072 0.000 1.048 116 K CA 1.362 57.618 56.287 -0.052 0.000 0.929 116 K CB -0.391 32.067 32.500 -0.069 0.000 0.713 116 K HN 0.314 nan 8.250 nan 0.000 0.439 117 L N 1.022 122.215 121.223 -0.050 0.000 2.042 117 L HA -0.052 4.287 4.340 -0.003 0.000 0.210 117 L C 2.147 178.986 176.870 -0.053 0.000 1.076 117 L CA 2.334 57.130 54.840 -0.074 0.000 0.749 117 L CB -1.078 40.907 42.059 -0.124 0.000 0.893 117 L HN 0.323 nan 8.230 nan 0.000 0.432 118 G N -1.399 107.374 108.800 -0.045 0.000 2.440 118 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.218 118 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.218 118 G C 1.425 176.110 174.900 -0.358 0.000 1.154 118 G CA 0.655 45.456 45.100 -0.498 0.000 0.767 118 G HN 0.445 nan 8.290 nan 0.000 0.552 119 Q N 0.026 119.697 119.800 -0.215 0.000 2.083 119 Q HA 0.112 4.451 4.340 -0.003 0.000 0.198 119 Q C 2.825 178.746 176.000 -0.131 0.000 0.969 119 Q CA 0.536 56.242 55.803 -0.162 0.000 0.838 119 Q CB -0.460 28.204 28.738 -0.123 0.000 0.900 119 Q HN 0.508 nan 8.270 nan 0.000 0.436 120 L N 0.239 121.393 121.223 -0.115 0.000 2.042 120 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 120 L C 2.380 179.239 176.870 -0.019 0.000 1.076 120 L CA 1.055 55.837 54.840 -0.096 0.000 0.749 120 L CB -0.548 41.500 42.059 -0.018 0.000 0.893 120 L HN 0.179 nan 8.230 nan 0.000 0.432 121 L N -0.735 120.476 121.223 -0.021 0.000 2.141 121 L HA -0.149 4.190 4.340 -0.003 0.000 0.209 121 L C 2.740 179.645 176.870 0.059 0.000 1.094 121 L CA 0.925 55.723 54.840 -0.070 0.000 0.763 121 L CB -0.668 41.194 42.059 -0.329 0.000 0.908 121 L HN 0.240 nan 8.230 nan 0.000 0.437 122 A N -0.439 122.368 122.820 -0.021 0.000 2.066 122 A HA -0.097 4.222 4.320 -0.003 0.000 0.218 122 A C 2.133 179.713 177.584 -0.006 0.000 1.157 122 A CA 1.871 53.903 52.037 -0.007 0.000 0.670 122 A CB -0.423 18.528 19.000 -0.081 0.000 0.804 122 A HN 0.525 nan 8.150 nan 0.000 0.453 123 T N -3.476 111.051 114.554 -0.044 0.000 3.463 123 T HA 0.143 4.491 4.350 -0.003 0.000 0.203 123 T C 1.765 176.402 174.700 -0.105 0.000 0.955 123 T CA 0.670 62.728 62.100 -0.070 0.000 1.230 123 T CB -0.331 68.478 68.868 -0.097 0.000 1.392 123 T HN 0.146 nan 8.240 nan 0.000 0.361 124 K N 0.158 120.416 120.400 -0.236 0.000 2.103 124 K HA -0.105 4.214 4.320 -0.003 0.000 0.207 124 K C 0.936 177.306 176.600 -0.384 0.000 1.048 124 K CA 1.496 57.534 56.287 -0.414 0.000 0.930 124 K CB -0.218 31.819 32.500 -0.772 0.000 0.716 124 K HN 0.536 nan 8.250 nan 0.000 0.444 125 Y N 1.092 121.381 120.300 -0.019 0.000 2.607 125 Y HA 0.241 4.790 4.550 -0.002 0.000 0.266 125 Y C -0.022 175.982 175.900 0.175 0.000 1.178 125 Y CA -0.532 57.588 58.100 0.033 0.000 1.226 125 Y CB 0.003 38.417 38.460 -0.077 0.000 1.144 125 Y HN 0.056 nan 8.280 nan 0.000 0.528 126 Q N 0.418 120.358 119.800 0.233 0.000 2.304 126 Q HA 0.159 4.498 4.340 -0.003 0.000 0.315 126 Q C 1.250 177.358 176.000 0.180 0.000 1.075 126 Q CA 1.701 57.626 55.803 0.204 0.000 0.988 126 Q CB 0.199 28.995 28.738 0.096 0.000 1.146 126 Q HN 0.802 nan 8.270 nan 0.000 0.383 127 G N 2.431 111.293 108.800 0.104 0.000 2.213 127 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.236 127 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.236 127 G C 0.296 175.174 174.900 -0.038 0.000 0.991 127 G CA 0.468 45.572 45.100 0.008 0.000 0.629 127 G HN 0.894 nan 8.290 nan 0.000 0.517 128 Y N 1.720 122.021 120.300 0.001 0.000 2.241 128 Y HA 0.014 4.562 4.550 -0.002 0.000 0.286 128 Y C 1.931 177.764 175.900 -0.112 0.000 1.166 128 Y CA 1.762 59.828 58.100 -0.056 0.000 1.203 128 Y CB -0.312 38.108 38.460 -0.068 0.000 0.977 128 Y HN 0.320 nan 8.280 nan 0.000 0.529 129 D N 0.992 120.813 120.400 -0.966 0.000 2.328 129 D HA 0.202 4.841 4.640 -0.003 0.000 0.221 129 D C 0.687 176.733 176.300 -0.422 0.000 1.072 129 D CA 0.264 53.786 54.000 -0.796 0.000 0.850 129 D CB -0.519 39.645 40.800 -1.061 0.000 0.922 129 D HN 0.487 nan 8.370 nan 0.000 0.516 130 A N 0.990 123.601 122.820 -0.349 0.000 2.565 130 A HA -0.016 4.303 4.320 -0.003 0.000 0.237 130 A C 0.671 178.041 177.584 -0.357 0.000 1.053 130 A CA -0.247 51.611 52.037 -0.299 0.000 0.755 130 A CB -0.139 18.696 19.000 -0.276 0.000 0.980 130 A HN 0.333 nan 8.150 nan 0.000 0.506 131 N N 1.380 119.857 118.700 -0.372 0.000 2.458 131 N HA 0.318 5.057 4.740 -0.003 0.000 0.258 131 N C 0.697 175.992 175.510 -0.359 0.000 1.219 131 N CA 1.621 54.438 53.050 -0.387 0.000 0.902 131 N CB 0.283 38.367 38.487 -0.671 0.000 1.076 131 N HN 1.506 nan 8.380 nan 0.000 0.455 132 G N 2.618 111.253 108.800 -0.275 0.000 2.782 132 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.228 132 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.228 132 G C -0.108 174.364 174.900 -0.714 0.000 1.372 132 G CA -0.289 44.668 45.100 -0.238 0.000 0.862 132 G HN 0.871 nan 8.290 nan 0.000 0.547 133 H N -0.040 118.857 119.070 -0.288 0.000 2.923 133 H HA 0.132 4.687 4.556 -0.003 0.000 0.268 133 H C 1.881 177.136 175.328 -0.122 0.000 1.148 133 H CA 0.894 56.740 56.048 -0.337 0.000 1.146 133 H CB 0.235 29.501 29.762 -0.827 0.000 1.607 133 H HN 0.667 nan 8.280 nan 0.000 0.566 134 Y N 0.925 121.333 120.300 0.181 0.000 2.293 134 Y HA 0.017 4.565 4.550 -0.002 0.000 0.291 134 Y C 0.153 176.121 175.900 0.114 0.000 1.137 134 Y CA -0.134 58.075 58.100 0.180 0.000 1.202 134 Y CB -1.004 37.571 38.460 0.193 0.000 0.990 134 Y HN -0.120 nan 8.280 nan 0.000 0.537 135 N N 2.421 121.065 118.700 -0.092 0.000 2.402 135 N HA 0.073 4.811 4.740 -0.003 0.000 0.252 135 N C -0.744 174.777 175.510 0.018 0.000 1.118 135 N CA -0.404 52.643 53.050 -0.004 0.000 0.945 135 N CB 0.600 39.034 38.487 -0.087 0.000 1.147 135 N HN 0.224 nan 8.380 nan 0.000 0.495 136 K N 2.680 123.134 120.400 0.089 0.000 2.447 136 K HA 0.035 4.353 4.320 -0.003 0.000 0.281 136 K C 0.124 176.795 176.600 0.119 0.000 1.031 136 K CA -0.515 55.847 56.287 0.126 0.000 1.019 136 K CB 0.335 32.911 32.500 0.127 0.000 0.918 136 K HN 0.360 nan 8.250 nan 0.000 0.476 137 V N 2.080 122.090 119.914 0.161 0.000 3.083 137 V HA 0.132 4.250 4.120 -0.003 0.000 0.306 137 V C 0.647 176.849 176.094 0.180 0.000 1.077 137 V CA -0.809 61.580 62.300 0.148 0.000 1.073 137 V CB 1.005 32.892 31.823 0.107 0.000 1.081 137 V HN 0.830 nan 8.190 nan 0.000 0.474 138 H N 2.206 121.356 119.070 0.134 0.000 3.115 138 H HA -0.052 4.503 4.556 -0.003 0.000 0.324 138 H C 1.509 176.913 175.328 0.127 0.000 1.007 138 H CA 1.350 57.502 56.048 0.173 0.000 1.385 138 H CB 0.884 30.851 29.762 0.343 0.000 1.351 138 H HN 1.044 nan 8.280 nan 0.000 0.592 139 E N 2.964 123.246 120.200 0.137 0.000 2.171 139 E HA -0.232 4.116 4.350 -0.003 0.000 0.197 139 E C 0.696 177.460 176.600 0.272 0.000 0.997 139 E CA 1.575 58.082 56.400 0.179 0.000 0.810 139 E CB 0.068 29.816 29.700 0.081 0.000 0.738 139 E HN 0.579 nan 8.360 nan 0.000 0.467 140 D N 1.096 121.819 120.400 0.538 0.000 2.218 140 D HA -0.101 4.538 4.640 -0.003 0.000 0.204 140 D C 1.949 178.338 176.300 0.149 0.000 0.976 140 D CA 0.820 55.010 54.000 0.317 0.000 0.853 140 D CB -0.146 40.841 40.800 0.311 0.000 0.939 140 D HN 0.289 nan 8.370 nan 0.000 0.481 141 L N -0.092 121.111 121.223 -0.035 0.000 2.551 141 L HA 0.049 4.388 4.340 -0.003 0.000 0.228 141 L C 2.076 178.730 176.870 -0.359 0.000 1.153 141 L CA 0.346 54.954 54.840 -0.388 0.000 0.851 141 L CB -0.210 41.618 42.059 -0.385 0.000 0.959 141 L HN -0.014 nan 8.230 nan 0.000 0.451 142 M N -0.852 118.622 119.600 -0.209 0.000 2.556 142 M HA 0.094 4.572 4.480 -0.003 0.000 0.245 142 M C 0.490 176.716 176.300 -0.124 0.000 1.128 142 M CA 0.447 55.576 55.300 -0.286 0.000 1.069 142 M CB 0.164 32.737 32.600 -0.046 0.000 1.469 142 M HN 0.111 nan 8.290 nan 0.000 0.494 143 L N 0.892 122.087 121.223 -0.048 0.000 2.439 143 L HA 0.287 4.625 4.340 -0.003 0.000 0.261 143 L C -2.061 174.824 176.870 0.025 0.000 1.153 143 L CA -2.097 52.755 54.840 0.022 0.000 0.808 143 L CB -0.110 41.984 42.059 0.059 0.000 1.126 143 L HN -0.235 nan 8.230 nan 0.000 0.460 144 P HA -0.131 nan 4.420 nan 0.000 0.266 144 P C 0.263 177.635 177.300 0.121 0.000 1.186 144 P CA 0.210 63.390 63.100 0.134 0.000 0.767 144 P CB 0.310 32.104 31.700 0.156 0.000 0.820 145 F N 2.920 122.835 119.950 -0.059 0.000 2.161 145 F HA -0.249 4.277 4.527 -0.002 0.000 0.300 145 F C 1.704 177.410 175.800 -0.157 0.000 1.089 145 F CA 1.922 59.775 58.000 -0.245 0.000 1.282 145 F CB -0.351 38.298 39.000 -0.585 0.000 1.010 145 F HN 0.277 nan 8.300 nan 0.000 0.485 146 D N 0.152 120.539 120.400 -0.020 0.000 2.144 146 D HA -0.158 4.480 4.640 -0.003 0.000 0.199 146 D C 2.166 178.395 176.300 -0.118 0.000 0.984 146 D CA 1.425 55.374 54.000 -0.085 0.000 0.834 146 D CB -0.255 40.608 40.800 0.106 0.000 0.955 146 D HN 0.502 nan 8.370 nan 0.000 0.465 147 E N -0.348 119.829 120.200 -0.038 0.000 2.072 147 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 147 E C 1.954 178.496 176.600 -0.097 0.000 0.985 147 E CA 0.309 56.684 56.400 -0.043 0.000 0.801 147 E CB -0.197 29.513 29.700 0.016 0.000 0.750 147 E HN 0.271 nan 8.360 nan 0.000 0.452 148 F N 1.827 121.616 119.950 -0.268 0.000 2.095 148 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 148 F C 1.909 177.448 175.800 -0.434 0.000 1.104 148 F CA 1.353 59.142 58.000 -0.350 0.000 1.232 148 F CB -0.181 38.562 39.000 -0.428 0.000 0.987 148 F HN -0.102 nan 8.300 nan 0.000 0.475 149 L N 0.249 121.092 121.223 -0.634 0.000 2.017 149 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 149 L C 2.884 179.461 176.870 -0.488 0.000 1.073 149 L CA 1.285 55.696 54.840 -0.715 0.000 0.745 149 L CB -1.332 40.316 42.059 -0.685 0.000 0.894 149 L HN 0.314 nan 8.230 nan 0.000 0.432 150 A N -0.121 122.499 122.820 -0.334 0.000 1.933 150 A HA -0.222 4.097 4.320 -0.003 0.000 0.218 150 A C 2.199 179.649 177.584 -0.223 0.000 1.175 150 A CA 1.471 53.375 52.037 -0.222 0.000 0.628 150 A CB -0.678 18.241 19.000 -0.136 0.000 0.814 150 A HN 0.324 nan 8.150 nan 0.000 0.444 151 L N 0.217 121.286 121.223 -0.256 0.000 2.127 151 L HA -0.128 4.210 4.340 -0.003 0.000 0.211 151 L C 1.192 177.910 176.870 -0.254 0.000 1.089 151 L CA 1.872 56.579 54.840 -0.222 0.000 0.757 151 L CB -0.454 41.479 42.059 -0.210 0.000 0.899 151 L HN 0.379 nan 8.230 nan 0.000 0.434 152 N N -0.514 117.965 118.700 -0.369 0.000 2.230 152 N HA 0.147 4.885 4.740 -0.003 0.000 0.202 152 N C 1.068 176.420 175.510 -0.263 0.000 1.119 152 N CA 0.792 53.640 53.050 -0.337 0.000 0.851 152 N CB 0.516 38.711 38.487 -0.487 0.000 0.990 152 N HN 0.401 nan 8.380 nan 0.000 0.497 153 G N 0.740 109.402 108.800 -0.231 0.000 2.198 153 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 153 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 153 G C 0.531 175.323 174.900 -0.180 0.000 1.025 153 G CA 0.350 45.346 45.100 -0.174 0.000 0.769 153 G HN 0.447 nan 8.290 nan 0.000 0.507 154 C N -0.113 119.039 119.300 -0.247 0.000 2.760 154 C HA 0.389 4.847 4.460 -0.003 0.000 0.293 154 C C 2.024 176.872 174.990 -0.236 0.000 1.383 154 C CA -0.016 58.858 59.018 -0.239 0.000 1.771 154 C CB -0.343 27.207 27.740 -0.316 0.000 2.353 154 C HN 0.649 nan 8.230 nan 0.000 0.578 155 E N 2.289 122.372 120.200 -0.196 0.000 2.114 155 E HA -0.216 4.133 4.350 -0.003 0.000 0.199 155 E C 2.272 178.823 176.600 -0.082 0.000 1.008 155 E CA 1.807 58.115 56.400 -0.155 0.000 0.810 155 E CB -0.174 29.468 29.700 -0.097 0.000 0.739 155 E HN 0.673 nan 8.360 nan 0.000 0.456 156 A N 0.817 123.608 122.820 -0.050 0.000 2.070 156 A HA -0.059 4.259 4.320 -0.003 0.000 0.220 156 A C 2.308 179.915 177.584 0.038 0.000 1.159 156 A CA 1.446 53.484 52.037 0.003 0.000 0.656 156 A CB -0.671 18.329 19.000 0.000 0.000 0.800 156 A HN 0.290 nan 8.150 nan 0.000 0.453 157 A N 0.981 123.808 122.820 0.011 0.000 2.024 157 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 157 A C 2.170 179.893 177.584 0.230 0.000 1.164 157 A CA 1.605 53.706 52.037 0.107 0.000 0.643 157 A CB -0.589 18.397 19.000 -0.024 0.000 0.806 157 A HN 0.765 nan 8.150 nan 0.000 0.451 158 R N -0.217 120.370 120.500 0.146 0.000 2.127 158 R HA -0.182 4.157 4.340 -0.003 0.000 0.238 158 R C 0.930 177.461 176.300 0.385 0.000 1.134 158 R CA 1.843 58.141 56.100 0.331 0.000 0.975 158 R CB -0.781 29.696 30.300 0.295 0.000 0.865 158 R HN 0.293 nan 8.270 nan 0.000 0.447 159 D N 0.979 121.515 120.400 0.228 0.000 2.149 159 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 159 D C 1.756 178.123 176.300 0.112 0.000 0.990 159 D CA 1.040 55.132 54.000 0.153 0.000 0.839 159 D CB -0.059 40.786 40.800 0.074 0.000 0.948 159 D HN 0.205 nan 8.370 nan 0.000 0.460 160 L N -0.873 120.432 121.223 0.137 0.000 2.084 160 L HA 0.034 4.373 4.340 -0.003 0.000 0.202 160 L C 1.969 178.844 176.870 0.009 0.000 1.074 160 L CA 1.244 56.094 54.840 0.017 0.000 0.757 160 L CB -0.449 41.594 42.059 -0.028 0.000 0.918 160 L HN 0.155 nan 8.230 nan 0.000 0.444 161 W N -0.267 121.047 121.300 0.023 0.000 2.374 161 W HA -0.206 4.453 4.660 -0.003 0.000 0.288 161 W C 2.512 179.142 176.519 0.185 0.000 1.218 161 W CA 1.518 58.875 57.345 0.020 0.000 1.245 161 W CB -0.103 29.364 29.460 0.011 0.000 1.126 161 W HN 0.270 nan 8.180 nan 0.000 0.545 162 I N 1.072 121.948 120.570 0.509 0.000 2.286 162 I HA -0.357 3.811 4.170 -0.003 0.000 0.248 162 I C 1.945 178.121 176.117 0.099 0.000 1.115 162 I CA 1.420 62.866 61.300 0.244 0.000 1.392 162 I CB -0.293 37.821 38.000 0.189 0.000 1.065 162 I HN -0.117 nan 8.210 nan 0.000 0.418 163 N N 1.291 120.027 118.700 0.061 0.000 2.084 163 N HA -0.093 4.645 4.740 -0.003 0.000 0.190 163 N C -1.184 174.307 175.510 -0.032 0.000 1.030 163 N CA 1.391 54.473 53.050 0.054 0.000 0.849 163 N CB -1.870 36.594 38.487 -0.038 0.000 1.012 163 N HN 0.384 nan 8.380 nan 0.000 0.423 164 P HA 0.091 nan 4.420 nan 0.000 0.255 164 P C 0.450 177.341 177.300 -0.681 0.000 1.301 164 P CA 0.316 62.761 63.100 -1.092 0.000 0.817 164 P CB -0.173 30.597 31.700 -1.549 0.000 1.259 165 F N -0.237 119.565 119.950 -0.248 0.000 2.515 165 F HA 0.100 4.625 4.527 -0.002 0.000 0.267 165 F C 2.146 177.971 175.800 0.041 0.000 0.923 165 F CA 0.916 58.946 58.000 0.049 0.000 1.107 165 F CB -0.450 38.556 39.000 0.009 0.000 1.175 165 F HN -0.341 nan 8.300 nan 0.000 0.742 166 T N 0.814 115.374 114.554 0.011 0.000 2.746 166 T HA -0.100 4.248 4.350 -0.003 0.000 0.267 166 T C 1.990 176.615 174.700 -0.125 0.000 1.039 166 T CA 1.414 63.400 62.100 -0.189 0.000 1.142 166 T CB -0.738 67.944 68.868 -0.309 0.000 0.866 166 T HN 0.325 nan 8.240 nan 0.000 0.444 167 A N 0.733 123.595 122.820 0.071 0.000 2.015 167 A HA 0.075 4.394 4.320 -0.003 0.000 0.219 167 A C 1.479 179.156 177.584 0.155 0.000 1.163 167 A CA 0.909 53.048 52.037 0.170 0.000 0.646 167 A CB -0.739 18.442 19.000 0.301 0.000 0.806 167 A HN 0.458 nan 8.150 nan 0.000 0.448 168 F N -0.262 119.533 119.950 -0.257 0.000 2.769 168 F HA 0.327 4.852 4.527 -0.002 0.000 0.304 168 F C 1.862 176.891 175.800 -1.285 0.000 1.158 168 F CA 0.099 57.815 58.000 -0.474 0.000 1.398 168 F CB -0.454 38.389 39.000 -0.261 0.000 1.094 168 F HN 0.360 nan 8.300 nan 0.000 0.553 169 G N -1.098 106.982 108.800 -1.200 0.000 2.176 169 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.253 169 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.253 169 G C 0.705 175.158 174.900 -0.746 0.000 0.979 169 G CA 0.110 44.177 45.100 -1.722 0.000 0.641 169 G HN 0.382 nan 8.290 nan 0.000 0.530 170 Y N 1.359 121.312 120.300 -0.578 0.000 2.502 170 Y HA 0.406 4.954 4.550 -0.003 0.000 0.295 170 Y C 2.035 177.732 175.900 -0.338 0.000 1.193 170 Y CA 0.840 58.473 58.100 -0.779 0.000 1.295 170 Y CB -0.261 37.082 38.460 -1.862 0.000 1.059 170 Y HN 1.173 nan 8.280 nan 0.000 0.514 171 G N -0.268 108.478 108.800 -0.090 0.000 2.615 171 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.218 171 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.218 171 G C -1.220 173.671 174.900 -0.015 0.000 1.339 171 G CA -0.689 44.454 45.100 0.072 0.000 0.884 171 G HN 0.405 nan 8.290 nan 0.000 0.559 172 H N -1.178 118.051 119.070 0.265 0.000 2.538 172 H HA 0.582 5.136 4.556 -0.003 0.000 0.353 172 H C 0.727 176.254 175.328 0.332 0.000 1.109 172 H CA -0.662 55.524 56.048 0.230 0.000 1.192 172 H CB 1.201 31.175 29.762 0.353 0.000 1.555 172 H HN 0.375 nan 8.280 nan 0.000 0.518 173 F N 0.490 120.658 119.950 0.363 0.000 2.546 173 F HA -0.152 4.373 4.527 -0.002 0.000 0.298 173 F C 1.474 177.432 175.800 0.263 0.000 1.120 173 F CA 0.722 58.892 58.000 0.283 0.000 1.456 173 F CB 0.108 39.290 39.000 0.304 0.000 1.088 173 F HN 0.709 nan 8.300 nan 0.000 0.572 174 D N -0.235 120.444 120.400 0.465 0.000 2.312 174 D HA -0.175 4.464 4.640 -0.003 0.000 0.211 174 D C 1.050 177.520 176.300 0.283 0.000 0.964 174 D CA 1.450 55.654 54.000 0.340 0.000 0.877 174 D CB -0.361 40.647 40.800 0.346 0.000 0.924 174 D HN 0.472 nan 8.370 nan 0.000 0.515 175 N N -0.964 117.915 118.700 0.298 0.000 2.200 175 N HA 0.005 4.744 4.740 -0.003 0.000 0.233 175 N C -0.458 175.211 175.510 0.264 0.000 1.236 175 N CA -0.270 52.917 53.050 0.229 0.000 0.845 175 N CB 0.433 39.010 38.487 0.149 0.000 1.257 175 N HN -0.033 nan 8.380 nan 0.000 0.472 176 V N 3.068 123.181 119.914 0.332 0.000 2.485 176 V HA 0.232 4.350 4.120 -0.003 0.000 0.287 176 V C -2.087 174.197 176.094 0.316 0.000 1.022 176 V CA -1.008 61.510 62.300 0.364 0.000 1.067 176 V CB 0.365 32.469 31.823 0.468 0.000 0.967 176 V HN 0.156 nan 8.190 nan 0.000 0.479 177 P HA 0.038 nan 4.420 nan 0.000 0.264 177 P C 0.655 177.965 177.300 0.017 0.000 1.183 177 P CA 0.259 63.433 63.100 0.123 0.000 0.763 177 P CB 0.701 32.410 31.700 0.014 0.000 0.807 178 A N 4.326 127.056 122.820 -0.151 0.000 1.986 178 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 178 A C 2.138 179.482 177.584 -0.399 0.000 1.171 178 A CA 2.175 54.030 52.037 -0.305 0.000 0.640 178 A CB -1.530 17.054 19.000 -0.693 0.000 0.811 178 A HN 0.561 nan 8.150 nan 0.000 0.451 179 A N -1.142 121.422 122.820 -0.425 0.000 1.908 179 A HA -0.105 4.214 4.320 -0.003 0.000 0.218 179 A C 2.060 179.530 177.584 -0.190 0.000 1.181 179 A CA 1.706 53.517 52.037 -0.375 0.000 0.627 179 A CB -0.774 17.896 19.000 -0.550 0.000 0.818 179 A HN 0.602 nan 8.150 nan 0.000 0.445 180 Y N -0.236 120.103 120.300 0.064 0.000 2.163 180 Y HA -0.123 4.425 4.550 -0.003 0.000 0.288 180 Y C 2.623 178.442 175.900 -0.135 0.000 1.136 180 Y CA 1.177 59.402 58.100 0.208 0.000 1.147 180 Y CB -0.905 37.889 38.460 0.556 0.000 0.987 180 Y HN 0.075 nan 8.280 nan 0.000 0.509 181 V N 0.178 120.008 119.914 -0.140 0.000 2.332 181 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 181 V C 2.072 177.892 176.094 -0.457 0.000 1.055 181 V CA 1.820 63.776 62.300 -0.574 0.000 1.038 181 V CB -0.758 30.252 31.823 -1.355 0.000 0.651 181 V HN 0.389 nan 8.190 nan 0.000 0.450 182 L N -1.212 119.803 121.223 -0.346 0.000 2.509 182 L HA 0.048 4.386 4.340 -0.003 0.000 0.222 182 L C 2.334 179.212 176.870 0.014 0.000 1.123 182 L CA 0.648 55.413 54.840 -0.126 0.000 0.856 182 L CB -0.319 41.634 42.059 -0.176 0.000 0.985 182 L HN 0.243 nan 8.230 nan 0.000 0.456 183 K N -0.714 119.606 120.400 -0.133 0.000 2.116 183 K HA -0.146 4.173 4.320 -0.003 0.000 0.203 183 K C 1.965 178.429 176.600 -0.227 0.000 1.052 183 K CA 1.085 57.262 56.287 -0.182 0.000 0.952 183 K CB -0.056 32.322 32.500 -0.202 0.000 0.729 183 K HN 0.124 nan 8.250 nan 0.000 0.446 184 Y N 1.375 121.294 120.300 -0.636 0.000 2.134 184 Y HA -0.000 4.548 4.550 -0.002 0.000 0.283 184 Y C 0.776 176.467 175.900 -0.347 0.000 1.108 184 Y CA 1.029 58.685 58.100 -0.739 0.000 1.096 184 Y CB -0.414 37.091 38.460 -1.591 0.000 1.005 184 Y HN -0.171 nan 8.280 nan 0.000 0.487 185 L N 3.390 124.202 121.223 -0.685 0.000 2.583 185 L HA 0.177 4.516 4.340 -0.003 0.000 0.239 185 L C -0.357 176.483 176.870 -0.050 0.000 1.347 185 L CA -0.484 53.998 54.840 -0.598 0.000 1.246 185 L CB -1.172 40.404 42.059 -0.806 0.000 1.496 185 L HN 0.366 nan 8.230 nan 0.000 0.413 186 D N -1.406 119.007 120.400 0.022 0.000 2.354 186 D HA -0.152 4.487 4.640 -0.003 0.000 0.238 186 D C 1.127 177.591 176.300 0.273 0.000 1.250 186 D CA -0.247 53.926 54.000 0.288 0.000 0.911 186 D CB 0.661 41.561 40.800 0.167 0.000 1.163 186 D HN 0.080 nan 8.370 nan 0.000 0.456 187 F N 0.421 120.546 119.950 0.292 0.000 2.095 187 F HA -0.193 4.333 4.527 -0.003 0.000 0.298 187 F C 2.130 177.956 175.800 0.043 0.000 1.104 187 F CA 1.406 59.527 58.000 0.201 0.000 1.232 187 F CB -0.186 38.941 39.000 0.212 0.000 0.987 187 F HN 0.209 nan 8.300 nan 0.000 0.475 188 V N -0.716 119.318 119.914 0.199 0.000 2.343 188 V HA -0.304 3.815 4.120 -0.003 0.000 0.247 188 V C 2.252 178.300 176.094 -0.077 0.000 1.051 188 V CA 2.309 64.645 62.300 0.060 0.000 1.036 188 V CB -1.138 30.732 31.823 0.078 0.000 0.654 188 V HN 0.391 nan 8.190 nan 0.000 0.451 189 T N -0.060 114.454 114.554 -0.066 0.000 2.708 189 T HA -0.269 4.080 4.350 -0.003 0.000 0.266 189 T C 1.903 176.505 174.700 -0.163 0.000 1.037 189 T CA 2.157 64.204 62.100 -0.089 0.000 1.146 189 T CB -0.348 68.498 68.868 -0.035 0.000 0.865 189 T HN 0.354 nan 8.240 nan 0.000 0.435 190 M N 0.859 120.229 119.600 -0.384 0.000 2.108 190 M HA -0.051 4.428 4.480 -0.003 0.000 0.261 190 M C 1.945 177.928 176.300 -0.529 0.000 1.066 190 M CA 1.589 56.481 55.300 -0.680 0.000 1.107 190 M CB -0.484 31.363 32.600 -1.256 0.000 1.356 190 M HN 0.061 nan 8.290 nan 0.000 0.406 191 M N -0.929 118.377 119.600 -0.489 0.000 2.132 191 M HA -0.110 4.368 4.480 -0.003 0.000 0.263 191 M C 2.270 178.422 176.300 -0.248 0.000 1.065 191 M CA 1.468 56.543 55.300 -0.375 0.000 1.122 191 M CB -1.602 30.819 32.600 -0.298 0.000 1.365 191 M HN 0.289 nan 8.290 nan 0.000 0.411 192 S N 0.365 115.931 115.700 -0.225 0.000 2.356 192 S HA -0.101 4.367 4.470 -0.003 0.000 0.223 192 S C 1.794 176.217 174.600 -0.294 0.000 1.032 192 S CA 1.179 59.226 58.200 -0.254 0.000 1.005 192 S CB -0.438 62.573 63.200 -0.316 0.000 0.867 192 S HN 0.303 nan 8.310 nan 0.000 0.449 193 F N 1.855 121.610 119.950 -0.324 0.000 2.095 193 F HA -0.153 4.373 4.527 -0.003 0.000 0.298 193 F C 2.577 178.211 175.800 -0.277 0.000 1.104 193 F CA 1.073 58.889 58.000 -0.306 0.000 1.232 193 F CB -0.698 38.066 39.000 -0.393 0.000 0.987 193 F HN 0.184 nan 8.300 nan 0.000 0.475 194 A N -0.591 122.146 122.820 -0.137 0.000 1.933 194 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 194 A C 2.165 179.668 177.584 -0.135 0.000 1.175 194 A CA 1.778 53.715 52.037 -0.166 0.000 0.628 194 A CB -0.684 18.177 19.000 -0.230 0.000 0.814 194 A HN 0.350 nan 8.150 nan 0.000 0.444 195 K N -1.406 118.906 120.400 -0.146 0.000 2.365 195 K HA 0.080 4.399 4.320 -0.003 0.000 0.199 195 K C 1.032 177.562 176.600 -0.116 0.000 1.045 195 K CA 0.804 57.019 56.287 -0.121 0.000 0.962 195 K CB -0.255 32.172 32.500 -0.121 0.000 0.759 195 K HN 0.719 nan 8.250 nan 0.000 0.469 196 G N 1.849 110.562 108.800 -0.145 0.000 2.136 196 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.242 196 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.242 196 G C -0.371 174.427 174.900 -0.169 0.000 0.989 196 G CA 0.371 45.385 45.100 -0.143 0.000 0.682 196 G HN 0.474 nan 8.290 nan 0.000 0.522 197 D N 0.678 120.951 120.400 -0.212 0.000 2.517 197 D HA 0.505 5.144 4.640 -0.003 0.000 0.220 197 D C 0.495 176.609 176.300 -0.309 0.000 1.158 197 D CA 0.029 53.910 54.000 -0.199 0.000 0.992 197 D CB -0.344 40.351 40.800 -0.175 0.000 1.058 197 D HN 0.388 nan 8.370 nan 0.000 0.516 198 L N 2.013 123.083 121.223 -0.255 0.000 2.401 198 L HA 0.502 4.840 4.340 -0.003 0.000 0.266 198 L C -0.607 176.203 176.870 -0.100 0.000 0.991 198 L CA -1.143 53.496 54.840 -0.336 0.000 0.818 198 L CB 1.901 43.742 42.059 -0.363 0.000 1.321 198 L HN 0.113 nan 8.230 nan 0.000 0.413 199 W N 1.612 122.683 121.300 -0.382 0.000 2.365 199 W HA 0.614 5.272 4.660 -0.002 0.000 0.316 199 W C 0.339 176.478 176.519 -0.633 0.000 1.164 199 W CA -0.852 56.167 57.345 -0.544 0.000 1.204 199 W CB 1.424 30.529 29.460 -0.592 0.000 1.213 199 W HN 0.447 nan 8.180 nan 0.000 0.539 200 T N -0.868 113.359 114.554 -0.546 0.000 2.865 200 T HA 0.685 5.033 4.350 -0.003 0.000 0.294 200 T C -1.263 173.074 174.700 -0.605 0.000 1.119 200 T CA -0.877 60.994 62.100 -0.380 0.000 1.007 200 T CB 2.167 70.992 68.868 -0.071 0.000 1.225 200 T HN 0.385 nan 8.240 nan 0.000 0.515 201 W N 0.123 121.466 121.300 0.071 0.000 2.781 201 W HA 0.567 5.225 4.660 -0.003 0.000 0.333 201 W C 0.872 177.436 176.519 0.076 0.000 1.047 201 W CA -1.099 56.275 57.345 0.048 0.000 1.236 201 W CB 2.078 31.554 29.460 0.026 0.000 1.394 201 W HN 1.048 nan 8.180 nan 0.000 0.466 202 A N 1.644 124.625 122.820 0.268 0.000 1.933 202 A HA -0.179 4.140 4.320 -0.003 0.000 0.218 202 A C 1.299 179.104 177.584 0.368 0.000 1.175 202 A CA 1.668 53.901 52.037 0.325 0.000 0.628 202 A CB -0.192 18.983 19.000 0.292 0.000 0.814 202 A HN 0.562 nan 8.150 nan 0.000 0.444 203 D N -0.827 119.743 120.400 0.284 0.000 2.340 203 D HA 0.360 4.999 4.640 -0.003 0.000 0.217 203 D C 0.825 177.214 176.300 0.147 0.000 1.081 203 D CA 1.152 55.275 54.000 0.204 0.000 0.842 203 D CB 0.159 41.049 40.800 0.149 0.000 0.934 203 D HN 0.608 nan 8.370 nan 0.000 0.511 204 G N 0.957 109.880 108.800 0.205 0.000 2.712 204 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.686 204 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.686 204 G C 1.052 175.964 174.900 0.020 0.000 1.181 204 G CA -0.107 45.074 45.100 0.134 0.000 0.762 204 G HN 0.033 nan 8.290 nan 0.000 0.641 205 T N -1.438 113.110 114.554 -0.010 0.000 2.778 205 T HA -0.261 4.087 4.350 -0.003 0.000 0.269 205 T C 2.063 176.597 174.700 -0.277 0.000 1.050 205 T CA 2.270 64.174 62.100 -0.327 0.000 1.137 205 T CB -0.225 68.495 68.868 -0.247 0.000 0.860 205 T HN 0.866 nan 8.240 nan 0.000 0.468 206 Q N 0.995 120.721 119.800 -0.122 0.000 2.170 206 Q HA -0.066 4.273 4.340 -0.003 0.000 0.203 206 Q C 2.549 178.455 176.000 -0.156 0.000 0.976 206 Q CA 1.336 57.104 55.803 -0.058 0.000 0.858 206 Q CB -0.557 28.136 28.738 -0.075 0.000 0.907 206 Q HN 0.740 nan 8.270 nan 0.000 0.433 207 A N 1.563 124.219 122.820 -0.273 0.000 1.883 207 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 207 A C 2.130 179.265 177.584 -0.748 0.000 1.186 207 A CA 2.019 53.768 52.037 -0.480 0.000 0.624 207 A CB -0.830 17.975 19.000 -0.325 0.000 0.822 207 A HN 0.697 nan 8.150 nan 0.000 0.444 208 M N -2.799 116.427 119.600 -0.622 0.000 2.296 208 M HA -0.003 4.476 4.480 -0.003 0.000 0.265 208 M C 1.764 177.694 176.300 -0.616 0.000 1.064 208 M CA 1.688 56.618 55.300 -0.617 0.000 1.109 208 M CB -0.773 31.375 32.600 -0.752 0.000 1.396 208 M HN 0.189 nan 8.290 nan 0.000 0.430 209 F N 1.813 121.594 119.950 -0.282 0.000 2.206 209 F HA 0.013 4.539 4.527 -0.003 0.000 0.298 209 F C 2.398 178.132 175.800 -0.109 0.000 1.090 209 F CA 1.306 59.206 58.000 -0.168 0.000 1.323 209 F CB -0.677 38.225 39.000 -0.162 0.000 1.028 209 F HN 0.223 nan 8.300 nan 0.000 0.492 210 E N -0.582 119.605 120.200 -0.021 0.000 2.085 210 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 210 E C 1.910 178.553 176.600 0.071 0.000 0.994 210 E CA 1.782 58.179 56.400 -0.004 0.000 0.801 210 E CB -0.413 29.241 29.700 -0.077 0.000 0.743 210 E HN 0.618 nan 8.360 nan 0.000 0.453 211 H N -0.172 118.880 119.070 -0.030 0.000 2.389 211 H HA -0.094 4.461 4.556 -0.003 0.000 0.299 211 H C 2.202 177.505 175.328 -0.041 0.000 1.081 211 H CA 0.503 56.525 56.048 -0.043 0.000 1.345 211 H CB 0.095 29.814 29.762 -0.072 0.000 1.393 211 H HN 0.056 nan 8.280 nan 0.000 0.520 212 L N 1.571 122.822 121.223 0.045 0.000 2.012 212 L HA -0.206 4.133 4.340 -0.003 0.000 0.210 212 L C 2.039 178.946 176.870 0.061 0.000 1.073 212 L CA 1.813 56.666 54.840 0.022 0.000 0.748 212 L CB -0.786 41.274 42.059 0.000 0.000 0.891 212 L HN 0.170 nan 8.230 nan 0.000 0.431 213 N N -0.250 118.505 118.700 0.092 0.000 2.061 213 N HA -0.230 4.509 4.740 -0.003 0.000 0.193 213 N C 1.780 177.344 175.510 0.090 0.000 1.030 213 N CA 1.987 55.098 53.050 0.102 0.000 0.856 213 N CB -0.355 38.198 38.487 0.110 0.000 1.023 213 N HN 0.517 nan 8.380 nan 0.000 0.424 214 A N -0.783 122.088 122.820 0.085 0.000 1.972 214 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 214 A C 2.247 179.856 177.584 0.041 0.000 1.169 214 A CA 2.179 54.255 52.037 0.065 0.000 0.635 214 A CB -1.392 17.650 19.000 0.069 0.000 0.810 214 A HN 0.624 nan 8.150 nan 0.000 0.446 215 T N -1.855 112.721 114.554 0.036 0.000 3.072 215 T HA 0.192 4.541 4.350 -0.003 0.000 0.266 215 T C 0.693 175.408 174.700 0.026 0.000 1.127 215 T CA 0.098 62.208 62.100 0.016 0.000 1.107 215 T CB -0.657 68.211 68.868 0.001 0.000 0.910 215 T HN 0.250 nan 8.240 nan 0.000 0.513 216 L N 1.790 123.047 121.223 0.056 0.000 2.439 216 L HA 0.225 4.564 4.340 -0.003 0.000 0.269 216 L C 2.008 178.912 176.870 0.056 0.000 1.179 216 L CA -0.167 54.737 54.840 0.107 0.000 0.828 216 L CB 0.607 42.785 42.059 0.198 0.000 1.106 216 L HN 0.241 nan 8.230 nan 0.000 0.467 217 E N 1.598 121.823 120.200 0.043 0.000 2.118 217 E HA -0.173 4.176 4.350 -0.003 0.000 0.195 217 E C 0.030 176.324 176.600 -0.510 0.000 0.992 217 E CA 1.089 57.359 56.400 -0.216 0.000 0.804 217 E CB 0.249 29.829 29.700 -0.201 0.000 0.741 217 E HN 0.512 nan 8.360 nan 0.000 0.458 218 H N 0.478 119.543 119.070 -0.008 0.000 2.645 218 H HA 0.317 4.872 4.556 -0.003 0.000 0.257 218 H C -2.409 172.967 175.328 0.080 0.000 1.269 218 H CA -2.306 53.684 56.048 -0.097 0.000 1.409 218 H CB 0.886 30.383 29.762 -0.442 0.000 1.434 218 H HN 0.136 nan 8.280 nan 0.000 0.505 219 P HA -0.030 nan 4.420 nan 0.000 0.267 219 P C 0.137 177.525 177.300 0.146 0.000 1.201 219 P CA -0.078 63.106 63.100 0.141 0.000 0.775 219 P CB 0.741 32.497 31.700 0.093 0.000 0.854 220 A N 2.498 125.402 122.820 0.139 0.000 2.561 220 A HA -0.018 4.301 4.320 -0.003 0.000 0.234 220 A C 0.259 177.904 177.584 0.103 0.000 1.055 220 A CA 0.160 52.272 52.037 0.124 0.000 0.756 220 A CB -0.418 18.643 19.000 0.102 0.000 0.986 220 A HN 0.535 nan 8.150 nan 0.000 0.505 221 E N 1.724 121.988 120.200 0.107 0.000 2.259 221 E HA 0.297 4.645 4.350 -0.003 0.000 0.281 221 E C -0.019 176.639 176.600 0.097 0.000 1.037 221 E CA -0.121 56.346 56.400 0.111 0.000 0.854 221 E CB 0.874 30.667 29.700 0.155 0.000 1.051 221 E HN 0.601 nan 8.360 nan 0.000 0.409 222 R N 1.997 122.544 120.500 0.079 0.000 2.797 222 R HA 0.330 4.669 4.340 -0.003 0.000 0.251 222 R C 0.111 176.434 176.300 0.038 0.000 1.107 222 R CA -0.985 55.143 56.100 0.046 0.000 1.084 222 R CB 0.686 31.012 30.300 0.043 0.000 1.205 222 R HN 0.527 nan 8.270 nan 0.000 0.515 223 N N -0.709 117.993 118.700 0.004 0.000 2.721 223 N HA -0.149 4.590 4.740 -0.003 0.000 0.249 223 N C -1.020 174.473 175.510 -0.028 0.000 1.072 223 N CA 0.634 53.678 53.050 -0.011 0.000 0.710 223 N CB -1.219 37.273 38.487 0.008 0.000 0.993 223 N HN 0.192 nan 8.380 nan 0.000 0.547 224 V N 0.766 120.658 119.914 -0.037 0.000 2.348 224 V HA 0.145 4.263 4.120 -0.003 0.000 0.270 224 V C 0.487 176.492 176.094 -0.148 0.000 1.037 224 V CA -0.580 61.669 62.300 -0.086 0.000 0.872 224 V CB 1.783 33.594 31.823 -0.020 0.000 1.002 224 V HN 0.069 nan 8.190 nan 0.000 0.464 225 D N 5.567 125.849 120.400 -0.197 0.000 2.456 225 D HA 0.304 4.943 4.640 -0.003 0.000 0.219 225 D C -0.073 176.073 176.300 -0.256 0.000 1.126 225 D CA -0.290 53.590 54.000 -0.200 0.000 0.890 225 D CB 0.684 41.389 40.800 -0.158 0.000 1.025 225 D HN 0.445 nan 8.370 nan 0.000 0.511 226 I N 3.350 123.754 120.570 -0.276 0.000 2.379 226 I HA 0.042 4.210 4.170 -0.003 0.000 0.290 226 I C 1.836 177.807 176.117 -0.243 0.000 1.063 226 I CA -0.068 61.071 61.300 -0.268 0.000 1.351 226 I CB 1.290 39.141 38.000 -0.248 0.000 1.410 226 I HN 0.393 nan 8.210 nan 0.000 0.505 227 T N 2.983 117.471 114.554 -0.110 0.000 3.039 227 T HA 0.166 4.515 4.350 -0.003 0.000 0.250 227 T C 0.763 175.503 174.700 0.066 0.000 1.052 227 T CA -0.009 62.067 62.100 -0.041 0.000 1.125 227 T CB 0.316 69.162 68.868 -0.035 0.000 0.908 227 T HN 0.574 nan 8.240 nan 0.000 0.473 228 R N -0.301 120.285 120.500 0.142 0.000 2.594 228 R HA 0.642 4.981 4.340 -0.003 0.000 0.265 228 R C -2.188 174.295 176.300 0.305 0.000 1.070 228 R CA -0.768 55.455 56.100 0.204 0.000 0.909 228 R CB 1.524 31.862 30.300 0.063 0.000 1.243 228 R HN 0.254 nan 8.270 nan 0.000 0.455 229 I N 2.852 123.592 120.570 0.283 0.000 2.465 229 I HA 0.443 4.612 4.170 -0.003 0.000 0.291 229 I C -0.344 175.896 176.117 0.204 0.000 1.014 229 I CA -0.800 60.675 61.300 0.291 0.000 1.093 229 I CB 2.362 40.584 38.000 0.370 0.000 1.267 229 I HN 0.769 nan 8.210 nan 0.000 0.431 230 T N 2.137 116.834 114.554 0.237 0.000 2.906 230 T HA 0.629 4.978 4.350 -0.003 0.000 0.295 230 T C -0.407 174.393 174.700 0.167 0.000 1.075 230 T CA -1.012 61.188 62.100 0.166 0.000 1.005 230 T CB 2.196 71.155 68.868 0.152 0.000 1.136 230 T HN 0.599 nan 8.240 nan 0.000 0.498 231 R N 1.329 121.897 120.500 0.114 0.000 2.629 231 R HA 0.389 4.728 4.340 -0.003 0.000 0.277 231 R C -1.040 175.297 176.300 0.060 0.000 1.637 231 R CA -0.497 55.660 56.100 0.094 0.000 1.663 231 R CB 0.813 31.163 30.300 0.084 0.000 1.228 231 R HN 0.631 nan 8.270 nan 0.000 0.632 232 E N 0.607 120.844 120.200 0.062 0.000 2.227 232 E HA 0.235 4.583 4.350 -0.003 0.000 0.268 232 E C -0.254 176.367 176.600 0.035 0.000 0.990 232 E CA -0.704 55.718 56.400 0.038 0.000 0.856 232 E CB 0.835 30.553 29.700 0.030 0.000 1.159 232 E HN 0.183 nan 8.360 nan 0.000 0.401 233 D N 1.008 121.421 120.400 0.021 0.000 2.837 233 D HA -0.205 4.433 4.640 -0.003 0.000 0.230 233 D C 0.602 176.915 176.300 0.023 0.000 1.152 233 D CA 1.221 55.232 54.000 0.019 0.000 0.736 233 D CB -1.337 39.476 40.800 0.021 0.000 1.084 233 D HN 0.926 nan 8.370 nan 0.000 0.429 234 G N -0.788 108.023 108.800 0.019 0.000 2.168 234 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.257 234 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.257 234 G C 0.289 175.208 174.900 0.033 0.000 0.997 234 G CA 1.016 46.126 45.100 0.017 0.000 0.708 234 G HN 0.392 nan 8.290 nan 0.000 0.520 235 K N -0.924 119.506 120.400 0.051 0.000 2.395 235 K HA 0.789 5.108 4.320 -0.003 0.000 0.245 235 K C -0.321 176.337 176.600 0.097 0.000 1.017 235 K CA -0.885 55.446 56.287 0.075 0.000 0.852 235 K CB 2.329 34.883 32.500 0.091 0.000 1.311 235 K HN 0.201 nan 8.250 nan 0.000 0.452 236 V N 1.128 121.111 119.914 0.115 0.000 2.448 236 V HA 0.268 4.387 4.120 -0.003 0.000 0.295 236 V C -0.956 175.239 176.094 0.167 0.000 1.025 236 V CA -0.793 61.590 62.300 0.138 0.000 0.859 236 V CB 1.266 33.160 31.823 0.118 0.000 0.988 236 V HN 0.680 nan 8.190 nan 0.000 0.431 237 H N 4.077 123.212 119.070 0.108 0.000 2.505 237 H HA 0.698 5.252 4.556 -0.003 0.000 0.338 237 H C -0.911 174.485 175.328 0.113 0.000 1.057 237 H CA -0.377 55.721 56.048 0.082 0.000 1.202 237 H CB 1.398 31.203 29.762 0.072 0.000 1.466 237 H HN 0.602 nan 8.280 nan 0.000 0.499 238 I N 5.209 125.669 120.570 -0.184 0.000 2.389 238 I HA 0.197 4.366 4.170 -0.003 0.000 0.288 238 I C -0.378 175.651 176.117 -0.146 0.000 0.999 238 I CA -0.582 60.724 61.300 0.009 0.000 1.129 238 I CB 1.019 39.103 38.000 0.140 0.000 1.288 238 I HN 0.566 nan 8.210 nan 0.000 0.444 239 H N 4.445 123.538 119.070 0.038 0.000 2.488 239 H HA 0.460 5.014 4.556 -0.003 0.000 0.322 239 H C -0.160 175.045 175.328 -0.205 0.000 1.078 239 H CA -0.292 55.745 56.048 -0.020 0.000 1.260 239 H CB 1.991 31.788 29.762 0.057 0.000 1.425 239 H HN 0.596 nan 8.280 nan 0.000 0.471 240 T N -1.355 113.011 114.554 -0.314 0.000 2.901 240 T HA 0.103 4.452 4.350 -0.003 0.000 0.293 240 T C 1.400 175.902 174.700 -0.330 0.000 1.084 240 T CA -0.421 61.383 62.100 -0.494 0.000 1.008 240 T CB 1.443 69.647 68.868 -1.107 0.000 1.170 240 T HN 0.528 nan 8.240 nan 0.000 0.509 241 T N -1.559 112.831 114.554 -0.273 0.000 2.977 241 T HA -0.021 4.327 4.350 -0.003 0.000 0.271 241 T C 0.670 175.289 174.700 -0.136 0.000 1.105 241 T CA 1.254 63.259 62.100 -0.157 0.000 1.116 241 T CB -0.354 68.442 68.868 -0.120 0.000 0.878 241 T HN 0.648 nan 8.240 nan 0.000 0.509 242 D N -0.424 119.839 120.400 -0.228 0.000 2.479 242 D HA 0.215 4.853 4.640 -0.003 0.000 0.221 242 D C 0.503 176.843 176.300 0.068 0.000 1.104 242 D CA 0.026 53.981 54.000 -0.075 0.000 0.849 242 D CB 0.684 41.476 40.800 -0.013 0.000 1.072 242 D HN 0.710 nan 8.370 nan 0.000 0.502 243 W N 1.297 122.602 121.300 0.009 0.000 2.937 243 W HA 0.430 5.088 4.660 -0.003 0.000 0.360 243 W C -2.074 174.429 176.519 -0.026 0.000 1.215 243 W CA -0.947 56.395 57.345 -0.005 0.000 1.183 243 W CB 0.351 29.798 29.460 -0.022 0.000 1.458 243 W HN -0.171 nan 8.180 nan 0.000 0.574 244 D N 0.207 120.876 120.400 0.448 0.000 2.970 244 D HA 0.661 5.299 4.640 -0.003 0.000 0.230 244 D C -1.156 175.179 176.300 0.059 0.000 1.276 244 D CA -0.599 53.515 54.000 0.190 0.000 0.910 244 D CB 2.454 43.230 40.800 -0.041 0.000 1.590 244 D HN 0.434 nan 8.370 nan 0.000 0.551 245 R N 0.915 121.289 120.500 -0.210 0.000 2.774 245 R HA 0.507 4.846 4.340 -0.003 0.000 0.272 245 R C -1.213 174.774 176.300 -0.521 0.000 1.000 245 R CA -1.086 54.840 56.100 -0.290 0.000 0.906 245 R CB 2.444 32.593 30.300 -0.252 0.000 1.227 245 R HN 0.643 nan 8.270 nan 0.000 0.468 246 E N 0.999 121.065 120.200 -0.223 0.000 2.191 246 E HA 0.459 4.808 4.350 -0.003 0.000 0.274 246 E C -1.097 175.493 176.600 -0.016 0.000 0.948 246 E CA -0.385 55.988 56.400 -0.045 0.000 0.802 246 E CB 1.627 31.414 29.700 0.144 0.000 1.137 246 E HN 0.449 nan 8.360 nan 0.000 0.397 247 S N 2.352 118.070 115.700 0.030 0.000 2.667 247 S HA 0.240 4.708 4.470 -0.003 0.000 0.292 247 S C -0.402 174.242 174.600 0.074 0.000 1.126 247 S CA -0.799 57.429 58.200 0.048 0.000 0.881 247 S CB 1.460 64.696 63.200 0.061 0.000 1.132 247 S HN 0.617 nan 8.310 nan 0.000 0.492 248 D N 0.225 120.676 120.400 0.085 0.000 2.277 248 D HA 0.176 4.815 4.640 -0.003 0.000 0.209 248 D C 0.045 176.407 176.300 0.103 0.000 0.970 248 D CA 0.961 55.015 54.000 0.091 0.000 0.874 248 D CB 0.426 41.285 40.800 0.098 0.000 0.982 248 D HN 0.170 nan 8.370 nan 0.000 0.504 249 V N 1.308 121.304 119.914 0.136 0.000 2.841 249 V HA 0.342 4.460 4.120 -0.003 0.000 0.310 249 V C -1.095 175.105 176.094 0.177 0.000 1.090 249 V CA -0.984 61.424 62.300 0.180 0.000 0.930 249 V CB 2.997 34.984 31.823 0.274 0.000 1.014 249 V HN -0.105 nan 8.190 nan 0.000 0.425 250 L N 4.924 126.242 121.223 0.160 0.000 2.325 250 L HA 0.769 5.107 4.340 -0.003 0.000 0.281 250 L C -0.757 176.197 176.870 0.139 0.000 1.004 250 L CA -0.116 54.793 54.840 0.115 0.000 0.823 250 L CB 1.783 43.871 42.059 0.048 0.000 1.236 250 L HN 0.467 nan 8.230 nan 0.000 0.415 251 V N 6.604 126.593 119.914 0.126 0.000 2.384 251 V HA 0.435 4.553 4.120 -0.003 0.000 0.287 251 V C -0.105 176.006 176.094 0.029 0.000 1.020 251 V CA -0.544 61.819 62.300 0.107 0.000 0.850 251 V CB 1.502 33.378 31.823 0.087 0.000 0.987 251 V HN 0.572 nan 8.190 nan 0.000 0.436 252 L N 4.912 126.120 121.223 -0.025 0.000 2.265 252 L HA 0.456 4.794 4.340 -0.003 0.000 0.289 252 L C 1.034 177.915 176.870 0.020 0.000 1.033 252 L CA -0.121 54.682 54.840 -0.062 0.000 0.814 252 L CB 1.750 43.672 42.059 -0.229 0.000 1.203 252 L HN 0.838 nan 8.230 nan 0.000 0.423 253 T N -0.693 113.880 114.554 0.032 0.000 3.132 253 T HA 0.250 4.598 4.350 -0.003 0.000 0.274 253 T C 0.181 174.902 174.700 0.035 0.000 1.011 253 T CA -0.312 61.816 62.100 0.047 0.000 0.899 253 T CB -0.040 68.859 68.868 0.053 0.000 1.089 253 T HN 0.266 nan 8.240 nan 0.000 0.543 254 V N -1.940 117.990 119.914 0.028 0.000 2.975 254 V HA 0.755 4.874 4.120 -0.003 0.000 0.318 254 V C -2.936 173.167 176.094 0.015 0.000 1.077 254 V CA -3.214 59.106 62.300 0.034 0.000 1.000 254 V CB 0.736 32.606 31.823 0.078 0.000 1.066 254 V HN -0.095 nan 8.190 nan 0.000 0.452 255 P HA 0.227 nan 4.420 nan 0.000 0.263 255 P C 0.706 178.001 177.300 -0.008 0.000 1.195 255 P CA 0.229 63.298 63.100 -0.053 0.000 0.762 255 P CB 0.371 31.860 31.700 -0.351 0.000 0.799 256 L N 2.800 123.978 121.223 -0.075 0.000 2.179 256 L HA -0.117 4.222 4.340 -0.003 0.000 0.208 256 L C 2.368 179.264 176.870 0.044 0.000 1.096 256 L CA 1.025 55.745 54.840 -0.200 0.000 0.779 256 L CB -0.661 40.890 42.059 -0.846 0.000 0.922 256 L HN 0.460 nan 8.230 nan 0.000 0.443 257 E N 1.587 121.840 120.200 0.088 0.000 2.106 257 E HA -0.244 4.104 4.350 -0.003 0.000 0.192 257 E C 1.698 178.366 176.600 0.114 0.000 0.984 257 E CA 1.326 57.825 56.400 0.166 0.000 0.806 257 E CB -0.196 29.597 29.700 0.154 0.000 0.750 257 E HN 0.464 nan 8.360 nan 0.000 0.458 258 K N -0.128 120.316 120.400 0.073 0.000 2.155 258 K HA -0.033 4.285 4.320 -0.003 0.000 0.203 258 K C 2.032 178.699 176.600 0.111 0.000 1.052 258 K CA 1.019 57.359 56.287 0.088 0.000 0.948 258 K CB -0.388 32.137 32.500 0.041 0.000 0.728 258 K HN 0.073 nan 8.250 nan 0.000 0.448 259 F N 2.260 122.151 119.950 -0.099 0.000 2.202 259 F HA -0.164 4.362 4.527 -0.003 0.000 0.301 259 F C 1.523 177.025 175.800 -0.497 0.000 1.082 259 F CA 1.230 58.943 58.000 -0.477 0.000 1.313 259 F CB -0.241 38.647 39.000 -0.187 0.000 1.024 259 F HN -0.114 nan 8.300 nan 0.000 0.495 260 L N -0.039 121.023 121.223 -0.268 0.000 2.189 260 L HA -0.242 4.097 4.340 -0.003 0.000 0.214 260 L C 1.635 178.322 176.870 -0.304 0.000 1.097 260 L CA 1.445 56.120 54.840 -0.274 0.000 0.764 260 L CB -0.843 41.202 42.059 -0.023 0.000 0.900 260 L HN 0.080 nan 8.230 nan 0.000 0.436 261 D N -1.144 119.122 120.400 -0.223 0.000 2.347 261 D HA -0.088 4.550 4.640 -0.003 0.000 0.213 261 D C 0.936 177.223 176.300 -0.022 0.000 0.985 261 D CA 0.779 54.734 54.000 -0.075 0.000 0.879 261 D CB 0.212 41.041 40.800 0.048 0.000 0.919 261 D HN 0.610 nan 8.370 nan 0.000 0.526 262 Y N -1.300 118.913 120.300 -0.145 0.000 2.738 262 Y HA 0.445 4.994 4.550 -0.003 0.000 0.249 262 Y C 0.013 175.802 175.900 -0.183 0.000 1.153 262 Y CA -0.943 57.085 58.100 -0.118 0.000 1.165 262 Y CB -0.226 38.204 38.460 -0.049 0.000 1.235 262 Y HN -0.185 nan 8.280 nan 0.000 0.559 263 S N -0.679 114.694 115.700 -0.546 0.000 2.671 263 S HA 0.331 4.800 4.470 -0.003 0.000 0.299 263 S C -0.531 173.888 174.600 -0.302 0.000 1.116 263 S CA -0.595 57.291 58.200 -0.523 0.000 0.912 263 S CB 1.438 63.876 63.200 -1.269 0.000 1.130 263 S HN 0.285 nan 8.310 nan 0.000 0.501 264 D N 0.690 120.990 120.400 -0.166 0.000 3.032 264 D HA 0.312 4.951 4.640 -0.003 0.000 0.241 264 D C 0.518 176.762 176.300 -0.092 0.000 1.196 264 D CA -0.398 53.547 54.000 -0.092 0.000 0.927 264 D CB -0.720 40.067 40.800 -0.023 0.000 1.129 264 D HN 0.770 nan 8.370 nan 0.000 0.458 265 A N 1.979 124.700 122.820 -0.164 0.000 2.545 265 A HA 0.198 4.516 4.320 -0.003 0.000 0.253 265 A C 0.619 178.163 177.584 -0.066 0.000 1.074 265 A CA -0.272 51.700 52.037 -0.108 0.000 0.760 265 A CB -0.009 18.902 19.000 -0.149 0.000 1.005 265 A HN 0.570 nan 8.150 nan 0.000 0.506 266 D N 1.897 122.272 120.400 -0.042 0.000 2.380 266 D HA 0.063 4.701 4.640 -0.003 0.000 0.254 266 D C 0.325 176.573 176.300 -0.086 0.000 1.288 266 D CA -0.109 53.857 54.000 -0.057 0.000 1.008 266 D CB 0.313 41.085 40.800 -0.047 0.000 1.099 266 D HN 0.363 nan 8.370 nan 0.000 0.537 267 D N -0.984 119.369 120.400 -0.078 0.000 2.097 267 D HA -0.111 4.528 4.640 -0.003 0.000 0.197 267 D C 1.398 177.643 176.300 -0.092 0.000 0.984 267 D CA 1.006 54.962 54.000 -0.073 0.000 0.826 267 D CB -0.237 40.531 40.800 -0.053 0.000 0.973 267 D HN 0.388 nan 8.370 nan 0.000 0.460 268 D N 0.823 121.149 120.400 -0.124 0.000 2.117 268 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 268 D C 1.965 178.068 176.300 -0.329 0.000 0.987 268 D CA 0.743 54.643 54.000 -0.166 0.000 0.829 268 D CB -0.225 40.417 40.800 -0.262 0.000 0.961 268 D HN 0.382 nan 8.370 nan 0.000 0.460 269 E N 0.515 120.440 120.200 -0.459 0.000 2.038 269 E HA -0.170 4.178 4.350 -0.003 0.000 0.195 269 E C 2.276 178.529 176.600 -0.577 0.000 1.000 269 E CA 0.851 56.734 56.400 -0.862 0.000 0.803 269 E CB -0.017 29.459 29.700 -0.373 0.000 0.750 269 E HN 0.235 nan 8.360 nan 0.000 0.448 270 R N 0.629 120.992 120.500 -0.230 0.000 2.073 270 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 270 R C 2.457 178.716 176.300 -0.068 0.000 1.134 270 R CA 1.341 57.385 56.100 -0.093 0.000 0.952 270 R CB -0.241 30.019 30.300 -0.067 0.000 0.850 270 R HN 0.259 nan 8.270 nan 0.000 0.433 271 E N -0.049 120.101 120.200 -0.083 0.000 2.031 271 E HA -0.208 4.141 4.350 -0.003 0.000 0.193 271 E C 1.591 178.106 176.600 -0.141 0.000 0.994 271 E CA 1.360 57.703 56.400 -0.094 0.000 0.800 271 E CB -0.017 29.644 29.700 -0.065 0.000 0.752 271 E HN 0.319 nan 8.360 nan 0.000 0.447 272 Y N -0.826 119.355 120.300 -0.197 0.000 2.206 272 Y HA -0.104 4.444 4.550 -0.003 0.000 0.292 272 Y C 2.079 178.187 175.900 0.347 0.000 1.123 272 Y CA 0.919 58.962 58.100 -0.094 0.000 1.142 272 Y CB -0.214 37.892 38.460 -0.591 0.000 1.006 272 Y HN 0.124 nan 8.280 nan 0.000 0.518 273 F N -0.878 119.211 119.950 0.231 0.000 2.365 273 F HA -0.112 4.413 4.527 -0.003 0.000 0.300 273 F C 2.378 178.281 175.800 0.171 0.000 1.090 273 F CA 0.660 58.812 58.000 0.253 0.000 1.408 273 F CB -1.455 37.641 39.000 0.160 0.000 1.060 273 F HN -0.119 nan 8.300 nan 0.000 0.534 274 S N -0.273 115.586 115.700 0.264 0.000 2.469 274 S HA -0.135 4.334 4.470 -0.003 0.000 0.238 274 S C 1.800 176.462 174.600 0.104 0.000 0.998 274 S CA 0.793 59.078 58.200 0.141 0.000 0.957 274 S CB -0.275 62.961 63.200 0.061 0.000 0.764 274 S HN 0.415 nan 8.310 nan 0.000 0.514 275 K N 0.545 121.030 120.400 0.143 0.000 2.418 275 K HA 0.194 4.513 4.320 -0.003 0.000 0.195 275 K C 0.120 176.679 176.600 -0.069 0.000 1.035 275 K CA 0.177 56.492 56.287 0.047 0.000 1.003 275 K CB 0.066 32.627 32.500 0.101 0.000 0.793 275 K HN 0.347 nan 8.250 nan 0.000 0.494 276 I N 3.384 123.942 120.570 -0.020 0.000 2.598 276 I HA -0.003 4.166 4.170 -0.003 0.000 0.284 276 I C 0.455 176.488 176.117 -0.140 0.000 1.140 276 I CA 0.000 61.206 61.300 -0.156 0.000 1.420 276 I CB 0.189 38.168 38.000 -0.035 0.000 1.387 276 I HN 0.076 nan 8.210 nan 0.000 0.553 277 I N 4.495 124.862 120.570 -0.338 0.000 2.910 277 I HA 0.656 4.824 4.170 -0.003 0.000 0.310 277 I C -0.463 175.408 176.117 -0.409 0.000 1.043 277 I CA -0.609 60.487 61.300 -0.342 0.000 1.053 277 I CB 2.181 39.914 38.000 -0.445 0.000 1.242 277 I HN 0.610 nan 8.210 nan 0.000 0.452 278 H N 0.831 119.712 119.070 -0.314 0.000 2.966 278 H HA 0.511 5.065 4.556 -0.003 0.000 0.330 278 H C -1.672 173.607 175.328 -0.081 0.000 1.292 278 H CA -1.009 54.863 56.048 -0.292 0.000 1.127 278 H CB 1.526 31.011 29.762 -0.461 0.000 1.863 278 H HN 0.592 nan 8.280 nan 0.000 0.543 279 Q N 1.046 120.900 119.800 0.090 0.000 2.274 279 Q HA 0.279 4.617 4.340 -0.003 0.000 0.260 279 Q C -0.684 175.481 176.000 0.276 0.000 0.974 279 Q CA -0.706 55.200 55.803 0.170 0.000 0.876 279 Q CB 2.514 31.427 28.738 0.293 0.000 1.297 279 Q HN 0.581 nan 8.270 nan 0.000 0.446 280 Q N 1.976 121.905 119.800 0.214 0.000 2.465 280 Q HA 0.234 4.573 4.340 -0.003 0.000 0.237 280 Q C -1.205 174.957 176.000 0.271 0.000 1.051 280 Q CA -0.317 55.637 55.803 0.252 0.000 0.874 280 Q CB 0.663 29.504 28.738 0.171 0.000 1.207 280 Q HN 0.352 nan 8.270 nan 0.000 0.508 281 Y N 3.083 123.448 120.300 0.109 0.000 2.369 281 Y HA 0.409 4.957 4.550 -0.002 0.000 0.337 281 Y C -0.904 175.034 175.900 0.064 0.000 0.961 281 Y CA -1.331 56.760 58.100 -0.015 0.000 1.186 281 Y CB 0.948 39.187 38.460 -0.368 0.000 1.139 281 Y HN 0.533 nan 8.280 nan 0.000 0.494 282 M N 6.865 126.438 119.600 -0.044 0.000 2.205 282 M HA 0.630 5.109 4.480 -0.003 0.000 0.344 282 M C -1.825 174.297 176.300 -0.295 0.000 1.085 282 M CA -0.686 54.532 55.300 -0.136 0.000 1.001 282 M CB 0.744 33.305 32.600 -0.065 0.000 1.626 282 M HN 0.410 nan 8.290 nan 0.000 0.442 283 V N 4.258 123.998 119.914 -0.291 0.000 2.495 283 V HA 0.459 4.578 4.120 -0.003 0.000 0.298 283 V C -1.268 174.660 176.094 -0.276 0.000 1.031 283 V CA -0.636 61.426 62.300 -0.397 0.000 0.871 283 V CB 2.112 33.787 31.823 -0.246 0.000 0.988 283 V HN 0.814 nan 8.190 nan 0.000 0.432 284 D N 3.131 123.348 120.400 -0.304 0.000 2.502 284 D HA 0.647 5.285 4.640 -0.003 0.000 0.249 284 D C -0.192 175.992 176.300 -0.194 0.000 1.092 284 D CA -0.136 53.743 54.000 -0.201 0.000 0.839 284 D CB 1.855 42.557 40.800 -0.163 0.000 1.264 284 D HN 0.796 nan 8.370 nan 0.000 0.511 285 A N 2.177 124.907 122.820 -0.151 0.000 2.343 285 A HA 0.473 4.792 4.320 -0.003 0.000 0.305 285 A C -0.345 177.098 177.584 -0.235 0.000 1.308 285 A CA -0.465 51.455 52.037 -0.196 0.000 0.949 285 A CB -0.140 18.741 19.000 -0.198 0.000 1.148 285 A HN 0.709 nan 8.150 nan 0.000 0.545 286 C N 2.831 122.007 119.300 -0.207 0.000 2.411 286 C HA 0.627 5.085 4.460 -0.003 0.000 0.330 286 C C 0.224 175.123 174.990 -0.152 0.000 1.224 286 C CA -0.700 58.221 59.018 -0.162 0.000 1.770 286 C CB 0.595 28.271 27.740 -0.108 0.000 2.297 286 C HN 0.774 nan 8.230 nan 0.000 0.507 287 L N 3.430 124.578 121.223 -0.125 0.000 2.289 287 L HA 0.763 5.101 4.340 -0.003 0.000 0.285 287 L C 0.049 176.930 176.870 0.017 0.000 1.049 287 L CA -0.193 54.621 54.840 -0.044 0.000 0.804 287 L CB 1.036 43.062 42.059 -0.054 0.000 1.195 287 L HN 0.644 nan 8.230 nan 0.000 0.428 288 V N 0.159 120.133 119.914 0.099 0.000 2.962 288 V HA 0.600 4.719 4.120 -0.003 0.000 0.313 288 V C -0.533 175.660 176.094 0.166 0.000 1.099 288 V CA -1.051 61.314 62.300 0.109 0.000 0.971 288 V CB 1.985 33.862 31.823 0.091 0.000 1.028 288 V HN 0.680 nan 8.190 nan 0.000 0.430 289 K N 0.659 121.137 120.400 0.130 0.000 2.132 289 K HA 0.528 4.846 4.320 -0.003 0.000 0.241 289 K C -0.322 176.378 176.600 0.167 0.000 1.000 289 K CA -0.444 55.928 56.287 0.142 0.000 0.911 289 K CB 0.668 33.224 32.500 0.095 0.000 1.093 289 K HN 0.911 nan 8.250 nan 0.000 0.460 290 E N 0.432 120.730 120.200 0.164 0.000 2.210 290 E HA -0.279 4.070 4.350 -0.003 0.000 0.201 290 E C -1.018 175.745 176.600 0.272 0.000 1.339 290 E CA 0.261 56.774 56.400 0.187 0.000 0.699 290 E CB -1.531 28.255 29.700 0.143 0.000 1.126 290 E HN 0.369 nan 8.360 nan 0.000 0.355 291 Y N 0.995 121.340 120.300 0.076 0.000 2.895 291 Y HA -0.021 4.527 4.550 -0.002 0.000 0.334 291 Y C -1.540 174.344 175.900 -0.026 0.000 1.261 291 Y CA -1.195 56.921 58.100 0.027 0.000 1.560 291 Y CB 0.441 38.916 38.460 0.026 0.000 1.253 291 Y HN 0.129 nan 8.280 nan 0.000 0.582 292 P HA -0.005 nan 4.420 nan 0.000 0.269 292 P C 0.271 177.225 177.300 -0.575 0.000 1.217 292 P CA 0.298 63.004 63.100 -0.657 0.000 0.783 292 P CB 0.556 31.720 31.700 -0.894 0.000 0.898 293 T N -1.980 112.289 114.554 -0.476 0.000 3.054 293 T HA 0.447 4.795 4.350 -0.003 0.000 0.255 293 T C 0.529 174.848 174.700 -0.635 0.000 1.035 293 T CA -0.083 61.776 62.100 -0.402 0.000 0.941 293 T CB -0.273 68.533 68.868 -0.103 0.000 1.026 293 T HN 0.433 nan 8.240 nan 0.000 0.533 294 I N 0.067 120.132 120.570 -0.842 0.000 2.842 294 I HA 0.381 4.550 4.170 -0.003 0.000 0.296 294 I C -1.309 174.634 176.117 -0.290 0.000 1.538 294 I CA -0.680 60.384 61.300 -0.393 0.000 0.994 294 I CB 2.002 39.907 38.000 -0.157 0.000 1.372 294 I HN -0.028 nan 8.210 nan 0.000 0.478 295 S N 2.384 118.021 115.700 -0.105 0.000 2.584 295 S HA 0.604 5.072 4.470 -0.003 0.000 0.270 295 S C -0.059 174.264 174.600 -0.461 0.000 1.346 295 S CA 0.013 58.090 58.200 -0.206 0.000 1.018 295 S CB 1.157 64.320 63.200 -0.062 0.000 0.899 295 S HN 0.756 nan 8.310 nan 0.000 0.542 296 G N 0.902 109.064 108.800 -1.063 0.000 2.590 296 G HA2 0.599 4.558 3.960 -0.003 0.000 0.310 296 G HA3 0.599 4.558 3.960 -0.003 0.000 0.310 296 G C -1.680 172.672 174.900 -0.914 0.000 1.347 296 G CA -0.511 44.007 45.100 -0.971 0.000 0.963 296 G HN 0.587 nan 8.290 nan 0.000 0.494 297 Y N 0.812 120.689 120.300 -0.705 0.000 2.361 297 Y HA 0.466 5.014 4.550 -0.002 0.000 0.332 297 Y C 0.269 175.983 175.900 -0.309 0.000 1.101 297 Y CA -0.718 57.067 58.100 -0.525 0.000 1.137 297 Y CB 2.749 40.758 38.460 -0.751 0.000 1.207 297 Y HN 0.284 nan 8.280 nan 0.000 0.463 298 V N 4.885 124.822 119.914 0.037 0.000 2.313 298 V HA 0.168 4.287 4.120 -0.003 0.000 0.262 298 V C -2.200 174.037 176.094 0.238 0.000 1.011 298 V CA -1.542 60.831 62.300 0.121 0.000 0.858 298 V CB 0.789 32.650 31.823 0.063 0.000 1.104 298 V HN 0.659 nan 8.190 nan 0.000 0.456 299 P HA -0.174 nan 4.420 nan 0.000 0.217 299 P C 1.211 178.655 177.300 0.241 0.000 1.151 299 P CA 1.472 64.756 63.100 0.308 0.000 0.849 299 P CB 0.317 32.238 31.700 0.368 0.000 0.787 300 D N -1.167 119.373 120.400 0.234 0.000 2.158 300 D HA -0.153 4.486 4.640 -0.003 0.000 0.197 300 D C 1.349 177.737 176.300 0.146 0.000 0.995 300 D CA 1.141 55.246 54.000 0.176 0.000 0.846 300 D CB -0.832 40.073 40.800 0.174 0.000 0.941 300 D HN 0.172 nan 8.370 nan 0.000 0.456 301 N N -0.407 118.398 118.700 0.174 0.000 2.461 301 N HA 0.069 4.807 4.740 -0.003 0.000 0.188 301 N C 1.308 176.946 175.510 0.212 0.000 1.134 301 N CA 0.110 53.271 53.050 0.184 0.000 0.878 301 N CB 0.010 38.646 38.487 0.247 0.000 0.972 301 N HN 0.314 nan 8.380 nan 0.000 0.456 302 M N -0.232 119.491 119.600 0.204 0.000 2.495 302 M HA 0.103 4.582 4.480 -0.003 0.000 0.237 302 M C 0.113 176.571 176.300 0.264 0.000 1.131 302 M CA 0.211 55.636 55.300 0.208 0.000 1.032 302 M CB 0.359 33.051 32.600 0.154 0.000 1.513 302 M HN -0.122 nan 8.290 nan 0.000 0.488 303 R N 0.973 121.589 120.500 0.193 0.000 2.594 303 R HA 0.092 4.431 4.340 -0.003 0.000 0.272 303 R C -1.766 174.540 176.300 0.010 0.000 1.074 303 R CA -1.459 54.722 56.100 0.134 0.000 1.105 303 R CB -0.245 30.101 30.300 0.078 0.000 1.008 303 R HN -0.129 nan 8.270 nan 0.000 0.472 304 P HA -0.135 nan 4.420 nan 0.000 0.220 304 P C 0.213 177.060 177.300 -0.755 0.000 1.148 304 P CA 1.131 63.828 63.100 -0.672 0.000 0.803 304 P CB 0.279 31.510 31.700 -0.782 0.000 0.782 305 E N -0.893 119.082 120.200 -0.375 0.000 2.338 305 E HA -0.086 4.262 4.350 -0.003 0.000 0.197 305 E C 1.285 177.809 176.600 -0.127 0.000 1.007 305 E CA 0.719 56.978 56.400 -0.236 0.000 0.849 305 E CB -0.341 29.339 29.700 -0.033 0.000 0.774 305 E HN 0.122 nan 8.360 nan 0.000 0.506 306 R N 0.434 120.894 120.500 -0.066 0.000 2.586 306 R HA 0.185 4.524 4.340 -0.003 0.000 0.336 306 R C -0.152 176.244 176.300 0.158 0.000 1.060 306 R CA -0.557 55.612 56.100 0.116 0.000 1.079 306 R CB -0.363 29.996 30.300 0.098 0.000 1.317 306 R HN 0.141 nan 8.270 nan 0.000 0.568 307 L N 0.843 122.038 121.223 -0.048 0.000 2.615 307 L HA 0.060 4.399 4.340 -0.003 0.000 0.284 307 L C 1.222 178.104 176.870 0.020 0.000 1.237 307 L CA 1.866 56.691 54.840 -0.026 0.000 0.905 307 L CB 0.310 42.267 42.059 -0.170 0.000 1.149 307 L HN 0.662 nan 8.230 nan 0.000 0.499 308 G N 2.089 110.925 108.800 0.060 0.000 2.213 308 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.236 308 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.236 308 G C 0.521 175.389 174.900 -0.054 0.000 0.991 308 G CA 0.137 45.232 45.100 -0.009 0.000 0.629 308 G HN 0.796 nan 8.290 nan 0.000 0.517 309 H N 0.088 119.208 119.070 0.082 0.000 2.607 309 H HA 0.417 4.971 4.556 -0.002 0.000 0.367 309 H C 0.640 176.059 175.328 0.152 0.000 1.181 309 H CA 0.243 56.353 56.048 0.103 0.000 1.402 309 H CB 1.339 31.172 29.762 0.118 0.000 1.474 309 H HN 0.072 nan 8.280 nan 0.000 0.596 310 V N 3.977 124.091 119.914 0.334 0.000 2.479 310 V HA -0.082 4.037 4.120 -0.003 0.000 0.281 310 V C 1.392 177.707 176.094 0.368 0.000 1.031 310 V CA 0.564 63.064 62.300 0.334 0.000 1.038 310 V CB 0.372 32.429 31.823 0.389 0.000 0.981 310 V HN 0.731 nan 8.190 nan 0.000 0.478 311 M N 4.509 124.277 119.600 0.280 0.000 2.534 311 M HA 0.248 4.726 4.480 -0.003 0.000 0.263 311 M C 0.163 176.514 176.300 0.085 0.000 1.152 311 M CA 0.833 56.260 55.300 0.211 0.000 1.145 311 M CB 0.918 33.639 32.600 0.201 0.000 1.333 311 M HN 0.489 nan 8.290 nan 0.000 0.477 312 V N 0.020 119.971 119.914 0.061 0.000 3.167 312 V HA 0.443 4.562 4.120 -0.003 0.000 0.293 312 V C -2.185 173.951 176.094 0.071 0.000 1.379 312 V CA -0.887 61.267 62.300 -0.243 0.000 1.019 312 V CB 2.349 33.791 31.823 -0.634 0.000 1.115 312 V HN 0.349 nan 8.190 nan 0.000 0.442 313 Y N 4.152 124.435 120.300 -0.029 0.000 2.512 313 Y HA 0.807 5.355 4.550 -0.002 0.000 0.348 313 Y C -1.520 174.443 175.900 0.105 0.000 0.990 313 Y CA -1.604 56.568 58.100 0.119 0.000 1.033 313 Y CB 1.527 40.043 38.460 0.094 0.000 1.259 313 Y HN 0.709 nan 8.280 nan 0.000 0.461 314 Y N 4.389 124.814 120.300 0.209 0.000 2.369 314 Y HA 0.305 4.854 4.550 -0.003 0.000 0.337 314 Y C -0.718 175.249 175.900 0.113 0.000 0.961 314 Y CA -1.652 56.503 58.100 0.092 0.000 1.186 314 Y CB 0.312 38.857 38.460 0.142 0.000 1.139 314 Y HN 0.919 nan 8.280 nan 0.000 0.494 315 H N 7.660 126.700 119.070 -0.050 0.000 2.872 315 H HA 0.235 4.789 4.556 -0.003 0.000 0.273 315 H C 0.654 175.720 175.328 -0.436 0.000 1.205 315 H CA 0.058 55.956 56.048 -0.251 0.000 1.342 315 H CB 0.622 30.287 29.762 -0.161 0.000 1.469 315 H HN 0.956 nan 8.280 nan 0.000 0.487 316 R N 3.800 123.745 120.500 -0.924 0.000 2.087 316 R HA 0.017 4.355 4.340 -0.003 0.000 0.216 316 R C -0.263 175.550 176.300 -0.812 0.000 1.114 316 R CA 0.330 55.744 56.100 -1.145 0.000 1.002 316 R CB 0.446 29.852 30.300 -1.490 0.000 0.903 316 R HN 0.480 nan 8.270 nan 0.000 0.445 317 W N 0.479 121.601 121.300 -0.296 0.000 2.347 317 W HA 0.474 5.133 4.660 -0.002 0.000 0.321 317 W C 0.498 176.940 176.519 -0.129 0.000 0.971 317 W CA -0.859 56.404 57.345 -0.135 0.000 1.508 317 W CB 1.665 31.109 29.460 -0.026 0.000 1.299 317 W HN 0.203 nan 8.180 nan 0.000 0.399 318 A N 1.500 124.339 122.820 0.032 0.000 2.015 318 A HA -0.219 4.099 4.320 -0.003 0.000 0.219 318 A C 1.938 179.665 177.584 0.239 0.000 1.163 318 A CA 1.985 54.078 52.037 0.094 0.000 0.646 318 A CB -0.261 18.838 19.000 0.166 0.000 0.806 318 A HN 0.679 nan 8.150 nan 0.000 0.448 319 D N -0.870 119.630 120.400 0.167 0.000 2.289 319 D HA -0.076 4.563 4.640 -0.003 0.000 0.207 319 D C -0.274 176.026 176.300 0.000 0.000 0.966 319 D CA 0.637 54.690 54.000 0.088 0.000 0.868 319 D CB -0.135 40.704 40.800 0.065 0.000 0.943 319 D HN 0.288 nan 8.370 nan 0.000 0.514 320 D N 0.939 121.318 120.400 -0.035 0.000 2.462 320 D HA 0.171 4.809 4.640 -0.003 0.000 0.245 320 D C -1.934 174.004 176.300 -0.603 0.000 1.122 320 D CA -2.329 51.548 54.000 -0.204 0.000 0.864 320 D CB 2.211 42.948 40.800 -0.106 0.000 1.098 320 D HN -0.150 nan 8.370 nan 0.000 0.541 321 P HA -0.008 nan 4.420 nan 0.000 0.242 321 P C 0.122 176.801 177.300 -1.036 0.000 1.197 321 P CA 0.552 62.680 63.100 -1.621 0.000 0.765 321 P CB 0.002 31.177 31.700 -0.874 0.000 0.936 322 H N -1.935 116.925 119.070 -0.349 0.000 2.505 322 H HA 0.230 4.784 4.556 -0.002 0.000 0.286 322 H C 1.040 176.402 175.328 0.056 0.000 1.072 322 H CA -0.543 55.456 56.048 -0.082 0.000 1.141 322 H CB 0.359 30.128 29.762 0.012 0.000 1.550 322 H HN 0.060 nan 8.280 nan 0.000 0.547 323 Q N 0.560 120.407 119.800 0.078 0.000 2.237 323 Q HA 0.178 4.516 4.340 -0.003 0.000 0.219 323 Q C 0.300 176.415 176.000 0.192 0.000 0.999 323 Q CA -0.521 55.419 55.803 0.227 0.000 0.959 323 Q CB 1.557 30.479 28.738 0.306 0.000 1.173 323 Q HN 0.296 nan 8.270 nan 0.000 0.527 324 I N 2.225 122.844 120.570 0.082 0.000 2.441 324 I HA 0.130 4.299 4.170 -0.003 0.000 0.287 324 I C 0.248 176.341 176.117 -0.040 0.000 1.049 324 I CA -0.159 61.054 61.300 -0.145 0.000 1.381 324 I CB 0.270 37.964 38.000 -0.511 0.000 1.409 324 I HN 0.327 nan 8.210 nan 0.000 0.523 325 I N 6.205 126.745 120.570 -0.049 0.000 2.339 325 I HA 0.191 4.359 4.170 -0.003 0.000 0.290 325 I C 0.543 176.630 176.117 -0.051 0.000 0.994 325 I CA -0.394 60.879 61.300 -0.044 0.000 1.191 325 I CB 1.447 39.419 38.000 -0.048 0.000 1.343 325 I HN 0.520 nan 8.210 nan 0.000 0.458 326 T N 2.114 116.678 114.554 0.016 0.000 2.882 326 T HA 0.594 4.942 4.350 -0.003 0.000 0.287 326 T C 0.321 174.949 174.700 -0.119 0.000 0.992 326 T CA -0.670 61.377 62.100 -0.088 0.000 1.076 326 T CB 1.508 70.342 68.868 -0.056 0.000 0.961 326 T HN 0.685 nan 8.240 nan 0.000 0.490 327 T N 0.033 114.383 114.554 -0.339 0.000 2.918 327 T HA 0.668 5.016 4.350 -0.003 0.000 0.286 327 T C -1.323 172.989 174.700 -0.646 0.000 1.026 327 T CA -0.860 61.117 62.100 -0.205 0.000 1.031 327 T CB 0.845 69.682 68.868 -0.051 0.000 1.046 327 T HN 0.647 nan 8.240 nan 0.000 0.479 328 Y N 1.281 121.565 120.300 -0.028 0.000 2.406 328 Y HA 0.666 5.215 4.550 -0.002 0.000 0.340 328 Y C -0.488 175.427 175.900 0.025 0.000 0.975 328 Y CA -1.302 56.723 58.100 -0.125 0.000 1.056 328 Y CB 1.920 40.297 38.460 -0.138 0.000 1.210 328 Y HN 0.917 nan 8.280 nan 0.000 0.448 329 L N 0.696 122.003 121.223 0.139 0.000 2.568 329 L HA 0.796 5.134 4.340 -0.003 0.000 0.257 329 L C -2.035 174.995 176.870 0.266 0.000 1.024 329 L CA -1.097 53.864 54.840 0.203 0.000 0.854 329 L CB 1.870 43.998 42.059 0.116 0.000 1.460 329 L HN 0.521 nan 8.230 nan 0.000 0.409 330 L N 0.933 122.305 121.223 0.247 0.000 2.329 330 L HA 0.617 4.956 4.340 -0.003 0.000 0.279 330 L C 0.721 177.694 176.870 0.171 0.000 1.014 330 L CA -0.452 54.532 54.840 0.240 0.000 0.814 330 L CB 2.046 44.252 42.059 0.244 0.000 1.257 330 L HN 0.733 nan 8.230 nan 0.000 0.424 331 R N 1.259 121.851 120.500 0.153 0.000 2.397 331 R HA 0.153 4.491 4.340 -0.003 0.000 0.241 331 R C -0.239 176.130 176.300 0.114 0.000 0.914 331 R CA -0.050 56.115 56.100 0.108 0.000 1.071 331 R CB 0.202 30.554 30.300 0.087 0.000 1.116 331 R HN 0.653 nan 8.270 nan 0.000 0.524 332 N N 0.132 118.920 118.700 0.147 0.000 2.357 332 N HA 0.160 4.898 4.740 -0.003 0.000 0.284 332 N C -1.506 174.144 175.510 0.234 0.000 1.236 332 N CA -0.519 52.620 53.050 0.149 0.000 0.774 332 N CB 2.155 40.690 38.487 0.080 0.000 1.534 332 N HN -0.074 nan 8.380 nan 0.000 0.478 333 H N 0.135 119.277 119.070 0.121 0.000 3.123 333 H HA 0.264 4.819 4.556 -0.003 0.000 0.346 333 H C -2.435 172.989 175.328 0.160 0.000 1.138 333 H CA -0.801 55.336 56.048 0.148 0.000 1.273 333 H CB 2.439 32.246 29.762 0.075 0.000 1.926 333 H HN 0.289 nan 8.280 nan 0.000 0.524 334 P HA -0.094 nan 4.420 nan 0.000 0.218 334 P C 0.288 177.704 177.300 0.193 0.000 1.146 334 P CA 1.308 64.440 63.100 0.052 0.000 0.813 334 P CB 0.391 32.069 31.700 -0.036 0.000 0.778 335 D N -3.219 117.461 120.400 0.468 0.000 2.369 335 D HA 0.093 4.731 4.640 -0.003 0.000 0.211 335 D C 0.184 176.398 176.300 -0.143 0.000 1.077 335 D CA 0.264 54.353 54.000 0.147 0.000 0.842 335 D CB 0.023 40.852 40.800 0.048 0.000 0.947 335 D HN 0.269 nan 8.370 nan 0.000 0.509 336 Y N 0.308 120.691 120.300 0.139 0.000 2.570 336 Y HA 0.562 5.111 4.550 -0.003 0.000 0.345 336 Y C 0.381 176.317 175.900 0.059 0.000 1.014 336 Y CA -1.693 56.438 58.100 0.051 0.000 1.063 336 Y CB 1.256 39.711 38.460 -0.009 0.000 1.272 336 Y HN -0.231 nan 8.280 nan 0.000 0.477 337 A N 1.049 123.977 122.820 0.180 0.000 2.445 337 A HA 0.169 4.487 4.320 -0.003 0.000 0.242 337 A C -0.547 177.110 177.584 0.123 0.000 1.075 337 A CA -0.510 51.597 52.037 0.116 0.000 0.777 337 A CB -0.151 18.897 19.000 0.080 0.000 1.013 337 A HN 0.712 nan 8.150 nan 0.000 0.493 338 D N 1.797 122.252 120.400 0.092 0.000 2.506 338 D HA 0.115 4.753 4.640 -0.003 0.000 0.234 338 D C 0.252 176.591 176.300 0.065 0.000 1.143 338 D CA 0.757 54.805 54.000 0.080 0.000 0.871 338 D CB 0.527 41.363 40.800 0.061 0.000 1.190 338 D HN 0.273 nan 8.370 nan 0.000 0.459 339 K N 1.202 121.636 120.400 0.057 0.000 2.218 339 K HA 0.215 4.533 4.320 -0.003 0.000 0.276 339 K C 0.427 177.041 176.600 0.024 0.000 1.022 339 K CA -0.408 55.897 56.287 0.031 0.000 0.946 339 K CB 0.735 33.243 32.500 0.014 0.000 1.000 339 K HN 0.524 nan 8.250 nan 0.000 0.468 340 T N -0.771 113.789 114.554 0.011 0.000 2.868 340 T HA 0.069 4.417 4.350 -0.003 0.000 0.292 340 T C 1.330 176.027 174.700 -0.005 0.000 1.028 340 T CA -0.346 61.758 62.100 0.006 0.000 1.059 340 T CB 0.866 69.735 68.868 0.001 0.000 0.991 340 T HN 0.460 nan 8.240 nan 0.000 0.531 341 Q N 0.279 120.075 119.800 -0.007 0.000 2.112 341 Q HA -0.216 4.122 4.340 -0.003 0.000 0.206 341 Q C 2.272 178.253 176.000 -0.030 0.000 0.987 341 Q CA 2.121 57.912 55.803 -0.020 0.000 0.858 341 Q CB -0.155 28.568 28.738 -0.024 0.000 0.905 341 Q HN 0.945 nan 8.270 nan 0.000 0.420 342 E N 0.880 121.064 120.200 -0.026 0.000 2.047 342 E HA -0.228 4.120 4.350 -0.003 0.000 0.191 342 E C 1.909 178.487 176.600 -0.037 0.000 0.987 342 E CA 1.352 57.733 56.400 -0.031 0.000 0.799 342 E CB 0.058 29.744 29.700 -0.023 0.000 0.752 342 E HN 0.496 nan 8.360 nan 0.000 0.449 343 E N -0.172 120.006 120.200 -0.036 0.000 2.152 343 E HA -0.154 4.195 4.350 -0.003 0.000 0.192 343 E C 2.215 178.771 176.600 -0.073 0.000 0.983 343 E CA 1.163 57.534 56.400 -0.049 0.000 0.818 343 E CB -0.382 29.293 29.700 -0.042 0.000 0.758 343 E HN 0.265 nan 8.360 nan 0.000 0.467 344 C N 1.112 120.374 119.300 -0.064 0.000 2.446 344 C HA -0.001 4.457 4.460 -0.003 0.000 0.277 344 C C 2.793 177.739 174.990 -0.073 0.000 1.275 344 C CA 0.946 59.920 59.018 -0.074 0.000 1.727 344 C CB -1.117 26.596 27.740 -0.044 0.000 2.010 344 C HN 0.496 nan 8.230 nan 0.000 0.486 345 R N 0.750 121.212 120.500 -0.063 0.000 2.091 345 R HA -0.206 4.132 4.340 -0.003 0.000 0.238 345 R C 2.247 178.508 176.300 -0.065 0.000 1.136 345 R CA 1.846 57.908 56.100 -0.064 0.000 0.959 345 R CB -0.347 29.918 30.300 -0.059 0.000 0.856 345 R HN 0.459 nan 8.270 nan 0.000 0.437 346 Q N 0.325 120.087 119.800 -0.064 0.000 2.124 346 Q HA -0.096 4.243 4.340 -0.003 0.000 0.202 346 Q C 1.920 177.877 176.000 -0.073 0.000 0.977 346 Q CA 1.887 57.653 55.803 -0.062 0.000 0.850 346 Q CB -0.064 28.643 28.738 -0.053 0.000 0.901 346 Q HN 0.397 nan 8.270 nan 0.000 0.429 347 M N -1.248 118.295 119.600 -0.096 0.000 2.175 347 M HA -0.153 4.325 4.480 -0.003 0.000 0.264 347 M C 1.941 178.200 176.300 -0.069 0.000 1.063 347 M CA 0.973 56.207 55.300 -0.109 0.000 1.119 347 M CB -0.136 32.316 32.600 -0.248 0.000 1.377 347 M HN 0.085 nan 8.290 nan 0.000 0.415 348 V N 1.207 121.082 119.914 -0.065 0.000 2.252 348 V HA -0.310 3.809 4.120 -0.003 0.000 0.249 348 V C 2.301 178.343 176.094 -0.086 0.000 1.056 348 V CA 1.959 64.224 62.300 -0.059 0.000 1.022 348 V CB -0.777 31.007 31.823 -0.065 0.000 0.641 348 V HN 0.471 nan 8.190 nan 0.000 0.445 349 L N -0.322 120.851 121.223 -0.083 0.000 2.017 349 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 349 L C 2.404 179.208 176.870 -0.110 0.000 1.073 349 L CA 1.722 56.510 54.840 -0.086 0.000 0.745 349 L CB -0.873 41.145 42.059 -0.067 0.000 0.894 349 L HN 0.334 nan 8.230 nan 0.000 0.432 350 D N -0.061 120.277 120.400 -0.103 0.000 2.117 350 D HA -0.156 4.483 4.640 -0.003 0.000 0.198 350 D C 1.830 178.003 176.300 -0.211 0.000 0.982 350 D CA 1.139 55.072 54.000 -0.112 0.000 0.828 350 D CB -0.226 40.539 40.800 -0.057 0.000 0.967 350 D HN 0.286 nan 8.370 nan 0.000 0.464 351 D N 0.013 120.254 120.400 -0.264 0.000 2.097 351 D HA -0.078 4.560 4.640 -0.003 0.000 0.197 351 D C 2.131 177.811 176.300 -1.034 0.000 0.984 351 D CA 0.592 54.212 54.000 -0.634 0.000 0.826 351 D CB -0.139 40.421 40.800 -0.401 0.000 0.973 351 D HN 0.092 nan 8.370 nan 0.000 0.460 352 M N 0.574 119.870 119.600 -0.506 0.000 2.159 352 M HA -0.104 4.375 4.480 -0.003 0.000 0.263 352 M C 2.074 178.212 176.300 -0.270 0.000 1.063 352 M CA 1.017 56.128 55.300 -0.315 0.000 1.110 352 M CB -0.861 31.655 32.600 -0.141 0.000 1.374 352 M HN 0.139 nan 8.290 nan 0.000 0.411 353 E N -0.119 119.937 120.200 -0.240 0.000 2.051 353 E HA -0.165 4.183 4.350 -0.003 0.000 0.192 353 E C 1.679 178.167 176.600 -0.187 0.000 0.991 353 E CA 1.859 58.157 56.400 -0.170 0.000 0.799 353 E CB 0.160 29.787 29.700 -0.122 0.000 0.748 353 E HN 0.408 nan 8.360 nan 0.000 0.449 354 T N 0.552 114.947 114.554 -0.265 0.000 2.759 354 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 354 T C 1.158 175.844 174.700 -0.024 0.000 1.042 354 T CA 1.154 63.151 62.100 -0.173 0.000 1.140 354 T CB -0.272 68.463 68.868 -0.222 0.000 0.864 354 T HN 0.179 nan 8.240 nan 0.000 0.455 355 F N 0.801 120.689 119.950 -0.103 0.000 2.748 355 F HA 0.352 4.877 4.527 -0.002 0.000 0.299 355 F C 2.033 177.528 175.800 -0.509 0.000 1.154 355 F CA -0.409 57.485 58.000 -0.175 0.000 1.446 355 F CB -1.152 37.809 39.000 -0.066 0.000 1.112 355 F HN 0.309 nan 8.300 nan 0.000 0.584 356 G N 0.301 108.921 108.800 -0.300 0.000 2.142 356 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.225 356 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.225 356 G C -0.133 174.473 174.900 -0.490 0.000 1.015 356 G CA -0.049 44.838 45.100 -0.356 0.000 0.716 356 G HN 0.508 nan 8.290 nan 0.000 0.508 357 H N -0.216 118.840 119.070 -0.024 0.000 2.379 357 H HA 0.291 4.846 4.556 -0.003 0.000 0.229 357 H C -2.665 172.620 175.328 -0.072 0.000 1.423 357 H CA -1.715 54.295 56.048 -0.064 0.000 1.375 357 H CB 0.921 30.579 29.762 -0.172 0.000 1.592 357 H HN 0.278 nan 8.280 nan 0.000 0.507 358 P HA -0.041 nan 4.420 nan 0.000 0.268 358 P C 0.611 177.912 177.300 0.002 0.000 1.204 358 P CA -0.122 62.969 63.100 -0.015 0.000 0.768 358 P CB 1.371 33.062 31.700 -0.014 0.000 0.842 359 V N 4.385 124.284 119.914 -0.025 0.000 2.470 359 V HA 0.008 4.126 4.120 -0.003 0.000 0.276 359 V C 1.640 177.723 176.094 -0.019 0.000 1.040 359 V CA 0.505 62.789 62.300 -0.027 0.000 1.008 359 V CB 0.074 31.866 31.823 -0.052 0.000 0.990 359 V HN 0.574 nan 8.190 nan 0.000 0.477 360 E N 2.994 123.189 120.200 -0.008 0.000 2.250 360 E HA 0.089 4.437 4.350 -0.003 0.000 0.192 360 E C 0.385 176.969 176.600 -0.027 0.000 0.986 360 E CA 0.345 56.740 56.400 -0.008 0.000 0.849 360 E CB 0.454 30.160 29.700 0.010 0.000 0.797 360 E HN 0.499 nan 8.360 nan 0.000 0.482 361 K N 0.493 120.866 120.400 -0.045 0.000 2.583 361 K HA 0.289 4.608 4.320 -0.003 0.000 0.260 361 K C -2.044 174.500 176.600 -0.093 0.000 0.931 361 K CA -0.102 56.147 56.287 -0.064 0.000 0.849 361 K CB 1.148 33.608 32.500 -0.066 0.000 1.347 361 K HN -0.120 nan 8.250 nan 0.000 0.425 362 I N 7.113 127.628 120.570 -0.091 0.000 2.307 362 I HA 0.286 4.454 4.170 -0.003 0.000 0.289 362 I C 1.312 177.360 176.117 -0.114 0.000 1.021 362 I CA -0.474 60.760 61.300 -0.110 0.000 1.224 362 I CB 0.937 38.880 38.000 -0.095 0.000 1.376 362 I HN 0.705 nan 8.210 nan 0.000 0.470 363 I N 1.956 122.430 120.570 -0.159 0.000 3.228 363 I HA 0.317 4.485 4.170 -0.003 0.000 0.279 363 I C 0.564 176.626 176.117 -0.091 0.000 1.221 363 I CA 0.634 61.846 61.300 -0.147 0.000 1.458 363 I CB 0.296 38.142 38.000 -0.257 0.000 1.105 363 I HN 0.570 nan 8.210 nan 0.000 0.445 364 E N 1.075 121.222 120.200 -0.089 0.000 2.363 364 E HA 0.363 4.712 4.350 -0.003 0.000 0.281 364 E C -1.433 175.125 176.600 -0.070 0.000 0.953 364 E CA -0.630 55.747 56.400 -0.038 0.000 0.778 364 E CB 2.020 31.758 29.700 0.064 0.000 1.220 364 E HN 0.329 nan 8.360 nan 0.000 0.431 365 E N 2.999 123.145 120.200 -0.090 0.000 2.314 365 E HA 0.347 4.696 4.350 -0.003 0.000 0.272 365 E C -1.725 174.760 176.600 -0.190 0.000 0.884 365 E CA -0.585 55.737 56.400 -0.130 0.000 0.753 365 E CB 1.996 31.624 29.700 -0.119 0.000 1.213 365 E HN 0.334 nan 8.360 nan 0.000 0.432 366 Q N 1.794 121.435 119.800 -0.265 0.000 2.271 366 Q HA 0.350 4.688 4.340 -0.003 0.000 0.268 366 Q C -1.802 173.935 176.000 -0.439 0.000 1.021 366 Q CA -0.477 55.044 55.803 -0.469 0.000 0.802 366 Q CB 2.233 30.478 28.738 -0.822 0.000 1.282 366 Q HN 0.423 nan 8.270 nan 0.000 0.431 367 T N 4.047 118.406 114.554 -0.326 0.000 2.738 367 T HA 0.386 4.735 4.350 -0.003 0.000 0.298 367 T C -0.957 173.684 174.700 -0.098 0.000 0.962 367 T CA -0.179 61.838 62.100 -0.139 0.000 0.972 367 T CB 0.040 68.894 68.868 -0.022 0.000 0.928 367 T HN 0.412 nan 8.240 nan 0.000 0.474 368 W N 2.089 123.440 121.300 0.085 0.000 2.313 368 W HA 0.398 5.056 4.660 -0.003 0.000 0.328 368 W C 0.288 176.968 176.519 0.267 0.000 1.197 368 W CA -1.169 56.278 57.345 0.170 0.000 1.235 368 W CB 0.461 30.041 29.460 0.200 0.000 1.158 368 W HN 0.606 nan 8.180 nan 0.000 0.578 369 Y N 4.285 124.829 120.300 0.405 0.000 2.537 369 Y HA 0.127 4.675 4.550 -0.002 0.000 0.339 369 Y C -1.120 175.003 175.900 0.372 0.000 1.066 369 Y CA -0.299 57.955 58.100 0.257 0.000 1.357 369 Y CB -0.281 38.206 38.460 0.045 0.000 1.175 369 Y HN 0.366 nan 8.280 nan 0.000 0.525 370 Y N 6.969 127.155 120.300 -0.190 0.000 2.492 370 Y HA 0.342 4.890 4.550 -0.003 0.000 0.346 370 Y C -0.848 174.980 175.900 -0.121 0.000 0.997 370 Y CA -2.006 56.051 58.100 -0.072 0.000 1.025 370 Y CB 0.692 39.218 38.460 0.110 0.000 1.263 370 Y HN 0.585 nan 8.280 nan 0.000 0.454 371 F N 6.326 125.833 119.950 -0.739 0.000 2.635 371 F HA -0.144 4.382 4.527 -0.003 0.000 0.228 371 F C -2.543 173.107 175.800 -0.250 0.000 1.029 371 F CA -0.703 56.959 58.000 -0.564 0.000 0.907 371 F CB -0.923 37.801 39.000 -0.460 0.000 0.893 371 F HN 0.263 nan 8.300 nan 0.000 0.845 372 P HA 0.132 nan 4.420 nan 0.000 0.267 372 P C -0.250 176.714 177.300 -0.560 0.000 1.205 372 P CA 0.857 63.716 63.100 -0.402 0.000 0.765 372 P CB 0.855 32.458 31.700 -0.162 0.000 0.828 373 H N 1.012 119.615 119.070 -0.778 0.000 2.928 373 H HA 0.605 5.159 4.556 -0.003 0.000 0.285 373 H C -1.226 173.797 175.328 -0.509 0.000 1.438 373 H CA -1.037 54.530 56.048 -0.802 0.000 1.176 373 H CB 0.931 29.767 29.762 -1.544 0.000 1.864 373 H HN 0.273 nan 8.280 nan 0.000 0.567 374 V N -0.832 118.916 119.914 -0.276 0.000 2.914 374 V HA 0.585 4.704 4.120 -0.003 0.000 0.314 374 V C 0.578 176.714 176.094 0.071 0.000 1.084 374 V CA -0.400 61.717 62.300 -0.305 0.000 0.963 374 V CB 1.273 32.719 31.823 -0.628 0.000 1.025 374 V HN 1.117 nan 8.190 nan 0.000 0.432 375 S N 1.503 117.202 115.700 -0.001 0.000 2.569 375 S HA 0.072 4.541 4.470 -0.003 0.000 0.274 375 S C 1.482 176.203 174.600 0.201 0.000 1.353 375 S CA 0.655 58.923 58.200 0.113 0.000 1.023 375 S CB 0.883 64.110 63.200 0.046 0.000 0.876 375 S HN 1.557 nan 8.310 nan 0.000 0.540 376 S N 0.453 116.271 115.700 0.195 0.000 2.365 376 S HA -0.246 4.222 4.470 -0.003 0.000 0.225 376 S C 1.805 176.514 174.600 0.182 0.000 1.039 376 S CA 1.887 60.194 58.200 0.179 0.000 1.033 376 S CB -0.867 62.410 63.200 0.128 0.000 0.887 376 S HN 0.884 nan 8.310 nan 0.000 0.447 377 E N 0.098 120.381 120.200 0.137 0.000 2.058 377 E HA -0.201 4.148 4.350 -0.003 0.000 0.194 377 E C 1.491 178.177 176.600 0.144 0.000 0.997 377 E CA 1.740 58.212 56.400 0.120 0.000 0.801 377 E CB -0.226 29.523 29.700 0.081 0.000 0.746 377 E HN 0.509 nan 8.360 nan 0.000 0.450 378 D N -0.512 119.968 120.400 0.133 0.000 2.144 378 D HA -0.163 4.475 4.640 -0.003 0.000 0.200 378 D C 1.643 178.088 176.300 0.242 0.000 0.978 378 D CA 0.866 54.955 54.000 0.148 0.000 0.833 378 D CB -0.441 40.389 40.800 0.050 0.000 0.961 378 D HN 0.334 nan 8.370 nan 0.000 0.470 379 Y N 1.585 121.970 120.300 0.141 0.000 2.145 379 Y HA -0.208 4.340 4.550 -0.002 0.000 0.286 379 Y C 2.233 178.251 175.900 0.196 0.000 1.145 379 Y CA 1.549 59.770 58.100 0.203 0.000 1.148 379 Y CB 0.194 38.752 38.460 0.162 0.000 0.981 379 Y HN -0.154 nan 8.280 nan 0.000 0.507 380 K N -0.234 120.403 120.400 0.395 0.000 2.097 380 K HA -0.155 4.164 4.320 -0.003 0.000 0.206 380 K C 2.003 178.733 176.600 0.216 0.000 1.049 380 K CA 1.067 57.522 56.287 0.279 0.000 0.933 380 K CB -0.294 32.319 32.500 0.189 0.000 0.717 380 K HN 0.348 nan 8.250 nan 0.000 0.442 381 A N 0.327 123.266 122.820 0.198 0.000 2.239 381 A HA 0.118 4.436 4.320 -0.003 0.000 0.209 381 A C 1.270 178.966 177.584 0.186 0.000 1.171 381 A CA 0.979 53.114 52.037 0.165 0.000 0.768 381 A CB -0.435 18.648 19.000 0.138 0.000 0.790 381 A HN 0.445 nan 8.150 nan 0.000 0.478 382 G N -3.015 105.910 108.800 0.208 0.000 2.131 382 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.201 382 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.201 382 G C 0.468 175.475 174.900 0.179 0.000 1.000 382 G CA 0.393 45.596 45.100 0.173 0.000 0.680 382 G HN 0.601 nan 8.290 nan 0.000 0.514 383 W N 0.052 121.365 121.300 0.021 0.000 2.290 383 W HA -0.236 4.422 4.660 -0.003 0.000 0.318 383 W C 2.163 178.543 176.519 -0.232 0.000 1.248 383 W CA 2.614 59.935 57.345 -0.040 0.000 1.263 383 W CB -0.212 29.111 29.460 -0.228 0.000 1.147 383 W HN 0.424 nan 8.180 nan 0.000 0.494 384 Y N -0.051 120.370 120.300 0.200 0.000 2.337 384 Y HA -0.111 4.438 4.550 -0.003 0.000 0.293 384 Y C 2.370 178.293 175.900 0.038 0.000 1.123 384 Y CA 1.826 60.006 58.100 0.133 0.000 1.201 384 Y CB -0.886 37.608 38.460 0.057 0.000 1.011 384 Y HN 0.050 nan 8.280 nan 0.000 0.545 385 E N 0.127 120.412 120.200 0.140 0.000 2.085 385 E HA -0.263 4.086 4.350 -0.003 0.000 0.194 385 E C 1.997 178.563 176.600 -0.057 0.000 0.994 385 E CA 1.454 57.900 56.400 0.075 0.000 0.801 385 E CB -0.094 29.646 29.700 0.067 0.000 0.743 385 E HN 0.169 nan 8.360 nan 0.000 0.453 386 K N 0.981 121.251 120.400 -0.218 0.000 2.002 386 K HA -0.127 4.192 4.320 -0.003 0.000 0.209 386 K C 1.977 178.285 176.600 -0.487 0.000 1.048 386 K CA 1.209 57.218 56.287 -0.463 0.000 0.930 386 K CB -0.435 31.510 32.500 -0.925 0.000 0.714 386 K HN -0.045 nan 8.250 nan 0.000 0.438 387 V N 1.577 121.148 119.914 -0.573 0.000 2.358 387 V HA -0.151 3.968 4.120 -0.003 0.000 0.246 387 V C 2.180 178.212 176.094 -0.103 0.000 1.047 387 V CA 1.805 63.808 62.300 -0.496 0.000 1.035 387 V CB -0.481 30.890 31.823 -0.752 0.000 0.658 387 V HN 0.344 nan 8.190 nan 0.000 0.452 388 E N 0.792 121.034 120.200 0.070 0.000 2.153 388 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 388 E C 2.312 179.005 176.600 0.154 0.000 0.988 388 E CA 1.345 57.890 56.400 0.242 0.000 0.811 388 E CB -0.473 29.448 29.700 0.368 0.000 0.746 388 E HN 0.634 nan 8.360 nan 0.000 0.466 389 G N 0.481 109.304 108.800 0.038 0.000 2.471 389 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.219 389 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.219 389 G C 1.506 176.380 174.900 -0.043 0.000 1.125 389 G CA 0.167 45.267 45.100 0.001 0.000 0.775 389 G HN 0.169 nan 8.290 nan 0.000 0.548 390 M N 0.560 120.122 119.600 -0.064 0.000 2.595 390 M HA 0.126 4.604 4.480 -0.003 0.000 0.248 390 M C 0.516 176.805 176.300 -0.018 0.000 1.119 390 M CA 0.221 55.496 55.300 -0.043 0.000 1.079 390 M CB 0.188 32.754 32.600 -0.056 0.000 1.472 390 M HN 0.024 nan 8.290 nan 0.000 0.501 391 Q N 0.903 120.678 119.800 -0.043 0.000 2.263 391 Q HA 0.055 4.393 4.340 -0.003 0.000 0.289 391 Q C 1.196 176.781 176.000 -0.692 0.000 1.061 391 Q CA 1.343 56.946 55.803 -0.333 0.000 0.927 391 Q CB 0.391 28.871 28.738 -0.430 0.000 1.154 391 Q HN 0.682 nan 8.270 nan 0.000 0.378 392 G N 3.075 111.117 108.800 -1.263 0.000 2.234 392 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.235 392 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.235 392 G C 0.378 174.893 174.900 -0.642 0.000 0.997 392 G CA 0.229 44.591 45.100 -1.229 0.000 0.623 392 G HN 0.567 nan 8.290 nan 0.000 0.514 393 R N 1.257 121.499 120.500 -0.430 0.000 2.502 393 R HA 0.334 4.672 4.340 -0.003 0.000 0.292 393 R C 1.030 177.194 176.300 -0.227 0.000 0.998 393 R CA 0.295 56.250 56.100 -0.242 0.000 1.056 393 R CB -0.084 30.135 30.300 -0.135 0.000 0.939 393 R HN 0.397 nan 8.270 nan 0.000 0.411 394 R N 3.470 123.877 120.500 -0.155 0.000 3.301 394 R HA -0.298 4.040 4.340 -0.003 0.000 0.249 394 R C -0.442 175.768 176.300 -0.150 0.000 0.964 394 R CA 1.174 57.208 56.100 -0.109 0.000 0.653 394 R CB -2.021 28.250 30.300 -0.048 0.000 1.043 394 R HN 1.048 nan 8.270 nan 0.000 0.454 395 N N -2.559 115.995 118.700 -0.244 0.000 2.725 395 N HA -0.195 4.543 4.740 -0.003 0.000 0.249 395 N C -0.899 174.414 175.510 -0.329 0.000 1.103 395 N CA 1.488 54.384 53.050 -0.256 0.000 0.707 395 N CB -0.569 37.880 38.487 -0.063 0.000 1.043 395 N HN 0.387 nan 8.380 nan 0.000 0.553 396 T N 0.463 114.682 114.554 -0.557 0.000 2.797 396 T HA 0.608 4.957 4.350 -0.003 0.000 0.279 396 T C -0.415 173.655 174.700 -1.050 0.000 0.991 396 T CA -0.287 61.471 62.100 -0.571 0.000 0.979 396 T CB 0.850 69.452 68.868 -0.445 0.000 0.943 396 T HN 0.083 nan 8.240 nan 0.000 0.444 397 F N 1.742 121.381 119.950 -0.518 0.000 2.532 397 F HA 0.576 5.101 4.527 -0.003 0.000 0.321 397 F C -0.639 174.876 175.800 -0.474 0.000 1.089 397 F CA -1.146 56.575 58.000 -0.465 0.000 0.926 397 F CB 1.455 40.376 39.000 -0.133 0.000 1.168 397 F HN 0.467 nan 8.300 nan 0.000 0.459 398 Y N 1.516 121.956 120.300 0.233 0.000 2.352 398 Y HA 0.757 5.306 4.550 -0.003 0.000 0.339 398 Y C 0.272 176.345 175.900 0.287 0.000 0.992 398 Y CA -0.786 57.407 58.100 0.156 0.000 1.100 398 Y CB 1.435 39.962 38.460 0.112 0.000 1.192 398 Y HN 0.751 nan 8.280 nan 0.000 0.458 399 A N 1.302 124.314 122.820 0.320 0.000 3.065 399 A HA 0.928 5.247 4.320 -0.003 0.000 0.293 399 A C 0.279 177.922 177.584 0.098 0.000 1.213 399 A CA -0.322 51.885 52.037 0.283 0.000 0.667 399 A CB 0.486 19.717 19.000 0.384 0.000 1.412 399 A HN 1.528 nan 8.150 nan 0.000 0.601 400 G N -0.879 107.970 108.800 0.082 0.000 2.642 400 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.231 400 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.231 400 G C 0.393 175.288 174.900 -0.009 0.000 1.338 400 G CA 0.643 45.767 45.100 0.041 0.000 0.883 400 G HN 0.875 nan 8.290 nan 0.000 0.570 401 E N -0.875 119.329 120.200 0.007 0.000 2.077 401 E HA -0.120 4.229 4.350 -0.003 0.000 0.193 401 E C 2.587 179.203 176.600 0.027 0.000 0.989 401 E CA 1.296 57.688 56.400 -0.014 0.000 0.800 401 E CB -0.040 29.624 29.700 -0.060 0.000 0.746 401 E HN 0.434 nan 8.360 nan 0.000 0.452 402 I N 1.026 121.617 120.570 0.036 0.000 2.335 402 I HA -0.242 3.927 4.170 -0.003 0.000 0.251 402 I C 1.773 178.058 176.117 0.280 0.000 1.129 402 I CA 1.364 62.715 61.300 0.086 0.000 1.402 402 I CB 0.000 38.016 38.000 0.027 0.000 1.069 402 I HN 0.082 nan 8.210 nan 0.000 0.424 403 M N -0.541 119.150 119.600 0.151 0.000 2.595 403 M HA 0.076 4.554 4.480 -0.003 0.000 0.248 403 M C 1.605 177.897 176.300 -0.014 0.000 1.119 403 M CA 0.952 56.311 55.300 0.098 0.000 1.079 403 M CB -1.508 30.865 32.600 -0.379 0.000 1.472 403 M HN 0.538 nan 8.290 nan 0.000 0.501 404 S N -1.678 114.075 115.700 0.089 0.000 4.585 404 S HA 0.459 4.928 4.470 -0.003 0.000 0.155 404 S C -0.225 174.650 174.600 0.457 0.000 0.954 404 S CA -0.535 57.760 58.200 0.157 0.000 1.213 404 S CB 1.397 64.617 63.200 0.033 0.000 1.901 404 S HN 0.210 nan 8.310 nan 0.000 0.805 405 F N 0.594 120.631 119.950 0.146 0.000 2.703 405 F HA 0.629 5.154 4.527 -0.002 0.000 0.308 405 F C -0.123 175.671 175.800 -0.010 0.000 1.126 405 F CA -0.253 57.830 58.000 0.137 0.000 0.959 405 F CB 1.344 40.363 39.000 0.031 0.000 1.297 405 F HN 0.549 nan 8.300 nan 0.000 0.441 406 G N 3.420 111.539 108.800 -1.134 0.000 3.284 406 G HA2 0.311 4.270 3.960 -0.003 0.000 0.251 406 G HA3 0.311 4.270 3.960 -0.003 0.000 0.251 406 G C -0.909 173.664 174.900 -0.544 0.000 0.913 406 G CA 0.031 44.692 45.100 -0.731 0.000 1.947 406 G HN 0.747 nan 8.290 nan 0.000 0.635 407 N N -0.772 117.818 118.700 -0.183 0.000 2.357 407 N HA 0.418 5.156 4.740 -0.003 0.000 0.284 407 N C 0.607 176.107 175.510 -0.016 0.000 1.236 407 N CA -1.549 51.472 53.050 -0.048 0.000 0.774 407 N CB 0.807 39.265 38.487 -0.048 0.000 1.534 407 N HN 0.012 nan 8.380 nan 0.000 0.478 408 F N -0.666 119.317 119.950 0.055 0.000 2.325 408 F HA 0.237 4.763 4.527 -0.002 0.000 0.299 408 F C 1.527 177.347 175.800 0.034 0.000 1.090 408 F CA 0.696 58.722 58.000 0.043 0.000 1.392 408 F CB -0.510 38.546 39.000 0.094 0.000 1.053 408 F HN 0.566 nan 8.300 nan 0.000 0.521 409 D N 0.429 120.663 120.400 -0.277 0.000 2.103 409 D HA -0.154 4.485 4.640 -0.003 0.000 0.199 409 D C 2.078 178.340 176.300 -0.064 0.000 0.978 409 D CA 1.342 55.165 54.000 -0.296 0.000 0.829 409 D CB -0.053 40.043 40.800 -1.173 0.000 0.981 409 D HN 0.158 nan 8.370 nan 0.000 0.464 410 E N 0.148 120.300 120.200 -0.081 0.000 2.058 410 E HA -0.163 4.186 4.350 -0.003 0.000 0.194 410 E C 2.489 179.182 176.600 0.155 0.000 0.997 410 E CA 1.466 57.906 56.400 0.066 0.000 0.801 410 E CB -0.677 29.089 29.700 0.110 0.000 0.746 410 E HN 0.483 nan 8.360 nan 0.000 0.450 411 V N -1.037 118.960 119.914 0.138 0.000 2.453 411 V HA -0.179 3.940 4.120 -0.003 0.000 0.247 411 V C 2.422 178.651 176.094 0.226 0.000 1.048 411 V CA 1.538 63.940 62.300 0.169 0.000 1.049 411 V CB -1.015 30.869 31.823 0.101 0.000 0.672 411 V HN 0.152 nan 8.190 nan 0.000 0.457 412 C N 0.406 119.843 119.300 0.227 0.000 2.446 412 C HA -0.067 4.391 4.460 -0.003 0.000 0.277 412 C C 2.642 177.770 174.990 0.229 0.000 1.275 412 C CA 1.545 60.718 59.018 0.259 0.000 1.727 412 C CB -1.641 26.294 27.740 0.324 0.000 2.010 412 C HN 0.805 nan 8.230 nan 0.000 0.486 413 H N -1.587 117.538 119.070 0.091 0.000 2.352 413 H HA -0.253 4.301 4.556 -0.003 0.000 0.299 413 H C 2.229 177.568 175.328 0.018 0.000 1.097 413 H CA 2.037 58.093 56.048 0.013 0.000 1.311 413 H CB -0.197 29.577 29.762 0.020 0.000 1.377 413 H HN 0.586 nan 8.280 nan 0.000 0.504 414 Y N 0.828 121.213 120.300 0.142 0.000 2.145 414 Y HA -0.260 4.288 4.550 -0.003 0.000 0.286 414 Y C 2.828 178.777 175.900 0.081 0.000 1.145 414 Y CA 1.805 59.965 58.100 0.100 0.000 1.148 414 Y CB -0.361 38.175 38.460 0.128 0.000 0.981 414 Y HN 0.162 nan 8.280 nan 0.000 0.507 415 S N 0.261 116.093 115.700 0.220 0.000 2.365 415 S HA -0.284 4.185 4.470 -0.003 0.000 0.225 415 S C 2.018 176.570 174.600 -0.080 0.000 1.039 415 S CA 1.710 59.964 58.200 0.090 0.000 1.033 415 S CB -0.455 62.831 63.200 0.144 0.000 0.887 415 S HN 0.442 nan 8.310 nan 0.000 0.447 416 K N 0.859 121.139 120.400 -0.199 0.000 2.044 416 K HA -0.214 4.105 4.320 -0.003 0.000 0.210 416 K C 1.298 177.689 176.600 -0.349 0.000 1.049 416 K CA 1.981 57.901 56.287 -0.612 0.000 0.927 416 K CB -0.222 31.656 32.500 -1.037 0.000 0.713 416 K HN 0.196 nan 8.250 nan 0.000 0.443 417 D N 0.580 120.839 120.400 -0.234 0.000 2.224 417 D HA -0.115 4.523 4.640 -0.003 0.000 0.205 417 D C 1.806 177.915 176.300 -0.320 0.000 0.965 417 D CA 0.450 54.309 54.000 -0.235 0.000 0.852 417 D CB -0.083 40.606 40.800 -0.185 0.000 0.947 417 D HN 0.164 nan 8.370 nan 0.000 0.494 418 L N 0.464 121.492 121.223 -0.325 0.000 2.079 418 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 418 L C 2.117 178.923 176.870 -0.107 0.000 1.081 418 L CA 1.193 55.908 54.840 -0.208 0.000 0.752 418 L CB -0.192 41.818 42.059 -0.083 0.000 0.896 418 L HN -0.132 nan 8.230 nan 0.000 0.433 419 V N -0.874 118.915 119.914 -0.208 0.000 2.261 419 V HA -0.309 3.809 4.120 -0.003 0.000 0.246 419 V C 2.457 178.507 176.094 -0.075 0.000 1.047 419 V CA 2.313 64.484 62.300 -0.215 0.000 1.015 419 V CB -1.095 30.568 31.823 -0.266 0.000 0.642 419 V HN 0.542 nan 8.190 nan 0.000 0.446 420 T N -0.229 114.248 114.554 -0.129 0.000 2.684 420 T HA -0.207 4.141 4.350 -0.003 0.000 0.267 420 T C 2.055 176.647 174.700 -0.179 0.000 1.036 420 T CA 1.539 63.570 62.100 -0.115 0.000 1.148 420 T CB -0.262 68.527 68.868 -0.132 0.000 0.863 420 T HN 0.402 nan 8.240 nan 0.000 0.436 421 R N -0.393 119.898 120.500 -0.348 0.000 2.092 421 R HA 0.021 4.359 4.340 -0.003 0.000 0.231 421 R C 1.632 177.559 176.300 -0.621 0.000 1.119 421 R CA 1.262 56.974 56.100 -0.648 0.000 0.970 421 R CB -0.161 29.433 30.300 -1.176 0.000 0.864 421 R HN 0.405 nan 8.270 nan 0.000 0.440 422 F N -2.971 116.930 119.950 -0.082 0.000 2.778 422 F HA 0.231 4.757 4.527 -0.003 0.000 0.314 422 F C 1.299 176.936 175.800 -0.272 0.000 1.073 422 F CA -0.260 57.642 58.000 -0.163 0.000 1.218 422 F CB 0.144 38.962 39.000 -0.303 0.000 1.037 422 F HN -0.165 nan 8.300 nan 0.000 0.594 423 F N -0.162 119.720 119.950 -0.114 0.000 2.419 423 F HA 0.162 4.687 4.527 -0.003 0.000 0.283 423 F C 1.458 177.316 175.800 0.097 0.000 1.044 423 F CA 0.050 57.937 58.000 -0.189 0.000 1.376 423 F CB -0.271 38.333 39.000 -0.659 0.000 1.131 423 F HN -0.293 nan 8.300 nan 0.000 0.585 424 V N 0.000 120.078 119.914 0.274 0.000 2.409 424 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 424 V CA 0.000 62.472 62.300 0.286 0.000 1.235 424 V CB 0.000 31.926 31.823 0.171 0.000 1.184 424 V HN 0.000 nan 8.190 nan 0.000 0.556