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 1xet_1_A DATA FIRST_RESID 6 DATA SEQUENCE FEGFRKLQRA DGFASILAIG TANPPNAVDQ STYPDFYFRI TGNEHNTELK DATA SEQUENCE DKFKRICERS AIKQRYMYLT EEILKKNPDV CAFVEVPSLD ARQAMLAMEV DATA SEQUENCE PRLAKEAAEK AIQEWGQSKS GITHLIFCST TTPDLPGADF EVAKLLGLHP DATA SEQUENCE SVKRVGVFQH GCFAGGTVLR MAKDLAENNR GARVLVICSE TTAVTFRGPS DATA SEQUENCE ETHLDSLVGQ ALFGDGASAL IVGADPIPQV EKACFEIVWT AQTVVPNSEG DATA SEQUENCE AIGGKVREVG LTFQLKGAVP DLISANIENC MVEAFSQFKI SDWNKLFWVV DATA SEQUENCE HPGGRAILDR VEAKLNLDPT KLIPTRHVMS EYGNMSSACV HFILDQTRKA DATA SEQUENCE SLQNGCSTTG EGLEMGVLFG FGPGLTIETV VLKSVPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.857 175.800 0.095 0.000 0.967 6 F CA 0.000 58.010 58.000 0.017 0.000 1.383 6 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 7 E N 0.716 121.026 120.200 0.183 0.000 2.406 7 E HA 0.394 4.744 4.350 -0.000 0.000 0.258 7 E C 1.449 178.134 176.600 0.141 0.000 1.043 7 E CA 0.588 57.071 56.400 0.138 0.000 0.929 7 E CB -0.410 29.340 29.700 0.083 0.000 0.969 7 E HN 1.224 nan 8.360 nan 0.000 0.462 8 G N 1.632 110.516 108.800 0.140 0.000 2.189 8 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 8 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 8 G C 0.995 175.977 174.900 0.136 0.000 0.975 8 G CA 0.876 46.041 45.100 0.108 0.000 0.644 8 G HN 1.173 nan 8.290 nan 0.000 0.537 9 F N 1.316 121.311 119.950 0.074 0.000 2.146 9 F HA 0.074 4.600 4.527 -0.000 0.000 0.298 9 F C 2.605 178.455 175.800 0.082 0.000 1.096 9 F CA 2.241 60.291 58.000 0.083 0.000 1.275 9 F CB -0.152 38.940 39.000 0.153 0.000 1.008 9 F HN 0.188 nan 8.300 nan 0.000 0.480 10 R N 0.943 121.657 120.500 0.356 0.000 2.081 10 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 10 R C 2.129 178.462 176.300 0.056 0.000 1.131 10 R CA 1.779 58.008 56.100 0.214 0.000 0.960 10 R CB -0.413 29.997 30.300 0.185 0.000 0.856 10 R HN 0.233 nan 8.270 nan 0.000 0.436 11 K N -0.083 120.344 120.400 0.044 0.000 2.057 11 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 11 K C 1.959 178.534 176.600 -0.042 0.000 1.049 11 K CA 1.487 57.776 56.287 0.003 0.000 0.931 11 K CB -0.150 32.358 32.500 0.013 0.000 0.714 11 K HN 0.234 nan 8.250 nan 0.000 0.440 12 L N 0.745 121.917 121.223 -0.084 0.000 2.240 12 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 12 L C 2.698 179.465 176.870 -0.171 0.000 1.106 12 L CA 0.833 55.597 54.840 -0.127 0.000 0.793 12 L CB -0.271 41.694 42.059 -0.157 0.000 0.927 12 L HN 0.317 nan 8.230 nan 0.000 0.446 13 Q N 1.199 120.860 119.800 -0.232 0.000 2.119 13 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 13 Q C 1.146 177.095 176.000 -0.085 0.000 0.972 13 Q CA 0.733 56.410 55.803 -0.210 0.000 0.847 13 Q CB 0.261 28.869 28.738 -0.216 0.000 0.903 13 Q HN 0.476 nan 8.270 nan 0.000 0.433 14 R N -0.489 119.978 120.500 -0.056 0.000 2.546 14 R HA 0.627 4.967 4.340 -0.000 0.000 0.266 14 R C -0.664 175.611 176.300 -0.041 0.000 1.086 14 R CA -0.124 55.955 56.100 -0.035 0.000 1.160 14 R CB 0.712 30.999 30.300 -0.022 0.000 1.138 14 R HN 0.024 nan 8.270 nan 0.000 0.567 15 A N 0.393 123.190 122.820 -0.039 0.000 2.252 15 A HA 0.241 4.561 4.320 -0.000 0.000 0.305 15 A C -0.191 177.363 177.584 -0.050 0.000 1.097 15 A CA -0.714 51.299 52.037 -0.039 0.000 0.849 15 A CB 0.718 19.697 19.000 -0.036 0.000 1.142 15 A HN 0.902 nan 8.150 nan 0.000 0.499 16 D N 0.059 120.429 120.400 -0.050 0.000 2.269 16 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 16 D C 1.244 177.480 176.300 -0.108 0.000 0.962 16 D CA 1.518 55.478 54.000 -0.067 0.000 0.884 16 D CB -0.277 40.494 40.800 -0.048 0.000 1.023 16 D HN 0.618 nan 8.370 nan 0.000 0.484 17 G N -0.425 108.323 108.800 -0.088 0.000 2.583 17 G HA2 0.402 4.362 3.960 -0.000 0.000 0.280 17 G HA3 0.402 4.362 3.960 -0.000 0.000 0.280 17 G C -0.650 174.177 174.900 -0.121 0.000 1.376 17 G CA -0.567 44.456 45.100 -0.130 0.000 1.043 17 G HN -0.115 nan 8.290 nan 0.000 0.538 18 F N 0.752 120.709 119.950 0.011 0.000 2.459 18 F HA 0.459 4.986 4.527 -0.000 0.000 0.346 18 F C 1.259 177.057 175.800 -0.003 0.000 1.128 18 F CA -0.155 57.851 58.000 0.010 0.000 1.268 18 F CB 0.876 39.889 39.000 0.021 0.000 1.161 18 F HN 0.458 nan 8.300 nan 0.000 0.583 19 A N 2.500 125.450 122.820 0.215 0.000 2.511 19 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 19 A C -0.153 177.482 177.584 0.085 0.000 1.069 19 A CA -0.103 51.986 52.037 0.087 0.000 0.763 19 A CB -0.147 18.874 19.000 0.035 0.000 1.001 19 A HN 0.665 nan 8.150 nan 0.000 0.498 20 S N 1.293 117.019 115.700 0.044 0.000 2.536 20 S HA 0.518 4.988 4.470 -0.000 0.000 0.287 20 S C -0.335 174.269 174.600 0.007 0.000 1.101 20 S CA -0.443 57.783 58.200 0.044 0.000 0.950 20 S CB 1.292 64.525 63.200 0.054 0.000 1.056 20 S HN 0.572 nan 8.310 nan 0.000 0.481 21 I N 3.077 123.669 120.570 0.036 0.000 2.436 21 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 21 I C 0.490 176.606 176.117 -0.002 0.000 1.083 21 I CA 0.041 61.347 61.300 0.009 0.000 1.372 21 I CB 0.345 38.407 38.000 0.103 0.000 1.408 21 I HN 0.590 nan 8.210 nan 0.000 0.516 22 L N 6.657 127.846 121.223 -0.056 0.000 2.640 22 L HA 0.492 4.832 4.340 -0.000 0.000 0.230 22 L C 0.586 177.461 176.870 0.009 0.000 1.123 22 L CA -0.004 54.829 54.840 -0.012 0.000 0.900 22 L CB -0.061 41.991 42.059 -0.011 0.000 1.146 22 L HN 0.748 nan 8.230 nan 0.000 0.484 23 A N 0.620 123.414 122.820 -0.043 0.000 2.581 23 A HA 0.695 5.015 4.320 -0.000 0.000 0.294 23 A C -1.514 176.033 177.584 -0.061 0.000 1.035 23 A CA -0.405 51.620 52.037 -0.021 0.000 0.684 23 A CB 1.015 20.026 19.000 0.019 0.000 1.282 23 A HN 0.035 nan 8.150 nan 0.000 0.417 24 I N 1.184 121.725 120.570 -0.049 0.000 2.512 24 I HA 0.612 4.782 4.170 -0.000 0.000 0.287 24 I C 0.364 176.418 176.117 -0.105 0.000 1.069 24 I CA -0.511 60.737 61.300 -0.086 0.000 1.056 24 I CB 2.435 40.403 38.000 -0.053 0.000 1.229 24 I HN 0.900 nan 8.210 nan 0.000 0.429 25 G N 3.053 111.768 108.800 -0.142 0.000 2.524 25 G HA2 0.785 4.745 3.960 -0.000 0.000 0.310 25 G HA3 0.785 4.745 3.960 -0.000 0.000 0.310 25 G C -0.812 173.936 174.900 -0.253 0.000 1.279 25 G CA -0.494 44.513 45.100 -0.155 0.000 0.974 25 G HN 0.556 nan 8.290 nan 0.000 0.484 26 T N -1.992 112.369 114.554 -0.322 0.000 2.906 26 T HA 0.881 5.231 4.350 -0.000 0.000 0.295 26 T C -0.419 174.136 174.700 -0.242 0.000 1.075 26 T CA -0.418 61.381 62.100 -0.501 0.000 1.005 26 T CB 2.133 70.272 68.868 -1.215 0.000 1.136 26 T HN 1.850 nan 8.240 nan 0.000 0.498 27 A N 1.543 124.301 122.820 -0.103 0.000 2.606 27 A HA 0.876 5.196 4.320 -0.000 0.000 0.293 27 A C -1.423 176.213 177.584 0.087 0.000 1.082 27 A CA -1.091 50.943 52.037 -0.005 0.000 0.685 27 A CB 1.413 20.413 19.000 -0.000 0.000 1.284 27 A HN 0.941 nan 8.150 nan 0.000 0.408 28 N N -0.038 118.669 118.700 0.012 0.000 2.494 28 N HA 0.661 5.401 4.740 -0.000 0.000 0.270 28 N C -3.210 172.299 175.510 -0.002 0.000 1.285 28 N CA -1.193 51.858 53.050 0.002 0.000 0.812 28 N CB 1.996 40.367 38.487 -0.195 0.000 1.557 28 N HN 0.372 nan 8.380 nan 0.000 0.487 29 P HA 0.130 nan 4.420 nan 0.000 0.268 29 P C -2.237 175.146 177.300 0.138 0.000 1.205 29 P CA -0.803 62.387 63.100 0.150 0.000 0.771 29 P CB 0.158 31.998 31.700 0.233 0.000 0.858 30 P HA 0.052 nan 4.420 nan 0.000 0.249 30 P C -0.555 176.844 177.300 0.166 0.000 1.686 30 P CA 0.483 63.654 63.100 0.119 0.000 0.873 30 P CB -0.482 31.265 31.700 0.077 0.000 1.828 31 N N 0.640 119.489 118.700 0.248 0.000 2.675 31 N HA 0.354 5.094 4.740 -0.000 0.000 0.254 31 N C -1.043 174.556 175.510 0.149 0.000 1.224 31 N CA -0.515 52.632 53.050 0.161 0.000 0.777 31 N CB 0.753 39.292 38.487 0.087 0.000 1.256 31 N HN -0.038 nan 8.380 nan 0.000 0.531 32 A N 1.874 124.743 122.820 0.082 0.000 2.454 32 A HA 0.461 4.780 4.320 -0.000 0.000 0.260 32 A C -0.255 177.202 177.584 -0.211 0.000 1.106 32 A CA -0.219 51.659 52.037 -0.265 0.000 0.780 32 A CB 0.287 19.127 19.000 -0.268 0.000 1.044 32 A HN 0.378 nan 8.150 nan 0.000 0.498 33 V N 4.596 124.351 119.914 -0.265 0.000 2.357 33 V HA 0.185 4.305 4.120 -0.000 0.000 0.284 33 V C -0.420 175.559 176.094 -0.191 0.000 1.018 33 V CA -0.841 61.344 62.300 -0.192 0.000 0.841 33 V CB 1.373 33.096 31.823 -0.168 0.000 0.991 33 V HN 0.862 nan 8.190 nan 0.000 0.437 34 D N 3.373 123.703 120.400 -0.118 0.000 2.390 34 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 34 D C 0.859 177.144 176.300 -0.024 0.000 1.144 34 D CA 0.102 54.049 54.000 -0.088 0.000 0.880 34 D CB 1.907 42.675 40.800 -0.053 0.000 1.182 34 D HN 0.575 nan 8.370 nan 0.000 0.451 35 Q N 1.705 121.466 119.800 -0.065 0.000 2.119 35 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 35 Q C 1.827 177.849 176.000 0.036 0.000 0.972 35 Q CA 1.504 57.289 55.803 -0.031 0.000 0.847 35 Q CB -0.039 28.638 28.738 -0.102 0.000 0.903 35 Q HN 0.511 nan 8.270 nan 0.000 0.433 36 S N -1.378 114.329 115.700 0.011 0.000 2.419 36 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 36 S C 1.697 176.337 174.600 0.066 0.000 1.019 36 S CA 1.450 59.662 58.200 0.021 0.000 0.982 36 S CB -0.686 62.516 63.200 0.003 0.000 0.789 36 S HN 0.528 nan 8.310 nan 0.000 0.490 37 T N -3.545 111.073 114.554 0.105 0.000 3.085 37 T HA 0.298 4.648 4.350 -0.000 0.000 0.264 37 T C 1.044 175.900 174.700 0.260 0.000 1.019 37 T CA -0.421 61.767 62.100 0.146 0.000 0.910 37 T CB -0.443 68.490 68.868 0.108 0.000 1.059 37 T HN 0.299 nan 8.240 nan 0.000 0.542 38 Y N 3.120 123.515 120.300 0.159 0.000 2.200 38 Y HA 0.170 4.720 4.550 -0.000 0.000 0.290 38 Y C -1.052 175.159 175.900 0.518 0.000 1.137 38 Y CA 0.572 58.858 58.100 0.309 0.000 1.163 38 Y CB -0.965 37.630 38.460 0.225 0.000 0.988 38 Y HN 0.205 nan 8.280 nan 0.000 0.518 39 P HA -0.155 nan 4.420 nan 0.000 0.215 39 P C 1.171 178.716 177.300 0.408 0.000 1.157 39 P CA 2.299 65.735 63.100 0.560 0.000 0.874 39 P CB 0.081 31.969 31.700 0.313 0.000 0.790 40 D N -1.807 118.746 120.400 0.256 0.000 2.097 40 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 40 D C 1.705 178.120 176.300 0.192 0.000 0.984 40 D CA 0.901 55.014 54.000 0.188 0.000 0.826 40 D CB -1.028 39.858 40.800 0.144 0.000 0.973 40 D HN 0.085 nan 8.370 nan 0.000 0.460 41 F N 0.669 120.665 119.950 0.078 0.000 2.069 41 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 41 F C 2.344 178.144 175.800 -0.000 0.000 1.113 41 F CA 1.366 59.387 58.000 0.035 0.000 1.214 41 F CB -0.715 38.313 39.000 0.045 0.000 0.978 41 F HN -0.033 nan 8.300 nan 0.000 0.474 42 Y N -0.077 120.084 120.300 -0.231 0.000 2.114 42 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 42 Y C 2.061 177.768 175.900 -0.322 0.000 1.165 42 Y CA 2.095 59.965 58.100 -0.383 0.000 1.148 42 Y CB -1.105 37.037 38.460 -0.531 0.000 0.972 42 Y HN 0.114 nan 8.280 nan 0.000 0.504 43 F N 0.062 119.805 119.950 -0.344 0.000 2.325 43 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 43 F C 2.661 178.262 175.800 -0.332 0.000 1.090 43 F CA 1.554 59.318 58.000 -0.393 0.000 1.392 43 F CB -0.469 38.424 39.000 -0.178 0.000 1.053 43 F HN 0.003 nan 8.300 nan 0.000 0.521 44 R N 0.294 120.711 120.500 -0.138 0.000 2.057 44 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 44 R C 2.188 178.315 176.300 -0.288 0.000 1.136 44 R CA 1.423 57.416 56.100 -0.178 0.000 0.952 44 R CB -0.704 29.514 30.300 -0.136 0.000 0.848 44 R HN 0.207 nan 8.270 nan 0.000 0.430 45 I N 1.601 121.898 120.570 -0.455 0.000 2.454 45 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 45 I C 1.623 177.561 176.117 -0.300 0.000 1.156 45 I CA 1.829 62.872 61.300 -0.428 0.000 1.433 45 I CB -0.111 37.483 38.000 -0.678 0.000 1.082 45 I HN 0.455 nan 8.210 nan 0.000 0.432 46 T N -2.637 111.685 114.554 -0.387 0.000 3.107 46 T HA 0.342 4.691 4.350 -0.000 0.000 0.249 46 T C 1.401 175.925 174.700 -0.293 0.000 1.096 46 T CA 0.201 62.086 62.100 -0.358 0.000 1.012 46 T CB -0.304 68.185 68.868 -0.632 0.000 0.977 46 T HN 0.548 nan 8.240 nan 0.000 0.527 47 G N 2.107 110.751 108.800 -0.259 0.000 2.225 47 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 47 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 47 G C 0.235 175.018 174.900 -0.194 0.000 1.060 47 G CA 0.010 44.989 45.100 -0.202 0.000 0.833 47 G HN 0.554 nan 8.290 nan 0.000 0.498 48 N N -0.424 118.162 118.700 -0.189 0.000 2.365 48 N HA 0.309 5.049 4.740 -0.000 0.000 0.257 48 N C 1.629 177.198 175.510 0.099 0.000 1.287 48 N CA 0.818 53.826 53.050 -0.069 0.000 0.882 48 N CB 0.479 38.874 38.487 -0.152 0.000 1.250 48 N HN 0.727 nan 8.380 nan 0.000 0.507 49 E N 0.510 120.698 120.200 -0.020 0.000 2.171 49 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 49 E C 1.289 177.954 176.600 0.109 0.000 0.997 49 E CA 1.309 57.723 56.400 0.023 0.000 0.810 49 E CB -1.131 28.528 29.700 -0.068 0.000 0.738 49 E HN 0.650 nan 8.360 nan 0.000 0.467 50 H N -0.995 118.088 119.070 0.022 0.000 2.547 50 H HA 0.076 4.632 4.556 -0.000 0.000 0.272 50 H C 0.967 176.298 175.328 0.006 0.000 0.989 50 H CA 0.104 56.156 56.048 0.005 0.000 1.214 50 H CB 0.421 30.183 29.762 -0.000 0.000 1.389 50 H HN 0.191 nan 8.280 nan 0.000 0.577 51 N N 1.446 120.235 118.700 0.149 0.000 3.178 51 N HA -0.032 4.708 4.740 -0.000 0.000 0.300 51 N C 0.517 176.033 175.510 0.010 0.000 1.242 51 N CA 0.026 53.135 53.050 0.098 0.000 1.192 51 N CB 0.234 38.814 38.487 0.154 0.000 1.463 51 N HN 0.226 nan 8.380 nan 0.000 0.539 52 T N 0.555 115.100 114.554 -0.015 0.000 2.665 52 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 52 T C 1.403 176.048 174.700 -0.091 0.000 1.035 52 T CA 1.357 63.413 62.100 -0.074 0.000 1.151 52 T CB 0.065 68.908 68.868 -0.042 0.000 0.862 52 T HN 0.541 nan 8.240 nan 0.000 0.438 53 E N 0.558 120.733 120.200 -0.042 0.000 2.077 53 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 53 E C 2.176 178.762 176.600 -0.024 0.000 0.989 53 E CA 0.782 57.165 56.400 -0.029 0.000 0.800 53 E CB -0.283 29.412 29.700 -0.008 0.000 0.746 53 E HN 0.221 nan 8.360 nan 0.000 0.452 54 L N 1.670 122.895 121.223 0.002 0.000 2.093 54 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 54 L C 2.184 179.023 176.870 -0.052 0.000 1.085 54 L CA 1.760 56.653 54.840 0.089 0.000 0.755 54 L CB -0.261 41.942 42.059 0.241 0.000 0.904 54 L HN -0.093 nan 8.230 nan 0.000 0.435 55 K N -0.955 119.127 120.400 -0.530 0.000 2.097 55 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 55 K C 1.623 178.036 176.600 -0.312 0.000 1.050 55 K CA 1.431 57.069 56.287 -1.081 0.000 0.938 55 K CB -0.026 31.800 32.500 -1.123 0.000 0.718 55 K HN 0.318 nan 8.250 nan 0.000 0.442 56 D N 0.835 121.135 120.400 -0.167 0.000 2.144 56 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 56 D C 1.605 177.902 176.300 -0.004 0.000 0.978 56 D CA 1.089 55.050 54.000 -0.066 0.000 0.833 56 D CB 0.124 40.892 40.800 -0.052 0.000 0.961 56 D HN 0.257 nan 8.370 nan 0.000 0.470 57 K N -0.177 120.244 120.400 0.035 0.000 2.097 57 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 57 K C 2.025 178.715 176.600 0.150 0.000 1.049 57 K CA 0.571 56.907 56.287 0.082 0.000 0.933 57 K CB -0.191 32.372 32.500 0.104 0.000 0.717 57 K HN 0.074 nan 8.250 nan 0.000 0.442 58 F N 2.543 122.523 119.950 0.050 0.000 2.146 58 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 58 F C 1.898 177.741 175.800 0.072 0.000 1.096 58 F CA 1.425 59.499 58.000 0.124 0.000 1.275 58 F CB -0.020 39.184 39.000 0.338 0.000 1.008 58 F HN -0.167 nan 8.300 nan 0.000 0.480 59 K N -0.077 120.327 120.400 0.007 0.000 2.044 59 K HA -0.257 4.062 4.320 -0.000 0.000 0.210 59 K C 2.366 178.895 176.600 -0.118 0.000 1.049 59 K CA 1.766 58.000 56.287 -0.088 0.000 0.927 59 K CB -0.333 32.147 32.500 -0.034 0.000 0.713 59 K HN 0.204 nan 8.250 nan 0.000 0.443 60 R N 1.164 121.624 120.500 -0.066 0.000 2.083 60 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 60 R C 2.189 178.438 176.300 -0.084 0.000 1.137 60 R CA 1.662 57.728 56.100 -0.056 0.000 0.951 60 R CB -0.300 29.987 30.300 -0.022 0.000 0.851 60 R HN 0.162 nan 8.270 nan 0.000 0.434 61 I N 0.146 120.653 120.570 -0.104 0.000 2.179 61 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 61 I C 2.565 178.562 176.117 -0.201 0.000 1.088 61 I CA 1.133 62.358 61.300 -0.124 0.000 1.357 61 I CB -0.309 37.640 38.000 -0.084 0.000 1.051 61 I HN 0.351 nan 8.210 nan 0.000 0.409 62 C N 0.656 119.753 119.300 -0.338 0.000 2.429 62 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 62 C C 2.647 177.533 174.990 -0.174 0.000 1.262 62 C CA 0.812 59.644 59.018 -0.310 0.000 1.733 62 C CB -1.086 26.414 27.740 -0.400 0.000 2.010 62 C HN 0.487 nan 8.230 nan 0.000 0.483 63 E N 0.250 120.367 120.200 -0.139 0.000 2.204 63 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 63 E C 2.438 178.994 176.600 -0.074 0.000 0.990 63 E CA 1.512 57.859 56.400 -0.088 0.000 0.821 63 E CB -0.093 29.566 29.700 -0.068 0.000 0.750 63 E HN 0.700 nan 8.360 nan 0.000 0.477 64 R N 0.601 121.054 120.500 -0.079 0.000 2.362 64 R HA 0.117 4.457 4.340 -0.000 0.000 0.227 64 R C 1.841 178.102 176.300 -0.065 0.000 0.905 64 R CA 0.801 56.865 56.100 -0.061 0.000 1.067 64 R CB -0.682 29.588 30.300 -0.050 0.000 1.078 64 R HN 0.235 nan 8.270 nan 0.000 0.516 65 S N -1.124 114.524 115.700 -0.087 0.000 2.453 65 S HA 0.296 4.766 4.470 -0.000 0.000 0.231 65 S C 1.675 176.232 174.600 -0.072 0.000 1.005 65 S CA 0.926 59.073 58.200 -0.088 0.000 0.949 65 S CB -0.058 63.069 63.200 -0.122 0.000 0.774 65 S HN 1.910 nan 8.310 nan 0.000 0.510 66 A N 0.238 123.018 122.820 -0.066 0.000 2.872 66 A HA -0.132 4.188 4.320 -0.000 0.000 0.273 66 A C 0.127 177.672 177.584 -0.065 0.000 1.442 66 A CA 1.005 53.010 52.037 -0.053 0.000 0.801 66 A CB -2.571 16.408 19.000 -0.036 0.000 1.031 66 A HN 0.668 nan 8.150 nan 0.000 0.582 67 I N -1.388 119.130 120.570 -0.087 0.000 2.410 67 I HA 0.483 4.653 4.170 -0.000 0.000 0.286 67 I C 1.186 177.232 176.117 -0.118 0.000 1.009 67 I CA 0.008 61.244 61.300 -0.107 0.000 1.111 67 I CB 1.541 39.467 38.000 -0.124 0.000 1.262 67 I HN 0.328 nan 8.210 nan 0.000 0.443 68 K N 5.183 125.508 120.400 -0.126 0.000 2.243 68 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 68 K C 0.586 177.088 176.600 -0.164 0.000 1.051 68 K CA 1.061 57.273 56.287 -0.124 0.000 0.970 68 K CB 0.005 32.438 32.500 -0.111 0.000 0.755 68 K HN 0.802 nan 8.250 nan 0.000 0.465 69 Q N -2.441 117.228 119.800 -0.219 0.000 2.633 69 Q HA 0.635 4.975 4.340 -0.000 0.000 0.289 69 Q C -1.432 174.367 176.000 -0.335 0.000 0.940 69 Q CA -1.136 54.492 55.803 -0.292 0.000 0.785 69 Q CB 1.630 30.152 28.738 -0.361 0.000 1.467 69 Q HN 0.177 nan 8.270 nan 0.000 0.401 70 R N 0.557 120.835 120.500 -0.371 0.000 2.651 70 R HA 0.435 4.775 4.340 -0.000 0.000 0.278 70 R C -1.595 174.514 176.300 -0.319 0.000 1.010 70 R CA -0.788 55.144 56.100 -0.280 0.000 0.896 70 R CB 1.822 32.012 30.300 -0.184 0.000 1.211 70 R HN 0.559 nan 8.270 nan 0.000 0.456 71 Y N 2.454 122.762 120.300 0.014 0.000 2.336 71 Y HA 0.381 4.931 4.550 -0.000 0.000 0.335 71 Y C 0.419 176.358 175.900 0.065 0.000 1.046 71 Y CA -0.060 58.069 58.100 0.049 0.000 1.198 71 Y CB 1.155 39.682 38.460 0.111 0.000 1.182 71 Y HN 0.250 nan 8.280 nan 0.000 0.502 72 M N 3.339 123.052 119.600 0.188 0.000 2.263 72 M HA 0.164 4.644 4.480 -0.000 0.000 0.295 72 M C 0.020 176.423 176.300 0.172 0.000 1.028 72 M CA -0.823 54.577 55.300 0.167 0.000 0.921 72 M CB 1.617 34.283 32.600 0.110 0.000 1.601 72 M HN 0.803 nan 8.290 nan 0.000 0.440 73 Y N 4.033 124.387 120.300 0.090 0.000 2.145 73 Y HA 0.050 4.600 4.550 -0.000 0.000 0.286 73 Y C 0.204 176.129 175.900 0.042 0.000 1.145 73 Y CA 1.409 59.549 58.100 0.067 0.000 1.148 73 Y CB 0.125 38.622 38.460 0.062 0.000 0.981 73 Y HN 0.537 nan 8.280 nan 0.000 0.507 74 L N 2.968 124.091 121.223 -0.166 0.000 2.534 74 L HA 0.125 4.464 4.340 -0.000 0.000 0.271 74 L C 0.558 177.319 176.870 -0.181 0.000 1.178 74 L CA 0.369 55.027 54.840 -0.304 0.000 0.907 74 L CB 0.041 41.960 42.059 -0.233 0.000 1.164 74 L HN 0.308 nan 8.230 nan 0.000 0.482 75 T N -1.963 112.473 114.554 -0.197 0.000 2.940 75 T HA 0.215 4.565 4.350 -0.000 0.000 0.288 75 T C 0.752 175.468 174.700 0.027 0.000 1.045 75 T CA -0.857 61.208 62.100 -0.059 0.000 1.018 75 T CB 1.919 70.739 68.868 -0.079 0.000 1.151 75 T HN 0.627 nan 8.240 nan 0.000 0.529 76 E N 0.345 120.635 120.200 0.150 0.000 2.118 76 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 76 E C 2.395 179.026 176.600 0.052 0.000 0.992 76 E CA 1.816 58.331 56.400 0.192 0.000 0.804 76 E CB -0.417 29.446 29.700 0.273 0.000 0.741 76 E HN 0.855 nan 8.360 nan 0.000 0.458 77 E N 1.009 121.221 120.200 0.021 0.000 2.031 77 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 77 E C 1.882 178.461 176.600 -0.034 0.000 0.994 77 E CA 1.582 57.978 56.400 -0.007 0.000 0.800 77 E CB -0.924 28.769 29.700 -0.012 0.000 0.752 77 E HN 0.402 nan 8.360 nan 0.000 0.447 78 I N 0.153 120.678 120.570 -0.075 0.000 2.208 78 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 78 I C 2.793 178.861 176.117 -0.081 0.000 1.097 78 I CA 1.249 62.487 61.300 -0.102 0.000 1.363 78 I CB -0.194 37.675 38.000 -0.219 0.000 1.051 78 I HN 0.220 nan 8.210 nan 0.000 0.413 79 L N 0.398 121.567 121.223 -0.090 0.000 2.141 79 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 79 L C 2.507 179.349 176.870 -0.046 0.000 1.094 79 L CA 1.163 55.952 54.840 -0.085 0.000 0.763 79 L CB -0.416 41.572 42.059 -0.117 0.000 0.908 79 L HN 0.190 nan 8.230 nan 0.000 0.437 80 K N 0.850 121.229 120.400 -0.035 0.000 2.288 80 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 80 K C 2.118 178.706 176.600 -0.020 0.000 1.048 80 K CA 1.255 57.526 56.287 -0.027 0.000 0.956 80 K CB 0.110 32.600 32.500 -0.018 0.000 0.746 80 K HN 0.174 nan 8.250 nan 0.000 0.461 81 K N 0.499 120.887 120.400 -0.019 0.000 2.404 81 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 81 K C 0.208 176.805 176.600 -0.006 0.000 1.023 81 K CA 0.370 56.650 56.287 -0.010 0.000 1.094 81 K CB -0.048 32.447 32.500 -0.008 0.000 0.841 81 K HN 0.187 nan 8.250 nan 0.000 0.523 82 N N 0.615 119.310 118.700 -0.009 0.000 2.733 82 N HA 0.154 4.894 4.740 -0.000 0.000 0.271 82 N C -2.570 172.944 175.510 0.007 0.000 1.720 82 N CA -1.159 51.893 53.050 0.003 0.000 0.803 82 N CB 1.918 40.410 38.487 0.009 0.000 1.208 82 N HN -0.030 nan 8.380 nan 0.000 0.498 83 P HA -0.125 nan 4.420 nan 0.000 0.216 83 P C 0.812 178.121 177.300 0.014 0.000 1.150 83 P CA 1.244 64.344 63.100 -0.001 0.000 0.843 83 P CB 0.433 32.127 31.700 -0.010 0.000 0.787 84 D N -1.086 119.323 120.400 0.016 0.000 2.182 84 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 84 D C 1.810 178.137 176.300 0.045 0.000 0.986 84 D CA 0.926 54.938 54.000 0.020 0.000 0.847 84 D CB -0.714 40.094 40.800 0.014 0.000 0.942 84 D HN 0.049 nan 8.370 nan 0.000 0.467 85 V N 0.094 120.052 119.914 0.074 0.000 2.809 85 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 85 V C 2.260 178.497 176.094 0.237 0.000 1.080 85 V CA 0.833 63.220 62.300 0.145 0.000 1.102 85 V CB -0.191 31.715 31.823 0.138 0.000 0.705 85 V HN 0.289 nan 8.190 nan 0.000 0.475 86 C N 0.125 119.523 119.300 0.164 0.000 2.539 86 C HA 0.466 4.926 4.460 -0.000 0.000 0.268 86 C C 1.690 176.701 174.990 0.036 0.000 1.395 86 C CA -0.411 58.704 59.018 0.162 0.000 1.757 86 C CB -1.325 26.452 27.740 0.062 0.000 1.851 86 C HN 0.542 nan 8.230 nan 0.000 0.545 87 A N -0.348 122.491 122.820 0.032 0.000 2.280 87 A HA 0.515 4.835 4.320 -0.000 0.000 0.268 87 A C 0.538 178.147 177.584 0.042 0.000 1.111 87 A CA -0.252 51.792 52.037 0.013 0.000 0.814 87 A CB 0.088 19.091 19.000 0.005 0.000 1.093 87 A HN 0.418 nan 8.150 nan 0.000 0.498 88 F N 0.281 120.169 119.950 -0.102 0.000 2.140 88 F HA 0.195 4.722 4.527 -0.000 0.000 0.278 88 F C 1.450 177.189 175.800 -0.101 0.000 1.121 88 F CA 2.000 59.926 58.000 -0.123 0.000 1.139 88 F CB 0.295 39.207 39.000 -0.148 0.000 1.062 88 F HN 0.424 nan 8.300 nan 0.000 0.501 89 V N -1.896 117.876 119.914 -0.236 0.000 3.537 89 V HA 0.204 4.324 4.120 -0.000 0.000 0.315 89 V C 0.855 176.895 176.094 -0.090 0.000 1.541 89 V CA 0.248 62.371 62.300 -0.295 0.000 1.160 89 V CB -0.177 31.361 31.823 -0.474 0.000 0.998 89 V HN 0.504 nan 8.190 nan 0.000 0.473 90 E N 2.225 122.417 120.200 -0.013 0.000 2.347 90 E HA 0.017 4.366 4.350 -0.000 0.000 0.196 90 E C 0.702 177.294 176.600 -0.014 0.000 1.008 90 E CA 1.650 58.051 56.400 0.002 0.000 0.852 90 E CB 0.477 30.190 29.700 0.020 0.000 0.783 90 E HN 1.002 nan 8.360 nan 0.000 0.505 91 V N -2.197 117.701 119.914 -0.027 0.000 3.049 91 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 91 V C -2.922 173.153 176.094 -0.033 0.000 1.148 91 V CA -2.530 59.757 62.300 -0.023 0.000 0.990 91 V CB 1.932 33.748 31.823 -0.013 0.000 1.039 91 V HN -0.158 nan 8.190 nan 0.000 0.430 92 P HA 0.344 nan 4.420 nan 0.000 0.272 92 P C 0.126 177.417 177.300 -0.015 0.000 1.230 92 P CA 0.329 63.413 63.100 -0.026 0.000 0.788 92 P CB 1.632 33.320 31.700 -0.019 0.000 0.949 93 S N -0.686 115.008 115.700 -0.011 0.000 2.760 93 S HA 0.000 4.470 4.470 -0.000 0.000 0.263 93 S C 1.192 175.800 174.600 0.014 0.000 1.007 93 S CA -0.322 57.882 58.200 0.008 0.000 1.358 93 S CB -0.769 62.443 63.200 0.019 0.000 1.228 93 S HN 0.234 nan 8.310 nan 0.000 0.684 94 L N 3.241 124.465 121.223 0.003 0.000 1.989 94 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 94 L C 1.693 178.568 176.870 0.008 0.000 1.071 94 L CA 2.464 57.307 54.840 0.006 0.000 0.749 94 L CB -0.951 41.105 42.059 -0.005 0.000 0.890 94 L HN 0.168 nan 8.230 nan 0.000 0.431 95 D N 0.028 120.430 120.400 0.003 0.000 2.116 95 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 95 D C 2.185 178.492 176.300 0.012 0.000 0.998 95 D CA 1.793 55.795 54.000 0.003 0.000 0.836 95 D CB -0.426 40.374 40.800 0.001 0.000 0.951 95 D HN 0.540 nan 8.370 nan 0.000 0.449 96 A N 0.621 123.453 122.820 0.020 0.000 1.902 96 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 96 A C 2.175 179.787 177.584 0.046 0.000 1.181 96 A CA 1.394 53.450 52.037 0.032 0.000 0.623 96 A CB -0.394 18.627 19.000 0.035 0.000 0.818 96 A HN 0.137 nan 8.150 nan 0.000 0.443 97 R N -0.740 119.788 120.500 0.048 0.000 2.075 97 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 97 R C 2.364 178.685 176.300 0.034 0.000 1.126 97 R CA 1.288 57.424 56.100 0.060 0.000 0.963 97 R CB -0.278 30.061 30.300 0.064 0.000 0.858 97 R HN 0.513 nan 8.270 nan 0.000 0.435 98 Q N 0.404 120.213 119.800 0.015 0.000 2.135 98 Q HA -0.130 4.209 4.340 -0.000 0.000 0.204 98 Q C 2.185 178.181 176.000 -0.006 0.000 0.981 98 Q CA 1.813 57.613 55.803 -0.005 0.000 0.856 98 Q CB -0.331 28.398 28.738 -0.014 0.000 0.902 98 Q HN 0.371 nan 8.270 nan 0.000 0.425 99 A N 0.634 123.459 122.820 0.008 0.000 1.902 99 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 99 A C 2.205 179.798 177.584 0.016 0.000 1.181 99 A CA 1.488 53.533 52.037 0.012 0.000 0.623 99 A CB -0.478 18.537 19.000 0.025 0.000 0.818 99 A HN 0.299 nan 8.150 nan 0.000 0.443 100 M N -0.550 119.072 119.600 0.037 0.000 2.086 100 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 100 M C 2.108 178.341 176.300 -0.111 0.000 1.067 100 M CA 1.367 56.684 55.300 0.028 0.000 1.116 100 M CB -0.502 32.188 32.600 0.150 0.000 1.348 100 M HN 0.367 nan 8.290 nan 0.000 0.407 101 L N -0.230 120.952 121.223 -0.069 0.000 2.017 101 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 101 L C 2.847 179.673 176.870 -0.072 0.000 1.073 101 L CA 1.235 56.026 54.840 -0.080 0.000 0.745 101 L CB -1.096 40.941 42.059 -0.036 0.000 0.894 101 L HN 0.321 nan 8.230 nan 0.000 0.432 102 A N -0.165 122.623 122.820 -0.053 0.000 1.986 102 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 102 A C 2.265 179.820 177.584 -0.047 0.000 1.171 102 A CA 2.087 54.097 52.037 -0.046 0.000 0.640 102 A CB -0.391 18.590 19.000 -0.033 0.000 0.811 102 A HN 0.415 nan 8.150 nan 0.000 0.451 103 M N -2.381 117.184 119.600 -0.060 0.000 2.398 103 M HA 0.021 4.501 4.480 -0.000 0.000 0.261 103 M C 2.204 178.446 176.300 -0.096 0.000 1.125 103 M CA 1.444 56.711 55.300 -0.056 0.000 1.183 103 M CB -0.240 32.345 32.600 -0.024 0.000 1.322 103 M HN 0.382 nan 8.290 nan 0.000 0.467 104 E N 0.826 120.896 120.200 -0.217 0.000 2.072 104 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 104 E C 1.824 178.349 176.600 -0.125 0.000 0.985 104 E CA 1.239 57.466 56.400 -0.288 0.000 0.801 104 E CB -0.225 29.016 29.700 -0.764 0.000 0.750 104 E HN 0.184 nan 8.360 nan 0.000 0.452 105 V N 1.245 121.118 119.914 -0.069 0.000 2.295 105 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 105 V C -0.810 175.353 176.094 0.115 0.000 1.049 105 V CA 2.304 64.641 62.300 0.061 0.000 1.024 105 V CB -1.320 30.581 31.823 0.130 0.000 0.648 105 V HN 0.282 nan 8.190 nan 0.000 0.447 106 P HA -0.116 nan 4.420 nan 0.000 0.219 106 P C 1.699 179.011 177.300 0.021 0.000 1.150 106 P CA 1.161 64.261 63.100 -0.000 0.000 0.814 106 P CB -0.068 31.594 31.700 -0.063 0.000 0.787 107 R N 0.125 120.632 120.500 0.011 0.000 2.062 107 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 107 R C 2.090 178.412 176.300 0.036 0.000 1.136 107 R CA 1.371 57.480 56.100 0.016 0.000 0.948 107 R CB -0.946 29.359 30.300 0.008 0.000 0.845 107 R HN 0.151 nan 8.270 nan 0.000 0.430 108 L N 0.417 121.668 121.223 0.046 0.000 2.093 108 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 108 L C 2.769 179.685 176.870 0.076 0.000 1.085 108 L CA 1.204 56.080 54.840 0.060 0.000 0.755 108 L CB -0.546 41.554 42.059 0.068 0.000 0.904 108 L HN 0.343 nan 8.230 nan 0.000 0.435 109 A N 0.150 123.043 122.820 0.122 0.000 1.883 109 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 109 A C 2.415 180.058 177.584 0.097 0.000 1.186 109 A CA 2.062 54.201 52.037 0.171 0.000 0.624 109 A CB -0.481 18.748 19.000 0.382 0.000 0.822 109 A HN 0.331 nan 8.150 nan 0.000 0.444 110 K N -0.183 120.254 120.400 0.063 0.000 2.026 110 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 110 K C 1.937 178.550 176.600 0.022 0.000 1.048 110 K CA 1.792 58.096 56.287 0.029 0.000 0.929 110 K CB -0.237 32.270 32.500 0.011 0.000 0.713 110 K HN 0.634 nan 8.250 nan 0.000 0.439 111 E N -0.015 120.199 120.200 0.023 0.000 2.058 111 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 111 E C 1.973 178.572 176.600 -0.001 0.000 0.997 111 E CA 1.331 57.738 56.400 0.012 0.000 0.801 111 E CB -0.163 29.547 29.700 0.016 0.000 0.746 111 E HN 0.450 nan 8.360 nan 0.000 0.450 112 A N 1.228 124.047 122.820 -0.001 0.000 1.930 112 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 112 A C 2.348 179.913 177.584 -0.032 0.000 1.175 112 A CA 1.473 53.490 52.037 -0.034 0.000 0.627 112 A CB -0.498 18.480 19.000 -0.035 0.000 0.815 112 A HN 0.287 nan 8.150 nan 0.000 0.443 113 A N 0.052 122.869 122.820 -0.006 0.000 1.930 113 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 113 A C 1.873 179.457 177.584 -0.000 0.000 1.175 113 A CA 1.508 53.540 52.037 -0.008 0.000 0.627 113 A CB -0.468 18.538 19.000 0.010 0.000 0.815 113 A HN 0.635 nan 8.150 nan 0.000 0.443 114 E N 0.010 120.213 120.200 0.005 0.000 2.106 114 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 114 E C 1.964 178.572 176.600 0.013 0.000 0.984 114 E CA 1.249 57.657 56.400 0.013 0.000 0.806 114 E CB -0.145 29.560 29.700 0.009 0.000 0.750 114 E HN 0.597 nan 8.360 nan 0.000 0.458 115 K N 0.723 121.120 120.400 -0.004 0.000 2.057 115 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 115 K C 2.256 178.855 176.600 -0.001 0.000 1.050 115 K CA 1.063 57.344 56.287 -0.011 0.000 0.935 115 K CB -0.127 32.351 32.500 -0.037 0.000 0.715 115 K HN 0.034 nan 8.250 nan 0.000 0.439 116 A N 1.563 124.375 122.820 -0.014 0.000 1.902 116 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 116 A C 2.137 179.763 177.584 0.071 0.000 1.181 116 A CA 1.308 53.340 52.037 -0.009 0.000 0.623 116 A CB -0.628 18.334 19.000 -0.063 0.000 0.818 116 A HN 0.174 nan 8.150 nan 0.000 0.443 117 I N -0.738 119.887 120.570 0.091 0.000 2.226 117 I HA -0.286 3.883 4.170 -0.000 0.000 0.245 117 I C 2.770 179.005 176.117 0.197 0.000 1.100 117 I CA 1.822 63.252 61.300 0.217 0.000 1.374 117 I CB -0.267 37.830 38.000 0.162 0.000 1.057 117 I HN 0.442 nan 8.210 nan 0.000 0.413 118 Q N 1.267 121.124 119.800 0.096 0.000 2.084 118 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 118 Q C 2.025 178.060 176.000 0.058 0.000 0.978 118 Q CA 1.859 57.694 55.803 0.053 0.000 0.844 118 Q CB -0.220 28.533 28.738 0.025 0.000 0.898 118 Q HN 0.468 nan 8.270 nan 0.000 0.426 119 E N -1.172 119.074 120.200 0.076 0.000 2.051 119 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 119 E C 1.566 178.246 176.600 0.133 0.000 0.991 119 E CA 1.212 57.656 56.400 0.073 0.000 0.799 119 E CB -0.479 29.255 29.700 0.056 0.000 0.748 119 E HN 0.578 nan 8.360 nan 0.000 0.449 120 W N 1.086 122.363 121.300 -0.038 0.000 2.325 120 W HA -0.170 4.490 4.660 -0.000 0.000 0.299 120 W C 1.371 177.870 176.519 -0.033 0.000 1.215 120 W CA 2.655 59.979 57.345 -0.036 0.000 1.244 120 W CB -0.621 28.817 29.460 -0.037 0.000 1.140 120 W HN 0.340 nan 8.180 nan 0.000 0.523 121 G N 0.204 108.967 108.800 -0.061 0.000 2.153 121 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 121 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 121 G C 0.209 174.840 174.900 -0.449 0.000 0.994 121 G CA 0.496 45.466 45.100 -0.217 0.000 0.698 121 G HN 0.408 nan 8.290 nan 0.000 0.521 122 Q N -0.216 119.083 119.800 -0.835 0.000 2.359 122 Q HA 0.656 4.996 4.340 -0.000 0.000 0.275 122 Q C 0.264 175.896 176.000 -0.613 0.000 1.082 122 Q CA -0.306 54.907 55.803 -0.983 0.000 0.849 122 Q CB 1.549 29.157 28.738 -1.884 0.000 1.377 122 Q HN 0.356 nan 8.270 nan 0.000 0.452 123 S N 0.431 115.900 115.700 -0.384 0.000 2.562 123 S HA 0.003 4.473 4.470 -0.000 0.000 0.281 123 S C 1.054 175.626 174.600 -0.046 0.000 1.333 123 S CA -0.171 57.929 58.200 -0.167 0.000 1.052 123 S CB 0.378 63.505 63.200 -0.122 0.000 0.884 123 S HN 0.600 nan 8.310 nan 0.000 0.506 124 K N 2.443 122.859 120.400 0.027 0.000 2.442 124 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 124 K C 1.701 178.268 176.600 -0.054 0.000 1.042 124 K CA 1.402 57.742 56.287 0.090 0.000 0.958 124 K CB -0.419 32.102 32.500 0.036 0.000 0.766 124 K HN 0.607 nan 8.250 nan 0.000 0.474 125 S N 0.511 116.117 115.700 -0.157 0.000 2.474 125 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 125 S C 2.010 176.503 174.600 -0.179 0.000 0.997 125 S CA 0.597 58.559 58.200 -0.396 0.000 0.949 125 S CB -0.368 62.690 63.200 -0.236 0.000 0.766 125 S HN 0.504 nan 8.310 nan 0.000 0.517 126 G N 0.825 109.637 108.800 0.020 0.000 2.813 126 G HA2 0.290 4.250 3.960 -0.000 0.000 0.209 126 G HA3 0.290 4.250 3.960 -0.000 0.000 0.209 126 G C 0.439 175.463 174.900 0.205 0.000 1.150 126 G CA -0.398 44.792 45.100 0.150 0.000 0.785 126 G HN 0.547 nan 8.290 nan 0.000 0.535 127 I N 2.298 122.955 120.570 0.144 0.000 2.517 127 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 127 I C 1.815 177.952 176.117 0.032 0.000 1.106 127 I CA 0.126 61.454 61.300 0.047 0.000 1.402 127 I CB 1.505 39.499 38.000 -0.010 0.000 1.399 127 I HN 0.106 nan 8.210 nan 0.000 0.535 128 T N 1.771 116.371 114.554 0.077 0.000 3.015 128 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 128 T C 0.689 175.355 174.700 -0.056 0.000 1.057 128 T CA 0.321 62.463 62.100 0.070 0.000 1.066 128 T CB 0.113 69.101 68.868 0.200 0.000 0.959 128 T HN 0.511 nan 8.240 nan 0.000 0.488 129 H N -0.207 118.842 119.070 -0.034 0.000 2.928 129 H HA 0.704 5.259 4.556 -0.000 0.000 0.371 129 H C -1.802 173.498 175.328 -0.047 0.000 1.186 129 H CA -1.101 54.927 56.048 -0.033 0.000 1.134 129 H CB 2.530 32.270 29.762 -0.037 0.000 1.824 129 H HN 0.101 nan 8.280 nan 0.000 0.554 130 L N 2.419 123.698 121.223 0.093 0.000 2.476 130 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 130 L C -1.632 175.270 176.870 0.053 0.000 0.965 130 L CA -0.277 54.592 54.840 0.048 0.000 0.845 130 L CB 1.150 43.230 42.059 0.035 0.000 1.259 130 L HN 0.514 nan 8.230 nan 0.000 0.403 131 I N 5.561 126.144 120.570 0.021 0.000 2.354 131 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 131 I C -1.198 174.919 176.117 0.000 0.000 1.007 131 I CA -0.409 60.881 61.300 -0.016 0.000 1.167 131 I CB 1.324 39.279 38.000 -0.074 0.000 1.320 131 I HN 0.562 nan 8.210 nan 0.000 0.458 132 F N 7.695 127.562 119.950 -0.138 0.000 2.467 132 F HA 0.608 5.135 4.527 -0.000 0.000 0.336 132 F C -0.494 175.155 175.800 -0.251 0.000 1.123 132 F CA -0.664 57.262 58.000 -0.124 0.000 0.964 132 F CB 1.177 40.160 39.000 -0.029 0.000 1.136 132 F HN 0.495 nan 8.300 nan 0.000 0.447 133 C N 5.439 124.160 119.300 -0.965 0.000 2.498 133 C HA 0.882 5.342 4.460 -0.000 0.000 0.316 133 C C -0.948 173.630 174.990 -0.686 0.000 1.209 133 C CA -0.094 58.493 59.018 -0.719 0.000 1.518 133 C CB 0.614 28.063 27.740 -0.484 0.000 2.147 133 C HN 0.930 nan 8.230 nan 0.000 0.483 134 S N 2.720 118.280 115.700 -0.233 0.000 2.537 134 S HA 0.405 4.874 4.470 -0.000 0.000 0.271 134 S C 0.733 175.386 174.600 0.088 0.000 1.148 134 S CA -0.020 58.168 58.200 -0.019 0.000 0.868 134 S CB 1.763 65.104 63.200 0.235 0.000 1.115 134 S HN 0.860 nan 8.310 nan 0.000 0.461 135 T N 2.329 116.882 114.554 -0.001 0.000 2.699 135 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 135 T C 0.955 175.703 174.700 0.079 0.000 1.036 135 T CA 2.098 64.189 62.100 -0.014 0.000 1.147 135 T CB -0.440 68.376 68.868 -0.085 0.000 0.862 135 T HN 0.965 nan 8.240 nan 0.000 0.446 136 T N -2.075 112.536 114.554 0.095 0.000 2.816 136 T HA 0.592 4.942 4.350 -0.000 0.000 0.299 136 T C -1.055 173.628 174.700 -0.028 0.000 1.230 136 T CA -0.828 61.304 62.100 0.053 0.000 1.007 136 T CB 2.478 71.349 68.868 0.005 0.000 1.289 136 T HN -0.084 nan 8.240 nan 0.000 0.508 137 T N 1.545 115.958 114.554 -0.234 0.000 3.032 137 T HA 0.584 4.933 4.350 -0.000 0.000 0.312 137 T C -1.869 172.679 174.700 -0.254 0.000 1.078 137 T CA -1.395 60.486 62.100 -0.365 0.000 1.028 137 T CB 1.762 70.027 68.868 -1.006 0.000 1.091 137 T HN 0.583 nan 8.240 nan 0.000 0.457 138 P HA 0.154 nan 4.420 nan 0.000 0.219 138 P C -0.252 176.980 177.300 -0.114 0.000 1.150 138 P CA 0.911 63.944 63.100 -0.112 0.000 0.814 138 P CB 0.481 32.136 31.700 -0.076 0.000 0.787 139 D N -0.790 119.526 120.400 -0.141 0.000 2.904 139 D HA 0.507 5.147 4.640 -0.000 0.000 0.290 139 D C -0.569 175.649 176.300 -0.137 0.000 1.180 139 D CA -0.458 53.471 54.000 -0.119 0.000 1.065 139 D CB 0.725 41.466 40.800 -0.098 0.000 1.386 139 D HN -0.143 nan 8.370 nan 0.000 0.599 140 L N 0.936 122.089 121.223 -0.116 0.000 2.406 140 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 140 L C -2.328 174.447 176.870 -0.159 0.000 0.980 140 L CA -1.176 53.594 54.840 -0.116 0.000 0.831 140 L CB 1.356 43.364 42.059 -0.086 0.000 1.253 140 L HN 0.107 nan 8.230 nan 0.000 0.406 141 P HA 0.324 nan 4.420 nan 0.000 0.270 141 P C 0.228 177.470 177.300 -0.098 0.000 1.223 141 P CA -0.399 62.587 63.100 -0.190 0.000 0.785 141 P CB 0.524 31.966 31.700 -0.430 0.000 0.923 142 G N -0.217 108.572 108.800 -0.017 0.000 2.651 142 G HA2 0.331 4.291 3.960 -0.000 0.000 0.260 142 G HA3 0.331 4.291 3.960 -0.000 0.000 0.260 142 G C 0.971 175.862 174.900 -0.013 0.000 1.216 142 G CA -0.083 44.971 45.100 -0.077 0.000 0.913 142 G HN 0.546 nan 8.290 nan 0.000 0.535 143 A N -0.228 122.539 122.820 -0.089 0.000 2.125 143 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 143 A C 2.012 179.284 177.584 -0.520 0.000 1.156 143 A CA 2.023 53.909 52.037 -0.252 0.000 0.671 143 A CB -0.458 18.389 19.000 -0.254 0.000 0.794 143 A HN 0.756 nan 8.150 nan 0.000 0.459 144 D N -0.772 119.469 120.400 -0.264 0.000 2.149 144 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 144 D C 1.750 177.989 176.300 -0.102 0.000 0.990 144 D CA 1.359 55.222 54.000 -0.229 0.000 0.839 144 D CB -0.617 40.266 40.800 0.138 0.000 0.948 144 D HN 0.495 nan 8.370 nan 0.000 0.460 145 F N 1.942 121.821 119.950 -0.119 0.000 2.084 145 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 145 F C 2.497 178.230 175.800 -0.111 0.000 1.111 145 F CA 1.682 59.632 58.000 -0.083 0.000 1.224 145 F CB -0.138 38.830 39.000 -0.053 0.000 0.991 145 F HN -0.167 nan 8.300 nan 0.000 0.471 146 E N 0.284 120.516 120.200 0.054 0.000 2.118 146 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 146 E C 2.048 178.544 176.600 -0.175 0.000 0.992 146 E CA 1.771 58.143 56.400 -0.046 0.000 0.804 146 E CB -0.625 29.067 29.700 -0.014 0.000 0.741 146 E HN 0.300 nan 8.360 nan 0.000 0.458 147 V N 0.725 120.492 119.914 -0.247 0.000 2.358 147 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 147 V C 2.383 178.379 176.094 -0.163 0.000 1.047 147 V CA 1.771 63.946 62.300 -0.207 0.000 1.035 147 V CB -0.993 30.661 31.823 -0.282 0.000 0.658 147 V HN 0.460 nan 8.190 nan 0.000 0.452 148 A N -0.147 122.551 122.820 -0.204 0.000 1.902 148 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 148 A C 2.356 179.812 177.584 -0.214 0.000 1.181 148 A CA 2.279 54.203 52.037 -0.189 0.000 0.623 148 A CB -0.501 18.366 19.000 -0.222 0.000 0.818 148 A HN 0.532 nan 8.150 nan 0.000 0.443 149 K N -0.275 119.935 120.400 -0.317 0.000 2.026 149 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 149 K C 1.905 178.422 176.600 -0.140 0.000 1.048 149 K CA 1.429 57.555 56.287 -0.268 0.000 0.929 149 K CB -0.329 31.974 32.500 -0.328 0.000 0.713 149 K HN 0.474 nan 8.250 nan 0.000 0.439 150 L N 0.932 122.085 121.223 -0.116 0.000 2.083 150 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 150 L C 2.198 179.038 176.870 -0.050 0.000 1.083 150 L CA 0.955 55.755 54.840 -0.066 0.000 0.752 150 L CB -0.228 41.798 42.059 -0.055 0.000 0.899 150 L HN 0.251 nan 8.230 nan 0.000 0.433 151 L N -0.546 120.642 121.223 -0.058 0.000 2.554 151 L HA 0.100 4.440 4.340 -0.000 0.000 0.226 151 L C 1.387 178.237 176.870 -0.034 0.000 1.137 151 L CA 0.466 55.284 54.840 -0.037 0.000 0.863 151 L CB -0.466 41.573 42.059 -0.033 0.000 0.985 151 L HN 0.471 nan 8.230 nan 0.000 0.451 152 G N 0.933 109.705 108.800 -0.047 0.000 2.221 152 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 152 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 152 G C 0.227 175.120 174.900 -0.012 0.000 1.041 152 G CA -0.118 44.966 45.100 -0.028 0.000 0.807 152 G HN 0.235 nan 8.290 nan 0.000 0.502 153 L N -0.149 121.052 121.223 -0.036 0.000 2.452 153 L HA 0.277 4.617 4.340 -0.000 0.000 0.267 153 L C 1.431 178.334 176.870 0.055 0.000 1.188 153 L CA -0.783 54.041 54.840 -0.025 0.000 0.821 153 L CB 0.331 42.362 42.059 -0.048 0.000 1.102 153 L HN 0.272 nan 8.230 nan 0.000 0.470 154 H N 1.977 121.027 119.070 -0.034 0.000 2.948 154 H HA -0.042 4.513 4.556 -0.000 0.000 0.351 154 H C -1.451 173.847 175.328 -0.049 0.000 1.079 154 H CA -1.214 54.815 56.048 -0.033 0.000 1.407 154 H CB 0.699 30.451 29.762 -0.017 0.000 1.373 154 H HN 0.412 nan 8.280 nan 0.000 0.605 155 P HA -0.157 nan 4.420 nan 0.000 0.220 155 P C 1.202 178.510 177.300 0.013 0.000 1.148 155 P CA 1.365 64.467 63.100 0.003 0.000 0.803 155 P CB 0.222 31.915 31.700 -0.011 0.000 0.782 156 S N -1.919 113.796 115.700 0.024 0.000 2.603 156 S HA 0.034 4.503 4.470 -0.000 0.000 0.220 156 S C 0.760 175.354 174.600 -0.011 0.000 0.967 156 S CA -0.214 57.992 58.200 0.009 0.000 0.920 156 S CB -1.213 61.992 63.200 0.009 0.000 0.773 156 S HN -0.151 nan 8.310 nan 0.000 0.529 157 V N 2.848 122.762 119.914 -0.001 0.000 2.599 157 V HA 0.048 4.167 4.120 -0.000 0.000 0.300 157 V C 0.471 176.516 176.094 -0.083 0.000 1.034 157 V CA 0.169 62.440 62.300 -0.048 0.000 1.115 157 V CB 0.096 31.902 31.823 -0.028 0.000 0.934 157 V HN 0.436 nan 8.190 nan 0.000 0.485 158 K N 6.294 126.581 120.400 -0.189 0.000 2.310 158 K HA 0.392 4.712 4.320 -0.000 0.000 0.290 158 K C -0.074 176.497 176.600 -0.049 0.000 1.077 158 K CA -0.181 56.008 56.287 -0.164 0.000 0.922 158 K CB 0.666 32.949 32.500 -0.361 0.000 1.057 158 K HN 0.565 nan 8.250 nan 0.000 0.479 159 R N 1.428 121.933 120.500 0.008 0.000 2.598 159 R HA 0.567 4.907 4.340 -0.000 0.000 0.279 159 R C -0.720 175.614 176.300 0.057 0.000 0.984 159 R CA -0.904 55.223 56.100 0.046 0.000 0.999 159 R CB 1.512 31.852 30.300 0.066 0.000 1.114 159 R HN 0.209 nan 8.270 nan 0.000 0.493 160 V N 0.895 120.839 119.914 0.051 0.000 2.655 160 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 160 V C -0.175 175.898 176.094 -0.035 0.000 1.082 160 V CA -0.979 61.332 62.300 0.017 0.000 0.899 160 V CB 2.094 33.915 31.823 -0.003 0.000 1.014 160 V HN 0.973 nan 8.190 nan 0.000 0.429 161 G N 2.605 111.357 108.800 -0.080 0.000 2.356 161 G HA2 0.598 4.558 3.960 -0.000 0.000 0.322 161 G HA3 0.598 4.558 3.960 -0.000 0.000 0.322 161 G C -0.912 173.511 174.900 -0.794 0.000 1.125 161 G CA -0.512 44.340 45.100 -0.414 0.000 0.885 161 G HN 0.586 nan 8.290 nan 0.000 0.467 162 V N 3.017 122.289 119.914 -1.069 0.000 2.284 162 V HA 0.422 4.542 4.120 -0.000 0.000 0.274 162 V C -0.796 174.776 176.094 -0.870 0.000 1.023 162 V CA -0.471 61.299 62.300 -0.883 0.000 0.808 162 V CB -0.445 30.932 31.823 -0.744 0.000 1.035 162 V HN 0.562 nan 8.190 nan 0.000 0.445 163 F N 1.594 121.553 119.950 0.015 0.000 2.522 163 F HA 0.494 5.020 4.527 -0.000 0.000 0.324 163 F C 0.977 176.904 175.800 0.212 0.000 1.077 163 F CA -0.884 57.168 58.000 0.086 0.000 0.944 163 F CB 1.706 40.756 39.000 0.084 0.000 1.175 163 F HN 0.375 nan 8.300 nan 0.000 0.468 164 Q N 0.163 120.133 119.800 0.283 0.000 2.481 164 Q HA -0.271 4.069 4.340 -0.000 0.000 0.272 164 Q C 0.124 176.156 176.000 0.054 0.000 1.157 164 Q CA 0.617 56.501 55.803 0.134 0.000 0.935 164 Q CB -1.359 27.446 28.738 0.112 0.000 1.338 164 Q HN 0.757 nan 8.270 nan 0.000 0.494 165 H N -1.412 117.549 119.070 -0.183 0.000 2.388 165 H HA 0.332 4.888 4.556 -0.000 0.000 0.304 165 H C 1.458 176.357 175.328 -0.715 0.000 1.049 165 H CA 1.669 57.481 56.048 -0.394 0.000 1.371 165 H CB 0.458 29.929 29.762 -0.486 0.000 1.436 165 H HN 0.547 nan 8.280 nan 0.000 0.544 166 G N -0.965 107.564 108.800 -0.452 0.000 2.428 166 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.202 166 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.202 166 G C 0.960 175.551 174.900 -0.516 0.000 1.247 166 G CA -0.297 44.539 45.100 -0.440 0.000 1.020 166 G HN 0.340 nan 8.290 nan 0.000 0.529 167 C N 0.756 119.825 119.300 -0.385 0.000 2.430 167 C HA 0.127 4.587 4.460 -0.000 0.000 0.288 167 C C 2.447 177.139 174.990 -0.498 0.000 1.448 167 C CA 1.829 60.581 59.018 -0.442 0.000 1.784 167 C CB -2.201 25.321 27.740 -0.364 0.000 1.776 167 C HN 0.604 nan 8.230 nan 0.000 0.547 168 F N 0.714 120.520 119.950 -0.241 0.000 2.743 168 F HA 0.430 4.956 4.527 -0.000 0.000 0.297 168 F C 1.960 177.664 175.800 -0.160 0.000 1.131 168 F CA 0.316 58.199 58.000 -0.194 0.000 1.426 168 F CB -1.104 37.859 39.000 -0.061 0.000 1.116 168 F HN -0.008 nan 8.300 nan 0.000 0.583 169 A N 1.437 124.032 122.820 -0.376 0.000 2.131 169 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 169 A C 2.420 179.905 177.584 -0.165 0.000 1.158 169 A CA 1.309 53.196 52.037 -0.249 0.000 0.665 169 A CB -1.677 17.083 19.000 -0.400 0.000 0.795 169 A HN 0.531 nan 8.150 nan 0.000 0.460 170 G N -0.548 108.126 108.800 -0.210 0.000 2.432 170 G HA2 0.047 4.006 3.960 -0.000 0.000 0.219 170 G HA3 0.047 4.006 3.960 -0.000 0.000 0.219 170 G C 1.380 176.218 174.900 -0.103 0.000 1.135 170 G CA 1.162 46.095 45.100 -0.278 0.000 0.767 170 G HN 0.637 nan 8.290 nan 0.000 0.550 171 G N 0.044 108.804 108.800 -0.067 0.000 2.411 171 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.213 171 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.213 171 G C 1.804 176.696 174.900 -0.013 0.000 1.166 171 G CA 1.459 46.536 45.100 -0.039 0.000 0.802 171 G HN 0.329 nan 8.290 nan 0.000 0.533 172 T N 1.675 116.252 114.554 0.038 0.000 2.665 172 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 172 T C 2.688 177.361 174.700 -0.045 0.000 1.035 172 T CA 2.135 64.255 62.100 0.033 0.000 1.151 172 T CB -0.579 68.348 68.868 0.098 0.000 0.862 172 T HN 0.329 nan 8.240 nan 0.000 0.438 173 V N 0.168 120.042 119.914 -0.065 0.000 2.626 173 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 173 V C 2.251 178.302 176.094 -0.072 0.000 1.067 173 V CA 1.361 63.610 62.300 -0.084 0.000 1.081 173 V CB -1.151 30.623 31.823 -0.082 0.000 0.686 173 V HN 0.429 nan 8.190 nan 0.000 0.468 174 L N -0.050 121.146 121.223 -0.045 0.000 2.109 174 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 174 L C 2.950 179.771 176.870 -0.082 0.000 1.086 174 L CA 1.927 56.728 54.840 -0.065 0.000 0.760 174 L CB -0.558 41.473 42.059 -0.047 0.000 0.910 174 L HN 0.310 nan 8.230 nan 0.000 0.437 175 R N 0.484 120.932 120.500 -0.086 0.000 2.081 175 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 175 R C 2.275 178.520 176.300 -0.092 0.000 1.131 175 R CA 1.506 57.543 56.100 -0.106 0.000 0.960 175 R CB -0.124 30.107 30.300 -0.114 0.000 0.856 175 R HN 0.241 nan 8.270 nan 0.000 0.436 176 M N -0.099 119.452 119.600 -0.082 0.000 2.156 176 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 176 M C 2.473 178.721 176.300 -0.086 0.000 1.067 176 M CA 1.671 56.925 55.300 -0.078 0.000 1.131 176 M CB -0.157 32.395 32.600 -0.079 0.000 1.368 176 M HN 0.325 nan 8.290 nan 0.000 0.416 177 A N 0.532 123.295 122.820 -0.095 0.000 1.972 177 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 177 A C 2.149 179.673 177.584 -0.101 0.000 1.169 177 A CA 1.894 53.865 52.037 -0.110 0.000 0.635 177 A CB -0.690 18.238 19.000 -0.119 0.000 0.810 177 A HN 0.479 nan 8.150 nan 0.000 0.446 178 K N -0.343 120.011 120.400 -0.076 0.000 2.032 178 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 178 K C 1.225 177.797 176.600 -0.047 0.000 1.048 178 K CA 1.851 58.111 56.287 -0.045 0.000 0.927 178 K CB -0.238 32.243 32.500 -0.031 0.000 0.712 178 K HN 0.375 nan 8.250 nan 0.000 0.441 179 D N 0.615 120.978 120.400 -0.061 0.000 2.144 179 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 179 D C 2.003 178.255 176.300 -0.080 0.000 0.978 179 D CA 0.766 54.732 54.000 -0.057 0.000 0.833 179 D CB -0.075 40.694 40.800 -0.053 0.000 0.961 179 D HN 0.126 nan 8.370 nan 0.000 0.470 180 L N 1.091 122.243 121.223 -0.119 0.000 2.017 180 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 180 L C 2.426 179.147 176.870 -0.248 0.000 1.073 180 L CA 1.396 56.109 54.840 -0.211 0.000 0.745 180 L CB -0.861 41.019 42.059 -0.297 0.000 0.894 180 L HN -0.056 nan 8.230 nan 0.000 0.432 181 A N -0.995 121.711 122.820 -0.191 0.000 1.898 181 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 181 A C 2.220 179.751 177.584 -0.087 0.000 1.181 181 A CA 1.626 53.575 52.037 -0.146 0.000 0.620 181 A CB -0.457 18.480 19.000 -0.105 0.000 0.819 181 A HN 0.496 nan 8.150 nan 0.000 0.442 182 E N -0.834 119.329 120.200 -0.061 0.000 2.216 182 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 182 E C 1.252 177.824 176.600 -0.046 0.000 0.988 182 E CA 0.901 57.275 56.400 -0.043 0.000 0.834 182 E CB -0.096 29.590 29.700 -0.023 0.000 0.772 182 E HN 0.589 nan 8.360 nan 0.000 0.479 183 N N 0.570 119.241 118.700 -0.049 0.000 2.322 183 N HA 0.006 4.746 4.740 -0.000 0.000 0.194 183 N C -0.930 174.566 175.510 -0.023 0.000 1.126 183 N CA 0.132 53.164 53.050 -0.030 0.000 0.845 183 N CB 0.437 38.913 38.487 -0.018 0.000 0.976 183 N HN -0.035 nan 8.380 nan 0.000 0.475 184 N N 0.708 119.385 118.700 -0.039 0.000 2.549 184 N HA 0.094 4.834 4.740 -0.000 0.000 0.281 184 N C -1.233 174.267 175.510 -0.017 0.000 1.084 184 N CA -0.455 52.586 53.050 -0.015 0.000 0.862 184 N CB 1.817 40.306 38.487 0.003 0.000 1.333 184 N HN 0.149 nan 8.380 nan 0.000 0.523 185 R N 0.632 121.120 120.500 -0.019 0.000 2.502 185 R HA 0.142 4.482 4.340 -0.000 0.000 0.292 185 R C 1.155 177.457 176.300 0.004 0.000 0.998 185 R CA 1.602 57.691 56.100 -0.019 0.000 1.056 185 R CB 0.004 30.282 30.300 -0.037 0.000 0.939 185 R HN 0.834 nan 8.270 nan 0.000 0.411 186 G N 2.190 110.997 108.800 0.012 0.000 2.205 186 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 186 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 186 G C 0.202 175.135 174.900 0.055 0.000 0.980 186 G CA 0.166 45.288 45.100 0.037 0.000 0.632 186 G HN 0.958 nan 8.290 nan 0.000 0.533 187 A N 0.266 123.108 122.820 0.037 0.000 2.540 187 A HA 0.578 4.898 4.320 -0.000 0.000 0.239 187 A C 0.702 178.288 177.584 0.003 0.000 1.061 187 A CA 0.548 52.609 52.037 0.041 0.000 0.758 187 A CB 0.235 19.190 19.000 -0.075 0.000 0.991 187 A HN 0.397 nan 8.150 nan 0.000 0.502 188 R N 2.184 122.697 120.500 0.022 0.000 2.468 188 R HA 0.377 4.717 4.340 -0.000 0.000 0.302 188 R C -1.512 174.714 176.300 -0.123 0.000 1.041 188 R CA -0.479 55.568 56.100 -0.089 0.000 0.899 188 R CB 1.347 31.616 30.300 -0.052 0.000 1.167 188 R HN 0.467 nan 8.270 nan 0.000 0.483 189 V N 4.497 124.306 119.914 -0.176 0.000 2.383 189 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 189 V C 0.203 176.181 176.094 -0.193 0.000 1.036 189 V CA -0.922 61.297 62.300 -0.136 0.000 0.889 189 V CB 1.451 33.185 31.823 -0.149 0.000 0.985 189 V HN 0.444 nan 8.190 nan 0.000 0.459 190 L N 7.506 128.644 121.223 -0.143 0.000 2.281 190 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 190 L C -0.267 176.541 176.870 -0.104 0.000 1.074 190 L CA 0.409 55.159 54.840 -0.151 0.000 0.817 190 L CB 1.201 43.199 42.059 -0.101 0.000 1.168 190 L HN 0.452 nan 8.230 nan 0.000 0.434 191 V N 7.167 126.997 119.914 -0.140 0.000 2.417 191 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 191 V C 0.061 176.076 176.094 -0.130 0.000 1.024 191 V CA -0.425 61.792 62.300 -0.139 0.000 0.861 191 V CB 1.426 33.131 31.823 -0.198 0.000 0.985 191 V HN 0.641 nan 8.190 nan 0.000 0.436 192 I N 3.696 124.204 120.570 -0.103 0.000 2.569 192 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 192 I C -0.925 175.027 176.117 -0.275 0.000 1.088 192 I CA -0.253 60.984 61.300 -0.105 0.000 1.047 192 I CB 2.289 40.325 38.000 0.059 0.000 1.237 192 I HN 0.513 nan 8.210 nan 0.000 0.421 193 C N 3.616 122.807 119.300 -0.181 0.000 2.340 193 C HA 0.630 5.090 4.460 -0.000 0.000 0.323 193 C C 0.176 175.066 174.990 -0.168 0.000 1.260 193 C CA -0.520 58.355 59.018 -0.238 0.000 1.464 193 C CB 1.004 28.703 27.740 -0.069 0.000 2.156 193 C HN 0.751 nan 8.230 nan 0.000 0.476 194 S N 3.241 118.790 115.700 -0.251 0.000 2.647 194 S HA 0.610 5.080 4.470 -0.000 0.000 0.300 194 S C -1.075 173.500 174.600 -0.041 0.000 1.129 194 S CA -0.325 57.840 58.200 -0.059 0.000 1.029 194 S CB 0.451 63.702 63.200 0.086 0.000 1.007 194 S HN 0.766 nan 8.310 nan 0.000 0.484 195 E N 2.054 122.244 120.200 -0.016 0.000 2.317 195 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 195 E C -0.938 175.667 176.600 0.009 0.000 0.885 195 E CA -0.704 55.680 56.400 -0.026 0.000 0.760 195 E CB 2.094 31.753 29.700 -0.069 0.000 1.227 195 E HN 0.518 nan 8.360 nan 0.000 0.434 196 T N -0.609 113.952 114.554 0.012 0.000 2.982 196 T HA 0.203 4.553 4.350 -0.000 0.000 0.321 196 T C 0.453 175.202 174.700 0.081 0.000 1.229 196 T CA -0.398 61.737 62.100 0.057 0.000 1.044 196 T CB 1.094 69.979 68.868 0.028 0.000 1.184 196 T HN 0.463 nan 8.240 nan 0.000 0.477 197 T N 1.476 116.120 114.554 0.151 0.000 3.227 197 T HA 0.204 4.554 4.350 -0.000 0.000 0.257 197 T C 2.080 176.934 174.700 0.258 0.000 1.162 197 T CA 0.652 62.879 62.100 0.211 0.000 1.051 197 T CB -0.321 68.731 68.868 0.307 0.000 0.953 197 T HN 0.701 nan 8.240 nan 0.000 0.535 198 A N 0.864 123.815 122.820 0.218 0.000 2.024 198 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 198 A C 2.409 180.103 177.584 0.185 0.000 1.164 198 A CA 1.368 53.543 52.037 0.230 0.000 0.643 198 A CB -0.809 18.311 19.000 0.199 0.000 0.806 198 A HN 0.497 nan 8.150 nan 0.000 0.451 199 V N -0.175 119.824 119.914 0.142 0.000 3.354 199 V HA -0.033 4.087 4.120 -0.000 0.000 0.258 199 V C 2.192 178.379 176.094 0.156 0.000 1.159 199 V CA 2.321 64.690 62.300 0.115 0.000 1.125 199 V CB -0.083 31.775 31.823 0.059 0.000 0.774 199 V HN 0.795 nan 8.190 nan 0.000 0.464 200 T N -3.410 111.271 114.554 0.211 0.000 2.971 200 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 200 T C 0.504 175.448 174.700 0.407 0.000 1.022 200 T CA -0.203 62.075 62.100 0.296 0.000 0.980 200 T CB -0.284 68.710 68.868 0.211 0.000 1.044 200 T HN 0.254 nan 8.240 nan 0.000 0.501 201 F N 4.829 124.931 119.950 0.254 0.000 2.572 201 F HA 0.459 4.986 4.527 -0.000 0.000 0.370 201 F C 0.525 176.463 175.800 0.230 0.000 1.103 201 F CA -0.734 57.432 58.000 0.277 0.000 1.286 201 F CB 0.433 39.590 39.000 0.261 0.000 1.105 201 F HN 0.412 nan 8.300 nan 0.000 0.583 202 R N 3.795 124.155 120.500 -0.233 0.000 2.741 202 R HA 0.569 4.909 4.340 -0.000 0.000 0.276 202 R C -0.661 175.507 176.300 -0.221 0.000 1.028 202 R CA -0.817 55.242 56.100 -0.069 0.000 0.865 202 R CB 0.195 30.508 30.300 0.023 0.000 1.268 202 R HN 0.867 nan 8.270 nan 0.000 0.475 203 G N 1.111 109.852 108.800 -0.099 0.000 2.664 203 G HA2 0.340 4.300 3.960 -0.000 0.000 0.242 203 G HA3 0.340 4.300 3.960 -0.000 0.000 0.242 203 G C -2.101 172.706 174.900 -0.154 0.000 1.225 203 G CA -0.936 44.020 45.100 -0.239 0.000 0.849 203 G HN 0.544 nan 8.290 nan 0.000 0.581 204 P HA 0.281 nan 4.420 nan 0.000 0.277 204 P C -0.683 176.372 177.300 -0.408 0.000 1.240 204 P CA -0.260 62.627 63.100 -0.356 0.000 0.798 204 P CB 1.804 33.143 31.700 -0.602 0.000 0.979 205 S N 0.078 115.502 115.700 -0.460 0.000 2.677 205 S HA 0.162 4.631 4.470 -0.000 0.000 0.283 205 S C 0.907 175.350 174.600 -0.262 0.000 1.159 205 S CA -0.616 57.235 58.200 -0.582 0.000 1.001 205 S CB 0.721 63.031 63.200 -1.483 0.000 1.032 205 S HN 0.492 nan 8.310 nan 0.000 0.487 206 E N 2.381 122.488 120.200 -0.154 0.000 2.338 206 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 206 E C 0.991 177.535 176.600 -0.092 0.000 1.007 206 E CA 1.464 57.820 56.400 -0.074 0.000 0.849 206 E CB -0.507 29.169 29.700 -0.041 0.000 0.774 206 E HN 0.671 nan 8.360 nan 0.000 0.506 207 T N -2.214 112.267 114.554 -0.122 0.000 3.122 207 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 207 T C -0.152 174.245 174.700 -0.505 0.000 1.067 207 T CA -0.217 61.748 62.100 -0.224 0.000 0.966 207 T CB -0.161 68.594 68.868 -0.188 0.000 1.002 207 T HN 0.215 nan 8.240 nan 0.000 0.542 208 H N 0.220 119.193 119.070 -0.161 0.000 2.695 208 H HA 0.426 4.982 4.556 -0.000 0.000 0.222 208 H C 0.794 176.071 175.328 -0.085 0.000 1.412 208 H CA -0.568 55.419 56.048 -0.102 0.000 1.347 208 H CB 0.012 29.736 29.762 -0.063 0.000 1.858 208 H HN 0.065 nan 8.280 nan 0.000 0.519 209 L N 0.278 121.509 121.223 0.013 0.000 2.265 209 L HA -0.150 4.189 4.340 -0.000 0.000 0.215 209 L C 1.781 178.698 176.870 0.078 0.000 1.117 209 L CA 1.229 56.097 54.840 0.047 0.000 0.782 209 L CB -0.105 41.976 42.059 0.037 0.000 0.914 209 L HN 0.555 nan 8.230 nan 0.000 0.441 210 D N -1.188 119.254 120.400 0.070 0.000 2.144 210 D HA -0.202 4.437 4.640 -0.000 0.000 0.200 210 D C 2.166 178.536 176.300 0.116 0.000 0.978 210 D CA 1.367 55.429 54.000 0.104 0.000 0.833 210 D CB -0.364 40.495 40.800 0.099 0.000 0.961 210 D HN 0.114 nan 8.370 nan 0.000 0.470 211 S N -0.609 115.070 115.700 -0.036 0.000 2.399 211 S HA -0.093 4.376 4.470 -0.000 0.000 0.231 211 S C 1.831 176.512 174.600 0.135 0.000 1.022 211 S CA 0.424 58.465 58.200 -0.266 0.000 0.983 211 S CB -0.463 62.603 63.200 -0.224 0.000 0.803 211 S HN 0.213 nan 8.310 nan 0.000 0.480 212 L N 1.632 122.930 121.223 0.125 0.000 2.042 212 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 212 L C 2.328 179.356 176.870 0.264 0.000 1.076 212 L CA 1.635 56.581 54.840 0.176 0.000 0.749 212 L CB -0.817 41.358 42.059 0.193 0.000 0.893 212 L HN 0.210 nan 8.230 nan 0.000 0.432 213 V N -0.202 119.836 119.914 0.207 0.000 2.343 213 V HA -0.236 3.883 4.120 -0.000 0.000 0.247 213 V C 2.569 178.649 176.094 -0.022 0.000 1.051 213 V CA 1.805 64.174 62.300 0.115 0.000 1.036 213 V CB -1.495 30.381 31.823 0.088 0.000 0.654 213 V HN 0.640 nan 8.190 nan 0.000 0.451 214 G N -1.013 107.839 108.800 0.087 0.000 2.422 214 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 214 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 214 G C 1.427 176.111 174.900 -0.360 0.000 1.146 214 G CA 0.416 45.200 45.100 -0.526 0.000 0.769 214 G HN 0.470 nan 8.290 nan 0.000 0.547 215 Q N 0.299 120.157 119.800 0.098 0.000 2.291 215 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 215 Q C 2.562 178.636 176.000 0.123 0.000 0.970 215 Q CA 1.141 56.976 55.803 0.053 0.000 0.876 215 Q CB -0.250 28.363 28.738 -0.208 0.000 0.935 215 Q HN 0.517 nan 8.270 nan 0.000 0.455 216 A N -0.608 122.286 122.820 0.122 0.000 2.169 216 A HA 0.160 4.480 4.320 -0.000 0.000 0.210 216 A C 1.866 179.341 177.584 -0.181 0.000 1.168 216 A CA 0.158 52.188 52.037 -0.012 0.000 0.813 216 A CB 0.135 19.031 19.000 -0.172 0.000 0.861 216 A HN 0.255 nan 8.150 nan 0.000 0.481 217 L N -1.742 119.303 121.223 -0.297 0.000 2.467 217 L HA 0.286 4.625 4.340 -0.000 0.000 0.213 217 L C -0.179 176.584 176.870 -0.178 0.000 1.053 217 L CA -0.228 54.430 54.840 -0.304 0.000 0.847 217 L CB -0.237 41.589 42.059 -0.387 0.000 1.075 217 L HN 0.185 nan 8.230 nan 0.000 0.479 218 F N 1.333 121.251 119.950 -0.054 0.000 2.495 218 F HA 0.480 5.007 4.527 -0.000 0.000 0.365 218 F C 0.988 176.769 175.800 -0.032 0.000 1.090 218 F CA -0.888 57.078 58.000 -0.057 0.000 1.235 218 F CB 0.048 38.995 39.000 -0.089 0.000 1.119 218 F HN -0.172 nan 8.300 nan 0.000 0.562 219 G N 1.455 110.362 108.800 0.178 0.000 2.816 219 G HA2 0.559 4.519 3.960 -0.000 0.000 0.288 219 G HA3 0.559 4.519 3.960 -0.000 0.000 0.288 219 G C -1.674 173.290 174.900 0.107 0.000 1.334 219 G CA -0.830 44.337 45.100 0.111 0.000 0.978 219 G HN 0.385 nan 8.290 nan 0.000 0.493 220 D N -1.078 119.402 120.400 0.134 0.000 2.217 220 D HA 0.725 5.365 4.640 -0.000 0.000 0.248 220 D C 0.435 176.798 176.300 0.106 0.000 1.008 220 D CA 0.400 54.473 54.000 0.122 0.000 0.914 220 D CB 1.794 42.697 40.800 0.171 0.000 1.182 220 D HN 0.837 nan 8.370 nan 0.000 0.451 221 G N -1.096 107.747 108.800 0.070 0.000 2.340 221 G HA2 0.610 4.570 3.960 -0.000 0.000 0.298 221 G HA3 0.610 4.570 3.960 -0.000 0.000 0.298 221 G C -1.955 173.024 174.900 0.131 0.000 1.498 221 G CA -0.308 44.850 45.100 0.097 0.000 0.847 221 G HN 0.592 nan 8.290 nan 0.000 0.594 222 A N -0.212 122.749 122.820 0.235 0.000 2.486 222 A HA 0.986 5.306 4.320 -0.000 0.000 0.300 222 A C -0.019 177.668 177.584 0.171 0.000 1.048 222 A CA 0.210 52.348 52.037 0.169 0.000 0.696 222 A CB 1.748 20.804 19.000 0.093 0.000 1.278 222 A HN 2.276 nan 8.150 nan 0.000 0.405 223 S N 0.278 116.052 115.700 0.122 0.000 2.566 223 S HA 0.929 5.399 4.470 -0.000 0.000 0.298 223 S C -0.426 174.151 174.600 -0.038 0.000 1.083 223 S CA -0.131 58.072 58.200 0.005 0.000 0.978 223 S CB 1.911 65.221 63.200 0.184 0.000 1.073 223 S HN 2.268 nan 8.310 nan 0.000 0.491 224 A N 1.879 124.630 122.820 -0.115 0.000 2.455 224 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 224 A C -1.167 176.309 177.584 -0.179 0.000 1.040 224 A CA -0.824 51.138 52.037 -0.125 0.000 0.697 224 A CB 0.960 19.912 19.000 -0.080 0.000 1.265 224 A HN 0.875 nan 8.150 nan 0.000 0.407 225 L N 2.103 123.196 121.223 -0.216 0.000 2.350 225 L HA 0.653 4.993 4.340 -0.000 0.000 0.260 225 L C -0.994 175.725 176.870 -0.251 0.000 1.015 225 L CA -0.928 53.771 54.840 -0.237 0.000 0.821 225 L CB 1.997 43.874 42.059 -0.302 0.000 1.370 225 L HN 0.462 nan 8.230 nan 0.000 0.416 226 I N 2.373 122.768 120.570 -0.291 0.000 2.382 226 I HA 0.428 4.597 4.170 -0.000 0.000 0.286 226 I C -0.458 175.453 176.117 -0.343 0.000 1.002 226 I CA -0.462 60.569 61.300 -0.449 0.000 1.135 226 I CB 1.872 39.403 38.000 -0.782 0.000 1.288 226 I HN 0.174 nan 8.210 nan 0.000 0.448 227 V N 5.352 125.091 119.914 -0.292 0.000 2.495 227 V HA 0.947 5.067 4.120 -0.000 0.000 0.298 227 V C 0.299 176.289 176.094 -0.174 0.000 1.031 227 V CA -0.390 61.794 62.300 -0.194 0.000 0.871 227 V CB 1.898 33.626 31.823 -0.157 0.000 0.988 227 V HN 0.944 nan 8.190 nan 0.000 0.432 228 G N 2.557 111.293 108.800 -0.107 0.000 2.667 228 G HA2 0.726 4.686 3.960 -0.000 0.000 0.294 228 G HA3 0.726 4.686 3.960 -0.000 0.000 0.294 228 G C -1.092 173.801 174.900 -0.012 0.000 1.467 228 G CA -0.007 45.054 45.100 -0.065 0.000 0.852 228 G HN 1.015 nan 8.290 nan 0.000 0.521 229 A N 0.466 123.284 122.820 -0.003 0.000 2.269 229 A HA 0.746 5.065 4.320 -0.000 0.000 0.319 229 A C 0.135 177.734 177.584 0.024 0.000 1.110 229 A CA 0.095 52.144 52.037 0.019 0.000 0.847 229 A CB 0.344 19.346 19.000 0.004 0.000 1.161 229 A HN 1.224 nan 8.150 nan 0.000 0.497 230 D N -0.388 120.029 120.400 0.028 0.000 2.746 230 D HA -0.100 4.540 4.640 -0.000 0.000 0.241 230 D C -2.182 174.143 176.300 0.041 0.000 1.140 230 D CA 1.086 55.102 54.000 0.026 0.000 0.707 230 D CB -1.835 38.973 40.800 0.013 0.000 1.034 230 D HN 0.494 nan 8.370 nan 0.000 0.423 231 P HA 0.092 nan 4.420 nan 0.000 0.269 231 P C 0.741 178.071 177.300 0.050 0.000 1.209 231 P CA -0.288 62.852 63.100 0.067 0.000 0.776 231 P CB 0.804 32.544 31.700 0.066 0.000 0.876 232 I N 4.011 124.613 120.570 0.054 0.000 2.517 232 I HA 0.080 4.249 4.170 -0.000 0.000 0.285 232 I C -1.870 174.255 176.117 0.013 0.000 1.106 232 I CA -2.012 59.304 61.300 0.026 0.000 1.402 232 I CB -0.073 37.934 38.000 0.013 0.000 1.399 232 I HN 0.133 nan 8.210 nan 0.000 0.535 233 P HA -0.037 nan 4.420 nan 0.000 0.264 233 P C -0.128 177.167 177.300 -0.008 0.000 1.183 233 P CA 0.335 63.435 63.100 0.001 0.000 0.763 233 P CB 0.383 32.082 31.700 -0.001 0.000 0.807 234 Q N 0.324 120.118 119.800 -0.010 0.000 2.332 234 Q HA -0.209 4.131 4.340 -0.000 0.000 0.222 234 Q C 0.689 176.674 176.000 -0.026 0.000 0.758 234 Q CA 1.423 57.216 55.803 -0.017 0.000 1.355 234 Q CB -2.151 26.576 28.738 -0.019 0.000 1.705 234 Q HN 0.309 nan 8.270 nan 0.000 0.638 235 V N -1.544 118.355 119.914 -0.025 0.000 2.948 235 V HA 0.142 4.262 4.120 -0.000 0.000 0.234 235 V C 0.663 176.733 176.094 -0.041 0.000 1.205 235 V CA 0.939 63.211 62.300 -0.047 0.000 1.234 235 V CB 0.415 32.203 31.823 -0.057 0.000 1.020 235 V HN 0.193 nan 8.190 nan 0.000 0.491 236 E N 0.563 120.766 120.200 0.005 0.000 2.212 236 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 236 E C -0.396 176.238 176.600 0.057 0.000 0.956 236 E CA -0.293 56.148 56.400 0.069 0.000 0.825 236 E CB 1.495 31.289 29.700 0.157 0.000 1.167 236 E HN 0.306 nan 8.360 nan 0.000 0.400 237 K N 0.685 121.129 120.400 0.073 0.000 2.545 237 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 237 K C -0.727 175.882 176.600 0.015 0.000 0.948 237 K CA -0.546 55.756 56.287 0.026 0.000 0.827 237 K CB 1.631 34.132 32.500 0.003 0.000 1.128 237 K HN 0.600 nan 8.250 nan 0.000 0.429 238 A N 0.535 123.351 122.820 -0.008 0.000 2.327 238 A HA 0.553 4.873 4.320 -0.000 0.000 0.283 238 A C 1.304 178.818 177.584 -0.116 0.000 1.127 238 A CA 0.092 52.111 52.037 -0.030 0.000 0.810 238 A CB -0.163 18.831 19.000 -0.009 0.000 1.066 238 A HN 1.681 nan 8.150 nan 0.000 0.492 239 C N -0.812 118.384 119.300 -0.174 0.000 3.097 239 C HA 0.724 5.184 4.460 -0.000 0.000 0.335 239 C C 0.031 174.515 174.990 -0.843 0.000 1.283 239 C CA -0.533 58.196 59.018 -0.481 0.000 1.778 239 C CB -1.415 26.051 27.740 -0.457 0.000 2.365 239 C HN 0.542 nan 8.230 nan 0.000 0.627 240 F N 0.848 120.779 119.950 -0.031 0.000 2.654 240 F HA 0.533 5.060 4.527 -0.000 0.000 0.308 240 F C -0.566 175.220 175.800 -0.024 0.000 1.108 240 F CA -0.553 57.437 58.000 -0.016 0.000 0.957 240 F CB 1.174 40.178 39.000 0.007 0.000 1.309 240 F HN -0.018 nan 8.300 nan 0.000 0.446 241 E N 2.409 122.707 120.200 0.163 0.000 2.199 241 E HA 0.536 4.886 4.350 -0.000 0.000 0.269 241 E C -1.061 175.507 176.600 -0.053 0.000 0.899 241 E CA -0.711 55.705 56.400 0.027 0.000 0.772 241 E CB 2.720 32.382 29.700 -0.064 0.000 1.155 241 E HN 0.433 nan 8.360 nan 0.000 0.408 242 I N 3.592 124.130 120.570 -0.053 0.000 2.269 242 I HA 0.041 4.211 4.170 -0.000 0.000 0.293 242 I C 1.072 177.103 176.117 -0.142 0.000 1.106 242 I CA -0.204 61.047 61.300 -0.081 0.000 1.248 242 I CB 0.597 38.576 38.000 -0.034 0.000 1.444 242 I HN 0.408 nan 8.210 nan 0.000 0.497 243 V N 5.628 125.378 119.914 -0.274 0.000 2.273 243 V HA -0.036 4.084 4.120 -0.000 0.000 0.242 243 V C 0.237 176.399 176.094 0.114 0.000 1.035 243 V CA 1.009 63.092 62.300 -0.362 0.000 1.013 243 V CB -0.198 31.345 31.823 -0.467 0.000 0.652 243 V HN 0.812 nan 8.190 nan 0.000 0.452 244 W N -0.327 120.901 121.300 -0.121 0.000 3.296 244 W HA 0.544 5.204 4.660 -0.000 0.000 0.314 244 W C -0.789 175.655 176.519 -0.124 0.000 1.238 244 W CA -0.028 57.286 57.345 -0.052 0.000 1.193 244 W CB 1.654 31.123 29.460 0.015 0.000 1.383 244 W HN 0.085 nan 8.180 nan 0.000 0.545 245 T N 1.406 115.539 114.554 -0.702 0.000 2.883 245 T HA 0.924 5.274 4.350 -0.000 0.000 0.296 245 T C -1.005 172.981 174.700 -1.190 0.000 1.117 245 T CA -0.441 61.244 62.100 -0.692 0.000 1.006 245 T CB 1.644 70.281 68.868 -0.386 0.000 1.191 245 T HN 1.320 nan 8.240 nan 0.000 0.508 246 A N 0.857 123.253 122.820 -0.708 0.000 2.606 246 A HA 0.828 5.148 4.320 -0.000 0.000 0.293 246 A C -1.430 176.011 177.584 -0.239 0.000 1.082 246 A CA -0.831 50.889 52.037 -0.528 0.000 0.685 246 A CB 2.038 20.785 19.000 -0.423 0.000 1.284 246 A HN 1.012 nan 8.150 nan 0.000 0.408 247 Q N 0.290 119.988 119.800 -0.170 0.000 2.315 247 Q HA 0.670 5.010 4.340 -0.000 0.000 0.273 247 Q C -1.545 174.398 176.000 -0.095 0.000 1.053 247 Q CA -0.305 55.421 55.803 -0.129 0.000 0.817 247 Q CB 2.416 31.063 28.738 -0.151 0.000 1.326 247 Q HN 0.947 nan 8.270 nan 0.000 0.423 248 T N 1.360 115.866 114.554 -0.080 0.000 2.868 248 T HA 0.555 4.905 4.350 -0.000 0.000 0.306 248 T C -1.622 173.033 174.700 -0.075 0.000 1.224 248 T CA -0.334 61.733 62.100 -0.055 0.000 1.012 248 T CB 1.705 70.574 68.868 0.000 0.000 1.221 248 T HN 0.330 nan 8.240 nan 0.000 0.499 249 V N 3.492 123.370 119.914 -0.061 0.000 2.435 249 V HA 0.489 4.609 4.120 -0.000 0.000 0.290 249 V C 0.097 176.174 176.094 -0.028 0.000 1.030 249 V CA -0.700 61.565 62.300 -0.059 0.000 0.881 249 V CB 1.817 33.607 31.823 -0.055 0.000 0.983 249 V HN 0.772 nan 8.190 nan 0.000 0.445 250 V N 8.367 128.267 119.914 -0.023 0.000 2.427 250 V HA 0.201 4.321 4.120 -0.000 0.000 0.268 250 V C -1.675 174.412 176.094 -0.010 0.000 1.046 250 V CA -1.379 60.912 62.300 -0.015 0.000 0.970 250 V CB 1.078 32.888 31.823 -0.021 0.000 1.001 250 V HN 0.783 nan 8.190 nan 0.000 0.476 251 P HA -0.047 nan 4.420 nan 0.000 0.266 251 P C 0.232 177.532 177.300 -0.001 0.000 1.193 251 P CA 0.221 63.319 63.100 -0.003 0.000 0.770 251 P CB 0.215 31.915 31.700 -0.000 0.000 0.836 252 N N 1.342 120.043 118.700 0.002 0.000 2.714 252 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 252 N C -0.359 175.155 175.510 0.007 0.000 1.024 252 N CA 1.140 54.194 53.050 0.005 0.000 0.726 252 N CB -1.645 36.845 38.487 0.004 0.000 0.908 252 N HN 0.445 nan 8.380 nan 0.000 0.542 253 S N -2.071 113.634 115.700 0.010 0.000 3.093 253 S HA 0.225 4.695 4.470 -0.000 0.000 0.251 253 S C 0.927 175.543 174.600 0.026 0.000 0.905 253 S CA -0.341 57.868 58.200 0.015 0.000 1.124 253 S CB 0.223 63.428 63.200 0.008 0.000 1.124 253 S HN 0.343 nan 8.310 nan 0.000 0.574 254 E N 1.832 122.048 120.200 0.026 0.000 2.097 254 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 254 E C 1.771 178.401 176.600 0.049 0.000 1.000 254 E CA 1.467 57.888 56.400 0.035 0.000 0.804 254 E CB -0.353 29.365 29.700 0.029 0.000 0.740 254 E HN 0.735 nan 8.360 nan 0.000 0.454 255 G N 0.103 108.932 108.800 0.047 0.000 2.985 255 G HA2 0.141 4.101 3.960 -0.000 0.000 0.209 255 G HA3 0.141 4.101 3.960 -0.000 0.000 0.209 255 G C 1.429 176.371 174.900 0.071 0.000 1.165 255 G CA 0.466 45.601 45.100 0.059 0.000 0.776 255 G HN 0.262 nan 8.290 nan 0.000 0.541 256 A N 0.523 123.382 122.820 0.066 0.000 1.883 256 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 256 A C 0.976 178.625 177.584 0.108 0.000 1.186 256 A CA 0.766 52.847 52.037 0.072 0.000 0.624 256 A CB -0.098 18.934 19.000 0.053 0.000 0.822 256 A HN 0.344 nan 8.150 nan 0.000 0.444 257 I N -1.749 118.895 120.570 0.123 0.000 2.512 257 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 257 I C 0.025 176.235 176.117 0.155 0.000 1.069 257 I CA -0.332 61.066 61.300 0.163 0.000 1.056 257 I CB 2.143 40.247 38.000 0.173 0.000 1.229 257 I HN 0.276 nan 8.210 nan 0.000 0.429 258 G N 3.205 112.112 108.800 0.178 0.000 2.649 258 G HA2 0.805 4.765 3.960 -0.000 0.000 0.290 258 G HA3 0.805 4.765 3.960 -0.000 0.000 0.290 258 G C -1.494 173.514 174.900 0.180 0.000 1.426 258 G CA -0.657 44.533 45.100 0.150 0.000 0.794 258 G HN 0.821 nan 8.290 nan 0.000 0.483 259 G N -0.835 108.046 108.800 0.135 0.000 2.692 259 G HA2 0.691 4.651 3.960 -0.000 0.000 0.291 259 G HA3 0.691 4.651 3.960 -0.000 0.000 0.291 259 G C -1.678 173.275 174.900 0.089 0.000 1.423 259 G CA -0.766 44.419 45.100 0.142 0.000 0.843 259 G HN 0.554 nan 8.290 nan 0.000 0.486 260 K N 0.212 120.658 120.400 0.076 0.000 2.513 260 K HA 0.494 4.813 4.320 -0.000 0.000 0.251 260 K C -1.133 175.486 176.600 0.032 0.000 0.939 260 K CA -0.751 55.562 56.287 0.044 0.000 0.793 260 K CB 3.137 35.655 32.500 0.030 0.000 1.241 260 K HN 0.266 nan 8.250 nan 0.000 0.431 261 V N 4.780 124.708 119.914 0.023 0.000 2.368 261 V HA 0.358 4.478 4.120 -0.000 0.000 0.266 261 V C 0.145 176.240 176.094 0.001 0.000 1.045 261 V CA -0.350 61.959 62.300 0.014 0.000 0.899 261 V CB 0.280 32.110 31.823 0.012 0.000 1.006 261 V HN 0.634 nan 8.190 nan 0.000 0.470 262 R N 2.905 123.400 120.500 -0.009 0.000 2.947 262 R HA 0.443 4.783 4.340 -0.000 0.000 0.253 262 R C 0.908 177.193 176.300 -0.024 0.000 1.208 262 R CA -0.884 55.205 56.100 -0.019 0.000 1.012 262 R CB 0.804 31.085 30.300 -0.031 0.000 1.267 262 R HN 0.568 nan 8.270 nan 0.000 0.473 263 E N 0.564 120.747 120.200 -0.028 0.000 2.267 263 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 263 E C 1.328 177.906 176.600 -0.036 0.000 0.998 263 E CA 1.511 57.895 56.400 -0.027 0.000 0.830 263 E CB 0.063 29.748 29.700 -0.026 0.000 0.751 263 E HN 0.358 nan 8.360 nan 0.000 0.491 264 V N -2.927 116.953 119.914 -0.057 0.000 3.577 264 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 264 V C 0.806 176.866 176.094 -0.058 0.000 1.317 264 V CA 0.194 62.446 62.300 -0.080 0.000 1.169 264 V CB -0.809 30.921 31.823 -0.156 0.000 1.011 264 V HN 0.264 nan 8.190 nan 0.000 0.426 265 G N 0.641 109.424 108.800 -0.027 0.000 2.545 265 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 265 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 265 G C -0.840 174.065 174.900 0.008 0.000 1.314 265 G CA -0.208 44.894 45.100 0.003 0.000 0.906 265 G HN 0.902 nan 8.290 nan 0.000 0.563 266 L N 1.843 123.094 121.223 0.046 0.000 2.278 266 L HA 0.665 5.005 4.340 -0.000 0.000 0.287 266 L C 1.231 178.172 176.870 0.119 0.000 1.072 266 L CA 0.648 55.532 54.840 0.073 0.000 0.819 266 L CB 0.643 42.752 42.059 0.084 0.000 1.176 266 L HN 1.239 nan 8.230 nan 0.000 0.435 267 T N 2.125 116.726 114.554 0.078 0.000 2.929 267 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 267 T C -0.376 174.433 174.700 0.182 0.000 1.014 267 T CA -0.607 61.520 62.100 0.044 0.000 1.051 267 T CB 1.222 70.031 68.868 -0.098 0.000 1.028 267 T HN 0.418 nan 8.240 nan 0.000 0.485 268 F N -0.517 119.489 119.950 0.093 0.000 2.588 268 F HA 0.852 5.379 4.527 -0.000 0.000 0.314 268 F C -1.010 174.884 175.800 0.156 0.000 1.069 268 F CA -1.436 56.640 58.000 0.126 0.000 0.931 268 F CB 1.615 40.719 39.000 0.173 0.000 1.260 268 F HN 0.418 nan 8.300 nan 0.000 0.465 269 Q N 2.765 122.725 119.800 0.268 0.000 2.337 269 Q HA 0.796 5.136 4.340 -0.000 0.000 0.266 269 Q C -1.396 174.762 176.000 0.264 0.000 1.023 269 Q CA -0.535 55.378 55.803 0.183 0.000 0.829 269 Q CB 2.770 31.587 28.738 0.131 0.000 1.306 269 Q HN 0.784 nan 8.270 nan 0.000 0.449 270 L N 0.802 122.160 121.223 0.225 0.000 2.470 270 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 270 L C -0.406 176.545 176.870 0.135 0.000 0.964 270 L CA -0.978 53.991 54.840 0.216 0.000 0.839 270 L CB 1.635 43.864 42.059 0.284 0.000 1.276 270 L HN 0.576 nan 8.230 nan 0.000 0.403 271 K N 0.704 121.167 120.400 0.105 0.000 2.110 271 K HA 0.642 4.962 4.320 -0.000 0.000 0.263 271 K C 1.012 177.646 176.600 0.056 0.000 0.975 271 K CA 0.017 56.345 56.287 0.068 0.000 0.895 271 K CB 1.298 33.829 32.500 0.053 0.000 1.060 271 K HN 0.822 nan 8.250 nan 0.000 0.448 272 G N -0.024 108.799 108.800 0.039 0.000 2.509 272 G HA2 0.119 4.079 3.960 -0.000 0.000 0.218 272 G HA3 0.119 4.079 3.960 -0.000 0.000 0.218 272 G C 1.461 176.370 174.900 0.014 0.000 1.124 272 G CA 1.237 46.353 45.100 0.027 0.000 0.776 272 G HN 1.117 nan 8.290 nan 0.000 0.547 273 A N 0.109 122.936 122.820 0.013 0.000 2.235 273 A HA 0.329 4.649 4.320 -0.000 0.000 0.208 273 A C 2.356 179.932 177.584 -0.012 0.000 1.172 273 A CA 0.800 52.837 52.037 -0.001 0.000 0.786 273 A CB -0.142 18.858 19.000 0.000 0.000 0.804 273 A HN 0.182 nan 8.150 nan 0.000 0.479 274 V N 0.850 120.763 119.914 -0.002 0.000 2.282 274 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 274 V C 0.028 176.080 176.094 -0.069 0.000 1.057 274 V CA 2.751 65.038 62.300 -0.020 0.000 1.032 274 V CB -1.514 30.320 31.823 0.017 0.000 0.645 274 V HN 0.391 nan 8.190 nan 0.000 0.447 275 P HA -0.130 nan 4.420 nan 0.000 0.214 275 P C 1.245 178.489 177.300 -0.093 0.000 1.163 275 P CA 1.662 64.713 63.100 -0.081 0.000 0.889 275 P CB -0.091 31.581 31.700 -0.047 0.000 0.790 276 D N -0.691 119.671 120.400 -0.064 0.000 2.097 276 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 276 D C 2.103 178.360 176.300 -0.073 0.000 0.989 276 D CA 1.091 55.056 54.000 -0.058 0.000 0.827 276 D CB -0.812 39.966 40.800 -0.036 0.000 0.966 276 D HN 0.161 nan 8.370 nan 0.000 0.456 277 L N 0.645 121.824 121.223 -0.073 0.000 2.012 277 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 277 L C 2.645 179.439 176.870 -0.127 0.000 1.073 277 L CA 0.897 55.691 54.840 -0.078 0.000 0.748 277 L CB -0.374 41.649 42.059 -0.060 0.000 0.891 277 L HN 0.020 nan 8.230 nan 0.000 0.431 278 I N -0.391 120.056 120.570 -0.204 0.000 2.202 278 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 278 I C 2.789 178.744 176.117 -0.270 0.000 1.091 278 I CA 1.661 62.753 61.300 -0.346 0.000 1.368 278 I CB -0.384 37.234 38.000 -0.637 0.000 1.058 278 I HN 0.359 nan 8.210 nan 0.000 0.410 279 S N 1.348 116.928 115.700 -0.201 0.000 2.402 279 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 279 S C 2.139 176.689 174.600 -0.083 0.000 1.021 279 S CA 0.811 58.930 58.200 -0.134 0.000 0.974 279 S CB -0.498 62.643 63.200 -0.098 0.000 0.800 279 S HN 0.406 nan 8.310 nan 0.000 0.484 280 A N 1.932 124.708 122.820 -0.072 0.000 2.066 280 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 280 A C 1.715 179.282 177.584 -0.028 0.000 1.157 280 A CA 1.267 53.281 52.037 -0.038 0.000 0.670 280 A CB -0.532 18.449 19.000 -0.032 0.000 0.804 280 A HN 0.631 nan 8.150 nan 0.000 0.453 281 N N -1.648 117.022 118.700 -0.051 0.000 2.184 281 N HA 0.174 4.913 4.740 -0.000 0.000 0.206 281 N C 1.050 176.541 175.510 -0.031 0.000 1.151 281 N CA -0.088 52.945 53.050 -0.028 0.000 0.878 281 N CB 0.257 38.725 38.487 -0.031 0.000 1.014 281 N HN 0.319 nan 8.380 nan 0.000 0.512 282 I N 1.313 121.835 120.570 -0.080 0.000 2.315 282 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 282 I C 2.209 178.310 176.117 -0.027 0.000 1.117 282 I CA 1.222 62.447 61.300 -0.126 0.000 1.404 282 I CB -0.016 37.861 38.000 -0.205 0.000 1.071 282 I HN 0.065 nan 8.210 nan 0.000 0.419 283 E N 0.807 121.024 120.200 0.028 0.000 2.058 283 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 283 E C 1.927 178.602 176.600 0.126 0.000 0.997 283 E CA 1.831 58.295 56.400 0.107 0.000 0.801 283 E CB -0.348 29.443 29.700 0.152 0.000 0.746 283 E HN 0.459 nan 8.360 nan 0.000 0.450 284 N N -0.313 118.449 118.700 0.103 0.000 2.188 284 N HA -0.127 4.612 4.740 -0.000 0.000 0.184 284 N C 1.844 177.432 175.510 0.129 0.000 1.018 284 N CA 1.317 54.435 53.050 0.114 0.000 0.858 284 N CB -0.752 37.787 38.487 0.087 0.000 0.989 284 N HN 0.286 nan 8.380 nan 0.000 0.426 285 C N 0.900 120.285 119.300 0.142 0.000 2.413 285 C HA -0.019 4.441 4.460 -0.000 0.000 0.276 285 C C 2.749 177.865 174.990 0.210 0.000 1.248 285 C CA 0.477 59.630 59.018 0.226 0.000 1.742 285 C CB -0.736 27.216 27.740 0.354 0.000 2.017 285 C HN 0.415 nan 8.230 nan 0.000 0.481 286 M N 0.455 120.136 119.600 0.134 0.000 2.086 286 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 286 M C 2.253 178.615 176.300 0.103 0.000 1.067 286 M CA 1.574 56.846 55.300 -0.047 0.000 1.116 286 M CB -1.502 30.683 32.600 -0.692 0.000 1.348 286 M HN 0.267 nan 8.290 nan 0.000 0.407 287 V N 0.241 120.281 119.914 0.210 0.000 2.295 287 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 287 V C 2.194 178.363 176.094 0.125 0.000 1.049 287 V CA 1.838 64.313 62.300 0.292 0.000 1.024 287 V CB -0.857 31.116 31.823 0.251 0.000 0.648 287 V HN 0.463 nan 8.190 nan 0.000 0.447 288 E N 0.021 120.263 120.200 0.070 0.000 2.153 288 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 288 E C 2.228 178.648 176.600 -0.299 0.000 0.988 288 E CA 1.299 57.689 56.400 -0.015 0.000 0.811 288 E CB -0.288 29.479 29.700 0.111 0.000 0.746 288 E HN 0.625 nan 8.360 nan 0.000 0.466 289 A N -0.203 122.418 122.820 -0.332 0.000 1.903 289 A HA -0.026 4.294 4.320 -0.000 0.000 0.213 289 A C 1.519 178.583 177.584 -0.867 0.000 1.185 289 A CA 0.789 52.284 52.037 -0.903 0.000 0.628 289 A CB -0.162 18.523 19.000 -0.526 0.000 0.830 289 A HN 0.196 nan 8.150 nan 0.000 0.446 290 F N -1.065 118.806 119.950 -0.132 0.000 2.731 290 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 290 F C 2.480 178.305 175.800 0.041 0.000 1.106 290 F CA 0.521 58.582 58.000 0.102 0.000 1.329 290 F CB 0.013 39.168 39.000 0.259 0.000 1.100 290 F HN 0.204 nan 8.300 nan 0.000 0.592 291 S N 0.959 116.708 115.700 0.083 0.000 2.365 291 S HA -0.284 4.186 4.470 -0.000 0.000 0.225 291 S C 2.218 176.752 174.600 -0.110 0.000 1.039 291 S CA 2.131 60.346 58.200 0.024 0.000 1.033 291 S CB -0.420 62.769 63.200 -0.017 0.000 0.887 291 S HN 0.638 nan 8.310 nan 0.000 0.447 292 Q N -1.041 118.545 119.800 -0.357 0.000 2.364 292 Q HA -0.081 4.259 4.340 -0.000 0.000 0.209 292 Q C 1.006 176.672 176.000 -0.556 0.000 0.977 292 Q CA 1.327 56.809 55.803 -0.535 0.000 0.885 292 Q CB -0.493 27.740 28.738 -0.842 0.000 0.941 292 Q HN 0.732 nan 8.270 nan 0.000 0.464 293 F N 0.264 120.192 119.950 -0.036 0.000 2.653 293 F HA 0.335 4.862 4.527 -0.000 0.000 0.304 293 F C 1.179 177.016 175.800 0.062 0.000 1.092 293 F CA 0.187 58.201 58.000 0.024 0.000 1.279 293 F CB 0.747 39.788 39.000 0.068 0.000 1.044 293 F HN 0.062 nan 8.300 nan 0.000 0.564 294 K N 1.195 121.689 120.400 0.156 0.000 3.129 294 K HA -0.236 4.084 4.320 -0.000 0.000 0.273 294 K C -0.248 176.430 176.600 0.130 0.000 1.123 294 K CA 1.414 57.767 56.287 0.111 0.000 0.800 294 K CB -3.133 29.415 32.500 0.080 0.000 1.238 294 K HN 0.515 nan 8.250 nan 0.000 0.492 295 I N 0.857 121.556 120.570 0.215 0.000 2.378 295 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 295 I C 1.269 177.444 176.117 0.097 0.000 0.992 295 I CA -0.030 61.366 61.300 0.160 0.000 1.154 295 I CB 2.236 40.367 38.000 0.219 0.000 1.315 295 I HN 0.427 nan 8.210 nan 0.000 0.448 296 S N 1.547 117.134 115.700 -0.188 0.000 2.649 296 S HA 0.117 4.587 4.470 -0.000 0.000 0.246 296 S C 0.170 174.131 174.600 -1.064 0.000 1.057 296 S CA -0.362 57.469 58.200 -0.615 0.000 1.051 296 S CB 0.269 63.267 63.200 -0.336 0.000 1.018 296 S HN 0.601 nan 8.310 nan 0.000 0.569 297 D N 1.216 121.286 120.400 -0.551 0.000 2.456 297 D HA 0.279 4.919 4.640 -0.000 0.000 0.219 297 D C 0.140 176.362 176.300 -0.131 0.000 1.126 297 D CA -0.728 53.030 54.000 -0.402 0.000 0.890 297 D CB 0.145 40.840 40.800 -0.173 0.000 1.025 297 D HN 0.422 nan 8.370 nan 0.000 0.511 298 W N 2.534 123.856 121.300 0.037 0.000 2.387 298 W HA -0.106 4.554 4.660 -0.000 0.000 0.272 298 W C 1.490 178.138 176.519 0.215 0.000 1.224 298 W CA -0.175 57.250 57.345 0.133 0.000 1.210 298 W CB -0.154 29.475 29.460 0.282 0.000 1.125 298 W HN 0.388 nan 8.180 nan 0.000 0.572 299 N N 0.321 119.192 118.700 0.285 0.000 2.461 299 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 299 N C 1.092 176.708 175.510 0.176 0.000 1.134 299 N CA 0.455 53.631 53.050 0.211 0.000 0.878 299 N CB -0.055 38.493 38.487 0.102 0.000 0.972 299 N HN 0.117 nan 8.380 nan 0.000 0.456 300 K N 0.300 120.785 120.400 0.141 0.000 2.417 300 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 300 K C -0.375 176.280 176.600 0.091 0.000 1.023 300 K CA 0.232 56.575 56.287 0.094 0.000 1.122 300 K CB 0.434 32.959 32.500 0.041 0.000 0.850 300 K HN 0.117 nan 8.250 nan 0.000 0.521 301 L N 0.770 122.066 121.223 0.121 0.000 2.333 301 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 301 L C -0.182 176.781 176.870 0.154 0.000 1.010 301 L CA -1.576 53.250 54.840 -0.024 0.000 0.818 301 L CB 0.962 42.808 42.059 -0.354 0.000 1.306 301 L HN -0.069 nan 8.230 nan 0.000 0.430 302 F N -1.329 118.653 119.950 0.053 0.000 2.379 302 F HA 0.647 5.174 4.527 -0.000 0.000 0.332 302 F C -0.932 174.902 175.800 0.056 0.000 1.096 302 F CA -0.923 57.166 58.000 0.149 0.000 1.105 302 F CB 0.481 39.555 39.000 0.124 0.000 1.189 302 F HN 0.208 nan 8.300 nan 0.000 0.515 303 W N 1.893 123.311 121.300 0.195 0.000 2.689 303 W HA 0.708 5.368 4.660 -0.000 0.000 0.340 303 W C -1.490 175.110 176.519 0.136 0.000 1.060 303 W CA -1.052 56.351 57.345 0.098 0.000 1.218 303 W CB 2.163 31.687 29.460 0.107 0.000 1.410 303 W HN 0.387 nan 8.180 nan 0.000 0.528 304 V N 3.737 123.803 119.914 0.253 0.000 2.509 304 V HA 0.414 4.534 4.120 -0.000 0.000 0.289 304 V C -1.003 175.209 176.094 0.196 0.000 1.026 304 V CA -0.900 61.506 62.300 0.177 0.000 0.872 304 V CB 1.327 33.173 31.823 0.038 0.000 1.017 304 V HN 0.293 nan 8.190 nan 0.000 0.436 305 V N 3.301 123.357 119.914 0.237 0.000 2.540 305 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 305 V C -0.137 176.022 176.094 0.108 0.000 1.035 305 V CA -0.979 61.455 62.300 0.223 0.000 0.873 305 V CB 1.918 33.956 31.823 0.359 0.000 0.992 305 V HN 0.975 nan 8.190 nan 0.000 0.428 306 H N 7.655 126.667 119.070 -0.096 0.000 3.145 306 H HA 0.131 4.687 4.556 -0.000 0.000 0.288 306 H C -2.025 173.365 175.328 0.104 0.000 0.969 306 H CA -1.183 54.831 56.048 -0.056 0.000 1.444 306 H CB 1.030 30.702 29.762 -0.150 0.000 1.500 306 H HN 0.384 nan 8.280 nan 0.000 0.552 307 P HA 0.083 nan 4.420 nan 0.000 0.225 307 P C 0.942 178.035 177.300 -0.344 0.000 1.813 307 P CA 0.159 63.113 63.100 -0.244 0.000 1.013 307 P CB 0.093 31.710 31.700 -0.139 0.000 1.961 308 G N 1.339 109.996 108.800 -0.239 0.000 2.442 308 G HA2 0.034 3.994 3.960 -0.000 0.000 0.219 308 G HA3 0.034 3.994 3.960 -0.000 0.000 0.219 308 G C 0.701 175.628 174.900 0.045 0.000 1.141 308 G CA 0.663 45.785 45.100 0.037 0.000 0.763 308 G HN 0.652 nan 8.290 nan 0.000 0.554 309 G N -2.418 106.395 108.800 0.023 0.000 2.616 309 G HA2 0.402 4.362 3.960 -0.000 0.000 0.294 309 G HA3 0.402 4.362 3.960 -0.000 0.000 0.294 309 G C 0.276 175.175 174.900 -0.003 0.000 1.489 309 G CA 0.023 45.123 45.100 0.000 0.000 0.836 309 G HN 0.078 nan 8.290 nan 0.000 0.527 310 R N 0.497 120.986 120.500 -0.018 0.000 2.113 310 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 310 R C 2.748 179.042 176.300 -0.011 0.000 1.142 310 R CA 2.671 58.761 56.100 -0.016 0.000 0.953 310 R CB -0.389 29.895 30.300 -0.026 0.000 0.860 310 R HN 0.679 nan 8.270 nan 0.000 0.438 311 A N 1.003 123.814 122.820 -0.013 0.000 1.908 311 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 311 A C 2.192 179.764 177.584 -0.021 0.000 1.181 311 A CA 1.597 53.623 52.037 -0.017 0.000 0.627 311 A CB -0.516 18.474 19.000 -0.016 0.000 0.818 311 A HN 0.377 nan 8.150 nan 0.000 0.445 312 I N -0.360 120.203 120.570 -0.012 0.000 2.179 312 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 312 I C 2.395 178.509 176.117 -0.005 0.000 1.088 312 I CA 1.223 62.507 61.300 -0.026 0.000 1.357 312 I CB -0.444 37.559 38.000 0.004 0.000 1.051 312 I HN 0.302 nan 8.210 nan 0.000 0.409 313 L N 0.261 121.500 121.223 0.026 0.000 2.017 313 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 313 L C 2.262 179.123 176.870 -0.015 0.000 1.073 313 L CA 1.302 56.159 54.840 0.029 0.000 0.745 313 L CB -0.818 41.261 42.059 0.034 0.000 0.894 313 L HN 0.256 nan 8.230 nan 0.000 0.432 314 D N -0.145 120.243 120.400 -0.020 0.000 2.123 314 D HA -0.149 4.490 4.640 -0.000 0.000 0.196 314 D C 2.380 178.655 176.300 -0.042 0.000 0.992 314 D CA 0.970 54.951 54.000 -0.031 0.000 0.833 314 D CB -0.212 40.573 40.800 -0.025 0.000 0.954 314 D HN 0.138 nan 8.370 nan 0.000 0.455 315 R N 0.540 121.015 120.500 -0.043 0.000 2.092 315 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 315 R C 2.422 178.683 176.300 -0.064 0.000 1.119 315 R CA 0.289 56.358 56.100 -0.052 0.000 0.970 315 R CB -1.003 29.261 30.300 -0.060 0.000 0.864 315 R HN 0.193 nan 8.270 nan 0.000 0.440 316 V N 1.204 121.074 119.914 -0.072 0.000 2.379 316 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 316 V C 2.477 178.495 176.094 -0.125 0.000 1.044 316 V CA 1.826 64.073 62.300 -0.089 0.000 1.036 316 V CB -0.455 31.337 31.823 -0.052 0.000 0.664 316 V HN 0.384 nan 8.190 nan 0.000 0.453 317 E N 0.501 120.622 120.200 -0.131 0.000 2.085 317 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 317 E C 2.157 178.694 176.600 -0.105 0.000 0.994 317 E CA 1.572 57.875 56.400 -0.163 0.000 0.801 317 E CB -0.205 29.421 29.700 -0.123 0.000 0.743 317 E HN 0.556 nan 8.360 nan 0.000 0.453 318 A N 1.249 124.028 122.820 -0.068 0.000 1.854 318 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 318 A C 2.143 179.713 177.584 -0.024 0.000 1.192 318 A CA 1.778 53.790 52.037 -0.041 0.000 0.611 318 A CB -0.522 18.458 19.000 -0.033 0.000 0.832 318 A HN 0.180 nan 8.150 nan 0.000 0.442 319 K N 0.133 120.519 120.400 -0.023 0.000 2.113 319 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 319 K C 1.353 177.981 176.600 0.047 0.000 1.047 319 K CA 1.597 57.887 56.287 0.004 0.000 0.928 319 K CB -0.500 31.995 32.500 -0.008 0.000 0.716 319 K HN 0.460 nan 8.250 nan 0.000 0.446 320 L N 0.396 121.643 121.223 0.041 0.000 2.607 320 L HA 0.138 4.478 4.340 -0.000 0.000 0.228 320 L C -0.184 176.763 176.870 0.128 0.000 1.123 320 L CA -0.158 54.775 54.840 0.153 0.000 0.890 320 L CB -0.306 41.830 42.059 0.128 0.000 1.103 320 L HN 0.248 nan 8.230 nan 0.000 0.468 321 N N 1.187 119.905 118.700 0.031 0.000 2.727 321 N HA -0.169 4.570 4.740 -0.000 0.000 0.249 321 N C -0.270 175.233 175.510 -0.013 0.000 1.048 321 N CA 0.715 53.769 53.050 0.007 0.000 0.714 321 N CB -1.395 37.104 38.487 0.019 0.000 0.959 321 N HN 0.328 nan 8.380 nan 0.000 0.544 322 L N 0.842 122.017 121.223 -0.081 0.000 2.380 322 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 322 L C 1.044 177.858 176.870 -0.094 0.000 1.138 322 L CA -0.604 54.152 54.840 -0.140 0.000 0.832 322 L CB 0.413 42.243 42.059 -0.382 0.000 1.124 322 L HN 0.179 nan 8.230 nan 0.000 0.454 323 D N 2.417 122.784 120.400 -0.054 0.000 2.362 323 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 323 D C -1.971 174.305 176.300 -0.039 0.000 1.132 323 D CA -1.569 52.413 54.000 -0.030 0.000 0.907 323 D CB 0.545 41.343 40.800 -0.003 0.000 1.195 323 D HN 0.197 nan 8.370 nan 0.000 0.429 324 P HA -0.241 nan 4.420 nan 0.000 0.218 324 P C 1.213 178.511 177.300 -0.003 0.000 1.147 324 P CA 2.038 65.128 63.100 -0.018 0.000 0.827 324 P CB -0.127 31.568 31.700 -0.008 0.000 0.778 325 T N -4.322 110.238 114.554 0.010 0.000 3.043 325 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 325 T C 1.631 176.366 174.700 0.058 0.000 1.094 325 T CA 0.483 62.604 62.100 0.035 0.000 1.127 325 T CB -0.417 68.479 68.868 0.046 0.000 0.905 325 T HN -0.024 nan 8.240 nan 0.000 0.490 326 K N 1.908 122.328 120.400 0.033 0.000 2.063 326 K HA 0.106 4.425 4.320 -0.000 0.000 0.208 326 K C 1.917 178.578 176.600 0.102 0.000 1.048 326 K CA 0.917 57.243 56.287 0.064 0.000 0.928 326 K CB -0.804 31.610 32.500 -0.145 0.000 0.713 326 K HN 0.428 nan 8.250 nan 0.000 0.442 327 L N 1.174 122.416 121.223 0.032 0.000 2.629 327 L HA 0.074 4.413 4.340 -0.000 0.000 0.230 327 L C 1.548 178.474 176.870 0.095 0.000 1.151 327 L CA -0.357 54.527 54.840 0.074 0.000 0.924 327 L CB -0.168 41.901 42.059 0.018 0.000 1.137 327 L HN -0.031 nan 8.230 nan 0.000 0.457 328 I N 1.131 121.758 120.570 0.094 0.000 2.142 328 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 328 I C 0.089 176.290 176.117 0.141 0.000 1.078 328 I CA 1.588 62.945 61.300 0.095 0.000 1.343 328 I CB -2.073 35.967 38.000 0.066 0.000 1.046 328 I HN 0.154 nan 8.210 nan 0.000 0.405 329 P HA -0.101 nan 4.420 nan 0.000 0.215 329 P C 1.828 179.260 177.300 0.219 0.000 1.153 329 P CA 1.692 64.910 63.100 0.198 0.000 0.853 329 P CB -0.091 31.722 31.700 0.188 0.000 0.788 330 T N -0.610 114.053 114.554 0.183 0.000 2.674 330 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 330 T C 1.794 176.568 174.700 0.125 0.000 1.039 330 T CA 1.328 63.519 62.100 0.151 0.000 1.150 330 T CB -0.551 68.404 68.868 0.146 0.000 0.864 330 T HN 0.152 nan 8.240 nan 0.000 0.427 331 R N -0.229 120.342 120.500 0.119 0.000 2.120 331 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 331 R C 2.407 178.776 176.300 0.116 0.000 1.123 331 R CA 1.324 57.477 56.100 0.090 0.000 0.975 331 R CB -0.387 29.957 30.300 0.073 0.000 0.866 331 R HN 0.499 nan 8.270 nan 0.000 0.446 332 H N 0.521 119.635 119.070 0.073 0.000 2.353 332 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 332 H C 1.792 177.192 175.328 0.120 0.000 1.090 332 H CA 1.556 57.653 56.048 0.082 0.000 1.327 332 H CB -0.026 29.794 29.762 0.098 0.000 1.383 332 H HN -0.094 nan 8.280 nan 0.000 0.508 333 V N 0.456 120.433 119.914 0.105 0.000 2.379 333 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 333 V C 2.654 178.814 176.094 0.109 0.000 1.044 333 V CA 1.896 64.296 62.300 0.167 0.000 1.036 333 V CB -0.558 31.387 31.823 0.202 0.000 0.664 333 V HN 0.526 nan 8.190 nan 0.000 0.453 334 M N -0.512 119.109 119.600 0.035 0.000 2.213 334 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 334 M C 2.339 178.609 176.300 -0.051 0.000 1.062 334 M CA 2.062 57.355 55.300 -0.011 0.000 1.105 334 M CB -0.131 32.455 32.600 -0.024 0.000 1.385 334 M HN 0.397 nan 8.290 nan 0.000 0.417 335 S N -0.078 115.579 115.700 -0.072 0.000 2.387 335 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 335 S C 1.758 176.240 174.600 -0.197 0.000 1.026 335 S CA 1.720 59.853 58.200 -0.112 0.000 0.972 335 S CB -0.247 62.905 63.200 -0.079 0.000 0.814 335 S HN 0.706 nan 8.310 nan 0.000 0.477 336 E N -1.768 118.255 120.200 -0.295 0.000 2.318 336 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 336 E C 0.624 176.829 176.600 -0.659 0.000 0.998 336 E CA 0.562 56.651 56.400 -0.518 0.000 0.859 336 E CB 0.103 29.367 29.700 -0.725 0.000 0.812 336 E HN 0.741 nan 8.360 nan 0.000 0.492 337 Y N -1.173 119.071 120.300 -0.094 0.000 2.437 337 Y HA 0.339 4.889 4.550 -0.000 0.000 0.266 337 Y C 0.966 176.797 175.900 -0.114 0.000 1.077 337 Y CA 0.081 58.138 58.100 -0.071 0.000 1.235 337 Y CB 1.305 39.669 38.460 -0.161 0.000 1.303 337 Y HN 0.154 nan 8.280 nan 0.000 0.536 338 G N 1.617 110.421 108.800 0.006 0.000 2.642 338 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.231 338 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.231 338 G C -0.533 174.360 174.900 -0.013 0.000 1.338 338 G CA -0.266 44.815 45.100 -0.030 0.000 0.883 338 G HN 0.273 nan 8.290 nan 0.000 0.570 339 N N 0.901 119.614 118.700 0.022 0.000 2.555 339 N HA 0.376 5.116 4.740 -0.000 0.000 0.244 339 N C 1.192 176.765 175.510 0.106 0.000 1.114 339 N CA -0.149 52.946 53.050 0.075 0.000 0.963 339 N CB -0.155 38.457 38.487 0.209 0.000 1.276 339 N HN 0.470 nan 8.380 nan 0.000 0.510 340 M N 1.761 121.353 119.600 -0.013 0.000 2.631 340 M HA 0.039 4.518 4.480 -0.000 0.000 0.241 340 M C 1.046 177.314 176.300 -0.053 0.000 1.255 340 M CA -0.178 55.084 55.300 -0.063 0.000 0.983 340 M CB -0.472 31.991 32.600 -0.228 0.000 1.580 340 M HN 0.599 nan 8.290 nan 0.000 0.464 341 S N 0.937 116.657 115.700 0.032 0.000 3.938 341 S HA -0.315 4.155 4.470 -0.000 0.000 0.624 341 S C 1.506 176.072 174.600 -0.057 0.000 2.186 341 S CA 2.036 60.232 58.200 -0.006 0.000 4.144 341 S CB -1.310 61.781 63.200 -0.181 0.000 0.230 341 S HN 0.738 nan 8.310 nan 0.000 0.755 342 S N 1.738 117.324 115.700 -0.191 0.000 2.402 342 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 342 S C 2.050 176.502 174.600 -0.247 0.000 1.030 342 S CA 2.294 60.348 58.200 -0.244 0.000 1.003 342 S CB -1.214 61.828 63.200 -0.264 0.000 0.813 342 S HN 1.705 nan 8.310 nan 0.000 0.477 343 A N 0.674 123.405 122.820 -0.148 0.000 2.015 343 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 343 A C 2.452 180.011 177.584 -0.041 0.000 1.163 343 A CA 1.119 53.126 52.037 -0.050 0.000 0.646 343 A CB -1.549 17.505 19.000 0.089 0.000 0.806 343 A HN 0.719 nan 8.150 nan 0.000 0.448 344 C N -0.656 118.577 119.300 -0.111 0.000 2.349 344 C HA -0.220 4.240 4.460 -0.000 0.000 0.274 344 C C 2.807 177.792 174.990 -0.008 0.000 1.178 344 C CA 1.709 60.671 59.018 -0.093 0.000 1.769 344 C CB -1.610 26.117 27.740 -0.021 0.000 2.047 344 C HN 0.718 nan 8.230 nan 0.000 0.448 345 V N -0.441 119.429 119.914 -0.074 0.000 2.568 345 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 345 V C 2.240 178.346 176.094 0.021 0.000 1.072 345 V CA 2.526 64.790 62.300 -0.060 0.000 1.084 345 V CB -1.200 30.543 31.823 -0.132 0.000 0.676 345 V HN 0.601 nan 8.190 nan 0.000 0.469 346 H N -0.457 118.656 119.070 0.072 0.000 2.363 346 H HA 0.097 4.653 4.556 -0.000 0.000 0.301 346 H C 2.101 177.472 175.328 0.072 0.000 1.074 346 H CA 1.583 57.652 56.048 0.035 0.000 1.354 346 H CB -0.662 29.104 29.762 0.006 0.000 1.397 346 H HN 0.524 nan 8.280 nan 0.000 0.516 347 F N 0.779 120.737 119.950 0.014 0.000 2.171 347 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 347 F C 2.536 178.350 175.800 0.023 0.000 1.090 347 F CA 0.751 58.722 58.000 -0.048 0.000 1.293 347 F CB -0.571 38.307 39.000 -0.203 0.000 1.013 347 F HN 0.053 nan 8.300 nan 0.000 0.486 348 I N -0.771 119.941 120.570 0.236 0.000 2.315 348 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 348 I C 2.288 178.491 176.117 0.144 0.000 1.117 348 I CA 1.024 62.434 61.300 0.183 0.000 1.404 348 I CB -0.503 37.582 38.000 0.142 0.000 1.071 348 I HN 0.108 nan 8.210 nan 0.000 0.419 349 L N 0.400 121.677 121.223 0.090 0.000 2.046 349 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 349 L C 2.266 179.233 176.870 0.161 0.000 1.077 349 L CA 1.527 56.374 54.840 0.011 0.000 0.747 349 L CB -0.528 41.459 42.059 -0.120 0.000 0.896 349 L HN 0.269 nan 8.230 nan 0.000 0.432 350 D N -0.579 119.899 120.400 0.130 0.000 2.097 350 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 350 D C 2.135 178.513 176.300 0.129 0.000 0.989 350 D CA 1.167 55.233 54.000 0.109 0.000 0.827 350 D CB 0.100 40.902 40.800 0.003 0.000 0.966 350 D HN 0.124 nan 8.370 nan 0.000 0.456 351 Q N -0.129 119.766 119.800 0.159 0.000 2.096 351 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 351 Q C 1.987 178.075 176.000 0.146 0.000 0.982 351 Q CA 2.281 58.194 55.803 0.183 0.000 0.850 351 Q CB -0.846 28.051 28.738 0.265 0.000 0.901 351 Q HN 0.233 nan 8.270 nan 0.000 0.422 352 T N 1.103 115.754 114.554 0.162 0.000 2.652 352 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 352 T C 1.642 176.410 174.700 0.113 0.000 1.039 352 T CA 1.970 64.158 62.100 0.147 0.000 1.153 352 T CB -0.347 68.629 68.868 0.179 0.000 0.863 352 T HN 0.622 nan 8.240 nan 0.000 0.428 353 R N 1.454 122.054 120.500 0.167 0.000 2.081 353 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 353 R C 2.251 178.547 176.300 -0.007 0.000 1.131 353 R CA 1.362 57.474 56.100 0.021 0.000 0.960 353 R CB -0.292 29.994 30.300 -0.024 0.000 0.856 353 R HN 0.259 nan 8.270 nan 0.000 0.436 354 K N 0.746 121.166 120.400 0.033 0.000 2.057 354 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 354 K C 2.333 178.940 176.600 0.012 0.000 1.049 354 K CA 1.474 57.774 56.287 0.021 0.000 0.931 354 K CB -0.205 32.323 32.500 0.046 0.000 0.714 354 K HN 0.326 nan 8.250 nan 0.000 0.440 355 A N 0.876 123.710 122.820 0.023 0.000 1.969 355 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 355 A C 2.158 179.739 177.584 -0.006 0.000 1.169 355 A CA 1.673 53.714 52.037 0.007 0.000 0.635 355 A CB -0.379 18.628 19.000 0.012 0.000 0.810 355 A HN 0.162 nan 8.150 nan 0.000 0.445 356 S N -0.061 115.630 115.700 -0.015 0.000 2.355 356 S HA -0.080 4.389 4.470 -0.000 0.000 0.222 356 S C 1.823 176.398 174.600 -0.041 0.000 1.031 356 S CA 1.451 59.628 58.200 -0.038 0.000 0.993 356 S CB -0.424 62.730 63.200 -0.078 0.000 0.859 356 S HN 0.516 nan 8.310 nan 0.000 0.453 357 L N 1.217 122.414 121.223 -0.044 0.000 2.056 357 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 357 L C 2.570 179.425 176.870 -0.025 0.000 1.078 357 L CA 1.217 56.033 54.840 -0.041 0.000 0.749 357 L CB -0.504 41.530 42.059 -0.042 0.000 0.901 357 L HN 0.321 nan 8.230 nan 0.000 0.433 358 Q N -0.478 119.312 119.800 -0.017 0.000 2.369 358 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 358 Q C 1.186 177.180 176.000 -0.011 0.000 0.963 358 Q CA 0.650 56.447 55.803 -0.011 0.000 0.894 358 Q CB 0.032 28.767 28.738 -0.005 0.000 0.965 358 Q HN 0.445 nan 8.270 nan 0.000 0.475 359 N N -0.532 118.160 118.700 -0.012 0.000 2.236 359 N HA 0.075 4.815 4.740 -0.000 0.000 0.196 359 N C 0.460 175.964 175.510 -0.010 0.000 1.114 359 N CA 0.824 53.869 53.050 -0.009 0.000 0.859 359 N CB 1.299 39.782 38.487 -0.007 0.000 0.982 359 N HN 0.307 nan 8.380 nan 0.000 0.493 360 G N 0.880 109.671 108.800 -0.015 0.000 2.198 360 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.257 360 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.257 360 G C 0.243 175.133 174.900 -0.018 0.000 1.042 360 G CA 0.059 45.149 45.100 -0.016 0.000 0.791 360 G HN 0.344 nan 8.290 nan 0.000 0.502 361 C N 0.425 119.711 119.300 -0.023 0.000 2.656 361 C HA 0.529 4.989 4.460 -0.000 0.000 0.391 361 C C 2.337 177.307 174.990 -0.033 0.000 1.300 361 C CA 0.361 59.364 59.018 -0.024 0.000 2.302 361 C CB 1.229 28.951 27.740 -0.030 0.000 2.655 361 C HN 0.997 nan 8.230 nan 0.000 0.656 362 S N -0.021 115.663 115.700 -0.027 0.000 2.522 362 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 362 S C 0.510 175.082 174.600 -0.047 0.000 0.986 362 S CA 0.705 58.887 58.200 -0.029 0.000 0.929 362 S CB -0.493 62.699 63.200 -0.014 0.000 0.769 362 S HN 1.009 nan 8.310 nan 0.000 0.529 363 T N -2.073 112.440 114.554 -0.067 0.000 2.864 363 T HA 0.471 4.821 4.350 -0.000 0.000 0.299 363 T C 0.708 175.303 174.700 -0.175 0.000 1.166 363 T CA -0.049 61.985 62.100 -0.110 0.000 1.007 363 T CB 1.221 70.036 68.868 -0.087 0.000 1.219 363 T HN 0.100 nan 8.240 nan 0.000 0.506 364 T N -1.788 112.600 114.554 -0.276 0.000 3.098 364 T HA 0.198 4.548 4.350 -0.000 0.000 0.266 364 T C 1.352 175.811 174.700 -0.402 0.000 1.145 364 T CA 0.625 62.494 62.100 -0.384 0.000 1.092 364 T CB -0.554 67.905 68.868 -0.682 0.000 0.908 364 T HN 1.069 nan 8.240 nan 0.000 0.526 365 G N 1.183 109.713 108.800 -0.451 0.000 4.637 365 G HA2 0.396 4.356 3.960 -0.000 0.000 0.308 365 G HA3 0.396 4.356 3.960 -0.000 0.000 0.308 365 G C 0.013 174.734 174.900 -0.299 0.000 1.377 365 G CA -0.735 43.881 45.100 -0.806 0.000 1.176 365 G HN 0.271 nan 8.290 nan 0.000 0.601 366 E N -0.442 119.673 120.200 -0.142 0.000 2.539 366 E HA -0.279 4.071 4.350 -0.000 0.000 0.253 366 E C 1.506 178.112 176.600 0.010 0.000 1.145 366 E CA 1.177 57.565 56.400 -0.019 0.000 0.738 366 E CB -1.656 28.078 29.700 0.058 0.000 1.308 366 E HN 1.505 nan 8.360 nan 0.000 0.409 367 G N -0.919 107.870 108.800 -0.019 0.000 2.176 367 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 367 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 367 G C 0.327 175.254 174.900 0.045 0.000 0.979 367 G CA 0.516 45.621 45.100 0.008 0.000 0.641 367 G HN 0.269 nan 8.290 nan 0.000 0.530 368 L N -0.046 121.232 121.223 0.090 0.000 2.352 368 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 368 L C 1.504 178.492 176.870 0.196 0.000 1.034 368 L CA -0.372 54.566 54.840 0.164 0.000 0.806 368 L CB 1.433 43.652 42.059 0.266 0.000 1.244 368 L HN 0.251 nan 8.230 nan 0.000 0.447 369 E N 1.284 121.584 120.200 0.167 0.000 2.042 369 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 369 E C 0.202 176.933 176.600 0.220 0.000 0.974 369 E CA 0.698 57.187 56.400 0.147 0.000 0.806 369 E CB 0.388 30.130 29.700 0.070 0.000 0.769 369 E HN 0.392 nan 8.360 nan 0.000 0.451 370 M N 0.532 120.208 119.600 0.127 0.000 2.478 370 M HA 0.505 4.985 4.480 -0.000 0.000 0.327 370 M C 0.290 176.383 176.300 -0.345 0.000 1.187 370 M CA -0.473 54.814 55.300 -0.022 0.000 1.022 370 M CB 1.235 33.807 32.600 -0.047 0.000 1.629 370 M HN 0.173 nan 8.290 nan 0.000 0.461 371 G N 0.121 108.454 108.800 -0.779 0.000 2.695 371 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 371 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 371 G C -2.056 172.348 174.900 -0.827 0.000 1.410 371 G CA -0.571 43.566 45.100 -1.606 0.000 0.844 371 G HN 0.607 nan 8.290 nan 0.000 0.478 372 V N 0.405 119.789 119.914 -0.883 0.000 2.789 372 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 372 V C -1.226 174.460 176.094 -0.681 0.000 1.073 372 V CA -0.913 60.964 62.300 -0.706 0.000 0.921 372 V CB 1.693 33.044 31.823 -0.788 0.000 1.009 372 V HN 0.886 nan 8.190 nan 0.000 0.426 373 L N 6.041 126.898 121.223 -0.609 0.000 2.356 373 L HA 0.724 5.064 4.340 -0.000 0.000 0.277 373 L C -1.835 174.710 176.870 -0.542 0.000 0.996 373 L CA -0.315 54.279 54.840 -0.410 0.000 0.822 373 L CB 1.679 43.575 42.059 -0.271 0.000 1.256 373 L HN 0.633 nan 8.230 nan 0.000 0.413 374 F N 2.590 122.423 119.950 -0.195 0.000 2.495 374 F HA 0.743 5.269 4.527 -0.000 0.000 0.327 374 F C 0.705 176.198 175.800 -0.512 0.000 1.103 374 F CA -0.605 57.201 58.000 -0.323 0.000 0.949 374 F CB 2.257 41.054 39.000 -0.337 0.000 1.142 374 F HN 0.460 nan 8.300 nan 0.000 0.457 375 G N 2.800 111.451 108.800 -0.249 0.000 2.530 375 G HA2 0.651 4.611 3.960 -0.000 0.000 0.316 375 G HA3 0.651 4.611 3.960 -0.000 0.000 0.316 375 G C -1.848 172.930 174.900 -0.204 0.000 1.298 375 G CA -0.368 44.578 45.100 -0.256 0.000 0.948 375 G HN 0.274 nan 8.290 nan 0.000 0.486 376 F N 0.683 120.711 119.950 0.130 0.000 2.546 376 F HA 0.898 5.425 4.527 -0.000 0.000 0.320 376 F C 0.697 176.582 175.800 0.142 0.000 1.076 376 F CA -0.868 57.220 58.000 0.147 0.000 0.928 376 F CB 2.501 41.610 39.000 0.181 0.000 1.189 376 F HN 0.841 nan 8.300 nan 0.000 0.465 377 G N 0.782 109.853 108.800 0.451 0.000 2.427 377 G HA2 0.498 4.458 3.960 -0.000 0.000 0.306 377 G HA3 0.498 4.458 3.960 -0.000 0.000 0.306 377 G C -3.395 171.742 174.900 0.395 0.000 1.280 377 G CA -1.203 44.157 45.100 0.435 0.000 0.837 377 G HN 0.256 nan 8.290 nan 0.000 0.482 378 P HA 0.313 nan 4.420 nan 0.000 0.263 378 P C 0.785 178.216 177.300 0.218 0.000 1.175 378 P CA 1.925 65.176 63.100 0.252 0.000 0.761 378 P CB 1.040 32.864 31.700 0.208 0.000 0.794 379 G N 2.643 111.510 108.800 0.112 0.000 4.399 379 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.158 379 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.158 379 G C -0.486 174.429 174.900 0.025 0.000 1.911 379 G CA -0.459 44.666 45.100 0.041 0.000 0.926 379 G HN 0.571 nan 8.290 nan 0.000 0.292 380 L N 3.116 124.352 121.223 0.022 0.000 2.410 380 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 380 L C -0.239 176.621 176.870 -0.017 0.000 1.144 380 L CA 0.124 54.984 54.840 0.032 0.000 0.863 380 L CB 1.133 43.207 42.059 0.024 0.000 1.140 380 L HN 0.303 nan 8.230 nan 0.000 0.463 381 T N 6.323 120.846 114.554 -0.051 0.000 2.829 381 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 381 T C -0.212 174.421 174.700 -0.112 0.000 0.990 381 T CA -0.253 61.698 62.100 -0.250 0.000 1.028 381 T CB 1.193 69.555 68.868 -0.842 0.000 0.951 381 T HN 0.386 nan 8.240 nan 0.000 0.460 382 I N 2.616 123.147 120.570 -0.065 0.000 2.447 382 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 382 I C -0.078 176.072 176.117 0.056 0.000 1.023 382 I CA -0.842 60.548 61.300 0.149 0.000 1.083 382 I CB 1.823 39.972 38.000 0.248 0.000 1.245 382 I HN 0.400 nan 8.210 nan 0.000 0.434 383 E N 4.770 125.016 120.200 0.076 0.000 2.156 383 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 383 E C -0.849 175.768 176.600 0.028 0.000 0.965 383 E CA -0.373 56.030 56.400 0.004 0.000 0.789 383 E CB 2.275 31.977 29.700 0.003 0.000 1.098 383 E HN 0.432 nan 8.360 nan 0.000 0.397 384 T N 1.837 116.358 114.554 -0.055 0.000 2.779 384 T HA 0.427 4.777 4.350 -0.000 0.000 0.280 384 T C -0.303 174.244 174.700 -0.256 0.000 0.987 384 T CA -0.540 61.438 62.100 -0.202 0.000 0.966 384 T CB 1.241 70.107 68.868 -0.002 0.000 0.933 384 T HN 0.083 nan 8.240 nan 0.000 0.442 385 V N 3.904 123.603 119.914 -0.359 0.000 2.482 385 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 385 V C -0.175 175.745 176.094 -0.290 0.000 1.026 385 V CA -0.865 61.277 62.300 -0.262 0.000 0.856 385 V CB 1.894 33.578 31.823 -0.232 0.000 1.001 385 V HN 0.714 nan 8.190 nan 0.000 0.424 386 V N 6.834 126.639 119.914 -0.181 0.000 2.432 386 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 386 V C 0.002 175.948 176.094 -0.247 0.000 1.043 386 V CA -0.163 61.973 62.300 -0.273 0.000 0.925 386 V CB 1.297 32.949 31.823 -0.286 0.000 0.985 386 V HN 0.621 nan 8.190 nan 0.000 0.466 387 L N 4.652 125.713 121.223 -0.271 0.000 2.319 387 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 387 L C -0.228 176.602 176.870 -0.066 0.000 1.011 387 L CA -0.753 54.002 54.840 -0.141 0.000 0.818 387 L CB 2.070 44.100 42.059 -0.048 0.000 1.316 387 L HN 0.512 nan 8.230 nan 0.000 0.432 388 K N 0.867 121.299 120.400 0.053 0.000 2.345 388 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 388 K C -0.335 176.424 176.600 0.265 0.000 0.934 388 K CA -0.474 55.863 56.287 0.083 0.000 0.801 388 K CB 1.861 34.294 32.500 -0.111 0.000 1.137 388 K HN 0.750 nan 8.250 nan 0.000 0.424 389 S N 1.378 117.255 115.700 0.294 0.000 2.640 389 S HA 0.428 4.898 4.470 -0.000 0.000 0.262 389 S C -0.126 174.438 174.600 -0.060 0.000 1.232 389 S CA -0.698 57.546 58.200 0.073 0.000 0.988 389 S CB 1.133 64.292 63.200 -0.067 0.000 1.034 389 S HN 0.275 nan 8.310 nan 0.000 0.569 390 V N 1.995 121.792 119.914 -0.195 0.000 2.604 390 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 390 V C -2.578 173.438 176.094 -0.130 0.000 1.043 390 V CA -2.130 60.081 62.300 -0.147 0.000 0.888 390 V CB 1.390 33.099 31.823 -0.190 0.000 0.995 390 V HN 0.762 nan 8.190 nan 0.000 0.429 391 P HA 0.279 nan 4.420 nan 0.000 0.268 391 P C -0.502 176.755 177.300 -0.073 0.000 1.205 391 P CA 0.347 63.410 63.100 -0.061 0.000 0.771 391 P CB 0.618 32.298 31.700 -0.034 0.000 0.858 392 I N 0.000 120.529 120.570 -0.068 0.000 2.984 392 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 392 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 392 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 392 I HN 0.000 nan 8.210 nan 0.000 0.494