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 2jj1_1_C DATA FIRST_RESID 16 DATA SEQUENCE ILGADTSVDL EETGRVLSIG DGIARVHGLR NVQAEEMVEF SSGLKGMSLN DATA SEQUENCE LEPDNVGVVV FGNDKLIKEG DIVKRTGAIV DVPVGEELLG RVVDALGNAI DATA SEQUENCE DGKGPIGSKA RRRVGLKAPG IIPRISVREP MQTGIKAVDS LVPIGRGQRE DATA SEQUENCE LIIGDRQTGK TSIAIDTIIN QKRFNDGTDE KKKLYCIYVA IGQKRSTVAQ DATA SEQUENCE LVKRLTDADA MKYTIVVSAT ASDAAPLQYL APYSGCSMGE YFRDNGKHAL DATA SEQUENCE IIYDDLSKQA VAYRQMSLLL RRPPGREAYP GDVFYLHSRL LERAAKMNDA DATA SEQUENCE FGGGSLTALP VIETQAGDVS AYIPTNVISI TDGQIFLETE LFYKGIRPAI DATA SEQUENCE NVGLSVSRVG SAAQTRAMKQ VAGTMKLELA QYREVAAFAQ FGSDLDAATQ DATA SEQUENCE QLLSRGVRLT ELLKQGQYSP MAIEEQVAVI YAGVRGYLDK LEPSKITKFE DATA SEQUENCE NAFLSHVISQ HQALLSKIRT DGKISEESDA KLKEIVTNFL AGFEA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 L N 3.626 124.851 121.223 0.002 0.000 2.312 17 L HA 0.746 5.084 4.340 -0.004 0.000 0.281 17 L C 0.564 177.435 176.870 0.002 0.000 1.070 17 L CA 0.237 55.078 54.840 0.002 0.000 0.805 17 L CB 1.426 43.487 42.059 0.002 0.000 1.174 17 L HN 0.690 nan 8.230 nan 0.000 0.434 18 G N 4.521 113.322 108.800 0.002 0.000 2.356 18 G HA2 0.449 4.407 3.960 -0.004 0.000 0.273 18 G HA3 0.449 4.407 3.960 -0.004 0.000 0.273 18 G C 0.041 174.943 174.900 0.003 0.000 1.213 18 G CA 0.039 45.141 45.100 0.002 0.000 0.955 18 G HN 1.071 nan 8.290 nan 0.000 0.454 19 A N 3.106 125.928 122.820 0.003 0.000 2.520 19 A HA 0.249 4.567 4.320 -0.004 0.000 0.235 19 A C 0.680 178.267 177.584 0.004 0.000 1.065 19 A CA -0.166 51.873 52.037 0.004 0.000 0.764 19 A CB 0.335 19.338 19.000 0.004 0.000 1.002 19 A HN 0.668 nan 8.150 nan 0.000 0.502 20 D N 1.592 121.995 120.400 0.005 0.000 2.338 20 D HA 0.168 4.806 4.640 -0.004 0.000 0.255 20 D C 1.254 177.557 176.300 0.006 0.000 1.237 20 D CA 0.824 54.827 54.000 0.005 0.000 0.883 20 D CB 0.508 41.312 40.800 0.006 0.000 1.087 20 D HN 0.529 nan 8.370 nan 0.000 0.485 21 T N -0.628 113.928 114.554 0.005 0.000 3.134 21 T HA 0.003 4.351 4.350 -0.004 0.000 0.260 21 T C 1.540 176.242 174.700 0.004 0.000 1.027 21 T CA 0.173 62.275 62.100 0.004 0.000 0.913 21 T CB -0.215 68.655 68.868 0.003 0.000 1.046 21 T HN 0.209 nan 8.240 nan 0.000 0.553 22 S N 0.362 116.064 115.700 0.004 0.000 2.547 22 S HA 0.056 4.524 4.470 -0.004 0.000 0.235 22 S C 1.247 175.849 174.600 0.003 0.000 0.980 22 S CA 0.122 58.324 58.200 0.003 0.000 0.941 22 S CB -0.325 62.877 63.200 0.004 0.000 0.763 22 S HN 0.344 nan 8.310 nan 0.000 0.532 23 V N 2.457 122.374 119.914 0.006 0.000 3.166 23 V HA 0.150 4.267 4.120 -0.004 0.000 0.332 23 V C -0.110 175.990 176.094 0.010 0.000 1.434 23 V CA -0.233 62.071 62.300 0.008 0.000 1.121 23 V CB -0.463 31.367 31.823 0.013 0.000 1.062 23 V HN 0.691 nan 8.190 nan 0.000 0.489 24 D N -0.221 120.182 120.400 0.006 0.000 2.515 24 D HA -0.107 4.531 4.640 -0.004 0.000 0.232 24 D C 0.966 177.267 176.300 0.001 0.000 1.157 24 D CA 0.349 54.352 54.000 0.005 0.000 0.871 24 D CB 0.708 41.509 40.800 0.000 0.000 1.200 24 D HN 0.223 nan 8.370 nan 0.000 0.466 25 L N 0.747 121.972 121.223 0.002 0.000 2.675 25 L HA 0.022 4.360 4.340 -0.004 0.000 0.239 25 L C 1.628 178.473 176.870 -0.042 0.000 1.151 25 L CA 0.440 55.273 54.840 -0.012 0.000 0.905 25 L CB -0.556 41.500 42.059 -0.004 0.000 1.057 25 L HN 0.563 nan 8.230 nan 0.000 0.435 26 E N -0.342 119.840 120.200 -0.031 0.000 2.162 26 E HA -0.048 4.300 4.350 -0.004 0.000 0.193 26 E C 1.267 177.846 176.600 -0.035 0.000 0.953 26 E CA 0.408 56.787 56.400 -0.035 0.000 0.849 26 E CB 0.395 30.080 29.700 -0.026 0.000 0.810 26 E HN 0.323 nan 8.360 nan 0.000 0.470 27 E N 0.486 120.669 120.200 -0.028 0.000 2.481 27 E HA 0.051 4.398 4.350 -0.004 0.000 0.198 27 E C 0.654 177.233 176.600 -0.034 0.000 1.027 27 E CA 0.414 56.797 56.400 -0.029 0.000 0.900 27 E CB 1.115 30.802 29.700 -0.020 0.000 0.993 27 E HN 0.232 nan 8.360 nan 0.000 0.482 28 T N -2.897 111.637 114.554 -0.033 0.000 2.778 28 T HA 0.773 5.121 4.350 -0.004 0.000 0.293 28 T C 0.158 174.838 174.700 -0.034 0.000 1.144 28 T CA -0.437 61.640 62.100 -0.038 0.000 1.010 28 T CB 2.383 71.237 68.868 -0.022 0.000 1.325 28 T HN 0.001 nan 8.240 nan 0.000 0.515 29 G N -0.383 108.401 108.800 -0.027 0.000 2.663 29 G HA2 0.689 4.647 3.960 -0.004 0.000 0.299 29 G HA3 0.689 4.647 3.960 -0.004 0.000 0.299 29 G C -1.896 173.028 174.900 0.040 0.000 1.372 29 G CA -1.114 43.988 45.100 0.003 0.000 0.781 29 G HN 0.792 nan 8.290 nan 0.000 0.491 30 R N -0.532 120.027 120.500 0.097 0.000 2.574 30 R HA 0.484 4.822 4.340 -0.004 0.000 0.288 30 R C -0.832 175.533 176.300 0.109 0.000 1.004 30 R CA -0.744 55.413 56.100 0.096 0.000 0.895 30 R CB 2.659 33.010 30.300 0.085 0.000 1.191 30 R HN 0.339 nan 8.270 nan 0.000 0.444 31 V N 5.707 125.687 119.914 0.110 0.000 2.452 31 V HA -0.084 4.033 4.120 -0.004 0.000 0.286 31 V C 1.532 177.672 176.094 0.077 0.000 0.995 31 V CA 0.720 63.092 62.300 0.119 0.000 1.116 31 V CB 0.001 31.915 31.823 0.152 0.000 0.954 31 V HN 0.743 nan 8.190 nan 0.000 0.473 32 L N 4.107 125.374 121.223 0.073 0.000 2.095 32 L HA 0.066 4.404 4.340 -0.004 0.000 0.204 32 L C 1.004 177.892 176.870 0.030 0.000 1.080 32 L CA 1.089 55.954 54.840 0.043 0.000 0.759 32 L CB -0.081 42.008 42.059 0.049 0.000 0.914 32 L HN 0.837 nan 8.230 nan 0.000 0.439 33 S N -1.140 114.581 115.700 0.036 0.000 2.537 33 S HA 0.620 5.088 4.470 -0.004 0.000 0.270 33 S C -1.052 173.558 174.600 0.016 0.000 1.142 33 S CA -0.792 57.419 58.200 0.019 0.000 0.870 33 S CB 2.572 65.778 63.200 0.011 0.000 1.112 33 S HN 0.008 nan 8.310 nan 0.000 0.466 34 I N 1.106 121.674 120.570 -0.005 0.000 2.499 34 I HA 0.846 5.014 4.170 -0.004 0.000 0.288 34 I C -0.323 175.773 176.117 -0.035 0.000 1.048 34 I CA 0.098 61.382 61.300 -0.027 0.000 1.062 34 I CB 1.487 39.451 38.000 -0.059 0.000 1.238 34 I HN 1.156 nan 8.210 nan 0.000 0.426 35 G N 4.566 113.344 108.800 -0.038 0.000 2.753 35 G HA2 0.393 4.351 3.960 -0.004 0.000 0.297 35 G HA3 0.393 4.351 3.960 -0.004 0.000 0.297 35 G C -1.022 173.853 174.900 -0.041 0.000 1.430 35 G CA -0.592 44.487 45.100 -0.036 0.000 1.040 35 G HN 0.658 nan 8.290 nan 0.000 0.530 36 D N 0.443 120.819 120.400 -0.039 0.000 2.702 36 D HA -0.241 4.397 4.640 -0.004 0.000 0.233 36 D C 1.615 177.888 176.300 -0.044 0.000 1.164 36 D CA 2.356 56.334 54.000 -0.037 0.000 0.638 36 D CB -1.001 39.781 40.800 -0.031 0.000 1.041 36 D HN 2.013 nan 8.370 nan 0.000 0.422 37 G N -0.941 107.823 108.800 -0.060 0.000 2.179 37 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.260 37 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.260 37 G C 0.259 175.114 174.900 -0.076 0.000 0.977 37 G CA 0.247 45.303 45.100 -0.073 0.000 0.641 37 G HN 0.482 nan 8.290 nan 0.000 0.533 38 I N 1.571 122.106 120.570 -0.059 0.000 2.307 38 I HA 0.632 4.800 4.170 -0.004 0.000 0.289 38 I C 0.645 176.750 176.117 -0.021 0.000 1.021 38 I CA -0.780 60.495 61.300 -0.041 0.000 1.224 38 I CB 0.801 38.779 38.000 -0.037 0.000 1.376 38 I HN 0.322 nan 8.210 nan 0.000 0.470 39 A N 8.106 130.938 122.820 0.020 0.000 2.260 39 A HA 0.621 4.939 4.320 -0.004 0.000 0.314 39 A C 0.136 177.772 177.584 0.088 0.000 1.257 39 A CA -0.750 51.334 52.037 0.078 0.000 0.871 39 A CB 0.690 19.812 19.000 0.203 0.000 1.166 39 A HN 0.575 nan 8.150 nan 0.000 0.522 40 R N 1.689 122.227 120.500 0.063 0.000 2.308 40 R HA 0.474 4.812 4.340 -0.004 0.000 0.305 40 R C -1.078 175.267 176.300 0.076 0.000 1.053 40 R CA -0.299 55.833 56.100 0.054 0.000 0.957 40 R CB 1.320 31.642 30.300 0.037 0.000 1.022 40 R HN 0.427 nan 8.270 nan 0.000 0.461 41 V N 3.270 123.222 119.914 0.063 0.000 2.483 41 V HA 0.124 4.241 4.120 -0.004 0.000 0.297 41 V C -0.068 176.067 176.094 0.068 0.000 1.027 41 V CA -1.004 61.337 62.300 0.069 0.000 0.855 41 V CB 1.357 33.197 31.823 0.028 0.000 0.995 41 V HN 0.746 nan 8.190 nan 0.000 0.424 42 H N 3.639 122.712 119.070 0.006 0.000 2.815 42 H HA 0.546 5.100 4.556 -0.004 0.000 0.350 42 H C 0.775 176.099 175.328 -0.007 0.000 1.080 42 H CA 1.913 57.961 56.048 0.000 0.000 1.433 42 H CB 0.866 30.630 29.762 0.004 0.000 1.432 42 H HN 1.148 nan 8.280 nan 0.000 0.592 43 G N 2.847 111.319 108.800 -0.547 0.000 2.498 43 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.245 43 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.245 43 G C 0.097 174.896 174.900 -0.168 0.000 1.204 43 G CA -0.312 44.579 45.100 -0.350 0.000 0.933 43 G HN 1.290 nan 8.290 nan 0.000 0.574 44 L N -0.593 120.567 121.223 -0.106 0.000 3.717 44 L HA -0.218 4.120 4.340 -0.004 0.000 0.414 44 L C 2.279 179.104 176.870 -0.076 0.000 1.228 44 L CA 0.824 55.616 54.840 -0.080 0.000 0.918 44 L CB -0.703 41.309 42.059 -0.078 0.000 1.865 44 L HN 0.673 nan 8.230 nan 0.000 0.922 45 R N 0.031 120.482 120.500 -0.081 0.000 2.170 45 R HA -0.105 4.233 4.340 -0.004 0.000 0.242 45 R C 1.294 177.566 176.300 -0.047 0.000 1.145 45 R CA 1.511 57.570 56.100 -0.069 0.000 0.984 45 R CB -0.472 29.788 30.300 -0.066 0.000 0.869 45 R HN 0.561 nan 8.270 nan 0.000 0.455 46 N N 0.381 119.056 118.700 -0.041 0.000 2.235 46 N HA 0.032 4.770 4.740 -0.004 0.000 0.209 46 N C -0.078 175.414 175.510 -0.029 0.000 1.122 46 N CA -0.031 53.001 53.050 -0.031 0.000 0.845 46 N CB 0.371 38.843 38.487 -0.025 0.000 1.004 46 N HN -0.004 nan 8.380 nan 0.000 0.499 47 V N -0.530 119.363 119.914 -0.035 0.000 2.999 47 V HA 0.067 4.185 4.120 -0.004 0.000 0.307 47 V C 0.521 176.602 176.094 -0.021 0.000 1.084 47 V CA -0.480 61.801 62.300 -0.031 0.000 1.155 47 V CB 0.427 32.227 31.823 -0.039 0.000 0.975 47 V HN 0.098 nan 8.190 nan 0.000 0.490 48 Q N 1.541 121.333 119.800 -0.014 0.000 2.226 48 Q HA 0.699 5.037 4.340 -0.004 0.000 0.256 48 Q C -0.016 175.983 176.000 -0.002 0.000 0.962 48 Q CA -0.655 55.145 55.803 -0.006 0.000 0.887 48 Q CB 1.792 30.530 28.738 0.000 0.000 1.282 48 Q HN 1.080 nan 8.270 nan 0.000 0.449 49 A N 1.676 124.497 122.820 0.003 0.000 2.520 49 A HA 0.070 4.387 4.320 -0.004 0.000 0.245 49 A C 0.109 177.704 177.584 0.017 0.000 1.072 49 A CA 0.288 52.330 52.037 0.009 0.000 0.761 49 A CB -0.292 18.715 19.000 0.012 0.000 1.004 49 A HN 0.969 nan 8.150 nan 0.000 0.499 50 E N -0.562 119.652 120.200 0.025 0.000 3.628 50 E HA -0.210 4.137 4.350 -0.004 0.000 0.309 50 E C 0.144 176.774 176.600 0.051 0.000 0.839 50 E CA 1.186 57.612 56.400 0.044 0.000 1.123 50 E CB -1.488 28.235 29.700 0.039 0.000 1.568 50 E HN 0.931 nan 8.360 nan 0.000 0.440 51 E N 0.703 120.922 120.200 0.033 0.000 2.373 51 E HA 0.227 4.575 4.350 -0.004 0.000 0.267 51 E C -0.088 176.542 176.600 0.051 0.000 1.032 51 E CA -0.307 56.111 56.400 0.031 0.000 0.889 51 E CB 0.618 30.321 29.700 0.006 0.000 0.984 51 E HN 0.073 nan 8.360 nan 0.000 0.425 52 M N 5.621 125.261 119.600 0.067 0.000 2.185 52 M HA 0.183 4.660 4.480 -0.004 0.000 0.357 52 M C -1.088 175.231 176.300 0.033 0.000 1.260 52 M CA -0.302 55.058 55.300 0.099 0.000 1.124 52 M CB 0.850 33.517 32.600 0.110 0.000 1.600 52 M HN 0.342 nan 8.290 nan 0.000 0.467 53 V N 1.709 121.625 119.914 0.003 0.000 3.103 53 V HA 0.728 4.846 4.120 -0.004 0.000 0.318 53 V C -0.795 175.231 176.094 -0.114 0.000 1.114 53 V CA -0.816 61.422 62.300 -0.104 0.000 1.020 53 V CB 2.034 33.721 31.823 -0.227 0.000 1.085 53 V HN 0.835 nan 8.190 nan 0.000 0.446 54 E N 1.013 121.108 120.200 -0.176 0.000 2.199 54 E HA 0.533 4.881 4.350 -0.004 0.000 0.265 54 E C -1.737 174.748 176.600 -0.192 0.000 0.882 54 E CA -0.387 55.955 56.400 -0.096 0.000 0.759 54 E CB 2.214 31.903 29.700 -0.018 0.000 1.148 54 E HN 0.646 nan 8.360 nan 0.000 0.412 55 F N 1.194 121.164 119.950 0.033 0.000 2.385 55 F HA 0.036 4.560 4.527 -0.005 0.000 0.336 55 F C 1.934 177.748 175.800 0.024 0.000 1.100 55 F CA -0.183 57.832 58.000 0.025 0.000 1.116 55 F CB 1.411 40.425 39.000 0.023 0.000 1.166 55 F HN 0.507 nan 8.300 nan 0.000 0.511 56 S N -0.353 115.472 115.700 0.208 0.000 2.423 56 S HA -0.235 4.233 4.470 -0.004 0.000 0.238 56 S C 1.593 176.260 174.600 0.111 0.000 1.028 56 S CA 1.360 59.633 58.200 0.122 0.000 1.000 56 S CB -0.856 62.401 63.200 0.094 0.000 0.797 56 S HN 0.668 nan 8.310 nan 0.000 0.487 57 S N 0.113 115.894 115.700 0.134 0.000 2.631 57 S HA 0.509 4.976 4.470 -0.004 0.000 0.217 57 S C 1.508 176.161 174.600 0.088 0.000 0.958 57 S CA 0.232 58.483 58.200 0.086 0.000 0.920 57 S CB -0.431 62.799 63.200 0.050 0.000 0.776 57 S HN 1.402 nan 8.310 nan 0.000 0.517 58 G N 0.808 109.677 108.800 0.115 0.000 2.176 58 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.253 58 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.253 58 G C -0.025 174.955 174.900 0.133 0.000 0.979 58 G CA 0.057 45.218 45.100 0.103 0.000 0.641 58 G HN 0.529 nan 8.290 nan 0.000 0.530 59 L N 0.578 121.907 121.223 0.177 0.000 2.416 59 L HA 0.406 4.744 4.340 -0.004 0.000 0.272 59 L C 0.886 177.960 176.870 0.340 0.000 1.161 59 L CA 0.045 55.019 54.840 0.224 0.000 0.845 59 L CB 0.755 42.907 42.059 0.154 0.000 1.119 59 L HN 0.087 nan 8.230 nan 0.000 0.464 60 K N 1.101 121.697 120.400 0.326 0.000 2.118 60 K HA 0.703 5.021 4.320 -0.004 0.000 0.254 60 K C 0.003 176.887 176.600 0.473 0.000 0.961 60 K CA -0.431 56.072 56.287 0.359 0.000 0.876 60 K CB 1.907 34.591 32.500 0.306 0.000 1.077 60 K HN 0.735 nan 8.250 nan 0.000 0.440 61 G N 0.725 109.732 108.800 0.344 0.000 2.766 61 G HA2 0.642 4.600 3.960 -0.004 0.000 0.288 61 G HA3 0.642 4.600 3.960 -0.004 0.000 0.288 61 G C -1.742 173.172 174.900 0.024 0.000 1.408 61 G CA -0.697 44.464 45.100 0.101 0.000 0.852 61 G HN 0.488 nan 8.290 nan 0.000 0.487 62 M N 1.124 120.607 119.600 -0.195 0.000 2.263 62 M HA 0.434 4.911 4.480 -0.004 0.000 0.295 62 M C -0.720 175.544 176.300 -0.059 0.000 1.028 62 M CA -0.621 54.655 55.300 -0.041 0.000 0.921 62 M CB 1.977 34.581 32.600 0.008 0.000 1.601 62 M HN 0.443 nan 8.290 nan 0.000 0.440 63 S N 5.892 121.581 115.700 -0.018 0.000 2.430 63 S HA 0.326 4.794 4.470 -0.004 0.000 0.282 63 S C 0.563 175.155 174.600 -0.013 0.000 1.186 63 S CA -0.592 57.593 58.200 -0.025 0.000 1.060 63 S CB 0.477 63.663 63.200 -0.023 0.000 0.966 63 S HN 0.787 nan 8.310 nan 0.000 0.501 64 L N 1.635 122.844 121.223 -0.023 0.000 2.685 64 L HA 0.282 4.620 4.340 -0.004 0.000 0.235 64 L C -0.200 176.666 176.870 -0.007 0.000 1.070 64 L CA 0.215 55.047 54.840 -0.014 0.000 0.888 64 L CB 0.126 42.165 42.059 -0.034 0.000 1.203 64 L HN 0.421 nan 8.230 nan 0.000 0.499 65 N N 1.144 119.837 118.700 -0.013 0.000 2.443 65 N HA 0.429 5.167 4.740 -0.004 0.000 0.269 65 N C -1.051 174.453 175.510 -0.010 0.000 0.985 65 N CA -0.103 52.942 53.050 -0.008 0.000 0.921 65 N CB 1.523 40.005 38.487 -0.010 0.000 1.195 65 N HN -0.003 nan 8.380 nan 0.000 0.492 66 L N 1.781 122.999 121.223 -0.008 0.000 2.277 66 L HA 0.475 4.813 4.340 -0.004 0.000 0.284 66 L C 0.395 177.259 176.870 -0.010 0.000 1.028 66 L CA -0.452 54.381 54.840 -0.012 0.000 0.835 66 L CB 0.676 42.727 42.059 -0.012 0.000 1.215 66 L HN 0.342 nan 8.230 nan 0.000 0.425 67 E N 3.268 123.462 120.200 -0.011 0.000 2.259 67 E HA 0.347 4.694 4.350 -0.004 0.000 0.257 67 E C -1.666 174.927 176.600 -0.012 0.000 0.998 67 E CA -1.724 54.671 56.400 -0.008 0.000 0.866 67 E CB 1.406 31.104 29.700 -0.003 0.000 1.220 67 E HN 0.283 nan 8.360 nan 0.000 0.415 68 P HA -0.149 nan 4.420 nan 0.000 0.219 68 P C 0.286 177.578 177.300 -0.014 0.000 1.146 68 P CA 1.323 64.417 63.100 -0.010 0.000 0.808 68 P CB 0.199 31.897 31.700 -0.003 0.000 0.779 69 D N -2.313 118.084 120.400 -0.004 0.000 2.502 69 D HA 0.027 4.665 4.640 -0.004 0.000 0.232 69 D C 0.111 176.417 176.300 0.011 0.000 1.137 69 D CA -0.050 53.954 54.000 0.007 0.000 0.827 69 D CB -0.637 40.185 40.800 0.037 0.000 1.141 69 D HN 0.301 nan 8.370 nan 0.000 0.517 70 N N -0.893 117.809 118.700 0.003 0.000 2.455 70 N HA 0.505 5.243 4.740 -0.004 0.000 0.278 70 N C -1.686 173.819 175.510 -0.009 0.000 1.291 70 N CA -0.972 52.083 53.050 0.008 0.000 0.780 70 N CB 2.414 40.916 38.487 0.026 0.000 1.520 70 N HN -0.211 nan 8.380 nan 0.000 0.486 71 V N 0.356 120.265 119.914 -0.008 0.000 2.384 71 V HA 0.637 4.755 4.120 -0.004 0.000 0.287 71 V C 0.540 176.632 176.094 -0.002 0.000 1.020 71 V CA -0.766 61.525 62.300 -0.014 0.000 0.850 71 V CB 1.182 32.987 31.823 -0.030 0.000 0.987 71 V HN 0.904 nan 8.190 nan 0.000 0.436 72 G N 4.470 113.266 108.800 -0.006 0.000 2.444 72 G HA2 0.448 4.406 3.960 -0.004 0.000 0.303 72 G HA3 0.448 4.406 3.960 -0.004 0.000 0.303 72 G C -0.507 174.384 174.900 -0.014 0.000 1.032 72 G CA -0.058 45.038 45.100 -0.007 0.000 1.137 72 G HN 0.508 nan 8.290 nan 0.000 0.430 73 V N 3.529 123.447 119.914 0.006 0.000 2.435 73 V HA 0.304 4.422 4.120 -0.004 0.000 0.290 73 V C 0.111 176.200 176.094 -0.008 0.000 1.030 73 V CA -0.721 61.584 62.300 0.008 0.000 0.881 73 V CB 1.859 33.725 31.823 0.071 0.000 0.983 73 V HN 0.417 nan 8.190 nan 0.000 0.445 74 V N 5.749 125.600 119.914 -0.105 0.000 2.427 74 V HA 0.346 4.464 4.120 -0.004 0.000 0.286 74 V C -0.059 175.861 176.094 -0.290 0.000 1.034 74 V CA -0.398 61.783 62.300 -0.197 0.000 0.893 74 V CB 2.065 33.728 31.823 -0.266 0.000 0.982 74 V HN 0.630 nan 8.190 nan 0.000 0.452 75 V N 6.597 126.393 119.914 -0.196 0.000 2.368 75 V HA 0.263 4.381 4.120 -0.004 0.000 0.266 75 V C 0.362 176.388 176.094 -0.114 0.000 1.045 75 V CA -0.092 62.122 62.300 -0.143 0.000 0.899 75 V CB 0.690 32.421 31.823 -0.153 0.000 1.006 75 V HN 0.782 nan 8.190 nan 0.000 0.470 76 F N 4.324 124.336 119.950 0.104 0.000 2.818 76 F HA 0.461 4.987 4.527 -0.002 0.000 0.303 76 F C 1.328 177.166 175.800 0.065 0.000 1.250 76 F CA 0.426 58.481 58.000 0.092 0.000 1.409 76 F CB 0.068 39.131 39.000 0.104 0.000 1.183 76 F HN 0.719 nan 8.300 nan 0.000 0.534 77 G N -0.457 108.442 108.800 0.165 0.000 2.348 77 G HA2 -0.016 3.941 3.960 -0.004 0.000 0.296 77 G HA3 -0.016 3.941 3.960 -0.004 0.000 0.296 77 G C -1.608 173.308 174.900 0.027 0.000 1.258 77 G CA -1.036 44.123 45.100 0.098 0.000 0.868 77 G HN -0.056 nan 8.290 nan 0.000 0.488 78 N N 1.212 119.919 118.700 0.010 0.000 2.468 78 N HA 0.102 4.840 4.740 -0.004 0.000 0.265 78 N C 0.767 176.237 175.510 -0.066 0.000 1.199 78 N CA 0.463 53.502 53.050 -0.018 0.000 0.928 78 N CB 1.391 39.873 38.487 -0.009 0.000 1.059 78 N HN 0.566 nan 8.380 nan 0.000 0.467 79 D N 3.264 123.615 120.400 -0.081 0.000 2.347 79 D HA -0.139 4.499 4.640 -0.004 0.000 0.213 79 D C 1.298 177.525 176.300 -0.121 0.000 0.985 79 D CA 0.745 54.663 54.000 -0.137 0.000 0.879 79 D CB -0.107 40.617 40.800 -0.126 0.000 0.919 79 D HN 0.727 nan 8.370 nan 0.000 0.526 80 K N 0.550 120.905 120.400 -0.076 0.000 2.152 80 K HA -0.134 4.184 4.320 -0.004 0.000 0.206 80 K C 1.766 178.331 176.600 -0.059 0.000 1.048 80 K CA 0.999 57.252 56.287 -0.057 0.000 0.933 80 K CB -0.446 32.034 32.500 -0.034 0.000 0.721 80 K HN 0.124 nan 8.250 nan 0.000 0.447 81 L N 1.424 122.605 121.223 -0.069 0.000 2.240 81 L HA 0.107 4.444 4.340 -0.004 0.000 0.211 81 L C 1.122 177.949 176.870 -0.072 0.000 1.106 81 L CA 0.564 55.371 54.840 -0.055 0.000 0.793 81 L CB -0.210 41.825 42.059 -0.040 0.000 0.927 81 L HN 0.148 nan 8.230 nan 0.000 0.446 82 I N 0.305 120.792 120.570 -0.138 0.000 2.588 82 I HA 0.040 4.208 4.170 -0.004 0.000 0.283 82 I C 0.190 176.258 176.117 -0.080 0.000 1.119 82 I CA 0.411 61.616 61.300 -0.159 0.000 1.419 82 I CB 0.336 38.109 38.000 -0.378 0.000 1.394 82 I HN 0.090 nan 8.210 nan 0.000 0.562 83 K N 4.540 124.923 120.400 -0.028 0.000 2.444 83 K HA 0.317 4.635 4.320 -0.004 0.000 0.252 83 K C -0.704 175.906 176.600 0.017 0.000 0.993 83 K CA -0.979 55.303 56.287 -0.008 0.000 0.847 83 K CB 1.963 34.462 32.500 -0.001 0.000 1.340 83 K HN 0.504 nan 8.250 nan 0.000 0.446 84 E N 0.312 120.519 120.200 0.013 0.000 2.529 84 E HA -0.070 4.278 4.350 -0.004 0.000 0.259 84 E C 0.525 177.141 176.600 0.026 0.000 0.966 84 E CA 1.480 57.892 56.400 0.021 0.000 0.937 84 E CB 0.128 29.833 29.700 0.008 0.000 0.923 84 E HN 0.776 nan 8.360 nan 0.000 0.468 85 G N 3.965 112.787 108.800 0.037 0.000 2.199 85 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.254 85 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.254 85 G C -0.036 174.896 174.900 0.053 0.000 0.982 85 G CA 0.198 45.319 45.100 0.035 0.000 0.632 85 G HN 0.656 nan 8.290 nan 0.000 0.529 86 D N 0.386 120.831 120.400 0.075 0.000 2.400 86 D HA 0.388 5.026 4.640 -0.004 0.000 0.238 86 D C 1.263 177.629 176.300 0.109 0.000 1.157 86 D CA 0.108 54.168 54.000 0.101 0.000 0.889 86 D CB 0.530 41.416 40.800 0.144 0.000 1.199 86 D HN 0.382 nan 8.370 nan 0.000 0.436 87 I N 1.144 121.768 120.570 0.090 0.000 2.474 87 I HA 0.142 4.310 4.170 -0.004 0.000 0.287 87 I C -0.089 176.045 176.117 0.029 0.000 1.048 87 I CA -0.534 60.799 61.300 0.055 0.000 1.383 87 I CB 1.074 39.096 38.000 0.036 0.000 1.412 87 I HN -0.104 nan 8.210 nan 0.000 0.531 88 V N 6.723 126.607 119.914 -0.050 0.000 2.487 88 V HA 0.364 4.482 4.120 -0.004 0.000 0.298 88 V C -0.149 175.855 176.094 -0.150 0.000 1.028 88 V CA -0.857 61.318 62.300 -0.207 0.000 0.860 88 V CB 1.665 33.307 31.823 -0.303 0.000 0.991 88 V HN 0.646 nan 8.190 nan 0.000 0.427 89 K N 4.063 124.369 120.400 -0.156 0.000 2.203 89 K HA 0.640 4.958 4.320 -0.004 0.000 0.251 89 K C -0.470 176.069 176.600 -0.102 0.000 0.944 89 K CA -0.894 55.337 56.287 -0.094 0.000 0.829 89 K CB 2.333 34.800 32.500 -0.055 0.000 1.125 89 K HN 0.543 nan 8.250 nan 0.000 0.430 90 R N 0.626 121.084 120.500 -0.069 0.000 2.490 90 R HA 0.057 4.395 4.340 -0.004 0.000 0.280 90 R C 1.076 177.356 176.300 -0.034 0.000 1.077 90 R CA -0.034 56.034 56.100 -0.054 0.000 1.065 90 R CB 0.549 30.825 30.300 -0.040 0.000 1.003 90 R HN 0.772 nan 8.270 nan 0.000 0.470 91 T N -1.690 112.850 114.554 -0.022 0.000 3.060 91 T HA 0.140 4.488 4.350 -0.004 0.000 0.249 91 T C 1.410 176.108 174.700 -0.004 0.000 1.079 91 T CA 0.303 62.399 62.100 -0.008 0.000 1.013 91 T CB 0.424 69.295 68.868 0.005 0.000 0.975 91 T HN 0.833 nan 8.240 nan 0.000 0.518 92 G N 1.376 110.172 108.800 -0.007 0.000 2.189 92 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.267 92 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.267 92 G C 0.241 175.142 174.900 0.001 0.000 0.975 92 G CA -0.007 45.090 45.100 -0.005 0.000 0.644 92 G HN 1.338 nan 8.290 nan 0.000 0.537 93 A N 0.892 123.716 122.820 0.007 0.000 2.303 93 A HA 0.736 5.053 4.320 -0.004 0.000 0.320 93 A C 0.528 178.124 177.584 0.021 0.000 1.192 93 A CA -0.730 51.313 52.037 0.011 0.000 0.821 93 A CB 0.800 19.807 19.000 0.010 0.000 1.188 93 A HN 0.543 nan 8.150 nan 0.000 0.492 94 I N 2.318 122.899 120.570 0.019 0.000 2.932 94 I HA -0.045 4.122 4.170 -0.004 0.000 0.295 94 I C 0.767 176.902 176.117 0.030 0.000 1.227 94 I CA 0.311 61.627 61.300 0.027 0.000 1.429 94 I CB 0.121 38.132 38.000 0.019 0.000 1.339 94 I HN 0.361 nan 8.210 nan 0.000 0.589 95 V N 6.176 126.118 119.914 0.047 0.000 2.617 95 V HA -0.025 4.092 4.120 -0.004 0.000 0.304 95 V C 0.172 176.270 176.094 0.005 0.000 1.040 95 V CA 0.111 62.435 62.300 0.040 0.000 1.149 95 V CB 0.203 32.074 31.823 0.080 0.000 0.914 95 V HN 0.947 nan 8.190 nan 0.000 0.487 96 D N 3.507 123.901 120.400 -0.011 0.000 2.531 96 D HA 0.735 5.373 4.640 -0.004 0.000 0.244 96 D C -0.718 175.560 176.300 -0.037 0.000 1.090 96 D CA -0.688 53.301 54.000 -0.017 0.000 0.989 96 D CB 2.124 42.918 40.800 -0.009 0.000 1.433 96 D HN 0.467 nan 8.370 nan 0.000 0.492 97 V N -4.398 115.497 119.914 -0.032 0.000 3.007 97 V HA 0.736 4.854 4.120 -0.004 0.000 0.311 97 V C -2.763 173.305 176.094 -0.043 0.000 1.120 97 V CA -2.287 59.988 62.300 -0.042 0.000 0.980 97 V CB 1.677 33.478 31.823 -0.037 0.000 1.033 97 V HN 0.624 nan 8.190 nan 0.000 0.429 98 P HA 0.322 nan 4.420 nan 0.000 0.269 98 P C -0.769 176.475 177.300 -0.095 0.000 1.215 98 P CA 0.150 63.208 63.100 -0.070 0.000 0.780 98 P CB 1.476 33.136 31.700 -0.067 0.000 0.898 99 V N 1.062 120.885 119.914 -0.151 0.000 3.087 99 V HA 0.814 4.932 4.120 -0.004 0.000 0.306 99 V C 0.251 176.047 176.094 -0.495 0.000 1.187 99 V CA 0.386 62.540 62.300 -0.244 0.000 0.999 99 V CB 2.085 33.822 31.823 -0.144 0.000 1.049 99 V HN 1.092 nan 8.190 nan 0.000 0.431 100 G N 2.829 111.106 108.800 -0.872 0.000 2.359 100 G HA2 0.039 3.997 3.960 -0.004 0.000 0.303 100 G HA3 0.039 3.997 3.960 -0.004 0.000 0.303 100 G C -0.113 174.271 174.900 -0.860 0.000 1.293 100 G CA 0.015 44.286 45.100 -1.381 0.000 0.964 100 G HN 0.625 nan 8.290 nan 0.000 0.531 101 E N -0.205 119.625 120.200 -0.618 0.000 2.427 101 E HA 0.043 4.391 4.350 -0.004 0.000 0.196 101 E C 1.859 178.392 176.600 -0.112 0.000 1.028 101 E CA 0.901 57.154 56.400 -0.245 0.000 0.864 101 E CB 0.125 29.757 29.700 -0.114 0.000 0.813 101 E HN 0.529 nan 8.360 nan 0.000 0.514 102 E N 0.444 120.553 120.200 -0.151 0.000 2.333 102 E HA -0.143 4.205 4.350 -0.004 0.000 0.198 102 E C 1.525 178.094 176.600 -0.052 0.000 1.007 102 E CA 0.623 56.973 56.400 -0.083 0.000 0.845 102 E CB -0.002 29.641 29.700 -0.096 0.000 0.766 102 E HN 0.260 nan 8.360 nan 0.000 0.507 103 L N 0.121 121.308 121.223 -0.061 0.000 2.395 103 L HA 0.044 4.382 4.340 -0.004 0.000 0.218 103 L C 0.418 177.312 176.870 0.041 0.000 1.130 103 L CA -0.102 54.730 54.840 -0.014 0.000 0.826 103 L CB -0.111 41.936 42.059 -0.021 0.000 0.941 103 L HN 0.095 nan 8.230 nan 0.000 0.451 104 L N 0.571 121.838 121.223 0.074 0.000 2.513 104 L HA 0.116 4.454 4.340 -0.004 0.000 0.272 104 L C 1.374 178.285 176.870 0.068 0.000 1.187 104 L CA 0.642 55.552 54.840 0.117 0.000 0.895 104 L CB 0.146 42.315 42.059 0.182 0.000 1.147 104 L HN 0.342 nan 8.230 nan 0.000 0.483 105 G N 1.971 110.797 108.800 0.044 0.000 2.179 105 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.260 105 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.260 105 G C 0.389 175.289 174.900 -0.000 0.000 0.977 105 G CA -0.373 44.729 45.100 0.003 0.000 0.641 105 G HN 0.474 nan 8.290 nan 0.000 0.533 106 R N -0.386 120.122 120.500 0.012 0.000 2.596 106 R HA 0.724 5.062 4.340 -0.004 0.000 0.267 106 R C -0.183 176.125 176.300 0.013 0.000 1.026 106 R CA -0.695 55.410 56.100 0.008 0.000 1.087 106 R CB 1.439 31.743 30.300 0.006 0.000 1.132 106 R HN 0.267 nan 8.270 nan 0.000 0.531 107 V N 2.057 121.977 119.914 0.011 0.000 2.444 107 V HA 0.396 4.514 4.120 -0.004 0.000 0.294 107 V C 0.031 176.136 176.094 0.018 0.000 1.022 107 V CA -0.820 61.492 62.300 0.020 0.000 0.850 107 V CB 1.602 33.435 31.823 0.017 0.000 0.992 107 V HN 0.610 nan 8.190 nan 0.000 0.426 108 V N 1.193 121.121 119.914 0.022 0.000 3.046 108 V HA 0.854 4.972 4.120 -0.004 0.000 0.316 108 V C -0.335 175.771 176.094 0.019 0.000 1.104 108 V CA -0.805 61.504 62.300 0.014 0.000 1.006 108 V CB 2.127 33.952 31.823 0.005 0.000 1.058 108 V HN 0.805 nan 8.190 nan 0.000 0.440 109 D N 1.863 122.271 120.400 0.013 0.000 2.447 109 D HA 0.496 5.134 4.640 -0.004 0.000 0.265 109 D C 1.249 177.551 176.300 0.003 0.000 1.250 109 D CA 0.080 54.090 54.000 0.016 0.000 1.046 109 D CB 0.805 41.616 40.800 0.018 0.000 1.095 109 D HN 0.830 nan 8.370 nan 0.000 0.555 110 A N -0.725 122.096 122.820 0.003 0.000 2.024 110 A HA -0.080 4.238 4.320 -0.004 0.000 0.220 110 A C 2.196 179.739 177.584 -0.068 0.000 1.164 110 A CA 1.037 53.063 52.037 -0.017 0.000 0.643 110 A CB -0.886 18.116 19.000 0.002 0.000 0.806 110 A HN 0.539 nan 8.150 nan 0.000 0.451 111 L N -1.610 119.561 121.223 -0.087 0.000 2.591 111 L HA 0.224 4.562 4.340 -0.004 0.000 0.228 111 L C 1.567 178.394 176.870 -0.072 0.000 1.133 111 L CA 0.523 55.289 54.840 -0.123 0.000 0.880 111 L CB -0.024 41.949 42.059 -0.143 0.000 1.033 111 L HN 0.566 nan 8.230 nan 0.000 0.450 112 G N -0.082 108.692 108.800 -0.043 0.000 2.131 112 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.223 112 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.223 112 G C -0.084 174.802 174.900 -0.024 0.000 0.990 112 G CA -0.438 44.643 45.100 -0.031 0.000 0.671 112 G HN 0.350 nan 8.290 nan 0.000 0.521 113 N N 0.905 119.594 118.700 -0.017 0.000 2.479 113 N HA 0.559 5.297 4.740 -0.004 0.000 0.285 113 N C 0.641 176.150 175.510 -0.002 0.000 1.075 113 N CA 0.417 53.462 53.050 -0.009 0.000 0.967 113 N CB 1.531 40.016 38.487 -0.003 0.000 1.137 113 N HN 0.683 nan 8.380 nan 0.000 0.472 114 A N 1.888 124.706 122.820 -0.003 0.000 2.565 114 A HA 0.122 4.440 4.320 -0.004 0.000 0.237 114 A C 1.221 178.808 177.584 0.006 0.000 1.053 114 A CA 0.173 52.210 52.037 0.001 0.000 0.755 114 A CB -0.545 18.454 19.000 -0.002 0.000 0.980 114 A HN 0.842 nan 8.150 nan 0.000 0.506 115 I N -1.109 119.466 120.570 0.009 0.000 4.160 115 I HA 0.259 4.426 4.170 -0.004 0.000 0.325 115 I C 0.185 176.308 176.117 0.009 0.000 1.455 115 I CA -0.024 61.283 61.300 0.011 0.000 1.142 115 I CB 0.606 38.616 38.000 0.017 0.000 1.262 115 I HN 0.435 nan 8.210 nan 0.000 0.483 116 D N 1.177 121.580 120.400 0.005 0.000 2.339 116 D HA 0.173 4.811 4.640 -0.004 0.000 0.217 116 D C 1.567 177.867 176.300 -0.001 0.000 1.050 116 D CA 0.499 54.500 54.000 0.001 0.000 0.856 116 D CB 0.102 40.901 40.800 -0.002 0.000 0.922 116 D HN 0.435 nan 8.370 nan 0.000 0.518 117 G N 0.877 109.677 108.800 0.001 0.000 2.198 117 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.257 117 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.257 117 G C 0.442 175.341 174.900 -0.001 0.000 1.042 117 G CA 0.288 45.389 45.100 0.000 0.000 0.791 117 G HN 0.450 nan 8.290 nan 0.000 0.502 118 K N -0.153 120.246 120.400 -0.002 0.000 2.564 118 K HA 0.504 4.822 4.320 -0.004 0.000 0.205 118 K C 1.270 177.868 176.600 -0.003 0.000 1.053 118 K CA 0.192 56.477 56.287 -0.003 0.000 1.072 118 K CB 0.828 33.325 32.500 -0.004 0.000 0.822 118 K HN 1.526 nan 8.250 nan 0.000 0.497 119 G N 2.279 111.077 108.800 -0.002 0.000 2.760 119 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.246 119 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.246 119 G C -2.635 172.262 174.900 -0.005 0.000 1.359 119 G CA -1.289 43.810 45.100 -0.003 0.000 0.861 119 G HN 0.031 nan 8.290 nan 0.000 0.541 120 P HA 0.345 nan 4.420 nan 0.000 0.268 120 P C 0.443 177.734 177.300 -0.015 0.000 1.208 120 P CA -0.336 62.758 63.100 -0.010 0.000 0.777 120 P CB 0.326 32.020 31.700 -0.010 0.000 0.875 121 I N 1.557 122.115 120.570 -0.020 0.000 2.441 121 I HA 0.131 4.299 4.170 -0.004 0.000 0.287 121 I C 1.615 177.711 176.117 -0.035 0.000 1.049 121 I CA 0.158 61.441 61.300 -0.029 0.000 1.381 121 I CB 0.411 38.389 38.000 -0.036 0.000 1.409 121 I HN 0.502 nan 8.210 nan 0.000 0.523 122 G N 4.178 112.954 108.800 -0.039 0.000 3.379 122 G HA2 0.027 3.985 3.960 -0.004 0.000 0.253 122 G HA3 0.027 3.985 3.960 -0.004 0.000 0.253 122 G C 0.700 175.566 174.900 -0.058 0.000 1.262 122 G CA -0.175 44.901 45.100 -0.040 0.000 0.959 122 G HN 0.703 nan 8.290 nan 0.000 0.524 123 S N -0.379 115.277 115.700 -0.073 0.000 2.549 123 S HA 0.154 4.622 4.470 -0.004 0.000 0.286 123 S C 0.908 175.456 174.600 -0.086 0.000 1.314 123 S CA -0.070 58.066 58.200 -0.105 0.000 1.062 123 S CB 1.254 64.381 63.200 -0.121 0.000 0.865 123 S HN 0.358 nan 8.310 nan 0.000 0.498 124 K N 1.998 122.341 120.400 -0.096 0.000 2.358 124 K HA 0.400 4.718 4.320 -0.004 0.000 0.197 124 K C 0.280 176.845 176.600 -0.059 0.000 1.025 124 K CA 0.250 56.499 56.287 -0.064 0.000 1.104 124 K CB 0.626 33.096 32.500 -0.050 0.000 0.855 124 K HN 0.718 nan 8.250 nan 0.000 0.531 125 A N 1.207 123.976 122.820 -0.085 0.000 2.498 125 A HA 0.690 5.008 4.320 -0.004 0.000 0.298 125 A C -1.018 176.527 177.584 -0.065 0.000 1.075 125 A CA -0.851 51.149 52.037 -0.063 0.000 0.714 125 A CB 1.361 20.331 19.000 -0.049 0.000 1.299 125 A HN 0.095 nan 8.150 nan 0.000 0.407 126 R N -0.130 120.349 120.500 -0.034 0.000 2.888 126 R HA 0.829 5.167 4.340 -0.004 0.000 0.266 126 R C -0.753 175.542 176.300 -0.009 0.000 1.020 126 R CA -0.863 55.220 56.100 -0.029 0.000 0.963 126 R CB 2.473 32.759 30.300 -0.024 0.000 1.197 126 R HN 0.746 nan 8.270 nan 0.000 0.481 127 R N 0.866 121.362 120.500 -0.006 0.000 2.536 127 R HA 0.240 4.577 4.340 -0.004 0.000 0.269 127 R C -1.096 175.209 176.300 0.008 0.000 1.113 127 R CA -0.711 55.395 56.100 0.010 0.000 0.948 127 R CB 1.655 31.970 30.300 0.024 0.000 1.237 127 R HN 0.554 nan 8.270 nan 0.000 0.441 128 R N 1.825 122.332 120.500 0.012 0.000 2.623 128 R HA 0.018 4.356 4.340 -0.004 0.000 0.271 128 R C 1.463 177.771 176.300 0.013 0.000 1.043 128 R CA 0.155 56.261 56.100 0.009 0.000 1.083 128 R CB 0.764 31.069 30.300 0.010 0.000 0.974 128 R HN 0.528 nan 8.270 nan 0.000 0.436 129 V N 0.411 120.328 119.914 0.004 0.000 3.041 129 V HA 0.083 4.201 4.120 -0.004 0.000 0.260 129 V C 1.243 177.330 176.094 -0.011 0.000 1.105 129 V CA 1.670 63.979 62.300 0.016 0.000 1.125 129 V CB 0.048 31.877 31.823 0.010 0.000 0.730 129 V HN 0.871 nan 8.190 nan 0.000 0.479 130 G N 0.314 109.092 108.800 -0.037 0.000 3.337 130 G HA2 0.361 4.319 3.960 -0.004 0.000 0.246 130 G HA3 0.361 4.319 3.960 -0.004 0.000 0.246 130 G C 0.367 175.255 174.900 -0.020 0.000 1.131 130 G CA -0.480 44.582 45.100 -0.064 0.000 0.773 130 G HN 0.487 nan 8.290 nan 0.000 0.544 131 L N 0.838 122.063 121.223 0.005 0.000 2.490 131 L HA 0.177 4.515 4.340 -0.004 0.000 0.274 131 L C 0.863 177.745 176.870 0.019 0.000 1.201 131 L CA -0.168 54.683 54.840 0.017 0.000 0.869 131 L CB 0.665 42.741 42.059 0.027 0.000 1.123 131 L HN 0.018 nan 8.230 nan 0.000 0.484 132 K N 2.370 122.783 120.400 0.023 0.000 2.295 132 K HA 0.416 4.734 4.320 -0.004 0.000 0.270 132 K C -0.018 176.596 176.600 0.022 0.000 1.011 132 K CA -0.406 55.897 56.287 0.026 0.000 0.953 132 K CB 0.948 33.469 32.500 0.034 0.000 0.956 132 K HN 0.665 nan 8.250 nan 0.000 0.477 133 A N 4.829 127.660 122.820 0.019 0.000 2.520 133 A HA 0.202 4.520 4.320 -0.004 0.000 0.235 133 A C -2.114 175.467 177.584 -0.005 0.000 1.065 133 A CA -1.009 51.034 52.037 0.010 0.000 0.764 133 A CB -0.596 18.409 19.000 0.008 0.000 1.002 133 A HN 0.603 nan 8.150 nan 0.000 0.502 134 P HA 0.222 nan 4.420 nan 0.000 0.267 134 P C 0.799 178.054 177.300 -0.075 0.000 1.200 134 P CA 0.484 63.541 63.100 -0.071 0.000 0.772 134 P CB 0.508 32.136 31.700 -0.119 0.000 0.855 135 G N 1.279 110.025 108.800 -0.090 0.000 2.580 135 G HA2 0.107 4.065 3.960 -0.004 0.000 0.225 135 G HA3 0.107 4.065 3.960 -0.004 0.000 0.225 135 G C 1.049 175.898 174.900 -0.086 0.000 1.521 135 G CA -0.482 44.577 45.100 -0.067 0.000 1.068 135 G HN 0.433 nan 8.290 nan 0.000 0.564 136 I N 0.019 120.549 120.570 -0.067 0.000 2.333 136 I HA -0.040 4.128 4.170 -0.004 0.000 0.246 136 I C 2.515 178.580 176.117 -0.087 0.000 1.106 136 I CA 0.285 61.549 61.300 -0.060 0.000 1.411 136 I CB -0.026 37.955 38.000 -0.032 0.000 1.082 136 I HN 0.206 nan 8.210 nan 0.000 0.420 137 I N 1.358 121.867 120.570 -0.102 0.000 2.202 137 I HA -0.140 4.028 4.170 -0.004 0.000 0.242 137 I C -0.263 175.724 176.117 -0.216 0.000 1.091 137 I CA 1.682 62.917 61.300 -0.108 0.000 1.368 137 I CB -2.807 35.165 38.000 -0.045 0.000 1.058 137 I HN 0.138 nan 8.210 nan 0.000 0.410 138 P HA -0.066 nan 4.420 nan 0.000 0.228 138 P C 0.414 177.487 177.300 -0.379 0.000 1.151 138 P CA 1.016 63.609 63.100 -0.844 0.000 0.770 138 P CB 0.075 31.062 31.700 -1.187 0.000 0.786 139 R N -0.493 119.881 120.500 -0.210 0.000 2.607 139 R HA 0.713 5.051 4.340 -0.004 0.000 0.261 139 R C -0.117 176.151 176.300 -0.053 0.000 1.051 139 R CA -0.852 55.184 56.100 -0.105 0.000 1.110 139 R CB 1.219 31.472 30.300 -0.079 0.000 1.158 139 R HN -0.001 nan 8.270 nan 0.000 0.543 140 I N -0.810 119.746 120.570 -0.023 0.000 3.006 140 I HA 0.196 4.364 4.170 -0.004 0.000 0.306 140 I C -0.592 175.524 176.117 -0.002 0.000 1.250 140 I CA -0.624 60.672 61.300 -0.006 0.000 0.996 140 I CB 2.550 40.556 38.000 0.009 0.000 1.261 140 I HN 0.546 nan 8.210 nan 0.000 0.442 141 S N 2.735 118.434 115.700 -0.001 0.000 2.599 141 S HA 0.043 4.511 4.470 -0.004 0.000 0.303 141 S C -0.268 174.333 174.600 0.001 0.000 1.267 141 S CA -0.380 57.820 58.200 -0.001 0.000 1.055 141 S CB 0.244 63.444 63.200 -0.000 0.000 0.790 141 S HN 0.337 nan 8.310 nan 0.000 0.500 142 V N 5.464 125.377 119.914 -0.001 0.000 2.493 142 V HA 0.065 4.182 4.120 -0.004 0.000 0.292 142 V C 1.155 177.243 176.094 -0.010 0.000 1.016 142 V CA 0.877 63.175 62.300 -0.004 0.000 1.097 142 V CB 0.400 32.220 31.823 -0.004 0.000 0.947 142 V HN 0.846 nan 8.190 nan 0.000 0.479 143 R N 1.777 122.266 120.500 -0.017 0.000 2.573 143 R HA 0.223 4.561 4.340 -0.004 0.000 0.224 143 R C 0.180 176.454 176.300 -0.044 0.000 0.904 143 R CA -0.177 55.909 56.100 -0.023 0.000 0.995 143 R CB 0.687 30.977 30.300 -0.016 0.000 1.430 143 R HN 0.709 nan 8.270 nan 0.000 0.631 144 E N 2.180 122.342 120.200 -0.063 0.000 2.249 144 E HA 0.222 4.569 4.350 -0.004 0.000 0.280 144 E C -2.528 174.000 176.600 -0.119 0.000 1.016 144 E CA -2.226 54.108 56.400 -0.110 0.000 0.830 144 E CB 1.172 30.772 29.700 -0.168 0.000 1.081 144 E HN -0.115 nan 8.360 nan 0.000 0.395 145 P HA 0.015 nan 4.420 nan 0.000 0.271 145 P C -0.618 176.577 177.300 -0.174 0.000 1.218 145 P CA -0.047 62.979 63.100 -0.123 0.000 0.780 145 P CB 0.465 32.098 31.700 -0.112 0.000 0.901 146 M N 2.890 122.414 119.600 -0.126 0.000 1.998 146 M HA 0.163 4.641 4.480 -0.004 0.000 0.289 146 M C -1.007 175.252 176.300 -0.070 0.000 0.886 146 M CA -0.541 54.681 55.300 -0.131 0.000 0.853 146 M CB 0.458 33.003 32.600 -0.091 0.000 1.462 146 M HN 0.294 nan 8.290 nan 0.000 0.375 147 Q N 1.897 121.661 119.800 -0.059 0.000 2.304 147 Q HA 0.206 4.544 4.340 -0.004 0.000 0.260 147 Q C 1.239 177.278 176.000 0.064 0.000 0.965 147 Q CA 0.265 56.087 55.803 0.032 0.000 0.898 147 Q CB 0.942 29.752 28.738 0.119 0.000 1.196 147 Q HN 0.756 nan 8.270 nan 0.000 0.402 148 T N -1.677 112.905 114.554 0.046 0.000 3.044 148 T HA 0.134 4.482 4.350 -0.004 0.000 0.255 148 T C 1.261 175.989 174.700 0.047 0.000 1.073 148 T CA 0.595 62.722 62.100 0.045 0.000 1.125 148 T CB 0.096 68.981 68.868 0.029 0.000 0.908 148 T HN 0.824 nan 8.240 nan 0.000 0.480 149 G N 1.814 110.642 108.800 0.046 0.000 2.184 149 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.264 149 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.264 149 G C 0.069 174.979 174.900 0.017 0.000 0.975 149 G CA 0.250 45.370 45.100 0.032 0.000 0.642 149 G HN 0.712 nan 8.290 nan 0.000 0.536 150 I N 0.863 121.442 120.570 0.016 0.000 2.291 150 I HA 0.235 4.403 4.170 -0.004 0.000 0.290 150 I C 1.657 177.779 176.117 0.008 0.000 1.050 150 I CA -0.724 60.579 61.300 0.005 0.000 1.245 150 I CB 1.037 39.038 38.000 0.002 0.000 1.405 150 I HN -0.021 nan 8.210 nan 0.000 0.478 151 K N 4.334 124.738 120.400 0.006 0.000 2.071 151 K HA -0.292 4.026 4.320 -0.004 0.000 0.217 151 K C 2.093 178.697 176.600 0.007 0.000 1.054 151 K CA 2.197 58.490 56.287 0.009 0.000 0.937 151 K CB -0.220 32.285 32.500 0.008 0.000 0.719 151 K HN 0.812 nan 8.250 nan 0.000 0.454 152 A N 0.763 123.585 122.820 0.003 0.000 1.972 152 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 152 A C 2.354 179.944 177.584 0.010 0.000 1.169 152 A CA 1.356 53.395 52.037 0.004 0.000 0.635 152 A CB -0.411 18.589 19.000 0.000 0.000 0.810 152 A HN 0.101 nan 8.150 nan 0.000 0.446 153 V N 0.407 120.327 119.914 0.011 0.000 2.239 153 V HA -0.173 3.944 4.120 -0.004 0.000 0.242 153 V C 1.988 178.090 176.094 0.014 0.000 1.038 153 V CA 2.110 64.419 62.300 0.015 0.000 1.002 153 V CB -0.777 31.055 31.823 0.016 0.000 0.641 153 V HN 0.453 nan 8.190 nan 0.000 0.449 154 D N 0.283 120.691 120.400 0.014 0.000 2.311 154 D HA -0.104 4.533 4.640 -0.004 0.000 0.212 154 D C 2.245 178.553 176.300 0.012 0.000 0.972 154 D CA 1.584 55.592 54.000 0.013 0.000 0.887 154 D CB -0.008 40.803 40.800 0.019 0.000 0.915 154 D HN 0.624 nan 8.370 nan 0.000 0.497 155 S N -1.157 114.550 115.700 0.012 0.000 2.506 155 S HA 0.109 4.577 4.470 -0.004 0.000 0.230 155 S C 1.915 176.520 174.600 0.008 0.000 1.066 155 S CA -0.193 58.012 58.200 0.009 0.000 0.940 155 S CB -0.126 63.079 63.200 0.009 0.000 0.818 155 S HN 0.151 nan 8.310 nan 0.000 0.518 156 L N 1.625 122.854 121.223 0.010 0.000 2.253 156 L HA 0.328 4.666 4.340 -0.004 0.000 0.205 156 L C 0.389 177.269 176.870 0.017 0.000 1.078 156 L CA 0.393 55.241 54.840 0.013 0.000 0.805 156 L CB 0.443 42.512 42.059 0.017 0.000 0.963 156 L HN 0.408 nan 8.230 nan 0.000 0.459 157 V N -2.630 117.295 119.914 0.018 0.000 2.462 157 V HA 0.437 4.555 4.120 -0.004 0.000 0.257 157 V C -2.778 173.325 176.094 0.014 0.000 0.944 157 V CA -1.707 60.605 62.300 0.019 0.000 0.903 157 V CB 0.221 32.061 31.823 0.028 0.000 1.128 157 V HN -0.100 nan 8.190 nan 0.000 0.486 158 P HA 0.508 nan 4.420 nan 0.000 0.278 158 P C -0.397 176.903 177.300 -0.000 0.000 1.238 158 P CA -0.086 63.016 63.100 0.003 0.000 0.794 158 P CB 1.910 33.610 31.700 -0.000 0.000 0.955 159 I N 1.109 121.676 120.570 -0.006 0.000 2.404 159 I HA 0.512 4.680 4.170 -0.004 0.000 0.293 159 I C 0.968 177.070 176.117 -0.026 0.000 0.992 159 I CA -0.608 60.686 61.300 -0.010 0.000 1.149 159 I CB 1.958 39.954 38.000 -0.007 0.000 1.315 159 I HN 0.332 nan 8.210 nan 0.000 0.446 160 G N 4.142 112.926 108.800 -0.026 0.000 2.471 160 G HA2 0.552 4.510 3.960 -0.004 0.000 0.332 160 G HA3 0.552 4.510 3.960 -0.004 0.000 0.332 160 G C -0.553 174.322 174.900 -0.041 0.000 1.176 160 G CA -0.877 44.198 45.100 -0.041 0.000 0.949 160 G HN 0.539 nan 8.290 nan 0.000 0.488 161 R N -0.057 120.406 120.500 -0.061 0.000 2.402 161 R HA 0.411 4.749 4.340 -0.004 0.000 0.331 161 R C 1.155 177.464 176.300 0.015 0.000 1.040 161 R CA 1.467 57.544 56.100 -0.039 0.000 0.980 161 R CB 0.406 30.645 30.300 -0.102 0.000 0.967 161 R HN 1.056 nan 8.270 nan 0.000 0.440 162 G N 1.878 110.693 108.800 0.026 0.000 2.192 162 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.193 162 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.193 162 G C 0.005 174.917 174.900 0.020 0.000 0.999 162 G CA -0.428 44.692 45.100 0.033 0.000 0.659 162 G HN 0.553 nan 8.290 nan 0.000 0.503 163 Q N 0.138 119.945 119.800 0.012 0.000 2.260 163 Q HA 0.700 5.038 4.340 -0.004 0.000 0.242 163 Q C 0.001 176.010 176.000 0.016 0.000 0.932 163 Q CA -0.644 55.166 55.803 0.010 0.000 0.891 163 Q CB 0.570 29.310 28.738 0.003 0.000 1.222 163 Q HN 0.303 nan 8.270 nan 0.000 0.453 164 R N 1.867 122.377 120.500 0.018 0.000 2.460 164 R HA 0.409 4.746 4.340 -0.004 0.000 0.303 164 R C -1.309 175.002 176.300 0.019 0.000 0.968 164 R CA -0.511 55.602 56.100 0.023 0.000 0.889 164 R CB 1.587 31.900 30.300 0.022 0.000 1.123 164 R HN 0.514 nan 8.270 nan 0.000 0.455 165 E N 2.243 122.455 120.200 0.020 0.000 2.334 165 E HA 0.238 4.585 4.350 -0.004 0.000 0.280 165 E C -1.811 174.802 176.600 0.021 0.000 0.899 165 E CA -0.703 55.708 56.400 0.019 0.000 0.813 165 E CB 0.917 30.627 29.700 0.017 0.000 1.318 165 E HN 0.382 nan 8.360 nan 0.000 0.399 166 L N 5.596 126.831 121.223 0.019 0.000 2.331 166 L HA 0.524 4.862 4.340 -0.004 0.000 0.278 166 L C -0.985 175.906 176.870 0.035 0.000 1.106 166 L CA 0.062 54.912 54.840 0.016 0.000 0.824 166 L CB 0.520 42.580 42.059 0.002 0.000 1.142 166 L HN 0.640 nan 8.230 nan 0.000 0.443 167 I N 6.983 127.573 120.570 0.034 0.000 2.304 167 I HA 0.393 4.560 4.170 -0.004 0.000 0.291 167 I C -0.240 175.913 176.117 0.060 0.000 1.018 167 I CA -0.113 61.217 61.300 0.049 0.000 1.260 167 I CB 1.050 39.074 38.000 0.041 0.000 1.390 167 I HN 0.599 nan 8.210 nan 0.000 0.475 168 I N 5.414 126.049 120.570 0.108 0.000 2.619 168 I HA 0.886 5.054 4.170 -0.004 0.000 0.292 168 I C -0.333 175.943 176.117 0.265 0.000 1.100 168 I CA 0.101 61.490 61.300 0.148 0.000 1.043 168 I CB 1.954 40.028 38.000 0.124 0.000 1.239 168 I HN 0.710 nan 8.210 nan 0.000 0.420 169 G N 4.778 113.710 108.800 0.219 0.000 2.321 169 G HA2 0.158 4.115 3.960 -0.004 0.000 0.298 169 G HA3 0.158 4.115 3.960 -0.004 0.000 0.298 169 G C -1.824 173.151 174.900 0.125 0.000 1.385 169 G CA -0.827 44.409 45.100 0.228 0.000 0.856 169 G HN 0.526 nan 8.290 nan 0.000 0.584 170 D N 0.107 120.566 120.400 0.098 0.000 2.349 170 D HA 0.301 4.939 4.640 -0.004 0.000 0.239 170 D C 1.341 177.645 176.300 0.007 0.000 1.315 170 D CA 0.059 54.094 54.000 0.058 0.000 0.937 170 D CB 0.341 41.172 40.800 0.052 0.000 1.133 170 D HN 0.679 nan 8.370 nan 0.000 0.489 171 R N 0.425 120.929 120.500 0.006 0.000 2.590 171 R HA 0.038 4.376 4.340 -0.004 0.000 0.274 171 R C -0.221 176.036 176.300 -0.072 0.000 1.061 171 R CA -0.295 55.796 56.100 -0.015 0.000 1.081 171 R CB 0.205 30.509 30.300 0.007 0.000 0.984 171 R HN 0.190 nan 8.270 nan 0.000 0.448 172 Q N 0.523 120.262 119.800 -0.101 0.000 2.435 172 Q HA -0.171 4.167 4.340 -0.004 0.000 0.312 172 Q C 0.289 176.040 176.000 -0.415 0.000 1.333 172 Q CA 1.651 57.330 55.803 -0.207 0.000 0.883 172 Q CB -1.788 26.850 28.738 -0.167 0.000 1.170 172 Q HN 1.011 nan 8.270 nan 0.000 0.443 173 T N -5.209 109.156 114.554 -0.316 0.000 3.014 173 T HA 0.408 4.756 4.350 -0.004 0.000 0.250 173 T C 1.231 175.764 174.700 -0.278 0.000 1.060 173 T CA 0.753 62.625 62.100 -0.379 0.000 1.040 173 T CB 0.968 69.719 68.868 -0.195 0.000 0.971 173 T HN 0.845 nan 8.240 nan 0.000 0.497 174 G N 1.523 110.215 108.800 -0.180 0.000 2.145 174 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.145 174 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.145 174 G C 0.656 175.544 174.900 -0.020 0.000 1.017 174 G CA 0.105 45.166 45.100 -0.066 0.000 0.682 174 G HN 0.444 nan 8.290 nan 0.000 0.504 175 K N -0.197 120.193 120.400 -0.017 0.000 2.009 175 K HA -0.082 4.236 4.320 -0.004 0.000 0.210 175 K C 2.553 179.178 176.600 0.042 0.000 1.049 175 K CA 1.990 58.287 56.287 0.016 0.000 0.929 175 K CB -0.347 32.167 32.500 0.022 0.000 0.714 175 K HN 0.287 nan 8.250 nan 0.000 0.440 176 T N 1.064 115.653 114.554 0.057 0.000 2.746 176 T HA -0.112 4.236 4.350 -0.004 0.000 0.267 176 T C 2.078 176.828 174.700 0.082 0.000 1.039 176 T CA 1.559 63.720 62.100 0.102 0.000 1.142 176 T CB -0.221 68.719 68.868 0.120 0.000 0.866 176 T HN 0.163 nan 8.240 nan 0.000 0.444 177 S N 1.301 117.030 115.700 0.049 0.000 2.400 177 S HA -0.071 4.397 4.470 -0.004 0.000 0.232 177 S C 2.012 176.623 174.600 0.019 0.000 1.025 177 S CA 0.759 58.974 58.200 0.025 0.000 0.993 177 S CB -0.399 62.779 63.200 -0.037 0.000 0.808 177 S HN 0.383 nan 8.310 nan 0.000 0.478 178 I N 1.796 122.381 120.570 0.024 0.000 2.208 178 I HA -0.181 3.987 4.170 -0.004 0.000 0.245 178 I C 2.645 178.790 176.117 0.045 0.000 1.097 178 I CA 1.460 62.776 61.300 0.026 0.000 1.363 178 I CB -1.648 36.369 38.000 0.027 0.000 1.051 178 I HN 0.275 nan 8.210 nan 0.000 0.413 179 A N 0.916 123.778 122.820 0.069 0.000 1.930 179 A HA -0.065 4.253 4.320 -0.004 0.000 0.215 179 A C 2.212 179.853 177.584 0.095 0.000 1.176 179 A CA 0.714 52.806 52.037 0.091 0.000 0.632 179 A CB -0.379 18.702 19.000 0.135 0.000 0.819 179 A HN 0.213 nan 8.150 nan 0.000 0.445 180 I N 0.959 121.581 120.570 0.086 0.000 2.163 180 I HA -0.223 3.944 4.170 -0.004 0.000 0.243 180 I C 1.812 177.987 176.117 0.095 0.000 1.085 180 I CA 1.769 63.112 61.300 0.073 0.000 1.347 180 I CB -1.636 36.422 38.000 0.097 0.000 1.044 180 I HN 0.261 nan 8.210 nan 0.000 0.408 181 D N 0.433 120.887 120.400 0.090 0.000 2.144 181 D HA -0.136 4.502 4.640 -0.004 0.000 0.199 181 D C 2.208 178.551 176.300 0.073 0.000 0.984 181 D CA 1.519 55.566 54.000 0.079 0.000 0.834 181 D CB -0.211 40.605 40.800 0.027 0.000 0.955 181 D HN 0.260 nan 8.370 nan 0.000 0.465 182 T N 0.346 114.941 114.554 0.067 0.000 2.746 182 T HA -0.071 4.277 4.350 -0.004 0.000 0.267 182 T C 2.129 176.884 174.700 0.093 0.000 1.039 182 T CA 0.631 62.773 62.100 0.069 0.000 1.142 182 T CB -0.166 68.735 68.868 0.055 0.000 0.866 182 T HN 0.168 nan 8.240 nan 0.000 0.444 183 I N 0.501 121.138 120.570 0.111 0.000 2.202 183 I HA -0.097 4.071 4.170 -0.004 0.000 0.242 183 I C 2.280 178.537 176.117 0.233 0.000 1.091 183 I CA 1.105 62.508 61.300 0.172 0.000 1.368 183 I CB -0.409 37.681 38.000 0.150 0.000 1.058 183 I HN 0.197 nan 8.210 nan 0.000 0.410 184 I N 0.967 121.630 120.570 0.155 0.000 2.118 184 I HA -0.385 3.782 4.170 -0.004 0.000 0.241 184 I C 2.364 178.555 176.117 0.123 0.000 1.070 184 I CA 1.948 63.333 61.300 0.143 0.000 1.327 184 I CB -0.681 37.378 38.000 0.098 0.000 1.034 184 I HN 0.337 nan 8.210 nan 0.000 0.405 185 N N 0.706 119.453 118.700 0.078 0.000 2.133 185 N HA -0.259 4.478 4.740 -0.004 0.000 0.193 185 N C 1.736 177.225 175.510 -0.036 0.000 1.012 185 N CA 1.471 54.535 53.050 0.024 0.000 0.871 185 N CB -0.038 38.486 38.487 0.063 0.000 1.011 185 N HN 0.265 nan 8.380 nan 0.000 0.435 186 Q N 0.333 120.151 119.800 0.030 0.000 2.437 186 Q HA -0.082 4.255 4.340 -0.004 0.000 0.210 186 Q C 1.627 177.471 176.000 -0.260 0.000 0.972 186 Q CA 0.547 56.344 55.803 -0.010 0.000 0.903 186 Q CB -0.248 28.387 28.738 -0.172 0.000 0.967 186 Q HN 0.519 nan 8.270 nan 0.000 0.486 187 K N 1.516 121.817 120.400 -0.166 0.000 2.152 187 K HA -0.194 4.124 4.320 -0.004 0.000 0.206 187 K C 1.893 178.367 176.600 -0.211 0.000 1.048 187 K CA 1.381 57.620 56.287 -0.080 0.000 0.933 187 K CB 0.111 32.652 32.500 0.068 0.000 0.721 187 K HN 0.311 nan 8.250 nan 0.000 0.447 188 R N -0.824 119.429 120.500 -0.412 0.000 2.115 188 R HA -0.080 4.258 4.340 -0.004 0.000 0.226 188 R C 2.034 178.070 176.300 -0.441 0.000 1.100 188 R CA 1.398 57.218 56.100 -0.466 0.000 0.980 188 R CB -0.643 29.293 30.300 -0.605 0.000 0.875 188 R HN 0.122 nan 8.270 nan 0.000 0.445 189 F N 1.628 121.492 119.950 -0.144 0.000 2.219 189 F HA 0.108 4.633 4.527 -0.004 0.000 0.294 189 F C 1.766 177.452 175.800 -0.190 0.000 1.086 189 F CA 0.293 58.196 58.000 -0.161 0.000 1.330 189 F CB -0.321 38.563 39.000 -0.194 0.000 1.047 189 F HN -0.033 nan 8.300 nan 0.000 0.495 190 N N 0.048 118.682 118.700 -0.110 0.000 2.459 190 N HA -0.102 4.636 4.740 -0.004 0.000 0.181 190 N C 0.685 176.152 175.510 -0.073 0.000 1.046 190 N CA 0.963 53.895 53.050 -0.196 0.000 0.904 190 N CB -0.355 37.852 38.487 -0.466 0.000 0.964 190 N HN 0.264 nan 8.380 nan 0.000 0.444 191 D N -0.657 119.709 120.400 -0.058 0.000 2.379 191 D HA 0.134 4.771 4.640 -0.004 0.000 0.208 191 D C 1.217 177.505 176.300 -0.020 0.000 1.065 191 D CA 0.121 54.108 54.000 -0.022 0.000 0.848 191 D CB 0.202 40.985 40.800 -0.027 0.000 0.949 191 D HN 0.120 nan 8.370 nan 0.000 0.509 192 G N -0.231 108.556 108.800 -0.021 0.000 2.508 192 G HA2 0.309 4.267 3.960 -0.004 0.000 0.278 192 G HA3 0.309 4.267 3.960 -0.004 0.000 0.278 192 G C 0.999 175.907 174.900 0.014 0.000 1.389 192 G CA 0.460 45.559 45.100 -0.002 0.000 1.050 192 G HN 0.164 nan 8.290 nan 0.000 0.522 193 T N -3.420 111.146 114.554 0.020 0.000 2.959 193 T HA 0.134 4.482 4.350 -0.004 0.000 0.254 193 T C 0.436 175.151 174.700 0.026 0.000 1.003 193 T CA 0.172 62.285 62.100 0.022 0.000 0.950 193 T CB 0.299 69.177 68.868 0.016 0.000 1.090 193 T HN 0.320 nan 8.240 nan 0.000 0.503 194 D N 2.010 122.427 120.400 0.028 0.000 2.346 194 D HA 0.141 4.779 4.640 -0.004 0.000 0.260 194 D C 0.957 177.271 176.300 0.024 0.000 1.252 194 D CA 0.124 54.138 54.000 0.023 0.000 0.895 194 D CB 1.486 42.297 40.800 0.018 0.000 1.097 194 D HN 0.232 nan 8.370 nan 0.000 0.489 195 E N 3.254 123.474 120.200 0.034 0.000 2.107 195 E HA -0.105 4.242 4.350 -0.004 0.000 0.191 195 E C 1.368 178.006 176.600 0.063 0.000 0.982 195 E CA 1.156 57.588 56.400 0.053 0.000 0.809 195 E CB 0.226 29.966 29.700 0.066 0.000 0.756 195 E HN 0.410 nan 8.360 nan 0.000 0.459 196 K N -0.071 120.361 120.400 0.053 0.000 2.442 196 K HA -0.049 4.269 4.320 -0.004 0.000 0.198 196 K C 1.658 178.234 176.600 -0.040 0.000 1.042 196 K CA 0.682 57.018 56.287 0.081 0.000 0.958 196 K CB 0.106 32.643 32.500 0.062 0.000 0.766 196 K HN 0.006 nan 8.250 nan 0.000 0.474 197 K N 0.826 121.169 120.400 -0.096 0.000 2.361 197 K HA 0.060 4.378 4.320 -0.004 0.000 0.194 197 K C 0.037 176.484 176.600 -0.255 0.000 1.032 197 K CA 0.069 56.206 56.287 -0.251 0.000 1.048 197 K CB 0.429 32.796 32.500 -0.222 0.000 0.842 197 K HN 0.045 nan 8.250 nan 0.000 0.526 198 K N 1.378 121.699 120.400 -0.132 0.000 2.469 198 K HA 0.005 4.323 4.320 -0.004 0.000 0.274 198 K C -0.461 175.946 176.600 -0.323 0.000 0.983 198 K CA 0.143 56.286 56.287 -0.239 0.000 0.974 198 K CB 0.475 32.807 32.500 -0.280 0.000 0.913 198 K HN -0.131 nan 8.250 nan 0.000 0.493 199 L N 3.915 124.851 121.223 -0.477 0.000 2.504 199 L HA 0.277 4.614 4.340 -0.004 0.000 0.265 199 L C -1.686 174.888 176.870 -0.493 0.000 0.975 199 L CA -0.434 54.181 54.840 -0.375 0.000 0.864 199 L CB 0.788 42.699 42.059 -0.246 0.000 1.212 199 L HN 0.415 nan 8.230 nan 0.000 0.416 200 Y N 3.158 123.292 120.300 -0.277 0.000 2.299 200 Y HA 0.548 5.095 4.550 -0.004 0.000 0.326 200 Y C 0.578 176.347 175.900 -0.219 0.000 1.164 200 Y CA -0.208 57.708 58.100 -0.307 0.000 1.234 200 Y CB 1.093 39.094 38.460 -0.765 0.000 1.219 200 Y HN 0.503 nan 8.280 nan 0.000 0.497 201 C N 3.971 123.355 119.300 0.140 0.000 2.454 201 C HA 0.757 5.215 4.460 -0.004 0.000 0.336 201 C C -0.160 174.887 174.990 0.096 0.000 1.189 201 C CA -1.060 58.026 59.018 0.114 0.000 1.877 201 C CB 0.507 28.369 27.740 0.203 0.000 2.348 201 C HN 0.658 nan 8.230 nan 0.000 0.508 202 I N 1.552 122.157 120.570 0.058 0.000 2.534 202 I HA 0.296 4.463 4.170 -0.004 0.000 0.288 202 I C -1.182 174.959 176.117 0.041 0.000 1.077 202 I CA -0.407 60.925 61.300 0.053 0.000 1.051 202 I CB 1.333 39.345 38.000 0.020 0.000 1.234 202 I HN 0.620 nan 8.210 nan 0.000 0.425 203 Y N 6.861 127.131 120.300 -0.050 0.000 2.334 203 Y HA 0.658 5.206 4.550 -0.003 0.000 0.336 203 Y C -0.933 174.937 175.900 -0.050 0.000 0.960 203 Y CA -0.784 57.279 58.100 -0.062 0.000 1.164 203 Y CB 1.241 39.683 38.460 -0.031 0.000 1.155 203 Y HN 0.268 nan 8.280 nan 0.000 0.478 204 V N 6.073 125.705 119.914 -0.469 0.000 2.370 204 V HA 0.683 4.801 4.120 -0.004 0.000 0.279 204 V C 0.049 175.856 176.094 -0.479 0.000 1.029 204 V CA -0.681 61.438 62.300 -0.302 0.000 0.870 204 V CB 0.864 32.607 31.823 -0.134 0.000 0.984 204 V HN 0.915 nan 8.190 nan 0.000 0.451 205 A N 6.460 129.156 122.820 -0.207 0.000 2.260 205 A HA 0.853 5.171 4.320 -0.004 0.000 0.314 205 A C -0.698 176.877 177.584 -0.015 0.000 1.257 205 A CA -0.333 51.654 52.037 -0.084 0.000 0.871 205 A CB 0.136 19.222 19.000 0.143 0.000 1.166 205 A HN 0.736 nan 8.150 nan 0.000 0.522 206 I N 2.087 122.652 120.570 -0.010 0.000 2.382 206 I HA 0.579 4.747 4.170 -0.004 0.000 0.286 206 I C 1.097 177.246 176.117 0.053 0.000 1.002 206 I CA 0.650 61.969 61.300 0.032 0.000 1.135 206 I CB 1.786 39.804 38.000 0.030 0.000 1.288 206 I HN 1.010 nan 8.210 nan 0.000 0.448 207 G N 3.676 112.517 108.800 0.068 0.000 2.176 207 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.253 207 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.253 207 G C 0.324 175.265 174.900 0.068 0.000 0.979 207 G CA -0.258 44.886 45.100 0.073 0.000 0.641 207 G HN 0.570 nan 8.290 nan 0.000 0.530 208 Q N 0.518 120.360 119.800 0.070 0.000 2.382 208 Q HA 0.464 4.802 4.340 -0.004 0.000 0.229 208 Q C 0.786 176.825 176.000 0.064 0.000 1.006 208 Q CA 0.025 55.871 55.803 0.072 0.000 0.916 208 Q CB 0.567 29.359 28.738 0.091 0.000 1.235 208 Q HN 0.631 nan 8.270 nan 0.000 0.512 209 K N 0.404 120.838 120.400 0.056 0.000 2.295 209 K HA 0.134 4.452 4.320 -0.004 0.000 0.270 209 K C 0.370 176.999 176.600 0.048 0.000 1.011 209 K CA -0.345 55.970 56.287 0.048 0.000 0.953 209 K CB 0.951 33.475 32.500 0.039 0.000 0.956 209 K HN 0.453 nan 8.250 nan 0.000 0.477 210 R N 0.872 121.397 120.500 0.042 0.000 2.091 210 R HA -0.165 4.173 4.340 -0.004 0.000 0.238 210 R C 2.268 178.586 176.300 0.030 0.000 1.136 210 R CA 2.272 58.395 56.100 0.038 0.000 0.959 210 R CB -0.330 29.990 30.300 0.032 0.000 0.856 210 R HN 0.949 nan 8.270 nan 0.000 0.437 211 S N -0.251 115.464 115.700 0.025 0.000 2.370 211 S HA -0.170 4.298 4.470 -0.004 0.000 0.226 211 S C 1.963 176.572 174.600 0.016 0.000 1.033 211 S CA 1.884 60.094 58.200 0.017 0.000 1.011 211 S CB -0.711 62.498 63.200 0.016 0.000 0.852 211 S HN 0.252 nan 8.310 nan 0.000 0.457 212 T N 2.422 116.992 114.554 0.026 0.000 2.720 212 T HA -0.055 4.293 4.350 -0.004 0.000 0.268 212 T C 1.883 176.595 174.700 0.020 0.000 1.037 212 T CA 1.541 63.658 62.100 0.028 0.000 1.144 212 T CB -0.602 68.293 68.868 0.045 0.000 0.864 212 T HN 0.315 nan 8.240 nan 0.000 0.444 213 V N 1.311 121.247 119.914 0.036 0.000 2.626 213 V HA -0.058 4.060 4.120 -0.004 0.000 0.252 213 V C 2.702 178.792 176.094 -0.007 0.000 1.067 213 V CA 1.415 63.737 62.300 0.037 0.000 1.081 213 V CB -1.024 30.845 31.823 0.077 0.000 0.686 213 V HN 0.514 nan 8.190 nan 0.000 0.468 214 A N -1.161 121.656 122.820 -0.005 0.000 1.975 214 A HA -0.088 4.230 4.320 -0.004 0.000 0.215 214 A C 2.203 179.764 177.584 -0.038 0.000 1.170 214 A CA 0.677 52.703 52.037 -0.019 0.000 0.656 214 A CB -0.267 18.729 19.000 -0.008 0.000 0.821 214 A HN 0.442 nan 8.150 nan 0.000 0.449 215 Q N -0.379 119.400 119.800 -0.035 0.000 2.084 215 Q HA -0.141 4.197 4.340 -0.004 0.000 0.202 215 Q C 2.088 178.039 176.000 -0.082 0.000 0.978 215 Q CA 0.938 56.711 55.803 -0.049 0.000 0.844 215 Q CB -0.534 28.185 28.738 -0.031 0.000 0.898 215 Q HN 0.542 nan 8.270 nan 0.000 0.426 216 L N 0.892 122.057 121.223 -0.097 0.000 1.990 216 L HA -0.164 4.174 4.340 -0.004 0.000 0.213 216 L C 2.512 179.276 176.870 -0.176 0.000 1.072 216 L CA 2.123 56.861 54.840 -0.170 0.000 0.755 216 L CB -1.235 40.674 42.059 -0.251 0.000 0.889 216 L HN 0.229 nan 8.230 nan 0.000 0.432 217 V N -1.402 118.430 119.914 -0.136 0.000 2.515 217 V HA -0.201 3.917 4.120 -0.004 0.000 0.250 217 V C 2.591 178.620 176.094 -0.108 0.000 1.058 217 V CA 1.897 64.126 62.300 -0.119 0.000 1.064 217 V CB -0.634 31.143 31.823 -0.078 0.000 0.675 217 V HN 0.413 nan 8.190 nan 0.000 0.461 218 K N 1.708 122.051 120.400 -0.096 0.000 2.097 218 K HA -0.159 4.159 4.320 -0.004 0.000 0.205 218 K C 2.289 178.819 176.600 -0.116 0.000 1.050 218 K CA 2.171 58.404 56.287 -0.090 0.000 0.938 218 K CB -0.559 31.896 32.500 -0.075 0.000 0.718 218 K HN 0.563 nan 8.250 nan 0.000 0.442 219 R N 0.205 120.620 120.500 -0.140 0.000 2.090 219 R HA 0.100 4.438 4.340 -0.004 0.000 0.228 219 R C 1.984 178.183 176.300 -0.169 0.000 1.110 219 R CA 1.335 57.325 56.100 -0.183 0.000 0.973 219 R CB -0.485 29.686 30.300 -0.215 0.000 0.869 219 R HN 0.303 nan 8.270 nan 0.000 0.440 220 L N -0.148 120.981 121.223 -0.157 0.000 2.109 220 L HA -0.068 4.270 4.340 -0.004 0.000 0.207 220 L C 2.010 178.787 176.870 -0.155 0.000 1.086 220 L CA 1.666 56.410 54.840 -0.159 0.000 0.760 220 L CB -0.461 41.493 42.059 -0.176 0.000 0.910 220 L HN 0.309 nan 8.230 nan 0.000 0.437 221 T N -1.043 113.432 114.554 -0.132 0.000 2.701 221 T HA -0.170 4.177 4.350 -0.004 0.000 0.263 221 T C 1.407 176.048 174.700 -0.100 0.000 1.040 221 T CA 1.425 63.458 62.100 -0.111 0.000 1.147 221 T CB -0.249 68.566 68.868 -0.087 0.000 0.865 221 T HN 0.253 nan 8.240 nan 0.000 0.426 222 D N 1.507 121.846 120.400 -0.101 0.000 2.190 222 D HA -0.036 4.601 4.640 -0.004 0.000 0.200 222 D C 1.914 178.160 176.300 -0.090 0.000 0.992 222 D CA 1.121 55.065 54.000 -0.093 0.000 0.854 222 D CB -0.275 40.461 40.800 -0.107 0.000 0.936 222 D HN 0.449 nan 8.370 nan 0.000 0.462 223 A N -0.147 122.612 122.820 -0.102 0.000 2.275 223 A HA 0.095 4.413 4.320 -0.004 0.000 0.212 223 A C 0.489 178.033 177.584 -0.066 0.000 1.201 223 A CA 0.534 52.524 52.037 -0.079 0.000 0.843 223 A CB 0.162 19.116 19.000 -0.077 0.000 0.873 223 A HN 0.060 nan 8.150 nan 0.000 0.492 224 D N -2.930 117.417 120.400 -0.089 0.000 2.835 224 D HA -0.187 4.451 4.640 -0.004 0.000 0.230 224 D C 0.644 176.848 176.300 -0.160 0.000 1.130 224 D CA 1.065 55.011 54.000 -0.090 0.000 0.738 224 D CB -1.329 39.448 40.800 -0.038 0.000 1.090 224 D HN 0.510 nan 8.370 nan 0.000 0.433 225 A N -0.670 121.977 122.820 -0.289 0.000 2.343 225 A HA 0.194 4.512 4.320 -0.004 0.000 0.223 225 A C 2.043 179.124 177.584 -0.839 0.000 1.214 225 A CA 0.286 51.897 52.037 -0.710 0.000 0.900 225 A CB 0.011 18.783 19.000 -0.380 0.000 0.942 225 A HN 0.286 nan 8.150 nan 0.000 0.507 226 M N 1.114 120.465 119.600 -0.414 0.000 2.175 226 M HA -0.131 4.347 4.480 -0.004 0.000 0.264 226 M C 2.131 178.294 176.300 -0.228 0.000 1.063 226 M CA 1.899 57.035 55.300 -0.273 0.000 1.119 226 M CB -0.888 31.619 32.600 -0.154 0.000 1.377 226 M HN 0.698 nan 8.290 nan 0.000 0.415 227 K N 0.425 120.704 120.400 -0.201 0.000 2.286 227 K HA -0.193 4.124 4.320 -0.004 0.000 0.203 227 K C 0.964 177.612 176.600 0.081 0.000 1.045 227 K CA 1.712 57.974 56.287 -0.042 0.000 0.935 227 K CB -0.675 31.833 32.500 0.013 0.000 0.737 227 K HN 0.518 nan 8.250 nan 0.000 0.460 228 Y N -0.350 120.004 120.300 0.089 0.000 2.636 228 Y HA 0.452 5.000 4.550 -0.004 0.000 0.260 228 Y C -0.526 175.450 175.900 0.127 0.000 1.177 228 Y CA -1.070 57.123 58.100 0.154 0.000 1.209 228 Y CB 0.006 38.512 38.460 0.076 0.000 1.166 228 Y HN -0.203 nan 8.280 nan 0.000 0.531 229 T N 2.602 117.186 114.554 0.051 0.000 2.841 229 T HA 0.583 4.931 4.350 -0.004 0.000 0.283 229 T C -0.493 174.251 174.700 0.072 0.000 1.000 229 T CA -0.440 61.699 62.100 0.064 0.000 0.977 229 T CB 1.928 70.766 68.868 -0.050 0.000 0.979 229 T HN 0.130 nan 8.240 nan 0.000 0.446 230 I N 2.414 123.046 120.570 0.103 0.000 2.359 230 I HA 0.443 4.610 4.170 -0.004 0.000 0.294 230 I C -0.499 175.672 176.117 0.089 0.000 0.987 230 I CA -0.989 60.365 61.300 0.091 0.000 1.225 230 I CB 1.631 39.699 38.000 0.113 0.000 1.366 230 I HN 0.237 nan 8.210 nan 0.000 0.466 231 V N 7.376 127.336 119.914 0.077 0.000 2.334 231 V HA 0.277 4.395 4.120 -0.004 0.000 0.281 231 V C -0.038 176.107 176.094 0.085 0.000 1.016 231 V CA -0.630 61.737 62.300 0.112 0.000 0.832 231 V CB 1.699 33.582 31.823 0.099 0.000 0.999 231 V HN 0.392 nan 8.190 nan 0.000 0.439 232 V N 4.156 124.116 119.914 0.077 0.000 2.370 232 V HA 0.470 4.588 4.120 -0.004 0.000 0.279 232 V C 0.360 176.486 176.094 0.053 0.000 1.029 232 V CA -0.125 62.203 62.300 0.047 0.000 0.870 232 V CB 1.579 33.416 31.823 0.023 0.000 0.984 232 V HN 0.813 nan 8.190 nan 0.000 0.451 233 S N 4.236 119.969 115.700 0.055 0.000 2.640 233 S HA 0.750 5.218 4.470 -0.004 0.000 0.320 233 S C -0.229 174.403 174.600 0.054 0.000 1.097 233 S CA -0.266 57.972 58.200 0.064 0.000 1.092 233 S CB 0.834 64.079 63.200 0.075 0.000 0.988 233 S HN 1.063 nan 8.310 nan 0.000 0.470 234 A N 4.453 127.306 122.820 0.055 0.000 2.293 234 A HA 0.689 5.007 4.320 -0.004 0.000 0.312 234 A C 0.483 178.109 177.584 0.070 0.000 1.309 234 A CA -0.609 51.467 52.037 0.065 0.000 0.839 234 A CB 0.433 19.479 19.000 0.076 0.000 1.155 234 A HN 0.831 nan 8.150 nan 0.000 0.501 235 T N -0.774 113.822 114.554 0.069 0.000 2.892 235 T HA 0.635 4.983 4.350 -0.004 0.000 0.280 235 T C 1.573 176.314 174.700 0.067 0.000 1.004 235 T CA 0.046 62.187 62.100 0.067 0.000 0.950 235 T CB 0.835 69.740 68.868 0.061 0.000 1.309 235 T HN 1.044 nan 8.240 nan 0.000 0.592 236 A N 0.828 123.685 122.820 0.061 0.000 1.948 236 A HA -0.091 4.227 4.320 -0.004 0.000 0.220 236 A C 2.461 180.077 177.584 0.054 0.000 1.177 236 A CA 2.423 54.494 52.037 0.057 0.000 0.636 236 A CB -1.503 17.527 19.000 0.050 0.000 0.815 236 A HN 1.098 nan 8.150 nan 0.000 0.449 237 S N -0.586 115.144 115.700 0.050 0.000 2.528 237 S HA 0.050 4.518 4.470 -0.004 0.000 0.219 237 S C -0.060 174.571 174.600 0.052 0.000 0.985 237 S CA -0.023 58.204 58.200 0.045 0.000 0.914 237 S CB -0.284 62.938 63.200 0.038 0.000 0.776 237 S HN 0.415 nan 8.310 nan 0.000 0.526 238 D N 2.910 123.348 120.400 0.063 0.000 2.345 238 D HA 0.540 5.178 4.640 -0.004 0.000 0.247 238 D C 0.352 176.705 176.300 0.089 0.000 1.108 238 D CA 0.140 54.185 54.000 0.077 0.000 0.894 238 D CB 1.135 41.986 40.800 0.084 0.000 1.203 238 D HN 0.424 nan 8.370 nan 0.000 0.430 239 A N 1.577 124.454 122.820 0.096 0.000 2.555 239 A HA 0.293 4.611 4.320 -0.004 0.000 0.233 239 A C 1.527 179.190 177.584 0.132 0.000 1.060 239 A CA 0.443 52.539 52.037 0.098 0.000 0.759 239 A CB 0.111 19.170 19.000 0.098 0.000 0.995 239 A HN 0.649 nan 8.150 nan 0.000 0.506 240 A N 3.463 126.349 122.820 0.110 0.000 1.903 240 A HA -0.113 4.205 4.320 -0.004 0.000 0.219 240 A C -0.062 177.653 177.584 0.218 0.000 1.191 240 A CA 2.236 54.356 52.037 0.139 0.000 0.638 240 A CB -1.797 17.258 19.000 0.092 0.000 0.823 240 A HN 0.656 nan 8.150 nan 0.000 0.451 241 P HA -0.142 nan 4.420 nan 0.000 0.216 241 P C 1.354 178.976 177.300 0.536 0.000 1.150 241 P CA 0.976 64.286 63.100 0.349 0.000 0.843 241 P CB -0.142 31.664 31.700 0.176 0.000 0.787 242 L N -0.992 120.474 121.223 0.405 0.000 2.072 242 L HA -0.174 4.164 4.340 -0.004 0.000 0.205 242 L C 2.652 179.652 176.870 0.217 0.000 1.079 242 L CA 1.449 56.461 54.840 0.286 0.000 0.752 242 L CB -1.088 41.092 42.059 0.201 0.000 0.906 242 L HN -0.009 nan 8.230 nan 0.000 0.436 243 Q N -0.872 119.058 119.800 0.216 0.000 2.124 243 Q HA -0.255 4.082 4.340 -0.004 0.000 0.202 243 Q C 2.163 178.294 176.000 0.219 0.000 0.977 243 Q CA 1.886 57.797 55.803 0.180 0.000 0.850 243 Q CB -0.486 28.354 28.738 0.170 0.000 0.901 243 Q HN 0.516 nan 8.270 nan 0.000 0.429 244 Y N 1.549 121.956 120.300 0.180 0.000 2.128 244 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 244 Y C 2.041 178.104 175.900 0.271 0.000 1.154 244 Y CA 1.437 59.666 58.100 0.214 0.000 1.149 244 Y CB -0.305 38.291 38.460 0.226 0.000 0.976 244 Y HN 0.080 nan 8.280 nan 0.000 0.505 245 L N 0.519 121.858 121.223 0.194 0.000 2.156 245 L HA 0.061 4.399 4.340 -0.004 0.000 0.208 245 L C 2.503 179.421 176.870 0.080 0.000 1.095 245 L CA 1.664 56.559 54.840 0.091 0.000 0.770 245 L CB -1.053 41.088 42.059 0.135 0.000 0.914 245 L HN 0.314 nan 8.230 nan 0.000 0.439 246 A N 0.413 123.261 122.820 0.046 0.000 1.917 246 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 246 A C 0.001 177.570 177.584 -0.026 0.000 1.182 246 A CA 2.104 54.149 52.037 0.013 0.000 0.633 246 A CB -2.034 16.982 19.000 0.027 0.000 0.819 246 A HN 0.405 nan 8.150 nan 0.000 0.448 247 P HA -0.162 nan 4.420 nan 0.000 0.215 247 P C 0.848 177.980 177.300 -0.280 0.000 1.153 247 P CA 1.333 64.287 63.100 -0.244 0.000 0.853 247 P CB -0.232 31.038 31.700 -0.715 0.000 0.788 248 Y N -0.955 119.259 120.300 -0.143 0.000 2.293 248 Y HA -0.074 4.474 4.550 -0.004 0.000 0.291 248 Y C 2.554 178.419 175.900 -0.058 0.000 1.137 248 Y CA 1.059 59.081 58.100 -0.131 0.000 1.202 248 Y CB -1.170 37.158 38.460 -0.221 0.000 0.990 248 Y HN -0.078 nan 8.280 nan 0.000 0.537 249 S N -0.134 115.612 115.700 0.077 0.000 2.371 249 S HA -0.106 4.362 4.470 -0.004 0.000 0.224 249 S C 2.434 177.061 174.600 0.045 0.000 1.029 249 S CA 1.029 59.252 58.200 0.038 0.000 0.978 249 S CB -0.874 62.327 63.200 0.002 0.000 0.833 249 S HN 0.648 nan 8.310 nan 0.000 0.466 250 G N 0.376 109.207 108.800 0.051 0.000 2.446 250 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.217 250 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.217 250 G C 1.751 176.703 174.900 0.087 0.000 1.168 250 G CA 1.125 46.260 45.100 0.058 0.000 0.771 250 G HN 0.574 nan 8.290 nan 0.000 0.551 251 C N 0.529 119.903 119.300 0.123 0.000 2.398 251 C HA -0.085 4.373 4.460 -0.004 0.000 0.276 251 C C 3.313 178.369 174.990 0.110 0.000 1.222 251 C CA 1.868 60.965 59.018 0.131 0.000 1.746 251 C CB -1.033 26.773 27.740 0.110 0.000 2.039 251 C HN 0.376 nan 8.230 nan 0.000 0.470 252 S N 0.305 116.059 115.700 0.090 0.000 2.356 252 S HA -0.182 4.286 4.470 -0.004 0.000 0.223 252 S C 1.760 176.415 174.600 0.091 0.000 1.032 252 S CA 2.070 60.317 58.200 0.079 0.000 1.005 252 S CB -0.380 62.852 63.200 0.052 0.000 0.867 252 S HN 0.656 nan 8.310 nan 0.000 0.449 253 M N 0.828 120.478 119.600 0.083 0.000 2.108 253 M HA -0.095 4.383 4.480 -0.004 0.000 0.261 253 M C 2.494 178.933 176.300 0.231 0.000 1.066 253 M CA 1.641 56.999 55.300 0.097 0.000 1.107 253 M CB -1.017 31.633 32.600 0.085 0.000 1.356 253 M HN 0.464 nan 8.290 nan 0.000 0.406 254 G N 0.052 108.990 108.800 0.231 0.000 2.422 254 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.218 254 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.218 254 G C 1.335 176.404 174.900 0.282 0.000 1.146 254 G CA 0.643 45.919 45.100 0.293 0.000 0.769 254 G HN 0.510 nan 8.290 nan 0.000 0.547 255 E N -0.752 119.558 120.200 0.184 0.000 2.268 255 E HA -0.107 4.241 4.350 -0.004 0.000 0.195 255 E C 1.863 178.529 176.600 0.111 0.000 0.995 255 E CA 0.455 56.934 56.400 0.132 0.000 0.836 255 E CB -0.165 29.591 29.700 0.094 0.000 0.763 255 E HN 0.677 nan 8.360 nan 0.000 0.491 256 Y N 0.423 120.711 120.300 -0.020 0.000 2.114 256 Y HA -0.263 4.285 4.550 -0.004 0.000 0.284 256 Y C 1.719 177.512 175.900 -0.178 0.000 1.143 256 Y CA 1.640 59.644 58.100 -0.161 0.000 1.135 256 Y CB -0.436 37.829 38.460 -0.324 0.000 0.980 256 Y HN -0.078 nan 8.280 nan 0.000 0.499 257 F N 0.501 120.448 119.950 -0.004 0.000 2.126 257 F HA -0.219 4.306 4.527 -0.004 0.000 0.299 257 F C 2.818 178.528 175.800 -0.150 0.000 1.096 257 F CA 1.939 59.873 58.000 -0.110 0.000 1.255 257 F CB -0.633 38.402 39.000 0.058 0.000 0.997 257 F HN -0.035 nan 8.300 nan 0.000 0.479 258 R N 0.464 121.035 120.500 0.118 0.000 2.091 258 R HA -0.181 4.157 4.340 -0.004 0.000 0.238 258 R C 0.911 177.197 176.300 -0.025 0.000 1.136 258 R CA 2.018 58.141 56.100 0.039 0.000 0.959 258 R CB -0.337 30.005 30.300 0.071 0.000 0.856 258 R HN 0.192 nan 8.270 nan 0.000 0.437 259 D N -0.525 119.840 120.400 -0.060 0.000 2.349 259 D HA 0.051 4.689 4.640 -0.004 0.000 0.214 259 D C -0.132 176.092 176.300 -0.128 0.000 1.063 259 D CA 0.340 54.309 54.000 -0.052 0.000 0.847 259 D CB 0.274 41.060 40.800 -0.024 0.000 0.933 259 D HN 0.133 nan 8.370 nan 0.000 0.513 260 N N 0.059 118.629 118.700 -0.216 0.000 2.541 260 N HA 0.182 4.920 4.740 -0.004 0.000 0.297 260 N C 0.711 176.124 175.510 -0.162 0.000 1.503 260 N CA -0.035 52.867 53.050 -0.247 0.000 0.919 260 N CB 1.307 39.510 38.487 -0.474 0.000 1.305 260 N HN 0.035 nan 8.380 nan 0.000 0.501 261 G N 1.093 109.818 108.800 -0.124 0.000 2.233 261 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.270 261 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.270 261 G C 0.147 174.946 174.900 -0.169 0.000 1.011 261 G CA 0.863 45.890 45.100 -0.122 0.000 0.762 261 G HN 0.340 nan 8.290 nan 0.000 0.511 262 K N -1.083 119.218 120.400 -0.166 0.000 2.306 262 K HA 0.727 5.045 4.320 -0.004 0.000 0.236 262 K C -0.413 176.032 176.600 -0.257 0.000 1.013 262 K CA -0.944 55.295 56.287 -0.080 0.000 0.857 262 K CB 1.132 33.800 32.500 0.280 0.000 1.214 262 K HN 0.389 nan 8.250 nan 0.000 0.449 263 H N -0.495 118.671 119.070 0.160 0.000 2.495 263 H HA 0.667 5.221 4.556 -0.004 0.000 0.348 263 H C -1.119 174.216 175.328 0.011 0.000 1.113 263 H CA -0.831 55.252 56.048 0.059 0.000 1.195 263 H CB 1.993 31.738 29.762 -0.028 0.000 1.521 263 H HN 0.624 nan 8.280 nan 0.000 0.509 264 A N 2.441 125.319 122.820 0.096 0.000 2.469 264 A HA 0.687 5.005 4.320 -0.004 0.000 0.299 264 A C -1.678 175.906 177.584 0.001 0.000 1.098 264 A CA -0.698 51.326 52.037 -0.022 0.000 0.737 264 A CB 1.468 20.458 19.000 -0.017 0.000 1.312 264 A HN 0.535 nan 8.150 nan 0.000 0.414 265 L N 1.472 122.679 121.223 -0.027 0.000 2.409 265 L HA 0.789 5.127 4.340 -0.004 0.000 0.272 265 L C -1.267 175.569 176.870 -0.057 0.000 0.980 265 L CA -0.357 54.465 54.840 -0.029 0.000 0.826 265 L CB 1.411 43.459 42.059 -0.019 0.000 1.268 265 L HN 0.704 nan 8.230 nan 0.000 0.407 266 I N 5.255 125.749 120.570 -0.126 0.000 2.466 266 I HA 0.538 4.705 4.170 -0.004 0.000 0.289 266 I C -1.272 174.585 176.117 -0.434 0.000 1.026 266 I CA -0.592 60.535 61.300 -0.287 0.000 1.078 266 I CB 1.506 39.284 38.000 -0.369 0.000 1.249 266 I HN 0.614 nan 8.210 nan 0.000 0.429 267 I N 7.781 128.099 120.570 -0.420 0.000 2.377 267 I HA 0.276 4.444 4.170 -0.004 0.000 0.293 267 I C -1.163 174.586 176.117 -0.613 0.000 0.987 267 I CA -0.138 60.930 61.300 -0.387 0.000 1.185 267 I CB 1.321 39.249 38.000 -0.120 0.000 1.341 267 I HN 0.352 nan 8.210 nan 0.000 0.455 268 Y N 3.928 124.098 120.300 -0.217 0.000 2.587 268 Y HA 0.388 4.936 4.550 -0.003 0.000 0.328 268 Y C -0.264 175.490 175.900 -0.243 0.000 0.980 268 Y CA -0.741 57.207 58.100 -0.253 0.000 1.272 268 Y CB 0.816 39.143 38.460 -0.222 0.000 1.094 268 Y HN 0.395 nan 8.280 nan 0.000 0.503 269 D N 3.677 123.948 120.400 -0.215 0.000 2.464 269 D HA 0.187 4.824 4.640 -0.004 0.000 0.243 269 D C -1.227 175.026 176.300 -0.078 0.000 1.104 269 D CA -0.356 53.553 54.000 -0.151 0.000 0.883 269 D CB 0.502 41.167 40.800 -0.225 0.000 1.050 269 D HN 0.686 nan 8.370 nan 0.000 0.524 270 D N 0.414 120.803 120.400 -0.018 0.000 2.523 270 D HA 0.257 4.895 4.640 -0.004 0.000 0.236 270 D C 0.797 177.084 176.300 -0.022 0.000 1.094 270 D CA -0.729 53.261 54.000 -0.017 0.000 0.942 270 D CB 1.197 41.999 40.800 0.003 0.000 1.447 270 D HN 0.094 nan 8.370 nan 0.000 0.479 271 L N 0.324 121.497 121.223 -0.083 0.000 2.492 271 L HA 0.048 4.386 4.340 -0.004 0.000 0.223 271 L C 1.753 178.615 176.870 -0.013 0.000 1.132 271 L CA 0.175 54.935 54.840 -0.134 0.000 0.850 271 L CB -0.321 41.418 42.059 -0.533 0.000 0.966 271 L HN 0.405 nan 8.230 nan 0.000 0.454 272 S N 0.488 116.188 115.700 -0.001 0.000 2.348 272 S HA -0.172 4.295 4.470 -0.004 0.000 0.221 272 S C 1.974 176.657 174.600 0.138 0.000 1.033 272 S CA 1.418 59.659 58.200 0.069 0.000 1.010 272 S CB -0.041 63.195 63.200 0.061 0.000 0.891 272 S HN 0.382 nan 8.310 nan 0.000 0.442 273 K N 0.903 121.369 120.400 0.111 0.000 2.148 273 K HA -0.047 4.271 4.320 -0.004 0.000 0.204 273 K C 2.446 179.141 176.600 0.158 0.000 1.050 273 K CA 0.711 57.074 56.287 0.127 0.000 0.942 273 K CB -0.122 32.433 32.500 0.092 0.000 0.724 273 K HN 0.336 nan 8.250 nan 0.000 0.446 274 Q N 0.696 120.588 119.800 0.153 0.000 2.050 274 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 274 Q C 2.070 178.238 176.000 0.280 0.000 0.980 274 Q CA 1.660 57.578 55.803 0.192 0.000 0.840 274 Q CB -0.096 28.726 28.738 0.140 0.000 0.898 274 Q HN 0.324 nan 8.270 nan 0.000 0.424 275 A N 0.080 123.078 122.820 0.296 0.000 1.908 275 A HA -0.150 4.168 4.320 -0.004 0.000 0.218 275 A C 2.236 180.107 177.584 0.479 0.000 1.181 275 A CA 1.635 53.879 52.037 0.346 0.000 0.627 275 A CB -0.788 18.328 19.000 0.193 0.000 0.818 275 A HN 0.306 nan 8.150 nan 0.000 0.445 276 V N -0.234 119.916 119.914 0.394 0.000 2.392 276 V HA -0.269 3.849 4.120 -0.004 0.000 0.249 276 V C 2.992 179.205 176.094 0.197 0.000 1.059 276 V CA 2.009 64.476 62.300 0.278 0.000 1.051 276 V CB -1.192 30.745 31.823 0.190 0.000 0.658 276 V HN 0.626 nan 8.190 nan 0.000 0.455 277 A N -1.180 121.776 122.820 0.227 0.000 1.968 277 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 277 A C 2.152 179.888 177.584 0.254 0.000 1.169 277 A CA 1.652 53.816 52.037 0.212 0.000 0.638 277 A CB -0.603 18.536 19.000 0.233 0.000 0.812 277 A HN 0.626 nan 8.150 nan 0.000 0.446 278 Y N 0.487 120.904 120.300 0.194 0.000 2.243 278 Y HA -0.078 4.471 4.550 -0.002 0.000 0.293 278 Y C 2.374 178.327 175.900 0.089 0.000 1.124 278 Y CA 1.597 59.785 58.100 0.146 0.000 1.159 278 Y CB -0.517 38.094 38.460 0.252 0.000 1.008 278 Y HN 0.314 nan 8.280 nan 0.000 0.527 279 R N 0.426 120.940 120.500 0.022 0.000 2.103 279 R HA -0.274 4.064 4.340 -0.004 0.000 0.242 279 R C 2.437 178.659 176.300 -0.131 0.000 1.142 279 R CA 2.126 58.157 56.100 -0.115 0.000 0.960 279 R CB -0.425 29.825 30.300 -0.083 0.000 0.858 279 R HN 0.588 nan 8.270 nan 0.000 0.439 280 Q N 0.273 120.044 119.800 -0.049 0.000 1.975 280 Q HA -0.258 4.080 4.340 -0.004 0.000 0.205 280 Q C 2.229 178.186 176.000 -0.072 0.000 0.990 280 Q CA 2.231 58.007 55.803 -0.046 0.000 0.845 280 Q CB -0.194 28.545 28.738 0.002 0.000 0.913 280 Q HN 0.442 nan 8.270 nan 0.000 0.420 281 M N -0.181 119.382 119.600 -0.061 0.000 2.106 281 M HA -0.231 4.247 4.480 -0.004 0.000 0.259 281 M C 2.336 178.548 176.300 -0.146 0.000 1.068 281 M CA 2.038 57.281 55.300 -0.095 0.000 1.100 281 M CB -0.208 32.331 32.600 -0.102 0.000 1.351 281 M HN 0.288 nan 8.290 nan 0.000 0.404 282 S N 0.204 115.758 115.700 -0.243 0.000 2.368 282 S HA -0.099 4.369 4.470 -0.004 0.000 0.224 282 S C 1.704 176.206 174.600 -0.165 0.000 1.029 282 S CA 1.170 59.208 58.200 -0.270 0.000 0.988 282 S CB -0.360 62.526 63.200 -0.524 0.000 0.838 282 S HN 0.569 nan 8.310 nan 0.000 0.462 283 L N 0.805 121.940 121.223 -0.146 0.000 2.109 283 L HA 0.011 4.349 4.340 -0.004 0.000 0.207 283 L C 2.227 179.052 176.870 -0.074 0.000 1.086 283 L CA 0.836 55.617 54.840 -0.099 0.000 0.760 283 L CB -0.509 41.494 42.059 -0.093 0.000 0.910 283 L HN 0.317 nan 8.230 nan 0.000 0.437 284 L N -0.559 120.620 121.223 -0.073 0.000 2.291 284 L HA -0.119 4.219 4.340 -0.004 0.000 0.214 284 L C 2.016 178.854 176.870 -0.052 0.000 1.120 284 L CA 0.620 55.426 54.840 -0.056 0.000 0.799 284 L CB -0.282 41.746 42.059 -0.052 0.000 0.925 284 L HN 0.245 nan 8.230 nan 0.000 0.446 285 L N 0.210 121.395 121.223 -0.063 0.000 2.675 285 L HA 0.062 4.400 4.340 -0.004 0.000 0.239 285 L C 0.540 177.385 176.870 -0.042 0.000 1.151 285 L CA -0.112 54.697 54.840 -0.051 0.000 0.905 285 L CB -0.184 41.840 42.059 -0.059 0.000 1.057 285 L HN 0.292 nan 8.230 nan 0.000 0.435 286 R N -0.592 119.882 120.500 -0.044 0.000 3.875 286 R HA -0.183 4.155 4.340 -0.004 0.000 0.321 286 R C -0.142 176.138 176.300 -0.034 0.000 1.196 286 R CA 0.584 56.663 56.100 -0.035 0.000 0.868 286 R CB -2.373 27.912 30.300 -0.024 0.000 1.333 286 R HN 0.398 nan 8.270 nan 0.000 0.522 287 R N 1.601 122.074 120.500 -0.045 0.000 2.248 287 R HA 0.242 4.580 4.340 -0.004 0.000 0.328 287 R C -2.032 174.244 176.300 -0.040 0.000 1.067 287 R CA -1.641 54.436 56.100 -0.039 0.000 0.924 287 R CB 0.500 30.773 30.300 -0.045 0.000 1.013 287 R HN -0.114 nan 8.270 nan 0.000 0.454 288 P HA -0.034 nan 4.420 nan 0.000 0.262 288 P C -2.156 175.132 177.300 -0.019 0.000 1.182 288 P CA -0.674 62.414 63.100 -0.020 0.000 0.761 288 P CB 0.054 31.748 31.700 -0.009 0.000 0.795 289 P HA 0.147 nan 4.420 nan 0.000 0.270 289 P C 0.196 177.500 177.300 0.007 0.000 1.223 289 P CA 0.179 63.268 63.100 -0.019 0.000 0.785 289 P CB 0.866 32.545 31.700 -0.035 0.000 0.923 290 G N 0.765 109.588 108.800 0.039 0.000 3.257 290 G HA2 0.375 4.333 3.960 -0.004 0.000 0.205 290 G HA3 0.375 4.333 3.960 -0.004 0.000 0.205 290 G C -0.667 174.261 174.900 0.048 0.000 1.234 290 G CA -0.920 44.209 45.100 0.048 0.000 0.918 290 G HN 0.566 nan 8.290 nan 0.000 0.602 291 R N 0.451 120.957 120.500 0.010 0.000 2.537 291 R HA 0.043 4.381 4.340 -0.004 0.000 0.281 291 R C 0.135 176.477 176.300 0.070 0.000 0.988 291 R CA 1.045 57.075 56.100 -0.116 0.000 1.077 291 R CB -0.209 29.780 30.300 -0.517 0.000 0.932 291 R HN 0.694 nan 8.270 nan 0.000 0.409 292 E N 2.499 122.728 120.200 0.048 0.000 2.604 292 E HA -0.360 3.988 4.350 -0.004 0.000 0.255 292 E C 0.453 177.086 176.600 0.055 0.000 1.164 292 E CA 0.566 57.054 56.400 0.147 0.000 0.737 292 E CB -1.030 28.881 29.700 0.351 0.000 1.317 292 E HN 0.865 nan 8.360 nan 0.000 0.417 293 A N -2.910 119.917 122.820 0.011 0.000 3.737 293 A HA -0.323 3.995 4.320 -0.004 0.000 0.260 293 A C 0.310 177.839 177.584 -0.092 0.000 1.021 293 A CA 1.609 53.596 52.037 -0.083 0.000 1.356 293 A CB -1.855 17.046 19.000 -0.165 0.000 1.043 293 A HN 0.423 nan 8.150 nan 0.000 0.877 294 Y N 0.580 120.924 120.300 0.074 0.000 2.385 294 Y HA 0.420 4.969 4.550 -0.003 0.000 0.346 294 Y C -1.510 174.418 175.900 0.047 0.000 1.270 294 Y CA -1.010 57.133 58.100 0.072 0.000 1.472 294 Y CB 0.026 38.592 38.460 0.176 0.000 1.354 294 Y HN 0.205 nan 8.280 nan 0.000 0.611 295 P HA 0.069 nan 4.420 nan 0.000 0.274 295 P C 0.534 177.957 177.300 0.206 0.000 1.246 295 P CA -0.037 63.122 63.100 0.097 0.000 0.795 295 P CB 0.666 32.334 31.700 -0.053 0.000 1.006 296 G N 0.835 109.735 108.800 0.165 0.000 2.498 296 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.219 296 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.219 296 G C 0.466 175.505 174.900 0.232 0.000 1.119 296 G CA 0.580 45.788 45.100 0.181 0.000 0.766 296 G HN 0.633 nan 8.290 nan 0.000 0.552 297 D N -0.297 120.269 120.400 0.276 0.000 2.501 297 D HA 0.107 4.745 4.640 -0.004 0.000 0.226 297 D C 1.656 178.163 176.300 0.345 0.000 1.198 297 D CA -0.518 53.680 54.000 0.331 0.000 0.830 297 D CB -0.011 41.001 40.800 0.353 0.000 1.014 297 D HN 0.018 nan 8.370 nan 0.000 0.496 298 V N 0.091 120.193 119.914 0.314 0.000 2.453 298 V HA -0.228 3.890 4.120 -0.004 0.000 0.252 298 V C 1.801 177.916 176.094 0.035 0.000 1.068 298 V CA 1.758 64.161 62.300 0.172 0.000 1.070 298 V CB -0.763 31.099 31.823 0.065 0.000 0.664 298 V HN 0.334 nan 8.190 nan 0.000 0.461 299 F N 0.009 119.973 119.950 0.024 0.000 2.084 299 F HA -0.203 4.321 4.527 -0.004 0.000 0.296 299 F C 2.152 177.998 175.800 0.076 0.000 1.111 299 F CA 2.253 60.269 58.000 0.026 0.000 1.224 299 F CB -0.867 38.169 39.000 0.060 0.000 0.991 299 F HN 0.322 nan 8.300 nan 0.000 0.471 300 Y N 1.049 121.247 120.300 -0.170 0.000 2.241 300 Y HA -0.224 4.323 4.550 -0.004 0.000 0.286 300 Y C 2.154 177.891 175.900 -0.271 0.000 1.166 300 Y CA 1.657 59.602 58.100 -0.257 0.000 1.203 300 Y CB -0.927 37.529 38.460 -0.007 0.000 0.977 300 Y HN 0.310 nan 8.280 nan 0.000 0.529 301 L N -0.409 120.614 121.223 -0.334 0.000 2.012 301 L HA -0.243 4.095 4.340 -0.004 0.000 0.210 301 L C 2.063 178.659 176.870 -0.457 0.000 1.073 301 L CA 2.404 56.951 54.840 -0.488 0.000 0.748 301 L CB -0.746 40.979 42.059 -0.556 0.000 0.891 301 L HN 0.311 nan 8.230 nan 0.000 0.431 302 H N -1.530 117.348 119.070 -0.320 0.000 2.497 302 H HA 0.009 4.563 4.556 -0.003 0.000 0.282 302 H C 2.420 177.506 175.328 -0.403 0.000 1.003 302 H CA 0.767 56.600 56.048 -0.358 0.000 1.307 302 H CB 0.048 29.634 29.762 -0.293 0.000 1.437 302 H HN 0.559 nan 8.280 nan 0.000 0.544 303 S N 1.752 117.176 115.700 -0.459 0.000 2.356 303 S HA -0.242 4.226 4.470 -0.004 0.000 0.223 303 S C 2.128 176.588 174.600 -0.233 0.000 1.032 303 S CA 1.290 59.218 58.200 -0.454 0.000 1.005 303 S CB -0.195 62.530 63.200 -0.792 0.000 0.867 303 S HN 0.578 nan 8.310 nan 0.000 0.449 304 R N 0.644 120.980 120.500 -0.272 0.000 2.115 304 R HA 0.150 4.488 4.340 -0.004 0.000 0.226 304 R C 2.375 178.608 176.300 -0.113 0.000 1.100 304 R CA 1.066 57.059 56.100 -0.179 0.000 0.980 304 R CB -0.855 29.250 30.300 -0.325 0.000 0.875 304 R HN 0.435 nan 8.270 nan 0.000 0.445 305 L N 1.424 122.563 121.223 -0.140 0.000 2.012 305 L HA -0.095 4.243 4.340 -0.004 0.000 0.210 305 L C 2.076 178.846 176.870 -0.166 0.000 1.073 305 L CA 1.730 56.449 54.840 -0.203 0.000 0.748 305 L CB -0.216 41.534 42.059 -0.515 0.000 0.891 305 L HN 0.232 nan 8.230 nan 0.000 0.431 306 L N -1.139 119.989 121.223 -0.158 0.000 2.375 306 L HA 0.010 4.348 4.340 -0.004 0.000 0.215 306 L C 2.378 179.231 176.870 -0.029 0.000 1.108 306 L CA 0.281 55.071 54.840 -0.082 0.000 0.830 306 L CB -0.517 41.486 42.059 -0.093 0.000 0.959 306 L HN 0.217 nan 8.230 nan 0.000 0.457 307 E N 0.675 120.853 120.200 -0.036 0.000 2.265 307 E HA -0.175 4.173 4.350 -0.004 0.000 0.196 307 E C 1.950 178.552 176.600 0.002 0.000 0.996 307 E CA 0.804 57.199 56.400 -0.009 0.000 0.832 307 E CB 0.061 29.760 29.700 -0.002 0.000 0.756 307 E HN 0.470 nan 8.360 nan 0.000 0.491 308 R N 0.166 120.669 120.500 0.005 0.000 2.307 308 R HA 0.108 4.445 4.340 -0.004 0.000 0.199 308 R C 0.707 177.031 176.300 0.039 0.000 1.000 308 R CA 0.201 56.315 56.100 0.022 0.000 1.023 308 R CB 0.255 30.573 30.300 0.030 0.000 0.908 308 R HN -0.089 nan 8.270 nan 0.000 0.473 309 A N 1.260 124.105 122.820 0.042 0.000 2.309 309 A HA 0.669 4.986 4.320 -0.004 0.000 0.290 309 A C -0.305 177.297 177.584 0.031 0.000 1.206 309 A CA -0.130 51.937 52.037 0.049 0.000 0.850 309 A CB 0.544 19.579 19.000 0.059 0.000 1.118 309 A HN 0.262 nan 8.150 nan 0.000 0.523 310 A N 2.396 125.235 122.820 0.032 0.000 2.608 310 A HA 0.693 5.011 4.320 -0.004 0.000 0.292 310 A C -0.933 176.667 177.584 0.025 0.000 1.066 310 A CA -0.741 51.307 52.037 0.017 0.000 0.676 310 A CB 1.106 20.106 19.000 0.000 0.000 1.277 310 A HN 0.902 nan 8.150 nan 0.000 0.413 311 K N 1.808 122.217 120.400 0.016 0.000 2.307 311 K HA 0.653 4.971 4.320 -0.004 0.000 0.263 311 K C -0.640 175.964 176.600 0.008 0.000 0.973 311 K CA -0.314 55.990 56.287 0.029 0.000 0.846 311 K CB 0.606 33.124 32.500 0.030 0.000 1.100 311 K HN 0.617 nan 8.250 nan 0.000 0.438 312 M N 3.061 122.673 119.600 0.020 0.000 2.314 312 M HA 0.258 4.736 4.480 -0.004 0.000 0.342 312 M C 0.212 176.537 176.300 0.041 0.000 1.171 312 M CA -0.825 54.481 55.300 0.011 0.000 1.098 312 M CB 0.737 33.368 32.600 0.051 0.000 1.559 312 M HN 0.769 nan 8.290 nan 0.000 0.459 313 N N 0.820 119.548 118.700 0.046 0.000 2.364 313 N HA 0.126 4.864 4.740 -0.004 0.000 0.264 313 N C 0.093 175.671 175.510 0.113 0.000 1.263 313 N CA -0.304 52.790 53.050 0.073 0.000 0.959 313 N CB 0.410 38.934 38.487 0.062 0.000 1.204 313 N HN 0.390 nan 8.380 nan 0.000 0.550 314 D N -0.424 120.028 120.400 0.087 0.000 2.117 314 D HA -0.112 4.525 4.640 -0.004 0.000 0.197 314 D C 1.730 178.076 176.300 0.077 0.000 0.987 314 D CA 1.976 56.018 54.000 0.070 0.000 0.829 314 D CB -0.750 40.078 40.800 0.046 0.000 0.961 314 D HN 0.713 nan 8.370 nan 0.000 0.460 315 A N -0.451 122.434 122.820 0.108 0.000 2.076 315 A HA -0.156 4.162 4.320 -0.004 0.000 0.220 315 A C 1.627 179.223 177.584 0.019 0.000 1.160 315 A CA 1.014 53.097 52.037 0.076 0.000 0.653 315 A CB -0.606 18.469 19.000 0.125 0.000 0.801 315 A HN 0.197 nan 8.150 nan 0.000 0.455 316 F N -2.120 117.821 119.950 -0.015 0.000 2.678 316 F HA 0.400 4.925 4.527 -0.004 0.000 0.305 316 F C 1.747 177.526 175.800 -0.035 0.000 1.090 316 F CA 0.637 58.624 58.000 -0.022 0.000 1.272 316 F CB 0.981 39.971 39.000 -0.017 0.000 1.060 316 F HN 0.341 nan 8.300 nan 0.000 0.576 317 G N -1.019 107.841 108.800 0.100 0.000 2.421 317 G HA2 0.028 3.986 3.960 -0.004 0.000 0.188 317 G HA3 0.028 3.986 3.960 -0.004 0.000 0.188 317 G C 1.199 176.105 174.900 0.011 0.000 1.001 317 G CA -0.166 44.948 45.100 0.022 0.000 0.693 317 G HN 0.847 nan 8.290 nan 0.000 0.479 318 G N -0.394 108.430 108.800 0.040 0.000 2.179 318 G HA2 0.186 4.144 3.960 -0.004 0.000 0.260 318 G HA3 0.186 4.144 3.960 -0.004 0.000 0.260 318 G C 1.381 176.274 174.900 -0.010 0.000 0.977 318 G CA 1.122 46.246 45.100 0.040 0.000 0.641 318 G HN 2.025 nan 8.290 nan 0.000 0.533 319 G N -0.250 108.491 108.800 -0.099 0.000 2.634 319 G HA2 0.700 4.658 3.960 -0.004 0.000 0.255 319 G HA3 0.700 4.658 3.960 -0.004 0.000 0.255 319 G C 0.294 175.144 174.900 -0.083 0.000 1.205 319 G CA 1.093 46.037 45.100 -0.260 0.000 0.884 319 G HN 1.807 nan 8.290 nan 0.000 0.549 320 S N -1.304 114.368 115.700 -0.047 0.000 2.607 320 S HA 0.680 5.148 4.470 -0.004 0.000 0.273 320 S C -1.488 173.173 174.600 0.101 0.000 1.148 320 S CA -0.831 57.431 58.200 0.103 0.000 0.833 320 S CB 1.955 65.301 63.200 0.242 0.000 1.130 320 S HN 1.207 nan 8.310 nan 0.000 0.470 321 L N 1.086 122.360 121.223 0.086 0.000 2.438 321 L HA 0.763 5.101 4.340 -0.004 0.000 0.270 321 L C -1.049 175.854 176.870 0.055 0.000 0.972 321 L CA 0.190 55.078 54.840 0.079 0.000 0.831 321 L CB 2.100 44.210 42.059 0.084 0.000 1.273 321 L HN 0.920 nan 8.230 nan 0.000 0.405 322 T N 4.268 118.843 114.554 0.035 0.000 2.797 322 T HA 0.861 5.209 4.350 -0.004 0.000 0.279 322 T C -0.375 174.324 174.700 -0.002 0.000 0.991 322 T CA -0.223 61.886 62.100 0.016 0.000 0.979 322 T CB 1.468 70.336 68.868 -0.000 0.000 0.943 322 T HN 0.815 nan 8.240 nan 0.000 0.444 323 A N 3.255 126.083 122.820 0.014 0.000 2.340 323 A HA 0.849 5.166 4.320 -0.004 0.000 0.331 323 A C -0.655 176.935 177.584 0.010 0.000 1.140 323 A CA -0.786 51.258 52.037 0.012 0.000 0.801 323 A CB 0.699 19.783 19.000 0.140 0.000 1.234 323 A HN 0.856 nan 8.150 nan 0.000 0.469 324 L N 3.332 124.543 121.223 -0.021 0.000 2.470 324 L HA 0.316 4.654 4.340 -0.004 0.000 0.253 324 L C -2.464 174.426 176.870 0.034 0.000 1.163 324 L CA -1.706 53.136 54.840 0.003 0.000 0.932 324 L CB 1.480 43.532 42.059 -0.010 0.000 1.213 324 L HN 0.480 nan 8.230 nan 0.000 0.485 325 P HA 0.078 nan 4.420 nan 0.000 0.269 325 P C -0.459 176.848 177.300 0.011 0.000 1.215 325 P CA -0.040 63.115 63.100 0.091 0.000 0.780 325 P CB 1.723 33.406 31.700 -0.028 0.000 0.898 326 V N 4.049 123.957 119.914 -0.009 0.000 2.495 326 V HA 0.397 4.515 4.120 -0.004 0.000 0.298 326 V C 0.350 176.417 176.094 -0.043 0.000 1.031 326 V CA -0.557 61.735 62.300 -0.012 0.000 0.871 326 V CB 1.681 33.505 31.823 0.003 0.000 0.988 326 V HN 0.416 nan 8.190 nan 0.000 0.432 327 I N 3.444 123.998 120.570 -0.026 0.000 2.498 327 I HA 0.430 4.598 4.170 -0.004 0.000 0.290 327 I C -0.007 176.121 176.117 0.018 0.000 1.032 327 I CA -0.406 60.877 61.300 -0.029 0.000 1.073 327 I CB 2.161 40.128 38.000 -0.055 0.000 1.251 327 I HN 0.783 nan 8.210 nan 0.000 0.426 328 E N 4.648 124.865 120.200 0.027 0.000 2.227 328 E HA 0.381 4.729 4.350 -0.004 0.000 0.282 328 E C -0.425 176.212 176.600 0.061 0.000 1.015 328 E CA -0.385 56.045 56.400 0.050 0.000 0.823 328 E CB 1.142 30.873 29.700 0.051 0.000 1.081 328 E HN 0.696 nan 8.360 nan 0.000 0.396 329 T N 1.876 116.480 114.554 0.083 0.000 2.897 329 T HA 0.322 4.669 4.350 -0.004 0.000 0.278 329 T C -0.118 174.635 174.700 0.089 0.000 0.981 329 T CA -1.025 61.129 62.100 0.089 0.000 0.973 329 T CB 1.349 70.289 68.868 0.120 0.000 1.092 329 T HN 0.356 nan 8.240 nan 0.000 0.543 330 Q N 0.508 120.361 119.800 0.087 0.000 2.394 330 Q HA 0.534 4.872 4.340 -0.004 0.000 0.259 330 Q C 0.128 176.179 176.000 0.085 0.000 1.021 330 Q CA -0.219 55.634 55.803 0.082 0.000 0.805 330 Q CB 1.077 29.863 28.738 0.081 0.000 1.226 330 Q HN 1.250 nan 8.270 nan 0.000 0.476 331 A N 2.167 125.038 122.820 0.086 0.000 2.667 331 A HA -0.100 4.218 4.320 -0.004 0.000 0.298 331 A C 1.096 178.747 177.584 0.113 0.000 1.483 331 A CA 1.194 53.284 52.037 0.088 0.000 0.738 331 A CB -2.119 16.923 19.000 0.071 0.000 1.067 331 A HN 1.511 nan 8.150 nan 0.000 0.451 332 G N -0.837 108.057 108.800 0.155 0.000 2.166 332 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.260 332 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.260 332 G C 0.035 175.067 174.900 0.220 0.000 0.986 332 G CA 1.086 46.336 45.100 0.250 0.000 0.683 332 G HN 1.689 nan 8.290 nan 0.000 0.527 333 D N 0.699 121.168 120.400 0.115 0.000 2.563 333 D HA 0.417 5.055 4.640 -0.004 0.000 0.222 333 D C 1.958 178.224 176.300 -0.057 0.000 1.145 333 D CA 0.220 54.241 54.000 0.035 0.000 1.001 333 D CB 0.174 41.001 40.800 0.045 0.000 1.049 333 D HN 0.386 nan 8.370 nan 0.000 0.515 334 V N 0.412 120.185 119.914 -0.236 0.000 2.982 334 V HA -0.127 3.991 4.120 -0.004 0.000 0.265 334 V C 1.685 177.649 176.094 -0.216 0.000 1.122 334 V CA 1.113 63.169 62.300 -0.406 0.000 1.143 334 V CB -0.569 30.702 31.823 -0.920 0.000 0.726 334 V HN 0.276 nan 8.190 nan 0.000 0.507 335 S N -0.042 115.583 115.700 -0.124 0.000 2.556 335 S HA 0.573 5.041 4.470 -0.004 0.000 0.216 335 S C 1.130 175.725 174.600 -0.008 0.000 0.970 335 S CA 0.268 58.431 58.200 -0.063 0.000 0.912 335 S CB -0.000 63.174 63.200 -0.042 0.000 0.790 335 S HN 0.795 nan 8.310 nan 0.000 0.504 336 A N 0.632 123.456 122.820 0.007 0.000 2.366 336 A HA 0.395 4.713 4.320 -0.004 0.000 0.249 336 A C 0.902 178.546 177.584 0.100 0.000 1.084 336 A CA -0.306 51.770 52.037 0.066 0.000 0.794 336 A CB -0.168 18.876 19.000 0.074 0.000 1.034 336 A HN 0.373 nan 8.150 nan 0.000 0.491 337 Y N 1.812 122.121 120.300 0.015 0.000 1.967 337 Y HA -0.339 4.209 4.550 -0.003 0.000 0.260 337 Y C 1.693 177.601 175.900 0.013 0.000 1.181 337 Y CA 2.787 60.898 58.100 0.018 0.000 1.097 337 Y CB -0.740 37.743 38.460 0.038 0.000 0.934 337 Y HN 0.542 nan 8.280 nan 0.000 0.492 338 I N 0.221 120.642 120.570 -0.248 0.000 2.113 338 I HA -0.231 3.937 4.170 -0.004 0.000 0.238 338 I C -0.588 175.426 176.117 -0.170 0.000 1.070 338 I CA 1.929 63.015 61.300 -0.357 0.000 1.332 338 I CB -1.728 36.100 38.000 -0.285 0.000 1.044 338 I HN 0.208 nan 8.210 nan 0.000 0.402 339 P HA -0.235 nan 4.420 nan 0.000 0.217 339 P C 1.716 178.976 177.300 -0.066 0.000 1.162 339 P CA 2.715 65.773 63.100 -0.070 0.000 0.901 339 P CB -0.545 31.119 31.700 -0.061 0.000 0.793 340 T N -3.633 110.889 114.554 -0.053 0.000 2.788 340 T HA -0.165 4.183 4.350 -0.004 0.000 0.268 340 T C 1.695 176.388 174.700 -0.013 0.000 1.044 340 T CA 1.434 63.514 62.100 -0.032 0.000 1.139 340 T CB -1.219 67.642 68.868 -0.012 0.000 0.867 340 T HN -0.013 nan 8.240 nan 0.000 0.454 341 N N 1.528 120.207 118.700 -0.034 0.000 2.021 341 N HA -0.100 4.638 4.740 -0.004 0.000 0.198 341 N C 1.967 177.559 175.510 0.138 0.000 1.041 341 N CA 1.569 54.655 53.050 0.061 0.000 0.862 341 N CB -0.964 37.515 38.487 -0.013 0.000 1.048 341 N HN 0.388 nan 8.380 nan 0.000 0.427 342 V N 1.378 121.312 119.914 0.033 0.000 2.307 342 V HA -0.139 3.979 4.120 -0.004 0.000 0.245 342 V C 2.247 178.347 176.094 0.011 0.000 1.045 342 V CA 1.149 63.446 62.300 -0.005 0.000 1.024 342 V CB -0.530 31.230 31.823 -0.106 0.000 0.651 342 V HN 0.257 nan 8.190 nan 0.000 0.449 343 I N 1.544 122.114 120.570 -0.001 0.000 2.315 343 I HA -0.261 3.907 4.170 -0.004 0.000 0.251 343 I C 2.538 178.675 176.117 0.033 0.000 1.125 343 I CA 2.032 63.334 61.300 0.003 0.000 1.392 343 I CB -0.453 37.535 38.000 -0.019 0.000 1.065 343 I HN 0.507 nan 8.210 nan 0.000 0.424 344 S N 0.150 115.889 115.700 0.066 0.000 2.561 344 S HA 0.067 4.535 4.470 -0.004 0.000 0.225 344 S C 1.670 176.377 174.600 0.179 0.000 0.977 344 S CA 0.289 58.548 58.200 0.099 0.000 0.926 344 S CB -0.265 62.980 63.200 0.075 0.000 0.769 344 S HN 0.411 nan 8.310 nan 0.000 0.533 345 I N 1.803 122.470 120.570 0.161 0.000 2.556 345 I HA 0.055 4.222 4.170 -0.004 0.000 0.251 345 I C 1.642 177.790 176.117 0.053 0.000 1.105 345 I CA 0.800 62.169 61.300 0.114 0.000 1.436 345 I CB -0.402 37.612 38.000 0.024 0.000 1.139 345 I HN 0.388 nan 8.210 nan 0.000 0.438 346 T N -1.685 112.887 114.554 0.029 0.000 2.788 346 T HA 0.076 4.424 4.350 -0.004 0.000 0.287 346 T C 0.261 174.975 174.700 0.023 0.000 1.007 346 T CA -0.507 61.603 62.100 0.017 0.000 1.005 346 T CB 0.665 69.538 68.868 0.007 0.000 1.012 346 T HN 0.029 nan 8.240 nan 0.000 0.530 347 D N 1.102 121.514 120.400 0.020 0.000 3.060 347 D HA 0.436 5.074 4.640 -0.004 0.000 0.245 347 D C 0.909 177.219 176.300 0.018 0.000 1.274 347 D CA 0.473 54.484 54.000 0.018 0.000 0.864 347 D CB -0.449 40.360 40.800 0.015 0.000 1.073 347 D HN 1.011 nan 8.370 nan 0.000 0.473 348 G N 1.069 109.880 108.800 0.019 0.000 2.354 348 G HA2 0.167 4.125 3.960 -0.004 0.000 0.582 348 G HA3 0.167 4.125 3.960 -0.004 0.000 0.582 348 G C -1.679 173.236 174.900 0.025 0.000 1.316 348 G CA -0.956 44.157 45.100 0.022 0.000 0.995 348 G HN 0.170 nan 8.290 nan 0.000 0.573 349 Q N -0.869 118.952 119.800 0.035 0.000 2.472 349 Q HA 0.639 4.977 4.340 -0.004 0.000 0.281 349 Q C -1.687 174.358 176.000 0.075 0.000 0.997 349 Q CA -0.923 54.909 55.803 0.048 0.000 0.828 349 Q CB 1.690 30.452 28.738 0.041 0.000 1.443 349 Q HN 0.976 nan 8.270 nan 0.000 0.390 350 I N 2.462 123.085 120.570 0.088 0.000 2.359 350 I HA 0.330 4.498 4.170 -0.004 0.000 0.284 350 I C -0.843 175.379 176.117 0.175 0.000 1.018 350 I CA -0.779 60.584 61.300 0.105 0.000 1.173 350 I CB 0.879 38.918 38.000 0.065 0.000 1.326 350 I HN 0.485 nan 8.210 nan 0.000 0.462 351 F N 8.299 128.259 119.950 0.017 0.000 2.411 351 F HA 0.563 5.087 4.527 -0.004 0.000 0.355 351 F C -0.740 175.075 175.800 0.024 0.000 1.117 351 F CA -0.906 57.105 58.000 0.018 0.000 1.139 351 F CB 0.570 39.583 39.000 0.020 0.000 1.120 351 F HN 0.187 nan 8.300 nan 0.000 0.493 352 L N 5.533 126.588 121.223 -0.279 0.000 2.334 352 L HA 0.571 4.908 4.340 -0.004 0.000 0.275 352 L C -0.471 176.014 176.870 -0.642 0.000 1.036 352 L CA -0.741 53.873 54.840 -0.376 0.000 0.807 352 L CB 1.633 43.608 42.059 -0.140 0.000 1.231 352 L HN 0.539 nan 8.230 nan 0.000 0.438 353 E N -0.555 119.383 120.200 -0.436 0.000 2.314 353 E HA 0.206 4.554 4.350 -0.004 0.000 0.272 353 E C 0.092 176.642 176.600 -0.084 0.000 0.884 353 E CA -0.324 55.887 56.400 -0.314 0.000 0.753 353 E CB 2.401 31.902 29.700 -0.332 0.000 1.213 353 E HN 0.752 nan 8.360 nan 0.000 0.432 354 T N -1.091 113.458 114.554 -0.007 0.000 2.777 354 T HA -0.190 4.158 4.350 -0.004 0.000 0.266 354 T C 1.555 176.407 174.700 0.252 0.000 1.040 354 T CA 1.309 63.474 62.100 0.109 0.000 1.141 354 T CB -0.022 68.957 68.868 0.184 0.000 0.868 354 T HN 0.565 nan 8.240 nan 0.000 0.444 355 E N 1.053 121.359 120.200 0.176 0.000 2.070 355 E HA -0.150 4.198 4.350 -0.004 0.000 0.197 355 E C 2.250 178.929 176.600 0.131 0.000 1.004 355 E CA 1.291 57.789 56.400 0.163 0.000 0.805 355 E CB -0.323 29.435 29.700 0.098 0.000 0.744 355 E HN 0.588 nan 8.360 nan 0.000 0.451 356 L N -0.095 121.171 121.223 0.071 0.000 1.994 356 L HA -0.163 4.174 4.340 -0.004 0.000 0.208 356 L C 2.576 179.469 176.870 0.039 0.000 1.071 356 L CA 1.365 56.227 54.840 0.036 0.000 0.745 356 L CB -0.641 41.412 42.059 -0.010 0.000 0.892 356 L HN 0.215 nan 8.230 nan 0.000 0.431 357 F N 0.155 120.037 119.950 -0.114 0.000 2.087 357 F HA -0.352 4.174 4.527 -0.003 0.000 0.299 357 F C 2.227 177.888 175.800 -0.231 0.000 1.100 357 F CA 1.913 59.779 58.000 -0.223 0.000 1.226 357 F CB -0.360 38.420 39.000 -0.367 0.000 0.983 357 F HN -0.024 nan 8.300 nan 0.000 0.479 358 Y N -0.523 119.868 120.300 0.152 0.000 2.519 358 Y HA 0.041 4.588 4.550 -0.004 0.000 0.287 358 Y C 2.103 177.994 175.900 -0.016 0.000 1.128 358 Y CA 0.490 58.625 58.100 0.059 0.000 1.282 358 Y CB -0.280 38.262 38.460 0.137 0.000 1.027 358 Y HN -0.057 nan 8.280 nan 0.000 0.551 359 K N -0.412 120.053 120.400 0.107 0.000 2.439 359 K HA 0.019 4.337 4.320 -0.004 0.000 0.197 359 K C 1.390 177.984 176.600 -0.010 0.000 1.041 359 K CA 0.925 57.243 56.287 0.051 0.000 0.970 359 K CB -0.101 32.427 32.500 0.047 0.000 0.773 359 K HN 0.482 nan 8.250 nan 0.000 0.479 360 G N 0.771 109.520 108.800 -0.085 0.000 2.211 360 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.201 360 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.201 360 G C 0.085 174.894 174.900 -0.151 0.000 0.997 360 G CA -0.478 44.540 45.100 -0.136 0.000 0.652 360 G HN 0.113 nan 8.290 nan 0.000 0.500 361 I N 2.469 122.968 120.570 -0.118 0.000 2.278 361 I HA 0.306 4.474 4.170 -0.004 0.000 0.300 361 I C 0.574 176.609 176.117 -0.136 0.000 1.174 361 I CA 0.383 61.628 61.300 -0.091 0.000 1.347 361 I CB -0.748 37.229 38.000 -0.038 0.000 1.473 361 I HN 0.154 nan 8.210 nan 0.000 0.595 362 R N 6.979 127.376 120.500 -0.173 0.000 2.476 362 R HA 0.425 4.763 4.340 -0.004 0.000 0.305 362 R C -2.544 173.696 176.300 -0.101 0.000 0.965 362 R CA -1.778 54.217 56.100 -0.175 0.000 0.867 362 R CB 1.999 32.087 30.300 -0.354 0.000 1.176 362 R HN 0.235 nan 8.270 nan 0.000 0.447 363 P HA -0.029 nan 4.420 nan 0.000 0.264 363 P C -0.224 177.068 177.300 -0.013 0.000 1.193 363 P CA 0.035 63.124 63.100 -0.018 0.000 0.763 363 P CB 0.871 32.562 31.700 -0.015 0.000 0.810 364 A N 5.050 127.886 122.820 0.026 0.000 2.810 364 A HA 0.151 4.469 4.320 -0.004 0.000 0.247 364 A C 0.787 178.335 177.584 -0.061 0.000 1.576 364 A CA -0.358 51.680 52.037 0.003 0.000 1.294 364 A CB -1.425 17.624 19.000 0.082 0.000 0.976 364 A HN 0.513 nan 8.150 nan 0.000 0.631 365 I N 1.366 121.912 120.570 -0.040 0.000 2.452 365 I HA 0.010 4.178 4.170 -0.004 0.000 0.287 365 I C 0.569 176.666 176.117 -0.033 0.000 1.079 365 I CA -0.262 61.016 61.300 -0.035 0.000 1.387 365 I CB 0.505 38.505 38.000 0.001 0.000 1.404 365 I HN 0.378 nan 8.210 nan 0.000 0.522 366 N N 6.660 125.330 118.700 -0.050 0.000 2.406 366 N HA 0.089 4.827 4.740 -0.004 0.000 0.251 366 N C 0.693 176.254 175.510 0.086 0.000 1.069 366 N CA -0.097 52.962 53.050 0.015 0.000 0.947 366 N CB 1.570 40.061 38.487 0.006 0.000 1.111 366 N HN 0.400 nan 8.380 nan 0.000 0.497 367 V N 4.055 124.012 119.914 0.071 0.000 2.295 367 V HA -0.143 3.975 4.120 -0.004 0.000 0.246 367 V C 2.438 178.581 176.094 0.082 0.000 1.049 367 V CA 2.206 64.549 62.300 0.072 0.000 1.024 367 V CB -1.043 30.820 31.823 0.065 0.000 0.648 367 V HN 0.772 nan 8.190 nan 0.000 0.447 368 G N -0.234 108.618 108.800 0.087 0.000 2.469 368 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.220 368 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.220 368 G C 1.526 176.477 174.900 0.086 0.000 1.136 368 G CA 1.136 46.283 45.100 0.078 0.000 0.759 368 G HN 0.508 nan 8.290 nan 0.000 0.562 369 L N 0.353 121.655 121.223 0.132 0.000 2.556 369 L HA 0.237 4.575 4.340 -0.004 0.000 0.226 369 L C 1.061 178.004 176.870 0.122 0.000 1.089 369 L CA -0.193 54.724 54.840 0.130 0.000 0.864 369 L CB 0.309 42.503 42.059 0.225 0.000 1.067 369 L HN -0.002 nan 8.230 nan 0.000 0.477 370 S N -0.061 115.724 115.700 0.141 0.000 2.617 370 S HA 0.561 5.028 4.470 -0.004 0.000 0.269 370 S C -0.179 174.461 174.600 0.067 0.000 1.292 370 S CA -0.528 57.738 58.200 0.110 0.000 1.010 370 S CB 1.804 65.069 63.200 0.107 0.000 0.944 370 S HN 0.076 nan 8.310 nan 0.000 0.536 371 V N -1.162 118.783 119.914 0.052 0.000 3.258 371 V HA 0.875 4.993 4.120 -0.004 0.000 0.299 371 V C -0.712 175.400 176.094 0.030 0.000 1.376 371 V CA -0.954 61.367 62.300 0.035 0.000 1.063 371 V CB 1.651 33.490 31.823 0.027 0.000 1.103 371 V HN 0.743 nan 8.190 nan 0.000 0.451 372 S N -0.216 115.497 115.700 0.022 0.000 2.532 372 S HA 0.567 5.035 4.470 -0.004 0.000 0.299 372 S C 0.363 174.972 174.600 0.014 0.000 1.105 372 S CA -0.751 57.459 58.200 0.017 0.000 1.018 372 S CB 1.983 65.191 63.200 0.014 0.000 1.021 372 S HN 0.803 nan 8.310 nan 0.000 0.483 373 R N 2.993 123.500 120.500 0.013 0.000 2.299 373 R HA 0.139 4.477 4.340 -0.004 0.000 0.197 373 R C 1.091 177.396 176.300 0.008 0.000 0.971 373 R CA 0.471 56.578 56.100 0.011 0.000 1.030 373 R CB -0.007 30.301 30.300 0.014 0.000 0.932 373 R HN 0.513 nan 8.270 nan 0.000 0.477 374 V N -0.180 119.738 119.914 0.006 0.000 3.125 374 V HA 0.131 4.249 4.120 -0.004 0.000 0.249 374 V C 1.379 177.474 176.094 0.001 0.000 1.113 374 V CA 0.982 63.283 62.300 0.002 0.000 1.106 374 V CB 0.188 32.011 31.823 -0.001 0.000 0.768 374 V HN 0.621 nan 8.190 nan 0.000 0.468 375 G N 1.307 110.109 108.800 0.003 0.000 2.581 375 G HA2 -0.417 3.541 3.960 -0.004 0.000 0.291 375 G HA3 -0.417 3.541 3.960 -0.004 0.000 0.291 375 G C 1.181 176.081 174.900 -0.001 0.000 1.277 375 G CA 1.038 46.139 45.100 0.002 0.000 0.959 375 G HN 0.975 nan 8.290 nan 0.000 0.554 376 S N -0.011 115.688 115.700 -0.001 0.000 2.500 376 S HA 0.181 4.649 4.470 -0.004 0.000 0.239 376 S C 2.525 177.122 174.600 -0.006 0.000 0.989 376 S CA 1.686 59.884 58.200 -0.003 0.000 0.951 376 S CB -0.418 62.781 63.200 -0.002 0.000 0.759 376 S HN 2.077 nan 8.310 nan 0.000 0.523 377 A N 1.280 124.096 122.820 -0.006 0.000 2.070 377 A HA 0.381 4.699 4.320 -0.004 0.000 0.220 377 A C 2.269 179.843 177.584 -0.016 0.000 1.159 377 A CA 1.313 53.344 52.037 -0.009 0.000 0.656 377 A CB -1.000 17.995 19.000 -0.007 0.000 0.800 377 A HN 0.955 nan 8.150 nan 0.000 0.453 378 A N -1.346 121.464 122.820 -0.016 0.000 2.275 378 A HA 0.296 4.614 4.320 -0.004 0.000 0.212 378 A C 0.861 178.428 177.584 -0.028 0.000 1.201 378 A CA -0.093 51.928 52.037 -0.026 0.000 0.843 378 A CB -0.014 18.973 19.000 -0.022 0.000 0.873 378 A HN 0.620 nan 8.150 nan 0.000 0.492 379 Q N 0.405 120.194 119.800 -0.018 0.000 2.226 379 Q HA 0.432 4.770 4.340 -0.004 0.000 0.256 379 Q C 0.046 176.037 176.000 -0.015 0.000 0.962 379 Q CA -0.455 55.340 55.803 -0.014 0.000 0.887 379 Q CB 1.431 30.167 28.738 -0.004 0.000 1.282 379 Q HN 0.450 nan 8.270 nan 0.000 0.449 380 T N -1.592 112.955 114.554 -0.012 0.000 2.856 380 T HA 0.063 4.411 4.350 -0.004 0.000 0.306 380 T C 0.937 175.638 174.700 0.001 0.000 1.062 380 T CA -0.453 61.642 62.100 -0.008 0.000 1.083 380 T CB 0.906 69.773 68.868 -0.002 0.000 0.984 380 T HN 0.736 nan 8.240 nan 0.000 0.542 381 R N 1.660 122.161 120.500 0.003 0.000 2.103 381 R HA -0.124 4.214 4.340 -0.004 0.000 0.242 381 R C 2.498 178.809 176.300 0.019 0.000 1.142 381 R CA 2.050 58.155 56.100 0.009 0.000 0.960 381 R CB -1.229 29.076 30.300 0.008 0.000 0.858 381 R HN 0.852 nan 8.270 nan 0.000 0.439 382 A N 0.305 123.138 122.820 0.022 0.000 1.883 382 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 382 A C 2.172 179.781 177.584 0.043 0.000 1.186 382 A CA 1.909 53.968 52.037 0.036 0.000 0.624 382 A CB -0.596 18.423 19.000 0.032 0.000 0.822 382 A HN 0.524 nan 8.150 nan 0.000 0.444 383 M N -0.248 119.371 119.600 0.031 0.000 2.288 383 M HA 0.012 4.490 4.480 -0.004 0.000 0.266 383 M C 1.884 178.197 176.300 0.023 0.000 1.072 383 M CA 2.035 57.353 55.300 0.031 0.000 1.132 383 M CB -0.352 32.261 32.600 0.023 0.000 1.386 383 M HN 0.419 nan 8.290 nan 0.000 0.432 384 K N -0.289 120.120 120.400 0.016 0.000 2.026 384 K HA -0.233 4.085 4.320 -0.004 0.000 0.208 384 K C 1.992 178.598 176.600 0.011 0.000 1.048 384 K CA 1.993 58.286 56.287 0.009 0.000 0.929 384 K CB -0.261 32.242 32.500 0.006 0.000 0.713 384 K HN 0.517 nan 8.250 nan 0.000 0.439 385 Q N 0.054 119.866 119.800 0.020 0.000 2.173 385 Q HA -0.183 4.155 4.340 -0.004 0.000 0.208 385 Q C 2.079 178.087 176.000 0.013 0.000 0.989 385 Q CA 2.239 58.056 55.803 0.024 0.000 0.872 385 Q CB -0.078 28.689 28.738 0.049 0.000 0.909 385 Q HN 0.453 nan 8.270 nan 0.000 0.420 386 V N -4.597 115.331 119.914 0.024 0.000 3.125 386 V HA 0.276 4.393 4.120 -0.004 0.000 0.249 386 V C 1.541 177.625 176.094 -0.017 0.000 1.113 386 V CA 1.065 63.367 62.300 0.003 0.000 1.106 386 V CB 0.116 31.968 31.823 0.049 0.000 0.768 386 V HN 0.193 nan 8.190 nan 0.000 0.468 387 A N 0.668 123.485 122.820 -0.005 0.000 2.343 387 A HA 0.500 4.818 4.320 -0.004 0.000 0.223 387 A C 2.082 179.659 177.584 -0.012 0.000 1.214 387 A CA 0.691 52.722 52.037 -0.010 0.000 0.900 387 A CB -0.557 18.442 19.000 -0.000 0.000 0.942 387 A HN 0.620 nan 8.150 nan 0.000 0.507 388 G N 0.762 109.555 108.800 -0.012 0.000 2.550 388 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.222 388 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.222 388 G C 1.406 176.299 174.900 -0.013 0.000 1.113 388 G CA 2.094 47.188 45.100 -0.011 0.000 0.748 388 G HN 0.870 nan 8.290 nan 0.000 0.585 389 T N -3.586 110.957 114.554 -0.020 0.000 3.043 389 T HA 0.333 4.681 4.350 -0.004 0.000 0.272 389 T C 1.940 176.629 174.700 -0.019 0.000 0.990 389 T CA 0.581 62.670 62.100 -0.018 0.000 0.897 389 T CB 0.120 68.973 68.868 -0.025 0.000 1.111 389 T HN 0.141 nan 8.240 nan 0.000 0.529 390 M N 1.486 121.073 119.600 -0.022 0.000 2.080 390 M HA 0.003 4.481 4.480 -0.004 0.000 0.260 390 M C 2.340 178.636 176.300 -0.007 0.000 1.068 390 M CA 1.710 56.995 55.300 -0.025 0.000 1.109 390 M CB -0.177 32.406 32.600 -0.029 0.000 1.342 390 M HN 0.174 nan 8.290 nan 0.000 0.405 391 K N 0.187 120.588 120.400 0.002 0.000 2.009 391 K HA -0.169 4.149 4.320 -0.004 0.000 0.210 391 K C 1.811 178.425 176.600 0.023 0.000 1.049 391 K CA 1.734 58.030 56.287 0.015 0.000 0.929 391 K CB -0.311 32.199 32.500 0.016 0.000 0.714 391 K HN 0.424 nan 8.250 nan 0.000 0.440 392 L N 0.467 121.699 121.223 0.015 0.000 2.131 392 L HA -0.155 4.183 4.340 -0.004 0.000 0.210 392 L C 2.508 179.393 176.870 0.026 0.000 1.092 392 L CA 1.173 56.024 54.840 0.018 0.000 0.759 392 L CB -0.488 41.577 42.059 0.009 0.000 0.903 392 L HN 0.374 nan 8.230 nan 0.000 0.435 393 E N 0.691 120.902 120.200 0.019 0.000 2.058 393 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 393 E C 2.387 179.030 176.600 0.072 0.000 0.997 393 E CA 1.149 57.565 56.400 0.026 0.000 0.801 393 E CB 0.021 29.717 29.700 -0.007 0.000 0.746 393 E HN 0.452 nan 8.360 nan 0.000 0.450 394 L N -0.033 121.232 121.223 0.070 0.000 2.093 394 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 394 L C 2.577 179.553 176.870 0.178 0.000 1.085 394 L CA 0.858 55.782 54.840 0.141 0.000 0.755 394 L CB -0.396 41.714 42.059 0.083 0.000 0.904 394 L HN 0.192 nan 8.230 nan 0.000 0.435 395 A N -0.851 122.027 122.820 0.097 0.000 1.898 395 A HA -0.196 4.122 4.320 -0.004 0.000 0.216 395 A C 2.239 179.853 177.584 0.049 0.000 1.181 395 A CA 1.102 53.179 52.037 0.067 0.000 0.620 395 A CB -0.312 18.715 19.000 0.045 0.000 0.819 395 A HN 0.345 nan 8.150 nan 0.000 0.442 396 Q N -1.378 118.454 119.800 0.055 0.000 2.084 396 Q HA -0.201 4.136 4.340 -0.004 0.000 0.202 396 Q C 1.966 178.000 176.000 0.056 0.000 0.978 396 Q CA 1.939 57.765 55.803 0.040 0.000 0.844 396 Q CB -0.630 28.129 28.738 0.036 0.000 0.898 396 Q HN 0.884 nan 8.270 nan 0.000 0.426 397 Y N 1.497 121.793 120.300 -0.007 0.000 2.114 397 Y HA -0.244 4.304 4.550 -0.004 0.000 0.282 397 Y C 2.126 178.027 175.900 0.001 0.000 1.165 397 Y CA 1.894 59.990 58.100 -0.007 0.000 1.148 397 Y CB -0.223 38.229 38.460 -0.013 0.000 0.972 397 Y HN -0.027 nan 8.280 nan 0.000 0.504 398 R N 0.055 120.353 120.500 -0.336 0.000 2.148 398 R HA -0.119 4.219 4.340 -0.004 0.000 0.223 398 R C 2.336 178.479 176.300 -0.262 0.000 1.088 398 R CA 1.093 56.922 56.100 -0.451 0.000 0.985 398 R CB -0.273 29.950 30.300 -0.128 0.000 0.880 398 R HN 0.409 nan 8.270 nan 0.000 0.451 399 E N 0.874 120.990 120.200 -0.140 0.000 2.107 399 E HA -0.103 4.245 4.350 -0.004 0.000 0.191 399 E C 1.778 178.345 176.600 -0.055 0.000 0.982 399 E CA 1.034 57.392 56.400 -0.070 0.000 0.809 399 E CB 0.253 29.930 29.700 -0.038 0.000 0.756 399 E HN 0.109 nan 8.360 nan 0.000 0.459 400 V N 1.385 121.249 119.914 -0.084 0.000 2.453 400 V HA -0.156 3.961 4.120 -0.004 0.000 0.247 400 V C 2.617 178.659 176.094 -0.086 0.000 1.048 400 V CA 1.412 63.701 62.300 -0.019 0.000 1.049 400 V CB -0.775 31.050 31.823 0.004 0.000 0.672 400 V HN 0.315 nan 8.190 nan 0.000 0.457 401 A N 0.472 123.146 122.820 -0.244 0.000 1.865 401 A HA -0.200 4.118 4.320 -0.004 0.000 0.217 401 A C 2.458 179.925 177.584 -0.194 0.000 1.191 401 A CA 2.374 54.258 52.037 -0.256 0.000 0.623 401 A CB -0.915 17.833 19.000 -0.421 0.000 0.826 401 A HN 0.565 nan 8.150 nan 0.000 0.444 402 A N -1.420 121.310 122.820 -0.151 0.000 1.902 402 A HA -0.079 4.239 4.320 -0.004 0.000 0.217 402 A C 2.081 179.588 177.584 -0.129 0.000 1.181 402 A CA 1.738 53.720 52.037 -0.092 0.000 0.623 402 A CB -0.717 18.269 19.000 -0.023 0.000 0.818 402 A HN 0.795 nan 8.150 nan 0.000 0.443 403 F N 0.636 120.446 119.950 -0.234 0.000 2.325 403 F HA 0.202 4.727 4.527 -0.004 0.000 0.299 403 F C 1.970 177.386 175.800 -0.639 0.000 1.090 403 F CA 0.918 58.733 58.000 -0.308 0.000 1.392 403 F CB -0.067 38.855 39.000 -0.130 0.000 1.053 403 F HN 0.183 nan 8.300 nan 0.000 0.521 404 A N -0.080 122.399 122.820 -0.569 0.000 2.370 404 A HA 0.092 4.410 4.320 -0.004 0.000 0.238 404 A C 1.920 179.150 177.584 -0.591 0.000 1.289 404 A CA 0.004 51.669 52.037 -0.620 0.000 0.885 404 A CB -0.776 18.062 19.000 -0.271 0.000 0.961 404 A HN 0.549 nan 8.150 nan 0.000 0.499 405 Q N -0.214 119.156 119.800 -0.716 0.000 2.123 405 Q HA -0.079 4.259 4.340 -0.004 0.000 0.199 405 Q C -0.177 175.663 176.000 -0.267 0.000 0.966 405 Q CA 0.908 56.483 55.803 -0.380 0.000 0.845 405 Q CB -0.140 28.478 28.738 -0.200 0.000 0.907 405 Q HN 0.818 nan 8.270 nan 0.000 0.439 406 F N 0.524 120.390 119.950 -0.140 0.000 2.679 406 F HA 0.355 4.880 4.527 -0.004 0.000 0.351 406 F C 0.754 176.479 175.800 -0.124 0.000 1.279 406 F CA -0.662 57.264 58.000 -0.123 0.000 1.227 406 F CB -0.539 38.382 39.000 -0.132 0.000 1.623 406 F HN -0.168 nan 8.300 nan 0.000 0.666 407 G N 2.143 110.918 108.800 -0.042 0.000 2.428 407 G HA2 0.337 4.295 3.960 -0.004 0.000 0.290 407 G HA3 0.337 4.295 3.960 -0.004 0.000 0.290 407 G C -0.202 174.679 174.900 -0.032 0.000 0.996 407 G CA -0.202 44.856 45.100 -0.070 0.000 1.406 407 G HN 0.686 nan 8.290 nan 0.000 0.445 408 S N 1.431 117.107 115.700 -0.041 0.000 2.599 408 S HA 0.519 4.987 4.470 -0.004 0.000 0.287 408 S C -0.525 174.059 174.600 -0.027 0.000 1.105 408 S CA -1.052 57.137 58.200 -0.019 0.000 0.899 408 S CB 1.829 65.031 63.200 0.003 0.000 1.100 408 S HN 0.649 nan 8.310 nan 0.000 0.482 409 D N 1.084 121.476 120.400 -0.013 0.000 3.046 409 D HA -0.057 4.580 4.640 -0.004 0.000 0.213 409 D C -0.449 175.847 176.300 -0.008 0.000 1.074 409 D CA 0.632 54.626 54.000 -0.009 0.000 0.785 409 D CB -0.406 40.393 40.800 -0.001 0.000 1.160 409 D HN 0.534 nan 8.370 nan 0.000 0.524 410 L N 1.160 122.378 121.223 -0.008 0.000 2.323 410 L HA 0.348 4.686 4.340 -0.004 0.000 0.265 410 L C 0.587 177.462 176.870 0.007 0.000 1.012 410 L CA -1.459 53.380 54.840 -0.001 0.000 0.820 410 L CB 1.508 43.560 42.059 -0.012 0.000 1.334 410 L HN 0.416 nan 8.230 nan 0.000 0.427 411 D N 0.939 121.349 120.400 0.017 0.000 2.369 411 D HA 0.098 4.736 4.640 -0.004 0.000 0.241 411 D C 0.837 177.143 176.300 0.009 0.000 1.271 411 D CA -0.056 53.952 54.000 0.015 0.000 0.942 411 D CB 0.896 41.709 40.800 0.020 0.000 1.129 411 D HN 0.562 nan 8.370 nan 0.000 0.476 412 A N 0.080 122.904 122.820 0.006 0.000 1.968 412 A HA 0.158 4.476 4.320 -0.004 0.000 0.217 412 A C 2.151 179.736 177.584 0.002 0.000 1.169 412 A CA 1.885 53.923 52.037 0.001 0.000 0.638 412 A CB -1.042 17.957 19.000 -0.002 0.000 0.812 412 A HN 0.684 nan 8.150 nan 0.000 0.446 413 A N 0.099 122.922 122.820 0.005 0.000 1.851 413 A HA -0.161 4.157 4.320 -0.004 0.000 0.216 413 A C 2.509 180.102 177.584 0.014 0.000 1.195 413 A CA 2.787 54.828 52.037 0.006 0.000 0.622 413 A CB -1.487 17.517 19.000 0.008 0.000 0.831 413 A HN 0.797 nan 8.150 nan 0.000 0.444 414 T N -2.859 111.709 114.554 0.023 0.000 2.951 414 T HA -0.135 4.213 4.350 -0.004 0.000 0.268 414 T C 1.926 176.644 174.700 0.031 0.000 1.073 414 T CA 1.497 63.618 62.100 0.034 0.000 1.134 414 T CB -0.319 68.577 68.868 0.047 0.000 0.884 414 T HN 0.533 nan 8.240 nan 0.000 0.479 415 Q N 0.154 119.964 119.800 0.017 0.000 2.124 415 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 415 Q C 2.507 178.513 176.000 0.011 0.000 0.977 415 Q CA 1.600 57.410 55.803 0.011 0.000 0.850 415 Q CB -0.133 28.606 28.738 0.002 0.000 0.901 415 Q HN 0.563 nan 8.270 nan 0.000 0.429 416 Q N 0.174 119.976 119.800 0.004 0.000 2.083 416 Q HA -0.142 4.196 4.340 -0.004 0.000 0.198 416 Q C 1.817 177.813 176.000 -0.008 0.000 0.969 416 Q CA 1.081 56.877 55.803 -0.011 0.000 0.838 416 Q CB -0.400 28.326 28.738 -0.020 0.000 0.900 416 Q HN 0.391 nan 8.270 nan 0.000 0.436 417 L N -0.128 121.107 121.223 0.021 0.000 2.017 417 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 417 L C 1.989 178.928 176.870 0.115 0.000 1.073 417 L CA 1.744 56.616 54.840 0.052 0.000 0.745 417 L CB -0.785 41.322 42.059 0.081 0.000 0.894 417 L HN 0.381 nan 8.230 nan 0.000 0.432 418 L N -1.304 120.016 121.223 0.162 0.000 2.012 418 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 418 L C 2.509 179.430 176.870 0.086 0.000 1.073 418 L CA 1.510 56.498 54.840 0.247 0.000 0.748 418 L CB -1.032 41.118 42.059 0.152 0.000 0.891 418 L HN 0.207 nan 8.230 nan 0.000 0.431 419 S N -0.517 115.192 115.700 0.016 0.000 2.370 419 S HA -0.233 4.235 4.470 -0.004 0.000 0.226 419 S C 2.078 176.617 174.600 -0.102 0.000 1.033 419 S CA 1.489 59.667 58.200 -0.036 0.000 1.011 419 S CB -0.249 62.929 63.200 -0.037 0.000 0.852 419 S HN 0.265 nan 8.310 nan 0.000 0.457 420 R N 1.323 121.748 120.500 -0.126 0.000 2.062 420 R HA 0.020 4.358 4.340 -0.004 0.000 0.231 420 R C 2.372 178.479 176.300 -0.322 0.000 1.136 420 R CA 1.871 57.859 56.100 -0.187 0.000 0.948 420 R CB -1.356 28.850 30.300 -0.156 0.000 0.845 420 R HN 0.357 nan 8.270 nan 0.000 0.430 421 G N -0.333 108.138 108.800 -0.549 0.000 2.459 421 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.217 421 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.217 421 G C 1.442 175.765 174.900 -0.962 0.000 1.183 421 G CA 1.200 45.506 45.100 -1.323 0.000 0.776 421 G HN 0.247 nan 8.290 nan 0.000 0.552 422 V N 0.554 120.153 119.914 -0.525 0.000 2.453 422 V HA -0.207 3.911 4.120 -0.004 0.000 0.252 422 V C 2.862 178.870 176.094 -0.143 0.000 1.068 422 V CA 2.182 64.394 62.300 -0.145 0.000 1.070 422 V CB -0.518 31.306 31.823 0.002 0.000 0.664 422 V HN 0.326 nan 8.190 nan 0.000 0.461 423 R N -0.709 119.682 120.500 -0.182 0.000 2.090 423 R HA 0.156 4.493 4.340 -0.004 0.000 0.219 423 R C 2.314 178.526 176.300 -0.146 0.000 1.100 423 R CA 0.690 56.706 56.100 -0.140 0.000 0.991 423 R CB -0.294 29.922 30.300 -0.140 0.000 0.893 423 R HN 0.359 nan 8.270 nan 0.000 0.443 424 L N 0.402 121.508 121.223 -0.196 0.000 2.079 424 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 424 L C 2.127 178.922 176.870 -0.126 0.000 1.081 424 L CA 1.438 56.179 54.840 -0.165 0.000 0.752 424 L CB -0.543 41.394 42.059 -0.202 0.000 0.896 424 L HN 0.276 nan 8.230 nan 0.000 0.433 425 T N -1.221 113.244 114.554 -0.148 0.000 2.821 425 T HA -0.140 4.208 4.350 -0.004 0.000 0.267 425 T C 1.749 176.421 174.700 -0.047 0.000 1.046 425 T CA 0.997 63.050 62.100 -0.079 0.000 1.139 425 T CB -0.080 68.757 68.868 -0.051 0.000 0.871 425 T HN 0.287 nan 8.240 nan 0.000 0.454 426 E N 1.086 121.256 120.200 -0.050 0.000 2.150 426 E HA 0.036 4.384 4.350 -0.004 0.000 0.193 426 E C 2.240 178.827 176.600 -0.022 0.000 0.985 426 E CA 0.534 56.917 56.400 -0.028 0.000 0.814 426 E CB -0.371 29.317 29.700 -0.020 0.000 0.752 426 E HN 0.464 nan 8.360 nan 0.000 0.466 427 L N 0.292 121.495 121.223 -0.033 0.000 2.191 427 L HA -0.125 4.213 4.340 -0.004 0.000 0.212 427 L C 2.229 179.091 176.870 -0.013 0.000 1.103 427 L CA 0.736 55.565 54.840 -0.018 0.000 0.769 427 L CB -0.195 41.844 42.059 -0.032 0.000 0.908 427 L HN 0.074 nan 8.230 nan 0.000 0.438 428 L N -0.917 120.292 121.223 -0.022 0.000 2.591 428 L HA 0.029 4.366 4.340 -0.004 0.000 0.228 428 L C 0.754 177.612 176.870 -0.020 0.000 1.133 428 L CA 0.008 54.838 54.840 -0.017 0.000 0.880 428 L CB -0.218 41.830 42.059 -0.018 0.000 1.033 428 L HN 0.099 nan 8.230 nan 0.000 0.450 429 K N 1.366 121.752 120.400 -0.024 0.000 2.382 429 K HA 0.196 4.513 4.320 -0.004 0.000 0.275 429 K C -0.123 176.458 176.600 -0.031 0.000 1.009 429 K CA 0.358 56.625 56.287 -0.034 0.000 0.970 429 K CB 0.687 33.166 32.500 -0.036 0.000 0.934 429 K HN -0.007 nan 8.250 nan 0.000 0.479 430 Q N 0.626 120.399 119.800 -0.046 0.000 2.386 430 Q HA 0.313 4.651 4.340 -0.004 0.000 0.274 430 Q C -0.627 175.332 176.000 -0.068 0.000 1.011 430 Q CA -0.610 55.166 55.803 -0.044 0.000 0.867 430 Q CB 1.697 30.414 28.738 -0.035 0.000 1.409 430 Q HN 0.772 nan 8.270 nan 0.000 0.395 431 G N 1.398 110.159 108.800 -0.065 0.000 2.525 431 G HA2 0.210 4.167 3.960 -0.004 0.000 0.276 431 G HA3 0.210 4.167 3.960 -0.004 0.000 0.276 431 G C -0.582 174.235 174.900 -0.138 0.000 1.388 431 G CA -0.094 44.952 45.100 -0.090 0.000 1.050 431 G HN 0.589 nan 8.290 nan 0.000 0.520 432 Q N -2.233 117.436 119.800 -0.218 0.000 2.240 432 Q HA 0.399 4.736 4.340 -0.004 0.000 0.260 432 Q C -0.435 175.383 176.000 -0.303 0.000 1.018 432 Q CA -0.792 54.737 55.803 -0.457 0.000 0.898 432 Q CB 1.462 29.621 28.738 -0.965 0.000 1.301 432 Q HN 0.609 nan 8.270 nan 0.000 0.469 433 Y N -1.536 118.763 120.300 -0.002 0.000 4.656 433 Y HA -0.286 4.261 4.550 -0.004 0.000 0.221 433 Y C 0.182 176.075 175.900 -0.011 0.000 1.045 433 Y CA 0.324 58.420 58.100 -0.008 0.000 1.926 433 Y CB -1.526 36.928 38.460 -0.011 0.000 1.618 433 Y HN 0.248 nan 8.280 nan 0.000 0.615 434 S N 0.867 116.608 115.700 0.067 0.000 2.062 434 S HA 0.247 4.715 4.470 -0.004 0.000 0.163 434 S C -2.162 172.444 174.600 0.009 0.000 1.612 434 S CA -0.998 57.224 58.200 0.036 0.000 1.251 434 S CB 0.745 63.959 63.200 0.022 0.000 1.174 434 S HN 0.069 nan 8.310 nan 0.000 0.428 435 P HA 0.135 nan 4.420 nan 0.000 0.269 435 P C -0.500 176.795 177.300 -0.009 0.000 1.209 435 P CA -0.071 63.032 63.100 0.004 0.000 0.776 435 P CB 0.481 32.191 31.700 0.016 0.000 0.876 436 M N 1.574 121.171 119.600 -0.005 0.000 2.318 436 M HA 0.437 4.915 4.480 -0.004 0.000 0.347 436 M C 0.659 176.953 176.300 -0.010 0.000 1.175 436 M CA -0.719 54.574 55.300 -0.011 0.000 1.075 436 M CB 1.558 34.157 32.600 -0.001 0.000 1.614 436 M HN 0.362 nan 8.290 nan 0.000 0.456 437 A N 1.959 124.762 122.820 -0.028 0.000 2.483 437 A HA 0.098 4.416 4.320 -0.004 0.000 0.238 437 A C 1.000 178.591 177.584 0.011 0.000 1.070 437 A CA -0.331 51.693 52.037 -0.022 0.000 0.770 437 A CB 0.050 19.021 19.000 -0.049 0.000 1.008 437 A HN 0.958 nan 8.150 nan 0.000 0.497 438 I N 1.143 121.736 120.570 0.039 0.000 2.127 438 I HA -0.260 3.908 4.170 -0.004 0.000 0.241 438 I C 2.522 178.656 176.117 0.029 0.000 1.075 438 I CA 2.587 63.912 61.300 0.042 0.000 1.334 438 I CB -0.498 37.535 38.000 0.054 0.000 1.040 438 I HN 0.874 nan 8.210 nan 0.000 0.405 439 E N 0.769 120.979 120.200 0.018 0.000 2.086 439 E HA -0.325 4.023 4.350 -0.004 0.000 0.200 439 E C 1.861 178.467 176.600 0.009 0.000 1.012 439 E CA 2.271 58.675 56.400 0.007 0.000 0.812 439 E CB -1.038 28.655 29.700 -0.011 0.000 0.743 439 E HN 0.722 nan 8.360 nan 0.000 0.453 440 E N 0.695 120.895 120.200 0.001 0.000 2.150 440 E HA -0.135 4.213 4.350 -0.004 0.000 0.193 440 E C 2.388 179.016 176.600 0.046 0.000 0.985 440 E CA 0.901 57.305 56.400 0.006 0.000 0.814 440 E CB -0.079 29.610 29.700 -0.020 0.000 0.752 440 E HN 0.409 nan 8.360 nan 0.000 0.466 441 Q N 0.333 120.157 119.800 0.040 0.000 2.050 441 Q HA -0.156 4.182 4.340 -0.004 0.000 0.202 441 Q C 2.409 178.453 176.000 0.073 0.000 0.980 441 Q CA 1.450 57.283 55.803 0.050 0.000 0.840 441 Q CB -0.034 28.727 28.738 0.038 0.000 0.898 441 Q HN 0.180 nan 8.270 nan 0.000 0.424 442 V N 0.972 120.929 119.914 0.072 0.000 2.343 442 V HA -0.292 3.826 4.120 -0.004 0.000 0.247 442 V C 2.296 178.479 176.094 0.149 0.000 1.051 442 V CA 1.800 64.157 62.300 0.096 0.000 1.036 442 V CB -1.080 30.788 31.823 0.075 0.000 0.654 442 V HN 0.392 nan 8.190 nan 0.000 0.451 443 A N 0.032 122.934 122.820 0.136 0.000 1.865 443 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 443 A C 2.409 180.164 177.584 0.286 0.000 1.191 443 A CA 2.300 54.467 52.037 0.216 0.000 0.623 443 A CB -0.798 18.345 19.000 0.237 0.000 0.826 443 A HN 0.329 nan 8.150 nan 0.000 0.444 444 V N 0.289 120.347 119.914 0.239 0.000 2.233 444 V HA -0.313 3.805 4.120 -0.004 0.000 0.247 444 V C 2.452 178.600 176.094 0.091 0.000 1.050 444 V CA 2.252 64.643 62.300 0.152 0.000 1.010 444 V CB -0.866 31.034 31.823 0.128 0.000 0.637 444 V HN 0.582 nan 8.190 nan 0.000 0.444 445 I N -1.022 119.602 120.570 0.090 0.000 2.151 445 I HA -0.346 3.822 4.170 -0.004 0.000 0.243 445 I C 2.418 178.568 176.117 0.055 0.000 1.080 445 I CA 2.348 63.678 61.300 0.049 0.000 1.339 445 I CB -0.575 37.451 38.000 0.042 0.000 1.039 445 I HN 0.357 nan 8.210 nan 0.000 0.409 446 Y N 1.685 121.984 120.300 -0.003 0.000 2.062 446 Y HA -0.431 4.117 4.550 -0.004 0.000 0.276 446 Y C 2.580 178.473 175.900 -0.011 0.000 1.189 446 Y CA 2.060 60.164 58.100 0.006 0.000 1.130 446 Y CB -0.385 38.109 38.460 0.057 0.000 0.959 446 Y HN 0.165 nan 8.280 nan 0.000 0.499 447 A N -0.042 122.924 122.820 0.243 0.000 1.940 447 A HA -0.159 4.158 4.320 -0.004 0.000 0.219 447 A C 2.412 179.957 177.584 -0.065 0.000 1.176 447 A CA 1.916 54.022 52.037 0.116 0.000 0.631 447 A CB -1.711 17.222 19.000 -0.112 0.000 0.814 447 A HN 0.656 nan 8.150 nan 0.000 0.446 448 G N -0.314 108.425 108.800 -0.102 0.000 2.424 448 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.214 448 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.214 448 G C 1.618 176.393 174.900 -0.208 0.000 1.202 448 G CA 1.794 46.802 45.100 -0.153 0.000 0.793 448 G HN 0.966 nan 8.290 nan 0.000 0.534 449 V N -1.212 118.576 119.914 -0.209 0.000 2.490 449 V HA 0.023 4.141 4.120 -0.004 0.000 0.250 449 V C 2.436 178.327 176.094 -0.339 0.000 1.061 449 V CA 1.484 63.643 62.300 -0.235 0.000 1.064 449 V CB -0.515 31.196 31.823 -0.187 0.000 0.670 449 V HN 0.117 nan 8.190 nan 0.000 0.461 450 R N 1.177 121.376 120.500 -0.501 0.000 2.307 450 R HA 0.234 4.572 4.340 -0.004 0.000 0.199 450 R C 1.947 177.775 176.300 -0.786 0.000 1.000 450 R CA 0.750 56.425 56.100 -0.708 0.000 1.023 450 R CB -0.537 29.159 30.300 -1.007 0.000 0.908 450 R HN 0.903 nan 8.270 nan 0.000 0.473 451 G N 0.091 108.561 108.800 -0.551 0.000 2.175 451 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.244 451 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.244 451 G C 0.727 175.444 174.900 -0.307 0.000 0.982 451 G CA 0.267 45.134 45.100 -0.389 0.000 0.641 451 G HN 0.456 nan 8.290 nan 0.000 0.527 452 Y N 0.159 120.373 120.300 -0.143 0.000 2.483 452 Y HA 0.143 4.691 4.550 -0.004 0.000 0.291 452 Y C 2.487 178.272 175.900 -0.193 0.000 1.143 452 Y CA 1.081 59.102 58.100 -0.132 0.000 1.289 452 Y CB 0.012 38.415 38.460 -0.096 0.000 0.983 452 Y HN 0.366 nan 8.280 nan 0.000 0.556 453 L N -0.738 120.411 121.223 -0.124 0.000 2.728 453 L HA 0.081 4.419 4.340 -0.004 0.000 0.238 453 L C 0.816 177.596 176.870 -0.151 0.000 1.143 453 L CA -0.157 54.551 54.840 -0.221 0.000 0.937 453 L CB -0.021 41.827 42.059 -0.352 0.000 1.225 453 L HN 0.038 nan 8.230 nan 0.000 0.507 454 D N 1.379 121.710 120.400 -0.116 0.000 2.221 454 D HA -0.158 4.479 4.640 -0.004 0.000 0.204 454 D C 1.748 178.007 176.300 -0.069 0.000 0.982 454 D CA 1.405 55.346 54.000 -0.097 0.000 0.857 454 D CB 0.212 40.955 40.800 -0.094 0.000 0.934 454 D HN 0.244 nan 8.370 nan 0.000 0.475 455 K N -0.588 119.779 120.400 -0.055 0.000 2.358 455 K HA 0.133 4.451 4.320 -0.004 0.000 0.197 455 K C 0.151 176.734 176.600 -0.029 0.000 1.025 455 K CA -0.403 55.864 56.287 -0.033 0.000 1.104 455 K CB 0.718 33.208 32.500 -0.017 0.000 0.855 455 K HN 0.012 nan 8.250 nan 0.000 0.531 456 L N 2.069 123.262 121.223 -0.051 0.000 2.349 456 L HA 0.132 4.470 4.340 -0.004 0.000 0.275 456 L C 0.032 176.891 176.870 -0.018 0.000 1.115 456 L CA -0.150 54.670 54.840 -0.032 0.000 0.820 456 L CB 0.848 42.853 42.059 -0.090 0.000 1.135 456 L HN 0.060 nan 8.230 nan 0.000 0.445 457 E N 6.280 126.489 120.200 0.016 0.000 2.529 457 E HA -0.022 4.326 4.350 -0.004 0.000 0.259 457 E C -1.754 174.858 176.600 0.019 0.000 0.966 457 E CA -0.967 55.444 56.400 0.018 0.000 0.937 457 E CB 0.918 30.637 29.700 0.032 0.000 0.923 457 E HN 0.570 nan 8.360 nan 0.000 0.468 458 P HA -0.183 nan 4.420 nan 0.000 0.218 458 P C 1.136 178.449 177.300 0.022 0.000 1.148 458 P CA 1.483 64.584 63.100 0.000 0.000 0.822 458 P CB 0.103 31.801 31.700 -0.003 0.000 0.784 459 S N -1.442 114.278 115.700 0.034 0.000 2.607 459 S HA 0.014 4.482 4.470 -0.004 0.000 0.224 459 S C 1.522 176.169 174.600 0.079 0.000 0.969 459 S CA 0.618 58.845 58.200 0.046 0.000 0.927 459 S CB -0.704 62.519 63.200 0.038 0.000 0.772 459 S HN 0.141 nan 8.310 nan 0.000 0.533 460 K N 0.222 120.687 120.400 0.109 0.000 2.353 460 K HA 0.327 4.645 4.320 -0.004 0.000 0.195 460 K C 1.270 177.996 176.600 0.210 0.000 1.031 460 K CA -0.131 56.278 56.287 0.203 0.000 1.079 460 K CB 0.086 32.757 32.500 0.285 0.000 0.857 460 K HN 0.299 nan 8.250 nan 0.000 0.535 461 I N 1.473 122.109 120.570 0.110 0.000 2.118 461 I HA -0.306 3.862 4.170 -0.004 0.000 0.241 461 I C 1.979 178.168 176.117 0.121 0.000 1.070 461 I CA 1.795 63.141 61.300 0.076 0.000 1.327 461 I CB -1.333 36.672 38.000 0.009 0.000 1.034 461 I HN 0.147 nan 8.210 nan 0.000 0.405 462 T N 0.660 115.270 114.554 0.092 0.000 2.652 462 T HA -0.251 4.097 4.350 -0.004 0.000 0.267 462 T C 2.020 176.779 174.700 0.097 0.000 1.039 462 T CA 1.824 63.971 62.100 0.078 0.000 1.153 462 T CB -0.225 68.674 68.868 0.052 0.000 0.863 462 T HN 0.280 nan 8.240 nan 0.000 0.428 463 K N -0.161 120.326 120.400 0.144 0.000 2.097 463 K HA -0.085 4.233 4.320 -0.004 0.000 0.206 463 K C 2.043 178.689 176.600 0.077 0.000 1.049 463 K CA 1.172 57.570 56.287 0.185 0.000 0.933 463 K CB -0.282 32.410 32.500 0.320 0.000 0.717 463 K HN 0.367 nan 8.250 nan 0.000 0.442 464 F N 1.831 121.657 119.950 -0.205 0.000 2.134 464 F HA -0.175 4.350 4.527 -0.004 0.000 0.299 464 F C 2.217 177.881 175.800 -0.227 0.000 1.097 464 F CA 1.844 59.485 58.000 -0.599 0.000 1.264 464 F CB -0.165 38.505 39.000 -0.551 0.000 1.001 464 F HN 0.134 nan 8.300 nan 0.000 0.479 465 E N 0.219 120.431 120.200 0.020 0.000 2.051 465 E HA -0.254 4.094 4.350 -0.004 0.000 0.192 465 E C 1.876 178.435 176.600 -0.068 0.000 0.991 465 E CA 1.604 58.013 56.400 0.015 0.000 0.799 465 E CB -0.264 29.494 29.700 0.097 0.000 0.748 465 E HN 0.464 nan 8.360 nan 0.000 0.449 466 N N 0.496 119.165 118.700 -0.052 0.000 2.188 466 N HA -0.136 4.602 4.740 -0.004 0.000 0.184 466 N C 1.735 177.203 175.510 -0.071 0.000 1.018 466 N CA 1.175 54.201 53.050 -0.040 0.000 0.858 466 N CB -0.306 38.184 38.487 0.005 0.000 0.989 466 N HN 0.243 nan 8.380 nan 0.000 0.426 467 A N 1.264 124.028 122.820 -0.093 0.000 1.845 467 A HA -0.136 4.182 4.320 -0.004 0.000 0.215 467 A C 2.113 179.555 177.584 -0.237 0.000 1.195 467 A CA 1.030 53.063 52.037 -0.007 0.000 0.616 467 A CB -1.116 17.964 19.000 0.134 0.000 0.832 467 A HN 0.269 nan 8.150 nan 0.000 0.443 468 F N 0.155 119.616 119.950 -0.816 0.000 2.091 468 F HA -0.201 4.324 4.527 -0.004 0.000 0.299 468 F C 1.863 177.312 175.800 -0.586 0.000 1.103 468 F CA 1.879 59.172 58.000 -1.178 0.000 1.228 468 F CB -0.408 37.830 39.000 -1.270 0.000 0.984 468 F HN 0.178 nan 8.300 nan 0.000 0.477 469 L N 0.777 121.765 121.223 -0.391 0.000 1.955 469 L HA -0.233 4.105 4.340 -0.004 0.000 0.213 469 L C 2.949 179.634 176.870 -0.307 0.000 1.072 469 L CA 2.409 57.052 54.840 -0.328 0.000 0.755 469 L CB -1.425 40.565 42.059 -0.115 0.000 0.888 469 L HN 0.416 nan 8.230 nan 0.000 0.432 470 S N -2.301 113.284 115.700 -0.192 0.000 2.440 470 S HA -0.294 4.173 4.470 -0.004 0.000 0.238 470 S C 1.971 176.492 174.600 -0.132 0.000 1.010 470 S CA 1.339 59.464 58.200 -0.125 0.000 0.972 470 S CB -0.885 62.286 63.200 -0.049 0.000 0.774 470 S HN 0.703 nan 8.310 nan 0.000 0.501 471 H N 2.116 120.996 119.070 -0.317 0.000 2.268 471 H HA 0.029 4.583 4.556 -0.004 0.000 0.304 471 H C 2.263 177.423 175.328 -0.279 0.000 1.064 471 H CA 2.372 58.248 56.048 -0.287 0.000 1.316 471 H CB -0.545 28.923 29.762 -0.489 0.000 1.386 471 H HN 0.278 nan 8.280 nan 0.000 0.496 472 V N -0.554 119.081 119.914 -0.465 0.000 2.594 472 V HA -0.156 3.962 4.120 -0.004 0.000 0.253 472 V C 2.325 178.259 176.094 -0.267 0.000 1.069 472 V CA 1.918 64.001 62.300 -0.361 0.000 1.082 472 V CB -0.933 30.610 31.823 -0.466 0.000 0.680 472 V HN 0.480 nan 8.190 nan 0.000 0.469 473 I N 1.974 122.390 120.570 -0.258 0.000 2.286 473 I HA -0.201 3.967 4.170 -0.004 0.000 0.248 473 I C 2.786 178.799 176.117 -0.174 0.000 1.115 473 I CA 2.083 63.273 61.300 -0.183 0.000 1.392 473 I CB -0.281 37.629 38.000 -0.150 0.000 1.065 473 I HN 0.644 nan 8.210 nan 0.000 0.418 474 S N -0.569 115.004 115.700 -0.211 0.000 2.452 474 S HA -0.095 4.373 4.470 -0.004 0.000 0.225 474 S C 1.935 176.373 174.600 -0.270 0.000 1.057 474 S CA 0.092 58.173 58.200 -0.199 0.000 0.949 474 S CB -0.175 62.928 63.200 -0.161 0.000 0.836 474 S HN 0.241 nan 8.310 nan 0.000 0.518 475 Q N 0.797 120.347 119.800 -0.416 0.000 2.172 475 Q HA 0.107 4.445 4.340 -0.004 0.000 0.200 475 Q C 0.046 175.589 176.000 -0.763 0.000 0.964 475 Q CA 1.335 56.773 55.803 -0.607 0.000 0.855 475 Q CB -0.006 28.207 28.738 -0.874 0.000 0.918 475 Q HN 0.850 nan 8.270 nan 0.000 0.444 476 H N -1.323 117.590 119.070 -0.261 0.000 2.624 476 H HA 0.191 4.744 4.556 -0.004 0.000 0.233 476 H C 0.069 175.302 175.328 -0.158 0.000 1.376 476 H CA -0.251 55.686 56.048 -0.185 0.000 1.137 476 H CB 0.711 30.361 29.762 -0.186 0.000 1.867 476 H HN 0.023 nan 8.280 nan 0.000 0.547 477 Q N 1.077 120.824 119.800 -0.088 0.000 2.291 477 Q HA 0.011 4.349 4.340 -0.004 0.000 0.205 477 Q C 2.003 177.976 176.000 -0.045 0.000 0.970 477 Q CA 1.354 57.113 55.803 -0.074 0.000 0.876 477 Q CB 0.079 28.766 28.738 -0.085 0.000 0.935 477 Q HN 0.656 nan 8.270 nan 0.000 0.455 478 A N -0.004 122.798 122.820 -0.030 0.000 1.898 478 A HA -0.108 4.210 4.320 -0.004 0.000 0.216 478 A C 2.014 179.593 177.584 -0.008 0.000 1.181 478 A CA 1.081 53.109 52.037 -0.016 0.000 0.620 478 A CB -0.700 18.295 19.000 -0.008 0.000 0.819 478 A HN 0.470 nan 8.150 nan 0.000 0.442 479 L N -0.346 120.881 121.223 0.006 0.000 1.994 479 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 479 L C 2.567 179.414 176.870 -0.037 0.000 1.071 479 L CA 1.616 56.444 54.840 -0.021 0.000 0.745 479 L CB -0.455 41.577 42.059 -0.046 0.000 0.892 479 L HN 0.427 nan 8.230 nan 0.000 0.431 480 L N -0.165 121.032 121.223 -0.044 0.000 2.043 480 L HA -0.256 4.082 4.340 -0.004 0.000 0.212 480 L C 3.021 179.870 176.870 -0.035 0.000 1.075 480 L CA 1.619 56.429 54.840 -0.049 0.000 0.752 480 L CB -1.005 41.016 42.059 -0.064 0.000 0.891 480 L HN 0.439 nan 8.230 nan 0.000 0.432 481 S N 0.067 115.748 115.700 -0.032 0.000 2.382 481 S HA -0.257 4.211 4.470 -0.004 0.000 0.228 481 S C 2.136 176.725 174.600 -0.017 0.000 1.027 481 S CA 1.971 60.156 58.200 -0.025 0.000 0.991 481 S CB -0.257 nan 63.200 nan 0.000 0.823 481 S HN 0.142 nan 8.310 nan 0.000 0.469 482 K N 0.817 121.207 120.400 -0.017 0.000 2.103 482 K HA 0.222 4.540 4.320 -0.004 0.000 0.204 482 K C 1.682 178.276 176.600 -0.010 0.000 1.052 482 K CA 0.801 57.080 56.287 -0.012 0.000 0.945 482 K CB -0.375 32.118 32.500 -0.012 0.000 0.722 482 K HN 0.538 nan 8.250 nan 0.000 0.443 483 I N 0.301 120.862 120.570 -0.015 0.000 2.226 483 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 483 I C 2.575 178.692 176.117 -0.001 0.000 1.100 483 I CA 1.207 62.502 61.300 -0.009 0.000 1.374 483 I CB -0.241 37.750 38.000 -0.016 0.000 1.057 483 I HN 0.213 nan 8.210 nan 0.000 0.413 484 R N 0.629 121.128 120.500 -0.002 0.000 2.075 484 R HA -0.132 4.205 4.340 -0.004 0.000 0.232 484 R C 2.150 178.454 176.300 0.008 0.000 1.126 484 R CA 1.997 58.102 56.100 0.007 0.000 0.963 484 R CB -0.209 30.094 30.300 0.005 0.000 0.858 484 R HN 0.260 nan 8.270 nan 0.000 0.435 485 T N 0.805 115.360 114.554 0.002 0.000 2.809 485 T HA -0.053 4.295 4.350 -0.004 0.000 0.260 485 T C 1.071 175.772 174.700 0.001 0.000 1.039 485 T CA 1.325 63.427 62.100 0.002 0.000 1.141 485 T CB -0.272 68.595 68.868 -0.001 0.000 0.869 485 T HN 0.280 nan 8.240 nan 0.000 0.437 486 D N 0.905 121.306 120.400 0.001 0.000 2.178 486 D HA 0.093 4.730 4.640 -0.004 0.000 0.202 486 D C 1.759 178.061 176.300 0.003 0.000 0.974 486 D CA 1.240 55.241 54.000 0.002 0.000 0.841 486 D CB -0.683 40.118 40.800 0.003 0.000 0.953 486 D HN 0.515 nan 8.370 nan 0.000 0.478 487 G N 0.869 109.672 108.800 0.004 0.000 2.198 487 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.260 487 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.260 487 G C 0.145 175.051 174.900 0.009 0.000 1.025 487 G CA 0.939 46.042 45.100 0.005 0.000 0.769 487 G HN 0.572 nan 8.290 nan 0.000 0.507 488 K N -1.438 118.970 120.400 0.012 0.000 2.578 488 K HA 0.709 5.027 4.320 -0.004 0.000 0.287 488 K C -0.847 175.766 176.600 0.022 0.000 1.010 488 K CA -1.426 54.873 56.287 0.019 0.000 0.889 488 K CB 1.223 33.734 32.500 0.017 0.000 1.514 488 K HN 0.144 nan 8.250 nan 0.000 0.424 489 I N 2.914 123.507 120.570 0.037 0.000 2.361 489 I HA 0.098 4.266 4.170 -0.004 0.000 0.282 489 I C 0.237 176.380 176.117 0.044 0.000 1.075 489 I CA -0.601 60.724 61.300 0.042 0.000 1.205 489 I CB 1.159 39.211 38.000 0.088 0.000 1.406 489 I HN 0.732 nan 8.210 nan 0.000 0.481 490 S N 3.192 118.908 115.700 0.027 0.000 2.589 490 S HA 0.122 4.590 4.470 -0.004 0.000 0.265 490 S C 1.040 175.661 174.600 0.034 0.000 1.342 490 S CA -0.502 57.714 58.200 0.026 0.000 1.005 490 S CB 0.985 64.194 63.200 0.016 0.000 0.909 490 S HN 0.626 nan 8.310 nan 0.000 0.555 491 E N 0.393 120.613 120.200 0.033 0.000 2.219 491 E HA -0.244 4.104 4.350 -0.004 0.000 0.198 491 E C 1.882 178.502 176.600 0.034 0.000 0.998 491 E CA 1.522 57.946 56.400 0.038 0.000 0.818 491 E CB -0.109 29.610 29.700 0.031 0.000 0.741 491 E HN 0.868 nan 8.360 nan 0.000 0.477 492 E N 0.394 120.607 120.200 0.022 0.000 2.028 492 E HA -0.132 4.216 4.350 -0.004 0.000 0.190 492 E C 2.045 178.647 176.600 0.004 0.000 0.984 492 E CA 1.367 57.775 56.400 0.014 0.000 0.800 492 E CB 0.139 29.845 29.700 0.009 0.000 0.758 492 E HN 0.016 nan 8.360 nan 0.000 0.448 493 S N 0.996 116.694 115.700 -0.003 0.000 2.370 493 S HA -0.202 4.266 4.470 -0.004 0.000 0.226 493 S C 1.631 176.206 174.600 -0.040 0.000 1.033 493 S CA 1.260 59.442 58.200 -0.031 0.000 1.011 493 S CB -0.481 62.700 63.200 -0.032 0.000 0.852 493 S HN 0.366 nan 8.310 nan 0.000 0.457 494 D N 1.547 121.959 120.400 0.020 0.000 2.133 494 D HA -0.132 4.506 4.640 -0.004 0.000 0.195 494 D C 2.042 178.395 176.300 0.088 0.000 0.997 494 D CA 1.459 55.517 54.000 0.097 0.000 0.840 494 D CB -0.290 40.599 40.800 0.148 0.000 0.947 494 D HN 0.364 nan 8.370 nan 0.000 0.452 495 A N 0.556 123.406 122.820 0.050 0.000 1.873 495 A HA -0.161 4.156 4.320 -0.004 0.000 0.215 495 A C 2.220 179.805 177.584 0.001 0.000 1.186 495 A CA 1.570 53.630 52.037 0.038 0.000 0.616 495 A CB -0.374 18.644 19.000 0.029 0.000 0.823 495 A HN 0.184 nan 8.150 nan 0.000 0.442 496 K N -0.552 119.829 120.400 -0.031 0.000 2.148 496 K HA 0.043 4.361 4.320 -0.004 0.000 0.204 496 K C 1.843 178.365 176.600 -0.131 0.000 1.050 496 K CA 0.985 57.228 56.287 -0.075 0.000 0.942 496 K CB -0.282 32.171 32.500 -0.078 0.000 0.724 496 K HN 0.447 nan 8.250 nan 0.000 0.446 497 L N 0.978 122.103 121.223 -0.163 0.000 2.027 497 L HA -0.212 4.126 4.340 -0.004 0.000 0.206 497 L C 2.544 179.348 176.870 -0.109 0.000 1.074 497 L CA 1.348 56.035 54.840 -0.254 0.000 0.745 497 L CB -0.335 41.308 42.059 -0.694 0.000 0.898 497 L HN 0.150 nan 8.230 nan 0.000 0.433 498 K N 0.302 120.705 120.400 0.005 0.000 2.020 498 K HA -0.301 4.016 4.320 -0.004 0.000 0.212 498 K C 2.072 178.591 176.600 -0.134 0.000 1.050 498 K CA 2.136 58.413 56.287 -0.017 0.000 0.929 498 K CB -0.147 32.406 32.500 0.088 0.000 0.714 498 K HN 0.242 nan 8.250 nan 0.000 0.443 499 E N 0.333 120.495 120.200 -0.063 0.000 2.085 499 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 499 E C 2.046 178.635 176.600 -0.018 0.000 0.994 499 E CA 1.617 57.992 56.400 -0.042 0.000 0.801 499 E CB -0.089 29.600 29.700 -0.018 0.000 0.743 499 E HN 0.388 nan 8.360 nan 0.000 0.453 500 I N 0.565 121.120 120.570 -0.024 0.000 2.142 500 I HA -0.249 3.918 4.170 -0.004 0.000 0.240 500 I C 2.666 178.882 176.117 0.165 0.000 1.078 500 I CA 1.268 62.595 61.300 0.045 0.000 1.343 500 I CB -0.424 37.539 38.000 -0.063 0.000 1.046 500 I HN 0.179 nan 8.210 nan 0.000 0.405 501 V N -0.718 119.278 119.914 0.136 0.000 2.427 501 V HA -0.204 3.914 4.120 -0.004 0.000 0.248 501 V C 2.478 178.627 176.094 0.092 0.000 1.051 501 V CA 2.110 64.509 62.300 0.165 0.000 1.048 501 V CB -1.554 30.281 31.823 0.019 0.000 0.666 501 V HN 0.583 nan 8.190 nan 0.000 0.456 502 T N 0.012 114.511 114.554 -0.092 0.000 2.595 502 T HA -0.223 4.125 4.350 -0.004 0.000 0.264 502 T C 1.831 176.560 174.700 0.049 0.000 1.058 502 T CA 1.928 63.977 62.100 -0.084 0.000 1.166 502 T CB -0.969 67.804 68.868 -0.159 0.000 0.863 502 T HN 0.515 nan 8.240 nan 0.000 0.415 503 N N 0.635 119.373 118.700 0.064 0.000 2.381 503 N HA 0.041 4.779 4.740 -0.004 0.000 0.182 503 N C 1.466 177.046 175.510 0.117 0.000 1.025 503 N CA 0.662 53.759 53.050 0.078 0.000 0.888 503 N CB -0.497 38.028 38.487 0.064 0.000 0.965 503 N HN 0.455 nan 8.380 nan 0.000 0.438 504 F N 1.713 121.696 119.950 0.054 0.000 2.098 504 F HA 0.028 4.553 4.527 -0.004 0.000 0.294 504 F C 2.253 178.179 175.800 0.209 0.000 1.107 504 F CA 0.655 58.693 58.000 0.064 0.000 1.234 504 F CB -0.257 38.768 39.000 0.041 0.000 1.002 504 F HN -0.081 nan 8.300 nan 0.000 0.472 505 L N 0.058 121.587 121.223 0.510 0.000 2.013 505 L HA -0.272 4.066 4.340 -0.004 0.000 0.212 505 L C 2.538 179.574 176.870 0.276 0.000 1.073 505 L CA 1.908 57.039 54.840 0.484 0.000 0.753 505 L CB -1.020 41.180 42.059 0.235 0.000 0.890 505 L HN 0.325 nan 8.230 nan 0.000 0.432 506 A N -0.203 122.703 122.820 0.143 0.000 1.865 506 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 506 A C 2.325 179.924 177.584 0.025 0.000 1.191 506 A CA 1.786 53.864 52.037 0.069 0.000 0.623 506 A CB -1.390 17.633 19.000 0.038 0.000 0.826 506 A HN 0.527 nan 8.150 nan 0.000 0.444 507 G N -1.336 107.446 108.800 -0.030 0.000 2.440 507 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.218 507 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.218 507 G C 1.473 176.311 174.900 -0.103 0.000 1.154 507 G CA 1.235 46.267 45.100 -0.112 0.000 0.767 507 G HN 0.496 nan 8.290 nan 0.000 0.552 508 F N 1.491 121.304 119.950 -0.229 0.000 2.171 508 F HA 0.010 4.534 4.527 -0.004 0.000 0.300 508 F C 2.310 178.098 175.800 -0.019 0.000 1.090 508 F CA 1.585 59.514 58.000 -0.118 0.000 1.293 508 F CB 0.092 39.128 39.000 0.061 0.000 1.013 508 F HN 0.197 nan 8.300 nan 0.000 0.486 509 E N 0.735 120.932 120.200 -0.005 0.000 2.403 509 E HA 0.205 4.553 4.350 -0.004 0.000 0.188 509 E C 0.790 177.333 176.600 -0.095 0.000 1.056 509 E CA 0.020 56.374 56.400 -0.076 0.000 0.892 509 E CB -0.107 29.622 29.700 0.048 0.000 1.049 509 E HN 0.365 nan 8.360 nan 0.000 0.465 510 A N 0.000 122.751 122.820 -0.114 0.000 2.254 510 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 510 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 510 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 510 A HN 0.000 nan 8.150 nan 0.000 0.486