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_A DATA FIRST_RESID 386 DATA SEQUENCE AANEADYQAK LTAYQTELAR VQKANADAKA AYEAAVAANN AANAALTAEN DATA SEQUENCE TAIKKRNADA KADYEAKLAK YQADLAKYQK DLADYPVKLK AYEDEQTSIK DATA SEQUENCE AALAELEKHK NEDGNLTEPS AQNLVYDLEP NANLSLTTDG KFLKASAVDD DATA SEQUENCE AFSKSTSKAK YDQKILQLDD LDITNLEQSN DVASSMELYG NFGDKAGWST DATA SEQUENCE TVSNNSQVKW GSVLLERGQS ATATYTNLQN SYYNGKKISK IVYKYTVDPK DATA SEQUENCE SKFQGQKVWL GIFTDPTLGV FASAYTGQVE KNTSIFIKNE FTFYDEDGKP DATA SEQUENCE INFDNALLSV ASLNREHNSI EMAKDYSGKF VKISGSSIGE KNGMIYATDT DATA SEQUENCE LNFKQGEGGS RWTMYKNSQA GSGWDSSDAP NSWYGAGAIK MSGPNNYVTV DATA SEQUENCE GATSATNVMP VSDMPVVPGK DNTDGKKPNI WYSLNGKIRA VNVPKVTKEK DATA SEQUENCE PTPPVKPTAP TKPTYETEKP LKPAPVAPNY EKEPTPPTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 386 A HA 0.000 nan 4.320 nan 0.000 0.244 386 A C 0.000 177.600 177.584 0.026 0.000 1.274 386 A CA 0.000 52.049 52.037 0.019 0.000 0.836 386 A CB 0.000 19.009 19.000 0.016 0.000 0.831 387 A N 1.178 124.011 122.820 0.021 0.000 1.883 387 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 387 A C 1.762 179.366 177.584 0.035 0.000 1.186 387 A CA 2.122 54.173 52.037 0.024 0.000 0.624 387 A CB -0.749 18.261 19.000 0.017 0.000 0.822 387 A HN 0.566 nan 8.150 nan 0.000 0.444 388 N N -0.417 118.303 118.700 0.033 0.000 2.084 388 N HA -0.177 4.560 4.740 -0.004 0.000 0.190 388 N C 1.779 177.340 175.510 0.084 0.000 1.030 388 N CA 1.657 54.734 53.050 0.045 0.000 0.849 388 N CB -0.395 38.105 38.487 0.021 0.000 1.012 388 N HN 0.625 nan 8.380 nan 0.000 0.423 389 E N 1.449 121.694 120.200 0.075 0.000 2.058 389 E HA -0.097 4.251 4.350 -0.004 0.000 0.194 389 E C 1.798 178.482 176.600 0.142 0.000 0.997 389 E CA 1.585 58.060 56.400 0.125 0.000 0.801 389 E CB -0.448 29.300 29.700 0.080 0.000 0.746 389 E HN 0.312 nan 8.360 nan 0.000 0.450 390 A N 0.388 123.256 122.820 0.081 0.000 1.902 390 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 390 A C 2.143 179.758 177.584 0.052 0.000 1.181 390 A CA 2.045 54.115 52.037 0.055 0.000 0.623 390 A CB -1.016 18.005 19.000 0.035 0.000 0.818 390 A HN 0.463 nan 8.150 nan 0.000 0.443 391 D N -1.924 118.516 120.400 0.067 0.000 2.097 391 D HA -0.233 4.405 4.640 -0.004 0.000 0.195 391 D C 1.785 178.133 176.300 0.080 0.000 0.989 391 D CA 1.702 55.739 54.000 0.061 0.000 0.827 391 D CB -0.320 40.518 40.800 0.064 0.000 0.966 391 D HN 0.486 nan 8.370 nan 0.000 0.456 392 Y N 0.899 121.201 120.300 0.004 0.000 2.097 392 Y HA -0.226 4.322 4.550 -0.004 0.000 0.282 392 Y C 2.168 178.074 175.900 0.011 0.000 1.152 392 Y CA 1.837 59.939 58.100 0.002 0.000 1.136 392 Y CB -0.589 37.870 38.460 -0.003 0.000 0.975 392 Y HN 0.005 nan 8.280 nan 0.000 0.498 393 Q N 0.281 119.976 119.800 -0.175 0.000 2.135 393 Q HA -0.170 4.168 4.340 -0.004 0.000 0.204 393 Q C 2.538 178.431 176.000 -0.178 0.000 0.981 393 Q CA 1.525 57.182 55.803 -0.244 0.000 0.856 393 Q CB -0.901 27.803 28.738 -0.056 0.000 0.902 393 Q HN 0.658 nan 8.270 nan 0.000 0.425 394 A N 1.214 123.977 122.820 -0.095 0.000 1.898 394 A HA -0.163 4.154 4.320 -0.004 0.000 0.216 394 A C 2.062 179.605 177.584 -0.068 0.000 1.181 394 A CA 1.361 53.363 52.037 -0.059 0.000 0.620 394 A CB -0.237 18.749 19.000 -0.022 0.000 0.819 394 A HN 0.256 nan 8.150 nan 0.000 0.442 395 K N -0.823 119.525 120.400 -0.087 0.000 2.097 395 K HA -0.051 4.267 4.320 -0.004 0.000 0.205 395 K C 1.892 178.441 176.600 -0.084 0.000 1.050 395 K CA 1.138 57.389 56.287 -0.060 0.000 0.938 395 K CB -0.353 32.130 32.500 -0.028 0.000 0.718 395 K HN 0.383 nan 8.250 nan 0.000 0.442 396 L N 1.608 122.683 121.223 -0.246 0.000 2.017 396 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 396 L C 2.045 178.901 176.870 -0.024 0.000 1.073 396 L CA 1.968 56.687 54.840 -0.202 0.000 0.745 396 L CB -0.870 40.910 42.059 -0.466 0.000 0.894 396 L HN 0.082 nan 8.230 nan 0.000 0.432 397 T N 0.023 114.536 114.554 -0.069 0.000 2.684 397 T HA -0.212 4.135 4.350 -0.004 0.000 0.267 397 T C 1.907 176.595 174.700 -0.020 0.000 1.036 397 T CA 1.540 63.617 62.100 -0.039 0.000 1.148 397 T CB -0.639 68.202 68.868 -0.044 0.000 0.863 397 T HN 0.550 nan 8.240 nan 0.000 0.436 398 A N 0.645 123.462 122.820 -0.004 0.000 1.908 398 A HA -0.125 4.192 4.320 -0.004 0.000 0.218 398 A C 2.096 179.701 177.584 0.034 0.000 1.181 398 A CA 1.842 53.885 52.037 0.010 0.000 0.627 398 A CB -1.005 18.006 19.000 0.019 0.000 0.818 398 A HN 0.640 nan 8.150 nan 0.000 0.445 399 Y N 0.669 120.940 120.300 -0.048 0.000 2.114 399 Y HA -0.242 4.306 4.550 -0.004 0.000 0.284 399 Y C 2.433 178.314 175.900 -0.031 0.000 1.143 399 Y CA 2.234 60.313 58.100 -0.035 0.000 1.135 399 Y CB -0.770 37.666 38.460 -0.039 0.000 0.980 399 Y HN 0.447 nan 8.280 nan 0.000 0.499 400 Q N -0.535 119.072 119.800 -0.322 0.000 2.096 400 Q HA -0.189 4.149 4.340 -0.004 0.000 0.204 400 Q C 2.141 177.979 176.000 -0.271 0.000 0.982 400 Q CA 2.383 57.951 55.803 -0.391 0.000 0.850 400 Q CB -0.394 28.256 28.738 -0.145 0.000 0.901 400 Q HN 0.479 nan 8.270 nan 0.000 0.422 401 T N 0.628 115.087 114.554 -0.158 0.000 2.777 401 T HA -0.170 4.177 4.350 -0.004 0.000 0.266 401 T C 1.691 176.322 174.700 -0.115 0.000 1.040 401 T CA 1.532 63.566 62.100 -0.109 0.000 1.141 401 T CB -0.160 68.670 68.868 -0.063 0.000 0.868 401 T HN 0.294 nan 8.240 nan 0.000 0.444 402 E N 1.341 121.471 120.200 -0.117 0.000 2.051 402 E HA -0.051 4.297 4.350 -0.004 0.000 0.192 402 E C 2.065 178.589 176.600 -0.127 0.000 0.991 402 E CA 0.905 57.252 56.400 -0.088 0.000 0.799 402 E CB -0.693 28.984 29.700 -0.039 0.000 0.748 402 E HN 0.442 nan 8.360 nan 0.000 0.449 403 L N -0.217 120.855 121.223 -0.251 0.000 2.043 403 L HA -0.221 4.116 4.340 -0.004 0.000 0.212 403 L C 2.303 179.074 176.870 -0.165 0.000 1.075 403 L CA 1.732 56.414 54.840 -0.263 0.000 0.752 403 L CB -0.502 41.236 42.059 -0.536 0.000 0.891 403 L HN 0.334 nan 8.230 nan 0.000 0.432 404 A N -0.244 122.479 122.820 -0.161 0.000 1.933 404 A HA -0.264 4.054 4.320 -0.004 0.000 0.218 404 A C 2.402 179.943 177.584 -0.072 0.000 1.175 404 A CA 1.751 53.724 52.037 -0.105 0.000 0.628 404 A CB -0.618 18.325 19.000 -0.095 0.000 0.814 404 A HN 0.510 nan 8.150 nan 0.000 0.444 405 R N -0.252 120.209 120.500 -0.065 0.000 2.070 405 R HA -0.103 4.235 4.340 -0.004 0.000 0.233 405 R C 1.963 178.246 176.300 -0.029 0.000 1.137 405 R CA 1.898 57.975 56.100 -0.039 0.000 0.945 405 R CB -0.500 29.781 30.300 -0.032 0.000 0.845 405 R HN 0.293 nan 8.270 nan 0.000 0.430 406 V N 1.551 121.446 119.914 -0.032 0.000 2.392 406 V HA -0.288 3.830 4.120 -0.004 0.000 0.249 406 V C 2.391 178.473 176.094 -0.020 0.000 1.059 406 V CA 2.017 64.308 62.300 -0.014 0.000 1.051 406 V CB -0.568 31.248 31.823 -0.012 0.000 0.658 406 V HN 0.471 nan 8.190 nan 0.000 0.455 407 Q N -0.158 119.616 119.800 -0.043 0.000 2.046 407 Q HA -0.221 4.117 4.340 -0.004 0.000 0.200 407 Q C 2.401 178.373 176.000 -0.047 0.000 0.975 407 Q CA 1.601 57.370 55.803 -0.057 0.000 0.836 407 Q CB -0.254 28.445 28.738 -0.066 0.000 0.896 407 Q HN 0.593 nan 8.270 nan 0.000 0.428 408 K N 0.699 121.079 120.400 -0.034 0.000 2.147 408 K HA -0.127 4.191 4.320 -0.004 0.000 0.205 408 K C 2.030 178.628 176.600 -0.002 0.000 1.049 408 K CA 1.011 57.285 56.287 -0.021 0.000 0.936 408 K CB -0.089 32.399 32.500 -0.019 0.000 0.722 408 K HN 0.162 nan 8.250 nan 0.000 0.446 409 A N 1.739 124.563 122.820 0.006 0.000 1.877 409 A HA -0.184 4.133 4.320 -0.004 0.000 0.216 409 A C 1.786 179.411 177.584 0.069 0.000 1.186 409 A CA 1.727 53.784 52.037 0.033 0.000 0.620 409 A CB -0.599 18.421 19.000 0.034 0.000 0.822 409 A HN 0.393 nan 8.150 nan 0.000 0.443 410 N N 0.448 119.181 118.700 0.055 0.000 2.188 410 N HA -0.081 4.657 4.740 -0.004 0.000 0.184 410 N C 1.912 177.422 175.510 -0.000 0.000 1.018 410 N CA 1.441 54.535 53.050 0.074 0.000 0.858 410 N CB -0.586 37.818 38.487 -0.138 0.000 0.989 410 N HN 0.471 nan 8.380 nan 0.000 0.426 411 A N 1.665 124.460 122.820 -0.041 0.000 1.908 411 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 411 A C 1.831 179.437 177.584 0.037 0.000 1.181 411 A CA 1.594 53.613 52.037 -0.029 0.000 0.627 411 A CB -0.403 18.578 19.000 -0.031 0.000 0.818 411 A HN 0.142 nan 8.150 nan 0.000 0.445 412 D N -0.086 120.344 120.400 0.049 0.000 2.144 412 D HA -0.026 4.612 4.640 -0.004 0.000 0.200 412 D C 2.223 178.586 176.300 0.105 0.000 0.978 412 D CA 1.343 55.380 54.000 0.062 0.000 0.833 412 D CB -0.299 40.528 40.800 0.046 0.000 0.961 412 D HN 0.441 nan 8.370 nan 0.000 0.470 413 A N 1.200 124.115 122.820 0.158 0.000 1.898 413 A HA -0.194 4.124 4.320 -0.004 0.000 0.216 413 A C 2.114 179.873 177.584 0.292 0.000 1.181 413 A CA 1.616 53.784 52.037 0.219 0.000 0.620 413 A CB -0.389 18.799 19.000 0.312 0.000 0.819 413 A HN 0.149 nan 8.150 nan 0.000 0.442 414 K N -0.274 120.327 120.400 0.335 0.000 2.057 414 K HA -0.011 4.307 4.320 -0.004 0.000 0.206 414 K C 2.125 178.866 176.600 0.235 0.000 1.050 414 K CA 1.129 57.615 56.287 0.331 0.000 0.935 414 K CB -0.344 32.255 32.500 0.166 0.000 0.715 414 K HN 0.322 nan 8.250 nan 0.000 0.439 415 A N 1.157 124.063 122.820 0.143 0.000 1.908 415 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 415 A C 2.335 179.974 177.584 0.092 0.000 1.181 415 A CA 2.028 54.121 52.037 0.094 0.000 0.627 415 A CB -0.870 18.166 19.000 0.060 0.000 0.818 415 A HN 0.505 nan 8.150 nan 0.000 0.445 416 A N -1.569 121.318 122.820 0.111 0.000 1.898 416 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 416 A C 2.145 179.794 177.584 0.108 0.000 1.181 416 A CA 1.616 53.708 52.037 0.090 0.000 0.620 416 A CB -0.848 18.204 19.000 0.087 0.000 0.819 416 A HN 0.747 nan 8.150 nan 0.000 0.442 417 Y N 1.222 121.546 120.300 0.041 0.000 2.128 417 Y HA -0.236 4.312 4.550 -0.004 0.000 0.284 417 Y C 2.207 178.126 175.900 0.031 0.000 1.154 417 Y CA 2.261 60.380 58.100 0.031 0.000 1.149 417 Y CB -0.433 38.058 38.460 0.052 0.000 0.976 417 Y HN 0.499 nan 8.280 nan 0.000 0.505 418 E N 0.021 120.198 120.200 -0.040 0.000 2.085 418 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 418 E C 2.378 178.895 176.600 -0.138 0.000 0.994 418 E CA 1.051 57.368 56.400 -0.137 0.000 0.801 418 E CB -0.388 29.317 29.700 0.008 0.000 0.743 418 E HN 0.587 nan 8.360 nan 0.000 0.453 419 A N 1.550 124.331 122.820 -0.066 0.000 1.933 419 A HA -0.070 4.247 4.320 -0.004 0.000 0.218 419 A C 2.399 179.935 177.584 -0.079 0.000 1.175 419 A CA 1.573 53.579 52.037 -0.053 0.000 0.628 419 A CB -0.518 18.473 19.000 -0.016 0.000 0.814 419 A HN 0.287 nan 8.150 nan 0.000 0.444 420 A N -0.521 122.237 122.820 -0.103 0.000 1.898 420 A HA 0.028 4.346 4.320 -0.004 0.000 0.216 420 A C 2.184 179.673 177.584 -0.158 0.000 1.181 420 A CA 1.687 53.662 52.037 -0.104 0.000 0.620 420 A CB -0.845 18.110 19.000 -0.075 0.000 0.819 420 A HN 0.388 nan 8.150 nan 0.000 0.442 421 V N -0.079 119.665 119.914 -0.283 0.000 2.407 421 V HA -0.233 3.884 4.120 -0.004 0.000 0.248 421 V C 3.014 179.019 176.094 -0.147 0.000 1.055 421 V CA 1.811 63.948 62.300 -0.271 0.000 1.049 421 V CB -1.261 30.315 31.823 -0.411 0.000 0.662 421 V HN 0.608 nan 8.190 nan 0.000 0.455 422 A N 0.196 122.943 122.820 -0.122 0.000 1.877 422 A HA -0.111 4.206 4.320 -0.004 0.000 0.216 422 A C 2.449 179.999 177.584 -0.056 0.000 1.186 422 A CA 2.140 54.133 52.037 -0.073 0.000 0.620 422 A CB -0.841 18.124 19.000 -0.057 0.000 0.822 422 A HN 0.556 nan 8.150 nan 0.000 0.443 423 A N 0.330 123.117 122.820 -0.055 0.000 1.877 423 A HA -0.229 4.089 4.320 -0.004 0.000 0.216 423 A C 2.096 179.658 177.584 -0.037 0.000 1.186 423 A CA 1.852 53.866 52.037 -0.039 0.000 0.620 423 A CB -0.749 18.230 19.000 -0.034 0.000 0.822 423 A HN 0.652 nan 8.150 nan 0.000 0.443 424 N N 0.514 119.185 118.700 -0.048 0.000 2.104 424 N HA -0.190 4.547 4.740 -0.004 0.000 0.190 424 N C 1.472 176.962 175.510 -0.034 0.000 1.024 424 N CA 1.947 54.973 53.050 -0.040 0.000 0.853 424 N CB -0.541 37.916 38.487 -0.049 0.000 1.008 424 N HN 0.715 nan 8.380 nan 0.000 0.424 425 N N 0.179 118.855 118.700 -0.041 0.000 2.142 425 N HA -0.057 4.681 4.740 -0.004 0.000 0.186 425 N C 1.880 177.377 175.510 -0.023 0.000 1.023 425 N CA 1.036 54.067 53.050 -0.031 0.000 0.852 425 N CB -0.140 38.326 38.487 -0.036 0.000 0.998 425 N HN 0.283 nan 8.380 nan 0.000 0.424 426 A N 1.313 124.119 122.820 -0.024 0.000 1.933 426 A HA 0.009 4.327 4.320 -0.004 0.000 0.218 426 A C 2.336 179.911 177.584 -0.015 0.000 1.175 426 A CA 1.581 53.607 52.037 -0.018 0.000 0.628 426 A CB -0.705 18.284 19.000 -0.019 0.000 0.814 426 A HN 0.342 nan 8.150 nan 0.000 0.444 427 A N 0.356 123.166 122.820 -0.016 0.000 1.877 427 A HA -0.183 4.134 4.320 -0.004 0.000 0.216 427 A C 1.967 179.544 177.584 -0.011 0.000 1.186 427 A CA 1.712 53.742 52.037 -0.013 0.000 0.620 427 A CB -0.573 18.418 19.000 -0.014 0.000 0.822 427 A HN 0.550 nan 8.150 nan 0.000 0.443 428 N N 0.430 119.123 118.700 -0.012 0.000 2.142 428 N HA -0.080 4.658 4.740 -0.004 0.000 0.186 428 N C 1.968 177.473 175.510 -0.008 0.000 1.023 428 N CA 1.491 54.535 53.050 -0.009 0.000 0.852 428 N CB -0.635 37.846 38.487 -0.010 0.000 0.998 428 N HN 0.446 nan 8.380 nan 0.000 0.424 429 A N 1.236 124.051 122.820 -0.009 0.000 1.892 429 A HA -0.077 4.241 4.320 -0.004 0.000 0.218 429 A C 2.363 179.943 177.584 -0.006 0.000 1.188 429 A CA 2.222 54.254 52.037 -0.007 0.000 0.631 429 A CB -0.854 18.141 19.000 -0.009 0.000 0.822 429 A HN 0.341 nan 8.150 nan 0.000 0.447 430 A N -1.285 121.532 122.820 -0.006 0.000 1.968 430 A HA 0.092 4.409 4.320 -0.004 0.000 0.217 430 A C 2.058 179.640 177.584 -0.004 0.000 1.169 430 A CA 1.523 53.557 52.037 -0.005 0.000 0.638 430 A CB -0.456 18.541 19.000 -0.005 0.000 0.812 430 A HN 0.459 nan 8.150 nan 0.000 0.446 431 L N -0.296 120.924 121.223 -0.005 0.000 2.093 431 L HA -0.079 4.258 4.340 -0.004 0.000 0.208 431 L C 2.573 179.442 176.870 -0.003 0.000 1.085 431 L CA 2.372 57.210 54.840 -0.004 0.000 0.755 431 L CB -0.770 41.286 42.059 -0.005 0.000 0.904 431 L HN 0.383 nan 8.230 nan 0.000 0.435 432 T N -0.760 113.792 114.554 -0.003 0.000 2.701 432 T HA -0.132 4.215 4.350 -0.004 0.000 0.263 432 T C 1.903 176.602 174.700 -0.002 0.000 1.040 432 T CA 1.272 63.370 62.100 -0.003 0.000 1.147 432 T CB -0.469 68.398 68.868 -0.003 0.000 0.865 432 T HN 0.432 nan 8.240 nan 0.000 0.426 433 A N 1.319 124.138 122.820 -0.002 0.000 1.940 433 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 433 A C 2.212 179.796 177.584 0.001 0.000 1.176 433 A CA 1.953 53.990 52.037 -0.000 0.000 0.631 433 A CB -0.548 18.452 19.000 -0.001 0.000 0.814 433 A HN 0.438 nan 8.150 nan 0.000 0.446 434 E N 0.674 120.874 120.200 0.000 0.000 2.072 434 E HA -0.122 4.225 4.350 -0.004 0.000 0.190 434 E C 1.801 178.402 176.600 0.002 0.000 0.982 434 E CA 1.414 57.815 56.400 0.001 0.000 0.803 434 E CB -0.290 29.410 29.700 0.001 0.000 0.755 434 E HN 0.557 nan 8.360 nan 0.000 0.453 435 N N -0.413 118.287 118.700 0.001 0.000 2.166 435 N HA -0.103 4.635 4.740 -0.004 0.000 0.186 435 N C 1.648 177.159 175.510 0.000 0.000 1.019 435 N CA 1.677 54.727 53.050 -0.000 0.000 0.856 435 N CB -0.487 37.999 38.487 -0.002 0.000 0.993 435 N HN 0.209 nan 8.380 nan 0.000 0.426 436 T N 1.065 115.620 114.554 0.001 0.000 2.777 436 T HA -0.023 4.325 4.350 -0.004 0.000 0.266 436 T C 2.007 176.710 174.700 0.005 0.000 1.040 436 T CA 1.281 63.382 62.100 0.002 0.000 1.141 436 T CB -0.272 68.597 68.868 0.001 0.000 0.868 436 T HN 0.318 nan 8.240 nan 0.000 0.444 437 A N 1.389 124.213 122.820 0.006 0.000 1.858 437 A HA -0.046 4.272 4.320 -0.004 0.000 0.216 437 A C 2.285 179.877 177.584 0.013 0.000 1.190 437 A CA 1.324 53.367 52.037 0.009 0.000 0.617 437 A CB -0.912 18.092 19.000 0.008 0.000 0.827 437 A HN 0.509 nan 8.150 nan 0.000 0.443 438 I N -0.516 120.061 120.570 0.012 0.000 2.248 438 I HA -0.322 3.846 4.170 -0.004 0.000 0.248 438 I C 2.590 178.719 176.117 0.020 0.000 1.107 438 I CA 2.011 63.322 61.300 0.018 0.000 1.373 438 I CB -0.264 37.744 38.000 0.013 0.000 1.055 438 I HN 0.405 nan 8.210 nan 0.000 0.418 439 K N 1.197 121.603 120.400 0.009 0.000 2.097 439 K HA -0.243 4.075 4.320 -0.004 0.000 0.206 439 K C 2.228 178.835 176.600 0.013 0.000 1.049 439 K CA 1.459 57.748 56.287 0.003 0.000 0.933 439 K CB -0.001 32.497 32.500 -0.004 0.000 0.717 439 K HN 0.164 nan 8.250 nan 0.000 0.442 440 K N 0.660 121.071 120.400 0.017 0.000 2.001 440 K HA -0.155 4.162 4.320 -0.004 0.000 0.208 440 K C 2.096 178.718 176.600 0.037 0.000 1.048 440 K CA 1.333 57.634 56.287 0.023 0.000 0.932 440 K CB 0.003 32.514 32.500 0.018 0.000 0.715 440 K HN 0.062 nan 8.250 nan 0.000 0.437 441 R N 0.608 121.132 120.500 0.039 0.000 2.096 441 R HA -0.116 4.222 4.340 -0.004 0.000 0.240 441 R C 2.170 178.523 176.300 0.089 0.000 1.139 441 R CA 1.821 57.951 56.100 0.051 0.000 0.952 441 R CB -0.517 29.808 30.300 0.042 0.000 0.854 441 R HN 0.330 nan 8.270 nan 0.000 0.436 442 N N 0.588 119.356 118.700 0.113 0.000 2.205 442 N HA -0.146 4.592 4.740 -0.004 0.000 0.186 442 N C 1.661 177.286 175.510 0.192 0.000 1.015 442 N CA 1.479 54.660 53.050 0.217 0.000 0.862 442 N CB -0.226 38.328 38.487 0.113 0.000 0.986 442 N HN 0.278 nan 8.380 nan 0.000 0.429 443 A N 1.558 124.433 122.820 0.093 0.000 1.873 443 A HA -0.121 4.197 4.320 -0.004 0.000 0.215 443 A C 1.874 179.516 177.584 0.096 0.000 1.186 443 A CA 1.346 53.428 52.037 0.076 0.000 0.616 443 A CB -0.308 18.716 19.000 0.040 0.000 0.823 443 A HN 0.126 nan 8.150 nan 0.000 0.442 444 D N 0.342 120.790 120.400 0.081 0.000 2.084 444 D HA -0.103 4.534 4.640 -0.004 0.000 0.194 444 D C 2.292 178.645 176.300 0.087 0.000 0.990 444 D CA 1.622 55.664 54.000 0.070 0.000 0.826 444 D CB -0.542 40.288 40.800 0.050 0.000 0.971 444 D HN 0.402 nan 8.370 nan 0.000 0.453 445 A N 1.314 124.189 122.820 0.092 0.000 1.917 445 A HA -0.258 4.060 4.320 -0.004 0.000 0.219 445 A C 2.109 179.764 177.584 0.117 0.000 1.182 445 A CA 2.077 54.152 52.037 0.062 0.000 0.633 445 A CB -0.576 18.422 19.000 -0.004 0.000 0.819 445 A HN 0.195 nan 8.150 nan 0.000 0.448 446 K N -0.496 120.042 120.400 0.229 0.000 2.026 446 K HA -0.069 4.249 4.320 -0.004 0.000 0.208 446 K C 2.199 178.935 176.600 0.226 0.000 1.048 446 K CA 1.240 57.703 56.287 0.295 0.000 0.929 446 K CB -0.351 32.331 32.500 0.303 0.000 0.713 446 K HN 0.365 nan 8.250 nan 0.000 0.439 447 A N 1.756 124.666 122.820 0.151 0.000 1.858 447 A HA -0.194 4.124 4.320 -0.004 0.000 0.216 447 A C 1.737 179.380 177.584 0.098 0.000 1.190 447 A CA 1.991 54.092 52.037 0.106 0.000 0.617 447 A CB -0.706 18.339 19.000 0.074 0.000 0.827 447 A HN 0.424 nan 8.150 nan 0.000 0.443 448 D N -1.601 118.857 120.400 0.096 0.000 2.149 448 D HA -0.182 4.456 4.640 -0.004 0.000 0.198 448 D C 1.657 178.018 176.300 0.102 0.000 0.990 448 D CA 1.655 55.702 54.000 0.079 0.000 0.839 448 D CB -0.380 40.460 40.800 0.066 0.000 0.948 448 D HN 0.607 nan 8.370 nan 0.000 0.460 449 Y N 1.996 122.297 120.300 0.002 0.000 2.163 449 Y HA -0.145 4.403 4.550 -0.004 0.000 0.288 449 Y C 2.048 177.954 175.900 0.010 0.000 1.136 449 Y CA 1.514 59.607 58.100 -0.011 0.000 1.147 449 Y CB -0.176 38.271 38.460 -0.022 0.000 0.987 449 Y HN -0.050 nan 8.280 nan 0.000 0.509 450 E N -0.232 119.964 120.200 -0.006 0.000 2.204 450 E HA -0.152 4.195 4.350 -0.004 0.000 0.195 450 E C 2.230 178.783 176.600 -0.078 0.000 0.990 450 E CA 0.743 57.093 56.400 -0.084 0.000 0.821 450 E CB -0.227 29.492 29.700 0.032 0.000 0.750 450 E HN 0.563 nan 8.360 nan 0.000 0.477 451 A N 1.590 124.389 122.820 -0.035 0.000 1.929 451 A HA -0.142 4.176 4.320 -0.004 0.000 0.216 451 A C 1.911 179.473 177.584 -0.037 0.000 1.176 451 A CA 1.035 53.060 52.037 -0.019 0.000 0.628 451 A CB -0.078 18.926 19.000 0.007 0.000 0.816 451 A HN 0.019 nan 8.150 nan 0.000 0.444 452 K N -0.328 120.028 120.400 -0.073 0.000 2.155 452 K HA 0.126 4.444 4.320 -0.004 0.000 0.203 452 K C 1.675 178.225 176.600 -0.084 0.000 1.052 452 K CA 0.758 57.001 56.287 -0.072 0.000 0.948 452 K CB -0.228 32.220 32.500 -0.087 0.000 0.728 452 K HN 0.417 nan 8.250 nan 0.000 0.448 453 L N 0.441 121.552 121.223 -0.187 0.000 2.156 453 L HA -0.112 4.225 4.340 -0.004 0.000 0.208 453 L C 2.511 179.386 176.870 0.008 0.000 1.095 453 L CA 0.756 55.527 54.840 -0.115 0.000 0.770 453 L CB -0.463 41.444 42.059 -0.254 0.000 0.914 453 L HN 0.186 nan 8.230 nan 0.000 0.439 454 A N 0.199 123.008 122.820 -0.019 0.000 1.898 454 A HA -0.240 4.078 4.320 -0.004 0.000 0.216 454 A C 2.390 179.983 177.584 0.015 0.000 1.181 454 A CA 1.839 53.876 52.037 -0.000 0.000 0.620 454 A CB -0.346 18.651 19.000 -0.005 0.000 0.819 454 A HN 0.316 nan 8.150 nan 0.000 0.442 455 K N -1.942 118.475 120.400 0.027 0.000 2.103 455 K HA -0.167 4.151 4.320 -0.004 0.000 0.204 455 K C 1.943 178.582 176.600 0.064 0.000 1.052 455 K CA 1.454 57.763 56.287 0.037 0.000 0.945 455 K CB -0.369 32.153 32.500 0.038 0.000 0.722 455 K HN 0.470 nan 8.250 nan 0.000 0.443 456 Y N 1.931 122.203 120.300 -0.046 0.000 2.145 456 Y HA -0.240 4.308 4.550 -0.004 0.000 0.286 456 Y C 2.387 178.272 175.900 -0.024 0.000 1.145 456 Y CA 2.087 60.161 58.100 -0.042 0.000 1.148 456 Y CB -0.435 37.985 38.460 -0.066 0.000 0.981 456 Y HN 0.215 nan 8.280 nan 0.000 0.507 457 Q N -0.165 119.587 119.800 -0.080 0.000 2.135 457 Q HA -0.217 4.121 4.340 -0.004 0.000 0.204 457 Q C 2.226 178.142 176.000 -0.140 0.000 0.981 457 Q CA 1.749 57.464 55.803 -0.147 0.000 0.856 457 Q CB -0.311 28.406 28.738 -0.035 0.000 0.902 457 Q HN 0.601 nan 8.270 nan 0.000 0.425 458 A N 0.813 123.585 122.820 -0.080 0.000 1.855 458 A HA -0.158 4.159 4.320 -0.004 0.000 0.213 458 A C 1.667 179.215 177.584 -0.059 0.000 1.195 458 A CA 1.464 53.470 52.037 -0.051 0.000 0.610 458 A CB -0.469 18.520 19.000 -0.019 0.000 0.837 458 A HN 0.436 nan 8.150 nan 0.000 0.444 459 D N -0.151 120.210 120.400 -0.065 0.000 2.144 459 D HA -0.139 4.499 4.640 -0.004 0.000 0.199 459 D C 1.792 178.050 176.300 -0.070 0.000 0.984 459 D CA 1.191 55.166 54.000 -0.042 0.000 0.834 459 D CB -0.417 40.374 40.800 -0.015 0.000 0.955 459 D HN 0.327 nan 8.370 nan 0.000 0.465 460 L N 0.933 122.017 121.223 -0.232 0.000 2.093 460 L HA -0.020 4.317 4.340 -0.004 0.000 0.208 460 L C 2.122 178.960 176.870 -0.055 0.000 1.085 460 L CA 1.475 56.178 54.840 -0.229 0.000 0.755 460 L CB -0.754 40.949 42.059 -0.593 0.000 0.904 460 L HN -0.034 nan 8.230 nan 0.000 0.435 461 A N -0.650 122.122 122.820 -0.079 0.000 1.902 461 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 461 A C 2.463 180.041 177.584 -0.012 0.000 1.181 461 A CA 1.890 53.904 52.037 -0.039 0.000 0.623 461 A CB -0.577 18.399 19.000 -0.041 0.000 0.818 461 A HN 0.485 nan 8.150 nan 0.000 0.443 462 K N -1.757 118.646 120.400 0.006 0.000 2.097 462 K HA -0.189 4.129 4.320 -0.004 0.000 0.205 462 K C 1.941 178.567 176.600 0.042 0.000 1.050 462 K CA 1.589 57.890 56.287 0.022 0.000 0.938 462 K CB -0.380 32.140 32.500 0.033 0.000 0.718 462 K HN 0.520 nan 8.250 nan 0.000 0.442 463 Y N 1.871 122.146 120.300 -0.043 0.000 2.097 463 Y HA -0.256 4.292 4.550 -0.004 0.000 0.282 463 Y C 2.079 177.963 175.900 -0.028 0.000 1.152 463 Y CA 1.970 60.049 58.100 -0.035 0.000 1.136 463 Y CB -0.407 38.024 38.460 -0.049 0.000 0.975 463 Y HN 0.167 nan 8.280 nan 0.000 0.498 464 Q N -0.207 119.460 119.800 -0.222 0.000 2.135 464 Q HA -0.235 4.102 4.340 -0.004 0.000 0.204 464 Q C 2.222 178.096 176.000 -0.210 0.000 0.981 464 Q CA 1.918 57.550 55.803 -0.285 0.000 0.856 464 Q CB -0.196 28.491 28.738 -0.085 0.000 0.902 464 Q HN 0.253 nan 8.270 nan 0.000 0.425 465 K N 1.041 121.369 120.400 -0.120 0.000 2.025 465 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 465 K C 1.355 177.910 176.600 -0.076 0.000 1.049 465 K CA 1.790 58.033 56.287 -0.074 0.000 0.933 465 K CB -0.192 32.287 32.500 -0.036 0.000 0.714 465 K HN 0.100 nan 8.250 nan 0.000 0.438 466 D N 0.225 120.575 120.400 -0.083 0.000 2.117 466 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 466 D C 1.822 178.087 176.300 -0.059 0.000 0.987 466 D CA 0.954 54.929 54.000 -0.042 0.000 0.829 466 D CB -0.258 40.537 40.800 -0.007 0.000 0.961 466 D HN 0.164 nan 8.370 nan 0.000 0.460 467 L N 0.983 122.070 121.223 -0.226 0.000 2.083 467 L HA -0.057 4.281 4.340 -0.004 0.000 0.209 467 L C 2.103 178.922 176.870 -0.083 0.000 1.083 467 L CA 1.590 56.291 54.840 -0.232 0.000 0.752 467 L CB -0.732 41.026 42.059 -0.501 0.000 0.899 467 L HN -0.035 nan 8.230 nan 0.000 0.433 468 A N -0.968 121.796 122.820 -0.093 0.000 1.933 468 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 468 A C 1.911 179.496 177.584 0.002 0.000 1.175 468 A CA 1.837 53.849 52.037 -0.040 0.000 0.628 468 A CB -0.630 18.341 19.000 -0.048 0.000 0.814 468 A HN 0.537 nan 8.150 nan 0.000 0.444 469 D N -2.210 118.196 120.400 0.010 0.000 2.289 469 D HA -0.029 4.609 4.640 -0.004 0.000 0.207 469 D C 1.449 177.774 176.300 0.042 0.000 0.966 469 D CA 0.557 54.568 54.000 0.019 0.000 0.868 469 D CB -0.391 40.413 40.800 0.008 0.000 0.943 469 D HN 0.550 nan 8.370 nan 0.000 0.514 470 Y N 2.217 122.490 120.300 -0.045 0.000 2.030 470 Y HA -0.240 4.308 4.550 -0.004 0.000 0.272 470 Y C -0.851 175.039 175.900 -0.016 0.000 1.185 470 Y CA 2.205 60.285 58.100 -0.033 0.000 1.120 470 Y CB -1.288 37.147 38.460 -0.041 0.000 0.955 470 Y HN 0.053 nan 8.280 nan 0.000 0.495 471 P HA -0.183 nan 4.420 nan 0.000 0.216 471 P C 1.925 179.176 177.300 -0.083 0.000 1.150 471 P CA 2.048 65.131 63.100 -0.028 0.000 0.837 471 P CB -0.048 31.687 31.700 0.059 0.000 0.786 472 V N -0.003 119.879 119.914 -0.054 0.000 2.427 472 V HA -0.223 3.894 4.120 -0.004 0.000 0.248 472 V C 2.193 178.245 176.094 -0.071 0.000 1.051 472 V CA 1.780 64.050 62.300 -0.048 0.000 1.048 472 V CB -0.925 30.881 31.823 -0.028 0.000 0.666 472 V HN 0.156 nan 8.190 nan 0.000 0.456 473 K N -0.395 119.942 120.400 -0.105 0.000 2.057 473 K HA -0.135 4.183 4.320 -0.004 0.000 0.206 473 K C 2.089 178.614 176.600 -0.126 0.000 1.050 473 K CA 1.189 57.411 56.287 -0.108 0.000 0.935 473 K CB -0.353 32.072 32.500 -0.125 0.000 0.715 473 K HN 0.234 nan 8.250 nan 0.000 0.439 474 L N 2.193 123.264 121.223 -0.253 0.000 2.083 474 L HA -0.162 4.176 4.340 -0.004 0.000 0.209 474 L C 2.239 179.087 176.870 -0.037 0.000 1.083 474 L CA 1.778 56.496 54.840 -0.202 0.000 0.752 474 L CB -0.362 41.457 42.059 -0.399 0.000 0.899 474 L HN 0.045 nan 8.230 nan 0.000 0.433 475 K N -0.799 119.565 120.400 -0.061 0.000 2.057 475 K HA -0.177 4.140 4.320 -0.004 0.000 0.207 475 K C 1.969 178.552 176.600 -0.028 0.000 1.049 475 K CA 1.364 57.631 56.287 -0.034 0.000 0.931 475 K CB -0.203 32.276 32.500 -0.035 0.000 0.714 475 K HN 0.421 nan 8.250 nan 0.000 0.440 476 A N 0.354 123.160 122.820 -0.022 0.000 1.933 476 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 476 A C 2.041 179.617 177.584 -0.015 0.000 1.175 476 A CA 1.402 53.425 52.037 -0.023 0.000 0.628 476 A CB -0.828 18.160 19.000 -0.019 0.000 0.814 476 A HN 0.593 nan 8.150 nan 0.000 0.444 477 Y N 0.873 121.118 120.300 -0.091 0.000 2.114 477 Y HA -0.177 4.370 4.550 -0.004 0.000 0.284 477 Y C 2.325 178.182 175.900 -0.071 0.000 1.143 477 Y CA 2.131 60.180 58.100 -0.086 0.000 1.135 477 Y CB -0.189 38.212 38.460 -0.098 0.000 0.980 477 Y HN 0.317 nan 8.280 nan 0.000 0.499 478 E N 0.356 120.453 120.200 -0.172 0.000 2.077 478 E HA -0.196 4.152 4.350 -0.004 0.000 0.193 478 E C 1.826 178.299 176.600 -0.212 0.000 0.989 478 E CA 1.477 57.741 56.400 -0.227 0.000 0.800 478 E CB -0.460 29.209 29.700 -0.051 0.000 0.746 478 E HN 0.586 nan 8.360 nan 0.000 0.452 479 D N 0.773 121.088 120.400 -0.141 0.000 2.104 479 D HA -0.171 4.466 4.640 -0.004 0.000 0.194 479 D C 1.921 178.135 176.300 -0.142 0.000 0.994 479 D CA 1.129 55.061 54.000 -0.114 0.000 0.830 479 D CB -0.240 40.514 40.800 -0.077 0.000 0.959 479 D HN 0.328 nan 8.370 nan 0.000 0.452 480 E N 0.059 120.155 120.200 -0.174 0.000 2.077 480 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 480 E C 1.945 178.417 176.600 -0.214 0.000 0.989 480 E CA 0.779 57.077 56.400 -0.171 0.000 0.800 480 E CB 0.195 29.801 29.700 -0.156 0.000 0.746 480 E HN 0.117 nan 8.360 nan 0.000 0.452 481 Q N -0.085 119.509 119.800 -0.343 0.000 2.135 481 Q HA -0.135 4.203 4.340 -0.004 0.000 0.204 481 Q C 2.252 178.136 176.000 -0.192 0.000 0.981 481 Q CA 1.794 57.403 55.803 -0.323 0.000 0.856 481 Q CB -0.544 27.896 28.738 -0.497 0.000 0.902 481 Q HN 0.314 nan 8.270 nan 0.000 0.425 482 T N 0.511 114.964 114.554 -0.169 0.000 2.777 482 T HA -0.110 4.237 4.350 -0.004 0.000 0.266 482 T C 1.971 176.617 174.700 -0.089 0.000 1.040 482 T CA 1.467 63.501 62.100 -0.109 0.000 1.141 482 T CB -0.202 68.611 68.868 -0.091 0.000 0.868 482 T HN 0.284 nan 8.240 nan 0.000 0.444 483 S N 0.575 116.218 115.700 -0.095 0.000 2.368 483 S HA -0.031 4.437 4.470 -0.004 0.000 0.225 483 S C 2.040 176.597 174.600 -0.071 0.000 1.030 483 S CA 0.838 58.992 58.200 -0.075 0.000 0.999 483 S CB -0.465 62.690 63.200 -0.075 0.000 0.844 483 S HN 0.453 nan 8.310 nan 0.000 0.459 484 I N 1.261 121.779 120.570 -0.086 0.000 2.202 484 I HA -0.165 4.003 4.170 -0.004 0.000 0.242 484 I C 2.624 178.703 176.117 -0.062 0.000 1.091 484 I CA 1.421 62.676 61.300 -0.074 0.000 1.368 484 I CB -0.366 37.582 38.000 -0.087 0.000 1.058 484 I HN 0.340 nan 8.210 nan 0.000 0.410 485 K N 1.404 121.764 120.400 -0.067 0.000 2.074 485 K HA -0.240 4.078 4.320 -0.004 0.000 0.209 485 K C 2.158 178.734 176.600 -0.041 0.000 1.048 485 K CA 1.777 58.032 56.287 -0.053 0.000 0.926 485 K CB -0.130 32.337 32.500 -0.055 0.000 0.713 485 K HN 0.316 nan 8.250 nan 0.000 0.444 486 A N 0.794 123.588 122.820 -0.042 0.000 1.930 486 A HA -0.033 4.285 4.320 -0.004 0.000 0.217 486 A C 2.300 179.869 177.584 -0.026 0.000 1.175 486 A CA 1.654 53.672 52.037 -0.032 0.000 0.627 486 A CB -0.697 18.283 19.000 -0.033 0.000 0.815 486 A HN 0.489 nan 8.150 nan 0.000 0.443 487 A N -0.159 122.642 122.820 -0.032 0.000 1.902 487 A HA -0.031 4.286 4.320 -0.004 0.000 0.217 487 A C 2.139 179.711 177.584 -0.021 0.000 1.181 487 A CA 1.453 53.473 52.037 -0.028 0.000 0.623 487 A CB -0.581 18.396 19.000 -0.039 0.000 0.818 487 A HN 0.469 nan 8.150 nan 0.000 0.443 488 L N -0.896 120.311 121.223 -0.026 0.000 2.093 488 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 488 L C 3.068 179.931 176.870 -0.012 0.000 1.085 488 L CA 0.935 55.762 54.840 -0.022 0.000 0.755 488 L CB -0.528 41.514 42.059 -0.029 0.000 0.904 488 L HN 0.446 nan 8.230 nan 0.000 0.435 489 A N -0.125 122.687 122.820 -0.013 0.000 1.898 489 A HA -0.236 4.081 4.320 -0.004 0.000 0.216 489 A C 2.198 179.785 177.584 0.004 0.000 1.181 489 A CA 1.805 53.836 52.037 -0.010 0.000 0.620 489 A CB -0.382 18.609 19.000 -0.014 0.000 0.819 489 A HN 0.352 nan 8.150 nan 0.000 0.442 490 E N 0.324 120.536 120.200 0.020 0.000 2.072 490 E HA -0.094 4.253 4.350 -0.004 0.000 0.191 490 E C 1.819 178.502 176.600 0.139 0.000 0.985 490 E CA 1.104 57.543 56.400 0.066 0.000 0.801 490 E CB -0.464 29.270 29.700 0.056 0.000 0.750 490 E HN 0.572 nan 8.360 nan 0.000 0.452 491 L N 0.547 121.825 121.223 0.092 0.000 2.187 491 L HA -0.179 4.159 4.340 -0.004 0.000 0.213 491 L C 2.379 179.307 176.870 0.096 0.000 1.100 491 L CA 1.352 56.262 54.840 0.117 0.000 0.765 491 L CB -0.406 41.665 42.059 0.020 0.000 0.904 491 L HN 0.191 nan 8.230 nan 0.000 0.437 492 E N 0.991 121.207 120.200 0.028 0.000 2.219 492 E HA -0.229 4.119 4.350 -0.004 0.000 0.198 492 E C 1.818 178.380 176.600 -0.062 0.000 0.998 492 E CA 1.400 57.789 56.400 -0.018 0.000 0.818 492 E CB 0.002 29.685 29.700 -0.028 0.000 0.741 492 E HN 0.345 nan 8.360 nan 0.000 0.477 493 K N -1.172 119.158 120.400 -0.115 0.000 2.486 493 K HA -0.020 4.298 4.320 -0.004 0.000 0.194 493 K C 0.361 176.620 176.600 -0.568 0.000 1.033 493 K CA 0.778 56.854 56.287 -0.351 0.000 1.004 493 K CB 0.079 32.291 32.500 -0.481 0.000 0.798 493 K HN 0.328 nan 8.250 nan 0.000 0.495 494 H N -0.670 118.370 119.070 -0.049 0.000 2.885 494 H HA 0.078 4.632 4.556 -0.004 0.000 0.254 494 H C 0.748 176.031 175.328 -0.075 0.000 1.185 494 H CA -0.313 55.700 56.048 -0.058 0.000 1.029 494 H CB 0.411 30.137 29.762 -0.060 0.000 1.743 494 H HN 0.093 nan 8.280 nan 0.000 0.632 495 K N 0.441 120.846 120.400 0.009 0.000 2.519 495 K HA -0.038 4.280 4.320 -0.004 0.000 0.196 495 K C 0.240 176.810 176.600 -0.050 0.000 1.041 495 K CA 1.137 57.406 56.287 -0.029 0.000 0.954 495 K CB 0.132 32.608 32.500 -0.039 0.000 0.774 495 K HN 0.122 nan 8.250 nan 0.000 0.480 496 N N 1.090 119.765 118.700 -0.041 0.000 2.187 496 N HA 0.073 4.811 4.740 -0.004 0.000 0.212 496 N C -0.795 174.686 175.510 -0.047 0.000 1.152 496 N CA 0.040 53.063 53.050 -0.046 0.000 0.872 496 N CB 0.693 39.158 38.487 -0.037 0.000 1.025 496 N HN 0.367 nan 8.380 nan 0.000 0.514 497 E N 0.954 121.126 120.200 -0.047 0.000 2.266 497 E HA 0.122 4.470 4.350 -0.004 0.000 0.277 497 E C -0.661 175.850 176.600 -0.148 0.000 1.018 497 E CA -0.698 55.671 56.400 -0.052 0.000 0.840 497 E CB 1.064 30.764 29.700 0.000 0.000 1.082 497 E HN 0.031 nan 8.360 nan 0.000 0.395 498 D N 1.066 121.378 120.400 -0.146 0.000 2.629 498 D HA -0.027 4.610 4.640 -0.004 0.000 0.228 498 D C 1.200 177.044 176.300 -0.759 0.000 1.127 498 D CA 1.664 55.457 54.000 -0.345 0.000 0.855 498 D CB 0.616 41.400 40.800 -0.027 0.000 1.180 498 D HN 0.798 nan 8.370 nan 0.000 0.484 499 G N 2.393 110.268 108.800 -1.542 0.000 2.212 499 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.266 499 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.266 499 G C 0.362 174.829 174.900 -0.721 0.000 0.978 499 G CA -0.084 43.963 45.100 -1.756 0.000 0.632 499 G HN 0.590 nan 8.290 nan 0.000 0.537 500 N N 0.294 118.723 118.700 -0.452 0.000 2.479 500 N HA 0.430 5.168 4.740 -0.004 0.000 0.285 500 N C 0.350 175.744 175.510 -0.194 0.000 1.075 500 N CA -0.527 52.375 53.050 -0.247 0.000 0.967 500 N CB 1.302 39.697 38.487 -0.154 0.000 1.137 500 N HN 0.192 nan 8.380 nan 0.000 0.472 501 L N 1.843 122.978 121.223 -0.147 0.000 2.513 501 L HA -0.038 4.300 4.340 -0.004 0.000 0.272 501 L C 2.090 178.890 176.870 -0.116 0.000 1.187 501 L CA 0.002 54.762 54.840 -0.132 0.000 0.895 501 L CB 0.564 42.555 42.059 -0.114 0.000 1.147 501 L HN 0.739 nan 8.230 nan 0.000 0.483 502 T N -0.360 114.121 114.554 -0.121 0.000 2.849 502 T HA -0.151 4.197 4.350 -0.004 0.000 0.270 502 T C 0.626 175.278 174.700 -0.080 0.000 1.066 502 T CA 0.999 63.044 62.100 -0.093 0.000 1.130 502 T CB -0.141 68.675 68.868 -0.086 0.000 0.864 502 T HN 0.588 nan 8.240 nan 0.000 0.481 503 E N 2.232 122.376 120.200 -0.092 0.000 2.346 503 E HA 0.334 4.681 4.350 -0.004 0.000 0.239 503 E C -2.828 173.730 176.600 -0.071 0.000 0.943 503 E CA -2.489 53.867 56.400 -0.074 0.000 0.751 503 E CB 1.333 30.987 29.700 -0.077 0.000 1.241 503 E HN 0.277 nan 8.360 nan 0.000 0.423 504 P HA -0.139 nan 4.420 nan 0.000 0.261 504 P C -0.636 176.635 177.300 -0.049 0.000 1.158 504 P CA 0.631 63.701 63.100 -0.050 0.000 0.758 504 P CB 0.572 32.251 31.700 -0.035 0.000 0.763 505 S N 1.827 117.497 115.700 -0.051 0.000 2.552 505 S HA 0.709 5.177 4.470 -0.004 0.000 0.272 505 S C -1.317 173.256 174.600 -0.045 0.000 1.150 505 S CA -0.528 57.644 58.200 -0.047 0.000 0.849 505 S CB 0.860 64.028 63.200 -0.054 0.000 1.113 505 S HN 0.420 nan 8.310 nan 0.000 0.458 506 A N 1.731 124.527 122.820 -0.040 0.000 2.264 506 A HA 0.756 5.074 4.320 -0.004 0.000 0.304 506 A C -0.370 177.192 177.584 -0.037 0.000 1.100 506 A CA -0.363 51.650 52.037 -0.039 0.000 0.839 506 A CB 0.801 19.776 19.000 -0.042 0.000 1.121 506 A HN 0.720 nan 8.150 nan 0.000 0.496 507 Q N 0.688 120.469 119.800 -0.031 0.000 2.400 507 Q HA 0.277 4.615 4.340 -0.004 0.000 0.255 507 Q C -0.136 175.854 176.000 -0.016 0.000 1.008 507 Q CA -0.227 55.561 55.803 -0.024 0.000 0.841 507 Q CB 0.459 29.189 28.738 -0.013 0.000 1.220 507 Q HN 0.727 nan 8.270 nan 0.000 0.474 508 N N 3.365 122.056 118.700 -0.015 0.000 2.336 508 N HA 0.063 4.801 4.740 -0.004 0.000 0.189 508 N C -0.489 175.051 175.510 0.050 0.000 1.113 508 N CA -0.062 52.967 53.050 -0.035 0.000 0.858 508 N CB 0.306 38.721 38.487 -0.120 0.000 0.970 508 N HN 0.401 nan 8.380 nan 0.000 0.471 509 L N 0.960 122.225 121.223 0.071 0.000 2.294 509 L HA 0.487 4.825 4.340 -0.004 0.000 0.283 509 L C -1.144 175.807 176.870 0.134 0.000 1.015 509 L CA -0.904 54.000 54.840 0.108 0.000 0.831 509 L CB 1.527 43.521 42.059 -0.108 0.000 1.217 509 L HN -0.136 nan 8.230 nan 0.000 0.420 510 V N 6.618 126.663 119.914 0.219 0.000 2.318 510 V HA 0.322 4.440 4.120 -0.004 0.000 0.271 510 V C -1.109 175.192 176.094 0.345 0.000 1.030 510 V CA -0.416 62.031 62.300 0.245 0.000 0.844 510 V CB 0.493 32.483 31.823 0.279 0.000 1.015 510 V HN 0.675 nan 8.190 nan 0.000 0.460 511 Y N 5.341 125.716 120.300 0.124 0.000 2.347 511 Y HA 0.465 5.013 4.550 -0.004 0.000 0.339 511 Y C -0.303 175.662 175.900 0.107 0.000 1.152 511 Y CA -1.585 56.599 58.100 0.139 0.000 1.321 511 Y CB 1.265 39.833 38.460 0.180 0.000 1.137 511 Y HN 0.767 nan 8.280 nan 0.000 0.486 512 D N 2.554 122.918 120.400 -0.061 0.000 2.480 512 D HA 0.247 4.884 4.640 -0.004 0.000 0.276 512 D C -1.149 175.096 176.300 -0.091 0.000 1.294 512 D CA 0.031 53.951 54.000 -0.132 0.000 0.829 512 D CB 0.670 41.455 40.800 -0.025 0.000 1.242 512 D HN 0.183 nan 8.370 nan 0.000 0.513 513 L N 1.045 122.244 121.223 -0.039 0.000 2.676 513 L HA 0.460 4.797 4.340 -0.004 0.000 0.262 513 L C -1.702 175.184 176.870 0.025 0.000 0.965 513 L CA -0.078 54.757 54.840 -0.010 0.000 0.920 513 L CB 1.855 43.923 42.059 0.015 0.000 1.260 513 L HN -0.065 nan 8.230 nan 0.000 0.422 514 E N 5.398 125.608 120.200 0.017 0.000 3.666 514 E HA 0.296 4.643 4.350 -0.004 0.000 0.230 514 E C -2.264 174.361 176.600 0.042 0.000 1.235 514 E CA -1.298 55.131 56.400 0.048 0.000 1.096 514 E CB 1.315 31.063 29.700 0.079 0.000 1.287 514 E HN 0.381 nan 8.360 nan 0.000 0.406 515 P HA -0.089 nan 4.420 nan 0.000 0.218 515 P C 0.748 178.062 177.300 0.022 0.000 1.148 515 P CA 1.004 64.118 63.100 0.022 0.000 0.822 515 P CB 0.387 32.095 31.700 0.013 0.000 0.784 516 N N -0.917 117.801 118.700 0.030 0.000 2.268 516 N HA 0.157 4.895 4.740 -0.004 0.000 0.204 516 N C 0.399 175.935 175.510 0.043 0.000 1.124 516 N CA -0.029 53.036 53.050 0.026 0.000 0.838 516 N CB -0.049 38.452 38.487 0.025 0.000 0.994 516 N HN 0.056 nan 8.380 nan 0.000 0.489 517 A N 0.945 123.807 122.820 0.069 0.000 2.445 517 A HA 0.214 4.532 4.320 -0.004 0.000 0.242 517 A C 0.372 178.022 177.584 0.110 0.000 1.075 517 A CA -0.033 52.069 52.037 0.108 0.000 0.777 517 A CB 0.317 19.408 19.000 0.152 0.000 1.013 517 A HN 0.122 nan 8.150 nan 0.000 0.493 518 N N 0.273 119.040 118.700 0.113 0.000 2.399 518 N HA 0.503 5.240 4.740 -0.004 0.000 0.295 518 N C -1.240 174.330 175.510 0.099 0.000 1.048 518 N CA -0.383 52.713 53.050 0.077 0.000 0.886 518 N CB 1.788 40.298 38.487 0.039 0.000 1.185 518 N HN 0.543 nan 8.380 nan 0.000 0.487 519 L N 0.965 122.220 121.223 0.053 0.000 2.322 519 L HA 0.567 4.905 4.340 -0.004 0.000 0.281 519 L C -0.330 176.505 176.870 -0.058 0.000 1.014 519 L CA -0.207 54.619 54.840 -0.022 0.000 0.815 519 L CB 1.620 43.691 42.059 0.019 0.000 1.247 519 L HN 0.444 nan 8.230 nan 0.000 0.421 520 S N 5.433 121.073 115.700 -0.100 0.000 2.557 520 S HA 0.751 5.218 4.470 -0.004 0.000 0.291 520 S C -1.222 173.360 174.600 -0.030 0.000 1.116 520 S CA -0.624 57.544 58.200 -0.055 0.000 0.992 520 S CB 0.731 63.907 63.200 -0.040 0.000 1.028 520 S HN 0.653 nan 8.310 nan 0.000 0.484 521 L N 4.104 125.362 121.223 0.059 0.000 2.341 521 L HA 0.619 4.956 4.340 -0.004 0.000 0.278 521 L C 0.262 177.312 176.870 0.300 0.000 1.005 521 L CA -0.640 54.310 54.840 0.184 0.000 0.818 521 L CB 2.373 44.633 42.059 0.335 0.000 1.259 521 L HN 0.830 nan 8.230 nan 0.000 0.418 522 T N -1.196 113.472 114.554 0.191 0.000 2.940 522 T HA 0.733 5.080 4.350 -0.004 0.000 0.288 522 T C -0.402 174.303 174.700 0.008 0.000 1.033 522 T CA -0.703 61.486 62.100 0.147 0.000 1.033 522 T CB 2.315 71.234 68.868 0.086 0.000 1.079 522 T HN 0.557 nan 8.240 nan 0.000 0.496 523 T N 0.242 114.721 114.554 -0.125 0.000 2.957 523 T HA 0.360 4.708 4.350 -0.004 0.000 0.336 523 T C -0.923 173.681 174.700 -0.161 0.000 1.462 523 T CA -0.442 61.542 62.100 -0.193 0.000 1.073 523 T CB 1.460 70.085 68.868 -0.406 0.000 1.319 523 T HN 0.812 nan 8.240 nan 0.000 0.485 524 D N 1.375 121.719 120.400 -0.093 0.000 2.328 524 D HA 0.264 4.902 4.640 -0.004 0.000 0.221 524 D C 1.057 177.313 176.300 -0.073 0.000 1.072 524 D CA -0.068 53.893 54.000 -0.066 0.000 0.850 524 D CB 0.077 40.862 40.800 -0.026 0.000 0.922 524 D HN 0.584 nan 8.370 nan 0.000 0.516 525 G N -0.169 108.560 108.800 -0.118 0.000 2.945 525 G HA2 0.427 4.384 3.960 -0.004 0.000 0.156 525 G HA3 0.427 4.384 3.960 -0.004 0.000 0.156 525 G C -0.329 174.486 174.900 -0.143 0.000 1.375 525 G CA -0.662 44.381 45.100 -0.096 0.000 1.039 525 G HN -0.058 nan 8.290 nan 0.000 0.586 526 K N -0.027 120.305 120.400 -0.114 0.000 2.345 526 K HA 0.441 4.759 4.320 -0.004 0.000 0.255 526 K C -1.555 175.012 176.600 -0.054 0.000 0.934 526 K CA -0.594 55.646 56.287 -0.079 0.000 0.801 526 K CB 2.058 34.561 32.500 0.005 0.000 1.137 526 K HN 0.219 nan 8.250 nan 0.000 0.424 527 F N 1.807 121.787 119.950 0.049 0.000 2.429 527 F HA 0.291 4.815 4.527 -0.004 0.000 0.348 527 F C 0.728 176.559 175.800 0.052 0.000 1.109 527 F CA -0.442 57.592 58.000 0.056 0.000 1.232 527 F CB 0.507 39.533 39.000 0.043 0.000 1.157 527 F HN 0.161 nan 8.300 nan 0.000 0.564 528 L N 3.657 125.057 121.223 0.296 0.000 2.322 528 L HA 0.393 4.730 4.340 -0.004 0.000 0.281 528 L C -0.068 176.862 176.870 0.101 0.000 1.014 528 L CA -1.092 53.841 54.840 0.156 0.000 0.815 528 L CB 1.530 43.669 42.059 0.133 0.000 1.247 528 L HN 0.509 nan 8.230 nan 0.000 0.421 529 K N 1.354 121.776 120.400 0.038 0.000 2.436 529 K HA 0.102 4.420 4.320 -0.004 0.000 0.275 529 K C 0.962 177.536 176.600 -0.044 0.000 0.999 529 K CA 0.169 56.453 56.287 -0.004 0.000 0.980 529 K CB 0.971 33.457 32.500 -0.023 0.000 0.919 529 K HN 0.767 nan 8.250 nan 0.000 0.484 530 A N 2.035 124.828 122.820 -0.045 0.000 1.933 530 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 530 A C 2.150 179.616 177.584 -0.197 0.000 1.175 530 A CA 2.029 54.013 52.037 -0.089 0.000 0.628 530 A CB -0.622 18.382 19.000 0.008 0.000 0.814 530 A HN 0.825 nan 8.150 nan 0.000 0.444 531 S N -0.084 115.544 115.700 -0.120 0.000 2.423 531 S HA 0.117 4.585 4.470 -0.004 0.000 0.231 531 S C 1.995 176.502 174.600 -0.155 0.000 1.014 531 S CA 1.156 59.283 58.200 -0.122 0.000 0.965 531 S CB -0.480 62.677 63.200 -0.072 0.000 0.785 531 S HN 0.821 nan 8.310 nan 0.000 0.495 532 A N 1.413 124.145 122.820 -0.147 0.000 1.929 532 A HA 0.187 4.504 4.320 -0.004 0.000 0.216 532 A C 2.358 179.805 177.584 -0.228 0.000 1.176 532 A CA 1.288 53.234 52.037 -0.152 0.000 0.628 532 A CB -0.921 18.014 19.000 -0.108 0.000 0.816 532 A HN 0.432 nan 8.150 nan 0.000 0.444 533 V N 0.558 120.299 119.914 -0.289 0.000 2.427 533 V HA -0.236 3.882 4.120 -0.004 0.000 0.248 533 V C 2.305 178.163 176.094 -0.393 0.000 1.051 533 V CA 2.409 64.486 62.300 -0.371 0.000 1.048 533 V CB -0.749 30.872 31.823 -0.337 0.000 0.666 533 V HN 0.715 nan 8.190 nan 0.000 0.456 534 D N 0.213 120.270 120.400 -0.572 0.000 2.117 534 D HA -0.230 4.407 4.640 -0.004 0.000 0.197 534 D C 1.868 178.066 176.300 -0.170 0.000 0.987 534 D CA 1.570 55.366 54.000 -0.340 0.000 0.829 534 D CB -0.173 40.517 40.800 -0.184 0.000 0.961 534 D HN 0.459 nan 8.370 nan 0.000 0.460 535 D N -0.844 119.442 120.400 -0.191 0.000 2.144 535 D HA -0.064 4.573 4.640 -0.004 0.000 0.199 535 D C 1.904 178.075 176.300 -0.215 0.000 0.984 535 D CA 1.428 55.318 54.000 -0.183 0.000 0.834 535 D CB -0.237 40.478 40.800 -0.141 0.000 0.955 535 D HN 0.257 nan 8.370 nan 0.000 0.465 536 A N -0.612 122.067 122.820 -0.236 0.000 1.898 536 A HA -0.092 4.226 4.320 -0.004 0.000 0.216 536 A C 2.021 179.434 177.584 -0.285 0.000 1.181 536 A CA 0.875 52.739 52.037 -0.288 0.000 0.620 536 A CB -1.075 17.680 19.000 -0.408 0.000 0.819 536 A HN 0.303 nan 8.150 nan 0.000 0.442 537 F N 1.184 120.979 119.950 -0.257 0.000 2.216 537 F HA -0.139 4.386 4.527 -0.004 0.000 0.300 537 F C 2.787 178.359 175.800 -0.380 0.000 1.085 537 F CA 1.622 59.531 58.000 -0.152 0.000 1.326 537 F CB -0.097 38.968 39.000 0.109 0.000 1.027 537 F HN 0.347 nan 8.300 nan 0.000 0.497 538 S N -1.313 114.047 115.700 -0.567 0.000 2.603 538 S HA 0.079 4.547 4.470 -0.004 0.000 0.220 538 S C 0.584 175.025 174.600 -0.265 0.000 0.967 538 S CA -0.065 57.654 58.200 -0.801 0.000 0.920 538 S CB -0.272 62.414 63.200 -0.856 0.000 0.773 538 S HN 0.193 nan 8.310 nan 0.000 0.529 539 K N 0.371 120.664 120.400 -0.178 0.000 2.313 539 K HA 0.604 4.921 4.320 -0.004 0.000 0.235 539 K C 0.477 177.038 176.600 -0.066 0.000 1.035 539 K CA -0.317 55.908 56.287 -0.102 0.000 0.868 539 K CB 1.430 33.862 32.500 -0.113 0.000 1.232 539 K HN 0.098 nan 8.250 nan 0.000 0.459 540 S N -0.229 115.442 115.700 -0.049 0.000 3.711 540 S HA -0.303 4.165 4.470 -0.004 0.000 0.625 540 S C 1.516 176.122 174.600 0.009 0.000 2.458 540 S CA 2.204 60.383 58.200 -0.034 0.000 4.059 540 S CB -1.701 61.457 63.200 -0.071 0.000 0.257 540 S HN 0.923 nan 8.310 nan 0.000 0.974 541 T N 0.217 114.788 114.554 0.029 0.000 2.929 541 T HA 0.022 4.370 4.350 -0.004 0.000 0.271 541 T C 1.717 176.491 174.700 0.124 0.000 1.085 541 T CA 1.975 64.135 62.100 0.100 0.000 1.125 541 T CB -0.793 68.195 68.868 0.201 0.000 0.874 541 T HN 1.264 nan 8.240 nan 0.000 0.494 542 S N 0.156 115.924 115.700 0.113 0.000 2.556 542 S HA 0.266 4.733 4.470 -0.004 0.000 0.216 542 S C 1.719 176.448 174.600 0.215 0.000 0.970 542 S CA -0.229 58.081 58.200 0.184 0.000 0.912 542 S CB -0.045 63.288 63.200 0.222 0.000 0.790 542 S HN 0.552 nan 8.310 nan 0.000 0.504 543 K N 1.915 122.396 120.400 0.135 0.000 2.026 543 K HA -0.044 4.274 4.320 -0.004 0.000 0.208 543 K C 2.274 178.981 176.600 0.179 0.000 1.048 543 K CA 1.330 57.703 56.287 0.144 0.000 0.929 543 K CB -0.717 31.824 32.500 0.067 0.000 0.713 543 K HN 0.414 nan 8.250 nan 0.000 0.439 544 A N 1.777 124.670 122.820 0.122 0.000 1.892 544 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 544 A C 1.994 179.632 177.584 0.090 0.000 1.188 544 A CA 1.800 53.890 52.037 0.089 0.000 0.631 544 A CB -0.440 18.598 19.000 0.064 0.000 0.822 544 A HN 0.233 nan 8.150 nan 0.000 0.447 545 K N -1.566 118.907 120.400 0.121 0.000 2.057 545 K HA -0.115 4.202 4.320 -0.004 0.000 0.206 545 K C 1.876 178.540 176.600 0.107 0.000 1.050 545 K CA 1.531 57.876 56.287 0.098 0.000 0.935 545 K CB -0.718 31.863 32.500 0.134 0.000 0.715 545 K HN 0.674 nan 8.250 nan 0.000 0.439 546 Y N 2.735 123.096 120.300 0.101 0.000 2.165 546 Y HA -0.221 4.326 4.550 -0.003 0.000 0.286 546 Y C 1.396 177.289 175.900 -0.011 0.000 1.155 546 Y CA 1.737 59.928 58.100 0.153 0.000 1.164 546 Y CB -0.055 38.568 38.460 0.271 0.000 0.978 546 Y HN 0.093 nan 8.280 nan 0.000 0.513 547 D N -0.148 120.346 120.400 0.156 0.000 2.378 547 D HA -0.121 4.516 4.640 -0.004 0.000 0.222 547 D C 0.937 177.135 176.300 -0.171 0.000 0.980 547 D CA 1.042 55.052 54.000 0.017 0.000 0.907 547 D CB -0.153 40.697 40.800 0.083 0.000 0.899 547 D HN 0.602 nan 8.370 nan 0.000 0.527 548 Q N -0.054 119.609 119.800 -0.229 0.000 2.189 548 Q HA 0.154 4.492 4.340 -0.004 0.000 0.221 548 Q C -0.244 175.446 176.000 -0.515 0.000 0.848 548 Q CA -0.195 55.438 55.803 -0.283 0.000 1.007 548 Q CB 0.576 29.217 28.738 -0.163 0.000 1.116 548 Q HN 0.068 nan 8.270 nan 0.000 0.481 549 K N 0.611 120.440 120.400 -0.952 0.000 3.117 549 K HA -0.185 4.133 4.320 -0.004 0.000 0.269 549 K C -0.711 175.318 176.600 -0.951 0.000 1.098 549 K CA 0.619 55.805 56.287 -1.836 0.000 0.785 549 K CB -1.497 30.069 32.500 -1.556 0.000 1.242 549 K HN 0.334 nan 8.250 nan 0.000 0.491 550 I N 1.102 121.409 120.570 -0.439 0.000 2.498 550 I HA 0.279 4.446 4.170 -0.004 0.000 0.290 550 I C 0.128 176.325 176.117 0.134 0.000 1.032 550 I CA -0.909 60.349 61.300 -0.069 0.000 1.073 550 I CB 1.664 39.627 38.000 -0.061 0.000 1.251 550 I HN -0.034 nan 8.210 nan 0.000 0.426 551 L N 6.034 127.355 121.223 0.163 0.000 2.270 551 L HA 0.345 4.683 4.340 -0.004 0.000 0.286 551 L C -0.117 176.866 176.870 0.189 0.000 1.059 551 L CA -0.331 54.562 54.840 0.088 0.000 0.839 551 L CB 0.802 42.796 42.059 -0.109 0.000 1.221 551 L HN 0.570 nan 8.230 nan 0.000 0.431 552 Q N 2.509 122.507 119.800 0.330 0.000 2.503 552 Q HA 0.196 4.534 4.340 -0.004 0.000 0.227 552 Q C 0.593 176.787 176.000 0.323 0.000 1.109 552 Q CA -0.356 55.593 55.803 0.243 0.000 0.922 552 Q CB 0.933 29.783 28.738 0.186 0.000 1.249 552 Q HN 0.586 nan 8.270 nan 0.000 0.530 553 L N 2.289 123.610 121.223 0.164 0.000 2.043 553 L HA -0.214 4.124 4.340 -0.004 0.000 0.212 553 L C 1.813 178.548 176.870 -0.225 0.000 1.075 553 L CA 2.000 56.766 54.840 -0.124 0.000 0.752 553 L CB -0.487 41.027 42.059 -0.909 0.000 0.891 553 L HN 0.761 nan 8.230 nan 0.000 0.432 554 D N -1.960 118.404 120.400 -0.060 0.000 2.378 554 D HA -0.157 4.481 4.640 -0.004 0.000 0.227 554 D C 0.814 177.138 176.300 0.040 0.000 1.012 554 D CA 0.670 54.798 54.000 0.214 0.000 0.905 554 D CB -0.142 40.800 40.800 0.237 0.000 0.895 554 D HN 0.312 nan 8.370 nan 0.000 0.532 555 D N 0.156 120.608 120.400 0.085 0.000 2.407 555 D HA 0.130 4.768 4.640 -0.004 0.000 0.208 555 D C 0.633 177.068 176.300 0.225 0.000 1.083 555 D CA -0.339 53.736 54.000 0.126 0.000 0.844 555 D CB 0.637 41.522 40.800 0.142 0.000 0.967 555 D HN 0.232 nan 8.370 nan 0.000 0.506 556 L N 1.858 123.150 121.223 0.115 0.000 2.477 556 L HA 0.037 4.375 4.340 -0.004 0.000 0.272 556 L C -0.115 176.798 176.870 0.072 0.000 1.157 556 L CA -0.051 54.720 54.840 -0.115 0.000 0.889 556 L CB 0.513 42.218 42.059 -0.589 0.000 1.158 556 L HN -0.209 nan 8.230 nan 0.000 0.473 557 D N 5.400 125.764 120.400 -0.061 0.000 2.365 557 D HA 0.056 4.694 4.640 -0.004 0.000 0.237 557 D C 1.166 177.356 176.300 -0.182 0.000 1.190 557 D CA -0.330 53.587 54.000 -0.137 0.000 0.867 557 D CB 0.797 41.487 40.800 -0.182 0.000 1.050 557 D HN 0.546 nan 8.370 nan 0.000 0.491 558 I N 0.883 121.379 120.570 -0.122 0.000 3.334 558 I HA -0.087 4.081 4.170 -0.004 0.000 0.282 558 I C 1.249 177.290 176.117 -0.126 0.000 1.313 558 I CA 0.215 61.435 61.300 -0.133 0.000 1.396 558 I CB -0.345 37.653 38.000 -0.004 0.000 1.054 558 I HN 0.099 nan 8.210 nan 0.000 0.495 559 T N 1.906 116.381 114.554 -0.131 0.000 2.737 559 T HA -0.147 4.200 4.350 -0.004 0.000 0.269 559 T C 1.408 176.044 174.700 -0.106 0.000 1.040 559 T CA 1.796 63.831 62.100 -0.107 0.000 1.142 559 T CB -0.453 68.347 68.868 -0.114 0.000 0.861 559 T HN 0.516 nan 8.240 nan 0.000 0.456 560 N N 1.032 119.649 118.700 -0.139 0.000 2.362 560 N HA 0.189 4.926 4.740 -0.004 0.000 0.211 560 N C 0.553 175.972 175.510 -0.151 0.000 1.170 560 N CA 0.218 53.185 53.050 -0.137 0.000 0.828 560 N CB 0.247 38.642 38.487 -0.152 0.000 1.034 560 N HN 0.408 nan 8.380 nan 0.000 0.475 561 L N -0.303 120.833 121.223 -0.144 0.000 3.016 561 L HA 0.242 4.580 4.340 -0.004 0.000 0.267 561 L C 0.734 177.563 176.870 -0.068 0.000 1.182 561 L CA 0.165 54.923 54.840 -0.136 0.000 0.997 561 L CB 0.501 42.438 42.059 -0.203 0.000 1.354 561 L HN -0.065 nan 8.230 nan 0.000 0.569 562 E N -0.096 120.071 120.200 -0.055 0.000 2.465 562 E HA 0.098 4.446 4.350 -0.004 0.000 0.195 562 E C -0.176 176.411 176.600 -0.021 0.000 1.028 562 E CA -0.153 56.232 56.400 -0.026 0.000 0.899 562 E CB 0.553 30.241 29.700 -0.020 0.000 1.032 562 E HN 0.324 nan 8.360 nan 0.000 0.468 563 Q N 0.033 119.816 119.800 -0.029 0.000 2.214 563 Q HA 0.136 4.473 4.340 -0.004 0.000 0.251 563 Q C 1.131 177.123 176.000 -0.014 0.000 0.936 563 Q CA -0.215 55.574 55.803 -0.023 0.000 0.894 563 Q CB 1.489 30.208 28.738 -0.031 0.000 1.252 563 Q HN 0.070 nan 8.270 nan 0.000 0.448 564 S N 1.014 116.709 115.700 -0.008 0.000 2.400 564 S HA -0.226 4.241 4.470 -0.004 0.000 0.232 564 S C 1.070 175.669 174.600 -0.001 0.000 1.025 564 S CA 1.634 59.834 58.200 -0.001 0.000 0.993 564 S CB -0.459 62.741 63.200 0.000 0.000 0.808 564 S HN 0.782 nan 8.310 nan 0.000 0.478 565 N N 1.559 120.253 118.700 -0.010 0.000 2.571 565 N HA -0.005 4.732 4.740 -0.004 0.000 0.189 565 N C 0.535 176.036 175.510 -0.016 0.000 1.154 565 N CA 0.929 53.971 53.050 -0.012 0.000 0.907 565 N CB -0.359 38.117 38.487 -0.019 0.000 0.977 565 N HN 0.379 nan 8.380 nan 0.000 0.449 566 D N -0.095 120.295 120.400 -0.017 0.000 2.346 566 D HA 0.053 4.691 4.640 -0.004 0.000 0.206 566 D C -0.114 176.191 176.300 0.008 0.000 1.001 566 D CA 0.154 54.140 54.000 -0.022 0.000 0.871 566 D CB 0.400 41.177 40.800 -0.039 0.000 0.943 566 D HN 0.100 nan 8.370 nan 0.000 0.518 567 V N 1.725 121.653 119.914 0.024 0.000 2.521 567 V HA 0.354 4.472 4.120 -0.004 0.000 0.286 567 V C 0.689 176.823 176.094 0.068 0.000 1.034 567 V CA -0.561 61.773 62.300 0.058 0.000 1.045 567 V CB 0.861 32.715 31.823 0.052 0.000 0.974 567 V HN 0.063 nan 8.190 nan 0.000 0.480 568 A N 3.877 126.763 122.820 0.110 0.000 2.269 568 A HA 0.605 4.922 4.320 -0.004 0.000 0.319 568 A C 1.184 178.840 177.584 0.120 0.000 1.110 568 A CA 0.112 52.200 52.037 0.085 0.000 0.847 568 A CB 1.004 20.039 19.000 0.057 0.000 1.161 568 A HN 1.053 nan 8.150 nan 0.000 0.497 569 S N -0.418 115.317 115.700 0.059 0.000 2.562 569 S HA 0.250 4.718 4.470 -0.004 0.000 0.221 569 S C 0.607 175.232 174.600 0.043 0.000 0.975 569 S CA 0.693 58.933 58.200 0.067 0.000 0.918 569 S CB -0.751 62.465 63.200 0.026 0.000 0.772 569 S HN 1.986 nan 8.310 nan 0.000 0.531 570 S N -0.105 115.527 115.700 -0.112 0.000 2.636 570 S HA 0.475 4.943 4.470 -0.004 0.000 0.266 570 S C -0.706 173.349 174.600 -0.909 0.000 1.147 570 S CA -1.124 56.765 58.200 -0.517 0.000 0.815 570 S CB 0.652 63.673 63.200 -0.297 0.000 1.119 570 S HN 0.366 nan 8.310 nan 0.000 0.470 571 M N 1.071 119.850 119.600 -1.369 0.000 2.249 571 M HA 0.306 4.783 4.480 -0.004 0.000 0.340 571 M C -0.675 175.438 176.300 -0.312 0.000 1.166 571 M CA 0.850 55.658 55.300 -0.820 0.000 1.115 571 M CB -0.017 32.272 32.600 -0.518 0.000 1.606 571 M HN 0.785 nan 8.290 nan 0.000 0.448 572 E N 4.522 124.646 120.200 -0.128 0.000 2.292 572 E HA 0.455 4.802 4.350 -0.004 0.000 0.272 572 E C -1.499 175.119 176.600 0.030 0.000 0.881 572 E CA -0.706 55.670 56.400 -0.039 0.000 0.754 572 E CB 2.292 31.980 29.700 -0.021 0.000 1.201 572 E HN 0.693 nan 8.360 nan 0.000 0.425 573 L N 2.807 124.067 121.223 0.061 0.000 2.357 573 L HA 0.522 4.860 4.340 -0.004 0.000 0.273 573 L C -0.769 176.222 176.870 0.201 0.000 1.080 573 L CA -0.661 54.238 54.840 0.100 0.000 0.803 573 L CB 0.463 42.557 42.059 0.058 0.000 1.174 573 L HN 0.548 nan 8.230 nan 0.000 0.443 574 Y N 0.978 121.169 120.300 -0.182 0.000 2.571 574 Y HA 0.764 5.312 4.550 -0.004 0.000 0.341 574 Y C -0.054 175.402 175.900 -0.740 0.000 1.076 574 Y CA -0.122 57.731 58.100 -0.410 0.000 1.029 574 Y CB 2.296 40.456 38.460 -0.499 0.000 1.308 574 Y HN 0.670 nan 8.280 nan 0.000 0.461 575 G N 2.362 110.386 108.800 -1.293 0.000 2.351 575 G HA2 0.053 4.011 3.960 -0.004 0.000 0.279 575 G HA3 0.053 4.011 3.960 -0.004 0.000 0.279 575 G C -1.755 172.774 174.900 -0.618 0.000 1.297 575 G CA -0.599 43.982 45.100 -0.864 0.000 0.886 575 G HN 1.000 nan 8.290 nan 0.000 0.493 576 N N 0.458 119.052 118.700 -0.175 0.000 3.331 576 N HA 0.465 5.203 4.740 -0.004 0.000 0.303 576 N C -0.363 175.119 175.510 -0.046 0.000 1.326 576 N CA -0.200 52.742 53.050 -0.180 0.000 1.207 576 N CB -0.504 37.984 38.487 0.002 0.000 1.477 576 N HN 0.722 nan 8.380 nan 0.000 0.541 577 F N -2.250 117.514 119.950 -0.311 0.000 2.675 577 F HA 0.846 5.371 4.527 -0.004 0.000 0.324 577 F C 0.938 176.593 175.800 -0.241 0.000 1.106 577 F CA -0.294 57.577 58.000 -0.215 0.000 0.970 577 F CB 0.751 39.651 39.000 -0.167 0.000 1.385 577 F HN 0.267 nan 8.300 nan 0.000 0.489 578 G N 1.349 110.079 108.800 -0.117 0.000 2.591 578 G HA2 -0.376 3.581 3.960 -0.004 0.000 0.298 578 G HA3 -0.376 3.581 3.960 -0.004 0.000 0.298 578 G C 0.550 175.286 174.900 -0.273 0.000 1.195 578 G CA 0.686 45.645 45.100 -0.234 0.000 0.989 578 G HN 1.449 nan 8.290 nan 0.000 0.551 579 D N 1.001 121.194 120.400 -0.345 0.000 2.392 579 D HA 0.002 4.639 4.640 -0.004 0.000 0.228 579 D C 1.350 177.410 176.300 -0.399 0.000 1.003 579 D CA 1.324 55.151 54.000 -0.289 0.000 0.917 579 D CB -0.064 40.582 40.800 -0.257 0.000 0.890 579 D HN 0.603 nan 8.370 nan 0.000 0.532 580 K N -0.322 119.743 120.400 -0.557 0.000 2.676 580 K HA 0.389 4.707 4.320 -0.004 0.000 0.205 580 K C 1.044 177.442 176.600 -0.336 0.000 1.084 580 K CA 0.002 55.818 56.287 -0.785 0.000 1.057 580 K CB 1.211 32.910 32.500 -1.335 0.000 0.791 580 K HN 0.027 nan 8.250 nan 0.000 0.484 581 A N 0.614 123.337 122.820 -0.161 0.000 2.070 581 A HA -0.062 4.256 4.320 -0.004 0.000 0.220 581 A C 1.803 179.414 177.584 0.046 0.000 1.159 581 A CA 1.753 53.771 52.037 -0.032 0.000 0.656 581 A CB -0.270 18.722 19.000 -0.013 0.000 0.800 581 A HN 0.389 nan 8.150 nan 0.000 0.453 582 G N -2.450 106.423 108.800 0.122 0.000 3.233 582 G HA2 0.333 4.290 3.960 -0.004 0.000 0.234 582 G HA3 0.333 4.290 3.960 -0.004 0.000 0.234 582 G C -0.006 175.014 174.900 0.200 0.000 1.137 582 G CA -0.514 44.668 45.100 0.137 0.000 0.763 582 G HN 0.344 nan 8.290 nan 0.000 0.549 583 W N 0.898 122.127 121.300 -0.118 0.000 2.213 583 W HA 0.668 5.325 4.660 -0.004 0.000 0.356 583 W C 0.471 176.928 176.519 -0.102 0.000 1.273 583 W CA -0.688 56.577 57.345 -0.133 0.000 1.391 583 W CB 0.851 30.196 29.460 -0.191 0.000 1.187 583 W HN -0.146 nan 8.180 nan 0.000 0.649 584 S N -0.042 115.724 115.700 0.110 0.000 2.621 584 S HA 0.762 5.229 4.470 -0.004 0.000 0.302 584 S C -0.197 174.447 174.600 0.074 0.000 1.093 584 S CA -0.757 57.469 58.200 0.044 0.000 1.017 584 S CB 1.746 64.930 63.200 -0.027 0.000 1.077 584 S HN 0.392 nan 8.310 nan 0.000 0.517 585 T N -2.328 112.250 114.554 0.040 0.000 2.864 585 T HA 0.492 4.840 4.350 -0.004 0.000 0.299 585 T C 0.681 175.365 174.700 -0.027 0.000 1.166 585 T CA -0.431 61.699 62.100 0.050 0.000 1.007 585 T CB 1.133 70.070 68.868 0.116 0.000 1.219 585 T HN 0.537 nan 8.240 nan 0.000 0.506 586 T N -0.655 113.871 114.554 -0.047 0.000 3.148 586 T HA 0.108 4.455 4.350 -0.004 0.000 0.253 586 T C 1.737 176.291 174.700 -0.242 0.000 1.134 586 T CA 0.516 62.550 62.100 -0.110 0.000 1.051 586 T CB -0.419 68.408 68.868 -0.069 0.000 0.959 586 T HN 0.421 nan 8.240 nan 0.000 0.525 587 V N 0.397 120.141 119.914 -0.283 0.000 2.407 587 V HA 0.159 4.277 4.120 -0.004 0.000 0.245 587 V C 1.321 177.104 176.094 -0.518 0.000 1.041 587 V CA 0.984 62.954 62.300 -0.549 0.000 1.040 587 V CB -0.122 31.379 31.823 -0.536 0.000 0.671 587 V HN 0.601 nan 8.190 nan 0.000 0.455 588 S N 0.075 115.596 115.700 -0.299 0.000 2.556 588 S HA 0.433 4.901 4.470 -0.004 0.000 0.271 588 S C -0.709 173.809 174.600 -0.137 0.000 1.135 588 S CA -0.511 57.552 58.200 -0.228 0.000 0.858 588 S CB 1.539 64.621 63.200 -0.197 0.000 1.114 588 S HN 0.684 nan 8.310 nan 0.000 0.468 589 N N 2.005 120.635 118.700 -0.115 0.000 2.610 589 N HA 0.316 5.054 4.740 -0.004 0.000 0.307 589 N C -0.215 175.258 175.510 -0.062 0.000 1.813 589 N CA -0.641 52.362 53.050 -0.079 0.000 0.901 589 N CB 0.031 38.469 38.487 -0.080 0.000 1.354 589 N HN 0.599 nan 8.380 nan 0.000 0.491 590 N N -0.257 118.409 118.700 -0.056 0.000 1.926 590 N HA -0.045 4.693 4.740 -0.004 0.000 0.221 590 N C -1.099 174.391 175.510 -0.033 0.000 1.410 590 N CA -0.116 52.909 53.050 -0.042 0.000 0.711 590 N CB 0.454 38.914 38.487 -0.044 0.000 1.126 590 N HN 0.289 nan 8.380 nan 0.000 0.546 591 S N 0.055 115.735 115.700 -0.033 0.000 2.578 591 S HA 0.296 4.764 4.470 -0.004 0.000 0.272 591 S C -1.295 173.300 174.600 -0.008 0.000 1.145 591 S CA -0.935 57.253 58.200 -0.020 0.000 0.835 591 S CB 1.737 64.920 63.200 -0.027 0.000 1.104 591 S HN 0.301 nan 8.310 nan 0.000 0.458 592 Q N 0.456 120.262 119.800 0.010 0.000 2.299 592 Q HA 0.712 5.050 4.340 -0.004 0.000 0.246 592 Q C -0.063 175.965 176.000 0.047 0.000 0.935 592 Q CA -0.985 54.842 55.803 0.039 0.000 0.887 592 Q CB 1.231 30.000 28.738 0.052 0.000 1.223 592 Q HN 1.148 nan 8.270 nan 0.000 0.439 593 V N -1.258 118.722 119.914 0.110 0.000 2.823 593 V HA 0.727 4.845 4.120 -0.004 0.000 0.312 593 V C -1.207 175.048 176.094 0.269 0.000 1.072 593 V CA -0.999 61.415 62.300 0.190 0.000 0.937 593 V CB 1.955 33.909 31.823 0.218 0.000 1.013 593 V HN 0.894 nan 8.190 nan 0.000 0.430 594 K N 3.241 123.809 120.400 0.281 0.000 2.464 594 K HA 0.752 5.070 4.320 -0.004 0.000 0.253 594 K C -1.743 175.099 176.600 0.404 0.000 0.933 594 K CA -0.365 55.985 56.287 0.106 0.000 0.801 594 K CB 2.621 34.896 32.500 -0.375 0.000 1.271 594 K HN 0.972 nan 8.250 nan 0.000 0.430 595 W N -0.200 121.236 121.300 0.227 0.000 3.167 595 W HA 0.650 5.308 4.660 -0.004 0.000 0.324 595 W C -0.922 175.674 176.519 0.128 0.000 1.230 595 W CA -1.162 56.240 57.345 0.096 0.000 1.184 595 W CB 0.618 29.980 29.460 -0.162 0.000 1.414 595 W HN 0.621 nan 8.180 nan 0.000 0.551 596 G N 1.354 110.332 108.800 0.297 0.000 2.367 596 G HA2 0.561 4.519 3.960 -0.004 0.000 0.314 596 G HA3 0.561 4.519 3.960 -0.004 0.000 0.314 596 G C -1.235 173.895 174.900 0.384 0.000 1.130 596 G CA -0.818 44.430 45.100 0.246 0.000 0.864 596 G HN 0.523 nan 8.290 nan 0.000 0.486 597 S N -0.821 115.135 115.700 0.426 0.000 2.532 597 S HA 0.758 5.225 4.470 -0.004 0.000 0.301 597 S C -0.126 174.716 174.600 0.403 0.000 1.083 597 S CA -0.581 57.928 58.200 0.515 0.000 1.025 597 S CB 1.838 65.481 63.200 0.739 0.000 1.056 597 S HN 1.192 nan 8.310 nan 0.000 0.494 598 V N 0.362 120.469 119.914 0.322 0.000 3.049 598 V HA 0.784 4.901 4.120 -0.004 0.000 0.309 598 V C -1.440 174.772 176.094 0.197 0.000 1.148 598 V CA -1.058 61.358 62.300 0.193 0.000 0.990 598 V CB 1.699 33.545 31.823 0.037 0.000 1.039 598 V HN 0.663 nan 8.190 nan 0.000 0.430 599 L N 3.212 124.507 121.223 0.119 0.000 2.305 599 L HA 0.811 5.149 4.340 -0.004 0.000 0.284 599 L C -0.865 176.034 176.870 0.049 0.000 1.013 599 L CA -0.107 54.797 54.840 0.108 0.000 0.819 599 L CB 1.082 43.191 42.059 0.083 0.000 1.227 599 L HN 0.774 nan 8.230 nan 0.000 0.417 600 L N 3.790 125.042 121.223 0.048 0.000 2.371 600 L HA 0.626 4.964 4.340 -0.004 0.000 0.262 600 L C -0.356 176.559 176.870 0.076 0.000 1.006 600 L CA -0.793 54.072 54.840 0.043 0.000 0.818 600 L CB 2.205 44.288 42.059 0.039 0.000 1.354 600 L HN 0.541 nan 8.230 nan 0.000 0.415 601 E N 0.515 120.768 120.200 0.088 0.000 2.259 601 E HA 0.480 4.827 4.350 -0.004 0.000 0.257 601 E C -0.878 175.812 176.600 0.150 0.000 0.998 601 E CA -1.103 55.377 56.400 0.134 0.000 0.866 601 E CB 1.306 31.062 29.700 0.094 0.000 1.220 601 E HN 0.380 nan 8.360 nan 0.000 0.415 602 R N 0.030 120.635 120.500 0.175 0.000 2.585 602 R HA 0.109 4.446 4.340 -0.004 0.000 0.275 602 R C 0.919 177.269 176.300 0.084 0.000 1.018 602 R CA 1.246 57.429 56.100 0.139 0.000 1.072 602 R CB -0.023 30.320 30.300 0.072 0.000 0.953 602 R HN 0.917 nan 8.270 nan 0.000 0.419 603 G N 1.488 110.335 108.800 0.080 0.000 2.253 603 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.251 603 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.251 603 G C 0.151 175.082 174.900 0.051 0.000 0.998 603 G CA -0.033 45.098 45.100 0.052 0.000 0.621 603 G HN 0.583 nan 8.290 nan 0.000 0.524 604 Q N 0.590 120.426 119.800 0.060 0.000 2.312 604 Q HA 0.614 4.951 4.340 -0.004 0.000 0.236 604 Q C 0.401 176.437 176.000 0.061 0.000 0.965 604 Q CA 0.398 56.229 55.803 0.046 0.000 0.894 604 Q CB 1.517 30.277 28.738 0.036 0.000 1.225 604 Q HN 0.755 nan 8.270 nan 0.000 0.478 605 S N -0.937 114.792 115.700 0.048 0.000 2.671 605 S HA 0.878 5.345 4.470 -0.004 0.000 0.277 605 S C -1.567 173.068 174.600 0.058 0.000 1.165 605 S CA -0.879 57.369 58.200 0.080 0.000 0.822 605 S CB 1.818 65.074 63.200 0.094 0.000 1.150 605 S HN 0.712 nan 8.310 nan 0.000 0.479 606 A N 0.665 123.558 122.820 0.121 0.000 2.427 606 A HA 0.757 5.074 4.320 -0.004 0.000 0.298 606 A C -0.647 177.063 177.584 0.210 0.000 1.036 606 A CA -0.680 51.421 52.037 0.107 0.000 0.701 606 A CB 1.528 20.574 19.000 0.076 0.000 1.250 606 A HN 0.765 nan 8.150 nan 0.000 0.412 607 T N 2.223 116.867 114.554 0.150 0.000 2.772 607 T HA 0.603 4.950 4.350 -0.004 0.000 0.288 607 T C 0.133 174.905 174.700 0.119 0.000 0.994 607 T CA 0.112 62.307 62.100 0.158 0.000 0.951 607 T CB 1.159 70.088 68.868 0.101 0.000 0.933 607 T HN 1.130 nan 8.240 nan 0.000 0.447 608 A N 3.283 126.181 122.820 0.131 0.000 2.290 608 A HA 0.660 4.977 4.320 -0.004 0.000 0.310 608 A C 0.350 177.800 177.584 -0.222 0.000 1.202 608 A CA -0.566 51.401 52.037 -0.117 0.000 0.837 608 A CB 0.414 19.276 19.000 -0.230 0.000 1.139 608 A HN 0.664 nan 8.150 nan 0.000 0.509 609 T N 3.079 117.468 114.554 -0.276 0.000 2.791 609 T HA 0.489 4.837 4.350 -0.004 0.000 0.288 609 T C -1.220 173.351 174.700 -0.216 0.000 0.999 609 T CA 0.211 62.218 62.100 -0.155 0.000 0.952 609 T CB -0.017 68.804 68.868 -0.079 0.000 0.938 609 T HN 0.413 nan 8.240 nan 0.000 0.444 610 Y N 2.431 122.764 120.300 0.055 0.000 2.328 610 Y HA 0.550 5.097 4.550 -0.004 0.000 0.337 610 Y C 1.284 177.203 175.900 0.031 0.000 1.008 610 Y CA -0.831 57.303 58.100 0.056 0.000 1.129 610 Y CB 1.273 39.782 38.460 0.082 0.000 1.185 610 Y HN 0.660 nan 8.280 nan 0.000 0.476 611 T N -1.848 112.807 114.554 0.168 0.000 2.773 611 T HA 0.364 4.711 4.350 -0.004 0.000 0.278 611 T C -0.016 174.740 174.700 0.094 0.000 1.011 611 T CA -1.109 61.050 62.100 0.098 0.000 1.014 611 T CB 1.253 70.148 68.868 0.044 0.000 1.293 611 T HN 0.530 nan 8.240 nan 0.000 0.554 612 N N -0.208 118.530 118.700 0.063 0.000 2.740 612 N HA -0.138 4.600 4.740 -0.004 0.000 0.248 612 N C -0.891 174.656 175.510 0.061 0.000 1.062 612 N CA 0.279 53.360 53.050 0.053 0.000 0.704 612 N CB -1.874 36.641 38.487 0.046 0.000 0.968 612 N HN 0.695 nan 8.380 nan 0.000 0.547 613 L N 0.383 121.644 121.223 0.063 0.000 2.349 613 L HA 0.156 4.494 4.340 -0.004 0.000 0.275 613 L C 1.552 178.437 176.870 0.025 0.000 1.115 613 L CA -0.071 54.807 54.840 0.063 0.000 0.820 613 L CB 1.041 43.144 42.059 0.074 0.000 1.135 613 L HN 0.341 nan 8.230 nan 0.000 0.445 614 Q N 1.027 120.845 119.800 0.031 0.000 2.280 614 Q HA 0.169 4.507 4.340 -0.004 0.000 0.244 614 Q C 0.250 176.270 176.000 0.033 0.000 0.847 614 Q CA 0.038 55.857 55.803 0.026 0.000 0.945 614 Q CB 0.846 29.614 28.738 0.051 0.000 1.115 614 Q HN 0.628 nan 8.270 nan 0.000 0.513 615 N N 0.146 118.873 118.700 0.045 0.000 2.194 615 N HA 0.159 4.897 4.740 -0.004 0.000 0.231 615 N C -0.708 174.886 175.510 0.140 0.000 1.247 615 N CA 0.106 53.242 53.050 0.145 0.000 0.884 615 N CB 1.539 40.121 38.487 0.158 0.000 1.146 615 N HN -0.103 nan 8.380 nan 0.000 0.516 616 S N 0.574 116.218 115.700 -0.093 0.000 2.509 616 S HA 0.656 5.124 4.470 -0.004 0.000 0.297 616 S C -1.025 173.385 174.600 -0.317 0.000 1.118 616 S CA -0.360 57.857 58.200 0.028 0.000 1.074 616 S CB 1.128 64.472 63.200 0.240 0.000 1.038 616 S HN 0.130 nan 8.310 nan 0.000 0.498 617 Y N 0.328 120.750 120.300 0.204 0.000 2.625 617 Y HA 0.528 5.076 4.550 -0.004 0.000 0.338 617 Y C -1.106 174.929 175.900 0.226 0.000 1.123 617 Y CA -1.198 57.012 58.100 0.185 0.000 1.046 617 Y CB 1.207 39.738 38.460 0.120 0.000 1.299 617 Y HN 0.678 nan 8.280 nan 0.000 0.464 618 Y N 2.304 122.760 120.300 0.260 0.000 2.329 618 Y HA 0.418 4.966 4.550 -0.004 0.000 0.328 618 Y C -0.108 175.893 175.900 0.169 0.000 0.992 618 Y CA -1.592 56.621 58.100 0.189 0.000 1.151 618 Y CB 0.821 39.416 38.460 0.224 0.000 1.150 618 Y HN 0.767 nan 8.280 nan 0.000 0.450 619 N N 4.305 122.720 118.700 -0.476 0.000 2.721 619 N HA -0.206 4.532 4.740 -0.004 0.000 0.249 619 N C 1.027 176.479 175.510 -0.098 0.000 1.072 619 N CA 1.820 54.651 53.050 -0.365 0.000 0.710 619 N CB -1.175 36.978 38.487 -0.557 0.000 0.993 619 N HN 1.473 nan 8.380 nan 0.000 0.547 620 G N -0.966 107.835 108.800 0.002 0.000 2.205 620 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.261 620 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.261 620 G C 0.097 175.096 174.900 0.165 0.000 0.980 620 G CA 0.928 46.039 45.100 0.017 0.000 0.632 620 G HN 0.654 nan 8.290 nan 0.000 0.533 621 K N 1.083 121.609 120.400 0.209 0.000 2.234 621 K HA 0.447 4.765 4.320 -0.004 0.000 0.282 621 K C 0.703 177.515 176.600 0.353 0.000 1.039 621 K CA -0.687 55.750 56.287 0.250 0.000 0.928 621 K CB 0.484 33.087 32.500 0.172 0.000 1.039 621 K HN 0.184 nan 8.250 nan 0.000 0.470 622 K N 4.719 125.300 120.400 0.303 0.000 2.448 622 K HA 0.033 4.350 4.320 -0.004 0.000 0.278 622 K C -0.612 176.005 176.600 0.028 0.000 1.009 622 K CA 0.055 56.359 56.287 0.028 0.000 0.995 622 K CB 0.376 32.888 32.500 0.020 0.000 0.917 622 K HN 0.542 nan 8.250 nan 0.000 0.481 623 I N 4.033 124.573 120.570 -0.050 0.000 2.312 623 I HA 0.027 4.194 4.170 -0.004 0.000 0.290 623 I C 0.643 176.785 176.117 0.042 0.000 1.008 623 I CA -0.160 61.187 61.300 0.078 0.000 1.226 623 I CB 1.803 39.902 38.000 0.164 0.000 1.371 623 I HN 0.701 nan 8.210 nan 0.000 0.468 624 S N 4.585 120.335 115.700 0.083 0.000 2.497 624 S HA 0.130 4.597 4.470 -0.004 0.000 0.221 624 S C 0.432 175.081 174.600 0.082 0.000 1.037 624 S CA 0.218 58.457 58.200 0.066 0.000 0.920 624 S CB 0.264 63.501 63.200 0.062 0.000 0.800 624 S HN 0.615 nan 8.310 nan 0.000 0.505 625 K N 0.554 121.028 120.400 0.124 0.000 2.532 625 K HA 0.595 4.912 4.320 -0.004 0.000 0.265 625 K C -2.155 174.550 176.600 0.175 0.000 0.948 625 K CA -0.606 55.749 56.287 0.113 0.000 0.842 625 K CB 1.409 33.912 32.500 0.005 0.000 1.392 625 K HN 0.019 nan 8.250 nan 0.000 0.436 626 I N 2.846 123.499 120.570 0.139 0.000 2.569 626 I HA 0.302 4.469 4.170 -0.004 0.000 0.290 626 I C -1.052 175.205 176.117 0.234 0.000 1.088 626 I CA -1.171 60.167 61.300 0.064 0.000 1.047 626 I CB 2.278 40.137 38.000 -0.234 0.000 1.237 626 I HN 0.228 nan 8.210 nan 0.000 0.421 627 V N 6.247 126.323 119.914 0.269 0.000 2.384 627 V HA 0.377 4.494 4.120 -0.004 0.000 0.287 627 V C -1.279 174.987 176.094 0.286 0.000 1.020 627 V CA -0.664 61.784 62.300 0.247 0.000 0.850 627 V CB 1.588 33.549 31.823 0.229 0.000 0.987 627 V HN 0.472 nan 8.190 nan 0.000 0.436 628 Y N 4.569 124.955 120.300 0.143 0.000 2.346 628 Y HA 0.513 5.061 4.550 -0.004 0.000 0.332 628 Y C -0.164 175.705 175.900 -0.051 0.000 0.985 628 Y CA -1.176 56.975 58.100 0.085 0.000 1.112 628 Y CB 1.735 40.294 38.460 0.164 0.000 1.170 628 Y HN 0.594 nan 8.280 nan 0.000 0.447 629 K N 5.852 126.363 120.400 0.185 0.000 2.265 629 K HA 0.412 4.730 4.320 -0.004 0.000 0.267 629 K C -1.928 174.747 176.600 0.125 0.000 0.994 629 K CA -0.521 55.855 56.287 0.148 0.000 0.860 629 K CB 0.663 33.218 32.500 0.092 0.000 1.099 629 K HN 0.653 nan 8.250 nan 0.000 0.448 630 Y N 1.847 122.323 120.300 0.294 0.000 2.331 630 Y HA 0.281 4.829 4.550 -0.004 0.000 0.338 630 Y C 0.048 176.043 175.900 0.158 0.000 0.976 630 Y CA -0.577 57.679 58.100 0.259 0.000 1.137 630 Y CB 2.162 40.726 38.460 0.174 0.000 1.172 630 Y HN 0.405 nan 8.280 nan 0.000 0.478 631 T N 3.098 117.821 114.554 0.282 0.000 2.841 631 T HA 0.370 4.718 4.350 -0.004 0.000 0.283 631 T C -0.593 174.218 174.700 0.186 0.000 1.000 631 T CA -0.758 61.453 62.100 0.185 0.000 0.977 631 T CB 1.375 70.314 68.868 0.120 0.000 0.979 631 T HN 0.264 nan 8.240 nan 0.000 0.446 632 V N 3.782 123.792 119.914 0.161 0.000 2.439 632 V HA 0.082 4.200 4.120 -0.004 0.000 0.271 632 V C 0.779 176.978 176.094 0.175 0.000 1.040 632 V CA -0.483 61.928 62.300 0.186 0.000 1.002 632 V CB 0.437 32.378 31.823 0.196 0.000 1.000 632 V HN 0.823 nan 8.190 nan 0.000 0.477 633 D N 7.751 128.269 120.400 0.197 0.000 2.434 633 D HA 0.054 4.692 4.640 -0.004 0.000 0.252 633 D C -1.486 174.887 176.300 0.121 0.000 1.185 633 D CA -1.454 52.634 54.000 0.148 0.000 0.886 633 D CB 1.872 42.783 40.800 0.185 0.000 1.148 633 D HN 0.261 nan 8.370 nan 0.000 0.483 634 P HA -0.102 nan 4.420 nan 0.000 0.221 634 P C 0.730 178.021 177.300 -0.016 0.000 1.145 634 P CA 1.155 64.264 63.100 0.016 0.000 0.795 634 P CB 0.248 31.948 31.700 -0.000 0.000 0.775 635 K N -0.805 119.596 120.400 0.001 0.000 2.525 635 K HA 0.093 4.411 4.320 -0.004 0.000 0.192 635 K C 0.482 177.103 176.600 0.035 0.000 1.029 635 K CA 0.145 56.426 56.287 -0.011 0.000 1.029 635 K CB -0.223 32.253 32.500 -0.040 0.000 0.814 635 K HN 0.113 nan 8.250 nan 0.000 0.503 636 S N 1.544 117.293 115.700 0.081 0.000 2.558 636 S HA 0.014 4.482 4.470 -0.004 0.000 0.288 636 S C 0.680 175.196 174.600 -0.139 0.000 1.318 636 S CA 0.303 58.578 58.200 0.124 0.000 1.056 636 S CB 0.694 64.047 63.200 0.256 0.000 0.853 636 S HN 0.207 nan 8.310 nan 0.000 0.505 637 K N 1.199 121.567 120.400 -0.053 0.000 2.399 637 K HA 0.144 4.462 4.320 -0.004 0.000 0.204 637 K C -0.149 176.379 176.600 -0.120 0.000 1.023 637 K CA -0.212 56.004 56.287 -0.118 0.000 1.127 637 K CB -0.019 32.474 32.500 -0.012 0.000 0.856 637 K HN 0.655 nan 8.250 nan 0.000 0.514 638 F N 1.342 121.311 119.950 0.030 0.000 2.553 638 F HA 0.086 4.611 4.527 -0.004 0.000 0.356 638 F C 0.388 176.205 175.800 0.028 0.000 1.142 638 F CA -0.945 57.071 58.000 0.027 0.000 1.322 638 F CB 0.183 39.201 39.000 0.029 0.000 1.126 638 F HN -0.120 nan 8.300 nan 0.000 0.599 639 Q N 2.002 121.945 119.800 0.238 0.000 2.373 639 Q HA 0.471 4.809 4.340 -0.004 0.000 0.255 639 Q C 0.548 176.701 176.000 0.255 0.000 0.980 639 Q CA 0.568 56.459 55.803 0.146 0.000 0.882 639 Q CB 0.969 29.768 28.738 0.101 0.000 1.249 639 Q HN 1.252 nan 8.270 nan 0.000 0.438 640 G N 1.151 110.043 108.800 0.154 0.000 2.710 640 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.668 640 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.668 640 G C -0.408 174.642 174.900 0.251 0.000 1.320 640 G CA -0.535 44.675 45.100 0.183 0.000 0.860 640 G HN 0.572 nan 8.290 nan 0.000 0.538 641 Q N -0.337 119.602 119.800 0.231 0.000 2.246 641 Q HA 0.288 4.626 4.340 -0.004 0.000 0.222 641 Q C 0.762 176.940 176.000 0.297 0.000 0.851 641 Q CA 0.529 56.476 55.803 0.240 0.000 0.945 641 Q CB 0.701 29.509 28.738 0.116 0.000 1.122 641 Q HN 0.469 nan 8.270 nan 0.000 0.508 642 K N 0.056 120.596 120.400 0.234 0.000 2.221 642 K HA 0.695 5.012 4.320 -0.004 0.000 0.243 642 K C -0.783 175.764 176.600 -0.089 0.000 0.968 642 K CA -0.879 55.467 56.287 0.098 0.000 0.846 642 K CB 2.455 34.989 32.500 0.057 0.000 1.141 642 K HN -0.257 nan 8.250 nan 0.000 0.434 643 V N 1.320 121.188 119.914 -0.076 0.000 2.686 643 V HA 0.275 4.393 4.120 -0.004 0.000 0.306 643 V C -1.439 174.676 176.094 0.035 0.000 1.065 643 V CA -1.014 61.190 62.300 -0.160 0.000 0.894 643 V CB 2.094 33.784 31.823 -0.221 0.000 1.004 643 V HN 0.835 nan 8.190 nan 0.000 0.424 644 W N 6.666 127.902 121.300 -0.108 0.000 2.361 644 W HA 0.758 5.415 4.660 -0.004 0.000 0.309 644 W C -1.591 174.900 176.519 -0.046 0.000 1.122 644 W CA -1.151 56.166 57.345 -0.046 0.000 1.208 644 W CB 1.218 30.667 29.460 -0.019 0.000 1.246 644 W HN 0.418 nan 8.180 nan 0.000 0.490 645 L N 6.491 127.467 121.223 -0.411 0.000 2.325 645 L HA 0.681 5.018 4.340 -0.004 0.000 0.281 645 L C 0.308 176.753 176.870 -0.708 0.000 1.004 645 L CA -0.480 53.993 54.840 -0.611 0.000 0.823 645 L CB 1.808 43.681 42.059 -0.309 0.000 1.236 645 L HN 0.671 nan 8.230 nan 0.000 0.415 646 G N 6.008 114.206 108.800 -1.004 0.000 2.415 646 G HA2 0.525 4.482 3.960 -0.004 0.000 0.317 646 G HA3 0.525 4.482 3.960 -0.004 0.000 0.317 646 G C -0.670 173.757 174.900 -0.788 0.000 1.152 646 G CA -0.329 44.331 45.100 -0.734 0.000 0.956 646 G HN 0.351 nan 8.290 nan 0.000 0.458 647 I N 3.379 123.698 120.570 -0.419 0.000 2.307 647 I HA 0.302 4.469 4.170 -0.004 0.000 0.289 647 I C -0.271 175.748 176.117 -0.163 0.000 1.021 647 I CA -1.240 59.822 61.300 -0.397 0.000 1.224 647 I CB 0.394 38.253 38.000 -0.235 0.000 1.376 647 I HN 0.231 nan 8.210 nan 0.000 0.470 648 F N 3.926 123.989 119.950 0.189 0.000 2.471 648 F HA 0.094 4.619 4.527 -0.004 0.000 0.353 648 F C 2.160 178.126 175.800 0.277 0.000 1.113 648 F CA -0.215 57.953 58.000 0.280 0.000 1.262 648 F CB 0.371 39.506 39.000 0.226 0.000 1.146 648 F HN 0.586 nan 8.300 nan 0.000 0.578 649 T N -2.544 112.249 114.554 0.398 0.000 2.833 649 T HA -0.181 4.166 4.350 -0.004 0.000 0.269 649 T C 0.597 175.484 174.700 0.311 0.000 1.054 649 T CA 0.933 63.217 62.100 0.306 0.000 1.135 649 T CB -0.292 68.661 68.868 0.142 0.000 0.869 649 T HN 0.494 nan 8.240 nan 0.000 0.466 650 D N 3.390 123.937 120.400 0.246 0.000 2.365 650 D HA 0.175 4.812 4.640 -0.004 0.000 0.237 650 D C -1.226 175.107 176.300 0.055 0.000 1.190 650 D CA -2.605 51.468 54.000 0.122 0.000 0.867 650 D CB 1.657 42.502 40.800 0.075 0.000 1.050 650 D HN 0.103 nan 8.370 nan 0.000 0.491 651 P HA -0.188 nan 4.420 nan 0.000 0.218 651 P C 1.161 178.351 177.300 -0.184 0.000 1.146 651 P CA 1.279 64.080 63.100 -0.499 0.000 0.813 651 P CB -0.129 30.945 31.700 -1.044 0.000 0.778 652 T N -3.219 111.221 114.554 -0.191 0.000 3.072 652 T HA -0.000 4.348 4.350 -0.004 0.000 0.266 652 T C 1.848 176.511 174.700 -0.061 0.000 1.127 652 T CA 0.447 62.385 62.100 -0.270 0.000 1.107 652 T CB -1.013 67.640 68.868 -0.359 0.000 0.910 652 T HN 0.077 nan 8.240 nan 0.000 0.513 653 L N 0.385 121.625 121.223 0.029 0.000 2.509 653 L HA 0.318 4.656 4.340 -0.004 0.000 0.222 653 L C 2.035 179.063 176.870 0.264 0.000 1.123 653 L CA 0.360 55.277 54.840 0.128 0.000 0.856 653 L CB -0.943 41.067 42.059 -0.081 0.000 0.985 653 L HN 0.678 nan 8.230 nan 0.000 0.456 654 G N 0.301 109.185 108.800 0.140 0.000 2.523 654 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.271 654 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.271 654 G C -0.372 174.537 174.900 0.015 0.000 1.146 654 G CA -0.022 45.056 45.100 -0.036 0.000 0.961 654 G HN 0.173 nan 8.290 nan 0.000 0.549 655 V N -0.421 119.278 119.914 -0.358 0.000 3.178 655 V HA 0.720 4.838 4.120 -0.004 0.000 0.302 655 V C -1.710 174.118 176.094 -0.443 0.000 1.262 655 V CA -0.325 61.676 62.300 -0.498 0.000 1.030 655 V CB 2.040 33.368 31.823 -0.825 0.000 1.074 655 V HN 1.517 nan 8.190 nan 0.000 0.438 656 F N 4.491 124.097 119.950 -0.572 0.000 2.449 656 F HA 0.871 5.396 4.527 -0.003 0.000 0.342 656 F C 0.135 175.531 175.800 -0.674 0.000 1.127 656 F CA 0.011 57.739 58.000 -0.453 0.000 0.975 656 F CB 1.508 40.242 39.000 -0.442 0.000 1.146 656 F HN 0.770 nan 8.300 nan 0.000 0.444 657 A N 4.107 126.420 122.820 -0.846 0.000 2.331 657 A HA 0.747 5.065 4.320 -0.004 0.000 0.320 657 A C -0.909 176.377 177.584 -0.498 0.000 1.138 657 A CA -0.482 51.218 52.037 -0.561 0.000 0.790 657 A CB 1.399 20.214 19.000 -0.309 0.000 1.206 657 A HN 0.686 nan 8.150 nan 0.000 0.470 658 S N 0.658 116.213 115.700 -0.241 0.000 2.546 658 S HA 0.643 5.110 4.470 -0.004 0.000 0.272 658 S C -0.201 174.372 174.600 -0.046 0.000 1.140 658 S CA 0.334 58.518 58.200 -0.027 0.000 0.920 658 S CB 1.607 65.034 63.200 0.379 0.000 1.083 658 S HN 1.894 nan 8.310 nan 0.000 0.476 659 A N 3.183 125.932 122.820 -0.118 0.000 2.609 659 A HA 0.337 4.654 4.320 -0.004 0.000 0.286 659 A C -0.451 177.144 177.584 0.019 0.000 1.138 659 A CA -0.237 51.658 52.037 -0.237 0.000 0.960 659 A CB -0.174 18.359 19.000 -0.779 0.000 1.208 659 A HN 0.855 nan 8.150 nan 0.000 0.541 660 Y N 2.239 122.534 120.300 -0.008 0.000 2.569 660 Y HA 0.290 4.838 4.550 -0.004 0.000 0.332 660 Y C 1.113 177.024 175.900 0.019 0.000 1.120 660 Y CA 0.995 59.114 58.100 0.030 0.000 1.416 660 Y CB 0.791 39.296 38.460 0.075 0.000 1.210 660 Y HN 0.182 nan 8.280 nan 0.000 0.528 661 T N 1.611 115.918 114.554 -0.412 0.000 3.266 661 T HA 0.427 4.774 4.350 -0.004 0.000 0.278 661 T C 1.025 175.379 174.700 -0.576 0.000 1.010 661 T CA -0.009 61.853 62.100 -0.397 0.000 0.909 661 T CB -0.236 68.532 68.868 -0.167 0.000 1.122 661 T HN 1.183 nan 8.240 nan 0.000 0.536 662 G N 0.842 108.894 108.800 -1.247 0.000 2.213 662 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.226 662 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.226 662 G C -0.235 174.458 174.900 -0.344 0.000 0.992 662 G CA -0.375 44.257 45.100 -0.780 0.000 0.632 662 G HN 0.626 nan 8.290 nan 0.000 0.511 663 Q N 0.037 119.699 119.800 -0.230 0.000 2.421 663 Q HA 0.635 4.973 4.340 -0.004 0.000 0.280 663 Q C 0.394 176.522 176.000 0.212 0.000 1.085 663 Q CA -0.286 55.554 55.803 0.061 0.000 0.807 663 Q CB 2.364 31.108 28.738 0.010 0.000 1.405 663 Q HN 0.939 nan 8.270 nan 0.000 0.419 664 V N -1.581 118.452 119.914 0.198 0.000 3.003 664 V HA 0.518 4.635 4.120 -0.004 0.000 0.305 664 V C -0.136 176.025 176.094 0.111 0.000 1.078 664 V CA -0.331 62.070 62.300 0.168 0.000 1.083 664 V CB 0.704 32.589 31.823 0.103 0.000 1.039 664 V HN 0.737 nan 8.190 nan 0.000 0.481 665 E N 1.494 121.751 120.200 0.095 0.000 2.272 665 E HA 0.522 4.870 4.350 -0.004 0.000 0.269 665 E C -1.326 175.303 176.600 0.048 0.000 0.877 665 E CA -0.961 55.483 56.400 0.072 0.000 0.755 665 E CB 2.618 32.372 29.700 0.090 0.000 1.192 665 E HN 0.675 nan 8.360 nan 0.000 0.422 666 K N 1.585 122.007 120.400 0.037 0.000 2.087 666 K HA 0.286 4.604 4.320 -0.004 0.000 0.255 666 K C -0.002 176.611 176.600 0.023 0.000 0.988 666 K CA -0.685 55.617 56.287 0.024 0.000 0.915 666 K CB 0.570 33.084 32.500 0.023 0.000 1.043 666 K HN 0.509 nan 8.250 nan 0.000 0.457 667 N N 0.231 118.940 118.700 0.015 0.000 2.708 667 N HA -0.199 4.539 4.740 -0.004 0.000 0.249 667 N C -0.461 175.062 175.510 0.021 0.000 1.097 667 N CA 1.070 54.129 53.050 0.015 0.000 0.710 667 N CB -1.235 37.260 38.487 0.012 0.000 1.032 667 N HN 0.623 nan 8.380 nan 0.000 0.551 668 T N -0.535 114.035 114.554 0.027 0.000 2.948 668 T HA 0.694 5.042 4.350 -0.004 0.000 0.285 668 T C -0.069 174.651 174.700 0.033 0.000 1.019 668 T CA 0.312 62.439 62.100 0.046 0.000 1.013 668 T CB 1.612 70.523 68.868 0.072 0.000 1.117 668 T HN 0.451 nan 8.240 nan 0.000 0.533 669 S N 1.472 117.207 115.700 0.059 0.000 2.611 669 S HA 0.620 5.088 4.470 -0.004 0.000 0.270 669 S C -1.693 172.941 174.600 0.056 0.000 1.131 669 S CA -0.936 57.252 58.200 -0.020 0.000 0.826 669 S CB 0.854 64.080 63.200 0.043 0.000 1.095 669 S HN 0.919 nan 8.310 nan 0.000 0.461 670 I N 1.459 121.921 120.570 -0.180 0.000 2.586 670 I HA 0.701 4.869 4.170 -0.004 0.000 0.288 670 I C -2.262 173.667 176.117 -0.313 0.000 1.147 670 I CA -0.664 60.623 61.300 -0.022 0.000 1.047 670 I CB 1.029 39.001 38.000 -0.046 0.000 1.244 670 I HN 0.725 nan 8.210 nan 0.000 0.429 671 F N 7.526 127.549 119.950 0.121 0.000 2.540 671 F HA 0.605 5.130 4.527 -0.004 0.000 0.317 671 F C -0.462 175.400 175.800 0.103 0.000 1.104 671 F CA -0.705 57.336 58.000 0.069 0.000 0.913 671 F CB 2.076 41.103 39.000 0.044 0.000 1.170 671 F HN 0.079 nan 8.300 nan 0.000 0.450 672 I N 2.845 123.597 120.570 0.303 0.000 2.436 672 I HA 0.284 4.452 4.170 -0.004 0.000 0.289 672 I C -0.230 176.060 176.117 0.289 0.000 1.010 672 I CA -0.950 60.529 61.300 0.299 0.000 1.098 672 I CB 1.696 39.931 38.000 0.391 0.000 1.266 672 I HN 0.544 nan 8.210 nan 0.000 0.434 673 K N 6.398 126.947 120.400 0.248 0.000 2.249 673 K HA 0.323 4.641 4.320 -0.004 0.000 0.280 673 K C -0.514 176.240 176.600 0.257 0.000 1.033 673 K CA -0.329 56.077 56.287 0.198 0.000 0.946 673 K CB 0.873 33.438 32.500 0.109 0.000 1.005 673 K HN 0.562 nan 8.250 nan 0.000 0.469 674 N N 3.890 122.739 118.700 0.247 0.000 2.399 674 N HA 0.184 4.922 4.740 -0.004 0.000 0.280 674 N C -1.454 174.052 175.510 -0.006 0.000 1.008 674 N CA -0.560 52.640 53.050 0.249 0.000 0.894 674 N CB 1.937 40.720 38.487 0.493 0.000 1.273 674 N HN 0.562 nan 8.380 nan 0.000 0.486 675 E N 1.899 122.000 120.200 -0.165 0.000 2.224 675 E HA 0.455 4.802 4.350 -0.004 0.000 0.265 675 E C -1.227 175.140 176.600 -0.389 0.000 0.878 675 E CA -0.660 55.549 56.400 -0.318 0.000 0.759 675 E CB 1.506 31.123 29.700 -0.139 0.000 1.164 675 E HN 0.449 nan 8.360 nan 0.000 0.414 676 F N -1.031 118.768 119.950 -0.252 0.000 2.613 676 F HA 0.728 5.253 4.527 -0.004 0.000 0.310 676 F C -0.665 175.100 175.800 -0.058 0.000 1.085 676 F CA -0.941 56.909 58.000 -0.250 0.000 0.945 676 F CB 1.738 40.433 39.000 -0.508 0.000 1.298 676 F HN 0.041 nan 8.300 nan 0.000 0.455 677 T N 2.259 116.904 114.554 0.150 0.000 2.921 677 T HA 0.595 4.942 4.350 -0.004 0.000 0.297 677 T C -1.470 173.191 174.700 -0.065 0.000 1.013 677 T CA -0.421 61.680 62.100 0.001 0.000 0.990 677 T CB 1.143 69.909 68.868 -0.171 0.000 1.023 677 T HN 0.416 nan 8.240 nan 0.000 0.447 678 F N 2.086 121.820 119.950 -0.360 0.000 2.425 678 F HA 0.673 5.198 4.527 -0.004 0.000 0.331 678 F C -0.354 175.176 175.800 -0.450 0.000 1.085 678 F CA -0.937 56.914 58.000 -0.247 0.000 1.028 678 F CB 1.022 39.864 39.000 -0.263 0.000 1.177 678 F HN 0.471 nan 8.300 nan 0.000 0.487 679 Y N 0.407 120.745 120.300 0.062 0.000 2.485 679 Y HA 0.357 4.904 4.550 -0.004 0.000 0.345 679 Y C -0.059 175.870 175.900 0.048 0.000 0.998 679 Y CA -1.506 56.610 58.100 0.027 0.000 1.059 679 Y CB 1.167 39.636 38.460 0.015 0.000 1.234 679 Y HN 0.574 nan 8.280 nan 0.000 0.461 680 D N -0.602 119.905 120.400 0.180 0.000 2.478 680 D HA 0.077 4.714 4.640 -0.004 0.000 0.269 680 D C 0.813 177.191 176.300 0.130 0.000 1.232 680 D CA -0.424 53.660 54.000 0.140 0.000 1.059 680 D CB 0.458 41.326 40.800 0.113 0.000 1.104 680 D HN 0.677 nan 8.370 nan 0.000 0.566 681 E N -1.280 118.980 120.200 0.100 0.000 2.265 681 E HA -0.169 4.179 4.350 -0.004 0.000 0.196 681 E C 0.362 177.005 176.600 0.071 0.000 0.996 681 E CA 0.888 57.336 56.400 0.079 0.000 0.832 681 E CB 0.059 29.802 29.700 0.071 0.000 0.756 681 E HN 0.355 nan 8.360 nan 0.000 0.491 682 D N -1.029 119.418 120.400 0.079 0.000 2.328 682 D HA 0.055 4.693 4.640 -0.004 0.000 0.226 682 D C 0.932 177.278 176.300 0.076 0.000 1.066 682 D CA 0.763 54.803 54.000 0.068 0.000 0.861 682 D CB 0.694 41.532 40.800 0.064 0.000 0.912 682 D HN 0.341 nan 8.370 nan 0.000 0.521 683 G N 1.319 110.180 108.800 0.102 0.000 2.148 683 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.254 683 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.254 683 G C 0.343 175.390 174.900 0.244 0.000 0.981 683 G CA -0.005 45.166 45.100 0.117 0.000 0.670 683 G HN 0.116 nan 8.290 nan 0.000 0.528 684 K N 0.690 121.214 120.400 0.206 0.000 2.172 684 K HA 0.445 4.762 4.320 -0.004 0.000 0.276 684 K C -2.463 174.191 176.600 0.090 0.000 1.013 684 K CA -2.150 54.233 56.287 0.160 0.000 0.913 684 K CB 1.359 33.905 32.500 0.076 0.000 1.055 684 K HN 0.031 nan 8.250 nan 0.000 0.461 685 P HA 0.124 nan 4.420 nan 0.000 0.268 685 P C -0.209 176.900 177.300 -0.318 0.000 1.204 685 P CA 0.114 62.938 63.100 -0.461 0.000 0.768 685 P CB 0.377 31.842 31.700 -0.391 0.000 0.842 686 I N 3.095 123.408 120.570 -0.429 0.000 2.352 686 I HA 0.121 4.289 4.170 -0.004 0.000 0.290 686 I C 0.888 176.645 176.117 -0.600 0.000 1.036 686 I CA -0.286 60.755 61.300 -0.433 0.000 1.336 686 I CB 0.430 38.127 38.000 -0.504 0.000 1.407 686 I HN 0.273 nan 8.210 nan 0.000 0.497 687 N N 7.748 126.238 118.700 -0.350 0.000 2.602 687 N HA 0.164 4.902 4.740 -0.004 0.000 0.238 687 N C -0.660 174.728 175.510 -0.203 0.000 1.084 687 N CA -0.325 52.571 53.050 -0.257 0.000 0.952 687 N CB 0.108 38.535 38.487 -0.098 0.000 1.244 687 N HN 0.137 nan 8.380 nan 0.000 0.512 688 F N 1.125 120.877 119.950 -0.330 0.000 2.602 688 F HA 0.057 4.582 4.527 -0.004 0.000 0.367 688 F C 1.176 176.920 175.800 -0.094 0.000 1.126 688 F CA -0.075 57.684 58.000 -0.403 0.000 1.321 688 F CB 0.358 39.137 39.000 -0.369 0.000 1.094 688 F HN 0.404 nan 8.300 nan 0.000 0.594 689 D N 3.640 124.222 120.400 0.304 0.000 2.432 689 D HA 0.164 4.801 4.640 -0.004 0.000 0.265 689 D C -0.457 175.940 176.300 0.162 0.000 1.160 689 D CA -0.366 53.765 54.000 0.217 0.000 0.911 689 D CB -0.413 40.530 40.800 0.238 0.000 1.052 689 D HN 0.455 nan 8.370 nan 0.000 0.508 690 N N 1.421 120.168 118.700 0.079 0.000 2.738 690 N HA -0.169 4.569 4.740 -0.004 0.000 0.249 690 N C -0.477 175.017 175.510 -0.027 0.000 1.047 690 N CA 0.895 53.956 53.050 0.018 0.000 0.707 690 N CB -1.307 37.192 38.487 0.020 0.000 0.937 690 N HN 0.522 nan 8.380 nan 0.000 0.545 691 A N 0.141 122.882 122.820 -0.132 0.000 2.386 691 A HA 0.536 4.853 4.320 -0.004 0.000 0.248 691 A C 0.727 178.159 177.584 -0.253 0.000 1.082 691 A CA -0.172 51.689 52.037 -0.292 0.000 0.789 691 A CB 0.546 18.953 19.000 -0.988 0.000 1.025 691 A HN 0.337 nan 8.150 nan 0.000 0.490 692 L N 2.202 123.308 121.223 -0.196 0.000 2.265 692 L HA 0.343 4.680 4.340 -0.004 0.000 0.289 692 L C -0.605 176.189 176.870 -0.127 0.000 1.033 692 L CA -0.575 54.185 54.840 -0.134 0.000 0.814 692 L CB 1.071 43.079 42.059 -0.085 0.000 1.203 692 L HN 0.634 nan 8.230 nan 0.000 0.423 693 L N 3.297 124.461 121.223 -0.098 0.000 2.275 693 L HA 0.358 4.696 4.340 -0.004 0.000 0.288 693 L C 0.318 177.188 176.870 0.001 0.000 1.046 693 L CA 0.377 55.193 54.840 -0.040 0.000 0.805 693 L CB 1.743 43.803 42.059 0.001 0.000 1.193 693 L HN 0.526 nan 8.230 nan 0.000 0.426 694 S N 3.997 119.716 115.700 0.031 0.000 2.523 694 S HA 0.521 4.989 4.470 -0.004 0.000 0.275 694 S C -0.550 174.095 174.600 0.075 0.000 1.281 694 S CA -0.566 57.664 58.200 0.052 0.000 1.050 694 S CB 0.464 63.703 63.200 0.065 0.000 0.937 694 S HN 0.468 nan 8.310 nan 0.000 0.492 695 V N 5.239 125.204 119.914 0.085 0.000 2.289 695 V HA 0.673 4.791 4.120 -0.004 0.000 0.272 695 V C 0.435 176.606 176.094 0.128 0.000 1.026 695 V CA -0.394 61.964 62.300 0.098 0.000 0.807 695 V CB 0.257 32.129 31.823 0.082 0.000 1.044 695 V HN 1.005 nan 8.190 nan 0.000 0.443 696 A N 2.623 125.532 122.820 0.148 0.000 2.312 696 A HA 0.815 5.132 4.320 -0.004 0.000 0.310 696 A C 0.750 178.483 177.584 0.249 0.000 1.139 696 A CA -0.049 52.108 52.037 0.200 0.000 0.886 696 A CB 1.318 20.447 19.000 0.215 0.000 1.350 696 A HN 1.418 nan 8.150 nan 0.000 0.479 697 S N -1.597 114.313 115.700 0.351 0.000 3.631 697 S HA -0.120 4.348 4.470 -0.004 0.000 0.366 697 S C -0.162 174.652 174.600 0.356 0.000 0.993 697 S CA 0.754 59.210 58.200 0.427 0.000 1.167 697 S CB -1.822 61.630 63.200 0.420 0.000 0.909 697 S HN 0.637 nan 8.310 nan 0.000 0.478 698 L N 2.426 123.838 121.223 0.315 0.000 2.399 698 L HA 0.254 4.592 4.340 -0.004 0.000 0.257 698 L C 0.600 177.643 176.870 0.290 0.000 1.236 698 L CA -0.486 54.496 54.840 0.235 0.000 1.144 698 L CB -0.466 41.691 42.059 0.162 0.000 1.379 698 L HN 0.355 nan 8.230 nan 0.000 0.414 699 N N 2.417 121.310 118.700 0.322 0.000 2.458 699 N HA 0.182 4.920 4.740 -0.004 0.000 0.258 699 N C -0.039 175.619 175.510 0.247 0.000 1.219 699 N CA 0.164 53.422 53.050 0.346 0.000 0.902 699 N CB 0.550 39.205 38.487 0.279 0.000 1.076 699 N HN 0.375 nan 8.380 nan 0.000 0.455 700 R N 1.359 122.024 120.500 0.275 0.000 2.507 700 R HA 0.236 4.574 4.340 -0.004 0.000 0.298 700 R C -1.125 175.299 176.300 0.207 0.000 1.087 700 R CA -0.526 55.692 56.100 0.197 0.000 0.917 700 R CB 0.593 31.010 30.300 0.195 0.000 1.173 700 R HN 0.541 nan 8.270 nan 0.000 0.472 701 E N 0.533 120.787 120.200 0.091 0.000 2.284 701 E HA 0.134 4.482 4.350 -0.004 0.000 0.255 701 E C 0.597 177.205 176.600 0.014 0.000 1.052 701 E CA -0.375 56.039 56.400 0.024 0.000 0.904 701 E CB 0.565 30.130 29.700 -0.226 0.000 1.217 701 E HN 0.698 nan 8.360 nan 0.000 0.438 702 H N -0.157 118.921 119.070 0.014 0.000 2.489 702 H HA -0.071 4.482 4.556 -0.004 0.000 0.295 702 H C 0.663 176.003 175.328 0.020 0.000 1.082 702 H CA 1.869 57.938 56.048 0.036 0.000 1.295 702 H CB 0.041 29.825 29.762 0.037 0.000 1.380 702 H HN 0.365 nan 8.280 nan 0.000 0.548 703 N N -0.344 117.991 118.700 -0.609 0.000 2.143 703 N HA 0.076 4.814 4.740 -0.004 0.000 0.222 703 N C -0.513 174.866 175.510 -0.220 0.000 1.264 703 N CA 0.142 52.959 53.050 -0.389 0.000 0.897 703 N CB 0.857 39.028 38.487 -0.527 0.000 1.092 703 N HN 0.224 nan 8.380 nan 0.000 0.516 704 S N 0.401 115.994 115.700 -0.179 0.000 2.547 704 S HA 0.698 5.166 4.470 -0.004 0.000 0.281 704 S C -1.520 173.056 174.600 -0.039 0.000 1.118 704 S CA -0.682 57.456 58.200 -0.105 0.000 0.947 704 S CB 0.916 64.046 63.200 -0.118 0.000 1.053 704 S HN 0.175 nan 8.310 nan 0.000 0.482 705 I N 3.214 123.762 120.570 -0.036 0.000 2.447 705 I HA 0.405 4.573 4.170 -0.004 0.000 0.287 705 I C -0.216 175.891 176.117 -0.016 0.000 1.023 705 I CA -0.506 60.791 61.300 -0.005 0.000 1.083 705 I CB 1.932 39.894 38.000 -0.063 0.000 1.245 705 I HN 0.638 nan 8.210 nan 0.000 0.434 706 E N 8.274 128.500 120.200 0.042 0.000 2.197 706 E HA 0.679 5.027 4.350 -0.004 0.000 0.281 706 E C -1.038 175.612 176.600 0.082 0.000 0.995 706 E CA -0.595 55.824 56.400 0.032 0.000 0.808 706 E CB 1.332 31.076 29.700 0.073 0.000 1.093 706 E HN 0.624 nan 8.360 nan 0.000 0.394 707 M N 1.644 121.295 119.600 0.086 0.000 2.683 707 M HA 0.769 5.246 4.480 -0.004 0.000 0.274 707 M C -1.777 174.609 176.300 0.143 0.000 1.272 707 M CA -0.993 54.390 55.300 0.139 0.000 0.833 707 M CB 1.979 34.641 32.600 0.102 0.000 1.708 707 M HN 0.330 nan 8.290 nan 0.000 0.463 708 A N 1.611 124.501 122.820 0.116 0.000 2.365 708 A HA 0.967 5.284 4.320 -0.004 0.000 0.318 708 A C -1.020 176.664 177.584 0.167 0.000 1.091 708 A CA -0.579 51.517 52.037 0.098 0.000 0.763 708 A CB 1.266 20.280 19.000 0.023 0.000 1.248 708 A HN 0.967 nan 8.150 nan 0.000 0.442 709 K N 0.347 120.877 120.400 0.215 0.000 2.499 709 K HA 0.529 4.847 4.320 -0.004 0.000 0.284 709 K C -1.392 175.345 176.600 0.229 0.000 1.039 709 K CA -0.808 55.635 56.287 0.259 0.000 0.873 709 K CB 0.613 33.126 32.500 0.022 0.000 1.545 709 K HN 0.323 nan 8.250 nan 0.000 0.402 710 D N 0.790 121.210 120.400 0.034 0.000 2.740 710 D HA -0.192 4.445 4.640 -0.004 0.000 0.231 710 D C -0.971 175.429 176.300 0.168 0.000 1.194 710 D CA 1.448 55.448 54.000 0.000 0.000 0.673 710 D CB -1.376 39.426 40.800 0.003 0.000 0.995 710 D HN 0.491 nan 8.370 nan 0.000 0.411 711 Y N -1.764 118.601 120.300 0.108 0.000 2.549 711 Y HA 0.639 5.187 4.550 -0.004 0.000 0.339 711 Y C 0.467 176.246 175.900 -0.203 0.000 1.053 711 Y CA -1.377 56.722 58.100 -0.001 0.000 1.105 711 Y CB 0.892 39.361 38.460 0.014 0.000 1.258 711 Y HN -0.045 nan 8.280 nan 0.000 0.478 712 S N 0.475 115.926 115.700 -0.415 0.000 2.646 712 S HA 0.833 5.300 4.470 -0.004 0.000 0.276 712 S C 0.401 174.983 174.600 -0.029 0.000 1.222 712 S CA -0.090 57.830 58.200 -0.468 0.000 1.014 712 S CB 0.794 63.474 63.200 -0.867 0.000 0.991 712 S HN 2.103 nan 8.310 nan 0.000 0.533 713 G N 0.647 109.442 108.800 -0.008 0.000 2.660 713 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.215 713 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.215 713 G C -0.872 174.137 174.900 0.181 0.000 1.345 713 G CA -0.196 44.948 45.100 0.074 0.000 0.877 713 G HN 0.944 nan 8.290 nan 0.000 0.549 714 K N -0.641 119.848 120.400 0.148 0.000 2.345 714 K HA 0.587 4.904 4.320 -0.004 0.000 0.255 714 K C -0.532 176.160 176.600 0.153 0.000 0.934 714 K CA -0.938 55.461 56.287 0.186 0.000 0.801 714 K CB 1.256 33.812 32.500 0.094 0.000 1.137 714 K HN 0.649 nan 8.250 nan 0.000 0.424 715 F N 4.496 124.491 119.950 0.074 0.000 2.538 715 F HA 0.236 4.760 4.527 -0.004 0.000 0.371 715 F C -0.893 174.893 175.800 -0.024 0.000 1.087 715 F CA 0.056 58.028 58.000 -0.047 0.000 1.250 715 F CB 0.721 39.691 39.000 -0.050 0.000 1.110 715 F HN 0.099 nan 8.300 nan 0.000 0.570 716 V N 7.310 126.634 119.914 -0.984 0.000 2.407 716 V HA 0.240 4.358 4.120 -0.004 0.000 0.291 716 V C -0.131 175.277 176.094 -1.143 0.000 1.018 716 V CA -1.177 60.647 62.300 -0.794 0.000 0.842 716 V CB 1.344 32.939 31.823 -0.380 0.000 0.996 716 V HN 0.760 nan 8.190 nan 0.000 0.426 717 K N 4.592 124.463 120.400 -0.882 0.000 2.237 717 K HA 0.506 4.823 4.320 -0.004 0.000 0.270 717 K C -0.716 175.752 176.600 -0.220 0.000 1.015 717 K CA -0.405 55.611 56.287 -0.452 0.000 0.949 717 K CB 0.771 33.250 32.500 -0.034 0.000 0.976 717 K HN 0.596 nan 8.250 nan 0.000 0.472 718 I N 2.679 123.189 120.570 -0.099 0.000 2.336 718 I HA 0.026 4.193 4.170 -0.004 0.000 0.292 718 I C 0.358 176.435 176.117 -0.066 0.000 0.991 718 I CA -0.475 60.773 61.300 -0.086 0.000 1.227 718 I CB 1.720 39.716 38.000 -0.005 0.000 1.366 718 I HN 0.604 nan 8.210 nan 0.000 0.466 719 S N 4.551 120.172 115.700 -0.132 0.000 2.546 719 S HA 0.240 4.707 4.470 -0.004 0.000 0.290 719 S C 1.184 175.718 174.600 -0.111 0.000 1.290 719 S CA 0.918 59.054 58.200 -0.107 0.000 1.069 719 S CB 0.167 63.291 63.200 -0.127 0.000 0.846 719 S HN 1.075 nan 8.310 nan 0.000 0.495 720 G N 3.011 111.831 108.800 0.032 0.000 2.225 720 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.254 720 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.254 720 G C 0.349 175.524 174.900 0.457 0.000 0.988 720 G CA 0.432 45.649 45.100 0.196 0.000 0.625 720 G HN 1.228 nan 8.290 nan 0.000 0.527 721 S N 0.390 116.302 115.700 0.353 0.000 2.585 721 S HA 0.512 4.980 4.470 -0.004 0.000 0.273 721 S C 1.927 176.501 174.600 -0.043 0.000 1.339 721 S CA 0.915 59.285 58.200 0.285 0.000 1.028 721 S CB 1.093 64.427 63.200 0.223 0.000 0.906 721 S HN 1.464 nan 8.310 nan 0.000 0.528 722 S N 3.870 119.275 115.700 -0.492 0.000 2.481 722 S HA 0.102 4.570 4.470 -0.004 0.000 0.231 722 S C 0.675 175.118 174.600 -0.261 0.000 0.996 722 S CA 0.052 57.964 58.200 -0.479 0.000 0.942 722 S CB -0.327 62.351 63.200 -0.871 0.000 0.768 722 S HN 0.615 nan 8.310 nan 0.000 0.520 723 I N 2.758 123.219 120.570 -0.183 0.000 2.371 723 I HA 0.624 4.792 4.170 -0.004 0.000 0.290 723 I C 0.946 177.065 176.117 0.003 0.000 1.028 723 I CA -0.093 61.157 61.300 -0.085 0.000 1.345 723 I CB 0.191 38.202 38.000 0.017 0.000 1.407 723 I HN 0.332 nan 8.210 nan 0.000 0.501 724 G N 5.303 113.991 108.800 -0.186 0.000 2.921 724 G HA2 0.520 4.477 3.960 -0.004 0.000 0.291 724 G HA3 0.520 4.477 3.960 -0.004 0.000 0.291 724 G C -1.424 173.098 174.900 -0.630 0.000 1.370 724 G CA -0.451 44.521 45.100 -0.213 0.000 0.847 724 G HN 0.540 nan 8.290 nan 0.000 0.532 725 E N -0.314 119.560 120.200 -0.543 0.000 2.199 725 E HA 0.604 4.952 4.350 -0.004 0.000 0.269 725 E C -1.128 175.341 176.600 -0.219 0.000 0.899 725 E CA -0.751 55.356 56.400 -0.488 0.000 0.772 725 E CB 1.715 31.152 29.700 -0.437 0.000 1.155 725 E HN 0.432 nan 8.360 nan 0.000 0.408 726 K N 3.842 124.168 120.400 -0.122 0.000 2.565 726 K HA 0.217 4.535 4.320 -0.004 0.000 0.251 726 K C -0.956 175.697 176.600 0.088 0.000 0.956 726 K CA -0.536 55.742 56.287 -0.016 0.000 0.809 726 K CB 0.841 33.313 32.500 -0.046 0.000 1.267 726 K HN 0.672 nan 8.250 nan 0.000 0.438 727 N N 2.587 121.319 118.700 0.053 0.000 2.721 727 N HA -0.205 4.532 4.740 -0.004 0.000 0.249 727 N C 0.419 175.952 175.510 0.039 0.000 1.072 727 N CA 1.602 54.679 53.050 0.045 0.000 0.710 727 N CB -1.183 37.337 38.487 0.056 0.000 0.993 727 N HN 1.130 nan 8.380 nan 0.000 0.547 728 G N -1.329 107.495 108.800 0.040 0.000 2.155 728 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.257 728 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.257 728 G C 0.066 175.036 174.900 0.117 0.000 0.983 728 G CA 0.919 46.038 45.100 0.032 0.000 0.676 728 G HN 0.463 nan 8.290 nan 0.000 0.528 729 M N -0.168 119.522 119.600 0.151 0.000 2.465 729 M HA 0.622 5.100 4.480 -0.004 0.000 0.316 729 M C -0.077 176.340 176.300 0.194 0.000 1.121 729 M CA -0.765 54.663 55.300 0.213 0.000 0.934 729 M CB 2.309 35.023 32.600 0.190 0.000 1.692 729 M HN 0.008 nan 8.290 nan 0.000 0.444 730 I N 3.776 124.421 120.570 0.124 0.000 2.330 730 I HA 0.495 4.662 4.170 -0.004 0.000 0.289 730 I C -1.042 175.155 176.117 0.133 0.000 1.001 730 I CA -0.527 60.694 61.300 -0.131 0.000 1.193 730 I CB 0.441 38.260 38.000 -0.301 0.000 1.345 730 I HN 0.694 nan 8.210 nan 0.000 0.461 731 Y N 4.152 124.362 120.300 -0.151 0.000 2.925 731 Y HA 0.643 5.190 4.550 -0.004 0.000 0.349 731 Y C -0.927 174.933 175.900 -0.067 0.000 1.342 731 Y CA -1.840 56.222 58.100 -0.063 0.000 1.093 731 Y CB 0.626 39.077 38.460 -0.015 0.000 1.571 731 Y HN 0.382 nan 8.280 nan 0.000 0.438 732 A N 1.432 124.267 122.820 0.025 0.000 2.785 732 A HA 0.368 4.686 4.320 -0.004 0.000 0.294 732 A C 1.169 178.637 177.584 -0.194 0.000 1.597 732 A CA 0.341 52.320 52.037 -0.097 0.000 1.283 732 A CB -1.321 17.688 19.000 0.015 0.000 1.088 732 A HN 1.056 nan 8.150 nan 0.000 0.568 733 T N -1.015 113.225 114.554 -0.523 0.000 2.821 733 T HA -0.114 4.234 4.350 -0.004 0.000 0.267 733 T C 0.816 175.428 174.700 -0.146 0.000 1.046 733 T CA 1.818 63.588 62.100 -0.550 0.000 1.139 733 T CB -0.088 68.435 68.868 -0.576 0.000 0.871 733 T HN 0.513 nan 8.240 nan 0.000 0.454 734 D N 1.181 121.522 120.400 -0.099 0.000 2.423 734 D HA 0.160 4.798 4.640 -0.004 0.000 0.212 734 D C 1.139 177.447 176.300 0.013 0.000 1.060 734 D CA 0.898 54.883 54.000 -0.026 0.000 0.872 734 D CB 0.820 41.601 40.800 -0.031 0.000 1.012 734 D HN 0.640 nan 8.370 nan 0.000 0.503 735 T N -1.993 112.569 114.554 0.013 0.000 2.865 735 T HA 0.609 4.957 4.350 -0.004 0.000 0.294 735 T C -0.101 174.649 174.700 0.084 0.000 1.119 735 T CA -0.863 61.270 62.100 0.054 0.000 1.007 735 T CB 1.621 70.522 68.868 0.055 0.000 1.225 735 T HN -0.179 nan 8.240 nan 0.000 0.515 736 L N 1.550 122.853 121.223 0.134 0.000 2.469 736 L HA 0.527 4.865 4.340 -0.004 0.000 0.253 736 L C 0.655 177.663 176.870 0.231 0.000 1.143 736 L CA -0.983 53.973 54.840 0.193 0.000 0.804 736 L CB 0.370 42.571 42.059 0.236 0.000 1.214 736 L HN 1.002 nan 8.230 nan 0.000 0.476 737 N N -1.364 117.541 118.700 0.342 0.000 2.390 737 N HA 0.011 4.749 4.740 -0.004 0.000 0.259 737 N C 0.175 176.120 175.510 0.725 0.000 1.395 737 N CA -0.317 53.022 53.050 0.482 0.000 0.852 737 N CB -0.103 38.529 38.487 0.240 0.000 1.371 737 N HN 0.477 nan 8.380 nan 0.000 0.491 738 F N 1.323 121.507 119.950 0.391 0.000 2.220 738 F HA 0.420 4.944 4.527 -0.004 0.000 0.290 738 F C 0.364 176.307 175.800 0.237 0.000 1.080 738 F CA 0.711 58.904 58.000 0.321 0.000 1.318 738 F CB 0.389 39.546 39.000 0.263 0.000 1.063 738 F HN -0.032 nan 8.300 nan 0.000 0.498 739 K N 0.906 121.363 120.400 0.095 0.000 2.535 739 K HA 0.164 4.482 4.320 -0.004 0.000 0.250 739 K C -0.892 175.729 176.600 0.034 0.000 0.948 739 K CA -0.715 55.509 56.287 -0.105 0.000 0.796 739 K CB 1.569 34.032 32.500 -0.061 0.000 1.216 739 K HN 0.114 nan 8.250 nan 0.000 0.432 740 Q N 2.176 121.966 119.800 -0.017 0.000 2.304 740 Q HA 0.020 4.358 4.340 -0.004 0.000 0.315 740 Q C 0.660 176.661 176.000 0.002 0.000 1.075 740 Q CA 2.164 57.960 55.803 -0.013 0.000 0.988 740 Q CB 0.199 28.919 28.738 -0.030 0.000 1.146 740 Q HN 0.938 nan 8.270 nan 0.000 0.383 741 G N 3.282 112.082 108.800 -0.001 0.000 2.253 741 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.251 741 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.251 741 G C -0.391 174.537 174.900 0.046 0.000 0.998 741 G CA 0.298 45.405 45.100 0.012 0.000 0.621 741 G HN 0.651 nan 8.290 nan 0.000 0.524 742 E N 0.326 120.575 120.200 0.082 0.000 2.134 742 E HA 0.473 4.820 4.350 -0.004 0.000 0.278 742 E C 1.057 177.738 176.600 0.136 0.000 0.959 742 E CA -0.297 56.174 56.400 0.117 0.000 0.783 742 E CB 1.082 30.886 29.700 0.174 0.000 1.095 742 E HN 1.287 nan 8.360 nan 0.000 0.399 743 G N 2.841 111.708 108.800 0.112 0.000 2.203 743 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.263 743 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.263 743 G C 0.900 175.857 174.900 0.096 0.000 1.012 743 G CA 0.545 45.713 45.100 0.113 0.000 0.749 743 G HN 1.136 nan 8.290 nan 0.000 0.512 744 G N -1.719 107.124 108.800 0.071 0.000 2.159 744 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.256 744 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.256 744 G C 0.617 175.552 174.900 0.059 0.000 0.977 744 G CA 1.243 46.372 45.100 0.048 0.000 0.652 744 G HN 2.124 nan 8.290 nan 0.000 0.531 745 S N -0.525 115.235 115.700 0.100 0.000 2.549 745 S HA 0.397 4.864 4.470 -0.004 0.000 0.283 745 S C 1.637 176.220 174.600 -0.029 0.000 1.320 745 S CA 0.620 58.909 58.200 0.149 0.000 1.058 745 S CB 0.964 64.306 63.200 0.237 0.000 0.882 745 S HN 0.559 nan 8.310 nan 0.000 0.498 746 R N 3.631 124.003 120.500 -0.213 0.000 2.119 746 R HA 0.099 4.436 4.340 -0.004 0.000 0.222 746 R C -0.182 175.603 176.300 -0.859 0.000 1.088 746 R CA 0.708 56.371 56.100 -0.729 0.000 0.984 746 R CB 0.162 29.695 30.300 -1.278 0.000 0.884 746 R HN 0.676 nan 8.270 nan 0.000 0.447 747 W N -0.654 120.430 121.300 -0.360 0.000 3.029 747 W HA 0.332 4.990 4.660 -0.004 0.000 0.339 747 W C -0.902 175.635 176.519 0.030 0.000 1.198 747 W CA -0.860 56.369 57.345 -0.193 0.000 1.148 747 W CB 1.082 30.381 29.460 -0.268 0.000 1.451 747 W HN -0.287 nan 8.180 nan 0.000 0.564 748 T N 2.205 116.862 114.554 0.171 0.000 2.806 748 T HA 0.114 4.461 4.350 -0.004 0.000 0.290 748 T C 1.332 175.859 174.700 -0.288 0.000 0.966 748 T CA -0.505 61.475 62.100 -0.200 0.000 1.060 748 T CB 1.008 69.537 68.868 -0.565 0.000 0.927 748 T HN 0.358 nan 8.240 nan 0.000 0.485 749 M N 2.707 122.025 119.600 -0.470 0.000 2.279 749 M HA 0.016 4.494 4.480 -0.004 0.000 0.264 749 M C 0.323 176.236 176.300 -0.645 0.000 1.062 749 M CA 1.073 55.784 55.300 -0.982 0.000 1.099 749 M CB -0.882 31.320 32.600 -0.662 0.000 1.394 749 M HN 0.597 nan 8.290 nan 0.000 0.426 750 Y N -1.059 119.006 120.300 -0.393 0.000 2.457 750 Y HA 0.782 5.330 4.550 -0.004 0.000 0.333 750 Y C -0.077 175.707 175.900 -0.193 0.000 1.119 750 Y CA -2.650 55.290 58.100 -0.267 0.000 1.143 750 Y CB 0.404 38.742 38.460 -0.203 0.000 1.230 750 Y HN -0.085 nan 8.280 nan 0.000 0.469 751 K N 2.873 123.285 120.400 0.020 0.000 2.412 751 K HA 0.235 4.552 4.320 -0.004 0.000 0.281 751 K C -0.725 175.911 176.600 0.060 0.000 1.027 751 K CA 0.289 56.564 56.287 -0.020 0.000 0.989 751 K CB -0.014 32.476 32.500 -0.017 0.000 0.935 751 K HN 1.040 nan 8.250 nan 0.000 0.475 752 N N 0.322 119.010 118.700 -0.021 0.000 3.588 752 N HA 0.156 4.894 4.740 -0.004 0.000 0.340 752 N C -0.279 175.225 175.510 -0.011 0.000 1.609 752 N CA -0.587 52.475 53.050 0.020 0.000 0.811 752 N CB 0.054 38.566 38.487 0.042 0.000 2.184 752 N HN 0.209 nan 8.380 nan 0.000 0.577 753 S N -0.974 114.726 115.700 0.000 0.000 2.515 753 S HA 0.014 4.482 4.470 -0.004 0.000 0.231 753 S C 0.231 174.825 174.600 -0.010 0.000 0.987 753 S CA 0.439 58.637 58.200 -0.003 0.000 0.936 753 S CB -0.474 62.730 63.200 0.006 0.000 0.766 753 S HN 0.445 nan 8.310 nan 0.000 0.528 754 Q N 0.888 120.677 119.800 -0.019 0.000 2.299 754 Q HA 0.563 4.901 4.340 -0.004 0.000 0.246 754 Q C -0.102 175.896 176.000 -0.004 0.000 0.935 754 Q CA -0.490 55.312 55.803 -0.003 0.000 0.887 754 Q CB 0.726 29.465 28.738 0.002 0.000 1.223 754 Q HN 0.325 nan 8.270 nan 0.000 0.439 755 A N 1.120 123.956 122.820 0.026 0.000 2.462 755 A HA 0.456 4.774 4.320 -0.004 0.000 0.243 755 A C 1.153 178.723 177.584 -0.023 0.000 1.076 755 A CA 0.503 52.544 52.037 0.006 0.000 0.773 755 A CB -0.492 18.537 19.000 0.047 0.000 1.010 755 A HN 1.016 nan 8.150 nan 0.000 0.493 756 G N 1.393 110.062 108.800 -0.218 0.000 2.162 756 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.260 756 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.260 756 G C 0.576 175.201 174.900 -0.459 0.000 0.976 756 G CA 0.883 45.611 45.100 -0.619 0.000 0.655 756 G HN 2.064 nan 8.290 nan 0.000 0.533 757 S N -0.614 114.969 115.700 -0.195 0.000 2.593 757 S HA 0.558 5.026 4.470 -0.004 0.000 0.269 757 S C 1.508 175.996 174.600 -0.186 0.000 1.334 757 S CA 0.739 58.845 58.200 -0.158 0.000 1.015 757 S CB 1.670 64.771 63.200 -0.166 0.000 0.912 757 S HN 2.231 nan 8.310 nan 0.000 0.541 758 G N 1.214 109.874 108.800 -0.232 0.000 2.182 758 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.248 758 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.248 758 G C 0.514 175.292 174.900 -0.204 0.000 1.042 758 G CA 0.244 45.208 45.100 -0.228 0.000 0.775 758 G HN 1.139 nan 8.290 nan 0.000 0.501 759 W N -0.060 121.141 121.300 -0.166 0.000 2.421 759 W HA 0.116 4.774 4.660 -0.003 0.000 0.270 759 W C 0.219 176.697 176.519 -0.070 0.000 1.233 759 W CA 0.803 58.041 57.345 -0.179 0.000 1.226 759 W CB -0.078 29.286 29.460 -0.160 0.000 1.121 759 W HN 0.314 nan 8.180 nan 0.000 0.579 760 D N 2.549 122.570 120.400 -0.631 0.000 2.713 760 D HA 0.151 4.788 4.640 -0.004 0.000 0.229 760 D C -0.533 175.654 176.300 -0.188 0.000 1.136 760 D CA 0.183 53.862 54.000 -0.536 0.000 1.010 760 D CB -0.173 39.984 40.800 -1.071 0.000 1.084 760 D HN 0.091 nan 8.370 nan 0.000 0.495 761 S N -0.766 114.911 115.700 -0.037 0.000 2.537 761 S HA 0.258 4.725 4.470 -0.004 0.000 0.270 761 S C 1.022 175.637 174.600 0.026 0.000 1.142 761 S CA -0.298 57.881 58.200 -0.034 0.000 0.870 761 S CB 1.185 64.344 63.200 -0.068 0.000 1.112 761 S HN 0.059 nan 8.310 nan 0.000 0.466 762 S N 0.520 116.232 115.700 0.020 0.000 2.440 762 S HA -0.165 4.303 4.470 -0.004 0.000 0.238 762 S C 1.039 175.660 174.600 0.034 0.000 1.010 762 S CA 1.422 59.650 58.200 0.046 0.000 0.972 762 S CB -0.750 62.467 63.200 0.029 0.000 0.774 762 S HN 0.897 nan 8.310 nan 0.000 0.501 763 D N 1.241 121.646 120.400 0.008 0.000 2.379 763 D HA 0.282 4.920 4.640 -0.004 0.000 0.208 763 D C 0.672 176.968 176.300 -0.006 0.000 1.065 763 D CA 0.244 54.245 54.000 0.002 0.000 0.848 763 D CB -0.269 40.522 40.800 -0.014 0.000 0.949 763 D HN 0.480 nan 8.370 nan 0.000 0.509 764 A N 2.194 125.007 122.820 -0.012 0.000 2.546 764 A HA 0.237 4.555 4.320 -0.004 0.000 0.243 764 A C -1.388 176.170 177.584 -0.043 0.000 1.063 764 A CA -0.706 51.305 52.037 -0.044 0.000 0.757 764 A CB 0.441 19.418 19.000 -0.039 0.000 0.991 764 A HN -0.041 nan 8.150 nan 0.000 0.503 765 P HA -0.125 nan 4.420 nan 0.000 0.216 765 P C 0.576 177.842 177.300 -0.057 0.000 1.150 765 P CA 1.517 64.601 63.100 -0.026 0.000 0.837 765 P CB 0.045 31.715 31.700 -0.050 0.000 0.786 766 N N -1.352 117.146 118.700 -0.338 0.000 2.380 766 N HA 0.015 4.753 4.740 -0.004 0.000 0.255 766 N C 0.753 175.784 175.510 -0.799 0.000 1.158 766 N CA 0.091 52.589 53.050 -0.919 0.000 0.878 766 N CB -0.880 36.876 38.487 -1.218 0.000 1.138 766 N HN 0.035 nan 8.380 nan 0.000 0.509 767 S N -0.021 115.516 115.700 -0.271 0.000 2.474 767 S HA -0.107 4.361 4.470 -0.004 0.000 0.235 767 S C 1.468 176.092 174.600 0.040 0.000 0.997 767 S CA 0.021 58.257 58.200 0.060 0.000 0.949 767 S CB -0.964 62.326 63.200 0.151 0.000 0.766 767 S HN 0.605 nan 8.310 nan 0.000 0.517 768 W N -0.078 121.301 121.300 0.130 0.000 2.468 768 W HA -0.067 4.591 4.660 -0.004 0.000 0.262 768 W C 1.614 178.160 176.519 0.045 0.000 1.241 768 W CA 0.228 57.623 57.345 0.084 0.000 1.232 768 W CB -1.031 28.470 29.460 0.067 0.000 1.124 768 W HN 0.345 nan 8.180 nan 0.000 0.597 769 Y N 2.893 122.890 120.300 -0.505 0.000 2.333 769 Y HA 0.016 4.564 4.550 -0.004 0.000 0.290 769 Y C 2.306 177.858 175.900 -0.581 0.000 1.144 769 Y CA 2.031 59.812 58.100 -0.532 0.000 1.228 769 Y CB -0.635 37.315 38.460 -0.850 0.000 0.985 769 Y HN -0.082 nan 8.280 nan 0.000 0.542 770 G N -0.931 107.434 108.800 -0.726 0.000 3.690 770 G HA2 0.527 4.484 3.960 -0.004 0.000 0.283 770 G HA3 0.527 4.484 3.960 -0.004 0.000 0.283 770 G C -0.345 174.538 174.900 -0.030 0.000 1.057 770 G CA 0.313 45.076 45.100 -0.562 0.000 0.821 770 G HN 0.501 nan 8.290 nan 0.000 0.526 771 A N -1.034 121.808 122.820 0.036 0.000 2.485 771 A HA 1.017 5.335 4.320 -0.004 0.000 0.292 771 A C 0.078 177.755 177.584 0.156 0.000 1.147 771 A CA -0.166 51.955 52.037 0.139 0.000 0.750 771 A CB 1.621 20.732 19.000 0.185 0.000 1.331 771 A HN 0.968 nan 8.150 nan 0.000 0.419 772 G N -1.721 107.177 108.800 0.163 0.000 2.815 772 G HA2 0.845 4.802 3.960 -0.004 0.000 0.305 772 G HA3 0.845 4.802 3.960 -0.004 0.000 0.305 772 G C -0.904 174.021 174.900 0.043 0.000 1.277 772 G CA 0.188 45.371 45.100 0.140 0.000 0.795 772 G HN 2.049 nan 8.290 nan 0.000 0.528 773 A N -1.059 121.698 122.820 -0.104 0.000 2.587 773 A HA 0.805 5.122 4.320 -0.004 0.000 0.293 773 A C -1.589 175.911 177.584 -0.140 0.000 1.087 773 A CA -0.531 51.446 52.037 -0.100 0.000 0.692 773 A CB 1.302 20.228 19.000 -0.123 0.000 1.291 773 A HN 0.765 nan 8.150 nan 0.000 0.407 774 I N 1.141 121.665 120.570 -0.078 0.000 2.447 774 I HA 0.328 4.495 4.170 -0.004 0.000 0.287 774 I C -0.149 175.934 176.117 -0.057 0.000 1.023 774 I CA -0.484 60.778 61.300 -0.063 0.000 1.083 774 I CB 2.034 40.003 38.000 -0.052 0.000 1.245 774 I HN 0.704 nan 8.210 nan 0.000 0.434 775 K N 7.843 128.212 120.400 -0.052 0.000 2.316 775 K HA 0.543 4.861 4.320 -0.004 0.000 0.289 775 K C -0.903 175.683 176.600 -0.023 0.000 1.070 775 K CA -0.144 56.112 56.287 -0.052 0.000 0.928 775 K CB 0.640 33.111 32.500 -0.047 0.000 1.039 775 K HN 0.563 nan 8.250 nan 0.000 0.480 776 M N 1.835 121.405 119.600 -0.050 0.000 2.598 776 M HA 0.360 4.837 4.480 -0.004 0.000 0.317 776 M C -0.716 175.595 176.300 0.018 0.000 1.179 776 M CA -0.761 54.533 55.300 -0.010 0.000 0.936 776 M CB 2.415 35.028 32.600 0.021 0.000 1.713 776 M HN 0.474 nan 8.290 nan 0.000 0.460 777 S N 0.013 115.747 115.700 0.057 0.000 2.627 777 S HA 0.947 5.414 4.470 -0.004 0.000 0.283 777 S C -0.423 174.217 174.600 0.067 0.000 1.127 777 S CA -0.198 58.054 58.200 0.087 0.000 0.863 777 S CB 2.201 65.432 63.200 0.052 0.000 1.121 777 S HN 1.154 nan 8.310 nan 0.000 0.479 778 G N 2.181 111.004 108.800 0.038 0.000 2.699 778 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.686 778 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.686 778 G C -2.640 172.188 174.900 -0.121 0.000 1.301 778 G CA -0.334 44.746 45.100 -0.033 0.000 0.816 778 G HN 0.456 nan 8.290 nan 0.000 0.595 779 P HA 0.051 nan 4.420 nan 0.000 0.230 779 P C 0.154 177.331 177.300 -0.205 0.000 1.168 779 P CA 0.688 63.623 63.100 -0.275 0.000 0.793 779 P CB 0.246 31.805 31.700 -0.235 0.000 0.851 780 N N 1.349 119.975 118.700 -0.123 0.000 2.518 780 N HA 0.225 4.963 4.740 -0.004 0.000 0.254 780 N C -0.421 175.017 175.510 -0.120 0.000 0.979 780 N CA -0.220 52.767 53.050 -0.105 0.000 0.930 780 N CB 1.019 39.472 38.487 -0.056 0.000 1.152 780 N HN 0.068 nan 8.380 nan 0.000 0.505 781 N N 1.308 119.841 118.700 -0.279 0.000 2.381 781 N HA 0.511 5.248 4.740 -0.004 0.000 0.294 781 N C -1.040 173.969 175.510 -0.835 0.000 1.216 781 N CA -0.303 52.460 53.050 -0.478 0.000 0.803 781 N CB 2.243 40.587 38.487 -0.237 0.000 1.372 781 N HN 0.450 nan 8.380 nan 0.000 0.500 782 Y N -2.781 117.188 120.300 -0.553 0.000 2.656 782 Y HA 0.746 5.293 4.550 -0.004 0.000 0.334 782 Y C -1.185 174.685 175.900 -0.051 0.000 1.179 782 Y CA -1.088 56.746 58.100 -0.443 0.000 1.050 782 Y CB 0.962 39.259 38.460 -0.273 0.000 1.308 782 Y HN 0.240 nan 8.280 nan 0.000 0.456 783 V N 0.453 120.532 119.914 0.275 0.000 3.036 783 V HA 0.588 4.705 4.120 -0.004 0.000 0.280 783 V C -1.636 174.612 176.094 0.258 0.000 1.497 783 V CA -0.249 62.238 62.300 0.311 0.000 0.982 783 V CB 2.309 34.311 31.823 0.299 0.000 1.171 783 V HN 1.079 nan 8.190 nan 0.000 0.444 784 T N 5.351 120.029 114.554 0.207 0.000 2.771 784 T HA 0.726 5.074 4.350 -0.004 0.000 0.281 784 T C -0.669 174.100 174.700 0.115 0.000 0.982 784 T CA -0.298 61.892 62.100 0.150 0.000 0.978 784 T CB 1.333 70.251 68.868 0.083 0.000 0.930 784 T HN 0.730 nan 8.240 nan 0.000 0.447 785 V N 2.304 122.226 119.914 0.013 0.000 2.680 785 V HA 0.985 5.103 4.120 -0.004 0.000 0.309 785 V C 0.473 176.518 176.094 -0.082 0.000 1.052 785 V CA -0.508 61.682 62.300 -0.183 0.000 0.908 785 V CB 1.816 33.124 31.823 -0.858 0.000 1.001 785 V HN 1.102 nan 8.190 nan 0.000 0.431 786 G N 1.949 110.721 108.800 -0.046 0.000 2.495 786 G HA2 0.762 4.720 3.960 -0.004 0.000 0.294 786 G HA3 0.762 4.720 3.960 -0.004 0.000 0.294 786 G C -1.625 172.960 174.900 -0.525 0.000 1.397 786 G CA -0.045 44.791 45.100 -0.440 0.000 0.790 786 G HN 1.118 nan 8.290 nan 0.000 0.486 787 A N -0.553 121.890 122.820 -0.629 0.000 2.355 787 A HA 0.916 5.233 4.320 -0.004 0.000 0.317 787 A C -0.279 177.043 177.584 -0.436 0.000 1.094 787 A CA -0.164 51.648 52.037 -0.377 0.000 0.764 787 A CB 2.020 20.894 19.000 -0.211 0.000 1.230 787 A HN 1.489 nan 8.150 nan 0.000 0.448 788 T N 0.585 114.995 114.554 -0.241 0.000 2.900 788 T HA 0.553 4.900 4.350 -0.004 0.000 0.303 788 T C -0.127 174.532 174.700 -0.068 0.000 1.142 788 T CA -0.276 61.747 62.100 -0.128 0.000 1.007 788 T CB 1.129 70.009 68.868 0.021 0.000 1.156 788 T HN 0.674 nan 8.240 nan 0.000 0.490 789 S N 2.272 117.948 115.700 -0.040 0.000 2.560 789 S HA 0.349 4.816 4.470 -0.004 0.000 0.284 789 S C 1.697 176.278 174.600 -0.033 0.000 1.327 789 S CA -0.014 58.163 58.200 -0.039 0.000 1.055 789 S CB 0.891 64.080 63.200 -0.019 0.000 0.868 789 S HN 0.882 nan 8.310 nan 0.000 0.506 790 A N 2.984 125.779 122.820 -0.040 0.000 1.940 790 A HA -0.149 4.169 4.320 -0.004 0.000 0.219 790 A C 2.312 179.890 177.584 -0.010 0.000 1.176 790 A CA 2.106 54.128 52.037 -0.025 0.000 0.631 790 A CB -1.502 17.490 19.000 -0.014 0.000 0.814 790 A HN 0.924 nan 8.150 nan 0.000 0.446 791 T N -1.920 112.631 114.554 -0.005 0.000 2.977 791 T HA -0.120 4.228 4.350 -0.004 0.000 0.271 791 T C 1.352 176.054 174.700 0.003 0.000 1.105 791 T CA 1.389 63.491 62.100 0.004 0.000 1.116 791 T CB -0.488 68.384 68.868 0.008 0.000 0.878 791 T HN 0.448 nan 8.240 nan 0.000 0.509 792 N N 0.716 119.416 118.700 0.000 0.000 2.446 792 N HA 0.091 4.829 4.740 -0.004 0.000 0.179 792 N C 1.609 177.115 175.510 -0.007 0.000 1.054 792 N CA 0.502 53.555 53.050 0.005 0.000 0.905 792 N CB 0.168 38.670 38.487 0.026 0.000 0.973 792 N HN 0.389 nan 8.380 nan 0.000 0.448 793 V N 0.525 120.425 119.914 -0.022 0.000 2.949 793 V HA 0.222 4.340 4.120 -0.004 0.000 0.245 793 V C 0.839 176.926 176.094 -0.013 0.000 1.086 793 V CA 0.697 62.969 62.300 -0.046 0.000 1.097 793 V CB -0.166 31.585 31.823 -0.121 0.000 0.762 793 V HN 0.260 nan 8.190 nan 0.000 0.470 794 M N -0.914 118.689 119.600 0.005 0.000 2.682 794 M HA 0.623 5.101 4.480 -0.004 0.000 0.272 794 M C -3.285 173.029 176.300 0.022 0.000 1.232 794 M CA -1.654 53.659 55.300 0.022 0.000 0.849 794 M CB 2.231 34.857 32.600 0.043 0.000 1.695 794 M HN -0.259 nan 8.290 nan 0.000 0.481 795 P HA 0.113 nan 4.420 nan 0.000 0.274 795 P C 1.033 178.350 177.300 0.029 0.000 1.231 795 P CA -0.385 62.729 63.100 0.023 0.000 0.790 795 P CB 1.156 32.868 31.700 0.021 0.000 0.951 796 V N 0.399 120.330 119.914 0.029 0.000 2.546 796 V HA -0.253 3.865 4.120 -0.004 0.000 0.254 796 V C 2.140 178.256 176.094 0.037 0.000 1.076 796 V CA 2.372 64.693 62.300 0.035 0.000 1.087 796 V CB -2.347 29.497 31.823 0.035 0.000 0.674 796 V HN 0.640 nan 8.190 nan 0.000 0.470 797 S N 0.190 115.908 115.700 0.031 0.000 2.442 797 S HA -0.183 4.285 4.470 -0.004 0.000 0.236 797 S C 1.388 176.008 174.600 0.033 0.000 1.007 797 S CA 1.394 59.611 58.200 0.030 0.000 0.965 797 S CB -0.572 62.643 63.200 0.024 0.000 0.773 797 S HN 0.695 nan 8.310 nan 0.000 0.504 798 D N 0.789 121.211 120.400 0.037 0.000 2.339 798 D HA 0.272 4.910 4.640 -0.004 0.000 0.217 798 D C 0.289 176.620 176.300 0.051 0.000 1.050 798 D CA 0.221 54.246 54.000 0.041 0.000 0.856 798 D CB -0.004 40.822 40.800 0.044 0.000 0.922 798 D HN 0.473 nan 8.370 nan 0.000 0.518 799 M N 1.153 120.785 119.600 0.053 0.000 2.274 799 M HA 0.286 4.764 4.480 -0.004 0.000 0.344 799 M C -2.190 174.149 176.300 0.066 0.000 1.161 799 M CA -1.575 53.764 55.300 0.065 0.000 1.126 799 M CB 0.847 33.487 32.600 0.067 0.000 1.522 799 M HN -0.355 nan 8.290 nan 0.000 0.461 800 P HA 0.151 nan 4.420 nan 0.000 0.271 800 P C -1.149 176.200 177.300 0.081 0.000 1.218 800 P CA -0.341 62.805 63.100 0.076 0.000 0.780 800 P CB 0.523 32.277 31.700 0.090 0.000 0.901 801 V N 3.819 123.773 119.914 0.066 0.000 2.398 801 V HA 0.226 4.343 4.120 -0.004 0.000 0.286 801 V C 0.019 176.147 176.094 0.056 0.000 1.026 801 V CA -0.492 61.843 62.300 0.060 0.000 0.868 801 V CB 1.862 33.712 31.823 0.044 0.000 0.982 801 V HN 0.212 nan 8.190 nan 0.000 0.443 802 V N 7.454 127.397 119.914 0.050 0.000 2.313 802 V HA 0.319 4.436 4.120 -0.004 0.000 0.278 802 V C -2.297 173.797 176.094 0.002 0.000 1.017 802 V CA -2.070 60.250 62.300 0.033 0.000 0.823 802 V CB 1.491 33.330 31.823 0.026 0.000 1.010 802 V HN 0.761 nan 8.190 nan 0.000 0.443 803 P HA 0.115 nan 4.420 nan 0.000 0.257 803 P C 1.059 178.353 177.300 -0.009 0.000 1.162 803 P CA 1.666 64.769 63.100 0.006 0.000 0.762 803 P CB 0.300 32.008 31.700 0.014 0.000 0.753 804 G N 2.239 111.031 108.800 -0.014 0.000 2.175 804 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.244 804 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.244 804 G C -0.015 174.850 174.900 -0.058 0.000 0.982 804 G CA -0.225 44.862 45.100 -0.023 0.000 0.641 804 G HN 0.540 nan 8.290 nan 0.000 0.527 805 K N 0.527 120.867 120.400 -0.100 0.000 2.270 805 K HA 0.450 4.768 4.320 -0.004 0.000 0.255 805 K C -1.515 175.031 176.600 -0.089 0.000 0.936 805 K CA -0.907 55.250 56.287 -0.218 0.000 0.809 805 K CB 1.834 33.995 32.500 -0.564 0.000 1.131 805 K HN 0.067 nan 8.250 nan 0.000 0.427 806 D N 2.038 122.440 120.400 0.003 0.000 2.347 806 D HA 0.099 4.737 4.640 -0.004 0.000 0.235 806 D C 0.221 176.666 176.300 0.240 0.000 1.149 806 D CA -0.170 53.892 54.000 0.104 0.000 0.850 806 D CB 0.818 41.669 40.800 0.085 0.000 1.061 806 D HN 0.376 nan 8.370 nan 0.000 0.487 807 N N 1.581 120.405 118.700 0.206 0.000 2.573 807 N HA -0.116 4.621 4.740 -0.004 0.000 0.187 807 N C 1.447 177.005 175.510 0.081 0.000 1.107 807 N CA 0.743 53.906 53.050 0.190 0.000 0.918 807 N CB 0.042 38.604 38.487 0.126 0.000 0.966 807 N HN 0.538 nan 8.380 nan 0.000 0.448 808 T N -3.021 111.579 114.554 0.076 0.000 3.107 808 T HA 0.072 4.419 4.350 -0.004 0.000 0.249 808 T C 0.285 175.006 174.700 0.035 0.000 1.096 808 T CA -0.475 61.650 62.100 0.042 0.000 1.012 808 T CB 0.083 68.975 68.868 0.039 0.000 0.977 808 T HN -0.173 nan 8.240 nan 0.000 0.527 809 D N 2.695 123.130 120.400 0.059 0.000 2.571 809 D HA 0.268 4.906 4.640 -0.004 0.000 0.231 809 D C 0.994 177.296 176.300 0.004 0.000 1.133 809 D CA 0.647 54.678 54.000 0.052 0.000 0.862 809 D CB 0.659 41.525 40.800 0.110 0.000 1.179 809 D HN 0.479 nan 8.370 nan 0.000 0.474 810 G N 1.617 110.428 108.800 0.019 0.000 2.636 810 G HA2 0.398 4.356 3.960 -0.004 0.000 0.246 810 G HA3 0.398 4.356 3.960 -0.004 0.000 0.246 810 G C 0.012 174.913 174.900 0.001 0.000 1.216 810 G CA -0.383 44.726 45.100 0.016 0.000 0.854 810 G HN 0.541 nan 8.290 nan 0.000 0.572 811 K N -0.772 119.631 120.400 0.004 0.000 2.439 811 K HA 0.546 4.863 4.320 -0.004 0.000 0.260 811 K C -0.892 175.723 176.600 0.024 0.000 1.032 811 K CA -1.134 55.144 56.287 -0.015 0.000 0.882 811 K CB 1.843 34.309 32.500 -0.057 0.000 1.420 811 K HN 0.296 nan 8.250 nan 0.000 0.455 812 K N 1.598 121.987 120.400 -0.018 0.000 2.276 812 K HA 0.197 4.515 4.320 -0.004 0.000 0.283 812 K C -2.120 174.485 176.600 0.009 0.000 1.044 812 K CA -1.862 54.419 56.287 -0.010 0.000 0.944 812 K CB 0.974 33.298 32.500 -0.292 0.000 1.012 812 K HN 0.417 nan 8.250 nan 0.000 0.472 813 P HA 0.022 nan 4.420 nan 0.000 0.220 813 P C -1.579 175.706 177.300 -0.026 0.000 1.806 813 P CA -0.242 62.883 63.100 0.042 0.000 0.976 813 P CB -0.244 31.531 31.700 0.125 0.000 1.952 814 N N 1.328 119.980 118.700 -0.079 0.000 2.647 814 N HA 0.706 5.444 4.740 -0.004 0.000 0.266 814 N C -1.260 174.083 175.510 -0.279 0.000 1.373 814 N CA -1.239 51.703 53.050 -0.181 0.000 0.807 814 N CB 1.776 40.240 38.487 -0.038 0.000 1.513 814 N HN 0.083 nan 8.380 nan 0.000 0.505 815 I N -1.762 118.464 120.570 -0.573 0.000 2.800 815 I HA 0.451 4.619 4.170 -0.004 0.000 0.294 815 I C -2.254 173.498 176.117 -0.607 0.000 1.538 815 I CA -0.720 60.342 61.300 -0.396 0.000 1.010 815 I CB 1.443 39.341 38.000 -0.170 0.000 1.381 815 I HN 0.797 nan 8.210 nan 0.000 0.462 816 W N 8.713 129.849 121.300 -0.274 0.000 2.587 816 W HA 0.721 5.379 4.660 -0.003 0.000 0.324 816 W C -1.819 174.758 176.519 0.097 0.000 1.040 816 W CA -0.303 56.999 57.345 -0.072 0.000 1.222 816 W CB 1.159 30.775 29.460 0.260 0.000 1.381 816 W HN 0.496 nan 8.180 nan 0.000 0.483 817 Y N 2.200 121.696 120.300 -1.340 0.000 2.689 817 Y HA 0.771 5.319 4.550 -0.004 0.000 0.333 817 Y C -1.215 174.006 175.900 -1.131 0.000 1.208 817 Y CA -1.226 56.150 58.100 -1.208 0.000 1.055 817 Y CB 0.994 39.190 38.460 -0.440 0.000 1.304 817 Y HN 0.560 nan 8.280 nan 0.000 0.455 818 S N 1.427 116.848 115.700 -0.465 0.000 2.537 818 S HA 0.786 5.254 4.470 -0.004 0.000 0.271 818 S C -2.073 172.582 174.600 0.091 0.000 1.148 818 S CA -0.969 57.126 58.200 -0.175 0.000 0.868 818 S CB 1.551 64.644 63.200 -0.179 0.000 1.115 818 S HN 0.902 nan 8.310 nan 0.000 0.461 819 L N 3.142 124.466 121.223 0.168 0.000 2.343 819 L HA 0.648 4.986 4.340 -0.004 0.000 0.278 819 L C -0.532 176.428 176.870 0.150 0.000 0.996 819 L CA -0.485 54.452 54.840 0.163 0.000 0.831 819 L CB 1.125 43.296 42.059 0.186 0.000 1.232 819 L HN 0.975 nan 8.230 nan 0.000 0.413 820 N N 0.812 119.571 118.700 0.099 0.000 3.316 820 N HA 0.409 5.147 4.740 -0.004 0.000 0.300 820 N C 0.340 175.924 175.510 0.123 0.000 1.567 820 N CA -0.480 52.611 53.050 0.068 0.000 0.821 820 N CB 0.947 39.258 38.487 -0.293 0.000 1.748 820 N HN 0.239 nan 8.380 nan 0.000 0.603 821 G N -1.463 107.422 108.800 0.142 0.000 3.141 821 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.218 821 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.218 821 G C -0.075 174.860 174.900 0.057 0.000 1.170 821 G CA -0.239 44.927 45.100 0.109 0.000 0.769 821 G HN 0.536 nan 8.290 nan 0.000 0.546 822 K N 1.470 121.891 120.400 0.036 0.000 2.121 822 K HA 0.155 4.472 4.320 -0.004 0.000 0.235 822 K C -0.069 176.566 176.600 0.058 0.000 1.200 822 K CA -0.695 55.617 56.287 0.043 0.000 1.115 822 K CB -0.317 32.205 32.500 0.035 0.000 1.474 822 K HN 0.126 nan 8.250 nan 0.000 0.295 823 I N 3.208 123.807 120.570 0.048 0.000 2.668 823 I HA -0.070 4.097 4.170 -0.004 0.000 0.285 823 I C 0.790 176.953 176.117 0.078 0.000 1.168 823 I CA 0.345 61.673 61.300 0.048 0.000 1.424 823 I CB 0.640 38.650 38.000 0.017 0.000 1.377 823 I HN 0.451 nan 8.210 nan 0.000 0.560 824 R N 5.991 126.562 120.500 0.117 0.000 2.297 824 R HA 0.314 4.651 4.340 -0.004 0.000 0.197 824 R C 0.513 176.947 176.300 0.223 0.000 0.943 824 R CA 0.489 56.702 56.100 0.187 0.000 1.038 824 R CB -1.286 29.160 30.300 0.243 0.000 0.957 824 R HN 0.716 nan 8.270 nan 0.000 0.484 825 A N 1.435 124.320 122.820 0.108 0.000 2.406 825 A HA 0.309 4.627 4.320 -0.004 0.000 0.243 825 A C 0.668 178.246 177.584 -0.009 0.000 1.082 825 A CA -0.350 51.684 52.037 -0.004 0.000 0.786 825 A CB 0.375 19.336 19.000 -0.065 0.000 1.029 825 A HN 0.091 nan 8.150 nan 0.000 0.495 826 V N -0.088 119.772 119.914 -0.090 0.000 2.743 826 V HA 0.415 4.532 4.120 -0.004 0.000 0.301 826 V C 0.321 176.375 176.094 -0.068 0.000 1.057 826 V CA -0.568 61.699 62.300 -0.054 0.000 1.006 826 V CB 0.925 32.703 31.823 -0.075 0.000 1.024 826 V HN 0.966 nan 8.190 nan 0.000 0.473 827 N N 0.592 119.263 118.700 -0.048 0.000 2.721 827 N HA -0.141 4.597 4.740 -0.004 0.000 0.249 827 N C -0.183 175.297 175.510 -0.051 0.000 1.072 827 N CA 0.985 54.001 53.050 -0.056 0.000 0.710 827 N CB -1.298 37.138 38.487 -0.086 0.000 0.993 827 N HN 0.749 nan 8.380 nan 0.000 0.547 828 V N 1.164 121.055 119.914 -0.038 0.000 2.455 828 V HA 0.194 4.311 4.120 -0.004 0.000 0.273 828 V C -1.578 174.497 176.094 -0.032 0.000 1.045 828 V CA -1.032 61.246 62.300 -0.037 0.000 0.976 828 V CB 0.936 32.741 31.823 -0.029 0.000 0.993 828 V HN 0.015 nan 8.190 nan 0.000 0.475 829 P HA 0.235 nan 4.420 nan 0.000 0.267 829 P C -0.589 176.690 177.300 -0.035 0.000 1.205 829 P CA -0.054 63.022 63.100 -0.039 0.000 0.765 829 P CB 0.449 32.122 31.700 -0.045 0.000 0.828 830 K N 1.622 122.003 120.400 -0.033 0.000 2.221 830 K HA 0.447 4.765 4.320 -0.004 0.000 0.258 830 K C -0.868 175.709 176.600 -0.039 0.000 0.944 830 K CA -1.037 55.234 56.287 -0.026 0.000 0.823 830 K CB 1.815 34.308 32.500 -0.011 0.000 1.113 830 K HN 0.114 nan 8.250 nan 0.000 0.431 831 V N 2.802 122.693 119.914 -0.038 0.000 2.432 831 V HA 0.063 4.180 4.120 -0.004 0.000 0.271 831 V C 1.141 177.206 176.094 -0.049 0.000 1.046 831 V CA 0.093 62.364 62.300 -0.050 0.000 0.945 831 V CB 0.707 32.493 31.823 -0.060 0.000 0.992 831 V HN 1.079 nan 8.190 nan 0.000 0.471 832 T N 0.746 115.260 114.554 -0.067 0.000 2.958 832 T HA 0.236 4.584 4.350 -0.004 0.000 0.256 832 T C 0.506 175.138 174.700 -0.113 0.000 0.983 832 T CA -0.336 61.696 62.100 -0.114 0.000 0.924 832 T CB 0.403 69.204 68.868 -0.112 0.000 1.136 832 T HN 0.360 nan 8.240 nan 0.000 0.506 833 K N 2.920 123.295 120.400 -0.042 0.000 2.240 833 K HA 0.428 4.746 4.320 -0.004 0.000 0.271 833 K C -0.390 176.275 176.600 0.109 0.000 1.018 833 K CA -0.256 56.039 56.287 0.014 0.000 0.874 833 K CB 2.208 34.727 32.500 0.032 0.000 1.098 833 K HN 0.594 nan 8.250 nan 0.000 0.458 834 E N 2.686 122.907 120.200 0.035 0.000 2.313 834 E HA 0.040 4.387 4.350 -0.004 0.000 0.276 834 E C -0.667 175.858 176.600 -0.125 0.000 1.031 834 E CA -0.476 55.916 56.400 -0.012 0.000 0.857 834 E CB 0.882 30.574 29.700 -0.012 0.000 1.040 834 E HN 0.271 nan 8.360 nan 0.000 0.408 835 K N 6.182 126.321 120.400 -0.435 0.000 2.316 835 K HA 0.213 4.530 4.320 -0.004 0.000 0.289 835 K C -2.076 174.317 176.600 -0.344 0.000 1.070 835 K CA -1.737 54.068 56.287 -0.803 0.000 0.928 835 K CB 0.650 32.336 32.500 -1.358 0.000 1.039 835 K HN 0.400 nan 8.250 nan 0.000 0.480 836 P HA 0.010 nan 4.420 nan 0.000 0.272 836 P C -0.684 176.650 177.300 0.058 0.000 1.223 836 P CA -0.278 62.773 63.100 -0.082 0.000 0.784 836 P CB 0.939 32.559 31.700 -0.132 0.000 0.923 837 T N -0.800 113.832 114.554 0.129 0.000 2.928 837 T HA 0.464 4.811 4.350 -0.004 0.000 0.284 837 T C -2.560 172.265 174.700 0.208 0.000 1.008 837 T CA -2.432 59.757 62.100 0.148 0.000 1.057 837 T CB 0.128 69.040 68.868 0.073 0.000 1.018 837 T HN 0.162 nan 8.240 nan 0.000 0.493 838 P HA 0.253 nan 4.420 nan 0.000 0.263 838 P C -2.361 174.914 177.300 -0.043 0.000 1.195 838 P CA -0.752 62.263 63.100 -0.143 0.000 0.762 838 P CB -0.567 31.058 31.700 -0.125 0.000 0.799 839 P HA 0.010 nan 4.420 nan 0.000 0.265 839 P C -0.703 176.726 177.300 0.215 0.000 1.193 839 P CA 0.216 63.384 63.100 0.114 0.000 0.765 839 P CB 0.402 32.130 31.700 0.048 0.000 0.823 840 V N 4.361 124.379 119.914 0.172 0.000 2.364 840 V HA 0.181 4.299 4.120 -0.004 0.000 0.272 840 V C 0.671 176.683 176.094 -0.136 0.000 1.036 840 V CA -0.577 61.747 62.300 0.039 0.000 0.880 840 V CB 0.777 32.608 31.823 0.013 0.000 0.991 840 V HN 0.452 nan 8.190 nan 0.000 0.460 841 K N 7.656 127.773 120.400 -0.473 0.000 2.379 841 K HA 0.280 4.597 4.320 -0.004 0.000 0.284 841 K C -1.940 174.415 176.600 -0.409 0.000 1.044 841 K CA -1.153 54.519 56.287 -1.025 0.000 0.974 841 K CB 0.775 32.684 32.500 -0.985 0.000 0.962 841 K HN 0.503 nan 8.250 nan 0.000 0.474 842 P HA 0.069 nan 4.420 nan 0.000 0.274 842 P C -0.922 176.423 177.300 0.074 0.000 1.246 842 P CA -0.379 62.701 63.100 -0.032 0.000 0.795 842 P CB 0.779 32.502 31.700 0.040 0.000 1.006 843 T N 0.555 115.159 114.554 0.085 0.000 2.767 843 T HA 0.482 4.829 4.350 -0.004 0.000 0.284 843 T C 0.166 174.768 174.700 -0.163 0.000 0.973 843 T CA -0.271 61.831 62.100 0.004 0.000 0.996 843 T CB 0.863 69.708 68.868 -0.038 0.000 0.927 843 T HN 0.542 nan 8.240 nan 0.000 0.456 844 A N 6.117 128.696 122.820 -0.401 0.000 2.546 844 A HA 0.402 4.719 4.320 -0.004 0.000 0.243 844 A C -1.608 175.688 177.584 -0.480 0.000 1.063 844 A CA -1.032 50.414 52.037 -0.986 0.000 0.757 844 A CB -0.455 18.180 19.000 -0.608 0.000 0.991 844 A HN 0.598 nan 8.150 nan 0.000 0.503 845 P HA 0.028 nan 4.420 nan 0.000 0.266 845 P C 0.217 177.522 177.300 0.007 0.000 1.195 845 P CA 0.140 63.150 63.100 -0.150 0.000 0.768 845 P CB 0.317 31.923 31.700 -0.156 0.000 0.838 846 T N 2.119 116.685 114.554 0.019 0.000 2.902 846 T HA 0.090 4.437 4.350 -0.004 0.000 0.301 846 T C 0.674 175.373 174.700 -0.000 0.000 1.012 846 T CA -0.540 61.558 62.100 -0.003 0.000 1.151 846 T CB -0.156 68.691 68.868 -0.034 0.000 0.946 846 T HN 0.465 nan 8.240 nan 0.000 0.542 847 K N 6.094 126.423 120.400 -0.119 0.000 2.469 847 K HA 0.196 4.514 4.320 -0.004 0.000 0.274 847 K C -2.281 174.010 176.600 -0.515 0.000 0.983 847 K CA -1.184 54.863 56.287 -0.401 0.000 0.974 847 K CB -0.117 32.211 32.500 -0.287 0.000 0.913 847 K HN 0.361 nan 8.250 nan 0.000 0.493 848 P HA 0.037 nan 4.420 nan 0.000 0.275 848 P C -0.898 175.961 177.300 -0.734 0.000 1.227 848 P CA -0.353 62.296 63.100 -0.752 0.000 0.781 848 P CB 0.945 32.060 31.700 -0.974 0.000 0.906 849 T N 3.484 117.736 114.554 -0.504 0.000 2.762 849 T HA 0.304 4.652 4.350 -0.004 0.000 0.303 849 T C -0.339 174.193 174.700 -0.279 0.000 0.977 849 T CA 0.108 62.008 62.100 -0.334 0.000 0.961 849 T CB -0.482 68.284 68.868 -0.169 0.000 0.944 849 T HN 0.171 nan 8.240 nan 0.000 0.481 850 Y N 2.572 122.832 120.300 -0.066 0.000 2.352 850 Y HA 0.416 4.964 4.550 -0.004 0.000 0.326 850 Y C 0.949 176.827 175.900 -0.035 0.000 1.166 850 Y CA -1.726 56.345 58.100 -0.048 0.000 1.182 850 Y CB 0.920 39.351 38.460 -0.049 0.000 1.216 850 Y HN 0.581 nan 8.280 nan 0.000 0.474 851 E N -0.134 120.160 120.200 0.157 0.000 2.238 851 E HA 0.533 4.881 4.350 -0.004 0.000 0.267 851 E C -1.057 175.572 176.600 0.050 0.000 0.887 851 E CA -1.104 55.340 56.400 0.073 0.000 0.769 851 E CB 1.798 31.526 29.700 0.047 0.000 1.187 851 E HN 0.540 nan 8.360 nan 0.000 0.416 852 T N -0.060 114.511 114.554 0.028 0.000 2.909 852 T HA 0.269 4.616 4.350 -0.004 0.000 0.286 852 T C 0.052 174.755 174.700 0.005 0.000 1.002 852 T CA -0.844 61.262 62.100 0.010 0.000 1.074 852 T CB 1.148 70.019 68.868 0.006 0.000 0.984 852 T HN 0.487 nan 8.240 nan 0.000 0.495 853 E N 1.350 121.549 120.200 -0.003 0.000 2.331 853 E HA 0.256 4.604 4.350 -0.004 0.000 0.272 853 E C -0.139 176.459 176.600 -0.003 0.000 1.036 853 E CA -0.624 55.773 56.400 -0.003 0.000 0.864 853 E CB 1.048 30.743 29.700 -0.008 0.000 1.035 853 E HN 0.506 nan 8.360 nan 0.000 0.408 854 K N 3.282 123.681 120.400 -0.002 0.000 2.118 854 K HA 0.288 4.606 4.320 -0.004 0.000 0.267 854 K C -2.197 174.401 176.600 -0.003 0.000 0.991 854 K CA -1.835 54.451 56.287 -0.002 0.000 0.916 854 K CB 0.693 33.192 32.500 -0.002 0.000 1.041 854 K HN 0.339 nan 8.250 nan 0.000 0.455 855 P HA 0.001 nan 4.420 nan 0.000 0.271 855 P C -0.580 176.718 177.300 -0.003 0.000 1.216 855 P CA -0.475 62.623 63.100 -0.003 0.000 0.771 855 P CB 0.578 32.276 31.700 -0.003 0.000 0.864 856 L N 4.072 125.293 121.223 -0.003 0.000 2.461 856 L HA 0.088 4.426 4.340 -0.004 0.000 0.272 856 L C 0.860 177.728 176.870 -0.003 0.000 1.197 856 L CA 0.497 55.335 54.840 -0.003 0.000 0.836 856 L CB -0.065 41.992 42.059 -0.003 0.000 1.105 856 L HN 0.246 nan 8.230 nan 0.000 0.477 857 K N 5.681 126.078 120.400 -0.004 0.000 2.298 857 K HA 0.297 4.614 4.320 -0.004 0.000 0.280 857 K C -2.278 174.320 176.600 -0.003 0.000 1.032 857 K CA -1.560 54.724 56.287 -0.004 0.000 0.958 857 K CB 0.365 32.860 32.500 -0.007 0.000 0.978 857 K HN 0.448 nan 8.250 nan 0.000 0.472 858 P HA 0.086 nan 4.420 nan 0.000 0.276 858 P C -0.538 176.765 177.300 0.005 0.000 1.230 858 P CA -0.378 62.724 63.100 0.004 0.000 0.776 858 P CB 0.771 32.474 31.700 0.006 0.000 0.888 859 A N 5.689 128.515 122.820 0.010 0.000 2.555 859 A HA 0.257 4.574 4.320 -0.004 0.000 0.233 859 A C -1.803 175.799 177.584 0.030 0.000 1.060 859 A CA -0.622 51.423 52.037 0.013 0.000 0.759 859 A CB -1.666 17.350 19.000 0.026 0.000 0.995 859 A HN 0.451 nan 8.150 nan 0.000 0.506 860 P HA 0.227 nan 4.420 nan 0.000 0.271 860 P C -0.286 177.115 177.300 0.169 0.000 1.218 860 P CA -0.321 62.823 63.100 0.074 0.000 0.780 860 P CB 0.660 32.367 31.700 0.012 0.000 0.901 861 V N 2.420 122.415 119.914 0.135 0.000 2.614 861 V HA 0.440 4.557 4.120 -0.004 0.000 0.291 861 V C 0.127 176.270 176.094 0.082 0.000 1.049 861 V CA -0.524 61.830 62.300 0.090 0.000 1.038 861 V CB 0.415 32.253 31.823 0.025 0.000 0.980 861 V HN 0.735 nan 8.190 nan 0.000 0.481 862 A N 9.297 132.083 122.820 -0.057 0.000 2.488 862 A HA 0.541 4.859 4.320 -0.004 0.000 0.249 862 A C -1.955 175.404 177.584 -0.374 0.000 1.083 862 A CA -0.896 50.917 52.037 -0.374 0.000 0.768 862 A CB -0.259 18.564 19.000 -0.296 0.000 1.017 862 A HN 0.837 nan 8.150 nan 0.000 0.496 863 P HA 0.131 nan 4.420 nan 0.000 0.274 863 P C -0.942 175.971 177.300 -0.644 0.000 1.231 863 P CA -0.531 62.241 63.100 -0.546 0.000 0.790 863 P CB 0.666 31.974 31.700 -0.654 0.000 0.951 864 N N 2.240 120.686 118.700 -0.422 0.000 2.558 864 N HA 0.135 4.872 4.740 -0.004 0.000 0.233 864 N C -0.403 174.957 175.510 -0.251 0.000 1.038 864 N CA -0.177 52.702 53.050 -0.285 0.000 0.934 864 N CB -0.118 38.284 38.487 -0.142 0.000 1.175 864 N HN 0.361 nan 8.380 nan 0.000 0.512 865 Y N 1.221 121.490 120.300 -0.052 0.000 2.526 865 Y HA -0.038 4.510 4.550 -0.004 0.000 0.330 865 Y C 1.508 177.394 175.900 -0.024 0.000 1.156 865 Y CA -0.514 57.564 58.100 -0.037 0.000 1.419 865 Y CB 0.318 38.754 38.460 -0.040 0.000 1.250 865 Y HN 0.420 nan 8.280 nan 0.000 0.540 866 E N 3.158 123.441 120.200 0.138 0.000 2.390 866 E HA 0.187 4.534 4.350 -0.004 0.000 0.261 866 E C -0.544 176.100 176.600 0.072 0.000 1.076 866 E CA -1.063 55.382 56.400 0.076 0.000 0.905 866 E CB 0.649 30.381 29.700 0.054 0.000 0.984 866 E HN 0.604 nan 8.360 nan 0.000 0.427 867 K N 1.848 122.279 120.400 0.052 0.000 2.230 867 K HA 0.087 4.405 4.320 -0.004 0.000 0.253 867 K C -0.377 176.250 176.600 0.045 0.000 1.008 867 K CA -0.256 56.059 56.287 0.046 0.000 0.910 867 K CB 0.504 33.028 32.500 0.040 0.000 0.994 867 K HN 0.505 nan 8.250 nan 0.000 0.495 868 E N 1.240 121.470 120.200 0.050 0.000 2.222 868 E HA 0.259 4.606 4.350 -0.004 0.000 0.272 868 E C -2.103 174.558 176.600 0.101 0.000 0.982 868 E CA -2.360 54.077 56.400 0.061 0.000 0.842 868 E CB 0.959 30.695 29.700 0.059 0.000 1.144 868 E HN 0.586 nan 8.360 nan 0.000 0.397 869 P HA 0.028 nan 4.420 nan 0.000 0.272 869 P C -0.594 176.859 177.300 0.254 0.000 1.240 869 P CA -0.270 62.952 63.100 0.204 0.000 0.791 869 P CB 0.576 32.434 31.700 0.264 0.000 0.978 870 T N 2.654 117.266 114.554 0.097 0.000 2.806 870 T HA 0.347 4.695 4.350 -0.004 0.000 0.290 870 T C -2.162 172.334 174.700 -0.340 0.000 0.966 870 T CA -0.980 61.090 62.100 -0.050 0.000 1.060 870 T CB 0.182 69.026 68.868 -0.039 0.000 0.927 870 T HN 0.331 nan 8.240 nan 0.000 0.485 871 P HA 0.191 nan 4.420 nan 0.000 0.267 871 P C -2.226 174.839 177.300 -0.393 0.000 1.200 871 P CA -0.974 61.548 63.100 -0.963 0.000 0.772 871 P CB -0.088 31.271 31.700 -0.567 0.000 0.855 872 P HA 0.225 nan 4.420 nan 0.000 0.281 872 P C -0.913 176.484 177.300 0.163 0.000 1.264 872 P CA -0.259 62.839 63.100 -0.004 0.000 0.824 872 P CB 0.975 32.698 31.700 0.038 0.000 1.092 873 T N -1.982 112.639 114.554 0.110 0.000 2.916 873 T HA 0.528 4.875 4.350 -0.004 0.000 0.292 873 T C 0.410 175.037 174.700 -0.122 0.000 1.055 873 T CA -1.003 61.078 62.100 -0.032 0.000 1.009 873 T CB 1.582 70.412 68.868 -0.064 0.000 1.118 873 T HN 0.269 nan 8.240 nan 0.000 0.497 874 R N 0.000 120.261 120.500 -0.399 0.000 2.786 874 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 874 R CA 0.000 55.894 56.100 -0.344 0.000 0.921 874 R CB 0.000 30.041 30.300 -0.431 0.000 0.687 874 R HN 0.000 nan 8.270 nan 0.000 0.535