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 3iox_1_A DATA FIRST_RESID 386 DATA SEQUENCE AANEADYQAK LTAYQTELAR VQKANADAKA AYEAAVAANN AANAALTAEN DATA SEQUENCE TAIKKRNADA KADYEAKLAK YQADLAKYQK DLADYPVKLK AYEDEQTSIK DATA SEQUENCE AALAELEKHK NEDGNLTEPS AQNLVYDLEP NANLSLTTDG KFLKASAVDD DATA SEQUENCE AFSKSTSKAK YDQKILQLDD LDITNLEQSN DVASSMELYG NFGDKAGWST DATA SEQUENCE TVSNNSQVKW GSVLLERGQS ATATYTNLQN SYYNGKKISK IVYKYTVDPK DATA SEQUENCE SKFQGQKVWL GIFTDPTLGV FASAYTGQVE KNTSIFIKNE FTFYDEDGKP DATA SEQUENCE INFDNALLSV ASLNREHNSI EMAKDYSGKF VKISGSSIGE KNGMIYATDT DATA SEQUENCE LNFKQGEGGS RWTMYKNSQA GSGWDSSDAP NSWYGAGAIK MSGPNNYVTV DATA SEQUENCE GATSATNVMP VSDMPVVPGK DNTDGKKPNI WYSLNGKIRA VNVPKVTKEK DATA SEQUENCE PTPPVKPTAP TKPTYETEKP LKPAPVAPNY EKEPTPPTR 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 386 A HA 0.000 nan 4.320 nan 0.000 0.244 386 A C 0.000 177.600 177.584 0.026 0.000 1.274 386 A CA 0.000 52.049 52.037 0.020 0.000 0.836 386 A CB 0.000 19.009 19.000 0.016 0.000 0.831 387 A N 1.043 123.877 122.820 0.022 0.000 1.930 387 A HA -0.115 4.177 4.320 -0.046 0.000 0.217 387 A C 1.621 179.226 177.584 0.035 0.000 1.175 387 A CA 1.940 53.992 52.037 0.025 0.000 0.627 387 A CB -0.910 18.101 19.000 0.018 0.000 0.815 387 A HN 0.700 nan 8.150 nan 0.000 0.443 388 N N -0.878 117.843 118.700 0.034 0.000 2.142 388 N HA -0.158 4.555 4.740 -0.046 0.000 0.186 388 N C 1.834 177.393 175.510 0.082 0.000 1.023 388 N CA 1.145 54.223 53.050 0.046 0.000 0.852 388 N CB -0.111 38.389 38.487 0.023 0.000 0.998 388 N HN 0.511 nan 8.380 nan 0.000 0.424 389 E N 1.633 121.876 120.200 0.072 0.000 2.077 389 E HA -0.072 4.251 4.350 -0.046 0.000 0.193 389 E C 1.856 178.535 176.600 0.131 0.000 0.989 389 E CA 1.308 57.776 56.400 0.113 0.000 0.800 389 E CB -0.257 29.486 29.700 0.072 0.000 0.746 389 E HN 0.328 nan 8.360 nan 0.000 0.452 390 A N 0.869 123.736 122.820 0.077 0.000 1.933 390 A HA -0.206 4.086 4.320 -0.046 0.000 0.218 390 A C 2.165 179.779 177.584 0.050 0.000 1.175 390 A CA 1.843 53.912 52.037 0.053 0.000 0.628 390 A CB -0.802 18.218 19.000 0.034 0.000 0.814 390 A HN 0.438 nan 8.150 nan 0.000 0.444 391 D N -1.654 118.784 120.400 0.065 0.000 2.117 391 D HA -0.199 4.413 4.640 -0.046 0.000 0.198 391 D C 1.728 178.073 176.300 0.075 0.000 0.982 391 D CA 1.541 55.576 54.000 0.058 0.000 0.828 391 D CB -0.218 40.619 40.800 0.061 0.000 0.967 391 D HN 0.499 nan 8.370 nan 0.000 0.464 392 Y N 1.391 121.694 120.300 0.005 0.000 2.145 392 Y HA -0.164 4.359 4.550 -0.046 0.000 0.286 392 Y C 2.351 178.258 175.900 0.013 0.000 1.145 392 Y CA 1.639 59.741 58.100 0.004 0.000 1.148 392 Y CB -0.408 38.052 38.460 -0.001 0.000 0.981 392 Y HN -0.074 nan 8.280 nan 0.000 0.507 393 Q N 0.277 119.981 119.800 -0.161 0.000 2.170 393 Q HA -0.130 4.183 4.340 -0.046 0.000 0.203 393 Q C 2.528 178.422 176.000 -0.177 0.000 0.976 393 Q CA 1.357 57.026 55.803 -0.223 0.000 0.858 393 Q CB -0.861 27.850 28.738 -0.045 0.000 0.907 393 Q HN 0.635 nan 8.270 nan 0.000 0.433 394 A N 1.319 124.079 122.820 -0.100 0.000 1.902 394 A HA -0.190 4.103 4.320 -0.046 0.000 0.217 394 A C 2.088 179.626 177.584 -0.076 0.000 1.181 394 A CA 1.555 53.554 52.037 -0.062 0.000 0.623 394 A CB -0.299 18.686 19.000 -0.025 0.000 0.818 394 A HN 0.266 nan 8.150 nan 0.000 0.443 395 K N -0.950 119.388 120.400 -0.104 0.000 2.097 395 K HA -0.055 4.238 4.320 -0.046 0.000 0.205 395 K C 1.893 178.437 176.600 -0.094 0.000 1.050 395 K CA 1.153 57.393 56.287 -0.078 0.000 0.938 395 K CB -0.306 32.160 32.500 -0.057 0.000 0.718 395 K HN 0.381 nan 8.250 nan 0.000 0.442 396 L N 1.295 122.362 121.223 -0.260 0.000 2.017 396 L HA -0.160 4.153 4.340 -0.046 0.000 0.208 396 L C 2.011 178.868 176.870 -0.021 0.000 1.073 396 L CA 1.958 56.685 54.840 -0.188 0.000 0.745 396 L CB -0.801 41.007 42.059 -0.418 0.000 0.894 396 L HN 0.074 nan 8.230 nan 0.000 0.432 397 T N -0.048 114.466 114.554 -0.066 0.000 2.746 397 T HA -0.170 4.153 4.350 -0.046 0.000 0.267 397 T C 1.903 176.590 174.700 -0.022 0.000 1.039 397 T CA 1.408 63.486 62.100 -0.037 0.000 1.142 397 T CB -0.563 68.280 68.868 -0.042 0.000 0.866 397 T HN 0.534 nan 8.240 nan 0.000 0.444 398 A N 0.789 123.604 122.820 -0.007 0.000 1.877 398 A HA -0.126 4.167 4.320 -0.046 0.000 0.216 398 A C 2.104 179.703 177.584 0.025 0.000 1.186 398 A CA 1.846 53.886 52.037 0.006 0.000 0.620 398 A CB -1.099 17.911 19.000 0.016 0.000 0.822 398 A HN 0.618 nan 8.150 nan 0.000 0.443 399 Y N 0.818 121.088 120.300 -0.050 0.000 2.128 399 Y HA -0.264 4.259 4.550 -0.046 0.000 0.284 399 Y C 2.418 178.300 175.900 -0.029 0.000 1.154 399 Y CA 2.328 60.406 58.100 -0.036 0.000 1.149 399 Y CB -0.652 37.783 38.460 -0.042 0.000 0.976 399 Y HN 0.464 nan 8.280 nan 0.000 0.505 400 Q N -0.817 118.796 119.800 -0.311 0.000 2.170 400 Q HA -0.150 4.163 4.340 -0.046 0.000 0.203 400 Q C 2.099 177.945 176.000 -0.258 0.000 0.976 400 Q CA 2.009 57.586 55.803 -0.376 0.000 0.858 400 Q CB -0.275 28.380 28.738 -0.138 0.000 0.907 400 Q HN 0.459 nan 8.270 nan 0.000 0.433 401 T N 0.702 115.162 114.554 -0.156 0.000 2.857 401 T HA -0.148 4.174 4.350 -0.046 0.000 0.266 401 T C 1.650 176.282 174.700 -0.113 0.000 1.048 401 T CA 1.437 63.474 62.100 -0.106 0.000 1.139 401 T CB -0.091 68.741 68.868 -0.061 0.000 0.874 401 T HN 0.240 nan 8.240 nan 0.000 0.455 402 E N 1.118 121.242 120.200 -0.127 0.000 2.072 402 E HA -0.066 4.257 4.350 -0.046 0.000 0.191 402 E C 1.978 178.496 176.600 -0.137 0.000 0.985 402 E CA 0.679 57.021 56.400 -0.097 0.000 0.801 402 E CB -0.584 29.085 29.700 -0.050 0.000 0.750 402 E HN 0.313 nan 8.360 nan 0.000 0.452 403 L N 0.427 121.489 121.223 -0.269 0.000 1.989 403 L HA -0.093 4.219 4.340 -0.046 0.000 0.211 403 L C 2.259 179.040 176.870 -0.148 0.000 1.071 403 L CA 2.453 57.139 54.840 -0.257 0.000 0.749 403 L CB -1.101 40.684 42.059 -0.457 0.000 0.890 403 L HN 0.190 nan 8.230 nan 0.000 0.431 404 A N -0.583 122.151 122.820 -0.143 0.000 1.940 404 A HA -0.261 4.031 4.320 -0.046 0.000 0.219 404 A C 2.534 180.084 177.584 -0.057 0.000 1.176 404 A CA 1.872 53.857 52.037 -0.087 0.000 0.631 404 A CB -0.694 18.258 19.000 -0.080 0.000 0.814 404 A HN 0.541 nan 8.150 nan 0.000 0.446 405 R N -0.336 120.130 120.500 -0.057 0.000 2.070 405 R HA -0.099 4.214 4.340 -0.046 0.000 0.233 405 R C 1.962 178.251 176.300 -0.018 0.000 1.137 405 R CA 1.876 57.957 56.100 -0.032 0.000 0.945 405 R CB -0.474 29.808 30.300 -0.030 0.000 0.845 405 R HN 0.297 nan 8.270 nan 0.000 0.430 406 V N 1.376 121.277 119.914 -0.022 0.000 2.332 406 V HA -0.281 3.812 4.120 -0.046 0.000 0.248 406 V C 2.412 178.512 176.094 0.009 0.000 1.055 406 V CA 1.977 64.277 62.300 0.001 0.000 1.038 406 V CB -0.571 31.251 31.823 -0.001 0.000 0.651 406 V HN 0.458 nan 8.190 nan 0.000 0.450 407 Q N -0.313 119.479 119.800 -0.014 0.000 2.050 407 Q HA -0.262 4.051 4.340 -0.046 0.000 0.202 407 Q C 2.438 178.440 176.000 0.003 0.000 0.980 407 Q CA 1.990 57.785 55.803 -0.013 0.000 0.840 407 Q CB -0.229 28.489 28.738 -0.032 0.000 0.898 407 Q HN 0.598 nan 8.270 nan 0.000 0.424 408 K N 0.260 120.660 120.400 0.000 0.000 2.057 408 K HA -0.127 4.166 4.320 -0.046 0.000 0.206 408 K C 2.049 178.667 176.600 0.029 0.000 1.050 408 K CA 1.057 57.349 56.287 0.010 0.000 0.935 408 K CB -0.136 32.365 32.500 0.001 0.000 0.715 408 K HN 0.159 nan 8.250 nan 0.000 0.439 409 A N 1.901 124.740 122.820 0.031 0.000 1.883 409 A HA -0.209 4.084 4.320 -0.046 0.000 0.217 409 A C 1.801 179.440 177.584 0.092 0.000 1.186 409 A CA 1.919 53.984 52.037 0.046 0.000 0.624 409 A CB -0.702 18.319 19.000 0.036 0.000 0.822 409 A HN 0.421 nan 8.150 nan 0.000 0.444 410 N N 0.282 119.059 118.700 0.129 0.000 2.244 410 N HA -0.055 4.657 4.740 -0.046 0.000 0.183 410 N C 1.816 177.462 175.510 0.227 0.000 1.016 410 N CA 1.377 54.592 53.050 0.274 0.000 0.866 410 N CB -0.545 38.063 38.487 0.202 0.000 0.980 410 N HN 0.495 nan 8.380 nan 0.000 0.430 411 A N 1.365 124.247 122.820 0.105 0.000 1.898 411 A HA -0.129 4.163 4.320 -0.046 0.000 0.216 411 A C 1.808 179.452 177.584 0.100 0.000 1.181 411 A CA 1.421 53.505 52.037 0.078 0.000 0.620 411 A CB -0.307 18.715 19.000 0.036 0.000 0.819 411 A HN 0.114 nan 8.150 nan 0.000 0.442 412 D N 0.181 120.632 120.400 0.085 0.000 2.117 412 D HA -0.051 4.561 4.640 -0.046 0.000 0.198 412 D C 2.268 178.622 176.300 0.091 0.000 0.982 412 D CA 1.451 55.493 54.000 0.070 0.000 0.828 412 D CB -0.430 40.397 40.800 0.045 0.000 0.967 412 D HN 0.416 nan 8.370 nan 0.000 0.464 413 A N 1.328 124.216 122.820 0.113 0.000 1.883 413 A HA -0.229 4.064 4.320 -0.046 0.000 0.217 413 A C 2.114 179.802 177.584 0.174 0.000 1.186 413 A CA 1.823 53.907 52.037 0.078 0.000 0.624 413 A CB -0.519 18.464 19.000 -0.029 0.000 0.822 413 A HN 0.154 nan 8.150 nan 0.000 0.444 414 K N -0.404 120.201 120.400 0.341 0.000 2.057 414 K HA -0.095 4.197 4.320 -0.046 0.000 0.207 414 K C 2.140 178.884 176.600 0.240 0.000 1.049 414 K CA 1.223 57.733 56.287 0.372 0.000 0.931 414 K CB -0.324 32.342 32.500 0.275 0.000 0.714 414 K HN 0.376 nan 8.250 nan 0.000 0.440 415 A N 0.928 123.839 122.820 0.152 0.000 1.933 415 A HA -0.085 4.208 4.320 -0.046 0.000 0.218 415 A C 2.278 179.912 177.584 0.082 0.000 1.175 415 A CA 1.786 53.879 52.037 0.093 0.000 0.628 415 A CB -0.672 18.366 19.000 0.063 0.000 0.814 415 A HN 0.477 nan 8.150 nan 0.000 0.444 416 A N -1.662 121.215 122.820 0.095 0.000 1.930 416 A HA -0.057 4.236 4.320 -0.046 0.000 0.217 416 A C 2.115 179.762 177.584 0.106 0.000 1.175 416 A CA 1.571 53.653 52.037 0.076 0.000 0.627 416 A CB -0.700 18.337 19.000 0.061 0.000 0.815 416 A HN 0.715 nan 8.150 nan 0.000 0.443 417 Y N 1.023 121.334 120.300 0.018 0.000 2.242 417 Y HA -0.107 4.415 4.550 -0.046 0.000 0.291 417 Y C 2.080 177.996 175.900 0.026 0.000 1.137 417 Y CA 1.858 59.968 58.100 0.018 0.000 1.181 417 Y CB -0.284 38.199 38.460 0.037 0.000 0.989 417 Y HN 0.486 nan 8.280 nan 0.000 0.527 418 E N -0.147 120.011 120.200 -0.070 0.000 2.150 418 E HA -0.144 4.178 4.350 -0.046 0.000 0.193 418 E C 2.322 178.842 176.600 -0.134 0.000 0.985 418 E CA 0.863 57.169 56.400 -0.157 0.000 0.814 418 E CB -0.242 29.440 29.700 -0.030 0.000 0.752 418 E HN 0.544 nan 8.360 nan 0.000 0.466 419 A N 1.472 124.252 122.820 -0.066 0.000 1.930 419 A HA -0.027 4.266 4.320 -0.046 0.000 0.217 419 A C 2.361 179.904 177.584 -0.068 0.000 1.175 419 A CA 1.453 53.461 52.037 -0.049 0.000 0.627 419 A CB -0.408 18.583 19.000 -0.015 0.000 0.815 419 A HN 0.276 nan 8.150 nan 0.000 0.443 420 A N -0.646 122.123 122.820 -0.084 0.000 1.929 420 A HA 0.091 4.383 4.320 -0.046 0.000 0.216 420 A C 2.170 179.674 177.584 -0.135 0.000 1.176 420 A CA 1.527 53.518 52.037 -0.077 0.000 0.628 420 A CB -0.711 18.273 19.000 -0.026 0.000 0.816 420 A HN 0.328 nan 8.150 nan 0.000 0.444 421 V N -0.121 119.636 119.914 -0.261 0.000 2.358 421 V HA -0.218 3.875 4.120 -0.046 0.000 0.246 421 V C 3.036 179.043 176.094 -0.144 0.000 1.047 421 V CA 1.832 63.972 62.300 -0.265 0.000 1.035 421 V CB -1.104 30.462 31.823 -0.428 0.000 0.658 421 V HN 0.596 nan 8.190 nan 0.000 0.452 422 A N 0.050 122.798 122.820 -0.120 0.000 1.902 422 A HA -0.099 4.194 4.320 -0.046 0.000 0.217 422 A C 2.421 179.973 177.584 -0.054 0.000 1.181 422 A CA 2.009 54.003 52.037 -0.073 0.000 0.623 422 A CB -0.776 18.189 19.000 -0.058 0.000 0.818 422 A HN 0.557 nan 8.150 nan 0.000 0.443 423 A N 0.113 122.902 122.820 -0.052 0.000 1.933 423 A HA -0.209 4.083 4.320 -0.046 0.000 0.218 423 A C 1.953 179.518 177.584 -0.032 0.000 1.175 423 A CA 2.105 54.121 52.037 -0.035 0.000 0.628 423 A CB -0.719 18.264 19.000 -0.029 0.000 0.814 423 A HN 0.634 nan 8.150 nan 0.000 0.444 424 N N 0.243 118.918 118.700 -0.042 0.000 2.216 424 N HA -0.128 4.585 4.740 -0.046 0.000 0.183 424 N C 1.476 176.969 175.510 -0.028 0.000 1.017 424 N CA 1.645 54.676 53.050 -0.032 0.000 0.861 424 N CB -0.253 38.212 38.487 -0.036 0.000 0.986 424 N HN 0.438 nan 8.380 nan 0.000 0.428 425 N N 0.370 119.048 118.700 -0.037 0.000 2.188 425 N HA -0.070 4.642 4.740 -0.046 0.000 0.184 425 N C 1.533 177.030 175.510 -0.022 0.000 1.018 425 N CA 1.199 54.231 53.050 -0.029 0.000 0.858 425 N CB -0.587 37.879 38.487 -0.035 0.000 0.989 425 N HN 0.361 nan 8.380 nan 0.000 0.426 426 A N 1.173 123.979 122.820 -0.023 0.000 1.902 426 A HA 0.041 4.333 4.320 -0.046 0.000 0.217 426 A C 2.396 179.972 177.584 -0.013 0.000 1.181 426 A CA 1.874 53.901 52.037 -0.017 0.000 0.623 426 A CB -0.811 18.178 19.000 -0.018 0.000 0.818 426 A HN 0.309 nan 8.150 nan 0.000 0.443 427 A N 0.237 123.049 122.820 -0.014 0.000 1.877 427 A HA -0.201 4.091 4.320 -0.046 0.000 0.216 427 A C 1.908 179.487 177.584 -0.009 0.000 1.186 427 A CA 1.848 53.879 52.037 -0.010 0.000 0.620 427 A CB -0.596 18.398 19.000 -0.010 0.000 0.822 427 A HN 0.531 nan 8.150 nan 0.000 0.443 428 N N 0.090 118.784 118.700 -0.010 0.000 2.331 428 N HA 0.008 4.720 4.740 -0.046 0.000 0.180 428 N C 1.775 177.281 175.510 -0.007 0.000 1.019 428 N CA 1.220 54.266 53.050 -0.007 0.000 0.881 428 N CB -0.433 38.050 38.487 -0.007 0.000 0.972 428 N HN 0.477 nan 8.380 nan 0.000 0.435 429 A N 0.891 123.706 122.820 -0.008 0.000 1.898 429 A HA 0.084 4.376 4.320 -0.046 0.000 0.216 429 A C 2.323 179.903 177.584 -0.006 0.000 1.181 429 A CA 1.710 53.743 52.037 -0.007 0.000 0.620 429 A CB -0.684 18.311 19.000 -0.008 0.000 0.819 429 A HN 0.278 nan 8.150 nan 0.000 0.442 430 A N -0.381 122.435 122.820 -0.006 0.000 1.930 430 A HA 0.049 4.342 4.320 -0.046 0.000 0.217 430 A C 2.154 179.736 177.584 -0.003 0.000 1.175 430 A CA 1.318 53.352 52.037 -0.004 0.000 0.627 430 A CB -0.538 18.459 19.000 -0.005 0.000 0.815 430 A HN 0.450 nan 8.150 nan 0.000 0.443 431 L N -0.736 120.484 121.223 -0.004 0.000 2.056 431 L HA -0.149 4.164 4.340 -0.046 0.000 0.207 431 L C 2.773 179.641 176.870 -0.003 0.000 1.078 431 L CA 1.735 56.574 54.840 -0.003 0.000 0.749 431 L CB -0.788 41.270 42.059 -0.003 0.000 0.901 431 L HN 0.341 nan 8.230 nan 0.000 0.433 432 T N -0.207 114.345 114.554 -0.003 0.000 2.777 432 T HA -0.137 4.186 4.350 -0.046 0.000 0.266 432 T C 1.992 176.690 174.700 -0.003 0.000 1.040 432 T CA 1.292 63.391 62.100 -0.003 0.000 1.141 432 T CB -0.198 68.668 68.868 -0.003 0.000 0.868 432 T HN 0.432 nan 8.240 nan 0.000 0.444 433 A N 1.355 124.174 122.820 -0.002 0.000 1.898 433 A HA -0.084 4.209 4.320 -0.046 0.000 0.216 433 A C 2.204 179.788 177.584 -0.001 0.000 1.181 433 A CA 1.857 53.893 52.037 -0.002 0.000 0.620 433 A CB -0.526 18.473 19.000 -0.002 0.000 0.819 433 A HN 0.450 nan 8.150 nan 0.000 0.442 434 E N 0.686 120.885 120.200 -0.001 0.000 2.106 434 E HA -0.137 4.186 4.350 -0.046 0.000 0.192 434 E C 1.715 178.316 176.600 0.001 0.000 0.984 434 E CA 1.447 57.847 56.400 0.001 0.000 0.806 434 E CB -0.268 29.433 29.700 0.001 0.000 0.750 434 E HN 0.538 nan 8.360 nan 0.000 0.458 435 N N -0.461 118.239 118.700 -0.001 0.000 2.166 435 N HA -0.097 4.615 4.740 -0.046 0.000 0.186 435 N C 1.627 177.135 175.510 -0.003 0.000 1.019 435 N CA 1.715 54.764 53.050 -0.003 0.000 0.856 435 N CB -0.596 37.889 38.487 -0.004 0.000 0.993 435 N HN 0.200 nan 8.380 nan 0.000 0.426 436 T N 0.958 115.511 114.554 -0.002 0.000 2.746 436 T HA -0.033 4.290 4.350 -0.046 0.000 0.267 436 T C 1.957 176.657 174.700 0.000 0.000 1.039 436 T CA 1.312 63.410 62.100 -0.002 0.000 1.142 436 T CB -0.288 68.579 68.868 -0.001 0.000 0.866 436 T HN 0.325 nan 8.240 nan 0.000 0.444 437 A N 1.039 123.860 122.820 0.002 0.000 1.902 437 A HA -0.017 4.276 4.320 -0.046 0.000 0.217 437 A C 2.269 179.859 177.584 0.009 0.000 1.181 437 A CA 1.192 53.232 52.037 0.006 0.000 0.623 437 A CB -0.763 18.240 19.000 0.006 0.000 0.818 437 A HN 0.521 nan 8.150 nan 0.000 0.443 438 I N -0.619 119.955 120.570 0.007 0.000 2.226 438 I HA -0.272 3.871 4.170 -0.046 0.000 0.245 438 I C 2.500 178.622 176.117 0.007 0.000 1.100 438 I CA 1.548 62.855 61.300 0.011 0.000 1.374 438 I CB -0.250 37.754 38.000 0.008 0.000 1.057 438 I HN 0.286 nan 8.210 nan 0.000 0.413 439 K N 0.673 121.071 120.400 -0.004 0.000 2.063 439 K HA -0.250 4.043 4.320 -0.046 0.000 0.208 439 K C 2.195 178.792 176.600 -0.006 0.000 1.048 439 K CA 1.446 57.723 56.287 -0.016 0.000 0.928 439 K CB -0.137 32.352 32.500 -0.018 0.000 0.713 439 K HN 0.215 nan 8.250 nan 0.000 0.442 440 K N 1.084 121.486 120.400 0.004 0.000 2.057 440 K HA -0.124 4.168 4.320 -0.046 0.000 0.206 440 K C 2.076 178.691 176.600 0.025 0.000 1.050 440 K CA 1.146 57.440 56.287 0.012 0.000 0.935 440 K CB 0.088 32.595 32.500 0.011 0.000 0.715 440 K HN 0.024 nan 8.250 nan 0.000 0.439 441 R N 0.357 120.875 120.500 0.030 0.000 2.096 441 R HA -0.066 4.247 4.340 -0.046 0.000 0.235 441 R C 2.040 178.388 176.300 0.081 0.000 1.127 441 R CA 1.389 57.517 56.100 0.047 0.000 0.968 441 R CB -0.323 30.002 30.300 0.041 0.000 0.861 441 R HN 0.294 nan 8.270 nan 0.000 0.440 442 N N 0.902 119.650 118.700 0.079 0.000 2.142 442 N HA -0.122 4.591 4.740 -0.046 0.000 0.186 442 N C 1.702 177.273 175.510 0.101 0.000 1.023 442 N CA 1.472 54.597 53.050 0.126 0.000 0.852 442 N CB -0.387 38.082 38.487 -0.030 0.000 0.998 442 N HN 0.191 nan 8.380 nan 0.000 0.424 443 A N 1.572 124.414 122.820 0.036 0.000 1.883 443 A HA -0.166 4.127 4.320 -0.046 0.000 0.217 443 A C 1.817 179.446 177.584 0.076 0.000 1.186 443 A CA 1.717 53.775 52.037 0.036 0.000 0.624 443 A CB -0.506 18.503 19.000 0.015 0.000 0.822 443 A HN 0.171 nan 8.150 nan 0.000 0.444 444 D N 0.053 120.496 120.400 0.071 0.000 2.117 444 D HA -0.065 4.548 4.640 -0.046 0.000 0.197 444 D C 2.278 178.638 176.300 0.099 0.000 0.987 444 D CA 1.474 55.517 54.000 0.072 0.000 0.829 444 D CB -0.466 40.365 40.800 0.052 0.000 0.961 444 D HN 0.431 nan 8.370 nan 0.000 0.460 445 A N 1.395 124.291 122.820 0.126 0.000 1.883 445 A HA -0.239 4.054 4.320 -0.046 0.000 0.217 445 A C 2.119 179.818 177.584 0.190 0.000 1.186 445 A CA 1.934 54.049 52.037 0.129 0.000 0.624 445 A CB -0.546 18.534 19.000 0.133 0.000 0.822 445 A HN 0.170 nan 8.150 nan 0.000 0.444 446 K N -0.432 120.146 120.400 0.297 0.000 2.057 446 K HA -0.087 4.205 4.320 -0.046 0.000 0.207 446 K C 2.165 178.902 176.600 0.229 0.000 1.049 446 K CA 1.248 57.727 56.287 0.319 0.000 0.931 446 K CB -0.336 32.319 32.500 0.259 0.000 0.714 446 K HN 0.367 nan 8.250 nan 0.000 0.440 447 A N 1.670 124.581 122.820 0.152 0.000 1.877 447 A HA -0.188 4.105 4.320 -0.046 0.000 0.216 447 A C 1.728 179.374 177.584 0.103 0.000 1.186 447 A CA 1.925 54.026 52.037 0.107 0.000 0.620 447 A CB -0.548 18.497 19.000 0.074 0.000 0.822 447 A HN 0.407 nan 8.150 nan 0.000 0.443 448 D N -1.595 118.871 120.400 0.111 0.000 2.117 448 D HA -0.164 4.449 4.640 -0.046 0.000 0.197 448 D C 1.719 178.093 176.300 0.124 0.000 0.987 448 D CA 1.611 55.667 54.000 0.095 0.000 0.829 448 D CB -0.407 40.443 40.800 0.083 0.000 0.961 448 D HN 0.568 nan 8.370 nan 0.000 0.460 449 Y N 2.203 122.514 120.300 0.018 0.000 2.145 449 Y HA -0.182 4.340 4.550 -0.046 0.000 0.286 449 Y C 2.119 178.034 175.900 0.024 0.000 1.145 449 Y CA 1.583 59.686 58.100 0.006 0.000 1.148 449 Y CB -0.179 38.280 38.460 -0.002 0.000 0.981 449 Y HN -0.027 nan 8.280 nan 0.000 0.507 450 E N -0.267 119.946 120.200 0.022 0.000 2.110 450 E HA -0.182 4.141 4.350 -0.046 0.000 0.193 450 E C 2.349 178.911 176.600 -0.063 0.000 0.988 450 E CA 0.877 57.235 56.400 -0.069 0.000 0.804 450 E CB -0.320 29.399 29.700 0.033 0.000 0.745 450 E HN 0.556 nan 8.360 nan 0.000 0.458 451 A N 1.800 124.612 122.820 -0.013 0.000 1.933 451 A HA -0.215 4.078 4.320 -0.046 0.000 0.218 451 A C 1.953 179.525 177.584 -0.019 0.000 1.175 451 A CA 1.425 53.459 52.037 -0.004 0.000 0.628 451 A CB -0.227 18.783 19.000 0.017 0.000 0.814 451 A HN 0.056 nan 8.150 nan 0.000 0.444 452 K N -0.362 120.013 120.400 -0.042 0.000 2.062 452 K HA 0.081 4.374 4.320 -0.046 0.000 0.205 452 K C 1.775 178.343 176.600 -0.052 0.000 1.051 452 K CA 1.080 57.341 56.287 -0.042 0.000 0.941 452 K CB -0.328 32.145 32.500 -0.045 0.000 0.719 452 K HN 0.418 nan 8.250 nan 0.000 0.440 453 L N 0.730 121.857 121.223 -0.160 0.000 2.131 453 L HA -0.189 4.124 4.340 -0.046 0.000 0.210 453 L C 2.546 179.422 176.870 0.009 0.000 1.092 453 L CA 0.920 55.702 54.840 -0.097 0.000 0.759 453 L CB -0.550 41.358 42.059 -0.252 0.000 0.903 453 L HN 0.236 nan 8.230 nan 0.000 0.435 454 A N 0.228 123.037 122.820 -0.018 0.000 1.898 454 A HA -0.201 4.091 4.320 -0.046 0.000 0.216 454 A C 2.324 179.916 177.584 0.012 0.000 1.181 454 A CA 1.541 53.576 52.037 -0.004 0.000 0.620 454 A CB -0.256 18.740 19.000 -0.006 0.000 0.819 454 A HN 0.317 nan 8.150 nan 0.000 0.442 455 K N -1.760 118.657 120.400 0.029 0.000 2.057 455 K HA -0.122 4.171 4.320 -0.046 0.000 0.206 455 K C 2.024 178.665 176.600 0.069 0.000 1.050 455 K CA 1.538 57.849 56.287 0.040 0.000 0.935 455 K CB -0.381 32.145 32.500 0.043 0.000 0.715 455 K HN 0.580 nan 8.250 nan 0.000 0.439 456 Y N 2.400 122.676 120.300 -0.040 0.000 2.181 456 Y HA -0.258 4.265 4.550 -0.046 0.000 0.288 456 Y C 2.498 178.384 175.900 -0.023 0.000 1.146 456 Y CA 1.596 59.674 58.100 -0.037 0.000 1.164 456 Y CB -0.372 38.053 38.460 -0.058 0.000 0.982 456 Y HN 0.091 nan 8.280 nan 0.000 0.515 457 Q N -0.018 119.699 119.800 -0.137 0.000 2.112 457 Q HA -0.238 4.074 4.340 -0.046 0.000 0.206 457 Q C 2.324 178.219 176.000 -0.175 0.000 0.987 457 Q CA 1.914 57.590 55.803 -0.212 0.000 0.858 457 Q CB -0.385 28.308 28.738 -0.075 0.000 0.905 457 Q HN 0.608 nan 8.270 nan 0.000 0.420 458 A N 0.879 123.643 122.820 -0.093 0.000 1.898 458 A HA -0.200 4.093 4.320 -0.046 0.000 0.216 458 A C 1.718 179.265 177.584 -0.061 0.000 1.181 458 A CA 1.692 53.695 52.037 -0.057 0.000 0.620 458 A CB -0.545 18.442 19.000 -0.021 0.000 0.819 458 A HN 0.453 nan 8.150 nan 0.000 0.442 459 D N -0.415 119.943 120.400 -0.070 0.000 2.117 459 D HA -0.126 4.487 4.640 -0.046 0.000 0.197 459 D C 1.856 178.115 176.300 -0.067 0.000 0.987 459 D CA 1.268 55.244 54.000 -0.040 0.000 0.829 459 D CB -0.320 40.480 40.800 0.002 0.000 0.961 459 D HN 0.341 nan 8.370 nan 0.000 0.460 460 L N 1.070 122.148 121.223 -0.242 0.000 2.056 460 L HA -0.048 4.265 4.340 -0.046 0.000 0.207 460 L C 2.200 179.049 176.870 -0.036 0.000 1.078 460 L CA 1.612 56.325 54.840 -0.210 0.000 0.749 460 L CB -0.708 41.016 42.059 -0.557 0.000 0.901 460 L HN -0.055 nan 8.230 nan 0.000 0.433 461 A N -0.649 122.124 122.820 -0.078 0.000 1.940 461 A HA -0.279 4.014 4.320 -0.046 0.000 0.219 461 A C 2.463 180.041 177.584 -0.009 0.000 1.176 461 A CA 2.051 54.065 52.037 -0.038 0.000 0.631 461 A CB -0.619 18.354 19.000 -0.044 0.000 0.814 461 A HN 0.502 nan 8.150 nan 0.000 0.446 462 K N -1.758 118.646 120.400 0.008 0.000 2.057 462 K HA -0.190 4.102 4.320 -0.046 0.000 0.206 462 K C 1.957 178.586 176.600 0.047 0.000 1.050 462 K CA 1.602 57.904 56.287 0.025 0.000 0.935 462 K CB -0.392 32.129 32.500 0.035 0.000 0.715 462 K HN 0.527 nan 8.250 nan 0.000 0.439 463 Y N 1.805 122.085 120.300 -0.035 0.000 2.097 463 Y HA -0.254 4.268 4.550 -0.046 0.000 0.282 463 Y C 2.046 177.936 175.900 -0.016 0.000 1.152 463 Y CA 1.965 60.052 58.100 -0.022 0.000 1.136 463 Y CB -0.391 38.051 38.460 -0.031 0.000 0.975 463 Y HN 0.169 nan 8.280 nan 0.000 0.498 464 Q N -0.256 119.408 119.800 -0.227 0.000 2.226 464 Q HA -0.211 4.102 4.340 -0.046 0.000 0.204 464 Q C 2.147 178.023 176.000 -0.207 0.000 0.975 464 Q CA 1.737 57.362 55.803 -0.297 0.000 0.866 464 Q CB -0.124 28.564 28.738 -0.084 0.000 0.915 464 Q HN 0.282 nan 8.270 nan 0.000 0.440 465 K N 0.953 121.280 120.400 -0.122 0.000 2.007 465 K HA -0.138 4.155 4.320 -0.046 0.000 0.206 465 K C 1.292 177.846 176.600 -0.076 0.000 1.047 465 K CA 1.696 57.938 56.287 -0.073 0.000 0.937 465 K CB -0.109 32.370 32.500 -0.035 0.000 0.718 465 K HN 0.068 nan 8.250 nan 0.000 0.438 466 D N 0.386 120.738 120.400 -0.081 0.000 2.144 466 D HA -0.160 4.452 4.640 -0.046 0.000 0.199 466 D C 1.830 178.092 176.300 -0.064 0.000 0.984 466 D CA 0.897 54.872 54.000 -0.043 0.000 0.834 466 D CB -0.217 40.578 40.800 -0.010 0.000 0.955 466 D HN 0.152 nan 8.370 nan 0.000 0.465 467 L N 0.933 122.025 121.223 -0.218 0.000 2.046 467 L HA -0.073 4.240 4.340 -0.046 0.000 0.208 467 L C 2.144 178.967 176.870 -0.078 0.000 1.077 467 L CA 1.622 56.326 54.840 -0.226 0.000 0.747 467 L CB -0.636 41.133 42.059 -0.484 0.000 0.896 467 L HN -0.026 nan 8.230 nan 0.000 0.432 468 A N -1.238 121.532 122.820 -0.083 0.000 1.969 468 A HA -0.159 4.133 4.320 -0.046 0.000 0.218 468 A C 1.897 179.486 177.584 0.008 0.000 1.169 468 A CA 1.688 53.706 52.037 -0.031 0.000 0.635 468 A CB -0.573 18.403 19.000 -0.041 0.000 0.810 468 A HN 0.523 nan 8.150 nan 0.000 0.445 469 D N -2.017 118.390 120.400 0.012 0.000 2.323 469 D HA -0.051 4.562 4.640 -0.046 0.000 0.209 469 D C 1.437 177.758 176.300 0.035 0.000 0.973 469 D CA 0.604 54.614 54.000 0.017 0.000 0.874 469 D CB -0.326 40.479 40.800 0.008 0.000 0.930 469 D HN 0.573 nan 8.370 nan 0.000 0.521 470 Y N 2.275 122.551 120.300 -0.040 0.000 2.030 470 Y HA -0.228 4.295 4.550 -0.045 0.000 0.272 470 Y C -0.863 175.028 175.900 -0.013 0.000 1.185 470 Y CA 2.100 60.182 58.100 -0.029 0.000 1.120 470 Y CB -1.305 37.133 38.460 -0.036 0.000 0.955 470 Y HN 0.032 nan 8.280 nan 0.000 0.495 471 P HA -0.197 nan 4.420 nan 0.000 0.216 471 P C 1.895 179.126 177.300 -0.115 0.000 1.150 471 P CA 2.218 65.279 63.100 -0.064 0.000 0.837 471 P CB -0.077 31.653 31.700 0.050 0.000 0.786 472 V N 0.105 119.973 119.914 -0.076 0.000 2.343 472 V HA -0.246 3.846 4.120 -0.046 0.000 0.247 472 V C 2.186 178.227 176.094 -0.089 0.000 1.051 472 V CA 1.832 64.094 62.300 -0.063 0.000 1.036 472 V CB -1.061 30.741 31.823 -0.036 0.000 0.654 472 V HN 0.158 nan 8.190 nan 0.000 0.451 473 K N -0.288 120.034 120.400 -0.129 0.000 2.097 473 K HA -0.141 4.151 4.320 -0.046 0.000 0.205 473 K C 2.094 178.601 176.600 -0.154 0.000 1.050 473 K CA 1.219 57.428 56.287 -0.130 0.000 0.938 473 K CB -0.347 32.067 32.500 -0.144 0.000 0.718 473 K HN 0.259 nan 8.250 nan 0.000 0.442 474 L N 2.040 123.085 121.223 -0.296 0.000 2.017 474 L HA -0.157 4.155 4.340 -0.046 0.000 0.208 474 L C 2.219 179.062 176.870 -0.046 0.000 1.073 474 L CA 1.813 56.514 54.840 -0.232 0.000 0.745 474 L CB -0.359 41.451 42.059 -0.415 0.000 0.894 474 L HN 0.023 nan 8.230 nan 0.000 0.432 475 K N -0.642 119.717 120.400 -0.068 0.000 2.026 475 K HA -0.183 4.110 4.320 -0.046 0.000 0.208 475 K C 1.976 178.559 176.600 -0.028 0.000 1.048 475 K CA 1.391 57.656 56.287 -0.037 0.000 0.929 475 K CB -0.238 32.239 32.500 -0.039 0.000 0.713 475 K HN 0.440 nan 8.250 nan 0.000 0.439 476 A N 0.688 123.493 122.820 -0.024 0.000 1.883 476 A HA -0.231 4.062 4.320 -0.046 0.000 0.217 476 A C 2.095 179.678 177.584 -0.002 0.000 1.186 476 A CA 1.711 53.737 52.037 -0.019 0.000 0.624 476 A CB -0.979 18.010 19.000 -0.018 0.000 0.822 476 A HN 0.598 nan 8.150 nan 0.000 0.444 477 Y N 0.894 121.140 120.300 -0.090 0.000 2.089 477 Y HA -0.203 4.322 4.550 -0.042 0.000 0.282 477 Y C 2.361 178.221 175.900 -0.067 0.000 1.139 477 Y CA 2.195 60.247 58.100 -0.081 0.000 1.123 477 Y CB -0.311 38.095 38.460 -0.090 0.000 0.980 477 Y HN 0.350 nan 8.280 nan 0.000 0.493 478 E N 0.323 120.413 120.200 -0.184 0.000 2.085 478 E HA -0.225 4.097 4.350 -0.046 0.000 0.194 478 E C 1.787 178.256 176.600 -0.218 0.000 0.994 478 E CA 1.748 57.998 56.400 -0.251 0.000 0.801 478 E CB -0.491 29.169 29.700 -0.067 0.000 0.743 478 E HN 0.619 nan 8.360 nan 0.000 0.453 479 D N 0.470 120.786 120.400 -0.141 0.000 2.144 479 D HA -0.130 4.483 4.640 -0.046 0.000 0.200 479 D C 1.894 178.116 176.300 -0.130 0.000 0.978 479 D CA 0.995 54.928 54.000 -0.110 0.000 0.833 479 D CB -0.092 40.664 40.800 -0.072 0.000 0.961 479 D HN 0.296 nan 8.370 nan 0.000 0.470 480 E N -0.024 120.080 120.200 -0.160 0.000 2.112 480 E HA -0.153 4.170 4.350 -0.046 0.000 0.190 480 E C 1.801 178.286 176.600 -0.193 0.000 0.979 480 E CA 0.527 56.838 56.400 -0.149 0.000 0.814 480 E CB 0.212 29.837 29.700 -0.125 0.000 0.762 480 E HN 0.100 nan 8.360 nan 0.000 0.460 481 Q N 0.042 119.651 119.800 -0.318 0.000 2.135 481 Q HA -0.130 4.183 4.340 -0.046 0.000 0.204 481 Q C 2.188 178.072 176.000 -0.192 0.000 0.981 481 Q CA 1.745 57.356 55.803 -0.320 0.000 0.856 481 Q CB -0.443 27.980 28.738 -0.525 0.000 0.902 481 Q HN 0.304 nan 8.270 nan 0.000 0.425 482 T N 0.415 114.869 114.554 -0.167 0.000 2.737 482 T HA -0.115 4.207 4.350 -0.046 0.000 0.265 482 T C 1.976 176.623 174.700 -0.087 0.000 1.038 482 T CA 1.487 63.521 62.100 -0.110 0.000 1.144 482 T CB -0.242 68.570 68.868 -0.092 0.000 0.866 482 T HN 0.277 nan 8.240 nan 0.000 0.434 483 S N 0.704 116.351 115.700 -0.089 0.000 2.359 483 S HA -0.057 4.386 4.470 -0.046 0.000 0.224 483 S C 2.066 176.628 174.600 -0.064 0.000 1.035 483 S CA 0.994 59.153 58.200 -0.068 0.000 1.018 483 S CB -0.524 62.636 63.200 -0.066 0.000 0.876 483 S HN 0.446 nan 8.310 nan 0.000 0.448 484 I N 1.020 121.543 120.570 -0.078 0.000 2.226 484 I HA -0.191 3.952 4.170 -0.046 0.000 0.245 484 I C 2.494 178.576 176.117 -0.059 0.000 1.100 484 I CA 1.323 62.583 61.300 -0.067 0.000 1.374 484 I CB -0.288 37.666 38.000 -0.077 0.000 1.057 484 I HN 0.295 nan 8.210 nan 0.000 0.413 485 K N 0.780 121.140 120.400 -0.066 0.000 2.148 485 K HA -0.084 4.209 4.320 -0.046 0.000 0.204 485 K C 2.205 178.779 176.600 -0.044 0.000 1.050 485 K CA 1.322 57.577 56.287 -0.055 0.000 0.942 485 K CB -0.170 32.294 32.500 -0.059 0.000 0.724 485 K HN 0.303 nan 8.250 nan 0.000 0.446 486 A N 1.389 124.182 122.820 -0.045 0.000 1.929 486 A HA -0.002 4.291 4.320 -0.046 0.000 0.216 486 A C 2.336 179.903 177.584 -0.028 0.000 1.176 486 A CA 1.474 53.490 52.037 -0.035 0.000 0.628 486 A CB -0.467 18.512 19.000 -0.035 0.000 0.816 486 A HN 0.292 nan 8.150 nan 0.000 0.444 487 A N -0.070 122.732 122.820 -0.030 0.000 1.898 487 A HA -0.002 4.291 4.320 -0.046 0.000 0.216 487 A C 2.108 179.681 177.584 -0.018 0.000 1.181 487 A CA 1.387 53.411 52.037 -0.022 0.000 0.620 487 A CB -0.560 18.423 19.000 -0.027 0.000 0.819 487 A HN 0.458 nan 8.150 nan 0.000 0.442 488 L N -0.864 120.343 121.223 -0.027 0.000 2.141 488 L HA -0.152 4.161 4.340 -0.046 0.000 0.209 488 L C 3.036 179.890 176.870 -0.027 0.000 1.094 488 L CA 0.850 55.674 54.840 -0.028 0.000 0.763 488 L CB -0.545 41.494 42.059 -0.034 0.000 0.908 488 L HN 0.445 nan 8.230 nan 0.000 0.437 489 A N 0.036 122.838 122.820 -0.029 0.000 1.933 489 A HA -0.236 4.056 4.320 -0.046 0.000 0.218 489 A C 2.211 179.774 177.584 -0.035 0.000 1.175 489 A CA 1.840 53.857 52.037 -0.033 0.000 0.628 489 A CB -0.354 18.627 19.000 -0.032 0.000 0.814 489 A HN 0.352 nan 8.150 nan 0.000 0.444 490 E N 0.195 120.386 120.200 -0.015 0.000 2.107 490 E HA -0.046 4.277 4.350 -0.046 0.000 0.191 490 E C 1.805 178.425 176.600 0.033 0.000 0.982 490 E CA 0.885 57.289 56.400 0.007 0.000 0.809 490 E CB -0.394 29.332 29.700 0.043 0.000 0.756 490 E HN 0.590 nan 8.360 nan 0.000 0.459 491 L N 0.437 121.681 121.223 0.035 0.000 2.141 491 L HA -0.131 4.182 4.340 -0.046 0.000 0.209 491 L C 2.391 179.254 176.870 -0.013 0.000 1.094 491 L CA 1.323 56.193 54.840 0.050 0.000 0.763 491 L CB -0.433 41.633 42.059 0.011 0.000 0.908 491 L HN 0.178 nan 8.230 nan 0.000 0.437 492 E N 1.172 121.343 120.200 -0.049 0.000 2.219 492 E HA -0.246 4.077 4.350 -0.046 0.000 0.198 492 E C 1.778 178.307 176.600 -0.118 0.000 0.998 492 E CA 1.536 57.893 56.400 -0.072 0.000 0.818 492 E CB -0.024 29.637 29.700 -0.065 0.000 0.741 492 E HN 0.324 nan 8.360 nan 0.000 0.477 493 K N -1.132 119.141 120.400 -0.211 0.000 2.444 493 K HA 0.030 4.323 4.320 -0.046 0.000 0.193 493 K C 0.572 176.869 176.600 -0.505 0.000 1.024 493 K CA 0.446 56.517 56.287 -0.360 0.000 1.077 493 K CB 0.245 32.471 32.500 -0.456 0.000 0.833 493 K HN 0.254 nan 8.250 nan 0.000 0.517 494 H N -0.202 118.838 119.070 -0.049 0.000 2.916 494 H HA 0.071 4.611 4.556 -0.027 0.000 0.262 494 H C 0.998 176.281 175.328 -0.075 0.000 1.178 494 H CA 0.071 56.084 56.048 -0.058 0.000 1.090 494 H CB 0.608 30.334 29.762 -0.059 0.000 1.657 494 H HN 0.186 nan 8.280 nan 0.000 0.601 495 K N 0.586 120.984 120.400 -0.003 0.000 2.360 495 K HA -0.075 4.217 4.320 -0.046 0.000 0.201 495 K C 0.632 177.201 176.600 -0.051 0.000 1.046 495 K CA 1.224 57.489 56.287 -0.037 0.000 0.940 495 K CB 0.186 32.656 32.500 -0.051 0.000 0.748 495 K HN -0.019 nan 8.250 nan 0.000 0.465 496 N N 1.208 119.886 118.700 -0.037 0.000 2.230 496 N HA 0.056 4.769 4.740 -0.046 0.000 0.202 496 N C -0.684 174.801 175.510 -0.042 0.000 1.119 496 N CA 0.120 53.145 53.050 -0.041 0.000 0.851 496 N CB 0.524 38.994 38.487 -0.030 0.000 0.990 496 N HN 0.419 nan 8.380 nan 0.000 0.497 497 E N 0.825 120.999 120.200 -0.043 0.000 2.283 497 E HA 0.142 4.464 4.350 -0.046 0.000 0.271 497 E C -0.640 175.867 176.600 -0.155 0.000 1.031 497 E CA -0.730 55.638 56.400 -0.055 0.000 0.868 497 E CB 1.054 30.744 29.700 -0.017 0.000 1.094 497 E HN 0.016 nan 8.360 nan 0.000 0.401 498 D N 0.759 121.063 120.400 -0.159 0.000 2.571 498 D HA 0.024 4.637 4.640 -0.046 0.000 0.231 498 D C 1.209 177.041 176.300 -0.780 0.000 1.133 498 D CA 1.566 55.345 54.000 -0.369 0.000 0.862 498 D CB 0.701 41.468 40.800 -0.056 0.000 1.179 498 D HN 0.800 nan 8.370 nan 0.000 0.474 499 G N 2.417 110.293 108.800 -1.541 0.000 2.205 499 G HA2 -0.280 3.653 3.960 -0.046 0.000 0.261 499 G HA3 -0.280 3.653 3.960 -0.046 0.000 0.261 499 G C 0.364 174.838 174.900 -0.710 0.000 0.980 499 G CA -0.141 43.914 45.100 -1.741 0.000 0.632 499 G HN 0.583 nan 8.290 nan 0.000 0.533 500 N N 0.379 118.811 118.700 -0.446 0.000 2.479 500 N HA 0.446 5.159 4.740 -0.046 0.000 0.285 500 N C 0.392 175.790 175.510 -0.188 0.000 1.075 500 N CA -0.505 52.401 53.050 -0.240 0.000 0.967 500 N CB 1.269 39.667 38.487 -0.149 0.000 1.137 500 N HN 0.202 nan 8.380 nan 0.000 0.472 501 L N 1.751 122.891 121.223 -0.140 0.000 2.513 501 L HA -0.029 4.284 4.340 -0.046 0.000 0.272 501 L C 2.113 178.914 176.870 -0.116 0.000 1.187 501 L CA -0.042 54.721 54.840 -0.128 0.000 0.895 501 L CB 0.496 42.490 42.059 -0.108 0.000 1.147 501 L HN 0.727 nan 8.230 nan 0.000 0.483 502 T N -0.597 113.882 114.554 -0.125 0.000 2.849 502 T HA -0.151 4.171 4.350 -0.046 0.000 0.270 502 T C 0.654 175.302 174.700 -0.088 0.000 1.066 502 T CA 0.997 63.037 62.100 -0.100 0.000 1.130 502 T CB -0.142 68.666 68.868 -0.099 0.000 0.864 502 T HN 0.570 nan 8.240 nan 0.000 0.481 503 E N 2.304 122.445 120.200 -0.099 0.000 2.183 503 E HA 0.321 4.644 4.350 -0.046 0.000 0.250 503 E C -2.825 173.731 176.600 -0.073 0.000 0.901 503 E CA -2.579 53.773 56.400 -0.081 0.000 0.741 503 E CB 1.391 31.039 29.700 -0.086 0.000 1.182 503 E HN 0.268 nan 8.360 nan 0.000 0.425 504 P HA -0.102 nan 4.420 nan 0.000 0.260 504 P C -0.773 176.498 177.300 -0.049 0.000 1.172 504 P CA 0.545 63.614 63.100 -0.052 0.000 0.760 504 P CB 0.597 32.271 31.700 -0.043 0.000 0.773 505 S N 2.193 117.864 115.700 -0.048 0.000 2.537 505 S HA 0.701 5.143 4.470 -0.046 0.000 0.271 505 S C -1.213 173.364 174.600 -0.039 0.000 1.148 505 S CA -0.634 57.540 58.200 -0.043 0.000 0.868 505 S CB 0.879 64.049 63.200 -0.049 0.000 1.115 505 S HN 0.396 nan 8.310 nan 0.000 0.461 506 A N 2.236 125.036 122.820 -0.035 0.000 2.302 506 A HA 0.676 4.969 4.320 -0.046 0.000 0.285 506 A C -0.162 177.404 177.584 -0.029 0.000 1.105 506 A CA -0.336 51.681 52.037 -0.033 0.000 0.816 506 A CB 0.625 19.604 19.000 -0.037 0.000 1.067 506 A HN 0.731 nan 8.150 nan 0.000 0.489 507 Q N 1.352 121.138 119.800 -0.022 0.000 2.406 507 Q HA 0.157 4.470 4.340 -0.046 0.000 0.242 507 Q C 0.443 176.436 176.000 -0.012 0.000 1.036 507 Q CA -0.134 55.660 55.803 -0.015 0.000 0.904 507 Q CB 0.311 29.050 28.738 0.001 0.000 1.244 507 Q HN 0.749 nan 8.270 nan 0.000 0.478 508 N N 3.772 122.459 118.700 -0.021 0.000 2.457 508 N HA -0.056 4.656 4.740 -0.046 0.000 0.180 508 N C -0.172 175.350 175.510 0.020 0.000 1.050 508 N CA 0.161 53.179 53.050 -0.054 0.000 0.906 508 N CB 0.080 38.499 38.487 -0.113 0.000 0.968 508 N HN 0.434 nan 8.380 nan 0.000 0.445 509 L N 1.695 122.952 121.223 0.057 0.000 2.272 509 L HA 0.382 4.695 4.340 -0.046 0.000 0.284 509 L C -1.030 175.921 176.870 0.136 0.000 1.045 509 L CA -0.782 54.116 54.840 0.097 0.000 0.842 509 L CB 1.271 43.267 42.059 -0.104 0.000 1.224 509 L HN -0.189 nan 8.230 nan 0.000 0.430 510 V N 6.560 126.601 119.914 0.212 0.000 2.353 510 V HA 0.243 4.336 4.120 -0.046 0.000 0.264 510 V C -0.892 175.410 176.094 0.345 0.000 1.049 510 V CA -0.355 62.091 62.300 0.242 0.000 0.896 510 V CB 0.270 32.254 31.823 0.270 0.000 1.025 510 V HN 0.669 nan 8.190 nan 0.000 0.475 511 Y N 4.316 124.693 120.300 0.128 0.000 2.532 511 Y HA 0.397 4.918 4.550 -0.047 0.000 0.318 511 Y C -0.016 175.947 175.900 0.104 0.000 1.138 511 Y CA -1.197 56.986 58.100 0.138 0.000 1.306 511 Y CB 0.932 39.498 38.460 0.177 0.000 1.106 511 Y HN 0.646 nan 8.280 nan 0.000 0.588 512 D N 2.799 123.212 120.400 0.021 0.000 2.482 512 D HA 0.219 4.832 4.640 -0.046 0.000 0.251 512 D C -0.698 175.554 176.300 -0.080 0.000 1.073 512 D CA 0.438 54.402 54.000 -0.060 0.000 0.892 512 D CB 1.604 42.416 40.800 0.020 0.000 1.202 512 D HN 0.309 nan 8.370 nan 0.000 0.496 513 L N 1.031 122.240 121.223 -0.023 0.000 2.588 513 L HA 0.291 4.604 4.340 -0.046 0.000 0.263 513 L C -1.687 175.201 176.870 0.030 0.000 0.935 513 L CA -0.073 54.760 54.840 -0.013 0.000 0.891 513 L CB 2.237 44.299 42.059 0.006 0.000 1.318 513 L HN -0.313 nan 8.230 nan 0.000 0.409 514 E N 5.259 125.473 120.200 0.024 0.000 3.666 514 E HA 0.284 4.607 4.350 -0.046 0.000 0.230 514 E C -2.258 174.372 176.600 0.050 0.000 1.235 514 E CA -1.300 55.134 56.400 0.057 0.000 1.096 514 E CB 1.314 31.068 29.700 0.091 0.000 1.287 514 E HN 0.401 nan 8.360 nan 0.000 0.406 515 P HA -0.088 nan 4.420 nan 0.000 0.219 515 P C 0.728 178.049 177.300 0.035 0.000 1.146 515 P CA 0.989 64.108 63.100 0.033 0.000 0.808 515 P CB 0.383 32.095 31.700 0.021 0.000 0.779 516 N N -0.981 117.743 118.700 0.040 0.000 2.268 516 N HA 0.168 4.881 4.740 -0.046 0.000 0.204 516 N C 0.397 175.937 175.510 0.051 0.000 1.124 516 N CA -0.044 53.027 53.050 0.034 0.000 0.838 516 N CB 0.062 38.566 38.487 0.029 0.000 0.994 516 N HN 0.059 nan 8.380 nan 0.000 0.489 517 A N 1.079 123.947 122.820 0.079 0.000 2.425 517 A HA 0.214 4.507 4.320 -0.046 0.000 0.242 517 A C 0.396 178.050 177.584 0.118 0.000 1.077 517 A CA -0.210 51.896 52.037 0.116 0.000 0.781 517 A CB 0.119 19.217 19.000 0.163 0.000 1.020 517 A HN 0.305 nan 8.150 nan 0.000 0.494 518 N N -0.064 118.706 118.700 0.118 0.000 2.421 518 N HA 0.489 5.202 4.740 -0.046 0.000 0.285 518 N C -1.130 174.438 175.510 0.097 0.000 1.027 518 N CA -0.487 52.609 53.050 0.078 0.000 0.918 518 N CB 1.130 39.639 38.487 0.037 0.000 1.152 518 N HN 0.549 nan 8.380 nan 0.000 0.485 519 L N 2.733 123.987 121.223 0.052 0.000 2.313 519 L HA 0.646 4.958 4.340 -0.046 0.000 0.283 519 L C -0.796 176.030 176.870 -0.074 0.000 1.013 519 L CA -0.172 54.648 54.840 -0.034 0.000 0.816 519 L CB 1.451 43.520 42.059 0.016 0.000 1.236 519 L HN 0.549 nan 8.230 nan 0.000 0.419 520 S N 5.452 121.080 115.700 -0.120 0.000 2.502 520 S HA 0.808 5.251 4.470 -0.046 0.000 0.304 520 S C -1.056 173.510 174.600 -0.056 0.000 1.097 520 S CA -0.590 57.566 58.200 -0.073 0.000 1.045 520 S CB 0.675 63.842 63.200 -0.054 0.000 1.019 520 S HN 0.655 nan 8.310 nan 0.000 0.481 521 L N 3.452 124.689 121.223 0.022 0.000 2.370 521 L HA 0.714 5.026 4.340 -0.046 0.000 0.266 521 L C -0.115 176.940 176.870 0.308 0.000 1.002 521 L CA -0.684 54.244 54.840 0.147 0.000 0.818 521 L CB 2.641 44.846 42.059 0.244 0.000 1.325 521 L HN 0.821 nan 8.230 nan 0.000 0.418 522 T N -1.983 112.713 114.554 0.237 0.000 2.906 522 T HA 0.767 5.090 4.350 -0.046 0.000 0.295 522 T C -0.612 174.105 174.700 0.028 0.000 1.075 522 T CA -0.736 61.477 62.100 0.187 0.000 1.005 522 T CB 2.332 71.262 68.868 0.104 0.000 1.136 522 T HN 0.619 nan 8.240 nan 0.000 0.498 523 T N -0.086 114.377 114.554 -0.153 0.000 2.830 523 T HA 0.405 4.728 4.350 -0.046 0.000 0.322 523 T C -1.041 173.552 174.700 -0.178 0.000 1.501 523 T CA -0.355 61.632 62.100 -0.189 0.000 1.036 523 T CB 1.677 70.340 68.868 -0.343 0.000 1.379 523 T HN 0.832 nan 8.240 nan 0.000 0.493 524 D N 0.786 121.125 120.400 -0.101 0.000 2.395 524 D HA 0.265 4.877 4.640 -0.046 0.000 0.213 524 D C 0.967 177.220 176.300 -0.078 0.000 1.110 524 D CA -0.102 53.853 54.000 -0.074 0.000 0.835 524 D CB 0.151 40.934 40.800 -0.027 0.000 0.965 524 D HN 0.590 nan 8.370 nan 0.000 0.505 525 G N 0.102 108.833 108.800 -0.116 0.000 3.075 525 G HA2 0.401 4.334 3.960 -0.046 0.000 0.156 525 G HA3 0.401 4.334 3.960 -0.046 0.000 0.156 525 G C -0.282 174.533 174.900 -0.142 0.000 1.403 525 G CA -0.528 44.519 45.100 -0.088 0.000 1.033 525 G HN -0.052 nan 8.290 nan 0.000 0.589 526 K N 0.017 120.352 120.400 -0.108 0.000 2.397 526 K HA 0.398 4.691 4.320 -0.046 0.000 0.253 526 K C -1.466 175.110 176.600 -0.039 0.000 0.932 526 K CA -0.469 55.766 56.287 -0.086 0.000 0.795 526 K CB 2.232 34.734 32.500 0.003 0.000 1.159 526 K HN 0.355 nan 8.250 nan 0.000 0.424 527 F N 2.010 121.990 119.950 0.050 0.000 2.429 527 F HA 0.260 4.759 4.527 -0.046 0.000 0.348 527 F C 0.757 176.592 175.800 0.059 0.000 1.109 527 F CA -0.704 57.331 58.000 0.059 0.000 1.232 527 F CB 0.709 39.735 39.000 0.044 0.000 1.157 527 F HN 0.113 nan 8.300 nan 0.000 0.564 528 L N 3.792 125.191 121.223 0.293 0.000 2.317 528 L HA 0.365 4.677 4.340 -0.046 0.000 0.281 528 L C -0.218 176.719 176.870 0.111 0.000 1.024 528 L CA -1.022 53.917 54.840 0.166 0.000 0.810 528 L CB 1.599 43.751 42.059 0.156 0.000 1.240 528 L HN 0.534 nan 8.230 nan 0.000 0.427 529 K N 1.342 121.771 120.400 0.048 0.000 2.382 529 K HA 0.144 4.437 4.320 -0.046 0.000 0.275 529 K C 0.901 177.479 176.600 -0.037 0.000 1.009 529 K CA 0.099 56.389 56.287 0.006 0.000 0.970 529 K CB 1.143 33.635 32.500 -0.014 0.000 0.934 529 K HN 0.760 nan 8.250 nan 0.000 0.479 530 A N 2.167 124.964 122.820 -0.038 0.000 1.933 530 A HA -0.195 4.098 4.320 -0.046 0.000 0.218 530 A C 2.148 179.617 177.584 -0.192 0.000 1.175 530 A CA 2.077 54.060 52.037 -0.089 0.000 0.628 530 A CB -0.657 18.352 19.000 0.014 0.000 0.814 530 A HN 0.837 nan 8.150 nan 0.000 0.444 531 S N 0.112 115.745 115.700 -0.113 0.000 2.399 531 S HA 0.034 4.477 4.470 -0.046 0.000 0.231 531 S C 2.018 176.528 174.600 -0.151 0.000 1.022 531 S CA 1.300 59.431 58.200 -0.115 0.000 0.983 531 S CB -0.584 62.576 63.200 -0.066 0.000 0.803 531 S HN 0.871 nan 8.310 nan 0.000 0.480 532 A N 1.361 124.095 122.820 -0.143 0.000 1.929 532 A HA 0.179 4.471 4.320 -0.046 0.000 0.216 532 A C 2.381 179.828 177.584 -0.228 0.000 1.176 532 A CA 1.292 53.238 52.037 -0.150 0.000 0.628 532 A CB -0.928 18.009 19.000 -0.105 0.000 0.816 532 A HN 0.435 nan 8.150 nan 0.000 0.444 533 V N 0.568 120.307 119.914 -0.293 0.000 2.358 533 V HA -0.251 3.842 4.120 -0.046 0.000 0.246 533 V C 2.338 178.179 176.094 -0.423 0.000 1.047 533 V CA 2.450 64.520 62.300 -0.383 0.000 1.035 533 V CB -0.791 30.796 31.823 -0.393 0.000 0.658 533 V HN 0.714 nan 8.190 nan 0.000 0.452 534 D N 0.164 120.192 120.400 -0.620 0.000 2.104 534 D HA -0.212 4.401 4.640 -0.046 0.000 0.194 534 D C 1.809 178.001 176.300 -0.179 0.000 0.994 534 D CA 1.558 55.345 54.000 -0.354 0.000 0.830 534 D CB -0.139 40.561 40.800 -0.167 0.000 0.959 534 D HN 0.401 nan 8.370 nan 0.000 0.452 535 D N -0.164 120.119 120.400 -0.195 0.000 2.117 535 D HA -0.136 4.477 4.640 -0.046 0.000 0.197 535 D C 2.003 178.170 176.300 -0.222 0.000 0.987 535 D CA 1.363 55.253 54.000 -0.184 0.000 0.829 535 D CB -0.462 40.253 40.800 -0.143 0.000 0.961 535 D HN 0.342 nan 8.370 nan 0.000 0.460 536 A N 0.236 122.910 122.820 -0.244 0.000 1.933 536 A HA -0.153 4.140 4.320 -0.046 0.000 0.218 536 A C 2.034 179.428 177.584 -0.317 0.000 1.175 536 A CA 0.904 52.761 52.037 -0.300 0.000 0.628 536 A CB -0.883 17.874 19.000 -0.406 0.000 0.814 536 A HN 0.119 nan 8.150 nan 0.000 0.444 537 F N 1.048 120.824 119.950 -0.289 0.000 2.234 537 F HA -0.126 4.374 4.527 -0.046 0.000 0.299 537 F C 2.823 178.349 175.800 -0.457 0.000 1.087 537 F CA 1.636 59.512 58.000 -0.206 0.000 1.340 537 F CB -0.134 38.890 39.000 0.040 0.000 1.031 537 F HN 0.341 nan 8.300 nan 0.000 0.500 538 S N -1.083 114.221 115.700 -0.660 0.000 2.561 538 S HA 0.043 4.485 4.470 -0.046 0.000 0.225 538 S C 0.560 174.993 174.600 -0.278 0.000 0.977 538 S CA 0.053 57.741 58.200 -0.855 0.000 0.926 538 S CB -0.382 62.344 63.200 -0.789 0.000 0.769 538 S HN 0.205 nan 8.310 nan 0.000 0.533 539 K N 0.266 120.548 120.400 -0.197 0.000 2.346 539 K HA 0.618 4.911 4.320 -0.046 0.000 0.238 539 K C 0.417 176.967 176.600 -0.083 0.000 1.039 539 K CA -0.349 55.869 56.287 -0.115 0.000 0.861 539 K CB 1.473 33.900 32.500 -0.122 0.000 1.278 539 K HN 0.082 nan 8.250 nan 0.000 0.460 540 S N -0.275 115.389 115.700 -0.061 0.000 3.736 540 S HA -0.294 4.148 4.470 -0.046 0.000 0.627 540 S C 1.491 176.086 174.600 -0.008 0.000 2.426 540 S CA 2.074 60.245 58.200 -0.049 0.000 4.022 540 S CB -1.718 61.428 63.200 -0.089 0.000 0.237 540 S HN 0.924 nan 8.310 nan 0.000 0.967 541 T N 0.298 114.855 114.554 0.005 0.000 2.929 541 T HA 0.035 4.357 4.350 -0.046 0.000 0.271 541 T C 1.673 176.433 174.700 0.101 0.000 1.085 541 T CA 1.943 64.088 62.100 0.074 0.000 1.125 541 T CB -0.744 68.219 68.868 0.158 0.000 0.874 541 T HN 1.210 nan 8.240 nan 0.000 0.494 542 S N 0.133 115.884 115.700 0.085 0.000 2.556 542 S HA 0.280 4.722 4.470 -0.046 0.000 0.216 542 S C 1.704 176.426 174.600 0.204 0.000 0.970 542 S CA -0.313 57.984 58.200 0.162 0.000 0.912 542 S CB -0.019 63.289 63.200 0.181 0.000 0.790 542 S HN 0.510 nan 8.310 nan 0.000 0.504 543 K N 1.977 122.451 120.400 0.124 0.000 2.032 543 K HA -0.082 4.211 4.320 -0.046 0.000 0.209 543 K C 2.268 178.976 176.600 0.179 0.000 1.048 543 K CA 1.401 57.771 56.287 0.139 0.000 0.927 543 K CB -0.695 31.843 32.500 0.063 0.000 0.712 543 K HN 0.428 nan 8.250 nan 0.000 0.441 544 A N 1.681 124.573 122.820 0.120 0.000 1.892 544 A HA -0.199 4.094 4.320 -0.046 0.000 0.218 544 A C 2.002 179.637 177.584 0.085 0.000 1.188 544 A CA 1.730 53.820 52.037 0.087 0.000 0.631 544 A CB -0.399 18.637 19.000 0.060 0.000 0.822 544 A HN 0.223 nan 8.150 nan 0.000 0.447 545 K N -1.642 118.828 120.400 0.117 0.000 2.062 545 K HA -0.094 4.198 4.320 -0.046 0.000 0.205 545 K C 1.878 178.533 176.600 0.092 0.000 1.051 545 K CA 1.432 57.771 56.287 0.088 0.000 0.941 545 K CB -0.675 31.902 32.500 0.128 0.000 0.719 545 K HN 0.656 nan 8.250 nan 0.000 0.440 546 Y N 2.810 123.169 120.300 0.098 0.000 2.165 546 Y HA -0.236 4.287 4.550 -0.046 0.000 0.286 546 Y C 1.424 177.317 175.900 -0.013 0.000 1.155 546 Y CA 1.790 59.984 58.100 0.157 0.000 1.164 546 Y CB -0.086 38.542 38.460 0.281 0.000 0.978 546 Y HN 0.096 nan 8.280 nan 0.000 0.513 547 D N -0.216 120.266 120.400 0.137 0.000 2.350 547 D HA -0.123 4.490 4.640 -0.046 0.000 0.216 547 D C 1.054 177.242 176.300 -0.187 0.000 0.968 547 D CA 1.073 55.072 54.000 -0.000 0.000 0.894 547 D CB -0.168 40.678 40.800 0.078 0.000 0.909 547 D HN 0.597 nan 8.370 nan 0.000 0.520 548 Q N -0.054 119.598 119.800 -0.247 0.000 2.188 548 Q HA 0.153 4.466 4.340 -0.046 0.000 0.212 548 Q C -0.290 175.381 176.000 -0.548 0.000 0.846 548 Q CA -0.172 55.451 55.803 -0.300 0.000 0.989 548 Q CB 0.516 29.147 28.738 -0.177 0.000 1.114 548 Q HN 0.067 nan 8.270 nan 0.000 0.488 549 K N 0.607 120.400 120.400 -1.011 0.000 3.125 549 K HA -0.182 4.111 4.320 -0.046 0.000 0.268 549 K C -0.788 175.168 176.600 -1.073 0.000 1.078 549 K CA 0.576 55.671 56.287 -1.987 0.000 0.775 549 K CB -1.570 29.944 32.500 -1.644 0.000 1.253 549 K HN 0.321 nan 8.250 nan 0.000 0.486 550 I N 1.072 121.330 120.570 -0.521 0.000 2.533 550 I HA 0.290 4.432 4.170 -0.046 0.000 0.290 550 I C 0.079 176.283 176.117 0.145 0.000 1.056 550 I CA -0.916 60.330 61.300 -0.090 0.000 1.057 550 I CB 1.715 39.673 38.000 -0.070 0.000 1.240 550 I HN -0.025 nan 8.210 nan 0.000 0.423 551 L N 5.890 127.230 121.223 0.195 0.000 2.272 551 L HA 0.350 4.662 4.340 -0.046 0.000 0.284 551 L C -0.206 176.797 176.870 0.222 0.000 1.045 551 L CA -0.414 54.508 54.840 0.137 0.000 0.842 551 L CB 0.890 42.918 42.059 -0.051 0.000 1.224 551 L HN 0.551 nan 8.230 nan 0.000 0.430 552 Q N 2.549 122.567 119.800 0.364 0.000 2.503 552 Q HA 0.205 4.518 4.340 -0.046 0.000 0.227 552 Q C 0.541 176.738 176.000 0.329 0.000 1.109 552 Q CA -0.294 55.667 55.803 0.263 0.000 0.922 552 Q CB 0.960 29.820 28.738 0.204 0.000 1.249 552 Q HN 0.571 nan 8.270 nan 0.000 0.530 553 L N 1.997 123.318 121.223 0.162 0.000 2.079 553 L HA -0.195 4.118 4.340 -0.046 0.000 0.210 553 L C 1.659 178.407 176.870 -0.202 0.000 1.081 553 L CA 1.869 56.630 54.840 -0.132 0.000 0.752 553 L CB -0.491 41.045 42.059 -0.871 0.000 0.896 553 L HN 0.711 nan 8.230 nan 0.000 0.433 554 D N -2.007 118.390 120.400 -0.006 0.000 2.378 554 D HA -0.143 4.469 4.640 -0.046 0.000 0.227 554 D C 0.754 177.107 176.300 0.087 0.000 1.012 554 D CA 0.588 54.739 54.000 0.252 0.000 0.905 554 D CB -0.162 40.787 40.800 0.249 0.000 0.895 554 D HN 0.303 nan 8.370 nan 0.000 0.532 555 D N -0.045 120.423 120.400 0.114 0.000 2.398 555 D HA 0.099 4.712 4.640 -0.046 0.000 0.210 555 D C 0.338 176.767 176.300 0.215 0.000 1.094 555 D CA -0.432 53.660 54.000 0.154 0.000 0.839 555 D CB 0.360 41.248 40.800 0.146 0.000 0.963 555 D HN 0.145 nan 8.370 nan 0.000 0.506 556 L N 1.944 123.225 121.223 0.096 0.000 2.477 556 L HA 0.112 4.425 4.340 -0.046 0.000 0.272 556 L C -0.091 176.790 176.870 0.019 0.000 1.157 556 L CA -0.008 54.739 54.840 -0.155 0.000 0.889 556 L CB 0.476 42.180 42.059 -0.591 0.000 1.158 556 L HN -0.212 nan 8.230 nan 0.000 0.473 557 D N 4.807 125.137 120.400 -0.117 0.000 2.339 557 D HA 0.050 4.663 4.640 -0.046 0.000 0.241 557 D C 1.205 177.374 176.300 -0.218 0.000 1.183 557 D CA -0.201 53.681 54.000 -0.196 0.000 0.859 557 D CB 0.584 41.249 40.800 -0.224 0.000 1.067 557 D HN 0.588 nan 8.370 nan 0.000 0.484 558 I N 0.968 121.443 120.570 -0.158 0.000 3.444 558 I HA -0.055 4.087 4.170 -0.046 0.000 0.287 558 I C 1.228 177.259 176.117 -0.143 0.000 1.302 558 I CA 0.088 61.294 61.300 -0.156 0.000 1.368 558 I CB -0.268 37.714 38.000 -0.030 0.000 1.048 558 I HN 0.100 nan 8.210 nan 0.000 0.487 559 T N 1.916 116.380 114.554 -0.149 0.000 2.737 559 T HA -0.194 4.128 4.350 -0.046 0.000 0.269 559 T C 1.293 175.923 174.700 -0.117 0.000 1.040 559 T CA 2.286 64.314 62.100 -0.120 0.000 1.142 559 T CB -0.682 68.110 68.868 -0.126 0.000 0.861 559 T HN 0.593 nan 8.240 nan 0.000 0.456 560 N N 0.401 119.010 118.700 -0.151 0.000 2.421 560 N HA 0.235 4.948 4.740 -0.046 0.000 0.201 560 N C 0.771 176.185 175.510 -0.160 0.000 1.198 560 N CA 0.044 53.004 53.050 -0.149 0.000 0.838 560 N CB 0.059 38.444 38.487 -0.169 0.000 1.011 560 N HN 0.317 nan 8.380 nan 0.000 0.463 561 L N -0.383 120.748 121.223 -0.153 0.000 2.858 561 L HA 0.202 4.514 4.340 -0.046 0.000 0.251 561 L C 0.787 177.615 176.870 -0.069 0.000 1.149 561 L CA 0.238 54.994 54.840 -0.139 0.000 0.955 561 L CB 0.429 42.372 42.059 -0.194 0.000 1.289 561 L HN 0.159 nan 8.230 nan 0.000 0.542 562 E N -0.163 120.002 120.200 -0.059 0.000 2.463 562 E HA 0.041 4.364 4.350 -0.046 0.000 0.193 562 E C -0.083 176.502 176.600 -0.025 0.000 1.041 562 E CA -0.165 56.217 56.400 -0.030 0.000 0.879 562 E CB 0.425 30.109 29.700 -0.026 0.000 0.997 562 E HN 0.325 nan 8.360 nan 0.000 0.478 563 Q N 0.412 120.192 119.800 -0.034 0.000 2.293 563 Q HA 0.060 4.372 4.340 -0.046 0.000 0.251 563 Q C 1.157 177.148 176.000 -0.016 0.000 0.930 563 Q CA -0.063 55.724 55.803 -0.027 0.000 0.893 563 Q CB 1.322 30.039 28.738 -0.035 0.000 1.215 563 Q HN 0.090 nan 8.270 nan 0.000 0.425 564 S N 1.584 117.278 115.700 -0.010 0.000 2.420 564 S HA -0.247 4.196 4.470 -0.046 0.000 0.237 564 S C 0.913 175.512 174.600 -0.001 0.000 1.023 564 S CA 1.615 59.814 58.200 -0.002 0.000 0.991 564 S CB -0.442 62.757 63.200 -0.001 0.000 0.792 564 S HN 0.792 nan 8.310 nan 0.000 0.488 565 N N 0.992 119.687 118.700 -0.008 0.000 2.449 565 N HA 0.088 4.801 4.740 -0.046 0.000 0.191 565 N C 0.318 175.821 175.510 -0.012 0.000 1.161 565 N CA 0.516 53.561 53.050 -0.009 0.000 0.863 565 N CB -0.098 38.380 38.487 -0.014 0.000 0.980 565 N HN 0.326 nan 8.380 nan 0.000 0.458 566 D N -0.157 120.236 120.400 -0.012 0.000 2.360 566 D HA 0.071 4.684 4.640 -0.046 0.000 0.210 566 D C -0.158 176.150 176.300 0.015 0.000 1.047 566 D CA 0.089 54.080 54.000 -0.016 0.000 0.854 566 D CB 0.585 41.365 40.800 -0.033 0.000 0.936 566 D HN 0.094 nan 8.370 nan 0.000 0.514 567 V N 1.510 121.441 119.914 0.028 0.000 2.555 567 V HA 0.429 4.521 4.120 -0.046 0.000 0.286 567 V C 0.598 176.737 176.094 0.075 0.000 1.044 567 V CA -0.519 61.818 62.300 0.061 0.000 1.026 567 V CB 1.132 32.986 31.823 0.051 0.000 0.981 567 V HN 0.071 nan 8.190 nan 0.000 0.480 568 A N 3.538 126.434 122.820 0.127 0.000 2.311 568 A HA 0.666 4.958 4.320 -0.046 0.000 0.334 568 A C 0.978 178.671 177.584 0.183 0.000 1.139 568 A CA 0.094 52.200 52.037 0.116 0.000 0.830 568 A CB 1.423 20.474 19.000 0.085 0.000 1.234 568 A HN 0.991 nan 8.150 nan 0.000 0.483 569 S N -0.303 115.469 115.700 0.120 0.000 2.501 569 S HA 0.234 4.677 4.470 -0.046 0.000 0.220 569 S C 0.646 175.340 174.600 0.156 0.000 0.997 569 S CA 0.719 59.010 58.200 0.152 0.000 0.919 569 S CB -0.114 63.132 63.200 0.077 0.000 0.778 569 S HN 0.604 nan 8.310 nan 0.000 0.523 570 S N 0.638 116.302 115.700 -0.061 0.000 2.618 570 S HA 0.501 4.944 4.470 -0.046 0.000 0.277 570 S C -0.746 173.369 174.600 -0.809 0.000 1.138 570 S CA -0.869 57.070 58.200 -0.435 0.000 0.844 570 S CB 1.597 64.659 63.200 -0.231 0.000 1.127 570 S HN 0.508 nan 8.310 nan 0.000 0.474 571 M N 1.978 120.846 119.600 -1.220 0.000 2.249 571 M HA 0.186 4.639 4.480 -0.046 0.000 0.340 571 M C -0.790 175.323 176.300 -0.311 0.000 1.166 571 M CA 0.838 55.662 55.300 -0.794 0.000 1.115 571 M CB 0.118 32.390 32.600 -0.546 0.000 1.606 571 M HN 0.621 nan 8.290 nan 0.000 0.448 572 E N 4.904 125.021 120.200 -0.138 0.000 2.256 572 E HA 0.438 4.761 4.350 -0.046 0.000 0.268 572 E C -1.435 175.175 176.600 0.017 0.000 0.877 572 E CA -0.698 55.674 56.400 -0.047 0.000 0.757 572 E CB 2.269 31.956 29.700 -0.021 0.000 1.183 572 E HN 0.693 nan 8.360 nan 0.000 0.418 573 L N 2.780 124.025 121.223 0.037 0.000 2.375 573 L HA 0.474 4.786 4.340 -0.046 0.000 0.271 573 L C -0.699 176.272 176.870 0.168 0.000 1.107 573 L CA -0.603 54.275 54.840 0.063 0.000 0.806 573 L CB 0.348 42.402 42.059 -0.008 0.000 1.146 573 L HN 0.542 nan 8.230 nan 0.000 0.447 574 Y N 0.989 121.164 120.300 -0.209 0.000 2.588 574 Y HA 0.786 5.309 4.550 -0.046 0.000 0.343 574 Y C -0.017 175.437 175.900 -0.743 0.000 1.065 574 Y CA -0.212 57.625 58.100 -0.439 0.000 1.038 574 Y CB 2.317 40.439 38.460 -0.563 0.000 1.297 574 Y HN 0.664 nan 8.280 nan 0.000 0.467 575 G N 2.342 110.262 108.800 -1.466 0.000 2.343 575 G HA2 0.049 3.981 3.960 -0.046 0.000 0.289 575 G HA3 0.049 3.981 3.960 -0.046 0.000 0.289 575 G C -1.773 172.666 174.900 -0.769 0.000 1.295 575 G CA -0.670 43.838 45.100 -0.986 0.000 0.869 575 G HN 1.002 nan 8.290 nan 0.000 0.522 576 N N 0.358 118.891 118.700 -0.278 0.000 3.303 576 N HA 0.450 5.163 4.740 -0.046 0.000 0.304 576 N C -0.312 175.140 175.510 -0.097 0.000 1.302 576 N CA -0.118 52.785 53.050 -0.246 0.000 1.213 576 N CB -0.616 37.865 38.487 -0.008 0.000 1.481 576 N HN 0.744 nan 8.380 nan 0.000 0.546 577 F N -2.466 117.290 119.950 -0.324 0.000 2.692 577 F HA 0.819 5.319 4.527 -0.045 0.000 0.320 577 F C 0.997 176.653 175.800 -0.240 0.000 1.123 577 F CA -0.354 57.514 58.000 -0.220 0.000 0.961 577 F CB 0.732 39.626 39.000 -0.176 0.000 1.383 577 F HN 0.245 nan 8.300 nan 0.000 0.483 578 G N 1.321 110.129 108.800 0.013 0.000 2.629 578 G HA2 -0.420 3.512 3.960 -0.046 0.000 0.313 578 G HA3 -0.420 3.512 3.960 -0.046 0.000 0.313 578 G C 0.787 175.553 174.900 -0.224 0.000 1.217 578 G CA 0.863 45.898 45.100 -0.109 0.000 0.994 578 G HN 1.393 nan 8.290 nan 0.000 0.549 579 D N 0.935 121.147 120.400 -0.314 0.000 2.351 579 D HA -0.048 4.564 4.640 -0.046 0.000 0.216 579 D C 1.615 177.682 176.300 -0.388 0.000 0.968 579 D CA 1.520 55.353 54.000 -0.278 0.000 0.899 579 D CB -0.116 40.527 40.800 -0.261 0.000 0.907 579 D HN 0.590 nan 8.370 nan 0.000 0.514 580 K N 0.118 120.165 120.400 -0.589 0.000 2.514 580 K HA 0.365 4.657 4.320 -0.046 0.000 0.207 580 K C 0.166 176.537 176.600 -0.383 0.000 1.035 580 K CA -0.362 55.408 56.287 -0.862 0.000 1.113 580 K CB 1.357 33.013 32.500 -1.406 0.000 0.846 580 K HN 0.083 nan 8.250 nan 0.000 0.491 581 A N 0.335 123.049 122.820 -0.176 0.000 2.498 581 A HA 0.415 4.708 4.320 -0.046 0.000 0.239 581 A C 1.300 178.930 177.584 0.076 0.000 1.068 581 A CA 1.079 53.100 52.037 -0.026 0.000 0.766 581 A CB -0.215 18.781 19.000 -0.007 0.000 1.003 581 A HN 0.568 nan 8.150 nan 0.000 0.497 582 G N 0.298 109.153 108.800 0.093 0.000 2.241 582 G HA2 -0.235 3.698 3.960 -0.046 0.000 0.244 582 G HA3 -0.235 3.698 3.960 -0.046 0.000 0.244 582 G C 0.080 175.072 174.900 0.154 0.000 0.998 582 G CA 0.278 45.441 45.100 0.105 0.000 0.621 582 G HN 0.746 nan 8.290 nan 0.000 0.519 583 W N 1.577 122.811 121.300 -0.110 0.000 2.129 583 W HA 0.715 5.348 4.660 -0.046 0.000 0.349 583 W C 0.808 177.270 176.519 -0.096 0.000 1.279 583 W CA 0.281 57.550 57.345 -0.127 0.000 1.306 583 W CB 0.766 30.115 29.460 -0.184 0.000 1.140 583 W HN 0.124 nan 8.180 nan 0.000 0.613 584 S N -0.086 115.680 115.700 0.109 0.000 2.664 584 S HA 0.747 5.189 4.470 -0.046 0.000 0.304 584 S C -0.169 174.480 174.600 0.081 0.000 1.099 584 S CA -0.688 57.541 58.200 0.049 0.000 1.003 584 S CB 1.797 64.983 63.200 -0.023 0.000 1.092 584 S HN 0.401 nan 8.310 nan 0.000 0.525 585 T N -2.201 112.382 114.554 0.048 0.000 2.841 585 T HA 0.449 4.772 4.350 -0.046 0.000 0.296 585 T C 0.797 175.484 174.700 -0.022 0.000 1.166 585 T CA -0.318 61.818 62.100 0.059 0.000 1.007 585 T CB 0.958 69.904 68.868 0.129 0.000 1.253 585 T HN 0.525 nan 8.240 nan 0.000 0.511 586 T N -0.543 113.986 114.554 -0.042 0.000 3.160 586 T HA 0.075 4.398 4.350 -0.046 0.000 0.257 586 T C 1.720 176.274 174.700 -0.243 0.000 1.147 586 T CA 0.718 62.754 62.100 -0.107 0.000 1.064 586 T CB -0.498 68.329 68.868 -0.069 0.000 0.949 586 T HN 0.423 nan 8.240 nan 0.000 0.526 587 V N 0.913 120.656 119.914 -0.286 0.000 2.300 587 V HA 0.093 4.186 4.120 -0.046 0.000 0.241 587 V C 1.774 177.591 176.094 -0.461 0.000 1.034 587 V CA 1.145 63.125 62.300 -0.533 0.000 1.021 587 V CB -0.302 31.179 31.823 -0.570 0.000 0.662 587 V HN 0.478 nan 8.190 nan 0.000 0.458 588 S N -0.360 115.177 115.700 -0.272 0.000 2.901 588 S HA 0.276 4.718 4.470 -0.046 0.000 0.248 588 S C 0.232 174.760 174.600 -0.120 0.000 1.021 588 S CA -0.535 57.545 58.200 -0.201 0.000 1.090 588 S CB -0.029 63.070 63.200 -0.169 0.000 1.039 588 S HN 0.540 nan 8.310 nan 0.000 0.514 589 N N 3.256 121.889 118.700 -0.112 0.000 1.241 589 N HA -0.251 4.461 4.740 -0.046 0.000 0.135 589 N C 0.431 175.918 175.510 -0.039 0.000 0.723 589 N CA 2.111 55.118 53.050 -0.072 0.000 0.950 589 N CB -1.218 37.226 38.487 -0.072 0.000 1.215 589 N HN 0.651 nan 8.380 nan 0.000 0.520 590 N N 0.734 119.415 118.700 -0.032 0.000 2.322 590 N HA 0.135 4.847 4.740 -0.046 0.000 0.194 590 N C -0.518 174.991 175.510 -0.002 0.000 1.126 590 N CA 0.105 53.148 53.050 -0.010 0.000 0.845 590 N CB 0.124 38.602 38.487 -0.015 0.000 0.976 590 N HN 0.284 nan 8.380 nan 0.000 0.475 591 S N 0.420 116.111 115.700 -0.015 0.000 2.580 591 S HA 0.050 4.492 4.470 -0.046 0.000 0.274 591 S C -0.085 174.522 174.600 0.012 0.000 1.329 591 S CA -0.676 57.518 58.200 -0.009 0.000 1.036 591 S CB 1.071 64.254 63.200 -0.029 0.000 0.919 591 S HN 0.441 nan 8.310 nan 0.000 0.515 592 Q N 2.098 121.913 119.800 0.024 0.000 2.297 592 Q HA 0.401 4.713 4.340 -0.046 0.000 0.267 592 Q C -0.685 175.353 176.000 0.063 0.000 1.006 592 Q CA -0.363 55.471 55.803 0.051 0.000 0.896 592 Q CB 0.388 29.154 28.738 0.047 0.000 1.186 592 Q HN 0.568 nan 8.270 nan 0.000 0.392 593 V N 0.648 120.637 119.914 0.126 0.000 2.962 593 V HA 0.737 4.829 4.120 -0.046 0.000 0.313 593 V C -1.320 174.955 176.094 0.302 0.000 1.099 593 V CA -1.004 61.421 62.300 0.208 0.000 0.971 593 V CB 2.175 34.135 31.823 0.228 0.000 1.028 593 V HN 0.801 nan 8.190 nan 0.000 0.430 594 K N 2.663 123.269 120.400 0.344 0.000 2.469 594 K HA 0.764 5.057 4.320 -0.046 0.000 0.254 594 K C -1.804 175.075 176.600 0.464 0.000 0.939 594 K CA -0.379 56.039 56.287 0.218 0.000 0.812 594 K CB 2.794 35.209 32.500 -0.141 0.000 1.301 594 K HN 0.978 nan 8.250 nan 0.000 0.433 595 W N -0.385 121.040 121.300 0.209 0.000 3.167 595 W HA 0.644 5.277 4.660 -0.045 0.000 0.324 595 W C -0.953 175.627 176.519 0.101 0.000 1.230 595 W CA -1.128 56.253 57.345 0.061 0.000 1.184 595 W CB 0.575 29.914 29.460 -0.201 0.000 1.414 595 W HN 0.614 nan 8.180 nan 0.000 0.551 596 G N 1.371 110.338 108.800 0.279 0.000 2.367 596 G HA2 0.568 4.500 3.960 -0.046 0.000 0.314 596 G HA3 0.568 4.500 3.960 -0.046 0.000 0.314 596 G C -1.261 173.846 174.900 0.344 0.000 1.130 596 G CA -0.832 44.397 45.100 0.216 0.000 0.864 596 G HN 0.524 nan 8.290 nan 0.000 0.486 597 S N -0.820 115.114 115.700 0.390 0.000 2.536 597 S HA 0.754 5.196 4.470 -0.046 0.000 0.298 597 S C -0.111 174.720 174.600 0.386 0.000 1.083 597 S CA -0.583 57.909 58.200 0.488 0.000 0.995 597 S CB 1.842 65.507 63.200 0.775 0.000 1.058 597 S HN 1.193 nan 8.310 nan 0.000 0.488 598 V N 0.364 120.467 119.914 0.314 0.000 3.078 598 V HA 0.805 4.897 4.120 -0.046 0.000 0.311 598 V C -1.489 174.736 176.094 0.218 0.000 1.138 598 V CA -1.052 61.380 62.300 0.220 0.000 1.007 598 V CB 1.739 33.619 31.823 0.096 0.000 1.045 598 V HN 0.654 nan 8.190 nan 0.000 0.432 599 L N 2.981 124.289 121.223 0.141 0.000 2.319 599 L HA 0.764 5.076 4.340 -0.046 0.000 0.281 599 L C -0.835 176.074 176.870 0.064 0.000 1.005 599 L CA -0.100 54.814 54.840 0.124 0.000 0.828 599 L CB 1.021 43.139 42.059 0.099 0.000 1.227 599 L HN 0.764 nan 8.230 nan 0.000 0.415 600 L N 3.615 124.875 121.223 0.062 0.000 2.323 600 L HA 0.630 4.943 4.340 -0.046 0.000 0.265 600 L C -0.216 176.702 176.870 0.079 0.000 1.012 600 L CA -0.804 54.069 54.840 0.054 0.000 0.820 600 L CB 2.158 44.250 42.059 0.054 0.000 1.334 600 L HN 0.530 nan 8.230 nan 0.000 0.427 601 E N 0.410 120.662 120.200 0.087 0.000 2.243 601 E HA 0.454 4.777 4.350 -0.046 0.000 0.260 601 E C -0.859 175.827 176.600 0.142 0.000 0.985 601 E CA -1.057 55.416 56.400 0.122 0.000 0.858 601 E CB 1.523 31.274 29.700 0.085 0.000 1.210 601 E HN 0.374 nan 8.360 nan 0.000 0.411 602 R N 0.076 120.677 120.500 0.168 0.000 2.583 602 R HA 0.075 4.388 4.340 -0.046 0.000 0.274 602 R C 0.903 177.255 176.300 0.085 0.000 0.998 602 R CA 1.345 57.527 56.100 0.137 0.000 1.081 602 R CB -0.000 30.343 30.300 0.072 0.000 0.940 602 R HN 0.903 nan 8.270 nan 0.000 0.413 603 G N 1.545 110.394 108.800 0.082 0.000 2.253 603 G HA2 -0.315 3.618 3.960 -0.046 0.000 0.251 603 G HA3 -0.315 3.618 3.960 -0.046 0.000 0.251 603 G C 0.140 175.074 174.900 0.056 0.000 0.998 603 G CA -0.011 45.122 45.100 0.055 0.000 0.621 603 G HN 0.584 nan 8.290 nan 0.000 0.524 604 Q N 0.588 120.427 119.800 0.065 0.000 2.317 604 Q HA 0.621 4.934 4.340 -0.046 0.000 0.229 604 Q C 0.419 176.462 176.000 0.071 0.000 0.984 604 Q CA 0.363 56.198 55.803 0.052 0.000 0.911 604 Q CB 1.508 30.271 28.738 0.041 0.000 1.217 604 Q HN 0.745 nan 8.270 nan 0.000 0.501 605 S N -0.970 114.767 115.700 0.062 0.000 2.720 605 S HA 0.887 5.329 4.470 -0.046 0.000 0.287 605 S C -1.537 173.112 174.600 0.081 0.000 1.168 605 S CA -0.876 57.383 58.200 0.098 0.000 0.832 605 S CB 1.775 65.042 63.200 0.110 0.000 1.166 605 S HN 0.721 nan 8.310 nan 0.000 0.493 606 A N 0.549 123.457 122.820 0.147 0.000 2.427 606 A HA 0.768 5.060 4.320 -0.046 0.000 0.298 606 A C -0.683 177.043 177.584 0.238 0.000 1.036 606 A CA -0.683 51.436 52.037 0.138 0.000 0.701 606 A CB 1.563 20.627 19.000 0.107 0.000 1.250 606 A HN 0.763 nan 8.150 nan 0.000 0.412 607 T N 2.050 116.709 114.554 0.176 0.000 2.772 607 T HA 0.625 4.948 4.350 -0.046 0.000 0.288 607 T C 0.051 174.833 174.700 0.137 0.000 0.994 607 T CA 0.091 62.301 62.100 0.183 0.000 0.951 607 T CB 1.272 70.212 68.868 0.120 0.000 0.933 607 T HN 1.172 nan 8.240 nan 0.000 0.447 608 A N 3.131 126.040 122.820 0.149 0.000 2.292 608 A HA 0.681 4.974 4.320 -0.046 0.000 0.319 608 A C 0.273 177.722 177.584 -0.224 0.000 1.206 608 A CA -0.609 51.360 52.037 -0.113 0.000 0.835 608 A CB 0.497 19.365 19.000 -0.220 0.000 1.164 608 A HN 0.670 nan 8.150 nan 0.000 0.505 609 T N 3.084 117.462 114.554 -0.292 0.000 2.809 609 T HA 0.485 4.808 4.350 -0.046 0.000 0.296 609 T C -1.234 173.325 174.700 -0.235 0.000 1.015 609 T CA 0.213 62.212 62.100 -0.169 0.000 0.954 609 T CB -0.069 68.749 68.868 -0.084 0.000 0.950 609 T HN 0.412 nan 8.240 nan 0.000 0.450 610 Y N 2.461 122.794 120.300 0.054 0.000 2.328 610 Y HA 0.549 5.072 4.550 -0.045 0.000 0.337 610 Y C 1.288 177.205 175.900 0.029 0.000 1.008 610 Y CA -0.840 57.292 58.100 0.053 0.000 1.129 610 Y CB 1.232 39.739 38.460 0.079 0.000 1.185 610 Y HN 0.655 nan 8.280 nan 0.000 0.476 611 T N -1.888 112.763 114.554 0.161 0.000 2.773 611 T HA 0.378 4.701 4.350 -0.046 0.000 0.278 611 T C -0.029 174.725 174.700 0.090 0.000 1.011 611 T CA -1.133 61.024 62.100 0.094 0.000 1.014 611 T CB 1.287 70.180 68.868 0.040 0.000 1.293 611 T HN 0.535 nan 8.240 nan 0.000 0.554 612 N N -0.338 118.397 118.700 0.059 0.000 2.735 612 N HA -0.130 4.583 4.740 -0.046 0.000 0.248 612 N C -0.772 174.773 175.510 0.059 0.000 1.083 612 N CA 0.325 53.405 53.050 0.050 0.000 0.703 612 N CB -1.790 36.724 38.487 0.045 0.000 1.005 612 N HN 0.676 nan 8.380 nan 0.000 0.550 613 L N -0.127 121.132 121.223 0.060 0.000 2.397 613 L HA 0.176 4.489 4.340 -0.046 0.000 0.271 613 L C 1.497 178.382 176.870 0.026 0.000 1.148 613 L CA -0.268 54.607 54.840 0.057 0.000 0.825 613 L CB 0.923 43.018 42.059 0.059 0.000 1.117 613 L HN 0.244 nan 8.230 nan 0.000 0.456 614 Q N 0.940 120.761 119.800 0.035 0.000 2.342 614 Q HA 0.149 4.462 4.340 -0.046 0.000 0.261 614 Q C 0.348 176.378 176.000 0.049 0.000 0.841 614 Q CA 0.421 56.247 55.803 0.037 0.000 0.969 614 Q CB 0.640 29.414 28.738 0.060 0.000 1.136 614 Q HN 0.669 nan 8.270 nan 0.000 0.528 615 N N 0.395 119.135 118.700 0.066 0.000 2.197 615 N HA 0.148 4.861 4.740 -0.046 0.000 0.228 615 N C -0.474 175.137 175.510 0.169 0.000 1.212 615 N CA 0.063 53.215 53.050 0.169 0.000 0.883 615 N CB 1.430 40.021 38.487 0.174 0.000 1.107 615 N HN -0.117 nan 8.380 nan 0.000 0.519 616 S N 0.705 116.362 115.700 -0.071 0.000 2.475 616 S HA 0.624 5.067 4.470 -0.046 0.000 0.298 616 S C -1.015 173.394 174.600 -0.319 0.000 1.119 616 S CA -0.369 57.849 58.200 0.029 0.000 1.085 616 S CB 0.960 64.281 63.200 0.202 0.000 1.028 616 S HN 0.136 nan 8.310 nan 0.000 0.489 617 Y N 0.457 120.875 120.300 0.196 0.000 2.588 617 Y HA 0.510 5.033 4.550 -0.045 0.000 0.343 617 Y C -1.036 174.996 175.900 0.220 0.000 1.065 617 Y CA -1.236 56.972 58.100 0.182 0.000 1.038 617 Y CB 1.183 39.714 38.460 0.118 0.000 1.297 617 Y HN 0.678 nan 8.280 nan 0.000 0.467 618 Y N 2.025 122.485 120.300 0.266 0.000 2.326 618 Y HA 0.369 4.891 4.550 -0.046 0.000 0.329 618 Y C -0.002 176.002 175.900 0.173 0.000 0.973 618 Y CA -1.464 56.755 58.100 0.198 0.000 1.162 618 Y CB 0.972 39.583 38.460 0.251 0.000 1.147 618 Y HN 0.854 nan 8.280 nan 0.000 0.456 619 N N 4.437 122.856 118.700 -0.469 0.000 2.721 619 N HA -0.253 4.460 4.740 -0.046 0.000 0.249 619 N C 0.904 176.354 175.510 -0.101 0.000 1.072 619 N CA 0.797 53.626 53.050 -0.367 0.000 0.710 619 N CB -0.899 37.238 38.487 -0.583 0.000 0.993 619 N HN 1.292 nan 8.380 nan 0.000 0.547 620 G N -0.012 108.789 108.800 0.002 0.000 2.212 620 G HA2 -0.386 3.547 3.960 -0.046 0.000 0.266 620 G HA3 -0.386 3.547 3.960 -0.046 0.000 0.266 620 G C 0.049 175.059 174.900 0.184 0.000 0.978 620 G CA 0.860 45.976 45.100 0.027 0.000 0.632 620 G HN 0.553 nan 8.290 nan 0.000 0.537 621 K N 1.106 121.642 120.400 0.226 0.000 2.258 621 K HA 0.436 4.729 4.320 -0.046 0.000 0.284 621 K C 0.664 177.470 176.600 0.343 0.000 1.051 621 K CA -0.670 55.773 56.287 0.260 0.000 0.923 621 K CB 0.423 33.045 32.500 0.203 0.000 1.046 621 K HN 0.191 nan 8.250 nan 0.000 0.474 622 K N 5.122 125.698 120.400 0.293 0.000 2.451 622 K HA 0.043 4.335 4.320 -0.046 0.000 0.280 622 K C -0.532 176.071 176.600 0.004 0.000 1.020 622 K CA -0.041 56.240 56.287 -0.011 0.000 1.008 622 K CB 0.387 32.884 32.500 -0.004 0.000 0.917 622 K HN 0.566 nan 8.250 nan 0.000 0.478 623 I N 4.319 124.848 120.570 -0.068 0.000 2.325 623 I HA -0.023 4.120 4.170 -0.046 0.000 0.291 623 I C 1.202 177.340 176.117 0.034 0.000 1.019 623 I CA -0.131 61.210 61.300 0.068 0.000 1.302 623 I CB 1.607 39.697 38.000 0.150 0.000 1.401 623 I HN 0.778 nan 8.210 nan 0.000 0.485 624 S N 4.874 120.622 115.700 0.081 0.000 2.497 624 S HA 0.164 4.607 4.470 -0.046 0.000 0.221 624 S C 0.456 175.102 174.600 0.077 0.000 1.037 624 S CA -0.062 58.176 58.200 0.063 0.000 0.920 624 S CB 0.362 63.599 63.200 0.062 0.000 0.800 624 S HN 0.674 nan 8.310 nan 0.000 0.505 625 K N 0.048 120.520 120.400 0.120 0.000 2.551 625 K HA 0.645 4.938 4.320 -0.046 0.000 0.269 625 K C -2.209 174.496 176.600 0.175 0.000 0.949 625 K CA -0.861 55.490 56.287 0.107 0.000 0.849 625 K CB 1.714 34.208 32.500 -0.010 0.000 1.411 625 K HN 0.250 nan 8.250 nan 0.000 0.432 626 I N 3.038 123.689 120.570 0.135 0.000 2.534 626 I HA 0.304 4.447 4.170 -0.046 0.000 0.288 626 I C -1.010 175.243 176.117 0.226 0.000 1.077 626 I CA -1.179 60.155 61.300 0.056 0.000 1.051 626 I CB 2.223 40.100 38.000 -0.205 0.000 1.234 626 I HN 0.226 nan 8.210 nan 0.000 0.425 627 V N 6.575 126.649 119.914 0.267 0.000 2.384 627 V HA 0.371 4.463 4.120 -0.046 0.000 0.287 627 V C -1.121 175.152 176.094 0.298 0.000 1.020 627 V CA -0.611 61.839 62.300 0.251 0.000 0.850 627 V CB 1.579 33.544 31.823 0.236 0.000 0.987 627 V HN 0.555 nan 8.190 nan 0.000 0.436 628 Y N 4.531 124.919 120.300 0.148 0.000 2.346 628 Y HA 0.514 5.037 4.550 -0.046 0.000 0.332 628 Y C -0.080 175.807 175.900 -0.023 0.000 0.985 628 Y CA -0.822 57.337 58.100 0.098 0.000 1.112 628 Y CB 1.527 40.091 38.460 0.174 0.000 1.170 628 Y HN 0.559 nan 8.280 nan 0.000 0.447 629 K N 5.867 126.403 120.400 0.226 0.000 2.235 629 K HA 0.352 4.644 4.320 -0.046 0.000 0.266 629 K C -2.069 174.622 176.600 0.150 0.000 0.980 629 K CA -0.547 55.849 56.287 0.183 0.000 0.849 629 K CB 0.775 33.345 32.500 0.117 0.000 1.098 629 K HN 0.628 nan 8.250 nan 0.000 0.445 630 Y N 1.871 122.355 120.300 0.306 0.000 2.331 630 Y HA 0.277 4.800 4.550 -0.045 0.000 0.338 630 Y C -0.030 175.972 175.900 0.170 0.000 0.976 630 Y CA -0.609 57.654 58.100 0.272 0.000 1.137 630 Y CB 2.130 40.700 38.460 0.184 0.000 1.172 630 Y HN 0.405 nan 8.280 nan 0.000 0.478 631 T N 3.068 117.794 114.554 0.287 0.000 2.841 631 T HA 0.373 4.696 4.350 -0.046 0.000 0.283 631 T C -0.501 174.314 174.700 0.192 0.000 1.000 631 T CA -0.762 61.453 62.100 0.192 0.000 0.977 631 T CB 1.421 70.365 68.868 0.127 0.000 0.979 631 T HN 0.259 nan 8.240 nan 0.000 0.446 632 V N 3.729 123.744 119.914 0.169 0.000 2.446 632 V HA 0.071 4.164 4.120 -0.046 0.000 0.276 632 V C 0.753 176.952 176.094 0.175 0.000 1.030 632 V CA -0.410 62.006 62.300 0.192 0.000 1.033 632 V CB 0.452 32.397 31.823 0.203 0.000 0.993 632 V HN 0.823 nan 8.190 nan 0.000 0.477 633 D N 7.682 128.199 120.400 0.195 0.000 2.434 633 D HA 0.078 4.690 4.640 -0.046 0.000 0.252 633 D C -1.478 174.887 176.300 0.107 0.000 1.185 633 D CA -1.620 52.465 54.000 0.142 0.000 0.886 633 D CB 1.873 42.778 40.800 0.175 0.000 1.148 633 D HN 0.250 nan 8.370 nan 0.000 0.483 634 P HA -0.117 nan 4.420 nan 0.000 0.219 634 P C 0.708 177.990 177.300 -0.030 0.000 1.146 634 P CA 1.255 64.359 63.100 0.006 0.000 0.808 634 P CB 0.234 31.932 31.700 -0.005 0.000 0.779 635 K N -0.782 119.612 120.400 -0.010 0.000 2.555 635 K HA 0.083 4.376 4.320 -0.046 0.000 0.193 635 K C 0.450 177.059 176.600 0.014 0.000 1.032 635 K CA 0.173 56.447 56.287 -0.021 0.000 1.004 635 K CB -0.252 32.223 32.500 -0.041 0.000 0.804 635 K HN 0.125 nan 8.250 nan 0.000 0.496 636 S N 1.527 117.247 115.700 0.033 0.000 2.549 636 S HA 0.031 4.474 4.470 -0.046 0.000 0.286 636 S C 0.700 175.160 174.600 -0.233 0.000 1.314 636 S CA 0.195 58.416 58.200 0.034 0.000 1.062 636 S CB 0.777 64.049 63.200 0.121 0.000 0.865 636 S HN 0.205 nan 8.310 nan 0.000 0.498 637 K N 1.255 121.585 120.400 -0.118 0.000 2.372 637 K HA 0.133 4.425 4.320 -0.046 0.000 0.200 637 K C -0.100 176.417 176.600 -0.139 0.000 1.022 637 K CA -0.188 56.011 56.287 -0.147 0.000 1.125 637 K CB -0.072 32.413 32.500 -0.026 0.000 0.855 637 K HN 0.657 nan 8.250 nan 0.000 0.524 638 F N 0.671 120.638 119.950 0.028 0.000 2.595 638 F HA -0.007 4.492 4.527 -0.046 0.000 0.359 638 F C 1.254 177.071 175.800 0.028 0.000 1.147 638 F CA -0.386 57.630 58.000 0.027 0.000 1.341 638 F CB 0.391 39.410 39.000 0.030 0.000 1.104 638 F HN -0.109 nan 8.300 nan 0.000 0.603 639 Q N 2.381 122.329 119.800 0.245 0.000 2.167 639 Q HA 0.051 4.363 4.340 -0.046 0.000 0.202 639 Q C 1.403 177.523 176.000 0.199 0.000 0.970 639 Q CA 0.903 56.794 55.803 0.147 0.000 0.855 639 Q CB -0.312 28.489 28.738 0.106 0.000 0.911 639 Q HN 0.977 nan 8.270 nan 0.000 0.438 640 G N 0.158 109.171 108.800 0.354 0.000 2.611 640 G HA2 0.005 3.938 3.960 -0.046 0.000 0.273 640 G HA3 0.005 3.938 3.960 -0.046 0.000 0.273 640 G C 0.183 175.328 174.900 0.408 0.000 1.305 640 G CA -0.323 44.952 45.100 0.291 0.000 1.010 640 G HN 0.172 nan 8.290 nan 0.000 0.509 641 Q N -1.127 118.840 119.800 0.278 0.000 2.189 641 Q HA 0.141 4.453 4.340 -0.046 0.000 0.223 641 Q C -0.143 176.010 176.000 0.255 0.000 0.828 641 Q CA 0.059 56.028 55.803 0.276 0.000 0.967 641 Q CB 0.844 29.662 28.738 0.133 0.000 1.139 641 Q HN 0.186 nan 8.270 nan 0.000 0.497 642 K N 0.948 121.447 120.400 0.164 0.000 2.328 642 K HA 0.604 4.897 4.320 -0.046 0.000 0.246 642 K C -0.841 175.709 176.600 -0.083 0.000 0.955 642 K CA -0.761 55.563 56.287 0.062 0.000 0.817 642 K CB 2.825 35.350 32.500 0.041 0.000 1.208 642 K HN -0.222 nan 8.250 nan 0.000 0.432 643 V N 1.527 121.412 119.914 -0.049 0.000 2.709 643 V HA 0.334 4.427 4.120 -0.046 0.000 0.308 643 V C -1.347 174.788 176.094 0.067 0.000 1.062 643 V CA -1.016 61.221 62.300 -0.105 0.000 0.901 643 V CB 2.130 33.862 31.823 -0.152 0.000 1.003 643 V HN 0.832 nan 8.190 nan 0.000 0.425 644 W N 6.551 127.805 121.300 -0.078 0.000 2.390 644 W HA 0.728 5.361 4.660 -0.045 0.000 0.312 644 W C -1.523 174.987 176.519 -0.016 0.000 1.123 644 W CA -1.037 56.296 57.345 -0.020 0.000 1.202 644 W CB 0.921 30.385 29.460 0.007 0.000 1.251 644 W HN 0.421 nan 8.180 nan 0.000 0.511 645 L N 6.779 127.719 121.223 -0.471 0.000 2.333 645 L HA 0.584 4.897 4.340 -0.046 0.000 0.280 645 L C 0.528 176.897 176.870 -0.836 0.000 1.004 645 L CA -1.025 53.417 54.840 -0.664 0.000 0.820 645 L CB 1.587 43.437 42.059 -0.349 0.000 1.247 645 L HN 0.737 nan 8.230 nan 0.000 0.416 646 G N 4.986 113.127 108.800 -1.100 0.000 2.468 646 G HA2 0.607 4.540 3.960 -0.046 0.000 0.315 646 G HA3 0.607 4.540 3.960 -0.046 0.000 0.315 646 G C -0.580 173.810 174.900 -0.851 0.000 1.203 646 G CA -0.325 44.272 45.100 -0.840 0.000 0.962 646 G HN 0.476 nan 8.290 nan 0.000 0.476 647 I N 2.901 123.174 120.570 -0.494 0.000 2.307 647 I HA 0.274 4.417 4.170 -0.046 0.000 0.289 647 I C -0.345 175.628 176.117 -0.241 0.000 1.021 647 I CA -0.659 60.363 61.300 -0.464 0.000 1.224 647 I CB 0.964 38.770 38.000 -0.324 0.000 1.376 647 I HN 0.267 nan 8.210 nan 0.000 0.470 648 F N 3.436 123.482 119.950 0.161 0.000 2.506 648 F HA 0.043 4.543 4.527 -0.046 0.000 0.351 648 F C 2.100 178.060 175.800 0.267 0.000 1.136 648 F CA -0.260 57.894 58.000 0.257 0.000 1.298 648 F CB 0.421 39.547 39.000 0.209 0.000 1.145 648 F HN 0.555 nan 8.300 nan 0.000 0.593 649 T N -2.778 112.013 114.554 0.395 0.000 2.867 649 T HA -0.160 4.163 4.350 -0.046 0.000 0.268 649 T C 0.560 175.445 174.700 0.307 0.000 1.057 649 T CA 0.853 63.135 62.100 0.304 0.000 1.136 649 T CB -0.290 68.673 68.868 0.159 0.000 0.874 649 T HN 0.488 nan 8.240 nan 0.000 0.466 650 D N 3.350 123.898 120.400 0.247 0.000 2.365 650 D HA 0.189 4.801 4.640 -0.046 0.000 0.237 650 D C -1.247 175.078 176.300 0.042 0.000 1.190 650 D CA -2.661 51.412 54.000 0.122 0.000 0.867 650 D CB 1.687 42.537 40.800 0.084 0.000 1.050 650 D HN 0.085 nan 8.370 nan 0.000 0.491 651 P HA -0.192 nan 4.420 nan 0.000 0.217 651 P C 1.155 178.334 177.300 -0.202 0.000 1.148 651 P CA 1.336 64.123 63.100 -0.521 0.000 0.828 651 P CB -0.145 30.989 31.700 -0.942 0.000 0.783 652 T N -3.151 111.279 114.554 -0.206 0.000 3.051 652 T HA -0.007 4.315 4.350 -0.046 0.000 0.269 652 T C 1.870 176.531 174.700 -0.066 0.000 1.127 652 T CA 0.506 62.437 62.100 -0.283 0.000 1.107 652 T CB -1.008 67.649 68.868 -0.351 0.000 0.898 652 T HN 0.080 nan 8.240 nan 0.000 0.517 653 L N 0.354 121.593 121.223 0.026 0.000 2.509 653 L HA 0.319 4.631 4.340 -0.046 0.000 0.222 653 L C 2.059 179.091 176.870 0.269 0.000 1.123 653 L CA 0.378 55.294 54.840 0.127 0.000 0.856 653 L CB -0.964 41.057 42.059 -0.064 0.000 0.985 653 L HN 0.669 nan 8.230 nan 0.000 0.456 654 G N 0.331 109.223 108.800 0.154 0.000 2.523 654 G HA2 -0.299 3.634 3.960 -0.046 0.000 0.271 654 G HA3 -0.299 3.634 3.960 -0.046 0.000 0.271 654 G C -0.368 174.569 174.900 0.061 0.000 1.146 654 G CA -0.011 45.084 45.100 -0.008 0.000 0.961 654 G HN 0.171 nan 8.290 nan 0.000 0.549 655 V N -0.338 119.394 119.914 -0.304 0.000 3.178 655 V HA 0.741 4.834 4.120 -0.046 0.000 0.302 655 V C -1.685 174.204 176.094 -0.342 0.000 1.262 655 V CA -0.320 61.729 62.300 -0.418 0.000 1.030 655 V CB 2.043 33.421 31.823 -0.743 0.000 1.074 655 V HN 1.523 nan 8.190 nan 0.000 0.438 656 F N 4.457 124.129 119.950 -0.463 0.000 2.449 656 F HA 0.876 5.376 4.527 -0.046 0.000 0.342 656 F C 0.089 175.545 175.800 -0.573 0.000 1.127 656 F CA 0.009 57.796 58.000 -0.354 0.000 0.975 656 F CB 1.554 40.352 39.000 -0.337 0.000 1.146 656 F HN 0.778 nan 8.300 nan 0.000 0.444 657 A N 3.996 126.336 122.820 -0.800 0.000 2.342 657 A HA 0.750 5.042 4.320 -0.046 0.000 0.323 657 A C -0.973 176.344 177.584 -0.444 0.000 1.125 657 A CA -0.522 51.212 52.037 -0.506 0.000 0.785 657 A CB 1.445 20.284 19.000 -0.268 0.000 1.221 657 A HN 0.686 nan 8.150 nan 0.000 0.463 658 S N 0.647 116.252 115.700 -0.159 0.000 2.572 658 S HA 0.611 5.053 4.470 -0.046 0.000 0.274 658 S C -0.070 174.520 174.600 -0.018 0.000 1.150 658 S CA 0.322 58.540 58.200 0.029 0.000 0.944 658 S CB 1.515 64.987 63.200 0.453 0.000 1.071 658 S HN 1.831 nan 8.310 nan 0.000 0.479 659 A N 3.502 126.240 122.820 -0.136 0.000 2.538 659 A HA 0.330 4.623 4.320 -0.046 0.000 0.269 659 A C -0.254 177.316 177.584 -0.022 0.000 1.231 659 A CA -0.210 51.654 52.037 -0.289 0.000 0.948 659 A CB -0.170 18.276 19.000 -0.923 0.000 1.110 659 A HN 0.850 nan 8.150 nan 0.000 0.529 660 Y N 2.247 122.525 120.300 -0.036 0.000 2.569 660 Y HA 0.285 4.808 4.550 -0.045 0.000 0.332 660 Y C 1.067 176.966 175.900 -0.001 0.000 1.120 660 Y CA 0.899 59.005 58.100 0.009 0.000 1.416 660 Y CB 0.752 39.246 38.460 0.056 0.000 1.210 660 Y HN 0.165 nan 8.280 nan 0.000 0.528 661 T N 1.791 116.090 114.554 -0.426 0.000 3.331 661 T HA 0.451 4.774 4.350 -0.046 0.000 0.282 661 T C 0.982 175.326 174.700 -0.592 0.000 1.010 661 T CA -0.032 61.814 62.100 -0.424 0.000 0.928 661 T CB -0.261 68.496 68.868 -0.185 0.000 1.154 661 T HN 1.174 nan 8.240 nan 0.000 0.516 662 G N 0.797 108.840 108.800 -1.261 0.000 2.259 662 G HA2 -0.167 3.766 3.960 -0.046 0.000 0.217 662 G HA3 -0.167 3.766 3.960 -0.046 0.000 0.217 662 G C -0.193 174.528 174.900 -0.299 0.000 1.001 662 G CA -0.400 44.246 45.100 -0.756 0.000 0.627 662 G HN 0.630 nan 8.290 nan 0.000 0.501 663 Q N 0.342 120.045 119.800 -0.161 0.000 2.397 663 Q HA 0.611 4.923 4.340 -0.046 0.000 0.275 663 Q C 0.477 176.629 176.000 0.253 0.000 1.090 663 Q CA -0.275 55.590 55.803 0.104 0.000 0.809 663 Q CB 2.643 31.399 28.738 0.031 0.000 1.362 663 Q HN 0.916 nan 8.270 nan 0.000 0.431 664 V N -1.206 118.836 119.914 0.215 0.000 3.051 664 V HA 0.433 4.526 4.120 -0.046 0.000 0.306 664 V C -0.069 176.093 176.094 0.113 0.000 1.083 664 V CA -0.317 62.081 62.300 0.164 0.000 1.104 664 V CB 0.629 32.507 31.823 0.091 0.000 1.027 664 V HN 0.724 nan 8.190 nan 0.000 0.483 665 E N 1.066 121.321 120.200 0.092 0.000 2.293 665 E HA 0.507 4.830 4.350 -0.046 0.000 0.270 665 E C -1.141 175.486 176.600 0.045 0.000 0.879 665 E CA -0.939 55.504 56.400 0.072 0.000 0.756 665 E CB 2.584 32.340 29.700 0.094 0.000 1.208 665 E HN 0.688 nan 8.360 nan 0.000 0.428 666 K N 1.691 122.112 120.400 0.036 0.000 2.118 666 K HA 0.260 4.553 4.320 -0.046 0.000 0.264 666 K C -0.167 176.445 176.600 0.020 0.000 1.000 666 K CA -0.638 55.662 56.287 0.021 0.000 0.929 666 K CB 0.536 33.048 32.500 0.020 0.000 1.021 666 K HN 0.465 nan 8.250 nan 0.000 0.463 667 N N 0.826 119.532 118.700 0.011 0.000 2.716 667 N HA -0.200 4.513 4.740 -0.046 0.000 0.250 667 N C -0.570 174.950 175.510 0.017 0.000 1.033 667 N CA 1.072 54.128 53.050 0.010 0.000 0.727 667 N CB -1.065 37.428 38.487 0.009 0.000 0.950 667 N HN 0.601 nan 8.380 nan 0.000 0.541 668 T N -0.906 113.661 114.554 0.022 0.000 2.948 668 T HA 0.725 5.047 4.350 -0.046 0.000 0.285 668 T C -0.126 174.590 174.700 0.025 0.000 1.019 668 T CA 0.203 62.327 62.100 0.041 0.000 1.013 668 T CB 1.527 70.436 68.868 0.070 0.000 1.117 668 T HN 0.429 nan 8.240 nan 0.000 0.533 669 S N 1.547 117.276 115.700 0.049 0.000 2.595 669 S HA 0.647 5.090 4.470 -0.046 0.000 0.270 669 S C -1.669 172.957 174.600 0.043 0.000 1.145 669 S CA -0.922 57.257 58.200 -0.035 0.000 0.825 669 S CB 0.971 64.184 63.200 0.021 0.000 1.107 669 S HN 0.919 nan 8.310 nan 0.000 0.461 670 I N 1.435 121.887 120.570 -0.197 0.000 2.586 670 I HA 0.699 4.841 4.170 -0.046 0.000 0.288 670 I C -2.279 173.639 176.117 -0.332 0.000 1.147 670 I CA -0.675 60.613 61.300 -0.020 0.000 1.047 670 I CB 1.011 39.000 38.000 -0.018 0.000 1.244 670 I HN 0.721 nan 8.210 nan 0.000 0.429 671 F N 7.568 127.591 119.950 0.122 0.000 2.540 671 F HA 0.603 5.102 4.527 -0.046 0.000 0.317 671 F C -0.474 175.387 175.800 0.101 0.000 1.104 671 F CA -0.709 57.329 58.000 0.064 0.000 0.913 671 F CB 2.060 41.081 39.000 0.035 0.000 1.170 671 F HN 0.084 nan 8.300 nan 0.000 0.450 672 I N 2.846 123.592 120.570 0.292 0.000 2.436 672 I HA 0.284 4.426 4.170 -0.046 0.000 0.289 672 I C -0.210 176.074 176.117 0.280 0.000 1.010 672 I CA -1.005 60.472 61.300 0.294 0.000 1.098 672 I CB 1.682 39.914 38.000 0.387 0.000 1.266 672 I HN 0.539 nan 8.210 nan 0.000 0.434 673 K N 6.422 126.967 120.400 0.242 0.000 2.249 673 K HA 0.312 4.605 4.320 -0.046 0.000 0.280 673 K C -0.528 176.219 176.600 0.245 0.000 1.033 673 K CA -0.319 56.082 56.287 0.190 0.000 0.946 673 K CB 0.818 33.383 32.500 0.108 0.000 1.005 673 K HN 0.552 nan 8.250 nan 0.000 0.469 674 N N 4.063 122.904 118.700 0.235 0.000 2.399 674 N HA 0.178 4.890 4.740 -0.046 0.000 0.280 674 N C -1.432 174.078 175.510 -0.001 0.000 1.008 674 N CA -0.542 52.647 53.050 0.232 0.000 0.894 674 N CB 1.889 40.652 38.487 0.460 0.000 1.273 674 N HN 0.568 nan 8.380 nan 0.000 0.486 675 E N 2.006 122.122 120.200 -0.140 0.000 2.191 675 E HA 0.430 4.753 4.350 -0.046 0.000 0.263 675 E C -1.163 175.245 176.600 -0.320 0.000 0.881 675 E CA -0.652 55.587 56.400 -0.268 0.000 0.757 675 E CB 1.418 31.055 29.700 -0.106 0.000 1.147 675 E HN 0.449 nan 8.360 nan 0.000 0.414 676 F N -0.962 118.855 119.950 -0.222 0.000 2.613 676 F HA 0.732 5.231 4.527 -0.047 0.000 0.310 676 F C -0.598 175.197 175.800 -0.008 0.000 1.085 676 F CA -0.952 56.921 58.000 -0.211 0.000 0.945 676 F CB 1.773 40.505 39.000 -0.446 0.000 1.298 676 F HN 0.020 nan 8.300 nan 0.000 0.455 677 T N 2.340 117.020 114.554 0.209 0.000 2.921 677 T HA 0.589 4.912 4.350 -0.046 0.000 0.297 677 T C -1.452 173.257 174.700 0.014 0.000 1.013 677 T CA -0.418 61.724 62.100 0.070 0.000 0.990 677 T CB 1.076 69.867 68.868 -0.128 0.000 1.023 677 T HN 0.406 nan 8.240 nan 0.000 0.447 678 F N 2.147 121.923 119.950 -0.291 0.000 2.425 678 F HA 0.683 5.184 4.527 -0.043 0.000 0.331 678 F C -0.324 175.230 175.800 -0.411 0.000 1.085 678 F CA -1.023 56.865 58.000 -0.186 0.000 1.028 678 F CB 0.968 39.878 39.000 -0.149 0.000 1.177 678 F HN 0.467 nan 8.300 nan 0.000 0.487 679 Y N 0.193 120.543 120.300 0.084 0.000 2.499 679 Y HA 0.379 4.903 4.550 -0.045 0.000 0.347 679 Y C -0.142 175.789 175.900 0.051 0.000 0.987 679 Y CA -1.549 56.572 58.100 0.036 0.000 1.044 679 Y CB 1.199 39.672 38.460 0.022 0.000 1.245 679 Y HN 0.568 nan 8.280 nan 0.000 0.461 680 D N -0.856 119.654 120.400 0.184 0.000 2.478 680 D HA 0.095 4.708 4.640 -0.046 0.000 0.269 680 D C 0.891 177.265 176.300 0.124 0.000 1.232 680 D CA -0.479 53.603 54.000 0.137 0.000 1.059 680 D CB 0.391 41.256 40.800 0.109 0.000 1.104 680 D HN 0.734 nan 8.370 nan 0.000 0.566 681 E N -0.695 119.562 120.200 0.096 0.000 2.219 681 E HA -0.264 4.058 4.350 -0.046 0.000 0.198 681 E C 0.311 176.953 176.600 0.069 0.000 0.998 681 E CA 1.252 57.697 56.400 0.076 0.000 0.818 681 E CB -0.387 29.355 29.700 0.071 0.000 0.741 681 E HN 0.401 nan 8.360 nan 0.000 0.477 682 D N 0.128 120.574 120.400 0.077 0.000 2.340 682 D HA 0.072 4.684 4.640 -0.046 0.000 0.220 682 D C 1.073 177.418 176.300 0.075 0.000 1.039 682 D CA 0.861 54.901 54.000 0.067 0.000 0.866 682 D CB 0.742 41.580 40.800 0.063 0.000 0.913 682 D HN 0.451 nan 8.370 nan 0.000 0.523 683 G N 1.872 110.734 108.800 0.103 0.000 2.136 683 G HA2 -0.305 3.627 3.960 -0.046 0.000 0.242 683 G HA3 -0.305 3.627 3.960 -0.046 0.000 0.242 683 G C 0.361 175.407 174.900 0.242 0.000 0.989 683 G CA 0.200 45.375 45.100 0.124 0.000 0.682 683 G HN 0.372 nan 8.290 nan 0.000 0.522 684 K N 0.839 121.358 120.400 0.198 0.000 2.172 684 K HA 0.540 4.832 4.320 -0.046 0.000 0.276 684 K C -2.414 174.230 176.600 0.074 0.000 1.013 684 K CA -2.229 54.147 56.287 0.148 0.000 0.913 684 K CB 1.319 33.860 32.500 0.069 0.000 1.055 684 K HN -0.025 nan 8.250 nan 0.000 0.461 685 P HA 0.010 nan 4.420 nan 0.000 0.268 685 P C -0.781 176.322 177.300 -0.327 0.000 1.204 685 P CA 0.246 63.080 63.100 -0.444 0.000 0.768 685 P CB 0.420 31.896 31.700 -0.373 0.000 0.842 686 I N 3.251 123.550 120.570 -0.451 0.000 2.325 686 I HA 0.128 4.270 4.170 -0.046 0.000 0.291 686 I C 0.939 176.639 176.117 -0.696 0.000 1.019 686 I CA -0.243 60.763 61.300 -0.491 0.000 1.302 686 I CB 0.397 38.054 38.000 -0.571 0.000 1.401 686 I HN 0.271 nan 8.210 nan 0.000 0.485 687 N N 7.734 126.178 118.700 -0.426 0.000 2.602 687 N HA 0.156 4.869 4.740 -0.046 0.000 0.238 687 N C -0.624 174.715 175.510 -0.285 0.000 1.084 687 N CA -0.317 52.538 53.050 -0.325 0.000 0.952 687 N CB 0.250 38.656 38.487 -0.135 0.000 1.244 687 N HN 0.178 nan 8.380 nan 0.000 0.512 688 F N 1.018 120.759 119.950 -0.349 0.000 2.595 688 F HA 0.058 4.558 4.527 -0.044 0.000 0.359 688 F C 1.443 177.192 175.800 -0.085 0.000 1.147 688 F CA -0.047 57.707 58.000 -0.409 0.000 1.341 688 F CB 0.420 39.184 39.000 -0.392 0.000 1.104 688 F HN 0.316 nan 8.300 nan 0.000 0.603 689 D N 3.348 123.943 120.400 0.326 0.000 2.404 689 D HA 0.107 4.719 4.640 -0.046 0.000 0.267 689 D C -0.481 175.925 176.300 0.176 0.000 1.194 689 D CA -0.250 53.882 54.000 0.220 0.000 0.910 689 D CB -0.297 40.641 40.800 0.229 0.000 1.090 689 D HN 0.526 nan 8.370 nan 0.000 0.511 690 N N 1.082 119.840 118.700 0.097 0.000 2.758 690 N HA -0.165 4.547 4.740 -0.046 0.000 0.248 690 N C -0.364 175.148 175.510 0.003 0.000 1.076 690 N CA 0.838 53.910 53.050 0.037 0.000 0.696 690 N CB -1.244 37.261 38.487 0.031 0.000 0.979 690 N HN 0.518 nan 8.380 nan 0.000 0.550 691 A N 0.291 123.068 122.820 -0.072 0.000 2.425 691 A HA 0.450 4.742 4.320 -0.046 0.000 0.249 691 A C 0.796 178.250 177.584 -0.215 0.000 1.084 691 A CA -0.101 51.800 52.037 -0.226 0.000 0.781 691 A CB 0.434 18.898 19.000 -0.895 0.000 1.019 691 A HN 0.338 nan 8.150 nan 0.000 0.490 692 L N 2.797 123.928 121.223 -0.154 0.000 2.260 692 L HA 0.296 4.608 4.340 -0.046 0.000 0.289 692 L C -0.383 176.425 176.870 -0.104 0.000 1.057 692 L CA -0.487 54.289 54.840 -0.107 0.000 0.811 692 L CB 0.837 42.857 42.059 -0.066 0.000 1.184 692 L HN 0.642 nan 8.230 nan 0.000 0.429 693 L N 3.509 124.685 121.223 -0.079 0.000 2.264 693 L HA 0.339 4.652 4.340 -0.046 0.000 0.289 693 L C 0.352 177.231 176.870 0.014 0.000 1.044 693 L CA 0.384 55.207 54.840 -0.027 0.000 0.807 693 L CB 1.696 43.761 42.059 0.010 0.000 1.192 693 L HN 0.533 nan 8.230 nan 0.000 0.425 694 S N 4.079 119.803 115.700 0.040 0.000 2.523 694 S HA 0.531 4.973 4.470 -0.046 0.000 0.275 694 S C -0.567 174.084 174.600 0.085 0.000 1.281 694 S CA -0.558 57.679 58.200 0.062 0.000 1.050 694 S CB 0.448 63.690 63.200 0.072 0.000 0.937 694 S HN 0.463 nan 8.310 nan 0.000 0.492 695 V N 5.034 125.007 119.914 0.099 0.000 2.325 695 V HA 0.724 4.817 4.120 -0.046 0.000 0.280 695 V C 0.397 176.573 176.094 0.137 0.000 1.016 695 V CA -0.363 62.002 62.300 0.108 0.000 0.818 695 V CB 0.375 32.250 31.823 0.087 0.000 1.019 695 V HN 1.035 nan 8.190 nan 0.000 0.434 696 A N 2.797 125.712 122.820 0.158 0.000 2.414 696 A HA 0.835 5.127 4.320 -0.046 0.000 0.278 696 A C 0.687 178.426 177.584 0.260 0.000 1.228 696 A CA -0.083 52.078 52.037 0.208 0.000 0.857 696 A CB 1.425 20.559 19.000 0.224 0.000 1.389 696 A HN 1.466 nan 8.150 nan 0.000 0.452 697 S N -1.671 114.247 115.700 0.363 0.000 3.614 697 S HA -0.122 4.321 4.470 -0.046 0.000 0.360 697 S C -0.143 174.678 174.600 0.369 0.000 1.023 697 S CA 0.804 59.271 58.200 0.444 0.000 1.114 697 S CB -1.811 61.664 63.200 0.460 0.000 0.907 697 S HN 0.648 nan 8.310 nan 0.000 0.470 698 L N 2.374 123.786 121.223 0.315 0.000 2.399 698 L HA 0.243 4.555 4.340 -0.046 0.000 0.257 698 L C 0.597 177.639 176.870 0.287 0.000 1.236 698 L CA -0.423 54.558 54.840 0.235 0.000 1.144 698 L CB -0.531 41.621 42.059 0.156 0.000 1.379 698 L HN 0.351 nan 8.230 nan 0.000 0.414 699 N N 2.423 121.319 118.700 0.327 0.000 2.458 699 N HA 0.207 4.920 4.740 -0.046 0.000 0.258 699 N C -0.065 175.595 175.510 0.250 0.000 1.219 699 N CA 0.096 53.358 53.050 0.352 0.000 0.902 699 N CB 0.581 39.242 38.487 0.290 0.000 1.076 699 N HN 0.377 nan 8.380 nan 0.000 0.455 700 R N 1.370 122.035 120.500 0.275 0.000 2.500 700 R HA 0.247 4.560 4.340 -0.046 0.000 0.299 700 R C -1.147 175.279 176.300 0.211 0.000 1.038 700 R CA -0.531 55.687 56.100 0.197 0.000 0.903 700 R CB 0.699 31.114 30.300 0.191 0.000 1.177 700 R HN 0.540 nan 8.270 nan 0.000 0.455 701 E N 1.225 121.483 120.200 0.098 0.000 2.284 701 E HA 0.130 4.452 4.350 -0.046 0.000 0.255 701 E C 0.703 177.313 176.600 0.016 0.000 1.052 701 E CA -0.478 55.939 56.400 0.029 0.000 0.904 701 E CB 0.505 30.088 29.700 -0.194 0.000 1.217 701 E HN 0.648 nan 8.360 nan 0.000 0.438 702 H N 0.696 119.765 119.070 -0.001 0.000 2.489 702 H HA -0.067 4.461 4.556 -0.046 0.000 0.293 702 H C 0.300 175.635 175.328 0.012 0.000 1.066 702 H CA 1.633 57.697 56.048 0.026 0.000 1.305 702 H CB 0.124 29.902 29.762 0.026 0.000 1.386 702 H HN 0.434 nan 8.280 nan 0.000 0.551 703 N N 0.019 118.321 118.700 -0.663 0.000 2.159 703 N HA 0.048 4.761 4.740 -0.046 0.000 0.217 703 N C -0.426 174.946 175.510 -0.229 0.000 1.223 703 N CA -0.108 52.688 53.050 -0.425 0.000 0.896 703 N CB 0.766 38.922 38.487 -0.553 0.000 1.064 703 N HN 0.151 nan 8.380 nan 0.000 0.518 704 S N 0.375 115.966 115.700 -0.181 0.000 2.548 704 S HA 0.694 5.137 4.470 -0.046 0.000 0.276 704 S C -1.536 173.039 174.600 -0.042 0.000 1.129 704 S CA -0.695 57.441 58.200 -0.105 0.000 0.931 704 S CB 0.898 64.030 63.200 -0.114 0.000 1.068 704 S HN 0.170 nan 8.310 nan 0.000 0.480 705 I N 3.189 123.735 120.570 -0.040 0.000 2.447 705 I HA 0.414 4.557 4.170 -0.046 0.000 0.287 705 I C -0.200 175.908 176.117 -0.015 0.000 1.023 705 I CA -0.536 60.759 61.300 -0.008 0.000 1.083 705 I CB 1.969 39.927 38.000 -0.070 0.000 1.245 705 I HN 0.638 nan 8.210 nan 0.000 0.434 706 E N 8.156 128.383 120.200 0.044 0.000 2.216 706 E HA 0.688 5.011 4.350 -0.046 0.000 0.279 706 E C -1.054 175.599 176.600 0.088 0.000 0.997 706 E CA -0.593 55.830 56.400 0.039 0.000 0.817 706 E CB 1.316 31.066 29.700 0.082 0.000 1.096 706 E HN 0.620 nan 8.360 nan 0.000 0.393 707 M N 1.581 121.239 119.600 0.097 0.000 2.644 707 M HA 0.750 5.203 4.480 -0.046 0.000 0.273 707 M C -1.743 174.646 176.300 0.148 0.000 1.253 707 M CA -1.006 54.382 55.300 0.146 0.000 0.852 707 M CB 1.914 34.582 32.600 0.114 0.000 1.708 707 M HN 0.331 nan 8.290 nan 0.000 0.471 708 A N 1.628 124.519 122.820 0.119 0.000 2.350 708 A HA 0.973 5.266 4.320 -0.046 0.000 0.324 708 A C -1.002 176.692 177.584 0.184 0.000 1.118 708 A CA -0.583 51.517 52.037 0.105 0.000 0.783 708 A CB 1.201 20.219 19.000 0.030 0.000 1.236 708 A HN 0.955 nan 8.150 nan 0.000 0.457 709 K N 0.388 120.918 120.400 0.216 0.000 2.571 709 K HA 0.528 4.820 4.320 -0.046 0.000 0.289 709 K C -1.442 175.255 176.600 0.163 0.000 1.028 709 K CA -0.775 55.641 56.287 0.216 0.000 0.895 709 K CB 0.796 33.285 32.500 -0.018 0.000 1.534 709 K HN 0.342 nan 8.250 nan 0.000 0.421 710 D N 0.661 121.037 120.400 -0.039 0.000 2.735 710 D HA -0.192 4.421 4.640 -0.046 0.000 0.235 710 D C -0.960 175.409 176.300 0.116 0.000 1.175 710 D CA 1.405 55.371 54.000 -0.057 0.000 0.683 710 D CB -1.484 39.295 40.800 -0.034 0.000 1.008 710 D HN 0.499 nan 8.370 nan 0.000 0.416 711 Y N -1.554 118.813 120.300 0.111 0.000 2.457 711 Y HA 0.617 5.140 4.550 -0.046 0.000 0.333 711 Y C 0.576 176.383 175.900 -0.155 0.000 1.119 711 Y CA -1.460 56.653 58.100 0.022 0.000 1.143 711 Y CB 0.928 39.398 38.460 0.017 0.000 1.230 711 Y HN -0.037 nan 8.280 nan 0.000 0.469 712 S N 0.848 116.283 115.700 -0.441 0.000 2.610 712 S HA 0.830 5.272 4.470 -0.046 0.000 0.273 712 S C 0.353 174.909 174.600 -0.072 0.000 1.274 712 S CA -0.031 57.858 58.200 -0.519 0.000 1.023 712 S CB 0.754 63.324 63.200 -1.050 0.000 0.962 712 S HN 2.074 nan 8.310 nan 0.000 0.523 713 G N 0.726 109.521 108.800 -0.008 0.000 2.631 713 G HA2 -0.035 3.897 3.960 -0.046 0.000 0.504 713 G HA3 -0.035 3.897 3.960 -0.046 0.000 0.504 713 G C -1.017 173.996 174.900 0.188 0.000 1.306 713 G CA -0.395 44.751 45.100 0.076 0.000 0.897 713 G HN 0.942 nan 8.290 nan 0.000 0.520 714 K N -0.626 119.859 120.400 0.142 0.000 2.345 714 K HA 0.621 4.914 4.320 -0.046 0.000 0.255 714 K C -0.476 176.206 176.600 0.136 0.000 0.934 714 K CA -0.959 55.432 56.287 0.173 0.000 0.801 714 K CB 1.203 33.756 32.500 0.088 0.000 1.137 714 K HN 0.663 nan 8.250 nan 0.000 0.424 715 F N 4.453 124.428 119.950 0.042 0.000 2.484 715 F HA 0.275 4.779 4.527 -0.038 0.000 0.360 715 F C -0.921 174.859 175.800 -0.033 0.000 1.101 715 F CA 0.012 57.972 58.000 -0.067 0.000 1.251 715 F CB 0.779 39.734 39.000 -0.075 0.000 1.132 715 F HN 0.116 nan 8.300 nan 0.000 0.570 716 V N 7.048 126.362 119.914 -1.001 0.000 2.443 716 V HA 0.258 4.351 4.120 -0.046 0.000 0.293 716 V C -0.178 175.199 176.094 -1.197 0.000 1.021 716 V CA -1.205 60.608 62.300 -0.812 0.000 0.848 716 V CB 1.410 33.001 31.823 -0.385 0.000 0.998 716 V HN 0.773 nan 8.190 nan 0.000 0.424 717 K N 4.410 124.256 120.400 -0.923 0.000 2.202 717 K HA 0.553 4.846 4.320 -0.046 0.000 0.264 717 K C -0.804 175.655 176.600 -0.236 0.000 1.010 717 K CA -0.448 55.541 56.287 -0.496 0.000 0.940 717 K CB 0.848 33.293 32.500 -0.092 0.000 0.983 717 K HN 0.605 nan 8.250 nan 0.000 0.475 718 I N 2.772 123.283 120.570 -0.097 0.000 2.339 718 I HA 0.081 4.223 4.170 -0.046 0.000 0.290 718 I C -0.046 176.032 176.117 -0.065 0.000 0.994 718 I CA -0.603 60.647 61.300 -0.083 0.000 1.191 718 I CB 1.878 39.875 38.000 -0.005 0.000 1.343 718 I HN 0.586 nan 8.210 nan 0.000 0.458 719 S N 4.382 120.005 115.700 -0.129 0.000 2.546 719 S HA 0.216 4.659 4.470 -0.046 0.000 0.290 719 S C 1.159 175.691 174.600 -0.113 0.000 1.290 719 S CA 0.756 58.893 58.200 -0.106 0.000 1.069 719 S CB 0.722 63.847 63.200 -0.125 0.000 0.846 719 S HN 1.118 nan 8.310 nan 0.000 0.495 720 G N 2.408 111.226 108.800 0.030 0.000 2.253 720 G HA2 -0.290 3.642 3.960 -0.046 0.000 0.251 720 G HA3 -0.290 3.642 3.960 -0.046 0.000 0.251 720 G C 0.380 175.560 174.900 0.467 0.000 0.998 720 G CA 0.286 45.503 45.100 0.195 0.000 0.621 720 G HN 0.903 nan 8.290 nan 0.000 0.524 721 S N 0.439 116.363 115.700 0.373 0.000 2.579 721 S HA 0.498 4.940 4.470 -0.046 0.000 0.275 721 S C 1.927 176.525 174.600 -0.004 0.000 1.345 721 S CA 0.932 59.319 58.200 0.313 0.000 1.031 721 S CB 1.029 64.368 63.200 0.232 0.000 0.892 721 S HN 1.439 nan 8.310 nan 0.000 0.529 722 S N 3.271 118.713 115.700 -0.430 0.000 2.489 722 S HA 0.133 4.576 4.470 -0.046 0.000 0.228 722 S C 0.633 175.093 174.600 -0.233 0.000 0.995 722 S CA -0.034 57.912 58.200 -0.424 0.000 0.934 722 S CB -0.288 62.426 63.200 -0.809 0.000 0.771 722 S HN 0.590 nan 8.310 nan 0.000 0.522 723 I N 2.784 123.256 120.570 -0.164 0.000 2.371 723 I HA 0.624 4.767 4.170 -0.046 0.000 0.290 723 I C 0.963 177.074 176.117 -0.010 0.000 1.028 723 I CA -0.163 61.085 61.300 -0.086 0.000 1.345 723 I CB 0.223 38.224 38.000 0.002 0.000 1.407 723 I HN 0.318 nan 8.210 nan 0.000 0.501 724 G N 5.453 114.133 108.800 -0.200 0.000 2.975 724 G HA2 0.513 4.446 3.960 -0.046 0.000 0.291 724 G HA3 0.513 4.446 3.960 -0.046 0.000 0.291 724 G C -1.340 173.200 174.900 -0.600 0.000 1.334 724 G CA -0.213 44.765 45.100 -0.204 0.000 0.843 724 G HN 0.439 nan 8.290 nan 0.000 0.548 725 E N 0.199 120.127 120.200 -0.453 0.000 2.234 725 E HA 0.516 4.839 4.350 -0.046 0.000 0.266 725 E C -1.443 175.050 176.600 -0.178 0.000 0.877 725 E CA -0.650 55.496 56.400 -0.422 0.000 0.758 725 E CB 1.994 31.470 29.700 -0.375 0.000 1.170 725 E HN 0.523 nan 8.360 nan 0.000 0.415 726 K N 3.901 124.241 120.400 -0.100 0.000 2.588 726 K HA 0.263 4.556 4.320 -0.046 0.000 0.250 726 K C -0.830 175.820 176.600 0.084 0.000 0.972 726 K CA -0.409 55.875 56.287 -0.005 0.000 0.821 726 K CB 0.571 33.054 32.500 -0.029 0.000 1.249 726 K HN 0.519 nan 8.250 nan 0.000 0.442 727 N N 2.721 121.453 118.700 0.053 0.000 2.740 727 N HA -0.202 4.510 4.740 -0.046 0.000 0.248 727 N C 0.438 175.967 175.510 0.032 0.000 1.062 727 N CA 1.617 54.692 53.050 0.041 0.000 0.704 727 N CB -1.252 37.264 38.487 0.048 0.000 0.968 727 N HN 1.136 nan 8.380 nan 0.000 0.547 728 G N -1.419 107.401 108.800 0.033 0.000 2.148 728 G HA2 -0.334 3.599 3.960 -0.046 0.000 0.254 728 G HA3 -0.334 3.599 3.960 -0.046 0.000 0.254 728 G C 0.026 174.988 174.900 0.104 0.000 0.981 728 G CA 0.814 45.912 45.100 -0.002 0.000 0.670 728 G HN 0.458 nan 8.290 nan 0.000 0.528 729 M N -0.035 119.665 119.600 0.167 0.000 2.393 729 M HA 0.614 5.067 4.480 -0.046 0.000 0.316 729 M C -0.210 176.218 176.300 0.213 0.000 1.087 729 M CA -0.724 54.720 55.300 0.239 0.000 0.937 729 M CB 2.360 35.099 32.600 0.233 0.000 1.668 729 M HN 0.009 nan 8.290 nan 0.000 0.438 730 I N 4.103 124.750 120.570 0.129 0.000 2.330 730 I HA 0.501 4.644 4.170 -0.046 0.000 0.289 730 I C -0.953 175.220 176.117 0.092 0.000 1.001 730 I CA -0.493 60.707 61.300 -0.167 0.000 1.193 730 I CB 0.429 38.203 38.000 -0.377 0.000 1.345 730 I HN 0.724 nan 8.210 nan 0.000 0.461 731 Y N 4.067 124.272 120.300 -0.159 0.000 2.895 731 Y HA 0.679 5.203 4.550 -0.044 0.000 0.339 731 Y C -0.893 174.965 175.900 -0.070 0.000 1.363 731 Y CA -1.699 56.360 58.100 -0.068 0.000 1.085 731 Y CB 0.826 39.276 38.460 -0.016 0.000 1.500 731 Y HN 0.352 nan 8.280 nan 0.000 0.442 732 A N 1.475 124.330 122.820 0.058 0.000 2.666 732 A HA 0.352 4.644 4.320 -0.046 0.000 0.301 732 A C 1.099 178.603 177.584 -0.132 0.000 1.470 732 A CA 0.303 52.300 52.037 -0.066 0.000 1.159 732 A CB -1.138 17.879 19.000 0.027 0.000 1.116 732 A HN 0.980 nan 8.150 nan 0.000 0.548 733 T N -0.940 113.342 114.554 -0.453 0.000 2.857 733 T HA -0.100 4.222 4.350 -0.046 0.000 0.266 733 T C 0.759 175.394 174.700 -0.109 0.000 1.048 733 T CA 1.739 63.552 62.100 -0.477 0.000 1.139 733 T CB -0.085 68.459 68.868 -0.540 0.000 0.874 733 T HN 0.525 nan 8.240 nan 0.000 0.455 734 D N 1.258 121.613 120.400 -0.074 0.000 2.423 734 D HA 0.158 4.771 4.640 -0.046 0.000 0.212 734 D C 1.099 177.414 176.300 0.024 0.000 1.060 734 D CA 0.821 54.814 54.000 -0.011 0.000 0.872 734 D CB 0.734 41.523 40.800 -0.019 0.000 1.012 734 D HN 0.639 nan 8.370 nan 0.000 0.503 735 T N -2.029 112.541 114.554 0.027 0.000 2.841 735 T HA 0.603 4.925 4.350 -0.046 0.000 0.296 735 T C -0.106 174.648 174.700 0.090 0.000 1.166 735 T CA -0.876 61.261 62.100 0.062 0.000 1.007 735 T CB 1.628 70.533 68.868 0.061 0.000 1.253 735 T HN -0.177 nan 8.240 nan 0.000 0.511 736 L N 1.531 122.835 121.223 0.136 0.000 2.479 736 L HA 0.517 4.830 4.340 -0.046 0.000 0.249 736 L C 0.778 177.782 176.870 0.223 0.000 1.178 736 L CA -0.921 54.033 54.840 0.191 0.000 0.811 736 L CB 0.322 42.520 42.059 0.232 0.000 1.187 736 L HN 1.015 nan 8.230 nan 0.000 0.480 737 N N -1.468 117.429 118.700 0.328 0.000 2.301 737 N HA -0.004 4.709 4.740 -0.046 0.000 0.247 737 N C 0.287 176.216 175.510 0.698 0.000 1.347 737 N CA -0.313 53.007 53.050 0.451 0.000 0.844 737 N CB -0.125 38.475 38.487 0.188 0.000 1.332 737 N HN 0.472 nan 8.380 nan 0.000 0.494 738 F N 1.376 121.555 119.950 0.382 0.000 2.123 738 F HA 0.395 4.894 4.527 -0.046 0.000 0.289 738 F C 0.452 176.389 175.800 0.228 0.000 1.099 738 F CA 0.836 59.024 58.000 0.312 0.000 1.234 738 F CB 0.289 39.444 39.000 0.257 0.000 1.034 738 F HN -0.049 nan 8.300 nan 0.000 0.479 739 K N 0.893 121.348 120.400 0.093 0.000 2.443 739 K HA 0.169 4.462 4.320 -0.046 0.000 0.252 739 K C -0.837 175.786 176.600 0.039 0.000 0.933 739 K CA -0.747 55.474 56.287 -0.110 0.000 0.792 739 K CB 1.590 34.076 32.500 -0.023 0.000 1.185 739 K HN 0.146 nan 8.250 nan 0.000 0.425 740 Q N 2.081 121.871 119.800 -0.017 0.000 2.283 740 Q HA 0.005 4.317 4.340 -0.046 0.000 0.301 740 Q C 0.616 176.619 176.000 0.004 0.000 1.063 740 Q CA 2.028 57.825 55.803 -0.010 0.000 0.952 740 Q CB 0.174 28.895 28.738 -0.028 0.000 1.166 740 Q HN 0.945 nan 8.270 nan 0.000 0.381 741 G N 3.338 112.138 108.800 -0.000 0.000 2.205 741 G HA2 -0.271 3.662 3.960 -0.046 0.000 0.261 741 G HA3 -0.271 3.662 3.960 -0.046 0.000 0.261 741 G C -0.377 174.552 174.900 0.047 0.000 0.980 741 G CA 0.335 45.442 45.100 0.012 0.000 0.632 741 G HN 0.655 nan 8.290 nan 0.000 0.533 742 E N 0.233 120.484 120.200 0.085 0.000 2.109 742 E HA 0.475 4.797 4.350 -0.046 0.000 0.278 742 E C 1.043 177.724 176.600 0.135 0.000 0.954 742 E CA -0.300 56.171 56.400 0.119 0.000 0.779 742 E CB 1.007 30.814 29.700 0.178 0.000 1.093 742 E HN 1.246 nan 8.360 nan 0.000 0.401 743 G N 2.857 111.722 108.800 0.107 0.000 2.249 743 G HA2 -0.310 3.623 3.960 -0.046 0.000 0.273 743 G HA3 -0.310 3.623 3.960 -0.046 0.000 0.273 743 G C 0.901 175.859 174.900 0.095 0.000 1.036 743 G CA 0.580 45.745 45.100 0.108 0.000 0.824 743 G HN 1.104 nan 8.290 nan 0.000 0.504 744 G N -1.781 107.062 108.800 0.070 0.000 2.179 744 G HA2 -0.026 3.906 3.960 -0.046 0.000 0.260 744 G HA3 -0.026 3.906 3.960 -0.046 0.000 0.260 744 G C 0.691 175.627 174.900 0.060 0.000 0.977 744 G CA 1.242 46.372 45.100 0.049 0.000 0.641 744 G HN 2.140 nan 8.290 nan 0.000 0.533 745 S N -0.312 115.451 115.700 0.104 0.000 2.537 745 S HA 0.364 4.806 4.470 -0.046 0.000 0.286 745 S C 1.632 176.216 174.600 -0.026 0.000 1.299 745 S CA 0.678 58.971 58.200 0.155 0.000 1.067 745 S CB 0.913 64.257 63.200 0.239 0.000 0.864 745 S HN 0.566 nan 8.310 nan 0.000 0.494 746 R N 3.691 124.061 120.500 -0.216 0.000 2.127 746 R HA 0.101 4.414 4.340 -0.046 0.000 0.217 746 R C -0.227 175.537 176.300 -0.893 0.000 1.074 746 R CA 0.628 56.281 56.100 -0.745 0.000 0.991 746 R CB 0.176 29.693 30.300 -1.304 0.000 0.895 746 R HN 0.679 nan 8.270 nan 0.000 0.450 747 W N -0.587 120.519 121.300 -0.323 0.000 3.029 747 W HA 0.325 4.956 4.660 -0.049 0.000 0.339 747 W C -0.923 175.621 176.519 0.041 0.000 1.198 747 W CA -0.841 56.402 57.345 -0.171 0.000 1.148 747 W CB 1.121 30.432 29.460 -0.248 0.000 1.451 747 W HN -0.294 nan 8.180 nan 0.000 0.564 748 T N 2.167 116.822 114.554 0.170 0.000 2.806 748 T HA 0.120 4.443 4.350 -0.046 0.000 0.290 748 T C 1.287 175.801 174.700 -0.310 0.000 0.966 748 T CA -0.516 61.458 62.100 -0.210 0.000 1.060 748 T CB 1.051 69.588 68.868 -0.552 0.000 0.927 748 T HN 0.353 nan 8.240 nan 0.000 0.485 749 M N 2.353 121.648 119.600 -0.508 0.000 2.374 749 M HA 0.060 4.513 4.480 -0.046 0.000 0.264 749 M C 0.248 176.149 176.300 -0.665 0.000 1.067 749 M CA 0.954 55.669 55.300 -0.974 0.000 1.103 749 M CB -0.862 31.310 32.600 -0.714 0.000 1.402 749 M HN 0.589 nan 8.290 nan 0.000 0.444 750 Y N -1.120 118.945 120.300 -0.392 0.000 2.528 750 Y HA 0.793 5.316 4.550 -0.045 0.000 0.335 750 Y C -0.084 175.699 175.900 -0.194 0.000 1.093 750 Y CA -2.732 55.208 58.100 -0.268 0.000 1.134 750 Y CB 0.378 38.716 38.460 -0.203 0.000 1.253 750 Y HN -0.062 nan 8.280 nan 0.000 0.478 751 K N 2.812 123.229 120.400 0.028 0.000 2.412 751 K HA 0.259 4.551 4.320 -0.046 0.000 0.281 751 K C -0.816 175.830 176.600 0.077 0.000 1.027 751 K CA 0.189 56.469 56.287 -0.012 0.000 0.989 751 K CB -0.040 32.449 32.500 -0.018 0.000 0.935 751 K HN 1.053 nan 8.250 nan 0.000 0.475 752 N N 0.569 119.267 118.700 -0.003 0.000 3.522 752 N HA 0.178 4.890 4.740 -0.046 0.000 0.328 752 N C -0.284 175.225 175.510 -0.002 0.000 1.623 752 N CA -0.612 52.459 53.050 0.036 0.000 0.812 752 N CB 0.054 38.582 38.487 0.069 0.000 2.008 752 N HN 0.226 nan 8.380 nan 0.000 0.601 753 S N -1.013 114.692 115.700 0.007 0.000 2.555 753 S HA 0.017 4.460 4.470 -0.046 0.000 0.230 753 S C 0.184 174.781 174.600 -0.006 0.000 0.978 753 S CA 0.389 58.589 58.200 0.001 0.000 0.934 753 S CB -0.494 62.712 63.200 0.009 0.000 0.766 753 S HN 0.440 nan 8.310 nan 0.000 0.533 754 Q N 0.930 120.722 119.800 -0.013 0.000 2.299 754 Q HA 0.570 4.883 4.340 -0.046 0.000 0.246 754 Q C -0.086 175.911 176.000 -0.005 0.000 0.935 754 Q CA -0.508 55.295 55.803 -0.000 0.000 0.887 754 Q CB 0.756 29.498 28.738 0.007 0.000 1.223 754 Q HN 0.314 nan 8.270 nan 0.000 0.439 755 A N 1.096 123.928 122.820 0.020 0.000 2.462 755 A HA 0.454 4.747 4.320 -0.046 0.000 0.243 755 A C 1.200 178.763 177.584 -0.034 0.000 1.076 755 A CA 0.519 52.554 52.037 -0.003 0.000 0.773 755 A CB -0.481 18.540 19.000 0.035 0.000 1.010 755 A HN 1.019 nan 8.150 nan 0.000 0.493 756 G N 1.130 109.801 108.800 -0.216 0.000 2.184 756 G HA2 -0.230 3.703 3.960 -0.046 0.000 0.264 756 G HA3 -0.230 3.703 3.960 -0.046 0.000 0.264 756 G C 0.668 175.324 174.900 -0.407 0.000 0.975 756 G CA 1.040 45.790 45.100 -0.585 0.000 0.642 756 G HN 2.132 nan 8.290 nan 0.000 0.536 757 S N -0.379 115.217 115.700 -0.174 0.000 2.584 757 S HA 0.511 4.954 4.470 -0.046 0.000 0.270 757 S C 1.547 176.039 174.600 -0.180 0.000 1.346 757 S CA 0.908 59.019 58.200 -0.149 0.000 1.018 757 S CB 1.540 64.647 63.200 -0.155 0.000 0.899 757 S HN 2.273 nan 8.310 nan 0.000 0.542 758 G N 1.413 110.072 108.800 -0.234 0.000 2.182 758 G HA2 -0.213 3.720 3.960 -0.046 0.000 0.248 758 G HA3 -0.213 3.720 3.960 -0.046 0.000 0.248 758 G C 0.513 175.289 174.900 -0.208 0.000 1.042 758 G CA 0.273 45.233 45.100 -0.232 0.000 0.775 758 G HN 1.154 nan 8.290 nan 0.000 0.501 759 W N -0.154 121.046 121.300 -0.166 0.000 2.392 759 W HA 0.117 4.751 4.660 -0.043 0.000 0.279 759 W C 0.265 176.738 176.519 -0.076 0.000 1.225 759 W CA 0.800 58.037 57.345 -0.181 0.000 1.233 759 W CB -0.093 29.265 29.460 -0.169 0.000 1.122 759 W HN 0.316 nan 8.180 nan 0.000 0.561 760 D N 2.566 122.599 120.400 -0.612 0.000 2.688 760 D HA 0.134 4.747 4.640 -0.046 0.000 0.228 760 D C -0.407 175.777 176.300 -0.193 0.000 1.116 760 D CA 0.184 53.879 54.000 -0.508 0.000 1.023 760 D CB -0.173 40.005 40.800 -1.037 0.000 1.100 760 D HN 0.092 nan 8.370 nan 0.000 0.487 761 S N -0.944 114.725 115.700 -0.051 0.000 2.579 761 S HA 0.333 4.775 4.470 -0.046 0.000 0.272 761 S C 1.174 175.777 174.600 0.005 0.000 1.141 761 S CA -0.203 57.965 58.200 -0.053 0.000 0.843 761 S CB 1.323 64.477 63.200 -0.078 0.000 1.122 761 S HN 0.064 nan 8.310 nan 0.000 0.468 762 S N 0.505 116.197 115.700 -0.013 0.000 2.383 762 S HA -0.124 4.319 4.470 -0.046 0.000 0.229 762 S C 0.555 175.166 174.600 0.019 0.000 1.030 762 S CA 1.433 59.642 58.200 0.015 0.000 1.002 762 S CB -0.663 62.530 63.200 -0.013 0.000 0.829 762 S HN 0.780 nan 8.310 nan 0.000 0.467 763 D N 1.840 122.237 120.400 -0.004 0.000 2.402 763 D HA 0.440 5.052 4.640 -0.046 0.000 0.216 763 D C 0.215 176.507 176.300 -0.013 0.000 1.128 763 D CA 0.190 54.188 54.000 -0.004 0.000 0.833 763 D CB 0.545 41.336 40.800 -0.016 0.000 0.971 763 D HN 0.534 nan 8.370 nan 0.000 0.503 764 A N 1.893 124.704 122.820 -0.015 0.000 2.454 764 A HA 0.281 4.574 4.320 -0.046 0.000 0.260 764 A C -1.303 176.251 177.584 -0.050 0.000 1.106 764 A CA -0.840 51.169 52.037 -0.046 0.000 0.780 764 A CB 0.644 19.619 19.000 -0.041 0.000 1.044 764 A HN -0.106 nan 8.150 nan 0.000 0.498 765 P HA -0.146 nan 4.420 nan 0.000 0.216 765 P C 0.534 177.783 177.300 -0.085 0.000 1.150 765 P CA 1.599 64.673 63.100 -0.043 0.000 0.843 765 P CB 0.061 31.720 31.700 -0.068 0.000 0.787 766 N N -1.624 116.862 118.700 -0.356 0.000 2.453 766 N HA 0.023 4.735 4.740 -0.046 0.000 0.270 766 N C 0.676 175.724 175.510 -0.771 0.000 1.195 766 N CA 0.056 52.548 53.050 -0.931 0.000 0.902 766 N CB -0.869 36.858 38.487 -1.268 0.000 1.186 766 N HN 0.034 nan 8.380 nan 0.000 0.510 767 S N -0.129 115.421 115.700 -0.250 0.000 2.474 767 S HA -0.102 4.340 4.470 -0.046 0.000 0.235 767 S C 1.432 176.056 174.600 0.041 0.000 0.997 767 S CA -0.074 58.166 58.200 0.067 0.000 0.949 767 S CB -0.956 62.342 63.200 0.162 0.000 0.766 767 S HN 0.607 nan 8.310 nan 0.000 0.517 768 W N -0.072 121.298 121.300 0.117 0.000 2.538 768 W HA -0.068 4.572 4.660 -0.034 0.000 0.254 768 W C 1.559 178.104 176.519 0.044 0.000 1.249 768 W CA 0.212 57.604 57.345 0.078 0.000 1.253 768 W CB -0.996 28.502 29.460 0.065 0.000 1.130 768 W HN 0.348 nan 8.180 nan 0.000 0.618 769 Y N 2.837 122.866 120.300 -0.452 0.000 2.403 769 Y HA 0.066 4.588 4.550 -0.047 0.000 0.291 769 Y C 2.208 177.774 175.900 -0.557 0.000 1.143 769 Y CA 1.792 59.598 58.100 -0.490 0.000 1.257 769 Y CB -0.575 37.392 38.460 -0.823 0.000 0.984 769 Y HN -0.079 nan 8.280 nan 0.000 0.550 770 G N -0.864 107.529 108.800 -0.679 0.000 3.774 770 G HA2 0.540 4.472 3.960 -0.046 0.000 0.287 770 G HA3 0.540 4.472 3.960 -0.046 0.000 0.287 770 G C -0.394 174.486 174.900 -0.034 0.000 1.030 770 G CA 0.314 45.091 45.100 -0.539 0.000 0.824 770 G HN 0.484 nan 8.290 nan 0.000 0.518 771 A N -1.003 121.840 122.820 0.038 0.000 2.486 771 A HA 1.025 5.318 4.320 -0.046 0.000 0.289 771 A C 0.063 177.748 177.584 0.168 0.000 1.176 771 A CA -0.186 51.935 52.037 0.141 0.000 0.757 771 A CB 1.625 20.737 19.000 0.186 0.000 1.337 771 A HN 1.038 nan 8.150 nan 0.000 0.423 772 G N -1.761 107.151 108.800 0.186 0.000 2.706 772 G HA2 0.831 4.764 3.960 -0.046 0.000 0.307 772 G HA3 0.831 4.764 3.960 -0.046 0.000 0.307 772 G C -0.917 174.041 174.900 0.096 0.000 1.307 772 G CA 0.223 45.440 45.100 0.194 0.000 0.790 772 G HN 2.026 nan 8.290 nan 0.000 0.503 773 A N -1.058 121.744 122.820 -0.030 0.000 2.594 773 A HA 0.834 5.127 4.320 -0.046 0.000 0.291 773 A C -1.535 176.005 177.584 -0.073 0.000 1.105 773 A CA -0.560 51.447 52.037 -0.049 0.000 0.694 773 A CB 1.364 20.308 19.000 -0.094 0.000 1.291 773 A HN 0.784 nan 8.150 nan 0.000 0.410 774 I N 1.198 121.743 120.570 -0.041 0.000 2.468 774 I HA 0.281 4.423 4.170 -0.046 0.000 0.285 774 I C -0.361 175.730 176.117 -0.043 0.000 1.039 774 I CA -0.441 60.836 61.300 -0.038 0.000 1.074 774 I CB 2.134 40.110 38.000 -0.040 0.000 1.228 774 I HN 0.570 nan 8.210 nan 0.000 0.436 775 K N 7.555 127.930 120.400 -0.041 0.000 2.312 775 K HA 0.546 4.839 4.320 -0.046 0.000 0.287 775 K C -0.723 175.866 176.600 -0.019 0.000 1.062 775 K CA -0.047 56.215 56.287 -0.042 0.000 0.934 775 K CB 0.970 33.449 32.500 -0.035 0.000 1.027 775 K HN 0.510 nan 8.250 nan 0.000 0.478 776 M N 1.149 120.722 119.600 -0.045 0.000 2.528 776 M HA 0.352 4.805 4.480 -0.046 0.000 0.321 776 M C -0.577 175.739 176.300 0.026 0.000 1.153 776 M CA -0.656 54.636 55.300 -0.013 0.000 0.951 776 M CB 2.353 34.952 32.600 -0.001 0.000 1.705 776 M HN 0.424 nan 8.290 nan 0.000 0.451 777 S N 0.215 115.948 115.700 0.054 0.000 2.595 777 S HA 0.946 5.389 4.470 -0.046 0.000 0.281 777 S C -0.397 174.233 174.600 0.051 0.000 1.117 777 S CA -0.332 57.916 58.200 0.081 0.000 0.873 777 S CB 2.212 65.442 63.200 0.049 0.000 1.108 777 S HN 1.160 nan 8.310 nan 0.000 0.477 778 G N 2.397 111.210 108.800 0.021 0.000 2.662 778 G HA2 -0.063 3.869 3.960 -0.046 0.000 0.686 778 G HA3 -0.063 3.869 3.960 -0.046 0.000 0.686 778 G C -2.718 172.103 174.900 -0.132 0.000 1.271 778 G CA -0.412 44.660 45.100 -0.046 0.000 0.816 778 G HN 0.455 nan 8.290 nan 0.000 0.608 779 P HA 0.057 nan 4.420 nan 0.000 0.230 779 P C 0.110 177.290 177.300 -0.199 0.000 1.168 779 P CA 0.632 63.559 63.100 -0.287 0.000 0.793 779 P CB 0.252 31.801 31.700 -0.252 0.000 0.851 780 N N 1.183 119.812 118.700 -0.118 0.000 2.479 780 N HA 0.253 4.965 4.740 -0.046 0.000 0.261 780 N C -0.665 174.773 175.510 -0.121 0.000 0.979 780 N CA -0.267 52.726 53.050 -0.095 0.000 0.930 780 N CB 0.998 39.455 38.487 -0.050 0.000 1.172 780 N HN 0.058 nan 8.380 nan 0.000 0.499 781 N N 0.816 119.343 118.700 -0.288 0.000 2.453 781 N HA 0.639 5.352 4.740 -0.046 0.000 0.290 781 N C -1.324 173.678 175.510 -0.847 0.000 1.250 781 N CA -0.638 52.102 53.050 -0.517 0.000 0.815 781 N CB 1.551 39.852 38.487 -0.310 0.000 1.381 781 N HN 0.477 nan 8.380 nan 0.000 0.510 782 Y N -2.530 117.432 120.300 -0.563 0.000 2.641 782 Y HA 0.793 5.317 4.550 -0.044 0.000 0.333 782 Y C -1.558 174.301 175.900 -0.069 0.000 1.174 782 Y CA -1.212 56.630 58.100 -0.431 0.000 1.057 782 Y CB 0.739 39.040 38.460 -0.264 0.000 1.322 782 Y HN 0.353 nan 8.280 nan 0.000 0.457 783 V N 0.546 120.618 119.914 0.263 0.000 3.108 783 V HA 0.636 4.729 4.120 -0.046 0.000 0.287 783 V C -1.621 174.618 176.094 0.241 0.000 1.436 783 V CA -0.257 62.222 62.300 0.298 0.000 1.001 783 V CB 2.385 34.381 31.823 0.289 0.000 1.141 783 V HN 1.087 nan 8.190 nan 0.000 0.443 784 T N 5.008 119.675 114.554 0.188 0.000 2.794 784 T HA 0.740 5.063 4.350 -0.046 0.000 0.280 784 T C -0.733 174.027 174.700 0.101 0.000 0.987 784 T CA -0.327 61.852 62.100 0.132 0.000 0.993 784 T CB 1.391 70.296 68.868 0.061 0.000 0.939 784 T HN 0.731 nan 8.240 nan 0.000 0.449 785 V N 2.141 122.053 119.914 -0.005 0.000 2.680 785 V HA 0.991 5.083 4.120 -0.046 0.000 0.309 785 V C 0.468 176.505 176.094 -0.095 0.000 1.052 785 V CA -0.497 61.681 62.300 -0.203 0.000 0.908 785 V CB 1.807 33.077 31.823 -0.922 0.000 1.001 785 V HN 1.118 nan 8.190 nan 0.000 0.431 786 G N 1.881 110.652 108.800 -0.049 0.000 2.488 786 G HA2 0.778 4.710 3.960 -0.046 0.000 0.301 786 G HA3 0.778 4.710 3.960 -0.046 0.000 0.301 786 G C -1.634 172.977 174.900 -0.483 0.000 1.339 786 G CA -0.023 44.825 45.100 -0.420 0.000 0.803 786 G HN 1.147 nan 8.290 nan 0.000 0.482 787 A N -0.709 121.735 122.820 -0.627 0.000 2.371 787 A HA 0.924 5.217 4.320 -0.046 0.000 0.311 787 A C -0.372 176.951 177.584 -0.434 0.000 1.068 787 A CA -0.151 51.665 52.037 -0.368 0.000 0.744 787 A CB 2.085 20.960 19.000 -0.207 0.000 1.239 787 A HN 1.533 nan 8.150 nan 0.000 0.435 788 T N 0.478 114.893 114.554 -0.231 0.000 2.916 788 T HA 0.541 4.864 4.350 -0.046 0.000 0.305 788 T C -0.170 174.487 174.700 -0.071 0.000 1.119 788 T CA -0.257 61.765 62.100 -0.129 0.000 1.008 788 T CB 1.141 70.018 68.868 0.016 0.000 1.129 788 T HN 0.705 nan 8.240 nan 0.000 0.480 789 S N 2.328 118.000 115.700 -0.046 0.000 2.560 789 S HA 0.321 4.764 4.470 -0.046 0.000 0.284 789 S C 1.715 176.290 174.600 -0.041 0.000 1.327 789 S CA 0.052 58.225 58.200 -0.046 0.000 1.055 789 S CB 0.811 63.995 63.200 -0.026 0.000 0.868 789 S HN 0.883 nan 8.310 nan 0.000 0.506 790 A N 3.065 125.855 122.820 -0.051 0.000 1.948 790 A HA -0.152 4.140 4.320 -0.046 0.000 0.220 790 A C 2.312 179.884 177.584 -0.019 0.000 1.177 790 A CA 2.123 54.139 52.037 -0.036 0.000 0.636 790 A CB -1.475 17.509 19.000 -0.027 0.000 0.815 790 A HN 0.929 nan 8.150 nan 0.000 0.449 791 T N -2.007 112.539 114.554 -0.013 0.000 2.977 791 T HA -0.113 4.210 4.350 -0.046 0.000 0.271 791 T C 1.355 176.053 174.700 -0.003 0.000 1.105 791 T CA 1.367 63.465 62.100 -0.002 0.000 1.116 791 T CB -0.480 68.389 68.868 0.001 0.000 0.878 791 T HN 0.447 nan 8.240 nan 0.000 0.509 792 N N 0.706 119.402 118.700 -0.006 0.000 2.446 792 N HA 0.093 4.805 4.740 -0.046 0.000 0.179 792 N C 1.611 177.113 175.510 -0.012 0.000 1.054 792 N CA 0.486 53.536 53.050 0.000 0.000 0.905 792 N CB 0.164 38.664 38.487 0.021 0.000 0.973 792 N HN 0.377 nan 8.380 nan 0.000 0.448 793 V N 0.606 120.502 119.914 -0.030 0.000 2.949 793 V HA 0.213 4.306 4.120 -0.046 0.000 0.245 793 V C 0.856 176.939 176.094 -0.018 0.000 1.086 793 V CA 0.726 62.993 62.300 -0.055 0.000 1.097 793 V CB -0.136 31.605 31.823 -0.136 0.000 0.762 793 V HN 0.265 nan 8.190 nan 0.000 0.470 794 M N -1.837 117.763 119.600 0.000 0.000 2.682 794 M HA 0.641 5.093 4.480 -0.046 0.000 0.272 794 M C -3.325 172.987 176.300 0.019 0.000 1.232 794 M CA -1.723 53.589 55.300 0.020 0.000 0.849 794 M CB 1.858 34.483 32.600 0.042 0.000 1.695 794 M HN -0.276 nan 8.290 nan 0.000 0.481 795 P HA 0.192 nan 4.420 nan 0.000 0.272 795 P C 0.764 178.080 177.300 0.026 0.000 1.223 795 P CA -0.546 62.567 63.100 0.021 0.000 0.784 795 P CB 0.950 32.662 31.700 0.020 0.000 0.923 796 V N 1.640 121.569 119.914 0.025 0.000 2.392 796 V HA -0.252 3.840 4.120 -0.046 0.000 0.249 796 V C 2.185 178.299 176.094 0.034 0.000 1.059 796 V CA 2.697 65.015 62.300 0.031 0.000 1.051 796 V CB -1.370 30.470 31.823 0.029 0.000 0.658 796 V HN 0.741 nan 8.190 nan 0.000 0.455 797 S N -0.498 115.219 115.700 0.029 0.000 2.469 797 S HA -0.183 4.260 4.470 -0.046 0.000 0.238 797 S C 1.307 175.926 174.600 0.032 0.000 0.998 797 S CA 1.449 59.666 58.200 0.029 0.000 0.957 797 S CB -0.321 62.893 63.200 0.024 0.000 0.764 797 S HN 0.662 nan 8.310 nan 0.000 0.514 798 D N 0.704 121.125 120.400 0.035 0.000 2.369 798 D HA 0.289 4.902 4.640 -0.046 0.000 0.211 798 D C 0.227 176.557 176.300 0.050 0.000 1.077 798 D CA 0.175 54.199 54.000 0.040 0.000 0.842 798 D CB 0.136 40.961 40.800 0.041 0.000 0.947 798 D HN 0.492 nan 8.370 nan 0.000 0.509 799 M N 1.061 120.692 119.600 0.052 0.000 2.288 799 M HA 0.306 4.759 4.480 -0.046 0.000 0.334 799 M C -2.200 174.140 176.300 0.066 0.000 1.150 799 M CA -1.577 53.761 55.300 0.063 0.000 1.118 799 M CB 0.724 33.362 32.600 0.064 0.000 1.501 799 M HN -0.363 nan 8.290 nan 0.000 0.462 800 P HA 0.136 nan 4.420 nan 0.000 0.269 800 P C -1.177 176.171 177.300 0.079 0.000 1.209 800 P CA -0.325 62.820 63.100 0.076 0.000 0.776 800 P CB 0.482 32.236 31.700 0.091 0.000 0.876 801 V N 3.480 123.433 119.914 0.065 0.000 2.398 801 V HA 0.237 4.330 4.120 -0.046 0.000 0.286 801 V C 0.004 176.131 176.094 0.055 0.000 1.026 801 V CA -0.451 61.884 62.300 0.058 0.000 0.868 801 V CB 1.781 33.630 31.823 0.043 0.000 0.982 801 V HN 0.205 nan 8.190 nan 0.000 0.443 802 V N 7.305 127.248 119.914 0.048 0.000 2.326 802 V HA 0.330 4.423 4.120 -0.046 0.000 0.281 802 V C -2.334 173.760 176.094 -0.001 0.000 1.015 802 V CA -2.022 60.296 62.300 0.029 0.000 0.823 802 V CB 1.553 33.389 31.823 0.022 0.000 1.009 802 V HN 0.750 nan 8.190 nan 0.000 0.436 803 P HA 0.175 nan 4.420 nan 0.000 0.260 803 P C 1.066 178.359 177.300 -0.012 0.000 1.172 803 P CA 1.585 64.687 63.100 0.003 0.000 0.760 803 P CB 0.458 32.165 31.700 0.012 0.000 0.773 804 G N 2.288 111.078 108.800 -0.017 0.000 2.195 804 G HA2 -0.226 3.707 3.960 -0.046 0.000 0.246 804 G HA3 -0.226 3.707 3.960 -0.046 0.000 0.246 804 G C -0.015 174.848 174.900 -0.062 0.000 0.984 804 G CA -0.242 44.843 45.100 -0.026 0.000 0.633 804 G HN 0.538 nan 8.290 nan 0.000 0.525 805 K N 0.643 120.977 120.400 -0.110 0.000 2.270 805 K HA 0.458 4.751 4.320 -0.046 0.000 0.255 805 K C -1.518 175.034 176.600 -0.081 0.000 0.936 805 K CA -0.893 55.253 56.287 -0.235 0.000 0.809 805 K CB 1.864 33.977 32.500 -0.645 0.000 1.131 805 K HN 0.074 nan 8.250 nan 0.000 0.427 806 D N 2.004 122.424 120.400 0.034 0.000 2.313 806 D HA 0.098 4.711 4.640 -0.046 0.000 0.239 806 D C 0.285 176.747 176.300 0.271 0.000 1.142 806 D CA -0.175 53.901 54.000 0.127 0.000 0.847 806 D CB 0.820 41.677 40.800 0.095 0.000 1.082 806 D HN 0.366 nan 8.370 nan 0.000 0.480 807 N N 1.578 120.411 118.700 0.221 0.000 2.520 807 N HA -0.117 4.596 4.740 -0.046 0.000 0.185 807 N C 1.431 176.974 175.510 0.054 0.000 1.068 807 N CA 0.812 53.967 53.050 0.175 0.000 0.911 807 N CB 0.017 38.575 38.487 0.117 0.000 0.961 807 N HN 0.549 nan 8.380 nan 0.000 0.446 808 T N -2.937 111.652 114.554 0.060 0.000 3.107 808 T HA 0.076 4.398 4.350 -0.046 0.000 0.249 808 T C 0.298 175.010 174.700 0.020 0.000 1.096 808 T CA -0.474 61.643 62.100 0.028 0.000 1.012 808 T CB 0.073 68.960 68.868 0.031 0.000 0.977 808 T HN -0.176 nan 8.240 nan 0.000 0.527 809 D N 2.611 123.033 120.400 0.036 0.000 2.571 809 D HA 0.281 4.894 4.640 -0.046 0.000 0.231 809 D C 0.997 177.292 176.300 -0.008 0.000 1.133 809 D CA 0.654 54.674 54.000 0.033 0.000 0.862 809 D CB 0.640 41.488 40.800 0.080 0.000 1.179 809 D HN 0.472 nan 8.370 nan 0.000 0.474 810 G N 1.420 110.226 108.800 0.010 0.000 2.636 810 G HA2 0.399 4.332 3.960 -0.046 0.000 0.246 810 G HA3 0.399 4.332 3.960 -0.046 0.000 0.246 810 G C -0.043 174.852 174.900 -0.009 0.000 1.216 810 G CA -0.374 44.731 45.100 0.009 0.000 0.854 810 G HN 0.544 nan 8.290 nan 0.000 0.572 811 K N -0.736 119.660 120.400 -0.007 0.000 2.466 811 K HA 0.544 4.836 4.320 -0.046 0.000 0.260 811 K C -0.852 175.746 176.600 -0.004 0.000 1.011 811 K CA -1.120 55.149 56.287 -0.031 0.000 0.871 811 K CB 1.913 34.374 32.500 -0.066 0.000 1.404 811 K HN 0.311 nan 8.250 nan 0.000 0.450 812 K N 1.504 121.868 120.400 -0.061 0.000 2.249 812 K HA 0.199 4.491 4.320 -0.046 0.000 0.280 812 K C -2.133 174.448 176.600 -0.031 0.000 1.033 812 K CA -1.880 54.356 56.287 -0.085 0.000 0.946 812 K CB 0.941 33.197 32.500 -0.407 0.000 1.005 812 K HN 0.427 nan 8.250 nan 0.000 0.469 813 P HA 0.035 nan 4.420 nan 0.000 0.225 813 P C -1.622 175.656 177.300 -0.036 0.000 1.813 813 P CA -0.283 62.835 63.100 0.029 0.000 1.013 813 P CB -0.237 31.532 31.700 0.115 0.000 1.961 814 N N 1.520 120.168 118.700 -0.087 0.000 2.647 814 N HA 0.698 5.411 4.740 -0.046 0.000 0.266 814 N C -1.324 174.031 175.510 -0.260 0.000 1.373 814 N CA -1.215 51.728 53.050 -0.179 0.000 0.807 814 N CB 1.801 40.259 38.487 -0.048 0.000 1.513 814 N HN 0.096 nan 8.380 nan 0.000 0.505 815 I N -1.516 118.742 120.570 -0.519 0.000 2.800 815 I HA 0.476 4.619 4.170 -0.046 0.000 0.294 815 I C -2.240 173.575 176.117 -0.504 0.000 1.538 815 I CA -0.728 60.370 61.300 -0.337 0.000 1.010 815 I CB 1.491 39.404 38.000 -0.145 0.000 1.381 815 I HN 0.804 nan 8.210 nan 0.000 0.462 816 W N 8.794 129.971 121.300 -0.206 0.000 2.587 816 W HA 0.720 5.353 4.660 -0.046 0.000 0.324 816 W C -1.865 174.729 176.519 0.125 0.000 1.040 816 W CA -0.361 56.969 57.345 -0.023 0.000 1.222 816 W CB 1.164 30.788 29.460 0.274 0.000 1.381 816 W HN 0.482 nan 8.180 nan 0.000 0.483 817 Y N 2.394 121.878 120.300 -1.359 0.000 2.656 817 Y HA 0.771 5.293 4.550 -0.046 0.000 0.334 817 Y C -1.159 174.030 175.900 -1.184 0.000 1.179 817 Y CA -1.216 56.129 58.100 -1.259 0.000 1.050 817 Y CB 0.987 39.180 38.460 -0.445 0.000 1.308 817 Y HN 0.526 nan 8.280 nan 0.000 0.456 818 S N 1.710 117.052 115.700 -0.596 0.000 2.556 818 S HA 0.827 5.270 4.470 -0.046 0.000 0.271 818 S C -1.934 172.711 174.600 0.075 0.000 1.135 818 S CA -0.949 57.112 58.200 -0.233 0.000 0.858 818 S CB 1.854 64.964 63.200 -0.150 0.000 1.114 818 S HN 0.872 nan 8.310 nan 0.000 0.468 819 L N 3.023 124.334 121.223 0.146 0.000 2.372 819 L HA 0.587 4.900 4.340 -0.046 0.000 0.273 819 L C -0.688 176.259 176.870 0.127 0.000 0.989 819 L CA -0.417 54.517 54.840 0.156 0.000 0.841 819 L CB 1.157 43.337 42.059 0.201 0.000 1.225 819 L HN 0.979 nan 8.230 nan 0.000 0.414 820 N N 0.845 119.588 118.700 0.071 0.000 3.387 820 N HA 0.456 5.168 4.740 -0.046 0.000 0.322 820 N C 0.368 175.945 175.510 0.111 0.000 1.588 820 N CA -0.456 52.597 53.050 0.005 0.000 0.778 820 N CB 0.905 39.172 38.487 -0.366 0.000 1.883 820 N HN 0.201 nan 8.380 nan 0.000 0.628 821 G N -1.531 107.345 108.800 0.127 0.000 3.284 821 G HA2 0.007 3.940 3.960 -0.046 0.000 0.236 821 G HA3 0.007 3.940 3.960 -0.046 0.000 0.236 821 G C -0.166 174.772 174.900 0.064 0.000 1.158 821 G CA -0.299 44.872 45.100 0.119 0.000 0.774 821 G HN 0.514 nan 8.290 nan 0.000 0.545 822 K N 1.525 121.947 120.400 0.036 0.000 2.121 822 K HA 0.169 4.462 4.320 -0.046 0.000 0.235 822 K C -0.015 176.622 176.600 0.062 0.000 1.200 822 K CA -0.712 55.602 56.287 0.044 0.000 1.115 822 K CB -0.286 32.235 32.500 0.035 0.000 1.474 822 K HN 0.128 nan 8.250 nan 0.000 0.295 823 I N 3.058 123.661 120.570 0.054 0.000 2.752 823 I HA -0.091 4.052 4.170 -0.046 0.000 0.289 823 I C 0.782 176.949 176.117 0.083 0.000 1.197 823 I CA 0.427 61.760 61.300 0.055 0.000 1.432 823 I CB 0.622 38.637 38.000 0.026 0.000 1.359 823 I HN 0.454 nan 8.210 nan 0.000 0.571 824 R N 6.067 126.639 120.500 0.120 0.000 2.310 824 R HA 0.331 4.644 4.340 -0.046 0.000 0.202 824 R C 0.470 176.901 176.300 0.219 0.000 0.933 824 R CA 0.426 56.637 56.100 0.184 0.000 1.054 824 R CB -1.221 29.220 30.300 0.236 0.000 0.985 824 R HN 0.714 nan 8.270 nan 0.000 0.489 825 A N 1.369 124.254 122.820 0.110 0.000 2.386 825 A HA 0.320 4.613 4.320 -0.046 0.000 0.246 825 A C 0.684 178.270 177.584 0.002 0.000 1.089 825 A CA -0.362 51.678 52.037 0.005 0.000 0.790 825 A CB 0.383 19.351 19.000 -0.053 0.000 1.042 825 A HN 0.085 nan 8.150 nan 0.000 0.497 826 V N -0.455 119.412 119.914 -0.078 0.000 2.743 826 V HA 0.418 4.511 4.120 -0.046 0.000 0.301 826 V C 0.312 176.379 176.094 -0.045 0.000 1.057 826 V CA -0.618 61.658 62.300 -0.040 0.000 1.006 826 V CB 0.951 32.734 31.823 -0.067 0.000 1.024 826 V HN 0.954 nan 8.190 nan 0.000 0.473 827 N N 0.394 119.079 118.700 -0.025 0.000 2.716 827 N HA -0.142 4.570 4.740 -0.046 0.000 0.250 827 N C -0.219 175.277 175.510 -0.024 0.000 1.033 827 N CA 0.977 54.011 53.050 -0.027 0.000 0.727 827 N CB -1.240 37.224 38.487 -0.040 0.000 0.950 827 N HN 0.737 nan 8.380 nan 0.000 0.541 828 V N 2.032 121.936 119.914 -0.017 0.000 2.432 828 V HA 0.230 4.323 4.120 -0.046 0.000 0.271 828 V C -1.220 174.865 176.094 -0.016 0.000 1.046 828 V CA -1.107 61.181 62.300 -0.019 0.000 0.945 828 V CB 1.179 32.993 31.823 -0.015 0.000 0.992 828 V HN 0.106 nan 8.190 nan 0.000 0.471 829 P HA 0.261 nan 4.420 nan 0.000 0.271 829 P C -0.798 176.489 177.300 -0.023 0.000 1.216 829 P CA -0.325 62.760 63.100 -0.024 0.000 0.771 829 P CB 0.920 32.600 31.700 -0.032 0.000 0.864 830 K N 1.489 121.876 120.400 -0.021 0.000 2.164 830 K HA 0.442 4.735 4.320 -0.046 0.000 0.258 830 K C -0.531 176.051 176.600 -0.031 0.000 0.951 830 K CA -1.130 55.147 56.287 -0.016 0.000 0.844 830 K CB 1.899 34.398 32.500 -0.001 0.000 1.099 830 K HN 0.183 nan 8.250 nan 0.000 0.435 831 V N 2.566 122.461 119.914 -0.032 0.000 2.461 831 V HA 0.076 4.168 4.120 -0.046 0.000 0.275 831 V C 1.093 177.156 176.094 -0.052 0.000 1.047 831 V CA 0.096 62.369 62.300 -0.044 0.000 0.955 831 V CB 0.861 32.651 31.823 -0.055 0.000 0.988 831 V HN 1.094 nan 8.190 nan 0.000 0.471 832 T N 0.597 115.109 114.554 -0.070 0.000 2.986 832 T HA 0.253 4.575 4.350 -0.046 0.000 0.264 832 T C 0.429 175.054 174.700 -0.125 0.000 0.964 832 T CA -0.361 61.660 62.100 -0.132 0.000 0.895 832 T CB 0.403 69.192 68.868 -0.132 0.000 1.163 832 T HN 0.364 nan 8.240 nan 0.000 0.517 833 K N 2.668 123.043 120.400 -0.042 0.000 2.265 833 K HA 0.466 4.759 4.320 -0.046 0.000 0.267 833 K C -0.510 176.150 176.600 0.099 0.000 0.994 833 K CA -0.274 56.023 56.287 0.017 0.000 0.860 833 K CB 2.397 34.927 32.500 0.049 0.000 1.099 833 K HN 0.553 nan 8.250 nan 0.000 0.448 834 E N 2.481 122.698 120.200 0.028 0.000 2.301 834 E HA 0.068 4.390 4.350 -0.046 0.000 0.275 834 E C -0.666 175.831 176.600 -0.171 0.000 1.030 834 E CA -0.533 55.851 56.400 -0.027 0.000 0.852 834 E CB 0.973 30.663 29.700 -0.016 0.000 1.060 834 E HN 0.272 nan 8.360 nan 0.000 0.401 835 K N 5.627 125.736 120.400 -0.485 0.000 2.383 835 K HA 0.185 4.478 4.320 -0.046 0.000 0.286 835 K C -2.061 174.317 176.600 -0.369 0.000 1.051 835 K CA -1.550 54.188 56.287 -0.916 0.000 0.974 835 K CB 0.588 32.352 32.500 -1.227 0.000 0.968 835 K HN 0.377 nan 8.250 nan 0.000 0.475 836 P HA 0.093 nan 4.420 nan 0.000 0.274 836 P C -1.012 176.360 177.300 0.120 0.000 1.231 836 P CA -0.335 62.721 63.100 -0.073 0.000 0.790 836 P CB 1.136 32.721 31.700 -0.193 0.000 0.951 837 T N 2.316 116.986 114.554 0.193 0.000 2.848 837 T HA 0.406 4.729 4.350 -0.046 0.000 0.285 837 T C -2.508 172.275 174.700 0.137 0.000 0.995 837 T CA -1.342 60.860 62.100 0.169 0.000 0.970 837 T CB 0.829 69.740 68.868 0.072 0.000 0.976 837 T HN 0.270 nan 8.240 nan 0.000 0.441 838 P HA 0.108 nan 4.420 nan 0.000 0.260 838 P C -2.152 175.137 177.300 -0.019 0.000 1.172 838 P CA -0.755 62.219 63.100 -0.210 0.000 0.760 838 P CB -0.220 31.331 31.700 -0.247 0.000 0.773 839 P HA -0.000 nan 4.420 nan 0.000 0.269 839 P C -0.723 176.714 177.300 0.228 0.000 1.215 839 P CA 0.093 63.280 63.100 0.145 0.000 0.780 839 P CB 0.583 32.365 31.700 0.136 0.000 0.898 840 V N 3.189 123.208 119.914 0.175 0.000 2.406 840 V HA 0.148 4.240 4.120 -0.046 0.000 0.272 840 V C 1.020 177.077 176.094 -0.062 0.000 1.043 840 V CA -0.424 61.916 62.300 0.066 0.000 0.915 840 V CB 0.407 32.248 31.823 0.031 0.000 0.988 840 V HN 0.535 nan 8.190 nan 0.000 0.466 841 K N 7.762 127.961 120.400 -0.335 0.000 2.379 841 K HA 0.280 4.573 4.320 -0.046 0.000 0.284 841 K C -1.962 174.421 176.600 -0.362 0.000 1.044 841 K CA -1.170 54.594 56.287 -0.871 0.000 0.974 841 K CB 0.763 32.769 32.500 -0.824 0.000 0.962 841 K HN 0.503 nan 8.250 nan 0.000 0.474 842 P HA 0.074 nan 4.420 nan 0.000 0.274 842 P C -0.940 176.408 177.300 0.081 0.000 1.246 842 P CA -0.389 62.714 63.100 0.004 0.000 0.795 842 P CB 0.811 32.577 31.700 0.110 0.000 1.006 843 T N 0.551 115.138 114.554 0.054 0.000 2.771 843 T HA 0.497 4.820 4.350 -0.046 0.000 0.281 843 T C 0.146 174.637 174.700 -0.348 0.000 0.982 843 T CA -0.271 61.784 62.100 -0.076 0.000 0.978 843 T CB 0.915 69.736 68.868 -0.078 0.000 0.930 843 T HN 0.541 nan 8.240 nan 0.000 0.447 844 A N 5.295 127.759 122.820 -0.595 0.000 2.511 844 A HA 0.482 4.774 4.320 -0.046 0.000 0.242 844 A C -2.061 175.211 177.584 -0.520 0.000 1.069 844 A CA -1.034 50.343 52.037 -1.101 0.000 0.763 844 A CB -0.529 18.089 19.000 -0.637 0.000 1.001 844 A HN 0.529 nan 8.150 nan 0.000 0.498 845 P HA 0.153 nan 4.420 nan 0.000 0.267 845 P C -0.049 177.261 177.300 0.016 0.000 1.200 845 P CA 0.192 63.210 63.100 -0.137 0.000 0.772 845 P CB 0.336 31.971 31.700 -0.109 0.000 0.855 846 T N 3.065 117.634 114.554 0.025 0.000 2.870 846 T HA 0.075 4.398 4.350 -0.046 0.000 0.300 846 T C 0.385 175.067 174.700 -0.030 0.000 0.989 846 T CA -0.361 61.734 62.100 -0.009 0.000 1.139 846 T CB 0.041 68.882 68.868 -0.044 0.000 0.920 846 T HN 0.242 nan 8.240 nan 0.000 0.537 847 K N 4.406 124.715 120.400 -0.151 0.000 2.489 847 K HA 0.067 4.359 4.320 -0.046 0.000 0.278 847 K C -1.920 174.334 176.600 -0.577 0.000 1.000 847 K CA -0.993 55.015 56.287 -0.465 0.000 1.012 847 K CB 0.058 32.369 32.500 -0.314 0.000 0.903 847 K HN 0.439 nan 8.250 nan 0.000 0.485 848 P HA -0.015 nan 4.420 nan 0.000 0.268 848 P C -0.771 176.064 177.300 -0.776 0.000 1.205 848 P CA -0.090 62.539 63.100 -0.785 0.000 0.771 848 P CB 0.581 31.703 31.700 -0.963 0.000 0.858 849 T N 3.821 118.077 114.554 -0.496 0.000 2.762 849 T HA 0.305 4.628 4.350 -0.046 0.000 0.303 849 T C -0.170 174.396 174.700 -0.223 0.000 0.977 849 T CA 0.065 61.972 62.100 -0.321 0.000 0.961 849 T CB -0.439 68.334 68.868 -0.158 0.000 0.944 849 T HN 0.212 nan 8.240 nan 0.000 0.481 850 Y N 1.677 121.938 120.300 -0.065 0.000 2.419 850 Y HA 0.452 4.974 4.550 -0.046 0.000 0.328 850 Y C 1.015 176.895 175.900 -0.034 0.000 1.162 850 Y CA -1.318 56.755 58.100 -0.046 0.000 1.174 850 Y CB 1.422 39.854 38.460 -0.047 0.000 1.228 850 Y HN 0.518 nan 8.280 nan 0.000 0.473 851 E N 0.591 120.886 120.200 0.157 0.000 2.221 851 E HA 0.316 4.639 4.350 -0.046 0.000 0.268 851 E C -0.953 175.675 176.600 0.046 0.000 0.933 851 E CA -1.042 55.401 56.400 0.072 0.000 0.809 851 E CB 1.754 31.482 29.700 0.048 0.000 1.190 851 E HN 0.571 nan 8.360 nan 0.000 0.406 852 T N -0.935 113.636 114.554 0.028 0.000 2.882 852 T HA 0.301 4.623 4.350 -0.046 0.000 0.287 852 T C 0.125 174.828 174.700 0.004 0.000 0.992 852 T CA -0.904 61.202 62.100 0.011 0.000 1.076 852 T CB 1.144 70.018 68.868 0.010 0.000 0.961 852 T HN 0.302 nan 8.240 nan 0.000 0.490 853 E N 1.138 121.336 120.200 -0.004 0.000 2.349 853 E HA 0.359 4.681 4.350 -0.046 0.000 0.262 853 E C -0.492 176.106 176.600 -0.003 0.000 1.088 853 E CA -0.811 55.586 56.400 -0.005 0.000 0.899 853 E CB 0.722 30.416 29.700 -0.010 0.000 1.044 853 E HN 0.402 nan 8.360 nan 0.000 0.420 854 K N 2.231 122.630 120.400 -0.002 0.000 2.156 854 K HA 0.352 4.645 4.320 -0.046 0.000 0.254 854 K C -2.358 174.240 176.600 -0.002 0.000 0.950 854 K CA -1.894 54.392 56.287 -0.001 0.000 0.849 854 K CB 0.828 33.327 32.500 -0.001 0.000 1.100 854 K HN 0.270 nan 8.250 nan 0.000 0.434 855 P HA 0.171 nan 4.420 nan 0.000 0.277 855 P C -0.512 176.788 177.300 -0.001 0.000 1.240 855 P CA -0.418 62.681 63.100 -0.001 0.000 0.798 855 P CB 0.733 32.432 31.700 -0.001 0.000 0.979 856 L N 1.598 122.820 121.223 -0.001 0.000 2.464 856 L HA 0.233 4.546 4.340 -0.046 0.000 0.264 856 L C 1.203 178.073 176.870 0.001 0.000 1.199 856 L CA -0.350 54.489 54.840 -0.001 0.000 0.818 856 L CB -0.013 42.046 42.059 -0.001 0.000 1.102 856 L HN 0.306 nan 8.230 nan 0.000 0.473 857 K N 2.238 122.638 120.400 0.000 0.000 2.174 857 K HA 0.317 4.610 4.320 -0.046 0.000 0.275 857 K C -2.245 174.358 176.600 0.005 0.000 1.015 857 K CA -1.569 54.719 56.287 0.002 0.000 0.933 857 K CB 0.699 33.199 32.500 0.000 0.000 1.025 857 K HN 0.351 nan 8.250 nan 0.000 0.463 858 P HA 0.025 nan 4.420 nan 0.000 0.271 858 P C -0.780 176.531 177.300 0.018 0.000 1.216 858 P CA -0.319 62.788 63.100 0.013 0.000 0.776 858 P CB 0.879 32.588 31.700 0.014 0.000 0.881 859 A N 5.823 128.658 122.820 0.025 0.000 2.531 859 A HA 0.258 4.551 4.320 -0.046 0.000 0.236 859 A C -1.476 176.144 177.584 0.060 0.000 1.062 859 A CA -0.772 51.286 52.037 0.035 0.000 0.760 859 A CB -1.357 17.672 19.000 0.047 0.000 0.995 859 A HN 0.498 nan 8.150 nan 0.000 0.501 860 P HA 0.132 nan 4.420 nan 0.000 0.269 860 P C -0.109 177.313 177.300 0.202 0.000 1.209 860 P CA -0.120 63.052 63.100 0.120 0.000 0.776 860 P CB 0.821 32.587 31.700 0.110 0.000 0.876 861 V N 2.602 122.592 119.914 0.126 0.000 2.555 861 V HA 0.334 4.426 4.120 -0.046 0.000 0.286 861 V C 0.440 176.529 176.094 -0.007 0.000 1.044 861 V CA -0.356 61.982 62.300 0.063 0.000 1.026 861 V CB 0.292 32.119 31.823 0.007 0.000 0.981 861 V HN 0.825 nan 8.190 nan 0.000 0.480 862 A N 9.457 132.170 122.820 -0.178 0.000 2.511 862 A HA 0.523 4.816 4.320 -0.046 0.000 0.242 862 A C -1.823 175.498 177.584 -0.439 0.000 1.069 862 A CA -0.818 50.836 52.037 -0.638 0.000 0.763 862 A CB -0.303 18.400 19.000 -0.495 0.000 1.001 862 A HN 0.869 nan 8.150 nan 0.000 0.498 863 P HA 0.051 nan 4.420 nan 0.000 0.274 863 P C -0.746 176.238 177.300 -0.527 0.000 1.237 863 P CA -0.578 62.228 63.100 -0.489 0.000 0.793 863 P CB 0.586 31.937 31.700 -0.581 0.000 0.977 864 N N 2.086 120.574 118.700 -0.354 0.000 2.469 864 N HA 0.071 4.784 4.740 -0.046 0.000 0.239 864 N C -0.737 174.635 175.510 -0.230 0.000 1.053 864 N CA -0.250 52.671 53.050 -0.215 0.000 0.937 864 N CB -0.209 38.212 38.487 -0.110 0.000 1.163 864 N HN 0.233 nan 8.380 nan 0.000 0.509 865 Y N 1.259 121.528 120.300 -0.052 0.000 2.379 865 Y HA 0.057 4.580 4.550 -0.046 0.000 0.337 865 Y C 1.163 177.049 175.900 -0.023 0.000 1.238 865 Y CA -0.014 58.065 58.100 -0.035 0.000 1.405 865 Y CB 0.590 39.029 38.460 -0.034 0.000 1.310 865 Y HN 0.352 nan 8.280 nan 0.000 0.569 866 E N 2.065 122.352 120.200 0.144 0.000 2.383 866 E HA 0.124 4.447 4.350 -0.046 0.000 0.264 866 E C -0.707 175.939 176.600 0.076 0.000 1.050 866 E CA -0.534 55.913 56.400 0.077 0.000 0.896 866 E CB 0.645 30.378 29.700 0.055 0.000 0.982 866 E HN 0.409 nan 8.360 nan 0.000 0.424 867 K N 2.354 122.786 120.400 0.053 0.000 2.185 867 K HA 0.123 4.416 4.320 -0.046 0.000 0.271 867 K C -0.050 176.576 176.600 0.044 0.000 1.013 867 K CA -0.591 55.724 56.287 0.046 0.000 0.943 867 K CB 0.674 33.197 32.500 0.039 0.000 0.998 867 K HN 0.390 nan 8.250 nan 0.000 0.468 868 E N 3.126 123.353 120.200 0.046 0.000 2.383 868 E HA 0.110 4.433 4.350 -0.046 0.000 0.264 868 E C -1.967 174.688 176.600 0.092 0.000 1.050 868 E CA -1.608 54.826 56.400 0.057 0.000 0.896 868 E CB -0.131 29.606 29.700 0.062 0.000 0.982 868 E HN 0.433 nan 8.360 nan 0.000 0.424 869 P HA 0.111 nan 4.420 nan 0.000 0.274 869 P C -0.491 176.974 177.300 0.276 0.000 1.237 869 P CA -0.345 62.867 63.100 0.188 0.000 0.793 869 P CB 0.546 32.370 31.700 0.208 0.000 0.977 870 T N 2.595 117.235 114.554 0.144 0.000 2.806 870 T HA 0.329 4.652 4.350 -0.046 0.000 0.290 870 T C -2.196 172.351 174.700 -0.255 0.000 0.966 870 T CA -1.001 61.103 62.100 0.008 0.000 1.060 870 T CB 0.023 68.883 68.868 -0.012 0.000 0.927 870 T HN 0.317 nan 8.240 nan 0.000 0.485 871 P HA 0.146 nan 4.420 nan 0.000 0.265 871 P C -2.075 174.969 177.300 -0.427 0.000 1.193 871 P CA -0.917 61.610 63.100 -0.956 0.000 0.765 871 P CB -0.161 31.204 31.700 -0.557 0.000 0.823 872 P HA 0.158 nan 4.420 nan 0.000 0.274 872 P C -0.773 176.579 177.300 0.087 0.000 1.246 872 P CA -0.032 63.032 63.100 -0.061 0.000 0.795 872 P CB 0.761 32.446 31.700 -0.024 0.000 1.006 873 T N 0.517 115.136 114.554 0.108 0.000 2.885 873 T HA 0.409 4.731 4.350 -0.046 0.000 0.285 873 T C 0.197 174.893 174.700 -0.008 0.000 1.019 873 T CA -0.561 61.565 62.100 0.042 0.000 1.010 873 T CB 1.934 70.793 68.868 -0.016 0.000 1.022 873 T HN 0.396 nan 8.240 nan 0.000 0.466 874 R N 0.000 120.326 120.500 -0.291 0.000 2.786 874 R HA 0.000 4.313 4.340 -0.046 0.000 0.208 874 R CA 0.000 55.828 56.100 -0.452 0.000 0.921 874 R CB 0.000 29.791 30.300 -0.849 0.000 0.687 874 R HN 0.000 nan 8.270 nan 0.000 0.535