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 1alj_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQENT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.441 176.300 0.234 0.000 1.140 4 M CA 0.000 55.335 55.300 0.058 0.000 0.988 4 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 5 P HA 0.525 nan 4.420 nan 0.000 0.281 5 P C -0.907 176.502 177.300 0.181 0.000 1.249 5 P CA -0.543 62.650 63.100 0.156 0.000 0.810 5 P CB 1.252 32.999 31.700 0.079 0.000 1.008 6 V N -0.015 119.917 119.914 0.030 0.000 2.732 6 V HA 0.377 4.495 4.120 -0.003 0.000 0.310 6 V C -0.023 176.086 176.094 0.026 0.000 1.053 6 V CA -1.226 61.038 62.300 -0.061 0.000 0.957 6 V CB 1.324 33.011 31.823 -0.226 0.000 1.018 6 V HN 0.203 nan 8.190 nan 0.000 0.452 7 L N 3.358 124.626 121.223 0.076 0.000 2.530 7 L HA 0.277 4.615 4.340 -0.003 0.000 0.273 7 L C 1.472 178.423 176.870 0.136 0.000 1.141 7 L CA 0.718 55.615 54.840 0.096 0.000 0.905 7 L CB -0.549 41.609 42.059 0.165 0.000 1.202 7 L HN 0.901 nan 8.230 nan 0.000 0.473 8 E N 2.287 122.505 120.200 0.031 0.000 2.106 8 E HA -0.069 4.279 4.350 -0.003 0.000 0.192 8 E C 0.589 177.183 176.600 -0.010 0.000 0.984 8 E CA 0.811 57.238 56.400 0.045 0.000 0.806 8 E CB 0.260 29.959 29.700 -0.003 0.000 0.750 8 E HN 0.511 nan 8.360 nan 0.000 0.458 9 N N -0.568 117.945 118.700 -0.312 0.000 2.578 9 N HA 0.092 4.830 4.740 -0.003 0.000 0.282 9 N C -1.100 173.874 175.510 -0.894 0.000 1.119 9 N CA -0.186 52.420 53.050 -0.741 0.000 0.948 9 N CB 1.081 39.376 38.487 -0.319 0.000 1.546 9 N HN -0.112 nan 8.380 nan 0.000 0.525 10 R N 1.217 120.738 120.500 -1.632 0.000 2.652 10 R HA 0.326 4.664 4.340 -0.003 0.000 0.372 10 R C 0.030 176.067 176.300 -0.438 0.000 1.104 10 R CA -0.262 55.383 56.100 -0.757 0.000 1.072 10 R CB 0.602 30.648 30.300 -0.424 0.000 1.367 10 R HN 0.534 nan 8.270 nan 0.000 0.577 11 A N 0.703 123.277 122.820 -0.410 0.000 2.313 11 A HA 0.614 4.933 4.320 -0.003 0.000 0.261 11 A C 0.208 177.733 177.584 -0.097 0.000 1.090 11 A CA -0.285 51.679 52.037 -0.122 0.000 0.807 11 A CB 0.387 19.357 19.000 -0.051 0.000 1.055 11 A HN 0.330 nan 8.150 nan 0.000 0.492 12 A N 0.616 123.407 122.820 -0.049 0.000 2.545 12 A HA 0.233 4.551 4.320 -0.003 0.000 0.253 12 A C 1.084 178.638 177.584 -0.050 0.000 1.074 12 A CA -0.114 51.897 52.037 -0.043 0.000 0.760 12 A CB -0.016 18.968 19.000 -0.028 0.000 1.005 12 A HN 0.788 nan 8.150 nan 0.000 0.506 13 Q N 1.846 121.614 119.800 -0.053 0.000 2.181 13 Q HA -0.084 4.254 4.340 -0.003 0.000 0.205 13 Q C 1.202 177.178 176.000 -0.039 0.000 0.980 13 Q CA 1.886 57.658 55.803 -0.052 0.000 0.862 13 Q CB -0.174 28.534 28.738 -0.050 0.000 0.905 13 Q HN 0.968 nan 8.270 nan 0.000 0.429 14 G N -0.577 108.204 108.800 -0.032 0.000 3.111 14 G HA2 0.083 4.042 3.960 -0.003 0.000 0.158 14 G HA3 0.083 4.042 3.960 -0.003 0.000 0.158 14 G C -1.461 173.426 174.900 -0.023 0.000 1.161 14 G CA -0.301 44.783 45.100 -0.026 0.000 1.025 14 G HN 0.098 nan 8.290 nan 0.000 0.619 15 D N 0.831 121.219 120.400 -0.020 0.000 2.344 15 D HA 0.234 4.872 4.640 -0.003 0.000 0.253 15 D C 1.642 177.931 176.300 -0.017 0.000 1.255 15 D CA -0.287 53.702 54.000 -0.018 0.000 0.894 15 D CB 0.382 41.172 40.800 -0.016 0.000 1.067 15 D HN 0.243 nan 8.370 nan 0.000 0.492 16 I N 2.447 123.006 120.570 -0.018 0.000 2.300 16 I HA -0.339 3.829 4.170 -0.003 0.000 0.252 16 I C 2.229 178.338 176.117 -0.014 0.000 1.119 16 I CA 1.709 63.000 61.300 -0.016 0.000 1.384 16 I CB -0.216 37.774 38.000 -0.017 0.000 1.062 16 I HN 0.549 nan 8.210 nan 0.000 0.426 17 T N -1.692 112.854 114.554 -0.014 0.000 3.085 17 T HA 0.255 4.603 4.350 -0.003 0.000 0.263 17 T C 0.709 175.403 174.700 -0.011 0.000 1.127 17 T CA 0.292 62.385 62.100 -0.012 0.000 1.103 17 T CB -0.140 68.721 68.868 -0.012 0.000 0.921 17 T HN 0.236 nan 8.240 nan 0.000 0.510 18 A N 2.014 124.827 122.820 -0.012 0.000 2.282 18 A HA 0.720 5.038 4.320 -0.003 0.000 0.319 18 A C -2.683 174.894 177.584 -0.011 0.000 1.121 18 A CA -2.236 49.795 52.037 -0.011 0.000 0.836 18 A CB 0.330 19.323 19.000 -0.012 0.000 1.146 18 A HN 0.211 nan 8.150 nan 0.000 0.494 19 P HA 0.246 nan 4.420 nan 0.000 0.264 19 P C 1.002 178.295 177.300 -0.012 0.000 1.193 19 P CA 1.921 65.015 63.100 -0.010 0.000 0.763 19 P CB 0.564 32.259 31.700 -0.009 0.000 0.810 20 G N 2.973 111.766 108.800 -0.012 0.000 2.196 20 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.268 20 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.268 20 G C 1.281 176.170 174.900 -0.018 0.000 0.975 20 G CA 0.487 45.579 45.100 -0.015 0.000 0.648 20 G HN 0.739 nan 8.290 nan 0.000 0.538 21 G N 0.123 108.913 108.800 -0.017 0.000 2.484 21 G HA2 0.309 4.267 3.960 -0.003 0.000 0.218 21 G HA3 0.309 4.267 3.960 -0.003 0.000 0.218 21 G C 1.618 176.505 174.900 -0.021 0.000 1.130 21 G CA 1.797 46.886 45.100 -0.019 0.000 0.784 21 G HN 1.552 nan 8.290 nan 0.000 0.543 22 A N 0.006 122.814 122.820 -0.019 0.000 2.275 22 A HA 0.389 4.707 4.320 -0.003 0.000 0.212 22 A C 1.286 178.858 177.584 -0.021 0.000 1.201 22 A CA -0.431 51.594 52.037 -0.018 0.000 0.843 22 A CB -0.008 18.984 19.000 -0.013 0.000 0.873 22 A HN 0.308 nan 8.150 nan 0.000 0.492 23 R N -0.102 120.383 120.500 -0.024 0.000 2.623 23 R HA 0.207 4.545 4.340 -0.003 0.000 0.271 23 R C 0.664 176.940 176.300 -0.040 0.000 1.043 23 R CA 0.195 56.279 56.100 -0.027 0.000 1.083 23 R CB 0.370 30.653 30.300 -0.027 0.000 0.974 23 R HN 0.356 nan 8.270 nan 0.000 0.436 24 R N 1.708 122.183 120.500 -0.043 0.000 2.282 24 R HA 0.202 4.540 4.340 -0.003 0.000 0.195 24 R C 0.144 176.396 176.300 -0.080 0.000 0.909 24 R CA 0.133 56.191 56.100 -0.070 0.000 1.039 24 R CB 0.377 30.644 30.300 -0.055 0.000 1.015 24 R HN 0.375 nan 8.270 nan 0.000 0.513 25 L N 0.345 121.536 121.223 -0.053 0.000 2.360 25 L HA 0.277 4.615 4.340 -0.003 0.000 0.271 25 L C 1.169 178.011 176.870 -0.047 0.000 1.057 25 L CA -0.240 54.570 54.840 -0.049 0.000 0.803 25 L CB 1.849 43.890 42.059 -0.030 0.000 1.207 25 L HN 0.086 nan 8.230 nan 0.000 0.445 26 T N -2.873 111.653 114.554 -0.046 0.000 3.003 26 T HA 0.448 4.796 4.350 -0.003 0.000 0.261 26 T C 0.405 175.088 174.700 -0.029 0.000 1.003 26 T CA 0.180 62.257 62.100 -0.040 0.000 0.917 26 T CB 0.721 69.562 68.868 -0.045 0.000 1.084 26 T HN 0.768 nan 8.240 nan 0.000 0.522 27 G N 0.211 108.996 108.800 -0.026 0.000 2.489 27 G HA2 0.392 4.350 3.960 -0.003 0.000 0.305 27 G HA3 0.392 4.350 3.960 -0.003 0.000 0.305 27 G C -2.185 172.706 174.900 -0.015 0.000 1.311 27 G CA -0.678 44.410 45.100 -0.019 0.000 0.813 27 G HN 0.131 nan 8.290 nan 0.000 0.480 28 D N 0.076 120.470 120.400 -0.011 0.000 2.390 28 D HA 0.120 4.758 4.640 -0.003 0.000 0.249 28 D C 0.490 176.786 176.300 -0.006 0.000 1.144 28 D CA -0.114 53.881 54.000 -0.007 0.000 0.880 28 D CB 1.202 41.999 40.800 -0.005 0.000 1.182 28 D HN 0.251 nan 8.370 nan 0.000 0.451 29 Q N 2.318 122.116 119.800 -0.003 0.000 2.392 29 Q HA -0.009 4.330 4.340 -0.003 0.000 0.203 29 Q C 1.744 177.746 176.000 0.003 0.000 0.917 29 Q CA 0.248 56.051 55.803 0.000 0.000 0.939 29 Q CB 0.097 28.836 28.738 0.003 0.000 1.063 29 Q HN 0.567 nan 8.270 nan 0.000 0.516 30 T N 1.758 116.313 114.554 0.002 0.000 2.624 30 T HA -0.251 4.097 4.350 -0.003 0.000 0.268 30 T C 1.912 176.612 174.700 0.001 0.000 1.041 30 T CA 2.075 64.176 62.100 0.002 0.000 1.159 30 T CB -0.252 68.616 68.868 0.000 0.000 0.863 30 T HN 0.460 nan 8.240 nan 0.000 0.434 31 A N 1.435 124.255 122.820 -0.000 0.000 1.877 31 A HA 0.153 4.471 4.320 -0.003 0.000 0.216 31 A C 2.689 180.274 177.584 0.002 0.000 1.186 31 A CA 1.991 54.027 52.037 -0.001 0.000 0.620 31 A CB -1.199 17.800 19.000 -0.002 0.000 0.822 31 A HN 0.550 nan 8.150 nan 0.000 0.443 32 A N -0.934 121.889 122.820 0.005 0.000 1.933 32 A HA -0.014 4.304 4.320 -0.003 0.000 0.218 32 A C 2.088 179.681 177.584 0.015 0.000 1.175 32 A CA 1.673 53.717 52.037 0.012 0.000 0.628 32 A CB -0.522 18.487 19.000 0.015 0.000 0.814 32 A HN 0.445 nan 8.150 nan 0.000 0.444 33 L N -0.268 120.962 121.223 0.012 0.000 2.056 33 L HA -0.104 4.234 4.340 -0.003 0.000 0.207 33 L C 2.604 179.475 176.870 0.001 0.000 1.078 33 L CA 1.631 56.478 54.840 0.011 0.000 0.749 33 L CB -0.464 41.601 42.059 0.010 0.000 0.901 33 L HN 0.324 nan 8.230 nan 0.000 0.433 34 R N -0.529 119.970 120.500 -0.003 0.000 2.105 34 R HA -0.156 4.182 4.340 -0.003 0.000 0.239 34 R C 1.342 177.633 176.300 -0.016 0.000 1.135 34 R CA 1.475 57.569 56.100 -0.010 0.000 0.967 34 R CB -0.477 29.818 30.300 -0.009 0.000 0.861 34 R HN 0.382 nan 8.270 nan 0.000 0.442 35 D N -0.416 119.978 120.400 -0.010 0.000 2.363 35 D HA -0.009 4.629 4.640 -0.003 0.000 0.226 35 D C 1.005 177.292 176.300 -0.021 0.000 1.020 35 D CA 0.741 54.733 54.000 -0.013 0.000 0.892 35 D CB 0.262 41.063 40.800 0.000 0.000 0.900 35 D HN 0.017 nan 8.370 nan 0.000 0.531 36 S N -0.511 115.177 115.700 -0.019 0.000 2.517 36 S HA 0.190 4.658 4.470 -0.003 0.000 0.214 36 S C 0.826 175.381 174.600 -0.076 0.000 0.991 36 S CA -0.247 57.932 58.200 -0.036 0.000 0.906 36 S CB 0.717 63.922 63.200 0.009 0.000 0.789 36 S HN 0.182 nan 8.310 nan 0.000 0.513 37 L N 2.126 123.311 121.223 -0.064 0.000 2.260 37 L HA 0.524 4.862 4.340 -0.003 0.000 0.289 37 L C 0.009 176.815 176.870 -0.106 0.000 1.057 37 L CA -0.227 54.566 54.840 -0.078 0.000 0.811 37 L CB 1.234 43.263 42.059 -0.051 0.000 1.184 37 L HN 0.026 nan 8.230 nan 0.000 0.429 38 S N 1.660 117.267 115.700 -0.154 0.000 2.603 38 S HA 0.216 4.684 4.470 -0.003 0.000 0.274 38 S C -0.131 174.275 174.600 -0.324 0.000 1.168 38 S CA -0.803 57.282 58.200 -0.192 0.000 0.963 38 S CB 1.253 64.340 63.200 -0.189 0.000 1.078 38 S HN 0.764 nan 8.310 nan 0.000 0.477 39 D N 3.389 123.605 120.400 -0.307 0.000 2.363 39 D HA 0.070 4.708 4.640 -0.003 0.000 0.214 39 D C 0.495 176.566 176.300 -0.381 0.000 1.093 39 D CA -0.390 53.322 54.000 -0.480 0.000 0.837 39 D CB 0.111 40.805 40.800 -0.176 0.000 0.948 39 D HN 0.671 nan 8.370 nan 0.000 0.507 40 K N 1.028 121.278 120.400 -0.250 0.000 2.286 40 K HA 0.241 4.559 4.320 -0.003 0.000 0.256 40 K C -2.631 173.958 176.600 -0.018 0.000 0.999 40 K CA -1.142 55.087 56.287 -0.097 0.000 0.908 40 K CB -0.022 32.430 32.500 -0.081 0.000 0.981 40 K HN -0.243 nan 8.250 nan 0.000 0.500 41 P HA 0.032 nan 4.420 nan 0.000 0.271 41 P C -1.298 176.048 177.300 0.078 0.000 1.218 41 P CA -0.207 62.970 63.100 0.127 0.000 0.780 41 P CB 1.048 32.786 31.700 0.064 0.000 0.901 42 A N 2.832 125.712 122.820 0.100 0.000 2.260 42 A HA 0.221 4.539 4.320 -0.003 0.000 0.308 42 A C 1.307 178.890 177.584 -0.002 0.000 1.254 42 A CA -0.383 51.678 52.037 0.040 0.000 0.874 42 A CB 0.053 19.085 19.000 0.055 0.000 1.153 42 A HN 0.600 nan 8.150 nan 0.000 0.527 43 K N 2.382 122.770 120.400 -0.020 0.000 2.076 43 K HA -0.025 4.293 4.320 -0.003 0.000 0.204 43 K C 0.081 176.631 176.600 -0.083 0.000 1.051 43 K CA 1.047 57.320 56.287 -0.023 0.000 0.949 43 K CB -0.021 32.480 32.500 0.002 0.000 0.726 43 K HN 0.819 nan 8.250 nan 0.000 0.443 44 N N 0.097 118.698 118.700 -0.166 0.000 2.312 44 N HA 0.354 5.092 4.740 -0.003 0.000 0.296 44 N C -1.097 174.243 175.510 -0.284 0.000 1.193 44 N CA -0.553 52.241 53.050 -0.426 0.000 0.773 44 N CB 2.150 40.107 38.487 -0.883 0.000 1.435 44 N HN -0.019 nan 8.380 nan 0.000 0.484 45 I N 1.504 121.887 120.570 -0.312 0.000 2.534 45 I HA 0.429 4.598 4.170 -0.003 0.000 0.288 45 I C -0.800 175.171 176.117 -0.243 0.000 1.077 45 I CA -0.536 60.682 61.300 -0.138 0.000 1.051 45 I CB 2.096 40.146 38.000 0.084 0.000 1.234 45 I HN 0.286 nan 8.210 nan 0.000 0.425 46 I N 6.954 127.427 120.570 -0.162 0.000 2.410 46 I HA 0.307 4.475 4.170 -0.003 0.000 0.286 46 I C -1.053 174.968 176.117 -0.161 0.000 1.009 46 I CA -0.687 60.516 61.300 -0.162 0.000 1.111 46 I CB 2.038 40.020 38.000 -0.031 0.000 1.262 46 I HN 0.287 nan 8.210 nan 0.000 0.443 47 L N 8.268 129.342 121.223 -0.248 0.000 2.276 47 L HA 0.490 4.828 4.340 -0.003 0.000 0.286 47 L C -1.103 175.649 176.870 -0.196 0.000 1.024 47 L CA -0.311 54.406 54.840 -0.204 0.000 0.826 47 L CB 0.892 42.836 42.059 -0.192 0.000 1.211 47 L HN 0.362 nan 8.230 nan 0.000 0.422 48 L N 6.692 127.808 121.223 -0.177 0.000 2.265 48 L HA 0.436 4.774 4.340 -0.003 0.000 0.289 48 L C -0.306 176.442 176.870 -0.202 0.000 1.033 48 L CA -0.303 54.437 54.840 -0.166 0.000 0.814 48 L CB 1.322 43.294 42.059 -0.144 0.000 1.203 48 L HN 0.487 nan 8.230 nan 0.000 0.423 49 I N 2.976 123.433 120.570 -0.188 0.000 2.330 49 I HA 0.320 4.488 4.170 -0.003 0.000 0.289 49 I C 0.850 176.886 176.117 -0.136 0.000 1.001 49 I CA -0.255 60.921 61.300 -0.207 0.000 1.193 49 I CB 1.571 39.447 38.000 -0.207 0.000 1.345 49 I HN 0.559 nan 8.210 nan 0.000 0.461 50 G N 4.461 113.174 108.800 -0.145 0.000 2.327 50 G HA2 0.193 4.151 3.960 -0.003 0.000 0.302 50 G HA3 0.193 4.151 3.960 -0.003 0.000 0.302 50 G C -0.283 174.561 174.900 -0.094 0.000 1.113 50 G CA -0.357 44.672 45.100 -0.120 0.000 0.921 50 G HN 0.601 nan 8.290 nan 0.000 0.425 51 D N 1.765 122.131 120.400 -0.056 0.000 2.363 51 D HA 0.383 5.021 4.640 -0.003 0.000 0.263 51 D C 1.473 177.758 176.300 -0.025 0.000 1.258 51 D CA 1.662 55.640 54.000 -0.037 0.000 0.907 51 D CB 0.286 41.105 40.800 0.032 0.000 1.107 51 D HN 0.714 nan 8.370 nan 0.000 0.495 52 G N 4.057 112.779 108.800 -0.130 0.000 2.155 52 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.257 52 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.257 52 G C 0.630 175.551 174.900 0.034 0.000 0.983 52 G CA 0.247 45.348 45.100 0.002 0.000 0.676 52 G HN 0.576 nan 8.290 nan 0.000 0.528 53 M N 2.069 121.646 119.600 -0.039 0.000 3.596 53 M HA 0.419 4.897 4.480 -0.003 0.000 0.212 53 M C 1.176 177.465 176.300 -0.018 0.000 1.519 53 M CA 0.551 55.831 55.300 -0.034 0.000 1.670 53 M CB -0.811 31.741 32.600 -0.079 0.000 1.113 53 M HN 0.291 nan 8.290 nan 0.000 0.565 54 G N 0.982 109.798 108.800 0.026 0.000 2.588 54 G HA2 0.069 4.027 3.960 -0.003 0.000 0.278 54 G HA3 0.069 4.027 3.960 -0.003 0.000 0.278 54 G C 0.342 175.268 174.900 0.044 0.000 1.307 54 G CA -0.415 44.715 45.100 0.049 0.000 1.016 54 G HN 0.615 nan 8.290 nan 0.000 0.503 55 D N -0.677 119.756 120.400 0.056 0.000 2.123 55 D HA -0.179 4.459 4.640 -0.003 0.000 0.196 55 D C 2.499 178.832 176.300 0.055 0.000 0.992 55 D CA 1.750 55.781 54.000 0.052 0.000 0.833 55 D CB 0.004 40.837 40.800 0.055 0.000 0.954 55 D HN 0.298 nan 8.370 nan 0.000 0.455 56 S N 0.403 116.136 115.700 0.054 0.000 2.368 56 S HA -0.182 4.287 4.470 -0.003 0.000 0.225 56 S C 1.781 176.408 174.600 0.046 0.000 1.030 56 S CA 1.261 59.488 58.200 0.045 0.000 0.999 56 S CB 0.060 63.281 63.200 0.035 0.000 0.844 56 S HN 0.061 nan 8.310 nan 0.000 0.459 57 E N 1.185 121.413 120.200 0.048 0.000 2.072 57 E HA 0.013 4.361 4.350 -0.003 0.000 0.191 57 E C 1.926 178.566 176.600 0.065 0.000 0.985 57 E CA 1.142 57.569 56.400 0.045 0.000 0.801 57 E CB -0.344 29.376 29.700 0.032 0.000 0.750 57 E HN 0.585 nan 8.360 nan 0.000 0.452 58 I N 0.629 121.238 120.570 0.065 0.000 2.226 58 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 58 I C 1.958 178.184 176.117 0.182 0.000 1.100 58 I CA 1.453 62.820 61.300 0.111 0.000 1.374 58 I CB -0.479 37.567 38.000 0.076 0.000 1.057 58 I HN 0.140 nan 8.210 nan 0.000 0.413 59 T N 0.756 115.380 114.554 0.117 0.000 2.746 59 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 59 T C 2.064 176.825 174.700 0.103 0.000 1.039 59 T CA 1.355 63.514 62.100 0.098 0.000 1.142 59 T CB -0.338 68.569 68.868 0.064 0.000 0.866 59 T HN 0.469 nan 8.240 nan 0.000 0.444 60 A N 1.476 124.357 122.820 0.101 0.000 1.898 60 A HA 0.245 4.563 4.320 -0.003 0.000 0.216 60 A C 2.637 180.330 177.584 0.181 0.000 1.181 60 A CA 1.648 53.752 52.037 0.113 0.000 0.620 60 A CB -1.034 18.013 19.000 0.079 0.000 0.819 60 A HN 0.508 nan 8.150 nan 0.000 0.442 61 A N -0.598 122.354 122.820 0.221 0.000 1.969 61 A HA -0.089 4.230 4.320 -0.003 0.000 0.218 61 A C 2.227 180.033 177.584 0.371 0.000 1.169 61 A CA 1.489 53.729 52.037 0.338 0.000 0.635 61 A CB -0.428 18.759 19.000 0.312 0.000 0.810 61 A HN 0.540 nan 8.150 nan 0.000 0.445 62 R N -0.194 120.424 120.500 0.196 0.000 2.061 62 R HA -0.141 4.197 4.340 -0.003 0.000 0.230 62 R C 1.871 178.102 176.300 -0.115 0.000 1.140 62 R CA 1.598 57.528 56.100 -0.283 0.000 0.940 62 R CB -0.352 29.826 30.300 -0.204 0.000 0.839 62 R HN 0.490 nan 8.270 nan 0.000 0.429 63 N N 0.136 118.841 118.700 0.009 0.000 2.037 63 N HA -0.255 4.483 4.740 -0.003 0.000 0.196 63 N C 1.521 177.064 175.510 0.054 0.000 1.034 63 N CA 1.689 54.754 53.050 0.026 0.000 0.861 63 N CB -0.748 37.777 38.487 0.063 0.000 1.039 63 N HN 0.319 nan 8.380 nan 0.000 0.427 64 Y N 0.837 121.162 120.300 0.042 0.000 2.109 64 Y HA -0.051 4.497 4.550 -0.003 0.000 0.285 64 Y C 2.294 178.245 175.900 0.085 0.000 1.131 64 Y CA 2.095 60.242 58.100 0.078 0.000 1.121 64 Y CB -0.524 38.027 38.460 0.151 0.000 0.987 64 Y HN 0.083 nan 8.280 nan 0.000 0.495 65 A N -0.563 122.443 122.820 0.310 0.000 1.970 65 A HA -0.022 4.296 4.320 -0.003 0.000 0.216 65 A C 1.780 179.358 177.584 -0.010 0.000 1.170 65 A CA 1.595 53.764 52.037 0.220 0.000 0.645 65 A CB -0.216 19.051 19.000 0.445 0.000 0.816 65 A HN 0.525 nan 8.150 nan 0.000 0.447 66 E N -1.341 118.772 120.200 -0.145 0.000 2.490 66 E HA 0.331 4.679 4.350 -0.003 0.000 0.209 66 E C 0.774 177.299 176.600 -0.125 0.000 0.971 66 E CA 0.702 56.997 56.400 -0.175 0.000 0.988 66 E CB 0.459 29.951 29.700 -0.347 0.000 1.029 66 E HN 0.713 nan 8.360 nan 0.000 0.496 67 G N 1.031 109.763 108.800 -0.113 0.000 2.692 67 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.686 67 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.686 67 G C 0.781 175.642 174.900 -0.066 0.000 1.243 67 G CA -0.129 44.923 45.100 -0.080 0.000 0.782 67 G HN 0.196 nan 8.290 nan 0.000 0.625 68 A N 0.252 123.048 122.820 -0.041 0.000 1.948 68 A HA 0.247 4.566 4.320 -0.003 0.000 0.220 68 A C 2.575 180.146 177.584 -0.022 0.000 1.177 68 A CA 2.655 54.677 52.037 -0.025 0.000 0.636 68 A CB -0.521 18.471 19.000 -0.013 0.000 0.815 68 A HN 2.406 nan 8.150 nan 0.000 0.449 69 G N -0.841 107.945 108.800 -0.024 0.000 3.314 69 G HA2 0.427 4.386 3.960 -0.003 0.000 0.238 69 G HA3 0.427 4.386 3.960 -0.003 0.000 0.238 69 G C 0.678 175.572 174.900 -0.009 0.000 1.184 69 G CA 0.522 45.613 45.100 -0.015 0.000 0.806 69 G HN 0.718 nan 8.290 nan 0.000 0.536 70 G N -0.337 108.447 108.800 -0.027 0.000 2.553 70 G HA2 0.457 4.416 3.960 -0.003 0.000 0.278 70 G HA3 0.457 4.416 3.960 -0.003 0.000 0.278 70 G C -1.060 173.880 174.900 0.065 0.000 1.349 70 G CA -0.634 44.451 45.100 -0.024 0.000 1.037 70 G HN 0.360 nan 8.290 nan 0.000 0.508 71 F N -1.011 118.837 119.950 -0.169 0.000 2.651 71 F HA 0.504 5.029 4.527 -0.003 0.000 0.329 71 F C -1.709 174.046 175.800 -0.075 0.000 1.186 71 F CA -1.650 56.288 58.000 -0.102 0.000 1.046 71 F CB 1.047 40.024 39.000 -0.038 0.000 1.296 71 F HN 0.276 nan 8.300 nan 0.000 0.497 72 F N 6.015 125.674 119.950 -0.485 0.000 2.471 72 F HA 0.306 4.831 4.527 -0.003 0.000 0.365 72 F C 1.437 176.674 175.800 -0.938 0.000 1.095 72 F CA -0.180 57.524 58.000 -0.493 0.000 1.174 72 F CB 1.186 40.000 39.000 -0.310 0.000 1.105 72 F HN 0.525 nan 8.300 nan 0.000 0.535 73 K N 2.267 122.428 120.400 -0.399 0.000 2.211 73 K HA -0.081 4.237 4.320 -0.003 0.000 0.204 73 K C 1.894 178.338 176.600 -0.260 0.000 1.047 73 K CA 1.292 57.376 56.287 -0.338 0.000 0.935 73 K CB -0.408 32.061 32.500 -0.052 0.000 0.728 73 K HN 0.810 nan 8.250 nan 0.000 0.452 74 G N -0.221 108.452 108.800 -0.212 0.000 2.680 74 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.224 74 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.224 74 G C 1.416 176.196 174.900 -0.201 0.000 1.454 74 G CA 0.183 45.174 45.100 -0.182 0.000 0.900 74 G HN 0.142 nan 8.290 nan 0.000 0.570 75 I N 1.541 121.972 120.570 -0.231 0.000 2.182 75 I HA -0.243 3.926 4.170 -0.003 0.000 0.248 75 I C 1.848 177.893 176.117 -0.119 0.000 1.073 75 I CA 1.650 62.829 61.300 -0.202 0.000 1.335 75 I CB -0.130 37.681 38.000 -0.314 0.000 1.031 75 I HN 0.139 nan 8.210 nan 0.000 0.420 76 D N 0.416 120.727 120.400 -0.149 0.000 2.348 76 D HA 0.079 4.718 4.640 -0.003 0.000 0.211 76 D C 2.036 178.359 176.300 0.038 0.000 0.998 76 D CA 0.863 54.820 54.000 -0.072 0.000 0.873 76 D CB 0.167 40.913 40.800 -0.088 0.000 0.925 76 D HN 0.331 nan 8.370 nan 0.000 0.524 77 A N 0.426 123.199 122.820 -0.078 0.000 2.209 77 A HA 0.042 4.360 4.320 -0.003 0.000 0.212 77 A C 1.084 178.710 177.584 0.069 0.000 1.158 77 A CA 0.068 52.178 52.037 0.121 0.000 0.742 77 A CB -0.400 18.631 19.000 0.052 0.000 0.790 77 A HN 0.153 nan 8.150 nan 0.000 0.472 78 L N 0.899 122.140 121.223 0.030 0.000 2.410 78 L HA 0.155 4.494 4.340 -0.003 0.000 0.273 78 L C -1.025 175.895 176.870 0.084 0.000 1.144 78 L CA -1.376 53.493 54.840 0.048 0.000 0.863 78 L CB 0.749 42.822 42.059 0.025 0.000 1.140 78 L HN 0.151 nan 8.230 nan 0.000 0.463 79 P HA -0.046 nan 4.420 nan 0.000 0.221 79 P C 0.213 177.555 177.300 0.070 0.000 1.155 79 P CA 0.867 64.027 63.100 0.099 0.000 0.812 79 P CB 0.466 32.239 31.700 0.121 0.000 0.801 80 L N 1.151 122.414 121.223 0.066 0.000 2.257 80 L HA 0.368 4.706 4.340 -0.003 0.000 0.290 80 L C 0.528 177.413 176.870 0.024 0.000 1.044 80 L CA -0.314 54.549 54.840 0.039 0.000 0.810 80 L CB 1.243 43.319 42.059 0.030 0.000 1.193 80 L HN -0.011 nan 8.230 nan 0.000 0.425 81 T N -0.255 114.310 114.554 0.019 0.000 2.906 81 T HA 0.931 5.279 4.350 -0.003 0.000 0.295 81 T C -0.180 174.524 174.700 0.006 0.000 1.075 81 T CA -0.559 61.543 62.100 0.004 0.000 1.005 81 T CB 2.510 71.386 68.868 0.014 0.000 1.136 81 T HN 0.704 nan 8.240 nan 0.000 0.498 82 G N 0.305 109.100 108.800 -0.009 0.000 2.634 82 G HA2 0.586 4.544 3.960 -0.003 0.000 0.309 82 G HA3 0.586 4.544 3.960 -0.003 0.000 0.309 82 G C -2.214 172.690 174.900 0.006 0.000 1.299 82 G CA -0.939 44.167 45.100 0.011 0.000 0.798 82 G HN 0.762 nan 8.290 nan 0.000 0.490 83 Q N -0.291 119.539 119.800 0.050 0.000 2.337 83 Q HA 0.596 4.934 4.340 -0.003 0.000 0.270 83 Q C -1.368 174.755 176.000 0.206 0.000 1.043 83 Q CA -0.817 55.043 55.803 0.095 0.000 0.794 83 Q CB 2.503 31.301 28.738 0.100 0.000 1.281 83 Q HN 0.711 nan 8.270 nan 0.000 0.446 84 Y N -1.192 119.161 120.300 0.087 0.000 2.485 84 Y HA 0.791 5.340 4.550 -0.003 0.000 0.345 84 Y C -0.462 175.499 175.900 0.102 0.000 0.998 84 Y CA -2.008 56.149 58.100 0.095 0.000 1.059 84 Y CB 0.405 38.924 38.460 0.099 0.000 1.234 84 Y HN 0.572 nan 8.280 nan 0.000 0.461 85 T N 0.508 115.117 114.554 0.092 0.000 2.897 85 T HA 0.408 4.757 4.350 -0.003 0.000 0.294 85 T C -0.466 174.049 174.700 -0.308 0.000 1.004 85 T CA -0.165 61.872 62.100 -0.106 0.000 1.106 85 T CB 0.264 69.171 68.868 0.065 0.000 0.949 85 T HN 0.936 nan 8.240 nan 0.000 0.520 86 H N -0.550 118.456 119.070 -0.106 0.000 2.767 86 H HA 0.331 4.886 4.556 -0.003 0.000 0.235 86 H C -0.469 174.809 175.328 -0.083 0.000 1.256 86 H CA -1.266 54.664 56.048 -0.196 0.000 0.957 86 H CB -1.305 28.390 29.762 -0.113 0.000 2.117 86 H HN 0.725 nan 8.280 nan 0.000 0.602 87 Y N 0.369 120.632 120.300 -0.060 0.000 2.457 87 Y HA 0.630 5.178 4.550 -0.003 0.000 0.341 87 Y C 0.321 176.209 175.900 -0.020 0.000 1.240 87 Y CA -0.851 57.242 58.100 -0.012 0.000 1.437 87 Y CB 0.478 38.924 38.460 -0.024 0.000 1.328 87 Y HN 0.344 nan 8.280 nan 0.000 0.588 88 A N 3.690 126.603 122.820 0.156 0.000 2.580 88 A HA 0.863 5.181 4.320 -0.003 0.000 0.275 88 A C -1.033 176.606 177.584 0.092 0.000 1.321 88 A CA -1.086 50.982 52.037 0.053 0.000 0.924 88 A CB 0.645 19.655 19.000 0.017 0.000 1.512 88 A HN 0.824 nan 8.150 nan 0.000 0.492 89 L N 0.245 121.488 121.223 0.034 0.000 2.388 89 L HA 0.370 4.708 4.340 -0.003 0.000 0.264 89 L C -0.324 176.555 176.870 0.014 0.000 0.998 89 L CA -0.911 53.939 54.840 0.018 0.000 0.817 89 L CB 1.875 43.944 42.059 0.017 0.000 1.338 89 L HN 0.785 nan 8.230 nan 0.000 0.414 90 N N 2.127 120.813 118.700 -0.023 0.000 2.430 90 N HA 0.033 4.771 4.740 -0.003 0.000 0.265 90 N C 0.572 176.067 175.510 -0.025 0.000 1.100 90 N CA 0.144 53.182 53.050 -0.021 0.000 0.961 90 N CB 1.549 40.008 38.487 -0.046 0.000 1.075 90 N HN 0.652 nan 8.380 nan 0.000 0.478 91 K N 3.835 124.212 120.400 -0.038 0.000 2.074 91 K HA -0.216 4.102 4.320 -0.003 0.000 0.209 91 K C 1.691 178.214 176.600 -0.128 0.000 1.048 91 K CA 1.494 57.695 56.287 -0.144 0.000 0.926 91 K CB 0.105 32.367 32.500 -0.397 0.000 0.713 91 K HN 0.594 nan 8.250 nan 0.000 0.444 92 K N -0.276 120.067 120.400 -0.095 0.000 1.991 92 K HA -0.105 4.213 4.320 -0.003 0.000 0.207 92 K C 2.042 178.620 176.600 -0.037 0.000 1.045 92 K CA 1.933 58.182 56.287 -0.064 0.000 0.937 92 K CB -0.212 32.255 32.500 -0.055 0.000 0.720 92 K HN 0.311 nan 8.250 nan 0.000 0.438 93 T N -3.203 111.331 114.554 -0.033 0.000 3.014 93 T HA 0.136 4.484 4.350 -0.003 0.000 0.263 93 T C 1.489 176.178 174.700 -0.017 0.000 1.078 93 T CA 0.894 62.981 62.100 -0.022 0.000 1.135 93 T CB -0.115 68.737 68.868 -0.025 0.000 0.895 93 T HN 0.508 nan 8.240 nan 0.000 0.480 94 G N 1.400 110.184 108.800 -0.027 0.000 2.159 94 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.256 94 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.256 94 G C 0.035 174.920 174.900 -0.024 0.000 0.977 94 G CA 0.350 45.437 45.100 -0.022 0.000 0.652 94 G HN 0.690 nan 8.290 nan 0.000 0.531 95 K N 0.675 121.047 120.400 -0.045 0.000 2.107 95 K HA 0.482 4.800 4.320 -0.003 0.000 0.251 95 K C -2.333 174.187 176.600 -0.133 0.000 1.012 95 K CA -1.902 54.338 56.287 -0.079 0.000 0.920 95 K CB 0.650 33.103 32.500 -0.079 0.000 1.033 95 K HN 0.000 nan 8.250 nan 0.000 0.478 96 P HA -0.038 nan 4.420 nan 0.000 0.269 96 P C -1.126 175.858 177.300 -0.527 0.000 1.209 96 P CA 0.187 63.060 63.100 -0.378 0.000 0.776 96 P CB 0.454 31.743 31.700 -0.685 0.000 0.876 97 D N 1.766 121.962 120.400 -0.339 0.000 2.464 97 D HA 0.132 4.770 4.640 -0.003 0.000 0.243 97 D C 0.317 176.512 176.300 -0.176 0.000 1.104 97 D CA -0.522 53.323 54.000 -0.258 0.000 0.883 97 D CB 0.139 40.893 40.800 -0.076 0.000 1.050 97 D HN 0.224 nan 8.370 nan 0.000 0.524 98 Y N 1.340 121.666 120.300 0.042 0.000 2.425 98 Y HA -0.089 4.460 4.550 -0.003 0.000 0.285 98 Y C 0.999 176.950 175.900 0.086 0.000 1.170 98 Y CA 0.535 58.665 58.100 0.049 0.000 1.304 98 Y CB -0.106 38.357 38.460 0.005 0.000 0.972 98 Y HN 0.143 nan 8.280 nan 0.000 0.558 99 V N 0.025 120.048 119.914 0.180 0.000 2.409 99 V HA 0.262 4.380 4.120 -0.003 0.000 0.290 99 V C 0.118 176.258 176.094 0.076 0.000 1.017 99 V CA -0.984 61.400 62.300 0.140 0.000 0.841 99 V CB 1.602 33.480 31.823 0.091 0.000 1.003 99 V HN 0.056 nan 8.190 nan 0.000 0.426 100 T N 3.019 117.626 114.554 0.088 0.000 2.912 100 T HA 0.465 4.813 4.350 -0.003 0.000 0.280 100 T C -0.485 174.144 174.700 -0.118 0.000 0.989 100 T CA -0.501 61.614 62.100 0.025 0.000 0.995 100 T CB 1.287 70.216 68.868 0.102 0.000 1.077 100 T HN 0.908 nan 8.240 nan 0.000 0.531 101 D N 0.436 120.779 120.400 -0.096 0.000 2.494 101 D HA 0.356 4.994 4.640 -0.003 0.000 0.259 101 D C 1.030 177.332 176.300 0.004 0.000 1.109 101 D CA -0.616 53.299 54.000 -0.142 0.000 1.040 101 D CB 0.591 41.352 40.800 -0.065 0.000 1.175 101 D HN 0.410 nan 8.370 nan 0.000 0.584 102 S N -0.472 115.294 115.700 0.111 0.000 2.402 102 S HA -0.058 4.410 4.470 -0.003 0.000 0.229 102 S C 1.936 176.544 174.600 0.013 0.000 1.021 102 S CA 1.067 59.385 58.200 0.197 0.000 0.974 102 S CB -0.527 62.804 63.200 0.218 0.000 0.800 102 S HN 0.667 nan 8.310 nan 0.000 0.484 103 A N 1.987 124.782 122.820 -0.042 0.000 1.858 103 A HA 0.107 4.426 4.320 -0.003 0.000 0.216 103 A C 2.420 179.876 177.584 -0.212 0.000 1.190 103 A CA 1.741 53.697 52.037 -0.134 0.000 0.617 103 A CB -1.255 17.671 19.000 -0.123 0.000 0.827 103 A HN 0.535 nan 8.150 nan 0.000 0.443 104 A N 0.167 122.878 122.820 -0.181 0.000 1.898 104 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 104 A C 2.529 179.986 177.584 -0.213 0.000 1.181 104 A CA 2.368 54.276 52.037 -0.215 0.000 0.620 104 A CB -0.991 17.913 19.000 -0.160 0.000 0.819 104 A HN 0.983 nan 8.150 nan 0.000 0.442 105 S N 0.441 116.062 115.700 -0.132 0.000 2.356 105 S HA -0.017 4.452 4.470 -0.003 0.000 0.223 105 S C 2.163 176.511 174.600 -0.421 0.000 1.032 105 S CA 1.458 59.605 58.200 -0.088 0.000 1.005 105 S CB -0.878 62.397 63.200 0.125 0.000 0.867 105 S HN 0.932 nan 8.310 nan 0.000 0.449 106 A N 1.977 124.379 122.820 -0.696 0.000 1.865 106 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 106 A C 2.486 179.350 177.584 -1.201 0.000 1.191 106 A CA 2.379 53.511 52.037 -1.509 0.000 0.623 106 A CB -1.890 16.650 19.000 -0.766 0.000 0.826 106 A HN 0.581 nan 8.150 nan 0.000 0.444 107 T N 0.385 114.548 114.554 -0.652 0.000 2.665 107 T HA -0.110 4.239 4.350 -0.003 0.000 0.268 107 T C 2.198 176.630 174.700 -0.448 0.000 1.035 107 T CA 1.897 63.705 62.100 -0.487 0.000 1.151 107 T CB -0.574 68.070 68.868 -0.373 0.000 0.862 107 T HN 0.653 nan 8.240 nan 0.000 0.438 108 A N 1.237 123.834 122.820 -0.372 0.000 1.908 108 A HA -0.129 4.190 4.320 -0.003 0.000 0.218 108 A C 2.136 179.661 177.584 -0.098 0.000 1.181 108 A CA 1.995 53.891 52.037 -0.234 0.000 0.627 108 A CB -1.010 17.889 19.000 -0.169 0.000 0.818 108 A HN 0.889 nan 8.150 nan 0.000 0.445 109 W N 0.567 121.855 121.300 -0.020 0.000 2.737 109 W HA 0.115 4.774 4.660 -0.003 0.000 0.262 109 W C 1.767 178.376 176.519 0.150 0.000 1.282 109 W CA 0.980 58.379 57.345 0.091 0.000 1.386 109 W CB -0.881 28.659 29.460 0.133 0.000 1.099 109 W HN 0.298 nan 8.180 nan 0.000 0.621 110 S N -0.242 115.318 115.700 -0.232 0.000 2.496 110 S HA -0.003 4.465 4.470 -0.003 0.000 0.224 110 S C 1.482 176.053 174.600 -0.048 0.000 0.996 110 S CA 1.148 59.329 58.200 -0.032 0.000 0.927 110 S CB -0.843 62.199 63.200 -0.264 0.000 0.774 110 S HN 0.399 nan 8.310 nan 0.000 0.524 111 T N -4.457 109.831 114.554 -0.443 0.000 2.992 111 T HA 0.540 4.888 4.350 -0.003 0.000 0.255 111 T C 1.505 175.186 174.700 -1.698 0.000 0.938 111 T CA 0.701 62.217 62.100 -0.974 0.000 0.895 111 T CB 0.162 68.725 68.868 -0.509 0.000 1.221 111 T HN 1.176 nan 8.240 nan 0.000 0.512 112 G N 0.770 108.976 108.800 -0.991 0.000 2.157 112 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.239 112 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.239 112 G C -0.007 174.759 174.900 -0.222 0.000 0.982 112 G CA 0.058 44.822 45.100 -0.559 0.000 0.650 112 G HN 1.237 nan 8.290 nan 0.000 0.527 113 V N 0.566 120.272 119.914 -0.347 0.000 2.656 113 V HA 0.719 4.837 4.120 -0.003 0.000 0.307 113 V C -0.187 175.746 176.094 -0.268 0.000 1.051 113 V CA -1.264 60.862 62.300 -0.289 0.000 0.893 113 V CB 1.730 33.252 31.823 -0.501 0.000 0.999 113 V HN 0.160 nan 8.190 nan 0.000 0.426 114 K N 2.930 123.214 120.400 -0.194 0.000 2.237 114 K HA 0.480 4.798 4.320 -0.003 0.000 0.270 114 K C -0.093 176.399 176.600 -0.180 0.000 1.015 114 K CA 0.063 56.241 56.287 -0.181 0.000 0.949 114 K CB 1.534 33.957 32.500 -0.129 0.000 0.976 114 K HN 0.891 nan 8.250 nan 0.000 0.472 115 T N 0.417 114.863 114.554 -0.179 0.000 2.654 115 T HA 0.480 4.829 4.350 -0.003 0.000 0.289 115 T C -1.372 173.258 174.700 -0.116 0.000 1.062 115 T CA -0.692 61.301 62.100 -0.179 0.000 1.041 115 T CB 0.364 69.045 68.868 -0.311 0.000 1.417 115 T HN 0.408 nan 8.240 nan 0.000 0.510 116 Y N 0.700 120.940 120.300 -0.101 0.000 2.354 116 Y HA 0.667 5.215 4.550 -0.003 0.000 0.322 116 Y C 0.424 176.284 175.900 -0.067 0.000 1.253 116 Y CA -1.406 56.647 58.100 -0.078 0.000 1.272 116 Y CB 0.053 38.468 38.460 -0.074 0.000 1.255 116 Y HN 0.328 nan 8.280 nan 0.000 0.500 117 N N 1.229 119.968 118.700 0.065 0.000 2.447 117 N HA 0.275 5.014 4.740 -0.003 0.000 0.263 117 N C 1.010 176.529 175.510 0.014 0.000 1.226 117 N CA 1.394 54.441 53.050 -0.004 0.000 0.906 117 N CB 0.910 39.411 38.487 0.024 0.000 1.060 117 N HN 1.108 nan 8.380 nan 0.000 0.468 118 G N 0.021 108.771 108.800 -0.085 0.000 2.232 118 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.226 118 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.226 118 G C 0.215 175.014 174.900 -0.168 0.000 0.996 118 G CA 0.118 45.187 45.100 -0.053 0.000 0.626 118 G HN 0.887 nan 8.290 nan 0.000 0.509 119 A N 0.149 122.686 122.820 -0.471 0.000 2.322 119 A HA 0.799 5.117 4.320 -0.003 0.000 0.269 119 A C -0.004 177.376 177.584 -0.339 0.000 1.094 119 A CA 0.117 51.814 52.037 -0.567 0.000 0.807 119 A CB 0.599 18.873 19.000 -1.209 0.000 1.047 119 A HN 0.916 nan 8.150 nan 0.000 0.487 120 L N 1.483 122.563 121.223 -0.239 0.000 2.406 120 L HA 0.520 4.858 4.340 -0.003 0.000 0.270 120 L C 0.999 177.758 176.870 -0.184 0.000 0.982 120 L CA 0.179 54.888 54.840 -0.218 0.000 0.843 120 L CB 1.670 43.621 42.059 -0.180 0.000 1.225 120 L HN 1.259 nan 8.230 nan 0.000 0.412 121 G N 2.834 111.507 108.800 -0.212 0.000 2.179 121 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.257 121 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.257 121 G C -0.145 174.856 174.900 0.168 0.000 1.010 121 G CA 0.471 45.525 45.100 -0.077 0.000 0.736 121 G HN 0.727 nan 8.290 nan 0.000 0.513 122 V N -2.682 117.236 119.914 0.007 0.000 3.007 122 V HA 0.858 4.976 4.120 -0.003 0.000 0.311 122 V C 0.087 176.156 176.094 -0.041 0.000 1.120 122 V CA -0.438 61.904 62.300 0.070 0.000 0.980 122 V CB 2.138 34.019 31.823 0.097 0.000 1.033 122 V HN 0.408 nan 8.190 nan 0.000 0.429 123 D N 2.885 123.308 120.400 0.038 0.000 2.469 123 D HA 0.255 4.893 4.640 -0.003 0.000 0.278 123 D C 1.459 177.788 176.300 0.047 0.000 1.231 123 D CA -0.017 53.952 54.000 -0.051 0.000 1.075 123 D CB 0.386 41.159 40.800 -0.045 0.000 1.121 123 D HN 0.781 nan 8.370 nan 0.000 0.571 124 I N -2.877 117.638 120.570 -0.093 0.000 2.567 124 I HA -0.154 4.014 4.170 -0.003 0.000 0.257 124 I C 1.008 177.007 176.117 -0.198 0.000 1.184 124 I CA 0.995 62.246 61.300 -0.082 0.000 1.451 124 I CB -0.673 37.164 38.000 -0.272 0.000 1.089 124 I HN 0.230 nan 8.210 nan 0.000 0.441 125 H N 1.952 121.091 119.070 0.115 0.000 2.533 125 H HA 0.193 4.747 4.556 -0.003 0.000 0.271 125 H C 0.314 175.696 175.328 0.089 0.000 1.000 125 H CA 0.413 56.504 56.048 0.073 0.000 1.149 125 H CB -0.144 29.656 29.762 0.063 0.000 1.375 125 H HN 0.550 nan 8.280 nan 0.000 0.582 126 E N -0.108 120.215 120.200 0.205 0.000 3.496 126 E HA -0.205 4.144 4.350 -0.003 0.000 0.300 126 E C 0.416 177.108 176.600 0.152 0.000 0.877 126 E CA 0.437 56.951 56.400 0.189 0.000 1.050 126 E CB -1.063 28.723 29.700 0.142 0.000 1.532 126 E HN 0.378 nan 8.360 nan 0.000 0.447 127 K N 1.945 122.456 120.400 0.184 0.000 2.298 127 K HA 0.108 4.426 4.320 -0.003 0.000 0.280 127 K C -0.218 176.481 176.600 0.164 0.000 1.032 127 K CA -0.368 55.995 56.287 0.126 0.000 0.958 127 K CB 0.676 33.248 32.500 0.121 0.000 0.978 127 K HN -0.120 nan 8.250 nan 0.000 0.472 128 D N 2.480 122.895 120.400 0.025 0.000 2.357 128 D HA 0.177 4.815 4.640 -0.003 0.000 0.242 128 D C -0.260 176.002 176.300 -0.062 0.000 1.153 128 D CA 0.421 54.415 54.000 -0.009 0.000 0.918 128 D CB 0.538 41.178 40.800 -0.266 0.000 1.181 128 D HN 0.458 nan 8.370 nan 0.000 0.435 129 H N -0.055 118.968 119.070 -0.078 0.000 2.954 129 H HA 0.254 4.808 4.556 -0.003 0.000 0.361 129 H C -2.394 172.932 175.328 -0.003 0.000 1.122 129 H CA -1.475 54.532 56.048 -0.070 0.000 1.217 129 H CB 2.541 32.246 29.762 -0.095 0.000 1.776 129 H HN 0.208 nan 8.280 nan 0.000 0.533 130 P HA -0.025 nan 4.420 nan 0.000 0.271 130 P C 0.212 177.585 177.300 0.122 0.000 1.216 130 P CA -0.124 63.043 63.100 0.112 0.000 0.776 130 P CB 0.996 32.733 31.700 0.061 0.000 0.881 131 T N -0.213 114.425 114.554 0.141 0.000 2.902 131 T HA 0.179 4.527 4.350 -0.003 0.000 0.280 131 T C 1.282 176.050 174.700 0.114 0.000 0.992 131 T CA -0.685 61.468 62.100 0.087 0.000 1.015 131 T CB 0.556 69.430 68.868 0.011 0.000 1.044 131 T HN 0.192 nan 8.240 nan 0.000 0.520 132 I N 1.324 121.969 120.570 0.126 0.000 2.335 132 I HA -0.036 4.132 4.170 -0.003 0.000 0.251 132 I C 2.016 177.928 176.117 -0.341 0.000 1.129 132 I CA 1.160 62.385 61.300 -0.125 0.000 1.402 132 I CB -0.607 37.213 38.000 -0.299 0.000 1.069 132 I HN 0.803 nan 8.210 nan 0.000 0.424 133 L N 0.001 121.075 121.223 -0.249 0.000 2.027 133 L HA -0.196 4.142 4.340 -0.003 0.000 0.206 133 L C 2.385 179.235 176.870 -0.034 0.000 1.074 133 L CA 1.571 56.328 54.840 -0.138 0.000 0.745 133 L CB -0.506 41.590 42.059 0.061 0.000 0.898 133 L HN 0.236 nan 8.230 nan 0.000 0.433 134 E N -0.328 119.877 120.200 0.008 0.000 2.085 134 E HA -0.289 4.059 4.350 -0.003 0.000 0.194 134 E C 2.185 178.794 176.600 0.016 0.000 0.994 134 E CA 1.948 58.370 56.400 0.037 0.000 0.801 134 E CB -0.225 29.519 29.700 0.074 0.000 0.743 134 E HN 0.559 nan 8.360 nan 0.000 0.453 135 M N 0.238 119.836 119.600 -0.004 0.000 2.132 135 M HA -0.131 4.347 4.480 -0.003 0.000 0.263 135 M C 2.480 178.756 176.300 -0.040 0.000 1.065 135 M CA 1.367 56.657 55.300 -0.017 0.000 1.122 135 M CB -0.175 32.411 32.600 -0.023 0.000 1.365 135 M HN 0.142 nan 8.290 nan 0.000 0.411 136 A N 0.425 123.200 122.820 -0.075 0.000 1.877 136 A HA -0.200 4.118 4.320 -0.003 0.000 0.216 136 A C 2.160 179.752 177.584 0.014 0.000 1.186 136 A CA 1.910 53.921 52.037 -0.044 0.000 0.620 136 A CB -0.668 18.299 19.000 -0.054 0.000 0.822 136 A HN 0.432 nan 8.150 nan 0.000 0.443 137 K N -0.303 120.112 120.400 0.026 0.000 2.057 137 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 137 K C 2.104 178.722 176.600 0.030 0.000 1.049 137 K CA 1.238 57.550 56.287 0.042 0.000 0.931 137 K CB -0.321 32.208 32.500 0.048 0.000 0.714 137 K HN 0.369 nan 8.250 nan 0.000 0.440 138 A N 0.775 123.607 122.820 0.021 0.000 1.972 138 A HA -0.058 4.260 4.320 -0.003 0.000 0.219 138 A C 2.097 179.690 177.584 0.015 0.000 1.169 138 A CA 1.705 53.752 52.037 0.017 0.000 0.635 138 A CB -0.483 18.525 19.000 0.015 0.000 0.810 138 A HN 0.452 nan 8.150 nan 0.000 0.446 139 A N -2.043 120.784 122.820 0.011 0.000 2.238 139 A HA 0.422 4.740 4.320 -0.003 0.000 0.208 139 A C 1.735 179.332 177.584 0.021 0.000 1.177 139 A CA 1.169 53.213 52.037 0.011 0.000 0.804 139 A CB -0.788 18.212 19.000 0.001 0.000 0.823 139 A HN 1.825 nan 8.150 nan 0.000 0.482 140 G N -1.863 106.954 108.800 0.028 0.000 2.175 140 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.244 140 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.244 140 G C -0.042 174.890 174.900 0.053 0.000 0.982 140 G CA 0.179 45.300 45.100 0.036 0.000 0.641 140 G HN 0.346 nan 8.290 nan 0.000 0.527 141 L N 1.284 122.546 121.223 0.065 0.000 2.418 141 L HA 0.732 5.070 4.340 -0.003 0.000 0.265 141 L C 1.183 178.126 176.870 0.122 0.000 1.143 141 L CA 0.435 55.337 54.840 0.103 0.000 0.809 141 L CB 0.902 43.029 42.059 0.114 0.000 1.124 141 L HN 0.455 nan 8.230 nan 0.000 0.456 142 A N 0.758 123.675 122.820 0.162 0.000 2.351 142 A HA 0.632 4.950 4.320 -0.003 0.000 0.257 142 A C -0.019 177.692 177.584 0.212 0.000 1.087 142 A CA -0.057 52.066 52.037 0.144 0.000 0.798 142 A CB 0.067 19.131 19.000 0.106 0.000 1.033 142 A HN 0.745 nan 8.150 nan 0.000 0.488 143 T N -0.999 113.655 114.554 0.166 0.000 2.886 143 T HA 0.718 5.067 4.350 -0.003 0.000 0.292 143 T C -0.251 174.540 174.700 0.153 0.000 1.012 143 T CA -0.011 62.224 62.100 0.225 0.000 0.982 143 T CB 1.744 70.737 68.868 0.208 0.000 1.018 143 T HN 1.432 nan 8.240 nan 0.000 0.451 144 G N 1.069 109.965 108.800 0.159 0.000 2.591 144 G HA2 0.578 4.536 3.960 -0.003 0.000 0.306 144 G HA3 0.578 4.536 3.960 -0.003 0.000 0.306 144 G C -1.462 173.487 174.900 0.083 0.000 1.334 144 G CA -0.822 44.322 45.100 0.073 0.000 0.981 144 G HN 0.759 nan 8.290 nan 0.000 0.491 145 N N 1.186 119.930 118.700 0.073 0.000 2.577 145 N HA 0.449 5.187 4.740 -0.003 0.000 0.275 145 N C -1.289 174.253 175.510 0.054 0.000 1.091 145 N CA -0.259 52.840 53.050 0.081 0.000 0.843 145 N CB 1.837 40.389 38.487 0.109 0.000 1.295 145 N HN 0.243 nan 8.380 nan 0.000 0.530 146 V N 1.346 121.279 119.914 0.033 0.000 2.628 146 V HA 0.797 4.915 4.120 -0.003 0.000 0.306 146 V C -0.185 175.927 176.094 0.031 0.000 1.045 146 V CA -0.586 61.733 62.300 0.031 0.000 0.905 146 V CB 1.652 33.475 31.823 0.001 0.000 0.997 146 V HN 0.667 nan 8.190 nan 0.000 0.436 147 S N 1.461 117.187 115.700 0.044 0.000 2.552 147 S HA 0.409 4.877 4.470 -0.003 0.000 0.272 147 S C 0.512 175.139 174.600 0.045 0.000 1.150 147 S CA 0.208 58.430 58.200 0.037 0.000 0.849 147 S CB 2.124 65.353 63.200 0.049 0.000 1.113 147 S HN 0.960 nan 8.310 nan 0.000 0.458 148 T N 0.670 115.240 114.554 0.026 0.000 3.081 148 T HA 0.532 4.880 4.350 -0.003 0.000 0.250 148 T C 0.934 175.661 174.700 0.045 0.000 1.100 148 T CA 0.454 62.570 62.100 0.027 0.000 1.038 148 T CB -0.041 68.821 68.868 -0.010 0.000 0.962 148 T HN 0.819 nan 8.240 nan 0.000 0.516 149 A N 1.626 124.475 122.820 0.050 0.000 2.388 149 A HA 0.535 4.853 4.320 -0.003 0.000 0.280 149 A C 0.044 177.668 177.584 0.068 0.000 1.377 149 A CA -0.809 51.264 52.037 0.061 0.000 0.863 149 A CB 0.319 19.357 19.000 0.063 0.000 1.416 149 A HN 0.494 nan 8.150 nan 0.000 0.517 150 E N -0.156 120.090 120.200 0.076 0.000 2.313 150 E HA 0.175 4.524 4.350 -0.003 0.000 0.276 150 E C 0.179 176.794 176.600 0.024 0.000 1.031 150 E CA -0.714 55.733 56.400 0.078 0.000 0.857 150 E CB 0.628 30.410 29.700 0.137 0.000 1.040 150 E HN 0.394 nan 8.360 nan 0.000 0.408 151 L N 2.635 123.878 121.223 0.033 0.000 2.349 151 L HA -0.192 4.146 4.340 -0.003 0.000 0.220 151 L C 1.589 178.397 176.870 -0.103 0.000 1.130 151 L CA 1.720 56.564 54.840 0.007 0.000 0.791 151 L CB -0.851 41.252 42.059 0.074 0.000 0.918 151 L HN 0.563 nan 8.230 nan 0.000 0.444 152 Q N -1.401 118.254 119.800 -0.242 0.000 2.403 152 Q HA 0.030 4.368 4.340 -0.003 0.000 0.203 152 Q C 0.455 176.048 176.000 -0.678 0.000 0.932 152 Q CA -0.085 55.365 55.803 -0.589 0.000 0.945 152 Q CB 0.030 28.132 28.738 -1.061 0.000 1.045 152 Q HN 0.295 nan 8.270 nan 0.000 0.511 153 D N -0.509 119.695 120.400 -0.327 0.000 2.357 153 D HA 0.233 4.872 4.640 -0.003 0.000 0.242 153 D C 0.978 177.222 176.300 -0.094 0.000 1.153 153 D CA 0.505 54.429 54.000 -0.127 0.000 0.918 153 D CB 0.891 41.704 40.800 0.023 0.000 1.181 153 D HN 0.097 nan 8.370 nan 0.000 0.435 154 A N 2.025 124.825 122.820 -0.032 0.000 1.881 154 A HA -0.287 4.031 4.320 -0.003 0.000 0.219 154 A C 2.124 179.675 177.584 -0.055 0.000 1.215 154 A CA 2.797 54.804 52.037 -0.049 0.000 0.648 154 A CB -1.323 17.669 19.000 -0.014 0.000 0.832 154 A HN 0.719 nan 8.150 nan 0.000 0.455 155 T N 0.382 114.948 114.554 0.021 0.000 2.595 155 T HA -0.095 4.253 4.350 -0.003 0.000 0.264 155 T C -0.062 174.685 174.700 0.078 0.000 1.058 155 T CA 1.890 64.043 62.100 0.089 0.000 1.166 155 T CB -1.259 67.730 68.868 0.202 0.000 0.863 155 T HN 0.560 nan 8.240 nan 0.000 0.415 156 P HA 0.083 nan 4.420 nan 0.000 0.217 156 P C 1.428 178.725 177.300 -0.006 0.000 1.151 156 P CA 1.250 64.381 63.100 0.050 0.000 0.828 156 P CB -0.199 31.524 31.700 0.039 0.000 0.788 157 A N 0.985 123.764 122.820 -0.067 0.000 1.933 157 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 157 A C 2.499 179.996 177.584 -0.146 0.000 1.175 157 A CA 2.055 54.020 52.037 -0.120 0.000 0.628 157 A CB -1.604 17.289 19.000 -0.178 0.000 0.814 157 A HN 0.216 nan 8.150 nan 0.000 0.444 158 A N -0.872 121.851 122.820 -0.161 0.000 2.084 158 A HA -0.058 4.260 4.320 -0.003 0.000 0.221 158 A C 1.865 179.317 177.584 -0.220 0.000 1.161 158 A CA 1.712 53.608 52.037 -0.235 0.000 0.653 158 A CB -0.425 18.387 19.000 -0.312 0.000 0.802 158 A HN 0.403 nan 8.150 nan 0.000 0.457 159 L N -1.021 120.140 121.223 -0.102 0.000 2.313 159 L HA -0.027 4.312 4.340 -0.003 0.000 0.214 159 L C 2.096 178.932 176.870 -0.058 0.000 1.119 159 L CA 1.661 56.483 54.840 -0.030 0.000 0.809 159 L CB 0.131 42.257 42.059 0.110 0.000 0.933 159 L HN 0.449 nan 8.230 nan 0.000 0.449 160 V N -5.531 114.325 119.914 -0.096 0.000 3.548 160 V HA 0.650 4.769 4.120 -0.003 0.000 0.279 160 V C 0.644 176.655 176.094 -0.139 0.000 1.446 160 V CA 0.113 62.370 62.300 -0.072 0.000 1.023 160 V CB -0.113 31.705 31.823 -0.009 0.000 0.820 160 V HN 0.064 nan 8.190 nan 0.000 0.438 161 A N 0.134 122.793 122.820 -0.267 0.000 2.354 161 A HA 0.863 5.181 4.320 -0.003 0.000 0.321 161 A C -0.839 176.462 177.584 -0.471 0.000 1.125 161 A CA -0.517 51.372 52.037 -0.246 0.000 0.799 161 A CB 0.992 19.899 19.000 -0.156 0.000 1.293 161 A HN 0.526 nan 8.150 nan 0.000 0.452 162 H N 1.074 120.118 119.070 -0.043 0.000 2.917 162 H HA 0.460 5.014 4.556 -0.003 0.000 0.279 162 H C -0.999 174.313 175.328 -0.026 0.000 1.211 162 H CA -0.196 55.829 56.048 -0.039 0.000 1.534 162 H CB 1.040 30.790 29.762 -0.021 0.000 1.581 162 H HN 0.685 nan 8.280 nan 0.000 0.510 163 V N -0.194 119.740 119.914 0.035 0.000 3.040 163 V HA 0.402 4.521 4.120 -0.003 0.000 0.312 163 V C 1.235 177.351 176.094 0.036 0.000 1.115 163 V CA -0.737 61.584 62.300 0.035 0.000 0.998 163 V CB 1.861 33.691 31.823 0.013 0.000 1.042 163 V HN 0.604 nan 8.190 nan 0.000 0.433 164 T N -1.590 113.010 114.554 0.078 0.000 3.035 164 T HA 0.119 4.467 4.350 -0.003 0.000 0.268 164 T C 0.806 175.594 174.700 0.148 0.000 1.109 164 T CA 1.062 63.253 62.100 0.151 0.000 1.119 164 T CB -0.114 68.847 68.868 0.156 0.000 0.900 164 T HN 1.180 nan 8.240 nan 0.000 0.503 165 S N 0.659 116.405 115.700 0.076 0.000 2.575 165 S HA 0.379 4.848 4.470 -0.003 0.000 0.278 165 S C 0.957 175.580 174.600 0.038 0.000 1.139 165 S CA -1.086 57.153 58.200 0.066 0.000 0.954 165 S CB 1.405 64.648 63.200 0.073 0.000 1.054 165 S HN 0.463 nan 8.310 nan 0.000 0.483 166 R N 3.408 123.923 120.500 0.024 0.000 2.249 166 R HA -0.023 4.315 4.340 -0.003 0.000 0.230 166 R C 1.004 177.393 176.300 0.149 0.000 1.121 166 R CA 1.171 57.294 56.100 0.037 0.000 0.997 166 R CB -0.436 29.881 30.300 0.027 0.000 0.867 166 R HN 0.510 nan 8.270 nan 0.000 0.465 167 K N 0.545 121.023 120.400 0.131 0.000 2.439 167 K HA 0.050 4.368 4.320 -0.003 0.000 0.197 167 K C 0.375 177.093 176.600 0.198 0.000 1.041 167 K CA 0.503 56.880 56.287 0.151 0.000 0.970 167 K CB 0.150 32.674 32.500 0.039 0.000 0.773 167 K HN 0.138 nan 8.250 nan 0.000 0.479 168 c N 2.615 121.305 118.600 0.150 0.000 3.329 168 c HA 0.097 4.665 4.570 -0.003 0.000 0.537 168 c C 1.309 175.488 174.090 0.147 0.000 1.034 168 c CA -0.823 55.573 56.329 0.113 0.000 1.086 168 c CB -2.402 40.140 42.510 0.055 0.000 1.392 168 c HN 0.327 nan 8.230 nan 0.000 0.612 169 Y N 1.843 122.113 120.300 -0.050 0.000 2.060 169 Y HA 0.091 4.639 4.550 -0.003 0.000 0.276 169 Y C 1.960 177.799 175.900 -0.102 0.000 1.127 169 Y CA 1.973 60.031 58.100 -0.070 0.000 1.104 169 Y CB -0.800 37.625 38.460 -0.058 0.000 0.983 169 Y HN 0.524 nan 8.280 nan 0.000 0.483 170 G N -2.677 106.174 108.800 0.085 0.000 3.108 170 G HA2 0.372 4.330 3.960 -0.003 0.000 0.268 170 G HA3 0.372 4.330 3.960 -0.003 0.000 0.268 170 G C -2.104 172.791 174.900 -0.009 0.000 1.361 170 G CA -1.177 43.911 45.100 -0.020 0.000 1.047 170 G HN -0.126 nan 8.290 nan 0.000 0.540 171 P HA -0.182 nan 4.420 nan 0.000 0.217 171 P C 2.227 179.526 177.300 -0.001 0.000 1.162 171 P CA 2.455 65.550 63.100 -0.009 0.000 0.901 171 P CB 0.102 31.796 31.700 -0.010 0.000 0.793 172 S N -0.119 115.578 115.700 -0.004 0.000 2.369 172 S HA -0.275 4.194 4.470 -0.003 0.000 0.225 172 S C 2.118 176.716 174.600 -0.003 0.000 1.043 172 S CA 1.856 60.053 58.200 -0.005 0.000 1.074 172 S CB -1.496 61.698 63.200 -0.010 0.000 0.962 172 S HN 0.212 nan 8.310 nan 0.000 0.433 173 A N 1.257 124.077 122.820 -0.000 0.000 1.930 173 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 173 A C 2.341 179.933 177.584 0.014 0.000 1.175 173 A CA 1.899 53.937 52.037 0.002 0.000 0.627 173 A CB -1.324 17.678 19.000 0.004 0.000 0.815 173 A HN 0.510 nan 8.150 nan 0.000 0.443 174 T N 0.389 114.954 114.554 0.019 0.000 2.759 174 T HA -0.124 4.224 4.350 -0.003 0.000 0.269 174 T C 2.163 176.871 174.700 0.014 0.000 1.042 174 T CA 1.764 63.875 62.100 0.019 0.000 1.140 174 T CB -0.322 68.555 68.868 0.015 0.000 0.864 174 T HN 0.500 nan 8.240 nan 0.000 0.455 175 S N 1.044 116.750 115.700 0.009 0.000 2.402 175 S HA -0.056 4.412 4.470 -0.003 0.000 0.229 175 S C 2.048 176.651 174.600 0.006 0.000 1.021 175 S CA 0.842 59.046 58.200 0.007 0.000 0.974 175 S CB -0.145 63.058 63.200 0.005 0.000 0.800 175 S HN 0.590 nan 8.310 nan 0.000 0.484 176 E N 0.797 120.999 120.200 0.004 0.000 2.042 176 E HA -0.011 4.338 4.350 -0.003 0.000 0.189 176 E C 1.901 178.504 176.600 0.005 0.000 0.974 176 E CA 0.821 57.221 56.400 0.002 0.000 0.806 176 E CB 0.018 29.716 29.700 -0.004 0.000 0.769 176 E HN 0.213 nan 8.360 nan 0.000 0.451 177 K N -0.483 119.923 120.400 0.010 0.000 2.262 177 K HA 0.083 4.401 4.320 -0.003 0.000 0.200 177 K C 0.406 177.021 176.600 0.025 0.000 1.049 177 K CA 0.467 56.764 56.287 0.017 0.000 0.979 177 K CB 0.638 33.151 32.500 0.022 0.000 0.773 177 K HN 0.042 nan 8.250 nan 0.000 0.474 178 c N 1.245 119.860 118.600 0.025 0.000 3.495 178 c HA 0.325 4.893 4.570 -0.003 0.000 0.201 178 c C -2.036 172.067 174.090 0.023 0.000 1.408 178 c CA -1.411 54.936 56.329 0.030 0.000 1.367 178 c CB 0.601 43.132 42.510 0.036 0.000 1.845 178 c HN 0.222 nan 8.230 nan 0.000 0.500 179 P HA -0.105 nan 4.420 nan 0.000 0.216 179 P C 1.764 179.073 177.300 0.015 0.000 1.153 179 P CA 1.817 64.925 63.100 0.013 0.000 0.858 179 P CB 0.153 31.859 31.700 0.009 0.000 0.789 180 G N -1.167 107.644 108.800 0.019 0.000 2.509 180 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.218 180 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.218 180 G C 1.149 176.063 174.900 0.023 0.000 1.124 180 G CA 0.683 45.794 45.100 0.020 0.000 0.776 180 G HN 0.353 nan 8.290 nan 0.000 0.547 181 N N -0.065 118.651 118.700 0.026 0.000 2.282 181 N HA 0.314 5.052 4.740 -0.003 0.000 0.185 181 N C 0.918 176.442 175.510 0.023 0.000 1.099 181 N CA 0.026 53.093 53.050 0.028 0.000 0.878 181 N CB 0.495 39.002 38.487 0.034 0.000 0.993 181 N HN 0.242 nan 8.380 nan 0.000 0.481 182 A N 1.102 123.934 122.820 0.019 0.000 2.545 182 A HA 0.001 4.319 4.320 -0.003 0.000 0.253 182 A C 1.310 178.905 177.584 0.018 0.000 1.074 182 A CA -0.161 51.886 52.037 0.016 0.000 0.760 182 A CB -0.012 18.996 19.000 0.013 0.000 1.005 182 A HN 0.283 nan 8.150 nan 0.000 0.506 183 L N 3.022 124.257 121.223 0.020 0.000 1.978 183 L HA -0.271 4.067 4.340 -0.003 0.000 0.218 183 L C 2.601 179.484 176.870 0.021 0.000 1.075 183 L CA 2.936 57.792 54.840 0.026 0.000 0.767 183 L CB -0.712 41.368 42.059 0.035 0.000 0.890 183 L HN 0.909 nan 8.230 nan 0.000 0.434 184 E N -0.891 119.320 120.200 0.018 0.000 2.219 184 E HA -0.271 4.077 4.350 -0.003 0.000 0.198 184 E C 1.286 177.891 176.600 0.009 0.000 0.998 184 E CA 1.610 58.017 56.400 0.013 0.000 0.818 184 E CB -0.467 29.240 29.700 0.011 0.000 0.741 184 E HN 0.512 nan 8.360 nan 0.000 0.477 185 K N 0.077 120.483 120.400 0.010 0.000 2.493 185 K HA 0.172 4.490 4.320 -0.003 0.000 0.207 185 K C 0.559 177.164 176.600 0.008 0.000 1.033 185 K CA 0.340 56.632 56.287 0.008 0.000 1.161 185 K CB 0.855 33.360 32.500 0.008 0.000 0.873 185 K HN 0.335 nan 8.250 nan 0.000 0.491 186 G N 1.143 109.949 108.800 0.010 0.000 2.155 186 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.257 186 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.257 186 G C 0.440 175.347 174.900 0.012 0.000 0.983 186 G CA 0.043 45.148 45.100 0.009 0.000 0.676 186 G HN 0.516 nan 8.290 nan 0.000 0.528 187 G N -0.915 107.894 108.800 0.016 0.000 2.580 187 G HA2 0.527 4.485 3.960 -0.003 0.000 0.278 187 G HA3 0.527 4.485 3.960 -0.003 0.000 0.278 187 G C 0.832 175.747 174.900 0.024 0.000 1.212 187 G CA 0.100 45.211 45.100 0.019 0.000 0.939 187 G HN 0.330 nan 8.290 nan 0.000 0.513 188 K N -0.392 120.025 120.400 0.027 0.000 2.439 188 K HA 0.312 4.631 4.320 -0.003 0.000 0.197 188 K C 1.135 177.757 176.600 0.037 0.000 1.041 188 K CA 0.832 57.140 56.287 0.035 0.000 0.970 188 K CB 0.015 32.539 32.500 0.040 0.000 0.773 188 K HN 0.985 nan 8.250 nan 0.000 0.479 189 G N 0.555 109.372 108.800 0.029 0.000 2.497 189 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.686 189 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.686 189 G C -0.303 174.600 174.900 0.004 0.000 1.288 189 G CA -0.552 44.559 45.100 0.018 0.000 0.899 189 G HN 0.178 nan 8.290 nan 0.000 0.608 190 S N -0.775 114.916 115.700 -0.014 0.000 2.612 190 S HA 0.461 4.930 4.470 -0.003 0.000 0.253 190 S C 1.880 176.445 174.600 -0.059 0.000 1.346 190 S CA 0.199 58.382 58.200 -0.028 0.000 0.976 190 S CB 0.566 63.741 63.200 -0.042 0.000 0.949 190 S HN 0.901 nan 8.310 nan 0.000 0.584 191 I N 0.961 121.482 120.570 -0.082 0.000 2.127 191 I HA -0.214 3.954 4.170 -0.003 0.000 0.241 191 I C 2.783 178.801 176.117 -0.166 0.000 1.075 191 I CA 1.831 63.052 61.300 -0.131 0.000 1.334 191 I CB -1.128 36.752 38.000 -0.199 0.000 1.040 191 I HN 0.747 nan 8.210 nan 0.000 0.405 192 T N 0.103 114.520 114.554 -0.228 0.000 2.684 192 T HA -0.220 4.128 4.350 -0.003 0.000 0.267 192 T C 1.724 176.262 174.700 -0.270 0.000 1.036 192 T CA 1.578 63.471 62.100 -0.346 0.000 1.148 192 T CB -0.388 68.157 68.868 -0.538 0.000 0.863 192 T HN 0.411 nan 8.240 nan 0.000 0.436 193 E N 1.077 121.163 120.200 -0.190 0.000 2.058 193 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 193 E C 2.564 179.120 176.600 -0.073 0.000 0.997 193 E CA 1.111 57.437 56.400 -0.124 0.000 0.801 193 E CB -0.167 29.497 29.700 -0.061 0.000 0.746 193 E HN 0.580 nan 8.360 nan 0.000 0.450 194 Q N 0.440 120.210 119.800 -0.051 0.000 2.119 194 Q HA -0.132 4.206 4.340 -0.003 0.000 0.201 194 Q C 2.426 178.421 176.000 -0.009 0.000 0.972 194 Q CA 0.780 56.580 55.803 -0.006 0.000 0.847 194 Q CB -0.144 28.601 28.738 0.012 0.000 0.903 194 Q HN 0.330 nan 8.270 nan 0.000 0.433 195 L N 0.388 121.581 121.223 -0.050 0.000 2.012 195 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 195 L C 1.960 178.833 176.870 0.006 0.000 1.073 195 L CA 1.035 55.860 54.840 -0.026 0.000 0.748 195 L CB -0.132 41.895 42.059 -0.053 0.000 0.891 195 L HN 0.185 nan 8.230 nan 0.000 0.431 196 L N 0.462 121.650 121.223 -0.058 0.000 2.079 196 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 196 L C 2.365 179.274 176.870 0.065 0.000 1.081 196 L CA 1.548 56.345 54.840 -0.072 0.000 0.752 196 L CB -1.181 40.761 42.059 -0.195 0.000 0.896 196 L HN 0.372 nan 8.230 nan 0.000 0.433 197 N N -0.583 118.140 118.700 0.038 0.000 2.171 197 N HA -0.078 4.660 4.740 -0.003 0.000 0.184 197 N C 1.868 177.434 175.510 0.093 0.000 1.021 197 N CA 1.339 54.433 53.050 0.073 0.000 0.854 197 N CB -0.235 38.293 38.487 0.068 0.000 0.994 197 N HN 0.345 nan 8.380 nan 0.000 0.426 198 A N 0.897 123.770 122.820 0.089 0.000 1.933 198 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 198 A C 1.013 178.659 177.584 0.103 0.000 1.175 198 A CA 0.862 52.954 52.037 0.090 0.000 0.628 198 A CB -0.462 18.585 19.000 0.079 0.000 0.814 198 A HN 0.436 nan 8.150 nan 0.000 0.444 199 R N -1.631 118.964 120.500 0.159 0.000 3.079 199 R HA -0.146 4.193 4.340 -0.003 0.000 0.254 199 R C -0.016 176.330 176.300 0.078 0.000 0.900 199 R CA 0.146 56.332 56.100 0.143 0.000 0.641 199 R CB -1.858 28.468 30.300 0.042 0.000 1.307 199 R HN 0.894 nan 8.270 nan 0.000 0.477 200 A N 2.028 124.920 122.820 0.120 0.000 2.332 200 A HA 0.231 4.549 4.320 -0.003 0.000 0.258 200 A C 0.677 178.296 177.584 0.059 0.000 1.087 200 A CA 0.131 52.226 52.037 0.097 0.000 0.802 200 A CB 0.439 19.511 19.000 0.120 0.000 1.042 200 A HN 0.642 nan 8.150 nan 0.000 0.489 201 D N -0.582 119.841 120.400 0.037 0.000 2.149 201 D HA 0.088 4.726 4.640 -0.003 0.000 0.201 201 D C -0.065 176.237 176.300 0.004 0.000 0.972 201 D CA 1.323 55.319 54.000 -0.006 0.000 0.835 201 D CB 0.038 40.830 40.800 -0.012 0.000 0.966 201 D HN 0.190 nan 8.370 nan 0.000 0.476 202 V N 0.582 120.511 119.914 0.024 0.000 2.482 202 V HA 0.379 4.498 4.120 -0.003 0.000 0.295 202 V C -0.538 175.585 176.094 0.049 0.000 1.026 202 V CA -0.608 61.706 62.300 0.022 0.000 0.856 202 V CB 1.972 33.782 31.823 -0.022 0.000 1.001 202 V HN -0.060 nan 8.190 nan 0.000 0.424 203 T N 6.856 121.445 114.554 0.059 0.000 2.840 203 T HA 0.743 5.091 4.350 -0.003 0.000 0.287 203 T C -0.696 174.019 174.700 0.026 0.000 0.991 203 T CA -0.342 61.791 62.100 0.054 0.000 0.964 203 T CB 1.011 69.919 68.868 0.067 0.000 0.954 203 T HN 0.373 nan 8.240 nan 0.000 0.438 204 L N 2.424 123.679 121.223 0.054 0.000 2.431 204 L HA 0.913 5.251 4.340 -0.003 0.000 0.266 204 L C 0.476 177.428 176.870 0.137 0.000 0.978 204 L CA -0.689 54.223 54.840 0.119 0.000 0.822 204 L CB 2.231 44.424 42.059 0.224 0.000 1.310 204 L HN 0.914 nan 8.230 nan 0.000 0.409 205 G N 1.022 109.912 108.800 0.150 0.000 2.367 205 G HA2 0.456 4.414 3.960 -0.003 0.000 0.272 205 G HA3 0.456 4.414 3.960 -0.003 0.000 0.272 205 G C -1.019 173.942 174.900 0.101 0.000 1.271 205 G CA 0.007 45.199 45.100 0.154 0.000 0.893 205 G HN 0.833 nan 8.290 nan 0.000 0.485 206 G N -2.306 106.544 108.800 0.082 0.000 2.857 206 G HA2 0.651 4.609 3.960 -0.003 0.000 0.217 206 G HA3 0.651 4.609 3.960 -0.003 0.000 0.217 206 G C 1.068 176.000 174.900 0.055 0.000 1.357 206 G CA 0.651 45.787 45.100 0.060 0.000 1.033 206 G HN 2.404 nan 8.290 nan 0.000 0.571 207 G N -2.062 106.790 108.800 0.087 0.000 2.141 207 G HA2 0.102 4.061 3.960 -0.003 0.000 0.231 207 G HA3 0.102 4.061 3.960 -0.003 0.000 0.231 207 G C 1.278 176.314 174.900 0.226 0.000 0.984 207 G CA 1.116 46.308 45.100 0.154 0.000 0.660 207 G HN 1.639 nan 8.290 nan 0.000 0.525 208 A N 0.171 123.049 122.820 0.096 0.000 1.978 208 A HA 0.001 4.320 4.320 -0.003 0.000 0.220 208 A C 2.136 179.825 177.584 0.175 0.000 1.170 208 A CA 2.516 54.586 52.037 0.054 0.000 0.636 208 A CB -0.385 18.568 19.000 -0.077 0.000 0.810 208 A HN 0.701 nan 8.150 nan 0.000 0.448 209 K N -0.695 119.787 120.400 0.136 0.000 2.020 209 K HA -0.194 4.124 4.320 -0.003 0.000 0.212 209 K C 1.874 178.548 176.600 0.123 0.000 1.050 209 K CA 2.096 58.448 56.287 0.107 0.000 0.929 209 K CB -0.472 32.077 32.500 0.081 0.000 0.714 209 K HN 0.429 nan 8.250 nan 0.000 0.443 210 T N 0.620 115.260 114.554 0.142 0.000 2.929 210 T HA -0.099 4.249 4.350 -0.003 0.000 0.271 210 T C 1.286 175.962 174.700 -0.040 0.000 1.085 210 T CA 1.084 63.211 62.100 0.045 0.000 1.125 210 T CB -0.261 68.619 68.868 0.020 0.000 0.874 210 T HN 0.179 nan 8.240 nan 0.000 0.494 211 F N 1.373 121.301 119.950 -0.037 0.000 2.641 211 F HA 0.172 4.698 4.527 -0.003 0.000 0.298 211 F C 2.322 178.092 175.800 -0.050 0.000 1.146 211 F CA 0.087 58.048 58.000 -0.066 0.000 1.464 211 F CB -0.470 38.471 39.000 -0.099 0.000 1.101 211 F HN 0.150 nan 8.300 nan 0.000 0.585 212 A N -0.749 122.137 122.820 0.110 0.000 2.119 212 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 212 A C 1.109 178.709 177.584 0.026 0.000 1.152 212 A CA 0.210 52.282 52.037 0.059 0.000 0.708 212 A CB -0.482 18.547 19.000 0.048 0.000 0.805 212 A HN 0.280 nan 8.150 nan 0.000 0.460 213 E N 0.722 120.924 120.200 0.003 0.000 2.408 213 E HA 0.288 4.636 4.350 -0.003 0.000 0.259 213 E C -0.020 176.575 176.600 -0.007 0.000 1.110 213 E CA 0.398 56.792 56.400 -0.009 0.000 0.929 213 E CB 0.512 30.196 29.700 -0.028 0.000 0.971 213 E HN 0.450 nan 8.360 nan 0.000 0.438 214 T N -1.652 112.904 114.554 0.003 0.000 2.895 214 T HA 0.583 4.932 4.350 -0.003 0.000 0.283 214 T C -0.128 174.584 174.700 0.021 0.000 1.014 214 T CA -1.134 60.977 62.100 0.018 0.000 1.037 214 T CB 1.618 70.501 68.868 0.025 0.000 1.006 214 T HN 0.470 nan 8.240 nan 0.000 0.468 215 A N 2.261 125.108 122.820 0.044 0.000 2.454 215 A HA 0.445 4.763 4.320 -0.003 0.000 0.260 215 A C 1.579 179.192 177.584 0.049 0.000 1.106 215 A CA -0.100 51.971 52.037 0.057 0.000 0.780 215 A CB -0.244 18.826 19.000 0.117 0.000 1.044 215 A HN 1.127 nan 8.150 nan 0.000 0.498 216 T N -0.429 114.146 114.554 0.035 0.000 3.118 216 T HA 0.450 4.799 4.350 -0.003 0.000 0.260 216 T C 0.605 175.322 174.700 0.028 0.000 1.139 216 T CA 0.958 63.073 62.100 0.026 0.000 1.085 216 T CB -0.343 68.535 68.868 0.017 0.000 0.934 216 T HN 1.780 nan 8.240 nan 0.000 0.518 217 A N -0.921 121.923 122.820 0.041 0.000 2.493 217 A HA 0.777 5.095 4.320 -0.003 0.000 0.300 217 A C 0.363 177.978 177.584 0.052 0.000 1.152 217 A CA -0.231 51.826 52.037 0.033 0.000 0.643 217 A CB 0.511 19.525 19.000 0.023 0.000 1.316 217 A HN 1.511 nan 8.150 nan 0.000 0.469 218 G N -0.660 108.149 108.800 0.016 0.000 2.681 218 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.220 218 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.220 218 G C 0.387 175.215 174.900 -0.121 0.000 1.353 218 G CA 0.610 45.703 45.100 -0.013 0.000 0.872 218 G HN 1.025 nan 8.290 nan 0.000 0.557 219 E N -0.655 119.335 120.200 -0.349 0.000 2.085 219 E HA -0.119 4.230 4.350 -0.003 0.000 0.194 219 E C 1.399 177.629 176.600 -0.617 0.000 0.994 219 E CA 2.009 57.963 56.400 -0.744 0.000 0.801 219 E CB -0.015 28.674 29.700 -1.686 0.000 0.743 219 E HN 0.557 nan 8.360 nan 0.000 0.453 220 W N 2.027 123.332 121.300 0.008 0.000 3.305 220 W HA 0.178 4.838 4.660 -0.001 0.000 0.392 220 W C 0.453 176.974 176.519 0.003 0.000 1.121 220 W CA -0.532 56.818 57.345 0.008 0.000 1.909 220 W CB -0.522 28.945 29.460 0.011 0.000 1.065 220 W HN 0.123 nan 8.180 nan 0.000 0.714 221 Q N 0.525 120.398 119.800 0.121 0.000 2.286 221 Q HA 0.253 4.591 4.340 -0.003 0.000 0.290 221 Q C 1.421 177.465 176.000 0.073 0.000 1.049 221 Q CA 1.988 57.838 55.803 0.079 0.000 0.923 221 Q CB 0.552 29.306 28.738 0.027 0.000 1.183 221 Q HN 0.448 nan 8.270 nan 0.000 0.383 222 G N 2.991 111.831 108.800 0.067 0.000 2.253 222 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.251 222 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.251 222 G C -0.355 174.586 174.900 0.069 0.000 0.998 222 G CA 0.380 45.513 45.100 0.055 0.000 0.621 222 G HN 0.541 nan 8.290 nan 0.000 0.524 223 K N 1.816 122.280 120.400 0.106 0.000 2.110 223 K HA 0.634 4.952 4.320 -0.003 0.000 0.263 223 K C 0.852 177.496 176.600 0.074 0.000 0.975 223 K CA 0.254 56.605 56.287 0.107 0.000 0.895 223 K CB 1.158 33.765 32.500 0.178 0.000 1.060 223 K HN 0.392 nan 8.250 nan 0.000 0.448 224 T N -0.709 113.874 114.554 0.049 0.000 2.899 224 T HA 0.159 4.507 4.350 -0.003 0.000 0.295 224 T C 1.453 176.159 174.700 0.011 0.000 1.033 224 T CA -0.570 61.547 62.100 0.029 0.000 1.084 224 T CB 0.310 69.198 68.868 0.033 0.000 0.979 224 T HN 0.428 nan 8.240 nan 0.000 0.532 225 L N 0.286 121.501 121.223 -0.013 0.000 2.127 225 L HA -0.088 4.250 4.340 -0.003 0.000 0.211 225 L C 3.112 180.013 176.870 0.051 0.000 1.089 225 L CA 1.389 56.195 54.840 -0.057 0.000 0.757 225 L CB -0.688 41.247 42.059 -0.208 0.000 0.899 225 L HN 0.778 nan 8.230 nan 0.000 0.434 226 R N 0.673 121.244 120.500 0.118 0.000 2.066 226 R HA -0.168 4.170 4.340 -0.003 0.000 0.232 226 R C 2.157 178.451 176.300 -0.011 0.000 1.131 226 R CA 1.524 57.670 56.100 0.077 0.000 0.955 226 R CB -0.043 30.282 30.300 0.042 0.000 0.851 226 R HN 0.407 nan 8.270 nan 0.000 0.432 227 E N 0.192 120.390 120.200 -0.004 0.000 2.058 227 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 227 E C 2.070 178.635 176.600 -0.057 0.000 0.997 227 E CA 1.457 57.853 56.400 -0.005 0.000 0.801 227 E CB -0.092 29.628 29.700 0.033 0.000 0.746 227 E HN 0.443 nan 8.360 nan 0.000 0.450 228 Q N 0.650 120.369 119.800 -0.136 0.000 2.061 228 Q HA -0.225 4.113 4.340 -0.003 0.000 0.204 228 Q C 2.183 177.955 176.000 -0.381 0.000 0.984 228 Q CA 1.630 57.180 55.803 -0.422 0.000 0.846 228 Q CB -0.176 28.249 28.738 -0.523 0.000 0.902 228 Q HN 0.236 nan 8.270 nan 0.000 0.421 229 A N 0.709 123.378 122.820 -0.252 0.000 1.873 229 A HA -0.316 4.002 4.320 -0.003 0.000 0.218 229 A C 1.981 179.544 177.584 -0.035 0.000 1.193 229 A CA 2.013 53.909 52.037 -0.236 0.000 0.629 229 A CB -0.822 17.999 19.000 -0.298 0.000 0.826 229 A HN 0.614 nan 8.150 nan 0.000 0.447 230 Q N -0.732 119.043 119.800 -0.041 0.000 2.030 230 Q HA -0.133 4.205 4.340 -0.003 0.000 0.204 230 Q C 2.435 178.455 176.000 0.033 0.000 0.986 230 Q CA 1.671 57.481 55.803 0.012 0.000 0.843 230 Q CB -0.472 28.267 28.738 0.001 0.000 0.904 230 Q HN 0.684 nan 8.270 nan 0.000 0.420 231 A N 1.181 124.006 122.820 0.009 0.000 1.978 231 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 231 A C 1.953 179.582 177.584 0.074 0.000 1.170 231 A CA 1.231 53.308 52.037 0.067 0.000 0.636 231 A CB -0.352 18.728 19.000 0.134 0.000 0.810 231 A HN 0.175 nan 8.150 nan 0.000 0.448 232 R N -1.678 118.820 120.500 -0.003 0.000 2.236 232 R HA 0.049 4.388 4.340 -0.003 0.000 0.208 232 R C 1.358 177.701 176.300 0.073 0.000 1.036 232 R CA 0.922 57.050 56.100 0.047 0.000 1.001 232 R CB -0.177 30.138 30.300 0.025 0.000 0.896 232 R HN 0.814 nan 8.270 nan 0.000 0.464 233 G N -0.493 108.357 108.800 0.085 0.000 2.183 233 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.168 233 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.168 233 G C -0.279 174.608 174.900 -0.023 0.000 1.008 233 G CA -0.608 44.497 45.100 0.008 0.000 0.677 233 G HN 0.185 nan 8.290 nan 0.000 0.498 234 Y N 1.448 121.717 120.300 -0.052 0.000 2.379 234 Y HA 0.456 5.004 4.550 -0.003 0.000 0.337 234 Y C 1.270 177.134 175.900 -0.061 0.000 1.238 234 Y CA 0.416 58.481 58.100 -0.059 0.000 1.405 234 Y CB 0.583 38.998 38.460 -0.075 0.000 1.310 234 Y HN 0.205 nan 8.280 nan 0.000 0.569 235 Q N 2.830 122.690 119.800 0.099 0.000 2.340 235 Q HA 0.386 4.724 4.340 -0.003 0.000 0.259 235 Q C -1.454 174.550 176.000 0.006 0.000 0.964 235 Q CA -0.771 55.050 55.803 0.029 0.000 0.900 235 Q CB 1.175 29.915 28.738 0.003 0.000 1.228 235 Q HN 0.397 nan 8.270 nan 0.000 0.449 236 L N 2.946 124.147 121.223 -0.037 0.000 2.289 236 L HA 0.464 4.802 4.340 -0.003 0.000 0.285 236 L C -0.610 176.192 176.870 -0.113 0.000 1.049 236 L CA -0.360 54.413 54.840 -0.111 0.000 0.804 236 L CB 1.720 43.695 42.059 -0.140 0.000 1.195 236 L HN 0.369 nan 8.230 nan 0.000 0.428 237 V N 2.039 121.847 119.914 -0.176 0.000 2.709 237 V HA 0.435 4.553 4.120 -0.003 0.000 0.308 237 V C 0.069 175.991 176.094 -0.286 0.000 1.062 237 V CA -0.300 61.919 62.300 -0.135 0.000 0.901 237 V CB 2.068 33.867 31.823 -0.041 0.000 1.003 237 V HN 0.825 nan 8.190 nan 0.000 0.425 238 S N 2.062 117.683 115.700 -0.132 0.000 2.666 238 S HA 0.270 4.738 4.470 -0.003 0.000 0.239 238 S C -0.249 174.472 174.600 0.202 0.000 1.031 238 S CA -0.296 57.826 58.200 -0.131 0.000 1.015 238 S CB 0.139 63.281 63.200 -0.097 0.000 0.981 238 S HN 1.018 nan 8.310 nan 0.000 0.547 239 D N -0.669 119.921 120.400 0.317 0.000 2.615 239 D HA 0.675 5.314 4.640 -0.003 0.000 0.267 239 D C 0.715 177.137 176.300 0.203 0.000 1.236 239 D CA -0.444 53.725 54.000 0.282 0.000 0.839 239 D CB 0.567 41.437 40.800 0.117 0.000 1.380 239 D HN -0.129 nan 8.370 nan 0.000 0.433 240 A N 0.497 123.332 122.820 0.026 0.000 1.877 240 A HA 0.124 4.442 4.320 -0.003 0.000 0.216 240 A C 2.190 179.775 177.584 0.001 0.000 1.186 240 A CA 2.680 54.688 52.037 -0.049 0.000 0.620 240 A CB -1.434 17.508 19.000 -0.097 0.000 0.822 240 A HN 0.802 nan 8.150 nan 0.000 0.443 241 A N 0.470 123.297 122.820 0.012 0.000 1.851 241 A HA -0.167 4.151 4.320 -0.003 0.000 0.216 241 A C 2.520 180.118 177.584 0.023 0.000 1.195 241 A CA 2.804 54.848 52.037 0.011 0.000 0.622 241 A CB -1.235 17.772 19.000 0.011 0.000 0.831 241 A HN 1.003 nan 8.150 nan 0.000 0.444 242 S N -0.231 115.494 115.700 0.042 0.000 2.399 242 S HA -0.157 4.311 4.470 -0.003 0.000 0.231 242 S C 1.782 176.413 174.600 0.051 0.000 1.022 242 S CA 1.430 59.654 58.200 0.040 0.000 0.983 242 S CB -0.639 62.583 63.200 0.037 0.000 0.803 242 S HN 0.484 nan 8.310 nan 0.000 0.480 243 L N 2.790 124.066 121.223 0.087 0.000 2.093 243 L HA 0.009 4.347 4.340 -0.003 0.000 0.208 243 L C 1.773 178.661 176.870 0.030 0.000 1.085 243 L CA 1.712 56.608 54.840 0.092 0.000 0.755 243 L CB -1.006 41.134 42.059 0.135 0.000 0.904 243 L HN 0.169 nan 8.230 nan 0.000 0.435 244 N N -0.685 118.021 118.700 0.010 0.000 2.244 244 N HA -0.109 4.629 4.740 -0.003 0.000 0.183 244 N C 1.780 177.288 175.510 -0.004 0.000 1.016 244 N CA 1.353 54.399 53.050 -0.007 0.000 0.866 244 N CB -0.282 38.196 38.487 -0.014 0.000 0.980 244 N HN 0.371 nan 8.380 nan 0.000 0.430 245 S N 0.564 116.266 115.700 0.003 0.000 2.419 245 S HA -0.019 4.449 4.470 -0.003 0.000 0.233 245 S C 1.015 175.613 174.600 -0.003 0.000 1.016 245 S CA 0.178 58.378 58.200 0.001 0.000 0.974 245 S CB -0.035 63.167 63.200 0.004 0.000 0.786 245 S HN 0.046 nan 8.310 nan 0.000 0.492 246 V N 3.325 123.238 119.914 -0.001 0.000 2.540 246 V HA 0.051 4.169 4.120 -0.003 0.000 0.297 246 V C 1.500 177.584 176.094 -0.016 0.000 1.024 246 V CA 0.895 63.191 62.300 -0.007 0.000 1.105 246 V CB 0.653 32.474 31.823 -0.003 0.000 0.938 246 V HN 0.592 nan 8.190 nan 0.000 0.482 247 T N 0.983 115.525 114.554 -0.018 0.000 2.978 247 T HA 0.302 4.651 4.350 -0.003 0.000 0.248 247 T C 0.342 175.025 174.700 -0.028 0.000 1.018 247 T CA -0.148 61.938 62.100 -0.022 0.000 1.026 247 T CB 0.373 69.232 68.868 -0.016 0.000 1.032 247 T HN 0.640 nan 8.240 nan 0.000 0.485 248 E N 0.426 120.609 120.200 -0.028 0.000 2.314 248 E HA 0.713 5.061 4.350 -0.003 0.000 0.272 248 E C -1.640 174.936 176.600 -0.039 0.000 0.884 248 E CA -1.177 55.203 56.400 -0.034 0.000 0.753 248 E CB 2.453 32.137 29.700 -0.028 0.000 1.213 248 E HN 0.343 nan 8.360 nan 0.000 0.432 249 A N 2.854 125.646 122.820 -0.047 0.000 2.442 249 A HA 0.639 4.957 4.320 -0.003 0.000 0.284 249 A C -1.159 176.392 177.584 -0.055 0.000 1.058 249 A CA -0.766 51.240 52.037 -0.052 0.000 0.738 249 A CB 0.460 19.428 19.000 -0.053 0.000 1.242 249 A HN 0.726 nan 8.150 nan 0.000 0.421 250 N N 0.733 119.395 118.700 -0.064 0.000 3.344 250 N HA 0.308 5.046 4.740 -0.003 0.000 0.296 250 N C 0.287 175.746 175.510 -0.085 0.000 1.571 250 N CA -0.723 52.292 53.050 -0.058 0.000 0.844 250 N CB 0.380 38.842 38.487 -0.042 0.000 1.718 250 N HN 0.145 nan 8.380 nan 0.000 0.589 251 Q N -0.591 119.170 119.800 -0.065 0.000 2.224 251 Q HA -0.020 4.318 4.340 -0.003 0.000 0.203 251 Q C 0.851 176.788 176.000 -0.105 0.000 0.970 251 Q CA 1.469 57.224 55.803 -0.081 0.000 0.865 251 Q CB -0.131 28.583 28.738 -0.041 0.000 0.922 251 Q HN 0.578 nan 8.270 nan 0.000 0.445 252 Q N 0.008 119.758 119.800 -0.083 0.000 2.250 252 Q HA 0.055 4.393 4.340 -0.003 0.000 0.200 252 Q C 0.340 176.278 176.000 -0.104 0.000 0.941 252 Q CA 0.733 56.491 55.803 -0.076 0.000 0.872 252 Q CB 0.436 29.148 28.738 -0.044 0.000 0.965 252 Q HN 0.196 nan 8.270 nan 0.000 0.480 253 K N 1.438 121.770 120.400 -0.114 0.000 2.954 253 K HA 0.281 4.599 4.320 -0.003 0.000 0.171 253 K C -2.598 173.912 176.600 -0.151 0.000 1.079 253 K CA -1.418 54.799 56.287 -0.117 0.000 0.908 253 K CB 1.788 34.248 32.500 -0.066 0.000 1.142 253 K HN 0.019 nan 8.250 nan 0.000 0.613 254 P HA 0.005 nan 4.420 nan 0.000 0.271 254 P C -0.570 176.663 177.300 -0.111 0.000 1.216 254 P CA -0.595 62.338 63.100 -0.279 0.000 0.776 254 P CB 0.952 32.270 31.700 -0.636 0.000 0.881 255 L N 4.601 125.822 121.223 -0.004 0.000 2.312 255 L HA 0.467 4.805 4.340 -0.003 0.000 0.281 255 L C -0.681 176.256 176.870 0.111 0.000 1.070 255 L CA -0.484 54.385 54.840 0.048 0.000 0.805 255 L CB 0.508 42.573 42.059 0.010 0.000 1.174 255 L HN 0.241 nan 8.230 nan 0.000 0.434 256 L N 4.910 126.164 121.223 0.051 0.000 2.471 256 L HA 0.691 5.029 4.340 -0.003 0.000 0.263 256 L C -0.316 176.409 176.870 -0.241 0.000 0.985 256 L CA 0.013 54.812 54.840 -0.068 0.000 0.868 256 L CB 1.359 43.341 42.059 -0.127 0.000 1.203 256 L HN 0.668 nan 8.230 nan 0.000 0.429 257 G N 5.686 114.308 108.800 -0.296 0.000 2.356 257 G HA2 0.534 4.492 3.960 -0.003 0.000 0.312 257 G HA3 0.534 4.492 3.960 -0.003 0.000 0.312 257 G C -0.816 173.497 174.900 -0.979 0.000 1.096 257 G CA -0.393 44.291 45.100 -0.693 0.000 0.950 257 G HN 0.519 nan 8.290 nan 0.000 0.428 258 L N 3.450 124.079 121.223 -0.990 0.000 2.335 258 L HA 0.312 4.650 4.340 -0.003 0.000 0.268 258 L C -0.032 176.436 176.870 -0.670 0.000 1.037 258 L CA -0.648 53.774 54.840 -0.697 0.000 0.895 258 L CB 0.680 42.395 42.059 -0.573 0.000 1.266 258 L HN 0.560 nan 8.230 nan 0.000 0.439 259 F N 1.349 121.254 119.950 -0.075 0.000 2.732 259 F HA 0.438 4.963 4.527 -0.003 0.000 0.303 259 F C 1.108 176.887 175.800 -0.034 0.000 1.110 259 F CA -0.258 57.711 58.000 -0.051 0.000 1.355 259 F CB 0.182 39.156 39.000 -0.042 0.000 1.081 259 F HN 0.422 nan 8.300 nan 0.000 0.565 260 A N -0.677 122.185 122.820 0.069 0.000 2.608 260 A HA 0.433 4.752 4.320 -0.003 0.000 0.292 260 A C -0.257 177.346 177.584 0.032 0.000 1.066 260 A CA -0.671 51.401 52.037 0.059 0.000 0.676 260 A CB 0.293 19.342 19.000 0.082 0.000 1.277 260 A HN 0.007 nan 8.150 nan 0.000 0.413 261 D N 0.101 120.524 120.400 0.038 0.000 2.144 261 D HA 0.224 4.862 4.640 -0.003 0.000 0.200 261 D C 1.394 177.735 176.300 0.068 0.000 0.978 261 D CA 2.621 56.648 54.000 0.045 0.000 0.833 261 D CB 0.282 41.104 40.800 0.037 0.000 0.961 261 D HN 0.720 nan 8.370 nan 0.000 0.470 262 G N -1.069 107.770 108.800 0.066 0.000 3.364 262 G HA2 0.156 4.114 3.960 -0.003 0.000 0.191 262 G HA3 0.156 4.114 3.960 -0.003 0.000 0.191 262 G C -0.297 174.651 174.900 0.079 0.000 1.352 262 G CA -0.470 44.679 45.100 0.081 0.000 0.758 262 G HN -0.048 nan 8.290 nan 0.000 0.730 263 N N 0.875 119.617 118.700 0.070 0.000 2.530 263 N HA 0.329 5.067 4.740 -0.003 0.000 0.277 263 N C 0.210 175.754 175.510 0.057 0.000 1.168 263 N CA -0.042 53.047 53.050 0.065 0.000 0.979 263 N CB 1.236 39.758 38.487 0.057 0.000 1.141 263 N HN 0.284 nan 8.380 nan 0.000 0.459 264 M N 1.815 121.449 119.600 0.058 0.000 2.232 264 M HA 0.164 4.642 4.480 -0.003 0.000 0.321 264 M C -1.772 174.544 176.300 0.027 0.000 1.101 264 M CA -1.103 54.228 55.300 0.051 0.000 1.181 264 M CB -0.073 32.557 32.600 0.051 0.000 1.432 264 M HN 0.247 nan 8.290 nan 0.000 0.457 265 P HA 0.088 nan 4.420 nan 0.000 0.268 265 P C -0.706 176.594 177.300 0.000 0.000 1.205 265 P CA -0.189 62.920 63.100 0.014 0.000 0.771 265 P CB 0.292 32.002 31.700 0.016 0.000 0.858 266 V N 4.460 124.378 119.914 0.007 0.000 2.843 266 V HA 0.027 4.145 4.120 -0.003 0.000 0.305 266 V C 2.344 178.443 176.094 0.008 0.000 1.065 266 V CA 0.126 62.424 62.300 -0.003 0.000 1.116 266 V CB 0.351 32.185 31.823 0.018 0.000 0.968 266 V HN 0.655 nan 8.190 nan 0.000 0.487 267 R N 2.212 122.687 120.500 -0.043 0.000 2.062 267 R HA -0.040 4.298 4.340 -0.003 0.000 0.229 267 R C -0.236 176.199 176.300 0.226 0.000 1.128 267 R CA 1.044 57.124 56.100 -0.034 0.000 0.960 267 R CB 0.200 30.316 30.300 -0.307 0.000 0.855 267 R HN 0.620 nan 8.270 nan 0.000 0.432 268 W N 0.853 122.145 121.300 -0.013 0.000 2.632 268 W HA 0.445 5.103 4.660 -0.003 0.000 0.328 268 W C -0.725 175.781 176.519 -0.021 0.000 1.044 268 W CA -0.991 56.345 57.345 -0.014 0.000 1.225 268 W CB 0.773 30.216 29.460 -0.028 0.000 1.396 268 W HN -0.041 nan 8.180 nan 0.000 0.499 269 L N 2.468 123.813 121.223 0.202 0.000 2.344 269 L HA 0.990 5.328 4.340 -0.003 0.000 0.272 269 L C 0.707 177.614 176.870 0.060 0.000 1.035 269 L CA -0.674 54.226 54.840 0.101 0.000 0.807 269 L CB 1.517 43.613 42.059 0.062 0.000 1.237 269 L HN 0.538 nan 8.230 nan 0.000 0.442 270 G N 1.093 109.917 108.800 0.039 0.000 2.489 270 G HA2 0.450 4.409 3.960 -0.003 0.000 0.291 270 G HA3 0.450 4.409 3.960 -0.003 0.000 0.291 270 G C -3.160 171.749 174.900 0.015 0.000 1.487 270 G CA -0.603 44.508 45.100 0.017 0.000 0.795 270 G HN 0.307 nan 8.290 nan 0.000 0.513 271 P HA 0.255 nan 4.420 nan 0.000 0.274 271 P C -0.404 176.900 177.300 0.006 0.000 1.237 271 P CA -0.311 62.795 63.100 0.011 0.000 0.793 271 P CB 1.346 33.055 31.700 0.016 0.000 0.977 272 K N 1.033 121.431 120.400 -0.003 0.000 2.295 272 K HA 0.392 4.710 4.320 -0.003 0.000 0.270 272 K C 0.041 176.640 176.600 -0.002 0.000 1.011 272 K CA -0.552 55.720 56.287 -0.025 0.000 0.953 272 K CB 0.325 32.808 32.500 -0.029 0.000 0.956 272 K HN 0.538 nan 8.250 nan 0.000 0.477 273 A N 2.333 125.142 122.820 -0.019 0.000 2.445 273 A HA 0.244 4.563 4.320 -0.003 0.000 0.242 273 A C 0.092 177.715 177.584 0.064 0.000 1.075 273 A CA 0.091 52.164 52.037 0.061 0.000 0.777 273 A CB 0.754 19.837 19.000 0.137 0.000 1.013 273 A HN 0.780 nan 8.150 nan 0.000 0.493 274 T N -0.502 114.112 114.554 0.100 0.000 2.838 274 T HA 0.460 4.808 4.350 -0.003 0.000 0.292 274 T C -1.181 173.616 174.700 0.162 0.000 1.113 274 T CA -0.395 61.775 62.100 0.116 0.000 1.008 274 T CB 0.734 69.658 68.868 0.094 0.000 1.259 274 T HN 0.605 nan 8.240 nan 0.000 0.520 275 Y N 2.686 123.012 120.300 0.044 0.000 2.569 275 Y HA 0.224 4.772 4.550 -0.003 0.000 0.332 275 Y C 0.938 176.895 175.900 0.094 0.000 1.120 275 Y CA 0.822 58.935 58.100 0.021 0.000 1.416 275 Y CB -0.383 38.032 38.460 -0.076 0.000 1.210 275 Y HN 0.942 nan 8.280 nan 0.000 0.528 276 H N 1.860 120.623 119.070 -0.513 0.000 2.921 276 H HA -0.197 4.357 4.556 -0.003 0.000 0.281 276 H C 1.569 176.819 175.328 -0.129 0.000 1.165 276 H CA 0.554 56.375 56.048 -0.379 0.000 1.151 276 H CB -1.447 28.049 29.762 -0.444 0.000 1.311 276 H HN 0.871 nan 8.280 nan 0.000 0.361 277 G N 0.590 109.425 108.800 0.057 0.000 2.479 277 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.220 277 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.220 277 G C 1.659 176.578 174.900 0.032 0.000 1.115 277 G CA 0.787 45.920 45.100 0.056 0.000 0.757 277 G HN 0.685 nan 8.290 nan 0.000 0.560 278 N N 0.559 119.265 118.700 0.010 0.000 2.457 278 N HA 0.018 4.757 4.740 -0.003 0.000 0.180 278 N C 1.860 177.353 175.510 -0.028 0.000 1.050 278 N CA 0.624 53.670 53.050 -0.006 0.000 0.906 278 N CB -0.096 38.380 38.487 -0.019 0.000 0.968 278 N HN 0.438 nan 8.380 nan 0.000 0.445 279 I N 0.469 121.011 120.570 -0.046 0.000 2.729 279 I HA -0.033 4.135 4.170 -0.003 0.000 0.256 279 I C 1.230 177.340 176.117 -0.012 0.000 1.115 279 I CA 0.517 61.782 61.300 -0.058 0.000 1.446 279 I CB 0.008 37.925 38.000 -0.138 0.000 1.176 279 I HN -0.154 nan 8.210 nan 0.000 0.446 280 D N 1.098 121.509 120.400 0.018 0.000 2.137 280 D HA -0.001 4.637 4.640 -0.003 0.000 0.202 280 D C 0.788 177.106 176.300 0.029 0.000 0.970 280 D CA 1.086 55.107 54.000 0.036 0.000 0.837 280 D CB 0.074 40.914 40.800 0.068 0.000 0.981 280 D HN 0.121 nan 8.370 nan 0.000 0.475 281 K N 1.060 121.478 120.400 0.030 0.000 2.095 281 K HA 0.454 4.772 4.320 -0.003 0.000 0.252 281 K C -2.298 174.314 176.600 0.020 0.000 0.977 281 K CA -1.773 54.531 56.287 0.027 0.000 0.900 281 K CB 0.531 33.052 32.500 0.034 0.000 1.060 281 K HN -0.082 nan 8.250 nan 0.000 0.449 282 P HA 0.143 nan 4.420 nan 0.000 0.276 282 P C -0.966 176.346 177.300 0.019 0.000 1.261 282 P CA -0.516 62.593 63.100 0.014 0.000 0.800 282 P CB 0.436 32.143 31.700 0.012 0.000 1.066 283 A N 0.943 123.774 122.820 0.019 0.000 2.477 283 A HA 0.303 4.621 4.320 -0.003 0.000 0.246 283 A C 0.018 177.623 177.584 0.034 0.000 1.078 283 A CA -0.071 51.983 52.037 0.029 0.000 0.770 283 A CB -0.401 18.614 19.000 0.025 0.000 1.011 283 A HN 0.352 nan 8.150 nan 0.000 0.494 284 V N 2.392 122.336 119.914 0.050 0.000 2.644 284 V HA 0.467 4.585 4.120 -0.003 0.000 0.295 284 V C 0.539 176.681 176.094 0.079 0.000 1.053 284 V CA -0.123 62.206 62.300 0.048 0.000 0.987 284 V CB 1.744 33.591 31.823 0.040 0.000 1.006 284 V HN 0.931 nan 8.190 nan 0.000 0.472 285 T N 3.233 117.815 114.554 0.047 0.000 2.809 285 T HA 0.299 4.647 4.350 -0.003 0.000 0.284 285 T C -0.234 174.459 174.700 -0.012 0.000 0.992 285 T CA -0.295 61.842 62.100 0.062 0.000 0.957 285 T CB 0.727 69.594 68.868 -0.002 0.000 0.942 285 T HN 0.759 nan 8.240 nan 0.000 0.439 286 c N 2.746 121.316 118.600 -0.049 0.000 2.652 286 c HA 0.606 5.174 4.570 -0.003 0.000 0.412 286 c C 1.291 175.175 174.090 -0.344 0.000 1.294 286 c CA -0.453 55.733 56.329 -0.238 0.000 2.127 286 c CB -0.030 42.203 42.510 -0.460 0.000 2.691 286 c HN 0.878 nan 8.230 nan 0.000 0.615 287 T N 2.827 117.232 114.554 -0.248 0.000 2.841 287 T HA 0.478 4.827 4.350 -0.003 0.000 0.283 287 T C -2.814 171.810 174.700 -0.127 0.000 1.000 287 T CA -1.503 60.477 62.100 -0.200 0.000 0.977 287 T CB 1.212 70.030 68.868 -0.083 0.000 0.979 287 T HN 0.400 nan 8.240 nan 0.000 0.446 288 P HA 0.119 nan 4.420 nan 0.000 0.266 288 P C -0.732 176.637 177.300 0.115 0.000 1.195 288 P CA -0.193 62.985 63.100 0.129 0.000 0.768 288 P CB 0.316 32.076 31.700 0.100 0.000 0.838 289 N N 4.172 122.969 118.700 0.161 0.000 2.430 289 N HA 0.127 4.865 4.740 -0.003 0.000 0.265 289 N C -1.812 173.740 175.510 0.070 0.000 1.100 289 N CA -2.161 50.949 53.050 0.100 0.000 0.961 289 N CB 0.292 38.839 38.487 0.100 0.000 1.075 289 N HN 0.148 nan 8.380 nan 0.000 0.478 290 P HA -0.047 nan 4.420 nan 0.000 0.219 290 P C 0.274 177.592 177.300 0.030 0.000 1.150 290 P CA 1.246 64.367 63.100 0.035 0.000 0.814 290 P CB 0.253 31.968 31.700 0.025 0.000 0.787 291 Q N -0.370 119.448 119.800 0.030 0.000 2.415 291 Q HA 0.005 4.344 4.340 -0.003 0.000 0.206 291 Q C 1.856 177.869 176.000 0.022 0.000 0.946 291 Q CA 0.047 55.865 55.803 0.024 0.000 0.951 291 Q CB -0.307 28.445 28.738 0.024 0.000 1.026 291 Q HN 0.417 nan 8.270 nan 0.000 0.510 292 R N 0.255 120.771 120.500 0.025 0.000 2.189 292 R HA -0.040 4.298 4.340 -0.003 0.000 0.223 292 R C 0.266 176.565 176.300 -0.001 0.000 1.092 292 R CA 0.370 56.479 56.100 0.014 0.000 0.989 292 R CB -0.329 29.983 30.300 0.020 0.000 0.876 292 R HN 0.047 nan 8.270 nan 0.000 0.457 293 N N 0.710 119.413 118.700 0.005 0.000 4.188 293 N HA -0.192 4.546 4.740 -0.003 0.000 0.325 293 N C -0.616 174.883 175.510 -0.018 0.000 2.031 293 N CA 1.107 54.155 53.050 -0.003 0.000 3.095 293 N CB -0.274 38.214 38.487 0.001 0.000 0.283 293 N HN 0.383 nan 8.380 nan 0.000 0.862 294 D N 0.197 120.589 120.400 -0.014 0.000 2.355 294 D HA 0.179 4.817 4.640 -0.003 0.000 0.218 294 D C 1.387 177.669 176.300 -0.030 0.000 1.004 294 D CA 0.933 54.920 54.000 -0.022 0.000 0.880 294 D CB 0.242 41.035 40.800 -0.012 0.000 0.911 294 D HN 0.417 nan 8.370 nan 0.000 0.528 295 S N -1.019 114.668 115.700 -0.022 0.000 2.478 295 S HA 0.092 4.560 4.470 -0.003 0.000 0.222 295 S C 0.400 174.975 174.600 -0.041 0.000 1.008 295 S CA -0.057 58.133 58.200 -0.016 0.000 0.928 295 S CB 0.520 63.724 63.200 0.007 0.000 0.781 295 S HN -0.022 nan 8.310 nan 0.000 0.518 296 V N 4.889 124.763 119.914 -0.066 0.000 2.383 296 V HA 0.344 4.462 4.120 -0.003 0.000 0.275 296 V C -2.225 173.739 176.094 -0.217 0.000 1.036 296 V CA -2.144 60.079 62.300 -0.129 0.000 0.889 296 V CB 1.185 32.966 31.823 -0.071 0.000 0.985 296 V HN 0.187 nan 8.190 nan 0.000 0.459 297 P HA 0.191 nan 4.420 nan 0.000 0.275 297 P C -0.066 177.053 177.300 -0.301 0.000 1.228 297 P CA -0.002 62.868 63.100 -0.383 0.000 0.786 297 P CB 0.830 32.170 31.700 -0.601 0.000 0.927 298 T N -0.447 113.985 114.554 -0.204 0.000 2.874 298 T HA 0.144 4.492 4.350 -0.003 0.000 0.281 298 T C 1.290 175.898 174.700 -0.154 0.000 0.994 298 T CA -0.724 61.282 62.100 -0.156 0.000 1.015 298 T CB 0.470 69.269 68.868 -0.115 0.000 1.028 298 T HN 0.178 nan 8.240 nan 0.000 0.523 299 L N 1.742 122.889 121.223 -0.128 0.000 2.081 299 L HA 0.027 4.365 4.340 -0.003 0.000 0.212 299 L C 2.744 179.549 176.870 -0.109 0.000 1.080 299 L CA 2.460 57.233 54.840 -0.112 0.000 0.754 299 L CB -1.369 40.627 42.059 -0.106 0.000 0.893 299 L HN 0.950 nan 8.230 nan 0.000 0.433 300 A N -1.241 121.515 122.820 -0.108 0.000 1.877 300 A HA -0.263 4.055 4.320 -0.003 0.000 0.216 300 A C 2.179 179.706 177.584 -0.094 0.000 1.186 300 A CA 1.851 53.831 52.037 -0.095 0.000 0.620 300 A CB -0.567 18.382 19.000 -0.084 0.000 0.822 300 A HN 0.652 nan 8.150 nan 0.000 0.443 301 Q N -1.006 118.730 119.800 -0.107 0.000 2.084 301 Q HA -0.105 4.234 4.340 -0.003 0.000 0.202 301 Q C 2.206 178.136 176.000 -0.117 0.000 0.978 301 Q CA 1.646 57.383 55.803 -0.110 0.000 0.844 301 Q CB -0.279 28.380 28.738 -0.132 0.000 0.898 301 Q HN 0.705 nan 8.270 nan 0.000 0.426 302 M N -0.189 119.332 119.600 -0.133 0.000 2.175 302 M HA -0.139 4.339 4.480 -0.003 0.000 0.264 302 M C 2.099 178.346 176.300 -0.088 0.000 1.063 302 M CA 1.312 56.548 55.300 -0.106 0.000 1.119 302 M CB -0.215 32.330 32.600 -0.093 0.000 1.377 302 M HN 0.171 nan 8.290 nan 0.000 0.415 303 T N -0.231 114.267 114.554 -0.094 0.000 2.788 303 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 303 T C 1.268 175.897 174.700 -0.118 0.000 1.044 303 T CA 1.697 63.737 62.100 -0.099 0.000 1.139 303 T CB -0.352 68.462 68.868 -0.091 0.000 0.867 303 T HN 0.373 nan 8.240 nan 0.000 0.454 304 D N 0.402 120.740 120.400 -0.103 0.000 2.097 304 D HA -0.059 4.579 4.640 -0.003 0.000 0.197 304 D C 2.193 178.421 176.300 -0.120 0.000 0.984 304 D CA 0.901 54.841 54.000 -0.101 0.000 0.826 304 D CB -0.018 40.738 40.800 -0.072 0.000 0.973 304 D HN 0.062 nan 8.370 nan 0.000 0.460 305 K N 0.343 120.680 120.400 -0.104 0.000 2.057 305 K HA 0.033 4.351 4.320 -0.003 0.000 0.207 305 K C 1.749 178.269 176.600 -0.134 0.000 1.049 305 K CA 1.370 57.598 56.287 -0.098 0.000 0.931 305 K CB -0.598 31.862 32.500 -0.066 0.000 0.714 305 K HN 0.104 nan 8.250 nan 0.000 0.440 306 A N 0.441 123.174 122.820 -0.145 0.000 1.902 306 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 306 A C 2.254 179.633 177.584 -0.341 0.000 1.181 306 A CA 1.633 53.557 52.037 -0.188 0.000 0.623 306 A CB -0.623 18.291 19.000 -0.142 0.000 0.818 306 A HN 0.324 nan 8.150 nan 0.000 0.443 307 I N -0.530 119.815 120.570 -0.375 0.000 2.315 307 I HA -0.244 3.924 4.170 -0.003 0.000 0.248 307 I C 2.545 178.355 176.117 -0.511 0.000 1.117 307 I CA 1.627 62.563 61.300 -0.607 0.000 1.404 307 I CB -0.288 37.366 38.000 -0.575 0.000 1.071 307 I HN 0.563 nan 8.210 nan 0.000 0.419 308 E N 1.566 121.591 120.200 -0.292 0.000 2.038 308 E HA -0.246 4.102 4.350 -0.003 0.000 0.195 308 E C 2.318 178.802 176.600 -0.194 0.000 1.000 308 E CA 1.599 57.889 56.400 -0.184 0.000 0.803 308 E CB -0.083 29.549 29.700 -0.114 0.000 0.750 308 E HN 0.455 nan 8.360 nan 0.000 0.448 309 L N 0.166 121.265 121.223 -0.206 0.000 2.027 309 L HA -0.172 4.166 4.340 -0.003 0.000 0.206 309 L C 2.641 179.372 176.870 -0.231 0.000 1.074 309 L CA 0.386 55.121 54.840 -0.174 0.000 0.745 309 L CB -0.421 41.557 42.059 -0.135 0.000 0.898 309 L HN 0.213 nan 8.230 nan 0.000 0.433 310 L N -0.415 120.572 121.223 -0.393 0.000 2.131 310 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 310 L C 2.741 179.322 176.870 -0.482 0.000 1.092 310 L CA 1.371 55.900 54.840 -0.518 0.000 0.759 310 L CB -1.141 40.348 42.059 -0.948 0.000 0.903 310 L HN 0.131 nan 8.230 nan 0.000 0.435 311 S N -0.558 114.842 115.700 -0.501 0.000 2.387 311 S HA -0.243 4.225 4.470 -0.003 0.000 0.230 311 S C 1.865 176.468 174.600 0.005 0.000 1.035 311 S CA 1.333 59.438 58.200 -0.159 0.000 1.014 311 S CB -0.110 63.032 63.200 -0.097 0.000 0.836 311 S HN 0.466 nan 8.310 nan 0.000 0.466 312 K N 1.207 121.583 120.400 -0.039 0.000 2.360 312 K HA -0.012 4.307 4.320 -0.003 0.000 0.201 312 K C 0.744 177.363 176.600 0.031 0.000 1.046 312 K CA 0.264 56.553 56.287 0.003 0.000 0.945 312 K CB -0.181 32.308 32.500 -0.018 0.000 0.750 312 K HN 0.216 nan 8.250 nan 0.000 0.464 313 N N 1.980 120.707 118.700 0.045 0.000 2.405 313 N HA -0.059 4.679 4.740 -0.003 0.000 0.260 313 N C 0.436 176.011 175.510 0.108 0.000 1.152 313 N CA 0.254 53.349 53.050 0.075 0.000 0.948 313 N CB 0.865 39.410 38.487 0.096 0.000 1.111 313 N HN 0.053 nan 8.380 nan 0.000 0.485 314 E N 3.765 124.013 120.200 0.080 0.000 2.118 314 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 314 E C 0.922 177.573 176.600 0.085 0.000 0.992 314 E CA 1.298 57.745 56.400 0.078 0.000 0.804 314 E CB 0.102 29.834 29.700 0.054 0.000 0.741 314 E HN 0.649 nan 8.360 nan 0.000 0.458 315 K N 0.094 120.544 120.400 0.082 0.000 2.365 315 K HA 0.054 4.372 4.320 -0.003 0.000 0.199 315 K C 0.929 177.586 176.600 0.095 0.000 1.045 315 K CA 0.610 56.942 56.287 0.075 0.000 0.962 315 K CB 0.174 32.711 32.500 0.062 0.000 0.759 315 K HN 0.199 nan 8.250 nan 0.000 0.469 316 G N 0.711 109.602 108.800 0.152 0.000 2.498 316 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.651 316 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.651 316 G C -1.039 174.039 174.900 0.296 0.000 1.284 316 G CA -0.574 44.640 45.100 0.189 0.000 0.950 316 G HN 0.194 nan 8.290 nan 0.000 0.511 317 F N -2.532 117.472 119.950 0.090 0.000 2.686 317 F HA 0.861 5.386 4.527 -0.003 0.000 0.311 317 F C -1.264 174.625 175.800 0.149 0.000 1.128 317 F CA -2.035 56.022 58.000 0.095 0.000 0.946 317 F CB 1.565 40.588 39.000 0.038 0.000 1.336 317 F HN 1.014 nan 8.300 nan 0.000 0.457 318 F N 3.367 123.437 119.950 0.200 0.000 2.518 318 F HA 0.802 5.327 4.527 -0.003 0.000 0.323 318 F C -2.163 173.768 175.800 0.219 0.000 1.129 318 F CA -1.174 56.882 58.000 0.093 0.000 0.920 318 F CB 1.754 40.786 39.000 0.053 0.000 1.160 318 F HN 0.705 nan 8.300 nan 0.000 0.440 319 L N 5.986 126.891 121.223 -0.530 0.000 2.409 319 L HA 0.507 4.846 4.340 -0.003 0.000 0.272 319 L C -1.356 175.119 176.870 -0.658 0.000 0.980 319 L CA -0.297 54.319 54.840 -0.373 0.000 0.826 319 L CB 1.960 44.012 42.059 -0.011 0.000 1.268 319 L HN 0.770 nan 8.230 nan 0.000 0.407 320 Q N 3.560 123.116 119.800 -0.407 0.000 2.316 320 Q HA 0.756 5.094 4.340 -0.003 0.000 0.264 320 Q C -1.888 174.056 176.000 -0.093 0.000 0.987 320 Q CA -0.706 54.961 55.803 -0.227 0.000 0.852 320 Q CB 1.943 30.700 28.738 0.032 0.000 1.287 320 Q HN 0.604 nan 8.270 nan 0.000 0.448 321 V N 3.580 123.438 119.914 -0.093 0.000 2.588 321 V HA 0.429 4.547 4.120 -0.003 0.000 0.304 321 V C -0.809 175.253 176.094 -0.053 0.000 1.042 321 V CA -0.724 61.537 62.300 -0.066 0.000 0.877 321 V CB 1.748 33.518 31.823 -0.088 0.000 0.996 321 V HN 0.823 nan 8.190 nan 0.000 0.425 322 E N 2.866 123.051 120.200 -0.025 0.000 2.185 322 E HA 0.536 4.884 4.350 -0.003 0.000 0.261 322 E C 0.011 176.590 176.600 -0.034 0.000 0.879 322 E CA -0.602 55.787 56.400 -0.018 0.000 0.756 322 E CB 1.801 31.521 29.700 0.033 0.000 1.152 322 E HN 0.877 nan 8.360 nan 0.000 0.416 323 G N 3.266 112.029 108.800 -0.063 0.000 2.770 323 G HA2 0.364 4.322 3.960 -0.003 0.000 0.307 323 G HA3 0.364 4.322 3.960 -0.003 0.000 0.307 323 G C 0.559 175.429 174.900 -0.051 0.000 0.863 323 G CA 0.314 45.367 45.100 -0.079 0.000 1.595 323 G HN 0.564 nan 8.290 nan 0.000 0.496 324 A N 2.282 125.089 122.820 -0.022 0.000 1.850 324 A HA 0.075 4.393 4.320 -0.003 0.000 0.212 324 A C 2.518 180.112 177.584 0.015 0.000 1.208 324 A CA 1.537 53.581 52.037 0.012 0.000 0.609 324 A CB -0.446 18.574 19.000 0.033 0.000 0.860 324 A HN 0.511 nan 8.150 nan 0.000 0.448 325 S N 0.610 116.309 115.700 -0.000 0.000 2.520 325 S HA -0.152 4.316 4.470 -0.003 0.000 0.249 325 S C 1.560 176.156 174.600 -0.008 0.000 0.983 325 S CA 1.209 59.411 58.200 0.004 0.000 0.958 325 S CB -0.800 62.395 63.200 -0.008 0.000 0.750 325 S HN 0.519 nan 8.310 nan 0.000 0.527 326 I N 2.481 123.036 120.570 -0.026 0.000 2.069 326 I HA -0.269 3.899 4.170 -0.003 0.000 0.237 326 I C 2.702 178.799 176.117 -0.034 0.000 1.053 326 I CA 1.919 63.195 61.300 -0.040 0.000 1.311 326 I CB -0.651 37.319 38.000 -0.050 0.000 1.030 326 I HN 0.387 nan 8.210 nan 0.000 0.398 327 D N 1.345 121.759 120.400 0.023 0.000 2.269 327 D HA -0.211 4.427 4.640 -0.003 0.000 0.208 327 D C 1.947 178.301 176.300 0.091 0.000 0.963 327 D CA 1.212 55.226 54.000 0.023 0.000 0.864 327 D CB -0.197 40.821 40.800 0.363 0.000 0.936 327 D HN 0.325 nan 8.370 nan 0.000 0.505 328 K N -0.406 120.081 120.400 0.145 0.000 2.057 328 K HA -0.100 4.218 4.320 -0.003 0.000 0.206 328 K C 2.208 178.851 176.600 0.072 0.000 1.050 328 K CA 0.898 57.284 56.287 0.165 0.000 0.935 328 K CB 0.190 32.750 32.500 0.100 0.000 0.715 328 K HN 0.026 nan 8.250 nan 0.000 0.439 329 Q N 0.543 120.343 119.800 0.000 0.000 2.230 329 Q HA -0.132 4.207 4.340 -0.003 0.000 0.202 329 Q C 1.580 177.513 176.000 -0.111 0.000 0.963 329 Q CA 0.974 56.751 55.803 -0.043 0.000 0.866 329 Q CB -0.081 28.638 28.738 -0.032 0.000 0.931 329 Q HN 0.417 nan 8.270 nan 0.000 0.452 330 D N -0.053 120.242 120.400 -0.175 0.000 2.123 330 D HA -0.155 4.483 4.640 -0.003 0.000 0.200 330 D C 1.635 177.732 176.300 -0.338 0.000 0.976 330 D CA 0.801 54.628 54.000 -0.288 0.000 0.831 330 D CB 0.255 40.665 40.800 -0.650 0.000 0.974 330 D HN 0.276 nan 8.370 nan 0.000 0.469 331 H N 0.386 119.313 119.070 -0.239 0.000 2.321 331 H HA 0.000 4.554 4.556 -0.003 0.000 0.300 331 H C 1.708 176.967 175.328 -0.115 0.000 1.087 331 H CA 1.419 57.430 56.048 -0.062 0.000 1.319 331 H CB -0.256 29.533 29.762 0.045 0.000 1.379 331 H HN 0.158 nan 8.280 nan 0.000 0.501 332 A N 0.748 123.568 122.820 -0.001 0.000 2.264 332 A HA 0.258 4.576 4.320 -0.003 0.000 0.207 332 A C 1.437 178.887 177.584 -0.224 0.000 1.196 332 A CA 0.814 52.806 52.037 -0.075 0.000 0.778 332 A CB -0.746 18.227 19.000 -0.044 0.000 0.779 332 A HN 0.480 nan 8.150 nan 0.000 0.483 333 A N -0.004 122.539 122.820 -0.462 0.000 2.511 333 A HA -0.196 4.122 4.320 -0.003 0.000 0.297 333 A C 0.294 177.520 177.584 -0.598 0.000 1.476 333 A CA 0.985 52.388 52.037 -1.056 0.000 0.757 333 A CB -2.070 16.417 19.000 -0.855 0.000 1.072 333 A HN 0.697 nan 8.150 nan 0.000 0.413 334 N N -0.206 118.295 118.700 -0.332 0.000 2.776 334 N HA 0.392 5.130 4.740 -0.003 0.000 0.245 334 N C -1.721 173.781 175.510 -0.013 0.000 1.121 334 N CA -1.899 51.082 53.050 -0.114 0.000 0.852 334 N CB 1.128 39.575 38.487 -0.068 0.000 1.142 334 N HN 0.065 nan 8.380 nan 0.000 0.514 335 P HA -0.160 nan 4.420 nan 0.000 0.217 335 P C 1.265 178.590 177.300 0.042 0.000 1.162 335 P CA 1.363 64.536 63.100 0.121 0.000 0.901 335 P CB 0.346 32.120 31.700 0.124 0.000 0.793 336 c N -1.313 117.303 118.600 0.026 0.000 2.413 336 c HA -0.063 4.505 4.570 -0.003 0.000 0.276 336 c C 2.951 177.130 174.090 0.149 0.000 1.248 336 c CA 1.528 57.905 56.329 0.080 0.000 1.742 336 c CB -2.054 40.494 42.510 0.063 0.000 2.017 336 c HN 0.338 nan 8.230 nan 0.000 0.481 337 G N -0.816 108.027 108.800 0.072 0.000 2.404 337 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.215 337 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.215 337 G C 1.532 176.419 174.900 -0.022 0.000 1.174 337 G CA 0.881 46.001 45.100 0.033 0.000 0.780 337 G HN 0.663 nan 8.290 nan 0.000 0.537 338 Q N -0.029 119.763 119.800 -0.013 0.000 2.002 338 Q HA -0.113 4.225 4.340 -0.003 0.000 0.204 338 Q C 2.590 178.557 176.000 -0.056 0.000 0.988 338 Q CA 1.566 57.352 55.803 -0.028 0.000 0.843 338 Q CB -0.269 28.478 28.738 0.015 0.000 0.908 338 Q HN 0.524 nan 8.270 nan 0.000 0.420 339 I N 0.389 120.944 120.570 -0.026 0.000 2.208 339 I HA -0.230 3.939 4.170 -0.003 0.000 0.245 339 I C 2.356 178.328 176.117 -0.241 0.000 1.097 339 I CA 1.181 62.458 61.300 -0.038 0.000 1.363 339 I CB -0.656 37.367 38.000 0.038 0.000 1.051 339 I HN 0.429 nan 8.210 nan 0.000 0.413 340 G N 0.196 108.771 108.800 -0.375 0.000 2.432 340 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.219 340 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.219 340 G C 1.509 176.054 174.900 -0.591 0.000 1.135 340 G CA 0.430 44.945 45.100 -0.974 0.000 0.767 340 G HN 0.275 nan 8.290 nan 0.000 0.550 341 E N 0.484 120.491 120.200 -0.322 0.000 2.208 341 E HA -0.044 4.304 4.350 -0.003 0.000 0.193 341 E C 2.628 179.079 176.600 -0.249 0.000 0.988 341 E CA 0.894 57.150 56.400 -0.241 0.000 0.828 341 E CB -0.542 29.071 29.700 -0.145 0.000 0.763 341 E HN 0.330 nan 8.360 nan 0.000 0.478 342 T N 0.546 114.947 114.554 -0.255 0.000 2.985 342 T HA -0.021 4.328 4.350 -0.003 0.000 0.266 342 T C 2.053 176.517 174.700 -0.393 0.000 1.076 342 T CA 0.539 62.469 62.100 -0.283 0.000 1.135 342 T CB 0.073 68.816 68.868 -0.208 0.000 0.890 342 T HN -0.032 nan 8.240 nan 0.000 0.480 343 V N 1.612 121.311 119.914 -0.359 0.000 2.379 343 V HA -0.117 4.001 4.120 -0.003 0.000 0.245 343 V C 2.408 178.328 176.094 -0.291 0.000 1.044 343 V CA 1.466 63.584 62.300 -0.304 0.000 1.036 343 V CB -0.445 31.193 31.823 -0.309 0.000 0.664 343 V HN 0.349 nan 8.190 nan 0.000 0.453 344 D N 0.043 120.259 120.400 -0.308 0.000 2.103 344 D HA -0.199 4.440 4.640 -0.003 0.000 0.190 344 D C 2.005 178.179 176.300 -0.211 0.000 0.997 344 D CA 1.534 55.392 54.000 -0.235 0.000 0.833 344 D CB -0.380 40.286 40.800 -0.223 0.000 0.961 344 D HN 0.277 nan 8.370 nan 0.000 0.447 345 L N 1.143 122.227 121.223 -0.232 0.000 2.013 345 L HA -0.228 4.110 4.340 -0.003 0.000 0.212 345 L C 1.849 178.572 176.870 -0.244 0.000 1.073 345 L CA 2.147 56.854 54.840 -0.221 0.000 0.753 345 L CB -0.907 41.011 42.059 -0.234 0.000 0.890 345 L HN 0.002 nan 8.230 nan 0.000 0.432 346 D N -0.957 119.243 120.400 -0.333 0.000 2.133 346 D HA -0.257 4.381 4.640 -0.003 0.000 0.195 346 D C 1.930 178.112 176.300 -0.196 0.000 0.997 346 D CA 1.844 55.640 54.000 -0.339 0.000 0.840 346 D CB -0.071 40.417 40.800 -0.520 0.000 0.947 346 D HN 0.601 nan 8.370 nan 0.000 0.452 347 E N -0.081 120.025 120.200 -0.157 0.000 2.077 347 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 347 E C 2.238 178.777 176.600 -0.101 0.000 0.989 347 E CA 0.955 57.293 56.400 -0.104 0.000 0.800 347 E CB -0.232 29.414 29.700 -0.090 0.000 0.746 347 E HN 0.426 nan 8.360 nan 0.000 0.452 348 A N 1.170 123.918 122.820 -0.119 0.000 1.877 348 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 348 A C 2.544 180.070 177.584 -0.097 0.000 1.186 348 A CA 1.237 53.211 52.037 -0.105 0.000 0.620 348 A CB -0.750 18.181 19.000 -0.115 0.000 0.822 348 A HN 0.120 nan 8.150 nan 0.000 0.443 349 V N 0.107 119.948 119.914 -0.121 0.000 2.469 349 V HA -0.335 3.783 4.120 -0.003 0.000 0.251 349 V C 2.630 178.672 176.094 -0.087 0.000 1.064 349 V CA 2.259 64.492 62.300 -0.112 0.000 1.066 349 V CB -0.943 30.791 31.823 -0.149 0.000 0.667 349 V HN 0.630 nan 8.190 nan 0.000 0.461 350 Q N -0.547 119.200 119.800 -0.088 0.000 2.050 350 Q HA -0.230 4.108 4.340 -0.003 0.000 0.202 350 Q C 2.552 178.532 176.000 -0.033 0.000 0.980 350 Q CA 1.567 57.331 55.803 -0.064 0.000 0.840 350 Q CB -0.208 28.496 28.738 -0.057 0.000 0.898 350 Q HN 0.413 nan 8.270 nan 0.000 0.424 351 R N 0.621 121.104 120.500 -0.030 0.000 2.083 351 R HA -0.134 4.204 4.340 -0.003 0.000 0.237 351 R C 2.063 178.386 176.300 0.039 0.000 1.137 351 R CA 1.638 57.736 56.100 -0.004 0.000 0.951 351 R CB -0.849 29.433 30.300 -0.030 0.000 0.851 351 R HN 0.325 nan 8.270 nan 0.000 0.434 352 A N -0.285 122.547 122.820 0.020 0.000 1.969 352 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 352 A C 1.924 179.583 177.584 0.126 0.000 1.169 352 A CA 1.027 53.110 52.037 0.077 0.000 0.635 352 A CB -0.363 18.649 19.000 0.020 0.000 0.810 352 A HN 0.210 nan 8.150 nan 0.000 0.445 353 L N -0.169 121.070 121.223 0.027 0.000 2.179 353 L HA -0.021 4.317 4.340 -0.003 0.000 0.208 353 L C 2.211 179.060 176.870 -0.035 0.000 1.096 353 L CA 1.652 56.463 54.840 -0.048 0.000 0.779 353 L CB -0.541 41.437 42.059 -0.135 0.000 0.922 353 L HN 0.477 nan 8.230 nan 0.000 0.443 354 E N -1.411 118.801 120.200 0.020 0.000 2.047 354 E HA -0.260 4.088 4.350 -0.003 0.000 0.191 354 E C 2.046 178.688 176.600 0.070 0.000 0.987 354 E CA 1.386 57.804 56.400 0.029 0.000 0.799 354 E CB -0.306 29.419 29.700 0.041 0.000 0.752 354 E HN 0.422 nan 8.360 nan 0.000 0.449 355 F N 1.852 121.813 119.950 0.018 0.000 2.069 355 F HA -0.213 4.313 4.527 -0.003 0.000 0.298 355 F C 2.236 178.081 175.800 0.075 0.000 1.113 355 F CA 1.657 59.688 58.000 0.051 0.000 1.214 355 F CB -0.421 38.623 39.000 0.073 0.000 0.978 355 F HN -0.056 nan 8.300 nan 0.000 0.474 356 A N 0.157 123.000 122.820 0.039 0.000 1.933 356 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 356 A C 2.319 179.912 177.584 0.014 0.000 1.175 356 A CA 1.922 53.957 52.037 -0.003 0.000 0.628 356 A CB -0.907 18.248 19.000 0.257 0.000 0.814 356 A HN 0.518 nan 8.150 nan 0.000 0.444 357 K N -0.228 120.192 120.400 0.034 0.000 2.057 357 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 357 K C 2.214 178.807 176.600 -0.012 0.000 1.049 357 K CA 1.798 58.121 56.287 0.060 0.000 0.931 357 K CB -0.158 32.321 32.500 -0.036 0.000 0.714 357 K HN 0.484 nan 8.250 nan 0.000 0.440 358 K N 0.479 120.825 120.400 -0.090 0.000 2.062 358 K HA -0.152 4.166 4.320 -0.003 0.000 0.205 358 K C 2.066 178.564 176.600 -0.169 0.000 1.051 358 K CA 1.261 57.483 56.287 -0.109 0.000 0.941 358 K CB 0.024 32.464 32.500 -0.101 0.000 0.719 358 K HN 0.060 nan 8.250 nan 0.000 0.440 359 E N 0.008 120.007 120.200 -0.335 0.000 2.107 359 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 359 E C 1.184 177.675 176.600 -0.181 0.000 0.982 359 E CA 1.300 57.492 56.400 -0.346 0.000 0.809 359 E CB 0.053 29.309 29.700 -0.741 0.000 0.756 359 E HN 0.603 nan 8.360 nan 0.000 0.459 360 G N 0.949 109.668 108.800 -0.134 0.000 2.212 360 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.266 360 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.266 360 G C 0.719 175.565 174.900 -0.090 0.000 0.978 360 G CA 0.626 45.677 45.100 -0.082 0.000 0.632 360 G HN 0.363 nan 8.290 nan 0.000 0.537 361 N N 0.326 118.973 118.700 -0.089 0.000 2.305 361 N HA 0.141 4.879 4.740 -0.003 0.000 0.248 361 N C -0.483 174.993 175.510 -0.057 0.000 1.290 361 N CA 0.275 53.285 53.050 -0.068 0.000 0.873 361 N CB 1.134 39.596 38.487 -0.042 0.000 1.261 361 N HN 0.295 nan 8.380 nan 0.000 0.504 362 T N 1.589 116.112 114.554 -0.052 0.000 2.797 362 T HA 0.337 4.686 4.350 -0.003 0.000 0.279 362 T C -0.324 174.375 174.700 -0.001 0.000 0.991 362 T CA -0.431 61.663 62.100 -0.010 0.000 0.979 362 T CB 2.009 70.940 68.868 0.105 0.000 0.943 362 T HN 0.008 nan 8.240 nan 0.000 0.444 363 L N 5.522 126.739 121.223 -0.011 0.000 2.257 363 L HA 0.604 4.942 4.340 -0.003 0.000 0.290 363 L C -0.863 176.026 176.870 0.031 0.000 1.044 363 L CA -0.319 54.521 54.840 0.001 0.000 0.810 363 L CB 0.506 42.569 42.059 0.008 0.000 1.193 363 L HN 0.410 nan 8.230 nan 0.000 0.425 364 V N 6.865 126.833 119.914 0.090 0.000 2.427 364 V HA 0.508 4.626 4.120 -0.003 0.000 0.286 364 V C 0.150 176.264 176.094 0.032 0.000 1.034 364 V CA -0.378 61.964 62.300 0.071 0.000 0.893 364 V CB 1.394 33.290 31.823 0.122 0.000 0.982 364 V HN 0.642 nan 8.190 nan 0.000 0.452 365 I N 4.598 125.149 120.570 -0.031 0.000 2.499 365 I HA 0.545 4.713 4.170 -0.003 0.000 0.288 365 I C -0.880 175.165 176.117 -0.121 0.000 1.048 365 I CA -0.729 60.529 61.300 -0.070 0.000 1.062 365 I CB 2.324 40.275 38.000 -0.082 0.000 1.238 365 I HN 0.282 nan 8.210 nan 0.000 0.426 366 V N 4.882 124.716 119.914 -0.134 0.000 2.487 366 V HA 0.748 4.866 4.120 -0.003 0.000 0.298 366 V C -0.167 175.804 176.094 -0.205 0.000 1.028 366 V CA -0.193 62.008 62.300 -0.165 0.000 0.860 366 V CB 1.936 33.675 31.823 -0.141 0.000 0.991 366 V HN 0.882 nan 8.190 nan 0.000 0.427 367 T N 2.784 117.194 114.554 -0.239 0.000 2.658 367 T HA 0.780 5.128 4.350 -0.003 0.000 0.305 367 T C -1.404 173.167 174.700 -0.216 0.000 1.551 367 T CA 0.404 62.346 62.100 -0.264 0.000 0.985 367 T CB 1.733 70.355 68.868 -0.411 0.000 1.731 367 T HN 1.078 nan 8.240 nan 0.000 0.486 368 A N 0.428 123.160 122.820 -0.146 0.000 2.387 368 A HA 0.705 5.023 4.320 -0.003 0.000 0.303 368 A C 0.682 178.250 177.584 -0.027 0.000 1.145 368 A CA 0.093 52.061 52.037 -0.115 0.000 0.801 368 A CB 1.067 20.004 19.000 -0.106 0.000 1.342 368 A HN 0.890 nan 8.150 nan 0.000 0.440 369 D N -0.473 119.888 120.400 -0.065 0.000 2.120 369 D HA 0.082 4.720 4.640 -0.003 0.000 0.202 369 D C 0.533 176.750 176.300 -0.139 0.000 0.972 369 D CA 2.070 56.147 54.000 0.127 0.000 0.837 369 D CB -0.389 40.548 40.800 0.228 0.000 0.989 369 D HN 0.801 nan 8.370 nan 0.000 0.469 370 H N -2.228 116.739 119.070 -0.171 0.000 2.948 370 H HA 0.738 5.292 4.556 -0.003 0.000 0.315 370 H C -1.166 174.013 175.328 -0.248 0.000 1.360 370 H CA -0.913 54.805 56.048 -0.550 0.000 1.125 370 H CB 0.807 30.333 29.762 -0.394 0.000 1.844 370 H HN 0.124 nan 8.280 nan 0.000 0.529 371 A N 0.311 123.141 122.820 0.017 0.000 2.272 371 A HA 0.484 4.802 4.320 -0.003 0.000 0.275 371 A C -0.473 177.201 177.584 0.151 0.000 1.096 371 A CA -0.219 51.896 52.037 0.129 0.000 0.822 371 A CB 0.298 19.413 19.000 0.191 0.000 1.088 371 A HN 0.744 nan 8.150 nan 0.000 0.495 372 H N -1.522 117.619 119.070 0.119 0.000 3.024 372 H HA 0.624 5.178 4.556 -0.003 0.000 0.305 372 H C 1.198 176.564 175.328 0.065 0.000 1.506 372 H CA 0.170 56.267 56.048 0.082 0.000 1.324 372 H CB 1.902 31.684 29.762 0.035 0.000 1.925 372 H HN 0.611 nan 8.280 nan 0.000 0.661 373 A N 0.201 123.242 122.820 0.368 0.000 1.970 373 A HA 0.010 4.328 4.320 -0.003 0.000 0.216 373 A C 0.734 178.358 177.584 0.067 0.000 1.170 373 A CA 0.496 52.661 52.037 0.212 0.000 0.645 373 A CB -0.463 18.705 19.000 0.279 0.000 0.816 373 A HN 0.480 nan 8.150 nan 0.000 0.447 374 S N 1.039 116.736 115.700 -0.004 0.000 2.593 374 S HA 0.187 4.655 4.470 -0.003 0.000 0.300 374 S C -0.142 174.369 174.600 -0.149 0.000 1.267 374 S CA 0.417 58.466 58.200 -0.252 0.000 1.065 374 S CB 0.143 63.240 63.200 -0.172 0.000 0.807 374 S HN 0.579 nan 8.310 nan 0.000 0.499 375 Q N 1.313 120.987 119.800 -0.210 0.000 2.331 375 Q HA 0.459 4.797 4.340 -0.003 0.000 0.272 375 Q C -0.980 174.955 176.000 -0.108 0.000 1.062 375 Q CA -0.481 55.259 55.803 -0.105 0.000 0.806 375 Q CB 2.114 30.812 28.738 -0.066 0.000 1.312 375 Q HN 0.599 nan 8.270 nan 0.000 0.431 376 I N 3.382 123.920 120.570 -0.053 0.000 2.301 376 I HA 0.234 4.402 4.170 -0.003 0.000 0.292 376 I C 0.096 176.198 176.117 -0.024 0.000 1.046 376 I CA -0.608 60.672 61.300 -0.032 0.000 1.282 376 I CB 0.532 38.529 38.000 -0.004 0.000 1.409 376 I HN 0.307 nan 8.210 nan 0.000 0.484 377 V N 3.449 123.348 119.914 -0.026 0.000 3.019 377 V HA 0.824 4.943 4.120 -0.003 0.000 0.317 377 V C 0.458 176.544 176.094 -0.014 0.000 1.094 377 V CA -1.033 61.256 62.300 -0.018 0.000 1.000 377 V CB 1.535 33.345 31.823 -0.022 0.000 1.060 377 V HN 0.734 nan 8.190 nan 0.000 0.443 378 A N 2.962 125.774 122.820 -0.013 0.000 2.547 378 A HA 0.406 4.724 4.320 -0.003 0.000 0.233 378 A C -0.780 176.792 177.584 -0.019 0.000 1.067 378 A CA -0.144 51.885 52.037 -0.014 0.000 0.763 378 A CB -0.477 18.514 19.000 -0.015 0.000 1.007 378 A HN 0.900 nan 8.150 nan 0.000 0.506 379 P HA -0.155 nan 4.420 nan 0.000 0.222 379 P C 0.211 177.490 177.300 -0.035 0.000 1.147 379 P CA 1.687 64.775 63.100 -0.020 0.000 0.790 379 P CB -0.248 31.444 31.700 -0.014 0.000 0.780 380 D N -1.796 118.580 120.400 -0.040 0.000 2.336 380 D HA 0.025 4.663 4.640 -0.003 0.000 0.228 380 D C 0.020 176.274 176.300 -0.077 0.000 1.120 380 D CA -0.238 53.727 54.000 -0.058 0.000 0.839 380 D CB -0.852 39.920 40.800 -0.046 0.000 0.932 380 D HN -0.098 nan 8.370 nan 0.000 0.509 381 T N 0.882 115.394 114.554 -0.069 0.000 2.928 381 T HA 0.038 4.386 4.350 -0.003 0.000 0.305 381 T C 0.214 174.837 174.700 -0.130 0.000 1.035 381 T CA -0.051 62.005 62.100 -0.073 0.000 1.145 381 T CB 0.903 69.744 68.868 -0.045 0.000 0.963 381 T HN 0.081 nan 8.240 nan 0.000 0.545 382 K N 2.202 122.528 120.400 -0.123 0.000 2.478 382 K HA 0.546 4.864 4.320 -0.003 0.000 0.236 382 K C -0.486 176.109 176.600 -0.008 0.000 1.021 382 K CA -0.378 55.796 56.287 -0.188 0.000 1.010 382 K CB 0.970 33.353 32.500 -0.195 0.000 1.331 382 K HN 0.703 nan 8.250 nan 0.000 0.470 383 A N 2.738 125.575 122.820 0.028 0.000 2.306 383 A HA 0.486 4.805 4.320 -0.003 0.000 0.330 383 A C -1.626 176.062 177.584 0.174 0.000 1.146 383 A CA -1.310 50.779 52.037 0.087 0.000 0.827 383 A CB 0.395 19.432 19.000 0.061 0.000 1.178 383 A HN 0.464 nan 8.150 nan 0.000 0.490 384 P HA 0.005 nan 4.420 nan 0.000 0.225 384 P C 0.919 178.398 177.300 0.299 0.000 1.156 384 P CA 1.478 64.737 63.100 0.264 0.000 0.787 384 P CB 0.296 32.093 31.700 0.162 0.000 0.802 385 G N 0.205 109.144 108.800 0.231 0.000 2.945 385 G HA2 0.512 4.470 3.960 -0.003 0.000 0.156 385 G HA3 0.512 4.470 3.960 -0.003 0.000 0.156 385 G C -0.552 174.504 174.900 0.260 0.000 1.375 385 G CA -0.622 44.615 45.100 0.230 0.000 1.039 385 G HN 0.040 nan 8.290 nan 0.000 0.586 386 L N 1.080 122.444 121.223 0.234 0.000 2.312 386 L HA 0.565 4.904 4.340 -0.003 0.000 0.281 386 L C 0.268 177.292 176.870 0.255 0.000 1.070 386 L CA -0.504 54.475 54.840 0.231 0.000 0.805 386 L CB 1.641 43.821 42.059 0.202 0.000 1.174 386 L HN 0.695 nan 8.230 nan 0.000 0.434 387 T N 0.043 114.710 114.554 0.189 0.000 2.864 387 T HA 0.602 4.950 4.350 -0.003 0.000 0.299 387 T C -0.999 173.777 174.700 0.127 0.000 1.166 387 T CA -0.891 61.297 62.100 0.147 0.000 1.007 387 T CB 2.538 71.449 68.868 0.071 0.000 1.219 387 T HN 0.628 nan 8.240 nan 0.000 0.506 388 Q N -0.092 119.773 119.800 0.109 0.000 2.386 388 Q HA 0.631 4.969 4.340 -0.003 0.000 0.274 388 Q C -2.046 173.994 176.000 0.067 0.000 1.011 388 Q CA -0.976 54.880 55.803 0.089 0.000 0.867 388 Q CB 2.190 30.996 28.738 0.114 0.000 1.409 388 Q HN 1.195 nan 8.270 nan 0.000 0.395 389 A N 3.691 126.543 122.820 0.053 0.000 2.317 389 A HA 0.792 5.110 4.320 -0.003 0.000 0.327 389 A C -1.252 176.373 177.584 0.068 0.000 1.178 389 A CA -0.500 51.567 52.037 0.049 0.000 0.817 389 A CB 0.625 19.642 19.000 0.030 0.000 1.189 389 A HN 0.648 nan 8.150 nan 0.000 0.489 390 L N 1.511 122.791 121.223 0.094 0.000 2.341 390 L HA 0.409 4.747 4.340 -0.003 0.000 0.267 390 L C -0.138 176.816 176.870 0.141 0.000 1.009 390 L CA -0.652 54.281 54.840 0.154 0.000 0.819 390 L CB 2.124 44.324 42.059 0.236 0.000 1.323 390 L HN 0.773 nan 8.230 nan 0.000 0.425 391 N N 0.644 119.431 118.700 0.145 0.000 2.469 391 N HA 0.218 4.956 4.740 -0.003 0.000 0.239 391 N C -0.237 175.206 175.510 -0.113 0.000 1.053 391 N CA -0.346 52.719 53.050 0.025 0.000 0.937 391 N CB 0.921 39.406 38.487 -0.003 0.000 1.163 391 N HN 0.655 nan 8.380 nan 0.000 0.509 392 T N -1.237 113.246 114.554 -0.119 0.000 2.754 392 T HA 0.078 4.426 4.350 -0.003 0.000 0.286 392 T C 1.268 175.785 174.700 -0.305 0.000 0.997 392 T CA -0.489 61.448 62.100 -0.272 0.000 0.982 392 T CB 1.223 70.030 68.868 -0.102 0.000 1.027 392 T HN 0.350 nan 8.240 nan 0.000 0.529 393 K N -0.173 120.030 120.400 -0.327 0.000 2.280 393 K HA -0.131 4.187 4.320 -0.003 0.000 0.202 393 K C 1.071 177.589 176.600 -0.137 0.000 1.047 393 K CA 1.294 57.446 56.287 -0.224 0.000 0.942 393 K CB -0.205 32.191 32.500 -0.174 0.000 0.739 393 K HN 0.549 nan 8.250 nan 0.000 0.457 394 D N -0.273 120.059 120.400 -0.113 0.000 2.363 394 D HA -0.010 4.628 4.640 -0.003 0.000 0.220 394 D C 0.844 177.105 176.300 -0.066 0.000 0.994 394 D CA 1.075 55.031 54.000 -0.074 0.000 0.890 394 D CB 0.307 41.074 40.800 -0.055 0.000 0.906 394 D HN 0.478 nan 8.370 nan 0.000 0.530 395 G N 0.456 109.207 108.800 -0.082 0.000 2.176 395 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.252 395 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.252 395 G C 0.317 175.189 174.900 -0.046 0.000 1.024 395 G CA 0.391 45.452 45.100 -0.064 0.000 0.755 395 G HN 0.642 nan 8.290 nan 0.000 0.507 396 A N -1.568 121.225 122.820 -0.044 0.000 2.437 396 A HA 0.948 5.267 4.320 -0.003 0.000 0.288 396 A C -0.234 177.341 177.584 -0.014 0.000 1.201 396 A CA -0.265 51.757 52.037 -0.026 0.000 0.795 396 A CB 1.883 20.870 19.000 -0.022 0.000 1.359 396 A HN 1.168 nan 8.150 nan 0.000 0.435 397 V N 1.086 120.999 119.914 -0.002 0.000 2.483 397 V HA 0.587 4.705 4.120 -0.003 0.000 0.295 397 V C -0.114 175.994 176.094 0.023 0.000 1.035 397 V CA -0.226 62.082 62.300 0.014 0.000 0.896 397 V CB 1.384 33.213 31.823 0.009 0.000 0.986 397 V HN 0.883 nan 8.190 nan 0.000 0.447 398 M N 5.353 124.981 119.600 0.046 0.000 2.326 398 M HA 0.671 5.149 4.480 -0.003 0.000 0.306 398 M C -1.861 174.468 176.300 0.048 0.000 1.054 398 M CA -0.478 54.851 55.300 0.049 0.000 0.922 398 M CB 1.957 34.603 32.600 0.076 0.000 1.632 398 M HN 0.410 nan 8.290 nan 0.000 0.436 399 V N 5.953 125.882 119.914 0.025 0.000 2.435 399 V HA 0.500 4.619 4.120 -0.003 0.000 0.290 399 V C -0.233 175.859 176.094 -0.004 0.000 1.030 399 V CA -0.449 61.861 62.300 0.016 0.000 0.881 399 V CB 1.787 33.610 31.823 0.000 0.000 0.983 399 V HN 0.943 nan 8.190 nan 0.000 0.445 400 M N 3.506 123.103 119.600 -0.005 0.000 2.364 400 M HA 0.516 4.994 4.480 -0.003 0.000 0.334 400 M C -0.318 175.901 176.300 -0.136 0.000 1.107 400 M CA -0.099 55.147 55.300 -0.090 0.000 0.988 400 M CB 2.084 34.642 32.600 -0.069 0.000 1.673 400 M HN 0.657 nan 8.290 nan 0.000 0.441 401 S N 2.325 117.856 115.700 -0.283 0.000 2.521 401 S HA 0.686 5.154 4.470 -0.003 0.000 0.295 401 S C -1.881 172.481 174.600 -0.397 0.000 1.098 401 S CA -0.490 57.595 58.200 -0.190 0.000 0.999 401 S CB 0.859 64.016 63.200 -0.072 0.000 1.034 401 S HN 0.538 nan 8.310 nan 0.000 0.483 402 Y N 2.025 122.357 120.300 0.053 0.000 2.426 402 Y HA 0.542 5.090 4.550 -0.003 0.000 0.325 402 Y C 0.904 176.847 175.900 0.071 0.000 0.989 402 Y CA -0.746 57.389 58.100 0.057 0.000 1.284 402 Y CB 1.964 40.453 38.460 0.049 0.000 1.104 402 Y HN 0.833 nan 8.280 nan 0.000 0.481 403 G N 1.715 110.611 108.800 0.161 0.000 4.683 403 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.273 403 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.273 403 G C 0.325 175.295 174.900 0.117 0.000 1.065 403 G CA -0.403 44.779 45.100 0.137 0.000 0.837 403 G HN 0.566 nan 8.290 nan 0.000 0.526 404 N N -0.767 118.011 118.700 0.131 0.000 2.220 404 N HA 0.132 4.870 4.740 -0.003 0.000 0.195 404 N C 0.137 175.711 175.510 0.107 0.000 1.123 404 N CA -0.054 53.063 53.050 0.111 0.000 0.874 404 N CB 0.928 39.484 38.487 0.115 0.000 0.995 404 N HN 0.070 nan 8.380 nan 0.000 0.498 405 S N -0.740 115.030 115.700 0.117 0.000 2.541 405 S HA 0.353 4.822 4.470 -0.003 0.000 0.271 405 S C -0.209 174.443 174.600 0.085 0.000 1.133 405 S CA -0.561 57.699 58.200 0.099 0.000 0.876 405 S CB 1.614 64.882 63.200 0.114 0.000 1.105 405 S HN 0.158 nan 8.310 nan 0.000 0.470 406 E N 1.467 121.704 120.200 0.062 0.000 2.307 406 E HA 0.052 4.400 4.350 -0.003 0.000 0.195 406 E C -0.131 176.490 176.600 0.036 0.000 0.975 406 E CA 0.279 56.705 56.400 0.044 0.000 0.878 406 E CB 0.222 29.939 29.700 0.028 0.000 0.845 406 E HN 0.648 nan 8.360 nan 0.000 0.488 407 E N 1.868 122.092 120.200 0.040 0.000 2.545 407 E HA -0.019 4.330 4.350 -0.003 0.000 0.271 407 E C -0.349 176.272 176.600 0.035 0.000 1.508 407 E CA 0.024 56.443 56.400 0.030 0.000 1.774 407 E CB -0.190 29.527 29.700 0.027 0.000 1.460 407 E HN 0.141 nan 8.360 nan 0.000 0.449 408 D N -0.322 120.100 120.400 0.037 0.000 4.435 408 D HA -0.235 4.403 4.640 -0.003 0.000 0.221 408 D C 0.029 176.362 176.300 0.055 0.000 1.021 408 D CA 1.795 55.815 54.000 0.032 0.000 2.165 408 D CB -1.086 39.722 40.800 0.014 0.000 1.159 408 D HN 0.297 nan 8.370 nan 0.000 0.408 409 S N 2.977 118.719 115.700 0.070 0.000 2.714 409 S HA -0.008 4.460 4.470 -0.003 0.000 0.318 409 S C 0.315 175.066 174.600 0.253 0.000 1.219 409 S CA 0.161 58.449 58.200 0.147 0.000 1.175 409 S CB 0.492 63.736 63.200 0.073 0.000 0.961 409 S HN 0.114 nan 8.310 nan 0.000 0.518 410 Q N 3.321 123.277 119.800 0.261 0.000 2.262 410 Q HA 0.108 4.446 4.340 -0.003 0.000 0.272 410 Q C 0.636 176.850 176.000 0.356 0.000 1.076 410 Q CA 0.282 56.238 55.803 0.255 0.000 0.905 410 Q CB 0.221 29.089 28.738 0.217 0.000 1.182 410 Q HN 0.641 nan 8.270 nan 0.000 0.390 411 E N 1.728 122.098 120.200 0.283 0.000 2.435 411 E HA -0.001 4.347 4.350 -0.003 0.000 0.256 411 E C -0.074 176.560 176.600 0.057 0.000 1.245 411 E CA -0.178 56.356 56.400 0.224 0.000 0.989 411 E CB 0.500 30.283 29.700 0.138 0.000 0.983 411 E HN 0.401 nan 8.360 nan 0.000 0.480 412 N N 0.120 118.746 118.700 -0.123 0.000 2.408 412 N HA 0.266 5.004 4.740 -0.003 0.000 0.260 412 N C -0.406 175.057 175.510 -0.079 0.000 1.242 412 N CA -0.165 52.687 53.050 -0.331 0.000 0.959 412 N CB 0.983 39.156 38.487 -0.523 0.000 1.201 412 N HN 0.508 nan 8.380 nan 0.000 0.511 413 T N -5.023 109.531 114.554 -0.000 0.000 2.887 413 T HA 0.615 4.964 4.350 -0.003 0.000 0.292 413 T C 0.717 175.530 174.700 0.188 0.000 1.087 413 T CA -0.961 61.194 62.100 0.092 0.000 1.009 413 T CB 1.465 70.398 68.868 0.108 0.000 1.203 413 T HN 0.360 nan 8.240 nan 0.000 0.518 414 G N 0.047 108.965 108.800 0.196 0.000 3.284 414 G HA2 0.300 4.259 3.960 -0.003 0.000 0.236 414 G HA3 0.300 4.259 3.960 -0.003 0.000 0.236 414 G C 0.496 175.514 174.900 0.196 0.000 1.158 414 G CA -0.165 45.090 45.100 0.258 0.000 0.774 414 G HN 0.835 nan 8.290 nan 0.000 0.545 415 S N 0.566 116.388 115.700 0.205 0.000 2.563 415 S HA 0.162 4.630 4.470 -0.003 0.000 0.284 415 S C 0.894 175.626 174.600 0.220 0.000 1.331 415 S CA -0.442 57.855 58.200 0.162 0.000 1.047 415 S CB 0.389 63.681 63.200 0.154 0.000 0.859 415 S HN 0.611 nan 8.310 nan 0.000 0.514 416 Q N 2.830 122.707 119.800 0.128 0.000 2.373 416 Q HA 0.474 4.812 4.340 -0.003 0.000 0.255 416 Q C -0.541 175.610 176.000 0.253 0.000 0.980 416 Q CA -0.528 55.374 55.803 0.164 0.000 0.882 416 Q CB 0.347 29.156 28.738 0.118 0.000 1.249 416 Q HN 0.524 nan 8.270 nan 0.000 0.438 417 L N -1.504 119.923 121.223 0.341 0.000 2.277 417 L HA 0.620 4.958 4.340 -0.003 0.000 0.254 417 L C -0.259 176.681 176.870 0.117 0.000 1.044 417 L CA -1.467 53.505 54.840 0.219 0.000 0.842 417 L CB 1.105 43.293 42.059 0.214 0.000 1.422 417 L HN 0.717 nan 8.230 nan 0.000 0.422 418 R N 0.816 121.332 120.500 0.026 0.000 2.537 418 R HA 0.548 4.886 4.340 -0.003 0.000 0.280 418 R C -1.132 175.046 176.300 -0.204 0.000 1.058 418 R CA -0.064 56.002 56.100 -0.058 0.000 1.057 418 R CB 0.382 30.662 30.300 -0.033 0.000 0.973 418 R HN 0.858 nan 8.270 nan 0.000 0.438 419 I N 3.070 123.492 120.570 -0.248 0.000 2.499 419 I HA 0.537 4.705 4.170 -0.003 0.000 0.288 419 I C -1.537 174.476 176.117 -0.173 0.000 1.048 419 I CA -0.399 60.690 61.300 -0.352 0.000 1.062 419 I CB 1.906 39.532 38.000 -0.623 0.000 1.238 419 I HN 0.813 nan 8.210 nan 0.000 0.426 420 A N 5.705 128.441 122.820 -0.139 0.000 2.435 420 A HA 1.011 5.329 4.320 -0.003 0.000 0.304 420 A C -1.166 176.391 177.584 -0.045 0.000 1.064 420 A CA -0.131 51.867 52.037 -0.065 0.000 0.727 420 A CB 1.762 20.736 19.000 -0.043 0.000 1.284 420 A HN 1.104 nan 8.150 nan 0.000 0.415 421 A N 0.197 123.020 122.820 0.005 0.000 2.583 421 A HA 0.854 5.173 4.320 -0.003 0.000 0.289 421 A C -1.728 175.932 177.584 0.126 0.000 1.151 421 A CA -0.445 51.617 52.037 0.041 0.000 0.695 421 A CB 1.224 20.233 19.000 0.015 0.000 1.290 421 A HN 2.013 nan 8.150 nan 0.000 0.419 422 Y N -0.387 119.901 120.300 -0.019 0.000 2.482 422 Y HA 0.578 5.126 4.550 -0.003 0.000 0.334 422 Y C 0.160 176.052 175.900 -0.013 0.000 1.091 422 Y CA 0.559 58.651 58.100 -0.013 0.000 1.027 422 Y CB 1.468 39.922 38.460 -0.010 0.000 1.306 422 Y HN 2.393 nan 8.280 nan 0.000 0.446 423 G N 4.190 112.518 108.800 -0.787 0.000 2.396 423 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.254 423 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.254 423 G C -3.191 171.522 174.900 -0.312 0.000 1.248 423 G CA -0.978 43.749 45.100 -0.622 0.000 1.033 423 G HN 0.543 nan 8.290 nan 0.000 0.502 424 P HA 0.351 nan 4.420 nan 0.000 0.267 424 P C 0.195 177.442 177.300 -0.088 0.000 1.209 424 P CA 0.823 63.808 63.100 -0.192 0.000 0.763 424 P CB 0.143 31.788 31.700 -0.092 0.000 0.816 425 H N 1.111 120.139 119.070 -0.070 0.000 3.428 425 H HA -0.198 4.356 4.556 -0.003 0.000 0.204 425 H C 1.284 176.591 175.328 -0.035 0.000 1.078 425 H CA 0.947 56.970 56.048 -0.042 0.000 1.183 425 H CB -1.797 27.946 29.762 -0.031 0.000 1.132 425 H HN 0.546 nan 8.280 nan 0.000 0.323 426 A N 0.856 123.678 122.820 0.003 0.000 2.070 426 A HA 0.171 4.489 4.320 -0.003 0.000 0.220 426 A C 2.528 180.120 177.584 0.014 0.000 1.159 426 A CA 1.698 53.738 52.037 0.005 0.000 0.656 426 A CB -0.483 18.501 19.000 -0.028 0.000 0.800 426 A HN 0.569 nan 8.150 nan 0.000 0.453 427 A N 0.524 123.347 122.820 0.004 0.000 2.076 427 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 427 A C 1.606 179.213 177.584 0.039 0.000 1.160 427 A CA 1.432 53.477 52.037 0.013 0.000 0.653 427 A CB -0.553 18.447 19.000 0.000 0.000 0.801 427 A HN 0.563 nan 8.150 nan 0.000 0.455 428 N N 0.103 118.840 118.700 0.062 0.000 2.571 428 N HA -0.059 4.679 4.740 -0.003 0.000 0.189 428 N C 1.316 176.869 175.510 0.071 0.000 1.154 428 N CA 1.340 54.435 53.050 0.075 0.000 0.907 428 N CB 0.274 38.818 38.487 0.096 0.000 0.977 428 N HN 0.602 nan 8.380 nan 0.000 0.449 429 V N -3.185 116.759 119.914 0.049 0.000 3.643 429 V HA 0.232 4.350 4.120 -0.003 0.000 0.280 429 V C 0.773 176.885 176.094 0.030 0.000 1.351 429 V CA -0.146 62.175 62.300 0.036 0.000 1.073 429 V CB -0.102 31.717 31.823 -0.006 0.000 0.863 429 V HN -0.234 nan 8.190 nan 0.000 0.436 430 V N 2.806 122.740 119.914 0.034 0.000 2.686 430 V HA 0.702 4.821 4.120 -0.003 0.000 0.295 430 V C 1.347 177.467 176.094 0.043 0.000 1.055 430 V CA 0.958 63.277 62.300 0.032 0.000 1.050 430 V CB -0.186 31.653 31.823 0.027 0.000 0.984 430 V HN 1.051 nan 8.190 nan 0.000 0.482 431 G N 3.523 112.349 108.800 0.042 0.000 2.593 431 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.237 431 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.237 431 G C -0.773 174.167 174.900 0.067 0.000 1.312 431 G CA 0.016 45.145 45.100 0.050 0.000 0.896 431 G HN 1.104 nan 8.290 nan 0.000 0.574 432 L N 1.871 123.139 121.223 0.074 0.000 2.265 432 L HA 0.726 5.064 4.340 -0.003 0.000 0.288 432 L C 1.083 178.021 176.870 0.112 0.000 1.058 432 L CA 0.980 55.877 54.840 0.096 0.000 0.809 432 L CB 0.936 43.045 42.059 0.083 0.000 1.179 432 L HN 1.467 nan 8.230 nan 0.000 0.429 433 T N 0.294 114.942 114.554 0.156 0.000 2.864 433 T HA 0.582 4.930 4.350 -0.003 0.000 0.289 433 T C -0.867 173.944 174.700 0.185 0.000 1.082 433 T CA -0.860 61.341 62.100 0.168 0.000 1.009 433 T CB 1.467 70.448 68.868 0.188 0.000 1.234 433 T HN 0.547 nan 8.240 nan 0.000 0.526 434 D N -0.899 119.584 120.400 0.138 0.000 2.228 434 D HA 0.287 4.925 4.640 -0.003 0.000 0.247 434 D C 1.223 177.525 176.300 0.003 0.000 0.995 434 D CA -0.632 53.386 54.000 0.030 0.000 0.903 434 D CB 2.032 42.826 40.800 -0.010 0.000 1.205 434 D HN 0.681 nan 8.370 nan 0.000 0.459 435 Q N 0.690 120.318 119.800 -0.287 0.000 2.197 435 Q HA -0.195 4.143 4.340 -0.003 0.000 0.207 435 Q C 1.435 177.480 176.000 0.075 0.000 0.984 435 Q CA 2.121 57.740 55.803 -0.306 0.000 0.869 435 Q CB -0.017 28.448 28.738 -0.454 0.000 0.906 435 Q HN 0.748 nan 8.270 nan 0.000 0.426 436 T N -2.016 112.567 114.554 0.049 0.000 2.915 436 T HA -0.116 4.232 4.350 -0.003 0.000 0.269 436 T C 1.216 176.137 174.700 0.368 0.000 1.071 436 T CA 1.142 63.347 62.100 0.175 0.000 1.132 436 T CB -0.180 68.759 68.868 0.117 0.000 0.878 436 T HN 0.248 nan 8.240 nan 0.000 0.479 437 D N 0.965 121.541 120.400 0.294 0.000 2.219 437 D HA -0.014 4.624 4.640 -0.003 0.000 0.205 437 D C 1.953 178.447 176.300 0.323 0.000 0.970 437 D CA 0.545 54.740 54.000 0.324 0.000 0.851 437 D CB -0.144 40.785 40.800 0.214 0.000 0.943 437 D HN 0.289 nan 8.370 nan 0.000 0.488 438 L N 0.445 121.859 121.223 0.318 0.000 2.046 438 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 438 L C 2.056 179.068 176.870 0.237 0.000 1.077 438 L CA 1.338 56.347 54.840 0.282 0.000 0.747 438 L CB -0.823 41.444 42.059 0.347 0.000 0.896 438 L HN -0.068 nan 8.230 nan 0.000 0.432 439 F N -0.793 119.231 119.950 0.123 0.000 2.102 439 F HA -0.287 4.238 4.527 -0.003 0.000 0.298 439 F C 2.082 177.769 175.800 -0.190 0.000 1.105 439 F CA 1.784 59.749 58.000 -0.057 0.000 1.239 439 F CB -0.598 38.278 39.000 -0.207 0.000 0.991 439 F HN 0.150 nan 8.300 nan 0.000 0.474 440 Y N 0.428 120.769 120.300 0.068 0.000 2.224 440 Y HA -0.192 4.356 4.550 -0.003 0.000 0.289 440 Y C 2.691 178.517 175.900 -0.123 0.000 1.146 440 Y CA 1.879 59.948 58.100 -0.052 0.000 1.182 440 Y CB -1.323 37.196 38.460 0.098 0.000 0.983 440 Y HN 0.026 nan 8.280 nan 0.000 0.524 441 T N 0.010 114.595 114.554 0.052 0.000 2.777 441 T HA -0.191 4.157 4.350 -0.003 0.000 0.266 441 T C 1.928 176.566 174.700 -0.103 0.000 1.040 441 T CA 1.665 63.763 62.100 -0.004 0.000 1.141 441 T CB -0.298 68.606 68.868 0.061 0.000 0.868 441 T HN 0.288 nan 8.240 nan 0.000 0.444 442 M N 0.627 120.153 119.600 -0.124 0.000 2.156 442 M HA -0.016 4.462 4.480 -0.003 0.000 0.264 442 M C 2.440 178.591 176.300 -0.249 0.000 1.067 442 M CA 1.381 56.598 55.300 -0.137 0.000 1.131 442 M CB -0.379 32.182 32.600 -0.064 0.000 1.368 442 M HN 0.108 nan 8.290 nan 0.000 0.416 443 K N 0.903 121.047 120.400 -0.426 0.000 2.026 443 K HA -0.143 4.175 4.320 -0.003 0.000 0.208 443 K C 1.999 178.445 176.600 -0.258 0.000 1.048 443 K CA 1.622 57.647 56.287 -0.437 0.000 0.929 443 K CB -0.093 32.001 32.500 -0.676 0.000 0.713 443 K HN 0.257 nan 8.250 nan 0.000 0.439 444 A N 0.970 123.656 122.820 -0.224 0.000 1.873 444 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 444 A C 2.347 179.738 177.584 -0.322 0.000 1.186 444 A CA 1.773 53.684 52.037 -0.210 0.000 0.616 444 A CB -0.885 18.008 19.000 -0.178 0.000 0.823 444 A HN 0.487 nan 8.150 nan 0.000 0.442 445 A N -0.915 121.659 122.820 -0.410 0.000 1.940 445 A HA -0.061 4.257 4.320 -0.003 0.000 0.219 445 A C 1.923 179.410 177.584 -0.162 0.000 1.176 445 A CA 1.772 53.540 52.037 -0.448 0.000 0.631 445 A CB -0.465 18.409 19.000 -0.211 0.000 0.814 445 A HN 0.440 nan 8.150 nan 0.000 0.446 446 L N -0.884 120.259 121.223 -0.134 0.000 2.554 446 L HA 0.209 4.548 4.340 -0.003 0.000 0.226 446 L C 1.703 178.529 176.870 -0.074 0.000 1.137 446 L CA 1.106 55.898 54.840 -0.080 0.000 0.863 446 L CB -0.877 41.132 42.059 -0.083 0.000 0.985 446 L HN 0.675 nan 8.230 nan 0.000 0.451 447 G N -0.234 108.507 108.800 -0.097 0.000 2.225 447 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.267 447 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.267 447 G C 0.159 175.024 174.900 -0.058 0.000 1.024 447 G CA 0.160 45.221 45.100 -0.066 0.000 0.784 447 G HN 0.165 nan 8.290 nan 0.000 0.507 448 L N -0.019 121.153 121.223 -0.085 0.000 2.500 448 L HA 0.642 4.981 4.340 -0.003 0.000 0.272 448 L C 0.389 177.228 176.870 -0.051 0.000 1.149 448 L CA 0.855 55.649 54.840 -0.076 0.000 0.897 448 L CB 0.703 42.688 42.059 -0.123 0.000 1.178 448 L HN 0.629 nan 8.230 nan 0.000 0.473 449 K N 0.000 120.385 120.400 -0.025 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 449 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543