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 1khj_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQHAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.116 176.094 0.036 0.000 1.182 6 V CA 0.000 62.326 62.300 0.043 0.000 1.235 6 V CB 0.000 31.857 31.823 0.057 0.000 1.184 7 L N 0.930 122.159 121.223 0.011 0.000 2.482 7 L HA 0.630 4.970 4.340 0.000 0.000 0.273 7 L C 1.276 178.147 176.870 0.001 0.000 1.228 7 L CA 1.931 56.764 54.840 -0.011 0.000 0.827 7 L CB 1.259 43.290 42.059 -0.047 0.000 1.099 7 L HN 0.661 nan 8.230 nan 0.000 0.494 8 E N 1.848 122.043 120.200 -0.008 0.000 2.526 8 E HA 0.155 4.505 4.350 0.000 0.000 0.208 8 E C 0.090 176.718 176.600 0.047 0.000 0.997 8 E CA 0.437 56.866 56.400 0.048 0.000 0.961 8 E CB -0.277 29.445 29.700 0.037 0.000 1.030 8 E HN 0.681 nan 8.360 nan 0.000 0.483 9 N N 0.213 118.801 118.700 -0.186 0.000 2.448 9 N HA 0.270 5.010 4.740 0.000 0.000 0.279 9 N C -0.243 174.823 175.510 -0.740 0.000 1.025 9 N CA -0.526 52.211 53.050 -0.522 0.000 0.898 9 N CB 1.107 39.442 38.487 -0.252 0.000 1.303 9 N HN -0.027 nan 8.380 nan 0.000 0.495 10 R N 2.088 121.699 120.500 -1.482 0.000 2.690 10 R HA 0.372 4.713 4.340 0.000 0.000 0.419 10 R C -0.411 175.549 176.300 -0.567 0.000 1.090 10 R CA -0.397 55.234 56.100 -0.782 0.000 1.064 10 R CB 0.621 30.653 30.300 -0.446 0.000 1.391 10 R HN 0.542 nan 8.270 nan 0.000 0.586 11 A N 0.903 123.398 122.820 -0.542 0.000 2.287 11 A HA 0.667 4.988 4.320 0.000 0.000 0.273 11 A C 0.342 177.850 177.584 -0.128 0.000 1.091 11 A CA -0.280 51.650 52.037 -0.179 0.000 0.817 11 A CB 0.451 19.408 19.000 -0.071 0.000 1.069 11 A HN 0.342 nan 8.150 nan 0.000 0.492 12 A N 0.191 122.972 122.820 -0.065 0.000 2.540 12 A HA 0.189 4.509 4.320 0.000 0.000 0.239 12 A C 1.030 178.581 177.584 -0.056 0.000 1.061 12 A CA 0.275 52.280 52.037 -0.053 0.000 0.758 12 A CB -0.098 18.882 19.000 -0.033 0.000 0.991 12 A HN 0.936 nan 8.150 nan 0.000 0.502 13 Q N 1.164 120.932 119.800 -0.054 0.000 2.135 13 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 13 Q C 1.256 177.234 176.000 -0.036 0.000 0.981 13 Q CA 1.819 57.593 55.803 -0.049 0.000 0.856 13 Q CB 0.057 28.769 28.738 -0.043 0.000 0.902 13 Q HN 1.008 nan 8.270 nan 0.000 0.425 14 G N -0.185 108.597 108.800 -0.030 0.000 3.331 14 G HA2 -0.023 3.937 3.960 0.000 0.000 0.153 14 G HA3 -0.023 3.937 3.960 0.000 0.000 0.153 14 G C -1.118 173.769 174.900 -0.021 0.000 1.216 14 G CA -0.586 44.500 45.100 -0.024 0.000 1.426 14 G HN 0.227 nan 8.290 nan 0.000 0.705 15 N N 1.779 120.467 118.700 -0.019 0.000 2.402 15 N HA 0.185 4.925 4.740 0.000 0.000 0.252 15 N C 1.842 177.342 175.510 -0.017 0.000 1.118 15 N CA -0.121 52.918 53.050 -0.017 0.000 0.945 15 N CB 0.508 38.986 38.487 -0.015 0.000 1.147 15 N HN 0.472 nan 8.380 nan 0.000 0.495 16 I N 1.343 121.902 120.570 -0.017 0.000 2.850 16 I HA -0.123 4.047 4.170 0.000 0.000 0.266 16 I C 1.561 177.670 176.117 -0.014 0.000 1.257 16 I CA 0.981 62.271 61.300 -0.016 0.000 1.465 16 I CB -0.440 37.550 38.000 -0.016 0.000 1.091 16 I HN 0.427 nan 8.210 nan 0.000 0.467 17 T N -1.445 113.101 114.554 -0.013 0.000 3.081 17 T HA 0.522 4.872 4.350 0.000 0.000 0.250 17 T C 0.797 175.491 174.700 -0.011 0.000 1.100 17 T CA 0.143 62.236 62.100 -0.011 0.000 1.038 17 T CB -0.121 68.740 68.868 -0.011 0.000 0.962 17 T HN 0.416 nan 8.240 nan 0.000 0.516 18 A N 2.067 124.880 122.820 -0.012 0.000 2.294 18 A HA 0.726 5.046 4.320 0.000 0.000 0.330 18 A C -2.735 174.842 177.584 -0.011 0.000 1.133 18 A CA -2.216 49.814 52.037 -0.011 0.000 0.836 18 A CB 0.326 19.319 19.000 -0.012 0.000 1.190 18 A HN 0.173 nan 8.150 nan 0.000 0.492 19 P HA 0.266 nan 4.420 nan 0.000 0.262 19 P C 0.926 178.218 177.300 -0.013 0.000 1.199 19 P CA 1.964 65.058 63.100 -0.010 0.000 0.763 19 P CB 0.503 32.198 31.700 -0.009 0.000 0.790 20 G N 3.135 111.927 108.800 -0.014 0.000 2.179 20 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 20 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 20 G C 1.224 176.112 174.900 -0.020 0.000 0.977 20 G CA 0.263 45.353 45.100 -0.016 0.000 0.641 20 G HN 0.703 nan 8.290 nan 0.000 0.533 21 G N 0.239 109.028 108.800 -0.018 0.000 2.448 21 G HA2 0.329 4.289 3.960 0.000 0.000 0.218 21 G HA3 0.329 4.289 3.960 0.000 0.000 0.218 21 G C 1.660 176.546 174.900 -0.023 0.000 1.135 21 G CA 1.851 46.939 45.100 -0.021 0.000 0.784 21 G HN 1.548 nan 8.290 nan 0.000 0.543 22 A N 0.081 122.889 122.820 -0.021 0.000 2.251 22 A HA 0.371 4.691 4.320 0.000 0.000 0.209 22 A C 1.319 178.887 177.584 -0.027 0.000 1.187 22 A CA -0.391 51.633 52.037 -0.022 0.000 0.823 22 A CB -0.039 18.952 19.000 -0.016 0.000 0.846 22 A HN 0.325 nan 8.150 nan 0.000 0.486 23 R N -0.181 120.302 120.500 -0.029 0.000 2.679 23 R HA 0.257 4.597 4.340 0.000 0.000 0.268 23 R C 0.631 176.900 176.300 -0.051 0.000 1.044 23 R CA 0.110 56.189 56.100 -0.035 0.000 1.105 23 R CB 0.396 30.677 30.300 -0.033 0.000 0.989 23 R HN 0.351 nan 8.270 nan 0.000 0.447 24 R N 1.469 121.934 120.500 -0.058 0.000 2.307 24 R HA 0.214 4.554 4.340 0.000 0.000 0.200 24 R C 0.133 176.374 176.300 -0.098 0.000 0.893 24 R CA 0.041 56.086 56.100 -0.092 0.000 1.042 24 R CB 0.404 30.653 30.300 -0.085 0.000 1.059 24 R HN 0.373 nan 8.270 nan 0.000 0.530 25 L N 1.534 122.718 121.223 -0.066 0.000 2.312 25 L HA 0.190 4.530 4.340 0.000 0.000 0.281 25 L C 1.404 178.242 176.870 -0.054 0.000 1.070 25 L CA -0.152 54.653 54.840 -0.058 0.000 0.805 25 L CB 1.798 43.834 42.059 -0.038 0.000 1.174 25 L HN 0.155 nan 8.230 nan 0.000 0.434 26 T N -1.711 112.810 114.554 -0.054 0.000 3.037 26 T HA 0.329 4.680 4.350 0.000 0.000 0.252 26 T C 0.656 175.337 174.700 -0.033 0.000 1.073 26 T CA 0.333 62.405 62.100 -0.046 0.000 1.091 26 T CB 0.599 69.437 68.868 -0.050 0.000 0.935 26 T HN 0.742 nan 8.240 nan 0.000 0.488 27 G N 0.039 108.822 108.800 -0.029 0.000 2.490 27 G HA2 0.358 4.318 3.960 0.000 0.000 0.308 27 G HA3 0.358 4.318 3.960 0.000 0.000 0.308 27 G C -2.103 172.786 174.900 -0.018 0.000 1.286 27 G CA -0.697 44.390 45.100 -0.021 0.000 0.825 27 G HN 0.119 nan 8.290 nan 0.000 0.479 28 D N 0.022 120.414 120.400 -0.013 0.000 2.390 28 D HA 0.122 4.762 4.640 0.000 0.000 0.249 28 D C 0.930 177.224 176.300 -0.009 0.000 1.144 28 D CA 0.138 54.132 54.000 -0.010 0.000 0.880 28 D CB 1.394 42.190 40.800 -0.008 0.000 1.182 28 D HN 0.408 nan 8.370 nan 0.000 0.451 29 Q N 1.660 121.456 119.800 -0.007 0.000 2.331 29 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 29 Q C 1.771 177.771 176.000 -0.000 0.000 0.944 29 Q CA 0.624 56.425 55.803 -0.003 0.000 0.892 29 Q CB 0.283 29.020 28.738 -0.001 0.000 0.983 29 Q HN 0.594 nan 8.270 nan 0.000 0.482 30 T N 1.348 115.901 114.554 -0.001 0.000 2.564 30 T HA -0.320 4.030 4.350 0.000 0.000 0.264 30 T C 1.870 176.569 174.700 -0.001 0.000 1.100 30 T CA 1.906 64.006 62.100 -0.001 0.000 1.171 30 T CB -0.435 68.433 68.868 -0.002 0.000 0.863 30 T HN 0.452 nan 8.240 nan 0.000 0.430 31 A N 1.218 124.037 122.820 -0.002 0.000 1.902 31 A HA 0.208 4.529 4.320 0.000 0.000 0.217 31 A C 2.657 180.240 177.584 -0.000 0.000 1.181 31 A CA 1.932 53.968 52.037 -0.002 0.000 0.623 31 A CB -1.095 17.903 19.000 -0.003 0.000 0.818 31 A HN 0.569 nan 8.150 nan 0.000 0.443 32 A N -0.680 122.141 122.820 0.002 0.000 1.930 32 A HA 0.020 4.340 4.320 0.000 0.000 0.217 32 A C 2.115 179.706 177.584 0.012 0.000 1.175 32 A CA 1.405 53.447 52.037 0.008 0.000 0.627 32 A CB -0.438 18.567 19.000 0.009 0.000 0.815 32 A HN 0.425 nan 8.150 nan 0.000 0.443 33 L N -0.472 120.756 121.223 0.009 0.000 2.056 33 L HA -0.103 4.237 4.340 0.000 0.000 0.207 33 L C 2.574 179.444 176.870 0.001 0.000 1.078 33 L CA 2.015 56.861 54.840 0.010 0.000 0.749 33 L CB -0.850 41.214 42.059 0.008 0.000 0.901 33 L HN 0.523 nan 8.230 nan 0.000 0.433 34 R N 0.148 120.646 120.500 -0.003 0.000 2.081 34 R HA -0.185 4.155 4.340 0.000 0.000 0.235 34 R C 1.912 178.203 176.300 -0.014 0.000 1.131 34 R CA 1.986 58.081 56.100 -0.009 0.000 0.960 34 R CB -0.167 30.128 30.300 -0.008 0.000 0.856 34 R HN 0.524 nan 8.270 nan 0.000 0.436 35 N N -0.273 118.422 118.700 -0.009 0.000 2.289 35 N HA -0.126 4.614 4.740 0.000 0.000 0.184 35 N C 1.149 176.648 175.510 -0.019 0.000 1.016 35 N CA 1.368 54.411 53.050 -0.011 0.000 0.872 35 N CB 0.019 38.505 38.487 -0.001 0.000 0.973 35 N HN 0.292 nan 8.380 nan 0.000 0.433 36 S N 0.115 115.807 115.700 -0.013 0.000 2.631 36 S HA 0.162 4.632 4.470 0.000 0.000 0.217 36 S C 0.467 175.027 174.600 -0.067 0.000 0.958 36 S CA -0.100 58.083 58.200 -0.029 0.000 0.920 36 S CB -0.058 63.152 63.200 0.017 0.000 0.776 36 S HN 0.144 nan 8.310 nan 0.000 0.517 37 L N 2.361 123.548 121.223 -0.059 0.000 2.259 37 L HA 0.532 4.872 4.340 0.000 0.000 0.288 37 L C -0.000 176.812 176.870 -0.097 0.000 1.051 37 L CA -0.292 54.504 54.840 -0.073 0.000 0.824 37 L CB 1.295 43.325 42.059 -0.049 0.000 1.206 37 L HN 0.163 nan 8.230 nan 0.000 0.429 38 S N 1.100 116.716 115.700 -0.141 0.000 2.557 38 S HA 0.349 4.819 4.470 0.000 0.000 0.291 38 S C -0.125 174.306 174.600 -0.282 0.000 1.116 38 S CA -0.809 57.289 58.200 -0.171 0.000 0.992 38 S CB 1.280 64.384 63.200 -0.159 0.000 1.028 38 S HN 0.681 nan 8.310 nan 0.000 0.484 39 D N 2.715 122.945 120.400 -0.283 0.000 2.388 39 D HA 0.104 4.744 4.640 0.000 0.000 0.221 39 D C 0.412 176.465 176.300 -0.411 0.000 1.133 39 D CA -0.321 53.394 54.000 -0.474 0.000 0.831 39 D CB -0.179 40.479 40.800 -0.237 0.000 0.962 39 D HN 0.642 nan 8.370 nan 0.000 0.502 40 K N 0.847 121.094 120.400 -0.256 0.000 2.219 40 K HA 0.283 4.603 4.320 0.000 0.000 0.258 40 K C -2.290 174.301 176.600 -0.015 0.000 1.008 40 K CA -1.344 54.884 56.287 -0.099 0.000 0.928 40 K CB 0.099 32.554 32.500 -0.074 0.000 0.983 40 K HN -0.124 nan 8.250 nan 0.000 0.484 41 P HA -0.005 nan 4.420 nan 0.000 0.272 41 P C -1.003 176.360 177.300 0.106 0.000 1.230 41 P CA -0.293 62.916 63.100 0.182 0.000 0.788 41 P CB 0.922 32.677 31.700 0.092 0.000 0.949 42 A N 2.086 124.972 122.820 0.109 0.000 2.301 42 A HA 0.283 4.603 4.320 0.000 0.000 0.312 42 A C 1.259 178.841 177.584 -0.003 0.000 1.182 42 A CA -0.581 51.478 52.037 0.038 0.000 0.826 42 A CB 0.466 19.485 19.000 0.032 0.000 1.134 42 A HN 0.644 nan 8.150 nan 0.000 0.501 43 K N 1.449 121.837 120.400 -0.019 0.000 2.242 43 K HA 0.056 4.376 4.320 0.000 0.000 0.200 43 K C -0.101 176.452 176.600 -0.079 0.000 1.050 43 K CA 0.664 56.941 56.287 -0.017 0.000 0.981 43 K CB 0.057 32.564 32.500 0.012 0.000 0.795 43 K HN 0.771 nan 8.250 nan 0.000 0.477 44 N N 0.257 118.865 118.700 -0.153 0.000 2.321 44 N HA 0.380 5.120 4.740 0.000 0.000 0.290 44 N C -1.226 174.095 175.510 -0.315 0.000 1.212 44 N CA -0.520 52.276 53.050 -0.424 0.000 0.767 44 N CB 2.189 40.279 38.487 -0.662 0.000 1.494 44 N HN -0.015 nan 8.380 nan 0.000 0.479 45 I N 1.635 121.959 120.570 -0.410 0.000 2.571 45 I HA 0.429 4.599 4.170 0.000 0.000 0.289 45 I C -0.876 175.043 176.117 -0.330 0.000 1.115 45 I CA -0.502 60.663 61.300 -0.224 0.000 1.045 45 I CB 2.203 40.190 38.000 -0.021 0.000 1.238 45 I HN 0.280 nan 8.210 nan 0.000 0.424 46 I N 6.825 127.274 120.570 -0.201 0.000 2.410 46 I HA 0.330 4.500 4.170 0.000 0.000 0.286 46 I C -1.051 174.964 176.117 -0.171 0.000 1.009 46 I CA -0.732 60.457 61.300 -0.184 0.000 1.111 46 I CB 2.161 40.138 38.000 -0.038 0.000 1.262 46 I HN 0.283 nan 8.210 nan 0.000 0.443 47 L N 8.173 129.252 121.223 -0.240 0.000 2.298 47 L HA 0.536 4.876 4.340 0.000 0.000 0.284 47 L C -1.183 175.577 176.870 -0.185 0.000 1.013 47 L CA -0.234 54.488 54.840 -0.196 0.000 0.824 47 L CB 0.950 42.903 42.059 -0.178 0.000 1.221 47 L HN 0.370 nan 8.230 nan 0.000 0.418 48 L N 6.286 127.404 121.223 -0.176 0.000 2.307 48 L HA 0.528 4.868 4.340 0.000 0.000 0.284 48 L C -0.413 176.336 176.870 -0.202 0.000 1.023 48 L CA -0.474 54.270 54.840 -0.159 0.000 0.810 48 L CB 1.699 43.676 42.059 -0.138 0.000 1.231 48 L HN 0.504 nan 8.230 nan 0.000 0.423 49 I N 2.113 122.579 120.570 -0.173 0.000 2.436 49 I HA 0.397 4.567 4.170 0.000 0.000 0.289 49 I C 0.586 176.621 176.117 -0.136 0.000 1.010 49 I CA -0.390 60.793 61.300 -0.194 0.000 1.098 49 I CB 1.895 39.800 38.000 -0.157 0.000 1.266 49 I HN 0.596 nan 8.210 nan 0.000 0.434 50 G N 4.467 113.174 108.800 -0.155 0.000 2.428 50 G HA2 0.181 4.141 3.960 0.000 0.000 0.320 50 G HA3 0.181 4.141 3.960 0.000 0.000 0.320 50 G C -0.285 174.537 174.900 -0.130 0.000 1.098 50 G CA -0.301 44.714 45.100 -0.142 0.000 0.984 50 G HN 0.572 nan 8.290 nan 0.000 0.444 51 D N 2.310 122.660 120.400 -0.084 0.000 2.389 51 D HA 0.308 4.948 4.640 0.000 0.000 0.263 51 D C 1.460 177.687 176.300 -0.122 0.000 1.255 51 D CA 1.314 55.274 54.000 -0.066 0.000 0.914 51 D CB 0.585 41.409 40.800 0.040 0.000 1.116 51 D HN 0.831 nan 8.370 nan 0.000 0.502 52 G N 4.175 112.770 108.800 -0.342 0.000 2.147 52 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 52 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 52 G C 0.537 175.377 174.900 -0.100 0.000 1.005 52 G CA 0.377 45.339 45.100 -0.230 0.000 0.713 52 G HN 0.577 nan 8.290 nan 0.000 0.515 53 M N 1.798 121.308 119.600 -0.150 0.000 3.117 53 M HA 0.510 4.990 4.480 0.000 0.000 0.292 53 M C 0.964 177.220 176.300 -0.074 0.000 1.357 53 M CA 0.243 55.482 55.300 -0.102 0.000 1.463 53 M CB -0.372 32.152 32.600 -0.127 0.000 1.105 53 M HN 0.257 nan 8.290 nan 0.000 0.553 54 G N 1.470 110.256 108.800 -0.024 0.000 2.563 54 G HA2 0.109 4.069 3.960 0.000 0.000 0.283 54 G HA3 0.109 4.069 3.960 0.000 0.000 0.283 54 G C 0.285 175.197 174.900 0.020 0.000 1.309 54 G CA -0.394 44.715 45.100 0.015 0.000 1.022 54 G HN 0.685 nan 8.290 nan 0.000 0.501 55 D N -0.713 119.711 120.400 0.040 0.000 2.182 55 D HA -0.168 4.472 4.640 0.000 0.000 0.201 55 D C 2.450 178.775 176.300 0.043 0.000 0.986 55 D CA 1.659 55.683 54.000 0.041 0.000 0.847 55 D CB 0.122 40.951 40.800 0.049 0.000 0.942 55 D HN 0.292 nan 8.370 nan 0.000 0.467 56 S N 0.480 116.205 115.700 0.042 0.000 2.368 56 S HA -0.167 4.303 4.470 0.000 0.000 0.224 56 S C 1.766 176.382 174.600 0.026 0.000 1.029 56 S CA 1.139 59.358 58.200 0.032 0.000 0.988 56 S CB 0.085 63.300 63.200 0.026 0.000 0.838 56 S HN 0.044 nan 8.310 nan 0.000 0.462 57 E N 1.176 121.388 120.200 0.019 0.000 2.110 57 E HA 0.009 4.359 4.350 0.000 0.000 0.193 57 E C 1.873 178.493 176.600 0.033 0.000 0.988 57 E CA 1.081 57.485 56.400 0.007 0.000 0.804 57 E CB -0.292 29.396 29.700 -0.021 0.000 0.745 57 E HN 0.595 nan 8.360 nan 0.000 0.458 58 I N 0.300 120.896 120.570 0.043 0.000 2.286 58 I HA -0.231 3.939 4.170 0.000 0.000 0.245 58 I C 1.935 178.157 176.117 0.175 0.000 1.104 58 I CA 1.228 62.589 61.300 0.102 0.000 1.397 58 I CB -0.364 37.681 38.000 0.075 0.000 1.072 58 I HN 0.111 nan 8.210 nan 0.000 0.417 59 T N 0.898 115.517 114.554 0.108 0.000 2.708 59 T HA -0.129 4.221 4.350 0.000 0.000 0.266 59 T C 2.083 176.840 174.700 0.096 0.000 1.037 59 T CA 1.448 63.603 62.100 0.092 0.000 1.146 59 T CB -0.321 68.584 68.868 0.060 0.000 0.865 59 T HN 0.453 nan 8.240 nan 0.000 0.435 60 A N 1.321 124.193 122.820 0.087 0.000 1.933 60 A HA 0.186 4.506 4.320 0.000 0.000 0.218 60 A C 2.584 180.261 177.584 0.156 0.000 1.175 60 A CA 1.771 53.865 52.037 0.095 0.000 0.628 60 A CB -0.946 18.085 19.000 0.052 0.000 0.814 60 A HN 0.510 nan 8.150 nan 0.000 0.444 61 A N -0.468 122.467 122.820 0.192 0.000 1.897 61 A HA -0.062 4.258 4.320 0.000 0.000 0.215 61 A C 2.239 180.008 177.584 0.309 0.000 1.181 61 A CA 1.421 53.634 52.037 0.293 0.000 0.620 61 A CB -0.453 18.720 19.000 0.289 0.000 0.821 61 A HN 0.535 nan 8.150 nan 0.000 0.443 62 R N -0.122 120.481 120.500 0.172 0.000 2.073 62 R HA -0.169 4.171 4.340 0.000 0.000 0.234 62 R C 1.757 177.978 176.300 -0.133 0.000 1.134 62 R CA 1.799 57.700 56.100 -0.331 0.000 0.952 62 R CB -0.366 29.789 30.300 -0.242 0.000 0.850 62 R HN 0.475 nan 8.270 nan 0.000 0.433 63 N N -0.001 118.705 118.700 0.009 0.000 2.069 63 N HA -0.229 4.511 4.740 0.000 0.000 0.191 63 N C 1.491 177.036 175.510 0.059 0.000 1.031 63 N CA 1.503 54.570 53.050 0.029 0.000 0.852 63 N CB -0.596 37.930 38.487 0.065 0.000 1.018 63 N HN 0.336 nan 8.380 nan 0.000 0.423 64 Y N 0.730 121.052 120.300 0.037 0.000 2.153 64 Y HA 0.034 4.584 4.550 0.000 0.000 0.289 64 Y C 2.195 178.145 175.900 0.083 0.000 1.127 64 Y CA 1.788 59.934 58.100 0.077 0.000 1.131 64 Y CB -0.328 38.221 38.460 0.148 0.000 0.995 64 Y HN 0.065 nan 8.280 nan 0.000 0.505 65 A N -0.694 122.297 122.820 0.285 0.000 1.984 65 A HA 0.049 4.369 4.320 0.000 0.000 0.214 65 A C 1.734 179.314 177.584 -0.007 0.000 1.173 65 A CA 1.290 53.461 52.037 0.224 0.000 0.673 65 A CB -0.100 19.157 19.000 0.428 0.000 0.830 65 A HN 0.454 nan 8.150 nan 0.000 0.453 66 E N -1.084 119.033 120.200 -0.138 0.000 2.539 66 E HA 0.323 4.673 4.350 0.000 0.000 0.215 66 E C 0.709 177.235 176.600 -0.123 0.000 0.965 66 E CA 0.649 56.944 56.400 -0.175 0.000 1.019 66 E CB 0.550 30.042 29.700 -0.347 0.000 1.059 66 E HN 0.688 nan 8.360 nan 0.000 0.496 67 G N 1.162 109.898 108.800 -0.108 0.000 2.705 67 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 67 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 67 G C 0.857 175.721 174.900 -0.060 0.000 1.285 67 G CA -0.078 44.977 45.100 -0.076 0.000 0.800 67 G HN 0.206 nan 8.290 nan 0.000 0.611 68 A N 0.467 123.265 122.820 -0.036 0.000 1.903 68 A HA 0.142 4.462 4.320 0.000 0.000 0.219 68 A C 2.745 180.318 177.584 -0.019 0.000 1.191 68 A CA 2.904 54.929 52.037 -0.020 0.000 0.638 68 A CB -0.771 18.222 19.000 -0.011 0.000 0.823 68 A HN 2.463 nan 8.150 nan 0.000 0.451 69 G N -1.172 107.615 108.800 -0.021 0.000 2.985 69 G HA2 0.401 4.361 3.960 0.000 0.000 0.209 69 G HA3 0.401 4.361 3.960 0.000 0.000 0.209 69 G C 0.755 175.652 174.900 -0.006 0.000 1.165 69 G CA 0.705 45.797 45.100 -0.015 0.000 0.776 69 G HN 0.778 nan 8.290 nan 0.000 0.541 70 G N -0.210 108.581 108.800 -0.015 0.000 2.516 70 G HA2 0.502 4.462 3.960 0.000 0.000 0.276 70 G HA3 0.502 4.462 3.960 0.000 0.000 0.276 70 G C -0.768 174.191 174.900 0.099 0.000 1.390 70 G CA -0.548 44.557 45.100 0.008 0.000 1.050 70 G HN 0.666 nan 8.290 nan 0.000 0.519 71 F N -2.103 117.743 119.950 -0.173 0.000 2.669 71 F HA 0.541 5.068 4.527 0.000 0.000 0.315 71 F C -1.993 173.733 175.800 -0.124 0.000 1.109 71 F CA -1.547 56.371 58.000 -0.138 0.000 1.028 71 F CB 0.916 39.886 39.000 -0.050 0.000 1.287 71 F HN 0.316 nan 8.300 nan 0.000 0.452 72 F N 5.199 124.851 119.950 -0.497 0.000 2.472 72 F HA 0.371 4.898 4.527 0.000 0.000 0.364 72 F C 1.419 176.615 175.800 -1.006 0.000 1.090 72 F CA -0.149 57.525 58.000 -0.544 0.000 1.188 72 F CB 1.374 40.210 39.000 -0.274 0.000 1.105 72 F HN 0.626 nan 8.300 nan 0.000 0.536 73 K N 2.032 122.071 120.400 -0.601 0.000 2.209 73 K HA -0.108 4.212 4.320 0.000 0.000 0.204 73 K C 1.942 178.384 176.600 -0.263 0.000 1.048 73 K CA 1.199 57.176 56.287 -0.516 0.000 0.940 73 K CB -0.061 32.320 32.500 -0.199 0.000 0.729 73 K HN 0.885 nan 8.250 nan 0.000 0.451 74 G N 0.868 109.557 108.800 -0.185 0.000 2.726 74 G HA2 -0.065 3.895 3.960 0.000 0.000 0.221 74 G HA3 -0.065 3.895 3.960 0.000 0.000 0.221 74 G C 1.387 176.208 174.900 -0.131 0.000 1.327 74 G CA -0.131 44.884 45.100 -0.142 0.000 0.884 74 G HN 0.031 nan 8.290 nan 0.000 0.581 75 I N 1.509 121.979 120.570 -0.168 0.000 2.185 75 I HA -0.186 3.984 4.170 0.000 0.000 0.246 75 I C 1.697 177.799 176.117 -0.025 0.000 1.088 75 I CA 1.433 62.648 61.300 -0.142 0.000 1.347 75 I CB -0.106 37.723 38.000 -0.286 0.000 1.041 75 I HN 0.108 nan 8.210 nan 0.000 0.415 76 D N 0.526 120.944 120.400 0.029 0.000 2.349 76 D HA 0.087 4.727 4.640 0.000 0.000 0.215 76 D C 1.803 178.233 176.300 0.218 0.000 1.016 76 D CA 0.622 54.707 54.000 0.142 0.000 0.870 76 D CB 0.278 41.238 40.800 0.268 0.000 0.917 76 D HN 0.303 nan 8.370 nan 0.000 0.524 77 A N 0.179 123.071 122.820 0.121 0.000 2.251 77 A HA 0.145 4.465 4.320 0.000 0.000 0.209 77 A C 0.762 178.390 177.584 0.073 0.000 1.187 77 A CA -0.119 52.022 52.037 0.174 0.000 0.823 77 A CB -0.258 18.806 19.000 0.107 0.000 0.846 77 A HN 0.092 nan 8.150 nan 0.000 0.486 78 L N 1.124 122.381 121.223 0.057 0.000 2.313 78 L HA 0.231 4.571 4.340 0.000 0.000 0.282 78 L C -0.878 176.046 176.870 0.090 0.000 1.092 78 L CA -1.316 53.565 54.840 0.069 0.000 0.831 78 L CB 0.801 42.891 42.059 0.052 0.000 1.159 78 L HN 0.136 nan 8.230 nan 0.000 0.442 79 P HA -0.092 nan 4.420 nan 0.000 0.217 79 P C 0.175 177.516 177.300 0.068 0.000 1.151 79 P CA 0.920 64.079 63.100 0.098 0.000 0.828 79 P CB 0.426 32.202 31.700 0.127 0.000 0.788 80 L N 1.407 122.669 121.223 0.064 0.000 2.264 80 L HA 0.322 4.662 4.340 0.000 0.000 0.289 80 L C 0.734 177.618 176.870 0.023 0.000 1.044 80 L CA 0.175 55.036 54.840 0.035 0.000 0.807 80 L CB 0.495 42.569 42.059 0.024 0.000 1.192 80 L HN 0.064 nan 8.230 nan 0.000 0.425 81 T N -0.186 114.378 114.554 0.017 0.000 2.907 81 T HA 0.942 5.292 4.350 0.000 0.000 0.292 81 T C -0.032 174.671 174.700 0.005 0.000 1.043 81 T CA -0.638 61.465 62.100 0.005 0.000 1.003 81 T CB 2.737 71.613 68.868 0.013 0.000 1.084 81 T HN 0.753 nan 8.240 nan 0.000 0.483 82 G N 0.325 109.119 108.800 -0.009 0.000 2.682 82 G HA2 0.612 4.572 3.960 0.000 0.000 0.303 82 G HA3 0.612 4.572 3.960 0.000 0.000 0.303 82 G C -2.143 172.760 174.900 0.006 0.000 1.341 82 G CA -0.923 44.183 45.100 0.010 0.000 0.784 82 G HN 0.739 nan 8.290 nan 0.000 0.497 83 Q N -0.695 119.137 119.800 0.054 0.000 2.372 83 Q HA 0.640 4.980 4.340 0.000 0.000 0.273 83 Q C -1.401 174.729 176.000 0.218 0.000 1.078 83 Q CA -0.797 55.066 55.803 0.101 0.000 0.806 83 Q CB 2.668 31.471 28.738 0.109 0.000 1.332 83 Q HN 0.728 nan 8.270 nan 0.000 0.435 84 Y N -1.722 118.641 120.300 0.105 0.000 2.553 84 Y HA 0.809 5.359 4.550 0.000 0.000 0.347 84 Y C -0.759 175.235 175.900 0.156 0.000 1.019 84 Y CA -1.923 56.250 58.100 0.122 0.000 1.032 84 Y CB 0.407 38.937 38.460 0.116 0.000 1.284 84 Y HN 0.575 nan 8.280 nan 0.000 0.466 85 T N 0.126 114.754 114.554 0.123 0.000 2.882 85 T HA 0.467 4.817 4.350 0.000 0.000 0.287 85 T C -0.451 174.111 174.700 -0.230 0.000 0.992 85 T CA -0.092 61.991 62.100 -0.029 0.000 1.076 85 T CB 0.588 69.534 68.868 0.131 0.000 0.961 85 T HN 0.983 nan 8.240 nan 0.000 0.490 86 H N -0.888 118.127 119.070 -0.092 0.000 2.865 86 H HA 0.290 4.846 4.556 0.000 0.000 0.247 86 H C -0.300 174.961 175.328 -0.111 0.000 1.181 86 H CA -1.205 54.725 56.048 -0.197 0.000 0.975 86 H CB -1.275 28.425 29.762 -0.104 0.000 1.899 86 H HN 0.727 nan 8.280 nan 0.000 0.651 87 Y N 0.665 120.925 120.300 -0.067 0.000 2.683 87 Y HA 0.492 5.042 4.550 0.000 0.000 0.340 87 Y C 0.450 176.341 175.900 -0.015 0.000 1.245 87 Y CA -0.645 57.447 58.100 -0.013 0.000 1.485 87 Y CB 0.385 38.837 38.460 -0.013 0.000 1.328 87 Y HN 0.323 nan 8.280 nan 0.000 0.603 88 A N 4.055 126.942 122.820 0.112 0.000 2.580 88 A HA 0.847 5.167 4.320 0.000 0.000 0.275 88 A C -0.946 176.681 177.584 0.072 0.000 1.321 88 A CA -1.095 50.959 52.037 0.027 0.000 0.924 88 A CB 0.571 19.581 19.000 0.017 0.000 1.512 88 A HN 0.820 nan 8.150 nan 0.000 0.492 89 L N 0.309 121.553 121.223 0.034 0.000 2.388 89 L HA 0.366 4.706 4.340 0.000 0.000 0.264 89 L C -0.128 176.757 176.870 0.024 0.000 0.998 89 L CA -0.829 54.025 54.840 0.024 0.000 0.817 89 L CB 1.803 43.876 42.059 0.023 0.000 1.338 89 L HN 0.772 nan 8.230 nan 0.000 0.414 90 N N 2.323 121.012 118.700 -0.018 0.000 2.470 90 N HA 0.011 4.751 4.740 0.000 0.000 0.268 90 N C 0.612 176.105 175.510 -0.029 0.000 1.136 90 N CA 0.170 53.207 53.050 -0.022 0.000 0.961 90 N CB 1.437 39.896 38.487 -0.047 0.000 1.067 90 N HN 0.672 nan 8.380 nan 0.000 0.468 91 K N 4.137 124.502 120.400 -0.059 0.000 2.063 91 K HA -0.163 4.157 4.320 0.000 0.000 0.208 91 K C 1.297 177.816 176.600 -0.134 0.000 1.048 91 K CA 1.406 57.589 56.287 -0.172 0.000 0.928 91 K CB 0.208 32.423 32.500 -0.473 0.000 0.713 91 K HN 0.543 nan 8.250 nan 0.000 0.442 92 K N -0.460 119.878 120.400 -0.104 0.000 1.984 92 K HA -0.101 4.219 4.320 0.000 0.000 0.209 92 K C 2.274 178.851 176.600 -0.038 0.000 1.046 92 K CA 1.956 58.202 56.287 -0.068 0.000 0.934 92 K CB -0.348 32.117 32.500 -0.058 0.000 0.717 92 K HN 0.367 nan 8.250 nan 0.000 0.438 93 T N -2.529 112.003 114.554 -0.035 0.000 3.067 93 T HA 0.125 4.475 4.350 0.000 0.000 0.257 93 T C 1.511 176.200 174.700 -0.018 0.000 1.105 93 T CA 0.709 62.795 62.100 -0.022 0.000 1.104 93 T CB 0.145 68.998 68.868 -0.025 0.000 0.925 93 T HN 0.430 nan 8.240 nan 0.000 0.498 94 G N 1.432 110.216 108.800 -0.027 0.000 2.155 94 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 94 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 94 G C 0.008 174.894 174.900 -0.023 0.000 0.983 94 G CA 0.442 45.528 45.100 -0.024 0.000 0.676 94 G HN 0.683 nan 8.290 nan 0.000 0.528 95 K N 0.594 120.970 120.400 -0.040 0.000 2.098 95 K HA 0.458 4.778 4.320 0.000 0.000 0.257 95 K C -2.381 174.152 176.600 -0.111 0.000 0.999 95 K CA -1.984 54.263 56.287 -0.066 0.000 0.924 95 K CB 0.890 33.350 32.500 -0.066 0.000 1.028 95 K HN -0.016 nan 8.250 nan 0.000 0.466 96 P HA -0.035 nan 4.420 nan 0.000 0.268 96 P C -1.132 175.859 177.300 -0.515 0.000 1.205 96 P CA 0.143 63.058 63.100 -0.309 0.000 0.771 96 P CB 0.463 31.836 31.700 -0.546 0.000 0.858 97 D N 1.705 121.905 120.400 -0.333 0.000 2.453 97 D HA 0.147 4.788 4.640 0.000 0.000 0.238 97 D C 0.251 176.428 176.300 -0.205 0.000 1.088 97 D CA -0.512 53.322 54.000 -0.276 0.000 0.854 97 D CB 0.390 41.145 40.800 -0.076 0.000 1.076 97 D HN 0.236 nan 8.370 nan 0.000 0.533 98 Y N 1.572 121.914 120.300 0.071 0.000 2.384 98 Y HA -0.026 4.524 4.550 0.000 0.000 0.289 98 Y C 1.026 176.992 175.900 0.109 0.000 1.152 98 Y CA 0.447 58.593 58.100 0.077 0.000 1.258 98 Y CB 0.012 38.488 38.460 0.026 0.000 0.979 98 Y HN 0.153 nan 8.280 nan 0.000 0.549 99 V N 0.402 120.440 119.914 0.208 0.000 2.349 99 V HA 0.215 4.335 4.120 0.000 0.000 0.284 99 V C 0.247 176.425 176.094 0.141 0.000 1.014 99 V CA -0.998 61.417 62.300 0.192 0.000 0.826 99 V CB 1.211 33.124 31.823 0.151 0.000 1.009 99 V HN 0.056 nan 8.190 nan 0.000 0.431 100 T N 3.357 118.016 114.554 0.176 0.000 2.849 100 T HA 0.312 4.662 4.350 0.000 0.000 0.284 100 T C -0.154 174.583 174.700 0.062 0.000 1.004 100 T CA -0.413 61.752 62.100 0.109 0.000 1.021 100 T CB 0.942 69.894 68.868 0.141 0.000 1.013 100 T HN 0.926 nan 8.240 nan 0.000 0.527 101 D N 0.612 121.036 120.400 0.041 0.000 2.549 101 D HA 0.311 4.951 4.640 0.000 0.000 0.270 101 D C 1.042 177.390 176.300 0.080 0.000 1.181 101 D CA -0.576 53.470 54.000 0.078 0.000 1.070 101 D CB 0.580 41.397 40.800 0.029 0.000 1.154 101 D HN 0.443 nan 8.370 nan 0.000 0.602 102 S N -0.553 115.246 115.700 0.165 0.000 2.428 102 S HA 0.012 4.482 4.470 0.000 0.000 0.230 102 S C 1.927 176.521 174.600 -0.010 0.000 1.014 102 S CA 0.792 59.098 58.200 0.178 0.000 0.957 102 S CB -0.461 62.885 63.200 0.244 0.000 0.784 102 S HN 0.659 nan 8.310 nan 0.000 0.499 103 A N 2.131 124.901 122.820 -0.083 0.000 1.855 103 A HA 0.224 4.544 4.320 0.000 0.000 0.215 103 A C 2.436 179.882 177.584 -0.229 0.000 1.191 103 A CA 1.557 53.486 52.037 -0.179 0.000 0.613 103 A CB -1.282 17.611 19.000 -0.179 0.000 0.829 103 A HN 0.544 nan 8.150 nan 0.000 0.442 104 A N 0.269 122.975 122.820 -0.190 0.000 1.933 104 A HA -0.076 4.244 4.320 0.000 0.000 0.218 104 A C 2.486 179.943 177.584 -0.211 0.000 1.175 104 A CA 2.338 54.248 52.037 -0.211 0.000 0.628 104 A CB -0.904 18.007 19.000 -0.148 0.000 0.814 104 A HN 0.864 nan 8.150 nan 0.000 0.444 105 S N 0.279 115.893 115.700 -0.143 0.000 2.371 105 S HA 0.084 4.554 4.470 0.000 0.000 0.224 105 S C 2.145 176.461 174.600 -0.473 0.000 1.029 105 S CA 1.117 59.248 58.200 -0.115 0.000 0.978 105 S CB -0.738 62.531 63.200 0.115 0.000 0.833 105 S HN 0.842 nan 8.310 nan 0.000 0.466 106 A N 1.878 124.263 122.820 -0.726 0.000 1.933 106 A HA -0.041 4.279 4.320 0.000 0.000 0.218 106 A C 2.388 179.293 177.584 -1.131 0.000 1.175 106 A CA 2.043 53.184 52.037 -1.494 0.000 0.628 106 A CB -1.617 16.936 19.000 -0.744 0.000 0.814 106 A HN 0.533 nan 8.150 nan 0.000 0.444 107 T N 0.183 114.362 114.554 -0.624 0.000 2.788 107 T HA 0.007 4.357 4.350 0.000 0.000 0.268 107 T C 2.217 176.668 174.700 -0.416 0.000 1.044 107 T CA 1.430 63.259 62.100 -0.452 0.000 1.139 107 T CB -0.418 68.247 68.868 -0.339 0.000 0.867 107 T HN 0.604 nan 8.240 nan 0.000 0.454 108 A N 1.568 124.164 122.820 -0.373 0.000 1.865 108 A HA -0.127 4.193 4.320 0.000 0.000 0.217 108 A C 2.153 179.670 177.584 -0.111 0.000 1.191 108 A CA 1.968 53.867 52.037 -0.230 0.000 0.623 108 A CB -1.151 17.752 19.000 -0.162 0.000 0.826 108 A HN 0.860 nan 8.150 nan 0.000 0.444 109 W N 1.027 122.329 121.300 0.004 0.000 2.584 109 W HA 0.048 4.708 4.660 0.000 0.000 0.264 109 W C 1.873 178.491 176.519 0.166 0.000 1.264 109 W CA 1.246 58.655 57.345 0.108 0.000 1.306 109 W CB -0.926 28.623 29.460 0.147 0.000 1.110 109 W HN 0.344 nan 8.180 nan 0.000 0.606 110 S N -0.254 115.313 115.700 -0.222 0.000 2.478 110 S HA -0.035 4.435 4.470 0.000 0.000 0.222 110 S C 1.583 176.204 174.600 0.036 0.000 1.008 110 S CA 1.148 59.347 58.200 -0.003 0.000 0.928 110 S CB -0.916 62.170 63.200 -0.190 0.000 0.781 110 S HN 0.402 nan 8.310 nan 0.000 0.518 111 T N -4.048 110.312 114.554 -0.324 0.000 2.954 111 T HA 0.530 4.880 4.350 0.000 0.000 0.252 111 T C 1.533 175.342 174.700 -1.484 0.000 0.983 111 T CA 0.741 62.408 62.100 -0.721 0.000 0.941 111 T CB 0.119 68.763 68.868 -0.373 0.000 1.141 111 T HN 1.212 nan 8.240 nan 0.000 0.500 112 G N 0.716 108.916 108.800 -1.000 0.000 2.141 112 G HA2 -0.126 3.834 3.960 0.000 0.000 0.242 112 G HA3 -0.126 3.834 3.960 0.000 0.000 0.242 112 G C -0.001 174.749 174.900 -0.250 0.000 0.982 112 G CA 0.089 44.780 45.100 -0.683 0.000 0.662 112 G HN 1.267 nan 8.290 nan 0.000 0.527 113 V N 0.313 120.023 119.914 -0.341 0.000 2.709 113 V HA 0.724 4.844 4.120 0.000 0.000 0.308 113 V C -0.013 175.943 176.094 -0.229 0.000 1.062 113 V CA -1.245 60.890 62.300 -0.275 0.000 0.901 113 V CB 1.702 33.256 31.823 -0.448 0.000 1.003 113 V HN 0.187 nan 8.190 nan 0.000 0.425 114 K N 2.733 123.028 120.400 -0.175 0.000 2.180 114 K HA 0.530 4.851 4.320 0.000 0.000 0.251 114 K C -0.060 176.453 176.600 -0.145 0.000 1.014 114 K CA 0.011 56.198 56.287 -0.166 0.000 0.913 114 K CB 1.439 33.859 32.500 -0.134 0.000 1.008 114 K HN 0.908 nan 8.250 nan 0.000 0.490 115 T N -0.499 113.976 114.554 -0.132 0.000 2.637 115 T HA 0.404 4.754 4.350 0.000 0.000 0.303 115 T C -1.644 173.024 174.700 -0.054 0.000 1.288 115 T CA -0.725 61.312 62.100 -0.106 0.000 1.040 115 T CB 0.222 68.965 68.868 -0.208 0.000 1.644 115 T HN 0.434 nan 8.240 nan 0.000 0.480 116 Y N 0.904 121.155 120.300 -0.082 0.000 2.376 116 Y HA 0.725 5.275 4.550 0.000 0.000 0.325 116 Y C 0.308 176.174 175.900 -0.057 0.000 1.199 116 Y CA -1.371 56.691 58.100 -0.065 0.000 1.206 116 Y CB 0.140 38.565 38.460 -0.059 0.000 1.229 116 Y HN 0.360 nan 8.280 nan 0.000 0.480 117 N N 1.455 120.187 118.700 0.053 0.000 2.411 117 N HA 0.277 5.017 4.740 0.000 0.000 0.261 117 N C 1.027 176.519 175.510 -0.030 0.000 1.248 117 N CA 1.446 54.485 53.050 -0.017 0.000 0.885 117 N CB 0.820 39.323 38.487 0.025 0.000 1.062 117 N HN 1.123 nan 8.380 nan 0.000 0.471 118 G N 0.116 108.835 108.800 -0.136 0.000 2.213 118 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 118 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 118 G C 0.165 174.913 174.900 -0.254 0.000 0.992 118 G CA 0.080 45.113 45.100 -0.113 0.000 0.632 118 G HN 0.888 nan 8.290 nan 0.000 0.511 119 A N 0.528 122.985 122.820 -0.604 0.000 2.363 119 A HA 0.752 5.072 4.320 0.000 0.000 0.270 119 A C 0.096 177.451 177.584 -0.383 0.000 1.121 119 A CA 0.029 51.656 52.037 -0.682 0.000 0.800 119 A CB 0.465 18.697 19.000 -1.279 0.000 1.052 119 A HN 0.820 nan 8.150 nan 0.000 0.493 120 L N 2.717 123.788 121.223 -0.253 0.000 2.318 120 L HA 0.519 4.859 4.340 0.000 0.000 0.277 120 L C 1.170 177.919 176.870 -0.201 0.000 1.008 120 L CA 0.226 54.931 54.840 -0.225 0.000 0.846 120 L CB 1.365 43.312 42.059 -0.187 0.000 1.220 120 L HN 1.195 nan 8.230 nan 0.000 0.423 121 G N 2.835 111.500 108.800 -0.226 0.000 2.155 121 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 121 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 121 G C -0.036 174.925 174.900 0.101 0.000 0.983 121 G CA 0.356 45.359 45.100 -0.161 0.000 0.676 121 G HN 0.627 nan 8.290 nan 0.000 0.528 122 V N -2.167 117.760 119.914 0.023 0.000 2.914 122 V HA 0.845 4.965 4.120 0.000 0.000 0.314 122 V C 0.205 176.340 176.094 0.069 0.000 1.084 122 V CA -0.617 61.748 62.300 0.109 0.000 0.963 122 V CB 2.033 33.915 31.823 0.098 0.000 1.025 122 V HN 0.368 nan 8.190 nan 0.000 0.432 123 D N 2.586 123.088 120.400 0.171 0.000 2.440 123 D HA 0.185 4.825 4.640 0.000 0.000 0.269 123 D C 1.335 177.696 176.300 0.101 0.000 1.249 123 D CA -0.093 53.955 54.000 0.080 0.000 1.055 123 D CB 0.478 41.347 40.800 0.114 0.000 1.104 123 D HN 0.797 nan 8.370 nan 0.000 0.561 124 I N -3.242 117.314 120.570 -0.022 0.000 2.916 124 I HA -0.112 4.058 4.170 0.000 0.000 0.267 124 I C 0.888 176.953 176.117 -0.085 0.000 1.263 124 I CA 0.885 62.183 61.300 -0.003 0.000 1.471 124 I CB -0.521 37.385 38.000 -0.156 0.000 1.089 124 I HN 0.212 nan 8.210 nan 0.000 0.468 125 H N 1.787 120.920 119.070 0.105 0.000 2.551 125 H HA 0.235 4.791 4.556 0.000 0.000 0.271 125 H C 0.328 175.695 175.328 0.066 0.000 0.984 125 H CA 0.251 56.334 56.048 0.058 0.000 1.164 125 H CB -0.036 29.755 29.762 0.049 0.000 1.437 125 H HN 0.536 nan 8.280 nan 0.000 0.550 126 E N 0.151 120.469 120.200 0.197 0.000 3.413 126 E HA -0.178 4.172 4.350 0.000 0.000 0.300 126 E C -0.313 176.352 176.600 0.109 0.000 0.891 126 E CA 0.406 56.906 56.400 0.166 0.000 1.050 126 E CB -1.034 28.741 29.700 0.126 0.000 1.534 126 E HN 0.440 nan 8.360 nan 0.000 0.436 127 K N 1.468 121.935 120.400 0.110 0.000 2.205 127 K HA 0.239 4.559 4.320 0.000 0.000 0.279 127 K C -0.181 176.374 176.600 -0.074 0.000 1.027 127 K CA -0.656 55.630 56.287 -0.002 0.000 0.932 127 K CB 0.731 33.221 32.500 -0.017 0.000 1.032 127 K HN -0.041 nan 8.250 nan 0.000 0.466 128 D N 1.797 122.092 120.400 -0.175 0.000 2.372 128 D HA 0.140 4.780 4.640 0.000 0.000 0.243 128 D C -0.166 175.882 176.300 -0.419 0.000 1.121 128 D CA 0.440 54.318 54.000 -0.203 0.000 0.898 128 D CB 0.545 41.131 40.800 -0.356 0.000 1.202 128 D HN 0.320 nan 8.370 nan 0.000 0.428 129 H N 0.160 119.225 119.070 -0.008 0.000 2.851 129 H HA 0.324 4.880 4.556 0.000 0.000 0.372 129 H C -2.385 172.984 175.328 0.068 0.000 1.158 129 H CA -1.662 54.374 56.048 -0.020 0.000 1.159 129 H CB 1.893 31.616 29.762 -0.065 0.000 1.757 129 H HN 0.108 nan 8.280 nan 0.000 0.546 130 P HA 0.010 nan 4.420 nan 0.000 0.271 130 P C 0.176 177.563 177.300 0.146 0.000 1.220 130 P CA -0.115 63.071 63.100 0.144 0.000 0.768 130 P CB 0.535 32.292 31.700 0.095 0.000 0.848 131 T N 0.110 114.747 114.554 0.138 0.000 2.874 131 T HA 0.213 4.563 4.350 0.000 0.000 0.281 131 T C 1.150 175.896 174.700 0.075 0.000 0.994 131 T CA -0.560 61.589 62.100 0.080 0.000 1.015 131 T CB 0.443 69.305 68.868 -0.011 0.000 1.028 131 T HN 0.158 nan 8.240 nan 0.000 0.523 132 I N 1.255 121.852 120.570 0.045 0.000 2.335 132 I HA -0.037 4.133 4.170 0.000 0.000 0.251 132 I C 2.058 177.913 176.117 -0.437 0.000 1.129 132 I CA 1.164 62.322 61.300 -0.237 0.000 1.402 132 I CB -0.541 37.227 38.000 -0.386 0.000 1.069 132 I HN 0.798 nan 8.210 nan 0.000 0.424 133 L N -0.031 120.967 121.223 -0.375 0.000 2.056 133 L HA -0.201 4.139 4.340 0.000 0.000 0.207 133 L C 2.384 179.199 176.870 -0.091 0.000 1.078 133 L CA 1.564 56.246 54.840 -0.264 0.000 0.749 133 L CB -0.452 41.586 42.059 -0.035 0.000 0.901 133 L HN 0.242 nan 8.230 nan 0.000 0.433 134 E N -0.377 119.802 120.200 -0.034 0.000 2.058 134 E HA -0.282 4.068 4.350 0.000 0.000 0.194 134 E C 2.190 178.787 176.600 -0.005 0.000 0.997 134 E CA 1.952 58.360 56.400 0.014 0.000 0.801 134 E CB -0.208 29.527 29.700 0.057 0.000 0.746 134 E HN 0.552 nan 8.360 nan 0.000 0.450 135 M N 0.288 119.871 119.600 -0.029 0.000 2.159 135 M HA -0.133 4.347 4.480 0.000 0.000 0.263 135 M C 2.488 178.756 176.300 -0.054 0.000 1.063 135 M CA 1.349 56.627 55.300 -0.036 0.000 1.110 135 M CB -0.215 32.353 32.600 -0.054 0.000 1.374 135 M HN 0.132 nan 8.290 nan 0.000 0.411 136 A N 0.662 123.426 122.820 -0.093 0.000 1.858 136 A HA -0.211 4.109 4.320 0.000 0.000 0.216 136 A C 2.148 179.737 177.584 0.008 0.000 1.190 136 A CA 2.059 54.064 52.037 -0.053 0.000 0.617 136 A CB -0.682 18.276 19.000 -0.070 0.000 0.827 136 A HN 0.443 nan 8.150 nan 0.000 0.443 137 K N -0.345 120.065 120.400 0.018 0.000 2.103 137 K HA -0.101 4.219 4.320 0.000 0.000 0.207 137 K C 2.043 178.660 176.600 0.027 0.000 1.048 137 K CA 1.290 57.599 56.287 0.038 0.000 0.930 137 K CB -0.310 32.216 32.500 0.044 0.000 0.716 137 K HN 0.384 nan 8.250 nan 0.000 0.444 138 A N 0.691 123.521 122.820 0.016 0.000 1.930 138 A HA -0.009 4.311 4.320 0.000 0.000 0.217 138 A C 2.190 179.782 177.584 0.014 0.000 1.175 138 A CA 1.560 53.606 52.037 0.015 0.000 0.627 138 A CB -0.587 18.420 19.000 0.011 0.000 0.815 138 A HN 0.435 nan 8.150 nan 0.000 0.443 139 A N -2.058 120.768 122.820 0.010 0.000 2.206 139 A HA 0.392 4.712 4.320 0.000 0.000 0.211 139 A C 1.819 179.416 177.584 0.022 0.000 1.158 139 A CA 1.378 53.421 52.037 0.011 0.000 0.761 139 A CB -0.757 18.243 19.000 0.001 0.000 0.801 139 A HN 1.813 nan 8.150 nan 0.000 0.473 140 G N -2.203 106.615 108.800 0.029 0.000 2.218 140 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 140 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 140 G C -0.047 174.887 174.900 0.057 0.000 0.994 140 G CA 0.016 45.138 45.100 0.038 0.000 0.637 140 G HN 0.308 nan 8.290 nan 0.000 0.505 141 L N 1.869 123.132 121.223 0.068 0.000 2.461 141 L HA 0.663 5.003 4.340 0.000 0.000 0.272 141 L C 1.283 178.231 176.870 0.131 0.000 1.197 141 L CA 0.611 55.516 54.840 0.108 0.000 0.836 141 L CB 0.573 42.701 42.059 0.115 0.000 1.105 141 L HN 0.584 nan 8.230 nan 0.000 0.477 142 A N 1.532 124.455 122.820 0.172 0.000 2.332 142 A HA 0.651 4.971 4.320 0.000 0.000 0.258 142 A C 0.057 177.775 177.584 0.224 0.000 1.087 142 A CA 0.016 52.146 52.037 0.155 0.000 0.802 142 A CB 0.114 19.187 19.000 0.123 0.000 1.042 142 A HN 0.780 nan 8.150 nan 0.000 0.489 143 T N -1.244 113.421 114.554 0.185 0.000 2.912 143 T HA 0.724 5.074 4.350 0.000 0.000 0.299 143 T C -0.264 174.546 174.700 0.184 0.000 1.052 143 T CA -0.009 62.243 62.100 0.254 0.000 0.996 143 T CB 1.716 70.729 68.868 0.242 0.000 1.070 143 T HN 1.492 nan 8.240 nan 0.000 0.465 144 G N 0.664 109.581 108.800 0.194 0.000 2.563 144 G HA2 0.651 4.611 3.960 0.000 0.000 0.302 144 G HA3 0.651 4.611 3.960 0.000 0.000 0.302 144 G C -1.620 173.348 174.900 0.114 0.000 1.301 144 G CA -0.988 44.173 45.100 0.101 0.000 0.965 144 G HN 0.985 nan 8.290 nan 0.000 0.480 145 N N -0.343 118.412 118.700 0.091 0.000 2.549 145 N HA 0.448 5.188 4.740 0.000 0.000 0.290 145 N C -1.527 174.024 175.510 0.069 0.000 1.122 145 N CA -0.522 52.588 53.050 0.101 0.000 0.885 145 N CB 2.346 40.907 38.487 0.123 0.000 1.455 145 N HN 0.525 nan 8.380 nan 0.000 0.521 146 V N 1.758 121.704 119.914 0.053 0.000 2.789 146 V HA 0.894 5.014 4.120 0.000 0.000 0.311 146 V C -1.127 174.993 176.094 0.044 0.000 1.073 146 V CA -0.140 62.188 62.300 0.046 0.000 0.921 146 V CB 1.771 33.608 31.823 0.024 0.000 1.009 146 V HN 0.596 nan 8.190 nan 0.000 0.426 147 S N 2.523 118.253 115.700 0.050 0.000 2.565 147 S HA 0.508 4.978 4.470 0.000 0.000 0.269 147 S C 0.492 175.109 174.600 0.027 0.000 1.153 147 S CA 0.193 58.414 58.200 0.035 0.000 0.835 147 S CB 1.924 65.159 63.200 0.059 0.000 1.122 147 S HN 1.620 nan 8.310 nan 0.000 0.462 148 T N 0.465 115.014 114.554 -0.009 0.000 3.081 148 T HA 0.542 4.892 4.350 0.000 0.000 0.250 148 T C 0.829 175.520 174.700 -0.014 0.000 1.100 148 T CA 0.475 62.567 62.100 -0.013 0.000 1.038 148 T CB -0.086 68.753 68.868 -0.048 0.000 0.962 148 T HN 0.863 nan 8.240 nan 0.000 0.516 149 A N 1.146 123.944 122.820 -0.037 0.000 2.274 149 A HA 0.578 4.898 4.320 0.000 0.000 0.297 149 A C 0.040 177.644 177.584 0.033 0.000 1.191 149 A CA -0.826 51.179 52.037 -0.053 0.000 0.889 149 A CB 0.339 19.191 19.000 -0.247 0.000 1.294 149 A HN 0.466 nan 8.150 nan 0.000 0.506 150 E N -0.658 119.586 120.200 0.074 0.000 2.442 150 E HA 0.034 4.384 4.350 0.000 0.000 0.262 150 E C 0.340 176.983 176.600 0.071 0.000 1.004 150 E CA -0.365 56.091 56.400 0.094 0.000 0.928 150 E CB 0.320 30.110 29.700 0.150 0.000 0.937 150 E HN 0.453 nan 8.360 nan 0.000 0.446 151 L N 3.208 124.458 121.223 0.045 0.000 2.362 151 L HA -0.160 4.180 4.340 0.000 0.000 0.219 151 L C 1.612 178.449 176.870 -0.054 0.000 1.134 151 L CA 1.653 56.511 54.840 0.030 0.000 0.807 151 L CB -0.514 41.579 42.059 0.057 0.000 0.927 151 L HN 0.538 nan 8.230 nan 0.000 0.447 152 Q N -2.255 117.428 119.800 -0.196 0.000 2.451 152 Q HA -0.029 4.311 4.340 0.000 0.000 0.206 152 Q C 0.490 176.216 176.000 -0.456 0.000 0.947 152 Q CA 0.065 55.554 55.803 -0.523 0.000 0.937 152 Q CB -0.295 27.706 28.738 -1.228 0.000 1.025 152 Q HN 0.463 nan 8.270 nan 0.000 0.511 153 H N -0.377 118.564 119.070 -0.215 0.000 2.948 153 H HA 0.121 4.677 4.556 0.000 0.000 0.351 153 H C 1.236 176.544 175.328 -0.033 0.000 1.079 153 H CA 0.444 56.472 56.048 -0.033 0.000 1.407 153 H CB 0.790 30.579 29.762 0.046 0.000 1.373 153 H HN 0.141 nan 8.280 nan 0.000 0.605 154 A N 3.221 125.615 122.820 -0.709 0.000 1.915 154 A HA -0.290 4.030 4.320 0.000 0.000 0.220 154 A C 2.327 179.786 177.584 -0.208 0.000 1.198 154 A CA 2.552 54.334 52.037 -0.426 0.000 0.647 154 A CB -1.333 17.410 19.000 -0.429 0.000 0.825 154 A HN 0.876 nan 8.150 nan 0.000 0.456 155 T N 0.255 114.793 114.554 -0.027 0.000 2.668 155 T HA -0.073 4.277 4.350 0.000 0.000 0.262 155 T C -0.121 174.666 174.700 0.145 0.000 1.045 155 T CA 1.563 63.760 62.100 0.162 0.000 1.152 155 T CB -1.310 67.783 68.868 0.376 0.000 0.864 155 T HN 0.530 nan 8.240 nan 0.000 0.419 156 P HA 0.063 nan 4.420 nan 0.000 0.217 156 P C 1.556 178.875 177.300 0.033 0.000 1.151 156 P CA 1.263 64.431 63.100 0.114 0.000 0.828 156 P CB -0.226 31.537 31.700 0.105 0.000 0.788 157 A N 1.228 124.030 122.820 -0.030 0.000 1.892 157 A HA -0.152 4.168 4.320 0.000 0.000 0.218 157 A C 2.518 180.022 177.584 -0.132 0.000 1.188 157 A CA 2.471 54.448 52.037 -0.100 0.000 0.631 157 A CB -1.686 17.220 19.000 -0.156 0.000 0.822 157 A HN 0.225 nan 8.150 nan 0.000 0.447 158 A N -0.604 122.123 122.820 -0.154 0.000 2.084 158 A HA -0.062 4.258 4.320 0.000 0.000 0.221 158 A C 2.031 179.494 177.584 -0.202 0.000 1.161 158 A CA 1.546 53.448 52.037 -0.226 0.000 0.653 158 A CB -0.552 18.269 19.000 -0.299 0.000 0.802 158 A HN 0.520 nan 8.150 nan 0.000 0.457 159 L N -0.884 120.286 121.223 -0.089 0.000 2.341 159 L HA -0.021 4.319 4.340 0.000 0.000 0.214 159 L C 1.852 178.686 176.870 -0.060 0.000 1.115 159 L CA 1.070 55.891 54.840 -0.033 0.000 0.820 159 L CB 0.072 42.193 42.059 0.102 0.000 0.944 159 L HN 0.435 nan 8.230 nan 0.000 0.452 160 V N -5.086 114.777 119.914 -0.086 0.000 3.398 160 V HA 0.577 4.697 4.120 0.000 0.000 0.298 160 V C 0.427 176.457 176.094 -0.106 0.000 1.496 160 V CA -0.067 62.198 62.300 -0.058 0.000 1.044 160 V CB 0.179 32.002 31.823 -0.000 0.000 0.880 160 V HN 0.092 nan 8.190 nan 0.000 0.443 161 A N 0.011 122.690 122.820 -0.235 0.000 2.454 161 A HA 0.899 5.219 4.320 0.000 0.000 0.302 161 A C -1.381 175.952 177.584 -0.418 0.000 1.079 161 A CA -0.585 51.331 52.037 -0.201 0.000 0.731 161 A CB 1.209 20.133 19.000 -0.126 0.000 1.299 161 A HN 0.613 nan 8.150 nan 0.000 0.413 162 H N -0.073 118.970 119.070 -0.045 0.000 2.991 162 H HA 0.522 5.078 4.556 0.000 0.000 0.304 162 H C -0.384 174.924 175.328 -0.034 0.000 1.040 162 H CA -0.366 55.656 56.048 -0.044 0.000 1.410 162 H CB 1.501 31.243 29.762 -0.034 0.000 1.529 162 H HN 0.720 nan 8.280 nan 0.000 0.509 163 V N -0.011 119.923 119.914 0.033 0.000 3.130 163 V HA 0.509 4.629 4.120 0.000 0.000 0.310 163 V C 0.983 177.092 176.094 0.025 0.000 1.158 163 V CA -0.519 61.798 62.300 0.030 0.000 1.029 163 V CB 2.031 33.859 31.823 0.009 0.000 1.057 163 V HN 0.716 nan 8.190 nan 0.000 0.436 164 T N -1.988 112.604 114.554 0.064 0.000 3.067 164 T HA 0.223 4.573 4.350 0.000 0.000 0.257 164 T C 0.776 175.557 174.700 0.134 0.000 1.105 164 T CA 0.846 63.027 62.100 0.135 0.000 1.104 164 T CB -0.030 68.927 68.868 0.149 0.000 0.925 164 T HN 1.239 nan 8.240 nan 0.000 0.498 165 S N 0.859 116.597 115.700 0.064 0.000 2.619 165 S HA 0.373 4.843 4.470 0.000 0.000 0.280 165 S C 0.961 175.575 174.600 0.023 0.000 1.150 165 S CA -1.024 57.207 58.200 0.053 0.000 0.978 165 S CB 1.410 64.649 63.200 0.064 0.000 1.041 165 S HN 0.479 nan 8.310 nan 0.000 0.485 166 R N 3.657 124.157 120.500 -0.001 0.000 2.249 166 R HA -0.017 4.324 4.340 0.000 0.000 0.230 166 R C 0.992 177.368 176.300 0.127 0.000 1.121 166 R CA 1.227 57.336 56.100 0.015 0.000 0.997 166 R CB -0.415 29.869 30.300 -0.026 0.000 0.867 166 R HN 0.504 nan 8.270 nan 0.000 0.465 167 K N 0.459 120.908 120.400 0.082 0.000 2.486 167 K HA 0.048 4.368 4.320 0.000 0.000 0.194 167 K C 0.164 176.837 176.600 0.122 0.000 1.033 167 K CA 0.374 56.694 56.287 0.054 0.000 1.004 167 K CB 0.198 32.678 32.500 -0.033 0.000 0.798 167 K HN 0.171 nan 8.250 nan 0.000 0.495 168 c N 2.482 121.166 118.600 0.139 0.000 3.025 168 c HA 0.132 4.702 4.570 0.000 0.000 0.547 168 c C 1.382 175.575 174.090 0.171 0.000 1.058 168 c CA -0.889 55.509 56.329 0.116 0.000 1.164 168 c CB -2.313 40.230 42.510 0.055 0.000 1.405 168 c HN 0.346 nan 8.230 nan 0.000 0.610 169 Y N 1.856 122.127 120.300 -0.049 0.000 2.070 169 Y HA 0.074 4.624 4.550 0.000 0.000 0.279 169 Y C 1.944 177.787 175.900 -0.096 0.000 1.134 169 Y CA 1.892 59.953 58.100 -0.064 0.000 1.113 169 Y CB -0.806 37.626 38.460 -0.047 0.000 0.981 169 Y HN 0.523 nan 8.280 nan 0.000 0.487 170 G N -2.696 106.163 108.800 0.097 0.000 3.108 170 G HA2 0.371 4.331 3.960 0.000 0.000 0.268 170 G HA3 0.371 4.331 3.960 0.000 0.000 0.268 170 G C -2.107 172.788 174.900 -0.008 0.000 1.361 170 G CA -1.088 44.003 45.100 -0.016 0.000 1.047 170 G HN -0.138 nan 8.290 nan 0.000 0.540 171 P HA -0.154 nan 4.420 nan 0.000 0.215 171 P C 2.325 179.625 177.300 0.001 0.000 1.157 171 P CA 2.648 65.743 63.100 -0.008 0.000 0.874 171 P CB 0.091 31.786 31.700 -0.008 0.000 0.790 172 S N -0.728 114.973 115.700 0.001 0.000 2.382 172 S HA -0.118 4.352 4.470 0.000 0.000 0.228 172 S C 2.087 176.687 174.600 -0.000 0.000 1.027 172 S CA 1.271 59.471 58.200 0.000 0.000 0.991 172 S CB -1.414 61.785 63.200 -0.002 0.000 0.823 172 S HN 0.129 nan 8.310 nan 0.000 0.469 173 A N 1.591 124.414 122.820 0.004 0.000 1.935 173 A HA 0.101 4.421 4.320 0.000 0.000 0.214 173 A C 2.356 179.945 177.584 0.009 0.000 1.178 173 A CA 1.501 53.539 52.037 0.000 0.000 0.640 173 A CB -1.349 17.651 19.000 -0.000 0.000 0.825 173 A HN 0.502 nan 8.150 nan 0.000 0.447 174 T N 0.415 114.979 114.554 0.017 0.000 2.788 174 T HA -0.115 4.235 4.350 0.000 0.000 0.268 174 T C 2.200 176.907 174.700 0.011 0.000 1.044 174 T CA 1.784 63.894 62.100 0.017 0.000 1.139 174 T CB -0.278 68.599 68.868 0.014 0.000 0.867 174 T HN 0.472 nan 8.240 nan 0.000 0.454 175 S N 1.377 117.081 115.700 0.007 0.000 2.382 175 S HA -0.112 4.358 4.470 0.000 0.000 0.228 175 S C 2.201 176.803 174.600 0.003 0.000 1.027 175 S CA 0.979 59.182 58.200 0.005 0.000 0.991 175 S CB -0.235 62.967 63.200 0.003 0.000 0.823 175 S HN 0.592 nan 8.310 nan 0.000 0.469 176 Q N 0.387 120.188 119.800 0.001 0.000 2.123 176 Q HA 0.107 4.447 4.340 0.000 0.000 0.196 176 Q C 1.795 177.795 176.000 -0.000 0.000 0.958 176 Q CA 0.789 56.590 55.803 -0.002 0.000 0.841 176 Q CB -0.026 28.708 28.738 -0.007 0.000 0.915 176 Q HN 0.417 nan 8.270 nan 0.000 0.455 177 K N -0.723 119.679 120.400 0.003 0.000 2.348 177 K HA 0.159 4.479 4.320 0.000 0.000 0.194 177 K C 0.368 176.978 176.600 0.018 0.000 1.052 177 K CA 0.183 56.475 56.287 0.008 0.000 1.004 177 K CB 0.991 33.495 32.500 0.006 0.000 0.873 177 K HN 0.020 nan 8.250 nan 0.000 0.523 178 c N 1.887 120.499 118.600 0.019 0.000 3.401 178 c HA 0.283 4.853 4.570 0.000 0.000 0.204 178 c C -1.984 172.117 174.090 0.019 0.000 1.522 178 c CA -1.339 55.005 56.329 0.025 0.000 1.409 178 c CB 0.204 42.733 42.510 0.031 0.000 1.967 178 c HN 0.200 nan 8.230 nan 0.000 0.496 179 P HA -0.105 nan 4.420 nan 0.000 0.217 179 P C 1.709 179.015 177.300 0.010 0.000 1.148 179 P CA 1.686 64.792 63.100 0.009 0.000 0.828 179 P CB 0.140 31.843 31.700 0.005 0.000 0.783 180 G N -1.294 107.514 108.800 0.013 0.000 2.598 180 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 180 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 180 G C 1.098 176.006 174.900 0.015 0.000 1.131 180 G CA 0.506 45.614 45.100 0.013 0.000 0.785 180 G HN 0.336 nan 8.290 nan 0.000 0.539 181 N N -0.195 118.516 118.700 0.019 0.000 2.250 181 N HA 0.335 5.075 4.740 0.000 0.000 0.190 181 N C 0.949 176.470 175.510 0.017 0.000 1.116 181 N CA 0.078 53.140 53.050 0.021 0.000 0.881 181 N CB 0.573 39.077 38.487 0.028 0.000 1.006 181 N HN 0.250 nan 8.380 nan 0.000 0.491 182 A N 0.736 123.564 122.820 0.015 0.000 2.565 182 A HA -0.003 4.317 4.320 0.000 0.000 0.237 182 A C 1.255 178.847 177.584 0.014 0.000 1.053 182 A CA -0.127 51.917 52.037 0.013 0.000 0.755 182 A CB 0.122 19.128 19.000 0.010 0.000 0.980 182 A HN 0.273 nan 8.150 nan 0.000 0.506 183 L N 1.832 123.065 121.223 0.017 0.000 2.017 183 L HA -0.120 4.220 4.340 0.000 0.000 0.208 183 L C 2.275 179.155 176.870 0.016 0.000 1.073 183 L CA 2.633 57.486 54.840 0.022 0.000 0.745 183 L CB -0.687 41.392 42.059 0.034 0.000 0.894 183 L HN 0.848 nan 8.230 nan 0.000 0.432 184 E N -0.284 119.924 120.200 0.013 0.000 2.209 184 E HA -0.225 4.125 4.350 0.000 0.000 0.196 184 E C 1.480 178.083 176.600 0.005 0.000 0.993 184 E CA 1.351 57.755 56.400 0.008 0.000 0.819 184 E CB -0.403 29.301 29.700 0.007 0.000 0.745 184 E HN 0.409 nan 8.360 nan 0.000 0.477 185 K N -0.346 120.057 120.400 0.005 0.000 2.446 185 K HA 0.275 4.595 4.320 0.000 0.000 0.203 185 K C 0.606 177.208 176.600 0.002 0.000 1.027 185 K CA 0.364 56.653 56.287 0.003 0.000 1.166 185 K CB 0.550 33.052 32.500 0.003 0.000 0.869 185 K HN 0.255 nan 8.250 nan 0.000 0.504 186 G N 0.583 109.385 108.800 0.003 0.000 2.143 186 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 186 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 186 G C 0.360 175.262 174.900 0.004 0.000 0.981 186 G CA -0.141 44.960 45.100 0.002 0.000 0.665 186 G HN 0.507 nan 8.290 nan 0.000 0.528 187 G N -1.045 107.760 108.800 0.008 0.000 2.502 187 G HA2 0.566 4.526 3.960 0.000 0.000 0.305 187 G HA3 0.566 4.526 3.960 0.000 0.000 0.305 187 G C 0.812 175.722 174.900 0.016 0.000 1.190 187 G CA 0.037 45.143 45.100 0.010 0.000 0.933 187 G HN 0.249 nan 8.290 nan 0.000 0.503 188 K N -0.427 119.984 120.400 0.018 0.000 2.280 188 K HA 0.177 4.497 4.320 0.000 0.000 0.202 188 K C 1.273 177.893 176.600 0.034 0.000 1.047 188 K CA 0.989 57.293 56.287 0.028 0.000 0.942 188 K CB -0.154 32.364 32.500 0.030 0.000 0.739 188 K HN 0.981 nan 8.250 nan 0.000 0.457 189 G N 0.474 109.289 108.800 0.026 0.000 2.541 189 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 189 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 189 G C -0.328 174.576 174.900 0.006 0.000 1.286 189 G CA -0.491 44.620 45.100 0.018 0.000 0.894 189 G HN 0.215 nan 8.290 nan 0.000 0.575 190 S N -0.864 114.830 115.700 -0.011 0.000 2.598 190 S HA 0.441 4.911 4.470 0.000 0.000 0.256 190 S C 1.867 176.435 174.600 -0.053 0.000 1.350 190 S CA 0.296 58.481 58.200 -0.025 0.000 0.984 190 S CB 0.649 63.826 63.200 -0.039 0.000 0.930 190 S HN 0.980 nan 8.310 nan 0.000 0.577 191 I N 0.962 121.488 120.570 -0.074 0.000 2.127 191 I HA -0.212 3.958 4.170 0.000 0.000 0.241 191 I C 2.791 178.814 176.117 -0.156 0.000 1.075 191 I CA 1.855 63.084 61.300 -0.117 0.000 1.334 191 I CB -1.034 36.863 38.000 -0.172 0.000 1.040 191 I HN 0.752 nan 8.210 nan 0.000 0.405 192 T N -0.167 114.252 114.554 -0.225 0.000 2.746 192 T HA -0.201 4.149 4.350 0.000 0.000 0.267 192 T C 1.763 176.300 174.700 -0.272 0.000 1.039 192 T CA 1.453 63.345 62.100 -0.347 0.000 1.142 192 T CB -0.277 68.250 68.868 -0.567 0.000 0.866 192 T HN 0.402 nan 8.240 nan 0.000 0.444 193 E N 0.870 120.962 120.200 -0.181 0.000 2.072 193 E HA -0.109 4.241 4.350 0.000 0.000 0.191 193 E C 2.550 179.118 176.600 -0.052 0.000 0.985 193 E CA 0.846 57.183 56.400 -0.105 0.000 0.801 193 E CB -0.058 29.614 29.700 -0.046 0.000 0.750 193 E HN 0.557 nan 8.360 nan 0.000 0.452 194 Q N 0.341 120.118 119.800 -0.039 0.000 2.167 194 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 194 Q C 2.377 178.378 176.000 0.001 0.000 0.970 194 Q CA 0.645 56.450 55.803 0.004 0.000 0.855 194 Q CB -0.057 28.693 28.738 0.021 0.000 0.911 194 Q HN 0.318 nan 8.270 nan 0.000 0.438 195 L N 0.396 121.595 121.223 -0.040 0.000 2.017 195 L HA -0.205 4.135 4.340 0.000 0.000 0.208 195 L C 1.969 178.848 176.870 0.015 0.000 1.073 195 L CA 0.949 55.778 54.840 -0.018 0.000 0.745 195 L CB -0.157 41.875 42.059 -0.045 0.000 0.894 195 L HN 0.183 nan 8.230 nan 0.000 0.432 196 L N 0.522 121.725 121.223 -0.034 0.000 2.127 196 L HA -0.212 4.128 4.340 0.000 0.000 0.211 196 L C 2.332 179.281 176.870 0.130 0.000 1.089 196 L CA 1.488 56.325 54.840 -0.006 0.000 0.757 196 L CB -1.509 40.486 42.059 -0.106 0.000 0.899 196 L HN 0.414 nan 8.230 nan 0.000 0.434 197 N N -0.519 118.225 118.700 0.074 0.000 2.216 197 N HA -0.046 4.694 4.740 0.000 0.000 0.183 197 N C 1.872 177.443 175.510 0.101 0.000 1.017 197 N CA 1.281 54.385 53.050 0.090 0.000 0.861 197 N CB -0.191 38.345 38.487 0.081 0.000 0.986 197 N HN 0.307 nan 8.380 nan 0.000 0.428 198 A N 0.847 123.726 122.820 0.098 0.000 1.940 198 A HA -0.103 4.217 4.320 0.000 0.000 0.219 198 A C 1.039 178.689 177.584 0.109 0.000 1.176 198 A CA 0.942 53.036 52.037 0.095 0.000 0.631 198 A CB -0.468 18.581 19.000 0.083 0.000 0.814 198 A HN 0.405 nan 8.150 nan 0.000 0.446 199 R N -1.785 118.818 120.500 0.171 0.000 3.209 199 R HA -0.161 4.179 4.340 0.000 0.000 0.252 199 R C 0.065 176.435 176.300 0.117 0.000 0.958 199 R CA 0.115 56.318 56.100 0.172 0.000 0.651 199 R CB -1.946 28.375 30.300 0.036 0.000 1.142 199 R HN 0.884 nan 8.270 nan 0.000 0.441 200 A N 0.925 123.836 122.820 0.152 0.000 2.407 200 A HA 0.119 4.439 4.320 0.000 0.000 0.248 200 A C 1.126 178.774 177.584 0.107 0.000 1.082 200 A CA 0.019 52.130 52.037 0.124 0.000 0.785 200 A CB 0.328 19.409 19.000 0.136 0.000 1.020 200 A HN 0.547 nan 8.150 nan 0.000 0.489 201 D N 0.096 120.540 120.400 0.074 0.000 2.123 201 D HA -0.076 4.564 4.640 0.000 0.000 0.196 201 D C 0.193 176.517 176.300 0.041 0.000 0.992 201 D CA 1.665 55.687 54.000 0.037 0.000 0.833 201 D CB -0.010 40.802 40.800 0.021 0.000 0.954 201 D HN 0.235 nan 8.370 nan 0.000 0.455 202 V N 0.424 120.367 119.914 0.050 0.000 2.531 202 V HA 0.343 4.463 4.120 0.000 0.000 0.301 202 V C -0.324 175.805 176.094 0.058 0.000 1.034 202 V CA -0.473 61.849 62.300 0.038 0.000 0.865 202 V CB 2.296 34.114 31.823 -0.009 0.000 0.995 202 V HN -0.114 nan 8.190 nan 0.000 0.424 203 T N 6.367 120.953 114.554 0.052 0.000 3.011 203 T HA 0.712 5.062 4.350 0.000 0.000 0.303 203 T C -0.913 173.791 174.700 0.008 0.000 0.997 203 T CA -0.359 61.765 62.100 0.041 0.000 1.007 203 T CB 1.016 69.908 68.868 0.040 0.000 1.017 203 T HN 0.407 nan 8.240 nan 0.000 0.443 204 L N 2.283 123.530 121.223 0.041 0.000 2.455 204 L HA 0.915 5.255 4.340 0.000 0.000 0.264 204 L C 0.431 177.373 176.870 0.121 0.000 0.968 204 L CA -0.659 54.235 54.840 0.091 0.000 0.827 204 L CB 2.278 44.483 42.059 0.244 0.000 1.317 204 L HN 0.917 nan 8.230 nan 0.000 0.407 205 G N 0.959 109.826 108.800 0.111 0.000 2.392 205 G HA2 0.489 4.449 3.960 0.000 0.000 0.260 205 G HA3 0.489 4.449 3.960 0.000 0.000 0.260 205 G C -0.951 174.002 174.900 0.089 0.000 1.226 205 G CA 0.063 45.246 45.100 0.138 0.000 0.913 205 G HN 0.819 nan 8.290 nan 0.000 0.483 206 G N -2.026 106.816 108.800 0.070 0.000 2.736 206 G HA2 0.633 4.593 3.960 0.000 0.000 0.229 206 G HA3 0.633 4.593 3.960 0.000 0.000 0.229 206 G C 0.976 175.899 174.900 0.038 0.000 1.380 206 G CA 0.440 45.569 45.100 0.050 0.000 1.040 206 G HN 2.354 nan 8.290 nan 0.000 0.568 207 G N -1.962 106.880 108.800 0.070 0.000 2.248 207 G HA2 0.182 4.142 3.960 0.000 0.000 0.252 207 G HA3 0.182 4.142 3.960 0.000 0.000 0.252 207 G C 0.940 175.942 174.900 0.169 0.000 1.085 207 G CA 0.884 46.056 45.100 0.121 0.000 0.845 207 G HN 1.552 nan 8.290 nan 0.000 0.494 208 A N 0.307 123.176 122.820 0.082 0.000 1.968 208 A HA 0.150 4.470 4.320 0.000 0.000 0.217 208 A C 2.265 179.947 177.584 0.163 0.000 1.169 208 A CA 2.001 54.075 52.037 0.061 0.000 0.638 208 A CB -0.294 18.676 19.000 -0.049 0.000 0.812 208 A HN 1.068 nan 8.150 nan 0.000 0.446 209 K N -0.855 119.623 120.400 0.129 0.000 2.103 209 K HA -0.144 4.176 4.320 0.000 0.000 0.207 209 K C 1.422 178.095 176.600 0.122 0.000 1.048 209 K CA 1.960 58.313 56.287 0.110 0.000 0.930 209 K CB -0.920 31.633 32.500 0.089 0.000 0.716 209 K HN 0.203 nan 8.250 nan 0.000 0.444 210 T N 0.515 115.155 114.554 0.143 0.000 3.035 210 T HA 0.017 4.367 4.350 0.000 0.000 0.268 210 T C 0.903 175.566 174.700 -0.061 0.000 1.109 210 T CA 0.655 62.784 62.100 0.048 0.000 1.119 210 T CB -0.198 68.687 68.868 0.028 0.000 0.900 210 T HN 0.185 nan 8.240 nan 0.000 0.503 211 F N 1.086 121.016 119.950 -0.033 0.000 2.748 211 F HA 0.309 4.836 4.527 0.000 0.000 0.299 211 F C 2.171 177.948 175.800 -0.040 0.000 1.154 211 F CA -0.179 57.786 58.000 -0.059 0.000 1.446 211 F CB -0.118 38.826 39.000 -0.093 0.000 1.112 211 F HN 0.120 nan 8.300 nan 0.000 0.584 212 A N -0.793 122.095 122.820 0.114 0.000 2.251 212 A HA 0.073 4.393 4.320 0.000 0.000 0.209 212 A C 0.787 178.392 177.584 0.035 0.000 1.187 212 A CA -0.030 52.048 52.037 0.068 0.000 0.823 212 A CB -0.478 18.557 19.000 0.058 0.000 0.846 212 A HN 0.214 nan 8.150 nan 0.000 0.486 213 E N 1.272 121.478 120.200 0.010 0.000 2.331 213 E HA 0.311 4.661 4.350 0.000 0.000 0.272 213 E C -0.183 176.414 176.600 -0.004 0.000 1.036 213 E CA -0.130 56.268 56.400 -0.004 0.000 0.864 213 E CB 0.906 30.591 29.700 -0.025 0.000 1.035 213 E HN 0.423 nan 8.360 nan 0.000 0.408 214 T N -0.779 113.781 114.554 0.010 0.000 2.882 214 T HA 0.552 4.902 4.350 0.000 0.000 0.287 214 T C 0.158 174.873 174.700 0.025 0.000 0.992 214 T CA -1.075 61.040 62.100 0.024 0.000 1.076 214 T CB 1.535 70.422 68.868 0.032 0.000 0.961 214 T HN 0.448 nan 8.240 nan 0.000 0.490 215 A N 2.385 125.232 122.820 0.046 0.000 2.407 215 A HA 0.486 4.806 4.320 0.000 0.000 0.248 215 A C 1.535 179.148 177.584 0.049 0.000 1.082 215 A CA -0.142 51.927 52.037 0.054 0.000 0.785 215 A CB -0.040 19.023 19.000 0.105 0.000 1.020 215 A HN 1.114 nan 8.150 nan 0.000 0.489 216 T N -1.421 113.155 114.554 0.037 0.000 3.065 216 T HA 0.535 4.885 4.350 0.000 0.000 0.252 216 T C 0.567 175.282 174.700 0.026 0.000 1.099 216 T CA 0.808 62.923 62.100 0.026 0.000 1.063 216 T CB -0.202 68.677 68.868 0.018 0.000 0.948 216 T HN 1.711 nan 8.240 nan 0.000 0.506 217 A N -0.397 122.445 122.820 0.036 0.000 2.588 217 A HA 0.815 5.135 4.320 0.000 0.000 0.309 217 A C 0.405 178.011 177.584 0.036 0.000 1.173 217 A CA -0.222 51.829 52.037 0.024 0.000 0.631 217 A CB 0.441 19.451 19.000 0.016 0.000 1.364 217 A HN 1.478 nan 8.150 nan 0.000 0.526 218 G N -0.750 108.053 108.800 0.006 0.000 2.796 218 G HA2 -0.085 3.875 3.960 0.000 0.000 0.226 218 G HA3 -0.085 3.875 3.960 0.000 0.000 0.226 218 G C 0.528 175.358 174.900 -0.116 0.000 1.381 218 G CA 0.937 46.028 45.100 -0.015 0.000 0.867 218 G HN 1.541 nan 8.290 nan 0.000 0.552 219 E N -0.957 119.060 120.200 -0.304 0.000 2.267 219 E HA -0.092 4.258 4.350 0.000 0.000 0.197 219 E C 0.972 177.126 176.600 -0.743 0.000 0.998 219 E CA 1.630 57.627 56.400 -0.672 0.000 0.830 219 E CB -0.065 28.912 29.700 -1.206 0.000 0.751 219 E HN 0.528 nan 8.360 nan 0.000 0.491 220 W N 2.460 123.768 121.300 0.013 0.000 2.693 220 W HA 0.127 4.787 4.660 0.000 0.000 0.415 220 W C 0.204 176.728 176.519 0.009 0.000 0.932 220 W CA -0.596 56.758 57.345 0.015 0.000 2.200 220 W CB -0.090 29.383 29.460 0.022 0.000 1.188 220 W HN 0.105 nan 8.180 nan 0.000 0.665 221 Q N 0.159 120.026 119.800 0.110 0.000 2.395 221 Q HA 0.257 4.597 4.340 0.000 0.000 0.271 221 Q C 1.080 177.126 176.000 0.077 0.000 1.026 221 Q CA 1.638 57.491 55.803 0.083 0.000 0.900 221 Q CB 1.158 29.917 28.738 0.035 0.000 1.266 221 Q HN 0.334 nan 8.270 nan 0.000 0.430 222 G N 2.197 111.037 108.800 0.066 0.000 2.299 222 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 222 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 222 G C -0.131 174.810 174.900 0.069 0.000 1.027 222 G CA 0.408 45.541 45.100 0.056 0.000 0.619 222 G HN 0.605 nan 8.290 nan 0.000 0.513 223 K N 1.863 122.325 120.400 0.103 0.000 2.110 223 K HA 0.542 4.862 4.320 0.000 0.000 0.263 223 K C 0.938 177.586 176.600 0.080 0.000 0.975 223 K CA 0.097 56.445 56.287 0.102 0.000 0.895 223 K CB 1.199 33.791 32.500 0.153 0.000 1.060 223 K HN 0.367 nan 8.250 nan 0.000 0.448 224 T N -0.503 114.086 114.554 0.058 0.000 2.855 224 T HA 0.020 4.370 4.350 0.000 0.000 0.314 224 T C 1.276 175.997 174.700 0.035 0.000 1.077 224 T CA -0.583 61.543 62.100 0.043 0.000 1.095 224 T CB 0.354 69.251 68.868 0.048 0.000 0.987 224 T HN 0.274 nan 8.240 nan 0.000 0.546 225 L N 0.500 121.730 121.223 0.012 0.000 2.201 225 L HA 0.096 4.436 4.340 0.000 0.000 0.212 225 L C 2.847 179.783 176.870 0.110 0.000 1.105 225 L CA 1.439 56.266 54.840 -0.022 0.000 0.775 225 L CB -1.251 40.679 42.059 -0.214 0.000 0.913 225 L HN 0.780 nan 8.230 nan 0.000 0.440 226 R N -0.075 120.523 120.500 0.164 0.000 2.066 226 R HA -0.147 4.193 4.340 0.000 0.000 0.232 226 R C 2.091 178.405 176.300 0.024 0.000 1.131 226 R CA 1.396 57.562 56.100 0.110 0.000 0.955 226 R CB -0.035 30.299 30.300 0.056 0.000 0.851 226 R HN 0.410 nan 8.270 nan 0.000 0.432 227 E N 0.143 120.359 120.200 0.027 0.000 2.118 227 E HA -0.256 4.094 4.350 0.000 0.000 0.195 227 E C 1.881 178.472 176.600 -0.014 0.000 0.992 227 E CA 1.513 57.925 56.400 0.021 0.000 0.804 227 E CB -0.044 29.685 29.700 0.048 0.000 0.741 227 E HN 0.485 nan 8.360 nan 0.000 0.458 228 E N 0.784 120.940 120.200 -0.072 0.000 2.047 228 E HA -0.198 4.152 4.350 0.000 0.000 0.191 228 E C 2.089 178.525 176.600 -0.274 0.000 0.987 228 E CA 0.952 57.173 56.400 -0.298 0.000 0.799 228 E CB -0.077 29.398 29.700 -0.375 0.000 0.752 228 E HN 0.206 nan 8.360 nan 0.000 0.449 229 A N 1.359 124.104 122.820 -0.124 0.000 1.873 229 A HA -0.287 4.033 4.320 0.000 0.000 0.218 229 A C 1.982 179.622 177.584 0.094 0.000 1.193 229 A CA 2.026 54.049 52.037 -0.024 0.000 0.629 229 A CB -0.738 18.179 19.000 -0.138 0.000 0.826 229 A HN 0.412 nan 8.150 nan 0.000 0.447 230 E N -0.373 119.838 120.200 0.018 0.000 2.038 230 E HA -0.145 4.205 4.350 0.000 0.000 0.195 230 E C 2.348 178.963 176.600 0.026 0.000 1.000 230 E CA 1.061 57.477 56.400 0.028 0.000 0.803 230 E CB -0.385 29.321 29.700 0.010 0.000 0.750 230 E HN 0.611 nan 8.360 nan 0.000 0.448 231 A N 1.491 124.315 122.820 0.007 0.000 1.986 231 A HA -0.211 4.109 4.320 0.000 0.000 0.220 231 A C 1.910 179.514 177.584 0.033 0.000 1.171 231 A CA 1.447 53.510 52.037 0.043 0.000 0.640 231 A CB -0.469 18.585 19.000 0.091 0.000 0.811 231 A HN 0.112 nan 8.150 nan 0.000 0.451 232 R N -1.459 119.013 120.500 -0.046 0.000 2.335 232 R HA 0.281 4.621 4.340 0.000 0.000 0.223 232 R C 1.162 177.414 176.300 -0.079 0.000 0.940 232 R CA 0.484 56.553 56.100 -0.051 0.000 1.086 232 R CB -0.080 30.128 30.300 -0.152 0.000 1.073 232 R HN 0.681 nan 8.270 nan 0.000 0.504 233 G N 0.075 108.850 108.800 -0.041 0.000 2.175 233 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 233 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 233 G C -0.159 174.670 174.900 -0.118 0.000 0.982 233 G CA -0.458 44.590 45.100 -0.088 0.000 0.641 233 G HN 0.311 nan 8.290 nan 0.000 0.527 234 Y N 1.493 121.756 120.300 -0.061 0.000 2.425 234 Y HA 0.403 4.953 4.550 0.000 0.000 0.331 234 Y C 1.333 177.192 175.900 -0.069 0.000 1.157 234 Y CA 0.307 58.366 58.100 -0.067 0.000 1.372 234 Y CB 0.582 38.991 38.460 -0.085 0.000 1.253 234 Y HN 0.247 nan 8.280 nan 0.000 0.536 235 Q N 3.426 123.283 119.800 0.095 0.000 2.274 235 Q HA 0.378 4.718 4.340 0.000 0.000 0.256 235 Q C -1.412 174.590 176.000 0.004 0.000 0.927 235 Q CA -0.668 55.152 55.803 0.028 0.000 0.939 235 Q CB 1.075 29.817 28.738 0.007 0.000 1.201 235 Q HN 0.451 nan 8.270 nan 0.000 0.426 236 L N 3.457 124.655 121.223 -0.042 0.000 2.298 236 L HA 0.425 4.765 4.340 0.000 0.000 0.284 236 L C -0.499 176.300 176.870 -0.119 0.000 1.013 236 L CA -0.591 54.177 54.840 -0.120 0.000 0.824 236 L CB 1.664 43.630 42.059 -0.155 0.000 1.221 236 L HN 0.411 nan 8.230 nan 0.000 0.418 237 V N 0.075 119.894 119.914 -0.158 0.000 2.815 237 V HA 0.829 4.949 4.120 0.000 0.000 0.314 237 V C 0.340 176.303 176.094 -0.218 0.000 1.064 237 V CA -0.024 62.214 62.300 -0.104 0.000 0.952 237 V CB 1.887 33.713 31.823 0.004 0.000 1.020 237 V HN 0.750 nan 8.190 nan 0.000 0.439 238 S N -0.185 115.472 115.700 -0.072 0.000 2.733 238 S HA 0.387 4.857 4.470 0.000 0.000 0.247 238 S C -0.121 174.650 174.600 0.284 0.000 1.043 238 S CA 0.234 58.397 58.200 -0.062 0.000 1.066 238 S CB -0.427 62.731 63.200 -0.070 0.000 1.045 238 S HN 1.203 nan 8.310 nan 0.000 0.586 239 D N -0.605 120.028 120.400 0.388 0.000 2.665 239 D HA 0.650 5.290 4.640 0.000 0.000 0.287 239 D C 0.896 177.275 176.300 0.131 0.000 1.266 239 D CA -0.279 53.884 54.000 0.271 0.000 0.830 239 D CB 0.826 41.694 40.800 0.114 0.000 1.356 239 D HN -0.024 nan 8.370 nan 0.000 0.437 240 A N 0.437 123.229 122.820 -0.046 0.000 1.883 240 A HA 0.085 4.405 4.320 0.000 0.000 0.217 240 A C 2.162 179.730 177.584 -0.026 0.000 1.186 240 A CA 3.156 55.134 52.037 -0.099 0.000 0.624 240 A CB -1.390 17.540 19.000 -0.117 0.000 0.822 240 A HN 0.849 nan 8.150 nan 0.000 0.444 241 A N 0.389 123.208 122.820 -0.003 0.000 1.841 241 A HA -0.173 4.147 4.320 0.000 0.000 0.216 241 A C 2.575 180.170 177.584 0.019 0.000 1.199 241 A CA 2.996 55.036 52.037 0.004 0.000 0.621 241 A CB -1.293 17.711 19.000 0.007 0.000 0.835 241 A HN 1.149 nan 8.150 nan 0.000 0.445 242 S N -0.406 115.318 115.700 0.040 0.000 2.399 242 S HA -0.149 4.321 4.470 0.000 0.000 0.231 242 S C 1.838 176.471 174.600 0.055 0.000 1.022 242 S CA 1.467 59.692 58.200 0.042 0.000 0.983 242 S CB -0.660 62.566 63.200 0.044 0.000 0.803 242 S HN 0.494 nan 8.310 nan 0.000 0.480 243 L N 2.567 123.845 121.223 0.092 0.000 2.046 243 L HA -0.002 4.338 4.340 0.000 0.000 0.208 243 L C 1.843 178.731 176.870 0.030 0.000 1.077 243 L CA 1.907 56.806 54.840 0.098 0.000 0.747 243 L CB -1.169 40.956 42.059 0.111 0.000 0.896 243 L HN 0.159 nan 8.230 nan 0.000 0.432 244 N N -0.487 118.216 118.700 0.006 0.000 2.244 244 N HA -0.125 4.615 4.740 0.000 0.000 0.183 244 N C 1.901 177.408 175.510 -0.006 0.000 1.016 244 N CA 1.275 54.318 53.050 -0.011 0.000 0.866 244 N CB -0.384 38.092 38.487 -0.019 0.000 0.980 244 N HN 0.611 nan 8.380 nan 0.000 0.430 245 S N -0.594 115.107 115.700 0.001 0.000 2.607 245 S HA 0.056 4.526 4.470 0.000 0.000 0.224 245 S C 0.596 175.195 174.600 -0.003 0.000 0.969 245 S CA -0.288 57.911 58.200 -0.001 0.000 0.927 245 S CB -0.372 62.828 63.200 0.001 0.000 0.772 245 S HN -0.095 nan 8.310 nan 0.000 0.533 246 V N 3.369 123.283 119.914 -0.001 0.000 2.508 246 V HA 0.217 4.337 4.120 0.000 0.000 0.281 246 V C 1.607 177.693 176.094 -0.015 0.000 1.041 246 V CA 0.472 62.768 62.300 -0.006 0.000 1.016 246 V CB 0.770 32.592 31.823 -0.001 0.000 0.984 246 V HN 0.681 nan 8.190 nan 0.000 0.478 247 T N 0.728 115.272 114.554 -0.016 0.000 3.014 247 T HA 0.235 4.585 4.350 0.000 0.000 0.250 247 T C 0.296 174.981 174.700 -0.025 0.000 1.060 247 T CA 0.188 62.276 62.100 -0.019 0.000 1.040 247 T CB 0.090 68.950 68.868 -0.015 0.000 0.971 247 T HN 0.834 nan 8.240 nan 0.000 0.497 248 E N 0.005 120.190 120.200 -0.025 0.000 2.407 248 E HA 0.679 5.029 4.350 0.000 0.000 0.279 248 E C -1.911 174.670 176.600 -0.031 0.000 1.012 248 E CA -1.632 54.749 56.400 -0.030 0.000 0.800 248 E CB 1.648 31.334 29.700 -0.024 0.000 1.276 248 E HN 0.194 nan 8.360 nan 0.000 0.452 249 A N 1.989 124.788 122.820 -0.036 0.000 2.465 249 A HA 0.702 5.022 4.320 0.000 0.000 0.292 249 A C -1.447 176.116 177.584 -0.035 0.000 1.041 249 A CA -0.540 51.477 52.037 -0.034 0.000 0.718 249 A CB 0.958 19.939 19.000 -0.032 0.000 1.266 249 A HN 0.831 nan 8.150 nan 0.000 0.403 250 N N 0.637 119.314 118.700 -0.039 0.000 3.449 250 N HA 0.262 5.002 4.740 0.000 0.000 0.312 250 N C 0.229 175.706 175.510 -0.054 0.000 1.582 250 N CA -0.650 52.380 53.050 -0.034 0.000 0.850 250 N CB 0.233 38.705 38.487 -0.025 0.000 1.822 250 N HN 0.177 nan 8.380 nan 0.000 0.577 251 Q N -0.496 119.277 119.800 -0.046 0.000 2.291 251 Q HA -0.072 4.268 4.340 0.000 0.000 0.206 251 Q C 1.052 176.996 176.000 -0.094 0.000 0.976 251 Q CA 1.505 57.267 55.803 -0.067 0.000 0.875 251 Q CB -0.195 28.522 28.738 -0.036 0.000 0.927 251 Q HN 0.680 nan 8.270 nan 0.000 0.450 252 Q N 0.031 119.787 119.800 -0.072 0.000 2.250 252 Q HA 0.060 4.400 4.340 0.000 0.000 0.200 252 Q C 0.293 176.235 176.000 -0.097 0.000 0.941 252 Q CA 0.665 56.424 55.803 -0.073 0.000 0.872 252 Q CB 0.258 28.970 28.738 -0.043 0.000 0.965 252 Q HN 0.106 nan 8.270 nan 0.000 0.480 253 K N 1.301 121.644 120.400 -0.095 0.000 2.827 253 K HA 0.395 4.715 4.320 0.000 0.000 0.186 253 K C -2.739 173.802 176.600 -0.098 0.000 1.093 253 K CA -1.637 54.594 56.287 -0.093 0.000 0.993 253 K CB 2.007 34.476 32.500 -0.052 0.000 1.199 253 K HN -0.028 nan 8.250 nan 0.000 0.598 254 P HA 0.102 nan 4.420 nan 0.000 0.277 254 P C -1.120 176.192 177.300 0.019 0.000 1.240 254 P CA -0.723 62.308 63.100 -0.114 0.000 0.798 254 P CB 0.709 32.224 31.700 -0.308 0.000 0.979 255 L N 3.915 125.178 121.223 0.067 0.000 2.309 255 L HA 0.688 5.028 4.340 0.000 0.000 0.282 255 L C -1.344 175.581 176.870 0.091 0.000 1.036 255 L CA -0.583 54.299 54.840 0.070 0.000 0.806 255 L CB 1.044 43.116 42.059 0.022 0.000 1.220 255 L HN 0.161 nan 8.230 nan 0.000 0.429 256 L N 4.733 125.966 121.223 0.015 0.000 2.446 256 L HA 0.843 5.183 4.340 0.000 0.000 0.268 256 L C -0.528 176.183 176.870 -0.265 0.000 0.975 256 L CA 0.021 54.787 54.840 -0.123 0.000 0.848 256 L CB 1.590 43.510 42.059 -0.233 0.000 1.225 256 L HN 0.684 nan 8.230 nan 0.000 0.410 257 G N 5.540 114.135 108.800 -0.341 0.000 2.417 257 G HA2 0.620 4.580 3.960 0.000 0.000 0.320 257 G HA3 0.620 4.580 3.960 0.000 0.000 0.320 257 G C -1.258 173.065 174.900 -0.960 0.000 1.204 257 G CA -0.496 44.164 45.100 -0.734 0.000 0.923 257 G HN 0.565 nan 8.290 nan 0.000 0.466 258 L N 2.902 123.524 121.223 -1.003 0.000 2.384 258 L HA 0.324 4.664 4.340 0.000 0.000 0.261 258 L C -0.197 176.321 176.870 -0.587 0.000 1.024 258 L CA -0.636 53.806 54.840 -0.663 0.000 0.899 258 L CB 1.009 42.758 42.059 -0.516 0.000 1.243 258 L HN 0.551 nan 8.230 nan 0.000 0.449 259 F N 1.271 121.179 119.950 -0.070 0.000 2.765 259 F HA 0.470 4.997 4.527 0.000 0.000 0.302 259 F C 1.141 176.922 175.800 -0.032 0.000 1.111 259 F CA -0.275 57.696 58.000 -0.048 0.000 1.359 259 F CB 0.262 39.237 39.000 -0.043 0.000 1.097 259 F HN 0.433 nan 8.300 nan 0.000 0.577 260 A N -0.678 122.191 122.820 0.082 0.000 2.604 260 A HA 0.444 4.764 4.320 0.000 0.000 0.295 260 A C 0.026 177.632 177.584 0.037 0.000 1.067 260 A CA -0.660 51.415 52.037 0.064 0.000 0.683 260 A CB 0.572 19.619 19.000 0.079 0.000 1.281 260 A HN -0.070 nan 8.150 nan 0.000 0.407 261 D N 0.705 121.129 120.400 0.041 0.000 2.084 261 D HA 0.041 4.681 4.640 0.000 0.000 0.194 261 D C 1.511 177.856 176.300 0.074 0.000 0.990 261 D CA 2.582 56.612 54.000 0.050 0.000 0.826 261 D CB 0.000 40.827 40.800 0.045 0.000 0.971 261 D HN 0.702 nan 8.370 nan 0.000 0.453 262 G N -0.693 108.150 108.800 0.073 0.000 3.434 262 G HA2 0.210 4.170 3.960 0.000 0.000 0.197 262 G HA3 0.210 4.170 3.960 0.000 0.000 0.197 262 G C -0.208 174.741 174.900 0.081 0.000 1.559 262 G CA -0.440 44.716 45.100 0.092 0.000 0.852 262 G HN 0.154 nan 8.290 nan 0.000 0.682 263 N N 0.113 118.855 118.700 0.070 0.000 2.513 263 N HA 0.397 5.137 4.740 0.000 0.000 0.274 263 N C 0.035 175.570 175.510 0.041 0.000 1.189 263 N CA -0.152 52.927 53.050 0.048 0.000 0.975 263 N CB 1.143 39.648 38.487 0.030 0.000 1.157 263 N HN 0.240 nan 8.380 nan 0.000 0.465 264 M N 1.719 121.340 119.600 0.036 0.000 2.243 264 M HA 0.191 4.671 4.480 0.000 0.000 0.341 264 M C -2.037 174.271 176.300 0.013 0.000 1.130 264 M CA -1.313 54.007 55.300 0.033 0.000 1.162 264 M CB 0.202 32.821 32.600 0.032 0.000 1.497 264 M HN 0.291 nan 8.290 nan 0.000 0.456 265 P HA 0.086 nan 4.420 nan 0.000 0.269 265 P C -0.896 176.402 177.300 -0.003 0.000 1.209 265 P CA -0.565 62.541 63.100 0.010 0.000 0.776 265 P CB 0.188 31.898 31.700 0.017 0.000 0.876 266 V N 1.105 121.018 119.914 -0.002 0.000 2.881 266 V HA 0.258 4.378 4.120 0.000 0.000 0.303 266 V C 1.447 177.546 176.094 0.009 0.000 1.070 266 V CA -0.224 62.065 62.300 -0.018 0.000 1.074 266 V CB 0.603 32.416 31.823 -0.018 0.000 1.012 266 V HN 0.417 nan 8.190 nan 0.000 0.482 267 R N 1.268 121.753 120.500 -0.024 0.000 2.073 267 R HA 0.084 4.424 4.340 0.000 0.000 0.229 267 R C -0.085 176.405 176.300 0.316 0.000 1.120 267 R CA 1.305 57.441 56.100 0.059 0.000 0.967 267 R CB 0.061 30.314 30.300 -0.078 0.000 0.862 267 R HN 0.730 nan 8.270 nan 0.000 0.436 268 W N 0.175 121.463 121.300 -0.021 0.000 2.639 268 W HA 0.439 5.099 4.660 0.000 0.000 0.347 268 W C -0.575 175.930 176.519 -0.023 0.000 1.067 268 W CA -1.556 55.777 57.345 -0.019 0.000 1.218 268 W CB 0.494 29.935 29.460 -0.031 0.000 1.393 268 W HN -0.160 nan 8.180 nan 0.000 0.557 269 L N 1.900 123.247 121.223 0.206 0.000 2.334 269 L HA 0.975 5.315 4.340 0.000 0.000 0.273 269 L C -0.004 176.912 176.870 0.077 0.000 1.013 269 L CA -0.164 54.739 54.840 0.105 0.000 0.816 269 L CB 1.753 43.849 42.059 0.061 0.000 1.278 269 L HN 0.501 nan 8.230 nan 0.000 0.431 270 G N 3.001 111.835 108.800 0.057 0.000 2.579 270 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 270 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 270 G C -3.264 171.655 174.900 0.032 0.000 1.484 270 G CA -0.825 44.300 45.100 0.041 0.000 0.813 270 G HN 0.480 nan 8.290 nan 0.000 0.515 271 P HA 0.284 nan 4.420 nan 0.000 0.273 271 P C -0.373 176.939 177.300 0.020 0.000 1.250 271 P CA -0.483 62.632 63.100 0.025 0.000 0.793 271 P CB 0.690 32.407 31.700 0.029 0.000 1.011 272 K N 0.779 121.185 120.400 0.010 0.000 2.174 272 K HA 0.532 4.852 4.320 0.000 0.000 0.275 272 K C -0.260 176.349 176.600 0.015 0.000 1.015 272 K CA -0.655 55.625 56.287 -0.011 0.000 0.933 272 K CB 0.547 33.034 32.500 -0.021 0.000 1.025 272 K HN 0.526 nan 8.250 nan 0.000 0.463 273 A N 2.366 125.195 122.820 0.016 0.000 2.520 273 A HA 0.199 4.519 4.320 0.000 0.000 0.235 273 A C 0.048 177.680 177.584 0.079 0.000 1.065 273 A CA 0.326 52.417 52.037 0.090 0.000 0.764 273 A CB -0.018 19.098 19.000 0.193 0.000 1.002 273 A HN 0.866 nan 8.150 nan 0.000 0.502 274 T N -1.333 113.285 114.554 0.106 0.000 2.865 274 T HA 0.487 4.837 4.350 0.000 0.000 0.294 274 T C -0.606 174.189 174.700 0.158 0.000 1.119 274 T CA -0.577 61.591 62.100 0.113 0.000 1.007 274 T CB 0.756 69.677 68.868 0.089 0.000 1.225 274 T HN 0.725 nan 8.240 nan 0.000 0.515 275 Y N 2.064 122.369 120.300 0.007 0.000 2.650 275 Y HA 0.155 4.705 4.550 0.000 0.000 0.331 275 Y C 1.272 177.173 175.900 0.003 0.000 1.165 275 Y CA 0.463 58.531 58.100 -0.054 0.000 1.473 275 Y CB -1.036 37.341 38.460 -0.139 0.000 1.224 275 Y HN 1.034 nan 8.280 nan 0.000 0.533 276 H N 1.931 120.785 119.070 -0.360 0.000 2.862 276 H HA -0.210 4.346 4.556 0.000 0.000 0.290 276 H C 1.422 176.676 175.328 -0.124 0.000 1.211 276 H CA 0.074 55.925 56.048 -0.329 0.000 1.140 276 H CB -1.063 28.404 29.762 -0.491 0.000 1.341 276 H HN 0.939 nan 8.280 nan 0.000 0.392 277 G N 0.935 109.776 108.800 0.069 0.000 2.443 277 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 277 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 277 G C 1.630 176.561 174.900 0.052 0.000 1.131 277 G CA 0.766 45.905 45.100 0.065 0.000 0.775 277 G HN 0.663 nan 8.290 nan 0.000 0.547 278 N N 0.710 119.439 118.700 0.049 0.000 2.457 278 N HA 0.018 4.758 4.740 0.000 0.000 0.180 278 N C 1.868 177.382 175.510 0.006 0.000 1.050 278 N CA 0.569 53.639 53.050 0.033 0.000 0.906 278 N CB -0.114 38.394 38.487 0.034 0.000 0.968 278 N HN 0.425 nan 8.380 nan 0.000 0.445 279 I N 0.656 121.218 120.570 -0.013 0.000 2.512 279 I HA -0.038 4.132 4.170 0.000 0.000 0.247 279 I C 0.907 177.007 176.117 -0.028 0.000 1.094 279 I CA 0.715 61.987 61.300 -0.047 0.000 1.427 279 I CB -0.038 37.886 38.000 -0.126 0.000 1.149 279 I HN -0.130 nan 8.210 nan 0.000 0.438 280 D N 1.074 121.468 120.400 -0.011 0.000 2.349 280 D HA 0.096 4.736 4.640 0.000 0.000 0.215 280 D C 0.373 176.681 176.300 0.014 0.000 1.016 280 D CA 0.674 54.676 54.000 0.003 0.000 0.870 280 D CB 0.355 41.164 40.800 0.015 0.000 0.917 280 D HN 0.233 nan 8.370 nan 0.000 0.524 281 K N 0.985 121.397 120.400 0.020 0.000 2.318 281 K HA 0.374 4.694 4.320 0.000 0.000 0.249 281 K C -2.483 174.131 176.600 0.023 0.000 0.942 281 K CA -1.749 54.553 56.287 0.025 0.000 0.808 281 K CB 2.594 35.114 32.500 0.035 0.000 1.189 281 K HN -0.161 nan 8.250 nan 0.000 0.428 282 P HA 0.056 nan 4.420 nan 0.000 0.272 282 P C -0.836 176.482 177.300 0.030 0.000 1.223 282 P CA -0.369 62.743 63.100 0.021 0.000 0.784 282 P CB 0.780 32.490 31.700 0.017 0.000 0.923 283 A N 1.938 124.776 122.820 0.031 0.000 2.466 283 A HA 0.359 4.679 4.320 0.000 0.000 0.238 283 A C 0.394 178.009 177.584 0.050 0.000 1.074 283 A CA -0.142 51.922 52.037 0.045 0.000 0.774 283 A CB -0.160 18.864 19.000 0.042 0.000 1.015 283 A HN 0.529 nan 8.150 nan 0.000 0.498 284 V N 0.168 120.125 119.914 0.072 0.000 2.919 284 V HA 0.893 5.013 4.120 0.000 0.000 0.316 284 V C -0.253 175.907 176.094 0.109 0.000 1.077 284 V CA -0.261 62.081 62.300 0.070 0.000 0.977 284 V CB 2.081 33.939 31.823 0.059 0.000 1.039 284 V HN 0.883 nan 8.190 nan 0.000 0.441 285 T N 3.608 118.210 114.554 0.080 0.000 2.812 285 T HA 0.459 4.809 4.350 0.000 0.000 0.282 285 T C -0.194 174.529 174.700 0.039 0.000 0.990 285 T CA -0.238 61.926 62.100 0.106 0.000 0.960 285 T CB 0.793 69.679 68.868 0.030 0.000 0.948 285 T HN 1.057 nan 8.240 nan 0.000 0.438 286 c N 3.416 122.034 118.600 0.030 0.000 2.700 286 c HA 0.688 5.258 4.570 0.000 0.000 0.397 286 c C 1.358 175.282 174.090 -0.276 0.000 1.301 286 c CA -0.620 55.624 56.329 -0.141 0.000 2.219 286 c CB -0.455 41.904 42.510 -0.251 0.000 2.699 286 c HN 1.032 nan 8.230 nan 0.000 0.669 287 T N -0.885 113.523 114.554 -0.243 0.000 2.883 287 T HA 0.570 4.920 4.350 0.000 0.000 0.296 287 T C -3.230 171.352 174.700 -0.198 0.000 1.117 287 T CA -1.757 60.203 62.100 -0.234 0.000 1.006 287 T CB 1.450 70.255 68.868 -0.106 0.000 1.191 287 T HN 0.324 nan 8.240 nan 0.000 0.508 288 P HA 0.230 nan 4.420 nan 0.000 0.269 288 P C -0.578 176.756 177.300 0.057 0.000 1.209 288 P CA -0.310 62.796 63.100 0.009 0.000 0.776 288 P CB 0.272 31.979 31.700 0.011 0.000 0.876 289 N N 4.149 122.920 118.700 0.119 0.000 2.420 289 N HA 0.052 4.792 4.740 0.000 0.000 0.262 289 N C -1.332 174.209 175.510 0.053 0.000 1.144 289 N CA -1.849 51.251 53.050 0.084 0.000 0.952 289 N CB 0.112 38.656 38.487 0.095 0.000 1.081 289 N HN 0.245 nan 8.380 nan 0.000 0.480 290 P HA -0.083 nan 4.420 nan 0.000 0.222 290 P C 0.375 177.689 177.300 0.023 0.000 1.153 290 P CA 0.856 63.971 63.100 0.024 0.000 0.798 290 P CB 0.472 32.182 31.700 0.017 0.000 0.796 291 Q N -0.173 119.643 119.800 0.026 0.000 2.488 291 Q HA -0.039 4.301 4.340 0.000 0.000 0.211 291 Q C 1.172 177.186 176.000 0.023 0.000 0.967 291 Q CA 0.474 56.291 55.803 0.023 0.000 0.926 291 Q CB -0.398 28.354 28.738 0.023 0.000 0.992 291 Q HN 0.361 nan 8.270 nan 0.000 0.506 292 R N 2.133 122.649 120.500 0.026 0.000 2.204 292 R HA 0.135 4.475 4.340 0.000 0.000 0.341 292 R C -0.596 175.713 176.300 0.015 0.000 1.035 292 R CA -0.291 55.822 56.100 0.022 0.000 0.887 292 R CB 0.415 30.730 30.300 0.026 0.000 1.114 292 R HN -0.002 nan 8.270 nan 0.000 0.473 293 N N 2.762 121.469 118.700 0.011 0.000 2.453 293 N HA -0.039 4.701 4.740 0.000 0.000 0.253 293 N C -0.006 175.501 175.510 -0.005 0.000 1.252 293 N CA 0.030 53.083 53.050 0.006 0.000 0.917 293 N CB 0.760 39.252 38.487 0.008 0.000 1.117 293 N HN 0.591 nan 8.380 nan 0.000 0.442 294 D N -0.186 120.211 120.400 -0.006 0.000 2.348 294 D HA -0.083 4.557 4.640 0.000 0.000 0.216 294 D C 1.366 177.649 176.300 -0.029 0.000 0.970 294 D CA 0.746 54.736 54.000 -0.016 0.000 0.889 294 D CB 0.067 40.861 40.800 -0.010 0.000 0.912 294 D HN 0.519 nan 8.370 nan 0.000 0.524 295 S N -0.189 115.499 115.700 -0.020 0.000 2.461 295 S HA -0.014 4.456 4.470 0.000 0.000 0.228 295 S C 1.141 175.712 174.600 -0.048 0.000 1.005 295 S CA -0.146 58.040 58.200 -0.022 0.000 0.942 295 S CB -0.114 63.087 63.200 0.003 0.000 0.776 295 S HN -0.072 nan 8.310 nan 0.000 0.514 296 V N 5.641 125.524 119.914 -0.052 0.000 2.415 296 V HA 0.271 4.391 4.120 0.000 0.000 0.267 296 V C -1.872 174.111 176.094 -0.186 0.000 1.042 296 V CA -1.949 60.294 62.300 -0.095 0.000 1.000 296 V CB 0.037 31.835 31.823 -0.042 0.000 1.015 296 V HN 0.344 nan 8.190 nan 0.000 0.478 297 P HA 0.126 nan 4.420 nan 0.000 0.270 297 P C 0.096 177.235 177.300 -0.267 0.000 1.223 297 P CA 0.025 62.912 63.100 -0.355 0.000 0.785 297 P CB 0.568 31.910 31.700 -0.596 0.000 0.923 298 T N -1.175 113.265 114.554 -0.189 0.000 2.862 298 T HA 0.180 4.530 4.350 0.000 0.000 0.276 298 T C 1.209 175.823 174.700 -0.144 0.000 0.974 298 T CA -0.745 61.271 62.100 -0.140 0.000 0.966 298 T CB 0.414 69.222 68.868 -0.099 0.000 1.072 298 T HN 0.164 nan 8.240 nan 0.000 0.538 299 L N 1.237 122.389 121.223 -0.119 0.000 2.046 299 L HA 0.123 4.463 4.340 0.000 0.000 0.208 299 L C 2.749 179.557 176.870 -0.104 0.000 1.077 299 L CA 2.363 57.138 54.840 -0.108 0.000 0.747 299 L CB -1.535 40.460 42.059 -0.107 0.000 0.896 299 L HN 0.929 nan 8.230 nan 0.000 0.432 300 A N -1.322 121.438 122.820 -0.100 0.000 1.933 300 A HA -0.232 4.088 4.320 0.000 0.000 0.218 300 A C 2.163 179.694 177.584 -0.088 0.000 1.175 300 A CA 1.689 53.673 52.037 -0.087 0.000 0.628 300 A CB -0.476 18.479 19.000 -0.075 0.000 0.814 300 A HN 0.662 nan 8.150 nan 0.000 0.444 301 Q N -0.931 118.808 119.800 -0.102 0.000 2.079 301 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 301 Q C 2.222 178.152 176.000 -0.117 0.000 0.974 301 Q CA 1.562 57.299 55.803 -0.109 0.000 0.840 301 Q CB -0.284 28.375 28.738 -0.131 0.000 0.898 301 Q HN 0.705 nan 8.270 nan 0.000 0.430 302 M N -0.005 119.515 119.600 -0.132 0.000 2.117 302 M HA -0.145 4.336 4.480 0.000 0.000 0.262 302 M C 2.196 178.447 176.300 -0.082 0.000 1.065 302 M CA 1.415 56.654 55.300 -0.103 0.000 1.114 302 M CB -0.462 32.086 32.600 -0.087 0.000 1.361 302 M HN 0.180 nan 8.290 nan 0.000 0.408 303 T N -0.109 114.393 114.554 -0.087 0.000 2.720 303 T HA -0.192 4.158 4.350 0.000 0.000 0.268 303 T C 1.344 175.978 174.700 -0.110 0.000 1.037 303 T CA 1.915 63.961 62.100 -0.090 0.000 1.144 303 T CB -0.427 68.392 68.868 -0.082 0.000 0.864 303 T HN 0.404 nan 8.240 nan 0.000 0.444 304 D N 0.521 120.862 120.400 -0.098 0.000 2.097 304 D HA -0.085 4.555 4.640 0.000 0.000 0.197 304 D C 2.169 178.398 176.300 -0.120 0.000 0.984 304 D CA 1.003 54.943 54.000 -0.100 0.000 0.826 304 D CB -0.088 40.670 40.800 -0.071 0.000 0.973 304 D HN 0.084 nan 8.370 nan 0.000 0.460 305 K N 0.531 120.869 120.400 -0.103 0.000 2.026 305 K HA -0.018 4.302 4.320 0.000 0.000 0.208 305 K C 1.840 178.361 176.600 -0.131 0.000 1.048 305 K CA 1.628 57.857 56.287 -0.097 0.000 0.929 305 K CB -0.839 31.621 32.500 -0.066 0.000 0.713 305 K HN 0.122 nan 8.250 nan 0.000 0.439 306 A N 0.848 123.586 122.820 -0.136 0.000 1.883 306 A HA -0.137 4.183 4.320 0.000 0.000 0.217 306 A C 2.310 179.699 177.584 -0.325 0.000 1.186 306 A CA 1.886 53.817 52.037 -0.177 0.000 0.624 306 A CB -0.764 18.156 19.000 -0.134 0.000 0.822 306 A HN 0.367 nan 8.150 nan 0.000 0.444 307 I N -0.539 119.812 120.570 -0.364 0.000 2.264 307 I HA -0.278 3.892 4.170 0.000 0.000 0.248 307 I C 2.606 178.379 176.117 -0.573 0.000 1.111 307 I CA 1.868 62.803 61.300 -0.607 0.000 1.382 307 I CB -0.421 37.256 38.000 -0.538 0.000 1.060 307 I HN 0.599 nan 8.210 nan 0.000 0.418 308 E N 1.635 121.636 120.200 -0.331 0.000 2.031 308 E HA -0.215 4.135 4.350 0.000 0.000 0.193 308 E C 2.401 178.872 176.600 -0.215 0.000 0.994 308 E CA 1.237 57.504 56.400 -0.221 0.000 0.800 308 E CB -0.035 29.587 29.700 -0.130 0.000 0.752 308 E HN 0.458 nan 8.360 nan 0.000 0.447 309 L N 0.353 121.450 121.223 -0.210 0.000 2.046 309 L HA -0.198 4.142 4.340 0.000 0.000 0.208 309 L C 2.608 179.344 176.870 -0.222 0.000 1.077 309 L CA 0.487 55.225 54.840 -0.169 0.000 0.747 309 L CB -0.406 41.575 42.059 -0.130 0.000 0.896 309 L HN 0.237 nan 8.230 nan 0.000 0.432 310 L N -0.016 120.974 121.223 -0.389 0.000 2.056 310 L HA -0.135 4.205 4.340 0.000 0.000 0.207 310 L C 2.819 179.402 176.870 -0.479 0.000 1.078 310 L CA 1.912 56.440 54.840 -0.519 0.000 0.749 310 L CB -1.085 40.395 42.059 -0.966 0.000 0.901 310 L HN 0.322 nan 8.230 nan 0.000 0.433 311 S N -1.508 113.869 115.700 -0.539 0.000 2.547 311 S HA -0.152 4.318 4.470 0.000 0.000 0.235 311 S C 1.737 176.349 174.600 0.020 0.000 0.980 311 S CA 0.548 58.673 58.200 -0.125 0.000 0.941 311 S CB -0.479 62.696 63.200 -0.041 0.000 0.763 311 S HN 0.411 nan 8.310 nan 0.000 0.532 312 K N 1.477 121.850 120.400 -0.044 0.000 2.365 312 K HA 0.073 4.393 4.320 0.000 0.000 0.199 312 K C 0.664 177.283 176.600 0.031 0.000 1.045 312 K CA 0.253 56.539 56.287 -0.002 0.000 0.962 312 K CB -0.144 32.339 32.500 -0.028 0.000 0.759 312 K HN 0.340 nan 8.250 nan 0.000 0.469 313 N N 1.869 120.599 118.700 0.050 0.000 2.411 313 N HA -0.047 4.693 4.740 0.000 0.000 0.259 313 N C 0.495 176.073 175.510 0.113 0.000 1.103 313 N CA 0.296 53.394 53.050 0.080 0.000 0.954 313 N CB 1.055 39.603 38.487 0.101 0.000 1.085 313 N HN 0.044 nan 8.380 nan 0.000 0.485 314 E N 3.339 123.589 120.200 0.084 0.000 2.118 314 E HA -0.171 4.179 4.350 0.000 0.000 0.195 314 E C 0.986 177.637 176.600 0.085 0.000 0.992 314 E CA 1.225 57.673 56.400 0.080 0.000 0.804 314 E CB 0.279 30.012 29.700 0.055 0.000 0.741 314 E HN 0.631 nan 8.360 nan 0.000 0.458 315 K N -0.383 120.066 120.400 0.082 0.000 2.103 315 K HA -0.002 4.318 4.320 0.000 0.000 0.204 315 K C 1.143 177.798 176.600 0.092 0.000 1.052 315 K CA 0.934 57.266 56.287 0.074 0.000 0.945 315 K CB 0.252 32.790 32.500 0.063 0.000 0.722 315 K HN 0.157 nan 8.250 nan 0.000 0.443 316 G N 0.176 109.060 108.800 0.141 0.000 2.346 316 G HA2 0.182 4.142 3.960 0.000 0.000 0.294 316 G HA3 0.182 4.142 3.960 0.000 0.000 0.294 316 G C -1.636 173.428 174.900 0.273 0.000 1.294 316 G CA -0.669 44.535 45.100 0.172 0.000 0.962 316 G HN 0.182 nan 8.290 nan 0.000 0.508 317 F N -1.996 118.006 119.950 0.086 0.000 2.686 317 F HA 0.873 5.400 4.527 0.000 0.000 0.311 317 F C -1.563 174.314 175.800 0.129 0.000 1.128 317 F CA -1.865 56.187 58.000 0.087 0.000 0.946 317 F CB 1.799 40.816 39.000 0.028 0.000 1.336 317 F HN 0.916 nan 8.300 nan 0.000 0.457 318 F N 3.776 123.827 119.950 0.170 0.000 2.518 318 F HA 0.808 5.335 4.527 0.000 0.000 0.323 318 F C -2.213 173.716 175.800 0.215 0.000 1.129 318 F CA -1.141 56.892 58.000 0.054 0.000 0.920 318 F CB 1.802 40.820 39.000 0.030 0.000 1.160 318 F HN 0.746 nan 8.300 nan 0.000 0.440 319 L N 5.870 126.698 121.223 -0.658 0.000 2.410 319 L HA 0.527 4.867 4.340 0.000 0.000 0.270 319 L C -1.526 174.976 176.870 -0.612 0.000 0.983 319 L CA -0.253 54.356 54.840 -0.385 0.000 0.822 319 L CB 2.077 44.154 42.059 0.030 0.000 1.285 319 L HN 0.775 nan 8.230 nan 0.000 0.409 320 Q N 3.567 123.169 119.800 -0.330 0.000 2.333 320 Q HA 0.763 5.103 4.340 0.000 0.000 0.267 320 Q C -1.976 173.995 176.000 -0.048 0.000 1.012 320 Q CA -0.725 54.985 55.803 -0.154 0.000 0.824 320 Q CB 2.052 30.853 28.738 0.105 0.000 1.290 320 Q HN 0.628 nan 8.270 nan 0.000 0.449 321 V N 3.424 123.302 119.914 -0.060 0.000 2.604 321 V HA 0.479 4.599 4.120 0.000 0.000 0.305 321 V C -0.795 175.279 176.094 -0.034 0.000 1.043 321 V CA -0.719 61.555 62.300 -0.043 0.000 0.888 321 V CB 1.823 33.604 31.823 -0.071 0.000 0.995 321 V HN 0.829 nan 8.190 nan 0.000 0.429 322 E N 2.348 122.541 120.200 -0.012 0.000 2.224 322 E HA 0.590 4.940 4.350 0.000 0.000 0.265 322 E C -0.290 176.284 176.600 -0.042 0.000 0.878 322 E CA -0.615 55.780 56.400 -0.008 0.000 0.759 322 E CB 2.070 31.806 29.700 0.060 0.000 1.164 322 E HN 0.871 nan 8.360 nan 0.000 0.414 323 G N 2.792 111.549 108.800 -0.072 0.000 2.741 323 G HA2 0.413 4.373 3.960 0.000 0.000 0.336 323 G HA3 0.413 4.373 3.960 0.000 0.000 0.336 323 G C 0.576 175.425 174.900 -0.086 0.000 1.022 323 G CA 0.224 45.266 45.100 -0.096 0.000 1.193 323 G HN 0.558 nan 8.290 nan 0.000 0.455 324 A N 2.209 124.977 122.820 -0.086 0.000 1.873 324 A HA 0.016 4.336 4.320 0.000 0.000 0.215 324 A C 2.437 179.973 177.584 -0.081 0.000 1.186 324 A CA 1.783 53.754 52.037 -0.109 0.000 0.616 324 A CB -0.236 18.638 19.000 -0.211 0.000 0.823 324 A HN 0.505 nan 8.150 nan 0.000 0.442 325 S N -0.060 115.594 115.700 -0.078 0.000 2.595 325 S HA 0.043 4.513 4.470 0.000 0.000 0.235 325 S C 1.470 176.033 174.600 -0.060 0.000 0.974 325 S CA 0.544 58.712 58.200 -0.053 0.000 0.942 325 S CB -0.540 62.628 63.200 -0.053 0.000 0.766 325 S HN 0.525 nan 8.310 nan 0.000 0.536 326 I N 1.463 121.984 120.570 -0.081 0.000 2.179 326 I HA -0.221 3.949 4.170 0.000 0.000 0.242 326 I C 2.390 178.454 176.117 -0.088 0.000 1.088 326 I CA 1.572 62.812 61.300 -0.100 0.000 1.357 326 I CB -0.353 37.579 38.000 -0.114 0.000 1.051 326 I HN 0.286 nan 8.210 nan 0.000 0.409 327 D N 0.936 121.326 120.400 -0.017 0.000 2.084 327 D HA -0.207 4.433 4.640 0.000 0.000 0.196 327 D C 2.106 178.479 176.300 0.122 0.000 0.985 327 D CA 1.475 55.528 54.000 0.088 0.000 0.826 327 D CB 0.167 41.117 40.800 0.250 0.000 0.978 327 D HN -0.034 nan 8.370 nan 0.000 0.456 328 K N 0.036 120.536 120.400 0.165 0.000 2.063 328 K HA -0.111 4.209 4.320 0.000 0.000 0.208 328 K C 2.272 178.933 176.600 0.101 0.000 1.048 328 K CA 1.178 57.589 56.287 0.208 0.000 0.928 328 K CB -0.174 32.392 32.500 0.110 0.000 0.713 328 K HN 0.216 nan 8.250 nan 0.000 0.442 329 Q N -0.119 119.679 119.800 -0.003 0.000 2.230 329 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 329 Q C 1.792 177.721 176.000 -0.118 0.000 0.963 329 Q CA 1.084 56.857 55.803 -0.050 0.000 0.866 329 Q CB -0.368 28.337 28.738 -0.054 0.000 0.931 329 Q HN 0.446 nan 8.270 nan 0.000 0.452 330 N N -0.355 118.226 118.700 -0.197 0.000 2.142 330 N HA -0.157 4.583 4.740 0.000 0.000 0.186 330 N C 1.746 177.089 175.510 -0.278 0.000 1.023 330 N CA 0.663 53.517 53.050 -0.325 0.000 0.852 330 N CB 0.128 38.070 38.487 -0.908 0.000 0.998 330 N HN 0.243 nan 8.380 nan 0.000 0.424 331 H N -0.148 118.887 119.070 -0.058 0.000 2.352 331 H HA -0.027 4.529 4.556 0.000 0.000 0.299 331 H C 1.633 176.939 175.328 -0.037 0.000 1.097 331 H CA 1.471 57.584 56.048 0.107 0.000 1.311 331 H CB -0.344 29.518 29.762 0.167 0.000 1.377 331 H HN 0.316 nan 8.280 nan 0.000 0.504 332 A N 0.360 123.201 122.820 0.035 0.000 2.235 332 A HA 0.349 4.669 4.320 0.000 0.000 0.208 332 A C 1.441 178.888 177.584 -0.228 0.000 1.172 332 A CA 0.842 52.843 52.037 -0.061 0.000 0.786 332 A CB -0.404 18.577 19.000 -0.031 0.000 0.804 332 A HN 0.465 nan 8.150 nan 0.000 0.479 333 A N -0.740 121.779 122.820 -0.503 0.000 2.739 333 A HA -0.226 4.094 4.320 0.000 0.000 0.296 333 A C 0.097 177.328 177.584 -0.587 0.000 1.488 333 A CA 1.108 52.495 52.037 -1.083 0.000 0.746 333 A CB -2.516 16.065 19.000 -0.697 0.000 1.047 333 A HN 0.800 nan 8.150 nan 0.000 0.477 334 N N -0.495 118.002 118.700 -0.339 0.000 2.623 334 N HA 0.549 5.289 4.740 0.000 0.000 0.256 334 N C -1.700 173.815 175.510 0.008 0.000 1.045 334 N CA -1.927 51.062 53.050 -0.101 0.000 0.863 334 N CB 1.239 39.687 38.487 -0.065 0.000 1.182 334 N HN 0.049 nan 8.380 nan 0.000 0.523 335 P HA -0.160 nan 4.420 nan 0.000 0.215 335 P C 0.816 178.134 177.300 0.030 0.000 1.157 335 P CA 0.952 64.129 63.100 0.127 0.000 0.874 335 P CB 0.269 32.053 31.700 0.140 0.000 0.790 336 c N -1.099 117.522 118.600 0.033 0.000 2.432 336 c HA -0.027 4.543 4.570 0.000 0.000 0.277 336 c C 2.966 177.124 174.090 0.114 0.000 1.249 336 c CA 1.562 57.948 56.329 0.095 0.000 1.725 336 c CB -1.997 40.582 42.510 0.115 0.000 2.028 336 c HN 0.303 nan 8.230 nan 0.000 0.477 337 G N -0.670 108.162 108.800 0.053 0.000 2.446 337 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 337 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 337 G C 1.581 176.435 174.900 -0.077 0.000 1.168 337 G CA 1.048 46.150 45.100 0.003 0.000 0.771 337 G HN 0.681 nan 8.290 nan 0.000 0.551 338 Q N -0.184 119.579 119.800 -0.061 0.000 2.079 338 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 338 Q C 2.574 178.487 176.000 -0.145 0.000 0.974 338 Q CA 1.116 56.867 55.803 -0.086 0.000 0.840 338 Q CB -0.185 28.539 28.738 -0.022 0.000 0.898 338 Q HN 0.565 nan 8.270 nan 0.000 0.430 339 I N 0.232 120.715 120.570 -0.146 0.000 2.252 339 I HA -0.145 4.025 4.170 0.000 0.000 0.245 339 I C 2.379 178.164 176.117 -0.553 0.000 1.102 339 I CA 1.011 62.182 61.300 -0.215 0.000 1.385 339 I CB -0.579 37.347 38.000 -0.122 0.000 1.064 339 I HN 0.338 nan 8.210 nan 0.000 0.414 340 G N 0.541 108.845 108.800 -0.827 0.000 2.442 340 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 340 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 340 G C 1.527 175.939 174.900 -0.814 0.000 1.141 340 G CA 0.661 44.832 45.100 -1.548 0.000 0.763 340 G HN 0.282 nan 8.290 nan 0.000 0.554 341 E N 0.431 120.350 120.200 -0.467 0.000 2.204 341 E HA -0.056 4.294 4.350 0.000 0.000 0.194 341 E C 2.704 179.120 176.600 -0.306 0.000 0.989 341 E CA 1.148 57.358 56.400 -0.317 0.000 0.824 341 E CB -0.607 28.968 29.700 -0.209 0.000 0.756 341 E HN 0.390 nan 8.360 nan 0.000 0.477 342 T N 0.654 115.015 114.554 -0.323 0.000 2.942 342 T HA -0.030 4.320 4.350 0.000 0.000 0.265 342 T C 2.137 176.585 174.700 -0.420 0.000 1.062 342 T CA 0.611 62.514 62.100 -0.327 0.000 1.139 342 T CB -0.045 68.669 68.868 -0.255 0.000 0.883 342 T HN -0.036 nan 8.240 nan 0.000 0.468 343 V N 1.958 121.642 119.914 -0.383 0.000 2.358 343 V HA -0.158 3.962 4.120 0.000 0.000 0.246 343 V C 2.454 178.392 176.094 -0.259 0.000 1.047 343 V CA 1.896 64.031 62.300 -0.276 0.000 1.035 343 V CB -0.552 31.125 31.823 -0.244 0.000 0.658 343 V HN 0.455 nan 8.190 nan 0.000 0.452 344 D N -0.076 120.151 120.400 -0.289 0.000 2.104 344 D HA -0.207 4.433 4.640 0.000 0.000 0.194 344 D C 1.961 178.140 176.300 -0.201 0.000 0.994 344 D CA 1.507 55.378 54.000 -0.215 0.000 0.830 344 D CB -0.163 40.505 40.800 -0.220 0.000 0.959 344 D HN 0.288 nan 8.370 nan 0.000 0.452 345 L N 0.576 121.656 121.223 -0.239 0.000 2.046 345 L HA -0.088 4.252 4.340 0.000 0.000 0.208 345 L C 1.761 178.484 176.870 -0.246 0.000 1.077 345 L CA 2.166 56.870 54.840 -0.226 0.000 0.747 345 L CB -1.039 40.874 42.059 -0.244 0.000 0.896 345 L HN 0.065 nan 8.230 nan 0.000 0.432 346 D N -0.715 119.485 120.400 -0.334 0.000 2.133 346 D HA -0.253 4.387 4.640 0.000 0.000 0.195 346 D C 1.935 178.122 176.300 -0.189 0.000 0.997 346 D CA 1.735 55.532 54.000 -0.338 0.000 0.840 346 D CB -0.029 40.463 40.800 -0.514 0.000 0.947 346 D HN 0.582 nan 8.370 nan 0.000 0.452 347 E N -0.142 119.970 120.200 -0.146 0.000 2.077 347 E HA -0.177 4.173 4.350 0.000 0.000 0.193 347 E C 2.201 178.746 176.600 -0.092 0.000 0.989 347 E CA 0.982 57.326 56.400 -0.094 0.000 0.800 347 E CB -0.214 29.441 29.700 -0.076 0.000 0.746 347 E HN 0.415 nan 8.360 nan 0.000 0.452 348 A N 0.987 123.741 122.820 -0.110 0.000 1.902 348 A HA -0.137 4.183 4.320 0.000 0.000 0.217 348 A C 2.504 180.035 177.584 -0.088 0.000 1.181 348 A CA 1.128 53.107 52.037 -0.097 0.000 0.623 348 A CB -0.591 18.344 19.000 -0.108 0.000 0.818 348 A HN 0.117 nan 8.150 nan 0.000 0.443 349 V N -0.064 119.784 119.914 -0.111 0.000 2.407 349 V HA -0.313 3.807 4.120 0.000 0.000 0.248 349 V C 2.609 178.659 176.094 -0.074 0.000 1.055 349 V CA 2.177 64.417 62.300 -0.099 0.000 1.049 349 V CB -0.931 30.812 31.823 -0.134 0.000 0.662 349 V HN 0.626 nan 8.190 nan 0.000 0.455 350 Q N -0.490 119.263 119.800 -0.079 0.000 2.050 350 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 350 Q C 2.599 178.581 176.000 -0.029 0.000 0.980 350 Q CA 1.341 57.108 55.803 -0.059 0.000 0.840 350 Q CB -0.220 28.485 28.738 -0.056 0.000 0.898 350 Q HN 0.470 nan 8.270 nan 0.000 0.424 351 R N 0.274 120.759 120.500 -0.025 0.000 2.091 351 R HA -0.124 4.216 4.340 0.000 0.000 0.238 351 R C 2.094 178.423 176.300 0.048 0.000 1.136 351 R CA 1.438 57.539 56.100 0.002 0.000 0.959 351 R CB -1.029 29.257 30.300 -0.024 0.000 0.856 351 R HN 0.301 nan 8.270 nan 0.000 0.437 352 A N 0.898 123.738 122.820 0.033 0.000 1.873 352 A HA -0.112 4.208 4.320 0.000 0.000 0.215 352 A C 2.184 179.848 177.584 0.134 0.000 1.186 352 A CA 0.973 53.066 52.037 0.093 0.000 0.616 352 A CB -0.444 18.580 19.000 0.039 0.000 0.823 352 A HN 0.130 nan 8.150 nan 0.000 0.442 353 L N 0.105 121.349 121.223 0.036 0.000 2.093 353 L HA -0.120 4.220 4.340 0.000 0.000 0.208 353 L C 2.271 179.125 176.870 -0.026 0.000 1.085 353 L CA 1.983 56.800 54.840 -0.038 0.000 0.755 353 L CB -0.997 40.989 42.059 -0.122 0.000 0.904 353 L HN 0.512 nan 8.230 nan 0.000 0.435 354 E N -1.614 118.599 120.200 0.021 0.000 2.051 354 E HA -0.280 4.070 4.350 0.000 0.000 0.192 354 E C 2.046 178.694 176.600 0.081 0.000 0.991 354 E CA 1.500 57.919 56.400 0.032 0.000 0.799 354 E CB -0.302 29.425 29.700 0.044 0.000 0.748 354 E HN 0.417 nan 8.360 nan 0.000 0.449 355 F N 1.460 121.422 119.950 0.021 0.000 2.102 355 F HA -0.156 4.371 4.527 0.000 0.000 0.298 355 F C 2.173 178.021 175.800 0.080 0.000 1.105 355 F CA 1.484 59.516 58.000 0.054 0.000 1.239 355 F CB -0.481 38.566 39.000 0.077 0.000 0.991 355 F HN -0.039 nan 8.300 nan 0.000 0.474 356 A N 0.524 123.365 122.820 0.034 0.000 1.908 356 A HA -0.230 4.090 4.320 0.000 0.000 0.218 356 A C 2.265 179.871 177.584 0.037 0.000 1.181 356 A CA 2.059 54.105 52.037 0.015 0.000 0.627 356 A CB -0.734 18.429 19.000 0.272 0.000 0.818 356 A HN 0.516 nan 8.150 nan 0.000 0.445 357 K N -0.459 119.958 120.400 0.028 0.000 2.062 357 K HA -0.120 4.200 4.320 0.000 0.000 0.205 357 K C 2.258 178.840 176.600 -0.029 0.000 1.051 357 K CA 1.225 57.536 56.287 0.041 0.000 0.941 357 K CB -0.135 32.337 32.500 -0.046 0.000 0.719 357 K HN 0.433 nan 8.250 nan 0.000 0.440 358 K N 1.805 122.149 120.400 -0.093 0.000 2.001 358 K HA -0.192 4.128 4.320 0.000 0.000 0.208 358 K C 1.927 178.426 176.600 -0.169 0.000 1.048 358 K CA 1.562 57.784 56.287 -0.108 0.000 0.932 358 K CB -0.025 32.422 32.500 -0.090 0.000 0.715 358 K HN 0.033 nan 8.250 nan 0.000 0.437 359 E N 0.055 120.043 120.200 -0.353 0.000 2.047 359 E HA -0.131 4.219 4.350 0.000 0.000 0.191 359 E C 1.049 177.531 176.600 -0.196 0.000 0.987 359 E CA 1.591 57.766 56.400 -0.375 0.000 0.799 359 E CB -0.160 29.037 29.700 -0.838 0.000 0.752 359 E HN 0.630 nan 8.360 nan 0.000 0.449 360 G N 0.870 109.577 108.800 -0.154 0.000 2.179 360 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 360 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 360 G C 0.576 175.422 174.900 -0.090 0.000 0.977 360 G CA 0.556 45.606 45.100 -0.083 0.000 0.641 360 G HN 0.326 nan 8.290 nan 0.000 0.533 361 N N 0.254 118.897 118.700 -0.094 0.000 2.377 361 N HA 0.164 4.904 4.740 0.000 0.000 0.259 361 N C -0.477 174.997 175.510 -0.061 0.000 1.332 361 N CA 0.226 53.235 53.050 -0.068 0.000 0.877 361 N CB 1.122 39.586 38.487 -0.039 0.000 1.299 361 N HN 0.261 nan 8.380 nan 0.000 0.501 362 T N 1.514 116.029 114.554 -0.065 0.000 2.779 362 T HA 0.336 4.686 4.350 0.000 0.000 0.280 362 T C -0.336 174.349 174.700 -0.026 0.000 0.987 362 T CA -0.412 61.675 62.100 -0.023 0.000 0.966 362 T CB 1.824 70.737 68.868 0.074 0.000 0.933 362 T HN 0.003 nan 8.240 nan 0.000 0.442 363 L N 5.846 127.048 121.223 -0.036 0.000 2.265 363 L HA 0.631 4.971 4.340 0.000 0.000 0.288 363 L C -0.886 175.987 176.870 0.005 0.000 1.058 363 L CA -0.226 54.596 54.840 -0.030 0.000 0.809 363 L CB 0.619 42.667 42.059 -0.018 0.000 1.179 363 L HN 0.401 nan 8.230 nan 0.000 0.429 364 V N 6.924 126.873 119.914 0.058 0.000 2.459 364 V HA 0.535 4.655 4.120 0.000 0.000 0.295 364 V C 0.039 176.146 176.094 0.021 0.000 1.029 364 V CA -0.424 61.912 62.300 0.060 0.000 0.874 364 V CB 1.523 33.427 31.823 0.136 0.000 0.985 364 V HN 0.653 nan 8.190 nan 0.000 0.438 365 I N 4.446 124.993 120.570 -0.040 0.000 2.545 365 I HA 0.654 4.824 4.170 0.000 0.000 0.292 365 I C -0.935 175.108 176.117 -0.123 0.000 1.040 365 I CA -0.847 60.406 61.300 -0.078 0.000 1.068 365 I CB 2.407 40.347 38.000 -0.099 0.000 1.251 365 I HN 0.279 nan 8.210 nan 0.000 0.424 366 V N 4.240 124.071 119.914 -0.138 0.000 2.638 366 V HA 0.768 4.888 4.120 0.000 0.000 0.306 366 V C -0.279 175.689 176.094 -0.209 0.000 1.052 366 V CA -0.249 61.951 62.300 -0.167 0.000 0.885 366 V CB 2.004 33.747 31.823 -0.133 0.000 0.999 366 V HN 0.906 nan 8.190 nan 0.000 0.424 367 T N 2.425 116.830 114.554 -0.248 0.000 2.658 367 T HA 0.791 5.142 4.350 0.000 0.000 0.306 367 T C -1.530 173.028 174.700 -0.238 0.000 1.544 367 T CA 0.440 62.373 62.100 -0.279 0.000 0.991 367 T CB 1.664 70.273 68.868 -0.432 0.000 1.774 367 T HN 1.218 nan 8.240 nan 0.000 0.479 368 A N 0.387 123.097 122.820 -0.184 0.000 2.435 368 A HA 0.701 5.021 4.320 0.000 0.000 0.296 368 A C 0.542 178.085 177.584 -0.068 0.000 1.147 368 A CA 0.132 52.075 52.037 -0.158 0.000 0.775 368 A CB 1.175 20.072 19.000 -0.172 0.000 1.340 368 A HN 0.883 nan 8.150 nan 0.000 0.427 369 D N -0.622 119.715 120.400 -0.104 0.000 2.213 369 D HA 0.107 4.747 4.640 0.000 0.000 0.205 369 D C 0.436 176.627 176.300 -0.181 0.000 0.961 369 D CA 1.869 55.935 54.000 0.110 0.000 0.853 369 D CB -0.301 40.679 40.800 0.301 0.000 0.967 369 D HN 0.816 nan 8.370 nan 0.000 0.496 370 H N -2.902 115.977 119.070 -0.318 0.000 2.935 370 H HA 0.687 5.243 4.556 0.000 0.000 0.297 370 H C -1.143 174.004 175.328 -0.303 0.000 1.423 370 H CA -0.835 54.791 56.048 -0.703 0.000 1.161 370 H CB 0.627 30.110 29.762 -0.466 0.000 1.841 370 H HN 0.074 nan 8.280 nan 0.000 0.506 371 A N 0.519 123.341 122.820 0.004 0.000 2.267 371 A HA 0.514 4.834 4.320 0.000 0.000 0.271 371 A C -0.340 177.383 177.584 0.232 0.000 1.131 371 A CA 0.099 52.221 52.037 0.142 0.000 0.818 371 A CB 0.234 19.374 19.000 0.234 0.000 1.118 371 A HN 0.802 nan 8.150 nan 0.000 0.501 372 H N -2.666 116.481 119.070 0.128 0.000 3.199 372 H HA 0.601 5.157 4.556 0.000 0.000 0.292 372 H C 1.045 176.450 175.328 0.128 0.000 1.600 372 H CA 0.178 56.312 56.048 0.144 0.000 1.235 372 H CB 1.473 31.278 29.762 0.071 0.000 1.839 372 H HN 0.604 nan 8.280 nan 0.000 0.623 373 A N 0.297 123.429 122.820 0.519 0.000 1.898 373 A HA -0.014 4.306 4.320 0.000 0.000 0.214 373 A C 0.861 178.509 177.584 0.106 0.000 1.183 373 A CA 1.056 53.279 52.037 0.311 0.000 0.622 373 A CB -0.835 18.412 19.000 0.412 0.000 0.824 373 A HN 0.580 nan 8.150 nan 0.000 0.444 374 S N 0.378 116.071 115.700 -0.011 0.000 2.593 374 S HA 0.219 4.689 4.470 0.000 0.000 0.300 374 S C -0.250 174.229 174.600 -0.200 0.000 1.267 374 S CA -0.004 57.983 58.200 -0.355 0.000 1.065 374 S CB 0.150 63.135 63.200 -0.358 0.000 0.807 374 S HN 0.529 nan 8.310 nan 0.000 0.499 375 Q N 1.969 121.617 119.800 -0.252 0.000 2.413 375 Q HA 0.551 4.891 4.340 0.000 0.000 0.276 375 Q C -0.907 175.024 176.000 -0.114 0.000 1.099 375 Q CA -0.733 54.999 55.803 -0.118 0.000 0.814 375 Q CB 2.221 30.922 28.738 -0.062 0.000 1.379 375 Q HN 0.765 nan 8.270 nan 0.000 0.436 376 I N 2.717 123.256 120.570 -0.051 0.000 2.307 376 I HA 0.286 4.457 4.170 0.000 0.000 0.289 376 I C -0.078 176.032 176.117 -0.010 0.000 1.021 376 I CA -0.678 60.606 61.300 -0.025 0.000 1.224 376 I CB 0.801 38.801 38.000 -0.001 0.000 1.376 376 I HN 0.311 nan 8.210 nan 0.000 0.470 377 V N 3.230 123.140 119.914 -0.006 0.000 3.103 377 V HA 0.851 4.971 4.120 0.000 0.000 0.318 377 V C 0.410 176.511 176.094 0.011 0.000 1.114 377 V CA -1.010 61.294 62.300 0.005 0.000 1.020 377 V CB 1.567 33.395 31.823 0.009 0.000 1.085 377 V HN 0.706 nan 8.190 nan 0.000 0.446 378 A N 1.629 124.456 122.820 0.012 0.000 2.483 378 A HA 0.476 4.796 4.320 0.000 0.000 0.238 378 A C -1.232 176.359 177.584 0.012 0.000 1.070 378 A CA -0.443 51.601 52.037 0.011 0.000 0.770 378 A CB -0.557 18.448 19.000 0.009 0.000 1.008 378 A HN 0.854 nan 8.150 nan 0.000 0.497 379 P HA -0.177 nan 4.420 nan 0.000 0.216 379 P C 0.616 177.918 177.300 0.002 0.000 1.150 379 P CA 1.774 64.880 63.100 0.010 0.000 0.843 379 P CB 0.086 31.790 31.700 0.007 0.000 0.787 380 D N -2.933 117.465 120.400 -0.003 0.000 2.340 380 D HA -0.004 4.636 4.640 0.000 0.000 0.217 380 D C -0.104 176.187 176.300 -0.016 0.000 1.081 380 D CA 0.196 54.187 54.000 -0.015 0.000 0.842 380 D CB -1.010 39.780 40.800 -0.016 0.000 0.934 380 D HN 0.007 nan 8.370 nan 0.000 0.511 381 T N 1.372 115.926 114.554 -0.001 0.000 2.905 381 T HA -0.045 4.306 4.350 0.000 0.000 0.299 381 T C 0.211 174.915 174.700 0.007 0.000 1.024 381 T CA 0.377 62.483 62.100 0.010 0.000 1.151 381 T CB 0.909 69.792 68.868 0.025 0.000 0.987 381 T HN 0.069 nan 8.240 nan 0.000 0.535 382 K N 2.343 122.750 120.400 0.013 0.000 2.414 382 K HA 0.558 4.878 4.320 0.000 0.000 0.251 382 K C -0.434 176.234 176.600 0.114 0.000 1.037 382 K CA -0.429 55.867 56.287 0.016 0.000 0.980 382 K CB 0.504 32.982 32.500 -0.037 0.000 1.280 382 K HN 0.710 nan 8.250 nan 0.000 0.451 383 A N 3.558 126.479 122.820 0.169 0.000 2.311 383 A HA 0.528 4.848 4.320 0.000 0.000 0.334 383 A C -1.846 175.903 177.584 0.275 0.000 1.139 383 A CA -1.341 50.804 52.037 0.181 0.000 0.830 383 A CB 0.581 19.665 19.000 0.140 0.000 1.234 383 A HN 0.593 nan 8.150 nan 0.000 0.483 384 P HA 0.063 nan 4.420 nan 0.000 0.231 384 P C 0.899 178.310 177.300 0.185 0.000 1.168 384 P CA 1.241 64.480 63.100 0.231 0.000 0.779 384 P CB 0.354 32.125 31.700 0.119 0.000 0.844 385 G N 0.384 109.302 108.800 0.197 0.000 2.945 385 G HA2 0.525 4.485 3.960 0.000 0.000 0.156 385 G HA3 0.525 4.485 3.960 0.000 0.000 0.156 385 G C -0.642 174.404 174.900 0.244 0.000 1.375 385 G CA -0.585 44.620 45.100 0.175 0.000 1.039 385 G HN 0.044 nan 8.290 nan 0.000 0.586 386 L N 1.042 122.403 121.223 0.229 0.000 2.295 386 L HA 0.570 4.910 4.340 0.000 0.000 0.285 386 L C 0.221 177.252 176.870 0.267 0.000 1.035 386 L CA -0.627 54.354 54.840 0.236 0.000 0.806 386 L CB 1.849 44.020 42.059 0.187 0.000 1.214 386 L HN 0.689 nan 8.230 nan 0.000 0.426 387 T N 0.040 114.719 114.554 0.207 0.000 2.883 387 T HA 0.653 5.003 4.350 0.000 0.000 0.296 387 T C -0.945 173.844 174.700 0.148 0.000 1.117 387 T CA -0.856 61.347 62.100 0.172 0.000 1.006 387 T CB 2.555 71.495 68.868 0.119 0.000 1.191 387 T HN 0.631 nan 8.240 nan 0.000 0.508 388 Q N -0.012 119.865 119.800 0.128 0.000 2.352 388 Q HA 0.613 4.953 4.340 0.000 0.000 0.270 388 Q C -1.990 174.063 176.000 0.089 0.000 1.006 388 Q CA -0.940 54.927 55.803 0.108 0.000 0.880 388 Q CB 2.057 30.872 28.738 0.129 0.000 1.392 388 Q HN 1.191 nan 8.270 nan 0.000 0.401 389 A N 3.610 126.475 122.820 0.075 0.000 2.301 389 A HA 0.779 5.099 4.320 0.000 0.000 0.312 389 A C -1.301 176.337 177.584 0.090 0.000 1.182 389 A CA -0.395 51.684 52.037 0.070 0.000 0.826 389 A CB 0.524 19.554 19.000 0.050 0.000 1.134 389 A HN 0.604 nan 8.150 nan 0.000 0.501 390 L N 1.960 123.254 121.223 0.117 0.000 2.370 390 L HA 0.407 4.747 4.340 0.000 0.000 0.266 390 L C -0.344 176.625 176.870 0.166 0.000 1.002 390 L CA -0.729 54.220 54.840 0.182 0.000 0.818 390 L CB 2.023 44.248 42.059 0.276 0.000 1.325 390 L HN 0.595 nan 8.230 nan 0.000 0.418 391 N N 1.162 119.955 118.700 0.155 0.000 2.420 391 N HA 0.270 5.010 4.740 0.000 0.000 0.249 391 N C -0.148 175.306 175.510 -0.092 0.000 1.033 391 N CA -0.161 52.909 53.050 0.033 0.000 0.944 391 N CB 1.422 39.913 38.487 0.006 0.000 1.113 391 N HN 0.744 nan 8.380 nan 0.000 0.502 392 T N -1.421 113.048 114.554 -0.143 0.000 2.849 392 T HA 0.206 4.556 4.350 0.000 0.000 0.276 392 T C 1.288 175.785 174.700 -0.338 0.000 0.971 392 T CA -0.550 61.340 62.100 -0.350 0.000 0.949 392 T CB 1.494 70.276 68.868 -0.142 0.000 1.093 392 T HN 0.369 nan 8.240 nan 0.000 0.545 393 K N -0.212 119.980 120.400 -0.347 0.000 2.209 393 K HA -0.121 4.199 4.320 0.000 0.000 0.204 393 K C 1.046 177.565 176.600 -0.135 0.000 1.048 393 K CA 1.328 57.480 56.287 -0.224 0.000 0.940 393 K CB -0.262 32.133 32.500 -0.175 0.000 0.729 393 K HN 0.537 nan 8.250 nan 0.000 0.451 394 D N -0.291 120.041 120.400 -0.113 0.000 2.363 394 D HA -0.016 4.624 4.640 0.000 0.000 0.220 394 D C 0.966 177.227 176.300 -0.064 0.000 0.994 394 D CA 1.092 55.049 54.000 -0.073 0.000 0.890 394 D CB 0.322 41.090 40.800 -0.054 0.000 0.906 394 D HN 0.512 nan 8.370 nan 0.000 0.530 395 G N 0.492 109.245 108.800 -0.079 0.000 2.143 395 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 395 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 395 G C 0.371 175.246 174.900 -0.042 0.000 0.991 395 G CA 0.371 45.435 45.100 -0.059 0.000 0.689 395 G HN 0.643 nan 8.290 nan 0.000 0.522 396 A N -0.991 121.805 122.820 -0.040 0.000 2.330 396 A HA 0.886 5.206 4.320 0.000 0.000 0.329 396 A C 0.074 177.653 177.584 -0.008 0.000 1.135 396 A CA -0.264 51.761 52.037 -0.021 0.000 0.817 396 A CB 1.960 20.950 19.000 -0.017 0.000 1.269 396 A HN 1.090 nan 8.150 nan 0.000 0.469 397 V N 2.025 121.943 119.914 0.007 0.000 2.465 397 V HA 0.447 4.567 4.120 0.000 0.000 0.279 397 V C 0.146 176.262 176.094 0.037 0.000 1.045 397 V CA -0.044 62.272 62.300 0.026 0.000 0.938 397 V CB 1.149 32.986 31.823 0.023 0.000 0.986 397 V HN 0.900 nan 8.190 nan 0.000 0.467 398 M N 5.609 125.247 119.600 0.064 0.000 2.321 398 M HA 0.625 5.105 4.480 0.000 0.000 0.315 398 M C -1.625 174.717 176.300 0.069 0.000 1.052 398 M CA -0.478 54.862 55.300 0.067 0.000 0.936 398 M CB 1.859 34.516 32.600 0.095 0.000 1.639 398 M HN 0.422 nan 8.290 nan 0.000 0.433 399 V N 6.076 126.018 119.914 0.047 0.000 2.435 399 V HA 0.489 4.609 4.120 0.000 0.000 0.290 399 V C -0.215 175.891 176.094 0.019 0.000 1.030 399 V CA -0.449 61.876 62.300 0.041 0.000 0.881 399 V CB 1.783 33.626 31.823 0.033 0.000 0.983 399 V HN 0.939 nan 8.190 nan 0.000 0.445 400 M N 3.474 123.082 119.600 0.014 0.000 2.364 400 M HA 0.496 4.976 4.480 0.000 0.000 0.334 400 M C -0.272 175.964 176.300 -0.106 0.000 1.107 400 M CA -0.060 55.196 55.300 -0.072 0.000 0.988 400 M CB 2.056 34.615 32.600 -0.068 0.000 1.673 400 M HN 0.660 nan 8.290 nan 0.000 0.441 401 S N 2.216 117.780 115.700 -0.226 0.000 2.513 401 S HA 0.663 5.133 4.470 0.000 0.000 0.299 401 S C -1.798 172.596 174.600 -0.344 0.000 1.087 401 S CA -0.484 57.630 58.200 -0.143 0.000 1.012 401 S CB 0.826 64.005 63.200 -0.034 0.000 1.044 401 S HN 0.542 nan 8.310 nan 0.000 0.485 402 Y N 2.096 122.437 120.300 0.069 0.000 2.526 402 Y HA 0.486 5.036 4.550 0.000 0.000 0.328 402 Y C 0.979 176.926 175.900 0.079 0.000 0.995 402 Y CA -0.745 57.398 58.100 0.072 0.000 1.304 402 Y CB 1.699 40.197 38.460 0.064 0.000 1.096 402 Y HN 0.831 nan 8.280 nan 0.000 0.499 403 G N 1.373 110.275 108.800 0.169 0.000 4.144 403 G HA2 -0.014 3.946 3.960 0.000 0.000 0.297 403 G HA3 -0.014 3.946 3.960 0.000 0.000 0.297 403 G C 0.261 175.229 174.900 0.113 0.000 1.090 403 G CA -0.387 44.794 45.100 0.134 0.000 0.870 403 G HN 0.576 nan 8.290 nan 0.000 0.532 404 N N -0.834 117.945 118.700 0.132 0.000 2.204 404 N HA 0.203 4.943 4.740 0.000 0.000 0.219 404 N C -0.191 175.377 175.510 0.097 0.000 1.151 404 N CA -0.428 52.687 53.050 0.109 0.000 0.867 404 N CB 0.950 39.509 38.487 0.119 0.000 1.043 404 N HN -0.013 nan 8.380 nan 0.000 0.516 405 S N -0.533 115.223 115.700 0.094 0.000 2.592 405 S HA 0.253 4.723 4.470 0.000 0.000 0.275 405 S C -0.394 174.233 174.600 0.046 0.000 1.169 405 S CA -0.564 57.678 58.200 0.070 0.000 0.958 405 S CB 1.027 64.279 63.200 0.087 0.000 1.095 405 S HN 0.200 nan 8.310 nan 0.000 0.471 406 E N 1.740 121.953 120.200 0.021 0.000 2.478 406 E HA 0.064 4.414 4.350 0.000 0.000 0.194 406 E C 0.408 177.005 176.600 -0.004 0.000 1.045 406 E CA 0.208 56.606 56.400 -0.004 0.000 0.868 406 E CB 0.307 29.996 29.700 -0.018 0.000 0.885 406 E HN 0.595 nan 8.360 nan 0.000 0.505 407 E N 0.757 120.963 120.200 0.009 0.000 2.849 407 E HA 0.053 4.403 4.350 0.000 0.000 0.257 407 E C 0.168 176.773 176.600 0.009 0.000 1.306 407 E CA -0.126 56.276 56.400 0.004 0.000 1.058 407 E CB 0.346 30.049 29.700 0.005 0.000 1.249 407 E HN -0.029 nan 8.360 nan 0.000 0.638 408 D N 0.176 120.578 120.400 0.003 0.000 2.352 408 D HA 0.069 4.709 4.640 0.000 0.000 0.236 408 D C -0.349 175.961 176.300 0.017 0.000 1.148 408 D CA 0.382 54.384 54.000 0.003 0.000 0.844 408 D CB 0.186 40.982 40.800 -0.007 0.000 0.933 408 D HN 0.075 nan 8.370 nan 0.000 0.507 409 S N 0.357 116.083 115.700 0.044 0.000 2.592 409 S HA 0.136 4.606 4.470 0.000 0.000 0.275 409 S C -0.932 173.775 174.600 0.179 0.000 1.169 409 S CA -0.829 57.433 58.200 0.103 0.000 0.958 409 S CB 1.316 64.537 63.200 0.035 0.000 1.095 409 S HN -0.155 nan 8.310 nan 0.000 0.471 410 Q N 2.753 122.703 119.800 0.250 0.000 2.340 410 Q HA 0.379 4.719 4.340 0.000 0.000 0.249 410 Q C 0.103 176.334 176.000 0.386 0.000 0.957 410 Q CA -0.019 55.947 55.803 0.273 0.000 0.882 410 Q CB 0.674 29.567 28.738 0.258 0.000 1.235 410 Q HN 0.690 nan 8.270 nan 0.000 0.439 411 E N 0.952 121.309 120.200 0.261 0.000 2.250 411 E HA 0.226 4.576 4.350 0.000 0.000 0.269 411 E C -0.365 176.292 176.600 0.094 0.000 1.018 411 E CA -0.500 55.993 56.400 0.154 0.000 0.873 411 E CB 0.860 30.612 29.700 0.088 0.000 1.134 411 E HN 0.488 nan 8.360 nan 0.000 0.403 412 H N 0.112 119.068 119.070 -0.191 0.000 2.745 412 H HA 0.126 4.682 4.556 0.000 0.000 0.373 412 H C 0.336 175.650 175.328 -0.023 0.000 1.226 412 H CA -0.091 55.778 56.048 -0.297 0.000 1.435 412 H CB 0.817 30.363 29.762 -0.360 0.000 1.461 412 H HN 0.460 nan 8.280 nan 0.000 0.616 413 T N -1.990 112.693 114.554 0.215 0.000 2.901 413 T HA 0.373 4.723 4.350 0.000 0.000 0.293 413 T C 1.004 175.870 174.700 0.276 0.000 1.084 413 T CA -0.592 61.634 62.100 0.209 0.000 1.008 413 T CB 1.660 70.636 68.868 0.181 0.000 1.170 413 T HN 0.627 nan 8.240 nan 0.000 0.509 414 G N 0.168 109.109 108.800 0.234 0.000 3.042 414 G HA2 0.241 4.201 3.960 0.000 0.000 0.212 414 G HA3 0.241 4.201 3.960 0.000 0.000 0.212 414 G C 0.566 175.563 174.900 0.163 0.000 1.166 414 G CA -0.043 45.203 45.100 0.242 0.000 0.767 414 G HN 0.885 nan 8.290 nan 0.000 0.546 415 S N 0.768 116.586 115.700 0.197 0.000 2.549 415 S HA 0.159 4.629 4.470 0.000 0.000 0.286 415 S C 0.938 175.679 174.600 0.235 0.000 1.314 415 S CA -0.482 57.815 58.200 0.162 0.000 1.062 415 S CB 0.328 63.619 63.200 0.153 0.000 0.865 415 S HN 0.617 nan 8.310 nan 0.000 0.498 416 Q N 4.552 124.438 119.800 0.144 0.000 2.432 416 Q HA 0.421 4.761 4.340 0.000 0.000 0.264 416 Q C -0.015 176.145 176.000 0.266 0.000 1.035 416 Q CA -0.332 55.594 55.803 0.205 0.000 0.908 416 Q CB 0.327 29.154 28.738 0.148 0.000 1.280 416 Q HN 0.643 nan 8.270 nan 0.000 0.455 417 L N -1.361 120.061 121.223 0.332 0.000 2.397 417 L HA 0.623 4.963 4.340 0.000 0.000 0.251 417 L C -0.691 176.240 176.870 0.103 0.000 1.064 417 L CA -1.312 53.650 54.840 0.203 0.000 0.859 417 L CB 1.823 43.990 42.059 0.179 0.000 1.468 417 L HN 0.878 nan 8.230 nan 0.000 0.411 418 R N 1.188 121.698 120.500 0.016 0.000 2.570 418 R HA 0.479 4.819 4.340 0.000 0.000 0.277 418 R C -0.985 175.196 176.300 -0.198 0.000 1.039 418 R CA 0.027 56.091 56.100 -0.059 0.000 1.065 418 R CB 0.513 30.792 30.300 -0.035 0.000 0.964 418 R HN 0.768 nan 8.270 nan 0.000 0.428 419 I N 3.050 123.476 120.570 -0.239 0.000 2.533 419 I HA 0.543 4.713 4.170 0.000 0.000 0.290 419 I C -1.504 174.508 176.117 -0.175 0.000 1.056 419 I CA -0.445 60.648 61.300 -0.345 0.000 1.057 419 I CB 1.898 39.539 38.000 -0.598 0.000 1.240 419 I HN 0.799 nan 8.210 nan 0.000 0.423 420 A N 5.663 128.399 122.820 -0.140 0.000 2.454 420 A HA 1.008 5.328 4.320 0.000 0.000 0.302 420 A C -1.316 176.241 177.584 -0.045 0.000 1.079 420 A CA -0.249 51.749 52.037 -0.064 0.000 0.731 420 A CB 1.838 20.817 19.000 -0.035 0.000 1.299 420 A HN 1.085 nan 8.150 nan 0.000 0.413 421 A N 0.095 122.917 122.820 0.003 0.000 2.587 421 A HA 0.781 5.101 4.320 0.000 0.000 0.293 421 A C -1.771 175.876 177.584 0.106 0.000 1.087 421 A CA -0.406 51.649 52.037 0.031 0.000 0.692 421 A CB 1.219 20.220 19.000 0.002 0.000 1.291 421 A HN 1.938 nan 8.150 nan 0.000 0.407 422 Y N 0.311 120.599 120.300 -0.019 0.000 2.470 422 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 422 Y C 0.249 176.142 175.900 -0.012 0.000 1.021 422 Y CA 0.530 58.623 58.100 -0.012 0.000 1.025 422 Y CB 1.667 40.122 38.460 -0.009 0.000 1.266 422 Y HN 2.338 nan 8.280 nan 0.000 0.448 423 G N 4.342 112.630 108.800 -0.854 0.000 2.409 423 G HA2 -0.076 3.884 3.960 0.000 0.000 0.421 423 G HA3 -0.076 3.884 3.960 0.000 0.000 0.421 423 G C -3.195 171.523 174.900 -0.304 0.000 1.259 423 G CA -1.050 43.673 45.100 -0.627 0.000 1.011 423 G HN 0.554 nan 8.290 nan 0.000 0.497 424 P HA 0.329 nan 4.420 nan 0.000 0.267 424 P C 0.221 177.520 177.300 -0.001 0.000 1.205 424 P CA 0.749 63.773 63.100 -0.127 0.000 0.765 424 P CB 0.088 31.765 31.700 -0.038 0.000 0.828 425 H N 0.907 119.933 119.070 -0.073 0.000 3.211 425 H HA -0.215 4.341 4.556 0.000 0.000 0.240 425 H C 1.213 176.517 175.328 -0.040 0.000 1.148 425 H CA 0.833 56.854 56.048 -0.045 0.000 1.160 425 H CB -1.707 28.036 29.762 -0.032 0.000 1.232 425 H HN 0.566 nan 8.280 nan 0.000 0.321 426 A N 0.759 123.582 122.820 0.005 0.000 2.067 426 A HA 0.186 4.506 4.320 0.000 0.000 0.219 426 A C 2.519 180.108 177.584 0.009 0.000 1.158 426 A CA 1.522 53.557 52.037 -0.003 0.000 0.661 426 A CB -0.418 18.554 19.000 -0.047 0.000 0.801 426 A HN 0.553 nan 8.150 nan 0.000 0.452 427 A N 0.485 123.306 122.820 0.001 0.000 2.131 427 A HA -0.157 4.163 4.320 0.000 0.000 0.220 427 A C 1.530 179.134 177.584 0.034 0.000 1.158 427 A CA 1.362 53.405 52.037 0.010 0.000 0.665 427 A CB -0.535 18.462 19.000 -0.004 0.000 0.795 427 A HN 0.563 nan 8.150 nan 0.000 0.460 428 N N -0.352 118.381 118.700 0.056 0.000 2.515 428 N HA 0.017 4.757 4.740 0.000 0.000 0.191 428 N C 0.848 176.400 175.510 0.070 0.000 1.182 428 N CA 0.492 53.585 53.050 0.072 0.000 0.879 428 N CB 0.592 39.137 38.487 0.096 0.000 0.984 428 N HN 0.298 nan 8.380 nan 0.000 0.453 429 V N 0.264 120.207 119.914 0.048 0.000 3.643 429 V HA 0.101 4.221 4.120 0.000 0.000 0.280 429 V C 0.523 176.635 176.094 0.030 0.000 1.351 429 V CA 0.185 62.505 62.300 0.034 0.000 1.073 429 V CB 0.756 32.580 31.823 0.002 0.000 0.863 429 V HN -0.123 nan 8.190 nan 0.000 0.436 430 V N 1.034 120.970 119.914 0.035 0.000 2.649 430 V HA 0.750 4.870 4.120 0.000 0.000 0.292 430 V C 0.927 177.048 176.094 0.045 0.000 1.055 430 V CA 0.651 62.971 62.300 0.033 0.000 1.023 430 V CB 0.401 32.240 31.823 0.027 0.000 0.992 430 V HN 0.606 nan 8.190 nan 0.000 0.480 431 G N 3.284 112.110 108.800 0.044 0.000 2.632 431 G HA2 -0.106 3.854 3.960 0.000 0.000 0.224 431 G HA3 -0.106 3.854 3.960 0.000 0.000 0.224 431 G C -0.888 174.055 174.900 0.071 0.000 1.341 431 G CA -0.065 45.066 45.100 0.051 0.000 0.880 431 G HN 1.135 nan 8.290 nan 0.000 0.566 432 L N 1.524 122.793 121.223 0.078 0.000 2.305 432 L HA 0.767 5.107 4.340 0.000 0.000 0.281 432 L C 1.071 178.012 176.870 0.119 0.000 1.085 432 L CA 1.175 56.077 54.840 0.103 0.000 0.813 432 L CB 1.193 43.306 42.059 0.090 0.000 1.157 432 L HN 1.617 nan 8.230 nan 0.000 0.436 433 T N 0.304 114.958 114.554 0.167 0.000 2.696 433 T HA 0.577 4.927 4.350 0.000 0.000 0.291 433 T C -1.058 173.760 174.700 0.196 0.000 1.095 433 T CA -0.809 61.395 62.100 0.174 0.000 1.026 433 T CB 1.292 70.275 68.868 0.191 0.000 1.390 433 T HN 0.585 nan 8.240 nan 0.000 0.513 434 D N -1.163 119.329 120.400 0.154 0.000 2.350 434 D HA 0.334 4.974 4.640 0.000 0.000 0.238 434 D C 1.159 177.464 176.300 0.009 0.000 0.989 434 D CA -0.648 53.377 54.000 0.043 0.000 0.921 434 D CB 2.219 43.029 40.800 0.017 0.000 1.297 434 D HN 0.678 nan 8.370 nan 0.000 0.490 435 Q N 0.300 119.924 119.800 -0.292 0.000 2.181 435 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 435 Q C 1.476 177.537 176.000 0.103 0.000 0.980 435 Q CA 2.221 57.851 55.803 -0.288 0.000 0.862 435 Q CB -0.034 28.468 28.738 -0.393 0.000 0.905 435 Q HN 0.723 nan 8.270 nan 0.000 0.429 436 T N -2.267 112.327 114.554 0.066 0.000 2.995 436 T HA -0.106 4.245 4.350 0.000 0.000 0.269 436 T C 1.256 176.184 174.700 0.380 0.000 1.091 436 T CA 1.111 63.322 62.100 0.185 0.000 1.128 436 T CB -0.174 68.761 68.868 0.112 0.000 0.891 436 T HN 0.238 nan 8.240 nan 0.000 0.492 437 D N 0.900 121.478 120.400 0.296 0.000 2.218 437 D HA -0.026 4.614 4.640 0.000 0.000 0.204 437 D C 1.936 178.445 176.300 0.349 0.000 0.976 437 D CA 0.569 54.765 54.000 0.327 0.000 0.853 437 D CB -0.120 40.810 40.800 0.217 0.000 0.939 437 D HN 0.281 nan 8.370 nan 0.000 0.481 438 L N 0.539 121.965 121.223 0.339 0.000 2.017 438 L HA -0.143 4.197 4.340 0.000 0.000 0.208 438 L C 2.104 179.130 176.870 0.260 0.000 1.073 438 L CA 1.366 56.383 54.840 0.295 0.000 0.745 438 L CB -0.995 41.275 42.059 0.351 0.000 0.894 438 L HN -0.045 nan 8.230 nan 0.000 0.432 439 F N -0.662 119.378 119.950 0.150 0.000 2.065 439 F HA -0.340 4.187 4.527 0.000 0.000 0.298 439 F C 2.125 177.837 175.800 -0.146 0.000 1.112 439 F CA 1.999 59.978 58.000 -0.035 0.000 1.212 439 F CB -0.626 38.236 39.000 -0.230 0.000 0.975 439 F HN 0.174 nan 8.300 nan 0.000 0.476 440 Y N 0.241 120.650 120.300 0.181 0.000 2.242 440 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 440 Y C 2.693 178.549 175.900 -0.074 0.000 1.137 440 Y CA 1.746 59.867 58.100 0.034 0.000 1.181 440 Y CB -1.296 37.265 38.460 0.167 0.000 0.989 440 Y HN 0.031 nan 8.280 nan 0.000 0.527 441 T N 0.078 114.697 114.554 0.108 0.000 2.746 441 T HA -0.194 4.156 4.350 0.000 0.000 0.267 441 T C 1.907 176.560 174.700 -0.078 0.000 1.039 441 T CA 1.636 63.756 62.100 0.034 0.000 1.142 441 T CB -0.291 68.626 68.868 0.082 0.000 0.866 441 T HN 0.298 nan 8.240 nan 0.000 0.444 442 M N 0.610 120.149 119.600 -0.101 0.000 2.200 442 M HA -0.019 4.461 4.480 0.000 0.000 0.265 442 M C 2.428 178.582 176.300 -0.244 0.000 1.066 442 M CA 1.339 56.559 55.300 -0.133 0.000 1.127 442 M CB -0.364 32.195 32.600 -0.068 0.000 1.379 442 M HN 0.116 nan 8.290 nan 0.000 0.420 443 K N 1.048 121.208 120.400 -0.399 0.000 2.026 443 K HA -0.147 4.173 4.320 0.000 0.000 0.208 443 K C 1.957 178.409 176.600 -0.245 0.000 1.048 443 K CA 1.673 57.710 56.287 -0.416 0.000 0.929 443 K CB -0.108 32.023 32.500 -0.615 0.000 0.713 443 K HN 0.264 nan 8.250 nan 0.000 0.439 444 A N 0.732 123.428 122.820 -0.207 0.000 2.015 444 A HA -0.011 4.309 4.320 0.000 0.000 0.219 444 A C 2.224 179.582 177.584 -0.377 0.000 1.163 444 A CA 1.583 53.497 52.037 -0.205 0.000 0.646 444 A CB -0.542 18.376 19.000 -0.137 0.000 0.806 444 A HN 0.500 nan 8.150 nan 0.000 0.448 445 A N -0.445 122.101 122.820 -0.458 0.000 1.929 445 A HA 0.110 4.430 4.320 0.000 0.000 0.216 445 A C 1.916 179.371 177.584 -0.215 0.000 1.176 445 A CA 1.179 52.881 52.037 -0.559 0.000 0.628 445 A CB -0.396 18.427 19.000 -0.296 0.000 0.816 445 A HN 0.439 nan 8.150 nan 0.000 0.444 446 L N -0.838 120.291 121.223 -0.156 0.000 2.591 446 L HA 0.171 4.511 4.340 0.000 0.000 0.228 446 L C 1.565 178.389 176.870 -0.076 0.000 1.133 446 L CA 0.430 55.218 54.840 -0.087 0.000 0.880 446 L CB -0.230 41.784 42.059 -0.075 0.000 1.033 446 L HN 0.561 nan 8.230 nan 0.000 0.450 447 G N 0.904 109.644 108.800 -0.099 0.000 2.249 447 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 447 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 447 G C -0.009 174.859 174.900 -0.055 0.000 1.036 447 G CA -0.155 44.907 45.100 -0.063 0.000 0.824 447 G HN 0.119 nan 8.290 nan 0.000 0.504 448 L N 0.115 121.288 121.223 -0.083 0.000 2.416 448 L HA 0.608 4.948 4.340 0.000 0.000 0.272 448 L C 1.166 178.007 176.870 -0.049 0.000 1.161 448 L CA 0.941 55.736 54.840 -0.075 0.000 0.845 448 L CB 0.160 42.143 42.059 -0.126 0.000 1.119 448 L HN 0.558 nan 8.230 nan 0.000 0.464 449 K N 0.000 120.387 120.400 -0.022 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.289 56.287 0.003 0.000 0.838 449 K CB 0.000 32.505 32.500 0.009 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543