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 1nhj_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXMPIQVLP PQLANQIAAG EVVERPASVV KELVENSLDA GATRIDIDIE DATA SEQUENCE RGGAKLIRIR DNGCGIKKDE LALALARHAT SKIASLDDLE AIISLGFRGE DATA SEQUENCE ALPSISSVSR LTLTSRTAEQ QEAWQAYAEG RDMNVTVKPA AHPVGTTLEV DATA SEQUENCE LDLFYNTPAR RKFLRTEKTE FNHIDEIIRR IALARFDVTI NLSHNGKIVR DATA SEQUENCE QYRAVPEGGQ KERRLGAICG TAFLEQALAI EWQHGDLTLR GWVADPNHTT DATA SEQUENCE PALAEIQYCY VNGRMMRDRL INHAIRQACE DKLGADQQPA FVLYLEIDPH DATA SEQUENCE QVDVNVHPAK HEVRFHQSRL VHDFIYQGVL SVLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.627 174.600 0.044 0.000 1.055 -2 S CA 0.000 58.221 58.200 0.036 0.000 1.107 -2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 P HA 0.412 nan 4.420 nan 0.000 0.277 2 P C -0.936 176.357 177.300 -0.012 0.000 1.240 2 P CA -0.320 62.763 63.100 -0.030 0.000 0.798 2 P CB 0.797 32.475 31.700 -0.037 0.000 0.979 3 I N 1.779 122.344 120.570 -0.010 0.000 2.517 3 I HA 0.075 4.245 4.170 0.001 0.000 0.285 3 I C 0.893 177.007 176.117 -0.005 0.000 1.106 3 I CA 0.648 61.946 61.300 -0.004 0.000 1.402 3 I CB -0.085 37.912 38.000 -0.005 0.000 1.399 3 I HN 0.377 nan 8.210 nan 0.000 0.535 4 Q N 4.588 124.387 119.800 -0.002 0.000 2.389 4 Q HA 0.452 4.793 4.340 0.001 0.000 0.277 4 Q C -1.313 174.688 176.000 0.002 0.000 1.082 4 Q CA -0.768 55.034 55.803 -0.001 0.000 0.810 4 Q CB 2.855 31.593 28.738 -0.001 0.000 1.374 4 Q HN 0.407 nan 8.270 nan 0.000 0.422 5 V N 3.946 123.861 119.914 0.003 0.000 2.572 5 V HA 0.119 4.240 4.120 0.001 0.000 0.291 5 V C 0.325 176.423 176.094 0.007 0.000 1.039 5 V CA -0.093 62.211 62.300 0.006 0.000 1.055 5 V CB 0.478 32.305 31.823 0.007 0.000 0.969 5 V HN 0.715 nan 8.190 nan 0.000 0.482 6 L N 6.870 128.098 121.223 0.009 0.000 2.461 6 L HA 0.237 4.577 4.340 0.001 0.000 0.272 6 L C -1.944 174.931 176.870 0.009 0.000 1.197 6 L CA -1.327 53.518 54.840 0.008 0.000 0.836 6 L CB 0.182 42.246 42.059 0.009 0.000 1.105 6 L HN 0.472 nan 8.230 nan 0.000 0.477 7 P HA 0.078 nan 4.420 nan 0.000 0.269 7 P C -2.041 175.263 177.300 0.007 0.000 1.209 7 P CA -0.959 62.145 63.100 0.007 0.000 0.776 7 P CB 0.254 31.957 31.700 0.006 0.000 0.876 8 P HA -0.281 nan 4.420 nan 0.000 0.216 8 P C 1.568 178.869 177.300 0.002 0.000 1.167 8 P CA 1.638 64.741 63.100 0.005 0.000 0.914 8 P CB -0.062 31.642 31.700 0.006 0.000 0.793 9 Q N -1.072 118.731 119.800 0.006 0.000 2.096 9 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 9 Q C 2.034 178.036 176.000 0.003 0.000 0.982 9 Q CA 1.341 57.148 55.803 0.007 0.000 0.850 9 Q CB -0.680 28.065 28.738 0.012 0.000 0.901 9 Q HN 0.077 nan 8.270 nan 0.000 0.422 10 L N 0.380 121.604 121.223 0.001 0.000 2.093 10 L HA -0.016 4.325 4.340 0.001 0.000 0.208 10 L C 2.137 179.007 176.870 -0.001 0.000 1.085 10 L CA 2.064 56.904 54.840 -0.001 0.000 0.755 10 L CB -0.790 41.269 42.059 -0.001 0.000 0.904 10 L HN 0.223 nan 8.230 nan 0.000 0.435 11 A N -0.386 122.435 122.820 0.001 0.000 1.933 11 A HA -0.199 4.122 4.320 0.001 0.000 0.218 11 A C 2.087 179.667 177.584 -0.007 0.000 1.175 11 A CA 1.787 53.825 52.037 0.001 0.000 0.628 11 A CB -0.730 18.274 19.000 0.008 0.000 0.814 11 A HN 0.619 nan 8.150 nan 0.000 0.444 12 N N -0.209 118.484 118.700 -0.012 0.000 2.188 12 N HA -0.136 4.605 4.740 0.001 0.000 0.184 12 N C 1.874 177.380 175.510 -0.006 0.000 1.018 12 N CA 1.428 54.466 53.050 -0.021 0.000 0.858 12 N CB -0.340 38.133 38.487 -0.022 0.000 0.989 12 N HN 0.680 nan 8.380 nan 0.000 0.426 13 Q N 0.522 120.325 119.800 0.005 0.000 2.119 13 Q HA 0.038 4.379 4.340 0.001 0.000 0.201 13 Q C 2.108 178.114 176.000 0.010 0.000 0.972 13 Q CA 0.740 56.555 55.803 0.021 0.000 0.847 13 Q CB 0.020 28.770 28.738 0.019 0.000 0.903 13 Q HN 0.372 nan 8.270 nan 0.000 0.433 14 I N 0.680 121.248 120.570 -0.003 0.000 2.226 14 I HA -0.286 3.885 4.170 0.001 0.000 0.245 14 I C 2.362 178.467 176.117 -0.020 0.000 1.100 14 I CA 0.986 62.279 61.300 -0.012 0.000 1.374 14 I CB -0.312 37.681 38.000 -0.011 0.000 1.057 14 I HN 0.182 nan 8.210 nan 0.000 0.413 15 A N 0.553 123.360 122.820 -0.021 0.000 1.930 15 A HA -0.105 4.216 4.320 0.001 0.000 0.217 15 A C 2.515 180.079 177.584 -0.034 0.000 1.175 15 A CA 1.603 53.618 52.037 -0.035 0.000 0.627 15 A CB -0.728 18.248 19.000 -0.041 0.000 0.815 15 A HN 0.422 nan 8.150 nan 0.000 0.443 16 A N -0.463 122.353 122.820 -0.007 0.000 1.972 16 A HA 0.138 4.458 4.320 0.001 0.000 0.219 16 A C 2.303 179.910 177.584 0.039 0.000 1.169 16 A CA 1.750 53.802 52.037 0.025 0.000 0.635 16 A CB -1.175 17.866 19.000 0.069 0.000 0.810 16 A HN 0.703 nan 8.150 nan 0.000 0.446 17 G N -0.370 108.437 108.800 0.012 0.000 2.443 17 G HA2 -0.129 3.832 3.960 0.001 0.000 0.219 17 G HA3 -0.129 3.832 3.960 0.001 0.000 0.219 17 G C 1.292 176.168 174.900 -0.040 0.000 1.131 17 G CA 0.873 45.963 45.100 -0.017 0.000 0.775 17 G HN 0.693 nan 8.290 nan 0.000 0.547 18 E N -0.799 119.367 120.200 -0.056 0.000 2.442 18 E HA 0.192 4.542 4.350 0.001 0.000 0.195 18 E C 1.813 178.342 176.600 -0.119 0.000 1.030 18 E CA 0.012 56.354 56.400 -0.097 0.000 0.869 18 E CB 0.704 30.326 29.700 -0.129 0.000 0.857 18 E HN 0.298 nan 8.360 nan 0.000 0.505 19 V N -0.033 119.836 119.914 -0.076 0.000 3.350 19 V HA 0.072 4.193 4.120 0.001 0.000 0.246 19 V C 0.119 176.208 176.094 -0.009 0.000 1.363 19 V CA 0.183 62.435 62.300 -0.079 0.000 1.162 19 V CB 1.480 33.240 31.823 -0.105 0.000 0.947 19 V HN -0.105 nan 8.190 nan 0.000 0.454 20 V N 2.382 122.317 119.914 0.034 0.000 2.218 20 V HA 0.249 4.370 4.120 0.001 0.000 0.261 20 V C 1.162 177.359 176.094 0.172 0.000 1.142 20 V CA 0.482 62.836 62.300 0.090 0.000 0.965 20 V CB 0.602 32.481 31.823 0.095 0.000 1.190 20 V HN 0.615 nan 8.190 nan 0.000 0.478 21 E N 5.205 125.481 120.200 0.126 0.000 2.015 21 E HA -0.071 4.280 4.350 0.001 0.000 0.191 21 E C 1.141 177.863 176.600 0.203 0.000 0.991 21 E CA 0.907 57.371 56.400 0.106 0.000 0.802 21 E CB 0.344 30.077 29.700 0.055 0.000 0.759 21 E HN 0.738 nan 8.360 nan 0.000 0.447 22 R N -1.858 118.744 120.500 0.169 0.000 2.906 22 R HA 0.320 4.660 4.340 0.001 0.000 0.258 22 R C -2.372 173.987 176.300 0.099 0.000 1.156 22 R CA -1.335 54.882 56.100 0.195 0.000 0.996 22 R CB 0.374 30.713 30.300 0.066 0.000 1.259 22 R HN -0.245 nan 8.270 nan 0.000 0.462 23 P HA -0.173 nan 4.420 nan 0.000 0.216 23 P C 1.249 178.558 177.300 0.014 0.000 1.153 23 P CA 2.721 65.830 63.100 0.015 0.000 0.858 23 P CB -0.136 31.586 31.700 0.037 0.000 0.789 24 A N -0.860 121.974 122.820 0.024 0.000 1.978 24 A HA -0.209 4.112 4.320 0.001 0.000 0.220 24 A C 2.299 179.897 177.584 0.023 0.000 1.170 24 A CA 2.246 54.294 52.037 0.018 0.000 0.636 24 A CB -1.483 17.545 19.000 0.047 0.000 0.810 24 A HN 0.160 nan 8.150 nan 0.000 0.448 25 S N -0.611 115.112 115.700 0.038 0.000 2.387 25 S HA -0.089 4.382 4.470 0.001 0.000 0.226 25 S C 1.862 176.475 174.600 0.023 0.000 1.026 25 S CA 1.242 59.472 58.200 0.050 0.000 0.972 25 S CB -0.376 62.868 63.200 0.073 0.000 0.814 25 S HN 0.362 nan 8.310 nan 0.000 0.477 26 V N 1.664 121.580 119.914 0.004 0.000 2.343 26 V HA -0.139 3.982 4.120 0.001 0.000 0.247 26 V C 2.328 178.417 176.094 -0.009 0.000 1.051 26 V CA 1.391 63.681 62.300 -0.017 0.000 1.036 26 V CB -0.779 31.016 31.823 -0.046 0.000 0.654 26 V HN 0.330 nan 8.190 nan 0.000 0.451 27 V N 0.325 120.236 119.914 -0.005 0.000 2.295 27 V HA -0.323 3.797 4.120 0.001 0.000 0.246 27 V C 2.458 178.551 176.094 -0.002 0.000 1.049 27 V CA 2.472 64.770 62.300 -0.004 0.000 1.024 27 V CB -0.776 31.041 31.823 -0.010 0.000 0.648 27 V HN 0.619 nan 8.190 nan 0.000 0.447 28 K N 0.025 120.427 120.400 0.003 0.000 2.001 28 K HA -0.278 4.043 4.320 0.001 0.000 0.214 28 K C 2.153 178.759 176.600 0.008 0.000 1.050 28 K CA 2.141 58.434 56.287 0.010 0.000 0.934 28 K CB -0.249 32.272 32.500 0.034 0.000 0.718 28 K HN 0.437 nan 8.250 nan 0.000 0.443 29 E N 0.971 121.173 120.200 0.003 0.000 2.038 29 E HA -0.186 4.165 4.350 0.001 0.000 0.195 29 E C 2.258 178.853 176.600 -0.008 0.000 1.000 29 E CA 1.263 57.657 56.400 -0.010 0.000 0.803 29 E CB -0.312 29.374 29.700 -0.024 0.000 0.750 29 E HN 0.425 nan 8.360 nan 0.000 0.448 30 L N 0.566 121.786 121.223 -0.006 0.000 2.046 30 L HA -0.143 4.198 4.340 0.001 0.000 0.208 30 L C 2.604 179.477 176.870 0.006 0.000 1.077 30 L CA 0.796 55.636 54.840 -0.001 0.000 0.747 30 L CB -0.590 41.470 42.059 0.001 0.000 0.896 30 L HN -0.009 nan 8.230 nan 0.000 0.432 31 V N -0.105 119.812 119.914 0.006 0.000 2.427 31 V HA -0.228 3.893 4.120 0.001 0.000 0.248 31 V C 2.344 178.445 176.094 0.011 0.000 1.051 31 V CA 1.573 63.878 62.300 0.007 0.000 1.048 31 V CB -0.488 31.334 31.823 -0.002 0.000 0.666 31 V HN 0.460 nan 8.190 nan 0.000 0.456 32 E N 0.198 120.405 120.200 0.012 0.000 2.204 32 E HA -0.191 4.160 4.350 0.001 0.000 0.194 32 E C 1.988 178.600 176.600 0.021 0.000 0.989 32 E CA 1.029 57.442 56.400 0.021 0.000 0.824 32 E CB -0.196 29.518 29.700 0.023 0.000 0.756 32 E HN 0.575 nan 8.360 nan 0.000 0.477 33 N N 0.458 119.166 118.700 0.013 0.000 2.142 33 N HA -0.072 4.669 4.740 0.001 0.000 0.186 33 N C 1.869 177.391 175.510 0.021 0.000 1.023 33 N CA 0.866 53.924 53.050 0.013 0.000 0.852 33 N CB -0.216 38.274 38.487 0.005 0.000 0.998 33 N HN -0.032 nan 8.380 nan 0.000 0.424 34 S N 1.235 116.948 115.700 0.021 0.000 2.356 34 S HA 0.004 4.474 4.470 0.001 0.000 0.223 34 S C 2.122 176.739 174.600 0.029 0.000 1.032 34 S CA 0.634 58.850 58.200 0.027 0.000 1.005 34 S CB -0.289 62.928 63.200 0.027 0.000 0.867 34 S HN 0.249 nan 8.310 nan 0.000 0.449 35 L N 1.532 122.772 121.223 0.028 0.000 2.012 35 L HA -0.193 4.148 4.340 0.001 0.000 0.210 35 L C 2.186 179.078 176.870 0.038 0.000 1.073 35 L CA 1.323 56.182 54.840 0.032 0.000 0.748 35 L CB -0.774 41.305 42.059 0.032 0.000 0.891 35 L HN 0.232 nan 8.230 nan 0.000 0.431 36 D N 0.232 120.655 120.400 0.040 0.000 2.178 36 D HA -0.139 4.502 4.640 0.001 0.000 0.201 36 D C 1.994 178.317 176.300 0.038 0.000 0.980 36 D CA 1.400 55.426 54.000 0.043 0.000 0.842 36 D CB 0.017 40.844 40.800 0.045 0.000 0.948 36 D HN 0.321 nan 8.370 nan 0.000 0.472 37 A N -0.195 122.645 122.820 0.034 0.000 2.255 37 A HA 0.331 4.652 4.320 0.001 0.000 0.206 37 A C 1.770 179.375 177.584 0.034 0.000 1.193 37 A CA 1.126 53.182 52.037 0.032 0.000 0.794 37 A CB -0.436 18.582 19.000 0.030 0.000 0.794 37 A HN 0.261 nan 8.150 nan 0.000 0.481 38 G N -1.935 106.886 108.800 0.036 0.000 2.159 38 G HA2 0.054 4.015 3.960 0.001 0.000 0.256 38 G HA3 0.054 4.015 3.960 0.001 0.000 0.256 38 G C 0.513 175.434 174.900 0.036 0.000 0.977 38 G CA 0.331 45.452 45.100 0.036 0.000 0.652 38 G HN 1.707 nan 8.290 nan 0.000 0.531 39 A N -0.586 122.256 122.820 0.036 0.000 2.561 39 A HA 0.559 4.879 4.320 0.001 0.000 0.234 39 A C 1.351 178.957 177.584 0.036 0.000 1.055 39 A CA 1.844 53.904 52.037 0.037 0.000 0.756 39 A CB 0.341 19.363 19.000 0.037 0.000 0.986 39 A HN 0.770 nan 8.150 nan 0.000 0.505 40 T N 0.649 115.225 114.554 0.037 0.000 2.959 40 T HA 0.204 4.555 4.350 0.001 0.000 0.254 40 T C 0.736 175.459 174.700 0.038 0.000 1.003 40 T CA 0.286 62.408 62.100 0.037 0.000 0.950 40 T CB -0.047 68.843 68.868 0.037 0.000 1.090 40 T HN 0.702 nan 8.240 nan 0.000 0.503 41 R N 1.324 121.847 120.500 0.038 0.000 2.514 41 R HA 0.595 4.936 4.340 0.001 0.000 0.296 41 R C -1.954 174.370 176.300 0.041 0.000 1.012 41 R CA -0.454 55.670 56.100 0.040 0.000 0.897 41 R CB 0.915 31.237 30.300 0.037 0.000 1.184 41 R HN 0.179 nan 8.270 nan 0.000 0.440 42 I N 4.056 124.652 120.570 0.042 0.000 2.447 42 I HA 0.288 4.459 4.170 0.001 0.000 0.287 42 I C -0.923 175.224 176.117 0.050 0.000 1.023 42 I CA -0.919 60.407 61.300 0.043 0.000 1.083 42 I CB 2.156 40.175 38.000 0.032 0.000 1.245 42 I HN 0.461 nan 8.210 nan 0.000 0.434 43 D N 8.036 128.465 120.400 0.049 0.000 2.303 43 D HA 0.529 5.170 4.640 0.001 0.000 0.236 43 D C -0.368 175.966 176.300 0.056 0.000 1.068 43 D CA -0.111 53.921 54.000 0.053 0.000 0.830 43 D CB 2.707 43.532 40.800 0.043 0.000 1.109 43 D HN 0.299 nan 8.370 nan 0.000 0.496 44 I N 2.010 122.620 120.570 0.066 0.000 2.389 44 I HA 0.173 4.344 4.170 0.001 0.000 0.288 44 I C -0.363 175.805 176.117 0.085 0.000 0.999 44 I CA -0.680 60.662 61.300 0.069 0.000 1.129 44 I CB 1.675 39.715 38.000 0.067 0.000 1.288 44 I HN 0.003 nan 8.210 nan 0.000 0.444 45 D N 7.681 128.126 120.400 0.076 0.000 2.408 45 D HA 0.486 5.127 4.640 0.001 0.000 0.243 45 D C -0.500 175.856 176.300 0.093 0.000 1.075 45 D CA -0.223 53.827 54.000 0.082 0.000 0.832 45 D CB 2.504 43.338 40.800 0.057 0.000 1.162 45 D HN 0.133 nan 8.370 nan 0.000 0.515 46 I N 1.125 121.773 120.570 0.131 0.000 2.603 46 I HA 0.336 4.507 4.170 0.001 0.000 0.300 46 I C 0.332 176.571 176.117 0.204 0.000 1.017 46 I CA -0.661 60.726 61.300 0.145 0.000 1.098 46 I CB 1.893 39.988 38.000 0.158 0.000 1.279 46 I HN 0.169 nan 8.210 nan 0.000 0.437 47 E N 4.827 125.128 120.200 0.168 0.000 2.234 47 E HA 0.439 4.789 4.350 0.001 0.000 0.266 47 E C -0.790 175.913 176.600 0.171 0.000 0.877 47 E CA -0.899 55.588 56.400 0.145 0.000 0.758 47 E CB 2.098 31.833 29.700 0.059 0.000 1.170 47 E HN 0.367 nan 8.360 nan 0.000 0.415 48 R N 1.088 121.689 120.500 0.168 0.000 3.092 48 R HA -0.246 4.095 4.340 0.001 0.000 0.245 48 R C 0.739 177.192 176.300 0.255 0.000 0.881 48 R CA 0.596 56.798 56.100 0.170 0.000 0.614 48 R CB -1.887 28.461 30.300 0.079 0.000 1.128 48 R HN 1.127 nan 8.270 nan 0.000 0.483 49 G N -1.181 107.891 108.800 0.453 0.000 2.200 49 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 49 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 49 G C 0.994 175.992 174.900 0.164 0.000 0.993 49 G CA 1.212 46.465 45.100 0.255 0.000 0.701 49 G HN 1.596 nan 8.290 nan 0.000 0.524 50 G N -1.800 107.086 108.800 0.143 0.000 2.175 50 G HA2 0.110 4.071 3.960 0.001 0.000 0.244 50 G HA3 0.110 4.071 3.960 0.001 0.000 0.244 50 G C 1.347 176.279 174.900 0.054 0.000 0.982 50 G CA 1.230 46.382 45.100 0.085 0.000 0.641 50 G HN 2.011 nan 8.290 nan 0.000 0.527 51 A N -0.177 122.690 122.820 0.077 0.000 2.123 51 A HA 0.413 4.734 4.320 0.001 0.000 0.214 51 A C 1.945 179.554 177.584 0.042 0.000 1.152 51 A CA 2.219 54.293 52.037 0.063 0.000 0.728 51 A CB -0.155 18.905 19.000 0.100 0.000 0.814 51 A HN 0.550 nan 8.150 nan 0.000 0.464 52 K N -1.482 118.945 120.400 0.045 0.000 2.108 52 K HA 0.353 4.674 4.320 0.001 0.000 0.204 52 K C 0.062 176.665 176.600 0.004 0.000 1.036 52 K CA 0.509 56.810 56.287 0.024 0.000 0.965 52 K CB 0.052 32.570 32.500 0.030 0.000 0.804 52 K HN 0.351 nan 8.250 nan 0.000 0.454 53 L N 0.851 122.087 121.223 0.021 0.000 2.472 53 L HA 0.490 4.831 4.340 0.001 0.000 0.260 53 L C -1.860 175.027 176.870 0.027 0.000 0.963 53 L CA -0.640 54.206 54.840 0.011 0.000 0.829 53 L CB 2.164 44.229 42.059 0.010 0.000 1.348 53 L HN 0.049 nan 8.230 nan 0.000 0.408 54 I N 4.524 125.101 120.570 0.013 0.000 2.493 54 I HA 0.451 4.622 4.170 0.001 0.000 0.279 54 I C -0.783 175.347 176.117 0.022 0.000 1.045 54 I CA -0.424 60.890 61.300 0.023 0.000 1.106 54 I CB 1.609 39.612 38.000 0.005 0.000 1.216 54 I HN 0.564 nan 8.210 nan 0.000 0.459 55 R N 7.500 128.021 120.500 0.035 0.000 2.310 55 R HA 0.680 5.021 4.340 0.001 0.000 0.324 55 R C -1.399 174.928 176.300 0.044 0.000 0.955 55 R CA -0.470 55.652 56.100 0.037 0.000 0.830 55 R CB 1.125 31.448 30.300 0.038 0.000 1.154 55 R HN 0.583 nan 8.270 nan 0.000 0.458 56 I N 4.950 125.546 120.570 0.043 0.000 2.382 56 I HA 0.373 4.544 4.170 0.001 0.000 0.286 56 I C -0.182 175.970 176.117 0.060 0.000 1.002 56 I CA -0.719 60.609 61.300 0.045 0.000 1.135 56 I CB 1.718 39.738 38.000 0.033 0.000 1.288 56 I HN 0.494 nan 8.210 nan 0.000 0.448 57 R N 5.231 125.771 120.500 0.066 0.000 2.514 57 R HA 0.551 4.892 4.340 0.001 0.000 0.301 57 R C -1.570 174.775 176.300 0.075 0.000 0.962 57 R CA -0.446 55.708 56.100 0.089 0.000 0.882 57 R CB 1.661 32.009 30.300 0.081 0.000 1.143 57 R HN 0.749 nan 8.270 nan 0.000 0.452 58 D N 1.388 121.841 120.400 0.089 0.000 2.531 58 D HA 0.160 4.801 4.640 0.001 0.000 0.244 58 D C -0.734 175.617 176.300 0.084 0.000 1.090 58 D CA -0.883 53.160 54.000 0.071 0.000 0.989 58 D CB 1.116 41.950 40.800 0.056 0.000 1.433 58 D HN 0.542 nan 8.370 nan 0.000 0.492 59 N N -0.168 118.570 118.700 0.064 0.000 2.538 59 N HA 0.253 4.994 4.740 0.001 0.000 0.291 59 N C 0.248 175.791 175.510 0.056 0.000 1.323 59 N CA -0.614 52.474 53.050 0.063 0.000 0.934 59 N CB 0.524 39.039 38.487 0.046 0.000 1.255 59 N HN 0.516 nan 8.380 nan 0.000 0.509 60 G N -0.227 108.608 108.800 0.057 0.000 2.553 60 G HA2 0.143 4.104 3.960 0.001 0.000 0.278 60 G HA3 0.143 4.104 3.960 0.001 0.000 0.278 60 G C 1.243 176.171 174.900 0.047 0.000 1.349 60 G CA -0.193 44.935 45.100 0.047 0.000 1.037 60 G HN 0.520 nan 8.290 nan 0.000 0.508 61 C N -1.606 117.717 119.300 0.039 0.000 2.437 61 C HA 0.500 4.961 4.460 0.001 0.000 0.283 61 C C 1.571 176.584 174.990 0.038 0.000 1.424 61 C CA -0.035 59.006 59.018 0.037 0.000 1.782 61 C CB -1.773 25.986 27.740 0.032 0.000 1.833 61 C HN 2.076 nan 8.230 nan 0.000 0.532 62 G N 0.390 109.209 108.800 0.033 0.000 2.796 62 G HA2 -0.055 3.906 3.960 0.001 0.000 0.571 62 G HA3 -0.055 3.906 3.960 0.001 0.000 0.571 62 G C -0.937 173.972 174.900 0.016 0.000 1.370 62 G CA -0.193 44.920 45.100 0.023 0.000 0.856 62 G HN 0.712 nan 8.290 nan 0.000 0.538 63 I N 0.539 121.114 120.570 0.008 0.000 2.433 63 I HA 0.365 4.536 4.170 0.001 0.000 0.292 63 I C 0.735 176.860 176.117 0.014 0.000 1.001 63 I CA -0.841 60.462 61.300 0.005 0.000 1.119 63 I CB 1.888 39.884 38.000 -0.007 0.000 1.289 63 I HN 0.669 nan 8.210 nan 0.000 0.438 64 K N 5.170 125.571 120.400 0.002 0.000 2.414 64 K HA 0.004 4.325 4.320 0.001 0.000 0.272 64 K C 1.109 177.679 176.600 -0.049 0.000 0.993 64 K CA 0.072 56.353 56.287 -0.010 0.000 0.964 64 K CB 0.824 33.311 32.500 -0.022 0.000 0.925 64 K HN 0.556 nan 8.250 nan 0.000 0.487 65 K N 2.228 122.568 120.400 -0.099 0.000 2.026 65 K HA -0.171 4.150 4.320 0.001 0.000 0.208 65 K C 1.064 177.502 176.600 -0.270 0.000 1.048 65 K CA 2.101 58.217 56.287 -0.286 0.000 0.929 65 K CB -0.062 32.073 32.500 -0.609 0.000 0.713 65 K HN 0.803 nan 8.250 nan 0.000 0.439 66 D N -0.165 120.113 120.400 -0.204 0.000 2.363 66 D HA -0.121 4.520 4.640 0.001 0.000 0.226 66 D C 0.356 176.590 176.300 -0.110 0.000 1.020 66 D CA 0.691 54.593 54.000 -0.163 0.000 0.892 66 D CB 0.168 40.890 40.800 -0.129 0.000 0.900 66 D HN 0.402 nan 8.370 nan 0.000 0.531 67 E N -0.198 119.946 120.200 -0.092 0.000 2.562 67 E HA 0.181 4.532 4.350 0.001 0.000 0.214 67 E C 1.897 178.463 176.600 -0.056 0.000 0.979 67 E CA -0.255 56.109 56.400 -0.060 0.000 1.002 67 E CB 0.624 30.301 29.700 -0.039 0.000 1.048 67 E HN 0.222 nan 8.360 nan 0.000 0.488 68 L N 0.824 122.003 121.223 -0.073 0.000 2.046 68 L HA -0.161 4.180 4.340 0.001 0.000 0.208 68 L C 2.574 179.412 176.870 -0.054 0.000 1.077 68 L CA 1.440 56.246 54.840 -0.056 0.000 0.747 68 L CB -0.372 41.650 42.059 -0.063 0.000 0.896 68 L HN 0.171 nan 8.230 nan 0.000 0.432 69 A N 0.013 122.792 122.820 -0.069 0.000 1.873 69 A HA -0.158 4.163 4.320 0.001 0.000 0.215 69 A C 2.234 179.793 177.584 -0.043 0.000 1.186 69 A CA 1.291 53.293 52.037 -0.059 0.000 0.616 69 A CB -0.707 18.252 19.000 -0.068 0.000 0.823 69 A HN 0.335 nan 8.150 nan 0.000 0.442 70 L N -0.614 120.584 121.223 -0.041 0.000 2.079 70 L HA -0.235 4.106 4.340 0.001 0.000 0.210 70 L C 3.059 179.914 176.870 -0.025 0.000 1.081 70 L CA 1.068 55.891 54.840 -0.029 0.000 0.752 70 L CB -0.472 41.571 42.059 -0.026 0.000 0.896 70 L HN 0.448 nan 8.230 nan 0.000 0.433 71 A N -0.266 122.539 122.820 -0.026 0.000 1.978 71 A HA -0.147 4.174 4.320 0.001 0.000 0.220 71 A C 2.085 179.654 177.584 -0.024 0.000 1.170 71 A CA 1.405 53.429 52.037 -0.022 0.000 0.636 71 A CB -0.546 18.443 19.000 -0.019 0.000 0.810 71 A HN 0.442 nan 8.150 nan 0.000 0.448 72 L N -1.019 120.189 121.223 -0.025 0.000 2.592 72 L HA 0.241 4.582 4.340 0.001 0.000 0.227 72 L C 1.261 178.110 176.870 -0.034 0.000 1.127 72 L CA -0.081 54.745 54.840 -0.023 0.000 0.884 72 L CB -0.360 41.692 42.059 -0.010 0.000 1.065 72 L HN 0.392 nan 8.230 nan 0.000 0.457 73 A N 0.472 123.268 122.820 -0.039 0.000 2.287 73 A HA 0.493 4.814 4.320 0.001 0.000 0.273 73 A C 0.280 177.811 177.584 -0.089 0.000 1.091 73 A CA -0.431 51.576 52.037 -0.049 0.000 0.817 73 A CB 0.450 19.432 19.000 -0.031 0.000 1.069 73 A HN 0.189 nan 8.150 nan 0.000 0.492 74 R N 0.208 120.625 120.500 -0.138 0.000 2.531 74 R HA 0.278 4.618 4.340 0.001 0.000 0.273 74 R C -0.319 175.816 176.300 -0.275 0.000 1.070 74 R CA -0.414 55.486 56.100 -0.333 0.000 1.112 74 R CB 0.160 30.159 30.300 -0.501 0.000 1.049 74 R HN 0.906 nan 8.270 nan 0.000 0.508 75 H N -1.999 117.062 119.070 -0.016 0.000 2.822 75 H HA -0.200 4.357 4.556 0.001 0.000 0.295 75 H C -0.606 174.720 175.328 -0.004 0.000 1.151 75 H CA 0.840 56.883 56.048 -0.010 0.000 1.151 75 H CB -1.599 28.160 29.762 -0.005 0.000 1.343 75 H HN 0.667 nan 8.280 nan 0.000 0.382 76 A N 0.901 123.743 122.820 0.037 0.000 2.273 76 A HA 0.619 4.939 4.320 0.001 0.000 0.315 76 A C 0.508 178.103 177.584 0.018 0.000 1.256 76 A CA 0.303 52.357 52.037 0.028 0.000 0.851 76 A CB 1.877 20.879 19.000 0.003 0.000 1.172 76 A HN 0.321 nan 8.150 nan 0.000 0.508 77 T N 0.079 114.652 114.554 0.032 0.000 2.868 77 T HA 0.498 4.849 4.350 0.001 0.000 0.306 77 T C 0.769 175.489 174.700 0.034 0.000 1.224 77 T CA 0.305 62.424 62.100 0.032 0.000 1.012 77 T CB 1.450 70.348 68.868 0.051 0.000 1.221 77 T HN 1.230 nan 8.240 nan 0.000 0.499 78 S N 1.574 117.293 115.700 0.032 0.000 2.523 78 S HA 0.262 4.733 4.470 0.001 0.000 0.217 78 S C 1.211 175.836 174.600 0.041 0.000 0.996 78 S CA -0.315 57.903 58.200 0.030 0.000 0.921 78 S CB -0.097 63.116 63.200 0.022 0.000 0.829 78 S HN 0.711 nan 8.310 nan 0.000 0.495 79 K N 1.237 121.671 120.400 0.056 0.000 2.305 79 K HA 0.345 4.666 4.320 0.001 0.000 0.199 79 K C 0.596 177.239 176.600 0.072 0.000 1.047 79 K CA 0.712 57.043 56.287 0.072 0.000 0.976 79 K CB -0.091 32.470 32.500 0.101 0.000 0.765 79 K HN 0.697 nan 8.250 nan 0.000 0.474 80 I N -5.648 114.965 120.570 0.072 0.000 3.004 80 I HA 0.546 4.716 4.170 0.001 0.000 0.305 80 I C -0.749 175.395 176.117 0.044 0.000 1.312 80 I CA -1.022 60.310 61.300 0.054 0.000 0.992 80 I CB 2.448 40.485 38.000 0.062 0.000 1.282 80 I HN -0.253 nan 8.210 nan 0.000 0.449 81 A N 2.354 125.190 122.820 0.028 0.000 2.701 81 A HA 0.665 4.986 4.320 0.001 0.000 0.241 81 A C 0.259 177.851 177.584 0.014 0.000 1.231 81 A CA 0.555 52.606 52.037 0.022 0.000 1.003 81 A CB -0.121 18.890 19.000 0.019 0.000 1.281 81 A HN 1.059 nan 8.150 nan 0.000 0.600 82 S N -1.941 113.763 115.700 0.008 0.000 2.643 82 S HA 0.508 4.979 4.470 0.001 0.000 0.270 82 S C 0.272 174.864 174.600 -0.012 0.000 1.166 82 S CA -0.055 58.145 58.200 -0.000 0.000 0.815 82 S CB 0.560 63.761 63.200 0.001 0.000 1.139 82 S HN 0.656 nan 8.310 nan 0.000 0.472 83 L N 1.110 122.323 121.223 -0.016 0.000 2.083 83 L HA 0.032 4.373 4.340 0.001 0.000 0.209 83 L C 1.831 178.675 176.870 -0.043 0.000 1.083 83 L CA 2.065 56.887 54.840 -0.030 0.000 0.752 83 L CB -0.875 41.170 42.059 -0.022 0.000 0.899 83 L HN 0.807 nan 8.230 nan 0.000 0.433 84 D N -0.159 120.227 120.400 -0.024 0.000 2.104 84 D HA -0.201 4.440 4.640 0.001 0.000 0.194 84 D C 1.630 177.900 176.300 -0.049 0.000 0.994 84 D CA 1.669 55.657 54.000 -0.019 0.000 0.830 84 D CB -0.096 40.711 40.800 0.011 0.000 0.959 84 D HN 0.415 nan 8.370 nan 0.000 0.452 85 D N 0.430 120.807 120.400 -0.038 0.000 2.149 85 D HA -0.138 4.503 4.640 0.001 0.000 0.198 85 D C 2.113 178.348 176.300 -0.108 0.000 0.990 85 D CA 0.291 54.263 54.000 -0.048 0.000 0.839 85 D CB -0.292 40.498 40.800 -0.017 0.000 0.948 85 D HN 0.157 nan 8.370 nan 0.000 0.460 86 L N 1.369 122.516 121.223 -0.127 0.000 2.027 86 L HA -0.097 4.244 4.340 0.001 0.000 0.206 86 L C 1.601 178.303 176.870 -0.281 0.000 1.074 86 L CA 1.702 56.410 54.840 -0.222 0.000 0.745 86 L CB -0.558 41.401 42.059 -0.165 0.000 0.898 86 L HN -0.036 nan 8.230 nan 0.000 0.433 87 E N -0.379 119.681 120.200 -0.234 0.000 2.515 87 E HA 0.000 4.351 4.350 0.001 0.000 0.201 87 E C 0.726 177.045 176.600 -0.467 0.000 1.071 87 E CA 0.564 56.787 56.400 -0.295 0.000 0.880 87 E CB -0.143 29.418 29.700 -0.232 0.000 0.828 87 E HN 0.550 nan 8.360 nan 0.000 0.540 88 A N 1.213 123.812 122.820 -0.368 0.000 2.843 88 A HA 0.190 4.511 4.320 0.001 0.000 0.248 88 A C 0.034 177.521 177.584 -0.162 0.000 0.904 88 A CA -0.591 51.251 52.037 -0.324 0.000 1.091 88 A CB 0.255 19.115 19.000 -0.233 0.000 1.208 88 A HN 0.007 nan 8.150 nan 0.000 0.476 89 I N 1.190 121.637 120.570 -0.205 0.000 2.919 89 I HA -0.097 4.074 4.170 0.001 0.000 0.299 89 I C 0.694 176.786 176.117 -0.042 0.000 1.221 89 I CA 0.927 62.134 61.300 -0.156 0.000 1.424 89 I CB -0.115 37.718 38.000 -0.280 0.000 1.358 89 I HN 0.401 nan 8.210 nan 0.000 0.551 90 I N 5.277 125.851 120.570 0.006 0.000 3.833 90 I HA 0.052 4.223 4.170 0.001 0.000 0.328 90 I C 0.248 176.405 176.117 0.067 0.000 1.554 90 I CA 0.077 61.401 61.300 0.041 0.000 1.116 90 I CB 0.048 38.072 38.000 0.040 0.000 1.182 90 I HN 0.641 nan 8.210 nan 0.000 0.459 91 S N -0.714 115.041 115.700 0.092 0.000 2.579 91 S HA 0.527 4.998 4.470 0.001 0.000 0.272 91 S C 0.473 175.173 174.600 0.166 0.000 1.141 91 S CA -0.844 57.424 58.200 0.114 0.000 0.843 91 S CB 1.675 64.936 63.200 0.103 0.000 1.122 91 S HN 0.088 nan 8.310 nan 0.000 0.468 92 L N 0.892 122.197 121.223 0.136 0.000 2.083 92 L HA 0.162 4.502 4.340 0.001 0.000 0.209 92 L C 1.569 178.521 176.870 0.136 0.000 1.083 92 L CA 1.415 56.338 54.840 0.137 0.000 0.752 92 L CB -0.990 41.120 42.059 0.086 0.000 0.899 92 L HN 0.872 nan 8.230 nan 0.000 0.433 93 G N -1.449 107.413 108.800 0.103 0.000 2.434 93 G HA2 0.448 4.409 3.960 0.001 0.000 0.330 93 G HA3 0.448 4.409 3.960 0.001 0.000 0.330 93 G C -0.345 174.648 174.900 0.155 0.000 1.155 93 G CA -0.231 44.871 45.100 0.003 0.000 0.917 93 G HN 0.313 nan 8.290 nan 0.000 0.493 94 F N -2.204 117.751 119.950 0.008 0.000 3.250 94 F HA 0.291 4.819 4.527 0.001 0.000 0.380 94 F C 1.436 177.242 175.800 0.011 0.000 1.184 94 F CA -0.558 57.447 58.000 0.007 0.000 0.890 94 F CB 0.201 39.202 39.000 0.002 0.000 1.634 94 F HN 0.371 nan 8.300 nan 0.000 0.499 95 R N 1.416 121.764 120.500 -0.253 0.000 2.223 95 R HA 0.365 4.706 4.340 0.001 0.000 0.198 95 R C 1.636 177.928 176.300 -0.014 0.000 0.984 95 R CA 0.667 56.704 56.100 -0.105 0.000 1.018 95 R CB -0.161 29.995 30.300 -0.241 0.000 0.945 95 R HN 0.473 nan 8.270 nan 0.000 0.479 96 G N 1.415 110.187 108.800 -0.046 0.000 2.198 96 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 96 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 96 G C 0.535 175.391 174.900 -0.073 0.000 1.025 96 G CA 0.608 45.691 45.100 -0.028 0.000 0.769 96 G HN 0.317 nan 8.290 nan 0.000 0.507 97 E N -1.159 118.980 120.200 -0.101 0.000 2.399 97 E HA 0.294 4.645 4.350 0.001 0.000 0.205 97 E C 2.645 179.180 176.600 -0.108 0.000 0.906 97 E CA 0.734 57.057 56.400 -0.129 0.000 0.998 97 E CB -0.227 29.402 29.700 -0.117 0.000 1.002 97 E HN 0.614 nan 8.360 nan 0.000 0.501 98 A N 2.014 124.774 122.820 -0.100 0.000 1.869 98 A HA -0.207 4.113 4.320 0.001 0.000 0.218 98 A C 2.299 179.849 177.584 -0.057 0.000 1.203 98 A CA 1.456 53.446 52.037 -0.079 0.000 0.638 98 A CB -0.946 18.008 19.000 -0.077 0.000 0.831 98 A HN 0.177 nan 8.150 nan 0.000 0.450 99 L N -0.052 121.141 121.223 -0.050 0.000 1.989 99 L HA -0.135 4.206 4.340 0.001 0.000 0.211 99 L C -0.101 176.749 176.870 -0.032 0.000 1.071 99 L CA 1.931 56.751 54.840 -0.034 0.000 0.749 99 L CB -1.663 40.380 42.059 -0.027 0.000 0.890 99 L HN 0.332 nan 8.230 nan 0.000 0.431 100 P HA -0.131 nan 4.420 nan 0.000 0.215 100 P C 1.668 178.946 177.300 -0.036 0.000 1.153 100 P CA 1.513 64.586 63.100 -0.045 0.000 0.853 100 P CB 0.074 31.725 31.700 -0.081 0.000 0.788 101 S N 0.193 115.864 115.700 -0.048 0.000 2.353 101 S HA -0.115 4.356 4.470 0.001 0.000 0.222 101 S C 2.074 176.669 174.600 -0.007 0.000 1.035 101 S CA 1.240 59.421 58.200 -0.031 0.000 1.025 101 S CB -0.970 62.205 63.200 -0.042 0.000 0.902 101 S HN 0.145 nan 8.310 nan 0.000 0.440 102 I N 1.847 122.408 120.570 -0.016 0.000 2.394 102 I HA -0.133 4.037 4.170 0.001 0.000 0.251 102 I C 2.443 178.558 176.117 -0.004 0.000 1.136 102 I CA 1.222 62.511 61.300 -0.019 0.000 1.425 102 I CB -0.488 37.493 38.000 -0.032 0.000 1.079 102 I HN 0.344 nan 8.210 nan 0.000 0.425 103 S N 0.071 115.776 115.700 0.008 0.000 2.481 103 S HA -0.098 4.373 4.470 0.001 0.000 0.231 103 S C 1.925 176.560 174.600 0.058 0.000 0.996 103 S CA 0.837 59.057 58.200 0.033 0.000 0.942 103 S CB -0.502 62.719 63.200 0.036 0.000 0.768 103 S HN 0.537 nan 8.310 nan 0.000 0.520 104 S N 1.071 116.798 115.700 0.044 0.000 2.558 104 S HA 0.126 4.597 4.470 0.001 0.000 0.217 104 S C 1.103 175.741 174.600 0.063 0.000 0.975 104 S CA 0.221 58.451 58.200 0.050 0.000 0.912 104 S CB -0.193 63.022 63.200 0.025 0.000 0.776 104 S HN 0.976 nan 8.310 nan 0.000 0.526 105 V N -0.960 119.001 119.914 0.078 0.000 3.017 105 V HA 0.649 4.770 4.120 0.001 0.000 0.354 105 V C -0.155 176.006 176.094 0.113 0.000 1.389 105 V CA 0.075 62.433 62.300 0.097 0.000 1.163 105 V CB -0.817 31.106 31.823 0.166 0.000 1.178 105 V HN 0.629 nan 8.190 nan 0.000 0.547 106 S N -0.343 115.484 115.700 0.212 0.000 2.669 106 S HA 0.617 5.088 4.470 0.001 0.000 0.266 106 S C -1.382 173.290 174.600 0.120 0.000 1.149 106 S CA -1.032 57.289 58.200 0.201 0.000 0.842 106 S CB 1.666 64.858 63.200 -0.014 0.000 1.160 106 S HN 0.229 nan 8.310 nan 0.000 0.487 107 R N 1.224 121.672 120.500 -0.087 0.000 2.278 107 R HA 0.479 4.820 4.340 0.001 0.000 0.322 107 R C -1.037 175.213 176.300 -0.083 0.000 1.058 107 R CA -0.376 55.633 56.100 -0.151 0.000 0.991 107 R CB 0.202 30.325 30.300 -0.294 0.000 1.140 107 R HN 0.725 nan 8.270 nan 0.000 0.518 108 L N 2.192 123.401 121.223 -0.024 0.000 2.282 108 L HA 0.456 4.797 4.340 0.001 0.000 0.288 108 L C -0.701 176.198 176.870 0.049 0.000 1.033 108 L CA -0.162 54.681 54.840 0.004 0.000 0.807 108 L CB 1.581 43.651 42.059 0.017 0.000 1.209 108 L HN 0.390 nan 8.230 nan 0.000 0.423 109 T N 6.042 120.624 114.554 0.047 0.000 2.786 109 T HA 0.415 4.766 4.350 0.001 0.000 0.283 109 T C -0.712 174.035 174.700 0.078 0.000 0.992 109 T CA -0.320 61.843 62.100 0.106 0.000 0.954 109 T CB 1.426 70.347 68.868 0.087 0.000 0.934 109 T HN 0.418 nan 8.240 nan 0.000 0.440 110 L N 4.055 125.326 121.223 0.081 0.000 2.280 110 L HA 0.597 4.938 4.340 0.001 0.000 0.287 110 L C -0.422 176.458 176.870 0.017 0.000 1.023 110 L CA 0.144 55.004 54.840 0.033 0.000 0.819 110 L CB 0.984 43.055 42.059 0.021 0.000 1.212 110 L HN 0.593 nan 8.230 nan 0.000 0.420 111 T N 3.586 118.118 114.554 -0.036 0.000 2.786 111 T HA 0.653 5.004 4.350 0.001 0.000 0.283 111 T C -0.627 173.868 174.700 -0.340 0.000 0.992 111 T CA -0.479 61.558 62.100 -0.105 0.000 0.954 111 T CB 1.234 70.077 68.868 -0.042 0.000 0.934 111 T HN 0.620 nan 8.240 nan 0.000 0.440 112 S N 2.358 117.915 115.700 -0.239 0.000 2.579 112 S HA 0.808 5.279 4.470 0.001 0.000 0.272 112 S C -1.605 172.953 174.600 -0.070 0.000 1.141 112 S CA -0.930 57.114 58.200 -0.259 0.000 0.843 112 S CB 1.690 64.826 63.200 -0.106 0.000 1.122 112 S HN 0.755 nan 8.310 nan 0.000 0.468 113 R N 1.452 121.941 120.500 -0.018 0.000 2.535 113 R HA 0.512 4.853 4.340 0.001 0.000 0.274 113 R C -0.928 175.419 176.300 0.079 0.000 1.090 113 R CA -0.405 55.745 56.100 0.084 0.000 0.930 113 R CB 1.577 31.943 30.300 0.110 0.000 1.223 113 R HN 0.815 nan 8.270 nan 0.000 0.441 114 T N 0.751 115.354 114.554 0.082 0.000 2.918 114 T HA 0.432 4.783 4.350 0.001 0.000 0.283 114 T C 1.389 176.126 174.700 0.063 0.000 1.001 114 T CA -0.205 61.932 62.100 0.063 0.000 1.041 114 T CB 1.757 70.655 68.868 0.051 0.000 1.028 114 T HN 0.639 nan 8.240 nan 0.000 0.511 115 A N 0.585 123.436 122.820 0.051 0.000 2.032 115 A HA -0.077 4.244 4.320 0.001 0.000 0.221 115 A C 1.871 179.481 177.584 0.044 0.000 1.165 115 A CA 1.477 53.541 52.037 0.045 0.000 0.645 115 A CB -0.895 18.127 19.000 0.037 0.000 0.807 115 A HN 0.867 nan 8.150 nan 0.000 0.453 116 E N -0.007 120.220 120.200 0.045 0.000 2.502 116 E HA 0.077 4.428 4.350 0.001 0.000 0.194 116 E C 0.305 176.939 176.600 0.057 0.000 1.062 116 E CA 0.229 56.655 56.400 0.043 0.000 0.867 116 E CB 0.105 29.827 29.700 0.036 0.000 0.888 116 E HN 0.721 nan 8.360 nan 0.000 0.510 117 Q N 0.004 119.848 119.800 0.072 0.000 2.312 117 Q HA 0.304 4.645 4.340 0.001 0.000 0.263 117 Q C 0.450 176.498 176.000 0.081 0.000 0.995 117 Q CA -0.303 55.560 55.803 0.100 0.000 0.853 117 Q CB 1.613 30.443 28.738 0.154 0.000 1.300 117 Q HN 0.096 nan 8.270 nan 0.000 0.448 118 Q N 0.536 120.382 119.800 0.077 0.000 2.123 118 Q HA -0.013 4.327 4.340 0.001 0.000 0.196 118 Q C -0.198 175.812 176.000 0.017 0.000 0.958 118 Q CA 0.702 56.531 55.803 0.042 0.000 0.841 118 Q CB 0.590 29.350 28.738 0.036 0.000 0.915 118 Q HN 0.505 nan 8.270 nan 0.000 0.455 119 E N 0.477 120.695 120.200 0.030 0.000 2.319 119 E HA 0.478 4.829 4.350 0.001 0.000 0.268 119 E C -0.850 175.642 176.600 -0.180 0.000 1.050 119 E CA -0.241 56.086 56.400 -0.122 0.000 0.878 119 E CB 1.324 30.921 29.700 -0.172 0.000 1.066 119 E HN 0.151 nan 8.360 nan 0.000 0.406 120 A N 1.838 124.428 122.820 -0.383 0.000 2.311 120 A HA 0.711 5.032 4.320 0.001 0.000 0.334 120 A C -1.310 175.881 177.584 -0.656 0.000 1.139 120 A CA -0.610 51.268 52.037 -0.264 0.000 0.830 120 A CB 0.656 19.613 19.000 -0.071 0.000 1.234 120 A HN 0.570 nan 8.150 nan 0.000 0.483 121 W N -0.879 120.410 121.300 -0.018 0.000 2.975 121 W HA 0.655 5.315 4.660 0.001 0.000 0.342 121 W C -0.112 176.381 176.519 -0.044 0.000 1.168 121 W CA -0.290 57.037 57.345 -0.029 0.000 1.141 121 W CB 1.838 31.275 29.460 -0.039 0.000 1.445 121 W HN 0.775 nan 8.180 nan 0.000 0.560 122 Q N 1.424 121.354 119.800 0.218 0.000 2.347 122 Q HA 0.811 5.152 4.340 0.001 0.000 0.271 122 Q C -1.339 174.703 176.000 0.069 0.000 1.064 122 Q CA -0.642 55.231 55.803 0.116 0.000 0.800 122 Q CB 2.180 30.981 28.738 0.106 0.000 1.304 122 Q HN 0.607 nan 8.270 nan 0.000 0.438 123 A N 2.780 125.619 122.820 0.031 0.000 2.539 123 A HA 0.835 5.155 4.320 0.001 0.000 0.296 123 A C -2.054 175.533 177.584 0.005 0.000 1.073 123 A CA -0.519 51.467 52.037 -0.085 0.000 0.700 123 A CB 1.240 20.205 19.000 -0.059 0.000 1.296 123 A HN 0.788 nan 8.150 nan 0.000 0.405 124 Y N -1.875 118.434 120.300 0.015 0.000 2.565 124 Y HA 0.774 5.325 4.550 0.002 0.000 0.330 124 Y C -0.442 175.463 175.900 0.007 0.000 1.150 124 Y CA -1.072 57.032 58.100 0.007 0.000 1.055 124 Y CB 0.687 39.150 38.460 0.006 0.000 1.337 124 Y HN 1.251 nan 8.280 nan 0.000 0.457 125 A N 2.071 125.042 122.820 0.252 0.000 2.303 125 A HA 0.823 5.144 4.320 0.001 0.000 0.317 125 A C -0.648 177.056 177.584 0.201 0.000 1.149 125 A CA -0.532 51.605 52.037 0.167 0.000 0.822 125 A CB 0.950 20.001 19.000 0.085 0.000 1.131 125 A HN 0.814 nan 8.150 nan 0.000 0.493 126 E N -0.121 120.175 120.200 0.161 0.000 2.429 126 E HA 0.588 4.938 4.350 0.001 0.000 0.276 126 E C -0.092 176.562 176.600 0.089 0.000 0.953 126 E CA -0.268 56.211 56.400 0.132 0.000 0.787 126 E CB 2.229 32.023 29.700 0.157 0.000 1.307 126 E HN 1.725 nan 8.360 nan 0.000 0.458 127 G N 0.940 109.786 108.800 0.078 0.000 2.814 127 G HA2 -0.312 3.649 3.960 0.001 0.000 0.677 127 G HA3 -0.312 3.649 3.960 0.001 0.000 0.677 127 G C 0.347 175.273 174.900 0.043 0.000 1.429 127 G CA 0.302 45.436 45.100 0.057 0.000 0.868 127 G HN 0.683 nan 8.290 nan 0.000 0.553 128 R N -0.108 120.411 120.500 0.032 0.000 2.200 128 R HA -0.079 4.262 4.340 0.001 0.000 0.234 128 R C 1.365 177.677 176.300 0.020 0.000 1.127 128 R CA 2.424 58.537 56.100 0.022 0.000 0.989 128 R CB -0.235 30.076 30.300 0.017 0.000 0.869 128 R HN 0.609 nan 8.270 nan 0.000 0.459 129 D N -0.496 119.918 120.400 0.023 0.000 2.398 129 D HA 0.130 4.770 4.640 0.001 0.000 0.210 129 D C -0.177 176.135 176.300 0.020 0.000 1.094 129 D CA 0.016 54.027 54.000 0.018 0.000 0.839 129 D CB 0.589 41.399 40.800 0.016 0.000 0.963 129 D HN 0.011 nan 8.370 nan 0.000 0.506 130 M N 1.057 120.675 119.600 0.030 0.000 2.297 130 M HA -0.178 4.303 4.480 0.001 0.000 0.200 130 M C -0.988 175.331 176.300 0.032 0.000 0.414 130 M CA 0.473 55.795 55.300 0.036 0.000 0.449 130 M CB -2.144 30.468 32.600 0.020 0.000 1.436 130 M HN 0.133 nan 8.290 nan 0.000 0.912 131 N N 0.637 119.360 118.700 0.038 0.000 2.497 131 N HA 0.404 5.145 4.740 0.001 0.000 0.268 131 N C 0.164 175.688 175.510 0.024 0.000 1.171 131 N CA -0.124 52.941 53.050 0.025 0.000 0.948 131 N CB 1.254 39.756 38.487 0.026 0.000 1.069 131 N HN 0.189 nan 8.380 nan 0.000 0.460 132 V N 1.286 121.191 119.914 -0.015 0.000 2.644 132 V HA 0.438 4.559 4.120 0.001 0.000 0.295 132 V C 0.737 176.757 176.094 -0.123 0.000 1.053 132 V CA -0.494 61.769 62.300 -0.061 0.000 0.987 132 V CB 1.502 33.285 31.823 -0.067 0.000 1.006 132 V HN 0.829 nan 8.190 nan 0.000 0.472 133 T N 1.381 115.773 114.554 -0.268 0.000 2.886 133 T HA 0.748 5.099 4.350 0.001 0.000 0.292 133 T C -1.084 173.402 174.700 -0.357 0.000 1.012 133 T CA -0.600 61.322 62.100 -0.297 0.000 0.982 133 T CB 1.640 70.321 68.868 -0.312 0.000 1.018 133 T HN 0.331 nan 8.240 nan 0.000 0.451 134 V N 3.879 123.679 119.914 -0.190 0.000 2.555 134 V HA 0.795 4.916 4.120 0.001 0.000 0.302 134 V C -0.415 175.709 176.094 0.050 0.000 1.038 134 V CA -0.828 61.415 62.300 -0.095 0.000 0.887 134 V CB 1.666 33.414 31.823 -0.124 0.000 0.991 134 V HN 1.160 nan 8.190 nan 0.000 0.434 135 K N 3.902 124.422 120.400 0.200 0.000 2.533 135 K HA 0.725 5.046 4.320 0.001 0.000 0.272 135 K C -3.231 173.544 176.600 0.292 0.000 0.985 135 K CA -2.076 54.376 56.287 0.276 0.000 0.876 135 K CB 1.367 33.934 32.500 0.112 0.000 1.452 135 K HN 0.245 nan 8.250 nan 0.000 0.439 136 P HA 0.234 nan 4.420 nan 0.000 0.270 136 P C -1.181 175.983 177.300 -0.227 0.000 1.227 136 P CA -0.165 62.696 63.100 -0.398 0.000 0.788 136 P CB 0.566 32.089 31.700 -0.296 0.000 0.926 137 A N 0.007 122.643 122.820 -0.306 0.000 2.571 137 A HA 0.611 4.932 4.320 0.001 0.000 0.296 137 A C -1.618 175.880 177.584 -0.143 0.000 1.005 137 A CA -0.285 51.667 52.037 -0.141 0.000 0.682 137 A CB 0.303 19.274 19.000 -0.049 0.000 1.292 137 A HN 0.471 nan 8.150 nan 0.000 0.420 138 A N 1.750 124.535 122.820 -0.058 0.000 2.274 138 A HA 0.779 5.100 4.320 0.001 0.000 0.309 138 A C -0.396 177.219 177.584 0.051 0.000 1.226 138 A CA -0.173 51.842 52.037 -0.038 0.000 0.853 138 A CB 0.363 19.336 19.000 -0.045 0.000 1.146 138 A HN 1.453 nan 8.150 nan 0.000 0.518 139 H N 3.203 122.236 119.070 -0.062 0.000 3.129 139 H HA 0.343 4.900 4.556 0.001 0.000 0.342 139 H C -3.097 172.220 175.328 -0.019 0.000 1.092 139 H CA -0.906 55.124 56.048 -0.030 0.000 1.310 139 H CB 2.579 32.331 29.762 -0.017 0.000 1.932 139 H HN 0.569 nan 8.280 nan 0.000 0.507 140 P HA 0.049 nan 4.420 nan 0.000 0.275 140 P C -0.226 177.188 177.300 0.190 0.000 1.266 140 P CA -0.501 62.612 63.100 0.022 0.000 0.793 140 P CB 1.168 32.821 31.700 -0.077 0.000 1.074 141 V N 0.341 120.324 119.914 0.115 0.000 2.509 141 V HA 0.372 4.493 4.120 0.001 0.000 0.297 141 V C 1.255 177.439 176.094 0.150 0.000 1.014 141 V CA 1.906 64.277 62.300 0.119 0.000 1.127 141 V CB -0.843 31.023 31.823 0.071 0.000 0.925 141 V HN 1.175 nan 8.190 nan 0.000 0.480 142 G N 4.625 113.516 108.800 0.151 0.000 2.293 142 G HA2 0.225 4.185 3.960 0.001 0.000 0.282 142 G HA3 0.225 4.185 3.960 0.001 0.000 0.282 142 G C -0.693 174.253 174.900 0.076 0.000 1.299 142 G CA -0.251 44.934 45.100 0.141 0.000 1.018 142 G HN 0.742 nan 8.290 nan 0.000 0.478 143 T N 0.283 114.884 114.554 0.079 0.000 2.912 143 T HA 0.714 5.065 4.350 0.001 0.000 0.299 143 T C -0.795 173.936 174.700 0.050 0.000 1.052 143 T CA -0.294 61.771 62.100 -0.058 0.000 0.996 143 T CB 1.993 70.842 68.868 -0.031 0.000 1.070 143 T HN 0.722 nan 8.240 nan 0.000 0.465 144 T N 3.745 118.302 114.554 0.006 0.000 2.812 144 T HA 0.528 4.879 4.350 0.001 0.000 0.282 144 T C -0.915 173.814 174.700 0.048 0.000 0.990 144 T CA -0.675 61.501 62.100 0.127 0.000 0.960 144 T CB 0.736 69.773 68.868 0.283 0.000 0.948 144 T HN 0.208 nan 8.240 nan 0.000 0.438 145 L N 3.342 124.593 121.223 0.046 0.000 2.307 145 L HA 0.552 4.893 4.340 0.001 0.000 0.284 145 L C 0.124 177.012 176.870 0.030 0.000 1.023 145 L CA -0.320 54.537 54.840 0.029 0.000 0.810 145 L CB 1.581 43.651 42.059 0.018 0.000 1.231 145 L HN 0.740 nan 8.230 nan 0.000 0.423 146 E N 3.052 123.266 120.200 0.024 0.000 2.255 146 E HA 0.400 4.751 4.350 0.001 0.000 0.256 146 E C -1.309 175.286 176.600 -0.007 0.000 0.887 146 E CA -0.419 55.988 56.400 0.013 0.000 0.782 146 E CB 2.660 32.370 29.700 0.016 0.000 1.214 146 E HN 0.214 nan 8.360 nan 0.000 0.417 147 V N 4.941 124.844 119.914 -0.018 0.000 2.357 147 V HA 0.382 4.502 4.120 0.001 0.000 0.284 147 V C -0.573 175.488 176.094 -0.054 0.000 1.018 147 V CA -0.651 61.626 62.300 -0.039 0.000 0.841 147 V CB 0.910 32.706 31.823 -0.044 0.000 0.991 147 V HN 0.490 nan 8.190 nan 0.000 0.437 148 L N 3.008 124.182 121.223 -0.081 0.000 2.319 148 L HA 0.664 5.005 4.340 0.001 0.000 0.267 148 L C 0.414 177.213 176.870 -0.119 0.000 1.011 148 L CA -0.343 54.440 54.840 -0.095 0.000 0.818 148 L CB 1.243 43.233 42.059 -0.116 0.000 1.316 148 L HN 0.609 nan 8.230 nan 0.000 0.432 149 D N 1.271 121.619 120.400 -0.087 0.000 2.697 149 D HA -0.226 4.415 4.640 0.001 0.000 0.235 149 D C 0.029 176.368 176.300 0.064 0.000 1.167 149 D CA 0.610 54.592 54.000 -0.031 0.000 0.656 149 D CB -0.521 40.184 40.800 -0.159 0.000 1.025 149 D HN 0.389 nan 8.370 nan 0.000 0.419 150 L N 0.035 121.230 121.223 -0.046 0.000 2.559 150 L HA -0.160 4.181 4.340 0.001 0.000 0.282 150 L C 0.988 177.794 176.870 -0.105 0.000 1.232 150 L CA 0.195 54.887 54.840 -0.247 0.000 0.885 150 L CB -0.131 41.655 42.059 -0.456 0.000 1.131 150 L HN 0.259 nan 8.230 nan 0.000 0.498 151 F N 3.103 123.136 119.950 0.139 0.000 3.048 151 F HA -0.330 4.198 4.527 0.001 0.000 0.287 151 F C 1.181 177.005 175.800 0.040 0.000 0.796 151 F CA 1.188 59.226 58.000 0.064 0.000 1.111 151 F CB -2.770 36.265 39.000 0.057 0.000 1.320 151 F HN 0.667 nan 8.300 nan 0.000 0.430 152 Y N 1.342 121.715 120.300 0.121 0.000 2.403 152 Y HA -0.095 4.456 4.550 0.001 0.000 0.291 152 Y C 1.648 177.594 175.900 0.076 0.000 1.143 152 Y CA 1.650 59.797 58.100 0.080 0.000 1.257 152 Y CB -0.758 37.720 38.460 0.031 0.000 0.984 152 Y HN 0.306 nan 8.280 nan 0.000 0.550 153 N N 0.261 118.458 118.700 -0.838 0.000 2.203 153 N HA 0.049 4.790 4.740 0.001 0.000 0.207 153 N C -0.420 174.948 175.510 -0.237 0.000 1.130 153 N CA 0.530 53.186 53.050 -0.656 0.000 0.861 153 N CB -0.438 37.490 38.487 -0.932 0.000 1.005 153 N HN 0.384 nan 8.380 nan 0.000 0.507 154 T N -1.786 112.715 114.554 -0.088 0.000 3.401 154 T HA 0.343 4.694 4.350 0.001 0.000 0.341 154 T C -1.895 172.800 174.700 -0.008 0.000 1.674 154 T CA -1.452 60.638 62.100 -0.017 0.000 1.600 154 T CB 1.928 70.828 68.868 0.054 0.000 0.974 154 T HN -0.204 nan 8.240 nan 0.000 0.672 155 P HA -0.288 nan 4.420 nan 0.000 0.217 155 P C 1.764 179.041 177.300 -0.038 0.000 1.158 155 P CA 1.959 65.048 63.100 -0.018 0.000 0.887 155 P CB -0.080 31.606 31.700 -0.024 0.000 0.792 156 A N 0.828 123.623 122.820 -0.041 0.000 1.859 156 A HA -0.247 4.074 4.320 0.001 0.000 0.217 156 A C 2.414 179.981 177.584 -0.027 0.000 1.198 156 A CA 2.449 54.463 52.037 -0.039 0.000 0.629 156 A CB -1.369 17.631 19.000 -0.000 0.000 0.830 156 A HN 0.171 nan 8.150 nan 0.000 0.446 157 R N -1.193 119.262 120.500 -0.074 0.000 2.120 157 R HA -0.066 4.275 4.340 0.001 0.000 0.234 157 R C 2.414 178.551 176.300 -0.271 0.000 1.123 157 R CA 1.276 57.255 56.100 -0.202 0.000 0.975 157 R CB -0.306 29.564 30.300 -0.717 0.000 0.866 157 R HN 0.539 nan 8.270 nan 0.000 0.446 158 R N 1.245 121.656 120.500 -0.148 0.000 2.152 158 R HA -0.084 4.256 4.340 0.001 0.000 0.232 158 R C 1.704 178.008 176.300 0.007 0.000 1.117 158 R CA 1.134 57.262 56.100 0.046 0.000 0.981 158 R CB 0.126 30.503 30.300 0.128 0.000 0.870 158 R HN 0.010 nan 8.270 nan 0.000 0.451 159 K N -0.234 120.109 120.400 -0.096 0.000 2.103 159 K HA -0.168 4.153 4.320 0.001 0.000 0.207 159 K C 1.672 178.121 176.600 -0.251 0.000 1.048 159 K CA 1.380 57.536 56.287 -0.218 0.000 0.930 159 K CB -0.279 31.982 32.500 -0.398 0.000 0.716 159 K HN 0.237 nan 8.250 nan 0.000 0.444 160 F N 1.183 121.085 119.950 -0.080 0.000 2.699 160 F HA 0.032 4.559 4.527 0.001 0.000 0.298 160 F C 0.975 176.760 175.800 -0.026 0.000 1.154 160 F CA 0.049 58.010 58.000 -0.065 0.000 1.457 160 F CB -0.397 38.537 39.000 -0.110 0.000 1.106 160 F HN -0.152 nan 8.300 nan 0.000 0.585 161 L N 1.347 122.660 121.223 0.149 0.000 2.455 161 L HA 0.084 4.425 4.340 0.001 0.000 0.272 161 L C 1.061 177.994 176.870 0.105 0.000 1.174 161 L CA -0.368 54.560 54.840 0.147 0.000 0.869 161 L CB 0.263 42.428 42.059 0.177 0.000 1.130 161 L HN -0.010 nan 8.230 nan 0.000 0.474 162 R N 1.428 121.988 120.500 0.100 0.000 2.879 162 R HA 0.268 4.609 4.340 0.001 0.000 0.219 162 R C 0.395 176.755 176.300 0.100 0.000 1.167 162 R CA -0.210 55.946 56.100 0.093 0.000 1.062 162 R CB -0.228 30.133 30.300 0.102 0.000 1.093 162 R HN 0.702 nan 8.270 nan 0.000 0.510 163 T N -2.077 112.540 114.554 0.105 0.000 2.849 163 T HA 0.063 4.414 4.350 0.001 0.000 0.284 163 T C 1.266 176.049 174.700 0.138 0.000 1.004 163 T CA -0.558 61.605 62.100 0.105 0.000 1.021 163 T CB 1.122 70.045 68.868 0.093 0.000 1.013 163 T HN 0.537 nan 8.240 nan 0.000 0.527 164 E N 0.848 121.130 120.200 0.137 0.000 2.048 164 E HA -0.306 4.045 4.350 0.001 0.000 0.202 164 E C 2.046 178.800 176.600 0.256 0.000 1.021 164 E CA 1.819 58.330 56.400 0.186 0.000 0.825 164 E CB -0.167 29.620 29.700 0.145 0.000 0.756 164 E HN 0.787 nan 8.360 nan 0.000 0.454 165 K N -0.457 120.072 120.400 0.215 0.000 2.032 165 K HA -0.164 4.157 4.320 0.001 0.000 0.209 165 K C 2.174 178.917 176.600 0.238 0.000 1.048 165 K CA 2.026 58.458 56.287 0.243 0.000 0.927 165 K CB -0.230 32.365 32.500 0.158 0.000 0.712 165 K HN 0.126 nan 8.250 nan 0.000 0.441 166 T N 1.553 116.222 114.554 0.192 0.000 2.595 166 T HA -0.127 4.224 4.350 0.001 0.000 0.264 166 T C 1.581 176.455 174.700 0.290 0.000 1.058 166 T CA 1.474 63.697 62.100 0.206 0.000 1.166 166 T CB -0.263 68.721 68.868 0.195 0.000 0.863 166 T HN 0.307 nan 8.240 nan 0.000 0.415 167 E N 0.655 121.007 120.200 0.253 0.000 2.114 167 E HA -0.139 4.212 4.350 0.001 0.000 0.199 167 E C 1.882 178.596 176.600 0.189 0.000 1.008 167 E CA 1.075 57.607 56.400 0.220 0.000 0.810 167 E CB -0.551 29.245 29.700 0.160 0.000 0.739 167 E HN 0.538 nan 8.360 nan 0.000 0.456 168 F N 2.154 122.130 119.950 0.043 0.000 2.186 168 F HA -0.124 4.404 4.527 0.001 0.000 0.299 168 F C 1.762 177.543 175.800 -0.031 0.000 1.090 168 F CA 1.193 59.137 58.000 -0.094 0.000 1.307 168 F CB -0.238 38.598 39.000 -0.274 0.000 1.019 168 F HN -0.055 nan 8.300 nan 0.000 0.489 169 N N -0.238 118.429 118.700 -0.054 0.000 2.149 169 N HA -0.188 4.553 4.740 0.001 0.000 0.188 169 N C 1.541 176.880 175.510 -0.285 0.000 1.019 169 N CA 1.733 54.675 53.050 -0.181 0.000 0.857 169 N CB -0.508 37.932 38.487 -0.080 0.000 0.997 169 N HN 0.412 nan 8.380 nan 0.000 0.426 170 H N -0.341 118.643 119.070 -0.143 0.000 2.423 170 H HA 0.126 4.683 4.556 0.001 0.000 0.297 170 H C 1.856 177.075 175.328 -0.182 0.000 1.075 170 H CA 0.926 56.902 56.048 -0.120 0.000 1.342 170 H CB -0.007 29.722 29.762 -0.054 0.000 1.395 170 H HN 0.198 nan 8.280 nan 0.000 0.530 171 I N 0.092 120.562 120.570 -0.166 0.000 2.179 171 I HA -0.251 3.920 4.170 0.001 0.000 0.242 171 I C 2.269 178.190 176.117 -0.327 0.000 1.088 171 I CA 1.394 62.550 61.300 -0.240 0.000 1.357 171 I CB -0.168 37.642 38.000 -0.317 0.000 1.051 171 I HN 0.261 nan 8.210 nan 0.000 0.409 172 D N 0.942 121.013 120.400 -0.548 0.000 2.133 172 D HA -0.265 4.376 4.640 0.001 0.000 0.195 172 D C 2.021 178.187 176.300 -0.222 0.000 0.997 172 D CA 1.539 55.288 54.000 -0.418 0.000 0.840 172 D CB 0.007 40.519 40.800 -0.481 0.000 0.947 172 D HN 0.228 nan 8.370 nan 0.000 0.452 173 E N -0.201 119.875 120.200 -0.206 0.000 2.106 173 E HA -0.087 4.264 4.350 0.001 0.000 0.192 173 E C 2.143 178.651 176.600 -0.152 0.000 0.984 173 E CA 0.527 56.838 56.400 -0.148 0.000 0.806 173 E CB -0.335 29.286 29.700 -0.132 0.000 0.750 173 E HN 0.245 nan 8.360 nan 0.000 0.458 174 I N 0.687 121.178 120.570 -0.131 0.000 2.252 174 I HA -0.197 3.974 4.170 0.001 0.000 0.245 174 I C 1.927 177.957 176.117 -0.145 0.000 1.102 174 I CA 0.756 61.990 61.300 -0.111 0.000 1.385 174 I CB -0.671 37.291 38.000 -0.063 0.000 1.064 174 I HN 0.216 nan 8.210 nan 0.000 0.414 175 I N 0.442 120.919 120.570 -0.154 0.000 2.226 175 I HA -0.266 3.905 4.170 0.001 0.000 0.245 175 I C 2.641 178.586 176.117 -0.287 0.000 1.100 175 I CA 1.148 62.346 61.300 -0.171 0.000 1.374 175 I CB -1.240 36.696 38.000 -0.106 0.000 1.057 175 I HN 0.260 nan 8.210 nan 0.000 0.413 176 R N 1.085 121.422 120.500 -0.273 0.000 2.091 176 R HA -0.156 4.185 4.340 0.001 0.000 0.238 176 R C 2.449 178.470 176.300 -0.465 0.000 1.136 176 R CA 1.455 57.338 56.100 -0.362 0.000 0.959 176 R CB -0.125 30.031 30.300 -0.239 0.000 0.856 176 R HN 0.237 nan 8.270 nan 0.000 0.437 177 R N -0.159 120.092 120.500 -0.415 0.000 2.075 177 R HA -0.042 4.298 4.340 0.001 0.000 0.232 177 R C 2.317 178.529 176.300 -0.146 0.000 1.126 177 R CA 1.691 57.568 56.100 -0.371 0.000 0.963 177 R CB -0.263 29.873 30.300 -0.273 0.000 0.858 177 R HN 0.314 nan 8.270 nan 0.000 0.435 178 I N 0.321 120.791 120.570 -0.167 0.000 2.353 178 I HA -0.178 3.993 4.170 0.001 0.000 0.248 178 I C 2.435 178.405 176.117 -0.244 0.000 1.119 178 I CA 0.829 62.054 61.300 -0.125 0.000 1.417 178 I CB -0.287 37.651 38.000 -0.104 0.000 1.078 178 I HN 0.180 nan 8.210 nan 0.000 0.421 179 A N 0.681 123.257 122.820 -0.407 0.000 2.019 179 A HA -0.127 4.194 4.320 0.001 0.000 0.219 179 A C 2.239 179.459 177.584 -0.607 0.000 1.164 179 A CA 1.286 52.980 52.037 -0.571 0.000 0.644 179 A CB -0.597 17.771 19.000 -1.054 0.000 0.805 179 A HN 0.411 nan 8.150 nan 0.000 0.449 180 L N -1.447 119.467 121.223 -0.514 0.000 2.341 180 L HA -0.016 4.325 4.340 0.001 0.000 0.214 180 L C 2.845 179.456 176.870 -0.432 0.000 1.115 180 L CA 0.676 55.203 54.840 -0.521 0.000 0.820 180 L CB -0.243 41.694 42.059 -0.203 0.000 0.944 180 L HN 0.429 nan 8.230 nan 0.000 0.452 181 A N -0.670 121.903 122.820 -0.413 0.000 1.975 181 A HA 0.037 4.358 4.320 0.001 0.000 0.215 181 A C 1.089 178.614 177.584 -0.099 0.000 1.170 181 A CA 0.726 52.543 52.037 -0.365 0.000 0.656 181 A CB 0.117 19.000 19.000 -0.194 0.000 0.821 181 A HN 0.141 nan 8.150 nan 0.000 0.449 182 R N -0.686 119.728 120.500 -0.142 0.000 2.494 182 R HA 0.345 4.686 4.340 0.001 0.000 0.284 182 R C -0.683 175.580 176.300 -0.061 0.000 1.525 182 R CA -0.469 55.607 56.100 -0.040 0.000 1.460 182 R CB -0.194 30.089 30.300 -0.027 0.000 1.134 182 R HN 0.386 nan 8.270 nan 0.000 0.592 183 F N 1.186 121.124 119.950 -0.020 0.000 2.269 183 F HA -0.176 4.351 4.527 0.001 0.000 0.301 183 F C 2.027 177.836 175.800 0.015 0.000 1.082 183 F CA 1.486 59.489 58.000 0.005 0.000 1.360 183 F CB 0.218 39.230 39.000 0.019 0.000 1.041 183 F HN 0.371 nan 8.300 nan 0.000 0.512 184 D N -0.343 120.165 120.400 0.181 0.000 2.352 184 D HA -0.021 4.620 4.640 0.001 0.000 0.232 184 D C 0.130 176.474 176.300 0.073 0.000 1.055 184 D CA 0.549 54.617 54.000 0.113 0.000 0.891 184 D CB -0.353 40.499 40.800 0.087 0.000 0.897 184 D HN 0.059 nan 8.370 nan 0.000 0.529 185 V N 1.078 121.022 119.914 0.050 0.000 2.409 185 V HA 0.204 4.325 4.120 0.001 0.000 0.291 185 V C 0.262 176.377 176.094 0.035 0.000 1.020 185 V CA -0.740 61.578 62.300 0.031 0.000 0.848 185 V CB 1.710 33.536 31.823 0.006 0.000 0.990 185 V HN -0.027 nan 8.190 nan 0.000 0.430 186 T N 6.878 121.463 114.554 0.051 0.000 2.814 186 T HA 0.594 4.945 4.350 0.001 0.000 0.297 186 T C -0.168 174.575 174.700 0.071 0.000 0.956 186 T CA 0.274 62.416 62.100 0.071 0.000 1.123 186 T CB 0.147 69.053 68.868 0.062 0.000 0.902 186 T HN 0.412 nan 8.240 nan 0.000 0.528 187 I N 3.890 124.530 120.570 0.116 0.000 2.499 187 I HA 0.374 4.545 4.170 0.001 0.000 0.288 187 I C -0.471 175.760 176.117 0.189 0.000 1.048 187 I CA -0.986 60.389 61.300 0.125 0.000 1.062 187 I CB 1.882 39.926 38.000 0.074 0.000 1.238 187 I HN 0.458 nan 8.210 nan 0.000 0.426 188 N N 5.962 124.736 118.700 0.124 0.000 2.342 188 N HA 0.580 5.321 4.740 0.001 0.000 0.293 188 N C -1.484 174.093 175.510 0.112 0.000 1.026 188 N CA -0.549 52.563 53.050 0.103 0.000 0.857 188 N CB 3.030 41.555 38.487 0.063 0.000 1.256 188 N HN 0.327 nan 8.380 nan 0.000 0.484 189 L N 1.267 122.564 121.223 0.124 0.000 2.381 189 L HA 0.562 4.903 4.340 0.001 0.000 0.274 189 L C -0.727 176.239 176.870 0.159 0.000 0.988 189 L CA -0.202 54.729 54.840 0.152 0.000 0.824 189 L CB 1.547 43.719 42.059 0.188 0.000 1.263 189 L HN 0.395 nan 8.230 nan 0.000 0.410 190 S N 3.260 119.055 115.700 0.159 0.000 2.566 190 S HA 0.572 5.043 4.470 0.001 0.000 0.298 190 S C -1.377 173.311 174.600 0.148 0.000 1.083 190 S CA -0.523 57.753 58.200 0.126 0.000 0.978 190 S CB 1.453 64.697 63.200 0.073 0.000 1.073 190 S HN 0.737 nan 8.310 nan 0.000 0.491 191 H N 1.878 120.876 119.070 -0.120 0.000 2.840 191 H HA 0.282 4.839 4.556 0.001 0.000 0.340 191 H C -0.742 174.452 175.328 -0.223 0.000 1.004 191 H CA -0.646 55.212 56.048 -0.316 0.000 1.288 191 H CB 0.346 29.532 29.762 -0.961 0.000 1.607 191 H HN 0.722 nan 8.280 nan 0.000 0.522 192 N N 3.706 122.348 118.700 -0.096 0.000 2.714 192 N HA -0.191 4.550 4.740 0.001 0.000 0.253 192 N C 1.069 176.514 175.510 -0.109 0.000 1.024 192 N CA 1.438 54.384 53.050 -0.173 0.000 0.726 192 N CB -1.335 36.931 38.487 -0.367 0.000 0.908 192 N HN 1.119 nan 8.380 nan 0.000 0.542 193 G N -1.083 107.688 108.800 -0.047 0.000 2.212 193 G HA2 -0.387 3.574 3.960 0.001 0.000 0.266 193 G HA3 -0.387 3.574 3.960 0.001 0.000 0.266 193 G C 0.061 174.942 174.900 -0.031 0.000 0.978 193 G CA 1.087 46.166 45.100 -0.034 0.000 0.632 193 G HN 0.704 nan 8.290 nan 0.000 0.537 194 K N 0.421 120.795 120.400 -0.043 0.000 2.182 194 K HA 0.674 4.995 4.320 0.001 0.000 0.262 194 K C 0.358 176.957 176.600 -0.002 0.000 0.957 194 K CA -1.113 55.155 56.287 -0.032 0.000 0.842 194 K CB 0.686 33.153 32.500 -0.055 0.000 1.099 194 K HN 0.140 nan 8.250 nan 0.000 0.438 195 I N 5.182 125.755 120.570 0.006 0.000 2.436 195 I HA -0.057 4.114 4.170 0.001 0.000 0.289 195 I C 1.072 177.208 176.117 0.032 0.000 1.083 195 I CA -0.271 61.043 61.300 0.023 0.000 1.372 195 I CB 1.144 39.149 38.000 0.008 0.000 1.408 195 I HN 0.561 nan 8.210 nan 0.000 0.516 196 V N 6.567 126.528 119.914 0.078 0.000 2.426 196 V HA 0.051 4.172 4.120 0.001 0.000 0.242 196 V C 0.793 176.917 176.094 0.050 0.000 1.036 196 V CA 1.137 63.503 62.300 0.110 0.000 1.044 196 V CB -0.391 31.599 31.823 0.278 0.000 0.688 196 V HN 0.830 nan 8.190 nan 0.000 0.462 197 R N 0.821 121.337 120.500 0.028 0.000 2.710 197 R HA 0.629 4.969 4.340 0.001 0.000 0.270 197 R C -1.874 174.341 176.300 -0.142 0.000 1.021 197 R CA -0.818 55.209 56.100 -0.121 0.000 0.889 197 R CB 1.602 31.767 30.300 -0.224 0.000 1.243 197 R HN 0.296 nan 8.270 nan 0.000 0.464 198 Q N 1.274 120.888 119.800 -0.310 0.000 2.309 198 Q HA 0.340 4.681 4.340 0.001 0.000 0.254 198 Q C -1.716 174.115 176.000 -0.282 0.000 0.938 198 Q CA -0.917 54.780 55.803 -0.177 0.000 0.789 198 Q CB 1.612 30.306 28.738 -0.073 0.000 1.313 198 Q HN 0.601 nan 8.270 nan 0.000 0.438 199 Y N 1.098 121.395 120.300 -0.006 0.000 2.434 199 Y HA 0.439 4.990 4.550 0.001 0.000 0.341 199 Y C 0.257 176.158 175.900 0.002 0.000 0.965 199 Y CA -0.899 57.194 58.100 -0.012 0.000 1.205 199 Y CB 1.059 39.492 38.460 -0.045 0.000 1.121 199 Y HN 0.562 nan 8.280 nan 0.000 0.507 200 R N 2.263 122.835 120.500 0.120 0.000 2.531 200 R HA 0.663 5.004 4.340 0.001 0.000 0.273 200 R C -0.239 176.128 176.300 0.111 0.000 1.070 200 R CA -0.346 55.810 56.100 0.093 0.000 1.112 200 R CB 0.507 30.843 30.300 0.060 0.000 1.049 200 R HN 0.776 nan 8.270 nan 0.000 0.508 201 A N 2.862 125.737 122.820 0.093 0.000 2.498 201 A HA 0.253 4.574 4.320 0.001 0.000 0.239 201 A C -0.566 177.084 177.584 0.110 0.000 1.068 201 A CA -0.349 51.748 52.037 0.100 0.000 0.766 201 A CB 0.387 19.433 19.000 0.076 0.000 1.003 201 A HN 0.482 nan 8.150 nan 0.000 0.497 202 V N 6.114 126.114 119.914 0.143 0.000 2.333 202 V HA 0.261 4.382 4.120 0.001 0.000 0.274 202 V C -1.428 174.719 176.094 0.088 0.000 1.028 202 V CA -1.060 61.318 62.300 0.130 0.000 0.851 202 V CB 0.715 32.649 31.823 0.186 0.000 1.000 202 V HN 0.958 nan 8.190 nan 0.000 0.456 203 P HA 0.038 nan 4.420 nan 0.000 0.278 203 P C -0.024 177.295 177.300 0.031 0.000 1.270 203 P CA -0.400 62.726 63.100 0.043 0.000 0.800 203 P CB 0.688 32.409 31.700 0.035 0.000 1.142 204 E N -0.499 119.715 120.200 0.023 0.000 2.606 204 E HA 0.143 4.494 4.350 0.001 0.000 0.248 204 E C 1.231 177.834 176.600 0.005 0.000 1.005 204 E CA 0.859 57.266 56.400 0.013 0.000 0.946 204 E CB -0.776 28.931 29.700 0.011 0.000 0.928 204 E HN 0.753 nan 8.360 nan 0.000 0.494 205 G N 3.279 112.075 108.800 -0.007 0.000 2.200 205 G HA2 -0.335 3.626 3.960 0.001 0.000 0.267 205 G HA3 -0.335 3.626 3.960 0.001 0.000 0.267 205 G C 0.713 175.606 174.900 -0.011 0.000 0.993 205 G CA 0.135 45.226 45.100 -0.016 0.000 0.701 205 G HN 0.787 nan 8.290 nan 0.000 0.524 206 G N -1.300 107.499 108.800 -0.001 0.000 2.647 206 G HA2 0.406 4.366 3.960 0.001 0.000 0.271 206 G HA3 0.406 4.366 3.960 0.001 0.000 0.271 206 G C 0.190 175.089 174.900 -0.001 0.000 1.300 206 G CA -0.258 44.846 45.100 0.008 0.000 0.997 206 G HN 0.340 nan 8.290 nan 0.000 0.533 207 Q N -0.383 119.425 119.800 0.014 0.000 2.295 207 Q HA 0.180 4.521 4.340 0.001 0.000 0.259 207 Q C 0.988 176.997 176.000 0.015 0.000 0.976 207 Q CA 0.012 55.824 55.803 0.016 0.000 0.923 207 Q CB 1.725 30.480 28.738 0.028 0.000 1.185 207 Q HN 0.599 nan 8.270 nan 0.000 0.410 208 K N 1.909 122.294 120.400 -0.026 0.000 2.166 208 K HA -0.080 4.240 4.320 0.001 0.000 0.201 208 K C 1.305 177.925 176.600 0.034 0.000 1.052 208 K CA 0.429 56.661 56.287 -0.093 0.000 0.969 208 K CB 0.366 32.602 32.500 -0.440 0.000 0.761 208 K HN 0.376 nan 8.250 nan 0.000 0.459 209 E N 1.257 121.470 120.200 0.022 0.000 2.197 209 E HA -0.251 4.100 4.350 0.001 0.000 0.205 209 E C 1.760 178.371 176.600 0.018 0.000 1.029 209 E CA 1.625 58.012 56.400 -0.023 0.000 0.828 209 E CB -0.086 29.618 29.700 0.007 0.000 0.737 209 E HN 0.229 nan 8.360 nan 0.000 0.464 210 R N -0.434 120.101 120.500 0.057 0.000 2.082 210 R HA -0.111 4.230 4.340 0.001 0.000 0.234 210 R C 2.558 178.922 176.300 0.107 0.000 1.136 210 R CA 1.682 57.824 56.100 0.070 0.000 0.935 210 R CB -0.413 29.929 30.300 0.070 0.000 0.842 210 R HN 0.106 nan 8.270 nan 0.000 0.430 211 R N 0.995 121.608 120.500 0.188 0.000 2.092 211 R HA -0.123 4.218 4.340 0.001 0.000 0.231 211 R C 2.256 178.674 176.300 0.197 0.000 1.119 211 R CA 1.030 57.268 56.100 0.229 0.000 0.970 211 R CB -0.282 30.216 30.300 0.329 0.000 0.864 211 R HN 0.145 nan 8.270 nan 0.000 0.440 212 L N 0.633 121.987 121.223 0.219 0.000 1.990 212 L HA -0.065 4.276 4.340 0.001 0.000 0.213 212 L C 2.179 179.070 176.870 0.036 0.000 1.072 212 L CA 2.508 57.388 54.840 0.067 0.000 0.755 212 L CB -1.134 40.793 42.059 -0.221 0.000 0.889 212 L HN 0.301 nan 8.230 nan 0.000 0.432 213 G N -1.487 107.336 108.800 0.038 0.000 2.422 213 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 213 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 213 G C 1.545 176.479 174.900 0.056 0.000 1.140 213 G CA 0.664 45.795 45.100 0.052 0.000 0.775 213 G HN 0.664 nan 8.290 nan 0.000 0.545 214 A N 0.120 122.979 122.820 0.065 0.000 2.067 214 A HA 0.220 4.541 4.320 0.001 0.000 0.219 214 A C 2.269 179.908 177.584 0.090 0.000 1.158 214 A CA 0.879 52.950 52.037 0.056 0.000 0.661 214 A CB -0.151 18.878 19.000 0.049 0.000 0.801 214 A HN 0.407 nan 8.150 nan 0.000 0.452 215 I N -1.577 119.062 120.570 0.115 0.000 2.499 215 I HA -0.128 4.043 4.170 0.001 0.000 0.243 215 I C 1.875 178.020 176.117 0.047 0.000 1.085 215 I CA 0.669 62.040 61.300 0.119 0.000 1.422 215 I CB -0.276 37.748 38.000 0.039 0.000 1.165 215 I HN 0.256 nan 8.210 nan 0.000 0.440 216 C N 1.303 120.604 119.300 0.002 0.000 2.539 216 C HA 0.424 4.885 4.460 0.001 0.000 0.268 216 C C 1.184 176.188 174.990 0.024 0.000 1.395 216 C CA 0.173 59.158 59.018 -0.056 0.000 1.757 216 C CB -1.460 26.081 27.740 -0.331 0.000 1.851 216 C HN 0.757 nan 8.230 nan 0.000 0.545 217 G N 0.560 109.396 108.800 0.059 0.000 2.662 217 G HA2 -0.093 3.868 3.960 0.001 0.000 0.686 217 G HA3 -0.093 3.868 3.960 0.001 0.000 0.686 217 G C 0.505 175.464 174.900 0.098 0.000 1.271 217 G CA 0.122 45.265 45.100 0.071 0.000 0.816 217 G HN 0.443 nan 8.290 nan 0.000 0.608 218 T N -1.817 112.777 114.554 0.065 0.000 2.904 218 T HA 0.293 4.644 4.350 0.001 0.000 0.267 218 T C 2.661 177.392 174.700 0.052 0.000 1.059 218 T CA 2.247 64.377 62.100 0.050 0.000 1.137 218 T CB -0.253 68.630 68.868 0.026 0.000 0.879 218 T HN 2.070 nan 8.240 nan 0.000 0.467 219 A N 1.332 124.190 122.820 0.064 0.000 1.883 219 A HA 0.039 4.360 4.320 0.001 0.000 0.217 219 A C 2.046 179.669 177.584 0.065 0.000 1.186 219 A CA 1.608 53.676 52.037 0.052 0.000 0.624 219 A CB -1.278 17.758 19.000 0.060 0.000 0.822 219 A HN 0.530 nan 8.150 nan 0.000 0.444 220 F N 0.070 120.012 119.950 -0.013 0.000 2.126 220 F HA -0.165 4.363 4.527 0.001 0.000 0.299 220 F C 1.847 177.630 175.800 -0.028 0.000 1.096 220 F CA 1.808 59.801 58.000 -0.012 0.000 1.255 220 F CB -0.303 38.689 39.000 -0.012 0.000 0.997 220 F HN 0.195 nan 8.300 nan 0.000 0.479 221 L N 0.819 122.069 121.223 0.044 0.000 2.187 221 L HA -0.201 4.139 4.340 0.001 0.000 0.213 221 L C 2.112 178.899 176.870 -0.138 0.000 1.100 221 L CA 1.861 56.655 54.840 -0.077 0.000 0.765 221 L CB -0.800 41.257 42.059 -0.003 0.000 0.904 221 L HN 0.254 nan 8.230 nan 0.000 0.437 222 E N -1.351 118.785 120.200 -0.107 0.000 2.152 222 E HA -0.158 4.193 4.350 0.001 0.000 0.192 222 E C 1.750 178.272 176.600 -0.130 0.000 0.983 222 E CA 0.769 57.111 56.400 -0.097 0.000 0.818 222 E CB 0.033 29.689 29.700 -0.072 0.000 0.758 222 E HN 0.573 nan 8.360 nan 0.000 0.467 223 Q N -0.246 119.438 119.800 -0.193 0.000 2.396 223 Q HA 0.189 4.530 4.340 0.001 0.000 0.209 223 Q C 0.475 176.334 176.000 -0.236 0.000 0.906 223 Q CA 0.095 55.792 55.803 -0.177 0.000 0.927 223 Q CB 0.378 29.033 28.738 -0.138 0.000 1.069 223 Q HN 0.061 nan 8.270 nan 0.000 0.523 224 A N 1.808 124.381 122.820 -0.413 0.000 2.566 224 A HA 0.203 4.523 4.320 0.001 0.000 0.245 224 A C -0.217 177.376 177.584 0.016 0.000 1.056 224 A CA 0.249 52.078 52.037 -0.346 0.000 0.757 224 A CB -0.270 18.439 19.000 -0.485 0.000 0.979 224 A HN 0.299 nan 8.150 nan 0.000 0.508 225 L N 2.899 124.192 121.223 0.118 0.000 2.298 225 L HA 0.509 4.850 4.340 0.001 0.000 0.284 225 L C 0.744 177.732 176.870 0.197 0.000 1.013 225 L CA -0.502 54.418 54.840 0.133 0.000 0.824 225 L CB 1.464 43.555 42.059 0.054 0.000 1.221 225 L HN 0.807 nan 8.230 nan 0.000 0.418 226 A N 5.493 128.425 122.820 0.187 0.000 2.477 226 A HA 0.506 4.827 4.320 0.001 0.000 0.246 226 A C -0.161 177.371 177.584 -0.086 0.000 1.078 226 A CA 0.116 52.129 52.037 -0.040 0.000 0.770 226 A CB 0.032 19.025 19.000 -0.012 0.000 1.011 226 A HN 0.670 nan 8.150 nan 0.000 0.494 227 I N 1.277 121.743 120.570 -0.173 0.000 2.493 227 I HA 0.466 4.637 4.170 0.001 0.000 0.298 227 I C -0.265 175.809 176.117 -0.072 0.000 0.998 227 I CA -0.367 60.881 61.300 -0.087 0.000 1.137 227 I CB 2.049 40.007 38.000 -0.070 0.000 1.310 227 I HN 0.761 nan 8.210 nan 0.000 0.445 228 E N 6.501 126.715 120.200 0.023 0.000 2.528 228 E HA 0.231 4.581 4.350 0.001 0.000 0.277 228 E C -2.068 174.635 176.600 0.172 0.000 0.980 228 E CA -0.415 56.016 56.400 0.051 0.000 0.796 228 E CB 0.984 30.685 29.700 0.002 0.000 1.427 228 E HN 0.545 nan 8.360 nan 0.000 0.394 229 W N 5.899 127.164 121.300 -0.059 0.000 2.830 229 W HA 0.499 5.160 4.660 0.001 0.000 0.335 229 W C -1.442 175.128 176.519 0.084 0.000 1.043 229 W CA -0.533 56.765 57.345 -0.078 0.000 1.239 229 W CB 1.787 31.089 29.460 -0.262 0.000 1.378 229 W HN 0.596 nan 8.180 nan 0.000 0.456 230 Q N 3.864 123.572 119.800 -0.154 0.000 2.451 230 Q HA 0.367 4.708 4.340 0.001 0.000 0.281 230 Q C -1.728 174.311 176.000 0.064 0.000 1.099 230 Q CA -0.450 55.416 55.803 0.105 0.000 0.806 230 Q CB 2.394 31.152 28.738 0.033 0.000 1.419 230 Q HN 0.512 nan 8.270 nan 0.000 0.427 231 H N 1.824 120.954 119.070 0.100 0.000 3.139 231 H HA 0.287 4.844 4.556 0.001 0.000 0.322 231 H C 0.086 175.383 175.328 -0.052 0.000 1.345 231 H CA 0.818 56.882 56.048 0.027 0.000 1.637 231 H CB 0.432 30.304 29.762 0.182 0.000 1.959 231 H HN 0.929 nan 8.280 nan 0.000 0.586 232 G N 4.846 113.606 108.800 -0.067 0.000 2.595 232 G HA2 -0.374 3.587 3.960 0.001 0.000 0.297 232 G HA3 -0.374 3.587 3.960 0.001 0.000 0.297 232 G C 0.476 175.370 174.900 -0.010 0.000 1.181 232 G CA 0.779 45.864 45.100 -0.026 0.000 0.963 232 G HN 0.533 nan 8.290 nan 0.000 0.541 233 D N 1.078 121.471 120.400 -0.012 0.000 2.363 233 D HA 0.384 5.025 4.640 0.001 0.000 0.214 233 D C 0.644 176.898 176.300 -0.077 0.000 1.093 233 D CA 0.088 54.072 54.000 -0.028 0.000 0.837 233 D CB 0.256 41.046 40.800 -0.016 0.000 0.948 233 D HN 0.338 nan 8.370 nan 0.000 0.507 234 L N 0.505 121.619 121.223 -0.182 0.000 2.265 234 L HA 0.423 4.764 4.340 0.001 0.000 0.289 234 L C -0.005 176.757 176.870 -0.180 0.000 1.033 234 L CA -0.176 54.386 54.840 -0.463 0.000 0.814 234 L CB 1.831 43.138 42.059 -1.254 0.000 1.203 234 L HN -0.203 nan 8.230 nan 0.000 0.423 235 T N 4.233 118.841 114.554 0.090 0.000 2.879 235 T HA 0.548 4.899 4.350 0.001 0.000 0.290 235 T C -1.258 173.697 174.700 0.426 0.000 0.993 235 T CA -0.387 61.914 62.100 0.335 0.000 0.975 235 T CB 1.284 70.253 68.868 0.169 0.000 0.981 235 T HN 0.286 nan 8.240 nan 0.000 0.439 236 L N 5.821 127.340 121.223 0.495 0.000 2.325 236 L HA 0.738 5.079 4.340 0.001 0.000 0.281 236 L C -0.383 176.597 176.870 0.183 0.000 1.004 236 L CA -0.116 54.922 54.840 0.330 0.000 0.823 236 L CB 0.972 43.169 42.059 0.228 0.000 1.236 236 L HN 0.683 nan 8.230 nan 0.000 0.415 237 R N 2.796 123.392 120.500 0.159 0.000 2.905 237 R HA 0.956 5.296 4.340 0.001 0.000 0.260 237 R C -0.368 175.972 176.300 0.067 0.000 1.086 237 R CA -0.642 55.468 56.100 0.018 0.000 0.978 237 R CB 1.908 32.162 30.300 -0.076 0.000 1.215 237 R HN 0.873 nan 8.270 nan 0.000 0.480 238 G N 0.152 108.775 108.800 -0.295 0.000 2.295 238 G HA2 -0.046 3.915 3.960 0.001 0.000 0.195 238 G HA3 -0.046 3.915 3.960 0.001 0.000 0.195 238 G C -1.811 172.753 174.900 -0.559 0.000 1.269 238 G CA -0.797 44.116 45.100 -0.312 0.000 1.170 238 G HN 0.402 nan 8.290 nan 0.000 0.511 239 W N -0.678 120.862 121.300 0.399 0.000 3.033 239 W HA 0.629 5.290 4.660 0.001 0.000 0.336 239 W C -0.791 175.937 176.519 0.349 0.000 1.173 239 W CA -0.714 56.826 57.345 0.326 0.000 1.185 239 W CB 2.197 31.893 29.460 0.393 0.000 1.425 239 W HN 0.581 nan 8.180 nan 0.000 0.536 240 V N 1.569 121.725 119.914 0.403 0.000 2.668 240 V HA 0.535 4.655 4.120 0.001 0.000 0.304 240 V C 0.064 176.234 176.094 0.127 0.000 1.071 240 V CA -0.921 61.552 62.300 0.287 0.000 0.894 240 V CB 1.077 32.983 31.823 0.137 0.000 1.008 240 V HN 0.617 nan 8.190 nan 0.000 0.425 241 A N 2.520 125.388 122.820 0.081 0.000 2.322 241 A HA 0.537 4.857 4.320 0.001 0.000 0.269 241 A C 0.078 177.676 177.584 0.022 0.000 1.094 241 A CA -0.259 51.751 52.037 -0.044 0.000 0.807 241 A CB 0.412 19.352 19.000 -0.099 0.000 1.047 241 A HN 0.874 nan 8.150 nan 0.000 0.487 242 D N 1.770 122.181 120.400 0.019 0.000 2.487 242 D HA 0.107 4.748 4.640 0.001 0.000 0.243 242 D C -1.583 174.727 176.300 0.016 0.000 1.154 242 D CA -1.353 52.665 54.000 0.030 0.000 0.876 242 D CB 0.960 41.816 40.800 0.094 0.000 1.161 242 D HN 0.112 nan 8.370 nan 0.000 0.478 243 P HA -0.118 nan 4.420 nan 0.000 0.216 243 P C 1.009 178.269 177.300 -0.068 0.000 1.150 243 P CA 0.930 64.017 63.100 -0.022 0.000 0.837 243 P CB 0.190 31.870 31.700 -0.033 0.000 0.786 244 N N -1.416 117.197 118.700 -0.145 0.000 2.364 244 N HA -0.159 4.582 4.740 0.001 0.000 0.183 244 N C 0.840 176.102 175.510 -0.415 0.000 1.022 244 N CA 1.097 53.970 53.050 -0.294 0.000 0.883 244 N CB -0.326 37.919 38.487 -0.404 0.000 0.965 244 N HN 0.191 nan 8.380 nan 0.000 0.438 245 H N -1.532 117.532 119.070 -0.010 0.000 2.475 245 H HA 0.285 4.841 4.556 0.001 0.000 0.276 245 H C -0.392 174.934 175.328 -0.005 0.000 1.126 245 H CA -0.079 55.963 56.048 -0.010 0.000 1.023 245 H CB -0.018 29.732 29.762 -0.020 0.000 1.669 245 H HN -0.006 nan 8.280 nan 0.000 0.573 246 T N 1.999 116.595 114.554 0.070 0.000 2.767 246 T HA 0.302 4.653 4.350 0.001 0.000 0.284 246 T C 0.829 175.558 174.700 0.048 0.000 0.973 246 T CA -0.520 61.618 62.100 0.064 0.000 0.996 246 T CB 1.828 70.730 68.868 0.058 0.000 0.927 246 T HN 0.324 nan 8.240 nan 0.000 0.456 247 T N 1.194 115.778 114.554 0.050 0.000 2.936 247 T HA 0.426 4.777 4.350 0.001 0.000 0.282 247 T C -1.989 172.724 174.700 0.022 0.000 1.003 247 T CA -2.130 59.991 62.100 0.034 0.000 1.005 247 T CB 1.126 70.015 68.868 0.035 0.000 1.097 247 T HN 0.086 nan 8.240 nan 0.000 0.532 248 P HA 0.059 nan 4.420 nan 0.000 0.218 248 P C 1.587 178.883 177.300 -0.008 0.000 1.149 248 P CA 1.127 64.227 63.100 0.000 0.000 0.817 248 P CB -0.261 31.439 31.700 -0.000 0.000 0.785 249 A N -0.536 122.285 122.820 0.001 0.000 1.902 249 A HA -0.159 4.161 4.320 0.001 0.000 0.217 249 A C 2.166 179.746 177.584 -0.005 0.000 1.181 249 A CA 1.402 53.437 52.037 -0.003 0.000 0.623 249 A CB -1.595 17.411 19.000 0.010 0.000 0.818 249 A HN 0.118 nan 8.150 nan 0.000 0.443 250 L N -0.835 120.402 121.223 0.023 0.000 2.093 250 L HA -0.119 4.222 4.340 0.001 0.000 0.208 250 L C 2.858 179.725 176.870 -0.005 0.000 1.085 250 L CA 0.803 55.675 54.840 0.054 0.000 0.755 250 L CB -0.416 41.713 42.059 0.118 0.000 0.904 250 L HN 0.423 nan 8.230 nan 0.000 0.435 251 A N -0.420 122.387 122.820 -0.022 0.000 2.259 251 A HA -0.174 4.147 4.320 0.001 0.000 0.212 251 A C 1.983 179.473 177.584 -0.157 0.000 1.178 251 A CA 1.101 53.098 52.037 -0.066 0.000 0.734 251 A CB -0.437 18.545 19.000 -0.030 0.000 0.774 251 A HN 0.465 nan 8.150 nan 0.000 0.481 252 E N -0.574 119.528 120.200 -0.162 0.000 2.285 252 E HA 0.056 4.406 4.350 0.001 0.000 0.194 252 E C -0.150 176.201 176.600 -0.415 0.000 0.997 252 E CA 0.165 56.435 56.400 -0.217 0.000 0.845 252 E CB 0.008 29.624 29.700 -0.140 0.000 0.782 252 E HN 0.660 nan 8.360 nan 0.000 0.491 253 I N 2.365 122.656 120.570 -0.466 0.000 2.256 253 I HA 0.043 4.214 4.170 0.001 0.000 0.294 253 I C -0.175 175.355 176.117 -0.979 0.000 1.127 253 I CA 0.323 61.132 61.300 -0.818 0.000 1.247 253 I CB 0.259 37.883 38.000 -0.627 0.000 1.460 253 I HN -0.096 nan 8.210 nan 0.000 0.511 254 Q N 5.640 124.683 119.800 -1.262 0.000 3.075 254 Q HA 0.274 4.615 4.340 0.001 0.000 0.318 254 Q C -1.441 173.923 176.000 -1.060 0.000 0.907 254 Q CA -0.536 54.365 55.803 -1.504 0.000 0.882 254 Q CB 0.960 29.112 28.738 -0.977 0.000 1.386 254 Q HN 0.449 nan 8.270 nan 0.000 0.408 255 Y N 0.309 120.285 120.300 -0.541 0.000 2.327 255 Y HA 0.329 4.880 4.550 0.001 0.000 0.336 255 Y C 0.305 176.147 175.900 -0.097 0.000 1.035 255 Y CA -1.440 56.492 58.100 -0.280 0.000 1.165 255 Y CB 1.023 39.399 38.460 -0.141 0.000 1.181 255 Y HN 0.366 nan 8.280 nan 0.000 0.494 256 C N 5.291 124.521 119.300 -0.116 0.000 2.563 256 C HA 0.830 5.291 4.460 0.001 0.000 0.314 256 C C -1.455 173.222 174.990 -0.522 0.000 1.199 256 C CA -0.867 58.111 59.018 -0.067 0.000 1.564 256 C CB -0.263 27.567 27.740 0.149 0.000 2.173 256 C HN 0.736 nan 8.230 nan 0.000 0.485 257 Y N 2.978 123.274 120.300 -0.007 0.000 2.492 257 Y HA 0.655 5.206 4.550 0.001 0.000 0.346 257 Y C -0.203 175.769 175.900 0.119 0.000 0.997 257 Y CA -0.883 57.231 58.100 0.023 0.000 1.025 257 Y CB 2.000 40.428 38.460 -0.053 0.000 1.263 257 Y HN 0.462 nan 8.280 nan 0.000 0.454 258 V N 3.080 123.162 119.914 0.280 0.000 2.407 258 V HA 0.278 4.399 4.120 0.001 0.000 0.291 258 V C -0.470 175.768 176.094 0.239 0.000 1.018 258 V CA -1.314 61.144 62.300 0.263 0.000 0.842 258 V CB 1.246 33.209 31.823 0.234 0.000 0.996 258 V HN 0.924 nan 8.190 nan 0.000 0.426 259 N N 4.033 122.873 118.700 0.233 0.000 2.716 259 N HA -0.220 4.521 4.740 0.001 0.000 0.250 259 N C 1.225 176.854 175.510 0.199 0.000 1.033 259 N CA 1.635 54.799 53.050 0.191 0.000 0.727 259 N CB -1.025 37.550 38.487 0.148 0.000 0.950 259 N HN 1.554 nan 8.380 nan 0.000 0.541 260 G N -0.845 108.110 108.800 0.258 0.000 2.184 260 G HA2 -0.383 3.578 3.960 0.001 0.000 0.264 260 G HA3 -0.383 3.578 3.960 0.001 0.000 0.264 260 G C 0.054 175.122 174.900 0.279 0.000 0.975 260 G CA 0.579 45.824 45.100 0.243 0.000 0.642 260 G HN 0.721 nan 8.290 nan 0.000 0.536 261 R N 0.963 121.640 120.500 0.295 0.000 2.255 261 R HA 0.598 4.939 4.340 0.001 0.000 0.326 261 R C 1.496 177.950 176.300 0.256 0.000 0.986 261 R CA -0.805 55.446 56.100 0.252 0.000 0.847 261 R CB 0.208 30.615 30.300 0.178 0.000 1.111 261 R HN 0.459 nan 8.270 nan 0.000 0.452 262 M N 3.555 123.284 119.600 0.215 0.000 2.250 262 M HA 0.204 4.685 4.480 0.001 0.000 0.337 262 M C -0.673 175.576 176.300 -0.085 0.000 1.161 262 M CA 0.517 55.752 55.300 -0.107 0.000 1.088 262 M CB 0.535 33.091 32.600 -0.073 0.000 1.639 262 M HN 0.648 nan 8.290 nan 0.000 0.447 263 M N 2.568 122.063 119.600 -0.176 0.000 2.426 263 M HA 0.451 4.932 4.480 0.001 0.000 0.289 263 M C -1.916 174.348 176.300 -0.060 0.000 1.168 263 M CA -0.236 55.027 55.300 -0.062 0.000 0.933 263 M CB 2.557 35.165 32.600 0.014 0.000 1.750 263 M HN 0.779 nan 8.290 nan 0.000 0.494 264 R N 2.457 122.937 120.500 -0.033 0.000 2.363 264 R HA 0.417 4.758 4.340 0.001 0.000 0.297 264 R C -1.561 174.754 176.300 0.025 0.000 1.208 264 R CA -0.737 55.359 56.100 -0.007 0.000 1.121 264 R CB 0.698 30.969 30.300 -0.048 0.000 1.124 264 R HN 0.674 nan 8.270 nan 0.000 0.561 265 D N 1.006 121.451 120.400 0.075 0.000 2.256 265 D HA 0.162 4.803 4.640 0.001 0.000 0.240 265 D C 0.900 177.271 176.300 0.118 0.000 1.062 265 D CA -0.666 53.396 54.000 0.102 0.000 0.832 265 D CB 1.181 42.085 40.800 0.173 0.000 1.135 265 D HN 0.195 nan 8.370 nan 0.000 0.484 266 R N 2.292 122.853 120.500 0.101 0.000 2.139 266 R HA -0.133 4.207 4.340 0.001 0.000 0.243 266 R C 1.664 178.056 176.300 0.154 0.000 1.145 266 R CA 0.874 57.041 56.100 0.110 0.000 0.976 266 R CB -0.248 30.100 30.300 0.081 0.000 0.866 266 R HN 0.499 nan 8.270 nan 0.000 0.449 267 L N 1.020 122.348 121.223 0.175 0.000 1.961 267 L HA -0.149 4.192 4.340 0.001 0.000 0.210 267 L C 2.070 179.046 176.870 0.177 0.000 1.072 267 L CA 1.667 56.637 54.840 0.217 0.000 0.749 267 L CB -0.391 41.828 42.059 0.267 0.000 0.889 267 L HN 0.068 nan 8.230 nan 0.000 0.432 268 I N -0.023 120.627 120.570 0.133 0.000 2.113 268 I HA -0.405 3.766 4.170 0.001 0.000 0.242 268 I C 2.156 178.243 176.117 -0.051 0.000 1.064 268 I CA 1.950 63.260 61.300 0.017 0.000 1.320 268 I CB -0.631 37.404 38.000 0.058 0.000 1.028 268 I HN 0.411 nan 8.210 nan 0.000 0.406 269 N N -0.209 118.507 118.700 0.027 0.000 2.094 269 N HA -0.270 4.471 4.740 0.001 0.000 0.191 269 N C 1.838 177.359 175.510 0.019 0.000 1.023 269 N CA 1.516 54.584 53.050 0.029 0.000 0.857 269 N CB -0.378 38.186 38.487 0.128 0.000 1.013 269 N HN 0.440 nan 8.380 nan 0.000 0.426 270 H N -0.235 118.841 119.070 0.009 0.000 2.357 270 H HA 0.115 4.671 4.556 0.001 0.000 0.301 270 H C 1.848 177.158 175.328 -0.031 0.000 1.082 270 H CA 1.677 57.747 56.048 0.037 0.000 1.342 270 H CB -0.211 29.622 29.762 0.118 0.000 1.389 270 H HN 0.238 nan 8.280 nan 0.000 0.511 271 A N 0.924 123.647 122.820 -0.161 0.000 1.845 271 A HA -0.134 4.187 4.320 0.001 0.000 0.215 271 A C 2.496 179.941 177.584 -0.232 0.000 1.195 271 A CA 1.807 53.593 52.037 -0.418 0.000 0.616 271 A CB -0.950 17.714 19.000 -0.561 0.000 0.832 271 A HN 0.513 nan 8.150 nan 0.000 0.443 272 I N -0.681 119.724 120.570 -0.274 0.000 2.194 272 I HA -0.335 3.836 4.170 0.001 0.000 0.246 272 I C 2.769 178.768 176.117 -0.196 0.000 1.093 272 I CA 1.776 62.893 61.300 -0.305 0.000 1.355 272 I CB -0.479 37.204 38.000 -0.529 0.000 1.046 272 I HN 0.299 nan 8.210 nan 0.000 0.413 273 R N 0.288 120.693 120.500 -0.159 0.000 2.066 273 R HA -0.187 4.154 4.340 0.001 0.000 0.232 273 R C 2.359 178.592 176.300 -0.111 0.000 1.131 273 R CA 1.277 57.313 56.100 -0.108 0.000 0.955 273 R CB -0.430 29.814 30.300 -0.092 0.000 0.851 273 R HN 0.255 nan 8.270 nan 0.000 0.432 274 Q N 1.022 120.725 119.800 -0.161 0.000 2.135 274 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 274 Q C 1.907 177.999 176.000 0.153 0.000 0.981 274 Q CA 2.049 57.831 55.803 -0.034 0.000 0.856 274 Q CB -0.254 28.447 28.738 -0.061 0.000 0.902 274 Q HN 0.374 nan 8.270 nan 0.000 0.425 275 A N -1.206 121.646 122.820 0.053 0.000 1.972 275 A HA -0.162 4.159 4.320 0.001 0.000 0.219 275 A C 2.244 179.729 177.584 -0.166 0.000 1.169 275 A CA 1.463 53.351 52.037 -0.249 0.000 0.635 275 A CB -0.731 17.990 19.000 -0.465 0.000 0.810 275 A HN 0.581 nan 8.150 nan 0.000 0.446 276 C N -1.393 117.846 119.300 -0.101 0.000 2.512 276 C HA 0.096 4.556 4.460 0.001 0.000 0.276 276 C C 2.500 177.464 174.990 -0.044 0.000 1.368 276 C CA 0.711 59.686 59.018 -0.072 0.000 1.755 276 C CB -0.650 27.062 27.740 -0.046 0.000 2.008 276 C HN 0.799 nan 8.230 nan 0.000 0.511 277 E N 1.264 121.447 120.200 -0.028 0.000 2.072 277 E HA -0.185 4.165 4.350 0.001 0.000 0.190 277 E C 1.100 177.698 176.600 -0.003 0.000 0.982 277 E CA 1.203 57.595 56.400 -0.014 0.000 0.803 277 E CB -0.065 29.628 29.700 -0.011 0.000 0.755 277 E HN 0.528 nan 8.360 nan 0.000 0.453 278 D N 0.318 120.729 120.400 0.018 0.000 2.277 278 D HA -0.099 4.542 4.640 0.001 0.000 0.208 278 D C 1.654 177.949 176.300 -0.008 0.000 0.962 278 D CA 0.491 54.510 54.000 0.031 0.000 0.865 278 D CB 0.115 40.982 40.800 0.111 0.000 0.939 278 D HN 0.044 nan 8.370 nan 0.000 0.510 279 K N 0.763 121.138 120.400 -0.042 0.000 2.057 279 K HA 0.016 4.337 4.320 0.001 0.000 0.209 279 K C 1.294 177.866 176.600 -0.046 0.000 1.028 279 K CA -0.130 56.121 56.287 -0.060 0.000 0.950 279 K CB -0.666 31.778 32.500 -0.092 0.000 0.784 279 K HN 0.095 nan 8.250 nan 0.000 0.448 280 L N -0.021 121.173 121.223 -0.049 0.000 2.294 280 L HA 0.076 4.417 4.340 0.001 0.000 0.203 280 L C 1.553 178.403 176.870 -0.034 0.000 1.150 280 L CA 1.390 56.202 54.840 -0.047 0.000 0.847 280 L CB -0.346 41.683 42.059 -0.050 0.000 1.231 280 L HN 0.349 nan 8.230 nan 0.000 0.568 281 G N -0.860 107.920 108.800 -0.033 0.000 2.557 281 G HA2 0.356 4.316 3.960 0.001 0.000 0.213 281 G HA3 0.356 4.316 3.960 0.001 0.000 0.213 281 G C 0.244 175.135 174.900 -0.016 0.000 1.221 281 G CA 0.390 45.476 45.100 -0.023 0.000 0.832 281 G HN 0.914 nan 8.290 nan 0.000 0.556 282 A N -0.273 122.537 122.820 -0.018 0.000 2.242 282 A HA 0.570 4.890 4.320 0.001 0.000 0.304 282 A C -0.739 176.839 177.584 -0.011 0.000 1.100 282 A CA -0.206 51.824 52.037 -0.011 0.000 0.860 282 A CB 0.660 19.654 19.000 -0.010 0.000 1.168 282 A HN 0.341 nan 8.150 nan 0.000 0.503 283 D N -1.155 119.241 120.400 -0.006 0.000 2.225 283 D HA 0.533 5.174 4.640 0.001 0.000 0.249 283 D C -0.245 176.055 176.300 -0.001 0.000 1.052 283 D CA 0.100 54.097 54.000 -0.005 0.000 0.909 283 D CB 0.615 41.415 40.800 -0.000 0.000 1.186 283 D HN 0.649 nan 8.370 nan 0.000 0.431 284 Q N 0.780 120.582 119.800 0.002 0.000 2.874 284 Q HA 0.274 4.615 4.340 0.001 0.000 0.303 284 Q C -1.525 174.488 176.000 0.020 0.000 0.876 284 Q CA -1.164 54.645 55.803 0.009 0.000 0.765 284 Q CB 0.421 29.162 28.738 0.004 0.000 1.478 284 Q HN 0.164 nan 8.270 nan 0.000 0.434 285 Q N 1.879 121.693 119.800 0.024 0.000 2.296 285 Q HA 0.349 4.689 4.340 0.001 0.000 0.263 285 Q C -2.133 173.902 176.000 0.058 0.000 1.026 285 Q CA -1.330 54.496 55.803 0.038 0.000 0.912 285 Q CB 0.681 29.428 28.738 0.015 0.000 1.198 285 Q HN 0.413 nan 8.270 nan 0.000 0.407 286 P HA 0.340 nan 4.420 nan 0.000 0.282 286 P C -1.340 176.075 177.300 0.192 0.000 1.259 286 P CA -0.594 62.609 63.100 0.172 0.000 0.826 286 P CB 1.202 33.036 31.700 0.223 0.000 1.064 287 A N 2.673 125.621 122.820 0.214 0.000 2.303 287 A HA 0.782 5.103 4.320 0.001 0.000 0.320 287 A C -0.684 177.155 177.584 0.425 0.000 1.192 287 A CA -0.436 51.710 52.037 0.183 0.000 0.821 287 A CB -0.109 19.060 19.000 0.281 0.000 1.188 287 A HN 0.564 nan 8.150 nan 0.000 0.492 288 F N -0.152 119.944 119.950 0.245 0.000 2.741 288 F HA 0.727 5.255 4.527 0.001 0.000 0.313 288 F C -1.250 174.701 175.800 0.251 0.000 1.153 288 F CA -1.336 56.863 58.000 0.332 0.000 0.931 288 F CB 1.458 40.574 39.000 0.193 0.000 1.335 288 F HN 0.202 nan 8.300 nan 0.000 0.460 289 V N 3.035 123.389 119.914 0.733 0.000 2.658 289 V HA 0.320 4.441 4.120 0.001 0.000 0.259 289 V C -0.761 175.741 176.094 0.680 0.000 0.933 289 V CA -0.323 62.372 62.300 0.659 0.000 0.871 289 V CB 0.924 33.183 31.823 0.726 0.000 1.062 289 V HN 0.719 nan 8.190 nan 0.000 0.479 290 L N 3.069 124.596 121.223 0.506 0.000 2.343 290 L HA 0.645 4.986 4.340 0.001 0.000 0.275 290 L C -1.027 175.932 176.870 0.149 0.000 1.056 290 L CA -0.738 54.301 54.840 0.332 0.000 0.804 290 L CB 1.572 43.730 42.059 0.165 0.000 1.203 290 L HN 0.396 nan 8.230 nan 0.000 0.440 291 Y N 2.789 123.255 120.300 0.277 0.000 2.326 291 Y HA 0.449 5.000 4.550 0.001 0.000 0.331 291 Y C -0.442 175.588 175.900 0.217 0.000 0.962 291 Y CA -0.742 57.526 58.100 0.280 0.000 1.167 291 Y CB 1.711 40.277 38.460 0.176 0.000 1.148 291 Y HN 0.294 nan 8.280 nan 0.000 0.463 292 L N 4.432 125.854 121.223 0.333 0.000 2.265 292 L HA 0.550 4.891 4.340 0.001 0.000 0.289 292 L C -0.592 176.430 176.870 0.254 0.000 1.033 292 L CA -0.291 54.715 54.840 0.277 0.000 0.814 292 L CB 0.675 42.877 42.059 0.238 0.000 1.203 292 L HN 0.468 nan 8.230 nan 0.000 0.423 293 E N 6.196 126.523 120.200 0.211 0.000 2.191 293 E HA 0.506 4.856 4.350 0.001 0.000 0.278 293 E C -1.058 175.608 176.600 0.111 0.000 0.972 293 E CA -0.286 56.211 56.400 0.162 0.000 0.804 293 E CB 2.660 32.440 29.700 0.134 0.000 1.110 293 E HN 0.719 nan 8.360 nan 0.000 0.394 294 I N 0.953 121.591 120.570 0.112 0.000 3.004 294 I HA 0.156 4.327 4.170 0.001 0.000 0.305 294 I C -1.244 174.931 176.117 0.095 0.000 1.312 294 I CA -0.856 60.493 61.300 0.082 0.000 0.992 294 I CB 2.513 40.586 38.000 0.121 0.000 1.282 294 I HN 0.307 nan 8.210 nan 0.000 0.449 295 D N 7.261 127.709 120.400 0.080 0.000 2.450 295 D HA 0.129 4.770 4.640 0.001 0.000 0.247 295 D C -1.556 174.829 176.300 0.142 0.000 1.162 295 D CA -1.187 52.877 54.000 0.106 0.000 0.879 295 D CB 1.133 41.984 40.800 0.085 0.000 1.163 295 D HN 0.246 nan 8.370 nan 0.000 0.472 296 P HA -0.162 nan 4.420 nan 0.000 0.229 296 P C 0.148 177.449 177.300 0.002 0.000 1.150 296 P CA 1.104 64.239 63.100 0.058 0.000 0.765 296 P CB 0.076 31.782 31.700 0.009 0.000 0.783 297 H N -1.173 117.913 119.070 0.026 0.000 2.563 297 H HA 0.128 4.685 4.556 0.001 0.000 0.264 297 H C 1.899 177.269 175.328 0.070 0.000 0.957 297 H CA 0.666 56.734 56.048 0.033 0.000 1.173 297 H CB 0.115 29.892 29.762 0.026 0.000 1.420 297 H HN 0.042 nan 8.280 nan 0.000 0.551 298 Q N 0.044 119.958 119.800 0.189 0.000 2.356 298 Q HA 0.170 4.511 4.340 0.001 0.000 0.205 298 Q C -0.138 175.993 176.000 0.218 0.000 0.901 298 Q CA 0.102 56.025 55.803 0.200 0.000 0.938 298 Q CB 1.202 30.039 28.738 0.165 0.000 1.081 298 Q HN 0.211 nan 8.270 nan 0.000 0.517 299 V N 1.242 121.226 119.914 0.116 0.000 2.709 299 V HA 0.371 4.492 4.120 0.001 0.000 0.308 299 V C -1.787 174.255 176.094 -0.086 0.000 1.062 299 V CA -0.887 61.401 62.300 -0.019 0.000 0.901 299 V CB 2.297 34.102 31.823 -0.031 0.000 1.003 299 V HN -0.033 nan 8.190 nan 0.000 0.425 300 D N 4.409 124.725 120.400 -0.139 0.000 2.349 300 D HA 0.396 5.036 4.640 0.001 0.000 0.232 300 D C 0.235 176.462 176.300 -0.121 0.000 1.071 300 D CA -0.176 53.749 54.000 -0.126 0.000 0.832 300 D CB 1.951 42.689 40.800 -0.103 0.000 1.086 300 D HN 0.287 nan 8.370 nan 0.000 0.504 301 V N 3.974 123.825 119.914 -0.105 0.000 3.483 301 V HA 0.174 4.295 4.120 0.001 0.000 0.301 301 V C 1.047 177.209 176.094 0.113 0.000 1.389 301 V CA -0.201 62.094 62.300 -0.008 0.000 1.101 301 V CB -0.947 30.892 31.823 0.027 0.000 0.971 301 V HN 0.662 nan 8.190 nan 0.000 0.434 302 N N 0.682 119.402 118.700 0.034 0.000 3.301 302 N HA 0.248 4.989 4.740 0.001 0.000 0.289 302 N C 0.323 175.881 175.510 0.079 0.000 1.343 302 N CA -0.079 53.047 53.050 0.127 0.000 1.136 302 N CB 0.952 39.457 38.487 0.030 0.000 1.402 302 N HN 0.187 nan 8.380 nan 0.000 0.516 303 V N 0.123 120.096 119.914 0.097 0.000 3.431 303 V HA 0.154 4.275 4.120 0.001 0.000 0.255 303 V C -0.332 175.832 176.094 0.117 0.000 1.403 303 V CA 0.153 62.498 62.300 0.075 0.000 1.101 303 V CB 0.228 32.082 31.823 0.052 0.000 0.891 303 V HN 0.480 nan 8.190 nan 0.000 0.446 304 H N 1.087 120.165 119.070 0.014 0.000 2.771 304 H HA 0.421 4.977 4.556 0.001 0.000 0.361 304 H C -2.096 173.192 175.328 -0.068 0.000 1.108 304 H CA -1.495 54.536 56.048 -0.028 0.000 1.201 304 H CB 2.930 32.675 29.762 -0.028 0.000 1.681 304 H HN -0.169 nan 8.280 nan 0.000 0.534 305 P HA -0.095 nan 4.420 nan 0.000 0.221 305 P C 0.374 177.513 177.300 -0.269 0.000 1.145 305 P CA 1.342 64.251 63.100 -0.319 0.000 0.795 305 P CB 0.303 31.802 31.700 -0.335 0.000 0.775 306 A N -0.768 121.913 122.820 -0.231 0.000 2.465 306 A HA 0.286 4.607 4.320 0.001 0.000 0.255 306 A C 0.535 178.058 177.584 -0.103 0.000 1.274 306 A CA -0.221 51.681 52.037 -0.225 0.000 0.920 306 A CB -0.390 18.276 19.000 -0.556 0.000 1.033 306 A HN -0.058 nan 8.150 nan 0.000 0.516 307 K N -0.354 120.077 120.400 0.052 0.000 3.071 307 K HA -0.231 4.090 4.320 0.001 0.000 0.265 307 K C 0.197 176.895 176.600 0.164 0.000 1.060 307 K CA 1.327 57.690 56.287 0.126 0.000 0.767 307 K CB -2.817 29.753 32.500 0.116 0.000 1.241 307 K HN 0.845 nan 8.250 nan 0.000 0.486 308 H N -0.654 118.421 119.070 0.008 0.000 2.548 308 H HA 0.106 4.663 4.556 0.001 0.000 0.268 308 H C 0.190 175.424 175.328 -0.157 0.000 0.975 308 H CA 0.248 56.188 56.048 -0.180 0.000 1.195 308 H CB 0.480 29.934 29.762 -0.513 0.000 1.397 308 H HN 0.386 nan 8.280 nan 0.000 0.572 309 E N 0.258 120.476 120.200 0.031 0.000 2.416 309 E HA 0.459 4.810 4.350 0.001 0.000 0.273 309 E C -1.182 175.412 176.600 -0.010 0.000 0.935 309 E CA -0.937 55.464 56.400 0.001 0.000 0.784 309 E CB 3.274 32.971 29.700 -0.005 0.000 1.301 309 E HN -0.009 nan 8.360 nan 0.000 0.454 310 V N -1.895 117.971 119.914 -0.079 0.000 3.206 310 V HA 0.727 4.847 4.120 0.001 0.000 0.305 310 V C -1.206 174.737 176.094 -0.252 0.000 1.257 310 V CA -1.162 61.022 62.300 -0.194 0.000 1.057 310 V CB 2.126 33.741 31.823 -0.346 0.000 1.075 310 V HN 0.629 nan 8.190 nan 0.000 0.443 311 R N 0.621 120.924 120.500 -0.329 0.000 2.515 311 R HA 0.630 4.970 4.340 0.001 0.000 0.291 311 R C -1.952 174.173 176.300 -0.291 0.000 1.046 311 R CA -0.288 55.675 56.100 -0.228 0.000 0.914 311 R CB 2.116 32.356 30.300 -0.100 0.000 1.191 311 R HN 0.662 nan 8.270 nan 0.000 0.435 312 F N 2.551 122.535 119.950 0.057 0.000 2.404 312 F HA 0.166 4.694 4.527 0.001 0.000 0.345 312 F C 1.935 177.804 175.800 0.115 0.000 1.110 312 F CA -0.354 57.695 58.000 0.081 0.000 1.130 312 F CB 0.629 39.677 39.000 0.081 0.000 1.129 312 F HN 0.583 nan 8.300 nan 0.000 0.500 313 H N 2.328 121.506 119.070 0.180 0.000 2.256 313 H HA -0.070 4.487 4.556 0.001 0.000 0.299 313 H C 0.256 175.649 175.328 0.108 0.000 1.071 313 H CA 1.701 57.814 56.048 0.107 0.000 1.280 313 H CB 0.220 30.031 29.762 0.082 0.000 1.370 313 H HN 0.561 nan 8.280 nan 0.000 0.490 314 Q N 1.216 121.179 119.800 0.271 0.000 2.678 314 Q HA 0.084 4.425 4.340 0.001 0.000 0.222 314 Q C 1.187 177.271 176.000 0.140 0.000 1.281 314 Q CA -0.172 55.706 55.803 0.125 0.000 0.994 314 Q CB 0.937 29.674 28.738 -0.002 0.000 1.452 314 Q HN 0.256 nan 8.270 nan 0.000 0.570 315 S N 3.033 118.834 115.700 0.168 0.000 2.343 315 S HA -0.181 4.289 4.470 0.001 0.000 0.219 315 S C 1.683 176.331 174.600 0.079 0.000 1.033 315 S CA 1.310 59.603 58.200 0.155 0.000 1.014 315 S CB 0.210 63.493 63.200 0.139 0.000 0.915 315 S HN 0.609 nan 8.310 nan 0.000 0.435 316 R N 0.112 120.637 120.500 0.041 0.000 2.103 316 R HA -0.119 4.222 4.340 0.001 0.000 0.242 316 R C 2.337 178.661 176.300 0.041 0.000 1.142 316 R CA 1.601 57.704 56.100 0.005 0.000 0.960 316 R CB -0.757 29.528 30.300 -0.025 0.000 0.858 316 R HN 0.367 nan 8.270 nan 0.000 0.439 317 L N 0.711 121.950 121.223 0.026 0.000 1.970 317 L HA -0.204 4.137 4.340 0.001 0.000 0.212 317 L C 2.255 179.153 176.870 0.046 0.000 1.071 317 L CA 1.642 56.494 54.840 0.020 0.000 0.751 317 L CB -0.572 41.469 42.059 -0.030 0.000 0.889 317 L HN -0.069 nan 8.230 nan 0.000 0.432 318 V N -0.116 119.779 119.914 -0.032 0.000 2.278 318 V HA -0.408 3.713 4.120 0.001 0.000 0.251 318 V C 2.661 178.767 176.094 0.021 0.000 1.062 318 V CA 2.232 64.459 62.300 -0.121 0.000 1.038 318 V CB -1.091 30.435 31.823 -0.496 0.000 0.646 318 V HN 0.704 nan 8.190 nan 0.000 0.447 319 H N 0.006 119.045 119.070 -0.052 0.000 2.319 319 H HA -0.207 4.350 4.556 0.001 0.000 0.299 319 H C 2.295 177.661 175.328 0.063 0.000 1.092 319 H CA 2.194 58.246 56.048 0.007 0.000 1.302 319 H CB -0.387 29.383 29.762 0.014 0.000 1.373 319 H HN 0.548 nan 8.280 nan 0.000 0.497 320 D N -0.580 120.025 120.400 0.342 0.000 2.178 320 D HA -0.164 4.477 4.640 0.001 0.000 0.202 320 D C 2.130 178.564 176.300 0.223 0.000 0.974 320 D CA 0.580 54.749 54.000 0.280 0.000 0.841 320 D CB -0.295 40.616 40.800 0.185 0.000 0.953 320 D HN 0.314 nan 8.370 nan 0.000 0.478 321 F N 1.592 121.579 119.950 0.061 0.000 2.075 321 F HA -0.123 4.405 4.527 0.001 0.000 0.297 321 F C 2.274 178.059 175.800 -0.024 0.000 1.113 321 F CA 1.291 59.342 58.000 0.085 0.000 1.218 321 F CB -0.422 38.610 39.000 0.054 0.000 0.984 321 F HN -0.114 nan 8.300 nan 0.000 0.472 322 I N -0.941 119.606 120.570 -0.037 0.000 2.226 322 I HA -0.316 3.855 4.170 0.001 0.000 0.245 322 I C 2.266 178.168 176.117 -0.359 0.000 1.100 322 I CA 1.510 62.669 61.300 -0.235 0.000 1.374 322 I CB -0.721 37.197 38.000 -0.137 0.000 1.057 322 I HN 0.255 nan 8.210 nan 0.000 0.413 323 Y N 2.062 122.137 120.300 -0.375 0.000 2.097 323 Y HA -0.345 4.206 4.550 0.001 0.000 0.282 323 Y C 2.728 178.378 175.900 -0.416 0.000 1.152 323 Y CA 1.767 59.654 58.100 -0.354 0.000 1.136 323 Y CB -0.277 38.046 38.460 -0.229 0.000 0.975 323 Y HN 0.150 nan 8.280 nan 0.000 0.498 324 Q N 0.143 119.682 119.800 -0.435 0.000 2.002 324 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 324 Q C 2.637 177.843 176.000 -1.323 0.000 0.988 324 Q CA 1.529 56.906 55.803 -0.711 0.000 0.843 324 Q CB -1.590 26.903 28.738 -0.408 0.000 0.908 324 Q HN 0.638 nan 8.270 nan 0.000 0.420 325 G N 0.947 108.664 108.800 -1.805 0.000 2.574 325 G HA2 -0.292 3.669 3.960 0.001 0.000 0.220 325 G HA3 -0.292 3.669 3.960 0.001 0.000 0.220 325 G C 1.665 176.015 174.900 -0.916 0.000 1.173 325 G CA 1.754 45.757 45.100 -1.829 0.000 0.772 325 G HN 0.292 nan 8.290 nan 0.000 0.585 326 V N 0.605 120.111 119.914 -0.680 0.000 2.270 326 V HA -0.101 4.020 4.120 0.001 0.000 0.245 326 V C 2.673 178.479 176.094 -0.479 0.000 1.043 326 V CA 1.611 63.633 62.300 -0.464 0.000 1.014 326 V CB -0.565 31.019 31.823 -0.398 0.000 0.645 326 V HN 0.338 nan 8.190 nan 0.000 0.447 327 L N 0.155 120.995 121.223 -0.639 0.000 2.187 327 L HA -0.145 4.196 4.340 0.001 0.000 0.213 327 L C 2.555 179.166 176.870 -0.432 0.000 1.100 327 L CA 2.232 56.727 54.840 -0.575 0.000 0.765 327 L CB -0.704 40.867 42.059 -0.813 0.000 0.904 327 L HN 0.344 nan 8.230 nan 0.000 0.437 328 S N -1.767 113.615 115.700 -0.530 0.000 2.368 328 S HA -0.115 4.356 4.470 0.001 0.000 0.224 328 S C 1.902 176.385 174.600 -0.196 0.000 1.029 328 S CA 1.365 59.346 58.200 -0.364 0.000 0.988 328 S CB -0.236 62.645 63.200 -0.533 0.000 0.838 328 S HN 0.302 nan 8.310 nan 0.000 0.462 329 V N 2.066 121.853 119.914 -0.211 0.000 2.453 329 V HA 0.011 4.132 4.120 0.001 0.000 0.247 329 V C 2.028 178.063 176.094 -0.098 0.000 1.048 329 V CA 1.226 63.458 62.300 -0.114 0.000 1.049 329 V CB -0.612 31.151 31.823 -0.100 0.000 0.672 329 V HN 0.486 nan 8.190 nan 0.000 0.457 330 L N -0.293 120.848 121.223 -0.137 0.000 2.700 330 L HA -0.020 4.320 4.340 0.001 0.000 0.240 330 L C 0.847 177.665 176.870 -0.086 0.000 1.162 330 L CA 0.845 55.621 54.840 -0.106 0.000 0.874 330 L CB -0.538 41.439 42.059 -0.136 0.000 1.001 330 L HN 0.496 nan 8.230 nan 0.000 0.447 331 Q N 0.000 119.750 119.800 -0.083 0.000 2.315 331 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 331 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 331 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481