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 3kjx_1_D DATA FIRST_RESID 6 DATA SEQUENCE KRPLTLRDVS EASGVSEXTV SRVLRNRGDV SDATRARVLA AAKELGYVPN DATA SEQUENCE KIAGALASNR VNLVAVIIPS LSNXVFPEVL TGINQVLEDT ELQPVVGVTD DATA SEQUENCE YLPEKEEKVL YEXLSWRPSG VIIAGLEHSE AARAXLDAAG IPVVEIXDSD DATA SEQUENCE GKPVDAXVGI SHRRAGREXA QAILKAGYRR IGFXGTKXPL DYRARKRFEG DATA SEQUENCE FTEVLGKNGV EIEDREFYSG GSALAKGREX TQAXLERSPD LDFLYYSNDX DATA SEQUENCE IAAGGLLYLL EQGIDIPGQI GLAGFNNVEL LQGLPRKLAT XDACRLEIGR DATA SEQUENCE KAAEIIAKRL EDPEAEIETR ITLEPKISYG DTLKR 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.603 176.600 0.004 0.000 0.988 6 K CA 0.000 56.289 56.287 0.003 0.000 0.838 6 K CB 0.000 32.501 32.500 0.001 0.000 1.064 7 R N 2.297 122.801 120.500 0.007 0.000 2.582 7 R HA 0.405 4.745 4.340 -0.000 0.000 0.271 7 R C -2.062 174.247 176.300 0.015 0.000 1.078 7 R CA -1.087 55.019 56.100 0.009 0.000 1.127 7 R CB -0.046 30.260 30.300 0.009 0.000 1.038 7 R HN 0.170 nan 8.270 nan 0.000 0.500 8 P HA 0.185 nan 4.420 nan 0.000 0.286 8 P C -0.557 176.776 177.300 0.055 0.000 1.269 8 P CA -0.462 62.658 63.100 0.033 0.000 0.787 8 P CB 0.991 32.709 31.700 0.028 0.000 0.920 9 L N 2.170 123.440 121.223 0.078 0.000 2.426 9 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 9 L C 0.961 177.940 176.870 0.181 0.000 1.169 9 L CA 0.471 55.371 54.840 0.100 0.000 0.836 9 L CB 0.694 42.820 42.059 0.113 0.000 1.112 9 L HN 0.537 nan 8.230 nan 0.000 0.465 10 T N 1.757 116.361 114.554 0.084 0.000 3.128 10 T HA 0.306 4.655 4.350 -0.000 0.000 0.363 10 T C 0.539 175.149 174.700 -0.150 0.000 1.610 10 T CA -0.521 61.613 62.100 0.058 0.000 1.126 10 T CB 0.643 69.599 68.868 0.146 0.000 1.416 10 T HN 0.558 nan 8.240 nan 0.000 0.480 11 L N 1.745 122.747 121.223 -0.368 0.000 3.337 11 L HA -0.400 3.940 4.340 -0.000 0.000 0.183 11 L C 2.411 179.165 176.870 -0.194 0.000 4.320 11 L CA 2.625 57.289 54.840 -0.293 0.000 0.447 11 L CB -1.172 40.808 42.059 -0.132 0.000 3.403 11 L HN 0.690 nan 8.230 nan 0.000 0.412 12 R N 0.136 120.568 120.500 -0.115 0.000 2.097 12 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 12 R C 1.768 178.017 176.300 -0.085 0.000 1.135 12 R CA 2.571 58.624 56.100 -0.078 0.000 0.934 12 R CB -0.547 29.724 30.300 -0.047 0.000 0.846 12 R HN 0.658 nan 8.270 nan 0.000 0.431 13 D N -0.894 119.454 120.400 -0.087 0.000 2.149 13 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 13 D C 1.814 178.057 176.300 -0.094 0.000 0.990 13 D CA 1.542 55.499 54.000 -0.071 0.000 0.839 13 D CB -0.068 40.704 40.800 -0.046 0.000 0.948 13 D HN 0.055 nan 8.370 nan 0.000 0.460 14 V N 0.274 120.088 119.914 -0.167 0.000 2.295 14 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 14 V C 2.437 178.465 176.094 -0.109 0.000 1.049 14 V CA 1.875 64.074 62.300 -0.168 0.000 1.024 14 V CB -0.621 31.021 31.823 -0.302 0.000 0.648 14 V HN 0.255 nan 8.190 nan 0.000 0.447 15 S N -0.605 115.031 115.700 -0.106 0.000 2.399 15 S HA -0.226 4.244 4.470 -0.000 0.000 0.231 15 S C 1.874 176.443 174.600 -0.051 0.000 1.022 15 S CA 1.732 59.890 58.200 -0.071 0.000 0.983 15 S CB -0.287 62.873 63.200 -0.066 0.000 0.803 15 S HN 0.725 nan 8.310 nan 0.000 0.480 16 E N -0.167 120.002 120.200 -0.050 0.000 2.427 16 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 16 E C 1.694 178.277 176.600 -0.029 0.000 1.028 16 E CA 0.643 57.022 56.400 -0.035 0.000 0.864 16 E CB 0.000 29.681 29.700 -0.032 0.000 0.813 16 E HN 0.610 nan 8.360 nan 0.000 0.514 17 A N 0.329 123.129 122.820 -0.034 0.000 2.192 17 A HA 0.031 4.351 4.320 -0.000 0.000 0.208 17 A C 2.064 179.635 177.584 -0.022 0.000 1.220 17 A CA 0.434 52.457 52.037 -0.024 0.000 0.900 17 A CB 0.239 19.226 19.000 -0.022 0.000 0.937 17 A HN 0.222 nan 8.150 nan 0.000 0.487 18 S N -1.996 113.687 115.700 -0.029 0.000 2.441 18 S HA 0.391 4.860 4.470 -0.000 0.000 0.224 18 S C 1.614 176.201 174.600 -0.021 0.000 1.043 18 S CA 1.311 59.496 58.200 -0.024 0.000 0.948 18 S CB -0.075 63.107 63.200 -0.031 0.000 0.810 18 S HN 1.797 nan 8.310 nan 0.000 0.504 19 G N 0.898 109.683 108.800 -0.024 0.000 2.176 19 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 19 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 19 G C 0.161 175.049 174.900 -0.021 0.000 0.986 19 G CA 0.062 45.150 45.100 -0.020 0.000 0.643 19 G HN 1.576 nan 8.290 nan 0.000 0.522 20 V N -0.544 119.355 119.914 -0.025 0.000 2.567 20 V HA 0.820 4.940 4.120 -0.000 0.000 0.289 20 V C 1.034 177.111 176.094 -0.028 0.000 1.049 20 V CA -0.050 62.236 62.300 -0.024 0.000 0.969 20 V CB 1.438 33.247 31.823 -0.023 0.000 0.995 20 V HN 1.314 nan 8.190 nan 0.000 0.471 21 S N 2.618 118.304 115.700 -0.024 0.000 2.599 21 S HA -0.037 4.433 4.470 -0.000 0.000 0.303 21 S C 0.396 174.977 174.600 -0.031 0.000 1.267 21 S CA 0.422 58.607 58.200 -0.024 0.000 1.055 21 S CB -0.255 62.934 63.200 -0.019 0.000 0.790 21 S HN 1.103 nan 8.310 nan 0.000 0.500 25 V N 2.516 122.412 119.914 -0.030 0.000 2.332 25 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 25 V C 2.952 179.027 176.094 -0.032 0.000 1.055 25 V CA 2.579 64.854 62.300 -0.042 0.000 1.038 25 V CB -0.849 30.931 31.823 -0.073 0.000 0.651 25 V HN 0.689 nan 8.190 nan 0.000 0.450 26 S N -0.394 115.289 115.700 -0.028 0.000 2.370 26 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 26 S C 2.232 176.832 174.600 -0.001 0.000 1.033 26 S CA 2.065 60.257 58.200 -0.012 0.000 1.011 26 S CB -0.319 62.874 63.200 -0.011 0.000 0.852 26 S HN 0.575 nan 8.310 nan 0.000 0.457 27 R N 0.209 120.706 120.500 -0.004 0.000 2.066 27 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 27 R C 2.149 178.451 176.300 0.003 0.000 1.131 27 R CA 1.658 57.758 56.100 -0.000 0.000 0.955 27 R CB -0.632 29.666 30.300 -0.003 0.000 0.851 27 R HN 0.381 nan 8.270 nan 0.000 0.432 28 V N 1.869 121.783 119.914 -0.000 0.000 2.313 28 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 28 V C 1.442 177.544 176.094 0.014 0.000 1.070 28 V CA 1.487 63.789 62.300 0.004 0.000 1.057 28 V CB -0.429 31.393 31.823 -0.001 0.000 0.653 28 V HN 0.295 nan 8.190 nan 0.000 0.450 29 L N 1.052 122.289 121.223 0.022 0.000 2.395 29 L HA 0.291 4.631 4.340 -0.000 0.000 0.268 29 L C 1.211 178.097 176.870 0.026 0.000 1.223 29 L CA 0.183 55.045 54.840 0.036 0.000 1.093 29 L CB -0.128 41.971 42.059 0.066 0.000 1.349 29 L HN 0.256 nan 8.230 nan 0.000 0.427 30 R N 0.573 121.084 120.500 0.019 0.000 3.812 30 R HA 0.055 4.395 4.340 -0.000 0.000 0.036 30 R C -0.687 175.619 176.300 0.009 0.000 0.803 30 R CA -0.437 55.670 56.100 0.013 0.000 2.637 30 R CB 0.155 30.462 30.300 0.010 0.000 1.197 30 R HN 0.528 nan 8.270 nan 0.000 0.488 31 N N 0.920 119.625 118.700 0.008 0.000 2.468 31 N HA -0.113 4.626 4.740 -0.000 0.000 0.274 31 N C 0.317 175.830 175.510 0.005 0.000 1.380 31 N CA 1.166 54.220 53.050 0.006 0.000 0.782 31 N CB -0.155 38.336 38.487 0.006 0.000 0.898 31 N HN 0.554 nan 8.380 nan 0.000 0.496 32 R N 0.237 120.739 120.500 0.004 0.000 1.913 32 R HA 0.063 4.403 4.340 -0.000 0.000 0.032 32 R C 0.583 176.884 176.300 0.002 0.000 0.820 32 R CA 0.996 57.098 56.100 0.003 0.000 3.383 32 R CB -0.411 29.891 30.300 0.003 0.000 0.903 32 R HN 0.399 nan 8.270 nan 0.000 0.563 33 G N 2.512 111.313 108.800 0.002 0.000 3.515 33 G HA2 0.354 4.314 3.960 -0.000 0.000 0.288 33 G HA3 0.354 4.314 3.960 -0.000 0.000 0.288 33 G C -0.012 174.889 174.900 0.001 0.000 1.012 33 G CA 0.641 45.742 45.100 0.001 0.000 1.689 33 G HN 0.456 nan 8.290 nan 0.000 0.572 34 D N 0.705 121.105 120.400 0.001 0.000 4.187 34 D HA -0.311 4.329 4.640 -0.000 0.000 0.175 34 D C 0.822 177.122 176.300 0.000 0.000 0.709 34 D CA 2.332 56.332 54.000 0.000 0.000 1.055 34 D CB -0.919 39.881 40.800 -0.000 0.000 0.477 34 D HN 1.211 nan 8.370 nan 0.000 0.438 35 V N -0.852 119.062 119.914 -0.000 0.000 4.056 35 V HA -0.191 3.929 4.120 -0.000 0.000 0.459 35 V C 0.757 176.851 176.094 -0.001 0.000 0.682 35 V CA 1.234 63.533 62.300 -0.001 0.000 1.872 35 V CB -1.792 30.031 31.823 -0.001 0.000 2.268 35 V HN 0.763 nan 8.190 nan 0.000 0.494 36 S N 2.986 118.685 115.700 -0.001 0.000 2.537 36 S HA -0.048 4.422 4.470 -0.000 0.000 0.280 36 S C 0.979 175.579 174.600 -0.000 0.000 1.335 36 S CA 0.553 58.752 58.200 -0.001 0.000 1.025 36 S CB 0.320 63.520 63.200 -0.001 0.000 0.836 36 S HN 0.795 nan 8.310 nan 0.000 0.523 37 D N 2.726 123.126 120.400 0.000 0.000 2.344 37 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 37 D C 0.971 177.271 176.300 0.000 0.000 1.159 37 D CA 0.513 54.514 54.000 0.001 0.000 0.859 37 D CB 0.031 40.832 40.800 0.002 0.000 0.925 37 D HN 0.521 nan 8.370 nan 0.000 0.510 38 A N -0.338 122.482 122.820 -0.001 0.000 2.211 38 A HA 0.026 4.346 4.320 -0.000 0.000 0.208 38 A C 1.887 179.470 177.584 -0.003 0.000 1.250 38 A CA 0.185 52.221 52.037 -0.001 0.000 0.935 38 A CB 0.631 19.630 19.000 -0.002 0.000 0.982 38 A HN 0.157 nan 8.150 nan 0.000 0.490 39 T N -2.089 112.463 114.554 -0.003 0.000 3.010 39 T HA 0.182 4.532 4.350 -0.000 0.000 0.257 39 T C 1.611 176.308 174.700 -0.005 0.000 1.020 39 T CA 0.587 62.684 62.100 -0.005 0.000 0.938 39 T CB -0.130 68.735 68.868 -0.006 0.000 1.049 39 T HN 0.398 nan 8.240 nan 0.000 0.522 40 R N -0.494 120.005 120.500 -0.002 0.000 2.250 40 R HA 0.433 4.773 4.340 -0.000 0.000 0.194 40 R C 2.276 178.578 176.300 0.003 0.000 0.927 40 R CA 0.825 56.925 56.100 0.001 0.000 1.052 40 R CB -0.035 30.266 30.300 0.002 0.000 1.055 40 R HN 0.285 nan 8.270 nan 0.000 0.537 41 A N 0.758 123.579 122.820 0.003 0.000 2.016 41 A HA -0.047 4.272 4.320 -0.000 0.000 0.217 41 A C 2.028 179.614 177.584 0.003 0.000 1.162 41 A CA 0.657 52.697 52.037 0.004 0.000 0.662 41 A CB -0.271 18.731 19.000 0.003 0.000 0.812 41 A HN 0.228 nan 8.150 nan 0.000 0.450 42 R N -0.322 120.178 120.500 -0.000 0.000 2.090 42 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 42 R C 1.799 178.096 176.300 -0.004 0.000 1.110 42 R CA 1.466 57.565 56.100 -0.002 0.000 0.973 42 R CB -0.264 30.033 30.300 -0.005 0.000 0.869 42 R HN 0.285 nan 8.270 nan 0.000 0.440 43 V N 1.426 121.336 119.914 -0.006 0.000 2.237 43 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 43 V C 2.345 178.440 176.094 0.002 0.000 1.046 43 V CA 1.804 64.097 62.300 -0.011 0.000 1.007 43 V CB -0.463 31.352 31.823 -0.013 0.000 0.638 43 V HN 0.321 nan 8.190 nan 0.000 0.445 44 L N 0.260 121.492 121.223 0.014 0.000 2.083 44 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 44 L C 2.707 179.593 176.870 0.028 0.000 1.083 44 L CA 1.529 56.387 54.840 0.031 0.000 0.752 44 L CB -0.865 41.210 42.059 0.027 0.000 0.899 44 L HN 0.365 nan 8.230 nan 0.000 0.433 45 A N 0.098 122.927 122.820 0.016 0.000 1.933 45 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 45 A C 2.546 180.138 177.584 0.014 0.000 1.175 45 A CA 1.668 53.713 52.037 0.013 0.000 0.628 45 A CB -0.609 18.395 19.000 0.007 0.000 0.814 45 A HN 0.394 nan 8.150 nan 0.000 0.444 46 A N -0.225 122.600 122.820 0.009 0.000 1.930 46 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 46 A C 2.472 180.066 177.584 0.018 0.000 1.175 46 A CA 1.831 53.871 52.037 0.004 0.000 0.627 46 A CB -0.893 18.099 19.000 -0.013 0.000 0.815 46 A HN 0.981 nan 8.150 nan 0.000 0.443 47 A N -0.110 122.732 122.820 0.036 0.000 1.898 47 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 47 A C 2.107 179.750 177.584 0.098 0.000 1.181 47 A CA 1.912 54.008 52.037 0.097 0.000 0.620 47 A CB -0.442 18.665 19.000 0.178 0.000 0.819 47 A HN 0.528 nan 8.150 nan 0.000 0.442 48 K N -0.596 119.842 120.400 0.063 0.000 2.209 48 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 48 K C 1.825 178.444 176.600 0.033 0.000 1.048 48 K CA 1.352 57.664 56.287 0.042 0.000 0.940 48 K CB -0.032 32.484 32.500 0.027 0.000 0.729 48 K HN 0.398 nan 8.250 nan 0.000 0.451 49 E N 0.618 120.836 120.200 0.030 0.000 2.046 49 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 49 E C 2.033 178.649 176.600 0.027 0.000 0.982 49 E CA 0.915 57.328 56.400 0.022 0.000 0.800 49 E CB -0.017 29.692 29.700 0.014 0.000 0.756 49 E HN 0.344 nan 8.360 nan 0.000 0.449 50 L N -0.872 120.375 121.223 0.039 0.000 2.156 50 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 50 L C 1.621 178.526 176.870 0.058 0.000 1.095 50 L CA 1.013 55.882 54.840 0.047 0.000 0.770 50 L CB -0.102 41.991 42.059 0.056 0.000 0.914 50 L HN 0.318 nan 8.230 nan 0.000 0.439 51 G N -1.765 107.077 108.800 0.070 0.000 2.154 51 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.186 51 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.186 51 G C -0.065 174.871 174.900 0.061 0.000 1.000 51 G CA -0.469 44.660 45.100 0.048 0.000 0.664 51 G HN 0.184 nan 8.290 nan 0.000 0.513 52 Y N 1.309 121.601 120.300 -0.013 0.000 2.377 52 Y HA 0.498 5.048 4.550 -0.000 0.000 0.330 52 Y C 0.238 176.128 175.900 -0.016 0.000 1.108 52 Y CA -0.254 57.837 58.100 -0.015 0.000 1.308 52 Y CB 1.177 39.629 38.460 -0.013 0.000 1.216 52 Y HN 0.144 nan 8.280 nan 0.000 0.518 53 V N 9.190 128.720 119.914 -0.639 0.000 2.357 53 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 53 V C -1.980 173.733 176.094 -0.635 0.000 1.018 53 V CA -1.940 60.101 62.300 -0.431 0.000 0.841 53 V CB 1.076 32.732 31.823 -0.280 0.000 0.991 53 V HN 0.760 nan 8.190 nan 0.000 0.437 54 P HA 0.015 nan 4.420 nan 0.000 0.267 54 P C -0.422 176.799 177.300 -0.131 0.000 1.200 54 P CA -0.201 62.842 63.100 -0.094 0.000 0.772 54 P CB 0.655 32.389 31.700 0.057 0.000 0.855 55 N N 2.896 121.556 118.700 -0.067 0.000 2.448 55 N HA -0.007 4.733 4.740 -0.000 0.000 0.250 55 N C 0.829 176.317 175.510 -0.037 0.000 1.136 55 N CA -0.058 52.954 53.050 -0.063 0.000 0.953 55 N CB 0.286 38.757 38.487 -0.027 0.000 1.251 55 N HN 0.157 nan 8.380 nan 0.000 0.502 56 K N 2.670 123.039 120.400 -0.051 0.000 2.167 56 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 56 K C 0.860 177.442 176.600 -0.030 0.000 1.052 56 K CA 0.322 56.588 56.287 -0.035 0.000 0.956 56 K CB -0.232 32.244 32.500 -0.039 0.000 0.735 56 K HN 0.708 nan 8.250 nan 0.000 0.451 57 I N -0.398 120.146 120.570 -0.043 0.000 2.755 57 I HA 0.104 4.274 4.170 -0.000 0.000 0.303 57 I C 0.414 176.520 176.117 -0.019 0.000 1.168 57 I CA 0.061 61.340 61.300 -0.035 0.000 1.588 57 I CB -0.099 37.868 38.000 -0.055 0.000 1.509 57 I HN -0.147 nan 8.210 nan 0.000 0.734 58 A N 4.647 127.462 122.820 -0.009 0.000 2.592 58 A HA 0.544 4.864 4.320 -0.000 0.000 0.290 58 A C 0.811 178.395 177.584 0.001 0.000 0.998 58 A CA -0.102 51.933 52.037 -0.003 0.000 0.983 58 A CB -0.017 18.983 19.000 -0.001 0.000 1.240 58 A HN 0.748 nan 8.150 nan 0.000 0.535 59 G N 0.526 109.328 108.800 0.002 0.000 2.358 59 G HA2 0.489 4.449 3.960 -0.000 0.000 0.273 59 G HA3 0.489 4.449 3.960 -0.000 0.000 0.273 59 G C 0.258 175.162 174.900 0.006 0.000 1.215 59 G CA 0.440 45.544 45.100 0.005 0.000 0.910 59 G HN 0.911 nan 8.290 nan 0.000 0.467 60 A N 3.503 126.325 122.820 0.003 0.000 2.798 60 A HA 0.595 4.915 4.320 -0.000 0.000 0.316 60 A C 0.923 178.506 177.584 -0.001 0.000 1.506 60 A CA -0.341 51.697 52.037 0.002 0.000 1.162 60 A CB -0.573 18.427 19.000 0.001 0.000 1.138 60 A HN 1.017 nan 8.150 nan 0.000 0.532 61 L N 0.315 121.536 121.223 -0.002 0.000 6.828 61 L HA -0.413 3.927 4.340 -0.000 0.000 0.053 61 L C 2.357 179.222 176.870 -0.009 0.000 1.638 61 L CA 2.129 56.963 54.840 -0.010 0.000 1.687 61 L CB -1.637 40.414 42.059 -0.013 0.000 2.704 61 L HN 0.770 nan 8.230 nan 0.000 1.061 62 A N -1.221 121.591 122.820 -0.013 0.000 1.986 62 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 62 A C 2.229 179.809 177.584 -0.007 0.000 1.171 62 A CA 2.993 55.023 52.037 -0.012 0.000 0.640 62 A CB -0.774 18.218 19.000 -0.013 0.000 0.811 62 A HN 0.707 nan 8.150 nan 0.000 0.451 63 S N -0.166 115.531 115.700 -0.005 0.000 2.462 63 S HA -0.165 4.304 4.470 -0.000 0.000 0.219 63 S C 0.886 175.486 174.600 -0.001 0.000 1.048 63 S CA 1.344 59.543 58.200 -0.003 0.000 1.119 63 S CB -0.459 62.740 63.200 -0.002 0.000 1.100 63 S HN 0.645 nan 8.310 nan 0.000 0.411 64 N N 0.832 119.532 118.700 0.000 0.000 2.426 64 N HA 0.383 5.123 4.740 -0.000 0.000 0.275 64 N C -0.993 174.520 175.510 0.004 0.000 1.019 64 N CA -0.167 52.884 53.050 0.002 0.000 0.941 64 N CB 0.748 39.236 38.487 0.002 0.000 1.123 64 N HN 0.297 nan 8.380 nan 0.000 0.486 65 R N 1.059 121.562 120.500 0.005 0.000 2.803 65 R HA 0.518 4.858 4.340 -0.000 0.000 0.276 65 R C -0.431 175.875 176.300 0.010 0.000 0.978 65 R CA -1.129 54.977 56.100 0.010 0.000 0.939 65 R CB 1.412 31.717 30.300 0.009 0.000 1.179 65 R HN 0.371 nan 8.270 nan 0.000 0.472 66 V N -0.004 119.920 119.914 0.017 0.000 3.133 66 V HA 0.095 4.215 4.120 -0.000 0.000 0.305 66 V C 0.938 177.039 176.094 0.011 0.000 1.084 66 V CA -0.729 61.576 62.300 0.009 0.000 1.089 66 V CB 0.937 32.764 31.823 0.006 0.000 1.073 66 V HN 0.945 nan 8.190 nan 0.000 0.477 67 N N 1.351 120.053 118.700 0.002 0.000 2.523 67 N HA 0.021 4.761 4.740 -0.000 0.000 0.208 67 N C -0.156 175.360 175.510 0.010 0.000 1.313 67 N CA 0.064 53.116 53.050 0.004 0.000 0.853 67 N CB -0.239 38.245 38.487 -0.004 0.000 1.090 67 N HN 0.814 nan 8.380 nan 0.000 0.463 68 L N 0.372 121.609 121.223 0.023 0.000 2.312 68 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 68 L C -0.767 176.130 176.870 0.044 0.000 1.070 68 L CA -0.676 54.188 54.840 0.040 0.000 0.805 68 L CB 1.349 43.453 42.059 0.074 0.000 1.174 68 L HN -0.178 nan 8.230 nan 0.000 0.434 69 V N 5.315 125.253 119.914 0.040 0.000 2.326 69 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 69 V C 0.289 176.406 176.094 0.038 0.000 1.015 69 V CA -0.630 61.689 62.300 0.032 0.000 0.823 69 V CB 1.342 33.178 31.823 0.023 0.000 1.009 69 V HN 0.880 nan 8.190 nan 0.000 0.436 70 A N 5.445 128.285 122.820 0.033 0.000 2.396 70 A HA 0.592 4.912 4.320 -0.000 0.000 0.279 70 A C -0.222 177.363 177.584 0.002 0.000 1.165 70 A CA -0.127 51.925 52.037 0.025 0.000 0.824 70 A CB 0.284 19.282 19.000 -0.003 0.000 1.100 70 A HN 0.679 nan 8.150 nan 0.000 0.516 71 V N 5.365 125.282 119.914 0.005 0.000 2.328 71 V HA 0.295 4.415 4.120 -0.000 0.000 0.278 71 V C -0.194 175.874 176.094 -0.043 0.000 1.021 71 V CA -0.012 62.283 62.300 -0.008 0.000 0.838 71 V CB 0.708 32.537 31.823 0.011 0.000 0.999 71 V HN 0.718 nan 8.190 nan 0.000 0.447 72 I N 7.200 127.727 120.570 -0.072 0.000 2.354 72 I HA 0.554 4.724 4.170 -0.000 0.000 0.286 72 I C -0.158 175.848 176.117 -0.185 0.000 1.007 72 I CA -0.289 60.941 61.300 -0.117 0.000 1.167 72 I CB 1.075 39.009 38.000 -0.110 0.000 1.320 72 I HN 0.592 nan 8.210 nan 0.000 0.458 73 I N 4.614 125.011 120.570 -0.288 0.000 2.892 73 I HA 0.594 4.764 4.170 -0.000 0.000 0.306 73 I C -2.231 173.536 176.117 -0.583 0.000 1.078 73 I CA -2.088 58.872 61.300 -0.567 0.000 1.032 73 I CB 2.401 39.926 38.000 -0.792 0.000 1.229 73 I HN 0.173 nan 8.210 nan 0.000 0.435 74 P HA 0.008 nan 4.420 nan 0.000 0.224 74 P C 0.457 177.342 177.300 -0.692 0.000 1.157 74 P CA 0.732 63.329 63.100 -0.839 0.000 0.799 74 P CB 0.560 31.427 31.700 -1.388 0.000 0.809 75 S N -1.532 113.835 115.700 -0.556 0.000 2.570 75 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 75 S C -0.468 174.118 174.600 -0.023 0.000 1.149 75 S CA -0.659 57.438 58.200 -0.171 0.000 0.837 75 S CB 0.712 63.944 63.200 0.052 0.000 1.124 75 S HN -0.080 nan 8.310 nan 0.000 0.465 76 L N 2.154 123.404 121.223 0.046 0.000 3.217 76 L HA 0.291 4.631 4.340 -0.000 0.000 0.288 76 L C 1.143 178.069 176.870 0.094 0.000 1.202 76 L CA 0.052 54.943 54.840 0.085 0.000 1.027 76 L CB 0.680 42.763 42.059 0.040 0.000 1.427 76 L HN 0.582 nan 8.230 nan 0.000 0.600 77 S N -0.176 115.587 115.700 0.104 0.000 2.470 77 S HA 0.056 4.526 4.470 -0.000 0.000 0.222 77 S C 0.713 175.378 174.600 0.107 0.000 1.024 77 S CA -0.017 58.240 58.200 0.095 0.000 0.931 77 S CB -0.100 63.156 63.200 0.092 0.000 0.791 77 S HN 0.518 nan 8.310 nan 0.000 0.513 81 F N 1.537 121.506 119.950 0.032 0.000 2.365 81 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 81 F C -0.452 175.356 175.800 0.013 0.000 1.090 81 F CA 1.667 59.679 58.000 0.020 0.000 1.408 81 F CB -1.654 37.351 39.000 0.007 0.000 1.060 81 F HN 0.314 nan 8.300 nan 0.000 0.534 82 P HA -0.167 nan 4.420 nan 0.000 0.217 82 P C 1.499 178.828 177.300 0.048 0.000 1.150 82 P CA 1.289 64.439 63.100 0.084 0.000 0.832 82 P CB 0.123 31.858 31.700 0.059 0.000 0.787 83 E N -0.444 119.764 120.200 0.014 0.000 2.072 83 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 83 E C 1.889 178.492 176.600 0.006 0.000 0.985 83 E CA 0.897 57.294 56.400 -0.006 0.000 0.801 83 E CB -1.208 28.469 29.700 -0.039 0.000 0.750 83 E HN -0.087 nan 8.360 nan 0.000 0.452 84 V N 0.789 120.708 119.914 0.010 0.000 2.332 84 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 84 V C 2.361 178.498 176.094 0.072 0.000 1.055 84 V CA 1.626 63.951 62.300 0.043 0.000 1.038 84 V CB -0.573 31.304 31.823 0.091 0.000 0.651 84 V HN 0.291 nan 8.190 nan 0.000 0.450 85 L N 0.071 121.346 121.223 0.087 0.000 2.201 85 L HA -0.098 4.241 4.340 -0.000 0.000 0.212 85 L C 2.350 179.246 176.870 0.045 0.000 1.105 85 L CA 2.205 57.087 54.840 0.071 0.000 0.775 85 L CB -1.001 41.101 42.059 0.072 0.000 0.913 85 L HN 0.340 nan 8.230 nan 0.000 0.440 86 T N -0.752 113.823 114.554 0.035 0.000 2.777 86 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 86 T C 1.678 176.390 174.700 0.020 0.000 1.040 86 T CA 1.210 63.323 62.100 0.023 0.000 1.141 86 T CB -0.738 68.139 68.868 0.015 0.000 0.868 86 T HN 0.561 nan 8.240 nan 0.000 0.444 87 G N 1.018 109.830 108.800 0.021 0.000 2.421 87 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 87 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 87 G C 1.534 176.449 174.900 0.024 0.000 1.143 87 G CA 0.207 45.318 45.100 0.019 0.000 0.784 87 G HN 0.464 nan 8.290 nan 0.000 0.541 88 I N 0.656 121.245 120.570 0.032 0.000 2.179 88 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 88 I C 2.567 178.698 176.117 0.025 0.000 1.088 88 I CA 1.219 62.538 61.300 0.032 0.000 1.357 88 I CB -0.303 37.721 38.000 0.041 0.000 1.051 88 I HN 0.177 nan 8.210 nan 0.000 0.409 89 N N 0.233 118.947 118.700 0.023 0.000 2.142 89 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 89 N C 1.842 177.361 175.510 0.014 0.000 1.023 89 N CA 0.947 54.008 53.050 0.018 0.000 0.852 89 N CB -0.019 38.478 38.487 0.017 0.000 0.998 89 N HN 0.335 nan 8.380 nan 0.000 0.424 90 Q N 0.027 119.835 119.800 0.014 0.000 2.152 90 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 90 Q C 1.941 177.947 176.000 0.011 0.000 0.985 90 Q CA 1.236 57.045 55.803 0.011 0.000 0.863 90 Q CB -0.026 28.718 28.738 0.010 0.000 0.904 90 Q HN 0.269 nan 8.270 nan 0.000 0.422 91 V N 0.617 120.538 119.914 0.013 0.000 2.346 91 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 91 V C 1.985 178.086 176.094 0.011 0.000 1.037 91 V CA 1.262 63.569 62.300 0.012 0.000 1.029 91 V CB -0.272 31.559 31.823 0.015 0.000 0.663 91 V HN 0.330 nan 8.190 nan 0.000 0.454 92 L N -0.347 120.883 121.223 0.013 0.000 2.478 92 L HA -0.029 4.311 4.340 -0.000 0.000 0.223 92 L C 2.408 179.283 176.870 0.008 0.000 1.140 92 L CA 0.738 55.584 54.840 0.011 0.000 0.842 92 L CB -0.497 41.570 42.059 0.013 0.000 0.953 92 L HN 0.407 nan 8.230 nan 0.000 0.452 93 E N 0.613 120.818 120.200 0.008 0.000 2.085 93 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 93 E C 0.962 177.565 176.600 0.005 0.000 0.994 93 E CA 1.373 57.776 56.400 0.006 0.000 0.801 93 E CB 0.104 29.808 29.700 0.006 0.000 0.743 93 E HN 0.509 nan 8.360 nan 0.000 0.453 94 D N 0.279 120.682 120.400 0.005 0.000 2.349 94 D HA -0.034 4.606 4.640 -0.000 0.000 0.224 94 D C 0.931 177.234 176.300 0.004 0.000 1.029 94 D CA 0.419 54.421 54.000 0.004 0.000 0.879 94 D CB 0.184 40.986 40.800 0.005 0.000 0.906 94 D HN 0.218 nan 8.370 nan 0.000 0.528 95 T N -1.937 112.620 114.554 0.005 0.000 2.893 95 T HA 0.317 4.667 4.350 -0.000 0.000 0.279 95 T C 0.852 175.554 174.700 0.003 0.000 0.991 95 T CA -0.543 61.560 62.100 0.004 0.000 0.950 95 T CB 2.296 71.167 68.868 0.006 0.000 1.223 95 T HN -0.337 nan 8.240 nan 0.000 0.585 96 E N -0.600 119.601 120.200 0.002 0.000 2.463 96 E HA 0.325 4.675 4.350 -0.000 0.000 0.193 96 E C -0.118 176.482 176.600 0.001 0.000 1.041 96 E CA -0.133 56.267 56.400 0.000 0.000 0.879 96 E CB -0.529 29.172 29.700 0.000 0.000 0.997 96 E HN 0.588 nan 8.360 nan 0.000 0.478 97 L N 1.370 122.595 121.223 0.003 0.000 2.350 97 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 97 L C -0.028 176.845 176.870 0.005 0.000 1.099 97 L CA -0.626 54.218 54.840 0.005 0.000 0.808 97 L CB 1.117 43.181 42.059 0.008 0.000 1.149 97 L HN -0.046 nan 8.230 nan 0.000 0.442 98 Q N 5.843 125.646 119.800 0.006 0.000 2.327 98 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 98 Q C -2.633 173.375 176.000 0.014 0.000 1.022 98 Q CA -1.786 54.020 55.803 0.005 0.000 0.773 98 Q CB 2.055 30.790 28.738 -0.004 0.000 1.251 98 Q HN 0.174 nan 8.270 nan 0.000 0.457 99 P HA 0.235 nan 4.420 nan 0.000 0.290 99 P C -1.239 176.077 177.300 0.027 0.000 1.276 99 P CA -0.453 62.662 63.100 0.025 0.000 0.808 99 P CB 1.702 33.416 31.700 0.024 0.000 0.966 100 V N 4.421 124.359 119.914 0.040 0.000 2.735 100 V HA 0.307 4.427 4.120 -0.000 0.000 0.310 100 V C -0.572 175.550 176.094 0.047 0.000 1.061 100 V CA -0.943 61.385 62.300 0.046 0.000 0.913 100 V CB 2.543 34.404 31.823 0.063 0.000 1.005 100 V HN 0.231 nan 8.190 nan 0.000 0.428 101 V N 5.410 125.345 119.914 0.035 0.000 2.439 101 V HA 0.732 4.852 4.120 -0.000 0.000 0.282 101 V C 0.750 176.851 176.094 0.012 0.000 1.039 101 V CA 0.163 62.471 62.300 0.014 0.000 0.913 101 V CB 1.328 33.153 31.823 0.004 0.000 0.983 101 V HN 1.027 nan 8.190 nan 0.000 0.460 102 G N 3.420 112.209 108.800 -0.017 0.000 2.470 102 G HA2 0.595 4.555 3.960 -0.000 0.000 0.320 102 G HA3 0.595 4.555 3.960 -0.000 0.000 0.320 102 G C -1.038 173.813 174.900 -0.081 0.000 1.245 102 G CA -0.437 44.646 45.100 -0.029 0.000 0.935 102 G HN 0.536 nan 8.290 nan 0.000 0.476 103 V N 1.925 121.793 119.914 -0.076 0.000 2.439 103 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 103 V C 1.323 177.350 176.094 -0.112 0.000 1.039 103 V CA 0.190 62.420 62.300 -0.116 0.000 0.913 103 V CB 1.413 33.186 31.823 -0.084 0.000 0.983 103 V HN 0.980 nan 8.190 nan 0.000 0.460 104 T N -1.580 112.877 114.554 -0.161 0.000 2.990 104 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 104 T C 0.575 175.217 174.700 -0.098 0.000 1.041 104 T CA 0.459 62.483 62.100 -0.126 0.000 1.010 104 T CB -0.044 68.739 68.868 -0.142 0.000 1.003 104 T HN 0.654 nan 8.240 nan 0.000 0.499 105 D N 0.798 121.118 120.400 -0.134 0.000 3.012 105 D HA -0.233 4.407 4.640 -0.000 0.000 0.222 105 D C -0.090 176.301 176.300 0.152 0.000 1.167 105 D CA 1.183 55.180 54.000 -0.004 0.000 0.854 105 D CB -1.902 38.924 40.800 0.044 0.000 1.107 105 D HN 0.664 nan 8.370 nan 0.000 0.421 106 Y N -3.627 116.652 120.300 -0.036 0.000 4.929 106 Y HA -0.313 4.236 4.550 -0.000 0.000 0.253 106 Y C 1.006 176.900 175.900 -0.011 0.000 0.946 106 Y CA 0.705 58.795 58.100 -0.016 0.000 1.905 106 Y CB -1.629 36.831 38.460 -0.001 0.000 1.400 106 Y HN 0.290 nan 8.280 nan 0.000 0.531 107 L N 3.852 125.133 121.223 0.097 0.000 2.315 107 L HA 0.112 4.452 4.340 -0.000 0.000 0.283 107 L C -0.971 175.914 176.870 0.025 0.000 1.089 107 L CA -1.573 53.300 54.840 0.054 0.000 0.833 107 L CB 0.650 42.726 42.059 0.028 0.000 1.170 107 L HN -0.185 nan 8.230 nan 0.000 0.442 108 P HA -0.203 nan 4.420 nan 0.000 0.218 108 P C 1.028 178.326 177.300 -0.003 0.000 1.148 108 P CA 1.221 64.327 63.100 0.011 0.000 0.822 108 P CB 0.149 31.853 31.700 0.006 0.000 0.784 109 E N 1.133 121.329 120.200 -0.007 0.000 2.106 109 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 109 E C 1.992 178.574 176.600 -0.030 0.000 0.984 109 E CA 1.089 57.476 56.400 -0.022 0.000 0.806 109 E CB -0.724 28.963 29.700 -0.022 0.000 0.750 109 E HN 0.247 nan 8.360 nan 0.000 0.458 110 K N 1.048 121.434 120.400 -0.023 0.000 2.155 110 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 110 K C 2.248 178.822 176.600 -0.043 0.000 1.052 110 K CA 1.139 57.407 56.287 -0.032 0.000 0.948 110 K CB 0.083 32.568 32.500 -0.025 0.000 0.728 110 K HN 0.183 nan 8.250 nan 0.000 0.448 111 E N 0.823 121.000 120.200 -0.039 0.000 2.106 111 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 111 E C 1.806 178.376 176.600 -0.051 0.000 0.984 111 E CA 1.095 57.465 56.400 -0.049 0.000 0.806 111 E CB 0.085 29.770 29.700 -0.026 0.000 0.750 111 E HN 0.316 nan 8.360 nan 0.000 0.458 112 E N 0.666 120.843 120.200 -0.038 0.000 2.110 112 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 112 E C 2.079 178.656 176.600 -0.039 0.000 0.988 112 E CA 1.199 57.576 56.400 -0.038 0.000 0.804 112 E CB 0.024 29.700 29.700 -0.040 0.000 0.745 112 E HN 0.114 nan 8.360 nan 0.000 0.458 113 K N 0.086 120.454 120.400 -0.054 0.000 2.031 113 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 113 K C 2.063 178.640 176.600 -0.038 0.000 1.049 113 K CA 1.167 57.421 56.287 -0.055 0.000 0.939 113 K CB 0.063 32.525 32.500 -0.063 0.000 0.717 113 K HN 0.004 nan 8.250 nan 0.000 0.438 114 V N 1.796 121.672 119.914 -0.064 0.000 2.343 114 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 114 V C 2.310 178.315 176.094 -0.149 0.000 1.051 114 V CA 1.524 63.762 62.300 -0.102 0.000 1.036 114 V CB -0.454 31.316 31.823 -0.089 0.000 0.654 114 V HN 0.367 nan 8.190 nan 0.000 0.451 115 L N -0.592 120.566 121.223 -0.109 0.000 2.046 115 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 115 L C 2.272 179.059 176.870 -0.139 0.000 1.077 115 L CA 2.151 56.915 54.840 -0.128 0.000 0.747 115 L CB -0.913 41.085 42.059 -0.102 0.000 0.896 115 L HN 0.460 nan 8.230 nan 0.000 0.432 116 Y N 0.475 120.650 120.300 -0.209 0.000 2.114 116 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 116 Y C 1.610 177.317 175.900 -0.322 0.000 1.143 116 Y CA 1.240 59.215 58.100 -0.210 0.000 1.135 116 Y CB -0.114 38.255 38.460 -0.152 0.000 0.980 116 Y HN 0.225 nan 8.280 nan 0.000 0.499 120 S N -0.423 114.992 115.700 -0.475 0.000 2.547 120 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 120 S C 1.025 175.595 174.600 -0.050 0.000 0.980 120 S CA 0.385 58.377 58.200 -0.348 0.000 0.941 120 S CB -0.311 62.619 63.200 -0.450 0.000 0.763 120 S HN 0.518 nan 8.310 nan 0.000 0.532 121 W N 1.592 122.831 121.300 -0.100 0.000 3.278 121 W HA 0.484 5.144 4.660 -0.000 0.000 0.308 121 W C 0.341 176.824 176.519 -0.061 0.000 1.253 121 W CA -0.906 56.398 57.345 -0.068 0.000 1.759 121 W CB -0.635 28.793 29.460 -0.054 0.000 1.093 121 W HN 0.163 nan 8.180 nan 0.000 0.648 122 R N -0.790 119.771 120.500 0.102 0.000 3.267 122 R HA -0.174 4.166 4.340 -0.000 0.000 0.254 122 R C -2.463 173.871 176.300 0.056 0.000 0.993 122 R CA 0.539 56.665 56.100 0.044 0.000 0.670 122 R CB -2.916 27.404 30.300 0.034 0.000 1.125 122 R HN 0.170 nan 8.270 nan 0.000 0.434 123 P HA 0.093 nan 4.420 nan 0.000 0.272 123 P C 0.456 177.771 177.300 0.025 0.000 1.254 123 P CA -0.249 62.887 63.100 0.060 0.000 0.795 123 P CB 0.576 32.315 31.700 0.066 0.000 1.022 124 S N -1.371 114.342 115.700 0.022 0.000 2.458 124 S HA 0.250 4.720 4.470 -0.000 0.000 0.223 124 S C 1.016 175.620 174.600 0.005 0.000 1.019 124 S CA 0.859 59.066 58.200 0.011 0.000 0.937 124 S CB -0.193 63.014 63.200 0.011 0.000 0.788 124 S HN 0.861 nan 8.310 nan 0.000 0.511 125 G N 0.035 108.839 108.800 0.006 0.000 2.623 125 G HA2 0.550 4.510 3.960 -0.000 0.000 0.290 125 G HA3 0.550 4.510 3.960 -0.000 0.000 0.290 125 G C -1.973 172.924 174.900 -0.005 0.000 1.437 125 G CA -0.471 44.628 45.100 -0.001 0.000 0.798 125 G HN 0.047 nan 8.290 nan 0.000 0.488 126 V N 0.643 120.549 119.914 -0.014 0.000 2.709 126 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 126 V C -0.542 175.543 176.094 -0.015 0.000 1.062 126 V CA -0.576 61.710 62.300 -0.024 0.000 0.901 126 V CB 1.814 33.607 31.823 -0.051 0.000 1.003 126 V HN 0.643 nan 8.190 nan 0.000 0.425 127 I N 5.745 126.309 120.570 -0.010 0.000 2.448 127 I HA 0.538 4.708 4.170 -0.000 0.000 0.281 127 I C -0.791 175.322 176.117 -0.005 0.000 1.027 127 I CA -0.236 61.068 61.300 0.007 0.000 1.111 127 I CB 1.682 39.698 38.000 0.026 0.000 1.236 127 I HN 0.498 nan 8.210 nan 0.000 0.452 128 I N 5.103 125.669 120.570 -0.006 0.000 2.569 128 I HA 0.681 4.850 4.170 -0.000 0.000 0.296 128 I C 0.061 176.203 176.117 0.040 0.000 1.028 128 I CA -0.499 60.788 61.300 -0.022 0.000 1.082 128 I CB 1.820 39.770 38.000 -0.084 0.000 1.264 128 I HN 0.621 nan 8.210 nan 0.000 0.429 129 A N 5.108 127.942 122.820 0.023 0.000 2.401 129 A HA 0.682 5.002 4.320 -0.000 0.000 0.259 129 A C 0.424 178.083 177.584 0.125 0.000 1.103 129 A CA 0.609 52.700 52.037 0.090 0.000 0.789 129 A CB -0.166 18.829 19.000 -0.008 0.000 1.035 129 A HN 1.544 nan 8.150 nan 0.000 0.491 130 G N -0.142 108.743 108.800 0.142 0.000 2.781 130 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.683 130 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.683 130 G C -0.003 174.916 174.900 0.031 0.000 1.390 130 G CA -0.126 45.018 45.100 0.073 0.000 0.850 130 G HN 1.188 nan 8.290 nan 0.000 0.557 131 L N -0.055 121.089 121.223 -0.133 0.000 2.693 131 L HA 0.327 4.667 4.340 -0.000 0.000 0.235 131 L C 0.630 177.156 176.870 -0.574 0.000 1.127 131 L CA 0.157 54.877 54.840 -0.201 0.000 0.914 131 L CB 0.288 42.305 42.059 -0.070 0.000 1.193 131 L HN 0.472 nan 8.230 nan 0.000 0.502 132 E N 0.272 119.994 120.200 -0.797 0.000 2.175 132 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 132 E C -0.781 175.203 176.600 -1.026 0.000 0.969 132 E CA -0.254 55.646 56.400 -0.834 0.000 0.796 132 E CB 0.998 30.158 29.700 -0.900 0.000 1.104 132 E HN 0.027 nan 8.360 nan 0.000 0.395 133 H N -0.150 118.830 119.070 -0.149 0.000 2.977 133 H HA 0.204 4.760 4.556 -0.000 0.000 0.350 133 H C 0.116 175.395 175.328 -0.082 0.000 1.238 133 H CA -0.813 55.173 56.048 -0.103 0.000 1.124 133 H CB 1.475 31.192 29.762 -0.075 0.000 1.866 133 H HN 0.480 nan 8.280 nan 0.000 0.550 134 S N -0.238 115.501 115.700 0.064 0.000 2.803 134 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 134 S C 0.937 175.545 174.600 0.013 0.000 0.962 134 S CA 1.023 59.232 58.200 0.016 0.000 0.968 134 S CB -0.244 62.959 63.200 0.005 0.000 0.786 134 S HN 0.764 nan 8.310 nan 0.000 0.527 135 E N -0.647 119.569 120.200 0.027 0.000 4.724 135 E HA -0.386 3.963 4.350 -0.000 0.000 0.169 135 E C 1.368 177.974 176.600 0.010 0.000 1.223 135 E CA 1.265 57.674 56.400 0.015 0.000 2.386 135 E CB -2.004 27.698 29.700 0.003 0.000 1.790 135 E HN 0.717 nan 8.360 nan 0.000 0.449 136 A N 0.810 123.631 122.820 0.002 0.000 1.930 136 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 136 A C 2.315 179.898 177.584 -0.001 0.000 1.175 136 A CA 2.569 54.604 52.037 -0.003 0.000 0.627 136 A CB -0.611 18.380 19.000 -0.015 0.000 0.815 136 A HN 0.675 nan 8.150 nan 0.000 0.443 137 A N -0.285 122.534 122.820 -0.002 0.000 1.929 137 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 137 A C 2.224 179.779 177.584 -0.048 0.000 1.176 137 A CA 1.569 53.590 52.037 -0.027 0.000 0.628 137 A CB -0.444 18.545 19.000 -0.019 0.000 0.816 137 A HN 0.540 nan 8.150 nan 0.000 0.444 138 R N -0.099 120.405 120.500 0.006 0.000 2.075 138 R HA 0.047 4.387 4.340 -0.000 0.000 0.232 138 R C 1.357 177.652 176.300 -0.009 0.000 1.126 138 R CA 0.899 57.007 56.100 0.014 0.000 0.963 138 R CB -0.454 29.884 30.300 0.063 0.000 0.858 138 R HN 0.488 nan 8.270 nan 0.000 0.435 142 D N 1.570 121.948 120.400 -0.037 0.000 2.183 142 D HA 0.011 4.651 4.640 -0.000 0.000 0.203 142 D C 1.602 177.890 176.300 -0.020 0.000 0.969 142 D CA 1.541 55.528 54.000 -0.020 0.000 0.842 142 D CB 0.530 41.324 40.800 -0.010 0.000 0.957 142 D HN 0.363 nan 8.370 nan 0.000 0.484 143 A N -0.284 122.522 122.820 -0.025 0.000 2.345 143 A HA 0.517 4.837 4.320 -0.000 0.000 0.225 143 A C 0.917 178.482 177.584 -0.031 0.000 1.243 143 A CA 0.208 52.231 52.037 -0.023 0.000 0.875 143 A CB 0.091 19.080 19.000 -0.020 0.000 0.929 143 A HN 0.165 nan 8.150 nan 0.000 0.502 144 A N 0.494 123.292 122.820 -0.038 0.000 2.376 144 A HA 0.498 4.817 4.320 -0.000 0.000 0.298 144 A C 1.108 178.674 177.584 -0.031 0.000 1.271 144 A CA 0.180 52.191 52.037 -0.043 0.000 0.926 144 A CB -0.315 18.652 19.000 -0.055 0.000 1.141 144 A HN 0.718 nan 8.150 nan 0.000 0.539 145 G N 2.734 111.518 108.800 -0.026 0.000 3.356 145 G HA2 0.380 4.339 3.960 -0.000 0.000 0.239 145 G HA3 0.380 4.339 3.960 -0.000 0.000 0.239 145 G C 0.310 175.201 174.900 -0.016 0.000 1.252 145 G CA 0.533 45.622 45.100 -0.018 0.000 1.611 145 G HN 0.962 nan 8.290 nan 0.000 0.580 146 I N -4.645 115.914 120.570 -0.019 0.000 3.074 146 I HA 0.602 4.772 4.170 -0.000 0.000 0.310 146 I C -2.896 173.212 176.117 -0.014 0.000 1.153 146 I CA -3.399 57.892 61.300 -0.015 0.000 0.993 146 I CB 1.970 39.960 38.000 -0.016 0.000 1.237 146 I HN -0.286 nan 8.210 nan 0.000 0.443 147 P HA 0.209 nan 4.420 nan 0.000 0.267 147 P C -0.904 176.390 177.300 -0.010 0.000 1.209 147 P CA 0.004 63.101 63.100 -0.006 0.000 0.763 147 P CB 0.820 32.520 31.700 -0.000 0.000 0.816 148 V N 5.137 125.045 119.914 -0.011 0.000 2.540 148 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 148 V C -0.096 175.997 176.094 -0.002 0.000 1.035 148 V CA -0.576 61.714 62.300 -0.017 0.000 0.873 148 V CB 2.333 34.137 31.823 -0.031 0.000 0.992 148 V HN 0.184 nan 8.190 nan 0.000 0.428 149 V N 4.320 124.236 119.914 0.004 0.000 2.483 149 V HA 0.437 4.556 4.120 -0.000 0.000 0.297 149 V C -0.295 175.820 176.094 0.035 0.000 1.027 149 V CA -0.750 61.564 62.300 0.023 0.000 0.855 149 V CB 1.862 33.702 31.823 0.028 0.000 0.995 149 V HN 0.927 nan 8.190 nan 0.000 0.424 150 E N 5.066 125.299 120.200 0.055 0.000 2.197 150 E HA 0.625 4.975 4.350 -0.000 0.000 0.281 150 E C -0.402 176.257 176.600 0.099 0.000 0.995 150 E CA -0.385 56.067 56.400 0.086 0.000 0.808 150 E CB 2.112 31.884 29.700 0.119 0.000 1.093 150 E HN 0.736 nan 8.360 nan 0.000 0.394 154 S N 0.795 116.578 115.700 0.137 0.000 2.497 154 S HA 0.055 4.525 4.470 -0.000 0.000 0.218 154 S C 0.179 174.825 174.600 0.076 0.000 1.023 154 S CA -0.198 58.053 58.200 0.084 0.000 0.913 154 S CB 0.360 63.593 63.200 0.055 0.000 0.800 154 S HN 0.413 nan 8.310 nan 0.000 0.505 155 D N 2.986 123.444 120.400 0.097 0.000 2.541 155 D HA 0.440 5.079 4.640 -0.000 0.000 0.231 155 D C 0.616 176.954 176.300 0.063 0.000 1.163 155 D CA 0.496 54.544 54.000 0.080 0.000 1.077 155 D CB -0.105 40.755 40.800 0.100 0.000 1.110 155 D HN 0.433 nan 8.370 nan 0.000 0.499 156 G N 0.355 109.183 108.800 0.047 0.000 2.337 156 G HA2 0.039 3.999 3.960 -0.000 0.000 0.298 156 G HA3 0.039 3.999 3.960 -0.000 0.000 0.298 156 G C -1.352 173.565 174.900 0.029 0.000 1.335 156 G CA -1.060 44.059 45.100 0.032 0.000 0.875 156 G HN 0.152 nan 8.290 nan 0.000 0.579 157 K N 1.388 121.801 120.400 0.021 0.000 2.211 157 K HA 0.582 4.902 4.320 -0.000 0.000 0.275 157 K C -2.014 174.605 176.600 0.031 0.000 1.024 157 K CA -1.541 54.760 56.287 0.023 0.000 0.887 157 K CB 1.521 34.032 32.500 0.018 0.000 1.084 157 K HN 0.381 nan 8.250 nan 0.000 0.463 158 P HA 0.096 nan 4.420 nan 0.000 0.281 158 P C 0.530 177.856 177.300 0.044 0.000 1.264 158 P CA -0.588 62.542 63.100 0.050 0.000 0.824 158 P CB 1.500 33.228 31.700 0.047 0.000 1.092 159 V N -0.009 119.936 119.914 0.051 0.000 2.346 159 V HA -0.047 4.073 4.120 -0.000 0.000 0.244 159 V C 0.756 176.861 176.094 0.018 0.000 1.037 159 V CA 2.206 64.525 62.300 0.032 0.000 1.029 159 V CB -0.874 30.959 31.823 0.017 0.000 0.663 159 V HN 0.775 nan 8.190 nan 0.000 0.454 160 D N -2.252 118.160 120.400 0.019 0.000 2.812 160 D HA 0.500 5.140 4.640 -0.000 0.000 0.210 160 D C -0.441 175.870 176.300 0.019 0.000 1.260 160 D CA 0.482 54.490 54.000 0.014 0.000 0.817 160 D CB 1.311 42.113 40.800 0.004 0.000 1.694 160 D HN 0.557 nan 8.370 nan 0.000 0.530 164 G N 3.581 112.424 108.800 0.070 0.000 2.341 164 G HA2 0.754 4.714 3.960 -0.000 0.000 0.299 164 G HA3 0.754 4.714 3.960 -0.000 0.000 0.299 164 G C -1.538 173.393 174.900 0.052 0.000 1.274 164 G CA 0.020 45.172 45.100 0.087 0.000 0.853 164 G HN 1.394 nan 8.290 nan 0.000 0.493 165 I N -2.072 118.512 120.570 0.024 0.000 3.133 165 I HA 0.866 5.036 4.170 -0.000 0.000 0.311 165 I C -0.024 176.031 176.117 -0.103 0.000 1.072 165 I CA -1.002 60.265 61.300 -0.055 0.000 1.015 165 I CB 2.320 40.259 38.000 -0.101 0.000 1.233 165 I HN 0.550 nan 8.210 nan 0.000 0.473 166 S N 1.118 116.762 115.700 -0.094 0.000 2.430 166 S HA 0.330 4.800 4.470 -0.000 0.000 0.289 166 S C 0.701 175.217 174.600 -0.138 0.000 1.143 166 S CA -0.418 57.752 58.200 -0.050 0.000 1.067 166 S CB -0.038 63.160 63.200 -0.004 0.000 0.964 166 S HN 0.724 nan 8.310 nan 0.000 0.485 167 H N 4.297 123.385 119.070 0.030 0.000 2.502 167 H HA 0.071 4.627 4.556 -0.000 0.000 0.283 167 H C 2.086 177.405 175.328 -0.015 0.000 1.015 167 H CA 0.821 56.855 56.048 -0.024 0.000 1.298 167 H CB 0.257 29.996 29.762 -0.037 0.000 1.411 167 H HN 0.578 nan 8.280 nan 0.000 0.556 168 R N 0.912 121.468 120.500 0.094 0.000 2.062 168 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 168 R C 2.546 178.869 176.300 0.037 0.000 1.136 168 R CA 1.145 57.281 56.100 0.061 0.000 0.948 168 R CB 0.001 30.331 30.300 0.049 0.000 0.845 168 R HN 0.134 nan 8.270 nan 0.000 0.430 169 R N 0.099 120.612 120.500 0.022 0.000 2.105 169 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 169 R C 2.004 178.319 176.300 0.025 0.000 1.135 169 R CA 1.648 57.757 56.100 0.016 0.000 0.967 169 R CB -0.290 30.016 30.300 0.009 0.000 0.861 169 R HN 0.276 nan 8.270 nan 0.000 0.442 170 A N 0.203 123.034 122.820 0.017 0.000 1.902 170 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 170 A C 2.364 179.999 177.584 0.083 0.000 1.181 170 A CA 1.750 53.817 52.037 0.050 0.000 0.623 170 A CB -1.220 17.780 19.000 -0.000 0.000 0.818 170 A HN 0.596 nan 8.150 nan 0.000 0.443 171 G N -0.770 108.084 108.800 0.090 0.000 2.402 171 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 171 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 171 G C 1.767 176.752 174.900 0.141 0.000 1.162 171 G CA 0.770 45.973 45.100 0.172 0.000 0.777 171 G HN 0.550 nan 8.290 nan 0.000 0.539 172 R N 0.368 120.903 120.500 0.058 0.000 2.073 172 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 172 R C 1.474 177.774 176.300 0.001 0.000 1.134 172 R CA 0.738 56.840 56.100 0.002 0.000 0.952 172 R CB -0.330 29.964 30.300 -0.010 0.000 0.850 172 R HN 0.334 nan 8.270 nan 0.000 0.433 176 Q N 0.483 120.231 119.800 -0.088 0.000 2.061 176 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 176 Q C 2.343 178.333 176.000 -0.017 0.000 0.984 176 Q CA 2.065 57.837 55.803 -0.053 0.000 0.846 176 Q CB -0.442 28.284 28.738 -0.020 0.000 0.902 176 Q HN 0.805 nan 8.270 nan 0.000 0.421 177 A N 0.698 123.529 122.820 0.020 0.000 1.902 177 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 177 A C 2.138 179.758 177.584 0.059 0.000 1.181 177 A CA 1.255 53.351 52.037 0.098 0.000 0.623 177 A CB -0.658 18.455 19.000 0.189 0.000 0.818 177 A HN 0.330 nan 8.150 nan 0.000 0.443 178 I N -0.520 120.015 120.570 -0.059 0.000 2.315 178 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 178 I C 2.324 178.447 176.117 0.010 0.000 1.117 178 I CA 0.879 62.105 61.300 -0.122 0.000 1.404 178 I CB -0.252 37.462 38.000 -0.476 0.000 1.071 178 I HN 0.281 nan 8.210 nan 0.000 0.419 179 L N 0.490 121.682 121.223 -0.052 0.000 2.056 179 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 179 L C 2.604 179.459 176.870 -0.026 0.000 1.078 179 L CA 1.329 56.142 54.840 -0.044 0.000 0.749 179 L CB -0.529 41.482 42.059 -0.080 0.000 0.901 179 L HN 0.185 nan 8.230 nan 0.000 0.433 180 K N 0.539 120.930 120.400 -0.015 0.000 2.147 180 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 180 K C 1.906 178.492 176.600 -0.023 0.000 1.049 180 K CA 1.212 57.490 56.287 -0.015 0.000 0.936 180 K CB -0.013 32.487 32.500 0.000 0.000 0.722 180 K HN 0.282 nan 8.250 nan 0.000 0.446 181 A N 0.081 122.904 122.820 0.005 0.000 2.206 181 A HA 0.134 4.454 4.320 -0.000 0.000 0.211 181 A C 1.303 178.762 177.584 -0.207 0.000 1.158 181 A CA 0.981 52.996 52.037 -0.036 0.000 0.761 181 A CB -0.380 18.707 19.000 0.146 0.000 0.801 181 A HN 0.546 nan 8.150 nan 0.000 0.473 182 G N -2.546 106.165 108.800 -0.147 0.000 2.131 182 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.223 182 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.223 182 G C -0.109 174.667 174.900 -0.207 0.000 0.990 182 G CA 0.114 45.105 45.100 -0.181 0.000 0.671 182 G HN 0.443 nan 8.290 nan 0.000 0.521 183 Y N 0.649 120.939 120.300 -0.018 0.000 2.299 183 Y HA 0.747 5.297 4.550 -0.000 0.000 0.326 183 Y C 1.157 177.056 175.900 -0.001 0.000 1.164 183 Y CA -0.378 57.730 58.100 0.015 0.000 1.234 183 Y CB 0.821 39.281 38.460 0.001 0.000 1.219 183 Y HN 0.114 nan 8.280 nan 0.000 0.497 184 R N 0.688 121.313 120.500 0.208 0.000 2.869 184 R HA 0.491 4.831 4.340 -0.000 0.000 0.263 184 R C -0.788 175.607 176.300 0.158 0.000 1.066 184 R CA -1.457 54.715 56.100 0.120 0.000 0.960 184 R CB 1.430 31.770 30.300 0.067 0.000 1.221 184 R HN 0.723 nan 8.270 nan 0.000 0.474 185 R N 0.579 121.149 120.500 0.116 0.000 2.994 185 R HA -0.149 4.191 4.340 -0.000 0.000 0.267 185 R C -0.477 175.929 176.300 0.178 0.000 0.914 185 R CA 0.441 56.617 56.100 0.126 0.000 0.668 185 R CB -1.930 28.443 30.300 0.122 0.000 1.524 185 R HN 0.481 nan 8.270 nan 0.000 0.478 186 I N 0.169 120.849 120.570 0.183 0.000 2.498 186 I HA 0.510 4.680 4.170 -0.000 0.000 0.301 186 I C 1.231 177.500 176.117 0.253 0.000 0.984 186 I CA -0.432 61.030 61.300 0.269 0.000 1.204 186 I CB 1.938 40.117 38.000 0.298 0.000 1.362 186 I HN 0.352 nan 8.210 nan 0.000 0.471 187 G N 4.081 113.036 108.800 0.258 0.000 2.481 187 G HA2 0.670 4.630 3.960 -0.000 0.000 0.315 187 G HA3 0.670 4.630 3.960 -0.000 0.000 0.315 187 G C -1.636 173.384 174.900 0.201 0.000 1.231 187 G CA -0.277 44.919 45.100 0.161 0.000 0.968 187 G HN 0.426 nan 8.290 nan 0.000 0.482 191 T N -1.006 113.576 114.554 0.046 0.000 2.905 191 T HA 0.832 5.182 4.350 -0.000 0.000 0.283 191 T C 0.062 174.716 174.700 -0.077 0.000 1.031 191 T CA -0.560 61.576 62.100 0.061 0.000 1.002 191 T CB 1.893 70.823 68.868 0.104 0.000 1.200 191 T HN 0.901 nan 8.240 nan 0.000 0.560 195 L N 1.151 122.262 121.223 -0.186 0.000 2.127 195 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 195 L C 0.811 177.702 176.870 0.035 0.000 1.089 195 L CA 1.693 56.498 54.840 -0.058 0.000 0.757 195 L CB -1.066 40.947 42.059 -0.076 0.000 0.899 195 L HN 0.246 nan 8.230 nan 0.000 0.434 196 D N -1.157 119.161 120.400 -0.136 0.000 2.441 196 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 196 D C 1.035 177.344 176.300 0.015 0.000 1.156 196 D CA -0.299 53.701 54.000 -0.000 0.000 0.896 196 D CB 0.528 41.240 40.800 -0.147 0.000 1.028 196 D HN 0.013 nan 8.370 nan 0.000 0.509 197 Y N 2.591 122.864 120.300 -0.045 0.000 2.256 197 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 197 Y C 2.301 178.137 175.900 -0.106 0.000 1.155 197 Y CA 1.173 59.230 58.100 -0.073 0.000 1.203 197 Y CB 0.021 38.446 38.460 -0.058 0.000 0.980 197 Y HN 0.369 nan 8.280 nan 0.000 0.530 198 R N -0.510 119.975 120.500 -0.025 0.000 2.073 198 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 198 R C 2.559 178.732 176.300 -0.212 0.000 1.134 198 R CA 1.228 57.123 56.100 -0.341 0.000 0.952 198 R CB -0.713 29.147 30.300 -0.732 0.000 0.850 198 R HN 0.290 nan 8.270 nan 0.000 0.433 199 A N 1.379 124.132 122.820 -0.112 0.000 1.940 199 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 199 A C 2.106 179.680 177.584 -0.018 0.000 1.176 199 A CA 1.372 53.384 52.037 -0.042 0.000 0.631 199 A CB -0.384 18.609 19.000 -0.012 0.000 0.814 199 A HN 0.230 nan 8.150 nan 0.000 0.446 200 R N -0.337 120.106 120.500 -0.095 0.000 2.081 200 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 200 R C 2.181 178.486 176.300 0.008 0.000 1.131 200 R CA 1.722 57.751 56.100 -0.117 0.000 0.960 200 R CB -0.282 29.849 30.300 -0.282 0.000 0.856 200 R HN 0.487 nan 8.270 nan 0.000 0.436 201 K N 0.161 120.568 120.400 0.010 0.000 2.147 201 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 201 K C 2.148 178.801 176.600 0.089 0.000 1.049 201 K CA 1.125 57.450 56.287 0.063 0.000 0.936 201 K CB 0.005 32.564 32.500 0.098 0.000 0.722 201 K HN 0.140 nan 8.250 nan 0.000 0.446 202 R N -0.382 120.172 120.500 0.090 0.000 2.090 202 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 202 R C 2.165 178.569 176.300 0.173 0.000 1.110 202 R CA 1.164 57.328 56.100 0.106 0.000 0.973 202 R CB -0.295 30.021 30.300 0.027 0.000 0.869 202 R HN 0.182 nan 8.270 nan 0.000 0.440 203 F N 2.254 122.184 119.950 -0.033 0.000 2.146 203 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 203 F C 2.021 177.814 175.800 -0.013 0.000 1.096 203 F CA 1.447 59.352 58.000 -0.158 0.000 1.275 203 F CB -0.043 38.737 39.000 -0.367 0.000 1.008 203 F HN -0.055 nan 8.300 nan 0.000 0.480 204 E N -0.100 120.115 120.200 0.026 0.000 2.038 204 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 204 E C 2.498 179.043 176.600 -0.091 0.000 1.000 204 E CA 1.262 57.629 56.400 -0.056 0.000 0.803 204 E CB -0.860 28.855 29.700 0.025 0.000 0.750 204 E HN 0.538 nan 8.360 nan 0.000 0.448 205 G N 0.391 109.185 108.800 -0.010 0.000 2.440 205 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 205 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 205 G C 1.351 176.241 174.900 -0.017 0.000 1.154 205 G CA 0.655 45.752 45.100 -0.005 0.000 0.767 205 G HN 0.238 nan 8.290 nan 0.000 0.552 206 F N 1.963 121.818 119.950 -0.159 0.000 2.069 206 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 206 F C 2.883 178.525 175.800 -0.262 0.000 1.113 206 F CA 2.201 60.087 58.000 -0.190 0.000 1.214 206 F CB -0.734 38.194 39.000 -0.121 0.000 0.978 206 F HN 0.107 nan 8.300 nan 0.000 0.474 207 T N 0.022 114.350 114.554 -0.377 0.000 2.720 207 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 207 T C 1.879 176.385 174.700 -0.324 0.000 1.037 207 T CA 1.705 63.523 62.100 -0.471 0.000 1.144 207 T CB -0.399 68.110 68.868 -0.598 0.000 0.864 207 T HN 0.436 nan 8.240 nan 0.000 0.444 208 E N 0.128 120.187 120.200 -0.235 0.000 2.033 208 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 208 E C 2.247 178.745 176.600 -0.169 0.000 1.011 208 E CA 1.429 57.733 56.400 -0.160 0.000 0.815 208 E CB -0.122 29.514 29.700 -0.107 0.000 0.755 208 E HN 0.247 nan 8.360 nan 0.000 0.451 209 V N 1.394 121.193 119.914 -0.192 0.000 2.343 209 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 209 V C 2.462 178.420 176.094 -0.226 0.000 1.051 209 V CA 1.502 63.691 62.300 -0.184 0.000 1.036 209 V CB -0.455 31.263 31.823 -0.175 0.000 0.654 209 V HN 0.344 nan 8.190 nan 0.000 0.451 210 L N 0.294 121.312 121.223 -0.341 0.000 2.042 210 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 210 L C 2.657 179.404 176.870 -0.205 0.000 1.076 210 L CA 1.851 56.496 54.840 -0.324 0.000 0.749 210 L CB -1.277 40.507 42.059 -0.457 0.000 0.893 210 L HN 0.483 nan 8.230 nan 0.000 0.432 211 G N 0.016 108.703 108.800 -0.189 0.000 2.421 211 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 211 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 211 G C 1.680 176.520 174.900 -0.099 0.000 1.171 211 G CA 0.559 45.583 45.100 -0.126 0.000 0.775 211 G HN 0.287 nan 8.290 nan 0.000 0.543 212 K N 0.351 120.690 120.400 -0.101 0.000 2.152 212 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 212 K C 1.403 177.959 176.600 -0.073 0.000 1.048 212 K CA 0.955 57.196 56.287 -0.078 0.000 0.933 212 K CB -0.042 32.413 32.500 -0.075 0.000 0.721 212 K HN 0.203 nan 8.250 nan 0.000 0.447 213 N N 0.209 118.855 118.700 -0.089 0.000 2.322 213 N HA 0.020 4.759 4.740 -0.000 0.000 0.216 213 N C 0.229 175.698 175.510 -0.068 0.000 1.144 213 N CA 0.625 53.629 53.050 -0.076 0.000 0.830 213 N CB 1.080 39.515 38.487 -0.088 0.000 1.034 213 N HN 0.307 nan 8.380 nan 0.000 0.484 214 G N 0.831 109.592 108.800 -0.065 0.000 2.225 214 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 214 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 214 G C -0.173 174.695 174.900 -0.053 0.000 1.024 214 G CA 0.730 45.799 45.100 -0.053 0.000 0.784 214 G HN 0.345 nan 8.290 nan 0.000 0.507 215 V N -0.428 119.442 119.914 -0.073 0.000 2.789 215 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 215 V C -0.401 175.643 176.094 -0.084 0.000 1.073 215 V CA -0.189 62.071 62.300 -0.067 0.000 0.921 215 V CB 1.992 33.772 31.823 -0.071 0.000 1.009 215 V HN 0.736 nan 8.190 nan 0.000 0.426 216 E N 6.347 126.517 120.200 -0.051 0.000 2.293 216 E HA 0.495 4.845 4.350 -0.000 0.000 0.270 216 E C -0.828 175.771 176.600 -0.001 0.000 0.879 216 E CA -1.041 55.331 56.400 -0.046 0.000 0.756 216 E CB 1.864 31.548 29.700 -0.026 0.000 1.208 216 E HN 0.548 nan 8.360 nan 0.000 0.428 217 I N 2.639 123.223 120.570 0.023 0.000 3.076 217 I HA -0.185 3.985 4.170 -0.000 0.000 0.321 217 I C 1.346 177.518 176.117 0.092 0.000 1.216 217 I CA 1.040 62.407 61.300 0.112 0.000 1.460 217 I CB -0.187 37.931 38.000 0.197 0.000 1.313 217 I HN 0.961 nan 8.210 nan 0.000 0.546 218 E N 3.259 123.518 120.200 0.099 0.000 2.318 218 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 218 E C 0.015 176.651 176.600 0.059 0.000 0.998 218 E CA 0.470 56.912 56.400 0.070 0.000 0.859 218 E CB 0.548 30.290 29.700 0.070 0.000 0.812 218 E HN 0.691 nan 8.360 nan 0.000 0.492 219 D N -0.614 119.830 120.400 0.072 0.000 2.886 219 D HA 0.151 4.791 4.640 -0.000 0.000 0.216 219 D C -1.497 174.822 176.300 0.031 0.000 1.256 219 D CA -0.537 53.482 54.000 0.032 0.000 0.844 219 D CB 1.288 42.094 40.800 0.010 0.000 1.669 219 D HN 0.115 nan 8.370 nan 0.000 0.513 220 R N 1.129 121.602 120.500 -0.045 0.000 2.771 220 R HA 0.803 5.143 4.340 -0.000 0.000 0.274 220 R C -1.075 175.048 176.300 -0.295 0.000 0.987 220 R CA -0.893 55.128 56.100 -0.132 0.000 0.908 220 R CB 1.981 32.175 30.300 -0.177 0.000 1.213 220 R HN 0.162 nan 8.270 nan 0.000 0.468 221 E N 1.998 121.978 120.200 -0.367 0.000 2.260 221 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 221 E C -1.574 174.873 176.600 -0.255 0.000 0.887 221 E CA -0.737 55.487 56.400 -0.295 0.000 0.777 221 E CB 1.145 30.734 29.700 -0.185 0.000 1.205 221 E HN 0.409 nan 8.360 nan 0.000 0.414 222 F N 2.880 122.823 119.950 -0.011 0.000 2.450 222 F HA 0.444 4.971 4.527 -0.000 0.000 0.332 222 F C -0.529 175.308 175.800 0.061 0.000 1.093 222 F CA -0.841 57.150 58.000 -0.015 0.000 1.003 222 F CB 1.074 40.028 39.000 -0.077 0.000 1.151 222 F HN 0.380 nan 8.300 nan 0.000 0.474 223 Y N 0.940 121.306 120.300 0.109 0.000 2.442 223 Y HA 0.354 4.904 4.550 -0.000 0.000 0.344 223 Y C 0.563 176.449 175.900 -0.024 0.000 0.976 223 Y CA -1.389 56.722 58.100 0.017 0.000 1.040 223 Y CB 2.238 40.690 38.460 -0.014 0.000 1.228 223 Y HN 0.536 nan 8.280 nan 0.000 0.451 224 S N 1.880 117.226 115.700 -0.592 0.000 2.548 224 S HA 0.322 4.792 4.470 -0.000 0.000 0.215 224 S C 0.812 175.020 174.600 -0.654 0.000 0.976 224 S CA 0.234 58.131 58.200 -0.505 0.000 0.908 224 S CB -0.172 62.833 63.200 -0.324 0.000 0.781 224 S HN 0.842 nan 8.310 nan 0.000 0.519 225 G N 0.553 108.584 108.800 -1.283 0.000 2.543 225 G HA2 0.558 4.518 3.960 -0.000 0.000 0.290 225 G HA3 0.558 4.518 3.960 -0.000 0.000 0.290 225 G C 0.314 175.060 174.900 -0.258 0.000 1.310 225 G CA -0.417 44.256 45.100 -0.712 0.000 1.025 225 G HN 0.491 nan 8.290 nan 0.000 0.502 226 G N -1.043 107.752 108.800 -0.009 0.000 2.606 226 G HA2 0.380 4.340 3.960 -0.000 0.000 0.252 226 G HA3 0.380 4.340 3.960 -0.000 0.000 0.252 226 G C 0.452 175.435 174.900 0.138 0.000 1.206 226 G CA 0.315 45.452 45.100 0.062 0.000 0.861 226 G HN 0.733 nan 8.290 nan 0.000 0.561 227 S N -0.846 114.913 115.700 0.098 0.000 2.576 227 S HA 0.603 5.073 4.470 -0.000 0.000 0.276 227 S C 0.223 174.863 174.600 0.068 0.000 1.339 227 S CA 0.465 58.716 58.200 0.085 0.000 1.039 227 S CB 0.499 63.743 63.200 0.075 0.000 0.902 227 S HN 1.854 nan 8.310 nan 0.000 0.516 228 A N 3.456 126.297 122.820 0.035 0.000 2.586 228 A HA 0.475 4.795 4.320 -0.000 0.000 0.296 228 A C -0.015 177.558 177.584 -0.020 0.000 1.040 228 A CA -0.663 51.382 52.037 0.014 0.000 0.701 228 A CB 0.055 19.069 19.000 0.022 0.000 1.277 228 A HN 0.706 nan 8.150 nan 0.000 0.413 229 L N 1.368 122.573 121.223 -0.029 0.000 2.083 229 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 229 L C 2.898 179.736 176.870 -0.053 0.000 1.083 229 L CA 2.955 57.765 54.840 -0.049 0.000 0.752 229 L CB -0.588 41.446 42.059 -0.041 0.000 0.899 229 L HN 1.019 nan 8.230 nan 0.000 0.433 230 A N -0.962 121.832 122.820 -0.044 0.000 1.933 230 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 230 A C 2.341 179.871 177.584 -0.090 0.000 1.175 230 A CA 1.841 53.844 52.037 -0.056 0.000 0.628 230 A CB -0.431 18.543 19.000 -0.044 0.000 0.814 230 A HN 0.263 nan 8.150 nan 0.000 0.444 231 K N -0.001 120.341 120.400 -0.096 0.000 2.057 231 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 231 K C 1.921 178.440 176.600 -0.136 0.000 1.049 231 K CA 1.662 57.855 56.287 -0.158 0.000 0.931 231 K CB -0.977 31.431 32.500 -0.153 0.000 0.714 231 K HN 0.321 nan 8.250 nan 0.000 0.440 232 G N 0.642 109.392 108.800 -0.084 0.000 2.418 232 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 232 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 232 G C 1.619 176.482 174.900 -0.062 0.000 1.158 232 G CA 1.053 46.126 45.100 -0.045 0.000 0.771 232 G HN 0.424 nan 8.290 nan 0.000 0.545 233 R N 0.929 121.372 120.500 -0.095 0.000 2.070 233 R HA -0.009 4.331 4.340 -0.000 0.000 0.233 233 R C 1.124 177.266 176.300 -0.263 0.000 1.137 233 R CA 1.053 57.068 56.100 -0.143 0.000 0.945 233 R CB -0.330 29.920 30.300 -0.083 0.000 0.845 233 R HN 0.447 nan 8.270 nan 0.000 0.430 237 Q N 1.840 121.334 119.800 -0.509 0.000 2.002 237 Q HA 0.142 4.482 4.340 -0.000 0.000 0.204 237 Q C 1.375 177.243 176.000 -0.220 0.000 0.988 237 Q CA 1.641 57.093 55.803 -0.586 0.000 0.843 237 Q CB -0.258 28.011 28.738 -0.782 0.000 0.908 237 Q HN 0.610 nan 8.270 nan 0.000 0.420 241 E N 0.969 121.174 120.200 0.008 0.000 2.072 241 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 241 E C 2.070 178.672 176.600 0.003 0.000 0.982 241 E CA 1.338 57.742 56.400 0.007 0.000 0.803 241 E CB 0.288 29.980 29.700 -0.013 0.000 0.755 241 E HN 0.293 nan 8.360 nan 0.000 0.453 242 R N -0.370 120.126 120.500 -0.008 0.000 2.055 242 R HA 0.088 4.428 4.340 -0.000 0.000 0.226 242 R C 0.538 176.841 176.300 0.005 0.000 1.135 242 R CA 1.002 57.098 56.100 -0.006 0.000 0.959 242 R CB 0.131 30.421 30.300 -0.017 0.000 0.854 242 R HN -0.081 nan 8.270 nan 0.000 0.431 243 S N 1.953 117.657 115.700 0.008 0.000 2.328 243 S HA 0.186 4.656 4.470 -0.000 0.000 0.204 243 S C -1.949 172.669 174.600 0.030 0.000 1.475 243 S CA -1.098 57.113 58.200 0.020 0.000 1.148 243 S CB 1.648 64.861 63.200 0.021 0.000 1.077 243 S HN 0.157 nan 8.310 nan 0.000 0.479 244 P HA -0.065 nan 4.420 nan 0.000 0.222 244 P C -0.032 177.296 177.300 0.047 0.000 1.147 244 P CA 0.955 64.079 63.100 0.040 0.000 0.790 244 P CB 0.137 31.858 31.700 0.034 0.000 0.780 245 D N -0.001 120.428 120.400 0.048 0.000 2.460 245 D HA 0.157 4.797 4.640 -0.000 0.000 0.229 245 D C 0.663 177.009 176.300 0.076 0.000 1.170 245 D CA -0.047 53.988 54.000 0.057 0.000 0.827 245 D CB 0.163 40.993 40.800 0.049 0.000 0.973 245 D HN 0.273 nan 8.370 nan 0.000 0.496 246 L N 1.427 122.698 121.223 0.080 0.000 2.397 246 L HA 0.080 4.419 4.340 -0.000 0.000 0.271 246 L C 1.349 178.302 176.870 0.138 0.000 1.148 246 L CA -0.181 54.722 54.840 0.105 0.000 0.825 246 L CB 0.937 43.045 42.059 0.082 0.000 1.117 246 L HN -0.078 nan 8.230 nan 0.000 0.456 247 D N 0.671 121.196 120.400 0.209 0.000 2.417 247 D HA 0.062 4.701 4.640 -0.000 0.000 0.207 247 D C -0.217 176.278 176.300 0.325 0.000 1.075 247 D CA 0.113 54.293 54.000 0.301 0.000 0.851 247 D CB 0.356 41.394 40.800 0.398 0.000 0.976 247 D HN 0.185 nan 8.370 nan 0.000 0.505 248 F N 0.405 120.382 119.950 0.046 0.000 2.596 248 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 248 F C -1.921 173.872 175.800 -0.012 0.000 1.116 248 F CA -1.019 56.913 58.000 -0.113 0.000 0.957 248 F CB 1.691 40.489 39.000 -0.337 0.000 1.250 248 F HN -0.256 nan 8.300 nan 0.000 0.444 249 L N 6.505 127.431 121.223 -0.496 0.000 2.349 249 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 249 L C -1.558 175.152 176.870 -0.267 0.000 0.996 249 L CA -1.046 53.619 54.840 -0.291 0.000 0.825 249 L CB 1.606 43.482 42.059 -0.304 0.000 1.243 249 L HN 0.536 nan 8.230 nan 0.000 0.412 250 Y N 3.666 123.886 120.300 -0.134 0.000 2.352 250 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 250 Y C -1.209 174.467 175.900 -0.374 0.000 0.992 250 Y CA -1.117 56.983 58.100 -0.000 0.000 1.100 250 Y CB 0.981 39.459 38.460 0.030 0.000 1.192 250 Y HN 0.323 nan 8.280 nan 0.000 0.458 251 Y N 2.447 122.375 120.300 -0.620 0.000 2.487 251 Y HA 0.246 4.796 4.550 -0.000 0.000 0.337 251 Y C 1.476 176.934 175.900 -0.738 0.000 1.076 251 Y CA -0.223 57.457 58.100 -0.701 0.000 1.115 251 Y CB 2.048 40.294 38.460 -0.356 0.000 1.235 251 Y HN 0.639 nan 8.280 nan 0.000 0.468 252 S N 0.283 115.757 115.700 -0.378 0.000 2.447 252 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 252 S C 0.082 174.723 174.600 0.069 0.000 1.006 252 S CA 1.198 59.336 58.200 -0.103 0.000 0.957 252 S CB -0.707 62.505 63.200 0.020 0.000 0.773 252 S HN 0.835 nan 8.310 nan 0.000 0.507 253 N N -0.562 118.177 118.700 0.064 0.000 2.708 253 N HA 0.388 5.128 4.740 -0.000 0.000 0.257 253 N C -1.882 173.636 175.510 0.013 0.000 1.373 253 N CA -0.855 52.265 53.050 0.118 0.000 0.843 253 N CB 0.447 39.004 38.487 0.116 0.000 1.503 253 N HN -0.203 nan 8.380 nan 0.000 0.504 257 A N 1.923 124.316 122.820 -0.711 0.000 1.969 257 A HA 0.356 4.676 4.320 -0.000 0.000 0.218 257 A C 2.461 179.655 177.584 -0.650 0.000 1.169 257 A CA 2.128 53.378 52.037 -1.313 0.000 0.635 257 A CB -0.598 17.918 19.000 -0.806 0.000 0.810 257 A HN 0.658 nan 8.150 nan 0.000 0.445 258 A N -0.367 122.242 122.820 -0.352 0.000 1.930 258 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 258 A C 2.356 179.842 177.584 -0.164 0.000 1.175 258 A CA 1.810 53.725 52.037 -0.202 0.000 0.627 258 A CB -1.245 17.677 19.000 -0.129 0.000 0.815 258 A HN 0.662 nan 8.150 nan 0.000 0.443 259 G N -0.571 108.126 108.800 -0.171 0.000 2.402 259 G HA2 0.057 4.016 3.960 -0.000 0.000 0.216 259 G HA3 0.057 4.016 3.960 -0.000 0.000 0.216 259 G C 1.508 176.367 174.900 -0.067 0.000 1.162 259 G CA 1.185 46.226 45.100 -0.098 0.000 0.777 259 G HN 0.677 nan 8.290 nan 0.000 0.539 260 G N 0.737 109.450 108.800 -0.146 0.000 2.408 260 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 260 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 260 G C 1.731 176.645 174.900 0.023 0.000 1.150 260 G CA 1.012 46.106 45.100 -0.009 0.000 0.776 260 G HN 0.400 nan 8.290 nan 0.000 0.542 261 L N 0.574 121.741 121.223 -0.093 0.000 2.017 261 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 261 L C 2.685 179.546 176.870 -0.015 0.000 1.073 261 L CA 1.478 56.285 54.840 -0.056 0.000 0.745 261 L CB -0.541 41.461 42.059 -0.095 0.000 0.894 261 L HN 0.202 nan 8.230 nan 0.000 0.432 262 L N -1.685 119.531 121.223 -0.012 0.000 2.131 262 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 262 L C 2.519 179.408 176.870 0.033 0.000 1.092 262 L CA 1.521 56.362 54.840 0.002 0.000 0.759 262 L CB -0.769 41.290 42.059 0.001 0.000 0.903 262 L HN 0.412 nan 8.230 nan 0.000 0.435 263 Y N 0.242 120.518 120.300 -0.041 0.000 2.200 263 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 263 Y C 2.228 178.116 175.900 -0.020 0.000 1.137 263 Y CA 1.238 59.322 58.100 -0.028 0.000 1.163 263 Y CB 0.006 38.452 38.460 -0.025 0.000 0.988 263 Y HN -0.047 nan 8.280 nan 0.000 0.518 264 L N 0.080 121.279 121.223 -0.041 0.000 2.027 264 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 264 L C 2.413 179.193 176.870 -0.150 0.000 1.074 264 L CA 1.588 56.356 54.840 -0.121 0.000 0.745 264 L CB -1.197 40.867 42.059 0.008 0.000 0.898 264 L HN 0.294 nan 8.230 nan 0.000 0.433 265 L N -0.783 120.385 121.223 -0.091 0.000 2.012 265 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 265 L C 2.518 179.323 176.870 -0.107 0.000 1.073 265 L CA 1.684 56.479 54.840 -0.076 0.000 0.748 265 L CB -0.645 41.386 42.059 -0.047 0.000 0.891 265 L HN 0.410 nan 8.230 nan 0.000 0.431 266 E N -0.214 119.905 120.200 -0.136 0.000 2.209 266 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 266 E C 1.916 178.398 176.600 -0.198 0.000 0.993 266 E CA 0.995 57.308 56.400 -0.144 0.000 0.819 266 E CB 0.180 29.799 29.700 -0.133 0.000 0.745 266 E HN 0.454 nan 8.360 nan 0.000 0.477 267 Q N -0.936 118.686 119.800 -0.297 0.000 2.392 267 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 267 Q C 1.252 177.161 176.000 -0.153 0.000 0.917 267 Q CA 0.816 56.451 55.803 -0.280 0.000 0.939 267 Q CB 1.096 29.574 28.738 -0.433 0.000 1.063 267 Q HN 0.482 nan 8.270 nan 0.000 0.516 268 G N 1.488 110.217 108.800 -0.119 0.000 2.155 268 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 268 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 268 G C 0.314 175.182 174.900 -0.052 0.000 0.983 268 G CA 0.136 45.194 45.100 -0.070 0.000 0.676 268 G HN 0.353 nan 8.290 nan 0.000 0.528 269 I N 0.991 121.523 120.570 -0.063 0.000 2.634 269 I HA 0.160 4.330 4.170 -0.000 0.000 0.284 269 I C 0.634 176.745 176.117 -0.010 0.000 1.124 269 I CA -0.252 61.031 61.300 -0.030 0.000 1.417 269 I CB 0.633 38.617 38.000 -0.027 0.000 1.396 269 I HN 0.145 nan 8.210 nan 0.000 0.571 270 D N 7.191 127.598 120.400 0.011 0.000 2.343 270 D HA 0.242 4.881 4.640 -0.000 0.000 0.255 270 D C -0.748 175.579 176.300 0.044 0.000 1.187 270 D CA -0.094 53.920 54.000 0.024 0.000 0.875 270 D CB 0.629 41.447 40.800 0.030 0.000 1.136 270 D HN 0.099 nan 8.370 nan 0.000 0.469 271 I N 6.670 127.265 120.570 0.042 0.000 2.389 271 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 271 I C -1.730 174.434 176.117 0.079 0.000 0.999 271 I CA -2.231 59.105 61.300 0.059 0.000 1.129 271 I CB 1.571 39.591 38.000 0.033 0.000 1.288 271 I HN 0.403 nan 8.210 nan 0.000 0.444 272 P HA 0.124 nan 4.420 nan 0.000 0.262 272 P C 1.260 178.683 177.300 0.204 0.000 1.304 272 P CA 0.139 63.355 63.100 0.194 0.000 0.859 272 P CB 0.674 32.552 31.700 0.297 0.000 1.310 273 G N 1.464 110.340 108.800 0.126 0.000 2.599 273 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 273 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 273 G C 1.567 176.534 174.900 0.112 0.000 1.193 273 G CA 0.988 46.146 45.100 0.097 0.000 0.778 273 G HN 0.384 nan 8.290 nan 0.000 0.589 274 Q N -0.790 119.073 119.800 0.106 0.000 2.200 274 Q HA 0.260 4.600 4.340 -0.000 0.000 0.197 274 Q C 0.338 176.434 176.000 0.161 0.000 0.953 274 Q CA 0.306 56.174 55.803 0.109 0.000 0.851 274 Q CB 0.203 28.983 28.738 0.071 0.000 0.938 274 Q HN 0.456 nan 8.270 nan 0.000 0.488 275 I N 0.701 121.357 120.570 0.145 0.000 2.533 275 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 275 I C -0.171 175.991 176.117 0.076 0.000 1.056 275 I CA -1.025 60.351 61.300 0.127 0.000 1.057 275 I CB 2.144 40.171 38.000 0.044 0.000 1.240 275 I HN 0.068 nan 8.210 nan 0.000 0.423 276 G N 5.483 114.280 108.800 -0.004 0.000 2.462 276 G HA2 0.810 4.770 3.960 -0.000 0.000 0.319 276 G HA3 0.810 4.770 3.960 -0.000 0.000 0.319 276 G C -1.113 173.234 174.900 -0.922 0.000 1.171 276 G CA -0.328 44.666 45.100 -0.176 0.000 0.920 276 G HN 0.315 nan 8.290 nan 0.000 0.499 277 L N -0.281 120.529 121.223 -0.688 0.000 2.415 277 L HA 0.883 5.223 4.340 -0.000 0.000 0.256 277 L C 0.082 176.860 176.870 -0.153 0.000 1.010 277 L CA -0.816 53.615 54.840 -0.682 0.000 0.826 277 L CB 1.998 43.942 42.059 -0.191 0.000 1.405 277 L HN 0.915 nan 8.230 nan 0.000 0.410 278 A N -0.572 122.329 122.820 0.134 0.000 2.604 278 A HA 0.940 5.260 4.320 -0.000 0.000 0.295 278 A C -0.627 177.206 177.584 0.415 0.000 1.067 278 A CA 0.154 52.426 52.037 0.392 0.000 0.683 278 A CB 1.577 20.964 19.000 0.645 0.000 1.281 278 A HN 0.910 nan 8.150 nan 0.000 0.407 279 G N -0.733 108.247 108.800 0.300 0.000 3.247 279 G HA2 0.786 4.746 3.960 -0.000 0.000 0.199 279 G HA3 0.786 4.746 3.960 -0.000 0.000 0.199 279 G C -1.373 173.733 174.900 0.343 0.000 1.172 279 G CA -0.391 44.836 45.100 0.211 0.000 0.844 279 G HN 1.625 nan 8.290 nan 0.000 0.619 280 F N -0.502 119.493 119.950 0.074 0.000 2.688 280 F HA 0.475 5.002 4.527 -0.000 0.000 0.308 280 F C 0.184 176.014 175.800 0.050 0.000 1.117 280 F CA -0.522 57.535 58.000 0.096 0.000 0.976 280 F CB 1.687 40.767 39.000 0.133 0.000 1.291 280 F HN 0.499 nan 8.300 nan 0.000 0.439 281 N N 2.070 120.102 118.700 -1.114 0.000 2.824 281 N HA -0.210 4.530 4.740 -0.000 0.000 0.167 281 N C -0.398 174.859 175.510 -0.421 0.000 1.603 281 N CA 0.921 53.493 53.050 -0.796 0.000 2.474 281 N CB -0.877 37.396 38.487 -0.356 0.000 1.239 281 N HN 0.862 nan 8.380 nan 0.000 0.867 282 N N 0.627 119.165 118.700 -0.270 0.000 2.699 282 N HA -0.161 4.579 4.740 -0.000 0.000 0.257 282 N C -0.623 174.812 175.510 -0.126 0.000 1.077 282 N CA 0.910 53.864 53.050 -0.160 0.000 0.702 282 N CB -1.186 37.211 38.487 -0.150 0.000 0.886 282 N HN 0.475 nan 8.380 nan 0.000 0.549 283 V N -1.081 118.769 119.914 -0.106 0.000 2.649 283 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 283 V C 1.731 177.792 176.094 -0.056 0.000 1.055 283 V CA -0.167 62.086 62.300 -0.079 0.000 1.023 283 V CB 1.947 33.730 31.823 -0.067 0.000 0.992 283 V HN 0.415 nan 8.190 nan 0.000 0.480 284 E N 2.691 122.864 120.200 -0.044 0.000 2.065 284 E HA -0.290 4.060 4.350 -0.000 0.000 0.201 284 E C 1.739 178.322 176.600 -0.027 0.000 1.016 284 E CA 2.626 59.008 56.400 -0.031 0.000 0.818 284 E CB -0.152 29.534 29.700 -0.024 0.000 0.749 284 E HN 0.934 nan 8.360 nan 0.000 0.453 285 L N 0.562 121.769 121.223 -0.027 0.000 2.137 285 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 285 L C 2.630 179.482 176.870 -0.030 0.000 1.085 285 L CA 1.307 56.133 54.840 -0.025 0.000 0.760 285 L CB -0.336 41.708 42.059 -0.025 0.000 0.893 285 L HN 0.202 nan 8.230 nan 0.000 0.434 286 L N 0.263 121.464 121.223 -0.036 0.000 2.042 286 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 286 L C 2.459 179.313 176.870 -0.027 0.000 1.076 286 L CA 1.990 56.807 54.840 -0.039 0.000 0.749 286 L CB -0.547 41.485 42.059 -0.045 0.000 0.893 286 L HN 0.430 nan 8.230 nan 0.000 0.432 287 Q N -1.208 118.579 119.800 -0.021 0.000 2.472 287 Q HA 0.065 4.404 4.340 -0.000 0.000 0.208 287 Q C 1.773 177.766 176.000 -0.011 0.000 0.958 287 Q CA 0.797 56.593 55.803 -0.012 0.000 0.932 287 Q CB -0.245 28.487 28.738 -0.010 0.000 1.007 287 Q HN 0.562 nan 8.270 nan 0.000 0.508 288 G N -0.476 108.315 108.800 -0.014 0.000 3.042 288 G HA2 0.178 4.138 3.960 -0.000 0.000 0.212 288 G HA3 0.178 4.138 3.960 -0.000 0.000 0.212 288 G C 0.215 175.108 174.900 -0.013 0.000 1.166 288 G CA -0.174 44.919 45.100 -0.012 0.000 0.767 288 G HN 0.110 nan 8.290 nan 0.000 0.546 289 L N 0.446 121.660 121.223 -0.015 0.000 2.454 289 L HA 0.283 4.623 4.340 -0.000 0.000 0.256 289 L C -0.578 176.286 176.870 -0.011 0.000 1.136 289 L CA -1.843 52.987 54.840 -0.017 0.000 0.804 289 L CB 1.166 43.210 42.059 -0.025 0.000 1.181 289 L HN -0.097 nan 8.230 nan 0.000 0.469 290 P HA -0.063 nan 4.420 nan 0.000 0.228 290 P C -0.071 177.228 177.300 -0.003 0.000 1.151 290 P CA 1.136 64.232 63.100 -0.007 0.000 0.770 290 P CB 0.370 32.064 31.700 -0.011 0.000 0.786 291 R N -0.202 120.295 120.500 -0.004 0.000 2.698 291 R HA 0.389 4.729 4.340 -0.000 0.000 0.275 291 R C -0.363 175.941 176.300 0.005 0.000 1.001 291 R CA -0.796 55.307 56.100 0.004 0.000 0.896 291 R CB 1.538 31.840 30.300 0.003 0.000 1.218 291 R HN -0.064 nan 8.270 nan 0.000 0.462 292 K N 1.902 122.314 120.400 0.020 0.000 2.263 292 K HA 0.250 4.569 4.320 -0.000 0.000 0.282 292 K C -0.148 176.475 176.600 0.037 0.000 1.089 292 K CA -0.644 55.658 56.287 0.024 0.000 0.907 292 K CB 0.799 33.320 32.500 0.035 0.000 1.148 292 K HN 0.193 nan 8.250 nan 0.000 0.470 293 L N 3.076 124.310 121.223 0.018 0.000 2.380 293 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 293 L C -0.185 176.718 176.870 0.054 0.000 1.138 293 L CA 0.270 55.124 54.840 0.024 0.000 0.832 293 L CB 0.702 42.748 42.059 -0.022 0.000 1.124 293 L HN 0.698 nan 8.230 nan 0.000 0.454 294 A N 3.759 126.639 122.820 0.101 0.000 2.462 294 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 294 A C 0.285 177.934 177.584 0.109 0.000 1.076 294 A CA 0.594 52.705 52.037 0.122 0.000 0.773 294 A CB 0.123 19.253 19.000 0.216 0.000 1.010 294 A HN 0.887 nan 8.150 nan 0.000 0.493 298 A N 1.155 123.806 122.820 -0.283 0.000 2.308 298 A HA 0.319 4.639 4.320 -0.000 0.000 0.217 298 A C 1.155 178.704 177.584 -0.058 0.000 1.216 298 A CA 0.439 52.380 52.037 -0.159 0.000 0.864 298 A CB -0.504 18.372 19.000 -0.205 0.000 0.902 298 A HN 1.075 nan 8.150 nan 0.000 0.499 299 C N -0.740 118.517 119.300 -0.072 0.000 4.356 299 C HA -0.210 4.250 4.460 -0.000 0.000 0.296 299 C C 1.915 176.883 174.990 -0.037 0.000 1.424 299 C CA 0.796 59.791 59.018 -0.039 0.000 2.000 299 C CB -3.165 24.567 27.740 -0.012 0.000 1.262 299 C HN 0.799 nan 8.230 nan 0.000 0.789 300 R N -0.151 120.308 120.500 -0.069 0.000 2.097 300 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 300 R C 2.111 178.388 176.300 -0.038 0.000 1.135 300 R CA 2.016 58.069 56.100 -0.078 0.000 0.934 300 R CB -0.315 29.909 30.300 -0.127 0.000 0.846 300 R HN 0.542 nan 8.270 nan 0.000 0.431 301 L N 1.659 122.863 121.223 -0.032 0.000 1.989 301 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 301 L C 1.752 178.621 176.870 -0.001 0.000 1.071 301 L CA 1.921 56.753 54.840 -0.013 0.000 0.749 301 L CB -0.459 41.590 42.059 -0.015 0.000 0.890 301 L HN 0.079 nan 8.230 nan 0.000 0.431 302 E N -0.465 119.733 120.200 -0.003 0.000 2.110 302 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 302 E C 2.209 178.818 176.600 0.015 0.000 0.988 302 E CA 1.569 57.972 56.400 0.005 0.000 0.804 302 E CB -0.312 29.390 29.700 0.003 0.000 0.745 302 E HN 0.543 nan 8.360 nan 0.000 0.458 303 I N 0.485 121.065 120.570 0.017 0.000 2.252 303 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 303 I C 2.353 178.495 176.117 0.042 0.000 1.102 303 I CA 1.270 62.590 61.300 0.034 0.000 1.385 303 I CB -0.483 37.543 38.000 0.043 0.000 1.064 303 I HN 0.213 nan 8.210 nan 0.000 0.414 304 G N 0.450 109.273 108.800 0.039 0.000 2.404 304 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.215 304 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.215 304 G C 1.788 176.709 174.900 0.035 0.000 1.174 304 G CA 0.345 45.473 45.100 0.047 0.000 0.780 304 G HN 0.243 nan 8.290 nan 0.000 0.537 305 R N 0.425 120.941 120.500 0.026 0.000 2.094 305 R HA -0.069 4.270 4.340 -0.000 0.000 0.239 305 R C 2.682 178.995 176.300 0.022 0.000 1.137 305 R CA 1.725 57.838 56.100 0.021 0.000 0.943 305 R CB -0.258 30.051 30.300 0.015 0.000 0.850 305 R HN 0.293 nan 8.270 nan 0.000 0.433 306 K N -0.057 120.357 120.400 0.023 0.000 2.097 306 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 306 K C 2.133 178.749 176.600 0.027 0.000 1.050 306 K CA 1.222 57.523 56.287 0.024 0.000 0.938 306 K CB -0.087 32.427 32.500 0.024 0.000 0.718 306 K HN 0.164 nan 8.250 nan 0.000 0.442 307 A N 1.572 124.412 122.820 0.034 0.000 1.898 307 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 307 A C 2.372 179.973 177.584 0.029 0.000 1.181 307 A CA 1.728 53.787 52.037 0.036 0.000 0.620 307 A CB -0.598 18.431 19.000 0.047 0.000 0.819 307 A HN 0.315 nan 8.150 nan 0.000 0.442 308 A N -0.115 122.722 122.820 0.028 0.000 1.930 308 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 308 A C 1.879 179.475 177.584 0.019 0.000 1.175 308 A CA 1.537 53.587 52.037 0.023 0.000 0.627 308 A CB -0.459 18.554 19.000 0.023 0.000 0.815 308 A HN 0.641 nan 8.150 nan 0.000 0.443 309 E N -0.177 120.034 120.200 0.018 0.000 2.072 309 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 309 E C 1.844 178.453 176.600 0.014 0.000 0.985 309 E CA 1.150 57.559 56.400 0.015 0.000 0.801 309 E CB -0.287 29.422 29.700 0.015 0.000 0.750 309 E HN 0.685 nan 8.360 nan 0.000 0.452 310 I N 1.126 121.706 120.570 0.016 0.000 2.179 310 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 310 I C 2.425 178.549 176.117 0.013 0.000 1.088 310 I CA 1.122 62.431 61.300 0.015 0.000 1.357 310 I CB -0.232 37.778 38.000 0.018 0.000 1.051 310 I HN 0.130 nan 8.210 nan 0.000 0.409 311 I N 0.727 121.306 120.570 0.014 0.000 2.179 311 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 311 I C 2.855 178.978 176.117 0.010 0.000 1.088 311 I CA 1.352 62.658 61.300 0.011 0.000 1.357 311 I CB -0.558 37.449 38.000 0.012 0.000 1.051 311 I HN 0.202 nan 8.210 nan 0.000 0.409 312 A N 1.156 123.983 122.820 0.011 0.000 1.908 312 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 312 A C 2.306 179.895 177.584 0.008 0.000 1.181 312 A CA 1.912 53.955 52.037 0.009 0.000 0.627 312 A CB -0.475 18.532 19.000 0.010 0.000 0.818 312 A HN 0.373 nan 8.150 nan 0.000 0.445 313 K N -1.134 119.271 120.400 0.009 0.000 2.062 313 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 313 K C 2.284 178.888 176.600 0.007 0.000 1.051 313 K CA 0.868 57.159 56.287 0.008 0.000 0.941 313 K CB -0.178 32.327 32.500 0.008 0.000 0.719 313 K HN 0.189 nan 8.250 nan 0.000 0.440 314 R N 0.814 121.318 120.500 0.007 0.000 2.096 314 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 314 R C 2.165 178.468 176.300 0.004 0.000 1.139 314 R CA 1.297 57.401 56.100 0.005 0.000 0.952 314 R CB -0.741 29.562 30.300 0.005 0.000 0.854 314 R HN 0.147 nan 8.270 nan 0.000 0.436 315 L N 0.744 121.970 121.223 0.005 0.000 2.109 315 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 315 L C 2.275 179.147 176.870 0.004 0.000 1.086 315 L CA 1.366 56.209 54.840 0.004 0.000 0.760 315 L CB -0.886 41.175 42.059 0.004 0.000 0.910 315 L HN 0.246 nan 8.230 nan 0.000 0.437 316 E N -0.673 119.530 120.200 0.005 0.000 2.268 316 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 316 E C -0.222 176.381 176.600 0.004 0.000 0.995 316 E CA 0.842 57.245 56.400 0.004 0.000 0.836 316 E CB 0.368 30.071 29.700 0.005 0.000 0.763 316 E HN 0.316 nan 8.360 nan 0.000 0.491 317 D N -1.891 118.512 120.400 0.004 0.000 2.686 317 D HA 0.081 4.721 4.640 -0.000 0.000 0.229 317 D C -2.316 173.986 176.300 0.004 0.000 1.391 317 D CA -0.953 53.049 54.000 0.004 0.000 0.948 317 D CB 0.696 41.499 40.800 0.004 0.000 1.513 317 D HN -0.193 nan 8.370 nan 0.000 0.522 318 P HA -0.191 nan 4.420 nan 0.000 0.217 318 P C 0.663 177.965 177.300 0.003 0.000 1.162 318 P CA 1.515 64.616 63.100 0.003 0.000 0.901 318 P CB 0.275 31.976 31.700 0.002 0.000 0.793 319 E N -1.101 119.101 120.200 0.003 0.000 2.482 319 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 319 E C 1.949 178.551 176.600 0.004 0.000 1.047 319 E CA 0.487 56.888 56.400 0.003 0.000 0.869 319 E CB -0.440 29.261 29.700 0.003 0.000 0.836 319 E HN 0.180 nan 8.360 nan 0.000 0.520 320 A N 1.493 124.316 122.820 0.004 0.000 1.986 320 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 320 A C 0.407 177.994 177.584 0.005 0.000 1.171 320 A CA 0.849 52.889 52.037 0.005 0.000 0.640 320 A CB -0.341 18.662 19.000 0.005 0.000 0.811 320 A HN 0.323 nan 8.150 nan 0.000 0.451 321 E N -0.997 119.206 120.200 0.005 0.000 5.940 321 E HA -0.155 4.195 4.350 -0.000 0.000 0.304 321 E C -0.704 175.900 176.600 0.007 0.000 1.429 321 E CA 0.683 57.087 56.400 0.006 0.000 1.225 321 E CB -0.668 29.035 29.700 0.006 0.000 0.904 321 E HN 0.459 nan 8.360 nan 0.000 0.317 322 I N 0.977 121.551 120.570 0.008 0.000 3.445 322 I HA 0.232 4.402 4.170 -0.000 0.000 0.303 322 I C 0.759 176.883 176.117 0.011 0.000 1.129 322 I CA -0.678 60.627 61.300 0.009 0.000 0.989 322 I CB 1.188 39.194 38.000 0.009 0.000 1.314 322 I HN 0.473 nan 8.210 nan 0.000 0.488 323 E N 1.106 121.313 120.200 0.011 0.000 2.383 323 E HA 0.004 4.354 4.350 -0.000 0.000 0.257 323 E C 0.567 177.176 176.600 0.015 0.000 1.079 323 E CA 0.181 56.589 56.400 0.013 0.000 0.934 323 E CB 0.608 30.316 29.700 0.014 0.000 0.978 323 E HN 0.744 nan 8.360 nan 0.000 0.462 324 T N 1.955 116.519 114.554 0.016 0.000 3.004 324 T HA 0.087 4.437 4.350 -0.000 0.000 0.243 324 T C 0.813 175.527 174.700 0.023 0.000 1.020 324 T CA -0.038 62.073 62.100 0.018 0.000 1.145 324 T CB 0.194 69.072 68.868 0.017 0.000 0.876 324 T HN 0.303 nan 8.240 nan 0.000 0.449 325 R N 1.182 121.695 120.500 0.022 0.000 2.207 325 R HA 0.651 4.991 4.340 -0.000 0.000 0.334 325 R C -0.936 175.379 176.300 0.026 0.000 1.013 325 R CA -0.245 55.870 56.100 0.026 0.000 0.858 325 R CB 0.829 31.144 30.300 0.025 0.000 1.094 325 R HN 0.435 nan 8.270 nan 0.000 0.457 326 I N 1.896 122.484 120.570 0.030 0.000 2.498 326 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 326 I C -0.323 175.813 176.117 0.031 0.000 1.032 326 I CA -0.661 60.656 61.300 0.028 0.000 1.073 326 I CB 2.565 40.581 38.000 0.027 0.000 1.251 326 I HN 0.448 nan 8.210 nan 0.000 0.426 327 T N 6.735 121.305 114.554 0.026 0.000 2.809 327 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 327 T C -0.192 174.520 174.700 0.019 0.000 0.992 327 T CA -0.482 61.633 62.100 0.025 0.000 0.957 327 T CB 1.077 69.959 68.868 0.023 0.000 0.942 327 T HN 0.257 nan 8.240 nan 0.000 0.439 328 L N 2.515 123.748 121.223 0.017 0.000 2.399 328 L HA 0.594 4.933 4.340 -0.000 0.000 0.265 328 L C 0.515 177.391 176.870 0.009 0.000 1.089 328 L CA -0.730 54.118 54.840 0.013 0.000 0.802 328 L CB 1.177 43.244 42.059 0.013 0.000 1.180 328 L HN 0.610 nan 8.230 nan 0.000 0.454 329 E N 2.837 123.043 120.200 0.010 0.000 2.873 329 E HA 0.288 4.638 4.350 -0.000 0.000 0.232 329 E C -2.311 174.296 176.600 0.013 0.000 1.123 329 E CA -1.492 54.914 56.400 0.011 0.000 0.809 329 E CB 0.824 30.532 29.700 0.012 0.000 1.366 329 E HN 0.307 nan 8.360 nan 0.000 0.400 330 P HA 0.128 nan 4.420 nan 0.000 0.271 330 P C -0.718 176.590 177.300 0.015 0.000 1.233 330 P CA -0.297 62.810 63.100 0.011 0.000 0.789 330 P CB 0.901 32.610 31.700 0.015 0.000 0.951 331 K N 0.817 121.219 120.400 0.003 0.000 2.221 331 K HA 0.495 4.815 4.320 -0.000 0.000 0.243 331 K C 0.279 176.850 176.600 -0.047 0.000 0.968 331 K CA -1.108 55.177 56.287 -0.004 0.000 0.846 331 K CB 1.508 34.016 32.500 0.013 0.000 1.141 331 K HN 0.445 nan 8.250 nan 0.000 0.434 332 I N 1.663 122.164 120.570 -0.115 0.000 2.556 332 I HA -0.025 4.144 4.170 -0.000 0.000 0.284 332 I C 0.088 175.992 176.117 -0.354 0.000 1.114 332 I CA 0.307 61.444 61.300 -0.271 0.000 1.418 332 I CB 0.663 38.368 38.000 -0.492 0.000 1.394 332 I HN 0.309 nan 8.210 nan 0.000 0.552 333 S N 6.617 122.177 115.700 -0.233 0.000 2.464 333 S HA 0.324 4.793 4.470 -0.000 0.000 0.313 333 S C -0.486 174.042 174.600 -0.121 0.000 1.078 333 S CA -0.560 57.566 58.200 -0.123 0.000 1.096 333 S CB -0.237 62.934 63.200 -0.048 0.000 1.032 333 S HN 0.233 nan 8.310 nan 0.000 0.498 334 Y N 1.502 121.844 120.300 0.070 0.000 2.480 334 Y HA 0.405 4.955 4.550 -0.000 0.000 0.338 334 Y C 1.451 177.393 175.900 0.070 0.000 1.220 334 Y CA 0.295 58.446 58.100 0.085 0.000 1.430 334 Y CB 0.409 38.917 38.460 0.081 0.000 1.311 334 Y HN 0.652 nan 8.280 nan 0.000 0.575 335 G N 0.800 109.729 108.800 0.216 0.000 3.157 335 G HA2 0.205 4.165 3.960 -0.000 0.000 0.206 335 G HA3 0.205 4.165 3.960 -0.000 0.000 0.206 335 G C -0.480 174.505 174.900 0.142 0.000 1.903 335 G CA 0.129 45.312 45.100 0.137 0.000 0.771 335 G HN 0.669 nan 8.290 nan 0.000 0.750 336 D N -2.308 118.163 120.400 0.119 0.000 2.562 336 D HA 0.150 4.789 4.640 -0.000 0.000 0.246 336 D C 1.004 177.375 176.300 0.120 0.000 1.347 336 D CA 0.496 54.561 54.000 0.108 0.000 0.800 336 D CB 0.558 41.402 40.800 0.072 0.000 1.111 336 D HN 0.261 nan 8.370 nan 0.000 0.508 337 T N -0.482 114.155 114.554 0.139 0.000 3.044 337 T HA 0.290 4.639 4.350 -0.000 0.000 0.250 337 T C 0.235 175.073 174.700 0.230 0.000 1.081 337 T CA -0.020 62.161 62.100 0.135 0.000 1.040 337 T CB 0.079 68.994 68.868 0.078 0.000 0.962 337 T HN 0.204 nan 8.240 nan 0.000 0.506 338 L N 1.030 122.438 121.223 0.308 0.000 2.354 338 L HA 0.575 4.915 4.340 -0.000 0.000 0.264 338 L C -1.437 175.647 176.870 0.357 0.000 1.008 338 L CA -0.877 54.232 54.840 0.448 0.000 0.819 338 L CB 1.427 43.783 42.059 0.496 0.000 1.339 338 L HN 0.061 nan 8.230 nan 0.000 0.420 339 K N 2.736 123.352 120.400 0.361 0.000 6.265 339 K HA -0.108 4.211 4.320 -0.000 0.000 0.828 339 K C -1.262 175.411 176.600 0.121 0.000 2.300 339 K CA 0.322 56.703 56.287 0.158 0.000 1.674 339 K CB -0.061 32.458 32.500 0.032 0.000 2.471 339 K HN 0.691 nan 8.250 nan 0.000 0.229 340 R N 0.000 120.532 120.500 0.053 0.000 2.786 340 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 340 R CA 0.000 56.119 56.100 0.032 0.000 0.921 340 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535