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 2hyx_1_B DATA FIRST_RESID -3 DATA SEQUENCE GAMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXE IREQLNLGGI VNAQNAQLSN cSDGAAQLES DATA SEQUENCE cGTAPDLKGI TGWLNTPGNK PIDLKSLRGK VVLIDFWAYS CINCQRAIPH DATA SEQUENCE VVGWYQAYKD SGLAVIGVHT PEYAFEKVPG NVAKGAANLG ISYPIALDNN DATA SEQUENCE YATWTNYRNR YWPAEYLIDA TGTVRHIKFG EGDYNVTETL VRQLLNDAKP DATA SEQUENCE GVKLPQPSST TTPDLTPRAA LTPETYFGVG KVVNYGGGGA YDEGSAVFDY DATA SEQUENCE PPSLAANSFA LRGRWALDYQ GATSDGNDAA IKLNYHAKDV YIVVGGTGTL DATA SEQUENCE TVVXXXXXAT LPISGPPTTH QVVAGYRLAS ETLEVRPSKG LQVFSFTYG 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.904 174.900 0.007 0.000 0.946 -3 G CA 0.000 45.105 45.100 0.007 0.000 0.502 -2 A N 1.788 124.614 122.820 0.010 0.000 2.606 -2 A HA 0.861 5.181 4.320 -0.001 0.000 0.293 -2 A C -0.099 177.491 177.584 0.009 0.000 1.082 -2 A CA -0.715 51.328 52.037 0.009 0.000 0.685 -2 A CB 1.229 20.236 19.000 0.012 0.000 1.284 -2 A HN 0.819 nan 8.150 nan 0.000 0.408 367 I N 3.661 124.226 120.570 -0.009 0.000 2.359 367 I HA 0.398 4.568 4.170 -0.001 0.000 0.294 367 I C 0.546 176.652 176.117 -0.018 0.000 0.987 367 I CA -0.800 60.491 61.300 -0.014 0.000 1.225 367 I CB 1.304 39.292 38.000 -0.019 0.000 1.366 367 I HN 0.368 nan 8.210 nan 0.000 0.466 368 R N 5.380 125.870 120.500 -0.017 0.000 2.585 368 R HA 0.018 4.358 4.340 -0.001 0.000 0.275 368 R C 0.240 176.520 176.300 -0.033 0.000 1.018 368 R CA 0.511 56.598 56.100 -0.021 0.000 1.072 368 R CB 0.106 30.396 30.300 -0.018 0.000 0.953 368 R HN 0.688 nan 8.270 nan 0.000 0.419 369 E N -0.881 119.293 120.200 -0.043 0.000 4.217 369 E HA -0.268 4.082 4.350 -0.001 0.000 0.365 369 E C -0.315 176.235 176.600 -0.084 0.000 0.647 369 E CA 0.545 56.906 56.400 -0.065 0.000 1.399 369 E CB -0.725 28.940 29.700 -0.058 0.000 1.766 369 E HN 0.689 nan 8.360 nan 0.000 0.394 370 Q N 0.995 120.756 119.800 -0.065 0.000 2.340 370 Q HA 0.354 4.694 4.340 -0.001 0.000 0.249 370 Q C -0.241 175.700 176.000 -0.098 0.000 0.957 370 Q CA -0.133 55.626 55.803 -0.074 0.000 0.882 370 Q CB 0.662 29.376 28.738 -0.041 0.000 1.235 370 Q HN 0.189 nan 8.270 nan 0.000 0.439 371 L N 3.966 125.097 121.223 -0.153 0.000 2.360 371 L HA 0.133 4.473 4.340 -0.001 0.000 0.276 371 L C 0.005 176.854 176.870 -0.035 0.000 1.121 371 L CA -0.254 54.447 54.840 -0.232 0.000 0.845 371 L CB 0.462 42.287 42.059 -0.389 0.000 1.143 371 L HN 0.605 nan 8.230 nan 0.000 0.452 372 N N 5.851 124.637 118.700 0.144 0.000 3.034 372 N HA 0.249 4.988 4.740 -0.001 0.000 0.265 372 N C -0.310 175.356 175.510 0.260 0.000 1.166 372 N CA -0.132 53.040 53.050 0.204 0.000 1.081 372 N CB 0.384 39.033 38.487 0.270 0.000 1.378 372 N HN 0.455 nan 8.380 nan 0.000 0.520 373 L N 0.160 121.484 121.223 0.167 0.000 2.461 373 L HA 0.249 4.589 4.340 -0.001 0.000 0.272 373 L C 1.479 178.367 176.870 0.029 0.000 1.197 373 L CA -0.145 54.781 54.840 0.142 0.000 0.836 373 L CB 0.405 42.512 42.059 0.079 0.000 1.105 373 L HN 0.270 nan 8.230 nan 0.000 0.477 374 G N 0.213 108.993 108.800 -0.034 0.000 2.667 374 G HA2 0.631 4.591 3.960 -0.001 0.000 0.310 374 G HA3 0.631 4.591 3.960 -0.001 0.000 0.310 374 G C -0.047 174.836 174.900 -0.028 0.000 1.259 374 G CA -0.137 44.926 45.100 -0.062 0.000 1.019 374 G HN 0.989 nan 8.290 nan 0.000 0.496 375 G N -1.078 107.712 108.800 -0.016 0.000 2.692 375 G HA2 0.030 3.990 3.960 -0.001 0.000 0.248 375 G HA3 0.030 3.990 3.960 -0.001 0.000 0.248 375 G C 0.216 175.115 174.900 -0.001 0.000 1.340 375 G CA 0.339 45.440 45.100 0.001 0.000 0.896 375 G HN 1.658 nan 8.290 nan 0.000 0.570 376 I N -3.259 117.314 120.570 0.004 0.000 3.217 376 I HA 0.826 4.996 4.170 -0.001 0.000 0.308 376 I C 0.356 176.473 176.117 -0.000 0.000 1.091 376 I CA -1.520 59.780 61.300 0.001 0.000 1.013 376 I CB 1.648 39.649 38.000 0.002 0.000 1.250 376 I HN 0.483 nan 8.210 nan 0.000 0.496 377 V N 3.035 122.947 119.914 -0.003 0.000 2.465 377 V HA 0.324 4.443 4.120 -0.001 0.000 0.279 377 V C -0.271 175.820 176.094 -0.006 0.000 1.045 377 V CA -0.205 62.090 62.300 -0.007 0.000 0.938 377 V CB 0.596 32.414 31.823 -0.008 0.000 0.986 377 V HN 0.990 nan 8.190 nan 0.000 0.467 378 N N 3.651 122.346 118.700 -0.010 0.000 2.761 378 N HA 0.620 5.360 4.740 -0.001 0.000 0.283 378 N C 0.589 176.092 175.510 -0.012 0.000 1.377 378 N CA -0.251 52.795 53.050 -0.006 0.000 0.791 378 N CB 1.418 39.904 38.487 -0.001 0.000 1.540 378 N HN 0.442 nan 8.380 nan 0.000 0.539 379 A N -0.680 122.135 122.820 -0.008 0.000 2.024 379 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 379 A C 1.809 179.382 177.584 -0.019 0.000 1.164 379 A CA 1.433 53.464 52.037 -0.011 0.000 0.643 379 A CB -0.845 18.152 19.000 -0.004 0.000 0.806 379 A HN 0.739 nan 8.150 nan 0.000 0.451 380 Q N -0.759 119.026 119.800 -0.025 0.000 2.212 380 Q HA -0.112 4.228 4.340 -0.001 0.000 0.199 380 Q C 1.065 177.019 176.000 -0.077 0.000 0.950 380 Q CA 1.287 57.064 55.803 -0.043 0.000 0.863 380 Q CB -0.023 28.691 28.738 -0.039 0.000 0.944 380 Q HN 0.914 nan 8.270 nan 0.000 0.465 381 N N -1.172 117.482 118.700 -0.076 0.000 2.184 381 N HA 0.141 4.881 4.740 -0.001 0.000 0.206 381 N C 1.070 176.547 175.510 -0.055 0.000 1.151 381 N CA 0.583 53.576 53.050 -0.095 0.000 0.878 381 N CB 0.089 38.511 38.487 -0.108 0.000 1.014 381 N HN 0.040 nan 8.380 nan 0.000 0.512 382 A N 0.825 123.622 122.820 -0.039 0.000 1.997 382 A HA -0.226 4.094 4.320 -0.001 0.000 0.221 382 A C 1.896 179.465 177.584 -0.026 0.000 1.172 382 A CA 1.499 53.520 52.037 -0.026 0.000 0.645 382 A CB -0.521 18.466 19.000 -0.020 0.000 0.813 382 A HN 0.511 nan 8.150 nan 0.000 0.454 383 Q N -0.796 118.986 119.800 -0.029 0.000 2.360 383 Q HA 0.294 4.633 4.340 -0.001 0.000 0.202 383 Q C 1.526 177.511 176.000 -0.026 0.000 0.915 383 Q CA -0.130 55.658 55.803 -0.025 0.000 0.943 383 Q CB 0.002 28.727 28.738 -0.022 0.000 1.064 383 Q HN 0.660 nan 8.270 nan 0.000 0.511 384 L N 0.736 121.944 121.223 -0.025 0.000 2.127 384 L HA -0.207 4.132 4.340 -0.001 0.000 0.211 384 L C 2.362 179.209 176.870 -0.040 0.000 1.089 384 L CA 1.503 56.335 54.840 -0.013 0.000 0.757 384 L CB -0.607 41.464 42.059 0.020 0.000 0.899 384 L HN 0.300 nan 8.230 nan 0.000 0.434 385 S N -1.136 114.540 115.700 -0.039 0.000 2.547 385 S HA -0.074 4.396 4.470 -0.001 0.000 0.235 385 S C 1.416 175.982 174.600 -0.057 0.000 0.980 385 S CA 0.689 58.858 58.200 -0.053 0.000 0.941 385 S CB -0.436 62.743 63.200 -0.036 0.000 0.763 385 S HN 0.409 nan 8.310 nan 0.000 0.532 386 N N 0.499 119.171 118.700 -0.047 0.000 2.515 386 N HA 0.177 4.916 4.740 -0.001 0.000 0.185 386 N C -0.222 175.256 175.510 -0.054 0.000 1.109 386 N CA 0.076 53.101 53.050 -0.043 0.000 0.903 386 N CB -0.346 38.123 38.487 -0.030 0.000 0.969 386 N HN 0.416 nan 8.380 nan 0.000 0.450 387 c N 0.327 118.881 118.600 -0.077 0.000 2.397 387 c HA 0.615 5.184 4.570 -0.001 0.000 0.343 387 c C 0.964 174.967 174.090 -0.145 0.000 1.188 387 c CA -0.952 55.317 56.329 -0.101 0.000 1.992 387 c CB 1.052 43.491 42.510 -0.119 0.000 2.358 387 c HN 0.393 nan 8.230 nan 0.000 0.518 388 S N 0.681 116.294 115.700 -0.145 0.000 2.719 388 S HA 0.388 4.858 4.470 -0.001 0.000 0.285 388 S C -0.701 173.744 174.600 -0.259 0.000 1.137 388 S CA -0.399 57.702 58.200 -0.166 0.000 1.012 388 S CB 0.659 63.794 63.200 -0.109 0.000 1.134 388 S HN 0.739 nan 8.310 nan 0.000 0.544 389 D N 0.274 120.518 120.400 -0.260 0.000 2.422 389 D HA 0.400 5.040 4.640 -0.001 0.000 0.227 389 D C 1.018 177.164 176.300 -0.256 0.000 1.190 389 D CA 0.888 54.684 54.000 -0.340 0.000 0.905 389 D CB -0.372 40.255 40.800 -0.288 0.000 1.034 389 D HN 1.071 nan 8.370 nan 0.000 0.507 390 G N 3.220 111.817 108.800 -0.339 0.000 2.272 390 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.280 390 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.280 390 G C 0.485 175.404 174.900 0.032 0.000 1.067 390 G CA 0.078 45.058 45.100 -0.201 0.000 0.902 390 G HN 0.812 nan 8.290 nan 0.000 0.500 391 A N -0.335 122.509 122.820 0.039 0.000 2.445 391 A HA 0.757 5.077 4.320 -0.001 0.000 0.242 391 A C 1.671 179.317 177.584 0.104 0.000 1.075 391 A CA 0.973 53.049 52.037 0.064 0.000 0.777 391 A CB 0.521 19.538 19.000 0.029 0.000 1.013 391 A HN 1.900 nan 8.150 nan 0.000 0.493 392 A N 1.394 124.228 122.820 0.023 0.000 2.119 392 A HA 0.274 4.594 4.320 -0.001 0.000 0.216 392 A C 1.146 178.699 177.584 -0.052 0.000 1.152 392 A CA 1.048 53.073 52.037 -0.020 0.000 0.708 392 A CB -0.033 18.956 19.000 -0.019 0.000 0.805 392 A HN 0.802 nan 8.150 nan 0.000 0.460 393 Q N -1.109 118.673 119.800 -0.030 0.000 2.301 393 Q HA 0.592 4.932 4.340 -0.001 0.000 0.267 393 Q C -0.347 175.634 176.000 -0.032 0.000 1.035 393 Q CA -0.808 54.970 55.803 -0.041 0.000 0.856 393 Q CB 1.756 30.476 28.738 -0.029 0.000 1.337 393 Q HN 0.521 nan 8.270 nan 0.000 0.450 394 L N 1.706 122.901 121.223 -0.045 0.000 2.485 394 L HA 0.200 4.540 4.340 -0.001 0.000 0.275 394 L C 0.843 177.708 176.870 -0.008 0.000 1.207 394 L CA 0.571 55.394 54.840 -0.029 0.000 0.855 394 L CB 0.202 42.237 42.059 -0.039 0.000 1.114 394 L HN 0.693 nan 8.230 nan 0.000 0.485 395 E N 0.751 120.956 120.200 0.008 0.000 2.428 395 E HA 0.512 4.862 4.350 -0.001 0.000 0.259 395 E C -1.215 175.385 176.600 0.001 0.000 0.930 395 E CA -0.825 55.575 56.400 -0.001 0.000 0.823 395 E CB 2.127 31.823 29.700 -0.006 0.000 1.403 395 E HN 0.397 nan 8.360 nan 0.000 0.415 396 S N 0.290 115.987 115.700 -0.005 0.000 2.733 396 S HA 0.325 4.795 4.470 -0.001 0.000 0.294 396 S C -0.979 173.617 174.600 -0.006 0.000 1.149 396 S CA -0.646 57.553 58.200 -0.002 0.000 1.034 396 S CB 0.064 63.262 63.200 -0.005 0.000 1.015 396 S HN 0.631 nan 8.310 nan 0.000 0.486 397 c N 2.361 120.961 118.600 -0.000 0.000 3.359 397 c HA 0.837 5.406 4.570 -0.001 0.000 0.194 397 c C 0.941 175.029 174.090 -0.004 0.000 1.659 397 c CA -0.425 55.900 56.329 -0.007 0.000 1.338 397 c CB -1.292 41.209 42.510 -0.015 0.000 2.109 397 c HN 1.428 nan 8.230 nan 0.000 0.518 398 G N 1.738 110.536 108.800 -0.005 0.000 2.846 398 G HA2 0.020 3.979 3.960 -0.001 0.000 0.660 398 G HA3 0.020 3.979 3.960 -0.001 0.000 0.660 398 G C -0.366 174.531 174.900 -0.004 0.000 1.464 398 G CA -0.299 44.795 45.100 -0.009 0.000 0.891 398 G HN 0.854 nan 8.290 nan 0.000 0.552 399 T N 1.226 115.775 114.554 -0.008 0.000 2.928 399 T HA 0.511 4.861 4.350 -0.001 0.000 0.305 399 T C 1.228 175.915 174.700 -0.021 0.000 1.035 399 T CA 0.824 62.923 62.100 -0.002 0.000 1.145 399 T CB 0.890 69.758 68.868 -0.001 0.000 0.963 399 T HN 1.896 nan 8.240 nan 0.000 0.545 400 A N 5.771 128.594 122.820 0.004 0.000 2.546 400 A HA 0.367 4.687 4.320 -0.001 0.000 0.243 400 A C -1.987 175.550 177.584 -0.079 0.000 1.063 400 A CA -1.041 50.985 52.037 -0.020 0.000 0.757 400 A CB -0.463 18.603 19.000 0.109 0.000 0.991 400 A HN 0.513 nan 8.150 nan 0.000 0.503 401 P HA 0.137 nan 4.420 nan 0.000 0.270 401 P C -0.520 176.804 177.300 0.039 0.000 1.223 401 P CA -0.231 62.731 63.100 -0.229 0.000 0.785 401 P CB 0.461 31.844 31.700 -0.529 0.000 0.923 402 D N 0.762 121.216 120.400 0.090 0.000 2.400 402 D HA 0.061 4.701 4.640 -0.001 0.000 0.238 402 D C 0.121 176.576 176.300 0.258 0.000 1.157 402 D CA 0.322 54.418 54.000 0.160 0.000 0.889 402 D CB 0.189 41.057 40.800 0.113 0.000 1.199 402 D HN 0.215 nan 8.370 nan 0.000 0.436 403 L N 2.318 123.684 121.223 0.238 0.000 2.295 403 L HA 0.222 4.562 4.340 -0.001 0.000 0.288 403 L C 0.762 177.744 176.870 0.187 0.000 1.079 403 L CA -0.315 54.653 54.840 0.214 0.000 0.830 403 L CB -0.120 42.078 42.059 0.231 0.000 1.200 403 L HN 0.240 nan 8.230 nan 0.000 0.438 404 K N 0.958 121.454 120.400 0.160 0.000 2.350 404 K HA 0.742 5.062 4.320 -0.001 0.000 0.241 404 K C 0.678 177.335 176.600 0.094 0.000 0.994 404 K CA -0.483 55.881 56.287 0.128 0.000 0.839 404 K CB 1.826 34.396 32.500 0.116 0.000 1.244 404 K HN 0.425 nan 8.250 nan 0.000 0.443 405 G N 0.903 109.750 108.800 0.078 0.000 2.187 405 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.261 405 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.261 405 G C 0.049 174.955 174.900 0.010 0.000 1.000 405 G CA 0.099 45.225 45.100 0.043 0.000 0.718 405 G HN 0.499 nan 8.290 nan 0.000 0.519 406 I N 2.180 122.762 120.570 0.019 0.000 2.581 406 I HA 0.064 4.234 4.170 -0.001 0.000 0.285 406 I C 2.115 178.211 176.117 -0.035 0.000 1.129 406 I CA 1.257 62.511 61.300 -0.076 0.000 1.397 406 I CB 0.187 38.084 38.000 -0.171 0.000 1.399 406 I HN 0.331 nan 8.210 nan 0.000 0.537 407 T N 2.268 116.775 114.554 -0.078 0.000 3.035 407 T HA 0.221 4.571 4.350 -0.001 0.000 0.268 407 T C 0.809 175.506 174.700 -0.006 0.000 1.109 407 T CA 0.451 62.529 62.100 -0.038 0.000 1.119 407 T CB 0.126 68.955 68.868 -0.065 0.000 0.900 407 T HN 0.810 nan 8.240 nan 0.000 0.503 408 G N -0.855 107.917 108.800 -0.047 0.000 2.387 408 G HA2 0.447 4.407 3.960 -0.001 0.000 0.294 408 G HA3 0.447 4.407 3.960 -0.001 0.000 0.294 408 G C -2.185 172.685 174.900 -0.049 0.000 1.509 408 G CA -1.314 43.814 45.100 0.047 0.000 0.806 408 G HN 0.223 nan 8.290 nan 0.000 0.546 409 W N -0.442 120.867 121.300 0.014 0.000 2.799 409 W HA 0.845 5.505 4.660 -0.001 0.000 0.349 409 W C -0.166 176.363 176.519 0.017 0.000 1.100 409 W CA -0.816 56.544 57.345 0.024 0.000 1.174 409 W CB 2.113 31.590 29.460 0.028 0.000 1.427 409 W HN 0.395 nan 8.180 nan 0.000 0.547 410 L N 2.161 123.553 121.223 0.281 0.000 2.393 410 L HA 0.386 4.725 4.340 -0.001 0.000 0.260 410 L C -0.302 176.669 176.870 0.169 0.000 1.002 410 L CA -1.091 53.845 54.840 0.160 0.000 0.818 410 L CB 1.904 44.010 42.059 0.078 0.000 1.369 410 L HN 0.551 nan 8.230 nan 0.000 0.412 411 N N 0.200 118.959 118.700 0.098 0.000 2.747 411 N HA -0.146 4.594 4.740 -0.001 0.000 0.249 411 N C -0.357 175.215 175.510 0.103 0.000 1.107 411 N CA 1.324 54.420 53.050 0.077 0.000 0.707 411 N CB -1.249 37.260 38.487 0.036 0.000 1.054 411 N HN 0.916 nan 8.380 nan 0.000 0.555 412 T N -4.125 110.488 114.554 0.099 0.000 2.906 412 T HA 0.634 4.984 4.350 -0.001 0.000 0.295 412 T C -3.092 171.624 174.700 0.027 0.000 1.075 412 T CA -1.913 60.221 62.100 0.057 0.000 1.005 412 T CB 3.084 71.961 68.868 0.014 0.000 1.136 412 T HN -0.282 nan 8.240 nan 0.000 0.498 413 P HA 0.278 nan 4.420 nan 0.000 0.262 413 P C 1.100 178.394 177.300 -0.009 0.000 1.199 413 P CA 1.182 64.281 63.100 -0.001 0.000 0.763 413 P CB -0.039 31.656 31.700 -0.009 0.000 0.790 414 G N 3.839 112.641 108.800 0.004 0.000 2.233 414 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.270 414 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.270 414 G C 0.494 175.402 174.900 0.013 0.000 1.011 414 G CA 0.130 45.233 45.100 0.005 0.000 0.762 414 G HN 0.635 nan 8.290 nan 0.000 0.511 415 N N -1.222 117.496 118.700 0.030 0.000 2.716 415 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 415 N C 0.511 176.042 175.510 0.034 0.000 1.033 415 N CA 1.995 55.089 53.050 0.073 0.000 0.727 415 N CB -0.558 37.988 38.487 0.099 0.000 0.950 415 N HN 0.856 nan 8.380 nan 0.000 0.541 416 K N 0.310 120.668 120.400 -0.070 0.000 2.154 416 K HA 0.362 4.681 4.320 -0.001 0.000 0.264 416 K C -2.171 174.134 176.600 -0.492 0.000 1.008 416 K CA -1.401 54.782 56.287 -0.173 0.000 0.937 416 K CB 0.617 33.032 32.500 -0.142 0.000 1.002 416 K HN -0.065 nan 8.250 nan 0.000 0.469 417 P HA 0.137 nan 4.420 nan 0.000 0.272 417 P C -0.700 176.000 177.300 -0.999 0.000 1.230 417 P CA -0.011 62.303 63.100 -1.309 0.000 0.788 417 P CB 0.539 31.970 31.700 -0.450 0.000 0.949 418 I N 1.260 121.050 120.570 -1.300 0.000 2.406 418 I HA 0.268 4.438 4.170 -0.001 0.000 0.290 418 I C 0.028 176.025 176.117 -0.200 0.000 0.999 418 I CA -0.628 60.324 61.300 -0.580 0.000 1.124 418 I CB 1.586 39.306 38.000 -0.466 0.000 1.289 418 I HN 0.213 nan 8.210 nan 0.000 0.441 419 D N 6.274 126.623 120.400 -0.085 0.000 2.198 419 D HA 0.240 4.880 4.640 -0.001 0.000 0.245 419 D C 1.029 177.357 176.300 0.046 0.000 1.079 419 D CA -0.309 53.703 54.000 0.021 0.000 0.854 419 D CB 1.859 42.665 40.800 0.011 0.000 1.148 419 D HN 0.477 nan 8.370 nan 0.000 0.456 420 L N 2.941 124.220 121.223 0.094 0.000 2.129 420 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 420 L C 2.493 179.403 176.870 0.066 0.000 1.087 420 L CA 0.904 55.801 54.840 0.096 0.000 0.757 420 L CB -0.353 41.783 42.059 0.127 0.000 0.896 420 L HN 0.272 nan 8.230 nan 0.000 0.434 421 K N -0.255 120.177 120.400 0.053 0.000 2.209 421 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 421 K C 2.224 178.840 176.600 0.028 0.000 1.048 421 K CA 1.212 57.522 56.287 0.039 0.000 0.940 421 K CB -0.712 31.808 32.500 0.032 0.000 0.729 421 K HN 0.710 nan 8.250 nan 0.000 0.451 422 S N 0.448 116.161 115.700 0.021 0.000 2.515 422 S HA 0.062 4.532 4.470 -0.001 0.000 0.231 422 S C 1.509 176.121 174.600 0.019 0.000 0.987 422 S CA 0.654 58.860 58.200 0.010 0.000 0.936 422 S CB -0.347 62.848 63.200 -0.009 0.000 0.766 422 S HN 0.403 nan 8.310 nan 0.000 0.528 423 L N 0.704 121.947 121.223 0.033 0.000 2.667 423 L HA 0.306 4.645 4.340 -0.001 0.000 0.232 423 L C 0.578 177.472 176.870 0.041 0.000 1.138 423 L CA -0.460 54.406 54.840 0.043 0.000 0.921 423 L CB -0.025 42.071 42.059 0.061 0.000 1.180 423 L HN 0.065 nan 8.230 nan 0.000 0.487 424 R N 0.942 121.463 120.500 0.034 0.000 2.570 424 R HA 0.212 4.551 4.340 -0.001 0.000 0.277 424 R C 1.131 177.445 176.300 0.024 0.000 1.039 424 R CA 0.952 57.070 56.100 0.030 0.000 1.065 424 R CB 0.252 30.567 30.300 0.025 0.000 0.964 424 R HN 0.355 nan 8.270 nan 0.000 0.428 425 G N 1.643 110.456 108.800 0.021 0.000 2.238 425 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 425 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 425 G C 0.069 174.979 174.900 0.018 0.000 0.996 425 G CA -0.117 44.993 45.100 0.017 0.000 0.632 425 G HN 0.470 nan 8.290 nan 0.000 0.503 426 K N 0.000 120.416 120.400 0.027 0.000 2.295 426 K HA 0.698 5.017 4.320 -0.001 0.000 0.239 426 K C -0.270 176.348 176.600 0.031 0.000 0.991 426 K CA -0.845 55.460 56.287 0.031 0.000 0.845 426 K CB 2.899 35.428 32.500 0.047 0.000 1.197 426 K HN 0.011 nan 8.250 nan 0.000 0.441 427 V N 2.204 122.132 119.914 0.024 0.000 2.546 427 V HA 0.221 4.340 4.120 -0.001 0.000 0.284 427 V C -0.344 175.779 176.094 0.049 0.000 1.050 427 V CA -0.561 61.750 62.300 0.018 0.000 0.981 427 V CB 1.409 33.217 31.823 -0.025 0.000 0.990 427 V HN 0.397 nan 8.190 nan 0.000 0.474 428 V N 5.959 125.912 119.914 0.064 0.000 2.487 428 V HA 0.461 4.581 4.120 -0.001 0.000 0.298 428 V C -0.567 175.588 176.094 0.101 0.000 1.028 428 V CA -0.650 61.702 62.300 0.087 0.000 0.860 428 V CB 1.745 33.627 31.823 0.099 0.000 0.991 428 V HN 0.654 nan 8.190 nan 0.000 0.427 429 L N 6.399 127.679 121.223 0.095 0.000 2.298 429 L HA 0.604 4.944 4.340 -0.001 0.000 0.284 429 L C -0.599 176.323 176.870 0.087 0.000 1.013 429 L CA -0.033 54.877 54.840 0.117 0.000 0.824 429 L CB 1.027 43.163 42.059 0.128 0.000 1.221 429 L HN 0.429 nan 8.230 nan 0.000 0.418 430 I N 3.998 124.650 120.570 0.136 0.000 2.312 430 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 430 I C -0.351 175.824 176.117 0.097 0.000 1.031 430 I CA -0.163 61.152 61.300 0.026 0.000 1.293 430 I CB 0.955 38.932 38.000 -0.039 0.000 1.403 430 I HN 0.640 nan 8.210 nan 0.000 0.484 431 D N 6.259 126.661 120.400 0.003 0.000 2.440 431 D HA 0.420 5.060 4.640 -0.001 0.000 0.239 431 D C -0.981 175.430 176.300 0.184 0.000 1.084 431 D CA -0.283 53.807 54.000 0.150 0.000 0.843 431 D CB 0.816 41.673 40.800 0.096 0.000 1.097 431 D HN 0.109 nan 8.370 nan 0.000 0.531 432 F N 4.801 124.943 119.950 0.320 0.000 2.410 432 F HA 0.493 5.019 4.527 -0.001 0.000 0.348 432 F C 0.089 176.256 175.800 0.611 0.000 1.106 432 F CA -0.213 58.014 58.000 0.379 0.000 1.163 432 F CB 0.711 39.795 39.000 0.141 0.000 1.129 432 F HN 0.334 nan 8.300 nan 0.000 0.516 433 W N 1.872 123.475 121.300 0.505 0.000 2.988 433 W HA 0.851 5.511 4.660 -0.001 0.000 0.355 433 W C -2.161 174.498 176.519 0.232 0.000 1.233 433 W CA -2.211 55.408 57.345 0.457 0.000 1.176 433 W CB 1.254 30.904 29.460 0.318 0.000 1.477 433 W HN 0.682 nan 8.180 nan 0.000 0.582 434 A N 1.216 123.975 122.820 -0.103 0.000 2.459 434 A HA 0.509 4.829 4.320 -0.001 0.000 0.296 434 A C -0.352 177.167 177.584 -0.108 0.000 1.039 434 A CA -0.363 51.266 52.037 -0.679 0.000 0.698 434 A CB 0.591 19.030 19.000 -0.935 0.000 1.261 434 A HN 1.039 nan 8.150 nan 0.000 0.405 435 Y N 1.879 122.216 120.300 0.062 0.000 2.333 435 Y HA -0.137 4.413 4.550 -0.001 0.000 0.290 435 Y C 1.887 177.874 175.900 0.145 0.000 1.144 435 Y CA 2.179 60.438 58.100 0.266 0.000 1.228 435 Y CB -0.212 38.385 38.460 0.229 0.000 0.985 435 Y HN 0.583 nan 8.280 nan 0.000 0.542 436 S N -0.505 114.909 115.700 -0.477 0.000 2.528 436 S HA -0.034 4.436 4.470 -0.001 0.000 0.219 436 S C 0.917 175.413 174.600 -0.174 0.000 0.985 436 S CA -0.040 57.977 58.200 -0.306 0.000 0.914 436 S CB -1.167 61.830 63.200 -0.338 0.000 0.776 436 S HN 0.522 nan 8.310 nan 0.000 0.526 437 C N 2.588 121.779 119.300 -0.182 0.000 2.663 437 C HA 0.337 4.797 4.460 -0.001 0.000 0.398 437 C C 1.864 176.817 174.990 -0.062 0.000 1.356 437 C CA -0.709 58.222 59.018 -0.145 0.000 1.629 437 C CB -1.850 25.779 27.740 -0.185 0.000 2.402 437 C HN 0.647 nan 8.230 nan 0.000 0.598 438 I N 5.701 126.200 120.570 -0.118 0.000 2.286 438 I HA -0.089 4.081 4.170 -0.001 0.000 0.248 438 I C 1.837 177.917 176.117 -0.061 0.000 1.115 438 I CA 1.777 62.965 61.300 -0.186 0.000 1.392 438 I CB -0.341 37.439 38.000 -0.366 0.000 1.065 438 I HN 0.786 nan 8.210 nan 0.000 0.418 439 N N -0.142 118.571 118.700 0.022 0.000 2.084 439 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 439 N C 1.970 177.568 175.510 0.147 0.000 1.030 439 N CA 1.928 55.038 53.050 0.101 0.000 0.849 439 N CB -0.882 37.693 38.487 0.147 0.000 1.012 439 N HN 0.404 nan 8.380 nan 0.000 0.423 440 C N 0.750 120.156 119.300 0.176 0.000 2.425 440 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 440 C C 2.554 177.654 174.990 0.183 0.000 1.280 440 C CA 0.364 59.531 59.018 0.248 0.000 1.744 440 C CB -1.046 26.907 27.740 0.354 0.000 1.989 440 C HN 0.516 nan 8.230 nan 0.000 0.491 441 Q N 0.076 119.947 119.800 0.118 0.000 2.170 441 Q HA -0.140 4.199 4.340 -0.001 0.000 0.203 441 Q C 2.388 178.412 176.000 0.040 0.000 0.976 441 Q CA 1.278 57.120 55.803 0.065 0.000 0.858 441 Q CB -0.128 28.610 28.738 -0.001 0.000 0.907 441 Q HN 0.663 nan 8.270 nan 0.000 0.433 442 R N -0.560 119.976 120.500 0.061 0.000 2.161 442 R HA 0.050 4.389 4.340 -0.001 0.000 0.213 442 R C 2.023 178.411 176.300 0.147 0.000 1.055 442 R CA 0.829 56.979 56.100 0.084 0.000 0.996 442 R CB 0.025 30.390 30.300 0.108 0.000 0.901 442 R HN 0.140 nan 8.270 nan 0.000 0.456 443 A N 1.148 124.083 122.820 0.192 0.000 1.903 443 A HA -0.007 4.312 4.320 -0.001 0.000 0.213 443 A C 2.044 179.684 177.584 0.094 0.000 1.185 443 A CA 0.544 52.734 52.037 0.256 0.000 0.628 443 A CB -0.264 18.941 19.000 0.342 0.000 0.830 443 A HN 0.106 nan 8.150 nan 0.000 0.446 444 I N 0.272 120.872 120.570 0.050 0.000 2.236 444 I HA -0.230 3.940 4.170 -0.001 0.000 0.249 444 I C -0.731 175.312 176.117 -0.123 0.000 1.102 444 I CA 1.503 62.779 61.300 -0.040 0.000 1.365 444 I CB -0.934 37.017 38.000 -0.081 0.000 1.051 444 I HN 0.222 nan 8.210 nan 0.000 0.420 445 P HA -0.164 nan 4.420 nan 0.000 0.218 445 P C 1.432 178.461 177.300 -0.450 0.000 1.148 445 P CA 1.445 64.377 63.100 -0.280 0.000 0.822 445 P CB -0.169 31.343 31.700 -0.313 0.000 0.784 446 H N -1.308 117.436 119.070 -0.542 0.000 2.363 446 H HA -0.020 4.536 4.556 -0.001 0.000 0.301 446 H C 1.878 176.536 175.328 -1.116 0.000 1.074 446 H CA 1.164 56.674 56.048 -0.896 0.000 1.354 446 H CB -0.642 28.372 29.762 -1.247 0.000 1.397 446 H HN -0.012 nan 8.280 nan 0.000 0.516 447 V N 0.725 120.283 119.914 -0.593 0.000 2.358 447 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 447 V C 2.767 178.835 176.094 -0.043 0.000 1.047 447 V CA 1.025 63.139 62.300 -0.310 0.000 1.035 447 V CB -0.553 31.208 31.823 -0.104 0.000 0.658 447 V HN 0.155 nan 8.190 nan 0.000 0.452 448 V N 1.118 121.027 119.914 -0.008 0.000 2.343 448 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 448 V C 2.646 178.787 176.094 0.078 0.000 1.051 448 V CA 2.201 64.581 62.300 0.134 0.000 1.036 448 V CB -1.350 30.483 31.823 0.018 0.000 0.654 448 V HN 0.609 nan 8.190 nan 0.000 0.451 449 G N -1.071 107.668 108.800 -0.102 0.000 2.418 449 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 449 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 449 G C 1.284 176.211 174.900 0.045 0.000 1.158 449 G CA 0.717 45.760 45.100 -0.094 0.000 0.771 449 G HN 0.506 nan 8.290 nan 0.000 0.545 450 W N -0.262 121.066 121.300 0.048 0.000 2.381 450 W HA 0.048 4.708 4.660 -0.001 0.000 0.301 450 W C 2.195 178.785 176.519 0.118 0.000 1.205 450 W CA 0.298 57.698 57.345 0.092 0.000 1.285 450 W CB -1.465 28.155 29.460 0.267 0.000 1.133 450 W HN 0.295 nan 8.180 nan 0.000 0.521 451 Y N 1.804 122.259 120.300 0.258 0.000 2.128 451 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 451 Y C 2.754 178.719 175.900 0.109 0.000 1.154 451 Y CA 2.700 60.909 58.100 0.181 0.000 1.149 451 Y CB -0.959 37.621 38.460 0.199 0.000 0.976 451 Y HN 0.041 nan 8.280 nan 0.000 0.505 452 Q N 0.268 120.094 119.800 0.044 0.000 2.061 452 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 452 Q C 2.255 178.158 176.000 -0.162 0.000 0.984 452 Q CA 2.288 58.035 55.803 -0.094 0.000 0.846 452 Q CB -0.637 28.082 28.738 -0.032 0.000 0.902 452 Q HN 0.492 nan 8.270 nan 0.000 0.421 453 A N -1.137 121.547 122.820 -0.227 0.000 1.929 453 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 453 A C 1.252 178.588 177.584 -0.413 0.000 1.176 453 A CA 1.228 53.006 52.037 -0.431 0.000 0.628 453 A CB -0.460 18.083 19.000 -0.762 0.000 0.816 453 A HN 0.609 nan 8.150 nan 0.000 0.444 454 Y N -0.167 120.149 120.300 0.027 0.000 2.445 454 Y HA 0.083 4.633 4.550 -0.001 0.000 0.247 454 Y C 2.058 177.937 175.900 -0.035 0.000 1.129 454 Y CA 0.093 58.195 58.100 0.003 0.000 1.251 454 Y CB 0.306 38.783 38.460 0.027 0.000 1.176 454 Y HN 0.343 nan 8.280 nan 0.000 0.522 455 K N 0.099 120.488 120.400 -0.018 0.000 2.113 455 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 455 K C 0.275 176.853 176.600 -0.037 0.000 1.047 455 K CA 2.032 58.253 56.287 -0.110 0.000 0.928 455 K CB -0.247 31.945 32.500 -0.514 0.000 0.716 455 K HN 0.204 nan 8.250 nan 0.000 0.446 456 D N 0.604 120.984 120.400 -0.034 0.000 2.340 456 D HA 0.039 4.678 4.640 -0.001 0.000 0.220 456 D C 0.479 176.794 176.300 0.025 0.000 1.039 456 D CA 0.401 54.396 54.000 -0.008 0.000 0.866 456 D CB 0.593 41.380 40.800 -0.021 0.000 0.913 456 D HN 0.191 nan 8.370 nan 0.000 0.523 457 S N -0.911 114.825 115.700 0.059 0.000 2.578 457 S HA 0.363 4.832 4.470 -0.001 0.000 0.231 457 S C 1.407 176.032 174.600 0.043 0.000 0.994 457 S CA 0.192 58.431 58.200 0.064 0.000 0.956 457 S CB 1.485 64.757 63.200 0.120 0.000 0.870 457 S HN 0.388 nan 8.310 nan 0.000 0.494 458 G N 1.274 110.101 108.800 0.046 0.000 2.175 458 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.182 458 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.182 458 G C -0.351 174.580 174.900 0.050 0.000 1.003 458 G CA -0.362 44.759 45.100 0.036 0.000 0.666 458 G HN 0.379 nan 8.290 nan 0.000 0.506 459 L N 1.621 122.897 121.223 0.088 0.000 2.289 459 L HA 0.894 5.234 4.340 -0.001 0.000 0.285 459 L C 0.266 177.247 176.870 0.185 0.000 1.049 459 L CA -0.133 54.780 54.840 0.123 0.000 0.804 459 L CB 1.289 43.456 42.059 0.180 0.000 1.195 459 L HN 0.780 nan 8.230 nan 0.000 0.428 460 A N 4.981 127.903 122.820 0.170 0.000 2.350 460 A HA 0.828 5.147 4.320 -0.001 0.000 0.324 460 A C -1.308 176.368 177.584 0.153 0.000 1.118 460 A CA -0.556 51.602 52.037 0.203 0.000 0.783 460 A CB 1.525 20.610 19.000 0.142 0.000 1.236 460 A HN 0.535 nan 8.150 nan 0.000 0.457 461 V N 3.000 122.971 119.914 0.094 0.000 2.588 461 V HA 0.495 4.614 4.120 -0.001 0.000 0.304 461 V C -0.642 175.369 176.094 -0.139 0.000 1.042 461 V CA -0.213 62.003 62.300 -0.141 0.000 0.877 461 V CB 1.660 33.172 31.823 -0.518 0.000 0.996 461 V HN 0.758 nan 8.190 nan 0.000 0.425 462 I N 3.343 123.865 120.570 -0.080 0.000 2.439 462 I HA 0.504 4.674 4.170 -0.001 0.000 0.285 462 I C 0.626 176.756 176.117 0.022 0.000 1.021 462 I CA -0.419 60.916 61.300 0.059 0.000 1.091 462 I CB 1.992 40.059 38.000 0.112 0.000 1.242 462 I HN 0.752 nan 8.210 nan 0.000 0.439 463 G N 6.328 115.254 108.800 0.209 0.000 2.457 463 G HA2 0.429 4.388 3.960 -0.001 0.000 0.316 463 G HA3 0.429 4.388 3.960 -0.001 0.000 0.316 463 G C -0.257 174.895 174.900 0.420 0.000 1.030 463 G CA -0.248 45.046 45.100 0.323 0.000 1.073 463 G HN 0.362 nan 8.290 nan 0.000 0.430 464 V N 4.651 124.631 119.914 0.110 0.000 2.405 464 V HA 0.061 4.181 4.120 -0.001 0.000 0.264 464 V C 0.432 176.586 176.094 0.099 0.000 1.048 464 V CA -0.554 61.676 62.300 -0.117 0.000 0.966 464 V CB 0.465 31.841 31.823 -0.745 0.000 1.015 464 V HN 0.719 nan 8.190 nan 0.000 0.477 465 H N 4.330 123.328 119.070 -0.121 0.000 2.872 465 H HA 0.264 4.820 4.556 -0.001 0.000 0.273 465 H C -0.431 174.804 175.328 -0.154 0.000 1.205 465 H CA -0.302 55.469 56.048 -0.461 0.000 1.342 465 H CB 0.678 30.019 29.762 -0.701 0.000 1.469 465 H HN 0.606 nan 8.280 nan 0.000 0.487 466 T N 8.751 123.256 114.554 -0.082 0.000 2.743 466 T HA 0.214 4.563 4.350 -0.001 0.000 0.292 466 T C -2.430 172.252 174.700 -0.030 0.000 0.972 466 T CA -1.401 60.763 62.100 0.106 0.000 0.967 466 T CB 1.426 70.545 68.868 0.418 0.000 0.926 466 T HN 0.537 nan 8.240 nan 0.000 0.459 467 P HA 0.150 nan 4.420 nan 0.000 0.271 467 P C 0.392 177.576 177.300 -0.192 0.000 1.216 467 P CA -0.083 62.871 63.100 -0.242 0.000 0.771 467 P CB 1.500 33.100 31.700 -0.166 0.000 0.864 468 E N 2.195 122.044 120.200 -0.584 0.000 2.216 468 E HA -0.020 4.330 4.350 -0.001 0.000 0.192 468 E C -0.230 175.848 176.600 -0.870 0.000 0.973 468 E CA 0.430 56.345 56.400 -0.809 0.000 0.851 468 E CB 0.157 29.061 29.700 -1.327 0.000 0.804 468 E HN 0.492 nan 8.360 nan 0.000 0.477 469 Y N -1.538 118.400 120.300 -0.605 0.000 2.598 469 Y HA 0.478 5.027 4.550 -0.001 0.000 0.340 469 Y C 0.929 176.497 175.900 -0.554 0.000 1.038 469 Y CA -0.466 57.248 58.100 -0.643 0.000 1.100 469 Y CB 1.431 39.158 38.460 -1.221 0.000 1.281 469 Y HN -0.114 nan 8.280 nan 0.000 0.488 470 A N 1.101 123.846 122.820 -0.125 0.000 1.933 470 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 470 A C 1.745 179.302 177.584 -0.044 0.000 1.175 470 A CA 1.982 53.996 52.037 -0.039 0.000 0.628 470 A CB -1.175 17.881 19.000 0.093 0.000 0.814 470 A HN 0.816 nan 8.150 nan 0.000 0.444 471 F N 0.124 120.064 119.950 -0.016 0.000 2.451 471 F HA 0.089 4.615 4.527 -0.001 0.000 0.299 471 F C 1.407 177.227 175.800 0.032 0.000 1.101 471 F CA 1.124 59.108 58.000 -0.027 0.000 1.436 471 F CB -0.639 38.287 39.000 -0.123 0.000 1.074 471 F HN 0.271 nan 8.300 nan 0.000 0.553 472 E N 0.502 120.517 120.200 -0.308 0.000 2.489 472 E HA -0.006 4.344 4.350 -0.001 0.000 0.193 472 E C 1.461 178.098 176.600 0.061 0.000 1.057 472 E CA 0.055 56.429 56.400 -0.043 0.000 0.866 472 E CB -0.032 29.448 29.700 -0.367 0.000 0.916 472 E HN 0.525 nan 8.360 nan 0.000 0.500 473 K N 0.300 120.696 120.400 -0.006 0.000 2.379 473 K HA 0.086 4.406 4.320 -0.001 0.000 0.194 473 K C 0.162 176.759 176.600 -0.006 0.000 1.031 473 K CA 0.085 56.358 56.287 -0.023 0.000 1.037 473 K CB 0.881 33.348 32.500 -0.056 0.000 0.824 473 K HN -0.080 nan 8.250 nan 0.000 0.516 474 V N 3.612 123.548 119.914 0.037 0.000 2.415 474 V HA 0.031 4.150 4.120 -0.001 0.000 0.267 474 V C -1.654 174.425 176.094 -0.025 0.000 1.042 474 V CA -1.077 61.236 62.300 0.021 0.000 1.000 474 V CB 0.833 32.692 31.823 0.059 0.000 1.015 474 V HN 0.024 nan 8.190 nan 0.000 0.478 475 P HA -0.199 nan 4.420 nan 0.000 0.217 475 P C 1.709 178.952 177.300 -0.095 0.000 1.158 475 P CA 1.868 64.923 63.100 -0.076 0.000 0.887 475 P CB 0.159 31.832 31.700 -0.045 0.000 0.792 476 G N -0.758 108.000 108.800 -0.069 0.000 2.442 476 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 476 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 476 G C 1.522 176.340 174.900 -0.138 0.000 1.141 476 G CA 0.808 45.858 45.100 -0.083 0.000 0.763 476 G HN 0.241 nan 8.290 nan 0.000 0.554 477 N N 0.420 119.039 118.700 -0.136 0.000 2.142 477 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 477 N C 2.370 177.527 175.510 -0.588 0.000 1.023 477 N CA 1.167 54.065 53.050 -0.254 0.000 0.852 477 N CB -0.529 37.963 38.487 0.009 0.000 0.998 477 N HN 0.223 nan 8.380 nan 0.000 0.424 478 V N 1.823 121.488 119.914 -0.415 0.000 2.261 478 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 478 V C 2.522 178.422 176.094 -0.323 0.000 1.047 478 V CA 1.867 63.867 62.300 -0.500 0.000 1.015 478 V CB -1.137 30.372 31.823 -0.523 0.000 0.642 478 V HN 0.281 nan 8.190 nan 0.000 0.446 479 A N -0.094 122.599 122.820 -0.212 0.000 1.948 479 A HA -0.284 4.036 4.320 -0.001 0.000 0.220 479 A C 2.478 179.977 177.584 -0.143 0.000 1.177 479 A CA 2.598 54.559 52.037 -0.127 0.000 0.636 479 A CB -0.600 18.344 19.000 -0.093 0.000 0.815 479 A HN 0.387 nan 8.150 nan 0.000 0.449 480 K N -0.821 119.454 120.400 -0.207 0.000 2.057 480 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 480 K C 2.209 178.687 176.600 -0.204 0.000 1.050 480 K CA 1.450 57.622 56.287 -0.192 0.000 0.935 480 K CB -1.222 31.154 32.500 -0.208 0.000 0.715 480 K HN 0.669 nan 8.250 nan 0.000 0.439 481 G N -0.213 108.379 108.800 -0.347 0.000 2.418 481 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.217 481 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.217 481 G C 1.749 176.667 174.900 0.030 0.000 1.158 481 G CA 0.960 45.944 45.100 -0.194 0.000 0.771 481 G HN 0.609 nan 8.290 nan 0.000 0.545 482 A N 1.251 124.102 122.820 0.052 0.000 1.902 482 A HA 0.255 4.575 4.320 -0.001 0.000 0.217 482 A C 2.828 180.358 177.584 -0.090 0.000 1.181 482 A CA 2.270 54.311 52.037 0.006 0.000 0.623 482 A CB -0.832 18.177 19.000 0.014 0.000 0.818 482 A HN 0.785 nan 8.150 nan 0.000 0.443 483 A N 0.230 123.002 122.820 -0.080 0.000 1.902 483 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 483 A C 1.956 179.499 177.584 -0.069 0.000 1.181 483 A CA 2.176 54.165 52.037 -0.079 0.000 0.623 483 A CB -0.795 18.163 19.000 -0.069 0.000 0.818 483 A HN 0.623 nan 8.150 nan 0.000 0.443 484 N N -0.265 118.401 118.700 -0.056 0.000 2.223 484 N HA -0.055 4.685 4.740 -0.001 0.000 0.185 484 N C 1.266 176.750 175.510 -0.043 0.000 1.016 484 N CA 1.221 54.247 53.050 -0.041 0.000 0.863 484 N CB -0.304 38.168 38.487 -0.025 0.000 0.983 484 N HN 0.478 nan 8.380 nan 0.000 0.429 485 L N -1.301 119.889 121.223 -0.055 0.000 2.592 485 L HA 0.291 4.631 4.340 -0.001 0.000 0.227 485 L C 1.121 177.918 176.870 -0.121 0.000 1.127 485 L CA 0.300 55.091 54.840 -0.081 0.000 0.884 485 L CB -0.222 41.781 42.059 -0.094 0.000 1.065 485 L HN 0.291 nan 8.230 nan 0.000 0.457 486 G N 1.293 110.023 108.800 -0.117 0.000 2.176 486 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.252 486 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.252 486 G C 0.222 175.015 174.900 -0.178 0.000 1.024 486 G CA -0.159 44.871 45.100 -0.116 0.000 0.755 486 G HN 0.320 nan 8.290 nan 0.000 0.507 487 I N 0.910 121.302 120.570 -0.296 0.000 2.452 487 I HA 0.228 4.398 4.170 -0.001 0.000 0.287 487 I C 1.234 177.083 176.117 -0.447 0.000 1.079 487 I CA 0.296 61.253 61.300 -0.573 0.000 1.387 487 I CB 1.322 38.833 38.000 -0.816 0.000 1.404 487 I HN 0.081 nan 8.210 nan 0.000 0.522 488 S N 4.025 119.477 115.700 -0.413 0.000 2.578 488 S HA 0.124 4.594 4.470 -0.001 0.000 0.228 488 S C -0.019 174.491 174.600 -0.149 0.000 1.022 488 S CA -0.402 57.711 58.200 -0.146 0.000 0.967 488 S CB 0.112 63.366 63.200 0.089 0.000 0.914 488 S HN 0.583 nan 8.310 nan 0.000 0.515 489 Y N 1.302 121.410 120.300 -0.320 0.000 2.300 489 Y HA 0.642 5.191 4.550 -0.001 0.000 0.328 489 Y C -3.122 172.678 175.900 -0.167 0.000 1.270 489 Y CA -3.715 54.077 58.100 -0.514 0.000 1.352 489 Y CB -1.307 36.500 38.460 -1.088 0.000 1.286 489 Y HN -0.178 nan 8.280 nan 0.000 0.536 490 P HA 0.069 nan 4.420 nan 0.000 0.264 490 P C -0.810 176.680 177.300 0.316 0.000 1.179 490 P CA 0.681 63.945 63.100 0.272 0.000 0.763 490 P CB 0.385 32.285 31.700 0.333 0.000 0.806 491 I N 1.712 122.456 120.570 0.290 0.000 2.466 491 I HA 0.532 4.701 4.170 -0.001 0.000 0.289 491 I C -0.227 175.866 176.117 -0.039 0.000 1.026 491 I CA -0.896 60.531 61.300 0.212 0.000 1.078 491 I CB 2.118 40.258 38.000 0.232 0.000 1.249 491 I HN 0.254 nan 8.210 nan 0.000 0.429 492 A N 7.626 130.243 122.820 -0.338 0.000 2.287 492 A HA 0.727 5.046 4.320 -0.001 0.000 0.317 492 A C -0.621 176.691 177.584 -0.454 0.000 1.220 492 A CA -0.511 50.959 52.037 -0.945 0.000 0.835 492 A CB 0.585 18.772 19.000 -1.354 0.000 1.180 492 A HN 0.705 nan 8.150 nan 0.000 0.500 493 L N 2.377 123.355 121.223 -0.408 0.000 2.325 493 L HA 0.225 4.565 4.340 -0.001 0.000 0.284 493 L C -0.042 176.711 176.870 -0.194 0.000 1.089 493 L CA -0.280 54.438 54.840 -0.203 0.000 0.836 493 L CB 0.726 42.691 42.059 -0.156 0.000 1.184 493 L HN 0.695 nan 8.230 nan 0.000 0.444 494 D N 1.982 122.308 120.400 -0.123 0.000 3.139 494 D HA 0.066 4.706 4.640 -0.001 0.000 0.268 494 D C 1.073 177.256 176.300 -0.195 0.000 1.322 494 D CA -0.046 53.893 54.000 -0.102 0.000 0.940 494 D CB 0.210 41.027 40.800 0.028 0.000 1.050 494 D HN 0.314 nan 8.370 nan 0.000 0.503 495 N N 0.501 119.063 118.700 -0.231 0.000 2.364 495 N HA -0.107 4.633 4.740 -0.001 0.000 0.183 495 N C 0.627 175.755 175.510 -0.637 0.000 1.022 495 N CA 0.649 53.485 53.050 -0.358 0.000 0.883 495 N CB 0.124 38.480 38.487 -0.219 0.000 0.965 495 N HN 0.327 nan 8.380 nan 0.000 0.438 496 N N 0.158 118.568 118.700 -0.483 0.000 2.230 496 N HA 0.023 4.763 4.740 -0.001 0.000 0.202 496 N C -0.418 174.874 175.510 -0.364 0.000 1.119 496 N CA -0.112 52.661 53.050 -0.462 0.000 0.851 496 N CB 0.134 38.519 38.487 -0.170 0.000 0.990 496 N HN 0.146 nan 8.380 nan 0.000 0.497 497 Y N -1.064 119.207 120.300 -0.049 0.000 4.324 497 Y HA -0.333 4.217 4.550 -0.001 0.000 0.224 497 Y C 1.577 177.517 175.900 0.067 0.000 1.113 497 Y CA 0.160 58.235 58.100 -0.042 0.000 1.887 497 Y CB -2.410 35.939 38.460 -0.185 0.000 1.602 497 Y HN 0.146 nan 8.280 nan 0.000 0.654 498 A N -0.783 122.118 122.820 0.136 0.000 1.930 498 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 498 A C 2.173 179.876 177.584 0.199 0.000 1.175 498 A CA 2.138 54.261 52.037 0.143 0.000 0.627 498 A CB -0.557 18.493 19.000 0.083 0.000 0.815 498 A HN 0.518 nan 8.150 nan 0.000 0.443 499 T N -1.528 113.162 114.554 0.226 0.000 2.937 499 T HA -0.108 4.242 4.350 -0.001 0.000 0.260 499 T C 1.609 176.561 174.700 0.421 0.000 1.051 499 T CA 0.835 63.106 62.100 0.285 0.000 1.141 499 T CB -0.284 68.679 68.868 0.157 0.000 0.879 499 T HN 0.704 nan 8.240 nan 0.000 0.459 500 W N 2.325 123.753 121.300 0.213 0.000 2.335 500 W HA -0.182 4.477 4.660 -0.001 0.000 0.311 500 W C 1.701 178.179 176.519 -0.067 0.000 1.213 500 W CA 1.564 58.897 57.345 -0.020 0.000 1.274 500 W CB -0.911 28.512 29.460 -0.062 0.000 1.148 500 W HN 0.209 nan 8.180 nan 0.000 0.498 501 T N 0.929 115.712 114.554 0.382 0.000 2.777 501 T HA -0.229 4.121 4.350 -0.001 0.000 0.266 501 T C 1.498 176.278 174.700 0.133 0.000 1.040 501 T CA 1.767 64.005 62.100 0.231 0.000 1.141 501 T CB -0.566 68.418 68.868 0.193 0.000 0.868 501 T HN 0.079 nan 8.240 nan 0.000 0.444 502 N N 0.314 119.119 118.700 0.176 0.000 2.223 502 N HA -0.079 4.661 4.740 -0.001 0.000 0.185 502 N C 0.977 176.517 175.510 0.050 0.000 1.016 502 N CA 1.026 54.151 53.050 0.126 0.000 0.863 502 N CB -0.279 38.318 38.487 0.183 0.000 0.983 502 N HN 0.395 nan 8.380 nan 0.000 0.429 503 Y N 0.614 120.866 120.300 -0.080 0.000 2.490 503 Y HA 0.280 4.830 4.550 -0.001 0.000 0.281 503 Y C 0.307 176.123 175.900 -0.139 0.000 1.174 503 Y CA 0.114 58.087 58.100 -0.210 0.000 1.295 503 Y CB 0.156 38.346 38.460 -0.450 0.000 1.062 503 Y HN -0.058 nan 8.280 nan 0.000 0.522 504 R N 0.280 120.763 120.500 -0.028 0.000 3.627 504 R HA -0.261 4.079 4.340 -0.001 0.000 0.281 504 R C -0.256 175.959 176.300 -0.142 0.000 1.140 504 R CA 0.607 56.681 56.100 -0.044 0.000 0.761 504 R CB -2.261 28.054 30.300 0.024 0.000 1.181 504 R HN 0.299 nan 8.270 nan 0.000 0.472 505 N N 1.272 119.643 118.700 -0.548 0.000 2.408 505 N HA 0.221 4.960 4.740 -0.001 0.000 0.260 505 N C 0.935 175.693 175.510 -1.253 0.000 1.242 505 N CA -0.076 52.314 53.050 -1.100 0.000 0.959 505 N CB 0.694 38.012 38.487 -1.948 0.000 1.201 505 N HN 0.375 nan 8.380 nan 0.000 0.511 506 R N -0.643 119.030 120.500 -1.377 0.000 2.433 506 R HA 0.216 4.556 4.340 -0.001 0.000 0.322 506 R C -1.107 174.570 176.300 -1.039 0.000 0.808 506 R CA -0.422 55.146 56.100 -0.886 0.000 1.046 506 R CB -0.470 29.382 30.300 -0.746 0.000 1.740 506 R HN 0.408 nan 8.270 nan 0.000 0.490 507 Y N -0.388 119.368 120.300 -0.906 0.000 2.553 507 Y HA 0.553 5.103 4.550 -0.001 0.000 0.347 507 Y C -0.850 174.830 175.900 -0.367 0.000 1.019 507 Y CA -1.037 56.783 58.100 -0.468 0.000 1.032 507 Y CB 1.680 39.906 38.460 -0.391 0.000 1.284 507 Y HN -0.088 nan 8.280 nan 0.000 0.466 508 W N 4.564 126.025 121.300 0.268 0.000 2.471 508 W HA 0.369 5.028 4.660 -0.001 0.000 0.318 508 W C -2.608 174.028 176.519 0.195 0.000 1.034 508 W CA -1.757 55.740 57.345 0.253 0.000 1.224 508 W CB 1.850 31.455 29.460 0.241 0.000 1.335 508 W HN 0.303 nan 8.180 nan 0.000 0.452 509 P HA 0.664 nan 4.420 nan 0.000 0.281 509 P C -1.209 176.240 177.300 0.250 0.000 1.281 509 P CA -0.334 63.003 63.100 0.395 0.000 0.811 509 P CB 2.371 34.279 31.700 0.348 0.000 1.154 510 A N 0.202 123.194 122.820 0.286 0.000 2.547 510 A HA 0.591 4.910 4.320 -0.001 0.000 0.297 510 A C -1.196 176.634 177.584 0.409 0.000 1.056 510 A CA -0.558 51.622 52.037 0.237 0.000 0.688 510 A CB 1.433 20.388 19.000 -0.076 0.000 1.282 510 A HN 0.534 nan 8.150 nan 0.000 0.400 511 E N 0.375 120.752 120.200 0.295 0.000 2.293 511 E HA 0.547 4.896 4.350 -0.001 0.000 0.270 511 E C -2.040 174.661 176.600 0.169 0.000 0.879 511 E CA -0.458 56.141 56.400 0.332 0.000 0.756 511 E CB 2.383 32.256 29.700 0.287 0.000 1.208 511 E HN 0.549 nan 8.360 nan 0.000 0.428 512 Y N 1.243 121.696 120.300 0.255 0.000 2.338 512 Y HA 0.341 4.890 4.550 -0.001 0.000 0.333 512 Y C -0.662 175.355 175.900 0.196 0.000 0.968 512 Y CA -0.912 57.329 58.100 0.234 0.000 1.123 512 Y CB 1.337 40.028 38.460 0.385 0.000 1.165 512 Y HN 0.351 nan 8.280 nan 0.000 0.452 513 L N 5.576 126.966 121.223 0.278 0.000 2.272 513 L HA 0.637 4.977 4.340 -0.001 0.000 0.289 513 L C -1.006 175.964 176.870 0.168 0.000 1.032 513 L CA -0.530 54.431 54.840 0.202 0.000 0.810 513 L CB 0.288 42.449 42.059 0.170 0.000 1.205 513 L HN 0.505 nan 8.230 nan 0.000 0.422 514 I N 4.306 124.962 120.570 0.143 0.000 2.377 514 I HA 0.345 4.515 4.170 -0.001 0.000 0.293 514 I C -0.253 175.903 176.117 0.064 0.000 0.987 514 I CA -0.912 60.456 61.300 0.113 0.000 1.185 514 I CB 1.535 39.614 38.000 0.131 0.000 1.341 514 I HN 0.633 nan 8.210 nan 0.000 0.455 515 D N 5.054 125.481 120.400 0.044 0.000 2.433 515 D HA 0.229 4.869 4.640 -0.001 0.000 0.255 515 D C 1.057 177.370 176.300 0.022 0.000 1.226 515 D CA -0.558 53.453 54.000 0.018 0.000 1.015 515 D CB 0.834 41.637 40.800 0.006 0.000 1.091 515 D HN 0.534 nan 8.370 nan 0.000 0.527 516 A N -0.710 122.116 122.820 0.010 0.000 2.125 516 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 516 A C 1.863 179.457 177.584 0.017 0.000 1.156 516 A CA 1.956 54.001 52.037 0.014 0.000 0.671 516 A CB -1.214 17.788 19.000 0.004 0.000 0.794 516 A HN 0.729 nan 8.150 nan 0.000 0.459 517 T N -4.874 109.689 114.554 0.016 0.000 3.107 517 T HA 0.402 4.752 4.350 -0.001 0.000 0.249 517 T C 1.299 176.013 174.700 0.023 0.000 1.096 517 T CA 1.035 63.145 62.100 0.016 0.000 1.012 517 T CB 0.033 68.907 68.868 0.010 0.000 0.977 517 T HN 1.634 nan 8.240 nan 0.000 0.527 518 G N 0.803 109.623 108.800 0.033 0.000 2.141 518 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.242 518 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.242 518 G C 0.065 174.992 174.900 0.044 0.000 0.982 518 G CA 0.067 45.193 45.100 0.044 0.000 0.662 518 G HN 0.709 nan 8.290 nan 0.000 0.527 519 T N 0.861 115.438 114.554 0.038 0.000 2.837 519 T HA 0.532 4.882 4.350 -0.001 0.000 0.285 519 T C 0.654 175.386 174.700 0.054 0.000 0.984 519 T CA -0.382 61.739 62.100 0.036 0.000 1.049 519 T CB 2.373 71.254 68.868 0.021 0.000 0.947 519 T HN 0.427 nan 8.240 nan 0.000 0.472 520 V N 5.056 125.008 119.914 0.064 0.000 2.572 520 V HA 0.206 4.326 4.120 -0.001 0.000 0.291 520 V C 1.148 177.284 176.094 0.069 0.000 1.039 520 V CA -0.029 62.331 62.300 0.099 0.000 1.055 520 V CB 0.652 32.549 31.823 0.124 0.000 0.969 520 V HN 0.776 nan 8.190 nan 0.000 0.482 521 R N 2.191 122.740 120.500 0.082 0.000 2.509 521 R HA 0.268 4.608 4.340 -0.001 0.000 0.297 521 R C -0.132 176.236 176.300 0.113 0.000 0.951 521 R CA -0.155 55.982 56.100 0.063 0.000 1.103 521 R CB 0.264 30.585 30.300 0.035 0.000 1.283 521 R HN 0.888 nan 8.270 nan 0.000 0.534 522 H N -0.313 118.745 119.070 -0.021 0.000 3.129 522 H HA 0.499 5.055 4.556 -0.001 0.000 0.342 522 H C -1.570 173.708 175.328 -0.084 0.000 1.092 522 H CA -0.425 55.587 56.048 -0.060 0.000 1.310 522 H CB 1.025 30.753 29.762 -0.056 0.000 1.932 522 H HN -0.079 nan 8.280 nan 0.000 0.507 523 I N 4.739 124.969 120.570 -0.566 0.000 2.499 523 I HA 0.337 4.506 4.170 -0.001 0.000 0.288 523 I C -0.946 174.708 176.117 -0.772 0.000 1.048 523 I CA -0.737 60.168 61.300 -0.658 0.000 1.062 523 I CB 2.059 39.650 38.000 -0.681 0.000 1.238 523 I HN 0.427 nan 8.210 nan 0.000 0.426 524 K N 6.332 126.395 120.400 -0.561 0.000 2.545 524 K HA 0.514 4.833 4.320 -0.001 0.000 0.252 524 K C -1.718 174.886 176.600 0.007 0.000 0.948 524 K CA -0.483 55.599 56.287 -0.342 0.000 0.827 524 K CB 1.353 33.717 32.500 -0.226 0.000 1.128 524 K HN 0.240 nan 8.250 nan 0.000 0.429 525 F N 2.177 121.994 119.950 -0.222 0.000 2.404 525 F HA 0.593 5.119 4.527 -0.001 0.000 0.339 525 F C 1.061 176.743 175.800 -0.195 0.000 1.105 525 F CA -0.339 57.560 58.000 -0.170 0.000 1.087 525 F CB 1.237 40.152 39.000 -0.141 0.000 1.143 525 F HN 0.832 nan 8.300 nan 0.000 0.491 526 G N 2.492 111.314 108.800 0.038 0.000 2.707 526 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.686 526 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.686 526 G C -0.823 174.080 174.900 0.005 0.000 1.315 526 G CA -0.963 44.121 45.100 -0.028 0.000 0.832 526 G HN 0.794 nan 8.290 nan 0.000 0.573 527 E N 0.286 120.493 120.200 0.011 0.000 2.289 527 E HA 0.544 4.893 4.350 -0.001 0.000 0.278 527 E C 0.756 177.277 176.600 -0.131 0.000 1.032 527 E CA 0.692 57.090 56.400 -0.003 0.000 0.854 527 E CB 0.658 30.407 29.700 0.082 0.000 1.046 527 E HN 2.292 nan 8.360 nan 0.000 0.409 528 G N 3.484 112.042 108.800 -0.403 0.000 2.371 528 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.663 528 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.663 528 G C -0.840 173.666 174.900 -0.657 0.000 1.311 528 G CA -0.394 44.378 45.100 -0.546 0.000 0.985 528 G HN 0.691 nan 8.290 nan 0.000 0.566 529 D N -1.181 118.979 120.400 -0.400 0.000 2.689 529 D HA -0.185 4.454 4.640 -0.001 0.000 0.237 529 D C 1.059 177.259 176.300 -0.166 0.000 1.148 529 D CA 1.584 55.466 54.000 -0.197 0.000 0.656 529 D CB -1.111 39.625 40.800 -0.106 0.000 1.050 529 D HN 0.596 nan 8.370 nan 0.000 0.426 530 Y N 0.321 120.664 120.300 0.071 0.000 2.181 530 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 530 Y C 2.348 178.431 175.900 0.304 0.000 1.146 530 Y CA 1.338 59.569 58.100 0.219 0.000 1.164 530 Y CB -0.222 38.251 38.460 0.021 0.000 0.982 530 Y HN 0.126 nan 8.280 nan 0.000 0.515 531 N N -0.096 118.797 118.700 0.322 0.000 2.223 531 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 531 N C 1.906 177.472 175.510 0.092 0.000 1.016 531 N CA 1.266 54.445 53.050 0.215 0.000 0.863 531 N CB -0.780 37.802 38.487 0.159 0.000 0.983 531 N HN 0.171 nan 8.380 nan 0.000 0.429 532 V N 0.849 120.799 119.914 0.060 0.000 2.295 532 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 532 V C 2.160 178.182 176.094 -0.121 0.000 1.049 532 V CA 1.968 64.257 62.300 -0.017 0.000 1.024 532 V CB -0.993 30.838 31.823 0.013 0.000 0.648 532 V HN 0.355 nan 8.190 nan 0.000 0.447 533 T N -0.618 113.904 114.554 -0.054 0.000 2.777 533 T HA -0.226 4.123 4.350 -0.001 0.000 0.266 533 T C 1.883 176.344 174.700 -0.398 0.000 1.040 533 T CA 1.740 63.717 62.100 -0.205 0.000 1.141 533 T CB -0.226 68.704 68.868 0.103 0.000 0.868 533 T HN 0.648 nan 8.240 nan 0.000 0.444 534 E N 0.471 120.460 120.200 -0.352 0.000 2.110 534 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 534 E C 2.042 178.445 176.600 -0.330 0.000 0.988 534 E CA 1.323 57.405 56.400 -0.531 0.000 0.804 534 E CB -0.106 29.506 29.700 -0.148 0.000 0.745 534 E HN 0.353 nan 8.360 nan 0.000 0.458 535 T N 1.149 115.585 114.554 -0.197 0.000 2.788 535 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 535 T C 1.765 176.330 174.700 -0.225 0.000 1.044 535 T CA 1.166 63.168 62.100 -0.164 0.000 1.139 535 T CB -0.100 68.705 68.868 -0.106 0.000 0.867 535 T HN 0.182 nan 8.240 nan 0.000 0.454 536 L N 0.460 121.506 121.223 -0.294 0.000 2.109 536 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 536 L C 2.624 179.317 176.870 -0.295 0.000 1.086 536 L CA 0.569 55.230 54.840 -0.298 0.000 0.760 536 L CB -0.615 41.195 42.059 -0.415 0.000 0.910 536 L HN 0.132 nan 8.230 nan 0.000 0.437 537 V N 0.210 119.898 119.914 -0.378 0.000 2.343 537 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 537 V C 2.648 178.487 176.094 -0.425 0.000 1.051 537 V CA 1.808 63.866 62.300 -0.404 0.000 1.036 537 V CB -0.577 30.906 31.823 -0.567 0.000 0.654 537 V HN 0.421 nan 8.190 nan 0.000 0.451 538 R N -0.521 119.710 120.500 -0.448 0.000 2.081 538 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 538 R C 2.425 178.581 176.300 -0.239 0.000 1.131 538 R CA 1.602 57.468 56.100 -0.390 0.000 0.960 538 R CB -0.343 29.791 30.300 -0.277 0.000 0.856 538 R HN 0.596 nan 8.270 nan 0.000 0.436 539 Q N 0.407 120.089 119.800 -0.196 0.000 2.084 539 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 539 Q C 2.187 178.111 176.000 -0.126 0.000 0.978 539 Q CA 1.241 56.962 55.803 -0.138 0.000 0.844 539 Q CB -0.050 28.613 28.738 -0.124 0.000 0.898 539 Q HN 0.365 nan 8.270 nan 0.000 0.426 540 L N 0.217 121.353 121.223 -0.145 0.000 2.141 540 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 540 L C 2.204 179.010 176.870 -0.105 0.000 1.094 540 L CA 0.632 55.406 54.840 -0.110 0.000 0.763 540 L CB -0.286 41.711 42.059 -0.104 0.000 0.908 540 L HN 0.272 nan 8.230 nan 0.000 0.437 541 L N -0.388 120.745 121.223 -0.150 0.000 2.093 541 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 541 L C 2.450 179.269 176.870 -0.086 0.000 1.085 541 L CA 1.058 55.821 54.840 -0.128 0.000 0.755 541 L CB -0.576 41.364 42.059 -0.198 0.000 0.904 541 L HN 0.395 nan 8.230 nan 0.000 0.435 542 N N -0.011 118.634 118.700 -0.091 0.000 2.216 542 N HA -0.174 4.566 4.740 -0.001 0.000 0.183 542 N C 1.312 176.794 175.510 -0.047 0.000 1.017 542 N CA 1.238 54.251 53.050 -0.061 0.000 0.861 542 N CB 0.080 38.529 38.487 -0.062 0.000 0.986 542 N HN 0.279 nan 8.380 nan 0.000 0.428 543 D N 0.642 121.011 120.400 -0.052 0.000 2.144 543 D HA -0.068 4.571 4.640 -0.001 0.000 0.199 543 D C 1.687 177.969 176.300 -0.029 0.000 0.984 543 D CA 0.826 54.803 54.000 -0.038 0.000 0.834 543 D CB -0.221 40.555 40.800 -0.040 0.000 0.955 543 D HN 0.320 nan 8.370 nan 0.000 0.465 544 A N -0.110 122.691 122.820 -0.032 0.000 1.968 544 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 544 A C 1.444 179.018 177.584 -0.016 0.000 1.169 544 A CA 0.893 52.917 52.037 -0.021 0.000 0.638 544 A CB 0.220 19.208 19.000 -0.021 0.000 0.812 544 A HN 0.041 nan 8.150 nan 0.000 0.446 545 K N 0.482 120.870 120.400 -0.020 0.000 2.814 545 K HA 0.412 4.732 4.320 -0.001 0.000 0.205 545 K C -3.365 173.226 176.600 -0.016 0.000 1.093 545 K CA -2.044 54.235 56.287 -0.014 0.000 1.035 545 K CB 0.623 33.117 32.500 -0.010 0.000 1.220 545 K HN 0.197 nan 8.250 nan 0.000 0.576 546 P HA 0.107 nan 4.420 nan 0.000 0.261 546 P C 0.897 178.189 177.300 -0.012 0.000 1.173 546 P CA 1.905 64.996 63.100 -0.016 0.000 0.760 546 P CB 0.634 32.326 31.700 -0.013 0.000 0.783 547 G N 1.515 110.308 108.800 -0.013 0.000 2.159 547 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.256 547 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.256 547 G C 0.261 175.158 174.900 -0.005 0.000 0.977 547 G CA -0.065 45.030 45.100 -0.008 0.000 0.652 547 G HN 0.686 nan 8.290 nan 0.000 0.531 548 V N 0.569 120.478 119.914 -0.008 0.000 2.763 548 V HA 0.431 4.551 4.120 -0.001 0.000 0.306 548 V C 0.669 176.766 176.094 0.005 0.000 1.059 548 V CA 0.495 62.794 62.300 -0.002 0.000 1.138 548 V CB 0.717 32.536 31.823 -0.008 0.000 0.940 548 V HN 0.318 nan 8.190 nan 0.000 0.489 549 K N 7.006 127.415 120.400 0.015 0.000 2.213 549 K HA 0.624 4.944 4.320 -0.001 0.000 0.270 549 K C -1.040 175.587 176.600 0.045 0.000 1.002 549 K CA -0.293 56.008 56.287 0.023 0.000 0.868 549 K CB 1.401 33.912 32.500 0.019 0.000 1.093 549 K HN 0.593 nan 8.250 nan 0.000 0.454 550 L N 3.867 125.126 121.223 0.060 0.000 2.341 550 L HA 0.570 4.910 4.340 -0.001 0.000 0.267 550 L C -1.770 175.163 176.870 0.104 0.000 1.009 550 L CA -2.131 52.779 54.840 0.117 0.000 0.819 550 L CB 1.302 43.455 42.059 0.156 0.000 1.323 550 L HN 0.559 nan 8.230 nan 0.000 0.425 551 P HA 0.122 nan 4.420 nan 0.000 0.275 551 P C -1.259 176.091 177.300 0.083 0.000 1.266 551 P CA -0.704 62.431 63.100 0.057 0.000 0.793 551 P CB 0.483 32.185 31.700 0.004 0.000 1.074 552 Q N 0.021 119.855 119.800 0.056 0.000 2.428 552 Q HA 0.197 4.536 4.340 -0.001 0.000 0.276 552 Q C -2.127 173.930 176.000 0.095 0.000 1.059 552 Q CA -1.433 54.411 55.803 0.068 0.000 0.923 552 Q CB -1.189 27.577 28.738 0.047 0.000 1.283 552 Q HN 0.263 nan 8.270 nan 0.000 0.447 553 P HA -0.095 nan 4.420 nan 0.000 0.264 553 P C 0.161 177.559 177.300 0.163 0.000 1.183 553 P CA 0.257 63.470 63.100 0.189 0.000 0.763 553 P CB 0.726 32.528 31.700 0.170 0.000 0.807 554 S N 2.170 118.001 115.700 0.218 0.000 2.442 554 S HA -0.130 4.340 4.470 -0.001 0.000 0.236 554 S C 1.777 176.466 174.600 0.147 0.000 1.007 554 S CA 1.613 59.907 58.200 0.156 0.000 0.965 554 S CB -0.760 62.575 63.200 0.224 0.000 0.773 554 S HN 0.580 nan 8.310 nan 0.000 0.504 555 S N -0.062 115.781 115.700 0.238 0.000 2.474 555 S HA -0.072 4.398 4.470 -0.001 0.000 0.235 555 S C 1.720 176.392 174.600 0.120 0.000 0.997 555 S CA 1.344 59.667 58.200 0.206 0.000 0.949 555 S CB -1.105 62.257 63.200 0.270 0.000 0.766 555 S HN 0.542 nan 8.310 nan 0.000 0.517 556 T N 2.439 117.053 114.554 0.100 0.000 2.759 556 T HA -0.084 4.266 4.350 -0.001 0.000 0.269 556 T C 1.836 176.558 174.700 0.037 0.000 1.042 556 T CA 1.955 64.094 62.100 0.065 0.000 1.140 556 T CB -0.644 68.257 68.868 0.054 0.000 0.864 556 T HN 0.872 nan 8.240 nan 0.000 0.455 557 T N -1.538 113.026 114.554 0.018 0.000 3.040 557 T HA 0.225 4.574 4.350 -0.001 0.000 0.266 557 T C 0.366 175.036 174.700 -0.049 0.000 1.005 557 T CA -0.377 61.716 62.100 -0.013 0.000 0.906 557 T CB 0.339 69.194 68.868 -0.022 0.000 1.082 557 T HN 0.072 nan 8.240 nan 0.000 0.531 558 T N 5.530 120.048 114.554 -0.060 0.000 2.842 558 T HA 0.485 4.834 4.350 -0.001 0.000 0.308 558 T C -2.754 171.891 174.700 -0.092 0.000 1.041 558 T CA -1.226 60.772 62.100 -0.171 0.000 0.964 558 T CB 1.638 70.310 68.868 -0.327 0.000 0.972 558 T HN 0.181 nan 8.240 nan 0.000 0.460 559 P HA 0.183 nan 4.420 nan 0.000 0.271 559 P C -0.717 176.654 177.300 0.119 0.000 1.216 559 P CA -0.342 62.774 63.100 0.028 0.000 0.776 559 P CB 0.829 32.535 31.700 0.009 0.000 0.881 560 D N 2.850 123.367 120.400 0.194 0.000 2.365 560 D HA 0.127 4.767 4.640 -0.001 0.000 0.237 560 D C 0.434 176.849 176.300 0.192 0.000 1.190 560 D CA -0.195 53.963 54.000 0.263 0.000 0.867 560 D CB -0.053 40.897 40.800 0.249 0.000 1.050 560 D HN 0.255 nan 8.370 nan 0.000 0.491 561 L N 3.127 124.471 121.223 0.202 0.000 2.848 561 L HA 0.164 4.504 4.340 -0.001 0.000 0.240 561 L C 0.615 177.578 176.870 0.155 0.000 1.232 561 L CA -0.252 54.675 54.840 0.146 0.000 1.031 561 L CB 0.018 42.143 42.059 0.111 0.000 1.338 561 L HN 0.186 nan 8.230 nan 0.000 0.509 562 T N 1.606 116.269 114.554 0.182 0.000 2.853 562 T HA 0.186 4.535 4.350 -0.001 0.000 0.298 562 T C -1.977 172.788 174.700 0.109 0.000 0.978 562 T CA -0.656 61.535 62.100 0.151 0.000 1.152 562 T CB 0.522 69.468 68.868 0.129 0.000 0.914 562 T HN 0.021 nan 8.240 nan 0.000 0.539 563 P HA 0.412 nan 4.420 nan 0.000 0.274 563 P C 0.114 177.457 177.300 0.072 0.000 1.246 563 P CA -0.573 62.581 63.100 0.089 0.000 0.795 563 P CB 0.392 32.154 31.700 0.104 0.000 1.006 564 R N 0.958 121.495 120.500 0.061 0.000 2.570 564 R HA 0.413 4.753 4.340 -0.001 0.000 0.277 564 R C 0.915 177.251 176.300 0.060 0.000 1.039 564 R CA 0.359 56.492 56.100 0.054 0.000 1.065 564 R CB -1.152 29.178 30.300 0.050 0.000 0.964 564 R HN 0.655 nan 8.270 nan 0.000 0.428 565 A N 1.569 124.421 122.820 0.053 0.000 2.958 565 A HA 0.491 4.810 4.320 -0.001 0.000 0.247 565 A C 1.066 178.689 177.584 0.065 0.000 1.679 565 A CA 0.588 52.657 52.037 0.055 0.000 1.345 565 A CB -0.641 18.379 19.000 0.034 0.000 1.013 565 A HN 1.796 nan 8.150 nan 0.000 0.641 566 A N 0.548 123.420 122.820 0.086 0.000 2.663 566 A HA 0.536 4.856 4.320 -0.001 0.000 0.273 566 A C 0.069 177.756 177.584 0.172 0.000 0.932 566 A CA -0.309 51.798 52.037 0.117 0.000 1.055 566 A CB -0.019 19.065 19.000 0.141 0.000 1.206 566 A HN 0.458 nan 8.150 nan 0.000 0.485 567 L N 0.046 121.333 121.223 0.108 0.000 2.439 567 L HA 0.372 4.712 4.340 -0.001 0.000 0.259 567 L C 0.693 177.551 176.870 -0.020 0.000 1.129 567 L CA -0.684 54.189 54.840 0.055 0.000 0.803 567 L CB 0.713 42.816 42.059 0.073 0.000 1.161 567 L HN 0.162 nan 8.230 nan 0.000 0.462 568 T N 1.878 116.274 114.554 -0.265 0.000 2.934 568 T HA 0.078 4.427 4.350 -0.001 0.000 0.306 568 T C -2.200 172.417 174.700 -0.138 0.000 1.042 568 T CA -0.502 61.393 62.100 -0.341 0.000 1.145 568 T CB 0.299 68.688 68.868 -0.797 0.000 0.982 568 T HN 0.334 nan 8.240 nan 0.000 0.544 569 P HA 0.076 nan 4.420 nan 0.000 0.268 569 P C -0.005 177.444 177.300 0.247 0.000 1.208 569 P CA -0.369 62.819 63.100 0.147 0.000 0.777 569 P CB 0.355 32.136 31.700 0.136 0.000 0.875 570 E N 1.089 121.402 120.200 0.189 0.000 2.694 570 E HA -0.039 4.311 4.350 -0.001 0.000 0.250 570 E C -0.638 175.918 176.600 -0.075 0.000 0.963 570 E CA 0.415 56.831 56.400 0.025 0.000 0.949 570 E CB -0.160 29.405 29.700 -0.225 0.000 0.911 570 E HN 0.292 nan 8.360 nan 0.000 0.500 571 T N 6.188 120.779 114.554 0.062 0.000 3.005 571 T HA 0.165 4.515 4.350 -0.001 0.000 0.323 571 T C -0.957 173.744 174.700 0.002 0.000 1.131 571 T CA -0.269 61.904 62.100 0.122 0.000 0.977 571 T CB -0.356 68.711 68.868 0.333 0.000 1.055 571 T HN 0.272 nan 8.240 nan 0.000 0.562 572 Y N 0.835 121.207 120.300 0.121 0.000 2.336 572 Y HA 0.316 4.865 4.550 -0.001 0.000 0.331 572 Y C 0.762 176.638 175.900 -0.039 0.000 1.211 572 Y CA -1.126 57.061 58.100 0.145 0.000 1.346 572 Y CB 0.412 38.962 38.460 0.149 0.000 1.271 572 Y HN 0.542 nan 8.280 nan 0.000 0.538 573 F N -0.111 119.948 119.950 0.181 0.000 2.704 573 F HA 0.300 4.827 4.527 -0.000 0.000 0.304 573 F C 1.396 177.331 175.800 0.224 0.000 1.094 573 F CA -0.513 57.540 58.000 0.088 0.000 1.275 573 F CB 0.179 39.101 39.000 -0.130 0.000 1.073 573 F HN 0.631 nan 8.300 nan 0.000 0.586 574 G N 0.528 109.556 108.800 0.379 0.000 2.354 574 G HA2 0.292 4.251 3.960 -0.001 0.000 0.266 574 G HA3 0.292 4.251 3.960 -0.001 0.000 0.266 574 G C 1.056 176.105 174.900 0.249 0.000 1.242 574 G CA -0.259 45.015 45.100 0.291 0.000 0.923 574 G HN 0.070 nan 8.290 nan 0.000 0.476 575 V N 3.549 123.632 119.914 0.282 0.000 2.363 575 V HA -0.251 3.869 4.120 -0.001 0.000 0.254 575 V C 2.839 179.020 176.094 0.145 0.000 1.074 575 V CA 2.589 65.058 62.300 0.282 0.000 1.069 575 V CB -0.781 31.155 31.823 0.188 0.000 0.659 575 V HN 0.795 nan 8.190 nan 0.000 0.455 576 G N -1.279 107.572 108.800 0.086 0.000 2.712 576 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.212 576 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.212 576 G C 1.645 176.520 174.900 -0.042 0.000 1.142 576 G CA 0.625 45.737 45.100 0.021 0.000 0.789 576 G HN 0.509 nan 8.290 nan 0.000 0.535 577 K N -0.728 119.636 120.400 -0.061 0.000 2.391 577 K HA 0.314 4.634 4.320 -0.001 0.000 0.197 577 K C 0.826 177.350 176.600 -0.125 0.000 1.087 577 K CA -0.331 55.824 56.287 -0.220 0.000 1.012 577 K CB 0.695 32.902 32.500 -0.488 0.000 0.925 577 K HN 0.148 nan 8.250 nan 0.000 0.547 578 V N 1.600 121.508 119.914 -0.010 0.000 2.681 578 V HA -0.013 4.106 4.120 -0.001 0.000 0.306 578 V C 0.877 176.973 176.094 0.004 0.000 1.077 578 V CA 1.277 63.572 62.300 -0.007 0.000 1.224 578 V CB 1.185 32.853 31.823 -0.258 0.000 0.879 578 V HN 0.226 nan 8.190 nan 0.000 0.494 579 V N 5.638 125.596 119.914 0.074 0.000 3.392 579 V HA 0.310 4.430 4.120 -0.001 0.000 0.285 579 V C 0.607 176.722 176.094 0.035 0.000 1.582 579 V CA 0.634 62.968 62.300 0.058 0.000 1.034 579 V CB 0.511 32.400 31.823 0.110 0.000 0.846 579 V HN 1.056 nan 8.190 nan 0.000 0.431 580 N N -0.426 118.293 118.700 0.032 0.000 2.536 580 N HA 0.106 4.845 4.740 -0.001 0.000 0.286 580 N C -0.590 174.770 175.510 -0.250 0.000 1.577 580 N CA -0.387 52.642 53.050 -0.035 0.000 0.883 580 N CB -0.209 38.316 38.487 0.063 0.000 1.390 580 N HN 0.402 nan 8.380 nan 0.000 0.491 581 Y N 1.454 121.415 120.300 -0.565 0.000 2.486 581 Y HA 0.562 5.112 4.550 -0.001 0.000 0.348 581 Y C 1.092 176.646 175.900 -0.577 0.000 1.000 581 Y CA -0.481 56.973 58.100 -1.077 0.000 1.253 581 Y CB 0.599 38.495 38.460 -0.940 0.000 1.140 581 Y HN 0.234 nan 8.280 nan 0.000 0.526 582 G N 4.396 112.641 108.800 -0.925 0.000 3.448 582 G HA2 0.269 4.229 3.960 -0.001 0.000 0.261 582 G HA3 0.269 4.229 3.960 -0.001 0.000 0.261 582 G C 0.446 174.913 174.900 -0.721 0.000 1.173 582 G CA 0.073 44.793 45.100 -0.633 0.000 0.835 582 G HN 0.955 nan 8.290 nan 0.000 0.534 583 G N -0.494 107.511 108.800 -1.326 0.000 2.425 583 G HA2 0.507 4.467 3.960 -0.001 0.000 0.302 583 G HA3 0.507 4.467 3.960 -0.001 0.000 0.302 583 G C 0.462 175.091 174.900 -0.452 0.000 1.159 583 G CA -0.103 44.497 45.100 -0.832 0.000 0.865 583 G HN 0.340 nan 8.290 nan 0.000 0.515 584 G N -0.898 107.837 108.800 -0.109 0.000 2.398 584 G HA2 0.599 4.559 3.960 -0.001 0.000 0.246 584 G HA3 0.599 4.559 3.960 -0.001 0.000 0.246 584 G C 0.703 175.667 174.900 0.106 0.000 1.289 584 G CA 0.896 45.986 45.100 -0.016 0.000 0.869 584 G HN 1.864 nan 8.290 nan 0.000 0.543 585 G N -0.046 108.828 108.800 0.124 0.000 2.661 585 G HA2 0.410 4.370 3.960 -0.001 0.000 0.685 585 G HA3 0.410 4.370 3.960 -0.001 0.000 0.685 585 G C 0.258 175.348 174.900 0.317 0.000 1.298 585 G CA -0.165 45.046 45.100 0.185 0.000 0.855 585 G HN 2.038 nan 8.290 nan 0.000 0.560 586 A N -0.435 122.525 122.820 0.232 0.000 2.448 586 A HA 0.574 4.894 4.320 -0.001 0.000 0.239 586 A C -0.172 177.595 177.584 0.303 0.000 1.080 586 A CA 1.016 53.195 52.037 0.237 0.000 0.779 586 A CB 0.553 19.635 19.000 0.136 0.000 1.026 586 A HN 2.036 nan 8.150 nan 0.000 0.499 587 Y N -0.427 119.937 120.300 0.107 0.000 2.520 587 Y HA 0.469 5.019 4.550 -0.001 0.000 0.339 587 Y C 0.050 175.973 175.900 0.039 0.000 1.113 587 Y CA 0.552 58.650 58.100 -0.003 0.000 1.255 587 Y CB 0.367 38.670 38.460 -0.262 0.000 1.099 587 Y HN 0.920 nan 8.280 nan 0.000 0.628 588 D N 1.456 121.891 120.400 0.058 0.000 2.467 588 D HA 0.463 5.102 4.640 -0.001 0.000 0.245 588 D C -0.363 175.945 176.300 0.013 0.000 1.038 588 D CA -0.798 53.236 54.000 0.055 0.000 1.038 588 D CB 1.398 42.231 40.800 0.056 0.000 1.278 588 D HN 0.544 nan 8.370 nan 0.000 0.564 589 E N -1.187 119.032 120.200 0.032 0.000 2.425 589 E HA 0.449 4.799 4.350 -0.001 0.000 0.258 589 E C 0.778 177.397 176.600 0.031 0.000 1.151 589 E CA 1.129 57.546 56.400 0.029 0.000 0.958 589 E CB 0.351 30.074 29.700 0.037 0.000 0.968 589 E HN 1.366 nan 8.360 nan 0.000 0.451 590 G N 0.926 109.749 108.800 0.037 0.000 2.631 590 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.504 590 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.504 590 G C -0.553 174.388 174.900 0.069 0.000 1.306 590 G CA -0.264 44.861 45.100 0.041 0.000 0.897 590 G HN 0.640 nan 8.290 nan 0.000 0.520 591 S N -0.799 114.941 115.700 0.065 0.000 2.651 591 S HA 1.036 5.506 4.470 -0.001 0.000 0.291 591 S C 0.383 175.029 174.600 0.075 0.000 1.141 591 S CA 1.020 59.282 58.200 0.103 0.000 1.027 591 S CB 1.246 64.487 63.200 0.069 0.000 1.043 591 S HN 2.515 nan 8.310 nan 0.000 0.530 592 A N 1.771 124.660 122.820 0.115 0.000 2.522 592 A HA 0.552 4.872 4.320 -0.001 0.000 0.291 592 A C -1.747 175.824 177.584 -0.021 0.000 1.039 592 A CA -0.586 51.415 52.037 -0.060 0.000 0.643 592 A CB 0.596 19.421 19.000 -0.292 0.000 1.310 592 A HN 0.774 nan 8.150 nan 0.000 0.436 593 V N 1.389 121.222 119.914 -0.136 0.000 2.370 593 V HA 0.584 4.703 4.120 -0.001 0.000 0.279 593 V C -0.761 175.272 176.094 -0.103 0.000 1.029 593 V CA 0.025 62.333 62.300 0.014 0.000 0.870 593 V CB 0.295 32.127 31.823 0.015 0.000 0.984 593 V HN 0.614 nan 8.190 nan 0.000 0.451 594 F N 2.413 122.482 119.950 0.199 0.000 2.509 594 F HA 0.686 5.212 4.527 -0.001 0.000 0.334 594 F C 0.344 176.239 175.800 0.159 0.000 1.060 594 F CA -0.788 57.331 58.000 0.198 0.000 0.997 594 F CB 1.274 40.423 39.000 0.248 0.000 1.271 594 F HN 0.387 nan 8.300 nan 0.000 0.488 595 D N -0.572 120.042 120.400 0.357 0.000 2.736 595 D HA 0.195 4.834 4.640 -0.001 0.000 0.223 595 D C -1.363 175.114 176.300 0.295 0.000 1.231 595 D CA -0.436 53.675 54.000 0.185 0.000 0.818 595 D CB 1.618 42.482 40.800 0.107 0.000 1.587 595 D HN 0.438 nan 8.370 nan 0.000 0.463 596 Y N 1.387 121.786 120.300 0.165 0.000 2.497 596 Y HA 0.165 4.715 4.550 -0.001 0.000 0.334 596 Y C -1.135 174.804 175.900 0.066 0.000 1.199 596 Y CA -1.390 56.777 58.100 0.112 0.000 1.425 596 Y CB 0.420 38.938 38.460 0.098 0.000 1.291 596 Y HN 0.168 nan 8.280 nan 0.000 0.562 597 P HA 0.122 nan 4.420 nan 0.000 0.276 597 P C -2.283 175.060 177.300 0.071 0.000 1.261 597 P CA -1.428 61.719 63.100 0.078 0.000 0.800 597 P CB 0.640 32.333 31.700 -0.011 0.000 1.066 598 P HA -0.095 nan 4.420 nan 0.000 0.216 598 P C 0.235 177.545 177.300 0.018 0.000 1.153 598 P CA 1.572 64.692 63.100 0.034 0.000 0.858 598 P CB -0.089 31.621 31.700 0.018 0.000 0.789 599 S N -1.527 114.169 115.700 -0.008 0.000 2.575 599 S HA 0.545 5.014 4.470 -0.001 0.000 0.278 599 S C -1.140 173.423 174.600 -0.061 0.000 1.139 599 S CA -1.008 57.174 58.200 -0.030 0.000 0.954 599 S CB 1.315 64.497 63.200 -0.031 0.000 1.054 599 S HN -0.068 nan 8.310 nan 0.000 0.483 600 L N 3.328 124.502 121.223 -0.081 0.000 2.309 600 L HA 0.843 5.183 4.340 -0.001 0.000 0.282 600 L C 0.441 177.244 176.870 -0.111 0.000 1.036 600 L CA -0.243 54.524 54.840 -0.121 0.000 0.806 600 L CB 1.088 43.060 42.059 -0.146 0.000 1.220 600 L HN 1.065 nan 8.230 nan 0.000 0.429 601 A N 4.006 126.751 122.820 -0.125 0.000 2.429 601 A HA 0.620 4.939 4.320 -0.001 0.000 0.242 601 A C 0.429 177.955 177.584 -0.096 0.000 1.088 601 A CA 0.146 52.120 52.037 -0.105 0.000 0.784 601 A CB -0.199 18.734 19.000 -0.111 0.000 1.038 601 A HN 1.156 nan 8.150 nan 0.000 0.501 602 A N 0.886 123.655 122.820 -0.086 0.000 2.406 602 A HA 0.410 4.730 4.320 -0.001 0.000 0.243 602 A C 0.772 178.317 177.584 -0.066 0.000 1.082 602 A CA 0.111 52.098 52.037 -0.083 0.000 0.786 602 A CB -0.283 18.662 19.000 -0.091 0.000 1.029 602 A HN 1.223 nan 8.150 nan 0.000 0.495 603 N N -0.386 118.285 118.700 -0.048 0.000 2.707 603 N HA -0.151 4.589 4.740 -0.001 0.000 0.253 603 N C -0.489 175.029 175.510 0.013 0.000 0.998 603 N CA 1.480 54.521 53.050 -0.014 0.000 0.751 603 N CB -1.173 37.294 38.487 -0.034 0.000 0.920 603 N HN 0.621 nan 8.380 nan 0.000 0.539 604 S N -0.623 115.083 115.700 0.009 0.000 2.651 604 S HA 0.826 5.296 4.470 -0.001 0.000 0.279 604 S C -0.571 174.059 174.600 0.049 0.000 1.148 604 S CA -0.998 57.194 58.200 -0.013 0.000 0.837 604 S CB 2.108 65.225 63.200 -0.138 0.000 1.138 604 S HN 0.327 nan 8.310 nan 0.000 0.478 605 F N -0.401 119.510 119.950 -0.065 0.000 2.603 605 F HA 1.008 5.535 4.527 -0.001 0.000 0.317 605 F C -0.541 175.237 175.800 -0.036 0.000 1.066 605 F CA -1.119 56.859 58.000 -0.038 0.000 0.941 605 F CB 0.860 39.883 39.000 0.038 0.000 1.291 605 F HN 0.772 nan 8.300 nan 0.000 0.472 606 A N 2.586 125.486 122.820 0.134 0.000 2.532 606 A HA 0.901 5.221 4.320 -0.001 0.000 0.290 606 A C -1.848 175.994 177.584 0.431 0.000 1.143 606 A CA -1.011 51.104 52.037 0.129 0.000 0.728 606 A CB 1.672 20.649 19.000 -0.039 0.000 1.317 606 A HN 0.903 nan 8.150 nan 0.000 0.414 607 L N 0.199 121.722 121.223 0.500 0.000 2.370 607 L HA 0.763 5.103 4.340 -0.001 0.000 0.266 607 L C -0.036 177.156 176.870 0.536 0.000 1.002 607 L CA -0.668 54.377 54.840 0.342 0.000 0.818 607 L CB 2.191 43.983 42.059 -0.445 0.000 1.325 607 L HN 0.840 nan 8.230 nan 0.000 0.418 608 R N 1.297 122.101 120.500 0.506 0.000 2.514 608 R HA 0.709 5.048 4.340 -0.001 0.000 0.296 608 R C -0.402 176.161 176.300 0.438 0.000 1.012 608 R CA 0.269 56.483 56.100 0.189 0.000 0.897 608 R CB 1.822 31.779 30.300 -0.572 0.000 1.184 608 R HN 0.885 nan 8.270 nan 0.000 0.440 609 G N 0.635 109.666 108.800 0.384 0.000 2.409 609 G HA2 0.097 4.056 3.960 -0.001 0.000 0.421 609 G HA3 0.097 4.056 3.960 -0.001 0.000 0.421 609 G C -1.399 173.713 174.900 0.353 0.000 1.259 609 G CA -0.479 44.776 45.100 0.258 0.000 1.011 609 G HN 0.764 nan 8.290 nan 0.000 0.497 610 R N -1.335 119.205 120.500 0.068 0.000 2.221 610 R HA 0.648 4.987 4.340 -0.001 0.000 0.327 610 R C -0.563 175.680 176.300 -0.094 0.000 1.033 610 R CA 0.253 56.404 56.100 0.087 0.000 0.887 610 R CB 0.227 30.518 30.300 -0.015 0.000 1.057 610 R HN 1.042 nan 8.270 nan 0.000 0.455 611 W N 0.532 121.950 121.300 0.196 0.000 2.950 611 W HA 0.662 5.321 4.660 -0.000 0.000 0.340 611 W C -0.272 176.302 176.519 0.090 0.000 1.139 611 W CA -0.736 56.663 57.345 0.090 0.000 1.188 611 W CB 2.387 31.829 29.460 -0.029 0.000 1.426 611 W HN 0.831 nan 8.180 nan 0.000 0.531 612 A N 3.315 126.280 122.820 0.243 0.000 2.287 612 A HA 0.849 5.168 4.320 -0.001 0.000 0.317 612 A C -1.290 176.355 177.584 0.101 0.000 1.220 612 A CA -0.605 51.512 52.037 0.133 0.000 0.835 612 A CB 0.325 19.358 19.000 0.056 0.000 1.180 612 A HN 0.649 nan 8.150 nan 0.000 0.500 613 L N 2.720 123.979 121.223 0.060 0.000 2.329 613 L HA 0.675 5.014 4.340 -0.001 0.000 0.279 613 L C -0.558 176.326 176.870 0.024 0.000 1.014 613 L CA -0.748 54.089 54.840 -0.005 0.000 0.814 613 L CB 1.868 43.827 42.059 -0.166 0.000 1.257 613 L HN 0.934 nan 8.230 nan 0.000 0.424 614 D N -1.187 119.241 120.400 0.047 0.000 2.664 614 D HA 0.160 4.800 4.640 -0.001 0.000 0.292 614 D C 0.494 176.854 176.300 0.100 0.000 1.214 614 D CA -0.681 53.358 54.000 0.065 0.000 0.932 614 D CB 0.616 41.450 40.800 0.057 0.000 1.420 614 D HN 0.105 nan 8.370 nan 0.000 0.471 615 Y N -1.281 119.079 120.300 0.099 0.000 2.384 615 Y HA -0.110 4.440 4.550 -0.001 0.000 0.289 615 Y C 2.188 178.187 175.900 0.164 0.000 1.152 615 Y CA 1.300 59.468 58.100 0.113 0.000 1.258 615 Y CB -0.499 38.011 38.460 0.082 0.000 0.979 615 Y HN 0.433 nan 8.280 nan 0.000 0.549 616 Q N -1.008 118.903 119.800 0.185 0.000 2.089 616 Q HA 0.265 4.604 4.340 -0.001 0.000 0.195 616 Q C 1.414 177.579 176.000 0.274 0.000 0.963 616 Q CA 1.284 57.267 55.803 0.301 0.000 0.834 616 Q CB 0.154 29.087 28.738 0.325 0.000 0.906 616 Q HN 0.662 nan 8.270 nan 0.000 0.452 617 G N -1.049 107.796 108.800 0.076 0.000 2.435 617 G HA2 0.507 4.467 3.960 -0.001 0.000 0.296 617 G HA3 0.507 4.467 3.960 -0.001 0.000 0.296 617 G C -1.851 173.029 174.900 -0.033 0.000 1.240 617 G CA -0.165 44.924 45.100 -0.018 0.000 0.872 617 G HN 0.179 nan 8.290 nan 0.000 0.480 618 A N 0.171 122.936 122.820 -0.093 0.000 2.285 618 A HA 0.740 5.060 4.320 -0.001 0.000 0.310 618 A C -0.037 177.573 177.584 0.044 0.000 1.266 618 A CA -0.256 51.792 52.037 0.018 0.000 0.832 618 A CB 0.635 19.665 19.000 0.049 0.000 1.163 618 A HN 0.838 nan 8.150 nan 0.000 0.499 619 T N 1.916 116.505 114.554 0.058 0.000 2.771 619 T HA 0.290 4.640 4.350 -0.001 0.000 0.291 619 T C 0.665 175.336 174.700 -0.049 0.000 0.954 619 T CA 0.063 62.147 62.100 -0.026 0.000 1.045 619 T CB 1.061 69.887 68.868 -0.070 0.000 0.917 619 T HN 0.708 nan 8.240 nan 0.000 0.484 620 S N 2.581 118.118 115.700 -0.271 0.000 2.515 620 S HA 0.009 4.479 4.470 -0.001 0.000 0.285 620 S C 0.785 175.109 174.600 -0.461 0.000 1.265 620 S CA -0.380 57.380 58.200 -0.734 0.000 1.079 620 S CB 0.156 62.968 63.200 -0.648 0.000 0.877 620 S HN 0.782 nan 8.310 nan 0.000 0.493 621 D N 4.213 124.320 120.400 -0.489 0.000 2.589 621 D HA 0.198 4.837 4.640 -0.001 0.000 0.262 621 D C 1.181 177.332 176.300 -0.248 0.000 1.410 621 D CA 0.596 54.437 54.000 -0.265 0.000 1.044 621 D CB -0.483 40.223 40.800 -0.157 0.000 1.016 621 D HN 0.698 nan 8.370 nan 0.000 0.349 622 G N -1.142 107.519 108.800 -0.231 0.000 2.690 622 G HA2 0.159 4.118 3.960 -0.001 0.000 0.239 622 G HA3 0.159 4.118 3.960 -0.001 0.000 0.239 622 G C 0.637 175.421 174.900 -0.193 0.000 1.233 622 G CA 0.492 45.491 45.100 -0.168 0.000 0.847 622 G HN 0.534 nan 8.290 nan 0.000 0.588 623 N N -0.341 118.282 118.700 -0.129 0.000 2.421 623 N HA 0.069 4.808 4.740 -0.001 0.000 0.201 623 N C 1.294 176.747 175.510 -0.095 0.000 1.198 623 N CA 1.177 54.159 53.050 -0.114 0.000 0.838 623 N CB -0.161 38.279 38.487 -0.078 0.000 1.011 623 N HN 0.702 nan 8.380 nan 0.000 0.463 624 D N -2.052 118.285 120.400 -0.103 0.000 2.479 624 D HA 0.241 4.880 4.640 -0.001 0.000 0.216 624 D C 0.801 177.073 176.300 -0.046 0.000 1.110 624 D CA 0.329 54.295 54.000 -0.056 0.000 0.841 624 D CB -0.616 40.164 40.800 -0.033 0.000 1.040 624 D HN 0.365 nan 8.370 nan 0.000 0.505 625 A N 0.701 123.418 122.820 -0.172 0.000 2.598 625 A HA 0.414 4.734 4.320 -0.001 0.000 0.239 625 A C 0.439 178.103 177.584 0.134 0.000 1.032 625 A CA 0.739 52.634 52.037 -0.238 0.000 0.760 625 A CB -0.112 18.234 19.000 -1.090 0.000 0.946 625 A HN 0.584 nan 8.150 nan 0.000 0.512 626 A N 2.193 125.366 122.820 0.588 0.000 2.606 626 A HA 0.762 5.082 4.320 -0.001 0.000 0.293 626 A C -0.812 177.232 177.584 0.766 0.000 1.082 626 A CA -0.509 51.878 52.037 0.584 0.000 0.685 626 A CB 1.086 20.317 19.000 0.386 0.000 1.284 626 A HN 0.867 nan 8.150 nan 0.000 0.408 627 I N 0.907 121.830 120.570 0.587 0.000 2.499 627 I HA 0.406 4.575 4.170 -0.001 0.000 0.288 627 I C -0.295 176.010 176.117 0.313 0.000 1.048 627 I CA -0.492 61.085 61.300 0.462 0.000 1.062 627 I CB 2.240 40.480 38.000 0.401 0.000 1.238 627 I HN 0.697 nan 8.210 nan 0.000 0.426 628 K N 6.166 126.602 120.400 0.060 0.000 2.206 628 K HA 0.700 5.019 4.320 -0.001 0.000 0.264 628 K C -1.700 174.887 176.600 -0.023 0.000 0.967 628 K CA -0.629 55.546 56.287 -0.186 0.000 0.844 628 K CB 1.768 33.766 32.500 -0.838 0.000 1.099 628 K HN 0.467 nan 8.250 nan 0.000 0.441 629 L N 4.055 125.270 121.223 -0.013 0.000 2.438 629 L HA 0.468 4.808 4.340 -0.001 0.000 0.270 629 L C -1.765 175.125 176.870 0.034 0.000 0.972 629 L CA -0.387 54.468 54.840 0.025 0.000 0.831 629 L CB 1.862 43.843 42.059 -0.130 0.000 1.273 629 L HN 0.608 nan 8.230 nan 0.000 0.405 630 N N 4.472 123.180 118.700 0.013 0.000 2.424 630 N HA 0.474 5.213 4.740 -0.001 0.000 0.271 630 N C -1.294 174.217 175.510 0.003 0.000 0.985 630 N CA -0.093 52.916 53.050 -0.070 0.000 0.921 630 N CB 1.398 39.831 38.487 -0.090 0.000 1.149 630 N HN 0.637 nan 8.380 nan 0.000 0.492 631 Y N -1.294 118.976 120.300 -0.049 0.000 2.698 631 Y HA 0.552 5.102 4.550 -0.001 0.000 0.332 631 Y C -0.764 175.118 175.900 -0.030 0.000 1.119 631 Y CA -1.078 56.971 58.100 -0.085 0.000 1.109 631 Y CB 1.532 39.951 38.460 -0.069 0.000 1.308 631 Y HN 0.404 nan 8.280 nan 0.000 0.499 632 H N 1.198 120.293 119.070 0.042 0.000 3.108 632 H HA 0.740 5.295 4.556 -0.001 0.000 0.301 632 H C -1.687 173.684 175.328 0.073 0.000 1.139 632 H CA -0.048 56.000 56.048 0.001 0.000 1.552 632 H CB 0.668 30.388 29.762 -0.070 0.000 1.663 632 H HN 1.190 nan 8.280 nan 0.000 0.517 633 A N 4.090 126.920 122.820 0.018 0.000 2.438 633 A HA 0.214 4.533 4.320 -0.001 0.000 0.301 633 A C -0.453 177.178 177.584 0.079 0.000 1.101 633 A CA -0.610 51.431 52.037 0.007 0.000 0.621 633 A CB 1.133 20.201 19.000 0.113 0.000 1.350 633 A HN 0.488 nan 8.150 nan 0.000 0.496 634 K N -0.519 119.920 120.400 0.065 0.000 2.262 634 K HA 0.146 4.466 4.320 -0.001 0.000 0.200 634 K C -0.805 175.821 176.600 0.044 0.000 1.058 634 K CA 0.721 57.044 56.287 0.061 0.000 0.974 634 K CB 0.240 32.768 32.500 0.047 0.000 0.910 634 K HN 0.717 nan 8.250 nan 0.000 0.484 635 D N 0.729 121.150 120.400 0.035 0.000 2.457 635 D HA 0.306 4.946 4.640 -0.001 0.000 0.240 635 D C -1.041 175.154 176.300 -0.176 0.000 1.041 635 D CA -0.485 53.455 54.000 -0.099 0.000 0.861 635 D CB 2.749 43.524 40.800 -0.042 0.000 1.394 635 D HN -0.190 nan 8.370 nan 0.000 0.473 636 V N 1.825 121.461 119.914 -0.464 0.000 2.656 636 V HA 0.459 4.578 4.120 -0.001 0.000 0.307 636 V C -1.184 174.561 176.094 -0.581 0.000 1.051 636 V CA -0.729 61.309 62.300 -0.437 0.000 0.893 636 V CB 1.472 32.977 31.823 -0.530 0.000 0.999 636 V HN 0.447 nan 8.190 nan 0.000 0.426 637 Y N 3.499 123.731 120.300 -0.115 0.000 2.512 637 Y HA 0.700 5.250 4.550 -0.001 0.000 0.348 637 Y C -0.222 175.687 175.900 0.014 0.000 0.990 637 Y CA -0.731 57.349 58.100 -0.033 0.000 1.033 637 Y CB 2.287 40.704 38.460 -0.071 0.000 1.259 637 Y HN 0.552 nan 8.280 nan 0.000 0.461 638 I N 2.379 123.026 120.570 0.129 0.000 2.433 638 I HA 0.551 4.721 4.170 -0.001 0.000 0.292 638 I C -1.411 174.648 176.117 -0.097 0.000 1.001 638 I CA -0.982 60.229 61.300 -0.148 0.000 1.119 638 I CB 1.136 38.971 38.000 -0.275 0.000 1.289 638 I HN 0.402 nan 8.210 nan 0.000 0.438 639 V N 8.258 128.067 119.914 -0.175 0.000 2.334 639 V HA 0.338 4.458 4.120 -0.001 0.000 0.267 639 V C -0.153 175.927 176.094 -0.024 0.000 1.040 639 V CA -0.291 61.947 62.300 -0.105 0.000 0.866 639 V CB 1.096 32.837 31.823 -0.136 0.000 1.019 639 V HN 0.496 nan 8.190 nan 0.000 0.468 640 V N 4.762 124.681 119.914 0.009 0.000 2.876 640 V HA 0.996 5.116 4.120 -0.001 0.000 0.312 640 V C 0.260 176.370 176.094 0.027 0.000 1.085 640 V CA 0.112 62.430 62.300 0.030 0.000 0.945 640 V CB 2.322 34.083 31.823 -0.103 0.000 1.017 640 V HN 0.832 nan 8.190 nan 0.000 0.428 641 G N 2.242 111.117 108.800 0.125 0.000 2.568 641 G HA2 0.819 4.779 3.960 -0.001 0.000 0.313 641 G HA3 0.819 4.779 3.960 -0.001 0.000 0.313 641 G C 0.033 174.914 174.900 -0.031 0.000 1.227 641 G CA -0.162 44.953 45.100 0.024 0.000 0.979 641 G HN 2.010 nan 8.290 nan 0.000 0.486 642 G N -1.252 107.522 108.800 -0.044 0.000 2.655 642 G HA2 0.268 4.227 3.960 -0.001 0.000 0.680 642 G HA3 0.268 4.227 3.960 -0.001 0.000 0.680 642 G C -0.386 174.476 174.900 -0.062 0.000 1.302 642 G CA -0.190 44.880 45.100 -0.051 0.000 0.872 642 G HN 1.138 nan 8.290 nan 0.000 0.540 643 T N 0.965 115.483 114.554 -0.061 0.000 2.797 643 T HA 0.855 5.205 4.350 -0.001 0.000 0.279 643 T C 0.826 175.481 174.700 -0.074 0.000 0.991 643 T CA 0.977 63.040 62.100 -0.062 0.000 0.979 643 T CB 1.308 70.147 68.868 -0.047 0.000 0.943 643 T HN 2.185 nan 8.240 nan 0.000 0.444 644 G N 1.979 110.729 108.800 -0.084 0.000 2.399 644 G HA2 0.491 4.451 3.960 -0.001 0.000 0.256 644 G HA3 0.491 4.451 3.960 -0.001 0.000 0.256 644 G C -1.371 173.473 174.900 -0.094 0.000 1.236 644 G CA -0.653 44.395 45.100 -0.087 0.000 0.914 644 G HN 0.688 nan 8.290 nan 0.000 0.482 645 T N 0.307 114.806 114.554 -0.092 0.000 2.893 645 T HA 0.680 5.030 4.350 -0.001 0.000 0.291 645 T C -1.005 173.642 174.700 -0.088 0.000 1.028 645 T CA -0.349 61.700 62.100 -0.086 0.000 0.995 645 T CB 1.898 70.729 68.868 -0.062 0.000 1.051 645 T HN 0.722 nan 8.240 nan 0.000 0.470 646 L N 2.358 123.529 121.223 -0.087 0.000 2.376 646 L HA 0.620 4.960 4.340 -0.001 0.000 0.275 646 L C -0.853 176.000 176.870 -0.028 0.000 0.987 646 L CA -0.342 54.459 54.840 -0.065 0.000 0.828 646 L CB 1.496 43.494 42.059 -0.101 0.000 1.249 646 L HN 0.642 nan 8.230 nan 0.000 0.409 647 T N 4.193 118.748 114.554 0.002 0.000 2.794 647 T HA 0.506 4.855 4.350 -0.001 0.000 0.280 647 T C -0.517 174.214 174.700 0.052 0.000 0.987 647 T CA -0.429 61.684 62.100 0.020 0.000 0.993 647 T CB 1.712 70.593 68.868 0.022 0.000 0.939 647 T HN 0.449 nan 8.240 nan 0.000 0.449 648 V N 1.731 121.676 119.914 0.051 0.000 2.555 648 V HA 0.898 5.018 4.120 -0.001 0.000 0.302 648 V C -0.407 175.726 176.094 0.065 0.000 1.038 648 V CA -0.660 61.683 62.300 0.071 0.000 0.887 648 V CB 1.327 33.188 31.823 0.063 0.000 0.991 648 V HN 0.649 nan 8.190 nan 0.000 0.434 656 T N 1.013 115.569 114.554 0.002 0.000 2.900 656 T HA 0.741 5.091 4.350 -0.001 0.000 0.295 656 T C -1.554 173.136 174.700 -0.017 0.000 1.044 656 T CA -0.433 61.663 62.100 -0.008 0.000 0.995 656 T CB 0.655 69.517 68.868 -0.010 0.000 1.072 656 T HN 0.802 nan 8.240 nan 0.000 0.473 657 L N 5.787 126.988 121.223 -0.036 0.000 2.438 657 L HA 0.532 4.871 4.340 -0.001 0.000 0.270 657 L C -2.379 174.436 176.870 -0.092 0.000 0.972 657 L CA -2.213 52.594 54.840 -0.055 0.000 0.831 657 L CB 2.669 44.690 42.059 -0.062 0.000 1.273 657 L HN 0.484 nan 8.230 nan 0.000 0.405 658 P HA 0.248 nan 4.420 nan 0.000 0.280 658 P C -1.080 176.134 177.300 -0.143 0.000 1.244 658 P CA -0.198 62.849 63.100 -0.087 0.000 0.784 658 P CB 1.581 33.251 31.700 -0.049 0.000 0.913 659 I N 2.853 123.327 120.570 -0.161 0.000 2.389 659 I HA 0.368 4.538 4.170 -0.001 0.000 0.288 659 I C 0.556 176.612 176.117 -0.102 0.000 0.999 659 I CA -0.312 60.860 61.300 -0.214 0.000 1.129 659 I CB 1.124 38.961 38.000 -0.273 0.000 1.288 659 I HN 0.508 nan 8.210 nan 0.000 0.444 660 S N 3.304 118.978 115.700 -0.043 0.000 2.588 660 S HA 0.922 5.392 4.470 -0.001 0.000 0.269 660 S C -0.261 174.341 174.600 0.005 0.000 1.157 660 S CA -0.201 57.986 58.200 -0.022 0.000 0.824 660 S CB 2.020 65.207 63.200 -0.022 0.000 1.126 660 S HN 1.512 nan 8.310 nan 0.000 0.464 661 G N 0.926 109.717 108.800 -0.014 0.000 2.725 661 G HA2 0.033 3.993 3.960 -0.001 0.000 0.220 661 G HA3 0.033 3.993 3.960 -0.001 0.000 0.220 661 G C -3.085 171.794 174.900 -0.034 0.000 1.357 661 G CA -0.538 44.551 45.100 -0.019 0.000 0.866 661 G HN 0.873 nan 8.290 nan 0.000 0.548 662 P HA 0.312 nan 4.420 nan 0.000 0.265 662 P C -2.156 175.068 177.300 -0.126 0.000 1.187 662 P CA -0.300 62.764 63.100 -0.061 0.000 0.766 662 P CB 0.113 31.784 31.700 -0.049 0.000 0.820 663 P HA 0.155 nan 4.420 nan 0.000 0.268 663 P C -0.166 176.804 177.300 -0.550 0.000 1.205 663 P CA 0.429 63.107 63.100 -0.703 0.000 0.771 663 P CB 0.603 31.284 31.700 -1.697 0.000 0.858 664 T N 0.110 114.469 114.554 -0.326 0.000 2.658 664 T HA 0.445 4.794 4.350 -0.001 0.000 0.305 664 T C -1.154 173.407 174.700 -0.232 0.000 1.551 664 T CA -0.500 61.487 62.100 -0.189 0.000 0.985 664 T CB 0.230 69.076 68.868 -0.036 0.000 1.731 664 T HN 0.375 nan 8.240 nan 0.000 0.486 665 T N 0.981 115.411 114.554 -0.206 0.000 2.869 665 T HA 0.550 4.900 4.350 -0.001 0.000 0.295 665 T C -0.661 173.884 174.700 -0.259 0.000 0.987 665 T CA -0.390 61.626 62.100 -0.141 0.000 1.109 665 T CB 0.218 69.028 68.868 -0.096 0.000 0.932 665 T HN 0.572 nan 8.240 nan 0.000 0.518 666 H N 2.100 121.219 119.070 0.081 0.000 2.823 666 H HA 0.277 4.833 4.556 -0.001 0.000 0.332 666 H C -0.355 175.034 175.328 0.101 0.000 0.980 666 H CA -0.591 55.502 56.048 0.074 0.000 1.286 666 H CB 1.763 31.528 29.762 0.006 0.000 1.541 666 H HN 0.783 nan 8.280 nan 0.000 0.521 667 Q N 2.709 122.621 119.800 0.188 0.000 2.271 667 Q HA 0.137 4.477 4.340 -0.001 0.000 0.273 667 Q C 0.656 176.612 176.000 -0.074 0.000 1.051 667 Q CA -0.173 55.580 55.803 -0.083 0.000 0.901 667 Q CB 0.706 29.371 28.738 -0.122 0.000 1.174 667 Q HN 0.603 nan 8.270 nan 0.000 0.385 668 V N 1.479 121.314 119.914 -0.132 0.000 3.645 668 V HA 0.336 4.455 4.120 -0.001 0.000 0.275 668 V C 0.056 176.093 176.094 -0.095 0.000 1.356 668 V CA -0.200 62.069 62.300 -0.052 0.000 1.051 668 V CB 0.893 32.738 31.823 0.037 0.000 0.828 668 V HN 0.404 nan 8.190 nan 0.000 0.441 669 V N 1.083 120.875 119.914 -0.203 0.000 2.612 669 V HA 0.840 4.960 4.120 -0.001 0.000 0.301 669 V C -0.202 175.779 176.094 -0.188 0.000 1.059 669 V CA 0.023 62.226 62.300 -0.162 0.000 0.886 669 V CB 1.480 33.195 31.823 -0.181 0.000 1.007 669 V HN 0.403 nan 8.190 nan 0.000 0.426 670 A N 3.604 126.368 122.820 -0.093 0.000 2.802 670 A HA 0.785 5.104 4.320 -0.001 0.000 0.344 670 A C 0.521 178.096 177.584 -0.015 0.000 1.215 670 A CA 0.076 52.075 52.037 -0.063 0.000 0.821 670 A CB 0.331 19.308 19.000 -0.039 0.000 1.099 670 A HN 1.052 nan 8.150 nan 0.000 0.479 671 G N -0.928 107.872 108.800 -0.000 0.000 2.599 671 G HA2 0.337 4.296 3.960 -0.001 0.000 0.264 671 G HA3 0.337 4.296 3.960 -0.001 0.000 0.264 671 G C 0.502 175.418 174.900 0.026 0.000 1.200 671 G CA -0.123 44.994 45.100 0.029 0.000 0.896 671 G HN 0.479 nan 8.290 nan 0.000 0.536 672 Y N -0.360 119.956 120.300 0.027 0.000 2.365 672 Y HA 0.150 4.700 4.550 -0.001 0.000 0.293 672 Y C 1.662 177.577 175.900 0.024 0.000 1.119 672 Y CA 1.077 59.191 58.100 0.023 0.000 1.203 672 Y CB -0.249 38.223 38.460 0.020 0.000 1.026 672 Y HN 0.823 nan 8.280 nan 0.000 0.549 673 R N -0.990 119.524 120.500 0.023 0.000 2.747 673 R HA 0.544 4.884 4.340 -0.001 0.000 0.272 673 R C -1.764 174.539 176.300 0.005 0.000 1.032 673 R CA -1.020 55.090 56.100 0.016 0.000 0.896 673 R CB 0.556 30.863 30.300 0.012 0.000 1.253 673 R HN 0.050 nan 8.270 nan 0.000 0.461 674 L N 1.218 122.429 121.223 -0.021 0.000 2.325 674 L HA 0.733 5.073 4.340 -0.001 0.000 0.284 674 L C -0.954 175.837 176.870 -0.132 0.000 1.089 674 L CA 0.486 55.270 54.840 -0.093 0.000 0.836 674 L CB 0.435 42.425 42.059 -0.115 0.000 1.184 674 L HN 0.882 nan 8.230 nan 0.000 0.444 675 A N 3.048 125.780 122.820 -0.148 0.000 2.599 675 A HA 0.741 5.061 4.320 -0.001 0.000 0.290 675 A C -0.680 176.870 177.584 -0.056 0.000 1.101 675 A CA -0.659 51.333 52.037 -0.074 0.000 0.674 675 A CB 0.913 19.902 19.000 -0.018 0.000 1.277 675 A HN 0.555 nan 8.150 nan 0.000 0.419 676 S N 1.137 116.869 115.700 0.055 0.000 2.528 676 S HA 0.568 5.038 4.470 -0.001 0.000 0.277 676 S C -0.236 174.222 174.600 -0.237 0.000 1.297 676 S CA -0.230 57.945 58.200 -0.042 0.000 1.052 676 S CB 0.498 63.700 63.200 0.003 0.000 0.917 676 S HN 0.581 nan 8.310 nan 0.000 0.492 677 E N 0.617 120.483 120.200 -0.556 0.000 2.456 677 E HA 0.549 4.899 4.350 -0.001 0.000 0.278 677 E C -1.058 175.114 176.600 -0.713 0.000 1.034 677 E CA -0.566 55.483 56.400 -0.584 0.000 0.846 677 E CB 2.192 31.574 29.700 -0.530 0.000 1.460 677 E HN 0.527 nan 8.360 nan 0.000 0.463 678 T N 0.825 115.156 114.554 -0.371 0.000 2.906 678 T HA 0.720 5.070 4.350 -0.001 0.000 0.295 678 T C -0.949 173.757 174.700 0.010 0.000 1.061 678 T CA -0.676 61.318 62.100 -0.178 0.000 1.000 678 T CB 1.205 70.006 68.868 -0.110 0.000 1.103 678 T HN 0.388 nan 8.240 nan 0.000 0.486 679 L N -0.791 120.482 121.223 0.084 0.000 2.582 679 L HA 0.869 5.209 4.340 -0.001 0.000 0.257 679 L C -1.117 175.799 176.870 0.076 0.000 0.974 679 L CA -0.851 54.054 54.840 0.108 0.000 0.851 679 L CB 2.071 44.232 42.059 0.170 0.000 1.424 679 L HN 0.691 nan 8.230 nan 0.000 0.412 680 E N 0.940 121.201 120.200 0.102 0.000 2.222 680 E HA 0.801 5.151 4.350 -0.001 0.000 0.267 680 E C -1.813 174.892 176.600 0.175 0.000 0.884 680 E CA -0.917 55.573 56.400 0.150 0.000 0.764 680 E CB 2.469 32.275 29.700 0.177 0.000 1.169 680 E HN 0.648 nan 8.360 nan 0.000 0.413 681 V N 4.744 124.801 119.914 0.238 0.000 2.531 681 V HA 0.438 4.557 4.120 -0.001 0.000 0.301 681 V C -0.506 175.733 176.094 0.242 0.000 1.034 681 V CA -0.712 61.727 62.300 0.231 0.000 0.865 681 V CB 1.814 33.820 31.823 0.305 0.000 0.995 681 V HN 0.659 nan 8.190 nan 0.000 0.424 682 R N 4.972 125.568 120.500 0.159 0.000 2.287 682 R HA 0.375 4.714 4.340 -0.001 0.000 0.316 682 R C -2.780 173.547 176.300 0.046 0.000 1.050 682 R CA -1.691 54.483 56.100 0.125 0.000 0.983 682 R CB 1.638 31.988 30.300 0.084 0.000 1.140 682 R HN 0.423 nan 8.270 nan 0.000 0.528 683 P HA 0.011 nan 4.420 nan 0.000 0.282 683 P C -0.079 177.136 177.300 -0.141 0.000 1.262 683 P CA -0.205 62.854 63.100 -0.067 0.000 0.773 683 P CB 1.216 32.878 31.700 -0.063 0.000 0.879 684 S N 1.863 117.491 115.700 -0.120 0.000 2.576 684 S HA 0.380 4.849 4.470 -0.001 0.000 0.272 684 S C 0.545 175.045 174.600 -0.167 0.000 1.352 684 S CA -0.677 57.447 58.200 -0.127 0.000 1.021 684 S CB -0.280 62.861 63.200 -0.098 0.000 0.887 684 S HN 0.526 nan 8.310 nan 0.000 0.542 685 K N 0.376 120.678 120.400 -0.164 0.000 2.524 685 K HA 0.458 4.777 4.320 -0.001 0.000 0.279 685 K C 1.526 178.040 176.600 -0.143 0.000 0.993 685 K CA 0.114 56.295 56.287 -0.176 0.000 1.030 685 K CB -1.418 30.997 32.500 -0.142 0.000 0.891 685 K HN 2.158 nan 8.250 nan 0.000 0.488 686 G N 0.304 109.014 108.800 -0.149 0.000 2.308 686 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.221 686 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.221 686 G C 0.340 175.166 174.900 -0.123 0.000 1.032 686 G CA 0.029 45.060 45.100 -0.115 0.000 0.623 686 G HN 0.813 nan 8.290 nan 0.000 0.506 687 L N 1.759 122.896 121.223 -0.144 0.000 2.462 687 L HA 0.378 4.717 4.340 -0.001 0.000 0.272 687 L C 0.767 177.531 176.870 -0.177 0.000 1.166 687 L CA 0.114 54.865 54.840 -0.149 0.000 0.880 687 L CB 1.121 43.089 42.059 -0.152 0.000 1.142 687 L HN 0.451 nan 8.230 nan 0.000 0.473 688 Q N 3.089 122.765 119.800 -0.208 0.000 2.325 688 Q HA 0.420 4.760 4.340 -0.001 0.000 0.262 688 Q C -1.307 174.366 176.000 -0.545 0.000 0.968 688 Q CA -0.673 54.916 55.803 -0.356 0.000 0.877 688 Q CB 1.845 30.339 28.738 -0.406 0.000 1.253 688 Q HN 0.459 nan 8.270 nan 0.000 0.448 689 V N 5.903 125.467 119.914 -0.584 0.000 2.407 689 V HA 0.201 4.321 4.120 -0.001 0.000 0.278 689 V C -0.018 175.577 176.094 -0.833 0.000 1.037 689 V CA -0.031 61.828 62.300 -0.734 0.000 0.900 689 V CB 0.816 32.040 31.823 -1.000 0.000 0.983 689 V HN 0.853 nan 8.190 nan 0.000 0.459 690 F N 1.707 121.413 119.950 -0.407 0.000 2.500 690 F HA 0.251 4.777 4.527 -0.001 0.000 0.285 690 F C 1.242 177.043 175.800 0.002 0.000 1.088 690 F CA 0.745 58.611 58.000 -0.224 0.000 1.432 690 F CB 0.451 39.107 39.000 -0.573 0.000 1.131 690 F HN 0.673 nan 8.300 nan 0.000 0.582 691 S N -1.700 114.004 115.700 0.006 0.000 2.683 691 S HA 0.441 4.911 4.470 -0.001 0.000 0.264 691 S C -1.572 172.922 174.600 -0.176 0.000 1.066 691 S CA -1.090 57.197 58.200 0.144 0.000 0.846 691 S CB 0.831 64.116 63.200 0.141 0.000 1.114 691 S HN -0.127 nan 8.310 nan 0.000 0.476 692 F N 1.735 121.716 119.950 0.051 0.000 2.493 692 F HA 0.722 5.249 4.527 -0.001 0.000 0.329 692 F C 0.827 176.347 175.800 -0.466 0.000 1.126 692 F CA 0.139 58.034 58.000 -0.175 0.000 0.937 692 F CB 2.413 41.354 39.000 -0.097 0.000 1.146 692 F HN 0.958 nan 8.300 nan 0.000 0.442 693 T N -0.284 114.063 114.554 -0.345 0.000 2.927 693 T HA 0.793 5.142 4.350 -0.001 0.000 0.286 693 T C -1.152 173.157 174.700 -0.651 0.000 1.040 693 T CA -0.708 61.149 62.100 -0.404 0.000 1.010 693 T CB 1.959 70.754 68.868 -0.121 0.000 1.177 693 T HN 0.344 nan 8.240 nan 0.000 0.546 694 Y N -1.533 118.888 120.300 0.202 0.000 2.669 694 Y HA 0.796 5.346 4.550 -0.001 0.000 0.335 694 Y C 0.598 176.639 175.900 0.234 0.000 1.116 694 Y CA -0.984 57.245 58.100 0.216 0.000 1.081 694 Y CB 2.087 40.610 38.460 0.105 0.000 1.297 694 Y HN 1.197 nan 8.280 nan 0.000 0.484 695 G N 0.000 109.044 108.800 0.406 0.000 5.446 695 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 695 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 695 G CA 0.000 45.276 45.100 0.293 0.000 0.502 695 G HN 0.000 nan 8.290 nan 0.000 0.925