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 3fg3_1_A DATA FIRST_RESID 372 DATA SEQUENCE HHAIYNVEVE TGDREHAGTD ATITIRITGA KGRTDYLKLD KGSXXXFEAG DATA SEQUENCE SKEQYTVQGF DVGDIQLIEL HSDGGGYWSG DPDWFVNRVI IISSTQDRVY DATA SEQUENCE SFPCFRWVIK DMVLFPGEAT LPFNEVPAIV SEQRQKELEQ RKLTYQWDYV DATA SEQUENCE SDDMPGNIKA KTHDDLPRDV QFTDEKSRSY QESRKAALVN LGIGSLFTMF DATA SEQUENCE ENWDSYDDYH ILYRNWILGG TPNMADRWHE DRWFGYQFLN GANPVILTRC DATA SEQUENCE DALPSNFPVT NEHVNASLDR GKNLDEEIKD GHIYIVDFKV LVGAKSYGGP DATA SEQUENCE VLEDIGYKVP XXXXXDEADI RYCAAPLALF YVNKLGHLMP IAIQINQEPG DATA SEQUENCE PENPIWTPHE ENEHDWMMAK FWLGVAESNF HQLNTHLLRT HLTTESFALS DATA SEQUENCE TWRNLASAHP IFKLLQPHIY GVLAIDTIGR KELWGSGGIV DQSLSLGGGG DATA SEQUENCE HVTFMEKCFK EVNLQDYHLP NALKKRGVDD PSKLPGFYYR DDGLALWEAI DATA SEQUENCE ETFIGEIIAI FYKNDDDVKR DNEIQSWIYD VHKNGWRVNP GHQDHGVPAS DATA SEQUENCE FESREQLKEV LTSLVFTFSC QHAAVNFSQK DHYGFTPNAP AILRHPPPKK DATA SEQUENCE KGEATLQSIL STLPSKSQAA KAIATVYILT KFSEDERYLG NYSATAWEDK DATA SEQUENCE DALDAINRFQ DKLEDISKKI KQRNENLEVP YIYLLPERIP NGTAI 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 372 H HA 0.000 nan 4.556 nan 0.000 0.296 372 H C 0.000 175.408 175.328 0.133 0.000 0.993 372 H CA 0.000 56.065 56.048 0.028 0.000 1.023 372 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 373 H N -1.789 117.239 119.070 -0.070 0.000 2.901 373 H HA 0.583 5.137 4.556 -0.004 0.000 0.267 373 H C -1.440 173.804 175.328 -0.140 0.000 1.434 373 H CA -0.406 55.601 56.048 -0.069 0.000 1.215 373 H CB 1.609 31.367 29.762 -0.007 0.000 1.825 373 H HN 0.951 nan 8.280 nan 0.000 0.470 374 A N 1.479 124.201 122.820 -0.163 0.000 2.413 374 A HA 0.682 5.000 4.320 -0.004 0.000 0.307 374 A C -1.037 176.283 177.584 -0.440 0.000 1.087 374 A CA -0.570 51.247 52.037 -0.367 0.000 0.750 374 A CB 1.220 19.857 19.000 -0.605 0.000 1.296 374 A HN 0.430 nan 8.150 nan 0.000 0.423 375 I N 1.199 121.533 120.570 -0.394 0.000 2.359 375 I HA 0.327 4.495 4.170 -0.004 0.000 0.294 375 I C -1.307 174.567 176.117 -0.406 0.000 0.987 375 I CA -0.253 60.883 61.300 -0.273 0.000 1.225 375 I CB 1.065 39.009 38.000 -0.094 0.000 1.366 375 I HN 0.601 nan 8.210 nan 0.000 0.466 376 Y N 4.735 125.055 120.300 0.033 0.000 2.328 376 Y HA 0.339 4.886 4.550 -0.004 0.000 0.337 376 Y C 0.168 176.113 175.900 0.075 0.000 0.966 376 Y CA -0.945 57.183 58.100 0.047 0.000 1.136 376 Y CB 0.976 39.450 38.460 0.023 0.000 1.170 376 Y HN 0.458 nan 8.280 nan 0.000 0.470 377 N N 3.137 121.963 118.700 0.210 0.000 2.422 377 N HA 0.301 5.038 4.740 -0.004 0.000 0.264 377 N C -1.140 174.499 175.510 0.216 0.000 1.063 377 N CA -0.157 53.003 53.050 0.182 0.000 0.959 377 N CB 1.947 40.512 38.487 0.131 0.000 1.087 377 N HN 0.276 nan 8.380 nan 0.000 0.483 378 V N 1.876 121.928 119.914 0.231 0.000 2.409 378 V HA 0.283 4.400 4.120 -0.004 0.000 0.291 378 V C 0.164 176.423 176.094 0.275 0.000 1.020 378 V CA -0.761 61.681 62.300 0.237 0.000 0.848 378 V CB 1.839 33.797 31.823 0.224 0.000 0.990 378 V HN 0.603 nan 8.190 nan 0.000 0.430 379 E N 4.005 124.342 120.200 0.229 0.000 2.187 379 E HA 0.665 5.013 4.350 -0.004 0.000 0.268 379 E C -1.746 174.989 176.600 0.225 0.000 0.896 379 E CA -0.521 56.016 56.400 0.228 0.000 0.766 379 E CB 2.136 31.933 29.700 0.161 0.000 1.142 379 E HN 0.466 nan 8.360 nan 0.000 0.408 380 V N 4.376 124.472 119.914 0.303 0.000 2.409 380 V HA 0.260 4.378 4.120 -0.004 0.000 0.291 380 V C -0.538 175.678 176.094 0.204 0.000 1.020 380 V CA -0.751 61.692 62.300 0.238 0.000 0.848 380 V CB 1.572 33.621 31.823 0.376 0.000 0.990 380 V HN 0.741 nan 8.190 nan 0.000 0.430 381 E N 2.683 122.912 120.200 0.048 0.000 2.081 381 E HA 0.370 4.718 4.350 -0.004 0.000 0.281 381 E C -0.435 176.128 176.600 -0.062 0.000 0.986 381 E CA -0.301 56.112 56.400 0.023 0.000 0.796 381 E CB 1.265 30.952 29.700 -0.022 0.000 1.085 381 E HN 0.639 nan 8.360 nan 0.000 0.398 382 T N 1.953 116.547 114.554 0.067 0.000 2.856 382 T HA 0.292 4.640 4.350 -0.004 0.000 0.292 382 T C 0.601 175.323 174.700 0.036 0.000 0.980 382 T CA -0.659 61.468 62.100 0.045 0.000 1.091 382 T CB 1.250 70.315 68.868 0.328 0.000 0.936 382 T HN 0.553 nan 8.240 nan 0.000 0.503 383 G N 1.543 110.365 108.800 0.036 0.000 2.559 383 G HA2 0.076 4.034 3.960 -0.004 0.000 0.235 383 G HA3 0.076 4.034 3.960 -0.004 0.000 0.235 383 G C 0.216 175.116 174.900 0.001 0.000 1.266 383 G CA -0.464 44.666 45.100 0.050 0.000 0.847 383 G HN 0.775 nan 8.290 nan 0.000 0.583 384 D N -0.914 119.471 120.400 -0.024 0.000 2.355 384 D HA 0.015 4.652 4.640 -0.004 0.000 0.218 384 D C 1.554 177.831 176.300 -0.039 0.000 1.004 384 D CA 0.146 54.141 54.000 -0.009 0.000 0.880 384 D CB 0.207 41.007 40.800 -0.001 0.000 0.911 384 D HN 0.548 nan 8.370 nan 0.000 0.528 385 R N 1.161 121.590 120.500 -0.118 0.000 2.694 385 R HA 0.164 4.502 4.340 -0.004 0.000 0.268 385 R C -0.175 176.128 176.300 0.004 0.000 1.061 385 R CA -0.282 55.760 56.100 -0.096 0.000 1.133 385 R CB 0.480 30.658 30.300 -0.203 0.000 1.020 385 R HN -0.002 nan 8.270 nan 0.000 0.475 386 E N 1.708 121.913 120.200 0.008 0.000 2.608 386 E HA -0.148 4.199 4.350 -0.004 0.000 0.259 386 E C -0.361 176.304 176.600 0.108 0.000 0.951 386 E CA 0.712 57.085 56.400 -0.045 0.000 0.945 386 E CB 0.062 29.678 29.700 -0.139 0.000 0.916 386 E HN 0.668 nan 8.360 nan 0.000 0.477 387 H N 0.039 119.246 119.070 0.227 0.000 3.415 387 H HA -0.238 4.316 4.556 -0.003 0.000 0.213 387 H C 1.155 176.775 175.328 0.486 0.000 1.091 387 H CA 0.725 56.958 56.048 0.308 0.000 1.182 387 H CB -1.731 28.190 29.762 0.265 0.000 1.160 387 H HN 0.603 nan 8.280 nan 0.000 0.319 388 A N 0.830 123.918 122.820 0.446 0.000 1.972 388 A HA 0.114 4.432 4.320 -0.004 0.000 0.219 388 A C 2.041 179.889 177.584 0.440 0.000 1.169 388 A CA 1.471 53.693 52.037 0.308 0.000 0.635 388 A CB -0.516 18.544 19.000 0.100 0.000 0.810 388 A HN 0.546 nan 8.150 nan 0.000 0.446 389 G N -1.962 107.071 108.800 0.388 0.000 2.651 389 G HA2 0.440 4.398 3.960 -0.004 0.000 0.260 389 G HA3 0.440 4.398 3.960 -0.004 0.000 0.260 389 G C -0.221 174.851 174.900 0.286 0.000 1.216 389 G CA 0.678 45.990 45.100 0.353 0.000 0.913 389 G HN 0.483 nan 8.290 nan 0.000 0.535 390 T N -1.785 112.830 114.554 0.100 0.000 2.885 390 T HA 0.385 4.732 4.350 -0.004 0.000 0.322 390 T C -0.838 173.853 174.700 -0.014 0.000 1.387 390 T CA -0.100 61.999 62.100 -0.003 0.000 1.041 390 T CB 1.801 70.541 68.868 -0.213 0.000 1.287 390 T HN 0.577 nan 8.240 nan 0.000 0.491 391 D N 1.509 121.911 120.400 0.003 0.000 2.462 391 D HA 0.386 5.024 4.640 -0.004 0.000 0.221 391 D C 0.755 177.042 176.300 -0.021 0.000 1.173 391 D CA -0.251 53.750 54.000 0.001 0.000 0.831 391 D CB 0.004 40.826 40.800 0.036 0.000 1.001 391 D HN 0.655 nan 8.370 nan 0.000 0.499 392 A N 0.267 123.048 122.820 -0.065 0.000 2.466 392 A HA 0.423 4.740 4.320 -0.004 0.000 0.238 392 A C 0.573 178.105 177.584 -0.087 0.000 1.074 392 A CA -0.060 51.931 52.037 -0.076 0.000 0.774 392 A CB -0.008 18.929 19.000 -0.105 0.000 1.015 392 A HN 0.189 nan 8.150 nan 0.000 0.498 393 T N 2.904 117.423 114.554 -0.059 0.000 2.814 393 T HA 0.395 4.742 4.350 -0.004 0.000 0.297 393 T C 0.058 174.718 174.700 -0.067 0.000 0.956 393 T CA 0.226 62.300 62.100 -0.044 0.000 1.123 393 T CB -0.067 68.795 68.868 -0.011 0.000 0.902 393 T HN 0.338 nan 8.240 nan 0.000 0.528 394 I N 4.159 124.691 120.570 -0.063 0.000 2.441 394 I HA 0.446 4.614 4.170 -0.004 0.000 0.295 394 I C 0.854 176.979 176.117 0.015 0.000 0.994 394 I CA -0.702 60.558 61.300 -0.067 0.000 1.144 394 I CB 1.455 39.336 38.000 -0.199 0.000 1.314 394 I HN 0.727 nan 8.210 nan 0.000 0.445 395 T N 4.023 118.634 114.554 0.095 0.000 2.907 395 T HA 0.814 5.162 4.350 -0.004 0.000 0.290 395 T C -0.528 174.310 174.700 0.231 0.000 1.066 395 T CA -0.810 61.384 62.100 0.158 0.000 1.012 395 T CB 2.671 71.674 68.868 0.223 0.000 1.184 395 T HN 0.489 nan 8.240 nan 0.000 0.522 396 I N 0.283 120.953 120.570 0.167 0.000 2.607 396 I HA 0.611 4.779 4.170 -0.004 0.000 0.290 396 I C -0.964 175.045 176.117 -0.179 0.000 1.129 396 I CA -1.069 60.247 61.300 0.027 0.000 1.042 396 I CB 1.966 39.919 38.000 -0.078 0.000 1.242 396 I HN 0.782 nan 8.210 nan 0.000 0.421 397 R N 7.726 127.965 120.500 -0.435 0.000 2.445 397 R HA 0.686 5.023 4.340 -0.004 0.000 0.308 397 R C -1.634 174.406 176.300 -0.433 0.000 0.961 397 R CA -0.539 55.178 56.100 -0.638 0.000 0.862 397 R CB 1.390 30.969 30.300 -1.202 0.000 1.144 397 R HN 0.643 nan 8.270 nan 0.000 0.447 398 I N 3.300 123.631 120.570 -0.399 0.000 2.378 398 I HA 0.293 4.461 4.170 -0.004 0.000 0.291 398 I C -0.356 175.614 176.117 -0.245 0.000 0.992 398 I CA -0.620 60.455 61.300 -0.375 0.000 1.154 398 I CB 2.277 39.915 38.000 -0.602 0.000 1.315 398 I HN 0.590 nan 8.210 nan 0.000 0.448 399 T N 4.180 118.635 114.554 -0.164 0.000 2.856 399 T HA 0.741 5.088 4.350 -0.004 0.000 0.283 399 T C 0.133 174.810 174.700 -0.038 0.000 1.008 399 T CA -0.593 61.462 62.100 -0.075 0.000 0.997 399 T CB 2.006 70.844 68.868 -0.051 0.000 0.992 399 T HN 0.873 nan 8.240 nan 0.000 0.454 400 G N 0.052 108.859 108.800 0.012 0.000 2.870 400 G HA2 0.608 4.565 3.960 -0.004 0.000 0.299 400 G HA3 0.608 4.565 3.960 -0.004 0.000 0.299 400 G C 0.839 175.769 174.900 0.049 0.000 1.324 400 G CA -0.092 45.019 45.100 0.019 0.000 0.808 400 G HN 0.705 nan 8.290 nan 0.000 0.535 401 A N -0.439 122.409 122.820 0.047 0.000 1.978 401 A HA 0.000 4.318 4.320 -0.004 0.000 0.220 401 A C 1.978 179.609 177.584 0.077 0.000 1.170 401 A CA 2.027 54.094 52.037 0.050 0.000 0.636 401 A CB -0.361 18.665 19.000 0.044 0.000 0.810 401 A HN 0.497 nan 8.150 nan 0.000 0.448 402 K N -1.476 118.991 120.400 0.112 0.000 2.400 402 K HA 0.339 4.657 4.320 -0.004 0.000 0.194 402 K C 0.881 177.688 176.600 0.346 0.000 1.033 402 K CA 0.442 56.844 56.287 0.192 0.000 1.021 402 K CB 0.228 32.808 32.500 0.133 0.000 0.808 402 K HN 0.572 nan 8.250 nan 0.000 0.505 403 G N 1.578 110.551 108.800 0.288 0.000 2.332 403 G HA2 0.003 3.961 3.960 -0.004 0.000 0.265 403 G HA3 0.003 3.961 3.960 -0.004 0.000 0.265 403 G C -1.775 173.217 174.900 0.153 0.000 1.329 403 G CA -0.994 44.216 45.100 0.183 0.000 0.949 403 G HN 0.199 nan 8.290 nan 0.000 0.476 404 R N -1.130 119.375 120.500 0.008 0.000 2.707 404 R HA 0.763 5.100 4.340 -0.004 0.000 0.272 404 R C 0.195 176.482 176.300 -0.022 0.000 1.011 404 R CA -0.050 56.053 56.100 0.005 0.000 0.893 404 R CB 1.331 31.579 30.300 -0.085 0.000 1.233 404 R HN 1.085 nan 8.270 nan 0.000 0.464 405 T N -1.327 113.205 114.554 -0.036 0.000 2.732 405 T HA 0.116 4.464 4.350 -0.004 0.000 0.287 405 T C 0.209 174.829 174.700 -0.133 0.000 0.993 405 T CA -0.414 61.658 62.100 -0.047 0.000 0.966 405 T CB 0.713 69.506 68.868 -0.125 0.000 1.047 405 T HN 0.590 nan 8.240 nan 0.000 0.527 406 D N -1.147 119.199 120.400 -0.090 0.000 2.398 406 D HA 0.156 4.794 4.640 -0.004 0.000 0.247 406 D C -0.644 175.567 176.300 -0.148 0.000 1.227 406 D CA -0.551 53.401 54.000 -0.081 0.000 0.980 406 D CB 0.097 40.902 40.800 0.008 0.000 1.106 406 D HN 0.563 nan 8.370 nan 0.000 0.493 407 Y N 0.175 120.441 120.300 -0.056 0.000 2.569 407 Y HA 0.145 4.692 4.550 -0.004 0.000 0.332 407 Y C 0.090 175.970 175.900 -0.034 0.000 1.120 407 Y CA 0.179 58.247 58.100 -0.053 0.000 1.416 407 Y CB 0.212 38.637 38.460 -0.058 0.000 1.210 407 Y HN 0.036 nan 8.280 nan 0.000 0.528 408 L N 3.980 125.248 121.223 0.076 0.000 2.317 408 L HA 0.426 4.764 4.340 -0.004 0.000 0.281 408 L C -0.057 176.849 176.870 0.061 0.000 1.024 408 L CA -1.203 53.669 54.840 0.055 0.000 0.810 408 L CB 1.241 43.309 42.059 0.014 0.000 1.240 408 L HN 0.246 nan 8.230 nan 0.000 0.427 409 K N 3.528 123.961 120.400 0.055 0.000 2.298 409 K HA 0.433 4.750 4.320 -0.004 0.000 0.280 409 K C -0.175 176.413 176.600 -0.021 0.000 1.032 409 K CA -0.328 55.977 56.287 0.030 0.000 0.958 409 K CB 0.806 33.329 32.500 0.038 0.000 0.978 409 K HN 0.452 nan 8.250 nan 0.000 0.472 410 L N 3.810 124.959 121.223 -0.123 0.000 2.417 410 L HA 0.321 4.659 4.340 -0.004 0.000 0.258 410 L C 0.243 176.960 176.870 -0.255 0.000 1.088 410 L CA -0.258 54.319 54.840 -0.439 0.000 0.975 410 L CB 0.365 42.000 42.059 -0.705 0.000 1.341 410 L HN 0.815 nan 8.230 nan 0.000 0.431 411 D N 1.105 121.503 120.400 -0.003 0.000 2.895 411 D HA 0.160 4.798 4.640 -0.004 0.000 0.350 411 D C -0.266 176.079 176.300 0.075 0.000 1.389 411 D CA -0.485 53.532 54.000 0.028 0.000 0.812 411 D CB 0.599 41.418 40.800 0.032 0.000 1.164 411 D HN 0.244 nan 8.370 nan 0.000 0.455 412 K N 0.523 121.010 120.400 0.146 0.000 2.687 412 K HA 0.589 4.906 4.320 -0.004 0.000 0.249 412 K C -0.110 176.488 176.600 -0.002 0.000 0.994 412 K CA -0.321 56.007 56.287 0.068 0.000 0.913 412 K CB 2.126 34.666 32.500 0.067 0.000 1.202 412 K HN 0.298 nan 8.250 nan 0.000 0.460 413 G N 0.982 109.742 108.800 -0.065 0.000 2.710 413 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.668 413 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.668 413 G C -0.702 174.085 174.900 -0.189 0.000 1.320 413 G CA -0.568 44.461 45.100 -0.119 0.000 0.860 413 G HN 0.466 nan 8.290 nan 0.000 0.538 419 E N 1.265 121.611 120.200 0.243 0.000 2.371 419 E HA 0.515 4.862 4.350 -0.004 0.000 0.257 419 E C 0.250 176.984 176.600 0.225 0.000 1.134 419 E CA -0.365 56.153 56.400 0.196 0.000 0.919 419 E CB 1.247 31.022 29.700 0.125 0.000 1.025 419 E HN 0.473 nan 8.360 nan 0.000 0.438 420 A N 0.417 123.346 122.820 0.183 0.000 2.546 420 A HA 0.352 4.670 4.320 -0.004 0.000 0.243 420 A C 1.254 178.909 177.584 0.118 0.000 1.063 420 A CA 0.892 53.019 52.037 0.150 0.000 0.757 420 A CB -0.547 18.518 19.000 0.107 0.000 0.991 420 A HN 0.782 nan 8.150 nan 0.000 0.503 421 G N 1.487 110.351 108.800 0.107 0.000 2.179 421 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.260 421 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.260 421 G C 0.588 175.551 174.900 0.106 0.000 0.977 421 G CA 0.925 46.077 45.100 0.086 0.000 0.641 421 G HN 2.175 nan 8.290 nan 0.000 0.533 422 S N -0.543 115.248 115.700 0.151 0.000 2.592 422 S HA 0.665 5.133 4.470 -0.004 0.000 0.271 422 S C -0.097 174.606 174.600 0.171 0.000 1.326 422 S CA -0.176 58.120 58.200 0.159 0.000 1.024 422 S CB 1.925 65.245 63.200 0.200 0.000 0.921 422 S HN 0.376 nan 8.310 nan 0.000 0.527 423 K N 1.695 122.179 120.400 0.140 0.000 2.507 423 K HA 0.351 4.668 4.320 -0.004 0.000 0.253 423 K C -0.966 175.716 176.600 0.137 0.000 0.969 423 K CA -0.491 55.881 56.287 0.141 0.000 0.908 423 K CB 1.061 33.618 32.500 0.096 0.000 1.127 423 K HN 0.595 nan 8.250 nan 0.000 0.437 424 E N 2.461 122.791 120.200 0.217 0.000 2.199 424 E HA 0.250 4.597 4.350 -0.004 0.000 0.269 424 E C -0.740 175.909 176.600 0.081 0.000 0.899 424 E CA -0.629 55.850 56.400 0.131 0.000 0.772 424 E CB 2.312 32.167 29.700 0.259 0.000 1.155 424 E HN 0.433 nan 8.360 nan 0.000 0.408 425 Q N 1.725 121.386 119.800 -0.232 0.000 2.312 425 Q HA 0.521 4.858 4.340 -0.004 0.000 0.263 425 Q C -1.098 174.523 176.000 -0.631 0.000 0.995 425 Q CA -0.632 55.044 55.803 -0.211 0.000 0.853 425 Q CB 1.657 30.324 28.738 -0.118 0.000 1.300 425 Q HN 0.428 nan 8.270 nan 0.000 0.448 426 Y N -0.383 119.967 120.300 0.084 0.000 2.553 426 Y HA 0.443 4.990 4.550 -0.004 0.000 0.347 426 Y C -0.339 175.611 175.900 0.084 0.000 1.019 426 Y CA -0.842 57.303 58.100 0.075 0.000 1.032 426 Y CB 2.627 41.145 38.460 0.096 0.000 1.284 426 Y HN 0.388 nan 8.280 nan 0.000 0.466 427 T N 3.038 117.713 114.554 0.201 0.000 2.864 427 T HA 0.594 4.942 4.350 -0.004 0.000 0.299 427 T C -0.996 173.804 174.700 0.167 0.000 1.011 427 T CA -0.689 61.505 62.100 0.156 0.000 0.975 427 T CB 0.433 69.356 68.868 0.092 0.000 0.962 427 T HN 0.547 nan 8.240 nan 0.000 0.448 428 V N 1.647 121.675 119.914 0.191 0.000 2.914 428 V HA 0.784 4.902 4.120 -0.004 0.000 0.314 428 V C -0.853 175.362 176.094 0.203 0.000 1.084 428 V CA -1.114 61.294 62.300 0.180 0.000 0.963 428 V CB 2.127 34.048 31.823 0.163 0.000 1.025 428 V HN 0.830 nan 8.190 nan 0.000 0.432 429 Q N 1.042 120.937 119.800 0.160 0.000 2.365 429 Q HA 0.817 5.155 4.340 -0.004 0.000 0.269 429 Q C -0.400 175.637 176.000 0.063 0.000 1.061 429 Q CA 0.005 55.880 55.803 0.120 0.000 0.816 429 Q CB 2.214 31.035 28.738 0.138 0.000 1.325 429 Q HN 1.459 nan 8.270 nan 0.000 0.446 430 G N 1.571 110.300 108.800 -0.119 0.000 2.488 430 G HA2 0.225 4.183 3.960 -0.004 0.000 0.301 430 G HA3 0.225 4.183 3.960 -0.004 0.000 0.301 430 G C -1.760 172.766 174.900 -0.623 0.000 1.339 430 G CA -1.001 43.901 45.100 -0.330 0.000 0.803 430 G HN 0.676 nan 8.290 nan 0.000 0.482 431 F N 1.185 120.844 119.950 -0.486 0.000 2.604 431 F HA 0.197 4.721 4.527 -0.004 0.000 0.390 431 F C 0.678 176.482 175.800 0.006 0.000 1.053 431 F CA 0.204 58.109 58.000 -0.158 0.000 1.256 431 F CB 0.716 39.697 39.000 -0.031 0.000 0.996 431 F HN 0.366 nan 8.300 nan 0.000 0.564 432 D N 5.860 125.878 120.400 -0.637 0.000 2.342 432 D HA 0.038 4.675 4.640 -0.004 0.000 0.260 432 D C 0.906 176.824 176.300 -0.636 0.000 1.278 432 D CA 0.032 53.734 54.000 -0.497 0.000 0.910 432 D CB 0.730 41.291 40.800 -0.397 0.000 1.079 432 D HN 0.408 nan 8.370 nan 0.000 0.496 433 V N 2.285 122.128 119.914 -0.118 0.000 3.623 433 V HA 0.363 4.481 4.120 -0.004 0.000 0.271 433 V C 1.335 177.433 176.094 0.007 0.000 1.248 433 V CA 0.586 62.898 62.300 0.021 0.000 1.156 433 V CB -0.982 30.911 31.823 0.117 0.000 0.870 433 V HN 0.718 nan 8.190 nan 0.000 0.453 434 G N 1.215 109.993 108.800 -0.036 0.000 2.547 434 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.271 434 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.271 434 G C -0.245 174.691 174.900 0.061 0.000 1.209 434 G CA 0.466 45.571 45.100 0.009 0.000 0.959 434 G HN 0.826 nan 8.290 nan 0.000 0.563 435 D N 1.095 121.544 120.400 0.082 0.000 2.412 435 D HA 0.329 4.966 4.640 -0.004 0.000 0.257 435 D C 1.194 177.515 176.300 0.036 0.000 1.217 435 D CA 0.011 54.096 54.000 0.141 0.000 0.897 435 D CB -0.150 40.732 40.800 0.136 0.000 1.132 435 D HN 0.521 nan 8.370 nan 0.000 0.493 436 I N 3.695 124.162 120.570 -0.171 0.000 2.648 436 I HA -0.052 4.115 4.170 -0.004 0.000 0.284 436 I C 1.481 177.533 176.117 -0.108 0.000 1.153 436 I CA 0.365 61.474 61.300 -0.318 0.000 1.426 436 I CB 0.756 38.284 38.000 -0.786 0.000 1.381 436 I HN 0.509 nan 8.210 nan 0.000 0.571 437 Q N 5.343 125.139 119.800 -0.007 0.000 2.342 437 Q HA 0.299 4.636 4.340 -0.004 0.000 0.261 437 Q C -0.747 175.340 176.000 0.145 0.000 0.841 437 Q CA 0.106 55.938 55.803 0.049 0.000 0.969 437 Q CB 1.079 29.824 28.738 0.011 0.000 1.136 437 Q HN 0.656 nan 8.270 nan 0.000 0.528 438 L N -2.027 119.300 121.223 0.173 0.000 2.775 438 L HA 0.619 4.956 4.340 -0.004 0.000 0.263 438 L C -1.342 175.565 176.870 0.061 0.000 1.017 438 L CA -1.274 53.740 54.840 0.290 0.000 0.891 438 L CB 1.125 43.393 42.059 0.347 0.000 1.482 438 L HN 0.036 nan 8.230 nan 0.000 0.410 439 I N -2.390 118.136 120.570 -0.073 0.000 3.042 439 I HA 0.845 5.013 4.170 -0.004 0.000 0.310 439 I C -1.211 174.781 176.117 -0.208 0.000 1.117 439 I CA -0.598 60.528 61.300 -0.291 0.000 1.003 439 I CB 2.569 40.192 38.000 -0.628 0.000 1.228 439 I HN 0.774 nan 8.210 nan 0.000 0.443 440 E N 3.451 123.532 120.200 -0.197 0.000 2.260 440 E HA 0.549 4.897 4.350 -0.004 0.000 0.266 440 E C -1.504 175.104 176.600 0.012 0.000 0.887 440 E CA -0.612 55.743 56.400 -0.074 0.000 0.777 440 E CB 2.832 32.522 29.700 -0.018 0.000 1.205 440 E HN 0.469 nan 8.360 nan 0.000 0.414 441 L N 2.634 123.873 121.223 0.027 0.000 2.325 441 L HA 0.485 4.823 4.340 -0.004 0.000 0.279 441 L C -0.307 176.694 176.870 0.218 0.000 1.054 441 L CA -0.673 54.232 54.840 0.108 0.000 0.804 441 L CB 0.828 42.898 42.059 0.019 0.000 1.200 441 L HN 0.557 nan 8.230 nan 0.000 0.436 442 H N 1.289 120.439 119.070 0.134 0.000 2.600 442 H HA 0.474 5.027 4.556 -0.004 0.000 0.357 442 H C -1.039 174.288 175.328 -0.003 0.000 1.106 442 H CA -0.386 55.663 56.048 0.002 0.000 1.193 442 H CB 2.035 31.635 29.762 -0.270 0.000 1.594 442 H HN 0.494 nan 8.280 nan 0.000 0.526 443 S N 2.332 117.664 115.700 -0.614 0.000 2.482 443 S HA 0.143 4.610 4.470 -0.004 0.000 0.303 443 S C 0.254 174.486 174.600 -0.613 0.000 1.091 443 S CA -0.548 57.402 58.200 -0.416 0.000 1.057 443 S CB 0.827 63.927 63.200 -0.167 0.000 1.031 443 S HN 0.836 nan 8.310 nan 0.000 0.485 444 D N 3.050 123.277 120.400 -0.288 0.000 2.363 444 D HA 0.130 4.767 4.640 -0.004 0.000 0.226 444 D C 1.312 177.547 176.300 -0.109 0.000 1.020 444 D CA 0.752 54.670 54.000 -0.138 0.000 0.892 444 D CB -0.660 40.128 40.800 -0.020 0.000 0.900 444 D HN 1.095 nan 8.370 nan 0.000 0.531 445 G N -0.541 108.182 108.800 -0.129 0.000 2.153 445 G HA2 0.016 3.974 3.960 -0.004 0.000 0.252 445 G HA3 0.016 3.974 3.960 -0.004 0.000 0.252 445 G C 0.832 175.701 174.900 -0.052 0.000 0.994 445 G CA 0.425 45.478 45.100 -0.079 0.000 0.698 445 G HN 1.365 nan 8.290 nan 0.000 0.521 446 G N -2.040 106.735 108.800 -0.043 0.000 2.796 446 G HA2 0.486 4.444 3.960 -0.004 0.000 0.571 446 G HA3 0.486 4.444 3.960 -0.004 0.000 0.571 446 G C 0.745 175.640 174.900 -0.008 0.000 1.370 446 G CA 0.545 45.635 45.100 -0.017 0.000 0.856 446 G HN 2.098 nan 8.290 nan 0.000 0.538 447 G N -2.205 106.606 108.800 0.018 0.000 3.217 447 G HA2 0.631 4.588 3.960 -0.004 0.000 0.213 447 G HA3 0.631 4.588 3.960 -0.004 0.000 0.213 447 G C 0.711 175.606 174.900 -0.008 0.000 1.294 447 G CA 0.531 45.646 45.100 0.026 0.000 0.987 447 G HN 1.301 nan 8.290 nan 0.000 0.584 448 Y N -0.569 119.616 120.300 -0.191 0.000 2.165 448 Y HA -0.156 4.391 4.550 -0.004 0.000 0.286 448 Y C 2.184 177.830 175.900 -0.422 0.000 1.155 448 Y CA 1.997 59.851 58.100 -0.411 0.000 1.164 448 Y CB -0.008 38.041 38.460 -0.685 0.000 0.978 448 Y HN 0.478 nan 8.280 nan 0.000 0.513 449 W N 0.105 121.475 121.300 0.116 0.000 3.256 449 W HA 0.189 4.846 4.660 -0.004 0.000 0.269 449 W C 0.727 177.235 176.519 -0.019 0.000 1.310 449 W CA 0.062 57.434 57.345 0.045 0.000 1.673 449 W CB -0.135 29.392 29.460 0.112 0.000 1.115 449 W HN -0.262 nan 8.180 nan 0.000 0.686 450 S N 1.009 116.786 115.700 0.129 0.000 2.481 450 S HA 0.159 4.627 4.470 -0.004 0.000 0.282 450 S C 1.341 175.956 174.600 0.026 0.000 1.243 450 S CA 0.295 58.540 58.200 0.075 0.000 1.078 450 S CB 1.084 64.302 63.200 0.030 0.000 0.916 450 S HN 0.382 nan 8.310 nan 0.000 0.495 451 G N 1.983 110.810 108.800 0.044 0.000 2.395 451 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.214 451 G HA3 -0.009 3.948 3.960 -0.004 0.000 0.214 451 G C 0.136 175.009 174.900 -0.046 0.000 1.177 451 G CA 0.260 45.363 45.100 0.005 0.000 0.794 451 G HN 0.674 nan 8.290 nan 0.000 0.532 452 D N -0.739 119.647 120.400 -0.023 0.000 2.517 452 D HA 0.306 4.943 4.640 -0.004 0.000 0.263 452 D C -1.404 174.921 176.300 0.042 0.000 1.233 452 D CA -1.325 52.644 54.000 -0.051 0.000 0.849 452 D CB 1.460 42.147 40.800 -0.189 0.000 1.261 452 D HN -0.021 nan 8.370 nan 0.000 0.516 453 P HA -0.095 nan 4.420 nan 0.000 0.219 453 P C -0.219 177.156 177.300 0.125 0.000 1.146 453 P CA 0.608 63.735 63.100 0.045 0.000 0.808 453 P CB 0.175 31.874 31.700 -0.002 0.000 0.779 454 D N -0.157 120.331 120.400 0.148 0.000 2.472 454 D HA 0.032 4.669 4.640 -0.004 0.000 0.237 454 D C -0.359 176.312 176.300 0.617 0.000 1.141 454 D CA 0.529 54.711 54.000 0.302 0.000 0.875 454 D CB 0.108 41.001 40.800 0.156 0.000 1.192 454 D HN 0.114 nan 8.370 nan 0.000 0.450 455 W N 4.163 125.709 121.300 0.411 0.000 2.647 455 W HA 0.371 5.028 4.660 -0.005 0.000 0.328 455 W C -1.890 174.617 176.519 -0.019 0.000 1.018 455 W CA -1.568 55.890 57.345 0.188 0.000 1.245 455 W CB 0.414 29.856 29.460 -0.030 0.000 1.356 455 W HN 0.188 nan 8.180 nan 0.000 0.443 456 F N 6.990 126.661 119.950 -0.464 0.000 2.404 456 F HA 0.553 5.078 4.527 -0.004 0.000 0.358 456 F C -0.591 174.683 175.800 -0.877 0.000 1.120 456 F CA -0.404 56.970 58.000 -1.043 0.000 1.144 456 F CB 0.668 38.732 39.000 -1.560 0.000 1.133 456 F HN -0.026 nan 8.300 nan 0.000 0.495 457 V N 7.607 126.742 119.914 -1.298 0.000 2.398 457 V HA 0.189 4.306 4.120 -0.004 0.000 0.286 457 V C 0.527 176.003 176.094 -1.030 0.000 1.026 457 V CA -0.474 61.146 62.300 -1.134 0.000 0.868 457 V CB 1.486 32.529 31.823 -1.300 0.000 0.982 457 V HN 0.870 nan 8.190 nan 0.000 0.443 458 N N 3.151 121.367 118.700 -0.807 0.000 2.197 458 N HA 0.106 4.843 4.740 -0.004 0.000 0.184 458 N C 0.791 175.658 175.510 -1.071 0.000 1.030 458 N CA 0.485 52.790 53.050 -1.242 0.000 0.851 458 N CB 0.359 38.369 38.487 -0.794 0.000 1.003 458 N HN 0.566 nan 8.380 nan 0.000 0.430 459 R N 0.090 120.261 120.500 -0.549 0.000 2.690 459 R HA 0.390 4.728 4.340 -0.004 0.000 0.269 459 R C -2.209 174.006 176.300 -0.142 0.000 1.037 459 R CA -0.435 55.502 56.100 -0.272 0.000 0.877 459 R CB 1.495 31.726 30.300 -0.116 0.000 1.255 459 R HN -0.205 nan 8.270 nan 0.000 0.467 460 V N 4.047 123.958 119.914 -0.006 0.000 2.604 460 V HA 0.571 4.688 4.120 -0.004 0.000 0.305 460 V C -0.357 175.895 176.094 0.264 0.000 1.043 460 V CA -0.670 61.666 62.300 0.059 0.000 0.888 460 V CB 1.870 33.636 31.823 -0.095 0.000 0.995 460 V HN 0.583 nan 8.190 nan 0.000 0.429 461 I N 5.074 125.785 120.570 0.236 0.000 2.465 461 I HA 0.575 4.742 4.170 -0.004 0.000 0.291 461 I C -0.769 175.533 176.117 0.307 0.000 1.014 461 I CA -0.360 61.118 61.300 0.295 0.000 1.093 461 I CB 1.982 40.096 38.000 0.190 0.000 1.267 461 I HN 0.414 nan 8.210 nan 0.000 0.431 462 I N 6.485 127.305 120.570 0.418 0.000 2.608 462 I HA 0.497 4.664 4.170 -0.004 0.000 0.295 462 I C -0.851 175.510 176.117 0.407 0.000 1.049 462 I CA -0.622 60.900 61.300 0.369 0.000 1.063 462 I CB 2.600 40.812 38.000 0.352 0.000 1.248 462 I HN 0.367 nan 8.210 nan 0.000 0.424 463 I N 3.817 124.578 120.570 0.318 0.000 2.436 463 I HA 0.259 4.427 4.170 -0.004 0.000 0.289 463 I C -0.114 176.159 176.117 0.259 0.000 1.010 463 I CA -0.311 61.158 61.300 0.281 0.000 1.098 463 I CB 2.103 40.201 38.000 0.164 0.000 1.266 463 I HN 0.484 nan 8.210 nan 0.000 0.434 464 S N 3.069 118.931 115.700 0.271 0.000 2.541 464 S HA 0.203 4.670 4.470 -0.004 0.000 0.283 464 S C 1.220 175.814 174.600 -0.011 0.000 1.196 464 S CA -0.318 57.929 58.200 0.078 0.000 1.062 464 S CB 1.358 64.646 63.200 0.146 0.000 1.009 464 S HN 0.730 nan 8.310 nan 0.000 0.502 465 S N 2.526 118.144 115.700 -0.137 0.000 2.469 465 S HA -0.104 4.363 4.470 -0.004 0.000 0.238 465 S C 1.429 175.990 174.600 -0.065 0.000 0.998 465 S CA 1.344 59.490 58.200 -0.090 0.000 0.957 465 S CB -0.931 62.196 63.200 -0.122 0.000 0.764 465 S HN 0.948 nan 8.310 nan 0.000 0.514 466 T N -2.343 112.169 114.554 -0.070 0.000 3.069 466 T HA 0.295 4.642 4.350 -0.004 0.000 0.252 466 T C 0.231 174.939 174.700 0.013 0.000 1.053 466 T CA -0.458 61.619 62.100 -0.039 0.000 0.964 466 T CB 0.060 68.887 68.868 -0.067 0.000 1.005 466 T HN 0.202 nan 8.240 nan 0.000 0.532 467 Q N 1.458 121.291 119.800 0.056 0.000 2.347 467 Q HA 0.381 4.719 4.340 -0.004 0.000 0.271 467 Q C -1.694 174.343 176.000 0.061 0.000 1.064 467 Q CA -0.416 55.446 55.803 0.099 0.000 0.800 467 Q CB 2.168 31.057 28.738 0.251 0.000 1.304 467 Q HN 0.225 nan 8.270 nan 0.000 0.438 468 D N 2.127 122.538 120.400 0.019 0.000 2.781 468 D HA 0.226 4.864 4.640 -0.004 0.000 0.254 468 D C -0.694 175.571 176.300 -0.059 0.000 1.213 468 D CA 0.032 54.025 54.000 -0.011 0.000 0.994 468 D CB 0.182 40.975 40.800 -0.012 0.000 1.019 468 D HN 0.217 nan 8.370 nan 0.000 0.514 469 R N 0.835 121.279 120.500 -0.095 0.000 2.634 469 R HA 0.372 4.710 4.340 -0.004 0.000 0.263 469 R C -1.607 174.544 176.300 -0.248 0.000 1.060 469 R CA -0.884 55.060 56.100 -0.260 0.000 0.898 469 R CB 1.901 31.871 30.300 -0.549 0.000 1.253 469 R HN -0.032 nan 8.270 nan 0.000 0.461 470 V N 3.118 122.881 119.914 -0.252 0.000 2.370 470 V HA 0.402 4.519 4.120 -0.004 0.000 0.283 470 V C -1.028 174.940 176.094 -0.210 0.000 1.023 470 V CA -0.644 61.588 62.300 -0.112 0.000 0.857 470 V CB 1.120 32.926 31.823 -0.028 0.000 0.985 470 V HN 0.537 nan 8.190 nan 0.000 0.443 471 Y N 2.526 122.847 120.300 0.033 0.000 2.328 471 Y HA 0.545 5.093 4.550 -0.004 0.000 0.337 471 Y C 0.640 176.455 175.900 -0.141 0.000 1.008 471 Y CA -0.115 57.925 58.100 -0.101 0.000 1.129 471 Y CB 1.927 40.375 38.460 -0.019 0.000 1.185 471 Y HN 0.557 nan 8.280 nan 0.000 0.476 472 S N 4.181 119.763 115.700 -0.198 0.000 2.519 472 S HA 0.660 5.127 4.470 -0.004 0.000 0.309 472 S C -1.468 172.976 174.600 -0.260 0.000 1.100 472 S CA -0.567 57.587 58.200 -0.076 0.000 1.059 472 S CB 0.048 63.248 63.200 -0.001 0.000 1.008 472 S HN 0.436 nan 8.310 nan 0.000 0.478 473 F N 6.012 125.992 119.950 0.051 0.000 2.443 473 F HA 0.403 4.927 4.527 -0.005 0.000 0.369 473 F C -2.138 173.634 175.800 -0.048 0.000 1.090 473 F CA -2.077 55.926 58.000 0.005 0.000 1.129 473 F CB 1.523 40.503 39.000 -0.035 0.000 1.367 473 F HN 0.335 nan 8.300 nan 0.000 0.465 474 P HA 0.121 nan 4.420 nan 0.000 0.275 474 P C -0.048 177.252 177.300 0.000 0.000 1.228 474 P CA -0.043 63.118 63.100 0.101 0.000 0.786 474 P CB 2.420 34.236 31.700 0.193 0.000 0.927 475 C N 2.615 121.829 119.300 -0.143 0.000 3.120 475 C HA 0.338 4.796 4.460 -0.004 0.000 0.222 475 C C 0.377 175.274 174.990 -0.156 0.000 2.428 475 C CA 0.092 58.959 59.018 -0.252 0.000 1.422 475 C CB -1.330 26.130 27.740 -0.467 0.000 1.236 475 C HN 0.545 nan 8.230 nan 0.000 0.746 476 F N 1.873 121.577 119.950 -0.410 0.000 3.074 476 F HA -0.110 4.414 4.527 -0.005 0.000 0.287 476 F C 0.302 175.794 175.800 -0.514 0.000 0.932 476 F CA 1.050 58.818 58.000 -0.387 0.000 0.995 476 F CB -1.558 37.423 39.000 -0.031 0.000 0.966 476 F HN 0.471 nan 8.300 nan 0.000 0.721 477 R N -1.998 117.960 120.500 -0.904 0.000 2.764 477 R HA 0.461 4.798 4.340 -0.004 0.000 0.270 477 R C -1.132 174.671 176.300 -0.829 0.000 1.014 477 R CA -1.103 54.687 56.100 -0.517 0.000 0.904 477 R CB 1.165 31.416 30.300 -0.081 0.000 1.236 477 R HN 0.096 nan 8.270 nan 0.000 0.466 478 W N 0.968 122.130 121.300 -0.230 0.000 2.238 478 W HA 0.293 4.950 4.660 -0.004 0.000 0.321 478 W C -0.043 176.383 176.519 -0.154 0.000 1.293 478 W CA -0.208 57.061 57.345 -0.126 0.000 1.204 478 W CB 0.879 30.387 29.460 0.079 0.000 1.167 478 W HN 0.055 nan 8.180 nan 0.000 0.553 479 V N 6.408 126.366 119.914 0.072 0.000 2.383 479 V HA 0.103 4.220 4.120 -0.004 0.000 0.275 479 V C 0.717 176.915 176.094 0.173 0.000 1.036 479 V CA -0.373 61.954 62.300 0.046 0.000 0.889 479 V CB 0.796 32.593 31.823 -0.044 0.000 0.985 479 V HN 0.537 nan 8.190 nan 0.000 0.459 480 I N 4.217 124.844 120.570 0.095 0.000 2.962 480 I HA 0.201 4.369 4.170 -0.004 0.000 0.246 480 I C 2.033 178.147 176.117 -0.006 0.000 1.091 480 I CA 1.461 62.797 61.300 0.060 0.000 1.469 480 I CB -1.047 36.963 38.000 0.017 0.000 1.324 480 I HN 0.652 nan 8.210 nan 0.000 0.461 481 K N -0.294 120.084 120.400 -0.037 0.000 2.485 481 K HA 0.223 4.540 4.320 -0.004 0.000 0.200 481 K C 0.381 176.916 176.600 -0.108 0.000 1.344 481 K CA 0.426 56.639 56.287 -0.124 0.000 0.948 481 K CB 0.340 32.797 32.500 -0.072 0.000 1.454 481 K HN 0.282 nan 8.250 nan 0.000 0.502 482 D N -0.658 119.740 120.400 -0.003 0.000 2.732 482 D HA 0.554 5.192 4.640 -0.004 0.000 0.229 482 D C -1.413 174.895 176.300 0.014 0.000 1.152 482 D CA -0.485 53.549 54.000 0.057 0.000 0.854 482 D CB 1.943 42.806 40.800 0.105 0.000 1.590 482 D HN 0.216 nan 8.370 nan 0.000 0.468 483 M N 1.979 121.578 119.600 -0.002 0.000 2.238 483 M HA 0.274 4.752 4.480 -0.004 0.000 0.278 483 M C -2.226 174.016 176.300 -0.097 0.000 1.040 483 M CA -0.526 54.729 55.300 -0.075 0.000 0.969 483 M CB 1.764 34.281 32.600 -0.139 0.000 1.694 483 M HN 0.054 nan 8.290 nan 0.000 0.472 484 V N 6.168 126.004 119.914 -0.131 0.000 2.481 484 V HA 0.633 4.750 4.120 -0.004 0.000 0.286 484 V C -0.359 175.540 176.094 -0.324 0.000 1.042 484 V CA -0.495 61.700 62.300 -0.176 0.000 0.928 484 V CB 1.336 33.076 31.823 -0.137 0.000 0.986 484 V HN 0.857 nan 8.190 nan 0.000 0.462 485 L N 4.471 125.522 121.223 -0.287 0.000 2.388 485 L HA 0.657 4.994 4.340 -0.004 0.000 0.264 485 L C -1.011 175.875 176.870 0.027 0.000 0.998 485 L CA -0.331 54.353 54.840 -0.260 0.000 0.817 485 L CB 2.296 44.298 42.059 -0.095 0.000 1.338 485 L HN 0.472 nan 8.230 nan 0.000 0.414 486 F N 1.598 121.668 119.950 0.200 0.000 2.507 486 F HA 0.595 5.119 4.527 -0.004 0.000 0.327 486 F C -2.090 173.731 175.800 0.035 0.000 1.068 486 F CA -2.315 55.787 58.000 0.170 0.000 0.965 486 F CB 1.857 40.871 39.000 0.023 0.000 1.192 486 F HN 0.205 nan 8.300 nan 0.000 0.476 487 P HA 0.439 nan 4.420 nan 0.000 0.282 487 P C 0.095 177.299 177.300 -0.159 0.000 1.259 487 P CA 0.112 62.903 63.100 -0.515 0.000 0.826 487 P CB 1.690 33.045 31.700 -0.575 0.000 1.064 488 G N 1.738 110.441 108.800 -0.161 0.000 2.527 488 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.227 488 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.227 488 G C -0.800 174.104 174.900 0.006 0.000 1.291 488 G CA -0.382 44.681 45.100 -0.061 0.000 0.904 488 G HN 0.561 nan 8.290 nan 0.000 0.577 489 E N 0.465 120.688 120.200 0.038 0.000 2.374 489 E HA 0.599 4.947 4.350 -0.004 0.000 0.260 489 E C 1.023 177.677 176.600 0.090 0.000 1.101 489 E CA 0.363 56.833 56.400 0.116 0.000 0.907 489 E CB 0.845 30.632 29.700 0.146 0.000 1.014 489 E HN 1.212 nan 8.360 nan 0.000 0.427 490 A N 1.431 124.316 122.820 0.107 0.000 2.507 490 A HA 0.390 4.707 4.320 -0.004 0.000 0.235 490 A C 0.147 177.679 177.584 -0.086 0.000 1.070 490 A CA 0.251 52.227 52.037 -0.101 0.000 0.768 490 A CB -0.176 18.576 19.000 -0.412 0.000 1.011 490 A HN 0.604 nan 8.150 nan 0.000 0.502 491 T N -0.202 114.214 114.554 -0.231 0.000 2.903 491 T HA 0.639 4.986 4.350 -0.004 0.000 0.299 491 T C -0.311 174.087 174.700 -0.503 0.000 1.093 491 T CA -0.825 61.107 62.100 -0.280 0.000 1.002 491 T CB 0.754 69.490 68.868 -0.220 0.000 1.127 491 T HN 0.489 nan 8.240 nan 0.000 0.488 492 L N 2.496 123.339 121.223 -0.634 0.000 2.439 492 L HA 0.335 4.672 4.340 -0.004 0.000 0.261 492 L C -1.014 175.506 176.870 -0.582 0.000 1.153 492 L CA -2.481 51.890 54.840 -0.781 0.000 0.808 492 L CB 0.940 42.350 42.059 -1.081 0.000 1.126 492 L HN 0.510 nan 8.230 nan 0.000 0.460 493 P HA -0.200 nan 4.420 nan 0.000 0.219 493 P C 1.017 178.268 177.300 -0.081 0.000 1.146 493 P CA 1.550 64.585 63.100 -0.109 0.000 0.808 493 P CB -0.025 31.715 31.700 0.066 0.000 0.779 494 F N -1.265 118.664 119.950 -0.035 0.000 2.776 494 F HA 0.301 4.825 4.527 -0.004 0.000 0.300 494 F C 0.341 176.114 175.800 -0.045 0.000 1.116 494 F CA -1.397 56.587 58.000 -0.028 0.000 1.375 494 F CB -1.855 37.141 39.000 -0.007 0.000 1.109 494 F HN -0.264 nan 8.300 nan 0.000 0.585 495 N N 2.400 120.826 118.700 -0.458 0.000 2.454 495 N HA -0.043 4.695 4.740 -0.004 0.000 0.254 495 N C -0.248 175.195 175.510 -0.112 0.000 1.228 495 N CA -0.138 52.758 53.050 -0.255 0.000 0.900 495 N CB 0.412 38.704 38.487 -0.326 0.000 1.089 495 N HN 0.365 nan 8.380 nan 0.000 0.449 496 E N 2.018 122.186 120.200 -0.054 0.000 2.351 496 E HA 0.160 4.507 4.350 -0.004 0.000 0.266 496 E C -0.708 175.848 176.600 -0.074 0.000 1.031 496 E CA -0.537 55.839 56.400 -0.040 0.000 0.911 496 E CB 0.294 29.983 29.700 -0.017 0.000 0.986 496 E HN 0.341 nan 8.360 nan 0.000 0.446 497 V N 1.311 121.172 119.914 -0.088 0.000 3.182 497 V HA 0.623 4.741 4.120 -0.004 0.000 0.308 497 V C -2.577 173.456 176.094 -0.102 0.000 1.240 497 V CA -2.275 59.953 62.300 -0.119 0.000 1.063 497 V CB 0.904 32.607 31.823 -0.199 0.000 1.076 497 V HN 0.593 nan 8.190 nan 0.000 0.446 498 P HA 0.357 nan 4.420 nan 0.000 0.267 498 P C 0.832 178.079 177.300 -0.087 0.000 1.200 498 P CA 0.556 63.608 63.100 -0.079 0.000 0.772 498 P CB 0.919 32.573 31.700 -0.075 0.000 0.855 499 A N 2.900 125.688 122.820 -0.053 0.000 1.978 499 A HA -0.200 4.117 4.320 -0.004 0.000 0.220 499 A C 1.984 179.540 177.584 -0.047 0.000 1.170 499 A CA 1.460 53.471 52.037 -0.043 0.000 0.636 499 A CB -1.325 17.662 19.000 -0.021 0.000 0.810 499 A HN 0.684 nan 8.150 nan 0.000 0.448 500 I N -0.585 119.958 120.570 -0.045 0.000 2.394 500 I HA -0.164 4.003 4.170 -0.004 0.000 0.251 500 I C 2.096 178.182 176.117 -0.052 0.000 1.136 500 I CA 0.942 62.225 61.300 -0.029 0.000 1.425 500 I CB 0.062 38.055 38.000 -0.013 0.000 1.079 500 I HN 0.164 nan 8.210 nan 0.000 0.425 501 V N 0.299 120.119 119.914 -0.157 0.000 2.261 501 V HA -0.283 3.835 4.120 -0.004 0.000 0.246 501 V C 2.531 178.459 176.094 -0.277 0.000 1.047 501 V CA 2.264 64.322 62.300 -0.403 0.000 1.015 501 V CB -0.785 30.656 31.823 -0.636 0.000 0.642 501 V HN 0.428 nan 8.190 nan 0.000 0.446 502 S N -0.411 115.185 115.700 -0.174 0.000 2.370 502 S HA -0.251 4.217 4.470 -0.004 0.000 0.226 502 S C 1.898 176.492 174.600 -0.011 0.000 1.033 502 S CA 1.779 59.931 58.200 -0.081 0.000 1.011 502 S CB -0.334 62.834 63.200 -0.054 0.000 0.852 502 S HN 0.713 nan 8.310 nan 0.000 0.457 503 E N 0.777 120.976 120.200 -0.002 0.000 2.077 503 E HA -0.139 4.208 4.350 -0.004 0.000 0.193 503 E C 2.325 178.964 176.600 0.066 0.000 0.989 503 E CA 0.865 57.283 56.400 0.030 0.000 0.800 503 E CB -0.091 29.623 29.700 0.024 0.000 0.746 503 E HN 0.344 nan 8.360 nan 0.000 0.452 504 Q N 0.321 120.186 119.800 0.108 0.000 2.167 504 Q HA -0.117 4.220 4.340 -0.004 0.000 0.202 504 Q C 2.061 178.184 176.000 0.206 0.000 0.970 504 Q CA 0.942 56.853 55.803 0.181 0.000 0.855 504 Q CB -0.178 28.746 28.738 0.311 0.000 0.911 504 Q HN 0.223 nan 8.270 nan 0.000 0.438 505 R N 0.685 121.323 120.500 0.229 0.000 2.075 505 R HA -0.123 4.215 4.340 -0.004 0.000 0.232 505 R C 2.100 178.460 176.300 0.099 0.000 1.126 505 R CA 1.304 57.522 56.100 0.196 0.000 0.963 505 R CB 0.135 30.523 30.300 0.147 0.000 0.858 505 R HN 0.299 nan 8.270 nan 0.000 0.435 506 Q N -0.305 119.542 119.800 0.078 0.000 2.084 506 Q HA -0.142 4.195 4.340 -0.004 0.000 0.202 506 Q C 2.214 178.252 176.000 0.062 0.000 0.978 506 Q CA 1.809 57.650 55.803 0.064 0.000 0.844 506 Q CB 0.107 28.877 28.738 0.053 0.000 0.898 506 Q HN 0.090 nan 8.270 nan 0.000 0.426 507 K N 0.904 121.342 120.400 0.064 0.000 2.057 507 K HA -0.188 4.129 4.320 -0.004 0.000 0.207 507 K C 1.887 178.518 176.600 0.052 0.000 1.049 507 K CA 1.439 57.760 56.287 0.056 0.000 0.931 507 K CB -0.417 32.114 32.500 0.053 0.000 0.714 507 K HN 0.477 nan 8.250 nan 0.000 0.440 508 E N 0.567 120.796 120.200 0.049 0.000 2.070 508 E HA -0.205 4.143 4.350 -0.004 0.000 0.197 508 E C 2.001 178.632 176.600 0.052 0.000 1.004 508 E CA 1.657 58.075 56.400 0.030 0.000 0.805 508 E CB -0.171 29.520 29.700 -0.014 0.000 0.744 508 E HN 0.366 nan 8.360 nan 0.000 0.451 509 L N 0.426 121.682 121.223 0.053 0.000 2.217 509 L HA -0.121 4.217 4.340 -0.004 0.000 0.211 509 L C 2.388 179.311 176.870 0.087 0.000 1.107 509 L CA 0.940 55.822 54.840 0.070 0.000 0.783 509 L CB -0.253 41.846 42.059 0.067 0.000 0.919 509 L HN 0.178 nan 8.230 nan 0.000 0.442 510 E N -0.263 119.982 120.200 0.075 0.000 2.051 510 E HA -0.296 4.051 4.350 -0.004 0.000 0.192 510 E C 2.109 178.754 176.600 0.075 0.000 0.991 510 E CA 1.231 57.675 56.400 0.072 0.000 0.799 510 E CB -0.028 29.707 29.700 0.058 0.000 0.748 510 E HN 0.300 nan 8.360 nan 0.000 0.449 511 Q N 0.948 120.791 119.800 0.071 0.000 2.124 511 Q HA -0.148 4.189 4.340 -0.004 0.000 0.202 511 Q C 1.976 178.041 176.000 0.109 0.000 0.977 511 Q CA 1.365 57.209 55.803 0.069 0.000 0.850 511 Q CB 0.054 28.826 28.738 0.057 0.000 0.901 511 Q HN 0.004 nan 8.270 nan 0.000 0.429 512 R N 0.516 121.114 120.500 0.163 0.000 2.103 512 R HA -0.139 4.198 4.340 -0.004 0.000 0.242 512 R C 2.094 178.557 176.300 0.273 0.000 1.142 512 R CA 1.820 58.098 56.100 0.298 0.000 0.960 512 R CB -0.431 30.017 30.300 0.248 0.000 0.858 512 R HN 0.365 nan 8.270 nan 0.000 0.439 513 K N 0.394 120.895 120.400 0.167 0.000 2.211 513 K HA -0.023 4.295 4.320 -0.004 0.000 0.203 513 K C 2.137 178.788 176.600 0.085 0.000 1.050 513 K CA 0.777 57.142 56.287 0.130 0.000 0.945 513 K CB -0.051 32.522 32.500 0.121 0.000 0.732 513 K HN 0.141 nan 8.250 nan 0.000 0.451 514 L N -0.132 121.127 121.223 0.060 0.000 2.131 514 L HA -0.089 4.249 4.340 -0.004 0.000 0.206 514 L C 2.120 178.964 176.870 -0.045 0.000 1.087 514 L CA 0.991 55.839 54.840 0.013 0.000 0.767 514 L CB -0.398 41.665 42.059 0.006 0.000 0.917 514 L HN 0.101 nan 8.230 nan 0.000 0.441 515 T N -1.846 112.668 114.554 -0.068 0.000 2.978 515 T HA -0.043 4.305 4.350 -0.004 0.000 0.262 515 T C -0.058 174.376 174.700 -0.443 0.000 1.063 515 T CA 0.884 62.814 62.100 -0.283 0.000 1.140 515 T CB -0.084 68.572 68.868 -0.352 0.000 0.886 515 T HN 0.064 nan 8.240 nan 0.000 0.470 516 Y N 1.909 122.157 120.300 -0.088 0.000 2.464 516 Y HA 0.483 5.030 4.550 -0.004 0.000 0.326 516 Y C 0.199 175.987 175.900 -0.187 0.000 0.969 516 Y CA -0.966 57.048 58.100 -0.143 0.000 1.270 516 Y CB 0.753 39.169 38.460 -0.072 0.000 1.103 516 Y HN 0.019 nan 8.280 nan 0.000 0.491 517 Q N 1.910 121.642 119.800 -0.114 0.000 2.377 517 Q HA 0.322 4.659 4.340 -0.004 0.000 0.271 517 Q C -1.250 174.641 176.000 -0.182 0.000 1.077 517 Q CA -1.077 54.657 55.803 -0.115 0.000 0.820 517 Q CB 2.366 31.083 28.738 -0.036 0.000 1.347 517 Q HN 0.608 nan 8.270 nan 0.000 0.444 518 W N 1.257 122.528 121.300 -0.049 0.000 2.202 518 W HA 0.234 4.892 4.660 -0.004 0.000 0.332 518 W C 0.338 176.679 176.519 -0.297 0.000 1.263 518 W CA 0.526 57.750 57.345 -0.201 0.000 1.223 518 W CB 0.719 30.091 29.460 -0.146 0.000 1.128 518 W HN 0.487 nan 8.180 nan 0.000 0.573 519 D N 0.363 120.607 120.400 -0.261 0.000 2.596 519 D HA 0.437 5.074 4.640 -0.004 0.000 0.262 519 D C -1.836 174.090 176.300 -0.623 0.000 1.210 519 D CA -0.931 52.901 54.000 -0.279 0.000 0.873 519 D CB 1.584 42.328 40.800 -0.093 0.000 1.408 519 D HN 0.226 nan 8.370 nan 0.000 0.441 520 Y N -0.278 120.065 120.300 0.072 0.000 2.513 520 Y HA 0.257 4.805 4.550 -0.004 0.000 0.340 520 Y C 1.091 177.001 175.900 0.017 0.000 1.055 520 Y CA -0.905 57.217 58.100 0.035 0.000 1.020 520 Y CB 1.978 40.444 38.460 0.009 0.000 1.301 520 Y HN 0.064 nan 8.280 nan 0.000 0.453 521 V N 0.763 120.758 119.914 0.134 0.000 2.427 521 V HA -0.096 4.022 4.120 -0.004 0.000 0.248 521 V C 0.644 176.786 176.094 0.080 0.000 1.051 521 V CA 1.898 64.246 62.300 0.081 0.000 1.048 521 V CB -0.287 31.564 31.823 0.047 0.000 0.666 521 V HN 0.847 nan 8.190 nan 0.000 0.456 522 S N -2.647 113.109 115.700 0.095 0.000 2.683 522 S HA 0.241 4.708 4.470 -0.004 0.000 0.269 522 S C -0.147 174.479 174.600 0.042 0.000 1.165 522 S CA -0.322 57.914 58.200 0.060 0.000 0.840 522 S CB 1.044 64.267 63.200 0.039 0.000 1.169 522 S HN 0.020 nan 8.310 nan 0.000 0.490 523 D N 0.707 121.112 120.400 0.008 0.000 2.264 523 D HA 0.077 4.715 4.640 -0.004 0.000 0.208 523 D C 0.127 176.465 176.300 0.063 0.000 0.966 523 D CA 1.078 55.057 54.000 -0.035 0.000 0.864 523 D CB -0.161 40.620 40.800 -0.030 0.000 0.933 523 D HN 0.526 nan 8.370 nan 0.000 0.499 524 D N -0.457 120.039 120.400 0.159 0.000 2.463 524 D HA 0.080 4.718 4.640 -0.004 0.000 0.224 524 D C 0.302 176.769 176.300 0.279 0.000 1.174 524 D CA -0.026 54.190 54.000 0.359 0.000 0.829 524 D CB 0.576 41.520 40.800 0.239 0.000 0.993 524 D HN 0.088 nan 8.370 nan 0.000 0.497 525 M N 1.309 120.945 119.600 0.060 0.000 2.535 525 M HA 0.357 4.835 4.480 -0.004 0.000 0.314 525 M C -2.534 173.492 176.300 -0.458 0.000 1.153 525 M CA -2.402 52.737 55.300 -0.267 0.000 0.924 525 M CB 2.072 34.587 32.600 -0.141 0.000 1.710 525 M HN -0.316 nan 8.290 nan 0.000 0.451 526 P HA 0.104 nan 4.420 nan 0.000 0.269 526 P C 0.137 177.396 177.300 -0.069 0.000 1.209 526 P CA -0.062 62.665 63.100 -0.622 0.000 0.776 526 P CB 0.246 31.477 31.700 -0.782 0.000 0.876 527 G N 2.856 111.753 108.800 0.161 0.000 2.432 527 G HA2 0.161 4.119 3.960 -0.004 0.000 0.239 527 G HA3 0.161 4.119 3.960 -0.004 0.000 0.239 527 G C 0.162 175.190 174.900 0.213 0.000 1.291 527 G CA -0.522 44.650 45.100 0.121 0.000 0.863 527 G HN 0.760 nan 8.290 nan 0.000 0.560 528 N N 1.075 119.787 118.700 0.020 0.000 2.545 528 N HA 0.352 5.089 4.740 -0.004 0.000 0.289 528 N C -0.654 174.816 175.510 -0.066 0.000 1.279 528 N CA -1.014 52.048 53.050 0.019 0.000 0.824 528 N CB 2.102 40.595 38.487 0.011 0.000 1.395 528 N HN 0.417 nan 8.380 nan 0.000 0.526 529 I N 0.120 120.644 120.570 -0.076 0.000 2.588 529 I HA 0.027 4.194 4.170 -0.004 0.000 0.283 529 I C 0.624 176.675 176.117 -0.109 0.000 1.119 529 I CA -0.340 60.888 61.300 -0.120 0.000 1.419 529 I CB 0.493 38.440 38.000 -0.089 0.000 1.394 529 I HN 0.492 nan 8.210 nan 0.000 0.562 530 K N 7.214 127.542 120.400 -0.121 0.000 2.316 530 K HA 0.584 4.901 4.320 -0.004 0.000 0.289 530 K C -1.240 175.289 176.600 -0.118 0.000 1.070 530 K CA -0.249 55.980 56.287 -0.098 0.000 0.928 530 K CB 0.518 32.973 32.500 -0.075 0.000 1.039 530 K HN 0.732 nan 8.250 nan 0.000 0.480 531 A N 3.184 125.940 122.820 -0.105 0.000 2.530 531 A HA 0.420 4.738 4.320 -0.004 0.000 0.297 531 A C 0.057 177.583 177.584 -0.097 0.000 1.059 531 A CA -0.386 51.578 52.037 -0.122 0.000 0.782 531 A CB 1.118 20.024 19.000 -0.156 0.000 1.301 531 A HN 0.739 nan 8.150 nan 0.000 0.394 532 K N 0.609 120.956 120.400 -0.089 0.000 2.025 532 K HA 0.318 4.635 4.320 -0.004 0.000 0.207 532 K C 1.101 177.656 176.600 -0.076 0.000 1.049 532 K CA 2.554 58.798 56.287 -0.071 0.000 0.933 532 K CB -0.562 31.902 32.500 -0.060 0.000 0.714 532 K HN 2.091 nan 8.250 nan 0.000 0.438 533 T N -5.385 109.119 114.554 -0.083 0.000 2.812 533 T HA 0.289 4.637 4.350 -0.004 0.000 0.294 533 T C 0.720 175.375 174.700 -0.075 0.000 1.159 533 T CA 0.006 62.066 62.100 -0.067 0.000 1.008 533 T CB 1.100 69.943 68.868 -0.041 0.000 1.289 533 T HN 0.285 nan 8.240 nan 0.000 0.514 534 H N 0.472 119.451 119.070 -0.152 0.000 2.352 534 H HA -0.107 4.446 4.556 -0.004 0.000 0.299 534 H C 0.749 175.989 175.328 -0.147 0.000 1.097 534 H CA 2.339 58.279 56.048 -0.180 0.000 1.311 534 H CB -0.234 29.405 29.762 -0.204 0.000 1.377 534 H HN 0.614 nan 8.280 nan 0.000 0.504 535 D N 0.472 120.852 120.400 -0.034 0.000 2.348 535 D HA -0.076 4.561 4.640 -0.004 0.000 0.216 535 D C 1.189 177.387 176.300 -0.170 0.000 0.970 535 D CA 0.520 54.463 54.000 -0.095 0.000 0.889 535 D CB -0.260 40.536 40.800 -0.007 0.000 0.912 535 D HN 0.472 nan 8.370 nan 0.000 0.524 536 D N -0.111 120.186 120.400 -0.173 0.000 2.355 536 D HA 0.027 4.665 4.640 -0.004 0.000 0.218 536 D C 0.852 177.010 176.300 -0.238 0.000 1.004 536 D CA 0.049 53.942 54.000 -0.179 0.000 0.880 536 D CB 0.527 41.241 40.800 -0.143 0.000 0.911 536 D HN 0.243 nan 8.370 nan 0.000 0.528 537 L N 1.318 122.357 121.223 -0.306 0.000 2.436 537 L HA 0.206 4.544 4.340 -0.004 0.000 0.265 537 L C -1.996 174.666 176.870 -0.347 0.000 1.168 537 L CA -1.723 52.910 54.840 -0.345 0.000 0.815 537 L CB 0.256 42.067 42.059 -0.414 0.000 1.109 537 L HN -0.313 nan 8.230 nan 0.000 0.462 538 P HA -0.004 nan 4.420 nan 0.000 0.265 538 P C 0.084 177.218 177.300 -0.276 0.000 1.187 538 P CA 0.100 62.980 63.100 -0.366 0.000 0.766 538 P CB 0.486 31.866 31.700 -0.532 0.000 0.820 539 R N 2.476 122.826 120.500 -0.249 0.000 2.120 539 R HA -0.168 4.170 4.340 -0.004 0.000 0.234 539 R C 1.115 177.387 176.300 -0.046 0.000 1.123 539 R CA 1.499 57.418 56.100 -0.303 0.000 0.975 539 R CB -0.312 29.622 30.300 -0.611 0.000 0.866 539 R HN 0.477 nan 8.270 nan 0.000 0.446 540 D N -0.380 120.088 120.400 0.114 0.000 2.265 540 D HA -0.124 4.514 4.640 -0.004 0.000 0.208 540 D C 1.381 177.842 176.300 0.269 0.000 0.977 540 D CA 1.460 55.657 54.000 0.329 0.000 0.871 540 D CB 0.306 41.172 40.800 0.109 0.000 0.925 540 D HN 0.321 nan 8.370 nan 0.000 0.485 541 V N -2.822 117.120 119.914 0.047 0.000 3.346 541 V HA 0.245 4.362 4.120 -0.004 0.000 0.309 541 V C 0.509 176.618 176.094 0.025 0.000 1.457 541 V CA -0.498 61.843 62.300 0.068 0.000 1.069 541 V CB -0.020 31.722 31.823 -0.135 0.000 0.944 541 V HN -0.156 nan 8.190 nan 0.000 0.449 542 Q N 0.536 120.351 119.800 0.025 0.000 2.368 542 Q HA 0.388 4.726 4.340 -0.004 0.000 0.237 542 Q C -0.512 175.740 176.000 0.420 0.000 0.987 542 Q CA -0.746 55.041 55.803 -0.026 0.000 0.896 542 Q CB 0.817 29.465 28.738 -0.150 0.000 1.241 542 Q HN 0.440 nan 8.270 nan 0.000 0.485 543 F N 1.423 121.654 119.950 0.468 0.000 2.629 543 F HA -0.067 4.458 4.527 -0.003 0.000 0.369 543 F C 1.201 177.211 175.800 0.351 0.000 1.125 543 F CA -0.242 57.967 58.000 0.348 0.000 1.330 543 F CB -0.093 39.014 39.000 0.178 0.000 1.071 543 F HN 0.480 nan 8.300 nan 0.000 0.595 544 T N -0.297 114.568 114.554 0.518 0.000 2.855 544 T HA 0.002 4.349 4.350 -0.004 0.000 0.322 544 T C 0.953 175.800 174.700 0.244 0.000 1.088 544 T CA -0.361 61.931 62.100 0.321 0.000 1.104 544 T CB 0.444 69.418 68.868 0.176 0.000 0.996 544 T HN 0.515 nan 8.240 nan 0.000 0.549 545 D N 0.810 121.340 120.400 0.216 0.000 2.182 545 D HA -0.072 4.566 4.640 -0.004 0.000 0.201 545 D C 1.978 178.337 176.300 0.098 0.000 0.986 545 D CA 1.385 55.488 54.000 0.172 0.000 0.847 545 D CB -0.019 40.885 40.800 0.174 0.000 0.942 545 D HN 0.756 nan 8.370 nan 0.000 0.467 546 E N 0.424 120.661 120.200 0.062 0.000 2.072 546 E HA -0.118 4.229 4.350 -0.004 0.000 0.191 546 E C 1.826 178.414 176.600 -0.020 0.000 0.985 546 E CA 0.867 57.279 56.400 0.020 0.000 0.801 546 E CB 0.035 29.739 29.700 0.006 0.000 0.750 546 E HN 0.209 nan 8.360 nan 0.000 0.452 547 K N 0.196 120.545 120.400 -0.085 0.000 2.097 547 K HA -0.006 4.312 4.320 -0.004 0.000 0.205 547 K C 2.305 178.737 176.600 -0.279 0.000 1.050 547 K CA 1.196 57.270 56.287 -0.356 0.000 0.938 547 K CB -0.049 31.962 32.500 -0.816 0.000 0.718 547 K HN -0.040 nan 8.250 nan 0.000 0.442 548 S N 0.839 116.553 115.700 0.023 0.000 2.368 548 S HA -0.128 4.340 4.470 -0.004 0.000 0.224 548 S C 1.906 176.609 174.600 0.172 0.000 1.029 548 S CA 0.980 59.318 58.200 0.230 0.000 0.988 548 S CB -0.125 63.202 63.200 0.211 0.000 0.838 548 S HN 0.296 nan 8.310 nan 0.000 0.462 549 R N 0.977 121.537 120.500 0.100 0.000 2.081 549 R HA -0.078 4.260 4.340 -0.004 0.000 0.235 549 R C 2.560 178.902 176.300 0.069 0.000 1.131 549 R CA 1.626 57.773 56.100 0.078 0.000 0.960 549 R CB -0.557 29.777 30.300 0.057 0.000 0.856 549 R HN 0.375 nan 8.270 nan 0.000 0.436 550 S N -0.399 115.332 115.700 0.053 0.000 2.359 550 S HA -0.228 4.240 4.470 -0.004 0.000 0.224 550 S C 1.818 176.471 174.600 0.090 0.000 1.035 550 S CA 1.441 59.673 58.200 0.054 0.000 1.018 550 S CB -0.491 62.724 63.200 0.024 0.000 0.876 550 S HN 0.563 nan 8.310 nan 0.000 0.448 551 Y N 1.747 122.051 120.300 0.006 0.000 2.133 551 Y HA -0.096 4.452 4.550 -0.005 0.000 0.287 551 Y C 2.448 178.396 175.900 0.079 0.000 1.134 551 Y CA 2.233 60.375 58.100 0.071 0.000 1.133 551 Y CB -0.942 37.634 38.460 0.193 0.000 0.987 551 Y HN 0.363 nan 8.280 nan 0.000 0.502 552 Q N -0.102 119.684 119.800 -0.025 0.000 2.061 552 Q HA -0.215 4.122 4.340 -0.004 0.000 0.204 552 Q C 2.132 178.070 176.000 -0.103 0.000 0.984 552 Q CA 1.879 57.611 55.803 -0.118 0.000 0.846 552 Q CB -0.161 28.595 28.738 0.029 0.000 0.902 552 Q HN 0.450 nan 8.270 nan 0.000 0.421 553 E N 0.101 120.288 120.200 -0.020 0.000 2.153 553 E HA -0.158 4.189 4.350 -0.004 0.000 0.194 553 E C 2.183 178.808 176.600 0.042 0.000 0.988 553 E CA 1.442 57.850 56.400 0.014 0.000 0.811 553 E CB -0.229 29.497 29.700 0.044 0.000 0.746 553 E HN 0.392 nan 8.360 nan 0.000 0.466 554 S N 0.761 116.475 115.700 0.024 0.000 2.383 554 S HA -0.088 4.380 4.470 -0.004 0.000 0.227 554 S C 1.910 176.589 174.600 0.131 0.000 1.026 554 S CA 0.475 58.758 58.200 0.139 0.000 0.981 554 S CB -0.029 63.151 63.200 -0.033 0.000 0.818 554 S HN 0.052 nan 8.310 nan 0.000 0.472 555 R N 1.898 122.335 120.500 -0.105 0.000 2.081 555 R HA 0.098 4.436 4.340 -0.004 0.000 0.235 555 R C 2.342 178.629 176.300 -0.021 0.000 1.131 555 R CA 1.472 57.508 56.100 -0.107 0.000 0.960 555 R CB -0.708 29.427 30.300 -0.275 0.000 0.856 555 R HN 0.589 nan 8.270 nan 0.000 0.436 556 K N 0.470 120.852 120.400 -0.030 0.000 2.026 556 K HA -0.029 4.289 4.320 -0.004 0.000 0.208 556 K C 2.194 178.779 176.600 -0.024 0.000 1.048 556 K CA 1.425 57.699 56.287 -0.022 0.000 0.929 556 K CB -0.240 32.247 32.500 -0.022 0.000 0.713 556 K HN 0.110 nan 8.250 nan 0.000 0.439 557 A N 1.772 124.597 122.820 0.008 0.000 1.908 557 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 557 A C 2.420 179.897 177.584 -0.178 0.000 1.181 557 A CA 1.949 53.945 52.037 -0.069 0.000 0.627 557 A CB -0.745 18.272 19.000 0.027 0.000 0.818 557 A HN 0.353 nan 8.150 nan 0.000 0.445 558 A N -0.341 122.499 122.820 0.034 0.000 1.902 558 A HA -0.034 4.284 4.320 -0.004 0.000 0.217 558 A C 2.178 179.778 177.584 0.027 0.000 1.181 558 A CA 1.492 53.619 52.037 0.150 0.000 0.623 558 A CB -0.596 18.650 19.000 0.410 0.000 0.818 558 A HN 0.473 nan 8.150 nan 0.000 0.443 559 L N -0.562 120.662 121.223 0.002 0.000 2.046 559 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 559 L C 2.558 179.375 176.870 -0.087 0.000 1.077 559 L CA 1.151 55.976 54.840 -0.024 0.000 0.747 559 L CB -0.571 41.474 42.059 -0.023 0.000 0.896 559 L HN 0.254 nan 8.230 nan 0.000 0.432 560 V N 0.098 119.931 119.914 -0.135 0.000 2.261 560 V HA -0.283 3.834 4.120 -0.004 0.000 0.246 560 V C 2.206 178.137 176.094 -0.270 0.000 1.047 560 V CA 1.977 64.172 62.300 -0.175 0.000 1.015 560 V CB -0.691 31.030 31.823 -0.171 0.000 0.642 560 V HN 0.495 nan 8.190 nan 0.000 0.446 561 N N 0.074 118.487 118.700 -0.480 0.000 2.188 561 N HA -0.070 4.668 4.740 -0.004 0.000 0.184 561 N C 1.795 177.057 175.510 -0.413 0.000 1.018 561 N CA 1.159 53.762 53.050 -0.745 0.000 0.858 561 N CB -0.430 36.944 38.487 -1.855 0.000 0.989 561 N HN 0.389 nan 8.380 nan 0.000 0.426 562 L N 0.283 121.408 121.223 -0.162 0.000 2.012 562 L HA -0.109 4.229 4.340 -0.004 0.000 0.210 562 L C 2.414 179.265 176.870 -0.030 0.000 1.073 562 L CA 1.545 56.413 54.840 0.048 0.000 0.748 562 L CB -0.830 41.285 42.059 0.094 0.000 0.891 562 L HN 0.225 nan 8.230 nan 0.000 0.431 563 G N -0.156 108.601 108.800 -0.071 0.000 2.402 563 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.216 563 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.216 563 G C 1.574 176.434 174.900 -0.067 0.000 1.162 563 G CA 0.538 45.599 45.100 -0.065 0.000 0.777 563 G HN 0.279 nan 8.290 nan 0.000 0.539 564 I N 1.219 121.732 120.570 -0.095 0.000 2.315 564 I HA -0.046 4.122 4.170 -0.004 0.000 0.248 564 I C 3.006 179.110 176.117 -0.022 0.000 1.117 564 I CA 0.949 62.207 61.300 -0.071 0.000 1.404 564 I CB -0.279 37.648 38.000 -0.122 0.000 1.071 564 I HN 0.245 nan 8.210 nan 0.000 0.419 565 G N -0.475 108.301 108.800 -0.040 0.000 2.421 565 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.217 565 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.217 565 G C 1.746 176.675 174.900 0.048 0.000 1.143 565 G CA 0.900 46.023 45.100 0.038 0.000 0.784 565 G HN 0.373 nan 8.290 nan 0.000 0.541 566 S N 0.123 115.814 115.700 -0.015 0.000 2.353 566 S HA -0.066 4.402 4.470 -0.004 0.000 0.222 566 S C 2.445 176.981 174.600 -0.107 0.000 1.035 566 S CA 1.233 59.386 58.200 -0.078 0.000 1.025 566 S CB -0.320 62.827 63.200 -0.088 0.000 0.902 566 S HN 0.326 nan 8.310 nan 0.000 0.440 567 L N -0.254 120.928 121.223 -0.068 0.000 2.012 567 L HA -0.075 4.262 4.340 -0.004 0.000 0.210 567 L C 2.350 179.183 176.870 -0.060 0.000 1.073 567 L CA 1.854 56.645 54.840 -0.082 0.000 0.748 567 L CB -0.602 41.443 42.059 -0.024 0.000 0.891 567 L HN 0.386 nan 8.230 nan 0.000 0.431 568 F N 0.905 120.801 119.950 -0.090 0.000 2.134 568 F HA -0.235 4.290 4.527 -0.003 0.000 0.299 568 F C 2.534 178.302 175.800 -0.053 0.000 1.097 568 F CA 1.870 59.838 58.000 -0.053 0.000 1.264 568 F CB -0.091 38.890 39.000 -0.031 0.000 1.001 568 F HN 0.117 nan 8.300 nan 0.000 0.479 569 T N -2.628 111.956 114.554 0.050 0.000 3.122 569 T HA 0.037 4.385 4.350 -0.004 0.000 0.250 569 T C 1.570 176.162 174.700 -0.180 0.000 1.067 569 T CA 0.356 62.460 62.100 0.006 0.000 0.966 569 T CB -0.190 68.747 68.868 0.115 0.000 1.002 569 T HN 0.228 nan 8.240 nan 0.000 0.542 570 M N 1.918 121.303 119.600 -0.359 0.000 2.103 570 M HA 0.011 4.488 4.480 -0.004 0.000 0.255 570 M C 0.546 176.385 176.300 -0.769 0.000 1.074 570 M CA 1.622 56.497 55.300 -0.708 0.000 1.090 570 M CB -0.814 31.107 32.600 -1.131 0.000 1.325 570 M HN 0.434 nan 8.290 nan 0.000 0.403 571 F N -0.869 119.042 119.950 -0.064 0.000 2.708 571 F HA 0.333 4.857 4.527 -0.004 0.000 0.300 571 F C 0.259 176.045 175.800 -0.023 0.000 1.118 571 F CA -0.857 57.114 58.000 -0.049 0.000 1.307 571 F CB -0.314 38.653 39.000 -0.056 0.000 0.986 571 F HN -0.014 nan 8.300 nan 0.000 0.522 572 E N 2.242 122.486 120.200 0.072 0.000 2.366 572 E HA 0.140 4.488 4.350 -0.004 0.000 0.266 572 E C 0.352 177.057 176.600 0.174 0.000 1.015 572 E CA 0.258 56.740 56.400 0.138 0.000 0.906 572 E CB 0.361 30.210 29.700 0.248 0.000 0.979 572 E HN 0.425 nan 8.360 nan 0.000 0.443 573 N N 5.627 124.408 118.700 0.135 0.000 2.405 573 N HA 0.011 4.748 4.740 -0.004 0.000 0.260 573 N C -0.868 174.740 175.510 0.164 0.000 1.152 573 N CA -0.378 52.746 53.050 0.124 0.000 0.948 573 N CB 0.308 38.834 38.487 0.064 0.000 1.111 573 N HN 0.509 nan 8.380 nan 0.000 0.485 574 W N 2.735 123.990 121.300 -0.075 0.000 2.422 574 W HA 0.223 4.880 4.660 -0.005 0.000 0.349 574 W C -0.697 175.771 176.519 -0.086 0.000 1.062 574 W CA -0.248 57.028 57.345 -0.116 0.000 1.497 574 W CB 0.787 30.144 29.460 -0.171 0.000 1.407 574 W HN 0.877 nan 8.180 nan 0.000 0.393 575 D N 2.206 122.541 120.400 -0.110 0.000 2.562 575 D HA 0.049 4.687 4.640 -0.004 0.000 0.246 575 D C -0.136 176.066 176.300 -0.163 0.000 1.347 575 D CA 0.027 53.972 54.000 -0.090 0.000 0.800 575 D CB -0.022 40.752 40.800 -0.044 0.000 1.111 575 D HN 0.063 nan 8.370 nan 0.000 0.508 576 S N -1.545 114.002 115.700 -0.255 0.000 2.596 576 S HA 0.378 4.846 4.470 -0.004 0.000 0.270 576 S C 0.306 174.811 174.600 -0.159 0.000 1.155 576 S CA -0.803 57.264 58.200 -0.221 0.000 0.827 576 S CB 0.438 63.575 63.200 -0.105 0.000 1.130 576 S HN -0.059 nan 8.310 nan 0.000 0.467 577 Y N 0.671 121.048 120.300 0.128 0.000 2.207 577 Y HA -0.133 4.414 4.550 -0.004 0.000 0.287 577 Y C 1.905 177.932 175.900 0.211 0.000 1.156 577 Y CA 1.289 59.505 58.100 0.193 0.000 1.182 577 Y CB -0.240 38.445 38.460 0.375 0.000 0.979 577 Y HN 0.611 nan 8.280 nan 0.000 0.521 578 D N 0.075 120.686 120.400 0.352 0.000 2.309 578 D HA -0.152 4.486 4.640 -0.004 0.000 0.212 578 D C 1.401 177.789 176.300 0.147 0.000 0.968 578 D CA 1.004 55.224 54.000 0.366 0.000 0.882 578 D CB -0.373 40.636 40.800 0.348 0.000 0.918 578 D HN 0.410 nan 8.370 nan 0.000 0.503 579 D N 0.026 120.292 120.400 -0.222 0.000 2.158 579 D HA -0.186 4.451 4.640 -0.004 0.000 0.197 579 D C 1.744 177.611 176.300 -0.722 0.000 0.995 579 D CA 0.812 54.375 54.000 -0.728 0.000 0.846 579 D CB -0.397 39.448 40.800 -1.592 0.000 0.941 579 D HN 0.392 nan 8.370 nan 0.000 0.456 580 Y N 0.535 120.584 120.300 -0.418 0.000 2.483 580 Y HA -0.144 4.403 4.550 -0.005 0.000 0.291 580 Y C 2.396 178.306 175.900 0.016 0.000 1.143 580 Y CA 0.825 58.868 58.100 -0.095 0.000 1.289 580 Y CB -0.257 37.982 38.460 -0.369 0.000 0.983 580 Y HN 0.239 nan 8.280 nan 0.000 0.556 581 H N -1.043 118.201 119.070 0.290 0.000 2.456 581 H HA -0.154 4.400 4.556 -0.004 0.000 0.296 581 H C 2.288 177.332 175.328 -0.474 0.000 1.079 581 H CA 1.489 57.486 56.048 -0.085 0.000 1.322 581 H CB -0.288 29.424 29.762 -0.083 0.000 1.388 581 H HN 0.380 nan 8.280 nan 0.000 0.538 582 I N 1.113 121.647 120.570 -0.060 0.000 2.335 582 I HA -0.232 3.936 4.170 -0.004 0.000 0.251 582 I C 2.074 178.157 176.117 -0.057 0.000 1.129 582 I CA 0.995 62.266 61.300 -0.048 0.000 1.402 582 I CB -0.266 37.801 38.000 0.113 0.000 1.069 582 I HN 0.097 nan 8.210 nan 0.000 0.424 583 L N -0.556 120.676 121.223 0.014 0.000 2.313 583 L HA -0.134 4.204 4.340 -0.004 0.000 0.214 583 L C 1.885 178.874 176.870 0.200 0.000 1.119 583 L CA 0.726 55.653 54.840 0.146 0.000 0.809 583 L CB -0.721 41.451 42.059 0.189 0.000 0.933 583 L HN 0.455 nan 8.230 nan 0.000 0.449 584 Y N -2.247 118.197 120.300 0.240 0.000 2.457 584 Y HA 0.212 4.759 4.550 -0.005 0.000 0.263 584 Y C 2.295 178.384 175.900 0.315 0.000 1.164 584 Y CA -0.509 57.731 58.100 0.233 0.000 1.274 584 Y CB -0.718 37.832 38.460 0.149 0.000 1.097 584 Y HN -0.080 nan 8.280 nan 0.000 0.523 585 R N 1.894 122.496 120.500 0.169 0.000 2.115 585 R HA -0.097 4.241 4.340 -0.004 0.000 0.226 585 R C 0.946 177.312 176.300 0.110 0.000 1.100 585 R CA 1.368 57.541 56.100 0.122 0.000 0.980 585 R CB -0.114 30.141 30.300 -0.074 0.000 0.875 585 R HN 0.535 nan 8.270 nan 0.000 0.445 586 N N -0.845 117.899 118.700 0.074 0.000 2.295 586 N HA -0.041 4.697 4.740 -0.004 0.000 0.221 586 N C -1.171 174.177 175.510 -0.270 0.000 1.129 586 N CA -0.098 52.876 53.050 -0.126 0.000 0.836 586 N CB 0.006 38.340 38.487 -0.255 0.000 1.040 586 N HN 0.061 nan 8.380 nan 0.000 0.494 587 W N 0.258 121.537 121.300 -0.036 0.000 2.689 587 W HA 0.529 5.186 4.660 -0.005 0.000 0.340 587 W C -0.074 176.436 176.519 -0.015 0.000 1.060 587 W CA -0.882 56.404 57.345 -0.098 0.000 1.218 587 W CB 1.077 30.500 29.460 -0.062 0.000 1.410 587 W HN -0.195 nan 8.180 nan 0.000 0.528 588 I N 4.629 125.312 120.570 0.188 0.000 2.281 588 I HA 0.103 4.270 4.170 -0.004 0.000 0.293 588 I C 0.426 176.760 176.117 0.363 0.000 1.085 588 I CA -0.024 61.416 61.300 0.234 0.000 1.257 588 I CB -0.127 38.002 38.000 0.215 0.000 1.430 588 I HN 0.571 nan 8.210 nan 0.000 0.489 589 L N 4.341 125.739 121.223 0.292 0.000 2.731 589 L HA 0.304 4.641 4.340 -0.004 0.000 0.240 589 L C 1.396 178.385 176.870 0.197 0.000 1.120 589 L CA 0.195 55.198 54.840 0.273 0.000 0.913 589 L CB 0.370 42.552 42.059 0.205 0.000 1.213 589 L HN 0.854 nan 8.230 nan 0.000 0.515 590 G N 0.411 109.314 108.800 0.173 0.000 2.132 590 G HA2 -0.038 3.919 3.960 -0.004 0.000 0.234 590 G HA3 -0.038 3.919 3.960 -0.004 0.000 0.234 590 G C 0.466 175.422 174.900 0.093 0.000 0.989 590 G CA -0.031 45.148 45.100 0.132 0.000 0.676 590 G HN 0.809 nan 8.290 nan 0.000 0.522 591 G N -2.035 106.816 108.800 0.085 0.000 2.453 591 G HA2 0.461 4.418 3.960 -0.004 0.000 0.665 591 G HA3 0.461 4.418 3.960 -0.004 0.000 0.665 591 G C -0.238 174.666 174.900 0.007 0.000 1.411 591 G CA 0.138 45.267 45.100 0.047 0.000 0.889 591 G HN 1.303 nan 8.290 nan 0.000 0.651 592 T N 3.463 118.005 114.554 -0.019 0.000 2.923 592 T HA 0.310 4.658 4.350 -0.004 0.000 0.304 592 T C -1.818 172.756 174.700 -0.211 0.000 1.044 592 T CA 0.576 62.585 62.100 -0.151 0.000 1.141 592 T CB 0.435 69.266 68.868 -0.062 0.000 1.023 592 T HN 0.445 nan 8.240 nan 0.000 0.533 593 P HA 0.006 nan 4.420 nan 0.000 0.260 593 P C 0.875 178.107 177.300 -0.113 0.000 1.172 593 P CA 0.071 63.051 63.100 -0.200 0.000 0.760 593 P CB 0.186 31.741 31.700 -0.242 0.000 0.773 594 N N 3.190 121.864 118.700 -0.043 0.000 2.573 594 N HA -0.102 4.635 4.740 -0.004 0.000 0.187 594 N C 0.752 176.205 175.510 -0.096 0.000 1.107 594 N CA 0.465 53.477 53.050 -0.063 0.000 0.918 594 N CB -0.188 38.280 38.487 -0.032 0.000 0.966 594 N HN 0.282 nan 8.380 nan 0.000 0.448 595 M N 0.131 119.718 119.600 -0.022 0.000 2.428 595 M HA 0.235 4.712 4.480 -0.004 0.000 0.239 595 M C 2.005 178.380 176.300 0.125 0.000 1.121 595 M CA -0.054 55.265 55.300 0.031 0.000 1.019 595 M CB -0.242 32.432 32.600 0.123 0.000 1.485 595 M HN 0.284 nan 8.290 nan 0.000 0.484 596 A N 1.697 124.541 122.820 0.041 0.000 1.940 596 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 596 A C 1.622 179.270 177.584 0.108 0.000 1.176 596 A CA 2.228 54.262 52.037 -0.005 0.000 0.631 596 A CB -0.651 18.354 19.000 0.008 0.000 0.814 596 A HN 0.574 nan 8.150 nan 0.000 0.446 597 D N -0.965 119.463 120.400 0.047 0.000 2.349 597 D HA -0.068 4.569 4.640 -0.004 0.000 0.215 597 D C 1.302 177.668 176.300 0.110 0.000 1.016 597 D CA 0.854 54.885 54.000 0.051 0.000 0.870 597 D CB -0.259 40.511 40.800 -0.050 0.000 0.917 597 D HN 0.729 nan 8.370 nan 0.000 0.524 598 R N -0.317 120.236 120.500 0.089 0.000 2.526 598 R HA 0.103 4.440 4.340 -0.004 0.000 0.346 598 R C 1.526 177.810 176.300 -0.028 0.000 0.926 598 R CA -0.479 55.563 56.100 -0.096 0.000 1.147 598 R CB -1.231 28.774 30.300 -0.492 0.000 1.629 598 R HN 0.146 nan 8.270 nan 0.000 0.516 599 W N 3.100 124.502 121.300 0.169 0.000 2.321 599 W HA -0.214 4.443 4.660 -0.005 0.000 0.285 599 W C 0.705 177.372 176.519 0.245 0.000 1.213 599 W CA 1.704 59.197 57.345 0.246 0.000 1.205 599 W CB -0.945 28.719 29.460 0.340 0.000 1.134 599 W HN 0.289 nan 8.180 nan 0.000 0.549 600 H N -0.005 118.348 119.070 -1.195 0.000 2.553 600 H HA 0.316 4.869 4.556 -0.005 0.000 0.265 600 H C -0.418 174.619 175.328 -0.485 0.000 0.964 600 H CA 0.179 55.427 56.048 -1.333 0.000 1.156 600 H CB -0.741 28.017 29.762 -1.674 0.000 1.411 600 H HN 0.193 nan 8.280 nan 0.000 0.558 601 E N 1.650 121.466 120.200 -0.640 0.000 2.259 601 E HA 0.022 4.369 4.350 -0.004 0.000 0.281 601 E C 0.076 176.659 176.600 -0.029 0.000 1.027 601 E CA -0.506 55.707 56.400 -0.312 0.000 0.838 601 E CB 1.246 30.846 29.700 -0.167 0.000 1.066 601 E HN 0.119 nan 8.360 nan 0.000 0.401 602 D N 2.156 122.565 120.400 0.015 0.000 2.149 602 D HA -0.193 4.444 4.640 -0.004 0.000 0.198 602 D C 1.756 178.155 176.300 0.165 0.000 0.990 602 D CA 1.161 55.254 54.000 0.155 0.000 0.839 602 D CB 0.020 40.922 40.800 0.170 0.000 0.948 602 D HN 0.405 nan 8.370 nan 0.000 0.460 603 R N -0.370 120.117 120.500 -0.022 0.000 2.091 603 R HA -0.155 4.182 4.340 -0.004 0.000 0.238 603 R C 2.053 178.174 176.300 -0.298 0.000 1.136 603 R CA 1.333 57.293 56.100 -0.234 0.000 0.959 603 R CB -0.370 29.596 30.300 -0.558 0.000 0.856 603 R HN 0.262 nan 8.270 nan 0.000 0.437 604 W N -0.557 120.778 121.300 0.057 0.000 2.518 604 W HA -0.019 4.639 4.660 -0.003 0.000 0.273 604 W C 1.895 178.548 176.519 0.224 0.000 1.247 604 W CA -0.175 57.216 57.345 0.077 0.000 1.288 604 W CB -0.316 29.117 29.460 -0.045 0.000 1.107 604 W HN 0.069 nan 8.180 nan 0.000 0.586 605 F N 1.182 121.297 119.950 0.275 0.000 2.102 605 F HA -0.087 4.437 4.527 -0.004 0.000 0.298 605 F C 2.278 178.345 175.800 0.445 0.000 1.105 605 F CA 2.314 60.494 58.000 0.300 0.000 1.239 605 F CB -0.805 38.329 39.000 0.223 0.000 0.991 605 F HN -0.142 nan 8.300 nan 0.000 0.474 606 G N -1.499 107.629 108.800 0.547 0.000 2.408 606 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.217 606 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.217 606 G C 1.556 176.602 174.900 0.244 0.000 1.150 606 G CA 0.774 46.166 45.100 0.486 0.000 0.776 606 G HN 0.522 nan 8.290 nan 0.000 0.542 607 Y N 1.265 121.591 120.300 0.043 0.000 2.193 607 Y HA -0.199 4.348 4.550 -0.005 0.000 0.285 607 Y C 2.813 178.723 175.900 0.016 0.000 1.166 607 Y CA 2.210 60.303 58.100 -0.013 0.000 1.181 607 Y CB 0.009 38.508 38.460 0.064 0.000 0.976 607 Y HN 0.301 nan 8.280 nan 0.000 0.520 608 Q N -1.408 118.457 119.800 0.109 0.000 2.435 608 Q HA -0.071 4.267 4.340 -0.004 0.000 0.207 608 Q C 1.494 177.285 176.000 -0.348 0.000 0.956 608 Q CA 0.589 56.344 55.803 -0.079 0.000 0.917 608 Q CB -0.134 28.533 28.738 -0.119 0.000 0.997 608 Q HN 0.510 nan 8.270 nan 0.000 0.497 609 F N -0.242 119.523 119.950 -0.308 0.000 2.558 609 F HA -0.047 4.478 4.527 -0.004 0.000 0.298 609 F C 1.596 177.104 175.800 -0.486 0.000 1.119 609 F CA 0.786 58.539 58.000 -0.411 0.000 1.451 609 F CB 0.219 38.828 39.000 -0.651 0.000 1.091 609 F HN 0.028 nan 8.300 nan 0.000 0.563 610 L N -1.181 119.788 121.223 -0.424 0.000 2.286 610 L HA 0.086 4.423 4.340 -0.004 0.000 0.203 610 L C 1.162 177.904 176.870 -0.213 0.000 1.068 610 L CA 0.645 55.135 54.840 -0.584 0.000 0.811 610 L CB -0.181 41.390 42.059 -0.812 0.000 0.989 610 L HN -0.031 nan 8.230 nan 0.000 0.467 611 N N -0.223 118.310 118.700 -0.278 0.000 2.194 611 N HA 0.173 4.910 4.740 -0.004 0.000 0.231 611 N C 0.491 176.176 175.510 0.292 0.000 1.247 611 N CA 0.253 53.275 53.050 -0.047 0.000 0.884 611 N CB 1.533 39.828 38.487 -0.319 0.000 1.146 611 N HN 0.191 nan 8.380 nan 0.000 0.516 612 G N 0.071 108.930 108.800 0.098 0.000 2.695 612 G HA2 0.490 4.448 3.960 -0.004 0.000 0.213 612 G HA3 0.490 4.448 3.960 -0.004 0.000 0.213 612 G C 0.818 175.660 174.900 -0.097 0.000 1.406 612 G CA 0.253 45.430 45.100 0.128 0.000 1.049 612 G HN 0.078 nan 8.290 nan 0.000 0.573 613 A N -1.160 121.385 122.820 -0.458 0.000 2.119 613 A HA 0.127 4.445 4.320 -0.004 0.000 0.216 613 A C 1.377 178.595 177.584 -0.610 0.000 1.152 613 A CA 0.860 52.433 52.037 -0.773 0.000 0.708 613 A CB -0.245 17.849 19.000 -1.512 0.000 0.805 613 A HN 0.524 nan 8.150 nan 0.000 0.460 614 N N 0.046 118.461 118.700 -0.474 0.000 2.696 614 N HA 0.144 4.882 4.740 -0.004 0.000 0.308 614 N C -2.532 172.889 175.510 -0.149 0.000 1.915 614 N CA -0.991 51.955 53.050 -0.174 0.000 0.906 614 N CB 1.009 39.453 38.487 -0.073 0.000 1.284 614 N HN 0.132 nan 8.380 nan 0.000 0.488 615 P HA 0.044 nan 4.420 nan 0.000 0.258 615 P C 1.021 178.262 177.300 -0.098 0.000 1.403 615 P CA 0.292 63.255 63.100 -0.227 0.000 0.826 615 P CB -0.005 31.437 31.700 -0.430 0.000 1.414 616 V N -4.346 115.553 119.914 -0.025 0.000 3.578 616 V HA 0.245 4.362 4.120 -0.004 0.000 0.290 616 V C 1.639 177.784 176.094 0.085 0.000 1.376 616 V CA 0.172 62.523 62.300 0.084 0.000 1.083 616 V CB -0.416 31.485 31.823 0.130 0.000 0.911 616 V HN 0.038 nan 8.190 nan 0.000 0.433 617 I N -0.496 120.074 120.570 0.000 0.000 4.032 617 I HA 0.377 4.544 4.170 -0.004 0.000 0.313 617 I C 0.865 176.915 176.117 -0.111 0.000 1.272 617 I CA -0.214 61.013 61.300 -0.121 0.000 1.307 617 I CB 0.952 38.675 38.000 -0.461 0.000 1.155 617 I HN 0.329 nan 8.210 nan 0.000 0.431 618 L N 2.594 123.769 121.223 -0.079 0.000 2.540 618 L HA 0.164 4.502 4.340 -0.004 0.000 0.276 618 L C 0.208 177.092 176.870 0.024 0.000 1.212 618 L CA 1.067 55.857 54.840 -0.083 0.000 0.893 618 L CB 0.427 42.361 42.059 -0.208 0.000 1.138 618 L HN 0.399 nan 8.230 nan 0.000 0.491 619 T N 2.758 117.363 114.554 0.086 0.000 2.906 619 T HA 0.459 4.806 4.350 -0.004 0.000 0.295 619 T C -0.156 174.655 174.700 0.186 0.000 1.075 619 T CA -1.080 61.101 62.100 0.134 0.000 1.005 619 T CB 1.066 69.969 68.868 0.060 0.000 1.136 619 T HN 0.719 nan 8.240 nan 0.000 0.498 620 R N 0.145 120.713 120.500 0.114 0.000 2.537 620 R HA 0.369 4.706 4.340 -0.004 0.000 0.280 620 R C -0.474 175.712 176.300 -0.190 0.000 1.058 620 R CA -0.469 55.471 56.100 -0.267 0.000 1.057 620 R CB -0.000 30.180 30.300 -0.200 0.000 0.973 620 R HN 0.801 nan 8.270 nan 0.000 0.438 621 C N 5.125 124.264 119.300 -0.269 0.000 2.255 621 C HA 0.283 4.740 4.460 -0.004 0.000 0.326 621 C C 0.345 175.263 174.990 -0.120 0.000 1.258 621 C CA -0.679 58.272 59.018 -0.112 0.000 1.676 621 C CB 0.026 27.735 27.740 -0.051 0.000 2.314 621 C HN 0.829 nan 8.230 nan 0.000 0.509 622 D N 3.201 123.555 120.400 -0.075 0.000 2.369 622 D HA 0.331 4.969 4.640 -0.004 0.000 0.211 622 D C 0.360 176.634 176.300 -0.045 0.000 1.077 622 D CA 0.677 54.636 54.000 -0.067 0.000 0.842 622 D CB 0.814 41.581 40.800 -0.055 0.000 0.947 622 D HN 0.791 nan 8.370 nan 0.000 0.509 623 A N 0.315 123.117 122.820 -0.030 0.000 2.582 623 A HA 0.362 4.679 4.320 -0.004 0.000 0.297 623 A C -1.127 176.454 177.584 -0.005 0.000 1.059 623 A CA -0.681 51.342 52.037 -0.022 0.000 0.705 623 A CB 0.907 19.899 19.000 -0.014 0.000 1.279 623 A HN -0.054 nan 8.150 nan 0.000 0.404 624 L N 2.146 123.359 121.223 -0.017 0.000 2.490 624 L HA 0.237 4.574 4.340 -0.004 0.000 0.274 624 L C -1.837 175.061 176.870 0.047 0.000 1.201 624 L CA -0.554 54.287 54.840 0.003 0.000 0.869 624 L CB -0.259 41.752 42.059 -0.080 0.000 1.123 624 L HN 0.491 nan 8.230 nan 0.000 0.484 625 P HA 0.020 nan 4.420 nan 0.000 0.267 625 P C 0.785 178.146 177.300 0.101 0.000 1.200 625 P CA -0.073 63.096 63.100 0.114 0.000 0.772 625 P CB 0.571 32.368 31.700 0.161 0.000 0.855 626 S N 1.688 117.428 115.700 0.067 0.000 2.419 626 S HA -0.205 4.263 4.470 -0.004 0.000 0.233 626 S C 1.120 175.761 174.600 0.068 0.000 1.016 626 S CA 1.378 59.608 58.200 0.050 0.000 0.974 626 S CB -1.207 62.014 63.200 0.034 0.000 0.786 626 S HN 0.689 nan 8.310 nan 0.000 0.492 627 N N -0.532 118.224 118.700 0.094 0.000 2.370 627 N HA 0.126 4.864 4.740 -0.004 0.000 0.198 627 N C -0.244 175.381 175.510 0.192 0.000 1.156 627 N CA -0.306 52.805 53.050 0.103 0.000 0.839 627 N CB -0.043 38.487 38.487 0.071 0.000 0.989 627 N HN 0.371 nan 8.380 nan 0.000 0.468 628 F N 1.920 121.866 119.950 -0.008 0.000 2.660 628 F HA 0.459 4.984 4.527 -0.004 0.000 0.352 628 F C -2.795 172.982 175.800 -0.038 0.000 1.257 628 F CA -3.382 54.606 58.000 -0.021 0.000 1.200 628 F CB 1.397 40.394 39.000 -0.005 0.000 1.473 628 F HN -0.008 nan 8.300 nan 0.000 0.561 629 P HA 0.129 nan 4.420 nan 0.000 0.214 629 P C -0.429 176.755 177.300 -0.194 0.000 1.826 629 P CA 0.158 63.205 63.100 -0.089 0.000 0.977 629 P CB 0.561 32.257 31.700 -0.007 0.000 1.930 630 V N 2.333 121.994 119.914 -0.423 0.000 2.555 630 V HA 0.211 4.328 4.120 -0.004 0.000 0.286 630 V C 1.322 177.366 176.094 -0.083 0.000 1.044 630 V CA 0.405 62.457 62.300 -0.413 0.000 1.026 630 V CB 0.812 32.237 31.823 -0.662 0.000 0.981 630 V HN 0.464 nan 8.190 nan 0.000 0.480 631 T N 0.735 115.425 114.554 0.226 0.000 2.940 631 T HA 0.309 4.656 4.350 -0.004 0.000 0.288 631 T C 0.902 175.593 174.700 -0.015 0.000 1.045 631 T CA -0.501 61.625 62.100 0.044 0.000 1.018 631 T CB 1.306 70.162 68.868 -0.020 0.000 1.151 631 T HN 0.410 nan 8.240 nan 0.000 0.529 632 N N 0.707 119.365 118.700 -0.069 0.000 2.137 632 N HA -0.156 4.582 4.740 -0.004 0.000 0.190 632 N C 2.239 177.682 175.510 -0.112 0.000 1.017 632 N CA 2.469 55.464 53.050 -0.092 0.000 0.859 632 N CB -0.581 37.851 38.487 -0.093 0.000 1.002 632 N HN 0.859 nan 8.380 nan 0.000 0.428 633 E N -0.020 120.091 120.200 -0.149 0.000 2.153 633 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 633 E C 1.802 178.277 176.600 -0.207 0.000 0.988 633 E CA 1.564 57.845 56.400 -0.199 0.000 0.811 633 E CB -1.087 28.468 29.700 -0.241 0.000 0.746 633 E HN 0.627 nan 8.360 nan 0.000 0.466 634 H N -0.741 118.257 119.070 -0.120 0.000 2.389 634 H HA -0.001 4.553 4.556 -0.004 0.000 0.299 634 H C 2.271 177.533 175.328 -0.111 0.000 1.081 634 H CA 2.201 58.180 56.048 -0.114 0.000 1.345 634 H CB 0.287 29.971 29.762 -0.129 0.000 1.393 634 H HN 0.518 nan 8.280 nan 0.000 0.520 635 V N -1.836 118.076 119.914 -0.004 0.000 3.556 635 V HA 0.131 4.249 4.120 -0.004 0.000 0.287 635 V C 1.634 177.653 176.094 -0.124 0.000 1.422 635 V CA 0.504 62.768 62.300 -0.060 0.000 1.038 635 V CB 0.104 31.875 31.823 -0.086 0.000 0.850 635 V HN 0.066 nan 8.190 nan 0.000 0.437 636 N N 2.534 121.149 118.700 -0.142 0.000 2.149 636 N HA -0.125 4.613 4.740 -0.004 0.000 0.188 636 N C 1.786 177.184 175.510 -0.186 0.000 1.019 636 N CA 1.972 54.923 53.050 -0.165 0.000 0.857 636 N CB -0.295 38.103 38.487 -0.149 0.000 0.997 636 N HN 0.608 nan 8.380 nan 0.000 0.426 637 A N -1.046 121.621 122.820 -0.255 0.000 2.131 637 A HA -0.047 4.270 4.320 -0.004 0.000 0.220 637 A C 2.186 179.668 177.584 -0.171 0.000 1.158 637 A CA 1.624 53.445 52.037 -0.360 0.000 0.665 637 A CB -0.431 18.027 19.000 -0.903 0.000 0.795 637 A HN 0.348 nan 8.150 nan 0.000 0.460 638 S N -0.892 114.777 115.700 -0.051 0.000 2.503 638 S HA 0.279 4.746 4.470 -0.004 0.000 0.217 638 S C 0.588 175.159 174.600 -0.048 0.000 0.999 638 S CA -0.272 57.959 58.200 0.052 0.000 0.914 638 S CB -0.153 63.086 63.200 0.065 0.000 0.782 638 S HN 0.469 nan 8.310 nan 0.000 0.520 639 L N 2.714 123.800 121.223 -0.228 0.000 2.417 639 L HA 0.276 4.614 4.340 -0.004 0.000 0.268 639 L C 0.339 177.166 176.870 -0.072 0.000 1.158 639 L CA -0.170 54.415 54.840 -0.425 0.000 0.819 639 L CB 0.407 42.194 42.059 -0.453 0.000 1.112 639 L HN 0.215 nan 8.230 nan 0.000 0.458 640 D N -0.377 120.095 120.400 0.120 0.000 2.704 640 D HA 0.049 4.687 4.640 -0.004 0.000 0.291 640 D C 0.703 177.070 176.300 0.111 0.000 1.610 640 D CA -0.370 53.697 54.000 0.112 0.000 0.807 640 D CB 0.145 41.020 40.800 0.125 0.000 1.233 640 D HN 0.361 nan 8.370 nan 0.000 0.445 641 R N 0.175 120.759 120.500 0.140 0.000 2.432 641 R HA 0.486 4.824 4.340 -0.004 0.000 0.260 641 R C 1.090 177.425 176.300 0.059 0.000 0.935 641 R CA 0.401 56.558 56.100 0.096 0.000 1.080 641 R CB 0.865 31.244 30.300 0.131 0.000 1.155 641 R HN 0.202 nan 8.270 nan 0.000 0.531 642 G N 1.301 110.121 108.800 0.034 0.000 2.176 642 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.232 642 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.232 642 G C -0.064 174.839 174.900 0.005 0.000 0.986 642 G CA -0.161 44.947 45.100 0.013 0.000 0.643 642 G HN 0.227 nan 8.290 nan 0.000 0.522 643 K N 0.065 120.470 120.400 0.009 0.000 2.295 643 K HA 0.535 4.852 4.320 -0.004 0.000 0.239 643 K C -0.257 176.316 176.600 -0.044 0.000 0.991 643 K CA -1.099 55.187 56.287 -0.003 0.000 0.845 643 K CB 1.034 33.554 32.500 0.034 0.000 1.197 643 K HN 0.064 nan 8.250 nan 0.000 0.441 644 N N 0.879 119.549 118.700 -0.050 0.000 2.405 644 N HA 0.068 4.805 4.740 -0.004 0.000 0.269 644 N C 0.957 176.415 175.510 -0.086 0.000 1.249 644 N CA -0.377 52.626 53.050 -0.077 0.000 0.974 644 N CB 0.455 38.902 38.487 -0.066 0.000 1.204 644 N HN 0.429 nan 8.380 nan 0.000 0.565 645 L N 1.352 122.513 121.223 -0.104 0.000 2.012 645 L HA -0.201 4.136 4.340 -0.004 0.000 0.210 645 L C 1.774 178.604 176.870 -0.067 0.000 1.073 645 L CA 1.958 56.736 54.840 -0.103 0.000 0.748 645 L CB -0.843 41.152 42.059 -0.107 0.000 0.891 645 L HN 0.652 nan 8.230 nan 0.000 0.431 646 D N -0.847 119.517 120.400 -0.060 0.000 2.133 646 D HA -0.282 4.355 4.640 -0.004 0.000 0.195 646 D C 1.786 178.062 176.300 -0.039 0.000 0.997 646 D CA 2.031 56.002 54.000 -0.048 0.000 0.840 646 D CB -0.587 40.186 40.800 -0.044 0.000 0.947 646 D HN 0.613 nan 8.370 nan 0.000 0.452 647 E N 0.074 120.255 120.200 -0.032 0.000 2.107 647 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 647 E C 2.128 178.725 176.600 -0.005 0.000 0.982 647 E CA 0.679 57.068 56.400 -0.018 0.000 0.809 647 E CB 0.109 29.805 29.700 -0.007 0.000 0.756 647 E HN 0.271 nan 8.360 nan 0.000 0.459 648 E N 0.601 120.809 120.200 0.013 0.000 2.150 648 E HA -0.130 4.217 4.350 -0.004 0.000 0.193 648 E C 2.118 178.731 176.600 0.022 0.000 0.985 648 E CA 0.578 57.026 56.400 0.081 0.000 0.814 648 E CB -0.045 29.734 29.700 0.132 0.000 0.752 648 E HN 0.345 nan 8.360 nan 0.000 0.466 649 I N 1.067 121.625 120.570 -0.019 0.000 2.163 649 I HA -0.312 3.855 4.170 -0.004 0.000 0.243 649 I C 2.459 178.525 176.117 -0.085 0.000 1.085 649 I CA 1.323 62.588 61.300 -0.059 0.000 1.347 649 I CB -0.142 37.823 38.000 -0.058 0.000 1.044 649 I HN -0.055 nan 8.210 nan 0.000 0.408 650 K N -0.433 119.927 120.400 -0.068 0.000 2.147 650 K HA -0.165 4.152 4.320 -0.004 0.000 0.205 650 K C 1.409 177.948 176.600 -0.102 0.000 1.049 650 K CA 1.296 57.540 56.287 -0.072 0.000 0.936 650 K CB -0.642 31.829 32.500 -0.050 0.000 0.722 650 K HN 0.412 nan 8.250 nan 0.000 0.446 651 D N -0.862 119.457 120.400 -0.134 0.000 2.349 651 D HA 0.111 4.748 4.640 -0.004 0.000 0.224 651 D C 1.035 177.077 176.300 -0.429 0.000 1.029 651 D CA 0.895 54.740 54.000 -0.257 0.000 0.879 651 D CB 0.123 40.754 40.800 -0.281 0.000 0.906 651 D HN 0.449 nan 8.370 nan 0.000 0.528 652 G N 0.627 109.257 108.800 -0.284 0.000 2.182 652 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.248 652 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.248 652 G C 0.421 175.244 174.900 -0.128 0.000 1.042 652 G CA 0.127 45.090 45.100 -0.228 0.000 0.775 652 G HN 0.534 nan 8.290 nan 0.000 0.501 653 H N -1.160 117.959 119.070 0.082 0.000 2.672 653 H HA 0.354 4.908 4.556 -0.004 0.000 0.277 653 H C 0.723 176.217 175.328 0.277 0.000 1.074 653 H CA -0.643 55.551 56.048 0.243 0.000 1.173 653 H CB 0.827 30.726 29.762 0.228 0.000 1.558 653 H HN 0.314 nan 8.280 nan 0.000 0.539 654 I N 1.579 122.185 120.570 0.061 0.000 2.378 654 I HA 0.188 4.355 4.170 -0.004 0.000 0.291 654 I C -0.672 175.249 176.117 -0.327 0.000 0.992 654 I CA -0.547 60.788 61.300 0.058 0.000 1.154 654 I CB 0.545 38.567 38.000 0.037 0.000 1.315 654 I HN 0.108 nan 8.210 nan 0.000 0.448 655 Y N 5.888 126.296 120.300 0.181 0.000 2.602 655 Y HA 0.702 5.250 4.550 -0.004 0.000 0.342 655 Y C -0.026 176.017 175.900 0.239 0.000 1.029 655 Y CA -0.842 57.340 58.100 0.136 0.000 1.080 655 Y CB 2.738 41.219 38.460 0.035 0.000 1.284 655 Y HN 0.421 nan 8.280 nan 0.000 0.485 656 I N 1.461 122.207 120.570 0.294 0.000 2.918 656 I HA 0.674 4.841 4.170 -0.004 0.000 0.301 656 I C -1.732 174.481 176.117 0.159 0.000 1.312 656 I CA -1.090 60.385 61.300 0.291 0.000 1.007 656 I CB 1.937 40.062 38.000 0.208 0.000 1.281 656 I HN 0.471 nan 8.210 nan 0.000 0.440 657 V N 1.909 121.910 119.914 0.146 0.000 2.680 657 V HA 0.743 4.861 4.120 -0.004 0.000 0.309 657 V C -1.375 174.641 176.094 -0.129 0.000 1.052 657 V CA -0.342 61.913 62.300 -0.075 0.000 0.908 657 V CB 1.747 33.516 31.823 -0.091 0.000 1.001 657 V HN 0.743 nan 8.190 nan 0.000 0.431 658 D N 2.609 122.838 120.400 -0.285 0.000 2.476 658 D HA 0.426 5.063 4.640 -0.004 0.000 0.251 658 D C -0.678 175.473 176.300 -0.247 0.000 1.291 658 D CA -0.493 53.404 54.000 -0.171 0.000 0.939 658 D CB 1.313 42.063 40.800 -0.083 0.000 1.221 658 D HN 0.490 nan 8.370 nan 0.000 0.567 659 F N 2.801 122.737 119.950 -0.024 0.000 2.777 659 F HA 0.129 4.653 4.527 -0.005 0.000 0.291 659 F C 2.120 177.988 175.800 0.114 0.000 1.187 659 F CA -0.268 57.751 58.000 0.031 0.000 1.406 659 F CB 0.280 39.304 39.000 0.039 0.000 0.982 659 F HN 0.381 nan 8.300 nan 0.000 0.509 660 K N -0.976 119.537 120.400 0.189 0.000 2.281 660 K HA -0.162 4.155 4.320 -0.004 0.000 0.203 660 K C 1.890 178.617 176.600 0.211 0.000 1.046 660 K CA 1.438 57.821 56.287 0.159 0.000 0.938 660 K CB -0.735 31.819 32.500 0.091 0.000 0.737 660 K HN 0.312 nan 8.250 nan 0.000 0.458 661 V N 1.361 121.451 119.914 0.292 0.000 2.688 661 V HA -0.130 3.987 4.120 -0.004 0.000 0.256 661 V C 1.765 178.133 176.094 0.457 0.000 1.084 661 V CA 1.342 63.843 62.300 0.335 0.000 1.103 661 V CB -0.275 31.758 31.823 0.351 0.000 0.688 661 V HN 0.422 nan 8.190 nan 0.000 0.480 662 L N -0.379 121.113 121.223 0.447 0.000 2.492 662 L HA 0.092 4.429 4.340 -0.004 0.000 0.223 662 L C 0.898 177.883 176.870 0.191 0.000 1.132 662 L CA -0.086 54.948 54.840 0.323 0.000 0.850 662 L CB 0.012 42.193 42.059 0.204 0.000 0.966 662 L HN 0.099 nan 8.230 nan 0.000 0.454 663 V N 0.906 120.918 119.914 0.162 0.000 2.720 663 V HA 0.075 4.193 4.120 -0.004 0.000 0.307 663 V C 1.419 177.571 176.094 0.097 0.000 1.071 663 V CA 1.335 63.686 62.300 0.085 0.000 1.199 663 V CB 0.343 32.205 31.823 0.065 0.000 0.900 663 V HN 0.635 nan 8.190 nan 0.000 0.494 664 G N 3.272 112.107 108.800 0.058 0.000 2.175 664 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.244 664 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.244 664 G C 0.391 175.350 174.900 0.098 0.000 0.982 664 G CA 0.148 45.291 45.100 0.071 0.000 0.641 664 G HN 1.595 nan 8.290 nan 0.000 0.527 665 A N 0.203 123.087 122.820 0.108 0.000 2.440 665 A HA 0.595 4.913 4.320 -0.004 0.000 0.251 665 A C 0.535 178.189 177.584 0.116 0.000 1.089 665 A CA 0.794 52.900 52.037 0.115 0.000 0.779 665 A CB 0.434 19.456 19.000 0.037 0.000 1.022 665 A HN 0.618 nan 8.150 nan 0.000 0.492 666 K N 2.452 122.918 120.400 0.109 0.000 2.264 666 K HA 0.373 4.691 4.320 -0.004 0.000 0.277 666 K C -0.086 176.565 176.600 0.085 0.000 1.067 666 K CA -0.202 56.143 56.287 0.097 0.000 0.900 666 K CB 0.484 33.029 32.500 0.075 0.000 1.124 666 K HN 0.798 nan 8.250 nan 0.000 0.469 667 S N 2.992 118.735 115.700 0.072 0.000 2.687 667 S HA 0.181 4.649 4.470 -0.004 0.000 0.283 667 S C -0.299 174.315 174.600 0.022 0.000 1.170 667 S CA -0.855 57.371 58.200 0.044 0.000 1.008 667 S CB 0.504 63.709 63.200 0.007 0.000 1.026 667 S HN 0.568 nan 8.310 nan 0.000 0.541 668 Y N 1.186 121.433 120.300 -0.089 0.000 2.717 668 Y HA 0.332 4.880 4.550 -0.004 0.000 0.330 668 Y C 1.560 177.380 175.900 -0.133 0.000 1.217 668 Y CA 1.777 59.823 58.100 -0.090 0.000 1.506 668 Y CB -0.195 38.207 38.460 -0.097 0.000 1.268 668 Y HN 1.221 nan 8.280 nan 0.000 0.561 669 G N 2.457 111.104 108.800 -0.256 0.000 2.175 669 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.244 669 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.244 669 G C 0.869 175.687 174.900 -0.136 0.000 0.982 669 G CA 0.497 45.506 45.100 -0.152 0.000 0.641 669 G HN 2.018 nan 8.290 nan 0.000 0.527 670 G N -1.260 107.462 108.800 -0.130 0.000 2.352 670 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.204 670 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.204 670 G C -1.211 173.669 174.900 -0.033 0.000 1.004 670 G CA 0.372 45.426 45.100 -0.077 0.000 0.648 670 G HN 1.046 nan 8.290 nan 0.000 0.491 671 P HA 0.477 nan 4.420 nan 0.000 0.267 671 P C -0.276 177.153 177.300 0.214 0.000 1.200 671 P CA 0.109 63.225 63.100 0.027 0.000 0.772 671 P CB 1.451 32.950 31.700 -0.336 0.000 0.855 672 V N 4.182 124.291 119.914 0.325 0.000 2.444 672 V HA 0.204 4.322 4.120 -0.004 0.000 0.294 672 V C -0.014 176.179 176.094 0.165 0.000 1.022 672 V CA -0.854 61.582 62.300 0.227 0.000 0.850 672 V CB 1.622 33.521 31.823 0.126 0.000 0.992 672 V HN 0.389 nan 8.190 nan 0.000 0.426 673 L N 5.549 126.792 121.223 0.033 0.000 2.410 673 L HA 0.414 4.751 4.340 -0.004 0.000 0.273 673 L C 0.257 177.016 176.870 -0.185 0.000 1.152 673 L CA 0.912 55.558 54.840 -0.324 0.000 0.855 673 L CB 0.390 42.336 42.059 -0.188 0.000 1.129 673 L HN 0.722 nan 8.230 nan 0.000 0.463 674 E N 1.794 121.841 120.200 -0.255 0.000 2.316 674 E HA 0.190 4.537 4.350 -0.004 0.000 0.258 674 E C 0.160 176.695 176.600 -0.108 0.000 0.952 674 E CA -0.260 56.070 56.400 -0.117 0.000 0.818 674 E CB 0.990 30.643 29.700 -0.079 0.000 1.260 674 E HN 0.720 nan 8.360 nan 0.000 0.416 675 D N 0.728 121.098 120.400 -0.050 0.000 2.228 675 D HA -0.196 4.441 4.640 -0.004 0.000 0.203 675 D C 1.512 177.784 176.300 -0.046 0.000 0.988 675 D CA 1.320 55.300 54.000 -0.033 0.000 0.864 675 D CB -0.348 40.447 40.800 -0.009 0.000 0.928 675 D HN 0.417 nan 8.370 nan 0.000 0.469 676 I N -3.840 116.697 120.570 -0.055 0.000 3.793 676 I HA 0.524 4.692 4.170 -0.004 0.000 0.315 676 I C 1.393 177.462 176.117 -0.081 0.000 1.275 676 I CA 0.098 61.371 61.300 -0.045 0.000 1.214 676 I CB 0.321 38.309 38.000 -0.019 0.000 1.018 676 I HN 0.259 nan 8.210 nan 0.000 0.439 677 G N 0.378 109.080 108.800 -0.163 0.000 2.826 677 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.233 677 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.233 677 G C -0.708 173.937 174.900 -0.426 0.000 1.296 677 G CA -0.168 44.766 45.100 -0.276 0.000 1.001 677 G HN 0.309 nan 8.290 nan 0.000 0.576 678 Y N 1.893 122.205 120.300 0.020 0.000 2.446 678 Y HA 0.671 5.219 4.550 -0.004 0.000 0.345 678 Y C 0.787 176.719 175.900 0.054 0.000 0.984 678 Y CA 0.003 58.148 58.100 0.074 0.000 1.058 678 Y CB 1.673 40.227 38.460 0.156 0.000 1.220 678 Y HN 0.905 nan 8.280 nan 0.000 0.455 679 K N 1.039 121.569 120.400 0.217 0.000 2.295 679 K HA 0.469 4.787 4.320 -0.004 0.000 0.270 679 K C -0.271 176.412 176.600 0.138 0.000 1.011 679 K CA -0.625 55.743 56.287 0.136 0.000 0.953 679 K CB 0.067 32.631 32.500 0.107 0.000 0.956 679 K HN 0.613 nan 8.250 nan 0.000 0.477 680 V N 5.187 125.158 119.914 0.095 0.000 2.416 680 V HA 0.025 4.143 4.120 -0.004 0.000 0.260 680 V C -0.936 175.208 176.094 0.084 0.000 1.018 680 V CA -1.252 61.096 62.300 0.081 0.000 1.120 680 V CB -1.026 30.832 31.823 0.057 0.000 1.081 680 V HN 1.031 nan 8.190 nan 0.000 0.474 688 E N 0.536 120.748 120.200 0.021 0.000 3.306 688 E HA 0.527 4.874 4.350 -0.004 0.000 0.197 688 E C -0.419 176.184 176.600 0.004 0.000 0.980 688 E CA -0.283 56.125 56.400 0.014 0.000 1.259 688 E CB 1.474 31.177 29.700 0.005 0.000 1.112 688 E HN 0.489 nan 8.360 nan 0.000 0.458 689 A N 1.304 124.133 122.820 0.014 0.000 2.555 689 A HA -0.072 4.245 4.320 -0.004 0.000 0.233 689 A C 0.391 177.981 177.584 0.010 0.000 1.060 689 A CA 0.170 52.218 52.037 0.017 0.000 0.759 689 A CB 0.218 19.231 19.000 0.021 0.000 0.995 689 A HN 0.189 nan 8.150 nan 0.000 0.506 690 D N 1.587 122.008 120.400 0.035 0.000 2.416 690 D HA 0.330 4.968 4.640 -0.004 0.000 0.240 690 D C -0.564 175.784 176.300 0.080 0.000 1.250 690 D CA 0.384 54.401 54.000 0.029 0.000 0.967 690 D CB -0.419 40.412 40.800 0.051 0.000 1.059 690 D HN 0.347 nan 8.370 nan 0.000 0.512 691 I N 4.112 124.671 120.570 -0.018 0.000 2.436 691 I HA 0.384 4.551 4.170 -0.004 0.000 0.289 691 I C 0.521 176.498 176.117 -0.234 0.000 1.010 691 I CA -0.805 60.431 61.300 -0.107 0.000 1.098 691 I CB 1.547 39.482 38.000 -0.107 0.000 1.266 691 I HN 0.010 nan 8.210 nan 0.000 0.434 692 R N 4.927 125.223 120.500 -0.340 0.000 2.854 692 R HA 0.736 5.073 4.340 -0.004 0.000 0.271 692 R C -1.665 174.294 176.300 -0.568 0.000 0.996 692 R CA -0.961 54.965 56.100 -0.289 0.000 0.961 692 R CB 2.349 32.577 30.300 -0.120 0.000 1.182 692 R HN 0.382 nan 8.270 nan 0.000 0.479 693 Y N -0.927 119.366 120.300 -0.012 0.000 2.581 693 Y HA 0.515 5.062 4.550 -0.004 0.000 0.345 693 Y C -0.104 175.954 175.900 0.263 0.000 1.036 693 Y CA -0.598 57.549 58.100 0.078 0.000 1.042 693 Y CB 2.116 40.663 38.460 0.144 0.000 1.289 693 Y HN 0.563 nan 8.280 nan 0.000 0.471 694 C N 0.699 120.393 119.300 0.657 0.000 3.301 694 C HA 1.001 5.459 4.460 -0.004 0.000 0.367 694 C C -1.072 174.283 174.990 0.607 0.000 1.980 694 C CA 0.019 59.325 59.018 0.479 0.000 1.349 694 C CB 1.274 29.151 27.740 0.229 0.000 2.412 694 C HN 1.044 nan 8.230 nan 0.000 0.451 695 A N -0.272 122.759 122.820 0.350 0.000 2.601 695 A HA 0.820 5.138 4.320 -0.004 0.000 0.291 695 A C -1.296 176.364 177.584 0.127 0.000 1.075 695 A CA 0.303 52.481 52.037 0.236 0.000 0.671 695 A CB 0.605 19.812 19.000 0.344 0.000 1.277 695 A HN 2.038 nan 8.150 nan 0.000 0.417 696 A N 1.727 124.600 122.820 0.089 0.000 2.938 696 A HA 0.730 5.047 4.320 -0.004 0.000 0.344 696 A C -2.881 174.781 177.584 0.129 0.000 1.142 696 A CA -1.395 50.727 52.037 0.140 0.000 0.841 696 A CB -0.158 18.914 19.000 0.120 0.000 1.083 696 A HN 0.413 nan 8.150 nan 0.000 0.479 697 P HA 0.587 nan 4.420 nan 0.000 0.278 697 P C -0.681 176.658 177.300 0.066 0.000 1.266 697 P CA -0.399 62.761 63.100 0.101 0.000 0.807 697 P CB 0.964 32.747 31.700 0.138 0.000 1.094 698 L N 0.334 121.427 121.223 -0.215 0.000 2.342 698 L HA 0.805 5.143 4.340 -0.004 0.000 0.271 698 L C 0.034 176.618 176.870 -0.477 0.000 1.008 698 L CA -0.479 54.064 54.840 -0.495 0.000 0.818 698 L CB 1.687 43.032 42.059 -1.190 0.000 1.296 698 L HN 0.372 nan 8.230 nan 0.000 0.427 699 A N 2.475 125.200 122.820 -0.159 0.000 2.486 699 A HA 0.834 5.151 4.320 -0.004 0.000 0.300 699 A C -1.767 175.890 177.584 0.121 0.000 1.048 699 A CA -0.430 51.618 52.037 0.019 0.000 0.696 699 A CB 1.591 20.591 19.000 -0.000 0.000 1.278 699 A HN 0.526 nan 8.150 nan 0.000 0.405 700 L N 1.376 122.656 121.223 0.094 0.000 2.334 700 L HA 0.945 5.283 4.340 -0.004 0.000 0.273 700 L C -1.429 175.312 176.870 -0.216 0.000 1.013 700 L CA -0.344 54.570 54.840 0.123 0.000 0.816 700 L CB 1.262 43.406 42.059 0.142 0.000 1.278 700 L HN 0.633 nan 8.230 nan 0.000 0.431 701 F N 3.001 123.060 119.950 0.181 0.000 2.613 701 F HA 0.492 5.016 4.527 -0.004 0.000 0.314 701 F C -1.280 174.696 175.800 0.294 0.000 1.075 701 F CA -0.558 57.558 58.000 0.194 0.000 0.945 701 F CB 1.788 40.849 39.000 0.102 0.000 1.310 701 F HN 0.362 nan 8.300 nan 0.000 0.467 702 Y N 1.294 121.781 120.300 0.312 0.000 2.421 702 Y HA 0.684 5.231 4.550 -0.004 0.000 0.339 702 Y C -1.549 174.466 175.900 0.192 0.000 0.996 702 Y CA -1.541 56.699 58.100 0.233 0.000 1.046 702 Y CB 1.423 39.963 38.460 0.132 0.000 1.226 702 Y HN 0.342 nan 8.280 nan 0.000 0.445 703 V N 7.655 127.415 119.914 -0.257 0.000 2.387 703 V HA 0.118 4.236 4.120 -0.004 0.000 0.260 703 V C 0.110 175.530 176.094 -1.122 0.000 1.054 703 V CA -0.460 61.553 62.300 -0.478 0.000 0.967 703 V CB -0.649 31.055 31.823 -0.198 0.000 1.036 703 V HN 0.822 nan 8.190 nan 0.000 0.481 704 N N 5.358 123.524 118.700 -0.891 0.000 2.347 704 N HA 0.118 4.855 4.740 -0.004 0.000 0.253 704 N C 1.077 176.308 175.510 -0.466 0.000 1.274 704 N CA -0.518 52.084 53.050 -0.746 0.000 0.941 704 N CB 0.423 38.745 38.487 -0.275 0.000 1.200 704 N HN 0.601 nan 8.380 nan 0.000 0.514 705 K N -0.437 119.804 120.400 -0.266 0.000 2.280 705 K HA -0.054 4.263 4.320 -0.004 0.000 0.202 705 K C 1.133 177.585 176.600 -0.246 0.000 1.047 705 K CA 1.187 57.348 56.287 -0.210 0.000 0.942 705 K CB -0.410 32.032 32.500 -0.096 0.000 0.739 705 K HN 0.489 nan 8.250 nan 0.000 0.457 706 L N 0.485 121.497 121.223 -0.352 0.000 2.591 706 L HA 0.169 4.506 4.340 -0.004 0.000 0.228 706 L C 0.941 177.517 176.870 -0.491 0.000 1.133 706 L CA 0.479 55.043 54.840 -0.461 0.000 0.880 706 L CB -0.149 41.481 42.059 -0.715 0.000 1.033 706 L HN 0.665 nan 8.230 nan 0.000 0.450 707 G N -0.226 108.338 108.800 -0.394 0.000 2.141 707 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.242 707 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.242 707 G C 0.006 174.835 174.900 -0.118 0.000 0.982 707 G CA -0.283 44.679 45.100 -0.230 0.000 0.662 707 G HN 0.564 nan 8.290 nan 0.000 0.527 708 H N -0.828 118.135 119.070 -0.178 0.000 2.580 708 H HA 0.485 5.038 4.556 -0.004 0.000 0.322 708 H C 0.189 175.418 175.328 -0.166 0.000 1.082 708 H CA -1.026 54.919 56.048 -0.171 0.000 1.383 708 H CB 1.822 31.476 29.762 -0.180 0.000 1.450 708 H HN 0.166 nan 8.280 nan 0.000 0.505 709 L N 4.564 125.784 121.223 -0.005 0.000 2.385 709 L HA 0.121 4.459 4.340 -0.004 0.000 0.281 709 L C -0.801 176.169 176.870 0.167 0.000 1.106 709 L CA 0.142 54.986 54.840 0.006 0.000 0.856 709 L CB 0.026 42.015 42.059 -0.117 0.000 1.186 709 L HN 0.597 nan 8.230 nan 0.000 0.453 710 M N 7.660 127.402 119.600 0.238 0.000 2.336 710 M HA 0.482 4.959 4.480 -0.004 0.000 0.342 710 M C -2.416 174.118 176.300 0.390 0.000 1.128 710 M CA -2.399 53.080 55.300 0.298 0.000 1.016 710 M CB 1.457 34.195 32.600 0.231 0.000 1.665 710 M HN 0.317 nan 8.290 nan 0.000 0.445 711 P HA 0.259 nan 4.420 nan 0.000 0.276 711 P C 0.185 177.540 177.300 0.092 0.000 1.235 711 P CA -0.019 63.127 63.100 0.077 0.000 0.772 711 P CB 0.535 32.460 31.700 0.374 0.000 0.871 712 I N -0.123 120.428 120.570 -0.032 0.000 4.592 712 I HA 0.610 4.777 4.170 -0.004 0.000 0.329 712 I C 0.155 176.230 176.117 -0.069 0.000 1.309 712 I CA -0.371 60.899 61.300 -0.051 0.000 1.243 712 I CB 0.745 38.748 38.000 0.005 0.000 1.241 712 I HN 0.186 nan 8.210 nan 0.000 0.434 713 A N 1.559 124.406 122.820 0.046 0.000 2.566 713 A HA 0.836 5.154 4.320 -0.004 0.000 0.297 713 A C -1.401 176.409 177.584 0.376 0.000 1.059 713 A CA -0.352 51.790 52.037 0.175 0.000 0.691 713 A CB 1.527 20.537 19.000 0.017 0.000 1.282 713 A HN 0.233 nan 8.150 nan 0.000 0.401 714 I N 1.036 121.904 120.570 0.498 0.000 2.582 714 I HA 0.438 4.606 4.170 -0.004 0.000 0.292 714 I C -0.403 175.994 176.117 0.467 0.000 1.066 714 I CA -0.354 61.192 61.300 0.409 0.000 1.053 714 I CB 2.383 40.576 38.000 0.322 0.000 1.241 714 I HN 0.800 nan 8.210 nan 0.000 0.421 715 Q N 5.404 125.350 119.800 0.244 0.000 2.333 715 Q HA 0.482 4.819 4.340 -0.004 0.000 0.268 715 Q C 0.035 176.110 176.000 0.125 0.000 1.007 715 Q CA -0.515 55.419 55.803 0.217 0.000 0.810 715 Q CB 1.971 30.782 28.738 0.121 0.000 1.264 715 Q HN 0.728 nan 8.270 nan 0.000 0.452 716 I N 2.247 122.939 120.570 0.202 0.000 2.394 716 I HA -0.101 4.067 4.170 -0.004 0.000 0.251 716 I C 0.753 176.880 176.117 0.016 0.000 1.136 716 I CA 0.685 62.037 61.300 0.086 0.000 1.425 716 I CB 0.011 37.984 38.000 -0.045 0.000 1.079 716 I HN 0.553 nan 8.210 nan 0.000 0.425 717 N N -0.796 117.905 118.700 0.002 0.000 2.966 717 N HA 0.215 4.952 4.740 -0.004 0.000 0.314 717 N C 0.358 175.859 175.510 -0.015 0.000 1.397 717 N CA -0.517 52.519 53.050 -0.022 0.000 0.776 717 N CB 1.225 39.672 38.487 -0.066 0.000 1.576 717 N HN -0.098 nan 8.380 nan 0.000 0.592 718 Q N 0.331 120.123 119.800 -0.013 0.000 2.187 718 Q HA -0.022 4.315 4.340 -0.004 0.000 0.199 718 Q C -0.201 175.805 176.000 0.009 0.000 0.957 718 Q CA 1.103 56.904 55.803 -0.003 0.000 0.857 718 Q CB 0.016 28.760 28.738 0.010 0.000 0.929 718 Q HN 0.498 nan 8.270 nan 0.000 0.453 719 E N 2.163 122.366 120.200 0.005 0.000 2.081 719 E HA 0.193 4.541 4.350 -0.004 0.000 0.276 719 E C -2.447 174.163 176.600 0.017 0.000 0.950 719 E CA -2.647 53.761 56.400 0.013 0.000 0.776 719 E CB 1.199 30.902 29.700 0.005 0.000 1.094 719 E HN -0.069 nan 8.360 nan 0.000 0.402 720 P HA 0.481 nan 4.420 nan 0.000 0.276 720 P C -0.156 177.150 177.300 0.011 0.000 1.244 720 P CA -0.240 62.878 63.100 0.031 0.000 0.801 720 P CB 1.591 33.321 31.700 0.050 0.000 1.006 721 G N 0.983 109.780 108.800 -0.005 0.000 2.327 721 G HA2 0.180 4.138 3.960 -0.004 0.000 0.291 721 G HA3 0.180 4.138 3.960 -0.004 0.000 0.291 721 G C -2.659 172.222 174.900 -0.031 0.000 1.290 721 G CA -0.656 44.436 45.100 -0.012 0.000 0.857 721 G HN 0.142 nan 8.290 nan 0.000 0.520 722 P HA 0.010 nan 4.420 nan 0.000 0.218 722 P C 0.969 178.247 177.300 -0.038 0.000 1.149 722 P CA 1.305 64.380 63.100 -0.042 0.000 0.817 722 P CB 0.208 31.894 31.700 -0.023 0.000 0.785 723 E N -1.236 118.956 120.200 -0.013 0.000 2.479 723 E HA 0.017 4.364 4.350 -0.004 0.000 0.193 723 E C 0.380 176.993 176.600 0.022 0.000 1.049 723 E CA 0.056 56.462 56.400 0.010 0.000 0.870 723 E CB -0.211 29.499 29.700 0.017 0.000 0.944 723 E HN 0.122 nan 8.360 nan 0.000 0.492 724 N N 1.093 119.791 118.700 -0.002 0.000 2.716 724 N HA 0.111 4.849 4.740 -0.004 0.000 0.245 724 N C -2.870 172.617 175.510 -0.038 0.000 1.495 724 N CA -1.730 51.334 53.050 0.024 0.000 0.759 724 N CB 0.892 39.389 38.487 0.017 0.000 1.261 724 N HN -0.143 nan 8.380 nan 0.000 0.515 725 P HA 0.400 nan 4.420 nan 0.000 0.297 725 P C -0.290 176.750 177.300 -0.433 0.000 1.307 725 P CA -0.555 62.335 63.100 -0.350 0.000 0.773 725 P CB 1.714 33.080 31.700 -0.556 0.000 1.265 726 I N -0.082 120.259 120.570 -0.382 0.000 2.342 726 I HA 0.204 4.372 4.170 -0.004 0.000 0.291 726 I C -0.197 175.734 176.117 -0.311 0.000 1.010 726 I CA -0.303 60.839 61.300 -0.262 0.000 1.308 726 I CB 0.310 38.072 38.000 -0.398 0.000 1.400 726 I HN 0.230 nan 8.210 nan 0.000 0.488 727 W N 5.118 126.503 121.300 0.142 0.000 2.496 727 W HA 0.614 5.271 4.660 -0.004 0.000 0.327 727 W C 0.282 176.919 176.519 0.197 0.000 1.086 727 W CA -0.422 57.053 57.345 0.216 0.000 1.222 727 W CB 1.662 31.320 29.460 0.330 0.000 1.304 727 W HN 0.395 nan 8.180 nan 0.000 0.547 728 T N -1.230 113.432 114.554 0.179 0.000 2.883 728 T HA 0.405 4.753 4.350 -0.004 0.000 0.296 728 T C -2.367 171.599 174.700 -1.224 0.000 1.117 728 T CA -2.283 59.540 62.100 -0.461 0.000 1.006 728 T CB 2.158 70.902 68.868 -0.207 0.000 1.191 728 T HN 0.025 nan 8.240 nan 0.000 0.508 729 P HA 0.006 nan 4.420 nan 0.000 0.225 729 P C 0.543 177.129 177.300 -1.189 0.000 1.148 729 P CA 1.100 62.940 63.100 -2.100 0.000 0.779 729 P CB -0.306 30.566 31.700 -1.381 0.000 0.780 730 H N -1.276 117.526 119.070 -0.448 0.000 2.536 730 H HA 0.101 4.655 4.556 -0.004 0.000 0.276 730 H C 0.480 175.745 175.328 -0.105 0.000 1.019 730 H CA -0.178 55.743 56.048 -0.213 0.000 1.159 730 H CB -0.502 29.161 29.762 -0.165 0.000 1.373 730 H HN 0.045 nan 8.280 nan 0.000 0.584 731 E N 1.641 121.816 120.200 -0.042 0.000 2.568 731 E HA -0.102 4.245 4.350 -0.004 0.000 0.262 731 E C 0.956 177.607 176.600 0.086 0.000 0.961 731 E CA 0.182 56.643 56.400 0.101 0.000 0.945 731 E CB 0.685 30.523 29.700 0.230 0.000 0.924 731 E HN 0.477 nan 8.360 nan 0.000 0.467 732 E N 1.473 121.729 120.200 0.094 0.000 2.204 732 E HA -0.139 4.209 4.350 -0.004 0.000 0.194 732 E C 0.554 177.207 176.600 0.088 0.000 0.989 732 E CA 0.657 57.102 56.400 0.075 0.000 0.824 732 E CB 0.009 29.746 29.700 0.063 0.000 0.756 732 E HN 0.287 nan 8.360 nan 0.000 0.477 733 N N 1.602 120.380 118.700 0.130 0.000 2.462 733 N HA -0.027 4.710 4.740 -0.004 0.000 0.242 733 N C 0.800 176.380 175.510 0.117 0.000 1.010 733 N CA -0.032 53.102 53.050 0.141 0.000 0.939 733 N CB 0.814 39.421 38.487 0.199 0.000 1.127 733 N HN 0.058 nan 8.380 nan 0.000 0.509 734 E N 2.684 122.887 120.200 0.004 0.000 2.160 734 E HA -0.242 4.105 4.350 -0.004 0.000 0.195 734 E C 0.386 176.971 176.600 -0.025 0.000 0.991 734 E CA 1.191 57.570 56.400 -0.035 0.000 0.810 734 E CB -0.302 29.315 29.700 -0.140 0.000 0.742 734 E HN 0.601 nan 8.360 nan 0.000 0.466 735 H N 0.869 120.027 119.070 0.148 0.000 2.457 735 H HA -0.052 4.501 4.556 -0.004 0.000 0.294 735 H C 1.256 176.640 175.328 0.093 0.000 1.064 735 H CA 1.427 57.559 56.048 0.140 0.000 1.330 735 H CB -0.008 29.839 29.762 0.141 0.000 1.395 735 H HN 0.309 nan 8.280 nan 0.000 0.541 736 D N 0.177 120.698 120.400 0.202 0.000 2.144 736 D HA -0.155 4.482 4.640 -0.004 0.000 0.200 736 D C 2.128 178.440 176.300 0.021 0.000 0.978 736 D CA 0.441 54.491 54.000 0.083 0.000 0.833 736 D CB -0.414 40.566 40.800 0.300 0.000 0.961 736 D HN 0.513 nan 8.370 nan 0.000 0.470 737 W N 0.663 121.933 121.300 -0.050 0.000 2.409 737 W HA -0.178 4.480 4.660 -0.004 0.000 0.299 737 W C 1.947 178.322 176.519 -0.240 0.000 1.203 737 W CA 0.410 57.689 57.345 -0.110 0.000 1.298 737 W CB -0.130 29.270 29.460 -0.099 0.000 1.127 737 W HN -0.084 nan 8.180 nan 0.000 0.528 738 M N 1.190 120.620 119.600 -0.284 0.000 2.108 738 M HA -0.247 4.231 4.480 -0.004 0.000 0.261 738 M C 2.294 178.195 176.300 -0.665 0.000 1.066 738 M CA 2.139 57.084 55.300 -0.593 0.000 1.107 738 M CB -0.940 31.518 32.600 -0.238 0.000 1.356 738 M HN 0.044 nan 8.290 nan 0.000 0.406 739 M N -0.002 119.459 119.600 -0.231 0.000 2.108 739 M HA -0.060 4.418 4.480 -0.004 0.000 0.261 739 M C 2.028 178.256 176.300 -0.121 0.000 1.066 739 M CA 2.134 57.415 55.300 -0.031 0.000 1.107 739 M CB -0.891 31.740 32.600 0.052 0.000 1.356 739 M HN 0.341 nan 8.290 nan 0.000 0.406 740 A N -0.229 122.362 122.820 -0.382 0.000 1.883 740 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 740 A C 2.214 179.594 177.584 -0.340 0.000 1.186 740 A CA 2.087 53.894 52.037 -0.382 0.000 0.624 740 A CB -0.717 18.000 19.000 -0.471 0.000 0.822 740 A HN 0.589 nan 8.150 nan 0.000 0.444 741 K N -1.245 118.704 120.400 -0.750 0.000 2.097 741 K HA -0.091 4.227 4.320 -0.004 0.000 0.206 741 K C 1.689 178.143 176.600 -0.244 0.000 1.049 741 K CA 1.581 57.394 56.287 -0.789 0.000 0.933 741 K CB -0.361 31.228 32.500 -1.518 0.000 0.717 741 K HN 0.625 nan 8.250 nan 0.000 0.442 742 F N -0.927 118.903 119.950 -0.200 0.000 2.186 742 F HA -0.197 4.327 4.527 -0.005 0.000 0.299 742 F C 1.985 177.649 175.800 -0.226 0.000 1.090 742 F CA 0.420 58.304 58.000 -0.193 0.000 1.307 742 F CB -0.252 38.575 39.000 -0.287 0.000 1.019 742 F HN 0.134 nan 8.300 nan 0.000 0.489 743 W N -0.083 121.266 121.300 0.082 0.000 2.363 743 W HA -0.164 4.494 4.660 -0.004 0.000 0.296 743 W C 2.283 178.820 176.519 0.031 0.000 1.212 743 W CA 0.474 57.844 57.345 0.041 0.000 1.260 743 W CB -0.641 28.813 29.460 -0.010 0.000 1.131 743 W HN -0.028 nan 8.180 nan 0.000 0.530 744 L N 0.723 122.096 121.223 0.251 0.000 2.046 744 L HA 0.003 4.341 4.340 -0.004 0.000 0.208 744 L C 2.331 179.296 176.870 0.157 0.000 1.077 744 L CA 2.527 57.501 54.840 0.223 0.000 0.747 744 L CB -1.382 40.910 42.059 0.389 0.000 0.896 744 L HN 0.009 nan 8.230 nan 0.000 0.432 745 G N -1.256 107.681 108.800 0.229 0.000 2.422 745 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.218 745 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.218 745 G C 1.676 176.606 174.900 0.050 0.000 1.146 745 G CA 0.955 46.144 45.100 0.147 0.000 0.769 745 G HN 0.340 nan 8.290 nan 0.000 0.547 746 V N 1.096 121.014 119.914 0.007 0.000 2.427 746 V HA 0.017 4.134 4.120 -0.004 0.000 0.248 746 V C 3.119 179.197 176.094 -0.027 0.000 1.051 746 V CA 2.349 64.632 62.300 -0.029 0.000 1.048 746 V CB -0.437 31.323 31.823 -0.104 0.000 0.666 746 V HN 0.435 nan 8.190 nan 0.000 0.456 747 A N -0.788 121.973 122.820 -0.098 0.000 1.873 747 A HA -0.225 4.093 4.320 -0.004 0.000 0.215 747 A C 2.250 179.591 177.584 -0.405 0.000 1.186 747 A CA 1.775 53.639 52.037 -0.287 0.000 0.616 747 A CB -0.643 18.032 19.000 -0.542 0.000 0.823 747 A HN 0.669 nan 8.150 nan 0.000 0.442 748 E N 0.133 120.061 120.200 -0.453 0.000 2.058 748 E HA -0.171 4.177 4.350 -0.004 0.000 0.194 748 E C 2.153 178.891 176.600 0.231 0.000 0.997 748 E CA 1.521 57.858 56.400 -0.105 0.000 0.801 748 E CB -0.112 29.616 29.700 0.046 0.000 0.746 748 E HN 0.547 nan 8.360 nan 0.000 0.450 749 S N 0.796 116.622 115.700 0.211 0.000 2.370 749 S HA -0.163 4.304 4.470 -0.004 0.000 0.226 749 S C 1.688 176.456 174.600 0.280 0.000 1.033 749 S CA 1.629 60.043 58.200 0.357 0.000 1.011 749 S CB -0.384 62.990 63.200 0.290 0.000 0.852 749 S HN 0.328 nan 8.310 nan 0.000 0.457 750 N N 0.479 119.270 118.700 0.152 0.000 2.171 750 N HA 0.080 4.818 4.740 -0.004 0.000 0.184 750 N C 1.433 177.050 175.510 0.178 0.000 1.021 750 N CA 0.772 53.862 53.050 0.066 0.000 0.854 750 N CB -0.303 38.135 38.487 -0.080 0.000 0.994 750 N HN 0.380 nan 8.380 nan 0.000 0.426 751 F N 1.211 121.249 119.950 0.146 0.000 2.102 751 F HA -0.234 4.290 4.527 -0.005 0.000 0.298 751 F C 2.628 178.632 175.800 0.340 0.000 1.105 751 F CA 1.607 59.842 58.000 0.392 0.000 1.239 751 F CB -0.300 39.042 39.000 0.570 0.000 0.991 751 F HN 0.240 nan 8.300 nan 0.000 0.474 752 H N 0.166 119.557 119.070 0.536 0.000 2.293 752 H HA -0.168 4.385 4.556 -0.004 0.000 0.300 752 H C 2.049 177.496 175.328 0.198 0.000 1.082 752 H CA 2.206 58.458 56.048 0.340 0.000 1.308 752 H CB -0.438 29.461 29.762 0.228 0.000 1.375 752 H HN 0.411 nan 8.280 nan 0.000 0.495 753 Q N 0.094 119.853 119.800 -0.068 0.000 2.084 753 Q HA -0.077 4.260 4.340 -0.004 0.000 0.202 753 Q C 2.773 178.705 176.000 -0.113 0.000 0.978 753 Q CA 1.539 57.250 55.803 -0.154 0.000 0.844 753 Q CB 0.240 28.982 28.738 0.007 0.000 0.898 753 Q HN 0.480 nan 8.270 nan 0.000 0.426 754 L N -0.327 120.888 121.223 -0.014 0.000 2.168 754 L HA -0.031 4.306 4.340 -0.004 0.000 0.203 754 L C 2.083 178.887 176.870 -0.110 0.000 1.078 754 L CA 0.617 55.456 54.840 -0.003 0.000 0.780 754 L CB -0.201 42.005 42.059 0.245 0.000 0.939 754 L HN 0.213 nan 8.230 nan 0.000 0.451 755 N N -0.467 118.147 118.700 -0.145 0.000 2.413 755 N HA -0.085 4.652 4.740 -0.004 0.000 0.193 755 N C 1.741 177.083 175.510 -0.279 0.000 1.043 755 N CA 1.735 54.576 53.050 -0.348 0.000 0.910 755 N CB -0.168 37.883 38.487 -0.725 0.000 1.111 755 N HN -0.063 nan 8.380 nan 0.000 0.452 756 T N -0.200 114.214 114.554 -0.234 0.000 2.708 756 T HA -0.132 4.216 4.350 -0.004 0.000 0.266 756 T C 1.574 176.263 174.700 -0.018 0.000 1.037 756 T CA 1.441 63.506 62.100 -0.058 0.000 1.146 756 T CB -0.443 68.510 68.868 0.141 0.000 0.865 756 T HN 0.417 nan 8.240 nan 0.000 0.435 757 H N 0.305 119.234 119.070 -0.234 0.000 2.273 757 H HA 0.193 4.747 4.556 -0.004 0.000 0.317 757 H C 2.316 177.593 175.328 -0.086 0.000 1.062 757 H CA 0.494 56.445 56.048 -0.162 0.000 1.419 757 H CB -0.214 29.355 29.762 -0.321 0.000 1.442 757 H HN 0.153 nan 8.280 nan 0.000 0.542 758 L N 0.459 121.381 121.223 -0.503 0.000 1.989 758 L HA -0.204 4.133 4.340 -0.004 0.000 0.211 758 L C 2.870 179.477 176.870 -0.439 0.000 1.071 758 L CA 1.109 55.520 54.840 -0.715 0.000 0.749 758 L CB -0.402 41.179 42.059 -0.796 0.000 0.890 758 L HN 0.318 nan 8.230 nan 0.000 0.431 759 L N -0.231 120.801 121.223 -0.318 0.000 2.044 759 L HA -0.101 4.237 4.340 -0.004 0.000 0.205 759 L C 2.454 179.247 176.870 -0.128 0.000 1.075 759 L CA 1.653 56.344 54.840 -0.248 0.000 0.747 759 L CB -0.368 41.548 42.059 -0.238 0.000 0.903 759 L HN 0.034 nan 8.230 nan 0.000 0.435 760 R N -1.199 119.246 120.500 -0.091 0.000 2.310 760 R HA 0.066 4.403 4.340 -0.004 0.000 0.202 760 R C 1.301 177.680 176.300 0.131 0.000 0.933 760 R CA 0.859 56.964 56.100 0.009 0.000 1.054 760 R CB -0.142 30.092 30.300 -0.111 0.000 0.985 760 R HN 0.645 nan 8.270 nan 0.000 0.489 761 T N -3.298 111.318 114.554 0.103 0.000 3.556 761 T HA 0.061 4.408 4.350 -0.004 0.000 0.204 761 T C 1.582 176.320 174.700 0.063 0.000 0.896 761 T CA -0.241 61.943 62.100 0.140 0.000 1.380 761 T CB -0.415 68.599 68.868 0.244 0.000 1.584 761 T HN 0.022 nan 8.240 nan 0.000 0.411 762 H N 1.726 120.762 119.070 -0.056 0.000 2.306 762 H HA -0.101 4.453 4.556 -0.004 0.000 0.289 762 H C 2.321 177.633 175.328 -0.025 0.000 1.081 762 H CA 2.496 58.499 56.048 -0.075 0.000 1.163 762 H CB -0.590 29.007 29.762 -0.275 0.000 1.357 762 H HN 0.270 nan 8.280 nan 0.000 0.524 763 L N 0.334 121.568 121.223 0.018 0.000 2.131 763 L HA -0.101 4.236 4.340 -0.004 0.000 0.206 763 L C 2.937 179.813 176.870 0.011 0.000 1.087 763 L CA 1.497 56.319 54.840 -0.030 0.000 0.767 763 L CB -0.577 41.362 42.059 -0.201 0.000 0.917 763 L HN 0.442 nan 8.230 nan 0.000 0.441 764 T N -3.851 110.711 114.554 0.014 0.000 2.812 764 T HA -0.144 4.204 4.350 -0.004 0.000 0.264 764 T C 1.859 176.907 174.700 0.580 0.000 1.042 764 T CA 1.436 63.631 62.100 0.158 0.000 1.140 764 T CB -0.798 68.030 68.868 -0.067 0.000 0.870 764 T HN 0.411 nan 8.240 nan 0.000 0.445 765 T N -0.222 114.543 114.554 0.351 0.000 3.055 765 T HA 0.071 4.419 4.350 -0.004 0.000 0.265 765 T C 1.794 176.740 174.700 0.410 0.000 1.111 765 T CA 1.013 63.255 62.100 0.238 0.000 1.118 765 T CB -0.412 68.195 68.868 -0.435 0.000 0.909 765 T HN 0.584 nan 8.240 nan 0.000 0.501 766 E N 1.416 121.831 120.200 0.358 0.000 2.130 766 E HA -0.176 4.171 4.350 -0.004 0.000 0.196 766 E C 2.138 178.931 176.600 0.321 0.000 0.998 766 E CA 1.426 58.027 56.400 0.334 0.000 0.806 766 E CB -0.303 29.533 29.700 0.227 0.000 0.738 766 E HN 0.598 nan 8.360 nan 0.000 0.459 767 S N -0.013 115.908 115.700 0.368 0.000 2.370 767 S HA -0.164 4.303 4.470 -0.004 0.000 0.226 767 S C 1.557 176.246 174.600 0.149 0.000 1.033 767 S CA 1.367 59.773 58.200 0.343 0.000 1.011 767 S CB -0.414 63.003 63.200 0.363 0.000 0.852 767 S HN 0.304 nan 8.310 nan 0.000 0.457 768 F N 1.740 121.760 119.950 0.117 0.000 2.186 768 F HA 0.014 4.539 4.527 -0.004 0.000 0.299 768 F C 2.548 178.500 175.800 0.254 0.000 1.090 768 F CA 0.664 58.688 58.000 0.041 0.000 1.307 768 F CB -0.694 38.332 39.000 0.044 0.000 1.019 768 F HN 0.169 nan 8.300 nan 0.000 0.489 769 A N 0.033 123.185 122.820 0.554 0.000 1.877 769 A HA -0.198 4.120 4.320 -0.004 0.000 0.216 769 A C 2.103 179.869 177.584 0.303 0.000 1.186 769 A CA 1.675 53.967 52.037 0.425 0.000 0.620 769 A CB -1.127 18.097 19.000 0.373 0.000 0.822 769 A HN 0.346 nan 8.150 nan 0.000 0.443 770 L N -0.237 121.073 121.223 0.145 0.000 2.046 770 L HA -0.112 4.225 4.340 -0.004 0.000 0.208 770 L C 2.601 179.409 176.870 -0.103 0.000 1.077 770 L CA 2.569 57.367 54.840 -0.070 0.000 0.747 770 L CB -0.638 41.161 42.059 -0.433 0.000 0.896 770 L HN 0.345 nan 8.230 nan 0.000 0.432 771 S N -1.854 113.806 115.700 -0.066 0.000 2.402 771 S HA -0.170 4.297 4.470 -0.004 0.000 0.229 771 S C 1.869 176.652 174.600 0.304 0.000 1.021 771 S CA 1.567 59.777 58.200 0.016 0.000 0.974 771 S CB -0.401 62.692 63.200 -0.178 0.000 0.800 771 S HN 0.668 nan 8.310 nan 0.000 0.484 772 T N 0.441 115.262 114.554 0.444 0.000 2.684 772 T HA -0.140 4.208 4.350 -0.004 0.000 0.267 772 T C 1.198 175.930 174.700 0.054 0.000 1.036 772 T CA 1.709 64.021 62.100 0.353 0.000 1.148 772 T CB -0.510 68.433 68.868 0.124 0.000 0.863 772 T HN 0.638 nan 8.240 nan 0.000 0.436 773 W N 1.455 122.730 121.300 -0.041 0.000 2.388 773 W HA 0.041 4.698 4.660 -0.005 0.000 0.294 773 W C 2.731 179.101 176.519 -0.248 0.000 1.212 773 W CA 0.409 57.552 57.345 -0.336 0.000 1.271 773 W CB -0.179 28.614 29.460 -1.112 0.000 1.126 773 W HN 0.107 nan 8.180 nan 0.000 0.535 774 R N -0.326 120.224 120.500 0.083 0.000 2.092 774 R HA -0.112 4.225 4.340 -0.004 0.000 0.231 774 R C 1.163 177.548 176.300 0.143 0.000 1.119 774 R CA 1.751 57.920 56.100 0.116 0.000 0.970 774 R CB -0.441 29.901 30.300 0.071 0.000 0.864 774 R HN 0.308 nan 8.270 nan 0.000 0.440 775 N N -1.222 117.581 118.700 0.172 0.000 2.317 775 N HA 0.155 4.892 4.740 -0.004 0.000 0.199 775 N C -0.618 174.952 175.510 0.101 0.000 1.145 775 N CA -0.127 53.033 53.050 0.183 0.000 0.882 775 N CB 0.878 39.544 38.487 0.298 0.000 1.113 775 N HN -0.080 nan 8.380 nan 0.000 0.486 776 L N 1.399 122.639 121.223 0.029 0.000 2.282 776 L HA 0.641 4.978 4.340 -0.004 0.000 0.288 776 L C 0.074 176.837 176.870 -0.177 0.000 1.033 776 L CA -1.010 53.755 54.840 -0.126 0.000 0.807 776 L CB 1.348 43.255 42.059 -0.253 0.000 1.209 776 L HN 0.010 nan 8.230 nan 0.000 0.423 777 A N 1.989 124.719 122.820 -0.149 0.000 2.406 777 A HA 0.235 4.553 4.320 -0.004 0.000 0.243 777 A C 1.295 178.524 177.584 -0.592 0.000 1.082 777 A CA 0.213 52.095 52.037 -0.258 0.000 0.786 777 A CB 0.422 19.376 19.000 -0.076 0.000 1.029 777 A HN 0.901 nan 8.150 nan 0.000 0.495 778 S N 0.842 116.054 115.700 -0.813 0.000 2.442 778 S HA -0.052 4.415 4.470 -0.004 0.000 0.236 778 S C 1.607 175.914 174.600 -0.489 0.000 1.007 778 S CA 1.152 58.681 58.200 -1.118 0.000 0.965 778 S CB -0.455 62.287 63.200 -0.764 0.000 0.773 778 S HN 1.314 nan 8.310 nan 0.000 0.504 779 A N 0.724 123.387 122.820 -0.262 0.000 2.206 779 A HA 0.149 4.466 4.320 -0.004 0.000 0.211 779 A C 0.868 178.349 177.584 -0.172 0.000 1.158 779 A CA 0.233 52.203 52.037 -0.112 0.000 0.761 779 A CB -0.771 18.290 19.000 0.100 0.000 0.801 779 A HN 0.727 nan 8.150 nan 0.000 0.473 780 H N 0.238 119.149 119.070 -0.265 0.000 2.610 780 H HA 0.232 4.785 4.556 -0.004 0.000 0.336 780 H C -1.432 173.667 175.328 -0.382 0.000 1.087 780 H CA -1.483 54.395 56.048 -0.282 0.000 1.405 780 H CB 1.339 30.975 29.762 -0.209 0.000 1.460 780 H HN 0.008 nan 8.280 nan 0.000 0.538 781 P HA -0.195 nan 4.420 nan 0.000 0.218 781 P C 1.157 178.299 177.300 -0.263 0.000 1.149 781 P CA 1.029 63.726 63.100 -0.671 0.000 0.817 781 P CB 0.388 31.265 31.700 -1.372 0.000 0.785 782 I N -1.588 119.040 120.570 0.097 0.000 2.617 782 I HA -0.106 4.061 4.170 -0.004 0.000 0.256 782 I C 2.349 178.305 176.117 -0.267 0.000 1.167 782 I CA 0.536 61.775 61.300 -0.102 0.000 1.469 782 I CB -1.675 36.197 38.000 -0.212 0.000 1.098 782 I HN -0.127 nan 8.210 nan 0.000 0.436 783 F N 2.483 122.213 119.950 -0.367 0.000 2.102 783 F HA -0.213 4.311 4.527 -0.004 0.000 0.298 783 F C 2.449 177.961 175.800 -0.479 0.000 1.105 783 F CA 1.797 59.527 58.000 -0.450 0.000 1.239 783 F CB -0.101 38.642 39.000 -0.428 0.000 0.991 783 F HN -0.089 nan 8.300 nan 0.000 0.474 784 K N -0.029 120.109 120.400 -0.437 0.000 2.097 784 K HA -0.183 4.134 4.320 -0.004 0.000 0.206 784 K C 1.942 178.132 176.600 -0.683 0.000 1.049 784 K CA 1.591 57.379 56.287 -0.832 0.000 0.933 784 K CB -0.519 31.038 32.500 -1.572 0.000 0.717 784 K HN 0.304 nan 8.250 nan 0.000 0.442 785 L N 1.103 122.137 121.223 -0.315 0.000 2.056 785 L HA -0.117 4.221 4.340 -0.004 0.000 0.207 785 L C 1.824 178.676 176.870 -0.030 0.000 1.078 785 L CA 1.537 56.434 54.840 0.094 0.000 0.749 785 L CB -0.138 41.997 42.059 0.125 0.000 0.901 785 L HN 0.102 nan 8.230 nan 0.000 0.433 786 L N -1.088 120.013 121.223 -0.202 0.000 2.240 786 L HA -0.110 4.228 4.340 -0.004 0.000 0.211 786 L C 2.550 179.233 176.870 -0.312 0.000 1.106 786 L CA 0.829 55.568 54.840 -0.168 0.000 0.793 786 L CB -0.485 41.444 42.059 -0.216 0.000 0.927 786 L HN 0.450 nan 8.230 nan 0.000 0.446 787 Q N 0.890 120.349 119.800 -0.568 0.000 2.062 787 Q HA -0.222 4.115 4.340 -0.004 0.000 0.209 787 Q C -0.632 175.202 176.000 -0.277 0.000 0.996 787 Q CA 2.475 57.947 55.803 -0.552 0.000 0.859 787 Q CB -0.748 27.585 28.738 -0.675 0.000 0.920 787 Q HN 0.315 nan 8.270 nan 0.000 0.415 788 P HA -0.155 nan 4.420 nan 0.000 0.223 788 P C 0.388 177.494 177.300 -0.323 0.000 1.151 788 P CA 1.361 64.299 63.100 -0.270 0.000 0.787 788 P CB -0.070 31.450 31.700 -0.301 0.000 0.788 789 H N -0.295 118.739 119.070 -0.060 0.000 2.520 789 H HA 0.155 4.708 4.556 -0.004 0.000 0.279 789 H C 2.044 176.981 175.328 -0.652 0.000 0.990 789 H CA 0.791 56.744 56.048 -0.158 0.000 1.288 789 H CB 0.028 29.790 29.762 -0.000 0.000 1.446 789 H HN 0.283 nan 8.280 nan 0.000 0.538 790 I N -2.437 117.835 120.570 -0.496 0.000 3.603 790 I HA 0.047 4.215 4.170 -0.004 0.000 0.297 790 I C 0.742 176.717 176.117 -0.237 0.000 1.269 790 I CA -0.253 60.648 61.300 -0.665 0.000 1.361 790 I CB -0.304 37.533 38.000 -0.273 0.000 1.063 790 I HN -0.183 nan 8.210 nan 0.000 0.448 791 Y N 3.489 123.700 120.300 -0.149 0.000 2.610 791 Y HA 0.378 4.925 4.550 -0.004 0.000 0.332 791 Y C 1.314 177.250 175.900 0.060 0.000 1.201 791 Y CA 1.116 59.230 58.100 0.024 0.000 1.465 791 Y CB 0.656 39.139 38.460 0.039 0.000 1.283 791 Y HN 0.411 nan 8.280 nan 0.000 0.563 792 G N 3.231 111.454 108.800 -0.962 0.000 2.397 792 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.211 792 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.211 792 G C 0.821 175.635 174.900 -0.144 0.000 1.077 792 G CA 0.302 45.098 45.100 -0.505 0.000 0.649 792 G HN 0.926 nan 8.290 nan 0.000 0.511 793 V N 1.972 121.840 119.914 -0.076 0.000 2.453 793 V HA 0.123 4.241 4.120 -0.004 0.000 0.247 793 V C 2.791 178.928 176.094 0.072 0.000 1.048 793 V CA 2.645 64.983 62.300 0.064 0.000 1.049 793 V CB -0.264 31.684 31.823 0.208 0.000 0.672 793 V HN 0.497 nan 8.190 nan 0.000 0.457 794 L N 0.140 121.377 121.223 0.024 0.000 2.046 794 L HA -0.099 4.238 4.340 -0.004 0.000 0.208 794 L C 2.763 179.578 176.870 -0.091 0.000 1.077 794 L CA 1.692 56.529 54.840 -0.005 0.000 0.747 794 L CB -0.919 41.132 42.059 -0.013 0.000 0.896 794 L HN 0.402 nan 8.230 nan 0.000 0.432 795 A N 0.128 122.844 122.820 -0.172 0.000 1.855 795 A HA -0.211 4.106 4.320 -0.004 0.000 0.215 795 A C 2.223 179.541 177.584 -0.443 0.000 1.191 795 A CA 1.705 53.552 52.037 -0.318 0.000 0.613 795 A CB -0.678 18.041 19.000 -0.468 0.000 0.829 795 A HN 0.295 nan 8.150 nan 0.000 0.442 796 I N 0.249 120.609 120.570 -0.351 0.000 2.361 796 I HA -0.173 3.994 4.170 -0.004 0.000 0.251 796 I C 1.195 177.281 176.117 -0.052 0.000 1.133 796 I CA 1.775 62.938 61.300 -0.228 0.000 1.413 796 I CB -0.371 37.744 38.000 0.192 0.000 1.073 796 I HN 0.239 nan 8.210 nan 0.000 0.424 797 D N -0.472 119.989 120.400 0.100 0.000 2.183 797 D HA -0.092 4.545 4.640 -0.004 0.000 0.203 797 D C 2.184 178.481 176.300 -0.004 0.000 0.969 797 D CA 1.371 55.519 54.000 0.246 0.000 0.842 797 D CB -0.169 40.811 40.800 0.299 0.000 0.957 797 D HN 0.300 nan 8.370 nan 0.000 0.484 798 T N 0.600 115.098 114.554 -0.094 0.000 2.777 798 T HA -0.029 4.319 4.350 -0.004 0.000 0.266 798 T C 2.156 176.722 174.700 -0.224 0.000 1.040 798 T CA 0.517 62.533 62.100 -0.140 0.000 1.141 798 T CB -0.075 68.711 68.868 -0.138 0.000 0.868 798 T HN 0.150 nan 8.240 nan 0.000 0.444 799 I N 1.151 121.541 120.570 -0.300 0.000 2.202 799 I HA -0.079 4.088 4.170 -0.004 0.000 0.242 799 I C 2.899 178.724 176.117 -0.487 0.000 1.091 799 I CA 1.275 62.352 61.300 -0.373 0.000 1.368 799 I CB -0.663 37.004 38.000 -0.554 0.000 1.058 799 I HN 0.302 nan 8.210 nan 0.000 0.410 800 G N 0.527 108.899 108.800 -0.713 0.000 2.422 800 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.218 800 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.218 800 G C 1.790 175.725 174.900 -1.609 0.000 1.146 800 G CA 0.307 44.515 45.100 -1.487 0.000 0.769 800 G HN 0.282 nan 8.290 nan 0.000 0.547 801 R N 0.362 120.292 120.500 -0.950 0.000 2.127 801 R HA -0.020 4.318 4.340 -0.004 0.000 0.238 801 R C 2.960 179.038 176.300 -0.370 0.000 1.134 801 R CA 1.727 57.510 56.100 -0.529 0.000 0.975 801 R CB -0.147 30.052 30.300 -0.169 0.000 0.865 801 R HN 0.469 nan 8.270 nan 0.000 0.447 802 K N 0.899 121.098 120.400 -0.336 0.000 2.166 802 K HA -0.007 4.311 4.320 -0.004 0.000 0.201 802 K C 1.475 177.963 176.600 -0.186 0.000 1.052 802 K CA 1.100 57.267 56.287 -0.201 0.000 0.969 802 K CB 0.125 32.535 32.500 -0.150 0.000 0.761 802 K HN 0.323 nan 8.250 nan 0.000 0.459 803 E N -1.398 118.653 120.200 -0.249 0.000 2.536 803 E HA 0.315 4.663 4.350 -0.004 0.000 0.220 803 E C 1.427 177.950 176.600 -0.128 0.000 0.876 803 E CA 0.113 56.436 56.400 -0.129 0.000 1.190 803 E CB 0.649 30.336 29.700 -0.022 0.000 1.191 803 E HN 0.336 nan 8.360 nan 0.000 0.557 804 L N -1.023 120.025 121.223 -0.291 0.000 2.614 804 L HA 0.197 4.534 4.340 -0.004 0.000 0.185 804 L C 1.484 178.352 176.870 -0.003 0.000 1.098 804 L CA 0.237 54.985 54.840 -0.153 0.000 0.852 804 L CB 0.037 41.982 42.059 -0.191 0.000 1.213 804 L HN 0.227 nan 8.230 nan 0.000 0.491 805 W N 0.163 121.468 121.300 0.008 0.000 2.714 805 W HA 0.604 5.261 4.660 -0.005 0.000 0.353 805 W C 0.588 177.206 176.519 0.165 0.000 0.999 805 W CA -0.511 56.870 57.345 0.059 0.000 1.629 805 W CB -0.935 28.553 29.460 0.047 0.000 1.106 805 W HN -0.107 nan 8.180 nan 0.000 0.545 806 G N 0.963 109.734 108.800 -0.048 0.000 2.588 806 G HA2 0.285 4.243 3.960 -0.004 0.000 0.278 806 G HA3 0.285 4.243 3.960 -0.004 0.000 0.278 806 G C -0.249 174.709 174.900 0.098 0.000 1.307 806 G CA -0.525 44.592 45.100 0.028 0.000 1.016 806 G HN 0.052 nan 8.290 nan 0.000 0.503 807 S N -0.992 114.756 115.700 0.081 0.000 2.516 807 S HA 0.414 4.881 4.470 -0.004 0.000 0.282 807 S C 1.474 176.102 174.600 0.047 0.000 1.286 807 S CA 1.083 59.337 58.200 0.091 0.000 1.066 807 S CB -0.101 63.142 63.200 0.071 0.000 0.884 807 S HN 2.136 nan 8.310 nan 0.000 0.491 808 G N 3.385 112.218 108.800 0.055 0.000 2.176 808 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.253 808 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.253 808 G C 0.589 175.492 174.900 0.005 0.000 0.979 808 G CA 0.123 45.242 45.100 0.031 0.000 0.641 808 G HN 1.222 nan 8.290 nan 0.000 0.530 809 G N 0.049 108.849 108.800 -0.001 0.000 2.683 809 G HA2 0.521 4.479 3.960 -0.004 0.000 0.260 809 G HA3 0.521 4.479 3.960 -0.004 0.000 0.260 809 G C 1.499 176.386 174.900 -0.021 0.000 1.238 809 G CA 0.009 45.098 45.100 -0.018 0.000 0.934 809 G HN 1.177 nan 8.290 nan 0.000 0.534 810 I N -1.781 118.784 120.570 -0.008 0.000 2.454 810 I HA -0.120 4.048 4.170 -0.004 0.000 0.254 810 I C 2.090 178.184 176.117 -0.038 0.000 1.156 810 I CA 0.818 62.110 61.300 -0.013 0.000 1.433 810 I CB -0.470 37.541 38.000 0.018 0.000 1.082 810 I HN 0.174 nan 8.210 nan 0.000 0.432 811 V N 2.261 122.163 119.914 -0.020 0.000 2.332 811 V HA -0.289 3.828 4.120 -0.004 0.000 0.248 811 V C 2.213 178.215 176.094 -0.153 0.000 1.055 811 V CA 2.438 64.700 62.300 -0.063 0.000 1.038 811 V CB -0.971 30.857 31.823 0.009 0.000 0.651 811 V HN 0.450 nan 8.190 nan 0.000 0.450 812 D N -0.429 119.871 120.400 -0.167 0.000 2.221 812 D HA -0.180 4.457 4.640 -0.004 0.000 0.204 812 D C 2.277 178.467 176.300 -0.183 0.000 0.982 812 D CA 1.072 54.979 54.000 -0.155 0.000 0.857 812 D CB -0.183 40.593 40.800 -0.040 0.000 0.934 812 D HN 0.555 nan 8.370 nan 0.000 0.475 813 Q N -0.660 119.044 119.800 -0.160 0.000 2.389 813 Q HA 0.028 4.366 4.340 -0.004 0.000 0.204 813 Q C 1.694 177.563 176.000 -0.218 0.000 0.944 813 Q CA 0.888 56.571 55.803 -0.201 0.000 0.908 813 Q CB 0.385 29.042 28.738 -0.136 0.000 1.002 813 Q HN 0.247 nan 8.270 nan 0.000 0.493 814 S N -1.447 114.140 115.700 -0.187 0.000 2.604 814 S HA 0.257 4.725 4.470 -0.004 0.000 0.235 814 S C 0.324 174.814 174.600 -0.183 0.000 1.043 814 S CA -0.461 57.630 58.200 -0.183 0.000 0.997 814 S CB 0.495 63.596 63.200 -0.166 0.000 0.956 814 S HN 0.057 nan 8.310 nan 0.000 0.535 815 L N 1.591 122.714 121.223 -0.168 0.000 2.334 815 L HA 0.514 4.852 4.340 -0.004 0.000 0.273 815 L C 1.126 177.929 176.870 -0.112 0.000 1.013 815 L CA -0.640 54.121 54.840 -0.132 0.000 0.816 815 L CB 1.916 43.912 42.059 -0.105 0.000 1.278 815 L HN 0.058 nan 8.230 nan 0.000 0.431 816 S N 1.704 117.355 115.700 -0.082 0.000 2.387 816 S HA -0.143 4.325 4.470 -0.004 0.000 0.230 816 S C 1.391 175.991 174.600 0.001 0.000 1.035 816 S CA 1.405 59.578 58.200 -0.045 0.000 1.014 816 S CB -0.131 63.064 63.200 -0.008 0.000 0.836 816 S HN 0.412 nan 8.310 nan 0.000 0.466 817 L N 1.346 122.567 121.223 -0.003 0.000 2.599 817 L HA 0.265 4.602 4.340 -0.004 0.000 0.230 817 L C 1.434 178.360 176.870 0.094 0.000 1.141 817 L CA -0.058 54.811 54.840 0.048 0.000 0.877 817 L CB -1.457 40.609 42.059 0.012 0.000 1.009 817 L HN 0.178 nan 8.230 nan 0.000 0.447 818 G N -1.334 107.467 108.800 0.001 0.000 2.630 818 G HA2 0.340 4.297 3.960 -0.004 0.000 0.236 818 G HA3 0.340 4.297 3.960 -0.004 0.000 0.236 818 G C 1.051 176.073 174.900 0.204 0.000 1.248 818 G CA 0.271 45.329 45.100 -0.071 0.000 0.844 818 G HN 0.502 nan 8.290 nan 0.000 0.588 819 G N -1.356 107.559 108.800 0.192 0.000 2.176 819 G HA2 0.241 4.198 3.960 -0.004 0.000 0.232 819 G HA3 0.241 4.198 3.960 -0.004 0.000 0.232 819 G C 1.284 176.289 174.900 0.176 0.000 0.986 819 G CA 0.906 46.115 45.100 0.183 0.000 0.643 819 G HN 2.553 nan 8.290 nan 0.000 0.522 820 G N -1.262 107.778 108.800 0.400 0.000 2.699 820 G HA2 0.181 4.139 3.960 -0.004 0.000 0.198 820 G HA3 0.181 4.139 3.960 -0.004 0.000 0.198 820 G C 1.879 176.876 174.900 0.163 0.000 1.033 820 G CA 1.150 46.390 45.100 0.233 0.000 0.728 820 G HN 1.761 nan 8.290 nan 0.000 0.484 821 G N 1.168 110.093 108.800 0.208 0.000 2.479 821 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.220 821 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.220 821 G C 1.484 176.511 174.900 0.212 0.000 1.115 821 G CA 2.151 47.350 45.100 0.165 0.000 0.757 821 G HN 0.968 nan 8.290 nan 0.000 0.560 822 H N 0.199 119.336 119.070 0.112 0.000 2.395 822 H HA 0.031 4.584 4.556 -0.004 0.000 0.299 822 H C 2.333 177.756 175.328 0.158 0.000 1.070 822 H CA 1.227 57.362 56.048 0.145 0.000 1.356 822 H CB -1.020 28.805 29.762 0.106 0.000 1.401 822 H HN 0.204 nan 8.280 nan 0.000 0.524 823 V N 1.611 121.227 119.914 -0.496 0.000 2.295 823 V HA -0.228 3.889 4.120 -0.004 0.000 0.246 823 V C 2.649 178.698 176.094 -0.076 0.000 1.049 823 V CA 2.260 64.389 62.300 -0.284 0.000 1.024 823 V CB -1.010 30.639 31.823 -0.290 0.000 0.648 823 V HN 0.465 nan 8.190 nan 0.000 0.447 824 T N 0.318 114.867 114.554 -0.010 0.000 2.746 824 T HA -0.190 4.157 4.350 -0.004 0.000 0.267 824 T C 1.699 176.452 174.700 0.088 0.000 1.039 824 T CA 1.915 64.040 62.100 0.042 0.000 1.142 824 T CB -0.418 68.491 68.868 0.068 0.000 0.866 824 T HN 0.436 nan 8.240 nan 0.000 0.444 825 F N 1.775 121.720 119.950 -0.009 0.000 2.102 825 F HA 0.008 4.532 4.527 -0.004 0.000 0.298 825 F C 2.202 177.984 175.800 -0.030 0.000 1.105 825 F CA 1.166 59.169 58.000 0.004 0.000 1.239 825 F CB -0.470 38.553 39.000 0.038 0.000 0.991 825 F HN 0.046 nan 8.300 nan 0.000 0.474 826 M N -0.093 119.442 119.600 -0.108 0.000 2.159 826 M HA -0.207 4.270 4.480 -0.004 0.000 0.263 826 M C 2.041 178.220 176.300 -0.201 0.000 1.063 826 M CA 1.798 56.946 55.300 -0.253 0.000 1.110 826 M CB -0.645 31.854 32.600 -0.168 0.000 1.374 826 M HN 0.202 nan 8.290 nan 0.000 0.411 827 E N 0.521 120.653 120.200 -0.113 0.000 2.038 827 E HA -0.243 4.104 4.350 -0.004 0.000 0.195 827 E C 2.015 178.554 176.600 -0.101 0.000 1.000 827 E CA 1.345 57.717 56.400 -0.048 0.000 0.803 827 E CB -0.193 29.497 29.700 -0.017 0.000 0.750 827 E HN 0.401 nan 8.360 nan 0.000 0.448 828 K N 0.660 120.974 120.400 -0.143 0.000 2.044 828 K HA -0.207 4.110 4.320 -0.004 0.000 0.210 828 K C 2.206 178.654 176.600 -0.254 0.000 1.049 828 K CA 1.808 57.991 56.287 -0.173 0.000 0.927 828 K CB -0.207 32.225 32.500 -0.112 0.000 0.713 828 K HN 0.195 nan 8.250 nan 0.000 0.443 829 C N 0.250 119.310 119.300 -0.400 0.000 2.429 829 C HA -0.111 4.346 4.460 -0.004 0.000 0.277 829 C C 2.415 177.268 174.990 -0.230 0.000 1.262 829 C CA 0.403 59.194 59.018 -0.378 0.000 1.733 829 C CB -1.123 26.283 27.740 -0.556 0.000 2.010 829 C HN 0.568 nan 8.230 nan 0.000 0.483 830 F N 2.171 121.927 119.950 -0.325 0.000 2.171 830 F HA -0.094 4.430 4.527 -0.004 0.000 0.300 830 F C 2.196 177.867 175.800 -0.214 0.000 1.090 830 F CA 1.476 59.294 58.000 -0.303 0.000 1.293 830 F CB -0.562 38.261 39.000 -0.295 0.000 1.013 830 F HN 0.164 nan 8.300 nan 0.000 0.486 831 K N 0.088 120.227 120.400 -0.436 0.000 2.228 831 K HA -0.217 4.100 4.320 -0.004 0.000 0.205 831 K C 1.627 178.062 176.600 -0.274 0.000 1.045 831 K CA 1.935 57.893 56.287 -0.548 0.000 0.931 831 K CB -0.257 31.932 32.500 -0.518 0.000 0.727 831 K HN 0.470 nan 8.250 nan 0.000 0.458 832 E N 0.305 120.373 120.200 -0.220 0.000 2.472 832 E HA 0.030 4.378 4.350 -0.004 0.000 0.196 832 E C -0.214 176.333 176.600 -0.088 0.000 1.033 832 E CA -0.162 56.159 56.400 -0.131 0.000 0.886 832 E CB 0.595 30.237 29.700 -0.097 0.000 0.944 832 E HN -0.051 nan 8.360 nan 0.000 0.492 833 V N 2.354 122.170 119.914 -0.164 0.000 2.599 833 V HA -0.032 4.085 4.120 -0.004 0.000 0.300 833 V C 0.011 176.169 176.094 0.106 0.000 1.034 833 V CA 0.465 62.703 62.300 -0.103 0.000 1.115 833 V CB 0.460 32.094 31.823 -0.315 0.000 0.934 833 V HN 0.185 nan 8.190 nan 0.000 0.485 834 N N 2.570 121.400 118.700 0.217 0.000 2.225 834 N HA 0.379 5.117 4.740 -0.004 0.000 0.298 834 N C 0.378 176.211 175.510 0.537 0.000 1.076 834 N CA -0.835 52.415 53.050 0.332 0.000 0.792 834 N CB 1.482 40.095 38.487 0.210 0.000 1.498 834 N HN 0.470 nan 8.380 nan 0.000 0.474 835 L N 2.610 124.202 121.223 0.615 0.000 2.187 835 L HA -0.103 4.234 4.340 -0.004 0.000 0.213 835 L C 1.689 178.876 176.870 0.529 0.000 1.100 835 L CA 1.846 57.044 54.840 0.598 0.000 0.765 835 L CB -0.452 41.821 42.059 0.356 0.000 0.904 835 L HN 0.730 nan 8.230 nan 0.000 0.437 836 Q N -0.788 119.240 119.800 0.380 0.000 2.234 836 Q HA -0.208 4.129 4.340 -0.004 0.000 0.206 836 Q C 1.449 177.626 176.000 0.295 0.000 0.980 836 Q CA 1.447 57.421 55.803 0.284 0.000 0.869 836 Q CB -0.188 28.650 28.738 0.167 0.000 0.912 836 Q HN 0.589 nan 8.270 nan 0.000 0.436 837 D N -0.346 120.256 120.400 0.336 0.000 2.264 837 D HA -0.138 4.500 4.640 -0.004 0.000 0.208 837 D C 0.823 177.197 176.300 0.124 0.000 0.966 837 D CA 1.081 55.187 54.000 0.176 0.000 0.864 837 D CB -0.053 40.779 40.800 0.054 0.000 0.933 837 D HN 0.375 nan 8.370 nan 0.000 0.499 838 Y N -0.676 119.766 120.300 0.237 0.000 2.490 838 Y HA 0.074 4.622 4.550 -0.004 0.000 0.281 838 Y C 0.594 176.640 175.900 0.244 0.000 1.174 838 Y CA -0.113 58.149 58.100 0.270 0.000 1.295 838 Y CB -0.364 38.280 38.460 0.306 0.000 1.062 838 Y HN 0.006 nan 8.280 nan 0.000 0.522 839 H N 0.589 119.763 119.070 0.174 0.000 2.820 839 H HA 0.164 4.718 4.556 -0.004 0.000 0.278 839 H C 1.109 176.104 175.328 -0.555 0.000 1.142 839 H CA -0.397 55.566 56.048 -0.142 0.000 1.346 839 H CB 0.593 30.346 29.762 -0.015 0.000 1.438 839 H HN 0.193 nan 8.280 nan 0.000 0.473 840 L N 7.269 127.798 121.223 -1.157 0.000 2.017 840 L HA 0.032 4.369 4.340 -0.004 0.000 0.208 840 L C -0.949 175.556 176.870 -0.609 0.000 1.073 840 L CA 1.424 55.793 54.840 -0.785 0.000 0.745 840 L CB -0.642 40.838 42.059 -0.965 0.000 0.894 840 L HN 0.597 nan 8.230 nan 0.000 0.432 841 P HA -0.125 nan 4.420 nan 0.000 0.217 841 P C 0.956 178.160 177.300 -0.159 0.000 1.150 841 P CA 1.789 64.655 63.100 -0.390 0.000 0.832 841 P CB -0.246 31.247 31.700 -0.344 0.000 0.787 842 N N -0.661 118.017 118.700 -0.036 0.000 2.216 842 N HA -0.075 4.662 4.740 -0.004 0.000 0.183 842 N C 1.752 177.222 175.510 -0.066 0.000 1.017 842 N CA 0.798 53.770 53.050 -0.130 0.000 0.861 842 N CB -0.323 37.969 38.487 -0.324 0.000 0.986 842 N HN 0.052 nan 8.380 nan 0.000 0.428 843 A N 1.267 124.061 122.820 -0.043 0.000 1.898 843 A HA -0.037 4.280 4.320 -0.004 0.000 0.216 843 A C 2.115 179.706 177.584 0.011 0.000 1.181 843 A CA 0.857 52.894 52.037 0.000 0.000 0.620 843 A CB -0.576 18.436 19.000 0.020 0.000 0.819 843 A HN 0.143 nan 8.150 nan 0.000 0.442 844 L N -0.762 120.446 121.223 -0.024 0.000 2.093 844 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 844 L C 2.591 179.478 176.870 0.028 0.000 1.085 844 L CA 1.882 56.731 54.840 0.016 0.000 0.755 844 L CB -0.420 41.608 42.059 -0.052 0.000 0.904 844 L HN 0.447 nan 8.230 nan 0.000 0.435 845 K N 0.889 121.282 120.400 -0.012 0.000 2.057 845 K HA -0.232 4.086 4.320 -0.004 0.000 0.207 845 K C 2.239 178.847 176.600 0.014 0.000 1.049 845 K CA 1.438 57.724 56.287 -0.001 0.000 0.931 845 K CB -0.016 32.467 32.500 -0.028 0.000 0.714 845 K HN 0.041 nan 8.250 nan 0.000 0.440 846 K N 0.511 120.915 120.400 0.007 0.000 2.063 846 K HA -0.159 4.159 4.320 -0.004 0.000 0.208 846 K C 1.926 178.548 176.600 0.037 0.000 1.048 846 K CA 1.519 57.816 56.287 0.016 0.000 0.928 846 K CB 0.016 32.524 32.500 0.013 0.000 0.713 846 K HN 0.117 nan 8.250 nan 0.000 0.442 847 R N -0.914 119.621 120.500 0.058 0.000 2.280 847 R HA -0.003 4.334 4.340 -0.004 0.000 0.207 847 R C 0.975 177.340 176.300 0.107 0.000 1.043 847 R CA 0.640 56.790 56.100 0.083 0.000 1.006 847 R CB 0.063 30.431 30.300 0.113 0.000 0.885 847 R HN 0.526 nan 8.270 nan 0.000 0.467 848 G N 0.855 109.714 108.800 0.099 0.000 2.160 848 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.251 848 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.251 848 G C 0.494 175.532 174.900 0.229 0.000 1.008 848 G CA 0.393 45.565 45.100 0.121 0.000 0.724 848 G HN 0.344 nan 8.290 nan 0.000 0.514 849 V N -1.958 118.088 119.914 0.219 0.000 3.214 849 V HA 0.443 4.561 4.120 -0.004 0.000 0.330 849 V C 1.170 177.403 176.094 0.231 0.000 1.403 849 V CA 0.964 63.426 62.300 0.269 0.000 1.143 849 V CB 0.669 32.686 31.823 0.323 0.000 1.098 849 V HN 0.342 nan 8.190 nan 0.000 0.463 850 D N -0.818 119.662 120.400 0.133 0.000 2.363 850 D HA 0.044 4.681 4.640 -0.004 0.000 0.214 850 D C 0.225 176.555 176.300 0.049 0.000 1.093 850 D CA 0.025 54.059 54.000 0.057 0.000 0.837 850 D CB 0.190 40.990 40.800 0.001 0.000 0.948 850 D HN 0.470 nan 8.370 nan 0.000 0.507 851 D N 1.595 122.046 120.400 0.084 0.000 2.443 851 D HA 0.144 4.781 4.640 -0.004 0.000 0.221 851 D C -1.620 174.723 176.300 0.072 0.000 1.097 851 D CA -2.120 51.922 54.000 0.069 0.000 0.865 851 D CB 2.038 42.885 40.800 0.079 0.000 1.034 851 D HN -0.070 nan 8.370 nan 0.000 0.511 852 P HA -0.107 nan 4.420 nan 0.000 0.226 852 P C 1.153 178.481 177.300 0.046 0.000 1.153 852 P CA 0.561 63.686 63.100 0.041 0.000 0.777 852 P CB 0.189 31.906 31.700 0.029 0.000 0.794 853 S N -0.293 115.442 115.700 0.058 0.000 2.428 853 S HA -0.017 4.450 4.470 -0.004 0.000 0.230 853 S C 1.835 176.503 174.600 0.113 0.000 1.014 853 S CA 0.652 58.894 58.200 0.070 0.000 0.957 853 S CB -0.601 62.637 63.200 0.064 0.000 0.784 853 S HN 0.175 nan 8.310 nan 0.000 0.499 854 K N -0.175 120.306 120.400 0.135 0.000 2.202 854 K HA 0.320 4.637 4.320 -0.004 0.000 0.201 854 K C -0.164 176.563 176.600 0.212 0.000 1.051 854 K CA 0.210 56.638 56.287 0.234 0.000 0.977 854 K CB 0.084 32.707 32.500 0.205 0.000 0.792 854 K HN 0.279 nan 8.250 nan 0.000 0.469 855 L N 2.827 124.094 121.223 0.075 0.000 2.433 855 L HA 0.357 4.695 4.340 -0.004 0.000 0.256 855 L C -2.910 173.911 176.870 -0.080 0.000 1.063 855 L CA -2.436 52.336 54.840 -0.113 0.000 0.922 855 L CB 0.993 42.874 42.059 -0.296 0.000 1.238 855 L HN -0.162 nan 8.230 nan 0.000 0.466 856 P HA 0.437 nan 4.420 nan 0.000 0.276 856 P C 0.393 177.613 177.300 -0.135 0.000 1.261 856 P CA 0.170 63.234 63.100 -0.060 0.000 0.800 856 P CB 0.897 32.577 31.700 -0.033 0.000 1.066 857 G N -0.298 108.402 108.800 -0.167 0.000 2.225 857 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.264 857 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.264 857 G C -0.532 173.841 174.900 -0.878 0.000 1.060 857 G CA -0.387 44.461 45.100 -0.421 0.000 0.833 857 G HN 0.500 nan 8.290 nan 0.000 0.498 858 F N 1.514 120.948 119.950 -0.860 0.000 2.363 858 F HA 0.619 5.143 4.527 -0.004 0.000 0.366 858 F C 0.834 176.284 175.800 -0.583 0.000 1.083 858 F CA -2.770 54.833 58.000 -0.662 0.000 1.176 858 F CB 0.099 38.881 39.000 -0.364 0.000 1.432 858 F HN 0.166 nan 8.300 nan 0.000 0.482 859 Y N 2.916 123.142 120.300 -0.123 0.000 2.448 859 Y HA -0.165 4.383 4.550 -0.003 0.000 0.289 859 Y C 2.090 177.679 175.900 -0.519 0.000 1.114 859 Y CA 0.829 58.722 58.100 -0.345 0.000 1.235 859 Y CB -0.452 37.779 38.460 -0.382 0.000 1.045 859 Y HN 0.569 nan 8.280 nan 0.000 0.554 860 Y N 2.048 121.954 120.300 -0.657 0.000 2.114 860 Y HA -0.328 4.220 4.550 -0.005 0.000 0.282 860 Y C 2.692 178.396 175.900 -0.327 0.000 1.165 860 Y CA 1.970 59.898 58.100 -0.287 0.000 1.148 860 Y CB -0.363 38.091 38.460 -0.009 0.000 0.972 860 Y HN 0.009 nan 8.280 nan 0.000 0.504 861 R N 0.222 120.162 120.500 -0.933 0.000 2.070 861 R HA -0.165 4.173 4.340 -0.004 0.000 0.233 861 R C 1.766 177.768 176.300 -0.497 0.000 1.137 861 R CA 2.146 57.644 56.100 -1.003 0.000 0.945 861 R CB -0.528 28.951 30.300 -1.368 0.000 0.845 861 R HN 0.321 nan 8.270 nan 0.000 0.430 862 D N 0.671 120.880 120.400 -0.319 0.000 2.097 862 D HA -0.148 4.490 4.640 -0.004 0.000 0.195 862 D C 1.527 177.803 176.300 -0.040 0.000 0.989 862 D CA 1.457 55.388 54.000 -0.114 0.000 0.827 862 D CB -0.392 40.414 40.800 0.010 0.000 0.966 862 D HN 0.329 nan 8.370 nan 0.000 0.456 863 D N -0.219 120.185 120.400 0.006 0.000 2.123 863 D HA -0.026 4.611 4.640 -0.004 0.000 0.200 863 D C 2.192 178.555 176.300 0.104 0.000 0.976 863 D CA 1.198 55.260 54.000 0.103 0.000 0.831 863 D CB -0.687 40.255 40.800 0.237 0.000 0.974 863 D HN 0.247 nan 8.370 nan 0.000 0.469 864 G N 0.889 109.689 108.800 0.000 0.000 2.440 864 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.218 864 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.218 864 G C 1.742 176.715 174.900 0.121 0.000 1.154 864 G CA 0.323 45.486 45.100 0.104 0.000 0.767 864 G HN 0.239 nan 8.290 nan 0.000 0.552 865 L N 0.550 121.740 121.223 -0.055 0.000 2.093 865 L HA -0.041 4.296 4.340 -0.004 0.000 0.208 865 L C 3.425 180.364 176.870 0.115 0.000 1.085 865 L CA 0.922 55.747 54.840 -0.025 0.000 0.755 865 L CB -0.375 41.621 42.059 -0.106 0.000 0.904 865 L HN 0.322 nan 8.230 nan 0.000 0.435 866 A N 0.145 123.028 122.820 0.104 0.000 1.877 866 A HA -0.185 4.132 4.320 -0.004 0.000 0.216 866 A C 2.214 179.911 177.584 0.187 0.000 1.186 866 A CA 1.545 53.657 52.037 0.125 0.000 0.620 866 A CB -0.683 18.376 19.000 0.098 0.000 0.822 866 A HN 0.361 nan 8.150 nan 0.000 0.443 867 L N -1.798 119.573 121.223 0.247 0.000 2.109 867 L HA -0.155 4.182 4.340 -0.004 0.000 0.207 867 L C 2.586 179.691 176.870 0.391 0.000 1.086 867 L CA 1.010 56.041 54.840 0.317 0.000 0.760 867 L CB -0.489 41.796 42.059 0.376 0.000 0.910 867 L HN 0.780 nan 8.230 nan 0.000 0.437 868 W N 1.635 123.061 121.300 0.210 0.000 2.318 868 W HA -0.268 4.389 4.660 -0.005 0.000 0.313 868 W C 2.315 178.849 176.519 0.026 0.000 1.221 868 W CA 2.132 59.471 57.345 -0.010 0.000 1.266 868 W CB -0.150 29.100 29.460 -0.350 0.000 1.150 868 W HN 0.271 nan 8.180 nan 0.000 0.496 869 E N 0.851 121.202 120.200 0.252 0.000 2.077 869 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 869 E C 2.179 178.831 176.600 0.087 0.000 0.989 869 E CA 1.764 58.258 56.400 0.155 0.000 0.800 869 E CB -0.515 29.289 29.700 0.173 0.000 0.746 869 E HN 0.237 nan 8.360 nan 0.000 0.452 870 A N 1.122 124.037 122.820 0.159 0.000 1.902 870 A HA -0.133 4.184 4.320 -0.004 0.000 0.217 870 A C 2.390 180.105 177.584 0.218 0.000 1.181 870 A CA 1.408 53.590 52.037 0.243 0.000 0.623 870 A CB -0.614 18.576 19.000 0.317 0.000 0.818 870 A HN 0.305 nan 8.150 nan 0.000 0.443 871 I N -0.824 119.832 120.570 0.143 0.000 2.252 871 I HA -0.215 3.952 4.170 -0.004 0.000 0.245 871 I C 2.559 178.541 176.117 -0.225 0.000 1.102 871 I CA 1.590 62.851 61.300 -0.065 0.000 1.385 871 I CB -0.302 37.696 38.000 -0.004 0.000 1.064 871 I HN 0.510 nan 8.210 nan 0.000 0.414 872 E N 0.660 120.666 120.200 -0.323 0.000 2.077 872 E HA -0.218 4.129 4.350 -0.004 0.000 0.193 872 E C 2.063 178.561 176.600 -0.170 0.000 0.989 872 E CA 1.868 58.069 56.400 -0.331 0.000 0.800 872 E CB 0.078 29.561 29.700 -0.361 0.000 0.746 872 E HN 0.391 nan 8.360 nan 0.000 0.452 873 T N 0.761 115.267 114.554 -0.079 0.000 2.708 873 T HA -0.175 4.173 4.350 -0.004 0.000 0.266 873 T C 1.382 176.052 174.700 -0.049 0.000 1.037 873 T CA 1.365 63.450 62.100 -0.026 0.000 1.146 873 T CB -0.467 68.428 68.868 0.046 0.000 0.865 873 T HN 0.253 nan 8.240 nan 0.000 0.435 874 F N 1.835 121.632 119.950 -0.255 0.000 2.075 874 F HA -0.044 4.482 4.527 -0.003 0.000 0.297 874 F C 1.984 177.609 175.800 -0.291 0.000 1.113 874 F CA 0.884 58.665 58.000 -0.365 0.000 1.218 874 F CB -0.716 37.709 39.000 -0.959 0.000 0.984 874 F HN 0.102 nan 8.300 nan 0.000 0.472 875 I N 0.356 120.602 120.570 -0.540 0.000 2.179 875 I HA -0.249 3.918 4.170 -0.004 0.000 0.242 875 I C 2.802 178.697 176.117 -0.371 0.000 1.088 875 I CA 1.450 62.425 61.300 -0.541 0.000 1.357 875 I CB -1.471 36.326 38.000 -0.339 0.000 1.051 875 I HN 0.326 nan 8.210 nan 0.000 0.409 876 G N 0.522 109.170 108.800 -0.253 0.000 2.469 876 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.219 876 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.219 876 G C 1.522 176.323 174.900 -0.164 0.000 1.150 876 G CA 0.928 45.927 45.100 -0.169 0.000 0.763 876 G HN 0.457 nan 8.290 nan 0.000 0.561 877 E N -0.199 119.881 120.200 -0.200 0.000 2.107 877 E HA -0.026 4.322 4.350 -0.004 0.000 0.191 877 E C 2.533 179.008 176.600 -0.209 0.000 0.982 877 E CA 0.317 56.617 56.400 -0.166 0.000 0.809 877 E CB -0.037 29.594 29.700 -0.115 0.000 0.756 877 E HN 0.323 nan 8.360 nan 0.000 0.459 878 I N 1.151 121.510 120.570 -0.352 0.000 2.226 878 I HA -0.241 3.926 4.170 -0.004 0.000 0.245 878 I C 2.381 178.526 176.117 0.046 0.000 1.100 878 I CA 1.278 62.438 61.300 -0.234 0.000 1.374 878 I CB -0.740 36.978 38.000 -0.470 0.000 1.057 878 I HN 0.166 nan 8.210 nan 0.000 0.413 879 I N 1.056 121.619 120.570 -0.013 0.000 2.208 879 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 879 I C 2.624 178.850 176.117 0.182 0.000 1.097 879 I CA 1.409 62.790 61.300 0.136 0.000 1.363 879 I CB -0.341 37.626 38.000 -0.056 0.000 1.051 879 I HN 0.126 nan 8.210 nan 0.000 0.413 880 A N 0.430 123.268 122.820 0.031 0.000 2.067 880 A HA -0.083 4.234 4.320 -0.004 0.000 0.219 880 A C 2.206 179.758 177.584 -0.053 0.000 1.158 880 A CA 1.096 53.135 52.037 0.003 0.000 0.661 880 A CB -0.632 18.344 19.000 -0.039 0.000 0.801 880 A HN 0.411 nan 8.150 nan 0.000 0.452 881 I N -2.258 118.234 120.570 -0.130 0.000 2.286 881 I HA -0.146 4.021 4.170 -0.004 0.000 0.245 881 I C 1.787 177.599 176.117 -0.507 0.000 1.104 881 I CA 1.222 62.282 61.300 -0.401 0.000 1.397 881 I CB -0.145 37.455 38.000 -0.667 0.000 1.072 881 I HN 0.339 nan 8.210 nan 0.000 0.417 882 F N -1.276 118.642 119.950 -0.053 0.000 2.678 882 F HA 0.153 4.677 4.527 -0.005 0.000 0.291 882 F C 0.124 175.767 175.800 -0.261 0.000 1.123 882 F CA -0.179 57.708 58.000 -0.189 0.000 1.395 882 F CB 0.125 38.952 39.000 -0.289 0.000 1.121 882 F HN -0.163 nan 8.300 nan 0.000 0.592 883 Y N 1.071 121.438 120.300 0.112 0.000 2.345 883 Y HA 0.338 4.885 4.550 -0.004 0.000 0.331 883 Y C 0.962 176.893 175.900 0.050 0.000 0.959 883 Y CA -1.246 56.913 58.100 0.099 0.000 1.204 883 Y CB 1.011 39.520 38.460 0.081 0.000 1.135 883 Y HN -0.239 nan 8.280 nan 0.000 0.477 884 K N 1.962 122.471 120.400 0.182 0.000 2.400 884 K HA 0.104 4.422 4.320 -0.004 0.000 0.194 884 K C -0.341 176.313 176.600 0.090 0.000 1.033 884 K CA 0.375 56.720 56.287 0.097 0.000 1.021 884 K CB -0.160 32.377 32.500 0.061 0.000 0.808 884 K HN 0.874 nan 8.250 nan 0.000 0.505 885 N N -1.639 117.135 118.700 0.123 0.000 3.339 885 N HA 0.068 4.806 4.740 -0.004 0.000 0.275 885 N C -0.366 175.202 175.510 0.097 0.000 1.514 885 N CA -0.576 52.523 53.050 0.083 0.000 0.879 885 N CB 0.048 38.569 38.487 0.057 0.000 1.557 885 N HN -0.399 nan 8.380 nan 0.000 0.524 886 D N -0.589 119.847 120.400 0.060 0.000 2.178 886 D HA -0.061 4.576 4.640 -0.004 0.000 0.202 886 D C 0.452 176.792 176.300 0.067 0.000 0.974 886 D CA 1.009 55.042 54.000 0.054 0.000 0.841 886 D CB -0.214 40.608 40.800 0.037 0.000 0.953 886 D HN 0.492 nan 8.370 nan 0.000 0.478 887 D N 0.797 121.226 120.400 0.047 0.000 2.149 887 D HA -0.133 4.505 4.640 -0.004 0.000 0.198 887 D C 1.462 177.769 176.300 0.011 0.000 0.990 887 D CA 0.843 54.849 54.000 0.010 0.000 0.839 887 D CB -0.157 40.628 40.800 -0.025 0.000 0.948 887 D HN 0.137 nan 8.370 nan 0.000 0.460 888 D N -0.258 120.209 120.400 0.113 0.000 2.144 888 D HA -0.102 4.536 4.640 -0.004 0.000 0.199 888 D C 2.256 178.852 176.300 0.494 0.000 0.984 888 D CA 0.390 54.570 54.000 0.299 0.000 0.834 888 D CB -0.149 40.928 40.800 0.462 0.000 0.955 888 D HN 0.080 nan 8.370 nan 0.000 0.465 889 V N 0.893 121.040 119.914 0.389 0.000 2.295 889 V HA -0.226 3.891 4.120 -0.004 0.000 0.246 889 V C 2.270 178.513 176.094 0.248 0.000 1.049 889 V CA 1.540 64.003 62.300 0.272 0.000 1.024 889 V CB -0.368 31.445 31.823 -0.016 0.000 0.648 889 V HN 0.176 nan 8.190 nan 0.000 0.447 890 K N -0.079 120.412 120.400 0.151 0.000 2.147 890 K HA -0.114 4.203 4.320 -0.004 0.000 0.205 890 K C 2.262 178.913 176.600 0.085 0.000 1.049 890 K CA 1.246 57.599 56.287 0.109 0.000 0.936 890 K CB -0.201 32.327 32.500 0.047 0.000 0.722 890 K HN 0.394 nan 8.250 nan 0.000 0.446 891 R N 0.806 121.313 120.500 0.013 0.000 2.275 891 R HA -0.027 4.310 4.340 -0.004 0.000 0.199 891 R C 0.273 176.668 176.300 0.159 0.000 0.989 891 R CA 0.237 56.271 56.100 -0.110 0.000 1.016 891 R CB 0.011 29.920 30.300 -0.652 0.000 0.918 891 R HN 0.091 nan 8.270 nan 0.000 0.473 892 D N 1.354 121.991 120.400 0.394 0.000 2.402 892 D HA -0.032 4.606 4.640 -0.004 0.000 0.235 892 D C 0.416 176.930 176.300 0.357 0.000 1.226 892 D CA -0.157 54.159 54.000 0.526 0.000 0.918 892 D CB 0.197 41.373 40.800 0.627 0.000 1.043 892 D HN 0.230 nan 8.370 nan 0.000 0.506 893 N N 2.494 121.366 118.700 0.286 0.000 2.289 893 N HA -0.182 4.555 4.740 -0.004 0.000 0.184 893 N C 1.115 176.757 175.510 0.218 0.000 1.016 893 N CA 0.832 54.008 53.050 0.210 0.000 0.872 893 N CB 0.034 38.616 38.487 0.158 0.000 0.973 893 N HN 0.426 nan 8.380 nan 0.000 0.433 894 E N 0.035 120.377 120.200 0.237 0.000 2.046 894 E HA -0.089 4.258 4.350 -0.004 0.000 0.190 894 E C 1.654 178.380 176.600 0.210 0.000 0.982 894 E CA 0.651 57.165 56.400 0.190 0.000 0.800 894 E CB -0.061 29.729 29.700 0.149 0.000 0.756 894 E HN 0.291 nan 8.360 nan 0.000 0.449 895 I N 1.523 122.239 120.570 0.243 0.000 2.286 895 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 895 I C 2.046 178.474 176.117 0.520 0.000 1.115 895 I CA 1.405 62.897 61.300 0.319 0.000 1.392 895 I CB -0.066 38.110 38.000 0.294 0.000 1.065 895 I HN 0.049 nan 8.210 nan 0.000 0.418 896 Q N -0.315 119.721 119.800 0.393 0.000 2.046 896 Q HA -0.115 4.223 4.340 -0.004 0.000 0.200 896 Q C 2.415 178.582 176.000 0.279 0.000 0.975 896 Q CA 1.805 57.793 55.803 0.308 0.000 0.836 896 Q CB -0.680 28.179 28.738 0.202 0.000 0.896 896 Q HN 0.455 nan 8.270 nan 0.000 0.428 897 S N 0.594 116.457 115.700 0.272 0.000 2.382 897 S HA -0.158 4.309 4.470 -0.004 0.000 0.228 897 S C 1.353 176.154 174.600 0.335 0.000 1.027 897 S CA 1.042 59.410 58.200 0.280 0.000 0.991 897 S CB -0.400 62.940 63.200 0.234 0.000 0.823 897 S HN 0.505 nan 8.310 nan 0.000 0.469 898 W N 1.791 123.185 121.300 0.156 0.000 2.333 898 W HA -0.148 4.509 4.660 -0.004 0.000 0.316 898 W C 1.889 178.481 176.519 0.121 0.000 1.215 898 W CA 1.110 58.540 57.345 0.141 0.000 1.278 898 W CB -0.555 28.988 29.460 0.138 0.000 1.154 898 W HN 0.238 nan 8.180 nan 0.000 0.486 899 I N -0.531 120.164 120.570 0.209 0.000 2.500 899 I HA -0.177 3.990 4.170 -0.004 0.000 0.252 899 I C 2.245 178.259 176.117 -0.172 0.000 1.142 899 I CA 1.446 62.641 61.300 -0.175 0.000 1.451 899 I CB -1.113 36.712 38.000 -0.292 0.000 1.093 899 I HN 0.173 nan 8.210 nan 0.000 0.430 900 Y N 0.821 121.062 120.300 -0.097 0.000 2.242 900 Y HA -0.227 4.321 4.550 -0.004 0.000 0.291 900 Y C 2.224 178.103 175.900 -0.034 0.000 1.137 900 Y CA 1.957 60.021 58.100 -0.060 0.000 1.181 900 Y CB -0.374 38.076 38.460 -0.016 0.000 0.989 900 Y HN 0.239 nan 8.280 nan 0.000 0.527 901 D N -0.615 119.768 120.400 -0.029 0.000 2.144 901 D HA -0.157 4.480 4.640 -0.004 0.000 0.199 901 D C 2.196 178.351 176.300 -0.242 0.000 0.984 901 D CA 1.448 55.432 54.000 -0.027 0.000 0.834 901 D CB -0.091 40.849 40.800 0.234 0.000 0.955 901 D HN 0.273 nan 8.370 nan 0.000 0.465 902 V N -0.167 119.507 119.914 -0.399 0.000 2.358 902 V HA -0.212 3.905 4.120 -0.004 0.000 0.246 902 V C 2.324 178.082 176.094 -0.560 0.000 1.047 902 V CA 1.967 63.877 62.300 -0.651 0.000 1.035 902 V CB -0.743 30.309 31.823 -1.285 0.000 0.658 902 V HN 0.339 nan 8.190 nan 0.000 0.452 903 H N 0.850 119.588 119.070 -0.553 0.000 2.352 903 H HA -0.225 4.329 4.556 -0.004 0.000 0.299 903 H C 2.197 177.269 175.328 -0.426 0.000 1.097 903 H CA 2.481 58.271 56.048 -0.429 0.000 1.311 903 H CB 0.095 29.620 29.762 -0.395 0.000 1.377 903 H HN 0.320 nan 8.280 nan 0.000 0.504 904 K N -0.332 119.696 120.400 -0.621 0.000 2.168 904 K HA 0.109 4.427 4.320 -0.004 0.000 0.201 904 K C 1.044 177.344 176.600 -0.500 0.000 1.049 904 K CA 1.537 57.469 56.287 -0.593 0.000 0.974 904 K CB 0.343 32.415 32.500 -0.713 0.000 0.792 904 K HN 0.470 nan 8.250 nan 0.000 0.463 905 N N -1.400 116.935 118.700 -0.608 0.000 2.181 905 N HA 0.177 4.914 4.740 -0.004 0.000 0.207 905 N C 0.918 175.784 175.510 -1.073 0.000 1.182 905 N CA 0.242 52.804 53.050 -0.814 0.000 0.893 905 N CB 1.271 39.068 38.487 -1.150 0.000 1.032 905 N HN 0.222 nan 8.380 nan 0.000 0.513 906 G N -0.006 108.295 108.800 -0.831 0.000 2.760 906 G HA2 -0.018 3.939 3.960 -0.004 0.000 0.214 906 G HA3 -0.018 3.939 3.960 -0.004 0.000 0.214 906 G C -0.503 174.466 174.900 0.114 0.000 1.212 906 G CA -0.115 44.664 45.100 -0.535 0.000 0.858 906 G HN 0.131 nan 8.290 nan 0.000 0.611 907 W N 2.909 124.089 121.300 -0.201 0.000 2.060 907 W HA 0.622 5.280 4.660 -0.005 0.000 0.347 907 W C -0.009 176.525 176.519 0.024 0.000 0.831 907 W CA -1.812 55.572 57.345 0.064 0.000 1.590 907 W CB -0.374 29.120 29.460 0.057 0.000 1.737 907 W HN -0.035 nan 8.180 nan 0.000 0.329 908 R N 0.828 121.434 120.500 0.177 0.000 2.389 908 R HA 0.286 4.624 4.340 -0.004 0.000 0.295 908 R C -0.008 176.272 176.300 -0.033 0.000 1.075 908 R CA -0.422 55.641 56.100 -0.062 0.000 1.005 908 R CB 1.109 31.280 30.300 -0.215 0.000 0.987 908 R HN -0.079 nan 8.270 nan 0.000 0.452 909 V N 4.986 124.828 119.914 -0.120 0.000 2.313 909 V HA 0.054 4.171 4.120 -0.004 0.000 0.252 909 V C 0.211 176.128 176.094 -0.295 0.000 1.112 909 V CA -0.229 61.946 62.300 -0.208 0.000 0.984 909 V CB -0.255 31.436 31.823 -0.220 0.000 1.157 909 V HN 0.653 nan 8.190 nan 0.000 0.493 910 N N 4.937 123.312 118.700 -0.542 0.000 2.530 910 N HA 0.506 5.243 4.740 -0.004 0.000 0.283 910 N C -2.661 172.758 175.510 -0.151 0.000 1.238 910 N CA -2.005 50.809 53.050 -0.393 0.000 0.971 910 N CB 1.029 39.229 38.487 -0.478 0.000 1.195 910 N HN 0.186 nan 8.380 nan 0.000 0.583 911 P HA 0.108 nan 4.420 nan 0.000 0.264 911 P C 0.475 177.852 177.300 0.130 0.000 1.193 911 P CA 0.836 63.951 63.100 0.025 0.000 0.763 911 P CB 0.211 31.915 31.700 0.007 0.000 0.810 912 G N 1.468 110.319 108.800 0.085 0.000 2.175 912 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.244 912 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.244 912 G C 0.055 174.979 174.900 0.041 0.000 0.982 912 G CA -0.382 44.754 45.100 0.060 0.000 0.641 912 G HN 0.667 nan 8.290 nan 0.000 0.527 913 H N 0.913 119.925 119.070 -0.097 0.000 2.473 913 H HA 0.354 4.907 4.556 -0.004 0.000 0.327 913 H C 0.333 175.514 175.328 -0.245 0.000 1.105 913 H CA -0.785 55.161 56.048 -0.170 0.000 1.280 913 H CB 0.975 30.629 29.762 -0.180 0.000 1.450 913 H HN 0.189 nan 8.280 nan 0.000 0.492 914 Q N 1.501 121.184 119.800 -0.196 0.000 2.524 914 Q HA -0.042 4.295 4.340 -0.004 0.000 0.246 914 Q C -0.100 175.661 176.000 -0.399 0.000 1.063 914 Q CA 0.141 55.809 55.803 -0.224 0.000 0.945 914 Q CB 0.585 29.222 28.738 -0.168 0.000 1.292 914 Q HN 0.637 nan 8.270 nan 0.000 0.518 915 D N -0.025 120.222 120.400 -0.256 0.000 2.472 915 D HA -0.107 4.531 4.640 -0.004 0.000 0.237 915 D C 0.418 176.547 176.300 -0.284 0.000 1.141 915 D CA 0.409 54.260 54.000 -0.247 0.000 0.875 915 D CB 0.528 41.278 40.800 -0.083 0.000 1.192 915 D HN 0.331 nan 8.370 nan 0.000 0.450 916 H N 2.714 121.804 119.070 0.033 0.000 2.551 916 H HA 0.218 4.771 4.556 -0.004 0.000 0.271 916 H C 1.536 177.010 175.328 0.243 0.000 0.984 916 H CA 0.629 56.749 56.048 0.122 0.000 1.164 916 H CB 0.547 30.421 29.762 0.187 0.000 1.437 916 H HN 0.680 nan 8.280 nan 0.000 0.550 917 G N 1.075 110.011 108.800 0.227 0.000 2.155 917 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.257 917 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.257 917 G C 0.216 175.232 174.900 0.192 0.000 0.983 917 G CA 0.500 45.723 45.100 0.205 0.000 0.676 917 G HN 0.247 nan 8.290 nan 0.000 0.528 918 V N 2.076 122.103 119.914 0.189 0.000 2.406 918 V HA 0.419 4.536 4.120 -0.004 0.000 0.272 918 V C -1.331 174.823 176.094 0.100 0.000 1.043 918 V CA -1.523 60.822 62.300 0.076 0.000 0.915 918 V CB 1.321 33.107 31.823 -0.062 0.000 0.988 918 V HN 0.151 nan 8.190 nan 0.000 0.466 919 P HA 0.217 nan 4.420 nan 0.000 0.272 919 P C 0.429 177.537 177.300 -0.321 0.000 1.223 919 P CA -0.281 62.726 63.100 -0.155 0.000 0.784 919 P CB 0.984 32.542 31.700 -0.237 0.000 0.923 920 A N 1.444 123.970 122.820 -0.491 0.000 2.167 920 A HA 0.202 4.520 4.320 -0.004 0.000 0.214 920 A C 0.715 178.200 177.584 -0.164 0.000 1.151 920 A CA 1.194 52.919 52.037 -0.521 0.000 0.735 920 A CB -0.585 18.076 19.000 -0.565 0.000 0.802 920 A HN 0.663 nan 8.150 nan 0.000 0.467 921 S N -2.520 113.040 115.700 -0.235 0.000 2.587 921 S HA 0.684 5.151 4.470 -0.004 0.000 0.269 921 S C -1.058 173.399 174.600 -0.238 0.000 1.154 921 S CA -0.793 57.312 58.200 -0.158 0.000 0.824 921 S CB 0.531 63.697 63.200 -0.057 0.000 1.118 921 S HN 0.120 nan 8.310 nan 0.000 0.462 922 F N 1.618 121.617 119.950 0.082 0.000 2.436 922 F HA 0.474 4.998 4.527 -0.004 0.000 0.340 922 F C 1.481 177.309 175.800 0.045 0.000 1.113 922 F CA -0.683 57.359 58.000 0.070 0.000 1.022 922 F CB 1.990 41.038 39.000 0.081 0.000 1.128 922 F HN 0.811 nan 8.300 nan 0.000 0.466 923 E N 0.562 120.915 120.200 0.255 0.000 2.473 923 E HA 0.132 4.479 4.350 -0.004 0.000 0.204 923 E C -0.111 176.555 176.600 0.110 0.000 0.994 923 E CA 0.199 56.685 56.400 0.144 0.000 0.945 923 E CB 0.689 30.443 29.700 0.090 0.000 0.990 923 E HN 0.449 nan 8.360 nan 0.000 0.493 924 S N -0.275 115.490 115.700 0.108 0.000 2.638 924 S HA 0.473 4.941 4.470 -0.004 0.000 0.274 924 S C 0.525 175.092 174.600 -0.056 0.000 1.157 924 S CA -0.934 57.286 58.200 0.033 0.000 0.826 924 S CB 2.328 65.552 63.200 0.041 0.000 1.139 924 S HN -0.084 nan 8.310 nan 0.000 0.474 925 R N 0.668 121.118 120.500 -0.084 0.000 2.091 925 R HA -0.058 4.279 4.340 -0.004 0.000 0.238 925 R C 1.926 178.150 176.300 -0.127 0.000 1.136 925 R CA 1.690 57.696 56.100 -0.156 0.000 0.959 925 R CB -0.398 29.847 30.300 -0.091 0.000 0.856 925 R HN 0.745 nan 8.270 nan 0.000 0.437 926 E N 0.756 120.928 120.200 -0.047 0.000 2.058 926 E HA -0.259 4.088 4.350 -0.004 0.000 0.194 926 E C 2.107 178.716 176.600 0.016 0.000 0.997 926 E CA 1.247 57.643 56.400 -0.007 0.000 0.801 926 E CB 0.016 29.734 29.700 0.030 0.000 0.746 926 E HN 0.358 nan 8.360 nan 0.000 0.450 927 Q N 0.370 120.197 119.800 0.045 0.000 2.079 927 Q HA -0.177 4.160 4.340 -0.004 0.000 0.200 927 Q C 2.367 178.410 176.000 0.072 0.000 0.974 927 Q CA 0.860 56.752 55.803 0.148 0.000 0.840 927 Q CB -0.022 28.881 28.738 0.275 0.000 0.898 927 Q HN 0.167 nan 8.270 nan 0.000 0.430 928 L N 1.348 122.410 121.223 -0.268 0.000 2.046 928 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 928 L C 2.264 178.935 176.870 -0.332 0.000 1.077 928 L CA 2.017 56.427 54.840 -0.717 0.000 0.747 928 L CB -0.539 40.998 42.059 -0.872 0.000 0.896 928 L HN 0.097 nan 8.230 nan 0.000 0.432 929 K N -0.578 119.694 120.400 -0.213 0.000 2.063 929 K HA -0.267 4.050 4.320 -0.004 0.000 0.208 929 K C 2.172 178.731 176.600 -0.069 0.000 1.048 929 K CA 1.896 58.094 56.287 -0.149 0.000 0.928 929 K CB -0.186 32.244 32.500 -0.116 0.000 0.713 929 K HN 0.576 nan 8.250 nan 0.000 0.442 930 E N -0.159 120.065 120.200 0.040 0.000 2.107 930 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 930 E C 1.784 178.490 176.600 0.177 0.000 0.982 930 E CA 0.896 57.393 56.400 0.162 0.000 0.809 930 E CB 0.236 30.097 29.700 0.267 0.000 0.756 930 E HN 0.135 nan 8.360 nan 0.000 0.459 931 V N 1.199 121.228 119.914 0.191 0.000 2.379 931 V HA -0.220 3.897 4.120 -0.004 0.000 0.245 931 V C 2.388 178.548 176.094 0.109 0.000 1.044 931 V CA 1.271 63.707 62.300 0.226 0.000 1.036 931 V CB -0.337 31.769 31.823 0.473 0.000 0.664 931 V HN 0.330 nan 8.190 nan 0.000 0.453 932 L N -0.414 120.838 121.223 0.048 0.000 2.093 932 L HA -0.154 4.183 4.340 -0.004 0.000 0.208 932 L C 2.611 179.434 176.870 -0.078 0.000 1.085 932 L CA 1.770 56.602 54.840 -0.012 0.000 0.755 932 L CB -0.943 41.051 42.059 -0.108 0.000 0.904 932 L HN 0.349 nan 8.230 nan 0.000 0.435 933 T N -0.901 113.549 114.554 -0.173 0.000 2.674 933 T HA -0.170 4.178 4.350 -0.004 0.000 0.265 933 T C 2.154 176.669 174.700 -0.308 0.000 1.039 933 T CA 1.677 63.537 62.100 -0.400 0.000 1.150 933 T CB -0.165 68.266 68.868 -0.728 0.000 0.864 933 T HN 0.273 nan 8.240 nan 0.000 0.427 934 S N 1.492 117.161 115.700 -0.052 0.000 2.368 934 S HA -0.127 4.341 4.470 -0.004 0.000 0.226 934 S C 1.952 176.678 174.600 0.210 0.000 1.044 934 S CA 1.153 59.526 58.200 0.288 0.000 1.062 934 S CB -0.630 62.769 63.200 0.332 0.000 0.931 934 S HN 0.266 nan 8.310 nan 0.000 0.440 935 L N 1.664 122.890 121.223 0.006 0.000 2.017 935 L HA -0.008 4.329 4.340 -0.004 0.000 0.208 935 L C 2.244 179.176 176.870 0.102 0.000 1.073 935 L CA 1.589 56.365 54.840 -0.107 0.000 0.745 935 L CB -0.720 41.228 42.059 -0.185 0.000 0.894 935 L HN 0.148 nan 8.230 nan 0.000 0.432 936 V N -0.734 119.262 119.914 0.136 0.000 2.358 936 V HA -0.280 3.838 4.120 -0.004 0.000 0.246 936 V C 2.312 178.507 176.094 0.169 0.000 1.047 936 V CA 1.929 64.301 62.300 0.121 0.000 1.035 936 V CB -0.779 30.962 31.823 -0.137 0.000 0.658 936 V HN 0.533 nan 8.190 nan 0.000 0.452 937 F N 1.310 121.281 119.950 0.036 0.000 2.171 937 F HA -0.197 4.328 4.527 -0.004 0.000 0.300 937 F C 2.362 178.315 175.800 0.254 0.000 1.090 937 F CA 2.179 60.266 58.000 0.146 0.000 1.293 937 F CB -0.426 38.693 39.000 0.198 0.000 1.013 937 F HN 0.120 nan 8.300 nan 0.000 0.486 938 T N 0.433 115.228 114.554 0.402 0.000 2.737 938 T HA -0.183 4.164 4.350 -0.004 0.000 0.265 938 T C 1.841 176.658 174.700 0.195 0.000 1.038 938 T CA 1.760 64.035 62.100 0.291 0.000 1.144 938 T CB -0.838 68.218 68.868 0.314 0.000 0.866 938 T HN 0.267 nan 8.240 nan 0.000 0.434 939 F N 1.886 121.954 119.950 0.197 0.000 2.192 939 F HA -0.192 4.332 4.527 -0.004 0.000 0.301 939 F C 2.725 178.646 175.800 0.201 0.000 1.079 939 F CA 1.154 59.257 58.000 0.171 0.000 1.303 939 F CB -0.158 38.958 39.000 0.194 0.000 1.024 939 F HN 0.262 nan 8.300 nan 0.000 0.494 940 S N -1.538 114.381 115.700 0.366 0.000 2.460 940 S HA -0.078 4.389 4.470 -0.004 0.000 0.185 940 S C 1.974 176.688 174.600 0.191 0.000 0.908 940 S CA 0.591 58.976 58.200 0.308 0.000 0.894 940 S CB -0.849 62.518 63.200 0.277 0.000 0.855 940 S HN 0.285 nan 8.310 nan 0.000 0.574 941 C N 1.779 121.022 119.300 -0.095 0.000 2.462 941 C HA 0.039 4.496 4.460 -0.004 0.000 0.278 941 C C 3.068 177.964 174.990 -0.157 0.000 1.253 941 C CA 1.347 60.214 59.018 -0.253 0.000 1.713 941 C CB -1.322 25.884 27.740 -0.890 0.000 2.049 941 C HN 0.774 nan 8.230 nan 0.000 0.477 942 Q N 0.386 120.032 119.800 -0.256 0.000 2.046 942 Q HA -0.180 4.157 4.340 -0.004 0.000 0.200 942 Q C 2.193 178.318 176.000 0.208 0.000 0.975 942 Q CA 1.843 57.722 55.803 0.127 0.000 0.836 942 Q CB -0.785 28.126 28.738 0.288 0.000 0.896 942 Q HN 0.808 nan 8.270 nan 0.000 0.428 943 H N -0.563 118.593 119.070 0.143 0.000 2.319 943 H HA -0.151 4.402 4.556 -0.005 0.000 0.299 943 H C 1.615 177.023 175.328 0.134 0.000 1.092 943 H CA 1.746 57.885 56.048 0.153 0.000 1.302 943 H CB -0.021 29.835 29.762 0.158 0.000 1.373 943 H HN 0.393 nan 8.280 nan 0.000 0.497 944 A N 1.376 124.308 122.820 0.187 0.000 1.883 944 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 944 A C 2.746 180.438 177.584 0.181 0.000 1.186 944 A CA 2.154 54.406 52.037 0.357 0.000 0.624 944 A CB -1.240 18.070 19.000 0.517 0.000 0.822 944 A HN 0.611 nan 8.150 nan 0.000 0.444 945 A N -0.394 122.554 122.820 0.213 0.000 1.972 945 A HA 0.012 4.329 4.320 -0.004 0.000 0.219 945 A C 2.138 179.734 177.584 0.020 0.000 1.169 945 A CA 2.145 54.336 52.037 0.257 0.000 0.635 945 A CB -0.926 18.394 19.000 0.534 0.000 0.810 945 A HN 1.267 nan 8.150 nan 0.000 0.446 946 V N -3.061 116.830 119.914 -0.038 0.000 3.647 946 V HA 0.140 4.258 4.120 -0.004 0.000 0.279 946 V C 1.258 177.208 176.094 -0.241 0.000 1.314 946 V CA 1.279 63.543 62.300 -0.060 0.000 1.125 946 V CB -0.457 31.412 31.823 0.076 0.000 0.907 946 V HN 0.630 nan 8.190 nan 0.000 0.434 947 N N 0.299 118.677 118.700 -0.535 0.000 2.684 947 N HA 0.137 4.874 4.740 -0.004 0.000 0.220 947 N C 1.472 176.522 175.510 -0.767 0.000 1.037 947 N CA 0.590 53.106 53.050 -0.891 0.000 0.975 947 N CB 0.192 37.810 38.487 -1.448 0.000 1.426 947 N HN 0.479 nan 8.380 nan 0.000 0.450 948 F N 2.019 121.776 119.950 -0.323 0.000 2.699 948 F HA 0.071 4.597 4.527 -0.002 0.000 0.298 948 F C 2.312 177.840 175.800 -0.454 0.000 1.154 948 F CA 0.428 58.264 58.000 -0.272 0.000 1.457 948 F CB 0.099 39.061 39.000 -0.063 0.000 1.106 948 F HN 0.113 nan 8.300 nan 0.000 0.585 949 S N -0.879 114.403 115.700 -0.697 0.000 2.607 949 S HA -0.089 4.378 4.470 -0.004 0.000 0.224 949 S C 1.581 175.892 174.600 -0.482 0.000 0.969 949 S CA 0.154 57.635 58.200 -1.199 0.000 0.927 949 S CB -0.337 62.181 63.200 -1.137 0.000 0.772 949 S HN 0.477 nan 8.310 nan 0.000 0.533 950 Q N 1.222 120.849 119.800 -0.287 0.000 2.172 950 Q HA -0.012 4.326 4.340 -0.004 0.000 0.200 950 Q C 2.214 178.247 176.000 0.054 0.000 0.964 950 Q CA 0.868 56.632 55.803 -0.065 0.000 0.855 950 Q CB -0.148 28.629 28.738 0.064 0.000 0.918 950 Q HN 0.461 nan 8.270 nan 0.000 0.444 951 K N 1.393 121.806 120.400 0.021 0.000 2.026 951 K HA -0.207 4.111 4.320 -0.004 0.000 0.208 951 K C 1.067 177.697 176.600 0.049 0.000 1.048 951 K CA 1.616 57.939 56.287 0.060 0.000 0.929 951 K CB -0.040 32.508 32.500 0.080 0.000 0.713 951 K HN 0.156 nan 8.250 nan 0.000 0.439 952 D N -0.656 119.778 120.400 0.056 0.000 2.178 952 D HA -0.132 4.506 4.640 -0.004 0.000 0.202 952 D C 1.967 178.293 176.300 0.043 0.000 0.974 952 D CA 1.031 55.074 54.000 0.071 0.000 0.841 952 D CB -0.106 40.804 40.800 0.184 0.000 0.953 952 D HN 0.487 nan 8.370 nan 0.000 0.478 953 H N -1.190 117.796 119.070 -0.140 0.000 2.355 953 H HA -0.021 4.532 4.556 -0.005 0.000 0.303 953 H C 1.177 176.330 175.328 -0.292 0.000 1.061 953 H CA 1.445 57.307 56.048 -0.309 0.000 1.368 953 H CB 0.108 29.494 29.762 -0.627 0.000 1.412 953 H HN 0.113 nan 8.280 nan 0.000 0.523 954 Y N -1.354 118.986 120.300 0.068 0.000 2.442 954 Y HA 0.223 4.770 4.550 -0.005 0.000 0.250 954 Y C 2.454 178.329 175.900 -0.043 0.000 1.113 954 Y CA 0.028 58.127 58.100 -0.002 0.000 1.273 954 Y CB 0.688 39.157 38.460 0.014 0.000 1.138 954 Y HN 0.318 nan 8.280 nan 0.000 0.522 955 G N 0.612 109.484 108.800 0.120 0.000 2.422 955 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.218 955 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.218 955 G C 0.226 175.250 174.900 0.206 0.000 1.146 955 G CA 0.331 45.477 45.100 0.077 0.000 0.769 955 G HN 0.253 nan 8.290 nan 0.000 0.547 956 F N 2.422 122.379 119.950 0.011 0.000 2.335 956 F HA 0.437 4.961 4.527 -0.004 0.000 0.365 956 F C 1.522 177.236 175.800 -0.144 0.000 1.122 956 F CA -0.840 57.177 58.000 0.028 0.000 1.151 956 F CB 0.625 39.602 39.000 -0.039 0.000 1.282 956 F HN -0.062 nan 8.300 nan 0.000 0.513 957 T N 6.091 120.291 114.554 -0.590 0.000 2.653 957 T HA -0.155 4.192 4.350 -0.004 0.000 0.268 957 T C -0.819 173.343 174.700 -0.897 0.000 1.035 957 T CA 2.063 63.792 62.100 -0.617 0.000 1.154 957 T CB -0.916 67.698 68.868 -0.423 0.000 0.862 957 T HN 0.423 nan 8.240 nan 0.000 0.441 958 P HA -0.040 nan 4.420 nan 0.000 0.223 958 P C 1.110 178.105 177.300 -0.508 0.000 1.144 958 P CA 0.818 63.193 63.100 -1.209 0.000 0.783 958 P CB -0.194 30.471 31.700 -1.725 0.000 0.771 959 N N -0.177 118.280 118.700 -0.405 0.000 2.289 959 N HA -0.072 4.666 4.740 -0.004 0.000 0.184 959 N C 0.130 175.614 175.510 -0.042 0.000 1.016 959 N CA 1.093 54.183 53.050 0.066 0.000 0.872 959 N CB -0.039 38.522 38.487 0.124 0.000 0.973 959 N HN -0.069 nan 8.380 nan 0.000 0.433 960 A N -0.259 122.479 122.820 -0.136 0.000 3.068 960 A HA 0.279 4.596 4.320 -0.004 0.000 0.269 960 A C -2.810 174.797 177.584 0.037 0.000 1.259 960 A CA -0.935 51.057 52.037 -0.074 0.000 0.938 960 A CB 0.382 19.172 19.000 -0.350 0.000 1.433 960 A HN 0.116 nan 8.150 nan 0.000 0.664 961 P HA 0.354 nan 4.420 nan 0.000 0.271 961 P C 0.573 177.831 177.300 -0.071 0.000 1.216 961 P CA 0.332 63.329 63.100 -0.173 0.000 0.771 961 P CB 1.765 33.264 31.700 -0.335 0.000 0.864 962 A N 3.786 126.547 122.820 -0.098 0.000 2.431 962 A HA 0.338 4.655 4.320 -0.004 0.000 0.239 962 A C 0.743 178.257 177.584 -0.116 0.000 1.230 962 A CA 0.150 52.138 52.037 -0.082 0.000 0.928 962 A CB -0.045 18.871 19.000 -0.140 0.000 1.006 962 A HN 0.516 nan 8.150 nan 0.000 0.520 963 I N 0.502 120.979 120.570 -0.154 0.000 2.619 963 I HA 0.424 4.592 4.170 -0.004 0.000 0.292 963 I C -1.200 174.802 176.117 -0.193 0.000 1.100 963 I CA -0.585 60.624 61.300 -0.152 0.000 1.043 963 I CB 2.292 40.193 38.000 -0.167 0.000 1.239 963 I HN 0.010 nan 8.210 nan 0.000 0.420 964 L N 5.299 126.419 121.223 -0.172 0.000 2.354 964 L HA 0.566 4.903 4.340 -0.004 0.000 0.269 964 L C 0.622 177.474 176.870 -0.030 0.000 1.005 964 L CA -0.712 53.992 54.840 -0.227 0.000 0.819 964 L CB 2.333 44.067 42.059 -0.542 0.000 1.311 964 L HN 0.591 nan 8.230 nan 0.000 0.423 965 R N -0.374 120.081 120.500 -0.075 0.000 2.365 965 R HA 0.243 4.580 4.340 -0.004 0.000 0.223 965 R C -0.271 175.900 176.300 -0.215 0.000 0.899 965 R CA -0.036 55.995 56.100 -0.115 0.000 1.059 965 R CB 0.438 30.564 30.300 -0.289 0.000 1.086 965 R HN 0.489 nan 8.270 nan 0.000 0.522 966 H N -0.249 118.870 119.070 0.082 0.000 2.894 966 H HA 0.348 4.902 4.556 -0.004 0.000 0.368 966 H C -2.470 172.507 175.328 -0.585 0.000 1.181 966 H CA -2.398 53.531 56.048 -0.199 0.000 1.146 966 H CB 1.992 31.727 29.762 -0.046 0.000 1.839 966 H HN -0.176 nan 8.280 nan 0.000 0.557 967 P HA 0.129 nan 4.420 nan 0.000 0.274 967 P C -2.485 174.750 177.300 -0.107 0.000 1.256 967 P CA -1.294 61.414 63.100 -0.654 0.000 0.795 967 P CB -0.043 31.364 31.700 -0.489 0.000 1.038 968 P HA 0.264 nan 4.420 nan 0.000 0.274 968 P C -2.302 174.901 177.300 -0.162 0.000 1.256 968 P CA -1.514 61.249 63.100 -0.561 0.000 0.795 968 P CB -1.187 29.799 31.700 -1.190 0.000 1.038 969 P HA 0.249 nan 4.420 nan 0.000 0.274 969 P C -0.015 177.356 177.300 0.118 0.000 1.237 969 P CA -0.149 62.997 63.100 0.077 0.000 0.793 969 P CB 1.131 32.927 31.700 0.160 0.000 0.977 970 K N 0.306 120.773 120.400 0.112 0.000 2.374 970 K HA 0.133 4.450 4.320 -0.004 0.000 0.202 970 K C 0.613 177.272 176.600 0.099 0.000 1.040 970 K CA 0.075 56.416 56.287 0.090 0.000 1.085 970 K CB 0.379 32.911 32.500 0.053 0.000 0.873 970 K HN 0.521 nan 8.250 nan 0.000 0.539 971 K N -0.216 120.277 120.400 0.155 0.000 2.578 971 K HA 0.335 4.653 4.320 -0.004 0.000 0.287 971 K C -1.301 175.449 176.600 0.249 0.000 1.010 971 K CA -1.027 55.339 56.287 0.132 0.000 0.889 971 K CB 1.478 34.028 32.500 0.083 0.000 1.514 971 K HN -0.285 nan 8.250 nan 0.000 0.424 972 K N -0.241 120.263 120.400 0.173 0.000 2.098 972 K HA 0.396 4.713 4.320 -0.004 0.000 0.257 972 K C 0.540 177.281 176.600 0.234 0.000 0.999 972 K CA 0.123 56.583 56.287 0.288 0.000 0.924 972 K CB 1.140 33.706 32.500 0.110 0.000 1.028 972 K HN 0.986 nan 8.250 nan 0.000 0.466 973 G N 0.876 109.837 108.800 0.268 0.000 2.175 973 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.244 973 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.244 973 G C 0.418 175.415 174.900 0.162 0.000 0.982 973 G CA 0.110 45.322 45.100 0.188 0.000 0.641 973 G HN 0.705 nan 8.290 nan 0.000 0.527 974 E N -0.058 120.243 120.200 0.170 0.000 2.489 974 E HA 0.456 4.803 4.350 -0.004 0.000 0.204 974 E C 1.341 178.006 176.600 0.107 0.000 1.006 974 E CA 0.376 56.848 56.400 0.120 0.000 0.936 974 E CB 0.792 30.551 29.700 0.097 0.000 1.002 974 E HN 0.746 nan 8.360 nan 0.000 0.488 975 A N 2.217 125.120 122.820 0.138 0.000 2.440 975 A HA 0.317 4.635 4.320 -0.004 0.000 0.251 975 A C 0.570 178.201 177.584 0.079 0.000 1.089 975 A CA 0.068 52.178 52.037 0.121 0.000 0.779 975 A CB 0.144 19.237 19.000 0.154 0.000 1.022 975 A HN 0.144 nan 8.150 nan 0.000 0.492 976 T N -0.198 114.328 114.554 -0.046 0.000 2.907 976 T HA 0.454 4.802 4.350 -0.004 0.000 0.290 976 T C 0.788 175.277 174.700 -0.352 0.000 1.066 976 T CA -0.398 61.525 62.100 -0.296 0.000 1.012 976 T CB 0.721 69.493 68.868 -0.160 0.000 1.184 976 T HN 0.653 nan 8.240 nan 0.000 0.522 977 L N 0.739 121.640 121.223 -0.536 0.000 2.042 977 L HA -0.020 4.317 4.340 -0.004 0.000 0.210 977 L C 2.784 179.573 176.870 -0.135 0.000 1.076 977 L CA 2.217 56.900 54.840 -0.262 0.000 0.749 977 L CB -1.085 40.838 42.059 -0.227 0.000 0.893 977 L HN 0.961 nan 8.230 nan 0.000 0.432 978 Q N -0.894 118.836 119.800 -0.117 0.000 2.079 978 Q HA -0.188 4.150 4.340 -0.004 0.000 0.200 978 Q C 2.151 178.144 176.000 -0.010 0.000 0.974 978 Q CA 2.120 57.893 55.803 -0.051 0.000 0.840 978 Q CB -0.190 28.523 28.738 -0.041 0.000 0.898 978 Q HN 0.722 nan 8.270 nan 0.000 0.430 979 S N 0.032 115.723 115.700 -0.015 0.000 2.402 979 S HA -0.114 4.354 4.470 -0.004 0.000 0.229 979 S C 1.929 176.569 174.600 0.066 0.000 1.021 979 S CA 0.943 59.150 58.200 0.012 0.000 0.974 979 S CB -0.505 62.696 63.200 0.001 0.000 0.800 979 S HN 0.464 nan 8.310 nan 0.000 0.484 980 I N 1.508 122.127 120.570 0.082 0.000 2.142 980 I HA -0.153 4.014 4.170 -0.004 0.000 0.240 980 I C 2.447 178.625 176.117 0.101 0.000 1.078 980 I CA 1.313 62.705 61.300 0.153 0.000 1.343 980 I CB -0.439 37.752 38.000 0.319 0.000 1.046 980 I HN 0.269 nan 8.210 nan 0.000 0.405 981 L N -0.025 121.245 121.223 0.078 0.000 2.127 981 L HA -0.208 4.130 4.340 -0.004 0.000 0.211 981 L C 2.532 179.471 176.870 0.115 0.000 1.089 981 L CA 1.156 56.059 54.840 0.105 0.000 0.757 981 L CB -0.518 41.591 42.059 0.084 0.000 0.899 981 L HN 0.195 nan 8.230 nan 0.000 0.434 982 S N -1.369 114.396 115.700 0.109 0.000 2.453 982 S HA -0.106 4.361 4.470 -0.004 0.000 0.231 982 S C 1.930 176.639 174.600 0.183 0.000 1.005 982 S CA 1.391 59.682 58.200 0.152 0.000 0.949 982 S CB -0.101 63.213 63.200 0.190 0.000 0.774 982 S HN 0.450 nan 8.310 nan 0.000 0.510 983 T N 2.074 116.717 114.554 0.148 0.000 2.976 983 T HA 0.248 4.596 4.350 -0.004 0.000 0.257 983 T C 0.792 175.415 174.700 -0.128 0.000 1.051 983 T CA 0.133 62.271 62.100 0.064 0.000 1.141 983 T CB -0.166 68.741 68.868 0.066 0.000 0.881 983 T HN 0.213 nan 8.240 nan 0.000 0.461 984 L N 2.217 123.341 121.223 -0.166 0.000 2.503 984 L HA 0.111 4.448 4.340 -0.004 0.000 0.287 984 L C -2.124 174.661 176.870 -0.142 0.000 1.252 984 L CA -1.625 53.050 54.840 -0.275 0.000 0.835 984 L CB -0.221 41.644 42.059 -0.323 0.000 1.099 984 L HN 0.009 nan 8.230 nan 0.000 0.516 985 P HA -0.013 nan 4.420 nan 0.000 0.267 985 P C -0.578 176.705 177.300 -0.028 0.000 1.200 985 P CA -0.239 62.796 63.100 -0.108 0.000 0.772 985 P CB 0.468 32.098 31.700 -0.116 0.000 0.855 986 S N 2.353 117.974 115.700 -0.131 0.000 2.580 986 S HA 0.008 4.476 4.470 -0.004 0.000 0.266 986 S C 1.417 175.796 174.600 -0.368 0.000 1.354 986 S CA -0.055 57.997 58.200 -0.247 0.000 1.008 986 S CB 0.334 63.387 63.200 -0.245 0.000 0.898 986 S HN 0.559 nan 8.310 nan 0.000 0.555 987 K N 0.743 120.692 120.400 -0.753 0.000 2.074 987 K HA -0.177 4.141 4.320 -0.004 0.000 0.209 987 K C 2.035 178.370 176.600 -0.441 0.000 1.048 987 K CA 1.943 57.683 56.287 -0.911 0.000 0.926 987 K CB -0.862 30.725 32.500 -1.522 0.000 0.713 987 K HN 0.709 nan 8.250 nan 0.000 0.444 988 S N 0.538 116.030 115.700 -0.347 0.000 2.446 988 S HA -0.080 4.388 4.470 -0.004 0.000 0.225 988 S C 2.081 176.576 174.600 -0.175 0.000 1.016 988 S CA 0.395 58.463 58.200 -0.220 0.000 0.943 988 S CB -0.099 62.987 63.200 -0.190 0.000 0.786 988 S HN 0.391 nan 8.310 nan 0.000 0.508 989 Q N 1.437 121.123 119.800 -0.189 0.000 2.050 989 Q HA -0.012 4.325 4.340 -0.004 0.000 0.202 989 Q C 2.617 178.533 176.000 -0.139 0.000 0.980 989 Q CA 1.603 57.305 55.803 -0.168 0.000 0.840 989 Q CB -0.589 28.043 28.738 -0.176 0.000 0.898 989 Q HN 0.750 nan 8.270 nan 0.000 0.424 990 A N 1.121 123.878 122.820 -0.104 0.000 1.883 990 A HA -0.181 4.136 4.320 -0.004 0.000 0.217 990 A C 2.330 179.872 177.584 -0.071 0.000 1.186 990 A CA 1.728 53.736 52.037 -0.048 0.000 0.624 990 A CB -1.019 18.062 19.000 0.136 0.000 0.822 990 A HN 0.425 nan 8.150 nan 0.000 0.444 991 A N -0.153 122.626 122.820 -0.069 0.000 1.917 991 A HA -0.235 4.083 4.320 -0.004 0.000 0.219 991 A C 2.112 179.652 177.584 -0.074 0.000 1.182 991 A CA 2.028 54.042 52.037 -0.039 0.000 0.633 991 A CB -0.485 18.527 19.000 0.020 0.000 0.819 991 A HN 0.590 nan 8.150 nan 0.000 0.448 992 K N -0.499 119.849 120.400 -0.086 0.000 2.097 992 K HA 0.025 4.343 4.320 -0.004 0.000 0.205 992 K C 2.329 178.847 176.600 -0.136 0.000 1.050 992 K CA 0.901 57.135 56.287 -0.089 0.000 0.938 992 K CB -0.324 32.119 32.500 -0.096 0.000 0.718 992 K HN 0.444 nan 8.250 nan 0.000 0.442 993 A N 1.802 124.524 122.820 -0.164 0.000 1.908 993 A HA -0.187 4.130 4.320 -0.004 0.000 0.218 993 A C 2.142 179.587 177.584 -0.231 0.000 1.181 993 A CA 1.439 53.351 52.037 -0.208 0.000 0.627 993 A CB -0.663 18.208 19.000 -0.215 0.000 0.818 993 A HN 0.178 nan 8.150 nan 0.000 0.445 994 I N -0.302 120.107 120.570 -0.269 0.000 2.179 994 I HA -0.294 3.874 4.170 -0.004 0.000 0.242 994 I C 2.985 178.736 176.117 -0.610 0.000 1.088 994 I CA 1.092 62.129 61.300 -0.439 0.000 1.357 994 I CB -0.374 37.266 38.000 -0.601 0.000 1.051 994 I HN 0.363 nan 8.210 nan 0.000 0.409 995 A N 0.367 122.850 122.820 -0.562 0.000 1.883 995 A HA -0.223 4.094 4.320 -0.004 0.000 0.217 995 A C 2.396 179.959 177.584 -0.034 0.000 1.186 995 A CA 2.557 54.415 52.037 -0.297 0.000 0.624 995 A CB -1.183 17.864 19.000 0.078 0.000 0.822 995 A HN 0.394 nan 8.150 nan 0.000 0.444 996 T N -0.231 114.281 114.554 -0.069 0.000 2.652 996 T HA -0.154 4.194 4.350 -0.004 0.000 0.267 996 T C 1.884 176.575 174.700 -0.015 0.000 1.039 996 T CA 1.735 63.820 62.100 -0.024 0.000 1.153 996 T CB -0.567 68.258 68.868 -0.071 0.000 0.863 996 T HN 0.153 nan 8.240 nan 0.000 0.428 997 V N 0.571 120.442 119.914 -0.073 0.000 2.332 997 V HA -0.200 3.918 4.120 -0.004 0.000 0.248 997 V C 2.036 178.140 176.094 0.017 0.000 1.055 997 V CA 1.792 64.070 62.300 -0.036 0.000 1.038 997 V CB -0.777 31.033 31.823 -0.023 0.000 0.651 997 V HN 0.513 nan 8.190 nan 0.000 0.450 998 Y N 0.620 120.865 120.300 -0.091 0.000 2.114 998 Y HA -0.278 4.269 4.550 -0.005 0.000 0.282 998 Y C 2.215 178.173 175.900 0.097 0.000 1.165 998 Y CA 1.913 60.028 58.100 0.026 0.000 1.148 998 Y CB -0.316 38.202 38.460 0.097 0.000 0.972 998 Y HN 0.209 nan 8.280 nan 0.000 0.504 999 I N -0.228 120.349 120.570 0.012 0.000 2.179 999 I HA -0.333 3.835 4.170 -0.004 0.000 0.242 999 I C 2.184 178.324 176.117 0.039 0.000 1.088 999 I CA 1.436 62.737 61.300 0.002 0.000 1.357 999 I CB -0.423 37.659 38.000 0.136 0.000 1.051 999 I HN 0.215 nan 8.210 nan 0.000 0.409 1000 L N 0.098 121.356 121.223 0.058 0.000 2.465 1000 L HA -0.070 4.267 4.340 -0.004 0.000 0.224 1000 L C 1.862 178.721 176.870 -0.019 0.000 1.145 1000 L CA 1.217 56.106 54.840 0.082 0.000 0.834 1000 L CB -0.725 41.379 42.059 0.074 0.000 0.944 1000 L HN 0.443 nan 8.230 nan 0.000 0.451 1001 T N -4.589 109.927 114.554 -0.064 0.000 3.132 1001 T HA 0.076 4.424 4.350 -0.004 0.000 0.274 1001 T C 0.486 175.132 174.700 -0.089 0.000 1.011 1001 T CA -0.455 61.612 62.100 -0.055 0.000 0.899 1001 T CB 0.115 68.959 68.868 -0.040 0.000 1.089 1001 T HN 0.011 nan 8.240 nan 0.000 0.543 1002 K N 1.620 121.948 120.400 -0.119 0.000 2.316 1002 K HA 0.373 4.691 4.320 -0.004 0.000 0.289 1002 K C -1.026 175.557 176.600 -0.028 0.000 1.070 1002 K CA -0.777 55.421 56.287 -0.148 0.000 0.928 1002 K CB 0.087 32.451 32.500 -0.226 0.000 1.039 1002 K HN 0.242 nan 8.250 nan 0.000 0.480 1003 F N 2.441 122.460 119.950 0.115 0.000 2.495 1003 F HA 0.020 4.545 4.527 -0.003 0.000 0.365 1003 F C 1.335 177.165 175.800 0.050 0.000 1.090 1003 F CA -0.057 57.990 58.000 0.078 0.000 1.235 1003 F CB 1.214 40.255 39.000 0.068 0.000 1.119 1003 F HN 0.468 nan 8.300 nan 0.000 0.562 1004 S N 1.792 117.621 115.700 0.215 0.000 2.585 1004 S HA 0.057 4.524 4.470 -0.004 0.000 0.273 1004 S C 1.056 175.713 174.600 0.096 0.000 1.339 1004 S CA -0.689 57.566 58.200 0.092 0.000 1.028 1004 S CB 0.858 64.053 63.200 -0.007 0.000 0.906 1004 S HN 0.634 nan 8.310 nan 0.000 0.528 1005 E N 1.118 121.358 120.200 0.066 0.000 2.338 1005 E HA -0.057 4.291 4.350 -0.004 0.000 0.197 1005 E C 0.874 177.492 176.600 0.030 0.000 1.007 1005 E CA 0.930 57.365 56.400 0.059 0.000 0.849 1005 E CB -0.039 29.689 29.700 0.047 0.000 0.774 1005 E HN 0.703 nan 8.360 nan 0.000 0.506 1006 D N -0.040 120.363 120.400 0.005 0.000 2.358 1006 D HA -0.021 4.616 4.640 -0.004 0.000 0.224 1006 D C 0.093 176.355 176.300 -0.063 0.000 1.123 1006 D CA -0.176 53.810 54.000 -0.023 0.000 0.833 1006 D CB -0.041 40.741 40.800 -0.029 0.000 0.946 1006 D HN -0.093 nan 8.370 nan 0.000 0.505 1007 E N 1.219 121.363 120.200 -0.094 0.000 2.398 1007 E HA 0.176 4.523 4.350 -0.004 0.000 0.263 1007 E C -0.391 175.970 176.600 -0.399 0.000 1.046 1007 E CA -0.057 56.179 56.400 -0.274 0.000 0.908 1007 E CB 0.628 30.050 29.700 -0.463 0.000 0.963 1007 E HN 0.081 nan 8.360 nan 0.000 0.431 1008 R N 3.379 123.636 120.500 -0.405 0.000 2.387 1008 R HA 0.309 4.647 4.340 -0.004 0.000 0.314 1008 R C -0.699 175.342 176.300 -0.432 0.000 0.958 1008 R CA -0.632 55.283 56.100 -0.308 0.000 0.846 1008 R CB 0.967 31.186 30.300 -0.136 0.000 1.147 1008 R HN 0.532 nan 8.270 nan 0.000 0.447 1009 Y N 1.039 121.284 120.300 -0.092 0.000 2.496 1009 Y HA 0.235 4.783 4.550 -0.004 0.000 0.325 1009 Y C 0.503 176.340 175.900 -0.104 0.000 1.271 1009 Y CA -0.983 57.058 58.100 -0.099 0.000 1.368 1009 Y CB 0.498 38.854 38.460 -0.174 0.000 1.415 1009 Y HN 0.349 nan 8.280 nan 0.000 0.527 1010 L N 1.684 122.965 121.223 0.098 0.000 2.513 1010 L HA 0.323 4.661 4.340 -0.004 0.000 0.272 1010 L C 0.987 177.715 176.870 -0.237 0.000 1.187 1010 L CA 1.405 56.259 54.840 0.024 0.000 0.895 1010 L CB -0.272 41.813 42.059 0.044 0.000 1.147 1010 L HN 0.868 nan 8.230 nan 0.000 0.483 1011 G N 3.068 111.629 108.800 -0.399 0.000 2.199 1011 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.254 1011 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.254 1011 G C 0.412 174.724 174.900 -0.979 0.000 0.982 1011 G CA 0.238 44.754 45.100 -0.973 0.000 0.632 1011 G HN 0.919 nan 8.290 nan 0.000 0.529 1012 N N 0.452 118.851 118.700 -0.501 0.000 2.421 1012 N HA 0.331 5.069 4.740 -0.004 0.000 0.260 1012 N C -0.055 175.406 175.510 -0.082 0.000 1.173 1012 N CA -0.400 52.498 53.050 -0.252 0.000 0.960 1012 N CB -0.153 38.269 38.487 -0.108 0.000 1.273 1012 N HN 0.187 nan 8.380 nan 0.000 0.497 1013 Y N 1.128 121.404 120.300 -0.040 0.000 2.756 1013 Y HA 0.122 4.670 4.550 -0.003 0.000 0.300 1013 Y C 1.945 177.816 175.900 -0.050 0.000 1.113 1013 Y CA -0.765 57.322 58.100 -0.023 0.000 1.291 1013 Y CB -0.697 37.798 38.460 0.058 0.000 1.175 1013 Y HN 0.588 nan 8.280 nan 0.000 0.534 1014 S N -0.749 115.002 115.700 0.084 0.000 2.469 1014 S HA -0.046 4.421 4.470 -0.004 0.000 0.238 1014 S C 1.508 176.098 174.600 -0.016 0.000 0.998 1014 S CA 0.825 59.050 58.200 0.041 0.000 0.957 1014 S CB -0.041 63.180 63.200 0.035 0.000 0.764 1014 S HN 0.290 nan 8.310 nan 0.000 0.514 1015 A N 1.585 124.344 122.820 -0.103 0.000 2.793 1015 A HA 0.532 4.850 4.320 -0.004 0.000 0.301 1015 A C 0.609 177.771 177.584 -0.703 0.000 1.172 1015 A CA -0.200 51.678 52.037 -0.265 0.000 0.973 1015 A CB -0.282 18.688 19.000 -0.050 0.000 1.164 1015 A HN 0.551 nan 8.150 nan 0.000 0.542 1016 T N -4.084 110.048 114.554 -0.703 0.000 2.952 1016 T HA 0.653 5.000 4.350 -0.004 0.000 0.286 1016 T C 0.488 174.680 174.700 -0.847 0.000 1.024 1016 T CA -0.027 61.677 62.100 -0.660 0.000 1.029 1016 T CB 1.905 70.627 68.868 -0.243 0.000 1.094 1016 T HN 0.623 nan 8.240 nan 0.000 0.515 1017 A N 0.311 122.757 122.820 -0.623 0.000 2.507 1017 A HA 0.390 4.707 4.320 -0.004 0.000 0.270 1017 A C -0.188 177.275 177.584 -0.202 0.000 1.318 1017 A CA -1.064 50.806 52.037 -0.280 0.000 0.924 1017 A CB -0.731 18.194 19.000 -0.127 0.000 1.061 1017 A HN 0.788 nan 8.150 nan 0.000 0.516 1018 W N 0.135 121.398 121.300 -0.062 0.000 2.190 1018 W HA 0.375 5.032 4.660 -0.005 0.000 0.330 1018 W C 0.974 177.522 176.519 0.049 0.000 1.299 1018 W CA -0.307 57.042 57.345 0.008 0.000 1.215 1018 W CB 0.761 30.234 29.460 0.021 0.000 1.147 1018 W HN 0.270 nan 8.180 nan 0.000 0.563 1019 E N 0.456 120.861 120.200 0.342 0.000 2.444 1019 E HA -0.075 4.272 4.350 -0.004 0.000 0.209 1019 E C -0.026 176.689 176.600 0.191 0.000 0.806 1019 E CA 0.123 56.649 56.400 0.210 0.000 1.240 1019 E CB -0.239 29.539 29.700 0.129 0.000 1.238 1019 E HN 0.478 nan 8.360 nan 0.000 0.591 1020 D N 2.153 122.710 120.400 0.261 0.000 2.487 1020 D HA -0.076 4.562 4.640 -0.004 0.000 0.243 1020 D C 0.883 177.230 176.300 0.079 0.000 1.154 1020 D CA 0.177 54.273 54.000 0.160 0.000 0.876 1020 D CB 0.945 41.876 40.800 0.219 0.000 1.161 1020 D HN -0.256 nan 8.370 nan 0.000 0.478 1021 K N 3.199 123.611 120.400 0.020 0.000 2.103 1021 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 1021 K C 1.237 177.819 176.600 -0.030 0.000 1.048 1021 K CA 1.029 57.316 56.287 0.000 0.000 0.930 1021 K CB -0.093 32.398 32.500 -0.014 0.000 0.716 1021 K HN 0.527 nan 8.250 nan 0.000 0.444 1022 D N 0.222 120.579 120.400 -0.071 0.000 2.183 1022 D HA -0.036 4.601 4.640 -0.004 0.000 0.203 1022 D C 1.742 177.971 176.300 -0.118 0.000 0.969 1022 D CA 1.127 55.065 54.000 -0.103 0.000 0.842 1022 D CB 0.007 40.711 40.800 -0.161 0.000 0.957 1022 D HN 0.130 nan 8.370 nan 0.000 0.484 1023 A N 0.933 123.675 122.820 -0.132 0.000 1.898 1023 A HA -0.085 4.233 4.320 -0.004 0.000 0.216 1023 A C 2.368 179.830 177.584 -0.203 0.000 1.181 1023 A CA 0.709 52.599 52.037 -0.246 0.000 0.620 1023 A CB -0.730 18.081 19.000 -0.315 0.000 0.819 1023 A HN 0.176 nan 8.150 nan 0.000 0.442 1024 L N -0.426 120.746 121.223 -0.085 0.000 2.079 1024 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 1024 L C 1.970 178.837 176.870 -0.005 0.000 1.081 1024 L CA 1.503 56.329 54.840 -0.023 0.000 0.752 1024 L CB -0.697 41.381 42.059 0.032 0.000 0.896 1024 L HN 0.315 nan 8.230 nan 0.000 0.433 1025 D N 0.106 120.498 120.400 -0.013 0.000 2.149 1025 D HA -0.092 4.546 4.640 -0.004 0.000 0.201 1025 D C 2.262 178.582 176.300 0.034 0.000 0.972 1025 D CA 1.363 55.365 54.000 0.003 0.000 0.835 1025 D CB 0.038 40.831 40.800 -0.012 0.000 0.966 1025 D HN 0.272 nan 8.370 nan 0.000 0.476 1026 A N 0.670 123.513 122.820 0.038 0.000 1.933 1026 A HA -0.135 4.182 4.320 -0.004 0.000 0.218 1026 A C 2.332 180.093 177.584 0.294 0.000 1.175 1026 A CA 0.839 52.963 52.037 0.145 0.000 0.628 1026 A CB -0.644 18.400 19.000 0.072 0.000 0.814 1026 A HN 0.191 nan 8.150 nan 0.000 0.444 1027 I N -0.018 120.685 120.570 0.221 0.000 2.252 1027 I HA -0.237 3.930 4.170 -0.004 0.000 0.245 1027 I C 2.096 178.244 176.117 0.052 0.000 1.102 1027 I CA 0.969 62.347 61.300 0.131 0.000 1.385 1027 I CB -0.392 37.679 38.000 0.118 0.000 1.064 1027 I HN 0.300 nan 8.210 nan 0.000 0.414 1028 N N 1.043 119.768 118.700 0.042 0.000 2.069 1028 N HA -0.192 4.546 4.740 -0.004 0.000 0.191 1028 N C 1.918 177.436 175.510 0.015 0.000 1.031 1028 N CA 1.405 54.460 53.050 0.009 0.000 0.852 1028 N CB -0.387 38.105 38.487 0.009 0.000 1.018 1028 N HN 0.349 nan 8.380 nan 0.000 0.423 1029 R N -0.431 120.108 120.500 0.064 0.000 2.092 1029 R HA -0.068 4.270 4.340 -0.004 0.000 0.231 1029 R C 2.028 178.395 176.300 0.110 0.000 1.119 1029 R CA 0.801 56.947 56.100 0.077 0.000 0.970 1029 R CB -0.396 29.965 30.300 0.101 0.000 0.864 1029 R HN 0.189 nan 8.270 nan 0.000 0.440 1030 F N 2.189 122.096 119.950 -0.071 0.000 2.102 1030 F HA -0.178 4.347 4.527 -0.002 0.000 0.298 1030 F C 2.040 177.730 175.800 -0.184 0.000 1.105 1030 F CA 1.560 59.468 58.000 -0.154 0.000 1.239 1030 F CB -0.402 38.330 39.000 -0.447 0.000 0.991 1030 F HN -0.055 nan 8.300 nan 0.000 0.474 1031 Q N -0.158 119.444 119.800 -0.331 0.000 2.124 1031 Q HA -0.208 4.129 4.340 -0.004 0.000 0.202 1031 Q C 1.828 177.678 176.000 -0.252 0.000 0.977 1031 Q CA 1.767 57.325 55.803 -0.408 0.000 0.850 1031 Q CB -0.287 28.280 28.738 -0.285 0.000 0.901 1031 Q HN 0.387 nan 8.270 nan 0.000 0.429 1032 D N 0.287 120.605 120.400 -0.136 0.000 2.144 1032 D HA -0.130 4.508 4.640 -0.004 0.000 0.200 1032 D C 1.709 177.963 176.300 -0.077 0.000 0.978 1032 D CA 0.974 54.921 54.000 -0.088 0.000 0.833 1032 D CB -0.049 40.726 40.800 -0.042 0.000 0.961 1032 D HN -0.020 nan 8.370 nan 0.000 0.470 1033 K N 1.035 121.403 120.400 -0.054 0.000 2.032 1033 K HA -0.063 4.255 4.320 -0.004 0.000 0.209 1033 K C 2.138 178.693 176.600 -0.074 0.000 1.048 1033 K CA 0.910 57.185 56.287 -0.021 0.000 0.927 1033 K CB -0.676 31.865 32.500 0.068 0.000 0.712 1033 K HN 0.122 nan 8.250 nan 0.000 0.441 1034 L N 0.510 121.618 121.223 -0.191 0.000 2.042 1034 L HA -0.192 4.145 4.340 -0.004 0.000 0.210 1034 L C 2.607 179.386 176.870 -0.151 0.000 1.076 1034 L CA 1.840 56.548 54.840 -0.220 0.000 0.749 1034 L CB -0.496 41.300 42.059 -0.439 0.000 0.893 1034 L HN 0.430 nan 8.230 nan 0.000 0.432 1035 E N 0.267 120.377 120.200 -0.150 0.000 2.110 1035 E HA -0.294 4.054 4.350 -0.004 0.000 0.193 1035 E C 1.716 178.274 176.600 -0.072 0.000 0.988 1035 E CA 1.664 57.998 56.400 -0.110 0.000 0.804 1035 E CB 0.079 29.716 29.700 -0.104 0.000 0.745 1035 E HN 0.420 nan 8.360 nan 0.000 0.458 1036 D N -0.105 120.262 120.400 -0.055 0.000 2.117 1036 D HA -0.122 4.516 4.640 -0.004 0.000 0.198 1036 D C 1.917 178.205 176.300 -0.020 0.000 0.982 1036 D CA 1.078 55.060 54.000 -0.030 0.000 0.828 1036 D CB -0.015 40.776 40.800 -0.015 0.000 0.967 1036 D HN 0.223 nan 8.370 nan 0.000 0.464 1037 I N -0.051 120.508 120.570 -0.019 0.000 2.226 1037 I HA -0.242 3.925 4.170 -0.004 0.000 0.245 1037 I C 2.346 178.458 176.117 -0.009 0.000 1.100 1037 I CA 0.673 61.973 61.300 0.001 0.000 1.374 1037 I CB -0.185 37.824 38.000 0.015 0.000 1.057 1037 I HN -0.006 nan 8.210 nan 0.000 0.413 1038 S N 0.843 116.522 115.700 -0.036 0.000 2.359 1038 S HA -0.250 4.217 4.470 -0.004 0.000 0.223 1038 S C 1.936 176.512 174.600 -0.040 0.000 1.039 1038 S CA 1.573 59.744 58.200 -0.048 0.000 1.042 1038 S CB -0.288 62.865 63.200 -0.077 0.000 0.915 1038 S HN 0.397 nan 8.310 nan 0.000 0.439 1039 K N 0.998 121.375 120.400 -0.038 0.000 2.097 1039 K HA -0.024 4.293 4.320 -0.004 0.000 0.205 1039 K C 2.207 178.795 176.600 -0.020 0.000 1.050 1039 K CA 0.955 57.222 56.287 -0.032 0.000 0.938 1039 K CB -0.115 32.367 32.500 -0.029 0.000 0.718 1039 K HN 0.262 nan 8.250 nan 0.000 0.442 1040 K N 0.794 121.188 120.400 -0.010 0.000 2.097 1040 K HA -0.067 4.250 4.320 -0.004 0.000 0.205 1040 K C 2.101 178.704 176.600 0.005 0.000 1.050 1040 K CA 1.120 57.408 56.287 0.002 0.000 0.938 1040 K CB -0.102 32.407 32.500 0.014 0.000 0.718 1040 K HN 0.117 nan 8.250 nan 0.000 0.442 1041 I N 1.258 121.831 120.570 0.006 0.000 2.252 1041 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 1041 I C 2.068 178.174 176.117 -0.019 0.000 1.102 1041 I CA 1.362 62.667 61.300 0.009 0.000 1.385 1041 I CB -0.142 37.872 38.000 0.023 0.000 1.064 1041 I HN 0.115 nan 8.210 nan 0.000 0.414 1042 K N 0.398 120.781 120.400 -0.029 0.000 2.097 1042 K HA -0.185 4.132 4.320 -0.004 0.000 0.205 1042 K C 2.155 178.735 176.600 -0.035 0.000 1.050 1042 K CA 1.202 57.465 56.287 -0.041 0.000 0.938 1042 K CB -0.141 32.331 32.500 -0.047 0.000 0.718 1042 K HN 0.377 nan 8.250 nan 0.000 0.442 1043 Q N 0.261 120.046 119.800 -0.024 0.000 2.084 1043 Q HA -0.135 4.203 4.340 -0.004 0.000 0.202 1043 Q C 2.274 178.263 176.000 -0.018 0.000 0.978 1043 Q CA 1.034 56.826 55.803 -0.017 0.000 0.844 1043 Q CB -0.035 28.698 28.738 -0.009 0.000 0.898 1043 Q HN 0.149 nan 8.270 nan 0.000 0.426 1044 R N 1.029 121.517 120.500 -0.020 0.000 2.066 1044 R HA -0.116 4.222 4.340 -0.004 0.000 0.232 1044 R C 1.459 177.717 176.300 -0.070 0.000 1.131 1044 R CA 1.352 57.434 56.100 -0.031 0.000 0.955 1044 R CB -0.362 29.925 30.300 -0.023 0.000 0.851 1044 R HN 0.276 nan 8.270 nan 0.000 0.432 1045 N N 1.628 120.281 118.700 -0.078 0.000 2.223 1045 N HA -0.193 4.544 4.740 -0.004 0.000 0.185 1045 N C 1.533 177.008 175.510 -0.058 0.000 1.016 1045 N CA 1.630 54.626 53.050 -0.089 0.000 0.863 1045 N CB -0.246 38.194 38.487 -0.078 0.000 0.983 1045 N HN 0.582 nan 8.380 nan 0.000 0.429 1046 E N -0.163 120.012 120.200 -0.040 0.000 2.268 1046 E HA -0.081 4.266 4.350 -0.004 0.000 0.195 1046 E C 0.363 176.953 176.600 -0.016 0.000 0.995 1046 E CA 0.867 57.251 56.400 -0.028 0.000 0.836 1046 E CB -0.142 29.544 29.700 -0.023 0.000 0.763 1046 E HN 0.216 nan 8.360 nan 0.000 0.491 1047 N N 0.624 119.316 118.700 -0.012 0.000 2.270 1047 N HA 0.175 4.912 4.740 -0.004 0.000 0.198 1047 N C -0.256 175.265 175.510 0.018 0.000 1.117 1047 N CA 0.205 53.260 53.050 0.007 0.000 0.845 1047 N CB 0.572 39.070 38.487 0.017 0.000 0.980 1047 N HN 0.211 nan 8.380 nan 0.000 0.486 1048 L N 0.638 121.859 121.223 -0.003 0.000 2.325 1048 L HA 0.243 4.580 4.340 -0.004 0.000 0.279 1048 L C 1.613 178.508 176.870 0.042 0.000 1.054 1048 L CA -0.447 54.410 54.840 0.027 0.000 0.804 1048 L CB 1.713 43.746 42.059 -0.042 0.000 1.200 1048 L HN -0.050 nan 8.230 nan 0.000 0.436 1049 E N 1.273 121.531 120.200 0.096 0.000 2.085 1049 E HA -0.119 4.229 4.350 -0.004 0.000 0.194 1049 E C -0.245 176.333 176.600 -0.038 0.000 0.994 1049 E CA 1.116 57.549 56.400 0.055 0.000 0.801 1049 E CB 0.282 30.075 29.700 0.154 0.000 0.743 1049 E HN 0.311 nan 8.360 nan 0.000 0.453 1050 V N 2.457 122.372 119.914 0.001 0.000 2.385 1050 V HA 0.203 4.321 4.120 -0.004 0.000 0.277 1050 V C -2.424 173.710 176.094 0.067 0.000 1.012 1050 V CA -1.630 60.642 62.300 -0.046 0.000 0.832 1050 V CB 1.162 32.885 31.823 -0.168 0.000 1.028 1050 V HN 0.008 nan 8.190 nan 0.000 0.436 1051 P HA -0.027 nan 4.420 nan 0.000 0.266 1051 P C -0.999 176.295 177.300 -0.011 0.000 1.193 1051 P CA 0.270 63.348 63.100 -0.037 0.000 0.770 1051 P CB 0.242 31.898 31.700 -0.073 0.000 0.836 1052 Y N 4.354 124.558 120.300 -0.160 0.000 2.417 1052 Y HA 0.350 4.897 4.550 -0.004 0.000 0.336 1052 Y C 0.988 176.724 175.900 -0.274 0.000 0.961 1052 Y CA -0.283 57.708 58.100 -0.181 0.000 1.215 1052 Y CB 0.134 38.613 38.460 0.031 0.000 1.120 1052 Y HN 0.293 nan 8.280 nan 0.000 0.499 1053 I N 1.596 121.621 120.570 -0.908 0.000 4.139 1053 I HA 0.097 4.264 4.170 -0.004 0.000 0.335 1053 I C 0.119 175.947 176.117 -0.482 0.000 1.327 1053 I CA -0.036 60.942 61.300 -0.537 0.000 1.112 1053 I CB -0.082 37.712 38.000 -0.343 0.000 1.058 1053 I HN 0.489 nan 8.210 nan 0.000 0.396 1054 Y N 1.489 121.516 120.300 -0.454 0.000 2.439 1054 Y HA 0.160 4.707 4.550 -0.004 0.000 0.292 1054 Y C 1.782 177.667 175.900 -0.025 0.000 1.130 1054 Y CA 0.446 58.435 58.100 -0.185 0.000 1.254 1054 Y CB -0.051 38.312 38.460 -0.162 0.000 1.000 1054 Y HN 0.177 nan 8.280 nan 0.000 0.554 1055 L N 0.644 121.911 121.223 0.073 0.000 2.791 1055 L HA 0.203 4.541 4.340 -0.004 0.000 0.239 1055 L C -0.265 176.663 176.870 0.096 0.000 1.203 1055 L CA -0.169 54.782 54.840 0.184 0.000 1.002 1055 L CB 0.016 42.276 42.059 0.336 0.000 1.295 1055 L HN 0.159 nan 8.230 nan 0.000 0.504 1056 L N 1.476 122.707 121.223 0.013 0.000 2.455 1056 L HA 0.066 4.403 4.340 -0.004 0.000 0.272 1056 L C -1.029 175.815 176.870 -0.042 0.000 1.174 1056 L CA -1.300 53.521 54.840 -0.032 0.000 0.869 1056 L CB 0.755 42.757 42.059 -0.095 0.000 1.130 1056 L HN -0.101 nan 8.230 nan 0.000 0.474 1057 P HA -0.243 nan 4.420 nan 0.000 0.217 1057 P C 1.145 178.380 177.300 -0.109 0.000 1.151 1057 P CA 1.246 64.308 63.100 -0.063 0.000 0.849 1057 P CB 0.077 31.709 31.700 -0.113 0.000 0.787 1058 E N -0.146 119.933 120.200 -0.203 0.000 2.409 1058 E HA -0.148 4.199 4.350 -0.004 0.000 0.198 1058 E C 1.386 177.534 176.600 -0.753 0.000 1.024 1058 E CA 0.763 56.929 56.400 -0.390 0.000 0.861 1058 E CB -0.339 29.154 29.700 -0.345 0.000 0.788 1058 E HN 0.293 nan 8.360 nan 0.000 0.521 1059 R N 0.335 120.555 120.500 -0.467 0.000 2.437 1059 R HA 0.359 4.697 4.340 -0.004 0.000 0.257 1059 R C 0.172 176.422 176.300 -0.083 0.000 0.927 1059 R CA -0.171 55.622 56.100 -0.512 0.000 1.078 1059 R CB 0.702 30.873 30.300 -0.214 0.000 1.161 1059 R HN 0.142 nan 8.270 nan 0.000 0.529 1060 I N 3.238 123.878 120.570 0.116 0.000 2.297 1060 I HA 0.237 4.405 4.170 -0.004 0.000 0.291 1060 I C -2.292 174.065 176.117 0.400 0.000 1.033 1060 I CA -2.476 58.997 61.300 0.290 0.000 1.253 1060 I CB 1.288 39.413 38.000 0.207 0.000 1.396 1060 I HN -0.312 nan 8.210 nan 0.000 0.476 1061 P HA 0.074 nan 4.420 nan 0.000 0.270 1061 P C 0.282 177.717 177.300 0.225 0.000 1.223 1061 P CA -0.181 63.009 63.100 0.151 0.000 0.785 1061 P CB 0.593 32.437 31.700 0.239 0.000 0.923 1062 N N -0.149 118.632 118.700 0.135 0.000 2.289 1062 N HA -0.057 4.681 4.740 -0.004 0.000 0.184 1062 N C 1.036 176.767 175.510 0.367 0.000 1.016 1062 N CA 1.180 54.386 53.050 0.260 0.000 0.872 1062 N CB -0.199 38.308 38.487 0.034 0.000 0.973 1062 N HN 0.532 nan 8.380 nan 0.000 0.433 1063 G N -1.812 107.141 108.800 0.255 0.000 2.949 1063 G HA2 0.411 4.368 3.960 -0.004 0.000 0.285 1063 G HA3 0.411 4.368 3.960 -0.004 0.000 0.285 1063 G C -1.236 173.799 174.900 0.226 0.000 1.395 1063 G CA -0.336 44.894 45.100 0.215 0.000 0.901 1063 G HN -0.082 nan 8.290 nan 0.000 0.519 1064 T N 0.914 115.534 114.554 0.109 0.000 2.910 1064 T HA 0.518 4.865 4.350 -0.004 0.000 0.323 1064 T C 0.695 175.314 174.700 -0.134 0.000 1.091 1064 T CA 0.458 62.408 62.100 -0.251 0.000 0.960 1064 T CB 0.977 69.621 68.868 -0.373 0.000 1.024 1064 T HN 0.825 nan 8.240 nan 0.000 0.509 1065 A N 3.344 126.202 122.820 0.065 0.000 2.508 1065 A HA 0.650 4.968 4.320 -0.004 0.000 0.250 1065 A C 0.189 178.000 177.584 0.377 0.000 1.208 1065 A CA -0.033 52.136 52.037 0.221 0.000 0.960 1065 A CB 0.324 19.442 19.000 0.197 0.000 1.099 1065 A HN 0.607 nan 8.150 nan 0.000 0.542 1066 I N 0.000 120.810 120.570 0.399 0.000 2.984 1066 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 1066 I CA 0.000 61.572 61.300 0.453 0.000 1.566 1066 I CB 0.000 38.225 38.000 0.376 0.000 1.214 1066 I HN 0.000 nan 8.210 nan 0.000 0.494