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 2a5h_1_C DATA FIRST_RESID 3 DATA SEQUENCE NRRYELFKDV SDADWNDWRW QVRNRIETVE ELKKYIPLTK EEEEGVAQCV DATA SEQUENCE KSLRXAITPY YLSLIDPNDP NDPVRKQAIP TALELNKAAA DLEDPLHEDT DATA SEQUENCE DSPVPGLTHR YPDRVLLLIT DXCSXYCRHC TRRRFAGQSD DSXPXERIDK DATA SEQUENCE AIDYIRNTPQ VRDVLLSGGD ALLVSDETLE YIIAKLREIP HVEIVRIGSR DATA SEQUENCE TPVVLPQRIT PELVNXLKKY HPVWLNTHFN HPNEITEEST RACQLLADAG DATA SEQUENCE VPLGNQSVLL RGVNDCVHVX KELVNKLVKI RVRPYYIYQC DLSLGLEHFR DATA SEQUENCE TPVSKGIEII EGLRGHTSGY CVPTFVVDAP GGGGKTPVXP NYVISQSHDK DATA SEQUENCE VILRNFEGVI TTYSEPINYT PGCNCDVCTG KKKVHKVGVA GLLNGEGXAL DATA SEQUENCE EPVGLERNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.561 175.510 0.085 0.000 1.280 3 N CA 0.000 53.124 53.050 0.123 0.000 0.885 3 N CB 0.000 38.583 38.487 0.160 0.000 1.341 4 R N 1.212 121.723 120.500 0.018 0.000 2.236 4 R HA 0.002 4.342 4.340 0.000 0.000 0.208 4 R C 2.150 178.432 176.300 -0.031 0.000 1.036 4 R CA 0.519 56.625 56.100 0.010 0.000 1.001 4 R CB -0.021 30.287 30.300 0.014 0.000 0.896 4 R HN 0.522 nan 8.270 nan 0.000 0.464 5 R N 0.350 120.748 120.500 -0.170 0.000 2.103 5 R HA -0.208 4.132 4.340 0.000 0.000 0.242 5 R C 1.065 177.134 176.300 -0.386 0.000 1.142 5 R CA 1.772 57.624 56.100 -0.414 0.000 0.960 5 R CB -0.241 29.409 30.300 -1.084 0.000 0.858 5 R HN 0.242 nan 8.270 nan 0.000 0.439 6 Y N 0.421 120.651 120.300 -0.116 0.000 2.457 6 Y HA 0.024 4.574 4.550 0.000 0.000 0.292 6 Y C 2.050 177.921 175.900 -0.047 0.000 1.125 6 Y CA 0.900 58.948 58.100 -0.086 0.000 1.254 6 Y CB 0.080 38.489 38.460 -0.085 0.000 1.012 6 Y HN 0.194 nan 8.280 nan 0.000 0.555 7 E N 0.023 120.269 120.200 0.076 0.000 2.076 7 E HA -0.048 4.302 4.350 0.000 0.000 0.190 7 E C 1.956 178.534 176.600 -0.036 0.000 0.979 7 E CA 0.844 57.260 56.400 0.026 0.000 0.807 7 E CB -0.192 29.518 29.700 0.016 0.000 0.761 7 E HN 0.360 nan 8.360 nan 0.000 0.454 8 L N -0.849 120.309 121.223 -0.108 0.000 2.162 8 L HA 0.073 4.413 4.340 0.000 0.000 0.205 8 L C 0.284 176.802 176.870 -0.586 0.000 1.086 8 L CA 0.579 55.209 54.840 -0.350 0.000 0.778 8 L CB 0.163 41.910 42.059 -0.519 0.000 0.928 8 L HN 0.080 nan 8.230 nan 0.000 0.446 9 F N -0.661 119.333 119.950 0.073 0.000 2.542 9 F HA 0.259 4.787 4.527 0.000 0.000 0.323 9 F C 1.151 176.961 175.800 0.016 0.000 1.411 9 F CA -0.592 57.469 58.000 0.102 0.000 1.124 9 F CB 0.451 39.534 39.000 0.138 0.000 1.331 9 F HN -0.260 nan 8.300 nan 0.000 0.560 10 K N 0.443 120.931 120.400 0.147 0.000 2.147 10 K HA -0.096 4.224 4.320 0.000 0.000 0.205 10 K C 1.033 177.710 176.600 0.129 0.000 1.049 10 K CA 1.612 57.977 56.287 0.130 0.000 0.936 10 K CB 0.117 32.673 32.500 0.093 0.000 0.722 10 K HN 0.203 nan 8.250 nan 0.000 0.446 11 D N 0.015 120.500 120.400 0.141 0.000 2.340 11 D HA 0.039 4.679 4.640 0.000 0.000 0.217 11 D C -0.730 175.637 176.300 0.112 0.000 1.081 11 D CA 0.139 54.211 54.000 0.120 0.000 0.842 11 D CB 0.535 41.410 40.800 0.125 0.000 0.934 11 D HN -0.081 nan 8.370 nan 0.000 0.511 12 V N 2.075 122.052 119.914 0.105 0.000 2.406 12 V HA 0.096 4.216 4.120 0.000 0.000 0.272 12 V C 0.844 176.894 176.094 -0.074 0.000 1.043 12 V CA -0.760 61.541 62.300 0.001 0.000 0.915 12 V CB 1.235 33.050 31.823 -0.013 0.000 0.988 12 V HN 0.139 nan 8.190 nan 0.000 0.466 13 S N 3.238 118.882 115.700 -0.094 0.000 2.576 13 S HA 0.036 4.506 4.470 0.000 0.000 0.272 13 S C 0.854 175.407 174.600 -0.078 0.000 1.352 13 S CA -0.351 57.809 58.200 -0.068 0.000 1.021 13 S CB 0.600 63.762 63.200 -0.063 0.000 0.887 13 S HN 0.701 nan 8.310 nan 0.000 0.542 14 D N 1.707 122.097 120.400 -0.017 0.000 2.144 14 D HA -0.085 4.555 4.640 0.000 0.000 0.199 14 D C 2.236 178.541 176.300 0.008 0.000 0.984 14 D CA 1.658 55.675 54.000 0.029 0.000 0.834 14 D CB -0.946 39.884 40.800 0.050 0.000 0.955 14 D HN 0.713 nan 8.370 nan 0.000 0.465 15 A N 1.541 124.338 122.820 -0.038 0.000 1.873 15 A HA -0.234 4.087 4.320 0.000 0.000 0.218 15 A C 1.935 179.443 177.584 -0.126 0.000 1.193 15 A CA 1.973 53.976 52.037 -0.056 0.000 0.629 15 A CB -0.470 18.500 19.000 -0.049 0.000 0.826 15 A HN 0.042 nan 8.150 nan 0.000 0.447 16 D N -1.667 118.568 120.400 -0.275 0.000 2.097 16 D HA -0.141 4.499 4.640 0.000 0.000 0.197 16 D C 1.750 177.643 176.300 -0.678 0.000 0.984 16 D CA 0.774 54.398 54.000 -0.626 0.000 0.826 16 D CB -0.466 39.652 40.800 -1.137 0.000 0.973 16 D HN 0.717 nan 8.370 nan 0.000 0.460 17 W N 1.878 122.753 121.300 -0.709 0.000 2.338 17 W HA -0.167 4.493 4.660 0.000 0.000 0.304 17 W C 1.080 177.498 176.519 -0.168 0.000 1.212 17 W CA 0.934 57.998 57.345 -0.469 0.000 1.264 17 W CB -0.040 29.224 29.460 -0.326 0.000 1.142 17 W HN -0.028 nan 8.180 nan 0.000 0.512 18 N N 0.662 119.348 118.700 -0.023 0.000 2.467 18 N HA -0.078 4.662 4.740 0.000 0.000 0.184 18 N C -0.504 174.991 175.510 -0.024 0.000 1.106 18 N CA 0.890 53.925 53.050 -0.026 0.000 0.892 18 N CB -0.474 38.041 38.487 0.045 0.000 0.969 18 N HN 0.063 nan 8.380 nan 0.000 0.454 19 D N 0.861 121.242 120.400 -0.031 0.000 2.313 19 D HA -0.006 4.634 4.640 0.000 0.000 0.239 19 D C 1.453 177.777 176.300 0.041 0.000 1.142 19 D CA -0.728 53.274 54.000 0.003 0.000 0.847 19 D CB 0.481 41.271 40.800 -0.017 0.000 1.082 19 D HN 0.206 nan 8.370 nan 0.000 0.480 20 W N 4.997 126.273 121.300 -0.041 0.000 2.425 20 W HA -0.078 4.582 4.660 0.000 0.000 0.277 20 W C 0.824 177.315 176.519 -0.046 0.000 1.231 20 W CA 0.031 57.332 57.345 -0.073 0.000 1.248 20 W CB -0.439 28.963 29.460 -0.095 0.000 1.117 20 W HN 0.347 nan 8.180 nan 0.000 0.568 21 R N -0.301 119.746 120.500 -0.754 0.000 2.115 21 R HA -0.131 4.209 4.340 0.000 0.000 0.226 21 R C 2.027 178.167 176.300 -0.267 0.000 1.100 21 R CA 1.919 57.600 56.100 -0.699 0.000 0.980 21 R CB -1.098 28.708 30.300 -0.823 0.000 0.875 21 R HN 0.217 nan 8.270 nan 0.000 0.445 22 W N 2.527 123.656 121.300 -0.284 0.000 2.333 22 W HA -0.234 4.426 4.660 0.000 0.000 0.316 22 W C 2.225 178.635 176.519 -0.181 0.000 1.215 22 W CA 1.394 58.627 57.345 -0.188 0.000 1.278 22 W CB -0.059 29.313 29.460 -0.147 0.000 1.154 22 W HN -0.012 nan 8.180 nan 0.000 0.486 23 Q N -0.043 119.799 119.800 0.070 0.000 2.045 23 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 23 Q C 2.197 178.041 176.000 -0.261 0.000 0.991 23 Q CA 2.299 58.022 55.803 -0.133 0.000 0.851 23 Q CB -1.384 27.314 28.738 -0.067 0.000 0.911 23 Q HN 0.342 nan 8.270 nan 0.000 0.418 24 V N 0.994 120.820 119.914 -0.147 0.000 2.407 24 V HA -0.228 3.893 4.120 0.000 0.000 0.248 24 V C 2.423 178.396 176.094 -0.201 0.000 1.055 24 V CA 1.625 63.852 62.300 -0.121 0.000 1.049 24 V CB -0.481 31.345 31.823 0.005 0.000 0.662 24 V HN 0.310 nan 8.190 nan 0.000 0.455 25 R N 0.287 120.616 120.500 -0.286 0.000 2.120 25 R HA -0.053 4.288 4.340 0.000 0.000 0.234 25 R C 1.263 177.342 176.300 -0.369 0.000 1.123 25 R CA 1.087 57.006 56.100 -0.301 0.000 0.975 25 R CB -0.182 29.926 30.300 -0.320 0.000 0.866 25 R HN 0.536 nan 8.270 nan 0.000 0.446 26 N N 0.953 119.310 118.700 -0.572 0.000 2.320 26 N HA 0.050 4.790 4.740 0.000 0.000 0.237 26 N C -0.510 174.789 175.510 -0.351 0.000 1.129 26 N CA -0.060 52.653 53.050 -0.561 0.000 0.854 26 N CB 0.580 38.431 38.487 -1.061 0.000 1.083 26 N HN 0.083 nan 8.380 nan 0.000 0.504 27 R N 0.656 121.011 120.500 -0.240 0.000 2.585 27 R HA 0.079 4.419 4.340 0.000 0.000 0.275 27 R C 0.031 176.297 176.300 -0.057 0.000 1.018 27 R CA 0.107 56.130 56.100 -0.129 0.000 1.072 27 R CB 0.580 30.830 30.300 -0.083 0.000 0.953 27 R HN 0.011 nan 8.270 nan 0.000 0.419 28 I N 2.801 123.366 120.570 -0.009 0.000 2.396 28 I HA -0.019 4.152 4.170 0.000 0.000 0.289 28 I C 1.085 177.242 176.117 0.066 0.000 1.056 28 I CA 0.969 62.303 61.300 0.056 0.000 1.365 28 I CB 0.868 38.924 38.000 0.093 0.000 1.407 28 I HN 0.670 nan 8.210 nan 0.000 0.509 29 E N 2.438 122.677 120.200 0.065 0.000 2.603 29 E HA 0.082 4.433 4.350 0.000 0.000 0.224 29 E C 0.026 176.658 176.600 0.054 0.000 0.896 29 E CA 0.091 56.526 56.400 0.059 0.000 1.224 29 E CB 0.846 30.570 29.700 0.041 0.000 1.206 29 E HN 0.770 nan 8.360 nan 0.000 0.576 30 T N -2.908 111.682 114.554 0.061 0.000 2.926 30 T HA 0.295 4.645 4.350 0.000 0.000 0.289 30 T C 0.872 175.609 174.700 0.063 0.000 1.054 30 T CA -0.700 61.431 62.100 0.051 0.000 1.015 30 T CB 1.801 70.693 68.868 0.041 0.000 1.167 30 T HN -0.170 nan 8.240 nan 0.000 0.526 31 V N 1.124 121.066 119.914 0.047 0.000 2.379 31 V HA -0.088 4.032 4.120 0.000 0.000 0.245 31 V C 2.608 178.729 176.094 0.046 0.000 1.044 31 V CA 2.229 64.557 62.300 0.046 0.000 1.036 31 V CB -0.825 31.017 31.823 0.031 0.000 0.664 31 V HN 0.949 nan 8.190 nan 0.000 0.453 32 E N -0.403 119.819 120.200 0.036 0.000 2.152 32 E HA -0.265 4.085 4.350 0.000 0.000 0.192 32 E C 1.975 178.595 176.600 0.033 0.000 0.983 32 E CA 1.320 57.734 56.400 0.023 0.000 0.818 32 E CB -0.399 29.309 29.700 0.013 0.000 0.758 32 E HN 0.618 nan 8.360 nan 0.000 0.467 33 E N 1.209 121.453 120.200 0.074 0.000 2.031 33 E HA -0.128 4.222 4.350 0.000 0.000 0.193 33 E C 2.045 178.769 176.600 0.206 0.000 0.994 33 E CA 0.689 57.173 56.400 0.141 0.000 0.800 33 E CB -0.397 29.404 29.700 0.170 0.000 0.752 33 E HN 0.243 nan 8.360 nan 0.000 0.447 34 L N 1.037 122.371 121.223 0.185 0.000 2.046 34 L HA -0.121 4.219 4.340 0.000 0.000 0.208 34 L C 1.838 178.798 176.870 0.150 0.000 1.077 34 L CA 1.841 56.812 54.840 0.219 0.000 0.747 34 L CB -0.303 41.843 42.059 0.145 0.000 0.896 34 L HN 0.010 nan 8.230 nan 0.000 0.432 35 K N 0.061 120.499 120.400 0.063 0.000 2.281 35 K HA -0.192 4.128 4.320 0.000 0.000 0.203 35 K C 1.647 178.213 176.600 -0.058 0.000 1.046 35 K CA 1.568 57.861 56.287 0.010 0.000 0.938 35 K CB -0.144 32.355 32.500 -0.002 0.000 0.737 35 K HN 0.554 nan 8.250 nan 0.000 0.458 36 K N -0.879 119.429 120.400 -0.154 0.000 2.487 36 K HA -0.041 4.279 4.320 0.000 0.000 0.192 36 K C 0.742 177.013 176.600 -0.549 0.000 1.027 36 K CA 0.778 56.852 56.287 -0.356 0.000 1.054 36 K CB 0.165 32.400 32.500 -0.443 0.000 0.824 36 K HN 0.131 nan 8.250 nan 0.000 0.510 37 Y N 1.726 122.006 120.300 -0.034 0.000 2.609 37 Y HA 0.332 4.882 4.550 0.000 0.000 0.281 37 Y C 1.157 177.029 175.900 -0.046 0.000 1.132 37 Y CA -0.696 57.362 58.100 -0.069 0.000 1.264 37 Y CB 0.765 39.189 38.460 -0.059 0.000 1.325 37 Y HN 0.013 nan 8.280 nan 0.000 0.514 38 I N -0.746 119.897 120.570 0.122 0.000 2.571 38 I HA 0.511 4.682 4.170 0.000 0.000 0.289 38 I C -3.114 173.028 176.117 0.041 0.000 1.115 38 I CA -2.336 59.006 61.300 0.069 0.000 1.045 38 I CB 2.619 40.665 38.000 0.077 0.000 1.238 38 I HN -0.226 nan 8.210 nan 0.000 0.424 39 P HA 0.364 nan 4.420 nan 0.000 0.271 39 P C -1.057 176.254 177.300 0.019 0.000 1.218 39 P CA -0.134 62.973 63.100 0.012 0.000 0.780 39 P CB 1.595 33.297 31.700 0.003 0.000 0.901 40 L N 1.536 122.770 121.223 0.017 0.000 2.342 40 L HA 0.439 4.779 4.340 0.000 0.000 0.271 40 L C 1.141 178.019 176.870 0.014 0.000 1.008 40 L CA -0.841 54.011 54.840 0.021 0.000 0.818 40 L CB 1.935 44.010 42.059 0.027 0.000 1.296 40 L HN 0.395 nan 8.230 nan 0.000 0.427 41 T N -1.975 112.588 114.554 0.014 0.000 2.913 41 T HA 0.171 4.521 4.350 0.000 0.000 0.297 41 T C 0.943 175.646 174.700 0.005 0.000 1.029 41 T CA -0.654 61.451 62.100 0.008 0.000 1.104 41 T CB 1.407 70.279 68.868 0.007 0.000 0.964 41 T HN 0.487 nan 8.240 nan 0.000 0.532 42 K N 0.951 121.352 120.400 0.000 0.000 2.089 42 K HA -0.178 4.142 4.320 0.000 0.000 0.210 42 K C 2.194 178.791 176.600 -0.006 0.000 1.048 42 K CA 2.030 58.315 56.287 -0.002 0.000 0.926 42 K CB -0.340 32.157 32.500 -0.005 0.000 0.714 42 K HN 0.920 nan 8.250 nan 0.000 0.448 43 E N 0.686 120.880 120.200 -0.010 0.000 2.153 43 E HA -0.237 4.113 4.350 0.000 0.000 0.194 43 E C 1.402 177.995 176.600 -0.012 0.000 0.988 43 E CA 1.306 57.694 56.400 -0.020 0.000 0.811 43 E CB 0.064 29.746 29.700 -0.030 0.000 0.746 43 E HN 0.413 nan 8.360 nan 0.000 0.466 44 E N 0.121 120.323 120.200 0.003 0.000 2.152 44 E HA -0.139 4.211 4.350 0.000 0.000 0.192 44 E C 1.949 178.561 176.600 0.019 0.000 0.983 44 E CA 1.071 57.483 56.400 0.019 0.000 0.818 44 E CB 0.088 29.807 29.700 0.031 0.000 0.758 44 E HN 0.403 nan 8.360 nan 0.000 0.467 45 E N 0.666 120.874 120.200 0.013 0.000 2.158 45 E HA -0.138 4.212 4.350 0.000 0.000 0.191 45 E C 1.852 178.457 176.600 0.007 0.000 0.982 45 E CA 0.518 56.926 56.400 0.013 0.000 0.823 45 E CB 0.105 29.811 29.700 0.009 0.000 0.766 45 E HN 0.089 nan 8.360 nan 0.000 0.468 46 E N 0.609 120.809 120.200 0.000 0.000 2.031 46 E HA -0.123 4.227 4.350 0.000 0.000 0.193 46 E C 2.195 178.793 176.600 -0.003 0.000 0.994 46 E CA 1.400 57.797 56.400 -0.005 0.000 0.800 46 E CB -0.717 28.975 29.700 -0.014 0.000 0.752 46 E HN 0.355 nan 8.360 nan 0.000 0.447 47 G N 0.559 109.357 108.800 -0.003 0.000 2.572 47 G HA2 -0.083 3.878 3.960 0.000 0.000 0.216 47 G HA3 -0.083 3.878 3.960 0.000 0.000 0.216 47 G C 1.643 176.552 174.900 0.016 0.000 1.133 47 G CA 0.858 45.959 45.100 0.001 0.000 0.791 47 G HN 0.295 nan 8.290 nan 0.000 0.538 48 V N -1.509 118.418 119.914 0.022 0.000 2.649 48 V HA 0.332 4.452 4.120 0.000 0.000 0.248 48 V C 2.744 178.849 176.094 0.018 0.000 1.054 48 V CA 1.514 63.831 62.300 0.029 0.000 1.073 48 V CB -0.324 31.524 31.823 0.041 0.000 0.699 48 V HN 0.266 nan 8.190 nan 0.000 0.463 49 A N 0.202 123.029 122.820 0.012 0.000 1.933 49 A HA -0.161 4.160 4.320 0.000 0.000 0.218 49 A C 2.060 179.644 177.584 0.001 0.000 1.175 49 A CA 1.818 53.859 52.037 0.006 0.000 0.628 49 A CB -0.540 18.462 19.000 0.003 0.000 0.814 49 A HN 0.716 nan 8.150 nan 0.000 0.444 50 Q N -1.088 118.713 119.800 0.001 0.000 2.242 50 Q HA 0.132 4.473 4.340 0.000 0.000 0.246 50 Q C 1.071 177.069 176.000 -0.002 0.000 0.883 50 Q CA -0.292 55.510 55.803 -0.003 0.000 0.984 50 Q CB -0.117 28.618 28.738 -0.005 0.000 1.096 50 Q HN 0.685 nan 8.270 nan 0.000 0.452 51 C N 0.313 119.612 119.300 -0.002 0.000 2.425 51 C HA -0.096 4.364 4.460 0.000 0.000 0.277 51 C C 1.890 176.864 174.990 -0.026 0.000 1.280 51 C CA 0.861 59.873 59.018 -0.009 0.000 1.744 51 C CB -0.529 27.205 27.740 -0.010 0.000 1.989 51 C HN 0.502 nan 8.230 nan 0.000 0.491 52 V N -0.698 119.200 119.914 -0.027 0.000 3.070 52 V HA 0.232 4.352 4.120 0.000 0.000 0.359 52 V C 0.408 176.487 176.094 -0.025 0.000 1.438 52 V CA 0.987 63.267 62.300 -0.033 0.000 1.571 52 V CB -1.600 30.206 31.823 -0.028 0.000 1.246 52 V HN 0.643 nan 8.190 nan 0.000 0.463 53 K N -0.738 119.650 120.400 -0.020 0.000 2.582 53 K HA 0.287 4.608 4.320 0.000 0.000 0.191 53 K C 0.228 176.824 176.600 -0.006 0.000 1.593 53 K CA 0.322 56.602 56.287 -0.011 0.000 1.040 53 K CB 0.879 33.375 32.500 -0.006 0.000 1.374 53 K HN 0.462 nan 8.250 nan 0.000 0.608 54 S N -0.056 115.636 115.700 -0.014 0.000 2.929 54 S HA 0.443 4.914 4.470 0.000 0.000 0.311 54 S C -1.933 172.645 174.600 -0.038 0.000 1.213 54 S CA -0.670 57.528 58.200 -0.004 0.000 0.908 54 S CB 0.662 63.873 63.200 0.019 0.000 1.287 54 S HN 0.096 nan 8.310 nan 0.000 0.594 55 L N 3.752 124.955 121.223 -0.033 0.000 2.455 55 L HA 0.403 4.743 4.340 0.000 0.000 0.272 55 L C 0.937 177.730 176.870 -0.128 0.000 1.174 55 L CA 0.150 54.932 54.840 -0.096 0.000 0.869 55 L CB 0.217 42.254 42.059 -0.035 0.000 1.130 55 L HN 0.739 nan 8.230 nan 0.000 0.474 59 I N 2.220 122.821 120.570 0.052 0.000 2.500 59 I HA 0.379 4.549 4.170 0.000 0.000 0.286 59 I C 0.617 176.743 176.117 0.016 0.000 1.063 59 I CA -0.629 60.708 61.300 0.062 0.000 1.062 59 I CB 2.398 40.470 38.000 0.122 0.000 1.223 59 I HN 0.760 nan 8.210 nan 0.000 0.435 60 T N 2.364 116.918 114.554 0.000 0.000 2.940 60 T HA 0.132 4.483 4.350 0.000 0.000 0.309 60 T C -1.894 172.787 174.700 -0.031 0.000 1.056 60 T CA -1.113 60.958 62.100 -0.049 0.000 1.137 60 T CB 0.670 69.522 68.868 -0.027 0.000 0.976 60 T HN 0.321 nan 8.240 nan 0.000 0.547 61 P HA -0.136 nan 4.420 nan 0.000 0.217 61 P C 1.132 178.410 177.300 -0.038 0.000 1.148 61 P CA 0.973 63.926 63.100 -0.245 0.000 0.828 61 P CB -0.163 31.127 31.700 -0.685 0.000 0.783 62 Y N -1.296 118.852 120.300 -0.253 0.000 2.114 62 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 62 Y C 2.422 178.416 175.900 0.157 0.000 1.143 62 Y CA 1.513 59.565 58.100 -0.079 0.000 1.135 62 Y CB -1.108 37.198 38.460 -0.256 0.000 0.980 62 Y HN -0.149 nan 8.280 nan 0.000 0.499 63 Y N 0.133 120.395 120.300 -0.064 0.000 2.224 63 Y HA -0.238 4.313 4.550 0.000 0.000 0.289 63 Y C 2.299 178.149 175.900 -0.084 0.000 1.146 63 Y CA 1.603 59.632 58.100 -0.118 0.000 1.182 63 Y CB -0.713 37.750 38.460 0.004 0.000 0.983 63 Y HN 0.327 nan 8.280 nan 0.000 0.524 64 L N 0.043 121.296 121.223 0.049 0.000 2.079 64 L HA -0.220 4.120 4.340 0.000 0.000 0.210 64 L C 2.592 179.469 176.870 0.011 0.000 1.081 64 L CA 2.285 57.147 54.840 0.036 0.000 0.752 64 L CB -1.014 41.124 42.059 0.131 0.000 0.896 64 L HN 0.380 nan 8.230 nan 0.000 0.433 65 S N -1.763 113.976 115.700 0.065 0.000 2.547 65 S HA -0.080 4.390 4.470 0.000 0.000 0.235 65 S C 1.706 176.258 174.600 -0.080 0.000 0.980 65 S CA 0.784 59.025 58.200 0.069 0.000 0.941 65 S CB -0.638 62.683 63.200 0.202 0.000 0.763 65 S HN 0.517 nan 8.310 nan 0.000 0.532 66 L N 0.361 121.458 121.223 -0.211 0.000 2.567 66 L HA 0.416 4.756 4.340 0.000 0.000 0.225 66 L C 0.424 177.181 176.870 -0.187 0.000 1.119 66 L CA -0.024 54.681 54.840 -0.225 0.000 0.871 66 L CB -0.202 41.651 42.059 -0.344 0.000 1.036 66 L HN 0.284 nan 8.230 nan 0.000 0.459 67 I N 0.986 121.453 120.570 -0.171 0.000 2.471 67 I HA -0.037 4.133 4.170 0.000 0.000 0.286 67 I C 0.291 176.372 176.117 -0.060 0.000 1.079 67 I CA -0.062 61.167 61.300 -0.119 0.000 1.398 67 I CB 0.567 38.514 38.000 -0.089 0.000 1.403 67 I HN -0.041 nan 8.210 nan 0.000 0.530 68 D N 10.033 130.403 120.400 -0.050 0.000 2.338 68 D HA 0.108 4.748 4.640 0.000 0.000 0.255 68 D C -1.439 174.853 176.300 -0.014 0.000 1.237 68 D CA -2.213 51.773 54.000 -0.023 0.000 0.883 68 D CB 1.178 41.968 40.800 -0.016 0.000 1.087 68 D HN 0.257 nan 8.370 nan 0.000 0.485 69 P HA -0.036 nan 4.420 nan 0.000 0.233 69 P C 0.320 177.622 177.300 0.003 0.000 1.167 69 P CA 0.391 63.493 63.100 0.003 0.000 0.770 69 P CB 0.504 32.209 31.700 0.009 0.000 0.837 70 N N 0.031 118.732 118.700 0.002 0.000 2.280 70 N HA 0.007 4.747 4.740 0.000 0.000 0.192 70 N C -0.123 175.389 175.510 0.003 0.000 1.109 70 N CA 0.352 53.404 53.050 0.003 0.000 0.855 70 N CB 0.135 38.624 38.487 0.004 0.000 0.974 70 N HN 0.160 nan 8.380 nan 0.000 0.482 71 D N 0.873 121.274 120.400 0.001 0.000 2.441 71 D HA 0.236 4.876 4.640 0.000 0.000 0.231 71 D C -1.761 174.540 176.300 0.002 0.000 1.073 71 D CA -2.160 51.841 54.000 0.001 0.000 0.850 71 D CB 1.785 42.584 40.800 -0.002 0.000 1.062 71 D HN -0.075 nan 8.370 nan 0.000 0.524 72 P HA -0.023 nan 4.420 nan 0.000 0.226 72 P C 0.027 177.335 177.300 0.013 0.000 1.153 72 P CA 0.555 63.661 63.100 0.010 0.000 0.777 72 P CB 0.357 32.063 31.700 0.010 0.000 0.794 73 N N -0.402 118.305 118.700 0.012 0.000 2.273 73 N HA 0.009 4.749 4.740 0.000 0.000 0.231 73 N C 0.115 175.627 175.510 0.003 0.000 1.134 73 N CA -0.081 52.979 53.050 0.017 0.000 0.856 73 N CB -0.521 37.979 38.487 0.021 0.000 1.068 73 N HN 0.189 nan 8.380 nan 0.000 0.510 74 D N 1.891 122.283 120.400 -0.013 0.000 2.487 74 D HA -0.037 4.603 4.640 0.000 0.000 0.243 74 D C -1.338 174.921 176.300 -0.069 0.000 1.154 74 D CA -0.928 53.040 54.000 -0.053 0.000 0.876 74 D CB 1.695 42.465 40.800 -0.050 0.000 1.161 74 D HN 0.112 nan 8.370 nan 0.000 0.478 75 P HA -0.083 nan 4.420 nan 0.000 0.225 75 P C 1.541 178.784 177.300 -0.094 0.000 1.156 75 P CA 0.256 63.256 63.100 -0.167 0.000 0.787 75 P CB 0.442 31.831 31.700 -0.518 0.000 0.802 76 V N 1.601 121.428 119.914 -0.146 0.000 2.407 76 V HA -0.176 3.944 4.120 0.000 0.000 0.245 76 V C 2.790 178.851 176.094 -0.055 0.000 1.041 76 V CA 2.019 64.230 62.300 -0.148 0.000 1.040 76 V CB -1.103 30.501 31.823 -0.365 0.000 0.671 76 V HN 0.153 nan 8.190 nan 0.000 0.455 77 R N 0.802 121.282 120.500 -0.034 0.000 2.148 77 R HA -0.067 4.273 4.340 0.000 0.000 0.227 77 R C 2.066 178.438 176.300 0.120 0.000 1.103 77 R CA 1.095 57.216 56.100 0.035 0.000 0.983 77 R CB -0.536 29.779 30.300 0.025 0.000 0.874 77 R HN 0.341 nan 8.270 nan 0.000 0.451 78 K N 1.110 121.596 120.400 0.143 0.000 2.097 78 K HA -0.152 4.168 4.320 0.000 0.000 0.206 78 K C 2.152 178.976 176.600 0.372 0.000 1.049 78 K CA 1.819 58.264 56.287 0.262 0.000 0.933 78 K CB -0.042 32.625 32.500 0.278 0.000 0.717 78 K HN 0.391 nan 8.250 nan 0.000 0.442 79 Q N -0.647 119.324 119.800 0.285 0.000 2.245 79 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 79 Q C 1.805 177.976 176.000 0.286 0.000 0.955 79 Q CA 1.084 57.073 55.803 0.310 0.000 0.870 79 Q CB 0.235 29.166 28.738 0.322 0.000 0.945 79 Q HN 0.297 nan 8.270 nan 0.000 0.461 80 A N 0.287 123.269 122.820 0.269 0.000 1.944 80 A HA 0.197 4.518 4.320 0.000 0.000 0.207 80 A C 0.934 178.632 177.584 0.190 0.000 1.265 80 A CA -0.003 52.183 52.037 0.249 0.000 0.712 80 A CB 0.437 19.587 19.000 0.250 0.000 0.915 80 A HN 0.144 nan 8.150 nan 0.000 0.470 81 I N 1.795 122.468 120.570 0.171 0.000 2.315 81 I HA 0.278 4.448 4.170 0.000 0.000 0.291 81 I C -2.576 173.631 176.117 0.150 0.000 1.006 81 I CA -2.297 59.087 61.300 0.139 0.000 1.265 81 I CB 1.676 39.741 38.000 0.108 0.000 1.387 81 I HN 0.043 nan 8.210 nan 0.000 0.475 82 P HA 0.070 nan 4.420 nan 0.000 0.268 82 P C -0.426 176.922 177.300 0.080 0.000 1.205 82 P CA -0.060 63.112 63.100 0.121 0.000 0.771 82 P CB 0.565 32.318 31.700 0.088 0.000 0.858 83 T N -1.752 112.837 114.554 0.058 0.000 2.924 83 T HA 0.609 4.959 4.350 0.000 0.000 0.291 83 T C 1.090 175.752 174.700 -0.063 0.000 1.045 83 T CA -0.469 61.622 62.100 -0.016 0.000 1.015 83 T CB 1.576 70.406 68.868 -0.063 0.000 1.103 83 T HN 0.205 nan 8.240 nan 0.000 0.496 84 A N 0.986 123.760 122.820 -0.076 0.000 2.076 84 A HA 0.088 4.409 4.320 0.000 0.000 0.220 84 A C 2.163 179.659 177.584 -0.146 0.000 1.160 84 A CA 1.089 53.076 52.037 -0.083 0.000 0.653 84 A CB -1.104 17.859 19.000 -0.062 0.000 0.801 84 A HN 0.854 nan 8.150 nan 0.000 0.455 85 L N -0.736 120.322 121.223 -0.275 0.000 2.265 85 L HA -0.180 4.160 4.340 0.000 0.000 0.215 85 L C 2.111 178.745 176.870 -0.394 0.000 1.117 85 L CA 1.185 55.764 54.840 -0.434 0.000 0.782 85 L CB -0.609 40.976 42.059 -0.790 0.000 0.914 85 L HN 0.475 nan 8.230 nan 0.000 0.441 86 E N -0.051 119.997 120.200 -0.253 0.000 2.409 86 E HA -0.161 4.189 4.350 0.000 0.000 0.198 86 E C 1.496 178.104 176.600 0.014 0.000 1.024 86 E CA 0.505 56.907 56.400 0.003 0.000 0.861 86 E CB 0.102 29.862 29.700 0.099 0.000 0.788 86 E HN 0.313 nan 8.360 nan 0.000 0.521 87 L N 0.458 121.661 121.223 -0.032 0.000 2.592 87 L HA 0.075 4.416 4.340 0.000 0.000 0.227 87 L C -0.143 176.722 176.870 -0.008 0.000 1.127 87 L CA 0.610 55.443 54.840 -0.012 0.000 0.884 87 L CB -0.265 41.781 42.059 -0.021 0.000 1.065 87 L HN -0.054 nan 8.230 nan 0.000 0.457 88 N N 0.348 119.039 118.700 -0.016 0.000 2.420 88 N HA 0.186 4.926 4.740 0.000 0.000 0.249 88 N C -0.273 175.254 175.510 0.028 0.000 1.033 88 N CA -0.258 52.791 53.050 -0.003 0.000 0.944 88 N CB 0.702 39.176 38.487 -0.021 0.000 1.113 88 N HN -0.021 nan 8.380 nan 0.000 0.502 89 K N 1.921 122.336 120.400 0.026 0.000 2.258 89 K HA 0.383 4.703 4.320 0.000 0.000 0.284 89 K C -0.187 176.434 176.600 0.035 0.000 1.051 89 K CA -0.373 55.936 56.287 0.036 0.000 0.923 89 K CB 1.104 33.621 32.500 0.029 0.000 1.046 89 K HN 0.493 nan 8.250 nan 0.000 0.474 90 A N 2.224 125.070 122.820 0.044 0.000 2.304 90 A HA 0.472 4.793 4.320 0.000 0.000 0.271 90 A C 1.161 178.764 177.584 0.032 0.000 1.091 90 A CA 0.140 52.200 52.037 0.039 0.000 0.812 90 A CB 0.622 19.650 19.000 0.047 0.000 1.056 90 A HN 0.867 nan 8.150 nan 0.000 0.489 91 A N 0.739 123.575 122.820 0.026 0.000 1.972 91 A HA 0.163 4.483 4.320 0.000 0.000 0.219 91 A C 2.090 179.688 177.584 0.024 0.000 1.169 91 A CA 2.183 54.233 52.037 0.022 0.000 0.635 91 A CB -0.764 18.246 19.000 0.018 0.000 0.810 91 A HN 1.652 nan 8.150 nan 0.000 0.446 92 A N -0.570 122.267 122.820 0.027 0.000 2.169 92 A HA 0.153 4.473 4.320 0.000 0.000 0.212 92 A C 0.323 177.926 177.584 0.032 0.000 1.153 92 A CA 0.203 52.256 52.037 0.027 0.000 0.756 92 A CB -0.242 18.775 19.000 0.028 0.000 0.813 92 A HN 0.399 nan 8.150 nan 0.000 0.471 93 D N -0.368 120.055 120.400 0.037 0.000 2.382 93 D HA 0.503 5.144 4.640 0.000 0.000 0.240 93 D C -0.331 175.992 176.300 0.038 0.000 1.146 93 D CA 0.712 54.738 54.000 0.043 0.000 0.897 93 D CB 0.845 41.674 40.800 0.049 0.000 1.197 93 D HN 0.205 nan 8.370 nan 0.000 0.432 94 L N 0.840 122.087 121.223 0.040 0.000 2.424 94 L HA 0.241 4.582 4.340 0.000 0.000 0.258 94 L C 1.364 178.256 176.870 0.036 0.000 0.995 94 L CA -0.708 54.155 54.840 0.039 0.000 0.821 94 L CB 2.291 44.379 42.059 0.049 0.000 1.383 94 L HN 0.351 nan 8.230 nan 0.000 0.410 95 E N 0.594 120.810 120.200 0.027 0.000 2.051 95 E HA -0.208 4.142 4.350 0.000 0.000 0.192 95 E C 0.040 176.652 176.600 0.022 0.000 0.991 95 E CA 1.459 57.873 56.400 0.022 0.000 0.799 95 E CB 0.347 30.052 29.700 0.010 0.000 0.748 95 E HN 0.594 nan 8.360 nan 0.000 0.449 96 D N -0.606 119.806 120.400 0.019 0.000 2.502 96 D HA 0.125 4.765 4.640 0.000 0.000 0.301 96 D C -1.984 174.364 176.300 0.081 0.000 1.202 96 D CA -2.068 51.944 54.000 0.020 0.000 0.878 96 D CB 1.187 41.971 40.800 -0.027 0.000 1.062 96 D HN 0.006 nan 8.370 nan 0.000 0.499 97 P HA -0.063 nan 4.420 nan 0.000 0.222 97 P C 1.120 178.457 177.300 0.061 0.000 1.147 97 P CA 0.573 63.715 63.100 0.070 0.000 0.790 97 P CB 0.443 32.159 31.700 0.028 0.000 0.780 98 L N -2.407 118.847 121.223 0.052 0.000 2.667 98 L HA 0.241 4.581 4.340 0.000 0.000 0.232 98 L C 0.251 177.167 176.870 0.077 0.000 1.138 98 L CA -0.178 54.666 54.840 0.005 0.000 0.921 98 L CB -1.130 40.907 42.059 -0.037 0.000 1.180 98 L HN -0.003 nan 8.230 nan 0.000 0.487 99 H N -0.160 118.866 119.070 -0.074 0.000 2.862 99 H HA -0.195 4.361 4.556 0.000 0.000 0.290 99 H C 1.400 176.673 175.328 -0.093 0.000 1.211 99 H CA 0.731 56.732 56.048 -0.078 0.000 1.140 99 H CB -1.715 27.999 29.762 -0.079 0.000 1.341 99 H HN 0.436 nan 8.280 nan 0.000 0.392 100 E N -0.247 119.944 120.200 -0.015 0.000 2.150 100 E HA -0.122 4.228 4.350 0.000 0.000 0.193 100 E C 1.286 177.825 176.600 -0.102 0.000 0.985 100 E CA 1.247 57.605 56.400 -0.071 0.000 0.814 100 E CB 0.130 29.772 29.700 -0.096 0.000 0.752 100 E HN 0.520 nan 8.360 nan 0.000 0.466 101 D N -0.688 119.644 120.400 -0.112 0.000 2.333 101 D HA -0.025 4.615 4.640 0.000 0.000 0.208 101 D C 1.514 177.739 176.300 -0.125 0.000 0.984 101 D CA 0.709 54.635 54.000 -0.124 0.000 0.873 101 D CB 0.058 40.789 40.800 -0.115 0.000 0.935 101 D HN 0.052 nan 8.370 nan 0.000 0.521 102 T N 0.607 115.075 114.554 -0.143 0.000 2.894 102 T HA -0.046 4.304 4.350 0.000 0.000 0.258 102 T C 0.654 175.304 174.700 -0.083 0.000 1.043 102 T CA 0.588 62.604 62.100 -0.141 0.000 1.141 102 T CB 0.043 68.760 68.868 -0.253 0.000 0.873 102 T HN -0.014 nan 8.240 nan 0.000 0.449 103 D N 2.206 122.570 120.400 -0.060 0.000 3.060 103 D HA 0.231 4.871 4.640 0.000 0.000 0.245 103 D C -0.313 175.943 176.300 -0.074 0.000 1.274 103 D CA 0.162 54.128 54.000 -0.056 0.000 0.864 103 D CB -0.025 40.744 40.800 -0.051 0.000 1.073 103 D HN 0.159 nan 8.370 nan 0.000 0.473 104 S N 0.990 116.632 115.700 -0.096 0.000 2.733 104 S HA 0.354 4.824 4.470 0.000 0.000 0.307 104 S C -1.707 172.800 174.600 -0.156 0.000 1.127 104 S CA -1.363 56.759 58.200 -0.130 0.000 1.097 104 S CB 1.392 64.517 63.200 -0.125 0.000 1.003 104 S HN -0.134 nan 8.310 nan 0.000 0.477 105 P HA 0.030 nan 4.420 nan 0.000 0.219 105 P C 0.167 177.337 177.300 -0.217 0.000 1.150 105 P CA 0.864 63.797 63.100 -0.279 0.000 0.814 105 P CB -0.156 31.149 31.700 -0.657 0.000 0.787 106 V N -6.116 113.655 119.914 -0.237 0.000 2.971 106 V HA 0.562 4.682 4.120 0.000 0.000 0.309 106 V C -3.098 172.930 176.094 -0.110 0.000 1.130 106 V CA -3.382 58.842 62.300 -0.127 0.000 0.964 106 V CB 1.295 33.069 31.823 -0.081 0.000 1.029 106 V HN -0.327 nan 8.190 nan 0.000 0.427 107 P HA 0.281 nan 4.420 nan 0.000 0.261 107 P C 1.072 178.329 177.300 -0.070 0.000 1.173 107 P CA 2.077 65.139 63.100 -0.063 0.000 0.760 107 P CB 0.543 32.225 31.700 -0.029 0.000 0.783 108 G N 2.028 110.764 108.800 -0.107 0.000 2.217 108 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 108 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 108 G C -0.302 174.521 174.900 -0.130 0.000 0.990 108 G CA -0.267 44.758 45.100 -0.125 0.000 0.627 108 G HN 0.601 nan 8.290 nan 0.000 0.522 109 L N 2.368 123.514 121.223 -0.128 0.000 2.333 109 L HA 0.755 5.095 4.340 0.000 0.000 0.280 109 L C -0.544 176.242 176.870 -0.140 0.000 1.004 109 L CA -0.021 54.743 54.840 -0.126 0.000 0.820 109 L CB 1.415 43.389 42.059 -0.142 0.000 1.247 109 L HN 0.073 nan 8.230 nan 0.000 0.416 110 T N 4.136 118.632 114.554 -0.097 0.000 2.771 110 T HA 0.322 4.672 4.350 0.000 0.000 0.281 110 T C -0.461 174.252 174.700 0.022 0.000 0.982 110 T CA -0.090 61.972 62.100 -0.063 0.000 0.978 110 T CB 0.439 69.268 68.868 -0.065 0.000 0.930 110 T HN 0.550 nan 8.240 nan 0.000 0.447 111 H N 2.780 121.795 119.070 -0.091 0.000 2.697 111 H HA 0.392 4.949 4.556 0.000 0.000 0.270 111 H C 1.044 176.351 175.328 -0.035 0.000 1.188 111 H CA -0.711 55.328 56.048 -0.016 0.000 1.322 111 H CB 0.422 30.204 29.762 0.033 0.000 1.405 111 H HN 0.608 nan 8.280 nan 0.000 0.502 112 R N 3.293 123.857 120.500 0.107 0.000 2.102 112 R HA 0.088 4.428 4.340 0.000 0.000 0.208 112 R C -0.371 175.863 176.300 -0.109 0.000 1.131 112 R CA 0.222 56.237 56.100 -0.142 0.000 1.054 112 R CB 0.216 30.280 30.300 -0.393 0.000 0.954 112 R HN 0.404 nan 8.270 nan 0.000 0.465 113 Y N 0.566 120.948 120.300 0.137 0.000 2.298 113 Y HA 0.213 4.764 4.550 0.000 0.000 0.329 113 Y C -1.504 174.494 175.900 0.162 0.000 1.293 113 Y CA -2.439 55.727 58.100 0.110 0.000 1.388 113 Y CB 0.615 39.137 38.460 0.104 0.000 1.309 113 Y HN 0.072 nan 8.280 nan 0.000 0.544 114 P HA -0.181 nan 4.420 nan 0.000 0.215 114 P C 0.396 177.887 177.300 0.319 0.000 1.157 114 P CA 2.010 65.247 63.100 0.230 0.000 0.868 114 P CB 0.187 31.976 31.700 0.148 0.000 0.788 115 D N -1.740 118.800 120.400 0.233 0.000 2.440 115 D HA 0.047 4.687 4.640 0.000 0.000 0.216 115 D C 0.422 176.781 176.300 0.098 0.000 1.150 115 D CA -0.198 53.886 54.000 0.141 0.000 0.832 115 D CB 0.065 40.906 40.800 0.068 0.000 0.992 115 D HN 0.248 nan 8.370 nan 0.000 0.502 116 R N -1.810 118.774 120.500 0.140 0.000 2.716 116 R HA 0.733 5.073 4.340 0.000 0.000 0.271 116 R C -2.076 174.274 176.300 0.082 0.000 1.028 116 R CA -0.983 55.161 56.100 0.075 0.000 0.883 116 R CB 1.395 31.736 30.300 0.068 0.000 1.250 116 R HN -0.120 nan 8.270 nan 0.000 0.465 117 V N 1.479 121.417 119.914 0.038 0.000 3.012 117 V HA 0.445 4.565 4.120 0.000 0.000 0.307 117 V C -1.473 174.646 176.094 0.043 0.000 1.166 117 V CA -0.970 61.334 62.300 0.008 0.000 0.974 117 V CB 2.448 34.218 31.823 -0.088 0.000 1.040 117 V HN 0.691 nan 8.190 nan 0.000 0.428 118 L N 4.941 126.185 121.223 0.034 0.000 2.296 118 L HA 0.642 4.982 4.340 0.000 0.000 0.286 118 L C -1.017 175.843 176.870 -0.017 0.000 1.023 118 L CA 0.117 54.968 54.840 0.019 0.000 0.812 118 L CB 1.188 43.254 42.059 0.011 0.000 1.223 118 L HN 0.630 nan 8.230 nan 0.000 0.421 119 L N 6.084 127.302 121.223 -0.009 0.000 2.316 119 L HA 0.397 4.737 4.340 0.000 0.000 0.280 119 L C -1.276 175.588 176.870 -0.011 0.000 1.006 119 L CA -0.930 53.900 54.840 -0.016 0.000 0.836 119 L CB 1.442 43.502 42.059 0.002 0.000 1.221 119 L HN 0.530 nan 8.230 nan 0.000 0.418 120 L N 6.241 127.439 121.223 -0.042 0.000 2.385 120 L HA 0.145 4.485 4.340 0.000 0.000 0.281 120 L C 1.032 177.945 176.870 0.072 0.000 1.106 120 L CA 0.610 55.444 54.840 -0.010 0.000 0.856 120 L CB 0.906 42.849 42.059 -0.194 0.000 1.186 120 L HN 0.613 nan 8.230 nan 0.000 0.453 121 I N -1.007 119.621 120.570 0.097 0.000 3.941 121 I HA 0.260 4.430 4.170 0.000 0.000 0.321 121 I C 0.056 176.242 176.117 0.115 0.000 1.284 121 I CA 0.196 61.550 61.300 0.091 0.000 1.226 121 I CB 0.333 38.367 38.000 0.057 0.000 1.045 121 I HN 0.498 nan 8.210 nan 0.000 0.420 122 T N 0.329 114.979 114.554 0.161 0.000 2.821 122 T HA 0.394 4.744 4.350 0.000 0.000 0.306 122 T C -1.197 173.587 174.700 0.140 0.000 1.313 122 T CA -0.748 61.422 62.100 0.117 0.000 1.012 122 T CB 2.198 71.100 68.868 0.056 0.000 1.298 122 T HN 0.324 nan 8.240 nan 0.000 0.502 129 C N 3.880 123.140 119.300 -0.067 0.000 2.592 129 C HA 0.064 4.524 4.460 0.000 0.000 0.408 129 C C 1.887 176.780 174.990 -0.162 0.000 1.436 129 C CA -0.539 58.350 59.018 -0.216 0.000 1.595 129 C CB 0.014 27.423 27.740 -0.551 0.000 2.487 129 C HN 0.821 nan 8.230 nan 0.000 0.610 130 R N 2.242 122.756 120.500 0.024 0.000 2.159 130 R HA -0.106 4.234 4.340 0.000 0.000 0.237 130 R C 1.885 178.277 176.300 0.153 0.000 1.131 130 R CA 1.358 57.568 56.100 0.184 0.000 0.982 130 R CB -0.657 29.890 30.300 0.413 0.000 0.868 130 R HN 0.937 nan 8.270 nan 0.000 0.453 131 H N -2.421 116.559 119.070 -0.150 0.000 2.526 131 H HA 0.149 4.705 4.556 0.000 0.000 0.274 131 H C 0.014 175.288 175.328 -0.091 0.000 0.999 131 H CA -0.487 55.366 56.048 -0.325 0.000 1.157 131 H CB -0.863 28.368 29.762 -0.885 0.000 1.407 131 H HN -0.052 nan 8.280 nan 0.000 0.568 132 C N 4.291 123.418 119.300 -0.288 0.000 2.271 132 C HA -0.088 4.372 4.460 0.000 0.000 0.397 132 C C 2.111 177.084 174.990 -0.029 0.000 1.533 132 C CA 0.928 59.856 59.018 -0.151 0.000 1.433 132 C CB -0.904 26.799 27.740 -0.062 0.000 2.511 132 C HN 0.737 nan 8.230 nan 0.000 0.610 133 T N 4.013 118.549 114.554 -0.029 0.000 2.720 133 T HA -0.228 4.122 4.350 0.000 0.000 0.268 133 T C 1.605 176.308 174.700 0.005 0.000 1.037 133 T CA 1.387 63.476 62.100 -0.019 0.000 1.144 133 T CB -0.159 68.666 68.868 -0.072 0.000 0.864 133 T HN 0.770 nan 8.240 nan 0.000 0.444 134 R N 1.662 122.173 120.500 0.018 0.000 2.555 134 R HA 0.182 4.522 4.340 0.000 0.000 0.272 134 R C 2.147 178.515 176.300 0.112 0.000 1.089 134 R CA -0.254 55.891 56.100 0.076 0.000 1.126 134 R CB -0.126 30.241 30.300 0.111 0.000 1.250 134 R HN 0.453 nan 8.270 nan 0.000 0.551 135 R N 0.403 120.940 120.500 0.062 0.000 2.285 135 R HA -0.145 4.195 4.340 0.000 0.000 0.213 135 R C 1.229 177.551 176.300 0.036 0.000 1.068 135 R CA 1.218 57.340 56.100 0.037 0.000 1.004 135 R CB -0.285 30.033 30.300 0.030 0.000 0.873 135 R HN 0.274 nan 8.270 nan 0.000 0.467 136 R N -0.301 120.242 120.500 0.071 0.000 2.189 136 R HA -0.074 4.266 4.340 0.000 0.000 0.218 136 R C 1.263 177.634 176.300 0.118 0.000 1.074 136 R CA 1.242 57.385 56.100 0.071 0.000 0.991 136 R CB -0.301 30.040 30.300 0.068 0.000 0.883 136 R HN 0.384 nan 8.270 nan 0.000 0.457 137 F N 1.105 121.037 119.950 -0.029 0.000 2.537 137 F HA 0.457 4.985 4.527 0.000 0.000 0.275 137 F C 0.535 176.322 175.800 -0.021 0.000 0.947 137 F CA 0.118 58.103 58.000 -0.024 0.000 1.238 137 F CB 0.136 39.126 39.000 -0.017 0.000 1.071 137 F HN 0.020 nan 8.300 nan 0.000 0.749 138 A N 0.960 123.713 122.820 -0.112 0.000 2.567 138 A HA 0.340 4.660 4.320 0.000 0.000 0.240 138 A C 1.474 178.887 177.584 -0.285 0.000 1.053 138 A CA 0.875 52.813 52.037 -0.164 0.000 0.755 138 A CB -1.309 17.751 19.000 0.099 0.000 0.978 138 A HN 1.605 nan 8.150 nan 0.000 0.507 139 G N 1.214 109.838 108.800 -0.293 0.000 2.184 139 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 139 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 139 G C 0.955 175.645 174.900 -0.351 0.000 0.975 139 G CA 0.764 45.563 45.100 -0.501 0.000 0.642 139 G HN 0.754 nan 8.290 nan 0.000 0.536 140 Q N 0.562 120.172 119.800 -0.317 0.000 2.045 140 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 140 Q C 2.906 178.806 176.000 -0.166 0.000 0.991 140 Q CA 2.556 58.229 55.803 -0.217 0.000 0.851 140 Q CB -0.477 28.149 28.738 -0.187 0.000 0.911 140 Q HN 1.038 nan 8.270 nan 0.000 0.418 141 S N -1.249 114.352 115.700 -0.165 0.000 2.512 141 S HA 0.049 4.519 4.470 0.000 0.000 0.216 141 S C 0.264 174.819 174.600 -0.075 0.000 1.006 141 S CA 0.551 58.690 58.200 -0.102 0.000 0.915 141 S CB 0.458 63.611 63.200 -0.079 0.000 0.824 141 S HN 0.288 nan 8.310 nan 0.000 0.497 142 D N 0.988 121.342 120.400 -0.077 0.000 2.699 142 D HA -0.142 4.498 4.640 0.000 0.000 0.239 142 D C -0.687 175.618 176.300 0.009 0.000 1.136 142 D CA 1.261 55.273 54.000 0.020 0.000 0.668 142 D CB -1.326 39.499 40.800 0.043 0.000 1.060 142 D HN 0.592 nan 8.370 nan 0.000 0.429 143 D N -1.696 118.691 120.400 -0.021 0.000 2.671 143 D HA 0.431 5.071 4.640 0.000 0.000 0.273 143 D C -0.383 175.911 176.300 -0.011 0.000 1.264 143 D CA -0.296 53.697 54.000 -0.010 0.000 0.788 143 D CB 1.127 41.918 40.800 -0.014 0.000 1.324 143 D HN -0.063 nan 8.370 nan 0.000 0.424 149 R N 0.986 121.509 120.500 0.038 0.000 2.073 149 R HA 0.124 4.464 4.340 0.000 0.000 0.229 149 R C 2.351 178.675 176.300 0.039 0.000 1.120 149 R CA 1.521 57.642 56.100 0.035 0.000 0.967 149 R CB -0.189 30.133 30.300 0.037 0.000 0.862 149 R HN 0.134 nan 8.270 nan 0.000 0.436 150 I N 1.052 121.652 120.570 0.051 0.000 2.286 150 I HA -0.258 3.912 4.170 0.000 0.000 0.248 150 I C 1.695 177.850 176.117 0.062 0.000 1.115 150 I CA 1.147 62.481 61.300 0.056 0.000 1.392 150 I CB -0.298 37.746 38.000 0.073 0.000 1.065 150 I HN 0.158 nan 8.210 nan 0.000 0.418 151 D N 1.162 121.608 120.400 0.076 0.000 2.144 151 D HA -0.161 4.480 4.640 0.000 0.000 0.199 151 D C 2.170 178.506 176.300 0.060 0.000 0.984 151 D CA 1.162 55.207 54.000 0.075 0.000 0.834 151 D CB -0.102 40.753 40.800 0.091 0.000 0.955 151 D HN 0.313 nan 8.370 nan 0.000 0.465 152 K N 0.426 120.859 120.400 0.055 0.000 2.097 152 K HA -0.057 4.264 4.320 0.000 0.000 0.206 152 K C 2.052 178.699 176.600 0.077 0.000 1.049 152 K CA 1.057 57.379 56.287 0.058 0.000 0.933 152 K CB 0.007 32.533 32.500 0.043 0.000 0.717 152 K HN 0.025 nan 8.250 nan 0.000 0.442 153 A N 1.309 124.165 122.820 0.061 0.000 1.929 153 A HA -0.074 4.246 4.320 0.000 0.000 0.216 153 A C 2.079 179.729 177.584 0.109 0.000 1.176 153 A CA 0.948 53.027 52.037 0.071 0.000 0.628 153 A CB -0.411 18.604 19.000 0.025 0.000 0.816 153 A HN 0.137 nan 8.150 nan 0.000 0.444 154 I N 0.163 120.773 120.570 0.068 0.000 2.286 154 I HA -0.248 3.923 4.170 0.000 0.000 0.248 154 I C 1.764 177.915 176.117 0.056 0.000 1.115 154 I CA 1.380 62.707 61.300 0.044 0.000 1.392 154 I CB -0.384 37.617 38.000 0.003 0.000 1.065 154 I HN 0.230 nan 8.210 nan 0.000 0.418 155 D N 0.041 120.483 120.400 0.070 0.000 2.123 155 D HA -0.254 4.386 4.640 0.000 0.000 0.196 155 D C 1.903 178.256 176.300 0.088 0.000 0.992 155 D CA 1.428 55.468 54.000 0.066 0.000 0.833 155 D CB -0.453 40.388 40.800 0.068 0.000 0.954 155 D HN 0.393 nan 8.370 nan 0.000 0.455 156 Y N 1.306 121.618 120.300 0.020 0.000 2.114 156 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 156 Y C 2.245 178.167 175.900 0.037 0.000 1.143 156 Y CA 1.420 59.537 58.100 0.027 0.000 1.135 156 Y CB -0.423 38.050 38.460 0.023 0.000 0.980 156 Y HN -0.109 nan 8.280 nan 0.000 0.499 157 I N 0.263 120.914 120.570 0.135 0.000 2.248 157 I HA -0.363 3.807 4.170 0.000 0.000 0.248 157 I C 2.773 178.938 176.117 0.080 0.000 1.107 157 I CA 1.766 63.104 61.300 0.064 0.000 1.373 157 I CB -0.476 37.578 38.000 0.089 0.000 1.055 157 I HN 0.217 nan 8.210 nan 0.000 0.418 158 R N 1.163 121.685 120.500 0.037 0.000 2.075 158 R HA -0.122 4.218 4.340 0.000 0.000 0.232 158 R C 1.593 177.950 176.300 0.094 0.000 1.126 158 R CA 1.704 57.837 56.100 0.054 0.000 0.963 158 R CB -0.236 30.065 30.300 0.001 0.000 0.858 158 R HN 0.472 nan 8.270 nan 0.000 0.435 159 N N -0.571 118.109 118.700 -0.033 0.000 2.461 159 N HA -0.072 4.668 4.740 0.000 0.000 0.188 159 N C -0.275 175.120 175.510 -0.192 0.000 1.134 159 N CA 0.463 53.460 53.050 -0.090 0.000 0.878 159 N CB 0.554 38.979 38.487 -0.105 0.000 0.972 159 N HN 0.019 nan 8.380 nan 0.000 0.456 160 T N -0.036 114.372 114.554 -0.244 0.000 3.141 160 T HA 0.292 4.642 4.350 0.000 0.000 0.377 160 T C -2.431 172.015 174.700 -0.424 0.000 1.258 160 T CA -2.183 59.716 62.100 -0.335 0.000 1.263 160 T CB 0.895 69.454 68.868 -0.516 0.000 1.066 160 T HN -0.175 nan 8.240 nan 0.000 0.546 161 P HA -0.118 nan 4.420 nan 0.000 0.223 161 P C 1.389 178.384 177.300 -0.510 0.000 1.144 161 P CA 0.809 63.357 63.100 -0.920 0.000 0.783 161 P CB 0.049 31.491 31.700 -0.430 0.000 0.771 162 Q N -0.650 119.001 119.800 -0.248 0.000 2.472 162 Q HA 0.017 4.357 4.340 0.000 0.000 0.208 162 Q C 0.007 175.991 176.000 -0.027 0.000 0.958 162 Q CA 0.533 56.286 55.803 -0.083 0.000 0.932 162 Q CB -0.288 28.454 28.738 0.006 0.000 1.007 162 Q HN 0.016 nan 8.270 nan 0.000 0.508 163 V N 3.495 123.375 119.914 -0.056 0.000 2.372 163 V HA 0.110 4.230 4.120 0.000 0.000 0.261 163 V C 0.891 177.047 176.094 0.102 0.000 1.055 163 V CA -0.212 62.096 62.300 0.013 0.000 0.930 163 V CB 0.624 32.435 31.823 -0.019 0.000 1.031 163 V HN 0.474 nan 8.190 nan 0.000 0.479 164 R N 1.940 122.477 120.500 0.062 0.000 2.334 164 R HA 0.329 4.670 4.340 0.000 0.000 0.212 164 R C -0.013 176.301 176.300 0.023 0.000 0.897 164 R CA -0.249 55.888 56.100 0.062 0.000 1.056 164 R CB 0.538 30.859 30.300 0.035 0.000 1.046 164 R HN 0.545 nan 8.270 nan 0.000 0.513 165 D N 0.794 121.200 120.400 0.010 0.000 2.788 165 D HA 0.243 4.883 4.640 0.000 0.000 0.247 165 D C -1.461 174.841 176.300 0.002 0.000 1.236 165 D CA -0.682 53.309 54.000 -0.014 0.000 0.898 165 D CB 2.424 43.197 40.800 -0.045 0.000 1.401 165 D HN -0.092 nan 8.370 nan 0.000 0.549 166 V N 4.733 124.650 119.914 0.005 0.000 2.444 166 V HA 0.373 4.493 4.120 0.000 0.000 0.294 166 V C 0.114 176.220 176.094 0.021 0.000 1.022 166 V CA -0.841 61.465 62.300 0.012 0.000 0.850 166 V CB 1.806 33.632 31.823 0.004 0.000 0.992 166 V HN 0.550 nan 8.190 nan 0.000 0.426 167 L N 6.222 127.465 121.223 0.033 0.000 2.257 167 L HA 0.539 4.879 4.340 0.000 0.000 0.290 167 L C -0.732 176.160 176.870 0.037 0.000 1.044 167 L CA -0.488 54.380 54.840 0.047 0.000 0.810 167 L CB 1.038 43.139 42.059 0.071 0.000 1.193 167 L HN 0.552 nan 8.230 nan 0.000 0.425 168 L N 4.830 126.073 121.223 0.034 0.000 2.265 168 L HA 0.405 4.745 4.340 0.000 0.000 0.288 168 L C 0.214 177.106 176.870 0.037 0.000 1.058 168 L CA 0.198 55.054 54.840 0.027 0.000 0.809 168 L CB 1.396 43.464 42.059 0.015 0.000 1.179 168 L HN 0.640 nan 8.230 nan 0.000 0.429 169 S N 1.429 117.153 115.700 0.040 0.000 3.070 169 S HA 0.947 5.418 4.470 0.000 0.000 0.320 169 S C -0.201 174.445 174.600 0.077 0.000 1.215 169 S CA 0.264 58.495 58.200 0.051 0.000 0.956 169 S CB 1.661 64.890 63.200 0.048 0.000 1.337 169 S HN 0.868 nan 8.310 nan 0.000 0.639 170 G N 0.174 109.042 108.800 0.114 0.000 2.419 170 G HA2 0.349 4.309 3.960 0.000 0.000 0.061 170 G HA3 0.349 4.309 3.960 0.000 0.000 0.061 170 G C 0.741 175.837 174.900 0.327 0.000 0.907 170 G CA 0.667 45.918 45.100 0.252 0.000 1.174 170 G HN 1.293 nan 8.290 nan 0.000 0.468 171 G N -0.075 108.908 108.800 0.305 0.000 2.713 171 G HA2 0.320 4.280 3.960 0.000 0.000 0.170 171 G HA3 0.320 4.280 3.960 0.000 0.000 0.170 171 G C -0.319 174.623 174.900 0.069 0.000 1.724 171 G CA 1.328 46.510 45.100 0.136 0.000 0.892 171 G HN 0.599 nan 8.290 nan 0.000 0.376 172 D N 0.120 120.526 120.400 0.010 0.000 2.414 172 D HA 0.514 5.155 4.640 0.000 0.000 0.232 172 D C 1.126 177.407 176.300 -0.031 0.000 1.070 172 D CA -0.040 53.940 54.000 -0.033 0.000 0.839 172 D CB 1.580 42.319 40.800 -0.103 0.000 1.079 172 D HN 0.194 nan 8.370 nan 0.000 0.521 173 A N 4.132 126.942 122.820 -0.017 0.000 2.070 173 A HA -0.063 4.257 4.320 0.000 0.000 0.220 173 A C 1.879 179.425 177.584 -0.063 0.000 1.159 173 A CA 0.806 52.832 52.037 -0.018 0.000 0.656 173 A CB -0.177 18.823 19.000 -0.000 0.000 0.800 173 A HN 0.696 nan 8.150 nan 0.000 0.453 174 L N -0.313 120.843 121.223 -0.112 0.000 2.611 174 L HA 0.146 4.487 4.340 0.000 0.000 0.229 174 L C 0.689 177.391 176.870 -0.281 0.000 1.137 174 L CA -0.272 54.450 54.840 -0.198 0.000 0.901 174 L CB 0.028 41.946 42.059 -0.236 0.000 1.098 174 L HN 0.225 nan 8.230 nan 0.000 0.456 175 L N 0.830 121.950 121.223 -0.172 0.000 2.779 175 L HA 0.257 4.597 4.340 0.000 0.000 0.239 175 L C -0.064 176.796 176.870 -0.015 0.000 1.245 175 L CA 0.407 55.179 54.840 -0.113 0.000 1.064 175 L CB 0.182 42.203 42.059 -0.063 0.000 1.350 175 L HN -0.009 nan 8.230 nan 0.000 0.455 176 V N -0.881 119.006 119.914 -0.046 0.000 2.962 176 V HA 0.399 4.519 4.120 0.000 0.000 0.313 176 V C 0.324 176.446 176.094 0.047 0.000 1.099 176 V CA -0.679 61.636 62.300 0.025 0.000 0.971 176 V CB 2.775 34.602 31.823 0.006 0.000 1.028 176 V HN 0.511 nan 8.190 nan 0.000 0.430 177 S N 2.357 118.126 115.700 0.114 0.000 2.576 177 S HA 0.069 4.539 4.470 0.000 0.000 0.272 177 S C 0.733 175.380 174.600 0.079 0.000 1.352 177 S CA 0.031 58.323 58.200 0.153 0.000 1.021 177 S CB 0.592 63.869 63.200 0.128 0.000 0.887 177 S HN 0.736 nan 8.310 nan 0.000 0.542 178 D N 1.382 121.837 120.400 0.092 0.000 2.149 178 D HA -0.086 4.555 4.640 0.000 0.000 0.198 178 D C 1.783 178.116 176.300 0.055 0.000 0.990 178 D CA 1.632 55.664 54.000 0.053 0.000 0.839 178 D CB -0.344 40.496 40.800 0.067 0.000 0.948 178 D HN 0.734 nan 8.370 nan 0.000 0.460 179 E N -0.283 119.956 120.200 0.065 0.000 2.106 179 E HA -0.070 4.281 4.350 0.000 0.000 0.192 179 E C 2.140 178.782 176.600 0.071 0.000 0.984 179 E CA 0.996 57.435 56.400 0.065 0.000 0.806 179 E CB -0.476 29.254 29.700 0.050 0.000 0.750 179 E HN 0.181 nan 8.360 nan 0.000 0.458 180 T N 1.150 115.736 114.554 0.054 0.000 2.737 180 T HA -0.040 4.311 4.350 0.000 0.000 0.265 180 T C 1.787 176.537 174.700 0.083 0.000 1.038 180 T CA 0.565 62.697 62.100 0.054 0.000 1.144 180 T CB -0.235 68.651 68.868 0.031 0.000 0.866 180 T HN 0.070 nan 8.240 nan 0.000 0.434 181 L N 0.856 122.103 121.223 0.040 0.000 1.989 181 L HA -0.152 4.188 4.340 0.000 0.000 0.211 181 L C 2.781 179.634 176.870 -0.028 0.000 1.071 181 L CA 1.952 56.794 54.840 0.004 0.000 0.749 181 L CB -0.469 41.577 42.059 -0.021 0.000 0.890 181 L HN 0.407 nan 8.230 nan 0.000 0.431 182 E N -0.981 119.212 120.200 -0.011 0.000 2.118 182 E HA -0.325 4.025 4.350 0.000 0.000 0.195 182 E C 2.146 178.695 176.600 -0.086 0.000 0.992 182 E CA 1.522 57.879 56.400 -0.073 0.000 0.804 182 E CB -0.373 29.357 29.700 0.050 0.000 0.741 182 E HN 0.521 nan 8.360 nan 0.000 0.458 183 Y N 0.945 121.196 120.300 -0.082 0.000 2.128 183 Y HA -0.242 4.309 4.550 0.000 0.000 0.284 183 Y C 1.887 177.730 175.900 -0.096 0.000 1.154 183 Y CA 2.147 60.206 58.100 -0.067 0.000 1.149 183 Y CB -0.080 38.360 38.460 -0.032 0.000 0.976 183 Y HN 0.056 nan 8.280 nan 0.000 0.505 184 I N -0.323 120.229 120.570 -0.031 0.000 2.193 184 I HA -0.297 3.874 4.170 0.000 0.000 0.240 184 I C 2.298 178.285 176.117 -0.217 0.000 1.084 184 I CA 1.404 62.640 61.300 -0.107 0.000 1.365 184 I CB -0.426 37.578 38.000 0.006 0.000 1.064 184 I HN 0.215 nan 8.210 nan 0.000 0.410 185 I N 1.091 121.505 120.570 -0.260 0.000 2.127 185 I HA -0.332 3.839 4.170 0.000 0.000 0.241 185 I C 2.842 178.666 176.117 -0.489 0.000 1.075 185 I CA 1.597 62.672 61.300 -0.375 0.000 1.334 185 I CB -0.585 37.122 38.000 -0.489 0.000 1.040 185 I HN 0.207 nan 8.210 nan 0.000 0.405 186 A N 0.468 122.920 122.820 -0.612 0.000 1.940 186 A HA -0.267 4.053 4.320 0.000 0.000 0.219 186 A C 2.322 179.761 177.584 -0.242 0.000 1.176 186 A CA 1.937 53.743 52.037 -0.385 0.000 0.631 186 A CB -0.518 18.363 19.000 -0.198 0.000 0.814 186 A HN 0.310 nan 8.150 nan 0.000 0.446 187 K N -0.506 119.698 120.400 -0.326 0.000 2.097 187 K HA -0.031 4.290 4.320 0.000 0.000 0.206 187 K C 1.779 178.267 176.600 -0.188 0.000 1.049 187 K CA 1.304 57.419 56.287 -0.286 0.000 0.933 187 K CB -0.302 31.963 32.500 -0.392 0.000 0.717 187 K HN 0.510 nan 8.250 nan 0.000 0.442 188 L N 0.240 121.356 121.223 -0.179 0.000 2.093 188 L HA -0.109 4.231 4.340 0.000 0.000 0.208 188 L C 2.111 178.913 176.870 -0.113 0.000 1.085 188 L CA 0.905 55.666 54.840 -0.131 0.000 0.755 188 L CB -0.210 41.783 42.059 -0.109 0.000 0.904 188 L HN 0.072 nan 8.230 nan 0.000 0.435 189 R N -0.024 120.420 120.500 -0.093 0.000 2.323 189 R HA -0.094 4.246 4.340 0.000 0.000 0.198 189 R C 1.486 177.766 176.300 -0.034 0.000 0.988 189 R CA 0.400 56.486 56.100 -0.024 0.000 1.041 189 R CB -0.026 30.325 30.300 0.085 0.000 0.926 189 R HN 0.288 nan 8.270 nan 0.000 0.476 190 E N 0.553 120.710 120.200 -0.071 0.000 2.435 190 E HA 0.082 4.432 4.350 0.000 0.000 0.195 190 E C -0.017 176.525 176.600 -0.097 0.000 1.029 190 E CA 0.329 56.688 56.400 -0.069 0.000 0.865 190 E CB 0.266 29.916 29.700 -0.084 0.000 0.833 190 E HN 0.175 nan 8.360 nan 0.000 0.510 191 I N 1.385 121.868 120.570 -0.145 0.000 2.297 191 I HA 0.150 4.320 4.170 0.000 0.000 0.291 191 I C -1.748 174.207 176.117 -0.270 0.000 1.033 191 I CA -1.872 59.273 61.300 -0.257 0.000 1.253 191 I CB 1.450 39.233 38.000 -0.362 0.000 1.396 191 I HN -0.091 nan 8.210 nan 0.000 0.476 192 P HA -0.197 nan 4.420 nan 0.000 0.218 192 P C 1.184 178.451 177.300 -0.056 0.000 1.148 192 P CA 1.464 64.514 63.100 -0.084 0.000 0.822 192 P CB -0.082 31.607 31.700 -0.019 0.000 0.784 193 H N -2.611 116.452 119.070 -0.011 0.000 2.548 193 H HA 0.153 4.709 4.556 0.000 0.000 0.265 193 H C 0.073 175.394 175.328 -0.012 0.000 0.969 193 H CA 0.007 56.048 56.048 -0.012 0.000 1.155 193 H CB -0.446 29.305 29.762 -0.019 0.000 1.394 193 H HN -0.109 nan 8.280 nan 0.000 0.570 194 V N 3.079 122.918 119.914 -0.125 0.000 2.397 194 V HA -0.033 4.088 4.120 0.000 0.000 0.262 194 V C 0.708 176.802 176.094 -0.000 0.000 1.047 194 V CA 0.327 62.604 62.300 -0.037 0.000 1.003 194 V CB 1.004 32.769 31.823 -0.097 0.000 1.037 194 V HN 0.445 nan 8.190 nan 0.000 0.480 195 E N 4.353 124.569 120.200 0.026 0.000 2.057 195 E HA 0.142 4.492 4.350 0.000 0.000 0.190 195 E C 0.136 176.761 176.600 0.041 0.000 0.969 195 E CA 0.593 57.011 56.400 0.031 0.000 0.812 195 E CB 0.363 30.077 29.700 0.024 0.000 0.777 195 E HN 0.460 nan 8.360 nan 0.000 0.455 196 I N 1.934 122.516 120.570 0.020 0.000 2.433 196 I HA 0.230 4.400 4.170 0.000 0.000 0.292 196 I C -0.268 175.873 176.117 0.040 0.000 1.001 196 I CA -0.792 60.529 61.300 0.034 0.000 1.119 196 I CB 1.664 39.615 38.000 -0.083 0.000 1.289 196 I HN -0.125 nan 8.210 nan 0.000 0.438 197 V N 7.920 127.887 119.914 0.088 0.000 2.513 197 V HA 0.737 4.857 4.120 0.000 0.000 0.299 197 V C -0.399 175.761 176.094 0.109 0.000 1.035 197 V CA -0.441 61.897 62.300 0.064 0.000 0.889 197 V CB 1.784 33.621 31.823 0.025 0.000 0.988 197 V HN 0.945 nan 8.190 nan 0.000 0.440 198 R N 6.436 126.986 120.500 0.083 0.000 2.867 198 R HA 0.799 5.139 4.340 0.000 0.000 0.268 198 R C -1.150 175.202 176.300 0.086 0.000 1.014 198 R CA -0.925 55.247 56.100 0.121 0.000 0.946 198 R CB 2.213 32.578 30.300 0.109 0.000 1.208 198 R HN 0.826 nan 8.270 nan 0.000 0.477 199 I N -1.904 118.722 120.570 0.094 0.000 2.647 199 I HA 0.652 4.822 4.170 0.000 0.000 0.295 199 I C -0.489 175.674 176.117 0.077 0.000 1.078 199 I CA -1.161 60.177 61.300 0.064 0.000 1.048 199 I CB 2.410 40.429 38.000 0.031 0.000 1.239 199 I HN 0.766 nan 8.210 nan 0.000 0.421 200 G N 2.172 111.012 108.800 0.066 0.000 2.422 200 G HA2 0.549 4.509 3.960 0.000 0.000 0.317 200 G HA3 0.549 4.509 3.960 0.000 0.000 0.317 200 G C -1.045 173.880 174.900 0.041 0.000 1.210 200 G CA -0.477 44.669 45.100 0.077 0.000 0.930 200 G HN 0.670 nan 8.290 nan 0.000 0.468 201 S N 1.225 116.945 115.700 0.034 0.000 2.543 201 S HA 0.355 4.825 4.470 0.000 0.000 0.271 201 S C 0.562 175.144 174.600 -0.030 0.000 1.148 201 S CA -0.725 57.464 58.200 -0.019 0.000 0.914 201 S CB 1.699 64.865 63.200 -0.057 0.000 1.096 201 S HN 0.663 nan 8.310 nan 0.000 0.471 202 R N 2.347 122.804 120.500 -0.073 0.000 2.310 202 R HA 0.131 4.471 4.340 0.000 0.000 0.202 202 R C 1.555 177.717 176.300 -0.230 0.000 0.933 202 R CA 0.847 56.858 56.100 -0.147 0.000 1.054 202 R CB -0.311 29.880 30.300 -0.180 0.000 0.985 202 R HN 0.699 nan 8.270 nan 0.000 0.489 203 T N 1.506 115.943 114.554 -0.195 0.000 2.699 203 T HA -0.091 4.259 4.350 0.000 0.000 0.268 203 T C -1.218 173.358 174.700 -0.208 0.000 1.036 203 T CA 1.440 63.411 62.100 -0.215 0.000 1.147 203 T CB -0.470 68.265 68.868 -0.222 0.000 0.862 203 T HN 0.272 nan 8.240 nan 0.000 0.446 204 P HA -0.036 nan 4.420 nan 0.000 0.221 204 P C 1.558 178.745 177.300 -0.188 0.000 1.145 204 P CA 0.550 63.575 63.100 -0.126 0.000 0.795 204 P CB -0.106 31.580 31.700 -0.024 0.000 0.775 205 V N -0.800 118.893 119.914 -0.369 0.000 2.575 205 V HA -0.051 4.070 4.120 0.000 0.000 0.242 205 V C 1.792 177.848 176.094 -0.064 0.000 1.045 205 V CA 1.775 63.855 62.300 -0.366 0.000 1.065 205 V CB -0.476 30.858 31.823 -0.815 0.000 0.717 205 V HN 0.056 nan 8.190 nan 0.000 0.467 206 V N -2.184 117.611 119.914 -0.198 0.000 3.621 206 V HA 0.459 4.579 4.120 0.000 0.000 0.263 206 V C 0.832 176.902 176.094 -0.039 0.000 1.272 206 V CA 0.574 62.782 62.300 -0.154 0.000 1.080 206 V CB 0.661 32.185 31.823 -0.498 0.000 0.816 206 V HN 0.385 nan 8.190 nan 0.000 0.451 207 L N 1.884 122.999 121.223 -0.181 0.000 2.527 207 L HA 0.565 4.905 4.340 0.000 0.000 0.261 207 L C -2.045 174.652 176.870 -0.288 0.000 1.534 207 L CA -1.137 53.564 54.840 -0.233 0.000 0.757 207 L CB 1.433 43.391 42.059 -0.168 0.000 0.999 207 L HN -0.042 nan 8.230 nan 0.000 0.517 208 P HA -0.151 nan 4.420 nan 0.000 0.225 208 P C 0.764 177.935 177.300 -0.215 0.000 1.148 208 P CA 0.973 63.911 63.100 -0.270 0.000 0.779 208 P CB 0.400 31.933 31.700 -0.278 0.000 0.780 209 Q N -0.220 119.441 119.800 -0.231 0.000 2.291 209 Q HA -0.136 4.205 4.340 0.000 0.000 0.206 209 Q C 2.287 178.272 176.000 -0.026 0.000 0.976 209 Q CA 1.126 56.873 55.803 -0.095 0.000 0.875 209 Q CB -0.790 27.903 28.738 -0.075 0.000 0.927 209 Q HN 0.099 nan 8.270 nan 0.000 0.450 210 R N 0.514 120.906 120.500 -0.179 0.000 2.152 210 R HA -0.044 4.296 4.340 0.000 0.000 0.232 210 R C -0.117 175.973 176.300 -0.351 0.000 1.117 210 R CA 0.709 56.497 56.100 -0.520 0.000 0.981 210 R CB 0.081 29.981 30.300 -0.667 0.000 0.870 210 R HN 0.072 nan 8.270 nan 0.000 0.451 211 I N 1.686 122.139 120.570 -0.195 0.000 2.294 211 I HA 0.191 4.361 4.170 0.000 0.000 0.295 211 I C -0.198 175.879 176.117 -0.067 0.000 1.098 211 I CA 0.272 61.494 61.300 -0.130 0.000 1.277 211 I CB 0.379 38.322 38.000 -0.094 0.000 1.434 211 I HN 0.002 nan 8.210 nan 0.000 0.498 212 T N 7.974 122.495 114.554 -0.054 0.000 2.887 212 T HA 0.384 4.734 4.350 0.000 0.000 0.288 212 T C -1.651 173.046 174.700 -0.004 0.000 1.021 212 T CA -1.343 60.754 62.100 -0.006 0.000 1.000 212 T CB 2.398 71.279 68.868 0.021 0.000 1.034 212 T HN 0.240 nan 8.240 nan 0.000 0.467 213 P HA -0.102 nan 4.420 nan 0.000 0.216 213 P C 0.973 178.276 177.300 0.006 0.000 1.153 213 P CA 1.194 64.297 63.100 0.006 0.000 0.858 213 P CB 0.271 31.977 31.700 0.011 0.000 0.789 214 E N -0.544 119.666 120.200 0.018 0.000 2.085 214 E HA -0.156 4.194 4.350 0.000 0.000 0.194 214 E C 2.037 178.645 176.600 0.013 0.000 0.994 214 E CA 0.769 57.181 56.400 0.021 0.000 0.801 214 E CB -1.093 28.630 29.700 0.039 0.000 0.743 214 E HN 0.168 nan 8.360 nan 0.000 0.453 215 L N 0.451 121.675 121.223 0.002 0.000 1.994 215 L HA -0.173 4.167 4.340 0.000 0.000 0.208 215 L C 2.219 179.077 176.870 -0.021 0.000 1.071 215 L CA 1.417 56.246 54.840 -0.019 0.000 0.745 215 L CB -0.304 41.717 42.059 -0.064 0.000 0.892 215 L HN 0.118 nan 8.230 nan 0.000 0.431 216 V N 0.129 120.028 119.914 -0.025 0.000 2.515 216 V HA -0.216 3.904 4.120 0.000 0.000 0.250 216 V C 1.616 177.692 176.094 -0.030 0.000 1.058 216 V CA 0.927 63.210 62.300 -0.028 0.000 1.064 216 V CB -0.538 31.272 31.823 -0.021 0.000 0.675 216 V HN 0.478 nan 8.190 nan 0.000 0.461 220 K N 2.017 122.248 120.400 -0.281 0.000 2.362 220 K HA -0.037 4.283 4.320 0.000 0.000 0.200 220 K C 1.343 177.738 176.600 -0.341 0.000 1.046 220 K CA 1.157 57.155 56.287 -0.480 0.000 0.952 220 K CB 0.033 32.437 32.500 -0.161 0.000 0.753 220 K HN 0.271 nan 8.250 nan 0.000 0.466 221 K N -0.007 120.202 120.400 -0.319 0.000 2.360 221 K HA -0.128 4.193 4.320 0.000 0.000 0.201 221 K C 0.430 176.648 176.600 -0.636 0.000 1.046 221 K CA 1.145 57.137 56.287 -0.492 0.000 0.945 221 K CB -0.067 32.011 32.500 -0.704 0.000 0.750 221 K HN 0.344 nan 8.250 nan 0.000 0.464 222 Y N -0.257 119.963 120.300 -0.135 0.000 2.636 222 Y HA 0.148 4.699 4.550 0.000 0.000 0.260 222 Y C 0.303 176.187 175.900 -0.028 0.000 1.177 222 Y CA -0.755 57.300 58.100 -0.075 0.000 1.209 222 Y CB -0.014 38.405 38.460 -0.070 0.000 1.166 222 Y HN -0.020 nan 8.280 nan 0.000 0.531 223 H N 2.922 122.035 119.070 0.072 0.000 3.016 223 H HA 0.018 4.574 4.556 0.000 0.000 0.345 223 H C -1.972 173.401 175.328 0.076 0.000 1.066 223 H CA -1.289 54.795 56.048 0.061 0.000 1.390 223 H CB 0.382 30.147 29.762 0.005 0.000 1.344 223 H HN 0.151 nan 8.280 nan 0.000 0.605 224 P HA 0.105 nan 4.420 nan 0.000 0.276 224 P C -0.778 176.777 177.300 0.425 0.000 1.243 224 P CA -0.181 63.130 63.100 0.351 0.000 0.768 224 P CB 0.787 32.684 31.700 0.328 0.000 0.856 225 V N 4.449 124.686 119.914 0.537 0.000 2.531 225 V HA 0.367 4.487 4.120 0.000 0.000 0.301 225 V C -0.656 175.617 176.094 0.298 0.000 1.034 225 V CA -0.375 62.133 62.300 0.347 0.000 0.865 225 V CB 1.476 33.383 31.823 0.141 0.000 0.995 225 V HN 0.528 nan 8.190 nan 0.000 0.424 226 W N 4.497 125.834 121.300 0.061 0.000 2.639 226 W HA 0.837 5.497 4.660 0.000 0.000 0.347 226 W C -0.457 176.069 176.519 0.012 0.000 1.067 226 W CA -0.734 56.620 57.345 0.016 0.000 1.218 226 W CB 1.637 31.075 29.460 -0.037 0.000 1.393 226 W HN 0.417 nan 8.180 nan 0.000 0.557 227 L N 3.131 124.473 121.223 0.199 0.000 2.431 227 L HA 0.557 4.897 4.340 0.000 0.000 0.266 227 L C -1.168 175.787 176.870 0.141 0.000 0.978 227 L CA -0.560 54.363 54.840 0.139 0.000 0.822 227 L CB 1.458 43.565 42.059 0.079 0.000 1.310 227 L HN 0.322 nan 8.230 nan 0.000 0.409 228 N N 2.179 120.970 118.700 0.151 0.000 2.321 228 N HA 0.459 5.200 4.740 0.000 0.000 0.299 228 N C -0.798 174.822 175.510 0.182 0.000 1.048 228 N CA -0.360 52.802 53.050 0.187 0.000 0.836 228 N CB 2.277 40.916 38.487 0.252 0.000 1.269 228 N HN 0.617 nan 8.380 nan 0.000 0.486 229 T N -0.735 113.948 114.554 0.215 0.000 2.768 229 T HA 0.332 4.682 4.350 0.000 0.000 0.268 229 T C -1.012 173.854 174.700 0.276 0.000 0.969 229 T CA -0.304 61.907 62.100 0.185 0.000 1.008 229 T CB 0.700 69.636 68.868 0.114 0.000 1.371 229 T HN 0.634 nan 8.240 nan 0.000 0.587 230 H N 0.292 119.383 119.070 0.034 0.000 2.695 230 H HA 0.345 4.901 4.556 0.000 0.000 0.222 230 H C -1.369 173.958 175.328 -0.001 0.000 1.412 230 H CA -0.564 55.527 56.048 0.072 0.000 1.347 230 H CB -0.320 29.463 29.762 0.035 0.000 1.858 230 H HN 0.301 nan 8.280 nan 0.000 0.519 231 F N 1.338 121.426 119.950 0.230 0.000 2.467 231 F HA 0.154 4.681 4.527 0.000 0.000 0.362 231 F C 1.021 176.940 175.800 0.198 0.000 1.090 231 F CA 0.216 58.318 58.000 0.169 0.000 1.202 231 F CB 0.952 40.039 39.000 0.146 0.000 1.113 231 F HN 0.488 nan 8.300 nan 0.000 0.541 232 N N -0.150 118.752 118.700 0.336 0.000 2.210 232 N HA 0.008 4.748 4.740 0.000 0.000 0.203 232 N C -0.579 175.099 175.510 0.280 0.000 1.175 232 N CA -0.060 53.149 53.050 0.266 0.000 0.894 232 N CB 0.504 39.093 38.487 0.171 0.000 1.041 232 N HN 0.453 nan 8.380 nan 0.000 0.506 233 H N -0.672 118.519 119.070 0.202 0.000 2.996 233 H HA 0.184 4.740 4.556 0.000 0.000 0.368 233 H C -2.346 173.077 175.328 0.159 0.000 1.185 233 H CA -1.608 54.529 56.048 0.149 0.000 1.160 233 H CB 2.512 32.346 29.762 0.120 0.000 1.820 233 H HN -0.204 nan 8.280 nan 0.000 0.547 234 P HA -0.099 nan 4.420 nan 0.000 0.219 234 P C 0.840 178.234 177.300 0.157 0.000 1.146 234 P CA 1.003 64.071 63.100 -0.055 0.000 0.808 234 P CB 0.418 32.010 31.700 -0.179 0.000 0.779 235 N N -0.216 118.733 118.700 0.415 0.000 2.364 235 N HA -0.131 4.609 4.740 0.000 0.000 0.183 235 N C 1.324 176.980 175.510 0.245 0.000 1.022 235 N CA 0.908 54.143 53.050 0.308 0.000 0.883 235 N CB -0.588 38.061 38.487 0.269 0.000 0.965 235 N HN 0.359 nan 8.380 nan 0.000 0.438 236 E N -0.245 120.152 120.200 0.328 0.000 2.482 236 E HA 0.058 4.408 4.350 0.000 0.000 0.196 236 E C -0.052 176.830 176.600 0.470 0.000 1.047 236 E CA 0.196 56.835 56.400 0.398 0.000 0.869 236 E CB 0.242 30.239 29.700 0.496 0.000 0.836 236 E HN 0.365 nan 8.360 nan 0.000 0.520 237 I N 1.044 121.804 120.570 0.316 0.000 2.315 237 I HA 0.163 4.333 4.170 0.000 0.000 0.291 237 I C 0.086 176.312 176.117 0.182 0.000 1.006 237 I CA -0.029 61.398 61.300 0.212 0.000 1.265 237 I CB 1.558 39.567 38.000 0.016 0.000 1.387 237 I HN -0.163 nan 8.210 nan 0.000 0.475 238 T N 3.572 118.251 114.554 0.209 0.000 2.821 238 T HA 0.093 4.443 4.350 0.000 0.000 0.306 238 T C 0.716 175.527 174.700 0.186 0.000 1.313 238 T CA -0.547 61.681 62.100 0.214 0.000 1.012 238 T CB 2.236 71.296 68.868 0.320 0.000 1.298 238 T HN 0.746 nan 8.240 nan 0.000 0.502 239 E N 0.804 121.104 120.200 0.168 0.000 2.070 239 E HA -0.232 4.118 4.350 0.000 0.000 0.197 239 E C 1.187 177.875 176.600 0.146 0.000 1.004 239 E CA 2.163 58.647 56.400 0.139 0.000 0.805 239 E CB 0.109 29.888 29.700 0.132 0.000 0.744 239 E HN 0.596 nan 8.360 nan 0.000 0.451 240 E N 0.394 120.709 120.200 0.192 0.000 2.031 240 E HA -0.189 4.161 4.350 0.000 0.000 0.193 240 E C 2.288 178.942 176.600 0.090 0.000 0.994 240 E CA 1.821 58.297 56.400 0.126 0.000 0.800 240 E CB -0.256 29.509 29.700 0.109 0.000 0.752 240 E HN 0.392 nan 8.360 nan 0.000 0.447 241 S N -0.245 115.562 115.700 0.178 0.000 2.402 241 S HA -0.140 4.331 4.470 0.000 0.000 0.229 241 S C 2.064 176.785 174.600 0.200 0.000 1.021 241 S CA 1.443 59.773 58.200 0.216 0.000 0.974 241 S CB -0.731 62.712 63.200 0.405 0.000 0.800 241 S HN 0.152 nan 8.310 nan 0.000 0.484 242 T N 2.246 116.892 114.554 0.154 0.000 2.684 242 T HA -0.093 4.258 4.350 0.000 0.000 0.267 242 T C 1.921 176.663 174.700 0.071 0.000 1.036 242 T CA 1.815 63.971 62.100 0.094 0.000 1.148 242 T CB -0.377 68.534 68.868 0.072 0.000 0.863 242 T HN 0.469 nan 8.240 nan 0.000 0.436 243 R N 1.713 122.253 120.500 0.067 0.000 2.081 243 R HA 0.059 4.399 4.340 0.000 0.000 0.235 243 R C 2.384 178.703 176.300 0.031 0.000 1.131 243 R CA 1.737 57.863 56.100 0.044 0.000 0.960 243 R CB -0.996 29.329 30.300 0.043 0.000 0.856 243 R HN 0.342 nan 8.270 nan 0.000 0.436 244 A N -0.196 122.643 122.820 0.032 0.000 1.883 244 A HA -0.207 4.114 4.320 0.000 0.000 0.217 244 A C 2.537 180.141 177.584 0.033 0.000 1.186 244 A CA 1.786 53.831 52.037 0.013 0.000 0.624 244 A CB -1.170 17.828 19.000 -0.003 0.000 0.822 244 A HN 0.574 nan 8.150 nan 0.000 0.444 245 C N -1.018 118.324 119.300 0.071 0.000 2.440 245 C HA -0.089 4.372 4.460 0.000 0.000 0.278 245 C C 2.830 177.838 174.990 0.029 0.000 1.295 245 C CA 1.118 60.177 59.018 0.068 0.000 1.738 245 C CB -1.271 26.529 27.740 0.099 0.000 1.987 245 C HN 0.773 nan 8.230 nan 0.000 0.492 246 Q N 0.489 120.304 119.800 0.024 0.000 2.084 246 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 246 Q C 2.168 178.169 176.000 0.002 0.000 0.978 246 Q CA 1.489 57.297 55.803 0.009 0.000 0.844 246 Q CB -0.172 28.573 28.738 0.012 0.000 0.898 246 Q HN 0.666 nan 8.270 nan 0.000 0.426 247 L N 0.262 121.488 121.223 0.004 0.000 2.017 247 L HA -0.233 4.107 4.340 0.000 0.000 0.208 247 L C 2.503 179.369 176.870 -0.006 0.000 1.073 247 L CA 1.002 55.841 54.840 -0.002 0.000 0.745 247 L CB -0.369 41.687 42.059 -0.005 0.000 0.894 247 L HN 0.305 nan 8.230 nan 0.000 0.432 248 L N -0.671 120.549 121.223 -0.005 0.000 1.994 248 L HA -0.194 4.146 4.340 0.000 0.000 0.208 248 L C 2.855 179.717 176.870 -0.014 0.000 1.071 248 L CA 1.289 56.126 54.840 -0.006 0.000 0.745 248 L CB -0.714 41.344 42.059 -0.001 0.000 0.892 248 L HN 0.228 nan 8.230 nan 0.000 0.431 249 A N -0.342 122.465 122.820 -0.022 0.000 1.908 249 A HA -0.240 4.081 4.320 0.000 0.000 0.218 249 A C 1.876 179.432 177.584 -0.046 0.000 1.181 249 A CA 2.060 54.069 52.037 -0.047 0.000 0.627 249 A CB -0.551 18.422 19.000 -0.046 0.000 0.818 249 A HN 0.378 nan 8.150 nan 0.000 0.445 250 D N -0.215 120.168 120.400 -0.028 0.000 2.312 250 D HA 0.089 4.729 4.640 0.000 0.000 0.211 250 D C 1.698 177.990 176.300 -0.014 0.000 0.964 250 D CA 1.062 55.047 54.000 -0.025 0.000 0.877 250 D CB -0.161 40.629 40.800 -0.017 0.000 0.924 250 D HN 0.444 nan 8.370 nan 0.000 0.515 251 A N -0.226 122.595 122.820 0.001 0.000 2.259 251 A HA 0.414 4.734 4.320 0.000 0.000 0.208 251 A C 1.720 179.365 177.584 0.103 0.000 1.201 251 A CA 0.790 52.848 52.037 0.034 0.000 0.824 251 A CB -0.297 18.716 19.000 0.022 0.000 0.838 251 A HN 0.196 nan 8.150 nan 0.000 0.485 252 G N -1.076 107.730 108.800 0.010 0.000 2.143 252 G HA2 -0.151 3.809 3.960 0.000 0.000 0.248 252 G HA3 -0.151 3.809 3.960 0.000 0.000 0.248 252 G C 0.400 175.209 174.900 -0.152 0.000 0.991 252 G CA 0.405 45.448 45.100 -0.095 0.000 0.689 252 G HN 1.664 nan 8.290 nan 0.000 0.522 253 V N 0.839 120.740 119.914 -0.022 0.000 2.389 253 V HA 0.650 4.770 4.120 0.000 0.000 0.264 253 V C -1.797 174.151 176.094 -0.243 0.000 1.049 253 V CA -2.137 60.115 62.300 -0.079 0.000 0.932 253 V CB 0.984 32.840 31.823 0.054 0.000 1.011 253 V HN 0.084 nan 8.190 nan 0.000 0.475 254 P HA 0.283 nan 4.420 nan 0.000 0.271 254 P C -0.802 176.345 177.300 -0.256 0.000 1.226 254 P CA 0.195 62.960 63.100 -0.559 0.000 0.765 254 P CB 0.431 31.342 31.700 -1.315 0.000 0.835 255 L N 3.042 124.193 121.223 -0.120 0.000 2.307 255 L HA 0.724 5.065 4.340 0.000 0.000 0.284 255 L C 0.970 177.869 176.870 0.047 0.000 1.023 255 L CA -0.338 54.505 54.840 0.005 0.000 0.810 255 L CB 1.784 43.861 42.059 0.030 0.000 1.231 255 L HN 0.428 nan 8.230 nan 0.000 0.423 256 G N 1.514 110.370 108.800 0.094 0.000 2.537 256 G HA2 0.352 4.312 3.960 0.000 0.000 0.308 256 G HA3 0.352 4.312 3.960 0.000 0.000 0.308 256 G C -1.620 173.415 174.900 0.224 0.000 1.237 256 G CA -0.499 44.667 45.100 0.110 0.000 0.968 256 G HN 0.564 nan 8.290 nan 0.000 0.481 257 N N -0.068 118.798 118.700 0.277 0.000 2.258 257 N HA 0.277 5.018 4.740 0.000 0.000 0.299 257 N C -1.270 174.453 175.510 0.355 0.000 1.047 257 N CA -0.312 52.939 53.050 0.334 0.000 0.814 257 N CB 2.212 40.890 38.487 0.317 0.000 1.413 257 N HN 0.430 nan 8.380 nan 0.000 0.478 258 Q N 1.740 121.767 119.800 0.378 0.000 2.413 258 Q HA 0.322 4.663 4.340 0.000 0.000 0.258 258 Q C -0.781 175.435 176.000 0.361 0.000 1.037 258 Q CA -0.577 55.460 55.803 0.390 0.000 0.764 258 Q CB 1.718 30.766 28.738 0.516 0.000 1.217 258 Q HN 0.430 nan 8.270 nan 0.000 0.490 259 S N 1.125 117.020 115.700 0.325 0.000 2.610 259 S HA 0.443 4.913 4.470 0.000 0.000 0.273 259 S C -0.440 174.343 174.600 0.305 0.000 1.274 259 S CA -0.726 57.663 58.200 0.314 0.000 1.023 259 S CB 1.533 64.871 63.200 0.231 0.000 0.962 259 S HN 0.487 nan 8.310 nan 0.000 0.523 260 V N 4.044 124.096 119.914 0.230 0.000 2.513 260 V HA 0.539 4.660 4.120 0.000 0.000 0.299 260 V C -0.477 175.665 176.094 0.078 0.000 1.035 260 V CA -0.915 61.483 62.300 0.164 0.000 0.889 260 V CB 1.303 33.177 31.823 0.084 0.000 0.988 260 V HN 0.826 nan 8.190 nan 0.000 0.440 261 L N 6.980 128.272 121.223 0.116 0.000 2.385 261 L HA 0.419 4.760 4.340 0.000 0.000 0.281 261 L C -0.970 175.926 176.870 0.043 0.000 1.106 261 L CA -0.054 54.830 54.840 0.073 0.000 0.856 261 L CB 0.280 42.397 42.059 0.097 0.000 1.186 261 L HN 0.677 nan 8.230 nan 0.000 0.453 262 L N 5.929 127.164 121.223 0.020 0.000 2.376 262 L HA 0.462 4.803 4.340 0.000 0.000 0.275 262 L C 0.203 177.144 176.870 0.117 0.000 0.987 262 L CA -0.638 54.221 54.840 0.032 0.000 0.828 262 L CB 1.795 43.774 42.059 -0.134 0.000 1.249 262 L HN 0.566 nan 8.230 nan 0.000 0.409 263 R N 1.954 122.552 120.500 0.163 0.000 2.504 263 R HA 0.123 4.463 4.340 0.000 0.000 0.291 263 R C 1.082 177.475 176.300 0.155 0.000 0.974 263 R CA 1.472 57.651 56.100 0.131 0.000 1.077 263 R CB 0.324 30.683 30.300 0.098 0.000 0.926 263 R HN 0.960 nan 8.270 nan 0.000 0.407 264 G N 2.069 110.936 108.800 0.112 0.000 2.205 264 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 264 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 264 G C 0.425 175.397 174.900 0.119 0.000 0.980 264 G CA 0.465 45.630 45.100 0.108 0.000 0.632 264 G HN 0.611 nan 8.290 nan 0.000 0.533 265 V N 0.067 120.061 119.914 0.134 0.000 2.854 265 V HA 0.396 4.516 4.120 0.000 0.000 0.236 265 V C 1.215 177.430 176.094 0.200 0.000 1.157 265 V CA 2.018 64.401 62.300 0.139 0.000 1.187 265 V CB 0.350 32.239 31.823 0.110 0.000 0.949 265 V HN 0.848 nan 8.190 nan 0.000 0.488 266 N N 0.354 119.137 118.700 0.139 0.000 2.301 266 N HA 0.112 4.852 4.740 0.000 0.000 0.247 266 N C -0.423 175.117 175.510 0.050 0.000 1.347 266 N CA 0.294 53.411 53.050 0.112 0.000 0.844 266 N CB -0.627 37.925 38.487 0.108 0.000 1.332 266 N HN 0.630 nan 8.380 nan 0.000 0.494 267 D N 0.618 121.049 120.400 0.050 0.000 2.688 267 D HA 0.181 4.821 4.640 0.000 0.000 0.228 267 D C -0.497 175.805 176.300 0.002 0.000 1.116 267 D CA -0.416 53.593 54.000 0.015 0.000 1.023 267 D CB -0.488 40.329 40.800 0.028 0.000 1.100 267 D HN 0.267 nan 8.370 nan 0.000 0.487 268 C N 0.863 120.151 119.300 -0.020 0.000 3.094 268 C HA 0.207 4.668 4.460 0.000 0.000 0.414 268 C C 1.047 175.980 174.990 -0.094 0.000 0.993 268 C CA -0.790 58.214 59.018 -0.023 0.000 1.217 268 C CB 0.887 28.656 27.740 0.049 0.000 1.603 268 C HN 0.314 nan 8.230 nan 0.000 0.564 269 V N 5.440 125.227 119.914 -0.213 0.000 2.759 269 V HA -0.055 4.065 4.120 0.000 0.000 0.256 269 V C 1.979 177.865 176.094 -0.346 0.000 1.080 269 V CA 2.213 64.325 62.300 -0.314 0.000 1.101 269 V CB -0.643 30.934 31.823 -0.410 0.000 0.698 269 V HN 0.962 nan 8.190 nan 0.000 0.477 270 H N -0.551 118.486 119.070 -0.056 0.000 2.372 270 H HA 0.131 4.687 4.556 0.000 0.000 0.301 270 H C 1.373 176.668 175.328 -0.055 0.000 1.065 270 H CA 1.201 57.219 56.048 -0.051 0.000 1.364 270 H CB -0.375 29.367 29.762 -0.033 0.000 1.406 270 H HN 0.362 nan 8.280 nan 0.000 0.521 274 E N 1.736 121.908 120.200 -0.047 0.000 2.070 274 E HA -0.207 4.143 4.350 0.000 0.000 0.197 274 E C 1.921 178.479 176.600 -0.070 0.000 1.004 274 E CA 1.575 57.944 56.400 -0.052 0.000 0.805 274 E CB -0.021 29.646 29.700 -0.055 0.000 0.744 274 E HN 0.367 nan 8.360 nan 0.000 0.451 275 L N 0.427 121.601 121.223 -0.083 0.000 2.012 275 L HA -0.178 4.162 4.340 0.000 0.000 0.210 275 L C 2.502 179.330 176.870 -0.070 0.000 1.073 275 L CA 1.375 56.169 54.840 -0.077 0.000 0.748 275 L CB -0.304 41.726 42.059 -0.048 0.000 0.891 275 L HN 0.185 nan 8.230 nan 0.000 0.431 276 V N 0.246 120.125 119.914 -0.058 0.000 2.548 276 V HA -0.226 3.895 4.120 0.000 0.000 0.249 276 V C 2.177 178.231 176.094 -0.067 0.000 1.055 276 V CA 1.628 63.896 62.300 -0.054 0.000 1.065 276 V CB -0.468 31.323 31.823 -0.053 0.000 0.681 276 V HN 0.521 nan 8.190 nan 0.000 0.462 277 N N -0.051 118.608 118.700 -0.069 0.000 2.250 277 N HA -0.073 4.667 4.740 0.000 0.000 0.181 277 N C 1.786 177.267 175.510 -0.048 0.000 1.017 277 N CA 0.955 53.969 53.050 -0.060 0.000 0.866 277 N CB -0.193 38.261 38.487 -0.054 0.000 0.985 277 N HN 0.450 nan 8.380 nan 0.000 0.429 278 K N 0.601 120.964 120.400 -0.063 0.000 2.148 278 K HA 0.028 4.348 4.320 0.000 0.000 0.204 278 K C 1.900 178.434 176.600 -0.110 0.000 1.050 278 K CA 0.562 56.804 56.287 -0.075 0.000 0.942 278 K CB -0.043 32.407 32.500 -0.082 0.000 0.724 278 K HN 0.147 nan 8.250 nan 0.000 0.446 279 L N 0.169 121.314 121.223 -0.129 0.000 2.109 279 L HA -0.127 4.213 4.340 0.000 0.000 0.207 279 L C 2.253 179.079 176.870 -0.074 0.000 1.086 279 L CA 0.586 55.323 54.840 -0.172 0.000 0.760 279 L CB -0.150 41.824 42.059 -0.143 0.000 0.910 279 L HN -0.025 nan 8.230 nan 0.000 0.437 280 V N -0.377 119.530 119.914 -0.012 0.000 2.591 280 V HA -0.193 3.927 4.120 0.000 0.000 0.249 280 V C 2.459 178.580 176.094 0.044 0.000 1.053 280 V CA 1.334 63.675 62.300 0.069 0.000 1.068 280 V CB -0.259 31.657 31.823 0.154 0.000 0.689 280 V HN 0.352 nan 8.190 nan 0.000 0.462 281 K N 0.292 120.699 120.400 0.011 0.000 2.152 281 K HA -0.119 4.201 4.320 0.000 0.000 0.206 281 K C 1.633 178.224 176.600 -0.014 0.000 1.048 281 K CA 1.850 58.137 56.287 0.000 0.000 0.933 281 K CB -0.195 32.298 32.500 -0.010 0.000 0.721 281 K HN 0.701 nan 8.250 nan 0.000 0.447 282 I N -2.754 117.795 120.570 -0.035 0.000 3.904 282 I HA 0.191 4.361 4.170 0.000 0.000 0.333 282 I C -0.420 175.681 176.117 -0.026 0.000 1.361 282 I CA -0.353 60.927 61.300 -0.034 0.000 1.116 282 I CB 0.250 38.218 38.000 -0.054 0.000 1.028 282 I HN -0.021 nan 8.210 nan 0.000 0.398 283 R N 0.134 120.620 120.500 -0.022 0.000 3.654 283 R HA -0.071 4.270 4.340 0.000 0.000 0.302 283 R C -0.875 175.416 176.300 -0.016 0.000 1.166 283 R CA 0.458 56.543 56.100 -0.025 0.000 0.810 283 R CB -2.105 28.171 30.300 -0.040 0.000 1.323 283 R HN 0.346 nan 8.270 nan 0.000 0.478 284 V N 1.016 120.928 119.914 -0.003 0.000 2.384 284 V HA 0.284 4.404 4.120 0.000 0.000 0.287 284 V C 0.706 176.828 176.094 0.047 0.000 1.020 284 V CA -0.589 61.727 62.300 0.026 0.000 0.850 284 V CB 1.655 33.491 31.823 0.022 0.000 0.987 284 V HN 0.158 nan 8.190 nan 0.000 0.436 285 R N 5.956 126.494 120.500 0.064 0.000 2.210 285 R HA 0.323 4.663 4.340 0.000 0.000 0.338 285 R C -2.549 173.820 176.300 0.115 0.000 1.062 285 R CA -1.788 54.369 56.100 0.095 0.000 0.902 285 R CB 1.061 31.403 30.300 0.070 0.000 1.050 285 R HN 0.425 nan 8.270 nan 0.000 0.461 286 P HA -0.107 nan 4.420 nan 0.000 0.262 286 P C -1.067 176.325 177.300 0.154 0.000 1.182 286 P CA 0.437 63.609 63.100 0.121 0.000 0.761 286 P CB 0.350 32.090 31.700 0.067 0.000 0.795 287 Y N 4.501 124.784 120.300 -0.030 0.000 2.583 287 Y HA 0.314 4.864 4.550 0.000 0.000 0.270 287 Y C -0.219 175.487 175.900 -0.323 0.000 1.113 287 Y CA 0.473 58.452 58.100 -0.202 0.000 1.307 287 Y CB -0.137 38.201 38.460 -0.204 0.000 1.369 287 Y HN 0.270 nan 8.280 nan 0.000 0.506 288 Y N 0.548 120.731 120.300 -0.195 0.000 2.485 288 Y HA 0.543 5.094 4.550 0.000 0.000 0.345 288 Y C -0.760 175.021 175.900 -0.198 0.000 0.998 288 Y CA -1.276 56.573 58.100 -0.418 0.000 1.059 288 Y CB 2.065 39.969 38.460 -0.925 0.000 1.234 288 Y HN -0.259 nan 8.280 nan 0.000 0.461 289 I N 3.121 123.723 120.570 0.054 0.000 2.339 289 I HA 0.216 4.387 4.170 0.000 0.000 0.290 289 I C -1.176 174.986 176.117 0.075 0.000 0.994 289 I CA -0.626 60.744 61.300 0.117 0.000 1.191 289 I CB 0.796 38.898 38.000 0.170 0.000 1.343 289 I HN 0.475 nan 8.210 nan 0.000 0.458 290 Y N 4.426 124.807 120.300 0.134 0.000 2.327 290 Y HA 0.244 4.795 4.550 0.000 0.000 0.336 290 Y C 0.621 176.609 175.900 0.146 0.000 1.035 290 Y CA -0.464 57.665 58.100 0.048 0.000 1.165 290 Y CB 0.905 39.344 38.460 -0.035 0.000 1.181 290 Y HN 0.484 nan 8.280 nan 0.000 0.494 291 Q N 2.523 122.504 119.800 0.302 0.000 2.304 291 Q HA -0.004 4.336 4.340 0.000 0.000 0.301 291 Q C -0.414 175.695 176.000 0.182 0.000 1.063 291 Q CA -0.080 55.893 55.803 0.284 0.000 0.947 291 Q CB 0.390 29.198 28.738 0.115 0.000 1.201 291 Q HN 0.829 nan 8.270 nan 0.000 0.389 292 C N 5.792 125.183 119.300 0.151 0.000 2.633 292 C HA 0.071 4.531 4.460 0.000 0.000 0.415 292 C C -0.215 174.820 174.990 0.075 0.000 1.393 292 C CA -0.644 58.434 59.018 0.099 0.000 1.700 292 C CB -0.987 26.813 27.740 0.100 0.000 2.541 292 C HN 0.829 nan 8.230 nan 0.000 0.603 293 D N 3.682 124.108 120.400 0.042 0.000 2.368 293 D HA 0.078 4.718 4.640 0.000 0.000 0.240 293 D C 0.768 177.095 176.300 0.044 0.000 1.169 293 D CA 0.106 54.120 54.000 0.022 0.000 0.906 293 D CB 0.602 41.392 40.800 -0.017 0.000 1.187 293 D HN 0.594 nan 8.370 nan 0.000 0.435 294 L N 1.195 122.439 121.223 0.034 0.000 2.801 294 L HA 0.031 4.371 4.340 0.000 0.000 0.250 294 L C 0.607 177.506 176.870 0.049 0.000 1.222 294 L CA 0.034 54.900 54.840 0.043 0.000 1.054 294 L CB -0.695 41.382 42.059 0.030 0.000 1.330 294 L HN 0.036 nan 8.230 nan 0.000 0.426 295 S N 0.356 116.089 115.700 0.055 0.000 2.600 295 S HA 0.273 4.744 4.470 0.000 0.000 0.265 295 S C 0.153 174.799 174.600 0.076 0.000 1.325 295 S CA -0.770 57.465 58.200 0.058 0.000 1.002 295 S CB 1.129 64.362 63.200 0.055 0.000 0.921 295 S HN 0.025 nan 8.310 nan 0.000 0.554 296 L N 2.323 123.586 121.223 0.068 0.000 2.559 296 L HA 0.273 4.613 4.340 0.000 0.000 0.274 296 L C 1.570 178.500 176.870 0.099 0.000 1.205 296 L CA 1.429 56.311 54.840 0.070 0.000 0.907 296 L CB -0.843 41.248 42.059 0.052 0.000 1.153 296 L HN 1.044 nan 8.230 nan 0.000 0.490 297 G N 3.283 112.148 108.800 0.109 0.000 2.179 297 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 297 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 297 G C 0.804 175.857 174.900 0.255 0.000 0.977 297 G CA 0.373 45.562 45.100 0.149 0.000 0.641 297 G HN 0.544 nan 8.290 nan 0.000 0.533 298 L N 0.283 121.642 121.223 0.226 0.000 2.592 298 L HA 0.246 4.586 4.340 0.000 0.000 0.227 298 L C 2.216 179.194 176.870 0.179 0.000 1.127 298 L CA 0.706 55.702 54.840 0.260 0.000 0.884 298 L CB -0.035 42.161 42.059 0.228 0.000 1.065 298 L HN 0.425 nan 8.230 nan 0.000 0.457 299 E N 0.881 121.190 120.200 0.182 0.000 2.118 299 E HA -0.269 4.082 4.350 0.000 0.000 0.195 299 E C 1.953 178.611 176.600 0.097 0.000 0.992 299 E CA 1.487 57.963 56.400 0.127 0.000 0.804 299 E CB 0.053 29.816 29.700 0.106 0.000 0.741 299 E HN 0.658 nan 8.360 nan 0.000 0.458 300 H N -1.490 117.560 119.070 -0.034 0.000 2.545 300 H HA -0.088 4.468 4.556 0.000 0.000 0.282 300 H C 1.235 176.467 175.328 -0.160 0.000 1.020 300 H CA 0.762 56.730 56.048 -0.133 0.000 1.243 300 H CB -0.591 29.030 29.762 -0.235 0.000 1.377 300 H HN 0.281 nan 8.280 nan 0.000 0.581 301 F N 1.200 120.932 119.950 -0.364 0.000 2.656 301 F HA 0.240 4.768 4.527 0.000 0.000 0.291 301 F C 1.322 177.078 175.800 -0.073 0.000 1.122 301 F CA -0.447 57.416 58.000 -0.229 0.000 1.427 301 F CB 0.447 39.302 39.000 -0.242 0.000 1.125 301 F HN -0.090 nan 8.300 nan 0.000 0.583 302 R N 0.778 121.361 120.500 0.137 0.000 2.694 302 R HA 0.232 4.572 4.340 0.000 0.000 0.268 302 R C 0.358 176.713 176.300 0.093 0.000 1.061 302 R CA 0.367 56.536 56.100 0.115 0.000 1.133 302 R CB 0.496 30.855 30.300 0.098 0.000 1.020 302 R HN 0.044 nan 8.270 nan 0.000 0.475 303 T N -0.827 113.782 114.554 0.092 0.000 2.940 303 T HA 0.523 4.873 4.350 0.000 0.000 0.288 303 T C -2.456 172.291 174.700 0.079 0.000 1.045 303 T CA -2.163 59.981 62.100 0.073 0.000 1.018 303 T CB 1.700 70.602 68.868 0.057 0.000 1.151 303 T HN 0.278 nan 8.240 nan 0.000 0.529 304 P HA 0.189 nan 4.420 nan 0.000 0.269 304 P C 1.245 178.610 177.300 0.108 0.000 1.215 304 P CA -0.469 62.673 63.100 0.071 0.000 0.780 304 P CB 0.364 32.092 31.700 0.048 0.000 0.898 305 V N 1.373 121.373 119.914 0.143 0.000 2.469 305 V HA -0.250 3.871 4.120 0.000 0.000 0.251 305 V C 2.441 178.664 176.094 0.215 0.000 1.064 305 V CA 2.617 65.073 62.300 0.261 0.000 1.066 305 V CB -1.548 30.391 31.823 0.193 0.000 0.667 305 V HN 0.752 nan 8.190 nan 0.000 0.461 306 S N -0.643 115.117 115.700 0.100 0.000 2.442 306 S HA -0.213 4.257 4.470 0.000 0.000 0.236 306 S C 1.992 176.572 174.600 -0.034 0.000 1.007 306 S CA 1.043 59.269 58.200 0.043 0.000 0.965 306 S CB -0.323 62.893 63.200 0.027 0.000 0.773 306 S HN 0.425 nan 8.310 nan 0.000 0.504 307 K N 1.837 122.204 120.400 -0.054 0.000 2.057 307 K HA 0.018 4.338 4.320 0.000 0.000 0.207 307 K C 2.236 178.654 176.600 -0.304 0.000 1.049 307 K CA 1.613 57.824 56.287 -0.126 0.000 0.931 307 K CB -1.346 31.105 32.500 -0.081 0.000 0.714 307 K HN 0.514 nan 8.250 nan 0.000 0.440 308 G N 0.990 109.437 108.800 -0.589 0.000 2.408 308 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 308 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 308 G C 1.775 176.186 174.900 -0.814 0.000 1.150 308 G CA 0.577 44.835 45.100 -1.404 0.000 0.776 308 G HN 0.274 nan 8.290 nan 0.000 0.542 309 I N 0.507 120.893 120.570 -0.306 0.000 2.127 309 I HA -0.197 3.973 4.170 0.000 0.000 0.241 309 I C 2.678 178.739 176.117 -0.093 0.000 1.075 309 I CA 1.658 62.926 61.300 -0.053 0.000 1.334 309 I CB -0.262 37.760 38.000 0.036 0.000 1.040 309 I HN 0.311 nan 8.210 nan 0.000 0.405 310 E N 1.541 121.670 120.200 -0.118 0.000 2.085 310 E HA -0.250 4.100 4.350 0.000 0.000 0.194 310 E C 2.301 178.818 176.600 -0.138 0.000 0.994 310 E CA 1.503 57.839 56.400 -0.106 0.000 0.801 310 E CB -0.070 29.567 29.700 -0.104 0.000 0.743 310 E HN 0.484 nan 8.360 nan 0.000 0.453 311 I N 0.929 121.380 120.570 -0.199 0.000 2.179 311 I HA -0.273 3.897 4.170 0.000 0.000 0.242 311 I C 2.261 178.295 176.117 -0.139 0.000 1.088 311 I CA 0.571 61.752 61.300 -0.197 0.000 1.357 311 I CB -0.183 37.674 38.000 -0.238 0.000 1.051 311 I HN 0.238 nan 8.210 nan 0.000 0.409 312 I N 0.605 121.109 120.570 -0.109 0.000 2.286 312 I HA -0.258 3.912 4.170 0.000 0.000 0.248 312 I C 2.524 178.678 176.117 0.061 0.000 1.115 312 I CA 1.460 62.758 61.300 -0.002 0.000 1.392 312 I CB -1.323 36.717 38.000 0.067 0.000 1.065 312 I HN 0.293 nan 8.210 nan 0.000 0.418 313 E N 1.344 121.573 120.200 0.048 0.000 2.153 313 E HA -0.154 4.196 4.350 0.000 0.000 0.194 313 E C 2.102 178.762 176.600 0.101 0.000 0.988 313 E CA 1.531 58.001 56.400 0.117 0.000 0.811 313 E CB -0.479 29.249 29.700 0.048 0.000 0.746 313 E HN 0.404 nan 8.360 nan 0.000 0.466 314 G N -1.021 107.718 108.800 -0.101 0.000 3.042 314 G HA2 0.055 4.016 3.960 0.000 0.000 0.212 314 G HA3 0.055 4.016 3.960 0.000 0.000 0.212 314 G C 0.969 175.675 174.900 -0.324 0.000 1.166 314 G CA 0.027 44.886 45.100 -0.401 0.000 0.767 314 G HN 0.166 nan 8.290 nan 0.000 0.546 315 L N -0.481 120.703 121.223 -0.065 0.000 2.435 315 L HA 0.434 4.775 4.340 0.000 0.000 0.195 315 L C 1.256 178.135 176.870 0.015 0.000 1.072 315 L CA 0.054 54.874 54.840 -0.033 0.000 0.833 315 L CB -0.539 41.487 42.059 -0.055 0.000 1.081 315 L HN 0.070 nan 8.230 nan 0.000 0.485 316 R N 0.509 121.040 120.500 0.051 0.000 2.484 316 R HA 0.386 4.726 4.340 0.000 0.000 0.293 316 R C 1.106 177.293 176.300 -0.188 0.000 1.023 316 R CA 0.972 57.047 56.100 -0.042 0.000 1.037 316 R CB -0.137 30.175 30.300 0.019 0.000 0.951 316 R HN 0.462 nan 8.270 nan 0.000 0.418 317 G N 3.897 112.443 108.800 -0.424 0.000 2.990 317 G HA2 -0.395 3.565 3.960 0.000 0.000 0.225 317 G HA3 -0.395 3.565 3.960 0.000 0.000 0.225 317 G C 1.080 175.220 174.900 -1.267 0.000 1.304 317 G CA 0.450 44.907 45.100 -1.071 0.000 0.816 317 G HN 0.775 nan 8.290 nan 0.000 0.528 318 H N 1.864 120.464 119.070 -0.783 0.000 2.387 318 H HA 0.026 4.583 4.556 0.000 0.000 0.299 318 H C 1.755 176.911 175.328 -0.287 0.000 1.090 318 H CA 1.801 57.593 56.048 -0.427 0.000 1.332 318 H CB -0.241 29.416 29.762 -0.175 0.000 1.386 318 H HN 0.677 nan 8.280 nan 0.000 0.516 319 T N -1.321 113.140 114.554 -0.154 0.000 2.858 319 T HA 0.342 4.692 4.350 0.000 0.000 0.285 319 T C 0.051 174.610 174.700 -0.236 0.000 1.052 319 T CA -1.006 60.992 62.100 -0.170 0.000 1.009 319 T CB 1.829 70.602 68.868 -0.159 0.000 1.241 319 T HN -0.014 nan 8.240 nan 0.000 0.542 320 S N 0.692 116.218 115.700 -0.291 0.000 2.563 320 S HA 0.244 4.714 4.470 0.000 0.000 0.294 320 S C 1.813 176.157 174.600 -0.428 0.000 1.279 320 S CA -0.123 57.830 58.200 -0.412 0.000 1.069 320 S CB 0.288 63.022 63.200 -0.776 0.000 0.828 320 S HN 0.981 nan 8.310 nan 0.000 0.497 321 G N 1.994 110.645 108.800 -0.249 0.000 2.469 321 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 321 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 321 G C 1.014 175.843 174.900 -0.118 0.000 1.136 321 G CA 1.157 46.172 45.100 -0.141 0.000 0.759 321 G HN 0.949 nan 8.290 nan 0.000 0.562 322 Y N -1.200 119.079 120.300 -0.034 0.000 2.632 322 Y HA 0.248 4.798 4.550 0.000 0.000 0.301 322 Y C 2.069 177.958 175.900 -0.018 0.000 1.172 322 Y CA -0.451 57.636 58.100 -0.022 0.000 1.328 322 Y CB -0.984 37.462 38.460 -0.022 0.000 1.016 322 Y HN 0.089 nan 8.280 nan 0.000 0.529 323 C N 0.228 119.259 119.300 -0.448 0.000 2.618 323 C HA 0.272 4.732 4.460 0.000 0.000 0.264 323 C C 0.859 175.778 174.990 -0.118 0.000 1.334 323 C CA -0.569 58.306 59.018 -0.238 0.000 1.731 323 C CB -0.913 26.649 27.740 -0.296 0.000 1.852 323 C HN 0.270 nan 8.230 nan 0.000 0.566 324 V N 4.304 124.157 119.914 -0.101 0.000 2.368 324 V HA 0.255 4.376 4.120 0.000 0.000 0.266 324 V C -1.757 174.335 176.094 -0.003 0.000 1.045 324 V CA -0.995 61.274 62.300 -0.052 0.000 0.899 324 V CB 0.474 32.262 31.823 -0.059 0.000 1.006 324 V HN 0.271 nan 8.190 nan 0.000 0.470 325 P HA 0.302 nan 4.420 nan 0.000 0.279 325 P C -0.181 177.150 177.300 0.051 0.000 1.276 325 P CA -0.403 62.718 63.100 0.034 0.000 0.801 325 P CB 0.597 32.326 31.700 0.048 0.000 1.127 326 T N 0.966 115.549 114.554 0.049 0.000 2.832 326 T HA 0.254 4.604 4.350 0.000 0.000 0.296 326 T C -0.272 174.529 174.700 0.170 0.000 0.968 326 T CA 0.129 62.293 62.100 0.107 0.000 1.107 326 T CB -0.305 68.629 68.868 0.110 0.000 0.916 326 T HN 0.206 nan 8.240 nan 0.000 0.517 327 F N 5.970 125.914 119.950 -0.010 0.000 2.424 327 F HA 0.521 5.048 4.527 0.000 0.000 0.356 327 F C -0.211 175.539 175.800 -0.084 0.000 1.110 327 F CA -1.356 56.615 58.000 -0.048 0.000 1.161 327 F CB 0.243 39.231 39.000 -0.021 0.000 1.115 327 F HN 0.328 nan 8.300 nan 0.000 0.507 328 V N 5.781 125.361 119.914 -0.557 0.000 2.656 328 V HA 0.728 4.848 4.120 0.000 0.000 0.307 328 V C -1.069 174.647 176.094 -0.630 0.000 1.051 328 V CA -0.991 60.945 62.300 -0.607 0.000 0.893 328 V CB 1.006 32.460 31.823 -0.615 0.000 0.999 328 V HN 0.799 nan 8.190 nan 0.000 0.426 329 V N 2.229 121.840 119.914 -0.505 0.000 2.370 329 V HA 0.517 4.637 4.120 0.000 0.000 0.279 329 V C -0.202 175.795 176.094 -0.160 0.000 1.029 329 V CA -0.008 62.120 62.300 -0.287 0.000 0.870 329 V CB 1.132 32.811 31.823 -0.241 0.000 0.984 329 V HN 1.037 nan 8.190 nan 0.000 0.451 330 D N 5.995 126.354 120.400 -0.068 0.000 2.338 330 D HA 0.374 5.014 4.640 0.000 0.000 0.255 330 D C 0.461 176.723 176.300 -0.062 0.000 1.237 330 D CA 0.401 54.377 54.000 -0.041 0.000 0.883 330 D CB 1.392 42.193 40.800 0.002 0.000 1.087 330 D HN 0.991 nan 8.370 nan 0.000 0.485 331 A N 5.409 128.183 122.820 -0.076 0.000 2.491 331 A HA 0.310 4.630 4.320 0.000 0.000 0.261 331 A C -2.127 175.394 177.584 -0.106 0.000 1.101 331 A CA -0.954 51.030 52.037 -0.088 0.000 0.772 331 A CB 0.017 18.963 19.000 -0.090 0.000 1.043 331 A HN 0.391 nan 8.150 nan 0.000 0.501 332 P HA 0.259 nan 4.420 nan 0.000 0.265 332 P C 1.105 178.277 177.300 -0.213 0.000 1.193 332 P CA 1.782 64.815 63.100 -0.111 0.000 0.765 332 P CB 0.748 32.407 31.700 -0.068 0.000 0.823 333 G N 2.370 110.929 108.800 -0.402 0.000 2.194 333 G HA2 -0.085 3.875 3.960 0.000 0.000 0.236 333 G HA3 -0.085 3.875 3.960 0.000 0.000 0.236 333 G C 0.770 175.249 174.900 -0.702 0.000 0.987 333 G CA 0.226 44.838 45.100 -0.813 0.000 0.635 333 G HN 1.059 nan 8.290 nan 0.000 0.520 334 G N -0.892 107.689 108.800 -0.365 0.000 2.132 334 G HA2 0.166 4.126 3.960 0.000 0.000 0.228 334 G HA3 0.166 4.126 3.960 0.000 0.000 0.228 334 G C 1.628 176.405 174.900 -0.204 0.000 1.000 334 G CA 1.114 46.083 45.100 -0.218 0.000 0.693 334 G HN 1.928 nan 8.290 nan 0.000 0.515 335 G N -0.308 108.387 108.800 -0.174 0.000 2.776 335 G HA2 0.528 4.488 3.960 0.000 0.000 0.209 335 G HA3 0.528 4.488 3.960 0.000 0.000 0.209 335 G C 1.458 176.301 174.900 -0.095 0.000 1.145 335 G CA 1.585 46.609 45.100 -0.126 0.000 0.791 335 G HN 2.165 nan 8.290 nan 0.000 0.530 336 G N -0.309 108.422 108.800 -0.116 0.000 2.660 336 G HA2 -0.164 3.797 3.960 0.000 0.000 0.247 336 G HA3 -0.164 3.797 3.960 0.000 0.000 0.247 336 G C -0.475 174.458 174.900 0.055 0.000 1.328 336 G CA -0.604 44.491 45.100 -0.008 0.000 0.884 336 G HN 0.467 nan 8.290 nan 0.000 0.531 337 K N 0.696 121.171 120.400 0.124 0.000 2.316 337 K HA 0.519 4.839 4.320 0.000 0.000 0.289 337 K C -0.269 176.276 176.600 -0.092 0.000 1.070 337 K CA 0.013 56.257 56.287 -0.072 0.000 0.928 337 K CB 1.024 33.367 32.500 -0.260 0.000 1.039 337 K HN 0.443 nan 8.250 nan 0.000 0.480 338 T N 5.640 120.114 114.554 -0.133 0.000 2.756 338 T HA 0.273 4.623 4.350 0.000 0.000 0.290 338 T C -2.413 172.180 174.700 -0.178 0.000 0.985 338 T CA -1.916 60.114 62.100 -0.116 0.000 0.955 338 T CB 1.091 69.900 68.868 -0.099 0.000 0.930 338 T HN 0.330 nan 8.240 nan 0.000 0.451 339 P HA 0.413 nan 4.420 nan 0.000 0.275 339 P C -0.727 176.508 177.300 -0.109 0.000 1.227 339 P CA -0.315 62.713 63.100 -0.121 0.000 0.781 339 P CB 0.773 32.453 31.700 -0.033 0.000 0.906 343 N N 0.014 118.561 118.700 -0.255 0.000 2.444 343 N HA 0.316 5.056 4.740 0.000 0.000 0.271 343 N C -0.363 174.929 175.510 -0.363 0.000 1.069 343 N CA -0.407 52.533 53.050 -0.184 0.000 0.965 343 N CB 0.827 39.263 38.487 -0.084 0.000 1.092 343 N HN 0.397 nan 8.380 nan 0.000 0.476 344 Y N 0.289 120.602 120.300 0.023 0.000 2.498 344 Y HA 0.206 4.756 4.550 0.000 0.000 0.259 344 Y C 0.473 176.380 175.900 0.012 0.000 1.086 344 Y CA -0.320 57.793 58.100 0.021 0.000 1.287 344 Y CB 0.700 39.175 38.460 0.025 0.000 1.146 344 Y HN 0.270 nan 8.280 nan 0.000 0.523 345 V N 3.613 123.605 119.914 0.129 0.000 2.461 345 V HA 0.070 4.191 4.120 0.000 0.000 0.275 345 V C 0.991 177.108 176.094 0.039 0.000 1.047 345 V CA -0.099 62.245 62.300 0.073 0.000 0.955 345 V CB 0.968 32.823 31.823 0.054 0.000 0.988 345 V HN 0.354 nan 8.190 nan 0.000 0.471 346 I N 1.345 121.934 120.570 0.032 0.000 4.032 346 I HA 0.461 4.631 4.170 0.000 0.000 0.313 346 I C 0.730 176.857 176.117 0.016 0.000 1.272 346 I CA 0.333 61.643 61.300 0.016 0.000 1.307 346 I CB 0.876 38.882 38.000 0.010 0.000 1.155 346 I HN 0.544 nan 8.210 nan 0.000 0.431 347 S N 0.145 115.858 115.700 0.021 0.000 2.636 347 S HA 0.574 5.045 4.470 0.000 0.000 0.268 347 S C -1.919 172.695 174.600 0.022 0.000 1.159 347 S CA -0.559 57.653 58.200 0.020 0.000 0.815 347 S CB 1.689 64.899 63.200 0.017 0.000 1.130 347 S HN 0.570 nan 8.310 nan 0.000 0.471 348 Q N 0.098 119.910 119.800 0.021 0.000 2.578 348 Q HA 0.691 5.031 4.340 0.000 0.000 0.284 348 Q C -1.249 174.765 176.000 0.023 0.000 0.960 348 Q CA -0.903 54.912 55.803 0.020 0.000 0.809 348 Q CB 1.190 29.940 28.738 0.021 0.000 1.462 348 Q HN 0.730 nan 8.270 nan 0.000 0.392 349 S N -0.532 115.175 115.700 0.011 0.000 2.971 349 S HA 0.384 4.854 4.470 0.000 0.000 0.320 349 S C 0.890 175.507 174.600 0.027 0.000 1.111 349 S CA 0.050 58.274 58.200 0.041 0.000 0.870 349 S CB 0.277 63.502 63.200 0.041 0.000 1.331 349 S HN 0.927 nan 8.310 nan 0.000 0.635 350 H N 0.950 120.029 119.070 0.016 0.000 2.457 350 H HA 0.046 4.603 4.556 0.000 0.000 0.294 350 H C 0.137 175.477 175.328 0.020 0.000 1.064 350 H CA 1.812 57.871 56.048 0.019 0.000 1.330 350 H CB -0.490 29.282 29.762 0.017 0.000 1.395 350 H HN 0.770 nan 8.280 nan 0.000 0.541 351 D N -0.733 119.306 120.400 -0.602 0.000 2.636 351 D HA 0.224 4.864 4.640 0.000 0.000 0.270 351 D C -0.254 175.907 176.300 -0.231 0.000 1.430 351 D CA -0.483 53.286 54.000 -0.384 0.000 0.796 351 D CB 0.284 40.807 40.800 -0.462 0.000 1.117 351 D HN 0.188 nan 8.370 nan 0.000 0.480 352 K N -0.120 120.186 120.400 -0.157 0.000 2.502 352 K HA 0.632 4.952 4.320 0.000 0.000 0.257 352 K C -1.458 175.143 176.600 0.000 0.000 0.938 352 K CA -0.961 55.287 56.287 -0.066 0.000 0.819 352 K CB 3.355 35.811 32.500 -0.073 0.000 1.333 352 K HN -0.171 nan 8.250 nan 0.000 0.434 353 V N 3.480 123.432 119.914 0.064 0.000 2.540 353 V HA 0.426 4.547 4.120 0.000 0.000 0.302 353 V C -0.532 175.604 176.094 0.069 0.000 1.035 353 V CA -0.958 61.382 62.300 0.066 0.000 0.873 353 V CB 1.666 33.536 31.823 0.078 0.000 0.992 353 V HN 0.601 nan 8.190 nan 0.000 0.428 354 I N 5.839 126.437 120.570 0.046 0.000 2.336 354 I HA 0.510 4.680 4.170 0.000 0.000 0.292 354 I C -0.304 175.844 176.117 0.050 0.000 0.991 354 I CA -0.270 61.056 61.300 0.044 0.000 1.227 354 I CB 1.271 39.288 38.000 0.028 0.000 1.366 354 I HN 0.410 nan 8.210 nan 0.000 0.466 355 L N 6.585 127.844 121.223 0.060 0.000 2.341 355 L HA 0.627 4.967 4.340 0.000 0.000 0.267 355 L C -0.079 176.837 176.870 0.077 0.000 1.009 355 L CA -0.736 54.150 54.840 0.076 0.000 0.819 355 L CB 1.953 44.058 42.059 0.077 0.000 1.323 355 L HN 0.622 nan 8.230 nan 0.000 0.425 356 R N 0.270 120.836 120.500 0.110 0.000 2.854 356 R HA 0.738 5.078 4.340 0.000 0.000 0.271 356 R C -0.867 175.554 176.300 0.202 0.000 0.996 356 R CA -0.756 55.403 56.100 0.098 0.000 0.961 356 R CB 1.049 31.380 30.300 0.051 0.000 1.182 356 R HN 0.628 nan 8.270 nan 0.000 0.479 357 N N 0.802 119.585 118.700 0.139 0.000 3.002 357 N HA 0.175 4.915 4.740 0.000 0.000 0.331 357 N C 0.401 176.021 175.510 0.184 0.000 1.384 357 N CA -0.968 52.203 53.050 0.202 0.000 0.780 357 N CB -0.052 38.474 38.487 0.065 0.000 1.492 357 N HN 0.675 nan 8.380 nan 0.000 0.608 358 F N -0.675 119.337 119.950 0.104 0.000 2.293 358 F HA 0.232 4.760 4.527 0.001 0.000 0.300 358 F C 1.287 177.089 175.800 0.004 0.000 1.086 358 F CA 0.832 58.868 58.000 0.060 0.000 1.375 358 F CB -0.381 38.531 39.000 -0.147 0.000 1.045 358 F HN 0.485 nan 8.300 nan 0.000 0.516 359 E N 0.496 120.210 120.200 -0.809 0.000 2.435 359 E HA 0.183 4.533 4.350 0.000 0.000 0.195 359 E C 1.754 178.219 176.600 -0.225 0.000 1.029 359 E CA 0.492 56.560 56.400 -0.553 0.000 0.865 359 E CB -0.126 29.180 29.700 -0.658 0.000 0.833 359 E HN 0.628 nan 8.360 nan 0.000 0.510 360 G N 1.002 109.715 108.800 -0.144 0.000 2.141 360 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 360 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 360 G C 0.290 175.149 174.900 -0.069 0.000 0.982 360 G CA 0.054 45.112 45.100 -0.070 0.000 0.662 360 G HN 0.153 nan 8.290 nan 0.000 0.527 361 V N 1.251 121.104 119.914 -0.101 0.000 2.614 361 V HA 0.492 4.612 4.120 0.000 0.000 0.291 361 V C 0.903 176.980 176.094 -0.028 0.000 1.049 361 V CA 0.086 62.344 62.300 -0.070 0.000 1.038 361 V CB 1.464 33.232 31.823 -0.092 0.000 0.980 361 V HN 0.308 nan 8.190 nan 0.000 0.481 362 I N 4.854 125.415 120.570 -0.014 0.000 2.378 362 I HA 0.529 4.699 4.170 0.000 0.000 0.291 362 I C 0.262 176.385 176.117 0.009 0.000 0.992 362 I CA 0.094 61.398 61.300 0.006 0.000 1.154 362 I CB 1.893 39.895 38.000 0.003 0.000 1.315 362 I HN 0.774 nan 8.210 nan 0.000 0.448 363 T N 0.916 115.484 114.554 0.024 0.000 2.864 363 T HA 0.524 4.874 4.350 0.000 0.000 0.289 363 T C -0.469 174.255 174.700 0.041 0.000 1.082 363 T CA -0.872 61.244 62.100 0.027 0.000 1.009 363 T CB 1.780 70.670 68.868 0.037 0.000 1.234 363 T HN 0.352 nan 8.240 nan 0.000 0.526 364 T N 1.659 116.235 114.554 0.037 0.000 2.770 364 T HA 0.438 4.788 4.350 0.000 0.000 0.283 364 T C -1.465 173.273 174.700 0.063 0.000 0.988 364 T CA -0.460 61.662 62.100 0.037 0.000 0.957 364 T CB 0.332 69.198 68.868 -0.004 0.000 0.930 364 T HN 0.576 nan 8.240 nan 0.000 0.443 365 Y N 2.621 122.907 120.300 -0.023 0.000 2.335 365 Y HA 0.464 5.014 4.550 0.000 0.000 0.339 365 Y C -0.085 175.790 175.900 -0.042 0.000 0.987 365 Y CA -0.638 57.444 58.100 -0.029 0.000 1.140 365 Y CB 0.903 39.347 38.460 -0.028 0.000 1.173 365 Y HN 0.569 nan 8.280 nan 0.000 0.486 366 S N 5.890 121.228 115.700 -0.603 0.000 2.452 366 S HA 0.264 4.734 4.470 0.000 0.000 0.284 366 S C -0.542 173.763 174.600 -0.492 0.000 1.171 366 S CA -0.839 57.116 58.200 -0.408 0.000 1.064 366 S CB 0.554 63.573 63.200 -0.302 0.000 0.967 366 S HN 0.679 nan 8.310 nan 0.000 0.484 367 E N 3.367 123.450 120.200 -0.194 0.000 2.318 367 E HA 0.285 4.635 4.350 0.000 0.000 0.265 367 E C -2.146 174.418 176.600 -0.061 0.000 1.069 367 E CA -2.035 54.331 56.400 -0.056 0.000 0.893 367 E CB 0.270 29.976 29.700 0.010 0.000 1.076 367 E HN 0.368 nan 8.360 nan 0.000 0.414 368 P HA 0.018 nan 4.420 nan 0.000 0.268 368 P C -0.351 176.982 177.300 0.054 0.000 1.204 368 P CA 0.164 63.282 63.100 0.030 0.000 0.768 368 P CB 0.665 32.419 31.700 0.090 0.000 0.842 369 I N 2.574 123.174 120.570 0.049 0.000 2.575 369 I HA -0.029 4.141 4.170 0.000 0.000 0.285 369 I C 0.474 176.649 176.117 0.096 0.000 1.085 369 I CA -0.045 61.297 61.300 0.070 0.000 1.403 369 I CB -0.335 37.697 38.000 0.053 0.000 1.409 369 I HN 0.614 nan 8.210 nan 0.000 0.557 370 N N 3.915 122.679 118.700 0.107 0.000 2.754 370 N HA -0.299 4.441 4.740 0.000 0.000 0.248 370 N C -0.920 174.662 175.510 0.120 0.000 1.093 370 N CA 0.288 53.395 53.050 0.094 0.000 0.699 370 N CB -1.287 37.233 38.487 0.056 0.000 1.016 370 N HN 0.544 nan 8.380 nan 0.000 0.552 371 Y N 1.263 121.580 120.300 0.027 0.000 2.411 371 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 371 Y C 0.519 176.432 175.900 0.022 0.000 1.186 371 Y CA 0.604 58.719 58.100 0.025 0.000 1.381 371 Y CB 1.139 39.617 38.460 0.030 0.000 1.273 371 Y HN 0.060 nan 8.280 nan 0.000 0.546 372 T N 7.236 121.358 114.554 -0.720 0.000 2.909 372 T HA 0.515 4.866 4.350 0.000 0.000 0.299 372 T C -2.918 171.143 174.700 -1.065 0.000 1.073 372 T CA -2.056 59.636 62.100 -0.680 0.000 0.999 372 T CB 1.238 69.943 68.868 -0.270 0.000 1.098 372 T HN 0.496 nan 8.240 nan 0.000 0.477 373 P HA 0.304 nan 4.420 nan 0.000 0.268 373 P C 0.516 177.682 177.300 -0.223 0.000 1.205 373 P CA -0.106 62.774 63.100 -0.365 0.000 0.771 373 P CB 0.496 32.165 31.700 -0.053 0.000 0.858 374 G N 0.757 109.485 108.800 -0.120 0.000 3.159 374 G HA2 0.003 3.963 3.960 0.000 0.000 0.232 374 G HA3 0.003 3.963 3.960 0.000 0.000 0.232 374 G C 0.143 175.027 174.900 -0.026 0.000 1.116 374 G CA 0.067 45.124 45.100 -0.072 0.000 0.767 374 G HN 0.646 nan 8.290 nan 0.000 0.547 375 C N 1.406 120.699 119.300 -0.010 0.000 2.648 375 C HA 0.335 4.795 4.460 0.000 0.000 0.415 375 C C 0.763 175.749 174.990 -0.006 0.000 1.366 375 C CA -0.375 58.644 59.018 0.002 0.000 1.756 375 C CB -0.758 26.991 27.740 0.014 0.000 2.549 375 C HN 0.440 nan 8.230 nan 0.000 0.597 376 N N 3.530 122.228 118.700 -0.003 0.000 2.389 376 N HA 0.183 4.923 4.740 0.000 0.000 0.260 376 N C 0.325 175.835 175.510 -0.000 0.000 1.191 376 N CA -0.357 52.691 53.050 -0.004 0.000 0.885 376 N CB 0.119 38.603 38.487 -0.006 0.000 1.162 376 N HN 0.874 nan 8.380 nan 0.000 0.512 377 C N -0.941 118.361 119.300 0.003 0.000 2.767 377 C HA 0.199 4.659 4.460 0.000 0.000 0.353 377 C C 1.716 176.708 174.990 0.003 0.000 1.376 377 C CA -0.421 58.600 59.018 0.004 0.000 2.284 377 C CB 0.759 28.503 27.740 0.006 0.000 2.535 377 C HN 0.385 nan 8.230 nan 0.000 0.745 378 D N -0.019 120.383 120.400 0.004 0.000 2.219 378 D HA -0.115 4.525 4.640 0.000 0.000 0.205 378 D C 2.132 178.435 176.300 0.005 0.000 0.970 378 D CA 1.616 55.619 54.000 0.004 0.000 0.851 378 D CB -0.203 40.600 40.800 0.005 0.000 0.943 378 D HN 0.643 nan 8.370 nan 0.000 0.488 379 V N -0.155 119.763 119.914 0.006 0.000 2.407 379 V HA -0.169 3.951 4.120 0.000 0.000 0.245 379 V C 2.243 178.340 176.094 0.005 0.000 1.041 379 V CA 1.344 63.648 62.300 0.007 0.000 1.040 379 V CB -0.589 31.240 31.823 0.009 0.000 0.671 379 V HN 0.189 nan 8.190 nan 0.000 0.455 380 C N 2.017 121.320 119.300 0.004 0.000 2.419 380 C HA -0.080 4.381 4.460 0.000 0.000 0.281 380 C C 2.855 177.844 174.990 -0.002 0.000 1.336 380 C CA 1.785 60.804 59.018 0.002 0.000 1.770 380 C CB -1.638 26.102 27.740 0.001 0.000 1.929 380 C HN 0.838 nan 8.230 nan 0.000 0.509 381 T N -2.790 111.763 114.554 -0.001 0.000 3.107 381 T HA 0.351 4.701 4.350 0.000 0.000 0.249 381 T C 1.471 176.171 174.700 -0.001 0.000 1.096 381 T CA 1.143 63.241 62.100 -0.003 0.000 1.012 381 T CB -0.037 68.830 68.868 -0.003 0.000 0.977 381 T HN 0.888 nan 8.240 nan 0.000 0.527 382 G N 1.957 110.758 108.800 0.002 0.000 2.159 382 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 382 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 382 G C 0.869 175.771 174.900 0.004 0.000 0.977 382 G CA 0.367 45.469 45.100 0.003 0.000 0.652 382 G HN 0.538 nan 8.290 nan 0.000 0.531 383 K N 0.087 120.489 120.400 0.003 0.000 2.288 383 K HA 0.018 4.338 4.320 0.000 0.000 0.201 383 K C 1.234 177.837 176.600 0.005 0.000 1.048 383 K CA 1.486 57.775 56.287 0.003 0.000 0.956 383 K CB 0.097 32.599 32.500 0.002 0.000 0.746 383 K HN 0.756 nan 8.250 nan 0.000 0.461 384 K N 0.414 120.818 120.400 0.006 0.000 2.512 384 K HA 0.385 4.705 4.320 0.000 0.000 0.263 384 K C -1.515 175.093 176.600 0.012 0.000 0.966 384 K CA -0.980 55.312 56.287 0.009 0.000 0.851 384 K CB 1.969 34.474 32.500 0.008 0.000 1.395 384 K HN -0.332 nan 8.250 nan 0.000 0.440 385 K N 1.178 121.587 120.400 0.016 0.000 2.156 385 K HA 0.407 4.727 4.320 0.000 0.000 0.271 385 K C -1.153 175.467 176.600 0.033 0.000 0.995 385 K CA -0.817 55.485 56.287 0.024 0.000 0.890 385 K CB 2.046 34.562 32.500 0.027 0.000 1.073 385 K HN 0.468 nan 8.250 nan 0.000 0.454 386 V N 2.894 122.831 119.914 0.038 0.000 2.588 386 V HA 0.380 4.500 4.120 0.000 0.000 0.304 386 V C -1.236 174.904 176.094 0.076 0.000 1.042 386 V CA -0.673 61.660 62.300 0.054 0.000 0.877 386 V CB 1.403 33.246 31.823 0.034 0.000 0.996 386 V HN 0.920 nan 8.190 nan 0.000 0.425 387 H N 6.069 125.140 119.070 0.002 0.000 2.610 387 H HA 0.633 5.189 4.556 0.000 0.000 0.336 387 H C -0.569 174.762 175.328 0.005 0.000 1.087 387 H CA -0.129 55.920 56.048 0.003 0.000 1.405 387 H CB 1.055 30.817 29.762 0.001 0.000 1.460 387 H HN 0.671 nan 8.280 nan 0.000 0.538 388 K N 4.596 124.667 120.400 -0.549 0.000 2.345 388 K HA 0.274 4.594 4.320 0.000 0.000 0.255 388 K C -0.881 175.345 176.600 -0.624 0.000 0.934 388 K CA -0.999 55.034 56.287 -0.423 0.000 0.801 388 K CB 2.601 34.989 32.500 -0.186 0.000 1.137 388 K HN 0.408 nan 8.250 nan 0.000 0.424 389 V N 1.976 121.658 119.914 -0.388 0.000 2.924 389 V HA 0.261 4.381 4.120 0.000 0.000 0.305 389 V C 1.381 177.415 176.094 -0.100 0.000 1.073 389 V CA 1.509 63.701 62.300 -0.180 0.000 1.098 389 V CB 0.635 32.452 31.823 -0.010 0.000 1.000 389 V HN 1.062 nan 8.190 nan 0.000 0.484 390 G N 3.284 112.058 108.800 -0.043 0.000 2.556 390 G HA2 -0.268 3.693 3.960 0.000 0.000 0.283 390 G HA3 -0.268 3.693 3.960 0.000 0.000 0.283 390 G C 1.005 175.889 174.900 -0.028 0.000 1.177 390 G CA 1.018 46.106 45.100 -0.020 0.000 0.978 390 G HN 1.699 nan 8.290 nan 0.000 0.554 391 V N 0.170 120.071 119.914 -0.021 0.000 2.548 391 V HA 0.323 4.443 4.120 0.000 0.000 0.249 391 V C 3.093 179.171 176.094 -0.027 0.000 1.055 391 V CA 2.785 65.074 62.300 -0.019 0.000 1.065 391 V CB -0.948 30.869 31.823 -0.011 0.000 0.681 391 V HN 2.221 nan 8.190 nan 0.000 0.462 392 A N 0.835 123.634 122.820 -0.035 0.000 1.978 392 A HA -0.009 4.311 4.320 0.000 0.000 0.220 392 A C 2.365 179.911 177.584 -0.063 0.000 1.170 392 A CA 1.903 53.914 52.037 -0.044 0.000 0.636 392 A CB -1.482 17.489 19.000 -0.048 0.000 0.810 392 A HN 0.782 nan 8.150 nan 0.000 0.448 393 G N -0.555 108.192 108.800 -0.089 0.000 2.408 393 G HA2 -0.062 3.899 3.960 0.000 0.000 0.217 393 G HA3 -0.062 3.899 3.960 0.000 0.000 0.217 393 G C 1.321 176.192 174.900 -0.048 0.000 1.150 393 G CA 1.016 46.053 45.100 -0.104 0.000 0.776 393 G HN 0.348 nan 8.290 nan 0.000 0.542 394 L N 0.031 121.236 121.223 -0.031 0.000 2.056 394 L HA 0.091 4.432 4.340 0.000 0.000 0.207 394 L C 2.669 179.534 176.870 -0.009 0.000 1.078 394 L CA 0.871 55.703 54.840 -0.013 0.000 0.749 394 L CB -0.875 41.178 42.059 -0.009 0.000 0.901 394 L HN 0.093 nan 8.230 nan 0.000 0.433 395 L N -0.756 120.459 121.223 -0.013 0.000 2.217 395 L HA -0.107 4.234 4.340 0.000 0.000 0.211 395 L C 1.919 178.787 176.870 -0.005 0.000 1.107 395 L CA 1.223 56.060 54.840 -0.005 0.000 0.783 395 L CB -1.186 40.869 42.059 -0.007 0.000 0.919 395 L HN 0.348 nan 8.230 nan 0.000 0.442 396 N N -0.221 118.469 118.700 -0.016 0.000 2.461 396 N HA 0.047 4.787 4.740 0.000 0.000 0.188 396 N C 1.167 176.673 175.510 -0.006 0.000 1.134 396 N CA 0.829 53.870 53.050 -0.015 0.000 0.878 396 N CB 0.182 38.647 38.487 -0.036 0.000 0.972 396 N HN 0.315 nan 8.380 nan 0.000 0.456 397 G N -0.004 108.795 108.800 -0.003 0.000 2.141 397 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 397 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 397 G C -0.675 174.229 174.900 0.007 0.000 0.982 397 G CA -0.029 45.074 45.100 0.004 0.000 0.662 397 G HN 0.509 nan 8.290 nan 0.000 0.527 398 E N 0.484 120.686 120.200 0.003 0.000 2.081 398 E HA 0.517 4.867 4.350 0.000 0.000 0.281 398 E C 0.998 177.607 176.600 0.015 0.000 0.986 398 E CA -0.118 56.292 56.400 0.016 0.000 0.796 398 E CB 1.156 30.871 29.700 0.026 0.000 1.085 398 E HN 1.451 nan 8.360 nan 0.000 0.398 402 L N 2.247 123.471 121.223 0.003 0.000 2.265 402 L HA 0.501 4.841 4.340 0.000 0.000 0.289 402 L C -0.019 176.851 176.870 0.001 0.000 1.033 402 L CA -0.220 54.621 54.840 0.002 0.000 0.814 402 L CB 1.416 43.475 42.059 0.001 0.000 1.203 402 L HN 0.752 nan 8.230 nan 0.000 0.423 403 E N 3.934 124.135 120.200 0.001 0.000 2.179 403 E HA 0.463 4.813 4.350 0.000 0.000 0.275 403 E C -2.297 174.302 176.600 -0.002 0.000 0.945 403 E CA -1.954 54.446 56.400 -0.000 0.000 0.792 403 E CB 1.292 30.993 29.700 0.001 0.000 1.125 403 E HN 0.365 nan 8.360 nan 0.000 0.397 404 P HA -0.004 nan 4.420 nan 0.000 0.271 404 P C -0.568 176.730 177.300 -0.003 0.000 1.218 404 P CA -0.564 62.533 63.100 -0.005 0.000 0.780 404 P CB 0.451 32.148 31.700 -0.006 0.000 0.901 405 V N -0.051 119.860 119.914 -0.004 0.000 2.740 405 V HA 0.430 4.550 4.120 0.000 0.000 0.303 405 V C 1.216 177.308 176.094 -0.003 0.000 1.054 405 V CA 0.574 62.872 62.300 -0.003 0.000 1.106 405 V CB -0.091 31.730 31.823 -0.003 0.000 0.957 405 V HN 0.997 nan 8.190 nan 0.000 0.486 406 G N 3.178 111.977 108.800 -0.002 0.000 2.176 406 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 406 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 406 G C 0.192 175.091 174.900 -0.001 0.000 0.979 406 G CA 0.085 45.184 45.100 -0.002 0.000 0.641 406 G HN 1.226 nan 8.290 nan 0.000 0.530 407 L N 1.598 122.820 121.223 -0.002 0.000 2.771 407 L HA -0.017 4.324 4.340 0.000 0.000 0.278 407 L C 1.719 178.589 176.870 -0.001 0.000 1.175 407 L CA 1.250 56.089 54.840 -0.001 0.000 0.973 407 L CB 0.125 42.184 42.059 -0.001 0.000 1.286 407 L HN 0.485 nan 8.230 nan 0.000 0.481 408 E N 3.807 124.007 120.200 -0.001 0.000 2.150 408 E HA -0.245 4.106 4.350 0.000 0.000 0.193 408 E C 1.795 178.395 176.600 0.000 0.000 0.985 408 E CA 0.901 57.301 56.400 -0.000 0.000 0.814 408 E CB 0.140 29.840 29.700 -0.000 0.000 0.752 408 E HN 0.609 nan 8.360 nan 0.000 0.466 409 R N 1.075 121.575 120.500 0.000 0.000 2.120 409 R HA -0.102 4.238 4.340 0.000 0.000 0.234 409 R C 1.546 177.846 176.300 0.000 0.000 1.123 409 R CA 1.146 57.246 56.100 0.000 0.000 0.975 409 R CB 0.091 30.392 30.300 0.000 0.000 0.866 409 R HN 0.040 nan 8.270 nan 0.000 0.446 410 N N 0.601 119.302 118.700 0.000 0.000 2.494 410 N HA -0.043 4.698 4.740 0.000 0.000 0.182 410 N C -0.097 175.414 175.510 0.000 0.000 1.076 410 N CA 0.632 53.682 53.050 0.000 0.000 0.908 410 N CB 0.173 38.660 38.487 0.000 0.000 0.967 410 N HN 0.238 nan 8.380 nan 0.000 0.449 411 K N 0.000 120.400 120.400 0.000 0.000 2.780 411 K HA 0.000 4.320 4.320 0.000 0.000 0.191 411 K CA 0.000 56.287 56.287 0.000 0.000 0.838 411 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 411 K HN 0.000 nan 8.250 nan 0.000 0.543