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 3l6x_1_A DATA FIRST_RESID 358 DATA SEQUENCE PPPPNWRQPE LPEVIAMLGF RLDAVKSNAA AYLQHLCYRN DKVKTDVRKL DATA SEQUENCE KGIPVLVGLL DHPKKEVHLG ACGALKNISF GRDQDNKIAI KNCDGVPALV DATA SEQUENCE RLLRKARDMD LTEVITGTLW NLSSHDSIKM EIVDHALHAL TDEVIIPHSG DATA SEQUENCE WEXXXXXXXX XXHIEWESVL TNTAGCLRNV SSERSEARRK LRECDGLVDA DATA SEQUENCE LIFIVQAEIG QKDSDSKLVE NCVCLLRNLS YQVHREIPQA ERXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSPA RGYELLFQPE DATA SEQUENCE VVRIYISLLK ESKTPAILEA SAGAIQNLCA GRWTYGRYIR SALRQEKALS DATA SEQUENCE AIADLLTNEH ERVVKAASGA LRNLAVDARN KELIGKHAIP NLVKNLPGGQ DATA SEQUENCE QNSSWNFSED TVISILNTIN EVIAENLEAA KKLRETQGIE KLVLINKSGN DATA SEQUENCE RSEKEVRAAA LVLQTIWGYK ELRKPLEKEG WKKSDFQVN 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 358 P HA 0.000 nan 4.420 nan 0.000 0.216 358 P C 0.000 177.287 177.300 -0.022 0.000 1.155 358 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 358 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 359 P HA 0.386 nan 4.420 nan 0.000 0.262 359 P C -2.294 174.978 177.300 -0.047 0.000 1.620 359 P CA -1.012 62.069 63.100 -0.032 0.000 1.089 359 P CB -0.620 31.064 31.700 -0.027 0.000 1.601 360 P HA 0.101 nan 4.420 nan 0.000 0.269 360 P C -2.084 175.150 177.300 -0.110 0.000 1.211 360 P CA -0.595 62.458 63.100 -0.079 0.000 0.781 360 P CB -0.720 30.932 31.700 -0.079 0.000 0.877 361 P HA 0.113 nan 4.420 nan 0.000 0.271 361 P C -0.634 176.489 177.300 -0.295 0.000 1.233 361 P CA 0.007 62.982 63.100 -0.209 0.000 0.789 361 P CB 0.437 31.992 31.700 -0.242 0.000 0.951 362 N N -1.473 117.013 118.700 -0.358 0.000 3.277 362 N HA 0.261 5.000 4.740 -0.001 0.000 0.278 362 N C -1.437 173.842 175.510 -0.385 0.000 1.544 362 N CA -0.903 51.922 53.050 -0.375 0.000 0.869 362 N CB 0.089 38.487 38.487 -0.149 0.000 1.584 362 N HN 0.417 nan 8.380 nan 0.000 0.564 363 W N -0.237 121.041 121.300 -0.036 0.000 3.015 363 W HA 0.437 5.096 4.660 -0.001 0.000 0.429 363 W C 0.069 176.560 176.519 -0.046 0.000 0.976 363 W CA -0.809 56.507 57.345 -0.048 0.000 2.086 363 W CB 0.495 29.933 29.460 -0.036 0.000 1.125 363 W HN 0.011 nan 8.180 nan 0.000 0.721 364 R N 1.398 121.970 120.500 0.120 0.000 2.590 364 R HA 0.126 4.465 4.340 -0.001 0.000 0.274 364 R C 0.076 176.409 176.300 0.055 0.000 1.061 364 R CA 0.124 56.273 56.100 0.082 0.000 1.081 364 R CB 0.502 30.828 30.300 0.044 0.000 0.984 364 R HN 0.138 nan 8.270 nan 0.000 0.448 365 Q N 3.876 123.719 119.800 0.071 0.000 2.349 365 Q HA 0.214 4.554 4.340 -0.001 0.000 0.254 365 Q C -1.870 174.182 176.000 0.086 0.000 0.980 365 Q CA -1.748 54.106 55.803 0.084 0.000 0.924 365 Q CB 0.849 29.681 28.738 0.157 0.000 1.209 365 Q HN 0.367 nan 8.270 nan 0.000 0.445 366 P HA -0.005 nan 4.420 nan 0.000 0.270 366 P C -0.446 176.925 177.300 0.119 0.000 1.223 366 P CA -0.160 62.982 63.100 0.069 0.000 0.785 366 P CB 0.897 32.617 31.700 0.034 0.000 0.923 367 E N 1.013 121.261 120.200 0.081 0.000 2.374 367 E HA 0.080 4.430 4.350 -0.001 0.000 0.260 367 E C 1.512 178.155 176.600 0.072 0.000 1.101 367 E CA -0.595 55.849 56.400 0.073 0.000 0.907 367 E CB 0.676 30.406 29.700 0.050 0.000 1.014 367 E HN 0.414 nan 8.360 nan 0.000 0.427 368 L N 1.745 123.000 121.223 0.053 0.000 2.034 368 L HA -0.226 4.113 4.340 -0.001 0.000 0.217 368 L C -0.695 176.193 176.870 0.030 0.000 1.077 368 L CA 2.023 56.883 54.840 0.034 0.000 0.769 368 L CB -1.330 40.736 42.059 0.011 0.000 0.890 368 L HN 0.405 nan 8.230 nan 0.000 0.435 369 P HA -0.155 nan 4.420 nan 0.000 0.217 369 P C 1.174 178.490 177.300 0.026 0.000 1.150 369 P CA 1.253 64.369 63.100 0.027 0.000 0.832 369 P CB 0.005 31.722 31.700 0.029 0.000 0.787 370 E N -0.460 119.756 120.200 0.027 0.000 2.051 370 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 370 E C 1.996 178.570 176.600 -0.043 0.000 0.991 370 E CA 1.110 57.514 56.400 0.007 0.000 0.799 370 E CB -0.797 28.913 29.700 0.017 0.000 0.748 370 E HN 0.041 nan 8.360 nan 0.000 0.449 371 V N 1.605 121.521 119.914 0.002 0.000 2.287 371 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 371 V C 2.298 178.372 176.094 -0.033 0.000 1.053 371 V CA 1.641 63.945 62.300 0.007 0.000 1.027 371 V CB -0.439 31.448 31.823 0.108 0.000 0.646 371 V HN 0.238 nan 8.190 nan 0.000 0.447 372 I N 0.344 120.909 120.570 -0.008 0.000 2.226 372 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 372 I C 2.628 178.739 176.117 -0.010 0.000 1.100 372 I CA 1.477 62.775 61.300 -0.004 0.000 1.374 372 I CB -0.519 37.488 38.000 0.012 0.000 1.057 372 I HN 0.276 nan 8.210 nan 0.000 0.413 373 A N 0.374 123.190 122.820 -0.007 0.000 1.933 373 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 373 A C 2.334 179.888 177.584 -0.050 0.000 1.175 373 A CA 1.537 53.599 52.037 0.040 0.000 0.628 373 A CB -0.594 18.472 19.000 0.109 0.000 0.814 373 A HN 0.368 nan 8.150 nan 0.000 0.444 374 M N -0.430 118.962 119.600 -0.347 0.000 2.358 374 M HA -0.081 4.398 4.480 -0.001 0.000 0.264 374 M C 1.780 177.908 176.300 -0.286 0.000 1.064 374 M CA 0.927 55.759 55.300 -0.780 0.000 1.093 374 M CB -0.543 31.601 32.600 -0.759 0.000 1.401 374 M HN 0.381 nan 8.290 nan 0.000 0.440 375 L N -0.547 120.611 121.223 -0.108 0.000 2.189 375 L HA -0.171 4.168 4.340 -0.001 0.000 0.214 375 L C 2.158 179.061 176.870 0.055 0.000 1.097 375 L CA 1.124 55.953 54.840 -0.018 0.000 0.764 375 L CB -0.944 41.118 42.059 0.005 0.000 0.900 375 L HN 0.413 nan 8.230 nan 0.000 0.436 376 G N -1.565 107.309 108.800 0.123 0.000 3.337 376 G HA2 0.156 4.116 3.960 -0.001 0.000 0.246 376 G HA3 0.156 4.116 3.960 -0.001 0.000 0.246 376 G C 0.351 175.447 174.900 0.326 0.000 1.131 376 G CA -0.509 44.707 45.100 0.195 0.000 0.773 376 G HN 0.061 nan 8.290 nan 0.000 0.544 377 F N -0.134 119.828 119.950 0.021 0.000 2.459 377 F HA 0.324 4.850 4.527 -0.001 0.000 0.346 377 F C 2.213 178.027 175.800 0.023 0.000 1.128 377 F CA -0.530 57.481 58.000 0.018 0.000 1.268 377 F CB 0.957 39.963 39.000 0.010 0.000 1.161 377 F HN 0.203 nan 8.300 nan 0.000 0.583 378 R N 3.063 123.638 120.500 0.125 0.000 2.105 378 R HA -0.038 4.302 4.340 -0.001 0.000 0.239 378 R C 0.660 177.022 176.300 0.104 0.000 1.135 378 R CA 1.107 57.256 56.100 0.082 0.000 0.967 378 R CB -1.315 28.994 30.300 0.015 0.000 0.861 378 R HN 0.587 nan 8.270 nan 0.000 0.442 379 L N 2.139 123.436 121.223 0.122 0.000 2.369 379 L HA 0.091 4.430 4.340 -0.001 0.000 0.279 379 L C 0.180 177.097 176.870 0.078 0.000 1.108 379 L CA -0.581 54.316 54.840 0.095 0.000 0.852 379 L CB 1.316 43.432 42.059 0.095 0.000 1.169 379 L HN 0.336 nan 8.230 nan 0.000 0.452 380 D N 2.871 123.304 120.400 0.054 0.000 2.158 380 D HA -0.210 4.430 4.640 -0.001 0.000 0.197 380 D C 1.952 178.230 176.300 -0.036 0.000 0.995 380 D CA 1.679 55.672 54.000 -0.011 0.000 0.846 380 D CB 0.245 41.050 40.800 0.009 0.000 0.941 380 D HN 0.718 nan 8.370 nan 0.000 0.456 381 A N 0.357 123.173 122.820 -0.005 0.000 2.015 381 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 381 A C 2.496 180.070 177.584 -0.016 0.000 1.163 381 A CA 0.908 52.937 52.037 -0.014 0.000 0.646 381 A CB -0.427 18.571 19.000 -0.003 0.000 0.806 381 A HN 0.161 nan 8.150 nan 0.000 0.448 382 V N -0.063 119.855 119.914 0.007 0.000 2.323 382 V HA -0.229 3.891 4.120 -0.001 0.000 0.244 382 V C 2.393 178.454 176.094 -0.055 0.000 1.041 382 V CA 2.187 64.477 62.300 -0.018 0.000 1.025 382 V CB -0.635 31.212 31.823 0.040 0.000 0.656 382 V HN 0.526 nan 8.190 nan 0.000 0.451 383 K N 0.960 121.339 120.400 -0.035 0.000 2.044 383 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 383 K C 2.438 178.998 176.600 -0.067 0.000 1.049 383 K CA 2.058 58.310 56.287 -0.058 0.000 0.927 383 K CB -0.402 32.052 32.500 -0.078 0.000 0.713 383 K HN 0.642 nan 8.250 nan 0.000 0.443 384 S N 0.950 116.603 115.700 -0.077 0.000 2.371 384 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 384 S C 1.805 176.386 174.600 -0.031 0.000 1.029 384 S CA 0.936 59.095 58.200 -0.068 0.000 0.978 384 S CB -0.361 62.788 63.200 -0.085 0.000 0.833 384 S HN 0.210 nan 8.310 nan 0.000 0.466 385 N N 2.348 121.033 118.700 -0.026 0.000 2.166 385 N HA 0.012 4.752 4.740 -0.001 0.000 0.186 385 N C 1.975 177.504 175.510 0.032 0.000 1.019 385 N CA 1.392 54.439 53.050 -0.004 0.000 0.856 385 N CB -0.629 37.843 38.487 -0.026 0.000 0.993 385 N HN 0.633 nan 8.380 nan 0.000 0.426 386 A N 1.042 123.863 122.820 0.001 0.000 1.898 386 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 386 A C 2.387 180.013 177.584 0.071 0.000 1.181 386 A CA 1.737 53.797 52.037 0.038 0.000 0.620 386 A CB -0.656 18.312 19.000 -0.052 0.000 0.819 386 A HN 0.316 nan 8.150 nan 0.000 0.442 387 A N -0.131 122.705 122.820 0.027 0.000 1.902 387 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 387 A C 2.495 180.107 177.584 0.047 0.000 1.181 387 A CA 2.033 54.085 52.037 0.026 0.000 0.623 387 A CB -0.968 18.034 19.000 0.005 0.000 0.818 387 A HN 1.001 nan 8.150 nan 0.000 0.443 388 A N -1.540 121.314 122.820 0.057 0.000 1.873 388 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 388 A C 2.175 179.839 177.584 0.133 0.000 1.186 388 A CA 1.549 53.626 52.037 0.067 0.000 0.616 388 A CB -0.872 18.156 19.000 0.047 0.000 0.823 388 A HN 0.726 nan 8.150 nan 0.000 0.442 389 Y N -0.481 119.835 120.300 0.027 0.000 2.181 389 Y HA -0.179 4.370 4.550 -0.000 0.000 0.288 389 Y C 2.107 178.069 175.900 0.103 0.000 1.146 389 Y CA 1.518 59.659 58.100 0.069 0.000 1.164 389 Y CB -0.139 38.344 38.460 0.039 0.000 0.982 389 Y HN 0.264 nan 8.280 nan 0.000 0.515 390 L N 1.108 122.340 121.223 0.014 0.000 2.013 390 L HA -0.304 4.036 4.340 -0.001 0.000 0.212 390 L C 2.609 179.441 176.870 -0.065 0.000 1.073 390 L CA 2.343 57.136 54.840 -0.079 0.000 0.753 390 L CB -1.162 40.893 42.059 -0.007 0.000 0.890 390 L HN 0.435 nan 8.230 nan 0.000 0.432 391 Q N -1.514 118.286 119.800 -0.001 0.000 2.077 391 Q HA -0.349 3.991 4.340 -0.001 0.000 0.206 391 Q C 2.288 178.296 176.000 0.013 0.000 0.989 391 Q CA 2.239 58.049 55.803 0.011 0.000 0.853 391 Q CB -0.307 28.442 28.738 0.018 0.000 0.907 391 Q HN 0.773 nan 8.270 nan 0.000 0.418 392 H N -0.049 118.979 119.070 -0.070 0.000 2.321 392 H HA -0.107 4.448 4.556 -0.000 0.000 0.300 392 H C 1.901 177.185 175.328 -0.074 0.000 1.087 392 H CA 1.984 57.994 56.048 -0.064 0.000 1.319 392 H CB -0.324 29.408 29.762 -0.050 0.000 1.379 392 H HN 0.278 nan 8.280 nan 0.000 0.501 393 L N -0.631 120.349 121.223 -0.406 0.000 2.042 393 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 393 L C 2.606 179.332 176.870 -0.240 0.000 1.076 393 L CA 1.339 55.928 54.840 -0.419 0.000 0.749 393 L CB -0.526 41.301 42.059 -0.387 0.000 0.893 393 L HN 0.486 nan 8.230 nan 0.000 0.432 394 C N -1.740 117.481 119.300 -0.133 0.000 2.448 394 C HA -0.132 4.327 4.460 -0.001 0.000 0.280 394 C C 1.404 176.392 174.990 -0.004 0.000 1.398 394 C CA -0.846 58.141 59.018 -0.052 0.000 1.774 394 C CB -1.031 26.704 27.740 -0.007 0.000 1.888 394 C HN 0.341 nan 8.230 nan 0.000 0.519 395 Y N 2.430 122.641 120.300 -0.149 0.000 2.745 395 Y HA 0.096 4.646 4.550 -0.000 0.000 0.335 395 Y C 1.126 176.972 175.900 -0.091 0.000 1.212 395 Y CA 0.062 58.095 58.100 -0.111 0.000 1.535 395 Y CB -0.368 38.016 38.460 -0.127 0.000 1.220 395 Y HN 0.342 nan 8.280 nan 0.000 0.531 396 R N 2.781 123.010 120.500 -0.451 0.000 3.641 396 R HA -0.292 4.048 4.340 -0.001 0.000 0.286 396 R C -0.748 175.427 176.300 -0.209 0.000 1.153 396 R CA 0.900 56.757 56.100 -0.405 0.000 0.775 396 R CB -1.741 28.161 30.300 -0.664 0.000 1.215 396 R HN 0.653 nan 8.270 nan 0.000 0.474 397 N N 0.542 119.166 118.700 -0.126 0.000 2.725 397 N HA 0.063 4.803 4.740 -0.001 0.000 0.248 397 N C 0.203 175.678 175.510 -0.058 0.000 1.402 397 N CA -0.331 52.663 53.050 -0.094 0.000 0.766 397 N CB 0.731 39.154 38.487 -0.106 0.000 1.223 397 N HN -0.010 nan 8.380 nan 0.000 0.515 398 D N 1.498 121.868 120.400 -0.050 0.000 2.157 398 D HA -0.256 4.384 4.640 -0.001 0.000 0.191 398 D C 1.938 178.216 176.300 -0.037 0.000 1.004 398 D CA 2.000 55.975 54.000 -0.041 0.000 0.854 398 D CB 0.286 41.056 40.800 -0.051 0.000 0.936 398 D HN 0.678 nan 8.370 nan 0.000 0.446 399 K N 1.089 121.465 120.400 -0.040 0.000 2.032 399 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 399 K C 2.440 179.021 176.600 -0.032 0.000 1.048 399 K CA 1.446 57.712 56.287 -0.033 0.000 0.927 399 K CB -1.237 31.243 32.500 -0.033 0.000 0.712 399 K HN 0.125 nan 8.250 nan 0.000 0.441 400 V N 1.513 121.402 119.914 -0.042 0.000 2.295 400 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 400 V C 2.517 178.591 176.094 -0.032 0.000 1.049 400 V CA 2.379 64.652 62.300 -0.044 0.000 1.024 400 V CB -0.495 31.287 31.823 -0.069 0.000 0.648 400 V HN 0.598 nan 8.190 nan 0.000 0.447 401 K N -0.171 120.214 120.400 -0.026 0.000 2.074 401 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 401 K C 2.208 178.802 176.600 -0.010 0.000 1.048 401 K CA 2.098 58.379 56.287 -0.011 0.000 0.926 401 K CB -0.518 31.982 32.500 0.001 0.000 0.713 401 K HN 0.460 nan 8.250 nan 0.000 0.444 402 T N 1.132 115.677 114.554 -0.014 0.000 2.857 402 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 402 T C 1.199 175.894 174.700 -0.009 0.000 1.048 402 T CA 1.349 63.442 62.100 -0.012 0.000 1.139 402 T CB -0.228 68.630 68.868 -0.015 0.000 0.874 402 T HN 0.173 nan 8.240 nan 0.000 0.455 403 D N 0.963 121.356 120.400 -0.012 0.000 2.144 403 D HA -0.059 4.580 4.640 -0.001 0.000 0.199 403 D C 2.235 178.532 176.300 -0.005 0.000 0.984 403 D CA 0.608 54.603 54.000 -0.008 0.000 0.834 403 D CB -0.507 40.286 40.800 -0.011 0.000 0.955 403 D HN 0.191 nan 8.370 nan 0.000 0.465 404 V N 0.910 120.820 119.914 -0.007 0.000 2.332 404 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 404 V C 2.553 178.648 176.094 0.003 0.000 1.055 404 V CA 1.718 64.016 62.300 -0.003 0.000 1.038 404 V CB -0.460 31.360 31.823 -0.004 0.000 0.651 404 V HN 0.147 nan 8.190 nan 0.000 0.450 405 R N 0.351 120.852 120.500 0.002 0.000 2.080 405 R HA -0.205 4.135 4.340 -0.001 0.000 0.236 405 R C 2.399 178.702 176.300 0.004 0.000 1.137 405 R CA 1.925 58.027 56.100 0.003 0.000 0.943 405 R CB -0.205 30.096 30.300 0.001 0.000 0.846 405 R HN 0.461 nan 8.270 nan 0.000 0.431 406 K N 0.160 120.561 120.400 0.002 0.000 2.148 406 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 406 K C 1.806 178.410 176.600 0.007 0.000 1.050 406 K CA 0.982 57.271 56.287 0.004 0.000 0.942 406 K CB -0.006 32.495 32.500 0.002 0.000 0.724 406 K HN 0.259 nan 8.250 nan 0.000 0.446 407 L N 0.853 122.081 121.223 0.007 0.000 2.650 407 L HA -0.057 4.283 4.340 -0.001 0.000 0.235 407 L C 0.199 177.077 176.870 0.014 0.000 1.149 407 L CA 0.138 54.984 54.840 0.011 0.000 0.887 407 L CB -0.144 41.922 42.059 0.011 0.000 1.021 407 L HN -0.034 nan 8.230 nan 0.000 0.441 408 K N -1.089 119.319 120.400 0.012 0.000 3.129 408 K HA -0.187 4.133 4.320 -0.001 0.000 0.273 408 K C 1.286 177.896 176.600 0.017 0.000 1.123 408 K CA 0.592 56.888 56.287 0.014 0.000 0.800 408 K CB -2.777 29.732 32.500 0.016 0.000 1.238 408 K HN 0.720 nan 8.250 nan 0.000 0.492 409 G N -0.150 108.659 108.800 0.015 0.000 2.484 409 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.218 409 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.218 409 G C 1.311 176.223 174.900 0.019 0.000 1.130 409 G CA 0.859 45.969 45.100 0.017 0.000 0.784 409 G HN 0.595 nan 8.290 nan 0.000 0.543 410 I N 1.296 121.876 120.570 0.017 0.000 2.179 410 I HA -0.094 4.076 4.170 -0.001 0.000 0.242 410 I C -0.181 175.949 176.117 0.021 0.000 1.088 410 I CA 0.949 62.260 61.300 0.018 0.000 1.357 410 I CB -0.801 37.207 38.000 0.014 0.000 1.051 410 I HN 0.107 nan 8.210 nan 0.000 0.409 411 P HA -0.112 nan 4.420 nan 0.000 0.218 411 P C 1.934 179.252 177.300 0.029 0.000 1.148 411 P CA 1.125 64.237 63.100 0.021 0.000 0.822 411 P CB -0.010 31.701 31.700 0.018 0.000 0.784 412 V N -0.270 119.663 119.914 0.031 0.000 2.255 412 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 412 V C 2.491 178.610 176.094 0.042 0.000 1.051 412 V CA 1.760 64.084 62.300 0.039 0.000 1.018 412 V CB -1.451 30.395 31.823 0.038 0.000 0.641 412 V HN 0.047 nan 8.190 nan 0.000 0.445 413 L N -0.323 120.922 121.223 0.036 0.000 2.043 413 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 413 L C 2.496 179.395 176.870 0.047 0.000 1.075 413 L CA 1.313 56.176 54.840 0.039 0.000 0.752 413 L CB -0.742 41.337 42.059 0.034 0.000 0.891 413 L HN 0.199 nan 8.230 nan 0.000 0.432 414 V N 0.108 120.047 119.914 0.041 0.000 2.295 414 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 414 V C 2.648 178.771 176.094 0.047 0.000 1.049 414 V CA 2.011 64.335 62.300 0.040 0.000 1.024 414 V CB -1.275 30.564 31.823 0.028 0.000 0.648 414 V HN 0.587 nan 8.190 nan 0.000 0.447 415 G N -0.015 108.814 108.800 0.048 0.000 2.469 415 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 415 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 415 G C 1.506 176.458 174.900 0.087 0.000 1.150 415 G CA 1.039 46.173 45.100 0.058 0.000 0.763 415 G HN 0.507 nan 8.290 nan 0.000 0.561 416 L N 0.173 121.453 121.223 0.096 0.000 2.456 416 L HA 0.072 4.412 4.340 -0.001 0.000 0.224 416 L C 2.602 179.574 176.870 0.170 0.000 1.148 416 L CA -0.042 54.879 54.840 0.135 0.000 0.825 416 L CB -0.265 41.846 42.059 0.086 0.000 0.937 416 L HN 0.209 nan 8.230 nan 0.000 0.450 417 L N -0.461 120.835 121.223 0.121 0.000 2.191 417 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 417 L C 1.624 178.540 176.870 0.077 0.000 1.103 417 L CA 0.875 55.779 54.840 0.107 0.000 0.769 417 L CB -0.419 41.673 42.059 0.055 0.000 0.908 417 L HN 0.295 nan 8.230 nan 0.000 0.438 418 D N -2.199 118.253 120.400 0.087 0.000 2.349 418 D HA -0.063 4.576 4.640 -0.001 0.000 0.224 418 D C 0.872 177.240 176.300 0.113 0.000 1.029 418 D CA 0.342 54.377 54.000 0.058 0.000 0.879 418 D CB -0.179 40.643 40.800 0.036 0.000 0.906 418 D HN 0.247 nan 8.370 nan 0.000 0.528 419 H N 2.326 121.469 119.070 0.122 0.000 2.886 419 H HA 0.001 4.556 4.556 -0.001 0.000 0.329 419 H C -1.366 174.117 175.328 0.259 0.000 1.044 419 H CA -0.945 55.193 56.048 0.151 0.000 1.456 419 H CB 1.689 31.528 29.762 0.128 0.000 1.464 419 H HN -0.103 nan 8.280 nan 0.000 0.573 420 P HA -0.072 nan 4.420 nan 0.000 0.222 420 P C 0.143 177.620 177.300 0.294 0.000 1.147 420 P CA 1.048 64.236 63.100 0.148 0.000 0.790 420 P CB 0.143 31.827 31.700 -0.027 0.000 0.780 421 K N 1.595 122.248 120.400 0.421 0.000 2.248 421 K HA 0.181 4.501 4.320 -0.001 0.000 0.281 421 K C 1.055 177.493 176.600 -0.272 0.000 1.054 421 K CA -0.462 55.913 56.287 0.147 0.000 0.903 421 K CB -0.092 32.513 32.500 0.176 0.000 1.077 421 K HN -0.049 nan 8.250 nan 0.000 0.474 422 K N 1.043 121.212 120.400 -0.384 0.000 2.113 422 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 422 K C 1.472 177.793 176.600 -0.464 0.000 1.047 422 K CA 2.234 58.104 56.287 -0.695 0.000 0.928 422 K CB 0.112 32.499 32.500 -0.188 0.000 0.716 422 K HN 0.816 nan 8.250 nan 0.000 0.446 423 E N -0.166 119.886 120.200 -0.247 0.000 2.110 423 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 423 E C 1.954 178.449 176.600 -0.175 0.000 0.988 423 E CA 1.434 57.738 56.400 -0.160 0.000 0.804 423 E CB 0.106 29.743 29.700 -0.104 0.000 0.745 423 E HN 0.159 nan 8.360 nan 0.000 0.458 424 V N 1.840 121.610 119.914 -0.240 0.000 2.273 424 V HA -0.221 3.898 4.120 -0.001 0.000 0.242 424 V C 2.443 178.479 176.094 -0.098 0.000 1.035 424 V CA 2.038 64.198 62.300 -0.232 0.000 1.013 424 V CB -0.957 30.547 31.823 -0.532 0.000 0.652 424 V HN 0.441 nan 8.190 nan 0.000 0.452 425 H N 0.076 119.154 119.070 0.014 0.000 2.357 425 H HA -0.124 4.431 4.556 -0.001 0.000 0.301 425 H C 2.322 177.669 175.328 0.031 0.000 1.082 425 H CA 1.839 57.915 56.048 0.047 0.000 1.342 425 H CB -0.323 29.490 29.762 0.086 0.000 1.389 425 H HN 0.377 nan 8.280 nan 0.000 0.511 426 L N 2.259 123.524 121.223 0.071 0.000 2.046 426 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 426 L C 2.704 179.592 176.870 0.030 0.000 1.077 426 L CA 2.039 56.925 54.840 0.076 0.000 0.747 426 L CB -1.030 41.037 42.059 0.014 0.000 0.896 426 L HN 0.397 nan 8.230 nan 0.000 0.432 427 G N -0.853 107.940 108.800 -0.012 0.000 2.459 427 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.217 427 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.217 427 G C 1.615 176.525 174.900 0.016 0.000 1.183 427 G CA 0.993 46.088 45.100 -0.008 0.000 0.776 427 G HN 0.662 nan 8.290 nan 0.000 0.552 428 A N -0.406 122.431 122.820 0.029 0.000 1.940 428 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 428 A C 2.572 180.188 177.584 0.053 0.000 1.176 428 A CA 1.856 53.919 52.037 0.043 0.000 0.631 428 A CB -1.145 17.892 19.000 0.061 0.000 0.814 428 A HN 0.472 nan 8.150 nan 0.000 0.446 429 C N -0.911 118.430 119.300 0.069 0.000 2.440 429 C HA 0.078 4.538 4.460 -0.001 0.000 0.278 429 C C 2.953 177.974 174.990 0.051 0.000 1.295 429 C CA 0.892 59.950 59.018 0.068 0.000 1.738 429 C CB -1.525 26.267 27.740 0.086 0.000 1.987 429 C HN 0.648 nan 8.230 nan 0.000 0.492 430 G N -0.095 108.727 108.800 0.037 0.000 2.422 430 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.218 430 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.218 430 G C 1.924 176.838 174.900 0.024 0.000 1.146 430 G CA 1.039 46.152 45.100 0.021 0.000 0.769 430 G HN 0.667 nan 8.290 nan 0.000 0.547 431 A N 0.684 123.520 122.820 0.027 0.000 1.877 431 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 431 A C 2.423 180.030 177.584 0.038 0.000 1.186 431 A CA 1.250 53.304 52.037 0.028 0.000 0.620 431 A CB -0.453 18.561 19.000 0.023 0.000 0.822 431 A HN 0.341 nan 8.150 nan 0.000 0.443 432 L N -0.503 120.746 121.223 0.043 0.000 2.083 432 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 432 L C 2.606 179.514 176.870 0.062 0.000 1.083 432 L CA 1.900 56.770 54.840 0.050 0.000 0.752 432 L CB -0.406 41.684 42.059 0.052 0.000 0.899 432 L HN 0.510 nan 8.230 nan 0.000 0.433 433 K N 0.366 120.802 120.400 0.061 0.000 2.032 433 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 433 K C 1.900 178.552 176.600 0.085 0.000 1.048 433 K CA 1.853 58.182 56.287 0.069 0.000 0.927 433 K CB 0.002 32.530 32.500 0.047 0.000 0.712 433 K HN 0.218 nan 8.250 nan 0.000 0.441 434 N N 0.811 119.554 118.700 0.072 0.000 2.166 434 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 434 N C 1.725 177.314 175.510 0.131 0.000 1.019 434 N CA 1.211 54.323 53.050 0.104 0.000 0.856 434 N CB -0.106 38.432 38.487 0.086 0.000 0.993 434 N HN 0.265 nan 8.380 nan 0.000 0.426 435 I N 0.246 120.868 120.570 0.087 0.000 2.439 435 I HA -0.163 4.007 4.170 -0.001 0.000 0.251 435 I C 1.714 177.878 176.117 0.078 0.000 1.139 435 I CA 0.792 62.133 61.300 0.068 0.000 1.438 435 I CB -0.212 37.813 38.000 0.042 0.000 1.085 435 I HN 0.131 nan 8.210 nan 0.000 0.427 436 S N -0.000 115.759 115.700 0.098 0.000 2.607 436 S HA -0.025 4.445 4.470 -0.001 0.000 0.224 436 S C 0.393 175.069 174.600 0.128 0.000 0.969 436 S CA -0.147 58.110 58.200 0.096 0.000 0.927 436 S CB -0.515 62.743 63.200 0.097 0.000 0.772 436 S HN 0.282 nan 8.310 nan 0.000 0.533 437 F N 1.552 121.496 119.950 -0.010 0.000 2.450 437 F HA 0.680 5.207 4.527 0.000 0.000 0.332 437 F C 0.495 176.274 175.800 -0.034 0.000 1.093 437 F CA 0.792 58.773 58.000 -0.032 0.000 1.003 437 F CB 1.335 40.312 39.000 -0.037 0.000 1.151 437 F HN 0.406 nan 8.300 nan 0.000 0.474 438 G N 2.543 110.837 108.800 -0.844 0.000 2.353 438 G HA2 0.276 4.235 3.960 -0.001 0.000 0.615 438 G HA3 0.276 4.235 3.960 -0.001 0.000 0.615 438 G C -0.063 174.627 174.900 -0.350 0.000 1.280 438 G CA -0.236 44.524 45.100 -0.567 0.000 1.000 438 G HN 1.041 nan 8.290 nan 0.000 0.516 439 R N -0.531 119.829 120.500 -0.233 0.000 2.153 439 R HA 0.257 4.597 4.340 -0.001 0.000 0.218 439 R C 1.266 177.506 176.300 -0.100 0.000 1.072 439 R CA 2.080 58.084 56.100 -0.160 0.000 0.990 439 R CB -0.517 29.708 30.300 -0.125 0.000 0.889 439 R HN 0.910 nan 8.270 nan 0.000 0.452 440 D N 0.975 121.328 120.400 -0.078 0.000 2.383 440 D HA 0.021 4.661 4.640 -0.001 0.000 0.245 440 D C 0.390 176.682 176.300 -0.015 0.000 1.263 440 D CA -0.166 53.810 54.000 -0.040 0.000 0.936 440 D CB 0.997 41.779 40.800 -0.031 0.000 1.053 440 D HN 0.252 nan 8.370 nan 0.000 0.507 441 Q N 2.127 121.934 119.800 0.012 0.000 2.369 441 Q HA -0.087 4.253 4.340 -0.001 0.000 0.206 441 Q C 0.760 176.822 176.000 0.104 0.000 0.963 441 Q CA 0.647 56.507 55.803 0.095 0.000 0.894 441 Q CB 0.224 29.038 28.738 0.127 0.000 0.965 441 Q HN 0.565 nan 8.270 nan 0.000 0.475 442 D N 0.667 121.097 120.400 0.050 0.000 2.218 442 D HA -0.102 4.538 4.640 -0.001 0.000 0.204 442 D C 1.320 177.621 176.300 0.001 0.000 0.976 442 D CA 0.496 54.508 54.000 0.020 0.000 0.853 442 D CB -0.014 40.793 40.800 0.012 0.000 0.939 442 D HN 0.210 nan 8.370 nan 0.000 0.481 443 N N 0.920 119.624 118.700 0.007 0.000 2.166 443 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 443 N C 1.605 177.118 175.510 0.004 0.000 1.019 443 N CA 0.779 53.831 53.050 0.005 0.000 0.856 443 N CB -0.068 38.423 38.487 0.007 0.000 0.993 443 N HN 0.318 nan 8.380 nan 0.000 0.426 444 K N 0.428 120.833 120.400 0.009 0.000 2.057 444 K HA 0.046 4.366 4.320 -0.001 0.000 0.206 444 K C 1.842 178.402 176.600 -0.066 0.000 1.050 444 K CA 0.606 56.892 56.287 -0.002 0.000 0.935 444 K CB 0.050 32.574 32.500 0.040 0.000 0.715 444 K HN 0.070 nan 8.250 nan 0.000 0.439 445 I N 1.526 122.024 120.570 -0.119 0.000 2.286 445 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 445 I C 2.472 178.545 176.117 -0.075 0.000 1.115 445 I CA 1.209 62.414 61.300 -0.160 0.000 1.392 445 I CB -1.266 36.635 38.000 -0.166 0.000 1.065 445 I HN 0.119 nan 8.210 nan 0.000 0.418 446 A N 0.948 123.743 122.820 -0.041 0.000 1.933 446 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 446 A C 2.360 179.936 177.584 -0.014 0.000 1.175 446 A CA 1.268 53.293 52.037 -0.021 0.000 0.628 446 A CB -0.648 18.347 19.000 -0.009 0.000 0.814 446 A HN 0.374 nan 8.150 nan 0.000 0.444 447 I N -0.462 120.101 120.570 -0.011 0.000 2.226 447 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 447 I C 2.560 178.674 176.117 -0.005 0.000 1.100 447 I CA 1.793 63.094 61.300 0.001 0.000 1.374 447 I CB -0.255 37.754 38.000 0.015 0.000 1.057 447 I HN 0.394 nan 8.210 nan 0.000 0.413 448 K N 1.170 121.558 120.400 -0.020 0.000 2.032 448 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 448 K C 1.747 178.336 176.600 -0.019 0.000 1.048 448 K CA 1.843 58.118 56.287 -0.019 0.000 0.927 448 K CB -0.109 32.366 32.500 -0.042 0.000 0.712 448 K HN 0.250 nan 8.250 nan 0.000 0.441 449 N N 0.590 119.276 118.700 -0.024 0.000 2.453 449 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 449 N C 1.307 176.810 175.510 -0.012 0.000 1.041 449 N CA 1.175 54.214 53.050 -0.018 0.000 0.900 449 N CB -0.321 38.154 38.487 -0.019 0.000 0.961 449 N HN 0.449 nan 8.380 nan 0.000 0.443 450 C N -0.482 118.812 119.300 -0.010 0.000 2.404 450 C HA 0.369 4.828 4.460 -0.001 0.000 0.325 450 C C -0.118 174.865 174.990 -0.011 0.000 1.363 450 C CA -1.072 57.942 59.018 -0.006 0.000 1.775 450 C CB -1.114 26.627 27.740 0.002 0.000 2.254 450 C HN 0.163 nan 8.230 nan 0.000 0.568 451 D N 0.645 121.032 120.400 -0.021 0.000 2.800 451 D HA -0.145 4.495 4.640 -0.001 0.000 0.232 451 D C 1.409 177.695 176.300 -0.023 0.000 1.137 451 D CA 1.251 55.229 54.000 -0.038 0.000 0.718 451 D CB -1.392 39.377 40.800 -0.052 0.000 1.084 451 D HN 0.740 nan 8.370 nan 0.000 0.432 452 G N -0.221 108.575 108.800 -0.006 0.000 2.450 452 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.220 452 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.220 452 G C 1.753 176.663 174.900 0.016 0.000 1.130 452 G CA 1.062 46.168 45.100 0.010 0.000 0.760 452 G HN 0.411 nan 8.290 nan 0.000 0.557 453 V N 1.796 121.719 119.914 0.015 0.000 2.270 453 V HA -0.080 4.040 4.120 -0.001 0.000 0.245 453 V C 0.397 176.504 176.094 0.022 0.000 1.043 453 V CA 2.021 64.344 62.300 0.037 0.000 1.014 453 V CB -1.114 30.751 31.823 0.070 0.000 0.645 453 V HN 0.249 nan 8.190 nan 0.000 0.447 454 P HA -0.199 nan 4.420 nan 0.000 0.216 454 P C 1.680 178.971 177.300 -0.015 0.000 1.153 454 P CA 2.193 65.263 63.100 -0.050 0.000 0.858 454 P CB -0.147 31.473 31.700 -0.134 0.000 0.789 455 A N -0.805 122.009 122.820 -0.010 0.000 1.877 455 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 455 A C 2.218 179.809 177.584 0.012 0.000 1.186 455 A CA 1.418 53.456 52.037 0.001 0.000 0.620 455 A CB -1.641 17.364 19.000 0.008 0.000 0.822 455 A HN 0.109 nan 8.150 nan 0.000 0.443 456 L N -0.547 120.692 121.223 0.025 0.000 2.079 456 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 456 L C 2.504 179.397 176.870 0.039 0.000 1.081 456 L CA 1.096 55.959 54.840 0.038 0.000 0.752 456 L CB -0.500 41.592 42.059 0.055 0.000 0.896 456 L HN 0.255 nan 8.230 nan 0.000 0.433 457 V N -0.464 119.474 119.914 0.041 0.000 2.379 457 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 457 V C 2.634 178.747 176.094 0.032 0.000 1.044 457 V CA 1.628 63.957 62.300 0.049 0.000 1.036 457 V CB -0.554 31.308 31.823 0.066 0.000 0.664 457 V HN 0.407 nan 8.190 nan 0.000 0.453 458 R N -0.403 120.106 120.500 0.015 0.000 2.091 458 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 458 R C 2.227 178.517 176.300 -0.016 0.000 1.136 458 R CA 1.758 57.859 56.100 0.000 0.000 0.959 458 R CB -0.346 29.949 30.300 -0.008 0.000 0.856 458 R HN 0.411 nan 8.270 nan 0.000 0.437 459 L N 0.598 121.805 121.223 -0.028 0.000 2.093 459 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 459 L C 1.979 178.836 176.870 -0.022 0.000 1.085 459 L CA 1.307 56.106 54.840 -0.069 0.000 0.755 459 L CB -0.566 41.440 42.059 -0.089 0.000 0.904 459 L HN 0.251 nan 8.230 nan 0.000 0.435 460 L N -0.227 121.009 121.223 0.021 0.000 2.042 460 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 460 L C 2.618 179.521 176.870 0.054 0.000 1.076 460 L CA 1.790 56.664 54.840 0.056 0.000 0.749 460 L CB -0.596 41.504 42.059 0.069 0.000 0.893 460 L HN 0.228 nan 8.230 nan 0.000 0.432 461 R N -0.874 119.647 120.500 0.035 0.000 2.189 461 R HA -0.097 4.242 4.340 -0.001 0.000 0.223 461 R C 2.036 178.352 176.300 0.025 0.000 1.092 461 R CA 1.143 57.262 56.100 0.031 0.000 0.989 461 R CB -0.059 30.255 30.300 0.024 0.000 0.876 461 R HN 0.404 nan 8.270 nan 0.000 0.457 462 K N -0.088 120.319 120.400 0.012 0.000 2.284 462 K HA 0.166 4.486 4.320 -0.001 0.000 0.198 462 K C 0.489 177.112 176.600 0.039 0.000 1.048 462 K CA 0.170 56.462 56.287 0.009 0.000 0.987 462 K CB 0.481 32.961 32.500 -0.033 0.000 0.800 462 K HN 0.039 nan 8.250 nan 0.000 0.486 463 A N 1.721 124.575 122.820 0.055 0.000 2.546 463 A HA -0.001 4.319 4.320 -0.001 0.000 0.243 463 A C 0.625 178.297 177.584 0.147 0.000 1.063 463 A CA 0.339 52.439 52.037 0.106 0.000 0.757 463 A CB 0.218 19.295 19.000 0.128 0.000 0.991 463 A HN 0.271 nan 8.150 nan 0.000 0.503 464 R N 0.429 121.026 120.500 0.161 0.000 2.373 464 R HA 0.092 4.431 4.340 -0.001 0.000 0.221 464 R C -0.765 175.696 176.300 0.268 0.000 0.893 464 R CA 0.035 56.248 56.100 0.190 0.000 1.049 464 R CB 0.438 30.820 30.300 0.137 0.000 1.119 464 R HN 0.759 nan 8.270 nan 0.000 0.535 465 D N 0.167 120.693 120.400 0.211 0.000 2.269 465 D HA 0.079 4.719 4.640 -0.001 0.000 0.244 465 D C 0.608 176.882 176.300 -0.044 0.000 0.992 465 D CA -0.392 53.682 54.000 0.122 0.000 0.894 465 D CB 1.860 42.689 40.800 0.048 0.000 1.248 465 D HN -0.166 nan 8.370 nan 0.000 0.468 466 M N 1.406 120.735 119.600 -0.451 0.000 2.117 466 M HA -0.192 4.287 4.480 -0.001 0.000 0.262 466 M C 1.313 177.358 176.300 -0.426 0.000 1.065 466 M CA 1.751 56.466 55.300 -0.976 0.000 1.114 466 M CB 0.032 31.757 32.600 -1.457 0.000 1.361 466 M HN 0.355 nan 8.290 nan 0.000 0.408 467 D N 0.639 120.883 120.400 -0.260 0.000 2.123 467 D HA -0.244 4.396 4.640 -0.001 0.000 0.196 467 D C 1.899 178.159 176.300 -0.066 0.000 0.992 467 D CA 1.553 55.466 54.000 -0.145 0.000 0.833 467 D CB -1.089 39.651 40.800 -0.101 0.000 0.954 467 D HN 0.449 nan 8.370 nan 0.000 0.455 468 L N 0.704 121.915 121.223 -0.019 0.000 2.093 468 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 468 L C 2.161 179.065 176.870 0.057 0.000 1.085 468 L CA 1.891 56.759 54.840 0.047 0.000 0.755 468 L CB -0.974 41.149 42.059 0.107 0.000 0.904 468 L HN 0.028 nan 8.230 nan 0.000 0.435 469 T N -0.768 113.819 114.554 0.056 0.000 2.867 469 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 469 T C 1.766 176.512 174.700 0.076 0.000 1.057 469 T CA 1.181 63.351 62.100 0.117 0.000 1.136 469 T CB -0.209 68.817 68.868 0.263 0.000 0.874 469 T HN 0.357 nan 8.240 nan 0.000 0.466 470 E N 0.938 121.138 120.200 -0.000 0.000 2.077 470 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 470 E C 2.273 178.900 176.600 0.045 0.000 0.989 470 E CA 0.899 57.301 56.400 0.004 0.000 0.800 470 E CB -0.136 29.526 29.700 -0.064 0.000 0.746 470 E HN 0.326 nan 8.360 nan 0.000 0.452 471 V N 1.102 121.038 119.914 0.036 0.000 2.453 471 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 471 V C 2.517 178.657 176.094 0.077 0.000 1.048 471 V CA 1.146 63.476 62.300 0.050 0.000 1.049 471 V CB -0.375 31.469 31.823 0.036 0.000 0.672 471 V HN 0.197 nan 8.190 nan 0.000 0.457 472 I N 1.288 121.908 120.570 0.083 0.000 2.142 472 I HA -0.249 3.920 4.170 -0.001 0.000 0.240 472 I C 2.789 178.973 176.117 0.111 0.000 1.078 472 I CA 2.170 63.525 61.300 0.092 0.000 1.343 472 I CB -0.751 37.302 38.000 0.089 0.000 1.046 472 I HN 0.497 nan 8.210 nan 0.000 0.405 473 T N -1.501 113.123 114.554 0.118 0.000 2.915 473 T HA -0.053 4.297 4.350 -0.001 0.000 0.269 473 T C 1.945 176.761 174.700 0.195 0.000 1.071 473 T CA 1.019 63.199 62.100 0.134 0.000 1.132 473 T CB -0.969 67.967 68.868 0.114 0.000 0.878 473 T HN 0.440 nan 8.240 nan 0.000 0.479 474 G N 1.203 110.120 108.800 0.194 0.000 2.408 474 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 474 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 474 G C 1.672 176.702 174.900 0.218 0.000 1.150 474 G CA 1.190 46.441 45.100 0.252 0.000 0.776 474 G HN 0.528 nan 8.290 nan 0.000 0.542 475 T N 1.442 116.090 114.554 0.157 0.000 2.777 475 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 475 T C 2.420 177.217 174.700 0.162 0.000 1.040 475 T CA 0.775 62.957 62.100 0.136 0.000 1.141 475 T CB -0.194 68.736 68.868 0.103 0.000 0.868 475 T HN 0.136 nan 8.240 nan 0.000 0.444 476 L N -0.550 120.776 121.223 0.171 0.000 2.046 476 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 476 L C 2.522 179.545 176.870 0.254 0.000 1.077 476 L CA 1.171 56.114 54.840 0.172 0.000 0.747 476 L CB -0.432 41.710 42.059 0.138 0.000 0.896 476 L HN 0.383 nan 8.230 nan 0.000 0.432 477 W N 1.591 122.931 121.300 0.066 0.000 2.358 477 W HA -0.189 4.470 4.660 -0.001 0.000 0.303 477 W C 2.428 178.998 176.519 0.085 0.000 1.208 477 W CA 1.432 58.819 57.345 0.069 0.000 1.274 477 W CB -0.630 28.870 29.460 0.066 0.000 1.138 477 W HN 0.200 nan 8.180 nan 0.000 0.515 478 N N 0.280 119.106 118.700 0.210 0.000 2.084 478 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 478 N C 1.992 177.575 175.510 0.121 0.000 1.030 478 N CA 2.125 55.236 53.050 0.102 0.000 0.849 478 N CB -1.116 37.452 38.487 0.134 0.000 1.012 478 N HN 0.226 nan 8.380 nan 0.000 0.423 479 L N 0.944 122.251 121.223 0.140 0.000 2.083 479 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 479 L C 2.254 179.210 176.870 0.143 0.000 1.083 479 L CA 1.233 56.146 54.840 0.121 0.000 0.752 479 L CB -0.665 41.456 42.059 0.102 0.000 0.899 479 L HN 0.236 nan 8.230 nan 0.000 0.433 480 S N -0.814 114.988 115.700 0.171 0.000 2.500 480 S HA -0.140 4.329 4.470 -0.001 0.000 0.239 480 S C 1.945 176.639 174.600 0.157 0.000 0.989 480 S CA 1.036 59.336 58.200 0.167 0.000 0.951 480 S CB -0.503 62.818 63.200 0.201 0.000 0.759 480 S HN 0.551 nan 8.310 nan 0.000 0.523 481 S N -0.416 115.370 115.700 0.143 0.000 2.527 481 S HA 0.090 4.559 4.470 -0.001 0.000 0.222 481 S C 0.444 175.085 174.600 0.069 0.000 0.985 481 S CA -0.330 57.924 58.200 0.090 0.000 0.921 481 S CB -0.753 62.468 63.200 0.036 0.000 0.772 481 S HN 0.784 nan 8.310 nan 0.000 0.529 482 H N 1.297 120.380 119.070 0.022 0.000 2.668 482 H HA 0.302 4.857 4.556 -0.001 0.000 0.303 482 H C 0.945 176.283 175.328 0.016 0.000 1.074 482 H CA -0.136 55.917 56.048 0.009 0.000 1.406 482 H CB 0.986 30.752 29.762 0.007 0.000 1.442 482 H HN 0.201 nan 8.280 nan 0.000 0.482 483 D N 2.071 122.534 120.400 0.106 0.000 2.149 483 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 483 D C 1.295 177.724 176.300 0.215 0.000 0.990 483 D CA 1.769 55.843 54.000 0.123 0.000 0.839 483 D CB 0.230 41.045 40.800 0.025 0.000 0.948 483 D HN 0.488 nan 8.370 nan 0.000 0.460 484 S N -0.845 115.111 115.700 0.427 0.000 2.603 484 S HA 0.054 4.524 4.470 -0.001 0.000 0.229 484 S C 1.596 176.228 174.600 0.054 0.000 0.972 484 S CA 0.266 58.567 58.200 0.169 0.000 0.935 484 S CB -0.055 63.196 63.200 0.086 0.000 0.769 484 S HN 0.413 nan 8.310 nan 0.000 0.536 485 I N 0.116 120.732 120.570 0.077 0.000 4.057 485 I HA 0.113 4.282 4.170 -0.001 0.000 0.334 485 I C 1.750 177.909 176.117 0.070 0.000 1.308 485 I CA 0.097 61.421 61.300 0.041 0.000 1.125 485 I CB 0.066 38.079 38.000 0.022 0.000 1.034 485 I HN 0.095 nan 8.210 nan 0.000 0.401 486 K N 0.973 121.421 120.400 0.080 0.000 2.009 486 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 486 K C 2.073 178.698 176.600 0.041 0.000 1.049 486 K CA 1.421 57.746 56.287 0.064 0.000 0.929 486 K CB -0.087 32.448 32.500 0.058 0.000 0.714 486 K HN 0.140 nan 8.250 nan 0.000 0.440 487 M N 0.748 120.367 119.600 0.032 0.000 2.229 487 M HA -0.106 4.374 4.480 -0.001 0.000 0.264 487 M C 2.086 178.387 176.300 0.001 0.000 1.063 487 M CA 1.387 56.692 55.300 0.008 0.000 1.114 487 M CB -0.750 31.853 32.600 0.005 0.000 1.387 487 M HN 0.095 nan 8.290 nan 0.000 0.420 488 E N 1.086 121.313 120.200 0.045 0.000 2.086 488 E HA -0.181 4.168 4.350 -0.001 0.000 0.200 488 E C 1.843 178.510 176.600 0.112 0.000 1.012 488 E CA 1.745 58.215 56.400 0.116 0.000 0.812 488 E CB -0.356 29.418 29.700 0.124 0.000 0.743 488 E HN 0.542 nan 8.360 nan 0.000 0.453 489 I N -0.665 119.952 120.570 0.079 0.000 2.286 489 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 489 I C 2.234 178.370 176.117 0.030 0.000 1.104 489 I CA 0.565 61.909 61.300 0.075 0.000 1.397 489 I CB -0.095 37.947 38.000 0.071 0.000 1.072 489 I HN 0.051 nan 8.210 nan 0.000 0.417 490 V N 0.706 120.620 119.914 -0.000 0.000 2.407 490 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 490 V C 1.875 177.931 176.094 -0.064 0.000 1.055 490 V CA 1.959 64.240 62.300 -0.032 0.000 1.049 490 V CB -0.542 31.263 31.823 -0.030 0.000 0.662 490 V HN 0.405 nan 8.190 nan 0.000 0.455 491 D N -1.855 118.467 120.400 -0.129 0.000 2.249 491 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 491 D C 1.939 178.027 176.300 -0.354 0.000 0.962 491 D CA 0.950 54.788 54.000 -0.271 0.000 0.860 491 D CB -0.019 40.514 40.800 -0.444 0.000 0.955 491 D HN 0.515 nan 8.370 nan 0.000 0.505 492 H N -1.116 117.988 119.070 0.056 0.000 2.855 492 H HA 0.419 4.975 4.556 -0.001 0.000 0.259 492 H C 1.284 176.649 175.328 0.062 0.000 0.972 492 H CA 0.542 56.624 56.048 0.058 0.000 1.213 492 H CB 0.878 30.665 29.762 0.041 0.000 1.451 492 H HN 0.064 nan 8.280 nan 0.000 0.484 493 A N 0.835 123.735 122.820 0.133 0.000 2.259 493 A HA 0.089 4.409 4.320 -0.001 0.000 0.213 493 A C 2.078 179.691 177.584 0.049 0.000 1.209 493 A CA -0.057 52.038 52.037 0.097 0.000 0.910 493 A CB 0.061 19.112 19.000 0.085 0.000 0.946 493 A HN 0.153 nan 8.150 nan 0.000 0.497 494 L N 0.393 121.616 121.223 -0.000 0.000 1.997 494 L HA -0.250 4.089 4.340 -0.001 0.000 0.216 494 L C 2.177 178.955 176.870 -0.154 0.000 1.074 494 L CA 2.479 57.251 54.840 -0.114 0.000 0.763 494 L CB -0.974 40.952 42.059 -0.221 0.000 0.890 494 L HN 0.546 nan 8.230 nan 0.000 0.434 495 H N -0.670 118.406 119.070 0.011 0.000 2.389 495 H HA 0.037 4.593 4.556 -0.001 0.000 0.299 495 H C 2.104 177.439 175.328 0.013 0.000 1.081 495 H CA 1.305 57.359 56.048 0.009 0.000 1.345 495 H CB -0.254 29.514 29.762 0.011 0.000 1.393 495 H HN 0.552 nan 8.280 nan 0.000 0.520 496 A N 1.337 124.235 122.820 0.129 0.000 1.898 496 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 496 A C 2.679 180.295 177.584 0.054 0.000 1.181 496 A CA 0.859 52.945 52.037 0.082 0.000 0.620 496 A CB -0.852 18.196 19.000 0.079 0.000 0.819 496 A HN 0.240 nan 8.150 nan 0.000 0.442 497 L N -0.668 120.579 121.223 0.039 0.000 2.042 497 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 497 L C 2.788 179.662 176.870 0.007 0.000 1.076 497 L CA 1.851 56.707 54.840 0.026 0.000 0.749 497 L CB -0.890 41.175 42.059 0.008 0.000 0.893 497 L HN 0.368 nan 8.230 nan 0.000 0.432 498 T N -1.284 113.260 114.554 -0.016 0.000 2.770 498 T HA -0.134 4.215 4.350 -0.001 0.000 0.263 498 T C 1.424 176.119 174.700 -0.009 0.000 1.039 498 T CA 1.320 63.402 62.100 -0.030 0.000 1.142 498 T CB -0.141 68.691 68.868 -0.061 0.000 0.868 498 T HN 0.284 nan 8.240 nan 0.000 0.435 499 D N 0.746 121.155 120.400 0.015 0.000 2.194 499 D HA -0.012 4.627 4.640 -0.001 0.000 0.204 499 D C 2.211 178.494 176.300 -0.028 0.000 0.964 499 D CA 0.726 54.732 54.000 0.010 0.000 0.846 499 D CB -0.040 40.782 40.800 0.037 0.000 0.962 499 D HN 0.324 nan 8.370 nan 0.000 0.490 500 E N -0.097 120.096 120.200 -0.012 0.000 2.340 500 E HA 0.044 4.394 4.350 -0.001 0.000 0.194 500 E C 1.884 178.457 176.600 -0.044 0.000 0.996 500 E CA 0.221 56.605 56.400 -0.026 0.000 0.869 500 E CB 0.779 30.499 29.700 0.033 0.000 0.835 500 E HN 0.164 nan 8.360 nan 0.000 0.493 501 V N 0.530 120.447 119.914 0.004 0.000 3.097 501 V HA 0.004 4.124 4.120 -0.001 0.000 0.223 501 V C 2.076 178.199 176.094 0.049 0.000 1.199 501 V CA 0.024 62.385 62.300 0.102 0.000 1.260 501 V CB -0.061 31.855 31.823 0.155 0.000 1.155 501 V HN 0.041 nan 8.190 nan 0.000 0.509 502 I N 0.601 121.184 120.570 0.021 0.000 2.113 502 I HA -0.210 3.960 4.170 -0.001 0.000 0.238 502 I C 2.397 178.510 176.117 -0.007 0.000 1.070 502 I CA 2.126 63.432 61.300 0.010 0.000 1.332 502 I CB -0.841 37.141 38.000 -0.030 0.000 1.044 502 I HN 0.250 nan 8.210 nan 0.000 0.402 503 I N 0.905 121.462 120.570 -0.022 0.000 2.163 503 I HA -0.191 3.979 4.170 -0.001 0.000 0.240 503 I C -0.287 175.799 176.117 -0.052 0.000 1.081 503 I CA 1.553 62.878 61.300 0.042 0.000 1.353 503 I CB -1.729 36.333 38.000 0.104 0.000 1.054 503 I HN 0.169 nan 8.210 nan 0.000 0.407 504 P HA -0.155 nan 4.420 nan 0.000 0.216 504 P C 1.299 178.331 177.300 -0.447 0.000 1.153 504 P CA 1.687 64.547 63.100 -0.400 0.000 0.848 504 P CB -0.230 31.088 31.700 -0.637 0.000 0.787 505 H N -0.776 118.189 119.070 -0.176 0.000 2.551 505 H HA 0.117 4.673 4.556 -0.001 0.000 0.266 505 H C 2.005 177.313 175.328 -0.033 0.000 0.964 505 H CA 1.272 57.211 56.048 -0.181 0.000 1.180 505 H CB -0.545 29.097 29.762 -0.201 0.000 1.408 505 H HN 0.238 nan 8.280 nan 0.000 0.563 506 S N -0.259 115.497 115.700 0.094 0.000 2.399 506 S HA -0.025 4.445 4.470 -0.001 0.000 0.231 506 S C 2.048 176.778 174.600 0.217 0.000 1.022 506 S CA 1.224 59.526 58.200 0.169 0.000 0.983 506 S CB -0.205 63.085 63.200 0.149 0.000 0.803 506 S HN 0.562 nan 8.310 nan 0.000 0.480 507 G N -0.278 108.548 108.800 0.044 0.000 2.213 507 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.226 507 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.226 507 G C -0.139 174.482 174.900 -0.465 0.000 0.992 507 G CA -0.054 45.046 45.100 -0.000 0.000 0.632 507 G HN 0.683 nan 8.290 nan 0.000 0.511 508 W N 2.092 122.852 121.300 -0.899 0.000 2.137 508 W HA 0.614 5.274 4.660 -0.000 0.000 0.344 508 W C 0.380 176.559 176.519 -0.567 0.000 1.286 508 W CA 0.655 57.293 57.345 -1.179 0.000 1.240 508 W CB 0.465 29.486 29.460 -0.730 0.000 1.141 508 W HN 0.323 nan 8.180 nan 0.000 0.579 521 I N 1.582 122.373 120.570 0.368 0.000 2.710 521 I HA 0.056 4.226 4.170 -0.001 0.000 0.286 521 I C 0.173 176.451 176.117 0.268 0.000 1.181 521 I CA 0.882 62.351 61.300 0.282 0.000 1.430 521 I CB 0.062 38.216 38.000 0.256 0.000 1.367 521 I HN 0.706 nan 8.210 nan 0.000 0.577 522 E N 5.020 125.349 120.200 0.216 0.000 2.439 522 E HA 0.208 4.557 4.350 -0.001 0.000 0.279 522 E C -1.332 175.455 176.600 0.310 0.000 1.077 522 E CA -0.851 55.699 56.400 0.252 0.000 0.849 522 E CB 0.210 30.023 29.700 0.190 0.000 1.408 522 E HN 0.511 nan 8.360 nan 0.000 0.457 523 W N 0.867 122.136 121.300 -0.053 0.000 6.351 523 W HA -0.192 4.468 4.660 -0.001 0.000 0.403 523 W C 1.080 177.562 176.519 -0.061 0.000 1.540 523 W CA 1.151 58.415 57.345 -0.134 0.000 1.055 523 W CB -1.959 27.255 29.460 -0.411 0.000 2.721 523 W HN 0.940 nan 8.180 nan 0.000 1.542 524 E N -0.040 120.259 120.200 0.166 0.000 2.130 524 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 524 E C 2.231 178.878 176.600 0.079 0.000 0.998 524 E CA 1.841 58.309 56.400 0.114 0.000 0.806 524 E CB -0.164 29.590 29.700 0.090 0.000 0.738 524 E HN 0.208 nan 8.360 nan 0.000 0.459 525 S N -0.759 114.974 115.700 0.056 0.000 2.368 525 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 525 S C 1.940 176.571 174.600 0.052 0.000 1.029 525 S CA 1.093 59.319 58.200 0.043 0.000 0.988 525 S CB -0.107 63.096 63.200 0.006 0.000 0.838 525 S HN 0.269 nan 8.310 nan 0.000 0.462 526 V N 2.167 122.118 119.914 0.063 0.000 2.358 526 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 526 V C 2.349 178.495 176.094 0.087 0.000 1.047 526 V CA 1.590 63.950 62.300 0.099 0.000 1.035 526 V CB -0.647 31.289 31.823 0.189 0.000 0.658 526 V HN 0.463 nan 8.190 nan 0.000 0.452 527 L N -0.288 120.995 121.223 0.100 0.000 2.042 527 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 527 L C 2.624 179.469 176.870 -0.042 0.000 1.076 527 L CA 2.038 56.912 54.840 0.057 0.000 0.749 527 L CB -1.004 41.110 42.059 0.090 0.000 0.893 527 L HN 0.374 nan 8.230 nan 0.000 0.432 528 T N -0.599 113.925 114.554 -0.051 0.000 2.708 528 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 528 T C 1.692 176.141 174.700 -0.419 0.000 1.037 528 T CA 1.414 63.418 62.100 -0.160 0.000 1.146 528 T CB -0.251 68.588 68.868 -0.047 0.000 0.865 528 T HN 0.297 nan 8.240 nan 0.000 0.435 529 N N 0.805 119.351 118.700 -0.257 0.000 2.166 529 N HA -0.059 4.680 4.740 -0.001 0.000 0.186 529 N C 2.028 177.289 175.510 -0.415 0.000 1.019 529 N CA 1.284 54.151 53.050 -0.306 0.000 0.856 529 N CB -0.689 37.863 38.487 0.109 0.000 0.993 529 N HN 0.366 nan 8.380 nan 0.000 0.426 530 T N 0.517 114.940 114.554 -0.218 0.000 2.851 530 T HA 0.086 4.435 4.350 -0.001 0.000 0.262 530 T C 1.971 176.541 174.700 -0.217 0.000 1.043 530 T CA 1.072 63.087 62.100 -0.142 0.000 1.140 530 T CB -0.265 68.584 68.868 -0.033 0.000 0.872 530 T HN 0.296 nan 8.240 nan 0.000 0.446 531 A N 1.451 124.125 122.820 -0.244 0.000 1.933 531 A HA 0.131 4.451 4.320 -0.001 0.000 0.218 531 A C 2.578 179.954 177.584 -0.348 0.000 1.175 531 A CA 1.794 53.694 52.037 -0.229 0.000 0.628 531 A CB -1.319 17.580 19.000 -0.169 0.000 0.814 531 A HN 0.500 nan 8.150 nan 0.000 0.444 532 G N -0.996 107.379 108.800 -0.708 0.000 2.418 532 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 532 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 532 G C 1.791 176.320 174.900 -0.618 0.000 1.158 532 G CA 1.291 45.790 45.100 -1.002 0.000 0.771 532 G HN 0.627 nan 8.290 nan 0.000 0.545 533 C N 0.260 119.236 119.300 -0.541 0.000 2.432 533 C HA 0.114 4.574 4.460 -0.001 0.000 0.277 533 C C 2.923 177.892 174.990 -0.036 0.000 1.249 533 C CA 0.973 59.938 59.018 -0.088 0.000 1.725 533 C CB -1.108 26.625 27.740 -0.011 0.000 2.028 533 C HN 0.394 nan 8.230 nan 0.000 0.477 534 L N 0.715 121.887 121.223 -0.085 0.000 2.093 534 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 534 L C 3.010 179.860 176.870 -0.034 0.000 1.085 534 L CA 1.642 56.452 54.840 -0.050 0.000 0.755 534 L CB -0.883 41.136 42.059 -0.066 0.000 0.904 534 L HN 0.432 nan 8.230 nan 0.000 0.435 535 R N 0.711 121.180 120.500 -0.050 0.000 2.080 535 R HA -0.199 4.141 4.340 -0.001 0.000 0.236 535 R C 2.045 178.358 176.300 0.022 0.000 1.137 535 R CA 2.043 58.134 56.100 -0.016 0.000 0.943 535 R CB -0.236 30.052 30.300 -0.020 0.000 0.846 535 R HN 0.349 nan 8.270 nan 0.000 0.431 536 N N 0.613 119.351 118.700 0.062 0.000 2.069 536 N HA -0.158 4.582 4.740 -0.001 0.000 0.191 536 N C 1.783 177.328 175.510 0.057 0.000 1.031 536 N CA 1.832 54.937 53.050 0.092 0.000 0.852 536 N CB -0.430 38.159 38.487 0.170 0.000 1.018 536 N HN 0.361 nan 8.380 nan 0.000 0.423 537 V N -1.170 118.773 119.914 0.049 0.000 3.141 537 V HA 0.061 4.180 4.120 -0.001 0.000 0.265 537 V C 1.423 177.527 176.094 0.016 0.000 1.126 537 V CA 1.577 63.899 62.300 0.037 0.000 1.141 537 V CB -0.672 31.171 31.823 0.033 0.000 0.743 537 V HN 0.319 nan 8.190 nan 0.000 0.492 538 S N 0.285 115.991 115.700 0.009 0.000 2.575 538 S HA 0.129 4.599 4.470 -0.001 0.000 0.237 538 S C 1.623 176.217 174.600 -0.009 0.000 0.975 538 S CA 0.294 58.495 58.200 0.002 0.000 0.960 538 S CB -0.053 63.148 63.200 0.000 0.000 0.822 538 S HN 0.862 nan 8.310 nan 0.000 0.472 539 S N 0.833 116.526 115.700 -0.013 0.000 2.481 539 S HA 0.119 4.589 4.470 -0.001 0.000 0.231 539 S C 0.355 174.912 174.600 -0.072 0.000 0.996 539 S CA -0.053 58.122 58.200 -0.042 0.000 0.942 539 S CB -0.334 62.850 63.200 -0.027 0.000 0.768 539 S HN 0.774 nan 8.310 nan 0.000 0.520 540 E N -0.433 119.743 120.200 -0.041 0.000 2.425 540 E HA 0.637 4.987 4.350 -0.001 0.000 0.272 540 E C -1.284 175.315 176.600 -0.002 0.000 1.061 540 E CA -1.460 54.918 56.400 -0.038 0.000 0.877 540 E CB 0.753 30.431 29.700 -0.037 0.000 1.590 540 E HN 0.111 nan 8.360 nan 0.000 0.462 541 R N 0.364 120.872 120.500 0.012 0.000 1.385 541 R HA -0.127 4.212 4.340 -0.001 0.000 0.414 541 R C 0.606 176.918 176.300 0.021 0.000 1.295 541 R CA 0.560 56.668 56.100 0.015 0.000 0.975 541 R CB -1.228 29.077 30.300 0.007 0.000 3.046 541 R HN 0.908 nan 8.270 nan 0.000 0.499 542 S N 1.203 116.913 115.700 0.018 0.000 2.382 542 S HA -0.228 4.242 4.470 -0.001 0.000 0.228 542 S C 1.522 176.113 174.600 -0.016 0.000 1.027 542 S CA 1.248 59.448 58.200 -0.001 0.000 0.991 542 S CB 0.009 63.190 63.200 -0.031 0.000 0.823 542 S HN 0.723 nan 8.310 nan 0.000 0.469 543 E N 1.644 121.836 120.200 -0.014 0.000 2.085 543 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 543 E C 2.146 178.739 176.600 -0.013 0.000 0.994 543 E CA 1.195 57.586 56.400 -0.016 0.000 0.801 543 E CB -0.473 29.219 29.700 -0.013 0.000 0.743 543 E HN 0.709 nan 8.360 nan 0.000 0.453 544 A N 1.109 123.925 122.820 -0.007 0.000 1.873 544 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 544 A C 2.142 179.723 177.584 -0.006 0.000 1.186 544 A CA 1.362 53.395 52.037 -0.007 0.000 0.616 544 A CB -0.428 18.571 19.000 -0.002 0.000 0.823 544 A HN 0.165 nan 8.150 nan 0.000 0.442 545 R N -0.583 119.919 120.500 0.004 0.000 2.096 545 R HA -0.151 4.189 4.340 -0.001 0.000 0.240 545 R C 2.486 178.782 176.300 -0.006 0.000 1.139 545 R CA 1.905 58.010 56.100 0.009 0.000 0.952 545 R CB -0.327 29.988 30.300 0.025 0.000 0.854 545 R HN 0.488 nan 8.270 nan 0.000 0.436 546 R N 0.599 121.085 120.500 -0.023 0.000 2.081 546 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 546 R C 2.231 178.530 176.300 -0.003 0.000 1.131 546 R CA 1.452 57.531 56.100 -0.034 0.000 0.960 546 R CB -0.108 30.163 30.300 -0.049 0.000 0.856 546 R HN 0.186 nan 8.270 nan 0.000 0.436 547 K N 0.479 120.876 120.400 -0.006 0.000 2.026 547 K HA -0.088 4.232 4.320 -0.001 0.000 0.208 547 K C 2.113 178.701 176.600 -0.020 0.000 1.048 547 K CA 1.157 57.442 56.287 -0.004 0.000 0.929 547 K CB -0.103 32.388 32.500 -0.015 0.000 0.713 547 K HN 0.142 nan 8.250 nan 0.000 0.439 548 L N 0.554 121.761 121.223 -0.027 0.000 2.056 548 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 548 L C 2.442 179.313 176.870 0.001 0.000 1.078 548 L CA 1.330 56.147 54.840 -0.038 0.000 0.749 548 L CB -0.638 41.401 42.059 -0.033 0.000 0.901 548 L HN 0.209 nan 8.230 nan 0.000 0.433 549 R N 0.261 120.788 120.500 0.045 0.000 2.139 549 R HA -0.233 4.107 4.340 -0.001 0.000 0.243 549 R C 2.079 178.498 176.300 0.198 0.000 1.145 549 R CA 1.601 57.779 56.100 0.130 0.000 0.976 549 R CB -0.175 30.206 30.300 0.134 0.000 0.866 549 R HN 0.278 nan 8.270 nan 0.000 0.449 550 E N 0.066 120.358 120.200 0.152 0.000 2.371 550 E HA -0.041 4.308 4.350 -0.001 0.000 0.194 550 E C -0.314 176.337 176.600 0.085 0.000 1.012 550 E CA 0.061 56.565 56.400 0.174 0.000 0.860 550 E CB 0.159 29.945 29.700 0.144 0.000 0.811 550 E HN 0.159 nan 8.360 nan 0.000 0.502 551 C N 2.362 121.677 119.300 0.024 0.000 2.663 551 C HA 0.057 4.517 4.460 -0.001 0.000 0.398 551 C C 0.127 175.107 174.990 -0.015 0.000 1.356 551 C CA -0.931 58.079 59.018 -0.013 0.000 1.629 551 C CB -1.292 26.363 27.740 -0.143 0.000 2.402 551 C HN 0.305 nan 8.230 nan 0.000 0.598 552 D N 3.241 123.659 120.400 0.031 0.000 2.586 552 D HA 0.294 4.934 4.640 -0.001 0.000 0.234 552 D C 1.314 177.596 176.300 -0.031 0.000 1.132 552 D CA 2.088 56.095 54.000 0.011 0.000 0.860 552 D CB 0.459 41.292 40.800 0.056 0.000 1.159 552 D HN 1.065 nan 8.370 nan 0.000 0.490 553 G N 2.897 111.628 108.800 -0.115 0.000 2.267 553 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.257 553 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.257 553 G C 1.019 175.616 174.900 -0.505 0.000 0.998 553 G CA 0.586 45.454 45.100 -0.387 0.000 0.620 553 G HN 0.566 nan 8.290 nan 0.000 0.529 554 L N 1.264 122.325 121.223 -0.270 0.000 1.976 554 L HA 0.125 4.465 4.340 -0.001 0.000 0.209 554 L C 2.917 179.633 176.870 -0.257 0.000 1.071 554 L CA 2.897 57.600 54.840 -0.228 0.000 0.746 554 L CB -0.931 41.044 42.059 -0.139 0.000 0.890 554 L HN 0.286 nan 8.230 nan 0.000 0.432 555 V N 0.370 120.158 119.914 -0.210 0.000 2.343 555 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 555 V C 2.248 178.176 176.094 -0.277 0.000 1.051 555 V CA 1.989 64.186 62.300 -0.172 0.000 1.036 555 V CB -0.995 30.772 31.823 -0.092 0.000 0.654 555 V HN 0.499 nan 8.190 nan 0.000 0.451 556 D N 1.052 121.183 120.400 -0.448 0.000 2.116 556 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 556 D C 2.143 177.988 176.300 -0.759 0.000 0.998 556 D CA 1.761 55.387 54.000 -0.623 0.000 0.836 556 D CB -0.451 39.794 40.800 -0.925 0.000 0.951 556 D HN 0.468 nan 8.370 nan 0.000 0.449 557 A N 0.099 122.354 122.820 -0.940 0.000 1.968 557 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 557 A C 2.201 179.694 177.584 -0.151 0.000 1.169 557 A CA 0.718 52.413 52.037 -0.570 0.000 0.638 557 A CB -0.681 18.049 19.000 -0.450 0.000 0.812 557 A HN 0.178 nan 8.150 nan 0.000 0.446 558 L N -0.587 120.539 121.223 -0.162 0.000 2.017 558 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 558 L C 2.456 179.307 176.870 -0.031 0.000 1.073 558 L CA 1.348 56.151 54.840 -0.063 0.000 0.745 558 L CB -0.568 41.453 42.059 -0.063 0.000 0.894 558 L HN 0.345 nan 8.230 nan 0.000 0.432 559 I N -0.865 119.668 120.570 -0.061 0.000 2.179 559 I HA -0.343 3.827 4.170 -0.001 0.000 0.242 559 I C 2.494 178.611 176.117 -0.001 0.000 1.088 559 I CA 1.534 62.804 61.300 -0.051 0.000 1.357 559 I CB -0.316 37.639 38.000 -0.073 0.000 1.051 559 I HN 0.137 nan 8.210 nan 0.000 0.409 560 F N 1.517 121.415 119.950 -0.087 0.000 2.126 560 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 560 F C 2.283 178.093 175.800 0.016 0.000 1.096 560 F CA 1.696 59.699 58.000 0.005 0.000 1.255 560 F CB -0.147 38.915 39.000 0.104 0.000 0.997 560 F HN -0.091 nan 8.300 nan 0.000 0.479 561 I N -0.714 119.969 120.570 0.188 0.000 2.179 561 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 561 I C 2.232 178.329 176.117 -0.033 0.000 1.088 561 I CA 1.156 62.517 61.300 0.102 0.000 1.357 561 I CB -0.526 37.541 38.000 0.110 0.000 1.051 561 I HN -0.018 nan 8.210 nan 0.000 0.409 562 V N 0.306 120.196 119.914 -0.040 0.000 2.407 562 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 562 V C 2.396 178.427 176.094 -0.104 0.000 1.055 562 V CA 1.918 64.185 62.300 -0.054 0.000 1.049 562 V CB -0.620 31.178 31.823 -0.042 0.000 0.662 562 V HN 0.441 nan 8.190 nan 0.000 0.455 563 Q N 0.554 120.254 119.800 -0.166 0.000 2.123 563 Q HA -0.054 4.285 4.340 -0.001 0.000 0.199 563 Q C 2.104 177.958 176.000 -0.242 0.000 0.966 563 Q CA 1.898 57.581 55.803 -0.201 0.000 0.845 563 Q CB -0.546 28.059 28.738 -0.222 0.000 0.907 563 Q HN 0.571 nan 8.270 nan 0.000 0.439 564 A N 0.633 123.244 122.820 -0.349 0.000 1.883 564 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 564 A C 1.984 179.494 177.584 -0.123 0.000 1.186 564 A CA 1.731 53.599 52.037 -0.281 0.000 0.624 564 A CB -0.633 18.207 19.000 -0.266 0.000 0.822 564 A HN 0.396 nan 8.150 nan 0.000 0.444 565 E N -0.030 120.120 120.200 -0.082 0.000 2.051 565 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 565 E C 1.982 178.558 176.600 -0.039 0.000 0.991 565 E CA 1.139 57.518 56.400 -0.036 0.000 0.799 565 E CB -0.489 29.203 29.700 -0.014 0.000 0.748 565 E HN 0.730 nan 8.360 nan 0.000 0.449 566 I N 0.708 121.247 120.570 -0.053 0.000 2.335 566 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 566 I C 2.320 178.410 176.117 -0.045 0.000 1.129 566 I CA 1.314 62.588 61.300 -0.044 0.000 1.402 566 I CB -0.392 37.577 38.000 -0.051 0.000 1.069 566 I HN 0.101 nan 8.210 nan 0.000 0.424 567 G N -0.430 108.332 108.800 -0.064 0.000 2.534 567 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 567 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 567 G C 1.408 176.285 174.900 -0.039 0.000 1.128 567 G CA 0.165 45.231 45.100 -0.057 0.000 0.784 567 G HN 0.272 nan 8.290 nan 0.000 0.542 568 Q N 0.206 119.987 119.800 -0.033 0.000 2.246 568 Q HA 0.128 4.468 4.340 -0.001 0.000 0.202 568 Q C 0.410 176.403 176.000 -0.011 0.000 0.883 568 Q CA -0.067 55.725 55.803 -0.018 0.000 0.952 568 Q CB 0.384 29.116 28.738 -0.009 0.000 1.078 568 Q HN 0.281 nan 8.270 nan 0.000 0.493 569 K N 1.242 121.633 120.400 -0.014 0.000 3.117 569 K HA -0.184 4.136 4.320 -0.001 0.000 0.269 569 K C -0.512 176.087 176.600 -0.001 0.000 1.098 569 K CA 0.933 57.216 56.287 -0.007 0.000 0.785 569 K CB -1.673 30.825 32.500 -0.004 0.000 1.242 569 K HN 0.377 nan 8.250 nan 0.000 0.491 570 D N -0.319 120.079 120.400 -0.003 0.000 2.453 570 D HA 0.344 4.983 4.640 -0.001 0.000 0.238 570 D C -0.155 176.147 176.300 0.004 0.000 1.088 570 D CA -0.513 53.489 54.000 0.004 0.000 0.854 570 D CB 0.948 41.754 40.800 0.009 0.000 1.076 570 D HN -0.047 nan 8.370 nan 0.000 0.533 571 S N 2.651 118.356 115.700 0.008 0.000 2.730 571 S HA 0.160 4.630 4.470 -0.001 0.000 0.244 571 S C 0.154 174.764 174.600 0.017 0.000 1.022 571 S CA -0.432 57.775 58.200 0.011 0.000 1.014 571 S CB 0.438 63.644 63.200 0.010 0.000 0.963 571 S HN 0.528 nan 8.310 nan 0.000 0.540 572 D N 1.296 121.707 120.400 0.018 0.000 2.514 572 D HA 0.094 4.734 4.640 -0.001 0.000 0.225 572 D C 0.595 176.911 176.300 0.026 0.000 1.159 572 D CA 0.199 54.211 54.000 0.020 0.000 0.823 572 D CB 0.819 41.630 40.800 0.019 0.000 1.097 572 D HN 0.410 nan 8.370 nan 0.000 0.519 573 S N 0.582 116.299 115.700 0.027 0.000 2.584 573 S HA 0.079 4.548 4.470 -0.001 0.000 0.270 573 S C 1.230 175.855 174.600 0.042 0.000 1.346 573 S CA -0.264 57.957 58.200 0.035 0.000 1.018 573 S CB 2.403 65.623 63.200 0.033 0.000 0.899 573 S HN -0.182 nan 8.310 nan 0.000 0.542 574 K N 0.329 120.764 120.400 0.058 0.000 2.147 574 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 574 K C 1.746 178.370 176.600 0.040 0.000 1.049 574 K CA 1.159 57.493 56.287 0.078 0.000 0.936 574 K CB -0.725 31.856 32.500 0.134 0.000 0.722 574 K HN 0.611 nan 8.250 nan 0.000 0.446 575 L N -0.078 121.160 121.223 0.026 0.000 2.017 575 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 575 L C 1.909 178.780 176.870 0.001 0.000 1.073 575 L CA 1.592 56.432 54.840 0.000 0.000 0.745 575 L CB -0.700 41.369 42.059 0.018 0.000 0.894 575 L HN 0.033 nan 8.230 nan 0.000 0.432 576 V N -0.078 119.846 119.914 0.016 0.000 2.343 576 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 576 V C 2.602 178.711 176.094 0.025 0.000 1.051 576 V CA 1.999 64.311 62.300 0.019 0.000 1.036 576 V CB -0.664 31.172 31.823 0.021 0.000 0.654 576 V HN 0.632 nan 8.190 nan 0.000 0.451 577 E N 0.369 120.585 120.200 0.028 0.000 2.049 577 E HA -0.290 4.060 4.350 -0.001 0.000 0.198 577 E C 2.082 178.697 176.600 0.024 0.000 1.007 577 E CA 1.881 58.301 56.400 0.033 0.000 0.809 577 E CB -0.123 29.605 29.700 0.047 0.000 0.749 577 E HN 0.591 nan 8.360 nan 0.000 0.450 578 N N 0.245 118.945 118.700 -0.000 0.000 2.120 578 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 578 N C 1.933 177.421 175.510 -0.036 0.000 1.024 578 N CA 1.378 54.402 53.050 -0.042 0.000 0.852 578 N CB -0.782 37.612 38.487 -0.155 0.000 1.003 578 N HN 0.290 nan 8.380 nan 0.000 0.424 579 C N -0.099 119.187 119.300 -0.023 0.000 2.432 579 C HA 0.005 4.464 4.460 -0.001 0.000 0.277 579 C C 2.834 177.845 174.990 0.036 0.000 1.249 579 C CA 0.297 59.312 59.018 -0.004 0.000 1.725 579 C CB -0.898 26.843 27.740 0.002 0.000 2.028 579 C HN 0.217 nan 8.230 nan 0.000 0.477 580 V N -0.199 119.750 119.914 0.058 0.000 2.427 580 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 580 V C 2.469 178.602 176.094 0.064 0.000 1.051 580 V CA 2.020 64.385 62.300 0.109 0.000 1.048 580 V CB -0.807 31.092 31.823 0.126 0.000 0.666 580 V HN 0.679 nan 8.190 nan 0.000 0.456 581 C N -0.371 118.947 119.300 0.031 0.000 2.429 581 C HA -0.128 4.331 4.460 -0.001 0.000 0.277 581 C C 2.658 177.655 174.990 0.012 0.000 1.262 581 C CA 1.109 60.134 59.018 0.012 0.000 1.733 581 C CB -0.999 26.750 27.740 0.015 0.000 2.010 581 C HN 0.613 nan 8.230 nan 0.000 0.483 582 L N 0.642 121.872 121.223 0.012 0.000 2.046 582 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 582 L C 2.256 179.146 176.870 0.035 0.000 1.077 582 L CA 1.829 56.674 54.840 0.008 0.000 0.747 582 L CB -0.828 41.223 42.059 -0.014 0.000 0.896 582 L HN 0.302 nan 8.230 nan 0.000 0.432 583 L N -0.574 120.688 121.223 0.065 0.000 2.083 583 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 583 L C 2.800 179.730 176.870 0.101 0.000 1.083 583 L CA 1.576 56.487 54.840 0.117 0.000 0.752 583 L CB -0.572 41.618 42.059 0.219 0.000 0.899 583 L HN 0.364 nan 8.230 nan 0.000 0.433 584 R N 0.478 121.001 120.500 0.038 0.000 2.083 584 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 584 R C 2.079 178.402 176.300 0.039 0.000 1.137 584 R CA 2.093 58.185 56.100 -0.013 0.000 0.951 584 R CB -0.197 30.071 30.300 -0.053 0.000 0.851 584 R HN 0.345 nan 8.270 nan 0.000 0.434 585 N N 0.750 119.468 118.700 0.030 0.000 2.120 585 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 585 N C 1.788 177.355 175.510 0.095 0.000 1.024 585 N CA 1.461 54.533 53.050 0.036 0.000 0.852 585 N CB -0.265 38.228 38.487 0.009 0.000 1.003 585 N HN 0.302 nan 8.380 nan 0.000 0.424 586 L N 0.057 121.330 121.223 0.084 0.000 2.376 586 L HA 0.026 4.365 4.340 -0.001 0.000 0.219 586 L C 1.661 178.607 176.870 0.126 0.000 1.133 586 L CA 0.583 55.480 54.840 0.094 0.000 0.816 586 L CB -0.197 41.911 42.059 0.082 0.000 0.933 586 L HN 0.064 nan 8.230 nan 0.000 0.449 587 S N -1.641 114.148 115.700 0.148 0.000 2.496 587 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 587 S C 0.659 175.355 174.600 0.161 0.000 0.996 587 S CA -0.180 58.123 58.200 0.172 0.000 0.927 587 S CB -0.213 63.084 63.200 0.163 0.000 0.774 587 S HN 0.324 nan 8.310 nan 0.000 0.524 588 Y N 3.294 123.609 120.300 0.024 0.000 2.677 588 Y HA -0.008 4.541 4.550 -0.001 0.000 0.335 588 Y C 0.831 176.714 175.900 -0.029 0.000 1.162 588 Y CA 0.239 58.342 58.100 0.005 0.000 1.483 588 Y CB -0.295 38.158 38.460 -0.013 0.000 1.209 588 Y HN 0.219 nan 8.280 nan 0.000 0.528 589 Q N 2.398 121.918 119.800 -0.467 0.000 2.468 589 Q HA -0.302 4.037 4.340 -0.001 0.000 0.256 589 Q C 1.191 176.908 176.000 -0.471 0.000 0.984 589 Q CA 0.722 56.187 55.803 -0.563 0.000 1.110 589 Q CB -1.597 26.692 28.738 -0.749 0.000 1.527 589 Q HN 0.772 nan 8.270 nan 0.000 0.535 590 V N 1.004 120.773 119.914 -0.240 0.000 2.568 590 V HA -0.290 3.830 4.120 -0.001 0.000 0.253 590 V C 2.305 178.072 176.094 -0.544 0.000 1.072 590 V CA 2.514 64.670 62.300 -0.240 0.000 1.084 590 V CB -0.385 31.452 31.823 0.024 0.000 0.676 590 V HN 0.720 nan 8.190 nan 0.000 0.469 591 H N 0.138 118.683 119.070 -0.875 0.000 2.457 591 H HA -0.074 4.482 4.556 -0.001 0.000 0.294 591 H C 2.109 176.954 175.328 -0.804 0.000 1.064 591 H CA 1.571 56.738 56.048 -1.468 0.000 1.330 591 H CB -0.312 28.240 29.762 -2.016 0.000 1.395 591 H HN 0.445 nan 8.280 nan 0.000 0.541 592 R N 0.262 120.112 120.500 -1.084 0.000 2.237 592 R HA 0.116 4.456 4.340 -0.001 0.000 0.195 592 R C 1.424 177.457 176.300 -0.445 0.000 0.956 592 R CA 0.529 56.222 56.100 -0.677 0.000 1.029 592 R CB 0.510 30.414 30.300 -0.660 0.000 0.972 592 R HN 0.429 nan 8.270 nan 0.000 0.493 593 E N 0.577 120.516 120.200 -0.435 0.000 2.476 593 E HA 0.134 4.484 4.350 -0.001 0.000 0.199 593 E C 0.292 176.709 176.600 -0.305 0.000 1.021 593 E CA -0.219 55.997 56.400 -0.306 0.000 0.907 593 E CB 0.707 30.252 29.700 -0.258 0.000 0.974 593 E HN 0.180 nan 8.360 nan 0.000 0.489 594 I N 2.828 123.183 120.570 -0.359 0.000 2.588 594 I HA 0.085 4.255 4.170 -0.001 0.000 0.283 594 I C -2.339 173.587 176.117 -0.318 0.000 1.119 594 I CA -2.284 58.749 61.300 -0.445 0.000 1.419 594 I CB 0.812 38.608 38.000 -0.339 0.000 1.394 594 I HN -0.233 nan 8.210 nan 0.000 0.562 595 P HA -0.080 nan 4.420 nan 0.000 0.263 595 P C -1.032 176.248 177.300 -0.033 0.000 1.175 595 P CA 0.433 63.466 63.100 -0.113 0.000 0.761 595 P CB 0.187 31.888 31.700 0.001 0.000 0.794 596 Q N 0.152 119.941 119.800 -0.019 0.000 2.431 596 Q HA -0.235 4.105 4.340 -0.001 0.000 0.344 596 Q C -0.148 175.853 176.000 0.000 0.000 1.384 596 Q CA 0.307 56.113 55.803 0.004 0.000 0.984 596 Q CB -1.915 26.850 28.738 0.045 0.000 1.204 596 Q HN 0.622 nan 8.270 nan 0.000 0.392 597 A N 1.920 124.706 122.820 -0.056 0.000 2.532 597 A HA 0.044 4.363 4.320 -0.001 0.000 0.269 597 A C 1.210 178.791 177.584 -0.005 0.000 1.079 597 A CA 1.302 53.300 52.037 -0.067 0.000 0.800 597 A CB -0.155 18.756 19.000 -0.150 0.000 1.000 597 A HN 0.692 nan 8.150 nan 0.000 0.522 598 E N 2.002 122.235 120.200 0.055 0.000 2.655 598 E HA 0.060 4.410 4.350 -0.001 0.000 0.212 598 E C 0.396 177.059 176.600 0.106 0.000 0.927 598 E CA -0.523 55.917 56.400 0.067 0.000 1.406 598 E CB 0.060 29.801 29.700 0.069 0.000 1.385 598 E HN 0.701 nan 8.360 nan 0.000 0.748 646 P HA 0.666 nan 4.420 nan 0.000 0.274 646 P C -0.197 177.092 177.300 -0.018 0.000 1.246 646 P CA -0.588 62.512 63.100 -0.001 0.000 0.795 646 P CB 0.420 32.117 31.700 -0.004 0.000 1.006 647 A N 1.872 124.667 122.820 -0.041 0.000 2.462 647 A HA 0.522 4.842 4.320 -0.001 0.000 0.243 647 A C 0.499 178.023 177.584 -0.100 0.000 1.076 647 A CA -0.185 51.796 52.037 -0.094 0.000 0.773 647 A CB -0.077 18.827 19.000 -0.160 0.000 1.010 647 A HN 0.748 nan 8.150 nan 0.000 0.493 648 R N 1.117 121.532 120.500 -0.142 0.000 2.734 648 R HA 0.730 5.069 4.340 -0.001 0.000 0.271 648 R C 0.480 176.632 176.300 -0.248 0.000 1.021 648 R CA -0.359 55.656 56.100 -0.142 0.000 0.893 648 R CB 0.255 30.500 30.300 -0.092 0.000 1.244 648 R HN 2.159 nan 8.270 nan 0.000 0.464 649 G N 0.961 109.628 108.800 -0.223 0.000 2.596 649 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.295 649 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.295 649 G C 0.471 175.212 174.900 -0.266 0.000 1.240 649 G CA 0.876 45.801 45.100 -0.292 0.000 0.985 649 G HN 1.050 nan 8.290 nan 0.000 0.555 650 Y N 0.155 120.433 120.300 -0.037 0.000 2.556 650 Y HA 0.202 4.752 4.550 -0.000 0.000 0.290 650 Y C 2.420 178.276 175.900 -0.073 0.000 1.149 650 Y CA 1.683 59.777 58.100 -0.010 0.000 1.329 650 Y CB -0.881 37.614 38.460 0.058 0.000 0.975 650 Y HN 0.649 nan 8.280 nan 0.000 0.561 651 E N 0.976 121.109 120.200 -0.112 0.000 2.153 651 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 651 E C 1.887 178.005 176.600 -0.803 0.000 0.988 651 E CA 1.220 57.329 56.400 -0.486 0.000 0.811 651 E CB -0.300 29.204 29.700 -0.326 0.000 0.746 651 E HN 0.553 nan 8.360 nan 0.000 0.466 652 L N 0.649 121.638 121.223 -0.390 0.000 2.261 652 L HA -0.193 4.147 4.340 -0.001 0.000 0.216 652 L C 2.149 178.877 176.870 -0.236 0.000 1.114 652 L CA 0.634 55.299 54.840 -0.292 0.000 0.777 652 L CB -0.395 41.562 42.059 -0.170 0.000 0.910 652 L HN 0.193 nan 8.230 nan 0.000 0.440 653 L N -0.612 120.517 121.223 -0.158 0.000 2.265 653 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 653 L C 1.434 178.418 176.870 0.189 0.000 1.117 653 L CA 1.057 55.950 54.840 0.088 0.000 0.782 653 L CB -0.243 41.971 42.059 0.257 0.000 0.914 653 L HN 0.401 nan 8.230 nan 0.000 0.441 654 F N -3.108 116.906 119.950 0.107 0.000 2.791 654 F HA 0.414 4.940 4.527 -0.001 0.000 0.316 654 F C 0.482 176.285 175.800 0.005 0.000 1.134 654 F CA -0.971 57.082 58.000 0.088 0.000 1.222 654 F CB -0.434 38.628 39.000 0.104 0.000 1.034 654 F HN -0.186 nan 8.300 nan 0.000 0.516 655 Q N 1.584 121.290 119.800 -0.157 0.000 2.256 655 Q HA 0.293 4.633 4.340 -0.001 0.000 0.232 655 Q C -1.700 174.302 176.000 0.003 0.000 0.965 655 Q CA -1.858 53.898 55.803 -0.079 0.000 0.908 655 Q CB 0.876 29.524 28.738 -0.149 0.000 1.209 655 Q HN -0.009 nan 8.270 nan 0.000 0.489 656 P HA -0.190 nan 4.420 nan 0.000 0.215 656 P C 1.082 178.369 177.300 -0.021 0.000 1.153 656 P CA 1.331 64.441 63.100 0.016 0.000 0.853 656 P CB 0.374 32.078 31.700 0.005 0.000 0.788 657 E N -0.140 120.033 120.200 -0.045 0.000 2.058 657 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 657 E C 1.935 178.456 176.600 -0.131 0.000 0.997 657 E CA 1.126 57.482 56.400 -0.072 0.000 0.801 657 E CB -1.315 28.346 29.700 -0.065 0.000 0.746 657 E HN -0.029 nan 8.360 nan 0.000 0.450 658 V N -0.579 119.237 119.914 -0.163 0.000 2.548 658 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 658 V C 2.141 177.945 176.094 -0.485 0.000 1.055 658 V CA 1.432 63.525 62.300 -0.345 0.000 1.065 658 V CB -0.057 31.596 31.823 -0.284 0.000 0.681 658 V HN 0.243 nan 8.190 nan 0.000 0.462 659 V N 0.430 120.263 119.914 -0.134 0.000 2.295 659 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 659 V C 2.601 178.695 176.094 0.001 0.000 1.049 659 V CA 2.525 64.859 62.300 0.056 0.000 1.024 659 V CB -0.863 31.031 31.823 0.117 0.000 0.648 659 V HN 0.506 nan 8.190 nan 0.000 0.447 660 R N -0.327 120.144 120.500 -0.047 0.000 2.105 660 R HA -0.103 4.237 4.340 -0.001 0.000 0.239 660 R C 2.249 178.507 176.300 -0.070 0.000 1.135 660 R CA 1.623 57.699 56.100 -0.040 0.000 0.967 660 R CB -0.451 29.823 30.300 -0.042 0.000 0.861 660 R HN 0.447 nan 8.270 nan 0.000 0.442 661 I N -0.262 120.208 120.570 -0.166 0.000 2.179 661 I HA -0.329 3.841 4.170 -0.001 0.000 0.242 661 I C 1.851 177.907 176.117 -0.101 0.000 1.088 661 I CA 1.592 62.781 61.300 -0.184 0.000 1.357 661 I CB -0.386 37.428 38.000 -0.309 0.000 1.051 661 I HN 0.198 nan 8.210 nan 0.000 0.409 662 Y N 0.206 120.511 120.300 0.009 0.000 2.097 662 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 662 Y C 2.628 178.533 175.900 0.008 0.000 1.152 662 Y CA 0.703 58.811 58.100 0.013 0.000 1.136 662 Y CB -0.255 38.219 38.460 0.024 0.000 0.975 662 Y HN 0.067 nan 8.280 nan 0.000 0.498 663 I N 0.134 120.799 120.570 0.157 0.000 2.163 663 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 663 I C 2.685 178.833 176.117 0.052 0.000 1.085 663 I CA 2.071 63.423 61.300 0.087 0.000 1.347 663 I CB -1.529 36.503 38.000 0.054 0.000 1.044 663 I HN 0.301 nan 8.210 nan 0.000 0.408 664 S N 0.955 116.673 115.700 0.029 0.000 2.399 664 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 664 S C 2.118 176.733 174.600 0.025 0.000 1.022 664 S CA 0.857 59.066 58.200 0.014 0.000 0.983 664 S CB -0.777 62.418 63.200 -0.008 0.000 0.803 664 S HN 0.440 nan 8.310 nan 0.000 0.480 665 L N 0.816 122.065 121.223 0.044 0.000 2.046 665 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 665 L C 2.613 179.512 176.870 0.050 0.000 1.077 665 L CA 1.133 56.004 54.840 0.052 0.000 0.747 665 L CB -0.646 41.464 42.059 0.085 0.000 0.896 665 L HN 0.332 nan 8.230 nan 0.000 0.432 666 L N -0.312 120.946 121.223 0.059 0.000 2.187 666 L HA -0.243 4.096 4.340 -0.001 0.000 0.213 666 L C 2.325 179.215 176.870 0.033 0.000 1.100 666 L CA 1.467 56.333 54.840 0.044 0.000 0.765 666 L CB -0.428 41.657 42.059 0.045 0.000 0.904 666 L HN 0.317 nan 8.230 nan 0.000 0.437 667 K N -1.187 119.231 120.400 0.029 0.000 2.308 667 K HA -0.000 4.320 4.320 -0.001 0.000 0.197 667 K C 1.803 178.415 176.600 0.021 0.000 1.049 667 K CA 0.310 56.611 56.287 0.023 0.000 0.991 667 K CB 0.339 32.849 32.500 0.018 0.000 0.836 667 K HN 0.100 nan 8.250 nan 0.000 0.500 668 E N 0.500 120.713 120.200 0.020 0.000 2.244 668 E HA 0.061 4.411 4.350 -0.001 0.000 0.196 668 E C 0.476 177.087 176.600 0.019 0.000 0.939 668 E CA 0.228 56.638 56.400 0.017 0.000 0.884 668 E CB 0.226 29.933 29.700 0.011 0.000 0.850 668 E HN -0.042 nan 8.360 nan 0.000 0.481 669 S N 0.756 116.470 115.700 0.022 0.000 2.564 669 S HA 0.060 4.529 4.470 -0.001 0.000 0.278 669 S C 0.869 175.482 174.600 0.021 0.000 1.333 669 S CA -0.111 58.102 58.200 0.021 0.000 1.048 669 S CB 0.800 64.013 63.200 0.023 0.000 0.900 669 S HN -0.114 nan 8.310 nan 0.000 0.505 670 K N 2.073 122.485 120.400 0.018 0.000 2.358 670 K HA 0.216 4.535 4.320 -0.001 0.000 0.200 670 K C 0.160 176.762 176.600 0.003 0.000 1.030 670 K CA 0.012 56.312 56.287 0.021 0.000 1.097 670 K CB 0.638 33.155 32.500 0.028 0.000 0.862 670 K HN 0.756 nan 8.250 nan 0.000 0.534 671 T N 2.830 117.379 114.554 -0.009 0.000 2.743 671 T HA 0.176 4.526 4.350 -0.001 0.000 0.293 671 T C -2.041 172.617 174.700 -0.070 0.000 0.945 671 T CA -1.561 60.517 62.100 -0.037 0.000 1.030 671 T CB 1.513 70.373 68.868 -0.013 0.000 0.912 671 T HN -0.039 nan 8.240 nan 0.000 0.483 672 P HA -0.126 nan 4.420 nan 0.000 0.216 672 P C 1.452 178.695 177.300 -0.094 0.000 1.153 672 P CA 0.795 63.784 63.100 -0.185 0.000 0.858 672 P CB 0.102 31.535 31.700 -0.446 0.000 0.789 673 A N -1.199 121.577 122.820 -0.073 0.000 2.015 673 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 673 A C 2.165 179.741 177.584 -0.015 0.000 1.163 673 A CA 1.175 53.191 52.037 -0.033 0.000 0.646 673 A CB -1.431 17.563 19.000 -0.010 0.000 0.806 673 A HN 0.147 nan 8.150 nan 0.000 0.448 674 I N -0.779 119.785 120.570 -0.009 0.000 2.480 674 I HA -0.144 4.026 4.170 -0.001 0.000 0.251 674 I C 2.201 178.324 176.117 0.010 0.000 1.124 674 I CA 0.615 61.921 61.300 0.010 0.000 1.444 674 I CB -0.175 37.837 38.000 0.020 0.000 1.098 674 I HN 0.275 nan 8.210 nan 0.000 0.428 675 L N 0.446 121.668 121.223 -0.002 0.000 2.027 675 L HA -0.199 4.141 4.340 -0.001 0.000 0.206 675 L C 2.621 179.484 176.870 -0.011 0.000 1.074 675 L CA 1.440 56.281 54.840 0.002 0.000 0.745 675 L CB -0.592 41.468 42.059 0.001 0.000 0.898 675 L HN 0.277 nan 8.230 nan 0.000 0.433 676 E N 0.612 120.798 120.200 -0.023 0.000 2.058 676 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 676 E C 2.192 178.767 176.600 -0.041 0.000 0.997 676 E CA 1.388 57.769 56.400 -0.032 0.000 0.801 676 E CB -0.012 29.667 29.700 -0.035 0.000 0.746 676 E HN 0.444 nan 8.360 nan 0.000 0.450 677 A N 0.475 123.274 122.820 -0.035 0.000 1.933 677 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 677 A C 2.357 179.880 177.584 -0.101 0.000 1.175 677 A CA 1.769 53.776 52.037 -0.050 0.000 0.628 677 A CB -0.458 18.530 19.000 -0.019 0.000 0.814 677 A HN 0.309 nan 8.150 nan 0.000 0.444 678 S N 0.088 115.749 115.700 -0.065 0.000 2.383 678 S HA 0.017 4.486 4.470 -0.001 0.000 0.227 678 S C 2.271 176.771 174.600 -0.167 0.000 1.026 678 S CA 1.060 59.196 58.200 -0.107 0.000 0.981 678 S CB -0.426 62.818 63.200 0.074 0.000 0.818 678 S HN 0.783 nan 8.310 nan 0.000 0.472 679 A N 1.668 124.439 122.820 -0.081 0.000 1.930 679 A HA 0.132 4.451 4.320 -0.001 0.000 0.217 679 A C 2.325 179.855 177.584 -0.090 0.000 1.175 679 A CA 1.590 53.589 52.037 -0.062 0.000 0.627 679 A CB -1.381 17.601 19.000 -0.031 0.000 0.815 679 A HN 0.508 nan 8.150 nan 0.000 0.443 680 G N -0.429 108.311 108.800 -0.100 0.000 2.418 680 G HA2 0.008 3.967 3.960 -0.001 0.000 0.217 680 G HA3 0.008 3.967 3.960 -0.001 0.000 0.217 680 G C 1.736 176.564 174.900 -0.121 0.000 1.158 680 G CA 1.414 46.463 45.100 -0.085 0.000 0.771 680 G HN 0.769 nan 8.290 nan 0.000 0.545 681 A N 0.675 123.335 122.820 -0.267 0.000 1.902 681 A HA 0.071 4.390 4.320 -0.001 0.000 0.217 681 A C 2.396 179.820 177.584 -0.268 0.000 1.181 681 A CA 1.216 53.032 52.037 -0.369 0.000 0.623 681 A CB -0.358 18.096 19.000 -0.909 0.000 0.818 681 A HN 0.367 nan 8.150 nan 0.000 0.443 682 I N -0.518 119.888 120.570 -0.273 0.000 2.163 682 I HA -0.343 3.827 4.170 -0.001 0.000 0.243 682 I C 2.827 178.944 176.117 -0.000 0.000 1.085 682 I CA 1.938 63.201 61.300 -0.062 0.000 1.347 682 I CB -0.307 37.683 38.000 -0.017 0.000 1.044 682 I HN 0.563 nan 8.210 nan 0.000 0.408 683 Q N 1.195 120.985 119.800 -0.016 0.000 2.061 683 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 683 Q C 1.874 177.902 176.000 0.046 0.000 0.984 683 Q CA 2.236 58.049 55.803 0.016 0.000 0.846 683 Q CB -0.165 28.579 28.738 0.010 0.000 0.902 683 Q HN 0.584 nan 8.270 nan 0.000 0.421 684 N N -0.201 118.535 118.700 0.061 0.000 2.120 684 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 684 N C 1.825 177.409 175.510 0.123 0.000 1.024 684 N CA 1.063 54.179 53.050 0.110 0.000 0.852 684 N CB -0.049 38.529 38.487 0.151 0.000 1.003 684 N HN 0.246 nan 8.380 nan 0.000 0.424 685 L N 0.138 121.449 121.223 0.147 0.000 2.275 685 L HA -0.090 4.249 4.340 -0.001 0.000 0.215 685 L C 1.733 178.732 176.870 0.215 0.000 1.119 685 L CA 0.521 55.507 54.840 0.244 0.000 0.790 685 L CB -0.132 42.082 42.059 0.258 0.000 0.919 685 L HN 0.373 nan 8.230 nan 0.000 0.443 686 C N -0.721 118.650 119.300 0.119 0.000 2.594 686 C HA 0.192 4.652 4.460 -0.001 0.000 0.265 686 C C 2.863 177.871 174.990 0.030 0.000 1.351 686 C CA 0.205 59.270 59.018 0.078 0.000 1.744 686 C CB -0.682 27.089 27.740 0.051 0.000 1.890 686 C HN 0.546 nan 8.230 nan 0.000 0.551 687 A N 0.778 123.593 122.820 -0.008 0.000 2.015 687 A HA 0.305 4.625 4.320 -0.001 0.000 0.219 687 A C 1.368 178.809 177.584 -0.238 0.000 1.163 687 A CA 1.521 53.505 52.037 -0.087 0.000 0.646 687 A CB -0.505 18.458 19.000 -0.063 0.000 0.806 687 A HN 0.547 nan 8.150 nan 0.000 0.448 688 G N -1.880 106.665 108.800 -0.426 0.000 2.410 688 G HA2 0.506 4.466 3.960 -0.001 0.000 0.330 688 G HA3 0.506 4.466 3.960 -0.001 0.000 0.330 688 G C -0.089 174.746 174.900 -0.109 0.000 1.142 688 G CA -0.043 44.584 45.100 -0.789 0.000 0.902 688 G HN 0.703 nan 8.290 nan 0.000 0.491 689 R N 1.230 121.681 120.500 -0.080 0.000 2.248 689 R HA 0.587 4.926 4.340 -0.001 0.000 0.337 689 R C -0.353 176.078 176.300 0.218 0.000 1.085 689 R CA -0.401 55.733 56.100 0.057 0.000 0.934 689 R CB -0.567 29.740 30.300 0.012 0.000 1.034 689 R HN 1.289 nan 8.270 nan 0.000 0.465 690 W N -0.042 121.157 121.300 -0.169 0.000 3.189 690 W HA 0.223 4.883 4.660 -0.000 0.000 0.314 690 W C 0.308 176.663 176.519 -0.272 0.000 1.204 690 W CA -0.288 56.956 57.345 -0.169 0.000 1.171 690 W CB -0.225 29.171 29.460 -0.105 0.000 1.394 690 W HN 0.375 nan 8.180 nan 0.000 0.568 691 T N 1.262 115.559 114.554 -0.428 0.000 2.653 691 T HA -0.312 4.038 4.350 -0.001 0.000 0.268 691 T C 1.389 175.274 174.700 -1.357 0.000 1.035 691 T CA 2.904 64.462 62.100 -0.903 0.000 1.154 691 T CB -0.347 67.952 68.868 -0.948 0.000 0.862 691 T HN 0.454 nan 8.240 nan 0.000 0.441 692 Y N 1.384 120.908 120.300 -1.293 0.000 2.263 692 Y HA 0.159 4.708 4.550 -0.001 0.000 0.292 692 Y C 2.859 178.180 175.900 -0.965 0.000 1.130 692 Y CA 0.381 57.778 58.100 -1.171 0.000 1.179 692 Y CB -1.081 36.513 38.460 -1.443 0.000 0.998 692 Y HN 0.273 nan 8.280 nan 0.000 0.532 693 G N 0.207 108.279 108.800 -1.214 0.000 2.469 693 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 693 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 693 G C 1.802 176.563 174.900 -0.232 0.000 1.150 693 G CA 0.957 45.828 45.100 -0.382 0.000 0.763 693 G HN 0.287 nan 8.290 nan 0.000 0.561 694 R N -0.914 119.377 120.500 -0.348 0.000 2.070 694 R HA -0.072 4.268 4.340 -0.001 0.000 0.233 694 R C 2.398 178.656 176.300 -0.070 0.000 1.137 694 R CA 1.396 57.366 56.100 -0.216 0.000 0.945 694 R CB -0.589 29.531 30.300 -0.300 0.000 0.845 694 R HN 0.396 nan 8.270 nan 0.000 0.430 695 Y N 1.002 121.203 120.300 -0.165 0.000 2.165 695 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 695 Y C 2.229 178.103 175.900 -0.044 0.000 1.155 695 Y CA 0.660 58.702 58.100 -0.098 0.000 1.164 695 Y CB -0.656 37.749 38.460 -0.091 0.000 0.978 695 Y HN 0.042 nan 8.280 nan 0.000 0.513 696 I N -0.621 120.023 120.570 0.123 0.000 2.286 696 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 696 I C 2.471 178.631 176.117 0.072 0.000 1.104 696 I CA 0.962 62.326 61.300 0.106 0.000 1.397 696 I CB -0.337 37.732 38.000 0.116 0.000 1.072 696 I HN 0.074 nan 8.210 nan 0.000 0.417 697 R N 0.033 120.560 120.500 0.045 0.000 2.083 697 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 697 R C 2.534 178.854 176.300 0.034 0.000 1.137 697 R CA 1.750 57.870 56.100 0.033 0.000 0.951 697 R CB -0.565 29.744 30.300 0.014 0.000 0.851 697 R HN 0.232 nan 8.270 nan 0.000 0.434 698 S N 0.186 115.912 115.700 0.043 0.000 2.368 698 S HA -0.108 4.362 4.470 -0.001 0.000 0.225 698 S C 2.006 176.626 174.600 0.032 0.000 1.030 698 S CA 1.173 59.397 58.200 0.040 0.000 0.999 698 S CB -0.095 63.141 63.200 0.059 0.000 0.844 698 S HN 0.473 nan 8.310 nan 0.000 0.459 699 A N 0.917 123.762 122.820 0.042 0.000 1.933 699 A HA 0.074 4.394 4.320 -0.001 0.000 0.218 699 A C 2.046 179.642 177.584 0.020 0.000 1.175 699 A CA 1.089 53.142 52.037 0.027 0.000 0.628 699 A CB -0.574 18.447 19.000 0.036 0.000 0.814 699 A HN 0.556 nan 8.150 nan 0.000 0.444 700 L N -1.318 119.922 121.223 0.028 0.000 2.395 700 L HA 0.013 4.352 4.340 -0.001 0.000 0.218 700 L C 1.700 178.569 176.870 -0.002 0.000 1.130 700 L CA 0.406 55.258 54.840 0.019 0.000 0.826 700 L CB -0.157 41.923 42.059 0.035 0.000 0.941 700 L HN 0.262 nan 8.230 nan 0.000 0.451 701 R N 0.276 120.777 120.500 0.002 0.000 3.192 701 R HA 0.071 4.411 4.340 -0.001 0.000 0.264 701 R C -0.110 176.180 176.300 -0.016 0.000 1.464 701 R CA -0.118 55.978 56.100 -0.006 0.000 1.309 701 R CB 0.042 30.348 30.300 0.009 0.000 1.283 701 R HN 0.302 nan 8.270 nan 0.000 0.584 702 Q N 0.050 119.832 119.800 -0.030 0.000 2.193 702 Q HA 0.025 4.365 4.340 -0.001 0.000 0.246 702 Q C 0.816 176.763 176.000 -0.088 0.000 0.959 702 Q CA -0.309 55.473 55.803 -0.036 0.000 0.904 702 Q CB 1.207 29.930 28.738 -0.024 0.000 1.238 702 Q HN -0.018 nan 8.270 nan 0.000 0.469 703 E N 1.720 121.874 120.200 -0.076 0.000 2.049 703 E HA -0.238 4.112 4.350 -0.001 0.000 0.198 703 E C 1.196 177.683 176.600 -0.188 0.000 1.007 703 E CA 1.976 58.297 56.400 -0.132 0.000 0.809 703 E CB 0.170 29.867 29.700 -0.006 0.000 0.749 703 E HN 0.400 nan 8.360 nan 0.000 0.450 704 K N 0.111 120.456 120.400 -0.092 0.000 2.057 704 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 704 K C 2.224 178.776 176.600 -0.079 0.000 1.050 704 K CA 1.246 57.492 56.287 -0.068 0.000 0.935 704 K CB -0.578 31.903 32.500 -0.032 0.000 0.715 704 K HN 0.270 nan 8.250 nan 0.000 0.439 705 A N 1.732 124.509 122.820 -0.073 0.000 1.897 705 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 705 A C 2.339 179.875 177.584 -0.080 0.000 1.181 705 A CA 0.855 52.862 52.037 -0.049 0.000 0.620 705 A CB -0.609 18.378 19.000 -0.021 0.000 0.821 705 A HN 0.137 nan 8.150 nan 0.000 0.443 706 L N -0.561 120.571 121.223 -0.153 0.000 2.079 706 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 706 L C 2.943 179.692 176.870 -0.202 0.000 1.081 706 L CA 1.660 56.383 54.840 -0.196 0.000 0.752 706 L CB -0.297 41.559 42.059 -0.339 0.000 0.896 706 L HN 0.528 nan 8.230 nan 0.000 0.433 707 S N -0.671 114.867 115.700 -0.270 0.000 2.387 707 S HA -0.112 4.357 4.470 -0.001 0.000 0.226 707 S C 2.101 176.690 174.600 -0.018 0.000 1.026 707 S CA 1.043 59.185 58.200 -0.096 0.000 0.972 707 S CB 0.003 63.167 63.200 -0.060 0.000 0.814 707 S HN 0.441 nan 8.310 nan 0.000 0.477 708 A N 1.497 124.299 122.820 -0.030 0.000 1.877 708 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 708 A C 2.091 179.681 177.584 0.010 0.000 1.186 708 A CA 1.590 53.627 52.037 -0.000 0.000 0.620 708 A CB -0.790 18.212 19.000 0.003 0.000 0.822 708 A HN 0.620 nan 8.150 nan 0.000 0.443 709 I N -0.382 120.189 120.570 0.001 0.000 2.252 709 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 709 I C 2.913 179.042 176.117 0.019 0.000 1.102 709 I CA 1.032 62.339 61.300 0.010 0.000 1.385 709 I CB -0.289 37.715 38.000 0.005 0.000 1.064 709 I HN 0.341 nan 8.210 nan 0.000 0.414 710 A N 0.050 122.886 122.820 0.027 0.000 1.969 710 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 710 A C 1.978 179.592 177.584 0.050 0.000 1.169 710 A CA 1.928 53.995 52.037 0.049 0.000 0.635 710 A CB -0.555 18.501 19.000 0.093 0.000 0.810 710 A HN 0.371 nan 8.150 nan 0.000 0.445 711 D N 0.127 120.556 120.400 0.048 0.000 2.218 711 D HA -0.094 4.546 4.640 -0.001 0.000 0.204 711 D C 1.673 178.000 176.300 0.044 0.000 0.976 711 D CA 0.724 54.753 54.000 0.048 0.000 0.853 711 D CB -0.232 40.594 40.800 0.045 0.000 0.939 711 D HN 0.442 nan 8.370 nan 0.000 0.481 712 L N -0.014 121.231 121.223 0.037 0.000 2.450 712 L HA -0.118 4.221 4.340 -0.001 0.000 0.224 712 L C 2.127 179.020 176.870 0.038 0.000 1.149 712 L CA 0.267 55.128 54.840 0.036 0.000 0.816 712 L CB -0.300 41.773 42.059 0.024 0.000 0.932 712 L HN 0.172 nan 8.230 nan 0.000 0.449 713 L N -0.361 120.885 121.223 0.039 0.000 2.291 713 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 713 L C 2.578 179.487 176.870 0.065 0.000 1.120 713 L CA 1.431 56.296 54.840 0.042 0.000 0.799 713 L CB -0.497 41.586 42.059 0.039 0.000 0.925 713 L HN 0.389 nan 8.230 nan 0.000 0.446 714 T N -4.172 110.419 114.554 0.063 0.000 3.129 714 T HA -0.027 4.322 4.350 -0.001 0.000 0.251 714 T C 0.782 175.528 174.700 0.077 0.000 1.117 714 T CA -0.295 61.846 62.100 0.069 0.000 1.034 714 T CB -0.592 68.309 68.868 0.055 0.000 0.968 714 T HN 0.148 nan 8.240 nan 0.000 0.526 715 N N 2.121 120.869 118.700 0.080 0.000 2.407 715 N HA -0.028 4.711 4.740 -0.001 0.000 0.250 715 N C 1.183 176.758 175.510 0.109 0.000 1.236 715 N CA 0.026 53.137 53.050 0.101 0.000 0.879 715 N CB 0.612 39.165 38.487 0.110 0.000 1.088 715 N HN 0.381 nan 8.380 nan 0.000 0.450 716 E N 2.716 122.967 120.200 0.084 0.000 2.347 716 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 716 E C -0.417 176.159 176.600 -0.039 0.000 1.008 716 E CA 0.689 57.094 56.400 0.007 0.000 0.852 716 E CB 0.040 29.686 29.700 -0.090 0.000 0.783 716 E HN 0.626 nan 8.360 nan 0.000 0.505 717 H N 1.382 120.495 119.070 0.073 0.000 2.652 717 H HA 0.036 4.591 4.556 -0.001 0.000 0.298 717 H C 0.754 176.084 175.328 0.004 0.000 1.076 717 H CA -0.019 56.060 56.048 0.051 0.000 1.360 717 H CB 1.613 31.392 29.762 0.027 0.000 1.421 717 H HN 0.292 nan 8.280 nan 0.000 0.464 718 E N 4.202 124.447 120.200 0.076 0.000 2.086 718 E HA -0.284 4.066 4.350 -0.001 0.000 0.205 718 E C 2.132 178.643 176.600 -0.149 0.000 1.027 718 E CA 2.024 58.329 56.400 -0.159 0.000 0.830 718 E CB 0.159 29.790 29.700 -0.116 0.000 0.751 718 E HN 0.689 nan 8.360 nan 0.000 0.456 719 R N 0.033 120.511 120.500 -0.036 0.000 2.152 719 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 719 R C 2.066 178.337 176.300 -0.047 0.000 1.117 719 R CA 1.446 57.517 56.100 -0.049 0.000 0.981 719 R CB -0.366 29.923 30.300 -0.019 0.000 0.870 719 R HN 0.133 nan 8.270 nan 0.000 0.451 720 V N 1.196 121.103 119.914 -0.012 0.000 2.323 720 V HA -0.166 3.954 4.120 -0.001 0.000 0.244 720 V C 2.580 178.654 176.094 -0.034 0.000 1.041 720 V CA 1.323 63.618 62.300 -0.008 0.000 1.025 720 V CB -0.213 31.632 31.823 0.037 0.000 0.656 720 V HN 0.138 nan 8.190 nan 0.000 0.451 721 V N 0.237 120.112 119.914 -0.064 0.000 2.282 721 V HA -0.368 3.752 4.120 -0.001 0.000 0.249 721 V C 2.493 178.512 176.094 -0.125 0.000 1.057 721 V CA 2.639 64.875 62.300 -0.107 0.000 1.032 721 V CB -0.660 31.025 31.823 -0.229 0.000 0.645 721 V HN 0.569 nan 8.190 nan 0.000 0.447 722 K N -0.236 120.069 120.400 -0.158 0.000 2.057 722 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 722 K C 2.191 178.747 176.600 -0.074 0.000 1.049 722 K CA 1.500 57.710 56.287 -0.128 0.000 0.931 722 K CB -0.307 32.114 32.500 -0.131 0.000 0.714 722 K HN 0.445 nan 8.250 nan 0.000 0.440 723 A N 1.118 123.902 122.820 -0.060 0.000 1.877 723 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 723 A C 2.341 179.906 177.584 -0.031 0.000 1.186 723 A CA 1.857 53.869 52.037 -0.042 0.000 0.620 723 A CB -0.872 18.104 19.000 -0.039 0.000 0.822 723 A HN 0.473 nan 8.150 nan 0.000 0.443 724 A N -0.429 122.375 122.820 -0.027 0.000 1.917 724 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 724 A C 2.522 180.097 177.584 -0.014 0.000 1.182 724 A CA 2.493 54.521 52.037 -0.014 0.000 0.633 724 A CB -1.046 17.950 19.000 -0.006 0.000 0.819 724 A HN 0.724 nan 8.150 nan 0.000 0.448 725 S N -0.567 115.117 115.700 -0.026 0.000 2.356 725 S HA -0.025 4.445 4.470 -0.001 0.000 0.223 725 S C 2.123 176.714 174.600 -0.014 0.000 1.032 725 S CA 1.851 60.038 58.200 -0.022 0.000 1.005 725 S CB -0.907 62.270 63.200 -0.038 0.000 0.867 725 S HN 0.721 nan 8.310 nan 0.000 0.449 726 G N 0.883 109.672 108.800 -0.018 0.000 2.440 726 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.218 726 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.218 726 G C 1.715 176.615 174.900 -0.001 0.000 1.154 726 G CA 1.127 46.222 45.100 -0.008 0.000 0.767 726 G HN 0.772 nan 8.290 nan 0.000 0.552 727 A N 0.578 123.395 122.820 -0.004 0.000 1.855 727 A HA 0.118 4.438 4.320 -0.001 0.000 0.215 727 A C 2.459 180.048 177.584 0.008 0.000 1.191 727 A CA 1.310 53.349 52.037 0.002 0.000 0.613 727 A CB -0.497 18.502 19.000 -0.002 0.000 0.829 727 A HN 0.339 nan 8.150 nan 0.000 0.442 728 L N -0.946 120.281 121.223 0.007 0.000 2.043 728 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 728 L C 2.795 179.672 176.870 0.011 0.000 1.075 728 L CA 1.959 56.806 54.840 0.012 0.000 0.752 728 L CB -0.485 41.583 42.059 0.014 0.000 0.891 728 L HN 0.484 nan 8.230 nan 0.000 0.432 729 R N 0.573 121.077 120.500 0.007 0.000 2.094 729 R HA -0.207 4.133 4.340 -0.001 0.000 0.239 729 R C 2.000 178.305 176.300 0.009 0.000 1.137 729 R CA 2.286 58.390 56.100 0.007 0.000 0.943 729 R CB -0.290 30.012 30.300 0.003 0.000 0.850 729 R HN 0.477 nan 8.270 nan 0.000 0.433 730 N N -0.120 118.586 118.700 0.009 0.000 2.309 730 N HA -0.102 4.638 4.740 -0.001 0.000 0.182 730 N C 1.686 177.202 175.510 0.011 0.000 1.018 730 N CA 0.756 53.812 53.050 0.009 0.000 0.876 730 N CB 0.010 38.505 38.487 0.012 0.000 0.972 730 N HN 0.239 nan 8.380 nan 0.000 0.434 731 L N 0.435 121.667 121.223 0.014 0.000 2.201 731 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 731 L C 2.342 179.221 176.870 0.014 0.000 1.105 731 L CA 0.550 55.399 54.840 0.016 0.000 0.775 731 L CB -0.337 41.733 42.059 0.017 0.000 0.913 731 L HN 0.212 nan 8.230 nan 0.000 0.440 732 A N -0.740 122.088 122.820 0.014 0.000 2.072 732 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 732 A C 2.282 179.874 177.584 0.014 0.000 1.156 732 A CA 0.467 52.513 52.037 0.016 0.000 0.701 732 A CB -0.332 18.678 19.000 0.017 0.000 0.816 732 A HN 0.143 nan 8.150 nan 0.000 0.458 733 V N 1.796 121.716 119.914 0.009 0.000 2.282 733 V HA -0.216 3.904 4.120 -0.001 0.000 0.249 733 V C 1.601 177.698 176.094 0.006 0.000 1.057 733 V CA 2.319 64.623 62.300 0.006 0.000 1.032 733 V CB -0.569 31.254 31.823 0.001 0.000 0.645 733 V HN 0.870 nan 8.190 nan 0.000 0.447 734 D N -0.705 119.697 120.400 0.004 0.000 2.643 734 D HA 0.331 4.971 4.640 -0.001 0.000 0.244 734 D C 0.398 176.702 176.300 0.007 0.000 1.257 734 D CA 0.255 54.257 54.000 0.003 0.000 0.831 734 D CB -0.043 40.754 40.800 -0.005 0.000 1.043 734 D HN 0.354 nan 8.370 nan 0.000 0.488 735 A N 0.779 123.606 122.820 0.012 0.000 2.492 735 A HA 0.368 4.688 4.320 -0.001 0.000 0.236 735 A C 1.078 178.671 177.584 0.015 0.000 1.078 735 A CA -0.137 51.909 52.037 0.015 0.000 0.773 735 A CB 0.443 19.454 19.000 0.018 0.000 1.023 735 A HN 0.357 nan 8.150 nan 0.000 0.504 736 R N -0.263 120.246 120.500 0.015 0.000 2.636 736 R HA 0.087 4.427 4.340 -0.001 0.000 0.259 736 R C -0.028 176.280 176.300 0.014 0.000 0.970 736 R CA -0.295 55.813 56.100 0.013 0.000 1.107 736 R CB 0.095 30.402 30.300 0.011 0.000 1.687 736 R HN 0.597 nan 8.270 nan 0.000 0.527 737 N N 2.746 121.457 118.700 0.017 0.000 3.324 737 N HA 0.115 4.855 4.740 -0.001 0.000 0.302 737 N C 0.399 175.922 175.510 0.021 0.000 1.360 737 N CA 0.104 53.166 53.050 0.020 0.000 1.190 737 N CB 0.433 38.936 38.487 0.027 0.000 1.462 737 N HN 0.119 nan 8.380 nan 0.000 0.532 738 K N -0.026 120.382 120.400 0.013 0.000 2.184 738 K HA -0.289 4.031 4.320 -0.001 0.000 0.210 738 K C 1.304 177.906 176.600 0.002 0.000 1.048 738 K CA 1.777 58.069 56.287 0.008 0.000 0.931 738 K CB 0.159 32.660 32.500 0.001 0.000 0.718 738 K HN 0.301 nan 8.250 nan 0.000 0.465 739 E N 1.077 121.278 120.200 0.001 0.000 2.077 739 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 739 E C 1.735 178.344 176.600 0.015 0.000 0.989 739 E CA 1.095 57.492 56.400 -0.005 0.000 0.800 739 E CB -0.178 29.517 29.700 -0.008 0.000 0.746 739 E HN 0.239 nan 8.360 nan 0.000 0.452 740 L N 0.070 121.322 121.223 0.048 0.000 1.948 740 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 740 L C 2.560 179.523 176.870 0.155 0.000 1.074 740 L CA 1.591 56.502 54.840 0.119 0.000 0.753 740 L CB -0.518 41.606 42.059 0.108 0.000 0.888 740 L HN 0.260 nan 8.230 nan 0.000 0.432 741 I N -0.345 120.284 120.570 0.098 0.000 2.087 741 I HA -0.342 3.828 4.170 -0.001 0.000 0.240 741 I C 2.564 178.722 176.117 0.070 0.000 1.054 741 I CA 1.765 63.116 61.300 0.086 0.000 1.311 741 I CB -1.062 36.966 38.000 0.047 0.000 1.024 741 I HN 0.438 nan 8.210 nan 0.000 0.402 742 G N 0.586 109.405 108.800 0.031 0.000 2.574 742 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.220 742 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.220 742 G C 1.833 176.722 174.900 -0.018 0.000 1.173 742 G CA 1.605 46.705 45.100 -0.001 0.000 0.772 742 G HN 0.324 nan 8.290 nan 0.000 0.585 743 K N -0.149 120.226 120.400 -0.042 0.000 2.057 743 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 743 K C 2.413 178.895 176.600 -0.197 0.000 1.049 743 K CA 1.863 58.066 56.287 -0.141 0.000 0.931 743 K CB -0.872 31.504 32.500 -0.206 0.000 0.714 743 K HN 0.681 nan 8.250 nan 0.000 0.440 744 H N -1.245 117.823 119.070 -0.003 0.000 2.448 744 H HA 0.304 4.860 4.556 -0.001 0.000 0.292 744 H C 2.114 177.443 175.328 0.002 0.000 1.035 744 H CA 1.404 57.453 56.048 0.001 0.000 1.349 744 H CB 0.084 29.848 29.762 0.004 0.000 1.425 744 H HN 0.521 nan 8.280 nan 0.000 0.539 745 A N 0.876 123.754 122.820 0.097 0.000 1.924 745 A HA 0.037 4.356 4.320 -0.001 0.000 0.211 745 A C 2.326 179.925 177.584 0.025 0.000 1.198 745 A CA 0.112 52.184 52.037 0.059 0.000 0.657 745 A CB -0.042 18.987 19.000 0.049 0.000 0.852 745 A HN 0.078 nan 8.150 nan 0.000 0.454 746 I N 0.626 121.200 120.570 0.007 0.000 2.179 746 I HA -0.129 4.040 4.170 -0.001 0.000 0.242 746 I C -0.539 175.573 176.117 -0.008 0.000 1.088 746 I CA 1.574 62.870 61.300 -0.006 0.000 1.357 746 I CB -2.211 35.777 38.000 -0.020 0.000 1.051 746 I HN 0.155 nan 8.210 nan 0.000 0.409 747 P HA -0.098 nan 4.420 nan 0.000 0.215 747 P C 1.301 178.603 177.300 0.003 0.000 1.157 747 P CA 1.436 64.530 63.100 -0.010 0.000 0.868 747 P CB -0.078 31.611 31.700 -0.018 0.000 0.788 748 N N -0.924 117.785 118.700 0.015 0.000 2.244 748 N HA -0.059 4.681 4.740 -0.001 0.000 0.183 748 N C 1.737 177.265 175.510 0.029 0.000 1.016 748 N CA 0.864 53.931 53.050 0.027 0.000 0.866 748 N CB -0.996 37.514 38.487 0.039 0.000 0.980 748 N HN 0.142 nan 8.380 nan 0.000 0.430 749 L N -0.078 121.157 121.223 0.020 0.000 2.017 749 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 749 L C 2.125 179.002 176.870 0.011 0.000 1.073 749 L CA 0.865 55.715 54.840 0.017 0.000 0.745 749 L CB -0.554 41.508 42.059 0.006 0.000 0.894 749 L HN -0.013 nan 8.230 nan 0.000 0.432 750 V N -0.190 119.722 119.914 -0.004 0.000 2.343 750 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 750 V C 2.480 178.560 176.094 -0.023 0.000 1.051 750 V CA 1.733 64.020 62.300 -0.021 0.000 1.036 750 V CB -0.522 31.285 31.823 -0.026 0.000 0.654 750 V HN 0.392 nan 8.190 nan 0.000 0.451 751 K N 0.219 120.616 120.400 -0.005 0.000 2.160 751 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 751 K C 1.571 178.173 176.600 0.004 0.000 1.047 751 K CA 1.383 57.668 56.287 -0.003 0.000 0.930 751 K CB -0.190 32.319 32.500 0.016 0.000 0.720 751 K HN 0.476 nan 8.250 nan 0.000 0.450 752 N N 0.530 119.264 118.700 0.056 0.000 2.383 752 N HA 0.036 4.775 4.740 -0.001 0.000 0.192 752 N C -0.267 175.314 175.510 0.119 0.000 1.141 752 N CA 0.351 53.505 53.050 0.173 0.000 0.851 752 N CB 0.334 38.993 38.487 0.286 0.000 0.976 752 N HN 0.110 nan 8.380 nan 0.000 0.465 753 L N 2.056 123.259 121.223 -0.033 0.000 2.357 753 L HA 0.378 4.718 4.340 -0.001 0.000 0.273 753 L C -1.993 174.678 176.870 -0.332 0.000 1.080 753 L CA -1.880 52.886 54.840 -0.123 0.000 0.803 753 L CB 1.050 43.036 42.059 -0.122 0.000 1.174 753 L HN -0.187 nan 8.230 nan 0.000 0.443 754 P HA 0.077 nan 4.420 nan 0.000 0.269 754 P C 0.511 177.180 177.300 -1.051 0.000 1.209 754 P CA 0.329 62.763 63.100 -1.110 0.000 0.776 754 P CB 0.935 32.047 31.700 -0.981 0.000 0.876 755 G N 0.314 108.281 108.800 -1.388 0.000 2.198 755 G HA2 0.027 3.987 3.960 -0.001 0.000 0.156 755 G HA3 0.027 3.987 3.960 -0.001 0.000 0.156 755 G C 0.228 175.159 174.900 0.052 0.000 1.012 755 G CA -0.121 44.728 45.100 -0.418 0.000 0.692 755 G HN 0.885 nan 8.290 nan 0.000 0.492 756 G N -0.913 107.930 108.800 0.072 0.000 3.252 756 G HA2 0.550 4.509 3.960 -0.001 0.000 0.181 756 G HA3 0.550 4.509 3.960 -0.001 0.000 0.181 756 G C 0.510 175.584 174.900 0.290 0.000 1.187 756 G CA 0.530 45.724 45.100 0.157 0.000 0.886 756 G HN 0.175 nan 8.290 nan 0.000 0.615 757 Q N -0.726 119.171 119.800 0.161 0.000 2.391 757 Q HA 0.111 4.451 4.340 -0.001 0.000 0.211 757 Q C 1.061 177.134 176.000 0.122 0.000 0.908 757 Q CA -0.116 55.769 55.803 0.137 0.000 0.920 757 Q CB 0.501 29.283 28.738 0.073 0.000 1.056 757 Q HN 0.563 nan 8.270 nan 0.000 0.523 758 Q N 1.944 121.797 119.800 0.088 0.000 2.282 758 Q HA -0.072 4.268 4.340 -0.001 0.000 0.276 758 Q C 0.533 176.599 176.000 0.111 0.000 1.198 758 Q CA -0.085 55.747 55.803 0.048 0.000 0.943 758 Q CB 0.296 29.026 28.738 -0.013 0.000 1.275 758 Q HN 0.230 nan 8.270 nan 0.000 0.424 759 N N 1.618 120.379 118.700 0.102 0.000 2.061 759 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 759 N C 1.620 177.164 175.510 0.056 0.000 1.030 759 N CA 1.877 55.003 53.050 0.127 0.000 0.856 759 N CB -0.102 38.402 38.487 0.028 0.000 1.023 759 N HN 0.731 nan 8.380 nan 0.000 0.424 760 S N 0.545 116.194 115.700 -0.086 0.000 2.402 760 S HA -0.129 4.340 4.470 -0.001 0.000 0.233 760 S C 2.028 176.212 174.600 -0.694 0.000 1.030 760 S CA 1.710 59.758 58.200 -0.253 0.000 1.003 760 S CB -0.551 62.539 63.200 -0.183 0.000 0.813 760 S HN 0.397 nan 8.310 nan 0.000 0.477 761 S N -0.426 114.837 115.700 -0.728 0.000 2.522 761 S HA 0.056 4.526 4.470 -0.001 0.000 0.227 761 S C 1.119 175.350 174.600 -0.614 0.000 0.986 761 S CA 0.227 57.751 58.200 -1.126 0.000 0.929 761 S CB -0.909 61.906 63.200 -0.641 0.000 0.769 761 S HN 0.773 nan 8.310 nan 0.000 0.529 762 W N 2.308 123.411 121.300 -0.328 0.000 2.699 762 W HA 0.269 4.928 4.660 -0.001 0.000 0.249 762 W C 1.624 178.062 176.519 -0.136 0.000 1.280 762 W CA -0.112 57.131 57.345 -0.169 0.000 1.345 762 W CB -0.182 29.209 29.460 -0.114 0.000 1.128 762 W HN 0.321 nan 8.180 nan 0.000 0.642 763 N N -0.948 117.740 118.700 -0.019 0.000 2.184 763 N HA 0.015 4.755 4.740 -0.001 0.000 0.206 763 N C -0.159 175.429 175.510 0.130 0.000 1.151 763 N CA 0.089 53.167 53.050 0.047 0.000 0.878 763 N CB 0.015 38.522 38.487 0.032 0.000 1.014 763 N HN -0.131 nan 8.380 nan 0.000 0.512 764 F N 2.480 122.453 119.950 0.038 0.000 2.595 764 F HA 0.009 4.536 4.527 -0.001 0.000 0.359 764 F C 1.829 177.638 175.800 0.015 0.000 1.147 764 F CA -1.214 56.794 58.000 0.014 0.000 1.341 764 F CB 0.046 39.040 39.000 -0.011 0.000 1.104 764 F HN -0.137 nan 8.300 nan 0.000 0.603 765 S N 1.330 117.158 115.700 0.213 0.000 2.600 765 S HA 0.077 4.547 4.470 -0.001 0.000 0.265 765 S C 1.282 175.932 174.600 0.083 0.000 1.325 765 S CA -0.127 58.139 58.200 0.109 0.000 1.002 765 S CB 0.716 63.951 63.200 0.059 0.000 0.921 765 S HN 0.763 nan 8.310 nan 0.000 0.554 766 E N 0.991 121.224 120.200 0.056 0.000 2.065 766 E HA -0.300 4.050 4.350 -0.001 0.000 0.201 766 E C 0.939 177.549 176.600 0.017 0.000 1.016 766 E CA 2.171 58.592 56.400 0.036 0.000 0.818 766 E CB -0.397 29.319 29.700 0.027 0.000 0.749 766 E HN 0.783 nan 8.360 nan 0.000 0.453 767 D N -0.456 119.947 120.400 0.005 0.000 2.144 767 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 767 D C 1.938 178.219 176.300 -0.031 0.000 0.984 767 D CA 1.641 55.634 54.000 -0.013 0.000 0.834 767 D CB -0.504 40.286 40.800 -0.017 0.000 0.955 767 D HN 0.237 nan 8.370 nan 0.000 0.465 768 T N 0.231 114.757 114.554 -0.047 0.000 2.737 768 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 768 T C 2.260 176.927 174.700 -0.056 0.000 1.038 768 T CA 0.841 62.876 62.100 -0.108 0.000 1.144 768 T CB -0.348 68.375 68.868 -0.242 0.000 0.866 768 T HN -0.028 nan 8.240 nan 0.000 0.434 769 V N 1.441 121.362 119.914 0.013 0.000 2.332 769 V HA -0.151 3.969 4.120 -0.001 0.000 0.248 769 V C 2.386 178.479 176.094 -0.002 0.000 1.055 769 V CA 1.503 63.821 62.300 0.030 0.000 1.038 769 V CB -0.657 31.192 31.823 0.044 0.000 0.651 769 V HN 0.469 nan 8.190 nan 0.000 0.450 770 I N 0.054 120.621 120.570 -0.006 0.000 2.226 770 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 770 I C 2.747 178.854 176.117 -0.017 0.000 1.100 770 I CA 1.697 62.990 61.300 -0.011 0.000 1.374 770 I CB -0.426 37.570 38.000 -0.008 0.000 1.057 770 I HN 0.366 nan 8.210 nan 0.000 0.413 771 S N 1.302 116.987 115.700 -0.024 0.000 2.365 771 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 771 S C 2.068 176.652 174.600 -0.026 0.000 1.039 771 S CA 1.566 59.748 58.200 -0.029 0.000 1.033 771 S CB -0.362 62.811 63.200 -0.046 0.000 0.887 771 S HN 0.350 nan 8.310 nan 0.000 0.447 772 I N 1.148 121.701 120.570 -0.028 0.000 2.179 772 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 772 I C 2.394 178.501 176.117 -0.016 0.000 1.088 772 I CA 1.229 62.517 61.300 -0.019 0.000 1.357 772 I CB -0.533 37.463 38.000 -0.007 0.000 1.051 772 I HN 0.313 nan 8.210 nan 0.000 0.409 773 L N 0.640 121.852 121.223 -0.019 0.000 1.990 773 L HA -0.276 4.063 4.340 -0.001 0.000 0.213 773 L C 2.400 179.260 176.870 -0.017 0.000 1.072 773 L CA 1.566 56.392 54.840 -0.023 0.000 0.755 773 L CB -0.935 41.107 42.059 -0.028 0.000 0.889 773 L HN 0.316 nan 8.230 nan 0.000 0.432 774 N N -0.654 118.037 118.700 -0.014 0.000 2.137 774 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 774 N C 1.827 177.334 175.510 -0.005 0.000 1.017 774 N CA 1.919 54.964 53.050 -0.009 0.000 0.859 774 N CB -0.688 37.794 38.487 -0.008 0.000 1.002 774 N HN 0.328 nan 8.380 nan 0.000 0.428 775 T N 1.462 116.012 114.554 -0.007 0.000 2.777 775 T HA 0.072 4.421 4.350 -0.001 0.000 0.266 775 T C 2.098 176.799 174.700 0.001 0.000 1.040 775 T CA 0.475 62.574 62.100 -0.002 0.000 1.141 775 T CB -0.138 68.727 68.868 -0.005 0.000 0.868 775 T HN 0.167 nan 8.240 nan 0.000 0.444 776 I N 1.626 122.193 120.570 -0.004 0.000 2.163 776 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 776 I C 2.617 178.737 176.117 0.004 0.000 1.085 776 I CA 1.157 62.455 61.300 -0.004 0.000 1.347 776 I CB -0.365 37.627 38.000 -0.014 0.000 1.044 776 I HN 0.208 nan 8.210 nan 0.000 0.408 777 N N 0.823 119.525 118.700 0.002 0.000 2.069 777 N HA -0.255 4.485 4.740 -0.001 0.000 0.191 777 N C 1.764 177.286 175.510 0.021 0.000 1.031 777 N CA 1.581 54.638 53.050 0.011 0.000 0.852 777 N CB -0.090 38.398 38.487 0.002 0.000 1.018 777 N HN 0.182 nan 8.380 nan 0.000 0.423 778 E N -0.222 119.987 120.200 0.014 0.000 2.077 778 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 778 E C 1.825 178.440 176.600 0.024 0.000 0.989 778 E CA 0.833 57.244 56.400 0.018 0.000 0.800 778 E CB -0.342 29.365 29.700 0.012 0.000 0.746 778 E HN 0.193 nan 8.360 nan 0.000 0.452 779 V N 1.135 121.062 119.914 0.021 0.000 2.759 779 V HA -0.172 3.947 4.120 -0.001 0.000 0.256 779 V C 2.145 178.256 176.094 0.029 0.000 1.080 779 V CA 1.718 64.031 62.300 0.022 0.000 1.101 779 V CB -0.671 31.162 31.823 0.015 0.000 0.698 779 V HN 0.493 nan 8.190 nan 0.000 0.477 780 I N -2.603 117.993 120.570 0.043 0.000 4.018 780 I HA 0.409 4.579 4.170 -0.001 0.000 0.337 780 I C 2.135 178.344 176.117 0.153 0.000 1.327 780 I CA 0.676 62.019 61.300 0.071 0.000 1.100 780 I CB -0.259 37.784 38.000 0.071 0.000 1.025 780 I HN 0.016 nan 8.210 nan 0.000 0.396 781 A N 2.364 125.249 122.820 0.108 0.000 1.884 781 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 781 A C 1.204 178.886 177.584 0.163 0.000 1.197 781 A CA 1.960 54.060 52.037 0.105 0.000 0.637 781 A CB -0.566 18.465 19.000 0.052 0.000 0.827 781 A HN 0.712 nan 8.150 nan 0.000 0.450 782 E N -0.978 119.312 120.200 0.151 0.000 3.651 782 E HA 0.310 4.660 4.350 -0.001 0.000 0.220 782 E C -0.949 175.732 176.600 0.134 0.000 1.222 782 E CA -0.238 56.273 56.400 0.184 0.000 1.114 782 E CB 0.443 30.203 29.700 0.100 0.000 1.278 782 E HN 0.326 nan 8.360 nan 0.000 0.412 783 N N 2.258 121.026 118.700 0.114 0.000 2.824 783 N HA 0.032 4.772 4.740 -0.001 0.000 0.224 783 N C 0.008 175.387 175.510 -0.219 0.000 1.418 783 N CA -0.182 52.851 53.050 -0.029 0.000 0.743 783 N CB 0.925 39.407 38.487 -0.009 0.000 1.395 783 N HN 0.334 nan 8.380 nan 0.000 0.548 784 L N 1.657 122.671 121.223 -0.349 0.000 2.081 784 L HA -0.018 4.322 4.340 -0.001 0.000 0.212 784 L C 1.561 178.207 176.870 -0.374 0.000 1.080 784 L CA 2.091 56.551 54.840 -0.632 0.000 0.754 784 L CB 0.001 41.822 42.059 -0.398 0.000 0.893 784 L HN 0.351 nan 8.230 nan 0.000 0.433 785 E N -0.016 120.058 120.200 -0.209 0.000 2.152 785 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 785 E C 2.234 178.760 176.600 -0.124 0.000 0.983 785 E CA 1.130 57.447 56.400 -0.139 0.000 0.818 785 E CB -0.425 29.221 29.700 -0.090 0.000 0.758 785 E HN 0.661 nan 8.360 nan 0.000 0.467 786 A N 1.639 124.387 122.820 -0.120 0.000 1.877 786 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 786 A C 2.447 179.970 177.584 -0.102 0.000 1.186 786 A CA 1.996 53.981 52.037 -0.086 0.000 0.620 786 A CB -0.644 18.324 19.000 -0.053 0.000 0.822 786 A HN 0.259 nan 8.150 nan 0.000 0.443 787 A N -0.245 122.474 122.820 -0.169 0.000 1.940 787 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 787 A C 2.114 179.621 177.584 -0.128 0.000 1.176 787 A CA 1.982 53.926 52.037 -0.156 0.000 0.631 787 A CB -0.440 18.371 19.000 -0.315 0.000 0.814 787 A HN 0.564 nan 8.150 nan 0.000 0.446 788 K N -0.824 119.484 120.400 -0.154 0.000 2.057 788 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 788 K C 2.145 178.701 176.600 -0.073 0.000 1.050 788 K CA 1.483 57.706 56.287 -0.106 0.000 0.935 788 K CB -0.088 32.346 32.500 -0.110 0.000 0.715 788 K HN 0.252 nan 8.250 nan 0.000 0.439 789 K N 1.276 121.632 120.400 -0.073 0.000 2.148 789 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 789 K C 1.809 178.382 176.600 -0.046 0.000 1.050 789 K CA 0.686 56.940 56.287 -0.055 0.000 0.942 789 K CB -0.313 32.154 32.500 -0.056 0.000 0.724 789 K HN -0.016 nan 8.250 nan 0.000 0.446 790 L N 1.156 122.350 121.223 -0.048 0.000 1.970 790 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 790 L C 2.282 179.130 176.870 -0.037 0.000 1.071 790 L CA 1.905 56.721 54.840 -0.040 0.000 0.751 790 L CB -0.694 41.341 42.059 -0.039 0.000 0.889 790 L HN 0.191 nan 8.230 nan 0.000 0.432 791 R N -0.554 119.924 120.500 -0.038 0.000 2.127 791 R HA -0.223 4.116 4.340 -0.001 0.000 0.238 791 R C 2.247 178.535 176.300 -0.020 0.000 1.134 791 R CA 1.753 57.837 56.100 -0.027 0.000 0.975 791 R CB -0.276 30.009 30.300 -0.025 0.000 0.865 791 R HN 0.641 nan 8.270 nan 0.000 0.447 792 E N -0.154 120.031 120.200 -0.026 0.000 2.358 792 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 792 E C 0.341 176.932 176.600 -0.015 0.000 1.010 792 E CA 1.367 57.756 56.400 -0.020 0.000 0.856 792 E CB 0.256 29.940 29.700 -0.027 0.000 0.795 792 E HN 0.424 nan 8.360 nan 0.000 0.504 793 T N -1.344 113.199 114.554 -0.018 0.000 3.186 793 T HA 0.106 4.455 4.350 -0.001 0.000 0.257 793 T C 0.203 174.896 174.700 -0.012 0.000 1.029 793 T CA -0.370 61.721 62.100 -0.015 0.000 0.916 793 T CB 0.548 69.404 68.868 -0.020 0.000 1.041 793 T HN 0.004 nan 8.240 nan 0.000 0.562 794 Q N -0.125 119.670 119.800 -0.008 0.000 2.494 794 Q HA -0.163 4.177 4.340 -0.001 0.000 0.266 794 Q C 1.258 177.248 176.000 -0.018 0.000 1.053 794 Q CA 0.987 56.789 55.803 -0.002 0.000 1.029 794 Q CB -2.287 26.457 28.738 0.010 0.000 1.423 794 Q HN 0.765 nan 8.270 nan 0.000 0.516 795 G N -0.043 108.738 108.800 -0.031 0.000 2.511 795 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.217 795 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.217 795 G C 1.404 176.262 174.900 -0.069 0.000 1.133 795 G CA 0.491 45.562 45.100 -0.050 0.000 0.792 795 G HN 0.361 nan 8.290 nan 0.000 0.539 796 I N 1.127 121.658 120.570 -0.065 0.000 2.226 796 I HA -0.106 4.064 4.170 -0.001 0.000 0.245 796 I C 2.483 178.541 176.117 -0.098 0.000 1.100 796 I CA 1.092 62.331 61.300 -0.102 0.000 1.374 796 I CB -1.151 36.805 38.000 -0.074 0.000 1.057 796 I HN 0.178 nan 8.210 nan 0.000 0.413 797 E N 1.436 121.615 120.200 -0.034 0.000 2.070 797 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 797 E C 2.225 178.807 176.600 -0.030 0.000 1.004 797 E CA 1.607 58.009 56.400 0.003 0.000 0.805 797 E CB -0.142 29.579 29.700 0.034 0.000 0.744 797 E HN 0.443 nan 8.360 nan 0.000 0.451 798 K N 0.038 120.401 120.400 -0.062 0.000 2.057 798 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 798 K C 2.242 178.775 176.600 -0.113 0.000 1.050 798 K CA 0.931 57.158 56.287 -0.100 0.000 0.935 798 K CB -0.194 32.232 32.500 -0.123 0.000 0.715 798 K HN 0.129 nan 8.250 nan 0.000 0.439 799 L N 0.800 121.945 121.223 -0.130 0.000 2.046 799 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 799 L C 2.385 179.151 176.870 -0.174 0.000 1.077 799 L CA 0.922 55.665 54.840 -0.161 0.000 0.747 799 L CB -0.531 41.402 42.059 -0.210 0.000 0.896 799 L HN -0.031 nan 8.230 nan 0.000 0.432 800 V N 0.033 119.835 119.914 -0.186 0.000 2.358 800 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 800 V C 2.339 178.428 176.094 -0.008 0.000 1.047 800 V CA 1.659 63.876 62.300 -0.137 0.000 1.035 800 V CB -0.300 31.430 31.823 -0.155 0.000 0.658 800 V HN 0.387 nan 8.190 nan 0.000 0.452 801 L N -0.376 120.848 121.223 0.001 0.000 2.042 801 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 801 L C 2.255 179.138 176.870 0.022 0.000 1.076 801 L CA 1.890 56.756 54.840 0.044 0.000 0.749 801 L CB -0.210 41.871 42.059 0.037 0.000 0.893 801 L HN 0.206 nan 8.230 nan 0.000 0.432 802 I N 0.049 120.601 120.570 -0.031 0.000 2.163 802 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 802 I C 2.259 178.377 176.117 0.001 0.000 1.081 802 I CA 1.604 62.887 61.300 -0.028 0.000 1.353 802 I CB -0.505 37.458 38.000 -0.061 0.000 1.054 802 I HN 0.382 nan 8.210 nan 0.000 0.407 803 N N 1.024 119.719 118.700 -0.009 0.000 2.205 803 N HA -0.171 4.569 4.740 -0.001 0.000 0.186 803 N C 1.233 176.779 175.510 0.061 0.000 1.015 803 N CA 1.301 54.364 53.050 0.022 0.000 0.862 803 N CB 0.155 38.657 38.487 0.024 0.000 0.986 803 N HN 0.022 nan 8.380 nan 0.000 0.429 804 K N 0.144 120.590 120.400 0.076 0.000 2.493 804 K HA 0.150 4.470 4.320 -0.001 0.000 0.207 804 K C -0.116 176.536 176.600 0.086 0.000 1.033 804 K CA -0.094 56.251 56.287 0.097 0.000 1.161 804 K CB 0.048 32.634 32.500 0.144 0.000 0.873 804 K HN 0.048 nan 8.250 nan 0.000 0.491 805 S N 0.026 115.768 115.700 0.071 0.000 2.549 805 S HA 0.218 4.688 4.470 -0.001 0.000 0.279 805 S C 1.255 175.892 174.600 0.063 0.000 1.321 805 S CA -0.171 58.074 58.200 0.074 0.000 1.054 805 S CB 0.792 64.034 63.200 0.069 0.000 0.899 805 S HN 0.439 nan 8.310 nan 0.000 0.497 806 G N 3.517 112.354 108.800 0.063 0.000 2.985 806 G HA2 0.061 4.020 3.960 -0.001 0.000 0.209 806 G HA3 0.061 4.020 3.960 -0.001 0.000 0.209 806 G C 0.728 175.655 174.900 0.045 0.000 1.165 806 G CA -0.150 44.980 45.100 0.049 0.000 0.776 806 G HN 0.759 nan 8.290 nan 0.000 0.541 807 N N -1.211 117.521 118.700 0.054 0.000 2.211 807 N HA 0.173 4.913 4.740 -0.001 0.000 0.216 807 N C 0.861 176.400 175.510 0.048 0.000 1.240 807 N CA -0.411 52.669 53.050 0.050 0.000 0.895 807 N CB 0.786 39.307 38.487 0.056 0.000 1.102 807 N HN 0.069 nan 8.380 nan 0.000 0.498 808 R N 0.894 121.424 120.500 0.050 0.000 2.637 808 R HA 0.333 4.673 4.340 -0.001 0.000 0.269 808 R C 0.395 176.713 176.300 0.030 0.000 1.089 808 R CA -0.242 55.882 56.100 0.041 0.000 1.177 808 R CB 0.552 30.874 30.300 0.037 0.000 1.091 808 R HN 0.135 nan 8.270 nan 0.000 0.540 809 S N -0.096 115.619 115.700 0.025 0.000 2.614 809 S HA 0.041 4.511 4.470 -0.001 0.000 0.265 809 S C 0.855 175.465 174.600 0.016 0.000 1.303 809 S CA -0.725 57.486 58.200 0.019 0.000 1.000 809 S CB 1.145 64.355 63.200 0.017 0.000 0.935 809 S HN 0.645 nan 8.310 nan 0.000 0.551 810 E N 1.089 121.296 120.200 0.013 0.000 2.086 810 E HA -0.219 4.131 4.350 -0.001 0.000 0.200 810 E C 1.978 178.582 176.600 0.007 0.000 1.012 810 E CA 1.629 58.035 56.400 0.010 0.000 0.812 810 E CB -0.220 29.485 29.700 0.008 0.000 0.743 810 E HN 0.635 nan 8.360 nan 0.000 0.453 811 K N 0.517 120.920 120.400 0.006 0.000 2.103 811 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 811 K C 2.202 178.803 176.600 0.002 0.000 1.048 811 K CA 1.161 57.450 56.287 0.003 0.000 0.930 811 K CB -0.087 32.415 32.500 0.003 0.000 0.716 811 K HN 0.158 nan 8.250 nan 0.000 0.444 812 E N 0.566 120.768 120.200 0.005 0.000 2.107 812 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 812 E C 1.958 178.557 176.600 -0.002 0.000 0.982 812 E CA 0.577 56.978 56.400 0.002 0.000 0.809 812 E CB 0.286 29.991 29.700 0.008 0.000 0.756 812 E HN 0.010 nan 8.360 nan 0.000 0.459 813 V N 1.108 121.025 119.914 0.005 0.000 2.343 813 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 813 V C 2.535 178.629 176.094 0.001 0.000 1.051 813 V CA 2.069 64.373 62.300 0.006 0.000 1.036 813 V CB -0.504 31.329 31.823 0.016 0.000 0.654 813 V HN 0.239 nan 8.190 nan 0.000 0.451 814 R N 0.116 120.616 120.500 0.001 0.000 2.066 814 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 814 R C 2.342 178.636 176.300 -0.010 0.000 1.131 814 R CA 1.558 57.657 56.100 -0.002 0.000 0.955 814 R CB -0.504 29.795 30.300 -0.001 0.000 0.851 814 R HN 0.469 nan 8.270 nan 0.000 0.432 815 A N 0.712 123.525 122.820 -0.012 0.000 1.917 815 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 815 A C 2.333 179.899 177.584 -0.030 0.000 1.182 815 A CA 1.918 53.945 52.037 -0.017 0.000 0.633 815 A CB -0.834 18.157 19.000 -0.015 0.000 0.819 815 A HN 0.559 nan 8.150 nan 0.000 0.448 816 A N -0.434 122.364 122.820 -0.036 0.000 1.930 816 A HA 0.242 4.562 4.320 -0.001 0.000 0.217 816 A C 2.478 180.012 177.584 -0.082 0.000 1.175 816 A CA 1.818 53.817 52.037 -0.064 0.000 0.627 816 A CB -0.909 18.050 19.000 -0.068 0.000 0.815 816 A HN 1.053 nan 8.150 nan 0.000 0.443 817 A N -0.049 122.741 122.820 -0.049 0.000 1.902 817 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 817 A C 2.149 179.707 177.584 -0.044 0.000 1.181 817 A CA 1.456 53.469 52.037 -0.039 0.000 0.623 817 A CB -0.610 18.396 19.000 0.009 0.000 0.818 817 A HN 0.472 nan 8.150 nan 0.000 0.443 818 L N -0.525 120.679 121.223 -0.031 0.000 1.989 818 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 818 L C 2.566 179.419 176.870 -0.028 0.000 1.071 818 L CA 1.520 56.347 54.840 -0.022 0.000 0.749 818 L CB -0.751 41.298 42.059 -0.015 0.000 0.890 818 L HN 0.258 nan 8.230 nan 0.000 0.431 819 V N 0.025 119.914 119.914 -0.042 0.000 2.332 819 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 819 V C 2.422 178.480 176.094 -0.061 0.000 1.055 819 V CA 1.829 64.104 62.300 -0.042 0.000 1.038 819 V CB -0.502 31.287 31.823 -0.057 0.000 0.651 819 V HN 0.344 nan 8.190 nan 0.000 0.450 820 L N -0.496 120.648 121.223 -0.131 0.000 2.046 820 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 820 L C 2.786 179.628 176.870 -0.046 0.000 1.077 820 L CA 1.391 56.103 54.840 -0.213 0.000 0.747 820 L CB -0.571 41.191 42.059 -0.496 0.000 0.896 820 L HN 0.326 nan 8.230 nan 0.000 0.432 821 Q N -0.712 119.082 119.800 -0.010 0.000 2.167 821 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 821 Q C 2.235 178.283 176.000 0.080 0.000 0.970 821 Q CA 1.748 57.588 55.803 0.062 0.000 0.855 821 Q CB -0.529 28.223 28.738 0.024 0.000 0.911 821 Q HN 0.491 nan 8.270 nan 0.000 0.438 822 T N 1.304 115.878 114.554 0.034 0.000 2.777 822 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 822 T C 2.005 176.732 174.700 0.045 0.000 1.040 822 T CA 0.647 62.753 62.100 0.011 0.000 1.141 822 T CB -0.107 68.779 68.868 0.031 0.000 0.868 822 T HN 0.187 nan 8.240 nan 0.000 0.444 823 I N -0.001 120.634 120.570 0.109 0.000 2.286 823 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 823 I C 2.358 178.582 176.117 0.179 0.000 1.115 823 I CA 1.084 62.489 61.300 0.176 0.000 1.392 823 I CB -0.211 37.840 38.000 0.085 0.000 1.065 823 I HN 0.439 nan 8.210 nan 0.000 0.418 824 W N 1.772 123.063 121.300 -0.015 0.000 2.465 824 W HA -0.092 4.569 4.660 0.000 0.000 0.268 824 W C 2.046 178.545 176.519 -0.034 0.000 1.242 824 W CA 1.276 58.625 57.345 0.007 0.000 1.248 824 W CB -0.152 29.328 29.460 0.033 0.000 1.118 824 W HN 0.177 nan 8.180 nan 0.000 0.587 825 G N -0.523 108.261 108.800 -0.027 0.000 2.448 825 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 825 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 825 G C -0.216 174.478 174.900 -0.343 0.000 1.127 825 G CA 0.322 45.279 45.100 -0.238 0.000 0.766 825 G HN 0.158 nan 8.290 nan 0.000 0.552 826 Y N 0.040 120.297 120.300 -0.072 0.000 2.341 826 Y HA 0.502 5.051 4.550 -0.001 0.000 0.340 826 Y C 1.512 177.323 175.900 -0.149 0.000 0.997 826 Y CA -0.339 57.708 58.100 -0.088 0.000 1.149 826 Y CB 1.261 39.683 38.460 -0.064 0.000 1.171 826 Y HN 0.064 nan 8.280 nan 0.000 0.494 827 K N 1.982 122.391 120.400 0.015 0.000 2.063 827 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 827 K C 1.821 178.381 176.600 -0.067 0.000 1.048 827 K CA 2.018 58.264 56.287 -0.069 0.000 0.928 827 K CB -1.319 31.157 32.500 -0.040 0.000 0.713 827 K HN 0.847 nan 8.250 nan 0.000 0.442 828 E N 0.418 120.609 120.200 -0.016 0.000 2.268 828 E HA 0.130 4.479 4.350 -0.001 0.000 0.195 828 E C 2.020 178.596 176.600 -0.041 0.000 0.995 828 E CA 1.176 57.557 56.400 -0.032 0.000 0.836 828 E CB -0.400 29.281 29.700 -0.032 0.000 0.763 828 E HN 0.575 nan 8.360 nan 0.000 0.491 829 L N -1.117 120.086 121.223 -0.034 0.000 2.354 829 L HA 0.144 4.483 4.340 -0.001 0.000 0.212 829 L C 2.787 179.602 176.870 -0.091 0.000 1.091 829 L CA 0.790 55.610 54.840 -0.034 0.000 0.828 829 L CB 0.146 42.213 42.059 0.014 0.000 0.973 829 L HN 0.286 nan 8.230 nan 0.000 0.461 830 R N 0.249 120.618 120.500 -0.219 0.000 2.062 830 R HA -0.157 4.183 4.340 -0.001 0.000 0.231 830 R C 2.447 178.563 176.300 -0.307 0.000 1.136 830 R CA 1.609 57.406 56.100 -0.506 0.000 0.948 830 R CB -0.030 29.806 30.300 -0.773 0.000 0.845 830 R HN -0.057 nan 8.270 nan 0.000 0.430 831 K N -0.070 120.224 120.400 -0.178 0.000 2.103 831 K HA -0.030 4.289 4.320 -0.001 0.000 0.207 831 K C -0.798 175.799 176.600 -0.004 0.000 1.048 831 K CA 1.461 57.701 56.287 -0.078 0.000 0.930 831 K CB -1.209 31.259 32.500 -0.054 0.000 0.716 831 K HN 0.451 nan 8.250 nan 0.000 0.444 832 P HA -0.024 nan 4.420 nan 0.000 0.217 832 P C 1.339 178.718 177.300 0.131 0.000 1.150 832 P CA 1.014 64.147 63.100 0.056 0.000 0.832 832 P CB -0.077 31.647 31.700 0.040 0.000 0.787 833 L N -0.510 120.820 121.223 0.179 0.000 2.141 833 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 833 L C 2.305 179.430 176.870 0.424 0.000 1.094 833 L CA 1.368 56.443 54.840 0.391 0.000 0.763 833 L CB -0.903 41.439 42.059 0.473 0.000 0.908 833 L HN 0.006 nan 8.230 nan 0.000 0.437 834 E N 0.541 120.908 120.200 0.277 0.000 2.153 834 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 834 E C 2.440 179.130 176.600 0.151 0.000 0.988 834 E CA 1.405 57.953 56.400 0.247 0.000 0.811 834 E CB -0.163 29.631 29.700 0.158 0.000 0.746 834 E HN 0.546 nan 8.360 nan 0.000 0.466 835 K N 1.517 121.987 120.400 0.117 0.000 2.362 835 K HA -0.144 4.176 4.320 -0.001 0.000 0.200 835 K C 1.569 178.208 176.600 0.065 0.000 1.046 835 K CA 1.327 57.658 56.287 0.074 0.000 0.952 835 K CB -0.511 32.024 32.500 0.059 0.000 0.753 835 K HN 0.214 nan 8.250 nan 0.000 0.466 836 E N -1.858 118.403 120.200 0.102 0.000 2.250 836 E HA 0.197 4.547 4.350 -0.001 0.000 0.192 836 E C 1.230 177.762 176.600 -0.113 0.000 0.986 836 E CA 0.467 56.885 56.400 0.030 0.000 0.849 836 E CB 0.461 30.244 29.700 0.139 0.000 0.797 836 E HN 0.631 nan 8.360 nan 0.000 0.482 837 G N 0.513 109.280 108.800 -0.055 0.000 2.205 837 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.180 837 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.180 837 G C -0.436 174.405 174.900 -0.100 0.000 1.004 837 G CA -0.546 44.485 45.100 -0.116 0.000 0.670 837 G HN 0.127 nan 8.290 nan 0.000 0.496 838 W N 2.418 123.801 121.300 0.139 0.000 2.181 838 W HA 0.530 5.189 4.660 -0.001 0.000 0.335 838 W C 1.064 177.688 176.519 0.176 0.000 1.310 838 W CA 0.259 57.688 57.345 0.141 0.000 1.226 838 W CB 0.647 30.304 29.460 0.327 0.000 1.155 838 W HN 0.333 nan 8.180 nan 0.000 0.565 839 K N 0.503 121.043 120.400 0.233 0.000 2.395 839 K HA 0.727 5.047 4.320 -0.001 0.000 0.245 839 K C 0.759 177.053 176.600 -0.511 0.000 1.017 839 K CA -0.665 55.645 56.287 0.038 0.000 0.852 839 K CB 1.189 33.713 32.500 0.040 0.000 1.311 839 K HN 0.281 nan 8.250 nan 0.000 0.452 840 K N 0.423 120.360 120.400 -0.771 0.000 2.063 840 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 840 K C 1.997 178.221 176.600 -0.626 0.000 1.048 840 K CA 2.447 57.992 56.287 -1.238 0.000 0.928 840 K CB -1.384 30.562 32.500 -0.924 0.000 0.713 840 K HN 0.753 nan 8.250 nan 0.000 0.442 841 S N 0.670 116.138 115.700 -0.386 0.000 2.555 841 S HA -0.103 4.367 4.470 -0.001 0.000 0.230 841 S C 1.245 175.658 174.600 -0.311 0.000 0.978 841 S CA 0.938 58.980 58.200 -0.262 0.000 0.934 841 S CB -0.107 62.998 63.200 -0.159 0.000 0.766 841 S HN 0.529 nan 8.310 nan 0.000 0.533 842 D N 1.146 121.240 120.400 -0.510 0.000 2.263 842 D HA -0.005 4.635 4.640 -0.001 0.000 0.208 842 D C -0.251 175.588 176.300 -0.767 0.000 0.971 842 D CA 0.866 54.461 54.000 -0.674 0.000 0.867 842 D CB -0.186 40.086 40.800 -0.880 0.000 0.929 842 D HN 0.574 nan 8.370 nan 0.000 0.492 843 F N 1.111 120.951 119.950 -0.183 0.000 2.679 843 F HA 0.243 4.769 4.527 -0.001 0.000 0.354 843 F C 0.434 176.145 175.800 -0.148 0.000 1.423 843 F CA -0.897 56.996 58.000 -0.178 0.000 1.141 843 F CB -0.244 38.615 39.000 -0.236 0.000 1.168 843 F HN -0.346 nan 8.300 nan 0.000 0.530 844 Q N 0.794 120.587 119.800 -0.012 0.000 2.392 844 Q HA 0.312 4.652 4.340 -0.001 0.000 0.262 844 Q C -0.002 176.000 176.000 0.003 0.000 1.003 844 Q CA -0.213 55.577 55.803 -0.022 0.000 0.888 844 Q CB 1.828 30.543 28.738 -0.038 0.000 1.260 844 Q HN 0.122 nan 8.270 nan 0.000 0.435 845 V N 2.990 122.901 119.914 -0.004 0.000 2.509 845 V HA 0.268 4.387 4.120 -0.001 0.000 0.284 845 V C 0.086 176.177 176.094 -0.005 0.000 1.047 845 V CA -0.496 61.803 62.300 -0.002 0.000 0.952 845 V CB 1.093 32.914 31.823 -0.004 0.000 0.988 845 V HN 0.768 nan 8.190 nan 0.000 0.469 846 N N 0.000 118.698 118.700 -0.003 0.000 1.763 846 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 846 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 846 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 846 N HN 0.000 nan 8.380 nan 0.000 0.667