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 2r4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRAPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKTAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.401 177.584 -0.305 0.000 1.274 1 A CA 0.000 51.950 52.037 -0.146 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 G N 0.869 109.263 108.800 -0.676 0.000 2.672 2 G HA2 -0.237 3.756 3.960 0.054 0.000 0.324 2 G HA3 -0.237 3.756 3.960 0.054 0.000 0.324 2 G C 0.427 175.182 174.900 -0.240 0.000 1.286 2 G CA 1.680 46.305 45.100 -0.792 0.000 1.004 2 G HN 1.838 nan 8.290 nan 0.000 0.548 3 F N 0.752 120.739 119.950 0.062 0.000 2.850 3 F HA 0.649 5.210 4.527 0.057 0.000 0.306 3 F C 0.403 176.407 175.800 0.340 0.000 1.162 3 F CA -0.043 58.044 58.000 0.145 0.000 1.327 3 F CB 0.019 39.050 39.000 0.051 0.000 0.953 3 F HN 0.578 nan 8.300 nan 0.000 0.507 4 Q N 2.677 122.700 119.800 0.372 0.000 2.256 4 Q HA 0.644 5.017 4.340 0.054 0.000 0.257 4 Q C -1.464 174.640 176.000 0.174 0.000 0.936 4 Q CA -0.976 55.092 55.803 0.441 0.000 0.903 4 Q CB 1.896 30.956 28.738 0.536 0.000 1.263 4 Q HN 0.563 nan 8.270 nan 0.000 0.440 5 L N 1.173 122.415 121.223 0.033 0.000 2.401 5 L HA 0.530 4.903 4.340 0.054 0.000 0.266 5 L C -0.533 176.279 176.870 -0.096 0.000 0.991 5 L CA -0.600 54.243 54.840 0.006 0.000 0.818 5 L CB 1.678 43.748 42.059 0.018 0.000 1.321 5 L HN 0.710 nan 8.230 nan 0.000 0.413 6 N N -0.148 118.471 118.700 -0.136 0.000 2.467 6 N HA 0.124 4.897 4.740 0.054 0.000 0.278 6 N C -0.941 174.262 175.510 -0.511 0.000 1.306 6 N CA -0.540 52.345 53.050 -0.276 0.000 0.905 6 N CB 0.526 38.786 38.487 -0.379 0.000 1.236 6 N HN 0.685 nan 8.380 nan 0.000 0.509 7 E N 1.408 121.473 120.200 -0.224 0.000 2.110 7 E HA 0.017 4.400 4.350 0.054 0.000 0.300 7 E C 0.164 176.794 176.600 0.051 0.000 1.278 7 E CA -0.490 55.857 56.400 -0.089 0.000 1.365 7 E CB -0.723 28.989 29.700 0.021 0.000 1.283 7 E HN 0.616 nan 8.360 nan 0.000 0.490 8 F N -0.321 119.696 119.950 0.111 0.000 2.776 8 F HA 0.216 4.775 4.527 0.054 0.000 0.300 8 F C 0.483 176.440 175.800 0.263 0.000 1.116 8 F CA -0.527 57.577 58.000 0.174 0.000 1.375 8 F CB 0.209 39.282 39.000 0.122 0.000 1.109 8 F HN 0.043 nan 8.300 nan 0.000 0.585 9 S N -1.666 113.921 115.700 -0.187 0.000 2.615 9 S HA 0.425 4.928 4.470 0.054 0.000 0.269 9 S C 0.043 174.579 174.600 -0.107 0.000 1.161 9 S CA -0.283 57.871 58.200 -0.076 0.000 0.817 9 S CB 1.347 64.468 63.200 -0.131 0.000 1.131 9 S HN -0.029 nan 8.310 nan 0.000 0.467 10 S N 0.758 116.420 115.700 -0.063 0.000 2.503 10 S HA 0.080 4.583 4.470 0.054 0.000 0.217 10 S C 1.805 176.332 174.600 -0.121 0.000 0.999 10 S CA 0.638 58.788 58.200 -0.083 0.000 0.914 10 S CB -0.014 63.153 63.200 -0.057 0.000 0.782 10 S HN 0.842 nan 8.310 nan 0.000 0.520 11 S N 1.546 117.168 115.700 -0.130 0.000 2.446 11 S HA 0.086 4.589 4.470 0.054 0.000 0.225 11 S C 1.991 176.445 174.600 -0.243 0.000 1.016 11 S CA 1.042 59.163 58.200 -0.131 0.000 0.943 11 S CB -0.453 62.695 63.200 -0.087 0.000 0.786 11 S HN 0.470 nan 8.310 nan 0.000 0.508 12 G N 1.887 110.455 108.800 -0.387 0.000 2.402 12 G HA2 -0.075 3.918 3.960 0.054 0.000 0.216 12 G HA3 -0.075 3.918 3.960 0.054 0.000 0.216 12 G C 1.362 175.527 174.900 -1.224 0.000 1.162 12 G CA 0.986 45.657 45.100 -0.714 0.000 0.777 12 G HN 0.504 nan 8.290 nan 0.000 0.539 13 L N 1.713 122.371 121.223 -0.942 0.000 2.017 13 L HA 0.123 4.495 4.340 0.054 0.000 0.208 13 L C 2.789 179.496 176.870 -0.271 0.000 1.073 13 L CA 2.434 56.923 54.840 -0.585 0.000 0.745 13 L CB -1.072 40.944 42.059 -0.073 0.000 0.894 13 L HN 0.165 nan 8.230 nan 0.000 0.432 14 G N 0.087 108.782 108.800 -0.175 0.000 2.469 14 G HA2 -0.334 3.659 3.960 0.054 0.000 0.220 14 G HA3 -0.334 3.659 3.960 0.054 0.000 0.220 14 G C 1.431 176.325 174.900 -0.010 0.000 1.136 14 G CA 0.945 46.026 45.100 -0.031 0.000 0.759 14 G HN 0.628 nan 8.290 nan 0.000 0.562 15 R N -0.644 119.795 120.500 -0.102 0.000 2.694 15 R HA 0.607 4.980 4.340 0.054 0.000 0.334 15 R C 1.066 177.343 176.300 -0.037 0.000 1.143 15 R CA 0.496 56.604 56.100 0.012 0.000 1.073 15 R CB -0.248 30.102 30.300 0.084 0.000 1.366 15 R HN 0.425 nan 8.270 nan 0.000 0.577 16 A N 0.928 123.699 122.820 -0.081 0.000 2.744 16 A HA -0.289 4.064 4.320 0.054 0.000 0.300 16 A C -0.366 177.173 177.584 -0.075 0.000 1.512 16 A CA 1.278 53.325 52.037 0.016 0.000 0.851 16 A CB -2.348 16.739 19.000 0.144 0.000 0.987 16 A HN 0.776 nan 8.150 nan 0.000 0.507 17 Y N -2.283 117.975 120.300 -0.069 0.000 2.942 17 Y HA -0.121 4.462 4.550 0.055 0.000 0.149 17 Y C 0.751 176.629 175.900 -0.037 0.000 1.751 17 Y CA 1.048 59.099 58.100 -0.082 0.000 0.938 17 Y CB -2.059 36.303 38.460 -0.163 0.000 1.525 17 Y HN 1.405 nan 8.280 nan 0.000 0.350 18 S N -1.052 114.720 115.700 0.120 0.000 2.599 18 S HA 0.790 5.292 4.470 0.054 0.000 0.287 18 S C 0.958 175.661 174.600 0.173 0.000 1.105 18 S CA -0.510 57.800 58.200 0.183 0.000 0.899 18 S CB 2.135 65.501 63.200 0.276 0.000 1.100 18 S HN 1.717 nan 8.310 nan 0.000 0.482 19 G N 0.595 109.485 108.800 0.149 0.000 2.284 19 G HA2 -0.287 3.706 3.960 0.054 0.000 0.268 19 G HA3 -0.287 3.706 3.960 0.054 0.000 0.268 19 G C -0.035 174.902 174.900 0.061 0.000 0.980 19 G CA 0.573 45.728 45.100 0.091 0.000 0.631 19 G HN 0.886 nan 8.290 nan 0.000 0.548 20 E N 0.521 120.773 120.200 0.087 0.000 2.868 20 E HA 0.294 4.677 4.350 0.054 0.000 0.246 20 E C 1.358 177.978 176.600 0.034 0.000 0.962 20 E CA 1.593 58.054 56.400 0.101 0.000 0.955 20 E CB -0.275 29.563 29.700 0.230 0.000 0.903 20 E HN 1.585 nan 8.360 nan 0.000 0.524 21 G N 2.014 110.808 108.800 -0.011 0.000 2.192 21 G HA2 -0.198 3.795 3.960 0.054 0.000 0.193 21 G HA3 -0.198 3.795 3.960 0.054 0.000 0.193 21 G C 0.643 175.534 174.900 -0.014 0.000 0.999 21 G CA 0.321 45.408 45.100 -0.022 0.000 0.659 21 G HN 0.734 nan 8.290 nan 0.000 0.503 22 A N -0.501 122.300 122.820 -0.031 0.000 2.548 22 A HA 0.704 5.057 4.320 0.054 0.000 0.236 22 A C 0.567 178.031 177.584 -0.199 0.000 1.246 22 A CA 0.602 52.600 52.037 -0.065 0.000 0.993 22 A CB 0.334 19.331 19.000 -0.005 0.000 1.209 22 A HN 0.822 nan 8.150 nan 0.000 0.570 23 I N -0.193 120.258 120.570 -0.197 0.000 2.354 23 I HA 0.613 4.816 4.170 0.054 0.000 0.286 23 I C 0.267 176.252 176.117 -0.219 0.000 1.007 23 I CA -0.614 60.476 61.300 -0.350 0.000 1.167 23 I CB 1.852 39.700 38.000 -0.253 0.000 1.320 23 I HN 0.045 nan 8.210 nan 0.000 0.458 24 A N 3.547 126.204 122.820 -0.271 0.000 3.154 24 A HA 0.375 4.728 4.320 0.054 0.000 0.310 24 A C 0.093 177.528 177.584 -0.249 0.000 1.093 24 A CA -0.411 51.547 52.037 -0.131 0.000 1.006 24 A CB -0.421 18.535 19.000 -0.073 0.000 1.084 24 A HN 0.665 nan 8.150 nan 0.000 0.549 25 D N 1.184 121.470 120.400 -0.190 0.000 2.340 25 D HA 0.083 4.755 4.640 0.054 0.000 0.220 25 D C -0.107 176.125 176.300 -0.113 0.000 1.039 25 D CA 0.813 54.698 54.000 -0.190 0.000 0.866 25 D CB 0.485 41.212 40.800 -0.122 0.000 0.913 25 D HN 0.716 nan 8.370 nan 0.000 0.523 26 D N -1.889 118.508 120.400 -0.005 0.000 2.685 26 D HA 0.177 4.850 4.640 0.054 0.000 0.236 26 D C 0.324 176.747 176.300 0.205 0.000 1.233 26 D CA -0.756 53.295 54.000 0.086 0.000 0.760 26 D CB 1.135 41.950 40.800 0.025 0.000 1.410 26 D HN -0.157 nan 8.370 nan 0.000 0.439 27 A N 0.839 123.773 122.820 0.190 0.000 2.186 27 A HA 0.054 4.406 4.320 0.054 0.000 0.219 27 A C 2.019 179.504 177.584 -0.166 0.000 1.159 27 A CA 2.055 54.080 52.037 -0.021 0.000 0.680 27 A CB -1.094 17.877 19.000 -0.048 0.000 0.787 27 A HN 0.722 nan 8.150 nan 0.000 0.467 28 G N 0.363 109.096 108.800 -0.112 0.000 2.469 28 G HA2 -0.330 3.663 3.960 0.054 0.000 0.220 28 G HA3 -0.330 3.663 3.960 0.054 0.000 0.220 28 G C 1.276 176.051 174.900 -0.208 0.000 1.136 28 G CA 1.343 46.288 45.100 -0.258 0.000 0.759 28 G HN 0.642 nan 8.290 nan 0.000 0.562 29 N N 0.075 118.738 118.700 -0.062 0.000 2.409 29 N HA -0.022 4.751 4.740 0.054 0.000 0.179 29 N C 2.311 177.669 175.510 -0.253 0.000 1.032 29 N CA 0.997 53.984 53.050 -0.103 0.000 0.898 29 N CB -0.101 38.385 38.487 -0.001 0.000 0.971 29 N HN 0.324 nan 8.380 nan 0.000 0.441 30 V N -1.500 118.259 119.914 -0.258 0.000 2.568 30 V HA -0.222 3.930 4.120 0.054 0.000 0.253 30 V C 1.826 177.775 176.094 -0.241 0.000 1.072 30 V CA 1.909 64.059 62.300 -0.250 0.000 1.084 30 V CB -1.092 30.541 31.823 -0.316 0.000 0.676 30 V HN 0.206 nan 8.190 nan 0.000 0.469 31 S N 0.648 116.161 115.700 -0.311 0.000 2.382 31 S HA -0.185 4.318 4.470 0.054 0.000 0.228 31 S C 2.018 176.401 174.600 -0.360 0.000 1.027 31 S CA 1.579 59.613 58.200 -0.275 0.000 0.991 31 S CB -0.471 62.574 63.200 -0.259 0.000 0.823 31 S HN 0.583 nan 8.310 nan 0.000 0.469 32 R N 2.207 122.399 120.500 -0.514 0.000 2.057 32 R HA 0.275 4.647 4.340 0.054 0.000 0.229 32 R C 0.546 176.701 176.300 -0.242 0.000 1.136 32 R CA 1.285 57.126 56.100 -0.432 0.000 0.952 32 R CB -0.472 29.548 30.300 -0.467 0.000 0.848 32 R HN 0.429 nan 8.270 nan 0.000 0.430 33 A N -0.137 122.568 122.820 -0.193 0.000 2.304 33 A HA 0.484 4.837 4.320 0.054 0.000 0.314 33 A C -2.247 175.271 177.584 -0.111 0.000 1.187 33 A CA -1.667 50.302 52.037 -0.114 0.000 0.810 33 A CB 1.567 20.529 19.000 -0.063 0.000 1.183 33 A HN 0.099 nan 8.150 nan 0.000 0.487 34 P HA -0.113 nan 4.420 nan 0.000 0.218 34 P C 1.592 178.844 177.300 -0.080 0.000 1.149 34 P CA 1.863 64.908 63.100 -0.092 0.000 0.817 34 P CB 0.324 31.963 31.700 -0.102 0.000 0.785 35 A N -0.659 122.121 122.820 -0.067 0.000 2.067 35 A HA -0.117 4.236 4.320 0.054 0.000 0.219 35 A C 2.057 179.638 177.584 -0.004 0.000 1.158 35 A CA 0.990 53.017 52.037 -0.018 0.000 0.661 35 A CB -1.617 17.403 19.000 0.034 0.000 0.801 35 A HN 0.132 nan 8.150 nan 0.000 0.452 36 L N -0.363 120.847 121.223 -0.022 0.000 2.261 36 L HA -0.199 4.173 4.340 0.054 0.000 0.216 36 L C 2.255 179.165 176.870 0.066 0.000 1.114 36 L CA 0.799 55.648 54.840 0.015 0.000 0.777 36 L CB -0.507 41.549 42.059 -0.005 0.000 0.910 36 L HN 0.437 nan 8.230 nan 0.000 0.440 37 I N -0.236 120.302 120.570 -0.054 0.000 2.151 37 I HA -0.255 3.948 4.170 0.054 0.000 0.243 37 I C 1.611 177.787 176.117 0.097 0.000 1.080 37 I CA 1.519 62.747 61.300 -0.120 0.000 1.339 37 I CB -0.703 37.202 38.000 -0.159 0.000 1.039 37 I HN 0.356 nan 8.210 nan 0.000 0.409 38 T N -0.559 114.032 114.554 0.062 0.000 3.416 38 T HA 0.171 4.553 4.350 0.054 0.000 0.247 38 T C 0.207 174.955 174.700 0.080 0.000 0.973 38 T CA 0.144 62.282 62.100 0.064 0.000 1.166 38 T CB 0.189 69.069 68.868 0.020 0.000 1.040 38 T HN 0.339 nan 8.240 nan 0.000 0.746 39 M N 2.332 122.026 119.600 0.155 0.000 4.575 39 M HA 0.351 4.864 4.480 0.054 0.000 0.607 39 M C -1.549 174.688 176.300 -0.104 0.000 1.983 39 M CA -0.158 55.158 55.300 0.027 0.000 0.684 39 M CB 0.695 33.320 32.600 0.041 0.000 2.037 39 M HN 0.450 nan 8.290 nan 0.000 0.734 40 F N 0.599 120.497 119.950 -0.087 0.000 2.402 40 F HA 0.402 4.962 4.527 0.055 0.000 0.355 40 F C 0.997 176.762 175.800 -0.058 0.000 1.123 40 F CA -0.939 57.010 58.000 -0.085 0.000 1.021 40 F CB 1.012 39.945 39.000 -0.111 0.000 1.160 40 F HN -0.072 nan 8.300 nan 0.000 0.451 41 D N 1.302 121.714 120.400 0.020 0.000 2.077 41 D HA -0.096 4.577 4.640 0.054 0.000 0.196 41 D C 1.248 177.592 176.300 0.074 0.000 0.986 41 D CA 1.551 55.568 54.000 0.028 0.000 0.829 41 D CB 0.238 41.029 40.800 -0.015 0.000 0.983 41 D HN 0.323 nan 8.370 nan 0.000 0.453 42 R N 0.174 120.730 120.500 0.094 0.000 2.875 42 R HA 0.506 4.878 4.340 0.054 0.000 0.251 42 R C -2.966 173.430 176.300 0.161 0.000 1.123 42 R CA -1.978 54.200 56.100 0.130 0.000 1.064 42 R CB -0.793 29.600 30.300 0.155 0.000 1.205 42 R HN -0.225 nan 8.270 nan 0.000 0.503 43 P HA 0.162 nan 4.420 nan 0.000 0.267 43 P C -0.989 176.511 177.300 0.334 0.000 1.209 43 P CA 0.469 63.608 63.100 0.064 0.000 0.763 43 P CB 0.708 32.396 31.700 -0.020 0.000 0.816 44 T N 3.836 118.445 114.554 0.092 0.000 2.876 44 T HA 0.568 4.950 4.350 0.054 0.000 0.289 44 T C -1.074 173.842 174.700 0.359 0.000 1.014 44 T CA -0.198 62.077 62.100 0.291 0.000 0.986 44 T CB 0.746 69.781 68.868 0.279 0.000 1.021 44 T HN 0.085 nan 8.240 nan 0.000 0.458 45 F N 1.402 121.573 119.950 0.369 0.000 2.598 45 F HA 0.822 5.381 4.527 0.054 0.000 0.327 45 F C -0.279 175.701 175.800 0.300 0.000 1.057 45 F CA -0.702 57.540 58.000 0.403 0.000 0.957 45 F CB 2.066 41.361 39.000 0.492 0.000 1.278 45 F HN 0.526 nan 8.300 nan 0.000 0.484 46 S N 2.027 117.278 115.700 -0.748 0.000 2.602 46 S HA 0.729 5.232 4.470 0.054 0.000 0.301 46 S C -2.007 172.230 174.600 -0.604 0.000 1.091 46 S CA -0.004 57.938 58.200 -0.431 0.000 0.895 46 S CB 0.439 63.617 63.200 -0.037 0.000 1.090 46 S HN 1.514 nan 8.310 nan 0.000 0.449 47 A N 2.653 125.265 122.820 -0.348 0.000 2.517 47 A HA 0.956 5.309 4.320 0.054 0.000 0.297 47 A C 0.151 177.723 177.584 -0.019 0.000 1.050 47 A CA 0.033 51.948 52.037 -0.202 0.000 0.694 47 A CB 1.072 19.937 19.000 -0.224 0.000 1.277 47 A HN 1.651 nan 8.150 nan 0.000 0.400 48 G N -0.272 108.545 108.800 0.028 0.000 2.933 48 G HA2 1.008 5.001 3.960 0.054 0.000 0.203 48 G HA3 1.008 5.001 3.960 0.054 0.000 0.203 48 G C -0.548 174.428 174.900 0.128 0.000 1.170 48 G CA 0.214 45.364 45.100 0.084 0.000 0.880 48 G HN 2.384 nan 8.290 nan 0.000 0.573 49 A N -1.682 121.254 122.820 0.193 0.000 2.590 49 A HA 0.612 4.965 4.320 0.054 0.000 0.296 49 A C -1.744 175.968 177.584 0.214 0.000 1.050 49 A CA -0.295 51.923 52.037 0.301 0.000 0.697 49 A CB 1.166 20.503 19.000 0.562 0.000 1.277 49 A HN 1.497 nan 8.150 nan 0.000 0.411 50 V N 1.808 121.779 119.914 0.096 0.000 2.417 50 V HA 0.453 4.606 4.120 0.054 0.000 0.291 50 V C -0.811 175.052 176.094 -0.385 0.000 1.024 50 V CA -0.446 61.801 62.300 -0.088 0.000 0.861 50 V CB 1.454 33.266 31.823 -0.019 0.000 0.985 50 V HN 0.912 nan 8.190 nan 0.000 0.436 51 Y N 6.267 126.152 120.300 -0.692 0.000 2.454 51 Y HA 0.610 5.193 4.550 0.054 0.000 0.345 51 Y C -0.217 175.441 175.900 -0.404 0.000 0.970 51 Y CA -0.957 56.540 58.100 -1.004 0.000 1.204 51 Y CB 0.610 38.515 38.460 -0.926 0.000 1.122 51 Y HN 0.546 nan 8.280 nan 0.000 0.514 52 I N 6.307 126.362 120.570 -0.858 0.000 2.331 52 I HA 0.226 4.429 4.170 0.054 0.000 0.292 52 I C -0.606 175.039 176.117 -0.786 0.000 0.998 52 I CA -0.425 60.498 61.300 -0.628 0.000 1.267 52 I CB 1.263 39.060 38.000 -0.338 0.000 1.386 52 I HN 0.524 nan 8.210 nan 0.000 0.476 53 D N 9.053 129.109 120.400 -0.573 0.000 2.346 53 D HA 0.387 5.059 4.640 0.054 0.000 0.255 53 D C -2.716 173.517 176.300 -0.113 0.000 1.276 53 D CA -1.819 51.971 54.000 -0.351 0.000 0.941 53 D CB 1.692 42.319 40.800 -0.289 0.000 1.199 53 D HN 0.103 nan 8.370 nan 0.000 0.537 54 P HA 0.356 nan 4.420 nan 0.000 0.279 54 P C -0.722 176.565 177.300 -0.022 0.000 1.276 54 P CA -0.398 62.661 63.100 -0.068 0.000 0.801 54 P CB 0.882 32.520 31.700 -0.104 0.000 1.127 55 D N 0.123 120.515 120.400 -0.013 0.000 2.714 55 D HA 0.236 4.909 4.640 0.054 0.000 0.264 55 D C -1.415 174.874 176.300 -0.018 0.000 1.231 55 D CA -0.135 53.869 54.000 0.006 0.000 0.802 55 D CB -0.068 40.775 40.800 0.071 0.000 1.319 55 D HN -0.124 nan 8.370 nan 0.000 0.528 56 V N 1.962 121.844 119.914 -0.053 0.000 2.612 56 V HA 0.661 4.814 4.120 0.054 0.000 0.301 56 V C 0.184 176.242 176.094 -0.060 0.000 1.046 56 V CA -0.712 61.553 62.300 -0.059 0.000 0.946 56 V CB 1.870 33.642 31.823 -0.084 0.000 1.003 56 V HN 0.320 nan 8.190 nan 0.000 0.459 57 N N 2.043 120.727 118.700 -0.028 0.000 2.329 57 N HA 0.692 5.465 4.740 0.054 0.000 0.282 57 N C -1.591 173.946 175.510 0.046 0.000 1.198 57 N CA -0.653 52.395 53.050 -0.004 0.000 0.790 57 N CB 1.957 40.456 38.487 0.020 0.000 1.579 57 N HN 0.432 nan 8.380 nan 0.000 0.475 58 I N 0.664 121.292 120.570 0.097 0.000 2.569 58 I HA 0.570 4.773 4.170 0.054 0.000 0.296 58 I C -0.155 176.094 176.117 0.221 0.000 1.028 58 I CA -0.669 60.748 61.300 0.196 0.000 1.082 58 I CB 1.407 39.591 38.000 0.307 0.000 1.264 58 I HN 0.700 nan 8.210 nan 0.000 0.429 59 S N 2.564 118.403 115.700 0.230 0.000 2.627 59 S HA 1.024 5.527 4.470 0.054 0.000 0.283 59 S C -0.358 174.347 174.600 0.175 0.000 1.127 59 S CA -0.448 57.861 58.200 0.181 0.000 0.863 59 S CB 2.847 66.118 63.200 0.118 0.000 1.121 59 S HN 1.389 nan 8.310 nan 0.000 0.479 60 G N -0.121 108.739 108.800 0.101 0.000 2.359 60 G HA2 0.404 4.396 3.960 0.054 0.000 0.314 60 G HA3 0.404 4.396 3.960 0.054 0.000 0.314 60 G C -1.290 173.593 174.900 -0.027 0.000 1.364 60 G CA -0.499 44.610 45.100 0.015 0.000 0.978 60 G HN 0.937 nan 8.290 nan 0.000 0.615 61 T N 0.103 114.612 114.554 -0.075 0.000 2.893 61 T HA 0.695 5.077 4.350 0.054 0.000 0.293 61 T C -0.034 174.616 174.700 -0.083 0.000 1.027 61 T CA -0.007 62.055 62.100 -0.063 0.000 0.988 61 T CB 1.691 70.538 68.868 -0.035 0.000 1.043 61 T HN 0.960 nan 8.240 nan 0.000 0.461 62 S N 2.289 117.960 115.700 -0.048 0.000 2.554 62 S HA 0.355 4.857 4.470 0.054 0.000 0.278 62 S C -1.620 172.952 174.600 -0.046 0.000 1.242 62 S CA -1.839 56.363 58.200 0.003 0.000 1.051 62 S CB 0.847 64.098 63.200 0.084 0.000 0.986 62 S HN 0.355 nan 8.310 nan 0.000 0.502 63 P HA -0.103 nan 4.420 nan 0.000 0.219 63 P C 0.693 177.955 177.300 -0.063 0.000 1.144 63 P CA 0.994 64.041 63.100 -0.089 0.000 0.806 63 P CB -0.046 31.575 31.700 -0.132 0.000 0.771 64 S N -1.419 114.249 115.700 -0.054 0.000 2.871 64 S HA 0.298 4.801 4.470 0.054 0.000 0.254 64 S C 1.454 176.040 174.600 -0.022 0.000 1.088 64 S CA 0.031 58.211 58.200 -0.033 0.000 1.166 64 S CB -1.610 61.577 63.200 -0.021 0.000 0.826 64 S HN 0.292 nan 8.310 nan 0.000 0.471 65 G N 1.505 110.289 108.800 -0.026 0.000 2.380 65 G HA2 -0.322 3.671 3.960 0.054 0.000 0.298 65 G HA3 -0.322 3.671 3.960 0.054 0.000 0.298 65 G C 0.195 175.085 174.900 -0.015 0.000 0.989 65 G CA 0.512 45.600 45.100 -0.019 0.000 0.836 65 G HN 0.650 nan 8.290 nan 0.000 0.511 66 R N -0.488 120.001 120.500 -0.019 0.000 2.573 66 R HA 0.566 4.938 4.340 0.054 0.000 0.272 66 R C 0.313 176.594 176.300 -0.031 0.000 1.009 66 R CA -0.243 55.844 56.100 -0.022 0.000 1.059 66 R CB 1.180 31.464 30.300 -0.026 0.000 1.112 66 R HN 0.167 nan 8.270 nan 0.000 0.517 67 S N 1.325 117.012 115.700 -0.022 0.000 2.474 67 S HA 0.176 4.679 4.470 0.054 0.000 0.276 67 S C 0.755 175.339 174.600 -0.026 0.000 1.227 67 S CA -0.560 57.639 58.200 -0.002 0.000 1.050 67 S CB 0.302 63.524 63.200 0.035 0.000 0.939 67 S HN 0.497 nan 8.310 nan 0.000 0.490 68 L N 4.217 125.436 121.223 -0.006 0.000 2.667 68 L HA 0.286 4.659 4.340 0.054 0.000 0.232 68 L C 1.061 178.161 176.870 0.383 0.000 1.138 68 L CA -0.102 54.757 54.840 0.031 0.000 0.921 68 L CB -0.116 41.883 42.059 -0.100 0.000 1.180 68 L HN 0.621 nan 8.230 nan 0.000 0.487 69 K N 2.382 122.949 120.400 0.279 0.000 2.361 69 K HA 0.169 4.522 4.320 0.054 0.000 0.283 69 K C 0.037 176.834 176.600 0.329 0.000 1.078 69 K CA -0.045 56.402 56.287 0.267 0.000 1.041 69 K CB 0.447 33.042 32.500 0.159 0.000 0.932 69 K HN 0.123 nan 8.250 nan 0.000 0.462 70 A N 5.351 128.351 122.820 0.301 0.000 2.540 70 A HA 0.113 4.465 4.320 0.054 0.000 0.340 70 A C -0.679 176.916 177.584 0.017 0.000 1.424 70 A CA -0.752 51.374 52.037 0.148 0.000 0.940 70 A CB 0.234 19.365 19.000 0.218 0.000 1.149 70 A HN 0.837 nan 8.150 nan 0.000 0.505 71 D N 2.719 123.123 120.400 0.007 0.000 2.343 71 D HA -0.008 4.664 4.640 0.054 0.000 0.255 71 D C 0.224 176.476 176.300 -0.080 0.000 1.187 71 D CA 0.509 54.497 54.000 -0.019 0.000 0.875 71 D CB 0.103 40.909 40.800 0.010 0.000 1.136 71 D HN 0.782 nan 8.370 nan 0.000 0.469 72 N N 4.005 122.657 118.700 -0.081 0.000 2.556 72 N HA -0.207 4.566 4.740 0.054 0.000 0.288 72 N C 0.741 176.144 175.510 -0.179 0.000 1.226 72 N CA 0.062 53.052 53.050 -0.100 0.000 0.719 72 N CB -0.471 37.981 38.487 -0.058 0.000 0.923 72 N HN 0.514 nan 8.380 nan 0.000 0.544 73 I N -0.805 119.605 120.570 -0.267 0.000 3.956 73 I HA 0.295 4.498 4.170 0.054 0.000 0.333 73 I C 0.800 176.746 176.117 -0.284 0.000 1.302 73 I CA -0.212 60.841 61.300 -0.411 0.000 1.122 73 I CB 0.472 37.984 38.000 -0.814 0.000 1.013 73 I HN 0.316 nan 8.210 nan 0.000 0.405 74 A N 3.265 125.972 122.820 -0.188 0.000 2.260 74 A HA 0.680 5.032 4.320 0.054 0.000 0.312 74 A C -2.585 174.939 177.584 -0.100 0.000 1.321 74 A CA -1.358 50.598 52.037 -0.136 0.000 0.928 74 A CB -0.249 18.681 19.000 -0.116 0.000 1.158 74 A HN 0.008 nan 8.150 nan 0.000 0.542 75 P HA 0.314 nan 4.420 nan 0.000 0.278 75 P C 0.375 177.645 177.300 -0.050 0.000 1.238 75 P CA -0.167 62.904 63.100 -0.048 0.000 0.794 75 P CB 0.843 32.525 31.700 -0.031 0.000 0.955 76 T N -0.267 114.273 114.554 -0.023 0.000 2.903 76 T HA 0.506 4.889 4.350 0.054 0.000 0.314 76 T C 0.114 174.800 174.700 -0.023 0.000 1.078 76 T CA -0.413 61.644 62.100 -0.071 0.000 1.114 76 T CB 0.230 69.147 68.868 0.083 0.000 0.987 76 T HN 0.522 nan 8.240 nan 0.000 0.548 77 A N 1.171 123.911 122.820 -0.133 0.000 2.569 77 A HA 0.697 5.049 4.320 0.054 0.000 0.290 77 A C -1.994 175.534 177.584 -0.093 0.000 1.136 77 A CA -1.259 50.768 52.037 -0.017 0.000 0.710 77 A CB 1.246 20.220 19.000 -0.043 0.000 1.303 77 A HN 0.889 nan 8.150 nan 0.000 0.413 78 W N 0.637 121.990 121.300 0.089 0.000 2.587 78 W HA 0.537 5.229 4.660 0.054 0.000 0.324 78 W C -1.023 175.541 176.519 0.074 0.000 1.008 78 W CA -0.240 57.178 57.345 0.122 0.000 1.265 78 W CB 2.295 31.836 29.460 0.135 0.000 1.328 78 W HN 0.450 nan 8.180 nan 0.000 0.432 79 V N 6.449 126.477 119.914 0.190 0.000 2.275 79 V HA 0.346 4.499 4.120 0.054 0.000 0.272 79 V C -1.769 174.438 176.094 0.188 0.000 1.028 79 V CA -1.864 60.524 62.300 0.145 0.000 0.810 79 V CB 0.280 32.138 31.823 0.059 0.000 1.043 79 V HN 0.244 nan 8.190 nan 0.000 0.453 80 P HA 0.407 nan 4.420 nan 0.000 0.278 80 P C -1.188 176.174 177.300 0.103 0.000 1.266 80 P CA -0.432 62.776 63.100 0.179 0.000 0.807 80 P CB 1.437 33.230 31.700 0.154 0.000 1.094 81 N N 0.316 119.053 118.700 0.062 0.000 2.367 81 N HA 0.447 5.219 4.740 0.054 0.000 0.278 81 N C -1.485 173.929 175.510 -0.160 0.000 1.117 81 N CA -0.642 52.391 53.050 -0.028 0.000 0.867 81 N CB 2.167 40.713 38.487 0.097 0.000 1.649 81 N HN 0.437 nan 8.380 nan 0.000 0.479 82 M N 1.816 121.203 119.600 -0.356 0.000 2.213 82 M HA 0.351 4.863 4.480 0.054 0.000 0.286 82 M C -2.012 173.982 176.300 -0.510 0.000 1.008 82 M CA -0.247 54.867 55.300 -0.310 0.000 0.937 82 M CB 1.587 34.165 32.600 -0.036 0.000 1.600 82 M HN 0.796 nan 8.290 nan 0.000 0.450 83 H N 2.870 121.928 119.070 -0.020 0.000 2.797 83 H HA 0.736 5.324 4.556 0.054 0.000 0.372 83 H C -1.884 173.573 175.328 0.216 0.000 1.168 83 H CA -0.459 55.623 56.048 0.057 0.000 1.163 83 H CB 2.341 32.096 29.762 -0.012 0.000 1.778 83 H HN 0.582 nan 8.280 nan 0.000 0.551 84 F N 1.814 121.848 119.950 0.140 0.000 2.722 84 F HA 0.467 5.027 4.527 0.054 0.000 0.336 84 F C -2.048 173.624 175.800 -0.213 0.000 1.216 84 F CA -0.592 57.456 58.000 0.079 0.000 1.065 84 F CB 0.950 40.023 39.000 0.123 0.000 1.325 84 F HN 0.328 nan 8.300 nan 0.000 0.524 85 V N 4.341 123.675 119.914 -0.968 0.000 2.628 85 V HA 0.996 5.149 4.120 0.054 0.000 0.306 85 V C -0.444 174.934 176.094 -1.193 0.000 1.045 85 V CA -0.520 61.154 62.300 -1.043 0.000 0.905 85 V CB 1.296 32.485 31.823 -1.057 0.000 0.997 85 V HN 1.088 nan 8.190 nan 0.000 0.436 86 A N 5.071 127.287 122.820 -1.007 0.000 2.540 86 A HA 0.869 5.221 4.320 0.054 0.000 0.297 86 A C -3.263 174.163 177.584 -0.264 0.000 1.056 86 A CA -1.442 50.227 52.037 -0.614 0.000 0.700 86 A CB 2.005 20.637 19.000 -0.614 0.000 1.280 86 A HN 0.610 nan 8.150 nan 0.000 0.398 87 P HA 0.414 nan 4.420 nan 0.000 0.272 87 P C 0.274 177.678 177.300 0.174 0.000 1.223 87 P CA -0.097 63.049 63.100 0.076 0.000 0.784 87 P CB 0.705 32.455 31.700 0.083 0.000 0.923 88 I N 0.140 120.845 120.570 0.225 0.000 3.345 88 I HA 0.155 4.357 4.170 0.054 0.000 0.258 88 I C 0.868 177.094 176.117 0.182 0.000 1.134 88 I CA 0.468 61.916 61.300 0.246 0.000 1.457 88 I CB 0.190 38.371 38.000 0.302 0.000 1.425 88 I HN 0.452 nan 8.210 nan 0.000 0.461 89 N N -0.112 118.711 118.700 0.206 0.000 2.708 89 N HA 0.045 4.818 4.740 0.054 0.000 0.257 89 N C -0.694 174.928 175.510 0.187 0.000 1.373 89 N CA -0.272 52.882 53.050 0.174 0.000 0.843 89 N CB 1.787 40.377 38.487 0.170 0.000 1.503 89 N HN -0.176 nan 8.380 nan 0.000 0.504 90 D N 0.119 120.608 120.400 0.147 0.000 2.220 90 D HA -0.178 4.494 4.640 0.054 0.000 0.198 90 D C 0.986 177.373 176.300 0.145 0.000 1.001 90 D CA 1.857 55.933 54.000 0.127 0.000 0.875 90 D CB 0.276 41.137 40.800 0.102 0.000 0.921 90 D HN 0.463 nan 8.370 nan 0.000 0.454 91 Q N -1.585 118.349 119.800 0.224 0.000 2.317 91 Q HA 0.181 4.554 4.340 0.054 0.000 0.220 91 Q C -0.268 175.803 176.000 0.120 0.000 0.873 91 Q CA 0.176 56.117 55.803 0.231 0.000 0.936 91 Q CB 0.984 29.947 28.738 0.376 0.000 1.105 91 Q HN 0.264 nan 8.270 nan 0.000 0.520 92 F N -0.345 119.719 119.950 0.191 0.000 2.576 92 F HA 0.685 5.244 4.527 0.054 0.000 0.313 92 F C 0.267 176.165 175.800 0.163 0.000 1.078 92 F CA -0.840 57.268 58.000 0.180 0.000 0.921 92 F CB 2.613 41.679 39.000 0.110 0.000 1.232 92 F HN -0.127 nan 8.300 nan 0.000 0.459 93 G N 1.983 110.977 108.800 0.324 0.000 2.716 93 G HA2 0.390 4.382 3.960 0.054 0.000 0.299 93 G HA3 0.390 4.382 3.960 0.054 0.000 0.299 93 G C -1.974 173.089 174.900 0.273 0.000 1.450 93 G CA -0.965 44.299 45.100 0.273 0.000 0.968 93 G HN 0.687 nan 8.290 nan 0.000 0.566 94 W N 1.494 122.834 121.300 0.067 0.000 2.767 94 W HA 0.914 5.607 4.660 0.054 0.000 0.375 94 W C 0.035 176.546 176.519 -0.014 0.000 1.461 94 W CA -1.073 56.304 57.345 0.053 0.000 1.415 94 W CB 0.963 30.478 29.460 0.093 0.000 1.581 94 W HN 1.366 nan 8.180 nan 0.000 0.672 95 G N -0.807 107.896 108.800 -0.160 0.000 2.576 95 G HA2 0.693 4.685 3.960 0.054 0.000 0.290 95 G HA3 0.693 4.685 3.960 0.054 0.000 0.290 95 G C -2.303 172.592 174.900 -0.008 0.000 1.442 95 G CA -0.184 44.648 45.100 -0.448 0.000 0.792 95 G HN 1.092 nan 8.290 nan 0.000 0.491 96 A N -0.760 122.071 122.820 0.019 0.000 2.609 96 A HA 1.065 5.418 4.320 0.054 0.000 0.291 96 A C -0.306 177.395 177.584 0.194 0.000 1.096 96 A CA 0.194 52.357 52.037 0.211 0.000 0.684 96 A CB 1.564 20.785 19.000 0.367 0.000 1.282 96 A HN 2.540 nan 8.150 nan 0.000 0.412 97 S N -0.359 115.448 115.700 0.178 0.000 2.622 97 S HA 0.569 5.072 4.470 0.054 0.000 0.275 97 S C -1.701 172.937 174.600 0.063 0.000 1.112 97 S CA -0.610 57.656 58.200 0.109 0.000 0.837 97 S CB 0.252 63.589 63.200 0.229 0.000 1.082 97 S HN 1.052 nan 8.310 nan 0.000 0.456 98 I N 3.247 123.802 120.570 -0.024 0.000 2.354 98 I HA 0.500 4.702 4.170 0.054 0.000 0.286 98 I C 0.305 176.410 176.117 -0.020 0.000 1.007 98 I CA -0.271 61.037 61.300 0.014 0.000 1.167 98 I CB 1.526 39.548 38.000 0.036 0.000 1.320 98 I HN 0.948 nan 8.210 nan 0.000 0.458 99 T N 1.165 115.735 114.554 0.026 0.000 2.864 99 T HA 0.544 4.927 4.350 0.054 0.000 0.289 99 T C -0.515 174.198 174.700 0.023 0.000 1.082 99 T CA -0.904 61.224 62.100 0.048 0.000 1.009 99 T CB 2.090 71.023 68.868 0.109 0.000 1.234 99 T HN 0.317 nan 8.240 nan 0.000 0.526 100 S N 0.066 115.776 115.700 0.017 0.000 2.774 100 S HA 0.366 4.868 4.470 0.054 0.000 0.297 100 S C 0.219 174.769 174.600 -0.083 0.000 1.143 100 S CA -0.818 57.370 58.200 -0.019 0.000 1.090 100 S CB 0.289 63.497 63.200 0.014 0.000 1.019 100 S HN 0.646 nan 8.310 nan 0.000 0.482 101 N N 2.899 121.477 118.700 -0.204 0.000 2.368 101 N HA 0.116 4.889 4.740 0.054 0.000 0.176 101 N C -0.563 174.580 175.510 -0.610 0.000 1.021 101 N CA 0.840 53.614 53.050 -0.460 0.000 0.888 101 N CB 0.226 38.292 38.487 -0.703 0.000 0.995 101 N HN 0.626 nan 8.380 nan 0.000 0.437 102 Y N -0.701 119.598 120.300 -0.000 0.000 2.562 102 Y HA 0.633 5.217 4.550 0.055 0.000 0.343 102 Y C 0.661 176.606 175.900 0.076 0.000 1.025 102 Y CA -0.977 57.167 58.100 0.073 0.000 1.082 102 Y CB 2.555 41.080 38.460 0.109 0.000 1.264 102 Y HN -0.124 nan 8.280 nan 0.000 0.478 103 G N 1.130 110.133 108.800 0.338 0.000 2.442 103 G HA2 0.499 4.492 3.960 0.054 0.000 0.296 103 G HA3 0.499 4.492 3.960 0.054 0.000 0.296 103 G C -2.750 172.238 174.900 0.148 0.000 1.564 103 G CA -0.642 44.554 45.100 0.160 0.000 0.828 103 G HN 0.561 nan 8.290 nan 0.000 0.571 104 L N 0.158 121.400 121.223 0.032 0.000 2.591 104 L HA 0.866 5.238 4.340 0.054 0.000 0.257 104 L C -0.930 175.916 176.870 -0.040 0.000 0.935 104 L CA 0.204 55.046 54.840 0.002 0.000 0.873 104 L CB 2.166 44.188 42.059 -0.062 0.000 1.397 104 L HN 1.960 nan 8.230 nan 0.000 0.414 105 A N 2.618 125.415 122.820 -0.037 0.000 2.626 105 A HA 0.680 5.033 4.320 0.054 0.000 0.293 105 A C -0.944 176.599 177.584 -0.068 0.000 1.111 105 A CA -0.263 51.744 52.037 -0.049 0.000 0.874 105 A CB 0.981 19.957 19.000 -0.040 0.000 1.451 105 A HN 0.501 nan 8.150 nan 0.000 0.396 106 T N 2.357 116.870 114.554 -0.068 0.000 2.824 106 T HA 0.649 5.032 4.350 0.054 0.000 0.282 106 T C -0.827 173.810 174.700 -0.106 0.000 0.993 106 T CA -0.325 61.704 62.100 -0.119 0.000 0.967 106 T CB 1.240 70.077 68.868 -0.052 0.000 0.960 106 T HN 0.780 nan 8.240 nan 0.000 0.441 107 E N 3.777 123.828 120.200 -0.247 0.000 2.291 107 E HA 0.470 4.853 4.350 0.054 0.000 0.276 107 E C -1.633 174.785 176.600 -0.303 0.000 0.896 107 E CA -0.660 55.663 56.400 -0.130 0.000 0.774 107 E CB 1.087 30.753 29.700 -0.058 0.000 1.227 107 E HN 0.306 nan 8.360 nan 0.000 0.413 108 F N 1.172 121.054 119.950 -0.113 0.000 2.544 108 F HA 0.424 4.985 4.527 0.055 0.000 0.378 108 F C 0.895 176.626 175.800 -0.114 0.000 1.112 108 F CA -0.969 56.912 58.000 -0.198 0.000 1.115 108 F CB 0.644 39.402 39.000 -0.403 0.000 1.436 108 F HN 0.398 nan 8.300 nan 0.000 0.496 109 N N 0.492 119.263 118.700 0.119 0.000 2.508 109 N HA 0.117 4.889 4.740 0.054 0.000 0.285 109 N C -0.280 175.175 175.510 -0.091 0.000 1.144 109 N CA -0.399 52.656 53.050 0.009 0.000 0.978 109 N CB 1.126 39.627 38.487 0.023 0.000 1.180 109 N HN 0.536 nan 8.380 nan 0.000 0.484 110 D N -0.560 119.637 120.400 -0.338 0.000 2.351 110 D HA -0.144 4.528 4.640 0.054 0.000 0.216 110 D C 1.148 177.241 176.300 -0.345 0.000 0.968 110 D CA 1.097 54.626 54.000 -0.785 0.000 0.899 110 D CB -0.510 39.659 40.800 -1.052 0.000 0.907 110 D HN 0.582 nan 8.370 nan 0.000 0.514 111 T N -3.851 110.630 114.554 -0.123 0.000 3.214 111 T HA 0.123 4.506 4.350 0.054 0.000 0.264 111 T C 0.206 174.954 174.700 0.079 0.000 1.012 111 T CA -0.965 61.120 62.100 -0.025 0.000 0.901 111 T CB -0.801 68.055 68.868 -0.020 0.000 1.070 111 T HN 0.093 nan 8.240 nan 0.000 0.561 112 Y N 1.628 121.909 120.300 -0.032 0.000 2.330 112 Y HA 0.549 5.130 4.550 0.052 0.000 0.341 112 Y C 1.452 177.345 175.900 -0.012 0.000 1.278 112 Y CA -0.436 57.665 58.100 0.001 0.000 1.453 112 Y CB 0.697 39.161 38.460 0.008 0.000 1.342 112 Y HN 0.128 nan 8.280 nan 0.000 0.590 113 A N 2.176 124.628 122.820 -0.613 0.000 1.901 113 A HA 0.143 4.495 4.320 0.054 0.000 0.210 113 A C 1.895 179.136 177.584 -0.572 0.000 1.208 113 A CA 0.773 52.551 52.037 -0.431 0.000 0.644 113 A CB -1.125 17.682 19.000 -0.321 0.000 0.863 113 A HN 0.983 nan 8.150 nan 0.000 0.454 114 G N -0.308 107.749 108.800 -1.239 0.000 3.155 114 G HA2 0.273 4.265 3.960 0.054 0.000 0.213 114 G HA3 0.273 4.265 3.960 0.054 0.000 0.213 114 G C 1.142 175.840 174.900 -0.336 0.000 1.196 114 G CA 0.737 45.210 45.100 -1.045 0.000 0.846 114 G HN 0.633 nan 8.290 nan 0.000 0.516 115 G N 0.965 109.713 108.800 -0.087 0.000 2.549 115 G HA2 -0.232 3.761 3.960 0.054 0.000 0.222 115 G HA3 -0.232 3.761 3.960 0.054 0.000 0.222 115 G C 1.938 176.898 174.900 0.101 0.000 1.100 115 G CA 1.276 46.469 45.100 0.156 0.000 0.739 115 G HN 0.445 nan 8.290 nan 0.000 0.577 116 S N 0.100 115.840 115.700 0.068 0.000 2.359 116 S HA -0.157 4.346 4.470 0.054 0.000 0.224 116 S C 2.329 176.962 174.600 0.055 0.000 1.035 116 S CA 1.682 59.943 58.200 0.103 0.000 1.018 116 S CB -0.384 62.934 63.200 0.197 0.000 0.876 116 S HN 0.621 nan 8.310 nan 0.000 0.448 117 V N -1.615 118.304 119.914 0.009 0.000 3.621 117 V HA 0.575 4.728 4.120 0.054 0.000 0.285 117 V C 0.632 176.632 176.094 -0.156 0.000 1.346 117 V CA 0.184 62.462 62.300 -0.037 0.000 1.104 117 V CB -0.098 31.721 31.823 -0.005 0.000 0.913 117 V HN 0.333 nan 8.190 nan 0.000 0.432 118 G N -1.097 107.553 108.800 -0.249 0.000 2.704 118 G HA2 0.617 4.609 3.960 0.054 0.000 0.280 118 G HA3 0.617 4.609 3.960 0.054 0.000 0.280 118 G C -0.010 174.685 174.900 -0.341 0.000 1.499 118 G CA 0.322 45.073 45.100 -0.583 0.000 1.146 118 G HN 0.486 nan 8.290 nan 0.000 0.558 119 G N 0.171 109.040 108.800 0.115 0.000 2.892 119 G HA2 0.478 4.470 3.960 0.054 0.000 0.184 119 G HA3 0.478 4.470 3.960 0.054 0.000 0.184 119 G C -0.155 174.986 174.900 0.401 0.000 1.238 119 G CA 0.384 45.701 45.100 0.362 0.000 0.722 119 G HN 0.884 nan 8.290 nan 0.000 0.777 120 T N 1.077 115.795 114.554 0.274 0.000 3.395 120 T HA 0.567 4.949 4.350 0.054 0.000 0.330 120 T C -1.571 173.170 174.700 0.068 0.000 1.076 120 T CA -0.229 61.973 62.100 0.170 0.000 1.070 120 T CB 1.768 70.743 68.868 0.177 0.000 1.119 120 T HN 0.329 nan 8.240 nan 0.000 0.462 121 T N 3.086 117.657 114.554 0.029 0.000 3.031 121 T HA 0.622 5.005 4.350 0.054 0.000 0.305 121 T C -1.280 173.376 174.700 -0.073 0.000 0.985 121 T CA -0.872 61.203 62.100 -0.042 0.000 1.008 121 T CB 1.424 70.277 68.868 -0.025 0.000 1.005 121 T HN 0.430 nan 8.240 nan 0.000 0.444 122 D N 1.555 121.888 120.400 -0.113 0.000 2.490 122 D HA 0.740 5.413 4.640 0.054 0.000 0.232 122 D C -1.266 174.940 176.300 -0.157 0.000 1.053 122 D CA -0.646 53.288 54.000 -0.110 0.000 0.914 122 D CB 2.061 42.814 40.800 -0.079 0.000 1.431 122 D HN 0.351 nan 8.370 nan 0.000 0.483 123 L N 0.795 121.940 121.223 -0.131 0.000 2.528 123 L HA 0.371 4.744 4.340 0.054 0.000 0.267 123 L C -1.443 175.378 176.870 -0.082 0.000 0.961 123 L CA -0.251 54.503 54.840 -0.143 0.000 0.866 123 L CB 1.724 43.662 42.059 -0.201 0.000 1.248 123 L HN 0.341 nan 8.230 nan 0.000 0.404 124 E N 3.071 123.213 120.200 -0.095 0.000 2.151 124 E HA 0.587 4.969 4.350 0.054 0.000 0.275 124 E C -0.980 175.562 176.600 -0.098 0.000 0.936 124 E CA -0.486 55.871 56.400 -0.073 0.000 0.777 124 E CB 1.752 31.407 29.700 -0.075 0.000 1.108 124 E HN 0.574 nan 8.360 nan 0.000 0.401 125 T N 2.975 117.501 114.554 -0.046 0.000 2.893 125 T HA 0.544 4.926 4.350 0.054 0.000 0.291 125 T C -0.678 174.001 174.700 -0.036 0.000 1.028 125 T CA -0.641 61.430 62.100 -0.048 0.000 0.995 125 T CB 1.089 69.980 68.868 0.039 0.000 1.051 125 T HN 0.430 nan 8.240 nan 0.000 0.470 126 M N 3.860 123.425 119.600 -0.058 0.000 2.210 126 M HA 0.394 4.906 4.480 0.054 0.000 0.235 126 M C -1.555 174.742 176.300 -0.004 0.000 0.974 126 M CA -0.513 54.777 55.300 -0.016 0.000 1.043 126 M CB 0.664 33.270 32.600 0.010 0.000 2.331 126 M HN 0.555 nan 8.290 nan 0.000 0.452 127 N N 3.747 122.445 118.700 -0.002 0.000 2.472 127 N HA 0.510 5.282 4.740 0.054 0.000 0.277 127 N C -1.560 173.988 175.510 0.063 0.000 1.081 127 N CA -0.315 52.739 53.050 0.007 0.000 0.973 127 N CB 0.973 39.428 38.487 -0.053 0.000 1.105 127 N HN 0.718 nan 8.380 nan 0.000 0.470 128 L N 3.064 124.355 121.223 0.114 0.000 2.295 128 L HA 0.367 4.740 4.340 0.054 0.000 0.281 128 L C -0.341 176.603 176.870 0.124 0.000 1.018 128 L CA -0.779 54.151 54.840 0.150 0.000 0.841 128 L CB 0.922 43.120 42.059 0.231 0.000 1.218 128 L HN 0.622 nan 8.230 nan 0.000 0.424 129 N N 3.874 122.643 118.700 0.115 0.000 2.443 129 N HA 0.487 5.260 4.740 0.054 0.000 0.295 129 N C -1.172 174.451 175.510 0.189 0.000 1.076 129 N CA -0.464 52.658 53.050 0.119 0.000 0.919 129 N CB 1.640 40.164 38.487 0.061 0.000 1.176 129 N HN 0.489 nan 8.380 nan 0.000 0.487 130 L N 2.558 123.925 121.223 0.240 0.000 2.481 130 L HA 0.427 4.799 4.340 0.054 0.000 0.255 130 L C -1.077 175.957 176.870 0.273 0.000 1.192 130 L CA -0.249 54.769 54.840 0.297 0.000 0.924 130 L CB 0.391 42.645 42.059 0.324 0.000 1.179 130 L HN 0.565 nan 8.230 nan 0.000 0.491 131 S N 1.124 116.951 115.700 0.212 0.000 2.616 131 S HA 0.805 5.308 4.470 0.054 0.000 0.277 131 S C 0.265 174.984 174.600 0.199 0.000 1.234 131 S CA -0.430 57.869 58.200 0.166 0.000 1.028 131 S CB 1.847 65.088 63.200 0.069 0.000 0.988 131 S HN 0.686 nan 8.310 nan 0.000 0.522 132 G N -0.027 108.882 108.800 0.181 0.000 2.542 132 G HA2 0.692 4.685 3.960 0.054 0.000 0.311 132 G HA3 0.692 4.685 3.960 0.054 0.000 0.311 132 G C -1.201 173.793 174.900 0.156 0.000 1.298 132 G CA -0.692 44.542 45.100 0.223 0.000 0.973 132 G HN 0.888 nan 8.290 nan 0.000 0.487 133 A N 1.080 123.987 122.820 0.144 0.000 2.384 133 A HA 0.851 5.204 4.320 0.054 0.000 0.312 133 A C -1.697 175.904 177.584 0.030 0.000 1.113 133 A CA -0.851 51.235 52.037 0.081 0.000 0.779 133 A CB 1.601 20.617 19.000 0.026 0.000 1.307 133 A HN 1.239 nan 8.150 nan 0.000 0.436 134 Y N 1.633 121.816 120.300 -0.194 0.000 2.322 134 Y HA 0.538 5.121 4.550 0.054 0.000 0.324 134 Y C 0.125 175.886 175.900 -0.233 0.000 1.027 134 Y CA -0.831 56.939 58.100 -0.551 0.000 1.179 134 Y CB 1.010 39.159 38.460 -0.520 0.000 1.136 134 Y HN 0.985 nan 8.280 nan 0.000 0.449 135 R N 4.175 124.526 120.500 -0.248 0.000 2.738 135 R HA 0.381 4.754 4.340 0.054 0.000 0.275 135 R C -0.799 175.189 176.300 -0.519 0.000 1.121 135 R CA 0.182 56.140 56.100 -0.237 0.000 1.207 135 R CB 0.771 31.025 30.300 -0.077 0.000 1.141 135 R HN 0.969 nan 8.270 nan 0.000 0.571 136 L N -0.683 120.379 121.223 -0.267 0.000 3.610 136 L HA 0.266 4.638 4.340 0.054 0.000 0.178 136 L C 0.197 177.039 176.870 -0.048 0.000 1.158 136 L CA -0.069 54.612 54.840 -0.265 0.000 0.852 136 L CB 0.302 42.236 42.059 -0.210 0.000 1.595 136 L HN 0.912 nan 8.230 nan 0.000 0.621 137 N N -2.144 116.581 118.700 0.042 0.000 2.823 137 N HA 0.091 4.863 4.740 0.054 0.000 0.324 137 N C -0.156 175.382 175.510 0.047 0.000 1.336 137 N CA -0.728 52.363 53.050 0.069 0.000 0.861 137 N CB 0.430 38.989 38.487 0.121 0.000 1.157 137 N HN 0.081 nan 8.380 nan 0.000 0.585 138 N N -1.136 117.585 118.700 0.036 0.000 2.575 138 N HA 0.008 4.781 4.740 0.054 0.000 0.192 138 N C 0.100 175.572 175.510 -0.063 0.000 1.200 138 N CA 0.309 53.353 53.050 -0.009 0.000 0.897 138 N CB 0.088 38.569 38.487 -0.011 0.000 0.990 138 N HN 0.557 nan 8.380 nan 0.000 0.449 139 A N -0.917 121.870 122.820 -0.055 0.000 2.010 139 A HA 0.173 4.526 4.320 0.054 0.000 0.193 139 A C -0.355 177.080 177.584 -0.247 0.000 1.659 139 A CA -0.459 51.437 52.037 -0.236 0.000 1.175 139 A CB 0.009 18.806 19.000 -0.339 0.000 1.301 139 A HN 0.192 nan 8.150 nan 0.000 0.448 140 W N 0.928 122.257 121.300 0.048 0.000 2.376 140 W HA 0.642 5.334 4.660 0.054 0.000 0.322 140 W C -0.305 176.211 176.519 -0.006 0.000 1.160 140 W CA -0.088 57.299 57.345 0.070 0.000 1.218 140 W CB 1.530 31.034 29.460 0.073 0.000 1.205 140 W HN 0.070 nan 8.180 nan 0.000 0.559 141 S N 3.198 119.099 115.700 0.335 0.000 2.737 141 S HA 0.266 4.769 4.470 0.054 0.000 0.269 141 S C -1.437 173.313 174.600 0.251 0.000 1.150 141 S CA -0.695 57.608 58.200 0.171 0.000 1.077 141 S CB 0.367 63.616 63.200 0.081 0.000 1.075 141 S HN 0.284 nan 8.310 nan 0.000 0.476 142 F N 2.701 122.679 119.950 0.046 0.000 2.385 142 F HA 0.751 5.311 4.527 0.054 0.000 0.336 142 F C 0.609 176.469 175.800 0.102 0.000 1.100 142 F CA 0.018 58.074 58.000 0.093 0.000 1.116 142 F CB 0.992 40.042 39.000 0.083 0.000 1.166 142 F HN 0.602 nan 8.300 nan 0.000 0.511 143 G N 5.890 114.361 108.800 -0.548 0.000 2.620 143 G HA2 0.613 4.606 3.960 0.054 0.000 0.301 143 G HA3 0.613 4.606 3.960 0.054 0.000 0.301 143 G C -2.314 172.273 174.900 -0.522 0.000 1.347 143 G CA -0.679 44.209 45.100 -0.355 0.000 0.971 143 G HN 0.792 nan 8.290 nan 0.000 0.488 144 L N 0.543 121.668 121.223 -0.163 0.000 2.409 144 L HA 0.873 5.246 4.340 0.054 0.000 0.262 144 L C 0.136 177.073 176.870 0.111 0.000 0.992 144 L CA -0.824 54.011 54.840 -0.009 0.000 0.817 144 L CB 2.559 44.683 42.059 0.108 0.000 1.350 144 L HN 0.819 nan 8.230 nan 0.000 0.411 145 G N 1.330 110.243 108.800 0.189 0.000 2.659 145 G HA2 0.558 4.551 3.960 0.054 0.000 0.296 145 G HA3 0.558 4.551 3.960 0.054 0.000 0.296 145 G C -2.296 172.804 174.900 0.333 0.000 1.369 145 G CA -0.366 44.862 45.100 0.213 0.000 0.937 145 G HN 0.309 nan 8.290 nan 0.000 0.485 146 F N 1.094 121.143 119.950 0.165 0.000 2.522 146 F HA 0.656 5.215 4.527 0.055 0.000 0.324 146 F C -0.430 175.479 175.800 0.182 0.000 1.077 146 F CA -1.257 56.856 58.000 0.190 0.000 0.944 146 F CB 2.069 41.159 39.000 0.150 0.000 1.175 146 F HN 0.381 nan 8.300 nan 0.000 0.468 147 N N 3.692 121.948 118.700 -0.740 0.000 2.371 147 N HA 0.578 5.351 4.740 0.054 0.000 0.291 147 N C -1.743 173.535 175.510 -0.387 0.000 1.053 147 N CA -0.683 52.120 53.050 -0.411 0.000 0.870 147 N CB 2.103 40.466 38.487 -0.206 0.000 1.503 147 N HN 0.669 nan 8.380 nan 0.000 0.485 148 A N 1.885 124.688 122.820 -0.028 0.000 2.271 148 A HA 0.544 4.897 4.320 0.054 0.000 0.317 148 A C -0.300 177.417 177.584 0.221 0.000 1.245 148 A CA -0.550 51.609 52.037 0.205 0.000 0.857 148 A CB 0.527 19.781 19.000 0.424 0.000 1.175 148 A HN 0.405 nan 8.150 nan 0.000 0.512 149 V N 3.978 123.901 119.914 0.016 0.000 2.266 149 V HA 0.149 4.302 4.120 0.054 0.000 0.271 149 V C -0.658 175.271 176.094 -0.275 0.000 1.032 149 V CA -0.523 61.727 62.300 -0.083 0.000 0.806 149 V CB 0.075 31.812 31.823 -0.142 0.000 1.052 149 V HN 0.789 nan 8.190 nan 0.000 0.449 150 Y N 3.755 123.603 120.300 -0.754 0.000 2.425 150 Y HA 0.553 5.136 4.550 0.055 0.000 0.331 150 Y C 0.398 175.931 175.900 -0.611 0.000 1.157 150 Y CA -0.211 57.150 58.100 -1.231 0.000 1.372 150 Y CB 0.948 38.292 38.460 -1.860 0.000 1.253 150 Y HN 0.696 nan 8.280 nan 0.000 0.536 151 A N 7.267 129.418 122.820 -1.115 0.000 2.449 151 A HA 0.801 5.154 4.320 0.054 0.000 0.302 151 A C -1.081 176.099 177.584 -0.673 0.000 1.048 151 A CA -1.025 50.612 52.037 -0.667 0.000 0.708 151 A CB 1.312 20.106 19.000 -0.344 0.000 1.274 151 A HN 0.811 nan 8.150 nan 0.000 0.410 152 R N 0.945 121.209 120.500 -0.392 0.000 2.435 152 R HA 0.637 5.009 4.340 0.054 0.000 0.308 152 R C -0.770 175.417 176.300 -0.188 0.000 0.975 152 R CA -0.272 55.667 56.100 -0.269 0.000 0.867 152 R CB 2.067 32.240 30.300 -0.212 0.000 1.171 152 R HN 0.905 nan 8.270 nan 0.000 0.470 153 A N 2.818 125.495 122.820 -0.240 0.000 2.401 153 A HA 0.663 5.015 4.320 0.054 0.000 0.310 153 A C -1.043 176.329 177.584 -0.353 0.000 1.075 153 A CA -0.738 51.105 52.037 -0.324 0.000 0.746 153 A CB 1.695 20.415 19.000 -0.467 0.000 1.277 153 A HN 0.605 nan 8.150 nan 0.000 0.425 154 K N 3.274 123.493 120.400 -0.302 0.000 2.731 154 K HA 0.439 4.792 4.320 0.054 0.000 0.257 154 K C -1.876 174.560 176.600 -0.274 0.000 1.032 154 K CA -0.296 55.811 56.287 -0.299 0.000 0.983 154 K CB 0.758 33.155 32.500 -0.172 0.000 1.248 154 K HN 0.695 nan 8.250 nan 0.000 0.484 155 I N 2.471 122.818 120.570 -0.371 0.000 2.499 155 I HA 0.275 4.477 4.170 0.054 0.000 0.296 155 I C -0.290 175.682 176.117 -0.243 0.000 0.992 155 I CA -0.300 60.818 61.300 -0.304 0.000 1.297 155 I CB 1.512 39.234 38.000 -0.464 0.000 1.410 155 I HN 0.668 nan 8.210 nan 0.000 0.507 156 E N 5.054 125.180 120.200 -0.124 0.000 2.415 156 E HA 0.329 4.712 4.350 0.054 0.000 0.302 156 E C -1.423 175.058 176.600 -0.198 0.000 0.907 156 E CA -0.779 55.521 56.400 -0.166 0.000 0.798 156 E CB 1.372 31.021 29.700 -0.086 0.000 1.315 156 E HN 0.379 nan 8.360 nan 0.000 0.396 157 R N 2.215 122.538 120.500 -0.296 0.000 2.832 157 R HA 0.651 5.023 4.340 0.054 0.000 0.271 157 R C -0.810 175.197 176.300 -0.488 0.000 0.996 157 R CA -0.627 55.364 56.100 -0.182 0.000 0.977 157 R CB 0.774 31.082 30.300 0.014 0.000 1.168 157 R HN 0.305 nan 8.270 nan 0.000 0.482 158 F N -0.833 119.141 119.950 0.040 0.000 2.654 158 F HA 0.667 5.231 4.527 0.062 0.000 0.334 158 F C 0.197 176.010 175.800 0.021 0.000 1.078 158 F CA -1.326 56.688 58.000 0.024 0.000 0.986 158 F CB 1.087 40.106 39.000 0.031 0.000 1.362 158 F HN 0.489 nan 8.300 nan 0.000 0.498 159 A N 0.431 123.380 122.820 0.215 0.000 2.276 159 A HA 0.582 4.934 4.320 0.054 0.000 0.300 159 A C 0.638 178.300 177.584 0.131 0.000 1.235 159 A CA 0.230 52.343 52.037 0.128 0.000 0.867 159 A CB -0.059 18.984 19.000 0.072 0.000 1.137 159 A HN 0.931 nan 8.150 nan 0.000 0.527 160 G N 1.554 110.427 108.800 0.123 0.000 2.583 160 G HA2 0.140 4.133 3.960 0.054 0.000 0.215 160 G HA3 0.140 4.133 3.960 0.054 0.000 0.215 160 G C 0.463 175.408 174.900 0.074 0.000 1.481 160 G CA 1.056 46.202 45.100 0.077 0.000 0.948 160 G HN 0.731 nan 8.290 nan 0.000 0.511 161 D N -0.720 119.746 120.400 0.109 0.000 2.474 161 D HA 0.157 4.829 4.640 0.054 0.000 0.213 161 D C 2.070 178.405 176.300 0.059 0.000 1.120 161 D CA -0.319 53.724 54.000 0.071 0.000 0.836 161 D CB -0.167 40.670 40.800 0.061 0.000 1.019 161 D HN 0.271 nan 8.370 nan 0.000 0.507 162 L N 1.003 122.278 121.223 0.087 0.000 2.103 162 L HA -0.184 4.189 4.340 0.054 0.000 0.215 162 L C 2.352 179.243 176.870 0.035 0.000 1.080 162 L CA 1.915 56.779 54.840 0.039 0.000 0.764 162 L CB -0.565 41.536 42.059 0.070 0.000 0.890 162 L HN 0.348 nan 8.230 nan 0.000 0.435 163 G N -1.291 107.543 108.800 0.057 0.000 2.418 163 G HA2 -0.286 3.707 3.960 0.054 0.000 0.217 163 G HA3 -0.286 3.707 3.960 0.054 0.000 0.217 163 G C 1.404 176.327 174.900 0.037 0.000 1.158 163 G CA 0.429 45.567 45.100 0.063 0.000 0.771 163 G HN 0.319 nan 8.290 nan 0.000 0.545 164 Q N -0.019 119.796 119.800 0.026 0.000 2.079 164 Q HA 0.127 4.500 4.340 0.054 0.000 0.200 164 Q C 2.654 178.650 176.000 -0.006 0.000 0.974 164 Q CA 0.797 56.607 55.803 0.011 0.000 0.840 164 Q CB -0.359 28.385 28.738 0.009 0.000 0.898 164 Q HN 0.522 nan 8.270 nan 0.000 0.430 165 L N -1.096 120.115 121.223 -0.020 0.000 2.072 165 L HA -0.105 4.268 4.340 0.054 0.000 0.205 165 L C 2.168 179.019 176.870 -0.032 0.000 1.079 165 L CA 0.523 55.335 54.840 -0.046 0.000 0.752 165 L CB -0.600 41.401 42.059 -0.096 0.000 0.906 165 L HN 0.046 nan 8.230 nan 0.000 0.436 166 V N 0.395 120.300 119.914 -0.014 0.000 2.287 166 V HA -0.349 3.804 4.120 0.054 0.000 0.248 166 V C 2.764 178.859 176.094 0.002 0.000 1.053 166 V CA 1.994 64.294 62.300 0.000 0.000 1.027 166 V CB -0.796 31.044 31.823 0.027 0.000 0.646 166 V HN 0.491 nan 8.190 nan 0.000 0.447 167 A N 0.249 123.073 122.820 0.006 0.000 1.828 167 A HA -0.113 4.240 4.320 0.054 0.000 0.215 167 A C 2.492 180.074 177.584 -0.003 0.000 1.203 167 A CA 2.060 54.100 52.037 0.004 0.000 0.614 167 A CB -1.607 17.398 19.000 0.008 0.000 0.844 167 A HN 0.534 nan 8.150 nan 0.000 0.445 168 G N -1.098 107.697 108.800 -0.008 0.000 2.547 168 G HA2 -0.384 3.609 3.960 0.054 0.000 0.221 168 G HA3 -0.384 3.609 3.960 0.054 0.000 0.221 168 G C 1.607 176.499 174.900 -0.014 0.000 1.140 168 G CA 1.703 46.796 45.100 -0.012 0.000 0.760 168 G HN 0.525 nan 8.290 nan 0.000 0.583 169 Q N 0.399 120.189 119.800 -0.017 0.000 2.077 169 Q HA -0.077 4.296 4.340 0.054 0.000 0.206 169 Q C 2.583 178.578 176.000 -0.009 0.000 0.989 169 Q CA 1.481 57.274 55.803 -0.016 0.000 0.853 169 Q CB -0.385 28.341 28.738 -0.019 0.000 0.907 169 Q HN 0.654 nan 8.270 nan 0.000 0.418 170 I N -0.730 119.837 120.570 -0.005 0.000 2.113 170 I HA -0.302 3.900 4.170 0.054 0.000 0.238 170 I C 2.147 178.261 176.117 -0.003 0.000 1.070 170 I CA 1.083 62.382 61.300 -0.001 0.000 1.332 170 I CB -0.420 37.581 38.000 0.001 0.000 1.044 170 I HN 0.266 nan 8.210 nan 0.000 0.402 171 M N 0.108 119.706 119.600 -0.004 0.000 2.149 171 M HA -0.235 4.278 4.480 0.054 0.000 0.261 171 M C 2.194 178.491 176.300 -0.006 0.000 1.064 171 M CA 1.658 56.955 55.300 -0.005 0.000 1.102 171 M CB -1.185 31.413 32.600 -0.004 0.000 1.369 171 M HN 0.354 nan 8.290 nan 0.000 0.408 172 Q N 0.370 120.165 119.800 -0.008 0.000 2.561 172 Q HA -0.079 4.294 4.340 0.054 0.000 0.217 172 Q C 0.941 176.936 176.000 -0.008 0.000 0.980 172 Q CA 0.737 56.534 55.803 -0.009 0.000 0.927 172 Q CB 0.030 28.760 28.738 -0.012 0.000 0.980 172 Q HN 0.579 nan 8.270 nan 0.000 0.525 173 S N -1.592 114.104 115.700 -0.007 0.000 2.795 173 S HA 0.350 4.852 4.470 0.054 0.000 0.308 173 S C -2.214 172.383 174.600 -0.005 0.000 1.098 173 S CA -1.266 56.931 58.200 -0.006 0.000 0.934 173 S CB 1.010 64.207 63.200 -0.005 0.000 1.300 173 S HN -0.251 nan 8.310 nan 0.000 0.566 174 P HA 0.210 nan 4.420 nan 0.000 0.218 174 P C 1.608 178.905 177.300 -0.005 0.000 1.152 174 P CA 1.616 64.713 63.100 -0.005 0.000 0.826 174 P CB -0.336 31.361 31.700 -0.006 0.000 0.790 175 A N 0.462 123.279 122.820 -0.004 0.000 1.903 175 A HA -0.198 4.154 4.320 0.054 0.000 0.219 175 A C 2.494 180.075 177.584 -0.004 0.000 1.191 175 A CA 2.332 54.367 52.037 -0.004 0.000 0.638 175 A CB -2.058 16.941 19.000 -0.001 0.000 0.823 175 A HN 0.278 nan 8.150 nan 0.000 0.451 176 G N -1.716 107.082 108.800 -0.004 0.000 2.499 176 G HA2 -0.160 3.833 3.960 0.054 0.000 0.221 176 G HA3 -0.160 3.833 3.960 0.054 0.000 0.221 176 G C 1.041 175.939 174.900 -0.004 0.000 1.109 176 G CA 1.084 46.181 45.100 -0.004 0.000 0.749 176 G HN 0.490 nan 8.290 nan 0.000 0.568 177 Q N 0.844 120.641 119.800 -0.005 0.000 3.122 177 Q HA 0.409 4.782 4.340 0.054 0.000 0.360 177 Q C -0.583 175.414 176.000 -0.005 0.000 1.300 177 Q CA 0.102 55.903 55.803 -0.005 0.000 0.982 177 Q CB 0.080 28.815 28.738 -0.005 0.000 1.534 177 Q HN 0.180 nan 8.270 nan 0.000 0.474 178 T N -0.618 113.933 114.554 -0.005 0.000 3.225 178 T HA 0.086 4.469 4.350 0.054 0.000 0.356 178 T C 0.393 175.090 174.700 -0.006 0.000 1.460 178 T CA -0.640 61.456 62.100 -0.006 0.000 1.126 178 T CB 1.427 70.291 68.868 -0.007 0.000 1.321 178 T HN 0.020 nan 8.240 nan 0.000 0.478 179 Q N 1.102 120.899 119.800 -0.006 0.000 2.268 179 Q HA -0.188 4.185 4.340 0.054 0.000 0.210 179 Q C 1.818 177.814 176.000 -0.006 0.000 0.988 179 Q CA 1.869 57.669 55.803 -0.005 0.000 0.883 179 Q CB 0.029 28.765 28.738 -0.005 0.000 0.911 179 Q HN 0.715 nan 8.270 nan 0.000 0.430 180 Q N -1.181 118.615 119.800 -0.007 0.000 2.061 180 Q HA 0.019 4.391 4.340 0.054 0.000 0.195 180 Q C 2.191 178.187 176.000 -0.007 0.000 0.967 180 Q CA 1.136 56.934 55.803 -0.009 0.000 0.829 180 Q CB -0.362 28.370 28.738 -0.011 0.000 0.900 180 Q HN 0.432 nan 8.270 nan 0.000 0.450 181 G N 1.037 109.833 108.800 -0.006 0.000 2.432 181 G HA2 -0.265 3.728 3.960 0.054 0.000 0.219 181 G HA3 -0.265 3.728 3.960 0.054 0.000 0.219 181 G C 1.286 176.183 174.900 -0.005 0.000 1.135 181 G CA 0.538 45.636 45.100 -0.004 0.000 0.767 181 G HN 0.262 nan 8.290 nan 0.000 0.550 182 Q N 0.061 119.858 119.800 -0.005 0.000 2.172 182 Q HA 0.140 4.512 4.340 0.054 0.000 0.200 182 Q C 2.878 178.875 176.000 -0.005 0.000 0.964 182 Q CA 1.066 56.867 55.803 -0.004 0.000 0.855 182 Q CB -0.126 28.610 28.738 -0.003 0.000 0.918 182 Q HN 0.487 nan 8.270 nan 0.000 0.444 183 A N 0.466 123.282 122.820 -0.007 0.000 1.903 183 A HA -0.063 4.290 4.320 0.054 0.000 0.213 183 A C 1.940 179.513 177.584 -0.019 0.000 1.185 183 A CA 0.564 52.595 52.037 -0.010 0.000 0.628 183 A CB -0.341 18.653 19.000 -0.010 0.000 0.830 183 A HN 0.242 nan 8.150 nan 0.000 0.446 184 L N -0.393 120.819 121.223 -0.019 0.000 2.191 184 L HA -0.054 4.319 4.340 0.054 0.000 0.212 184 L C 2.677 179.528 176.870 -0.031 0.000 1.103 184 L CA 1.663 56.485 54.840 -0.030 0.000 0.769 184 L CB -0.412 41.643 42.059 -0.006 0.000 0.908 184 L HN 0.395 nan 8.230 nan 0.000 0.438 185 A N -1.470 121.342 122.820 -0.014 0.000 1.943 185 A HA 0.125 4.477 4.320 0.054 0.000 0.213 185 A C 2.417 180.000 177.584 -0.002 0.000 1.181 185 A CA 0.970 53.003 52.037 -0.007 0.000 0.653 185 A CB -0.703 18.295 19.000 -0.003 0.000 0.833 185 A HN 0.353 nan 8.150 nan 0.000 0.451 186 A N -0.405 122.413 122.820 -0.003 0.000 1.933 186 A HA -0.092 4.261 4.320 0.054 0.000 0.218 186 A C 2.268 179.858 177.584 0.010 0.000 1.175 186 A CA 2.337 54.377 52.037 0.004 0.000 0.628 186 A CB -1.273 17.729 19.000 0.003 0.000 0.814 186 A HN 0.416 nan 8.150 nan 0.000 0.444 187 T N 0.454 115.005 114.554 -0.005 0.000 2.684 187 T HA -0.066 4.316 4.350 0.054 0.000 0.267 187 T C 2.239 176.964 174.700 0.042 0.000 1.036 187 T CA 1.743 63.843 62.100 -0.002 0.000 1.148 187 T CB -0.524 68.296 68.868 -0.080 0.000 0.863 187 T HN 0.613 nan 8.240 nan 0.000 0.436 188 A N 2.169 125.004 122.820 0.025 0.000 1.877 188 A HA -0.130 4.222 4.320 0.054 0.000 0.216 188 A C 2.187 179.812 177.584 0.068 0.000 1.186 188 A CA 1.481 53.559 52.037 0.069 0.000 0.620 188 A CB -0.764 18.259 19.000 0.037 0.000 0.822 188 A HN 0.489 nan 8.150 nan 0.000 0.443 189 N N 0.083 118.808 118.700 0.041 0.000 2.571 189 N HA -0.057 4.716 4.740 0.054 0.000 0.189 189 N C 1.471 177.005 175.510 0.040 0.000 1.154 189 N CA 0.895 53.965 53.050 0.035 0.000 0.907 189 N CB -0.139 38.361 38.487 0.021 0.000 0.977 189 N HN 0.460 nan 8.380 nan 0.000 0.449 190 G N 0.485 109.317 108.800 0.053 0.000 2.441 190 G HA2 0.042 4.035 3.960 0.054 0.000 0.212 190 G HA3 0.042 4.035 3.960 0.054 0.000 0.212 190 G C 0.683 175.620 174.900 0.062 0.000 1.164 190 G CA -0.271 44.862 45.100 0.054 0.000 0.811 190 G HN 0.279 nan 8.290 nan 0.000 0.535 191 I N 3.241 123.862 120.570 0.084 0.000 3.197 191 I HA -0.089 4.114 4.170 0.054 0.000 0.293 191 I C -0.222 175.930 176.117 0.058 0.000 1.227 191 I CA -0.321 61.025 61.300 0.077 0.000 1.369 191 I CB -0.318 37.735 38.000 0.089 0.000 1.441 191 I HN 0.049 nan 8.210 nan 0.000 0.539 192 D N 4.279 124.708 120.400 0.049 0.000 2.346 192 D HA -0.025 4.648 4.640 0.054 0.000 0.236 192 D C 1.290 177.617 176.300 0.046 0.000 1.259 192 D CA 0.050 54.074 54.000 0.039 0.000 0.898 192 D CB 0.521 41.340 40.800 0.031 0.000 1.178 192 D HN 0.429 nan 8.370 nan 0.000 0.457 193 S N -0.235 115.484 115.700 0.032 0.000 2.383 193 S HA -0.149 4.354 4.470 0.054 0.000 0.227 193 S C 0.944 175.570 174.600 0.043 0.000 1.026 193 S CA 0.922 59.144 58.200 0.036 0.000 0.981 193 S CB -0.366 62.843 63.200 0.014 0.000 0.818 193 S HN 0.567 nan 8.310 nan 0.000 0.472 194 N N 1.268 119.970 118.700 0.003 0.000 2.802 194 N HA 0.082 4.855 4.740 0.054 0.000 0.288 194 N C -0.938 174.679 175.510 0.179 0.000 1.268 194 N CA -0.034 52.996 53.050 -0.034 0.000 1.035 194 N CB -0.263 38.118 38.487 -0.177 0.000 1.353 194 N HN -0.131 nan 8.380 nan 0.000 0.522 195 T N 0.462 115.145 114.554 0.215 0.000 2.747 195 T HA 0.093 4.476 4.350 0.054 0.000 0.301 195 T C 0.106 174.927 174.700 0.201 0.000 0.952 195 T CA -0.610 61.588 62.100 0.164 0.000 0.983 195 T CB 0.425 69.326 68.868 0.055 0.000 0.930 195 T HN 0.269 nan 8.240 nan 0.000 0.494 196 K N 2.647 123.159 120.400 0.186 0.000 2.405 196 K HA -0.047 4.306 4.320 0.054 0.000 0.273 196 K C 1.016 177.500 176.600 -0.193 0.000 1.116 196 K CA 0.459 56.656 56.287 -0.151 0.000 1.155 196 K CB 0.178 32.581 32.500 -0.162 0.000 0.858 196 K HN 0.478 nan 8.250 nan 0.000 0.477 197 T N 2.094 116.502 114.554 -0.243 0.000 3.065 197 T HA 0.204 4.586 4.350 0.054 0.000 0.252 197 T C -0.578 174.053 174.700 -0.115 0.000 1.099 197 T CA 0.571 62.582 62.100 -0.149 0.000 1.063 197 T CB 0.241 69.061 68.868 -0.079 0.000 0.948 197 T HN 0.719 nan 8.240 nan 0.000 0.506 198 A N 0.593 123.302 122.820 -0.186 0.000 2.594 198 A HA 0.546 4.899 4.320 0.054 0.000 0.301 198 A C -1.678 175.796 177.584 -0.182 0.000 1.022 198 A CA -0.790 51.190 52.037 -0.095 0.000 0.738 198 A CB 0.616 19.782 19.000 0.275 0.000 1.263 198 A HN 0.385 nan 8.150 nan 0.000 0.409 199 H N 1.426 120.242 119.070 -0.423 0.000 3.177 199 H HA 0.669 5.253 4.556 0.046 0.000 0.314 199 H C -1.951 173.220 175.328 -0.261 0.000 1.059 199 H CA -0.334 55.507 56.048 -0.345 0.000 1.515 199 H CB 0.603 30.156 29.762 -0.349 0.000 1.672 199 H HN 0.566 nan 8.280 nan 0.000 0.514 200 L N 4.856 125.706 121.223 -0.621 0.000 2.334 200 L HA 0.507 4.880 4.340 0.054 0.000 0.276 200 L C -0.322 176.126 176.870 -0.705 0.000 1.014 200 L CA -0.540 53.994 54.840 -0.509 0.000 0.815 200 L CB 1.692 43.468 42.059 -0.472 0.000 1.268 200 L HN 0.842 nan 8.230 nan 0.000 0.428 201 N N 1.469 119.850 118.700 -0.532 0.000 2.521 201 N HA 0.671 5.444 4.740 0.054 0.000 0.269 201 N C -1.265 174.078 175.510 -0.277 0.000 1.079 201 N CA -0.285 52.509 53.050 -0.427 0.000 0.980 201 N CB 2.411 40.671 38.487 -0.378 0.000 1.667 201 N HN 0.743 nan 8.380 nan 0.000 0.498 202 G N 1.308 109.937 108.800 -0.285 0.000 2.519 202 G HA2 0.286 4.279 3.960 0.054 0.000 0.292 202 G HA3 0.286 4.279 3.960 0.054 0.000 0.292 202 G C -2.235 172.649 174.900 -0.027 0.000 1.507 202 G CA -0.846 44.173 45.100 -0.136 0.000 0.806 202 G HN 0.701 nan 8.290 nan 0.000 0.523 203 N N 0.345 119.094 118.700 0.083 0.000 2.225 203 N HA 0.692 5.465 4.740 0.054 0.000 0.298 203 N C -1.037 174.463 175.510 -0.016 0.000 1.076 203 N CA -0.682 52.372 53.050 0.008 0.000 0.792 203 N CB 2.875 41.249 38.487 -0.187 0.000 1.498 203 N HN 0.587 nan 8.380 nan 0.000 0.474 204 Q N 0.284 119.907 119.800 -0.295 0.000 2.590 204 Q HA 0.500 4.873 4.340 0.054 0.000 0.295 204 Q C -2.188 173.583 176.000 -0.383 0.000 0.973 204 Q CA -0.527 55.123 55.803 -0.254 0.000 0.768 204 Q CB 1.699 30.215 28.738 -0.371 0.000 1.479 204 Q HN 0.618 nan 8.270 nan 0.000 0.419 205 W N 0.364 121.568 121.300 -0.161 0.000 2.469 205 W HA 0.783 5.476 4.660 0.055 0.000 0.320 205 W C 0.482 176.662 176.519 -0.565 0.000 1.086 205 W CA -0.277 56.908 57.345 -0.266 0.000 1.211 205 W CB 1.988 31.325 29.460 -0.206 0.000 1.298 205 W HN 0.674 nan 8.180 nan 0.000 0.525 206 G N 1.371 109.892 108.800 -0.465 0.000 2.537 206 G HA2 0.808 4.801 3.960 0.054 0.000 0.323 206 G HA3 0.808 4.801 3.960 0.054 0.000 0.323 206 G C -2.095 172.306 174.900 -0.830 0.000 1.207 206 G CA -0.633 44.154 45.100 -0.522 0.000 0.976 206 G HN 0.231 nan 8.290 nan 0.000 0.487 207 F N -0.832 119.114 119.950 -0.008 0.000 2.569 207 F HA 0.765 5.325 4.527 0.055 0.000 0.312 207 F C 0.533 176.288 175.800 -0.075 0.000 1.109 207 F CA -0.660 57.299 58.000 -0.069 0.000 0.919 207 F CB 2.711 41.741 39.000 0.049 0.000 1.211 207 F HN 0.827 nan 8.300 nan 0.000 0.446 208 G N 1.301 110.114 108.800 0.022 0.000 2.646 208 G HA2 0.541 4.534 3.960 0.054 0.000 0.291 208 G HA3 0.541 4.534 3.960 0.054 0.000 0.291 208 G C -2.064 172.834 174.900 -0.004 0.000 1.445 208 G CA -0.890 44.202 45.100 -0.012 0.000 0.814 208 G HN 0.677 nan 8.290 nan 0.000 0.495 209 W N 0.238 121.538 121.300 -0.000 0.000 3.164 209 W HA 0.800 5.493 4.660 0.054 0.000 0.325 209 W C -1.000 175.502 176.519 -0.028 0.000 1.228 209 W CA -1.025 56.348 57.345 0.048 0.000 1.024 209 W CB 1.273 30.833 29.460 0.167 0.000 1.534 209 W HN 0.726 nan 8.180 nan 0.000 0.614 210 N N 0.460 119.275 118.700 0.192 0.000 2.554 210 N HA 0.461 5.233 4.740 0.054 0.000 0.271 210 N C -1.859 173.786 175.510 0.224 0.000 1.081 210 N CA -0.377 52.634 53.050 -0.065 0.000 0.994 210 N CB 1.394 39.743 38.487 -0.230 0.000 1.641 210 N HN 0.689 nan 8.380 nan 0.000 0.511 211 A N 0.913 123.910 122.820 0.295 0.000 2.299 211 A HA 0.990 5.342 4.320 0.054 0.000 0.332 211 A C 0.259 177.839 177.584 -0.007 0.000 1.131 211 A CA -0.217 51.916 52.037 0.160 0.000 0.844 211 A CB 1.187 20.439 19.000 0.420 0.000 1.251 211 A HN 0.938 nan 8.150 nan 0.000 0.486 212 G N -0.640 108.021 108.800 -0.230 0.000 2.659 212 G HA2 0.599 4.592 3.960 0.054 0.000 0.296 212 G HA3 0.599 4.592 3.960 0.054 0.000 0.296 212 G C -1.469 173.426 174.900 -0.007 0.000 1.369 212 G CA -0.383 44.664 45.100 -0.088 0.000 0.937 212 G HN 0.655 nan 8.290 nan 0.000 0.485 213 I N 0.619 121.293 120.570 0.174 0.000 2.582 213 I HA 0.474 4.677 4.170 0.054 0.000 0.292 213 I C -1.497 174.801 176.117 0.302 0.000 1.066 213 I CA -0.900 60.606 61.300 0.345 0.000 1.053 213 I CB 2.448 40.718 38.000 0.450 0.000 1.241 213 I HN 0.337 nan 8.210 nan 0.000 0.421 214 L N 7.975 129.399 121.223 0.336 0.000 2.439 214 L HA 0.477 4.849 4.340 0.054 0.000 0.270 214 L C -1.842 175.070 176.870 0.070 0.000 0.972 214 L CA -0.415 54.527 54.840 0.170 0.000 0.836 214 L CB 1.611 43.715 42.059 0.076 0.000 1.255 214 L HN 0.466 nan 8.230 nan 0.000 0.404 215 Y N 4.846 124.981 120.300 -0.275 0.000 2.329 215 Y HA 0.645 5.228 4.550 0.054 0.000 0.328 215 Y C -0.981 174.694 175.900 -0.376 0.000 0.992 215 Y CA -0.406 57.282 58.100 -0.686 0.000 1.151 215 Y CB 1.325 39.079 38.460 -1.176 0.000 1.150 215 Y HN 0.729 nan 8.280 nan 0.000 0.450 216 E N 5.599 125.205 120.200 -0.990 0.000 2.277 216 E HA 0.345 4.728 4.350 0.054 0.000 0.266 216 E C -0.689 175.428 176.600 -0.805 0.000 0.901 216 E CA -0.895 55.039 56.400 -0.777 0.000 0.782 216 E CB 2.407 31.858 29.700 -0.415 0.000 1.228 216 E HN 0.790 nan 8.360 nan 0.000 0.424 217 L N 0.123 121.048 121.223 -0.497 0.000 2.202 217 L HA 0.129 4.502 4.340 0.054 0.000 0.205 217 L C 0.569 177.321 176.870 -0.196 0.000 1.083 217 L CA 0.811 55.479 54.840 -0.287 0.000 0.790 217 L CB -0.487 41.498 42.059 -0.124 0.000 0.942 217 L HN 0.715 nan 8.230 nan 0.000 0.452 218 D N -3.351 116.939 120.400 -0.184 0.000 2.808 218 D HA -0.006 4.667 4.640 0.054 0.000 0.294 218 D C -0.228 176.004 176.300 -0.112 0.000 1.278 218 D CA -0.589 53.336 54.000 -0.126 0.000 0.756 218 D CB 0.838 41.592 40.800 -0.077 0.000 1.271 218 D HN -0.361 nan 8.370 nan 0.000 0.425 219 K N -0.099 120.247 120.400 -0.091 0.000 2.385 219 K HA -0.139 4.213 4.320 0.054 0.000 0.202 219 K C 1.001 177.569 176.600 -0.053 0.000 1.044 219 K CA 1.279 57.515 56.287 -0.086 0.000 0.933 219 K CB -0.532 31.921 32.500 -0.078 0.000 0.744 219 K HN 0.376 nan 8.250 nan 0.000 0.479 220 N N -0.104 118.584 118.700 -0.019 0.000 2.407 220 N HA 0.021 4.793 4.740 0.054 0.000 0.182 220 N C -0.163 175.402 175.510 0.092 0.000 1.079 220 N CA 0.103 53.192 53.050 0.066 0.000 0.882 220 N CB 0.493 39.013 38.487 0.055 0.000 1.106 220 N HN 0.263 nan 8.380 nan 0.000 0.461 221 N N 0.905 119.588 118.700 -0.028 0.000 2.258 221 N HA 0.454 5.227 4.740 0.054 0.000 0.299 221 N C -0.772 174.562 175.510 -0.293 0.000 1.047 221 N CA -0.403 52.578 53.050 -0.115 0.000 0.814 221 N CB 2.263 40.690 38.487 -0.099 0.000 1.413 221 N HN 0.092 nan 8.380 nan 0.000 0.478 222 R N 0.505 120.708 120.500 -0.495 0.000 2.741 222 R HA 0.460 4.833 4.340 0.054 0.000 0.276 222 R C -1.981 173.778 176.300 -0.902 0.000 1.028 222 R CA -0.880 54.859 56.100 -0.602 0.000 0.865 222 R CB 1.030 31.143 30.300 -0.311 0.000 1.268 222 R HN 0.424 nan 8.270 nan 0.000 0.475 223 Y N -0.698 119.645 120.300 0.072 0.000 2.581 223 Y HA 0.860 5.443 4.550 0.054 0.000 0.345 223 Y C -0.491 175.477 175.900 0.113 0.000 1.036 223 Y CA -0.974 57.195 58.100 0.115 0.000 1.042 223 Y CB 2.864 41.432 38.460 0.180 0.000 1.289 223 Y HN 0.953 nan 8.280 nan 0.000 0.471 224 A N 1.480 124.458 122.820 0.263 0.000 2.515 224 A HA 0.838 5.191 4.320 0.054 0.000 0.296 224 A C -2.399 175.323 177.584 0.230 0.000 1.094 224 A CA -0.671 51.493 52.037 0.211 0.000 0.718 224 A CB 1.900 20.975 19.000 0.125 0.000 1.307 224 A HN 0.666 nan 8.150 nan 0.000 0.408 225 L N 1.523 122.892 121.223 0.242 0.000 2.441 225 L HA 0.755 5.128 4.340 0.054 0.000 0.270 225 L C -0.129 176.891 176.870 0.249 0.000 0.973 225 L CA 0.287 55.283 54.840 0.260 0.000 0.842 225 L CB 1.822 44.055 42.059 0.290 0.000 1.239 225 L HN 0.989 nan 8.230 nan 0.000 0.406 226 T N 1.393 116.083 114.554 0.225 0.000 2.924 226 T HA 0.657 5.039 4.350 0.054 0.000 0.291 226 T C -1.217 173.586 174.700 0.172 0.000 1.045 226 T CA -0.650 61.544 62.100 0.157 0.000 1.015 226 T CB 1.750 70.640 68.868 0.037 0.000 1.103 226 T HN 0.511 nan 8.240 nan 0.000 0.496 227 Y N 1.166 121.405 120.300 -0.102 0.000 2.354 227 Y HA 0.591 5.173 4.550 0.054 0.000 0.330 227 Y C -0.591 175.042 175.900 -0.445 0.000 1.011 227 Y CA -1.130 56.750 58.100 -0.366 0.000 1.099 227 Y CB 1.552 39.778 38.460 -0.390 0.000 1.179 227 Y HN 1.002 nan 8.280 nan 0.000 0.442 228 R N 4.827 124.579 120.500 -1.246 0.000 2.337 228 R HA 0.585 4.958 4.340 0.054 0.000 0.319 228 R C -0.690 174.748 176.300 -1.438 0.000 0.954 228 R CA -0.417 55.048 56.100 -1.058 0.000 0.840 228 R CB 0.966 30.904 30.300 -0.602 0.000 1.164 228 R HN 0.748 nan 8.270 nan 0.000 0.472 229 S N 2.250 117.056 115.700 -1.490 0.000 2.587 229 S HA -0.010 4.493 4.470 0.054 0.000 0.260 229 S C 0.302 174.558 174.600 -0.573 0.000 1.353 229 S CA -0.560 57.000 58.200 -1.068 0.000 0.995 229 S CB 0.855 63.454 63.200 -1.002 0.000 0.912 229 S HN 0.815 nan 8.310 nan 0.000 0.568 230 E N -0.274 119.715 120.200 -0.352 0.000 2.409 230 E HA 0.404 4.787 4.350 0.054 0.000 0.257 230 E C -1.278 175.217 176.600 -0.174 0.000 1.150 230 E CA -0.627 55.638 56.400 -0.226 0.000 0.942 230 E CB 0.576 30.202 29.700 -0.123 0.000 0.979 230 E HN 0.461 nan 8.360 nan 0.000 0.447 231 V N 3.315 123.144 119.914 -0.142 0.000 2.577 231 V HA 0.181 4.333 4.120 0.054 0.000 0.294 231 V C -0.930 175.105 176.094 -0.099 0.000 1.052 231 V CA -0.782 61.453 62.300 -0.108 0.000 0.891 231 V CB 1.699 33.447 31.823 -0.124 0.000 1.017 231 V HN 0.669 nan 8.190 nan 0.000 0.436 232 K N 5.808 126.174 120.400 -0.056 0.000 2.206 232 K HA 0.502 4.855 4.320 0.054 0.000 0.268 232 K C -0.414 176.129 176.600 -0.095 0.000 1.111 232 K CA -0.188 56.072 56.287 -0.046 0.000 0.955 232 K CB 0.875 33.378 32.500 0.006 0.000 1.406 232 K HN 0.556 nan 8.250 nan 0.000 0.427 233 I N 3.162 123.623 120.570 -0.180 0.000 2.396 233 I HA 0.009 4.211 4.170 0.054 0.000 0.289 233 I C 0.032 175.955 176.117 -0.323 0.000 1.056 233 I CA -0.026 61.054 61.300 -0.366 0.000 1.365 233 I CB 0.618 38.213 38.000 -0.676 0.000 1.407 233 I HN 0.356 nan 8.210 nan 0.000 0.509 234 D N 8.063 128.309 120.400 -0.255 0.000 2.454 234 D HA 0.300 4.973 4.640 0.054 0.000 0.225 234 D C -0.237 175.985 176.300 -0.129 0.000 1.081 234 D CA -0.146 53.802 54.000 -0.086 0.000 0.864 234 D CB 0.923 41.735 40.800 0.020 0.000 1.040 234 D HN 0.127 nan 8.370 nan 0.000 0.517 235 F N 1.176 121.079 119.950 -0.077 0.000 2.368 235 F HA 0.302 4.864 4.527 0.058 0.000 0.308 235 F C 1.182 176.840 175.800 -0.235 0.000 1.198 235 F CA -0.624 57.292 58.000 -0.140 0.000 1.130 235 F CB 0.744 39.648 39.000 -0.160 0.000 1.300 235 F HN -0.008 nan 8.300 nan 0.000 0.537 236 K N 0.489 120.850 120.400 -0.066 0.000 2.896 236 K HA 0.463 4.816 4.320 0.054 0.000 0.228 236 K C -0.663 175.820 176.600 -0.194 0.000 1.151 236 K CA -0.098 55.952 56.287 -0.395 0.000 1.035 236 K CB 0.618 32.896 32.500 -0.370 0.000 1.263 236 K HN 0.703 nan 8.250 nan 0.000 0.574 237 G N 1.112 109.814 108.800 -0.163 0.000 2.990 237 G HA2 0.411 4.404 3.960 0.054 0.000 0.208 237 G HA3 0.411 4.404 3.960 0.054 0.000 0.208 237 G C -1.028 173.845 174.900 -0.045 0.000 1.334 237 G CA -0.762 44.277 45.100 -0.101 0.000 1.024 237 G HN 0.458 nan 8.290 nan 0.000 0.574 238 N N -0.848 117.838 118.700 -0.023 0.000 2.342 238 N HA 0.412 5.184 4.740 0.054 0.000 0.293 238 N C -1.877 173.697 175.510 0.107 0.000 1.026 238 N CA -0.464 52.622 53.050 0.060 0.000 0.857 238 N CB 2.091 40.629 38.487 0.085 0.000 1.256 238 N HN 0.442 nan 8.380 nan 0.000 0.484 239 Y N 0.679 121.000 120.300 0.034 0.000 2.341 239 Y HA 0.554 5.110 4.550 0.010 0.000 0.338 239 Y C -0.436 175.515 175.900 0.085 0.000 0.965 239 Y CA -0.631 57.494 58.100 0.042 0.000 1.108 239 Y CB 1.297 39.774 38.460 0.028 0.000 1.180 239 Y HN 0.480 nan 8.280 nan 0.000 0.458 240 S N 4.419 119.778 115.700 -0.569 0.000 2.571 240 S HA 0.643 5.146 4.470 0.054 0.000 0.284 240 S C -1.539 172.689 174.600 -0.619 0.000 1.128 240 S CA -0.487 57.468 58.200 -0.407 0.000 0.970 240 S CB 1.228 64.294 63.200 -0.224 0.000 1.039 240 S HN 0.687 nan 8.310 nan 0.000 0.485 241 S N 3.089 118.563 115.700 -0.377 0.000 2.779 241 S HA 0.358 4.860 4.470 0.054 0.000 0.293 241 S C -0.192 174.319 174.600 -0.150 0.000 1.150 241 S CA -0.643 57.402 58.200 -0.258 0.000 1.057 241 S CB 0.985 64.133 63.200 -0.087 0.000 1.021 241 S HN 0.752 nan 8.310 nan 0.000 0.485 242 D N 3.149 123.460 120.400 -0.148 0.000 2.371 242 D HA 0.051 4.724 4.640 0.054 0.000 0.221 242 D C 0.568 176.796 176.300 -0.120 0.000 0.986 242 D CA 0.516 54.453 54.000 -0.104 0.000 0.899 242 D CB 0.029 40.785 40.800 -0.073 0.000 0.902 242 D HN 0.532 nan 8.370 nan 0.000 0.530 243 L N 1.735 122.835 121.223 -0.204 0.000 2.462 243 L HA 0.016 4.389 4.340 0.054 0.000 0.272 243 L C 1.260 178.024 176.870 -0.176 0.000 1.166 243 L CA -0.144 54.467 54.840 -0.382 0.000 0.880 243 L CB 0.211 41.856 42.059 -0.689 0.000 1.142 243 L HN 0.017 nan 8.230 nan 0.000 0.473 244 N N 2.831 121.524 118.700 -0.011 0.000 2.226 244 N HA -0.131 4.642 4.740 0.054 0.000 0.232 244 N C 0.782 176.409 175.510 0.194 0.000 1.255 244 N CA 0.173 53.320 53.050 0.161 0.000 0.855 244 N CB 0.510 39.173 38.487 0.292 0.000 1.095 244 N HN 0.522 nan 8.380 nan 0.000 0.444 245 R N 1.570 122.160 120.500 0.151 0.000 2.328 245 R HA 0.020 4.392 4.340 0.054 0.000 0.206 245 R C 1.230 177.631 176.300 0.169 0.000 0.990 245 R CA 0.510 56.694 56.100 0.139 0.000 1.085 245 R CB -0.124 30.236 30.300 0.101 0.000 0.998 245 R HN 0.596 nan 8.270 nan 0.000 0.484 246 A N -0.382 122.569 122.820 0.220 0.000 1.997 246 A HA 0.017 4.370 4.320 0.054 0.000 0.212 246 A C 1.223 178.845 177.584 0.064 0.000 1.178 246 A CA 0.254 52.385 52.037 0.157 0.000 0.698 246 A CB -0.125 18.920 19.000 0.076 0.000 0.842 246 A HN 0.299 nan 8.150 nan 0.000 0.458 247 F N 1.701 121.550 119.950 -0.168 0.000 2.583 247 F HA -0.030 4.530 4.527 0.056 0.000 0.297 247 F C 0.645 176.228 175.800 -0.362 0.000 1.131 247 F CA -0.042 57.717 58.000 -0.402 0.000 1.467 247 F CB -0.589 38.275 39.000 -0.226 0.000 1.097 247 F HN 0.123 nan 8.300 nan 0.000 0.586 248 N N 1.241 119.994 118.700 0.088 0.000 2.525 248 N HA 0.044 4.817 4.740 0.054 0.000 0.271 248 N C 0.641 176.319 175.510 0.280 0.000 1.194 248 N CA 0.232 53.367 53.050 0.141 0.000 0.964 248 N CB 0.533 39.102 38.487 0.136 0.000 1.126 248 N HN 0.075 nan 8.380 nan 0.000 0.452 249 N N 0.145 118.984 118.700 0.231 0.000 2.946 249 N HA -0.223 4.550 4.740 0.054 0.000 0.207 249 N C 0.440 176.131 175.510 0.301 0.000 0.906 249 N CA 1.177 54.366 53.050 0.232 0.000 1.035 249 N CB -1.268 37.326 38.487 0.179 0.000 0.998 249 N HN 0.671 nan 8.380 nan 0.000 0.595 250 Y N 1.145 121.461 120.300 0.027 0.000 2.632 250 Y HA 0.124 4.712 4.550 0.064 0.000 0.301 250 Y C 2.052 177.961 175.900 0.016 0.000 1.172 250 Y CA 0.245 58.354 58.100 0.014 0.000 1.328 250 Y CB -0.123 38.343 38.460 0.010 0.000 1.016 250 Y HN 0.299 nan 8.280 nan 0.000 0.529 251 G N 0.829 109.741 108.800 0.188 0.000 2.166 251 G HA2 -0.324 3.668 3.960 0.054 0.000 0.260 251 G HA3 -0.324 3.668 3.960 0.054 0.000 0.260 251 G C -0.143 174.801 174.900 0.074 0.000 0.986 251 G CA -0.092 45.067 45.100 0.098 0.000 0.683 251 G HN 0.206 nan 8.290 nan 0.000 0.527 252 L N 0.447 121.719 121.223 0.083 0.000 2.559 252 L HA 0.311 4.684 4.340 0.054 0.000 0.274 252 L C -1.482 175.401 176.870 0.021 0.000 1.205 252 L CA -0.994 53.873 54.840 0.046 0.000 0.907 252 L CB -0.042 42.034 42.059 0.028 0.000 1.153 252 L HN -0.115 nan 8.230 nan 0.000 0.490 253 P HA 0.071 nan 4.420 nan 0.000 0.235 253 P C -0.557 176.723 177.300 -0.034 0.000 1.670 253 P CA 0.256 63.346 63.100 -0.017 0.000 1.017 253 P CB -0.136 31.553 31.700 -0.018 0.000 1.945 254 I N 1.318 121.872 120.570 -0.026 0.000 2.474 254 I HA 0.485 4.688 4.170 0.054 0.000 0.294 254 I C -2.471 173.621 176.117 -0.042 0.000 1.005 254 I CA -3.744 57.534 61.300 -0.037 0.000 1.113 254 I CB 1.470 39.463 38.000 -0.012 0.000 1.289 254 I HN -0.107 nan 8.210 nan 0.000 0.436 255 P HA 0.085 nan 4.420 nan 0.000 0.260 255 P C -0.636 176.716 177.300 0.086 0.000 1.185 255 P CA 0.186 63.287 63.100 0.001 0.000 0.763 255 P CB -0.061 31.688 31.700 0.081 0.000 0.776 256 T N 2.782 117.359 114.554 0.037 0.000 2.704 256 T HA 0.026 4.408 4.350 0.054 0.000 0.251 256 T C 0.527 175.337 174.700 0.183 0.000 1.019 256 T CA 0.674 62.815 62.100 0.067 0.000 1.146 256 T CB -0.004 68.856 68.868 -0.013 0.000 1.043 256 T HN 0.458 nan 8.240 nan 0.000 0.466 257 A N 3.194 126.085 122.820 0.118 0.000 2.274 257 A HA 0.545 4.898 4.320 0.054 0.000 0.309 257 A C 1.369 179.024 177.584 0.119 0.000 1.226 257 A CA -0.293 51.799 52.037 0.092 0.000 0.853 257 A CB 0.576 19.593 19.000 0.030 0.000 1.146 257 A HN 0.958 nan 8.150 nan 0.000 0.518 258 T N -0.853 113.771 114.554 0.117 0.000 3.040 258 T HA 0.413 4.796 4.350 0.054 0.000 0.252 258 T C 1.281 176.014 174.700 0.056 0.000 1.064 258 T CA 0.988 63.151 62.100 0.105 0.000 1.110 258 T CB 0.117 69.059 68.868 0.124 0.000 0.921 258 T HN 2.280 nan 8.240 nan 0.000 0.480 259 G N 0.625 109.440 108.800 0.024 0.000 2.130 259 G HA2 0.240 4.233 3.960 0.054 0.000 0.216 259 G HA3 0.240 4.233 3.960 0.054 0.000 0.216 259 G C 1.038 175.935 174.900 -0.005 0.000 0.999 259 G CA 0.297 45.407 45.100 0.018 0.000 0.686 259 G HN 1.686 nan 8.290 nan 0.000 0.515 260 G N -1.604 107.176 108.800 -0.033 0.000 2.176 260 G HA2 0.217 4.210 3.960 0.054 0.000 0.253 260 G HA3 0.217 4.210 3.960 0.054 0.000 0.253 260 G C 0.748 175.623 174.900 -0.040 0.000 0.979 260 G CA 1.158 46.227 45.100 -0.052 0.000 0.641 260 G HN 2.304 nan 8.290 nan 0.000 0.530 261 A N 0.645 123.459 122.820 -0.010 0.000 2.320 261 A HA 0.689 5.042 4.320 0.054 0.000 0.287 261 A C 0.638 178.233 177.584 0.018 0.000 1.181 261 A CA 0.670 52.712 52.037 0.009 0.000 0.831 261 A CB 0.466 19.484 19.000 0.030 0.000 1.102 261 A HN 0.672 nan 8.150 nan 0.000 0.513 262 T N 3.452 118.015 114.554 0.014 0.000 2.751 262 T HA 0.193 4.575 4.350 0.054 0.000 0.290 262 T C 0.328 175.076 174.700 0.081 0.000 0.919 262 T CA 0.559 62.681 62.100 0.037 0.000 1.136 262 T CB -0.151 68.731 68.868 0.023 0.000 0.875 262 T HN 0.771 nan 8.240 nan 0.000 0.532 263 Q N 2.363 122.244 119.800 0.136 0.000 2.180 263 Q HA 0.449 4.822 4.340 0.054 0.000 0.241 263 Q C -0.111 175.987 176.000 0.163 0.000 0.970 263 Q CA -0.700 55.198 55.803 0.158 0.000 0.919 263 Q CB 0.946 29.810 28.738 0.209 0.000 1.222 263 Q HN 0.522 nan 8.270 nan 0.000 0.482 264 S N 0.825 116.617 115.700 0.154 0.000 2.592 264 S HA 0.480 4.983 4.470 0.054 0.000 0.305 264 S C -0.275 174.461 174.600 0.226 0.000 1.118 264 S CA -0.365 57.932 58.200 0.161 0.000 1.075 264 S CB -0.391 62.911 63.200 0.170 0.000 1.107 264 S HN 0.661 nan 8.310 nan 0.000 0.503 265 G N 3.024 111.928 108.800 0.173 0.000 2.476 265 G HA2 0.535 4.528 3.960 0.054 0.000 0.286 265 G HA3 0.535 4.528 3.960 0.054 0.000 0.286 265 G C -1.488 173.513 174.900 0.169 0.000 1.177 265 G CA -0.287 44.926 45.100 0.189 0.000 0.870 265 G HN 0.642 nan 8.290 nan 0.000 0.528 266 Y N -0.574 119.724 120.300 -0.002 0.000 2.406 266 Y HA 0.625 5.204 4.550 0.049 0.000 0.340 266 Y C -0.029 175.882 175.900 0.019 0.000 0.975 266 Y CA -0.699 57.418 58.100 0.027 0.000 1.056 266 Y CB 2.382 40.862 38.460 0.032 0.000 1.210 266 Y HN 0.537 nan 8.280 nan 0.000 0.448 267 L N 1.224 122.556 121.223 0.182 0.000 2.359 267 L HA 0.829 5.202 4.340 0.054 0.000 0.256 267 L C -0.931 176.097 176.870 0.263 0.000 1.026 267 L CA -0.297 54.631 54.840 0.146 0.000 0.828 267 L CB 2.700 44.740 42.059 -0.030 0.000 1.406 267 L HN 0.587 nan 8.230 nan 0.000 0.413 268 T N 3.266 117.938 114.554 0.198 0.000 2.963 268 T HA 0.391 4.774 4.350 0.054 0.000 0.328 268 T C -1.065 173.737 174.700 0.170 0.000 1.048 268 T CA -0.193 62.010 62.100 0.171 0.000 1.033 268 T CB 0.811 69.741 68.868 0.103 0.000 1.010 268 T HN 0.336 nan 8.240 nan 0.000 0.469 269 L N 4.287 125.640 121.223 0.217 0.000 2.278 269 L HA 0.444 4.817 4.340 0.054 0.000 0.287 269 L C -0.098 176.811 176.870 0.065 0.000 1.072 269 L CA -0.103 54.852 54.840 0.191 0.000 0.819 269 L CB 0.132 42.363 42.059 0.287 0.000 1.176 269 L HN 0.460 nan 8.230 nan 0.000 0.435 270 N N 4.902 123.677 118.700 0.125 0.000 2.462 270 N HA 0.357 5.130 4.740 0.054 0.000 0.242 270 N C -1.092 174.348 175.510 -0.117 0.000 1.010 270 N CA -0.308 52.764 53.050 0.038 0.000 0.939 270 N CB 0.649 39.201 38.487 0.109 0.000 1.127 270 N HN 0.538 nan 8.380 nan 0.000 0.509 271 L N 4.759 125.835 121.223 -0.246 0.000 2.312 271 L HA 0.378 4.751 4.340 0.054 0.000 0.287 271 L C -2.017 174.577 176.870 -0.461 0.000 1.091 271 L CA -1.863 52.667 54.840 -0.516 0.000 0.846 271 L CB 0.346 42.198 42.059 -0.345 0.000 1.219 271 L HN 0.258 nan 8.230 nan 0.000 0.439 272 P HA -0.120 nan 4.420 nan 0.000 0.268 272 P C -0.415 176.636 177.300 -0.415 0.000 1.189 272 P CA 0.199 62.950 63.100 -0.581 0.000 0.771 272 P CB 0.420 31.471 31.700 -1.083 0.000 0.822 273 E N 2.582 122.570 120.200 -0.354 0.000 2.314 273 E HA 0.497 4.880 4.350 0.054 0.000 0.262 273 E C -0.615 175.756 176.600 -0.381 0.000 1.093 273 E CA -0.717 55.425 56.400 -0.429 0.000 0.908 273 E CB 0.855 30.298 29.700 -0.428 0.000 1.091 273 E HN 0.271 nan 8.360 nan 0.000 0.425 274 M N 2.171 121.478 119.600 -0.489 0.000 2.326 274 M HA 0.291 4.804 4.480 0.054 0.000 0.292 274 M C -1.999 174.172 176.300 -0.214 0.000 1.081 274 M CA -0.510 54.629 55.300 -0.268 0.000 0.919 274 M CB 1.940 34.380 32.600 -0.268 0.000 1.634 274 M HN 0.718 nan 8.290 nan 0.000 0.451 275 W N 2.546 123.856 121.300 0.017 0.000 2.689 275 W HA 0.580 5.273 4.660 0.054 0.000 0.340 275 W C -0.606 175.955 176.519 0.069 0.000 1.060 275 W CA -0.256 57.155 57.345 0.110 0.000 1.218 275 W CB 1.985 31.563 29.460 0.196 0.000 1.410 275 W HN 0.636 nan 8.180 nan 0.000 0.528 276 E N 1.193 121.595 120.200 0.335 0.000 2.372 276 E HA 0.490 4.873 4.350 0.054 0.000 0.279 276 E C -1.954 174.777 176.600 0.217 0.000 0.946 276 E CA -0.480 56.049 56.400 0.215 0.000 0.769 276 E CB 2.806 32.576 29.700 0.116 0.000 1.230 276 E HN 0.099 nan 8.360 nan 0.000 0.442 277 V N 2.826 122.857 119.914 0.195 0.000 2.567 277 V HA 0.441 4.594 4.120 0.054 0.000 0.298 277 V C -0.721 175.496 176.094 0.205 0.000 1.047 277 V CA -0.529 61.891 62.300 0.200 0.000 0.880 277 V CB 1.393 33.328 31.823 0.187 0.000 1.009 277 V HN 0.712 nan 8.190 nan 0.000 0.429 278 S N 3.008 118.825 115.700 0.194 0.000 2.627 278 S HA 1.001 5.504 4.470 0.054 0.000 0.283 278 S C -0.308 174.382 174.600 0.151 0.000 1.127 278 S CA -0.310 57.981 58.200 0.152 0.000 0.863 278 S CB 2.457 65.713 63.200 0.093 0.000 1.121 278 S HN 1.167 nan 8.310 nan 0.000 0.479 279 G N -0.471 108.271 108.800 -0.097 0.000 2.642 279 G HA2 0.652 4.645 3.960 0.054 0.000 0.293 279 G HA3 0.652 4.645 3.960 0.054 0.000 0.293 279 G C -2.342 172.349 174.900 -0.347 0.000 1.341 279 G CA -0.831 44.230 45.100 -0.065 0.000 0.916 279 G HN 0.899 nan 8.290 nan 0.000 0.474 280 Y N 0.979 121.078 120.300 -0.336 0.000 2.386 280 Y HA 0.583 5.166 4.550 0.054 0.000 0.334 280 Y C -1.246 174.591 175.900 -0.105 0.000 1.002 280 Y CA -1.130 56.865 58.100 -0.175 0.000 1.068 280 Y CB 1.979 40.375 38.460 -0.108 0.000 1.203 280 Y HN 0.418 nan 8.280 nan 0.000 0.443 281 N N 5.747 124.157 118.700 -0.483 0.000 2.461 281 N HA 0.289 5.061 4.740 0.054 0.000 0.284 281 N C -1.534 173.755 175.510 -0.370 0.000 1.049 281 N CA -0.722 52.161 53.050 -0.279 0.000 0.889 281 N CB 2.247 40.732 38.487 -0.003 0.000 1.365 281 N HN 0.679 nan 8.380 nan 0.000 0.499 282 R N 2.278 122.642 120.500 -0.226 0.000 2.198 282 R HA 0.328 4.701 4.340 0.054 0.000 0.339 282 R C 0.360 176.686 176.300 0.044 0.000 1.020 282 R CA -0.282 55.796 56.100 -0.036 0.000 0.864 282 R CB 0.499 30.885 30.300 0.144 0.000 1.105 282 R HN 0.291 nan 8.270 nan 0.000 0.463 283 V N 2.139 122.100 119.914 0.079 0.000 3.471 283 V HA 0.109 4.262 4.120 0.054 0.000 0.258 283 V C 0.489 176.657 176.094 0.124 0.000 1.192 283 V CA 0.580 62.930 62.300 0.083 0.000 1.116 283 V CB -0.145 31.711 31.823 0.056 0.000 0.792 283 V HN 0.702 nan 8.190 nan 0.000 0.459 284 D N -1.397 119.123 120.400 0.199 0.000 2.636 284 D HA 0.395 5.068 4.640 0.054 0.000 0.275 284 D C -2.353 174.063 176.300 0.193 0.000 1.130 284 D CA -1.708 52.424 54.000 0.219 0.000 1.031 284 D CB 2.344 43.374 40.800 0.384 0.000 1.451 284 D HN -0.232 nan 8.370 nan 0.000 0.505 285 P HA 0.076 nan 4.420 nan 0.000 0.229 285 P C 0.296 177.677 177.300 0.134 0.000 1.160 285 P CA 1.105 64.266 63.100 0.101 0.000 0.777 285 P CB 0.319 32.048 31.700 0.047 0.000 0.814 286 Q N -2.975 116.896 119.800 0.118 0.000 2.423 286 Q HA 0.060 4.433 4.340 0.054 0.000 0.231 286 Q C 0.097 176.017 176.000 -0.133 0.000 0.894 286 Q CA 0.143 55.921 55.803 -0.043 0.000 0.938 286 Q CB 0.066 28.649 28.738 -0.258 0.000 1.079 286 Q HN 0.229 nan 8.270 nan 0.000 0.552 287 W N 0.820 122.227 121.300 0.179 0.000 2.381 287 W HA 0.615 5.308 4.660 0.054 0.000 0.329 287 W C -0.177 176.343 176.519 0.002 0.000 1.157 287 W CA -0.540 56.850 57.345 0.075 0.000 1.240 287 W CB 1.026 30.524 29.460 0.063 0.000 1.199 287 W HN -0.040 nan 8.180 nan 0.000 0.579 288 A N 2.802 125.733 122.820 0.185 0.000 2.587 288 A HA 0.891 5.244 4.320 0.054 0.000 0.293 288 A C -1.673 175.860 177.584 -0.085 0.000 1.087 288 A CA -0.748 51.267 52.037 -0.036 0.000 0.692 288 A CB 1.317 20.293 19.000 -0.040 0.000 1.291 288 A HN 0.593 nan 8.150 nan 0.000 0.407 289 I N 2.563 122.983 120.570 -0.251 0.000 2.610 289 I HA 0.389 4.592 4.170 0.054 0.000 0.289 289 I C -1.094 174.873 176.117 -0.250 0.000 1.163 289 I CA -0.521 60.627 61.300 -0.253 0.000 1.044 289 I CB 2.294 40.260 38.000 -0.058 0.000 1.251 289 I HN 0.904 nan 8.210 nan 0.000 0.424 290 H N 5.101 124.170 119.070 -0.002 0.000 2.747 290 H HA 0.715 5.304 4.556 0.054 0.000 0.371 290 H C -1.834 173.483 175.328 -0.020 0.000 1.161 290 H CA -0.921 55.042 56.048 -0.141 0.000 1.167 290 H CB 2.068 31.853 29.762 0.038 0.000 1.732 290 H HN 0.537 nan 8.280 nan 0.000 0.544 291 Y N -0.569 119.859 120.300 0.213 0.000 2.592 291 Y HA 0.571 5.154 4.550 0.054 0.000 0.334 291 Y C -1.105 174.899 175.900 0.173 0.000 1.136 291 Y CA -1.064 57.127 58.100 0.152 0.000 1.042 291 Y CB 1.512 40.030 38.460 0.097 0.000 1.325 291 Y HN 0.916 nan 8.280 nan 0.000 0.457 292 S N 1.826 117.692 115.700 0.276 0.000 2.579 292 S HA 0.796 5.299 4.470 0.054 0.000 0.272 292 S C -2.184 172.539 174.600 0.206 0.000 1.141 292 S CA -0.768 57.564 58.200 0.221 0.000 0.843 292 S CB 2.276 65.567 63.200 0.150 0.000 1.122 292 S HN 1.098 nan 8.310 nan 0.000 0.468 293 L N 1.701 123.047 121.223 0.205 0.000 2.406 293 L HA 0.869 5.241 4.340 0.054 0.000 0.270 293 L C -0.426 176.567 176.870 0.206 0.000 0.982 293 L CA -0.293 54.676 54.840 0.216 0.000 0.843 293 L CB 1.066 43.267 42.059 0.236 0.000 1.225 293 L HN 1.159 nan 8.230 nan 0.000 0.412 294 A N 4.280 127.208 122.820 0.181 0.000 2.325 294 A HA 0.724 5.077 4.320 0.054 0.000 0.333 294 A C -1.868 175.790 177.584 0.124 0.000 1.155 294 A CA -0.439 51.685 52.037 0.146 0.000 0.814 294 A CB 0.964 20.009 19.000 0.074 0.000 1.206 294 A HN 0.754 nan 8.150 nan 0.000 0.482 295 Y N 0.943 121.197 120.300 -0.077 0.000 2.331 295 Y HA 0.550 5.133 4.550 0.055 0.000 0.326 295 Y C -0.667 175.202 175.900 -0.053 0.000 1.020 295 Y CA -0.191 57.741 58.100 -0.281 0.000 1.136 295 Y CB 1.926 40.106 38.460 -0.467 0.000 1.157 295 Y HN 0.583 nan 8.280 nan 0.000 0.444 296 T N 4.120 118.400 114.554 -0.457 0.000 2.792 296 T HA 0.248 4.631 4.350 0.054 0.000 0.280 296 T C -0.466 173.916 174.700 -0.531 0.000 0.990 296 T CA -0.867 61.015 62.100 -0.364 0.000 0.960 296 T CB 0.872 69.615 68.868 -0.207 0.000 0.939 296 T HN 0.619 nan 8.240 nan 0.000 0.439 297 S N 2.059 117.522 115.700 -0.395 0.000 3.517 297 S HA 0.082 4.584 4.470 0.054 0.000 0.284 297 S C 0.330 174.848 174.600 -0.137 0.000 1.260 297 S CA -0.907 57.163 58.200 -0.217 0.000 0.975 297 S CB -0.444 62.780 63.200 0.041 0.000 1.540 297 S HN 0.805 nan 8.310 nan 0.000 0.506 298 W N 1.782 123.032 121.300 -0.083 0.000 2.961 298 W HA 0.097 4.789 4.660 0.053 0.000 0.240 298 W C 2.318 178.917 176.519 0.134 0.000 1.305 298 W CA -0.012 57.362 57.345 0.049 0.000 1.465 298 W CB -0.217 29.323 29.460 0.133 0.000 1.135 298 W HN 0.604 nan 8.180 nan 0.000 0.688 299 S N 0.199 116.048 115.700 0.248 0.000 2.383 299 S HA -0.247 4.255 4.470 0.054 0.000 0.229 299 S C 1.763 176.464 174.600 0.168 0.000 1.030 299 S CA 1.443 59.765 58.200 0.204 0.000 1.002 299 S CB -0.073 63.225 63.200 0.163 0.000 0.829 299 S HN 0.398 nan 8.310 nan 0.000 0.467 300 Q N -1.088 118.783 119.800 0.119 0.000 2.439 300 Q HA -0.024 4.348 4.340 0.054 0.000 0.211 300 Q C -0.130 175.952 176.000 0.137 0.000 0.978 300 Q CA 0.492 56.343 55.803 0.080 0.000 0.897 300 Q CB -0.032 28.703 28.738 -0.004 0.000 0.956 300 Q HN 0.499 nan 8.270 nan 0.000 0.483 301 F N 1.249 121.217 119.950 0.030 0.000 2.309 301 F HA 0.177 4.736 4.527 0.053 0.000 0.366 301 F C 0.702 176.483 175.800 -0.031 0.000 1.104 301 F CA -0.384 57.614 58.000 -0.003 0.000 1.179 301 F CB 0.635 39.667 39.000 0.053 0.000 1.437 301 F HN -0.169 nan 8.300 nan 0.000 0.528 302 Q N 3.144 122.723 119.800 -0.369 0.000 2.304 302 Q HA 0.092 4.464 4.340 0.054 0.000 0.204 302 Q C 0.029 175.748 176.000 -0.467 0.000 0.936 302 Q CA 0.883 56.499 55.803 -0.312 0.000 0.878 302 Q CB 0.515 29.207 28.738 -0.077 0.000 0.983 302 Q HN 0.822 nan 8.270 nan 0.000 0.516 303 Q N -1.332 118.155 119.800 -0.522 0.000 2.832 303 Q HA 0.573 4.946 4.340 0.054 0.000 0.322 303 Q C -1.396 174.434 176.000 -0.283 0.000 0.842 303 Q CA -0.727 54.863 55.803 -0.355 0.000 0.780 303 Q CB 1.062 29.754 28.738 -0.077 0.000 1.411 303 Q HN -0.017 nan 8.270 nan 0.000 0.490 304 L N 1.325 122.503 121.223 -0.074 0.000 2.514 304 L HA 0.434 4.807 4.340 0.054 0.000 0.257 304 L C -1.392 175.549 176.870 0.118 0.000 1.101 304 L CA -0.278 54.579 54.840 0.028 0.000 0.911 304 L CB 1.722 43.819 42.059 0.063 0.000 1.162 304 L HN 0.618 nan 8.230 nan 0.000 0.477 305 K N 2.017 122.465 120.400 0.080 0.000 2.265 305 K HA 0.902 5.255 4.320 0.054 0.000 0.267 305 K C -0.334 176.313 176.600 0.078 0.000 0.994 305 K CA -0.356 55.992 56.287 0.103 0.000 0.860 305 K CB 1.985 34.519 32.500 0.056 0.000 1.099 305 K HN 0.350 nan 8.250 nan 0.000 0.448 306 A N 2.867 125.742 122.820 0.091 0.000 2.287 306 A HA 0.593 4.945 4.320 0.054 0.000 0.273 306 A C -0.506 177.080 177.584 0.003 0.000 1.091 306 A CA -0.380 51.670 52.037 0.022 0.000 0.817 306 A CB 1.013 19.992 19.000 -0.035 0.000 1.069 306 A HN 0.782 nan 8.150 nan 0.000 0.492 307 T N 0.083 114.647 114.554 0.017 0.000 3.012 307 T HA 0.491 4.873 4.350 0.054 0.000 0.330 307 T C 0.059 174.763 174.700 0.007 0.000 1.321 307 T CA 0.028 62.120 62.100 -0.014 0.000 1.067 307 T CB 1.289 70.145 68.868 -0.020 0.000 1.235 307 T HN 1.207 nan 8.240 nan 0.000 0.479 308 S N 1.217 116.892 115.700 -0.042 0.000 2.652 308 S HA 0.276 4.779 4.470 0.054 0.000 0.267 308 S C 1.606 176.141 174.600 -0.107 0.000 1.201 308 S CA 0.009 58.204 58.200 -0.009 0.000 0.996 308 S CB 0.112 63.305 63.200 -0.011 0.000 1.054 308 S HN 0.715 nan 8.310 nan 0.000 0.561 309 T N 1.165 115.701 114.554 -0.031 0.000 2.833 309 T HA -0.079 4.304 4.350 0.054 0.000 0.269 309 T C 1.671 176.300 174.700 -0.118 0.000 1.054 309 T CA 1.504 63.559 62.100 -0.075 0.000 1.135 309 T CB -0.719 68.173 68.868 0.039 0.000 0.869 309 T HN 0.835 nan 8.240 nan 0.000 0.466 310 S N 0.166 115.821 115.700 -0.076 0.000 2.597 310 S HA 0.489 4.991 4.470 0.054 0.000 0.224 310 S C 1.652 176.204 174.600 -0.080 0.000 0.955 310 S CA 0.173 58.335 58.200 -0.064 0.000 0.933 310 S CB -0.083 63.099 63.200 -0.029 0.000 0.788 310 S HN 0.756 nan 8.310 nan 0.000 0.488 311 G N 1.043 109.771 108.800 -0.120 0.000 2.143 311 G HA2 -0.196 3.797 3.960 0.054 0.000 0.249 311 G HA3 -0.196 3.797 3.960 0.054 0.000 0.249 311 G C -0.415 174.444 174.900 -0.068 0.000 0.981 311 G CA 0.108 45.144 45.100 -0.107 0.000 0.665 311 G HN 0.572 nan 8.290 nan 0.000 0.528 312 D N 0.718 121.084 120.400 -0.057 0.000 2.264 312 D HA 0.432 5.105 4.640 0.054 0.000 0.249 312 D C 0.454 176.723 176.300 -0.052 0.000 1.070 312 D CA 0.229 54.203 54.000 -0.042 0.000 0.912 312 D CB 1.074 41.856 40.800 -0.029 0.000 1.193 312 D HN 0.045 nan 8.370 nan 0.000 0.427 313 T N 2.317 116.844 114.554 -0.046 0.000 2.851 313 T HA 0.122 4.505 4.350 0.054 0.000 0.298 313 T C 1.083 175.729 174.700 -0.090 0.000 0.977 313 T CA -0.401 61.666 62.100 -0.054 0.000 1.126 313 T CB 0.910 69.757 68.868 -0.035 0.000 0.916 313 T HN 0.129 nan 8.240 nan 0.000 0.529 314 L N 2.384 123.520 121.223 -0.145 0.000 2.546 314 L HA 0.513 4.886 4.340 0.054 0.000 0.185 314 L C 0.401 177.168 176.870 -0.172 0.000 1.247 314 L CA 0.681 55.344 54.840 -0.295 0.000 0.848 314 L CB -0.499 41.147 42.059 -0.687 0.000 1.133 314 L HN 0.616 nan 8.230 nan 0.000 0.504 315 F N -0.253 119.524 119.950 -0.288 0.000 2.450 315 F HA 0.577 5.130 4.527 0.042 0.000 0.328 315 F C -0.173 175.579 175.800 -0.081 0.000 1.068 315 F CA -0.328 57.597 58.000 -0.126 0.000 1.007 315 F CB 1.250 40.209 39.000 -0.068 0.000 1.251 315 F HN 0.148 nan 8.300 nan 0.000 0.492 316 Q N 4.554 124.302 119.800 -0.085 0.000 2.593 316 Q HA 0.216 4.589 4.340 0.054 0.000 0.242 316 Q C -2.160 173.768 176.000 -0.120 0.000 0.944 316 Q CA -0.871 54.953 55.803 0.034 0.000 1.041 316 Q CB 1.157 29.890 28.738 -0.009 0.000 1.588 316 Q HN 0.538 nan 8.270 nan 0.000 0.464 317 K N 2.321 122.757 120.400 0.059 0.000 2.482 317 K HA 0.327 4.680 4.320 0.054 0.000 0.251 317 K C -1.851 174.789 176.600 0.068 0.000 0.936 317 K CA -0.674 55.642 56.287 0.047 0.000 0.791 317 K CB 1.370 33.950 32.500 0.133 0.000 1.213 317 K HN 0.811 nan 8.250 nan 0.000 0.428 318 H N 2.838 121.891 119.070 -0.029 0.000 2.620 318 H HA 0.227 4.815 4.556 0.053 0.000 0.313 318 H C 0.409 175.719 175.328 -0.029 0.000 1.075 318 H CA 0.306 56.328 56.048 -0.043 0.000 1.397 318 H CB 1.003 30.757 29.762 -0.014 0.000 1.446 318 H HN 0.527 nan 8.280 nan 0.000 0.493 319 E N 3.206 123.060 120.200 -0.577 0.000 2.134 319 E HA 0.136 4.518 4.350 0.054 0.000 0.194 319 E C 1.154 177.491 176.600 -0.440 0.000 0.937 319 E CA 0.838 56.990 56.400 -0.414 0.000 0.874 319 E CB -0.361 28.858 29.700 -0.803 0.000 0.853 319 E HN 0.939 nan 8.360 nan 0.000 0.471 320 G N 2.493 110.933 108.800 -0.600 0.000 2.323 320 G HA2 -0.288 3.705 3.960 0.054 0.000 0.292 320 G HA3 -0.288 3.705 3.960 0.054 0.000 0.292 320 G C 0.114 175.095 174.900 0.136 0.000 1.040 320 G CA 0.409 45.353 45.100 -0.259 0.000 0.942 320 G HN 0.145 nan 8.290 nan 0.000 0.506 321 F N -0.128 119.806 119.950 -0.028 0.000 2.480 321 F HA 0.436 4.996 4.527 0.055 0.000 0.319 321 F C 1.312 177.180 175.800 0.113 0.000 1.230 321 F CA 0.229 58.277 58.000 0.081 0.000 1.285 321 F CB 0.765 39.918 39.000 0.256 0.000 1.208 321 F HN 0.354 nan 8.300 nan 0.000 0.579 322 K N -0.527 120.046 120.400 0.288 0.000 2.409 322 K HA 0.410 4.763 4.320 0.054 0.000 0.252 322 K C -1.694 175.044 176.600 0.230 0.000 1.036 322 K CA -1.146 55.273 56.287 0.220 0.000 0.871 322 K CB 0.850 33.434 32.500 0.139 0.000 1.374 322 K HN 0.182 nan 8.250 nan 0.000 0.459 323 D N -0.120 120.381 120.400 0.169 0.000 2.363 323 D HA 0.470 5.142 4.640 0.054 0.000 0.240 323 D C -0.317 176.012 176.300 0.048 0.000 1.236 323 D CA 0.090 54.109 54.000 0.033 0.000 0.927 323 D CB 0.940 41.706 40.800 -0.058 0.000 1.150 323 D HN 0.733 nan 8.370 nan 0.000 0.458 324 A N -0.342 122.428 122.820 -0.083 0.000 2.566 324 A HA 0.538 4.891 4.320 0.054 0.000 0.290 324 A C -1.908 175.683 177.584 0.012 0.000 1.071 324 A CA -0.775 51.311 52.037 0.082 0.000 0.658 324 A CB 0.715 19.731 19.000 0.026 0.000 1.285 324 A HN 0.371 nan 8.150 nan 0.000 0.427 325 Y N -0.032 120.310 120.300 0.070 0.000 2.487 325 Y HA 0.802 5.385 4.550 0.054 0.000 0.337 325 Y C 0.578 176.476 175.900 -0.002 0.000 1.076 325 Y CA -0.465 57.698 58.100 0.105 0.000 1.115 325 Y CB 1.843 40.399 38.460 0.158 0.000 1.235 325 Y HN 0.822 nan 8.280 nan 0.000 0.468 326 R N 2.140 122.739 120.500 0.164 0.000 2.740 326 R HA 0.704 5.077 4.340 0.054 0.000 0.282 326 R C -2.050 174.308 176.300 0.096 0.000 0.969 326 R CA -0.685 55.430 56.100 0.023 0.000 0.918 326 R CB 1.498 31.767 30.300 -0.052 0.000 1.175 326 R HN 0.686 nan 8.270 nan 0.000 0.464 327 I N 2.237 122.838 120.570 0.053 0.000 2.569 327 I HA 0.629 4.831 4.170 0.054 0.000 0.290 327 I C -1.551 174.598 176.117 0.053 0.000 1.088 327 I CA -0.334 61.031 61.300 0.108 0.000 1.047 327 I CB 1.873 39.977 38.000 0.174 0.000 1.237 327 I HN 0.854 nan 8.210 nan 0.000 0.421 328 A N 7.059 129.927 122.820 0.081 0.000 2.549 328 A HA 0.880 5.233 4.320 0.054 0.000 0.297 328 A C -2.131 175.540 177.584 0.145 0.000 1.061 328 A CA -0.534 51.546 52.037 0.072 0.000 0.690 328 A CB 2.209 21.219 19.000 0.017 0.000 1.287 328 A HN 0.673 nan 8.150 nan 0.000 0.402 329 L N 0.863 122.166 121.223 0.133 0.000 2.505 329 L HA 0.879 5.252 4.340 0.054 0.000 0.259 329 L C -0.197 176.730 176.870 0.095 0.000 0.952 329 L CA 0.545 55.474 54.840 0.147 0.000 0.840 329 L CB 2.260 44.387 42.059 0.114 0.000 1.358 329 L HN 1.524 nan 8.230 nan 0.000 0.409 330 G N 0.718 109.518 108.800 0.001 0.000 2.600 330 G HA2 0.617 4.609 3.960 0.054 0.000 0.293 330 G HA3 0.617 4.609 3.960 0.054 0.000 0.293 330 G C -1.445 173.246 174.900 -0.348 0.000 1.408 330 G CA 0.066 45.136 45.100 -0.051 0.000 0.782 330 G HN 0.757 nan 8.290 nan 0.000 0.482 331 T N -2.540 111.954 114.554 -0.101 0.000 2.903 331 T HA 0.767 5.149 4.350 0.054 0.000 0.299 331 T C -0.770 174.044 174.700 0.189 0.000 1.093 331 T CA -0.598 61.481 62.100 -0.034 0.000 1.002 331 T CB 2.084 71.040 68.868 0.147 0.000 1.127 331 T HN 0.606 nan 8.240 nan 0.000 0.488 332 T N 2.666 117.332 114.554 0.187 0.000 2.824 332 T HA 0.494 4.877 4.350 0.054 0.000 0.282 332 T C -1.846 172.721 174.700 -0.222 0.000 0.993 332 T CA -0.509 61.617 62.100 0.044 0.000 0.967 332 T CB 0.931 69.795 68.868 -0.005 0.000 0.960 332 T HN 0.664 nan 8.240 nan 0.000 0.441 333 Y N 3.202 123.265 120.300 -0.394 0.000 2.345 333 Y HA 0.436 5.018 4.550 0.054 0.000 0.331 333 Y C -1.285 174.400 175.900 -0.358 0.000 0.959 333 Y CA -2.024 55.707 58.100 -0.616 0.000 1.204 333 Y CB 0.423 38.522 38.460 -0.603 0.000 1.135 333 Y HN 0.666 nan 8.280 nan 0.000 0.477 334 Y N 7.505 127.514 120.300 -0.485 0.000 2.613 334 Y HA 0.035 4.618 4.550 0.054 0.000 0.354 334 Y C 0.807 176.308 175.900 -0.666 0.000 1.063 334 Y CA -0.252 57.596 58.100 -0.420 0.000 1.384 334 Y CB 0.111 38.417 38.460 -0.258 0.000 1.199 334 Y HN 0.795 nan 8.280 nan 0.000 0.517 335 Y N 2.961 122.964 120.300 -0.496 0.000 2.060 335 Y HA -0.219 4.364 4.550 0.054 0.000 0.276 335 Y C 1.026 176.845 175.900 -0.135 0.000 1.127 335 Y CA 1.870 59.750 58.100 -0.366 0.000 1.104 335 Y CB 0.292 38.848 38.460 0.159 0.000 0.983 335 Y HN 0.621 nan 8.280 nan 0.000 0.483 336 D N -2.812 117.608 120.400 0.033 0.000 2.812 336 D HA 0.089 4.761 4.640 0.054 0.000 0.318 336 D C 0.094 176.357 176.300 -0.061 0.000 1.234 336 D CA 0.191 54.172 54.000 -0.033 0.000 0.989 336 D CB 0.283 41.150 40.800 0.112 0.000 1.442 336 D HN 0.130 nan 8.370 nan 0.000 0.537 337 D N -0.170 120.169 120.400 -0.101 0.000 2.190 337 D HA -0.172 4.500 4.640 0.054 0.000 0.200 337 D C 1.287 177.405 176.300 -0.303 0.000 0.992 337 D CA 1.471 55.361 54.000 -0.183 0.000 0.854 337 D CB -0.024 40.676 40.800 -0.167 0.000 0.936 337 D HN 0.238 nan 8.370 nan 0.000 0.462 338 N N -0.379 118.122 118.700 -0.332 0.000 2.178 338 N HA -0.015 4.758 4.740 0.054 0.000 0.189 338 N C 0.207 175.236 175.510 -0.802 0.000 1.048 338 N CA 0.438 53.027 53.050 -0.768 0.000 0.855 338 N CB -0.515 37.469 38.487 -0.838 0.000 1.028 338 N HN 0.223 nan 8.380 nan 0.000 0.441 339 W N 1.474 122.661 121.300 -0.188 0.000 2.202 339 W HA 0.297 4.989 4.660 0.054 0.000 0.332 339 W C 0.247 176.525 176.519 -0.402 0.000 1.263 339 W CA 0.040 57.222 57.345 -0.272 0.000 1.223 339 W CB 0.711 30.158 29.460 -0.022 0.000 1.128 339 W HN -0.205 nan 8.180 nan 0.000 0.573 340 T N 2.059 116.284 114.554 -0.549 0.000 2.843 340 T HA 0.689 5.071 4.350 0.054 0.000 0.302 340 T C -1.545 172.625 174.700 -0.884 0.000 1.232 340 T CA -0.806 61.047 62.100 -0.412 0.000 1.009 340 T CB 1.367 70.142 68.868 -0.154 0.000 1.254 340 T HN 0.122 nan 8.240 nan 0.000 0.504 341 F N 0.725 120.739 119.950 0.107 0.000 2.678 341 F HA 0.656 5.215 4.527 0.054 0.000 0.308 341 F C -0.235 175.626 175.800 0.102 0.000 1.118 341 F CA -1.209 56.869 58.000 0.130 0.000 0.959 341 F CB 1.977 41.078 39.000 0.169 0.000 1.305 341 F HN 0.515 nan 8.300 nan 0.000 0.443 342 R N 0.064 120.744 120.500 0.300 0.000 2.771 342 R HA 0.951 5.324 4.340 0.054 0.000 0.274 342 R C -1.655 174.770 176.300 0.208 0.000 0.987 342 R CA -0.838 55.396 56.100 0.224 0.000 0.908 342 R CB 2.377 32.770 30.300 0.156 0.000 1.213 342 R HN 0.603 nan 8.270 nan 0.000 0.468 343 T N -0.565 114.106 114.554 0.194 0.000 2.841 343 T HA 0.842 5.225 4.350 0.054 0.000 0.296 343 T C -1.173 173.620 174.700 0.155 0.000 1.166 343 T CA -0.191 62.007 62.100 0.163 0.000 1.007 343 T CB 2.123 71.079 68.868 0.146 0.000 1.253 343 T HN 0.952 nan 8.240 nan 0.000 0.511 344 G N 0.582 109.467 108.800 0.141 0.000 2.377 344 G HA2 0.559 4.552 3.960 0.054 0.000 0.297 344 G HA3 0.559 4.552 3.960 0.054 0.000 0.297 344 G C -2.162 172.826 174.900 0.147 0.000 1.547 344 G CA -0.695 44.487 45.100 0.136 0.000 0.833 344 G HN 0.771 nan 8.290 nan 0.000 0.583 345 I N -0.285 120.366 120.570 0.136 0.000 2.934 345 I HA 0.895 5.098 4.170 0.054 0.000 0.306 345 I C 0.182 176.374 176.117 0.126 0.000 1.110 345 I CA -1.199 60.196 61.300 0.159 0.000 1.019 345 I CB 2.267 40.350 38.000 0.139 0.000 1.227 345 I HN 1.067 nan 8.210 nan 0.000 0.434 346 A N 3.001 125.906 122.820 0.142 0.000 2.601 346 A HA 0.863 5.216 4.320 0.054 0.000 0.291 346 A C -2.082 175.557 177.584 0.092 0.000 1.075 346 A CA -0.451 51.599 52.037 0.021 0.000 0.671 346 A CB 1.997 20.838 19.000 -0.266 0.000 1.277 346 A HN 0.700 nan 8.150 nan 0.000 0.417 347 F N 1.636 121.473 119.950 -0.189 0.000 2.651 347 F HA 0.563 5.123 4.527 0.055 0.000 0.329 347 F C -1.970 173.706 175.800 -0.207 0.000 1.186 347 F CA -0.707 57.103 58.000 -0.317 0.000 1.046 347 F CB 1.735 40.460 39.000 -0.458 0.000 1.296 347 F HN 0.680 nan 8.300 nan 0.000 0.497 348 D N 3.401 123.207 120.400 -0.990 0.000 2.502 348 D HA 0.294 4.966 4.640 0.054 0.000 0.249 348 D C -1.250 174.506 176.300 -0.906 0.000 1.092 348 D CA -0.504 53.047 54.000 -0.750 0.000 0.839 348 D CB 1.761 42.394 40.800 -0.279 0.000 1.264 348 D HN 0.479 nan 8.370 nan 0.000 0.511 349 D N 1.081 121.097 120.400 -0.641 0.000 2.348 349 D HA 0.224 4.896 4.640 0.054 0.000 0.253 349 D C -0.241 175.920 176.300 -0.232 0.000 1.161 349 D CA -0.179 53.620 54.000 -0.336 0.000 0.876 349 D CB 1.045 41.821 40.800 -0.040 0.000 1.160 349 D HN 0.238 nan 8.370 nan 0.000 0.459 350 S N 3.788 119.349 115.700 -0.230 0.000 2.562 350 S HA 0.179 4.682 4.470 0.054 0.000 0.281 350 S C -1.434 172.965 174.600 -0.335 0.000 1.333 350 S CA -1.051 56.964 58.200 -0.308 0.000 1.052 350 S CB 1.006 64.034 63.200 -0.285 0.000 0.884 350 S HN 0.503 nan 8.310 nan 0.000 0.506 351 P HA 0.080 nan 4.420 nan 0.000 0.240 351 P C -0.079 176.857 177.300 -0.608 0.000 1.190 351 P CA 0.177 62.990 63.100 -0.477 0.000 0.781 351 P CB -0.047 31.276 31.700 -0.629 0.000 0.931 352 V N 5.046 124.429 119.914 -0.885 0.000 2.390 352 V HA 0.093 4.245 4.120 0.054 0.000 0.260 352 V C -1.775 174.127 176.094 -0.321 0.000 1.043 352 V CA -1.333 60.482 62.300 -0.808 0.000 1.047 352 V CB -0.156 31.205 31.823 -0.770 0.000 1.066 352 V HN 0.141 nan 8.190 nan 0.000 0.481 353 P HA 0.073 nan 4.420 nan 0.000 0.263 353 P C 0.253 177.534 177.300 -0.032 0.000 1.276 353 P CA 0.105 63.173 63.100 -0.053 0.000 0.986 353 P CB 0.413 32.121 31.700 0.014 0.000 1.105 354 A N 5.124 127.923 122.820 -0.035 0.000 2.520 354 A HA -0.063 4.290 4.320 0.054 0.000 0.279 354 A C 1.211 178.809 177.584 0.023 0.000 1.031 354 A CA 1.272 53.304 52.037 -0.008 0.000 0.943 354 A CB -1.040 17.962 19.000 0.004 0.000 0.899 354 A HN 0.749 nan 8.150 nan 0.000 0.508 355 Q N -0.229 119.593 119.800 0.037 0.000 7.939 355 Q HA -0.118 4.255 4.340 0.054 0.000 0.368 355 Q C 0.493 176.541 176.000 0.080 0.000 0.943 355 Q CA 0.516 56.356 55.803 0.062 0.000 0.540 355 Q CB -0.596 28.181 28.738 0.064 0.000 0.167 355 Q HN 0.527 nan 8.270 nan 0.000 0.898 356 N N 0.888 119.632 118.700 0.074 0.000 2.398 356 N HA 0.189 4.961 4.740 0.054 0.000 0.188 356 N C -0.482 175.081 175.510 0.090 0.000 1.122 356 N CA -0.229 52.879 53.050 0.098 0.000 0.866 356 N CB 0.245 38.785 38.487 0.088 0.000 0.970 356 N HN 0.145 nan 8.380 nan 0.000 0.462 357 R N 0.930 121.464 120.500 0.056 0.000 2.587 357 R HA 0.001 4.373 4.340 0.054 0.000 0.268 357 R C -0.267 176.072 176.300 0.064 0.000 0.978 357 R CA 0.629 56.754 56.100 0.042 0.000 1.097 357 R CB 0.073 30.394 30.300 0.035 0.000 0.917 357 R HN 0.162 nan 8.270 nan 0.000 0.414 358 S N 1.472 117.202 115.700 0.050 0.000 2.575 358 S HA 0.264 4.767 4.470 0.054 0.000 0.278 358 S C 0.741 175.322 174.600 -0.033 0.000 1.139 358 S CA -1.054 57.159 58.200 0.023 0.000 0.954 358 S CB 1.103 64.355 63.200 0.087 0.000 1.054 358 S HN 0.694 nan 8.310 nan 0.000 0.483 359 I N -0.686 119.783 120.570 -0.169 0.000 3.334 359 I HA 0.087 4.290 4.170 0.054 0.000 0.282 359 I C 1.492 177.639 176.117 0.050 0.000 1.313 359 I CA 0.535 61.738 61.300 -0.162 0.000 1.396 359 I CB -0.329 37.359 38.000 -0.519 0.000 1.054 359 I HN 0.513 nan 8.210 nan 0.000 0.495 360 S N 1.011 116.742 115.700 0.051 0.000 2.486 360 S HA 0.319 4.822 4.470 0.054 0.000 0.220 360 S C 0.857 175.514 174.600 0.096 0.000 1.011 360 S CA 0.263 58.539 58.200 0.128 0.000 0.921 360 S CB 0.049 63.309 63.200 0.100 0.000 0.785 360 S HN 0.365 nan 8.310 nan 0.000 0.517 361 I N 1.790 122.418 120.570 0.097 0.000 2.905 361 I HA 0.319 4.522 4.170 0.054 0.000 0.297 361 I C -2.880 173.275 176.117 0.064 0.000 1.358 361 I CA -2.209 59.162 61.300 0.119 0.000 0.975 361 I CB 0.874 39.023 38.000 0.249 0.000 1.857 361 I HN -0.214 nan 8.210 nan 0.000 0.612 362 P HA 0.114 nan 4.420 nan 0.000 0.266 362 P C -0.502 176.774 177.300 -0.041 0.000 1.419 362 P CA 0.226 63.320 63.100 -0.010 0.000 1.112 362 P CB 0.218 31.909 31.700 -0.015 0.000 1.438 363 D N 2.615 122.974 120.400 -0.067 0.000 2.228 363 D HA 0.417 5.089 4.640 0.054 0.000 0.247 363 D C -0.769 175.454 176.300 -0.127 0.000 0.995 363 D CA -0.341 53.585 54.000 -0.123 0.000 0.903 363 D CB 1.169 41.847 40.800 -0.204 0.000 1.205 363 D HN 0.264 nan 8.370 nan 0.000 0.459 364 Q N 1.414 121.135 119.800 -0.132 0.000 2.430 364 Q HA 0.287 4.660 4.340 0.054 0.000 0.253 364 Q C -1.467 174.478 176.000 -0.091 0.000 0.945 364 Q CA -1.013 54.730 55.803 -0.101 0.000 0.964 364 Q CB 0.703 29.393 28.738 -0.081 0.000 1.460 364 Q HN 0.174 nan 8.270 nan 0.000 0.428 365 D N 2.556 122.923 120.400 -0.055 0.000 3.046 365 D HA -0.118 4.555 4.640 0.054 0.000 0.213 365 D C -0.463 175.869 176.300 0.053 0.000 1.074 365 D CA 1.153 55.136 54.000 -0.029 0.000 0.785 365 D CB 0.461 41.373 40.800 0.187 0.000 1.160 365 D HN 0.341 nan 8.370 nan 0.000 0.524 366 R N 1.456 121.931 120.500 -0.042 0.000 2.664 366 R HA 0.647 5.019 4.340 0.054 0.000 0.286 366 R C -0.671 175.762 176.300 0.221 0.000 0.967 366 R CA -0.831 55.318 56.100 0.081 0.000 0.933 366 R CB 1.326 31.611 30.300 -0.025 0.000 1.146 366 R HN 0.198 nan 8.270 nan 0.000 0.468 367 F N 1.150 121.194 119.950 0.157 0.000 2.507 367 F HA 0.385 4.944 4.527 0.054 0.000 0.328 367 F C -0.885 175.055 175.800 0.233 0.000 1.136 367 F CA -0.922 57.290 58.000 0.355 0.000 0.930 367 F CB 1.179 40.420 39.000 0.401 0.000 1.166 367 F HN 0.366 nan 8.300 nan 0.000 0.436 368 W N 4.782 126.160 121.300 0.131 0.000 2.496 368 W HA 0.770 5.462 4.660 0.054 0.000 0.327 368 W C -1.272 175.296 176.519 0.082 0.000 1.086 368 W CA -1.065 56.316 57.345 0.059 0.000 1.222 368 W CB 1.081 30.580 29.460 0.066 0.000 1.304 368 W HN 0.173 nan 8.180 nan 0.000 0.547 369 L N 3.137 124.520 121.223 0.267 0.000 2.476 369 L HA 0.547 4.920 4.340 0.054 0.000 0.269 369 L C -0.317 176.676 176.870 0.205 0.000 0.965 369 L CA -0.037 54.932 54.840 0.214 0.000 0.845 369 L CB 1.750 43.920 42.059 0.185 0.000 1.259 369 L HN 0.360 nan 8.230 nan 0.000 0.403 370 S N 1.557 117.378 115.700 0.203 0.000 2.632 370 S HA 0.993 5.496 4.470 0.054 0.000 0.289 370 S C -1.090 173.613 174.600 0.171 0.000 1.115 370 S CA -0.691 57.624 58.200 0.192 0.000 0.889 370 S CB 2.258 65.568 63.200 0.183 0.000 1.116 370 S HN 0.706 nan 8.310 nan 0.000 0.486 371 A N 0.248 123.174 122.820 0.177 0.000 2.547 371 A HA 0.938 5.290 4.320 0.054 0.000 0.297 371 A C -0.404 177.291 177.584 0.186 0.000 1.056 371 A CA -0.330 51.814 52.037 0.179 0.000 0.688 371 A CB 1.522 20.629 19.000 0.178 0.000 1.282 371 A HN 1.355 nan 8.150 nan 0.000 0.400 372 G N -0.563 108.354 108.800 0.194 0.000 2.623 372 G HA2 0.696 4.689 3.960 0.054 0.000 0.290 372 G HA3 0.696 4.689 3.960 0.054 0.000 0.290 372 G C -1.144 173.892 174.900 0.226 0.000 1.437 372 G CA 0.168 45.378 45.100 0.183 0.000 0.798 372 G HN 1.026 nan 8.290 nan 0.000 0.488 373 T N -0.716 113.949 114.554 0.186 0.000 2.896 373 T HA 0.812 5.194 4.350 0.054 0.000 0.297 373 T C -0.702 174.003 174.700 0.009 0.000 1.108 373 T CA -0.212 61.965 62.100 0.128 0.000 1.004 373 T CB 1.943 70.990 68.868 0.299 0.000 1.159 373 T HN 0.632 nan 8.240 nan 0.000 0.499 374 T N 2.139 116.616 114.554 -0.127 0.000 2.906 374 T HA 0.595 4.977 4.350 0.054 0.000 0.295 374 T C -1.928 172.604 174.700 -0.280 0.000 1.061 374 T CA -0.476 61.525 62.100 -0.166 0.000 1.000 374 T CB 1.400 70.164 68.868 -0.172 0.000 1.103 374 T HN 0.551 nan 8.240 nan 0.000 0.486 375 Y N 1.595 121.568 120.300 -0.545 0.000 2.359 375 Y HA 0.572 5.155 4.550 0.054 0.000 0.336 375 Y C -0.456 174.898 175.900 -0.909 0.000 1.098 375 Y CA -0.845 56.737 58.100 -0.864 0.000 1.272 375 Y CB 0.390 38.200 38.460 -1.083 0.000 1.112 375 Y HN 0.900 nan 8.280 nan 0.000 0.481 376 A N 4.600 126.752 122.820 -1.115 0.000 2.388 376 A HA 0.382 4.734 4.320 0.054 0.000 0.257 376 A C -0.275 176.660 177.584 -1.081 0.000 1.095 376 A CA -0.131 51.365 52.037 -0.903 0.000 0.791 376 A CB 0.176 18.828 19.000 -0.580 0.000 1.029 376 A HN 0.914 nan 8.150 nan 0.000 0.489 377 F N 0.381 120.110 119.950 -0.368 0.000 2.383 377 F HA 0.079 4.638 4.527 0.054 0.000 0.287 377 F C 1.433 177.106 175.800 -0.211 0.000 1.069 377 F CA 0.986 58.854 58.000 -0.220 0.000 1.402 377 F CB 0.235 39.184 39.000 -0.085 0.000 1.116 377 F HN 0.675 nan 8.300 nan 0.000 0.549 378 N N -1.588 117.084 118.700 -0.046 0.000 2.194 378 N HA 0.087 4.860 4.740 0.054 0.000 0.233 378 N C -0.109 175.322 175.510 -0.130 0.000 1.392 378 N CA -0.329 52.671 53.050 -0.083 0.000 0.790 378 N CB -0.272 38.196 38.487 -0.033 0.000 1.291 378 N HN 0.110 nan 8.380 nan 0.000 0.518 379 K N -1.537 118.757 120.400 -0.176 0.000 3.533 379 K HA -0.149 4.204 4.320 0.054 0.000 0.289 379 K C -0.633 175.852 176.600 -0.191 0.000 1.317 379 K CA 1.434 57.613 56.287 -0.179 0.000 0.967 379 K CB -1.391 31.023 32.500 -0.144 0.000 1.323 379 K HN 0.205 nan 8.250 nan 0.000 0.477 380 D N -1.022 119.247 120.400 -0.219 0.000 2.525 380 D HA 0.338 5.010 4.640 0.054 0.000 0.231 380 D C -0.558 175.476 176.300 -0.443 0.000 1.216 380 D CA 0.682 54.478 54.000 -0.340 0.000 0.813 380 D CB 1.337 41.910 40.800 -0.378 0.000 1.108 380 D HN 0.354 nan 8.370 nan 0.000 0.524 381 A N 0.209 122.895 122.820 -0.224 0.000 2.556 381 A HA 0.842 5.195 4.320 0.054 0.000 0.294 381 A C -1.139 176.394 177.584 -0.084 0.000 1.091 381 A CA -0.456 51.545 52.037 -0.061 0.000 0.704 381 A CB 1.678 20.789 19.000 0.184 0.000 1.300 381 A HN 0.252 nan 8.150 nan 0.000 0.406 382 S N -0.538 115.107 115.700 -0.093 0.000 2.658 382 S HA 0.430 4.933 4.470 0.054 0.000 0.312 382 S C -1.520 172.938 174.600 -0.237 0.000 1.006 382 S CA -0.275 57.723 58.200 -0.336 0.000 0.855 382 S CB 0.242 63.254 63.200 -0.314 0.000 1.053 382 S HN 1.996 nan 8.310 nan 0.000 0.455 383 V N 2.330 122.046 119.914 -0.330 0.000 2.612 383 V HA 0.676 4.829 4.120 0.054 0.000 0.301 383 V C -1.073 174.931 176.094 -0.149 0.000 1.046 383 V CA -0.214 61.937 62.300 -0.248 0.000 0.946 383 V CB 1.730 33.371 31.823 -0.304 0.000 1.003 383 V HN 1.024 nan 8.190 nan 0.000 0.459 384 D N 3.298 123.664 120.400 -0.057 0.000 2.252 384 D HA 0.654 5.327 4.640 0.054 0.000 0.245 384 D C -1.053 175.244 176.300 -0.005 0.000 1.009 384 D CA 0.008 53.990 54.000 -0.030 0.000 0.870 384 D CB 2.149 42.939 40.800 -0.016 0.000 1.251 384 D HN 0.306 nan 8.370 nan 0.000 0.460 385 V N 1.030 120.941 119.914 -0.004 0.000 2.610 385 V HA 0.699 4.851 4.120 0.054 0.000 0.298 385 V C 0.188 176.283 176.094 0.002 0.000 1.067 385 V CA -0.688 61.603 62.300 -0.016 0.000 0.894 385 V CB 1.924 33.812 31.823 0.107 0.000 1.015 385 V HN 0.629 nan 8.190 nan 0.000 0.432 386 G N 3.051 111.791 108.800 -0.101 0.000 2.533 386 G HA2 0.834 4.827 3.960 0.054 0.000 0.304 386 G HA3 0.834 4.827 3.960 0.054 0.000 0.304 386 G C -1.575 173.397 174.900 0.120 0.000 1.263 386 G CA -0.740 44.368 45.100 0.013 0.000 0.964 386 G HN 0.642 nan 8.290 nan 0.000 0.479 387 V N -0.429 119.626 119.914 0.234 0.000 3.012 387 V HA 0.822 4.975 4.120 0.054 0.000 0.307 387 V C -0.398 175.868 176.094 0.287 0.000 1.166 387 V CA -0.886 61.635 62.300 0.367 0.000 0.974 387 V CB 1.866 33.967 31.823 0.463 0.000 1.040 387 V HN 0.908 nan 8.190 nan 0.000 0.428 388 S N 1.595 117.471 115.700 0.293 0.000 2.543 388 S HA 0.639 5.142 4.470 0.054 0.000 0.271 388 S C -2.036 172.612 174.600 0.080 0.000 1.148 388 S CA -0.414 57.905 58.200 0.198 0.000 0.914 388 S CB 1.311 64.627 63.200 0.193 0.000 1.096 388 S HN 0.844 nan 8.310 nan 0.000 0.471 389 Y N 5.528 125.665 120.300 -0.271 0.000 2.328 389 Y HA 0.704 5.287 4.550 0.054 0.000 0.337 389 Y C -0.609 174.990 175.900 -0.502 0.000 1.008 389 Y CA -0.753 56.855 58.100 -0.819 0.000 1.129 389 Y CB 0.823 38.553 38.460 -1.216 0.000 1.185 389 Y HN 0.617 nan 8.280 nan 0.000 0.476 390 M N 7.173 126.216 119.600 -0.928 0.000 2.456 390 M HA 0.295 4.807 4.480 0.054 0.000 0.324 390 M C -1.150 174.659 176.300 -0.819 0.000 1.124 390 M CA -0.691 54.127 55.300 -0.803 0.000 0.959 390 M CB 2.120 34.270 32.600 -0.750 0.000 1.692 390 M HN 0.838 nan 8.290 nan 0.000 0.444 391 H N 0.757 119.446 119.070 -0.636 0.000 2.961 391 H HA 0.772 5.361 4.556 0.055 0.000 0.371 391 H C -1.525 173.714 175.328 -0.150 0.000 1.190 391 H CA -0.434 55.355 56.048 -0.432 0.000 1.138 391 H CB 1.612 31.081 29.762 -0.487 0.000 1.816 391 H HN 0.755 nan 8.280 nan 0.000 0.551 392 G N 0.574 108.885 108.800 -0.815 0.000 3.119 392 G HA2 0.409 4.401 3.960 0.054 0.000 0.206 392 G HA3 0.409 4.401 3.960 0.054 0.000 0.206 392 G C -1.135 173.409 174.900 -0.592 0.000 1.313 392 G CA -0.642 44.106 45.100 -0.586 0.000 1.010 392 G HN 0.619 nan 8.290 nan 0.000 0.578 393 Q N -0.227 119.441 119.800 -0.220 0.000 2.304 393 Q HA 0.538 4.911 4.340 0.054 0.000 0.270 393 Q C -0.611 175.361 176.000 -0.046 0.000 1.035 393 Q CA -0.385 55.360 55.803 -0.097 0.000 0.781 393 Q CB 1.652 30.395 28.738 0.008 0.000 1.261 393 Q HN 0.407 nan 8.270 nan 0.000 0.444 394 S N 2.334 118.022 115.700 -0.020 0.000 2.544 394 S HA 0.357 4.859 4.470 0.054 0.000 0.290 394 S C -0.073 174.537 174.600 0.017 0.000 1.276 394 S CA -0.054 58.149 58.200 0.005 0.000 1.075 394 S CB -0.168 63.045 63.200 0.021 0.000 0.849 394 S HN 0.542 nan 8.310 nan 0.000 0.494 395 V N 1.520 121.447 119.914 0.023 0.000 3.046 395 V HA 0.725 4.877 4.120 0.054 0.000 0.316 395 V C -0.633 175.496 176.094 0.057 0.000 1.104 395 V CA -1.249 61.069 62.300 0.031 0.000 1.006 395 V CB 1.742 33.574 31.823 0.015 0.000 1.058 395 V HN 0.587 nan 8.190 nan 0.000 0.440 396 K N 1.736 122.174 120.400 0.064 0.000 2.244 396 K HA 0.774 5.126 4.320 0.054 0.000 0.260 396 K C -1.211 175.453 176.600 0.107 0.000 0.951 396 K CA -0.314 56.027 56.287 0.091 0.000 0.826 396 K CB 1.654 34.199 32.500 0.074 0.000 1.108 396 K HN 0.740 nan 8.250 nan 0.000 0.433 397 I N 3.335 124.006 120.570 0.168 0.000 2.448 397 I HA 0.260 4.463 4.170 0.054 0.000 0.281 397 I C -0.729 175.572 176.117 0.308 0.000 1.027 397 I CA -0.836 60.580 61.300 0.193 0.000 1.111 397 I CB 1.391 39.482 38.000 0.150 0.000 1.236 397 I HN 0.403 nan 8.210 nan 0.000 0.452 398 N N 6.425 125.256 118.700 0.219 0.000 2.462 398 N HA 0.299 5.072 4.740 0.054 0.000 0.242 398 N C -0.675 174.977 175.510 0.237 0.000 1.010 398 N CA -0.117 53.065 53.050 0.220 0.000 0.939 398 N CB 1.793 40.357 38.487 0.128 0.000 1.127 398 N HN 0.647 nan 8.380 nan 0.000 0.509 399 E N 0.572 120.990 120.200 0.364 0.000 2.317 399 E HA 0.540 4.923 4.350 0.054 0.000 0.270 399 E C 0.475 177.300 176.600 0.376 0.000 0.885 399 E CA -0.745 55.850 56.400 0.325 0.000 0.760 399 E CB 1.740 31.624 29.700 0.305 0.000 1.227 399 E HN 0.560 nan 8.360 nan 0.000 0.434 400 G N 3.643 112.591 108.800 0.246 0.000 2.578 400 G HA2 -0.262 3.731 3.960 0.054 0.000 0.284 400 G HA3 -0.262 3.731 3.960 0.054 0.000 0.284 400 G C -1.353 173.582 174.900 0.059 0.000 1.283 400 G CA 0.117 45.332 45.100 0.191 0.000 0.944 400 G HN 0.603 nan 8.290 nan 0.000 0.558 401 P HA 0.093 nan 4.420 nan 0.000 0.231 401 P C 0.300 177.461 177.300 -0.232 0.000 1.168 401 P CA 0.950 63.896 63.100 -0.256 0.000 0.779 401 P CB 0.053 31.500 31.700 -0.421 0.000 0.844 402 Y N 0.825 121.088 120.300 -0.062 0.000 2.299 402 Y HA 0.353 4.934 4.550 0.051 0.000 0.335 402 Y C 1.131 176.894 175.900 -0.228 0.000 1.287 402 Y CA -0.243 57.706 58.100 -0.251 0.000 1.424 402 Y CB 0.297 38.473 38.460 -0.473 0.000 1.326 402 Y HN -0.103 nan 8.280 nan 0.000 0.567 403 Q N 1.515 121.147 119.800 -0.280 0.000 2.285 403 Q HA 0.490 4.862 4.340 0.054 0.000 0.269 403 Q C -1.682 174.122 176.000 -0.327 0.000 1.030 403 Q CA -0.532 55.197 55.803 -0.124 0.000 0.788 403 Q CB 1.953 30.665 28.738 -0.043 0.000 1.266 403 Q HN 0.522 nan 8.270 nan 0.000 0.438 404 F N 0.375 120.380 119.950 0.092 0.000 2.732 404 F HA 0.642 5.201 4.527 0.053 0.000 0.394 404 F C -0.078 175.767 175.800 0.074 0.000 1.194 404 F CA -1.046 57.007 58.000 0.089 0.000 1.127 404 F CB 1.252 40.312 39.000 0.099 0.000 1.470 404 F HN 0.438 nan 8.300 nan 0.000 0.505 405 E N 0.195 120.578 120.200 0.306 0.000 2.531 405 E HA 0.359 4.741 4.350 0.054 0.000 0.323 405 E C -1.831 174.858 176.600 0.149 0.000 0.908 405 E CA -0.326 56.179 56.400 0.175 0.000 0.792 405 E CB 1.318 31.092 29.700 0.123 0.000 1.360 405 E HN 0.600 nan 8.360 nan 0.000 0.394 406 S N 3.386 119.150 115.700 0.105 0.000 2.473 406 S HA 0.686 5.188 4.470 0.054 0.000 0.307 406 S C -0.669 173.949 174.600 0.030 0.000 1.094 406 S CA -0.669 57.571 58.200 0.067 0.000 1.070 406 S CB 1.437 64.665 63.200 0.047 0.000 1.019 406 S HN 0.506 nan 8.310 nan 0.000 0.480 407 E N 1.933 122.146 120.200 0.021 0.000 2.266 407 E HA 0.809 5.191 4.350 0.054 0.000 0.268 407 E C -0.322 176.269 176.600 -0.014 0.000 0.879 407 E CA -1.031 55.370 56.400 0.001 0.000 0.762 407 E CB 1.555 31.268 29.700 0.021 0.000 1.199 407 E HN 0.885 nan 8.360 nan 0.000 0.422 408 G N 1.853 110.627 108.800 -0.044 0.000 2.759 408 G HA2 0.528 4.521 3.960 0.054 0.000 0.297 408 G HA3 0.528 4.521 3.960 0.054 0.000 0.297 408 G C -1.554 173.299 174.900 -0.079 0.000 1.434 408 G CA -1.077 43.992 45.100 -0.052 0.000 0.980 408 G HN 0.666 nan 8.290 nan 0.000 0.531 409 K N -0.083 120.296 120.400 -0.034 0.000 2.400 409 K HA 0.924 5.277 4.320 0.054 0.000 0.246 409 K C -0.864 175.711 176.600 -0.041 0.000 0.995 409 K CA -1.089 55.168 56.287 -0.049 0.000 0.840 409 K CB 2.806 35.374 32.500 0.113 0.000 1.293 409 K HN 1.152 nan 8.250 nan 0.000 0.445 410 A N 0.995 123.739 122.820 -0.127 0.000 2.574 410 A HA 0.644 4.996 4.320 0.054 0.000 0.297 410 A C -2.322 175.207 177.584 -0.092 0.000 1.062 410 A CA -0.853 51.139 52.037 -0.075 0.000 0.686 410 A CB 0.891 19.773 19.000 -0.195 0.000 1.285 410 A HN 0.680 nan 8.150 nan 0.000 0.403 411 W N 1.530 122.816 121.300 -0.024 0.000 2.702 411 W HA 0.676 5.368 4.660 0.054 0.000 0.331 411 W C -0.537 175.963 176.519 -0.032 0.000 1.049 411 W CA -0.412 56.964 57.345 0.052 0.000 1.230 411 W CB 1.740 31.261 29.460 0.102 0.000 1.408 411 W HN 0.469 nan 8.180 nan 0.000 0.492 412 L N 2.579 123.942 121.223 0.232 0.000 2.304 412 L HA 0.666 5.038 4.340 0.054 0.000 0.268 412 L C -1.045 176.044 176.870 0.366 0.000 1.010 412 L CA -1.146 53.785 54.840 0.152 0.000 0.813 412 L CB 1.434 43.529 42.059 0.060 0.000 1.315 412 L HN 0.393 nan 8.230 nan 0.000 0.445 413 F N 0.181 120.188 119.950 0.096 0.000 2.911 413 F HA 0.575 5.135 4.527 0.054 0.000 0.349 413 F C -0.394 175.464 175.800 0.096 0.000 1.222 413 F CA -0.572 57.515 58.000 0.145 0.000 1.164 413 F CB 1.167 40.300 39.000 0.222 0.000 1.454 413 F HN 0.420 nan 8.300 nan 0.000 0.616 414 G N 2.152 110.654 108.800 -0.498 0.000 2.600 414 G HA2 0.710 4.703 3.960 0.054 0.000 0.303 414 G HA3 0.710 4.703 3.960 0.054 0.000 0.303 414 G C -1.537 173.072 174.900 -0.485 0.000 1.253 414 G CA -1.042 43.822 45.100 -0.393 0.000 0.974 414 G HN 0.563 nan 8.290 nan 0.000 0.483 415 T N 1.143 115.592 114.554 -0.175 0.000 3.483 415 T HA 0.349 4.732 4.350 0.054 0.000 0.329 415 T C -0.885 173.897 174.700 0.137 0.000 1.014 415 T CA -0.663 61.417 62.100 -0.034 0.000 1.056 415 T CB 1.025 69.906 68.868 0.022 0.000 1.090 415 T HN 0.484 nan 8.240 nan 0.000 0.460 416 N N 1.467 120.259 118.700 0.153 0.000 2.335 416 N HA 0.611 5.384 4.740 0.054 0.000 0.304 416 N C -1.494 174.233 175.510 0.362 0.000 1.135 416 N CA -0.576 52.612 53.050 0.229 0.000 0.817 416 N CB 1.694 40.254 38.487 0.121 0.000 1.294 416 N HN 0.285 nan 8.380 nan 0.000 0.497 417 F N 1.181 121.153 119.950 0.037 0.000 2.402 417 F HA 0.374 4.934 4.527 0.055 0.000 0.355 417 F C 0.049 175.888 175.800 0.065 0.000 1.123 417 F CA -0.713 57.333 58.000 0.077 0.000 1.021 417 F CB 0.748 39.815 39.000 0.110 0.000 1.160 417 F HN 0.260 nan 8.300 nan 0.000 0.451 418 N N 2.882 121.689 118.700 0.177 0.000 2.405 418 N HA 0.510 5.283 4.740 0.054 0.000 0.299 418 N C -1.757 173.887 175.510 0.223 0.000 1.075 418 N CA -0.639 52.501 53.050 0.150 0.000 0.884 418 N CB 1.753 40.265 38.487 0.041 0.000 1.194 418 N HN 0.558 nan 8.380 nan 0.000 0.491 419 Y N 0.694 121.078 120.300 0.139 0.000 2.544 419 Y HA 0.695 5.277 4.550 0.054 0.000 0.342 419 Y C -1.494 174.406 175.900 0.000 0.000 1.062 419 Y CA -0.672 57.470 58.100 0.070 0.000 1.023 419 Y CB 1.418 39.952 38.460 0.122 0.000 1.308 419 Y HN 0.630 nan 8.280 nan 0.000 0.457 420 A N 3.872 126.360 122.820 -0.553 0.000 2.593 420 A HA 0.830 5.182 4.320 0.054 0.000 0.290 420 A C -2.058 175.154 177.584 -0.621 0.000 1.126 420 A CA -0.652 51.204 52.037 -0.303 0.000 0.695 420 A CB 0.956 19.902 19.000 -0.090 0.000 1.290 420 A HN 0.629 nan 8.150 nan 0.000 0.414 421 F N 0.000 120.007 119.950 0.095 0.000 2.286 421 F HA 0.000 4.560 4.527 0.054 0.000 0.279 421 F CA 0.000 58.065 58.000 0.108 0.000 1.383 421 F CB 0.000 39.102 39.000 0.170 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574