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 1nlu_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTAKGHNPTE FPTIYDASSA PTAANTTVGI ITIGGVSQTL QDLQQFTSAN DATA SEQUENCE GLASVNTQTI QTGSSNGDYS DDQQGQGEWD LDSQSIVGSA GGAVQQLLFY DATA SEQUENCE MADQSASGNT GLTQAFNQAV SDNVAKVINV SLGWcEADAN ADGTLQAEDR DATA SEQUENCE IFATAAAQGQ TFSVSSGDEG VYEcNNRGYP DGSTYSVSWP ASSPNVIAVG DATA SEQUENCE GTTLYTTSAG AYSNETVWNE GLDSNGKLWA TGGGYSVYES KPSWQSVVSG DATA SEQUENCE TPGRRLLPDI SFDAAQGTGA LIYNYGQLQQ IGGTSLASPI FVGLWARLQS DATA SEQUENCE ANSNSLGFPA ASFYSAISST PSLVHDVKSG NNGYGGYGYN AGTGWDYPTG DATA SEQUENCE WGSLDIAKLS AYIRSNGF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.978 174.900 0.130 0.000 0.946 3 G CA 0.000 45.121 45.100 0.036 0.000 0.502 4 T N 0.230 114.891 114.554 0.178 0.000 2.887 4 T HA 0.721 5.069 4.350 -0.003 0.000 0.288 4 T C 0.134 174.925 174.700 0.151 0.000 1.021 4 T CA 0.197 62.399 62.100 0.170 0.000 1.000 4 T CB 1.703 70.611 68.868 0.066 0.000 1.034 4 T HN 1.309 nan 8.240 nan 0.000 0.467 5 A N 3.746 126.614 122.820 0.080 0.000 2.252 5 A HA 0.722 5.040 4.320 -0.003 0.000 0.309 5 A C -0.019 177.512 177.584 -0.090 0.000 1.285 5 A CA -0.478 51.488 52.037 -0.118 0.000 0.900 5 A CB 0.001 18.912 19.000 -0.148 0.000 1.157 5 A HN 0.840 nan 8.150 nan 0.000 0.536 6 K N 1.666 121.982 120.400 -0.140 0.000 2.578 6 K HA 0.685 5.003 4.320 -0.003 0.000 0.287 6 K C 0.105 176.468 176.600 -0.395 0.000 1.010 6 K CA -0.589 55.558 56.287 -0.233 0.000 0.889 6 K CB 0.834 33.181 32.500 -0.254 0.000 1.514 6 K HN 0.670 nan 8.250 nan 0.000 0.424 7 G N 0.401 108.989 108.800 -0.354 0.000 2.606 7 G HA2 0.362 4.321 3.960 -0.003 0.000 0.252 7 G HA3 0.362 4.321 3.960 -0.003 0.000 0.252 7 G C -0.817 173.700 174.900 -0.637 0.000 1.206 7 G CA -0.302 44.596 45.100 -0.336 0.000 0.861 7 G HN 0.543 nan 8.290 nan 0.000 0.561 8 H N 0.246 119.250 119.070 -0.110 0.000 2.771 8 H HA 0.196 4.750 4.556 -0.003 0.000 0.361 8 H C -0.373 174.813 175.328 -0.235 0.000 1.108 8 H CA -0.836 55.090 56.048 -0.205 0.000 1.201 8 H CB 1.946 31.503 29.762 -0.340 0.000 1.681 8 H HN 0.483 nan 8.280 nan 0.000 0.534 9 N N 3.209 121.846 118.700 -0.105 0.000 2.454 9 N HA -0.014 4.725 4.740 -0.003 0.000 0.260 9 N C -1.731 173.661 175.510 -0.197 0.000 1.218 9 N CA -1.276 51.727 53.050 -0.078 0.000 0.904 9 N CB 1.111 39.581 38.487 -0.028 0.000 1.065 9 N HN 0.284 nan 8.380 nan 0.000 0.462 10 P HA -0.130 nan 4.420 nan 0.000 0.218 10 P C 0.969 178.290 177.300 0.034 0.000 1.146 10 P CA 1.539 64.627 63.100 -0.020 0.000 0.813 10 P CB -0.080 31.754 31.700 0.222 0.000 0.778 11 T N -3.618 111.000 114.554 0.108 0.000 3.051 11 T HA -0.094 4.254 4.350 -0.003 0.000 0.269 11 T C 1.483 176.177 174.700 -0.010 0.000 1.127 11 T CA 0.922 63.075 62.100 0.087 0.000 1.107 11 T CB -0.727 68.175 68.868 0.056 0.000 0.898 11 T HN 0.263 nan 8.240 nan 0.000 0.517 12 E N -0.046 120.059 120.200 -0.157 0.000 2.371 12 E HA 0.136 4.484 4.350 -0.003 0.000 0.194 12 E C 1.309 177.829 176.600 -0.133 0.000 1.012 12 E CA 0.290 56.588 56.400 -0.170 0.000 0.860 12 E CB -0.233 29.333 29.700 -0.223 0.000 0.811 12 E HN 0.636 nan 8.360 nan 0.000 0.502 13 F N 0.855 120.851 119.950 0.078 0.000 2.216 13 F HA -0.104 4.421 4.527 -0.003 0.000 0.300 13 F C -0.687 175.205 175.800 0.154 0.000 1.085 13 F CA 0.439 58.515 58.000 0.126 0.000 1.326 13 F CB -1.041 38.067 39.000 0.180 0.000 1.027 13 F HN 0.098 nan 8.300 nan 0.000 0.497 14 P HA -0.171 nan 4.420 nan 0.000 0.215 14 P C 1.689 179.079 177.300 0.150 0.000 1.153 14 P CA 2.440 65.656 63.100 0.194 0.000 0.853 14 P CB -0.378 31.398 31.700 0.126 0.000 0.788 15 T N -2.657 111.952 114.554 0.093 0.000 2.777 15 T HA -0.104 4.244 4.350 -0.003 0.000 0.266 15 T C 1.848 176.578 174.700 0.050 0.000 1.040 15 T CA 1.045 63.181 62.100 0.059 0.000 1.141 15 T CB -1.405 67.479 68.868 0.027 0.000 0.868 15 T HN 0.007 nan 8.240 nan 0.000 0.444 16 I N -0.285 120.290 120.570 0.009 0.000 2.286 16 I HA -0.097 4.071 4.170 -0.003 0.000 0.248 16 I C 1.525 177.545 176.117 -0.161 0.000 1.115 16 I CA 1.419 62.646 61.300 -0.122 0.000 1.392 16 I CB -0.281 37.548 38.000 -0.285 0.000 1.065 16 I HN 0.243 nan 8.210 nan 0.000 0.418 17 Y N -0.118 120.322 120.300 0.232 0.000 2.625 17 Y HA 0.113 4.661 4.550 -0.003 0.000 0.285 17 Y C 0.294 176.286 175.900 0.152 0.000 1.168 17 Y CA -0.386 57.850 58.100 0.226 0.000 1.250 17 Y CB 0.064 38.700 38.460 0.293 0.000 1.130 17 Y HN 0.096 nan 8.280 nan 0.000 0.526 18 D N 0.423 120.940 120.400 0.195 0.000 2.746 18 D HA -0.213 4.426 4.640 -0.003 0.000 0.236 18 D C 0.570 176.941 176.300 0.118 0.000 1.129 18 D CA 0.766 54.843 54.000 0.128 0.000 0.691 18 D CB -0.854 40.005 40.800 0.097 0.000 1.077 18 D HN 0.439 nan 8.370 nan 0.000 0.432 19 A N -0.780 122.117 122.820 0.129 0.000 2.431 19 A HA 0.347 4.665 4.320 -0.003 0.000 0.239 19 A C 2.080 179.704 177.584 0.068 0.000 1.230 19 A CA 0.638 52.734 52.037 0.099 0.000 0.928 19 A CB 0.354 19.424 19.000 0.118 0.000 1.006 19 A HN 0.215 nan 8.150 nan 0.000 0.520 20 S N 0.830 116.568 115.700 0.064 0.000 2.419 20 S HA -0.134 4.334 4.470 -0.003 0.000 0.233 20 S C 2.084 176.702 174.600 0.030 0.000 1.016 20 S CA 1.695 59.922 58.200 0.045 0.000 0.974 20 S CB -0.180 63.044 63.200 0.041 0.000 0.786 20 S HN 0.876 nan 8.310 nan 0.000 0.492 21 S N 0.832 116.549 115.700 0.027 0.000 2.593 21 S HA 0.490 4.959 4.470 -0.003 0.000 0.217 21 S C 0.613 175.217 174.600 0.007 0.000 0.966 21 S CA -0.038 58.171 58.200 0.015 0.000 0.914 21 S CB -0.098 63.111 63.200 0.015 0.000 0.776 21 S HN 0.425 nan 8.310 nan 0.000 0.523 22 A N 2.567 125.392 122.820 0.009 0.000 2.304 22 A HA 0.704 5.022 4.320 -0.003 0.000 0.271 22 A C -2.399 175.178 177.584 -0.013 0.000 1.091 22 A CA -1.729 50.304 52.037 -0.006 0.000 0.812 22 A CB -0.349 18.649 19.000 -0.005 0.000 1.056 22 A HN 0.322 nan 8.150 nan 0.000 0.489 23 P HA 0.206 nan 4.420 nan 0.000 0.270 23 P C 0.484 177.767 177.300 -0.029 0.000 1.223 23 P CA -0.040 63.042 63.100 -0.030 0.000 0.785 23 P CB 0.210 31.883 31.700 -0.045 0.000 0.923 24 T N -2.357 112.184 114.554 -0.022 0.000 2.726 24 T HA 0.313 4.661 4.350 -0.003 0.000 0.294 24 T C 0.986 175.660 174.700 -0.042 0.000 1.013 24 T CA -0.149 61.939 62.100 -0.020 0.000 0.996 24 T CB 0.065 68.929 68.868 -0.007 0.000 1.016 24 T HN 0.347 nan 8.240 nan 0.000 0.529 25 A N 0.004 122.798 122.820 -0.043 0.000 2.359 25 A HA 0.576 4.894 4.320 -0.003 0.000 0.240 25 A C 2.189 179.742 177.584 -0.051 0.000 1.306 25 A CA 0.361 52.358 52.037 -0.065 0.000 0.898 25 A CB -1.400 17.555 19.000 -0.073 0.000 0.956 25 A HN 1.166 nan 8.150 nan 0.000 0.497 26 A N 0.343 123.141 122.820 -0.036 0.000 2.131 26 A HA -0.141 4.178 4.320 -0.003 0.000 0.220 26 A C 1.484 179.047 177.584 -0.036 0.000 1.158 26 A CA 1.461 53.482 52.037 -0.028 0.000 0.665 26 A CB -0.271 18.716 19.000 -0.021 0.000 0.795 26 A HN 0.489 nan 8.150 nan 0.000 0.460 27 N N -0.419 118.251 118.700 -0.049 0.000 2.235 27 N HA 0.089 4.827 4.740 -0.003 0.000 0.209 27 N C -0.765 174.707 175.510 -0.062 0.000 1.122 27 N CA 0.348 53.367 53.050 -0.051 0.000 0.845 27 N CB 0.618 39.073 38.487 -0.054 0.000 1.004 27 N HN 0.261 nan 8.380 nan 0.000 0.499 28 T N -0.059 114.453 114.554 -0.070 0.000 2.848 28 T HA 0.326 4.674 4.350 -0.003 0.000 0.285 28 T C -0.069 174.592 174.700 -0.065 0.000 0.995 28 T CA -0.376 61.675 62.100 -0.081 0.000 0.970 28 T CB 2.325 71.119 68.868 -0.123 0.000 0.976 28 T HN -0.185 nan 8.240 nan 0.000 0.441 29 T N 2.812 117.334 114.554 -0.053 0.000 2.806 29 T HA 0.538 4.886 4.350 -0.003 0.000 0.290 29 T C -0.133 174.537 174.700 -0.050 0.000 0.966 29 T CA -0.405 61.670 62.100 -0.043 0.000 1.060 29 T CB 0.719 69.574 68.868 -0.022 0.000 0.927 29 T HN 0.315 nan 8.240 nan 0.000 0.485 30 V N 2.449 122.325 119.914 -0.063 0.000 2.555 30 V HA 0.788 4.906 4.120 -0.003 0.000 0.302 30 V C 0.615 176.659 176.094 -0.083 0.000 1.038 30 V CA -0.787 61.467 62.300 -0.077 0.000 0.887 30 V CB 2.047 33.814 31.823 -0.093 0.000 0.991 30 V HN 1.013 nan 8.190 nan 0.000 0.434 31 G N 3.400 112.171 108.800 -0.048 0.000 2.454 31 G HA2 0.808 4.767 3.960 -0.003 0.000 0.329 31 G HA3 0.808 4.767 3.960 -0.003 0.000 0.329 31 G C -1.168 173.707 174.900 -0.042 0.000 1.177 31 G CA -0.607 44.505 45.100 0.020 0.000 0.951 31 G HN 0.591 nan 8.290 nan 0.000 0.485 32 I N 1.565 122.097 120.570 -0.064 0.000 2.466 32 I HA 0.262 4.430 4.170 -0.003 0.000 0.289 32 I C -0.550 175.637 176.117 0.117 0.000 1.026 32 I CA -0.837 60.454 61.300 -0.015 0.000 1.078 32 I CB 2.178 40.076 38.000 -0.169 0.000 1.249 32 I HN 0.118 nan 8.210 nan 0.000 0.429 33 I N 5.229 125.918 120.570 0.198 0.000 2.416 33 I HA 0.246 4.414 4.170 -0.003 0.000 0.288 33 I C 0.686 176.776 176.117 -0.045 0.000 1.051 33 I CA 0.210 61.609 61.300 0.164 0.000 1.375 33 I CB 0.981 39.151 38.000 0.284 0.000 1.407 33 I HN 0.639 nan 8.210 nan 0.000 0.516 34 T N 4.669 119.052 114.554 -0.286 0.000 2.916 34 T HA 0.711 5.060 4.350 -0.003 0.000 0.292 34 T C -0.348 174.062 174.700 -0.482 0.000 1.064 34 T CA -0.803 60.709 62.100 -0.978 0.000 1.011 34 T CB 2.186 70.177 68.868 -1.461 0.000 1.152 34 T HN 0.294 nan 8.240 nan 0.000 0.510 35 I N 2.130 122.492 120.570 -0.347 0.000 2.328 35 I HA 0.558 4.726 4.170 -0.003 0.000 0.287 35 I C 1.173 177.350 176.117 0.100 0.000 1.012 35 I CA -0.104 61.228 61.300 0.054 0.000 1.195 35 I CB 0.451 38.607 38.000 0.260 0.000 1.350 35 I HN 1.296 nan 8.210 nan 0.000 0.464 36 G N 4.711 113.538 108.800 0.046 0.000 2.693 36 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.226 36 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.226 36 G C 0.052 174.982 174.900 0.050 0.000 1.354 36 G CA -0.391 44.762 45.100 0.088 0.000 0.873 36 G HN 0.915 nan 8.290 nan 0.000 0.562 37 G N -1.942 106.915 108.800 0.096 0.000 2.580 37 G HA2 0.674 4.632 3.960 -0.003 0.000 0.278 37 G HA3 0.674 4.632 3.960 -0.003 0.000 0.278 37 G C 0.913 175.803 174.900 -0.017 0.000 1.212 37 G CA 0.902 46.021 45.100 0.032 0.000 0.939 37 G HN 2.144 nan 8.290 nan 0.000 0.513 38 V N -2.711 117.133 119.914 -0.117 0.000 3.017 38 V HA 0.301 4.419 4.120 -0.003 0.000 0.354 38 V C 1.271 177.253 176.094 -0.188 0.000 1.389 38 V CA 0.392 62.581 62.300 -0.186 0.000 1.163 38 V CB 0.028 31.504 31.823 -0.580 0.000 1.178 38 V HN 0.458 nan 8.190 nan 0.000 0.547 39 S N 0.979 116.619 115.700 -0.099 0.000 2.356 39 S HA -0.211 4.257 4.470 -0.003 0.000 0.223 39 S C 1.770 176.299 174.600 -0.117 0.000 1.032 39 S CA 2.410 60.550 58.200 -0.100 0.000 1.005 39 S CB -0.153 63.020 63.200 -0.045 0.000 0.867 39 S HN 0.725 nan 8.310 nan 0.000 0.449 40 Q N 1.258 120.978 119.800 -0.133 0.000 2.119 40 Q HA -0.049 4.289 4.340 -0.003 0.000 0.201 40 Q C 2.006 177.876 176.000 -0.218 0.000 0.972 40 Q CA 1.820 57.471 55.803 -0.254 0.000 0.847 40 Q CB -0.961 27.421 28.738 -0.594 0.000 0.903 40 Q HN 0.427 nan 8.270 nan 0.000 0.433 41 T N 0.752 115.218 114.554 -0.147 0.000 2.759 41 T HA -0.109 4.239 4.350 -0.003 0.000 0.269 41 T C 1.569 176.211 174.700 -0.096 0.000 1.042 41 T CA 1.362 63.415 62.100 -0.077 0.000 1.140 41 T CB -0.212 68.661 68.868 0.008 0.000 0.864 41 T HN 0.254 nan 8.240 nan 0.000 0.455 42 L N 0.723 121.847 121.223 -0.165 0.000 2.141 42 L HA -0.088 4.250 4.340 -0.003 0.000 0.209 42 L C 2.941 179.775 176.870 -0.059 0.000 1.094 42 L CA 0.890 55.657 54.840 -0.121 0.000 0.763 42 L CB -0.463 41.499 42.059 -0.162 0.000 0.908 42 L HN 0.208 nan 8.230 nan 0.000 0.437 43 Q N -0.158 119.597 119.800 -0.076 0.000 2.083 43 Q HA -0.160 4.178 4.340 -0.003 0.000 0.198 43 Q C 1.724 177.696 176.000 -0.046 0.000 0.969 43 Q CA 1.217 56.984 55.803 -0.059 0.000 0.838 43 Q CB -0.267 28.428 28.738 -0.072 0.000 0.900 43 Q HN 0.508 nan 8.270 nan 0.000 0.436 44 D N 0.728 121.102 120.400 -0.042 0.000 2.178 44 D HA -0.120 4.518 4.640 -0.003 0.000 0.201 44 D C 1.969 178.315 176.300 0.077 0.000 0.980 44 D CA 0.475 54.483 54.000 0.013 0.000 0.842 44 D CB -0.051 40.770 40.800 0.035 0.000 0.948 44 D HN 0.099 nan 8.370 nan 0.000 0.472 45 L N 0.783 122.057 121.223 0.084 0.000 2.109 45 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 45 L C 2.243 179.216 176.870 0.172 0.000 1.086 45 L CA 1.569 56.511 54.840 0.170 0.000 0.760 45 L CB -0.538 41.615 42.059 0.157 0.000 0.910 45 L HN -0.137 nan 8.230 nan 0.000 0.437 46 Q N -0.491 119.348 119.800 0.065 0.000 2.084 46 Q HA -0.277 4.062 4.340 -0.003 0.000 0.202 46 Q C 2.298 178.278 176.000 -0.034 0.000 0.978 46 Q CA 2.178 57.993 55.803 0.020 0.000 0.844 46 Q CB -0.362 28.369 28.738 -0.011 0.000 0.898 46 Q HN 0.681 nan 8.270 nan 0.000 0.426 47 Q N -1.065 118.679 119.800 -0.092 0.000 2.084 47 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 47 Q C 1.857 177.672 176.000 -0.309 0.000 0.978 47 Q CA 1.661 57.299 55.803 -0.274 0.000 0.844 47 Q CB -0.356 28.128 28.738 -0.423 0.000 0.898 47 Q HN 0.526 nan 8.270 nan 0.000 0.426 48 F N 1.323 121.132 119.950 -0.234 0.000 2.069 48 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 48 F C 2.417 178.231 175.800 0.022 0.000 1.113 48 F CA 2.374 60.383 58.000 0.015 0.000 1.214 48 F CB -0.889 38.216 39.000 0.175 0.000 0.978 48 F HN 0.242 nan 8.300 nan 0.000 0.474 49 T N -2.498 112.004 114.554 -0.087 0.000 2.821 49 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 49 T C 2.148 176.728 174.700 -0.201 0.000 1.046 49 T CA 1.490 63.454 62.100 -0.227 0.000 1.139 49 T CB -0.958 67.906 68.868 -0.007 0.000 0.871 49 T HN 0.275 nan 8.240 nan 0.000 0.454 50 S N 1.966 117.586 115.700 -0.134 0.000 2.368 50 S HA 0.137 4.605 4.470 -0.003 0.000 0.224 50 S C 2.649 177.170 174.600 -0.132 0.000 1.029 50 S CA 0.926 59.057 58.200 -0.115 0.000 0.988 50 S CB -0.832 62.311 63.200 -0.095 0.000 0.838 50 S HN 0.760 nan 8.310 nan 0.000 0.462 51 A N 2.342 125.065 122.820 -0.162 0.000 1.933 51 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 51 A C 1.727 179.246 177.584 -0.108 0.000 1.175 51 A CA 1.222 53.195 52.037 -0.108 0.000 0.628 51 A CB -0.433 18.534 19.000 -0.055 0.000 0.814 51 A HN 0.456 nan 8.150 nan 0.000 0.444 52 N N -0.656 117.920 118.700 -0.207 0.000 2.383 52 N HA 0.107 4.845 4.740 -0.003 0.000 0.192 52 N C 0.998 176.415 175.510 -0.155 0.000 1.141 52 N CA 0.873 53.798 53.050 -0.209 0.000 0.851 52 N CB 0.286 38.535 38.487 -0.398 0.000 0.976 52 N HN 0.616 nan 8.380 nan 0.000 0.465 53 G N 1.128 109.851 108.800 -0.127 0.000 2.160 53 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.251 53 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.251 53 G C -0.032 174.817 174.900 -0.085 0.000 1.008 53 G CA 0.116 45.164 45.100 -0.087 0.000 0.724 53 G HN 0.250 nan 8.290 nan 0.000 0.514 54 L N 0.026 121.182 121.223 -0.111 0.000 2.360 54 L HA 0.743 5.081 4.340 -0.003 0.000 0.271 54 L C 1.257 178.097 176.870 -0.050 0.000 1.057 54 L CA -0.642 54.150 54.840 -0.080 0.000 0.803 54 L CB 1.288 43.285 42.059 -0.102 0.000 1.207 54 L HN 0.297 nan 8.230 nan 0.000 0.445 55 A N 1.717 124.521 122.820 -0.026 0.000 2.507 55 A HA 0.227 4.545 4.320 -0.003 0.000 0.235 55 A C 0.422 178.006 177.584 0.000 0.000 1.070 55 A CA -0.081 51.948 52.037 -0.013 0.000 0.768 55 A CB 0.076 19.073 19.000 -0.006 0.000 1.011 55 A HN 0.695 nan 8.150 nan 0.000 0.502 56 S N -0.477 115.226 115.700 0.005 0.000 2.579 56 S HA 0.329 4.798 4.470 -0.003 0.000 0.275 56 S C 0.169 174.792 174.600 0.038 0.000 1.345 56 S CA -0.472 57.742 58.200 0.023 0.000 1.031 56 S CB 0.689 63.898 63.200 0.016 0.000 0.892 56 S HN 0.557 nan 8.310 nan 0.000 0.529 57 V N 3.929 123.882 119.914 0.065 0.000 2.465 57 V HA 0.213 4.332 4.120 -0.003 0.000 0.279 57 V C 0.521 176.651 176.094 0.059 0.000 1.045 57 V CA -0.903 61.440 62.300 0.070 0.000 0.938 57 V CB 1.229 33.118 31.823 0.110 0.000 0.986 57 V HN 0.778 nan 8.190 nan 0.000 0.467 58 N N 3.858 122.582 118.700 0.040 0.000 2.452 58 N HA 0.143 4.881 4.740 -0.003 0.000 0.266 58 N C -0.151 175.387 175.510 0.047 0.000 1.175 58 N CA 0.082 53.151 53.050 0.032 0.000 0.945 58 N CB 1.044 39.539 38.487 0.014 0.000 1.063 58 N HN 0.922 nan 8.380 nan 0.000 0.472 59 T N 0.688 115.282 114.554 0.066 0.000 2.924 59 T HA 0.582 4.931 4.350 -0.003 0.000 0.291 59 T C -0.415 174.327 174.700 0.070 0.000 1.045 59 T CA -0.871 61.299 62.100 0.116 0.000 1.015 59 T CB 1.863 70.862 68.868 0.217 0.000 1.103 59 T HN 0.479 nan 8.240 nan 0.000 0.496 60 Q N 0.583 120.432 119.800 0.082 0.000 2.389 60 Q HA 0.608 4.947 4.340 -0.003 0.000 0.277 60 Q C -0.992 175.030 176.000 0.036 0.000 1.082 60 Q CA -1.070 54.741 55.803 0.013 0.000 0.810 60 Q CB 2.649 31.357 28.738 -0.051 0.000 1.374 60 Q HN 0.959 nan 8.270 nan 0.000 0.422 61 T N -1.195 113.337 114.554 -0.037 0.000 2.856 61 T HA 0.809 5.158 4.350 -0.003 0.000 0.283 61 T C -0.458 174.150 174.700 -0.152 0.000 1.008 61 T CA -0.614 61.444 62.100 -0.071 0.000 0.997 61 T CB 0.750 69.551 68.868 -0.113 0.000 0.992 61 T HN 0.392 nan 8.240 nan 0.000 0.454 62 I N 2.119 122.571 120.570 -0.196 0.000 2.447 62 I HA 0.272 4.440 4.170 -0.003 0.000 0.287 62 I C 0.069 176.062 176.117 -0.207 0.000 1.023 62 I CA -0.646 60.534 61.300 -0.201 0.000 1.083 62 I CB 2.176 40.023 38.000 -0.256 0.000 1.245 62 I HN 0.627 nan 8.210 nan 0.000 0.434 63 Q N 3.969 123.576 119.800 -0.321 0.000 2.307 63 Q HA 0.142 4.481 4.340 -0.003 0.000 0.261 63 Q C 0.968 176.867 176.000 -0.168 0.000 1.051 63 Q CA -0.078 55.374 55.803 -0.586 0.000 0.911 63 Q CB 0.834 29.033 28.738 -0.898 0.000 1.227 63 Q HN 0.814 nan 8.270 nan 0.000 0.418 64 T N -1.211 113.369 114.554 0.044 0.000 3.065 64 T HA 0.162 4.510 4.350 -0.003 0.000 0.252 64 T C 0.871 175.662 174.700 0.152 0.000 1.099 64 T CA 0.308 62.486 62.100 0.130 0.000 1.063 64 T CB 0.409 69.380 68.868 0.172 0.000 0.948 64 T HN 0.509 nan 8.240 nan 0.000 0.506 65 G N 1.000 109.948 108.800 0.247 0.000 3.039 65 G HA2 0.484 4.442 3.960 -0.003 0.000 0.159 65 G HA3 0.484 4.442 3.960 -0.003 0.000 0.159 65 G C -0.489 174.528 174.900 0.196 0.000 1.284 65 G CA -0.494 44.728 45.100 0.204 0.000 0.996 65 G HN 0.298 nan 8.290 nan 0.000 0.592 66 S N -0.553 115.246 115.700 0.164 0.000 2.558 66 S HA 0.130 4.598 4.470 -0.003 0.000 0.288 66 S C 1.929 176.647 174.600 0.196 0.000 1.318 66 S CA 0.515 58.794 58.200 0.131 0.000 1.056 66 S CB 0.693 63.941 63.200 0.079 0.000 0.853 66 S HN 0.981 nan 8.310 nan 0.000 0.505 67 S N 3.832 119.608 115.700 0.127 0.000 2.469 67 S HA -0.052 4.416 4.470 -0.003 0.000 0.238 67 S C 0.956 175.644 174.600 0.146 0.000 0.998 67 S CA 0.717 58.986 58.200 0.114 0.000 0.957 67 S CB -0.348 62.885 63.200 0.054 0.000 0.764 67 S HN 0.777 nan 8.310 nan 0.000 0.514 68 N N 1.973 120.746 118.700 0.122 0.000 2.268 68 N HA 0.265 5.003 4.740 -0.003 0.000 0.204 68 N C 0.728 176.282 175.510 0.073 0.000 1.124 68 N CA 0.401 53.506 53.050 0.091 0.000 0.838 68 N CB 0.168 38.684 38.487 0.049 0.000 0.994 68 N HN 0.553 nan 8.380 nan 0.000 0.489 69 G N -0.057 108.814 108.800 0.117 0.000 2.621 69 G HA2 0.042 4.000 3.960 -0.003 0.000 0.271 69 G HA3 0.042 4.000 3.960 -0.003 0.000 0.271 69 G C -0.513 174.190 174.900 -0.328 0.000 1.236 69 G CA -0.211 44.798 45.100 -0.152 0.000 0.958 69 G HN 0.056 nan 8.290 nan 0.000 0.512 70 D N -0.747 119.357 120.400 -0.493 0.000 2.428 70 D HA 0.250 4.888 4.640 -0.003 0.000 0.221 70 D C -0.591 175.383 176.300 -0.544 0.000 1.123 70 D CA -0.487 53.309 54.000 -0.340 0.000 0.869 70 D CB 0.359 41.047 40.800 -0.187 0.000 1.032 70 D HN 0.286 nan 8.370 nan 0.000 0.506 71 Y N 1.417 121.721 120.300 0.006 0.000 2.681 71 Y HA 0.149 4.698 4.550 -0.001 0.000 0.267 71 Y C 1.277 177.181 175.900 0.007 0.000 1.166 71 Y CA -0.735 57.364 58.100 -0.001 0.000 1.209 71 Y CB -0.104 38.346 38.460 -0.017 0.000 1.161 71 Y HN 0.234 nan 8.280 nan 0.000 0.534 72 S N -0.971 114.782 115.700 0.088 0.000 2.576 72 S HA 0.020 4.489 4.470 -0.003 0.000 0.272 72 S C -0.156 174.505 174.600 0.102 0.000 1.352 72 S CA -0.848 57.402 58.200 0.083 0.000 1.021 72 S CB 0.746 63.980 63.200 0.057 0.000 0.887 72 S HN 0.167 nan 8.310 nan 0.000 0.542 73 D N 1.367 121.833 120.400 0.109 0.000 2.425 73 D HA 0.146 4.784 4.640 -0.003 0.000 0.247 73 D C -0.272 176.131 176.300 0.172 0.000 1.147 73 D CA 0.373 54.465 54.000 0.153 0.000 0.879 73 D CB 0.328 41.218 40.800 0.151 0.000 1.179 73 D HN 0.573 nan 8.370 nan 0.000 0.456 74 D N 1.929 122.467 120.400 0.230 0.000 2.277 74 D HA -0.017 4.621 4.640 -0.003 0.000 0.249 74 D C 0.801 177.220 176.300 0.199 0.000 1.134 74 D CA -0.224 53.895 54.000 0.198 0.000 0.863 74 D CB 1.167 42.102 40.800 0.223 0.000 1.143 74 D HN 0.395 nan 8.370 nan 0.000 0.458 75 Q N 3.101 122.997 119.800 0.160 0.000 2.020 75 Q HA -0.214 4.125 4.340 -0.003 0.000 0.202 75 Q C 1.681 177.768 176.000 0.144 0.000 0.982 75 Q CA 1.450 57.367 55.803 0.190 0.000 0.838 75 Q CB 0.216 28.979 28.738 0.043 0.000 0.899 75 Q HN 0.589 nan 8.270 nan 0.000 0.423 76 Q N -0.547 119.289 119.800 0.059 0.000 2.124 76 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 76 Q C 2.091 178.033 176.000 -0.096 0.000 0.977 76 Q CA 1.245 57.050 55.803 0.003 0.000 0.850 76 Q CB -0.362 28.378 28.738 0.003 0.000 0.901 76 Q HN 0.560 nan 8.270 nan 0.000 0.429 77 G N 1.469 110.214 108.800 -0.092 0.000 2.450 77 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.220 77 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.220 77 G C 1.453 175.846 174.900 -0.845 0.000 1.130 77 G CA 0.469 45.315 45.100 -0.423 0.000 0.760 77 G HN 0.198 nan 8.290 nan 0.000 0.557 78 Q N 0.586 120.252 119.800 -0.223 0.000 2.170 78 Q HA -0.066 4.273 4.340 -0.003 0.000 0.203 78 Q C 2.747 178.629 176.000 -0.197 0.000 0.976 78 Q CA 1.350 57.074 55.803 -0.131 0.000 0.858 78 Q CB -1.065 27.681 28.738 0.013 0.000 0.907 78 Q HN 0.454 nan 8.270 nan 0.000 0.433 79 G N 0.970 109.681 108.800 -0.149 0.000 2.440 79 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.218 79 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.218 79 G C 1.471 176.254 174.900 -0.195 0.000 1.154 79 G CA 1.146 46.181 45.100 -0.108 0.000 0.767 79 G HN 0.390 nan 8.290 nan 0.000 0.552 80 E N 0.410 120.352 120.200 -0.429 0.000 2.047 80 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 80 E C 2.215 178.707 176.600 -0.181 0.000 0.987 80 E CA 1.367 57.508 56.400 -0.432 0.000 0.799 80 E CB -0.487 28.705 29.700 -0.848 0.000 0.752 80 E HN 0.747 nan 8.360 nan 0.000 0.449 81 W N 0.614 121.985 121.300 0.119 0.000 2.467 81 W HA 0.003 4.661 4.660 -0.004 0.000 0.275 81 W C 1.818 178.417 176.519 0.134 0.000 1.239 81 W CA 0.000 57.442 57.345 0.162 0.000 1.266 81 W CB -0.078 29.486 29.460 0.173 0.000 1.112 81 W HN 0.018 nan 8.180 nan 0.000 0.576 82 D N 0.925 121.428 120.400 0.173 0.000 2.084 82 D HA -0.169 4.470 4.640 -0.003 0.000 0.196 82 D C 2.128 178.461 176.300 0.054 0.000 0.985 82 D CA 1.268 55.327 54.000 0.098 0.000 0.826 82 D CB -0.770 40.055 40.800 0.041 0.000 0.978 82 D HN 0.056 nan 8.370 nan 0.000 0.456 83 L N 1.393 122.634 121.223 0.031 0.000 2.013 83 L HA -0.196 4.142 4.340 -0.003 0.000 0.212 83 L C 1.396 178.287 176.870 0.036 0.000 1.073 83 L CA 1.934 56.782 54.840 0.014 0.000 0.753 83 L CB -0.555 41.505 42.059 0.001 0.000 0.890 83 L HN -0.131 nan 8.230 nan 0.000 0.432 84 D N -0.854 119.612 120.400 0.109 0.000 2.097 84 D HA -0.143 4.496 4.640 -0.003 0.000 0.197 84 D C 2.399 178.741 176.300 0.071 0.000 0.984 84 D CA 1.705 55.777 54.000 0.120 0.000 0.826 84 D CB -0.416 40.527 40.800 0.238 0.000 0.973 84 D HN 0.574 nan 8.370 nan 0.000 0.460 85 S N 0.548 116.322 115.700 0.123 0.000 2.355 85 S HA -0.191 4.277 4.470 -0.003 0.000 0.222 85 S C 1.974 176.527 174.600 -0.078 0.000 1.031 85 S CA 0.891 59.138 58.200 0.078 0.000 0.993 85 S CB -0.574 62.793 63.200 0.277 0.000 0.859 85 S HN 0.246 nan 8.310 nan 0.000 0.453 86 Q N 1.076 120.747 119.800 -0.216 0.000 2.119 86 Q HA 0.025 4.364 4.340 -0.003 0.000 0.201 86 Q C 2.449 178.202 176.000 -0.412 0.000 0.972 86 Q CA 1.563 56.946 55.803 -0.699 0.000 0.847 86 Q CB -0.273 27.982 28.738 -0.806 0.000 0.903 86 Q HN 0.602 nan 8.270 nan 0.000 0.433 87 S N 0.608 116.231 115.700 -0.130 0.000 2.387 87 S HA -0.053 4.415 4.470 -0.003 0.000 0.226 87 S C 1.927 176.538 174.600 0.019 0.000 1.026 87 S CA 0.702 58.917 58.200 0.024 0.000 0.972 87 S CB -0.088 63.127 63.200 0.025 0.000 0.814 87 S HN 0.262 nan 8.310 nan 0.000 0.477 88 I N 1.160 121.715 120.570 -0.024 0.000 2.142 88 I HA -0.156 4.013 4.170 -0.003 0.000 0.240 88 I C 2.174 178.302 176.117 0.018 0.000 1.078 88 I CA 1.009 62.295 61.300 -0.024 0.000 1.343 88 I CB -0.407 37.567 38.000 -0.042 0.000 1.046 88 I HN 0.138 nan 8.210 nan 0.000 0.405 89 V N 0.855 120.791 119.914 0.036 0.000 2.358 89 V HA -0.194 3.925 4.120 -0.003 0.000 0.246 89 V C 2.543 178.770 176.094 0.221 0.000 1.047 89 V CA 2.101 64.483 62.300 0.136 0.000 1.035 89 V CB -1.372 30.593 31.823 0.236 0.000 0.658 89 V HN 0.583 nan 8.190 nan 0.000 0.452 90 G N -0.499 108.464 108.800 0.272 0.000 2.421 90 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 90 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 90 G C 1.835 176.875 174.900 0.233 0.000 1.171 90 G CA 1.175 46.476 45.100 0.336 0.000 0.775 90 G HN 0.516 nan 8.290 nan 0.000 0.543 91 S N 1.021 116.845 115.700 0.208 0.000 2.402 91 S HA 0.042 4.510 4.470 -0.003 0.000 0.229 91 S C 2.560 177.210 174.600 0.083 0.000 1.021 91 S CA 0.943 59.239 58.200 0.160 0.000 0.974 91 S CB -0.231 62.996 63.200 0.046 0.000 0.800 91 S HN 0.564 nan 8.310 nan 0.000 0.484 92 A N 0.425 123.280 122.820 0.057 0.000 2.239 92 A HA 0.419 4.737 4.320 -0.003 0.000 0.209 92 A C 1.669 179.277 177.584 0.040 0.000 1.171 92 A CA 0.936 52.987 52.037 0.023 0.000 0.768 92 A CB -0.853 18.152 19.000 0.008 0.000 0.790 92 A HN 0.910 nan 8.150 nan 0.000 0.478 93 G N -2.925 105.919 108.800 0.074 0.000 2.141 93 G HA2 0.182 4.141 3.960 -0.003 0.000 0.231 93 G HA3 0.182 4.141 3.960 -0.003 0.000 0.231 93 G C 1.383 176.320 174.900 0.061 0.000 0.984 93 G CA 0.663 45.800 45.100 0.062 0.000 0.660 93 G HN 2.086 nan 8.290 nan 0.000 0.525 94 G N -1.938 106.918 108.800 0.093 0.000 2.175 94 G HA2 0.375 4.334 3.960 -0.003 0.000 0.244 94 G HA3 0.375 4.334 3.960 -0.003 0.000 0.244 94 G C 0.475 175.417 174.900 0.071 0.000 0.982 94 G CA 1.068 46.222 45.100 0.092 0.000 0.641 94 G HN 2.473 nan 8.290 nan 0.000 0.527 95 A N -1.039 121.813 122.820 0.053 0.000 2.488 95 A HA 0.986 5.304 4.320 -0.003 0.000 0.298 95 A C -0.333 177.261 177.584 0.017 0.000 1.044 95 A CA 0.022 52.079 52.037 0.033 0.000 0.693 95 A CB 2.063 21.071 19.000 0.014 0.000 1.272 95 A HN 1.925 nan 8.150 nan 0.000 0.402 96 V N 0.455 120.377 119.914 0.012 0.000 2.962 96 V HA 0.566 4.685 4.120 -0.003 0.000 0.313 96 V C 0.951 177.036 176.094 -0.014 0.000 1.099 96 V CA -0.328 61.965 62.300 -0.012 0.000 0.971 96 V CB 1.478 33.288 31.823 -0.020 0.000 1.028 96 V HN 1.089 nan 8.190 nan 0.000 0.430 97 Q N 1.285 121.069 119.800 -0.027 0.000 2.050 97 Q HA -0.050 4.288 4.340 -0.003 0.000 0.202 97 Q C 0.823 176.813 176.000 -0.017 0.000 0.980 97 Q CA 2.210 57.999 55.803 -0.023 0.000 0.840 97 Q CB 0.192 28.912 28.738 -0.030 0.000 0.898 97 Q HN 0.863 nan 8.270 nan 0.000 0.424 98 Q N -0.654 119.131 119.800 -0.024 0.000 2.426 98 Q HA 0.439 4.777 4.340 -0.003 0.000 0.278 98 Q C -2.277 173.693 176.000 -0.051 0.000 1.007 98 Q CA -0.636 55.153 55.803 -0.024 0.000 0.850 98 Q CB 1.569 30.292 28.738 -0.024 0.000 1.427 98 Q HN 0.231 nan 8.270 nan 0.000 0.391 99 L N 4.087 125.275 121.223 -0.058 0.000 2.298 99 L HA 0.543 4.882 4.340 -0.003 0.000 0.284 99 L C -1.768 174.968 176.870 -0.222 0.000 1.013 99 L CA -0.213 54.529 54.840 -0.164 0.000 0.824 99 L CB 1.333 43.307 42.059 -0.140 0.000 1.221 99 L HN 0.625 nan 8.230 nan 0.000 0.418 100 L N 5.478 126.519 121.223 -0.304 0.000 2.296 100 L HA 0.455 4.794 4.340 -0.003 0.000 0.286 100 L C -0.999 175.577 176.870 -0.490 0.000 1.023 100 L CA -0.392 54.246 54.840 -0.335 0.000 0.812 100 L CB 1.033 42.886 42.059 -0.343 0.000 1.223 100 L HN 0.445 nan 8.230 nan 0.000 0.421 101 F N 2.403 122.175 119.950 -0.296 0.000 2.334 101 F HA 0.316 4.841 4.527 -0.003 0.000 0.367 101 F C -0.170 175.436 175.800 -0.324 0.000 1.115 101 F CA -0.422 57.440 58.000 -0.230 0.000 1.116 101 F CB 0.489 39.376 39.000 -0.189 0.000 1.230 101 F HN 0.265 nan 8.300 nan 0.000 0.484 102 Y N 4.189 124.509 120.300 0.034 0.000 2.595 102 Y HA 0.325 4.873 4.550 -0.003 0.000 0.347 102 Y C 0.252 176.138 175.900 -0.024 0.000 1.025 102 Y CA -0.473 57.635 58.100 0.013 0.000 1.295 102 Y CB 0.277 38.761 38.460 0.039 0.000 1.147 102 Y HN 0.406 nan 8.280 nan 0.000 0.515 103 M N 3.459 123.100 119.600 0.068 0.000 2.120 103 M HA 0.424 4.902 4.480 -0.003 0.000 0.354 103 M C 0.251 176.649 176.300 0.164 0.000 1.287 103 M CA -0.510 54.820 55.300 0.050 0.000 1.103 103 M CB 0.874 33.513 32.600 0.065 0.000 1.623 103 M HN 0.625 nan 8.290 nan 0.000 0.471 104 A N 2.503 125.369 122.820 0.076 0.000 2.440 104 A HA 0.137 4.455 4.320 -0.003 0.000 0.251 104 A C -0.151 177.471 177.584 0.064 0.000 1.089 104 A CA -0.432 51.648 52.037 0.071 0.000 0.779 104 A CB 0.128 19.115 19.000 -0.021 0.000 1.022 104 A HN 0.773 nan 8.150 nan 0.000 0.492 105 D N 1.675 122.081 120.400 0.010 0.000 2.417 105 D HA 0.078 4.716 4.640 -0.003 0.000 0.250 105 D C 0.872 177.035 176.300 -0.229 0.000 1.166 105 D CA 0.468 54.262 54.000 -0.343 0.000 0.881 105 D CB 0.727 41.390 40.800 -0.228 0.000 1.164 105 D HN 0.549 nan 8.370 nan 0.000 0.467 106 Q N 1.479 121.125 119.800 -0.257 0.000 2.403 106 Q HA -0.007 4.331 4.340 -0.003 0.000 0.203 106 Q C 1.314 177.249 176.000 -0.109 0.000 0.932 106 Q CA 0.375 56.102 55.803 -0.126 0.000 0.945 106 Q CB 0.278 28.967 28.738 -0.083 0.000 1.045 106 Q HN 0.520 nan 8.270 nan 0.000 0.511 107 S N -1.039 114.576 115.700 -0.142 0.000 2.540 107 S HA 0.377 4.845 4.470 -0.003 0.000 0.218 107 S C 0.761 175.319 174.600 -0.071 0.000 0.977 107 S CA -0.348 57.795 58.200 -0.096 0.000 0.918 107 S CB 0.439 63.576 63.200 -0.105 0.000 0.806 107 S HN 0.229 nan 8.310 nan 0.000 0.496 108 A N 2.358 125.135 122.820 -0.072 0.000 2.351 108 A HA 0.627 4.945 4.320 -0.003 0.000 0.257 108 A C 0.666 178.231 177.584 -0.032 0.000 1.087 108 A CA -0.228 51.784 52.037 -0.042 0.000 0.798 108 A CB 0.178 19.158 19.000 -0.033 0.000 1.033 108 A HN 0.728 nan 8.150 nan 0.000 0.488 109 S N 1.315 117.004 115.700 -0.019 0.000 2.580 109 S HA 0.556 5.024 4.470 -0.003 0.000 0.274 109 S C 1.093 175.684 174.600 -0.016 0.000 1.329 109 S CA -0.062 58.128 58.200 -0.017 0.000 1.036 109 S CB 0.560 63.755 63.200 -0.010 0.000 0.919 109 S HN 2.542 nan 8.310 nan 0.000 0.515 110 G N 2.660 111.447 108.800 -0.022 0.000 2.634 110 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.309 110 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.309 110 G C 0.308 175.186 174.900 -0.036 0.000 1.265 110 G CA 0.461 45.547 45.100 -0.024 0.000 0.998 110 G HN 0.796 nan 8.290 nan 0.000 0.551 111 N N 1.588 120.284 118.700 -0.008 0.000 2.251 111 N HA 0.101 4.839 4.740 -0.003 0.000 0.217 111 N C 2.116 177.656 175.510 0.051 0.000 1.124 111 N CA 1.289 54.343 53.050 0.008 0.000 0.843 111 N CB 0.203 38.741 38.487 0.085 0.000 1.024 111 N HN 0.824 nan 8.380 nan 0.000 0.501 112 T N -3.016 111.556 114.554 0.030 0.000 2.915 112 T HA -0.046 4.302 4.350 -0.003 0.000 0.269 112 T C 2.052 176.766 174.700 0.023 0.000 1.071 112 T CA 1.171 63.294 62.100 0.037 0.000 1.132 112 T CB -0.351 68.532 68.868 0.025 0.000 0.878 112 T HN 0.133 nan 8.240 nan 0.000 0.479 113 G N 1.536 110.337 108.800 0.001 0.000 2.418 113 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.217 113 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.217 113 G C 1.412 176.296 174.900 -0.027 0.000 1.158 113 G CA 0.880 45.975 45.100 -0.009 0.000 0.771 113 G HN 0.463 nan 8.290 nan 0.000 0.545 114 L N 0.992 122.188 121.223 -0.046 0.000 2.046 114 L HA 0.008 4.346 4.340 -0.003 0.000 0.208 114 L C 2.936 179.669 176.870 -0.228 0.000 1.077 114 L CA 2.467 57.211 54.840 -0.161 0.000 0.747 114 L CB -0.982 41.045 42.059 -0.053 0.000 0.896 114 L HN 0.185 nan 8.230 nan 0.000 0.432 115 T N -0.532 114.041 114.554 0.032 0.000 2.720 115 T HA -0.251 4.097 4.350 -0.003 0.000 0.268 115 T C 1.767 176.510 174.700 0.072 0.000 1.037 115 T CA 1.933 64.121 62.100 0.146 0.000 1.144 115 T CB -0.230 68.730 68.868 0.153 0.000 0.864 115 T HN 0.515 nan 8.240 nan 0.000 0.444 116 Q N 0.643 120.463 119.800 0.034 0.000 2.224 116 Q HA 0.087 4.426 4.340 -0.003 0.000 0.203 116 Q C 2.651 178.678 176.000 0.044 0.000 0.970 116 Q CA 1.177 57.008 55.803 0.047 0.000 0.865 116 Q CB -0.289 28.482 28.738 0.055 0.000 0.922 116 Q HN 0.549 nan 8.270 nan 0.000 0.445 117 A N 0.679 123.488 122.820 -0.017 0.000 1.873 117 A HA -0.128 4.191 4.320 -0.003 0.000 0.215 117 A C 1.821 179.422 177.584 0.029 0.000 1.186 117 A CA 0.960 52.996 52.037 -0.002 0.000 0.616 117 A CB -0.835 18.113 19.000 -0.087 0.000 0.823 117 A HN 0.350 nan 8.150 nan 0.000 0.442 118 F N 0.072 120.074 119.950 0.087 0.000 2.095 118 F HA -0.253 4.273 4.527 -0.003 0.000 0.298 118 F C 2.418 178.209 175.800 -0.015 0.000 1.104 118 F CA 1.378 59.409 58.000 0.052 0.000 1.232 118 F CB -0.413 38.507 39.000 -0.134 0.000 0.987 118 F HN 0.311 nan 8.300 nan 0.000 0.475 119 N N 0.435 119.219 118.700 0.140 0.000 2.120 119 N HA -0.238 4.500 4.740 -0.003 0.000 0.188 119 N C 1.716 177.257 175.510 0.052 0.000 1.024 119 N CA 1.294 54.381 53.050 0.063 0.000 0.852 119 N CB -0.247 38.268 38.487 0.046 0.000 1.003 119 N HN 0.188 nan 8.380 nan 0.000 0.424 120 Q N -0.152 119.679 119.800 0.052 0.000 2.119 120 Q HA 0.088 4.426 4.340 -0.003 0.000 0.201 120 Q C 1.866 177.822 176.000 -0.073 0.000 0.972 120 Q CA 1.739 57.575 55.803 0.055 0.000 0.847 120 Q CB -0.505 28.324 28.738 0.153 0.000 0.903 120 Q HN 0.439 nan 8.270 nan 0.000 0.433 121 A N -0.700 121.910 122.820 -0.350 0.000 1.933 121 A HA -0.129 4.190 4.320 -0.003 0.000 0.218 121 A C 2.193 179.695 177.584 -0.138 0.000 1.175 121 A CA 1.678 53.306 52.037 -0.682 0.000 0.628 121 A CB -0.654 17.914 19.000 -0.719 0.000 0.814 121 A HN 0.285 nan 8.150 nan 0.000 0.444 122 V N -0.855 119.093 119.914 0.056 0.000 2.407 122 V HA -0.138 3.980 4.120 -0.003 0.000 0.245 122 V C 2.751 178.883 176.094 0.062 0.000 1.041 122 V CA 2.053 64.421 62.300 0.113 0.000 1.040 122 V CB -0.522 31.385 31.823 0.141 0.000 0.671 122 V HN 0.646 nan 8.190 nan 0.000 0.455 123 S N 0.021 115.750 115.700 0.047 0.000 2.368 123 S HA -0.226 4.243 4.470 -0.003 0.000 0.225 123 S C 1.730 176.363 174.600 0.054 0.000 1.030 123 S CA 1.890 60.119 58.200 0.048 0.000 0.999 123 S CB -0.394 62.834 63.200 0.047 0.000 0.844 123 S HN 0.633 nan 8.310 nan 0.000 0.459 124 D N 1.291 121.731 120.400 0.066 0.000 2.144 124 D HA -0.036 4.603 4.640 -0.003 0.000 0.200 124 D C 0.983 177.327 176.300 0.073 0.000 0.978 124 D CA 0.853 54.906 54.000 0.088 0.000 0.833 124 D CB -0.692 40.204 40.800 0.160 0.000 0.961 124 D HN 0.514 nan 8.370 nan 0.000 0.470 125 N N -0.537 118.199 118.700 0.060 0.000 2.725 125 N HA -0.184 4.554 4.740 -0.003 0.000 0.251 125 N C 0.442 175.984 175.510 0.053 0.000 1.031 125 N CA 0.589 53.670 53.050 0.053 0.000 0.720 125 N CB -1.037 37.480 38.487 0.051 0.000 0.930 125 N HN 0.173 nan 8.380 nan 0.000 0.543 126 V N -0.936 119.021 119.914 0.071 0.000 3.048 126 V HA 0.534 4.653 4.120 -0.003 0.000 0.241 126 V C 0.917 177.041 176.094 0.049 0.000 1.129 126 V CA 1.022 63.360 62.300 0.064 0.000 1.128 126 V CB 0.101 31.978 31.823 0.090 0.000 0.849 126 V HN 0.545 nan 8.190 nan 0.000 0.475 127 A N 0.549 123.408 122.820 0.064 0.000 2.366 127 A HA 0.436 4.754 4.320 -0.003 0.000 0.272 127 A C 0.887 178.461 177.584 -0.018 0.000 1.135 127 A CA 0.077 52.128 52.037 0.024 0.000 0.804 127 A CB 0.906 19.937 19.000 0.052 0.000 1.064 127 A HN 0.364 nan 8.150 nan 0.000 0.499 128 K N 1.582 121.967 120.400 -0.024 0.000 2.167 128 K HA 0.119 4.437 4.320 -0.003 0.000 0.203 128 K C -0.046 176.557 176.600 0.005 0.000 1.052 128 K CA 1.242 57.522 56.287 -0.012 0.000 0.956 128 K CB 0.112 32.586 32.500 -0.043 0.000 0.735 128 K HN 0.491 nan 8.250 nan 0.000 0.451 129 V N 1.491 121.386 119.914 -0.031 0.000 2.638 129 V HA 0.454 4.572 4.120 -0.003 0.000 0.306 129 V C -1.048 174.979 176.094 -0.111 0.000 1.052 129 V CA -0.991 61.305 62.300 -0.007 0.000 0.885 129 V CB 1.803 33.654 31.823 0.045 0.000 0.999 129 V HN -0.066 nan 8.190 nan 0.000 0.424 130 I N 3.527 123.972 120.570 -0.208 0.000 2.533 130 I HA 0.399 4.567 4.170 -0.003 0.000 0.290 130 I C -0.092 175.985 176.117 -0.067 0.000 1.056 130 I CA -0.254 60.893 61.300 -0.254 0.000 1.057 130 I CB 1.945 39.515 38.000 -0.716 0.000 1.240 130 I HN 0.623 nan 8.210 nan 0.000 0.423 131 N N 5.142 123.866 118.700 0.040 0.000 2.479 131 N HA 0.480 5.218 4.740 -0.003 0.000 0.285 131 N C -1.415 174.243 175.510 0.247 0.000 1.075 131 N CA -0.163 52.967 53.050 0.134 0.000 0.967 131 N CB 1.534 40.081 38.487 0.100 0.000 1.137 131 N HN 0.372 nan 8.380 nan 0.000 0.472 132 V N 2.650 122.733 119.914 0.282 0.000 2.380 132 V HA 0.153 4.272 4.120 -0.003 0.000 0.272 132 V C 0.064 176.332 176.094 0.291 0.000 1.011 132 V CA -0.658 61.858 62.300 0.359 0.000 0.826 132 V CB 0.869 32.939 31.823 0.412 0.000 1.040 132 V HN 0.627 nan 8.190 nan 0.000 0.441 133 S N 5.783 121.670 115.700 0.311 0.000 3.149 133 S HA 0.539 5.007 4.470 -0.003 0.000 0.228 133 S C -0.197 174.576 174.600 0.287 0.000 1.393 133 S CA -0.247 58.108 58.200 0.258 0.000 1.224 133 S CB -0.688 62.649 63.200 0.229 0.000 1.112 133 S HN 0.654 nan 8.310 nan 0.000 0.502 134 L N -2.616 118.791 121.223 0.308 0.000 2.568 134 L HA 1.090 5.428 4.340 -0.003 0.000 0.257 134 L C -0.315 176.768 176.870 0.355 0.000 1.024 134 L CA -0.741 54.313 54.840 0.357 0.000 0.854 134 L CB 1.078 43.399 42.059 0.436 0.000 1.460 134 L HN 0.131 nan 8.230 nan 0.000 0.409 135 G N -1.136 107.939 108.800 0.458 0.000 2.320 135 G HA2 0.496 4.454 3.960 -0.003 0.000 0.297 135 G HA3 0.496 4.454 3.960 -0.003 0.000 0.297 135 G C -2.445 172.847 174.900 0.653 0.000 1.344 135 G CA -0.099 45.294 45.100 0.488 0.000 0.851 135 G HN 1.761 nan 8.290 nan 0.000 0.567 136 W N -2.324 119.114 121.300 0.231 0.000 2.895 136 W HA 0.565 5.225 4.660 0.000 0.000 0.377 136 W C -0.002 176.644 176.519 0.213 0.000 1.191 136 W CA -1.038 56.424 57.345 0.194 0.000 1.179 136 W CB 0.524 30.095 29.460 0.185 0.000 1.469 136 W HN 1.118 nan 8.180 nan 0.000 0.577 137 c N 3.508 122.279 118.600 0.286 0.000 2.419 137 c HA -0.028 4.540 4.570 -0.003 0.000 0.398 137 c C 1.927 176.028 174.090 0.019 0.000 1.498 137 c CA 1.191 57.610 56.329 0.149 0.000 1.494 137 c CB -0.917 41.720 42.510 0.212 0.000 2.485 137 c HN 0.889 nan 8.230 nan 0.000 0.608 138 E N 4.831 125.055 120.200 0.041 0.000 2.204 138 E HA -0.113 4.236 4.350 -0.003 0.000 0.195 138 E C 1.916 178.577 176.600 0.102 0.000 0.990 138 E CA 1.410 57.841 56.400 0.051 0.000 0.821 138 E CB -0.181 29.643 29.700 0.207 0.000 0.750 138 E HN 0.837 nan 8.360 nan 0.000 0.477 139 A N 1.591 124.529 122.820 0.195 0.000 1.969 139 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 139 A C 1.675 179.333 177.584 0.123 0.000 1.169 139 A CA 1.544 53.732 52.037 0.252 0.000 0.635 139 A CB -0.235 18.893 19.000 0.214 0.000 0.810 139 A HN 0.172 nan 8.150 nan 0.000 0.445 140 D N 0.183 120.676 120.400 0.155 0.000 2.123 140 D HA 0.005 4.643 4.640 -0.003 0.000 0.200 140 D C 2.250 178.681 176.300 0.219 0.000 0.976 140 D CA 1.415 55.542 54.000 0.212 0.000 0.831 140 D CB -0.447 40.572 40.800 0.365 0.000 0.974 140 D HN 0.391 nan 8.370 nan 0.000 0.469 141 A N 1.123 124.044 122.820 0.168 0.000 1.940 141 A HA -0.220 4.099 4.320 -0.003 0.000 0.219 141 A C 1.989 179.441 177.584 -0.219 0.000 1.176 141 A CA 1.508 53.559 52.037 0.023 0.000 0.631 141 A CB -0.716 17.964 19.000 -0.533 0.000 0.814 141 A HN 0.245 nan 8.150 nan 0.000 0.446 142 N N 0.220 118.728 118.700 -0.319 0.000 2.142 142 N HA -0.105 4.633 4.740 -0.003 0.000 0.186 142 N C 1.886 177.235 175.510 -0.268 0.000 1.023 142 N CA 1.250 54.023 53.050 -0.462 0.000 0.852 142 N CB -0.182 37.803 38.487 -0.838 0.000 0.998 142 N HN 0.371 nan 8.380 nan 0.000 0.424 143 A N 1.010 123.751 122.820 -0.131 0.000 2.015 143 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 143 A C 1.317 178.873 177.584 -0.046 0.000 1.163 143 A CA 1.763 53.760 52.037 -0.067 0.000 0.646 143 A CB -0.250 18.749 19.000 -0.001 0.000 0.806 143 A HN 0.633 nan 8.150 nan 0.000 0.448 144 D N -3.323 117.063 120.400 -0.023 0.000 2.395 144 D HA 0.332 4.971 4.640 -0.003 0.000 0.213 144 D C 1.053 177.341 176.300 -0.020 0.000 1.110 144 D CA 0.765 54.764 54.000 -0.003 0.000 0.835 144 D CB -0.269 40.554 40.800 0.038 0.000 0.965 144 D HN 0.667 nan 8.370 nan 0.000 0.505 145 G N -0.332 108.424 108.800 -0.072 0.000 2.195 145 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.246 145 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.246 145 G C 1.255 176.108 174.900 -0.078 0.000 0.984 145 G CA 0.568 45.617 45.100 -0.085 0.000 0.633 145 G HN 0.346 nan 8.290 nan 0.000 0.525 146 T N 0.698 115.231 114.554 -0.035 0.000 2.746 146 T HA -0.013 4.336 4.350 -0.003 0.000 0.267 146 T C 2.390 177.015 174.700 -0.125 0.000 1.039 146 T CA 1.432 63.559 62.100 0.044 0.000 1.142 146 T CB -0.103 68.931 68.868 0.276 0.000 0.866 146 T HN 0.420 nan 8.240 nan 0.000 0.444 147 L N 0.780 121.717 121.223 -0.476 0.000 1.989 147 L HA -0.205 4.133 4.340 -0.003 0.000 0.211 147 L C 2.871 179.455 176.870 -0.477 0.000 1.071 147 L CA 1.799 56.029 54.840 -1.017 0.000 0.749 147 L CB -0.432 40.898 42.059 -1.215 0.000 0.890 147 L HN 0.295 nan 8.230 nan 0.000 0.431 148 Q N -0.480 119.133 119.800 -0.312 0.000 2.096 148 Q HA -0.260 4.079 4.340 -0.003 0.000 0.204 148 Q C 2.088 178.037 176.000 -0.085 0.000 0.982 148 Q CA 1.912 57.612 55.803 -0.171 0.000 0.850 148 Q CB -0.185 28.467 28.738 -0.143 0.000 0.901 148 Q HN 0.678 nan 8.270 nan 0.000 0.422 149 A N 0.858 123.641 122.820 -0.062 0.000 1.873 149 A HA -0.198 4.121 4.320 -0.003 0.000 0.215 149 A C 1.787 179.352 177.584 -0.031 0.000 1.186 149 A CA 1.620 53.642 52.037 -0.026 0.000 0.616 149 A CB -0.478 18.525 19.000 0.005 0.000 0.823 149 A HN 0.544 nan 8.150 nan 0.000 0.442 150 E N -0.709 119.507 120.200 0.026 0.000 2.152 150 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 150 E C 1.365 177.817 176.600 -0.247 0.000 0.983 150 E CA 0.760 57.099 56.400 -0.101 0.000 0.818 150 E CB -0.120 29.721 29.700 0.235 0.000 0.758 150 E HN 0.496 nan 8.360 nan 0.000 0.467 151 D N 0.792 121.281 120.400 0.148 0.000 2.178 151 D HA -0.104 4.534 4.640 -0.003 0.000 0.201 151 D C 1.811 178.126 176.300 0.023 0.000 0.980 151 D CA 0.827 54.967 54.000 0.234 0.000 0.842 151 D CB 0.107 41.071 40.800 0.273 0.000 0.948 151 D HN 0.037 nan 8.370 nan 0.000 0.472 152 R N -0.191 120.285 120.500 -0.040 0.000 2.105 152 R HA -0.082 4.256 4.340 -0.003 0.000 0.239 152 R C 2.483 178.721 176.300 -0.103 0.000 1.135 152 R CA 0.896 56.964 56.100 -0.053 0.000 0.967 152 R CB -0.209 30.063 30.300 -0.047 0.000 0.861 152 R HN 0.298 nan 8.270 nan 0.000 0.442 153 I N -0.223 120.213 120.570 -0.223 0.000 2.202 153 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 153 I C 1.659 177.597 176.117 -0.298 0.000 1.091 153 I CA 1.188 62.315 61.300 -0.287 0.000 1.368 153 I CB -0.199 37.556 38.000 -0.408 0.000 1.058 153 I HN 0.019 nan 8.210 nan 0.000 0.410 154 F N 1.038 120.830 119.950 -0.264 0.000 2.234 154 F HA -0.102 4.423 4.527 -0.003 0.000 0.299 154 F C 2.602 178.268 175.800 -0.223 0.000 1.087 154 F CA 0.828 58.606 58.000 -0.371 0.000 1.340 154 F CB -1.338 37.385 39.000 -0.461 0.000 1.031 154 F HN -0.008 nan 8.300 nan 0.000 0.500 155 A N -0.163 122.664 122.820 0.011 0.000 1.908 155 A HA -0.198 4.121 4.320 -0.003 0.000 0.218 155 A C 2.297 179.868 177.584 -0.021 0.000 1.181 155 A CA 2.381 54.408 52.037 -0.017 0.000 0.627 155 A CB -1.352 17.651 19.000 0.004 0.000 0.818 155 A HN 0.353 nan 8.150 nan 0.000 0.445 156 T N 0.328 114.875 114.554 -0.012 0.000 2.746 156 T HA -0.029 4.319 4.350 -0.003 0.000 0.267 156 T C 2.227 176.950 174.700 0.038 0.000 1.039 156 T CA 1.594 63.700 62.100 0.010 0.000 1.142 156 T CB -0.500 68.373 68.868 0.007 0.000 0.866 156 T HN 0.621 nan 8.240 nan 0.000 0.444 157 A N 1.654 124.517 122.820 0.072 0.000 1.883 157 A HA 0.056 4.374 4.320 -0.003 0.000 0.217 157 A C 2.677 180.310 177.584 0.081 0.000 1.186 157 A CA 2.043 54.180 52.037 0.167 0.000 0.624 157 A CB -1.241 18.004 19.000 0.409 0.000 0.822 157 A HN 0.520 nan 8.150 nan 0.000 0.444 158 A N -0.350 122.424 122.820 -0.077 0.000 1.902 158 A HA 0.158 4.476 4.320 -0.003 0.000 0.217 158 A C 2.474 180.046 177.584 -0.021 0.000 1.181 158 A CA 2.119 54.017 52.037 -0.232 0.000 0.623 158 A CB -0.966 17.646 19.000 -0.647 0.000 0.818 158 A HN 1.134 nan 8.150 nan 0.000 0.443 159 A N 0.031 122.849 122.820 -0.004 0.000 2.015 159 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 159 A C 2.041 179.657 177.584 0.054 0.000 1.163 159 A CA 1.510 53.568 52.037 0.034 0.000 0.646 159 A CB -0.484 18.533 19.000 0.027 0.000 0.806 159 A HN 0.794 nan 8.150 nan 0.000 0.448 160 Q N -1.745 118.092 119.800 0.062 0.000 2.280 160 Q HA 0.390 4.728 4.340 -0.003 0.000 0.201 160 Q C 0.818 176.872 176.000 0.089 0.000 0.890 160 Q CA 0.589 56.433 55.803 0.069 0.000 0.947 160 Q CB -0.122 28.653 28.738 0.062 0.000 1.081 160 Q HN 0.873 nan 8.270 nan 0.000 0.502 161 G N 0.821 109.692 108.800 0.120 0.000 2.141 161 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.242 161 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.242 161 G C -0.301 174.714 174.900 0.192 0.000 0.982 161 G CA 0.002 45.197 45.100 0.159 0.000 0.662 161 G HN 0.433 nan 8.290 nan 0.000 0.527 162 Q N 0.317 120.229 119.800 0.187 0.000 2.259 162 Q HA 0.542 4.880 4.340 -0.003 0.000 0.246 162 Q C -0.299 175.893 176.000 0.320 0.000 0.920 162 Q CA 0.118 56.035 55.803 0.190 0.000 0.895 162 Q CB 1.099 29.915 28.738 0.130 0.000 1.220 162 Q HN 0.167 nan 8.270 nan 0.000 0.439 163 T N 2.996 117.739 114.554 0.315 0.000 2.801 163 T HA 0.348 4.696 4.350 -0.003 0.000 0.306 163 T C -0.784 174.062 174.700 0.245 0.000 1.020 163 T CA -0.329 62.031 62.100 0.434 0.000 0.948 163 T CB -0.036 69.115 68.868 0.471 0.000 0.962 163 T HN 0.241 nan 8.240 nan 0.000 0.465 164 F N 2.275 122.356 119.950 0.218 0.000 2.410 164 F HA 0.421 4.946 4.527 -0.003 0.000 0.348 164 F C 1.106 176.980 175.800 0.124 0.000 1.106 164 F CA -0.239 57.821 58.000 0.100 0.000 1.163 164 F CB 1.197 40.138 39.000 -0.098 0.000 1.129 164 F HN 0.362 nan 8.300 nan 0.000 0.516 165 S N 3.442 119.312 115.700 0.282 0.000 2.449 165 S HA 0.753 5.221 4.470 -0.003 0.000 0.310 165 S C -1.137 173.571 174.600 0.180 0.000 1.096 165 S CA -0.547 57.818 58.200 0.274 0.000 1.095 165 S CB 0.663 64.091 63.200 0.381 0.000 1.007 165 S HN 0.360 nan 8.310 nan 0.000 0.474 166 V N 4.507 124.476 119.914 0.092 0.000 2.531 166 V HA 0.419 4.537 4.120 -0.003 0.000 0.301 166 V C 0.121 176.245 176.094 0.051 0.000 1.034 166 V CA -0.913 61.409 62.300 0.037 0.000 0.865 166 V CB 1.832 33.576 31.823 -0.132 0.000 0.995 166 V HN 0.935 nan 8.190 nan 0.000 0.424 167 S N 2.562 118.319 115.700 0.095 0.000 2.563 167 S HA -0.004 4.464 4.470 -0.003 0.000 0.294 167 S C 1.468 176.117 174.600 0.082 0.000 1.279 167 S CA 0.414 58.676 58.200 0.103 0.000 1.069 167 S CB 0.862 64.147 63.200 0.141 0.000 0.828 167 S HN 1.103 nan 8.310 nan 0.000 0.497 168 S N 2.259 118.009 115.700 0.084 0.000 2.489 168 S HA 0.363 4.831 4.470 -0.003 0.000 0.228 168 S C 0.944 175.597 174.600 0.088 0.000 0.995 168 S CA 0.208 58.447 58.200 0.066 0.000 0.934 168 S CB -0.434 62.797 63.200 0.052 0.000 0.771 168 S HN 1.485 nan 8.310 nan 0.000 0.522 169 G N 0.083 108.968 108.800 0.141 0.000 2.428 169 G HA2 0.166 4.125 3.960 -0.003 0.000 0.681 169 G HA3 0.166 4.125 3.960 -0.003 0.000 0.681 169 G C -1.191 173.834 174.900 0.210 0.000 1.340 169 G CA -0.195 44.992 45.100 0.146 0.000 0.915 169 G HN 0.088 nan 8.290 nan 0.000 0.645 170 D N -0.157 120.342 120.400 0.164 0.000 2.479 170 D HA 0.292 4.931 4.640 -0.003 0.000 0.218 170 D C 1.233 177.412 176.300 -0.203 0.000 1.177 170 D CA 0.204 54.330 54.000 0.210 0.000 0.830 170 D CB 0.953 41.993 40.800 0.401 0.000 1.014 170 D HN 0.369 nan 8.370 nan 0.000 0.503 171 E N 0.002 120.082 120.200 -0.201 0.000 2.558 171 E HA 0.374 4.723 4.350 -0.003 0.000 0.205 171 E C 1.168 177.639 176.600 -0.216 0.000 1.006 171 E CA -0.130 56.111 56.400 -0.264 0.000 0.961 171 E CB 0.576 30.185 29.700 -0.152 0.000 1.044 171 E HN 0.158 nan 8.360 nan 0.000 0.465 172 G N 0.819 109.466 108.800 -0.255 0.000 2.594 172 G HA2 -0.396 3.563 3.960 -0.003 0.000 0.297 172 G HA3 -0.396 3.563 3.960 -0.003 0.000 0.297 172 G C 1.237 175.971 174.900 -0.276 0.000 1.273 172 G CA 0.877 45.816 45.100 -0.267 0.000 0.974 172 G HN 0.592 nan 8.290 nan 0.000 0.552 173 V N -2.861 116.765 119.914 -0.480 0.000 3.444 173 V HA 0.234 4.352 4.120 -0.003 0.000 0.271 173 V C 1.514 177.354 176.094 -0.424 0.000 1.188 173 V CA 2.046 64.022 62.300 -0.540 0.000 1.168 173 V CB -0.886 30.364 31.823 -0.956 0.000 0.810 173 V HN 0.640 nan 8.190 nan 0.000 0.500 174 Y N 0.311 120.580 120.300 -0.051 0.000 2.833 174 Y HA 0.419 4.967 4.550 -0.002 0.000 0.339 174 Y C 1.892 177.773 175.900 -0.032 0.000 1.032 174 Y CA -0.294 57.789 58.100 -0.028 0.000 1.450 174 Y CB 0.368 38.795 38.460 -0.056 0.000 1.296 174 Y HN 0.225 nan 8.280 nan 0.000 0.535 175 E N 0.308 120.554 120.200 0.077 0.000 2.085 175 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 175 E C 1.366 178.031 176.600 0.108 0.000 0.994 175 E CA 1.631 58.073 56.400 0.070 0.000 0.801 175 E CB -0.190 29.542 29.700 0.053 0.000 0.743 175 E HN 0.514 nan 8.360 nan 0.000 0.453 176 c N 0.635 119.302 118.600 0.112 0.000 2.697 176 c HA 0.276 4.844 4.570 -0.003 0.000 0.267 176 c C 1.037 175.189 174.090 0.104 0.000 1.278 176 c CA -0.389 56.007 56.329 0.111 0.000 1.708 176 c CB -1.506 41.057 42.510 0.089 0.000 1.860 176 c HN 0.295 nan 8.230 nan 0.000 0.589 177 N N 2.570 121.340 118.700 0.117 0.000 3.188 177 N HA 0.072 4.810 4.740 -0.003 0.000 0.279 177 N C 0.326 175.916 175.510 0.133 0.000 1.213 177 N CA 0.353 53.459 53.050 0.093 0.000 1.138 177 N CB -0.834 37.689 38.487 0.060 0.000 1.417 177 N HN 0.236 nan 8.380 nan 0.000 0.526 178 N N 2.011 120.772 118.700 0.103 0.000 2.725 178 N HA -0.275 4.464 4.740 -0.003 0.000 0.249 178 N C -0.900 174.745 175.510 0.226 0.000 1.103 178 N CA 0.775 53.896 53.050 0.118 0.000 0.707 178 N CB -0.836 37.654 38.487 0.006 0.000 1.043 178 N HN 0.765 nan 8.380 nan 0.000 0.553 179 R N -1.289 119.305 120.500 0.157 0.000 3.152 179 R HA -0.174 4.164 4.340 -0.003 0.000 0.252 179 R C 0.785 177.079 176.300 -0.009 0.000 0.930 179 R CA 1.530 57.685 56.100 0.091 0.000 0.642 179 R CB -1.764 28.591 30.300 0.092 0.000 1.205 179 R HN 0.917 nan 8.270 nan 0.000 0.452 180 G N -0.797 107.994 108.800 -0.015 0.000 2.168 180 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.197 180 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.197 180 G C -0.333 174.358 174.900 -0.349 0.000 0.997 180 G CA -0.012 44.972 45.100 -0.193 0.000 0.658 180 G HN 0.371 nan 8.290 nan 0.000 0.513 181 Y N 1.200 121.419 120.300 -0.135 0.000 2.377 181 Y HA 0.429 4.978 4.550 -0.001 0.000 0.330 181 Y C -1.627 174.032 175.900 -0.402 0.000 1.108 181 Y CA -1.832 56.141 58.100 -0.211 0.000 1.308 181 Y CB 0.612 38.979 38.460 -0.155 0.000 1.216 181 Y HN -0.011 nan 8.280 nan 0.000 0.518 182 P HA -0.094 nan 4.420 nan 0.000 0.264 182 P C -0.151 176.672 177.300 -0.795 0.000 1.183 182 P CA 0.641 63.220 63.100 -0.868 0.000 0.763 182 P CB 0.510 32.016 31.700 -0.324 0.000 0.807 183 D N 1.999 121.669 120.400 -1.217 0.000 2.865 183 D HA 0.248 4.886 4.640 -0.003 0.000 0.347 183 D C 1.058 177.136 176.300 -0.370 0.000 1.498 183 D CA 0.431 54.110 54.000 -0.535 0.000 0.787 183 D CB -0.190 40.438 40.800 -0.286 0.000 1.190 183 D HN 0.471 nan 8.370 nan 0.000 0.445 184 G N 1.023 109.508 108.800 -0.525 0.000 2.622 184 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.307 184 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.307 184 G C 1.012 175.426 174.900 -0.810 0.000 1.226 184 G CA 0.799 45.279 45.100 -1.033 0.000 0.997 184 G HN 0.795 nan 8.290 nan 0.000 0.551 185 S N -0.578 114.752 115.700 -0.616 0.000 2.605 185 S HA 0.411 4.879 4.470 -0.003 0.000 0.217 185 S C 0.728 174.810 174.600 -0.863 0.000 0.958 185 S CA 1.160 59.045 58.200 -0.526 0.000 0.919 185 S CB 0.230 63.292 63.200 -0.229 0.000 0.780 185 S HN 0.920 nan 8.310 nan 0.000 0.507 186 T N 3.153 117.462 114.554 -0.410 0.000 2.723 186 T HA 0.380 4.728 4.350 -0.003 0.000 0.297 186 T C -0.840 173.841 174.700 -0.031 0.000 0.925 186 T CA -0.160 61.782 62.100 -0.264 0.000 1.030 186 T CB -0.120 68.690 68.868 -0.097 0.000 0.905 186 T HN 0.374 nan 8.240 nan 0.000 0.502 187 Y N 1.507 121.757 120.300 -0.084 0.000 2.446 187 Y HA 0.630 5.178 4.550 -0.003 0.000 0.338 187 Y C 0.859 176.665 175.900 -0.156 0.000 1.055 187 Y CA -1.196 56.803 58.100 -0.168 0.000 1.101 187 Y CB 1.971 40.277 38.460 -0.256 0.000 1.221 187 Y HN 0.708 nan 8.280 nan 0.000 0.460 188 S N 0.504 116.219 115.700 0.025 0.000 2.615 188 S HA 0.809 5.277 4.470 -0.003 0.000 0.269 188 S C -1.175 173.396 174.600 -0.049 0.000 1.161 188 S CA -0.876 57.300 58.200 -0.041 0.000 0.817 188 S CB 1.485 64.692 63.200 0.012 0.000 1.131 188 S HN 0.776 nan 8.310 nan 0.000 0.467 189 V N -1.968 117.921 119.914 -0.041 0.000 3.160 189 V HA 0.923 5.041 4.120 -0.003 0.000 0.310 189 V C -0.081 176.035 176.094 0.037 0.000 1.181 189 V CA -0.722 61.572 62.300 -0.009 0.000 1.047 189 V CB 1.321 33.134 31.823 -0.017 0.000 1.068 189 V HN 1.105 nan 8.190 nan 0.000 0.441 190 S N 1.663 117.390 115.700 0.045 0.000 2.554 190 S HA 0.449 4.917 4.470 -0.003 0.000 0.278 190 S C -0.734 173.898 174.600 0.053 0.000 1.242 190 S CA -0.582 57.648 58.200 0.050 0.000 1.051 190 S CB 0.719 63.952 63.200 0.054 0.000 0.986 190 S HN 0.927 nan 8.310 nan 0.000 0.502 191 W N 5.924 127.078 121.300 -0.245 0.000 2.496 191 W HA 0.414 5.072 4.660 -0.004 0.000 0.327 191 W C -2.419 173.899 176.519 -0.336 0.000 1.086 191 W CA -2.642 54.502 57.345 -0.335 0.000 1.222 191 W CB 2.020 31.149 29.460 -0.551 0.000 1.304 191 W HN 0.567 nan 8.180 nan 0.000 0.547 192 P HA 0.052 nan 4.420 nan 0.000 0.257 192 P C 0.886 177.599 177.300 -0.978 0.000 1.325 192 P CA 0.474 62.489 63.100 -1.809 0.000 0.850 192 P CB 0.208 30.945 31.700 -1.605 0.000 1.324 193 A N 1.514 124.066 122.820 -0.447 0.000 1.978 193 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 193 A C 2.255 179.748 177.584 -0.152 0.000 1.170 193 A CA 2.139 54.033 52.037 -0.237 0.000 0.636 193 A CB -1.363 17.589 19.000 -0.080 0.000 0.810 193 A HN 0.398 nan 8.150 nan 0.000 0.448 194 S N -0.595 115.064 115.700 -0.068 0.000 2.607 194 S HA 0.087 4.555 4.470 -0.003 0.000 0.224 194 S C 0.974 175.647 174.600 0.122 0.000 0.969 194 S CA 0.538 58.798 58.200 0.099 0.000 0.927 194 S CB -0.672 62.664 63.200 0.228 0.000 0.772 194 S HN 0.460 nan 8.310 nan 0.000 0.533 195 S N 3.377 119.023 115.700 -0.089 0.000 2.549 195 S HA 0.203 4.671 4.470 -0.003 0.000 0.286 195 S C -1.221 173.409 174.600 0.049 0.000 1.314 195 S CA -1.198 57.007 58.200 0.009 0.000 1.062 195 S CB 0.858 63.860 63.200 -0.330 0.000 0.865 195 S HN 0.273 nan 8.310 nan 0.000 0.498 196 P HA 0.038 nan 4.420 nan 0.000 0.241 196 P C 0.114 177.584 177.300 0.283 0.000 1.191 196 P CA 0.503 63.724 63.100 0.201 0.000 0.771 196 P CB 0.037 31.800 31.700 0.105 0.000 0.929 197 N N 0.282 119.023 118.700 0.067 0.000 2.268 197 N HA 0.083 4.821 4.740 -0.003 0.000 0.204 197 N C 0.578 175.891 175.510 -0.328 0.000 1.124 197 N CA 0.200 53.127 53.050 -0.204 0.000 0.838 197 N CB 0.964 39.378 38.487 -0.121 0.000 0.994 197 N HN 0.198 nan 8.380 nan 0.000 0.489 198 V N -2.454 117.469 119.914 0.015 0.000 3.102 198 V HA 0.562 4.680 4.120 -0.003 0.000 0.312 198 V C -0.442 175.859 176.094 0.345 0.000 1.135 198 V CA -1.088 61.280 62.300 0.112 0.000 1.022 198 V CB 2.391 34.000 31.823 -0.355 0.000 1.056 198 V HN -0.241 nan 8.190 nan 0.000 0.436 199 I N 2.765 123.503 120.570 0.279 0.000 2.325 199 I HA 0.612 4.780 4.170 -0.003 0.000 0.291 199 I C 0.760 176.898 176.117 0.034 0.000 1.019 199 I CA -0.100 61.268 61.300 0.113 0.000 1.302 199 I CB 0.825 38.826 38.000 0.001 0.000 1.401 199 I HN 1.000 nan 8.210 nan 0.000 0.485 200 A N 7.257 130.094 122.820 0.028 0.000 2.301 200 A HA 0.630 4.949 4.320 -0.003 0.000 0.298 200 A C -0.309 177.252 177.584 -0.039 0.000 1.185 200 A CA -0.410 51.629 52.037 0.002 0.000 0.830 200 A CB 0.688 19.710 19.000 0.037 0.000 1.112 200 A HN 0.463 nan 8.150 nan 0.000 0.508 201 V N 3.231 123.132 119.914 -0.022 0.000 2.378 201 V HA 0.602 4.721 4.120 -0.003 0.000 0.288 201 V C 0.942 177.044 176.094 0.013 0.000 1.016 201 V CA 0.020 62.301 62.300 -0.031 0.000 0.840 201 V CB 1.127 32.971 31.823 0.034 0.000 0.994 201 V HN 1.147 nan 8.190 nan 0.000 0.431 202 G N 2.987 111.771 108.800 -0.027 0.000 2.531 202 G HA2 0.730 4.688 3.960 -0.003 0.000 0.281 202 G HA3 0.730 4.688 3.960 -0.003 0.000 0.281 202 G C -0.075 174.858 174.900 0.054 0.000 1.382 202 G CA -0.284 44.828 45.100 0.021 0.000 1.045 202 G HN 1.029 nan 8.290 nan 0.000 0.533 203 G N -1.194 107.687 108.800 0.134 0.000 2.591 203 G HA2 0.613 4.572 3.960 -0.003 0.000 0.306 203 G HA3 0.613 4.572 3.960 -0.003 0.000 0.306 203 G C -0.391 174.637 174.900 0.213 0.000 1.334 203 G CA 0.164 45.380 45.100 0.194 0.000 0.981 203 G HN 0.934 nan 8.290 nan 0.000 0.491 204 T N -1.849 112.789 114.554 0.140 0.000 2.926 204 T HA 0.725 5.073 4.350 -0.003 0.000 0.289 204 T C -0.184 174.598 174.700 0.137 0.000 1.054 204 T CA -0.663 61.527 62.100 0.151 0.000 1.015 204 T CB 1.936 70.869 68.868 0.109 0.000 1.167 204 T HN 0.343 nan 8.240 nan 0.000 0.526 205 T N 2.520 117.163 114.554 0.147 0.000 2.744 205 T HA 0.503 4.852 4.350 -0.003 0.000 0.291 205 T C -0.593 174.063 174.700 -0.073 0.000 0.957 205 T CA -0.552 61.571 62.100 0.039 0.000 1.002 205 T CB 0.547 69.484 68.868 0.114 0.000 0.919 205 T HN 0.613 nan 8.240 nan 0.000 0.468 206 L N 5.063 126.166 121.223 -0.200 0.000 2.280 206 L HA 0.539 4.878 4.340 -0.003 0.000 0.287 206 L C -1.546 175.094 176.870 -0.384 0.000 1.023 206 L CA -0.636 54.089 54.840 -0.191 0.000 0.819 206 L CB 0.200 42.216 42.059 -0.072 0.000 1.212 206 L HN 0.545 nan 8.230 nan 0.000 0.420 207 Y N 2.722 122.915 120.300 -0.179 0.000 2.360 207 Y HA 0.680 5.229 4.550 -0.003 0.000 0.337 207 Y C 0.701 176.458 175.900 -0.239 0.000 1.039 207 Y CA -0.449 57.562 58.100 -0.149 0.000 1.109 207 Y CB 1.925 40.301 38.460 -0.138 0.000 1.201 207 Y HN 0.698 nan 8.280 nan 0.000 0.458 208 T N -1.926 112.632 114.554 0.007 0.000 2.924 208 T HA 0.569 4.918 4.350 -0.003 0.000 0.291 208 T C 0.023 174.730 174.700 0.012 0.000 1.045 208 T CA -1.069 61.008 62.100 -0.038 0.000 1.015 208 T CB 1.436 70.318 68.868 0.023 0.000 1.103 208 T HN 0.617 nan 8.240 nan 0.000 0.496 209 T N -0.997 113.555 114.554 -0.002 0.000 2.788 209 T HA 0.282 4.631 4.350 -0.003 0.000 0.287 209 T C 1.813 176.524 174.700 0.018 0.000 1.007 209 T CA -0.045 62.061 62.100 0.010 0.000 1.005 209 T CB 0.639 69.513 68.868 0.010 0.000 1.012 209 T HN 0.956 nan 8.240 nan 0.000 0.530 210 S N 0.687 116.396 115.700 0.014 0.000 2.402 210 S HA -0.141 4.327 4.470 -0.003 0.000 0.233 210 S C 2.073 176.680 174.600 0.011 0.000 1.030 210 S CA 0.782 58.989 58.200 0.011 0.000 1.003 210 S CB -1.112 62.092 63.200 0.007 0.000 0.813 210 S HN 1.110 nan 8.310 nan 0.000 0.477 211 A N 0.373 123.201 122.820 0.012 0.000 2.251 211 A HA 0.579 4.897 4.320 -0.003 0.000 0.209 211 A C 1.718 179.311 177.584 0.015 0.000 1.187 211 A CA 0.568 52.612 52.037 0.012 0.000 0.823 211 A CB -1.017 17.991 19.000 0.013 0.000 0.846 211 A HN 1.598 nan 8.150 nan 0.000 0.486 212 G N -2.203 106.609 108.800 0.020 0.000 2.176 212 G HA2 0.109 4.067 3.960 -0.003 0.000 0.232 212 G HA3 0.109 4.067 3.960 -0.003 0.000 0.232 212 G C 0.445 175.348 174.900 0.006 0.000 0.986 212 G CA 0.214 45.328 45.100 0.023 0.000 0.643 212 G HN 1.512 nan 8.290 nan 0.000 0.522 213 A N -0.556 122.271 122.820 0.013 0.000 2.271 213 A HA 0.675 4.993 4.320 -0.003 0.000 0.288 213 A C 0.194 177.786 177.584 0.014 0.000 1.094 213 A CA -0.294 51.759 52.037 0.027 0.000 0.828 213 A CB 0.415 19.443 19.000 0.047 0.000 1.091 213 A HN 1.349 nan 8.150 nan 0.000 0.493 214 Y N 1.143 121.384 120.300 -0.099 0.000 2.810 214 Y HA 0.137 4.685 4.550 -0.003 0.000 0.332 214 Y C 1.444 177.288 175.900 -0.092 0.000 1.243 214 Y CA 1.672 59.679 58.100 -0.156 0.000 1.537 214 Y CB 0.779 39.108 38.460 -0.219 0.000 1.265 214 Y HN 0.678 nan 8.280 nan 0.000 0.572 215 S N 3.166 118.561 115.700 -0.510 0.000 2.877 215 S HA 0.217 4.685 4.470 -0.003 0.000 0.230 215 S C -0.417 173.959 174.600 -0.372 0.000 0.999 215 S CA 0.423 58.467 58.200 -0.259 0.000 0.866 215 S CB -0.069 63.053 63.200 -0.131 0.000 0.819 215 S HN 0.916 nan 8.310 nan 0.000 0.607 216 N N 0.237 118.587 118.700 -0.584 0.000 3.185 216 N HA 0.286 5.024 4.740 -0.003 0.000 0.238 216 N C -2.030 173.356 175.510 -0.207 0.000 1.451 216 N CA -0.560 52.301 53.050 -0.315 0.000 0.888 216 N CB 1.190 39.623 38.487 -0.090 0.000 1.413 216 N HN 0.261 nan 8.380 nan 0.000 0.511 217 E N 0.000 120.222 120.200 0.036 0.000 2.272 217 E HA 0.522 4.871 4.350 -0.003 0.000 0.269 217 E C -0.739 175.954 176.600 0.154 0.000 0.877 217 E CA -0.753 55.727 56.400 0.134 0.000 0.755 217 E CB 2.296 32.099 29.700 0.172 0.000 1.192 217 E HN 0.724 nan 8.360 nan 0.000 0.422 218 T N -2.104 112.570 114.554 0.200 0.000 2.927 218 T HA 0.501 4.849 4.350 -0.003 0.000 0.286 218 T C 0.170 174.954 174.700 0.141 0.000 1.040 218 T CA -0.797 61.396 62.100 0.155 0.000 1.010 218 T CB 0.879 69.856 68.868 0.182 0.000 1.177 218 T HN 0.140 nan 8.240 nan 0.000 0.546 219 V N 1.207 121.184 119.914 0.105 0.000 2.763 219 V HA 0.072 4.191 4.120 -0.003 0.000 0.306 219 V C 0.186 176.399 176.094 0.198 0.000 1.059 219 V CA -0.396 61.968 62.300 0.107 0.000 1.138 219 V CB -0.093 31.758 31.823 0.046 0.000 0.940 219 V HN 0.861 nan 8.190 nan 0.000 0.489 220 W N 6.950 128.269 121.300 0.030 0.000 2.529 220 W HA 0.315 4.973 4.660 -0.004 0.000 0.319 220 W C 0.095 176.652 176.519 0.063 0.000 1.362 220 W CA -0.527 56.847 57.345 0.050 0.000 1.348 220 W CB -0.225 29.267 29.460 0.053 0.000 1.403 220 W HN 0.626 nan 8.180 nan 0.000 0.519 221 N N 5.116 123.764 118.700 -0.087 0.000 2.599 221 N HA 0.060 4.798 4.740 -0.003 0.000 0.283 221 N C -0.670 174.804 175.510 -0.061 0.000 1.160 221 N CA -0.239 52.647 53.050 -0.274 0.000 0.869 221 N CB 1.036 39.457 38.487 -0.110 0.000 1.448 221 N HN 0.648 nan 8.380 nan 0.000 0.535 222 E N 1.532 121.695 120.200 -0.062 0.000 2.451 222 E HA 0.286 4.635 4.350 -0.003 0.000 0.194 222 E C 0.922 177.592 176.600 0.116 0.000 1.027 222 E CA -0.020 56.462 56.400 0.135 0.000 0.914 222 E CB 0.238 30.114 29.700 0.293 0.000 1.054 222 E HN 0.873 nan 8.360 nan 0.000 0.461 223 G N 1.165 110.011 108.800 0.078 0.000 2.553 223 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.242 223 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.242 223 G C -0.334 174.593 174.900 0.044 0.000 1.277 223 G CA -0.624 44.537 45.100 0.101 0.000 0.910 223 G HN 0.142 nan 8.290 nan 0.000 0.576 224 L N 1.753 122.961 121.223 -0.025 0.000 2.357 224 L HA 0.500 4.839 4.340 -0.003 0.000 0.273 224 L C 0.726 177.638 176.870 0.070 0.000 1.080 224 L CA -0.669 54.126 54.840 -0.076 0.000 0.803 224 L CB 1.241 43.155 42.059 -0.241 0.000 1.174 224 L HN 0.908 nan 8.230 nan 0.000 0.443 225 D N -0.056 120.436 120.400 0.153 0.000 2.478 225 D HA 0.054 4.693 4.640 -0.003 0.000 0.274 225 D C 0.996 177.346 176.300 0.084 0.000 1.234 225 D CA -0.344 53.748 54.000 0.154 0.000 1.069 225 D CB 0.477 41.458 40.800 0.301 0.000 1.113 225 D HN 0.478 nan 8.370 nan 0.000 0.571 226 S N -1.305 114.443 115.700 0.080 0.000 2.555 226 S HA -0.090 4.379 4.470 -0.003 0.000 0.230 226 S C 0.850 175.496 174.600 0.077 0.000 0.978 226 S CA 0.072 58.310 58.200 0.063 0.000 0.934 226 S CB -0.543 62.688 63.200 0.052 0.000 0.766 226 S HN 0.433 nan 8.310 nan 0.000 0.533 227 N N 1.423 120.185 118.700 0.103 0.000 2.336 227 N HA 0.190 4.928 4.740 -0.003 0.000 0.189 227 N C 1.224 176.831 175.510 0.162 0.000 1.113 227 N CA 0.769 53.904 53.050 0.143 0.000 0.858 227 N CB 0.345 38.951 38.487 0.198 0.000 0.970 227 N HN 0.667 nan 8.380 nan 0.000 0.471 228 G N 1.084 109.909 108.800 0.042 0.000 2.141 228 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.242 228 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.242 228 G C 0.062 174.758 174.900 -0.340 0.000 0.982 228 G CA -0.030 45.041 45.100 -0.048 0.000 0.662 228 G HN 0.385 nan 8.290 nan 0.000 0.527 229 K N 0.424 120.537 120.400 -0.479 0.000 2.234 229 K HA 0.582 4.900 4.320 -0.003 0.000 0.282 229 K C 0.326 176.608 176.600 -0.530 0.000 1.039 229 K CA -0.936 54.842 56.287 -0.848 0.000 0.928 229 K CB 0.785 32.817 32.500 -0.780 0.000 1.039 229 K HN 0.195 nan 8.250 nan 0.000 0.470 230 L N 5.115 126.016 121.223 -0.536 0.000 2.416 230 L HA 0.209 4.547 4.340 -0.003 0.000 0.272 230 L C -1.427 175.128 176.870 -0.524 0.000 1.161 230 L CA 0.482 55.099 54.840 -0.372 0.000 0.845 230 L CB 0.167 42.100 42.059 -0.211 0.000 1.119 230 L HN 0.573 nan 8.230 nan 0.000 0.464 231 W N 6.074 127.224 121.300 -0.249 0.000 2.338 231 W HA 0.741 5.399 4.660 -0.004 0.000 0.315 231 W C -0.264 175.726 176.519 -0.882 0.000 1.005 231 W CA -0.111 57.035 57.345 -0.332 0.000 1.380 231 W CB 1.378 30.822 29.460 -0.026 0.000 1.235 231 W HN 0.841 nan 8.180 nan 0.000 0.409 232 A N 1.401 123.565 122.820 -1.093 0.000 2.601 232 A HA 0.611 4.929 4.320 -0.003 0.000 0.291 232 A C -0.680 176.358 177.584 -0.910 0.000 1.075 232 A CA -0.781 50.475 52.037 -1.302 0.000 0.671 232 A CB 1.203 19.858 19.000 -0.575 0.000 1.277 232 A HN 0.150 nan 8.150 nan 0.000 0.417 233 T N 0.671 114.982 114.554 -0.405 0.000 2.888 233 T HA 0.455 4.803 4.350 -0.003 0.000 0.301 233 T C 0.859 175.543 174.700 -0.027 0.000 1.001 233 T CA 0.779 62.925 62.100 0.078 0.000 1.147 233 T CB -0.222 68.769 68.868 0.206 0.000 0.931 233 T HN 1.652 nan 8.240 nan 0.000 0.541 234 G N 2.569 111.391 108.800 0.037 0.000 2.441 234 G HA2 0.523 4.481 3.960 -0.003 0.000 0.243 234 G HA3 0.523 4.481 3.960 -0.003 0.000 0.243 234 G C 0.192 175.088 174.900 -0.006 0.000 1.281 234 G CA -0.085 45.014 45.100 -0.002 0.000 0.854 234 G HN 1.104 nan 8.290 nan 0.000 0.560 235 G N -0.620 108.169 108.800 -0.019 0.000 2.596 235 G HA2 0.774 4.733 3.960 -0.003 0.000 0.296 235 G HA3 0.774 4.733 3.960 -0.003 0.000 0.296 235 G C -0.204 174.697 174.900 0.001 0.000 1.513 235 G CA 0.384 45.482 45.100 -0.004 0.000 0.851 235 G HN 1.897 nan 8.290 nan 0.000 0.548 236 G N -0.451 108.374 108.800 0.042 0.000 2.491 236 G HA2 0.642 4.601 3.960 -0.003 0.000 0.183 236 G HA3 0.642 4.601 3.960 -0.003 0.000 0.183 236 G C -1.347 173.645 174.900 0.154 0.000 1.221 236 G CA 0.493 45.495 45.100 -0.163 0.000 0.996 236 G HN 2.122 nan 8.290 nan 0.000 0.474 237 Y N -0.793 119.521 120.300 0.024 0.000 2.562 237 Y HA 0.856 5.404 4.550 -0.002 0.000 0.345 237 Y C 0.124 176.045 175.900 0.036 0.000 1.045 237 Y CA -0.768 57.379 58.100 0.080 0.000 1.028 237 Y CB 1.490 39.997 38.460 0.079 0.000 1.297 237 Y HN 0.819 nan 8.280 nan 0.000 0.463 238 S N 0.442 116.230 115.700 0.148 0.000 2.576 238 S HA 0.210 4.678 4.470 -0.003 0.000 0.276 238 S C 0.956 175.578 174.600 0.037 0.000 1.339 238 S CA -0.092 58.144 58.200 0.059 0.000 1.039 238 S CB 0.748 64.030 63.200 0.138 0.000 0.902 238 S HN 1.164 nan 8.310 nan 0.000 0.516 239 V N 3.376 123.159 119.914 -0.218 0.000 3.306 239 V HA 0.150 4.269 4.120 -0.003 0.000 0.264 239 V C 0.940 176.809 176.094 -0.376 0.000 1.149 239 V CA 0.918 63.025 62.300 -0.321 0.000 1.143 239 V CB -1.436 30.060 31.823 -0.545 0.000 0.767 239 V HN 0.940 nan 8.190 nan 0.000 0.476 240 Y N -0.221 120.107 120.300 0.047 0.000 2.506 240 Y HA 0.414 4.962 4.550 -0.003 0.000 0.287 240 Y C 1.438 177.351 175.900 0.022 0.000 1.147 240 Y CA -0.399 57.710 58.100 0.015 0.000 1.241 240 Y CB 0.177 38.620 38.460 -0.029 0.000 1.279 240 Y HN 0.112 nan 8.280 nan 0.000 0.527 241 E N 1.809 122.127 120.200 0.197 0.000 2.316 241 E HA 0.132 4.480 4.350 -0.003 0.000 0.275 241 E C -0.262 176.372 176.600 0.058 0.000 1.029 241 E CA -0.028 56.449 56.400 0.129 0.000 0.871 241 E CB 1.331 31.125 29.700 0.157 0.000 1.022 241 E HN 0.106 nan 8.360 nan 0.000 0.418 242 S N 2.162 117.869 115.700 0.013 0.000 2.584 242 S HA 0.017 4.485 4.470 -0.003 0.000 0.270 242 S C 0.528 175.063 174.600 -0.108 0.000 1.346 242 S CA -0.292 57.881 58.200 -0.044 0.000 1.018 242 S CB 0.669 63.835 63.200 -0.057 0.000 0.899 242 S HN 0.341 nan 8.310 nan 0.000 0.542 243 K N 2.971 123.276 120.400 -0.160 0.000 2.383 243 K HA 0.130 4.448 4.320 -0.003 0.000 0.286 243 K C -2.296 174.070 176.600 -0.389 0.000 1.051 243 K CA -1.419 54.707 56.287 -0.268 0.000 0.974 243 K CB 0.156 32.497 32.500 -0.265 0.000 0.968 243 K HN 0.267 nan 8.250 nan 0.000 0.475 244 P HA -0.014 nan 4.420 nan 0.000 0.275 244 P C 0.192 176.910 177.300 -0.971 0.000 1.228 244 P CA -0.268 62.254 63.100 -0.964 0.000 0.786 244 P CB 1.363 32.002 31.700 -1.770 0.000 0.927 245 S N 1.116 116.424 115.700 -0.653 0.000 2.447 245 S HA -0.154 4.314 4.470 -0.003 0.000 0.233 245 S C 1.558 176.005 174.600 -0.255 0.000 1.006 245 S CA 0.497 58.494 58.200 -0.338 0.000 0.957 245 S CB -1.315 61.799 63.200 -0.144 0.000 0.773 245 S HN 0.696 nan 8.310 nan 0.000 0.507 246 W N 1.619 122.838 121.300 -0.134 0.000 2.468 246 W HA 0.188 4.846 4.660 -0.003 0.000 0.262 246 W C 1.713 178.089 176.519 -0.238 0.000 1.241 246 W CA 0.536 57.799 57.345 -0.136 0.000 1.232 246 W CB -0.691 28.696 29.460 -0.122 0.000 1.124 246 W HN 0.255 nan 8.180 nan 0.000 0.597 247 Q N 1.196 120.656 119.800 -0.567 0.000 2.444 247 Q HA -0.066 4.272 4.340 -0.003 0.000 0.206 247 Q C 2.238 178.065 176.000 -0.288 0.000 0.948 247 Q CA 1.053 56.538 55.803 -0.530 0.000 0.946 247 Q CB -0.120 28.186 28.738 -0.721 0.000 1.027 247 Q HN 0.535 nan 8.270 nan 0.000 0.513 248 S N -0.429 115.149 115.700 -0.203 0.000 2.442 248 S HA -0.105 4.363 4.470 -0.003 0.000 0.236 248 S C 1.833 176.396 174.600 -0.063 0.000 1.007 248 S CA 0.779 58.897 58.200 -0.136 0.000 0.965 248 S CB -0.303 62.837 63.200 -0.101 0.000 0.773 248 S HN 0.252 nan 8.310 nan 0.000 0.504 249 V N 1.620 121.549 119.914 0.024 0.000 2.913 249 V HA 0.077 4.195 4.120 -0.003 0.000 0.260 249 V C 0.643 176.770 176.094 0.055 0.000 1.098 249 V CA 0.880 63.239 62.300 0.098 0.000 1.121 249 V CB -0.290 31.675 31.823 0.237 0.000 0.714 249 V HN 0.519 nan 8.190 nan 0.000 0.487 250 V N 1.720 121.581 119.914 -0.088 0.000 2.299 250 V HA 0.255 4.373 4.120 -0.003 0.000 0.255 250 V C 0.566 176.546 176.094 -0.191 0.000 1.100 250 V CA 0.248 62.409 62.300 -0.232 0.000 0.938 250 V CB 0.321 31.766 31.823 -0.631 0.000 1.139 250 V HN 0.399 nan 8.190 nan 0.000 0.490 251 S N 3.638 119.281 115.700 -0.096 0.000 2.585 251 S HA 0.524 4.993 4.470 -0.003 0.000 0.273 251 S C 1.260 175.814 174.600 -0.077 0.000 1.339 251 S CA 0.653 58.808 58.200 -0.076 0.000 1.028 251 S CB 0.872 64.052 63.200 -0.034 0.000 0.906 251 S HN 1.726 nan 8.310 nan 0.000 0.528 252 G N 1.798 110.558 108.800 -0.066 0.000 2.137 252 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.237 252 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.237 252 G C 0.077 174.952 174.900 -0.043 0.000 1.002 252 G CA 0.350 45.426 45.100 -0.040 0.000 0.702 252 G HN 1.334 nan 8.290 nan 0.000 0.515 253 T N -1.493 113.005 114.554 -0.094 0.000 2.932 253 T HA 0.812 5.160 4.350 -0.003 0.000 0.289 253 T C -2.011 172.594 174.700 -0.158 0.000 1.039 253 T CA -1.284 60.754 62.100 -0.104 0.000 1.024 253 T CB 3.027 71.781 68.868 -0.191 0.000 1.090 253 T HN 0.147 nan 8.240 nan 0.000 0.496 254 P HA 0.288 nan 4.420 nan 0.000 0.274 254 P C 0.746 177.916 177.300 -0.216 0.000 1.256 254 P CA -0.359 62.582 63.100 -0.264 0.000 0.795 254 P CB 0.097 31.509 31.700 -0.480 0.000 1.038 255 G N 1.067 109.765 108.800 -0.170 0.000 3.397 255 G HA2 0.049 4.007 3.960 -0.003 0.000 0.248 255 G HA3 0.049 4.007 3.960 -0.003 0.000 0.248 255 G C 0.369 175.197 174.900 -0.120 0.000 1.284 255 G CA -0.183 44.834 45.100 -0.139 0.000 1.570 255 G HN 0.229 nan 8.290 nan 0.000 0.587 256 R N -0.271 120.156 120.500 -0.122 0.000 2.888 256 R HA 0.407 4.746 4.340 -0.003 0.000 0.266 256 R C -0.377 175.897 176.300 -0.042 0.000 1.020 256 R CA -1.207 54.872 56.100 -0.035 0.000 0.963 256 R CB 0.965 31.317 30.300 0.086 0.000 1.197 256 R HN 0.115 nan 8.270 nan 0.000 0.481 257 R N 2.515 123.016 120.500 0.002 0.000 2.446 257 R HA 0.118 4.457 4.340 -0.003 0.000 0.314 257 R C -0.556 175.795 176.300 0.086 0.000 1.003 257 R CA 0.192 56.287 56.100 -0.008 0.000 1.018 257 R CB -0.423 29.901 30.300 0.041 0.000 0.945 257 R HN 0.462 nan 8.270 nan 0.000 0.419 258 L N 6.407 127.648 121.223 0.030 0.000 2.334 258 L HA 0.450 4.788 4.340 -0.003 0.000 0.277 258 L C 0.034 177.099 176.870 0.326 0.000 1.075 258 L CA -0.912 54.030 54.840 0.169 0.000 0.804 258 L CB 0.848 42.743 42.059 -0.272 0.000 1.174 258 L HN 0.509 nan 8.230 nan 0.000 0.438 259 L N 1.395 122.891 121.223 0.456 0.000 2.469 259 L HA 0.816 5.154 4.340 -0.003 0.000 0.256 259 L C -2.938 174.061 176.870 0.214 0.000 1.006 259 L CA -1.701 53.340 54.840 0.335 0.000 0.832 259 L CB 1.712 43.881 42.059 0.183 0.000 1.421 259 L HN 0.187 nan 8.230 nan 0.000 0.410 260 P HA 0.254 nan 4.420 nan 0.000 0.282 260 P C -0.842 176.529 177.300 0.119 0.000 1.287 260 P CA -0.079 63.047 63.100 0.044 0.000 0.792 260 P CB 1.103 32.761 31.700 -0.070 0.000 1.163 261 D N -0.643 119.829 120.400 0.121 0.000 2.149 261 D HA 0.089 4.727 4.640 -0.003 0.000 0.206 261 D C 1.031 177.285 176.300 -0.077 0.000 0.967 261 D CA 1.330 55.455 54.000 0.208 0.000 0.848 261 D CB 0.282 41.223 40.800 0.236 0.000 0.998 261 D HN 0.458 nan 8.370 nan 0.000 0.474 262 I N -3.081 117.341 120.570 -0.247 0.000 3.191 262 I HA 0.565 4.733 4.170 -0.003 0.000 0.313 262 I C -1.099 174.788 176.117 -0.383 0.000 1.193 262 I CA -0.824 60.236 61.300 -0.400 0.000 0.968 262 I CB 2.573 40.207 38.000 -0.609 0.000 1.262 262 I HN -0.373 nan 8.210 nan 0.000 0.456 263 S N 0.856 116.238 115.700 -0.529 0.000 2.556 263 S HA 0.833 5.301 4.470 -0.003 0.000 0.271 263 S C -1.237 172.932 174.600 -0.718 0.000 1.135 263 S CA -0.407 57.560 58.200 -0.388 0.000 0.858 263 S CB 1.905 64.961 63.200 -0.240 0.000 1.114 263 S HN 0.547 nan 8.310 nan 0.000 0.468 264 F N 0.295 120.156 119.950 -0.150 0.000 2.790 264 F HA 0.420 4.945 4.527 -0.003 0.000 0.337 264 F C 0.024 175.780 175.800 -0.074 0.000 1.163 264 F CA -1.014 56.876 58.000 -0.183 0.000 0.997 264 F CB 0.437 39.196 39.000 -0.402 0.000 1.437 264 F HN 0.450 nan 8.300 nan 0.000 0.512 265 D N 0.339 120.857 120.400 0.197 0.000 2.583 265 D HA 0.328 4.966 4.640 -0.003 0.000 0.232 265 D C 0.183 176.431 176.300 -0.087 0.000 1.128 265 D CA 0.978 55.022 54.000 0.075 0.000 0.859 265 D CB 1.137 42.004 40.800 0.112 0.000 1.169 265 D HN 0.666 nan 8.370 nan 0.000 0.481 266 A N 3.091 125.782 122.820 -0.214 0.000 2.334 266 A HA 0.494 4.812 4.320 -0.003 0.000 0.184 266 A C 0.738 177.739 177.584 -0.971 0.000 1.594 266 A CA 0.482 52.181 52.037 -0.563 0.000 1.162 266 A CB -0.146 18.507 19.000 -0.579 0.000 1.426 266 A HN 0.676 nan 8.150 nan 0.000 0.494 267 A N 0.583 123.002 122.820 -0.668 0.000 2.477 267 A HA 0.343 4.662 4.320 -0.003 0.000 0.246 267 A C 1.183 178.580 177.584 -0.312 0.000 1.078 267 A CA 0.354 52.067 52.037 -0.540 0.000 0.770 267 A CB 0.287 19.259 19.000 -0.046 0.000 1.011 267 A HN 0.376 nan 8.150 nan 0.000 0.494 268 Q N 2.651 122.327 119.800 -0.207 0.000 2.084 268 Q HA -0.161 4.178 4.340 -0.003 0.000 0.202 268 Q C 1.803 177.747 176.000 -0.092 0.000 0.978 268 Q CA 2.258 57.974 55.803 -0.145 0.000 0.844 268 Q CB -0.474 28.186 28.738 -0.131 0.000 0.898 268 Q HN 0.965 nan 8.270 nan 0.000 0.426 269 G N -0.038 108.731 108.800 -0.051 0.000 2.535 269 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.218 269 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.218 269 G C 1.049 175.900 174.900 -0.082 0.000 1.122 269 G CA 1.368 46.437 45.100 -0.052 0.000 0.769 269 G HN 0.521 nan 8.290 nan 0.000 0.549 270 T N -2.808 111.697 114.554 -0.082 0.000 3.339 270 T HA 0.539 4.887 4.350 -0.003 0.000 0.292 270 T C 1.019 175.767 174.700 0.082 0.000 1.012 270 T CA 0.251 62.329 62.100 -0.037 0.000 0.937 270 T CB 0.886 69.693 68.868 -0.102 0.000 1.164 270 T HN 0.221 nan 8.240 nan 0.000 0.509 271 G N 1.209 110.017 108.800 0.014 0.000 2.508 271 G HA2 0.639 4.597 3.960 -0.003 0.000 0.278 271 G HA3 0.639 4.597 3.960 -0.003 0.000 0.278 271 G C -0.142 174.840 174.900 0.137 0.000 1.389 271 G CA -0.519 44.606 45.100 0.042 0.000 1.050 271 G HN 0.721 nan 8.290 nan 0.000 0.522 272 A N -1.078 121.820 122.820 0.130 0.000 2.312 272 A HA 0.656 4.974 4.320 -0.003 0.000 0.326 272 A C -0.265 177.325 177.584 0.011 0.000 1.172 272 A CA -0.578 51.549 52.037 0.150 0.000 0.821 272 A CB 0.722 19.870 19.000 0.246 0.000 1.166 272 A HN 0.513 nan 8.150 nan 0.000 0.493 273 L N 3.567 124.770 121.223 -0.034 0.000 2.295 273 L HA 0.321 4.659 4.340 -0.003 0.000 0.288 273 L C -0.683 176.101 176.870 -0.144 0.000 1.079 273 L CA -0.141 54.633 54.840 -0.109 0.000 0.830 273 L CB 0.193 42.168 42.059 -0.140 0.000 1.200 273 L HN 0.463 nan 8.230 nan 0.000 0.438 274 I N 3.158 123.636 120.570 -0.154 0.000 2.509 274 I HA 0.268 4.436 4.170 -0.003 0.000 0.293 274 I C -0.227 175.802 176.117 -0.148 0.000 1.020 274 I CA -0.757 60.471 61.300 -0.120 0.000 1.088 274 I CB 1.721 39.694 38.000 -0.045 0.000 1.267 274 I HN 0.347 nan 8.210 nan 0.000 0.430 275 Y N 4.692 125.029 120.300 0.061 0.000 2.436 275 Y HA 0.190 4.738 4.550 -0.003 0.000 0.336 275 Y C 0.950 176.872 175.900 0.037 0.000 1.049 275 Y CA 0.214 58.352 58.100 0.063 0.000 1.294 275 Y CB 0.445 38.962 38.460 0.094 0.000 1.179 275 Y HN 0.482 nan 8.280 nan 0.000 0.520 276 N N 3.464 122.277 118.700 0.188 0.000 2.519 276 N HA 0.097 4.835 4.740 -0.003 0.000 0.286 276 N C -1.268 174.384 175.510 0.237 0.000 1.079 276 N CA -0.565 52.575 53.050 0.150 0.000 0.878 276 N CB 0.485 39.048 38.487 0.127 0.000 1.375 276 N HN 0.776 nan 8.380 nan 0.000 0.514 277 Y N 2.378 122.719 120.300 0.069 0.000 3.491 277 Y HA -0.299 4.250 4.550 -0.002 0.000 0.215 277 Y C 1.498 177.438 175.900 0.067 0.000 1.219 277 Y CA 1.665 59.798 58.100 0.054 0.000 1.485 277 Y CB -1.476 37.005 38.460 0.036 0.000 1.450 277 Y HN 0.956 nan 8.280 nan 0.000 0.603 278 G N -1.541 107.357 108.800 0.163 0.000 2.199 278 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.254 278 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.254 278 G C 0.040 175.073 174.900 0.222 0.000 0.982 278 G CA 0.316 45.509 45.100 0.155 0.000 0.632 278 G HN 0.368 nan 8.290 nan 0.000 0.529 279 Q N -0.292 119.637 119.800 0.215 0.000 2.312 279 Q HA 0.631 4.970 4.340 -0.003 0.000 0.263 279 Q C -0.398 175.676 176.000 0.124 0.000 0.995 279 Q CA -0.915 54.988 55.803 0.166 0.000 0.853 279 Q CB 2.204 31.005 28.738 0.106 0.000 1.300 279 Q HN 0.297 nan 8.270 nan 0.000 0.448 280 L N 2.864 124.113 121.223 0.042 0.000 2.360 280 L HA 0.152 4.491 4.340 -0.003 0.000 0.276 280 L C -0.448 176.372 176.870 -0.084 0.000 1.121 280 L CA 0.801 55.556 54.840 -0.141 0.000 0.845 280 L CB 0.504 42.414 42.059 -0.248 0.000 1.143 280 L HN 0.508 nan 8.230 nan 0.000 0.452 281 Q N 3.607 123.352 119.800 -0.092 0.000 2.397 281 Q HA 0.386 4.725 4.340 -0.003 0.000 0.275 281 Q C -1.357 174.594 176.000 -0.082 0.000 1.090 281 Q CA -0.755 55.008 55.803 -0.067 0.000 0.809 281 Q CB 2.411 31.126 28.738 -0.038 0.000 1.362 281 Q HN 0.563 nan 8.270 nan 0.000 0.431 282 Q N 2.628 122.381 119.800 -0.078 0.000 2.331 282 Q HA 0.482 4.820 4.340 -0.003 0.000 0.257 282 Q C -1.337 174.614 176.000 -0.081 0.000 0.957 282 Q CA -0.110 55.645 55.803 -0.080 0.000 0.923 282 Q CB 0.622 29.309 28.738 -0.086 0.000 1.212 282 Q HN 0.545 nan 8.270 nan 0.000 0.443 283 I N 2.916 123.443 120.570 -0.072 0.000 2.608 283 I HA 0.625 4.794 4.170 -0.003 0.000 0.295 283 I C 0.314 176.368 176.117 -0.106 0.000 1.049 283 I CA -0.853 60.394 61.300 -0.088 0.000 1.063 283 I CB 2.246 40.207 38.000 -0.064 0.000 1.248 283 I HN 0.749 nan 8.210 nan 0.000 0.424 284 G N 2.485 111.185 108.800 -0.168 0.000 3.262 284 G HA2 0.863 4.822 3.960 -0.003 0.000 0.229 284 G HA3 0.863 4.822 3.960 -0.003 0.000 0.229 284 G C -0.466 174.262 174.900 -0.287 0.000 1.280 284 G CA -0.657 44.281 45.100 -0.271 0.000 0.951 284 G HN 1.078 nan 8.290 nan 0.000 0.589 285 G N -2.510 105.941 108.800 -0.582 0.000 2.515 285 G HA2 0.343 4.302 3.960 -0.003 0.000 0.686 285 G HA3 0.343 4.302 3.960 -0.003 0.000 0.686 285 G C 0.711 175.402 174.900 -0.347 0.000 1.274 285 G CA 0.644 45.495 45.100 -0.415 0.000 0.874 285 G HN 1.716 nan 8.290 nan 0.000 0.631 286 T N -1.723 112.812 114.554 -0.031 0.000 3.051 286 T HA 0.049 4.398 4.350 -0.003 0.000 0.269 286 T C 2.316 177.053 174.700 0.061 0.000 1.127 286 T CA 2.051 64.190 62.100 0.065 0.000 1.107 286 T CB -0.069 68.919 68.868 0.201 0.000 0.898 286 T HN 0.824 nan 8.240 nan 0.000 0.517 287 S N 1.041 116.783 115.700 0.069 0.000 2.442 287 S HA 0.032 4.501 4.470 -0.003 0.000 0.236 287 S C 1.651 176.265 174.600 0.023 0.000 1.007 287 S CA 0.857 59.100 58.200 0.073 0.000 0.965 287 S CB -0.383 62.863 63.200 0.077 0.000 0.773 287 S HN 0.484 nan 8.310 nan 0.000 0.504 288 L N 1.552 122.750 121.223 -0.042 0.000 2.102 288 L HA 0.303 4.641 4.340 -0.003 0.000 0.202 288 L C 2.277 179.084 176.870 -0.104 0.000 1.076 288 L CA 1.601 56.395 54.840 -0.077 0.000 0.761 288 L CB -1.158 40.833 42.059 -0.114 0.000 0.921 288 L HN 0.164 nan 8.230 nan 0.000 0.444 289 A N -0.972 121.804 122.820 -0.074 0.000 1.883 289 A HA -0.250 4.069 4.320 -0.003 0.000 0.217 289 A C 2.518 180.108 177.584 0.011 0.000 1.186 289 A CA 2.144 54.171 52.037 -0.017 0.000 0.624 289 A CB -1.288 17.747 19.000 0.058 0.000 0.822 289 A HN 0.569 nan 8.150 nan 0.000 0.444 290 S N -0.150 115.582 115.700 0.053 0.000 2.353 290 S HA -0.093 4.375 4.470 -0.003 0.000 0.222 290 S C -0.140 174.492 174.600 0.053 0.000 1.035 290 S CA 1.628 59.892 58.200 0.106 0.000 1.025 290 S CB -0.895 62.381 63.200 0.127 0.000 0.902 290 S HN 0.455 nan 8.310 nan 0.000 0.440 291 P HA -0.028 nan 4.420 nan 0.000 0.220 291 P C 1.447 178.658 177.300 -0.147 0.000 1.148 291 P CA 0.979 64.053 63.100 -0.043 0.000 0.803 291 P CB -0.249 31.443 31.700 -0.013 0.000 0.782 292 I N -1.197 119.216 120.570 -0.262 0.000 2.179 292 I HA -0.251 3.918 4.170 -0.003 0.000 0.242 292 I C 2.498 178.274 176.117 -0.569 0.000 1.088 292 I CA 1.516 62.537 61.300 -0.465 0.000 1.357 292 I CB -0.702 36.863 38.000 -0.724 0.000 1.051 292 I HN -0.143 nan 8.210 nan 0.000 0.409 293 F N 1.242 120.727 119.950 -0.774 0.000 2.095 293 F HA -0.254 4.271 4.527 -0.003 0.000 0.298 293 F C 2.416 178.096 175.800 -0.200 0.000 1.104 293 F CA 1.629 59.244 58.000 -0.641 0.000 1.232 293 F CB -0.157 38.673 39.000 -0.282 0.000 0.987 293 F HN -0.235 nan 8.300 nan 0.000 0.475 294 V N 0.716 120.427 119.914 -0.338 0.000 2.287 294 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 294 V C 2.741 178.684 176.094 -0.250 0.000 1.053 294 V CA 2.090 64.203 62.300 -0.312 0.000 1.027 294 V CB -1.623 30.136 31.823 -0.106 0.000 0.646 294 V HN 0.598 nan 8.190 nan 0.000 0.447 295 G N -0.533 108.151 108.800 -0.193 0.000 2.402 295 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.216 295 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.216 295 G C 1.574 176.395 174.900 -0.132 0.000 1.162 295 G CA 0.850 45.875 45.100 -0.125 0.000 0.777 295 G HN 0.466 nan 8.290 nan 0.000 0.539 296 L N -0.976 120.140 121.223 -0.178 0.000 2.056 296 L HA -0.028 4.310 4.340 -0.003 0.000 0.207 296 L C 2.644 179.480 176.870 -0.058 0.000 1.078 296 L CA 1.035 55.813 54.840 -0.102 0.000 0.749 296 L CB -0.430 41.558 42.059 -0.119 0.000 0.901 296 L HN 0.457 nan 8.230 nan 0.000 0.433 297 W N 1.077 122.123 121.300 -0.424 0.000 2.388 297 W HA -0.196 4.462 4.660 -0.003 0.000 0.294 297 W C 2.347 178.720 176.519 -0.244 0.000 1.212 297 W CA 1.129 58.243 57.345 -0.385 0.000 1.271 297 W CB 0.130 29.085 29.460 -0.841 0.000 1.126 297 W HN 0.169 nan 8.180 nan 0.000 0.535 298 A N 1.172 123.840 122.820 -0.255 0.000 1.972 298 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 298 A C 1.947 179.380 177.584 -0.251 0.000 1.169 298 A CA 1.491 53.360 52.037 -0.281 0.000 0.635 298 A CB -0.729 18.171 19.000 -0.166 0.000 0.810 298 A HN 0.368 nan 8.150 nan 0.000 0.446 299 R N -0.447 119.944 120.500 -0.181 0.000 2.073 299 R HA -0.054 4.285 4.340 -0.003 0.000 0.234 299 R C 1.955 178.138 176.300 -0.195 0.000 1.134 299 R CA 1.526 57.541 56.100 -0.141 0.000 0.952 299 R CB -0.550 29.706 30.300 -0.073 0.000 0.850 299 R HN 0.489 nan 8.270 nan 0.000 0.433 300 L N 0.700 121.767 121.223 -0.260 0.000 2.141 300 L HA -0.180 4.159 4.340 -0.003 0.000 0.209 300 L C 2.641 179.236 176.870 -0.459 0.000 1.094 300 L CA 0.995 55.638 54.840 -0.329 0.000 0.763 300 L CB -0.425 41.432 42.059 -0.337 0.000 0.908 300 L HN 0.229 nan 8.230 nan 0.000 0.437 301 Q N -0.376 119.057 119.800 -0.612 0.000 2.050 301 Q HA -0.169 4.170 4.340 -0.003 0.000 0.202 301 Q C 2.448 178.281 176.000 -0.277 0.000 0.980 301 Q CA 1.668 57.177 55.803 -0.490 0.000 0.840 301 Q CB -0.347 28.090 28.738 -0.500 0.000 0.898 301 Q HN 0.395 nan 8.270 nan 0.000 0.424 302 S N 0.756 116.320 115.700 -0.226 0.000 2.399 302 S HA -0.077 4.391 4.470 -0.003 0.000 0.231 302 S C 1.854 176.378 174.600 -0.127 0.000 1.022 302 S CA 0.883 58.996 58.200 -0.146 0.000 0.983 302 S CB -0.107 63.023 63.200 -0.117 0.000 0.803 302 S HN 0.488 nan 8.310 nan 0.000 0.480 303 A N 1.349 124.085 122.820 -0.141 0.000 2.168 303 A HA 0.054 4.372 4.320 -0.003 0.000 0.215 303 A C 1.238 178.759 177.584 -0.106 0.000 1.152 303 A CA 0.806 52.778 52.037 -0.109 0.000 0.716 303 A CB -0.081 18.855 19.000 -0.106 0.000 0.794 303 A HN 0.453 nan 8.150 nan 0.000 0.465 304 N N -0.402 118.218 118.700 -0.132 0.000 2.433 304 N HA 0.129 4.868 4.740 -0.003 0.000 0.270 304 N C -0.415 175.038 175.510 -0.096 0.000 1.354 304 N CA 0.452 53.436 53.050 -0.110 0.000 0.889 304 N CB 0.813 39.221 38.487 -0.132 0.000 1.285 304 N HN 0.153 nan 8.380 nan 0.000 0.503 305 S N 1.560 117.208 115.700 -0.088 0.000 3.587 305 S HA -0.190 4.278 4.470 -0.003 0.000 0.337 305 S C 0.331 174.887 174.600 -0.074 0.000 1.119 305 S CA 0.457 58.616 58.200 -0.069 0.000 0.976 305 S CB -1.217 61.954 63.200 -0.047 0.000 0.922 305 S HN 0.553 nan 8.310 nan 0.000 0.503 306 N N -1.361 117.273 118.700 -0.110 0.000 2.693 306 N HA -0.217 4.522 4.740 -0.003 0.000 0.249 306 N C 0.817 176.283 175.510 -0.072 0.000 1.119 306 N CA 1.294 54.278 53.050 -0.110 0.000 0.717 306 N CB -1.711 36.729 38.487 -0.079 0.000 1.071 306 N HN 1.002 nan 8.380 nan 0.000 0.555 307 S N -1.509 114.151 115.700 -0.067 0.000 2.540 307 S HA 0.223 4.692 4.470 -0.003 0.000 0.218 307 S C 0.633 175.234 174.600 0.002 0.000 0.977 307 S CA -0.510 57.676 58.200 -0.023 0.000 0.918 307 S CB 0.327 63.517 63.200 -0.018 0.000 0.806 307 S HN 0.310 nan 8.310 nan 0.000 0.496 308 L N 2.562 123.772 121.223 -0.022 0.000 2.360 308 L HA 0.529 4.867 4.340 -0.003 0.000 0.276 308 L C 1.261 178.226 176.870 0.159 0.000 1.121 308 L CA -0.477 54.407 54.840 0.074 0.000 0.845 308 L CB 0.294 42.365 42.059 0.020 0.000 1.143 308 L HN 0.309 nan 8.230 nan 0.000 0.452 309 G N 1.943 110.844 108.800 0.169 0.000 2.508 309 G HA2 0.191 4.150 3.960 -0.003 0.000 0.278 309 G HA3 0.191 4.150 3.960 -0.003 0.000 0.278 309 G C -0.677 174.367 174.900 0.241 0.000 1.389 309 G CA -0.600 44.607 45.100 0.178 0.000 1.050 309 G HN 0.432 nan 8.290 nan 0.000 0.522 310 F N 1.936 121.923 119.950 0.062 0.000 2.590 310 F HA 0.258 4.783 4.527 -0.003 0.000 0.389 310 F C -0.892 174.816 175.800 -0.153 0.000 1.049 310 F CA -2.041 55.964 58.000 0.009 0.000 1.199 310 F CB 1.129 40.125 39.000 -0.006 0.000 1.058 310 F HN 0.115 nan 8.300 nan 0.000 0.556 311 P HA 0.145 nan 4.420 nan 0.000 0.262 311 P C 0.769 177.358 177.300 -1.186 0.000 1.304 311 P CA 0.685 63.207 63.100 -0.963 0.000 0.859 311 P CB 0.236 31.186 31.700 -1.250 0.000 1.310 312 A N 1.537 123.576 122.820 -1.301 0.000 1.865 312 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 312 A C 2.429 179.425 177.584 -0.980 0.000 1.191 312 A CA 2.170 53.669 52.037 -0.897 0.000 0.623 312 A CB -1.443 17.026 19.000 -0.885 0.000 0.826 312 A HN 0.244 nan 8.150 nan 0.000 0.444 313 A N -0.825 121.162 122.820 -1.388 0.000 1.902 313 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 313 A C 2.454 179.774 177.584 -0.440 0.000 1.181 313 A CA 2.124 53.645 52.037 -0.861 0.000 0.623 313 A CB -0.883 17.787 19.000 -0.551 0.000 0.818 313 A HN 0.455 nan 8.150 nan 0.000 0.443 314 S N -0.959 114.341 115.700 -0.667 0.000 2.368 314 S HA -0.087 4.381 4.470 -0.003 0.000 0.225 314 S C 1.632 175.848 174.600 -0.641 0.000 1.030 314 S CA 1.258 58.929 58.200 -0.881 0.000 0.999 314 S CB -0.569 61.530 63.200 -1.835 0.000 0.844 314 S HN 0.606 nan 8.310 nan 0.000 0.459 315 F N -0.057 119.635 119.950 -0.430 0.000 2.095 315 F HA -0.195 4.331 4.527 -0.003 0.000 0.298 315 F C 2.218 177.820 175.800 -0.330 0.000 1.104 315 F CA 1.142 58.999 58.000 -0.239 0.000 1.232 315 F CB -0.371 38.513 39.000 -0.192 0.000 0.987 315 F HN 0.205 nan 8.300 nan 0.000 0.475 316 Y N 0.311 120.624 120.300 0.021 0.000 2.200 316 Y HA -0.253 4.295 4.550 -0.003 0.000 0.290 316 Y C 2.845 178.713 175.900 -0.053 0.000 1.137 316 Y CA 1.508 59.690 58.100 0.137 0.000 1.163 316 Y CB -0.861 37.841 38.460 0.403 0.000 0.988 316 Y HN 0.041 nan 8.280 nan 0.000 0.518 317 S N -0.523 115.212 115.700 0.058 0.000 2.371 317 S HA -0.131 4.337 4.470 -0.003 0.000 0.224 317 S C 2.249 176.793 174.600 -0.092 0.000 1.029 317 S CA 0.724 58.926 58.200 0.003 0.000 0.978 317 S CB -0.847 62.359 63.200 0.010 0.000 0.833 317 S HN 0.321 nan 8.310 nan 0.000 0.466 318 A N 2.007 124.728 122.820 -0.166 0.000 1.873 318 A HA 0.164 4.482 4.320 -0.003 0.000 0.215 318 A C 2.253 179.580 177.584 -0.429 0.000 1.186 318 A CA 1.396 53.255 52.037 -0.295 0.000 0.616 318 A CB -0.799 17.960 19.000 -0.401 0.000 0.823 318 A HN 0.567 nan 8.150 nan 0.000 0.442 319 I N 0.684 120.908 120.570 -0.576 0.000 2.286 319 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 319 I C 2.832 178.475 176.117 -0.790 0.000 1.104 319 I CA 1.378 62.197 61.300 -0.802 0.000 1.397 319 I CB -0.282 36.930 38.000 -1.312 0.000 1.072 319 I HN 0.480 nan 8.210 nan 0.000 0.417 320 S N 0.519 115.743 115.700 -0.793 0.000 2.400 320 S HA -0.184 4.284 4.470 -0.003 0.000 0.232 320 S C 2.001 176.517 174.600 -0.140 0.000 1.025 320 S CA 1.440 59.439 58.200 -0.335 0.000 0.993 320 S CB -0.722 62.482 63.200 0.008 0.000 0.808 320 S HN 0.552 nan 8.310 nan 0.000 0.478 321 S N 0.036 115.654 115.700 -0.136 0.000 2.524 321 S HA 0.181 4.649 4.470 -0.003 0.000 0.216 321 S C 0.445 175.014 174.600 -0.052 0.000 0.987 321 S CA 0.093 58.265 58.200 -0.047 0.000 0.909 321 S CB -0.135 63.070 63.200 0.008 0.000 0.781 321 S HN 0.434 nan 8.310 nan 0.000 0.521 322 T N 3.319 117.793 114.554 -0.133 0.000 3.428 322 T HA 0.364 4.713 4.350 -0.003 0.000 0.301 322 T C -2.597 172.003 174.700 -0.168 0.000 1.323 322 T CA -0.990 61.042 62.100 -0.114 0.000 1.647 322 T CB 1.497 70.285 68.868 -0.132 0.000 0.871 322 T HN 0.038 nan 8.240 nan 0.000 0.627 323 P HA -0.118 nan 4.420 nan 0.000 0.223 323 P C 1.700 178.928 177.300 -0.120 0.000 1.144 323 P CA 0.872 63.903 63.100 -0.114 0.000 0.783 323 P CB -0.031 31.643 31.700 -0.042 0.000 0.771 324 S N -0.925 114.713 115.700 -0.103 0.000 2.507 324 S HA -0.039 4.429 4.470 -0.003 0.000 0.235 324 S C 1.731 176.234 174.600 -0.161 0.000 0.988 324 S CA 0.546 58.682 58.200 -0.108 0.000 0.944 324 S CB -1.440 61.724 63.200 -0.061 0.000 0.762 324 S HN 0.139 nan 8.310 nan 0.000 0.526 325 L N 1.502 122.610 121.223 -0.192 0.000 2.478 325 L HA 0.201 4.539 4.340 -0.003 0.000 0.223 325 L C 0.673 177.387 176.870 -0.260 0.000 1.140 325 L CA -0.029 54.680 54.840 -0.218 0.000 0.842 325 L CB -0.377 41.518 42.059 -0.273 0.000 0.953 325 L HN 0.402 nan 8.230 nan 0.000 0.452 326 V N -5.409 114.340 119.914 -0.275 0.000 3.102 326 V HA 0.433 4.551 4.120 -0.003 0.000 0.312 326 V C -0.425 175.466 176.094 -0.338 0.000 1.135 326 V CA -0.959 61.169 62.300 -0.287 0.000 1.022 326 V CB 1.851 33.554 31.823 -0.199 0.000 1.056 326 V HN -0.027 nan 8.190 nan 0.000 0.436 327 H N 1.714 120.709 119.070 -0.124 0.000 2.761 327 H HA 0.383 4.937 4.556 -0.003 0.000 0.284 327 H C -0.893 174.420 175.328 -0.026 0.000 1.105 327 H CA -0.144 55.859 56.048 -0.075 0.000 1.352 327 H CB 1.172 30.882 29.762 -0.087 0.000 1.423 327 H HN 0.879 nan 8.280 nan 0.000 0.464 328 D N 3.799 124.256 120.400 0.095 0.000 2.339 328 D HA 0.045 4.683 4.640 -0.003 0.000 0.256 328 D C -0.194 176.145 176.300 0.064 0.000 1.214 328 D CA -0.289 53.747 54.000 0.059 0.000 0.877 328 D CB 0.709 41.544 40.800 0.058 0.000 1.111 328 D HN 0.124 nan 8.370 nan 0.000 0.478 329 V N 5.548 125.477 119.914 0.024 0.000 2.555 329 V HA 0.130 4.248 4.120 -0.003 0.000 0.286 329 V C 1.335 177.429 176.094 -0.001 0.000 1.044 329 V CA 0.289 62.603 62.300 0.023 0.000 1.026 329 V CB 1.238 33.056 31.823 -0.009 0.000 0.981 329 V HN 0.594 nan 8.190 nan 0.000 0.480 330 K N 1.870 122.280 120.400 0.016 0.000 2.491 330 K HA 0.199 4.517 4.320 -0.003 0.000 0.211 330 K C 0.445 177.049 176.600 0.007 0.000 1.210 330 K CA 0.080 56.372 56.287 0.008 0.000 1.003 330 K CB 1.151 33.663 32.500 0.019 0.000 1.009 330 K HN 0.563 nan 8.250 nan 0.000 0.577 331 S N 0.412 116.121 115.700 0.016 0.000 2.473 331 S HA 0.716 5.184 4.470 -0.003 0.000 0.307 331 S C -0.263 174.352 174.600 0.025 0.000 1.094 331 S CA 0.031 58.241 58.200 0.017 0.000 1.070 331 S CB 1.312 64.520 63.200 0.015 0.000 1.019 331 S HN 0.478 nan 8.310 nan 0.000 0.480 332 G N 3.325 112.136 108.800 0.019 0.000 2.353 332 G HA2 0.083 4.041 3.960 -0.003 0.000 0.615 332 G HA3 0.083 4.041 3.960 -0.003 0.000 0.615 332 G C -1.569 173.336 174.900 0.007 0.000 1.280 332 G CA -0.402 44.711 45.100 0.022 0.000 1.000 332 G HN 1.228 nan 8.290 nan 0.000 0.516 333 N N -1.030 117.669 118.700 -0.001 0.000 2.610 333 N HA 0.459 5.197 4.740 -0.003 0.000 0.264 333 N C -0.577 174.904 175.510 -0.049 0.000 1.348 333 N CA -0.424 52.615 53.050 -0.018 0.000 0.819 333 N CB 1.830 40.303 38.487 -0.022 0.000 1.521 333 N HN 0.887 nan 8.380 nan 0.000 0.497 334 N N -0.614 118.037 118.700 -0.081 0.000 2.458 334 N HA 0.259 4.997 4.740 -0.003 0.000 0.274 334 N C -0.083 175.294 175.510 -0.221 0.000 1.242 334 N CA -0.368 52.596 53.050 -0.144 0.000 0.904 334 N CB 0.595 39.004 38.487 -0.130 0.000 1.206 334 N HN 0.702 nan 8.380 nan 0.000 0.510 335 G N -0.613 108.100 108.800 -0.144 0.000 3.264 335 G HA2 0.510 4.468 3.960 -0.003 0.000 0.168 335 G HA3 0.510 4.468 3.960 -0.003 0.000 0.168 335 G C -1.970 173.053 174.900 0.205 0.000 1.145 335 G CA -0.484 44.564 45.100 -0.087 0.000 0.855 335 G HN 0.203 nan 8.290 nan 0.000 0.629 336 Y N -1.435 118.982 120.300 0.195 0.000 2.558 336 Y HA 0.451 5.000 4.550 -0.002 0.000 0.333 336 Y C 0.452 176.495 175.900 0.239 0.000 1.125 336 Y CA 0.032 58.242 58.100 0.183 0.000 1.039 336 Y CB 1.622 40.199 38.460 0.195 0.000 1.331 336 Y HN 1.676 nan 8.280 nan 0.000 0.456 337 G N 2.279 110.721 108.800 -0.597 0.000 2.249 337 G HA2 0.105 4.063 3.960 -0.003 0.000 0.273 337 G HA3 0.105 4.063 3.960 -0.003 0.000 0.273 337 G C 1.109 175.908 174.900 -0.168 0.000 1.036 337 G CA 1.344 46.221 45.100 -0.372 0.000 0.824 337 G HN 2.245 nan 8.290 nan 0.000 0.504 338 G N -2.667 106.029 108.800 -0.173 0.000 2.199 338 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.254 338 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.254 338 G C 0.468 175.220 174.900 -0.247 0.000 0.982 338 G CA 0.840 45.800 45.100 -0.234 0.000 0.632 338 G HN 1.240 nan 8.290 nan 0.000 0.529 339 Y N 0.415 120.737 120.300 0.037 0.000 2.408 339 Y HA 0.543 5.092 4.550 -0.002 0.000 0.324 339 Y C 1.214 177.087 175.900 -0.045 0.000 1.302 339 Y CA 0.555 58.714 58.100 0.097 0.000 1.384 339 Y CB 1.342 39.965 38.460 0.272 0.000 1.367 339 Y HN 1.193 nan 8.280 nan 0.000 0.525 340 G N -0.506 108.258 108.800 -0.060 0.000 2.592 340 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.684 340 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.684 340 G C -1.874 172.698 174.900 -0.547 0.000 1.291 340 G CA -1.317 43.408 45.100 -0.625 0.000 0.891 340 G HN 0.504 nan 8.290 nan 0.000 0.544 341 Y N 0.643 120.744 120.300 -0.332 0.000 2.335 341 Y HA 0.537 5.085 4.550 -0.003 0.000 0.323 341 Y C 1.041 176.895 175.900 -0.075 0.000 1.224 341 Y CA -0.654 57.362 58.100 -0.139 0.000 1.241 341 Y CB 1.212 39.625 38.460 -0.078 0.000 1.235 341 Y HN 0.490 nan 8.280 nan 0.000 0.492 342 N N 0.933 119.732 118.700 0.164 0.000 2.405 342 N HA 0.507 5.245 4.740 -0.003 0.000 0.299 342 N C -0.605 174.935 175.510 0.050 0.000 1.075 342 N CA -0.562 52.532 53.050 0.074 0.000 0.884 342 N CB 1.834 40.357 38.487 0.059 0.000 1.194 342 N HN 0.750 nan 8.380 nan 0.000 0.491 343 A N 0.716 123.537 122.820 0.002 0.000 2.406 343 A HA 0.681 4.999 4.320 -0.003 0.000 0.243 343 A C 0.748 178.321 177.584 -0.019 0.000 1.082 343 A CA 0.375 52.389 52.037 -0.039 0.000 0.786 343 A CB 0.093 19.069 19.000 -0.040 0.000 1.029 343 A HN 0.732 nan 8.150 nan 0.000 0.495 344 G N -1.069 107.709 108.800 -0.037 0.000 2.561 344 G HA2 0.496 4.454 3.960 -0.003 0.000 0.310 344 G HA3 0.496 4.454 3.960 -0.003 0.000 0.310 344 G C -0.638 174.256 174.900 -0.010 0.000 1.292 344 G CA -0.138 44.957 45.100 -0.009 0.000 0.811 344 G HN 0.774 nan 8.290 nan 0.000 0.482 345 T N 1.030 115.592 114.554 0.013 0.000 2.902 345 T HA 0.466 4.814 4.350 -0.003 0.000 0.301 345 T C 1.113 175.838 174.700 0.043 0.000 1.012 345 T CA 1.866 63.985 62.100 0.031 0.000 1.151 345 T CB 0.214 69.106 68.868 0.040 0.000 0.946 345 T HN 2.162 nan 8.240 nan 0.000 0.542 346 G N 2.820 111.667 108.800 0.078 0.000 2.562 346 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.250 346 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.250 346 G C -0.297 174.606 174.900 0.006 0.000 1.269 346 G CA -0.167 45.027 45.100 0.156 0.000 0.919 346 G HN 0.910 nan 8.290 nan 0.000 0.574 347 W N 2.678 123.726 121.300 -0.421 0.000 2.223 347 W HA 0.462 5.120 4.660 -0.003 0.000 0.334 347 W C 0.535 176.750 176.519 -0.506 0.000 1.334 347 W CA 1.004 57.869 57.345 -0.800 0.000 1.246 347 W CB 0.390 29.000 29.460 -1.415 0.000 1.184 347 W HN 0.941 nan 8.180 nan 0.000 0.563 348 D N 2.094 121.921 120.400 -0.955 0.000 2.570 348 D HA 0.169 4.807 4.640 -0.003 0.000 0.244 348 D C -0.144 175.356 176.300 -1.334 0.000 1.178 348 D CA -0.667 52.886 54.000 -0.746 0.000 0.881 348 D CB 0.500 41.087 40.800 -0.354 0.000 1.453 348 D HN 0.416 nan 8.370 nan 0.000 0.447 349 Y N -0.673 119.234 120.300 -0.655 0.000 2.293 349 Y HA 0.072 4.621 4.550 -0.003 0.000 0.291 349 Y C -0.915 174.687 175.900 -0.496 0.000 1.137 349 Y CA 0.886 58.598 58.100 -0.646 0.000 1.202 349 Y CB -1.101 36.862 38.460 -0.829 0.000 0.990 349 Y HN 0.373 nan 8.280 nan 0.000 0.537 350 P HA -0.099 nan 4.420 nan 0.000 0.217 350 P C 1.103 178.267 177.300 -0.226 0.000 1.151 350 P CA 2.344 65.354 63.100 -0.150 0.000 0.828 350 P CB 0.080 31.728 31.700 -0.085 0.000 0.788 351 T N -6.878 107.444 114.554 -0.386 0.000 3.087 351 T HA 0.510 4.859 4.350 -0.003 0.000 0.283 351 T C 1.144 175.497 174.700 -0.579 0.000 0.956 351 T CA 0.279 62.160 62.100 -0.364 0.000 0.894 351 T CB -0.218 68.502 68.868 -0.246 0.000 1.160 351 T HN 0.235 nan 8.240 nan 0.000 0.532 352 G N 1.516 109.678 108.800 -1.063 0.000 2.583 352 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.292 352 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.292 352 G C 0.395 174.584 174.900 -1.185 0.000 1.203 352 G CA 0.300 44.450 45.100 -1.583 0.000 0.987 352 G HN 0.484 nan 8.290 nan 0.000 0.554 353 W N 2.402 123.369 121.300 -0.555 0.000 3.047 353 W HA 0.404 5.062 4.660 -0.003 0.000 0.250 353 W C 1.766 178.076 176.519 -0.349 0.000 1.314 353 W CA 1.224 58.352 57.345 -0.362 0.000 1.540 353 W CB -0.106 29.152 29.460 -0.337 0.000 1.127 353 W HN 1.677 nan 8.180 nan 0.000 0.679 354 G N 0.398 109.068 108.800 -0.217 0.000 2.545 354 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.216 354 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.216 354 G C -0.102 174.568 174.900 -0.383 0.000 1.314 354 G CA -0.459 44.510 45.100 -0.218 0.000 0.906 354 G HN 0.314 nan 8.290 nan 0.000 0.563 355 S N -0.658 114.837 115.700 -0.343 0.000 2.646 355 S HA 0.761 5.229 4.470 -0.003 0.000 0.276 355 S C 0.275 174.644 174.600 -0.384 0.000 1.222 355 S CA -0.705 57.087 58.200 -0.680 0.000 1.014 355 S CB 1.537 64.510 63.200 -0.378 0.000 0.991 355 S HN 0.960 nan 8.310 nan 0.000 0.533 356 L N 1.900 122.920 121.223 -0.339 0.000 2.326 356 L HA 0.361 4.699 4.340 -0.003 0.000 0.278 356 L C 0.343 177.248 176.870 0.058 0.000 1.092 356 L CA -0.572 54.225 54.840 -0.072 0.000 0.810 356 L CB 0.599 42.726 42.059 0.114 0.000 1.153 356 L HN 0.732 nan 8.230 nan 0.000 0.439 357 D N 3.562 123.907 120.400 -0.092 0.000 2.393 357 D HA 0.096 4.735 4.640 -0.003 0.000 0.232 357 D C 0.975 177.287 176.300 0.020 0.000 1.192 357 D CA -0.317 53.639 54.000 -0.073 0.000 0.882 357 D CB 1.021 41.661 40.800 -0.266 0.000 1.038 357 D HN 0.321 nan 8.370 nan 0.000 0.499 358 I N 3.174 123.807 120.570 0.106 0.000 2.252 358 I HA -0.198 3.971 4.170 -0.003 0.000 0.245 358 I C 2.333 178.481 176.117 0.053 0.000 1.102 358 I CA 0.714 62.074 61.300 0.101 0.000 1.385 358 I CB -1.250 36.830 38.000 0.133 0.000 1.064 358 I HN 0.422 nan 8.210 nan 0.000 0.414 359 A N 0.901 123.748 122.820 0.043 0.000 1.933 359 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 359 A C 2.346 179.939 177.584 0.014 0.000 1.175 359 A CA 1.432 53.484 52.037 0.025 0.000 0.628 359 A CB -0.424 18.591 19.000 0.025 0.000 0.814 359 A HN 0.363 nan 8.150 nan 0.000 0.444 360 K N -0.975 119.426 120.400 0.002 0.000 2.103 360 K HA -0.048 4.270 4.320 -0.003 0.000 0.204 360 K C 1.894 178.506 176.600 0.019 0.000 1.052 360 K CA 1.197 57.484 56.287 -0.000 0.000 0.945 360 K CB -0.323 32.153 32.500 -0.040 0.000 0.722 360 K HN 0.392 nan 8.250 nan 0.000 0.443 361 L N 1.137 122.357 121.223 -0.005 0.000 2.083 361 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 361 L C 2.373 179.241 176.870 -0.004 0.000 1.083 361 L CA 1.693 56.523 54.840 -0.017 0.000 0.752 361 L CB -0.721 41.329 42.059 -0.015 0.000 0.899 361 L HN 0.054 nan 8.230 nan 0.000 0.433 362 S N -0.691 115.007 115.700 -0.002 0.000 2.368 362 S HA -0.189 4.280 4.470 -0.003 0.000 0.225 362 S C 2.178 176.778 174.600 -0.000 0.000 1.030 362 S CA 1.300 59.488 58.200 -0.021 0.000 0.999 362 S CB -0.488 62.701 63.200 -0.019 0.000 0.844 362 S HN 0.646 nan 8.310 nan 0.000 0.459 363 A N 0.003 122.837 122.820 0.024 0.000 1.902 363 A HA -0.064 4.255 4.320 -0.003 0.000 0.217 363 A C 2.039 179.651 177.584 0.047 0.000 1.181 363 A CA 1.667 53.720 52.037 0.026 0.000 0.623 363 A CB -1.257 17.760 19.000 0.028 0.000 0.818 363 A HN 0.788 nan 8.150 nan 0.000 0.443 364 Y N 0.373 120.649 120.300 -0.039 0.000 2.181 364 Y HA -0.196 4.352 4.550 -0.003 0.000 0.288 364 Y C 2.023 177.916 175.900 -0.011 0.000 1.146 364 Y CA 1.972 60.062 58.100 -0.017 0.000 1.164 364 Y CB -0.172 38.283 38.460 -0.008 0.000 0.982 364 Y HN 0.274 nan 8.280 nan 0.000 0.515 365 I N -0.073 120.563 120.570 0.110 0.000 2.315 365 I HA -0.295 3.873 4.170 -0.003 0.000 0.248 365 I C 2.425 178.534 176.117 -0.014 0.000 1.117 365 I CA 1.217 62.539 61.300 0.037 0.000 1.404 365 I CB -0.405 37.537 38.000 -0.096 0.000 1.071 365 I HN 0.199 nan 8.210 nan 0.000 0.419 366 R N 0.067 120.549 120.500 -0.030 0.000 2.091 366 R HA -0.181 4.158 4.340 -0.003 0.000 0.238 366 R C 2.528 178.792 176.300 -0.060 0.000 1.136 366 R CA 1.876 57.953 56.100 -0.039 0.000 0.959 366 R CB -0.531 29.749 30.300 -0.034 0.000 0.856 366 R HN 0.312 nan 8.270 nan 0.000 0.437 367 S N 0.226 115.867 115.700 -0.099 0.000 2.395 367 S HA -0.003 4.465 4.470 -0.003 0.000 0.225 367 S C 1.414 175.919 174.600 -0.159 0.000 1.027 367 S CA 0.756 58.879 58.200 -0.129 0.000 0.965 367 S CB 0.123 63.230 63.200 -0.155 0.000 0.812 367 S HN 0.306 nan 8.310 nan 0.000 0.482 368 N N 0.374 118.937 118.700 -0.228 0.000 2.273 368 N HA 0.259 4.997 4.740 -0.003 0.000 0.192 368 N C 0.935 176.413 175.510 -0.053 0.000 1.132 368 N CA 0.736 53.651 53.050 -0.225 0.000 0.887 368 N CB 0.898 39.054 38.487 -0.552 0.000 1.048 368 N HN 0.533 nan 8.380 nan 0.000 0.490 369 G N 1.153 109.962 108.800 0.014 0.000 2.828 369 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.463 369 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.463 369 G C -1.084 174.008 174.900 0.319 0.000 1.394 369 G CA -0.502 44.663 45.100 0.109 0.000 0.862 369 G HN 0.153 nan 8.290 nan 0.000 0.540 370 F N 0.000 119.972 119.950 0.036 0.000 2.286 370 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 370 F CA 0.000 58.029 58.000 0.049 0.000 1.383 370 F CB 0.000 39.053 39.000 0.088 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574