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 3ipk_1_B 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 0.000 177.598 177.584 0.023 0.000 1.274 386 A CA 0.000 52.047 52.037 0.016 0.000 0.836 386 A CB 0.000 19.008 19.000 0.013 0.000 0.831 387 A N 0.856 123.688 122.820 0.019 0.000 1.933 387 A HA -0.110 4.207 4.320 -0.004 0.000 0.218 387 A C 1.659 179.262 177.584 0.032 0.000 1.175 387 A CA 1.923 53.974 52.037 0.023 0.000 0.628 387 A CB -0.603 18.406 19.000 0.016 0.000 0.814 387 A HN 0.531 nan 8.150 nan 0.000 0.444 388 N N -0.602 118.116 118.700 0.031 0.000 2.300 388 N HA -0.113 4.624 4.740 -0.004 0.000 0.179 388 N C 1.702 177.257 175.510 0.075 0.000 1.016 388 N CA 1.400 54.475 53.050 0.042 0.000 0.876 388 N CB -0.122 38.377 38.487 0.019 0.000 0.979 388 N HN 0.613 nan 8.380 nan 0.000 0.432 389 E N 1.426 121.665 120.200 0.066 0.000 2.107 389 E HA 0.074 4.422 4.350 -0.004 0.000 0.191 389 E C 1.766 178.448 176.600 0.138 0.000 0.982 389 E CA 0.926 57.390 56.400 0.107 0.000 0.809 389 E CB -0.197 29.540 29.700 0.062 0.000 0.756 389 E HN 0.248 nan 8.360 nan 0.000 0.459 390 A N 0.623 123.492 122.820 0.081 0.000 1.898 390 A HA -0.184 4.134 4.320 -0.004 0.000 0.216 390 A C 2.103 179.720 177.584 0.055 0.000 1.181 390 A CA 1.888 53.960 52.037 0.059 0.000 0.620 390 A CB -0.887 18.135 19.000 0.037 0.000 0.819 390 A HN 0.397 nan 8.150 nan 0.000 0.442 391 D N -1.828 118.611 120.400 0.064 0.000 2.117 391 D HA -0.220 4.418 4.640 -0.004 0.000 0.197 391 D C 1.744 178.081 176.300 0.062 0.000 0.987 391 D CA 1.627 55.659 54.000 0.053 0.000 0.829 391 D CB -0.330 40.504 40.800 0.056 0.000 0.961 391 D HN 0.496 nan 8.370 nan 0.000 0.460 392 Y N 0.823 121.121 120.300 -0.002 0.000 2.145 392 Y HA -0.187 4.360 4.550 -0.004 0.000 0.286 392 Y C 2.151 178.052 175.900 0.001 0.000 1.145 392 Y CA 1.755 59.851 58.100 -0.006 0.000 1.148 392 Y CB -0.379 38.074 38.460 -0.011 0.000 0.981 392 Y HN -0.014 nan 8.280 nan 0.000 0.507 393 Q N 0.220 119.958 119.800 -0.104 0.000 2.124 393 Q HA -0.144 4.194 4.340 -0.004 0.000 0.202 393 Q C 2.553 178.463 176.000 -0.150 0.000 0.977 393 Q CA 1.367 57.072 55.803 -0.163 0.000 0.850 393 Q CB -0.831 27.906 28.738 -0.001 0.000 0.901 393 Q HN 0.642 nan 8.270 nan 0.000 0.429 394 A N 1.465 124.234 122.820 -0.086 0.000 1.902 394 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 394 A C 2.097 179.633 177.584 -0.079 0.000 1.181 394 A CA 1.599 53.601 52.037 -0.058 0.000 0.623 394 A CB -0.308 18.677 19.000 -0.025 0.000 0.818 394 A HN 0.272 nan 8.150 nan 0.000 0.443 395 K N -0.945 119.382 120.400 -0.121 0.000 2.097 395 K HA -0.071 4.247 4.320 -0.004 0.000 0.205 395 K C 1.920 178.442 176.600 -0.130 0.000 1.050 395 K CA 1.238 57.458 56.287 -0.111 0.000 0.938 395 K CB -0.344 32.084 32.500 -0.119 0.000 0.718 395 K HN 0.378 nan 8.250 nan 0.000 0.442 396 L N 1.354 122.401 121.223 -0.294 0.000 2.017 396 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 396 L C 2.052 178.914 176.870 -0.014 0.000 1.073 396 L CA 1.967 56.676 54.840 -0.218 0.000 0.745 396 L CB -0.839 40.970 42.059 -0.417 0.000 0.894 396 L HN 0.085 nan 8.230 nan 0.000 0.432 397 T N -0.076 114.445 114.554 -0.054 0.000 2.720 397 T HA -0.182 4.166 4.350 -0.004 0.000 0.268 397 T C 1.872 176.570 174.700 -0.003 0.000 1.037 397 T CA 1.447 63.536 62.100 -0.019 0.000 1.144 397 T CB -0.529 68.323 68.868 -0.028 0.000 0.864 397 T HN 0.538 nan 8.240 nan 0.000 0.444 398 A N 0.528 123.349 122.820 0.002 0.000 1.898 398 A HA -0.073 4.244 4.320 -0.004 0.000 0.216 398 A C 2.083 179.684 177.584 0.028 0.000 1.181 398 A CA 1.599 53.641 52.037 0.008 0.000 0.620 398 A CB -1.009 17.997 19.000 0.010 0.000 0.819 398 A HN 0.635 nan 8.150 nan 0.000 0.442 399 Y N 0.826 121.091 120.300 -0.059 0.000 2.165 399 Y HA -0.273 4.274 4.550 -0.004 0.000 0.286 399 Y C 2.383 178.262 175.900 -0.036 0.000 1.155 399 Y CA 2.342 60.414 58.100 -0.046 0.000 1.164 399 Y CB -0.528 37.897 38.460 -0.058 0.000 0.978 399 Y HN 0.448 nan 8.280 nan 0.000 0.513 400 Q N -0.480 119.224 119.800 -0.160 0.000 2.124 400 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 400 Q C 2.291 178.166 176.000 -0.208 0.000 0.977 400 Q CA 2.485 58.143 55.803 -0.242 0.000 0.850 400 Q CB -0.385 28.322 28.738 -0.052 0.000 0.901 400 Q HN 0.704 nan 8.270 nan 0.000 0.429 401 T N -1.316 113.163 114.554 -0.127 0.000 2.821 401 T HA -0.166 4.182 4.350 -0.004 0.000 0.267 401 T C 1.734 176.365 174.700 -0.115 0.000 1.046 401 T CA 1.350 63.392 62.100 -0.096 0.000 1.139 401 T CB -0.103 68.732 68.868 -0.055 0.000 0.871 401 T HN 0.168 nan 8.240 nan 0.000 0.454 402 E N 1.100 121.217 120.200 -0.138 0.000 2.072 402 E HA -0.021 4.327 4.350 -0.004 0.000 0.191 402 E C 1.990 178.483 176.600 -0.177 0.000 0.985 402 E CA 0.702 57.028 56.400 -0.124 0.000 0.801 402 E CB -0.682 28.966 29.700 -0.086 0.000 0.750 402 E HN 0.445 nan 8.360 nan 0.000 0.452 403 L N 0.370 121.395 121.223 -0.330 0.000 2.017 403 L HA -0.009 4.328 4.340 -0.004 0.000 0.208 403 L C 2.231 178.988 176.870 -0.190 0.000 1.073 403 L CA 2.266 56.906 54.840 -0.333 0.000 0.745 403 L CB -1.061 40.639 42.059 -0.598 0.000 0.894 403 L HN 0.189 nan 8.230 nan 0.000 0.432 404 A N -0.280 122.438 122.820 -0.170 0.000 1.908 404 A HA -0.281 4.037 4.320 -0.004 0.000 0.218 404 A C 2.560 180.100 177.584 -0.073 0.000 1.181 404 A CA 2.002 53.978 52.037 -0.103 0.000 0.627 404 A CB -0.717 18.232 19.000 -0.086 0.000 0.818 404 A HN 0.545 nan 8.150 nan 0.000 0.445 405 R N -0.443 120.014 120.500 -0.072 0.000 2.070 405 R HA -0.099 4.239 4.340 -0.004 0.000 0.233 405 R C 1.980 178.259 176.300 -0.036 0.000 1.137 405 R CA 1.904 57.977 56.100 -0.046 0.000 0.945 405 R CB -0.479 29.796 30.300 -0.041 0.000 0.845 405 R HN 0.294 nan 8.270 nan 0.000 0.430 406 V N 1.437 121.324 119.914 -0.045 0.000 2.343 406 V HA -0.264 3.854 4.120 -0.004 0.000 0.247 406 V C 2.397 178.478 176.094 -0.021 0.000 1.051 406 V CA 1.953 64.237 62.300 -0.025 0.000 1.036 406 V CB -0.540 31.266 31.823 -0.029 0.000 0.654 406 V HN 0.465 nan 8.190 nan 0.000 0.451 407 Q N -0.216 119.558 119.800 -0.043 0.000 2.084 407 Q HA -0.256 4.081 4.340 -0.004 0.000 0.202 407 Q C 2.386 178.371 176.000 -0.025 0.000 0.978 407 Q CA 1.745 57.523 55.803 -0.041 0.000 0.844 407 Q CB -0.252 28.454 28.738 -0.053 0.000 0.898 407 Q HN 0.582 nan 8.270 nan 0.000 0.426 408 K N 0.518 120.905 120.400 -0.022 0.000 2.057 408 K HA -0.150 4.168 4.320 -0.004 0.000 0.207 408 K C 2.026 178.632 176.600 0.009 0.000 1.049 408 K CA 1.118 57.400 56.287 -0.009 0.000 0.931 408 K CB -0.093 32.399 32.500 -0.013 0.000 0.714 408 K HN 0.167 nan 8.250 nan 0.000 0.440 409 A N 1.612 124.440 122.820 0.014 0.000 1.855 409 A HA -0.161 4.157 4.320 -0.004 0.000 0.215 409 A C 1.804 179.431 177.584 0.073 0.000 1.191 409 A CA 1.635 53.693 52.037 0.035 0.000 0.613 409 A CB -0.628 18.389 19.000 0.030 0.000 0.829 409 A HN 0.368 nan 8.150 nan 0.000 0.442 410 N N 0.564 119.312 118.700 0.080 0.000 2.166 410 N HA -0.101 4.636 4.740 -0.004 0.000 0.186 410 N C 1.854 177.422 175.510 0.096 0.000 1.019 410 N CA 1.485 54.623 53.050 0.146 0.000 0.856 410 N CB -0.573 37.932 38.487 0.030 0.000 0.993 410 N HN 0.478 nan 8.380 nan 0.000 0.426 411 A N 1.149 123.986 122.820 0.029 0.000 1.902 411 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 411 A C 2.051 179.672 177.584 0.062 0.000 1.181 411 A CA 1.691 53.741 52.037 0.021 0.000 0.623 411 A CB -0.590 18.410 19.000 0.001 0.000 0.818 411 A HN 0.306 nan 8.150 nan 0.000 0.443 412 D N 0.149 120.587 120.400 0.063 0.000 2.097 412 D HA -0.095 4.542 4.640 -0.004 0.000 0.195 412 D C 2.131 178.489 176.300 0.097 0.000 0.989 412 D CA 1.530 55.568 54.000 0.064 0.000 0.827 412 D CB -0.165 40.662 40.800 0.045 0.000 0.966 412 D HN 0.306 nan 8.370 nan 0.000 0.456 413 A N 1.112 124.009 122.820 0.129 0.000 1.902 413 A HA -0.191 4.126 4.320 -0.004 0.000 0.217 413 A C 2.246 179.972 177.584 0.237 0.000 1.181 413 A CA 1.875 54.000 52.037 0.147 0.000 0.623 413 A CB -0.588 18.490 19.000 0.129 0.000 0.818 413 A HN 0.290 nan 8.150 nan 0.000 0.443 414 K N -0.410 120.194 120.400 0.341 0.000 2.097 414 K HA -0.039 4.279 4.320 -0.004 0.000 0.205 414 K C 2.116 178.858 176.600 0.235 0.000 1.050 414 K CA 1.117 57.623 56.287 0.366 0.000 0.938 414 K CB -0.300 32.324 32.500 0.205 0.000 0.718 414 K HN 0.367 nan 8.250 nan 0.000 0.442 415 A N 0.952 123.860 122.820 0.146 0.000 1.930 415 A HA -0.059 4.259 4.320 -0.004 0.000 0.217 415 A C 2.289 179.928 177.584 0.091 0.000 1.175 415 A CA 1.692 53.785 52.037 0.093 0.000 0.627 415 A CB -0.691 18.345 19.000 0.060 0.000 0.815 415 A HN 0.458 nan 8.150 nan 0.000 0.443 416 A N -1.534 121.352 122.820 0.110 0.000 1.930 416 A HA -0.068 4.249 4.320 -0.004 0.000 0.217 416 A C 2.140 179.801 177.584 0.127 0.000 1.175 416 A CA 1.647 53.740 52.037 0.094 0.000 0.627 416 A CB -0.729 18.322 19.000 0.085 0.000 0.815 416 A HN 0.707 nan 8.150 nan 0.000 0.443 417 Y N 0.943 121.265 120.300 0.036 0.000 2.163 417 Y HA -0.123 4.424 4.550 -0.004 0.000 0.288 417 Y C 2.170 178.090 175.900 0.033 0.000 1.136 417 Y CA 1.978 60.096 58.100 0.029 0.000 1.147 417 Y CB -0.397 38.088 38.460 0.040 0.000 0.987 417 Y HN 0.466 nan 8.280 nan 0.000 0.509 418 E N -0.058 120.110 120.200 -0.052 0.000 2.204 418 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 418 E C 2.261 178.780 176.600 -0.134 0.000 0.990 418 E CA 0.816 57.120 56.400 -0.160 0.000 0.821 418 E CB -0.231 29.460 29.700 -0.016 0.000 0.750 418 E HN 0.575 nan 8.360 nan 0.000 0.477 419 A N 1.570 124.351 122.820 -0.065 0.000 1.872 419 A HA 0.010 4.327 4.320 -0.004 0.000 0.214 419 A C 2.408 179.951 177.584 -0.069 0.000 1.187 419 A CA 1.379 53.388 52.037 -0.047 0.000 0.614 419 A CB -0.494 18.500 19.000 -0.010 0.000 0.826 419 A HN 0.273 nan 8.150 nan 0.000 0.442 420 A N -0.556 122.220 122.820 -0.074 0.000 1.930 420 A HA 0.038 4.355 4.320 -0.004 0.000 0.217 420 A C 2.203 179.713 177.584 -0.124 0.000 1.175 420 A CA 1.672 53.669 52.037 -0.067 0.000 0.627 420 A CB -0.841 18.149 19.000 -0.017 0.000 0.815 420 A HN 0.346 nan 8.150 nan 0.000 0.443 421 V N -0.220 119.542 119.914 -0.253 0.000 2.295 421 V HA -0.250 3.867 4.120 -0.004 0.000 0.246 421 V C 3.043 179.046 176.094 -0.151 0.000 1.049 421 V CA 2.007 64.141 62.300 -0.276 0.000 1.024 421 V CB -1.128 30.403 31.823 -0.486 0.000 0.648 421 V HN 0.619 nan 8.190 nan 0.000 0.447 422 A N -0.101 122.642 122.820 -0.128 0.000 1.873 422 A HA -0.054 4.264 4.320 -0.004 0.000 0.215 422 A C 2.437 179.987 177.584 -0.056 0.000 1.186 422 A CA 1.884 53.874 52.037 -0.078 0.000 0.616 422 A CB -0.900 18.062 19.000 -0.063 0.000 0.823 422 A HN 0.560 nan 8.150 nan 0.000 0.442 423 A N 0.290 123.079 122.820 -0.052 0.000 1.940 423 A HA -0.264 4.054 4.320 -0.004 0.000 0.219 423 A C 1.946 179.512 177.584 -0.031 0.000 1.176 423 A CA 2.319 54.335 52.037 -0.034 0.000 0.631 423 A CB -0.820 18.163 19.000 -0.028 0.000 0.814 423 A HN 0.660 nan 8.150 nan 0.000 0.446 424 N N 0.343 119.019 118.700 -0.040 0.000 2.106 424 N HA -0.145 4.592 4.740 -0.004 0.000 0.188 424 N C 1.527 177.021 175.510 -0.026 0.000 1.029 424 N CA 1.820 54.853 53.050 -0.030 0.000 0.848 424 N CB -0.319 38.149 38.487 -0.033 0.000 1.007 424 N HN 0.471 nan 8.380 nan 0.000 0.423 425 N N 0.429 119.109 118.700 -0.033 0.000 2.166 425 N HA -0.125 4.612 4.740 -0.004 0.000 0.186 425 N C 1.555 177.053 175.510 -0.020 0.000 1.019 425 N CA 1.302 54.336 53.050 -0.026 0.000 0.856 425 N CB -0.569 37.900 38.487 -0.030 0.000 0.993 425 N HN 0.396 nan 8.380 nan 0.000 0.426 426 A N 1.211 124.018 122.820 -0.021 0.000 1.873 426 A HA 0.071 4.389 4.320 -0.004 0.000 0.215 426 A C 2.424 180.001 177.584 -0.013 0.000 1.186 426 A CA 1.862 53.889 52.037 -0.016 0.000 0.616 426 A CB -0.826 18.164 19.000 -0.017 0.000 0.823 426 A HN 0.315 nan 8.150 nan 0.000 0.442 427 A N 0.212 123.025 122.820 -0.013 0.000 1.902 427 A HA -0.189 4.129 4.320 -0.004 0.000 0.217 427 A C 1.923 179.502 177.584 -0.008 0.000 1.181 427 A CA 1.816 53.848 52.037 -0.010 0.000 0.623 427 A CB -0.591 18.404 19.000 -0.009 0.000 0.818 427 A HN 0.546 nan 8.150 nan 0.000 0.443 428 N N 0.370 119.065 118.700 -0.009 0.000 2.216 428 N HA -0.038 4.699 4.740 -0.004 0.000 0.183 428 N C 1.856 177.362 175.510 -0.006 0.000 1.017 428 N CA 1.415 54.461 53.050 -0.007 0.000 0.861 428 N CB -0.589 37.894 38.487 -0.007 0.000 0.986 428 N HN 0.449 nan 8.380 nan 0.000 0.428 429 A N 0.948 123.763 122.820 -0.008 0.000 1.972 429 A HA 0.021 4.338 4.320 -0.004 0.000 0.219 429 A C 2.326 179.907 177.584 -0.005 0.000 1.169 429 A CA 1.818 53.851 52.037 -0.007 0.000 0.635 429 A CB -0.613 18.382 19.000 -0.008 0.000 0.810 429 A HN 0.318 nan 8.150 nan 0.000 0.446 430 A N -0.549 122.268 122.820 -0.005 0.000 1.854 430 A HA 0.065 4.383 4.320 -0.004 0.000 0.214 430 A C 1.998 179.580 177.584 -0.003 0.000 1.192 430 A CA 1.547 53.582 52.037 -0.004 0.000 0.611 430 A CB -0.648 18.350 19.000 -0.004 0.000 0.832 430 A HN 0.378 nan 8.150 nan 0.000 0.442 431 L N 0.652 121.873 121.223 -0.003 0.000 2.013 431 L HA -0.210 4.128 4.340 -0.004 0.000 0.212 431 L C 3.044 179.912 176.870 -0.002 0.000 1.073 431 L CA 2.693 57.532 54.840 -0.002 0.000 0.753 431 L CB -1.240 40.818 42.059 -0.002 0.000 0.890 431 L HN 0.677 nan 8.230 nan 0.000 0.432 432 T N -3.476 111.076 114.554 -0.003 0.000 2.720 432 T HA -0.211 4.136 4.350 -0.004 0.000 0.268 432 T C 1.886 176.584 174.700 -0.003 0.000 1.037 432 T CA 1.192 63.291 62.100 -0.003 0.000 1.144 432 T CB -0.739 68.127 68.868 -0.003 0.000 0.864 432 T HN 0.289 nan 8.240 nan 0.000 0.444 433 A N 1.421 124.240 122.820 -0.003 0.000 1.929 433 A HA 0.026 4.343 4.320 -0.004 0.000 0.216 433 A C 2.303 179.887 177.584 -0.001 0.000 1.176 433 A CA 1.727 53.763 52.037 -0.002 0.000 0.628 433 A CB -0.676 18.323 19.000 -0.002 0.000 0.816 433 A HN 0.535 nan 8.150 nan 0.000 0.444 434 E N 0.813 121.012 120.200 -0.001 0.000 2.072 434 E HA -0.113 4.234 4.350 -0.004 0.000 0.190 434 E C 1.710 178.310 176.600 0.001 0.000 0.982 434 E CA 1.301 57.701 56.400 0.001 0.000 0.803 434 E CB -0.308 29.392 29.700 0.001 0.000 0.755 434 E HN 0.522 nan 8.360 nan 0.000 0.453 435 N N -0.260 118.440 118.700 -0.001 0.000 2.205 435 N HA -0.122 4.615 4.740 -0.004 0.000 0.186 435 N C 1.513 177.021 175.510 -0.003 0.000 1.015 435 N CA 1.701 54.750 53.050 -0.002 0.000 0.862 435 N CB -0.480 38.005 38.487 -0.003 0.000 0.986 435 N HN 0.217 nan 8.380 nan 0.000 0.429 436 T N 0.473 115.026 114.554 -0.003 0.000 2.995 436 T HA 0.055 4.403 4.350 -0.004 0.000 0.269 436 T C 1.890 176.589 174.700 -0.001 0.000 1.091 436 T CA 0.958 63.056 62.100 -0.003 0.000 1.128 436 T CB -0.049 68.817 68.868 -0.003 0.000 0.891 436 T HN 0.326 nan 8.240 nan 0.000 0.492 437 A N 0.883 123.704 122.820 0.002 0.000 1.930 437 A HA 0.112 4.430 4.320 -0.004 0.000 0.215 437 A C 2.038 179.627 177.584 0.008 0.000 1.176 437 A CA 0.794 52.833 52.037 0.005 0.000 0.632 437 A CB -0.426 18.577 19.000 0.005 0.000 0.819 437 A HN 0.389 nan 8.150 nan 0.000 0.445 438 I N -0.003 120.571 120.570 0.007 0.000 2.353 438 I HA -0.133 4.034 4.170 -0.004 0.000 0.248 438 I C 2.262 178.383 176.117 0.006 0.000 1.119 438 I CA 1.505 62.812 61.300 0.012 0.000 1.417 438 I CB -0.246 37.760 38.000 0.010 0.000 1.078 438 I HN 0.320 nan 8.210 nan 0.000 0.421 439 K N 0.922 121.319 120.400 -0.005 0.000 2.026 439 K HA -0.255 4.063 4.320 -0.004 0.000 0.208 439 K C 2.274 178.866 176.600 -0.015 0.000 1.048 439 K CA 1.605 57.880 56.287 -0.019 0.000 0.929 439 K CB -0.061 32.427 32.500 -0.020 0.000 0.713 439 K HN 0.152 nan 8.250 nan 0.000 0.439 440 K N 0.542 120.940 120.400 -0.003 0.000 2.057 440 K HA -0.128 4.189 4.320 -0.004 0.000 0.206 440 K C 2.129 178.739 176.600 0.016 0.000 1.050 440 K CA 1.207 57.496 56.287 0.004 0.000 0.935 440 K CB 0.026 32.530 32.500 0.007 0.000 0.715 440 K HN 0.103 nan 8.250 nan 0.000 0.439 441 R N 0.370 120.884 120.500 0.024 0.000 2.096 441 R HA -0.080 4.258 4.340 -0.004 0.000 0.235 441 R C 2.053 178.396 176.300 0.072 0.000 1.127 441 R CA 1.294 57.419 56.100 0.042 0.000 0.968 441 R CB -0.331 29.993 30.300 0.040 0.000 0.861 441 R HN 0.317 nan 8.270 nan 0.000 0.440 442 N N 0.930 119.666 118.700 0.059 0.000 2.062 442 N HA -0.103 4.634 4.740 -0.004 0.000 0.191 442 N C 1.814 177.336 175.510 0.020 0.000 1.042 442 N CA 1.510 54.605 53.050 0.076 0.000 0.845 442 N CB -0.509 37.937 38.487 -0.068 0.000 1.024 442 N HN 0.149 nan 8.380 nan 0.000 0.424 443 A N 1.480 124.276 122.820 -0.040 0.000 1.917 443 A HA -0.227 4.091 4.320 -0.004 0.000 0.219 443 A C 2.019 179.625 177.584 0.037 0.000 1.182 443 A CA 1.913 53.932 52.037 -0.029 0.000 0.633 443 A CB -0.792 18.192 19.000 -0.028 0.000 0.819 443 A HN 0.307 nan 8.150 nan 0.000 0.448 444 D N -0.059 120.369 120.400 0.048 0.000 2.106 444 D HA -0.146 4.491 4.640 -0.004 0.000 0.191 444 D C 2.161 178.520 176.300 0.098 0.000 0.997 444 D CA 1.801 55.837 54.000 0.061 0.000 0.834 444 D CB -0.226 40.604 40.800 0.050 0.000 0.956 444 D HN 0.351 nan 8.370 nan 0.000 0.448 445 A N 0.683 123.585 122.820 0.137 0.000 2.019 445 A HA -0.164 4.154 4.320 -0.004 0.000 0.219 445 A C 2.155 179.898 177.584 0.264 0.000 1.164 445 A CA 1.578 53.721 52.037 0.177 0.000 0.644 445 A CB -0.442 18.666 19.000 0.180 0.000 0.805 445 A HN 0.257 nan 8.150 nan 0.000 0.449 446 K N -0.344 120.241 120.400 0.310 0.000 2.155 446 K HA 0.034 4.351 4.320 -0.004 0.000 0.203 446 K C 2.090 178.839 176.600 0.250 0.000 1.052 446 K CA 0.955 57.452 56.287 0.350 0.000 0.948 446 K CB -0.258 32.351 32.500 0.182 0.000 0.728 446 K HN 0.357 nan 8.250 nan 0.000 0.448 447 A N 1.773 124.684 122.820 0.152 0.000 1.873 447 A HA -0.167 4.150 4.320 -0.004 0.000 0.215 447 A C 1.646 179.289 177.584 0.098 0.000 1.186 447 A CA 1.805 53.902 52.037 0.100 0.000 0.616 447 A CB -0.525 18.514 19.000 0.065 0.000 0.823 447 A HN 0.365 nan 8.150 nan 0.000 0.442 448 D N -1.343 119.124 120.400 0.112 0.000 2.123 448 D HA -0.190 4.447 4.640 -0.004 0.000 0.196 448 D C 1.724 178.093 176.300 0.115 0.000 0.992 448 D CA 1.845 55.902 54.000 0.095 0.000 0.833 448 D CB -0.525 40.331 40.800 0.093 0.000 0.954 448 D HN 0.607 nan 8.370 nan 0.000 0.455 449 Y N 2.100 122.427 120.300 0.044 0.000 2.089 449 Y HA -0.183 4.364 4.550 -0.004 0.000 0.282 449 Y C 2.121 178.046 175.900 0.041 0.000 1.139 449 Y CA 1.760 59.880 58.100 0.033 0.000 1.123 449 Y CB -0.367 38.117 38.460 0.040 0.000 0.980 449 Y HN -0.059 nan 8.280 nan 0.000 0.493 450 E N 0.186 120.307 120.200 -0.132 0.000 2.160 450 E HA -0.204 4.144 4.350 -0.004 0.000 0.195 450 E C 2.311 178.821 176.600 -0.151 0.000 0.991 450 E CA 0.851 57.115 56.400 -0.227 0.000 0.810 450 E CB -0.310 29.380 29.700 -0.016 0.000 0.742 450 E HN 0.609 nan 8.360 nan 0.000 0.466 451 A N 1.996 124.777 122.820 -0.065 0.000 1.855 451 A HA -0.193 4.124 4.320 -0.004 0.000 0.215 451 A C 1.962 179.517 177.584 -0.047 0.000 1.191 451 A CA 1.310 53.327 52.037 -0.034 0.000 0.613 451 A CB -0.240 18.761 19.000 0.002 0.000 0.829 451 A HN 0.034 nan 8.150 nan 0.000 0.442 452 K N -0.797 119.570 120.400 -0.056 0.000 2.283 452 K HA -0.038 4.279 4.320 -0.004 0.000 0.202 452 K C 1.690 178.255 176.600 -0.058 0.000 1.048 452 K CA 0.945 57.211 56.287 -0.036 0.000 0.948 452 K CB -0.259 32.234 32.500 -0.012 0.000 0.742 452 K HN 0.375 nan 8.250 nan 0.000 0.458 453 L N 0.858 121.969 121.223 -0.186 0.000 2.217 453 L HA -0.012 4.325 4.340 -0.004 0.000 0.211 453 L C 2.113 178.967 176.870 -0.028 0.000 1.107 453 L CA 1.242 55.977 54.840 -0.174 0.000 0.783 453 L CB -0.361 41.436 42.059 -0.437 0.000 0.919 453 L HN 0.065 nan 8.230 nan 0.000 0.442 454 A N -0.788 122.005 122.820 -0.045 0.000 1.929 454 A HA -0.176 4.142 4.320 -0.004 0.000 0.216 454 A C 2.412 179.998 177.584 0.004 0.000 1.176 454 A CA 1.530 53.557 52.037 -0.017 0.000 0.628 454 A CB -0.447 18.540 19.000 -0.022 0.000 0.816 454 A HN 0.442 nan 8.150 nan 0.000 0.444 455 K N -1.534 118.878 120.400 0.019 0.000 2.025 455 K HA -0.188 4.130 4.320 -0.004 0.000 0.207 455 K C 1.957 178.589 176.600 0.052 0.000 1.049 455 K CA 1.632 57.938 56.287 0.031 0.000 0.933 455 K CB -0.420 32.103 32.500 0.038 0.000 0.714 455 K HN 0.458 nan 8.250 nan 0.000 0.438 456 Y N 1.929 122.208 120.300 -0.035 0.000 2.207 456 Y HA -0.259 4.289 4.550 -0.004 0.000 0.287 456 Y C 2.350 178.240 175.900 -0.016 0.000 1.156 456 Y CA 2.140 60.223 58.100 -0.028 0.000 1.182 456 Y CB -0.376 38.060 38.460 -0.040 0.000 0.979 456 Y HN 0.254 nan 8.280 nan 0.000 0.521 457 Q N -0.206 119.524 119.800 -0.116 0.000 2.170 457 Q HA -0.165 4.173 4.340 -0.004 0.000 0.203 457 Q C 2.205 178.110 176.000 -0.158 0.000 0.976 457 Q CA 1.461 57.158 55.803 -0.176 0.000 0.858 457 Q CB -0.278 28.434 28.738 -0.042 0.000 0.907 457 Q HN 0.601 nan 8.270 nan 0.000 0.433 458 A N 0.539 123.301 122.820 -0.097 0.000 1.930 458 A HA -0.122 4.196 4.320 -0.004 0.000 0.215 458 A C 1.564 179.105 177.584 -0.071 0.000 1.176 458 A CA 1.279 53.278 52.037 -0.062 0.000 0.632 458 A CB -0.192 18.792 19.000 -0.027 0.000 0.819 458 A HN 0.403 nan 8.150 nan 0.000 0.445 459 D N -0.203 120.140 120.400 -0.095 0.000 2.144 459 D HA -0.104 4.533 4.640 -0.004 0.000 0.200 459 D C 1.822 178.065 176.300 -0.095 0.000 0.978 459 D CA 0.971 54.931 54.000 -0.067 0.000 0.833 459 D CB -0.290 40.490 40.800 -0.033 0.000 0.961 459 D HN 0.346 nan 8.370 nan 0.000 0.470 460 L N 1.284 122.348 121.223 -0.264 0.000 2.017 460 L HA -0.064 4.274 4.340 -0.004 0.000 0.208 460 L C 2.219 179.077 176.870 -0.020 0.000 1.073 460 L CA 1.635 56.350 54.840 -0.208 0.000 0.745 460 L CB -0.756 41.030 42.059 -0.456 0.000 0.894 460 L HN -0.040 nan 8.230 nan 0.000 0.432 461 A N -0.589 122.193 122.820 -0.065 0.000 1.940 461 A HA -0.288 4.029 4.320 -0.004 0.000 0.219 461 A C 2.338 179.918 177.584 -0.007 0.000 1.176 461 A CA 2.102 54.122 52.037 -0.028 0.000 0.631 461 A CB -0.627 18.352 19.000 -0.036 0.000 0.814 461 A HN 0.445 nan 8.150 nan 0.000 0.446 462 K N -0.929 119.475 120.400 0.006 0.000 2.025 462 K HA -0.169 4.148 4.320 -0.004 0.000 0.207 462 K C 1.820 178.442 176.600 0.037 0.000 1.049 462 K CA 1.875 58.174 56.287 0.020 0.000 0.933 462 K CB -0.797 31.720 32.500 0.029 0.000 0.714 462 K HN 0.504 nan 8.250 nan 0.000 0.438 463 Y N 1.160 121.433 120.300 -0.045 0.000 2.097 463 Y HA -0.278 4.269 4.550 -0.004 0.000 0.282 463 Y C 2.181 178.064 175.900 -0.028 0.000 1.152 463 Y CA 2.385 60.463 58.100 -0.037 0.000 1.136 463 Y CB -0.740 37.691 38.460 -0.049 0.000 0.975 463 Y HN 0.207 nan 8.280 nan 0.000 0.498 464 Q N 0.892 120.550 119.800 -0.237 0.000 2.112 464 Q HA -0.227 4.111 4.340 -0.004 0.000 0.206 464 Q C 2.410 178.271 176.000 -0.232 0.000 0.987 464 Q CA 2.358 57.980 55.803 -0.302 0.000 0.858 464 Q CB -0.411 28.280 28.738 -0.077 0.000 0.905 464 Q HN 0.597 nan 8.270 nan 0.000 0.420 465 K N -0.051 120.271 120.400 -0.129 0.000 2.009 465 K HA -0.193 4.125 4.320 -0.004 0.000 0.210 465 K C 1.198 177.747 176.600 -0.084 0.000 1.049 465 K CA 1.800 58.040 56.287 -0.079 0.000 0.929 465 K CB -0.128 32.350 32.500 -0.038 0.000 0.714 465 K HN 0.180 nan 8.250 nan 0.000 0.440 466 D N 0.891 121.235 120.400 -0.092 0.000 2.178 466 D HA -0.151 4.487 4.640 -0.004 0.000 0.202 466 D C 1.854 178.108 176.300 -0.077 0.000 0.974 466 D CA 0.639 54.608 54.000 -0.051 0.000 0.841 466 D CB -0.149 40.641 40.800 -0.017 0.000 0.953 466 D HN 0.183 nan 8.370 nan 0.000 0.478 467 L N 0.694 121.767 121.223 -0.251 0.000 2.141 467 L HA 0.035 4.372 4.340 -0.004 0.000 0.209 467 L C 1.976 178.785 176.870 -0.101 0.000 1.094 467 L CA 1.300 55.979 54.840 -0.267 0.000 0.763 467 L CB -0.474 41.228 42.059 -0.595 0.000 0.908 467 L HN -0.044 nan 8.230 nan 0.000 0.437 468 A N -1.548 121.211 122.820 -0.102 0.000 2.119 468 A HA -0.053 4.264 4.320 -0.004 0.000 0.216 468 A C 1.733 179.316 177.584 -0.001 0.000 1.152 468 A CA 1.268 53.279 52.037 -0.043 0.000 0.708 468 A CB -0.365 18.603 19.000 -0.053 0.000 0.805 468 A HN 0.506 nan 8.150 nan 0.000 0.460 469 D N -2.234 118.173 120.400 0.012 0.000 2.366 469 D HA 0.007 4.645 4.640 -0.004 0.000 0.205 469 D C 1.346 177.677 176.300 0.052 0.000 1.022 469 D CA 0.249 54.263 54.000 0.023 0.000 0.868 469 D CB -0.185 40.624 40.800 0.014 0.000 0.953 469 D HN 0.495 nan 8.370 nan 0.000 0.514 470 Y N 2.557 122.831 120.300 -0.044 0.000 2.069 470 Y HA -0.192 4.355 4.550 -0.004 0.000 0.278 470 Y C -0.847 175.043 175.900 -0.016 0.000 1.175 470 Y CA 2.011 60.092 58.100 -0.031 0.000 1.134 470 Y CB -1.294 37.144 38.460 -0.037 0.000 0.965 470 Y HN 0.002 nan 8.280 nan 0.000 0.498 471 P HA -0.218 nan 4.420 nan 0.000 0.216 471 P C 1.918 179.164 177.300 -0.090 0.000 1.153 471 P CA 2.460 65.533 63.100 -0.044 0.000 0.858 471 P CB -0.109 31.613 31.700 0.035 0.000 0.789 472 V N 0.074 119.955 119.914 -0.055 0.000 2.295 472 V HA -0.262 3.856 4.120 -0.004 0.000 0.246 472 V C 2.213 178.266 176.094 -0.068 0.000 1.049 472 V CA 1.917 64.189 62.300 -0.048 0.000 1.024 472 V CB -1.160 30.648 31.823 -0.026 0.000 0.648 472 V HN 0.141 nan 8.190 nan 0.000 0.447 473 K N -0.119 120.226 120.400 -0.091 0.000 2.026 473 K HA -0.164 4.153 4.320 -0.004 0.000 0.208 473 K C 2.144 178.676 176.600 -0.114 0.000 1.048 473 K CA 1.459 57.691 56.287 -0.091 0.000 0.929 473 K CB -0.487 31.957 32.500 -0.093 0.000 0.713 473 K HN 0.256 nan 8.250 nan 0.000 0.439 474 L N 1.980 123.051 121.223 -0.254 0.000 2.042 474 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 474 L C 2.206 179.045 176.870 -0.051 0.000 1.076 474 L CA 1.875 56.576 54.840 -0.231 0.000 0.749 474 L CB -0.418 41.354 42.059 -0.479 0.000 0.893 474 L HN -0.037 nan 8.230 nan 0.000 0.432 475 K N -0.070 120.287 120.400 -0.073 0.000 2.026 475 K HA -0.086 4.232 4.320 -0.004 0.000 0.208 475 K C 2.029 178.613 176.600 -0.026 0.000 1.048 475 K CA 1.730 57.994 56.287 -0.039 0.000 0.929 475 K CB -0.730 31.745 32.500 -0.041 0.000 0.713 475 K HN 0.407 nan 8.250 nan 0.000 0.439 476 A N -0.328 122.480 122.820 -0.021 0.000 1.908 476 A HA -0.190 4.128 4.320 -0.004 0.000 0.218 476 A C 2.236 179.816 177.584 -0.007 0.000 1.181 476 A CA 1.775 53.801 52.037 -0.019 0.000 0.627 476 A CB -1.028 17.963 19.000 -0.015 0.000 0.818 476 A HN 0.553 nan 8.150 nan 0.000 0.445 477 Y N 0.566 120.812 120.300 -0.090 0.000 2.089 477 Y HA -0.200 4.347 4.550 -0.004 0.000 0.282 477 Y C 2.257 178.113 175.900 -0.072 0.000 1.139 477 Y CA 2.329 60.379 58.100 -0.085 0.000 1.123 477 Y CB -0.600 37.803 38.460 -0.095 0.000 0.980 477 Y HN 0.440 nan 8.280 nan 0.000 0.493 478 E N -0.111 119.993 120.200 -0.159 0.000 2.118 478 E HA -0.228 4.120 4.350 -0.004 0.000 0.195 478 E C 1.714 178.189 176.600 -0.209 0.000 0.992 478 E CA 1.524 57.788 56.400 -0.227 0.000 0.804 478 E CB -0.143 29.529 29.700 -0.046 0.000 0.741 478 E HN 0.542 nan 8.360 nan 0.000 0.458 479 D N 0.117 120.432 120.400 -0.141 0.000 2.097 479 D HA -0.178 4.459 4.640 -0.004 0.000 0.195 479 D C 1.759 177.974 176.300 -0.140 0.000 0.989 479 D CA 1.033 54.965 54.000 -0.113 0.000 0.827 479 D CB -0.105 40.650 40.800 -0.076 0.000 0.966 479 D HN 0.203 nan 8.370 nan 0.000 0.456 480 E N -0.059 120.036 120.200 -0.175 0.000 2.106 480 E HA -0.175 4.173 4.350 -0.004 0.000 0.192 480 E C 1.884 178.352 176.600 -0.219 0.000 0.984 480 E CA 0.663 56.959 56.400 -0.172 0.000 0.806 480 E CB 0.199 29.805 29.700 -0.157 0.000 0.750 480 E HN 0.109 nan 8.360 nan 0.000 0.458 481 Q N 0.020 119.610 119.800 -0.351 0.000 2.096 481 Q HA -0.135 4.203 4.340 -0.004 0.000 0.204 481 Q C 2.264 178.145 176.000 -0.198 0.000 0.982 481 Q CA 1.839 57.440 55.803 -0.337 0.000 0.850 481 Q CB -0.592 27.837 28.738 -0.514 0.000 0.901 481 Q HN 0.317 nan 8.270 nan 0.000 0.422 482 T N 0.622 115.073 114.554 -0.171 0.000 2.708 482 T HA -0.142 4.206 4.350 -0.004 0.000 0.266 482 T C 1.974 176.619 174.700 -0.091 0.000 1.037 482 T CA 1.628 63.661 62.100 -0.111 0.000 1.146 482 T CB -0.287 68.526 68.868 -0.092 0.000 0.865 482 T HN 0.297 nan 8.240 nan 0.000 0.435 483 S N 0.469 116.112 115.700 -0.095 0.000 2.368 483 S HA -0.090 4.378 4.470 -0.004 0.000 0.225 483 S C 2.041 176.598 174.600 -0.071 0.000 1.030 483 S CA 0.689 58.845 58.200 -0.074 0.000 0.999 483 S CB -0.416 62.740 63.200 -0.073 0.000 0.844 483 S HN 0.267 nan 8.310 nan 0.000 0.459 484 I N 1.816 122.333 120.570 -0.089 0.000 2.142 484 I HA -0.153 4.015 4.170 -0.004 0.000 0.240 484 I C 2.401 178.479 176.117 -0.065 0.000 1.078 484 I CA 1.554 62.807 61.300 -0.078 0.000 1.343 484 I CB -1.370 36.573 38.000 -0.096 0.000 1.046 484 I HN 0.369 nan 8.210 nan 0.000 0.405 485 K N 0.825 121.182 120.400 -0.072 0.000 2.020 485 K HA -0.213 4.105 4.320 -0.004 0.000 0.212 485 K C 2.213 178.785 176.600 -0.046 0.000 1.050 485 K CA 1.939 58.192 56.287 -0.057 0.000 0.929 485 K CB -0.336 32.129 32.500 -0.059 0.000 0.714 485 K HN 0.338 nan 8.250 nan 0.000 0.443 486 A N 1.458 124.250 122.820 -0.046 0.000 1.883 486 A HA -0.202 4.115 4.320 -0.004 0.000 0.217 486 A C 2.393 179.960 177.584 -0.029 0.000 1.186 486 A CA 2.149 54.164 52.037 -0.036 0.000 0.624 486 A CB -0.860 18.118 19.000 -0.036 0.000 0.822 486 A HN 0.390 nan 8.150 nan 0.000 0.444 487 A N -0.857 121.944 122.820 -0.032 0.000 1.902 487 A HA -0.003 4.314 4.320 -0.004 0.000 0.217 487 A C 1.997 179.569 177.584 -0.019 0.000 1.181 487 A CA 1.740 53.764 52.037 -0.022 0.000 0.623 487 A CB -0.535 18.448 19.000 -0.028 0.000 0.818 487 A HN 0.406 nan 8.150 nan 0.000 0.443 488 L N -0.406 120.799 121.223 -0.029 0.000 2.141 488 L HA -0.074 4.264 4.340 -0.004 0.000 0.209 488 L C 2.937 179.790 176.870 -0.029 0.000 1.094 488 L CA 1.691 56.513 54.840 -0.029 0.000 0.763 488 L CB -0.937 41.101 42.059 -0.036 0.000 0.908 488 L HN 0.388 nan 8.230 nan 0.000 0.437 489 A N -0.974 121.828 122.820 -0.031 0.000 1.933 489 A HA -0.166 4.151 4.320 -0.004 0.000 0.218 489 A C 2.270 179.832 177.584 -0.036 0.000 1.175 489 A CA 1.394 53.410 52.037 -0.035 0.000 0.628 489 A CB -0.311 18.669 19.000 -0.034 0.000 0.814 489 A HN 0.358 nan 8.150 nan 0.000 0.444 490 E N 0.057 120.247 120.200 -0.017 0.000 2.072 490 E HA -0.084 4.263 4.350 -0.004 0.000 0.190 490 E C 2.061 178.679 176.600 0.031 0.000 0.982 490 E CA 0.780 57.183 56.400 0.005 0.000 0.803 490 E CB -0.441 29.282 29.700 0.039 0.000 0.755 490 E HN 0.669 nan 8.360 nan 0.000 0.453 491 L N 0.969 122.217 121.223 0.042 0.000 2.127 491 L HA -0.204 4.134 4.340 -0.004 0.000 0.211 491 L C 2.486 179.353 176.870 -0.005 0.000 1.089 491 L CA 1.047 55.924 54.840 0.062 0.000 0.757 491 L CB -0.346 41.722 42.059 0.016 0.000 0.899 491 L HN 0.095 nan 8.230 nan 0.000 0.434 492 E N 1.246 121.416 120.200 -0.049 0.000 2.171 492 E HA -0.245 4.102 4.350 -0.004 0.000 0.197 492 E C 1.763 178.286 176.600 -0.130 0.000 0.997 492 E CA 1.541 57.896 56.400 -0.076 0.000 0.810 492 E CB -0.040 29.619 29.700 -0.069 0.000 0.738 492 E HN 0.358 nan 8.360 nan 0.000 0.467 493 K N -0.988 119.270 120.400 -0.236 0.000 2.525 493 K HA -0.004 4.314 4.320 -0.004 0.000 0.192 493 K C 0.536 176.788 176.600 -0.581 0.000 1.029 493 K CA 0.603 56.644 56.287 -0.410 0.000 1.029 493 K CB 0.159 32.344 32.500 -0.526 0.000 0.814 493 K HN 0.287 nan 8.250 nan 0.000 0.503 494 H N -0.296 118.744 119.070 -0.049 0.000 3.230 494 H HA 0.066 4.619 4.556 -0.004 0.000 0.259 494 H C 1.010 176.293 175.328 -0.076 0.000 1.195 494 H CA 0.017 56.031 56.048 -0.058 0.000 1.112 494 H CB 0.558 30.285 29.762 -0.059 0.000 1.638 494 H HN 0.190 nan 8.280 nan 0.000 0.624 495 K N 0.781 121.180 120.400 -0.001 0.000 2.281 495 K HA -0.088 4.230 4.320 -0.004 0.000 0.203 495 K C 0.665 177.232 176.600 -0.055 0.000 1.046 495 K CA 1.326 57.590 56.287 -0.038 0.000 0.938 495 K CB 0.136 32.605 32.500 -0.052 0.000 0.737 495 K HN 0.000 nan 8.250 nan 0.000 0.458 496 N N 1.084 119.759 118.700 -0.041 0.000 2.236 496 N HA 0.050 4.787 4.740 -0.004 0.000 0.196 496 N C -0.598 174.882 175.510 -0.051 0.000 1.114 496 N CA 0.148 53.170 53.050 -0.047 0.000 0.859 496 N CB 0.497 38.964 38.487 -0.034 0.000 0.982 496 N HN 0.404 nan 8.380 nan 0.000 0.493 497 E N 1.011 121.180 120.200 -0.051 0.000 2.313 497 E HA 0.096 4.444 4.350 -0.004 0.000 0.272 497 E C -0.620 175.878 176.600 -0.170 0.000 1.038 497 E CA -0.646 55.714 56.400 -0.066 0.000 0.863 497 E CB 0.904 30.588 29.700 -0.027 0.000 1.060 497 E HN 0.038 nan 8.360 nan 0.000 0.402 498 D N 1.012 121.308 120.400 -0.174 0.000 2.571 498 D HA 0.015 4.653 4.640 -0.004 0.000 0.231 498 D C 1.155 176.969 176.300 -0.810 0.000 1.133 498 D CA 1.527 55.295 54.000 -0.386 0.000 0.862 498 D CB 0.685 41.449 40.800 -0.060 0.000 1.179 498 D HN 0.775 nan 8.370 nan 0.000 0.474 499 G N 2.443 110.274 108.800 -1.615 0.000 2.205 499 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.261 499 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.261 499 G C 0.333 174.790 174.900 -0.739 0.000 0.980 499 G CA -0.192 43.805 45.100 -1.838 0.000 0.632 499 G HN 0.583 nan 8.290 nan 0.000 0.533 500 N N 0.409 118.829 118.700 -0.467 0.000 2.438 500 N HA 0.395 5.132 4.740 -0.004 0.000 0.282 500 N C 0.190 175.583 175.510 -0.195 0.000 1.037 500 N CA -0.547 52.355 53.050 -0.248 0.000 0.942 500 N CB 1.445 39.840 38.487 -0.154 0.000 1.136 500 N HN 0.197 nan 8.380 nan 0.000 0.481 501 L N 2.239 123.376 121.223 -0.143 0.000 2.513 501 L HA -0.039 4.298 4.340 -0.004 0.000 0.272 501 L C 2.012 178.813 176.870 -0.116 0.000 1.187 501 L CA 0.148 54.912 54.840 -0.126 0.000 0.895 501 L CB 0.691 42.688 42.059 -0.103 0.000 1.147 501 L HN 0.749 nan 8.230 nan 0.000 0.483 502 T N 0.205 114.684 114.554 -0.125 0.000 2.849 502 T HA -0.145 4.202 4.350 -0.004 0.000 0.270 502 T C 0.672 175.319 174.700 -0.088 0.000 1.066 502 T CA 0.961 62.999 62.100 -0.102 0.000 1.130 502 T CB -0.115 68.691 68.868 -0.102 0.000 0.864 502 T HN 0.587 nan 8.240 nan 0.000 0.481 503 E N 2.399 122.540 120.200 -0.098 0.000 2.121 503 E HA 0.305 4.653 4.350 -0.004 0.000 0.255 503 E C -2.816 173.742 176.600 -0.071 0.000 0.906 503 E CA -2.656 53.696 56.400 -0.079 0.000 0.745 503 E CB 1.370 31.020 29.700 -0.085 0.000 1.155 503 E HN 0.256 nan 8.360 nan 0.000 0.424 504 P HA -0.110 nan 4.420 nan 0.000 0.256 504 P C -0.780 176.491 177.300 -0.049 0.000 1.173 504 P CA 0.654 63.724 63.100 -0.051 0.000 0.768 504 P CB 0.547 32.221 31.700 -0.042 0.000 0.758 505 S N 2.405 118.076 115.700 -0.049 0.000 2.564 505 S HA 0.778 5.246 4.470 -0.004 0.000 0.274 505 S C -1.101 173.475 174.600 -0.041 0.000 1.124 505 S CA -0.637 57.536 58.200 -0.045 0.000 0.869 505 S CB 1.102 64.271 63.200 -0.052 0.000 1.105 505 S HN 0.346 nan 8.310 nan 0.000 0.472 506 A N 2.054 124.851 122.820 -0.039 0.000 2.293 506 A HA 0.577 4.894 4.320 -0.004 0.000 0.302 506 A C -0.039 177.526 177.584 -0.032 0.000 1.119 506 A CA -0.512 51.503 52.037 -0.037 0.000 0.823 506 A CB 0.519 19.492 19.000 -0.044 0.000 1.097 506 A HN 0.820 nan 8.150 nan 0.000 0.491 507 Q N 1.387 121.173 119.800 -0.023 0.000 2.431 507 Q HA 0.030 4.368 4.340 -0.004 0.000 0.234 507 Q C 0.189 176.181 176.000 -0.013 0.000 1.203 507 Q CA -0.183 55.615 55.803 -0.010 0.000 0.902 507 Q CB 0.112 28.856 28.738 0.009 0.000 1.455 507 Q HN 0.794 nan 8.270 nan 0.000 0.515 508 N N 3.571 122.255 118.700 -0.026 0.000 2.424 508 N HA -0.053 4.684 4.740 -0.004 0.000 0.178 508 N C -0.006 175.505 175.510 0.001 0.000 1.060 508 N CA 0.131 53.148 53.050 -0.056 0.000 0.901 508 N CB 0.209 38.638 38.487 -0.097 0.000 0.979 508 N HN 0.424 nan 8.380 nan 0.000 0.451 509 L N 1.721 122.964 121.223 0.034 0.000 2.335 509 L HA 0.413 4.750 4.340 -0.004 0.000 0.268 509 L C -1.079 175.864 176.870 0.122 0.000 1.037 509 L CA -0.816 54.063 54.840 0.065 0.000 0.895 509 L CB 1.092 43.073 42.059 -0.130 0.000 1.266 509 L HN -0.195 nan 8.230 nan 0.000 0.439 510 V N 5.846 125.873 119.914 0.188 0.000 2.356 510 V HA 0.176 4.293 4.120 -0.004 0.000 0.258 510 V C -0.740 175.549 176.094 0.326 0.000 1.065 510 V CA -0.177 62.258 62.300 0.224 0.000 0.935 510 V CB -0.001 31.972 31.823 0.250 0.000 1.061 510 V HN 0.661 nan 8.190 nan 0.000 0.484 511 Y N 4.439 124.809 120.300 0.116 0.000 2.532 511 Y HA 0.364 4.912 4.550 -0.004 0.000 0.318 511 Y C 0.024 175.984 175.900 0.100 0.000 1.138 511 Y CA -1.181 56.995 58.100 0.127 0.000 1.306 511 Y CB 0.780 39.342 38.460 0.168 0.000 1.106 511 Y HN 0.641 nan 8.280 nan 0.000 0.588 512 D N 2.585 122.980 120.400 -0.008 0.000 2.470 512 D HA 0.222 4.859 4.640 -0.004 0.000 0.238 512 D C -0.601 175.642 176.300 -0.095 0.000 1.054 512 D CA 0.445 54.399 54.000 -0.076 0.000 0.896 512 D CB 1.566 42.373 40.800 0.012 0.000 1.118 512 D HN 0.296 nan 8.370 nan 0.000 0.497 513 L N 0.906 122.102 121.223 -0.045 0.000 2.588 513 L HA 0.309 4.647 4.340 -0.004 0.000 0.263 513 L C -1.741 175.136 176.870 0.012 0.000 0.935 513 L CA -0.086 54.737 54.840 -0.029 0.000 0.891 513 L CB 2.271 44.328 42.059 -0.003 0.000 1.318 513 L HN -0.308 nan 8.230 nan 0.000 0.409 514 E N 5.309 125.515 120.200 0.010 0.000 3.626 514 E HA 0.286 4.634 4.350 -0.004 0.000 0.245 514 E C -2.266 174.360 176.600 0.043 0.000 1.236 514 E CA -1.273 55.155 56.400 0.046 0.000 1.072 514 E CB 1.359 31.106 29.700 0.080 0.000 1.309 514 E HN 0.411 nan 8.360 nan 0.000 0.400 515 P HA -0.113 nan 4.420 nan 0.000 0.219 515 P C 0.920 178.240 177.300 0.034 0.000 1.146 515 P CA 1.089 64.207 63.100 0.029 0.000 0.808 515 P CB 0.351 32.062 31.700 0.017 0.000 0.779 516 N N -1.073 117.650 118.700 0.039 0.000 2.279 516 N HA 0.206 4.943 4.740 -0.004 0.000 0.226 516 N C -0.181 175.361 175.510 0.054 0.000 1.126 516 N CA -0.385 52.686 53.050 0.036 0.000 0.846 516 N CB -0.373 38.131 38.487 0.029 0.000 1.050 516 N HN -0.111 nan 8.380 nan 0.000 0.502 517 A N 0.222 123.090 122.820 0.080 0.000 2.386 517 A HA 0.367 4.684 4.320 -0.004 0.000 0.248 517 A C -0.187 177.471 177.584 0.122 0.000 1.082 517 A CA -0.205 51.902 52.037 0.117 0.000 0.789 517 A CB 0.154 19.248 19.000 0.156 0.000 1.025 517 A HN 0.416 nan 8.150 nan 0.000 0.490 518 N N 0.167 118.942 118.700 0.125 0.000 2.408 518 N HA 0.504 5.241 4.740 -0.004 0.000 0.280 518 N C -1.138 174.438 175.510 0.111 0.000 1.002 518 N CA -0.353 52.751 53.050 0.089 0.000 0.907 518 N CB 1.554 40.069 38.487 0.048 0.000 1.161 518 N HN 0.548 nan 8.380 nan 0.000 0.488 519 L N 1.145 122.414 121.223 0.077 0.000 2.296 519 L HA 0.637 4.975 4.340 -0.004 0.000 0.286 519 L C -0.256 176.587 176.870 -0.046 0.000 1.023 519 L CA -0.147 54.695 54.840 0.003 0.000 0.812 519 L CB 1.489 43.578 42.059 0.050 0.000 1.223 519 L HN 0.428 nan 8.230 nan 0.000 0.421 520 S N 4.956 120.600 115.700 -0.094 0.000 2.502 520 S HA 0.805 5.272 4.470 -0.004 0.000 0.304 520 S C -1.256 173.310 174.600 -0.057 0.000 1.097 520 S CA -0.561 57.602 58.200 -0.061 0.000 1.045 520 S CB 1.063 64.233 63.200 -0.049 0.000 1.019 520 S HN 0.685 nan 8.310 nan 0.000 0.481 521 L N 4.457 125.688 121.223 0.013 0.000 2.401 521 L HA 0.827 5.165 4.340 -0.004 0.000 0.266 521 L C -0.268 176.764 176.870 0.270 0.000 0.991 521 L CA 0.063 54.971 54.840 0.115 0.000 0.818 521 L CB 2.327 44.494 42.059 0.180 0.000 1.321 521 L HN 0.858 nan 8.230 nan 0.000 0.413 522 T N -0.214 114.483 114.554 0.238 0.000 2.916 522 T HA 0.850 5.197 4.350 -0.004 0.000 0.292 522 T C -0.509 174.233 174.700 0.070 0.000 1.064 522 T CA -0.643 61.612 62.100 0.258 0.000 1.011 522 T CB 1.876 70.827 68.868 0.138 0.000 1.152 522 T HN 0.756 nan 8.240 nan 0.000 0.510 523 T N 0.017 114.505 114.554 -0.109 0.000 2.885 523 T HA 0.424 4.771 4.350 -0.004 0.000 0.322 523 T C -1.083 173.511 174.700 -0.178 0.000 1.387 523 T CA -0.432 61.540 62.100 -0.214 0.000 1.041 523 T CB 1.541 70.132 68.868 -0.462 0.000 1.287 523 T HN 0.807 nan 8.240 nan 0.000 0.491 524 D N 1.040 121.378 120.400 -0.102 0.000 2.368 524 D HA 0.293 4.930 4.640 -0.004 0.000 0.218 524 D C 1.095 177.348 176.300 -0.079 0.000 1.112 524 D CA -0.089 53.871 54.000 -0.067 0.000 0.834 524 D CB 0.177 40.964 40.800 -0.022 0.000 0.953 524 D HN 0.594 nan 8.370 nan 0.000 0.505 525 G N -0.159 108.562 108.800 -0.132 0.000 3.075 525 G HA2 0.425 4.383 3.960 -0.004 0.000 0.156 525 G HA3 0.425 4.383 3.960 -0.004 0.000 0.156 525 G C -0.260 174.542 174.900 -0.163 0.000 1.403 525 G CA -0.613 44.422 45.100 -0.108 0.000 1.033 525 G HN -0.056 nan 8.290 nan 0.000 0.589 526 K N -0.179 120.131 120.400 -0.150 0.000 2.378 526 K HA 0.452 4.770 4.320 -0.004 0.000 0.252 526 K C -1.550 174.976 176.600 -0.124 0.000 0.931 526 K CA -0.578 55.636 56.287 -0.121 0.000 0.794 526 K CB 2.093 34.586 32.500 -0.012 0.000 1.181 526 K HN 0.245 nan 8.250 nan 0.000 0.425 527 F N 1.563 121.543 119.950 0.050 0.000 2.418 527 F HA 0.324 4.848 4.527 -0.004 0.000 0.341 527 F C 0.777 176.612 175.800 0.058 0.000 1.120 527 F CA -0.411 57.625 58.000 0.059 0.000 1.232 527 F CB 0.515 39.542 39.000 0.045 0.000 1.175 527 F HN 0.134 nan 8.300 nan 0.000 0.569 528 L N 2.974 124.367 121.223 0.283 0.000 2.329 528 L HA 0.390 4.728 4.340 -0.004 0.000 0.279 528 L C -0.113 176.826 176.870 0.115 0.000 1.014 528 L CA -1.068 53.869 54.840 0.162 0.000 0.814 528 L CB 1.585 43.730 42.059 0.142 0.000 1.257 528 L HN 0.513 nan 8.230 nan 0.000 0.424 529 K N 1.322 121.753 120.400 0.051 0.000 2.436 529 K HA 0.099 4.417 4.320 -0.004 0.000 0.275 529 K C 0.924 177.507 176.600 -0.029 0.000 0.999 529 K CA 0.183 56.477 56.287 0.011 0.000 0.980 529 K CB 1.065 33.557 32.500 -0.013 0.000 0.919 529 K HN 0.769 nan 8.250 nan 0.000 0.484 530 A N 2.251 125.056 122.820 -0.026 0.000 1.902 530 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 530 A C 2.168 179.642 177.584 -0.183 0.000 1.181 530 A CA 2.104 54.099 52.037 -0.070 0.000 0.623 530 A CB -0.678 18.339 19.000 0.029 0.000 0.818 530 A HN 0.843 nan 8.150 nan 0.000 0.443 531 S N 0.186 115.820 115.700 -0.110 0.000 2.382 531 S HA 0.016 4.483 4.470 -0.004 0.000 0.228 531 S C 2.051 176.556 174.600 -0.157 0.000 1.027 531 S CA 1.349 59.477 58.200 -0.119 0.000 0.991 531 S CB -0.647 62.512 63.200 -0.069 0.000 0.823 531 S HN 0.894 nan 8.310 nan 0.000 0.469 532 A N 1.431 124.167 122.820 -0.140 0.000 1.930 532 A HA 0.138 4.455 4.320 -0.004 0.000 0.217 532 A C 2.404 179.857 177.584 -0.219 0.000 1.175 532 A CA 1.413 53.362 52.037 -0.146 0.000 0.627 532 A CB -1.010 17.930 19.000 -0.100 0.000 0.815 532 A HN 0.441 nan 8.150 nan 0.000 0.443 533 V N 0.584 120.330 119.914 -0.279 0.000 2.343 533 V HA -0.264 3.853 4.120 -0.004 0.000 0.247 533 V C 2.338 178.181 176.094 -0.418 0.000 1.051 533 V CA 2.496 64.581 62.300 -0.359 0.000 1.036 533 V CB -0.810 30.796 31.823 -0.362 0.000 0.654 533 V HN 0.752 nan 8.190 nan 0.000 0.451 534 D N -0.062 119.950 120.400 -0.647 0.000 2.097 534 D HA -0.251 4.387 4.640 -0.004 0.000 0.195 534 D C 2.055 178.235 176.300 -0.201 0.000 0.989 534 D CA 1.573 55.320 54.000 -0.422 0.000 0.827 534 D CB -0.253 40.410 40.800 -0.228 0.000 0.966 534 D HN 0.452 nan 8.370 nan 0.000 0.456 535 D N -0.559 119.718 120.400 -0.205 0.000 2.144 535 D HA -0.156 4.481 4.640 -0.004 0.000 0.199 535 D C 1.928 178.093 176.300 -0.224 0.000 0.984 535 D CA 1.248 55.135 54.000 -0.190 0.000 0.834 535 D CB -0.068 40.647 40.800 -0.143 0.000 0.955 535 D HN 0.304 nan 8.370 nan 0.000 0.465 536 A N -0.039 122.640 122.820 -0.235 0.000 1.898 536 A HA -0.128 4.190 4.320 -0.004 0.000 0.216 536 A C 2.071 179.470 177.584 -0.307 0.000 1.181 536 A CA 0.759 52.627 52.037 -0.282 0.000 0.620 536 A CB -1.058 17.724 19.000 -0.363 0.000 0.819 536 A HN 0.244 nan 8.150 nan 0.000 0.442 537 F N 1.235 121.000 119.950 -0.308 0.000 2.216 537 F HA -0.159 4.365 4.527 -0.004 0.000 0.300 537 F C 2.819 178.344 175.800 -0.458 0.000 1.085 537 F CA 1.714 59.579 58.000 -0.225 0.000 1.326 537 F CB -0.078 38.926 39.000 0.008 0.000 1.027 537 F HN 0.352 nan 8.300 nan 0.000 0.497 538 S N -1.256 114.052 115.700 -0.654 0.000 2.561 538 S HA 0.049 4.517 4.470 -0.004 0.000 0.225 538 S C 0.606 175.027 174.600 -0.299 0.000 0.977 538 S CA 0.024 57.686 58.200 -0.897 0.000 0.926 538 S CB -0.296 62.385 63.200 -0.866 0.000 0.769 538 S HN 0.206 nan 8.310 nan 0.000 0.533 539 K N 0.351 120.623 120.400 -0.212 0.000 2.316 539 K HA 0.612 4.929 4.320 -0.004 0.000 0.234 539 K C 0.453 176.996 176.600 -0.095 0.000 1.054 539 K CA -0.339 55.873 56.287 -0.125 0.000 0.879 539 K CB 1.374 33.796 32.500 -0.130 0.000 1.252 539 K HN 0.098 nan 8.250 nan 0.000 0.471 540 S N -0.265 115.393 115.700 -0.071 0.000 3.416 540 S HA -0.294 4.174 4.470 -0.004 0.000 0.627 540 S C 1.494 176.083 174.600 -0.019 0.000 2.746 540 S CA 2.069 60.233 58.200 -0.059 0.000 3.896 540 S CB -1.684 61.455 63.200 -0.102 0.000 0.264 540 S HN 0.925 nan 8.310 nan 0.000 1.229 541 T N 0.240 114.790 114.554 -0.007 0.000 2.897 541 T HA -0.009 4.338 4.350 -0.004 0.000 0.271 541 T C 1.663 176.414 174.700 0.086 0.000 1.084 541 T CA 2.037 64.176 62.100 0.066 0.000 1.123 541 T CB -0.804 68.160 68.868 0.161 0.000 0.865 541 T HN 1.314 nan 8.240 nan 0.000 0.496 542 S N 0.063 115.798 115.700 0.058 0.000 2.540 542 S HA 0.279 4.746 4.470 -0.004 0.000 0.218 542 S C 1.676 176.380 174.600 0.174 0.000 0.977 542 S CA -0.262 58.009 58.200 0.119 0.000 0.918 542 S CB 0.012 63.267 63.200 0.092 0.000 0.806 542 S HN 0.560 nan 8.310 nan 0.000 0.496 543 K N 1.923 122.386 120.400 0.106 0.000 2.026 543 K HA -0.045 4.272 4.320 -0.004 0.000 0.208 543 K C 2.236 178.944 176.600 0.180 0.000 1.048 543 K CA 1.352 57.718 56.287 0.133 0.000 0.929 543 K CB -0.717 31.818 32.500 0.058 0.000 0.713 543 K HN 0.416 nan 8.250 nan 0.000 0.439 544 A N 1.722 124.613 122.820 0.119 0.000 1.892 544 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 544 A C 1.987 179.626 177.584 0.091 0.000 1.188 544 A CA 1.739 53.829 52.037 0.089 0.000 0.631 544 A CB -0.406 18.630 19.000 0.060 0.000 0.822 544 A HN 0.233 nan 8.150 nan 0.000 0.447 545 K N -1.648 118.827 120.400 0.125 0.000 2.103 545 K HA -0.089 4.229 4.320 -0.004 0.000 0.204 545 K C 1.863 178.536 176.600 0.122 0.000 1.052 545 K CA 1.393 57.742 56.287 0.105 0.000 0.945 545 K CB -0.649 31.936 32.500 0.140 0.000 0.722 545 K HN 0.664 nan 8.250 nan 0.000 0.443 546 Y N 2.765 123.140 120.300 0.124 0.000 2.165 546 Y HA -0.218 4.329 4.550 -0.004 0.000 0.286 546 Y C 1.464 177.382 175.900 0.029 0.000 1.155 546 Y CA 1.710 59.930 58.100 0.200 0.000 1.164 546 Y CB -0.066 38.574 38.460 0.300 0.000 0.978 546 Y HN 0.081 nan 8.280 nan 0.000 0.513 547 D N -0.160 120.332 120.400 0.155 0.000 2.350 547 D HA -0.129 4.508 4.640 -0.004 0.000 0.216 547 D C 0.998 177.191 176.300 -0.179 0.000 0.968 547 D CA 1.108 55.115 54.000 0.011 0.000 0.894 547 D CB -0.146 40.700 40.800 0.076 0.000 0.909 547 D HN 0.600 nan 8.370 nan 0.000 0.520 548 Q N -0.081 119.580 119.800 -0.232 0.000 2.188 548 Q HA 0.157 4.494 4.340 -0.004 0.000 0.212 548 Q C -0.319 175.360 176.000 -0.535 0.000 0.846 548 Q CA -0.186 55.442 55.803 -0.292 0.000 0.989 548 Q CB 0.553 29.192 28.738 -0.166 0.000 1.114 548 Q HN 0.058 nan 8.270 nan 0.000 0.488 549 K N 0.686 120.490 120.400 -0.992 0.000 3.125 549 K HA -0.183 4.134 4.320 -0.004 0.000 0.268 549 K C -0.804 175.254 176.600 -0.903 0.000 1.078 549 K CA 0.586 55.712 56.287 -1.936 0.000 0.775 549 K CB -1.514 29.942 32.500 -1.741 0.000 1.253 549 K HN 0.328 nan 8.250 nan 0.000 0.486 550 I N 1.033 121.379 120.570 -0.373 0.000 2.533 550 I HA 0.270 4.437 4.170 -0.004 0.000 0.290 550 I C 0.018 176.257 176.117 0.203 0.000 1.056 550 I CA -0.902 60.389 61.300 -0.016 0.000 1.057 550 I CB 1.744 39.725 38.000 -0.033 0.000 1.240 550 I HN -0.022 nan 8.210 nan 0.000 0.423 551 L N 5.888 127.249 121.223 0.230 0.000 2.270 551 L HA 0.329 4.667 4.340 -0.004 0.000 0.286 551 L C -0.125 176.918 176.870 0.288 0.000 1.059 551 L CA -0.392 54.569 54.840 0.201 0.000 0.839 551 L CB 0.766 42.800 42.059 -0.041 0.000 1.221 551 L HN 0.543 nan 8.230 nan 0.000 0.431 552 Q N 2.620 122.670 119.800 0.416 0.000 2.566 552 Q HA 0.186 4.524 4.340 -0.004 0.000 0.221 552 Q C 0.613 176.785 176.000 0.288 0.000 1.195 552 Q CA -0.246 55.719 55.803 0.270 0.000 0.967 552 Q CB 0.843 29.700 28.738 0.199 0.000 1.337 552 Q HN 0.574 nan 8.270 nan 0.000 0.553 553 L N 1.809 123.126 121.223 0.157 0.000 2.081 553 L HA -0.226 4.112 4.340 -0.004 0.000 0.212 553 L C 1.638 178.290 176.870 -0.363 0.000 1.080 553 L CA 2.041 56.766 54.840 -0.192 0.000 0.754 553 L CB -0.461 41.120 42.059 -0.797 0.000 0.893 553 L HN 0.710 nan 8.230 nan 0.000 0.433 554 D N -2.147 118.204 120.400 -0.081 0.000 2.363 554 D HA -0.135 4.502 4.640 -0.004 0.000 0.226 554 D C 0.692 177.005 176.300 0.023 0.000 1.020 554 D CA 0.566 54.688 54.000 0.203 0.000 0.892 554 D CB -0.125 40.832 40.800 0.261 0.000 0.900 554 D HN 0.319 nan 8.370 nan 0.000 0.531 555 D N -0.002 120.423 120.400 0.042 0.000 2.398 555 D HA 0.099 4.737 4.640 -0.004 0.000 0.210 555 D C 0.321 176.717 176.300 0.159 0.000 1.094 555 D CA -0.432 53.621 54.000 0.089 0.000 0.839 555 D CB 0.392 41.255 40.800 0.104 0.000 0.963 555 D HN 0.128 nan 8.370 nan 0.000 0.506 556 L N 1.965 123.192 121.223 0.007 0.000 2.477 556 L HA 0.113 4.451 4.340 -0.004 0.000 0.272 556 L C -0.098 176.779 176.870 0.011 0.000 1.157 556 L CA -0.010 54.691 54.840 -0.230 0.000 0.889 556 L CB 0.458 42.096 42.059 -0.700 0.000 1.158 556 L HN -0.201 nan 8.230 nan 0.000 0.473 557 D N 4.832 125.155 120.400 -0.127 0.000 2.365 557 D HA 0.043 4.681 4.640 -0.004 0.000 0.237 557 D C 1.243 177.407 176.300 -0.227 0.000 1.190 557 D CA -0.199 53.672 54.000 -0.216 0.000 0.867 557 D CB 0.511 41.166 40.800 -0.243 0.000 1.050 557 D HN 0.588 nan 8.370 nan 0.000 0.491 558 I N 1.346 121.819 120.570 -0.161 0.000 3.176 558 I HA -0.075 4.093 4.170 -0.004 0.000 0.275 558 I C 1.612 177.643 176.117 -0.143 0.000 1.298 558 I CA 0.763 61.968 61.300 -0.159 0.000 1.445 558 I CB -0.557 37.434 38.000 -0.016 0.000 1.075 558 I HN 0.284 nan 8.210 nan 0.000 0.482 559 T N -1.476 112.993 114.554 -0.143 0.000 2.929 559 T HA -0.124 4.223 4.350 -0.004 0.000 0.271 559 T C 1.235 175.866 174.700 -0.116 0.000 1.085 559 T CA 1.693 63.725 62.100 -0.113 0.000 1.125 559 T CB -1.110 67.691 68.868 -0.112 0.000 0.874 559 T HN 0.581 nan 8.240 nan 0.000 0.494 560 N N 0.373 118.982 118.700 -0.152 0.000 2.370 560 N HA 0.324 5.061 4.740 -0.004 0.000 0.198 560 N C 0.752 176.168 175.510 -0.157 0.000 1.156 560 N CA -0.025 52.935 53.050 -0.150 0.000 0.839 560 N CB -0.013 38.369 38.487 -0.174 0.000 0.989 560 N HN 0.388 nan 8.380 nan 0.000 0.468 561 L N -0.443 120.690 121.223 -0.150 0.000 2.858 561 L HA 0.214 4.551 4.340 -0.004 0.000 0.251 561 L C 0.857 177.684 176.870 -0.070 0.000 1.149 561 L CA 0.208 54.967 54.840 -0.135 0.000 0.955 561 L CB 0.439 42.387 42.059 -0.185 0.000 1.289 561 L HN 0.115 nan 8.230 nan 0.000 0.542 562 E N -0.276 119.887 120.200 -0.061 0.000 2.474 562 E HA 0.033 4.381 4.350 -0.004 0.000 0.195 562 E C 0.016 176.600 176.600 -0.027 0.000 1.039 562 E CA -0.168 56.212 56.400 -0.033 0.000 0.881 562 E CB 0.415 30.098 29.700 -0.029 0.000 0.970 562 E HN 0.324 nan 8.360 nan 0.000 0.486 563 Q N 0.395 120.174 119.800 -0.036 0.000 2.373 563 Q HA 0.033 4.371 4.340 -0.004 0.000 0.255 563 Q C 1.244 177.233 176.000 -0.018 0.000 0.980 563 Q CA 0.088 55.875 55.803 -0.028 0.000 0.882 563 Q CB 1.084 29.800 28.738 -0.036 0.000 1.249 563 Q HN 0.098 nan 8.270 nan 0.000 0.438 564 S N 1.453 117.146 115.700 -0.011 0.000 2.387 564 S HA -0.253 4.214 4.470 -0.004 0.000 0.230 564 S C 1.039 175.638 174.600 -0.002 0.000 1.035 564 S CA 1.650 59.848 58.200 -0.003 0.000 1.014 564 S CB -0.449 62.750 63.200 -0.002 0.000 0.836 564 S HN 0.788 nan 8.310 nan 0.000 0.466 565 N N 1.248 119.943 118.700 -0.009 0.000 2.449 565 N HA 0.058 4.796 4.740 -0.004 0.000 0.191 565 N C 0.228 175.730 175.510 -0.012 0.000 1.161 565 N CA 0.624 53.669 53.050 -0.009 0.000 0.863 565 N CB -0.335 38.143 38.487 -0.015 0.000 0.980 565 N HN 0.336 nan 8.380 nan 0.000 0.458 566 D N -0.171 120.221 120.400 -0.013 0.000 2.350 566 D HA 0.067 4.704 4.640 -0.004 0.000 0.213 566 D C -0.159 176.147 176.300 0.011 0.000 1.031 566 D CA 0.107 54.096 54.000 -0.018 0.000 0.861 566 D CB 0.477 41.256 40.800 -0.035 0.000 0.926 566 D HN 0.092 nan 8.370 nan 0.000 0.520 567 V N 1.387 121.316 119.914 0.025 0.000 2.555 567 V HA 0.443 4.560 4.120 -0.004 0.000 0.286 567 V C 0.583 176.719 176.094 0.070 0.000 1.044 567 V CA -0.628 61.706 62.300 0.058 0.000 1.026 567 V CB 1.090 32.944 31.823 0.053 0.000 0.981 567 V HN 0.069 nan 8.190 nan 0.000 0.480 568 A N 3.479 126.369 122.820 0.116 0.000 2.320 568 A HA 0.628 4.946 4.320 -0.004 0.000 0.334 568 A C 1.054 178.724 177.584 0.144 0.000 1.147 568 A CA 0.090 52.185 52.037 0.097 0.000 0.820 568 A CB 1.369 20.417 19.000 0.079 0.000 1.218 568 A HN 1.042 nan 8.150 nan 0.000 0.482 569 S N 0.117 115.861 115.700 0.073 0.000 2.489 569 S HA 0.172 4.640 4.470 -0.004 0.000 0.228 569 S C 0.693 175.311 174.600 0.030 0.000 0.995 569 S CA 0.834 59.087 58.200 0.088 0.000 0.934 569 S CB -0.631 62.589 63.200 0.034 0.000 0.771 569 S HN 1.852 nan 8.310 nan 0.000 0.522 570 S N -0.126 115.451 115.700 -0.204 0.000 2.643 570 S HA 0.551 5.018 4.470 -0.004 0.000 0.270 570 S C -0.675 173.369 174.600 -0.928 0.000 1.166 570 S CA -1.108 56.612 58.200 -0.798 0.000 0.815 570 S CB 0.879 63.816 63.200 -0.438 0.000 1.139 570 S HN 0.357 nan 8.310 nan 0.000 0.472 571 M N 1.196 120.046 119.600 -1.249 0.000 2.251 571 M HA 0.242 4.719 4.480 -0.004 0.000 0.343 571 M C -0.605 175.578 176.300 -0.195 0.000 1.245 571 M CA 0.888 55.887 55.300 -0.503 0.000 1.061 571 M CB -0.054 32.386 32.600 -0.267 0.000 1.723 571 M HN 0.787 nan 8.290 nan 0.000 0.449 572 E N 4.589 124.765 120.200 -0.039 0.000 2.266 572 E HA 0.480 4.828 4.350 -0.004 0.000 0.268 572 E C -1.451 175.184 176.600 0.059 0.000 0.879 572 E CA -0.742 55.661 56.400 0.004 0.000 0.762 572 E CB 2.232 31.941 29.700 0.015 0.000 1.199 572 E HN 0.686 nan 8.360 nan 0.000 0.422 573 L N 2.744 124.008 121.223 0.069 0.000 2.357 573 L HA 0.511 4.849 4.340 -0.004 0.000 0.273 573 L C -0.780 176.202 176.870 0.186 0.000 1.080 573 L CA -0.684 54.209 54.840 0.089 0.000 0.803 573 L CB 0.502 42.570 42.059 0.015 0.000 1.174 573 L HN 0.541 nan 8.230 nan 0.000 0.443 574 Y N 0.863 121.047 120.300 -0.195 0.000 2.588 574 Y HA 0.793 5.340 4.550 -0.004 0.000 0.343 574 Y C -0.040 175.424 175.900 -0.727 0.000 1.065 574 Y CA -0.187 57.653 58.100 -0.434 0.000 1.038 574 Y CB 2.306 40.431 38.460 -0.560 0.000 1.297 574 Y HN 0.658 nan 8.280 nan 0.000 0.467 575 G N 2.214 110.120 108.800 -1.489 0.000 2.345 575 G HA2 0.062 4.020 3.960 -0.004 0.000 0.285 575 G HA3 0.062 4.020 3.960 -0.004 0.000 0.285 575 G C -1.819 172.591 174.900 -0.816 0.000 1.297 575 G CA -0.629 43.873 45.100 -0.997 0.000 0.875 575 G HN 0.999 nan 8.290 nan 0.000 0.506 576 N N 0.411 118.936 118.700 -0.291 0.000 3.298 576 N HA 0.484 5.222 4.740 -0.004 0.000 0.292 576 N C -0.391 175.055 175.510 -0.105 0.000 1.271 576 N CA -0.261 52.637 53.050 -0.253 0.000 1.184 576 N CB -0.513 37.959 38.487 -0.025 0.000 1.452 576 N HN 0.747 nan 8.380 nan 0.000 0.534 577 F N -2.388 117.372 119.950 -0.318 0.000 2.692 577 F HA 0.839 5.363 4.527 -0.004 0.000 0.320 577 F C 0.918 176.572 175.800 -0.244 0.000 1.123 577 F CA -0.322 57.547 58.000 -0.218 0.000 0.961 577 F CB 0.799 39.693 39.000 -0.177 0.000 1.383 577 F HN 0.281 nan 8.300 nan 0.000 0.483 578 G N 1.375 110.167 108.800 -0.013 0.000 2.591 578 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.298 578 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.298 578 G C 0.528 175.288 174.900 -0.233 0.000 1.195 578 G CA 0.651 45.670 45.100 -0.135 0.000 0.989 578 G HN 1.447 nan 8.290 nan 0.000 0.551 579 D N 0.805 121.014 120.400 -0.317 0.000 2.363 579 D HA 0.035 4.672 4.640 -0.004 0.000 0.226 579 D C 1.314 177.352 176.300 -0.437 0.000 1.020 579 D CA 0.991 54.824 54.000 -0.278 0.000 0.892 579 D CB 0.043 40.705 40.800 -0.229 0.000 0.900 579 D HN 0.377 nan 8.370 nan 0.000 0.531 580 K N 0.321 120.346 120.400 -0.626 0.000 2.438 580 K HA 0.319 4.636 4.320 -0.004 0.000 0.205 580 K C 0.223 176.559 176.600 -0.440 0.000 1.033 580 K CA -0.405 55.291 56.287 -0.985 0.000 1.089 580 K CB 1.264 33.010 32.500 -1.257 0.000 0.857 580 K HN 0.144 nan 8.250 nan 0.000 0.522 581 A N 0.260 122.957 122.820 -0.206 0.000 2.511 581 A HA 0.433 4.750 4.320 -0.004 0.000 0.242 581 A C 1.302 178.939 177.584 0.089 0.000 1.069 581 A CA 1.183 53.200 52.037 -0.034 0.000 0.763 581 A CB -0.202 18.789 19.000 -0.014 0.000 1.001 581 A HN 0.551 nan 8.150 nan 0.000 0.498 582 G N 0.534 109.394 108.800 0.100 0.000 2.217 582 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.246 582 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.246 582 G C 0.079 175.078 174.900 0.165 0.000 0.990 582 G CA 0.332 45.501 45.100 0.114 0.000 0.627 582 G HN 0.740 nan 8.290 nan 0.000 0.522 583 W N 1.411 122.643 121.300 -0.112 0.000 2.086 583 W HA 0.727 5.385 4.660 -0.004 0.000 0.355 583 W C 0.806 177.267 176.519 -0.096 0.000 1.313 583 W CA 0.167 57.436 57.345 -0.126 0.000 1.358 583 W CB 0.697 30.047 29.460 -0.183 0.000 1.166 583 W HN 0.119 nan 8.180 nan 0.000 0.630 584 S N -0.204 115.566 115.700 0.116 0.000 2.648 584 S HA 0.745 5.213 4.470 -0.004 0.000 0.305 584 S C -0.191 174.460 174.600 0.086 0.000 1.094 584 S CA -0.699 57.534 58.200 0.054 0.000 0.983 584 S CB 1.796 64.987 63.200 -0.014 0.000 1.101 584 S HN 0.396 nan 8.310 nan 0.000 0.514 585 T N -2.176 112.411 114.554 0.054 0.000 2.883 585 T HA 0.462 4.810 4.350 -0.004 0.000 0.296 585 T C 0.741 175.438 174.700 -0.005 0.000 1.117 585 T CA -0.375 61.767 62.100 0.070 0.000 1.006 585 T CB 1.006 69.956 68.868 0.136 0.000 1.191 585 T HN 0.526 nan 8.240 nan 0.000 0.508 586 T N -0.586 113.958 114.554 -0.016 0.000 3.160 586 T HA 0.102 4.449 4.350 -0.004 0.000 0.257 586 T C 1.637 176.208 174.700 -0.215 0.000 1.147 586 T CA 0.502 62.554 62.100 -0.080 0.000 1.064 586 T CB -0.459 68.391 68.868 -0.030 0.000 0.949 586 T HN 0.413 nan 8.240 nan 0.000 0.526 587 V N 0.645 120.410 119.914 -0.248 0.000 2.374 587 V HA 0.144 4.261 4.120 -0.004 0.000 0.241 587 V C 1.532 177.376 176.094 -0.417 0.000 1.034 587 V CA 0.910 62.921 62.300 -0.482 0.000 1.037 587 V CB -0.113 31.386 31.823 -0.539 0.000 0.682 587 V HN 0.476 nan 8.190 nan 0.000 0.463 588 S N 0.132 115.684 115.700 -0.246 0.000 2.694 588 S HA 0.266 4.734 4.470 -0.004 0.000 0.232 588 S C 0.308 174.842 174.600 -0.110 0.000 1.017 588 S CA -0.218 57.872 58.200 -0.184 0.000 1.139 588 S CB 0.047 63.152 63.200 -0.158 0.000 1.247 588 S HN 0.818 nan 8.310 nan 0.000 0.452 589 N N 2.814 121.452 118.700 -0.103 0.000 1.150 589 N HA -0.388 4.350 4.740 -0.004 0.000 0.130 589 N C 0.225 175.714 175.510 -0.035 0.000 0.650 589 N CA 2.263 55.274 53.050 -0.065 0.000 0.910 589 N CB -1.281 37.166 38.487 -0.067 0.000 1.255 589 N HN 0.493 nan 8.380 nan 0.000 0.537 590 N N -0.671 118.011 118.700 -0.030 0.000 2.383 590 N HA 0.187 4.925 4.740 -0.004 0.000 0.192 590 N C -0.811 174.697 175.510 -0.003 0.000 1.141 590 N CA 0.165 53.209 53.050 -0.010 0.000 0.851 590 N CB 0.241 38.719 38.487 -0.015 0.000 0.976 590 N HN 0.508 nan 8.380 nan 0.000 0.465 591 S N 0.435 116.125 115.700 -0.016 0.000 2.584 591 S HA 0.053 4.521 4.470 -0.004 0.000 0.273 591 S C -0.101 174.502 174.600 0.006 0.000 1.311 591 S CA -0.690 57.503 58.200 -0.012 0.000 1.034 591 S CB 1.077 64.259 63.200 -0.030 0.000 0.939 591 S HN 0.433 nan 8.310 nan 0.000 0.513 592 Q N 2.083 121.894 119.800 0.018 0.000 2.313 592 Q HA 0.405 4.742 4.340 -0.004 0.000 0.266 592 Q C -0.690 175.340 176.000 0.051 0.000 0.989 592 Q CA -0.309 55.520 55.803 0.043 0.000 0.890 592 Q CB 0.429 29.192 28.738 0.041 0.000 1.200 592 Q HN 0.572 nan 8.270 nan 0.000 0.396 593 V N 0.454 120.432 119.914 0.107 0.000 3.049 593 V HA 0.721 4.838 4.120 -0.004 0.000 0.309 593 V C -1.460 174.792 176.094 0.264 0.000 1.148 593 V CA -1.028 61.375 62.300 0.172 0.000 0.990 593 V CB 2.235 34.158 31.823 0.167 0.000 1.039 593 V HN 0.801 nan 8.190 nan 0.000 0.430 594 K N 2.663 123.247 120.400 0.306 0.000 2.469 594 K HA 0.743 5.060 4.320 -0.004 0.000 0.254 594 K C -1.810 175.076 176.600 0.477 0.000 0.939 594 K CA -0.345 56.070 56.287 0.212 0.000 0.812 594 K CB 2.838 35.274 32.500 -0.107 0.000 1.301 594 K HN 0.982 nan 8.250 nan 0.000 0.433 595 W N -0.276 121.200 121.300 0.293 0.000 3.217 595 W HA 0.640 5.298 4.660 -0.004 0.000 0.323 595 W C -0.882 175.739 176.519 0.169 0.000 1.216 595 W CA -1.124 56.325 57.345 0.173 0.000 1.194 595 W CB 0.574 30.033 29.460 -0.002 0.000 1.397 595 W HN 0.614 nan 8.180 nan 0.000 0.537 596 G N 1.324 110.324 108.800 0.333 0.000 2.389 596 G HA2 0.563 4.520 3.960 -0.004 0.000 0.317 596 G HA3 0.563 4.520 3.960 -0.004 0.000 0.317 596 G C -1.259 173.877 174.900 0.393 0.000 1.137 596 G CA -0.836 44.426 45.100 0.271 0.000 0.870 596 G HN 0.523 nan 8.290 nan 0.000 0.496 597 S N -0.823 115.131 115.700 0.423 0.000 2.513 597 S HA 0.735 5.202 4.470 -0.004 0.000 0.299 597 S C -0.121 174.702 174.600 0.371 0.000 1.087 597 S CA -0.579 57.922 58.200 0.501 0.000 1.012 597 S CB 1.807 65.450 63.200 0.738 0.000 1.044 597 S HN 1.182 nan 8.310 nan 0.000 0.485 598 V N 0.580 120.660 119.914 0.277 0.000 3.078 598 V HA 0.818 4.936 4.120 -0.004 0.000 0.311 598 V C -1.473 174.719 176.094 0.163 0.000 1.138 598 V CA -1.051 61.333 62.300 0.141 0.000 1.007 598 V CB 1.750 33.554 31.823 -0.031 0.000 1.045 598 V HN 0.650 nan 8.190 nan 0.000 0.432 599 L N 3.102 124.378 121.223 0.088 0.000 2.325 599 L HA 0.788 5.125 4.340 -0.004 0.000 0.281 599 L C -0.832 176.055 176.870 0.028 0.000 1.004 599 L CA -0.128 54.766 54.840 0.090 0.000 0.823 599 L CB 1.061 43.165 42.059 0.076 0.000 1.236 599 L HN 0.783 nan 8.230 nan 0.000 0.415 600 L N 3.522 124.763 121.223 0.030 0.000 2.323 600 L HA 0.655 4.993 4.340 -0.004 0.000 0.265 600 L C -0.227 176.675 176.870 0.054 0.000 1.012 600 L CA -0.821 54.035 54.840 0.026 0.000 0.820 600 L CB 2.120 44.193 42.059 0.023 0.000 1.334 600 L HN 0.522 nan 8.230 nan 0.000 0.427 601 E N 0.256 120.499 120.200 0.072 0.000 2.281 601 E HA 0.467 4.814 4.350 -0.004 0.000 0.257 601 E C -0.893 175.796 176.600 0.147 0.000 0.971 601 E CA -1.119 55.352 56.400 0.119 0.000 0.839 601 E CB 1.505 31.258 29.700 0.087 0.000 1.238 601 E HN 0.383 nan 8.360 nan 0.000 0.412 602 R N 0.058 120.671 120.500 0.188 0.000 2.537 602 R HA 0.055 4.393 4.340 -0.004 0.000 0.281 602 R C 0.898 177.255 176.300 0.094 0.000 0.988 602 R CA 1.328 57.524 56.100 0.159 0.000 1.077 602 R CB -0.065 30.291 30.300 0.094 0.000 0.932 602 R HN 0.917 nan 8.270 nan 0.000 0.409 603 G N 1.673 110.527 108.800 0.090 0.000 2.253 603 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.251 603 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.251 603 G C 0.190 175.123 174.900 0.056 0.000 0.998 603 G CA 0.010 45.146 45.100 0.060 0.000 0.621 603 G HN 0.589 nan 8.290 nan 0.000 0.524 604 Q N 0.576 120.413 119.800 0.062 0.000 2.317 604 Q HA 0.612 4.949 4.340 -0.004 0.000 0.229 604 Q C 0.463 176.498 176.000 0.058 0.000 0.984 604 Q CA 0.444 56.273 55.803 0.044 0.000 0.911 604 Q CB 1.432 30.188 28.738 0.030 0.000 1.217 604 Q HN 0.792 nan 8.270 nan 0.000 0.501 605 S N -1.131 114.595 115.700 0.044 0.000 2.688 605 S HA 0.863 5.330 4.470 -0.004 0.000 0.275 605 S C -1.634 172.996 174.600 0.050 0.000 1.175 605 S CA -0.870 57.376 58.200 0.076 0.000 0.818 605 S CB 1.644 64.906 63.200 0.102 0.000 1.157 605 S HN 0.719 nan 8.310 nan 0.000 0.482 606 A N 0.555 123.442 122.820 0.112 0.000 2.398 606 A HA 0.774 5.091 4.320 -0.004 0.000 0.301 606 A C -0.656 177.059 177.584 0.217 0.000 1.041 606 A CA -0.663 51.432 52.037 0.097 0.000 0.711 606 A CB 1.568 20.593 19.000 0.042 0.000 1.240 606 A HN 0.761 nan 8.150 nan 0.000 0.420 607 T N 2.120 116.771 114.554 0.161 0.000 2.772 607 T HA 0.617 4.964 4.350 -0.004 0.000 0.288 607 T C 0.089 174.864 174.700 0.125 0.000 0.994 607 T CA 0.091 62.298 62.100 0.178 0.000 0.951 607 T CB 1.230 70.168 68.868 0.117 0.000 0.933 607 T HN 1.141 nan 8.240 nan 0.000 0.447 608 A N 3.129 126.030 122.820 0.135 0.000 2.290 608 A HA 0.671 4.989 4.320 -0.004 0.000 0.310 608 A C 0.298 177.737 177.584 -0.242 0.000 1.202 608 A CA -0.592 51.359 52.037 -0.142 0.000 0.837 608 A CB 0.473 19.294 19.000 -0.298 0.000 1.139 608 A HN 0.669 nan 8.150 nan 0.000 0.509 609 T N 3.199 117.576 114.554 -0.295 0.000 2.842 609 T HA 0.468 4.816 4.350 -0.004 0.000 0.308 609 T C -1.219 173.351 174.700 -0.217 0.000 1.041 609 T CA 0.210 62.206 62.100 -0.172 0.000 0.964 609 T CB -0.199 68.616 68.868 -0.089 0.000 0.972 609 T HN 0.414 nan 8.240 nan 0.000 0.460 610 Y N 2.490 122.821 120.300 0.051 0.000 2.328 610 Y HA 0.556 5.104 4.550 -0.005 0.000 0.337 610 Y C 1.328 177.245 175.900 0.028 0.000 1.008 610 Y CA -0.800 57.332 58.100 0.052 0.000 1.129 610 Y CB 1.167 39.673 38.460 0.077 0.000 1.185 610 Y HN 0.649 nan 8.280 nan 0.000 0.476 611 T N -2.007 112.647 114.554 0.168 0.000 2.693 611 T HA 0.373 4.721 4.350 -0.004 0.000 0.278 611 T C 0.001 174.759 174.700 0.096 0.000 0.994 611 T CA -1.057 61.102 62.100 0.099 0.000 1.033 611 T CB 1.263 70.157 68.868 0.044 0.000 1.342 611 T HN 0.522 nan 8.240 nan 0.000 0.538 612 N N -0.391 118.347 118.700 0.064 0.000 2.747 612 N HA -0.128 4.610 4.740 -0.004 0.000 0.249 612 N C -0.625 174.922 175.510 0.061 0.000 1.107 612 N CA 0.397 53.480 53.050 0.054 0.000 0.707 612 N CB -1.722 36.795 38.487 0.050 0.000 1.054 612 N HN 0.674 nan 8.380 nan 0.000 0.555 613 L N -0.110 121.152 121.223 0.065 0.000 2.456 613 L HA 0.075 4.413 4.340 -0.004 0.000 0.272 613 L C 1.532 178.416 176.870 0.024 0.000 1.189 613 L CA -0.026 54.850 54.840 0.061 0.000 0.846 613 L CB 0.696 42.794 42.059 0.065 0.000 1.111 613 L HN 0.262 nan 8.230 nan 0.000 0.475 614 Q N 1.057 120.873 119.800 0.027 0.000 2.422 614 Q HA 0.131 4.469 4.340 -0.004 0.000 0.255 614 Q C 0.395 176.400 176.000 0.009 0.000 0.864 614 Q CA 0.536 56.352 55.803 0.021 0.000 0.968 614 Q CB 0.540 29.307 28.738 0.048 0.000 1.130 614 Q HN 0.671 nan 8.270 nan 0.000 0.556 615 N N 0.343 119.056 118.700 0.023 0.000 2.238 615 N HA 0.156 4.894 4.740 -0.004 0.000 0.235 615 N C -0.503 175.044 175.510 0.061 0.000 1.209 615 N CA 0.053 53.161 53.050 0.097 0.000 0.879 615 N CB 1.426 40.001 38.487 0.147 0.000 1.136 615 N HN -0.124 nan 8.380 nan 0.000 0.517 616 S N 0.653 116.257 115.700 -0.161 0.000 2.475 616 S HA 0.644 5.112 4.470 -0.004 0.000 0.298 616 S C -1.022 173.357 174.600 -0.369 0.000 1.119 616 S CA -0.342 57.840 58.200 -0.030 0.000 1.085 616 S CB 0.964 64.284 63.200 0.199 0.000 1.028 616 S HN 0.157 nan 8.310 nan 0.000 0.489 617 Y N 0.409 120.824 120.300 0.192 0.000 2.597 617 Y HA 0.473 5.021 4.550 -0.004 0.000 0.340 617 Y C -1.097 174.922 175.900 0.199 0.000 1.097 617 Y CA -1.205 56.999 58.100 0.174 0.000 1.037 617 Y CB 1.168 39.696 38.460 0.114 0.000 1.305 617 Y HN 0.672 nan 8.280 nan 0.000 0.463 618 Y N 2.720 123.170 120.300 0.250 0.000 2.332 618 Y HA 0.429 4.977 4.550 -0.004 0.000 0.326 618 Y C -0.120 175.870 175.900 0.151 0.000 0.978 618 Y CA -1.552 56.644 58.100 0.159 0.000 1.205 618 Y CB 0.715 39.308 38.460 0.221 0.000 1.131 618 Y HN 0.767 nan 8.280 nan 0.000 0.462 619 N N 4.544 122.962 118.700 -0.470 0.000 2.716 619 N HA -0.218 4.520 4.740 -0.004 0.000 0.250 619 N C 1.065 176.506 175.510 -0.115 0.000 1.033 619 N CA 1.774 54.602 53.050 -0.370 0.000 0.727 619 N CB -1.148 36.981 38.487 -0.597 0.000 0.950 619 N HN 1.409 nan 8.380 nan 0.000 0.541 620 G N -0.906 107.884 108.800 -0.017 0.000 2.284 620 G HA2 -0.388 3.569 3.960 -0.004 0.000 0.247 620 G HA3 -0.388 3.569 3.960 -0.004 0.000 0.247 620 G C 0.081 175.076 174.900 0.159 0.000 1.012 620 G CA 0.784 45.885 45.100 0.002 0.000 0.618 620 G HN 0.651 nan 8.290 nan 0.000 0.521 621 K N 1.505 122.024 120.400 0.199 0.000 2.339 621 K HA 0.369 4.686 4.320 -0.004 0.000 0.286 621 K C 0.644 177.458 176.600 0.358 0.000 1.050 621 K CA -0.494 55.946 56.287 0.254 0.000 0.956 621 K CB 0.370 32.999 32.500 0.214 0.000 0.990 621 K HN 0.263 nan 8.250 nan 0.000 0.475 622 K N 5.373 125.973 120.400 0.333 0.000 2.451 622 K HA 0.018 4.336 4.320 -0.004 0.000 0.280 622 K C -0.203 176.440 176.600 0.071 0.000 1.020 622 K CA -0.327 56.026 56.287 0.110 0.000 1.008 622 K CB 0.447 32.989 32.500 0.070 0.000 0.917 622 K HN 0.489 nan 8.250 nan 0.000 0.478 623 I N 4.194 124.759 120.570 -0.008 0.000 2.312 623 I HA 0.028 4.195 4.170 -0.004 0.000 0.291 623 I C 0.647 176.799 176.117 0.058 0.000 1.031 623 I CA 0.203 61.567 61.300 0.106 0.000 1.293 623 I CB 1.097 39.200 38.000 0.170 0.000 1.403 623 I HN 0.670 nan 8.210 nan 0.000 0.484 624 S N 4.997 120.758 115.700 0.100 0.000 2.505 624 S HA 0.154 4.621 4.470 -0.004 0.000 0.216 624 S C 0.586 175.238 174.600 0.087 0.000 1.018 624 S CA 0.057 58.303 58.200 0.076 0.000 0.911 624 S CB 0.649 63.893 63.200 0.072 0.000 0.818 624 S HN 0.673 nan 8.310 nan 0.000 0.497 625 K N 0.744 121.221 120.400 0.128 0.000 2.562 625 K HA 0.557 4.875 4.320 -0.004 0.000 0.267 625 K C -2.238 174.462 176.600 0.166 0.000 0.938 625 K CA -0.566 55.786 56.287 0.109 0.000 0.840 625 K CB 1.318 33.815 32.500 -0.005 0.000 1.390 625 K HN 0.019 nan 8.250 nan 0.000 0.428 626 I N 3.109 123.756 120.570 0.128 0.000 2.512 626 I HA 0.277 4.444 4.170 -0.004 0.000 0.287 626 I C -0.996 175.250 176.117 0.214 0.000 1.069 626 I CA -1.142 60.193 61.300 0.058 0.000 1.056 626 I CB 2.211 40.081 38.000 -0.215 0.000 1.229 626 I HN 0.219 nan 8.210 nan 0.000 0.429 627 V N 6.503 126.566 119.914 0.248 0.000 2.347 627 V HA 0.351 4.469 4.120 -0.004 0.000 0.280 627 V C -1.181 175.079 176.094 0.277 0.000 1.021 627 V CA -0.612 61.821 62.300 0.221 0.000 0.847 627 V CB 1.415 33.362 31.823 0.207 0.000 0.990 627 V HN 0.468 nan 8.190 nan 0.000 0.444 628 Y N 4.787 125.164 120.300 0.130 0.000 2.338 628 Y HA 0.501 5.049 4.550 -0.003 0.000 0.333 628 Y C -0.144 175.754 175.900 -0.004 0.000 0.968 628 Y CA -1.208 56.947 58.100 0.091 0.000 1.123 628 Y CB 1.677 40.226 38.460 0.147 0.000 1.165 628 Y HN 0.596 nan 8.280 nan 0.000 0.452 629 K N 5.720 126.247 120.400 0.213 0.000 2.213 629 K HA 0.417 4.735 4.320 -0.004 0.000 0.270 629 K C -1.952 174.756 176.600 0.179 0.000 1.002 629 K CA -0.502 55.901 56.287 0.192 0.000 0.868 629 K CB 0.655 33.220 32.500 0.108 0.000 1.093 629 K HN 0.650 nan 8.250 nan 0.000 0.454 630 Y N 1.900 122.377 120.300 0.296 0.000 2.331 630 Y HA 0.284 4.832 4.550 -0.004 0.000 0.338 630 Y C -0.076 175.919 175.900 0.159 0.000 0.976 630 Y CA -0.609 57.652 58.100 0.267 0.000 1.137 630 Y CB 2.195 40.761 38.460 0.178 0.000 1.172 630 Y HN 0.422 nan 8.280 nan 0.000 0.478 631 T N 3.019 117.743 114.554 0.283 0.000 2.841 631 T HA 0.375 4.722 4.350 -0.004 0.000 0.283 631 T C -0.570 174.242 174.700 0.187 0.000 1.000 631 T CA -0.765 61.447 62.100 0.187 0.000 0.977 631 T CB 1.445 70.388 68.868 0.124 0.000 0.979 631 T HN 0.253 nan 8.240 nan 0.000 0.446 632 V N 3.771 123.782 119.914 0.161 0.000 2.415 632 V HA 0.083 4.200 4.120 -0.004 0.000 0.267 632 V C 0.745 176.947 176.094 0.180 0.000 1.042 632 V CA -0.493 61.919 62.300 0.188 0.000 1.000 632 V CB 0.373 32.311 31.823 0.193 0.000 1.015 632 V HN 0.828 nan 8.190 nan 0.000 0.478 633 D N 7.851 128.370 120.400 0.198 0.000 2.434 633 D HA 0.059 4.697 4.640 -0.004 0.000 0.252 633 D C -1.481 174.891 176.300 0.120 0.000 1.185 633 D CA -1.528 52.560 54.000 0.147 0.000 0.886 633 D CB 1.883 42.790 40.800 0.178 0.000 1.148 633 D HN 0.247 nan 8.370 nan 0.000 0.483 634 P HA -0.114 nan 4.420 nan 0.000 0.219 634 P C 0.755 178.039 177.300 -0.027 0.000 1.146 634 P CA 1.228 64.336 63.100 0.014 0.000 0.808 634 P CB 0.231 31.931 31.700 0.002 0.000 0.779 635 K N -0.733 119.663 120.400 -0.006 0.000 2.555 635 K HA 0.073 4.390 4.320 -0.004 0.000 0.193 635 K C 0.514 177.123 176.600 0.014 0.000 1.032 635 K CA 0.192 56.468 56.287 -0.019 0.000 1.004 635 K CB -0.284 32.194 32.500 -0.036 0.000 0.804 635 K HN 0.133 nan 8.250 nan 0.000 0.496 636 S N 1.457 117.183 115.700 0.043 0.000 2.558 636 S HA 0.017 4.485 4.470 -0.004 0.000 0.288 636 S C 0.735 175.205 174.600 -0.216 0.000 1.318 636 S CA 0.235 58.471 58.200 0.059 0.000 1.056 636 S CB 0.776 64.079 63.200 0.173 0.000 0.853 636 S HN 0.206 nan 8.310 nan 0.000 0.505 637 K N 0.963 121.296 120.400 -0.113 0.000 2.372 637 K HA 0.133 4.450 4.320 -0.004 0.000 0.200 637 K C -0.150 176.360 176.600 -0.151 0.000 1.022 637 K CA -0.197 55.998 56.287 -0.153 0.000 1.125 637 K CB -0.036 32.446 32.500 -0.030 0.000 0.855 637 K HN 0.663 nan 8.250 nan 0.000 0.524 638 F N 0.853 120.819 119.950 0.027 0.000 2.602 638 F HA -0.036 4.488 4.527 -0.004 0.000 0.367 638 F C 1.013 176.830 175.800 0.028 0.000 1.126 638 F CA -0.261 57.755 58.000 0.026 0.000 1.321 638 F CB 0.342 39.361 39.000 0.031 0.000 1.094 638 F HN -0.104 nan 8.300 nan 0.000 0.594 639 Q N 2.375 122.313 119.800 0.231 0.000 2.435 639 Q HA 0.144 4.481 4.340 -0.004 0.000 0.207 639 Q C 1.247 177.363 176.000 0.193 0.000 0.956 639 Q CA 0.480 56.367 55.803 0.139 0.000 0.917 639 Q CB 0.044 28.838 28.738 0.092 0.000 0.997 639 Q HN 0.976 nan 8.270 nan 0.000 0.497 640 G N -0.379 108.630 108.800 0.348 0.000 2.588 640 G HA2 0.017 3.974 3.960 -0.004 0.000 0.281 640 G HA3 0.017 3.974 3.960 -0.004 0.000 0.281 640 G C 0.296 175.404 174.900 0.347 0.000 1.236 640 G CA -0.329 44.927 45.100 0.260 0.000 0.969 640 G HN -0.019 nan 8.290 nan 0.000 0.504 641 Q N -1.138 118.788 119.800 0.210 0.000 2.392 641 Q HA 0.140 4.477 4.340 -0.004 0.000 0.219 641 Q C 0.401 176.518 176.000 0.196 0.000 0.895 641 Q CA 0.771 56.695 55.803 0.201 0.000 0.929 641 Q CB 0.446 29.246 28.738 0.103 0.000 1.077 641 Q HN 0.348 nan 8.270 nan 0.000 0.532 642 K N -0.079 120.380 120.400 0.100 0.000 2.350 642 K HA 0.615 4.933 4.320 -0.004 0.000 0.241 642 K C -0.748 175.772 176.600 -0.134 0.000 0.994 642 K CA -0.908 55.393 56.287 0.022 0.000 0.839 642 K CB 2.418 34.931 32.500 0.022 0.000 1.244 642 K HN -0.296 nan 8.250 nan 0.000 0.443 643 V N 1.145 121.002 119.914 -0.095 0.000 2.686 643 V HA 0.299 4.416 4.120 -0.004 0.000 0.306 643 V C -1.458 174.661 176.094 0.041 0.000 1.065 643 V CA -0.957 61.257 62.300 -0.143 0.000 0.894 643 V CB 2.042 33.739 31.823 -0.211 0.000 1.004 643 V HN 0.832 nan 8.190 nan 0.000 0.424 644 W N 6.774 128.026 121.300 -0.081 0.000 2.390 644 W HA 0.775 5.433 4.660 -0.004 0.000 0.312 644 W C -1.703 174.807 176.519 -0.016 0.000 1.123 644 W CA -1.063 56.266 57.345 -0.027 0.000 1.202 644 W CB 1.240 30.700 29.460 0.000 0.000 1.251 644 W HN 0.395 nan 8.180 nan 0.000 0.511 645 L N 6.221 127.117 121.223 -0.545 0.000 2.333 645 L HA 0.680 5.017 4.340 -0.004 0.000 0.280 645 L C 0.348 176.701 176.870 -0.863 0.000 1.004 645 L CA -0.566 53.840 54.840 -0.724 0.000 0.820 645 L CB 1.927 43.760 42.059 -0.378 0.000 1.247 645 L HN 0.688 nan 8.230 nan 0.000 0.416 646 G N 5.553 113.690 108.800 -1.105 0.000 2.603 646 G HA2 0.562 4.520 3.960 -0.004 0.000 0.324 646 G HA3 0.562 4.520 3.960 -0.004 0.000 0.324 646 G C -0.591 173.800 174.900 -0.849 0.000 1.178 646 G CA -0.264 44.383 45.100 -0.755 0.000 1.023 646 G HN 0.482 nan 8.290 nan 0.000 0.482 647 I N 2.898 123.183 120.570 -0.475 0.000 2.307 647 I HA 0.275 4.443 4.170 -0.004 0.000 0.289 647 I C -0.318 175.682 176.117 -0.197 0.000 1.021 647 I CA -0.673 60.342 61.300 -0.475 0.000 1.224 647 I CB 0.884 38.675 38.000 -0.349 0.000 1.376 647 I HN 0.254 nan 8.210 nan 0.000 0.470 648 F N 3.498 123.564 119.950 0.194 0.000 2.506 648 F HA 0.053 4.578 4.527 -0.004 0.000 0.351 648 F C 2.090 178.059 175.800 0.280 0.000 1.136 648 F CA -0.404 57.768 58.000 0.286 0.000 1.298 648 F CB 0.360 39.502 39.000 0.236 0.000 1.145 648 F HN 0.557 nan 8.300 nan 0.000 0.593 649 T N -2.697 112.110 114.554 0.422 0.000 2.833 649 T HA -0.174 4.173 4.350 -0.004 0.000 0.269 649 T C 0.573 175.463 174.700 0.316 0.000 1.054 649 T CA 0.943 63.234 62.100 0.319 0.000 1.135 649 T CB -0.314 68.661 68.868 0.178 0.000 0.869 649 T HN 0.491 nan 8.240 nan 0.000 0.466 650 D N 3.344 123.898 120.400 0.255 0.000 2.365 650 D HA 0.185 4.822 4.640 -0.004 0.000 0.237 650 D C -1.256 175.079 176.300 0.057 0.000 1.190 650 D CA -2.627 51.449 54.000 0.127 0.000 0.867 650 D CB 1.722 42.571 40.800 0.082 0.000 1.050 650 D HN 0.104 nan 8.370 nan 0.000 0.491 651 P HA -0.163 nan 4.420 nan 0.000 0.219 651 P C 1.109 178.283 177.300 -0.210 0.000 1.146 651 P CA 1.154 63.934 63.100 -0.534 0.000 0.808 651 P CB -0.100 30.894 31.700 -1.177 0.000 0.779 652 T N -3.290 111.146 114.554 -0.196 0.000 3.072 652 T HA 0.024 4.372 4.350 -0.004 0.000 0.266 652 T C 1.824 176.500 174.700 -0.040 0.000 1.127 652 T CA 0.393 62.336 62.100 -0.262 0.000 1.107 652 T CB -0.988 67.672 68.868 -0.346 0.000 0.910 652 T HN 0.073 nan 8.240 nan 0.000 0.513 653 L N 0.369 121.628 121.223 0.060 0.000 2.509 653 L HA 0.319 4.657 4.340 -0.004 0.000 0.222 653 L C 2.063 179.161 176.870 0.379 0.000 1.123 653 L CA 0.357 55.317 54.840 0.200 0.000 0.856 653 L CB -0.970 41.086 42.059 -0.006 0.000 0.985 653 L HN 0.660 nan 8.230 nan 0.000 0.456 654 G N 0.365 109.274 108.800 0.181 0.000 2.536 654 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.280 654 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.280 654 G C -0.341 174.543 174.900 -0.026 0.000 1.152 654 G CA 0.020 45.100 45.100 -0.033 0.000 0.970 654 G HN 0.181 nan 8.290 nan 0.000 0.549 655 V N -0.431 119.230 119.914 -0.423 0.000 3.178 655 V HA 0.731 4.848 4.120 -0.004 0.000 0.302 655 V C -1.684 174.102 176.094 -0.514 0.000 1.262 655 V CA -0.349 61.602 62.300 -0.582 0.000 1.030 655 V CB 2.044 33.365 31.823 -0.837 0.000 1.074 655 V HN 1.507 nan 8.190 nan 0.000 0.438 656 F N 4.529 124.119 119.950 -0.600 0.000 2.449 656 F HA 0.870 5.395 4.527 -0.004 0.000 0.342 656 F C 0.133 175.533 175.800 -0.666 0.000 1.127 656 F CA -0.038 57.698 58.000 -0.440 0.000 0.975 656 F CB 1.465 40.236 39.000 -0.382 0.000 1.146 656 F HN 0.771 nan 8.300 nan 0.000 0.444 657 A N 4.090 126.482 122.820 -0.713 0.000 2.331 657 A HA 0.751 5.068 4.320 -0.004 0.000 0.320 657 A C -0.879 176.513 177.584 -0.320 0.000 1.138 657 A CA -0.474 51.297 52.037 -0.443 0.000 0.790 657 A CB 1.363 20.221 19.000 -0.236 0.000 1.206 657 A HN 0.700 nan 8.150 nan 0.000 0.470 658 S N 0.680 116.328 115.700 -0.086 0.000 2.543 658 S HA 0.630 5.098 4.470 -0.004 0.000 0.271 658 S C -0.160 174.466 174.600 0.042 0.000 1.148 658 S CA 0.328 58.598 58.200 0.117 0.000 0.914 658 S CB 1.584 65.117 63.200 0.556 0.000 1.096 658 S HN 1.879 nan 8.310 nan 0.000 0.471 659 A N 3.213 126.001 122.820 -0.054 0.000 2.571 659 A HA 0.334 4.651 4.320 -0.004 0.000 0.274 659 A C -0.323 177.275 177.584 0.024 0.000 1.196 659 A CA -0.225 51.690 52.037 -0.203 0.000 0.957 659 A CB -0.179 18.398 19.000 -0.704 0.000 1.150 659 A HN 0.872 nan 8.150 nan 0.000 0.539 660 Y N 2.256 122.556 120.300 0.000 0.000 2.632 660 Y HA 0.231 4.778 4.550 -0.004 0.000 0.329 660 Y C 1.426 177.329 175.900 0.005 0.000 1.174 660 Y CA 1.010 59.126 58.100 0.026 0.000 1.469 660 Y CB 0.804 39.306 38.460 0.070 0.000 1.242 660 Y HN 0.199 nan 8.280 nan 0.000 0.540 661 T N 1.302 115.610 114.554 -0.411 0.000 3.134 661 T HA 0.374 4.721 4.350 -0.004 0.000 0.260 661 T C 1.130 175.470 174.700 -0.601 0.000 1.027 661 T CA 0.145 62.004 62.100 -0.401 0.000 0.913 661 T CB -0.319 68.441 68.868 -0.180 0.000 1.046 661 T HN 1.266 nan 8.240 nan 0.000 0.553 662 G N 0.694 108.714 108.800 -1.299 0.000 2.179 662 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.220 662 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.220 662 G C -0.289 174.398 174.900 -0.356 0.000 0.990 662 G CA -0.200 44.400 45.100 -0.833 0.000 0.646 662 G HN 0.688 nan 8.290 nan 0.000 0.517 663 Q N -0.245 119.407 119.800 -0.246 0.000 2.379 663 Q HA 0.591 4.928 4.340 -0.004 0.000 0.278 663 Q C 0.292 176.412 176.000 0.200 0.000 1.068 663 Q CA -0.628 55.206 55.803 0.052 0.000 0.816 663 Q CB 3.138 31.876 28.738 0.001 0.000 1.387 663 Q HN 0.785 nan 8.270 nan 0.000 0.413 664 V N -1.295 118.738 119.914 0.198 0.000 3.185 664 V HA 0.408 4.526 4.120 -0.004 0.000 0.305 664 V C -0.304 175.856 176.094 0.110 0.000 1.090 664 V CA -0.202 62.197 62.300 0.165 0.000 1.107 664 V CB 0.801 32.684 31.823 0.100 0.000 1.061 664 V HN 0.788 nan 8.190 nan 0.000 0.480 665 E N 0.704 120.959 120.200 0.091 0.000 2.314 665 E HA 0.499 4.847 4.350 -0.004 0.000 0.272 665 E C -1.250 175.377 176.600 0.046 0.000 0.884 665 E CA -0.927 55.515 56.400 0.071 0.000 0.753 665 E CB 2.597 32.352 29.700 0.090 0.000 1.213 665 E HN 0.693 nan 8.360 nan 0.000 0.432 666 K N 1.622 122.044 120.400 0.036 0.000 2.098 666 K HA 0.288 4.605 4.320 -0.004 0.000 0.261 666 K C -0.168 176.444 176.600 0.021 0.000 0.987 666 K CA -0.723 55.578 56.287 0.024 0.000 0.916 666 K CB 0.543 33.057 32.500 0.023 0.000 1.039 666 K HN 0.456 nan 8.250 nan 0.000 0.455 667 N N 1.082 119.790 118.700 0.013 0.000 2.714 667 N HA -0.193 4.544 4.740 -0.004 0.000 0.252 667 N C -0.644 174.876 175.510 0.016 0.000 1.014 667 N CA 1.052 54.108 53.050 0.011 0.000 0.735 667 N CB -0.915 37.578 38.487 0.010 0.000 0.924 667 N HN 0.620 nan 8.380 nan 0.000 0.540 668 T N -1.074 113.491 114.554 0.019 0.000 2.938 668 T HA 0.762 5.109 4.350 -0.004 0.000 0.285 668 T C -0.304 174.406 174.700 0.016 0.000 1.028 668 T CA 0.239 62.359 62.100 0.035 0.000 1.005 668 T CB 1.573 70.479 68.868 0.064 0.000 1.157 668 T HN 0.454 nan 8.240 nan 0.000 0.550 669 S N 1.257 116.978 115.700 0.035 0.000 2.597 669 S HA 0.581 5.048 4.470 -0.004 0.000 0.274 669 S C -1.742 172.879 174.600 0.035 0.000 1.132 669 S CA -0.942 57.224 58.200 -0.057 0.000 0.835 669 S CB 0.724 63.906 63.200 -0.030 0.000 1.092 669 S HN 0.947 nan 8.310 nan 0.000 0.457 670 I N 1.619 122.080 120.570 -0.180 0.000 2.534 670 I HA 0.691 4.859 4.170 -0.004 0.000 0.286 670 I C -2.238 173.705 176.117 -0.289 0.000 1.094 670 I CA -0.713 60.593 61.300 0.010 0.000 1.055 670 I CB 0.939 38.940 38.000 0.001 0.000 1.225 670 I HN 0.713 nan 8.210 nan 0.000 0.435 671 F N 7.442 127.466 119.950 0.124 0.000 2.520 671 F HA 0.599 5.124 4.527 -0.003 0.000 0.322 671 F C -0.509 175.348 175.800 0.095 0.000 1.103 671 F CA -0.629 57.407 58.000 0.060 0.000 0.926 671 F CB 1.947 40.966 39.000 0.033 0.000 1.154 671 F HN 0.140 nan 8.300 nan 0.000 0.453 672 I N 3.095 123.831 120.570 0.277 0.000 2.406 672 I HA 0.293 4.460 4.170 -0.004 0.000 0.290 672 I C -0.234 176.038 176.117 0.259 0.000 0.999 672 I CA -0.913 60.553 61.300 0.277 0.000 1.124 672 I CB 1.741 39.963 38.000 0.370 0.000 1.289 672 I HN 0.408 nan 8.210 nan 0.000 0.441 673 K N 5.921 126.459 120.400 0.229 0.000 2.205 673 K HA 0.394 4.712 4.320 -0.004 0.000 0.279 673 K C -0.759 175.976 176.600 0.226 0.000 1.027 673 K CA -0.401 55.993 56.287 0.180 0.000 0.932 673 K CB 0.598 33.161 32.500 0.104 0.000 1.032 673 K HN 0.606 nan 8.250 nan 0.000 0.466 674 N N 3.950 122.776 118.700 0.211 0.000 2.399 674 N HA 0.186 4.923 4.740 -0.004 0.000 0.280 674 N C -1.413 174.077 175.510 -0.034 0.000 1.008 674 N CA -0.541 52.622 53.050 0.187 0.000 0.894 674 N CB 1.908 40.633 38.487 0.397 0.000 1.273 674 N HN 0.559 nan 8.380 nan 0.000 0.486 675 E N 1.966 122.060 120.200 -0.177 0.000 2.218 675 E HA 0.419 4.767 4.350 -0.004 0.000 0.263 675 E C -1.249 175.147 176.600 -0.341 0.000 0.879 675 E CA -0.638 55.586 56.400 -0.294 0.000 0.762 675 E CB 1.451 31.073 29.700 -0.130 0.000 1.166 675 E HN 0.454 nan 8.360 nan 0.000 0.415 676 F N -0.980 118.818 119.950 -0.253 0.000 2.613 676 F HA 0.733 5.259 4.527 -0.002 0.000 0.310 676 F C -0.628 175.137 175.800 -0.059 0.000 1.085 676 F CA -0.943 56.911 58.000 -0.243 0.000 0.945 676 F CB 1.745 40.456 39.000 -0.481 0.000 1.298 676 F HN 0.019 nan 8.300 nan 0.000 0.455 677 T N 2.256 116.904 114.554 0.156 0.000 2.921 677 T HA 0.583 4.931 4.350 -0.004 0.000 0.297 677 T C -1.420 173.251 174.700 -0.049 0.000 1.013 677 T CA -0.413 61.688 62.100 0.002 0.000 0.990 677 T CB 1.105 69.871 68.868 -0.170 0.000 1.023 677 T HN 0.412 nan 8.240 nan 0.000 0.447 678 F N 2.168 121.928 119.950 -0.317 0.000 2.422 678 F HA 0.661 5.185 4.527 -0.005 0.000 0.333 678 F C -0.320 175.256 175.800 -0.374 0.000 1.095 678 F CA -0.864 57.023 58.000 -0.187 0.000 1.038 678 F CB 0.968 39.870 39.000 -0.163 0.000 1.156 678 F HN 0.471 nan 8.300 nan 0.000 0.483 679 Y N 0.419 120.772 120.300 0.088 0.000 2.485 679 Y HA 0.354 4.901 4.550 -0.005 0.000 0.345 679 Y C -0.089 175.854 175.900 0.071 0.000 0.998 679 Y CA -1.558 56.572 58.100 0.049 0.000 1.059 679 Y CB 1.129 39.605 38.460 0.027 0.000 1.234 679 Y HN 0.558 nan 8.280 nan 0.000 0.461 680 D N -0.689 119.834 120.400 0.205 0.000 2.451 680 D HA 0.064 4.701 4.640 -0.004 0.000 0.259 680 D C 0.818 177.203 176.300 0.141 0.000 1.201 680 D CA -0.478 53.617 54.000 0.157 0.000 1.028 680 D CB 0.392 41.268 40.800 0.128 0.000 1.095 680 D HN 0.754 nan 8.370 nan 0.000 0.539 681 E N -0.929 119.338 120.200 0.110 0.000 2.267 681 E HA -0.220 4.128 4.350 -0.004 0.000 0.197 681 E C 0.193 176.839 176.600 0.077 0.000 0.998 681 E CA 1.043 57.494 56.400 0.086 0.000 0.830 681 E CB -0.315 29.432 29.700 0.079 0.000 0.751 681 E HN 0.361 nan 8.360 nan 0.000 0.491 682 D N 0.048 120.499 120.400 0.085 0.000 2.349 682 D HA 0.089 4.726 4.640 -0.004 0.000 0.214 682 D C 1.052 177.400 176.300 0.080 0.000 1.063 682 D CA 0.772 54.816 54.000 0.073 0.000 0.847 682 D CB 0.890 41.731 40.800 0.069 0.000 0.933 682 D HN 0.423 nan 8.370 nan 0.000 0.513 683 G N 1.896 110.762 108.800 0.111 0.000 2.141 683 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.242 683 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.242 683 G C 0.363 175.416 174.900 0.254 0.000 0.982 683 G CA 0.134 45.312 45.100 0.130 0.000 0.662 683 G HN 0.366 nan 8.290 nan 0.000 0.527 684 K N 0.985 121.511 120.400 0.210 0.000 2.201 684 K HA 0.546 4.864 4.320 -0.004 0.000 0.278 684 K C -2.376 174.275 176.600 0.084 0.000 1.027 684 K CA -2.188 54.192 56.287 0.156 0.000 0.909 684 K CB 1.302 33.851 32.500 0.081 0.000 1.062 684 K HN -0.014 nan 8.250 nan 0.000 0.465 685 P HA -0.016 nan 4.420 nan 0.000 0.266 685 P C -0.788 176.339 177.300 -0.289 0.000 1.195 685 P CA 0.268 63.103 63.100 -0.441 0.000 0.768 685 P CB 0.434 31.900 31.700 -0.391 0.000 0.838 686 I N 2.729 123.065 120.570 -0.389 0.000 2.304 686 I HA 0.168 4.335 4.170 -0.004 0.000 0.291 686 I C 0.737 176.515 176.117 -0.564 0.000 1.018 686 I CA -0.498 60.586 61.300 -0.360 0.000 1.260 686 I CB 0.634 38.432 38.000 -0.335 0.000 1.390 686 I HN 0.268 nan 8.210 nan 0.000 0.475 687 N N 7.350 125.861 118.700 -0.314 0.000 2.482 687 N HA 0.173 4.910 4.740 -0.004 0.000 0.242 687 N C -0.665 174.733 175.510 -0.187 0.000 1.100 687 N CA -0.196 52.702 53.050 -0.253 0.000 0.946 687 N CB 0.218 38.648 38.487 -0.096 0.000 1.227 687 N HN 0.133 nan 8.380 nan 0.000 0.508 688 F N 1.219 120.982 119.950 -0.312 0.000 2.553 688 F HA 0.150 4.675 4.527 -0.003 0.000 0.356 688 F C 1.087 176.833 175.800 -0.091 0.000 1.142 688 F CA -0.279 57.474 58.000 -0.413 0.000 1.322 688 F CB 0.458 39.213 39.000 -0.409 0.000 1.126 688 F HN 0.409 nan 8.300 nan 0.000 0.599 689 D N 2.106 122.682 120.400 0.294 0.000 2.375 689 D HA 0.182 4.819 4.640 -0.004 0.000 0.259 689 D C -0.519 175.881 176.300 0.165 0.000 1.235 689 D CA -0.463 53.662 54.000 0.209 0.000 0.924 689 D CB -0.414 40.519 40.800 0.220 0.000 1.143 689 D HN 0.649 nan 8.370 nan 0.000 0.529 690 N N 1.447 120.200 118.700 0.089 0.000 2.738 690 N HA -0.203 4.535 4.740 -0.004 0.000 0.249 690 N C -0.462 175.048 175.510 0.001 0.000 1.047 690 N CA 0.471 53.542 53.050 0.034 0.000 0.707 690 N CB -0.431 38.075 38.487 0.031 0.000 0.937 690 N HN 0.465 nan 8.380 nan 0.000 0.545 691 A N 0.482 123.247 122.820 -0.092 0.000 2.488 691 A HA 0.308 4.626 4.320 -0.004 0.000 0.249 691 A C 0.434 177.885 177.584 -0.221 0.000 1.083 691 A CA -0.129 51.745 52.037 -0.272 0.000 0.768 691 A CB 0.418 18.740 19.000 -1.131 0.000 1.017 691 A HN 0.358 nan 8.150 nan 0.000 0.496 692 L N 3.755 124.889 121.223 -0.148 0.000 2.334 692 L HA 0.374 4.712 4.340 -0.004 0.000 0.286 692 L C -0.368 176.445 176.870 -0.095 0.000 1.108 692 L CA -0.107 54.672 54.840 -0.100 0.000 0.875 692 L CB 0.090 42.112 42.059 -0.061 0.000 1.246 692 L HN 0.651 nan 8.230 nan 0.000 0.439 693 L N 3.768 124.941 121.223 -0.083 0.000 2.292 693 L HA 0.444 4.781 4.340 -0.004 0.000 0.284 693 L C 0.296 177.174 176.870 0.014 0.000 1.065 693 L CA 0.450 55.274 54.840 -0.026 0.000 0.806 693 L CB 1.533 43.598 42.059 0.011 0.000 1.175 693 L HN 0.625 nan 8.230 nan 0.000 0.431 694 S N 3.980 119.708 115.700 0.047 0.000 2.475 694 S HA 0.564 5.032 4.470 -0.004 0.000 0.281 694 S C -0.687 173.969 174.600 0.092 0.000 1.198 694 S CA -0.638 57.602 58.200 0.067 0.000 1.063 694 S CB 0.667 63.914 63.200 0.078 0.000 0.972 694 S HN 0.455 nan 8.310 nan 0.000 0.486 695 V N 5.134 125.110 119.914 0.105 0.000 2.284 695 V HA 0.698 4.816 4.120 -0.004 0.000 0.274 695 V C 0.457 176.642 176.094 0.152 0.000 1.023 695 V CA -0.349 62.023 62.300 0.120 0.000 0.808 695 V CB 0.264 32.150 31.823 0.104 0.000 1.035 695 V HN 1.023 nan 8.190 nan 0.000 0.445 696 A N 2.836 125.760 122.820 0.173 0.000 2.347 696 A HA 0.816 5.134 4.320 -0.004 0.000 0.301 696 A C 0.727 178.477 177.584 0.276 0.000 1.163 696 A CA -0.046 52.127 52.037 0.227 0.000 0.860 696 A CB 1.356 20.501 19.000 0.241 0.000 1.367 696 A HN 1.467 nan 8.150 nan 0.000 0.461 697 S N -1.583 114.343 115.700 0.377 0.000 3.614 697 S HA -0.118 4.350 4.470 -0.004 0.000 0.360 697 S C -0.191 174.633 174.600 0.373 0.000 1.023 697 S CA 0.767 59.236 58.200 0.449 0.000 1.114 697 S CB -1.878 61.603 63.200 0.469 0.000 0.907 697 S HN 0.656 nan 8.310 nan 0.000 0.470 698 L N 2.430 123.850 121.223 0.328 0.000 2.387 698 L HA 0.272 4.609 4.340 -0.004 0.000 0.267 698 L C 0.618 177.667 176.870 0.298 0.000 1.197 698 L CA -0.456 54.532 54.840 0.246 0.000 1.070 698 L CB -0.413 41.750 42.059 0.173 0.000 1.349 698 L HN 0.347 nan 8.230 nan 0.000 0.422 699 N N 2.539 121.434 118.700 0.325 0.000 2.492 699 N HA 0.231 4.969 4.740 -0.004 0.000 0.260 699 N C -0.074 175.585 175.510 0.248 0.000 1.215 699 N CA 0.063 53.322 53.050 0.349 0.000 0.923 699 N CB 0.632 39.288 38.487 0.281 0.000 1.092 699 N HN 0.389 nan 8.380 nan 0.000 0.448 700 R N 1.356 122.021 120.500 0.275 0.000 2.500 700 R HA 0.230 4.567 4.340 -0.004 0.000 0.299 700 R C -1.127 175.295 176.300 0.203 0.000 1.038 700 R CA -0.517 55.702 56.100 0.197 0.000 0.903 700 R CB 0.598 31.015 30.300 0.193 0.000 1.177 700 R HN 0.553 nan 8.270 nan 0.000 0.455 701 E N 0.529 120.777 120.200 0.079 0.000 2.284 701 E HA 0.141 4.488 4.350 -0.004 0.000 0.255 701 E C 0.636 177.239 176.600 0.005 0.000 1.052 701 E CA -0.360 56.039 56.400 -0.002 0.000 0.904 701 E CB 0.543 30.081 29.700 -0.271 0.000 1.217 701 E HN 0.695 nan 8.360 nan 0.000 0.438 702 H N -0.245 118.829 119.070 0.008 0.000 2.456 702 H HA -0.061 4.493 4.556 -0.004 0.000 0.296 702 H C 0.707 176.045 175.328 0.017 0.000 1.079 702 H CA 1.816 57.884 56.048 0.033 0.000 1.322 702 H CB 0.022 29.805 29.762 0.035 0.000 1.388 702 H HN 0.358 nan 8.280 nan 0.000 0.538 703 N N -0.143 118.195 118.700 -0.604 0.000 2.170 703 N HA 0.088 4.825 4.740 -0.004 0.000 0.222 703 N C -0.510 174.870 175.510 -0.217 0.000 1.218 703 N CA 0.101 52.934 53.050 -0.360 0.000 0.889 703 N CB 0.895 39.104 38.487 -0.463 0.000 1.083 703 N HN 0.241 nan 8.380 nan 0.000 0.520 704 S N 0.307 115.898 115.700 -0.182 0.000 2.548 704 S HA 0.685 5.152 4.470 -0.004 0.000 0.276 704 S C -1.570 173.005 174.600 -0.042 0.000 1.129 704 S CA -0.699 57.434 58.200 -0.111 0.000 0.931 704 S CB 0.862 63.984 63.200 -0.131 0.000 1.068 704 S HN 0.170 nan 8.310 nan 0.000 0.480 705 I N 3.207 123.754 120.570 -0.037 0.000 2.447 705 I HA 0.406 4.574 4.170 -0.004 0.000 0.287 705 I C -0.184 175.925 176.117 -0.013 0.000 1.023 705 I CA -0.512 60.788 61.300 -0.001 0.000 1.083 705 I CB 1.947 39.919 38.000 -0.047 0.000 1.245 705 I HN 0.636 nan 8.210 nan 0.000 0.434 706 E N 8.127 128.354 120.200 0.045 0.000 2.216 706 E HA 0.690 5.037 4.350 -0.004 0.000 0.279 706 E C -1.032 175.618 176.600 0.084 0.000 0.997 706 E CA -0.583 55.837 56.400 0.034 0.000 0.817 706 E CB 1.357 31.103 29.700 0.077 0.000 1.096 706 E HN 0.618 nan 8.360 nan 0.000 0.393 707 M N 1.442 121.093 119.600 0.085 0.000 2.644 707 M HA 0.746 5.224 4.480 -0.004 0.000 0.273 707 M C -1.822 174.557 176.300 0.132 0.000 1.253 707 M CA -0.985 54.394 55.300 0.131 0.000 0.852 707 M CB 1.927 34.577 32.600 0.084 0.000 1.708 707 M HN 0.337 nan 8.290 nan 0.000 0.471 708 A N 1.651 124.538 122.820 0.112 0.000 2.350 708 A HA 0.976 5.294 4.320 -0.004 0.000 0.324 708 A C -1.010 176.674 177.584 0.167 0.000 1.118 708 A CA -0.561 51.537 52.037 0.100 0.000 0.783 708 A CB 1.251 20.276 19.000 0.041 0.000 1.236 708 A HN 0.971 nan 8.150 nan 0.000 0.457 709 K N 0.307 120.824 120.400 0.195 0.000 2.556 709 K HA 0.536 4.854 4.320 -0.004 0.000 0.289 709 K C -1.390 175.297 176.600 0.145 0.000 1.040 709 K CA -0.778 55.624 56.287 0.192 0.000 0.894 709 K CB 0.627 33.112 32.500 -0.024 0.000 1.547 709 K HN 0.312 nan 8.250 nan 0.000 0.417 710 D N 0.509 120.889 120.400 -0.034 0.000 2.697 710 D HA -0.196 4.441 4.640 -0.004 0.000 0.235 710 D C -0.888 175.480 176.300 0.113 0.000 1.167 710 D CA 1.462 55.443 54.000 -0.033 0.000 0.656 710 D CB -1.507 39.286 40.800 -0.011 0.000 1.025 710 D HN 0.500 nan 8.370 nan 0.000 0.419 711 Y N -1.512 118.819 120.300 0.052 0.000 2.528 711 Y HA 0.637 5.185 4.550 -0.003 0.000 0.335 711 Y C 0.511 176.244 175.900 -0.278 0.000 1.093 711 Y CA -1.408 56.641 58.100 -0.086 0.000 1.134 711 Y CB 0.889 39.327 38.460 -0.037 0.000 1.253 711 Y HN -0.051 nan 8.280 nan 0.000 0.478 712 S N 0.567 115.983 115.700 -0.474 0.000 2.646 712 S HA 0.835 5.303 4.470 -0.004 0.000 0.276 712 S C 0.397 174.989 174.600 -0.012 0.000 1.222 712 S CA -0.066 57.850 58.200 -0.474 0.000 1.014 712 S CB 0.779 63.453 63.200 -0.876 0.000 0.991 712 S HN 2.108 nan 8.310 nan 0.000 0.533 713 G N 0.756 109.567 108.800 0.019 0.000 2.660 713 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.215 713 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.215 713 G C -0.889 174.134 174.900 0.205 0.000 1.345 713 G CA -0.195 44.962 45.100 0.094 0.000 0.877 713 G HN 0.945 nan 8.290 nan 0.000 0.549 714 K N -0.695 119.798 120.400 0.156 0.000 2.397 714 K HA 0.586 4.904 4.320 -0.004 0.000 0.253 714 K C -0.652 176.029 176.600 0.135 0.000 0.932 714 K CA -0.930 55.471 56.287 0.190 0.000 0.795 714 K CB 1.357 33.919 32.500 0.102 0.000 1.159 714 K HN 0.643 nan 8.250 nan 0.000 0.424 715 F N 4.366 124.338 119.950 0.036 0.000 2.484 715 F HA 0.271 4.795 4.527 -0.005 0.000 0.360 715 F C -0.897 174.885 175.800 -0.030 0.000 1.101 715 F CA 0.077 58.035 58.000 -0.072 0.000 1.251 715 F CB 0.749 39.713 39.000 -0.060 0.000 1.132 715 F HN 0.097 nan 8.300 nan 0.000 0.570 716 V N 7.051 126.362 119.914 -1.007 0.000 2.443 716 V HA 0.257 4.374 4.120 -0.004 0.000 0.293 716 V C -0.164 175.231 176.094 -1.165 0.000 1.021 716 V CA -1.226 60.589 62.300 -0.807 0.000 0.848 716 V CB 1.389 32.985 31.823 -0.379 0.000 0.998 716 V HN 0.779 nan 8.190 nan 0.000 0.424 717 K N 4.258 124.108 120.400 -0.917 0.000 2.202 717 K HA 0.555 4.872 4.320 -0.004 0.000 0.264 717 K C -0.818 175.642 176.600 -0.233 0.000 1.010 717 K CA -0.452 55.544 56.287 -0.485 0.000 0.940 717 K CB 0.860 33.309 32.500 -0.085 0.000 0.983 717 K HN 0.606 nan 8.250 nan 0.000 0.475 718 I N 2.661 123.172 120.570 -0.098 0.000 2.339 718 I HA 0.077 4.245 4.170 -0.004 0.000 0.290 718 I C -0.069 176.002 176.117 -0.076 0.000 0.994 718 I CA -0.603 60.645 61.300 -0.086 0.000 1.191 718 I CB 1.894 39.891 38.000 -0.006 0.000 1.343 718 I HN 0.587 nan 8.210 nan 0.000 0.458 719 S N 4.401 120.017 115.700 -0.141 0.000 2.546 719 S HA 0.189 4.656 4.470 -0.004 0.000 0.290 719 S C 1.154 175.668 174.600 -0.143 0.000 1.290 719 S CA 0.796 58.921 58.200 -0.124 0.000 1.069 719 S CB 0.630 63.745 63.200 -0.142 0.000 0.846 719 S HN 1.120 nan 8.310 nan 0.000 0.495 720 G N 2.382 111.182 108.800 -0.001 0.000 2.199 720 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.254 720 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.254 720 G C 0.333 175.477 174.900 0.406 0.000 0.982 720 G CA 0.294 45.483 45.100 0.149 0.000 0.632 720 G HN 0.895 nan 8.290 nan 0.000 0.529 721 S N 0.263 116.149 115.700 0.308 0.000 2.593 721 S HA 0.529 4.997 4.470 -0.004 0.000 0.269 721 S C 1.913 176.495 174.600 -0.029 0.000 1.334 721 S CA 0.891 59.249 58.200 0.262 0.000 1.015 721 S CB 1.066 64.393 63.200 0.211 0.000 0.912 721 S HN 1.388 nan 8.310 nan 0.000 0.541 722 S N 3.162 118.619 115.700 -0.405 0.000 2.522 722 S HA 0.137 4.604 4.470 -0.004 0.000 0.227 722 S C 0.624 175.086 174.600 -0.230 0.000 0.986 722 S CA -0.025 57.928 58.200 -0.412 0.000 0.929 722 S CB -0.303 62.438 63.200 -0.765 0.000 0.769 722 S HN 0.591 nan 8.310 nan 0.000 0.529 723 I N 2.777 123.256 120.570 -0.151 0.000 2.371 723 I HA 0.631 4.798 4.170 -0.004 0.000 0.290 723 I C 0.951 177.076 176.117 0.013 0.000 1.028 723 I CA -0.167 61.091 61.300 -0.069 0.000 1.345 723 I CB 0.219 38.239 38.000 0.033 0.000 1.407 723 I HN 0.318 nan 8.210 nan 0.000 0.501 724 G N 5.530 114.226 108.800 -0.174 0.000 2.921 724 G HA2 0.481 4.439 3.960 -0.004 0.000 0.291 724 G HA3 0.481 4.439 3.960 -0.004 0.000 0.291 724 G C -1.390 173.167 174.900 -0.571 0.000 1.370 724 G CA -0.299 44.695 45.100 -0.177 0.000 0.847 724 G HN 0.479 nan 8.290 nan 0.000 0.532 725 E N 0.178 120.107 120.200 -0.452 0.000 2.210 725 E HA 0.504 4.851 4.350 -0.004 0.000 0.266 725 E C -1.453 175.048 176.600 -0.164 0.000 0.883 725 E CA -0.610 55.539 56.400 -0.418 0.000 0.761 725 E CB 2.012 31.470 29.700 -0.404 0.000 1.156 725 E HN 0.497 nan 8.360 nan 0.000 0.412 726 K N 3.973 124.334 120.400 -0.066 0.000 2.553 726 K HA 0.243 4.561 4.320 -0.004 0.000 0.250 726 K C -0.793 175.872 176.600 0.108 0.000 0.953 726 K CA -0.438 55.864 56.287 0.026 0.000 0.800 726 K CB 0.687 33.195 32.500 0.013 0.000 1.243 726 K HN 0.534 nan 8.250 nan 0.000 0.435 727 N N 2.679 121.415 118.700 0.060 0.000 2.727 727 N HA -0.202 4.536 4.740 -0.004 0.000 0.249 727 N C 0.441 175.968 175.510 0.029 0.000 1.048 727 N CA 1.632 54.707 53.050 0.042 0.000 0.714 727 N CB -1.216 37.298 38.487 0.046 0.000 0.959 727 N HN 1.130 nan 8.380 nan 0.000 0.544 728 G N -1.469 107.349 108.800 0.030 0.000 2.168 728 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.263 728 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.263 728 G C 0.067 175.014 174.900 0.077 0.000 0.977 728 G CA 0.890 45.993 45.100 0.006 0.000 0.659 728 G HN 0.462 nan 8.290 nan 0.000 0.533 729 M N 0.538 120.213 119.600 0.126 0.000 2.383 729 M HA 0.584 5.062 4.480 -0.004 0.000 0.325 729 M C -0.382 176.043 176.300 0.208 0.000 1.092 729 M CA -0.950 54.460 55.300 0.183 0.000 0.961 729 M CB 2.010 34.688 32.600 0.130 0.000 1.672 729 M HN -0.113 nan 8.290 nan 0.000 0.438 730 I N 4.296 124.945 120.570 0.132 0.000 2.312 730 I HA 0.489 4.657 4.170 -0.004 0.000 0.290 730 I C -0.700 175.507 176.117 0.151 0.000 1.008 730 I CA -0.403 60.831 61.300 -0.110 0.000 1.226 730 I CB -0.161 37.669 38.000 -0.283 0.000 1.371 730 I HN 0.742 nan 8.210 nan 0.000 0.468 731 Y N 3.307 123.519 120.300 -0.147 0.000 2.925 731 Y HA 0.684 5.231 4.550 -0.004 0.000 0.349 731 Y C -0.747 175.117 175.900 -0.060 0.000 1.342 731 Y CA -1.901 56.164 58.100 -0.058 0.000 1.093 731 Y CB 0.593 39.045 38.460 -0.013 0.000 1.571 731 Y HN 0.438 nan 8.280 nan 0.000 0.438 732 A N 1.363 124.190 122.820 0.012 0.000 2.655 732 A HA 0.380 4.698 4.320 -0.004 0.000 0.297 732 A C 1.137 178.585 177.584 -0.226 0.000 1.461 732 A CA 0.322 52.293 52.037 -0.110 0.000 1.146 732 A CB -1.247 17.757 19.000 0.006 0.000 1.108 732 A HN 1.066 nan 8.150 nan 0.000 0.550 733 T N -1.055 113.173 114.554 -0.543 0.000 2.904 733 T HA -0.093 4.254 4.350 -0.004 0.000 0.267 733 T C 0.754 175.361 174.700 -0.155 0.000 1.059 733 T CA 1.763 63.523 62.100 -0.567 0.000 1.137 733 T CB -0.056 68.464 68.868 -0.580 0.000 0.879 733 T HN 0.490 nan 8.240 nan 0.000 0.467 734 D N 1.124 121.463 120.400 -0.101 0.000 2.422 734 D HA 0.169 4.807 4.640 -0.004 0.000 0.218 734 D C 1.200 177.508 176.300 0.013 0.000 1.047 734 D CA 0.970 54.953 54.000 -0.027 0.000 0.885 734 D CB 0.734 41.516 40.800 -0.030 0.000 1.035 734 D HN 0.642 nan 8.370 nan 0.000 0.502 735 T N -1.960 112.601 114.554 0.012 0.000 2.864 735 T HA 0.650 4.997 4.350 -0.004 0.000 0.289 735 T C -0.021 174.728 174.700 0.082 0.000 1.082 735 T CA -0.864 61.267 62.100 0.053 0.000 1.009 735 T CB 1.543 70.444 68.868 0.055 0.000 1.234 735 T HN -0.170 nan 8.240 nan 0.000 0.526 736 L N 1.482 122.785 121.223 0.134 0.000 2.469 736 L HA 0.528 4.865 4.340 -0.004 0.000 0.253 736 L C 0.632 177.638 176.870 0.228 0.000 1.143 736 L CA -1.016 53.940 54.840 0.193 0.000 0.804 736 L CB 0.436 42.639 42.059 0.240 0.000 1.214 736 L HN 0.989 nan 8.230 nan 0.000 0.476 737 N N -1.329 117.574 118.700 0.338 0.000 2.301 737 N HA 0.012 4.750 4.740 -0.004 0.000 0.247 737 N C 0.257 176.203 175.510 0.727 0.000 1.347 737 N CA -0.316 53.021 53.050 0.477 0.000 0.844 737 N CB -0.068 38.550 38.487 0.219 0.000 1.332 737 N HN 0.477 nan 8.380 nan 0.000 0.494 738 F N 1.351 121.538 119.950 0.395 0.000 2.123 738 F HA 0.387 4.912 4.527 -0.004 0.000 0.289 738 F C 0.475 176.426 175.800 0.251 0.000 1.099 738 F CA 0.829 59.026 58.000 0.329 0.000 1.234 738 F CB 0.292 39.454 39.000 0.270 0.000 1.034 738 F HN -0.067 nan 8.300 nan 0.000 0.479 739 K N 1.058 121.504 120.400 0.076 0.000 2.397 739 K HA 0.165 4.482 4.320 -0.004 0.000 0.253 739 K C -0.827 175.792 176.600 0.032 0.000 0.932 739 K CA -0.765 55.450 56.287 -0.121 0.000 0.795 739 K CB 1.617 34.089 32.500 -0.047 0.000 1.159 739 K HN 0.190 nan 8.250 nan 0.000 0.424 740 Q N 2.237 122.027 119.800 -0.017 0.000 2.308 740 Q HA -0.013 4.324 4.340 -0.004 0.000 0.313 740 Q C 0.628 176.635 176.000 0.012 0.000 1.075 740 Q CA 1.963 57.769 55.803 0.005 0.000 0.995 740 Q CB 0.082 28.819 28.738 -0.001 0.000 1.107 740 Q HN 0.928 nan 8.270 nan 0.000 0.380 741 G N 3.260 112.064 108.800 0.007 0.000 2.205 741 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.261 741 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.261 741 G C -0.371 174.558 174.900 0.049 0.000 0.980 741 G CA 0.348 45.458 45.100 0.016 0.000 0.632 741 G HN 0.657 nan 8.290 nan 0.000 0.533 742 E N 0.187 120.439 120.200 0.087 0.000 2.134 742 E HA 0.475 4.823 4.350 -0.004 0.000 0.278 742 E C 1.043 177.725 176.600 0.138 0.000 0.959 742 E CA -0.338 56.134 56.400 0.120 0.000 0.783 742 E CB 1.066 30.872 29.700 0.176 0.000 1.095 742 E HN 1.232 nan 8.360 nan 0.000 0.399 743 G N 2.797 111.663 108.800 0.111 0.000 2.283 743 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.280 743 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.280 743 G C 0.899 175.858 174.900 0.099 0.000 1.029 743 G CA 0.670 45.837 45.100 0.110 0.000 0.840 743 G HN 1.104 nan 8.290 nan 0.000 0.505 744 G N -1.898 106.947 108.800 0.074 0.000 2.176 744 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.253 744 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.253 744 G C 0.653 175.594 174.900 0.070 0.000 0.979 744 G CA 1.148 46.281 45.100 0.055 0.000 0.641 744 G HN 2.098 nan 8.290 nan 0.000 0.530 745 S N -0.191 115.576 115.700 0.111 0.000 2.531 745 S HA 0.420 4.887 4.470 -0.004 0.000 0.279 745 S C 1.624 176.218 174.600 -0.009 0.000 1.305 745 S CA 0.586 58.881 58.200 0.159 0.000 1.058 745 S CB 0.994 64.343 63.200 0.249 0.000 0.899 745 S HN 0.542 nan 8.310 nan 0.000 0.493 746 R N 3.891 124.274 120.500 -0.195 0.000 2.093 746 R HA 0.071 4.408 4.340 -0.004 0.000 0.224 746 R C -0.180 175.702 176.300 -0.697 0.000 1.101 746 R CA 0.803 56.502 56.100 -0.669 0.000 0.979 746 R CB 0.144 29.670 30.300 -1.291 0.000 0.877 746 R HN 0.665 nan 8.270 nan 0.000 0.441 747 W N -0.614 120.498 121.300 -0.312 0.000 2.975 747 W HA 0.330 4.987 4.660 -0.004 0.000 0.342 747 W C -0.877 175.677 176.519 0.059 0.000 1.168 747 W CA -0.884 56.368 57.345 -0.155 0.000 1.141 747 W CB 1.005 30.332 29.460 -0.222 0.000 1.445 747 W HN -0.286 nan 8.180 nan 0.000 0.560 748 T N 2.376 117.040 114.554 0.182 0.000 2.771 748 T HA 0.105 4.453 4.350 -0.004 0.000 0.291 748 T C 1.307 175.838 174.700 -0.282 0.000 0.954 748 T CA -0.474 61.502 62.100 -0.207 0.000 1.045 748 T CB 0.933 69.464 68.868 -0.561 0.000 0.917 748 T HN 0.344 nan 8.240 nan 0.000 0.484 749 M N 2.998 122.351 119.600 -0.413 0.000 2.229 749 M HA 0.051 4.528 4.480 -0.004 0.000 0.264 749 M C 0.403 176.317 176.300 -0.644 0.000 1.063 749 M CA 0.969 55.716 55.300 -0.922 0.000 1.114 749 M CB -0.921 31.309 32.600 -0.617 0.000 1.387 749 M HN 0.579 nan 8.290 nan 0.000 0.420 750 Y N -0.521 119.555 120.300 -0.375 0.000 2.376 750 Y HA 0.753 5.301 4.550 -0.004 0.000 0.325 750 Y C 0.050 175.827 175.900 -0.204 0.000 1.199 750 Y CA -2.467 55.477 58.100 -0.259 0.000 1.206 750 Y CB 0.309 38.662 38.460 -0.178 0.000 1.229 750 Y HN -0.063 nan 8.280 nan 0.000 0.480 751 K N 3.098 123.502 120.400 0.007 0.000 2.379 751 K HA 0.251 4.568 4.320 -0.004 0.000 0.284 751 K C -0.903 175.724 176.600 0.045 0.000 1.044 751 K CA 0.062 56.325 56.287 -0.039 0.000 0.974 751 K CB -0.103 32.370 32.500 -0.045 0.000 0.962 751 K HN 1.043 nan 8.250 nan 0.000 0.474 752 N N 0.497 119.181 118.700 -0.027 0.000 3.522 752 N HA 0.184 4.921 4.740 -0.004 0.000 0.328 752 N C -0.265 175.230 175.510 -0.025 0.000 1.623 752 N CA -0.669 52.389 53.050 0.013 0.000 0.812 752 N CB 0.113 38.635 38.487 0.059 0.000 2.008 752 N HN 0.196 nan 8.380 nan 0.000 0.601 753 S N -1.037 114.656 115.700 -0.011 0.000 2.515 753 S HA 0.019 4.487 4.470 -0.004 0.000 0.231 753 S C 0.268 174.854 174.600 -0.025 0.000 0.987 753 S CA 0.334 58.524 58.200 -0.016 0.000 0.936 753 S CB -0.453 62.745 63.200 -0.004 0.000 0.766 753 S HN 0.425 nan 8.310 nan 0.000 0.528 754 Q N 1.041 120.819 119.800 -0.035 0.000 2.327 754 Q HA 0.489 4.827 4.340 -0.004 0.000 0.254 754 Q C -0.013 175.966 176.000 -0.035 0.000 0.952 754 Q CA -0.479 55.309 55.803 -0.026 0.000 0.884 754 Q CB 0.650 29.371 28.738 -0.029 0.000 1.224 754 Q HN 0.351 nan 8.270 nan 0.000 0.422 755 A N 1.303 124.119 122.820 -0.006 0.000 2.498 755 A HA 0.419 4.736 4.320 -0.004 0.000 0.239 755 A C 1.214 178.757 177.584 -0.067 0.000 1.068 755 A CA 0.555 52.578 52.037 -0.024 0.000 0.766 755 A CB -0.437 18.576 19.000 0.023 0.000 1.003 755 A HN 1.018 nan 8.150 nan 0.000 0.497 756 G N 1.241 109.889 108.800 -0.253 0.000 2.189 756 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.267 756 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.267 756 G C 0.680 175.248 174.900 -0.554 0.000 0.975 756 G CA 1.156 45.843 45.100 -0.688 0.000 0.644 756 G HN 2.158 nan 8.290 nan 0.000 0.537 757 S N -0.620 114.929 115.700 -0.252 0.000 2.600 757 S HA 0.527 4.995 4.470 -0.004 0.000 0.265 757 S C 1.606 176.073 174.600 -0.221 0.000 1.325 757 S CA 0.895 58.976 58.200 -0.198 0.000 1.002 757 S CB 1.511 64.594 63.200 -0.194 0.000 0.921 757 S HN 2.259 nan 8.310 nan 0.000 0.554 758 G N 1.036 109.679 108.800 -0.262 0.000 2.176 758 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.252 758 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.252 758 G C 0.612 175.370 174.900 -0.237 0.000 1.024 758 G CA 0.379 45.326 45.100 -0.256 0.000 0.755 758 G HN 1.156 nan 8.290 nan 0.000 0.507 759 W N -0.038 121.148 121.300 -0.191 0.000 2.392 759 W HA 0.073 4.731 4.660 -0.004 0.000 0.279 759 W C 0.309 176.782 176.519 -0.076 0.000 1.225 759 W CA 0.865 58.091 57.345 -0.198 0.000 1.233 759 W CB -0.203 29.148 29.460 -0.182 0.000 1.122 759 W HN 0.321 nan 8.180 nan 0.000 0.561 760 D N 2.514 122.506 120.400 -0.680 0.000 2.688 760 D HA 0.135 4.772 4.640 -0.004 0.000 0.228 760 D C -0.450 175.720 176.300 -0.216 0.000 1.116 760 D CA 0.229 53.894 54.000 -0.558 0.000 1.023 760 D CB -0.203 39.961 40.800 -1.060 0.000 1.100 760 D HN 0.101 nan 8.370 nan 0.000 0.487 761 S N -0.664 114.997 115.700 -0.065 0.000 2.550 761 S HA 0.315 4.782 4.470 -0.004 0.000 0.270 761 S C 1.217 175.816 174.600 -0.001 0.000 1.145 761 S CA -0.116 58.044 58.200 -0.067 0.000 0.852 761 S CB 1.274 64.417 63.200 -0.095 0.000 1.119 761 S HN 0.071 nan 8.310 nan 0.000 0.465 762 S N 0.969 116.660 115.700 -0.015 0.000 2.380 762 S HA -0.219 4.248 4.470 -0.004 0.000 0.229 762 S C 1.026 175.640 174.600 0.024 0.000 1.043 762 S CA 1.751 59.963 58.200 0.020 0.000 1.038 762 S CB -0.953 62.241 63.200 -0.009 0.000 0.872 762 S HN 0.945 nan 8.310 nan 0.000 0.456 763 D N 1.538 121.936 120.400 -0.004 0.000 2.368 763 D HA 0.402 5.040 4.640 -0.004 0.000 0.218 763 D C 0.332 176.624 176.300 -0.013 0.000 1.112 763 D CA 0.118 54.117 54.000 -0.002 0.000 0.834 763 D CB -0.147 40.645 40.800 -0.014 0.000 0.953 763 D HN 0.538 nan 8.370 nan 0.000 0.505 764 A N 2.744 125.553 122.820 -0.018 0.000 2.454 764 A HA 0.293 4.610 4.320 -0.004 0.000 0.260 764 A C -0.906 176.648 177.584 -0.050 0.000 1.106 764 A CA -0.935 51.070 52.037 -0.053 0.000 0.780 764 A CB 0.602 19.570 19.000 -0.055 0.000 1.044 764 A HN 0.005 nan 8.150 nan 0.000 0.498 765 P HA -0.159 nan 4.420 nan 0.000 0.219 765 P C 0.368 177.629 177.300 -0.066 0.000 1.146 765 P CA 1.430 64.513 63.100 -0.029 0.000 0.808 765 P CB -0.011 31.664 31.700 -0.042 0.000 0.779 766 N N -0.596 117.903 118.700 -0.335 0.000 2.321 766 N HA 0.000 4.738 4.740 -0.004 0.000 0.242 766 N C 0.911 175.981 175.510 -0.732 0.000 1.141 766 N CA 0.020 52.547 53.050 -0.872 0.000 0.864 766 N CB -0.760 37.003 38.487 -1.207 0.000 1.100 766 N HN 0.056 nan 8.380 nan 0.000 0.510 767 S N -0.162 115.403 115.700 -0.225 0.000 2.507 767 S HA -0.097 4.370 4.470 -0.004 0.000 0.235 767 S C 1.432 176.082 174.600 0.084 0.000 0.988 767 S CA -0.060 58.195 58.200 0.093 0.000 0.944 767 S CB -0.989 62.316 63.200 0.175 0.000 0.762 767 S HN 0.600 nan 8.310 nan 0.000 0.526 768 W N -0.049 121.342 121.300 0.152 0.000 2.468 768 W HA -0.064 4.594 4.660 -0.004 0.000 0.262 768 W C 1.586 178.150 176.519 0.075 0.000 1.241 768 W CA 0.214 57.623 57.345 0.108 0.000 1.232 768 W CB -1.026 28.487 29.460 0.088 0.000 1.124 768 W HN 0.341 nan 8.180 nan 0.000 0.597 769 Y N 2.940 122.995 120.300 -0.408 0.000 2.384 769 Y HA 0.005 4.552 4.550 -0.004 0.000 0.289 769 Y C 2.142 177.739 175.900 -0.505 0.000 1.152 769 Y CA 1.913 59.745 58.100 -0.446 0.000 1.258 769 Y CB -0.611 37.402 38.460 -0.745 0.000 0.979 769 Y HN -0.071 nan 8.280 nan 0.000 0.549 770 G N -0.934 107.508 108.800 -0.597 0.000 3.993 770 G HA2 0.550 4.507 3.960 -0.004 0.000 0.294 770 G HA3 0.550 4.507 3.960 -0.004 0.000 0.294 770 G C -0.517 174.397 174.900 0.023 0.000 1.043 770 G CA 0.285 45.112 45.100 -0.456 0.000 0.839 770 G HN 0.493 nan 8.290 nan 0.000 0.516 771 A N -0.948 121.922 122.820 0.083 0.000 2.485 771 A HA 1.027 5.345 4.320 -0.004 0.000 0.292 771 A C 0.122 177.814 177.584 0.181 0.000 1.147 771 A CA -0.168 51.971 52.037 0.171 0.000 0.750 771 A CB 1.693 20.821 19.000 0.213 0.000 1.331 771 A HN 1.024 nan 8.150 nan 0.000 0.419 772 G N -1.596 107.317 108.800 0.190 0.000 2.846 772 G HA2 0.853 4.811 3.960 -0.004 0.000 0.299 772 G HA3 0.853 4.811 3.960 -0.004 0.000 0.299 772 G C -0.831 174.117 174.900 0.080 0.000 1.242 772 G CA 0.225 45.431 45.100 0.178 0.000 0.800 772 G HN 2.069 nan 8.290 nan 0.000 0.538 773 A N -1.151 121.641 122.820 -0.047 0.000 2.609 773 A HA 0.821 5.138 4.320 -0.004 0.000 0.291 773 A C -1.667 175.862 177.584 -0.093 0.000 1.096 773 A CA -0.532 51.467 52.037 -0.064 0.000 0.684 773 A CB 1.266 20.203 19.000 -0.105 0.000 1.282 773 A HN 0.839 nan 8.150 nan 0.000 0.412 774 I N 0.911 121.446 120.570 -0.059 0.000 2.512 774 I HA 0.297 4.465 4.170 -0.004 0.000 0.287 774 I C -0.563 175.524 176.117 -0.050 0.000 1.069 774 I CA -0.474 60.789 61.300 -0.062 0.000 1.056 774 I CB 2.322 40.269 38.000 -0.087 0.000 1.229 774 I HN 0.571 nan 8.210 nan 0.000 0.429 775 K N 7.456 127.831 120.400 -0.042 0.000 2.262 775 K HA 0.593 4.911 4.320 -0.004 0.000 0.282 775 K C -0.776 175.819 176.600 -0.009 0.000 1.066 775 K CA -0.231 56.033 56.287 -0.039 0.000 0.901 775 K CB 1.206 33.686 32.500 -0.033 0.000 1.089 775 K HN 0.501 nan 8.250 nan 0.000 0.476 776 M N 1.179 120.763 119.600 -0.026 0.000 2.508 776 M HA 0.348 4.825 4.480 -0.004 0.000 0.327 776 M C -0.435 175.899 176.300 0.056 0.000 1.160 776 M CA -0.569 54.743 55.300 0.019 0.000 0.980 776 M CB 2.218 34.854 32.600 0.061 0.000 1.693 776 M HN 0.433 nan 8.290 nan 0.000 0.452 777 S N 0.193 115.938 115.700 0.076 0.000 2.599 777 S HA 0.941 5.408 4.470 -0.004 0.000 0.287 777 S C -0.372 174.265 174.600 0.061 0.000 1.105 777 S CA -0.333 57.923 58.200 0.094 0.000 0.899 777 S CB 2.153 65.388 63.200 0.060 0.000 1.100 777 S HN 1.145 nan 8.310 nan 0.000 0.482 778 G N 2.279 111.095 108.800 0.027 0.000 2.690 778 G HA2 -0.083 3.874 3.960 -0.004 0.000 0.686 778 G HA3 -0.083 3.874 3.960 -0.004 0.000 0.686 778 G C -2.579 172.235 174.900 -0.143 0.000 1.277 778 G CA -0.413 44.662 45.100 -0.042 0.000 0.799 778 G HN 0.455 nan 8.290 nan 0.000 0.613 779 P HA 0.027 nan 4.420 nan 0.000 0.227 779 P C 0.162 177.319 177.300 -0.238 0.000 1.161 779 P CA 0.716 63.629 63.100 -0.311 0.000 0.788 779 P CB 0.212 31.758 31.700 -0.257 0.000 0.822 780 N N 1.395 120.012 118.700 -0.138 0.000 2.479 780 N HA 0.221 4.958 4.740 -0.004 0.000 0.261 780 N C -0.391 175.059 175.510 -0.100 0.000 0.979 780 N CA -0.218 52.768 53.050 -0.107 0.000 0.930 780 N CB 0.997 39.448 38.487 -0.060 0.000 1.172 780 N HN 0.075 nan 8.380 nan 0.000 0.499 781 N N 1.353 119.895 118.700 -0.264 0.000 2.381 781 N HA 0.500 5.237 4.740 -0.004 0.000 0.294 781 N C -1.048 174.002 175.510 -0.767 0.000 1.216 781 N CA -0.324 52.455 53.050 -0.453 0.000 0.803 781 N CB 2.234 40.544 38.487 -0.296 0.000 1.372 781 N HN 0.443 nan 8.380 nan 0.000 0.500 782 Y N -2.770 117.197 120.300 -0.555 0.000 2.609 782 Y HA 0.773 5.321 4.550 -0.004 0.000 0.336 782 Y C -1.293 174.557 175.900 -0.083 0.000 1.129 782 Y CA -0.960 56.882 58.100 -0.430 0.000 1.040 782 Y CB 0.968 39.277 38.460 -0.252 0.000 1.310 782 Y HN 0.155 nan 8.280 nan 0.000 0.460 783 V N 0.648 120.681 119.914 0.198 0.000 3.023 783 V HA 0.462 4.580 4.120 -0.004 0.000 0.294 783 V C -1.011 175.213 176.094 0.216 0.000 1.324 783 V CA -0.852 61.597 62.300 0.247 0.000 0.979 783 V CB 2.216 34.195 31.823 0.260 0.000 1.093 783 V HN 0.944 nan 8.190 nan 0.000 0.434 784 T N 3.235 117.892 114.554 0.171 0.000 2.771 784 T HA 0.707 5.054 4.350 -0.004 0.000 0.281 784 T C -0.526 174.229 174.700 0.092 0.000 0.982 784 T CA -0.370 61.802 62.100 0.120 0.000 0.978 784 T CB 1.449 70.345 68.868 0.048 0.000 0.930 784 T HN 0.450 nan 8.240 nan 0.000 0.447 785 V N 2.349 122.260 119.914 -0.005 0.000 2.680 785 V HA 0.986 5.103 4.120 -0.004 0.000 0.309 785 V C 0.463 176.493 176.094 -0.108 0.000 1.052 785 V CA -0.472 61.713 62.300 -0.191 0.000 0.908 785 V CB 1.868 33.202 31.823 -0.816 0.000 1.001 785 V HN 1.106 nan 8.190 nan 0.000 0.431 786 G N 1.989 110.761 108.800 -0.046 0.000 2.495 786 G HA2 0.754 4.711 3.960 -0.004 0.000 0.294 786 G HA3 0.754 4.711 3.960 -0.004 0.000 0.294 786 G C -1.603 173.031 174.900 -0.443 0.000 1.397 786 G CA -0.028 44.851 45.100 -0.368 0.000 0.790 786 G HN 1.104 nan 8.290 nan 0.000 0.486 787 A N -0.606 121.880 122.820 -0.557 0.000 2.342 787 A HA 0.927 5.244 4.320 -0.004 0.000 0.323 787 A C -0.250 177.075 177.584 -0.432 0.000 1.125 787 A CA -0.175 51.653 52.037 -0.349 0.000 0.785 787 A CB 2.037 20.916 19.000 -0.202 0.000 1.221 787 A HN 1.520 nan 8.150 nan 0.000 0.463 788 T N 0.496 114.902 114.554 -0.246 0.000 2.894 788 T HA 0.531 4.879 4.350 -0.004 0.000 0.309 788 T C -0.174 174.479 174.700 -0.078 0.000 1.208 788 T CA -0.281 61.728 62.100 -0.152 0.000 1.016 788 T CB 1.131 69.980 68.868 -0.031 0.000 1.192 788 T HN 0.688 nan 8.240 nan 0.000 0.491 789 S N 2.275 117.946 115.700 -0.049 0.000 2.560 789 S HA 0.329 4.796 4.470 -0.004 0.000 0.284 789 S C 1.716 176.295 174.600 -0.035 0.000 1.327 789 S CA 0.046 58.220 58.200 -0.043 0.000 1.055 789 S CB 0.828 64.015 63.200 -0.022 0.000 0.868 789 S HN 0.883 nan 8.310 nan 0.000 0.506 790 A N 3.052 125.848 122.820 -0.040 0.000 1.948 790 A HA -0.157 4.161 4.320 -0.004 0.000 0.220 790 A C 2.327 179.906 177.584 -0.008 0.000 1.177 790 A CA 2.155 54.179 52.037 -0.021 0.000 0.636 790 A CB -1.510 17.486 19.000 -0.008 0.000 0.815 790 A HN 0.932 nan 8.150 nan 0.000 0.449 791 T N -2.048 112.504 114.554 -0.003 0.000 2.977 791 T HA -0.118 4.229 4.350 -0.004 0.000 0.271 791 T C 1.377 176.078 174.700 0.003 0.000 1.105 791 T CA 1.398 63.501 62.100 0.006 0.000 1.116 791 T CB -0.488 68.385 68.868 0.009 0.000 0.878 791 T HN 0.439 nan 8.240 nan 0.000 0.509 792 N N 0.702 119.402 118.700 -0.001 0.000 2.446 792 N HA 0.091 4.828 4.740 -0.004 0.000 0.179 792 N C 1.607 177.113 175.510 -0.008 0.000 1.054 792 N CA 0.504 53.556 53.050 0.004 0.000 0.905 792 N CB 0.169 38.670 38.487 0.024 0.000 0.973 792 N HN 0.386 nan 8.380 nan 0.000 0.448 793 V N 0.508 120.408 119.914 -0.024 0.000 2.949 793 V HA 0.222 4.339 4.120 -0.004 0.000 0.245 793 V C 0.838 176.923 176.094 -0.015 0.000 1.086 793 V CA 0.699 62.969 62.300 -0.050 0.000 1.097 793 V CB -0.140 31.609 31.823 -0.123 0.000 0.762 793 V HN 0.262 nan 8.190 nan 0.000 0.470 794 M N -0.958 118.645 119.600 0.005 0.000 2.682 794 M HA 0.617 5.095 4.480 -0.004 0.000 0.272 794 M C -3.273 173.040 176.300 0.023 0.000 1.232 794 M CA -1.634 53.679 55.300 0.023 0.000 0.849 794 M CB 2.178 34.804 32.600 0.045 0.000 1.695 794 M HN -0.255 nan 8.290 nan 0.000 0.481 795 P HA 0.141 nan 4.420 nan 0.000 0.275 795 P C 0.733 178.051 177.300 0.030 0.000 1.228 795 P CA -0.372 62.742 63.100 0.024 0.000 0.786 795 P CB 1.325 33.038 31.700 0.022 0.000 0.927 796 V N 2.075 122.007 119.914 0.029 0.000 2.546 796 V HA -0.261 3.857 4.120 -0.004 0.000 0.254 796 V C 2.578 178.694 176.094 0.037 0.000 1.076 796 V CA 2.764 65.085 62.300 0.036 0.000 1.087 796 V CB -1.561 30.282 31.823 0.034 0.000 0.674 796 V HN 0.743 nan 8.190 nan 0.000 0.470 797 S N -0.356 115.363 115.700 0.032 0.000 2.447 797 S HA -0.161 4.306 4.470 -0.004 0.000 0.233 797 S C 1.321 175.942 174.600 0.034 0.000 1.006 797 S CA 1.306 59.524 58.200 0.030 0.000 0.957 797 S CB -0.309 62.906 63.200 0.025 0.000 0.773 797 S HN 0.595 nan 8.310 nan 0.000 0.507 798 D N 0.950 121.372 120.400 0.038 0.000 2.339 798 D HA 0.282 4.920 4.640 -0.004 0.000 0.217 798 D C 0.262 176.594 176.300 0.053 0.000 1.050 798 D CA 0.251 54.276 54.000 0.043 0.000 0.856 798 D CB -0.064 40.763 40.800 0.045 0.000 0.922 798 D HN 0.482 nan 8.370 nan 0.000 0.518 799 M N 1.012 120.645 119.600 0.055 0.000 2.249 799 M HA 0.302 4.779 4.480 -0.004 0.000 0.351 799 M C -2.104 174.237 176.300 0.069 0.000 1.180 799 M CA -1.661 53.680 55.300 0.068 0.000 1.127 799 M CB 0.719 33.361 32.600 0.071 0.000 1.546 799 M HN -0.338 nan 8.290 nan 0.000 0.461 800 P HA 0.095 nan 4.420 nan 0.000 0.267 800 P C -1.130 176.219 177.300 0.080 0.000 1.200 800 P CA -0.242 62.906 63.100 0.079 0.000 0.772 800 P CB 0.454 32.211 31.700 0.095 0.000 0.855 801 V N 3.669 123.622 119.914 0.065 0.000 2.398 801 V HA 0.285 4.403 4.120 -0.004 0.000 0.286 801 V C -0.009 176.116 176.094 0.052 0.000 1.026 801 V CA -0.458 61.876 62.300 0.056 0.000 0.868 801 V CB 1.874 33.722 31.823 0.041 0.000 0.982 801 V HN 0.203 nan 8.190 nan 0.000 0.443 802 V N 6.952 126.891 119.914 0.041 0.000 2.444 802 V HA 0.382 4.499 4.120 -0.004 0.000 0.294 802 V C -2.373 173.718 176.094 -0.004 0.000 1.022 802 V CA -2.092 60.224 62.300 0.027 0.000 0.850 802 V CB 1.865 33.704 31.823 0.027 0.000 0.992 802 V HN 0.739 nan 8.190 nan 0.000 0.426 803 P HA 0.198 nan 4.420 nan 0.000 0.262 803 P C 1.014 178.305 177.300 -0.015 0.000 1.182 803 P CA 1.418 64.519 63.100 0.002 0.000 0.761 803 P CB 0.521 32.229 31.700 0.013 0.000 0.795 804 G N 2.082 110.869 108.800 -0.020 0.000 2.184 804 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.264 804 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.264 804 G C -0.067 174.789 174.900 -0.075 0.000 0.975 804 G CA -0.082 45.000 45.100 -0.030 0.000 0.642 804 G HN 0.558 nan 8.290 nan 0.000 0.536 805 K N 0.594 120.916 120.400 -0.130 0.000 2.376 805 K HA 0.376 4.693 4.320 -0.004 0.000 0.257 805 K C -1.491 175.014 176.600 -0.158 0.000 0.939 805 K CA -0.905 55.205 56.287 -0.296 0.000 0.809 805 K CB 1.866 33.956 32.500 -0.684 0.000 1.121 805 K HN 0.096 nan 8.250 nan 0.000 0.425 806 D N 2.341 122.720 120.400 -0.035 0.000 2.313 806 D HA 0.089 4.726 4.640 -0.004 0.000 0.239 806 D C 0.294 176.737 176.300 0.239 0.000 1.142 806 D CA -0.122 53.929 54.000 0.086 0.000 0.847 806 D CB 0.887 41.732 40.800 0.075 0.000 1.082 806 D HN 0.397 nan 8.370 nan 0.000 0.480 807 N N 1.645 120.473 118.700 0.214 0.000 2.453 807 N HA -0.120 4.618 4.740 -0.004 0.000 0.183 807 N C 1.478 177.046 175.510 0.097 0.000 1.041 807 N CA 0.790 53.969 53.050 0.215 0.000 0.900 807 N CB 0.008 38.578 38.487 0.139 0.000 0.961 807 N HN 0.537 nan 8.380 nan 0.000 0.443 808 T N -2.801 111.803 114.554 0.083 0.000 3.107 808 T HA 0.078 4.426 4.350 -0.004 0.000 0.249 808 T C 0.280 175.005 174.700 0.042 0.000 1.096 808 T CA -0.429 61.699 62.100 0.047 0.000 1.012 808 T CB 0.041 68.935 68.868 0.042 0.000 0.977 808 T HN -0.180 nan 8.240 nan 0.000 0.527 809 D N 2.454 122.893 120.400 0.066 0.000 2.472 809 D HA 0.387 5.025 4.640 -0.004 0.000 0.237 809 D C 1.014 177.322 176.300 0.013 0.000 1.141 809 D CA 0.455 54.489 54.000 0.058 0.000 0.875 809 D CB 0.628 41.498 40.800 0.117 0.000 1.192 809 D HN 0.430 nan 8.370 nan 0.000 0.450 810 G N 1.197 110.010 108.800 0.022 0.000 2.667 810 G HA2 0.401 4.359 3.960 -0.004 0.000 0.250 810 G HA3 0.401 4.359 3.960 -0.004 0.000 0.250 810 G C -0.078 174.820 174.900 -0.004 0.000 1.212 810 G CA -0.353 44.756 45.100 0.016 0.000 0.874 810 G HN 0.547 nan 8.290 nan 0.000 0.561 811 K N -0.847 119.550 120.400 -0.005 0.000 2.439 811 K HA 0.560 4.877 4.320 -0.004 0.000 0.260 811 K C -0.889 175.715 176.600 0.007 0.000 1.032 811 K CA -1.135 55.133 56.287 -0.031 0.000 0.882 811 K CB 1.840 34.295 32.500 -0.074 0.000 1.420 811 K HN 0.300 nan 8.250 nan 0.000 0.455 812 K N 1.493 121.867 120.400 -0.043 0.000 2.234 812 K HA 0.217 4.534 4.320 -0.004 0.000 0.282 812 K C -2.158 174.437 176.600 -0.009 0.000 1.039 812 K CA -1.885 54.374 56.287 -0.047 0.000 0.928 812 K CB 1.034 33.319 32.500 -0.359 0.000 1.039 812 K HN 0.417 nan 8.250 nan 0.000 0.470 813 P HA 0.054 nan 4.420 nan 0.000 0.219 813 P C -1.649 175.652 177.300 0.002 0.000 1.832 813 P CA -0.353 62.774 63.100 0.045 0.000 1.014 813 P CB -0.168 31.608 31.700 0.126 0.000 1.939 814 N N 1.691 120.362 118.700 -0.048 0.000 2.647 814 N HA 0.711 5.449 4.740 -0.004 0.000 0.266 814 N C -1.260 174.108 175.510 -0.237 0.000 1.373 814 N CA -1.228 51.759 53.050 -0.104 0.000 0.807 814 N CB 1.843 40.387 38.487 0.096 0.000 1.513 814 N HN 0.111 nan 8.380 nan 0.000 0.505 815 I N -1.612 118.630 120.570 -0.547 0.000 2.746 815 I HA 0.437 4.605 4.170 -0.004 0.000 0.290 815 I C -2.264 173.427 176.117 -0.710 0.000 1.600 815 I CA -0.710 60.328 61.300 -0.436 0.000 1.019 815 I CB 1.388 39.279 38.000 -0.182 0.000 1.426 815 I HN 0.798 nan 8.210 nan 0.000 0.460 816 W N 8.943 129.994 121.300 -0.415 0.000 2.529 816 W HA 0.721 5.379 4.660 -0.003 0.000 0.321 816 W C -1.826 174.732 176.519 0.065 0.000 1.047 816 W CA -0.333 56.894 57.345 -0.196 0.000 1.216 816 W CB 1.140 30.690 29.460 0.149 0.000 1.357 816 W HN 0.486 nan 8.180 nan 0.000 0.489 817 Y N 2.409 121.889 120.300 -1.367 0.000 2.656 817 Y HA 0.772 5.320 4.550 -0.004 0.000 0.334 817 Y C -1.186 174.012 175.900 -1.170 0.000 1.179 817 Y CA -1.211 56.157 58.100 -1.221 0.000 1.050 817 Y CB 1.080 39.275 38.460 -0.441 0.000 1.308 817 Y HN 0.536 nan 8.280 nan 0.000 0.456 818 S N 1.759 117.118 115.700 -0.568 0.000 2.537 818 S HA 0.805 5.273 4.470 -0.004 0.000 0.270 818 S C -2.020 172.619 174.600 0.064 0.000 1.142 818 S CA -0.942 57.117 58.200 -0.235 0.000 0.870 818 S CB 1.638 64.734 63.200 -0.173 0.000 1.112 818 S HN 0.891 nan 8.310 nan 0.000 0.466 819 L N 3.099 124.407 121.223 0.142 0.000 2.343 819 L HA 0.653 4.991 4.340 -0.004 0.000 0.278 819 L C -0.589 176.365 176.870 0.139 0.000 0.996 819 L CA -0.474 54.459 54.840 0.156 0.000 0.831 819 L CB 1.319 43.491 42.059 0.188 0.000 1.232 819 L HN 0.987 nan 8.230 nan 0.000 0.413 820 N N 0.865 119.627 118.700 0.103 0.000 3.439 820 N HA 0.403 5.141 4.740 -0.004 0.000 0.313 820 N C 0.264 175.856 175.510 0.137 0.000 1.598 820 N CA -0.440 52.658 53.050 0.079 0.000 0.830 820 N CB 0.894 39.191 38.487 -0.317 0.000 1.849 820 N HN 0.253 nan 8.380 nan 0.000 0.598 821 G N -1.481 107.413 108.800 0.156 0.000 3.284 821 G HA2 0.001 3.958 3.960 -0.004 0.000 0.236 821 G HA3 0.001 3.958 3.960 -0.004 0.000 0.236 821 G C -0.119 174.821 174.900 0.068 0.000 1.158 821 G CA -0.278 44.897 45.100 0.125 0.000 0.774 821 G HN 0.521 nan 8.290 nan 0.000 0.545 822 K N 1.518 121.942 120.400 0.040 0.000 2.243 822 K HA 0.154 4.471 4.320 -0.004 0.000 0.232 822 K C 0.074 176.713 176.600 0.066 0.000 1.237 822 K CA -0.701 55.614 56.287 0.046 0.000 1.161 822 K CB -0.345 32.175 32.500 0.034 0.000 1.505 822 K HN 0.140 nan 8.250 nan 0.000 0.271 823 I N 2.803 123.407 120.570 0.057 0.000 2.826 823 I HA -0.124 4.044 4.170 -0.004 0.000 0.295 823 I C 0.756 176.925 176.117 0.087 0.000 1.213 823 I CA 0.554 61.889 61.300 0.058 0.000 1.436 823 I CB 0.603 38.621 38.000 0.030 0.000 1.348 823 I HN 0.443 nan 8.210 nan 0.000 0.570 824 R N 6.101 126.675 120.500 0.123 0.000 2.317 824 R HA 0.359 4.696 4.340 -0.004 0.000 0.208 824 R C 0.421 176.857 176.300 0.226 0.000 0.914 824 R CA 0.404 56.617 56.100 0.189 0.000 1.060 824 R CB -1.148 29.297 30.300 0.242 0.000 1.015 824 R HN 0.713 nan 8.270 nan 0.000 0.498 825 A N 1.330 124.219 122.820 0.114 0.000 2.386 825 A HA 0.338 4.656 4.320 -0.004 0.000 0.246 825 A C 0.676 178.270 177.584 0.017 0.000 1.089 825 A CA -0.373 51.673 52.037 0.014 0.000 0.790 825 A CB 0.396 19.366 19.000 -0.049 0.000 1.042 825 A HN 0.080 nan 8.150 nan 0.000 0.497 826 V N -0.507 119.371 119.914 -0.059 0.000 2.863 826 V HA 0.421 4.538 4.120 -0.004 0.000 0.307 826 V C 0.317 176.390 176.094 -0.036 0.000 1.061 826 V CA -0.603 61.684 62.300 -0.022 0.000 1.024 826 V CB 0.954 32.751 31.823 -0.044 0.000 1.049 826 V HN 0.957 nan 8.190 nan 0.000 0.471 827 N N 0.325 119.014 118.700 -0.018 0.000 2.710 827 N HA -0.141 4.596 4.740 -0.004 0.000 0.249 827 N C -0.200 175.297 175.510 -0.021 0.000 1.059 827 N CA 0.983 54.019 53.050 -0.022 0.000 0.720 827 N CB -1.247 37.217 38.487 -0.038 0.000 0.983 827 N HN 0.742 nan 8.380 nan 0.000 0.544 828 V N 2.022 121.928 119.914 -0.014 0.000 2.427 828 V HA 0.215 4.333 4.120 -0.004 0.000 0.268 828 V C -1.206 174.879 176.094 -0.015 0.000 1.046 828 V CA -1.071 61.220 62.300 -0.016 0.000 0.970 828 V CB 1.063 32.880 31.823 -0.010 0.000 1.001 828 V HN 0.103 nan 8.190 nan 0.000 0.476 829 P HA 0.185 nan 4.420 nan 0.000 0.271 829 P C -0.653 176.631 177.300 -0.026 0.000 1.216 829 P CA -0.416 62.669 63.100 -0.026 0.000 0.771 829 P CB 0.993 32.672 31.700 -0.035 0.000 0.864 830 K N 2.238 122.624 120.400 -0.024 0.000 2.172 830 K HA 0.317 4.635 4.320 -0.004 0.000 0.276 830 K C -0.790 175.786 176.600 -0.039 0.000 1.013 830 K CA -0.740 55.534 56.287 -0.021 0.000 0.913 830 K CB 0.820 33.313 32.500 -0.010 0.000 1.055 830 K HN 0.188 nan 8.250 nan 0.000 0.461 831 V N 4.265 124.156 119.914 -0.040 0.000 2.364 831 V HA 0.112 4.230 4.120 -0.004 0.000 0.272 831 V C 1.040 177.094 176.094 -0.067 0.000 1.036 831 V CA -0.123 62.143 62.300 -0.058 0.000 0.880 831 V CB 0.953 32.736 31.823 -0.067 0.000 0.991 831 V HN 1.096 nan 8.190 nan 0.000 0.460 832 T N 0.879 115.381 114.554 -0.088 0.000 2.969 832 T HA 0.252 4.600 4.350 -0.004 0.000 0.258 832 T C 0.501 175.116 174.700 -0.141 0.000 0.962 832 T CA -0.316 61.694 62.100 -0.149 0.000 0.903 832 T CB 0.411 69.194 68.868 -0.142 0.000 1.177 832 T HN 0.348 nan 8.240 nan 0.000 0.511 833 K N 2.626 122.993 120.400 -0.055 0.000 2.213 833 K HA 0.466 4.783 4.320 -0.004 0.000 0.270 833 K C -0.507 176.161 176.600 0.112 0.000 1.002 833 K CA -0.280 56.015 56.287 0.012 0.000 0.868 833 K CB 2.327 34.851 32.500 0.039 0.000 1.093 833 K HN 0.533 nan 8.250 nan 0.000 0.454 834 E N 2.439 122.666 120.200 0.046 0.000 2.301 834 E HA 0.059 4.407 4.350 -0.004 0.000 0.275 834 E C -0.675 175.842 176.600 -0.139 0.000 1.030 834 E CA -0.530 55.866 56.400 -0.006 0.000 0.852 834 E CB 0.956 30.651 29.700 -0.008 0.000 1.060 834 E HN 0.282 nan 8.360 nan 0.000 0.401 835 K N 6.247 126.365 120.400 -0.470 0.000 2.378 835 K HA 0.182 4.499 4.320 -0.004 0.000 0.288 835 K C -2.061 174.321 176.600 -0.362 0.000 1.057 835 K CA -1.496 54.246 56.287 -0.908 0.000 0.971 835 K CB 0.555 32.300 32.500 -1.259 0.000 0.975 835 K HN 0.360 nan 8.250 nan 0.000 0.475 836 P HA 0.084 nan 4.420 nan 0.000 0.274 836 P C -0.930 176.433 177.300 0.105 0.000 1.237 836 P CA -0.354 62.712 63.100 -0.057 0.000 0.793 836 P CB 1.073 32.718 31.700 -0.092 0.000 0.977 837 T N 2.224 116.889 114.554 0.185 0.000 2.829 837 T HA 0.406 4.754 4.350 -0.004 0.000 0.280 837 T C -2.436 172.358 174.700 0.156 0.000 0.999 837 T CA -1.390 60.817 62.100 0.179 0.000 0.983 837 T CB 0.724 69.637 68.868 0.075 0.000 0.968 837 T HN 0.276 nan 8.240 nan 0.000 0.446 838 P HA 0.125 nan 4.420 nan 0.000 0.261 838 P C -2.207 175.013 177.300 -0.132 0.000 1.183 838 P CA -0.831 62.017 63.100 -0.421 0.000 0.761 838 P CB -0.237 31.218 31.700 -0.407 0.000 0.785 839 P HA 0.014 nan 4.420 nan 0.000 0.269 839 P C -0.811 176.597 177.300 0.179 0.000 1.209 839 P CA 0.173 63.315 63.100 0.070 0.000 0.776 839 P CB 0.635 32.359 31.700 0.040 0.000 0.876 840 V N 3.905 123.915 119.914 0.160 0.000 2.333 840 V HA 0.157 4.275 4.120 -0.004 0.000 0.274 840 V C 0.989 177.060 176.094 -0.039 0.000 1.028 840 V CA -0.742 61.598 62.300 0.068 0.000 0.851 840 V CB 0.591 32.427 31.823 0.023 0.000 1.000 840 V HN 0.576 nan 8.190 nan 0.000 0.456 841 K N 8.003 128.160 120.400 -0.405 0.000 2.511 841 K HA 0.103 4.421 4.320 -0.004 0.000 0.280 841 K C -1.923 174.491 176.600 -0.309 0.000 1.008 841 K CA -0.824 54.908 56.287 -0.925 0.000 1.050 841 K CB 0.630 32.477 32.500 -1.088 0.000 0.889 841 K HN 0.452 nan 8.250 nan 0.000 0.484 842 P HA -0.014 nan 4.420 nan 0.000 0.272 842 P C -0.730 176.702 177.300 0.220 0.000 1.240 842 P CA -0.323 62.821 63.100 0.073 0.000 0.791 842 P CB 0.842 32.603 31.700 0.102 0.000 0.978 843 T N -0.021 114.624 114.554 0.151 0.000 2.743 843 T HA 0.516 4.863 4.350 -0.004 0.000 0.292 843 T C 0.123 174.606 174.700 -0.361 0.000 0.972 843 T CA -0.574 61.506 62.100 -0.033 0.000 0.967 843 T CB -0.499 68.338 68.868 -0.052 0.000 0.926 843 T HN 0.523 nan 8.240 nan 0.000 0.459 844 A N 7.608 129.923 122.820 -0.843 0.000 2.565 844 A HA 0.426 4.743 4.320 -0.004 0.000 0.237 844 A C -1.748 175.508 177.584 -0.548 0.000 1.053 844 A CA -0.872 50.342 52.037 -1.373 0.000 0.755 844 A CB -0.297 18.177 19.000 -0.876 0.000 0.980 844 A HN 0.782 nan 8.150 nan 0.000 0.506 845 P HA 0.188 nan 4.420 nan 0.000 0.275 845 P C -0.053 177.272 177.300 0.042 0.000 1.227 845 P CA -0.021 63.024 63.100 -0.093 0.000 0.781 845 P CB 0.568 32.245 31.700 -0.037 0.000 0.906 846 T N 0.407 114.979 114.554 0.031 0.000 2.814 846 T HA 0.148 4.496 4.350 -0.004 0.000 0.297 846 T C 0.420 175.071 174.700 -0.081 0.000 0.956 846 T CA -0.880 61.209 62.100 -0.019 0.000 1.123 846 T CB 0.447 69.278 68.868 -0.061 0.000 0.902 846 T HN 0.229 nan 8.240 nan 0.000 0.528 847 K N 3.847 124.102 120.400 -0.242 0.000 2.412 847 K HA 0.198 4.516 4.320 -0.004 0.000 0.281 847 K C -2.269 173.973 176.600 -0.597 0.000 1.027 847 K CA -1.523 54.332 56.287 -0.720 0.000 0.989 847 K CB 0.197 32.399 32.500 -0.497 0.000 0.935 847 K HN 0.477 nan 8.250 nan 0.000 0.475 848 P HA 0.023 nan 4.420 nan 0.000 0.269 848 P C -0.730 176.103 177.300 -0.778 0.000 1.215 848 P CA -0.083 62.611 63.100 -0.677 0.000 0.780 848 P CB 0.527 31.789 31.700 -0.731 0.000 0.898 849 T N 2.809 117.065 114.554 -0.498 0.000 3.016 849 T HA 0.296 4.643 4.350 -0.004 0.000 0.335 849 T C -0.538 174.007 174.700 -0.258 0.000 1.176 849 T CA -0.535 61.361 62.100 -0.341 0.000 0.987 849 T CB -1.031 67.729 68.868 -0.179 0.000 1.073 849 T HN 0.056 nan 8.240 nan 0.000 0.547 850 Y N 2.985 123.248 120.300 -0.061 0.000 2.511 850 Y HA 0.215 4.762 4.550 -0.004 0.000 0.332 850 Y C 1.312 177.194 175.900 -0.030 0.000 1.177 850 Y CA -0.673 57.402 58.100 -0.042 0.000 1.422 850 Y CB 0.292 38.728 38.460 -0.040 0.000 1.271 850 Y HN 0.583 nan 8.280 nan 0.000 0.550 851 E N 0.693 120.987 120.200 0.157 0.000 2.392 851 E HA 0.245 4.593 4.350 -0.004 0.000 0.256 851 E C -0.285 176.354 176.600 0.065 0.000 1.145 851 E CA -0.275 56.171 56.400 0.077 0.000 0.929 851 E CB 0.522 30.255 29.700 0.055 0.000 0.998 851 E HN 0.613 nan 8.360 nan 0.000 0.442 852 T N -1.067 113.509 114.554 0.037 0.000 2.807 852 T HA 0.302 4.650 4.350 -0.004 0.000 0.279 852 T C -0.183 174.525 174.700 0.013 0.000 0.993 852 T CA -1.029 61.086 62.100 0.025 0.000 0.970 852 T CB 1.136 70.017 68.868 0.021 0.000 0.950 852 T HN 0.283 nan 8.240 nan 0.000 0.441 853 E N 1.982 122.186 120.200 0.006 0.000 2.390 853 E HA 0.244 4.592 4.350 -0.004 0.000 0.261 853 E C -0.101 176.500 176.600 0.002 0.000 1.076 853 E CA -0.468 55.933 56.400 0.002 0.000 0.905 853 E CB 0.866 30.564 29.700 -0.004 0.000 0.984 853 E HN 0.512 nan 8.360 nan 0.000 0.427 854 K N 2.596 122.997 120.400 0.001 0.000 2.164 854 K HA 0.351 4.669 4.320 -0.004 0.000 0.258 854 K C -2.259 174.341 176.600 -0.000 0.000 0.951 854 K CA -1.880 54.407 56.287 0.001 0.000 0.844 854 K CB 1.350 33.851 32.500 0.001 0.000 1.099 854 K HN 0.365 nan 8.250 nan 0.000 0.435 855 P HA 0.157 nan 4.420 nan 0.000 0.277 855 P C -0.543 176.757 177.300 -0.000 0.000 1.240 855 P CA -0.375 62.725 63.100 -0.000 0.000 0.798 855 P CB 0.776 32.476 31.700 0.000 0.000 0.979 856 L N 1.777 122.999 121.223 -0.001 0.000 2.436 856 L HA 0.275 4.612 4.340 -0.004 0.000 0.265 856 L C 1.199 178.070 176.870 0.000 0.000 1.168 856 L CA -0.610 54.230 54.840 -0.001 0.000 0.815 856 L CB 0.086 42.145 42.059 -0.001 0.000 1.109 856 L HN 0.242 nan 8.230 nan 0.000 0.462 857 K N 2.428 122.828 120.400 -0.000 0.000 2.144 857 K HA 0.394 4.711 4.320 -0.004 0.000 0.270 857 K C -2.243 174.359 176.600 0.003 0.000 1.005 857 K CA -1.697 54.591 56.287 0.002 0.000 0.932 857 K CB 0.815 33.315 32.500 0.001 0.000 1.021 857 K HN 0.333 nan 8.250 nan 0.000 0.462 858 P HA 0.132 nan 4.420 nan 0.000 0.278 858 P C -0.596 176.713 177.300 0.015 0.000 1.238 858 P CA -0.404 62.702 63.100 0.010 0.000 0.794 858 P CB 0.778 32.485 31.700 0.011 0.000 0.955 859 A N 5.234 128.065 122.820 0.019 0.000 2.492 859 A HA 0.306 4.624 4.320 -0.004 0.000 0.236 859 A C -1.577 176.038 177.584 0.052 0.000 1.078 859 A CA -0.731 51.322 52.037 0.027 0.000 0.773 859 A CB -1.440 17.582 19.000 0.036 0.000 1.023 859 A HN 0.513 nan 8.150 nan 0.000 0.504 860 P HA 0.287 nan 4.420 nan 0.000 0.274 860 P C -0.424 176.990 177.300 0.190 0.000 1.231 860 P CA -0.291 62.881 63.100 0.120 0.000 0.790 860 P CB 0.579 32.357 31.700 0.130 0.000 0.951 861 V N 1.510 121.489 119.914 0.108 0.000 2.843 861 V HA 0.202 4.320 4.120 -0.004 0.000 0.305 861 V C 1.134 177.192 176.094 -0.060 0.000 1.065 861 V CA -0.247 62.072 62.300 0.032 0.000 1.116 861 V CB 0.019 31.828 31.823 -0.023 0.000 0.968 861 V HN 0.776 nan 8.190 nan 0.000 0.487 862 A N 6.010 128.707 122.820 -0.206 0.000 2.401 862 A HA 0.584 4.901 4.320 -0.004 0.000 0.259 862 A C -2.061 175.177 177.584 -0.576 0.000 1.103 862 A CA -1.144 50.528 52.037 -0.607 0.000 0.789 862 A CB -0.352 18.428 19.000 -0.366 0.000 1.035 862 A HN 0.768 nan 8.150 nan 0.000 0.491 863 P HA 0.124 nan 4.420 nan 0.000 0.271 863 P C -0.614 176.244 177.300 -0.735 0.000 1.218 863 P CA -0.219 62.441 63.100 -0.734 0.000 0.780 863 P CB 0.449 31.576 31.700 -0.955 0.000 0.901 864 N N 2.367 120.773 118.700 -0.491 0.000 2.678 864 N HA 0.139 4.877 4.740 -0.004 0.000 0.231 864 N C -0.521 174.828 175.510 -0.269 0.000 1.038 864 N CA -0.240 52.622 53.050 -0.312 0.000 0.932 864 N CB -0.031 38.356 38.487 -0.167 0.000 1.176 864 N HN 0.350 nan 8.380 nan 0.000 0.511 865 Y N 0.742 121.007 120.300 -0.058 0.000 2.578 865 Y HA -0.046 4.502 4.550 -0.004 0.000 0.339 865 Y C 1.426 177.310 175.900 -0.027 0.000 1.231 865 Y CA -0.010 58.067 58.100 -0.039 0.000 1.461 865 Y CB 0.485 38.924 38.460 -0.034 0.000 1.323 865 Y HN 0.375 nan 8.280 nan 0.000 0.590 866 E N 2.886 123.181 120.200 0.158 0.000 2.313 866 E HA 0.117 4.465 4.350 -0.004 0.000 0.276 866 E C -0.512 176.130 176.600 0.070 0.000 1.031 866 E CA -0.822 55.625 56.400 0.079 0.000 0.857 866 E CB 0.630 30.361 29.700 0.052 0.000 1.040 866 E HN 0.533 nan 8.360 nan 0.000 0.408 867 K N 3.474 123.903 120.400 0.049 0.000 2.448 867 K HA -0.013 4.304 4.320 -0.004 0.000 0.278 867 K C -0.535 176.085 176.600 0.033 0.000 1.009 867 K CA 0.192 56.503 56.287 0.041 0.000 0.995 867 K CB 0.541 33.062 32.500 0.035 0.000 0.917 867 K HN 0.514 nan 8.250 nan 0.000 0.481 868 E N 4.440 124.660 120.200 0.033 0.000 2.319 868 E HA 0.217 4.565 4.350 -0.004 0.000 0.268 868 E C -2.068 174.572 176.600 0.066 0.000 1.050 868 E CA -1.946 54.473 56.400 0.031 0.000 0.878 868 E CB 0.763 30.480 29.700 0.028 0.000 1.066 868 E HN 0.553 nan 8.360 nan 0.000 0.406 869 P HA 0.049 nan 4.420 nan 0.000 0.274 869 P C -0.683 176.788 177.300 0.286 0.000 1.237 869 P CA -0.340 62.861 63.100 0.168 0.000 0.793 869 P CB 0.671 32.474 31.700 0.173 0.000 0.977 870 T N 2.766 117.430 114.554 0.184 0.000 2.845 870 T HA 0.344 4.692 4.350 -0.004 0.000 0.288 870 T C -2.163 172.463 174.700 -0.123 0.000 0.980 870 T CA -1.009 61.136 62.100 0.074 0.000 1.071 870 T CB 0.050 68.931 68.868 0.021 0.000 0.941 870 T HN 0.326 nan 8.240 nan 0.000 0.487 871 P HA 0.194 nan 4.420 nan 0.000 0.269 871 P C -2.133 174.927 177.300 -0.401 0.000 1.209 871 P CA -1.045 61.526 63.100 -0.882 0.000 0.776 871 P CB -0.151 31.223 31.700 -0.543 0.000 0.876 872 P HA 0.175 nan 4.420 nan 0.000 0.274 872 P C -0.892 176.471 177.300 0.105 0.000 1.256 872 P CA -0.023 63.029 63.100 -0.079 0.000 0.795 872 P CB 0.735 32.369 31.700 -0.110 0.000 1.038 873 T N 0.862 115.502 114.554 0.144 0.000 2.861 873 T HA 0.343 4.691 4.350 -0.004 0.000 0.287 873 T C 0.445 175.168 174.700 0.039 0.000 1.003 873 T CA -0.649 61.500 62.100 0.082 0.000 0.977 873 T CB 1.446 70.317 68.868 0.005 0.000 0.996 873 T HN 0.268 nan 8.240 nan 0.000 0.448 874 R N 0.000 120.360 120.500 -0.233 0.000 2.786 874 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 874 R CA 0.000 55.900 56.100 -0.334 0.000 0.921 874 R CB 0.000 29.988 30.300 -0.520 0.000 0.687 874 R HN 0.000 nan 8.270 nan 0.000 0.535