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 1qqo_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGATVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NSPTAAAIAY GLDKAVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.899 174.900 -0.001 0.000 0.946 4 G CA 0.000 45.100 45.100 0.001 0.000 0.502 5 P HA 0.651 nan 4.420 nan 0.000 0.272 5 P C 0.021 177.331 177.300 0.017 0.000 1.230 5 P CA -0.229 62.879 63.100 0.013 0.000 0.788 5 P CB 1.610 33.322 31.700 0.019 0.000 0.949 6 A N 1.344 124.175 122.820 0.017 0.000 2.295 6 A HA 0.606 4.925 4.320 -0.002 0.000 0.318 6 A C 0.184 177.778 177.584 0.016 0.000 1.134 6 A CA -0.554 51.489 52.037 0.010 0.000 0.827 6 A CB 0.965 19.965 19.000 -0.000 0.000 1.136 6 A HN 0.527 nan 8.150 nan 0.000 0.493 7 V N -1.243 118.677 119.914 0.009 0.000 3.103 7 V HA 0.971 5.090 4.120 -0.002 0.000 0.318 7 V C 0.241 176.331 176.094 -0.006 0.000 1.114 7 V CA -0.281 62.023 62.300 0.006 0.000 1.020 7 V CB 1.558 33.386 31.823 0.007 0.000 1.085 7 V HN 1.375 nan 8.190 nan 0.000 0.446 8 G N 1.322 110.115 108.800 -0.011 0.000 2.487 8 G HA2 0.721 4.680 3.960 -0.002 0.000 0.314 8 G HA3 0.721 4.680 3.960 -0.002 0.000 0.314 8 G C -1.048 173.844 174.900 -0.014 0.000 1.267 8 G CA -0.649 44.442 45.100 -0.016 0.000 0.937 8 G HN 0.764 nan 8.290 nan 0.000 0.481 9 I N 1.878 122.440 120.570 -0.014 0.000 2.436 9 I HA 0.237 4.406 4.170 -0.002 0.000 0.289 9 I C -1.079 175.031 176.117 -0.012 0.000 1.010 9 I CA -0.865 60.429 61.300 -0.009 0.000 1.098 9 I CB 2.477 40.474 38.000 -0.006 0.000 1.266 9 I HN 0.335 nan 8.210 nan 0.000 0.434 10 D N 7.072 127.470 120.400 -0.003 0.000 2.428 10 D HA 0.187 4.826 4.640 -0.002 0.000 0.221 10 D C -0.867 175.436 176.300 0.004 0.000 1.123 10 D CA -0.442 53.554 54.000 -0.007 0.000 0.869 10 D CB 1.222 42.027 40.800 0.009 0.000 1.032 10 D HN 0.246 nan 8.370 nan 0.000 0.506 11 L N 5.007 126.224 121.223 -0.010 0.000 2.328 11 L HA 0.538 4.877 4.340 -0.002 0.000 0.280 11 L C 0.418 177.291 176.870 0.004 0.000 1.111 11 L CA -0.234 54.608 54.840 0.004 0.000 0.909 11 L CB 0.440 42.502 42.059 0.004 0.000 1.277 11 L HN 0.369 nan 8.230 nan 0.000 0.433 12 G N 2.030 110.850 108.800 0.032 0.000 2.528 12 G HA2 0.316 4.275 3.960 -0.002 0.000 0.289 12 G HA3 0.316 4.275 3.960 -0.002 0.000 0.289 12 G C 0.578 175.515 174.900 0.061 0.000 1.192 12 G CA 0.058 45.186 45.100 0.046 0.000 0.921 12 G HN 0.547 nan 8.290 nan 0.000 0.512 13 T N -0.363 114.238 114.554 0.078 0.000 2.746 13 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 13 T C 2.574 177.333 174.700 0.099 0.000 1.039 13 T CA 2.341 64.502 62.100 0.102 0.000 1.142 13 T CB -0.193 68.752 68.868 0.129 0.000 0.866 13 T HN 0.741 nan 8.240 nan 0.000 0.444 14 T N -2.260 112.359 114.554 0.109 0.000 2.999 14 T HA 0.270 4.619 4.350 -0.002 0.000 0.247 14 T C 0.088 174.686 174.700 -0.171 0.000 1.012 14 T CA -0.308 61.820 62.100 0.047 0.000 1.048 14 T CB 0.054 68.995 68.868 0.121 0.000 1.020 14 T HN 0.254 nan 8.240 nan 0.000 0.478 15 Y N 0.823 121.184 120.300 0.101 0.000 2.545 15 Y HA 0.725 5.274 4.550 -0.002 0.000 0.348 15 Y C -0.157 175.772 175.900 0.048 0.000 1.002 15 Y CA -0.985 57.159 58.100 0.074 0.000 1.039 15 Y CB 2.680 41.172 38.460 0.053 0.000 1.271 15 Y HN 0.048 nan 8.280 nan 0.000 0.467 16 S N 0.703 116.517 115.700 0.191 0.000 2.600 16 S HA 0.717 5.186 4.470 -0.002 0.000 0.300 16 S C -1.554 173.105 174.600 0.098 0.000 1.087 16 S CA -0.659 57.605 58.200 0.106 0.000 0.965 16 S CB 1.946 65.181 63.200 0.058 0.000 1.089 16 S HN 0.724 nan 8.310 nan 0.000 0.496 17 C N 2.095 121.429 119.300 0.056 0.000 2.880 17 C HA 0.833 5.292 4.460 -0.002 0.000 0.320 17 C C -0.940 174.056 174.990 0.010 0.000 1.176 17 C CA -0.285 58.754 59.018 0.034 0.000 1.390 17 C CB 0.707 28.468 27.740 0.035 0.000 1.846 17 C HN 0.753 nan 8.230 nan 0.000 0.478 18 V N 5.204 125.113 119.914 -0.009 0.000 2.656 18 V HA 0.979 5.098 4.120 -0.002 0.000 0.307 18 V C 0.127 176.187 176.094 -0.057 0.000 1.051 18 V CA 0.783 63.068 62.300 -0.024 0.000 0.893 18 V CB 1.782 33.593 31.823 -0.020 0.000 0.999 18 V HN 1.299 nan 8.190 nan 0.000 0.426 19 G N 3.335 112.100 108.800 -0.058 0.000 2.658 19 G HA2 0.720 4.679 3.960 -0.002 0.000 0.292 19 G HA3 0.720 4.679 3.960 -0.002 0.000 0.292 19 G C -1.757 173.100 174.900 -0.072 0.000 1.320 19 G CA -0.501 44.539 45.100 -0.100 0.000 0.933 19 G HN 1.253 nan 8.290 nan 0.000 0.476 20 V N 0.359 120.221 119.914 -0.087 0.000 2.808 20 V HA 0.709 4.828 4.120 -0.002 0.000 0.308 20 V C -1.831 174.264 176.094 0.001 0.000 1.099 20 V CA -1.023 61.272 62.300 -0.009 0.000 0.920 20 V CB 1.764 33.605 31.823 0.030 0.000 1.014 20 V HN 0.755 nan 8.190 nan 0.000 0.425 21 F N 6.433 126.322 119.950 -0.103 0.000 2.371 21 F HA 0.682 5.208 4.527 -0.002 0.000 0.363 21 F C 0.019 175.771 175.800 -0.080 0.000 1.122 21 F CA 0.133 58.068 58.000 -0.109 0.000 1.129 21 F CB 0.899 39.839 39.000 -0.100 0.000 1.173 21 F HN 0.588 nan 8.300 nan 0.000 0.489 22 Q N 4.660 124.196 119.800 -0.440 0.000 2.359 22 Q HA 0.264 4.603 4.340 -0.002 0.000 0.274 22 Q C -0.896 174.855 176.000 -0.416 0.000 1.074 22 Q CA -1.139 54.448 55.803 -0.359 0.000 0.810 22 Q CB 2.171 30.778 28.738 -0.219 0.000 1.342 22 Q HN 0.827 nan 8.270 nan 0.000 0.427 23 H N 0.759 119.681 119.070 -0.245 0.000 2.692 23 H HA -0.226 4.330 4.556 -0.001 0.000 0.316 23 H C 1.015 176.166 175.328 -0.295 0.000 1.176 23 H CA 0.728 56.661 56.048 -0.191 0.000 1.142 23 H CB -1.199 28.486 29.762 -0.128 0.000 1.475 23 H HN 1.167 nan 8.280 nan 0.000 0.423 24 G N -0.179 108.391 108.800 -0.383 0.000 2.186 24 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.266 24 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.266 24 G C 0.201 174.761 174.900 -0.566 0.000 0.982 24 G CA 0.999 45.880 45.100 -0.366 0.000 0.670 24 G HN 0.568 nan 8.290 nan 0.000 0.533 25 K N -0.635 119.293 120.400 -0.788 0.000 2.375 25 K HA 0.631 4.950 4.320 -0.002 0.000 0.249 25 K C -0.367 175.888 176.600 -0.575 0.000 0.942 25 K CA -0.966 55.034 56.287 -0.479 0.000 0.806 25 K CB 2.997 35.361 32.500 -0.225 0.000 1.227 25 K HN 0.000 nan 8.250 nan 0.000 0.430 26 V N 2.095 121.762 119.914 -0.413 0.000 2.465 26 V HA 0.177 4.296 4.120 -0.002 0.000 0.279 26 V C -0.319 175.560 176.094 -0.358 0.000 1.045 26 V CA -0.379 61.653 62.300 -0.447 0.000 0.938 26 V CB 1.297 32.552 31.823 -0.947 0.000 0.986 26 V HN 0.698 nan 8.190 nan 0.000 0.467 27 E N 5.002 125.037 120.200 -0.276 0.000 2.114 27 E HA 0.360 4.709 4.350 -0.002 0.000 0.266 27 E C -0.860 175.570 176.600 -0.283 0.000 0.896 27 E CA -0.496 55.752 56.400 -0.254 0.000 0.750 27 E CB 0.777 30.326 29.700 -0.253 0.000 1.121 27 E HN 0.421 nan 8.360 nan 0.000 0.413 28 I N 6.386 126.825 120.570 -0.219 0.000 2.379 28 I HA 0.155 4.324 4.170 -0.002 0.000 0.290 28 I C 0.315 176.296 176.117 -0.227 0.000 1.063 28 I CA -0.309 60.891 61.300 -0.168 0.000 1.351 28 I CB 0.071 38.028 38.000 -0.072 0.000 1.410 28 I HN 0.638 nan 8.210 nan 0.000 0.505 29 I N 5.960 126.374 120.570 -0.259 0.000 2.396 29 I HA 0.224 4.393 4.170 -0.002 0.000 0.289 29 I C 0.884 176.911 176.117 -0.149 0.000 1.056 29 I CA -0.241 60.874 61.300 -0.308 0.000 1.365 29 I CB 0.853 38.671 38.000 -0.303 0.000 1.407 29 I HN 0.600 nan 8.210 nan 0.000 0.509 30 A N 5.935 128.684 122.820 -0.119 0.000 2.340 30 A HA 0.395 4.714 4.320 -0.002 0.000 0.268 30 A C 0.102 177.676 177.584 -0.017 0.000 1.100 30 A CA -0.644 51.363 52.037 -0.049 0.000 0.803 30 A CB 0.299 19.279 19.000 -0.032 0.000 1.043 30 A HN 0.843 nan 8.150 nan 0.000 0.488 31 N N 0.739 119.436 118.700 -0.004 0.000 2.366 31 N HA 0.117 4.856 4.740 -0.002 0.000 0.277 31 N C -0.031 175.487 175.510 0.012 0.000 1.275 31 N CA -0.235 52.820 53.050 0.008 0.000 0.964 31 N CB 0.056 38.549 38.487 0.011 0.000 1.167 31 N HN 0.451 nan 8.380 nan 0.000 0.568 32 D N -1.162 119.245 120.400 0.012 0.000 2.228 32 D HA -0.135 4.504 4.640 -0.002 0.000 0.203 32 D C 0.754 177.058 176.300 0.007 0.000 0.988 32 D CA 1.479 55.486 54.000 0.011 0.000 0.864 32 D CB -0.128 40.676 40.800 0.006 0.000 0.928 32 D HN 0.545 nan 8.370 nan 0.000 0.469 33 Q N -1.088 118.715 119.800 0.004 0.000 2.280 33 Q HA 0.373 4.712 4.340 -0.002 0.000 0.201 33 Q C 1.216 177.216 176.000 0.001 0.000 0.890 33 Q CA 0.445 56.249 55.803 0.002 0.000 0.947 33 Q CB 0.654 29.392 28.738 -0.001 0.000 1.081 33 Q HN 0.212 nan 8.270 nan 0.000 0.502 34 G N 0.498 109.300 108.800 0.003 0.000 2.148 34 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 34 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 34 G C -0.298 174.598 174.900 -0.006 0.000 0.981 34 G CA -0.147 44.953 45.100 -0.000 0.000 0.670 34 G HN 0.286 nan 8.290 nan 0.000 0.528 35 N N -0.132 118.567 118.700 -0.002 0.000 2.455 35 N HA 0.393 5.132 4.740 -0.002 0.000 0.280 35 N C 1.316 176.821 175.510 -0.008 0.000 1.055 35 N CA -0.468 52.580 53.050 -0.004 0.000 0.961 35 N CB 1.008 39.503 38.487 0.014 0.000 1.121 35 N HN 0.309 nan 8.380 nan 0.000 0.476 36 R N -0.240 120.246 120.500 -0.022 0.000 2.280 36 R HA -0.002 4.337 4.340 -0.002 0.000 0.207 36 R C 0.486 176.779 176.300 -0.011 0.000 1.043 36 R CA 0.702 56.785 56.100 -0.028 0.000 1.006 36 R CB 0.049 30.328 30.300 -0.036 0.000 0.885 36 R HN 0.639 nan 8.270 nan 0.000 0.467 37 T N -2.887 111.670 114.554 0.005 0.000 2.906 37 T HA 0.472 4.821 4.350 -0.002 0.000 0.295 37 T C -0.364 174.435 174.700 0.165 0.000 1.061 37 T CA -0.802 61.337 62.100 0.066 0.000 1.000 37 T CB 2.746 71.617 68.868 0.004 0.000 1.103 37 T HN -0.239 nan 8.240 nan 0.000 0.486 38 T N 3.364 118.055 114.554 0.228 0.000 2.848 38 T HA 0.578 4.927 4.350 -0.002 0.000 0.285 38 T C -2.853 171.941 174.700 0.158 0.000 0.995 38 T CA -1.245 60.965 62.100 0.184 0.000 0.970 38 T CB 1.660 70.574 68.868 0.077 0.000 0.976 38 T HN 0.435 nan 8.240 nan 0.000 0.441 39 P HA 0.132 nan 4.420 nan 0.000 0.265 39 P C -0.274 177.013 177.300 -0.022 0.000 1.193 39 P CA -0.116 62.807 63.100 -0.296 0.000 0.765 39 P CB 0.322 31.815 31.700 -0.345 0.000 0.823 40 S N 2.348 118.057 115.700 0.015 0.000 3.811 40 S HA 0.186 4.655 4.470 -0.002 0.000 0.205 40 S C -0.394 174.233 174.600 0.045 0.000 1.445 40 S CA 0.044 58.262 58.200 0.029 0.000 1.097 40 S CB -1.234 61.965 63.200 -0.002 0.000 1.350 40 S HN 0.356 nan 8.310 nan 0.000 0.471 41 Y N -0.044 120.186 120.300 -0.117 0.000 2.509 41 Y HA 0.648 5.197 4.550 -0.001 0.000 0.341 41 Y C 0.049 175.853 175.900 -0.161 0.000 1.038 41 Y CA -0.997 57.043 58.100 -0.099 0.000 1.089 41 Y CB 1.625 40.033 38.460 -0.087 0.000 1.241 41 Y HN -0.001 nan 8.280 nan 0.000 0.468 42 V N 1.858 121.713 119.914 -0.099 0.000 2.851 42 V HA 0.817 4.936 4.120 -0.002 0.000 0.307 42 V C -0.954 174.929 176.094 -0.351 0.000 1.129 42 V CA -0.856 61.267 62.300 -0.295 0.000 0.932 42 V CB 1.664 33.239 31.823 -0.413 0.000 1.024 42 V HN 0.840 nan 8.190 nan 0.000 0.426 43 A N 3.628 126.157 122.820 -0.484 0.000 2.413 43 A HA 1.003 5.322 4.320 -0.002 0.000 0.307 43 A C -1.580 175.591 177.584 -0.688 0.000 1.087 43 A CA -0.439 51.378 52.037 -0.366 0.000 0.750 43 A CB 1.508 20.443 19.000 -0.110 0.000 1.296 43 A HN 0.617 nan 8.150 nan 0.000 0.423 44 F N 0.456 120.372 119.950 -0.057 0.000 2.540 44 F HA 0.697 5.222 4.527 -0.003 0.000 0.317 44 F C 0.812 176.679 175.800 0.111 0.000 1.104 44 F CA -0.009 57.981 58.000 -0.017 0.000 0.913 44 F CB 2.851 41.833 39.000 -0.031 0.000 1.170 44 F HN 0.770 nan 8.300 nan 0.000 0.450 45 T N -2.776 111.985 114.554 0.345 0.000 2.804 45 T HA 0.292 4.641 4.350 -0.002 0.000 0.290 45 T C 0.340 175.189 174.700 0.248 0.000 1.099 45 T CA -0.790 61.454 62.100 0.239 0.000 1.011 45 T CB 1.595 70.549 68.868 0.143 0.000 1.291 45 T HN 0.414 nan 8.240 nan 0.000 0.523 46 D N 0.840 121.323 120.400 0.138 0.000 2.221 46 D HA -0.059 4.580 4.640 -0.002 0.000 0.204 46 D C 1.854 178.174 176.300 0.033 0.000 0.982 46 D CA 2.197 56.240 54.000 0.072 0.000 0.857 46 D CB -0.078 40.749 40.800 0.045 0.000 0.934 46 D HN 0.842 nan 8.370 nan 0.000 0.475 47 T N -3.219 111.382 114.554 0.078 0.000 2.958 47 T HA 0.132 4.481 4.350 -0.002 0.000 0.256 47 T C 0.537 175.319 174.700 0.137 0.000 0.983 47 T CA -0.411 61.724 62.100 0.057 0.000 0.924 47 T CB 0.944 69.838 68.868 0.043 0.000 1.136 47 T HN 0.289 nan 8.240 nan 0.000 0.506 48 E N 0.300 120.644 120.200 0.240 0.000 2.458 48 E HA 0.548 4.898 4.350 -0.002 0.000 0.278 48 E C -1.382 175.354 176.600 0.227 0.000 1.004 48 E CA -1.373 55.183 56.400 0.260 0.000 0.823 48 E CB 1.747 31.510 29.700 0.105 0.000 1.396 48 E HN 0.136 nan 8.360 nan 0.000 0.463 49 R N 1.577 122.086 120.500 0.014 0.000 2.393 49 R HA 0.474 4.813 4.340 -0.002 0.000 0.315 49 R C -1.304 174.830 176.300 -0.277 0.000 0.952 49 R CA -0.537 55.362 56.100 -0.336 0.000 0.842 49 R CB 0.834 30.862 30.300 -0.453 0.000 1.163 49 R HN 0.564 nan 8.270 nan 0.000 0.450 50 L N 5.276 126.298 121.223 -0.336 0.000 2.334 50 L HA 0.595 4.934 4.340 -0.002 0.000 0.276 50 L C -0.715 176.006 176.870 -0.248 0.000 1.014 50 L CA -1.182 53.528 54.840 -0.217 0.000 0.815 50 L CB 1.813 43.788 42.059 -0.139 0.000 1.268 50 L HN 0.531 nan 8.230 nan 0.000 0.428 51 I N 0.790 121.262 120.570 -0.162 0.000 2.730 51 I HA 0.791 4.961 4.170 -0.002 0.000 0.298 51 I C 0.676 176.750 176.117 -0.072 0.000 1.089 51 I CA -0.020 61.200 61.300 -0.133 0.000 1.041 51 I CB 1.732 39.655 38.000 -0.129 0.000 1.235 51 I HN 0.774 nan 8.210 nan 0.000 0.423 52 G N 3.629 112.406 108.800 -0.039 0.000 2.556 52 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.283 52 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.283 52 G C 0.676 175.545 174.900 -0.051 0.000 1.177 52 G CA 0.501 45.586 45.100 -0.025 0.000 0.978 52 G HN 0.565 nan 8.290 nan 0.000 0.554 53 D N 0.758 121.131 120.400 -0.044 0.000 2.116 53 D HA -0.051 4.588 4.640 -0.002 0.000 0.193 53 D C 2.847 179.105 176.300 -0.070 0.000 0.998 53 D CA 2.439 56.404 54.000 -0.058 0.000 0.836 53 D CB -0.780 40.005 40.800 -0.026 0.000 0.951 53 D HN 0.845 nan 8.370 nan 0.000 0.449 54 A N 0.990 123.778 122.820 -0.054 0.000 1.978 54 A HA -0.072 4.247 4.320 -0.002 0.000 0.220 54 A C 2.297 179.847 177.584 -0.058 0.000 1.170 54 A CA 2.242 54.249 52.037 -0.050 0.000 0.636 54 A CB -0.482 18.490 19.000 -0.046 0.000 0.810 54 A HN 0.268 nan 8.150 nan 0.000 0.448 55 A N -0.497 122.285 122.820 -0.064 0.000 1.874 55 A HA -0.050 4.269 4.320 -0.002 0.000 0.214 55 A C 2.119 179.676 177.584 -0.044 0.000 1.189 55 A CA 1.688 53.702 52.037 -0.039 0.000 0.615 55 A CB -0.382 18.611 19.000 -0.012 0.000 0.830 55 A HN 0.481 nan 8.150 nan 0.000 0.443 56 K N -0.230 120.061 120.400 -0.182 0.000 2.211 56 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 56 K C 1.209 177.676 176.600 -0.223 0.000 1.050 56 K CA 1.197 57.232 56.287 -0.420 0.000 0.945 56 K CB -0.131 31.899 32.500 -0.783 0.000 0.732 56 K HN 0.375 nan 8.250 nan 0.000 0.451 57 N N 1.338 119.957 118.700 -0.134 0.000 2.453 57 N HA -0.155 4.584 4.740 -0.002 0.000 0.183 57 N C 0.977 176.460 175.510 -0.045 0.000 1.041 57 N CA 1.041 54.043 53.050 -0.080 0.000 0.900 57 N CB 0.116 38.570 38.487 -0.055 0.000 0.961 57 N HN 0.465 nan 8.380 nan 0.000 0.443 58 Q N -0.883 118.899 119.800 -0.029 0.000 2.179 58 Q HA 0.257 4.596 4.340 -0.002 0.000 0.213 58 Q C 1.267 177.289 176.000 0.035 0.000 0.833 58 Q CA -0.077 55.729 55.803 0.005 0.000 0.990 58 Q CB -0.161 28.584 28.738 0.013 0.000 1.132 58 Q HN -0.043 nan 8.270 nan 0.000 0.493 59 V N 0.604 120.536 119.914 0.031 0.000 2.392 59 V HA -0.253 3.866 4.120 -0.002 0.000 0.249 59 V C 2.073 178.223 176.094 0.095 0.000 1.059 59 V CA 2.264 64.622 62.300 0.097 0.000 1.051 59 V CB -0.586 31.290 31.823 0.089 0.000 0.658 59 V HN 0.581 nan 8.190 nan 0.000 0.455 60 A N 0.354 123.205 122.820 0.052 0.000 2.015 60 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 60 A C 2.155 179.776 177.584 0.061 0.000 1.163 60 A CA 2.105 54.174 52.037 0.052 0.000 0.646 60 A CB -0.439 18.578 19.000 0.029 0.000 0.806 60 A HN 0.813 nan 8.150 nan 0.000 0.448 61 M N -3.216 116.419 119.600 0.059 0.000 2.414 61 M HA 0.324 4.803 4.480 -0.002 0.000 0.251 61 M C 0.381 176.727 176.300 0.077 0.000 1.116 61 M CA 0.869 56.204 55.300 0.059 0.000 1.056 61 M CB 0.187 32.814 32.600 0.045 0.000 1.388 61 M HN 0.191 nan 8.290 nan 0.000 0.487 62 N N 1.672 120.430 118.700 0.097 0.000 2.672 62 N HA 0.293 5.033 4.740 -0.002 0.000 0.295 62 N C -2.164 173.444 175.510 0.163 0.000 1.924 62 N CA -1.757 51.364 53.050 0.119 0.000 0.851 62 N CB 0.744 39.297 38.487 0.109 0.000 1.281 62 N HN 0.007 nan 8.380 nan 0.000 0.494 63 P HA -0.099 nan 4.420 nan 0.000 0.218 63 P C 0.845 178.307 177.300 0.270 0.000 1.149 63 P CA 1.243 64.482 63.100 0.232 0.000 0.817 63 P CB 0.313 32.126 31.700 0.189 0.000 0.785 64 T N -0.119 114.562 114.554 0.212 0.000 2.904 64 T HA 0.008 4.357 4.350 -0.002 0.000 0.267 64 T C 1.344 176.185 174.700 0.235 0.000 1.059 64 T CA 1.043 63.271 62.100 0.214 0.000 1.137 64 T CB -0.396 68.565 68.868 0.155 0.000 0.879 64 T HN 0.187 nan 8.240 nan 0.000 0.467 65 N N 1.101 119.932 118.700 0.218 0.000 2.234 65 N HA 0.110 4.850 4.740 -0.002 0.000 0.227 65 N C -0.596 175.054 175.510 0.233 0.000 1.151 65 N CA 0.101 53.291 53.050 0.232 0.000 0.865 65 N CB 1.049 39.681 38.487 0.243 0.000 1.066 65 N HN 0.203 nan 8.380 nan 0.000 0.515 66 T N 1.172 115.854 114.554 0.213 0.000 2.788 66 T HA 0.366 4.715 4.350 -0.002 0.000 0.296 66 T C 0.220 174.978 174.700 0.096 0.000 1.009 66 T CA -0.329 61.880 62.100 0.182 0.000 0.949 66 T CB 2.016 71.054 68.868 0.285 0.000 0.946 66 T HN -0.251 nan 8.240 nan 0.000 0.453 67 V N 5.834 125.630 119.914 -0.195 0.000 2.481 67 V HA 0.768 4.887 4.120 -0.002 0.000 0.286 67 V C -0.344 175.372 176.094 -0.631 0.000 1.042 67 V CA -0.672 61.181 62.300 -0.746 0.000 0.928 67 V CB 0.531 31.882 31.823 -0.787 0.000 0.986 67 V HN 0.855 nan 8.190 nan 0.000 0.462 68 F N 0.167 119.648 119.950 -0.781 0.000 2.754 68 F HA 0.728 5.254 4.527 -0.001 0.000 0.320 68 F C 0.147 175.656 175.800 -0.486 0.000 1.156 68 F CA -1.452 56.080 58.000 -0.780 0.000 0.950 68 F CB 0.783 39.060 39.000 -1.205 0.000 1.388 68 F HN 0.399 nan 8.300 nan 0.000 0.485 69 D N -0.450 119.879 120.400 -0.119 0.000 3.012 69 D HA -0.209 4.431 4.640 -0.002 0.000 0.222 69 D C 1.381 177.577 176.300 -0.174 0.000 1.167 69 D CA 1.081 55.062 54.000 -0.033 0.000 0.854 69 D CB -1.208 39.674 40.800 0.136 0.000 1.107 69 D HN 0.925 nan 8.370 nan 0.000 0.421 70 A N 0.203 122.874 122.820 -0.247 0.000 2.024 70 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 70 A C 2.021 179.592 177.584 -0.021 0.000 1.164 70 A CA 2.051 53.972 52.037 -0.193 0.000 0.643 70 A CB -0.312 18.577 19.000 -0.185 0.000 0.806 70 A HN 0.342 nan 8.150 nan 0.000 0.451 71 K N -0.392 120.038 120.400 0.050 0.000 2.362 71 K HA -0.059 4.260 4.320 -0.002 0.000 0.200 71 K C 1.869 178.603 176.600 0.222 0.000 1.046 71 K CA 0.840 57.223 56.287 0.159 0.000 0.952 71 K CB -0.101 32.505 32.500 0.178 0.000 0.753 71 K HN 0.479 nan 8.250 nan 0.000 0.466 72 R N -0.260 120.373 120.500 0.222 0.000 2.240 72 R HA 0.072 4.411 4.340 -0.002 0.000 0.203 72 R C 1.672 178.131 176.300 0.264 0.000 1.011 72 R CA 0.475 56.755 56.100 0.299 0.000 1.007 72 R CB 0.197 30.787 30.300 0.483 0.000 0.911 72 R HN 0.205 nan 8.270 nan 0.000 0.468 73 L N -0.056 121.282 121.223 0.192 0.000 2.537 73 L HA 0.229 4.568 4.340 -0.002 0.000 0.224 73 L C 1.034 177.950 176.870 0.078 0.000 1.065 73 L CA -0.282 54.650 54.840 0.155 0.000 0.860 73 L CB 0.314 42.452 42.059 0.132 0.000 1.086 73 L HN 0.097 nan 8.230 nan 0.000 0.482 74 I N 1.516 122.116 120.570 0.050 0.000 2.821 74 I HA -0.068 4.101 4.170 -0.002 0.000 0.294 74 I C 1.329 177.397 176.117 -0.081 0.000 1.210 74 I CA 1.274 62.579 61.300 0.009 0.000 1.430 74 I CB 0.382 38.406 38.000 0.040 0.000 1.356 74 I HN 0.456 nan 8.210 nan 0.000 0.563 75 G N 5.856 114.624 108.800 -0.054 0.000 2.179 75 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 75 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 75 G C 0.387 175.249 174.900 -0.063 0.000 0.977 75 G CA 0.061 45.106 45.100 -0.090 0.000 0.641 75 G HN 0.634 nan 8.290 nan 0.000 0.533 76 R N -0.284 120.205 120.500 -0.019 0.000 2.643 76 R HA 0.703 5.042 4.340 -0.002 0.000 0.272 76 R C 0.525 176.860 176.300 0.058 0.000 0.995 76 R CA -0.864 55.242 56.100 0.010 0.000 1.032 76 R CB 1.034 31.347 30.300 0.021 0.000 1.126 76 R HN 0.183 nan 8.270 nan 0.000 0.505 77 R N 0.627 121.162 120.500 0.059 0.000 2.500 77 R HA 0.114 4.453 4.340 -0.002 0.000 0.277 77 R C 0.809 177.190 176.300 0.135 0.000 1.026 77 R CA -0.349 55.813 56.100 0.103 0.000 1.058 77 R CB 0.535 30.883 30.300 0.080 0.000 1.078 77 R HN 0.535 nan 8.270 nan 0.000 0.509 78 F N 1.698 121.675 119.950 0.045 0.000 2.126 78 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 78 F C 1.322 177.141 175.800 0.031 0.000 1.096 78 F CA 1.868 59.896 58.000 0.046 0.000 1.255 78 F CB 0.158 39.181 39.000 0.039 0.000 0.997 78 F HN 0.547 nan 8.300 nan 0.000 0.479 79 D N 0.289 120.758 120.400 0.115 0.000 2.378 79 D HA -0.122 4.517 4.640 -0.002 0.000 0.222 79 D C 0.406 176.673 176.300 -0.054 0.000 0.980 79 D CA 0.578 54.589 54.000 0.018 0.000 0.907 79 D CB -0.841 40.007 40.800 0.080 0.000 0.899 79 D HN 0.322 nan 8.370 nan 0.000 0.527 80 D N 0.207 120.576 120.400 -0.051 0.000 2.487 80 D HA -0.005 4.634 4.640 -0.002 0.000 0.243 80 D C 1.247 177.496 176.300 -0.084 0.000 1.154 80 D CA 0.043 54.016 54.000 -0.046 0.000 0.876 80 D CB 1.247 42.034 40.800 -0.022 0.000 1.161 80 D HN 0.016 nan 8.370 nan 0.000 0.478 81 A N 3.968 126.751 122.820 -0.063 0.000 1.892 81 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 81 A C 2.332 179.866 177.584 -0.084 0.000 1.188 81 A CA 2.523 54.515 52.037 -0.075 0.000 0.631 81 A CB -0.979 17.991 19.000 -0.050 0.000 0.822 81 A HN 0.667 nan 8.150 nan 0.000 0.447 82 V N -2.502 117.383 119.914 -0.048 0.000 2.490 82 V HA -0.158 3.961 4.120 -0.002 0.000 0.250 82 V C 2.159 178.219 176.094 -0.058 0.000 1.061 82 V CA 2.097 64.382 62.300 -0.025 0.000 1.064 82 V CB -1.257 30.591 31.823 0.042 0.000 0.670 82 V HN 0.216 nan 8.190 nan 0.000 0.461 83 V N 0.162 120.037 119.914 -0.065 0.000 2.307 83 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 83 V C 2.963 178.933 176.094 -0.207 0.000 1.045 83 V CA 2.245 64.499 62.300 -0.076 0.000 1.024 83 V CB -0.795 30.978 31.823 -0.084 0.000 0.651 83 V HN 0.510 nan 8.190 nan 0.000 0.449 84 Q N -0.070 119.574 119.800 -0.259 0.000 2.135 84 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 84 Q C 2.482 178.320 176.000 -0.271 0.000 0.981 84 Q CA 1.946 57.574 55.803 -0.291 0.000 0.856 84 Q CB -0.549 28.039 28.738 -0.250 0.000 0.902 84 Q HN 0.649 nan 8.270 nan 0.000 0.425 85 S N 1.201 116.752 115.700 -0.248 0.000 2.357 85 S HA -0.091 4.378 4.470 -0.002 0.000 0.221 85 S C 1.447 175.796 174.600 -0.419 0.000 1.031 85 S CA 1.003 59.032 58.200 -0.284 0.000 0.982 85 S CB -0.117 62.961 63.200 -0.203 0.000 0.853 85 S HN 0.339 nan 8.310 nan 0.000 0.458 86 D N 1.690 121.821 120.400 -0.448 0.000 2.117 86 D HA -0.057 4.582 4.640 -0.002 0.000 0.197 86 D C 1.846 177.431 176.300 -1.191 0.000 0.987 86 D CA 0.934 54.438 54.000 -0.827 0.000 0.829 86 D CB -0.344 39.879 40.800 -0.963 0.000 0.961 86 D HN 0.345 nan 8.370 nan 0.000 0.460 87 M N 0.482 119.642 119.600 -0.732 0.000 2.143 87 M HA -0.206 4.273 4.480 -0.002 0.000 0.258 87 M C 1.940 178.017 176.300 -0.372 0.000 1.071 87 M CA 1.446 56.530 55.300 -0.360 0.000 1.088 87 M CB -0.258 32.263 32.600 -0.132 0.000 1.360 87 M HN -0.045 nan 8.290 nan 0.000 0.404 88 K N -0.883 119.223 120.400 -0.490 0.000 2.280 88 K HA -0.129 4.190 4.320 -0.002 0.000 0.202 88 K C 1.351 177.648 176.600 -0.505 0.000 1.047 88 K CA 0.768 56.763 56.287 -0.486 0.000 0.942 88 K CB -0.147 31.994 32.500 -0.600 0.000 0.739 88 K HN 0.509 nan 8.250 nan 0.000 0.457 89 H N -1.578 117.267 119.070 -0.375 0.000 2.622 89 H HA 0.069 4.624 4.556 -0.002 0.000 0.269 89 H C 0.041 175.249 175.328 -0.199 0.000 0.977 89 H CA 0.030 55.903 56.048 -0.293 0.000 1.179 89 H CB 0.261 29.823 29.762 -0.334 0.000 1.458 89 H HN 0.092 nan 8.280 nan 0.000 0.531 90 W N 3.222 124.398 121.300 -0.207 0.000 2.365 90 W HA 0.229 4.889 4.660 -0.001 0.000 0.316 90 W C -1.399 174.851 176.519 -0.448 0.000 1.164 90 W CA -2.694 54.332 57.345 -0.532 0.000 1.204 90 W CB 0.672 29.318 29.460 -1.357 0.000 1.213 90 W HN 0.002 nan 8.180 nan 0.000 0.539 91 P HA -0.102 nan 4.420 nan 0.000 0.229 91 P C 0.085 177.437 177.300 0.087 0.000 1.160 91 P CA 0.877 64.029 63.100 0.087 0.000 0.777 91 P CB 0.104 31.950 31.700 0.244 0.000 0.814 92 F N -1.008 119.011 119.950 0.114 0.000 2.450 92 F HA 0.623 5.150 4.527 -0.001 0.000 0.328 92 F C 0.477 176.319 175.800 0.070 0.000 1.068 92 F CA -2.079 55.947 58.000 0.045 0.000 1.007 92 F CB 0.076 39.034 39.000 -0.069 0.000 1.251 92 F HN -0.389 nan 8.300 nan 0.000 0.492 93 M N 1.985 121.770 119.600 0.309 0.000 2.249 93 M HA 0.542 5.021 4.480 -0.002 0.000 0.351 93 M C -1.123 175.345 176.300 0.280 0.000 1.180 93 M CA -0.832 54.599 55.300 0.219 0.000 1.127 93 M CB 1.780 34.461 32.600 0.134 0.000 1.546 93 M HN 0.451 nan 8.290 nan 0.000 0.461 94 V N 3.815 123.885 119.914 0.259 0.000 2.444 94 V HA 0.547 4.666 4.120 -0.002 0.000 0.294 94 V C -0.190 176.073 176.094 0.281 0.000 1.022 94 V CA -0.805 61.671 62.300 0.293 0.000 0.850 94 V CB 1.608 33.660 31.823 0.382 0.000 0.992 94 V HN 0.743 nan 8.190 nan 0.000 0.426 95 V N 1.876 121.885 119.914 0.158 0.000 3.096 95 V HA 0.753 4.872 4.120 -0.002 0.000 0.319 95 V C -0.453 175.505 176.094 -0.228 0.000 1.103 95 V CA -0.891 61.405 62.300 -0.007 0.000 1.016 95 V CB 2.207 33.982 31.823 -0.080 0.000 1.090 95 V HN 0.754 nan 8.190 nan 0.000 0.449 96 N N 1.479 119.808 118.700 -0.618 0.000 2.424 96 N HA 0.378 5.117 4.740 -0.002 0.000 0.271 96 N C -1.531 173.749 175.510 -0.383 0.000 0.985 96 N CA -0.225 52.318 53.050 -0.844 0.000 0.921 96 N CB 1.428 38.968 38.487 -1.579 0.000 1.149 96 N HN 0.943 nan 8.380 nan 0.000 0.492 97 D N 3.232 123.500 120.400 -0.219 0.000 2.446 97 D HA 0.383 5.022 4.640 -0.002 0.000 0.251 97 D C -0.258 176.022 176.300 -0.034 0.000 1.137 97 D CA -0.252 53.678 54.000 -0.118 0.000 0.890 97 D CB 0.426 41.158 40.800 -0.114 0.000 1.071 97 D HN 0.736 nan 8.370 nan 0.000 0.528 98 A N 2.859 125.648 122.820 -0.051 0.000 2.822 98 A HA 0.014 4.333 4.320 -0.002 0.000 0.287 98 A C 1.494 179.085 177.584 0.011 0.000 1.479 98 A CA 1.667 53.697 52.037 -0.012 0.000 0.779 98 A CB -2.003 17.006 19.000 0.016 0.000 1.022 98 A HN 1.699 nan 8.150 nan 0.000 0.532 99 G N -2.508 106.290 108.800 -0.004 0.000 2.175 99 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.244 99 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.244 99 G C 0.065 175.045 174.900 0.133 0.000 0.982 99 G CA 0.687 45.826 45.100 0.066 0.000 0.641 99 G HN 1.270 nan 8.290 nan 0.000 0.527 100 R N 1.172 121.743 120.500 0.118 0.000 2.514 100 R HA 0.486 4.825 4.340 -0.002 0.000 0.301 100 R C -2.555 173.868 176.300 0.204 0.000 0.962 100 R CA -1.879 54.336 56.100 0.192 0.000 0.882 100 R CB 2.368 32.812 30.300 0.241 0.000 1.143 100 R HN 0.141 nan 8.270 nan 0.000 0.452 101 P HA 0.124 nan 4.420 nan 0.000 0.275 101 P C -1.193 176.196 177.300 0.147 0.000 1.228 101 P CA -0.151 63.136 63.100 0.312 0.000 0.786 101 P CB 1.091 32.987 31.700 0.327 0.000 0.927 102 K N 1.072 121.506 120.400 0.058 0.000 2.525 102 K HA 0.361 4.680 4.320 -0.002 0.000 0.254 102 K C -0.592 175.997 176.600 -0.018 0.000 0.934 102 K CA -1.098 55.138 56.287 -0.085 0.000 0.802 102 K CB 2.613 34.923 32.500 -0.317 0.000 1.295 102 K HN 0.298 nan 8.250 nan 0.000 0.433 103 V N -0.205 119.693 119.914 -0.027 0.000 2.546 103 V HA 0.346 4.465 4.120 -0.002 0.000 0.284 103 V C -0.309 175.769 176.094 -0.027 0.000 1.050 103 V CA -0.458 61.835 62.300 -0.012 0.000 0.981 103 V CB 1.291 33.005 31.823 -0.183 0.000 0.990 103 V HN 0.827 nan 8.190 nan 0.000 0.474 104 Q N 3.194 122.996 119.800 0.004 0.000 2.322 104 Q HA 0.743 5.082 4.340 -0.002 0.000 0.265 104 Q C -0.831 175.160 176.000 -0.015 0.000 0.985 104 Q CA -0.621 55.158 55.803 -0.040 0.000 0.849 104 Q CB 2.019 30.738 28.738 -0.032 0.000 1.274 104 Q HN 1.144 nan 8.270 nan 0.000 0.449 105 V N -0.027 119.843 119.914 -0.073 0.000 3.182 105 V HA 0.629 4.748 4.120 -0.002 0.000 0.308 105 V C -1.234 174.840 176.094 -0.034 0.000 1.240 105 V CA -1.019 61.252 62.300 -0.048 0.000 1.063 105 V CB 2.269 34.005 31.823 -0.145 0.000 1.076 105 V HN 0.665 nan 8.190 nan 0.000 0.446 106 E N 1.188 121.418 120.200 0.051 0.000 2.175 106 E HA 0.470 4.819 4.350 -0.002 0.000 0.278 106 E C -1.799 174.930 176.600 0.215 0.000 0.969 106 E CA -0.097 56.358 56.400 0.093 0.000 0.796 106 E CB 2.191 31.947 29.700 0.093 0.000 1.104 106 E HN 0.854 nan 8.360 nan 0.000 0.395 107 Y N 1.392 121.717 120.300 0.040 0.000 2.386 107 Y HA 0.150 4.698 4.550 -0.002 0.000 0.334 107 Y C -0.147 175.805 175.900 0.087 0.000 1.002 107 Y CA -0.893 57.281 58.100 0.122 0.000 1.068 107 Y CB 1.070 39.617 38.460 0.144 0.000 1.203 107 Y HN 0.489 nan 8.280 nan 0.000 0.443 108 K N 4.675 124.939 120.400 -0.226 0.000 3.156 108 K HA -0.266 4.053 4.320 -0.002 0.000 0.266 108 K C 0.894 177.418 176.600 -0.126 0.000 0.966 108 K CA 1.074 57.189 56.287 -0.286 0.000 0.719 108 K CB -1.616 30.548 32.500 -0.560 0.000 1.333 108 K HN 1.247 nan 8.250 nan 0.000 0.468 109 G N -0.725 108.055 108.800 -0.034 0.000 2.220 109 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.269 109 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.269 109 G C -0.098 174.794 174.900 -0.013 0.000 0.977 109 G CA 0.915 46.007 45.100 -0.014 0.000 0.634 109 G HN 0.397 nan 8.290 nan 0.000 0.539 110 E N 0.449 120.637 120.200 -0.019 0.000 2.244 110 E HA 0.566 4.915 4.350 -0.002 0.000 0.266 110 E C -0.017 176.581 176.600 -0.004 0.000 0.914 110 E CA -0.404 55.985 56.400 -0.018 0.000 0.794 110 E CB 1.205 30.884 29.700 -0.036 0.000 1.210 110 E HN 0.115 nan 8.360 nan 0.000 0.414 111 T N 2.416 116.954 114.554 -0.027 0.000 2.884 111 T HA 0.377 4.726 4.350 -0.002 0.000 0.298 111 T C 0.063 174.704 174.700 -0.099 0.000 0.998 111 T CA -0.212 61.859 62.100 -0.047 0.000 1.124 111 T CB 0.558 69.395 68.868 -0.052 0.000 0.931 111 T HN 0.148 nan 8.240 nan 0.000 0.531 112 K N 1.314 121.623 120.400 -0.153 0.000 2.508 112 K HA 0.628 4.947 4.320 -0.002 0.000 0.260 112 K C -0.913 175.426 176.600 -0.435 0.000 0.949 112 K CA -0.963 55.129 56.287 -0.324 0.000 0.834 112 K CB 2.199 34.493 32.500 -0.343 0.000 1.365 112 K HN 0.683 nan 8.250 nan 0.000 0.437 113 S N 0.748 116.061 115.700 -0.644 0.000 2.542 113 S HA 0.782 5.251 4.470 -0.002 0.000 0.293 113 S C -1.051 173.044 174.600 -0.841 0.000 1.089 113 S CA -0.793 57.087 58.200 -0.532 0.000 0.961 113 S CB 0.685 63.659 63.200 -0.377 0.000 1.062 113 S HN 0.401 nan 8.310 nan 0.000 0.483 114 F N 0.545 120.323 119.950 -0.285 0.000 2.565 114 F HA 0.502 5.027 4.527 -0.003 0.000 0.313 114 F C -0.482 175.187 175.800 -0.218 0.000 1.091 114 F CA -1.045 56.822 58.000 -0.222 0.000 0.915 114 F CB 1.194 40.110 39.000 -0.140 0.000 1.208 114 F HN 0.607 nan 8.300 nan 0.000 0.453 115 Y N 2.467 122.833 120.300 0.109 0.000 2.379 115 Y HA 0.159 4.710 4.550 0.001 0.000 0.337 115 Y C -1.396 174.534 175.900 0.051 0.000 1.238 115 Y CA -1.125 57.009 58.100 0.058 0.000 1.405 115 Y CB 0.214 38.696 38.460 0.036 0.000 1.310 115 Y HN 0.414 nan 8.280 nan 0.000 0.569 116 P HA -0.243 nan 4.420 nan 0.000 0.216 116 P C 1.078 178.421 177.300 0.072 0.000 1.150 116 P CA 2.056 65.204 63.100 0.080 0.000 0.843 116 P CB 0.201 31.944 31.700 0.072 0.000 0.787 117 E N 0.199 120.460 120.200 0.101 0.000 2.268 117 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 117 E C 1.508 178.152 176.600 0.073 0.000 0.995 117 E CA 1.171 57.611 56.400 0.066 0.000 0.836 117 E CB -0.842 28.881 29.700 0.040 0.000 0.763 117 E HN 0.436 nan 8.360 nan 0.000 0.491 118 E N 0.944 121.221 120.200 0.128 0.000 2.076 118 E HA -0.048 4.301 4.350 -0.002 0.000 0.190 118 E C 2.319 178.937 176.600 0.031 0.000 0.979 118 E CA 0.904 57.382 56.400 0.131 0.000 0.807 118 E CB 0.107 29.976 29.700 0.281 0.000 0.761 118 E HN 0.067 nan 8.360 nan 0.000 0.454 119 V N 1.127 121.037 119.914 -0.007 0.000 2.358 119 V HA -0.215 3.905 4.120 -0.002 0.000 0.246 119 V C 2.201 178.239 176.094 -0.094 0.000 1.047 119 V CA 1.778 64.009 62.300 -0.114 0.000 1.035 119 V CB -0.339 31.390 31.823 -0.158 0.000 0.658 119 V HN 0.175 nan 8.190 nan 0.000 0.452 120 S N 0.637 116.309 115.700 -0.047 0.000 2.423 120 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 120 S C 2.212 176.799 174.600 -0.021 0.000 1.014 120 S CA 1.416 59.597 58.200 -0.030 0.000 0.965 120 S CB -0.273 62.928 63.200 0.002 0.000 0.785 120 S HN 0.829 nan 8.310 nan 0.000 0.495 121 S N 1.762 117.455 115.700 -0.012 0.000 2.406 121 S HA -0.000 4.469 4.470 -0.002 0.000 0.228 121 S C 1.819 176.403 174.600 -0.027 0.000 1.020 121 S CA 0.753 58.949 58.200 -0.006 0.000 0.965 121 S CB -0.485 62.723 63.200 0.013 0.000 0.798 121 S HN 0.430 nan 8.310 nan 0.000 0.488 122 M N 1.049 120.615 119.600 -0.057 0.000 2.175 122 M HA -0.008 4.471 4.480 -0.002 0.000 0.264 122 M C 2.217 178.470 176.300 -0.079 0.000 1.063 122 M CA 1.175 56.422 55.300 -0.089 0.000 1.119 122 M CB -0.610 31.894 32.600 -0.161 0.000 1.377 122 M HN 0.226 nan 8.290 nan 0.000 0.415 123 V N 0.732 120.604 119.914 -0.070 0.000 2.427 123 V HA -0.206 3.914 4.120 -0.002 0.000 0.248 123 V C 2.254 178.332 176.094 -0.027 0.000 1.051 123 V CA 1.431 63.702 62.300 -0.050 0.000 1.048 123 V CB -0.583 31.214 31.823 -0.042 0.000 0.666 123 V HN 0.461 nan 8.190 nan 0.000 0.456 124 L N -0.413 120.797 121.223 -0.021 0.000 2.141 124 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 124 L C 2.607 179.471 176.870 -0.011 0.000 1.094 124 L CA 1.607 56.441 54.840 -0.010 0.000 0.763 124 L CB -0.926 41.130 42.059 -0.005 0.000 0.908 124 L HN 0.344 nan 8.230 nan 0.000 0.437 125 T N -0.459 114.085 114.554 -0.017 0.000 2.746 125 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 125 T C 1.891 176.582 174.700 -0.015 0.000 1.039 125 T CA 1.577 63.668 62.100 -0.015 0.000 1.142 125 T CB -0.100 68.755 68.868 -0.021 0.000 0.866 125 T HN 0.105 nan 8.240 nan 0.000 0.444 126 K N 1.341 121.727 120.400 -0.023 0.000 2.032 126 K HA -0.041 4.278 4.320 -0.002 0.000 0.209 126 K C 2.091 178.688 176.600 -0.006 0.000 1.048 126 K CA 1.491 57.766 56.287 -0.019 0.000 0.927 126 K CB -0.462 32.022 32.500 -0.028 0.000 0.712 126 K HN 0.144 nan 8.250 nan 0.000 0.441 127 M N 0.930 120.528 119.600 -0.004 0.000 2.159 127 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 127 M C 2.133 178.436 176.300 0.005 0.000 1.063 127 M CA 1.663 56.964 55.300 0.002 0.000 1.110 127 M CB -1.024 31.578 32.600 0.003 0.000 1.374 127 M HN 0.261 nan 8.290 nan 0.000 0.411 128 K N 0.833 121.235 120.400 0.004 0.000 2.057 128 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 128 K C 1.734 178.343 176.600 0.014 0.000 1.049 128 K CA 1.539 57.831 56.287 0.008 0.000 0.931 128 K CB 0.059 32.562 32.500 0.005 0.000 0.714 128 K HN 0.416 nan 8.250 nan 0.000 0.440 129 E N 0.434 120.640 120.200 0.010 0.000 2.150 129 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 129 E C 2.071 178.686 176.600 0.024 0.000 0.985 129 E CA 0.997 57.405 56.400 0.014 0.000 0.814 129 E CB -0.053 29.650 29.700 0.005 0.000 0.752 129 E HN 0.365 nan 8.360 nan 0.000 0.466 130 I N 1.305 121.888 120.570 0.022 0.000 2.226 130 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 130 I C 2.543 178.694 176.117 0.057 0.000 1.100 130 I CA 0.994 62.312 61.300 0.030 0.000 1.374 130 I CB -0.268 37.740 38.000 0.013 0.000 1.057 130 I HN 0.090 nan 8.210 nan 0.000 0.413 131 A N 0.307 123.157 122.820 0.051 0.000 1.930 131 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 131 A C 2.186 179.842 177.584 0.120 0.000 1.175 131 A CA 1.442 53.530 52.037 0.086 0.000 0.627 131 A CB -0.486 18.544 19.000 0.051 0.000 0.815 131 A HN 0.424 nan 8.150 nan 0.000 0.443 132 E N -0.196 120.045 120.200 0.069 0.000 2.106 132 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 132 E C 2.277 178.903 176.600 0.044 0.000 0.984 132 E CA 0.824 57.252 56.400 0.047 0.000 0.806 132 E CB -0.261 29.454 29.700 0.026 0.000 0.750 132 E HN 0.615 nan 8.360 nan 0.000 0.458 133 A N 0.746 123.601 122.820 0.058 0.000 1.933 133 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 133 A C 2.004 179.628 177.584 0.066 0.000 1.175 133 A CA 1.330 53.397 52.037 0.050 0.000 0.628 133 A CB -0.643 18.388 19.000 0.053 0.000 0.814 133 A HN 0.438 nan 8.150 nan 0.000 0.444 134 Y N 0.166 120.460 120.300 -0.011 0.000 2.206 134 Y HA 0.012 4.561 4.550 -0.002 0.000 0.292 134 Y C 1.804 177.695 175.900 -0.015 0.000 1.123 134 Y CA 1.661 59.753 58.100 -0.014 0.000 1.142 134 Y CB -0.129 38.321 38.460 -0.016 0.000 1.006 134 Y HN 0.168 nan 8.280 nan 0.000 0.518 135 L N -0.185 120.986 121.223 -0.086 0.000 2.313 135 L HA 0.118 4.457 4.340 -0.002 0.000 0.214 135 L C 1.800 178.587 176.870 -0.138 0.000 1.119 135 L CA 0.801 55.543 54.840 -0.163 0.000 0.809 135 L CB -0.804 41.258 42.059 0.005 0.000 0.933 135 L HN 0.524 nan 8.230 nan 0.000 0.449 136 G N 0.360 109.107 108.800 -0.088 0.000 2.198 136 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.260 136 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.260 136 G C 0.123 174.998 174.900 -0.043 0.000 1.025 136 G CA 0.335 45.395 45.100 -0.066 0.000 0.769 136 G HN 0.640 nan 8.290 nan 0.000 0.507 137 A N -1.625 121.178 122.820 -0.028 0.000 2.593 137 A HA 0.890 5.209 4.320 -0.002 0.000 0.290 137 A C 0.096 177.678 177.584 -0.004 0.000 1.126 137 A CA 0.334 52.361 52.037 -0.017 0.000 0.695 137 A CB 0.776 19.763 19.000 -0.021 0.000 1.290 137 A HN 0.800 nan 8.150 nan 0.000 0.414 138 T N 0.819 115.372 114.554 -0.002 0.000 2.919 138 T HA 0.453 4.802 4.350 -0.002 0.000 0.302 138 T C -0.176 174.528 174.700 0.006 0.000 1.031 138 T CA 0.085 62.187 62.100 0.003 0.000 1.127 138 T CB 0.635 69.504 68.868 0.002 0.000 0.952 138 T HN 0.542 nan 8.240 nan 0.000 0.540 139 V N 3.664 123.584 119.914 0.010 0.000 2.417 139 V HA 0.354 4.473 4.120 -0.002 0.000 0.291 139 V C 0.695 176.794 176.094 0.008 0.000 1.024 139 V CA -0.291 62.016 62.300 0.012 0.000 0.861 139 V CB 1.700 33.534 31.823 0.019 0.000 0.985 139 V HN 1.080 nan 8.190 nan 0.000 0.436 140 T N 2.372 116.929 114.554 0.006 0.000 3.174 140 T HA 0.162 4.511 4.350 -0.002 0.000 0.252 140 T C 0.688 175.389 174.700 0.002 0.000 0.984 140 T CA -0.086 62.016 62.100 0.004 0.000 1.113 140 T CB 0.209 69.079 68.868 0.002 0.000 1.088 140 T HN 0.528 nan 8.240 nan 0.000 0.442 141 N N 2.117 120.818 118.700 0.001 0.000 2.514 141 N HA 0.634 5.373 4.740 -0.002 0.000 0.277 141 N C -0.722 174.787 175.510 -0.002 0.000 1.126 141 N CA 0.049 53.098 53.050 -0.002 0.000 0.978 141 N CB 1.485 39.970 38.487 -0.003 0.000 1.106 141 N HN 0.465 nan 8.380 nan 0.000 0.461 142 A N 1.148 123.964 122.820 -0.006 0.000 2.606 142 A HA 0.555 4.874 4.320 -0.002 0.000 0.293 142 A C -1.212 176.364 177.584 -0.014 0.000 1.082 142 A CA -0.608 51.424 52.037 -0.008 0.000 0.685 142 A CB 1.224 20.221 19.000 -0.005 0.000 1.284 142 A HN 0.319 nan 8.150 nan 0.000 0.408 143 V N 1.391 121.293 119.914 -0.019 0.000 2.417 143 V HA 0.561 4.680 4.120 -0.002 0.000 0.291 143 V C -0.446 175.631 176.094 -0.027 0.000 1.024 143 V CA -0.402 61.881 62.300 -0.027 0.000 0.861 143 V CB 1.447 33.247 31.823 -0.038 0.000 0.985 143 V HN 0.725 nan 8.190 nan 0.000 0.436 144 V N 3.921 123.818 119.914 -0.028 0.000 2.628 144 V HA 0.613 4.732 4.120 -0.002 0.000 0.306 144 V C 0.373 176.439 176.094 -0.048 0.000 1.045 144 V CA -0.554 61.729 62.300 -0.029 0.000 0.905 144 V CB 2.316 34.131 31.823 -0.014 0.000 0.997 144 V HN 0.975 nan 8.190 nan 0.000 0.436 145 T N 1.188 115.703 114.554 -0.064 0.000 2.934 145 T HA 0.848 5.198 4.350 -0.002 0.000 0.283 145 T C -0.439 174.165 174.700 -0.160 0.000 1.005 145 T CA -0.528 61.508 62.100 -0.108 0.000 1.041 145 T CB 1.751 70.554 68.868 -0.108 0.000 1.042 145 T HN 1.225 nan 8.240 nan 0.000 0.505 146 V N -2.403 117.359 119.914 -0.254 0.000 3.120 146 V HA 0.718 4.837 4.120 -0.002 0.000 0.303 146 V C -3.336 172.378 176.094 -0.633 0.000 1.238 146 V CA -2.974 59.026 62.300 -0.500 0.000 1.008 146 V CB 1.385 32.998 31.823 -0.351 0.000 1.064 146 V HN 0.723 nan 8.190 nan 0.000 0.434 147 P HA 0.295 nan 4.420 nan 0.000 0.269 147 P C 0.766 177.645 177.300 -0.702 0.000 1.215 147 P CA 0.657 63.193 63.100 -0.940 0.000 0.780 147 P CB 0.931 31.700 31.700 -1.551 0.000 0.898 148 A N 2.518 125.082 122.820 -0.426 0.000 2.070 148 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 148 A C 1.431 178.968 177.584 -0.078 0.000 1.159 148 A CA 1.512 53.436 52.037 -0.189 0.000 0.656 148 A CB -1.531 17.422 19.000 -0.077 0.000 0.800 148 A HN 0.752 nan 8.150 nan 0.000 0.453 149 Y N -3.620 116.703 120.300 0.039 0.000 2.490 149 Y HA 0.465 5.014 4.550 -0.001 0.000 0.281 149 Y C 0.442 176.486 175.900 0.241 0.000 1.174 149 Y CA -1.740 56.425 58.100 0.109 0.000 1.295 149 Y CB -1.155 37.357 38.460 0.086 0.000 1.062 149 Y HN 0.151 nan 8.280 nan 0.000 0.522 150 F N 3.781 123.642 119.950 -0.149 0.000 2.572 150 F HA 0.010 4.536 4.527 -0.003 0.000 0.370 150 F C 0.842 176.655 175.800 0.021 0.000 1.103 150 F CA -0.742 57.238 58.000 -0.034 0.000 1.286 150 F CB 0.485 39.415 39.000 -0.115 0.000 1.105 150 F HN 0.272 nan 8.300 nan 0.000 0.583 151 N N 1.080 119.839 118.700 0.099 0.000 2.476 151 N HA 0.083 4.822 4.740 -0.002 0.000 0.287 151 N C 0.242 175.766 175.510 0.023 0.000 1.262 151 N CA -0.510 52.572 53.050 0.053 0.000 0.980 151 N CB 0.258 38.757 38.487 0.020 0.000 1.163 151 N HN 0.365 nan 8.380 nan 0.000 0.592 152 D N -0.834 119.575 120.400 0.015 0.000 2.117 152 D HA -0.167 4.472 4.640 -0.002 0.000 0.197 152 D C 1.582 177.874 176.300 -0.014 0.000 0.987 152 D CA 1.290 55.294 54.000 0.008 0.000 0.829 152 D CB -0.513 40.291 40.800 0.006 0.000 0.961 152 D HN 0.548 nan 8.370 nan 0.000 0.460 153 S N 0.014 115.694 115.700 -0.034 0.000 2.368 153 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 153 S C 1.869 176.418 174.600 -0.084 0.000 1.030 153 S CA 1.218 59.388 58.200 -0.051 0.000 0.999 153 S CB -0.028 63.141 63.200 -0.051 0.000 0.844 153 S HN 0.239 nan 8.310 nan 0.000 0.459 154 Q N 0.056 119.759 119.800 -0.160 0.000 2.079 154 Q HA -0.028 4.311 4.340 -0.002 0.000 0.200 154 Q C 2.516 178.477 176.000 -0.065 0.000 0.974 154 Q CA 1.271 56.892 55.803 -0.302 0.000 0.840 154 Q CB -0.137 28.070 28.738 -0.886 0.000 0.898 154 Q HN 0.491 nan 8.270 nan 0.000 0.430 155 R N 0.269 120.792 120.500 0.038 0.000 2.081 155 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 155 R C 2.328 178.658 176.300 0.050 0.000 1.131 155 R CA 1.466 57.630 56.100 0.107 0.000 0.960 155 R CB -0.177 30.174 30.300 0.085 0.000 0.856 155 R HN 0.147 nan 8.270 nan 0.000 0.436 156 Q N 0.826 120.634 119.800 0.014 0.000 2.096 156 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 156 Q C 1.926 177.924 176.000 -0.003 0.000 0.982 156 Q CA 2.153 57.956 55.803 0.000 0.000 0.850 156 Q CB -0.270 28.460 28.738 -0.014 0.000 0.901 156 Q HN 0.347 nan 8.270 nan 0.000 0.422 157 A N -0.896 121.918 122.820 -0.010 0.000 1.930 157 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 157 A C 2.285 179.882 177.584 0.022 0.000 1.175 157 A CA 1.860 53.893 52.037 -0.008 0.000 0.627 157 A CB -0.929 18.057 19.000 -0.022 0.000 0.815 157 A HN 0.492 nan 8.150 nan 0.000 0.443 158 T N -0.504 114.082 114.554 0.053 0.000 2.821 158 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 158 T C 1.970 176.695 174.700 0.042 0.000 1.046 158 T CA 1.650 63.795 62.100 0.076 0.000 1.139 158 T CB -0.127 68.825 68.868 0.139 0.000 0.871 158 T HN 0.628 nan 8.240 nan 0.000 0.454 159 K N 0.848 121.267 120.400 0.031 0.000 2.057 159 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 159 K C 1.720 178.325 176.600 0.008 0.000 1.050 159 K CA 1.495 57.791 56.287 0.015 0.000 0.935 159 K CB -0.050 32.456 32.500 0.010 0.000 0.715 159 K HN 0.135 nan 8.250 nan 0.000 0.439 160 D N 0.595 120.997 120.400 0.004 0.000 2.178 160 D HA -0.142 4.498 4.640 -0.002 0.000 0.201 160 D C 1.770 178.073 176.300 0.006 0.000 0.980 160 D CA 1.263 55.261 54.000 -0.003 0.000 0.842 160 D CB -0.180 40.609 40.800 -0.018 0.000 0.948 160 D HN 0.378 nan 8.370 nan 0.000 0.472 161 A N 0.864 123.692 122.820 0.014 0.000 1.933 161 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 161 A C 2.381 179.973 177.584 0.013 0.000 1.175 161 A CA 2.084 54.132 52.037 0.018 0.000 0.628 161 A CB -1.011 18.003 19.000 0.024 0.000 0.814 161 A HN 0.312 nan 8.150 nan 0.000 0.444 162 G N -1.191 107.616 108.800 0.011 0.000 2.404 162 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.215 162 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.215 162 G C 1.576 176.479 174.900 0.006 0.000 1.174 162 G CA 1.574 46.678 45.100 0.007 0.000 0.780 162 G HN 0.418 nan 8.290 nan 0.000 0.537 163 T N 1.582 116.139 114.554 0.005 0.000 2.720 163 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 163 T C 2.365 177.069 174.700 0.008 0.000 1.037 163 T CA 1.126 63.229 62.100 0.004 0.000 1.144 163 T CB -0.192 68.677 68.868 0.001 0.000 0.864 163 T HN 0.251 nan 8.240 nan 0.000 0.444 164 I N 1.302 121.878 120.570 0.011 0.000 2.361 164 I HA -0.132 4.037 4.170 -0.002 0.000 0.251 164 I C 2.722 178.849 176.117 0.017 0.000 1.133 164 I CA 0.933 62.244 61.300 0.018 0.000 1.413 164 I CB -0.408 37.609 38.000 0.028 0.000 1.073 164 I HN 0.181 nan 8.210 nan 0.000 0.424 165 A N 0.403 123.229 122.820 0.011 0.000 2.209 165 A HA 0.195 4.514 4.320 -0.002 0.000 0.212 165 A C 1.857 179.445 177.584 0.006 0.000 1.158 165 A CA 0.959 53.000 52.037 0.006 0.000 0.742 165 A CB -0.688 18.313 19.000 0.002 0.000 0.790 165 A HN 0.604 nan 8.150 nan 0.000 0.472 166 G N -1.746 107.058 108.800 0.008 0.000 2.131 166 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.223 166 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.223 166 G C -0.065 174.838 174.900 0.005 0.000 0.990 166 G CA 0.209 45.313 45.100 0.007 0.000 0.671 166 G HN 0.431 nan 8.290 nan 0.000 0.521 167 L N 0.088 121.313 121.223 0.004 0.000 2.334 167 L HA 0.539 4.878 4.340 -0.002 0.000 0.275 167 L C 0.330 177.201 176.870 0.001 0.000 1.036 167 L CA -1.167 53.675 54.840 0.003 0.000 0.807 167 L CB 1.633 43.693 42.059 0.002 0.000 1.231 167 L HN 0.156 nan 8.230 nan 0.000 0.438 168 N N 1.546 120.246 118.700 0.000 0.000 2.500 168 N HA 0.211 4.950 4.740 -0.002 0.000 0.236 168 N C -0.941 174.567 175.510 -0.003 0.000 1.022 168 N CA -0.442 52.607 53.050 -0.001 0.000 0.935 168 N CB 1.013 39.498 38.487 -0.002 0.000 1.147 168 N HN 0.280 nan 8.380 nan 0.000 0.512 169 V N 5.880 125.792 119.914 -0.003 0.000 2.409 169 V HA -0.009 4.110 4.120 -0.002 0.000 0.270 169 V C 1.785 177.874 176.094 -0.008 0.000 1.019 169 V CA 0.018 62.315 62.300 -0.006 0.000 1.066 169 V CB -0.060 31.761 31.823 -0.003 0.000 1.021 169 V HN 0.734 nan 8.190 nan 0.000 0.476 170 L N 3.798 125.014 121.223 -0.012 0.000 2.093 170 L HA 0.061 4.400 4.340 -0.002 0.000 0.208 170 L C 1.259 178.119 176.870 -0.016 0.000 1.085 170 L CA 1.273 56.105 54.840 -0.014 0.000 0.755 170 L CB -0.146 41.903 42.059 -0.018 0.000 0.904 170 L HN 0.676 nan 8.230 nan 0.000 0.435 171 R N -0.819 119.669 120.500 -0.019 0.000 2.739 171 R HA 0.307 4.646 4.340 -0.002 0.000 0.266 171 R C -1.879 174.405 176.300 -0.027 0.000 1.044 171 R CA -0.642 55.445 56.100 -0.022 0.000 0.885 171 R CB 1.322 31.605 30.300 -0.029 0.000 1.260 171 R HN -0.205 nan 8.270 nan 0.000 0.477 172 I N 6.062 126.617 120.570 -0.024 0.000 2.312 172 I HA 0.367 4.536 4.170 -0.002 0.000 0.290 172 I C 0.357 176.444 176.117 -0.050 0.000 1.008 172 I CA -0.477 60.806 61.300 -0.028 0.000 1.226 172 I CB 0.840 38.837 38.000 -0.005 0.000 1.371 172 I HN 0.538 nan 8.210 nan 0.000 0.468 173 I N 3.920 124.445 120.570 -0.077 0.000 2.846 173 I HA 0.586 4.755 4.170 -0.002 0.000 0.307 173 I C -0.171 175.862 176.117 -0.140 0.000 1.053 173 I CA -0.956 60.278 61.300 -0.109 0.000 1.050 173 I CB 1.907 39.830 38.000 -0.129 0.000 1.239 173 I HN 0.262 nan 8.210 nan 0.000 0.439 174 N N 2.910 121.511 118.700 -0.164 0.000 2.513 174 N HA 0.120 4.859 4.740 -0.002 0.000 0.268 174 N C 0.860 176.256 175.510 -0.191 0.000 1.180 174 N CA -0.081 52.856 53.050 -0.189 0.000 0.948 174 N CB 1.518 39.904 38.487 -0.169 0.000 1.083 174 N HN 0.700 nan 8.380 nan 0.000 0.455 175 S N 2.737 118.319 115.700 -0.197 0.000 2.365 175 S HA -0.115 4.354 4.470 -0.002 0.000 0.225 175 S C -0.644 173.889 174.600 -0.113 0.000 1.039 175 S CA 1.246 59.355 58.200 -0.151 0.000 1.033 175 S CB -0.695 62.407 63.200 -0.162 0.000 0.887 175 S HN 0.646 nan 8.310 nan 0.000 0.447 176 P HA -0.082 nan 4.420 nan 0.000 0.215 176 P C 1.171 178.420 177.300 -0.085 0.000 1.153 176 P CA 1.373 64.436 63.100 -0.060 0.000 0.853 176 P CB -0.379 31.296 31.700 -0.042 0.000 0.788 177 T N 0.116 114.543 114.554 -0.212 0.000 2.821 177 T HA -0.025 4.324 4.350 -0.002 0.000 0.267 177 T C 2.103 176.605 174.700 -0.330 0.000 1.046 177 T CA 1.518 63.331 62.100 -0.479 0.000 1.139 177 T CB -0.713 67.706 68.868 -0.748 0.000 0.871 177 T HN 0.096 nan 8.240 nan 0.000 0.454 178 A N 1.526 124.228 122.820 -0.197 0.000 1.902 178 A HA 0.153 4.472 4.320 -0.002 0.000 0.217 178 A C 2.649 180.218 177.584 -0.026 0.000 1.181 178 A CA 1.794 53.769 52.037 -0.104 0.000 0.623 178 A CB -1.108 17.845 19.000 -0.078 0.000 0.818 178 A HN 0.497 nan 8.150 nan 0.000 0.443 179 A N -0.136 122.682 122.820 -0.004 0.000 1.902 179 A HA 0.146 4.465 4.320 -0.002 0.000 0.217 179 A C 2.508 180.183 177.584 0.151 0.000 1.181 179 A CA 2.160 54.237 52.037 0.068 0.000 0.623 179 A CB -1.020 18.031 19.000 0.084 0.000 0.818 179 A HN 1.062 nan 8.150 nan 0.000 0.443 180 A N -0.105 122.802 122.820 0.145 0.000 1.902 180 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 180 A C 2.099 179.827 177.584 0.240 0.000 1.181 180 A CA 1.490 53.674 52.037 0.245 0.000 0.623 180 A CB -0.606 18.628 19.000 0.390 0.000 0.818 180 A HN 0.497 nan 8.150 nan 0.000 0.443 181 I N -0.211 120.458 120.570 0.166 0.000 2.361 181 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 181 I C 2.889 179.067 176.117 0.102 0.000 1.133 181 I CA 0.902 62.288 61.300 0.145 0.000 1.413 181 I CB -0.275 37.761 38.000 0.061 0.000 1.073 181 I HN 0.373 nan 8.210 nan 0.000 0.424 182 A N 0.048 122.891 122.820 0.039 0.000 1.933 182 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 182 A C 1.840 179.231 177.584 -0.322 0.000 1.175 182 A CA 1.488 53.444 52.037 -0.135 0.000 0.628 182 A CB -0.762 18.008 19.000 -0.383 0.000 0.814 182 A HN 0.461 nan 8.150 nan 0.000 0.444 183 Y N -0.569 119.698 120.300 -0.054 0.000 2.461 183 Y HA 0.338 4.887 4.550 -0.001 0.000 0.277 183 Y C 1.781 177.688 175.900 0.013 0.000 1.182 183 Y CA 0.099 58.173 58.100 -0.044 0.000 1.276 183 Y CB -0.164 38.271 38.460 -0.041 0.000 1.087 183 Y HN 0.442 nan 8.280 nan 0.000 0.519 184 G N 0.382 109.267 108.800 0.142 0.000 2.179 184 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 184 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 184 G C 0.860 175.825 174.900 0.108 0.000 1.010 184 G CA 0.546 45.718 45.100 0.120 0.000 0.736 184 G HN 0.475 nan 8.290 nan 0.000 0.513 185 L N 0.650 121.956 121.223 0.138 0.000 2.622 185 L HA 0.098 4.437 4.340 -0.002 0.000 0.233 185 L C 2.184 179.061 176.870 0.011 0.000 1.156 185 L CA 1.130 56.019 54.840 0.081 0.000 0.866 185 L CB -0.156 41.969 42.059 0.111 0.000 0.980 185 L HN 0.486 nan 8.230 nan 0.000 0.448 186 D N -0.578 119.861 120.400 0.066 0.000 2.339 186 D HA -0.046 4.593 4.640 -0.002 0.000 0.217 186 D C 0.441 176.713 176.300 -0.046 0.000 1.050 186 D CA -0.081 53.907 54.000 -0.020 0.000 0.856 186 D CB 0.114 41.061 40.800 0.244 0.000 0.922 186 D HN 0.191 nan 8.370 nan 0.000 0.518 187 K N 0.952 121.342 120.400 -0.016 0.000 2.350 187 K HA 0.414 4.733 4.320 -0.002 0.000 0.279 187 K C 0.172 176.742 176.600 -0.050 0.000 1.027 187 K CA -0.402 55.875 56.287 -0.018 0.000 0.969 187 K CB 1.197 33.699 32.500 0.004 0.000 0.954 187 K HN 0.050 nan 8.250 nan 0.000 0.474 188 A N 2.158 124.951 122.820 -0.046 0.000 2.477 188 A HA 0.142 4.461 4.320 -0.002 0.000 0.246 188 A C 0.353 177.909 177.584 -0.046 0.000 1.078 188 A CA -0.222 51.782 52.037 -0.056 0.000 0.770 188 A CB 0.506 19.481 19.000 -0.042 0.000 1.011 188 A HN 0.566 nan 8.150 nan 0.000 0.494 189 V N 2.403 122.282 119.914 -0.058 0.000 3.293 189 V HA 0.535 4.654 4.120 -0.002 0.000 0.381 189 V C 0.772 176.838 176.094 -0.047 0.000 1.465 189 V CA 1.400 63.672 62.300 -0.046 0.000 1.331 189 V CB -0.595 31.199 31.823 -0.049 0.000 1.160 189 V HN 2.251 nan 8.190 nan 0.000 0.565 190 G N 1.349 110.120 108.800 -0.047 0.000 2.938 190 G HA2 0.174 4.133 3.960 -0.002 0.000 0.234 190 G HA3 0.174 4.133 3.960 -0.002 0.000 0.234 190 G C 0.452 175.322 174.900 -0.051 0.000 1.707 190 G CA -0.004 45.071 45.100 -0.041 0.000 1.299 190 G HN 1.608 nan 8.290 nan 0.000 0.515 191 A N 0.732 123.516 122.820 -0.061 0.000 2.326 191 A HA 0.764 5.083 4.320 -0.002 0.000 0.303 191 A C 0.515 178.032 177.584 -0.113 0.000 1.164 191 A CA 0.817 52.813 52.037 -0.068 0.000 0.929 191 A CB 0.339 19.311 19.000 -0.048 0.000 1.363 191 A HN 1.478 nan 8.150 nan 0.000 0.498 192 E N 0.330 120.464 120.200 -0.110 0.000 2.390 192 E HA 0.401 4.750 4.350 -0.002 0.000 0.261 192 E C -0.777 175.665 176.600 -0.263 0.000 1.076 192 E CA -0.332 55.980 56.400 -0.147 0.000 0.905 192 E CB 0.554 30.201 29.700 -0.088 0.000 0.984 192 E HN 0.374 nan 8.360 nan 0.000 0.427 193 R N 2.287 122.603 120.500 -0.306 0.000 2.670 193 R HA 0.371 4.710 4.340 -0.002 0.000 0.289 193 R C -0.892 175.308 176.300 -0.166 0.000 0.965 193 R CA -1.052 54.737 56.100 -0.518 0.000 0.899 193 R CB 1.442 31.492 30.300 -0.416 0.000 1.173 193 R HN 0.617 nan 8.270 nan 0.000 0.456 194 N N 1.574 120.357 118.700 0.138 0.000 2.437 194 N HA 0.270 5.009 4.740 -0.002 0.000 0.259 194 N C -0.700 174.921 175.510 0.185 0.000 0.983 194 N CA -0.298 52.881 53.050 0.216 0.000 0.937 194 N CB 2.168 40.816 38.487 0.268 0.000 1.122 194 N HN 0.159 nan 8.380 nan 0.000 0.499 195 V N 2.934 122.909 119.914 0.102 0.000 2.459 195 V HA 0.430 4.549 4.120 -0.002 0.000 0.295 195 V C 0.114 176.250 176.094 0.069 0.000 1.029 195 V CA -0.902 61.441 62.300 0.072 0.000 0.874 195 V CB 2.171 34.039 31.823 0.076 0.000 0.985 195 V HN 0.478 nan 8.190 nan 0.000 0.438 196 L N 5.752 126.992 121.223 0.028 0.000 2.313 196 L HA 0.626 4.965 4.340 -0.002 0.000 0.283 196 L C -1.017 175.881 176.870 0.047 0.000 1.013 196 L CA -0.461 54.408 54.840 0.048 0.000 0.816 196 L CB 1.121 43.208 42.059 0.046 0.000 1.236 196 L HN 0.447 nan 8.230 nan 0.000 0.419 197 I N 5.390 126.006 120.570 0.076 0.000 2.339 197 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 197 I C -0.666 175.531 176.117 0.135 0.000 0.994 197 I CA -0.218 61.134 61.300 0.087 0.000 1.191 197 I CB 1.067 39.098 38.000 0.052 0.000 1.343 197 I HN 0.523 nan 8.210 nan 0.000 0.458 198 F N 6.300 126.268 119.950 0.031 0.000 2.308 198 F HA 0.361 4.887 4.527 -0.001 0.000 0.370 198 F C -0.134 175.750 175.800 0.140 0.000 1.100 198 F CA -0.502 57.558 58.000 0.101 0.000 1.108 198 F CB 0.529 39.607 39.000 0.129 0.000 1.293 198 F HN 0.374 nan 8.300 nan 0.000 0.478 199 D N 6.551 126.888 120.400 -0.105 0.000 2.460 199 D HA 0.217 4.856 4.640 -0.002 0.000 0.232 199 D C -1.556 174.780 176.300 0.060 0.000 1.079 199 D CA -0.305 53.692 54.000 -0.005 0.000 0.864 199 D CB 1.111 41.896 40.800 -0.025 0.000 1.048 199 D HN 0.480 nan 8.370 nan 0.000 0.523 200 L N 4.673 125.973 121.223 0.128 0.000 2.313 200 L HA 0.653 4.992 4.340 -0.002 0.000 0.273 200 L C 0.558 177.517 176.870 0.148 0.000 1.028 200 L CA -0.270 54.676 54.840 0.177 0.000 0.871 200 L CB 1.048 43.168 42.059 0.103 0.000 1.242 200 L HN 0.389 nan 8.230 nan 0.000 0.434 201 G N 2.235 111.112 108.800 0.128 0.000 2.666 201 G HA2 0.376 4.335 3.960 -0.002 0.000 0.207 201 G HA3 0.376 4.335 3.960 -0.002 0.000 0.207 201 G C 0.694 175.660 174.900 0.110 0.000 1.481 201 G CA 0.037 45.208 45.100 0.119 0.000 1.071 201 G HN 0.654 nan 8.290 nan 0.000 0.572 202 G N -1.547 107.335 108.800 0.136 0.000 2.662 202 G HA2 0.356 4.315 3.960 -0.002 0.000 0.212 202 G HA3 0.356 4.315 3.960 -0.002 0.000 0.212 202 G C 1.068 176.010 174.900 0.070 0.000 1.141 202 G CA 1.295 46.471 45.100 0.127 0.000 0.797 202 G HN 1.044 nan 8.290 nan 0.000 0.531 203 G N -0.634 108.216 108.800 0.082 0.000 2.797 203 G HA2 0.362 4.321 3.960 -0.002 0.000 0.209 203 G HA3 0.362 4.321 3.960 -0.002 0.000 0.209 203 G C 0.418 175.344 174.900 0.043 0.000 1.080 203 G CA 0.920 46.062 45.100 0.071 0.000 0.897 203 G HN 0.653 nan 8.290 nan 0.000 0.641 204 T N -2.136 112.456 114.554 0.064 0.000 2.906 204 T HA 0.691 5.040 4.350 -0.002 0.000 0.295 204 T C -1.723 173.066 174.700 0.148 0.000 1.075 204 T CA -0.932 61.212 62.100 0.073 0.000 1.005 204 T CB 2.737 71.650 68.868 0.075 0.000 1.136 204 T HN 0.161 nan 8.240 nan 0.000 0.498 205 F N 1.618 121.537 119.950 -0.052 0.000 2.507 205 F HA 0.631 5.158 4.527 -0.001 0.000 0.328 205 F C -1.614 174.134 175.800 -0.088 0.000 1.136 205 F CA -1.450 56.489 58.000 -0.102 0.000 0.930 205 F CB 1.371 40.307 39.000 -0.107 0.000 1.166 205 F HN 0.606 nan 8.300 nan 0.000 0.436 206 D N 5.455 125.582 120.400 -0.454 0.000 2.649 206 D HA 0.466 5.105 4.640 -0.002 0.000 0.249 206 D C -1.145 174.816 176.300 -0.565 0.000 1.112 206 D CA -0.167 53.581 54.000 -0.420 0.000 0.850 206 D CB 2.916 43.655 40.800 -0.102 0.000 1.399 206 D HN 0.247 nan 8.370 nan 0.000 0.503 207 V N 1.797 121.408 119.914 -0.504 0.000 2.409 207 V HA 0.443 4.562 4.120 -0.002 0.000 0.291 207 V C -0.198 175.828 176.094 -0.113 0.000 1.020 207 V CA -0.387 61.727 62.300 -0.309 0.000 0.848 207 V CB 1.712 33.356 31.823 -0.297 0.000 0.990 207 V HN 0.472 nan 8.190 nan 0.000 0.430 208 S N 5.632 121.311 115.700 -0.035 0.000 2.500 208 S HA 0.705 5.174 4.470 -0.002 0.000 0.301 208 S C -0.575 174.057 174.600 0.052 0.000 1.092 208 S CA -0.480 57.727 58.200 0.011 0.000 1.030 208 S CB 1.732 64.937 63.200 0.008 0.000 1.031 208 S HN 0.534 nan 8.310 nan 0.000 0.483 209 I N 3.511 124.121 120.570 0.066 0.000 2.378 209 I HA 0.437 4.606 4.170 -0.002 0.000 0.291 209 I C -0.986 175.186 176.117 0.092 0.000 0.992 209 I CA -0.543 60.809 61.300 0.088 0.000 1.154 209 I CB 1.151 39.209 38.000 0.097 0.000 1.315 209 I HN 0.333 nan 8.210 nan 0.000 0.448 210 L N 5.387 126.674 121.223 0.108 0.000 2.354 210 L HA 0.619 4.958 4.340 -0.002 0.000 0.269 210 L C -0.387 176.539 176.870 0.094 0.000 1.005 210 L CA -0.616 54.303 54.840 0.132 0.000 0.819 210 L CB 2.244 44.436 42.059 0.223 0.000 1.311 210 L HN 0.432 nan 8.230 nan 0.000 0.423 211 T N 3.088 117.682 114.554 0.066 0.000 2.792 211 T HA 0.650 4.999 4.350 -0.002 0.000 0.280 211 T C -0.373 174.284 174.700 -0.072 0.000 0.990 211 T CA -0.248 61.856 62.100 0.007 0.000 0.960 211 T CB 1.128 70.008 68.868 0.019 0.000 0.939 211 T HN 0.273 nan 8.240 nan 0.000 0.439 212 I N 2.819 123.284 120.570 -0.175 0.000 2.436 212 I HA 0.528 4.697 4.170 -0.002 0.000 0.289 212 I C -0.059 175.905 176.117 -0.255 0.000 1.010 212 I CA -0.642 60.449 61.300 -0.348 0.000 1.098 212 I CB 1.921 39.579 38.000 -0.571 0.000 1.266 212 I HN 0.533 nan 8.210 nan 0.000 0.434 213 E N 6.067 126.134 120.200 -0.221 0.000 2.291 213 E HA 0.183 4.532 4.350 -0.002 0.000 0.276 213 E C -1.279 175.246 176.600 -0.126 0.000 0.896 213 E CA -0.440 55.871 56.400 -0.149 0.000 0.774 213 E CB 1.199 30.841 29.700 -0.096 0.000 1.227 213 E HN 0.658 nan 8.360 nan 0.000 0.413 214 D N 3.259 123.594 120.400 -0.109 0.000 2.800 214 D HA -0.191 4.448 4.640 -0.002 0.000 0.232 214 D C 0.660 176.913 176.300 -0.078 0.000 1.137 214 D CA 1.483 55.438 54.000 -0.075 0.000 0.718 214 D CB -1.297 39.474 40.800 -0.048 0.000 1.084 214 D HN 1.006 nan 8.370 nan 0.000 0.432 215 G N -0.455 108.268 108.800 -0.130 0.000 2.155 215 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.257 215 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.257 215 G C 0.361 175.213 174.900 -0.079 0.000 0.983 215 G CA 0.548 45.582 45.100 -0.110 0.000 0.676 215 G HN 0.569 nan 8.290 nan 0.000 0.528 216 I N 0.226 120.717 120.570 -0.132 0.000 2.404 216 I HA 0.562 4.731 4.170 -0.002 0.000 0.293 216 I C -0.077 175.981 176.117 -0.098 0.000 0.992 216 I CA -1.085 60.211 61.300 -0.007 0.000 1.149 216 I CB 1.123 39.128 38.000 0.008 0.000 1.315 216 I HN -0.092 nan 8.210 nan 0.000 0.446 217 F N 3.844 123.792 119.950 -0.003 0.000 2.397 217 F HA 0.427 4.953 4.527 -0.001 0.000 0.331 217 F C 0.473 176.276 175.800 0.004 0.000 1.090 217 F CA -0.658 57.342 58.000 -0.000 0.000 1.065 217 F CB 1.052 40.052 39.000 -0.000 0.000 1.184 217 F HN 0.395 nan 8.300 nan 0.000 0.499 218 E N 2.017 122.323 120.200 0.177 0.000 2.279 218 E HA 0.361 4.710 4.350 -0.002 0.000 0.252 218 E C -1.626 175.040 176.600 0.110 0.000 0.894 218 E CA -0.515 55.951 56.400 0.110 0.000 0.785 218 E CB 1.576 31.312 29.700 0.061 0.000 1.237 218 E HN 0.434 nan 8.360 nan 0.000 0.418 219 V N 5.914 125.887 119.914 0.098 0.000 2.390 219 V HA -0.027 4.092 4.120 -0.002 0.000 0.260 219 V C 1.305 177.440 176.094 0.069 0.000 1.043 219 V CA 0.292 62.641 62.300 0.081 0.000 1.047 219 V CB 0.566 32.426 31.823 0.062 0.000 1.066 219 V HN 0.662 nan 8.190 nan 0.000 0.481 220 K N 3.316 123.758 120.400 0.070 0.000 2.062 220 K HA 0.004 4.323 4.320 -0.002 0.000 0.205 220 K C 0.814 177.448 176.600 0.057 0.000 1.051 220 K CA 1.128 57.452 56.287 0.062 0.000 0.941 220 K CB 0.151 32.692 32.500 0.068 0.000 0.719 220 K HN 0.896 nan 8.250 nan 0.000 0.440 221 S N -2.152 113.582 115.700 0.058 0.000 2.587 221 S HA 0.529 4.998 4.470 -0.002 0.000 0.269 221 S C -1.000 173.626 174.600 0.043 0.000 1.154 221 S CA -0.725 57.505 58.200 0.049 0.000 0.824 221 S CB 1.611 64.840 63.200 0.048 0.000 1.118 221 S HN 0.130 nan 8.310 nan 0.000 0.462 222 T N -1.558 113.016 114.554 0.034 0.000 2.912 222 T HA 0.929 5.278 4.350 -0.002 0.000 0.299 222 T C -0.354 174.337 174.700 -0.016 0.000 1.052 222 T CA -0.316 61.796 62.100 0.021 0.000 0.996 222 T CB 1.209 70.121 68.868 0.073 0.000 1.070 222 T HN 1.931 nan 8.240 nan 0.000 0.465 223 A N 0.860 123.636 122.820 -0.072 0.000 2.567 223 A HA 1.106 5.425 4.320 -0.002 0.000 0.289 223 A C 0.213 177.660 177.584 -0.230 0.000 1.177 223 A CA -0.295 51.676 52.037 -0.111 0.000 0.694 223 A CB 1.160 20.112 19.000 -0.079 0.000 1.292 223 A HN 2.351 nan 8.150 nan 0.000 0.425 224 G N -0.822 107.846 108.800 -0.219 0.000 2.302 224 G HA2 0.464 4.423 3.960 -0.002 0.000 0.264 224 G HA3 0.464 4.423 3.960 -0.002 0.000 0.264 224 G C -2.231 172.639 174.900 -0.051 0.000 1.335 224 G CA 0.250 45.161 45.100 -0.314 0.000 0.982 224 G HN 1.353 nan 8.290 nan 0.000 0.473 225 D N -0.613 119.807 120.400 0.033 0.000 2.613 225 D HA 0.483 5.122 4.640 -0.002 0.000 0.230 225 D C 1.446 177.771 176.300 0.042 0.000 1.365 225 D CA 0.510 54.563 54.000 0.089 0.000 0.976 225 D CB 1.211 42.129 40.800 0.195 0.000 1.415 225 D HN 0.752 nan 8.370 nan 0.000 0.589 226 T N 0.069 114.592 114.554 -0.052 0.000 3.051 226 T HA -0.083 4.266 4.350 -0.002 0.000 0.269 226 T C 0.755 175.215 174.700 -0.399 0.000 1.127 226 T CA 0.952 62.938 62.100 -0.191 0.000 1.107 226 T CB -0.172 68.541 68.868 -0.257 0.000 0.898 226 T HN 0.442 nan 8.240 nan 0.000 0.517 227 H N -0.057 119.040 119.070 0.045 0.000 2.534 227 H HA 0.552 5.107 4.556 -0.002 0.000 0.250 227 H C -0.990 174.343 175.328 0.008 0.000 1.256 227 H CA -0.663 55.400 56.048 0.026 0.000 1.000 227 H CB 0.460 30.220 29.762 -0.003 0.000 1.801 227 H HN 0.233 nan 8.280 nan 0.000 0.569 228 L N 0.510 121.769 121.223 0.061 0.000 2.476 228 L HA 0.681 5.020 4.340 -0.002 0.000 0.269 228 L C -0.495 176.341 176.870 -0.055 0.000 0.965 228 L CA -0.178 54.665 54.840 0.005 0.000 0.845 228 L CB 1.772 43.866 42.059 0.060 0.000 1.259 228 L HN 0.326 nan 8.230 nan 0.000 0.403 229 G N 1.817 110.478 108.800 -0.231 0.000 2.548 229 G HA2 0.426 4.385 3.960 -0.002 0.000 0.301 229 G HA3 0.426 4.385 3.960 -0.002 0.000 0.301 229 G C 0.320 174.843 174.900 -0.629 0.000 1.349 229 G CA -0.109 44.833 45.100 -0.262 0.000 0.792 229 G HN 0.833 nan 8.290 nan 0.000 0.481 230 G N -0.546 108.055 108.800 -0.330 0.000 2.507 230 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.221 230 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.221 230 G C 1.201 176.009 174.900 -0.152 0.000 1.119 230 G CA 1.633 46.621 45.100 -0.187 0.000 0.751 230 G HN 0.662 nan 8.290 nan 0.000 0.574 231 E N 0.310 120.447 120.200 -0.104 0.000 2.204 231 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 231 E C 1.806 178.372 176.600 -0.057 0.000 0.990 231 E CA 0.920 57.308 56.400 -0.019 0.000 0.821 231 E CB 0.024 29.737 29.700 0.023 0.000 0.750 231 E HN 0.467 nan 8.360 nan 0.000 0.477 232 D N -0.166 120.103 120.400 -0.219 0.000 2.234 232 D HA -0.089 4.550 4.640 -0.002 0.000 0.205 232 D C 1.539 177.838 176.300 -0.001 0.000 0.962 232 D CA 0.648 54.561 54.000 -0.146 0.000 0.855 232 D CB 0.019 40.695 40.800 -0.206 0.000 0.951 232 D HN 0.174 nan 8.370 nan 0.000 0.500 233 F N 2.063 122.078 119.950 0.108 0.000 2.206 233 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 233 F C 2.120 178.029 175.800 0.180 0.000 1.090 233 F CA 0.363 58.435 58.000 0.120 0.000 1.323 233 F CB -0.821 38.356 39.000 0.295 0.000 1.028 233 F HN -0.144 nan 8.300 nan 0.000 0.492 234 D N 0.198 120.798 120.400 0.333 0.000 2.117 234 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 234 D C 1.776 178.195 176.300 0.198 0.000 0.987 234 D CA 1.219 55.380 54.000 0.267 0.000 0.829 234 D CB -0.761 40.152 40.800 0.188 0.000 0.961 234 D HN 0.421 nan 8.370 nan 0.000 0.460 235 N N 0.594 119.374 118.700 0.134 0.000 2.120 235 N HA -0.111 4.628 4.740 -0.002 0.000 0.188 235 N C 1.817 177.382 175.510 0.091 0.000 1.024 235 N CA 0.489 53.594 53.050 0.092 0.000 0.852 235 N CB 0.114 38.628 38.487 0.045 0.000 1.003 235 N HN 0.012 nan 8.380 nan 0.000 0.424 236 R N 0.937 121.489 120.500 0.086 0.000 2.120 236 R HA -0.020 4.319 4.340 -0.002 0.000 0.234 236 R C 2.003 178.337 176.300 0.056 0.000 1.123 236 R CA 1.051 57.171 56.100 0.034 0.000 0.975 236 R CB -0.502 29.779 30.300 -0.032 0.000 0.866 236 R HN 0.439 nan 8.270 nan 0.000 0.446 237 M N -0.306 119.378 119.600 0.141 0.000 2.236 237 M HA -0.084 4.395 4.480 -0.002 0.000 0.266 237 M C 2.261 178.720 176.300 0.264 0.000 1.070 237 M CA 1.016 56.432 55.300 0.193 0.000 1.137 237 M CB -0.173 32.642 32.600 0.359 0.000 1.378 237 M HN -0.161 nan 8.290 nan 0.000 0.426 238 V N 1.250 121.312 119.914 0.245 0.000 2.343 238 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 238 V C 1.674 177.869 176.094 0.167 0.000 1.051 238 V CA 2.076 64.516 62.300 0.235 0.000 1.036 238 V CB -0.999 30.912 31.823 0.147 0.000 0.654 238 V HN 0.543 nan 8.190 nan 0.000 0.451 239 N N -0.774 117.990 118.700 0.107 0.000 2.188 239 N HA -0.220 4.519 4.740 -0.002 0.000 0.184 239 N C 1.903 177.452 175.510 0.065 0.000 1.018 239 N CA 1.218 54.307 53.050 0.065 0.000 0.858 239 N CB -0.227 38.283 38.487 0.039 0.000 0.989 239 N HN 0.610 nan 8.380 nan 0.000 0.426 240 H N 0.248 119.275 119.070 -0.071 0.000 2.321 240 H HA -0.070 4.485 4.556 -0.002 0.000 0.300 240 H C 1.324 176.561 175.328 -0.152 0.000 1.087 240 H CA 1.672 57.607 56.048 -0.188 0.000 1.319 240 H CB -0.148 29.385 29.762 -0.382 0.000 1.379 240 H HN 0.138 nan 8.280 nan 0.000 0.501 241 F N -0.305 119.716 119.950 0.118 0.000 2.456 241 F HA 0.059 4.585 4.527 -0.002 0.000 0.298 241 F C 2.326 178.140 175.800 0.023 0.000 1.104 241 F CA 0.431 58.511 58.000 0.134 0.000 1.435 241 F CB -0.312 38.892 39.000 0.339 0.000 1.078 241 F HN 0.201 nan 8.300 nan 0.000 0.546 242 I N -0.338 120.309 120.570 0.129 0.000 2.252 242 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 242 I C 2.590 178.728 176.117 0.035 0.000 1.102 242 I CA 1.196 62.502 61.300 0.011 0.000 1.385 242 I CB -0.635 37.352 38.000 -0.020 0.000 1.064 242 I HN 0.089 nan 8.210 nan 0.000 0.414 243 A N 0.398 123.229 122.820 0.019 0.000 1.898 243 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 243 A C 2.293 179.890 177.584 0.022 0.000 1.181 243 A CA 1.875 53.914 52.037 0.002 0.000 0.620 243 A CB -0.596 18.384 19.000 -0.033 0.000 0.819 243 A HN 0.508 nan 8.150 nan 0.000 0.442 244 E N -1.343 118.878 120.200 0.036 0.000 2.051 244 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 244 E C 1.768 178.483 176.600 0.193 0.000 0.991 244 E CA 1.380 57.851 56.400 0.119 0.000 0.799 244 E CB -0.311 29.543 29.700 0.257 0.000 0.748 244 E HN 0.542 nan 8.360 nan 0.000 0.449 245 F N 1.679 121.654 119.950 0.042 0.000 2.171 245 F HA -0.087 4.439 4.527 -0.001 0.000 0.300 245 F C 2.245 178.051 175.800 0.010 0.000 1.090 245 F CA 1.715 59.697 58.000 -0.030 0.000 1.293 245 F CB -0.061 38.692 39.000 -0.411 0.000 1.013 245 F HN -0.085 nan 8.300 nan 0.000 0.486 246 K N 0.104 120.629 120.400 0.209 0.000 2.057 246 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 246 K C 2.306 178.924 176.600 0.031 0.000 1.050 246 K CA 1.202 57.563 56.287 0.124 0.000 0.935 246 K CB -0.089 32.452 32.500 0.068 0.000 0.715 246 K HN 0.208 nan 8.250 nan 0.000 0.439 247 R N 0.255 120.754 120.500 -0.001 0.000 2.066 247 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 247 R C 2.133 178.374 176.300 -0.099 0.000 1.131 247 R CA 1.214 57.293 56.100 -0.035 0.000 0.955 247 R CB -0.048 30.235 30.300 -0.029 0.000 0.851 247 R HN 0.063 nan 8.270 nan 0.000 0.432 248 K N -0.258 120.020 120.400 -0.203 0.000 2.167 248 K HA -0.032 4.287 4.320 -0.002 0.000 0.203 248 K C 1.468 177.756 176.600 -0.520 0.000 1.052 248 K CA 1.244 57.293 56.287 -0.397 0.000 0.956 248 K CB -0.024 32.127 32.500 -0.581 0.000 0.735 248 K HN 0.398 nan 8.250 nan 0.000 0.451 249 H N 0.493 119.447 119.070 -0.193 0.000 2.755 249 H HA 0.227 4.782 4.556 -0.002 0.000 0.273 249 H C -0.098 175.206 175.328 -0.039 0.000 1.055 249 H CA -0.162 55.778 56.048 -0.179 0.000 1.191 249 H CB 0.722 30.226 29.762 -0.429 0.000 1.536 249 H HN -0.015 nan 8.280 nan 0.000 0.529 250 K N 1.023 121.463 120.400 0.066 0.000 3.069 250 K HA -0.186 4.133 4.320 -0.002 0.000 0.267 250 K C -0.356 176.314 176.600 0.117 0.000 1.082 250 K CA 0.664 56.995 56.287 0.074 0.000 0.782 250 K CB -1.495 31.041 32.500 0.061 0.000 1.230 250 K HN 0.473 nan 8.250 nan 0.000 0.488 251 K N 0.566 121.069 120.400 0.171 0.000 2.468 251 K HA 0.255 4.574 4.320 -0.002 0.000 0.252 251 K C -1.075 175.573 176.600 0.079 0.000 0.932 251 K CA -0.851 55.541 56.287 0.175 0.000 0.794 251 K CB 1.895 34.592 32.500 0.328 0.000 1.241 251 K HN -0.051 nan 8.250 nan 0.000 0.428 252 D N 3.165 123.517 120.400 -0.080 0.000 2.392 252 D HA 0.167 4.806 4.640 -0.002 0.000 0.228 252 D C 0.741 176.765 176.300 -0.460 0.000 1.074 252 D CA -0.654 53.238 54.000 -0.180 0.000 0.838 252 D CB 0.744 41.491 40.800 -0.089 0.000 1.067 252 D HN 0.585 nan 8.370 nan 0.000 0.511 253 I N 0.745 120.944 120.570 -0.619 0.000 3.684 253 I HA 0.069 4.238 4.170 -0.002 0.000 0.304 253 I C 1.064 176.969 176.117 -0.353 0.000 1.278 253 I CA -0.190 60.629 61.300 -0.802 0.000 1.272 253 I CB 0.083 37.567 38.000 -0.860 0.000 1.029 253 I HN 0.085 nan 8.210 nan 0.000 0.458 254 S N 1.909 117.472 115.700 -0.228 0.000 2.380 254 S HA -0.166 4.303 4.470 -0.002 0.000 0.229 254 S C 1.687 176.251 174.600 -0.061 0.000 1.043 254 S CA 1.801 59.934 58.200 -0.112 0.000 1.038 254 S CB -0.263 62.892 63.200 -0.074 0.000 0.872 254 S HN 0.601 nan 8.310 nan 0.000 0.456 255 E N 1.073 121.247 120.200 -0.045 0.000 2.502 255 E HA 0.092 4.441 4.350 -0.002 0.000 0.194 255 E C 0.367 176.991 176.600 0.038 0.000 1.062 255 E CA -0.036 56.367 56.400 0.007 0.000 0.867 255 E CB -0.334 29.379 29.700 0.022 0.000 0.888 255 E HN 0.304 nan 8.360 nan 0.000 0.510 256 N N 2.019 120.747 118.700 0.045 0.000 2.602 256 N HA 0.017 4.756 4.740 -0.002 0.000 0.238 256 N C 0.671 176.210 175.510 0.048 0.000 1.084 256 N CA 0.029 53.136 53.050 0.093 0.000 0.952 256 N CB 0.400 39.016 38.487 0.216 0.000 1.244 256 N HN -0.051 nan 8.380 nan 0.000 0.512 257 K N 1.691 122.120 120.400 0.048 0.000 2.144 257 K HA -0.240 4.079 4.320 -0.002 0.000 0.209 257 K C 1.736 178.363 176.600 0.045 0.000 1.047 257 K CA 1.431 57.746 56.287 0.047 0.000 0.927 257 K CB 0.167 32.704 32.500 0.061 0.000 0.716 257 K HN 0.447 nan 8.250 nan 0.000 0.454 258 R N 0.559 121.087 120.500 0.046 0.000 2.073 258 R HA -0.064 4.275 4.340 -0.002 0.000 0.229 258 R C 2.255 178.571 176.300 0.027 0.000 1.120 258 R CA 1.207 57.331 56.100 0.040 0.000 0.967 258 R CB -0.168 30.155 30.300 0.039 0.000 0.862 258 R HN 0.191 nan 8.270 nan 0.000 0.436 259 A N 0.338 123.174 122.820 0.027 0.000 1.902 259 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 259 A C 2.226 179.787 177.584 -0.038 0.000 1.181 259 A CA 1.588 53.623 52.037 -0.004 0.000 0.623 259 A CB -0.555 18.452 19.000 0.012 0.000 0.818 259 A HN 0.225 nan 8.150 nan 0.000 0.443 260 V N -0.177 119.718 119.914 -0.031 0.000 2.343 260 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 260 V C 2.671 178.770 176.094 0.008 0.000 1.051 260 V CA 2.328 64.613 62.300 -0.024 0.000 1.036 260 V CB -0.758 31.057 31.823 -0.013 0.000 0.654 260 V HN 0.594 nan 8.190 nan 0.000 0.451 261 R N 0.437 120.949 120.500 0.019 0.000 2.092 261 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 261 R C 2.335 178.646 176.300 0.018 0.000 1.119 261 R CA 1.486 57.600 56.100 0.024 0.000 0.970 261 R CB -0.391 29.928 30.300 0.032 0.000 0.864 261 R HN 0.454 nan 8.270 nan 0.000 0.440 262 R N -0.488 120.020 120.500 0.014 0.000 2.148 262 R HA -0.055 4.284 4.340 -0.002 0.000 0.223 262 R C 1.966 178.278 176.300 0.021 0.000 1.088 262 R CA 1.088 57.196 56.100 0.013 0.000 0.985 262 R CB -0.400 29.907 30.300 0.013 0.000 0.880 262 R HN 0.164 nan 8.270 nan 0.000 0.451 263 L N 1.085 122.322 121.223 0.022 0.000 2.109 263 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 263 L C 2.331 179.251 176.870 0.082 0.000 1.086 263 L CA 1.589 56.459 54.840 0.050 0.000 0.760 263 L CB -0.391 41.688 42.059 0.032 0.000 0.910 263 L HN -0.041 nan 8.230 nan 0.000 0.437 264 R N -1.070 119.472 120.500 0.071 0.000 2.083 264 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 264 R C 2.015 178.358 176.300 0.073 0.000 1.137 264 R CA 2.103 58.254 56.100 0.085 0.000 0.951 264 R CB -0.453 29.883 30.300 0.059 0.000 0.851 264 R HN 0.410 nan 8.270 nan 0.000 0.434 265 T N 0.506 115.084 114.554 0.040 0.000 2.720 265 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 265 T C 1.764 176.480 174.700 0.027 0.000 1.037 265 T CA 1.438 63.551 62.100 0.022 0.000 1.144 265 T CB -0.278 68.589 68.868 -0.002 0.000 0.864 265 T HN 0.472 nan 8.240 nan 0.000 0.444 266 A N 0.318 123.155 122.820 0.027 0.000 1.969 266 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 266 A C 2.672 180.275 177.584 0.032 0.000 1.169 266 A CA 1.300 53.342 52.037 0.008 0.000 0.635 266 A CB -1.177 17.817 19.000 -0.011 0.000 0.810 266 A HN 0.633 nan 8.150 nan 0.000 0.445 267 C N -0.885 118.472 119.300 0.094 0.000 2.446 267 C HA -0.052 4.407 4.460 -0.002 0.000 0.277 267 C C 2.679 177.746 174.990 0.128 0.000 1.275 267 C CA 1.090 60.209 59.018 0.169 0.000 1.727 267 C CB -0.804 27.096 27.740 0.266 0.000 2.010 267 C HN 0.696 nan 8.230 nan 0.000 0.486 268 E N 1.349 121.614 120.200 0.108 0.000 2.085 268 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 268 E C 2.281 178.908 176.600 0.045 0.000 0.994 268 E CA 1.329 57.787 56.400 0.096 0.000 0.801 268 E CB -0.365 29.389 29.700 0.090 0.000 0.743 268 E HN 0.626 nan 8.360 nan 0.000 0.453 269 R N -0.234 120.279 120.500 0.022 0.000 2.090 269 R HA -0.001 4.338 4.340 -0.002 0.000 0.228 269 R C 2.300 178.580 176.300 -0.033 0.000 1.110 269 R CA 1.192 57.286 56.100 -0.010 0.000 0.973 269 R CB -0.221 30.069 30.300 -0.017 0.000 0.869 269 R HN 0.142 nan 8.270 nan 0.000 0.440 270 A N 1.348 124.153 122.820 -0.024 0.000 1.930 270 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 270 A C 2.044 179.556 177.584 -0.120 0.000 1.175 270 A CA 1.532 53.541 52.037 -0.046 0.000 0.627 270 A CB -0.483 18.520 19.000 0.006 0.000 0.815 270 A HN 0.386 nan 8.150 nan 0.000 0.443 271 K N -0.197 120.118 120.400 -0.142 0.000 2.009 271 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 271 K C 2.255 178.698 176.600 -0.261 0.000 1.049 271 K CA 1.645 57.722 56.287 -0.349 0.000 0.929 271 K CB -0.249 32.166 32.500 -0.142 0.000 0.714 271 K HN 0.446 nan 8.250 nan 0.000 0.440 272 R N -0.182 120.248 120.500 -0.117 0.000 2.091 272 R HA -0.106 4.233 4.340 -0.002 0.000 0.238 272 R C 2.365 178.607 176.300 -0.095 0.000 1.136 272 R CA 1.983 58.032 56.100 -0.084 0.000 0.959 272 R CB -0.572 29.695 30.300 -0.055 0.000 0.856 272 R HN 0.310 nan 8.270 nan 0.000 0.437 273 T N 1.708 116.204 114.554 -0.097 0.000 2.788 273 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 273 T C 1.769 176.412 174.700 -0.096 0.000 1.044 273 T CA 0.915 62.966 62.100 -0.081 0.000 1.139 273 T CB -0.090 68.737 68.868 -0.068 0.000 0.867 273 T HN 0.163 nan 8.240 nan 0.000 0.454 274 L N 0.979 122.108 121.223 -0.157 0.000 2.456 274 L HA -0.007 4.332 4.340 -0.002 0.000 0.224 274 L C 2.397 179.200 176.870 -0.113 0.000 1.148 274 L CA 0.543 55.286 54.840 -0.161 0.000 0.825 274 L CB -0.399 41.469 42.059 -0.318 0.000 0.937 274 L HN 0.207 nan 8.230 nan 0.000 0.450 275 S N -1.464 114.174 115.700 -0.104 0.000 2.496 275 S HA -0.019 4.450 4.470 -0.002 0.000 0.224 275 S C 1.974 176.551 174.600 -0.038 0.000 0.996 275 S CA 0.697 58.863 58.200 -0.057 0.000 0.927 275 S CB 0.272 63.444 63.200 -0.048 0.000 0.774 275 S HN 0.355 nan 8.310 nan 0.000 0.524 276 S N 0.269 115.944 115.700 -0.041 0.000 2.564 276 S HA 0.299 4.768 4.470 -0.002 0.000 0.231 276 S C 0.609 175.195 174.600 -0.023 0.000 1.067 276 S CA -0.289 57.894 58.200 -0.028 0.000 0.908 276 S CB 0.535 63.718 63.200 -0.029 0.000 0.809 276 S HN 0.273 nan 8.310 nan 0.000 0.491 277 S N 1.066 116.749 115.700 -0.028 0.000 2.638 277 S HA 0.377 4.846 4.470 -0.002 0.000 0.302 277 S C 0.811 175.403 174.600 -0.014 0.000 1.096 277 S CA -0.590 57.598 58.200 -0.019 0.000 0.953 277 S CB 1.664 64.852 63.200 -0.021 0.000 1.107 277 S HN 0.439 nan 8.310 nan 0.000 0.503 278 T N -1.215 113.338 114.554 -0.001 0.000 3.107 278 T HA 0.153 4.502 4.350 -0.002 0.000 0.249 278 T C 0.204 174.915 174.700 0.018 0.000 1.096 278 T CA -0.087 62.020 62.100 0.012 0.000 1.012 278 T CB -0.315 68.563 68.868 0.016 0.000 0.977 278 T HN 0.638 nan 8.240 nan 0.000 0.527 279 Q N 0.135 119.940 119.800 0.008 0.000 2.482 279 Q HA 0.742 5.081 4.340 -0.002 0.000 0.286 279 Q C -2.044 173.956 176.000 -0.001 0.000 1.007 279 Q CA -1.290 54.523 55.803 0.016 0.000 0.801 279 Q CB 1.732 30.482 28.738 0.020 0.000 1.455 279 Q HN 0.226 nan 8.270 nan 0.000 0.398 280 A N 0.769 123.593 122.820 0.007 0.000 2.520 280 A HA 0.717 5.036 4.320 -0.002 0.000 0.298 280 A C -1.145 176.430 177.584 -0.016 0.000 1.051 280 A CA -0.578 51.450 52.037 -0.014 0.000 0.690 280 A CB 2.030 21.012 19.000 -0.030 0.000 1.281 280 A HN 0.588 nan 8.150 nan 0.000 0.402 281 S N 1.002 116.674 115.700 -0.048 0.000 2.508 281 S HA 0.646 5.115 4.470 -0.002 0.000 0.284 281 S C -0.381 174.136 174.600 -0.138 0.000 1.192 281 S CA -0.242 57.907 58.200 -0.086 0.000 1.070 281 S CB 0.546 63.695 63.200 -0.084 0.000 1.004 281 S HN 0.488 nan 8.310 nan 0.000 0.493 282 I N 3.002 123.444 120.570 -0.214 0.000 2.382 282 I HA 0.351 4.520 4.170 -0.002 0.000 0.286 282 I C -0.370 175.527 176.117 -0.366 0.000 1.002 282 I CA -0.247 60.886 61.300 -0.279 0.000 1.135 282 I CB 1.482 39.243 38.000 -0.397 0.000 1.288 282 I HN 0.566 nan 8.210 nan 0.000 0.448 283 E N 7.809 127.783 120.200 -0.377 0.000 2.255 283 E HA 0.535 4.884 4.350 -0.002 0.000 0.256 283 E C -1.150 175.211 176.600 -0.399 0.000 0.887 283 E CA -0.425 55.577 56.400 -0.664 0.000 0.782 283 E CB 2.522 31.667 29.700 -0.924 0.000 1.214 283 E HN 0.454 nan 8.360 nan 0.000 0.417 284 I N 2.114 122.578 120.570 -0.176 0.000 2.436 284 I HA 0.293 4.462 4.170 -0.002 0.000 0.289 284 I C -0.522 175.704 176.117 0.182 0.000 1.010 284 I CA -1.045 60.274 61.300 0.032 0.000 1.098 284 I CB 1.637 39.717 38.000 0.133 0.000 1.266 284 I HN 0.297 nan 8.210 nan 0.000 0.434 285 D N 4.029 124.517 120.400 0.146 0.000 2.256 285 D HA 0.107 4.746 4.640 -0.002 0.000 0.250 285 D C 0.490 176.877 176.300 0.145 0.000 1.093 285 D CA 0.333 54.451 54.000 0.196 0.000 0.882 285 D CB 1.453 42.338 40.800 0.142 0.000 1.185 285 D HN 0.596 nan 8.370 nan 0.000 0.437 286 S N 1.573 117.362 115.700 0.148 0.000 3.484 286 S HA -0.216 4.253 4.470 -0.002 0.000 0.384 286 S C 0.845 175.503 174.600 0.096 0.000 0.932 286 S CA -0.004 58.257 58.200 0.101 0.000 1.293 286 S CB -0.960 62.274 63.200 0.057 0.000 0.919 286 S HN 0.472 nan 8.310 nan 0.000 0.540 287 L N 2.312 123.620 121.223 0.141 0.000 2.072 287 L HA 0.402 4.742 4.340 -0.002 0.000 0.205 287 L C 0.390 177.295 176.870 0.058 0.000 1.079 287 L CA 1.834 56.718 54.840 0.073 0.000 0.752 287 L CB 0.030 42.117 42.059 0.047 0.000 0.906 287 L HN 0.777 nan 8.230 nan 0.000 0.436 288 Y N -0.047 120.204 120.300 -0.082 0.000 2.401 288 Y HA 0.299 4.848 4.550 -0.002 0.000 0.330 288 Y C -0.042 175.866 175.900 0.013 0.000 1.071 288 Y CA -1.412 56.630 58.100 -0.096 0.000 1.049 288 Y CB 0.911 39.208 38.460 -0.272 0.000 1.239 288 Y HN 0.309 nan 8.280 nan 0.000 0.437 289 E N 3.853 123.792 120.200 -0.435 0.000 2.403 289 E HA -0.279 4.070 4.350 -0.002 0.000 0.241 289 E C 1.040 177.589 176.600 -0.084 0.000 1.201 289 E CA 1.077 57.309 56.400 -0.281 0.000 0.721 289 E CB -1.261 28.278 29.700 -0.268 0.000 1.245 289 E HN 1.263 nan 8.360 nan 0.000 0.392 290 G N -0.345 108.429 108.800 -0.043 0.000 2.168 290 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.263 290 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.263 290 G C 0.300 175.223 174.900 0.039 0.000 0.977 290 G CA 0.449 45.551 45.100 0.003 0.000 0.659 290 G HN 0.435 nan 8.290 nan 0.000 0.533 291 I N 1.565 122.183 120.570 0.080 0.000 2.342 291 I HA 0.293 4.462 4.170 -0.002 0.000 0.291 291 I C -0.228 176.012 176.117 0.205 0.000 1.010 291 I CA -0.861 60.491 61.300 0.086 0.000 1.308 291 I CB 0.887 38.905 38.000 0.030 0.000 1.400 291 I HN -0.066 nan 8.210 nan 0.000 0.488 292 D N 5.394 125.907 120.400 0.188 0.000 2.313 292 D HA 0.225 4.864 4.640 -0.002 0.000 0.247 292 D C -0.793 175.831 176.300 0.539 0.000 1.094 292 D CA 0.080 54.286 54.000 0.342 0.000 0.925 292 D CB 1.588 42.562 40.800 0.290 0.000 1.188 292 D HN 0.198 nan 8.370 nan 0.000 0.430 293 F N 2.507 122.723 119.950 0.443 0.000 2.430 293 F HA 0.256 4.782 4.527 -0.002 0.000 0.362 293 F C -1.525 174.505 175.800 0.383 0.000 1.103 293 F CA -0.918 57.336 58.000 0.422 0.000 1.045 293 F CB 0.266 39.500 39.000 0.390 0.000 1.276 293 F HN 0.091 nan 8.300 nan 0.000 0.444 294 Y N 4.013 124.202 120.300 -0.186 0.000 2.356 294 Y HA 0.568 5.117 4.550 -0.001 0.000 0.334 294 Y C 0.514 176.174 175.900 -0.400 0.000 0.958 294 Y CA -0.725 57.228 58.100 -0.246 0.000 1.196 294 Y CB 1.571 39.976 38.460 -0.092 0.000 1.137 294 Y HN 0.600 nan 8.280 nan 0.000 0.485 295 T N 1.081 115.394 114.554 -0.403 0.000 2.618 295 T HA 0.820 5.169 4.350 -0.002 0.000 0.293 295 T C -1.128 173.452 174.700 -0.200 0.000 1.093 295 T CA -0.317 61.581 62.100 -0.337 0.000 1.061 295 T CB 1.092 69.617 68.868 -0.571 0.000 1.498 295 T HN 0.553 nan 8.240 nan 0.000 0.494 296 S N 0.108 115.780 115.700 -0.047 0.000 2.588 296 S HA 0.799 5.268 4.470 -0.002 0.000 0.269 296 S C -1.557 173.174 174.600 0.218 0.000 1.157 296 S CA -0.813 57.411 58.200 0.039 0.000 0.824 296 S CB 1.347 64.562 63.200 0.025 0.000 1.126 296 S HN 1.014 nan 8.310 nan 0.000 0.464 297 I N 1.451 122.149 120.570 0.214 0.000 2.802 297 I HA 0.643 4.812 4.170 -0.002 0.000 0.298 297 I C -0.672 175.532 176.117 0.145 0.000 1.176 297 I CA -0.433 61.024 61.300 0.263 0.000 1.025 297 I CB 2.338 40.588 38.000 0.416 0.000 1.243 297 I HN 1.091 nan 8.210 nan 0.000 0.424 298 T N 2.540 117.167 114.554 0.122 0.000 2.934 298 T HA 0.372 4.721 4.350 -0.002 0.000 0.283 298 T C 0.971 175.739 174.700 0.112 0.000 1.005 298 T CA -0.594 61.559 62.100 0.088 0.000 1.041 298 T CB 1.844 70.752 68.868 0.068 0.000 1.042 298 T HN 0.827 nan 8.240 nan 0.000 0.505 299 R N 0.764 121.321 120.500 0.095 0.000 2.091 299 R HA -0.087 4.252 4.340 -0.002 0.000 0.238 299 R C 2.397 178.802 176.300 0.173 0.000 1.136 299 R CA 1.594 57.781 56.100 0.145 0.000 0.959 299 R CB -1.006 29.349 30.300 0.092 0.000 0.856 299 R HN 0.829 nan 8.270 nan 0.000 0.437 300 A N 1.135 124.013 122.820 0.096 0.000 1.883 300 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 300 A C 2.176 179.781 177.584 0.034 0.000 1.186 300 A CA 1.685 53.757 52.037 0.060 0.000 0.624 300 A CB -0.572 18.449 19.000 0.035 0.000 0.822 300 A HN 0.362 nan 8.150 nan 0.000 0.444 301 R N -0.917 119.603 120.500 0.034 0.000 2.083 301 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 301 R C 1.818 178.080 176.300 -0.064 0.000 1.137 301 R CA 2.092 58.169 56.100 -0.037 0.000 0.951 301 R CB -1.022 29.262 30.300 -0.026 0.000 0.851 301 R HN 0.487 nan 8.270 nan 0.000 0.434 302 F N 1.638 121.529 119.950 -0.097 0.000 2.126 302 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 302 F C 1.614 177.351 175.800 -0.105 0.000 1.096 302 F CA 2.132 60.083 58.000 -0.083 0.000 1.255 302 F CB -0.216 38.791 39.000 0.011 0.000 0.997 302 F HN 0.197 nan 8.300 nan 0.000 0.479 303 E N -0.322 119.805 120.200 -0.122 0.000 2.150 303 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 303 E C 2.143 178.549 176.600 -0.323 0.000 0.985 303 E CA 1.095 57.384 56.400 -0.185 0.000 0.814 303 E CB -0.373 29.367 29.700 0.067 0.000 0.752 303 E HN 0.612 nan 8.360 nan 0.000 0.466 304 E N 1.305 121.363 120.200 -0.236 0.000 2.072 304 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 304 E C 2.127 178.540 176.600 -0.311 0.000 0.982 304 E CA 0.540 56.805 56.400 -0.225 0.000 0.803 304 E CB 0.012 29.620 29.700 -0.155 0.000 0.755 304 E HN 0.232 nan 8.360 nan 0.000 0.453 305 L N 0.503 121.508 121.223 -0.364 0.000 2.261 305 L HA -0.167 4.172 4.340 -0.002 0.000 0.216 305 L C 1.088 177.689 176.870 -0.449 0.000 1.114 305 L CA 1.220 55.841 54.840 -0.365 0.000 0.777 305 L CB -0.252 41.588 42.059 -0.365 0.000 0.910 305 L HN 0.152 nan 8.230 nan 0.000 0.440 306 N N -1.531 116.733 118.700 -0.728 0.000 2.170 306 N HA 0.197 4.936 4.740 -0.002 0.000 0.222 306 N C 1.553 176.443 175.510 -1.033 0.000 1.218 306 N CA 0.475 52.912 53.050 -1.023 0.000 0.889 306 N CB 0.495 37.859 38.487 -1.871 0.000 1.083 306 N HN 0.095 nan 8.380 nan 0.000 0.520 307 A N 1.842 124.294 122.820 -0.613 0.000 1.915 307 A HA -0.313 4.006 4.320 -0.002 0.000 0.220 307 A C 1.864 179.325 177.584 -0.204 0.000 1.198 307 A CA 2.313 54.154 52.037 -0.328 0.000 0.647 307 A CB -0.564 18.324 19.000 -0.187 0.000 0.825 307 A HN 0.499 nan 8.150 nan 0.000 0.456 308 D N 0.247 120.535 120.400 -0.188 0.000 2.097 308 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 308 D C 1.963 178.229 176.300 -0.056 0.000 0.984 308 D CA 1.470 55.414 54.000 -0.094 0.000 0.826 308 D CB -0.874 39.878 40.800 -0.079 0.000 0.973 308 D HN 0.504 nan 8.370 nan 0.000 0.460 309 L N -0.687 120.478 121.223 -0.097 0.000 2.017 309 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 309 L C 2.782 179.751 176.870 0.165 0.000 1.073 309 L CA 0.926 55.793 54.840 0.044 0.000 0.745 309 L CB -0.516 41.626 42.059 0.139 0.000 0.894 309 L HN -0.104 nan 8.230 nan 0.000 0.432 310 F N 0.404 120.296 119.950 -0.098 0.000 2.046 310 F HA -0.210 4.316 4.527 -0.002 0.000 0.297 310 F C 2.834 178.594 175.800 -0.067 0.000 1.123 310 F CA 1.391 59.310 58.000 -0.134 0.000 1.199 310 F CB -1.154 37.716 39.000 -0.217 0.000 0.972 310 F HN 0.020 nan 8.300 nan 0.000 0.474 311 R N 0.387 120.979 120.500 0.155 0.000 2.105 311 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 311 R C 2.351 178.694 176.300 0.071 0.000 1.135 311 R CA 1.473 57.624 56.100 0.086 0.000 0.967 311 R CB -0.864 29.467 30.300 0.051 0.000 0.861 311 R HN 0.353 nan 8.270 nan 0.000 0.442 312 G N -0.616 108.224 108.800 0.067 0.000 2.559 312 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 312 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 312 G C 1.317 176.267 174.900 0.084 0.000 1.126 312 G CA 1.031 46.170 45.100 0.066 0.000 0.778 312 G HN 0.563 nan 8.290 nan 0.000 0.543 313 T N -0.707 113.879 114.554 0.053 0.000 3.007 313 T HA 0.064 4.413 4.350 -0.002 0.000 0.270 313 T C 2.222 177.097 174.700 0.292 0.000 1.107 313 T CA 0.550 62.675 62.100 0.041 0.000 1.118 313 T CB -0.173 68.633 68.868 -0.103 0.000 0.889 313 T HN 0.239 nan 8.240 nan 0.000 0.506 314 L N 0.414 121.706 121.223 0.114 0.000 2.313 314 L HA 0.065 4.404 4.340 -0.002 0.000 0.214 314 L C 2.458 179.285 176.870 -0.071 0.000 1.119 314 L CA 0.681 55.478 54.840 -0.073 0.000 0.809 314 L CB -0.451 41.509 42.059 -0.166 0.000 0.933 314 L HN 0.157 nan 8.230 nan 0.000 0.449 315 D N 0.682 121.111 120.400 0.048 0.000 2.084 315 D HA -0.128 4.511 4.640 -0.002 0.000 0.194 315 D C -0.380 175.956 176.300 0.060 0.000 0.990 315 D CA 1.438 55.470 54.000 0.052 0.000 0.826 315 D CB -1.317 39.526 40.800 0.072 0.000 0.971 315 D HN 0.219 nan 8.370 nan 0.000 0.453 316 P HA -0.076 nan 4.420 nan 0.000 0.219 316 P C 1.670 178.993 177.300 0.039 0.000 1.146 316 P CA 0.589 63.733 63.100 0.073 0.000 0.808 316 P CB 0.182 31.935 31.700 0.089 0.000 0.779 317 V N 0.067 120.015 119.914 0.056 0.000 2.358 317 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 317 V C 2.209 178.292 176.094 -0.017 0.000 1.047 317 V CA 1.795 64.106 62.300 0.019 0.000 1.035 317 V CB -1.079 30.678 31.823 -0.111 0.000 0.658 317 V HN 0.195 nan 8.190 nan 0.000 0.452 318 E N 0.026 120.190 120.200 -0.061 0.000 2.072 318 E HA -0.243 4.106 4.350 -0.002 0.000 0.191 318 E C 2.256 178.900 176.600 0.072 0.000 0.985 318 E CA 1.175 57.617 56.400 0.070 0.000 0.801 318 E CB -0.124 29.638 29.700 0.103 0.000 0.750 318 E HN 0.509 nan 8.360 nan 0.000 0.452 319 K N 0.856 121.285 120.400 0.048 0.000 2.057 319 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 319 K C 2.148 178.775 176.600 0.045 0.000 1.050 319 K CA 1.063 57.376 56.287 0.043 0.000 0.935 319 K CB -0.074 32.444 32.500 0.030 0.000 0.715 319 K HN 0.067 nan 8.250 nan 0.000 0.439 320 A N 1.314 124.162 122.820 0.046 0.000 1.883 320 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 320 A C 2.102 179.733 177.584 0.079 0.000 1.186 320 A CA 1.404 53.474 52.037 0.054 0.000 0.624 320 A CB -0.677 18.355 19.000 0.054 0.000 0.822 320 A HN 0.314 nan 8.150 nan 0.000 0.444 321 L N -1.168 120.118 121.223 0.106 0.000 2.046 321 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 321 L C 2.805 179.727 176.870 0.085 0.000 1.077 321 L CA 1.861 56.773 54.840 0.119 0.000 0.747 321 L CB -0.464 41.686 42.059 0.152 0.000 0.896 321 L HN 0.495 nan 8.230 nan 0.000 0.432 322 R N 0.310 120.854 120.500 0.073 0.000 2.073 322 R HA -0.179 4.160 4.340 -0.002 0.000 0.234 322 R C 1.750 178.079 176.300 0.048 0.000 1.134 322 R CA 1.978 58.111 56.100 0.055 0.000 0.952 322 R CB -0.145 30.184 30.300 0.049 0.000 0.850 322 R HN 0.286 nan 8.270 nan 0.000 0.433 323 D N -0.001 120.427 120.400 0.047 0.000 2.310 323 D HA -0.073 4.567 4.640 -0.002 0.000 0.212 323 D C 1.205 177.533 176.300 0.046 0.000 0.965 323 D CA 1.227 55.252 54.000 0.041 0.000 0.879 323 D CB 0.093 40.915 40.800 0.036 0.000 0.921 323 D HN 0.428 nan 8.370 nan 0.000 0.510 324 A N 0.340 123.193 122.820 0.056 0.000 2.275 324 A HA 0.020 4.340 4.320 -0.002 0.000 0.212 324 A C 0.492 178.110 177.584 0.056 0.000 1.201 324 A CA -0.010 52.063 52.037 0.060 0.000 0.843 324 A CB 0.065 19.110 19.000 0.075 0.000 0.873 324 A HN -0.097 nan 8.150 nan 0.000 0.492 325 K N -0.972 119.458 120.400 0.051 0.000 3.096 325 K HA -0.158 4.161 4.320 -0.002 0.000 0.266 325 K C -0.670 175.960 176.600 0.050 0.000 1.043 325 K CA 0.812 57.126 56.287 0.045 0.000 0.758 325 K CB -2.599 29.923 32.500 0.038 0.000 1.260 325 K HN 0.569 nan 8.250 nan 0.000 0.481 326 L N -0.471 120.788 121.223 0.061 0.000 2.371 326 L HA 0.474 4.813 4.340 -0.002 0.000 0.262 326 L C 0.391 177.301 176.870 0.067 0.000 1.006 326 L CA -1.037 53.843 54.840 0.067 0.000 0.818 326 L CB 2.112 44.224 42.059 0.088 0.000 1.354 326 L HN 0.025 nan 8.230 nan 0.000 0.415 327 D N 0.734 121.165 120.400 0.053 0.000 2.268 327 D HA 0.213 4.852 4.640 -0.002 0.000 0.249 327 D C 0.531 176.866 176.300 0.060 0.000 1.008 327 D CA -0.427 53.594 54.000 0.035 0.000 0.939 327 D CB 2.069 42.871 40.800 0.004 0.000 1.170 327 D HN 0.458 nan 8.370 nan 0.000 0.468 328 K N 0.250 120.662 120.400 0.020 0.000 2.032 328 K HA -0.227 4.092 4.320 -0.002 0.000 0.218 328 K C 1.957 178.652 176.600 0.158 0.000 1.054 328 K CA 2.286 58.608 56.287 0.058 0.000 0.941 328 K CB -0.382 31.976 32.500 -0.237 0.000 0.720 328 K HN 0.511 nan 8.250 nan 0.000 0.449 329 S N 1.121 116.845 115.700 0.040 0.000 2.462 329 S HA -0.221 4.248 4.470 -0.002 0.000 0.243 329 S C 1.691 176.266 174.600 -0.040 0.000 1.003 329 S CA 1.239 59.444 58.200 0.009 0.000 0.970 329 S CB -0.301 62.884 63.200 -0.024 0.000 0.762 329 S HN 0.346 nan 8.310 nan 0.000 0.510 330 Q N 0.026 119.814 119.800 -0.021 0.000 2.403 330 Q HA 0.265 4.604 4.340 -0.002 0.000 0.203 330 Q C -0.367 175.539 176.000 -0.157 0.000 0.932 330 Q CA 0.021 55.770 55.803 -0.089 0.000 0.945 330 Q CB 0.116 28.855 28.738 0.001 0.000 1.045 330 Q HN 0.505 nan 8.270 nan 0.000 0.511 331 I N 1.227 121.764 120.570 -0.054 0.000 2.337 331 I HA 0.030 4.199 4.170 -0.002 0.000 0.291 331 I C 0.661 176.684 176.117 -0.156 0.000 1.046 331 I CA 0.146 61.431 61.300 -0.024 0.000 1.324 331 I CB 0.687 38.733 38.000 0.076 0.000 1.409 331 I HN 0.144 nan 8.210 nan 0.000 0.494 332 H N 3.465 122.526 119.070 -0.014 0.000 2.403 332 H HA 0.057 4.612 4.556 -0.001 0.000 0.298 332 H C -0.291 174.993 175.328 -0.072 0.000 1.059 332 H CA 0.875 56.903 56.048 -0.034 0.000 1.363 332 H CB 0.197 29.942 29.762 -0.027 0.000 1.410 332 H HN 0.556 nan 8.280 nan 0.000 0.528 333 D N -0.659 119.757 120.400 0.027 0.000 2.819 333 D HA 0.400 5.039 4.640 -0.002 0.000 0.232 333 D C -0.904 175.308 176.300 -0.147 0.000 1.160 333 D CA -0.425 53.529 54.000 -0.076 0.000 0.858 333 D CB 2.502 43.265 40.800 -0.060 0.000 1.610 333 D HN -0.000 nan 8.370 nan 0.000 0.481 334 I N 1.783 122.216 120.570 -0.229 0.000 2.382 334 I HA 0.382 4.551 4.170 -0.002 0.000 0.286 334 I C -0.846 175.142 176.117 -0.215 0.000 1.002 334 I CA -0.961 60.182 61.300 -0.261 0.000 1.135 334 I CB 1.594 39.344 38.000 -0.417 0.000 1.288 334 I HN 0.037 nan 8.210 nan 0.000 0.448 335 V N 7.190 127.027 119.914 -0.129 0.000 2.417 335 V HA 0.406 4.525 4.120 -0.002 0.000 0.291 335 V C 0.113 176.223 176.094 0.026 0.000 1.024 335 V CA -0.633 61.592 62.300 -0.124 0.000 0.861 335 V CB 1.906 33.694 31.823 -0.058 0.000 0.985 335 V HN 0.489 nan 8.190 nan 0.000 0.436 336 L N 5.461 126.706 121.223 0.036 0.000 2.276 336 L HA 0.632 4.971 4.340 -0.002 0.000 0.286 336 L C -0.534 176.432 176.870 0.160 0.000 1.061 336 L CA -0.329 54.596 54.840 0.141 0.000 0.807 336 L CB 1.488 43.607 42.059 0.100 0.000 1.177 336 L HN 0.379 nan 8.230 nan 0.000 0.429 337 V N 1.554 121.575 119.914 0.177 0.000 2.876 337 V HA 0.892 5.011 4.120 -0.002 0.000 0.312 337 V C 0.097 176.268 176.094 0.128 0.000 1.085 337 V CA -0.528 61.849 62.300 0.127 0.000 0.945 337 V CB 1.878 33.756 31.823 0.091 0.000 1.017 337 V HN 0.967 nan 8.190 nan 0.000 0.428 338 G N 2.284 111.142 108.800 0.098 0.000 3.055 338 G HA2 0.201 4.160 3.960 -0.002 0.000 0.686 338 G HA3 0.201 4.160 3.960 -0.002 0.000 0.686 338 G C 0.666 175.625 174.900 0.098 0.000 1.087 338 G CA -0.079 45.081 45.100 0.100 0.000 0.779 338 G HN 1.472 nan 8.290 nan 0.000 0.599 339 G N 0.404 109.246 108.800 0.070 0.000 2.462 339 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.220 339 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.220 339 G C 1.976 176.931 174.900 0.091 0.000 1.121 339 G CA 1.970 47.096 45.100 0.043 0.000 0.758 339 G HN 1.359 nan 8.290 nan 0.000 0.559 340 S N 0.330 116.120 115.700 0.151 0.000 2.481 340 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 340 S C 2.454 177.153 174.600 0.164 0.000 0.996 340 S CA 1.449 59.782 58.200 0.223 0.000 0.942 340 S CB -0.241 63.172 63.200 0.355 0.000 0.768 340 S HN 0.701 nan 8.310 nan 0.000 0.520 341 T N 0.044 114.695 114.554 0.161 0.000 3.160 341 T HA 0.121 4.470 4.350 -0.002 0.000 0.257 341 T C 1.291 176.030 174.700 0.064 0.000 1.147 341 T CA 0.206 62.400 62.100 0.157 0.000 1.064 341 T CB -0.225 68.785 68.868 0.236 0.000 0.949 341 T HN 0.306 nan 8.240 nan 0.000 0.526 342 R N 0.338 120.868 120.500 0.049 0.000 2.299 342 R HA 0.337 4.676 4.340 -0.002 0.000 0.197 342 R C 0.315 176.610 176.300 -0.009 0.000 0.971 342 R CA 0.044 56.154 56.100 0.017 0.000 1.030 342 R CB -0.158 30.151 30.300 0.014 0.000 0.932 342 R HN 0.455 nan 8.270 nan 0.000 0.477 343 I N 2.685 123.240 120.570 -0.024 0.000 2.505 343 I HA 0.017 4.186 4.170 -0.002 0.000 0.287 343 I C -1.533 174.521 176.117 -0.106 0.000 1.104 343 I CA -1.723 59.536 61.300 -0.068 0.000 1.387 343 I CB 1.035 38.933 38.000 -0.170 0.000 1.404 343 I HN -0.208 nan 8.210 nan 0.000 0.528 344 P HA -0.230 nan 4.420 nan 0.000 0.215 344 P C 1.531 178.778 177.300 -0.089 0.000 1.157 344 P CA 1.191 64.257 63.100 -0.056 0.000 0.874 344 P CB 0.199 31.888 31.700 -0.019 0.000 0.790 345 K N -0.162 120.173 120.400 -0.109 0.000 2.152 345 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 345 K C 1.885 178.353 176.600 -0.220 0.000 1.048 345 K CA 1.357 57.570 56.287 -0.124 0.000 0.933 345 K CB -1.075 31.388 32.500 -0.061 0.000 0.721 345 K HN 0.092 nan 8.250 nan 0.000 0.447 346 I N 0.191 120.542 120.570 -0.365 0.000 2.353 346 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 346 I C 2.229 178.217 176.117 -0.216 0.000 1.119 346 I CA 1.084 62.187 61.300 -0.328 0.000 1.417 346 I CB -0.189 37.603 38.000 -0.347 0.000 1.078 346 I HN 0.282 nan 8.210 nan 0.000 0.421 347 Q N 0.570 120.270 119.800 -0.166 0.000 2.119 347 Q HA -0.239 4.100 4.340 -0.002 0.000 0.201 347 Q C 2.199 178.138 176.000 -0.102 0.000 0.972 347 Q CA 1.348 57.070 55.803 -0.136 0.000 0.847 347 Q CB -0.058 28.626 28.738 -0.090 0.000 0.903 347 Q HN 0.383 nan 8.270 nan 0.000 0.433 348 K N 0.913 121.265 120.400 -0.080 0.000 2.025 348 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 348 K C 2.011 178.596 176.600 -0.025 0.000 1.049 348 K CA 0.862 57.124 56.287 -0.041 0.000 0.933 348 K CB -0.062 32.421 32.500 -0.029 0.000 0.714 348 K HN 0.125 nan 8.250 nan 0.000 0.438 349 L N 0.879 122.077 121.223 -0.042 0.000 1.990 349 L HA -0.243 4.096 4.340 -0.002 0.000 0.213 349 L C 2.568 179.450 176.870 0.020 0.000 1.072 349 L CA 0.902 55.738 54.840 -0.007 0.000 0.755 349 L CB -0.521 41.524 42.059 -0.023 0.000 0.889 349 L HN 0.277 nan 8.230 nan 0.000 0.432 350 L N -0.339 120.834 121.223 -0.083 0.000 2.017 350 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 350 L C 2.576 179.546 176.870 0.166 0.000 1.073 350 L CA 1.790 56.594 54.840 -0.059 0.000 0.745 350 L CB -0.612 41.195 42.059 -0.420 0.000 0.894 350 L HN 0.268 nan 8.230 nan 0.000 0.432 351 Q N -0.913 118.921 119.800 0.057 0.000 2.050 351 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 351 Q C 1.809 177.883 176.000 0.124 0.000 0.980 351 Q CA 2.063 57.919 55.803 0.088 0.000 0.840 351 Q CB -0.050 28.694 28.738 0.010 0.000 0.898 351 Q HN 0.534 nan 8.270 nan 0.000 0.424 352 D N -0.237 120.214 120.400 0.086 0.000 2.123 352 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 352 D C 1.506 177.846 176.300 0.066 0.000 0.992 352 D CA 0.890 54.926 54.000 0.061 0.000 0.833 352 D CB -0.356 40.471 40.800 0.045 0.000 0.954 352 D HN 0.280 nan 8.370 nan 0.000 0.455 353 F N 0.202 120.138 119.950 -0.024 0.000 2.161 353 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 353 F C 1.431 177.102 175.800 -0.215 0.000 1.089 353 F CA 1.123 59.051 58.000 -0.119 0.000 1.282 353 F CB -0.182 38.735 39.000 -0.138 0.000 1.010 353 F HN -0.171 nan 8.300 nan 0.000 0.485 354 F N 1.661 121.654 119.950 0.072 0.000 2.701 354 F HA 0.189 4.715 4.527 -0.002 0.000 0.295 354 F C 0.469 176.227 175.800 -0.070 0.000 1.165 354 F CA -0.257 57.733 58.000 -0.017 0.000 1.399 354 F CB -0.948 38.091 39.000 0.064 0.000 0.996 354 F HN -0.049 nan 8.300 nan 0.000 0.513 355 N N 1.092 119.791 118.700 -0.002 0.000 2.705 355 N HA -0.229 4.511 4.740 -0.002 0.000 0.255 355 N C 1.294 176.815 175.510 0.018 0.000 1.008 355 N CA 1.085 54.123 53.050 -0.020 0.000 0.742 355 N CB -1.301 37.148 38.487 -0.064 0.000 0.906 355 N HN 0.687 nan 8.380 nan 0.000 0.541 356 G N -0.976 107.847 108.800 0.038 0.000 2.199 356 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.254 356 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.254 356 G C 0.111 175.024 174.900 0.022 0.000 0.982 356 G CA 0.671 45.785 45.100 0.023 0.000 0.632 356 G HN 0.693 nan 8.290 nan 0.000 0.529 357 K N 1.321 121.749 120.400 0.047 0.000 2.524 357 K HA 0.175 4.494 4.320 -0.002 0.000 0.279 357 K C 0.337 176.918 176.600 -0.032 0.000 0.993 357 K CA 0.104 56.396 56.287 0.009 0.000 1.030 357 K CB 0.287 32.797 32.500 0.017 0.000 0.891 357 K HN 0.217 nan 8.250 nan 0.000 0.488 358 E N 3.484 123.653 120.200 -0.051 0.000 2.373 358 E HA 0.067 4.416 4.350 -0.002 0.000 0.267 358 E C -0.204 176.330 176.600 -0.110 0.000 1.032 358 E CA -0.046 56.314 56.400 -0.066 0.000 0.889 358 E CB 0.672 30.340 29.700 -0.054 0.000 0.984 358 E HN 0.438 nan 8.360 nan 0.000 0.425 359 L N 2.590 123.745 121.223 -0.112 0.000 2.322 359 L HA 0.284 4.623 4.340 -0.002 0.000 0.279 359 L C 0.639 177.406 176.870 -0.172 0.000 1.036 359 L CA -0.722 54.026 54.840 -0.153 0.000 0.807 359 L CB 0.790 42.772 42.059 -0.129 0.000 1.226 359 L HN 0.178 nan 8.230 nan 0.000 0.433 360 N N 3.589 122.123 118.700 -0.278 0.000 2.415 360 N HA 0.067 4.806 4.740 -0.002 0.000 0.250 360 N C 0.097 175.432 175.510 -0.293 0.000 1.127 360 N CA 0.059 52.829 53.050 -0.467 0.000 0.945 360 N CB 0.731 38.619 38.487 -0.998 0.000 1.196 360 N HN 0.619 nan 8.380 nan 0.000 0.499 361 K N -0.853 119.508 120.400 -0.064 0.000 2.644 361 K HA 0.116 4.435 4.320 -0.002 0.000 0.198 361 K C 0.693 177.362 176.600 0.115 0.000 1.113 361 K CA -0.327 55.994 56.287 0.057 0.000 1.073 361 K CB -0.002 32.501 32.500 0.005 0.000 0.811 361 K HN 0.159 nan 8.250 nan 0.000 0.508 362 S N 0.542 116.351 115.700 0.182 0.000 2.428 362 S HA 0.097 4.566 4.470 -0.002 0.000 0.230 362 S C 0.926 175.558 174.600 0.053 0.000 1.014 362 S CA 0.002 58.269 58.200 0.112 0.000 0.957 362 S CB -0.525 62.745 63.200 0.116 0.000 0.784 362 S HN 0.324 nan 8.310 nan 0.000 0.499 363 I N 3.011 123.599 120.570 0.030 0.000 2.342 363 I HA 0.208 4.377 4.170 -0.002 0.000 0.291 363 I C -0.407 175.702 176.117 -0.013 0.000 1.010 363 I CA -0.782 60.444 61.300 -0.123 0.000 1.308 363 I CB 0.547 38.242 38.000 -0.507 0.000 1.400 363 I HN 0.019 nan 8.210 nan 0.000 0.488 364 N N 8.373 127.073 118.700 0.000 0.000 2.301 364 N HA -0.062 4.678 4.740 -0.002 0.000 0.267 364 N C -1.673 173.853 175.510 0.027 0.000 1.304 364 N CA -0.711 52.349 53.050 0.017 0.000 0.851 364 N CB 0.496 38.989 38.487 0.010 0.000 1.070 364 N HN 0.357 nan 8.380 nan 0.000 0.483 365 P HA -0.154 nan 4.420 nan 0.000 0.216 365 P C 0.525 177.858 177.300 0.054 0.000 1.150 365 P CA 1.218 64.360 63.100 0.070 0.000 0.843 365 P CB 0.175 31.927 31.700 0.086 0.000 0.787 366 D N -1.175 119.243 120.400 0.030 0.000 2.336 366 D HA -0.080 4.559 4.640 -0.002 0.000 0.229 366 D C 1.069 177.382 176.300 0.022 0.000 1.061 366 D CA 0.620 54.631 54.000 0.018 0.000 0.875 366 D CB -0.527 40.255 40.800 -0.030 0.000 0.904 366 D HN 0.278 nan 8.370 nan 0.000 0.525 367 E N -0.593 119.625 120.200 0.031 0.000 2.541 367 E HA 0.291 4.640 4.350 -0.002 0.000 0.219 367 E C 1.792 178.438 176.600 0.077 0.000 0.922 367 E CA 0.236 56.667 56.400 0.051 0.000 1.095 367 E CB 0.585 30.319 29.700 0.058 0.000 1.112 367 E HN 0.212 nan 8.360 nan 0.000 0.516 368 A N 1.125 123.965 122.820 0.033 0.000 1.917 368 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 368 A C 2.338 179.942 177.584 0.034 0.000 1.182 368 A CA 1.388 53.416 52.037 -0.016 0.000 0.633 368 A CB -0.624 18.381 19.000 0.010 0.000 0.819 368 A HN 0.108 nan 8.150 nan 0.000 0.448 369 V N -0.377 119.559 119.914 0.038 0.000 2.270 369 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 369 V C 3.058 179.173 176.094 0.035 0.000 1.043 369 V CA 1.915 64.227 62.300 0.020 0.000 1.014 369 V CB -1.255 30.566 31.823 -0.004 0.000 0.645 369 V HN 0.617 nan 8.190 nan 0.000 0.447 370 A N -1.299 121.549 122.820 0.047 0.000 1.933 370 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 370 A C 2.150 179.778 177.584 0.073 0.000 1.175 370 A CA 2.018 54.078 52.037 0.039 0.000 0.628 370 A CB -0.798 18.218 19.000 0.027 0.000 0.814 370 A HN 0.658 nan 8.150 nan 0.000 0.444 371 Y N 0.397 120.674 120.300 -0.038 0.000 2.097 371 Y HA -0.143 4.407 4.550 -0.002 0.000 0.282 371 Y C 2.550 178.432 175.900 -0.029 0.000 1.152 371 Y CA 1.561 59.639 58.100 -0.037 0.000 1.136 371 Y CB -0.493 37.923 38.460 -0.073 0.000 0.975 371 Y HN 0.303 nan 8.280 nan 0.000 0.498 372 G N -0.551 108.391 108.800 0.236 0.000 2.422 372 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 372 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 372 G C 1.729 176.648 174.900 0.032 0.000 1.146 372 G CA 0.797 45.970 45.100 0.121 0.000 0.769 372 G HN 0.576 nan 8.290 nan 0.000 0.547 373 A N 1.077 123.904 122.820 0.010 0.000 1.972 373 A HA 0.308 4.627 4.320 -0.002 0.000 0.219 373 A C 2.772 180.339 177.584 -0.028 0.000 1.169 373 A CA 2.074 54.096 52.037 -0.025 0.000 0.635 373 A CB -0.626 18.359 19.000 -0.026 0.000 0.810 373 A HN 0.722 nan 8.150 nan 0.000 0.446 374 A N -0.556 122.256 122.820 -0.013 0.000 1.930 374 A HA 0.038 4.357 4.320 -0.002 0.000 0.217 374 A C 2.208 179.769 177.584 -0.037 0.000 1.175 374 A CA 1.685 53.714 52.037 -0.014 0.000 0.627 374 A CB -0.793 18.191 19.000 -0.028 0.000 0.815 374 A HN 0.353 nan 8.150 nan 0.000 0.443 375 V N -0.309 119.565 119.914 -0.068 0.000 2.307 375 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 375 V C 2.730 178.660 176.094 -0.272 0.000 1.045 375 V CA 2.312 64.457 62.300 -0.259 0.000 1.024 375 V CB -0.721 31.035 31.823 -0.111 0.000 0.651 375 V HN 0.666 nan 8.190 nan 0.000 0.449 376 Q N 0.378 120.095 119.800 -0.139 0.000 2.119 376 Q HA -0.087 4.252 4.340 -0.002 0.000 0.201 376 Q C 2.107 178.044 176.000 -0.106 0.000 0.972 376 Q CA 1.930 57.665 55.803 -0.114 0.000 0.847 376 Q CB -0.576 28.114 28.738 -0.081 0.000 0.903 376 Q HN 0.604 nan 8.270 nan 0.000 0.433 377 A N 0.088 122.855 122.820 -0.088 0.000 1.933 377 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 377 A C 2.253 179.796 177.584 -0.068 0.000 1.175 377 A CA 1.764 53.765 52.037 -0.060 0.000 0.628 377 A CB -1.070 17.909 19.000 -0.034 0.000 0.814 377 A HN 0.489 nan 8.150 nan 0.000 0.444 378 A N 0.052 122.807 122.820 -0.108 0.000 1.877 378 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 378 A C 2.113 179.626 177.584 -0.120 0.000 1.186 378 A CA 1.470 53.446 52.037 -0.103 0.000 0.620 378 A CB -0.615 18.270 19.000 -0.193 0.000 0.822 378 A HN 0.489 nan 8.150 nan 0.000 0.443 379 I N -0.164 120.302 120.570 -0.174 0.000 2.208 379 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 379 I C 2.183 178.259 176.117 -0.069 0.000 1.097 379 I CA 1.250 62.475 61.300 -0.124 0.000 1.363 379 I CB -0.327 37.597 38.000 -0.127 0.000 1.051 379 I HN 0.289 nan 8.210 nan 0.000 0.413 380 L N -0.346 120.840 121.223 -0.062 0.000 2.291 380 L HA -0.054 4.285 4.340 -0.002 0.000 0.214 380 L C 1.427 178.279 176.870 -0.029 0.000 1.120 380 L CA 0.251 55.068 54.840 -0.039 0.000 0.799 380 L CB -0.448 41.589 42.059 -0.036 0.000 0.925 380 L HN 0.144 nan 8.230 nan 0.000 0.446 381 S N 0.000 115.682 115.700 -0.030 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 381 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 381 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517