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 1kh9_1_B DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQDAT 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 0.000 176.122 176.094 0.047 0.000 1.182 6 V CA 0.000 62.327 62.300 0.045 0.000 1.235 6 V CB 0.000 31.854 31.823 0.052 0.000 1.184 7 L N 0.613 121.850 121.223 0.023 0.000 2.436 7 L HA 0.627 4.967 4.340 0.000 0.000 0.265 7 L C 1.546 178.429 176.870 0.023 0.000 1.168 7 L CA 1.364 56.207 54.840 0.005 0.000 0.815 7 L CB 1.118 43.154 42.059 -0.038 0.000 1.109 7 L HN 0.738 nan 8.230 nan 0.000 0.462 8 E N 2.452 122.665 120.200 0.021 0.000 2.216 8 E HA -0.083 4.267 4.350 0.000 0.000 0.192 8 E C 0.754 177.391 176.600 0.061 0.000 0.973 8 E CA 0.470 56.916 56.400 0.077 0.000 0.851 8 E CB -0.080 29.660 29.700 0.066 0.000 0.804 8 E HN 0.673 nan 8.360 nan 0.000 0.477 9 N N 0.407 119.026 118.700 -0.136 0.000 2.437 9 N HA 0.173 4.913 4.740 0.000 0.000 0.259 9 N C 0.065 175.158 175.510 -0.695 0.000 0.983 9 N CA -0.387 52.385 53.050 -0.464 0.000 0.937 9 N CB 0.859 39.198 38.487 -0.247 0.000 1.122 9 N HN 0.010 nan 8.380 nan 0.000 0.499 10 R N 2.072 121.695 120.500 -1.461 0.000 2.629 10 R HA 0.330 4.670 4.340 0.000 0.000 0.386 10 R C -0.402 175.539 176.300 -0.598 0.000 1.071 10 R CA -0.369 55.254 56.100 -0.796 0.000 1.104 10 R CB 0.367 30.425 30.300 -0.404 0.000 1.370 10 R HN 0.520 nan 8.270 nan 0.000 0.574 11 A N 0.924 123.370 122.820 -0.623 0.000 2.304 11 A HA 0.661 4.981 4.320 0.000 0.000 0.271 11 A C 0.252 177.753 177.584 -0.139 0.000 1.091 11 A CA -0.288 51.621 52.037 -0.212 0.000 0.812 11 A CB 0.450 19.400 19.000 -0.083 0.000 1.056 11 A HN 0.307 nan 8.150 nan 0.000 0.489 12 A N 0.553 123.332 122.820 -0.069 0.000 2.546 12 A HA 0.278 4.598 4.320 0.000 0.000 0.243 12 A C 0.994 178.544 177.584 -0.056 0.000 1.063 12 A CA -0.110 51.895 52.037 -0.054 0.000 0.757 12 A CB 0.085 19.066 19.000 -0.033 0.000 0.991 12 A HN 0.796 nan 8.150 nan 0.000 0.503 13 Q N 1.463 121.230 119.800 -0.055 0.000 2.224 13 Q HA 0.041 4.381 4.340 0.000 0.000 0.203 13 Q C 1.165 177.144 176.000 -0.035 0.000 0.970 13 Q CA 1.593 57.367 55.803 -0.050 0.000 0.865 13 Q CB -0.115 28.595 28.738 -0.047 0.000 0.922 13 Q HN 0.993 nan 8.270 nan 0.000 0.445 14 G N -0.092 108.691 108.800 -0.029 0.000 3.046 14 G HA2 0.047 4.007 3.960 0.000 0.000 0.137 14 G HA3 0.047 4.007 3.960 0.000 0.000 0.137 14 G C -1.149 173.739 174.900 -0.020 0.000 1.207 14 G CA -0.638 44.448 45.100 -0.023 0.000 1.218 14 G HN 0.199 nan 8.290 nan 0.000 0.625 15 N N 1.490 120.179 118.700 -0.018 0.000 2.405 15 N HA 0.160 4.900 4.740 0.000 0.000 0.260 15 N C 1.837 177.337 175.510 -0.016 0.000 1.152 15 N CA -0.135 52.906 53.050 -0.016 0.000 0.948 15 N CB 0.498 38.977 38.487 -0.014 0.000 1.111 15 N HN 0.473 nan 8.380 nan 0.000 0.485 16 I N 1.299 121.859 120.570 -0.016 0.000 2.916 16 I HA -0.110 4.060 4.170 0.000 0.000 0.267 16 I C 1.647 177.756 176.117 -0.013 0.000 1.263 16 I CA 0.911 62.202 61.300 -0.016 0.000 1.471 16 I CB -0.468 37.522 38.000 -0.016 0.000 1.089 16 I HN 0.453 nan 8.210 nan 0.000 0.468 17 T N -1.423 113.124 114.554 -0.013 0.000 3.081 17 T HA 0.504 4.854 4.350 0.000 0.000 0.250 17 T C 0.810 175.504 174.700 -0.010 0.000 1.100 17 T CA 0.162 62.255 62.100 -0.011 0.000 1.038 17 T CB -0.116 68.746 68.868 -0.010 0.000 0.962 17 T HN 0.412 nan 8.240 nan 0.000 0.516 18 A N 1.955 124.768 122.820 -0.011 0.000 2.294 18 A HA 0.728 5.048 4.320 0.000 0.000 0.330 18 A C -2.724 174.853 177.584 -0.011 0.000 1.133 18 A CA -2.228 49.803 52.037 -0.011 0.000 0.836 18 A CB 0.317 19.311 19.000 -0.011 0.000 1.190 18 A HN 0.174 nan 8.150 nan 0.000 0.492 19 P HA 0.241 nan 4.420 nan 0.000 0.258 19 P C 0.948 178.240 177.300 -0.012 0.000 1.187 19 P CA 2.118 65.212 63.100 -0.010 0.000 0.767 19 P CB 0.417 32.111 31.700 -0.009 0.000 0.770 20 G N 3.342 112.134 108.800 -0.013 0.000 2.184 20 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 20 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 20 G C 1.272 176.160 174.900 -0.019 0.000 0.975 20 G CA 0.277 45.367 45.100 -0.016 0.000 0.642 20 G HN 0.695 nan 8.290 nan 0.000 0.536 21 G N 0.213 109.002 108.800 -0.018 0.000 2.471 21 G HA2 0.307 4.267 3.960 0.000 0.000 0.219 21 G HA3 0.307 4.267 3.960 0.000 0.000 0.219 21 G C 1.607 176.493 174.900 -0.023 0.000 1.125 21 G CA 1.928 47.016 45.100 -0.020 0.000 0.775 21 G HN 1.581 nan 8.290 nan 0.000 0.548 22 A N -0.029 122.778 122.820 -0.022 0.000 2.275 22 A HA 0.390 4.710 4.320 0.000 0.000 0.212 22 A C 1.297 178.864 177.584 -0.028 0.000 1.201 22 A CA -0.435 51.588 52.037 -0.023 0.000 0.843 22 A CB 0.026 19.016 19.000 -0.017 0.000 0.873 22 A HN 0.307 nan 8.150 nan 0.000 0.492 23 R N 0.058 120.540 120.500 -0.030 0.000 2.585 23 R HA 0.181 4.521 4.340 0.000 0.000 0.275 23 R C 0.653 176.922 176.300 -0.053 0.000 1.018 23 R CA 0.167 56.246 56.100 -0.036 0.000 1.072 23 R CB 0.375 30.655 30.300 -0.033 0.000 0.953 23 R HN 0.359 nan 8.270 nan 0.000 0.419 24 R N 1.856 122.320 120.500 -0.059 0.000 2.282 24 R HA 0.182 4.522 4.340 0.000 0.000 0.195 24 R C 0.121 176.361 176.300 -0.100 0.000 0.909 24 R CA 0.197 56.241 56.100 -0.093 0.000 1.039 24 R CB 0.329 30.578 30.300 -0.086 0.000 1.015 24 R HN 0.382 nan 8.270 nan 0.000 0.513 25 L N 1.039 122.222 121.223 -0.067 0.000 2.307 25 L HA 0.232 4.572 4.340 0.000 0.000 0.282 25 L C 1.054 177.893 176.870 -0.052 0.000 1.051 25 L CA -0.265 54.541 54.840 -0.058 0.000 0.804 25 L CB 1.887 43.923 42.059 -0.038 0.000 1.197 25 L HN 0.093 nan 8.230 nan 0.000 0.431 26 T N -2.041 112.482 114.554 -0.051 0.000 3.054 26 T HA 0.464 4.814 4.350 0.000 0.000 0.255 26 T C 0.525 175.206 174.700 -0.031 0.000 1.035 26 T CA 0.129 62.204 62.100 -0.042 0.000 0.941 26 T CB 0.552 69.392 68.868 -0.047 0.000 1.026 26 T HN 0.793 nan 8.240 nan 0.000 0.533 27 G N 0.427 109.211 108.800 -0.027 0.000 2.341 27 G HA2 0.385 4.345 3.960 0.000 0.000 0.299 27 G HA3 0.385 4.345 3.960 0.000 0.000 0.299 27 G C -2.190 172.700 174.900 -0.017 0.000 1.274 27 G CA -0.888 44.200 45.100 -0.020 0.000 0.853 27 G HN 0.179 nan 8.290 nan 0.000 0.493 28 D N -0.264 120.129 120.400 -0.013 0.000 2.389 28 D HA 0.389 5.029 4.640 0.000 0.000 0.247 28 D C 1.352 177.647 176.300 -0.009 0.000 1.128 28 D CA 0.025 54.019 54.000 -0.010 0.000 0.884 28 D CB 0.931 41.726 40.800 -0.008 0.000 1.194 28 D HN 0.475 nan 8.370 nan 0.000 0.441 29 Q N 1.255 121.051 119.800 -0.007 0.000 2.198 29 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 29 Q C 0.889 176.888 176.000 -0.002 0.000 0.848 29 Q CA -0.293 55.508 55.803 -0.004 0.000 0.974 29 Q CB 0.420 29.157 28.738 -0.003 0.000 1.115 29 Q HN 0.327 nan 8.270 nan 0.000 0.494 30 T N 1.270 115.822 114.554 -0.003 0.000 2.652 30 T HA -0.212 4.138 4.350 0.000 0.000 0.267 30 T C 1.990 176.688 174.700 -0.004 0.000 1.039 30 T CA 1.826 63.924 62.100 -0.003 0.000 1.153 30 T CB -0.276 68.590 68.868 -0.004 0.000 0.863 30 T HN 0.550 nan 8.240 nan 0.000 0.428 31 A N 1.409 124.226 122.820 -0.004 0.000 1.902 31 A HA 0.172 4.492 4.320 0.000 0.000 0.217 31 A C 2.663 180.245 177.584 -0.003 0.000 1.181 31 A CA 1.877 53.911 52.037 -0.005 0.000 0.623 31 A CB -1.158 17.839 19.000 -0.005 0.000 0.818 31 A HN 0.514 nan 8.150 nan 0.000 0.443 32 A N -0.584 122.236 122.820 -0.000 0.000 1.902 32 A HA -0.044 4.277 4.320 0.000 0.000 0.217 32 A C 2.120 179.707 177.584 0.006 0.000 1.181 32 A CA 1.564 53.604 52.037 0.006 0.000 0.623 32 A CB -0.506 18.500 19.000 0.009 0.000 0.818 32 A HN 0.409 nan 8.150 nan 0.000 0.443 33 L N -0.476 120.749 121.223 0.003 0.000 2.056 33 L HA -0.117 4.223 4.340 0.000 0.000 0.207 33 L C 2.648 179.511 176.870 -0.011 0.000 1.078 33 L CA 1.642 56.482 54.840 0.000 0.000 0.749 33 L CB -1.028 41.032 42.059 0.001 0.000 0.901 33 L HN 0.450 nan 8.230 nan 0.000 0.433 34 R N -0.199 120.294 120.500 -0.012 0.000 2.096 34 R HA -0.192 4.148 4.340 0.000 0.000 0.240 34 R C 1.812 178.096 176.300 -0.026 0.000 1.139 34 R CA 1.579 57.668 56.100 -0.019 0.000 0.952 34 R CB -0.280 30.011 30.300 -0.015 0.000 0.854 34 R HN 0.483 nan 8.270 nan 0.000 0.436 35 N N 0.130 118.818 118.700 -0.020 0.000 2.309 35 N HA -0.071 4.669 4.740 0.000 0.000 0.182 35 N C 1.511 176.998 175.510 -0.039 0.000 1.018 35 N CA 0.977 54.013 53.050 -0.025 0.000 0.876 35 N CB -0.120 38.359 38.487 -0.012 0.000 0.972 35 N HN 0.054 nan 8.380 nan 0.000 0.434 36 S N 0.334 116.012 115.700 -0.036 0.000 2.481 36 S HA 0.122 4.592 4.470 0.000 0.000 0.231 36 S C 0.774 175.315 174.600 -0.097 0.000 0.996 36 S CA 0.128 58.291 58.200 -0.063 0.000 0.942 36 S CB 0.065 63.249 63.200 -0.026 0.000 0.768 36 S HN 0.239 nan 8.310 nan 0.000 0.520 37 L N 2.175 123.352 121.223 -0.076 0.000 2.312 37 L HA 0.377 4.717 4.340 0.000 0.000 0.287 37 L C 0.117 176.925 176.870 -0.103 0.000 1.091 37 L CA -0.289 54.499 54.840 -0.086 0.000 0.846 37 L CB 0.740 42.761 42.059 -0.063 0.000 1.219 37 L HN 0.011 nan 8.230 nan 0.000 0.439 38 S N 1.435 117.052 115.700 -0.137 0.000 2.538 38 S HA 0.393 4.864 4.470 0.000 0.000 0.288 38 S C -0.202 174.256 174.600 -0.237 0.000 1.108 38 S CA -0.795 57.316 58.200 -0.149 0.000 0.971 38 S CB 1.408 64.531 63.200 -0.129 0.000 1.041 38 S HN 0.681 nan 8.310 nan 0.000 0.483 39 D N 2.776 123.025 120.400 -0.252 0.000 2.501 39 D HA 0.134 4.774 4.640 0.000 0.000 0.226 39 D C 0.293 176.433 176.300 -0.266 0.000 1.198 39 D CA -0.404 53.324 54.000 -0.454 0.000 0.830 39 D CB -0.133 40.469 40.800 -0.329 0.000 1.014 39 D HN 0.646 nan 8.370 nan 0.000 0.496 40 K N 0.510 120.836 120.400 -0.124 0.000 2.168 40 K HA 0.360 4.680 4.320 0.000 0.000 0.258 40 K C -2.354 174.320 176.600 0.124 0.000 1.010 40 K CA -1.376 54.908 56.287 -0.004 0.000 0.929 40 K CB 0.193 32.683 32.500 -0.017 0.000 0.998 40 K HN -0.149 nan 8.250 nan 0.000 0.479 41 P HA 0.012 nan 4.420 nan 0.000 0.271 41 P C -1.012 176.329 177.300 0.068 0.000 1.218 41 P CA -0.253 62.923 63.100 0.125 0.000 0.780 41 P CB 1.034 32.764 31.700 0.049 0.000 0.901 42 A N 2.962 125.795 122.820 0.021 0.000 2.301 42 A HA 0.207 4.527 4.320 0.000 0.000 0.298 42 A C 1.373 178.929 177.584 -0.047 0.000 1.185 42 A CA -0.531 51.498 52.037 -0.013 0.000 0.830 42 A CB 0.232 19.210 19.000 -0.036 0.000 1.112 42 A HN 0.625 nan 8.150 nan 0.000 0.508 43 K N 1.579 121.949 120.400 -0.050 0.000 2.137 43 K HA -0.007 4.313 4.320 0.000 0.000 0.202 43 K C -0.099 176.419 176.600 -0.136 0.000 1.052 43 K CA 0.851 57.102 56.287 -0.060 0.000 0.961 43 K CB -0.003 32.478 32.500 -0.032 0.000 0.741 43 K HN 0.829 nan 8.250 nan 0.000 0.452 44 N N 0.056 118.626 118.700 -0.218 0.000 2.312 44 N HA 0.368 5.108 4.740 0.000 0.000 0.296 44 N C -1.064 174.269 175.510 -0.295 0.000 1.193 44 N CA -0.514 52.249 53.050 -0.478 0.000 0.773 44 N CB 2.149 40.022 38.487 -1.023 0.000 1.435 44 N HN -0.035 nan 8.380 nan 0.000 0.484 45 I N 1.460 121.857 120.570 -0.288 0.000 2.534 45 I HA 0.425 4.595 4.170 0.000 0.000 0.288 45 I C -0.817 175.200 176.117 -0.166 0.000 1.077 45 I CA -0.538 60.700 61.300 -0.104 0.000 1.051 45 I CB 2.114 40.172 38.000 0.097 0.000 1.234 45 I HN 0.280 nan 8.210 nan 0.000 0.425 46 I N 6.894 127.402 120.570 -0.104 0.000 2.411 46 I HA 0.296 4.466 4.170 0.000 0.000 0.284 46 I C -0.976 175.057 176.117 -0.139 0.000 1.012 46 I CA -0.692 60.535 61.300 -0.120 0.000 1.119 46 I CB 1.973 39.970 38.000 -0.006 0.000 1.261 46 I HN 0.280 nan 8.210 nan 0.000 0.448 47 L N 8.267 129.352 121.223 -0.230 0.000 2.280 47 L HA 0.508 4.848 4.340 0.000 0.000 0.287 47 L C -1.034 175.722 176.870 -0.190 0.000 1.023 47 L CA -0.215 54.515 54.840 -0.183 0.000 0.819 47 L CB 0.820 42.793 42.059 -0.143 0.000 1.212 47 L HN 0.375 nan 8.230 nan 0.000 0.420 48 L N 6.457 127.572 121.223 -0.179 0.000 2.296 48 L HA 0.494 4.834 4.340 0.000 0.000 0.286 48 L C -0.420 176.322 176.870 -0.212 0.000 1.023 48 L CA -0.468 54.271 54.840 -0.170 0.000 0.812 48 L CB 1.669 43.639 42.059 -0.147 0.000 1.223 48 L HN 0.487 nan 8.230 nan 0.000 0.421 49 I N 2.456 122.910 120.570 -0.193 0.000 2.406 49 I HA 0.375 4.545 4.170 0.000 0.000 0.290 49 I C 0.672 176.700 176.117 -0.149 0.000 0.999 49 I CA -0.347 60.824 61.300 -0.216 0.000 1.124 49 I CB 1.806 39.686 38.000 -0.199 0.000 1.289 49 I HN 0.585 nan 8.210 nan 0.000 0.441 50 G N 4.902 113.604 108.800 -0.163 0.000 2.428 50 G HA2 0.142 4.102 3.960 0.000 0.000 0.320 50 G HA3 0.142 4.102 3.960 0.000 0.000 0.320 50 G C -0.200 174.620 174.900 -0.134 0.000 1.098 50 G CA -0.339 44.674 45.100 -0.145 0.000 0.984 50 G HN 0.602 nan 8.290 nan 0.000 0.444 51 D N 2.236 122.583 120.400 -0.088 0.000 2.412 51 D HA 0.268 4.908 4.640 0.000 0.000 0.257 51 D C 1.463 177.684 176.300 -0.132 0.000 1.217 51 D CA 1.500 55.449 54.000 -0.085 0.000 0.897 51 D CB 0.735 41.551 40.800 0.028 0.000 1.132 51 D HN 0.794 nan 8.370 nan 0.000 0.493 52 G N 4.196 112.786 108.800 -0.349 0.000 2.143 52 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 52 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 52 G C 0.629 175.465 174.900 -0.106 0.000 0.991 52 G CA 0.402 45.361 45.100 -0.236 0.000 0.689 52 G HN 0.581 nan 8.290 nan 0.000 0.522 53 M N 2.007 121.519 119.600 -0.147 0.000 3.176 53 M HA 0.482 4.962 4.480 0.000 0.000 0.284 53 M C 1.059 177.318 176.300 -0.069 0.000 1.392 53 M CA 0.370 55.611 55.300 -0.098 0.000 1.520 53 M CB -0.552 31.975 32.600 -0.122 0.000 1.100 53 M HN 0.258 nan 8.290 nan 0.000 0.555 54 G N 1.480 110.267 108.800 -0.022 0.000 2.588 54 G HA2 0.088 4.048 3.960 0.000 0.000 0.278 54 G HA3 0.088 4.048 3.960 0.000 0.000 0.278 54 G C 0.295 175.209 174.900 0.024 0.000 1.307 54 G CA -0.404 44.707 45.100 0.018 0.000 1.016 54 G HN 0.676 nan 8.290 nan 0.000 0.503 55 D N -0.740 119.686 120.400 0.043 0.000 2.178 55 D HA -0.158 4.482 4.640 0.000 0.000 0.201 55 D C 2.469 178.797 176.300 0.046 0.000 0.980 55 D CA 1.573 55.600 54.000 0.045 0.000 0.842 55 D CB 0.113 40.944 40.800 0.052 0.000 0.948 55 D HN 0.296 nan 8.370 nan 0.000 0.472 56 S N 0.615 116.341 115.700 0.043 0.000 2.356 56 S HA -0.183 4.287 4.470 0.000 0.000 0.223 56 S C 1.803 176.421 174.600 0.029 0.000 1.032 56 S CA 1.242 59.462 58.200 0.032 0.000 1.005 56 S CB 0.071 63.286 63.200 0.024 0.000 0.867 56 S HN 0.045 nan 8.310 nan 0.000 0.449 57 E N 1.182 121.397 120.200 0.024 0.000 2.077 57 E HA -0.010 4.340 4.350 0.000 0.000 0.193 57 E C 1.934 178.563 176.600 0.048 0.000 0.989 57 E CA 1.242 57.651 56.400 0.016 0.000 0.800 57 E CB -0.346 29.346 29.700 -0.012 0.000 0.746 57 E HN 0.595 nan 8.360 nan 0.000 0.452 58 I N 0.503 121.108 120.570 0.058 0.000 2.226 58 I HA -0.278 3.892 4.170 0.000 0.000 0.245 58 I C 2.000 178.229 176.117 0.187 0.000 1.100 58 I CA 1.416 62.791 61.300 0.126 0.000 1.374 58 I CB -0.485 37.575 38.000 0.101 0.000 1.057 58 I HN 0.136 nan 8.210 nan 0.000 0.413 59 T N 0.849 115.470 114.554 0.111 0.000 2.708 59 T HA -0.137 4.213 4.350 0.000 0.000 0.266 59 T C 2.103 176.855 174.700 0.087 0.000 1.037 59 T CA 1.389 63.541 62.100 0.085 0.000 1.146 59 T CB -0.377 68.525 68.868 0.056 0.000 0.865 59 T HN 0.465 nan 8.240 nan 0.000 0.435 60 A N 1.675 124.547 122.820 0.087 0.000 1.883 60 A HA 0.091 4.411 4.320 0.000 0.000 0.217 60 A C 2.675 180.354 177.584 0.159 0.000 1.186 60 A CA 1.997 54.092 52.037 0.097 0.000 0.624 60 A CB -1.227 17.809 19.000 0.061 0.000 0.822 60 A HN 0.519 nan 8.150 nan 0.000 0.444 61 A N -0.615 122.319 122.820 0.190 0.000 1.902 61 A HA -0.154 4.166 4.320 0.000 0.000 0.217 61 A C 2.277 180.041 177.584 0.299 0.000 1.181 61 A CA 1.708 53.923 52.037 0.297 0.000 0.623 61 A CB -0.501 18.686 19.000 0.312 0.000 0.818 61 A HN 0.561 nan 8.150 nan 0.000 0.443 62 R N -0.299 120.266 120.500 0.108 0.000 2.073 62 R HA -0.163 4.177 4.340 0.000 0.000 0.234 62 R C 1.811 178.022 176.300 -0.149 0.000 1.134 62 R CA 1.717 57.584 56.100 -0.388 0.000 0.952 62 R CB -0.373 29.720 30.300 -0.344 0.000 0.850 62 R HN 0.496 nan 8.270 nan 0.000 0.433 63 N N 0.057 118.752 118.700 -0.007 0.000 2.061 63 N HA -0.233 4.507 4.740 0.000 0.000 0.193 63 N C 1.494 177.032 175.510 0.047 0.000 1.030 63 N CA 1.525 54.587 53.050 0.020 0.000 0.856 63 N CB -0.625 37.896 38.487 0.058 0.000 1.023 63 N HN 0.326 nan 8.380 nan 0.000 0.424 64 Y N 0.872 121.195 120.300 0.039 0.000 2.130 64 Y HA -0.007 4.543 4.550 0.000 0.000 0.287 64 Y C 2.269 178.225 175.900 0.094 0.000 1.124 64 Y CA 1.895 60.045 58.100 0.085 0.000 1.118 64 Y CB -0.465 38.091 38.460 0.159 0.000 0.994 64 Y HN 0.067 nan 8.280 nan 0.000 0.497 65 A N -0.408 122.576 122.820 0.274 0.000 1.930 65 A HA -0.037 4.283 4.320 0.000 0.000 0.215 65 A C 1.818 179.406 177.584 0.007 0.000 1.176 65 A CA 1.671 53.844 52.037 0.226 0.000 0.632 65 A CB -0.240 19.010 19.000 0.417 0.000 0.819 65 A HN 0.498 nan 8.150 nan 0.000 0.445 66 E N -1.286 118.843 120.200 -0.118 0.000 2.511 66 E HA 0.331 4.681 4.350 0.000 0.000 0.209 66 E C 0.697 177.231 176.600 -0.109 0.000 0.986 66 E CA 0.658 56.971 56.400 -0.146 0.000 0.974 66 E CB 0.499 30.028 29.700 -0.285 0.000 1.030 66 E HN 0.719 nan 8.360 nan 0.000 0.490 67 G N 1.064 109.802 108.800 -0.104 0.000 2.692 67 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 67 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 67 G C 0.819 175.681 174.900 -0.064 0.000 1.243 67 G CA -0.136 44.919 45.100 -0.075 0.000 0.782 67 G HN 0.190 nan 8.290 nan 0.000 0.625 68 A N 0.436 123.232 122.820 -0.040 0.000 1.927 68 A HA 0.164 4.484 4.320 0.000 0.000 0.220 68 A C 2.730 180.299 177.584 -0.024 0.000 1.185 68 A CA 2.830 54.851 52.037 -0.026 0.000 0.639 68 A CB -0.710 18.282 19.000 -0.015 0.000 0.820 68 A HN 2.441 nan 8.150 nan 0.000 0.451 69 G N -1.185 107.601 108.800 -0.023 0.000 2.985 69 G HA2 0.399 4.359 3.960 0.000 0.000 0.209 69 G HA3 0.399 4.359 3.960 0.000 0.000 0.209 69 G C 0.718 175.616 174.900 -0.004 0.000 1.165 69 G CA 0.694 45.784 45.100 -0.016 0.000 0.776 69 G HN 0.775 nan 8.290 nan 0.000 0.541 70 G N -0.278 108.516 108.800 -0.011 0.000 2.525 70 G HA2 0.573 4.533 3.960 0.000 0.000 0.287 70 G HA3 0.573 4.533 3.960 0.000 0.000 0.287 70 G C -0.845 174.117 174.900 0.104 0.000 1.350 70 G CA -0.825 44.292 45.100 0.029 0.000 1.039 70 G HN 0.608 nan 8.290 nan 0.000 0.513 71 F N -2.205 117.649 119.950 -0.160 0.000 2.650 71 F HA 0.609 5.136 4.527 0.000 0.000 0.310 71 F C -1.845 173.888 175.800 -0.111 0.000 1.112 71 F CA -1.655 56.258 58.000 -0.144 0.000 0.986 71 F CB 1.249 40.220 39.000 -0.048 0.000 1.285 71 F HN 0.300 nan 8.300 nan 0.000 0.440 72 F N 4.264 123.959 119.950 -0.426 0.000 2.506 72 F HA 0.343 4.870 4.527 0.000 0.000 0.371 72 F C 1.457 176.738 175.800 -0.864 0.000 1.078 72 F CA -0.266 57.445 58.000 -0.482 0.000 1.195 72 F CB 1.218 40.076 39.000 -0.236 0.000 1.099 72 F HN 0.608 nan 8.300 nan 0.000 0.548 73 K N 2.073 122.130 120.400 -0.571 0.000 2.360 73 K HA -0.095 4.225 4.320 0.000 0.000 0.201 73 K C 1.841 178.293 176.600 -0.246 0.000 1.046 73 K CA 1.073 57.038 56.287 -0.536 0.000 0.945 73 K CB -0.012 32.337 32.500 -0.252 0.000 0.750 73 K HN 0.890 nan 8.250 nan 0.000 0.464 74 G N 0.963 109.660 108.800 -0.171 0.000 2.760 74 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 74 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 74 G C 1.409 176.246 174.900 -0.105 0.000 1.212 74 G CA -0.249 44.774 45.100 -0.129 0.000 0.858 74 G HN 0.013 nan 8.290 nan 0.000 0.611 75 I N 1.613 122.104 120.570 -0.132 0.000 2.194 75 I HA -0.170 4.000 4.170 0.000 0.000 0.246 75 I C 1.527 177.654 176.117 0.017 0.000 1.093 75 I CA 1.391 62.631 61.300 -0.100 0.000 1.355 75 I CB -0.050 37.816 38.000 -0.223 0.000 1.046 75 I HN 0.091 nan 8.210 nan 0.000 0.413 76 D N 0.513 120.969 120.400 0.092 0.000 2.340 76 D HA 0.114 4.754 4.640 0.000 0.000 0.220 76 D C 1.680 178.118 176.300 0.230 0.000 1.039 76 D CA 0.518 54.628 54.000 0.184 0.000 0.866 76 D CB 0.380 41.365 40.800 0.308 0.000 0.913 76 D HN 0.310 nan 8.370 nan 0.000 0.523 77 A N 0.108 123.016 122.820 0.147 0.000 2.275 77 A HA 0.158 4.478 4.320 0.000 0.000 0.212 77 A C 0.784 178.428 177.584 0.099 0.000 1.201 77 A CA -0.156 51.988 52.037 0.179 0.000 0.843 77 A CB -0.098 18.979 19.000 0.129 0.000 0.873 77 A HN 0.080 nan 8.150 nan 0.000 0.492 78 L N 1.418 122.688 121.223 0.079 0.000 2.313 78 L HA 0.221 4.561 4.340 0.000 0.000 0.282 78 L C -0.829 176.106 176.870 0.107 0.000 1.092 78 L CA -1.232 53.665 54.840 0.096 0.000 0.831 78 L CB 0.852 42.951 42.059 0.067 0.000 1.159 78 L HN 0.152 nan 8.230 nan 0.000 0.442 79 P HA -0.116 nan 4.420 nan 0.000 0.216 79 P C 0.241 177.580 177.300 0.065 0.000 1.153 79 P CA 0.945 64.107 63.100 0.102 0.000 0.848 79 P CB 0.368 32.144 31.700 0.126 0.000 0.787 80 L N 1.587 122.844 121.223 0.057 0.000 2.281 80 L HA 0.272 4.613 4.340 0.000 0.000 0.285 80 L C 0.820 177.703 176.870 0.022 0.000 1.074 80 L CA 0.386 55.243 54.840 0.029 0.000 0.817 80 L CB 0.168 42.235 42.059 0.014 0.000 1.168 80 L HN 0.111 nan 8.230 nan 0.000 0.434 81 T N -0.041 114.524 114.554 0.018 0.000 2.916 81 T HA 0.951 5.301 4.350 0.000 0.000 0.292 81 T C -0.003 174.702 174.700 0.009 0.000 1.055 81 T CA -0.619 61.486 62.100 0.009 0.000 1.009 81 T CB 2.786 71.664 68.868 0.017 0.000 1.118 81 T HN 0.740 nan 8.240 nan 0.000 0.497 82 G N 0.206 109.005 108.800 -0.001 0.000 2.619 82 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 82 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 82 G C -2.217 172.695 174.900 0.020 0.000 1.330 82 G CA -0.938 44.173 45.100 0.019 0.000 0.789 82 G HN 0.737 nan 8.290 nan 0.000 0.487 83 Q N -0.560 119.279 119.800 0.065 0.000 2.356 83 Q HA 0.634 4.974 4.340 0.000 0.000 0.270 83 Q C -1.331 174.800 176.000 0.220 0.000 1.058 83 Q CA -0.804 55.066 55.803 0.111 0.000 0.802 83 Q CB 2.588 31.393 28.738 0.111 0.000 1.303 83 Q HN 0.733 nan 8.270 nan 0.000 0.444 84 Y N -1.456 118.904 120.300 0.100 0.000 2.545 84 Y HA 0.837 5.387 4.550 0.000 0.000 0.348 84 Y C -0.677 175.301 175.900 0.129 0.000 1.002 84 Y CA -1.874 56.294 58.100 0.112 0.000 1.039 84 Y CB 0.523 39.051 38.460 0.113 0.000 1.271 84 Y HN 0.585 nan 8.280 nan 0.000 0.467 85 T N -0.023 114.578 114.554 0.079 0.000 2.922 85 T HA 0.492 4.842 4.350 0.000 0.000 0.285 85 T C -0.563 173.952 174.700 -0.308 0.000 1.005 85 T CA -0.180 61.860 62.100 -0.101 0.000 1.061 85 T CB 0.819 69.738 68.868 0.085 0.000 1.007 85 T HN 0.973 nan 8.240 nan 0.000 0.502 86 H N -1.247 117.772 119.070 -0.086 0.000 2.904 86 H HA 0.289 4.845 4.556 0.000 0.000 0.242 86 H C -0.415 174.854 175.328 -0.098 0.000 1.193 86 H CA -1.200 54.734 56.048 -0.190 0.000 0.946 86 H CB -1.397 28.309 29.762 -0.094 0.000 2.135 86 H HN 0.721 nan 8.280 nan 0.000 0.652 87 Y N 0.652 120.910 120.300 -0.071 0.000 2.597 87 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 87 Y C 0.484 176.374 175.900 -0.016 0.000 1.216 87 Y CA -0.677 57.415 58.100 -0.013 0.000 1.463 87 Y CB 0.394 38.834 38.460 -0.033 0.000 1.303 87 Y HN 0.333 nan 8.280 nan 0.000 0.576 88 A N 4.443 127.324 122.820 0.102 0.000 2.717 88 A HA 0.837 5.158 4.320 0.000 0.000 0.262 88 A C -0.794 176.830 177.584 0.066 0.000 1.483 88 A CA -1.035 51.013 52.037 0.018 0.000 0.889 88 A CB 0.460 19.473 19.000 0.021 0.000 1.604 88 A HN 0.831 nan 8.150 nan 0.000 0.523 89 L N 0.064 121.307 121.223 0.034 0.000 2.388 89 L HA 0.371 4.711 4.340 0.000 0.000 0.264 89 L C -0.236 176.656 176.870 0.036 0.000 0.998 89 L CA -0.853 54.006 54.840 0.031 0.000 0.817 89 L CB 1.796 43.872 42.059 0.029 0.000 1.338 89 L HN 0.765 nan 8.230 nan 0.000 0.414 90 N N 1.996 120.694 118.700 -0.003 0.000 2.470 90 N HA 0.032 4.772 4.740 0.000 0.000 0.268 90 N C 0.543 176.046 175.510 -0.012 0.000 1.136 90 N CA 0.094 53.141 53.050 -0.007 0.000 0.961 90 N CB 1.564 40.031 38.487 -0.033 0.000 1.067 90 N HN 0.666 nan 8.380 nan 0.000 0.468 91 K N 3.746 124.124 120.400 -0.037 0.000 2.063 91 K HA -0.160 4.160 4.320 0.000 0.000 0.208 91 K C 1.303 177.829 176.600 -0.123 0.000 1.048 91 K CA 1.435 57.627 56.287 -0.158 0.000 0.928 91 K CB 0.242 32.476 32.500 -0.443 0.000 0.713 91 K HN 0.518 nan 8.250 nan 0.000 0.442 92 K N -0.531 119.816 120.400 -0.089 0.000 1.980 92 K HA -0.092 4.228 4.320 0.000 0.000 0.208 92 K C 2.221 178.803 176.600 -0.030 0.000 1.043 92 K CA 2.004 58.256 56.287 -0.058 0.000 0.938 92 K CB -0.266 32.205 32.500 -0.048 0.000 0.724 92 K HN 0.332 nan 8.250 nan 0.000 0.438 93 T N -2.648 111.891 114.554 -0.026 0.000 3.043 93 T HA 0.102 4.452 4.350 0.000 0.000 0.263 93 T C 1.514 176.209 174.700 -0.009 0.000 1.094 93 T CA 0.696 62.788 62.100 -0.014 0.000 1.127 93 T CB 0.076 68.935 68.868 -0.015 0.000 0.905 93 T HN 0.415 nan 8.240 nan 0.000 0.490 94 G N 1.503 110.294 108.800 -0.016 0.000 2.155 94 G HA2 -0.269 3.692 3.960 0.000 0.000 0.257 94 G HA3 -0.269 3.692 3.960 0.000 0.000 0.257 94 G C 0.006 174.899 174.900 -0.011 0.000 0.983 94 G CA 0.461 45.554 45.100 -0.011 0.000 0.676 94 G HN 0.685 nan 8.290 nan 0.000 0.528 95 K N 1.079 121.463 120.400 -0.027 0.000 2.098 95 K HA 0.473 4.793 4.320 0.000 0.000 0.257 95 K C -2.159 174.382 176.600 -0.099 0.000 0.999 95 K CA -1.774 54.481 56.287 -0.052 0.000 0.924 95 K CB 1.215 33.683 32.500 -0.052 0.000 1.028 95 K HN 0.052 nan 8.250 nan 0.000 0.466 96 P HA -0.024 nan 4.420 nan 0.000 0.271 96 P C -1.059 175.935 177.300 -0.510 0.000 1.218 96 P CA 0.083 63.014 63.100 -0.283 0.000 0.780 96 P CB 0.581 31.990 31.700 -0.485 0.000 0.901 97 D N 1.746 121.958 120.400 -0.313 0.000 2.414 97 D HA 0.136 4.776 4.640 0.000 0.000 0.232 97 D C 0.581 176.757 176.300 -0.207 0.000 1.070 97 D CA -0.646 53.200 54.000 -0.256 0.000 0.839 97 D CB 0.362 41.125 40.800 -0.063 0.000 1.079 97 D HN 0.174 nan 8.370 nan 0.000 0.521 98 Y N 1.637 121.983 120.300 0.077 0.000 2.315 98 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 98 Y C 1.056 177.031 175.900 0.126 0.000 1.154 98 Y CA 0.497 58.648 58.100 0.084 0.000 1.229 98 Y CB 0.020 38.498 38.460 0.031 0.000 0.980 98 Y HN 0.153 nan 8.280 nan 0.000 0.540 99 V N 0.395 120.436 119.914 0.213 0.000 2.350 99 V HA 0.223 4.344 4.120 0.000 0.000 0.285 99 V C 0.252 176.433 176.094 0.145 0.000 1.014 99 V CA -1.001 61.417 62.300 0.196 0.000 0.831 99 V CB 1.213 33.126 31.823 0.150 0.000 1.000 99 V HN 0.044 nan 8.190 nan 0.000 0.433 100 T N 3.379 118.046 114.554 0.188 0.000 2.849 100 T HA 0.315 4.665 4.350 0.000 0.000 0.284 100 T C -0.160 174.604 174.700 0.106 0.000 1.004 100 T CA -0.428 61.751 62.100 0.131 0.000 1.021 100 T CB 0.963 69.932 68.868 0.167 0.000 1.013 100 T HN 0.941 nan 8.240 nan 0.000 0.527 101 D N 0.624 121.068 120.400 0.074 0.000 2.549 101 D HA 0.312 4.952 4.640 0.000 0.000 0.270 101 D C 0.994 177.390 176.300 0.159 0.000 1.181 101 D CA -0.588 53.472 54.000 0.100 0.000 1.070 101 D CB 0.530 41.340 40.800 0.016 0.000 1.154 101 D HN 0.428 nan 8.370 nan 0.000 0.602 102 S N -0.719 115.121 115.700 0.233 0.000 2.453 102 S HA 0.041 4.511 4.470 0.000 0.000 0.231 102 S C 1.805 176.438 174.600 0.055 0.000 1.005 102 S CA 0.744 59.083 58.200 0.231 0.000 0.949 102 S CB -0.313 63.053 63.200 0.276 0.000 0.774 102 S HN 0.646 nan 8.310 nan 0.000 0.510 103 A N 1.792 124.610 122.820 -0.005 0.000 1.874 103 A HA 0.397 4.717 4.320 0.000 0.000 0.214 103 A C 2.366 179.836 177.584 -0.190 0.000 1.189 103 A CA 1.201 53.174 52.037 -0.107 0.000 0.615 103 A CB -1.080 17.859 19.000 -0.102 0.000 0.830 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 A N 0.477 123.203 122.820 -0.157 0.000 1.930 104 A HA -0.062 4.258 4.320 0.000 0.000 0.217 104 A C 2.483 179.950 177.584 -0.194 0.000 1.175 104 A CA 2.235 54.157 52.037 -0.191 0.000 0.627 104 A CB -0.887 18.034 19.000 -0.132 0.000 0.815 104 A HN 0.809 nan 8.150 nan 0.000 0.443 105 S N 0.476 116.102 115.700 -0.123 0.000 2.355 105 S HA 0.029 4.499 4.470 0.000 0.000 0.222 105 S C 2.171 176.501 174.600 -0.450 0.000 1.031 105 S CA 1.212 59.355 58.200 -0.094 0.000 0.993 105 S CB -0.845 62.435 63.200 0.135 0.000 0.859 105 S HN 0.867 nan 8.310 nan 0.000 0.453 106 A N 1.906 124.277 122.820 -0.748 0.000 1.908 106 A HA -0.067 4.253 4.320 0.000 0.000 0.218 106 A C 2.406 179.280 177.584 -1.183 0.000 1.181 106 A CA 2.139 53.223 52.037 -1.589 0.000 0.627 106 A CB -1.694 16.837 19.000 -0.781 0.000 0.818 106 A HN 0.547 nan 8.150 nan 0.000 0.445 107 T N 0.181 114.357 114.554 -0.631 0.000 2.788 107 T HA -0.010 4.340 4.350 0.000 0.000 0.268 107 T C 2.206 176.658 174.700 -0.413 0.000 1.044 107 T CA 1.500 63.330 62.100 -0.450 0.000 1.139 107 T CB -0.420 68.251 68.868 -0.328 0.000 0.867 107 T HN 0.612 nan 8.240 nan 0.000 0.454 108 A N 1.477 124.081 122.820 -0.361 0.000 1.877 108 A HA -0.106 4.214 4.320 0.000 0.000 0.216 108 A C 2.152 179.685 177.584 -0.085 0.000 1.186 108 A CA 1.863 53.768 52.037 -0.220 0.000 0.620 108 A CB -1.099 17.808 19.000 -0.156 0.000 0.822 108 A HN 0.857 nan 8.150 nan 0.000 0.443 109 W N 1.015 122.318 121.300 0.004 0.000 2.584 109 W HA 0.034 4.694 4.660 0.000 0.000 0.264 109 W C 1.862 178.480 176.519 0.164 0.000 1.264 109 W CA 1.286 58.698 57.345 0.111 0.000 1.306 109 W CB -0.917 28.637 29.460 0.156 0.000 1.110 109 W HN 0.348 nan 8.180 nan 0.000 0.606 110 S N -1.531 114.109 115.700 -0.101 0.000 2.486 110 S HA 0.082 4.552 4.470 0.000 0.000 0.220 110 S C 1.444 176.025 174.600 -0.032 0.000 1.011 110 S CA 1.074 59.309 58.200 0.058 0.000 0.921 110 S CB -0.414 62.694 63.200 -0.153 0.000 0.785 110 S HN 0.191 nan 8.310 nan 0.000 0.517 111 T N -0.005 114.310 114.554 -0.398 0.000 2.964 111 T HA 0.478 4.828 4.350 0.000 0.000 0.249 111 T C 1.253 175.052 174.700 -1.501 0.000 1.000 111 T CA 0.571 62.207 62.100 -0.774 0.000 0.992 111 T CB 0.261 68.888 68.868 -0.400 0.000 1.087 111 T HN 0.796 nan 8.240 nan 0.000 0.489 112 G N 1.324 109.515 108.800 -1.015 0.000 2.157 112 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 112 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 112 G C 0.062 174.801 174.900 -0.269 0.000 0.979 112 G CA 0.253 44.963 45.100 -0.651 0.000 0.650 112 G HN 0.659 nan 8.290 nan 0.000 0.529 113 V N 0.555 120.258 119.914 -0.351 0.000 2.656 113 V HA 0.697 4.817 4.120 0.000 0.000 0.307 113 V C -0.069 175.886 176.094 -0.232 0.000 1.051 113 V CA -1.271 60.860 62.300 -0.281 0.000 0.893 113 V CB 1.717 33.273 31.823 -0.445 0.000 0.999 113 V HN 0.182 nan 8.190 nan 0.000 0.426 114 K N 2.757 123.049 120.400 -0.179 0.000 2.258 114 K HA 0.494 4.814 4.320 0.000 0.000 0.264 114 K C -0.094 176.418 176.600 -0.147 0.000 1.007 114 K CA 0.035 56.219 56.287 -0.173 0.000 0.941 114 K CB 1.489 33.901 32.500 -0.147 0.000 0.966 114 K HN 0.875 nan 8.250 nan 0.000 0.480 115 T N 0.075 114.546 114.554 -0.138 0.000 2.671 115 T HA 0.440 4.790 4.350 0.000 0.000 0.300 115 T C -1.450 173.211 174.700 -0.065 0.000 1.238 115 T CA -0.748 61.285 62.100 -0.111 0.000 1.020 115 T CB 0.352 69.090 68.868 -0.218 0.000 1.503 115 T HN 0.409 nan 8.240 nan 0.000 0.497 116 Y N 0.877 121.132 120.300 -0.074 0.000 2.316 116 Y HA 0.676 5.226 4.550 0.000 0.000 0.324 116 Y C 0.394 176.266 175.900 -0.045 0.000 1.267 116 Y CA -1.370 56.697 58.100 -0.055 0.000 1.311 116 Y CB -0.039 38.391 38.460 -0.049 0.000 1.267 116 Y HN 0.363 nan 8.280 nan 0.000 0.516 117 N N 1.278 120.012 118.700 0.058 0.000 2.447 117 N HA 0.300 5.040 4.740 0.000 0.000 0.263 117 N C 0.990 176.491 175.510 -0.015 0.000 1.226 117 N CA 1.285 54.330 53.050 -0.010 0.000 0.906 117 N CB 0.813 39.318 38.487 0.029 0.000 1.060 117 N HN 1.091 nan 8.380 nan 0.000 0.468 118 G N 0.079 108.812 108.800 -0.111 0.000 2.238 118 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 118 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 118 G C 0.162 174.942 174.900 -0.201 0.000 0.996 118 G CA 0.046 45.097 45.100 -0.081 0.000 0.632 118 G HN 0.876 nan 8.290 nan 0.000 0.503 119 A N 0.412 122.923 122.820 -0.516 0.000 2.354 119 A HA 0.792 5.112 4.320 0.000 0.000 0.269 119 A C -0.026 177.360 177.584 -0.330 0.000 1.109 119 A CA 0.040 51.730 52.037 -0.577 0.000 0.800 119 A CB 0.563 18.861 19.000 -1.170 0.000 1.045 119 A HN 0.851 nan 8.150 nan 0.000 0.489 120 L N 2.044 123.135 121.223 -0.219 0.000 2.372 120 L HA 0.535 4.875 4.340 0.000 0.000 0.274 120 L C 1.135 177.904 176.870 -0.170 0.000 0.988 120 L CA 0.138 54.861 54.840 -0.196 0.000 0.833 120 L CB 1.679 43.643 42.059 -0.158 0.000 1.236 120 L HN 1.213 nan 8.230 nan 0.000 0.410 121 G N 2.803 111.491 108.800 -0.187 0.000 2.166 121 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 121 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 121 G C -0.014 174.988 174.900 0.171 0.000 0.986 121 G CA 0.484 45.544 45.100 -0.067 0.000 0.683 121 G HN 0.665 nan 8.290 nan 0.000 0.527 122 V N -2.185 117.759 119.914 0.049 0.000 2.914 122 V HA 0.847 4.967 4.120 0.000 0.000 0.314 122 V C 0.146 176.283 176.094 0.070 0.000 1.084 122 V CA -0.572 61.793 62.300 0.108 0.000 0.963 122 V CB 2.065 33.948 31.823 0.100 0.000 1.025 122 V HN 0.355 nan 8.190 nan 0.000 0.432 123 D N 2.702 123.198 120.400 0.161 0.000 2.478 123 D HA 0.231 4.871 4.640 0.000 0.000 0.274 123 D C 1.316 177.686 176.300 0.117 0.000 1.234 123 D CA -0.116 53.928 54.000 0.074 0.000 1.069 123 D CB 0.501 41.358 40.800 0.095 0.000 1.113 123 D HN 0.774 nan 8.370 nan 0.000 0.571 124 I N -3.156 117.409 120.570 -0.008 0.000 2.756 124 I HA -0.100 4.070 4.170 0.000 0.000 0.262 124 I C 0.960 177.041 176.117 -0.062 0.000 1.225 124 I CA 0.855 62.174 61.300 0.032 0.000 1.472 124 I CB -0.525 37.414 38.000 -0.102 0.000 1.094 124 I HN 0.206 nan 8.210 nan 0.000 0.454 125 H N 1.870 121.002 119.070 0.104 0.000 2.539 125 H HA 0.212 4.768 4.556 0.000 0.000 0.267 125 H C 0.302 175.669 175.328 0.064 0.000 0.982 125 H CA 0.344 56.425 56.048 0.054 0.000 1.146 125 H CB -0.176 29.615 29.762 0.048 0.000 1.382 125 H HN 0.548 nan 8.280 nan 0.000 0.577 126 E N -0.035 120.283 120.200 0.197 0.000 3.181 126 E HA -0.192 4.158 4.350 0.000 0.000 0.293 126 E C 0.337 177.004 176.600 0.112 0.000 0.936 126 E CA 0.395 56.898 56.400 0.171 0.000 0.975 126 E CB -1.015 28.762 29.700 0.129 0.000 1.496 126 E HN 0.375 nan 8.360 nan 0.000 0.429 127 K N 2.073 122.540 120.400 0.113 0.000 2.227 127 K HA 0.200 4.520 4.320 0.000 0.000 0.280 127 K C -0.339 176.220 176.600 -0.069 0.000 1.041 127 K CA -0.359 55.931 56.287 0.005 0.000 0.905 127 K CB 0.660 33.172 32.500 0.020 0.000 1.068 127 K HN 0.021 nan 8.250 nan 0.000 0.470 128 D N 2.217 122.526 120.400 -0.152 0.000 2.313 128 D HA 0.189 4.829 4.640 0.000 0.000 0.247 128 D C -0.360 175.696 176.300 -0.406 0.000 1.094 128 D CA -0.124 53.784 54.000 -0.153 0.000 0.925 128 D CB 0.795 41.483 40.800 -0.186 0.000 1.188 128 D HN 0.423 nan 8.370 nan 0.000 0.430 129 H N -0.599 118.436 119.070 -0.058 0.000 2.768 129 H HA 0.356 4.912 4.556 0.000 0.000 0.371 129 H C -2.336 172.976 175.328 -0.026 0.000 1.151 129 H CA -1.752 54.251 56.048 -0.076 0.000 1.165 129 H CB 2.002 31.707 29.762 -0.096 0.000 1.722 129 H HN 0.393 nan 8.280 nan 0.000 0.543 130 P HA -0.032 nan 4.420 nan 0.000 0.268 130 P C 0.216 177.594 177.300 0.130 0.000 1.205 130 P CA -0.090 63.072 63.100 0.103 0.000 0.771 130 P CB 0.809 32.547 31.700 0.063 0.000 0.858 131 T N -0.482 114.164 114.554 0.153 0.000 2.902 131 T HA 0.206 4.556 4.350 0.000 0.000 0.280 131 T C 1.245 176.000 174.700 0.092 0.000 0.992 131 T CA -0.680 61.473 62.100 0.087 0.000 1.015 131 T CB 0.584 69.466 68.868 0.022 0.000 1.044 131 T HN 0.197 nan 8.240 nan 0.000 0.520 132 I N 1.000 121.612 120.570 0.070 0.000 2.454 132 I HA 0.013 4.183 4.170 0.000 0.000 0.254 132 I C 2.014 177.914 176.117 -0.362 0.000 1.156 132 I CA 1.082 62.284 61.300 -0.164 0.000 1.433 132 I CB -0.507 37.286 38.000 -0.345 0.000 1.082 132 I HN 0.781 nan 8.210 nan 0.000 0.432 133 L N -0.042 121.017 121.223 -0.274 0.000 2.072 133 L HA -0.168 4.172 4.340 0.000 0.000 0.205 133 L C 2.326 179.184 176.870 -0.020 0.000 1.079 133 L CA 1.501 56.263 54.840 -0.130 0.000 0.752 133 L CB -0.413 41.687 42.059 0.068 0.000 0.906 133 L HN 0.225 nan 8.230 nan 0.000 0.436 134 E N -0.447 119.759 120.200 0.011 0.000 2.110 134 E HA -0.243 4.107 4.350 0.000 0.000 0.193 134 E C 2.156 178.768 176.600 0.021 0.000 0.988 134 E CA 1.634 58.058 56.400 0.041 0.000 0.804 134 E CB -0.139 29.607 29.700 0.077 0.000 0.745 134 E HN 0.563 nan 8.360 nan 0.000 0.458 135 M N 0.104 119.702 119.600 -0.004 0.000 2.254 135 M HA -0.042 4.438 4.480 0.000 0.000 0.265 135 M C 2.393 178.673 176.300 -0.032 0.000 1.066 135 M CA 1.056 56.347 55.300 -0.015 0.000 1.123 135 M CB 0.008 32.593 32.600 -0.025 0.000 1.388 135 M HN 0.117 nan 8.290 nan 0.000 0.425 136 A N 0.573 123.361 122.820 -0.054 0.000 1.898 136 A HA -0.126 4.194 4.320 0.000 0.000 0.216 136 A C 2.150 179.752 177.584 0.030 0.000 1.181 136 A CA 1.436 53.464 52.037 -0.016 0.000 0.620 136 A CB -0.407 18.595 19.000 0.003 0.000 0.819 136 A HN 0.354 nan 8.150 nan 0.000 0.442 137 K N -0.359 120.064 120.400 0.038 0.000 2.026 137 K HA -0.097 4.223 4.320 0.000 0.000 0.208 137 K C 2.299 178.919 176.600 0.033 0.000 1.048 137 K CA 1.170 57.485 56.287 0.047 0.000 0.929 137 K CB -0.337 32.193 32.500 0.050 0.000 0.713 137 K HN 0.426 nan 8.250 nan 0.000 0.439 138 A N 1.190 124.025 122.820 0.025 0.000 1.978 138 A HA -0.124 4.196 4.320 0.000 0.000 0.220 138 A C 2.164 179.758 177.584 0.017 0.000 1.170 138 A CA 1.887 53.936 52.037 0.020 0.000 0.636 138 A CB -0.468 18.543 19.000 0.017 0.000 0.810 138 A HN 0.367 nan 8.150 nan 0.000 0.448 139 A N -2.192 120.637 122.820 0.014 0.000 2.208 139 A HA 0.412 4.732 4.320 0.000 0.000 0.209 139 A C 1.797 179.393 177.584 0.021 0.000 1.161 139 A CA 1.231 53.275 52.037 0.012 0.000 0.782 139 A CB -0.729 18.272 19.000 0.001 0.000 0.816 139 A HN 1.855 nan 8.150 nan 0.000 0.477 140 G N -2.050 106.767 108.800 0.029 0.000 2.176 140 G HA2 -0.157 3.803 3.960 0.000 0.000 0.232 140 G HA3 -0.157 3.803 3.960 0.000 0.000 0.232 140 G C -0.086 174.844 174.900 0.050 0.000 0.986 140 G CA 0.146 45.267 45.100 0.035 0.000 0.643 140 G HN 0.313 nan 8.290 nan 0.000 0.522 141 L N 1.280 122.540 121.223 0.062 0.000 2.453 141 L HA 0.754 5.094 4.340 0.000 0.000 0.261 141 L C 1.168 178.109 176.870 0.119 0.000 1.179 141 L CA 0.370 55.267 54.840 0.096 0.000 0.813 141 L CB 0.832 42.954 42.059 0.104 0.000 1.110 141 L HN 0.506 nan 8.230 nan 0.000 0.466 142 A N 0.578 123.493 122.820 0.159 0.000 2.322 142 A HA 0.644 4.964 4.320 0.000 0.000 0.269 142 A C -0.052 177.651 177.584 0.197 0.000 1.094 142 A CA -0.092 52.031 52.037 0.143 0.000 0.807 142 A CB 0.073 19.146 19.000 0.123 0.000 1.047 142 A HN 0.756 nan 8.150 nan 0.000 0.487 143 T N -0.881 113.763 114.554 0.149 0.000 2.886 143 T HA 0.742 5.092 4.350 0.000 0.000 0.292 143 T C -0.222 174.549 174.700 0.119 0.000 1.012 143 T CA -0.042 62.177 62.100 0.200 0.000 0.982 143 T CB 1.787 70.780 68.868 0.208 0.000 1.018 143 T HN 1.456 nan 8.240 nan 0.000 0.451 144 G N 0.830 109.697 108.800 0.111 0.000 2.620 144 G HA2 0.613 4.573 3.960 0.000 0.000 0.301 144 G HA3 0.613 4.573 3.960 0.000 0.000 0.301 144 G C -1.627 173.297 174.900 0.040 0.000 1.347 144 G CA -0.967 44.147 45.100 0.023 0.000 0.971 144 G HN 0.967 nan 8.290 nan 0.000 0.488 145 N N 0.121 118.846 118.700 0.041 0.000 2.558 145 N HA 0.447 5.187 4.740 0.000 0.000 0.285 145 N C -1.349 174.181 175.510 0.033 0.000 1.112 145 N CA -0.526 52.559 53.050 0.059 0.000 0.857 145 N CB 2.274 40.819 38.487 0.096 0.000 1.376 145 N HN 0.507 nan 8.380 nan 0.000 0.526 146 V N 1.736 121.657 119.914 0.011 0.000 2.680 146 V HA 0.878 4.998 4.120 0.000 0.000 0.309 146 V C -0.963 175.140 176.094 0.015 0.000 1.052 146 V CA -0.137 62.170 62.300 0.011 0.000 0.908 146 V CB 1.668 33.481 31.823 -0.016 0.000 1.001 146 V HN 0.572 nan 8.190 nan 0.000 0.431 147 S N 2.614 118.332 115.700 0.030 0.000 2.565 147 S HA 0.526 4.996 4.470 0.000 0.000 0.269 147 S C 0.470 175.090 174.600 0.034 0.000 1.153 147 S CA 0.170 58.387 58.200 0.028 0.000 0.835 147 S CB 1.985 65.211 63.200 0.044 0.000 1.122 147 S HN 1.561 nan 8.310 nan 0.000 0.462 148 T N 0.415 114.980 114.554 0.019 0.000 3.107 148 T HA 0.572 4.922 4.350 0.000 0.000 0.249 148 T C 0.747 175.471 174.700 0.041 0.000 1.096 148 T CA 0.419 62.531 62.100 0.021 0.000 1.012 148 T CB -0.025 68.836 68.868 -0.012 0.000 0.977 148 T HN 0.839 nan 8.240 nan 0.000 0.527 149 A N 1.297 124.146 122.820 0.049 0.000 2.298 149 A HA 0.603 4.923 4.320 0.000 0.000 0.302 149 A C -0.049 177.570 177.584 0.058 0.000 1.177 149 A CA -0.939 51.134 52.037 0.061 0.000 0.912 149 A CB 0.509 19.552 19.000 0.070 0.000 1.331 149 A HN 0.514 nan 8.150 nan 0.000 0.504 150 E N -0.320 119.918 120.200 0.063 0.000 2.413 150 E HA 0.051 4.401 4.350 0.000 0.000 0.263 150 E C 0.095 176.689 176.600 -0.010 0.000 1.015 150 E CA -0.474 55.952 56.400 0.044 0.000 0.916 150 E CB 0.303 30.045 29.700 0.070 0.000 0.947 150 E HN 0.410 nan 8.360 nan 0.000 0.440 151 L N 2.718 123.935 121.223 -0.011 0.000 2.456 151 L HA -0.152 4.188 4.340 0.000 0.000 0.224 151 L C 1.718 178.510 176.870 -0.130 0.000 1.148 151 L CA 1.637 56.462 54.840 -0.026 0.000 0.825 151 L CB -0.700 41.380 42.059 0.035 0.000 0.937 151 L HN 0.520 nan 8.230 nan 0.000 0.450 152 Q N -1.377 118.243 119.800 -0.300 0.000 2.398 152 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 152 Q C 0.580 176.249 176.000 -0.553 0.000 0.932 152 Q CA -0.010 55.424 55.803 -0.615 0.000 0.916 152 Q CB -0.021 27.916 28.738 -1.334 0.000 1.024 152 Q HN 0.289 nan 8.270 nan 0.000 0.504 153 D N -0.410 119.830 120.400 -0.266 0.000 2.419 153 D HA 0.059 4.699 4.640 0.000 0.000 0.236 153 D C 0.954 177.243 176.300 -0.018 0.000 1.165 153 D CA 0.584 54.568 54.000 -0.026 0.000 0.882 153 D CB 0.832 41.671 40.800 0.065 0.000 1.201 153 D HN 0.145 nan 8.370 nan 0.000 0.443 154 A N 2.367 125.212 122.820 0.041 0.000 1.903 154 A HA -0.251 4.069 4.320 0.000 0.000 0.219 154 A C 2.107 179.684 177.584 -0.012 0.000 1.191 154 A CA 2.606 54.647 52.037 0.007 0.000 0.638 154 A CB -0.975 18.043 19.000 0.030 0.000 0.823 154 A HN 0.715 nan 8.150 nan 0.000 0.451 155 T N 0.244 114.830 114.554 0.053 0.000 2.701 155 T HA -0.072 4.278 4.350 0.000 0.000 0.263 155 T C -0.083 174.677 174.700 0.101 0.000 1.040 155 T CA 1.586 63.751 62.100 0.108 0.000 1.147 155 T CB -1.212 67.780 68.868 0.206 0.000 0.865 155 T HN 0.551 nan 8.240 nan 0.000 0.426 156 P HA 0.115 nan 4.420 nan 0.000 0.218 156 P C 1.489 178.798 177.300 0.014 0.000 1.152 156 P CA 1.134 64.273 63.100 0.065 0.000 0.826 156 P CB -0.164 31.563 31.700 0.044 0.000 0.790 157 A N 0.961 123.758 122.820 -0.039 0.000 1.972 157 A HA -0.058 4.262 4.320 0.000 0.000 0.219 157 A C 2.492 180.005 177.584 -0.118 0.000 1.169 157 A CA 1.958 53.942 52.037 -0.089 0.000 0.635 157 A CB -1.546 17.379 19.000 -0.126 0.000 0.810 157 A HN 0.223 nan 8.150 nan 0.000 0.446 158 A N -0.291 122.453 122.820 -0.127 0.000 2.024 158 A HA -0.066 4.254 4.320 0.000 0.000 0.220 158 A C 2.028 179.500 177.584 -0.187 0.000 1.164 158 A CA 1.479 53.394 52.037 -0.204 0.000 0.643 158 A CB -0.528 18.301 19.000 -0.285 0.000 0.806 158 A HN 0.506 nan 8.150 nan 0.000 0.451 159 L N -0.727 120.452 121.223 -0.073 0.000 2.313 159 L HA -0.050 4.290 4.340 0.000 0.000 0.214 159 L C 1.875 178.719 176.870 -0.043 0.000 1.119 159 L CA 1.152 55.987 54.840 -0.009 0.000 0.809 159 L CB 0.032 42.169 42.059 0.131 0.000 0.933 159 L HN 0.469 nan 8.230 nan 0.000 0.449 160 V N -5.475 114.385 119.914 -0.089 0.000 3.451 160 V HA 0.533 4.653 4.120 0.000 0.000 0.288 160 V C 0.517 176.527 176.094 -0.141 0.000 1.502 160 V CA -0.051 62.208 62.300 -0.067 0.000 1.026 160 V CB 0.172 31.993 31.823 -0.004 0.000 0.840 160 V HN 0.073 nan 8.190 nan 0.000 0.437 161 A N 0.138 122.795 122.820 -0.272 0.000 2.380 161 A HA 0.900 5.220 4.320 0.000 0.000 0.315 161 A C -1.205 176.061 177.584 -0.529 0.000 1.101 161 A CA -0.566 51.312 52.037 -0.265 0.000 0.771 161 A CB 0.973 19.884 19.000 -0.148 0.000 1.287 161 A HN 0.655 nan 8.150 nan 0.000 0.436 162 H N -0.338 118.712 119.070 -0.034 0.000 2.991 162 H HA 0.589 5.145 4.556 0.000 0.000 0.304 162 H C -1.057 174.257 175.328 -0.023 0.000 1.040 162 H CA -0.282 55.746 56.048 -0.034 0.000 1.410 162 H CB 1.579 31.324 29.762 -0.028 0.000 1.529 162 H HN 0.432 nan 8.280 nan 0.000 0.509 163 V N 1.969 121.904 119.914 0.036 0.000 2.971 163 V HA 0.139 4.259 4.120 0.000 0.000 0.309 163 V C 1.124 177.237 176.094 0.033 0.000 1.130 163 V CA -0.365 61.955 62.300 0.032 0.000 0.964 163 V CB 2.506 34.333 31.823 0.006 0.000 1.029 163 V HN 0.974 nan 8.190 nan 0.000 0.427 164 T N -0.023 114.573 114.554 0.070 0.000 2.995 164 T HA 0.062 4.412 4.350 0.000 0.000 0.269 164 T C 0.699 175.482 174.700 0.137 0.000 1.091 164 T CA 1.036 63.218 62.100 0.136 0.000 1.128 164 T CB 0.067 69.023 68.868 0.147 0.000 0.891 164 T HN 0.626 nan 8.240 nan 0.000 0.492 165 S N 0.685 116.428 115.700 0.072 0.000 2.614 165 S HA 0.399 4.869 4.470 0.000 0.000 0.288 165 S C 0.913 175.535 174.600 0.036 0.000 1.137 165 S CA -1.069 57.167 58.200 0.059 0.000 0.992 165 S CB 1.451 64.689 63.200 0.062 0.000 1.026 165 S HN 0.506 nan 8.310 nan 0.000 0.486 166 R N 3.428 123.941 120.500 0.023 0.000 2.293 166 R HA 0.037 4.377 4.340 0.000 0.000 0.219 166 R C 0.885 177.270 176.300 0.141 0.000 1.091 166 R CA 1.092 57.224 56.100 0.054 0.000 1.004 166 R CB -0.364 29.959 30.300 0.038 0.000 0.865 166 R HN 0.486 nan 8.270 nan 0.000 0.469 167 K N 0.372 120.818 120.400 0.075 0.000 2.525 167 K HA 0.073 4.393 4.320 0.000 0.000 0.192 167 K C 0.076 176.720 176.600 0.074 0.000 1.029 167 K CA 0.214 56.513 56.287 0.020 0.000 1.029 167 K CB 0.275 32.746 32.500 -0.048 0.000 0.814 167 K HN 0.153 nan 8.250 nan 0.000 0.503 168 c N 2.403 121.079 118.600 0.126 0.000 3.247 168 c HA 0.139 4.709 4.570 0.000 0.000 0.573 168 c C 1.329 175.523 174.090 0.173 0.000 1.106 168 c CA -0.859 55.536 56.329 0.109 0.000 1.209 168 c CB -2.216 40.328 42.510 0.056 0.000 1.460 168 c HN 0.370 nan 8.230 nan 0.000 0.634 169 Y N 1.762 122.030 120.300 -0.053 0.000 2.089 169 Y HA 0.082 4.632 4.550 0.000 0.000 0.282 169 Y C 1.905 177.739 175.900 -0.110 0.000 1.139 169 Y CA 1.765 59.821 58.100 -0.075 0.000 1.123 169 Y CB -0.737 37.685 38.460 -0.064 0.000 0.980 169 Y HN 0.521 nan 8.280 nan 0.000 0.493 170 G N -2.904 105.947 108.800 0.085 0.000 3.042 170 G HA2 0.383 4.343 3.960 0.000 0.000 0.278 170 G HA3 0.383 4.343 3.960 0.000 0.000 0.278 170 G C -2.134 172.758 174.900 -0.015 0.000 1.371 170 G CA -1.142 43.942 45.100 -0.026 0.000 1.009 170 G HN -0.176 nan 8.290 nan 0.000 0.523 171 P HA -0.201 nan 4.420 nan 0.000 0.215 171 P C 2.390 179.687 177.300 -0.005 0.000 1.163 171 P CA 2.870 65.962 63.100 -0.014 0.000 0.894 171 P CB 0.083 31.775 31.700 -0.014 0.000 0.791 172 S N -0.551 115.145 115.700 -0.006 0.000 2.359 172 S HA -0.177 4.293 4.470 0.000 0.000 0.224 172 S C 2.143 176.739 174.600 -0.007 0.000 1.035 172 S CA 1.441 59.638 58.200 -0.006 0.000 1.018 172 S CB -1.605 61.590 63.200 -0.009 0.000 0.876 172 S HN 0.151 nan 8.310 nan 0.000 0.448 173 A N 1.624 124.441 122.820 -0.005 0.000 1.929 173 A HA 0.042 4.362 4.320 0.000 0.000 0.216 173 A C 2.391 179.976 177.584 0.002 0.000 1.176 173 A CA 1.773 53.804 52.037 -0.010 0.000 0.628 173 A CB -1.451 17.539 19.000 -0.016 0.000 0.816 173 A HN 0.572 nan 8.150 nan 0.000 0.444 174 T N 0.001 114.562 114.554 0.011 0.000 2.821 174 T HA -0.094 4.256 4.350 0.000 0.000 0.267 174 T C 2.198 176.903 174.700 0.009 0.000 1.046 174 T CA 1.566 63.674 62.100 0.014 0.000 1.139 174 T CB -0.275 68.601 68.868 0.013 0.000 0.871 174 T HN 0.444 nan 8.240 nan 0.000 0.454 175 S N 1.747 117.450 115.700 0.005 0.000 2.383 175 S HA -0.184 4.286 4.470 0.000 0.000 0.229 175 S C 2.273 176.874 174.600 0.001 0.000 1.030 175 S CA 1.527 59.729 58.200 0.003 0.000 1.002 175 S CB -0.284 62.917 63.200 0.001 0.000 0.829 175 S HN 0.806 nan 8.310 nan 0.000 0.467 176 Q N 0.068 119.867 119.800 -0.001 0.000 2.373 176 Q HA 0.201 4.541 4.340 0.000 0.000 0.210 176 Q C 1.446 177.445 176.000 -0.002 0.000 0.913 176 Q CA 0.520 56.321 55.803 -0.004 0.000 0.911 176 Q CB -0.063 28.670 28.738 -0.009 0.000 1.040 176 Q HN 0.293 nan 8.270 nan 0.000 0.521 177 K N -0.430 119.971 120.400 0.001 0.000 2.348 177 K HA 0.244 4.564 4.320 0.000 0.000 0.194 177 K C -0.099 176.512 176.600 0.018 0.000 1.052 177 K CA 0.187 56.478 56.287 0.007 0.000 1.004 177 K CB 1.159 33.661 32.500 0.003 0.000 0.873 177 K HN 0.075 nan 8.250 nan 0.000 0.523 178 c N 1.687 120.298 118.600 0.019 0.000 3.495 178 c HA 0.274 4.844 4.570 0.000 0.000 0.201 178 c C -2.087 172.015 174.090 0.020 0.000 1.408 178 c CA -1.213 55.131 56.329 0.026 0.000 1.367 178 c CB 0.476 43.005 42.510 0.032 0.000 1.845 178 c HN 0.173 nan 8.230 nan 0.000 0.500 179 P HA -0.066 nan 4.420 nan 0.000 0.217 179 P C 1.728 179.035 177.300 0.012 0.000 1.150 179 P CA 1.581 64.687 63.100 0.011 0.000 0.832 179 P CB 0.186 31.890 31.700 0.007 0.000 0.787 180 G N -1.020 107.789 108.800 0.015 0.000 2.509 180 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 180 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 180 G C 1.187 176.098 174.900 0.018 0.000 1.124 180 G CA 0.588 45.697 45.100 0.015 0.000 0.776 180 G HN 0.338 nan 8.290 nan 0.000 0.547 181 N N -0.027 118.686 118.700 0.023 0.000 2.282 181 N HA 0.313 5.053 4.740 0.000 0.000 0.185 181 N C 0.983 176.505 175.510 0.021 0.000 1.099 181 N CA 0.015 53.080 53.050 0.025 0.000 0.878 181 N CB 0.460 38.967 38.487 0.032 0.000 0.993 181 N HN 0.257 nan 8.380 nan 0.000 0.481 182 A N 0.938 123.769 122.820 0.017 0.000 2.546 182 A HA 0.010 4.330 4.320 0.000 0.000 0.243 182 A C 1.269 178.863 177.584 0.016 0.000 1.063 182 A CA -0.184 51.861 52.037 0.015 0.000 0.757 182 A CB 0.116 19.123 19.000 0.011 0.000 0.991 182 A HN 0.267 nan 8.150 nan 0.000 0.503 183 L N 2.318 123.552 121.223 0.019 0.000 2.013 183 L HA -0.180 4.160 4.340 0.000 0.000 0.212 183 L C 2.104 178.986 176.870 0.020 0.000 1.073 183 L CA 2.713 57.568 54.840 0.025 0.000 0.753 183 L CB -0.614 41.467 42.059 0.036 0.000 0.890 183 L HN 0.834 nan 8.230 nan 0.000 0.432 184 E N -0.484 119.725 120.200 0.016 0.000 2.515 184 E HA -0.130 4.220 4.350 0.000 0.000 0.201 184 E C 1.040 177.644 176.600 0.007 0.000 1.071 184 E CA 0.858 57.264 56.400 0.010 0.000 0.880 184 E CB -0.317 29.387 29.700 0.008 0.000 0.828 184 E HN 0.493 nan 8.360 nan 0.000 0.540 185 K N -0.438 119.967 120.400 0.008 0.000 2.506 185 K HA 0.320 4.640 4.320 0.000 0.000 0.204 185 K C 0.638 177.241 176.600 0.006 0.000 1.045 185 K CA 0.253 56.544 56.287 0.006 0.000 1.074 185 K CB 1.108 33.611 32.500 0.006 0.000 0.842 185 K HN 0.187 nan 8.250 nan 0.000 0.514 186 G N 1.170 109.975 108.800 0.008 0.000 2.179 186 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 186 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 186 G C 0.450 175.356 174.900 0.010 0.000 0.977 186 G CA -0.124 44.980 45.100 0.008 0.000 0.641 186 G HN 0.495 nan 8.290 nan 0.000 0.533 187 G N -0.661 108.147 108.800 0.014 0.000 2.599 187 G HA2 0.506 4.466 3.960 0.000 0.000 0.264 187 G HA3 0.506 4.466 3.960 0.000 0.000 0.264 187 G C 0.849 175.764 174.900 0.024 0.000 1.200 187 G CA 0.141 45.251 45.100 0.017 0.000 0.896 187 G HN 0.330 nan 8.290 nan 0.000 0.536 188 K N -0.046 120.371 120.400 0.027 0.000 2.442 188 K HA 0.205 4.525 4.320 0.000 0.000 0.198 188 K C 1.263 177.886 176.600 0.039 0.000 1.042 188 K CA 0.781 57.090 56.287 0.037 0.000 0.958 188 K CB -0.132 32.395 32.500 0.045 0.000 0.766 188 K HN 0.955 nan 8.250 nan 0.000 0.474 189 G N 0.754 109.572 108.800 0.030 0.000 2.525 189 G HA2 -0.194 3.766 3.960 0.000 0.000 0.685 189 G HA3 -0.194 3.766 3.960 0.000 0.000 0.685 189 G C -0.310 174.594 174.900 0.007 0.000 1.290 189 G CA -0.497 44.615 45.100 0.019 0.000 0.915 189 G HN 0.197 nan 8.290 nan 0.000 0.548 190 S N -0.939 114.755 115.700 -0.011 0.000 2.606 190 S HA 0.488 4.958 4.470 0.000 0.000 0.257 190 S C 1.844 176.415 174.600 -0.049 0.000 1.327 190 S CA 0.238 58.424 58.200 -0.022 0.000 0.984 190 S CB 0.718 63.897 63.200 -0.036 0.000 0.941 190 S HN 0.957 nan 8.310 nan 0.000 0.576 191 I N 0.899 121.430 120.570 -0.064 0.000 2.163 191 I HA -0.208 3.962 4.170 0.000 0.000 0.243 191 I C 2.736 178.761 176.117 -0.153 0.000 1.085 191 I CA 1.781 63.016 61.300 -0.109 0.000 1.347 191 I CB -0.943 36.968 38.000 -0.149 0.000 1.044 191 I HN 0.750 nan 8.210 nan 0.000 0.408 192 T N -0.155 114.266 114.554 -0.221 0.000 2.746 192 T HA -0.178 4.172 4.350 0.000 0.000 0.267 192 T C 1.736 176.287 174.700 -0.249 0.000 1.039 192 T CA 1.371 63.272 62.100 -0.333 0.000 1.142 192 T CB -0.270 68.255 68.868 -0.571 0.000 0.866 192 T HN 0.413 nan 8.240 nan 0.000 0.444 193 E N 1.032 121.128 120.200 -0.172 0.000 2.106 193 E HA -0.113 4.237 4.350 0.000 0.000 0.192 193 E C 2.496 179.063 176.600 -0.056 0.000 0.984 193 E CA 0.836 57.173 56.400 -0.106 0.000 0.806 193 E CB -0.092 29.578 29.700 -0.049 0.000 0.750 193 E HN 0.551 nan 8.360 nan 0.000 0.458 194 Q N 0.364 120.139 119.800 -0.042 0.000 2.230 194 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 194 Q C 2.338 178.336 176.000 -0.003 0.000 0.963 194 Q CA 0.615 56.416 55.803 -0.002 0.000 0.866 194 Q CB -0.009 28.735 28.738 0.009 0.000 0.931 194 Q HN 0.322 nan 8.270 nan 0.000 0.452 195 L N 0.205 121.404 121.223 -0.040 0.000 2.056 195 L HA -0.175 4.165 4.340 0.000 0.000 0.207 195 L C 1.875 178.753 176.870 0.013 0.000 1.078 195 L CA 0.745 55.576 54.840 -0.016 0.000 0.749 195 L CB -0.039 41.998 42.059 -0.037 0.000 0.901 195 L HN 0.195 nan 8.230 nan 0.000 0.433 196 L N 0.424 121.622 121.223 -0.041 0.000 2.093 196 L HA -0.173 4.167 4.340 0.000 0.000 0.208 196 L C 2.317 179.237 176.870 0.083 0.000 1.085 196 L CA 1.453 56.261 54.840 -0.053 0.000 0.755 196 L CB -1.412 40.549 42.059 -0.162 0.000 0.904 196 L HN 0.369 nan 8.230 nan 0.000 0.435 197 N N -0.448 118.283 118.700 0.051 0.000 2.216 197 N HA -0.057 4.683 4.740 0.000 0.000 0.183 197 N C 1.860 177.428 175.510 0.096 0.000 1.017 197 N CA 1.265 54.362 53.050 0.079 0.000 0.861 197 N CB -0.151 38.379 38.487 0.071 0.000 0.986 197 N HN 0.308 nan 8.380 nan 0.000 0.428 198 A N 0.870 123.746 122.820 0.093 0.000 1.940 198 A HA -0.117 4.203 4.320 0.000 0.000 0.219 198 A C 1.072 178.721 177.584 0.107 0.000 1.176 198 A CA 0.990 53.084 52.037 0.094 0.000 0.631 198 A CB -0.481 18.568 19.000 0.082 0.000 0.814 198 A HN 0.417 nan 8.150 nan 0.000 0.446 199 R N -1.665 118.933 120.500 0.163 0.000 3.205 199 R HA -0.166 4.174 4.340 0.000 0.000 0.249 199 R C 0.118 176.471 176.300 0.088 0.000 0.937 199 R CA 0.110 56.301 56.100 0.151 0.000 0.641 199 R CB -1.949 28.372 30.300 0.035 0.000 1.114 199 R HN 0.886 nan 8.270 nan 0.000 0.451 200 A N 0.869 123.766 122.820 0.127 0.000 2.406 200 A HA 0.104 4.424 4.320 0.000 0.000 0.243 200 A C 1.095 178.720 177.584 0.068 0.000 1.082 200 A CA 0.122 52.219 52.037 0.101 0.000 0.786 200 A CB 0.290 19.361 19.000 0.118 0.000 1.029 200 A HN 0.575 nan 8.150 nan 0.000 0.495 201 D N -0.329 120.096 120.400 0.042 0.000 2.117 201 D HA -0.040 4.600 4.640 0.000 0.000 0.197 201 D C 0.018 176.321 176.300 0.005 0.000 0.987 201 D CA 1.601 55.602 54.000 0.002 0.000 0.829 201 D CB 0.038 40.835 40.800 -0.004 0.000 0.961 201 D HN 0.214 nan 8.370 nan 0.000 0.460 202 V N 0.833 120.757 119.914 0.018 0.000 2.525 202 V HA 0.271 4.391 4.120 0.000 0.000 0.299 202 V C -0.439 175.677 176.094 0.036 0.000 1.034 202 V CA -0.486 61.821 62.300 0.011 0.000 0.863 202 V CB 2.164 33.962 31.823 -0.041 0.000 0.999 202 V HN -0.117 nan 8.190 nan 0.000 0.423 203 T N 6.716 121.298 114.554 0.047 0.000 2.906 203 T HA 0.682 5.032 4.350 0.000 0.000 0.302 203 T C -0.714 173.998 174.700 0.019 0.000 1.002 203 T CA -0.298 61.826 62.100 0.041 0.000 0.988 203 T CB 0.762 69.661 68.868 0.051 0.000 0.972 203 T HN 0.380 nan 8.240 nan 0.000 0.447 204 L N 2.582 123.836 121.223 0.052 0.000 2.385 204 L HA 0.936 5.276 4.340 0.000 0.000 0.273 204 L C 0.549 177.504 176.870 0.143 0.000 0.990 204 L CA -0.644 54.277 54.840 0.134 0.000 0.821 204 L CB 2.098 44.300 42.059 0.238 0.000 1.279 204 L HN 0.873 nan 8.230 nan 0.000 0.412 205 G N 1.098 109.997 108.800 0.166 0.000 2.356 205 G HA2 0.491 4.452 3.960 0.000 0.000 0.281 205 G HA3 0.491 4.452 3.960 0.000 0.000 0.281 205 G C -0.995 173.973 174.900 0.114 0.000 1.246 205 G CA 0.018 45.211 45.100 0.155 0.000 0.889 205 G HN 0.791 nan 8.290 nan 0.000 0.486 206 G N -2.111 106.738 108.800 0.081 0.000 2.736 206 G HA2 0.632 4.592 3.960 0.000 0.000 0.229 206 G HA3 0.632 4.592 3.960 0.000 0.000 0.229 206 G C 0.996 175.918 174.900 0.036 0.000 1.380 206 G CA 0.438 45.572 45.100 0.057 0.000 1.040 206 G HN 2.352 nan 8.290 nan 0.000 0.568 207 G N -2.060 106.777 108.800 0.061 0.000 2.203 207 G HA2 0.169 4.129 3.960 0.000 0.000 0.231 207 G HA3 0.169 4.129 3.960 0.000 0.000 0.231 207 G C 0.982 175.988 174.900 0.175 0.000 1.058 207 G CA 0.900 46.063 45.100 0.105 0.000 0.781 207 G HN 1.569 nan 8.290 nan 0.000 0.496 208 A N -0.369 122.506 122.820 0.091 0.000 2.014 208 A HA 0.193 4.513 4.320 0.000 0.000 0.218 208 A C 2.200 179.895 177.584 0.185 0.000 1.163 208 A CA 2.059 54.153 52.037 0.094 0.000 0.652 208 A CB -0.285 18.690 19.000 -0.042 0.000 0.808 208 A HN 0.538 nan 8.150 nan 0.000 0.449 209 K N -0.627 119.852 120.400 0.131 0.000 2.059 209 K HA -0.179 4.141 4.320 0.000 0.000 0.212 209 K C 1.889 178.550 176.600 0.101 0.000 1.050 209 K CA 2.117 58.466 56.287 0.103 0.000 0.927 209 K CB -0.378 32.178 32.500 0.093 0.000 0.714 209 K HN 0.503 nan 8.250 nan 0.000 0.447 210 T N 0.308 114.923 114.554 0.102 0.000 2.995 210 T HA -0.056 4.294 4.350 0.000 0.000 0.269 210 T C 1.278 175.900 174.700 -0.129 0.000 1.091 210 T CA 0.816 62.906 62.100 -0.018 0.000 1.128 210 T CB -0.175 68.650 68.868 -0.072 0.000 0.891 210 T HN 0.103 nan 8.240 nan 0.000 0.492 211 F N 1.407 121.327 119.950 -0.050 0.000 2.699 211 F HA 0.234 4.761 4.527 0.000 0.000 0.298 211 F C 2.295 178.063 175.800 -0.052 0.000 1.154 211 F CA 0.010 57.966 58.000 -0.074 0.000 1.457 211 F CB -0.364 38.571 39.000 -0.108 0.000 1.106 211 F HN 0.142 nan 8.300 nan 0.000 0.585 212 A N -0.809 122.070 122.820 0.098 0.000 2.208 212 A HA 0.022 4.342 4.320 0.000 0.000 0.209 212 A C 0.944 178.542 177.584 0.023 0.000 1.161 212 A CA 0.106 52.176 52.037 0.055 0.000 0.782 212 A CB -0.467 18.562 19.000 0.048 0.000 0.816 212 A HN 0.249 nan 8.150 nan 0.000 0.477 213 E N 0.784 120.982 120.200 -0.004 0.000 2.349 213 E HA 0.342 4.692 4.350 0.000 0.000 0.265 213 E C -0.150 176.442 176.600 -0.013 0.000 1.064 213 E CA -0.014 56.377 56.400 -0.015 0.000 0.886 213 E CB 0.863 30.540 29.700 -0.038 0.000 1.036 213 E HN 0.399 nan 8.360 nan 0.000 0.413 214 T N -1.418 113.136 114.554 0.001 0.000 2.867 214 T HA 0.598 4.948 4.350 0.000 0.000 0.282 214 T C 0.017 174.729 174.700 0.020 0.000 1.000 214 T CA -1.067 61.043 62.100 0.018 0.000 1.042 214 T CB 1.576 70.461 68.868 0.028 0.000 0.973 214 T HN 0.465 nan 8.240 nan 0.000 0.465 215 A N 2.364 125.210 122.820 0.043 0.000 2.462 215 A HA 0.460 4.781 4.320 0.000 0.000 0.243 215 A C 1.523 179.135 177.584 0.047 0.000 1.076 215 A CA -0.035 52.033 52.037 0.053 0.000 0.773 215 A CB -0.151 18.915 19.000 0.110 0.000 1.010 215 A HN 1.169 nan 8.150 nan 0.000 0.493 216 T N -1.224 113.351 114.554 0.034 0.000 3.107 216 T HA 0.537 4.887 4.350 0.000 0.000 0.249 216 T C 0.440 175.154 174.700 0.025 0.000 1.096 216 T CA 0.686 62.801 62.100 0.025 0.000 1.012 216 T CB -0.274 68.603 68.868 0.015 0.000 0.977 216 T HN 1.806 nan 8.240 nan 0.000 0.527 217 A N -0.733 122.108 122.820 0.036 0.000 2.564 217 A HA 0.811 5.131 4.320 0.000 0.000 0.291 217 A C 0.311 177.918 177.584 0.037 0.000 1.102 217 A CA -0.231 51.822 52.037 0.025 0.000 0.660 217 A CB 0.682 19.693 19.000 0.019 0.000 1.283 217 A HN 1.463 nan 8.150 nan 0.000 0.430 218 G N -0.307 108.494 108.800 0.003 0.000 2.660 218 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 218 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 218 G C 0.245 175.070 174.900 -0.126 0.000 1.345 218 G CA 0.460 45.544 45.100 -0.027 0.000 0.877 218 G HN 1.060 nan 8.290 nan 0.000 0.549 219 E N -0.466 119.546 120.200 -0.312 0.000 2.338 219 E HA -0.027 4.323 4.350 0.000 0.000 0.197 219 E C 0.893 177.035 176.600 -0.763 0.000 1.007 219 E CA 1.401 57.389 56.400 -0.686 0.000 0.849 219 E CB 0.091 29.043 29.700 -1.248 0.000 0.774 219 E HN 0.508 nan 8.360 nan 0.000 0.506 220 W N 2.281 123.587 121.300 0.010 0.000 2.599 220 W HA 0.137 4.797 4.660 0.000 0.000 0.396 220 W C 0.032 176.554 176.519 0.005 0.000 0.944 220 W CA -0.506 56.846 57.345 0.010 0.000 2.042 220 W CB -0.058 29.411 29.460 0.015 0.000 1.184 220 W HN 0.055 nan 8.180 nan 0.000 0.604 221 Q N -0.305 119.569 119.800 0.123 0.000 2.386 221 Q HA 0.350 4.690 4.340 0.000 0.000 0.282 221 Q C 1.255 177.300 176.000 0.075 0.000 1.050 221 Q CA 1.369 57.223 55.803 0.084 0.000 0.918 221 Q CB 0.714 29.473 28.738 0.035 0.000 1.266 221 Q HN 0.224 nan 8.270 nan 0.000 0.423 222 G N 1.846 110.684 108.800 0.063 0.000 2.320 222 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 222 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 222 G C -0.197 174.741 174.900 0.064 0.000 1.033 222 G CA 0.375 45.506 45.100 0.051 0.000 0.620 222 G HN 0.588 nan 8.290 nan 0.000 0.517 223 K N 1.879 122.338 120.400 0.098 0.000 2.118 223 K HA 0.544 4.864 4.320 0.000 0.000 0.267 223 K C 0.940 177.585 176.600 0.074 0.000 0.991 223 K CA 0.107 56.454 56.287 0.100 0.000 0.916 223 K CB 1.201 33.799 32.500 0.163 0.000 1.041 223 K HN 0.369 nan 8.250 nan 0.000 0.455 224 T N -0.541 114.044 114.554 0.051 0.000 2.802 224 T HA 0.029 4.379 4.350 0.000 0.000 0.305 224 T C 1.186 175.900 174.700 0.023 0.000 1.053 224 T CA -0.629 61.491 62.100 0.034 0.000 1.058 224 T CB 0.360 69.251 68.868 0.038 0.000 0.988 224 T HN 0.250 nan 8.240 nan 0.000 0.539 225 L N 0.511 121.734 121.223 -0.000 0.000 2.275 225 L HA 0.150 4.490 4.340 0.000 0.000 0.215 225 L C 2.796 179.726 176.870 0.100 0.000 1.119 225 L CA 1.348 56.167 54.840 -0.035 0.000 0.790 225 L CB -1.446 40.480 42.059 -0.222 0.000 0.919 225 L HN 0.789 nan 8.230 nan 0.000 0.443 226 R N -0.244 120.349 120.500 0.156 0.000 2.075 226 R HA -0.133 4.207 4.340 0.000 0.000 0.232 226 R C 2.092 178.392 176.300 0.000 0.000 1.126 226 R CA 1.218 57.377 56.100 0.098 0.000 0.963 226 R CB 0.080 30.412 30.300 0.052 0.000 0.858 226 R HN 0.405 nan 8.270 nan 0.000 0.435 227 E N -0.034 120.170 120.200 0.008 0.000 2.106 227 E HA -0.228 4.122 4.350 0.000 0.000 0.192 227 E C 1.811 178.386 176.600 -0.042 0.000 0.984 227 E CA 1.250 57.652 56.400 0.003 0.000 0.806 227 E CB 0.010 29.733 29.700 0.038 0.000 0.750 227 E HN 0.428 nan 8.360 nan 0.000 0.458 228 E N 0.854 120.988 120.200 -0.111 0.000 2.077 228 E HA -0.224 4.126 4.350 0.000 0.000 0.193 228 E C 2.028 178.416 176.600 -0.353 0.000 0.989 228 E CA 1.043 57.219 56.400 -0.375 0.000 0.800 228 E CB -0.063 29.360 29.700 -0.461 0.000 0.746 228 E HN 0.213 nan 8.360 nan 0.000 0.452 229 A N 1.146 123.840 122.820 -0.210 0.000 1.883 229 A HA -0.260 4.060 4.320 0.000 0.000 0.217 229 A C 1.967 179.558 177.584 0.011 0.000 1.186 229 A CA 1.886 53.815 52.037 -0.180 0.000 0.624 229 A CB -0.645 18.181 19.000 -0.289 0.000 0.822 229 A HN 0.380 nan 8.150 nan 0.000 0.444 230 E N -0.344 119.843 120.200 -0.023 0.000 2.058 230 E HA -0.118 4.232 4.350 0.000 0.000 0.194 230 E C 2.246 178.865 176.600 0.033 0.000 0.997 230 E CA 1.062 57.472 56.400 0.016 0.000 0.801 230 E CB -0.321 29.379 29.700 0.000 0.000 0.746 230 E HN 0.615 nan 8.360 nan 0.000 0.450 231 A N 1.135 123.962 122.820 0.011 0.000 2.070 231 A HA -0.137 4.183 4.320 0.000 0.000 0.220 231 A C 1.803 179.436 177.584 0.083 0.000 1.159 231 A CA 1.006 53.087 52.037 0.073 0.000 0.656 231 A CB -0.192 18.894 19.000 0.142 0.000 0.800 231 A HN 0.053 nan 8.150 nan 0.000 0.453 232 R N -1.469 119.037 120.500 0.009 0.000 2.359 232 R HA 0.216 4.556 4.340 0.000 0.000 0.231 232 R C 1.048 177.365 176.300 0.028 0.000 0.913 232 R CA 0.598 56.721 56.100 0.037 0.000 1.075 232 R CB 0.060 30.340 30.300 -0.034 0.000 1.087 232 R HN 0.685 nan 8.270 nan 0.000 0.515 233 G N 0.660 109.481 108.800 0.035 0.000 2.157 233 G HA2 -0.293 3.667 3.960 0.000 0.000 0.239 233 G HA3 -0.293 3.667 3.960 0.000 0.000 0.239 233 G C -0.223 174.636 174.900 -0.068 0.000 0.982 233 G CA -0.335 44.747 45.100 -0.029 0.000 0.650 233 G HN 0.291 nan 8.290 nan 0.000 0.527 234 Y N 1.301 121.565 120.300 -0.059 0.000 2.359 234 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 234 Y C 1.296 177.153 175.900 -0.071 0.000 1.143 234 Y CA 0.145 58.204 58.100 -0.068 0.000 1.318 234 Y CB 0.693 39.099 38.460 -0.090 0.000 1.234 234 Y HN 0.260 nan 8.280 nan 0.000 0.522 235 Q N 3.330 123.178 119.800 0.080 0.000 2.314 235 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 235 Q C -1.340 174.661 176.000 0.002 0.000 0.975 235 Q CA -0.673 55.142 55.803 0.021 0.000 0.933 235 Q CB 1.015 29.752 28.738 -0.002 0.000 1.195 235 Q HN 0.412 nan 8.270 nan 0.000 0.426 236 L N 3.812 125.009 121.223 -0.043 0.000 2.272 236 L HA 0.408 4.748 4.340 0.000 0.000 0.289 236 L C -0.579 176.217 176.870 -0.124 0.000 1.032 236 L CA -0.448 54.320 54.840 -0.120 0.000 0.810 236 L CB 1.676 43.647 42.059 -0.146 0.000 1.205 236 L HN 0.464 nan 8.230 nan 0.000 0.422 237 V N 0.632 120.440 119.914 -0.177 0.000 2.769 237 V HA 0.841 4.961 4.120 0.000 0.000 0.312 237 V C 0.128 176.043 176.094 -0.299 0.000 1.061 237 V CA -0.014 62.203 62.300 -0.137 0.000 0.931 237 V CB 1.822 33.635 31.823 -0.016 0.000 1.010 237 V HN 0.754 nan 8.190 nan 0.000 0.433 238 S N -0.026 115.581 115.700 -0.155 0.000 2.787 238 S HA 0.365 4.835 4.470 0.000 0.000 0.255 238 S C -0.098 174.597 174.600 0.158 0.000 1.051 238 S CA 0.228 58.318 58.200 -0.184 0.000 1.124 238 S CB -0.286 62.825 63.200 -0.148 0.000 1.104 238 S HN 1.201 nan 8.310 nan 0.000 0.623 239 D N -0.175 120.411 120.400 0.310 0.000 2.643 239 D HA 0.654 5.294 4.640 0.000 0.000 0.283 239 D C 0.907 177.333 176.300 0.211 0.000 1.242 239 D CA -0.274 53.898 54.000 0.287 0.000 0.863 239 D CB 0.950 41.822 40.800 0.121 0.000 1.382 239 D HN -0.029 nan 8.370 nan 0.000 0.444 240 A N 0.123 122.963 122.820 0.033 0.000 1.930 240 A HA 0.203 4.523 4.320 0.000 0.000 0.217 240 A C 2.091 179.674 177.584 -0.001 0.000 1.175 240 A CA 2.502 54.510 52.037 -0.048 0.000 0.627 240 A CB -1.187 17.758 19.000 -0.092 0.000 0.815 240 A HN 0.758 nan 8.150 nan 0.000 0.443 241 A N 0.412 123.242 122.820 0.017 0.000 1.873 241 A HA -0.081 4.239 4.320 0.000 0.000 0.215 241 A C 2.519 180.118 177.584 0.025 0.000 1.186 241 A CA 2.284 54.329 52.037 0.014 0.000 0.616 241 A CB -0.967 18.040 19.000 0.012 0.000 0.823 241 A HN 0.943 nan 8.150 nan 0.000 0.442 242 S N -0.198 115.530 115.700 0.046 0.000 2.402 242 S HA -0.123 4.347 4.470 0.000 0.000 0.229 242 S C 1.851 176.485 174.600 0.055 0.000 1.021 242 S CA 1.312 59.538 58.200 0.043 0.000 0.974 242 S CB -0.646 62.578 63.200 0.040 0.000 0.800 242 S HN 0.501 nan 8.310 nan 0.000 0.484 243 L N 2.881 124.163 121.223 0.098 0.000 2.046 243 L HA 0.009 4.349 4.340 0.000 0.000 0.208 243 L C 2.098 178.987 176.870 0.032 0.000 1.077 243 L CA 2.274 57.175 54.840 0.101 0.000 0.747 243 L CB -1.374 40.767 42.059 0.137 0.000 0.896 243 L HN 0.366 nan 8.230 nan 0.000 0.432 244 N N -1.012 117.694 118.700 0.010 0.000 2.272 244 N HA -0.182 4.558 4.740 0.000 0.000 0.185 244 N C 1.755 177.262 175.510 -0.005 0.000 1.014 244 N CA 1.504 54.549 53.050 -0.008 0.000 0.870 244 N CB -0.172 38.307 38.487 -0.014 0.000 0.975 244 N HN 0.424 nan 8.380 nan 0.000 0.433 245 S N -0.774 114.928 115.700 0.003 0.000 2.428 245 S HA 0.050 4.520 4.470 0.000 0.000 0.230 245 S C 0.325 174.924 174.600 -0.003 0.000 1.014 245 S CA 0.071 58.271 58.200 0.000 0.000 0.957 245 S CB 0.053 63.255 63.200 0.003 0.000 0.784 245 S HN 0.135 nan 8.310 nan 0.000 0.499 246 V N 3.231 123.144 119.914 -0.001 0.000 2.540 246 V HA 0.028 4.148 4.120 0.000 0.000 0.297 246 V C 1.573 177.659 176.094 -0.014 0.000 1.024 246 V CA 0.913 63.209 62.300 -0.007 0.000 1.105 246 V CB 0.751 32.572 31.823 -0.004 0.000 0.938 246 V HN 0.571 nan 8.190 nan 0.000 0.482 247 T N 0.835 115.380 114.554 -0.015 0.000 3.014 247 T HA 0.228 4.578 4.350 0.000 0.000 0.250 247 T C 0.298 174.985 174.700 -0.022 0.000 1.060 247 T CA 0.307 62.397 62.100 -0.017 0.000 1.040 247 T CB 0.093 68.954 68.868 -0.012 0.000 0.971 247 T HN 0.839 nan 8.240 nan 0.000 0.497 248 E N -0.026 120.159 120.200 -0.024 0.000 2.392 248 E HA 0.678 5.028 4.350 0.000 0.000 0.279 248 E C -1.755 174.824 176.600 -0.034 0.000 0.964 248 E CA -1.553 54.830 56.400 -0.029 0.000 0.777 248 E CB 1.664 31.350 29.700 -0.023 0.000 1.249 248 E HN 0.212 nan 8.360 nan 0.000 0.449 249 A N 2.394 125.189 122.820 -0.041 0.000 2.429 249 A HA 0.708 5.028 4.320 0.000 0.000 0.289 249 A C -1.355 176.202 177.584 -0.046 0.000 1.043 249 A CA -0.569 51.440 52.037 -0.046 0.000 0.722 249 A CB 0.663 19.636 19.000 -0.045 0.000 1.243 249 A HN 0.812 nan 8.150 nan 0.000 0.415 250 N N 0.727 119.395 118.700 -0.053 0.000 3.522 250 N HA 0.298 5.038 4.740 0.000 0.000 0.328 250 N C 0.283 175.752 175.510 -0.068 0.000 1.623 250 N CA -0.677 52.347 53.050 -0.044 0.000 0.812 250 N CB 0.281 38.750 38.487 -0.030 0.000 2.008 250 N HN 0.160 nan 8.380 nan 0.000 0.601 251 Q N -0.554 119.214 119.800 -0.054 0.000 2.291 251 Q HA -0.047 4.293 4.340 0.000 0.000 0.205 251 Q C 0.860 176.801 176.000 -0.098 0.000 0.970 251 Q CA 1.420 57.180 55.803 -0.072 0.000 0.876 251 Q CB -0.148 28.568 28.738 -0.037 0.000 0.935 251 Q HN 0.668 nan 8.270 nan 0.000 0.455 252 Q N -0.586 119.167 119.800 -0.079 0.000 2.373 252 Q HA 0.093 4.433 4.340 0.000 0.000 0.210 252 Q C 0.480 176.420 176.000 -0.101 0.000 0.913 252 Q CA 0.467 56.224 55.803 -0.077 0.000 0.911 252 Q CB 0.526 29.238 28.738 -0.043 0.000 1.040 252 Q HN -0.004 nan 8.270 nan 0.000 0.521 253 K N 1.973 122.311 120.400 -0.103 0.000 3.022 253 K HA 0.339 4.659 4.320 0.000 0.000 0.178 253 K C -2.646 173.880 176.600 -0.125 0.000 1.089 253 K CA -1.681 54.546 56.287 -0.101 0.000 0.916 253 K CB 1.851 34.316 32.500 -0.058 0.000 1.159 253 K HN 0.113 nan 8.250 nan 0.000 0.592 254 P HA 0.041 nan 4.420 nan 0.000 0.271 254 P C -0.295 176.967 177.300 -0.064 0.000 1.216 254 P CA -0.643 62.325 63.100 -0.219 0.000 0.776 254 P CB 0.972 32.353 31.700 -0.532 0.000 0.881 255 L N 4.691 125.924 121.223 0.018 0.000 2.275 255 L HA 0.467 4.807 4.340 0.000 0.000 0.288 255 L C -0.857 176.070 176.870 0.095 0.000 1.046 255 L CA -0.579 54.292 54.840 0.051 0.000 0.805 255 L CB 0.633 42.699 42.059 0.011 0.000 1.193 255 L HN 0.208 nan 8.230 nan 0.000 0.426 256 L N 5.397 126.647 121.223 0.045 0.000 2.377 256 L HA 0.783 5.123 4.340 0.000 0.000 0.270 256 L C -0.209 176.517 176.870 -0.240 0.000 0.991 256 L CA -0.018 54.770 54.840 -0.087 0.000 0.851 256 L CB 1.369 43.317 42.059 -0.185 0.000 1.218 256 L HN 0.666 nan 8.230 nan 0.000 0.420 257 G N 5.751 114.381 108.800 -0.283 0.000 2.370 257 G HA2 0.584 4.544 3.960 0.000 0.000 0.317 257 G HA3 0.584 4.544 3.960 0.000 0.000 0.317 257 G C -1.096 173.279 174.900 -0.874 0.000 1.162 257 G CA -0.444 44.275 45.100 -0.635 0.000 0.922 257 G HN 0.538 nan 8.290 nan 0.000 0.454 258 L N 3.077 123.706 121.223 -0.990 0.000 2.384 258 L HA 0.320 4.660 4.340 0.000 0.000 0.261 258 L C -0.052 176.420 176.870 -0.663 0.000 1.024 258 L CA -0.650 53.780 54.840 -0.684 0.000 0.899 258 L CB 0.966 42.697 42.059 -0.547 0.000 1.243 258 L HN 0.545 nan 8.230 nan 0.000 0.449 259 F N 1.405 121.311 119.950 -0.074 0.000 2.797 259 F HA 0.424 4.951 4.527 0.000 0.000 0.302 259 F C 1.176 176.957 175.800 -0.032 0.000 1.130 259 F CA -0.185 57.785 58.000 -0.050 0.000 1.387 259 F CB 0.208 39.182 39.000 -0.044 0.000 1.107 259 F HN 0.443 nan 8.300 nan 0.000 0.577 260 A N -0.813 122.047 122.820 0.066 0.000 2.608 260 A HA 0.405 4.725 4.320 0.000 0.000 0.292 260 A C 0.123 177.725 177.584 0.029 0.000 1.066 260 A CA -0.637 51.434 52.037 0.056 0.000 0.676 260 A CB 0.474 19.520 19.000 0.078 0.000 1.277 260 A HN -0.081 nan 8.150 nan 0.000 0.413 261 D N 0.326 120.747 120.400 0.036 0.000 2.097 261 D HA 0.061 4.701 4.640 0.000 0.000 0.197 261 D C 1.424 177.764 176.300 0.066 0.000 0.984 261 D CA 2.366 56.393 54.000 0.044 0.000 0.826 261 D CB 0.114 40.938 40.800 0.040 0.000 0.973 261 D HN 0.686 nan 8.370 nan 0.000 0.460 262 G N -0.486 108.354 108.800 0.066 0.000 3.410 262 G HA2 0.196 4.156 3.960 0.000 0.000 0.189 262 G HA3 0.196 4.156 3.960 0.000 0.000 0.189 262 G C -0.152 174.795 174.900 0.078 0.000 1.404 262 G CA -0.432 44.717 45.100 0.082 0.000 0.898 262 G HN 0.123 nan 8.290 nan 0.000 0.650 263 N N 0.129 118.873 118.700 0.074 0.000 2.503 263 N HA 0.375 5.115 4.740 0.000 0.000 0.267 263 N C 0.081 175.627 175.510 0.059 0.000 1.214 263 N CA -0.148 52.943 53.050 0.068 0.000 0.959 263 N CB 1.055 39.581 38.487 0.064 0.000 1.142 263 N HN 0.238 nan 8.380 nan 0.000 0.455 264 M N 2.402 122.037 119.600 0.058 0.000 2.245 264 M HA 0.152 4.632 4.480 0.000 0.000 0.344 264 M C -1.849 174.470 176.300 0.032 0.000 1.170 264 M CA -1.296 54.035 55.300 0.052 0.000 1.135 264 M CB 0.206 32.836 32.600 0.049 0.000 1.574 264 M HN 0.345 nan 8.290 nan 0.000 0.452 265 P HA 0.071 nan 4.420 nan 0.000 0.267 265 P C -0.711 176.596 177.300 0.012 0.000 1.200 265 P CA -0.353 62.761 63.100 0.024 0.000 0.772 265 P CB 0.155 31.871 31.700 0.027 0.000 0.855 266 V N 1.074 120.996 119.914 0.014 0.000 2.775 266 V HA 0.210 4.330 4.120 0.000 0.000 0.299 266 V C 1.765 177.874 176.094 0.025 0.000 1.062 266 V CA -0.371 61.929 62.300 0.001 0.000 1.063 266 V CB 0.520 32.345 31.823 0.004 0.000 0.994 266 V HN 0.394 nan 8.190 nan 0.000 0.483 267 R N 1.520 122.015 120.500 -0.008 0.000 2.075 267 R HA 0.039 4.379 4.340 0.000 0.000 0.232 267 R C -0.047 176.444 176.300 0.318 0.000 1.126 267 R CA 1.175 57.313 56.100 0.064 0.000 0.963 267 R CB -0.077 30.162 30.300 -0.102 0.000 0.858 267 R HN 0.789 nan 8.270 nan 0.000 0.435 268 W N -0.079 121.211 121.300 -0.017 0.000 2.706 268 W HA 0.440 5.100 4.660 0.000 0.000 0.346 268 W C -0.479 176.028 176.519 -0.021 0.000 1.071 268 W CA -1.327 56.008 57.345 -0.017 0.000 1.206 268 W CB 0.375 29.818 29.460 -0.028 0.000 1.413 268 W HN -0.210 nan 8.180 nan 0.000 0.542 269 L N 1.563 122.913 121.223 0.211 0.000 2.342 269 L HA 0.933 5.273 4.340 0.000 0.000 0.271 269 L C 0.271 177.183 176.870 0.071 0.000 1.008 269 L CA -0.216 54.687 54.840 0.105 0.000 0.818 269 L CB 1.832 43.927 42.059 0.059 0.000 1.296 269 L HN 0.510 nan 8.230 nan 0.000 0.427 270 G N 2.581 111.412 108.800 0.052 0.000 2.579 270 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 270 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 270 G C -3.201 171.714 174.900 0.025 0.000 1.484 270 G CA -0.702 44.418 45.100 0.034 0.000 0.813 270 G HN 0.399 nan 8.290 nan 0.000 0.515 271 P HA 0.287 nan 4.420 nan 0.000 0.274 271 P C -0.539 176.767 177.300 0.009 0.000 1.246 271 P CA -0.376 62.734 63.100 0.017 0.000 0.795 271 P CB 1.431 33.143 31.700 0.021 0.000 1.006 272 K N 0.610 121.009 120.400 -0.002 0.000 2.237 272 K HA 0.451 4.771 4.320 0.000 0.000 0.270 272 K C 0.030 176.626 176.600 -0.006 0.000 1.015 272 K CA -0.607 55.664 56.287 -0.027 0.000 0.949 272 K CB 0.465 32.945 32.500 -0.034 0.000 0.976 272 K HN 0.540 nan 8.250 nan 0.000 0.472 273 A N 2.188 124.995 122.820 -0.023 0.000 2.425 273 A HA 0.267 4.587 4.320 0.000 0.000 0.242 273 A C -0.035 177.583 177.584 0.056 0.000 1.077 273 A CA 0.208 52.275 52.037 0.049 0.000 0.781 273 A CB 0.072 19.144 19.000 0.119 0.000 1.020 273 A HN 0.871 nan 8.150 nan 0.000 0.494 274 T N -1.565 113.044 114.554 0.092 0.000 2.838 274 T HA 0.484 4.835 4.350 0.000 0.000 0.292 274 T C -0.622 174.168 174.700 0.149 0.000 1.113 274 T CA -0.551 61.613 62.100 0.107 0.000 1.008 274 T CB 0.640 69.563 68.868 0.091 0.000 1.259 274 T HN 0.679 nan 8.240 nan 0.000 0.520 275 Y N 2.382 122.688 120.300 0.011 0.000 2.569 275 Y HA 0.218 4.768 4.550 0.000 0.000 0.332 275 Y C 0.921 176.836 175.900 0.026 0.000 1.120 275 Y CA 0.651 58.721 58.100 -0.050 0.000 1.416 275 Y CB -0.727 37.647 38.460 -0.144 0.000 1.210 275 Y HN 0.903 nan 8.280 nan 0.000 0.528 276 H N 1.983 120.815 119.070 -0.395 0.000 2.899 276 H HA -0.180 4.376 4.556 0.000 0.000 0.282 276 H C 1.487 176.745 175.328 -0.118 0.000 1.198 276 H CA 0.552 56.401 56.048 -0.331 0.000 1.140 276 H CB -1.505 27.990 29.762 -0.445 0.000 1.317 276 H HN 0.876 nan 8.280 nan 0.000 0.375 277 G N 0.647 109.490 108.800 0.071 0.000 2.470 277 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 277 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 277 G C 1.663 176.593 174.900 0.049 0.000 1.121 277 G CA 0.724 45.864 45.100 0.067 0.000 0.766 277 G HN 0.662 nan 8.290 nan 0.000 0.553 278 N N 1.284 120.008 118.700 0.040 0.000 2.409 278 N HA -0.039 4.702 4.740 0.000 0.000 0.179 278 N C 2.052 177.561 175.510 -0.001 0.000 1.032 278 N CA 1.249 54.314 53.050 0.025 0.000 0.898 278 N CB -0.262 38.239 38.487 0.024 0.000 0.971 278 N HN 0.585 nan 8.380 nan 0.000 0.441 279 I N -3.732 116.824 120.570 -0.024 0.000 4.035 279 I HA 0.279 4.449 4.170 0.000 0.000 0.321 279 I C 0.396 176.496 176.117 -0.030 0.000 1.289 279 I CA 0.231 61.499 61.300 -0.052 0.000 1.236 279 I CB 0.179 38.101 38.000 -0.130 0.000 1.076 279 I HN -0.300 nan 8.210 nan 0.000 0.418 280 D N 1.732 122.132 120.400 0.001 0.000 2.338 280 D HA 0.110 4.750 4.640 0.000 0.000 0.224 280 D C 0.362 176.677 176.300 0.024 0.000 0.967 280 D CA 1.086 55.098 54.000 0.020 0.000 0.896 280 D CB 0.366 41.197 40.800 0.051 0.000 1.028 280 D HN 0.223 nan 8.370 nan 0.000 0.493 281 K N 1.053 121.471 120.400 0.029 0.000 2.123 281 K HA 0.430 4.750 4.320 0.000 0.000 0.248 281 K C -2.286 174.329 176.600 0.025 0.000 0.969 281 K CA -1.741 54.564 56.287 0.030 0.000 0.882 281 K CB 0.829 33.352 32.500 0.038 0.000 1.080 281 K HN -0.071 nan 8.250 nan 0.000 0.441 282 P HA 0.163 nan 4.420 nan 0.000 0.276 282 P C -0.928 176.390 177.300 0.030 0.000 1.252 282 P CA -0.581 62.532 63.100 0.022 0.000 0.802 282 P CB 0.817 32.527 31.700 0.018 0.000 1.035 283 A N 1.437 124.276 122.820 0.031 0.000 2.498 283 A HA 0.352 4.672 4.320 0.000 0.000 0.239 283 A C 0.580 178.194 177.584 0.050 0.000 1.068 283 A CA -0.244 51.820 52.037 0.045 0.000 0.766 283 A CB -0.390 18.635 19.000 0.043 0.000 1.003 283 A HN 0.490 nan 8.150 nan 0.000 0.497 284 V N 0.749 120.705 119.914 0.069 0.000 2.834 284 V HA 0.891 5.011 4.120 0.000 0.000 0.313 284 V C -0.065 176.090 176.094 0.101 0.000 1.060 284 V CA -0.290 62.050 62.300 0.066 0.000 0.989 284 V CB 1.827 33.683 31.823 0.054 0.000 1.041 284 V HN 0.819 nan 8.190 nan 0.000 0.459 285 T N 3.085 117.683 114.554 0.073 0.000 2.840 285 T HA 0.431 4.781 4.350 0.000 0.000 0.287 285 T C -0.200 174.517 174.700 0.027 0.000 0.991 285 T CA -0.234 61.923 62.100 0.096 0.000 0.964 285 T CB 0.718 69.602 68.868 0.026 0.000 0.954 285 T HN 1.064 nan 8.240 nan 0.000 0.438 286 c N 3.470 122.080 118.600 0.017 0.000 2.689 286 c HA 0.670 5.240 4.570 0.000 0.000 0.409 286 c C 1.387 175.301 174.090 -0.294 0.000 1.293 286 c CA -0.590 55.645 56.329 -0.157 0.000 2.136 286 c CB -0.504 41.835 42.510 -0.284 0.000 2.719 286 c HN 1.026 nan 8.230 nan 0.000 0.644 287 T N -0.769 113.624 114.554 -0.267 0.000 2.883 287 T HA 0.610 4.960 4.350 0.000 0.000 0.296 287 T C -3.243 171.322 174.700 -0.224 0.000 1.117 287 T CA -1.717 60.231 62.100 -0.254 0.000 1.006 287 T CB 1.557 70.356 68.868 -0.115 0.000 1.191 287 T HN 0.340 nan 8.240 nan 0.000 0.508 288 P HA 0.270 nan 4.420 nan 0.000 0.272 288 P C -0.587 176.747 177.300 0.057 0.000 1.223 288 P CA -0.488 62.620 63.100 0.012 0.000 0.784 288 P CB 0.294 32.007 31.700 0.022 0.000 0.923 289 N N 3.424 122.194 118.700 0.118 0.000 2.406 289 N HA 0.054 4.794 4.740 0.000 0.000 0.265 289 N C -1.641 173.900 175.510 0.052 0.000 1.203 289 N CA -1.791 51.308 53.050 0.082 0.000 0.945 289 N CB -0.120 38.423 38.487 0.093 0.000 1.165 289 N HN 0.178 nan 8.380 nan 0.000 0.485 290 P HA -0.109 nan 4.420 nan 0.000 0.218 290 P C 0.416 177.729 177.300 0.023 0.000 1.149 290 P CA 1.314 64.428 63.100 0.023 0.000 0.817 290 P CB 0.249 31.958 31.700 0.015 0.000 0.785 291 Q N -1.129 118.686 119.800 0.026 0.000 2.482 291 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 291 Q C 0.954 176.969 176.000 0.025 0.000 0.961 291 Q CA 0.085 55.902 55.803 0.023 0.000 0.945 291 Q CB -0.178 28.574 28.738 0.023 0.000 1.012 291 Q HN 0.196 nan 8.270 nan 0.000 0.515 292 R N 1.790 122.307 120.500 0.030 0.000 2.216 292 R HA 0.120 4.460 4.340 0.000 0.000 0.332 292 R C -0.816 175.497 176.300 0.021 0.000 1.056 292 R CA -0.164 55.953 56.100 0.028 0.000 0.901 292 R CB 0.275 30.595 30.300 0.035 0.000 1.039 292 R HN 0.114 nan 8.270 nan 0.000 0.456 293 N N 2.314 121.025 118.700 0.018 0.000 2.458 293 N HA -0.082 4.658 4.740 0.000 0.000 0.258 293 N C 0.093 175.607 175.510 0.007 0.000 1.219 293 N CA 0.076 53.134 53.050 0.015 0.000 0.902 293 N CB 0.883 39.382 38.487 0.019 0.000 1.076 293 N HN 0.513 nan 8.380 nan 0.000 0.455 294 D N 0.131 120.533 120.400 0.005 0.000 2.182 294 D HA -0.176 4.464 4.640 0.000 0.000 0.201 294 D C 1.508 177.800 176.300 -0.013 0.000 0.986 294 D CA 1.335 55.333 54.000 -0.003 0.000 0.847 294 D CB 0.084 40.884 40.800 -0.001 0.000 0.942 294 D HN 0.595 nan 8.370 nan 0.000 0.467 295 S N -0.352 115.345 115.700 -0.005 0.000 2.607 295 S HA 0.009 4.479 4.470 0.000 0.000 0.224 295 S C 0.720 175.308 174.600 -0.020 0.000 0.969 295 S CA -0.232 57.964 58.200 -0.006 0.000 0.927 295 S CB -0.097 63.112 63.200 0.014 0.000 0.772 295 S HN -0.063 nan 8.310 nan 0.000 0.533 296 V N 5.195 125.092 119.914 -0.029 0.000 2.432 296 V HA 0.321 4.441 4.120 0.000 0.000 0.271 296 V C -1.880 174.117 176.094 -0.161 0.000 1.046 296 V CA -2.059 60.202 62.300 -0.064 0.000 0.945 296 V CB 0.484 32.294 31.823 -0.020 0.000 0.992 296 V HN 0.335 nan 8.190 nan 0.000 0.471 297 P HA 0.148 nan 4.420 nan 0.000 0.272 297 P C 0.056 177.197 177.300 -0.264 0.000 1.223 297 P CA -0.021 62.871 63.100 -0.347 0.000 0.784 297 P CB 0.628 31.971 31.700 -0.595 0.000 0.923 298 T N -0.579 113.863 114.554 -0.187 0.000 2.824 298 T HA 0.139 4.489 4.350 0.000 0.000 0.277 298 T C 1.234 175.841 174.700 -0.156 0.000 0.975 298 T CA -0.721 61.294 62.100 -0.142 0.000 0.966 298 T CB 0.373 69.181 68.868 -0.101 0.000 1.054 298 T HN 0.178 nan 8.240 nan 0.000 0.533 299 L N 1.162 122.308 121.223 -0.130 0.000 2.083 299 L HA 0.141 4.481 4.340 0.000 0.000 0.209 299 L C 2.709 179.506 176.870 -0.121 0.000 1.083 299 L CA 2.251 57.017 54.840 -0.122 0.000 0.752 299 L CB -1.508 40.483 42.059 -0.114 0.000 0.899 299 L HN 0.924 nan 8.230 nan 0.000 0.433 300 A N -1.245 121.506 122.820 -0.115 0.000 1.930 300 A HA -0.225 4.095 4.320 0.000 0.000 0.217 300 A C 2.165 179.686 177.584 -0.105 0.000 1.175 300 A CA 1.631 53.606 52.037 -0.103 0.000 0.627 300 A CB -0.476 18.471 19.000 -0.089 0.000 0.815 300 A HN 0.645 nan 8.150 nan 0.000 0.443 301 Q N -0.858 118.871 119.800 -0.117 0.000 2.079 301 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 301 Q C 2.194 178.109 176.000 -0.141 0.000 0.974 301 Q CA 1.633 57.361 55.803 -0.124 0.000 0.840 301 Q CB -0.287 28.367 28.738 -0.141 0.000 0.898 301 Q HN 0.700 nan 8.270 nan 0.000 0.430 302 M N -0.199 119.303 119.600 -0.164 0.000 2.132 302 M HA -0.127 4.353 4.480 0.000 0.000 0.263 302 M C 2.139 178.367 176.300 -0.119 0.000 1.065 302 M CA 1.299 56.511 55.300 -0.147 0.000 1.122 302 M CB -0.365 32.149 32.600 -0.144 0.000 1.365 302 M HN 0.174 nan 8.290 nan 0.000 0.411 303 T N 0.028 114.509 114.554 -0.121 0.000 2.708 303 T HA -0.179 4.171 4.350 0.000 0.000 0.266 303 T C 1.352 175.963 174.700 -0.148 0.000 1.037 303 T CA 1.868 63.890 62.100 -0.130 0.000 1.146 303 T CB -0.406 68.392 68.868 -0.117 0.000 0.865 303 T HN 0.378 nan 8.240 nan 0.000 0.435 304 D N 0.651 120.977 120.400 -0.125 0.000 2.092 304 D HA -0.113 4.527 4.640 0.000 0.000 0.193 304 D C 2.169 178.388 176.300 -0.134 0.000 0.994 304 D CA 1.173 55.103 54.000 -0.117 0.000 0.828 304 D CB -0.120 40.631 40.800 -0.083 0.000 0.963 304 D HN 0.100 nan 8.370 nan 0.000 0.450 305 K N 0.367 120.695 120.400 -0.119 0.000 2.057 305 K HA -0.009 4.311 4.320 0.000 0.000 0.207 305 K C 1.812 178.324 176.600 -0.147 0.000 1.049 305 K CA 1.550 57.771 56.287 -0.110 0.000 0.931 305 K CB -0.759 31.691 32.500 -0.082 0.000 0.714 305 K HN 0.131 nan 8.250 nan 0.000 0.440 306 A N 0.753 123.472 122.820 -0.169 0.000 1.877 306 A HA -0.121 4.199 4.320 0.000 0.000 0.216 306 A C 2.287 179.645 177.584 -0.377 0.000 1.186 306 A CA 1.795 53.698 52.037 -0.223 0.000 0.620 306 A CB -0.713 18.169 19.000 -0.197 0.000 0.822 306 A HN 0.351 nan 8.150 nan 0.000 0.443 307 I N -0.519 119.795 120.570 -0.425 0.000 2.208 307 I HA -0.283 3.887 4.170 0.000 0.000 0.245 307 I C 2.623 178.422 176.117 -0.530 0.000 1.097 307 I CA 1.860 62.764 61.300 -0.661 0.000 1.363 307 I CB -0.384 37.255 38.000 -0.602 0.000 1.051 307 I HN 0.579 nan 8.210 nan 0.000 0.413 308 E N 1.511 121.533 120.200 -0.297 0.000 2.038 308 E HA -0.230 4.120 4.350 0.000 0.000 0.195 308 E C 2.372 178.874 176.600 -0.164 0.000 1.000 308 E CA 1.411 57.709 56.400 -0.169 0.000 0.803 308 E CB -0.041 29.597 29.700 -0.104 0.000 0.750 308 E HN 0.465 nan 8.360 nan 0.000 0.448 309 L N 0.258 121.372 121.223 -0.182 0.000 2.027 309 L HA -0.182 4.158 4.340 0.000 0.000 0.206 309 L C 2.658 179.419 176.870 -0.181 0.000 1.074 309 L CA 0.415 55.168 54.840 -0.145 0.000 0.745 309 L CB -0.407 41.578 42.059 -0.123 0.000 0.898 309 L HN 0.223 nan 8.230 nan 0.000 0.433 310 L N 0.180 121.207 121.223 -0.327 0.000 2.131 310 L HA -0.157 4.183 4.340 0.000 0.000 0.210 310 L C 2.800 179.488 176.870 -0.303 0.000 1.092 310 L CA 1.946 56.539 54.840 -0.412 0.000 0.759 310 L CB -0.981 40.573 42.059 -0.842 0.000 0.903 310 L HN 0.365 nan 8.230 nan 0.000 0.435 311 S N -1.922 113.587 115.700 -0.317 0.000 2.603 311 S HA -0.112 4.358 4.470 0.000 0.000 0.229 311 S C 1.723 176.384 174.600 0.101 0.000 0.972 311 S CA 0.368 58.601 58.200 0.054 0.000 0.935 311 S CB -0.402 62.884 63.200 0.143 0.000 0.769 311 S HN 0.420 nan 8.310 nan 0.000 0.536 312 K N 1.411 121.825 120.400 0.024 0.000 2.366 312 K HA 0.093 4.413 4.320 0.000 0.000 0.198 312 K C 0.695 177.330 176.600 0.058 0.000 1.044 312 K CA 0.131 56.440 56.287 0.037 0.000 0.973 312 K CB -0.147 32.356 32.500 0.004 0.000 0.767 312 K HN 0.374 nan 8.250 nan 0.000 0.475 313 N N 1.711 120.457 118.700 0.078 0.000 2.470 313 N HA -0.044 4.696 4.740 0.000 0.000 0.268 313 N C 0.052 175.628 175.510 0.111 0.000 1.136 313 N CA 0.326 53.430 53.050 0.089 0.000 0.961 313 N CB 1.290 39.841 38.487 0.107 0.000 1.067 313 N HN 0.002 nan 8.380 nan 0.000 0.468 314 E N 2.901 123.149 120.200 0.080 0.000 2.208 314 E HA -0.073 4.277 4.350 0.000 0.000 0.193 314 E C 1.004 177.647 176.600 0.071 0.000 0.988 314 E CA 1.208 57.652 56.400 0.073 0.000 0.828 314 E CB 0.182 29.912 29.700 0.051 0.000 0.763 314 E HN 0.534 nan 8.360 nan 0.000 0.478 315 K N -0.341 120.101 120.400 0.069 0.000 2.155 315 K HA 0.189 4.509 4.320 0.000 0.000 0.203 315 K C 0.744 177.381 176.600 0.062 0.000 1.052 315 K CA 0.810 57.131 56.287 0.057 0.000 0.948 315 K CB 0.183 32.714 32.500 0.051 0.000 0.728 315 K HN 0.211 nan 8.250 nan 0.000 0.448 316 G N -0.450 108.412 108.800 0.103 0.000 2.354 316 G HA2 0.218 4.178 3.960 0.000 0.000 0.582 316 G HA3 0.218 4.178 3.960 0.000 0.000 0.582 316 G C -1.479 173.533 174.900 0.187 0.000 1.316 316 G CA -0.682 44.471 45.100 0.090 0.000 0.995 316 G HN 0.204 nan 8.290 nan 0.000 0.573 317 F N -1.852 118.140 119.950 0.071 0.000 2.645 317 F HA 0.870 5.397 4.527 0.000 0.000 0.310 317 F C -1.368 174.496 175.800 0.107 0.000 1.102 317 F CA -2.185 55.857 58.000 0.070 0.000 0.952 317 F CB 1.720 40.726 39.000 0.010 0.000 1.326 317 F HN 0.848 nan 8.300 nan 0.000 0.456 318 F N 4.354 124.456 119.950 0.254 0.000 2.493 318 F HA 0.797 5.324 4.527 0.000 0.000 0.329 318 F C -2.041 173.907 175.800 0.247 0.000 1.126 318 F CA -1.238 56.855 58.000 0.156 0.000 0.937 318 F CB 1.708 40.755 39.000 0.078 0.000 1.146 318 F HN 0.715 nan 8.300 nan 0.000 0.442 319 L N 6.268 127.117 121.223 -0.624 0.000 2.409 319 L HA 0.492 4.832 4.340 0.000 0.000 0.272 319 L C -1.451 175.012 176.870 -0.678 0.000 0.980 319 L CA -0.285 54.287 54.840 -0.447 0.000 0.826 319 L CB 1.920 43.923 42.059 -0.092 0.000 1.268 319 L HN 0.758 nan 8.230 nan 0.000 0.407 320 Q N 3.728 123.263 119.800 -0.442 0.000 2.316 320 Q HA 0.743 5.083 4.340 0.000 0.000 0.264 320 Q C -1.876 174.062 176.000 -0.105 0.000 0.987 320 Q CA -0.716 54.950 55.803 -0.228 0.000 0.852 320 Q CB 1.936 30.705 28.738 0.052 0.000 1.287 320 Q HN 0.638 nan 8.270 nan 0.000 0.448 321 V N 3.873 123.725 119.914 -0.104 0.000 2.487 321 V HA 0.429 4.549 4.120 0.000 0.000 0.298 321 V C -0.737 175.318 176.094 -0.064 0.000 1.028 321 V CA -0.681 61.571 62.300 -0.080 0.000 0.860 321 V CB 1.731 33.491 31.823 -0.105 0.000 0.991 321 V HN 0.817 nan 8.190 nan 0.000 0.427 322 E N 2.920 123.099 120.200 -0.034 0.000 2.224 322 E HA 0.559 4.909 4.350 0.000 0.000 0.265 322 E C -0.103 176.472 176.600 -0.041 0.000 0.878 322 E CA -0.646 55.738 56.400 -0.026 0.000 0.759 322 E CB 2.048 31.770 29.700 0.036 0.000 1.164 322 E HN 0.838 nan 8.360 nan 0.000 0.414 323 G N 3.032 111.791 108.800 -0.069 0.000 2.977 323 G HA2 0.369 4.329 3.960 0.000 0.000 0.306 323 G HA3 0.369 4.329 3.960 0.000 0.000 0.306 323 G C 0.670 175.539 174.900 -0.052 0.000 0.885 323 G CA 0.272 45.322 45.100 -0.083 0.000 1.649 323 G HN 0.558 nan 8.290 nan 0.000 0.514 324 A N 1.868 124.678 122.820 -0.016 0.000 1.930 324 A HA 0.012 4.332 4.320 0.000 0.000 0.217 324 A C 2.406 180.009 177.584 0.031 0.000 1.175 324 A CA 1.738 53.789 52.037 0.024 0.000 0.627 324 A CB -0.059 18.970 19.000 0.048 0.000 0.815 324 A HN 0.479 nan 8.150 nan 0.000 0.443 325 S N -0.351 115.350 115.700 0.002 0.000 2.607 325 S HA 0.125 4.595 4.470 0.000 0.000 0.224 325 S C 1.452 176.038 174.600 -0.025 0.000 0.969 325 S CA 0.224 58.427 58.200 0.005 0.000 0.927 325 S CB -0.462 62.734 63.200 -0.007 0.000 0.772 325 S HN 0.540 nan 8.310 nan 0.000 0.533 326 I N 1.551 122.089 120.570 -0.052 0.000 2.179 326 I HA -0.225 3.945 4.170 0.000 0.000 0.242 326 I C 2.375 178.444 176.117 -0.080 0.000 1.088 326 I CA 1.602 62.851 61.300 -0.085 0.000 1.357 326 I CB -0.332 37.606 38.000 -0.103 0.000 1.051 326 I HN 0.285 nan 8.210 nan 0.000 0.409 327 D N 1.050 121.443 120.400 -0.012 0.000 2.097 327 D HA -0.203 4.437 4.640 0.000 0.000 0.195 327 D C 2.149 178.503 176.300 0.090 0.000 0.989 327 D CA 1.495 55.526 54.000 0.052 0.000 0.827 327 D CB 0.084 41.032 40.800 0.246 0.000 0.966 327 D HN 0.156 nan 8.370 nan 0.000 0.456 328 K N -0.444 120.068 120.400 0.185 0.000 2.103 328 K HA -0.145 4.175 4.320 0.000 0.000 0.207 328 K C 2.275 178.947 176.600 0.119 0.000 1.048 328 K CA 0.973 57.401 56.287 0.236 0.000 0.930 328 K CB -0.075 32.517 32.500 0.153 0.000 0.716 328 K HN 0.269 nan 8.250 nan 0.000 0.444 329 Q N 0.447 120.255 119.800 0.014 0.000 2.245 329 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 329 Q C 1.737 177.677 176.000 -0.101 0.000 0.955 329 Q CA 0.739 56.521 55.803 -0.036 0.000 0.870 329 Q CB -0.208 28.503 28.738 -0.045 0.000 0.945 329 Q HN 0.319 nan 8.270 nan 0.000 0.461 330 N N 0.391 118.981 118.700 -0.183 0.000 2.106 330 N HA -0.146 4.594 4.740 0.000 0.000 0.188 330 N C 1.607 176.975 175.510 -0.236 0.000 1.029 330 N CA 0.941 53.807 53.050 -0.306 0.000 0.848 330 N CB 0.018 37.963 38.487 -0.903 0.000 1.007 330 N HN 0.335 nan 8.380 nan 0.000 0.423 331 H N 0.284 119.325 119.070 -0.049 0.000 2.387 331 H HA -0.011 4.545 4.556 0.000 0.000 0.299 331 H C 1.394 176.717 175.328 -0.009 0.000 1.099 331 H CA 1.383 57.509 56.048 0.130 0.000 1.315 331 H CB -0.187 29.678 29.762 0.172 0.000 1.380 331 H HN 0.275 nan 8.280 nan 0.000 0.513 332 A N 0.309 123.159 122.820 0.050 0.000 2.238 332 A HA 0.383 4.703 4.320 0.000 0.000 0.208 332 A C 1.484 178.945 177.584 -0.205 0.000 1.177 332 A CA 0.782 52.791 52.037 -0.045 0.000 0.804 332 A CB -0.312 18.675 19.000 -0.022 0.000 0.823 332 A HN 0.432 nan 8.150 nan 0.000 0.482 333 A N -0.147 122.404 122.820 -0.449 0.000 2.739 333 A HA -0.180 4.140 4.320 0.000 0.000 0.296 333 A C 0.157 177.374 177.584 -0.612 0.000 1.488 333 A CA 0.878 52.294 52.037 -1.035 0.000 0.746 333 A CB -2.336 16.237 19.000 -0.712 0.000 1.047 333 A HN 0.582 nan 8.150 nan 0.000 0.477 334 N N -0.428 118.060 118.700 -0.353 0.000 2.626 334 N HA 0.407 5.147 4.740 0.000 0.000 0.242 334 N C -1.878 173.613 175.510 -0.031 0.000 1.005 334 N CA -1.712 51.259 53.050 -0.131 0.000 0.905 334 N CB 1.300 39.744 38.487 -0.073 0.000 1.128 334 N HN 0.067 nan 8.380 nan 0.000 0.512 335 P HA -0.088 nan 4.420 nan 0.000 0.215 335 P C 1.298 178.612 177.300 0.023 0.000 1.157 335 P CA 1.110 64.273 63.100 0.104 0.000 0.874 335 P CB 0.396 32.172 31.700 0.127 0.000 0.790 336 c N -1.134 117.480 118.600 0.023 0.000 2.425 336 c HA -0.045 4.525 4.570 0.000 0.000 0.277 336 c C 2.938 177.099 174.090 0.119 0.000 1.280 336 c CA 1.522 57.906 56.329 0.091 0.000 1.744 336 c CB -2.025 40.550 42.510 0.107 0.000 1.989 336 c HN 0.322 nan 8.230 nan 0.000 0.491 337 G N -0.744 108.086 108.800 0.050 0.000 2.421 337 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 337 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 337 G C 1.557 176.414 174.900 -0.071 0.000 1.171 337 G CA 0.916 46.019 45.100 0.005 0.000 0.775 337 G HN 0.658 nan 8.290 nan 0.000 0.543 338 Q N -0.083 119.682 119.800 -0.058 0.000 2.030 338 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 338 Q C 2.613 178.530 176.000 -0.139 0.000 0.986 338 Q CA 1.403 57.157 55.803 -0.081 0.000 0.843 338 Q CB -0.238 28.486 28.738 -0.024 0.000 0.904 338 Q HN 0.544 nan 8.270 nan 0.000 0.420 339 I N 0.378 120.868 120.570 -0.134 0.000 2.226 339 I HA -0.213 3.957 4.170 0.000 0.000 0.245 339 I C 2.375 178.179 176.117 -0.523 0.000 1.100 339 I CA 1.144 62.326 61.300 -0.198 0.000 1.374 339 I CB -0.637 37.298 38.000 -0.108 0.000 1.057 339 I HN 0.388 nan 8.210 nan 0.000 0.413 340 G N 0.317 108.647 108.800 -0.783 0.000 2.442 340 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 340 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 340 G C 1.520 175.950 174.900 -0.783 0.000 1.141 340 G CA 0.566 44.787 45.100 -1.464 0.000 0.763 340 G HN 0.294 nan 8.290 nan 0.000 0.554 341 E N 0.346 120.279 120.200 -0.445 0.000 2.285 341 E HA -0.027 4.323 4.350 0.000 0.000 0.194 341 E C 2.626 179.049 176.600 -0.294 0.000 0.997 341 E CA 0.853 57.073 56.400 -0.300 0.000 0.845 341 E CB -0.397 29.190 29.700 -0.189 0.000 0.782 341 E HN 0.354 nan 8.360 nan 0.000 0.491 342 T N 0.715 115.078 114.554 -0.317 0.000 2.851 342 T HA -0.034 4.316 4.350 0.000 0.000 0.262 342 T C 2.147 176.590 174.700 -0.429 0.000 1.043 342 T CA 0.684 62.591 62.100 -0.321 0.000 1.140 342 T CB -0.077 68.652 68.868 -0.233 0.000 0.872 342 T HN -0.036 nan 8.240 nan 0.000 0.446 343 V N 2.030 121.702 119.914 -0.403 0.000 2.407 343 V HA -0.178 3.942 4.120 0.000 0.000 0.248 343 V C 2.392 178.311 176.094 -0.291 0.000 1.055 343 V CA 1.961 64.071 62.300 -0.317 0.000 1.049 343 V CB -0.588 31.056 31.823 -0.297 0.000 0.662 343 V HN 0.487 nan 8.190 nan 0.000 0.455 344 D N -0.162 120.049 120.400 -0.314 0.000 2.097 344 D HA -0.196 4.444 4.640 0.000 0.000 0.195 344 D C 1.953 178.123 176.300 -0.216 0.000 0.989 344 D CA 1.323 55.184 54.000 -0.233 0.000 0.827 344 D CB -0.136 40.526 40.800 -0.230 0.000 0.966 344 D HN 0.290 nan 8.370 nan 0.000 0.456 345 L N 0.484 121.557 121.223 -0.250 0.000 2.093 345 L HA -0.067 4.273 4.340 0.000 0.000 0.208 345 L C 1.685 178.400 176.870 -0.259 0.000 1.085 345 L CA 1.989 56.688 54.840 -0.234 0.000 0.755 345 L CB -0.869 41.046 42.059 -0.240 0.000 0.904 345 L HN 0.072 nan 8.230 nan 0.000 0.435 346 D N -0.741 119.448 120.400 -0.353 0.000 2.123 346 D HA -0.244 4.396 4.640 0.000 0.000 0.196 346 D C 1.939 178.115 176.300 -0.206 0.000 0.992 346 D CA 1.634 55.420 54.000 -0.357 0.000 0.833 346 D CB 0.001 40.471 40.800 -0.549 0.000 0.954 346 D HN 0.551 nan 8.370 nan 0.000 0.455 347 E N -0.167 119.934 120.200 -0.165 0.000 2.077 347 E HA -0.178 4.173 4.350 0.000 0.000 0.193 347 E C 2.175 178.711 176.600 -0.107 0.000 0.989 347 E CA 0.982 57.316 56.400 -0.110 0.000 0.800 347 E CB -0.198 29.448 29.700 -0.090 0.000 0.746 347 E HN 0.412 nan 8.360 nan 0.000 0.452 348 A N 0.894 123.639 122.820 -0.125 0.000 1.930 348 A HA -0.119 4.201 4.320 0.000 0.000 0.217 348 A C 2.470 179.991 177.584 -0.106 0.000 1.175 348 A CA 0.983 52.952 52.037 -0.114 0.000 0.627 348 A CB -0.473 18.453 19.000 -0.123 0.000 0.815 348 A HN 0.110 nan 8.150 nan 0.000 0.443 349 V N -0.075 119.764 119.914 -0.125 0.000 2.427 349 V HA -0.295 3.825 4.120 0.000 0.000 0.248 349 V C 2.591 178.630 176.094 -0.091 0.000 1.051 349 V CA 2.132 64.365 62.300 -0.113 0.000 1.048 349 V CB -0.871 30.867 31.823 -0.142 0.000 0.666 349 V HN 0.629 nan 8.190 nan 0.000 0.456 350 Q N -0.495 119.249 119.800 -0.094 0.000 2.084 350 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 350 Q C 2.547 178.520 176.000 -0.046 0.000 0.978 350 Q CA 1.222 56.981 55.803 -0.073 0.000 0.844 350 Q CB -0.184 28.512 28.738 -0.069 0.000 0.898 350 Q HN 0.487 nan 8.270 nan 0.000 0.426 351 R N 0.175 120.650 120.500 -0.042 0.000 2.096 351 R HA -0.051 4.289 4.340 0.000 0.000 0.235 351 R C 2.066 178.382 176.300 0.027 0.000 1.127 351 R CA 1.239 57.331 56.100 -0.014 0.000 0.968 351 R CB -0.816 29.461 30.300 -0.039 0.000 0.861 351 R HN 0.260 nan 8.270 nan 0.000 0.440 352 A N 0.985 123.808 122.820 0.005 0.000 1.873 352 A HA -0.107 4.213 4.320 0.000 0.000 0.215 352 A C 2.178 179.821 177.584 0.097 0.000 1.186 352 A CA 0.951 53.020 52.037 0.054 0.000 0.616 352 A CB -0.426 18.575 19.000 0.001 0.000 0.823 352 A HN 0.124 nan 8.150 nan 0.000 0.442 353 L N 0.034 121.255 121.223 -0.004 0.000 2.093 353 L HA -0.107 4.233 4.340 0.000 0.000 0.208 353 L C 2.297 179.118 176.870 -0.082 0.000 1.085 353 L CA 1.991 56.772 54.840 -0.099 0.000 0.755 353 L CB -0.787 41.172 42.059 -0.167 0.000 0.904 353 L HN 0.500 nan 8.230 nan 0.000 0.435 354 E N -1.657 118.534 120.200 -0.015 0.000 2.077 354 E HA -0.271 4.079 4.350 0.000 0.000 0.193 354 E C 2.025 178.652 176.600 0.045 0.000 0.989 354 E CA 1.428 57.828 56.400 0.001 0.000 0.800 354 E CB -0.258 29.454 29.700 0.020 0.000 0.746 354 E HN 0.440 nan 8.360 nan 0.000 0.452 355 F N 1.381 121.325 119.950 -0.011 0.000 2.084 355 F HA -0.106 4.421 4.527 0.000 0.000 0.296 355 F C 2.206 178.035 175.800 0.049 0.000 1.111 355 F CA 1.418 59.435 58.000 0.029 0.000 1.224 355 F CB -0.430 38.604 39.000 0.057 0.000 0.991 355 F HN -0.047 nan 8.300 nan 0.000 0.471 356 A N 0.590 123.461 122.820 0.084 0.000 1.908 356 A HA -0.245 4.075 4.320 0.000 0.000 0.218 356 A C 2.214 179.808 177.584 0.017 0.000 1.181 356 A CA 2.135 54.204 52.037 0.054 0.000 0.627 356 A CB -0.766 18.379 19.000 0.242 0.000 0.818 356 A HN 0.531 nan 8.150 nan 0.000 0.445 357 K N -0.399 119.982 120.400 -0.033 0.000 2.097 357 K HA -0.122 4.198 4.320 0.000 0.000 0.205 357 K C 2.229 178.802 176.600 -0.045 0.000 1.050 357 K CA 1.274 57.563 56.287 0.003 0.000 0.938 357 K CB -0.098 32.358 32.500 -0.074 0.000 0.718 357 K HN 0.445 nan 8.250 nan 0.000 0.442 358 K N 1.713 122.037 120.400 -0.127 0.000 2.031 358 K HA -0.162 4.158 4.320 0.000 0.000 0.205 358 K C 1.921 178.401 176.600 -0.201 0.000 1.049 358 K CA 1.471 57.672 56.287 -0.145 0.000 0.939 358 K CB 0.045 32.457 32.500 -0.147 0.000 0.717 358 K HN 0.017 nan 8.250 nan 0.000 0.438 359 E N 0.157 120.127 120.200 -0.383 0.000 2.072 359 E HA -0.130 4.220 4.350 0.000 0.000 0.191 359 E C 1.133 177.630 176.600 -0.171 0.000 0.985 359 E CA 1.646 57.822 56.400 -0.372 0.000 0.801 359 E CB -0.140 29.112 29.700 -0.746 0.000 0.750 359 E HN 0.611 nan 8.360 nan 0.000 0.452 360 G N 0.770 109.502 108.800 -0.112 0.000 2.234 360 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 360 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 360 G C 0.688 175.566 174.900 -0.037 0.000 0.987 360 G CA 0.526 45.603 45.100 -0.038 0.000 0.625 360 G HN 0.331 nan 8.290 nan 0.000 0.532 361 N N 0.816 119.491 118.700 -0.042 0.000 2.416 361 N HA 0.200 4.940 4.740 0.000 0.000 0.267 361 N C -0.566 174.930 175.510 -0.023 0.000 1.294 361 N CA 0.287 53.319 53.050 -0.030 0.000 0.891 361 N CB 1.068 39.541 38.487 -0.024 0.000 1.238 361 N HN 0.290 nan 8.380 nan 0.000 0.508 362 T N 1.416 115.972 114.554 0.003 0.000 2.779 362 T HA 0.315 4.665 4.350 0.000 0.000 0.280 362 T C -0.305 174.432 174.700 0.061 0.000 0.987 362 T CA -0.438 61.686 62.100 0.039 0.000 0.966 362 T CB 1.857 70.819 68.868 0.157 0.000 0.933 362 T HN 0.024 nan 8.240 nan 0.000 0.442 363 L N 5.797 127.034 121.223 0.023 0.000 2.265 363 L HA 0.636 4.976 4.340 0.000 0.000 0.288 363 L C -0.881 176.025 176.870 0.059 0.000 1.058 363 L CA -0.204 54.656 54.840 0.034 0.000 0.809 363 L CB 0.576 42.644 42.059 0.014 0.000 1.179 363 L HN 0.403 nan 8.230 nan 0.000 0.429 364 V N 6.917 126.900 119.914 0.115 0.000 2.459 364 V HA 0.540 4.660 4.120 0.000 0.000 0.295 364 V C 0.001 176.122 176.094 0.046 0.000 1.029 364 V CA -0.414 61.938 62.300 0.087 0.000 0.874 364 V CB 1.603 33.506 31.823 0.133 0.000 0.985 364 V HN 0.649 nan 8.190 nan 0.000 0.438 365 I N 4.485 125.044 120.570 -0.019 0.000 2.533 365 I HA 0.585 4.755 4.170 0.000 0.000 0.290 365 I C -0.969 175.081 176.117 -0.113 0.000 1.056 365 I CA -0.809 60.456 61.300 -0.059 0.000 1.057 365 I CB 2.384 40.339 38.000 -0.074 0.000 1.240 365 I HN 0.267 nan 8.210 nan 0.000 0.423 366 V N 4.525 124.363 119.914 -0.126 0.000 2.483 366 V HA 0.742 4.862 4.120 0.000 0.000 0.297 366 V C -0.197 175.775 176.094 -0.203 0.000 1.027 366 V CA -0.235 61.969 62.300 -0.159 0.000 0.855 366 V CB 1.766 33.512 31.823 -0.128 0.000 0.995 366 V HN 0.895 nan 8.190 nan 0.000 0.424 367 T N 2.736 117.140 114.554 -0.249 0.000 2.653 367 T HA 0.829 5.179 4.350 0.000 0.000 0.306 367 T C -1.412 173.140 174.700 -0.246 0.000 1.426 367 T CA 0.388 62.317 62.100 -0.285 0.000 1.008 367 T CB 1.861 70.457 68.868 -0.453 0.000 1.692 367 T HN 1.105 nan 8.240 nan 0.000 0.483 368 A N 0.401 123.106 122.820 -0.191 0.000 2.430 368 A HA 0.688 5.008 4.320 0.000 0.000 0.300 368 A C 0.470 178.018 177.584 -0.060 0.000 1.124 368 A CA 0.009 51.948 52.037 -0.163 0.000 0.766 368 A CB 1.208 20.103 19.000 -0.175 0.000 1.328 368 A HN 0.874 nan 8.150 nan 0.000 0.424 369 D N -0.581 119.754 120.400 -0.109 0.000 2.249 369 D HA 0.117 4.757 4.640 0.000 0.000 0.205 369 D C 0.438 176.628 176.300 -0.183 0.000 0.962 369 D CA 1.822 55.885 54.000 0.106 0.000 0.860 369 D CB -0.285 40.692 40.800 0.295 0.000 0.955 369 D HN 0.807 nan 8.370 nan 0.000 0.505 370 H N -2.756 116.124 119.070 -0.317 0.000 2.904 370 H HA 0.691 5.247 4.556 0.000 0.000 0.290 370 H C -1.272 173.833 175.328 -0.372 0.000 1.437 370 H CA -0.877 54.722 56.048 -0.748 0.000 1.147 370 H CB 0.611 30.073 29.762 -0.500 0.000 1.824 370 H HN 0.064 nan 8.280 nan 0.000 0.505 371 A N 0.326 123.127 122.820 -0.033 0.000 2.259 371 A HA 0.546 4.866 4.320 0.000 0.000 0.278 371 A C -0.435 177.274 177.584 0.208 0.000 1.107 371 A CA -0.114 51.994 52.037 0.117 0.000 0.828 371 A CB 0.421 19.543 19.000 0.204 0.000 1.111 371 A HN 0.777 nan 8.150 nan 0.000 0.498 372 H N -2.199 116.934 119.070 0.105 0.000 3.220 372 H HA 0.626 5.182 4.556 0.000 0.000 0.299 372 H C 1.090 176.478 175.328 0.100 0.000 1.604 372 H CA 0.195 56.309 56.048 0.111 0.000 1.260 372 H CB 1.699 31.490 29.762 0.048 0.000 1.846 372 H HN 0.600 nan 8.280 nan 0.000 0.632 373 A N 0.273 123.404 122.820 0.518 0.000 1.898 373 A HA -0.012 4.308 4.320 0.000 0.000 0.214 373 A C 0.882 178.504 177.584 0.064 0.000 1.183 373 A CA 0.978 53.193 52.037 0.296 0.000 0.622 373 A CB -0.771 18.479 19.000 0.417 0.000 0.824 373 A HN 0.571 nan 8.150 nan 0.000 0.444 374 S N 0.481 116.143 115.700 -0.064 0.000 2.563 374 S HA 0.235 4.705 4.470 0.000 0.000 0.294 374 S C -0.270 174.199 174.600 -0.220 0.000 1.279 374 S CA -0.032 57.924 58.200 -0.406 0.000 1.069 374 S CB 0.150 63.133 63.200 -0.362 0.000 0.828 374 S HN 0.515 nan 8.310 nan 0.000 0.497 375 Q N 2.074 121.715 119.800 -0.266 0.000 2.372 375 Q HA 0.517 4.857 4.340 0.000 0.000 0.273 375 Q C -0.934 175.001 176.000 -0.108 0.000 1.078 375 Q CA -0.675 55.054 55.803 -0.124 0.000 0.806 375 Q CB 2.225 30.920 28.738 -0.072 0.000 1.332 375 Q HN 0.758 nan 8.270 nan 0.000 0.435 376 I N 2.789 123.330 120.570 -0.048 0.000 2.304 376 I HA 0.291 4.461 4.170 0.000 0.000 0.291 376 I C 0.055 176.165 176.117 -0.011 0.000 1.018 376 I CA -0.687 60.599 61.300 -0.022 0.000 1.260 376 I CB 0.747 38.749 38.000 0.002 0.000 1.390 376 I HN 0.309 nan 8.210 nan 0.000 0.475 377 V N 3.100 123.010 119.914 -0.007 0.000 3.113 377 V HA 0.852 4.973 4.120 0.000 0.000 0.316 377 V C 0.353 176.451 176.094 0.007 0.000 1.125 377 V CA -1.078 61.222 62.300 0.001 0.000 1.026 377 V CB 1.556 33.380 31.823 0.002 0.000 1.080 377 V HN 0.733 nan 8.190 nan 0.000 0.444 378 A N 1.751 124.574 122.820 0.006 0.000 2.483 378 A HA 0.483 4.803 4.320 0.000 0.000 0.238 378 A C -1.228 176.358 177.584 0.004 0.000 1.070 378 A CA -0.458 51.582 52.037 0.005 0.000 0.770 378 A CB -0.499 18.502 19.000 0.002 0.000 1.008 378 A HN 0.855 nan 8.150 nan 0.000 0.497 379 P HA -0.175 nan 4.420 nan 0.000 0.216 379 P C 0.576 177.871 177.300 -0.008 0.000 1.150 379 P CA 1.748 64.850 63.100 0.003 0.000 0.843 379 P CB 0.065 31.766 31.700 0.003 0.000 0.787 380 D N -2.687 117.704 120.400 -0.014 0.000 2.325 380 D HA -0.000 4.640 4.640 0.000 0.000 0.225 380 D C -0.200 176.079 176.300 -0.035 0.000 1.096 380 D CA 0.166 54.149 54.000 -0.028 0.000 0.844 380 D CB -0.841 39.944 40.800 -0.026 0.000 0.925 380 D HN 0.034 nan 8.370 nan 0.000 0.513 381 T N 1.504 116.045 114.554 -0.022 0.000 2.902 381 T HA -0.004 4.346 4.350 0.000 0.000 0.301 381 T C 0.256 174.935 174.700 -0.034 0.000 1.012 381 T CA 0.054 62.145 62.100 -0.016 0.000 1.151 381 T CB 1.297 70.167 68.868 0.003 0.000 0.946 381 T HN 0.122 nan 8.240 nan 0.000 0.542 382 K N 2.573 122.952 120.400 -0.036 0.000 2.354 382 K HA 0.572 4.892 4.320 0.000 0.000 0.257 382 K C -0.513 176.124 176.600 0.061 0.000 1.062 382 K CA -0.597 55.654 56.287 -0.061 0.000 0.971 382 K CB 0.299 32.730 32.500 -0.114 0.000 1.305 382 K HN 0.669 nan 8.250 nan 0.000 0.449 383 A N 4.053 126.937 122.820 0.106 0.000 2.294 383 A HA 0.514 4.834 4.320 0.000 0.000 0.330 383 A C -1.811 175.887 177.584 0.189 0.000 1.133 383 A CA -1.430 50.683 52.037 0.128 0.000 0.836 383 A CB 0.648 19.708 19.000 0.101 0.000 1.190 383 A HN 0.686 nan 8.150 nan 0.000 0.492 384 P HA 0.062 nan 4.420 nan 0.000 0.231 384 P C 0.894 178.351 177.300 0.261 0.000 1.168 384 P CA 1.227 64.481 63.100 0.257 0.000 0.779 384 P CB 0.345 32.139 31.700 0.156 0.000 0.844 385 G N 0.435 109.362 108.800 0.212 0.000 2.882 385 G HA2 0.509 4.469 3.960 0.000 0.000 0.164 385 G HA3 0.509 4.469 3.960 0.000 0.000 0.164 385 G C -0.660 174.380 174.900 0.233 0.000 1.429 385 G CA -0.584 44.637 45.100 0.201 0.000 1.059 385 G HN 0.043 nan 8.290 nan 0.000 0.581 386 L N 1.397 122.754 121.223 0.224 0.000 2.282 386 L HA 0.502 4.842 4.340 0.000 0.000 0.288 386 L C 0.229 177.258 176.870 0.265 0.000 1.033 386 L CA -0.604 54.371 54.840 0.224 0.000 0.807 386 L CB 1.570 43.737 42.059 0.181 0.000 1.209 386 L HN 0.667 nan 8.230 nan 0.000 0.423 387 T N 0.342 115.012 114.554 0.193 0.000 2.916 387 T HA 0.667 5.017 4.350 0.000 0.000 0.292 387 T C -0.839 173.947 174.700 0.144 0.000 1.064 387 T CA -0.839 61.361 62.100 0.168 0.000 1.011 387 T CB 2.668 71.600 68.868 0.106 0.000 1.152 387 T HN 0.604 nan 8.240 nan 0.000 0.510 388 Q N -0.089 119.789 119.800 0.130 0.000 2.403 388 Q HA 0.588 4.928 4.340 0.000 0.000 0.267 388 Q C -1.953 174.101 176.000 0.090 0.000 0.991 388 Q CA -0.903 54.964 55.803 0.106 0.000 0.906 388 Q CB 2.008 30.819 28.738 0.122 0.000 1.422 388 Q HN 1.179 nan 8.270 nan 0.000 0.400 389 A N 3.414 126.278 122.820 0.073 0.000 2.306 389 A HA 0.785 5.105 4.320 0.000 0.000 0.314 389 A C -1.306 176.332 177.584 0.091 0.000 1.164 389 A CA -0.346 51.733 52.037 0.070 0.000 0.822 389 A CB 0.546 19.576 19.000 0.050 0.000 1.130 389 A HN 0.567 nan 8.150 nan 0.000 0.496 390 L N 1.786 123.080 121.223 0.118 0.000 2.370 390 L HA 0.411 4.751 4.340 0.000 0.000 0.266 390 L C -0.253 176.719 176.870 0.170 0.000 1.002 390 L CA -0.591 54.359 54.840 0.184 0.000 0.818 390 L CB 1.988 44.211 42.059 0.273 0.000 1.325 390 L HN 0.605 nan 8.230 nan 0.000 0.418 391 N N 1.028 119.828 118.700 0.168 0.000 2.420 391 N HA 0.300 5.040 4.740 0.000 0.000 0.249 391 N C -0.252 175.205 175.510 -0.089 0.000 1.033 391 N CA -0.146 52.930 53.050 0.042 0.000 0.944 391 N CB 1.502 39.995 38.487 0.009 0.000 1.113 391 N HN 0.764 nan 8.380 nan 0.000 0.502 392 T N -1.339 113.134 114.554 -0.136 0.000 2.810 392 T HA 0.189 4.539 4.350 0.000 0.000 0.277 392 T C 1.319 175.826 174.700 -0.321 0.000 0.973 392 T CA -0.546 61.358 62.100 -0.327 0.000 0.949 392 T CB 1.511 70.304 68.868 -0.126 0.000 1.075 392 T HN 0.393 nan 8.240 nan 0.000 0.537 393 K N -0.152 120.051 120.400 -0.328 0.000 2.280 393 K HA -0.128 4.192 4.320 0.000 0.000 0.202 393 K C 1.117 177.640 176.600 -0.129 0.000 1.047 393 K CA 1.404 57.563 56.287 -0.213 0.000 0.942 393 K CB -0.257 32.145 32.500 -0.162 0.000 0.739 393 K HN 0.550 nan 8.250 nan 0.000 0.457 394 D N -0.277 120.058 120.400 -0.107 0.000 2.363 394 D HA -0.020 4.620 4.640 0.000 0.000 0.220 394 D C 0.950 177.214 176.300 -0.060 0.000 0.994 394 D CA 1.141 55.100 54.000 -0.068 0.000 0.890 394 D CB 0.315 41.085 40.800 -0.050 0.000 0.906 394 D HN 0.517 nan 8.370 nan 0.000 0.530 395 G N 0.639 109.394 108.800 -0.074 0.000 2.143 395 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 395 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 395 G C 0.351 175.228 174.900 -0.039 0.000 0.991 395 G CA 0.348 45.415 45.100 -0.056 0.000 0.689 395 G HN 0.642 nan 8.290 nan 0.000 0.522 396 A N -1.155 121.643 122.820 -0.037 0.000 2.313 396 A HA 0.902 5.222 4.320 0.000 0.000 0.323 396 A C 0.031 177.612 177.584 -0.005 0.000 1.133 396 A CA -0.293 51.733 52.037 -0.018 0.000 0.847 396 A CB 1.947 20.938 19.000 -0.015 0.000 1.308 396 A HN 1.093 nan 8.150 nan 0.000 0.475 397 V N 1.644 121.563 119.914 0.008 0.000 2.439 397 V HA 0.452 4.572 4.120 0.000 0.000 0.282 397 V C 0.039 176.155 176.094 0.037 0.000 1.039 397 V CA -0.064 62.252 62.300 0.026 0.000 0.913 397 V CB 1.163 33.000 31.823 0.022 0.000 0.983 397 V HN 0.882 nan 8.190 nan 0.000 0.460 398 M N 5.890 125.529 119.600 0.064 0.000 2.243 398 M HA 0.614 5.094 4.480 0.000 0.000 0.324 398 M C -1.534 174.809 176.300 0.072 0.000 1.031 398 M CA -0.465 54.877 55.300 0.069 0.000 0.949 398 M CB 1.751 34.409 32.600 0.098 0.000 1.615 398 M HN 0.418 nan 8.290 nan 0.000 0.430 399 V N 6.196 126.139 119.914 0.049 0.000 2.427 399 V HA 0.482 4.602 4.120 0.000 0.000 0.286 399 V C -0.116 175.996 176.094 0.030 0.000 1.034 399 V CA -0.440 61.887 62.300 0.045 0.000 0.893 399 V CB 1.737 33.579 31.823 0.031 0.000 0.982 399 V HN 0.941 nan 8.190 nan 0.000 0.452 400 M N 3.266 122.887 119.600 0.036 0.000 2.436 400 M HA 0.513 4.993 4.480 0.000 0.000 0.331 400 M C -0.286 175.982 176.300 -0.053 0.000 1.135 400 M CA -0.109 55.172 55.300 -0.031 0.000 0.987 400 M CB 2.108 34.702 32.600 -0.010 0.000 1.687 400 M HN 0.653 nan 8.290 nan 0.000 0.445 401 S N 1.790 117.366 115.700 -0.207 0.000 2.526 401 S HA 0.671 5.141 4.470 0.000 0.000 0.293 401 S C -1.875 172.500 174.600 -0.375 0.000 1.092 401 S CA -0.485 57.634 58.200 -0.135 0.000 0.980 401 S CB 0.842 64.015 63.200 -0.044 0.000 1.048 401 S HN 0.534 nan 8.310 nan 0.000 0.483 402 Y N 2.021 122.361 120.300 0.068 0.000 2.526 402 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 402 Y C 0.896 176.846 175.900 0.084 0.000 0.995 402 Y CA -0.722 57.424 58.100 0.076 0.000 1.304 402 Y CB 1.794 40.296 38.460 0.070 0.000 1.096 402 Y HN 0.820 nan 8.280 nan 0.000 0.499 403 G N 1.530 110.430 108.800 0.166 0.000 4.543 403 G HA2 0.018 3.978 3.960 0.000 0.000 0.286 403 G HA3 0.018 3.978 3.960 0.000 0.000 0.286 403 G C 0.136 175.107 174.900 0.119 0.000 1.112 403 G CA -0.452 44.732 45.100 0.140 0.000 0.870 403 G HN 0.567 nan 8.290 nan 0.000 0.540 404 N N -0.902 117.879 118.700 0.136 0.000 2.200 404 N HA 0.206 4.946 4.740 0.000 0.000 0.224 404 N C -0.109 175.463 175.510 0.103 0.000 1.179 404 N CA -0.359 52.759 53.050 0.113 0.000 0.877 404 N CB 1.017 39.574 38.487 0.116 0.000 1.072 404 N HN 0.033 nan 8.380 nan 0.000 0.519 405 S N -0.598 115.167 115.700 0.107 0.000 2.543 405 S HA 0.289 4.759 4.470 0.000 0.000 0.273 405 S C -0.573 174.067 174.600 0.067 0.000 1.152 405 S CA -0.559 57.691 58.200 0.083 0.000 0.910 405 S CB 1.173 64.430 63.200 0.095 0.000 1.105 405 S HN 0.180 nan 8.310 nan 0.000 0.465 406 E N 1.438 121.663 120.200 0.041 0.000 2.474 406 E HA 0.130 4.480 4.350 0.000 0.000 0.195 406 E C -0.037 176.572 176.600 0.014 0.000 1.039 406 E CA 0.082 56.495 56.400 0.021 0.000 0.881 406 E CB 0.420 30.124 29.700 0.006 0.000 0.970 406 E HN 0.513 nan 8.360 nan 0.000 0.486 407 E N 0.636 120.849 120.200 0.022 0.000 2.602 407 E HA 0.028 4.378 4.350 0.000 0.000 0.255 407 E C 0.656 177.267 176.600 0.018 0.000 1.268 407 E CA -0.029 56.379 56.400 0.013 0.000 1.007 407 E CB 0.515 30.222 29.700 0.011 0.000 1.208 407 E HN -0.039 nan 8.360 nan 0.000 0.584 408 D N -0.492 119.914 120.400 0.009 0.000 2.312 408 D HA -0.059 4.581 4.640 0.000 0.000 0.211 408 D C 0.042 176.358 176.300 0.026 0.000 0.964 408 D CA 0.698 54.704 54.000 0.009 0.000 0.877 408 D CB 0.267 41.066 40.800 -0.003 0.000 0.924 408 D HN 0.029 nan 8.370 nan 0.000 0.515 409 S N 0.745 116.472 115.700 0.045 0.000 2.552 409 S HA 0.152 4.622 4.470 0.000 0.000 0.314 409 S C -0.322 174.386 174.600 0.180 0.000 1.099 409 S CA -0.814 57.447 58.200 0.101 0.000 1.070 409 S CB 1.414 64.638 63.200 0.041 0.000 0.998 409 S HN -0.154 nan 8.310 nan 0.000 0.474 410 Q N 2.945 122.895 119.800 0.249 0.000 2.373 410 Q HA 0.286 4.626 4.340 0.000 0.000 0.255 410 Q C 0.152 176.388 176.000 0.395 0.000 0.980 410 Q CA 0.315 56.292 55.803 0.291 0.000 0.882 410 Q CB 0.544 29.470 28.738 0.313 0.000 1.249 410 Q HN 0.690 nan 8.270 nan 0.000 0.438 411 E N 0.990 121.349 120.200 0.264 0.000 2.227 411 E HA 0.257 4.607 4.350 0.000 0.000 0.268 411 E C -0.376 176.249 176.600 0.043 0.000 0.990 411 E CA -0.582 55.904 56.400 0.143 0.000 0.856 411 E CB 0.939 30.683 29.700 0.074 0.000 1.159 411 E HN 0.506 nan 8.360 nan 0.000 0.401 412 H N 0.303 119.202 119.070 -0.285 0.000 2.822 412 H HA 0.113 4.669 4.556 0.000 0.000 0.373 412 H C 0.289 175.564 175.328 -0.089 0.000 1.223 412 H CA 0.010 55.823 56.048 -0.391 0.000 1.436 412 H CB 0.766 30.253 29.762 -0.459 0.000 1.439 412 H HN 0.460 nan 8.280 nan 0.000 0.618 413 T N -1.834 112.810 114.554 0.149 0.000 2.906 413 T HA 0.357 4.707 4.350 0.000 0.000 0.295 413 T C 1.037 175.885 174.700 0.247 0.000 1.075 413 T CA -0.598 61.605 62.100 0.171 0.000 1.005 413 T CB 1.684 70.644 68.868 0.153 0.000 1.136 413 T HN 0.628 nan 8.240 nan 0.000 0.498 414 G N 0.317 109.259 108.800 0.237 0.000 2.985 414 G HA2 0.211 4.171 3.960 0.000 0.000 0.209 414 G HA3 0.211 4.171 3.960 0.000 0.000 0.209 414 G C 0.606 175.644 174.900 0.230 0.000 1.165 414 G CA 0.012 45.285 45.100 0.289 0.000 0.776 414 G HN 0.909 nan 8.290 nan 0.000 0.541 415 S N 0.725 116.561 115.700 0.226 0.000 2.552 415 S HA 0.135 4.605 4.470 0.000 0.000 0.289 415 S C 0.972 175.722 174.600 0.250 0.000 1.304 415 S CA -0.441 57.866 58.200 0.180 0.000 1.063 415 S CB 0.327 63.622 63.200 0.159 0.000 0.848 415 S HN 0.629 nan 8.310 nan 0.000 0.499 416 Q N 4.572 124.462 119.800 0.149 0.000 2.474 416 Q HA 0.448 4.788 4.340 0.000 0.000 0.256 416 Q C -0.022 176.138 176.000 0.266 0.000 1.048 416 Q CA -0.369 55.549 55.803 0.191 0.000 0.922 416 Q CB 0.321 29.140 28.738 0.136 0.000 1.288 416 Q HN 0.670 nan 8.270 nan 0.000 0.484 417 L N -1.917 119.502 121.223 0.326 0.000 2.502 417 L HA 0.609 4.949 4.340 0.000 0.000 0.253 417 L C -0.758 176.182 176.870 0.115 0.000 1.070 417 L CA -1.310 53.657 54.840 0.210 0.000 0.871 417 L CB 1.804 43.980 42.059 0.196 0.000 1.487 417 L HN 0.883 nan 8.230 nan 0.000 0.408 418 R N 1.116 121.633 120.500 0.029 0.000 2.570 418 R HA 0.506 4.846 4.340 0.000 0.000 0.277 418 R C -1.086 175.105 176.300 -0.183 0.000 1.039 418 R CA -0.010 56.063 56.100 -0.046 0.000 1.065 418 R CB 0.580 30.865 30.300 -0.025 0.000 0.964 418 R HN 0.751 nan 8.270 nan 0.000 0.428 419 I N 3.035 123.476 120.570 -0.215 0.000 2.533 419 I HA 0.544 4.714 4.170 0.000 0.000 0.290 419 I C -1.501 174.525 176.117 -0.152 0.000 1.056 419 I CA -0.407 60.705 61.300 -0.313 0.000 1.057 419 I CB 1.924 39.610 38.000 -0.523 0.000 1.240 419 I HN 0.804 nan 8.210 nan 0.000 0.423 420 A N 5.722 128.468 122.820 -0.123 0.000 2.435 420 A HA 1.001 5.321 4.320 0.000 0.000 0.304 420 A C -1.294 176.270 177.584 -0.032 0.000 1.064 420 A CA -0.202 51.804 52.037 -0.051 0.000 0.727 420 A CB 1.765 20.750 19.000 -0.025 0.000 1.284 420 A HN 1.076 nan 8.150 nan 0.000 0.415 421 A N 0.317 123.145 122.820 0.014 0.000 2.594 421 A HA 0.824 5.144 4.320 0.000 0.000 0.291 421 A C -1.690 175.965 177.584 0.118 0.000 1.105 421 A CA -0.435 51.629 52.037 0.045 0.000 0.694 421 A CB 1.226 20.236 19.000 0.017 0.000 1.291 421 A HN 1.938 nan 8.150 nan 0.000 0.410 422 Y N 0.096 120.392 120.300 -0.006 0.000 2.470 422 Y HA 0.591 5.141 4.550 0.000 0.000 0.341 422 Y C 0.188 176.092 175.900 0.007 0.000 1.021 422 Y CA 0.622 58.723 58.100 0.002 0.000 1.025 422 Y CB 1.710 40.173 38.460 0.005 0.000 1.266 422 Y HN 2.343 nan 8.280 nan 0.000 0.448 423 G N 4.600 112.893 108.800 -0.845 0.000 2.498 423 G HA2 -0.069 3.891 3.960 0.000 0.000 0.651 423 G HA3 -0.069 3.891 3.960 0.000 0.000 0.651 423 G C -3.171 171.576 174.900 -0.255 0.000 1.284 423 G CA -0.851 43.911 45.100 -0.563 0.000 0.950 423 G HN 0.570 nan 8.290 nan 0.000 0.511 424 P HA 0.130 nan 4.420 nan 0.000 0.261 424 P C 0.321 177.692 177.300 0.118 0.000 1.183 424 P CA 1.256 64.342 63.100 -0.023 0.000 0.761 424 P CB -0.124 31.611 31.700 0.058 0.000 0.785 425 H N 1.067 120.095 119.070 -0.070 0.000 3.428 425 H HA -0.182 4.374 4.556 0.000 0.000 0.204 425 H C 1.247 176.552 175.328 -0.038 0.000 1.078 425 H CA 0.842 56.864 56.048 -0.043 0.000 1.183 425 H CB -1.843 27.901 29.762 -0.029 0.000 1.132 425 H HN 0.600 nan 8.280 nan 0.000 0.323 426 A N 0.916 123.742 122.820 0.010 0.000 2.125 426 A HA 0.177 4.497 4.320 0.000 0.000 0.219 426 A C 2.480 180.064 177.584 0.001 0.000 1.156 426 A CA 1.568 53.604 52.037 -0.002 0.000 0.671 426 A CB -0.419 18.552 19.000 -0.048 0.000 0.794 426 A HN 0.550 nan 8.150 nan 0.000 0.459 427 A N 0.298 123.109 122.820 -0.015 0.000 2.067 427 A HA -0.130 4.190 4.320 0.000 0.000 0.219 427 A C 1.620 179.215 177.584 0.019 0.000 1.158 427 A CA 1.222 53.253 52.037 -0.009 0.000 0.661 427 A CB -0.499 18.481 19.000 -0.034 0.000 0.801 427 A HN 0.561 nan 8.150 nan 0.000 0.452 428 N N -0.223 118.502 118.700 0.043 0.000 2.571 428 N HA -0.008 4.732 4.740 0.000 0.000 0.189 428 N C 0.913 176.466 175.510 0.072 0.000 1.154 428 N CA 0.603 53.694 53.050 0.068 0.000 0.907 428 N CB 0.497 39.046 38.487 0.103 0.000 0.977 428 N HN 0.307 nan 8.380 nan 0.000 0.449 429 V N 0.233 120.177 119.914 0.049 0.000 3.661 429 V HA 0.082 4.202 4.120 0.000 0.000 0.271 429 V C 0.649 176.762 176.094 0.033 0.000 1.315 429 V CA 0.222 62.545 62.300 0.039 0.000 1.072 429 V CB 0.825 32.653 31.823 0.008 0.000 0.830 429 V HN -0.124 nan 8.190 nan 0.000 0.443 430 V N 1.049 120.983 119.914 0.033 0.000 2.775 430 V HA 0.701 4.821 4.120 0.000 0.000 0.299 430 V C 0.980 177.099 176.094 0.043 0.000 1.062 430 V CA 0.693 63.011 62.300 0.031 0.000 1.063 430 V CB 0.279 32.115 31.823 0.021 0.000 0.994 430 V HN 0.614 nan 8.190 nan 0.000 0.483 431 G N 3.015 111.840 108.800 0.043 0.000 2.632 431 G HA2 -0.115 3.845 3.960 0.000 0.000 0.224 431 G HA3 -0.115 3.845 3.960 0.000 0.000 0.224 431 G C -0.872 174.070 174.900 0.070 0.000 1.341 431 G CA -0.047 45.083 45.100 0.050 0.000 0.880 431 G HN 1.148 nan 8.290 nan 0.000 0.566 432 L N 1.636 122.904 121.223 0.075 0.000 2.276 432 L HA 0.744 5.084 4.340 0.000 0.000 0.286 432 L C 1.105 178.044 176.870 0.115 0.000 1.061 432 L CA 1.087 55.986 54.840 0.099 0.000 0.807 432 L CB 1.060 43.170 42.059 0.085 0.000 1.177 432 L HN 1.519 nan 8.230 nan 0.000 0.429 433 T N 0.300 114.951 114.554 0.161 0.000 2.716 433 T HA 0.601 4.951 4.350 0.000 0.000 0.286 433 T C -0.970 173.842 174.700 0.187 0.000 1.052 433 T CA -0.824 61.379 62.100 0.171 0.000 1.024 433 T CB 1.413 70.399 68.868 0.196 0.000 1.349 433 T HN 0.552 nan 8.240 nan 0.000 0.525 434 D N -1.212 119.278 120.400 0.149 0.000 2.350 434 D HA 0.318 4.958 4.640 0.000 0.000 0.238 434 D C 1.135 177.434 176.300 -0.001 0.000 0.989 434 D CA -0.656 53.366 54.000 0.036 0.000 0.921 434 D CB 2.212 43.021 40.800 0.014 0.000 1.297 434 D HN 0.678 nan 8.370 nan 0.000 0.490 435 Q N 0.323 119.939 119.800 -0.307 0.000 2.181 435 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 435 Q C 1.477 177.534 176.000 0.094 0.000 0.980 435 Q CA 2.193 57.805 55.803 -0.319 0.000 0.862 435 Q CB -0.026 28.457 28.738 -0.424 0.000 0.905 435 Q HN 0.728 nan 8.270 nan 0.000 0.429 436 T N -2.081 112.507 114.554 0.058 0.000 2.915 436 T HA -0.121 4.229 4.350 0.000 0.000 0.269 436 T C 1.284 176.205 174.700 0.368 0.000 1.071 436 T CA 1.143 63.348 62.100 0.174 0.000 1.132 436 T CB -0.221 68.709 68.868 0.104 0.000 0.878 436 T HN 0.231 nan 8.240 nan 0.000 0.479 437 D N 1.049 121.630 120.400 0.302 0.000 2.178 437 D HA -0.044 4.596 4.640 0.000 0.000 0.201 437 D C 1.976 178.486 176.300 0.350 0.000 0.980 437 D CA 0.656 54.860 54.000 0.340 0.000 0.842 437 D CB -0.229 40.707 40.800 0.227 0.000 0.948 437 D HN 0.283 nan 8.370 nan 0.000 0.472 438 L N 0.510 121.935 121.223 0.336 0.000 2.042 438 L HA -0.164 4.176 4.340 0.000 0.000 0.210 438 L C 2.069 179.088 176.870 0.248 0.000 1.076 438 L CA 1.378 56.393 54.840 0.292 0.000 0.749 438 L CB -0.945 41.328 42.059 0.357 0.000 0.893 438 L HN -0.043 nan 8.230 nan 0.000 0.432 439 F N -0.827 119.203 119.950 0.133 0.000 2.095 439 F HA -0.291 4.236 4.527 0.000 0.000 0.298 439 F C 2.072 177.770 175.800 -0.170 0.000 1.104 439 F CA 1.798 59.769 58.000 -0.049 0.000 1.232 439 F CB -0.593 38.281 39.000 -0.211 0.000 0.987 439 F HN 0.160 nan 8.300 nan 0.000 0.475 440 Y N 0.257 120.589 120.300 0.054 0.000 2.293 440 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 440 Y C 2.676 178.510 175.900 -0.110 0.000 1.137 440 Y CA 1.739 59.795 58.100 -0.074 0.000 1.202 440 Y CB -1.257 37.262 38.460 0.098 0.000 0.990 440 Y HN 0.007 nan 8.280 nan 0.000 0.537 441 T N 0.117 114.727 114.554 0.094 0.000 2.746 441 T HA -0.213 4.138 4.350 0.000 0.000 0.267 441 T C 1.919 176.578 174.700 -0.069 0.000 1.039 441 T CA 1.696 63.826 62.100 0.049 0.000 1.142 441 T CB -0.300 68.626 68.868 0.097 0.000 0.866 441 T HN 0.298 nan 8.240 nan 0.000 0.444 442 M N 0.553 120.086 119.600 -0.112 0.000 2.156 442 M HA -0.021 4.459 4.480 0.000 0.000 0.264 442 M C 2.449 178.592 176.300 -0.261 0.000 1.067 442 M CA 1.368 56.580 55.300 -0.147 0.000 1.131 442 M CB -0.364 32.185 32.600 -0.085 0.000 1.368 442 M HN 0.099 nan 8.290 nan 0.000 0.416 443 K N 0.818 120.966 120.400 -0.421 0.000 2.063 443 K HA -0.165 4.155 4.320 0.000 0.000 0.208 443 K C 1.927 178.378 176.600 -0.248 0.000 1.048 443 K CA 1.659 57.689 56.287 -0.429 0.000 0.928 443 K CB -0.057 32.051 32.500 -0.653 0.000 0.713 443 K HN 0.286 nan 8.250 nan 0.000 0.442 444 A N 0.795 123.494 122.820 -0.200 0.000 1.897 444 A HA 0.019 4.339 4.320 0.000 0.000 0.215 444 A C 2.295 179.676 177.584 -0.339 0.000 1.181 444 A CA 1.471 53.408 52.037 -0.167 0.000 0.620 444 A CB -0.660 18.299 19.000 -0.067 0.000 0.821 444 A HN 0.458 nan 8.150 nan 0.000 0.443 445 A N -0.736 121.777 122.820 -0.511 0.000 1.940 445 A HA -0.037 4.283 4.320 0.000 0.000 0.219 445 A C 1.891 179.257 177.584 -0.365 0.000 1.176 445 A CA 1.724 53.287 52.037 -0.790 0.000 0.631 445 A CB -0.408 18.298 19.000 -0.489 0.000 0.814 445 A HN 0.390 nan 8.150 nan 0.000 0.446 446 L N -1.375 119.711 121.223 -0.229 0.000 2.418 446 L HA 0.220 4.560 4.340 0.000 0.000 0.218 446 L C 1.746 178.552 176.870 -0.106 0.000 1.125 446 L CA 1.186 55.946 54.840 -0.134 0.000 0.835 446 L CB -0.896 41.098 42.059 -0.108 0.000 0.953 446 L HN 0.693 nan 8.230 nan 0.000 0.454 447 G N -0.770 107.957 108.800 -0.121 0.000 2.176 447 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 447 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 447 G C 0.844 175.707 174.900 -0.061 0.000 1.024 447 G CA 0.456 45.513 45.100 -0.073 0.000 0.755 447 G HN 0.252 nan 8.290 nan 0.000 0.507 448 L N -0.144 121.026 121.223 -0.089 0.000 2.395 448 L HA 0.271 4.611 4.340 0.000 0.000 0.218 448 L C 2.069 178.906 176.870 -0.054 0.000 1.130 448 L CA 1.207 56.000 54.840 -0.077 0.000 0.826 448 L CB -0.404 41.582 42.059 -0.122 0.000 0.941 448 L HN 0.422 nan 8.230 nan 0.000 0.451 449 K N 0.000 120.369 120.400 -0.051 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 449 K CB 0.000 32.506 32.500 0.010 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543