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_D 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 TVVXXXXPAT 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 3.959 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.907 174.900 0.011 0.000 0.946 -3 G CA 0.000 45.108 45.100 0.013 0.000 0.502 -2 A N 0.296 123.125 122.820 0.014 0.000 2.606 -2 A HA 0.825 5.144 4.320 -0.001 0.000 0.293 -2 A C -0.160 177.431 177.584 0.012 0.000 1.082 -2 A CA -0.639 51.405 52.037 0.012 0.000 0.685 -2 A CB 1.202 20.211 19.000 0.016 0.000 1.284 -2 A HN 0.821 nan 8.150 nan 0.000 0.408 367 I N 3.528 124.093 120.570 -0.008 0.000 2.377 367 I HA 0.412 4.581 4.170 -0.001 0.000 0.293 367 I C 0.443 176.550 176.117 -0.017 0.000 0.987 367 I CA -0.832 60.460 61.300 -0.013 0.000 1.185 367 I CB 1.404 39.393 38.000 -0.018 0.000 1.341 367 I HN 0.368 nan 8.210 nan 0.000 0.455 368 R N 5.109 125.599 120.500 -0.016 0.000 2.585 368 R HA 0.041 4.381 4.340 -0.001 0.000 0.275 368 R C 0.219 176.500 176.300 -0.032 0.000 1.018 368 R CA 0.475 56.563 56.100 -0.020 0.000 1.072 368 R CB 0.126 30.416 30.300 -0.016 0.000 0.953 368 R HN 0.684 nan 8.270 nan 0.000 0.419 369 E N -0.965 119.209 120.200 -0.043 0.000 4.217 369 E HA -0.257 4.093 4.350 -0.001 0.000 0.365 369 E C -0.299 176.249 176.600 -0.087 0.000 0.647 369 E CA 0.653 57.013 56.400 -0.066 0.000 1.399 369 E CB -0.616 29.049 29.700 -0.058 0.000 1.766 369 E HN 0.693 nan 8.360 nan 0.000 0.394 370 Q N 1.269 121.028 119.800 -0.067 0.000 2.327 370 Q HA 0.316 4.655 4.340 -0.001 0.000 0.254 370 Q C -0.307 175.633 176.000 -0.100 0.000 0.952 370 Q CA -0.119 55.638 55.803 -0.075 0.000 0.884 370 Q CB 0.647 29.360 28.738 -0.041 0.000 1.224 370 Q HN 0.212 nan 8.270 nan 0.000 0.422 371 L N 4.097 125.227 121.223 -0.155 0.000 2.360 371 L HA 0.125 4.464 4.340 -0.001 0.000 0.276 371 L C 0.048 176.899 176.870 -0.032 0.000 1.121 371 L CA -0.253 54.449 54.840 -0.231 0.000 0.845 371 L CB 0.444 42.271 42.059 -0.386 0.000 1.143 371 L HN 0.607 nan 8.230 nan 0.000 0.452 372 N N 5.862 124.647 118.700 0.141 0.000 3.034 372 N HA 0.251 4.990 4.740 -0.001 0.000 0.265 372 N C -0.306 175.362 175.510 0.263 0.000 1.166 372 N CA -0.136 53.032 53.050 0.197 0.000 1.081 372 N CB 0.338 38.974 38.487 0.249 0.000 1.378 372 N HN 0.449 nan 8.380 nan 0.000 0.520 373 L N 0.057 121.385 121.223 0.176 0.000 2.467 373 L HA 0.266 4.606 4.340 -0.001 0.000 0.270 373 L C 1.473 178.364 176.870 0.035 0.000 1.205 373 L CA -0.147 54.786 54.840 0.154 0.000 0.828 373 L CB 0.362 42.474 42.059 0.088 0.000 1.101 373 L HN 0.265 nan 8.230 nan 0.000 0.479 374 G N -0.090 108.691 108.800 -0.032 0.000 2.597 374 G HA2 0.639 4.598 3.960 -0.001 0.000 0.317 374 G HA3 0.639 4.598 3.960 -0.001 0.000 0.317 374 G C -0.112 174.771 174.900 -0.029 0.000 1.230 374 G CA -0.163 44.901 45.100 -0.062 0.000 0.996 374 G HN 0.994 nan 8.290 nan 0.000 0.490 375 G N -1.075 107.716 108.800 -0.015 0.000 2.697 375 G HA2 0.089 4.048 3.960 -0.001 0.000 0.240 375 G HA3 0.089 4.048 3.960 -0.001 0.000 0.240 375 G C 0.129 175.028 174.900 -0.002 0.000 1.346 375 G CA 0.269 45.370 45.100 0.001 0.000 0.887 375 G HN 1.746 nan 8.290 nan 0.000 0.569 376 I N -3.118 117.453 120.570 0.002 0.000 3.133 376 I HA 0.829 4.998 4.170 -0.001 0.000 0.311 376 I C 0.438 176.554 176.117 -0.001 0.000 1.072 376 I CA -1.548 59.752 61.300 -0.001 0.000 1.015 376 I CB 1.773 39.773 38.000 -0.001 0.000 1.233 376 I HN 0.523 nan 8.210 nan 0.000 0.473 377 V N 3.430 123.342 119.914 -0.004 0.000 2.583 377 V HA 0.297 4.417 4.120 -0.001 0.000 0.287 377 V C -0.167 175.923 176.094 -0.007 0.000 1.051 377 V CA -0.107 62.188 62.300 -0.007 0.000 1.010 377 V CB 0.622 32.440 31.823 -0.008 0.000 0.988 377 V HN 1.013 nan 8.190 nan 0.000 0.478 378 N N 3.233 121.926 118.700 -0.011 0.000 2.831 378 N HA 0.592 5.332 4.740 -0.001 0.000 0.276 378 N C 0.468 175.970 175.510 -0.013 0.000 1.416 378 N CA -0.258 52.788 53.050 -0.008 0.000 0.799 378 N CB 1.399 39.884 38.487 -0.002 0.000 1.554 378 N HN 0.465 nan 8.380 nan 0.000 0.541 379 A N -0.545 122.270 122.820 -0.009 0.000 1.978 379 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 379 A C 1.737 179.310 177.584 -0.019 0.000 1.170 379 A CA 1.522 53.553 52.037 -0.011 0.000 0.636 379 A CB -0.842 18.155 19.000 -0.005 0.000 0.810 379 A HN 0.737 nan 8.150 nan 0.000 0.448 380 Q N -0.996 118.789 119.800 -0.024 0.000 2.331 380 Q HA -0.092 4.247 4.340 -0.001 0.000 0.203 380 Q C 0.814 176.768 176.000 -0.077 0.000 0.944 380 Q CA 1.177 56.955 55.803 -0.043 0.000 0.892 380 Q CB 0.042 28.757 28.738 -0.039 0.000 0.983 380 Q HN 0.927 nan 8.270 nan 0.000 0.482 381 N N -1.714 116.943 118.700 -0.072 0.000 2.170 381 N HA 0.153 4.893 4.740 -0.001 0.000 0.222 381 N C 0.984 176.464 175.510 -0.050 0.000 1.218 381 N CA 0.519 53.515 53.050 -0.090 0.000 0.889 381 N CB 0.088 38.511 38.487 -0.106 0.000 1.083 381 N HN 0.015 nan 8.380 nan 0.000 0.520 382 A N 0.827 123.626 122.820 -0.036 0.000 1.986 382 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 382 A C 1.881 179.452 177.584 -0.023 0.000 1.171 382 A CA 1.444 53.467 52.037 -0.024 0.000 0.640 382 A CB -0.486 18.503 19.000 -0.019 0.000 0.811 382 A HN 0.485 nan 8.150 nan 0.000 0.451 383 Q N -0.874 118.910 119.800 -0.025 0.000 2.319 383 Q HA 0.286 4.625 4.340 -0.001 0.000 0.202 383 Q C 1.510 177.497 176.000 -0.022 0.000 0.896 383 Q CA -0.194 55.596 55.803 -0.022 0.000 0.942 383 Q CB 0.045 28.772 28.738 -0.019 0.000 1.083 383 Q HN 0.669 nan 8.270 nan 0.000 0.510 384 L N 0.633 121.844 121.223 -0.020 0.000 2.079 384 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 384 L C 2.387 179.237 176.870 -0.033 0.000 1.081 384 L CA 1.552 56.389 54.840 -0.006 0.000 0.752 384 L CB -0.599 41.478 42.059 0.030 0.000 0.896 384 L HN 0.289 nan 8.230 nan 0.000 0.433 385 S N -0.960 114.720 115.700 -0.033 0.000 2.547 385 S HA -0.092 4.378 4.470 -0.001 0.000 0.235 385 S C 1.433 176.001 174.600 -0.053 0.000 0.980 385 S CA 0.804 58.975 58.200 -0.048 0.000 0.941 385 S CB -0.474 62.707 63.200 -0.032 0.000 0.763 385 S HN 0.424 nan 8.310 nan 0.000 0.532 386 N N 0.523 119.197 118.700 -0.044 0.000 2.515 386 N HA 0.163 4.903 4.740 -0.001 0.000 0.185 386 N C -0.084 175.394 175.510 -0.052 0.000 1.109 386 N CA 0.089 53.114 53.050 -0.041 0.000 0.903 386 N CB -0.438 38.032 38.487 -0.028 0.000 0.969 386 N HN 0.419 nan 8.380 nan 0.000 0.450 387 c N 0.349 118.904 118.600 -0.074 0.000 2.365 387 c HA 0.606 5.176 4.570 -0.001 0.000 0.349 387 c C 1.027 175.032 174.090 -0.142 0.000 1.191 387 c CA -0.876 55.393 56.329 -0.100 0.000 2.114 387 c CB 1.080 43.518 42.510 -0.121 0.000 2.367 387 c HN 0.398 nan 8.230 nan 0.000 0.530 388 S N 0.533 116.144 115.700 -0.148 0.000 2.745 388 S HA 0.395 4.864 4.470 -0.001 0.000 0.292 388 S C -0.762 173.681 174.600 -0.263 0.000 1.127 388 S CA -0.418 57.681 58.200 -0.168 0.000 1.007 388 S CB 0.750 63.883 63.200 -0.112 0.000 1.165 388 S HN 0.729 nan 8.310 nan 0.000 0.544 389 D N 0.373 120.615 120.400 -0.264 0.000 2.422 389 D HA 0.399 5.038 4.640 -0.001 0.000 0.227 389 D C 1.061 177.199 176.300 -0.272 0.000 1.190 389 D CA 1.003 54.795 54.000 -0.346 0.000 0.905 389 D CB -0.399 40.225 40.800 -0.293 0.000 1.034 389 D HN 1.074 nan 8.370 nan 0.000 0.507 390 G N 3.167 111.745 108.800 -0.369 0.000 2.256 390 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.272 390 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.272 390 G C 0.530 175.432 174.900 0.004 0.000 1.076 390 G CA 0.064 45.010 45.100 -0.256 0.000 0.882 390 G HN 0.815 nan 8.290 nan 0.000 0.497 391 A N -0.381 122.439 122.820 0.001 0.000 2.520 391 A HA 0.703 5.023 4.320 -0.001 0.000 0.235 391 A C 1.713 179.367 177.584 0.117 0.000 1.065 391 A CA 1.052 53.122 52.037 0.055 0.000 0.764 391 A CB 0.402 19.416 19.000 0.024 0.000 1.002 391 A HN 1.915 nan 8.150 nan 0.000 0.502 392 A N 1.447 124.286 122.820 0.033 0.000 2.119 392 A HA 0.180 4.499 4.320 -0.001 0.000 0.216 392 A C 0.962 178.522 177.584 -0.039 0.000 1.152 392 A CA 1.030 53.062 52.037 -0.008 0.000 0.708 392 A CB -0.115 18.877 19.000 -0.012 0.000 0.805 392 A HN 0.850 nan 8.150 nan 0.000 0.460 393 Q N -1.088 118.699 119.800 -0.021 0.000 2.351 393 Q HA 0.638 4.977 4.340 -0.001 0.000 0.273 393 Q C -0.857 175.130 176.000 -0.023 0.000 1.077 393 Q CA -0.630 55.152 55.803 -0.035 0.000 0.843 393 Q CB 1.959 30.681 28.738 -0.026 0.000 1.367 393 Q HN 0.386 nan 8.270 nan 0.000 0.449 394 L N 1.664 122.864 121.223 -0.040 0.000 2.485 394 L HA 0.074 4.414 4.340 -0.001 0.000 0.275 394 L C 0.306 177.173 176.870 -0.005 0.000 1.207 394 L CA 0.722 55.548 54.840 -0.024 0.000 0.855 394 L CB 0.139 42.175 42.059 -0.038 0.000 1.114 394 L HN 0.596 nan 8.230 nan 0.000 0.485 395 E N 0.799 121.006 120.200 0.011 0.000 2.412 395 E HA 0.518 4.867 4.350 -0.001 0.000 0.255 395 E C -1.165 175.437 176.600 0.002 0.000 0.933 395 E CA -0.817 55.583 56.400 0.001 0.000 0.823 395 E CB 2.111 31.808 29.700 -0.006 0.000 1.352 395 E HN 0.405 nan 8.360 nan 0.000 0.406 396 S N 0.329 116.027 115.700 -0.004 0.000 2.776 396 S HA 0.314 4.784 4.470 -0.001 0.000 0.284 396 S C -1.007 173.590 174.600 -0.004 0.000 1.160 396 S CA -0.659 57.541 58.200 -0.000 0.000 1.051 396 S CB 0.018 63.216 63.200 -0.003 0.000 1.037 396 S HN 0.629 nan 8.310 nan 0.000 0.485 397 c N 2.368 120.969 118.600 0.002 0.000 3.359 397 c HA 0.845 5.415 4.570 -0.001 0.000 0.194 397 c C 0.938 175.028 174.090 -0.001 0.000 1.659 397 c CA -0.386 55.940 56.329 -0.004 0.000 1.338 397 c CB -1.298 41.204 42.510 -0.013 0.000 2.109 397 c HN 1.467 nan 8.230 nan 0.000 0.518 398 G N 1.793 110.592 108.800 -0.002 0.000 2.814 398 G HA2 0.031 3.990 3.960 -0.001 0.000 0.677 398 G HA3 0.031 3.990 3.960 -0.001 0.000 0.677 398 G C -0.375 174.525 174.900 -0.001 0.000 1.429 398 G CA -0.311 44.786 45.100 -0.006 0.000 0.868 398 G HN 0.864 nan 8.290 nan 0.000 0.553 399 T N 1.201 115.751 114.554 -0.006 0.000 2.940 399 T HA 0.513 4.862 4.350 -0.001 0.000 0.309 399 T C 1.246 175.936 174.700 -0.018 0.000 1.056 399 T CA 0.833 62.933 62.100 0.001 0.000 1.137 399 T CB 0.903 69.771 68.868 0.001 0.000 0.976 399 T HN 1.899 nan 8.240 nan 0.000 0.547 400 A N 5.454 128.279 122.820 0.008 0.000 2.520 400 A HA 0.385 4.705 4.320 -0.001 0.000 0.245 400 A C -2.048 175.488 177.584 -0.081 0.000 1.072 400 A CA -1.063 50.966 52.037 -0.014 0.000 0.761 400 A CB -0.446 18.623 19.000 0.115 0.000 1.004 400 A HN 0.511 nan 8.150 nan 0.000 0.499 401 P HA 0.154 nan 4.420 nan 0.000 0.272 401 P C -0.540 176.773 177.300 0.021 0.000 1.223 401 P CA -0.271 62.679 63.100 -0.251 0.000 0.784 401 P CB 0.486 31.849 31.700 -0.561 0.000 0.923 402 D N 0.927 121.376 120.400 0.081 0.000 2.378 402 D HA 0.031 4.670 4.640 -0.001 0.000 0.238 402 D C 0.188 176.646 176.300 0.263 0.000 1.180 402 D CA 0.389 54.484 54.000 0.159 0.000 0.895 402 D CB 0.231 41.099 40.800 0.114 0.000 1.192 402 D HN 0.232 nan 8.370 nan 0.000 0.438 403 L N 2.047 123.415 121.223 0.242 0.000 2.282 403 L HA 0.201 4.540 4.340 -0.001 0.000 0.287 403 L C 0.789 177.772 176.870 0.187 0.000 1.075 403 L CA -0.379 54.590 54.840 0.215 0.000 0.839 403 L CB -0.156 42.039 42.059 0.226 0.000 1.219 403 L HN 0.239 nan 8.230 nan 0.000 0.434 404 K N 0.768 121.266 120.400 0.163 0.000 2.238 404 K HA 0.732 5.052 4.320 -0.001 0.000 0.239 404 K C 0.771 177.432 176.600 0.103 0.000 0.987 404 K CA -0.399 55.968 56.287 0.133 0.000 0.857 404 K CB 1.690 34.261 32.500 0.119 0.000 1.154 404 K HN 0.399 nan 8.250 nan 0.000 0.439 405 G N 0.823 109.677 108.800 0.090 0.000 2.187 405 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.261 405 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.261 405 G C 0.062 174.981 174.900 0.032 0.000 1.000 405 G CA 0.109 45.248 45.100 0.063 0.000 0.718 405 G HN 0.506 nan 8.290 nan 0.000 0.519 406 I N 2.173 122.765 120.570 0.036 0.000 2.664 406 I HA 0.054 4.223 4.170 -0.001 0.000 0.284 406 I C 2.102 178.209 176.117 -0.017 0.000 1.154 406 I CA 1.360 62.624 61.300 -0.059 0.000 1.402 406 I CB 0.195 38.115 38.000 -0.132 0.000 1.395 406 I HN 0.336 nan 8.210 nan 0.000 0.545 407 T N 2.239 116.755 114.554 -0.063 0.000 3.085 407 T HA 0.241 4.590 4.350 -0.001 0.000 0.263 407 T C 0.785 175.484 174.700 -0.001 0.000 1.127 407 T CA 0.380 62.467 62.100 -0.022 0.000 1.103 407 T CB 0.182 69.024 68.868 -0.043 0.000 0.921 407 T HN 0.776 nan 8.240 nan 0.000 0.510 408 G N -0.795 107.976 108.800 -0.049 0.000 2.519 408 G HA2 0.460 4.419 3.960 -0.001 0.000 0.292 408 G HA3 0.460 4.419 3.960 -0.001 0.000 0.292 408 G C -2.286 172.579 174.900 -0.059 0.000 1.507 408 G CA -1.290 43.829 45.100 0.032 0.000 0.806 408 G HN 0.231 nan 8.290 nan 0.000 0.523 409 W N -0.147 121.158 121.300 0.008 0.000 2.844 409 W HA 0.802 5.462 4.660 -0.001 0.000 0.340 409 W C -0.278 176.248 176.519 0.012 0.000 1.093 409 W CA -0.753 56.603 57.345 0.018 0.000 1.212 409 W CB 2.270 31.745 29.460 0.024 0.000 1.422 409 W HN 0.373 nan 8.180 nan 0.000 0.515 410 L N 2.708 124.090 121.223 0.266 0.000 2.371 410 L HA 0.432 4.771 4.340 -0.001 0.000 0.262 410 L C -0.247 176.725 176.870 0.170 0.000 1.006 410 L CA -1.129 53.804 54.840 0.155 0.000 0.818 410 L CB 1.821 43.923 42.059 0.071 0.000 1.354 410 L HN 0.546 nan 8.230 nan 0.000 0.415 411 N N 0.004 118.765 118.700 0.103 0.000 2.776 411 N HA -0.146 4.593 4.740 -0.001 0.000 0.249 411 N C -0.368 175.209 175.510 0.111 0.000 1.111 411 N CA 1.317 54.417 53.050 0.084 0.000 0.711 411 N CB -1.340 37.174 38.487 0.045 0.000 1.065 411 N HN 0.923 nan 8.380 nan 0.000 0.556 412 T N -4.106 110.512 114.554 0.106 0.000 2.906 412 T HA 0.643 4.992 4.350 -0.001 0.000 0.295 412 T C -3.084 171.633 174.700 0.029 0.000 1.061 412 T CA -1.987 60.150 62.100 0.061 0.000 1.000 412 T CB 3.061 71.937 68.868 0.014 0.000 1.103 412 T HN -0.274 nan 8.240 nan 0.000 0.486 413 P HA 0.261 nan 4.420 nan 0.000 0.258 413 P C 1.144 178.440 177.300 -0.007 0.000 1.187 413 P CA 1.224 64.325 63.100 0.002 0.000 0.767 413 P CB -0.110 31.586 31.700 -0.007 0.000 0.770 414 G N 3.860 112.663 108.800 0.006 0.000 2.187 414 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.261 414 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.261 414 G C 0.589 175.498 174.900 0.014 0.000 1.000 414 G CA 0.162 45.266 45.100 0.006 0.000 0.718 414 G HN 0.632 nan 8.290 nan 0.000 0.519 415 N N -1.321 117.397 118.700 0.031 0.000 2.725 415 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 415 N C 0.532 176.063 175.510 0.036 0.000 1.103 415 N CA 2.002 55.096 53.050 0.074 0.000 0.707 415 N CB -0.649 37.895 38.487 0.095 0.000 1.043 415 N HN 0.835 nan 8.380 nan 0.000 0.553 416 K N 0.541 120.901 120.400 -0.066 0.000 2.202 416 K HA 0.309 4.628 4.320 -0.001 0.000 0.264 416 K C -2.100 174.209 176.600 -0.484 0.000 1.010 416 K CA -1.230 54.955 56.287 -0.170 0.000 0.940 416 K CB 0.493 32.907 32.500 -0.143 0.000 0.983 416 K HN -0.070 nan 8.250 nan 0.000 0.475 417 P HA 0.121 nan 4.420 nan 0.000 0.272 417 P C -0.658 175.993 177.300 -1.081 0.000 1.240 417 P CA -0.005 62.237 63.100 -1.430 0.000 0.791 417 P CB 0.537 31.918 31.700 -0.532 0.000 0.978 418 I N 0.865 120.625 120.570 -1.351 0.000 2.436 418 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 418 I C -0.191 175.805 176.117 -0.201 0.000 1.010 418 I CA -0.694 60.248 61.300 -0.596 0.000 1.098 418 I CB 1.744 39.464 38.000 -0.467 0.000 1.266 418 I HN 0.212 nan 8.210 nan 0.000 0.434 419 D N 6.047 126.394 120.400 -0.087 0.000 2.198 419 D HA 0.258 4.897 4.640 -0.001 0.000 0.245 419 D C 0.950 177.278 176.300 0.046 0.000 1.079 419 D CA -0.246 53.765 54.000 0.019 0.000 0.854 419 D CB 1.843 42.646 40.800 0.006 0.000 1.148 419 D HN 0.452 nan 8.370 nan 0.000 0.456 420 L N 3.366 124.646 121.223 0.094 0.000 2.127 420 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 420 L C 2.236 179.146 176.870 0.066 0.000 1.089 420 L CA 1.112 56.010 54.840 0.096 0.000 0.757 420 L CB -0.173 41.963 42.059 0.128 0.000 0.899 420 L HN 0.411 nan 8.230 nan 0.000 0.434 421 K N -0.193 120.239 120.400 0.053 0.000 2.209 421 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 421 K C 2.169 178.786 176.600 0.028 0.000 1.048 421 K CA 1.599 57.909 56.287 0.038 0.000 0.940 421 K CB -0.170 32.349 32.500 0.032 0.000 0.729 421 K HN 0.394 nan 8.250 nan 0.000 0.451 422 S N 0.596 116.308 115.700 0.021 0.000 2.515 422 S HA -0.001 4.469 4.470 -0.001 0.000 0.231 422 S C 1.594 176.206 174.600 0.020 0.000 0.987 422 S CA 0.494 58.701 58.200 0.011 0.000 0.936 422 S CB -0.183 63.012 63.200 -0.008 0.000 0.766 422 S HN 0.211 nan 8.310 nan 0.000 0.528 423 L N 0.615 121.858 121.223 0.034 0.000 2.607 423 L HA 0.279 4.619 4.340 -0.001 0.000 0.228 423 L C 0.594 177.488 176.870 0.040 0.000 1.123 423 L CA -0.442 54.423 54.840 0.043 0.000 0.890 423 L CB -0.106 41.989 42.059 0.061 0.000 1.103 423 L HN 0.069 nan 8.230 nan 0.000 0.468 424 R N 1.026 121.547 120.500 0.034 0.000 2.640 424 R HA 0.156 4.495 4.340 -0.001 0.000 0.270 424 R C 1.180 177.494 176.300 0.024 0.000 1.024 424 R CA 0.950 57.068 56.100 0.029 0.000 1.085 424 R CB -0.085 30.229 30.300 0.024 0.000 0.963 424 R HN 0.363 nan 8.270 nan 0.000 0.426 425 G N 1.522 110.334 108.800 0.021 0.000 2.254 425 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.225 425 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.225 425 G C 0.052 174.963 174.900 0.018 0.000 1.003 425 G CA -0.044 45.066 45.100 0.016 0.000 0.622 425 G HN 0.468 nan 8.290 nan 0.000 0.507 426 K N 0.170 120.586 120.400 0.026 0.000 2.221 426 K HA 0.681 5.000 4.320 -0.001 0.000 0.243 426 K C -0.164 176.455 176.600 0.031 0.000 0.968 426 K CA -0.818 55.487 56.287 0.031 0.000 0.846 426 K CB 2.865 35.393 32.500 0.047 0.000 1.141 426 K HN 0.015 nan 8.250 nan 0.000 0.434 427 V N 2.397 122.325 119.914 0.022 0.000 2.583 427 V HA 0.193 4.313 4.120 -0.001 0.000 0.287 427 V C -0.279 175.842 176.094 0.045 0.000 1.051 427 V CA -0.532 61.777 62.300 0.016 0.000 1.010 427 V CB 1.374 33.181 31.823 -0.027 0.000 0.988 427 V HN 0.401 nan 8.190 nan 0.000 0.478 428 V N 6.005 125.955 119.914 0.060 0.000 2.487 428 V HA 0.449 4.568 4.120 -0.001 0.000 0.298 428 V C -0.532 175.618 176.094 0.092 0.000 1.028 428 V CA -0.646 61.703 62.300 0.081 0.000 0.860 428 V CB 1.739 33.617 31.823 0.093 0.000 0.991 428 V HN 0.657 nan 8.190 nan 0.000 0.427 429 L N 6.396 127.669 121.223 0.083 0.000 2.280 429 L HA 0.597 4.936 4.340 -0.001 0.000 0.287 429 L C -0.576 176.334 176.870 0.067 0.000 1.023 429 L CA 0.007 54.909 54.840 0.104 0.000 0.819 429 L CB 0.969 43.098 42.059 0.117 0.000 1.212 429 L HN 0.423 nan 8.230 nan 0.000 0.420 430 I N 4.035 124.672 120.570 0.111 0.000 2.315 430 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 430 I C -0.407 175.743 176.117 0.056 0.000 1.006 430 I CA -0.180 61.112 61.300 -0.013 0.000 1.265 430 I CB 1.074 39.012 38.000 -0.103 0.000 1.387 430 I HN 0.634 nan 8.210 nan 0.000 0.475 431 D N 6.259 126.639 120.400 -0.033 0.000 2.440 431 D HA 0.406 5.045 4.640 -0.001 0.000 0.239 431 D C -0.955 175.432 176.300 0.146 0.000 1.084 431 D CA -0.281 53.791 54.000 0.119 0.000 0.843 431 D CB 0.789 41.637 40.800 0.080 0.000 1.097 431 D HN 0.102 nan 8.370 nan 0.000 0.531 432 F N 4.749 124.883 119.950 0.306 0.000 2.427 432 F HA 0.475 5.001 4.527 -0.001 0.000 0.352 432 F C 0.135 176.291 175.800 0.593 0.000 1.100 432 F CA -0.119 58.099 58.000 0.363 0.000 1.191 432 F CB 0.679 39.767 39.000 0.146 0.000 1.128 432 F HN 0.328 nan 8.300 nan 0.000 0.533 433 W N 1.949 123.531 121.300 0.470 0.000 2.988 433 W HA 0.839 5.499 4.660 -0.001 0.000 0.355 433 W C -2.183 174.430 176.519 0.157 0.000 1.233 433 W CA -2.171 55.420 57.345 0.410 0.000 1.176 433 W CB 1.238 30.860 29.460 0.270 0.000 1.477 433 W HN 0.678 nan 8.180 nan 0.000 0.582 434 A N 1.338 124.045 122.820 -0.187 0.000 2.427 434 A HA 0.517 4.836 4.320 -0.001 0.000 0.298 434 A C -0.360 177.087 177.584 -0.229 0.000 1.036 434 A CA -0.395 51.168 52.037 -0.791 0.000 0.701 434 A CB 0.623 19.020 19.000 -1.004 0.000 1.250 434 A HN 1.041 nan 8.150 nan 0.000 0.412 435 Y N 1.702 121.947 120.300 -0.090 0.000 2.403 435 Y HA -0.110 4.439 4.550 -0.001 0.000 0.291 435 Y C 1.764 177.740 175.900 0.127 0.000 1.143 435 Y CA 1.981 60.209 58.100 0.214 0.000 1.257 435 Y CB -0.130 38.456 38.460 0.210 0.000 0.984 435 Y HN 0.569 nan 8.280 nan 0.000 0.550 436 S N -0.729 114.740 115.700 -0.386 0.000 2.575 436 S HA 0.020 4.489 4.470 -0.001 0.000 0.215 436 S C 0.741 175.260 174.600 -0.136 0.000 0.966 436 S CA -0.149 57.916 58.200 -0.224 0.000 0.911 436 S CB -1.051 61.984 63.200 -0.276 0.000 0.780 436 S HN 0.499 nan 8.310 nan 0.000 0.514 437 C N 2.378 121.587 119.300 -0.151 0.000 2.624 437 C HA 0.398 4.858 4.460 -0.001 0.000 0.397 437 C C 1.837 176.804 174.990 -0.039 0.000 1.331 437 C CA -0.743 58.205 59.018 -0.116 0.000 1.716 437 C CB -1.726 25.924 27.740 -0.151 0.000 2.452 437 C HN 0.656 nan 8.230 nan 0.000 0.586 438 I N 5.640 126.156 120.570 -0.090 0.000 2.286 438 I HA -0.069 4.100 4.170 -0.001 0.000 0.248 438 I C 1.835 177.928 176.117 -0.041 0.000 1.115 438 I CA 1.735 62.935 61.300 -0.166 0.000 1.392 438 I CB -0.331 37.460 38.000 -0.349 0.000 1.065 438 I HN 0.779 nan 8.210 nan 0.000 0.418 439 N N -0.153 118.574 118.700 0.045 0.000 2.120 439 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 439 N C 1.968 177.574 175.510 0.160 0.000 1.024 439 N CA 1.861 54.983 53.050 0.119 0.000 0.852 439 N CB -0.865 37.722 38.487 0.166 0.000 1.003 439 N HN 0.403 nan 8.380 nan 0.000 0.424 440 C N 0.738 120.148 119.300 0.183 0.000 2.446 440 C HA -0.048 4.411 4.460 -0.001 0.000 0.277 440 C C 2.571 177.670 174.990 0.180 0.000 1.275 440 C CA 0.351 59.517 59.018 0.247 0.000 1.727 440 C CB -1.016 26.931 27.740 0.345 0.000 2.010 440 C HN 0.518 nan 8.230 nan 0.000 0.486 441 Q N 0.112 119.983 119.800 0.118 0.000 2.170 441 Q HA -0.153 4.186 4.340 -0.001 0.000 0.203 441 Q C 2.418 178.440 176.000 0.036 0.000 0.976 441 Q CA 1.319 57.159 55.803 0.062 0.000 0.858 441 Q CB -0.145 28.593 28.738 -0.001 0.000 0.907 441 Q HN 0.659 nan 8.270 nan 0.000 0.433 442 R N -0.361 120.176 120.500 0.062 0.000 2.119 442 R HA 0.011 4.350 4.340 -0.001 0.000 0.222 442 R C 2.128 178.519 176.300 0.152 0.000 1.088 442 R CA 0.957 57.109 56.100 0.088 0.000 0.984 442 R CB -0.096 30.276 30.300 0.120 0.000 0.884 442 R HN 0.154 nan 8.270 nan 0.000 0.447 443 A N 1.167 124.111 122.820 0.208 0.000 1.930 443 A HA -0.029 4.290 4.320 -0.001 0.000 0.215 443 A C 2.074 179.721 177.584 0.105 0.000 1.176 443 A CA 0.680 52.886 52.037 0.281 0.000 0.632 443 A CB -0.298 18.913 19.000 0.352 0.000 0.819 443 A HN 0.125 nan 8.150 nan 0.000 0.445 444 I N 0.123 120.718 120.570 0.041 0.000 2.248 444 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 444 I C -0.706 175.325 176.117 -0.143 0.000 1.107 444 I CA 1.331 62.598 61.300 -0.056 0.000 1.373 444 I CB -1.015 36.925 38.000 -0.099 0.000 1.055 444 I HN 0.214 nan 8.210 nan 0.000 0.418 445 P HA -0.164 nan 4.420 nan 0.000 0.218 445 P C 1.440 178.458 177.300 -0.470 0.000 1.148 445 P CA 1.432 64.348 63.100 -0.307 0.000 0.822 445 P CB -0.173 31.315 31.700 -0.352 0.000 0.784 446 H N -1.202 117.548 119.070 -0.533 0.000 2.357 446 H HA -0.034 4.521 4.556 -0.001 0.000 0.301 446 H C 1.926 176.587 175.328 -1.111 0.000 1.082 446 H CA 1.236 56.747 56.048 -0.895 0.000 1.342 446 H CB -0.785 28.241 29.762 -1.228 0.000 1.389 446 H HN -0.020 nan 8.280 nan 0.000 0.511 447 V N 0.779 120.338 119.914 -0.593 0.000 2.343 447 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 447 V C 2.821 178.891 176.094 -0.040 0.000 1.051 447 V CA 1.182 63.304 62.300 -0.298 0.000 1.036 447 V CB -0.643 31.125 31.823 -0.091 0.000 0.654 447 V HN 0.157 nan 8.190 nan 0.000 0.451 448 V N 1.109 121.020 119.914 -0.005 0.000 2.407 448 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 448 V C 2.628 178.767 176.094 0.075 0.000 1.055 448 V CA 2.208 64.585 62.300 0.128 0.000 1.049 448 V CB -1.385 30.442 31.823 0.008 0.000 0.662 448 V HN 0.619 nan 8.190 nan 0.000 0.455 449 G N -1.120 107.616 108.800 -0.106 0.000 2.418 449 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 449 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 449 G C 1.276 176.213 174.900 0.062 0.000 1.158 449 G CA 0.683 45.727 45.100 -0.092 0.000 0.771 449 G HN 0.507 nan 8.290 nan 0.000 0.545 450 W N -0.214 121.127 121.300 0.068 0.000 2.381 450 W HA 0.047 4.706 4.660 -0.001 0.000 0.301 450 W C 2.194 178.797 176.519 0.140 0.000 1.205 450 W CA 0.287 57.705 57.345 0.122 0.000 1.285 450 W CB -1.484 28.140 29.460 0.273 0.000 1.133 450 W HN 0.298 nan 8.180 nan 0.000 0.521 451 Y N 1.966 122.423 120.300 0.262 0.000 2.165 451 Y HA -0.337 4.213 4.550 -0.001 0.000 0.286 451 Y C 2.698 178.663 175.900 0.109 0.000 1.155 451 Y CA 2.857 61.065 58.100 0.180 0.000 1.164 451 Y CB -0.848 37.729 38.460 0.195 0.000 0.978 451 Y HN -0.123 nan 8.280 nan 0.000 0.513 452 Q N -0.568 119.263 119.800 0.051 0.000 2.119 452 Q HA -0.067 4.272 4.340 -0.001 0.000 0.201 452 Q C 2.635 178.541 176.000 -0.157 0.000 0.972 452 Q CA 1.145 56.891 55.803 -0.095 0.000 0.847 452 Q CB -1.065 27.654 28.738 -0.030 0.000 0.903 452 Q HN 0.704 nan 8.270 nan 0.000 0.433 453 A N -0.948 121.738 122.820 -0.223 0.000 1.970 453 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 453 A C 1.529 178.847 177.584 -0.444 0.000 1.170 453 A CA 1.078 52.854 52.037 -0.434 0.000 0.645 453 A CB -0.242 18.309 19.000 -0.747 0.000 0.816 453 A HN 0.685 nan 8.150 nan 0.000 0.447 454 Y N -0.269 120.049 120.300 0.029 0.000 2.500 454 Y HA 0.100 4.649 4.550 -0.001 0.000 0.246 454 Y C 1.986 177.867 175.900 -0.031 0.000 1.146 454 Y CA 0.076 58.179 58.100 0.005 0.000 1.230 454 Y CB 0.321 38.796 38.460 0.025 0.000 1.214 454 Y HN 0.363 nan 8.280 nan 0.000 0.526 455 K N 0.065 120.457 120.400 -0.014 0.000 2.152 455 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 455 K C 0.296 176.874 176.600 -0.037 0.000 1.048 455 K CA 2.030 58.256 56.287 -0.102 0.000 0.933 455 K CB -0.175 32.033 32.500 -0.486 0.000 0.721 455 K HN 0.167 nan 8.250 nan 0.000 0.447 456 D N 0.537 120.917 120.400 -0.034 0.000 2.328 456 D HA 0.052 4.692 4.640 -0.001 0.000 0.226 456 D C 0.430 176.745 176.300 0.024 0.000 1.066 456 D CA 0.335 54.329 54.000 -0.010 0.000 0.861 456 D CB 0.684 41.469 40.800 -0.025 0.000 0.912 456 D HN 0.183 nan 8.370 nan 0.000 0.521 457 S N -0.889 114.846 115.700 0.059 0.000 2.559 457 S HA 0.346 4.816 4.470 -0.001 0.000 0.226 457 S C 1.411 176.039 174.600 0.046 0.000 1.000 457 S CA 0.230 58.471 58.200 0.067 0.000 0.948 457 S CB 1.436 64.713 63.200 0.128 0.000 0.870 457 S HN 0.402 nan 8.310 nan 0.000 0.497 458 G N 1.260 110.089 108.800 0.048 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 -0.332 174.599 174.900 0.052 0.000 1.003 458 G CA -0.356 44.767 45.100 0.037 0.000 0.666 458 G HN 0.377 nan 8.290 nan 0.000 0.506 459 L N 1.666 122.942 121.223 0.089 0.000 2.275 459 L HA 0.882 5.222 4.340 -0.001 0.000 0.288 459 L C 0.293 177.271 176.870 0.179 0.000 1.046 459 L CA -0.069 54.844 54.840 0.121 0.000 0.805 459 L CB 1.228 43.395 42.059 0.180 0.000 1.193 459 L HN 0.767 nan 8.230 nan 0.000 0.426 460 A N 5.019 127.936 122.820 0.162 0.000 2.350 460 A HA 0.830 5.150 4.320 -0.001 0.000 0.324 460 A C -1.290 176.376 177.584 0.137 0.000 1.118 460 A CA -0.557 51.597 52.037 0.195 0.000 0.783 460 A CB 1.521 20.604 19.000 0.138 0.000 1.236 460 A HN 0.534 nan 8.150 nan 0.000 0.457 461 V N 2.935 122.890 119.914 0.069 0.000 2.656 461 V HA 0.504 4.624 4.120 -0.001 0.000 0.307 461 V C -0.626 175.362 176.094 -0.177 0.000 1.051 461 V CA -0.231 61.964 62.300 -0.176 0.000 0.893 461 V CB 1.695 33.175 31.823 -0.571 0.000 0.999 461 V HN 0.765 nan 8.190 nan 0.000 0.426 462 I N 3.144 123.648 120.570 -0.109 0.000 2.439 462 I HA 0.510 4.679 4.170 -0.001 0.000 0.285 462 I C 0.609 176.726 176.117 0.001 0.000 1.021 462 I CA -0.434 60.886 61.300 0.034 0.000 1.091 462 I CB 2.035 40.091 38.000 0.094 0.000 1.242 462 I HN 0.761 nan 8.210 nan 0.000 0.439 463 G N 6.298 115.214 108.800 0.193 0.000 2.457 463 G HA2 0.422 4.381 3.960 -0.001 0.000 0.316 463 G HA3 0.422 4.381 3.960 -0.001 0.000 0.316 463 G C -0.272 174.853 174.900 0.375 0.000 1.030 463 G CA -0.240 45.049 45.100 0.314 0.000 1.073 463 G HN 0.363 nan 8.290 nan 0.000 0.430 464 V N 4.835 124.791 119.914 0.070 0.000 2.387 464 V HA 0.050 4.170 4.120 -0.001 0.000 0.260 464 V C 0.451 176.578 176.094 0.055 0.000 1.054 464 V CA -0.598 61.609 62.300 -0.154 0.000 0.967 464 V CB 0.384 31.755 31.823 -0.753 0.000 1.036 464 V HN 0.723 nan 8.190 nan 0.000 0.481 465 H N 4.389 123.367 119.070 -0.152 0.000 2.911 465 H HA 0.246 4.802 4.556 -0.001 0.000 0.273 465 H C -0.415 174.757 175.328 -0.259 0.000 1.157 465 H CA -0.233 55.504 56.048 -0.520 0.000 1.402 465 H CB 0.652 29.982 29.762 -0.720 0.000 1.463 465 H HN 0.587 nan 8.280 nan 0.000 0.475 466 T N 9.070 123.494 114.554 -0.218 0.000 2.753 466 T HA 0.210 4.559 4.350 -0.001 0.000 0.297 466 T C -2.444 172.116 174.700 -0.233 0.000 0.981 466 T CA -1.399 60.633 62.100 -0.113 0.000 0.956 466 T CB 1.365 70.378 68.868 0.243 0.000 0.936 466 T HN 0.540 nan 8.240 nan 0.000 0.463 467 P HA 0.096 nan 4.420 nan 0.000 0.268 467 P C 0.382 177.500 177.300 -0.303 0.000 1.204 467 P CA 0.031 62.880 63.100 -0.418 0.000 0.768 467 P CB 1.366 32.871 31.700 -0.324 0.000 0.842 468 E N 2.681 122.509 120.200 -0.620 0.000 2.216 468 E HA -0.022 4.328 4.350 -0.001 0.000 0.192 468 E C -0.353 175.732 176.600 -0.859 0.000 0.973 468 E CA 0.316 56.243 56.400 -0.789 0.000 0.851 468 E CB 0.109 28.973 29.700 -1.395 0.000 0.804 468 E HN 0.487 nan 8.360 nan 0.000 0.477 469 Y N -1.385 118.565 120.300 -0.584 0.000 2.562 469 Y HA 0.524 5.073 4.550 -0.001 0.000 0.343 469 Y C 0.955 176.510 175.900 -0.575 0.000 1.025 469 Y CA -0.563 57.161 58.100 -0.626 0.000 1.082 469 Y CB 1.652 39.408 38.460 -1.174 0.000 1.264 469 Y HN -0.073 nan 8.280 nan 0.000 0.478 470 A N 1.589 124.339 122.820 -0.116 0.000 1.908 470 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 470 A C 1.788 179.334 177.584 -0.063 0.000 1.181 470 A CA 2.128 54.142 52.037 -0.039 0.000 0.627 470 A CB -1.236 17.826 19.000 0.105 0.000 0.818 470 A HN 0.867 nan 8.150 nan 0.000 0.445 471 F N -0.215 119.722 119.950 -0.020 0.000 2.451 471 F HA 0.041 4.568 4.527 -0.001 0.000 0.299 471 F C 1.544 177.351 175.800 0.011 0.000 1.101 471 F CA 1.223 59.206 58.000 -0.029 0.000 1.436 471 F CB -0.503 38.436 39.000 -0.101 0.000 1.074 471 F HN 0.249 nan 8.300 nan 0.000 0.553 472 E N 0.679 120.608 120.200 -0.452 0.000 2.481 472 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 472 E C 1.533 178.120 176.600 -0.021 0.000 1.047 472 E CA 0.197 56.489 56.400 -0.180 0.000 0.867 472 E CB -0.049 29.358 29.700 -0.489 0.000 0.858 472 E HN 0.543 nan 8.360 nan 0.000 0.513 473 K N 0.305 120.666 120.400 -0.064 0.000 2.400 473 K HA 0.060 4.379 4.320 -0.001 0.000 0.194 473 K C 0.187 176.769 176.600 -0.030 0.000 1.033 473 K CA 0.106 56.358 56.287 -0.059 0.000 1.021 473 K CB 0.683 33.146 32.500 -0.062 0.000 0.808 473 K HN -0.080 nan 8.250 nan 0.000 0.505 474 V N 3.558 123.482 119.914 0.016 0.000 2.415 474 V HA 0.019 4.138 4.120 -0.001 0.000 0.267 474 V C -1.640 174.433 176.094 -0.035 0.000 1.042 474 V CA -1.036 61.272 62.300 0.013 0.000 1.000 474 V CB 0.751 32.610 31.823 0.060 0.000 1.015 474 V HN 0.039 nan 8.190 nan 0.000 0.478 475 P HA -0.197 nan 4.420 nan 0.000 0.217 475 P C 1.716 178.958 177.300 -0.097 0.000 1.162 475 P CA 1.868 64.916 63.100 -0.086 0.000 0.901 475 P CB 0.137 31.807 31.700 -0.050 0.000 0.793 476 G N -0.907 107.853 108.800 -0.067 0.000 2.450 476 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 476 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 476 G C 1.504 176.329 174.900 -0.125 0.000 1.130 476 G CA 0.820 45.874 45.100 -0.076 0.000 0.760 476 G HN 0.241 nan 8.290 nan 0.000 0.557 477 N N 0.325 118.953 118.700 -0.121 0.000 2.216 477 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 477 N C 2.344 177.529 175.510 -0.542 0.000 1.017 477 N CA 1.059 53.976 53.050 -0.222 0.000 0.861 477 N CB -0.494 38.015 38.487 0.037 0.000 0.986 477 N HN 0.217 nan 8.380 nan 0.000 0.428 478 V N 1.593 121.272 119.914 -0.393 0.000 2.358 478 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 478 V C 2.453 178.371 176.094 -0.293 0.000 1.047 478 V CA 1.708 63.724 62.300 -0.473 0.000 1.035 478 V CB -1.061 30.431 31.823 -0.551 0.000 0.658 478 V HN 0.270 nan 8.190 nan 0.000 0.452 479 A N 0.004 122.700 122.820 -0.206 0.000 1.908 479 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 479 A C 2.310 179.812 177.584 -0.137 0.000 1.181 479 A CA 2.155 54.117 52.037 -0.124 0.000 0.627 479 A CB -0.458 18.486 19.000 -0.093 0.000 0.818 479 A HN 0.557 nan 8.150 nan 0.000 0.445 480 K N -0.946 119.337 120.400 -0.195 0.000 2.097 480 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 480 K C 2.143 178.623 176.600 -0.200 0.000 1.050 480 K CA 0.974 57.153 56.287 -0.181 0.000 0.938 480 K CB -0.402 31.984 32.500 -0.189 0.000 0.718 480 K HN 0.473 nan 8.250 nan 0.000 0.442 481 G N 1.292 109.888 108.800 -0.340 0.000 2.418 481 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 481 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 481 G C 1.640 176.555 174.900 0.024 0.000 1.158 481 G CA 0.920 45.893 45.100 -0.210 0.000 0.771 481 G HN 0.340 nan 8.290 nan 0.000 0.545 482 A N 1.241 124.094 122.820 0.054 0.000 1.902 482 A HA 0.254 4.573 4.320 -0.001 0.000 0.217 482 A C 2.825 180.357 177.584 -0.087 0.000 1.181 482 A CA 2.275 54.319 52.037 0.012 0.000 0.623 482 A CB -0.830 18.183 19.000 0.022 0.000 0.818 482 A HN 0.794 nan 8.150 nan 0.000 0.443 483 A N 0.329 123.102 122.820 -0.078 0.000 1.908 483 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 483 A C 1.903 179.444 177.584 -0.071 0.000 1.181 483 A CA 1.793 53.783 52.037 -0.079 0.000 0.627 483 A CB -0.636 18.322 19.000 -0.070 0.000 0.818 483 A HN 0.560 nan 8.150 nan 0.000 0.445 484 N N -0.091 118.572 118.700 -0.061 0.000 2.309 484 N HA -0.039 4.701 4.740 -0.001 0.000 0.182 484 N C 1.308 176.788 175.510 -0.051 0.000 1.018 484 N CA 1.009 54.030 53.050 -0.048 0.000 0.876 484 N CB -0.297 38.169 38.487 -0.034 0.000 0.972 484 N HN 0.508 nan 8.380 nan 0.000 0.434 485 L N -0.295 120.890 121.223 -0.063 0.000 2.592 485 L HA 0.196 4.535 4.340 -0.001 0.000 0.227 485 L C 1.002 177.792 176.870 -0.133 0.000 1.127 485 L CA -0.019 54.766 54.840 -0.092 0.000 0.884 485 L CB -0.227 41.769 42.059 -0.106 0.000 1.065 485 L HN 0.125 nan 8.230 nan 0.000 0.457 486 G N 1.275 110.001 108.800 -0.124 0.000 2.198 486 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 486 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 486 G C 0.221 175.011 174.900 -0.184 0.000 1.025 486 G CA -0.122 44.905 45.100 -0.121 0.000 0.769 486 G HN 0.337 nan 8.290 nan 0.000 0.507 487 I N 1.616 122.006 120.570 -0.300 0.000 2.436 487 I HA 0.252 4.421 4.170 -0.001 0.000 0.289 487 I C 1.505 177.350 176.117 -0.453 0.000 1.083 487 I CA 0.596 61.550 61.300 -0.576 0.000 1.372 487 I CB 1.200 38.721 38.000 -0.799 0.000 1.408 487 I HN 0.281 nan 8.210 nan 0.000 0.516 488 S N 4.665 120.128 115.700 -0.394 0.000 2.603 488 S HA 0.101 4.571 4.470 -0.001 0.000 0.232 488 S C 0.210 174.733 174.600 -0.129 0.000 1.016 488 S CA -0.552 57.564 58.200 -0.140 0.000 0.976 488 S CB -0.127 63.118 63.200 0.076 0.000 0.921 488 S HN 0.534 nan 8.310 nan 0.000 0.516 489 Y N 0.750 120.860 120.300 -0.317 0.000 2.298 489 Y HA 0.764 5.314 4.550 -0.001 0.000 0.329 489 Y C -3.047 172.755 175.900 -0.165 0.000 1.293 489 Y CA -3.696 54.097 58.100 -0.512 0.000 1.388 489 Y CB -1.185 36.582 38.460 -1.154 0.000 1.309 489 Y HN -0.159 nan 8.280 nan 0.000 0.544 490 P HA 0.060 nan 4.420 nan 0.000 0.263 490 P C -0.823 176.667 177.300 0.316 0.000 1.175 490 P CA 0.764 64.033 63.100 0.281 0.000 0.761 490 P CB 0.326 32.230 31.700 0.339 0.000 0.794 491 I N 2.113 122.850 120.570 0.278 0.000 2.436 491 I HA 0.522 4.692 4.170 -0.001 0.000 0.289 491 I C -0.080 176.001 176.117 -0.060 0.000 1.010 491 I CA -0.866 60.554 61.300 0.199 0.000 1.098 491 I CB 2.055 40.190 38.000 0.225 0.000 1.266 491 I HN 0.247 nan 8.210 nan 0.000 0.434 492 A N 7.220 129.844 122.820 -0.326 0.000 2.258 492 A HA 0.661 4.980 4.320 -0.001 0.000 0.316 492 A C -0.832 176.478 177.584 -0.457 0.000 1.279 492 A CA -0.513 50.990 52.037 -0.890 0.000 0.876 492 A CB 0.438 18.737 19.000 -1.169 0.000 1.170 492 A HN 0.519 nan 8.150 nan 0.000 0.520 493 L N 2.633 123.604 121.223 -0.420 0.000 2.407 493 L HA 0.214 4.553 4.340 -0.001 0.000 0.282 493 L C 0.429 177.160 176.870 -0.232 0.000 1.110 493 L CA 0.396 55.094 54.840 -0.237 0.000 0.863 493 L CB 0.459 42.404 42.059 -0.190 0.000 1.207 493 L HN 0.685 nan 8.230 nan 0.000 0.454 494 D N 1.556 121.843 120.400 -0.188 0.000 3.168 494 D HA 0.067 4.707 4.640 -0.001 0.000 0.255 494 D C 1.104 177.222 176.300 -0.303 0.000 1.314 494 D CA 0.059 53.951 54.000 -0.180 0.000 0.900 494 D CB 0.029 40.780 40.800 -0.081 0.000 1.072 494 D HN 0.288 nan 8.370 nan 0.000 0.487 495 N N 0.484 119.029 118.700 -0.258 0.000 2.348 495 N HA -0.119 4.620 4.740 -0.001 0.000 0.185 495 N C 0.575 175.876 175.510 -0.348 0.000 1.019 495 N CA 0.729 53.594 53.050 -0.308 0.000 0.880 495 N CB 0.055 38.447 38.487 -0.160 0.000 0.965 495 N HN 0.305 nan 8.380 nan 0.000 0.437 496 N N -0.190 118.388 118.700 -0.203 0.000 2.234 496 N HA 0.058 4.797 4.740 -0.001 0.000 0.227 496 N C -0.467 175.140 175.510 0.162 0.000 1.151 496 N CA -0.159 52.897 53.050 0.009 0.000 0.865 496 N CB 0.185 38.697 38.487 0.042 0.000 1.066 496 N HN 0.157 nan 8.380 nan 0.000 0.515 497 Y N -0.733 119.537 120.300 -0.051 0.000 4.469 497 Y HA -0.368 4.181 4.550 -0.001 0.000 0.220 497 Y C 1.683 177.627 175.900 0.073 0.000 1.078 497 Y CA 0.374 58.450 58.100 -0.040 0.000 1.881 497 Y CB -2.277 36.066 38.460 -0.193 0.000 1.608 497 Y HN 0.184 nan 8.280 nan 0.000 0.634 498 A N -0.619 122.302 122.820 0.168 0.000 1.933 498 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 498 A C 2.181 179.885 177.584 0.201 0.000 1.175 498 A CA 2.285 54.416 52.037 0.158 0.000 0.628 498 A CB -0.685 18.379 19.000 0.106 0.000 0.814 498 A HN 0.522 nan 8.150 nan 0.000 0.444 499 T N -1.455 113.229 114.554 0.216 0.000 2.851 499 T HA -0.124 4.225 4.350 -0.001 0.000 0.262 499 T C 1.618 176.562 174.700 0.407 0.000 1.043 499 T CA 0.924 63.191 62.100 0.278 0.000 1.140 499 T CB -0.318 68.643 68.868 0.155 0.000 0.872 499 T HN 0.701 nan 8.240 nan 0.000 0.446 500 W N 2.286 123.701 121.300 0.192 0.000 2.318 500 W HA -0.208 4.452 4.660 -0.001 0.000 0.313 500 W C 1.750 178.233 176.519 -0.060 0.000 1.221 500 W CA 1.697 59.025 57.345 -0.029 0.000 1.266 500 W CB -0.968 28.457 29.460 -0.058 0.000 1.150 500 W HN 0.213 nan 8.180 nan 0.000 0.496 501 T N 0.911 115.699 114.554 0.389 0.000 2.777 501 T HA -0.231 4.118 4.350 -0.001 0.000 0.266 501 T C 1.494 176.271 174.700 0.129 0.000 1.040 501 T CA 1.785 64.025 62.100 0.233 0.000 1.141 501 T CB -0.540 68.443 68.868 0.193 0.000 0.868 501 T HN 0.092 nan 8.240 nan 0.000 0.444 502 N N 0.276 119.078 118.700 0.170 0.000 2.244 502 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 502 N C 0.967 176.499 175.510 0.036 0.000 1.016 502 N CA 0.994 54.113 53.050 0.114 0.000 0.866 502 N CB -0.269 38.316 38.487 0.164 0.000 0.980 502 N HN 0.397 nan 8.380 nan 0.000 0.430 503 Y N 0.655 120.909 120.300 -0.077 0.000 2.490 503 Y HA 0.274 4.823 4.550 -0.001 0.000 0.281 503 Y C 0.337 176.158 175.900 -0.133 0.000 1.174 503 Y CA 0.122 58.105 58.100 -0.196 0.000 1.295 503 Y CB 0.153 38.357 38.460 -0.427 0.000 1.062 503 Y HN -0.056 nan 8.280 nan 0.000 0.522 504 R N 0.134 120.615 120.500 -0.031 0.000 3.627 504 R HA -0.263 4.077 4.340 -0.001 0.000 0.281 504 R C -0.161 176.044 176.300 -0.159 0.000 1.140 504 R CA 0.594 56.663 56.100 -0.051 0.000 0.761 504 R CB -2.260 28.055 30.300 0.025 0.000 1.181 504 R HN 0.289 nan 8.270 nan 0.000 0.472 505 N N 0.941 119.305 118.700 -0.560 0.000 2.399 505 N HA 0.117 4.856 4.740 -0.001 0.000 0.250 505 N C 0.906 175.676 175.510 -1.232 0.000 1.272 505 N CA 0.156 52.545 53.050 -1.102 0.000 0.928 505 N CB 0.764 38.037 38.487 -2.023 0.000 1.158 505 N HN 0.325 nan 8.380 nan 0.000 0.463 506 R N -0.180 119.488 120.500 -1.387 0.000 2.591 506 R HA 0.162 4.502 4.340 -0.001 0.000 0.288 506 R C -0.784 174.866 176.300 -1.083 0.000 0.947 506 R CA -0.094 55.407 56.100 -0.999 0.000 1.085 506 R CB 0.317 30.052 30.300 -0.941 0.000 1.618 506 R HN 0.594 nan 8.270 nan 0.000 0.524 507 Y N -1.152 118.594 120.300 -0.924 0.000 2.581 507 Y HA 0.485 5.034 4.550 -0.001 0.000 0.345 507 Y C -0.797 174.903 175.900 -0.333 0.000 1.036 507 Y CA -1.081 56.751 58.100 -0.447 0.000 1.042 507 Y CB 1.287 39.572 38.460 -0.291 0.000 1.289 507 Y HN -0.122 nan 8.280 nan 0.000 0.471 508 W N 4.128 125.616 121.300 0.314 0.000 2.471 508 W HA 0.387 5.047 4.660 -0.001 0.000 0.318 508 W C -2.603 174.047 176.519 0.219 0.000 1.034 508 W CA -1.701 55.815 57.345 0.285 0.000 1.224 508 W CB 1.766 31.384 29.460 0.263 0.000 1.335 508 W HN 0.303 nan 8.180 nan 0.000 0.452 509 P HA 0.688 nan 4.420 nan 0.000 0.281 509 P C -1.235 176.229 177.300 0.273 0.000 1.281 509 P CA -0.361 62.984 63.100 0.409 0.000 0.811 509 P CB 2.415 34.329 31.700 0.357 0.000 1.154 510 A N 0.021 123.029 122.820 0.314 0.000 2.566 510 A HA 0.592 4.911 4.320 -0.001 0.000 0.297 510 A C -1.261 176.586 177.584 0.438 0.000 1.059 510 A CA -0.550 51.656 52.037 0.281 0.000 0.691 510 A CB 1.399 20.411 19.000 0.020 0.000 1.282 510 A HN 0.530 nan 8.150 nan 0.000 0.401 511 E N 0.287 120.681 120.200 0.325 0.000 2.314 511 E HA 0.550 4.899 4.350 -0.001 0.000 0.272 511 E C -2.050 174.673 176.600 0.206 0.000 0.884 511 E CA -0.454 56.158 56.400 0.354 0.000 0.753 511 E CB 2.390 32.269 29.700 0.298 0.000 1.213 511 E HN 0.545 nan 8.360 nan 0.000 0.432 512 Y N 1.223 121.673 120.300 0.251 0.000 2.338 512 Y HA 0.347 4.897 4.550 -0.001 0.000 0.333 512 Y C -0.668 175.349 175.900 0.195 0.000 0.968 512 Y CA -0.903 57.340 58.100 0.238 0.000 1.123 512 Y CB 1.349 40.038 38.460 0.382 0.000 1.165 512 Y HN 0.347 nan 8.280 nan 0.000 0.452 513 L N 5.526 126.920 121.223 0.284 0.000 2.272 513 L HA 0.641 4.980 4.340 -0.001 0.000 0.289 513 L C -1.067 175.902 176.870 0.166 0.000 1.032 513 L CA -0.494 54.465 54.840 0.199 0.000 0.810 513 L CB 0.326 42.481 42.059 0.161 0.000 1.205 513 L HN 0.518 nan 8.230 nan 0.000 0.422 514 I N 4.515 125.168 120.570 0.139 0.000 2.377 514 I HA 0.326 4.495 4.170 -0.001 0.000 0.293 514 I C -0.301 175.854 176.117 0.063 0.000 0.987 514 I CA -0.890 60.478 61.300 0.112 0.000 1.185 514 I CB 1.557 39.636 38.000 0.132 0.000 1.341 514 I HN 0.645 nan 8.210 nan 0.000 0.455 515 D N 5.222 125.648 120.400 0.044 0.000 2.433 515 D HA 0.198 4.837 4.640 -0.001 0.000 0.255 515 D C 1.123 177.436 176.300 0.022 0.000 1.226 515 D CA -0.506 53.505 54.000 0.018 0.000 1.015 515 D CB 0.848 41.651 40.800 0.006 0.000 1.091 515 D HN 0.532 nan 8.370 nan 0.000 0.527 516 A N -0.513 122.313 122.820 0.010 0.000 2.076 516 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 516 A C 1.916 179.510 177.584 0.017 0.000 1.160 516 A CA 2.178 54.223 52.037 0.013 0.000 0.653 516 A CB -1.264 17.739 19.000 0.004 0.000 0.801 516 A HN 0.746 nan 8.150 nan 0.000 0.455 517 T N -4.986 109.578 114.554 0.016 0.000 3.081 517 T HA 0.400 4.750 4.350 -0.001 0.000 0.250 517 T C 1.322 176.037 174.700 0.024 0.000 1.100 517 T CA 1.065 63.175 62.100 0.017 0.000 1.038 517 T CB 0.100 68.975 68.868 0.011 0.000 0.962 517 T HN 1.666 nan 8.240 nan 0.000 0.516 518 G N 0.769 109.589 108.800 0.034 0.000 2.141 518 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.231 518 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.231 518 G C 0.045 174.973 174.900 0.046 0.000 0.984 518 G CA 0.005 45.133 45.100 0.045 0.000 0.660 518 G HN 0.709 nan 8.290 nan 0.000 0.525 519 T N 0.942 115.520 114.554 0.040 0.000 2.799 519 T HA 0.540 4.890 4.350 -0.001 0.000 0.286 519 T C 0.647 175.381 174.700 0.057 0.000 0.973 519 T CA -0.401 61.721 62.100 0.038 0.000 1.035 519 T CB 2.408 71.290 68.868 0.023 0.000 0.932 519 T HN 0.429 nan 8.240 nan 0.000 0.469 520 V N 5.008 124.963 119.914 0.069 0.000 2.572 520 V HA 0.193 4.313 4.120 -0.001 0.000 0.291 520 V C 1.168 177.306 176.094 0.073 0.000 1.039 520 V CA 0.011 62.374 62.300 0.106 0.000 1.055 520 V CB 0.644 32.549 31.823 0.137 0.000 0.969 520 V HN 0.778 nan 8.190 nan 0.000 0.482 521 R N 2.151 122.702 120.500 0.085 0.000 2.509 521 R HA 0.269 4.608 4.340 -0.001 0.000 0.297 521 R C -0.120 176.248 176.300 0.113 0.000 0.951 521 R CA -0.140 55.999 56.100 0.064 0.000 1.103 521 R CB 0.276 30.598 30.300 0.036 0.000 1.283 521 R HN 0.893 nan 8.270 nan 0.000 0.534 522 H N -0.395 118.663 119.070 -0.021 0.000 3.129 522 H HA 0.506 5.061 4.556 -0.001 0.000 0.342 522 H C -1.580 173.697 175.328 -0.085 0.000 1.092 522 H CA -0.422 55.590 56.048 -0.060 0.000 1.310 522 H CB 1.090 30.819 29.762 -0.056 0.000 1.932 522 H HN -0.082 nan 8.280 nan 0.000 0.507 523 I N 4.685 124.917 120.570 -0.563 0.000 2.534 523 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 523 I C -0.999 174.661 176.117 -0.761 0.000 1.077 523 I CA -0.709 60.202 61.300 -0.649 0.000 1.051 523 I CB 2.039 39.638 38.000 -0.667 0.000 1.234 523 I HN 0.430 nan 8.210 nan 0.000 0.425 524 K N 6.368 126.445 120.400 -0.539 0.000 2.545 524 K HA 0.516 4.835 4.320 -0.001 0.000 0.252 524 K C -1.710 174.892 176.600 0.004 0.000 0.948 524 K CA -0.482 55.607 56.287 -0.330 0.000 0.827 524 K CB 1.326 33.707 32.500 -0.198 0.000 1.128 524 K HN 0.236 nan 8.250 nan 0.000 0.429 525 F N 2.224 122.049 119.950 -0.208 0.000 2.404 525 F HA 0.584 5.110 4.527 -0.001 0.000 0.339 525 F C 1.054 176.744 175.800 -0.184 0.000 1.105 525 F CA -0.321 57.586 58.000 -0.154 0.000 1.087 525 F CB 1.220 40.144 39.000 -0.126 0.000 1.143 525 F HN 0.831 nan 8.300 nan 0.000 0.491 526 G N 2.533 111.367 108.800 0.057 0.000 2.707 526 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 526 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 526 G C -0.766 174.143 174.900 0.015 0.000 1.315 526 G CA -0.947 44.144 45.100 -0.014 0.000 0.832 526 G HN 0.810 nan 8.290 nan 0.000 0.573 527 E N 0.302 120.516 120.200 0.022 0.000 2.289 527 E HA 0.541 4.890 4.350 -0.001 0.000 0.278 527 E C 0.764 177.288 176.600 -0.126 0.000 1.032 527 E CA 0.679 57.083 56.400 0.006 0.000 0.854 527 E CB 0.589 30.344 29.700 0.092 0.000 1.046 527 E HN 2.281 nan 8.360 nan 0.000 0.409 528 G N 3.452 112.012 108.800 -0.400 0.000 2.354 528 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.582 528 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.582 528 G C -0.878 173.627 174.900 -0.657 0.000 1.316 528 G CA -0.393 44.383 45.100 -0.540 0.000 0.995 528 G HN 0.678 nan 8.290 nan 0.000 0.573 529 D N -1.101 119.053 120.400 -0.411 0.000 2.689 529 D HA -0.186 4.454 4.640 -0.001 0.000 0.237 529 D C 1.054 177.257 176.300 -0.161 0.000 1.148 529 D CA 1.569 55.447 54.000 -0.204 0.000 0.656 529 D CB -1.057 39.680 40.800 -0.104 0.000 1.050 529 D HN 0.594 nan 8.370 nan 0.000 0.426 530 Y N 0.169 120.515 120.300 0.076 0.000 2.224 530 Y HA -0.172 4.377 4.550 -0.001 0.000 0.289 530 Y C 2.339 178.417 175.900 0.296 0.000 1.146 530 Y CA 1.226 59.461 58.100 0.226 0.000 1.182 530 Y CB -0.185 38.288 38.460 0.023 0.000 0.983 530 Y HN 0.121 nan 8.280 nan 0.000 0.524 531 N N -0.133 118.750 118.700 0.305 0.000 2.166 531 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 531 N C 1.909 177.466 175.510 0.077 0.000 1.019 531 N CA 1.264 54.433 53.050 0.198 0.000 0.856 531 N CB -0.739 37.837 38.487 0.147 0.000 0.993 531 N HN 0.153 nan 8.380 nan 0.000 0.426 532 V N 0.729 120.673 119.914 0.050 0.000 2.295 532 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 532 V C 2.130 178.147 176.094 -0.129 0.000 1.049 532 V CA 1.936 64.223 62.300 -0.022 0.000 1.024 532 V CB -0.984 30.848 31.823 0.015 0.000 0.648 532 V HN 0.358 nan 8.190 nan 0.000 0.447 533 T N -0.689 113.823 114.554 -0.071 0.000 2.737 533 T HA -0.205 4.144 4.350 -0.001 0.000 0.265 533 T C 1.892 176.341 174.700 -0.419 0.000 1.038 533 T CA 1.655 63.618 62.100 -0.230 0.000 1.144 533 T CB -0.201 68.711 68.868 0.072 0.000 0.866 533 T HN 0.626 nan 8.240 nan 0.000 0.434 534 E N 0.429 120.391 120.200 -0.395 0.000 2.153 534 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 534 E C 2.036 178.424 176.600 -0.353 0.000 0.988 534 E CA 1.227 57.282 56.400 -0.575 0.000 0.811 534 E CB -0.063 29.488 29.700 -0.247 0.000 0.746 534 E HN 0.343 nan 8.360 nan 0.000 0.466 535 T N 1.079 115.504 114.554 -0.215 0.000 2.788 535 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 535 T C 1.749 176.311 174.700 -0.230 0.000 1.044 535 T CA 1.059 63.055 62.100 -0.174 0.000 1.139 535 T CB -0.072 68.729 68.868 -0.111 0.000 0.867 535 T HN 0.181 nan 8.240 nan 0.000 0.454 536 L N 0.448 121.492 121.223 -0.299 0.000 2.179 536 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 536 L C 2.607 179.298 176.870 -0.299 0.000 1.096 536 L CA 0.535 55.196 54.840 -0.299 0.000 0.779 536 L CB -0.575 41.238 42.059 -0.411 0.000 0.922 536 L HN 0.133 nan 8.230 nan 0.000 0.443 537 V N 0.247 119.931 119.914 -0.383 0.000 2.343 537 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 537 V C 2.631 178.472 176.094 -0.423 0.000 1.051 537 V CA 1.814 63.870 62.300 -0.406 0.000 1.036 537 V CB -0.584 30.896 31.823 -0.572 0.000 0.654 537 V HN 0.425 nan 8.190 nan 0.000 0.451 538 R N -0.529 119.703 120.500 -0.446 0.000 2.096 538 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 538 R C 2.422 178.578 176.300 -0.239 0.000 1.127 538 R CA 1.511 57.378 56.100 -0.389 0.000 0.968 538 R CB -0.331 29.796 30.300 -0.288 0.000 0.861 538 R HN 0.593 nan 8.270 nan 0.000 0.440 539 Q N 0.422 120.103 119.800 -0.198 0.000 2.084 539 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 539 Q C 2.155 178.080 176.000 -0.126 0.000 0.978 539 Q CA 1.243 56.963 55.803 -0.139 0.000 0.844 539 Q CB -0.044 28.619 28.738 -0.125 0.000 0.898 539 Q HN 0.359 nan 8.270 nan 0.000 0.426 540 L N 0.232 121.369 121.223 -0.144 0.000 2.201 540 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 540 L C 2.178 178.986 176.870 -0.104 0.000 1.105 540 L CA 0.608 55.383 54.840 -0.109 0.000 0.775 540 L CB -0.289 41.709 42.059 -0.102 0.000 0.913 540 L HN 0.274 nan 8.230 nan 0.000 0.440 541 L N -0.275 120.860 121.223 -0.147 0.000 2.093 541 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 541 L C 2.249 179.069 176.870 -0.084 0.000 1.085 541 L CA 1.236 56.001 54.840 -0.125 0.000 0.755 541 L CB -0.467 41.476 42.059 -0.194 0.000 0.904 541 L HN 0.342 nan 8.230 nan 0.000 0.435 542 N N -0.141 118.506 118.700 -0.089 0.000 2.216 542 N HA -0.187 4.552 4.740 -0.001 0.000 0.183 542 N C 1.487 176.969 175.510 -0.046 0.000 1.017 542 N CA 1.151 54.165 53.050 -0.060 0.000 0.861 542 N CB 0.091 38.542 38.487 -0.061 0.000 0.986 542 N HN 0.146 nan 8.380 nan 0.000 0.428 543 D N -0.211 120.158 120.400 -0.051 0.000 2.144 543 D HA -0.061 4.578 4.640 -0.001 0.000 0.199 543 D C 1.674 177.956 176.300 -0.029 0.000 0.984 543 D CA 1.179 55.156 54.000 -0.038 0.000 0.834 543 D CB -0.386 40.390 40.800 -0.040 0.000 0.955 543 D HN 0.429 nan 8.370 nan 0.000 0.465 544 A N -0.085 122.716 122.820 -0.031 0.000 1.968 544 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 544 A C 1.411 178.986 177.584 -0.015 0.000 1.169 544 A CA 0.846 52.871 52.037 -0.020 0.000 0.638 544 A CB 0.017 19.005 19.000 -0.019 0.000 0.812 544 A HN 0.088 nan 8.150 nan 0.000 0.446 545 K N 0.258 120.646 120.400 -0.020 0.000 2.752 545 K HA 0.336 4.655 4.320 -0.001 0.000 0.199 545 K C -3.135 173.456 176.600 -0.016 0.000 1.069 545 K CA -2.150 54.129 56.287 -0.013 0.000 1.033 545 K CB 1.150 33.645 32.500 -0.009 0.000 1.229 545 K HN -0.032 nan 8.250 nan 0.000 0.572 546 P HA -0.022 nan 4.420 nan 0.000 0.261 546 P C 0.547 177.840 177.300 -0.011 0.000 1.173 546 P CA 1.400 64.490 63.100 -0.015 0.000 0.760 546 P CB 0.814 32.506 31.700 -0.013 0.000 0.783 547 G N 1.627 110.420 108.800 -0.012 0.000 2.195 547 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.246 547 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.246 547 G C 0.300 175.197 174.900 -0.005 0.000 0.984 547 G CA -0.076 45.019 45.100 -0.008 0.000 0.633 547 G HN 0.678 nan 8.290 nan 0.000 0.525 548 V N 1.178 121.088 119.914 -0.007 0.000 2.720 548 V HA 0.358 4.477 4.120 -0.001 0.000 0.307 548 V C 0.680 176.778 176.094 0.006 0.000 1.071 548 V CA 0.821 63.120 62.300 -0.001 0.000 1.199 548 V CB 0.609 32.428 31.823 -0.006 0.000 0.900 548 V HN 0.342 nan 8.190 nan 0.000 0.494 549 K N 7.060 127.470 120.400 0.016 0.000 2.213 549 K HA 0.641 4.960 4.320 -0.001 0.000 0.270 549 K C -0.968 175.660 176.600 0.047 0.000 1.002 549 K CA -0.298 56.003 56.287 0.024 0.000 0.868 549 K CB 1.391 33.903 32.500 0.020 0.000 1.093 549 K HN 0.584 nan 8.250 nan 0.000 0.454 550 L N 3.628 124.888 121.223 0.062 0.000 2.341 550 L HA 0.582 4.921 4.340 -0.001 0.000 0.267 550 L C -1.879 175.053 176.870 0.104 0.000 1.009 550 L CA -2.169 52.742 54.840 0.119 0.000 0.819 550 L CB 1.375 43.532 42.059 0.165 0.000 1.323 550 L HN 0.556 nan 8.230 nan 0.000 0.425 551 P HA 0.168 nan 4.420 nan 0.000 0.274 551 P C -1.087 176.264 177.300 0.086 0.000 1.246 551 P CA -0.665 62.469 63.100 0.057 0.000 0.795 551 P CB 0.654 32.355 31.700 0.003 0.000 1.006 552 Q N 0.461 120.297 119.800 0.060 0.000 2.479 552 Q HA 0.128 4.467 4.340 -0.001 0.000 0.267 552 Q C -1.897 174.165 176.000 0.103 0.000 1.071 552 Q CA -1.028 54.819 55.803 0.073 0.000 0.935 552 Q CB -0.989 27.780 28.738 0.052 0.000 1.295 552 Q HN 0.354 nan 8.270 nan 0.000 0.476 553 P HA -0.091 nan 4.420 nan 0.000 0.261 553 P C 0.510 177.914 177.300 0.174 0.000 1.165 553 P CA 0.524 63.735 63.100 0.185 0.000 0.759 553 P CB 0.463 32.258 31.700 0.158 0.000 0.772 554 S N 2.524 118.365 115.700 0.235 0.000 2.465 554 S HA -0.137 4.333 4.470 -0.001 0.000 0.241 554 S C 1.772 176.478 174.600 0.177 0.000 1.000 554 S CA 1.591 59.900 58.200 0.183 0.000 0.964 554 S CB -0.718 62.645 63.200 0.272 0.000 0.763 554 S HN 0.577 nan 8.310 nan 0.000 0.512 555 S N 0.613 116.465 115.700 0.252 0.000 2.447 555 S HA -0.110 4.360 4.470 -0.001 0.000 0.233 555 S C 1.927 176.606 174.600 0.132 0.000 1.006 555 S CA 1.395 59.728 58.200 0.221 0.000 0.957 555 S CB -1.268 62.089 63.200 0.261 0.000 0.773 555 S HN 0.779 nan 8.310 nan 0.000 0.507 556 T N -2.577 112.041 114.554 0.105 0.000 2.995 556 T HA 0.137 4.486 4.350 -0.001 0.000 0.269 556 T C 1.756 176.481 174.700 0.042 0.000 1.091 556 T CA 1.553 63.694 62.100 0.069 0.000 1.128 556 T CB -0.996 67.907 68.868 0.059 0.000 0.891 556 T HN 0.581 nan 8.240 nan 0.000 0.492 557 T N 0.195 114.766 114.554 0.029 0.000 2.990 557 T HA 0.342 4.691 4.350 -0.001 0.000 0.249 557 T C 0.981 175.659 174.700 -0.036 0.000 1.039 557 T CA 0.234 62.331 62.100 -0.005 0.000 1.036 557 T CB 0.245 69.103 68.868 -0.018 0.000 0.994 557 T HN 0.381 nan 8.240 nan 0.000 0.489 558 T N 4.653 119.181 114.554 -0.043 0.000 2.772 558 T HA 0.545 4.894 4.350 -0.001 0.000 0.288 558 T C -2.808 171.857 174.700 -0.058 0.000 0.994 558 T CA -1.180 60.837 62.100 -0.138 0.000 0.951 558 T CB 1.961 70.647 68.868 -0.304 0.000 0.933 558 T HN 0.154 nan 8.240 nan 0.000 0.447 559 P HA 0.204 nan 4.420 nan 0.000 0.275 559 P C -0.776 176.603 177.300 0.132 0.000 1.227 559 P CA -0.364 62.760 63.100 0.040 0.000 0.781 559 P CB 0.825 32.535 31.700 0.017 0.000 0.906 560 D N 2.810 123.328 120.400 0.198 0.000 2.393 560 D HA 0.127 4.766 4.640 -0.001 0.000 0.232 560 D C 0.452 176.872 176.300 0.200 0.000 1.192 560 D CA -0.198 53.961 54.000 0.265 0.000 0.882 560 D CB -0.070 40.882 40.800 0.255 0.000 1.038 560 D HN 0.253 nan 8.370 nan 0.000 0.499 561 L N 3.079 124.429 121.223 0.211 0.000 2.791 561 L HA 0.159 4.498 4.340 -0.001 0.000 0.239 561 L C 0.625 177.594 176.870 0.166 0.000 1.203 561 L CA -0.240 54.693 54.840 0.154 0.000 1.002 561 L CB -0.034 42.096 42.059 0.118 0.000 1.295 561 L HN 0.188 nan 8.230 nan 0.000 0.504 562 T N 1.780 116.451 114.554 0.195 0.000 2.867 562 T HA 0.163 4.513 4.350 -0.001 0.000 0.297 562 T C -1.981 172.790 174.700 0.118 0.000 0.989 562 T CA -0.614 61.583 62.100 0.162 0.000 1.159 562 T CB 0.474 69.422 68.868 0.135 0.000 0.928 562 T HN 0.029 nan 8.240 nan 0.000 0.538 563 P HA 0.241 nan 4.420 nan 0.000 0.274 563 P C 0.081 177.430 177.300 0.082 0.000 1.246 563 P CA -0.845 62.314 63.100 0.100 0.000 0.795 563 P CB 0.552 32.322 31.700 0.118 0.000 1.006 564 R N 1.357 121.900 120.500 0.071 0.000 2.570 564 R HA 0.204 4.544 4.340 -0.001 0.000 0.277 564 R C 0.010 176.353 176.300 0.072 0.000 1.039 564 R CA -0.104 56.034 56.100 0.064 0.000 1.065 564 R CB -0.010 30.327 30.300 0.061 0.000 0.964 564 R HN 0.533 nan 8.270 nan 0.000 0.428 565 A N 3.866 126.722 122.820 0.061 0.000 3.029 565 A HA 0.301 4.621 4.320 -0.001 0.000 0.251 565 A C 0.408 178.033 177.584 0.069 0.000 1.749 565 A CA 0.609 52.682 52.037 0.060 0.000 1.386 565 A CB -0.365 18.657 19.000 0.036 0.000 1.043 565 A HN 0.759 nan 8.150 nan 0.000 0.638 566 A N 0.786 123.664 122.820 0.098 0.000 2.579 566 A HA 0.504 4.823 4.320 -0.001 0.000 0.254 566 A C 0.080 177.783 177.584 0.199 0.000 0.873 566 A CA -0.316 51.794 52.037 0.122 0.000 1.106 566 A CB -0.076 19.009 19.000 0.142 0.000 1.222 566 A HN 0.464 nan 8.150 nan 0.000 0.470 567 L N 0.053 121.359 121.223 0.138 0.000 2.468 567 L HA 0.375 4.714 4.340 -0.001 0.000 0.254 567 L C 0.747 177.619 176.870 0.004 0.000 1.171 567 L CA -0.648 54.250 54.840 0.097 0.000 0.809 567 L CB 0.477 42.599 42.059 0.105 0.000 1.155 567 L HN 0.158 nan 8.230 nan 0.000 0.473 568 T N 1.553 115.962 114.554 -0.242 0.000 2.934 568 T HA 0.097 4.447 4.350 -0.001 0.000 0.306 568 T C -2.190 172.439 174.700 -0.120 0.000 1.042 568 T CA -0.507 61.395 62.100 -0.330 0.000 1.145 568 T CB 0.383 68.752 68.868 -0.833 0.000 0.982 568 T HN 0.340 nan 8.240 nan 0.000 0.544 569 P HA 0.106 nan 4.420 nan 0.000 0.270 569 P C -0.056 177.364 177.300 0.199 0.000 1.223 569 P CA -0.454 62.719 63.100 0.122 0.000 0.785 569 P CB 0.356 32.120 31.700 0.107 0.000 0.923 570 E N 0.871 121.149 120.200 0.130 0.000 2.694 570 E HA -0.038 4.311 4.350 -0.001 0.000 0.250 570 E C -0.622 175.845 176.600 -0.220 0.000 0.963 570 E CA 0.447 56.816 56.400 -0.050 0.000 0.949 570 E CB -0.184 29.354 29.700 -0.269 0.000 0.911 570 E HN 0.289 nan 8.360 nan 0.000 0.500 571 T N 6.101 120.635 114.554 -0.033 0.000 2.891 571 T HA 0.168 4.518 4.350 -0.001 0.000 0.315 571 T C -0.918 173.704 174.700 -0.130 0.000 1.054 571 T CA -0.220 61.881 62.100 0.001 0.000 0.958 571 T CB -0.280 68.738 68.868 0.250 0.000 1.008 571 T HN 0.273 nan 8.240 nan 0.000 0.521 572 Y N 1.072 121.407 120.300 0.057 0.000 2.309 572 Y HA 0.319 4.869 4.550 -0.001 0.000 0.327 572 Y C 0.745 176.559 175.900 -0.143 0.000 1.172 572 Y CA -1.097 57.052 58.100 0.082 0.000 1.280 572 Y CB 0.519 39.054 38.460 0.125 0.000 1.234 572 Y HN 0.562 nan 8.280 nan 0.000 0.512 573 F N 0.127 120.151 119.950 0.123 0.000 2.731 573 F HA 0.265 4.792 4.527 -0.001 0.000 0.298 573 F C 1.525 177.432 175.800 0.178 0.000 1.106 573 F CA -0.422 57.597 58.000 0.032 0.000 1.329 573 F CB 0.018 38.914 39.000 -0.173 0.000 1.100 573 F HN 0.622 nan 8.300 nan 0.000 0.592 574 G N 0.429 109.427 108.800 0.330 0.000 2.398 574 G HA2 0.245 4.204 3.960 -0.001 0.000 0.246 574 G HA3 0.245 4.204 3.960 -0.001 0.000 0.246 574 G C 1.036 176.008 174.900 0.121 0.000 1.289 574 G CA -0.308 44.922 45.100 0.218 0.000 0.869 574 G HN 0.060 nan 8.290 nan 0.000 0.543 575 V N 3.121 123.025 119.914 -0.016 0.000 2.453 575 V HA -0.162 3.958 4.120 -0.001 0.000 0.252 575 V C 2.714 178.693 176.094 -0.192 0.000 1.068 575 V CA 2.481 64.714 62.300 -0.111 0.000 1.070 575 V CB -0.599 30.944 31.823 -0.466 0.000 0.664 575 V HN 0.834 nan 8.190 nan 0.000 0.461 576 G N -1.201 107.473 108.800 -0.210 0.000 2.838 576 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.210 576 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.210 576 G C 1.464 176.358 174.900 -0.010 0.000 1.153 576 G CA 0.056 45.163 45.100 0.012 0.000 0.778 576 G HN 0.490 nan 8.290 nan 0.000 0.539 577 K N -0.259 120.107 120.400 -0.057 0.000 2.373 577 K HA 0.249 4.569 4.320 -0.001 0.000 0.200 577 K C 0.443 177.006 176.600 -0.063 0.000 1.054 577 K CA -0.264 55.917 56.287 -0.178 0.000 1.065 577 K CB 1.452 33.668 32.500 -0.473 0.000 0.886 577 K HN 0.100 nan 8.250 nan 0.000 0.546 578 V N 2.392 122.304 119.914 -0.004 0.000 2.617 578 V HA -0.041 4.078 4.120 -0.001 0.000 0.304 578 V C 0.793 176.895 176.094 0.013 0.000 1.040 578 V CA 0.603 62.903 62.300 -0.000 0.000 1.149 578 V CB 1.062 32.709 31.823 -0.292 0.000 0.914 578 V HN 0.201 nan 8.190 nan 0.000 0.487 579 V N 2.446 122.415 119.914 0.092 0.000 3.485 579 V HA 0.390 4.509 4.120 -0.001 0.000 0.280 579 V C 0.642 176.755 176.094 0.032 0.000 1.495 579 V CA 0.630 62.970 62.300 0.067 0.000 1.018 579 V CB 0.171 32.068 31.823 0.124 0.000 0.818 579 V HN 0.894 nan 8.190 nan 0.000 0.436 580 N N -0.106 118.617 118.700 0.038 0.000 2.517 580 N HA 0.150 4.889 4.740 -0.001 0.000 0.285 580 N C -0.543 174.813 175.510 -0.257 0.000 1.528 580 N CA -0.451 52.581 53.050 -0.030 0.000 0.892 580 N CB -0.076 38.448 38.487 0.063 0.000 1.356 580 N HN 0.582 nan 8.380 nan 0.000 0.495 581 Y N 1.250 121.195 120.300 -0.592 0.000 2.480 581 Y HA 0.554 5.103 4.550 -0.001 0.000 0.341 581 Y C 1.105 176.660 175.900 -0.575 0.000 1.031 581 Y CA -0.301 57.128 58.100 -1.118 0.000 1.295 581 Y CB 0.749 38.606 38.460 -1.006 0.000 1.162 581 Y HN 0.223 nan 8.280 nan 0.000 0.523 582 G N 3.425 111.633 108.800 -0.987 0.000 3.393 582 G HA2 0.105 4.064 3.960 -0.001 0.000 0.255 582 G HA3 0.105 4.064 3.960 -0.001 0.000 0.255 582 G C 1.214 175.676 174.900 -0.730 0.000 1.097 582 G CA 0.175 44.873 45.100 -0.670 0.000 0.780 582 G HN 0.935 nan 8.290 nan 0.000 0.540 583 G N 0.211 108.211 108.800 -1.333 0.000 2.598 583 G HA2 0.392 4.351 3.960 -0.001 0.000 0.215 583 G HA3 0.392 4.351 3.960 -0.001 0.000 0.215 583 G C 1.054 175.756 174.900 -0.330 0.000 1.131 583 G CA 0.597 45.276 45.100 -0.700 0.000 0.785 583 G HN 1.274 nan 8.290 nan 0.000 0.539 584 G N -1.417 107.154 108.800 -0.381 0.000 2.785 584 G HA2 0.421 4.380 3.960 -0.001 0.000 0.685 584 G HA3 0.421 4.380 3.960 -0.001 0.000 0.685 584 G C 0.620 175.622 174.900 0.170 0.000 1.480 584 G CA 0.156 45.225 45.100 -0.052 0.000 0.915 584 G HN 2.145 nan 8.290 nan 0.000 0.576 585 G N -0.619 108.282 108.800 0.168 0.000 2.627 585 G HA2 0.486 4.445 3.960 -0.001 0.000 0.214 585 G HA3 0.486 4.445 3.960 -0.001 0.000 0.214 585 G C 0.488 175.543 174.900 0.259 0.000 1.331 585 G CA 0.930 46.145 45.100 0.193 0.000 0.891 585 G HN 2.768 nan 8.290 nan 0.000 0.539 586 A N -0.971 121.973 122.820 0.206 0.000 2.302 586 A HA 0.726 5.046 4.320 -0.001 0.000 0.285 586 A C -0.561 177.171 177.584 0.246 0.000 1.105 586 A CA 0.298 52.448 52.037 0.187 0.000 0.816 586 A CB 1.152 20.207 19.000 0.092 0.000 1.067 586 A HN 1.972 nan 8.150 nan 0.000 0.489 587 Y N 1.461 121.777 120.300 0.028 0.000 2.544 587 Y HA 0.291 4.840 4.550 -0.001 0.000 0.347 587 Y C -1.154 174.713 175.900 -0.054 0.000 1.089 587 Y CA -0.822 57.220 58.100 -0.097 0.000 1.230 587 Y CB 0.636 38.892 38.460 -0.340 0.000 1.101 587 Y HN 0.724 nan 8.280 nan 0.000 0.641 588 D N 1.715 122.097 120.400 -0.030 0.000 2.374 588 D HA 0.143 4.783 4.640 -0.001 0.000 0.239 588 D C -0.714 175.539 176.300 -0.077 0.000 0.991 588 D CA -0.816 53.170 54.000 -0.024 0.000 0.960 588 D CB 1.696 42.508 40.800 0.020 0.000 1.284 588 D HN 0.536 nan 8.370 nan 0.000 0.512 589 E N -0.028 120.141 120.200 -0.051 0.000 2.413 589 E HA 0.359 4.709 4.350 -0.001 0.000 0.263 589 E C 0.094 176.703 176.600 0.015 0.000 1.015 589 E CA 0.125 56.513 56.400 -0.020 0.000 0.916 589 E CB 0.287 30.034 29.700 0.078 0.000 0.947 589 E HN 0.623 nan 8.360 nan 0.000 0.440 590 G N 1.913 110.726 108.800 0.022 0.000 2.355 590 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.619 590 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.619 590 G C -0.985 173.946 174.900 0.052 0.000 1.337 590 G CA -0.299 44.822 45.100 0.034 0.000 0.993 590 G HN 0.559 nan 8.290 nan 0.000 0.599 591 S N -0.678 115.053 115.700 0.051 0.000 2.541 591 S HA 0.987 5.456 4.470 -0.001 0.000 0.283 591 S C 0.379 175.015 174.600 0.059 0.000 1.196 591 S CA 1.061 59.309 58.200 0.080 0.000 1.062 591 S CB 1.051 64.280 63.200 0.047 0.000 1.009 591 S HN 2.361 nan 8.310 nan 0.000 0.502 592 A N 3.098 125.985 122.820 0.111 0.000 2.586 592 A HA 0.660 4.980 4.320 -0.001 0.000 0.290 592 A C -1.586 175.981 177.584 -0.027 0.000 1.086 592 A CA -0.605 51.393 52.037 -0.065 0.000 0.665 592 A CB 0.968 19.779 19.000 -0.316 0.000 1.279 592 A HN 0.737 nan 8.150 nan 0.000 0.423 593 V N 1.060 120.869 119.914 -0.177 0.000 2.394 593 V HA 0.621 4.741 4.120 -0.001 0.000 0.282 593 V C -0.902 175.086 176.094 -0.177 0.000 1.031 593 V CA 0.007 62.292 62.300 -0.026 0.000 0.881 593 V CB 0.527 32.339 31.823 -0.018 0.000 0.982 593 V HN 0.631 nan 8.190 nan 0.000 0.451 594 F N 2.359 122.412 119.950 0.171 0.000 2.594 594 F HA 0.754 5.280 4.527 -0.001 0.000 0.335 594 F C 0.107 175.983 175.800 0.126 0.000 1.058 594 F CA -0.803 57.300 58.000 0.172 0.000 0.981 594 F CB 1.675 40.811 39.000 0.227 0.000 1.289 594 F HN 0.390 nan 8.300 nan 0.000 0.490 595 D N -0.877 119.717 120.400 0.323 0.000 2.602 595 D HA 0.258 4.897 4.640 -0.001 0.000 0.236 595 D C -1.350 175.100 176.300 0.250 0.000 1.209 595 D CA -0.569 53.518 54.000 0.146 0.000 0.831 595 D CB 1.395 42.244 40.800 0.083 0.000 1.478 595 D HN 0.396 nan 8.370 nan 0.000 0.438 596 Y N 0.906 121.300 120.300 0.157 0.000 2.480 596 Y HA 0.253 4.803 4.550 -0.001 0.000 0.338 596 Y C -1.149 174.787 175.900 0.061 0.000 1.220 596 Y CA -1.400 56.763 58.100 0.104 0.000 1.430 596 Y CB 0.453 38.968 38.460 0.092 0.000 1.311 596 Y HN 0.162 nan 8.280 nan 0.000 0.575 597 P HA 0.174 nan 4.420 nan 0.000 0.278 597 P C -2.336 175.003 177.300 0.065 0.000 1.258 597 P CA -1.598 61.548 63.100 0.077 0.000 0.811 597 P CB 0.964 32.657 31.700 -0.011 0.000 1.063 598 P HA -0.074 nan 4.420 nan 0.000 0.216 598 P C 0.531 177.839 177.300 0.012 0.000 1.153 598 P CA 1.502 64.620 63.100 0.031 0.000 0.858 598 P CB 0.138 31.848 31.700 0.017 0.000 0.789 599 S N -1.117 114.577 115.700 -0.011 0.000 2.614 599 S HA 0.521 4.990 4.470 -0.001 0.000 0.288 599 S C -1.420 173.143 174.600 -0.062 0.000 1.137 599 S CA -0.802 57.378 58.200 -0.033 0.000 0.992 599 S CB 0.317 63.497 63.200 -0.034 0.000 1.026 599 S HN -0.113 nan 8.310 nan 0.000 0.486 600 L N 5.299 126.474 121.223 -0.081 0.000 2.282 600 L HA 0.846 5.186 4.340 -0.001 0.000 0.288 600 L C 0.378 177.183 176.870 -0.109 0.000 1.033 600 L CA -0.100 54.669 54.840 -0.118 0.000 0.807 600 L CB 0.919 42.893 42.059 -0.142 0.000 1.209 600 L HN 0.803 nan 8.230 nan 0.000 0.423 601 A N 4.184 126.932 122.820 -0.120 0.000 2.386 601 A HA 0.654 4.973 4.320 -0.001 0.000 0.246 601 A C 0.502 178.029 177.584 -0.095 0.000 1.089 601 A CA 0.128 52.104 52.037 -0.101 0.000 0.790 601 A CB -0.159 18.778 19.000 -0.105 0.000 1.042 601 A HN 1.169 nan 8.150 nan 0.000 0.497 602 A N 0.671 123.440 122.820 -0.085 0.000 2.429 602 A HA 0.389 4.709 4.320 -0.001 0.000 0.242 602 A C 0.771 178.314 177.584 -0.068 0.000 1.088 602 A CA 0.166 52.153 52.037 -0.082 0.000 0.784 602 A CB -0.314 18.633 19.000 -0.088 0.000 1.038 602 A HN 1.219 nan 8.150 nan 0.000 0.501 603 N N -0.443 118.225 118.700 -0.054 0.000 2.707 603 N HA -0.151 4.588 4.740 -0.001 0.000 0.253 603 N C -0.504 175.009 175.510 0.006 0.000 0.998 603 N CA 1.498 54.532 53.050 -0.026 0.000 0.751 603 N CB -1.135 37.323 38.487 -0.047 0.000 0.920 603 N HN 0.621 nan 8.380 nan 0.000 0.539 604 S N -0.696 115.010 115.700 0.009 0.000 2.607 604 S HA 0.814 5.284 4.470 -0.001 0.000 0.273 604 S C -0.480 174.160 174.600 0.066 0.000 1.148 604 S CA -1.013 57.184 58.200 -0.005 0.000 0.833 604 S CB 2.044 65.163 63.200 -0.135 0.000 1.130 604 S HN 0.320 nan 8.310 nan 0.000 0.470 605 F N -0.398 119.515 119.950 -0.062 0.000 2.611 605 F HA 1.022 5.548 4.527 -0.001 0.000 0.324 605 F C -0.472 175.309 175.800 -0.031 0.000 1.061 605 F CA -1.167 56.825 58.000 -0.014 0.000 0.954 605 F CB 0.924 39.972 39.000 0.080 0.000 1.301 605 F HN 0.760 nan 8.300 nan 0.000 0.482 606 A N 2.091 124.998 122.820 0.145 0.000 2.556 606 A HA 0.853 5.172 4.320 -0.001 0.000 0.294 606 A C -1.843 176.029 177.584 0.480 0.000 1.091 606 A CA -0.949 51.164 52.037 0.127 0.000 0.704 606 A CB 1.622 20.632 19.000 0.017 0.000 1.300 606 A HN 0.892 nan 8.150 nan 0.000 0.406 607 L N 0.450 121.974 121.223 0.502 0.000 2.341 607 L HA 0.882 5.221 4.340 -0.001 0.000 0.267 607 L C -0.186 176.950 176.870 0.443 0.000 1.009 607 L CA -1.063 53.980 54.840 0.338 0.000 0.819 607 L CB 2.262 44.101 42.059 -0.366 0.000 1.323 607 L HN 0.978 nan 8.230 nan 0.000 0.425 608 R N 0.687 121.425 120.500 0.397 0.000 2.651 608 R HA 0.903 5.242 4.340 -0.001 0.000 0.278 608 R C -0.386 176.141 176.300 0.378 0.000 1.010 608 R CA 0.056 56.247 56.100 0.151 0.000 0.896 608 R CB 1.553 31.511 30.300 -0.571 0.000 1.211 608 R HN 0.866 nan 8.270 nan 0.000 0.456 609 G N 1.470 110.438 108.800 0.279 0.000 2.627 609 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.214 609 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.214 609 G C -1.391 173.679 174.900 0.284 0.000 1.331 609 G CA -0.346 44.869 45.100 0.191 0.000 0.891 609 G HN 0.795 nan 8.290 nan 0.000 0.539 610 R N -0.647 119.877 120.500 0.039 0.000 2.234 610 R HA 0.616 4.955 4.340 -0.001 0.000 0.324 610 R C -0.975 175.241 176.300 -0.140 0.000 1.054 610 R CA -0.166 55.957 56.100 0.038 0.000 0.912 610 R CB 0.319 30.587 30.300 -0.053 0.000 1.030 610 R HN 0.526 nan 8.270 nan 0.000 0.455 611 W N 2.797 124.206 121.300 0.181 0.000 3.032 611 W HA 0.615 5.275 4.660 -0.001 0.000 0.335 611 W C -0.912 175.654 176.519 0.078 0.000 1.154 611 W CA -0.822 56.575 57.345 0.086 0.000 1.204 611 W CB 2.056 31.503 29.460 -0.022 0.000 1.416 611 W HN 0.625 nan 8.180 nan 0.000 0.521 612 A N 3.806 126.770 122.820 0.239 0.000 2.267 612 A HA 0.820 5.139 4.320 -0.001 0.000 0.315 612 A C -1.200 176.437 177.584 0.089 0.000 1.297 612 A CA -0.566 51.545 52.037 0.124 0.000 0.865 612 A CB 0.230 19.260 19.000 0.050 0.000 1.165 612 A HN 0.648 nan 8.150 nan 0.000 0.513 613 L N 2.546 123.785 121.223 0.027 0.000 2.325 613 L HA 0.713 5.052 4.340 -0.001 0.000 0.278 613 L C -0.263 176.586 176.870 -0.035 0.000 1.023 613 L CA -0.765 54.036 54.840 -0.066 0.000 0.811 613 L CB 1.757 43.645 42.059 -0.285 0.000 1.249 613 L HN 0.912 nan 8.230 nan 0.000 0.431 614 D N -0.794 119.596 120.400 -0.017 0.000 2.812 614 D HA 0.173 4.813 4.640 -0.001 0.000 0.318 614 D C 0.026 176.330 176.300 0.006 0.000 1.234 614 D CA -0.595 53.429 54.000 0.040 0.000 0.989 614 D CB 0.491 41.367 40.800 0.128 0.000 1.442 614 D HN 0.292 nan 8.370 nan 0.000 0.537 615 Y N -0.404 119.954 120.300 0.096 0.000 2.571 615 Y HA 0.021 4.570 4.550 -0.001 0.000 0.294 615 Y C 2.053 178.052 175.900 0.164 0.000 1.141 615 Y CA 0.782 58.950 58.100 0.114 0.000 1.308 615 Y CB 0.004 38.511 38.460 0.078 0.000 1.002 615 Y HN 0.255 nan 8.280 nan 0.000 0.551 616 Q N -1.002 118.973 119.800 0.290 0.000 2.324 616 Q HA 0.308 4.648 4.340 -0.001 0.000 0.207 616 Q C 1.195 177.367 176.000 0.287 0.000 0.928 616 Q CA 1.033 57.063 55.803 0.378 0.000 0.890 616 Q CB 0.715 29.710 28.738 0.429 0.000 1.001 616 Q HN 0.485 nan 8.270 nan 0.000 0.517 617 G N -0.373 108.474 108.800 0.078 0.000 2.356 617 G HA2 0.485 4.444 3.960 -0.001 0.000 0.281 617 G HA3 0.485 4.444 3.960 -0.001 0.000 0.281 617 G C -1.837 173.036 174.900 -0.046 0.000 1.246 617 G CA -0.202 44.886 45.100 -0.020 0.000 0.889 617 G HN 0.155 nan 8.290 nan 0.000 0.486 618 A N -0.128 122.627 122.820 -0.108 0.000 2.304 618 A HA 0.785 5.104 4.320 -0.001 0.000 0.314 618 A C -0.158 177.476 177.584 0.084 0.000 1.187 618 A CA -0.235 51.803 52.037 0.002 0.000 0.810 618 A CB 1.102 20.072 19.000 -0.050 0.000 1.183 618 A HN 0.893 nan 8.150 nan 0.000 0.487 619 T N 1.772 116.401 114.554 0.125 0.000 2.767 619 T HA 0.325 4.675 4.350 -0.001 0.000 0.284 619 T C 0.573 175.229 174.700 -0.073 0.000 0.973 619 T CA -0.020 62.083 62.100 0.005 0.000 0.996 619 T CB 1.170 69.999 68.868 -0.065 0.000 0.927 619 T HN 0.727 nan 8.240 nan 0.000 0.456 620 S N 1.978 117.453 115.700 -0.375 0.000 2.509 620 S HA -0.014 4.456 4.470 -0.001 0.000 0.287 620 S C 0.490 174.803 174.600 -0.479 0.000 1.248 620 S CA -0.307 57.386 58.200 -0.845 0.000 1.089 620 S CB -0.105 62.697 63.200 -0.664 0.000 0.900 620 S HN 0.711 nan 8.310 nan 0.000 0.496 621 D N 3.366 123.482 120.400 -0.473 0.000 2.525 621 D HA 0.463 5.102 4.640 -0.001 0.000 0.229 621 D C 0.289 176.459 176.300 -0.217 0.000 1.202 621 D CA 0.383 54.239 54.000 -0.241 0.000 0.828 621 D CB -0.048 40.681 40.800 -0.118 0.000 1.008 621 D HN 0.698 nan 8.370 nan 0.000 0.493 622 G N -0.695 107.940 108.800 -0.275 0.000 2.430 622 G HA2 0.048 4.008 3.960 -0.001 0.000 0.300 622 G HA3 0.048 4.008 3.960 -0.001 0.000 0.300 622 G C -0.125 174.655 174.900 -0.200 0.000 1.330 622 G CA -0.674 44.309 45.100 -0.195 0.000 0.813 622 G HN 0.004 nan 8.290 nan 0.000 0.487 623 N N 0.374 118.992 118.700 -0.136 0.000 2.280 623 N HA 0.065 4.804 4.740 -0.001 0.000 0.192 623 N C 0.390 175.844 175.510 -0.093 0.000 1.109 623 N CA 0.744 53.727 53.050 -0.112 0.000 0.855 623 N CB 0.876 39.317 38.487 -0.077 0.000 0.974 623 N HN 0.683 nan 8.380 nan 0.000 0.482 624 D N -0.354 119.985 120.400 -0.102 0.000 2.431 624 D HA 0.102 4.741 4.640 -0.001 0.000 0.213 624 D C 0.328 176.596 176.300 -0.052 0.000 1.130 624 D CA -0.330 53.635 54.000 -0.059 0.000 0.834 624 D CB -0.053 40.724 40.800 -0.039 0.000 0.985 624 D HN -0.060 nan 8.370 nan 0.000 0.504 625 A N 0.384 123.112 122.820 -0.155 0.000 2.440 625 A HA 0.603 4.922 4.320 -0.001 0.000 0.251 625 A C 0.223 177.883 177.584 0.126 0.000 1.089 625 A CA 0.180 52.113 52.037 -0.173 0.000 0.779 625 A CB 0.376 18.845 19.000 -0.885 0.000 1.022 625 A HN 0.485 nan 8.150 nan 0.000 0.492 626 A N 2.050 125.156 122.820 0.478 0.000 2.606 626 A HA 0.748 5.067 4.320 -0.001 0.000 0.293 626 A C -0.962 177.038 177.584 0.693 0.000 1.082 626 A CA -0.469 51.873 52.037 0.508 0.000 0.685 626 A CB 0.972 20.188 19.000 0.360 0.000 1.284 626 A HN 0.787 nan 8.150 nan 0.000 0.408 627 I N 0.863 121.779 120.570 0.577 0.000 2.498 627 I HA 0.448 4.617 4.170 -0.001 0.000 0.290 627 I C -0.211 176.154 176.117 0.413 0.000 1.032 627 I CA -0.553 61.059 61.300 0.519 0.000 1.073 627 I CB 2.240 40.515 38.000 0.458 0.000 1.251 627 I HN 0.680 nan 8.210 nan 0.000 0.426 628 K N 6.265 126.797 120.400 0.221 0.000 2.244 628 K HA 0.684 5.003 4.320 -0.001 0.000 0.260 628 K C -1.819 174.811 176.600 0.050 0.000 0.951 628 K CA -0.654 55.578 56.287 -0.092 0.000 0.826 628 K CB 1.970 34.003 32.500 -0.779 0.000 1.108 628 K HN 0.494 nan 8.250 nan 0.000 0.433 629 L N 3.947 125.190 121.223 0.033 0.000 2.409 629 L HA 0.483 4.823 4.340 -0.001 0.000 0.272 629 L C -1.729 175.173 176.870 0.053 0.000 0.980 629 L CA -0.395 54.477 54.840 0.052 0.000 0.826 629 L CB 1.822 43.790 42.059 -0.152 0.000 1.268 629 L HN 0.584 nan 8.230 nan 0.000 0.407 630 N N 4.240 122.958 118.700 0.031 0.000 2.425 630 N HA 0.471 5.211 4.740 -0.001 0.000 0.268 630 N C -1.303 174.216 175.510 0.015 0.000 0.991 630 N CA -0.095 52.928 53.050 -0.045 0.000 0.931 630 N CB 1.230 39.667 38.487 -0.082 0.000 1.130 630 N HN 0.631 nan 8.380 nan 0.000 0.493 631 Y N -1.295 118.961 120.300 -0.073 0.000 2.698 631 Y HA 0.561 5.110 4.550 -0.001 0.000 0.332 631 Y C -0.719 175.141 175.900 -0.066 0.000 1.119 631 Y CA -1.069 56.959 58.100 -0.121 0.000 1.109 631 Y CB 1.547 39.935 38.460 -0.121 0.000 1.308 631 Y HN 0.411 nan 8.280 nan 0.000 0.499 632 H N 1.351 120.398 119.070 -0.038 0.000 2.917 632 H HA 0.753 5.308 4.556 -0.001 0.000 0.279 632 H C -1.664 173.686 175.328 0.037 0.000 1.211 632 H CA -0.047 55.966 56.048 -0.058 0.000 1.534 632 H CB 0.605 30.307 29.762 -0.100 0.000 1.581 632 H HN 1.173 nan 8.280 nan 0.000 0.510 633 A N 3.744 126.560 122.820 -0.007 0.000 2.483 633 A HA 0.218 4.537 4.320 -0.001 0.000 0.294 633 A C -0.338 177.306 177.584 0.100 0.000 1.077 633 A CA -0.481 51.571 52.037 0.025 0.000 0.633 633 A CB 1.090 20.178 19.000 0.147 0.000 1.318 633 A HN 0.533 nan 8.150 nan 0.000 0.455 634 K N -0.592 119.854 120.400 0.077 0.000 2.240 634 K HA 0.156 4.475 4.320 -0.001 0.000 0.202 634 K C -0.637 175.992 176.600 0.048 0.000 1.053 634 K CA 0.782 57.109 56.287 0.067 0.000 0.973 634 K CB 0.167 32.696 32.500 0.048 0.000 0.924 634 K HN 0.709 nan 8.250 nan 0.000 0.477 635 D N 0.616 121.032 120.400 0.027 0.000 2.342 635 D HA 0.309 4.948 4.640 -0.001 0.000 0.243 635 D C -1.141 175.019 176.300 -0.232 0.000 1.019 635 D CA -0.472 53.449 54.000 -0.132 0.000 0.864 635 D CB 2.578 43.319 40.800 -0.098 0.000 1.315 635 D HN -0.144 nan 8.370 nan 0.000 0.468 636 V N 1.693 121.293 119.914 -0.524 0.000 2.709 636 V HA 0.429 4.548 4.120 -0.001 0.000 0.308 636 V C -1.237 174.469 176.094 -0.646 0.000 1.062 636 V CA -0.751 61.245 62.300 -0.507 0.000 0.901 636 V CB 1.488 32.958 31.823 -0.588 0.000 1.003 636 V HN 0.440 nan 8.190 nan 0.000 0.425 637 Y N 3.540 123.758 120.300 -0.136 0.000 2.499 637 Y HA 0.702 5.251 4.550 -0.001 0.000 0.347 637 Y C -0.199 175.722 175.900 0.035 0.000 0.987 637 Y CA -0.736 57.345 58.100 -0.033 0.000 1.044 637 Y CB 2.241 40.667 38.460 -0.056 0.000 1.245 637 Y HN 0.555 nan 8.280 nan 0.000 0.461 638 I N 2.447 123.126 120.570 0.180 0.000 2.433 638 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 638 I C -1.396 174.712 176.117 -0.014 0.000 1.001 638 I CA -0.956 60.328 61.300 -0.026 0.000 1.119 638 I CB 1.051 38.968 38.000 -0.137 0.000 1.289 638 I HN 0.395 nan 8.210 nan 0.000 0.438 639 V N 8.231 128.091 119.914 -0.090 0.000 2.348 639 V HA 0.397 4.517 4.120 -0.001 0.000 0.270 639 V C -0.172 175.916 176.094 -0.009 0.000 1.037 639 V CA -0.215 62.060 62.300 -0.041 0.000 0.872 639 V CB 1.206 32.987 31.823 -0.071 0.000 1.002 639 V HN 0.510 nan 8.190 nan 0.000 0.464 640 V N 4.616 124.545 119.914 0.024 0.000 3.049 640 V HA 1.018 5.138 4.120 -0.001 0.000 0.309 640 V C 0.060 176.145 176.094 -0.015 0.000 1.148 640 V CA 0.221 62.522 62.300 0.002 0.000 0.990 640 V CB 2.511 34.255 31.823 -0.133 0.000 1.039 640 V HN 0.881 nan 8.190 nan 0.000 0.430 641 G N 1.471 110.275 108.800 0.007 0.000 2.658 641 G HA2 0.877 4.837 3.960 -0.001 0.000 0.292 641 G HA3 0.877 4.837 3.960 -0.001 0.000 0.292 641 G C -0.039 174.819 174.900 -0.070 0.000 1.320 641 G CA -0.154 44.917 45.100 -0.049 0.000 0.933 641 G HN 2.066 nan 8.290 nan 0.000 0.476 642 G N -1.412 107.349 108.800 -0.064 0.000 2.549 642 G HA2 0.360 4.319 3.960 -0.001 0.000 0.404 642 G HA3 0.360 4.319 3.960 -0.001 0.000 0.404 642 G C -0.478 174.380 174.900 -0.070 0.000 1.292 642 G CA -0.093 44.968 45.100 -0.064 0.000 0.935 642 G HN 1.291 nan 8.290 nan 0.000 0.512 643 T N 0.596 115.109 114.554 -0.068 0.000 2.824 643 T HA 0.898 5.247 4.350 -0.001 0.000 0.282 643 T C 0.725 175.378 174.700 -0.078 0.000 0.993 643 T CA 0.880 62.940 62.100 -0.066 0.000 0.967 643 T CB 1.384 70.223 68.868 -0.048 0.000 0.960 643 T HN 2.335 nan 8.240 nan 0.000 0.441 644 G N 1.706 110.456 108.800 -0.084 0.000 2.404 644 G HA2 0.494 4.453 3.960 -0.001 0.000 0.253 644 G HA3 0.494 4.453 3.960 -0.001 0.000 0.253 644 G C -0.973 173.873 174.900 -0.091 0.000 1.253 644 G CA -0.100 44.949 45.100 -0.085 0.000 0.917 644 G HN 1.010 nan 8.290 nan 0.000 0.480 645 T N -2.065 112.435 114.554 -0.091 0.000 2.900 645 T HA 0.694 5.044 4.350 -0.001 0.000 0.295 645 T C -1.483 173.165 174.700 -0.087 0.000 1.044 645 T CA -0.606 61.443 62.100 -0.085 0.000 0.995 645 T CB 2.111 70.944 68.868 -0.058 0.000 1.072 645 T HN 1.253 nan 8.240 nan 0.000 0.473 646 L N 2.193 123.365 121.223 -0.086 0.000 2.325 646 L HA 0.662 5.001 4.340 -0.001 0.000 0.281 646 L C -0.320 176.536 176.870 -0.024 0.000 1.004 646 L CA -0.053 54.748 54.840 -0.064 0.000 0.823 646 L CB 1.952 43.954 42.059 -0.096 0.000 1.236 646 L HN 0.967 nan 8.230 nan 0.000 0.415 647 T N 4.461 119.017 114.554 0.003 0.000 2.758 647 T HA 0.519 4.868 4.350 -0.001 0.000 0.285 647 T C -0.463 174.267 174.700 0.049 0.000 0.981 647 T CA -0.343 61.770 62.100 0.022 0.000 0.965 647 T CB 1.096 69.978 68.868 0.024 0.000 0.927 647 T HN 0.300 nan 8.240 nan 0.000 0.448 648 V N 5.069 125.011 119.914 0.046 0.000 2.370 648 V HA 0.415 4.534 4.120 -0.001 0.000 0.279 648 V C 0.394 176.525 176.094 0.061 0.000 1.029 648 V CA -0.574 61.764 62.300 0.062 0.000 0.870 648 V CB 1.177 33.029 31.823 0.048 0.000 0.984 648 V HN 0.678 nan 8.190 nan 0.000 0.451 655 A N 1.068 123.902 122.820 0.024 0.000 2.520 655 A HA 0.799 5.119 4.320 -0.001 0.000 0.298 655 A C -0.688 176.904 177.584 0.014 0.000 1.051 655 A CA -0.520 51.527 52.037 0.017 0.000 0.690 655 A CB 1.902 20.913 19.000 0.018 0.000 1.281 655 A HN 0.367 nan 8.150 nan 0.000 0.402 656 T N 2.132 116.690 114.554 0.006 0.000 2.855 656 T HA 0.659 5.008 4.350 -0.001 0.000 0.281 656 T C -0.638 174.057 174.700 -0.008 0.000 1.007 656 T CA -0.246 61.852 62.100 -0.003 0.000 1.009 656 T CB 0.775 69.638 68.868 -0.007 0.000 0.983 656 T HN 0.462 nan 8.240 nan 0.000 0.455 657 L N 4.922 126.131 121.223 -0.023 0.000 2.376 657 L HA 0.438 4.777 4.340 -0.001 0.000 0.275 657 L C -2.285 174.544 176.870 -0.068 0.000 0.987 657 L CA -2.349 52.471 54.840 -0.034 0.000 0.828 657 L CB 2.376 44.414 42.059 -0.035 0.000 1.249 657 L HN 0.362 nan 8.230 nan 0.000 0.409 658 P HA 0.217 nan 4.420 nan 0.000 0.276 658 P C -1.047 176.191 177.300 -0.104 0.000 1.230 658 P CA -0.181 62.882 63.100 -0.062 0.000 0.776 658 P CB 1.526 33.209 31.700 -0.029 0.000 0.888 659 I N 2.715 123.202 120.570 -0.137 0.000 2.436 659 I HA 0.443 4.612 4.170 -0.001 0.000 0.289 659 I C 0.580 176.643 176.117 -0.091 0.000 1.010 659 I CA -0.310 60.874 61.300 -0.194 0.000 1.098 659 I CB 1.322 39.149 38.000 -0.288 0.000 1.266 659 I HN 0.564 nan 8.210 nan 0.000 0.434 660 S N 3.272 118.952 115.700 -0.033 0.000 2.611 660 S HA 0.865 5.334 4.470 -0.001 0.000 0.270 660 S C -0.346 174.260 174.600 0.010 0.000 1.131 660 S CA -0.065 58.125 58.200 -0.018 0.000 0.826 660 S CB 1.649 64.838 63.200 -0.018 0.000 1.095 660 S HN 1.723 nan 8.310 nan 0.000 0.461 661 G N 0.916 109.712 108.800 -0.007 0.000 2.615 661 G HA2 0.047 4.006 3.960 -0.001 0.000 0.218 661 G HA3 0.047 4.006 3.960 -0.001 0.000 0.218 661 G C -3.120 171.769 174.900 -0.018 0.000 1.339 661 G CA -0.381 44.714 45.100 -0.008 0.000 0.884 661 G HN 0.939 nan 8.290 nan 0.000 0.559 662 P HA 0.389 nan 4.420 nan 0.000 0.268 662 P C -2.237 175.019 177.300 -0.074 0.000 1.204 662 P CA -0.555 62.531 63.100 -0.023 0.000 0.768 662 P CB 0.321 32.013 31.700 -0.014 0.000 0.842 663 P HA 0.155 nan 4.420 nan 0.000 0.268 663 P C -0.119 176.928 177.300 -0.421 0.000 1.204 663 P CA 0.455 63.195 63.100 -0.601 0.000 0.768 663 P CB 0.575 31.349 31.700 -1.544 0.000 0.842 664 T N 0.214 114.647 114.554 -0.202 0.000 2.658 664 T HA 0.414 4.763 4.350 -0.001 0.000 0.306 664 T C -1.155 173.486 174.700 -0.098 0.000 1.544 664 T CA -0.506 61.554 62.100 -0.067 0.000 0.991 664 T CB 0.136 69.040 68.868 0.060 0.000 1.774 664 T HN 0.350 nan 8.240 nan 0.000 0.479 665 T N 1.246 115.736 114.554 -0.107 0.000 2.884 665 T HA 0.522 4.872 4.350 -0.001 0.000 0.298 665 T C -0.597 173.988 174.700 -0.191 0.000 0.998 665 T CA -0.370 61.690 62.100 -0.066 0.000 1.124 665 T CB 0.119 68.948 68.868 -0.065 0.000 0.931 665 T HN 0.565 nan 8.240 nan 0.000 0.531 666 H N 2.005 121.134 119.070 0.098 0.000 2.823 666 H HA 0.275 4.830 4.556 -0.001 0.000 0.332 666 H C -0.363 175.042 175.328 0.128 0.000 0.980 666 H CA -0.600 55.502 56.048 0.090 0.000 1.286 666 H CB 1.810 31.586 29.762 0.023 0.000 1.541 666 H HN 0.763 nan 8.280 nan 0.000 0.521 667 Q N 2.534 122.466 119.800 0.219 0.000 2.297 667 Q HA 0.137 4.477 4.340 -0.001 0.000 0.267 667 Q C 0.678 176.655 176.000 -0.038 0.000 1.006 667 Q CA -0.176 55.623 55.803 -0.007 0.000 0.896 667 Q CB 0.800 29.512 28.738 -0.042 0.000 1.186 667 Q HN 0.603 nan 8.270 nan 0.000 0.392 668 V N 1.323 121.168 119.914 -0.114 0.000 3.635 668 V HA 0.325 4.444 4.120 -0.001 0.000 0.266 668 V C 0.156 176.194 176.094 -0.092 0.000 1.316 668 V CA -0.180 62.092 62.300 -0.047 0.000 1.060 668 V CB 0.888 32.729 31.823 0.030 0.000 0.820 668 V HN 0.406 nan 8.190 nan 0.000 0.447 669 V N 0.973 120.770 119.914 -0.195 0.000 2.668 669 V HA 0.860 4.980 4.120 -0.001 0.000 0.304 669 V C -0.292 175.691 176.094 -0.186 0.000 1.071 669 V CA 0.001 62.206 62.300 -0.157 0.000 0.894 669 V CB 1.555 33.275 31.823 -0.172 0.000 1.008 669 V HN 0.428 nan 8.190 nan 0.000 0.425 670 A N 3.483 126.248 122.820 -0.091 0.000 2.664 670 A HA 0.796 5.116 4.320 -0.001 0.000 0.338 670 A C 0.442 178.016 177.584 -0.016 0.000 1.280 670 A CA 0.078 52.077 52.037 -0.062 0.000 0.809 670 A CB 0.441 19.420 19.000 -0.035 0.000 1.114 670 A HN 1.057 nan 8.150 nan 0.000 0.479 671 G N -0.840 107.958 108.800 -0.003 0.000 2.621 671 G HA2 0.358 4.317 3.960 -0.001 0.000 0.271 671 G HA3 0.358 4.317 3.960 -0.001 0.000 0.271 671 G C 0.371 175.285 174.900 0.023 0.000 1.236 671 G CA -0.046 45.068 45.100 0.024 0.000 0.958 671 G HN 0.506 nan 8.290 nan 0.000 0.512 672 Y N -0.670 119.644 120.300 0.023 0.000 2.524 672 Y HA 0.253 4.803 4.550 -0.001 0.000 0.270 672 Y C 1.532 177.443 175.900 0.018 0.000 1.094 672 Y CA 0.571 58.683 58.100 0.019 0.000 1.276 672 Y CB -0.065 38.404 38.460 0.015 0.000 1.130 672 Y HN 0.759 nan 8.280 nan 0.000 0.536 673 R N -0.635 119.874 120.500 0.015 0.000 2.734 673 R HA 0.556 4.895 4.340 -0.001 0.000 0.271 673 R C -1.766 174.528 176.300 -0.009 0.000 1.021 673 R CA -1.008 55.096 56.100 0.006 0.000 0.893 673 R CB 1.147 31.448 30.300 0.002 0.000 1.244 673 R HN 0.156 nan 8.270 nan 0.000 0.464 674 L N 1.535 122.738 121.223 -0.034 0.000 2.369 674 L HA 0.619 4.958 4.340 -0.001 0.000 0.279 674 L C -0.839 175.932 176.870 -0.165 0.000 1.108 674 L CA 0.532 55.307 54.840 -0.109 0.000 0.852 674 L CB 0.734 42.716 42.059 -0.128 0.000 1.169 674 L HN 0.890 nan 8.230 nan 0.000 0.452 675 A N 2.955 125.657 122.820 -0.197 0.000 2.599 675 A HA 0.711 5.030 4.320 -0.001 0.000 0.290 675 A C -0.771 176.712 177.584 -0.168 0.000 1.101 675 A CA -0.677 51.271 52.037 -0.150 0.000 0.674 675 A CB 1.158 20.116 19.000 -0.070 0.000 1.277 675 A HN 0.483 nan 8.150 nan 0.000 0.419 676 S N 1.245 116.912 115.700 -0.055 0.000 2.499 676 S HA 0.536 5.006 4.470 -0.001 0.000 0.275 676 S C -0.279 174.142 174.600 -0.299 0.000 1.257 676 S CA -0.242 57.884 58.200 -0.123 0.000 1.050 676 S CB 0.314 63.497 63.200 -0.028 0.000 0.937 676 S HN 0.559 nan 8.310 nan 0.000 0.490 677 E N 0.906 120.730 120.200 -0.626 0.000 2.460 677 E HA 0.517 4.866 4.350 -0.001 0.000 0.277 677 E C -0.984 175.224 176.600 -0.653 0.000 1.010 677 E CA -0.636 55.388 56.400 -0.626 0.000 0.838 677 E CB 2.174 31.494 29.700 -0.632 0.000 1.448 677 E HN 0.477 nan 8.360 nan 0.000 0.462 678 T N 0.913 115.281 114.554 -0.310 0.000 2.907 678 T HA 0.670 5.019 4.350 -0.001 0.000 0.292 678 T C -0.942 173.787 174.700 0.049 0.000 1.043 678 T CA -0.605 61.421 62.100 -0.123 0.000 1.003 678 T CB 1.358 70.172 68.868 -0.089 0.000 1.084 678 T HN 0.343 nan 8.240 nan 0.000 0.483 679 L N 1.134 122.421 121.223 0.107 0.000 2.465 679 L HA 0.798 5.137 4.340 -0.001 0.000 0.257 679 L C -1.452 175.466 176.870 0.079 0.000 0.988 679 L CA -0.483 54.428 54.840 0.118 0.000 0.827 679 L CB 2.340 44.485 42.059 0.143 0.000 1.397 679 L HN 0.762 nan 8.230 nan 0.000 0.410 680 E N 2.429 122.693 120.200 0.107 0.000 2.272 680 E HA 0.697 5.046 4.350 -0.001 0.000 0.269 680 E C -1.806 174.905 176.600 0.184 0.000 0.877 680 E CA -0.870 55.626 56.400 0.160 0.000 0.755 680 E CB 2.254 32.058 29.700 0.172 0.000 1.192 680 E HN 0.713 nan 8.360 nan 0.000 0.422 681 V N 1.323 121.387 119.914 0.249 0.000 2.735 681 V HA 0.695 4.815 4.120 -0.001 0.000 0.310 681 V C -0.823 175.406 176.094 0.224 0.000 1.061 681 V CA -0.959 61.473 62.300 0.219 0.000 0.913 681 V CB 1.763 33.740 31.823 0.257 0.000 1.005 681 V HN 0.681 nan 8.190 nan 0.000 0.428 682 R N 3.776 124.363 120.500 0.146 0.000 2.310 682 R HA 0.523 4.862 4.340 -0.001 0.000 0.316 682 R C -2.896 173.427 176.300 0.037 0.000 1.004 682 R CA -1.550 54.617 56.100 0.112 0.000 0.900 682 R CB 1.962 32.309 30.300 0.079 0.000 1.152 682 R HN 0.557 nan 8.270 nan 0.000 0.513 683 P HA 0.064 nan 4.420 nan 0.000 0.292 683 P C -0.322 176.894 177.300 -0.139 0.000 1.287 683 P CA -0.515 62.541 63.100 -0.072 0.000 0.800 683 P CB 1.462 33.121 31.700 -0.069 0.000 0.945 684 S N 2.640 118.266 115.700 -0.125 0.000 2.573 684 S HA 0.082 4.551 4.470 -0.001 0.000 0.277 684 S C 0.328 174.824 174.600 -0.174 0.000 1.346 684 S CA -0.701 57.420 58.200 -0.131 0.000 1.034 684 S CB 0.277 63.416 63.200 -0.101 0.000 0.879 684 S HN 0.413 nan 8.310 nan 0.000 0.528 685 K N 0.785 121.081 120.400 -0.173 0.000 2.530 685 K HA 0.220 4.539 4.320 -0.001 0.000 0.280 685 K C 1.405 177.909 176.600 -0.159 0.000 1.004 685 K CA 1.114 57.287 56.287 -0.189 0.000 1.071 685 K CB -0.707 31.704 32.500 -0.148 0.000 0.876 685 K HN 1.165 nan 8.250 nan 0.000 0.487 686 G N 3.193 111.890 108.800 -0.172 0.000 2.254 686 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.225 686 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.225 686 G C 0.075 174.892 174.900 -0.138 0.000 1.003 686 G CA -0.029 44.992 45.100 -0.132 0.000 0.622 686 G HN 0.527 nan 8.290 nan 0.000 0.507 687 L N 1.284 122.409 121.223 -0.163 0.000 2.416 687 L HA 0.427 4.767 4.340 -0.001 0.000 0.272 687 L C 0.765 177.521 176.870 -0.190 0.000 1.161 687 L CA -0.040 54.701 54.840 -0.164 0.000 0.845 687 L CB 1.286 43.245 42.059 -0.167 0.000 1.119 687 L HN 0.386 nan 8.230 nan 0.000 0.464 688 Q N 2.662 122.326 119.800 -0.226 0.000 2.325 688 Q HA 0.399 4.738 4.340 -0.001 0.000 0.262 688 Q C -1.351 174.318 176.000 -0.551 0.000 0.968 688 Q CA -0.625 54.952 55.803 -0.377 0.000 0.877 688 Q CB 1.791 30.260 28.738 -0.448 0.000 1.253 688 Q HN 0.444 nan 8.270 nan 0.000 0.448 689 V N 6.045 125.617 119.914 -0.570 0.000 2.407 689 V HA 0.187 4.306 4.120 -0.001 0.000 0.278 689 V C -0.003 175.617 176.094 -0.790 0.000 1.037 689 V CA 0.022 61.895 62.300 -0.711 0.000 0.900 689 V CB 0.755 31.989 31.823 -0.983 0.000 0.983 689 V HN 0.856 nan 8.190 nan 0.000 0.459 690 F N 1.846 121.555 119.950 -0.402 0.000 2.437 690 F HA 0.221 4.748 4.527 -0.001 0.000 0.288 690 F C 1.267 177.075 175.800 0.013 0.000 1.085 690 F CA 0.760 58.623 58.000 -0.229 0.000 1.430 690 F CB 0.424 39.095 39.000 -0.548 0.000 1.120 690 F HN 0.660 nan 8.300 nan 0.000 0.556 691 S N -1.805 113.931 115.700 0.060 0.000 2.656 691 S HA 0.475 4.944 4.470 -0.001 0.000 0.265 691 S C -1.490 173.057 174.600 -0.088 0.000 1.110 691 S CA -1.069 57.241 58.200 0.182 0.000 0.821 691 S CB 1.049 64.364 63.200 0.191 0.000 1.099 691 S HN -0.129 nan 8.310 nan 0.000 0.471 692 F N 1.553 121.540 119.950 0.061 0.000 2.495 692 F HA 0.784 5.310 4.527 -0.001 0.000 0.327 692 F C 0.780 176.327 175.800 -0.422 0.000 1.103 692 F CA 0.159 58.059 58.000 -0.166 0.000 0.949 692 F CB 2.486 41.422 39.000 -0.106 0.000 1.142 692 F HN 0.990 nan 8.300 nan 0.000 0.457 693 T N -0.502 113.836 114.554 -0.361 0.000 2.887 693 T HA 0.788 5.137 4.350 -0.001 0.000 0.292 693 T C -1.315 173.004 174.700 -0.635 0.000 1.087 693 T CA -0.787 61.072 62.100 -0.402 0.000 1.009 693 T CB 1.996 70.818 68.868 -0.077 0.000 1.203 693 T HN 0.340 nan 8.240 nan 0.000 0.518 694 Y N -1.276 119.156 120.300 0.219 0.000 2.665 694 Y HA 0.820 5.370 4.550 -0.001 0.000 0.336 694 Y C 0.659 176.720 175.900 0.268 0.000 1.085 694 Y CA -0.938 57.297 58.100 0.226 0.000 1.096 694 Y CB 2.154 40.680 38.460 0.109 0.000 1.301 694 Y HN 1.197 nan 8.280 nan 0.000 0.493 695 G N 0.000 109.054 108.800 0.423 0.000 5.446 695 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 695 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 695 G CA 0.000 45.293 45.100 0.322 0.000 0.502 695 G HN 0.000 nan 8.290 nan 0.000 0.925