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 2uw6_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.620 174.600 0.034 0.000 1.055 14 S CA 0.000 58.211 58.200 0.019 0.000 1.107 14 S CB 0.000 63.217 63.200 0.027 0.000 0.593 15 V N 6.170 126.089 119.914 0.007 0.000 2.287 15 V HA -0.135 4.400 4.120 0.692 0.000 0.248 15 V C 2.700 178.852 176.094 0.096 0.000 1.053 15 V CA 2.387 64.701 62.300 0.024 0.000 1.027 15 V CB -0.622 31.185 31.823 -0.028 0.000 0.646 15 V HN 0.925 nan 8.190 nan 0.000 0.447 16 K N -0.048 120.384 120.400 0.052 0.000 2.044 16 K HA -0.299 4.436 4.320 0.692 0.000 0.210 16 K C 2.277 178.915 176.600 0.063 0.000 1.049 16 K CA 2.307 58.621 56.287 0.046 0.000 0.927 16 K CB -0.180 32.332 32.500 0.020 0.000 0.713 16 K HN 0.619 nan 8.250 nan 0.000 0.443 17 E N -0.497 119.748 120.200 0.075 0.000 2.072 17 E HA -0.190 4.576 4.350 0.692 0.000 0.190 17 E C 1.917 178.577 176.600 0.099 0.000 0.982 17 E CA 0.890 57.333 56.400 0.072 0.000 0.803 17 E CB -0.192 29.549 29.700 0.068 0.000 0.755 17 E HN 0.379 nan 8.360 nan 0.000 0.453 18 F N 0.887 120.839 119.950 0.002 0.000 2.134 18 F HA -0.203 4.734 4.527 0.684 0.000 0.299 18 F C 1.791 177.620 175.800 0.050 0.000 1.097 18 F CA 0.972 58.981 58.000 0.016 0.000 1.264 18 F CB -0.089 38.894 39.000 -0.029 0.000 1.001 18 F HN 0.067 nan 8.300 nan 0.000 0.479 19 L N 0.658 121.957 121.223 0.126 0.000 2.056 19 L HA -0.066 4.690 4.340 0.692 0.000 0.207 19 L C 2.772 179.602 176.870 -0.067 0.000 1.078 19 L CA 1.800 56.655 54.840 0.025 0.000 0.749 19 L CB -1.828 40.284 42.059 0.089 0.000 0.901 19 L HN 0.261 nan 8.230 nan 0.000 0.433 20 A N -0.993 121.808 122.820 -0.032 0.000 1.908 20 A HA -0.235 4.500 4.320 0.692 0.000 0.218 20 A C 2.445 179.997 177.584 -0.053 0.000 1.181 20 A CA 1.777 53.793 52.037 -0.034 0.000 0.627 20 A CB -0.458 18.536 19.000 -0.011 0.000 0.818 20 A HN 0.271 nan 8.150 nan 0.000 0.445 21 K N -0.148 120.204 120.400 -0.081 0.000 2.097 21 K HA -0.018 4.717 4.320 0.692 0.000 0.205 21 K C 2.174 178.707 176.600 -0.112 0.000 1.050 21 K CA 1.276 57.511 56.287 -0.087 0.000 0.938 21 K CB -0.424 32.019 32.500 -0.096 0.000 0.718 21 K HN 0.369 nan 8.250 nan 0.000 0.442 22 A N 1.345 124.039 122.820 -0.211 0.000 1.933 22 A HA -0.175 4.561 4.320 0.692 0.000 0.218 22 A C 2.118 179.692 177.584 -0.018 0.000 1.175 22 A CA 1.807 53.766 52.037 -0.130 0.000 0.628 22 A CB -0.364 18.536 19.000 -0.167 0.000 0.814 22 A HN 0.360 nan 8.150 nan 0.000 0.444 23 K N -0.340 120.024 120.400 -0.060 0.000 2.148 23 K HA -0.119 4.617 4.320 0.692 0.000 0.204 23 K C 1.912 178.559 176.600 0.078 0.000 1.050 23 K CA 1.325 57.606 56.287 -0.010 0.000 0.942 23 K CB -0.098 32.368 32.500 -0.058 0.000 0.724 23 K HN 0.548 nan 8.250 nan 0.000 0.446 24 E N 0.496 120.719 120.200 0.037 0.000 2.106 24 E HA -0.164 4.601 4.350 0.692 0.000 0.192 24 E C 1.362 177.999 176.600 0.062 0.000 0.984 24 E CA 1.180 57.606 56.400 0.043 0.000 0.806 24 E CB 0.064 29.774 29.700 0.017 0.000 0.750 24 E HN 0.387 nan 8.360 nan 0.000 0.458 25 D N 0.193 120.635 120.400 0.071 0.000 2.117 25 D HA -0.144 4.912 4.640 0.692 0.000 0.198 25 D C 1.670 178.050 176.300 0.133 0.000 0.982 25 D CA 0.663 54.715 54.000 0.086 0.000 0.828 25 D CB -0.448 40.404 40.800 0.086 0.000 0.967 25 D HN 0.128 nan 8.370 nan 0.000 0.464 26 F N 1.201 121.170 119.950 0.031 0.000 2.084 26 F HA -0.160 4.783 4.527 0.693 0.000 0.296 26 F C 1.960 177.819 175.800 0.098 0.000 1.111 26 F CA 0.886 58.918 58.000 0.053 0.000 1.224 26 F CB -0.271 38.715 39.000 -0.023 0.000 0.991 26 F HN -0.159 nan 8.300 nan 0.000 0.471 27 L N 1.260 122.504 121.223 0.036 0.000 2.079 27 L HA -0.230 4.526 4.340 0.692 0.000 0.210 27 L C 2.520 179.380 176.870 -0.018 0.000 1.081 27 L CA 1.855 56.683 54.840 -0.020 0.000 0.752 27 L CB -1.393 40.719 42.059 0.089 0.000 0.896 27 L HN 0.258 nan 8.230 nan 0.000 0.433 28 K N -0.180 120.216 120.400 -0.008 0.000 2.032 28 K HA -0.216 4.520 4.320 0.692 0.000 0.209 28 K C 2.025 178.597 176.600 -0.046 0.000 1.048 28 K CA 1.588 57.868 56.287 -0.011 0.000 0.927 28 K CB 0.033 32.534 32.500 0.003 0.000 0.712 28 K HN 0.280 nan 8.250 nan 0.000 0.441 29 K N -0.307 120.049 120.400 -0.075 0.000 2.167 29 K HA -0.132 4.604 4.320 0.692 0.000 0.203 29 K C 1.942 178.451 176.600 -0.151 0.000 1.052 29 K CA 1.008 57.237 56.287 -0.096 0.000 0.956 29 K CB -0.249 32.214 32.500 -0.063 0.000 0.735 29 K HN 0.418 nan 8.250 nan 0.000 0.451 30 W N 2.592 123.601 121.300 -0.485 0.000 2.358 30 W HA -0.189 4.885 4.660 0.690 0.000 0.303 30 W C 1.075 177.446 176.519 -0.247 0.000 1.208 30 W CA 1.414 58.458 57.345 -0.501 0.000 1.274 30 W CB 0.209 29.165 29.460 -0.840 0.000 1.138 30 W HN 0.036 nan 8.180 nan 0.000 0.515 31 E N -0.228 119.890 120.200 -0.136 0.000 2.230 31 E HA -0.093 4.673 4.350 0.692 0.000 0.192 31 E C 0.307 176.808 176.600 -0.166 0.000 0.987 31 E CA 0.759 57.065 56.400 -0.157 0.000 0.841 31 E CB -0.464 29.229 29.700 -0.012 0.000 0.783 31 E HN 0.109 nan 8.360 nan 0.000 0.481 32 N N 0.956 119.573 118.700 -0.139 0.000 2.790 32 N HA 0.193 5.348 4.740 0.692 0.000 0.256 32 N C -2.841 172.596 175.510 -0.121 0.000 1.409 32 N CA -1.875 51.106 53.050 -0.116 0.000 0.799 32 N CB 1.024 39.471 38.487 -0.068 0.000 1.170 32 N HN -0.200 nan 8.380 nan 0.000 0.507 33 P HA 0.131 nan 4.420 nan 0.000 0.268 33 P C -0.482 176.754 177.300 -0.106 0.000 1.204 33 P CA -0.217 62.790 63.100 -0.155 0.000 0.768 33 P CB 0.605 32.179 31.700 -0.210 0.000 0.842 34 A N 3.233 126.001 122.820 -0.086 0.000 2.445 34 A HA 0.306 5.042 4.320 0.692 0.000 0.242 34 A C 0.079 177.626 177.584 -0.061 0.000 1.075 34 A CA 0.353 52.358 52.037 -0.054 0.000 0.777 34 A CB -0.184 18.792 19.000 -0.039 0.000 1.013 34 A HN 0.614 nan 8.150 nan 0.000 0.493 35 Q N 0.771 120.564 119.800 -0.013 0.000 2.320 35 Q HA 0.378 5.133 4.340 0.692 0.000 0.272 35 Q C -0.597 175.454 176.000 0.084 0.000 1.023 35 Q CA -0.558 55.249 55.803 0.008 0.000 0.855 35 Q CB 1.177 29.915 28.738 0.001 0.000 1.367 35 Q HN 0.933 nan 8.270 nan 0.000 0.406 36 N N 1.305 120.096 118.700 0.152 0.000 2.696 36 N HA -0.164 4.992 4.740 0.692 0.000 0.256 36 N C -0.227 175.396 175.510 0.188 0.000 1.031 36 N CA 1.431 54.606 53.050 0.209 0.000 0.730 36 N CB -0.827 37.754 38.487 0.158 0.000 0.894 36 N HN 0.736 nan 8.380 nan 0.000 0.544 37 T N -2.896 111.808 114.554 0.250 0.000 3.086 37 T HA 0.674 5.439 4.350 0.692 0.000 0.250 37 T C 0.712 175.570 174.700 0.263 0.000 1.074 37 T CA 0.483 62.742 62.100 0.264 0.000 0.988 37 T CB 0.450 69.505 68.868 0.311 0.000 0.988 37 T HN 0.661 nan 8.240 nan 0.000 0.530 38 A N 0.180 123.085 122.820 0.141 0.000 2.588 38 A HA 0.753 5.488 4.320 0.692 0.000 0.309 38 A C -1.638 175.609 177.584 -0.562 0.000 1.173 38 A CA -1.018 50.907 52.037 -0.186 0.000 0.631 38 A CB 0.825 19.658 19.000 -0.279 0.000 1.364 38 A HN 0.564 nan 8.150 nan 0.000 0.526 39 H N -1.155 117.337 119.070 -0.964 0.000 3.046 39 H HA 0.517 5.488 4.556 0.692 0.000 0.361 39 H C 0.364 175.192 175.328 -0.834 0.000 1.235 39 H CA -0.594 54.835 56.048 -1.032 0.000 1.146 39 H CB 1.246 30.742 29.762 -0.443 0.000 1.859 39 H HN 0.547 nan 8.280 nan 0.000 0.548 40 L N 1.359 122.122 121.223 -0.767 0.000 2.043 40 L HA -0.201 4.555 4.340 0.692 0.000 0.212 40 L C 1.483 178.426 176.870 0.122 0.000 1.075 40 L CA 2.519 57.246 54.840 -0.189 0.000 0.752 40 L CB -0.324 41.583 42.059 -0.253 0.000 0.891 40 L HN 0.866 nan 8.230 nan 0.000 0.432 41 D N -1.252 119.281 120.400 0.221 0.000 2.310 41 D HA -0.247 4.809 4.640 0.692 0.000 0.212 41 D C 1.748 178.010 176.300 -0.064 0.000 0.965 41 D CA 0.908 54.953 54.000 0.076 0.000 0.879 41 D CB -0.385 40.425 40.800 0.016 0.000 0.921 41 D HN 0.450 nan 8.370 nan 0.000 0.510 42 Q N -1.126 118.578 119.800 -0.160 0.000 2.515 42 Q HA 0.108 4.863 4.340 0.692 0.000 0.212 42 Q C -0.419 175.193 176.000 -0.648 0.000 0.970 42 Q CA 0.338 55.858 55.803 -0.471 0.000 0.941 42 Q CB 0.025 28.372 28.738 -0.651 0.000 0.998 42 Q HN 0.311 nan 8.270 nan 0.000 0.518 43 F N -0.033 119.894 119.950 -0.038 0.000 2.540 43 F HA 0.288 5.230 4.527 0.692 0.000 0.317 43 F C -0.009 175.795 175.800 0.007 0.000 1.104 43 F CA -1.211 56.805 58.000 0.025 0.000 0.913 43 F CB 1.586 40.632 39.000 0.077 0.000 1.170 43 F HN -0.204 nan 8.300 nan 0.000 0.450 44 E N 3.774 124.079 120.200 0.174 0.000 2.167 44 E HA 0.308 5.074 4.350 0.692 0.000 0.284 44 E C -0.685 175.994 176.600 0.132 0.000 1.016 44 E CA -0.716 55.748 56.400 0.107 0.000 0.817 44 E CB 0.732 30.460 29.700 0.046 0.000 1.080 44 E HN 0.558 nan 8.360 nan 0.000 0.397 45 R N 4.812 125.374 120.500 0.104 0.000 2.308 45 R HA 0.294 5.049 4.340 0.692 0.000 0.305 45 R C 0.576 176.911 176.300 0.059 0.000 1.053 45 R CA -0.116 56.034 56.100 0.083 0.000 0.957 45 R CB 0.881 31.224 30.300 0.071 0.000 1.022 45 R HN 0.649 nan 8.270 nan 0.000 0.461 46 I N 0.734 121.331 120.570 0.045 0.000 3.366 46 I HA 0.121 4.707 4.170 0.692 0.000 0.267 46 I C 0.443 176.571 176.117 0.019 0.000 1.149 46 I CA 0.400 61.722 61.300 0.036 0.000 1.436 46 I CB 0.443 38.469 38.000 0.044 0.000 1.379 46 I HN 0.436 nan 8.210 nan 0.000 0.460 47 K N 0.089 120.488 120.400 -0.003 0.000 2.578 47 K HA 0.287 5.023 4.320 0.692 0.000 0.269 47 K C -1.244 175.346 176.600 -0.017 0.000 0.941 47 K CA -0.460 55.830 56.287 0.004 0.000 0.847 47 K CB 2.068 34.573 32.500 0.010 0.000 1.397 47 K HN -0.201 nan 8.250 nan 0.000 0.422 48 T N 4.096 118.662 114.554 0.021 0.000 2.779 48 T HA 0.215 4.980 4.350 0.692 0.000 0.296 48 T C 1.204 175.909 174.700 0.009 0.000 0.938 48 T CA -0.150 61.944 62.100 -0.011 0.000 1.119 48 T CB 0.340 69.215 68.868 0.013 0.000 0.891 48 T HN 0.422 nan 8.240 nan 0.000 0.526 49 L N 2.241 123.388 121.223 -0.126 0.000 2.477 49 L HA 0.390 5.145 4.340 0.692 0.000 0.220 49 L C 1.299 178.078 176.870 -0.152 0.000 1.106 49 L CA -0.125 54.625 54.840 -0.150 0.000 0.851 49 L CB 0.077 41.880 42.059 -0.426 0.000 0.994 49 L HN 0.749 nan 8.230 nan 0.000 0.462 50 G N -1.111 107.390 108.800 -0.498 0.000 2.596 50 G HA2 0.415 4.790 3.960 0.692 0.000 0.296 50 G HA3 0.415 4.790 3.960 0.692 0.000 0.296 50 G C -1.658 172.840 174.900 -0.670 0.000 1.513 50 G CA -0.240 44.352 45.100 -0.846 0.000 0.851 50 G HN -0.280 nan 8.290 nan 0.000 0.548 51 T N -0.815 113.333 114.554 -0.676 0.000 2.909 51 T HA 0.887 5.653 4.350 0.692 0.000 0.299 51 T C 0.285 174.871 174.700 -0.189 0.000 1.073 51 T CA 0.649 62.555 62.100 -0.323 0.000 0.999 51 T CB 1.644 70.385 68.868 -0.213 0.000 1.098 51 T HN 1.836 nan 8.240 nan 0.000 0.477 52 G N 1.173 109.879 108.800 -0.157 0.000 2.664 52 G HA2 0.462 4.838 3.960 0.692 0.000 0.303 52 G HA3 0.462 4.838 3.960 0.692 0.000 0.303 52 G C 0.722 175.555 174.900 -0.111 0.000 1.243 52 G CA 0.186 45.212 45.100 -0.123 0.000 0.826 52 G HN 0.615 nan 8.290 nan 0.000 0.498 53 S N -0.491 115.152 115.700 -0.094 0.000 2.349 53 S HA -0.058 4.827 4.470 0.692 0.000 0.216 53 S C 1.900 176.552 174.600 0.087 0.000 1.033 53 S CA 2.450 60.673 58.200 0.037 0.000 1.021 53 S CB -0.532 62.775 63.200 0.178 0.000 0.968 53 S HN 0.565 nan 8.310 nan 0.000 0.426 54 F N -0.122 119.808 119.950 -0.033 0.000 2.721 54 F HA 0.633 5.576 4.527 0.693 0.000 0.301 54 F C 0.751 176.491 175.800 -0.099 0.000 1.096 54 F CA -0.184 57.780 58.000 -0.060 0.000 1.308 54 F CB -0.003 38.965 39.000 -0.053 0.000 1.086 54 F HN 0.216 nan 8.300 nan 0.000 0.587 55 G N 0.878 109.478 108.800 -0.333 0.000 2.677 55 G HA2 0.647 5.022 3.960 0.692 0.000 0.291 55 G HA3 0.647 5.022 3.960 0.692 0.000 0.291 55 G C -1.658 173.088 174.900 -0.256 0.000 1.435 55 G CA -1.393 43.538 45.100 -0.282 0.000 0.826 55 G HN 0.305 nan 8.290 nan 0.000 0.491 56 R N -1.436 118.942 120.500 -0.204 0.000 2.930 56 R HA 0.872 5.628 4.340 0.692 0.000 0.257 56 R C -1.400 174.803 176.300 -0.162 0.000 1.107 56 R CA -0.965 55.021 56.100 -0.190 0.000 0.999 56 R CB 1.980 32.183 30.300 -0.161 0.000 1.209 56 R HN 0.360 nan 8.270 nan 0.000 0.486 57 V N 1.465 121.284 119.914 -0.158 0.000 2.588 57 V HA 0.487 5.023 4.120 0.692 0.000 0.304 57 V C -0.444 175.580 176.094 -0.116 0.000 1.042 57 V CA -0.683 61.550 62.300 -0.113 0.000 0.877 57 V CB 1.707 33.480 31.823 -0.083 0.000 0.996 57 V HN 0.639 nan 8.190 nan 0.000 0.425 58 M N 4.572 124.124 119.600 -0.080 0.000 2.464 58 M HA 0.501 5.396 4.480 0.692 0.000 0.308 58 M C -1.073 175.176 176.300 -0.086 0.000 1.127 58 M CA -0.914 54.340 55.300 -0.076 0.000 0.913 58 M CB 2.308 34.887 32.600 -0.034 0.000 1.689 58 M HN 0.506 nan 8.290 nan 0.000 0.445 59 L N 4.799 125.933 121.223 -0.148 0.000 2.410 59 L HA 0.486 5.242 4.340 0.692 0.000 0.273 59 L C -0.658 176.184 176.870 -0.048 0.000 1.144 59 L CA 0.045 54.760 54.840 -0.209 0.000 0.863 59 L CB 0.556 42.389 42.059 -0.377 0.000 1.140 59 L HN 0.538 nan 8.230 nan 0.000 0.463 60 V N 2.184 122.122 119.914 0.041 0.000 3.102 60 V HA 0.662 5.198 4.120 0.692 0.000 0.312 60 V C -0.755 175.461 176.094 0.204 0.000 1.135 60 V CA -1.110 61.277 62.300 0.144 0.000 1.022 60 V CB 1.827 33.753 31.823 0.172 0.000 1.056 60 V HN 0.805 nan 8.190 nan 0.000 0.436 61 K N 1.108 121.617 120.400 0.182 0.000 2.323 61 K HA 0.393 5.128 4.320 0.692 0.000 0.259 61 K C -0.756 175.975 176.600 0.218 0.000 0.947 61 K CA -0.655 55.651 56.287 0.031 0.000 0.819 61 K CB 1.011 33.411 32.500 -0.166 0.000 1.109 61 K HN 1.066 nan 8.250 nan 0.000 0.429 62 H N 6.076 125.230 119.070 0.139 0.000 2.944 62 H HA 0.059 5.032 4.556 0.695 0.000 0.278 62 H C 0.822 176.068 175.328 -0.136 0.000 1.083 62 H CA 0.013 56.034 56.048 -0.045 0.000 1.479 62 H CB 0.781 30.671 29.762 0.213 0.000 1.486 62 H HN 0.664 nan 8.280 nan 0.000 0.493 63 M N 3.167 122.511 119.600 -0.426 0.000 2.229 63 M HA -0.143 4.752 4.480 0.692 0.000 0.264 63 M C 2.021 178.129 176.300 -0.320 0.000 1.063 63 M CA 1.136 56.254 55.300 -0.304 0.000 1.114 63 M CB 0.055 32.495 32.600 -0.267 0.000 1.387 63 M HN 0.643 nan 8.290 nan 0.000 0.420 64 E N -0.327 119.562 120.200 -0.519 0.000 2.274 64 E HA -0.108 4.657 4.350 0.692 0.000 0.194 64 E C 1.628 178.125 176.600 -0.171 0.000 0.996 64 E CA 1.864 58.057 56.400 -0.345 0.000 0.840 64 E CB -0.634 28.831 29.700 -0.391 0.000 0.772 64 E HN 0.593 nan 8.360 nan 0.000 0.491 65 T N -3.993 110.495 114.554 -0.110 0.000 2.955 65 T HA 0.395 5.160 4.350 0.692 0.000 0.251 65 T C 1.587 176.296 174.700 0.014 0.000 1.002 65 T CA 0.532 62.658 62.100 0.043 0.000 0.970 65 T CB 0.493 69.495 68.868 0.223 0.000 1.091 65 T HN 0.291 nan 8.240 nan 0.000 0.495 66 G N 2.182 110.960 108.800 -0.036 0.000 2.168 66 G HA2 -0.254 4.121 3.960 0.692 0.000 0.263 66 G HA3 -0.254 4.121 3.960 0.692 0.000 0.263 66 G C -0.087 174.744 174.900 -0.115 0.000 0.977 66 G CA -0.025 45.028 45.100 -0.077 0.000 0.659 66 G HN 0.616 nan 8.290 nan 0.000 0.533 67 N N 0.958 119.632 118.700 -0.044 0.000 2.518 67 N HA 0.250 5.406 4.740 0.692 0.000 0.266 67 N C 0.031 175.333 175.510 -0.347 0.000 1.196 67 N CA 0.133 53.087 53.050 -0.159 0.000 0.947 67 N CB 0.293 38.682 38.487 -0.164 0.000 1.098 67 N HN 0.347 nan 8.380 nan 0.000 0.450 68 H N 1.922 120.843 119.070 -0.247 0.000 2.502 68 H HA 0.272 5.242 4.556 0.691 0.000 0.327 68 H C -0.531 174.583 175.328 -0.356 0.000 1.099 68 H CA 0.228 56.165 56.048 -0.185 0.000 1.323 68 H CB 0.703 30.425 29.762 -0.067 0.000 1.450 68 H HN 0.453 nan 8.280 nan 0.000 0.502 69 Y N -0.447 120.009 120.300 0.260 0.000 2.576 69 Y HA 0.440 5.401 4.550 0.685 0.000 0.346 69 Y C -0.033 175.943 175.900 0.126 0.000 1.018 69 Y CA -1.113 57.129 58.100 0.236 0.000 1.050 69 Y CB 1.471 40.076 38.460 0.242 0.000 1.280 69 Y HN 0.665 nan 8.280 nan 0.000 0.474 70 A N 2.899 125.930 122.820 0.352 0.000 2.289 70 A HA 0.625 5.360 4.320 0.692 0.000 0.298 70 A C -0.623 177.031 177.584 0.117 0.000 1.208 70 A CA -0.514 51.638 52.037 0.191 0.000 0.845 70 A CB 0.114 19.258 19.000 0.240 0.000 1.125 70 A HN 0.786 nan 8.150 nan 0.000 0.517 71 M N 3.594 123.211 119.600 0.028 0.000 2.114 71 M HA 0.375 5.271 4.480 0.692 0.000 0.332 71 M C -0.484 175.794 176.300 -0.037 0.000 1.014 71 M CA -0.424 54.855 55.300 -0.034 0.000 0.956 71 M CB 0.921 33.461 32.600 -0.099 0.000 1.551 71 M HN 0.687 nan 8.290 nan 0.000 0.427 72 K N 5.820 126.192 120.400 -0.046 0.000 2.227 72 K HA 0.544 5.280 4.320 0.692 0.000 0.280 72 K C -1.564 174.952 176.600 -0.140 0.000 1.041 72 K CA -0.357 55.883 56.287 -0.078 0.000 0.905 72 K CB 0.769 33.239 32.500 -0.051 0.000 1.068 72 K HN 0.745 nan 8.250 nan 0.000 0.470 73 I N 5.445 125.904 120.570 -0.185 0.000 2.389 73 I HA 0.239 4.824 4.170 0.692 0.000 0.288 73 I C -1.143 174.780 176.117 -0.324 0.000 0.999 73 I CA -1.056 60.051 61.300 -0.320 0.000 1.129 73 I CB 1.364 39.231 38.000 -0.223 0.000 1.288 73 I HN 0.374 nan 8.210 nan 0.000 0.444 74 L N 5.809 126.781 121.223 -0.419 0.000 2.305 74 L HA 0.365 5.120 4.340 0.692 0.000 0.284 74 L C -0.064 176.591 176.870 -0.358 0.000 1.013 74 L CA -0.342 54.316 54.840 -0.304 0.000 0.819 74 L CB 1.300 43.207 42.059 -0.253 0.000 1.227 74 L HN 0.460 nan 8.230 nan 0.000 0.417 75 D N 3.347 123.620 120.400 -0.212 0.000 2.338 75 D HA 0.035 5.090 4.640 0.692 0.000 0.255 75 D C 0.983 177.165 176.300 -0.196 0.000 1.237 75 D CA 0.143 54.030 54.000 -0.189 0.000 0.883 75 D CB 0.986 41.731 40.800 -0.091 0.000 1.087 75 D HN 0.461 nan 8.370 nan 0.000 0.485 76 K N 2.537 122.753 120.400 -0.307 0.000 2.074 76 K HA -0.219 4.516 4.320 0.692 0.000 0.209 76 K C 1.881 178.459 176.600 -0.035 0.000 1.048 76 K CA 1.364 57.439 56.287 -0.353 0.000 0.926 76 K CB 0.156 32.422 32.500 -0.391 0.000 0.713 76 K HN 0.564 nan 8.250 nan 0.000 0.444 77 Q N 0.530 120.318 119.800 -0.020 0.000 2.124 77 Q HA -0.137 4.619 4.340 0.692 0.000 0.202 77 Q C 1.922 177.932 176.000 0.015 0.000 0.977 77 Q CA 1.310 57.124 55.803 0.020 0.000 0.850 77 Q CB 0.026 28.768 28.738 0.006 0.000 0.901 77 Q HN 0.264 nan 8.270 nan 0.000 0.429 78 K N 0.015 120.419 120.400 0.007 0.000 2.097 78 K HA -0.078 4.657 4.320 0.692 0.000 0.205 78 K C 2.099 178.695 176.600 -0.007 0.000 1.050 78 K CA 1.045 57.350 56.287 0.029 0.000 0.938 78 K CB 0.009 32.553 32.500 0.073 0.000 0.718 78 K HN 0.026 nan 8.250 nan 0.000 0.442 79 V N 1.249 121.145 119.914 -0.030 0.000 2.295 79 V HA -0.235 4.301 4.120 0.692 0.000 0.246 79 V C 2.328 178.365 176.094 -0.096 0.000 1.049 79 V CA 1.509 63.707 62.300 -0.171 0.000 1.024 79 V CB -0.408 31.388 31.823 -0.045 0.000 0.648 79 V HN 0.062 nan 8.190 nan 0.000 0.447 80 V N -0.275 119.661 119.914 0.037 0.000 2.255 80 V HA -0.318 4.218 4.120 0.692 0.000 0.247 80 V C 2.464 178.533 176.094 -0.040 0.000 1.051 80 V CA 2.210 64.513 62.300 0.005 0.000 1.018 80 V CB -0.755 31.090 31.823 0.037 0.000 0.641 80 V HN 0.516 nan 8.190 nan 0.000 0.445 81 K N -0.371 120.012 120.400 -0.027 0.000 2.113 81 K HA -0.152 4.584 4.320 0.692 0.000 0.208 81 K C 1.829 178.404 176.600 -0.041 0.000 1.047 81 K CA 1.421 57.694 56.287 -0.024 0.000 0.928 81 K CB -0.280 32.218 32.500 -0.004 0.000 0.716 81 K HN 0.380 nan 8.250 nan 0.000 0.446 82 L N 0.685 121.856 121.223 -0.085 0.000 2.591 82 L HA 0.036 4.791 4.340 0.692 0.000 0.228 82 L C -0.014 176.783 176.870 -0.121 0.000 1.133 82 L CA 0.198 54.975 54.840 -0.105 0.000 0.880 82 L CB -0.086 41.859 42.059 -0.190 0.000 1.033 82 L HN 0.140 nan 8.230 nan 0.000 0.450 83 K N 0.113 120.442 120.400 -0.117 0.000 3.071 83 K HA -0.211 4.524 4.320 0.692 0.000 0.265 83 K C 0.143 176.649 176.600 -0.158 0.000 1.060 83 K CA 0.185 56.404 56.287 -0.114 0.000 0.767 83 K CB -1.115 31.340 32.500 -0.073 0.000 1.241 83 K HN 0.307 nan 8.250 nan 0.000 0.486 84 Q N -0.476 119.198 119.800 -0.210 0.000 2.175 84 Q HA 0.248 5.003 4.340 0.692 0.000 0.225 84 Q C 1.471 177.415 176.000 -0.095 0.000 0.837 84 Q CA 0.000 55.674 55.803 -0.214 0.000 1.032 84 Q CB 0.277 28.698 28.738 -0.528 0.000 1.137 84 Q HN 0.476 nan 8.270 nan 0.000 0.483 85 I N 0.288 120.807 120.570 -0.086 0.000 2.090 85 I HA -0.292 4.294 4.170 0.692 0.000 0.236 85 I C 2.306 178.422 176.117 -0.002 0.000 1.064 85 I CA 1.396 62.667 61.300 -0.049 0.000 1.324 85 I CB -0.014 37.825 38.000 -0.269 0.000 1.044 85 I HN 0.160 nan 8.210 nan 0.000 0.399 86 E N 0.605 120.764 120.200 -0.069 0.000 2.110 86 E HA -0.243 4.523 4.350 0.692 0.000 0.193 86 E C 2.075 178.754 176.600 0.132 0.000 0.988 86 E CA 1.711 58.109 56.400 -0.003 0.000 0.804 86 E CB -0.242 29.426 29.700 -0.054 0.000 0.745 86 E HN 0.542 nan 8.360 nan 0.000 0.458 87 H N -1.613 117.502 119.070 0.075 0.000 2.421 87 H HA -0.043 4.930 4.556 0.695 0.000 0.298 87 H C 1.694 177.085 175.328 0.104 0.000 1.087 87 H CA 1.295 57.396 56.048 0.087 0.000 1.330 87 H CB 0.271 30.058 29.762 0.041 0.000 1.388 87 H HN 0.149 nan 8.280 nan 0.000 0.526 88 T N 0.611 115.314 114.554 0.249 0.000 2.896 88 T HA -0.040 4.726 4.350 0.692 0.000 0.263 88 T C 2.118 177.014 174.700 0.326 0.000 1.050 88 T CA 0.531 62.794 62.100 0.272 0.000 1.140 88 T CB -0.041 68.990 68.868 0.273 0.000 0.877 88 T HN 0.209 nan 8.240 nan 0.000 0.457 89 L N 1.221 122.627 121.223 0.305 0.000 2.093 89 L HA -0.096 4.660 4.340 0.692 0.000 0.208 89 L C 2.543 179.526 176.870 0.189 0.000 1.085 89 L CA 0.823 55.820 54.840 0.262 0.000 0.755 89 L CB -0.671 41.496 42.059 0.181 0.000 0.904 89 L HN 0.190 nan 8.230 nan 0.000 0.435 90 N N 0.280 119.113 118.700 0.222 0.000 2.043 90 N HA -0.248 4.907 4.740 0.692 0.000 0.193 90 N C 1.730 177.404 175.510 0.274 0.000 1.037 90 N CA 1.510 54.719 53.050 0.265 0.000 0.851 90 N CB -0.258 38.407 38.487 0.297 0.000 1.027 90 N HN 0.402 nan 8.380 nan 0.000 0.422 91 E N 0.952 121.307 120.200 0.258 0.000 2.033 91 E HA -0.238 4.527 4.350 0.692 0.000 0.199 91 E C 1.913 178.623 176.600 0.183 0.000 1.011 91 E CA 1.404 57.960 56.400 0.261 0.000 0.815 91 E CB 0.011 29.854 29.700 0.239 0.000 0.755 91 E HN 0.133 nan 8.360 nan 0.000 0.451 92 K N 0.908 121.388 120.400 0.134 0.000 2.057 92 K HA -0.192 4.543 4.320 0.692 0.000 0.206 92 K C 2.328 178.894 176.600 -0.056 0.000 1.050 92 K CA 1.446 57.717 56.287 -0.027 0.000 0.935 92 K CB -0.284 32.064 32.500 -0.253 0.000 0.715 92 K HN 0.066 nan 8.250 nan 0.000 0.439 93 R N 0.487 120.981 120.500 -0.010 0.000 2.096 93 R HA -0.060 4.696 4.340 0.692 0.000 0.235 93 R C 2.397 178.793 176.300 0.160 0.000 1.127 93 R CA 1.342 57.421 56.100 -0.036 0.000 0.968 93 R CB -0.195 30.013 30.300 -0.153 0.000 0.861 93 R HN 0.206 nan 8.270 nan 0.000 0.440 94 I N 0.388 121.144 120.570 0.311 0.000 2.233 94 I HA -0.255 4.331 4.170 0.692 0.000 0.243 94 I C 1.980 178.224 176.117 0.211 0.000 1.093 94 I CA 0.616 62.169 61.300 0.421 0.000 1.380 94 I CB -0.179 38.084 38.000 0.439 0.000 1.067 94 I HN 0.198 nan 8.210 nan 0.000 0.413 95 L N 0.843 122.087 121.223 0.035 0.000 2.083 95 L HA -0.206 4.549 4.340 0.692 0.000 0.209 95 L C 2.647 179.498 176.870 -0.031 0.000 1.083 95 L CA 2.000 56.776 54.840 -0.106 0.000 0.752 95 L CB -1.362 40.607 42.059 -0.150 0.000 0.899 95 L HN 0.469 nan 8.230 nan 0.000 0.433 96 Q N -0.590 119.199 119.800 -0.018 0.000 2.291 96 Q HA -0.036 4.720 4.340 0.692 0.000 0.205 96 Q C 1.860 177.873 176.000 0.022 0.000 0.970 96 Q CA 1.630 57.416 55.803 -0.029 0.000 0.876 96 Q CB -0.522 28.169 28.738 -0.078 0.000 0.935 96 Q HN 0.300 nan 8.270 nan 0.000 0.455 97 A N 0.835 123.714 122.820 0.098 0.000 2.095 97 A HA 0.311 5.047 4.320 0.692 0.000 0.212 97 A C 0.999 178.784 177.584 0.336 0.000 1.162 97 A CA 0.371 52.490 52.037 0.137 0.000 0.753 97 A CB -0.146 18.849 19.000 -0.010 0.000 0.840 97 A HN 0.353 nan 8.150 nan 0.000 0.468 98 V N -1.499 118.620 119.914 0.343 0.000 3.134 98 V HA 0.537 5.072 4.120 0.692 0.000 0.313 98 V C -0.311 175.944 176.094 0.268 0.000 1.069 98 V CA -0.852 61.694 62.300 0.410 0.000 1.048 98 V CB 1.440 33.481 31.823 0.364 0.000 1.119 98 V HN 0.423 nan 8.190 nan 0.000 0.461 99 N N 0.970 119.847 118.700 0.295 0.000 2.697 99 N HA 0.401 5.556 4.740 0.692 0.000 0.271 99 N C -2.352 173.166 175.510 0.013 0.000 1.149 99 N CA -0.250 52.876 53.050 0.127 0.000 0.939 99 N CB 1.959 40.523 38.487 0.127 0.000 1.534 99 N HN 0.769 nan 8.380 nan 0.000 0.556 100 F N 4.194 123.978 119.950 -0.277 0.000 2.688 100 F HA 0.451 5.377 4.527 0.666 0.000 0.308 100 F C -2.104 173.481 175.800 -0.357 0.000 1.117 100 F CA -1.372 56.377 58.000 -0.419 0.000 0.976 100 F CB 1.818 40.386 39.000 -0.720 0.000 1.291 100 F HN 0.245 nan 8.300 nan 0.000 0.439 101 P HA -0.066 nan 4.420 nan 0.000 0.218 101 P C 0.506 177.395 177.300 -0.685 0.000 1.149 101 P CA 1.473 63.953 63.100 -1.033 0.000 0.817 101 P CB 0.023 30.709 31.700 -1.690 0.000 0.785 102 F N -1.371 118.510 119.950 -0.114 0.000 2.668 102 F HA 0.288 4.863 4.527 0.080 0.000 0.297 102 F C 0.722 176.621 175.800 0.165 0.000 1.124 102 F CA -0.570 57.471 58.000 0.069 0.000 1.353 102 F CB -0.760 38.311 39.000 0.119 0.000 0.992 102 F HN -0.208 nan 8.300 nan 0.000 0.524 103 L N 0.489 121.853 121.223 0.235 0.000 2.334 103 L HA 0.444 5.200 4.340 0.692 0.000 0.276 103 L C 0.405 177.356 176.870 0.135 0.000 1.014 103 L CA -1.037 53.938 54.840 0.225 0.000 0.815 103 L CB 2.015 44.197 42.059 0.205 0.000 1.268 103 L HN 0.076 nan 8.230 nan 0.000 0.428 104 T N -0.725 113.917 114.554 0.147 0.000 2.799 104 T HA 0.129 4.894 4.350 0.692 0.000 0.296 104 T C -0.087 174.645 174.700 0.053 0.000 0.947 104 T CA -0.653 61.517 62.100 0.115 0.000 1.141 104 T CB 0.598 69.558 68.868 0.152 0.000 0.891 104 T HN 0.475 nan 8.240 nan 0.000 0.533 105 K N 2.733 123.162 120.400 0.048 0.000 2.412 105 K HA 0.201 4.937 4.320 0.692 0.000 0.284 105 K C -0.185 176.407 176.600 -0.012 0.000 1.046 105 K CA -0.730 55.563 56.287 0.010 0.000 0.999 105 K CB 0.176 32.684 32.500 0.013 0.000 0.941 105 K HN 0.588 nan 8.250 nan 0.000 0.474 106 L N 5.665 126.857 121.223 -0.052 0.000 2.407 106 L HA 0.057 4.812 4.340 0.692 0.000 0.282 106 L C 0.820 177.588 176.870 -0.171 0.000 1.110 106 L CA 0.617 55.406 54.840 -0.084 0.000 0.863 106 L CB 0.543 42.555 42.059 -0.078 0.000 1.207 106 L HN 0.762 nan 8.230 nan 0.000 0.454 107 E N 4.213 124.243 120.200 -0.284 0.000 2.086 107 E HA 0.084 4.849 4.350 0.692 0.000 0.190 107 E C -0.426 175.620 176.600 -0.923 0.000 0.975 107 E CA 1.030 57.034 56.400 -0.659 0.000 0.813 107 E CB 0.155 29.296 29.700 -0.932 0.000 0.768 107 E HN 0.471 nan 8.360 nan 0.000 0.457 108 F N -0.677 119.209 119.950 -0.106 0.000 2.613 108 F HA 0.333 5.278 4.527 0.697 0.000 0.310 108 F C -0.033 175.788 175.800 0.036 0.000 1.085 108 F CA -1.084 56.926 58.000 0.016 0.000 0.945 108 F CB 1.871 40.951 39.000 0.133 0.000 1.298 108 F HN -0.297 nan 8.300 nan 0.000 0.455 109 S N 1.675 117.558 115.700 0.305 0.000 2.569 109 S HA 0.956 5.842 4.470 0.692 0.000 0.280 109 S C -1.310 173.526 174.600 0.394 0.000 1.111 109 S CA -0.601 57.703 58.200 0.172 0.000 0.887 109 S CB 2.346 65.499 63.200 -0.078 0.000 1.095 109 S HN 0.962 nan 8.310 nan 0.000 0.476 110 F N -1.235 118.910 119.950 0.325 0.000 2.900 110 F HA 0.785 5.728 4.527 0.693 0.000 0.321 110 F C -1.593 174.467 175.800 0.433 0.000 1.160 110 F CA -1.094 57.091 58.000 0.309 0.000 0.890 110 F CB 0.905 39.994 39.000 0.148 0.000 1.334 110 F HN 0.895 nan 8.300 nan 0.000 0.459 111 K N 0.002 120.702 120.400 0.501 0.000 2.512 111 K HA 0.763 5.498 4.320 0.692 0.000 0.263 111 K C -2.116 174.665 176.600 0.302 0.000 0.966 111 K CA -0.647 55.815 56.287 0.293 0.000 0.851 111 K CB 2.994 35.537 32.500 0.070 0.000 1.395 111 K HN 0.812 nan 8.250 nan 0.000 0.440 112 D N -0.450 120.090 120.400 0.233 0.000 2.898 112 D HA 0.158 5.214 4.640 0.692 0.000 0.266 112 D C 0.287 176.630 176.300 0.072 0.000 1.173 112 D CA -0.606 53.484 54.000 0.151 0.000 1.078 112 D CB 0.106 41.002 40.800 0.160 0.000 1.326 112 D HN 0.633 nan 8.370 nan 0.000 0.622 113 N N -1.022 117.715 118.700 0.062 0.000 2.166 113 N HA -0.099 5.056 4.740 0.692 0.000 0.186 113 N C 1.209 176.720 175.510 0.001 0.000 1.019 113 N CA 1.291 54.363 53.050 0.036 0.000 0.856 113 N CB 0.021 38.532 38.487 0.040 0.000 0.993 113 N HN 0.197 nan 8.380 nan 0.000 0.426 114 S N -0.514 115.179 115.700 -0.012 0.000 2.502 114 S HA 0.173 5.059 4.470 0.692 0.000 0.228 114 S C 0.244 174.743 174.600 -0.168 0.000 1.061 114 S CA -0.015 58.149 58.200 -0.060 0.000 0.935 114 S CB 0.335 63.517 63.200 -0.030 0.000 0.809 114 S HN 0.251 nan 8.310 nan 0.000 0.510 115 N N 0.685 119.252 118.700 -0.222 0.000 2.381 115 N HA 0.534 5.690 4.740 0.692 0.000 0.294 115 N C -1.350 173.746 175.510 -0.689 0.000 1.216 115 N CA -0.421 52.320 53.050 -0.515 0.000 0.803 115 N CB 1.519 39.563 38.487 -0.738 0.000 1.372 115 N HN 0.076 nan 8.380 nan 0.000 0.500 116 L N 1.121 121.793 121.223 -0.919 0.000 2.325 116 L HA 0.534 5.289 4.340 0.692 0.000 0.278 116 L C -1.126 175.159 176.870 -0.976 0.000 1.023 116 L CA -0.780 53.468 54.840 -0.987 0.000 0.811 116 L CB 0.773 42.052 42.059 -1.300 0.000 1.249 116 L HN 0.417 nan 8.230 nan 0.000 0.431 117 Y N 2.112 122.125 120.300 -0.478 0.000 2.442 117 Y HA 0.632 5.596 4.550 0.690 0.000 0.344 117 Y C -0.259 175.428 175.900 -0.356 0.000 0.976 117 Y CA -0.677 57.073 58.100 -0.583 0.000 1.040 117 Y CB 2.195 39.856 38.460 -1.331 0.000 1.228 117 Y HN 0.412 nan 8.280 nan 0.000 0.451 118 M N 3.780 123.326 119.600 -0.089 0.000 2.151 118 M HA 0.497 5.393 4.480 0.692 0.000 0.290 118 M C -1.553 174.718 176.300 -0.049 0.000 0.965 118 M CA -0.737 54.548 55.300 -0.025 0.000 0.930 118 M CB 1.943 34.570 32.600 0.044 0.000 1.560 118 M HN 0.326 nan 8.290 nan 0.000 0.438 119 V N 4.984 124.877 119.914 -0.034 0.000 2.370 119 V HA 0.556 5.092 4.120 0.692 0.000 0.279 119 V C -0.204 175.873 176.094 -0.029 0.000 1.029 119 V CA -0.248 62.028 62.300 -0.039 0.000 0.870 119 V CB 1.417 33.222 31.823 -0.029 0.000 0.984 119 V HN 0.889 nan 8.190 nan 0.000 0.451 120 M N 3.238 122.875 119.600 0.062 0.000 2.690 120 M HA 0.483 5.378 4.480 0.692 0.000 0.302 120 M C -0.066 176.410 176.300 0.295 0.000 1.234 120 M CA -0.651 54.718 55.300 0.115 0.000 0.853 120 M CB 2.100 34.772 32.600 0.121 0.000 1.748 120 M HN 0.752 nan 8.290 nan 0.000 0.469 121 E N 1.050 121.421 120.200 0.285 0.000 2.384 121 E HA 0.018 4.784 4.350 0.692 0.000 0.266 121 E C -1.474 175.331 176.600 0.341 0.000 1.012 121 E CA -0.307 56.310 56.400 0.362 0.000 0.901 121 E CB 0.599 30.439 29.700 0.232 0.000 0.967 121 E HN 0.562 nan 8.360 nan 0.000 0.435 122 Y N 2.777 123.206 120.300 0.215 0.000 2.335 122 Y HA 0.362 5.336 4.550 0.707 0.000 0.331 122 Y C -0.658 175.356 175.900 0.191 0.000 1.094 122 Y CA -0.901 57.308 58.100 0.182 0.000 1.253 122 Y CB 0.941 39.492 38.460 0.151 0.000 1.203 122 Y HN 0.627 nan 8.280 nan 0.000 0.508 123 A N 9.555 132.219 122.820 -0.259 0.000 2.412 123 A HA 0.420 5.156 4.320 0.692 0.000 0.334 123 A C -2.104 175.247 177.584 -0.389 0.000 1.419 123 A CA -1.555 50.358 52.037 -0.206 0.000 0.930 123 A CB 0.223 19.256 19.000 0.055 0.000 1.149 123 A HN 0.692 nan 8.150 nan 0.000 0.515 124 P HA -0.046 nan 4.420 nan 0.000 0.229 124 P C 1.385 178.709 177.300 0.041 0.000 1.160 124 P CA 1.330 64.267 63.100 -0.273 0.000 0.777 124 P CB 0.173 31.830 31.700 -0.073 0.000 0.814 125 G N -0.460 108.342 108.800 0.003 0.000 2.679 125 G HA2 0.252 4.627 3.960 0.692 0.000 0.212 125 G HA3 0.252 4.627 3.960 0.692 0.000 0.212 125 G C 0.867 175.796 174.900 0.048 0.000 1.137 125 G CA 0.512 45.641 45.100 0.048 0.000 0.787 125 G HN 0.626 nan 8.290 nan 0.000 0.534 126 G N -0.373 108.248 108.800 -0.298 0.000 2.698 126 G HA2 -0.161 4.215 3.960 0.692 0.000 0.225 126 G HA3 -0.161 4.215 3.960 0.692 0.000 0.225 126 G C -0.481 174.314 174.900 -0.175 0.000 1.345 126 G CA -0.422 44.209 45.100 -0.781 0.000 0.871 126 G HN 0.451 nan 8.290 nan 0.000 0.540 127 E N -0.104 120.041 120.200 -0.092 0.000 2.283 127 E HA 0.373 5.139 4.350 0.692 0.000 0.278 127 E C 1.628 178.378 176.600 0.249 0.000 1.027 127 E CA -0.274 56.210 56.400 0.140 0.000 0.843 127 E CB 1.358 31.185 29.700 0.213 0.000 1.062 127 E HN 0.557 nan 8.360 nan 0.000 0.401 128 M N 3.379 123.101 119.600 0.203 0.000 2.106 128 M HA -0.224 4.672 4.480 0.692 0.000 0.259 128 M C 1.768 178.206 176.300 0.230 0.000 1.068 128 M CA 1.693 57.113 55.300 0.199 0.000 1.100 128 M CB -0.136 32.504 32.600 0.066 0.000 1.351 128 M HN 0.722 nan 8.290 nan 0.000 0.404 129 F N 0.714 120.710 119.950 0.076 0.000 2.063 129 F HA -0.307 4.631 4.527 0.686 0.000 0.298 129 F C 2.230 178.037 175.800 0.012 0.000 1.109 129 F CA 2.421 60.444 58.000 0.039 0.000 1.212 129 F CB -0.750 38.277 39.000 0.045 0.000 0.973 129 F HN 0.170 nan 8.300 nan 0.000 0.480 130 S N -0.439 115.276 115.700 0.026 0.000 2.359 130 S HA -0.247 4.638 4.470 0.692 0.000 0.224 130 S C 1.883 176.310 174.600 -0.288 0.000 1.035 130 S CA 1.547 59.635 58.200 -0.187 0.000 1.018 130 S CB -0.728 62.358 63.200 -0.190 0.000 0.876 130 S HN 0.574 nan 8.310 nan 0.000 0.448 131 H N -0.029 119.000 119.070 -0.069 0.000 2.403 131 H HA 0.101 5.075 4.556 0.696 0.000 0.298 131 H C 2.234 177.542 175.328 -0.033 0.000 1.059 131 H CA 1.009 57.023 56.048 -0.057 0.000 1.363 131 H CB -0.483 29.238 29.762 -0.068 0.000 1.410 131 H HN 0.225 nan 8.280 nan 0.000 0.528 132 L N 1.407 122.642 121.223 0.021 0.000 2.017 132 L HA -0.138 4.617 4.340 0.692 0.000 0.208 132 L C 2.443 179.105 176.870 -0.347 0.000 1.073 132 L CA 1.450 56.062 54.840 -0.379 0.000 0.745 132 L CB -0.304 41.441 42.059 -0.523 0.000 0.894 132 L HN -0.033 nan 8.230 nan 0.000 0.432 133 R N -0.380 119.883 120.500 -0.395 0.000 2.073 133 R HA -0.146 4.609 4.340 0.692 0.000 0.234 133 R C 2.400 178.564 176.300 -0.226 0.000 1.134 133 R CA 1.654 57.531 56.100 -0.371 0.000 0.952 133 R CB -0.823 29.137 30.300 -0.566 0.000 0.850 133 R HN 0.443 nan 8.270 nan 0.000 0.433 134 R N 0.690 121.076 120.500 -0.190 0.000 2.070 134 R HA -0.041 4.714 4.340 0.692 0.000 0.233 134 R C 2.331 178.589 176.300 -0.071 0.000 1.137 134 R CA 1.482 57.513 56.100 -0.114 0.000 0.945 134 R CB -0.291 29.948 30.300 -0.100 0.000 0.845 134 R HN 0.129 nan 8.270 nan 0.000 0.430 135 I N -0.403 120.140 120.570 -0.046 0.000 2.614 135 I HA -0.071 4.514 4.170 0.692 0.000 0.258 135 I C 1.792 177.888 176.117 -0.035 0.000 1.189 135 I CA 1.142 62.440 61.300 -0.003 0.000 1.462 135 I CB -0.050 38.001 38.000 0.085 0.000 1.092 135 I HN 0.697 nan 8.210 nan 0.000 0.442 136 G N 1.482 110.224 108.800 -0.097 0.000 2.956 136 G HA2 -0.267 4.108 3.960 0.692 0.000 0.210 136 G HA3 -0.267 4.108 3.960 0.692 0.000 0.210 136 G C 0.504 175.308 174.900 -0.160 0.000 1.316 136 G CA 0.145 45.181 45.100 -0.106 0.000 0.819 136 G HN 0.517 nan 8.290 nan 0.000 0.544 137 R N -1.177 119.236 120.500 -0.144 0.000 2.728 137 R HA 0.730 5.485 4.340 0.692 0.000 0.274 137 R C -1.027 175.262 176.300 -0.018 0.000 1.030 137 R CA -1.043 54.927 56.100 -0.217 0.000 0.876 137 R CB 0.370 30.595 30.300 -0.124 0.000 1.259 137 R HN 0.268 nan 8.270 nan 0.000 0.468 141 P HA -0.172 nan 4.420 nan 0.000 0.216 141 P C 1.149 178.372 177.300 -0.128 0.000 1.153 141 P CA 1.380 64.373 63.100 -0.179 0.000 0.848 141 P CB -0.051 31.547 31.700 -0.171 0.000 0.787 142 H N -0.478 118.469 119.070 -0.204 0.000 2.293 142 H HA -0.098 4.869 4.556 0.684 0.000 0.300 142 H C 1.901 177.063 175.328 -0.276 0.000 1.082 142 H CA 1.283 57.130 56.048 -0.336 0.000 1.308 142 H CB -0.213 29.354 29.762 -0.326 0.000 1.375 142 H HN -0.010 nan 8.280 nan 0.000 0.495 143 A N 1.072 123.980 122.820 0.147 0.000 1.933 143 A HA -0.194 4.541 4.320 0.692 0.000 0.218 143 A C 2.374 180.134 177.584 0.293 0.000 1.175 143 A CA 1.575 53.786 52.037 0.289 0.000 0.628 143 A CB -0.633 18.564 19.000 0.328 0.000 0.814 143 A HN 0.508 nan 8.150 nan 0.000 0.444 144 R N -1.665 118.897 120.500 0.104 0.000 2.092 144 R HA -0.132 4.623 4.340 0.692 0.000 0.231 144 R C 1.962 178.247 176.300 -0.025 0.000 1.119 144 R CA 1.658 57.647 56.100 -0.185 0.000 0.970 144 R CB -0.465 29.285 30.300 -0.917 0.000 0.864 144 R HN 0.471 nan 8.270 nan 0.000 0.440 145 F N 0.764 120.564 119.950 -0.249 0.000 2.095 145 F HA -0.264 4.702 4.527 0.732 0.000 0.298 145 F C 1.454 177.146 175.800 -0.181 0.000 1.104 145 F CA 1.596 59.409 58.000 -0.312 0.000 1.232 145 F CB -0.431 38.267 39.000 -0.504 0.000 0.987 145 F HN 0.012 nan 8.300 nan 0.000 0.475 146 Y N 0.320 120.575 120.300 -0.075 0.000 2.263 146 Y HA 0.025 4.984 4.550 0.682 0.000 0.292 146 Y C 2.631 178.487 175.900 -0.074 0.000 1.130 146 Y CA 0.585 58.589 58.100 -0.159 0.000 1.179 146 Y CB -1.653 36.842 38.460 0.059 0.000 0.998 146 Y HN 0.165 nan 8.280 nan 0.000 0.532 147 A N 0.194 123.182 122.820 0.280 0.000 1.933 147 A HA -0.096 4.639 4.320 0.692 0.000 0.218 147 A C 2.517 180.312 177.584 0.352 0.000 1.175 147 A CA 1.793 54.056 52.037 0.376 0.000 0.628 147 A CB -1.172 18.200 19.000 0.620 0.000 0.814 147 A HN 0.373 nan 8.150 nan 0.000 0.444 148 A N -0.488 122.498 122.820 0.277 0.000 1.908 148 A HA -0.259 4.476 4.320 0.692 0.000 0.218 148 A C 2.112 179.791 177.584 0.158 0.000 1.181 148 A CA 1.798 53.940 52.037 0.175 0.000 0.627 148 A CB -0.601 18.263 19.000 -0.226 0.000 0.818 148 A HN 0.678 nan 8.150 nan 0.000 0.445 149 Q N -0.813 118.897 119.800 -0.150 0.000 2.167 149 Q HA -0.078 4.678 4.340 0.692 0.000 0.202 149 Q C 1.917 177.878 176.000 -0.066 0.000 0.970 149 Q CA 1.065 56.645 55.803 -0.370 0.000 0.855 149 Q CB -0.211 27.982 28.738 -0.908 0.000 0.911 149 Q HN 0.603 nan 8.270 nan 0.000 0.438 150 I N 0.072 120.595 120.570 -0.079 0.000 2.252 150 I HA -0.181 4.405 4.170 0.692 0.000 0.245 150 I C 2.271 178.263 176.117 -0.208 0.000 1.102 150 I CA 0.960 62.114 61.300 -0.243 0.000 1.385 150 I CB -1.066 36.755 38.000 -0.298 0.000 1.064 150 I HN 0.045 nan 8.210 nan 0.000 0.414 151 V N 1.191 121.168 119.914 0.106 0.000 2.343 151 V HA -0.253 4.282 4.120 0.692 0.000 0.247 151 V C 2.611 178.853 176.094 0.247 0.000 1.051 151 V CA 1.551 64.023 62.300 0.287 0.000 1.036 151 V CB -0.516 31.430 31.823 0.205 0.000 0.654 151 V HN 0.323 nan 8.190 nan 0.000 0.451 152 L N -0.591 120.793 121.223 0.268 0.000 2.093 152 L HA -0.135 4.621 4.340 0.692 0.000 0.208 152 L C 2.599 179.642 176.870 0.288 0.000 1.085 152 L CA 1.762 56.815 54.840 0.354 0.000 0.755 152 L CB -0.992 41.452 42.059 0.641 0.000 0.904 152 L HN 0.346 nan 8.230 nan 0.000 0.435 153 T N -0.239 114.493 114.554 0.296 0.000 2.777 153 T HA -0.121 4.644 4.350 0.692 0.000 0.266 153 T C 1.706 176.433 174.700 0.046 0.000 1.040 153 T CA 1.179 63.342 62.100 0.106 0.000 1.141 153 T CB -0.208 68.786 68.868 0.211 0.000 0.868 153 T HN 0.057 nan 8.240 nan 0.000 0.444 154 F N 1.559 121.382 119.950 -0.211 0.000 2.146 154 F HA 0.064 5.018 4.527 0.713 0.000 0.298 154 F C 2.476 177.986 175.800 -0.484 0.000 1.096 154 F CA 0.302 57.943 58.000 -0.599 0.000 1.275 154 F CB -1.070 37.329 39.000 -1.002 0.000 1.008 154 F HN 0.286 nan 8.300 nan 0.000 0.480 155 E N -0.533 119.738 120.200 0.119 0.000 2.070 155 E HA -0.319 4.446 4.350 0.692 0.000 0.197 155 E C 2.306 178.918 176.600 0.020 0.000 1.004 155 E CA 1.657 58.138 56.400 0.134 0.000 0.805 155 E CB -0.534 29.243 29.700 0.129 0.000 0.744 155 E HN 0.433 nan 8.360 nan 0.000 0.451 156 Y N 0.987 121.157 120.300 -0.217 0.000 2.114 156 Y HA -0.212 4.769 4.550 0.719 0.000 0.284 156 Y C 1.988 177.734 175.900 -0.256 0.000 1.143 156 Y CA 1.911 59.814 58.100 -0.328 0.000 1.135 156 Y CB -0.347 37.562 38.460 -0.918 0.000 0.980 156 Y HN 0.027 nan 8.280 nan 0.000 0.499 157 L N -0.722 120.361 121.223 -0.234 0.000 2.017 157 L HA -0.264 4.491 4.340 0.692 0.000 0.208 157 L C 2.511 179.263 176.870 -0.196 0.000 1.073 157 L CA 1.471 56.161 54.840 -0.250 0.000 0.745 157 L CB -0.826 41.220 42.059 -0.021 0.000 0.894 157 L HN 0.311 nan 8.230 nan 0.000 0.432 158 H N -0.506 118.453 119.070 -0.185 0.000 2.421 158 H HA -0.101 4.877 4.556 0.703 0.000 0.298 158 H C 2.601 177.821 175.328 -0.180 0.000 1.087 158 H CA 1.324 57.276 56.048 -0.160 0.000 1.330 158 H CB -0.512 29.223 29.762 -0.045 0.000 1.388 158 H HN 0.396 nan 8.280 nan 0.000 0.526 159 S N 0.382 116.034 115.700 -0.080 0.000 2.442 159 S HA -0.063 4.823 4.470 0.692 0.000 0.236 159 S C 1.764 176.206 174.600 -0.264 0.000 1.007 159 S CA 0.702 58.815 58.200 -0.145 0.000 0.965 159 S CB -0.508 62.606 63.200 -0.144 0.000 0.773 159 S HN 0.351 nan 8.310 nan 0.000 0.504 160 L N 1.185 122.153 121.223 -0.425 0.000 2.628 160 L HA 0.240 4.995 4.340 0.692 0.000 0.229 160 L C -0.142 176.450 176.870 -0.462 0.000 1.137 160 L CA 0.017 54.497 54.840 -0.601 0.000 0.909 160 L CB -0.553 40.829 42.059 -1.129 0.000 1.137 160 L HN 0.159 nan 8.230 nan 0.000 0.470 161 D N 0.220 120.449 120.400 -0.285 0.000 3.041 161 D HA -0.166 4.889 4.640 0.692 0.000 0.220 161 D C -0.050 176.126 176.300 -0.207 0.000 1.157 161 D CA 0.766 54.635 54.000 -0.219 0.000 0.876 161 D CB -1.400 39.277 40.800 -0.204 0.000 1.107 161 D HN 0.304 nan 8.370 nan 0.000 0.422 162 L N 0.847 121.954 121.223 -0.193 0.000 2.289 162 L HA 0.502 5.257 4.340 0.692 0.000 0.285 162 L C 0.931 177.793 176.870 -0.012 0.000 1.049 162 L CA -0.659 54.126 54.840 -0.092 0.000 0.804 162 L CB 1.319 43.334 42.059 -0.074 0.000 1.195 162 L HN -0.110 nan 8.230 nan 0.000 0.428 163 I N 1.628 122.184 120.570 -0.024 0.000 2.412 163 I HA 0.134 4.720 4.170 0.692 0.000 0.296 163 I C 0.111 176.236 176.117 0.012 0.000 0.987 163 I CA -0.576 60.694 61.300 -0.050 0.000 1.180 163 I CB 1.659 39.607 38.000 -0.087 0.000 1.340 163 I HN 0.611 nan 8.210 nan 0.000 0.455 164 Y N 5.721 125.901 120.300 -0.199 0.000 2.230 164 Y HA 0.102 5.088 4.550 0.728 0.000 0.294 164 Y C 1.416 177.235 175.900 -0.135 0.000 1.120 164 Y CA 0.815 58.783 58.100 -0.221 0.000 1.129 164 Y CB 0.259 38.541 38.460 -0.297 0.000 1.040 164 Y HN 0.569 nan 8.280 nan 0.000 0.519 165 R N -0.031 120.277 120.500 -0.320 0.000 3.963 165 R HA -0.215 4.540 4.340 0.692 0.000 0.394 165 R C -0.775 175.306 176.300 -0.365 0.000 1.131 165 R CA 1.063 56.995 56.100 -0.281 0.000 1.059 165 R CB -2.148 28.050 30.300 -0.169 0.000 1.614 165 R HN 0.411 nan 8.270 nan 0.000 0.546 166 D N 0.125 120.161 120.400 -0.605 0.000 3.118 166 D HA 0.133 5.188 4.640 0.692 0.000 0.352 166 D C -0.992 175.257 176.300 -0.086 0.000 1.498 166 D CA -0.428 53.372 54.000 -0.334 0.000 0.759 166 D CB 0.354 41.010 40.800 -0.239 0.000 1.251 166 D HN 0.048 nan 8.370 nan 0.000 0.504 167 L N 2.276 123.614 121.223 0.191 0.000 2.462 167 L HA 0.295 5.051 4.340 0.692 0.000 0.272 167 L C -0.027 176.706 176.870 -0.227 0.000 1.166 167 L CA 0.964 55.978 54.840 0.291 0.000 0.880 167 L CB -0.168 42.162 42.059 0.453 0.000 1.142 167 L HN 0.225 nan 8.230 nan 0.000 0.473 168 K N 2.833 123.097 120.400 -0.227 0.000 2.642 168 K HA 0.401 5.136 4.320 0.692 0.000 0.290 168 K C -2.832 173.719 176.600 -0.082 0.000 1.006 168 K CA -1.446 54.552 56.287 -0.482 0.000 0.869 168 K CB 0.611 32.760 32.500 -0.585 0.000 1.499 168 K HN 0.022 nan 8.250 nan 0.000 0.403 169 P HA -0.173 nan 4.420 nan 0.000 0.217 169 P C 0.388 177.794 177.300 0.176 0.000 1.148 169 P CA 1.424 64.612 63.100 0.146 0.000 0.828 169 P CB 0.153 31.993 31.700 0.233 0.000 0.783 170 E N -0.958 119.310 120.200 0.113 0.000 2.209 170 E HA -0.142 4.624 4.350 0.692 0.000 0.196 170 E C 1.005 177.646 176.600 0.069 0.000 0.993 170 E CA 0.966 57.379 56.400 0.021 0.000 0.819 170 E CB -0.605 29.014 29.700 -0.135 0.000 0.745 170 E HN 0.265 nan 8.360 nan 0.000 0.477 171 N N -0.283 118.468 118.700 0.084 0.000 2.214 171 N HA 0.149 5.305 4.740 0.692 0.000 0.214 171 N C -0.808 174.790 175.510 0.147 0.000 1.132 171 N CA 0.133 53.263 53.050 0.135 0.000 0.856 171 N CB 0.652 39.247 38.487 0.180 0.000 1.020 171 N HN 0.080 nan 8.380 nan 0.000 0.509 172 L N 1.043 122.336 121.223 0.117 0.000 2.343 172 L HA 0.481 5.236 4.340 0.692 0.000 0.278 172 L C -0.389 176.536 176.870 0.092 0.000 0.996 172 L CA -0.456 54.434 54.840 0.083 0.000 0.831 172 L CB 1.461 43.531 42.059 0.019 0.000 1.232 172 L HN -0.193 nan 8.230 nan 0.000 0.413 173 M N 4.063 123.732 119.600 0.115 0.000 2.367 173 M HA 0.500 5.395 4.480 0.692 0.000 0.339 173 M C -0.322 176.027 176.300 0.081 0.000 1.177 173 M CA -0.722 54.656 55.300 0.129 0.000 1.068 173 M CB 2.096 34.809 32.600 0.190 0.000 1.602 173 M HN 0.261 nan 8.290 nan 0.000 0.457 174 I N 2.258 122.870 120.570 0.070 0.000 2.359 174 I HA 0.230 4.815 4.170 0.692 0.000 0.294 174 I C 0.166 176.326 176.117 0.072 0.000 0.987 174 I CA -0.862 60.478 61.300 0.066 0.000 1.225 174 I CB 0.698 38.728 38.000 0.050 0.000 1.366 174 I HN 0.594 nan 8.210 nan 0.000 0.466 175 D N 4.332 124.794 120.400 0.103 0.000 2.466 175 D HA 0.102 5.157 4.640 0.692 0.000 0.262 175 D C 0.721 177.052 176.300 0.052 0.000 1.177 175 D CA -0.458 53.587 54.000 0.074 0.000 1.035 175 D CB 0.651 41.513 40.800 0.103 0.000 1.105 175 D HN 0.413 nan 8.370 nan 0.000 0.551 176 Q N -1.276 118.543 119.800 0.032 0.000 2.181 176 Q HA -0.196 4.559 4.340 0.692 0.000 0.205 176 Q C 1.495 177.492 176.000 -0.006 0.000 0.980 176 Q CA 1.799 57.611 55.803 0.014 0.000 0.862 176 Q CB -0.063 28.684 28.738 0.015 0.000 0.905 176 Q HN 0.460 nan 8.270 nan 0.000 0.429 177 Q N -1.612 118.218 119.800 0.049 0.000 2.403 177 Q HA 0.263 5.019 4.340 0.692 0.000 0.203 177 Q C 0.751 176.856 176.000 0.175 0.000 0.932 177 Q CA 0.700 56.559 55.803 0.094 0.000 0.945 177 Q CB 0.720 29.536 28.738 0.129 0.000 1.045 177 Q HN 0.474 nan 8.270 nan 0.000 0.511 178 G N -1.078 107.801 108.800 0.131 0.000 2.157 178 G HA2 -0.308 4.068 3.960 0.692 0.000 0.248 178 G HA3 -0.308 4.068 3.960 0.692 0.000 0.248 178 G C -0.356 174.731 174.900 0.312 0.000 0.979 178 G CA -0.210 44.962 45.100 0.119 0.000 0.650 178 G HN 0.284 nan 8.290 nan 0.000 0.529 179 Y N -0.029 120.420 120.300 0.248 0.000 2.354 179 Y HA 0.647 5.563 4.550 0.610 0.000 0.322 179 Y C 1.179 177.164 175.900 0.142 0.000 1.253 179 Y CA -1.205 57.035 58.100 0.233 0.000 1.272 179 Y CB 0.624 39.207 38.460 0.204 0.000 1.255 179 Y HN 0.025 nan 8.280 nan 0.000 0.500 180 I N 2.781 123.454 120.570 0.172 0.000 2.581 180 I HA 0.130 4.716 4.170 0.692 0.000 0.288 180 I C -0.237 176.008 176.117 0.213 0.000 1.047 180 I CA -0.770 60.581 61.300 0.085 0.000 1.374 180 I CB 0.713 38.678 38.000 -0.058 0.000 1.423 180 I HN 0.399 nan 8.210 nan 0.000 0.549 181 K N 5.250 125.752 120.400 0.171 0.000 2.413 181 K HA 0.410 5.146 4.320 0.692 0.000 0.257 181 K C -0.992 175.718 176.600 0.184 0.000 0.946 181 K CA -0.731 55.678 56.287 0.204 0.000 0.823 181 K CB 2.239 34.850 32.500 0.185 0.000 1.109 181 K HN 0.220 nan 8.250 nan 0.000 0.427 182 V N 2.733 122.770 119.914 0.204 0.000 2.508 182 V HA 0.164 4.700 4.120 0.692 0.000 0.281 182 V C 0.863 177.164 176.094 0.344 0.000 1.041 182 V CA 0.118 62.522 62.300 0.174 0.000 1.016 182 V CB 1.144 32.985 31.823 0.029 0.000 0.984 182 V HN 0.764 nan 8.190 nan 0.000 0.478 183 T N 2.157 116.913 114.554 0.336 0.000 2.762 183 T HA 0.351 5.117 4.350 0.692 0.000 0.272 183 T C -0.766 174.219 174.700 0.475 0.000 0.982 183 T CA -0.345 62.008 62.100 0.422 0.000 1.013 183 T CB 0.905 69.942 68.868 0.282 0.000 1.309 183 T HN 0.873 nan 8.240 nan 0.000 0.572 184 D N 0.913 121.564 120.400 0.417 0.000 3.357 184 D HA -0.137 4.918 4.640 0.692 0.000 0.238 184 D C -0.742 175.757 176.300 0.332 0.000 1.126 184 D CA 0.375 54.556 54.000 0.301 0.000 0.984 184 D CB -0.855 40.049 40.800 0.174 0.000 0.925 184 D HN 0.368 nan 8.370 nan 0.000 0.414 185 F N 0.183 120.248 119.950 0.191 0.000 2.660 185 F HA 0.247 5.171 4.527 0.661 0.000 0.297 185 F C 2.270 178.101 175.800 0.051 0.000 1.132 185 F CA 0.129 58.250 58.000 0.201 0.000 1.372 185 F CB 0.475 39.624 39.000 0.248 0.000 1.003 185 F HN 0.334 nan 8.300 nan 0.000 0.524 186 G N -0.269 108.550 108.800 0.032 0.000 2.485 186 G HA2 -0.279 4.096 3.960 0.692 0.000 0.221 186 G HA3 -0.279 4.096 3.960 0.692 0.000 0.221 186 G C 1.142 175.772 174.900 -0.449 0.000 1.115 186 G CA 0.879 45.856 45.100 -0.206 0.000 0.751 186 G HN 0.337 nan 8.290 nan 0.000 0.567 187 F N 0.929 120.818 119.950 -0.101 0.000 2.661 187 F HA 0.597 5.537 4.527 0.689 0.000 0.306 187 F C 1.382 177.059 175.800 -0.205 0.000 1.094 187 F CA -1.089 56.739 58.000 -0.287 0.000 1.254 187 F CB 0.149 38.969 39.000 -0.301 0.000 1.040 187 F HN 0.156 nan 8.300 nan 0.000 0.562 188 A N 1.350 124.206 122.820 0.061 0.000 2.425 188 A HA 0.492 5.228 4.320 0.692 0.000 0.249 188 A C 0.158 177.851 177.584 0.182 0.000 1.084 188 A CA -0.101 52.020 52.037 0.140 0.000 0.781 188 A CB 0.373 19.597 19.000 0.372 0.000 1.019 188 A HN 0.291 nan 8.150 nan 0.000 0.490 189 K N 1.082 121.571 120.400 0.147 0.000 2.501 189 K HA 0.411 5.147 4.320 0.692 0.000 0.252 189 K C -0.753 175.902 176.600 0.091 0.000 0.934 189 K CA -0.621 55.757 56.287 0.151 0.000 0.797 189 K CB 1.577 34.141 32.500 0.107 0.000 1.270 189 K HN 0.738 nan 8.250 nan 0.000 0.431 190 R N 3.427 123.993 120.500 0.110 0.000 2.235 190 R HA 0.284 5.039 4.340 0.692 0.000 0.338 190 R C -1.014 175.275 176.300 -0.018 0.000 1.087 190 R CA -0.424 55.647 56.100 -0.047 0.000 0.948 190 R CB 0.347 30.472 30.300 -0.291 0.000 1.099 190 R HN 0.380 nan 8.270 nan 0.000 0.483 191 V N 0.926 120.797 119.914 -0.071 0.000 2.638 191 V HA 0.507 5.042 4.120 0.692 0.000 0.306 191 V C -0.795 175.233 176.094 -0.110 0.000 1.052 191 V CA -1.141 61.113 62.300 -0.076 0.000 0.885 191 V CB 1.908 33.663 31.823 -0.115 0.000 0.999 191 V HN 0.593 nan 8.190 nan 0.000 0.424 192 K N 3.743 124.093 120.400 -0.084 0.000 2.263 192 K HA 0.751 5.487 4.320 0.692 0.000 0.272 192 K C 0.606 177.150 176.600 -0.093 0.000 1.033 192 K CA 0.443 56.678 56.287 -0.087 0.000 0.884 192 K CB 1.290 33.755 32.500 -0.058 0.000 1.107 192 K HN 1.534 nan 8.250 nan 0.000 0.460 193 G N 2.516 111.241 108.800 -0.124 0.000 2.445 193 G HA2 -0.205 4.170 3.960 0.692 0.000 0.212 193 G HA3 -0.205 4.170 3.960 0.692 0.000 0.212 193 G C -0.953 173.790 174.900 -0.262 0.000 1.217 193 G CA -0.902 44.109 45.100 -0.149 0.000 1.002 193 G HN 0.543 nan 8.290 nan 0.000 0.574 194 R N -0.350 119.930 120.500 -0.366 0.000 2.532 194 R HA 0.726 5.481 4.340 0.692 0.000 0.272 194 R C -0.135 175.536 176.300 -1.049 0.000 1.032 194 R CA 0.155 55.835 56.100 -0.700 0.000 1.089 194 R CB 1.609 31.440 30.300 -0.782 0.000 1.098 194 R HN 0.668 nan 8.270 nan 0.000 0.526 195 T N 0.193 113.951 114.554 -1.328 0.000 2.864 195 T HA 0.531 5.297 4.350 0.692 0.000 0.299 195 T C -1.398 172.466 174.700 -1.394 0.000 1.166 195 T CA -0.619 60.764 62.100 -1.194 0.000 1.007 195 T CB 0.866 69.374 68.868 -0.598 0.000 1.219 195 T HN 0.433 nan 8.240 nan 0.000 0.506 199 C N 1.245 120.423 119.300 -0.203 0.000 3.318 199 C HA 1.087 5.963 4.460 0.692 0.000 0.322 199 C C 0.517 175.198 174.990 -0.515 0.000 1.398 199 C CA -0.031 58.697 59.018 -0.483 0.000 1.339 199 C CB 1.187 28.468 27.740 -0.765 0.000 1.668 199 C HN 2.352 nan 8.230 nan 0.000 0.462 200 G N 0.654 109.048 108.800 -0.677 0.000 2.318 200 G HA2 0.414 4.789 3.960 0.692 0.000 0.367 200 G HA3 0.414 4.789 3.960 0.692 0.000 0.367 200 G C -0.894 173.910 174.900 -0.160 0.000 1.260 200 G CA -0.086 44.792 45.100 -0.369 0.000 1.055 200 G HN 1.390 nan 8.290 nan 0.000 0.484 201 T N 2.345 116.898 114.554 -0.001 0.000 2.807 201 T HA 0.607 5.373 4.350 0.692 0.000 0.279 201 T C -1.477 173.354 174.700 0.219 0.000 0.993 201 T CA -0.663 61.503 62.100 0.110 0.000 0.970 201 T CB 2.396 71.335 68.868 0.119 0.000 0.950 201 T HN 0.280 nan 8.240 nan 0.000 0.441 202 P HA -0.141 nan 4.420 nan 0.000 0.216 202 P C 1.173 178.663 177.300 0.318 0.000 1.157 202 P CA 1.163 64.464 63.100 0.335 0.000 0.880 202 P CB 0.256 32.063 31.700 0.178 0.000 0.791 203 E N -2.388 117.988 120.200 0.293 0.000 2.267 203 E HA -0.170 4.595 4.350 0.692 0.000 0.197 203 E C 1.211 177.908 176.600 0.161 0.000 0.998 203 E CA 1.095 57.640 56.400 0.242 0.000 0.830 203 E CB -0.628 29.204 29.700 0.221 0.000 0.751 203 E HN 0.461 nan 8.360 nan 0.000 0.491 204 Y N -0.624 119.832 120.300 0.259 0.000 2.467 204 Y HA 0.244 5.212 4.550 0.697 0.000 0.250 204 Y C 0.184 176.251 175.900 0.278 0.000 1.155 204 Y CA -0.318 57.958 58.100 0.293 0.000 1.249 204 Y CB 0.456 39.043 38.460 0.212 0.000 1.146 204 Y HN -0.122 nan 8.280 nan 0.000 0.524 205 L N 0.879 122.239 121.223 0.229 0.000 2.410 205 L HA 0.332 5.087 4.340 0.692 0.000 0.273 205 L C 0.760 177.435 176.870 -0.325 0.000 1.152 205 L CA -0.692 54.117 54.840 -0.051 0.000 0.855 205 L CB 0.465 42.434 42.059 -0.149 0.000 1.129 205 L HN 0.077 nan 8.230 nan 0.000 0.463 206 A N 5.352 127.801 122.820 -0.618 0.000 2.406 206 A HA 0.282 5.018 4.320 0.692 0.000 0.243 206 A C -1.524 175.527 177.584 -0.888 0.000 1.082 206 A CA -1.025 50.284 52.037 -1.212 0.000 0.786 206 A CB -0.043 18.486 19.000 -0.784 0.000 1.029 206 A HN 0.618 nan 8.150 nan 0.000 0.495 207 P HA -0.184 nan 4.420 nan 0.000 0.216 207 P C 0.923 177.985 177.300 -0.397 0.000 1.153 207 P CA 1.776 64.531 63.100 -0.575 0.000 0.858 207 P CB 0.066 31.466 31.700 -0.499 0.000 0.789 208 E N -0.479 119.505 120.200 -0.360 0.000 2.086 208 E HA -0.218 4.548 4.350 0.692 0.000 0.205 208 E C 1.978 178.436 176.600 -0.237 0.000 1.027 208 E CA 1.390 57.652 56.400 -0.230 0.000 0.830 208 E CB -1.073 28.520 29.700 -0.179 0.000 0.751 208 E HN 0.289 nan 8.360 nan 0.000 0.456 209 I N 0.149 120.474 120.570 -0.407 0.000 2.202 209 I HA -0.228 4.357 4.170 0.692 0.000 0.242 209 I C 2.237 178.165 176.117 -0.316 0.000 1.091 209 I CA 0.963 62.009 61.300 -0.424 0.000 1.368 209 I CB -0.286 37.342 38.000 -0.620 0.000 1.058 209 I HN 0.066 nan 8.210 nan 0.000 0.410 210 I N 0.591 120.927 120.570 -0.389 0.000 2.264 210 I HA -0.273 4.312 4.170 0.692 0.000 0.248 210 I C 1.811 177.772 176.117 -0.259 0.000 1.111 210 I CA 1.495 62.545 61.300 -0.416 0.000 1.382 210 I CB -0.194 37.533 38.000 -0.455 0.000 1.060 210 I HN 0.196 nan 8.210 nan 0.000 0.418 211 L N -0.138 120.968 121.223 -0.196 0.000 2.653 211 L HA 0.168 4.923 4.340 0.692 0.000 0.232 211 L C 0.781 177.617 176.870 -0.057 0.000 1.169 211 L CA -0.110 54.661 54.840 -0.117 0.000 0.951 211 L CB -0.204 41.791 42.059 -0.107 0.000 1.181 211 L HN 0.114 nan 8.230 nan 0.000 0.460 212 S N 0.100 115.775 115.700 -0.043 0.000 3.581 212 S HA -0.186 4.700 4.470 0.692 0.000 0.354 212 S C 0.431 175.099 174.600 0.113 0.000 1.059 212 S CA 0.933 59.159 58.200 0.044 0.000 1.060 212 S CB -1.165 62.052 63.200 0.027 0.000 0.908 212 S HN 0.482 nan 8.310 nan 0.000 0.475 213 K N 0.845 121.304 120.400 0.098 0.000 2.098 213 K HA 0.496 5.231 4.320 0.692 0.000 0.257 213 K C 1.065 177.774 176.600 0.181 0.000 0.999 213 K CA -0.000 56.364 56.287 0.130 0.000 0.924 213 K CB 0.587 33.116 32.500 0.049 0.000 1.028 213 K HN 0.274 nan 8.250 nan 0.000 0.466 214 G N 1.284 110.152 108.800 0.113 0.000 2.432 214 G HA2 0.219 4.594 3.960 0.692 0.000 0.239 214 G HA3 0.219 4.594 3.960 0.692 0.000 0.239 214 G C -0.825 173.921 174.900 -0.257 0.000 1.291 214 G CA 0.082 44.913 45.100 -0.447 0.000 0.863 214 G HN 0.610 nan 8.290 nan 0.000 0.560 215 Y N 0.150 120.193 120.300 -0.428 0.000 2.715 215 Y HA 0.761 5.726 4.550 0.691 0.000 0.331 215 Y C -0.316 175.407 175.900 -0.296 0.000 1.197 215 Y CA -1.528 56.403 58.100 -0.282 0.000 1.079 215 Y CB 1.403 39.728 38.460 -0.226 0.000 1.298 215 Y HN 0.659 nan 8.280 nan 0.000 0.477 216 N N -0.922 117.777 118.700 -0.001 0.000 3.387 216 N HA 0.215 5.370 4.740 0.692 0.000 0.322 216 N C -0.117 175.358 175.510 -0.058 0.000 1.588 216 N CA -0.655 52.328 53.050 -0.111 0.000 0.778 216 N CB 0.556 38.965 38.487 -0.130 0.000 1.883 216 N HN 0.736 nan 8.380 nan 0.000 0.628 217 K N -1.339 118.938 120.400 -0.206 0.000 2.286 217 K HA -0.023 4.713 4.320 0.692 0.000 0.203 217 K C 1.544 178.029 176.600 -0.192 0.000 1.045 217 K CA 1.576 57.619 56.287 -0.407 0.000 0.935 217 K CB -0.611 31.338 32.500 -0.918 0.000 0.737 217 K HN 0.470 nan 8.250 nan 0.000 0.460 218 A N 1.961 124.798 122.820 0.028 0.000 2.032 218 A HA -0.160 4.576 4.320 0.692 0.000 0.221 218 A C 2.457 180.170 177.584 0.215 0.000 1.165 218 A CA 1.835 54.009 52.037 0.229 0.000 0.645 218 A CB -0.965 18.149 19.000 0.190 0.000 0.807 218 A HN 0.372 nan 8.150 nan 0.000 0.453 219 V N -2.234 117.722 119.914 0.070 0.000 2.626 219 V HA -0.197 4.339 4.120 0.692 0.000 0.252 219 V C 1.700 177.853 176.094 0.099 0.000 1.067 219 V CA 2.409 64.729 62.300 0.033 0.000 1.081 219 V CB -0.761 30.956 31.823 -0.177 0.000 0.686 219 V HN 0.384 nan 8.190 nan 0.000 0.468 220 D N 0.007 120.372 120.400 -0.058 0.000 2.144 220 D HA -0.123 4.933 4.640 0.692 0.000 0.200 220 D C 1.798 178.148 176.300 0.084 0.000 0.978 220 D CA 1.855 55.733 54.000 -0.205 0.000 0.833 220 D CB -0.313 39.983 40.800 -0.841 0.000 0.961 220 D HN 0.746 nan 8.370 nan 0.000 0.470 221 W N 0.364 121.881 121.300 0.362 0.000 2.436 221 W HA -0.046 5.029 4.660 0.691 0.000 0.284 221 W C 2.363 179.105 176.519 0.371 0.000 1.225 221 W CA -0.351 57.233 57.345 0.399 0.000 1.271 221 W CB -0.423 29.236 29.460 0.333 0.000 1.114 221 W HN 0.053 nan 8.180 nan 0.000 0.559 222 W N 1.616 123.146 121.300 0.383 0.000 2.335 222 W HA -0.276 4.798 4.660 0.691 0.000 0.311 222 W C 2.046 178.731 176.519 0.277 0.000 1.213 222 W CA 2.654 60.160 57.345 0.269 0.000 1.274 222 W CB -0.936 28.622 29.460 0.163 0.000 1.148 222 W HN -0.081 nan 8.180 nan 0.000 0.498 223 A N 0.886 124.053 122.820 0.579 0.000 1.972 223 A HA -0.220 4.516 4.320 0.692 0.000 0.219 223 A C 1.984 179.857 177.584 0.481 0.000 1.169 223 A CA 1.753 54.127 52.037 0.562 0.000 0.635 223 A CB -1.159 18.163 19.000 0.538 0.000 0.810 223 A HN 0.357 nan 8.150 nan 0.000 0.446 224 L N 0.139 121.644 121.223 0.470 0.000 2.079 224 L HA -0.072 4.683 4.340 0.692 0.000 0.210 224 L C 2.352 179.380 176.870 0.264 0.000 1.081 224 L CA 2.275 57.358 54.840 0.404 0.000 0.752 224 L CB -0.939 41.448 42.059 0.547 0.000 0.896 224 L HN 0.298 nan 8.230 nan 0.000 0.433 225 G N -1.297 107.593 108.800 0.150 0.000 2.418 225 G HA2 -0.177 4.198 3.960 0.692 0.000 0.217 225 G HA3 -0.177 4.198 3.960 0.692 0.000 0.217 225 G C 1.496 176.360 174.900 -0.059 0.000 1.158 225 G CA 1.008 46.093 45.100 -0.026 0.000 0.771 225 G HN 0.333 nan 8.290 nan 0.000 0.545 226 V N 0.803 120.647 119.914 -0.117 0.000 2.295 226 V HA -0.149 4.386 4.120 0.692 0.000 0.246 226 V C 2.673 178.795 176.094 0.047 0.000 1.049 226 V CA 1.657 63.841 62.300 -0.193 0.000 1.024 226 V CB -0.629 30.909 31.823 -0.474 0.000 0.648 226 V HN 0.340 nan 8.190 nan 0.000 0.447 227 L N -0.035 121.385 121.223 0.327 0.000 1.989 227 L HA -0.183 4.573 4.340 0.692 0.000 0.211 227 L C 2.245 179.253 176.870 0.230 0.000 1.071 227 L CA 2.020 57.100 54.840 0.400 0.000 0.749 227 L CB -0.491 41.795 42.059 0.378 0.000 0.890 227 L HN 0.201 nan 8.230 nan 0.000 0.431 228 I N -1.736 118.934 120.570 0.166 0.000 2.163 228 I HA -0.366 4.220 4.170 0.692 0.000 0.243 228 I C 2.414 178.524 176.117 -0.012 0.000 1.085 228 I CA 1.783 63.117 61.300 0.055 0.000 1.347 228 I CB -0.516 37.440 38.000 -0.074 0.000 1.044 228 I HN 0.386 nan 8.210 nan 0.000 0.408 229 Y N 1.647 121.891 120.300 -0.094 0.000 2.097 229 Y HA -0.333 4.631 4.550 0.690 0.000 0.282 229 Y C 2.613 178.516 175.900 0.003 0.000 1.152 229 Y CA 2.252 60.344 58.100 -0.013 0.000 1.136 229 Y CB -0.396 38.062 38.460 -0.004 0.000 0.975 229 Y HN 0.193 nan 8.280 nan 0.000 0.498 230 E N -0.409 119.957 120.200 0.277 0.000 2.077 230 E HA -0.228 4.538 4.350 0.692 0.000 0.193 230 E C 2.210 178.790 176.600 -0.034 0.000 0.989 230 E CA 1.507 57.990 56.400 0.137 0.000 0.800 230 E CB -0.218 29.584 29.700 0.169 0.000 0.746 230 E HN 0.552 nan 8.360 nan 0.000 0.452 231 M N 0.173 119.763 119.600 -0.016 0.000 2.080 231 M HA -0.192 4.703 4.480 0.692 0.000 0.260 231 M C 2.420 178.643 176.300 -0.128 0.000 1.068 231 M CA 1.818 57.043 55.300 -0.125 0.000 1.109 231 M CB -0.207 32.480 32.600 0.145 0.000 1.342 231 M HN 0.234 nan 8.290 nan 0.000 0.405 232 A N -0.551 122.223 122.820 -0.076 0.000 1.975 232 A HA 0.234 4.969 4.320 0.692 0.000 0.215 232 A C 2.226 179.904 177.584 0.156 0.000 1.170 232 A CA 1.309 53.308 52.037 -0.063 0.000 0.656 232 A CB -0.488 18.238 19.000 -0.456 0.000 0.821 232 A HN 0.472 nan 8.150 nan 0.000 0.449 233 A N -2.035 120.806 122.820 0.035 0.000 1.943 233 A HA 0.416 5.151 4.320 0.692 0.000 0.213 233 A C 1.962 179.315 177.584 -0.385 0.000 1.181 233 A CA 1.455 53.341 52.037 -0.252 0.000 0.653 233 A CB -0.556 17.881 19.000 -0.938 0.000 0.833 233 A HN 1.753 nan 8.150 nan 0.000 0.451 234 G N -2.551 106.067 108.800 -0.304 0.000 2.176 234 G HA2 -0.223 4.153 3.960 0.692 0.000 0.232 234 G HA3 -0.223 4.153 3.960 0.692 0.000 0.232 234 G C 0.070 174.922 174.900 -0.079 0.000 0.986 234 G CA 0.600 45.582 45.100 -0.197 0.000 0.643 234 G HN 1.569 nan 8.290 nan 0.000 0.522 235 Y N -1.718 118.581 120.300 -0.001 0.000 2.571 235 Y HA 0.801 5.767 4.550 0.695 0.000 0.341 235 Y C -2.885 173.108 175.900 0.154 0.000 1.076 235 Y CA -2.932 55.145 58.100 -0.037 0.000 1.029 235 Y CB 0.735 39.083 38.460 -0.186 0.000 1.308 235 Y HN 0.070 nan 8.280 nan 0.000 0.461 236 P HA 0.189 nan 4.420 nan 0.000 0.274 236 P C -2.247 175.039 177.300 -0.023 0.000 1.237 236 P CA -1.716 61.451 63.100 0.111 0.000 0.793 236 P CB 1.313 33.049 31.700 0.060 0.000 0.977 237 P HA -0.019 nan 4.420 nan 0.000 0.223 237 P C -0.289 176.377 177.300 -1.057 0.000 1.151 237 P CA 1.378 63.610 63.100 -1.447 0.000 0.787 237 P CB 0.020 30.472 31.700 -2.080 0.000 0.788 238 F N 1.048 120.921 119.950 -0.130 0.000 2.610 238 F HA 0.417 5.359 4.527 0.691 0.000 0.355 238 F C 0.011 175.851 175.800 0.066 0.000 1.140 238 F CA -1.400 56.555 58.000 -0.074 0.000 1.037 238 F CB 0.698 39.674 39.000 -0.040 0.000 1.287 238 F HN -0.206 nan 8.300 nan 0.000 0.457 239 F N 0.757 120.753 119.950 0.077 0.000 2.629 239 F HA 1.031 5.974 4.527 0.693 0.000 0.316 239 F C -0.743 175.066 175.800 0.014 0.000 1.081 239 F CA -1.506 56.522 58.000 0.047 0.000 0.954 239 F CB 1.661 40.686 39.000 0.042 0.000 1.337 239 F HN 0.614 nan 8.300 nan 0.000 0.474 240 A N 1.193 124.129 122.820 0.193 0.000 2.456 240 A HA 0.397 5.132 4.320 0.692 0.000 0.294 240 A C -0.684 176.964 177.584 0.106 0.000 1.057 240 A CA -0.475 51.600 52.037 0.063 0.000 0.623 240 A CB 0.384 19.357 19.000 -0.045 0.000 1.338 240 A HN 0.722 nan 8.150 nan 0.000 0.464 241 D N 0.116 120.548 120.400 0.053 0.000 2.194 241 D HA 0.045 5.100 4.640 0.692 0.000 0.204 241 D C -0.101 176.206 176.300 0.012 0.000 0.964 241 D CA 1.286 55.313 54.000 0.045 0.000 0.846 241 D CB 0.316 41.135 40.800 0.032 0.000 0.962 241 D HN 0.402 nan 8.370 nan 0.000 0.490 242 Q N -0.218 119.568 119.800 -0.023 0.000 2.342 242 Q HA 0.266 5.022 4.340 0.692 0.000 0.267 242 Q C -1.876 174.041 176.000 -0.139 0.000 1.038 242 Q CA -1.993 53.775 55.803 -0.059 0.000 0.832 242 Q CB 1.822 30.528 28.738 -0.053 0.000 1.323 242 Q HN -0.163 nan 8.270 nan 0.000 0.448 243 P HA -0.222 nan 4.420 nan 0.000 0.216 243 P C 1.457 178.291 177.300 -0.778 0.000 1.157 243 P CA 1.623 64.434 63.100 -0.482 0.000 0.880 243 P CB -0.077 31.409 31.700 -0.357 0.000 0.791 244 I N -2.293 118.034 120.570 -0.405 0.000 2.264 244 I HA -0.317 4.269 4.170 0.692 0.000 0.248 244 I C 1.945 177.961 176.117 -0.168 0.000 1.111 244 I CA 1.799 62.971 61.300 -0.214 0.000 1.382 244 I CB -1.280 36.691 38.000 -0.048 0.000 1.060 244 I HN 0.005 nan 8.210 nan 0.000 0.418 245 Q N 1.396 121.101 119.800 -0.158 0.000 2.119 245 Q HA -0.078 4.677 4.340 0.692 0.000 0.201 245 Q C 2.426 178.356 176.000 -0.116 0.000 0.972 245 Q CA 1.769 57.508 55.803 -0.107 0.000 0.847 245 Q CB -0.204 28.482 28.738 -0.086 0.000 0.903 245 Q HN 0.619 nan 8.270 nan 0.000 0.433 246 I N -0.155 120.306 120.570 -0.181 0.000 2.142 246 I HA -0.283 4.303 4.170 0.692 0.000 0.240 246 I C 1.855 177.930 176.117 -0.071 0.000 1.078 246 I CA 1.118 62.348 61.300 -0.117 0.000 1.343 246 I CB -0.404 37.518 38.000 -0.131 0.000 1.046 246 I HN 0.173 nan 8.210 nan 0.000 0.405 247 Y N 1.269 121.526 120.300 -0.070 0.000 2.207 247 Y HA -0.240 4.724 4.550 0.691 0.000 0.287 247 Y C 2.524 178.337 175.900 -0.144 0.000 1.156 247 Y CA 0.882 58.909 58.100 -0.123 0.000 1.182 247 Y CB -1.215 37.188 38.460 -0.095 0.000 0.979 247 Y HN 0.267 nan 8.280 nan 0.000 0.521 248 E N 0.243 120.460 120.200 0.027 0.000 2.077 248 E HA -0.196 4.569 4.350 0.692 0.000 0.193 248 E C 2.120 178.682 176.600 -0.063 0.000 0.989 248 E CA 1.397 57.783 56.400 -0.022 0.000 0.800 248 E CB -0.120 29.566 29.700 -0.025 0.000 0.746 248 E HN 0.448 nan 8.360 nan 0.000 0.452 249 K N 0.354 120.712 120.400 -0.071 0.000 2.026 249 K HA -0.138 4.598 4.320 0.692 0.000 0.208 249 K C 2.159 178.582 176.600 -0.295 0.000 1.048 249 K CA 1.176 57.424 56.287 -0.064 0.000 0.929 249 K CB -0.162 32.380 32.500 0.070 0.000 0.713 249 K HN 0.135 nan 8.250 nan 0.000 0.439 250 I N 1.080 121.318 120.570 -0.553 0.000 2.226 250 I HA -0.236 4.349 4.170 0.692 0.000 0.245 250 I C 2.288 178.151 176.117 -0.423 0.000 1.100 250 I CA 1.062 61.818 61.300 -0.907 0.000 1.374 250 I CB -0.329 37.308 38.000 -0.605 0.000 1.057 250 I HN 0.038 nan 8.210 nan 0.000 0.413 251 V N -1.801 117.962 119.914 -0.250 0.000 3.041 251 V HA -0.087 4.448 4.120 0.692 0.000 0.260 251 V C 2.461 178.499 176.094 -0.094 0.000 1.105 251 V CA 1.344 63.544 62.300 -0.166 0.000 1.125 251 V CB -0.678 31.068 31.823 -0.128 0.000 0.730 251 V HN 0.502 nan 8.190 nan 0.000 0.479 252 S N 1.252 116.904 115.700 -0.080 0.000 2.382 252 S HA 0.098 4.983 4.470 0.692 0.000 0.228 252 S C 1.901 176.506 174.600 0.009 0.000 1.027 252 S CA 1.327 59.511 58.200 -0.027 0.000 0.991 252 S CB -0.923 62.269 63.200 -0.014 0.000 0.823 252 S HN 2.079 nan 8.310 nan 0.000 0.469 253 G N 0.832 109.656 108.800 0.039 0.000 2.171 253 G HA2 -0.191 4.185 3.960 0.692 0.000 0.238 253 G HA3 -0.191 4.185 3.960 0.692 0.000 0.238 253 G C -0.285 174.673 174.900 0.097 0.000 1.039 253 G CA 0.172 45.327 45.100 0.091 0.000 0.759 253 G HN 0.674 nan 8.290 nan 0.000 0.501 254 K N -0.728 119.741 120.400 0.115 0.000 2.427 254 K HA 0.745 5.481 4.320 0.692 0.000 0.252 254 K C -0.802 175.842 176.600 0.074 0.000 0.931 254 K CA -0.933 55.395 56.287 0.068 0.000 0.793 254 K CB 3.304 35.822 32.500 0.030 0.000 1.211 254 K HN 0.139 nan 8.250 nan 0.000 0.426 255 V N 2.437 122.292 119.914 -0.099 0.000 2.777 255 V HA 0.387 4.923 4.120 0.692 0.000 0.306 255 V C -0.837 174.948 176.094 -0.516 0.000 1.112 255 V CA -0.941 61.141 62.300 -0.364 0.000 0.917 255 V CB 2.101 33.607 31.823 -0.528 0.000 1.018 255 V HN 0.678 nan 8.190 nan 0.000 0.426 256 R N 2.967 123.183 120.500 -0.473 0.000 2.407 256 R HA 0.677 5.433 4.340 0.692 0.000 0.303 256 R C -1.457 174.552 176.300 -0.485 0.000 0.981 256 R CA -0.351 55.519 56.100 -0.384 0.000 0.905 256 R CB 1.472 31.664 30.300 -0.180 0.000 1.099 256 R HN 0.530 nan 8.270 nan 0.000 0.459 257 F N 2.704 122.594 119.950 -0.099 0.000 2.443 257 F HA 0.384 5.326 4.527 0.691 0.000 0.335 257 F C -1.636 173.839 175.800 -0.542 0.000 1.104 257 F CA -2.871 54.907 58.000 -0.371 0.000 1.013 257 F CB 0.807 39.677 39.000 -0.218 0.000 1.136 257 F HN 0.283 nan 8.300 nan 0.000 0.470 258 P HA 0.040 nan 4.420 nan 0.000 0.266 258 P C 0.692 177.702 177.300 -0.482 0.000 1.195 258 P CA 0.042 62.756 63.100 -0.645 0.000 0.768 258 P CB 0.734 31.840 31.700 -0.990 0.000 0.838 259 S N 1.927 117.517 115.700 -0.184 0.000 2.420 259 S HA -0.272 4.614 4.470 0.692 0.000 0.237 259 S C 1.523 176.120 174.600 -0.005 0.000 1.023 259 S CA 1.686 59.852 58.200 -0.056 0.000 0.991 259 S CB -1.414 61.792 63.200 0.011 0.000 0.792 259 S HN 0.726 nan 8.310 nan 0.000 0.488 260 H N -1.086 118.000 119.070 0.027 0.000 2.555 260 H HA 0.349 5.319 4.556 0.691 0.000 0.269 260 H C -0.058 175.393 175.328 0.205 0.000 0.988 260 H CA -0.250 55.853 56.048 0.092 0.000 1.178 260 H CB -0.583 29.229 29.762 0.083 0.000 1.373 260 H HN 0.296 nan 8.280 nan 0.000 0.588 261 F N 3.196 122.923 119.950 -0.373 0.000 2.543 261 F HA 0.111 5.055 4.527 0.695 0.000 0.375 261 F C 0.991 176.689 175.800 -0.171 0.000 1.075 261 F CA -0.887 56.935 58.000 -0.296 0.000 1.225 261 F CB 0.182 38.946 39.000 -0.392 0.000 1.099 261 F HN 0.309 nan 8.300 nan 0.000 0.561 262 S N 1.810 117.514 115.700 0.007 0.000 2.580 262 S HA 0.026 4.911 4.470 0.692 0.000 0.266 262 S C 1.356 175.921 174.600 -0.058 0.000 1.354 262 S CA -0.217 57.983 58.200 0.001 0.000 1.008 262 S CB 0.812 64.039 63.200 0.046 0.000 0.898 262 S HN 0.572 nan 8.310 nan 0.000 0.555 263 S N 1.292 116.975 115.700 -0.028 0.000 2.359 263 S HA -0.132 4.754 4.470 0.692 0.000 0.224 263 S C 1.460 176.023 174.600 -0.062 0.000 1.035 263 S CA 1.596 59.768 58.200 -0.047 0.000 1.018 263 S CB -0.732 62.460 63.200 -0.013 0.000 0.876 263 S HN 0.819 nan 8.310 nan 0.000 0.448 264 D N 1.000 121.407 120.400 0.012 0.000 2.117 264 D HA -0.071 4.984 4.640 0.692 0.000 0.197 264 D C 1.891 178.129 176.300 -0.104 0.000 0.987 264 D CA 0.569 54.633 54.000 0.107 0.000 0.829 264 D CB -0.460 40.497 40.800 0.262 0.000 0.961 264 D HN 0.207 nan 8.370 nan 0.000 0.460 265 L N 1.471 122.488 121.223 -0.344 0.000 1.994 265 L HA -0.157 4.599 4.340 0.692 0.000 0.208 265 L C 1.941 178.367 176.870 -0.740 0.000 1.071 265 L CA 1.830 56.156 54.840 -0.857 0.000 0.745 265 L CB -0.575 40.930 42.059 -0.924 0.000 0.892 265 L HN -0.154 nan 8.230 nan 0.000 0.431 266 K N -0.534 119.484 120.400 -0.637 0.000 2.089 266 K HA -0.270 4.465 4.320 0.692 0.000 0.210 266 K C 1.913 178.134 176.600 -0.631 0.000 1.048 266 K CA 2.036 57.770 56.287 -0.921 0.000 0.926 266 K CB -0.376 31.718 32.500 -0.676 0.000 0.714 266 K HN 0.467 nan 8.250 nan 0.000 0.448 267 D N 0.492 120.681 120.400 -0.353 0.000 2.149 267 D HA -0.099 4.956 4.640 0.692 0.000 0.201 267 D C 1.766 177.870 176.300 -0.327 0.000 0.972 267 D CA 0.516 54.397 54.000 -0.197 0.000 0.835 267 D CB 0.095 40.914 40.800 0.031 0.000 0.966 267 D HN 0.051 nan 8.370 nan 0.000 0.476 268 L N 0.171 121.056 121.223 -0.563 0.000 2.017 268 L HA -0.150 4.605 4.340 0.692 0.000 0.208 268 L C 2.194 178.772 176.870 -0.487 0.000 1.073 268 L CA 1.156 55.522 54.840 -0.789 0.000 0.745 268 L CB -0.274 41.275 42.059 -0.850 0.000 0.894 268 L HN 0.238 nan 8.230 nan 0.000 0.432 269 L N -0.850 120.119 121.223 -0.423 0.000 2.093 269 L HA -0.196 4.560 4.340 0.692 0.000 0.208 269 L C 2.757 179.577 176.870 -0.083 0.000 1.085 269 L CA 0.940 55.658 54.840 -0.204 0.000 0.755 269 L CB -0.499 41.531 42.059 -0.048 0.000 0.904 269 L HN 0.247 nan 8.230 nan 0.000 0.435 270 R N 0.329 120.775 120.500 -0.091 0.000 2.096 270 R HA -0.153 4.602 4.340 0.692 0.000 0.235 270 R C 1.861 178.104 176.300 -0.094 0.000 1.127 270 R CA 1.828 57.926 56.100 -0.003 0.000 0.968 270 R CB -0.388 29.907 30.300 -0.008 0.000 0.861 270 R HN 0.506 nan 8.270 nan 0.000 0.440 271 N N -0.337 118.200 118.700 -0.272 0.000 2.376 271 N HA -0.071 5.085 4.740 0.692 0.000 0.177 271 N C 1.153 176.563 175.510 -0.167 0.000 1.024 271 N CA 0.270 53.081 53.050 -0.399 0.000 0.893 271 N CB 0.170 37.916 38.487 -1.235 0.000 0.980 271 N HN -0.006 nan 8.380 nan 0.000 0.439 272 L N 0.426 121.577 121.223 -0.119 0.000 2.102 272 L HA 0.128 4.884 4.340 0.692 0.000 0.202 272 L C 0.685 177.549 176.870 -0.009 0.000 1.076 272 L CA 1.214 56.077 54.840 0.038 0.000 0.761 272 L CB -0.527 41.549 42.059 0.028 0.000 0.921 272 L HN 0.172 nan 8.230 nan 0.000 0.444 273 L N 0.735 121.835 121.223 -0.206 0.000 2.583 273 L HA 0.169 4.924 4.340 0.692 0.000 0.239 273 L C -0.078 176.792 176.870 0.001 0.000 1.347 273 L CA -0.205 54.299 54.840 -0.560 0.000 1.246 273 L CB -0.313 41.358 42.059 -0.646 0.000 1.496 273 L HN 0.185 nan 8.230 nan 0.000 0.413 274 Q N -0.051 119.925 119.800 0.294 0.000 2.368 274 Q HA 0.210 4.966 4.340 0.692 0.000 0.263 274 Q C 0.487 176.750 176.000 0.438 0.000 1.009 274 Q CA -0.268 55.725 55.803 0.315 0.000 0.818 274 Q CB 1.860 30.719 28.738 0.201 0.000 1.239 274 Q HN 0.205 nan 8.270 nan 0.000 0.464 275 V N 2.537 122.670 119.914 0.364 0.000 2.490 275 V HA -0.131 4.405 4.120 0.692 0.000 0.250 275 V C 0.670 176.826 176.094 0.103 0.000 1.061 275 V CA 1.716 64.120 62.300 0.174 0.000 1.064 275 V CB -0.342 31.533 31.823 0.086 0.000 0.670 275 V HN 0.795 nan 8.190 nan 0.000 0.461 276 D N 0.830 121.303 120.400 0.122 0.000 2.344 276 D HA 0.067 5.123 4.640 0.692 0.000 0.253 276 D C 0.995 177.361 176.300 0.110 0.000 1.255 276 D CA -0.178 53.878 54.000 0.093 0.000 0.894 276 D CB 1.172 42.024 40.800 0.087 0.000 1.067 276 D HN -0.062 nan 8.370 nan 0.000 0.492 277 L N 3.540 124.815 121.223 0.087 0.000 2.129 277 L HA -0.185 4.571 4.340 0.692 0.000 0.212 277 L C 2.540 179.468 176.870 0.096 0.000 1.087 277 L CA 1.627 56.524 54.840 0.096 0.000 0.757 277 L CB -1.737 40.359 42.059 0.062 0.000 0.896 277 L HN 0.556 nan 8.230 nan 0.000 0.434 278 T N -4.314 110.288 114.554 0.080 0.000 3.035 278 T HA -0.122 4.644 4.350 0.692 0.000 0.268 278 T C 1.668 176.425 174.700 0.096 0.000 1.109 278 T CA 0.831 62.975 62.100 0.073 0.000 1.119 278 T CB -0.026 68.876 68.868 0.057 0.000 0.900 278 T HN 0.304 nan 8.240 nan 0.000 0.503 279 K N -0.096 120.377 120.400 0.122 0.000 2.373 279 K HA 0.259 4.994 4.320 0.692 0.000 0.200 279 K C 0.891 177.626 176.600 0.225 0.000 1.054 279 K CA -0.425 55.958 56.287 0.159 0.000 1.065 279 K CB 0.593 33.172 32.500 0.131 0.000 0.886 279 K HN 0.174 nan 8.250 nan 0.000 0.546 280 R N 1.621 122.250 120.500 0.216 0.000 2.421 280 R HA 0.039 4.794 4.340 0.692 0.000 0.305 280 R C -0.694 175.799 176.300 0.322 0.000 1.039 280 R CA -0.280 55.982 56.100 0.270 0.000 1.003 280 R CB 0.138 30.608 30.300 0.283 0.000 0.959 280 R HN -0.195 nan 8.270 nan 0.000 0.427 281 F N 2.999 122.980 119.950 0.051 0.000 2.629 281 F HA 0.079 5.019 4.527 0.690 0.000 0.369 281 F C 1.792 177.485 175.800 -0.179 0.000 1.125 281 F CA 1.609 59.583 58.000 -0.043 0.000 1.330 281 F CB 0.780 39.759 39.000 -0.034 0.000 1.071 281 F HN 0.888 nan 8.300 nan 0.000 0.595 282 G N 2.751 111.351 108.800 -0.333 0.000 2.284 282 G HA2 -0.394 3.981 3.960 0.692 0.000 0.247 282 G HA3 -0.394 3.981 3.960 0.692 0.000 0.247 282 G C 0.987 175.776 174.900 -0.186 0.000 1.012 282 G CA 0.506 45.177 45.100 -0.714 0.000 0.618 282 G HN 0.666 nan 8.290 nan 0.000 0.521 283 N N 0.252 118.955 118.700 0.005 0.000 2.214 283 N HA 0.405 5.560 4.740 0.692 0.000 0.214 283 N C 0.810 176.339 175.510 0.033 0.000 1.132 283 N CA -0.053 53.048 53.050 0.084 0.000 0.856 283 N CB -0.006 38.572 38.487 0.152 0.000 1.020 283 N HN 0.536 nan 8.380 nan 0.000 0.509 284 L N -0.339 120.869 121.223 -0.026 0.000 2.397 284 L HA 0.339 5.094 4.340 0.692 0.000 0.266 284 L C 1.733 178.571 176.870 -0.054 0.000 1.040 284 L CA -0.864 53.956 54.840 -0.033 0.000 0.800 284 L CB 0.487 42.511 42.059 -0.058 0.000 1.324 284 L HN -0.054 nan 8.230 nan 0.000 0.469 285 K N 0.595 120.969 120.400 -0.045 0.000 2.113 285 K HA -0.198 4.538 4.320 0.692 0.000 0.208 285 K C 1.209 177.770 176.600 -0.066 0.000 1.047 285 K CA 1.644 57.905 56.287 -0.043 0.000 0.928 285 K CB -0.022 32.459 32.500 -0.031 0.000 0.716 285 K HN 0.486 nan 8.250 nan 0.000 0.446 286 N N 0.214 118.853 118.700 -0.102 0.000 2.322 286 N HA 0.002 5.157 4.740 0.692 0.000 0.194 286 N C 0.634 176.049 175.510 -0.158 0.000 1.126 286 N CA 0.837 53.812 53.050 -0.124 0.000 0.845 286 N CB 0.293 38.693 38.487 -0.145 0.000 0.976 286 N HN 0.407 nan 8.380 nan 0.000 0.475 287 G N 0.428 109.136 108.800 -0.153 0.000 2.596 287 G HA2 -0.357 4.019 3.960 0.692 0.000 0.295 287 G HA3 -0.357 4.019 3.960 0.692 0.000 0.295 287 G C 0.956 175.688 174.900 -0.279 0.000 1.240 287 G CA 0.295 45.302 45.100 -0.155 0.000 0.985 287 G HN 0.318 nan 8.290 nan 0.000 0.555 288 V N 1.272 121.031 119.914 -0.258 0.000 2.970 288 V HA -0.049 4.486 4.120 0.692 0.000 0.260 288 V C 2.403 178.266 176.094 -0.385 0.000 1.100 288 V CA 2.801 64.860 62.300 -0.402 0.000 1.122 288 V CB -0.823 30.858 31.823 -0.235 0.000 0.721 288 V HN 0.630 nan 8.190 nan 0.000 0.483 289 N N 0.351 118.872 118.700 -0.299 0.000 2.381 289 N HA -0.144 5.011 4.740 0.692 0.000 0.182 289 N C 1.347 176.711 175.510 -0.243 0.000 1.025 289 N CA 1.388 54.280 53.050 -0.263 0.000 0.888 289 N CB -0.181 38.191 38.487 -0.191 0.000 0.965 289 N HN 0.485 nan 8.380 nan 0.000 0.438 290 D N 0.640 120.827 120.400 -0.356 0.000 2.123 290 D HA -0.121 4.934 4.640 0.692 0.000 0.196 290 D C 1.791 177.928 176.300 -0.271 0.000 0.992 290 D CA 0.898 54.581 54.000 -0.528 0.000 0.833 290 D CB -0.116 40.008 40.800 -1.127 0.000 0.954 290 D HN 0.342 nan 8.370 nan 0.000 0.455 291 I N 0.660 121.111 120.570 -0.198 0.000 2.193 291 I HA -0.180 4.406 4.170 0.692 0.000 0.240 291 I C 2.285 178.512 176.117 0.184 0.000 1.084 291 I CA 0.857 62.229 61.300 0.121 0.000 1.365 291 I CB -0.071 37.883 38.000 -0.077 0.000 1.064 291 I HN -0.123 nan 8.210 nan 0.000 0.410 292 K N 0.713 121.025 120.400 -0.147 0.000 2.152 292 K HA -0.128 4.607 4.320 0.692 0.000 0.206 292 K C 1.154 177.907 176.600 0.255 0.000 1.048 292 K CA 1.124 57.304 56.287 -0.178 0.000 0.933 292 K CB -0.279 31.772 32.500 -0.747 0.000 0.721 292 K HN 0.340 nan 8.250 nan 0.000 0.447 293 N N 0.287 119.087 118.700 0.167 0.000 2.322 293 N HA -0.062 5.093 4.740 0.692 0.000 0.194 293 N C 0.157 175.834 175.510 0.279 0.000 1.126 293 N CA 0.164 53.334 53.050 0.199 0.000 0.845 293 N CB 0.011 38.541 38.487 0.071 0.000 0.976 293 N HN 0.244 nan 8.380 nan 0.000 0.475 294 H N 1.619 120.901 119.070 0.354 0.000 2.790 294 H HA 0.061 5.033 4.556 0.693 0.000 0.358 294 H C 0.745 176.274 175.328 0.335 0.000 1.103 294 H CA 0.663 56.941 56.048 0.383 0.000 1.426 294 H CB 1.265 31.327 29.762 0.500 0.000 1.424 294 H HN -0.103 nan 8.280 nan 0.000 0.599 295 K N 3.006 123.371 120.400 -0.059 0.000 2.074 295 K HA -0.219 4.517 4.320 0.692 0.000 0.209 295 K C 1.939 178.680 176.600 0.235 0.000 1.048 295 K CA 1.807 58.130 56.287 0.060 0.000 0.926 295 K CB -0.186 32.270 32.500 -0.073 0.000 0.713 295 K HN 0.600 nan 8.250 nan 0.000 0.444 296 W N 0.336 121.787 121.300 0.252 0.000 2.325 296 W HA -0.175 4.897 4.660 0.685 0.000 0.299 296 W C 1.013 177.447 176.519 -0.141 0.000 1.215 296 W CA 1.427 58.758 57.345 -0.023 0.000 1.244 296 W CB -0.142 29.200 29.460 -0.196 0.000 1.140 296 W HN -0.020 nan 8.180 nan 0.000 0.523 297 F N -0.007 120.069 119.950 0.211 0.000 2.765 297 F HA 0.235 5.175 4.527 0.689 0.000 0.302 297 F C 2.207 177.981 175.800 -0.043 0.000 1.111 297 F CA 0.541 58.546 58.000 0.008 0.000 1.359 297 F CB -1.117 38.065 39.000 0.303 0.000 1.097 297 F HN -0.072 nan 8.300 nan 0.000 0.577 298 A N 0.199 123.096 122.820 0.129 0.000 1.958 298 A HA -0.288 4.448 4.320 0.692 0.000 0.221 298 A C 2.335 179.911 177.584 -0.013 0.000 1.178 298 A CA 2.499 54.579 52.037 0.071 0.000 0.642 298 A CB -1.347 17.675 19.000 0.037 0.000 0.816 298 A HN 0.402 nan 8.150 nan 0.000 0.453 299 T N -3.430 111.067 114.554 -0.095 0.000 3.118 299 T HA 0.080 4.845 4.350 0.692 0.000 0.260 299 T C 0.679 175.275 174.700 -0.173 0.000 1.139 299 T CA 0.947 62.968 62.100 -0.132 0.000 1.085 299 T CB -0.654 68.108 68.868 -0.176 0.000 0.934 299 T HN 0.241 nan 8.240 nan 0.000 0.518 300 T N 3.453 117.875 114.554 -0.221 0.000 2.761 300 T HA 0.245 5.011 4.350 0.692 0.000 0.296 300 T C -0.508 173.925 174.700 -0.444 0.000 0.934 300 T CA -0.386 61.461 62.100 -0.422 0.000 1.091 300 T CB 0.897 69.331 68.868 -0.724 0.000 0.896 300 T HN 0.211 nan 8.240 nan 0.000 0.515 301 D N 2.286 122.493 120.400 -0.321 0.000 2.428 301 D HA 0.196 5.251 4.640 0.692 0.000 0.221 301 D C 0.287 176.488 176.300 -0.164 0.000 1.123 301 D CA -0.805 53.092 54.000 -0.171 0.000 0.869 301 D CB 0.394 41.157 40.800 -0.061 0.000 1.032 301 D HN 0.584 nan 8.370 nan 0.000 0.506 302 W N 2.922 124.238 121.300 0.027 0.000 2.363 302 W HA -0.101 4.963 4.660 0.673 0.000 0.296 302 W C 1.901 178.460 176.519 0.067 0.000 1.212 302 W CA -0.000 57.363 57.345 0.031 0.000 1.260 302 W CB -0.259 29.196 29.460 -0.007 0.000 1.131 302 W HN 0.437 nan 8.180 nan 0.000 0.530 303 I N 0.481 121.196 120.570 0.243 0.000 2.252 303 I HA -0.217 4.368 4.170 0.692 0.000 0.245 303 I C 2.587 178.811 176.117 0.179 0.000 1.102 303 I CA 1.690 63.093 61.300 0.172 0.000 1.385 303 I CB -1.353 36.704 38.000 0.095 0.000 1.064 303 I HN -0.039 nan 8.210 nan 0.000 0.414 304 A N 0.498 123.392 122.820 0.123 0.000 1.940 304 A HA -0.188 4.547 4.320 0.692 0.000 0.219 304 A C 2.383 180.059 177.584 0.154 0.000 1.176 304 A CA 1.728 53.826 52.037 0.102 0.000 0.631 304 A CB -0.965 18.070 19.000 0.058 0.000 0.814 304 A HN 0.398 nan 8.150 nan 0.000 0.446 305 I N -2.174 118.502 120.570 0.177 0.000 2.179 305 I HA -0.255 4.330 4.170 0.692 0.000 0.242 305 I C 2.433 178.791 176.117 0.401 0.000 1.088 305 I CA 1.722 63.175 61.300 0.256 0.000 1.357 305 I CB -0.352 37.705 38.000 0.095 0.000 1.051 305 I HN 0.556 nan 8.210 nan 0.000 0.409 306 Y N 1.718 122.167 120.300 0.249 0.000 2.165 306 Y HA -0.294 4.678 4.550 0.704 0.000 0.286 306 Y C 2.307 178.163 175.900 -0.073 0.000 1.155 306 Y CA 1.681 59.853 58.100 0.119 0.000 1.164 306 Y CB -0.270 38.167 38.460 -0.037 0.000 0.978 306 Y HN 0.211 nan 8.280 nan 0.000 0.513 307 Q N 1.026 120.814 119.800 -0.020 0.000 2.482 307 Q HA -0.036 4.720 4.340 0.692 0.000 0.209 307 Q C 0.157 176.036 176.000 -0.202 0.000 0.961 307 Q CA 0.626 56.339 55.803 -0.151 0.000 0.945 307 Q CB -0.159 28.581 28.738 0.003 0.000 1.012 307 Q HN 0.534 nan 8.270 nan 0.000 0.515 308 R N -0.562 119.819 120.500 -0.199 0.000 3.387 308 R HA -0.284 4.472 4.340 0.692 0.000 0.254 308 R C -0.048 176.173 176.300 -0.132 0.000 1.006 308 R CA 1.152 56.996 56.100 -0.427 0.000 0.677 308 R CB -1.869 27.851 30.300 -0.968 0.000 1.063 308 R HN 0.166 nan 8.270 nan 0.000 0.453 309 K N 0.299 120.721 120.400 0.038 0.000 2.284 309 K HA 0.110 4.846 4.320 0.692 0.000 0.198 309 K C 1.202 177.865 176.600 0.106 0.000 1.048 309 K CA 0.696 57.011 56.287 0.047 0.000 0.987 309 K CB 0.553 33.067 32.500 0.024 0.000 0.800 309 K HN 0.285 nan 8.250 nan 0.000 0.486 310 V N 1.756 121.790 119.914 0.200 0.000 2.811 310 V HA 0.073 4.609 4.120 0.692 0.000 0.302 310 V C -0.131 176.046 176.094 0.139 0.000 1.063 310 V CA -0.466 61.923 62.300 0.148 0.000 1.088 310 V CB 1.134 33.041 31.823 0.141 0.000 0.982 310 V HN 0.074 nan 8.190 nan 0.000 0.485 311 E N 3.853 124.018 120.200 -0.059 0.000 2.313 311 E HA 0.438 5.203 4.350 0.692 0.000 0.276 311 E C 0.252 176.561 176.600 -0.486 0.000 1.031 311 E CA 0.192 56.490 56.400 -0.169 0.000 0.857 311 E CB 1.544 31.139 29.700 -0.176 0.000 1.040 311 E HN 1.021 nan 8.360 nan 0.000 0.408 312 A N 5.327 127.822 122.820 -0.543 0.000 2.477 312 A HA 0.185 4.920 4.320 0.692 0.000 0.246 312 A C -1.215 175.874 177.584 -0.825 0.000 1.078 312 A CA -0.909 50.523 52.037 -1.008 0.000 0.770 312 A CB 0.035 18.708 19.000 -0.545 0.000 1.011 312 A HN 0.414 nan 8.150 nan 0.000 0.494 313 P HA 0.009 nan 4.420 nan 0.000 0.229 313 P C -0.222 176.741 177.300 -0.561 0.000 1.160 313 P CA 1.023 63.654 63.100 -0.782 0.000 0.777 313 P CB 0.016 31.094 31.700 -1.036 0.000 0.814 314 F N 0.305 119.856 119.950 -0.664 0.000 2.588 314 F HA 0.524 5.459 4.527 0.681 0.000 0.318 314 F C -1.628 174.026 175.800 -0.243 0.000 1.155 314 F CA -1.354 56.413 58.000 -0.389 0.000 0.967 314 F CB 1.208 40.007 39.000 -0.334 0.000 1.236 314 F HN -0.375 nan 8.300 nan 0.000 0.455 315 I N 7.987 128.008 120.570 -0.915 0.000 2.406 315 I HA 0.424 5.010 4.170 0.692 0.000 0.290 315 I C -2.112 173.425 176.117 -0.966 0.000 0.999 315 I CA -2.027 58.829 61.300 -0.740 0.000 1.124 315 I CB 2.150 39.928 38.000 -0.369 0.000 1.289 315 I HN 0.446 nan 8.210 nan 0.000 0.441 316 P HA 0.159 nan 4.420 nan 0.000 0.274 316 P C -1.113 176.103 177.300 -0.139 0.000 1.237 316 P CA -0.597 62.236 63.100 -0.446 0.000 0.793 316 P CB 0.631 32.245 31.700 -0.143 0.000 0.977 317 K N 1.242 121.649 120.400 0.011 0.000 2.412 317 K HA 0.159 4.895 4.320 0.692 0.000 0.284 317 K C 0.032 176.708 176.600 0.126 0.000 1.046 317 K CA 0.045 56.378 56.287 0.076 0.000 0.999 317 K CB -0.314 32.242 32.500 0.093 0.000 0.941 317 K HN 0.420 nan 8.250 nan 0.000 0.474 318 F N 2.551 122.497 119.950 -0.007 0.000 2.408 318 F HA 0.280 5.221 4.527 0.690 0.000 0.344 318 F C 0.044 175.858 175.800 0.023 0.000 1.112 318 F CA -0.334 57.671 58.000 0.008 0.000 1.096 318 F CB 0.979 39.974 39.000 -0.010 0.000 1.129 318 F HN 0.374 nan 8.300 nan 0.000 0.486 319 K N 4.395 124.346 120.400 -0.748 0.000 2.761 319 K HA 0.490 5.225 4.320 0.692 0.000 0.196 319 K C -0.460 175.759 176.600 -0.635 0.000 1.134 319 K CA -0.068 55.799 56.287 -0.700 0.000 1.082 319 K CB 0.896 33.238 32.500 -0.262 0.000 0.768 319 K HN 1.071 nan 8.250 nan 0.000 0.475 320 G N 0.992 109.283 108.800 -0.849 0.000 2.355 320 G HA2 -0.117 4.258 3.960 0.692 0.000 0.619 320 G HA3 -0.117 4.258 3.960 0.692 0.000 0.619 320 G C -2.542 172.364 174.900 0.010 0.000 1.337 320 G CA -0.889 44.057 45.100 -0.257 0.000 0.993 320 G HN -0.111 nan 8.290 nan 0.000 0.599 321 P HA 0.101 nan 4.420 nan 0.000 0.217 321 P C 1.341 178.527 177.300 -0.189 0.000 1.151 321 P CA 1.977 65.118 63.100 0.068 0.000 0.828 321 P CB 0.123 31.916 31.700 0.156 0.000 0.788 322 G N 0.004 108.542 108.800 -0.436 0.000 3.936 322 G HA2 0.073 4.449 3.960 0.692 0.000 0.296 322 G HA3 0.073 4.449 3.960 0.692 0.000 0.296 322 G C -0.583 174.218 174.900 -0.166 0.000 1.121 322 G CA -0.094 44.613 45.100 -0.656 0.000 0.899 322 G HN 0.126 nan 8.290 nan 0.000 0.542 323 D N 0.721 121.128 120.400 0.012 0.000 2.383 323 D HA 0.226 5.281 4.640 0.692 0.000 0.252 323 D C 1.537 177.984 176.300 0.245 0.000 1.166 323 D CA 0.282 54.331 54.000 0.081 0.000 0.879 323 D CB 1.209 42.035 40.800 0.043 0.000 1.164 323 D HN 0.086 nan 8.370 nan 0.000 0.462 324 T N -0.595 114.088 114.554 0.215 0.000 3.174 324 T HA 0.063 4.829 4.350 0.692 0.000 0.269 324 T C 1.464 176.388 174.700 0.372 0.000 1.017 324 T CA 0.194 62.508 62.100 0.355 0.000 0.899 324 T CB -0.321 68.657 68.868 0.183 0.000 1.077 324 T HN 0.251 nan 8.240 nan 0.000 0.552 325 S N 1.721 117.569 115.700 0.246 0.000 2.481 325 S HA -0.028 4.858 4.470 0.692 0.000 0.231 325 S C 1.529 176.223 174.600 0.157 0.000 0.996 325 S CA 0.184 58.486 58.200 0.169 0.000 0.942 325 S CB -0.543 62.718 63.200 0.102 0.000 0.768 325 S HN 0.450 nan 8.310 nan 0.000 0.520 326 N N 0.606 119.411 118.700 0.175 0.000 2.398 326 N HA 0.273 5.429 4.740 0.692 0.000 0.188 326 N C -0.883 174.515 175.510 -0.185 0.000 1.122 326 N CA 0.265 53.320 53.050 0.007 0.000 0.866 326 N CB -0.073 38.417 38.487 0.005 0.000 0.970 326 N HN 0.436 nan 8.380 nan 0.000 0.462 327 F N 0.502 120.544 119.950 0.154 0.000 2.507 327 F HA 0.305 5.242 4.527 0.683 0.000 0.327 327 F C 0.977 176.859 175.800 0.137 0.000 1.068 327 F CA -1.105 57.003 58.000 0.180 0.000 0.965 327 F CB 1.211 40.355 39.000 0.239 0.000 1.192 327 F HN -0.245 nan 8.300 nan 0.000 0.476 328 D N 0.888 121.482 120.400 0.324 0.000 2.371 328 D HA 0.079 5.135 4.640 0.692 0.000 0.242 328 D C -0.788 175.516 176.300 0.006 0.000 1.218 328 D CA 0.210 54.255 54.000 0.073 0.000 0.945 328 D CB 0.707 41.450 40.800 -0.095 0.000 1.137 328 D HN 0.404 nan 8.370 nan 0.000 0.464 329 D N 0.103 120.383 120.400 -0.200 0.000 2.175 329 D HA 0.316 5.371 4.640 0.692 0.000 0.248 329 D C -0.554 175.494 176.300 -0.420 0.000 1.047 329 D CA -0.040 53.879 54.000 -0.135 0.000 0.883 329 D CB 0.963 41.733 40.800 -0.051 0.000 1.180 329 D HN 0.235 nan 8.370 nan 0.000 0.438 330 Y N -0.258 120.072 120.300 0.050 0.000 2.545 330 Y HA 0.149 5.114 4.550 0.691 0.000 0.348 330 Y C 0.490 176.406 175.900 0.028 0.000 1.002 330 Y CA -1.241 56.882 58.100 0.037 0.000 1.039 330 Y CB 1.243 39.722 38.460 0.032 0.000 1.271 330 Y HN 0.250 nan 8.280 nan 0.000 0.467 331 E N 1.409 121.707 120.200 0.164 0.000 2.417 331 E HA 0.074 4.840 4.350 0.692 0.000 0.261 331 E C -0.932 175.728 176.600 0.100 0.000 1.000 331 E CA -0.499 55.962 56.400 0.101 0.000 0.919 331 E CB 0.607 30.351 29.700 0.073 0.000 0.955 331 E HN 0.330 nan 8.360 nan 0.000 0.455 332 E N 3.164 123.409 120.200 0.075 0.000 2.324 332 E HA 0.070 4.835 4.350 0.692 0.000 0.271 332 E C -0.585 176.041 176.600 0.044 0.000 1.028 332 E CA 0.154 56.588 56.400 0.057 0.000 0.890 332 E CB 1.014 30.744 29.700 0.050 0.000 1.004 332 E HN 0.603 nan 8.360 nan 0.000 0.431 333 E N 1.951 122.171 120.200 0.034 0.000 2.256 333 E HA 0.141 4.907 4.350 0.692 0.000 0.267 333 E C -0.598 176.017 176.600 0.024 0.000 0.892 333 E CA -0.779 55.637 56.400 0.026 0.000 0.775 333 E CB 1.233 30.945 29.700 0.020 0.000 1.207 333 E HN 0.441 nan 8.360 nan 0.000 0.420 334 E N 3.339 123.553 120.200 0.025 0.000 2.415 334 E HA 0.032 4.798 4.350 0.692 0.000 0.262 334 E C -0.390 176.228 176.600 0.029 0.000 1.038 334 E CA 0.020 56.437 56.400 0.029 0.000 0.921 334 E CB 0.621 30.337 29.700 0.027 0.000 0.950 334 E HN 0.392 nan 8.360 nan 0.000 0.438 335 I N 3.024 123.620 120.570 0.044 0.000 2.287 335 I HA 0.161 4.747 4.170 0.692 0.000 0.290 335 I C 0.396 176.549 176.117 0.061 0.000 1.069 335 I CA -0.419 60.917 61.300 0.060 0.000 1.237 335 I CB 0.335 38.397 38.000 0.103 0.000 1.418 335 I HN 0.511 nan 8.210 nan 0.000 0.481 336 R N 6.435 126.961 120.500 0.043 0.000 2.346 336 R HA 0.717 5.473 4.340 0.692 0.000 0.311 336 R C -1.361 174.966 176.300 0.044 0.000 0.983 336 R CA -0.379 55.744 56.100 0.040 0.000 0.880 336 R CB 1.485 31.801 30.300 0.026 0.000 1.100 336 R HN 0.362 nan 8.270 nan 0.000 0.453 340 N N 3.553 122.268 118.700 0.025 0.000 2.399 340 N HA 0.304 5.460 4.740 0.692 0.000 0.295 340 N C -0.905 174.621 175.510 0.027 0.000 1.048 340 N CA -0.284 52.780 53.050 0.024 0.000 0.886 340 N CB 2.206 40.705 38.487 0.020 0.000 1.185 340 N HN 0.304 nan 8.380 nan 0.000 0.487 341 E N 1.697 121.915 120.200 0.031 0.000 2.324 341 E HA 0.023 4.789 4.350 0.692 0.000 0.271 341 E C -0.642 175.979 176.600 0.034 0.000 1.028 341 E CA -0.204 56.218 56.400 0.035 0.000 0.890 341 E CB 0.480 30.206 29.700 0.043 0.000 1.004 341 E HN 0.150 nan 8.360 nan 0.000 0.431 342 K N 2.763 123.183 120.400 0.033 0.000 2.138 342 K HA 0.228 4.964 4.320 0.692 0.000 0.263 342 K C -0.087 176.560 176.600 0.079 0.000 0.965 342 K CA -0.659 55.652 56.287 0.040 0.000 0.868 342 K CB 1.317 33.829 32.500 0.021 0.000 1.083 342 K HN 0.742 nan 8.250 nan 0.000 0.443 343 C N 1.862 121.218 119.300 0.093 0.000 4.114 343 C HA -0.136 4.740 4.460 0.692 0.000 0.300 343 C C 1.925 177.021 174.990 0.177 0.000 1.423 343 C CA 0.596 59.701 59.018 0.146 0.000 2.034 343 C CB -2.463 25.462 27.740 0.308 0.000 1.299 343 C HN 1.065 nan 8.230 nan 0.000 0.727 344 G N 0.402 109.262 108.800 0.101 0.000 2.446 344 G HA2 -0.219 4.156 3.960 0.692 0.000 0.217 344 G HA3 -0.219 4.156 3.960 0.692 0.000 0.217 344 G C 1.438 176.378 174.900 0.067 0.000 1.168 344 G CA 1.448 46.604 45.100 0.094 0.000 0.771 344 G HN 0.578 nan 8.290 nan 0.000 0.551 345 K N 0.537 120.946 120.400 0.015 0.000 2.026 345 K HA 0.003 4.738 4.320 0.692 0.000 0.208 345 K C 2.509 179.056 176.600 -0.089 0.000 1.048 345 K CA 1.317 57.589 56.287 -0.026 0.000 0.929 345 K CB -0.315 32.161 32.500 -0.039 0.000 0.713 345 K HN 0.300 nan 8.250 nan 0.000 0.439 346 E N -0.901 119.187 120.200 -0.187 0.000 2.118 346 E HA -0.140 4.626 4.350 0.692 0.000 0.195 346 E C 0.647 176.872 176.600 -0.625 0.000 0.992 346 E CA 1.275 57.387 56.400 -0.479 0.000 0.804 346 E CB -0.069 29.190 29.700 -0.736 0.000 0.741 346 E HN 0.254 nan 8.360 nan 0.000 0.458 347 F N -0.798 119.152 119.950 0.000 0.000 2.708 347 F HA 0.302 5.244 4.527 0.692 0.000 0.300 347 F C 1.762 177.610 175.800 0.080 0.000 1.118 347 F CA -0.280 57.739 58.000 0.031 0.000 1.307 347 F CB 0.231 39.203 39.000 -0.046 0.000 0.986 347 F HN -0.128 nan 8.300 nan 0.000 0.522 348 S N 1.066 116.846 115.700 0.134 0.000 2.374 348 S HA -0.261 4.624 4.470 0.692 0.000 0.227 348 S C 2.164 176.839 174.600 0.125 0.000 1.037 348 S CA 2.269 60.536 58.200 0.111 0.000 1.024 348 S CB -0.186 63.041 63.200 0.046 0.000 0.861 348 S HN 0.695 nan 8.310 nan 0.000 0.456 349 E N -0.887 119.380 120.200 0.111 0.000 2.435 349 E HA 0.024 4.789 4.350 0.692 0.000 0.195 349 E C 0.800 177.469 176.600 0.116 0.000 1.029 349 E CA -0.205 56.239 56.400 0.073 0.000 0.865 349 E CB -0.268 29.438 29.700 0.010 0.000 0.833 349 E HN 0.542 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.999 119.950 0.082 0.000 2.286 350 F HA 0.000 4.942 4.527 0.692 0.000 0.279 350 F CA 0.000 58.050 58.000 0.084 0.000 1.383 350 F CB 0.000 39.075 39.000 0.124 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574