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 1kd0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIVDVLCTPG LTGFYFDDQR AIKKGAGHDG FTYTGSTVTE GFTQVRQKGE DATA SEQUENCE SISVLLVLED GQVAHGDCAA VQYSGAGGRD PLFLAKDFIP VIEKEIAPKL DATA SEQUENCE IGREITNFKP XAEEFDKXTV NGNRLHTAIR YGITQAILDA VAKTRKVTXA DATA SEQUENCE EVIRDEYNPG AEINAVPVFA QSGDDRYDNV DKXIIKEADV LPHALINNVE DATA SEQUENCE EKLGLKGEKL LEYVKWLRDR IIKLRVREDY APIFHIDVYG TIGAAFDVDI DATA SEQUENCE KAXADYIQTL AEAAKPFHLR IEGPXDVEDR QKQXEAXRDL RAELDGRGVD DATA SEQUENCE AELVADEWCN TVEDVKFFTD NKAGHXVQIK TPDLGGVNNI ADAIXYCKAN DATA SEQUENCE GXGAYCGGTC NETNRSAEVT TNIGXACGAR QVLAKPGXGV DEGXXIVKNE DATA SEQUENCE XNRVLALVGR RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.014 0.000 0.988 2 K CA 0.000 56.298 56.287 0.019 0.000 0.838 2 K CB 0.000 32.511 32.500 0.019 0.000 1.064 3 I N 2.413 122.990 120.570 0.013 0.000 2.371 3 I HA 0.061 4.151 4.170 -0.133 0.000 0.290 3 I C 1.299 177.422 176.117 0.010 0.000 1.028 3 I CA -0.231 61.072 61.300 0.006 0.000 1.345 3 I CB 1.234 39.232 38.000 -0.003 0.000 1.407 3 I HN 0.508 nan 8.210 nan 0.000 0.501 4 V N 0.706 120.624 119.914 0.007 0.000 3.661 4 V HA 0.402 4.442 4.120 -0.133 0.000 0.271 4 V C 0.058 176.156 176.094 0.007 0.000 1.315 4 V CA 0.468 62.773 62.300 0.009 0.000 1.072 4 V CB 0.312 32.139 31.823 0.007 0.000 0.830 4 V HN 0.756 nan 8.190 nan 0.000 0.443 5 D N -1.132 119.271 120.400 0.004 0.000 2.648 5 D HA 0.568 5.127 4.640 -0.133 0.000 0.244 5 D C -1.647 174.653 176.300 0.001 0.000 1.244 5 D CA -0.107 53.895 54.000 0.004 0.000 0.772 5 D CB 2.705 43.505 40.800 0.001 0.000 1.379 5 D HN -0.032 nan 8.370 nan 0.000 0.428 6 V N 2.369 122.285 119.914 0.003 0.000 2.577 6 V HA 0.555 4.595 4.120 -0.133 0.000 0.303 6 V C -0.386 175.711 176.094 0.004 0.000 1.042 6 V CA -0.624 61.677 62.300 0.002 0.000 0.872 6 V CB 1.645 33.472 31.823 0.007 0.000 0.998 6 V HN 0.419 nan 8.190 nan 0.000 0.423 7 L N 3.664 124.887 121.223 -0.000 0.000 2.362 7 L HA 0.709 4.969 4.340 -0.133 0.000 0.271 7 L C -0.958 175.914 176.870 0.004 0.000 1.002 7 L CA -0.380 54.459 54.840 -0.002 0.000 0.818 7 L CB 2.271 44.321 42.059 -0.016 0.000 1.298 7 L HN 0.582 nan 8.230 nan 0.000 0.420 8 C N 0.944 120.249 119.300 0.008 0.000 2.408 8 C HA 0.778 5.158 4.460 -0.133 0.000 0.321 8 C C 0.322 175.315 174.990 0.004 0.000 1.245 8 C CA -0.607 58.421 59.018 0.018 0.000 1.523 8 C CB 1.545 29.305 27.740 0.034 0.000 2.178 8 C HN 0.853 nan 8.230 nan 0.000 0.488 9 T N 0.883 115.438 114.554 0.002 0.000 2.900 9 T HA 0.709 4.979 4.350 -0.133 0.000 0.295 9 T C -3.026 171.671 174.700 -0.004 0.000 1.044 9 T CA -1.602 60.492 62.100 -0.010 0.000 0.995 9 T CB 1.888 70.741 68.868 -0.025 0.000 1.072 9 T HN 0.486 nan 8.240 nan 0.000 0.473 10 P HA 0.574 nan 4.420 nan 0.000 0.276 10 P C -0.115 177.174 177.300 -0.019 0.000 1.244 10 P CA -0.078 63.007 63.100 -0.025 0.000 0.801 10 P CB 1.333 33.009 31.700 -0.039 0.000 1.006 11 G N 0.626 109.414 108.800 -0.018 0.000 2.682 11 G HA2 0.566 4.446 3.960 -0.133 0.000 0.290 11 G HA3 0.566 4.446 3.960 -0.133 0.000 0.290 11 G C -1.373 173.504 174.900 -0.038 0.000 1.425 11 G CA -0.768 44.323 45.100 -0.015 0.000 0.807 11 G HN 0.414 nan 8.290 nan 0.000 0.482 12 L N -0.386 120.808 121.223 -0.049 0.000 2.397 12 L HA 0.829 5.089 4.340 -0.133 0.000 0.266 12 L C 1.079 177.900 176.870 -0.080 0.000 1.040 12 L CA -0.709 54.075 54.840 -0.093 0.000 0.800 12 L CB 2.187 44.189 42.059 -0.095 0.000 1.324 12 L HN 0.876 nan 8.230 nan 0.000 0.469 13 T N -4.107 110.369 114.554 -0.129 0.000 2.696 13 T HA 0.330 4.600 4.350 -0.133 0.000 0.291 13 T C 0.642 175.287 174.700 -0.091 0.000 1.095 13 T CA -0.068 61.975 62.100 -0.094 0.000 1.026 13 T CB 1.158 69.952 68.868 -0.122 0.000 1.390 13 T HN 0.598 nan 8.240 nan 0.000 0.513 14 G N -1.018 107.763 108.800 -0.031 0.000 2.679 14 G HA2 0.363 4.243 3.960 -0.133 0.000 0.212 14 G HA3 0.363 4.243 3.960 -0.133 0.000 0.212 14 G C -0.086 174.897 174.900 0.138 0.000 1.137 14 G CA 0.353 45.466 45.100 0.020 0.000 0.787 14 G HN 0.492 nan 8.290 nan 0.000 0.534 15 F N -1.969 117.842 119.950 -0.231 0.000 4.061 15 F HA 0.630 5.077 4.527 -0.134 0.000 0.317 15 F C -1.546 173.858 175.800 -0.660 0.000 1.288 15 F CA -2.000 55.855 58.000 -0.241 0.000 0.922 15 F CB 0.620 39.633 39.000 0.022 0.000 1.794 15 F HN -0.121 nan 8.300 nan 0.000 0.495 16 Y N 0.169 120.315 120.300 -0.256 0.000 2.576 16 Y HA 0.511 4.981 4.550 -0.133 0.000 0.346 16 Y C -1.013 174.881 175.900 -0.010 0.000 1.018 16 Y CA -1.339 56.615 58.100 -0.243 0.000 1.050 16 Y CB 1.391 39.633 38.460 -0.364 0.000 1.280 16 Y HN 0.128 nan 8.280 nan 0.000 0.474 17 F N 2.218 122.299 119.950 0.219 0.000 2.424 17 F HA 0.292 4.738 4.527 -0.135 0.000 0.356 17 F C -0.309 175.768 175.800 0.461 0.000 1.110 17 F CA -0.416 57.768 58.000 0.307 0.000 1.161 17 F CB 0.728 39.845 39.000 0.195 0.000 1.115 17 F HN 0.367 nan 8.300 nan 0.000 0.507 18 D N 2.307 123.081 120.400 0.624 0.000 2.375 18 D HA 0.075 4.635 4.640 -0.133 0.000 0.247 18 D C -0.769 175.592 176.300 0.102 0.000 1.061 18 D CA -0.473 53.741 54.000 0.357 0.000 0.834 18 D CB 1.673 42.669 40.800 0.327 0.000 1.247 18 D HN 0.356 nan 8.370 nan 0.000 0.489 19 D N 1.800 121.910 120.400 -0.484 0.000 2.470 19 D HA -0.041 4.519 4.640 -0.133 0.000 0.226 19 D C 0.961 176.954 176.300 -0.512 0.000 1.196 19 D CA 0.118 53.555 54.000 -0.939 0.000 0.979 19 D CB 0.570 40.655 40.800 -1.192 0.000 1.059 19 D HN 0.353 nan 8.370 nan 0.000 0.515 20 Q N 3.451 123.007 119.800 -0.406 0.000 2.170 20 Q HA -0.166 4.094 4.340 -0.133 0.000 0.203 20 Q C 1.535 177.301 176.000 -0.390 0.000 0.976 20 Q CA 1.023 56.520 55.803 -0.510 0.000 0.858 20 Q CB 0.326 28.557 28.738 -0.846 0.000 0.907 20 Q HN 0.425 nan 8.270 nan 0.000 0.433 21 R N -0.394 119.915 120.500 -0.319 0.000 2.075 21 R HA -0.077 4.183 4.340 -0.133 0.000 0.232 21 R C 2.328 178.491 176.300 -0.229 0.000 1.126 21 R CA 1.100 57.058 56.100 -0.236 0.000 0.963 21 R CB -0.305 29.886 30.300 -0.181 0.000 0.858 21 R HN 0.257 nan 8.270 nan 0.000 0.435 22 A N 1.285 123.941 122.820 -0.273 0.000 1.902 22 A HA -0.139 4.101 4.320 -0.133 0.000 0.217 22 A C 2.146 179.582 177.584 -0.247 0.000 1.181 22 A CA 1.181 53.076 52.037 -0.236 0.000 0.623 22 A CB -0.482 18.364 19.000 -0.257 0.000 0.818 22 A HN 0.175 nan 8.150 nan 0.000 0.443 23 I N -0.351 120.007 120.570 -0.353 0.000 2.163 23 I HA -0.295 3.795 4.170 -0.133 0.000 0.243 23 I C 2.374 178.355 176.117 -0.227 0.000 1.085 23 I CA 1.674 62.747 61.300 -0.378 0.000 1.347 23 I CB -0.252 37.422 38.000 -0.544 0.000 1.044 23 I HN 0.295 nan 8.210 nan 0.000 0.408 24 K N 0.586 120.856 120.400 -0.216 0.000 2.211 24 K HA -0.106 4.134 4.320 -0.133 0.000 0.203 24 K C 1.668 178.203 176.600 -0.109 0.000 1.050 24 K CA 0.792 56.990 56.287 -0.149 0.000 0.945 24 K CB -0.046 32.363 32.500 -0.151 0.000 0.732 24 K HN 0.253 nan 8.250 nan 0.000 0.451 25 K N -0.155 120.176 120.400 -0.115 0.000 2.487 25 K HA 0.012 4.252 4.320 -0.133 0.000 0.192 25 K C 0.781 177.344 176.600 -0.062 0.000 1.027 25 K CA 0.715 56.953 56.287 -0.081 0.000 1.054 25 K CB 0.779 33.230 32.500 -0.081 0.000 0.824 25 K HN 0.408 nan 8.250 nan 0.000 0.510 26 G N 0.943 109.706 108.800 -0.062 0.000 2.148 26 G HA2 -0.199 3.681 3.960 -0.133 0.000 0.157 26 G HA3 -0.199 3.681 3.960 -0.133 0.000 0.157 26 G C 0.210 175.108 174.900 -0.003 0.000 1.012 26 G CA -0.144 44.940 45.100 -0.027 0.000 0.677 26 G HN 0.413 nan 8.290 nan 0.000 0.506 27 A N 0.276 123.083 122.820 -0.021 0.000 2.561 27 A HA 0.547 4.787 4.320 -0.133 0.000 0.234 27 A C 1.269 178.950 177.584 0.162 0.000 1.055 27 A CA 1.108 53.172 52.037 0.044 0.000 0.756 27 A CB 0.324 19.304 19.000 -0.033 0.000 0.986 27 A HN 1.868 nan 8.150 nan 0.000 0.505 28 G N 1.000 109.887 108.800 0.145 0.000 2.358 28 G HA2 0.411 4.291 3.960 -0.133 0.000 0.273 28 G HA3 0.411 4.291 3.960 -0.133 0.000 0.273 28 G C -0.048 174.888 174.900 0.060 0.000 1.215 28 G CA -0.214 44.952 45.100 0.109 0.000 0.910 28 G HN 0.816 nan 8.290 nan 0.000 0.467 29 H N 2.060 121.039 119.070 -0.152 0.000 2.864 29 H HA 0.292 4.768 4.556 -0.133 0.000 0.281 29 H C -0.923 174.225 175.328 -0.300 0.000 1.093 29 H CA -0.397 55.359 56.048 -0.486 0.000 1.453 29 H CB 1.114 30.668 29.762 -0.348 0.000 1.462 29 H HN 0.445 nan 8.280 nan 0.000 0.480 30 D N 3.677 124.015 120.400 -0.103 0.000 2.575 30 D HA 0.313 4.873 4.640 -0.133 0.000 0.250 30 D C 0.992 177.233 176.300 -0.098 0.000 1.279 30 D CA 0.504 54.445 54.000 -0.098 0.000 0.925 30 D CB 0.866 41.635 40.800 -0.053 0.000 1.261 30 D HN 0.851 nan 8.370 nan 0.000 0.567 31 G N 3.585 112.315 108.800 -0.117 0.000 2.685 31 G HA2 -0.371 3.509 3.960 -0.133 0.000 0.329 31 G HA3 -0.371 3.509 3.960 -0.133 0.000 0.329 31 G C 0.622 175.505 174.900 -0.029 0.000 1.271 31 G CA 0.661 45.726 45.100 -0.059 0.000 1.003 31 G HN 0.525 nan 8.290 nan 0.000 0.549 32 F N 2.506 122.382 119.950 -0.124 0.000 2.639 32 F HA 0.555 5.002 4.527 -0.134 0.000 0.300 32 F C 1.374 177.057 175.800 -0.194 0.000 1.109 32 F CA 0.923 58.836 58.000 -0.145 0.000 1.335 32 F CB 0.638 39.528 39.000 -0.183 0.000 1.014 32 F HN 0.550 nan 8.300 nan 0.000 0.537 33 T N -1.288 113.189 114.554 -0.129 0.000 2.883 33 T HA 0.475 4.745 4.350 -0.133 0.000 0.284 33 T C -1.726 172.815 174.700 -0.265 0.000 1.041 33 T CA -0.183 61.843 62.100 -0.124 0.000 1.007 33 T CB 1.008 69.865 68.868 -0.018 0.000 1.220 33 T HN -0.103 nan 8.240 nan 0.000 0.552 34 Y N 0.937 121.205 120.300 -0.054 0.000 2.373 34 Y HA 0.435 4.905 4.550 -0.133 0.000 0.336 34 Y C 0.794 176.679 175.900 -0.026 0.000 0.979 34 Y CA -0.831 57.234 58.100 -0.058 0.000 1.080 34 Y CB 2.028 40.419 38.460 -0.116 0.000 1.190 34 Y HN 0.723 nan 8.280 nan 0.000 0.446 35 T N -0.018 114.607 114.554 0.119 0.000 2.902 35 T HA 0.891 5.161 4.350 -0.133 0.000 0.280 35 T C 0.371 175.113 174.700 0.070 0.000 0.992 35 T CA -0.018 62.128 62.100 0.076 0.000 1.015 35 T CB 1.581 70.475 68.868 0.044 0.000 1.044 35 T HN 1.313 nan 8.240 nan 0.000 0.520 36 G N 0.385 109.212 108.800 0.044 0.000 2.423 36 G HA2 0.222 4.102 3.960 -0.133 0.000 0.684 36 G HA3 0.222 4.102 3.960 -0.133 0.000 0.684 36 G C -0.554 174.354 174.900 0.014 0.000 1.309 36 G CA -0.645 44.469 45.100 0.024 0.000 0.950 36 G HN 0.900 nan 8.290 nan 0.000 0.587 37 S N 0.238 115.938 115.700 -0.000 0.000 2.580 37 S HA 0.657 5.047 4.470 -0.133 0.000 0.274 37 S C 1.117 175.702 174.600 -0.025 0.000 1.329 37 S CA 0.352 58.551 58.200 -0.003 0.000 1.036 37 S CB 0.982 64.179 63.200 -0.005 0.000 0.919 37 S HN 1.498 nan 8.310 nan 0.000 0.515 38 T N -0.280 114.268 114.554 -0.010 0.000 2.868 38 T HA 0.423 4.693 4.350 -0.133 0.000 0.292 38 T C 0.793 175.464 174.700 -0.048 0.000 1.028 38 T CA -0.706 61.371 62.100 -0.038 0.000 1.059 38 T CB 0.754 69.650 68.868 0.046 0.000 0.991 38 T HN 0.258 nan 8.240 nan 0.000 0.531 39 V N 0.076 119.932 119.914 -0.096 0.000 3.250 39 V HA 0.157 4.197 4.120 -0.133 0.000 0.240 39 V C 1.190 177.257 176.094 -0.046 0.000 1.275 39 V CA 0.297 62.551 62.300 -0.076 0.000 1.206 39 V CB 0.262 32.020 31.823 -0.108 0.000 0.976 39 V HN 1.016 nan 8.190 nan 0.000 0.467 40 T N 1.866 116.378 114.554 -0.070 0.000 2.884 40 T HA 0.208 4.478 4.350 -0.133 0.000 0.298 40 T C 0.051 174.871 174.700 0.200 0.000 0.998 40 T CA -0.035 62.096 62.100 0.050 0.000 1.124 40 T CB 0.775 69.655 68.868 0.021 0.000 0.931 40 T HN 0.329 nan 8.240 nan 0.000 0.531 41 E N 0.912 121.203 120.200 0.151 0.000 2.442 41 E HA 0.243 4.513 4.350 -0.133 0.000 0.262 41 E C 1.339 178.035 176.600 0.159 0.000 1.004 41 E CA 0.913 57.390 56.400 0.128 0.000 0.928 41 E CB 0.289 30.037 29.700 0.081 0.000 0.937 41 E HN 0.963 nan 8.360 nan 0.000 0.446 42 G N 3.077 111.933 108.800 0.094 0.000 2.336 42 G HA2 -0.311 3.569 3.960 -0.133 0.000 0.233 42 G HA3 -0.311 3.569 3.960 -0.133 0.000 0.233 42 G C 0.079 174.968 174.900 -0.018 0.000 1.053 42 G CA -0.165 44.938 45.100 0.004 0.000 0.625 42 G HN 0.463 nan 8.290 nan 0.000 0.511 43 F N 1.954 121.913 119.950 0.015 0.000 2.459 43 F HA 0.463 4.910 4.527 -0.133 0.000 0.346 43 F C 1.966 177.784 175.800 0.031 0.000 1.128 43 F CA 1.230 59.249 58.000 0.032 0.000 1.268 43 F CB 1.538 40.556 39.000 0.029 0.000 1.161 43 F HN 0.115 nan 8.300 nan 0.000 0.583 44 T N -1.600 113.085 114.554 0.218 0.000 2.959 44 T HA 0.302 4.572 4.350 -0.133 0.000 0.254 44 T C 0.113 174.906 174.700 0.154 0.000 1.003 44 T CA -0.128 62.058 62.100 0.143 0.000 0.950 44 T CB 0.246 69.163 68.868 0.082 0.000 1.090 44 T HN 0.438 nan 8.240 nan 0.000 0.503 45 Q N -0.250 119.683 119.800 0.221 0.000 2.456 45 Q HA 0.648 4.908 4.340 -0.133 0.000 0.283 45 Q C 0.647 176.787 176.000 0.234 0.000 1.084 45 Q CA -0.693 55.221 55.803 0.186 0.000 0.801 45 Q CB 2.276 31.114 28.738 0.168 0.000 1.434 45 Q HN -0.091 nan 8.270 nan 0.000 0.419 46 V N 0.079 120.062 119.914 0.115 0.000 2.427 46 V HA -0.078 3.962 4.120 -0.133 0.000 0.248 46 V C 0.631 176.763 176.094 0.062 0.000 1.051 46 V CA 1.592 63.884 62.300 -0.012 0.000 1.048 46 V CB -0.188 31.593 31.823 -0.069 0.000 0.666 46 V HN 0.558 nan 8.190 nan 0.000 0.456 47 R N 1.021 121.631 120.500 0.183 0.000 2.437 47 R HA 0.479 4.739 4.340 -0.133 0.000 0.310 47 R C -0.802 175.672 176.300 0.290 0.000 0.955 47 R CA -0.435 55.811 56.100 0.244 0.000 0.851 47 R CB 1.160 31.572 30.300 0.185 0.000 1.161 47 R HN 0.499 nan 8.270 nan 0.000 0.446 48 Q N 3.140 123.170 119.800 0.385 0.000 2.495 48 Q HA 0.291 4.551 4.340 -0.133 0.000 0.287 48 Q C -1.251 174.912 176.000 0.273 0.000 1.078 48 Q CA -1.391 54.603 55.803 0.319 0.000 0.793 48 Q CB 1.878 30.781 28.738 0.275 0.000 1.459 48 Q HN 0.606 nan 8.270 nan 0.000 0.422 49 K N 0.057 120.536 120.400 0.130 0.000 2.484 49 K HA 0.218 4.458 4.320 -0.133 0.000 0.280 49 K C 0.240 176.633 176.600 -0.346 0.000 1.013 49 K CA 0.200 56.416 56.287 -0.118 0.000 1.029 49 K CB -0.018 32.416 32.500 -0.111 0.000 0.902 49 K HN 0.706 nan 8.250 nan 0.000 0.481 50 G N 3.122 111.536 108.800 -0.644 0.000 2.432 50 G HA2 0.061 3.941 3.960 -0.133 0.000 0.239 50 G HA3 0.061 3.941 3.960 -0.133 0.000 0.239 50 G C -0.793 173.720 174.900 -0.645 0.000 1.291 50 G CA -0.556 43.912 45.100 -1.053 0.000 0.863 50 G HN 0.780 nan 8.290 nan 0.000 0.560 51 E N -0.230 119.607 120.200 -0.605 0.000 2.277 51 E HA 0.571 4.841 4.350 -0.133 0.000 0.266 51 E C -0.445 176.201 176.600 0.076 0.000 0.901 51 E CA -0.773 55.553 56.400 -0.123 0.000 0.782 51 E CB 2.160 31.858 29.700 -0.003 0.000 1.228 51 E HN 0.581 nan 8.360 nan 0.000 0.424 52 S N 0.958 116.695 115.700 0.063 0.000 2.667 52 S HA 0.715 5.105 4.470 -0.133 0.000 0.292 52 S C -0.680 173.991 174.600 0.118 0.000 1.126 52 S CA -0.832 57.478 58.200 0.184 0.000 0.881 52 S CB 1.020 64.296 63.200 0.126 0.000 1.132 52 S HN 0.430 nan 8.310 nan 0.000 0.492 53 I N 1.550 122.240 120.570 0.201 0.000 2.447 53 I HA 0.336 4.426 4.170 -0.133 0.000 0.287 53 I C -0.377 175.823 176.117 0.138 0.000 1.023 53 I CA -0.492 60.885 61.300 0.128 0.000 1.083 53 I CB 2.235 40.328 38.000 0.154 0.000 1.245 53 I HN 0.584 nan 8.210 nan 0.000 0.434 54 S N 4.884 120.643 115.700 0.097 0.000 2.499 54 S HA 0.392 4.782 4.470 -0.133 0.000 0.275 54 S C -0.146 174.505 174.600 0.086 0.000 1.257 54 S CA -0.473 57.796 58.200 0.115 0.000 1.050 54 S CB 1.016 64.240 63.200 0.040 0.000 0.937 54 S HN 0.302 nan 8.310 nan 0.000 0.490 55 V N 6.147 126.134 119.914 0.121 0.000 2.357 55 V HA 0.408 4.448 4.120 -0.133 0.000 0.284 55 V C -0.338 175.798 176.094 0.070 0.000 1.018 55 V CA -0.559 61.786 62.300 0.074 0.000 0.841 55 V CB 0.986 32.847 31.823 0.063 0.000 0.991 55 V HN 0.698 nan 8.190 nan 0.000 0.437 56 L N 6.264 127.499 121.223 0.020 0.000 2.313 56 L HA 0.607 4.867 4.340 -0.133 0.000 0.283 56 L C -0.675 176.195 176.870 -0.000 0.000 1.013 56 L CA -0.540 54.301 54.840 0.002 0.000 0.816 56 L CB 1.639 43.672 42.059 -0.043 0.000 1.236 56 L HN 0.419 nan 8.230 nan 0.000 0.419 57 L N 4.397 125.622 121.223 0.003 0.000 2.276 57 L HA 0.436 4.696 4.340 -0.133 0.000 0.286 57 L C -0.326 176.542 176.870 -0.003 0.000 1.024 57 L CA -0.802 54.034 54.840 -0.007 0.000 0.826 57 L CB 1.610 43.659 42.059 -0.017 0.000 1.211 57 L HN 0.291 nan 8.230 nan 0.000 0.422 58 V N 4.978 124.889 119.914 -0.005 0.000 2.408 58 V HA 0.245 4.285 4.120 -0.133 0.000 0.267 58 V C 0.622 176.716 176.094 0.000 0.000 1.047 58 V CA -0.304 61.994 62.300 -0.003 0.000 0.937 58 V CB 0.985 32.805 31.823 -0.005 0.000 0.999 58 V HN 0.527 nan 8.190 nan 0.000 0.472 59 L N 3.104 124.328 121.223 0.002 0.000 2.439 59 L HA 0.331 4.591 4.340 -0.133 0.000 0.261 59 L C 1.764 178.637 176.870 0.005 0.000 1.153 59 L CA -0.262 54.581 54.840 0.005 0.000 0.808 59 L CB 0.602 42.666 42.059 0.007 0.000 1.126 59 L HN 0.684 nan 8.230 nan 0.000 0.460 60 E N 1.123 121.327 120.200 0.007 0.000 2.147 60 E HA -0.282 3.988 4.350 -0.133 0.000 0.199 60 E C 1.001 177.605 176.600 0.006 0.000 1.005 60 E CA 1.993 58.397 56.400 0.007 0.000 0.810 60 E CB 0.143 29.848 29.700 0.009 0.000 0.736 60 E HN 0.834 nan 8.360 nan 0.000 0.460 61 D N -1.594 118.810 120.400 0.006 0.000 2.336 61 D HA 0.021 4.581 4.640 -0.133 0.000 0.229 61 D C 1.251 177.553 176.300 0.003 0.000 1.061 61 D CA 0.863 54.866 54.000 0.005 0.000 0.875 61 D CB 0.226 41.029 40.800 0.006 0.000 0.904 61 D HN 0.369 nan 8.370 nan 0.000 0.525 62 G N -0.169 108.632 108.800 0.003 0.000 2.225 62 G HA2 -0.319 3.560 3.960 -0.133 0.000 0.254 62 G HA3 -0.319 3.560 3.960 -0.133 0.000 0.254 62 G C 0.253 175.153 174.900 -0.000 0.000 0.988 62 G CA 0.161 45.261 45.100 0.000 0.000 0.625 62 G HN 0.486 nan 8.290 nan 0.000 0.527 63 Q N -0.196 119.606 119.800 0.002 0.000 2.474 63 Q HA 0.463 4.722 4.340 -0.133 0.000 0.256 63 Q C -0.067 175.935 176.000 0.003 0.000 1.048 63 Q CA 0.331 56.136 55.803 0.003 0.000 0.922 63 Q CB 1.554 30.295 28.738 0.006 0.000 1.288 63 Q HN 0.285 nan 8.270 nan 0.000 0.484 64 V N 1.343 121.259 119.914 0.004 0.000 2.407 64 V HA 0.477 4.517 4.120 -0.133 0.000 0.291 64 V C -0.307 175.801 176.094 0.023 0.000 1.018 64 V CA -0.787 61.516 62.300 0.004 0.000 0.842 64 V CB 1.182 32.998 31.823 -0.012 0.000 0.996 64 V HN 0.831 nan 8.190 nan 0.000 0.426 65 A N 3.611 126.447 122.820 0.027 0.000 2.316 65 A HA 0.665 4.905 4.320 -0.133 0.000 0.284 65 A C -0.302 177.340 177.584 0.097 0.000 1.115 65 A CA -0.296 51.768 52.037 0.046 0.000 0.812 65 A CB 0.313 19.327 19.000 0.023 0.000 1.064 65 A HN 1.053 nan 8.150 nan 0.000 0.489 66 H N 0.781 119.832 119.070 -0.032 0.000 2.924 66 H HA 0.549 5.023 4.556 -0.135 0.000 0.333 66 H C -0.219 175.081 175.328 -0.046 0.000 0.979 66 H CA -0.334 55.694 56.048 -0.033 0.000 1.326 66 H CB 1.315 31.059 29.762 -0.030 0.000 1.600 66 H HN 0.889 nan 8.280 nan 0.000 0.520 67 G N 3.107 111.976 108.800 0.114 0.000 2.533 67 G HA2 0.306 4.185 3.960 -0.133 0.000 0.304 67 G HA3 0.306 4.185 3.960 -0.133 0.000 0.304 67 G C -1.408 173.499 174.900 0.013 0.000 1.263 67 G CA -0.662 44.386 45.100 -0.087 0.000 0.964 67 G HN 0.602 nan 8.290 nan 0.000 0.479 68 D N -0.131 120.215 120.400 -0.090 0.000 2.408 68 D HA 0.356 4.916 4.640 -0.133 0.000 0.243 68 D C -0.120 176.196 176.300 0.027 0.000 1.075 68 D CA -0.091 53.921 54.000 0.019 0.000 0.832 68 D CB 1.535 42.351 40.800 0.028 0.000 1.162 68 D HN 0.333 nan 8.370 nan 0.000 0.515 69 C N 2.186 121.566 119.300 0.133 0.000 2.593 69 C HA 0.815 5.195 4.460 -0.133 0.000 0.409 69 C C 0.721 175.864 174.990 0.254 0.000 1.304 69 C CA -0.263 58.857 59.018 0.170 0.000 2.007 69 C CB -0.604 27.314 27.740 0.296 0.000 2.614 69 C HN 0.690 nan 8.230 nan 0.000 0.585 70 A N 1.999 124.899 122.820 0.135 0.000 2.612 70 A HA 0.940 5.180 4.320 -0.133 0.000 0.293 70 A C -0.887 176.668 177.584 -0.049 0.000 1.075 70 A CA -0.004 52.127 52.037 0.156 0.000 0.680 70 A CB 0.982 20.116 19.000 0.223 0.000 1.279 70 A HN 1.473 nan 8.150 nan 0.000 0.411 71 A N -0.078 122.789 122.820 0.080 0.000 2.486 71 A HA 0.886 5.126 4.320 -0.133 0.000 0.289 71 A C 0.240 177.921 177.584 0.161 0.000 1.176 71 A CA -0.003 52.067 52.037 0.056 0.000 0.757 71 A CB 0.475 19.554 19.000 0.132 0.000 1.337 71 A HN 2.344 nan 8.150 nan 0.000 0.423 72 V N -0.920 119.058 119.914 0.106 0.000 3.376 72 V HA 0.182 4.222 4.120 -0.133 0.000 0.303 72 V C 1.444 177.674 176.094 0.226 0.000 1.100 72 V CA 0.891 63.251 62.300 0.101 0.000 1.126 72 V CB 0.309 32.154 31.823 0.037 0.000 1.085 72 V HN 1.112 nan 8.190 nan 0.000 0.480 73 Q N 0.951 120.810 119.800 0.097 0.000 2.061 73 Q HA -0.161 4.099 4.340 -0.133 0.000 0.204 73 Q C 0.899 177.003 176.000 0.173 0.000 0.984 73 Q CA 2.007 57.871 55.803 0.102 0.000 0.846 73 Q CB -0.223 28.423 28.738 -0.154 0.000 0.902 73 Q HN 0.871 nan 8.270 nan 0.000 0.421 74 Y N 1.548 121.987 120.300 0.231 0.000 2.930 74 Y HA 0.203 4.673 4.550 -0.134 0.000 0.386 74 Y C 0.200 176.195 175.900 0.158 0.000 1.185 74 Y CA -0.996 57.210 58.100 0.176 0.000 1.922 74 Y CB 0.293 38.804 38.460 0.086 0.000 2.006 74 Y HN 0.017 nan 8.280 nan 0.000 0.431 75 S N 0.660 116.545 115.700 0.308 0.000 2.549 75 S HA 0.316 4.706 4.470 -0.133 0.000 0.286 75 S C 1.303 175.990 174.600 0.146 0.000 1.314 75 S CA 0.800 59.063 58.200 0.106 0.000 1.062 75 S CB 0.380 63.438 63.200 -0.236 0.000 0.865 75 S HN 0.991 nan 8.310 nan 0.000 0.498 76 G N 2.677 111.540 108.800 0.105 0.000 2.179 76 G HA2 -0.183 3.697 3.960 -0.133 0.000 0.260 76 G HA3 -0.183 3.697 3.960 -0.133 0.000 0.260 76 G C 0.408 175.379 174.900 0.117 0.000 0.977 76 G CA 0.274 45.453 45.100 0.132 0.000 0.641 76 G HN 1.377 nan 8.290 nan 0.000 0.533 77 A N 0.404 123.289 122.820 0.108 0.000 2.310 77 A HA 0.674 4.914 4.320 -0.133 0.000 0.260 77 A C 1.501 179.089 177.584 0.006 0.000 1.112 77 A CA 0.811 52.871 52.037 0.038 0.000 0.804 77 A CB -0.193 18.825 19.000 0.031 0.000 1.081 77 A HN 1.938 nan 8.150 nan 0.000 0.499 78 G N -1.161 107.622 108.800 -0.028 0.000 2.101 78 G HA2 0.458 4.338 3.960 -0.133 0.000 0.262 78 G HA3 0.458 4.338 3.960 -0.133 0.000 0.262 78 G C 1.227 176.104 174.900 -0.038 0.000 1.041 78 G CA 0.675 45.753 45.100 -0.037 0.000 1.002 78 G HN 2.363 nan 8.290 nan 0.000 0.403 79 G N 2.253 111.033 108.800 -0.034 0.000 2.175 79 G HA2 -0.244 3.636 3.960 -0.133 0.000 0.244 79 G HA3 -0.244 3.636 3.960 -0.133 0.000 0.244 79 G C 0.617 175.486 174.900 -0.052 0.000 0.982 79 G CA 0.381 45.454 45.100 -0.044 0.000 0.641 79 G HN 0.885 nan 8.290 nan 0.000 0.527 80 R N 0.413 120.888 120.500 -0.043 0.000 2.758 80 R HA 0.500 4.760 4.340 -0.133 0.000 0.265 80 R C -0.525 175.717 176.300 -0.097 0.000 1.016 80 R CA -0.951 55.107 56.100 -0.070 0.000 1.040 80 R CB 0.716 30.998 30.300 -0.030 0.000 1.152 80 R HN 0.127 nan 8.270 nan 0.000 0.503 81 D N 1.771 122.040 120.400 -0.218 0.000 2.363 81 D HA 0.111 4.671 4.640 -0.133 0.000 0.240 81 D C -2.092 174.163 176.300 -0.076 0.000 1.236 81 D CA -1.218 52.601 54.000 -0.301 0.000 0.927 81 D CB 0.101 40.328 40.800 -0.954 0.000 1.150 81 D HN 0.130 nan 8.370 nan 0.000 0.458 82 P HA 0.008 nan 4.420 nan 0.000 0.270 82 P C -0.046 177.425 177.300 0.286 0.000 1.223 82 P CA -0.623 62.609 63.100 0.220 0.000 0.785 82 P CB 0.366 32.258 31.700 0.319 0.000 0.923 83 L N 2.500 123.779 121.223 0.093 0.000 2.640 83 L HA -0.026 4.234 4.340 -0.133 0.000 0.280 83 L C -0.276 176.597 176.870 0.005 0.000 1.229 83 L CA 0.500 55.239 54.840 -0.168 0.000 0.919 83 L CB -1.129 40.686 42.059 -0.406 0.000 1.168 83 L HN 0.188 nan 8.230 nan 0.000 0.496 84 F N 6.880 126.601 119.950 -0.383 0.000 2.605 84 F HA 0.356 4.801 4.527 -0.136 0.000 0.352 84 F C -0.378 175.490 175.800 0.113 0.000 1.236 84 F CA -0.784 57.117 58.000 -0.165 0.000 1.267 84 F CB -0.323 38.524 39.000 -0.255 0.000 1.632 84 F HN 0.317 nan 8.300 nan 0.000 0.639 85 L N 4.594 125.786 121.223 -0.053 0.000 2.290 85 L HA 0.356 4.616 4.340 -0.133 0.000 0.284 85 L C 1.512 178.243 176.870 -0.231 0.000 1.078 85 L CA -0.400 54.376 54.840 -0.108 0.000 0.815 85 L CB 1.235 43.240 42.059 -0.089 0.000 1.162 85 L HN 0.542 nan 8.230 nan 0.000 0.435 86 A N 4.292 126.949 122.820 -0.271 0.000 1.940 86 A HA -0.193 4.047 4.320 -0.133 0.000 0.219 86 A C 2.164 179.656 177.584 -0.153 0.000 1.176 86 A CA 1.826 53.708 52.037 -0.258 0.000 0.631 86 A CB -0.397 18.505 19.000 -0.165 0.000 0.814 86 A HN 0.924 nan 8.150 nan 0.000 0.446 87 K N -0.917 119.405 120.400 -0.131 0.000 2.209 87 K HA -0.150 4.089 4.320 -0.133 0.000 0.204 87 K C 0.705 177.205 176.600 -0.167 0.000 1.048 87 K CA 1.573 57.790 56.287 -0.116 0.000 0.940 87 K CB -0.291 32.152 32.500 -0.095 0.000 0.729 87 K HN 0.261 nan 8.250 nan 0.000 0.451 88 D N 0.265 120.510 120.400 -0.258 0.000 2.194 88 D HA -0.017 4.543 4.640 -0.133 0.000 0.204 88 D C 1.294 177.228 176.300 -0.610 0.000 0.964 88 D CA 0.930 54.643 54.000 -0.478 0.000 0.846 88 D CB -0.023 40.357 40.800 -0.699 0.000 0.962 88 D HN 0.295 nan 8.370 nan 0.000 0.490 89 F N -0.065 119.802 119.950 -0.138 0.000 2.717 89 F HA 0.300 4.745 4.527 -0.137 0.000 0.295 89 F C 2.098 177.882 175.800 -0.026 0.000 1.117 89 F CA -0.251 57.714 58.000 -0.059 0.000 1.361 89 F CB 0.201 39.179 39.000 -0.036 0.000 1.112 89 F HN -0.170 nan 8.300 nan 0.000 0.594 90 I N 1.249 121.855 120.570 0.059 0.000 2.226 90 I HA -0.193 3.897 4.170 -0.133 0.000 0.245 90 I C -0.618 175.525 176.117 0.044 0.000 1.100 90 I CA 1.323 62.653 61.300 0.049 0.000 1.374 90 I CB -1.336 36.667 38.000 0.005 0.000 1.057 90 I HN 0.013 nan 8.210 nan 0.000 0.413 91 P HA -0.107 nan 4.420 nan 0.000 0.218 91 P C 1.933 179.254 177.300 0.035 0.000 1.149 91 P CA 1.088 64.191 63.100 0.004 0.000 0.817 91 P CB 0.028 31.708 31.700 -0.033 0.000 0.785 92 V N -0.181 119.770 119.914 0.062 0.000 2.270 92 V HA -0.226 3.814 4.120 -0.133 0.000 0.245 92 V C 2.384 178.553 176.094 0.126 0.000 1.043 92 V CA 1.653 64.019 62.300 0.110 0.000 1.014 92 V CB -1.050 30.894 31.823 0.202 0.000 0.645 92 V HN 0.031 nan 8.190 nan 0.000 0.447 93 I N -0.168 120.489 120.570 0.144 0.000 2.179 93 I HA -0.254 3.836 4.170 -0.133 0.000 0.242 93 I C 2.550 178.723 176.117 0.094 0.000 1.088 93 I CA 1.731 63.108 61.300 0.130 0.000 1.357 93 I CB -0.511 37.568 38.000 0.131 0.000 1.051 93 I HN 0.389 nan 8.210 nan 0.000 0.409 94 E N 0.955 121.198 120.200 0.071 0.000 2.051 94 E HA -0.226 4.044 4.350 -0.133 0.000 0.192 94 E C 2.193 178.823 176.600 0.050 0.000 0.991 94 E CA 1.215 57.645 56.400 0.051 0.000 0.799 94 E CB -0.034 29.687 29.700 0.034 0.000 0.748 94 E HN 0.456 nan 8.360 nan 0.000 0.449 95 K N 0.115 120.545 120.400 0.050 0.000 2.137 95 K HA -0.039 4.201 4.320 -0.133 0.000 0.202 95 K C 1.872 178.505 176.600 0.056 0.000 1.052 95 K CA 0.749 57.063 56.287 0.044 0.000 0.961 95 K CB 0.264 32.784 32.500 0.034 0.000 0.741 95 K HN 0.049 nan 8.250 nan 0.000 0.452 96 E N -0.047 120.197 120.200 0.073 0.000 2.340 96 E HA 0.097 4.367 4.350 -0.133 0.000 0.198 96 E C 1.877 178.542 176.600 0.108 0.000 0.961 96 E CA 0.490 56.938 56.400 0.081 0.000 0.905 96 E CB 0.565 30.316 29.700 0.086 0.000 0.884 96 E HN 0.269 nan 8.360 nan 0.000 0.491 97 I N 0.497 121.146 120.570 0.132 0.000 3.300 97 I HA 0.086 4.176 4.170 -0.133 0.000 0.279 97 I C 2.411 178.630 176.117 0.171 0.000 1.172 97 I CA 0.515 61.931 61.300 0.194 0.000 1.431 97 I CB -0.161 37.965 38.000 0.210 0.000 1.240 97 I HN -0.097 nan 8.210 nan 0.000 0.453 98 A N 2.328 125.213 122.820 0.108 0.000 1.892 98 A HA -0.129 4.111 4.320 -0.133 0.000 0.218 98 A C -0.190 177.441 177.584 0.079 0.000 1.188 98 A CA 2.005 54.087 52.037 0.076 0.000 0.631 98 A CB -2.033 16.999 19.000 0.054 0.000 0.822 98 A HN 0.266 nan 8.150 nan 0.000 0.447 99 P HA -0.096 nan 4.420 nan 0.000 0.222 99 P C 0.850 178.204 177.300 0.090 0.000 1.147 99 P CA 1.236 64.377 63.100 0.069 0.000 0.790 99 P CB -0.036 31.698 31.700 0.056 0.000 0.780 100 K N -1.207 119.276 120.400 0.138 0.000 2.426 100 K HA 0.152 4.392 4.320 -0.133 0.000 0.193 100 K C 1.578 178.330 176.600 0.253 0.000 1.028 100 K CA 0.409 56.808 56.287 0.188 0.000 1.047 100 K CB -0.072 32.561 32.500 0.222 0.000 0.821 100 K HN 0.208 nan 8.250 nan 0.000 0.513 101 L N 0.464 121.787 121.223 0.167 0.000 2.425 101 L HA 0.191 4.451 4.340 -0.133 0.000 0.215 101 L C 0.692 177.590 176.870 0.048 0.000 1.065 101 L CA -0.043 54.843 54.840 0.076 0.000 0.842 101 L CB 0.305 42.342 42.059 -0.036 0.000 1.033 101 L HN 0.039 nan 8.230 nan 0.000 0.474 102 I N 1.002 121.601 120.570 0.048 0.000 2.517 102 I HA 0.093 4.183 4.170 -0.133 0.000 0.285 102 I C 1.264 177.405 176.117 0.039 0.000 1.106 102 I CA 0.736 62.057 61.300 0.034 0.000 1.402 102 I CB 0.329 38.347 38.000 0.031 0.000 1.399 102 I HN 0.373 nan 8.210 nan 0.000 0.535 103 G N 4.522 113.341 108.800 0.032 0.000 2.175 103 G HA2 -0.266 3.614 3.960 -0.133 0.000 0.244 103 G HA3 -0.266 3.614 3.960 -0.133 0.000 0.244 103 G C 0.352 175.275 174.900 0.038 0.000 0.982 103 G CA -0.446 44.673 45.100 0.032 0.000 0.641 103 G HN 0.561 nan 8.290 nan 0.000 0.527 104 R N 1.054 121.582 120.500 0.047 0.000 2.438 104 R HA 0.538 4.797 4.340 -0.133 0.000 0.287 104 R C 0.405 176.732 176.300 0.044 0.000 1.077 104 R CA -0.366 55.768 56.100 0.058 0.000 1.034 104 R CB 0.544 30.894 30.300 0.083 0.000 0.993 104 R HN 0.333 nan 8.270 nan 0.000 0.459 105 E N 3.282 123.509 120.200 0.045 0.000 2.344 105 E HA 0.090 4.360 4.350 -0.133 0.000 0.270 105 E C -0.716 175.909 176.600 0.042 0.000 1.021 105 E CA 0.063 56.486 56.400 0.038 0.000 0.887 105 E CB 0.347 30.068 29.700 0.036 0.000 0.997 105 E HN 0.512 nan 8.360 nan 0.000 0.429 106 I N 5.313 125.905 120.570 0.036 0.000 2.337 106 I HA 0.142 4.232 4.170 -0.133 0.000 0.291 106 I C 1.022 177.166 176.117 0.045 0.000 1.046 106 I CA 0.219 61.544 61.300 0.042 0.000 1.324 106 I CB 0.915 38.938 38.000 0.037 0.000 1.409 106 I HN 0.796 nan 8.210 nan 0.000 0.494 107 T N 2.437 117.023 114.554 0.053 0.000 2.312 107 T HA 0.348 4.617 4.350 -0.133 0.000 0.175 107 T C 0.442 175.181 174.700 0.065 0.000 0.727 107 T CA -0.512 61.618 62.100 0.049 0.000 1.333 107 T CB 0.148 69.040 68.868 0.040 0.000 2.928 107 T HN 0.268 nan 8.240 nan 0.000 0.403 108 N N 0.676 119.416 118.700 0.065 0.000 2.456 108 N HA 0.437 5.097 4.740 -0.133 0.000 0.296 108 N C 0.043 175.630 175.510 0.130 0.000 1.102 108 N CA -0.718 52.386 53.050 0.090 0.000 0.924 108 N CB 1.643 40.159 38.487 0.049 0.000 1.186 108 N HN 0.409 nan 8.380 nan 0.000 0.492 109 F N 2.549 122.530 119.950 0.051 0.000 2.113 109 F HA -0.073 4.384 4.527 -0.118 0.000 0.297 109 F C 2.219 178.080 175.800 0.101 0.000 1.103 109 F CA 1.604 59.651 58.000 0.078 0.000 1.248 109 F CB 0.107 39.170 39.000 0.105 0.000 0.999 109 F HN 0.504 nan 8.300 nan 0.000 0.475 110 K N 0.654 120.967 120.400 -0.145 0.000 2.020 110 K HA -0.114 4.126 4.320 -0.133 0.000 0.212 110 K C -1.438 175.031 176.600 -0.219 0.000 1.050 110 K CA 0.905 57.042 56.287 -0.250 0.000 0.929 110 K CB -1.528 30.891 32.500 -0.134 0.000 0.714 110 K HN 0.219 nan 8.250 nan 0.000 0.443 114 E N 0.624 120.766 120.200 -0.097 0.000 2.077 114 E HA -0.205 4.065 4.350 -0.133 0.000 0.193 114 E C 1.782 178.370 176.600 -0.020 0.000 0.989 114 E CA 1.332 57.711 56.400 -0.035 0.000 0.800 114 E CB -0.063 29.615 29.700 -0.037 0.000 0.746 114 E HN 0.739 nan 8.360 nan 0.000 0.452 115 E N 0.201 120.383 120.200 -0.029 0.000 2.049 115 E HA -0.222 4.048 4.350 -0.133 0.000 0.198 115 E C 1.726 178.204 176.600 -0.203 0.000 1.007 115 E CA 1.316 57.641 56.400 -0.125 0.000 0.809 115 E CB -0.105 29.493 29.700 -0.171 0.000 0.749 115 E HN 0.192 nan 8.360 nan 0.000 0.450 116 F N 0.679 120.616 119.950 -0.022 0.000 2.259 116 F HA -0.053 4.475 4.527 0.003 0.000 0.298 116 F C 2.156 177.961 175.800 0.008 0.000 1.088 116 F CA 1.249 59.250 58.000 0.001 0.000 1.358 116 F CB -0.184 38.821 39.000 0.008 0.000 1.040 116 F HN 0.128 nan 8.300 nan 0.000 0.505 117 D N -0.055 120.421 120.400 0.127 0.000 2.178 117 D HA -0.091 4.469 4.640 -0.133 0.000 0.202 117 D C 0.828 177.150 176.300 0.036 0.000 0.974 117 D CA 1.108 55.156 54.000 0.080 0.000 0.841 117 D CB 0.134 40.970 40.800 0.060 0.000 0.953 117 D HN 0.119 nan 8.370 nan 0.000 0.478 121 V N 2.258 122.189 119.914 0.029 0.000 2.623 121 V HA 0.541 4.581 4.120 -0.133 0.000 0.304 121 V C -0.305 175.809 176.094 0.033 0.000 1.054 121 V CA -1.006 61.316 62.300 0.037 0.000 0.882 121 V CB 1.537 33.397 31.823 0.061 0.000 1.002 121 V HN 1.119 nan 8.190 nan 0.000 0.424 122 N N 3.537 122.252 118.700 0.025 0.000 2.716 122 N HA -0.228 4.432 4.740 -0.133 0.000 0.250 122 N C 1.266 176.786 175.510 0.017 0.000 1.033 122 N CA 1.646 54.708 53.050 0.020 0.000 0.727 122 N CB -1.039 37.463 38.487 0.025 0.000 0.950 122 N HN 1.658 nan 8.380 nan 0.000 0.541 123 G N -1.558 107.250 108.800 0.013 0.000 2.196 123 G HA2 -0.364 3.516 3.960 -0.133 0.000 0.268 123 G HA3 -0.364 3.516 3.960 -0.133 0.000 0.268 123 G C -0.002 174.906 174.900 0.013 0.000 0.975 123 G CA 0.624 45.730 45.100 0.009 0.000 0.648 123 G HN 0.564 nan 8.290 nan 0.000 0.538 124 N N 0.030 118.743 118.700 0.022 0.000 2.405 124 N HA 0.477 5.137 4.740 -0.133 0.000 0.299 124 N C 0.396 175.926 175.510 0.033 0.000 1.075 124 N CA -0.667 52.400 53.050 0.028 0.000 0.884 124 N CB 1.122 39.633 38.487 0.040 0.000 1.194 124 N HN 0.306 nan 8.380 nan 0.000 0.491 125 R N 0.648 121.162 120.500 0.024 0.000 2.734 125 R HA 0.225 4.485 4.340 -0.133 0.000 0.266 125 R C 0.195 176.524 176.300 0.048 0.000 1.044 125 R CA -0.262 55.853 56.100 0.025 0.000 1.128 125 R CB 0.534 30.837 30.300 0.006 0.000 1.010 125 R HN 0.415 nan 8.270 nan 0.000 0.461 126 L N 2.349 123.608 121.223 0.060 0.000 2.439 126 L HA 0.062 4.322 4.340 -0.133 0.000 0.269 126 L C 1.044 177.960 176.870 0.077 0.000 1.179 126 L CA -0.205 54.695 54.840 0.100 0.000 0.828 126 L CB 0.315 42.442 42.059 0.114 0.000 1.106 126 L HN 0.524 nan 8.230 nan 0.000 0.467 127 H N 1.597 120.656 119.070 -0.017 0.000 3.064 127 H HA -0.084 4.391 4.556 -0.136 0.000 0.329 127 H C 1.056 176.275 175.328 -0.181 0.000 1.020 127 H CA 0.748 56.709 56.048 -0.144 0.000 1.402 127 H CB 1.211 30.756 29.762 -0.362 0.000 1.379 127 H HN 0.836 nan 8.280 nan 0.000 0.594 128 T N 1.750 116.218 114.554 -0.143 0.000 2.737 128 T HA -0.190 4.079 4.350 -0.133 0.000 0.269 128 T C 2.106 176.773 174.700 -0.055 0.000 1.040 128 T CA 1.294 63.340 62.100 -0.090 0.000 1.142 128 T CB -0.424 68.336 68.868 -0.180 0.000 0.861 128 T HN 0.570 nan 8.240 nan 0.000 0.456 129 A N 1.456 124.232 122.820 -0.075 0.000 1.933 129 A HA 0.121 4.361 4.320 -0.133 0.000 0.218 129 A C 2.419 179.813 177.584 -0.317 0.000 1.175 129 A CA 1.354 53.080 52.037 -0.519 0.000 0.628 129 A CB -0.801 17.151 19.000 -1.747 0.000 0.814 129 A HN 0.606 nan 8.150 nan 0.000 0.444 130 I N -0.823 119.613 120.570 -0.224 0.000 2.142 130 I HA -0.283 3.807 4.170 -0.133 0.000 0.240 130 I C 2.773 178.935 176.117 0.074 0.000 1.078 130 I CA 1.409 62.715 61.300 0.011 0.000 1.343 130 I CB -0.384 37.673 38.000 0.095 0.000 1.046 130 I HN 0.300 nan 8.210 nan 0.000 0.405 131 R N -0.330 120.219 120.500 0.082 0.000 2.091 131 R HA -0.246 4.014 4.340 -0.133 0.000 0.238 131 R C 2.399 178.789 176.300 0.150 0.000 1.136 131 R CA 1.817 57.985 56.100 0.114 0.000 0.959 131 R CB -0.733 29.622 30.300 0.091 0.000 0.856 131 R HN 0.317 nan 8.270 nan 0.000 0.437 132 Y N 0.943 121.228 120.300 -0.025 0.000 2.081 132 Y HA -0.197 4.271 4.550 -0.135 0.000 0.280 132 Y C 2.403 178.299 175.900 -0.008 0.000 1.163 132 Y CA 1.723 59.807 58.100 -0.027 0.000 1.135 132 Y CB -0.816 37.600 38.460 -0.075 0.000 0.970 132 Y HN 0.067 nan 8.280 nan 0.000 0.498 133 G N -0.413 108.404 108.800 0.028 0.000 2.396 133 G HA2 -0.149 3.731 3.960 -0.133 0.000 0.214 133 G HA3 -0.149 3.731 3.960 -0.133 0.000 0.214 133 G C 1.582 176.471 174.900 -0.017 0.000 1.166 133 G CA 0.817 45.892 45.100 -0.042 0.000 0.793 133 G HN 0.332 nan 8.290 nan 0.000 0.533 134 I N 2.421 123.007 120.570 0.026 0.000 2.252 134 I HA -0.120 3.970 4.170 -0.133 0.000 0.245 134 I C 3.126 179.239 176.117 -0.007 0.000 1.102 134 I CA 1.933 63.233 61.300 -0.001 0.000 1.385 134 I CB -1.398 36.616 38.000 0.023 0.000 1.064 134 I HN 0.322 nan 8.210 nan 0.000 0.414 135 T N -1.551 113.033 114.554 0.049 0.000 2.904 135 T HA -0.162 4.108 4.350 -0.133 0.000 0.267 135 T C 1.776 176.562 174.700 0.144 0.000 1.059 135 T CA 0.848 63.029 62.100 0.134 0.000 1.137 135 T CB -0.388 68.594 68.868 0.191 0.000 0.879 135 T HN 0.354 nan 8.240 nan 0.000 0.467 136 Q N 1.237 121.028 119.800 -0.016 0.000 2.050 136 Q HA 0.058 4.318 4.340 -0.133 0.000 0.202 136 Q C 2.860 178.823 176.000 -0.062 0.000 0.980 136 Q CA 1.535 57.277 55.803 -0.102 0.000 0.840 136 Q CB -0.541 28.057 28.738 -0.233 0.000 0.898 136 Q HN 0.702 nan 8.270 nan 0.000 0.424 137 A N 0.986 123.781 122.820 -0.041 0.000 1.908 137 A HA -0.217 4.023 4.320 -0.133 0.000 0.218 137 A C 2.071 179.657 177.584 0.003 0.000 1.181 137 A CA 1.415 53.442 52.037 -0.016 0.000 0.627 137 A CB -0.794 18.200 19.000 -0.009 0.000 0.818 137 A HN 0.335 nan 8.150 nan 0.000 0.445 138 I N -0.915 119.671 120.570 0.027 0.000 2.127 138 I HA -0.265 3.825 4.170 -0.133 0.000 0.241 138 I C 2.447 178.675 176.117 0.185 0.000 1.075 138 I CA 1.460 62.814 61.300 0.089 0.000 1.334 138 I CB -0.405 37.651 38.000 0.093 0.000 1.040 138 I HN 0.412 nan 8.210 nan 0.000 0.405 139 L N 1.115 122.458 121.223 0.200 0.000 2.013 139 L HA -0.292 3.967 4.340 -0.133 0.000 0.212 139 L C 2.066 178.896 176.870 -0.068 0.000 1.073 139 L CA 2.145 56.940 54.840 -0.074 0.000 0.753 139 L CB -0.894 40.908 42.059 -0.428 0.000 0.890 139 L HN 0.225 nan 8.230 nan 0.000 0.432 140 D N -0.644 119.725 120.400 -0.052 0.000 2.104 140 D HA -0.190 4.370 4.640 -0.133 0.000 0.194 140 D C 2.130 178.427 176.300 -0.004 0.000 0.994 140 D CA 1.528 55.505 54.000 -0.037 0.000 0.830 140 D CB -0.090 40.691 40.800 -0.031 0.000 0.959 140 D HN 0.477 nan 8.370 nan 0.000 0.452 141 A N -0.108 122.721 122.820 0.015 0.000 1.908 141 A HA -0.142 4.097 4.320 -0.133 0.000 0.218 141 A C 2.586 180.190 177.584 0.034 0.000 1.181 141 A CA 1.817 53.867 52.037 0.023 0.000 0.627 141 A CB -0.812 18.200 19.000 0.021 0.000 0.818 141 A HN 0.213 nan 8.150 nan 0.000 0.445 142 V N -0.213 119.735 119.914 0.056 0.000 2.358 142 V HA -0.214 3.826 4.120 -0.133 0.000 0.246 142 V C 3.049 179.162 176.094 0.032 0.000 1.047 142 V CA 1.826 64.165 62.300 0.066 0.000 1.035 142 V CB -1.320 30.581 31.823 0.130 0.000 0.658 142 V HN 0.620 nan 8.190 nan 0.000 0.452 143 A N -0.060 122.763 122.820 0.005 0.000 1.883 143 A HA -0.269 3.971 4.320 -0.133 0.000 0.217 143 A C 2.300 179.884 177.584 -0.000 0.000 1.186 143 A CA 2.181 54.213 52.037 -0.010 0.000 0.624 143 A CB -0.471 18.508 19.000 -0.036 0.000 0.822 143 A HN 0.538 nan 8.150 nan 0.000 0.444 144 K N -1.069 119.333 120.400 0.002 0.000 2.148 144 K HA -0.057 4.182 4.320 -0.133 0.000 0.204 144 K C 2.002 178.608 176.600 0.010 0.000 1.050 144 K CA 1.531 57.822 56.287 0.006 0.000 0.942 144 K CB -0.235 32.269 32.500 0.007 0.000 0.724 144 K HN 0.489 nan 8.250 nan 0.000 0.446 145 T N 0.698 115.261 114.554 0.016 0.000 2.857 145 T HA -0.058 4.212 4.350 -0.133 0.000 0.266 145 T C 1.641 176.352 174.700 0.017 0.000 1.048 145 T CA 1.031 63.142 62.100 0.018 0.000 1.139 145 T CB -0.008 68.875 68.868 0.025 0.000 0.874 145 T HN 0.202 nan 8.240 nan 0.000 0.455 146 R N 0.626 121.136 120.500 0.018 0.000 2.275 146 R HA 0.108 4.368 4.340 -0.133 0.000 0.199 146 R C 0.064 176.371 176.300 0.011 0.000 0.989 146 R CA 0.134 56.243 56.100 0.016 0.000 1.016 146 R CB 0.181 30.493 30.300 0.020 0.000 0.918 146 R HN 0.079 nan 8.270 nan 0.000 0.473 147 K N 0.216 120.621 120.400 0.008 0.000 3.150 147 K HA -0.123 4.116 4.320 -0.133 0.000 0.267 147 K C -0.259 176.343 176.600 0.003 0.000 1.028 147 K CA 1.009 57.299 56.287 0.005 0.000 0.753 147 K CB -2.417 30.086 32.500 0.006 0.000 1.288 147 K HN 0.305 nan 8.250 nan 0.000 0.473 148 V N -3.916 115.999 119.914 0.001 0.000 3.156 148 V HA 0.728 4.768 4.120 -0.133 0.000 0.311 148 V C 0.931 177.019 176.094 -0.010 0.000 1.208 148 V CA -0.282 62.016 62.300 -0.002 0.000 1.063 148 V CB 1.920 33.744 31.823 0.002 0.000 1.098 148 V HN 0.333 nan 8.190 nan 0.000 0.452 152 E N 0.482 120.672 120.200 -0.017 0.000 2.106 152 E HA -0.067 4.203 4.350 -0.133 0.000 0.192 152 E C 1.799 178.405 176.600 0.010 0.000 0.984 152 E CA 1.460 57.861 56.400 0.001 0.000 0.806 152 E CB -0.097 29.604 29.700 0.001 0.000 0.750 152 E HN 0.398 nan 8.360 nan 0.000 0.458 153 V N 1.720 121.629 119.914 -0.008 0.000 2.255 153 V HA -0.277 3.763 4.120 -0.133 0.000 0.247 153 V C 2.232 178.356 176.094 0.051 0.000 1.051 153 V CA 1.343 63.649 62.300 0.009 0.000 1.018 153 V CB -0.384 31.419 31.823 -0.034 0.000 0.641 153 V HN 0.307 nan 8.190 nan 0.000 0.445 154 I N -0.091 120.482 120.570 0.005 0.000 2.226 154 I HA -0.182 3.908 4.170 -0.133 0.000 0.245 154 I C 2.637 178.870 176.117 0.193 0.000 1.100 154 I CA 1.570 62.933 61.300 0.106 0.000 1.374 154 I CB -1.320 36.651 38.000 -0.047 0.000 1.057 154 I HN 0.348 nan 8.210 nan 0.000 0.413 155 R N 1.430 121.988 120.500 0.098 0.000 2.073 155 R HA -0.190 4.070 4.340 -0.133 0.000 0.234 155 R C 1.680 178.038 176.300 0.097 0.000 1.134 155 R CA 1.881 58.036 56.100 0.092 0.000 0.952 155 R CB -0.487 29.843 30.300 0.051 0.000 0.850 155 R HN 0.308 nan 8.270 nan 0.000 0.433 156 D N 0.669 121.115 120.400 0.077 0.000 2.123 156 D HA -0.150 4.409 4.640 -0.133 0.000 0.196 156 D C 1.754 178.085 176.300 0.053 0.000 0.992 156 D CA 1.380 55.415 54.000 0.058 0.000 0.833 156 D CB -0.106 40.722 40.800 0.048 0.000 0.954 156 D HN 0.490 nan 8.370 nan 0.000 0.455 157 E N -1.451 118.798 120.200 0.081 0.000 2.318 157 E HA -0.039 4.231 4.350 -0.133 0.000 0.193 157 E C 1.094 177.564 176.600 -0.217 0.000 0.998 157 E CA 0.421 56.795 56.400 -0.043 0.000 0.859 157 E CB 0.268 29.972 29.700 0.006 0.000 0.812 157 E HN 0.386 nan 8.360 nan 0.000 0.492 158 Y N -1.104 119.244 120.300 0.080 0.000 2.512 158 Y HA 0.226 4.694 4.550 -0.137 0.000 0.268 158 Y C 0.953 176.889 175.900 0.060 0.000 1.102 158 Y CA -0.147 58.000 58.100 0.079 0.000 1.261 158 Y CB 0.861 39.377 38.460 0.094 0.000 1.250 158 Y HN -0.129 nan 8.280 nan 0.000 0.506 159 N N 0.833 119.646 118.700 0.188 0.000 2.679 159 N HA 0.213 4.873 4.740 -0.133 0.000 0.302 159 N C -3.224 172.331 175.510 0.075 0.000 1.941 159 N CA -2.214 50.906 53.050 0.116 0.000 0.875 159 N CB 0.653 39.205 38.487 0.108 0.000 1.278 159 N HN -0.109 nan 8.380 nan 0.000 0.490 160 P HA 0.207 nan 4.420 nan 0.000 0.268 160 P C 0.888 178.208 177.300 0.033 0.000 1.204 160 P CA 0.715 63.840 63.100 0.041 0.000 0.768 160 P CB 0.825 32.541 31.700 0.027 0.000 0.842 161 G N 1.452 110.269 108.800 0.028 0.000 2.225 161 G HA2 -0.207 3.673 3.960 -0.133 0.000 0.254 161 G HA3 -0.207 3.673 3.960 -0.133 0.000 0.254 161 G C 0.410 175.324 174.900 0.023 0.000 0.988 161 G CA 0.180 45.294 45.100 0.023 0.000 0.625 161 G HN 0.893 nan 8.290 nan 0.000 0.527 162 A N 0.162 123.000 122.820 0.029 0.000 2.304 162 A HA 0.662 4.902 4.320 -0.133 0.000 0.271 162 A C 0.423 178.022 177.584 0.024 0.000 1.091 162 A CA 0.093 52.147 52.037 0.028 0.000 0.812 162 A CB 0.382 19.402 19.000 0.035 0.000 1.056 162 A HN 0.501 nan 8.150 nan 0.000 0.489 163 E N -0.027 120.186 120.200 0.020 0.000 2.373 163 E HA 0.345 4.615 4.350 -0.133 0.000 0.263 163 E C -0.988 175.624 176.600 0.019 0.000 1.073 163 E CA 0.108 56.519 56.400 0.018 0.000 0.894 163 E CB 0.871 30.580 29.700 0.015 0.000 1.008 163 E HN 0.503 nan 8.360 nan 0.000 0.420 164 I N 3.063 123.643 120.570 0.017 0.000 2.354 164 I HA 0.230 4.320 4.170 -0.133 0.000 0.286 164 I C -0.054 176.072 176.117 0.015 0.000 1.007 164 I CA -0.493 60.816 61.300 0.016 0.000 1.167 164 I CB 0.631 38.638 38.000 0.012 0.000 1.320 164 I HN 0.345 nan 8.210 nan 0.000 0.458 165 N N 3.562 122.272 118.700 0.017 0.000 2.545 165 N HA 0.621 5.281 4.740 -0.133 0.000 0.289 165 N C -0.385 175.137 175.510 0.021 0.000 1.279 165 N CA -0.649 52.412 53.050 0.018 0.000 0.824 165 N CB 1.922 40.420 38.487 0.018 0.000 1.395 165 N HN 0.560 nan 8.380 nan 0.000 0.526 166 A N 0.278 123.111 122.820 0.022 0.000 2.483 166 A HA 0.348 4.588 4.320 -0.133 0.000 0.238 166 A C -0.010 177.595 177.584 0.034 0.000 1.070 166 A CA 0.054 52.107 52.037 0.028 0.000 0.770 166 A CB 0.117 19.134 19.000 0.029 0.000 1.008 166 A HN 0.333 nan 8.150 nan 0.000 0.497 167 V N 3.386 123.325 119.914 0.041 0.000 2.769 167 V HA 0.388 4.428 4.120 -0.133 0.000 0.312 167 V C -2.218 173.914 176.094 0.063 0.000 1.061 167 V CA -1.487 60.844 62.300 0.052 0.000 0.931 167 V CB 1.699 33.556 31.823 0.057 0.000 1.010 167 V HN 0.845 nan 8.190 nan 0.000 0.433 168 P HA 0.134 nan 4.420 nan 0.000 0.266 168 P C -0.949 176.414 177.300 0.105 0.000 1.195 168 P CA 0.075 63.224 63.100 0.082 0.000 0.768 168 P CB 0.420 32.163 31.700 0.071 0.000 0.838 169 V N 4.637 124.622 119.914 0.118 0.000 2.370 169 V HA 0.303 4.343 4.120 -0.133 0.000 0.283 169 V C -0.326 175.888 176.094 0.199 0.000 1.023 169 V CA -0.469 61.914 62.300 0.139 0.000 0.857 169 V CB 0.745 32.627 31.823 0.098 0.000 0.985 169 V HN 0.382 nan 8.190 nan 0.000 0.443 170 F N 5.123 125.080 119.950 0.012 0.000 2.410 170 F HA 0.781 5.227 4.527 -0.134 0.000 0.349 170 F C 0.271 176.058 175.800 -0.021 0.000 1.117 170 F CA -1.371 56.607 58.000 -0.036 0.000 1.104 170 F CB 1.072 39.982 39.000 -0.150 0.000 1.122 170 F HN 0.532 nan 8.300 nan 0.000 0.483 171 A N 6.580 129.310 122.820 -0.150 0.000 2.330 171 A HA 0.606 4.846 4.320 -0.133 0.000 0.327 171 A C -1.045 176.214 177.584 -0.540 0.000 1.155 171 A CA -0.738 51.117 52.037 -0.304 0.000 0.803 171 A CB 0.844 19.791 19.000 -0.089 0.000 1.208 171 A HN 0.808 nan 8.150 nan 0.000 0.477 172 Q N 1.047 120.538 119.800 -0.515 0.000 2.282 172 Q HA 0.558 4.818 4.340 -0.133 0.000 0.260 172 Q C 0.213 176.070 176.000 -0.238 0.000 0.964 172 Q CA -0.170 55.367 55.803 -0.443 0.000 0.880 172 Q CB 1.603 29.982 28.738 -0.597 0.000 1.286 172 Q HN 0.670 nan 8.270 nan 0.000 0.445 173 S N 2.116 117.734 115.700 -0.136 0.000 2.503 173 S HA 0.307 4.697 4.470 -0.133 0.000 0.215 173 S C 1.161 175.708 174.600 -0.087 0.000 1.003 173 S CA 0.324 58.477 58.200 -0.078 0.000 0.910 173 S CB -0.413 62.770 63.200 -0.029 0.000 0.790 173 S HN 1.243 nan 8.310 nan 0.000 0.514 174 G N 2.176 110.904 108.800 -0.120 0.000 2.578 174 G HA2 -0.306 3.574 3.960 -0.133 0.000 0.275 174 G HA3 -0.306 3.574 3.960 -0.133 0.000 0.275 174 G C 0.052 174.914 174.900 -0.063 0.000 1.271 174 G CA 0.382 45.425 45.100 -0.095 0.000 0.941 174 G HN 0.339 nan 8.290 nan 0.000 0.564 175 D N 0.536 120.908 120.400 -0.046 0.000 2.350 175 D HA -0.006 4.554 4.640 -0.133 0.000 0.216 175 D C 1.112 177.372 176.300 -0.066 0.000 0.968 175 D CA 1.011 54.976 54.000 -0.060 0.000 0.894 175 D CB -0.045 40.741 40.800 -0.022 0.000 0.909 175 D HN 0.358 nan 8.370 nan 0.000 0.520 176 D N 0.747 121.125 120.400 -0.036 0.000 2.688 176 D HA -0.015 4.545 4.640 -0.133 0.000 0.228 176 D C 1.260 177.524 176.300 -0.059 0.000 1.116 176 D CA -0.187 53.809 54.000 -0.007 0.000 1.023 176 D CB -0.172 40.643 40.800 0.026 0.000 1.100 176 D HN 0.243 nan 8.370 nan 0.000 0.487 177 R N 0.445 120.819 120.500 -0.210 0.000 2.310 177 R HA 0.028 4.288 4.340 -0.133 0.000 0.202 177 R C 0.242 176.269 176.300 -0.454 0.000 0.933 177 R CA 0.451 56.329 56.100 -0.370 0.000 1.054 177 R CB -0.107 29.794 30.300 -0.664 0.000 0.985 177 R HN 0.267 nan 8.270 nan 0.000 0.489 178 Y N 0.190 120.456 120.300 -0.056 0.000 2.569 178 Y HA 0.213 4.683 4.550 -0.133 0.000 0.278 178 Y C 1.598 177.579 175.900 0.134 0.000 1.130 178 Y CA 0.016 58.057 58.100 -0.099 0.000 1.280 178 Y CB 0.078 38.336 38.460 -0.336 0.000 1.379 178 Y HN -0.039 nan 8.280 nan 0.000 0.508 179 D N 0.195 120.742 120.400 0.245 0.000 2.144 179 D HA -0.137 4.423 4.640 -0.133 0.000 0.200 179 D C 1.452 177.833 176.300 0.136 0.000 0.978 179 D CA 1.072 55.180 54.000 0.181 0.000 0.833 179 D CB -0.348 40.526 40.800 0.122 0.000 0.961 179 D HN 0.219 nan 8.370 nan 0.000 0.470 180 N N 0.185 118.944 118.700 0.099 0.000 2.289 180 N HA -0.096 4.564 4.740 -0.133 0.000 0.184 180 N C 1.867 177.429 175.510 0.087 0.000 1.016 180 N CA 0.233 53.322 53.050 0.065 0.000 0.872 180 N CB -0.217 38.283 38.487 0.023 0.000 0.973 180 N HN 0.086 nan 8.380 nan 0.000 0.433 181 V N 1.534 121.537 119.914 0.148 0.000 2.358 181 V HA -0.197 3.843 4.120 -0.133 0.000 0.246 181 V C 1.532 177.714 176.094 0.147 0.000 1.047 181 V CA 1.577 63.980 62.300 0.173 0.000 1.035 181 V CB -0.413 31.598 31.823 0.314 0.000 0.658 181 V HN 0.186 nan 8.190 nan 0.000 0.452 182 D N -0.025 120.482 120.400 0.178 0.000 2.104 182 D HA -0.107 4.453 4.640 -0.133 0.000 0.194 182 D C 1.363 177.702 176.300 0.065 0.000 0.994 182 D CA 0.964 55.034 54.000 0.117 0.000 0.830 182 D CB -0.209 40.670 40.800 0.131 0.000 0.959 182 D HN 0.476 nan 8.370 nan 0.000 0.452 186 I N 2.160 122.681 120.570 -0.081 0.000 2.226 186 I HA -0.213 3.877 4.170 -0.133 0.000 0.245 186 I C 1.702 177.746 176.117 -0.122 0.000 1.100 186 I CA 1.612 62.857 61.300 -0.092 0.000 1.374 186 I CB -0.146 37.830 38.000 -0.040 0.000 1.057 186 I HN 0.148 nan 8.210 nan 0.000 0.413 187 K N 0.816 121.156 120.400 -0.100 0.000 2.417 187 K HA 0.107 4.347 4.320 -0.133 0.000 0.196 187 K C -0.266 176.257 176.600 -0.129 0.000 1.023 187 K CA 0.094 56.327 56.287 -0.090 0.000 1.122 187 K CB 0.144 32.619 32.500 -0.042 0.000 0.850 187 K HN 0.231 nan 8.250 nan 0.000 0.521 188 E N 0.528 120.563 120.200 -0.276 0.000 2.252 188 E HA -0.198 4.072 4.350 -0.133 0.000 0.218 188 E C -0.590 176.027 176.600 0.029 0.000 1.253 188 E CA 0.067 56.201 56.400 -0.443 0.000 0.705 188 E CB -1.170 28.242 29.700 -0.481 0.000 1.172 188 E HN 0.476 nan 8.360 nan 0.000 0.369 189 A N 0.957 123.852 122.820 0.126 0.000 2.565 189 A HA -0.057 4.183 4.320 -0.133 0.000 0.237 189 A C 1.140 178.901 177.584 0.295 0.000 1.053 189 A CA 0.416 52.565 52.037 0.187 0.000 0.755 189 A CB 0.348 19.445 19.000 0.161 0.000 0.980 189 A HN 0.294 nan 8.150 nan 0.000 0.506 190 D N 0.495 121.025 120.400 0.217 0.000 2.183 190 D HA 0.029 4.588 4.640 -0.133 0.000 0.203 190 D C 0.170 176.565 176.300 0.157 0.000 0.969 190 D CA 1.441 55.555 54.000 0.190 0.000 0.842 190 D CB 0.052 40.936 40.800 0.139 0.000 0.957 190 D HN 0.259 nan 8.370 nan 0.000 0.484 191 V N 1.514 121.541 119.914 0.189 0.000 2.808 191 V HA 0.491 4.531 4.120 -0.133 0.000 0.308 191 V C -0.179 176.123 176.094 0.347 0.000 1.099 191 V CA -0.882 61.531 62.300 0.188 0.000 0.920 191 V CB 2.627 34.481 31.823 0.051 0.000 1.014 191 V HN 0.080 nan 8.190 nan 0.000 0.425 192 L N 2.497 123.907 121.223 0.311 0.000 2.720 192 L HA 0.817 5.077 4.340 -0.133 0.000 0.261 192 L C -2.861 174.146 176.870 0.228 0.000 1.046 192 L CA -1.392 53.630 54.840 0.304 0.000 0.886 192 L CB 3.042 45.188 42.059 0.144 0.000 1.493 192 L HN 0.404 nan 8.230 nan 0.000 0.407 193 P HA 0.183 nan 4.420 nan 0.000 0.320 193 P C 0.401 177.829 177.300 0.213 0.000 1.517 193 P CA 0.307 63.508 63.100 0.169 0.000 1.347 193 P CB 0.202 31.965 31.700 0.105 0.000 1.624 194 H N 1.455 120.666 119.070 0.235 0.000 4.823 194 H HA -0.376 4.100 4.556 -0.134 0.000 0.064 194 H C 1.131 176.554 175.328 0.158 0.000 0.599 194 H CA 3.548 59.735 56.048 0.231 0.000 0.956 194 H CB -1.753 28.005 29.762 -0.006 0.000 0.432 194 H HN 0.287 nan 8.280 nan 0.000 0.798 195 A N 0.226 123.191 122.820 0.242 0.000 3.396 195 A HA -0.205 4.035 4.320 -0.133 0.000 0.267 195 A C 1.251 178.850 177.584 0.025 0.000 1.139 195 A CA 1.592 53.636 52.037 0.013 0.000 1.115 195 A CB -2.160 16.772 19.000 -0.114 0.000 1.133 195 A HN 1.556 nan 8.150 nan 0.000 0.920 196 L N -1.157 120.248 121.223 0.304 0.000 3.895 196 L HA -0.179 4.081 4.340 -0.133 0.000 0.511 196 L C -0.107 176.764 176.870 0.002 0.000 1.222 196 L CA 1.123 56.079 54.840 0.193 0.000 0.739 196 L CB -1.000 41.084 42.059 0.040 0.000 1.425 196 L HN 0.563 nan 8.230 nan 0.000 0.817 197 I N 2.411 123.032 120.570 0.085 0.000 2.241 197 I HA 0.180 4.270 4.170 -0.133 0.000 0.294 197 I C 1.154 177.302 176.117 0.053 0.000 1.145 197 I CA 0.212 61.534 61.300 0.036 0.000 1.261 197 I CB -0.143 37.905 38.000 0.081 0.000 1.475 197 I HN 0.626 nan 8.210 nan 0.000 0.533 198 N N 3.568 122.192 118.700 -0.126 0.000 2.338 198 N HA 0.077 4.737 4.740 -0.133 0.000 0.251 198 N C -0.301 175.155 175.510 -0.089 0.000 1.199 198 N CA -0.280 52.636 53.050 -0.224 0.000 0.879 198 N CB 0.396 38.525 38.487 -0.597 0.000 1.159 198 N HN 0.394 nan 8.380 nan 0.000 0.514 199 N N 0.115 118.795 118.700 -0.034 0.000 2.455 199 N HA 0.131 4.791 4.740 -0.133 0.000 0.285 199 N C 0.129 175.637 175.510 -0.004 0.000 1.080 199 N CA -0.299 52.739 53.050 -0.020 0.000 0.932 199 N CB 2.237 40.704 38.487 -0.033 0.000 1.610 199 N HN -0.201 nan 8.380 nan 0.000 0.493 200 V N 3.470 123.383 119.914 -0.002 0.000 2.358 200 V HA -0.142 3.898 4.120 -0.133 0.000 0.246 200 V C 2.048 178.129 176.094 -0.023 0.000 1.047 200 V CA 1.699 63.993 62.300 -0.011 0.000 1.035 200 V CB -0.255 31.554 31.823 -0.024 0.000 0.658 200 V HN 0.662 nan 8.190 nan 0.000 0.452 201 E N 0.226 120.413 120.200 -0.023 0.000 2.001 201 E HA -0.211 4.059 4.350 -0.133 0.000 0.193 201 E C 2.229 178.820 176.600 -0.014 0.000 0.994 201 E CA 1.474 57.860 56.400 -0.023 0.000 0.815 201 E CB -0.214 29.474 29.700 -0.021 0.000 0.770 201 E HN 0.647 nan 8.360 nan 0.000 0.453 202 E N 0.483 120.674 120.200 -0.014 0.000 2.204 202 E HA -0.135 4.135 4.350 -0.133 0.000 0.194 202 E C 1.798 178.392 176.600 -0.010 0.000 0.989 202 E CA 0.885 57.278 56.400 -0.011 0.000 0.824 202 E CB 0.134 29.824 29.700 -0.016 0.000 0.756 202 E HN 0.124 nan 8.360 nan 0.000 0.477 203 K N -0.441 119.952 120.400 -0.011 0.000 2.344 203 K HA 0.089 4.329 4.320 -0.133 0.000 0.200 203 K C 1.858 178.469 176.600 0.018 0.000 1.132 203 K CA -0.068 56.209 56.287 -0.018 0.000 0.935 203 K CB 0.182 32.656 32.500 -0.043 0.000 1.089 203 K HN -0.074 nan 8.250 nan 0.000 0.496 204 L N 0.571 121.815 121.223 0.036 0.000 2.127 204 L HA 0.200 4.460 4.340 -0.133 0.000 0.203 204 L C 0.338 177.247 176.870 0.065 0.000 1.080 204 L CA 1.601 56.486 54.840 0.075 0.000 0.768 204 L CB 0.196 42.294 42.059 0.066 0.000 0.924 204 L HN 0.314 nan 8.230 nan 0.000 0.444 205 G N -1.705 107.105 108.800 0.016 0.000 2.788 205 G HA2 -0.186 3.694 3.960 -0.133 0.000 0.686 205 G HA3 -0.186 3.694 3.960 -0.133 0.000 0.686 205 G C 0.267 175.122 174.900 -0.075 0.000 1.147 205 G CA -0.215 44.882 45.100 -0.005 0.000 0.755 205 G HN 0.185 nan 8.290 nan 0.000 0.634 206 L N 0.197 121.366 121.223 -0.090 0.000 2.127 206 L HA -0.034 4.226 4.340 -0.133 0.000 0.211 206 L C 2.471 179.181 176.870 -0.267 0.000 1.089 206 L CA 1.858 56.605 54.840 -0.154 0.000 0.757 206 L CB -0.291 41.701 42.059 -0.111 0.000 0.899 206 L HN 0.633 nan 8.230 nan 0.000 0.434 207 K N -0.555 119.725 120.400 -0.200 0.000 2.399 207 K HA 0.257 4.497 4.320 -0.133 0.000 0.204 207 K C 0.994 177.497 176.600 -0.161 0.000 1.023 207 K CA 0.544 56.689 56.287 -0.237 0.000 1.127 207 K CB 1.024 33.479 32.500 -0.075 0.000 0.856 207 K HN 0.286 nan 8.250 nan 0.000 0.514 208 G N 2.750 111.452 108.800 -0.163 0.000 2.159 208 G HA2 -0.309 3.571 3.960 -0.133 0.000 0.256 208 G HA3 -0.309 3.571 3.960 -0.133 0.000 0.256 208 G C 0.936 175.978 174.900 0.237 0.000 0.977 208 G CA 0.710 45.770 45.100 -0.066 0.000 0.652 208 G HN 0.493 nan 8.290 nan 0.000 0.531 209 E N 1.080 121.369 120.200 0.148 0.000 2.152 209 E HA -0.077 4.193 4.350 -0.133 0.000 0.192 209 E C 2.026 178.730 176.600 0.174 0.000 0.983 209 E CA 1.362 57.866 56.400 0.173 0.000 0.818 209 E CB -0.385 29.383 29.700 0.113 0.000 0.758 209 E HN 0.580 nan 8.360 nan 0.000 0.467 210 K N 0.315 120.801 120.400 0.144 0.000 2.025 210 K HA -0.069 4.171 4.320 -0.133 0.000 0.207 210 K C 2.323 179.047 176.600 0.207 0.000 1.049 210 K CA 1.127 57.502 56.287 0.147 0.000 0.933 210 K CB -0.263 32.294 32.500 0.095 0.000 0.714 210 K HN 0.050 nan 8.250 nan 0.000 0.438 211 L N 1.621 122.982 121.223 0.230 0.000 2.083 211 L HA -0.134 4.126 4.340 -0.133 0.000 0.209 211 L C 2.062 179.115 176.870 0.304 0.000 1.083 211 L CA 1.284 56.295 54.840 0.285 0.000 0.752 211 L CB -0.568 41.680 42.059 0.316 0.000 0.899 211 L HN 0.096 nan 8.230 nan 0.000 0.433 212 L N 0.005 121.406 121.223 0.296 0.000 2.012 212 L HA -0.252 4.008 4.340 -0.133 0.000 0.210 212 L C 2.537 179.537 176.870 0.216 0.000 1.073 212 L CA 2.354 57.332 54.840 0.230 0.000 0.748 212 L CB -0.943 41.260 42.059 0.241 0.000 0.891 212 L HN 0.590 nan 8.230 nan 0.000 0.431 213 E N -1.903 118.434 120.200 0.228 0.000 2.077 213 E HA -0.306 3.964 4.350 -0.133 0.000 0.193 213 E C 2.265 179.046 176.600 0.302 0.000 0.989 213 E CA 1.352 57.892 56.400 0.232 0.000 0.800 213 E CB -0.424 29.400 29.700 0.207 0.000 0.746 213 E HN 0.629 nan 8.360 nan 0.000 0.452 214 Y N 0.862 121.285 120.300 0.204 0.000 2.181 214 Y HA -0.207 4.263 4.550 -0.134 0.000 0.288 214 Y C 2.088 178.143 175.900 0.257 0.000 1.146 214 Y CA 1.467 59.698 58.100 0.218 0.000 1.164 214 Y CB -0.317 38.194 38.460 0.085 0.000 0.982 214 Y HN -0.092 nan 8.280 nan 0.000 0.515 215 V N 0.832 120.842 119.914 0.160 0.000 2.295 215 V HA -0.339 3.701 4.120 -0.133 0.000 0.246 215 V C 2.272 178.463 176.094 0.161 0.000 1.049 215 V CA 2.369 64.747 62.300 0.130 0.000 1.024 215 V CB -0.581 31.371 31.823 0.214 0.000 0.648 215 V HN 0.361 nan 8.190 nan 0.000 0.447 216 K N -1.264 119.237 120.400 0.168 0.000 2.032 216 K HA -0.272 3.968 4.320 -0.133 0.000 0.209 216 K C 1.972 178.649 176.600 0.128 0.000 1.048 216 K CA 2.138 58.516 56.287 0.152 0.000 0.927 216 K CB -0.385 32.204 32.500 0.148 0.000 0.712 216 K HN 0.635 nan 8.250 nan 0.000 0.441 217 W N 1.881 123.176 121.300 -0.009 0.000 2.338 217 W HA -0.243 4.336 4.660 -0.134 0.000 0.304 217 W C 1.868 178.323 176.519 -0.108 0.000 1.212 217 W CA 1.074 58.405 57.345 -0.023 0.000 1.264 217 W CB -0.272 29.220 29.460 0.054 0.000 1.142 217 W HN 0.023 nan 8.180 nan 0.000 0.512 218 L N 1.696 122.842 121.223 -0.127 0.000 1.994 218 L HA -0.124 4.136 4.340 -0.133 0.000 0.208 218 L C 2.783 179.495 176.870 -0.264 0.000 1.071 218 L CA 2.532 57.132 54.840 -0.399 0.000 0.745 218 L CB -1.509 40.167 42.059 -0.639 0.000 0.892 218 L HN 0.123 nan 8.230 nan 0.000 0.431 219 R N -0.461 120.100 120.500 0.103 0.000 2.112 219 R HA -0.237 4.023 4.340 -0.133 0.000 0.242 219 R C 1.885 178.236 176.300 0.085 0.000 1.137 219 R CA 2.377 58.662 56.100 0.307 0.000 0.944 219 R CB -0.588 29.931 30.300 0.364 0.000 0.857 219 R HN 0.448 nan 8.270 nan 0.000 0.435 220 D N -0.420 119.942 120.400 -0.063 0.000 2.144 220 D HA -0.140 4.420 4.640 -0.133 0.000 0.200 220 D C 2.011 178.160 176.300 -0.253 0.000 0.978 220 D CA 0.977 54.901 54.000 -0.126 0.000 0.833 220 D CB -0.228 40.489 40.800 -0.139 0.000 0.961 220 D HN 0.158 nan 8.370 nan 0.000 0.470 221 R N 0.608 120.794 120.500 -0.524 0.000 2.075 221 R HA 0.025 4.285 4.340 -0.133 0.000 0.232 221 R C 2.239 178.371 176.300 -0.280 0.000 1.126 221 R CA 0.747 56.498 56.100 -0.581 0.000 0.963 221 R CB -0.600 29.009 30.300 -1.152 0.000 0.858 221 R HN 0.157 nan 8.270 nan 0.000 0.435 222 I N -0.101 120.327 120.570 -0.237 0.000 2.179 222 I HA -0.290 3.800 4.170 -0.133 0.000 0.242 222 I C 2.096 178.217 176.117 0.008 0.000 1.088 222 I CA 1.420 62.653 61.300 -0.111 0.000 1.357 222 I CB -0.232 37.591 38.000 -0.295 0.000 1.051 222 I HN 0.166 nan 8.210 nan 0.000 0.409 223 I N 0.505 121.098 120.570 0.039 0.000 2.179 223 I HA -0.324 3.766 4.170 -0.133 0.000 0.242 223 I C 2.623 178.760 176.117 0.034 0.000 1.088 223 I CA 1.445 62.801 61.300 0.093 0.000 1.357 223 I CB -0.388 37.681 38.000 0.114 0.000 1.051 223 I HN 0.206 nan 8.210 nan 0.000 0.409 224 K N 1.188 121.576 120.400 -0.020 0.000 2.057 224 K HA -0.143 4.097 4.320 -0.133 0.000 0.207 224 K C 2.008 178.602 176.600 -0.009 0.000 1.049 224 K CA 1.429 57.701 56.287 -0.025 0.000 0.931 224 K CB 0.044 32.505 32.500 -0.065 0.000 0.714 224 K HN 0.276 nan 8.250 nan 0.000 0.440 225 L N 1.052 122.267 121.223 -0.013 0.000 2.463 225 L HA 0.089 4.349 4.340 -0.133 0.000 0.219 225 L C 0.603 177.484 176.870 0.019 0.000 1.088 225 L CA -0.291 54.549 54.840 0.000 0.000 0.849 225 L CB -0.035 42.018 42.059 -0.010 0.000 1.012 225 L HN 0.169 nan 8.230 nan 0.000 0.468 226 R N -0.195 120.341 120.500 0.059 0.000 2.679 226 R HA 0.082 4.342 4.340 -0.133 0.000 0.268 226 R C 0.789 177.111 176.300 0.036 0.000 1.044 226 R CA -0.333 55.813 56.100 0.077 0.000 1.105 226 R CB 0.585 31.028 30.300 0.238 0.000 0.989 226 R HN -0.218 nan 8.270 nan 0.000 0.447 227 V N 1.697 121.606 119.914 -0.009 0.000 2.346 227 V HA -0.130 3.910 4.120 -0.133 0.000 0.244 227 V C 1.181 177.287 176.094 0.020 0.000 1.037 227 V CA 1.494 63.789 62.300 -0.008 0.000 1.029 227 V CB -0.743 31.057 31.823 -0.039 0.000 0.663 227 V HN 0.843 nan 8.190 nan 0.000 0.454 228 R N 0.318 120.843 120.500 0.041 0.000 2.532 228 R HA 0.402 4.662 4.340 -0.133 0.000 0.295 228 R C 0.485 176.855 176.300 0.117 0.000 0.968 228 R CA -0.463 55.678 56.100 0.069 0.000 0.916 228 R CB 1.638 31.976 30.300 0.063 0.000 1.124 228 R HN 0.126 nan 8.270 nan 0.000 0.463 229 E N 0.576 120.829 120.200 0.087 0.000 2.204 229 E HA -0.187 4.083 4.350 -0.133 0.000 0.195 229 E C 0.195 176.858 176.600 0.104 0.000 0.990 229 E CA 1.632 58.084 56.400 0.087 0.000 0.821 229 E CB 0.194 29.924 29.700 0.050 0.000 0.750 229 E HN 0.707 nan 8.360 nan 0.000 0.477 230 D N -0.602 119.862 120.400 0.106 0.000 2.427 230 D HA -0.107 4.452 4.640 -0.133 0.000 0.224 230 D C -0.410 175.989 176.300 0.165 0.000 1.157 230 D CA -0.431 53.630 54.000 0.101 0.000 0.828 230 D CB -0.657 40.182 40.800 0.065 0.000 0.974 230 D HN 0.080 nan 8.370 nan 0.000 0.498 231 Y N 2.149 122.493 120.300 0.074 0.000 2.531 231 Y HA 0.415 4.885 4.550 -0.134 0.000 0.347 231 Y C -0.613 175.382 175.900 0.159 0.000 1.024 231 Y CA -1.496 56.655 58.100 0.084 0.000 1.306 231 Y CB 0.434 38.929 38.460 0.058 0.000 1.149 231 Y HN 0.140 nan 8.280 nan 0.000 0.527 232 A N 9.551 132.273 122.820 -0.163 0.000 2.943 232 A HA 0.443 4.683 4.320 -0.133 0.000 0.327 232 A C -2.705 174.802 177.584 -0.129 0.000 1.141 232 A CA -1.284 50.737 52.037 -0.028 0.000 0.773 232 A CB -0.171 18.881 19.000 0.086 0.000 1.143 232 A HN 0.599 nan 8.150 nan 0.000 0.463 233 P HA 0.438 nan 4.420 nan 0.000 0.274 233 P C -0.305 177.013 177.300 0.030 0.000 1.246 233 P CA -0.168 62.813 63.100 -0.199 0.000 0.795 233 P CB 1.022 32.545 31.700 -0.295 0.000 1.006 234 I N 0.514 121.148 120.570 0.107 0.000 2.440 234 I HA 0.216 4.306 4.170 -0.133 0.000 0.294 234 I C 0.379 176.687 176.117 0.318 0.000 0.995 234 I CA -0.705 60.695 61.300 0.167 0.000 1.306 234 I CB 0.319 38.402 38.000 0.138 0.000 1.407 234 I HN 0.100 nan 8.210 nan 0.000 0.501 235 F N 4.449 124.388 119.950 -0.018 0.000 2.394 235 F HA 0.355 4.802 4.527 -0.134 0.000 0.340 235 F C 0.395 176.180 175.800 -0.024 0.000 1.105 235 F CA -0.480 57.514 58.000 -0.009 0.000 1.124 235 F CB 0.468 39.453 39.000 -0.024 0.000 1.145 235 F HN 0.388 nan 8.300 nan 0.000 0.505 236 H N 4.592 123.701 119.070 0.065 0.000 3.240 236 H HA 0.452 4.928 4.556 -0.134 0.000 0.326 236 H C -1.550 173.783 175.328 0.008 0.000 1.015 236 H CA -0.548 55.435 56.048 -0.109 0.000 1.504 236 H CB 0.614 30.076 29.762 -0.499 0.000 1.754 236 H HN 0.578 nan 8.280 nan 0.000 0.505 237 I N 3.943 124.626 120.570 0.189 0.000 2.406 237 I HA 0.120 4.210 4.170 -0.133 0.000 0.290 237 I C -0.137 176.008 176.117 0.048 0.000 0.999 237 I CA -0.719 60.665 61.300 0.140 0.000 1.124 237 I CB 1.812 39.893 38.000 0.134 0.000 1.289 237 I HN 0.420 nan 8.210 nan 0.000 0.441 238 D N 6.041 126.393 120.400 -0.080 0.000 2.359 238 D HA 0.200 4.760 4.640 -0.133 0.000 0.230 238 D C 0.581 176.932 176.300 0.084 0.000 1.118 238 D CA -0.189 53.719 54.000 -0.154 0.000 0.844 238 D CB 1.828 42.313 40.800 -0.526 0.000 1.059 238 D HN 0.370 nan 8.370 nan 0.000 0.493 239 V N 2.326 122.298 119.914 0.096 0.000 3.483 239 V HA 0.193 4.233 4.120 -0.133 0.000 0.301 239 V C 0.266 176.537 176.094 0.296 0.000 1.389 239 V CA -0.374 62.059 62.300 0.222 0.000 1.101 239 V CB -1.477 30.449 31.823 0.171 0.000 0.971 239 V HN 0.538 nan 8.190 nan 0.000 0.434 240 Y N 1.921 122.263 120.300 0.071 0.000 3.054 240 Y HA -0.079 4.391 4.550 -0.134 0.000 0.210 240 Y C 1.750 177.696 175.900 0.077 0.000 1.212 240 Y CA 1.215 59.361 58.100 0.075 0.000 1.118 240 Y CB -1.687 36.816 38.460 0.072 0.000 1.292 240 Y HN 0.813 nan 8.280 nan 0.000 0.533 241 G N -1.617 107.276 108.800 0.155 0.000 2.189 241 G HA2 -0.428 3.451 3.960 -0.133 0.000 0.267 241 G HA3 -0.428 3.451 3.960 -0.133 0.000 0.267 241 G C 1.097 176.086 174.900 0.148 0.000 0.975 241 G CA 1.158 46.348 45.100 0.149 0.000 0.644 241 G HN 1.066 nan 8.290 nan 0.000 0.537 242 T N -1.157 113.491 114.554 0.157 0.000 2.881 242 T HA 0.133 4.402 4.350 -0.133 0.000 0.270 242 T C 2.316 177.095 174.700 0.132 0.000 1.068 242 T CA 1.371 63.545 62.100 0.124 0.000 1.131 242 T CB -0.155 68.782 68.868 0.114 0.000 0.871 242 T HN 0.449 nan 8.240 nan 0.000 0.479 243 I N 1.575 122.259 120.570 0.190 0.000 2.252 243 I HA 0.035 4.125 4.170 -0.133 0.000 0.245 243 I C 3.022 179.314 176.117 0.291 0.000 1.102 243 I CA 1.186 62.654 61.300 0.280 0.000 1.385 243 I CB -0.796 37.385 38.000 0.301 0.000 1.064 243 I HN 0.430 nan 8.210 nan 0.000 0.414 244 G N 0.617 109.535 108.800 0.197 0.000 2.421 244 G HA2 -0.237 3.643 3.960 -0.133 0.000 0.216 244 G HA3 -0.237 3.643 3.960 -0.133 0.000 0.216 244 G C 1.882 176.863 174.900 0.135 0.000 1.171 244 G CA 0.840 46.042 45.100 0.169 0.000 0.775 244 G HN 0.472 nan 8.290 nan 0.000 0.543 245 A N 1.314 124.194 122.820 0.100 0.000 1.865 245 A HA 0.191 4.431 4.320 -0.133 0.000 0.217 245 A C 2.812 180.391 177.584 -0.009 0.000 1.191 245 A CA 2.560 54.626 52.037 0.048 0.000 0.623 245 A CB -0.935 18.090 19.000 0.041 0.000 0.826 245 A HN 0.901 nan 8.150 nan 0.000 0.444 246 A N -2.203 120.582 122.820 -0.059 0.000 2.067 246 A HA 0.162 4.402 4.320 -0.133 0.000 0.219 246 A C 1.334 178.633 177.584 -0.476 0.000 1.158 246 A CA 1.100 52.959 52.037 -0.296 0.000 0.661 246 A CB -0.481 18.247 19.000 -0.454 0.000 0.801 246 A HN 0.492 nan 8.150 nan 0.000 0.452 247 F N -0.147 119.782 119.950 -0.034 0.000 2.735 247 F HA 0.206 4.653 4.527 -0.134 0.000 0.304 247 F C -0.110 175.691 175.800 0.000 0.000 1.119 247 F CA -0.513 57.472 58.000 -0.025 0.000 1.280 247 F CB 0.473 39.459 39.000 -0.023 0.000 0.994 247 F HN 0.109 nan 8.300 nan 0.000 0.520 248 D N -0.120 120.347 120.400 0.111 0.000 2.751 248 D HA -0.187 4.373 4.640 -0.133 0.000 0.233 248 D C 0.860 177.220 176.300 0.099 0.000 1.149 248 D CA 0.936 54.987 54.000 0.084 0.000 0.682 248 D CB -1.529 39.308 40.800 0.061 0.000 1.068 248 D HN 0.224 nan 8.370 nan 0.000 0.429 249 V N -1.540 118.447 119.914 0.123 0.000 3.292 249 V HA -0.346 3.694 4.120 -0.133 0.000 0.184 249 V C 0.793 176.936 176.094 0.083 0.000 0.459 249 V CA 1.557 63.918 62.300 0.102 0.000 1.088 249 V CB -1.331 30.540 31.823 0.079 0.000 1.239 249 V HN 0.578 nan 8.190 nan 0.000 1.148 250 D N 0.471 120.931 120.400 0.100 0.000 2.358 250 D HA 0.159 4.719 4.640 -0.133 0.000 0.258 250 D C 1.151 177.478 176.300 0.046 0.000 1.223 250 D CA -0.262 53.782 54.000 0.073 0.000 0.886 250 D CB 0.809 41.666 40.800 0.095 0.000 1.120 250 D HN 0.162 nan 8.370 nan 0.000 0.482 251 I N 4.204 124.791 120.570 0.028 0.000 2.226 251 I HA -0.227 3.863 4.170 -0.133 0.000 0.245 251 I C 2.216 178.330 176.117 -0.004 0.000 1.100 251 I CA 1.120 62.428 61.300 0.013 0.000 1.374 251 I CB -0.731 37.274 38.000 0.008 0.000 1.057 251 I HN 0.574 nan 8.210 nan 0.000 0.413 252 K N 1.167 121.567 120.400 -0.000 0.000 2.025 252 K HA -0.057 4.183 4.320 -0.133 0.000 0.207 252 K C 1.334 177.913 176.600 -0.035 0.000 1.049 252 K CA 0.947 57.228 56.287 -0.010 0.000 0.933 252 K CB 0.050 32.551 32.500 0.002 0.000 0.714 252 K HN 0.228 nan 8.250 nan 0.000 0.438 256 D N -0.371 119.984 120.400 -0.076 0.000 2.149 256 D HA -0.148 4.412 4.640 -0.133 0.000 0.198 256 D C 1.509 177.779 176.300 -0.050 0.000 0.990 256 D CA 1.942 55.910 54.000 -0.053 0.000 0.839 256 D CB -0.294 40.489 40.800 -0.029 0.000 0.948 256 D HN 0.572 nan 8.370 nan 0.000 0.460 257 Y N 1.416 121.560 120.300 -0.260 0.000 2.200 257 Y HA -0.080 4.390 4.550 -0.134 0.000 0.290 257 Y C 2.189 178.021 175.900 -0.113 0.000 1.137 257 Y CA 0.894 58.855 58.100 -0.232 0.000 1.163 257 Y CB -0.427 37.712 38.460 -0.535 0.000 0.988 257 Y HN -0.118 nan 8.280 nan 0.000 0.518 258 I N 0.190 120.608 120.570 -0.254 0.000 2.286 258 I HA -0.332 3.758 4.170 -0.133 0.000 0.248 258 I C 2.582 178.564 176.117 -0.224 0.000 1.115 258 I CA 1.642 62.782 61.300 -0.268 0.000 1.392 258 I CB -0.433 37.502 38.000 -0.108 0.000 1.065 258 I HN 0.342 nan 8.210 nan 0.000 0.418 259 Q N 0.495 120.204 119.800 -0.153 0.000 2.084 259 Q HA -0.241 4.019 4.340 -0.133 0.000 0.202 259 Q C 2.263 178.188 176.000 -0.124 0.000 0.978 259 Q CA 2.524 58.260 55.803 -0.111 0.000 0.844 259 Q CB -0.049 28.648 28.738 -0.069 0.000 0.898 259 Q HN 0.639 nan 8.270 nan 0.000 0.426 260 T N -1.258 113.204 114.554 -0.152 0.000 2.788 260 T HA -0.117 4.153 4.350 -0.133 0.000 0.268 260 T C 1.890 176.500 174.700 -0.151 0.000 1.044 260 T CA 1.012 63.041 62.100 -0.120 0.000 1.139 260 T CB -0.384 68.448 68.868 -0.060 0.000 0.867 260 T HN 0.262 nan 8.240 nan 0.000 0.454 261 L N 0.950 122.007 121.223 -0.276 0.000 2.046 261 L HA 0.006 4.266 4.340 -0.133 0.000 0.208 261 L C 3.400 180.210 176.870 -0.100 0.000 1.077 261 L CA 1.381 56.106 54.840 -0.193 0.000 0.747 261 L CB -0.925 40.973 42.059 -0.269 0.000 0.896 261 L HN 0.412 nan 8.230 nan 0.000 0.432 262 A N 0.058 122.804 122.820 -0.124 0.000 1.902 262 A HA -0.224 4.016 4.320 -0.133 0.000 0.217 262 A C 2.135 179.665 177.584 -0.090 0.000 1.181 262 A CA 1.681 53.651 52.037 -0.111 0.000 0.623 262 A CB -0.450 18.484 19.000 -0.110 0.000 0.818 262 A HN 0.452 nan 8.150 nan 0.000 0.443 263 E N -0.339 119.815 120.200 -0.075 0.000 2.110 263 E HA -0.105 4.165 4.350 -0.133 0.000 0.193 263 E C 2.202 178.779 176.600 -0.038 0.000 0.988 263 E CA 0.973 57.339 56.400 -0.057 0.000 0.804 263 E CB -0.254 29.420 29.700 -0.043 0.000 0.745 263 E HN 0.632 nan 8.360 nan 0.000 0.458 264 A N 1.049 123.860 122.820 -0.015 0.000 2.014 264 A HA 0.074 4.314 4.320 -0.133 0.000 0.218 264 A C 2.268 179.885 177.584 0.054 0.000 1.163 264 A CA 1.204 53.259 52.037 0.029 0.000 0.652 264 A CB -0.235 18.801 19.000 0.059 0.000 0.808 264 A HN 0.264 nan 8.150 nan 0.000 0.449 265 A N -0.252 122.581 122.820 0.021 0.000 2.067 265 A HA 0.074 4.313 4.320 -0.133 0.000 0.217 265 A C 1.362 178.860 177.584 -0.142 0.000 1.156 265 A CA 0.682 52.705 52.037 -0.023 0.000 0.683 265 A CB -0.350 18.543 19.000 -0.179 0.000 0.808 265 A HN 0.468 nan 8.150 nan 0.000 0.455 266 K N 1.470 121.781 120.400 -0.149 0.000 2.511 266 K HA -0.011 4.229 4.320 -0.133 0.000 0.280 266 K C -1.938 174.490 176.600 -0.286 0.000 1.008 266 K CA -0.499 55.654 56.287 -0.223 0.000 1.050 266 K CB 0.562 32.971 32.500 -0.153 0.000 0.889 266 K HN 0.127 nan 8.250 nan 0.000 0.484 267 P HA 0.073 nan 4.420 nan 0.000 0.253 267 P C -0.903 175.892 177.300 -0.843 0.000 1.459 267 P CA -0.060 62.652 63.100 -0.646 0.000 0.908 267 P CB -0.062 31.245 31.700 -0.654 0.000 1.470 268 F N 0.162 119.879 119.950 -0.388 0.000 2.404 268 F HA 0.332 4.779 4.527 -0.133 0.000 0.339 268 F C 1.471 176.978 175.800 -0.488 0.000 1.105 268 F CA -1.077 56.596 58.000 -0.546 0.000 1.087 268 F CB 0.378 38.768 39.000 -1.017 0.000 1.143 268 F HN -0.058 nan 8.300 nan 0.000 0.491 269 H N 2.841 121.769 119.070 -0.236 0.000 2.732 269 H HA 0.420 4.896 4.556 -0.134 0.000 0.351 269 H C -1.241 173.981 175.328 -0.177 0.000 1.090 269 H CA -0.336 55.596 56.048 -0.194 0.000 1.431 269 H CB 0.922 30.603 29.762 -0.136 0.000 1.447 269 H HN 0.547 nan 8.280 nan 0.000 0.582 270 L N 5.055 125.797 121.223 -0.802 0.000 2.341 270 L HA 0.488 4.748 4.340 -0.133 0.000 0.278 270 L C -0.933 175.568 176.870 -0.615 0.000 1.005 270 L CA -0.393 54.151 54.840 -0.493 0.000 0.818 270 L CB 1.229 43.137 42.059 -0.251 0.000 1.259 270 L HN 0.747 nan 8.230 nan 0.000 0.418 271 R N 6.004 126.286 120.500 -0.364 0.000 2.562 271 R HA 0.678 4.938 4.340 -0.133 0.000 0.298 271 R C -1.233 174.882 176.300 -0.310 0.000 0.961 271 R CA -0.884 54.997 56.100 -0.365 0.000 0.881 271 R CB 1.971 32.003 30.300 -0.447 0.000 1.159 271 R HN 0.479 nan 8.270 nan 0.000 0.450 272 I N 2.087 122.509 120.570 -0.246 0.000 2.466 272 I HA 0.251 4.341 4.170 -0.133 0.000 0.289 272 I C -0.157 175.863 176.117 -0.163 0.000 1.026 272 I CA -0.528 60.676 61.300 -0.161 0.000 1.078 272 I CB 1.930 39.895 38.000 -0.059 0.000 1.249 272 I HN 0.649 nan 8.210 nan 0.000 0.429 273 E N 3.997 124.097 120.200 -0.166 0.000 2.175 273 E HA 0.503 4.773 4.350 -0.133 0.000 0.278 273 E C 0.583 177.147 176.600 -0.060 0.000 0.969 273 E CA -0.362 55.975 56.400 -0.105 0.000 0.796 273 E CB 1.298 30.974 29.700 -0.039 0.000 1.104 273 E HN 0.842 nan 8.360 nan 0.000 0.395 274 G N 5.267 114.048 108.800 -0.031 0.000 2.350 274 G HA2 -0.190 3.690 3.960 -0.133 0.000 0.298 274 G HA3 -0.190 3.690 3.960 -0.133 0.000 0.298 274 G C -2.246 172.681 174.900 0.045 0.000 1.037 274 G CA -0.010 45.085 45.100 -0.008 0.000 1.074 274 G HN 0.476 nan 8.290 nan 0.000 0.511 278 V N 0.850 120.958 119.914 0.324 0.000 3.613 278 V HA 0.632 4.672 4.120 -0.133 0.000 0.283 278 V C 1.236 177.488 176.094 0.264 0.000 1.052 278 V CA -0.094 62.332 62.300 0.210 0.000 0.937 278 V CB 1.055 32.927 31.823 0.082 0.000 1.241 278 V HN 0.272 nan 8.190 nan 0.000 0.429 279 E N 0.824 121.075 120.200 0.086 0.000 2.385 279 E HA 0.131 4.401 4.350 -0.133 0.000 0.194 279 E C -0.307 176.225 176.600 -0.114 0.000 1.013 279 E CA 0.915 57.378 56.400 0.106 0.000 0.866 279 E CB -0.020 29.715 29.700 0.059 0.000 0.832 279 E HN 1.034 nan 8.360 nan 0.000 0.500 280 D N -1.939 118.117 120.400 -0.572 0.000 2.599 280 D HA 0.169 4.729 4.640 -0.133 0.000 0.252 280 D C 0.531 176.020 176.300 -1.352 0.000 1.232 280 D CA -0.799 52.559 54.000 -1.070 0.000 0.819 280 D CB 1.158 41.688 40.800 -0.451 0.000 1.401 280 D HN -0.286 nan 8.370 nan 0.000 0.429 281 R N -0.512 119.286 120.500 -1.170 0.000 2.081 281 R HA -0.219 4.041 4.340 -0.133 0.000 0.235 281 R C 1.808 178.005 176.300 -0.172 0.000 1.131 281 R CA 1.897 57.720 56.100 -0.462 0.000 0.960 281 R CB -0.144 30.142 30.300 -0.022 0.000 0.856 281 R HN 0.593 nan 8.270 nan 0.000 0.436 282 Q N 0.756 120.453 119.800 -0.172 0.000 2.061 282 Q HA -0.157 4.103 4.340 -0.133 0.000 0.204 282 Q C 1.628 177.575 176.000 -0.088 0.000 0.984 282 Q CA 1.842 57.626 55.803 -0.032 0.000 0.846 282 Q CB 0.068 28.770 28.738 -0.059 0.000 0.902 282 Q HN 0.067 nan 8.270 nan 0.000 0.421 283 K N 0.125 120.427 120.400 -0.162 0.000 2.296 283 K HA -0.030 4.210 4.320 -0.133 0.000 0.200 283 K C 0.962 177.504 176.600 -0.097 0.000 1.048 283 K CA 0.298 56.512 56.287 -0.121 0.000 0.966 283 K CB -0.121 32.311 32.500 -0.112 0.000 0.754 283 K HN 0.323 nan 8.250 nan 0.000 0.466 290 D N 1.664 122.032 120.400 -0.053 0.000 2.144 290 D HA -0.098 4.462 4.640 -0.133 0.000 0.200 290 D C 1.761 178.048 176.300 -0.022 0.000 0.978 290 D CA 1.166 55.144 54.000 -0.036 0.000 0.833 290 D CB 0.064 40.848 40.800 -0.026 0.000 0.961 290 D HN 0.177 nan 8.370 nan 0.000 0.470 291 L N 0.883 122.098 121.223 -0.012 0.000 2.109 291 L HA -0.027 4.233 4.340 -0.133 0.000 0.207 291 L C 2.234 179.106 176.870 0.004 0.000 1.086 291 L CA 1.452 56.294 54.840 0.003 0.000 0.760 291 L CB -0.378 41.694 42.059 0.022 0.000 0.910 291 L HN -0.159 nan 8.230 nan 0.000 0.437 292 R N -0.311 120.172 120.500 -0.029 0.000 2.080 292 R HA -0.174 4.086 4.340 -0.133 0.000 0.236 292 R C 2.190 178.473 176.300 -0.028 0.000 1.137 292 R CA 1.625 57.688 56.100 -0.063 0.000 0.943 292 R CB -0.523 29.610 30.300 -0.278 0.000 0.846 292 R HN 0.458 nan 8.270 nan 0.000 0.431 293 A N 0.858 123.653 122.820 -0.043 0.000 1.892 293 A HA -0.267 3.973 4.320 -0.133 0.000 0.218 293 A C 2.043 179.624 177.584 -0.006 0.000 1.188 293 A CA 1.981 54.003 52.037 -0.026 0.000 0.631 293 A CB -0.746 18.234 19.000 -0.033 0.000 0.822 293 A HN 0.557 nan 8.150 nan 0.000 0.447 294 E N 0.154 120.352 120.200 -0.005 0.000 2.038 294 E HA -0.166 4.104 4.350 -0.133 0.000 0.195 294 E C 1.877 178.482 176.600 0.008 0.000 1.000 294 E CA 1.595 57.995 56.400 -0.000 0.000 0.803 294 E CB -0.469 29.229 29.700 -0.003 0.000 0.750 294 E HN 0.586 nan 8.360 nan 0.000 0.448 295 L N 0.495 121.731 121.223 0.023 0.000 2.012 295 L HA -0.222 4.037 4.340 -0.133 0.000 0.210 295 L C 2.105 179.000 176.870 0.042 0.000 1.073 295 L CA 1.679 56.540 54.840 0.035 0.000 0.748 295 L CB -0.524 41.577 42.059 0.069 0.000 0.891 295 L HN 0.174 nan 8.230 nan 0.000 0.431 296 D N -0.083 120.355 120.400 0.063 0.000 2.144 296 D HA -0.123 4.437 4.640 -0.133 0.000 0.200 296 D C 2.127 178.441 176.300 0.024 0.000 0.978 296 D CA 1.425 55.460 54.000 0.060 0.000 0.833 296 D CB -0.364 40.480 40.800 0.072 0.000 0.961 296 D HN 0.340 nan 8.370 nan 0.000 0.470 297 G N 0.524 109.332 108.800 0.013 0.000 2.421 297 G HA2 -0.216 3.664 3.960 -0.133 0.000 0.217 297 G HA3 -0.216 3.664 3.960 -0.133 0.000 0.217 297 G C 1.490 176.390 174.900 -0.000 0.000 1.143 297 G CA 0.055 45.157 45.100 0.003 0.000 0.784 297 G HN 0.224 nan 8.290 nan 0.000 0.541 298 R N 0.217 120.717 120.500 0.000 0.000 2.276 298 R HA 0.139 4.399 4.340 -0.133 0.000 0.203 298 R C 1.757 178.052 176.300 -0.008 0.000 1.017 298 R CA 0.565 56.662 56.100 -0.006 0.000 1.010 298 R CB -0.038 30.258 30.300 -0.008 0.000 0.900 298 R HN 0.373 nan 8.270 nan 0.000 0.469 299 G N 1.236 110.033 108.800 -0.005 0.000 2.143 299 G HA2 -0.256 3.624 3.960 -0.133 0.000 0.248 299 G HA3 -0.256 3.624 3.960 -0.133 0.000 0.248 299 G C 0.145 175.035 174.900 -0.017 0.000 0.991 299 G CA 0.137 45.231 45.100 -0.011 0.000 0.689 299 G HN 0.172 nan 8.290 nan 0.000 0.522 300 V N 1.141 121.047 119.914 -0.014 0.000 2.405 300 V HA 0.338 4.378 4.120 -0.133 0.000 0.264 300 V C 0.525 176.605 176.094 -0.023 0.000 1.048 300 V CA 0.221 62.507 62.300 -0.024 0.000 0.966 300 V CB 1.512 33.319 31.823 -0.028 0.000 1.015 300 V HN 0.359 nan 8.190 nan 0.000 0.477 301 D N 4.967 125.352 120.400 -0.025 0.000 2.563 301 D HA 0.499 5.059 4.640 -0.133 0.000 0.222 301 D C 0.061 176.379 176.300 0.031 0.000 1.145 301 D CA 0.081 54.078 54.000 -0.006 0.000 1.001 301 D CB 0.375 41.166 40.800 -0.013 0.000 1.049 301 D HN 0.680 nan 8.370 nan 0.000 0.515 302 A N 2.665 125.448 122.820 -0.062 0.000 2.401 302 A HA 0.667 4.907 4.320 -0.133 0.000 0.310 302 A C -0.288 177.165 177.584 -0.220 0.000 1.075 302 A CA -0.796 51.138 52.037 -0.172 0.000 0.746 302 A CB 1.357 20.264 19.000 -0.154 0.000 1.277 302 A HN 0.385 nan 8.150 nan 0.000 0.425 303 E N 0.792 120.821 120.200 -0.285 0.000 2.207 303 E HA 0.578 4.848 4.350 -0.133 0.000 0.270 303 E C -1.202 175.364 176.600 -0.057 0.000 0.927 303 E CA -0.580 55.622 56.400 -0.331 0.000 0.799 303 E CB 1.999 31.552 29.700 -0.244 0.000 1.172 303 E HN 0.580 nan 8.360 nan 0.000 0.404 304 L N 1.911 123.300 121.223 0.277 0.000 2.309 304 L HA 0.468 4.728 4.340 -0.133 0.000 0.282 304 L C -0.670 176.258 176.870 0.096 0.000 1.036 304 L CA -1.055 53.874 54.840 0.149 0.000 0.806 304 L CB 1.264 43.420 42.059 0.162 0.000 1.220 304 L HN 0.210 nan 8.230 nan 0.000 0.429 305 V N 2.230 122.138 119.914 -0.009 0.000 2.384 305 V HA 0.511 4.551 4.120 -0.133 0.000 0.287 305 V C 0.456 176.561 176.094 0.018 0.000 1.020 305 V CA -0.690 61.609 62.300 -0.002 0.000 0.850 305 V CB 1.428 33.206 31.823 -0.075 0.000 0.987 305 V HN 0.870 nan 8.190 nan 0.000 0.436 306 A N 3.016 125.848 122.820 0.019 0.000 2.409 306 A HA 0.558 4.798 4.320 -0.133 0.000 0.262 306 A C 0.376 177.898 177.584 -0.104 0.000 1.113 306 A CA 0.152 52.150 52.037 -0.064 0.000 0.790 306 A CB 0.564 19.479 19.000 -0.142 0.000 1.046 306 A HN 0.927 nan 8.150 nan 0.000 0.496 307 D N 0.541 120.868 120.400 -0.123 0.000 2.845 307 D HA -0.023 4.537 4.640 -0.133 0.000 0.155 307 D C -0.232 175.993 176.300 -0.125 0.000 1.490 307 D CA 0.277 54.217 54.000 -0.099 0.000 1.548 307 D CB -0.280 40.490 40.800 -0.051 0.000 1.523 307 D HN 0.610 nan 8.370 nan 0.000 0.233 308 E N 1.017 121.181 120.200 -0.061 0.000 2.558 308 E HA -0.033 4.237 4.350 -0.133 0.000 0.255 308 E C -0.110 176.573 176.600 0.138 0.000 0.968 308 E CA 0.262 56.641 56.400 -0.034 0.000 0.939 308 E CB -0.211 29.522 29.700 0.055 0.000 0.921 308 E HN 0.582 nan 8.360 nan 0.000 0.477 309 W N -0.242 121.060 121.300 0.003 0.000 2.303 309 W HA -0.246 4.334 4.660 -0.134 0.000 0.267 309 W C 0.078 176.619 176.519 0.037 0.000 1.054 309 W CA 0.187 57.580 57.345 0.079 0.000 0.501 309 W CB -1.803 27.793 29.460 0.226 0.000 2.076 309 W HN 0.577 nan 8.180 nan 0.000 1.317 310 C N 2.140 121.421 119.300 -0.031 0.000 2.294 310 C HA 0.457 4.836 4.460 -0.133 0.000 0.319 310 C C 0.986 175.929 174.990 -0.077 0.000 1.164 310 C CA -0.243 58.659 59.018 -0.193 0.000 1.497 310 C CB -0.501 26.851 27.740 -0.647 0.000 2.061 310 C HN 0.299 nan 8.230 nan 0.000 0.438 311 N N 1.260 119.964 118.700 0.007 0.000 2.804 311 N HA 0.109 4.769 4.740 -0.133 0.000 0.250 311 N C 0.706 176.209 175.510 -0.011 0.000 1.024 311 N CA 0.661 53.701 53.050 -0.018 0.000 0.995 311 N CB 0.033 38.513 38.487 -0.011 0.000 1.690 311 N HN 0.728 nan 8.380 nan 0.000 0.515 312 T N -1.132 113.433 114.554 0.018 0.000 2.862 312 T HA 0.405 4.675 4.350 -0.133 0.000 0.276 312 T C 1.662 176.372 174.700 0.017 0.000 0.974 312 T CA -0.580 61.525 62.100 0.008 0.000 0.966 312 T CB 1.268 70.143 68.868 0.012 0.000 1.072 312 T HN -0.195 nan 8.240 nan 0.000 0.538 313 V N 1.505 121.420 119.914 0.003 0.000 2.407 313 V HA -0.161 3.879 4.120 -0.133 0.000 0.248 313 V C 2.935 179.019 176.094 -0.017 0.000 1.055 313 V CA 2.335 64.632 62.300 -0.006 0.000 1.049 313 V CB -1.138 30.676 31.823 -0.014 0.000 0.662 313 V HN 1.062 nan 8.190 nan 0.000 0.455 314 E N 0.344 120.540 120.200 -0.006 0.000 2.051 314 E HA -0.305 3.965 4.350 -0.133 0.000 0.192 314 E C 1.708 178.364 176.600 0.092 0.000 0.991 314 E CA 1.923 58.323 56.400 0.000 0.000 0.799 314 E CB -0.448 29.245 29.700 -0.011 0.000 0.748 314 E HN 0.553 nan 8.360 nan 0.000 0.449 315 D N 0.989 121.469 120.400 0.134 0.000 2.116 315 D HA -0.157 4.403 4.640 -0.133 0.000 0.193 315 D C 2.245 178.763 176.300 0.363 0.000 0.998 315 D CA 1.622 55.801 54.000 0.298 0.000 0.836 315 D CB -0.381 40.559 40.800 0.233 0.000 0.951 315 D HN 0.141 nan 8.370 nan 0.000 0.449 316 V N 0.853 120.876 119.914 0.181 0.000 2.332 316 V HA -0.279 3.761 4.120 -0.133 0.000 0.248 316 V C 2.459 178.677 176.094 0.208 0.000 1.055 316 V CA 1.872 64.273 62.300 0.167 0.000 1.038 316 V CB -0.461 31.416 31.823 0.091 0.000 0.651 316 V HN 0.186 nan 8.190 nan 0.000 0.450 317 K N -0.553 119.885 120.400 0.064 0.000 2.026 317 K HA -0.228 4.012 4.320 -0.133 0.000 0.208 317 K C 2.115 178.854 176.600 0.231 0.000 1.048 317 K CA 1.929 58.189 56.287 -0.044 0.000 0.929 317 K CB -0.359 31.952 32.500 -0.315 0.000 0.713 317 K HN 0.341 nan 8.250 nan 0.000 0.439 318 F N 0.764 120.770 119.950 0.093 0.000 2.069 318 F HA -0.193 4.254 4.527 -0.134 0.000 0.298 318 F C 1.623 177.452 175.800 0.048 0.000 1.113 318 F CA 1.558 59.595 58.000 0.062 0.000 1.214 318 F CB -0.592 38.438 39.000 0.049 0.000 0.978 318 F HN -0.008 nan 8.300 nan 0.000 0.474 319 F N 0.327 120.264 119.950 -0.023 0.000 2.134 319 F HA -0.180 4.267 4.527 -0.134 0.000 0.299 319 F C 2.613 178.372 175.800 -0.069 0.000 1.097 319 F CA 1.922 59.847 58.000 -0.126 0.000 1.264 319 F CB -1.418 37.587 39.000 0.009 0.000 1.001 319 F HN -0.098 nan 8.300 nan 0.000 0.479 320 T N -0.530 114.158 114.554 0.223 0.000 2.674 320 T HA -0.186 4.084 4.350 -0.133 0.000 0.265 320 T C 1.490 176.250 174.700 0.099 0.000 1.039 320 T CA 1.759 63.969 62.100 0.184 0.000 1.150 320 T CB -0.394 68.677 68.868 0.339 0.000 0.864 320 T HN 0.147 nan 8.240 nan 0.000 0.427 321 D N 1.254 121.732 120.400 0.129 0.000 2.218 321 D HA -0.041 4.519 4.640 -0.133 0.000 0.204 321 D C 1.614 177.879 176.300 -0.058 0.000 0.976 321 D CA 0.754 54.792 54.000 0.064 0.000 0.853 321 D CB -0.283 40.584 40.800 0.112 0.000 0.939 321 D HN 0.360 nan 8.370 nan 0.000 0.481 322 N N 0.564 119.160 118.700 -0.174 0.000 2.270 322 N HA 0.011 4.671 4.740 -0.133 0.000 0.198 322 N C -0.153 175.254 175.510 -0.172 0.000 1.117 322 N CA 0.021 52.933 53.050 -0.230 0.000 0.845 322 N CB 0.607 38.826 38.487 -0.446 0.000 0.980 322 N HN 0.156 nan 8.380 nan 0.000 0.486 323 K N 0.185 120.520 120.400 -0.109 0.000 3.096 323 K HA -0.182 4.058 4.320 -0.133 0.000 0.266 323 K C -0.384 176.146 176.600 -0.116 0.000 1.043 323 K CA 0.367 56.598 56.287 -0.094 0.000 0.758 323 K CB -1.471 30.971 32.500 -0.096 0.000 1.260 323 K HN 0.216 nan 8.250 nan 0.000 0.481 324 A N 1.249 124.018 122.820 -0.084 0.000 3.004 324 A HA 0.548 4.788 4.320 -0.133 0.000 0.286 324 A C 0.976 178.617 177.584 0.095 0.000 1.632 324 A CA 0.671 52.692 52.037 -0.028 0.000 1.339 324 A CB -0.056 18.866 19.000 -0.131 0.000 1.136 324 A HN 0.859 nan 8.150 nan 0.000 0.577 325 G N 0.843 109.612 108.800 -0.051 0.000 2.525 325 G HA2 0.016 3.896 3.960 -0.133 0.000 0.685 325 G HA3 0.016 3.896 3.960 -0.133 0.000 0.685 325 G C -0.624 174.160 174.900 -0.193 0.000 1.290 325 G CA -0.533 44.519 45.100 -0.080 0.000 0.915 325 G HN 0.928 nan 8.290 nan 0.000 0.548 329 Q N 3.872 123.702 119.800 0.050 0.000 2.293 329 Q HA 0.517 4.777 4.340 -0.133 0.000 0.263 329 Q C -0.883 175.029 176.000 -0.147 0.000 1.002 329 Q CA -0.191 55.571 55.803 -0.067 0.000 0.910 329 Q CB 0.810 29.520 28.738 -0.046 0.000 1.185 329 Q HN 0.693 nan 8.270 nan 0.000 0.401 330 I N 5.709 126.155 120.570 -0.206 0.000 2.291 330 I HA 0.145 4.235 4.170 -0.133 0.000 0.290 330 I C -0.178 175.823 176.117 -0.194 0.000 1.050 330 I CA -0.416 60.801 61.300 -0.139 0.000 1.245 330 I CB 0.690 38.645 38.000 -0.075 0.000 1.405 330 I HN 0.407 nan 8.210 nan 0.000 0.478 331 K N 4.934 125.241 120.400 -0.156 0.000 2.184 331 K HA 0.189 4.429 4.320 -0.133 0.000 0.259 331 K C 1.277 177.780 176.600 -0.161 0.000 1.119 331 K CA -0.280 55.909 56.287 -0.164 0.000 0.991 331 K CB 0.362 32.782 32.500 -0.133 0.000 1.522 331 K HN 0.680 nan 8.250 nan 0.000 0.405 332 T N 0.022 114.488 114.554 -0.148 0.000 2.624 332 T HA -0.152 4.117 4.350 -0.133 0.000 0.268 332 T C -0.504 173.955 174.700 -0.402 0.000 1.041 332 T CA 1.047 63.072 62.100 -0.124 0.000 1.159 332 T CB -1.142 67.751 68.868 0.042 0.000 0.863 332 T HN 0.321 nan 8.240 nan 0.000 0.434 333 P HA -0.000 nan 4.420 nan 0.000 0.221 333 P C 0.815 177.769 177.300 -0.576 0.000 1.150 333 P CA 1.168 63.605 63.100 -1.106 0.000 0.800 333 P CB -0.129 31.171 31.700 -0.665 0.000 0.787 334 D N 0.076 120.276 120.400 -0.333 0.000 2.219 334 D HA -0.040 4.520 4.640 -0.133 0.000 0.205 334 D C 1.987 178.190 176.300 -0.163 0.000 0.970 334 D CA 0.741 54.614 54.000 -0.211 0.000 0.851 334 D CB -0.489 40.221 40.800 -0.150 0.000 0.943 334 D HN 0.246 nan 8.370 nan 0.000 0.488 335 L N -0.188 120.948 121.223 -0.145 0.000 2.551 335 L HA 0.073 4.333 4.340 -0.133 0.000 0.228 335 L C 1.737 178.586 176.870 -0.035 0.000 1.153 335 L CA 0.366 55.164 54.840 -0.071 0.000 0.851 335 L CB -0.540 41.497 42.059 -0.036 0.000 0.959 335 L HN 0.109 nan 8.230 nan 0.000 0.451 336 G N 0.228 108.994 108.800 -0.057 0.000 2.536 336 G HA2 -0.302 3.578 3.960 -0.133 0.000 0.277 336 G HA3 -0.302 3.578 3.960 -0.133 0.000 0.277 336 G C 0.521 175.505 174.900 0.141 0.000 1.155 336 G CA -0.292 44.822 45.100 0.023 0.000 0.960 336 G HN 0.501 nan 8.290 nan 0.000 0.544 337 G N -0.014 108.857 108.800 0.119 0.000 2.265 337 G HA2 0.495 4.375 3.960 -0.133 0.000 0.240 337 G HA3 0.495 4.375 3.960 -0.133 0.000 0.240 337 G C 1.440 176.446 174.900 0.177 0.000 1.270 337 G CA 1.240 46.428 45.100 0.148 0.000 0.901 337 G HN 2.082 nan 8.290 nan 0.000 0.507 338 V N 1.261 121.303 119.914 0.213 0.000 2.970 338 V HA -0.148 3.892 4.120 -0.133 0.000 0.260 338 V C 2.225 178.426 176.094 0.178 0.000 1.100 338 V CA 1.509 63.921 62.300 0.187 0.000 1.122 338 V CB -0.600 31.280 31.823 0.095 0.000 0.721 338 V HN 0.812 nan 8.190 nan 0.000 0.483 339 N N 1.796 120.671 118.700 0.291 0.000 2.205 339 N HA -0.257 4.402 4.740 -0.133 0.000 0.186 339 N C 1.394 176.945 175.510 0.069 0.000 1.015 339 N CA 2.009 55.201 53.050 0.237 0.000 0.862 339 N CB -0.964 37.647 38.487 0.207 0.000 0.986 339 N HN 0.579 nan 8.380 nan 0.000 0.429 340 N N 1.082 119.828 118.700 0.077 0.000 2.309 340 N HA 0.005 4.665 4.740 -0.133 0.000 0.182 340 N C 1.925 177.445 175.510 0.015 0.000 1.018 340 N CA 0.541 53.620 53.050 0.048 0.000 0.876 340 N CB -0.077 38.437 38.487 0.043 0.000 0.972 340 N HN 0.400 nan 8.380 nan 0.000 0.434 341 I N 1.350 121.923 120.570 0.005 0.000 2.142 341 I HA -0.241 3.849 4.170 -0.133 0.000 0.240 341 I C 2.482 178.563 176.117 -0.060 0.000 1.078 341 I CA 1.030 62.320 61.300 -0.016 0.000 1.343 341 I CB -0.441 37.557 38.000 -0.003 0.000 1.046 341 I HN 0.029 nan 8.210 nan 0.000 0.405 342 A N 0.728 123.445 122.820 -0.172 0.000 1.873 342 A HA -0.299 3.941 4.320 -0.133 0.000 0.218 342 A C 2.036 179.539 177.584 -0.135 0.000 1.193 342 A CA 2.424 54.269 52.037 -0.319 0.000 0.629 342 A CB -0.818 17.541 19.000 -1.067 0.000 0.826 342 A HN 0.395 nan 8.150 nan 0.000 0.447 343 D N -0.297 120.073 120.400 -0.050 0.000 2.117 343 D HA -0.062 4.498 4.640 -0.133 0.000 0.197 343 D C 2.269 178.648 176.300 0.131 0.000 0.987 343 D CA 1.526 55.604 54.000 0.131 0.000 0.829 343 D CB -0.410 40.485 40.800 0.159 0.000 0.961 343 D HN 0.442 nan 8.370 nan 0.000 0.460 344 A N 0.774 123.641 122.820 0.079 0.000 1.902 344 A HA -0.077 4.163 4.320 -0.133 0.000 0.217 344 A C 1.595 179.257 177.584 0.129 0.000 1.181 344 A CA 0.540 52.635 52.037 0.097 0.000 0.623 344 A CB -0.517 18.514 19.000 0.051 0.000 0.818 344 A HN 0.147 nan 8.150 nan 0.000 0.443 348 C N 2.270 121.670 119.300 0.167 0.000 2.398 348 C HA -0.168 4.212 4.460 -0.133 0.000 0.276 348 C C 2.463 177.458 174.990 0.007 0.000 1.222 348 C CA 2.062 61.135 59.018 0.091 0.000 1.746 348 C CB -0.887 26.924 27.740 0.118 0.000 2.039 348 C HN 0.493 nan 8.230 nan 0.000 0.470 349 K N 0.883 121.295 120.400 0.019 0.000 2.097 349 K HA -0.106 4.134 4.320 -0.133 0.000 0.206 349 K C 2.117 178.693 176.600 -0.041 0.000 1.049 349 K CA 1.536 57.825 56.287 0.004 0.000 0.933 349 K CB -0.319 32.197 32.500 0.025 0.000 0.717 349 K HN 0.505 nan 8.250 nan 0.000 0.442 350 A N 1.369 124.134 122.820 -0.092 0.000 2.121 350 A HA -0.076 4.164 4.320 -0.133 0.000 0.218 350 A C 1.005 178.489 177.584 -0.167 0.000 1.154 350 A CA 1.087 53.045 52.037 -0.131 0.000 0.679 350 A CB 0.012 18.901 19.000 -0.185 0.000 0.795 350 A HN 0.227 nan 8.150 nan 0.000 0.458 351 N N -0.581 118.009 118.700 -0.183 0.000 2.365 351 N HA 0.318 4.978 4.740 -0.133 0.000 0.257 351 N C 0.583 176.047 175.510 -0.075 0.000 1.287 351 N CA 0.778 53.730 53.050 -0.163 0.000 0.882 351 N CB 0.669 38.981 38.487 -0.290 0.000 1.250 351 N HN 0.537 nan 8.380 nan 0.000 0.507 355 A N 1.216 124.101 122.820 0.109 0.000 2.271 355 A HA 0.646 4.886 4.320 -0.133 0.000 0.317 355 A C -1.016 176.675 177.584 0.179 0.000 1.245 355 A CA -0.671 51.441 52.037 0.125 0.000 0.857 355 A CB 0.920 19.976 19.000 0.094 0.000 1.175 355 A HN 1.554 nan 8.150 nan 0.000 0.512 356 Y N 3.309 123.645 120.300 0.060 0.000 2.454 356 Y HA 0.400 4.871 4.550 -0.132 0.000 0.345 356 Y C -0.096 175.848 175.900 0.073 0.000 0.970 356 Y CA -1.857 56.286 58.100 0.072 0.000 1.204 356 Y CB 0.566 39.081 38.460 0.091 0.000 1.122 356 Y HN 0.671 nan 8.280 nan 0.000 0.514 357 C N 7.916 127.314 119.300 0.163 0.000 2.252 357 C HA 0.699 5.079 4.460 -0.133 0.000 0.342 357 C C 1.126 176.073 174.990 -0.070 0.000 1.110 357 C CA 0.310 59.328 59.018 0.000 0.000 1.581 357 C CB -1.826 25.951 27.740 0.061 0.000 2.087 357 C HN 1.112 nan 8.230 nan 0.000 0.500 358 G N 3.695 112.282 108.800 -0.354 0.000 3.086 358 G HA2 0.770 4.650 3.960 -0.133 0.000 0.159 358 G HA3 0.770 4.650 3.960 -0.133 0.000 0.159 358 G C 0.371 175.224 174.900 -0.079 0.000 1.654 358 G CA 0.367 45.276 45.100 -0.318 0.000 1.078 358 G HN 1.639 nan 8.290 nan 0.000 0.558 359 G N -2.601 106.148 108.800 -0.085 0.000 2.339 359 G HA2 0.484 4.364 3.960 -0.133 0.000 0.275 359 G HA3 0.484 4.364 3.960 -0.133 0.000 0.275 359 G C -0.833 174.037 174.900 -0.051 0.000 1.323 359 G CA 0.573 45.646 45.100 -0.045 0.000 0.927 359 G HN 1.338 nan 8.290 nan 0.000 0.486 360 T N -1.890 112.639 114.554 -0.041 0.000 2.903 360 T HA 0.464 4.734 4.350 -0.133 0.000 0.299 360 T C 1.758 176.422 174.700 -0.059 0.000 1.093 360 T CA 0.713 62.779 62.100 -0.057 0.000 1.002 360 T CB 0.806 69.647 68.868 -0.045 0.000 1.127 360 T HN 1.974 nan 8.240 nan 0.000 0.488 361 C N 2.885 122.117 119.300 -0.113 0.000 2.419 361 C HA 0.102 4.482 4.460 -0.133 0.000 0.283 361 C C 1.794 176.767 174.990 -0.029 0.000 1.373 361 C CA 0.818 59.753 59.018 -0.138 0.000 1.781 361 C CB -1.792 25.738 27.740 -0.349 0.000 1.886 361 C HN 0.830 nan 8.230 nan 0.000 0.520 362 N N 1.159 119.869 118.700 0.017 0.000 2.322 362 N HA 0.172 4.832 4.740 -0.133 0.000 0.216 362 N C 0.455 175.988 175.510 0.038 0.000 1.144 362 N CA 0.052 53.136 53.050 0.057 0.000 0.830 362 N CB -0.124 38.420 38.487 0.095 0.000 1.034 362 N HN 0.717 nan 8.380 nan 0.000 0.484 363 E N -1.247 118.978 120.200 0.041 0.000 3.262 363 E HA 0.316 4.586 4.350 -0.133 0.000 0.257 363 E C 0.097 176.724 176.600 0.045 0.000 1.195 363 E CA -0.531 55.915 56.400 0.076 0.000 1.160 363 E CB 0.650 30.413 29.700 0.104 0.000 1.416 363 E HN 0.258 nan 8.360 nan 0.000 0.630 364 T N -1.792 112.789 114.554 0.045 0.000 2.910 364 T HA 0.134 4.404 4.350 -0.133 0.000 0.287 364 T C 0.882 175.580 174.700 -0.004 0.000 1.050 364 T CA -0.717 61.394 62.100 0.017 0.000 1.011 364 T CB 0.903 69.785 68.868 0.024 0.000 1.195 364 T HN 0.508 nan 8.240 nan 0.000 0.540 365 N N 0.888 119.584 118.700 -0.007 0.000 2.149 365 N HA -0.188 4.472 4.740 -0.133 0.000 0.188 365 N C 1.635 177.114 175.510 -0.052 0.000 1.019 365 N CA 1.107 54.146 53.050 -0.018 0.000 0.857 365 N CB -0.619 37.866 38.487 -0.004 0.000 0.997 365 N HN 0.554 nan 8.380 nan 0.000 0.426 366 R N 1.367 121.814 120.500 -0.088 0.000 2.075 366 R HA 0.034 4.294 4.340 -0.133 0.000 0.226 366 R C 2.456 178.631 176.300 -0.208 0.000 1.114 366 R CA 1.596 57.569 56.100 -0.212 0.000 0.972 366 R CB -0.964 29.058 30.300 -0.463 0.000 0.869 366 R HN 0.453 nan 8.270 nan 0.000 0.437 367 S N -0.129 115.472 115.700 -0.164 0.000 2.383 367 S HA -0.108 4.281 4.470 -0.133 0.000 0.229 367 S C 2.152 176.688 174.600 -0.106 0.000 1.030 367 S CA 1.097 59.183 58.200 -0.190 0.000 1.002 367 S CB -0.557 62.574 63.200 -0.114 0.000 0.829 367 S HN 0.380 nan 8.310 nan 0.000 0.467 368 A N 1.921 124.710 122.820 -0.051 0.000 1.877 368 A HA -0.089 4.151 4.320 -0.133 0.000 0.216 368 A C 2.178 179.736 177.584 -0.044 0.000 1.186 368 A CA 1.567 53.590 52.037 -0.023 0.000 0.620 368 A CB -0.890 18.101 19.000 -0.014 0.000 0.822 368 A HN 0.671 nan 8.150 nan 0.000 0.443 369 E N -0.430 119.729 120.200 -0.067 0.000 2.058 369 E HA -0.156 4.114 4.350 -0.133 0.000 0.194 369 E C 2.031 178.577 176.600 -0.090 0.000 0.997 369 E CA 1.495 57.852 56.400 -0.071 0.000 0.801 369 E CB -0.315 29.336 29.700 -0.081 0.000 0.746 369 E HN 0.404 nan 8.360 nan 0.000 0.450 370 V N 1.235 121.071 119.914 -0.130 0.000 2.270 370 V HA -0.266 3.774 4.120 -0.133 0.000 0.245 370 V C 2.743 178.766 176.094 -0.119 0.000 1.043 370 V CA 2.222 64.431 62.300 -0.152 0.000 1.014 370 V CB -1.031 30.665 31.823 -0.213 0.000 0.645 370 V HN 0.523 nan 8.190 nan 0.000 0.447 371 T N -2.948 111.553 114.554 -0.089 0.000 2.915 371 T HA -0.185 4.085 4.350 -0.133 0.000 0.269 371 T C 1.742 176.428 174.700 -0.022 0.000 1.071 371 T CA 1.864 63.942 62.100 -0.037 0.000 1.132 371 T CB -0.622 68.265 68.868 0.031 0.000 0.878 371 T HN 0.447 nan 8.240 nan 0.000 0.479 372 T N 2.372 116.913 114.554 -0.021 0.000 2.746 372 T HA -0.086 4.184 4.350 -0.133 0.000 0.267 372 T C 2.044 176.732 174.700 -0.021 0.000 1.039 372 T CA 1.297 63.393 62.100 -0.006 0.000 1.142 372 T CB -0.500 68.365 68.868 -0.004 0.000 0.866 372 T HN 0.521 nan 8.240 nan 0.000 0.444 373 N N 0.810 119.482 118.700 -0.047 0.000 2.149 373 N HA -0.058 4.602 4.740 -0.133 0.000 0.188 373 N C 1.900 177.372 175.510 -0.062 0.000 1.019 373 N CA 1.181 54.196 53.050 -0.057 0.000 0.857 373 N CB -0.232 38.205 38.487 -0.083 0.000 0.997 373 N HN 0.387 nan 8.380 nan 0.000 0.426 374 I N 1.131 121.655 120.570 -0.077 0.000 2.202 374 I HA -0.096 3.994 4.170 -0.133 0.000 0.242 374 I C 1.778 177.868 176.117 -0.044 0.000 1.091 374 I CA 0.306 61.554 61.300 -0.087 0.000 1.368 374 I CB -0.761 37.176 38.000 -0.106 0.000 1.058 374 I HN 0.026 nan 8.210 nan 0.000 0.410 378 C N 0.955 120.268 119.300 0.022 0.000 2.791 378 C HA 0.508 4.888 4.460 -0.133 0.000 0.270 378 C C 1.816 176.830 174.990 0.041 0.000 1.257 378 C CA 0.522 59.562 59.018 0.037 0.000 1.699 378 C CB -0.682 27.070 27.740 0.020 0.000 1.904 378 C HN 1.817 nan 8.230 nan 0.000 0.603 379 G N 1.562 110.384 108.800 0.036 0.000 2.246 379 G HA2 -0.030 3.850 3.960 -0.133 0.000 0.273 379 G HA3 -0.030 3.850 3.960 -0.133 0.000 0.273 379 G C 0.210 175.137 174.900 0.046 0.000 1.055 379 G CA 0.283 45.405 45.100 0.038 0.000 0.851 379 G HN 0.960 nan 8.290 nan 0.000 0.500 380 A N -0.700 122.151 122.820 0.052 0.000 2.547 380 A HA 0.547 4.787 4.320 -0.133 0.000 0.233 380 A C 1.546 179.175 177.584 0.075 0.000 1.067 380 A CA 1.442 53.521 52.037 0.070 0.000 0.763 380 A CB 0.218 19.267 19.000 0.082 0.000 1.007 380 A HN 0.884 nan 8.150 nan 0.000 0.506 381 R N -0.164 120.389 120.500 0.089 0.000 2.115 381 R HA -0.029 4.231 4.340 -0.133 0.000 0.226 381 R C 0.647 176.994 176.300 0.079 0.000 1.100 381 R CA 2.098 58.243 56.100 0.075 0.000 0.980 381 R CB -0.088 30.257 30.300 0.075 0.000 0.875 381 R HN 0.901 nan 8.270 nan 0.000 0.445 382 Q N -1.414 118.459 119.800 0.122 0.000 2.527 382 Q HA 0.417 4.676 4.340 -0.133 0.000 0.280 382 Q C -1.367 174.773 176.000 0.233 0.000 0.977 382 Q CA -1.023 54.860 55.803 0.134 0.000 0.837 382 Q CB 1.681 30.445 28.738 0.044 0.000 1.454 382 Q HN -0.037 nan 8.270 nan 0.000 0.387 383 V N -0.589 119.453 119.914 0.214 0.000 2.815 383 V HA 0.756 4.796 4.120 -0.133 0.000 0.314 383 V C -0.661 175.609 176.094 0.292 0.000 1.064 383 V CA -1.061 61.381 62.300 0.236 0.000 0.952 383 V CB 1.582 33.487 31.823 0.137 0.000 1.020 383 V HN 0.818 nan 8.190 nan 0.000 0.439 384 L N 3.899 125.304 121.223 0.303 0.000 2.305 384 L HA 0.805 5.065 4.340 -0.133 0.000 0.281 384 L C 0.665 177.593 176.870 0.096 0.000 1.085 384 L CA 0.028 55.021 54.840 0.255 0.000 0.813 384 L CB 0.803 43.023 42.059 0.269 0.000 1.157 384 L HN 1.100 nan 8.230 nan 0.000 0.436 385 A N 6.453 129.290 122.820 0.029 0.000 2.444 385 A HA 0.516 4.756 4.320 -0.133 0.000 0.273 385 A C -0.157 177.400 177.584 -0.046 0.000 1.136 385 A CA -0.031 51.999 52.037 -0.011 0.000 0.799 385 A CB -0.440 18.542 19.000 -0.031 0.000 1.081 385 A HN 0.801 nan 8.150 nan 0.000 0.509 386 K N 2.537 122.921 120.400 -0.025 0.000 2.578 386 K HA 0.722 4.962 4.320 -0.133 0.000 0.287 386 K C -3.397 173.191 176.600 -0.020 0.000 1.010 386 K CA -1.688 54.578 56.287 -0.035 0.000 0.889 386 K CB 1.798 34.286 32.500 -0.020 0.000 1.514 386 K HN 0.326 nan 8.250 nan 0.000 0.424 387 P HA 0.365 nan 4.420 nan 0.000 0.328 387 P C 0.052 177.327 177.300 -0.042 0.000 1.305 387 P CA 0.359 63.442 63.100 -0.029 0.000 0.745 387 P CB 0.251 31.947 31.700 -0.007 0.000 1.462 391 V N 1.069 120.960 119.914 -0.038 0.000 0.542 391 V HA -0.421 3.619 4.120 -0.133 0.000 0.092 391 V C 2.137 178.213 176.094 -0.030 0.000 2.107 391 V CA 2.794 65.068 62.300 -0.044 0.000 3.514 391 V CB -1.542 30.260 31.823 -0.035 0.000 0.805 391 V HN 0.405 nan 8.190 nan 0.000 0.840 392 D N 0.239 120.628 120.400 -0.018 0.000 2.116 392 D HA -0.206 4.354 4.640 -0.133 0.000 0.193 392 D C 1.836 178.127 176.300 -0.014 0.000 0.998 392 D CA 2.176 56.168 54.000 -0.013 0.000 0.836 392 D CB -0.091 40.703 40.800 -0.009 0.000 0.951 392 D HN 0.814 nan 8.370 nan 0.000 0.449 393 E N 0.877 121.068 120.200 -0.014 0.000 2.072 393 E HA 0.024 4.294 4.350 -0.133 0.000 0.191 393 E C 1.481 178.072 176.600 -0.015 0.000 0.985 393 E CA 0.897 57.290 56.400 -0.013 0.000 0.801 393 E CB -0.363 29.331 29.700 -0.010 0.000 0.750 393 E HN 0.212 nan 8.360 nan 0.000 0.452 398 V N 1.585 121.499 119.914 0.000 0.000 2.323 398 V HA -0.164 3.876 4.120 -0.133 0.000 0.244 398 V C 2.341 178.441 176.094 0.011 0.000 1.041 398 V CA 2.375 64.680 62.300 0.008 0.000 1.025 398 V CB -0.396 31.439 31.823 0.020 0.000 0.656 398 V HN 0.288 nan 8.190 nan 0.000 0.451 399 K N 0.856 121.264 120.400 0.013 0.000 2.103 399 K HA -0.079 4.161 4.320 -0.133 0.000 0.204 399 K C 1.823 178.428 176.600 0.008 0.000 1.052 399 K CA 1.344 57.640 56.287 0.015 0.000 0.945 399 K CB -0.338 32.172 32.500 0.017 0.000 0.722 399 K HN 0.404 nan 8.250 nan 0.000 0.443 400 N N 0.900 119.602 118.700 0.003 0.000 2.142 400 N HA -0.113 4.547 4.740 -0.133 0.000 0.186 400 N C 0.541 176.051 175.510 -0.001 0.000 1.023 400 N CA 0.739 53.789 53.050 0.000 0.000 0.852 400 N CB -0.404 38.082 38.487 -0.002 0.000 0.998 400 N HN 0.333 nan 8.380 nan 0.000 0.424 404 R N 1.105 121.605 120.500 -0.000 0.000 2.081 404 R HA 0.081 4.340 4.340 -0.133 0.000 0.235 404 R C 1.724 178.022 176.300 -0.003 0.000 1.131 404 R CA 1.519 57.618 56.100 -0.002 0.000 0.960 404 R CB -0.310 29.987 30.300 -0.004 0.000 0.856 404 R HN -0.029 nan 8.270 nan 0.000 0.436 405 V N 1.748 121.659 119.914 -0.005 0.000 2.332 405 V HA -0.247 3.793 4.120 -0.133 0.000 0.248 405 V C 2.364 178.456 176.094 -0.002 0.000 1.055 405 V CA 1.684 63.980 62.300 -0.007 0.000 1.038 405 V CB -0.421 31.395 31.823 -0.011 0.000 0.651 405 V HN 0.285 nan 8.190 nan 0.000 0.450 406 L N -0.114 121.110 121.223 0.001 0.000 2.042 406 L HA -0.190 4.070 4.340 -0.133 0.000 0.210 406 L C 2.721 179.593 176.870 0.004 0.000 1.076 406 L CA 1.642 56.484 54.840 0.004 0.000 0.749 406 L CB -0.782 41.281 42.059 0.007 0.000 0.893 406 L HN 0.372 nan 8.230 nan 0.000 0.432 407 A N 0.104 122.925 122.820 0.003 0.000 1.877 407 A HA -0.176 4.064 4.320 -0.133 0.000 0.216 407 A C 2.239 179.824 177.584 0.002 0.000 1.186 407 A CA 1.493 53.532 52.037 0.002 0.000 0.620 407 A CB -0.718 18.284 19.000 0.002 0.000 0.822 407 A HN 0.348 nan 8.150 nan 0.000 0.443 408 L N -0.607 120.616 121.223 0.000 0.000 2.017 408 L HA -0.168 4.092 4.340 -0.133 0.000 0.208 408 L C 2.517 179.388 176.870 0.001 0.000 1.073 408 L CA 1.230 56.070 54.840 -0.000 0.000 0.745 408 L CB -0.668 41.390 42.059 -0.003 0.000 0.894 408 L HN 0.236 nan 8.230 nan 0.000 0.432 409 V N 0.360 120.274 119.914 0.001 0.000 2.490 409 V HA -0.223 3.817 4.120 -0.133 0.000 0.250 409 V C 2.619 178.715 176.094 0.004 0.000 1.061 409 V CA 1.904 64.206 62.300 0.003 0.000 1.064 409 V CB -1.292 30.533 31.823 0.003 0.000 0.670 409 V HN 0.605 nan 8.190 nan 0.000 0.461 410 G N -0.135 108.668 108.800 0.004 0.000 2.450 410 G HA2 -0.264 3.615 3.960 -0.133 0.000 0.220 410 G HA3 -0.264 3.615 3.960 -0.133 0.000 0.220 410 G C 1.737 176.639 174.900 0.004 0.000 1.130 410 G CA 0.680 45.782 45.100 0.005 0.000 0.760 410 G HN 0.458 nan 8.290 nan 0.000 0.557 411 R N -0.311 120.191 120.500 0.004 0.000 2.148 411 R HA 0.085 4.345 4.340 -0.133 0.000 0.227 411 R C 2.230 178.532 176.300 0.004 0.000 1.103 411 R CA 0.715 56.817 56.100 0.004 0.000 0.983 411 R CB -0.055 30.247 30.300 0.003 0.000 0.874 411 R HN 0.260 nan 8.270 nan 0.000 0.451 412 R N 0.108 120.610 120.500 0.005 0.000 2.362 412 R HA 0.118 4.378 4.340 -0.133 0.000 0.227 412 R C 0.536 176.840 176.300 0.006 0.000 0.905 412 R CA -0.100 56.004 56.100 0.006 0.000 1.067 412 R CB 0.428 30.732 30.300 0.006 0.000 1.078 412 R HN 0.007 nan 8.270 nan 0.000 0.516 413 K N 0.000 120.404 120.400 0.006 0.000 2.780 413 K HA 0.000 4.240 4.320 -0.133 0.000 0.191 413 K CA 0.000 56.291 56.287 0.007 0.000 0.838 413 K CB 0.000 32.504 32.500 0.007 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543