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 3l6y_1_E DATA FIRST_RESID 359 DATA SEQUENCE PPPNWRQPEL PEVIAMLGFR LDAVKSNAAA YLQHLCYRND KVKTDVRKLK DATA SEQUENCE GIPVLVGLLD HPKKEVHLGA CGALKNISFG RDQDNKIAIK NCDGVPALVR DATA SEQUENCE LLRKARDMDL TEVITGTLWN LSSHDSIKME IVDHALHALT DEVIIPHSGW DATA SEQUENCE EREXXXXXXP RHIEWESVLT NTAGCLRNVS SERSEARRKL RECDGLVDAL DATA SEQUENCE IFIVQAEIGQ KDSDSKLVEN CVCLLRNLSY QVHREIPQAE RYXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSPAR GYELLFQPEV DATA SEQUENCE VRIYISLLKE SKTPAILEAS AGAIQNLCAG RWTYGRYIRS ALRQEKALSA DATA SEQUENCE IADLLTNEHE RVVKAASGAL RNLAVDARNK ELIGKHAIPN LVKNLPXXXX DATA SEQUENCE XXXXNFSEDT VISILNTINE VIAEXXXXXX XXXXXXGIEK LVLINKSXXR DATA SEQUENCE SEKEVRAAAL VLQTIWGYK 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 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P C 0.000 177.272 177.300 -0.046 0.000 1.155 359 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 359 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 360 P HA 0.286 nan 4.420 nan 0.000 0.269 360 P C -2.101 175.134 177.300 -0.109 0.000 1.215 360 P CA -0.501 62.553 63.100 -0.077 0.000 0.780 360 P CB 0.056 31.713 31.700 -0.072 0.000 0.898 361 P HA 0.111 nan 4.420 nan 0.000 0.270 361 P C -0.520 176.592 177.300 -0.314 0.000 1.223 361 P CA -0.076 62.893 63.100 -0.218 0.000 0.785 361 P CB 0.436 31.986 31.700 -0.251 0.000 0.923 362 N N -1.293 117.178 118.700 -0.382 0.000 3.243 362 N HA 0.266 5.005 4.740 -0.000 0.000 0.280 362 N C -1.278 173.917 175.510 -0.526 0.000 1.545 362 N CA -0.943 51.821 53.050 -0.476 0.000 0.854 362 N CB 0.063 38.431 38.487 -0.199 0.000 1.612 362 N HN 0.417 nan 8.380 nan 0.000 0.577 363 W N -0.421 120.852 121.300 -0.045 0.000 3.269 363 W HA 0.425 5.085 4.660 -0.000 0.000 0.413 363 W C 0.518 177.000 176.519 -0.062 0.000 1.057 363 W CA -0.874 56.434 57.345 -0.062 0.000 1.953 363 W CB 0.210 29.639 29.460 -0.051 0.000 1.053 363 W HN 0.203 nan 8.180 nan 0.000 0.753 364 R N 2.417 122.964 120.500 0.078 0.000 2.583 364 R HA -0.052 4.288 4.340 -0.000 0.000 0.274 364 R C 0.330 176.650 176.300 0.032 0.000 0.998 364 R CA 0.712 56.842 56.100 0.050 0.000 1.081 364 R CB 0.475 30.780 30.300 0.009 0.000 0.940 364 R HN 0.239 nan 8.270 nan 0.000 0.413 365 Q N 5.261 125.092 119.800 0.051 0.000 2.314 365 Q HA 0.351 4.691 4.340 -0.000 0.000 0.259 365 Q C -2.210 173.836 176.000 0.076 0.000 0.951 365 Q CA -2.096 53.741 55.803 0.057 0.000 0.909 365 Q CB 1.649 30.466 28.738 0.131 0.000 1.236 365 Q HN 0.465 nan 8.270 nan 0.000 0.444 366 P HA 0.111 nan 4.420 nan 0.000 0.282 366 P C -0.405 176.969 177.300 0.122 0.000 1.249 366 P CA -0.546 62.601 63.100 0.079 0.000 0.806 366 P CB 0.798 32.523 31.700 0.042 0.000 0.984 367 E N 1.367 121.615 120.200 0.080 0.000 2.438 367 E HA -0.036 4.314 4.350 -0.000 0.000 0.261 367 E C 1.361 178.000 176.600 0.066 0.000 1.103 367 E CA -0.086 56.355 56.400 0.069 0.000 0.959 367 E CB 0.468 30.196 29.700 0.047 0.000 0.958 367 E HN 0.454 nan 8.360 nan 0.000 0.447 368 L N 2.028 123.278 121.223 0.045 0.000 2.021 368 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 368 L C -0.713 176.172 176.870 0.025 0.000 1.074 368 L CA 1.884 56.740 54.840 0.027 0.000 0.760 368 L CB -1.221 40.841 42.059 0.004 0.000 0.889 368 L HN 0.394 nan 8.230 nan 0.000 0.433 369 P HA -0.179 nan 4.420 nan 0.000 0.215 369 P C 1.307 178.622 177.300 0.024 0.000 1.153 369 P CA 1.284 64.399 63.100 0.025 0.000 0.853 369 P CB 0.036 31.753 31.700 0.028 0.000 0.788 370 E N -0.521 119.694 120.200 0.025 0.000 2.058 370 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 370 E C 1.895 178.466 176.600 -0.048 0.000 0.997 370 E CA 1.330 57.732 56.400 0.004 0.000 0.801 370 E CB -0.460 29.248 29.700 0.013 0.000 0.746 370 E HN -0.025 nan 8.360 nan 0.000 0.450 371 V N 1.354 121.265 119.914 -0.004 0.000 2.287 371 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 371 V C 2.296 178.369 176.094 -0.035 0.000 1.053 371 V CA 1.655 63.956 62.300 0.002 0.000 1.027 371 V CB -0.455 31.433 31.823 0.109 0.000 0.646 371 V HN 0.304 nan 8.190 nan 0.000 0.447 372 I N 0.615 121.180 120.570 -0.009 0.000 2.226 372 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 372 I C 2.679 178.792 176.117 -0.007 0.000 1.100 372 I CA 1.524 62.822 61.300 -0.002 0.000 1.374 372 I CB -0.619 37.389 38.000 0.013 0.000 1.057 372 I HN 0.300 nan 8.210 nan 0.000 0.413 373 A N 0.475 123.291 122.820 -0.007 0.000 1.978 373 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 373 A C 2.301 179.864 177.584 -0.035 0.000 1.170 373 A CA 1.629 53.694 52.037 0.048 0.000 0.636 373 A CB -0.554 18.512 19.000 0.110 0.000 0.810 373 A HN 0.411 nan 8.150 nan 0.000 0.448 374 M N -0.774 118.620 119.600 -0.343 0.000 2.506 374 M HA 0.089 4.569 4.480 -0.000 0.000 0.260 374 M C 1.451 177.617 176.300 -0.223 0.000 1.104 374 M CA 0.541 55.378 55.300 -0.772 0.000 1.112 374 M CB -0.280 31.830 32.600 -0.816 0.000 1.401 374 M HN 0.329 nan 8.290 nan 0.000 0.473 375 L N -0.445 120.735 121.223 -0.073 0.000 2.450 375 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 375 L C 2.172 179.090 176.870 0.080 0.000 1.149 375 L CA 0.814 55.659 54.840 0.007 0.000 0.816 375 L CB -0.687 41.386 42.059 0.022 0.000 0.932 375 L HN 0.374 nan 8.230 nan 0.000 0.449 376 G N -1.716 107.173 108.800 0.149 0.000 3.159 376 G HA2 0.085 4.045 3.960 -0.000 0.000 0.232 376 G HA3 0.085 4.045 3.960 -0.000 0.000 0.232 376 G C 0.366 175.457 174.900 0.318 0.000 1.116 376 G CA -0.381 44.845 45.100 0.210 0.000 0.767 376 G HN -0.047 nan 8.290 nan 0.000 0.547 377 F N 0.783 120.751 119.950 0.030 0.000 2.535 377 F HA 0.273 4.800 4.527 -0.001 0.000 0.332 377 F C 1.917 177.735 175.800 0.031 0.000 1.208 377 F CA -0.930 57.085 58.000 0.024 0.000 1.330 377 F CB 0.681 39.691 39.000 0.016 0.000 1.167 377 F HN -0.048 nan 8.300 nan 0.000 0.597 378 R N 0.455 121.030 120.500 0.124 0.000 2.066 378 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 378 R C 0.304 176.667 176.300 0.104 0.000 1.131 378 R CA 0.734 56.880 56.100 0.077 0.000 0.955 378 R CB -0.293 30.012 30.300 0.009 0.000 0.851 378 R HN 0.276 nan 8.270 nan 0.000 0.432 379 L N 2.596 123.887 121.223 0.113 0.000 2.499 379 L HA -0.072 4.268 4.340 -0.000 0.000 0.273 379 L C 0.906 177.825 176.870 0.082 0.000 1.195 379 L CA 0.814 55.708 54.840 0.090 0.000 0.882 379 L CB 0.746 42.855 42.059 0.083 0.000 1.133 379 L HN 0.149 nan 8.230 nan 0.000 0.483 380 D N 2.634 123.067 120.400 0.056 0.000 2.178 380 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 380 D C 1.850 178.128 176.300 -0.036 0.000 0.974 380 D CA 1.443 55.442 54.000 -0.003 0.000 0.841 380 D CB 0.271 41.064 40.800 -0.012 0.000 0.953 380 D HN 0.707 nan 8.370 nan 0.000 0.478 381 A N 0.580 123.393 122.820 -0.012 0.000 1.972 381 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 381 A C 2.459 180.031 177.584 -0.021 0.000 1.169 381 A CA 1.076 53.100 52.037 -0.022 0.000 0.635 381 A CB -0.538 18.454 19.000 -0.012 0.000 0.810 381 A HN 0.154 nan 8.150 nan 0.000 0.446 382 V N 0.001 119.916 119.914 0.003 0.000 2.379 382 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 382 V C 2.408 178.479 176.094 -0.038 0.000 1.044 382 V CA 2.147 64.441 62.300 -0.010 0.000 1.036 382 V CB -0.614 31.244 31.823 0.058 0.000 0.664 382 V HN 0.522 nan 8.190 nan 0.000 0.453 383 K N 1.003 121.394 120.400 -0.015 0.000 2.026 383 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 383 K C 2.465 179.033 176.600 -0.053 0.000 1.048 383 K CA 1.913 58.182 56.287 -0.031 0.000 0.929 383 K CB -0.430 32.056 32.500 -0.024 0.000 0.713 383 K HN 0.630 nan 8.250 nan 0.000 0.439 384 S N 1.465 117.119 115.700 -0.076 0.000 2.355 384 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 384 S C 1.790 176.370 174.600 -0.034 0.000 1.031 384 S CA 1.052 59.208 58.200 -0.073 0.000 0.993 384 S CB -0.426 62.713 63.200 -0.101 0.000 0.859 384 S HN 0.212 nan 8.310 nan 0.000 0.453 385 N N 2.339 121.020 118.700 -0.031 0.000 2.223 385 N HA 0.042 4.782 4.740 -0.000 0.000 0.185 385 N C 1.947 177.468 175.510 0.018 0.000 1.016 385 N CA 1.284 54.326 53.050 -0.013 0.000 0.863 385 N CB -0.637 37.830 38.487 -0.033 0.000 0.983 385 N HN 0.624 nan 8.380 nan 0.000 0.429 386 A N 1.257 124.076 122.820 -0.003 0.000 1.855 386 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 386 A C 2.432 180.060 177.584 0.074 0.000 1.191 386 A CA 1.813 53.870 52.037 0.032 0.000 0.613 386 A CB -0.869 18.104 19.000 -0.044 0.000 0.829 386 A HN 0.293 nan 8.150 nan 0.000 0.442 387 A N 0.041 122.880 122.820 0.033 0.000 1.892 387 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 387 A C 2.554 180.173 177.584 0.059 0.000 1.188 387 A CA 2.651 54.710 52.037 0.036 0.000 0.631 387 A CB -1.253 17.755 19.000 0.014 0.000 0.822 387 A HN 1.175 nan 8.150 nan 0.000 0.447 388 A N -1.509 121.348 122.820 0.061 0.000 1.873 388 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 388 A C 2.199 179.871 177.584 0.147 0.000 1.193 388 A CA 1.973 54.055 52.037 0.076 0.000 0.629 388 A CB -1.008 18.023 19.000 0.052 0.000 0.826 388 A HN 0.757 nan 8.150 nan 0.000 0.447 389 Y N -0.236 120.079 120.300 0.024 0.000 2.181 389 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 389 Y C 2.058 178.016 175.900 0.096 0.000 1.146 389 Y CA 1.463 59.600 58.100 0.062 0.000 1.164 389 Y CB -0.518 37.961 38.460 0.032 0.000 0.982 389 Y HN 0.226 nan 8.280 nan 0.000 0.515 390 L N 0.817 122.081 121.223 0.069 0.000 2.013 390 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 390 L C 2.600 179.454 176.870 -0.028 0.000 1.073 390 L CA 2.390 57.212 54.840 -0.029 0.000 0.753 390 L CB -1.301 40.766 42.059 0.014 0.000 0.890 390 L HN 0.463 nan 8.230 nan 0.000 0.432 391 Q N -1.607 118.212 119.800 0.031 0.000 2.061 391 Q HA -0.318 4.021 4.340 -0.000 0.000 0.204 391 Q C 2.292 178.323 176.000 0.051 0.000 0.984 391 Q CA 2.082 57.911 55.803 0.043 0.000 0.846 391 Q CB -0.271 28.498 28.738 0.051 0.000 0.902 391 Q HN 0.749 nan 8.270 nan 0.000 0.421 392 H N 0.077 119.124 119.070 -0.039 0.000 2.321 392 H HA -0.106 4.449 4.556 -0.000 0.000 0.300 392 H C 1.868 177.165 175.328 -0.053 0.000 1.087 392 H CA 2.002 58.026 56.048 -0.040 0.000 1.319 392 H CB -0.286 29.456 29.762 -0.033 0.000 1.379 392 H HN 0.281 nan 8.280 nan 0.000 0.501 393 L N -0.664 120.381 121.223 -0.297 0.000 2.131 393 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 393 L C 2.507 179.256 176.870 -0.202 0.000 1.092 393 L CA 1.135 55.768 54.840 -0.344 0.000 0.759 393 L CB -0.438 41.409 42.059 -0.354 0.000 0.903 393 L HN 0.501 nan 8.230 nan 0.000 0.435 394 C N -1.781 117.454 119.300 -0.108 0.000 2.464 394 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 394 C C 1.449 176.427 174.990 -0.019 0.000 1.375 394 C CA -0.837 58.151 59.018 -0.049 0.000 1.761 394 C CB -0.821 26.915 27.740 -0.006 0.000 1.944 394 C HN 0.367 nan 8.230 nan 0.000 0.509 395 Y N 2.528 122.749 120.300 -0.131 0.000 2.729 395 Y HA 0.097 4.647 4.550 -0.000 0.000 0.331 395 Y C 1.098 176.949 175.900 -0.082 0.000 1.208 395 Y CA 0.217 58.263 58.100 -0.090 0.000 1.521 395 Y CB -0.008 38.388 38.460 -0.107 0.000 1.233 395 Y HN 0.264 nan 8.280 nan 0.000 0.539 396 R N 2.649 122.805 120.500 -0.573 0.000 3.758 396 R HA -0.287 4.053 4.340 -0.000 0.000 0.299 396 R C -1.056 175.108 176.300 -0.226 0.000 1.182 396 R CA 0.925 56.743 56.100 -0.471 0.000 0.809 396 R CB -1.972 27.934 30.300 -0.656 0.000 1.249 396 R HN 0.713 nan 8.270 nan 0.000 0.497 397 N N 0.674 119.283 118.700 -0.153 0.000 2.648 397 N HA 0.102 4.842 4.740 -0.000 0.000 0.261 397 N C 0.156 175.617 175.510 -0.082 0.000 1.138 397 N CA -0.381 52.604 53.050 -0.109 0.000 0.804 397 N CB 0.848 39.271 38.487 -0.107 0.000 1.237 397 N HN -0.076 nan 8.380 nan 0.000 0.532 398 D N 1.001 121.352 120.400 -0.082 0.000 2.178 398 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 398 D C 1.581 177.845 176.300 -0.059 0.000 0.980 398 D CA 0.799 54.755 54.000 -0.074 0.000 0.842 398 D CB 0.652 41.401 40.800 -0.084 0.000 0.948 398 D HN 0.470 nan 8.370 nan 0.000 0.472 399 K N 1.276 121.642 120.400 -0.055 0.000 2.001 399 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 399 K C 2.110 178.685 176.600 -0.042 0.000 1.048 399 K CA 0.638 56.898 56.287 -0.044 0.000 0.932 399 K CB -0.386 32.090 32.500 -0.041 0.000 0.715 399 K HN -0.021 nan 8.250 nan 0.000 0.437 400 V N 2.115 121.999 119.914 -0.050 0.000 2.332 400 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 400 V C 2.403 178.473 176.094 -0.041 0.000 1.055 400 V CA 1.882 64.152 62.300 -0.050 0.000 1.038 400 V CB -0.391 31.389 31.823 -0.072 0.000 0.651 400 V HN 0.361 nan 8.190 nan 0.000 0.450 401 K N -0.243 120.133 120.400 -0.039 0.000 2.002 401 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 401 K C 2.238 178.824 176.600 -0.024 0.000 1.048 401 K CA 1.967 58.238 56.287 -0.027 0.000 0.930 401 K CB -0.644 31.842 32.500 -0.023 0.000 0.714 401 K HN 0.413 nan 8.250 nan 0.000 0.438 402 T N 1.609 116.146 114.554 -0.029 0.000 2.778 402 T HA -0.152 4.197 4.350 -0.000 0.000 0.269 402 T C 1.265 175.953 174.700 -0.019 0.000 1.050 402 T CA 1.679 63.765 62.100 -0.024 0.000 1.137 402 T CB -0.295 68.556 68.868 -0.028 0.000 0.860 402 T HN 0.189 nan 8.240 nan 0.000 0.468 403 D N 0.578 120.966 120.400 -0.021 0.000 2.097 403 D HA -0.036 4.603 4.640 -0.000 0.000 0.197 403 D C 2.290 178.583 176.300 -0.011 0.000 0.984 403 D CA 0.574 54.565 54.000 -0.016 0.000 0.826 403 D CB -0.574 40.215 40.800 -0.018 0.000 0.973 403 D HN 0.182 nan 8.370 nan 0.000 0.460 404 V N 1.097 121.003 119.914 -0.014 0.000 2.380 404 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 404 V C 2.533 178.625 176.094 -0.003 0.000 1.063 404 V CA 1.916 64.211 62.300 -0.008 0.000 1.055 404 V CB -0.477 31.341 31.823 -0.008 0.000 0.657 404 V HN 0.160 nan 8.190 nan 0.000 0.455 405 R N 0.489 120.986 120.500 -0.006 0.000 2.070 405 R HA -0.203 4.137 4.340 -0.000 0.000 0.233 405 R C 2.363 178.661 176.300 -0.003 0.000 1.137 405 R CA 1.927 58.024 56.100 -0.005 0.000 0.945 405 R CB -0.242 30.052 30.300 -0.010 0.000 0.845 405 R HN 0.401 nan 8.270 nan 0.000 0.430 406 K N 0.268 120.665 120.400 -0.004 0.000 2.209 406 K HA -0.059 4.260 4.320 -0.000 0.000 0.204 406 K C 1.691 178.292 176.600 0.002 0.000 1.048 406 K CA 0.986 57.272 56.287 -0.002 0.000 0.940 406 K CB 0.011 32.509 32.500 -0.004 0.000 0.729 406 K HN 0.251 nan 8.250 nan 0.000 0.451 407 L N 0.447 121.672 121.223 0.003 0.000 2.599 407 L HA 0.039 4.379 4.340 -0.000 0.000 0.230 407 L C 0.099 176.976 176.870 0.012 0.000 1.141 407 L CA 0.317 55.162 54.840 0.008 0.000 0.877 407 L CB -0.179 41.885 42.059 0.009 0.000 1.009 407 L HN 0.178 nan 8.230 nan 0.000 0.447 408 K N -1.357 119.049 120.400 0.009 0.000 3.341 408 K HA -0.209 4.111 4.320 -0.000 0.000 0.305 408 K C 1.359 177.968 176.600 0.015 0.000 1.270 408 K CA 0.355 56.649 56.287 0.012 0.000 0.897 408 K CB -1.947 30.562 32.500 0.015 0.000 1.264 408 K HN 0.514 nan 8.250 nan 0.000 0.468 409 G N 0.735 109.543 108.800 0.014 0.000 2.470 409 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 409 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 409 G C 1.256 176.167 174.900 0.018 0.000 1.121 409 G CA 0.968 46.078 45.100 0.017 0.000 0.766 409 G HN 0.348 nan 8.290 nan 0.000 0.553 410 I N 1.081 121.659 120.570 0.013 0.000 2.233 410 I HA -0.062 4.108 4.170 -0.000 0.000 0.243 410 I C -0.191 175.935 176.117 0.016 0.000 1.093 410 I CA 0.694 62.002 61.300 0.013 0.000 1.380 410 I CB -0.622 37.381 38.000 0.006 0.000 1.067 410 I HN 0.097 nan 8.210 nan 0.000 0.413 411 P HA -0.133 nan 4.420 nan 0.000 0.218 411 P C 1.863 179.178 177.300 0.026 0.000 1.148 411 P CA 1.191 64.301 63.100 0.017 0.000 0.822 411 P CB 0.021 31.730 31.700 0.015 0.000 0.784 412 V N -0.699 119.233 119.914 0.030 0.000 2.270 412 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 412 V C 2.439 178.560 176.094 0.045 0.000 1.043 412 V CA 1.603 63.928 62.300 0.041 0.000 1.014 412 V CB -1.299 30.549 31.823 0.042 0.000 0.645 412 V HN 0.048 nan 8.190 nan 0.000 0.447 413 L N -0.340 120.906 121.223 0.038 0.000 2.042 413 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 413 L C 2.517 179.415 176.870 0.048 0.000 1.076 413 L CA 1.219 56.085 54.840 0.043 0.000 0.749 413 L CB -0.734 41.347 42.059 0.036 0.000 0.893 413 L HN 0.175 nan 8.230 nan 0.000 0.432 414 V N 0.258 120.194 119.914 0.037 0.000 2.287 414 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 414 V C 2.649 178.769 176.094 0.042 0.000 1.053 414 V CA 2.090 64.410 62.300 0.033 0.000 1.027 414 V CB -1.333 30.500 31.823 0.018 0.000 0.646 414 V HN 0.601 nan 8.190 nan 0.000 0.447 415 G N -0.190 108.637 108.800 0.045 0.000 2.513 415 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 415 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 415 G C 1.536 176.486 174.900 0.083 0.000 1.160 415 G CA 1.166 46.299 45.100 0.055 0.000 0.767 415 G HN 0.492 nan 8.290 nan 0.000 0.571 416 L N 0.190 121.471 121.223 0.096 0.000 2.353 416 L HA 0.017 4.357 4.340 -0.000 0.000 0.220 416 L C 2.676 179.644 176.870 0.162 0.000 1.133 416 L CA 0.120 55.043 54.840 0.138 0.000 0.798 416 L CB -0.297 41.823 42.059 0.102 0.000 0.922 416 L HN 0.226 nan 8.230 nan 0.000 0.445 417 L N -0.631 120.661 121.223 0.115 0.000 2.353 417 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 417 L C 1.479 178.402 176.870 0.090 0.000 1.133 417 L CA 0.889 55.793 54.840 0.106 0.000 0.798 417 L CB -0.409 41.684 42.059 0.057 0.000 0.922 417 L HN 0.297 nan 8.230 nan 0.000 0.445 418 D N -2.271 118.187 120.400 0.097 0.000 2.339 418 D HA -0.031 4.609 4.640 -0.000 0.000 0.217 418 D C 0.707 177.085 176.300 0.129 0.000 1.050 418 D CA 0.167 54.212 54.000 0.074 0.000 0.856 418 D CB 0.063 40.888 40.800 0.040 0.000 0.922 418 D HN 0.248 nan 8.370 nan 0.000 0.518 419 H N 1.760 120.900 119.070 0.117 0.000 2.848 419 H HA 0.017 4.573 4.556 -0.000 0.000 0.341 419 H C -1.500 173.962 175.328 0.223 0.000 1.060 419 H CA -1.009 55.120 56.048 0.135 0.000 1.444 419 H CB 1.784 31.615 29.762 0.116 0.000 1.446 419 H HN -0.145 nan 8.280 nan 0.000 0.583 420 P HA -0.075 nan 4.420 nan 0.000 0.216 420 P C -0.077 177.444 177.300 0.367 0.000 1.153 420 P CA 1.616 64.857 63.100 0.236 0.000 0.848 420 P CB 0.134 31.873 31.700 0.065 0.000 0.787 421 K N 1.455 122.122 120.400 0.445 0.000 2.339 421 K HA 0.108 4.428 4.320 -0.000 0.000 0.286 421 K C 1.103 177.534 176.600 -0.282 0.000 1.050 421 K CA -0.187 56.174 56.287 0.123 0.000 0.956 421 K CB -0.524 32.028 32.500 0.085 0.000 0.990 421 K HN 0.082 nan 8.250 nan 0.000 0.475 422 K N 1.226 121.361 120.400 -0.443 0.000 2.063 422 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 422 K C 1.536 177.778 176.600 -0.595 0.000 1.048 422 K CA 2.260 57.970 56.287 -0.962 0.000 0.928 422 K CB 0.032 32.393 32.500 -0.232 0.000 0.713 422 K HN 0.804 nan 8.250 nan 0.000 0.442 423 E N 0.158 120.177 120.200 -0.302 0.000 2.097 423 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 423 E C 2.040 178.512 176.600 -0.214 0.000 1.000 423 E CA 1.648 57.931 56.400 -0.196 0.000 0.804 423 E CB -0.074 29.546 29.700 -0.133 0.000 0.740 423 E HN 0.158 nan 8.360 nan 0.000 0.454 424 V N 2.180 121.917 119.914 -0.295 0.000 2.283 424 V HA -0.254 3.865 4.120 -0.000 0.000 0.243 424 V C 2.488 178.500 176.094 -0.137 0.000 1.039 424 V CA 2.207 64.343 62.300 -0.273 0.000 1.016 424 V CB -0.973 30.509 31.823 -0.568 0.000 0.650 424 V HN 0.467 nan 8.190 nan 0.000 0.449 425 H N -0.388 118.671 119.070 -0.017 0.000 2.326 425 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 425 H C 2.328 177.670 175.328 0.023 0.000 1.081 425 H CA 1.687 57.753 56.048 0.030 0.000 1.334 425 H CB -0.474 29.329 29.762 0.069 0.000 1.385 425 H HN 0.349 nan 8.280 nan 0.000 0.504 426 L N 2.430 123.705 121.223 0.085 0.000 2.081 426 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 426 L C 2.563 179.455 176.870 0.038 0.000 1.080 426 L CA 1.969 56.861 54.840 0.088 0.000 0.754 426 L CB -1.122 40.945 42.059 0.014 0.000 0.893 426 L HN 0.458 nan 8.230 nan 0.000 0.433 427 G N -1.234 107.562 108.800 -0.006 0.000 2.464 427 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 427 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 427 G C 1.625 176.540 174.900 0.025 0.000 1.218 427 G CA 1.049 46.148 45.100 -0.002 0.000 0.794 427 G HN 0.641 nan 8.290 nan 0.000 0.542 428 A N -0.151 122.690 122.820 0.035 0.000 1.903 428 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 428 A C 2.614 180.233 177.584 0.058 0.000 1.191 428 A CA 2.120 54.187 52.037 0.049 0.000 0.638 428 A CB -1.336 17.704 19.000 0.067 0.000 0.823 428 A HN 0.527 nan 8.150 nan 0.000 0.451 429 C N -0.832 118.512 119.300 0.074 0.000 2.429 429 C HA 0.027 4.487 4.460 -0.000 0.000 0.277 429 C C 2.959 177.983 174.990 0.058 0.000 1.262 429 C CA 1.141 60.203 59.018 0.073 0.000 1.733 429 C CB -1.634 26.160 27.740 0.091 0.000 2.010 429 C HN 0.653 nan 8.230 nan 0.000 0.483 430 G N -0.329 108.501 108.800 0.049 0.000 2.448 430 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.219 430 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.219 430 G C 1.887 176.812 174.900 0.041 0.000 1.127 430 G CA 1.057 46.180 45.100 0.038 0.000 0.766 430 G HN 0.718 nan 8.290 nan 0.000 0.552 431 A N 0.716 123.561 122.820 0.042 0.000 1.855 431 A HA 0.128 4.447 4.320 -0.000 0.000 0.215 431 A C 2.409 180.020 177.584 0.044 0.000 1.191 431 A CA 1.151 53.212 52.037 0.040 0.000 0.613 431 A CB -0.453 18.568 19.000 0.035 0.000 0.829 431 A HN 0.328 nan 8.150 nan 0.000 0.442 432 L N -0.383 120.867 121.223 0.045 0.000 2.042 432 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 432 L C 2.660 179.564 176.870 0.057 0.000 1.076 432 L CA 1.940 56.808 54.840 0.047 0.000 0.749 432 L CB -0.473 41.614 42.059 0.046 0.000 0.893 432 L HN 0.465 nan 8.230 nan 0.000 0.432 433 K N 0.383 120.818 120.400 0.058 0.000 2.015 433 K HA -0.255 4.065 4.320 -0.000 0.000 0.216 433 K C 1.925 178.572 176.600 0.077 0.000 1.052 433 K CA 2.233 58.557 56.287 0.062 0.000 0.937 433 K CB -0.101 32.426 32.500 0.044 0.000 0.719 433 K HN 0.277 nan 8.250 nan 0.000 0.446 434 N N 0.884 119.631 118.700 0.077 0.000 2.120 434 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 434 N C 1.800 177.379 175.510 0.116 0.000 1.024 434 N CA 1.283 54.400 53.050 0.110 0.000 0.852 434 N CB -0.251 38.299 38.487 0.106 0.000 1.003 434 N HN 0.273 nan 8.380 nan 0.000 0.424 435 I N 0.393 121.007 120.570 0.073 0.000 2.756 435 I HA -0.158 4.012 4.170 -0.000 0.000 0.262 435 I C 1.545 177.696 176.117 0.057 0.000 1.225 435 I CA 0.791 62.121 61.300 0.050 0.000 1.472 435 I CB -0.259 37.759 38.000 0.030 0.000 1.094 435 I HN 0.152 nan 8.210 nan 0.000 0.454 436 S N -0.282 115.470 115.700 0.087 0.000 2.605 436 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 436 S C 0.203 174.887 174.600 0.140 0.000 0.958 436 S CA -0.474 57.779 58.200 0.087 0.000 0.919 436 S CB -0.255 62.998 63.200 0.088 0.000 0.780 436 S HN 0.269 nan 8.310 nan 0.000 0.507 437 F N 1.319 121.252 119.950 -0.028 0.000 2.520 437 F HA 0.713 5.240 4.527 0.000 0.000 0.322 437 F C 0.279 176.046 175.800 -0.055 0.000 1.103 437 F CA 0.717 58.687 58.000 -0.050 0.000 0.926 437 F CB 1.378 40.343 39.000 -0.059 0.000 1.154 437 F HN 0.407 nan 8.300 nan 0.000 0.453 438 G N 2.669 110.948 108.800 -0.868 0.000 2.371 438 G HA2 0.310 4.270 3.960 -0.000 0.000 0.663 438 G HA3 0.310 4.270 3.960 -0.000 0.000 0.663 438 G C -0.033 174.660 174.900 -0.346 0.000 1.311 438 G CA -0.224 44.494 45.100 -0.636 0.000 0.985 438 G HN 1.093 nan 8.290 nan 0.000 0.566 439 R N -0.536 119.811 120.500 -0.255 0.000 2.189 439 R HA 0.197 4.537 4.340 -0.000 0.000 0.218 439 R C 1.313 177.550 176.300 -0.104 0.000 1.074 439 R CA 2.194 58.194 56.100 -0.166 0.000 0.991 439 R CB -0.525 29.694 30.300 -0.135 0.000 0.883 439 R HN 0.935 nan 8.270 nan 0.000 0.457 440 D N 0.826 121.171 120.400 -0.092 0.000 2.470 440 D HA 0.033 4.672 4.640 -0.000 0.000 0.226 440 D C 0.463 176.748 176.300 -0.025 0.000 1.196 440 D CA -0.225 53.744 54.000 -0.052 0.000 0.979 440 D CB 0.807 41.579 40.800 -0.048 0.000 1.059 440 D HN 0.207 nan 8.370 nan 0.000 0.515 441 Q N 1.647 121.451 119.800 0.007 0.000 2.439 441 Q HA -0.111 4.229 4.340 -0.000 0.000 0.211 441 Q C 0.786 176.815 176.000 0.048 0.000 0.978 441 Q CA 0.730 56.581 55.803 0.081 0.000 0.897 441 Q CB 0.169 29.012 28.738 0.176 0.000 0.956 441 Q HN 0.575 nan 8.270 nan 0.000 0.483 442 D N 0.331 120.738 120.400 0.012 0.000 2.183 442 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 442 D C 1.278 177.557 176.300 -0.035 0.000 0.969 442 D CA 0.431 54.422 54.000 -0.016 0.000 0.842 442 D CB -0.004 40.791 40.800 -0.009 0.000 0.957 442 D HN 0.239 nan 8.370 nan 0.000 0.484 443 N N 1.013 119.697 118.700 -0.026 0.000 2.205 443 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 443 N C 1.608 177.099 175.510 -0.032 0.000 1.015 443 N CA 0.706 53.742 53.050 -0.024 0.000 0.862 443 N CB -0.017 38.459 38.487 -0.017 0.000 0.986 443 N HN 0.323 nan 8.380 nan 0.000 0.429 444 K N 0.442 120.815 120.400 -0.044 0.000 2.031 444 K HA 0.061 4.380 4.320 -0.000 0.000 0.205 444 K C 1.884 178.407 176.600 -0.130 0.000 1.049 444 K CA 0.521 56.770 56.287 -0.065 0.000 0.939 444 K CB 0.014 32.484 32.500 -0.049 0.000 0.717 444 K HN 0.016 nan 8.250 nan 0.000 0.438 445 I N 1.658 122.103 120.570 -0.210 0.000 2.248 445 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 445 I C 2.445 178.500 176.117 -0.104 0.000 1.107 445 I CA 1.411 62.584 61.300 -0.212 0.000 1.373 445 I CB -1.443 36.449 38.000 -0.180 0.000 1.055 445 I HN 0.136 nan 8.210 nan 0.000 0.418 446 A N 1.064 123.842 122.820 -0.069 0.000 1.877 446 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 446 A C 2.390 179.955 177.584 -0.031 0.000 1.186 446 A CA 1.399 53.412 52.037 -0.039 0.000 0.620 446 A CB -0.727 18.258 19.000 -0.025 0.000 0.822 446 A HN 0.370 nan 8.150 nan 0.000 0.443 447 I N -0.174 120.378 120.570 -0.029 0.000 2.163 447 I HA -0.324 3.845 4.170 -0.000 0.000 0.243 447 I C 2.567 178.669 176.117 -0.025 0.000 1.085 447 I CA 2.094 63.384 61.300 -0.017 0.000 1.347 447 I CB -0.392 37.605 38.000 -0.005 0.000 1.044 447 I HN 0.488 nan 8.210 nan 0.000 0.408 448 K N 1.479 121.855 120.400 -0.040 0.000 2.044 448 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 448 K C 1.731 178.310 176.600 -0.036 0.000 1.049 448 K CA 2.208 58.471 56.287 -0.039 0.000 0.927 448 K CB -0.190 32.277 32.500 -0.055 0.000 0.713 448 K HN 0.168 nan 8.250 nan 0.000 0.443 449 N N 0.002 118.680 118.700 -0.037 0.000 2.573 449 N HA -0.074 4.666 4.740 -0.000 0.000 0.187 449 N C 0.588 176.087 175.510 -0.019 0.000 1.107 449 N CA 1.165 54.199 53.050 -0.026 0.000 0.918 449 N CB -0.144 38.327 38.487 -0.026 0.000 0.966 449 N HN 0.522 nan 8.380 nan 0.000 0.448 450 C N -1.536 117.752 119.300 -0.020 0.000 2.638 450 C HA 0.403 4.863 4.460 -0.000 0.000 0.282 450 C C -0.227 174.749 174.990 -0.024 0.000 1.473 450 C CA -1.099 57.910 59.018 -0.015 0.000 1.781 450 C CB -0.859 26.877 27.740 -0.007 0.000 2.780 450 C HN 0.142 nan 8.230 nan 0.000 0.531 451 D N 0.846 121.222 120.400 -0.040 0.000 2.870 451 D HA -0.148 4.492 4.640 -0.000 0.000 0.228 451 D C 1.444 177.705 176.300 -0.065 0.000 1.147 451 D CA 1.298 55.256 54.000 -0.070 0.000 0.757 451 D CB -1.426 39.333 40.800 -0.069 0.000 1.091 451 D HN 0.741 nan 8.370 nan 0.000 0.429 452 G N -0.094 108.682 108.800 -0.041 0.000 2.469 452 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.220 452 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.220 452 G C 1.736 176.619 174.900 -0.029 0.000 1.136 452 G CA 1.143 46.230 45.100 -0.022 0.000 0.759 452 G HN 0.423 nan 8.290 nan 0.000 0.562 453 V N 1.604 121.486 119.914 -0.053 0.000 2.379 453 V HA -0.058 4.061 4.120 -0.000 0.000 0.245 453 V C 0.223 176.270 176.094 -0.080 0.000 1.044 453 V CA 1.869 64.144 62.300 -0.041 0.000 1.036 453 V CB -0.868 30.948 31.823 -0.011 0.000 0.664 453 V HN 0.274 nan 8.190 nan 0.000 0.453 454 P HA -0.081 nan 4.420 nan 0.000 0.217 454 P C 1.716 178.978 177.300 -0.063 0.000 1.151 454 P CA 1.789 64.784 63.100 -0.176 0.000 0.828 454 P CB -0.093 31.428 31.700 -0.298 0.000 0.788 455 A N -0.259 122.529 122.820 -0.053 0.000 1.858 455 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 455 A C 2.206 179.788 177.584 -0.003 0.000 1.190 455 A CA 1.550 53.576 52.037 -0.019 0.000 0.617 455 A CB -1.727 17.268 19.000 -0.009 0.000 0.827 455 A HN 0.089 nan 8.150 nan 0.000 0.443 456 L N -0.508 120.718 121.223 0.005 0.000 2.043 456 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 456 L C 2.529 179.416 176.870 0.027 0.000 1.075 456 L CA 1.276 56.130 54.840 0.023 0.000 0.752 456 L CB -0.561 41.520 42.059 0.037 0.000 0.891 456 L HN 0.264 nan 8.230 nan 0.000 0.432 457 V N -0.484 119.447 119.914 0.029 0.000 2.407 457 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 457 V C 2.636 178.750 176.094 0.033 0.000 1.055 457 V CA 1.688 64.015 62.300 0.045 0.000 1.049 457 V CB -0.577 31.288 31.823 0.069 0.000 0.662 457 V HN 0.408 nan 8.190 nan 0.000 0.455 458 R N -0.721 119.789 120.500 0.016 0.000 2.092 458 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 458 R C 2.202 178.494 176.300 -0.013 0.000 1.119 458 R CA 1.309 57.413 56.100 0.007 0.000 0.970 458 R CB -0.210 30.090 30.300 0.000 0.000 0.864 458 R HN 0.414 nan 8.270 nan 0.000 0.440 459 L N 0.755 121.963 121.223 -0.026 0.000 2.044 459 L HA -0.100 4.239 4.340 -0.000 0.000 0.205 459 L C 2.008 178.858 176.870 -0.034 0.000 1.075 459 L CA 1.389 56.185 54.840 -0.072 0.000 0.747 459 L CB -0.706 41.302 42.059 -0.085 0.000 0.903 459 L HN 0.188 nan 8.230 nan 0.000 0.435 460 L N -0.145 121.085 121.223 0.013 0.000 2.051 460 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 460 L C 2.621 179.516 176.870 0.043 0.000 1.076 460 L CA 1.769 56.637 54.840 0.046 0.000 0.758 460 L CB -0.751 41.346 42.059 0.063 0.000 0.890 460 L HN 0.256 nan 8.230 nan 0.000 0.433 461 R N 0.498 121.016 120.500 0.029 0.000 2.159 461 R HA -0.158 4.181 4.340 -0.000 0.000 0.237 461 R C 1.855 178.167 176.300 0.020 0.000 1.131 461 R CA 1.738 57.854 56.100 0.026 0.000 0.982 461 R CB -0.504 29.809 30.300 0.022 0.000 0.868 461 R HN 0.666 nan 8.270 nan 0.000 0.453 462 K N -0.785 119.619 120.400 0.006 0.000 2.374 462 K HA 0.331 4.650 4.320 -0.000 0.000 0.202 462 K C 0.383 176.995 176.600 0.020 0.000 1.040 462 K CA 0.015 56.306 56.287 0.006 0.000 1.085 462 K CB 0.624 33.115 32.500 -0.015 0.000 0.873 462 K HN -0.098 nan 8.250 nan 0.000 0.539 463 A N 1.886 124.726 122.820 0.033 0.000 2.520 463 A HA 0.099 4.418 4.320 -0.000 0.000 0.235 463 A C 0.594 178.249 177.584 0.119 0.000 1.065 463 A CA -0.173 51.913 52.037 0.082 0.000 0.764 463 A CB 0.266 19.333 19.000 0.112 0.000 1.002 463 A HN 0.383 nan 8.150 nan 0.000 0.502 464 R N 0.091 120.678 120.500 0.146 0.000 2.513 464 R HA 0.140 4.480 4.340 -0.000 0.000 0.245 464 R C -0.850 175.589 176.300 0.231 0.000 0.908 464 R CA 0.069 56.267 56.100 0.163 0.000 1.023 464 R CB 0.471 30.844 30.300 0.122 0.000 1.338 464 R HN 0.796 nan 8.270 nan 0.000 0.575 465 D N 0.448 120.970 120.400 0.204 0.000 2.299 465 D HA 0.151 4.791 4.640 -0.000 0.000 0.243 465 D C 0.797 177.152 176.300 0.092 0.000 0.982 465 D CA -0.534 53.561 54.000 0.158 0.000 0.924 465 D CB 2.008 42.851 40.800 0.072 0.000 1.238 465 D HN -0.216 nan 8.370 nan 0.000 0.484 466 M N 1.136 120.614 119.600 -0.203 0.000 2.132 466 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 466 M C 1.437 177.571 176.300 -0.277 0.000 1.065 466 M CA 1.696 56.608 55.300 -0.647 0.000 1.122 466 M CB -0.004 31.909 32.600 -1.144 0.000 1.365 466 M HN 0.361 nan 8.290 nan 0.000 0.411 467 D N 0.724 121.020 120.400 -0.174 0.000 2.104 467 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 467 D C 1.919 178.204 176.300 -0.025 0.000 0.994 467 D CA 1.614 55.556 54.000 -0.097 0.000 0.830 467 D CB -1.126 39.633 40.800 -0.069 0.000 0.959 467 D HN 0.433 nan 8.370 nan 0.000 0.452 468 L N 1.013 122.251 121.223 0.025 0.000 2.017 468 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 468 L C 2.334 179.252 176.870 0.081 0.000 1.073 468 L CA 2.222 57.107 54.840 0.076 0.000 0.745 468 L CB -1.161 40.973 42.059 0.124 0.000 0.894 468 L HN 0.074 nan 8.230 nan 0.000 0.432 469 T N -0.695 113.919 114.554 0.100 0.000 2.635 469 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 469 T C 1.757 176.518 174.700 0.101 0.000 1.040 469 T CA 1.431 63.621 62.100 0.150 0.000 1.156 469 T CB -0.352 68.700 68.868 0.307 0.000 0.863 469 T HN 0.332 nan 8.240 nan 0.000 0.430 470 E N 0.604 120.822 120.200 0.030 0.000 2.086 470 E HA -0.152 4.198 4.350 -0.000 0.000 0.205 470 E C 2.395 179.026 176.600 0.052 0.000 1.027 470 E CA 1.214 57.623 56.400 0.016 0.000 0.830 470 E CB -0.589 29.083 29.700 -0.046 0.000 0.751 470 E HN 0.349 nan 8.360 nan 0.000 0.456 471 V N 1.206 121.148 119.914 0.046 0.000 2.379 471 V HA -0.223 3.896 4.120 -0.000 0.000 0.245 471 V C 2.523 178.663 176.094 0.077 0.000 1.044 471 V CA 1.454 63.786 62.300 0.054 0.000 1.036 471 V CB -0.430 31.421 31.823 0.046 0.000 0.664 471 V HN 0.211 nan 8.190 nan 0.000 0.453 472 I N 1.271 121.892 120.570 0.084 0.000 2.099 472 I HA -0.277 3.893 4.170 -0.000 0.000 0.239 472 I C 2.850 179.032 176.117 0.108 0.000 1.066 472 I CA 2.270 63.624 61.300 0.090 0.000 1.324 472 I CB -1.071 36.982 38.000 0.087 0.000 1.037 472 I HN 0.510 nan 8.210 nan 0.000 0.401 473 T N -0.967 113.657 114.554 0.117 0.000 2.759 473 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 473 T C 1.957 176.772 174.700 0.191 0.000 1.042 473 T CA 1.265 63.444 62.100 0.132 0.000 1.140 473 T CB -1.208 67.731 68.868 0.118 0.000 0.864 473 T HN 0.467 nan 8.240 nan 0.000 0.455 474 G N 0.971 109.886 108.800 0.191 0.000 2.422 474 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 474 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 474 G C 1.678 176.697 174.900 0.199 0.000 1.140 474 G CA 1.218 46.463 45.100 0.243 0.000 0.775 474 G HN 0.541 nan 8.290 nan 0.000 0.545 475 T N 1.411 116.051 114.554 0.144 0.000 2.737 475 T HA 0.000 4.350 4.350 -0.000 0.000 0.265 475 T C 2.424 177.215 174.700 0.151 0.000 1.038 475 T CA 0.701 62.874 62.100 0.123 0.000 1.144 475 T CB -0.206 68.717 68.868 0.093 0.000 0.866 475 T HN 0.137 nan 8.240 nan 0.000 0.434 476 L N -0.439 120.879 121.223 0.159 0.000 2.042 476 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 476 L C 2.541 179.563 176.870 0.254 0.000 1.076 476 L CA 1.443 56.382 54.840 0.165 0.000 0.749 476 L CB -0.486 41.652 42.059 0.132 0.000 0.893 476 L HN 0.401 nan 8.230 nan 0.000 0.432 477 W N 1.614 122.949 121.300 0.058 0.000 2.333 477 W HA -0.211 4.449 4.660 -0.001 0.000 0.316 477 W C 2.502 179.067 176.519 0.077 0.000 1.215 477 W CA 1.569 58.950 57.345 0.060 0.000 1.278 477 W CB -0.795 28.698 29.460 0.054 0.000 1.154 477 W HN 0.192 nan 8.180 nan 0.000 0.486 478 N N 0.350 119.172 118.700 0.204 0.000 2.061 478 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 478 N C 1.972 177.558 175.510 0.126 0.000 1.030 478 N CA 2.217 55.324 53.050 0.095 0.000 0.856 478 N CB -1.098 37.459 38.487 0.116 0.000 1.023 478 N HN 0.235 nan 8.380 nan 0.000 0.424 479 L N 0.697 122.005 121.223 0.141 0.000 2.131 479 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 479 L C 2.217 179.175 176.870 0.148 0.000 1.092 479 L CA 1.134 56.045 54.840 0.119 0.000 0.759 479 L CB -0.470 41.645 42.059 0.093 0.000 0.903 479 L HN 0.243 nan 8.230 nan 0.000 0.435 480 S N -1.161 114.651 115.700 0.186 0.000 2.507 480 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 480 S C 1.995 176.701 174.600 0.177 0.000 0.988 480 S CA 0.793 59.104 58.200 0.185 0.000 0.944 480 S CB -0.466 62.865 63.200 0.219 0.000 0.762 480 S HN 0.514 nan 8.310 nan 0.000 0.526 481 S N -0.030 115.770 115.700 0.167 0.000 2.555 481 S HA -0.018 4.452 4.470 -0.000 0.000 0.230 481 S C 0.383 175.039 174.600 0.094 0.000 0.978 481 S CA 0.017 58.285 58.200 0.114 0.000 0.934 481 S CB -0.773 62.464 63.200 0.062 0.000 0.766 481 S HN 0.823 nan 8.310 nan 0.000 0.533 482 H N 0.656 119.749 119.070 0.037 0.000 2.511 482 H HA 0.351 4.906 4.556 -0.001 0.000 0.328 482 H C 0.487 175.828 175.328 0.021 0.000 1.044 482 H CA -0.591 55.468 56.048 0.019 0.000 1.212 482 H CB 0.779 30.549 29.762 0.014 0.000 1.428 482 H HN -0.032 nan 8.280 nan 0.000 0.483 483 D N 2.482 122.870 120.400 -0.020 0.000 2.133 483 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 483 D C 1.421 177.846 176.300 0.209 0.000 1.001 483 D CA 1.772 55.817 54.000 0.075 0.000 0.844 483 D CB 0.168 40.954 40.800 -0.024 0.000 0.944 483 D HN 0.548 nan 8.370 nan 0.000 0.447 484 S N 0.114 116.074 115.700 0.433 0.000 2.493 484 S HA -0.076 4.394 4.470 -0.000 0.000 0.243 484 S C 1.901 176.573 174.600 0.119 0.000 0.991 484 S CA 0.442 58.780 58.200 0.230 0.000 0.957 484 S CB 0.013 63.318 63.200 0.175 0.000 0.756 484 S HN 0.349 nan 8.310 nan 0.000 0.521 485 I N -0.030 120.629 120.570 0.149 0.000 4.181 485 I HA 0.077 4.247 4.170 -0.000 0.000 0.331 485 I C 1.724 177.893 176.117 0.088 0.000 1.312 485 I CA 0.026 61.372 61.300 0.076 0.000 1.146 485 I CB 0.023 38.048 38.000 0.042 0.000 1.074 485 I HN 0.106 nan 8.210 nan 0.000 0.402 486 K N 1.093 121.551 120.400 0.097 0.000 2.002 486 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 486 K C 1.995 178.627 176.600 0.053 0.000 1.048 486 K CA 1.235 57.566 56.287 0.073 0.000 0.930 486 K CB -0.229 32.308 32.500 0.062 0.000 0.714 486 K HN 0.162 nan 8.250 nan 0.000 0.438 487 M N 1.361 120.989 119.600 0.046 0.000 2.267 487 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 487 M C 2.072 178.395 176.300 0.039 0.000 1.063 487 M CA 1.429 56.746 55.300 0.029 0.000 1.090 487 M CB -0.790 31.823 32.600 0.022 0.000 1.392 487 M HN 0.155 nan 8.290 nan 0.000 0.422 488 E N 0.767 121.010 120.200 0.072 0.000 2.031 488 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 488 E C 1.871 178.566 176.600 0.158 0.000 0.994 488 E CA 1.508 57.987 56.400 0.132 0.000 0.800 488 E CB -0.289 29.479 29.700 0.113 0.000 0.752 488 E HN 0.526 nan 8.360 nan 0.000 0.447 489 I N -0.328 120.303 120.570 0.102 0.000 2.226 489 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 489 I C 2.211 178.355 176.117 0.045 0.000 1.100 489 I CA 0.663 62.016 61.300 0.089 0.000 1.374 489 I CB -0.132 37.913 38.000 0.075 0.000 1.057 489 I HN 0.068 nan 8.210 nan 0.000 0.413 490 V N 0.736 120.658 119.914 0.013 0.000 2.287 490 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 490 V C 2.047 178.091 176.094 -0.084 0.000 1.053 490 V CA 2.077 64.353 62.300 -0.039 0.000 1.027 490 V CB -0.649 31.154 31.823 -0.034 0.000 0.646 490 V HN 0.409 nan 8.190 nan 0.000 0.447 491 D N -1.066 119.279 120.400 -0.091 0.000 2.144 491 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 491 D C 1.941 178.040 176.300 -0.335 0.000 0.984 491 D CA 1.633 55.494 54.000 -0.230 0.000 0.834 491 D CB -0.130 40.484 40.800 -0.310 0.000 0.955 491 D HN 0.645 nan 8.370 nan 0.000 0.465 492 H N -1.453 117.616 119.070 -0.001 0.000 2.885 492 H HA 0.446 5.001 4.556 -0.001 0.000 0.260 492 H C 1.300 176.639 175.328 0.017 0.000 0.985 492 H CA 0.581 56.639 56.048 0.016 0.000 1.210 492 H CB 0.879 30.654 29.762 0.022 0.000 1.466 492 H HN 0.076 nan 8.280 nan 0.000 0.493 493 A N 0.234 123.115 122.820 0.101 0.000 2.324 493 A HA 0.146 4.466 4.320 -0.000 0.000 0.220 493 A C 1.689 179.284 177.584 0.019 0.000 1.209 493 A CA -0.076 52.004 52.037 0.072 0.000 0.918 493 A CB -0.048 18.997 19.000 0.076 0.000 0.959 493 A HN 0.241 nan 8.150 nan 0.000 0.507 494 L N 0.140 121.330 121.223 -0.056 0.000 1.955 494 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 494 L C 2.260 179.081 176.870 -0.083 0.000 1.072 494 L CA 2.401 57.167 54.840 -0.124 0.000 0.755 494 L CB -0.852 41.050 42.059 -0.262 0.000 0.888 494 L HN 0.503 nan 8.230 nan 0.000 0.432 495 H N -0.198 118.879 119.070 0.013 0.000 2.352 495 H HA -0.058 4.497 4.556 -0.000 0.000 0.299 495 H C 2.132 177.468 175.328 0.014 0.000 1.097 495 H CA 1.585 57.639 56.048 0.010 0.000 1.311 495 H CB -0.653 29.114 29.762 0.009 0.000 1.377 495 H HN 0.559 nan 8.280 nan 0.000 0.504 496 A N 0.904 123.805 122.820 0.136 0.000 1.897 496 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 496 A C 2.751 180.375 177.584 0.067 0.000 1.181 496 A CA 0.822 52.913 52.037 0.090 0.000 0.620 496 A CB -0.807 18.243 19.000 0.082 0.000 0.821 496 A HN 0.262 nan 8.150 nan 0.000 0.443 497 L N -0.542 120.715 121.223 0.056 0.000 2.042 497 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 497 L C 2.800 179.691 176.870 0.035 0.000 1.076 497 L CA 1.828 56.694 54.840 0.044 0.000 0.749 497 L CB -0.936 41.138 42.059 0.026 0.000 0.893 497 L HN 0.347 nan 8.230 nan 0.000 0.432 498 T N -1.148 113.426 114.554 0.033 0.000 2.701 498 T HA -0.171 4.179 4.350 -0.000 0.000 0.263 498 T C 1.482 176.197 174.700 0.026 0.000 1.040 498 T CA 1.599 63.715 62.100 0.025 0.000 1.147 498 T CB -0.198 68.693 68.868 0.039 0.000 0.865 498 T HN 0.262 nan 8.240 nan 0.000 0.426 499 D N 0.409 120.833 120.400 0.040 0.000 2.162 499 D HA -0.014 4.626 4.640 -0.000 0.000 0.203 499 D C 2.395 178.684 176.300 -0.019 0.000 0.967 499 D CA 0.705 54.715 54.000 0.017 0.000 0.840 499 D CB -0.032 40.782 40.800 0.024 0.000 0.972 499 D HN 0.333 nan 8.370 nan 0.000 0.482 500 E N -0.217 119.981 120.200 -0.003 0.000 2.140 500 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 500 E C 2.004 178.582 176.600 -0.037 0.000 0.973 500 E CA 0.358 56.746 56.400 -0.021 0.000 0.829 500 E CB 0.418 30.133 29.700 0.025 0.000 0.781 500 E HN 0.169 nan 8.360 nan 0.000 0.466 501 V N 1.290 121.217 119.914 0.021 0.000 2.868 501 V HA -0.040 4.079 4.120 -0.000 0.000 0.227 501 V C 2.306 178.445 176.094 0.076 0.000 1.136 501 V CA 0.186 62.548 62.300 0.103 0.000 1.206 501 V CB -0.303 31.611 31.823 0.152 0.000 0.997 501 V HN 0.056 nan 8.190 nan 0.000 0.505 502 I N 0.856 121.455 120.570 0.049 0.000 2.091 502 I HA -0.262 3.907 4.170 -0.000 0.000 0.239 502 I C 2.526 178.653 176.117 0.018 0.000 1.061 502 I CA 2.153 63.475 61.300 0.036 0.000 1.317 502 I CB -0.992 37.010 38.000 0.002 0.000 1.031 502 I HN 0.247 nan 8.210 nan 0.000 0.401 503 I N 1.208 121.781 120.570 0.005 0.000 2.076 503 I HA -0.220 3.950 4.170 -0.000 0.000 0.237 503 I C -0.017 176.080 176.117 -0.033 0.000 1.059 503 I CA 1.862 63.195 61.300 0.055 0.000 1.317 503 I CB -2.690 35.376 38.000 0.110 0.000 1.037 503 I HN 0.146 nan 8.210 nan 0.000 0.398 504 P HA -0.190 nan 4.420 nan 0.000 0.215 504 P C 1.364 178.430 177.300 -0.390 0.000 1.163 504 P CA 1.975 64.854 63.100 -0.367 0.000 0.894 504 P CB -0.253 31.059 31.700 -0.647 0.000 0.791 505 H N -1.630 117.342 119.070 -0.164 0.000 2.551 505 H HA 0.069 4.624 4.556 -0.000 0.000 0.266 505 H C 2.136 177.459 175.328 -0.008 0.000 0.964 505 H CA 0.883 56.829 56.048 -0.169 0.000 1.180 505 H CB -0.192 29.423 29.762 -0.245 0.000 1.408 505 H HN 0.186 nan 8.280 nan 0.000 0.563 506 S N -0.296 115.472 115.700 0.112 0.000 2.382 506 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 506 S C 2.105 176.811 174.600 0.176 0.000 1.027 506 S CA 0.955 59.258 58.200 0.170 0.000 0.991 506 S CB -0.318 62.971 63.200 0.148 0.000 0.823 506 S HN 0.623 nan 8.310 nan 0.000 0.469 507 G N -0.279 108.532 108.800 0.019 0.000 2.176 507 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 507 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 507 G C -0.192 174.409 174.900 -0.498 0.000 0.986 507 G CA 0.000 45.059 45.100 -0.070 0.000 0.643 507 G HN 0.731 nan 8.290 nan 0.000 0.522 508 W N 1.209 122.017 121.300 -0.821 0.000 2.161 508 W HA 0.662 5.322 4.660 -0.000 0.000 0.344 508 W C 0.153 176.354 176.519 -0.529 0.000 1.262 508 W CA -0.046 56.646 57.345 -1.088 0.000 1.270 508 W CB 0.652 29.715 29.460 -0.663 0.000 1.126 508 W HN 0.138 nan 8.180 nan 0.000 0.598 509 E N 1.936 121.134 120.200 -1.671 0.000 2.311 509 E HA 0.241 4.591 4.350 -0.000 0.000 0.281 509 E C 1.026 176.631 176.600 -1.659 0.000 0.905 509 E CA -0.283 55.230 56.400 -1.478 0.000 0.778 509 E CB 1.465 30.733 29.700 -0.719 0.000 1.240 509 E HN 0.553 nan 8.360 nan 0.000 0.410 510 R N 2.452 122.003 120.500 -1.581 0.000 2.119 510 R HA -0.153 4.187 4.340 -0.000 0.000 0.246 510 R C 0.939 177.002 176.300 -0.394 0.000 1.146 510 R CA 1.726 57.420 56.100 -0.676 0.000 0.962 510 R CB -0.739 29.395 30.300 -0.276 0.000 0.863 510 R HN 0.420 nan 8.270 nan 0.000 0.442 519 R N -0.370 120.112 120.500 -0.030 0.000 2.573 519 R HA 0.334 4.674 4.340 -0.000 0.000 0.224 519 R C -0.012 176.359 176.300 0.118 0.000 0.904 519 R CA 0.450 56.560 56.100 0.016 0.000 0.995 519 R CB 0.452 30.772 30.300 0.033 0.000 1.430 519 R HN 0.367 nan 8.270 nan 0.000 0.631 520 H N -0.641 118.466 119.070 0.062 0.000 2.974 520 H HA 0.373 4.929 4.556 -0.000 0.000 0.366 520 H C -1.156 174.258 175.328 0.145 0.000 1.155 520 H CA -0.913 55.211 56.048 0.125 0.000 1.186 520 H CB 1.539 31.358 29.762 0.095 0.000 1.799 520 H HN 0.066 nan 8.280 nan 0.000 0.541 521 I N 3.495 124.465 120.570 0.667 0.000 2.754 521 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 521 I C -0.605 175.692 176.117 0.299 0.000 1.166 521 I CA 0.620 62.176 61.300 0.426 0.000 1.417 521 I CB 0.171 38.389 38.000 0.363 0.000 1.382 521 I HN 0.875 nan 8.210 nan 0.000 0.588 522 E N 5.175 125.517 120.200 0.236 0.000 2.437 522 E HA 0.249 4.599 4.350 -0.000 0.000 0.280 522 E C -1.493 175.308 176.600 0.334 0.000 1.044 522 E CA -0.774 55.770 56.400 0.240 0.000 0.826 522 E CB 0.364 30.211 29.700 0.244 0.000 1.358 522 E HN 0.572 nan 8.360 nan 0.000 0.459 523 W N 0.546 121.809 121.300 -0.061 0.000 5.563 523 W HA -0.152 4.507 4.660 -0.001 0.000 0.396 523 W C 0.443 176.918 176.519 -0.073 0.000 1.519 523 W CA 0.788 58.045 57.345 -0.146 0.000 0.953 523 W CB -2.438 26.759 29.460 -0.438 0.000 2.691 523 W HN 0.854 nan 8.180 nan 0.000 1.444 524 E N -0.340 119.948 120.200 0.147 0.000 2.130 524 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 524 E C 2.200 178.844 176.600 0.074 0.000 0.998 524 E CA 2.015 58.477 56.400 0.104 0.000 0.806 524 E CB -0.501 29.246 29.700 0.078 0.000 0.738 524 E HN 0.271 nan 8.360 nan 0.000 0.459 525 S N -0.572 115.155 115.700 0.045 0.000 2.343 525 S HA -0.150 4.319 4.470 -0.000 0.000 0.219 525 S C 2.055 176.688 174.600 0.055 0.000 1.033 525 S CA 1.223 59.446 58.200 0.038 0.000 1.014 525 S CB -0.370 62.827 63.200 -0.005 0.000 0.915 525 S HN 0.122 nan 8.310 nan 0.000 0.435 526 V N 2.617 122.568 119.914 0.061 0.000 2.250 526 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 526 V C 2.411 178.561 176.094 0.093 0.000 1.060 526 V CA 2.230 64.597 62.300 0.111 0.000 1.030 526 V CB -0.858 31.100 31.823 0.224 0.000 0.643 526 V HN 0.480 nan 8.190 nan 0.000 0.445 527 L N -0.474 120.812 121.223 0.105 0.000 2.013 527 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 527 L C 2.622 179.470 176.870 -0.037 0.000 1.073 527 L CA 2.281 57.156 54.840 0.060 0.000 0.753 527 L CB -1.168 40.945 42.059 0.089 0.000 0.890 527 L HN 0.387 nan 8.230 nan 0.000 0.432 528 T N -0.608 113.920 114.554 -0.042 0.000 2.674 528 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 528 T C 1.696 176.152 174.700 -0.407 0.000 1.039 528 T CA 1.547 63.558 62.100 -0.148 0.000 1.150 528 T CB -0.372 68.481 68.868 -0.024 0.000 0.864 528 T HN 0.295 nan 8.240 nan 0.000 0.427 529 N N 1.013 119.583 118.700 -0.216 0.000 2.037 529 N HA -0.121 4.619 4.740 -0.000 0.000 0.196 529 N C 2.067 177.328 175.510 -0.415 0.000 1.034 529 N CA 1.816 54.730 53.050 -0.226 0.000 0.861 529 N CB -1.029 37.533 38.487 0.124 0.000 1.039 529 N HN 0.392 nan 8.380 nan 0.000 0.427 530 T N 0.870 115.302 114.554 -0.203 0.000 2.701 530 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 530 T C 1.975 176.534 174.700 -0.234 0.000 1.040 530 T CA 1.465 63.477 62.100 -0.146 0.000 1.147 530 T CB -0.497 68.352 68.868 -0.031 0.000 0.865 530 T HN 0.378 nan 8.240 nan 0.000 0.426 531 A N 1.331 124.007 122.820 -0.241 0.000 1.978 531 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 531 A C 2.545 179.913 177.584 -0.360 0.000 1.170 531 A CA 1.893 53.795 52.037 -0.225 0.000 0.636 531 A CB -1.310 17.593 19.000 -0.161 0.000 0.810 531 A HN 0.520 nan 8.150 nan 0.000 0.448 532 G N -1.092 107.268 108.800 -0.734 0.000 2.404 532 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 532 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 532 G C 1.759 176.264 174.900 -0.659 0.000 1.174 532 G CA 1.161 45.625 45.100 -1.060 0.000 0.780 532 G HN 0.573 nan 8.290 nan 0.000 0.537 533 C N 0.430 119.370 119.300 -0.599 0.000 2.376 533 C HA -0.068 4.392 4.460 -0.000 0.000 0.275 533 C C 2.984 177.946 174.990 -0.047 0.000 1.200 533 C CA 1.294 60.252 59.018 -0.100 0.000 1.756 533 C CB -1.131 26.591 27.740 -0.030 0.000 2.050 533 C HN 0.424 nan 8.230 nan 0.000 0.460 534 L N 0.315 121.482 121.223 -0.094 0.000 2.093 534 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 534 L C 3.029 179.879 176.870 -0.033 0.000 1.085 534 L CA 1.579 56.389 54.840 -0.050 0.000 0.755 534 L CB -0.942 41.083 42.059 -0.058 0.000 0.904 534 L HN 0.395 nan 8.230 nan 0.000 0.435 535 R N 0.807 121.274 120.500 -0.054 0.000 2.094 535 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 535 R C 2.013 178.327 176.300 0.024 0.000 1.137 535 R CA 2.172 58.263 56.100 -0.015 0.000 0.943 535 R CB -0.405 29.883 30.300 -0.020 0.000 0.850 535 R HN 0.383 nan 8.270 nan 0.000 0.433 536 N N 0.354 119.090 118.700 0.060 0.000 2.069 536 N HA -0.152 4.587 4.740 -0.000 0.000 0.191 536 N C 1.728 177.274 175.510 0.060 0.000 1.031 536 N CA 1.812 54.920 53.050 0.097 0.000 0.852 536 N CB -0.398 38.202 38.487 0.188 0.000 1.018 536 N HN 0.320 nan 8.380 nan 0.000 0.423 537 V N -1.298 118.645 119.914 0.048 0.000 3.380 537 V HA 0.084 4.203 4.120 -0.000 0.000 0.268 537 V C 1.363 177.466 176.094 0.015 0.000 1.168 537 V CA 1.423 63.743 62.300 0.035 0.000 1.156 537 V CB -0.685 31.157 31.823 0.032 0.000 0.785 537 V HN 0.310 nan 8.190 nan 0.000 0.487 538 S N 0.119 115.824 115.700 0.008 0.000 2.568 538 S HA 0.112 4.582 4.470 -0.000 0.000 0.232 538 S C 1.668 176.260 174.600 -0.013 0.000 0.975 538 S CA 0.302 58.502 58.200 -0.000 0.000 0.949 538 S CB 0.047 63.248 63.200 0.002 0.000 0.829 538 S HN 0.826 nan 8.310 nan 0.000 0.479 539 S N 1.342 117.034 115.700 -0.014 0.000 2.453 539 S HA 0.095 4.565 4.470 -0.000 0.000 0.231 539 S C 1.246 175.802 174.600 -0.073 0.000 1.005 539 S CA 0.779 58.957 58.200 -0.037 0.000 0.949 539 S CB -0.237 62.953 63.200 -0.018 0.000 0.774 539 S HN 0.642 nan 8.310 nan 0.000 0.510 540 E N -0.623 119.544 120.200 -0.054 0.000 2.608 540 E HA 0.275 4.625 4.350 -0.000 0.000 0.204 540 E C 0.041 176.618 176.600 -0.039 0.000 0.884 540 E CA -0.328 56.030 56.400 -0.070 0.000 1.533 540 E CB 0.685 30.351 29.700 -0.055 0.000 1.559 540 E HN 0.261 nan 8.360 nan 0.000 0.864 541 R N 0.913 121.404 120.500 -0.015 0.000 2.441 541 R HA 0.216 4.556 4.340 -0.000 0.000 0.284 541 R C 1.169 177.476 176.300 0.011 0.000 1.070 541 R CA 0.201 56.300 56.100 -0.001 0.000 1.047 541 R CB 1.220 31.520 30.300 0.000 0.000 1.016 541 R HN -0.020 nan 8.270 nan 0.000 0.477 542 S N 2.149 117.858 115.700 0.014 0.000 2.338 542 S HA -0.166 4.303 4.470 -0.000 0.000 0.218 542 S C 1.211 175.809 174.600 -0.004 0.000 1.032 542 S CA 1.669 59.879 58.200 0.017 0.000 0.999 542 S CB 0.055 63.258 63.200 0.005 0.000 0.905 542 S HN 0.741 nan 8.310 nan 0.000 0.439 543 E N 0.822 121.015 120.200 -0.012 0.000 2.489 543 E HA 0.454 4.804 4.350 -0.000 0.000 0.193 543 E C 1.592 178.179 176.600 -0.021 0.000 1.057 543 E CA 0.601 56.988 56.400 -0.021 0.000 0.866 543 E CB -0.227 29.459 29.700 -0.023 0.000 0.916 543 E HN 0.511 nan 8.360 nan 0.000 0.500 544 A N 1.747 124.558 122.820 -0.014 0.000 1.874 544 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 544 A C 2.202 179.778 177.584 -0.014 0.000 1.189 544 A CA 0.990 53.017 52.037 -0.016 0.000 0.615 544 A CB -0.256 18.740 19.000 -0.007 0.000 0.830 544 A HN 0.124 nan 8.150 nan 0.000 0.443 545 R N -0.789 119.710 120.500 -0.002 0.000 2.091 545 R HA -0.148 4.191 4.340 -0.000 0.000 0.238 545 R C 2.541 178.833 176.300 -0.013 0.000 1.136 545 R CA 1.708 57.812 56.100 0.006 0.000 0.959 545 R CB -0.300 30.019 30.300 0.032 0.000 0.856 545 R HN 0.598 nan 8.270 nan 0.000 0.437 546 R N 1.301 121.783 120.500 -0.029 0.000 2.062 546 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 546 R C 1.950 178.232 176.300 -0.029 0.000 1.136 546 R CA 1.701 57.773 56.100 -0.047 0.000 0.948 546 R CB -0.000 30.267 30.300 -0.054 0.000 0.845 546 R HN -0.000 nan 8.270 nan 0.000 0.430 547 K N 0.348 120.731 120.400 -0.028 0.000 2.009 547 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 547 K C 2.128 178.709 176.600 -0.032 0.000 1.049 547 K CA 1.861 58.128 56.287 -0.033 0.000 0.929 547 K CB -0.222 32.244 32.500 -0.058 0.000 0.714 547 K HN 0.156 nan 8.250 nan 0.000 0.440 548 L N 0.718 121.922 121.223 -0.033 0.000 1.970 548 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 548 L C 2.692 179.565 176.870 0.005 0.000 1.071 548 L CA 1.846 56.671 54.840 -0.026 0.000 0.751 548 L CB -0.668 41.379 42.059 -0.021 0.000 0.889 548 L HN 0.305 nan 8.230 nan 0.000 0.432 549 R N 0.757 121.271 120.500 0.022 0.000 2.148 549 R HA -0.151 4.189 4.340 -0.000 0.000 0.227 549 R C 1.391 177.773 176.300 0.137 0.000 1.103 549 R CA 1.485 57.624 56.100 0.065 0.000 0.983 549 R CB -0.294 30.044 30.300 0.062 0.000 0.874 549 R HN 0.445 nan 8.270 nan 0.000 0.451 550 E N 0.330 120.599 120.200 0.115 0.000 2.465 550 E HA 0.012 4.361 4.350 -0.000 0.000 0.191 550 E C -0.340 176.341 176.600 0.134 0.000 1.053 550 E CA -0.298 56.219 56.400 0.194 0.000 0.869 550 E CB 0.401 30.174 29.700 0.122 0.000 0.977 550 E HN 0.243 nan 8.360 nan 0.000 0.483 551 C N 3.079 122.431 119.300 0.086 0.000 2.383 551 C HA 0.073 4.533 4.460 -0.000 0.000 0.350 551 C C -0.172 174.851 174.990 0.055 0.000 1.173 551 C CA -1.094 57.975 59.018 0.086 0.000 1.645 551 C CB -1.648 26.115 27.740 0.039 0.000 2.221 551 C HN 0.284 nan 8.230 nan 0.000 0.528 552 D N 4.092 124.529 120.400 0.062 0.000 2.658 552 D HA 0.361 5.001 4.640 -0.000 0.000 0.230 552 D C 1.330 177.624 176.300 -0.009 0.000 1.118 552 D CA 1.865 55.878 54.000 0.022 0.000 0.848 552 D CB 0.243 41.067 40.800 0.040 0.000 1.160 552 D HN 1.037 nan 8.370 nan 0.000 0.497 553 G N 1.371 110.110 108.800 -0.103 0.000 2.336 553 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.233 553 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.233 553 G C 0.941 175.597 174.900 -0.407 0.000 1.053 553 G CA 0.326 45.247 45.100 -0.298 0.000 0.625 553 G HN 0.505 nan 8.290 nan 0.000 0.511 554 L N 1.596 122.698 121.223 -0.201 0.000 1.970 554 L HA 0.070 4.410 4.340 -0.000 0.000 0.212 554 L C 2.916 179.652 176.870 -0.224 0.000 1.071 554 L CA 3.116 57.855 54.840 -0.168 0.000 0.751 554 L CB -0.904 41.108 42.059 -0.078 0.000 0.889 554 L HN 0.365 nan 8.230 nan 0.000 0.432 555 V N 0.190 119.985 119.914 -0.198 0.000 2.307 555 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 555 V C 2.228 178.146 176.094 -0.294 0.000 1.045 555 V CA 1.944 64.137 62.300 -0.178 0.000 1.024 555 V CB -0.964 30.795 31.823 -0.106 0.000 0.651 555 V HN 0.500 nan 8.190 nan 0.000 0.449 556 D N 1.071 121.195 120.400 -0.460 0.000 2.154 556 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 556 D C 2.111 177.927 176.300 -0.807 0.000 1.003 556 D CA 1.974 55.549 54.000 -0.709 0.000 0.849 556 D CB -0.376 39.706 40.800 -1.196 0.000 0.942 556 D HN 0.484 nan 8.370 nan 0.000 0.446 557 A N 0.021 122.329 122.820 -0.855 0.000 1.929 557 A HA -0.029 4.290 4.320 -0.000 0.000 0.216 557 A C 2.206 179.715 177.584 -0.126 0.000 1.176 557 A CA 0.654 52.406 52.037 -0.474 0.000 0.628 557 A CB -0.694 18.118 19.000 -0.314 0.000 0.816 557 A HN 0.174 nan 8.150 nan 0.000 0.444 558 L N -0.319 120.816 121.223 -0.147 0.000 1.990 558 L HA -0.241 4.098 4.340 -0.000 0.000 0.213 558 L C 2.532 179.382 176.870 -0.034 0.000 1.072 558 L CA 1.639 56.442 54.840 -0.061 0.000 0.755 558 L CB -0.575 41.444 42.059 -0.067 0.000 0.889 558 L HN 0.396 nan 8.230 nan 0.000 0.432 559 I N -1.156 119.373 120.570 -0.069 0.000 2.179 559 I HA -0.350 3.819 4.170 -0.000 0.000 0.242 559 I C 2.513 178.626 176.117 -0.007 0.000 1.088 559 I CA 1.495 62.759 61.300 -0.060 0.000 1.357 559 I CB -0.368 37.578 38.000 -0.089 0.000 1.051 559 I HN 0.153 nan 8.210 nan 0.000 0.409 560 F N 1.817 121.711 119.950 -0.092 0.000 2.091 560 F HA -0.268 4.258 4.527 -0.000 0.000 0.299 560 F C 2.366 178.173 175.800 0.012 0.000 1.103 560 F CA 1.758 59.759 58.000 0.000 0.000 1.228 560 F CB -0.175 38.886 39.000 0.102 0.000 0.984 560 F HN -0.093 nan 8.300 nan 0.000 0.477 561 I N -0.595 120.115 120.570 0.233 0.000 2.118 561 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 561 I C 2.252 178.374 176.117 0.008 0.000 1.070 561 I CA 1.576 62.957 61.300 0.135 0.000 1.327 561 I CB -0.822 37.244 38.000 0.109 0.000 1.034 561 I HN -0.000 nan 8.210 nan 0.000 0.405 562 V N 0.703 120.605 119.914 -0.020 0.000 2.287 562 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 562 V C 2.493 178.529 176.094 -0.096 0.000 1.053 562 V CA 1.925 64.197 62.300 -0.047 0.000 1.027 562 V CB -0.951 30.842 31.823 -0.050 0.000 0.646 562 V HN 0.502 nan 8.190 nan 0.000 0.447 563 Q N 0.322 120.025 119.800 -0.162 0.000 2.096 563 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 563 Q C 2.463 178.332 176.000 -0.219 0.000 0.982 563 Q CA 1.907 57.584 55.803 -0.210 0.000 0.850 563 Q CB -0.586 27.972 28.738 -0.300 0.000 0.901 563 Q HN 0.664 nan 8.270 nan 0.000 0.422 564 A N 1.804 124.461 122.820 -0.272 0.000 1.883 564 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 564 A C 2.063 179.605 177.584 -0.070 0.000 1.186 564 A CA 1.548 53.471 52.037 -0.190 0.000 0.624 564 A CB -0.384 18.553 19.000 -0.105 0.000 0.822 564 A HN 0.232 nan 8.150 nan 0.000 0.444 565 E N -0.020 120.158 120.200 -0.036 0.000 2.051 565 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 565 E C 2.014 178.603 176.600 -0.017 0.000 0.991 565 E CA 1.294 57.691 56.400 -0.005 0.000 0.799 565 E CB -0.502 29.203 29.700 0.007 0.000 0.748 565 E HN 0.742 nan 8.360 nan 0.000 0.449 566 I N 0.715 121.262 120.570 -0.039 0.000 2.361 566 I HA -0.154 4.015 4.170 -0.000 0.000 0.251 566 I C 2.279 178.372 176.117 -0.039 0.000 1.133 566 I CA 1.154 62.432 61.300 -0.036 0.000 1.413 566 I CB -0.462 37.509 38.000 -0.048 0.000 1.073 566 I HN 0.078 nan 8.210 nan 0.000 0.424 567 G N -0.277 108.488 108.800 -0.059 0.000 2.679 567 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.212 567 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.212 567 G C 1.312 176.196 174.900 -0.026 0.000 1.137 567 G CA 0.258 45.325 45.100 -0.055 0.000 0.787 567 G HN 0.260 nan 8.290 nan 0.000 0.534 568 Q N -0.883 118.911 119.800 -0.010 0.000 2.188 568 Q HA 0.387 4.726 4.340 -0.000 0.000 0.212 568 Q C 1.233 177.240 176.000 0.011 0.000 0.846 568 Q CA 0.629 56.439 55.803 0.012 0.000 0.989 568 Q CB 0.176 28.933 28.738 0.032 0.000 1.114 568 Q HN 0.491 nan 8.270 nan 0.000 0.488 569 K N 0.069 120.470 120.400 0.002 0.000 3.209 569 K HA -0.244 4.076 4.320 -0.000 0.000 0.289 569 K C -0.200 176.407 176.600 0.011 0.000 1.191 569 K CA 1.425 57.716 56.287 0.005 0.000 0.851 569 K CB -2.775 29.730 32.500 0.008 0.000 1.242 569 K HN 0.470 nan 8.250 nan 0.000 0.480 570 D N -0.487 119.920 120.400 0.012 0.000 2.427 570 D HA 0.567 5.207 4.640 -0.000 0.000 0.226 570 D C 0.254 176.563 176.300 0.015 0.000 1.076 570 D CA 0.170 54.181 54.000 0.017 0.000 0.849 570 D CB 1.125 41.939 40.800 0.024 0.000 1.052 570 D HN 0.126 nan 8.370 nan 0.000 0.515 571 S N 3.122 118.833 115.700 0.018 0.000 2.624 571 S HA 0.186 4.656 4.470 -0.000 0.000 0.246 571 S C -0.199 174.417 174.600 0.027 0.000 1.072 571 S CA -0.492 57.720 58.200 0.020 0.000 1.045 571 S CB 0.282 63.494 63.200 0.020 0.000 0.851 571 S HN 0.557 nan 8.310 nan 0.000 0.480 572 D N 0.540 120.957 120.400 0.028 0.000 2.368 572 D HA 0.025 4.665 4.640 -0.000 0.000 0.305 572 D C 0.339 176.661 176.300 0.035 0.000 1.143 572 D CA 0.156 54.175 54.000 0.031 0.000 0.847 572 D CB 0.366 41.184 40.800 0.030 0.000 1.357 572 D HN 0.418 nan 8.370 nan 0.000 0.526 573 S N 1.273 116.994 115.700 0.035 0.000 2.552 573 S HA -0.005 4.465 4.470 -0.000 0.000 0.289 573 S C 1.318 175.946 174.600 0.047 0.000 1.304 573 S CA -0.131 58.094 58.200 0.041 0.000 1.063 573 S CB 2.342 65.566 63.200 0.040 0.000 0.848 573 S HN -0.153 nan 8.310 nan 0.000 0.499 574 K N 1.556 121.993 120.400 0.061 0.000 2.107 574 K HA -0.190 4.130 4.320 -0.000 0.000 0.211 574 K C 1.704 178.332 176.600 0.047 0.000 1.049 574 K CA 1.980 58.314 56.287 0.079 0.000 0.927 574 K CB -0.909 31.667 32.500 0.127 0.000 0.714 574 K HN 0.719 nan 8.250 nan 0.000 0.452 575 L N -0.281 120.963 121.223 0.035 0.000 2.017 575 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 575 L C 1.965 178.841 176.870 0.011 0.000 1.073 575 L CA 1.547 56.393 54.840 0.010 0.000 0.745 575 L CB -0.649 41.425 42.059 0.026 0.000 0.894 575 L HN 0.048 nan 8.230 nan 0.000 0.432 576 V N 0.165 120.093 119.914 0.024 0.000 2.287 576 V HA -0.338 3.781 4.120 -0.000 0.000 0.248 576 V C 2.615 178.728 176.094 0.030 0.000 1.053 576 V CA 2.089 64.404 62.300 0.025 0.000 1.027 576 V CB -0.852 30.987 31.823 0.027 0.000 0.646 576 V HN 0.663 nan 8.190 nan 0.000 0.447 577 E N 0.447 120.668 120.200 0.035 0.000 2.070 577 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 577 E C 2.072 178.690 176.600 0.030 0.000 1.004 577 E CA 1.997 58.422 56.400 0.040 0.000 0.805 577 E CB -0.132 29.598 29.700 0.051 0.000 0.744 577 E HN 0.611 nan 8.360 nan 0.000 0.451 578 N N 0.257 118.961 118.700 0.007 0.000 2.106 578 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 578 N C 1.943 177.436 175.510 -0.028 0.000 1.029 578 N CA 1.468 54.498 53.050 -0.033 0.000 0.848 578 N CB -0.874 37.531 38.487 -0.137 0.000 1.007 578 N HN 0.294 nan 8.380 nan 0.000 0.423 579 C N -0.061 119.227 119.300 -0.020 0.000 2.403 579 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 579 C C 2.808 177.821 174.990 0.038 0.000 1.248 579 C CA 0.402 59.420 59.018 -0.001 0.000 1.762 579 C CB -0.990 26.751 27.740 0.003 0.000 2.014 579 C HN 0.213 nan 8.230 nan 0.000 0.486 580 V N -0.227 119.723 119.914 0.059 0.000 2.346 580 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 580 V C 2.487 178.632 176.094 0.086 0.000 1.037 580 V CA 2.076 64.447 62.300 0.118 0.000 1.029 580 V CB -0.726 31.182 31.823 0.142 0.000 0.663 580 V HN 0.655 nan 8.190 nan 0.000 0.454 581 C N -0.086 119.242 119.300 0.047 0.000 2.403 581 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 581 C C 2.610 177.615 174.990 0.024 0.000 1.248 581 C CA 1.087 60.121 59.018 0.026 0.000 1.762 581 C CB -1.178 26.576 27.740 0.023 0.000 2.014 581 C HN 0.603 nan 8.230 nan 0.000 0.486 582 L N 0.823 122.060 121.223 0.023 0.000 1.976 582 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 582 L C 2.384 179.280 176.870 0.044 0.000 1.071 582 L CA 1.791 56.641 54.840 0.017 0.000 0.746 582 L CB -1.020 41.037 42.059 -0.004 0.000 0.890 582 L HN 0.289 nan 8.230 nan 0.000 0.432 583 L N -0.357 120.910 121.223 0.074 0.000 2.089 583 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 583 L C 2.878 179.818 176.870 0.116 0.000 1.079 583 L CA 1.493 56.409 54.840 0.126 0.000 0.758 583 L CB -0.735 41.455 42.059 0.217 0.000 0.891 583 L HN 0.401 nan 8.230 nan 0.000 0.433 584 R N 0.949 121.487 120.500 0.064 0.000 2.080 584 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 584 R C 1.868 178.197 176.300 0.049 0.000 1.137 584 R CA 2.376 58.478 56.100 0.004 0.000 0.943 584 R CB -0.743 29.537 30.300 -0.033 0.000 0.846 584 R HN 0.535 nan 8.270 nan 0.000 0.431 585 N N 0.393 119.116 118.700 0.038 0.000 2.069 585 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 585 N C 1.960 177.528 175.510 0.097 0.000 1.031 585 N CA 1.482 54.559 53.050 0.045 0.000 0.852 585 N CB -0.192 38.301 38.487 0.010 0.000 1.018 585 N HN 0.203 nan 8.380 nan 0.000 0.423 586 L N 0.368 121.640 121.223 0.082 0.000 2.265 586 L HA -0.065 4.274 4.340 -0.000 0.000 0.215 586 L C 1.924 178.865 176.870 0.117 0.000 1.117 586 L CA 0.674 55.566 54.840 0.087 0.000 0.782 586 L CB -0.272 41.829 42.059 0.070 0.000 0.914 586 L HN 0.143 nan 8.230 nan 0.000 0.441 587 S N -1.558 114.226 115.700 0.140 0.000 2.489 587 S HA -0.099 4.370 4.470 -0.000 0.000 0.228 587 S C 0.627 175.316 174.600 0.149 0.000 0.995 587 S CA -0.063 58.235 58.200 0.164 0.000 0.934 587 S CB -0.278 63.019 63.200 0.161 0.000 0.771 587 S HN 0.317 nan 8.310 nan 0.000 0.522 588 Y N 3.689 124.003 120.300 0.023 0.000 2.677 588 Y HA 0.008 4.557 4.550 -0.001 0.000 0.335 588 Y C 0.908 176.792 175.900 -0.027 0.000 1.162 588 Y CA -0.020 58.083 58.100 0.006 0.000 1.483 588 Y CB -0.295 38.160 38.460 -0.010 0.000 1.209 588 Y HN 0.183 nan 8.280 nan 0.000 0.528 589 Q N 2.435 121.915 119.800 -0.534 0.000 2.460 589 Q HA -0.279 4.060 4.340 -0.000 0.000 0.248 589 Q C 1.457 177.150 176.000 -0.511 0.000 0.847 589 Q CA 0.948 56.391 55.803 -0.600 0.000 1.214 589 Q CB -2.105 26.186 28.738 -0.745 0.000 1.523 589 Q HN 0.746 nan 8.270 nan 0.000 0.602 590 V N 1.920 121.679 119.914 -0.258 0.000 2.380 590 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 590 V C 2.374 178.124 176.094 -0.573 0.000 1.063 590 V CA 2.722 64.874 62.300 -0.247 0.000 1.055 590 V CB -0.513 31.335 31.823 0.041 0.000 0.657 590 V HN 0.687 nan 8.190 nan 0.000 0.455 591 H N -0.534 117.940 119.070 -0.994 0.000 2.560 591 H HA -0.063 4.493 4.556 -0.000 0.000 0.283 591 H C 2.121 176.966 175.328 -0.804 0.000 1.028 591 H CA 1.488 56.554 56.048 -1.637 0.000 1.221 591 H CB -0.214 28.197 29.762 -2.251 0.000 1.363 591 H HN 0.464 nan 8.280 nan 0.000 0.594 592 R N 0.134 120.055 120.500 -0.965 0.000 2.350 592 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 592 R C 1.349 177.388 176.300 -0.436 0.000 0.876 592 R CA 0.334 56.004 56.100 -0.716 0.000 1.062 592 R CB 0.900 30.659 30.300 -0.902 0.000 1.263 592 R HN 0.304 nan 8.270 nan 0.000 0.641 593 E N 0.545 120.497 120.200 -0.413 0.000 2.472 593 E HA 0.098 4.448 4.350 -0.000 0.000 0.196 593 E C 0.496 176.936 176.600 -0.268 0.000 1.033 593 E CA -0.078 56.152 56.400 -0.284 0.000 0.886 593 E CB 0.813 30.368 29.700 -0.242 0.000 0.944 593 E HN 0.246 nan 8.360 nan 0.000 0.492 594 I N 2.839 123.223 120.570 -0.309 0.000 2.575 594 I HA 0.137 4.307 4.170 -0.000 0.000 0.285 594 I C -2.364 173.597 176.117 -0.261 0.000 1.085 594 I CA -2.363 58.712 61.300 -0.375 0.000 1.403 594 I CB 0.877 38.701 38.000 -0.293 0.000 1.409 594 I HN -0.244 nan 8.210 nan 0.000 0.557 595 P HA -0.063 nan 4.420 nan 0.000 0.263 595 P C -0.853 176.448 177.300 0.001 0.000 1.175 595 P CA 0.499 63.552 63.100 -0.077 0.000 0.761 595 P CB 0.189 31.903 31.700 0.024 0.000 0.794 596 Q N 0.482 120.285 119.800 0.004 0.000 2.439 596 Q HA -0.208 4.132 4.340 -0.000 0.000 0.325 596 Q C 0.111 176.131 176.000 0.033 0.000 1.372 596 Q CA 1.076 56.896 55.803 0.028 0.000 0.909 596 Q CB -2.249 26.530 28.738 0.070 0.000 1.167 596 Q HN 0.558 nan 8.270 nan 0.000 0.418 597 A N 1.569 124.375 122.820 -0.023 0.000 3.065 597 A HA 0.120 4.440 4.320 -0.000 0.000 0.262 597 A C 1.233 178.819 177.584 0.004 0.000 1.901 597 A CA 0.581 52.600 52.037 -0.030 0.000 1.475 597 A CB -0.159 18.755 19.000 -0.144 0.000 0.984 597 A HN 0.414 nan 8.150 nan 0.000 0.618 598 E N 0.516 120.743 120.200 0.045 0.000 2.498 598 E HA -0.005 4.344 4.350 -0.000 0.000 0.203 598 E C -0.024 176.596 176.600 0.034 0.000 1.013 598 E CA -0.208 56.198 56.400 0.010 0.000 0.927 598 E CB -0.165 29.531 29.700 -0.006 0.000 1.012 598 E HN 0.629 nan 8.360 nan 0.000 0.482 599 R N 1.604 122.199 120.500 0.159 0.000 2.540 599 R HA 0.094 4.434 4.340 -0.000 0.000 0.317 599 R C -0.356 176.109 176.300 0.275 0.000 1.233 599 R CA -0.105 56.147 56.100 0.254 0.000 1.003 599 R CB -1.072 29.448 30.300 0.367 0.000 1.034 599 R HN 0.065 nan 8.270 nan 0.000 0.483 646 P HA 0.483 nan 4.420 nan 0.000 0.262 646 P C -0.337 176.956 177.300 -0.012 0.000 1.199 646 P CA 0.367 63.471 63.100 0.005 0.000 0.763 646 P CB 0.253 31.958 31.700 0.008 0.000 0.790 647 A N 3.674 126.478 122.820 -0.026 0.000 2.546 647 A HA 0.229 4.549 4.320 -0.000 0.000 0.243 647 A C 0.601 178.124 177.584 -0.102 0.000 1.063 647 A CA 0.217 52.206 52.037 -0.080 0.000 0.757 647 A CB -0.217 18.714 19.000 -0.116 0.000 0.991 647 A HN 0.663 nan 8.150 nan 0.000 0.503 648 R N 1.261 121.666 120.500 -0.158 0.000 2.837 648 R HA 0.644 4.983 4.340 -0.000 0.000 0.271 648 R C 0.879 177.013 176.300 -0.276 0.000 0.993 648 R CA 0.848 56.859 56.100 -0.148 0.000 0.931 648 R CB 1.254 31.500 30.300 -0.091 0.000 1.206 648 R HN 2.031 nan 8.270 nan 0.000 0.474 649 G N 1.891 110.551 108.800 -0.233 0.000 2.583 649 G HA2 -0.437 3.522 3.960 -0.000 0.000 0.292 649 G HA3 -0.437 3.522 3.960 -0.000 0.000 0.292 649 G C 0.497 175.247 174.900 -0.250 0.000 1.203 649 G CA 0.947 45.893 45.100 -0.258 0.000 0.987 649 G HN 0.978 nan 8.290 nan 0.000 0.554 650 Y N 1.745 121.988 120.300 -0.094 0.000 2.497 650 Y HA 0.186 4.736 4.550 0.000 0.000 0.292 650 Y C 2.561 178.323 175.900 -0.230 0.000 1.137 650 Y CA 1.682 59.725 58.100 -0.094 0.000 1.285 650 Y CB -0.864 37.592 38.460 -0.008 0.000 0.991 650 Y HN 0.706 nan 8.280 nan 0.000 0.556 651 E N 1.056 120.985 120.200 -0.453 0.000 2.418 651 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 651 E C 1.613 177.652 176.600 -0.935 0.000 1.026 651 E CA 0.837 56.806 56.400 -0.719 0.000 0.862 651 E CB -0.514 28.934 29.700 -0.421 0.000 0.799 651 E HN 0.558 nan 8.360 nan 0.000 0.518 652 L N 0.718 121.648 121.223 -0.489 0.000 2.291 652 L HA -0.070 4.269 4.340 -0.000 0.000 0.214 652 L C 2.364 179.059 176.870 -0.292 0.000 1.120 652 L CA 0.459 55.092 54.840 -0.344 0.000 0.799 652 L CB -0.371 41.562 42.059 -0.211 0.000 0.925 652 L HN 0.176 nan 8.230 nan 0.000 0.446 653 L N -0.165 120.905 121.223 -0.256 0.000 2.187 653 L HA -0.195 4.144 4.340 -0.000 0.000 0.213 653 L C 1.355 178.291 176.870 0.111 0.000 1.100 653 L CA 1.299 56.137 54.840 -0.003 0.000 0.765 653 L CB -0.283 41.868 42.059 0.154 0.000 0.904 653 L HN 0.385 nan 8.230 nan 0.000 0.437 654 F N -2.266 117.755 119.950 0.118 0.000 2.881 654 F HA 0.460 4.987 4.527 -0.000 0.000 0.343 654 F C 0.243 176.037 175.800 -0.009 0.000 1.233 654 F CA -0.919 57.140 58.000 0.098 0.000 1.262 654 F CB -0.436 38.661 39.000 0.162 0.000 0.980 654 F HN -0.159 nan 8.300 nan 0.000 0.506 655 Q N 1.004 120.798 119.800 -0.009 0.000 2.297 655 Q HA 0.385 4.725 4.340 -0.000 0.000 0.269 655 Q C -1.980 174.043 176.000 0.038 0.000 1.051 655 Q CA -1.972 53.834 55.803 0.005 0.000 0.869 655 Q CB 1.842 30.529 28.738 -0.086 0.000 1.346 655 Q HN -0.032 nan 8.270 nan 0.000 0.457 656 P HA -0.212 nan 4.420 nan 0.000 0.215 656 P C 1.042 178.339 177.300 -0.005 0.000 1.157 656 P CA 1.496 64.618 63.100 0.036 0.000 0.863 656 P CB 0.329 32.044 31.700 0.024 0.000 0.787 657 E N 0.157 120.341 120.200 -0.026 0.000 2.170 657 E HA -0.274 4.076 4.350 -0.000 0.000 0.229 657 E C 1.898 178.433 176.600 -0.108 0.000 1.074 657 E CA 2.354 58.719 56.400 -0.058 0.000 0.930 657 E CB -1.467 28.201 29.700 -0.053 0.000 0.806 657 E HN 0.033 nan 8.360 nan 0.000 0.478 658 V N -0.477 119.356 119.914 -0.134 0.000 2.427 658 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 658 V C 2.344 178.216 176.094 -0.370 0.000 1.051 658 V CA 1.711 63.840 62.300 -0.286 0.000 1.048 658 V CB -0.149 31.520 31.823 -0.257 0.000 0.666 658 V HN 0.371 nan 8.190 nan 0.000 0.456 659 V N 0.822 120.684 119.914 -0.086 0.000 2.332 659 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 659 V C 2.649 178.761 176.094 0.029 0.000 1.055 659 V CA 2.641 64.993 62.300 0.087 0.000 1.038 659 V CB -0.930 30.977 31.823 0.140 0.000 0.651 659 V HN 0.548 nan 8.190 nan 0.000 0.450 660 R N -0.320 120.165 120.500 -0.025 0.000 2.091 660 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 660 R C 2.250 178.517 176.300 -0.055 0.000 1.136 660 R CA 1.765 57.850 56.100 -0.025 0.000 0.959 660 R CB -0.567 29.713 30.300 -0.033 0.000 0.856 660 R HN 0.421 nan 8.270 nan 0.000 0.437 661 I N 0.048 120.530 120.570 -0.148 0.000 2.127 661 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 661 I C 1.970 178.028 176.117 -0.099 0.000 1.075 661 I CA 1.533 62.728 61.300 -0.175 0.000 1.334 661 I CB -0.330 37.496 38.000 -0.291 0.000 1.040 661 I HN 0.078 nan 8.210 nan 0.000 0.405 662 Y N 0.125 120.434 120.300 0.014 0.000 2.128 662 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 662 Y C 2.446 178.356 175.900 0.017 0.000 1.154 662 Y CA 1.043 59.155 58.100 0.020 0.000 1.149 662 Y CB -0.794 37.685 38.460 0.032 0.000 0.976 662 Y HN 0.090 nan 8.280 nan 0.000 0.505 663 I N -0.187 120.474 120.570 0.151 0.000 2.361 663 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 663 I C 2.495 178.645 176.117 0.054 0.000 1.133 663 I CA 1.871 63.224 61.300 0.089 0.000 1.413 663 I CB -1.595 36.441 38.000 0.061 0.000 1.073 663 I HN 0.324 nan 8.210 nan 0.000 0.424 664 S N 0.913 116.634 115.700 0.035 0.000 2.383 664 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 664 S C 2.092 176.710 174.600 0.031 0.000 1.026 664 S CA 0.684 58.895 58.200 0.019 0.000 0.981 664 S CB -0.786 62.412 63.200 -0.003 0.000 0.818 664 S HN 0.414 nan 8.310 nan 0.000 0.472 665 L N 0.858 122.110 121.223 0.048 0.000 2.046 665 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 665 L C 2.646 179.551 176.870 0.058 0.000 1.077 665 L CA 1.158 56.032 54.840 0.057 0.000 0.747 665 L CB -0.632 41.479 42.059 0.086 0.000 0.896 665 L HN 0.329 nan 8.230 nan 0.000 0.432 666 L N -0.293 120.971 121.223 0.067 0.000 2.127 666 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 666 L C 2.461 179.358 176.870 0.044 0.000 1.089 666 L CA 1.472 56.345 54.840 0.056 0.000 0.757 666 L CB -0.502 41.590 42.059 0.056 0.000 0.899 666 L HN 0.310 nan 8.230 nan 0.000 0.434 667 K N -0.845 119.578 120.400 0.038 0.000 2.243 667 K HA -0.046 4.273 4.320 -0.000 0.000 0.201 667 K C 1.725 178.343 176.600 0.030 0.000 1.051 667 K CA 0.593 56.898 56.287 0.031 0.000 0.970 667 K CB 0.224 32.739 32.500 0.024 0.000 0.755 667 K HN 0.207 nan 8.250 nan 0.000 0.465 668 E N 0.404 120.622 120.200 0.030 0.000 2.332 668 E HA 0.053 4.403 4.350 -0.000 0.000 0.202 668 E C 0.373 176.991 176.600 0.030 0.000 0.877 668 E CA 0.140 56.556 56.400 0.026 0.000 0.979 668 E CB 0.485 30.197 29.700 0.020 0.000 0.969 668 E HN -0.025 nan 8.360 nan 0.000 0.495 669 S N 1.110 116.831 115.700 0.035 0.000 2.564 669 S HA 0.069 4.539 4.470 -0.000 0.000 0.278 669 S C 0.837 175.459 174.600 0.038 0.000 1.333 669 S CA -0.047 58.175 58.200 0.036 0.000 1.048 669 S CB 0.477 63.701 63.200 0.040 0.000 0.900 669 S HN -0.050 nan 8.310 nan 0.000 0.505 670 K N 2.841 123.263 120.400 0.036 0.000 2.373 670 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 670 K C -0.243 176.379 176.600 0.037 0.000 1.025 670 K CA 0.037 56.349 56.287 0.041 0.000 1.115 670 K CB 0.605 33.130 32.500 0.041 0.000 0.858 670 K HN 0.481 nan 8.250 nan 0.000 0.525 671 T N 2.884 117.454 114.554 0.027 0.000 2.743 671 T HA 0.165 4.515 4.350 -0.000 0.000 0.292 671 T C -1.981 172.712 174.700 -0.012 0.000 0.972 671 T CA -1.607 60.498 62.100 0.008 0.000 0.967 671 T CB 1.788 70.664 68.868 0.013 0.000 0.926 671 T HN -0.133 nan 8.240 nan 0.000 0.459 672 P HA -0.193 nan 4.420 nan 0.000 0.216 672 P C 1.578 178.840 177.300 -0.064 0.000 1.157 672 P CA 1.099 64.138 63.100 -0.102 0.000 0.880 672 P CB 0.110 31.597 31.700 -0.356 0.000 0.791 673 A N -0.785 121.998 122.820 -0.060 0.000 1.917 673 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 673 A C 2.251 179.836 177.584 0.001 0.000 1.182 673 A CA 1.925 53.949 52.037 -0.022 0.000 0.633 673 A CB -1.674 17.325 19.000 -0.002 0.000 0.819 673 A HN 0.150 nan 8.150 nan 0.000 0.448 674 I N -0.824 119.754 120.570 0.013 0.000 2.286 674 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 674 I C 2.407 178.545 176.117 0.034 0.000 1.104 674 I CA 0.814 62.134 61.300 0.033 0.000 1.397 674 I CB -0.373 37.651 38.000 0.040 0.000 1.072 674 I HN 0.287 nan 8.210 nan 0.000 0.417 675 L N 0.466 121.705 121.223 0.027 0.000 1.989 675 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 675 L C 2.779 179.659 176.870 0.016 0.000 1.071 675 L CA 1.495 56.353 54.840 0.030 0.000 0.749 675 L CB -0.677 41.403 42.059 0.035 0.000 0.890 675 L HN 0.310 nan 8.230 nan 0.000 0.431 676 E N 0.476 120.677 120.200 0.003 0.000 2.085 676 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 676 E C 2.109 178.695 176.600 -0.023 0.000 0.994 676 E CA 1.596 57.990 56.400 -0.011 0.000 0.801 676 E CB 0.063 29.753 29.700 -0.017 0.000 0.743 676 E HN 0.455 nan 8.360 nan 0.000 0.453 677 A N 0.349 123.158 122.820 -0.018 0.000 1.929 677 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 677 A C 2.456 179.988 177.584 -0.086 0.000 1.176 677 A CA 1.579 53.595 52.037 -0.035 0.000 0.628 677 A CB -0.378 18.621 19.000 -0.002 0.000 0.816 677 A HN 0.274 nan 8.150 nan 0.000 0.444 678 S N 0.207 115.885 115.700 -0.037 0.000 2.368 678 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 678 S C 2.320 176.837 174.600 -0.137 0.000 1.029 678 S CA 1.145 59.309 58.200 -0.059 0.000 0.988 678 S CB -0.476 62.786 63.200 0.104 0.000 0.838 678 S HN 0.780 nan 8.310 nan 0.000 0.462 679 A N 1.741 124.525 122.820 -0.059 0.000 1.877 679 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 679 A C 2.375 179.911 177.584 -0.080 0.000 1.186 679 A CA 1.730 53.739 52.037 -0.047 0.000 0.620 679 A CB -1.537 17.452 19.000 -0.018 0.000 0.822 679 A HN 0.513 nan 8.150 nan 0.000 0.443 680 G N -0.440 108.311 108.800 -0.083 0.000 2.442 680 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.219 680 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.219 680 G C 1.742 176.575 174.900 -0.111 0.000 1.141 680 G CA 1.662 46.720 45.100 -0.070 0.000 0.763 680 G HN 0.814 nan 8.290 nan 0.000 0.554 681 A N 0.980 123.640 122.820 -0.266 0.000 1.851 681 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 681 A C 2.419 179.848 177.584 -0.258 0.000 1.195 681 A CA 1.523 53.304 52.037 -0.426 0.000 0.622 681 A CB -0.489 17.739 19.000 -1.287 0.000 0.831 681 A HN 0.370 nan 8.150 nan 0.000 0.444 682 I N -0.545 119.875 120.570 -0.249 0.000 2.118 682 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 682 I C 2.869 178.992 176.117 0.010 0.000 1.070 682 I CA 2.064 63.335 61.300 -0.048 0.000 1.327 682 I CB -0.502 37.495 38.000 -0.005 0.000 1.034 682 I HN 0.603 nan 8.210 nan 0.000 0.405 683 Q N 1.143 120.940 119.800 -0.004 0.000 2.096 683 Q HA -0.289 4.051 4.340 -0.000 0.000 0.208 683 Q C 1.967 178.000 176.000 0.055 0.000 0.993 683 Q CA 2.278 58.097 55.803 0.027 0.000 0.862 683 Q CB -0.058 28.694 28.738 0.023 0.000 0.915 683 Q HN 0.476 nan 8.270 nan 0.000 0.416 684 N N 0.373 119.111 118.700 0.064 0.000 2.084 684 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 684 N C 1.875 177.463 175.510 0.131 0.000 1.030 684 N CA 1.374 54.488 53.050 0.106 0.000 0.849 684 N CB -0.428 38.142 38.487 0.137 0.000 1.012 684 N HN 0.290 nan 8.380 nan 0.000 0.423 685 L N 0.116 121.441 121.223 0.170 0.000 2.042 685 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 685 L C 2.212 179.247 176.870 0.276 0.000 1.076 685 L CA 0.933 55.948 54.840 0.291 0.000 0.749 685 L CB -0.524 41.709 42.059 0.290 0.000 0.893 685 L HN 0.232 nan 8.230 nan 0.000 0.432 686 C N -0.278 119.115 119.300 0.156 0.000 2.432 686 C HA -0.015 4.445 4.460 -0.000 0.000 0.282 686 C C 3.074 178.100 174.990 0.059 0.000 1.388 686 C CA 0.328 59.410 59.018 0.107 0.000 1.777 686 C CB -1.143 26.637 27.740 0.066 0.000 1.882 686 C HN 0.582 nan 8.230 nan 0.000 0.520 687 A N 0.806 123.637 122.820 0.017 0.000 1.972 687 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 687 A C 1.541 178.966 177.584 -0.265 0.000 1.169 687 A CA 1.545 53.536 52.037 -0.076 0.000 0.635 687 A CB -0.911 18.059 19.000 -0.050 0.000 0.810 687 A HN 0.567 nan 8.150 nan 0.000 0.446 688 G N -0.824 107.664 108.800 -0.519 0.000 2.442 688 G HA2 0.387 4.347 3.960 -0.000 0.000 0.249 688 G HA3 0.387 4.347 3.960 -0.000 0.000 0.249 688 G C 0.096 174.955 174.900 -0.068 0.000 1.263 688 G CA -0.574 43.945 45.100 -0.968 0.000 0.846 688 G HN 0.486 nan 8.290 nan 0.000 0.555 689 R N 2.287 122.753 120.500 -0.055 0.000 2.608 689 R HA 0.283 4.623 4.340 -0.000 0.000 0.277 689 R C -0.692 175.756 176.300 0.247 0.000 1.341 689 R CA -0.632 55.521 56.100 0.087 0.000 1.199 689 R CB 0.032 30.353 30.300 0.036 0.000 1.156 689 R HN 0.621 nan 8.270 nan 0.000 0.558 690 W N 1.628 122.860 121.300 -0.113 0.000 3.066 690 W HA 0.252 4.912 4.660 0.000 0.000 0.330 690 W C -0.170 176.254 176.519 -0.159 0.000 1.253 690 W CA -1.024 56.278 57.345 -0.072 0.000 1.187 690 W CB -0.025 29.427 29.460 -0.012 0.000 1.434 690 W HN 0.031 nan 8.180 nan 0.000 0.572 691 T N 1.538 115.915 114.554 -0.294 0.000 2.597 691 T HA -0.316 4.034 4.350 -0.000 0.000 0.267 691 T C 1.450 175.509 174.700 -1.068 0.000 1.053 691 T CA 3.186 64.850 62.100 -0.727 0.000 1.165 691 T CB -0.491 67.951 68.868 -0.709 0.000 0.863 691 T HN 0.450 nan 8.240 nan 0.000 0.427 692 Y N 1.207 120.832 120.300 -1.125 0.000 2.333 692 Y HA 0.029 4.579 4.550 -0.000 0.000 0.290 692 Y C 2.656 177.978 175.900 -0.962 0.000 1.144 692 Y CA 0.546 58.017 58.100 -1.050 0.000 1.228 692 Y CB -1.010 36.644 38.460 -1.344 0.000 0.985 692 Y HN 0.287 nan 8.280 nan 0.000 0.542 693 G N -0.092 107.975 108.800 -1.221 0.000 2.433 693 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 693 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 693 G C 1.809 176.544 174.900 -0.274 0.000 1.186 693 G CA 0.807 45.655 45.100 -0.420 0.000 0.779 693 G HN 0.268 nan 8.290 nan 0.000 0.543 694 R N -0.949 119.307 120.500 -0.407 0.000 2.091 694 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 694 R C 2.346 178.500 176.300 -0.244 0.000 1.136 694 R CA 1.539 57.426 56.100 -0.356 0.000 0.959 694 R CB -0.367 29.603 30.300 -0.551 0.000 0.856 694 R HN 0.441 nan 8.270 nan 0.000 0.437 695 Y N 0.432 120.618 120.300 -0.190 0.000 2.153 695 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 695 Y C 2.241 178.108 175.900 -0.056 0.000 1.127 695 Y CA 0.748 58.775 58.100 -0.120 0.000 1.131 695 Y CB -0.656 37.725 38.460 -0.132 0.000 0.995 695 Y HN -0.005 nan 8.280 nan 0.000 0.505 696 I N -0.242 120.399 120.570 0.119 0.000 2.163 696 I HA -0.354 3.815 4.170 -0.000 0.000 0.243 696 I C 2.568 178.729 176.117 0.073 0.000 1.085 696 I CA 1.474 62.837 61.300 0.104 0.000 1.347 696 I CB -0.413 37.658 38.000 0.118 0.000 1.044 696 I HN 0.105 nan 8.210 nan 0.000 0.408 697 R N -0.027 120.496 120.500 0.039 0.000 2.083 697 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 697 R C 2.596 178.916 176.300 0.033 0.000 1.137 697 R CA 1.890 58.007 56.100 0.030 0.000 0.951 697 R CB -0.497 29.806 30.300 0.005 0.000 0.851 697 R HN 0.294 nan 8.270 nan 0.000 0.434 698 S N 0.127 115.852 115.700 0.042 0.000 2.348 698 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 698 S C 2.063 176.688 174.600 0.042 0.000 1.033 698 S CA 1.378 59.606 58.200 0.047 0.000 1.010 698 S CB -0.238 63.008 63.200 0.077 0.000 0.891 698 S HN 0.470 nan 8.310 nan 0.000 0.442 699 A N 1.269 124.120 122.820 0.053 0.000 1.948 699 A HA -0.071 4.248 4.320 -0.000 0.000 0.220 699 A C 2.194 179.794 177.584 0.028 0.000 1.177 699 A CA 1.673 53.732 52.037 0.036 0.000 0.636 699 A CB -0.856 18.169 19.000 0.043 0.000 0.815 699 A HN 0.597 nan 8.150 nan 0.000 0.449 700 L N -1.317 119.927 121.223 0.035 0.000 2.291 700 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 700 L C 1.826 178.698 176.870 0.005 0.000 1.120 700 L CA 0.581 55.437 54.840 0.026 0.000 0.799 700 L CB -0.255 41.828 42.059 0.040 0.000 0.925 700 L HN 0.296 nan 8.230 nan 0.000 0.446 701 R N 0.556 121.061 120.500 0.009 0.000 3.385 701 R HA 0.062 4.402 4.340 -0.000 0.000 0.236 701 R C -0.127 176.169 176.300 -0.007 0.000 1.663 701 R CA 0.024 56.125 56.100 0.001 0.000 1.444 701 R CB -0.147 30.162 30.300 0.014 0.000 1.218 701 R HN 0.465 nan 8.270 nan 0.000 0.575 702 Q N -0.606 119.182 119.800 -0.021 0.000 2.248 702 Q HA 0.199 4.539 4.340 -0.000 0.000 0.263 702 Q C 1.290 177.249 176.000 -0.068 0.000 1.007 702 Q CA 0.067 55.856 55.803 -0.023 0.000 0.877 702 Q CB 1.042 29.773 28.738 -0.011 0.000 1.315 702 Q HN 0.245 nan 8.270 nan 0.000 0.454 703 E N 2.201 122.371 120.200 -0.050 0.000 2.045 703 E HA -0.310 4.040 4.350 -0.000 0.000 0.212 703 E C 1.660 178.165 176.600 -0.159 0.000 1.039 703 E CA 2.456 58.803 56.400 -0.088 0.000 0.860 703 E CB -0.673 29.048 29.700 0.035 0.000 0.776 703 E HN 0.619 nan 8.360 nan 0.000 0.467 704 K N -0.165 120.195 120.400 -0.066 0.000 2.074 704 K HA -0.033 4.287 4.320 -0.000 0.000 0.209 704 K C 2.540 179.098 176.600 -0.069 0.000 1.048 704 K CA 1.531 57.788 56.287 -0.050 0.000 0.926 704 K CB -0.305 32.185 32.500 -0.016 0.000 0.713 704 K HN 0.435 nan 8.250 nan 0.000 0.444 705 A N 0.871 123.651 122.820 -0.067 0.000 1.898 705 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 705 A C 2.124 179.658 177.584 -0.084 0.000 1.181 705 A CA 1.158 53.166 52.037 -0.048 0.000 0.620 705 A CB -0.587 18.400 19.000 -0.020 0.000 0.819 705 A HN 0.176 nan 8.150 nan 0.000 0.442 706 L N 0.396 121.518 121.223 -0.168 0.000 2.083 706 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 706 L C 3.087 179.815 176.870 -0.236 0.000 1.083 706 L CA 1.669 56.379 54.840 -0.216 0.000 0.752 706 L CB -0.363 41.500 42.059 -0.328 0.000 0.899 706 L HN 0.656 nan 8.230 nan 0.000 0.433 707 S N -0.185 115.322 115.700 -0.323 0.000 2.371 707 S HA -0.129 4.340 4.470 -0.000 0.000 0.224 707 S C 2.197 176.796 174.600 -0.002 0.000 1.029 707 S CA 0.734 58.883 58.200 -0.086 0.000 0.978 707 S CB -0.365 62.847 63.200 0.021 0.000 0.833 707 S HN 0.327 nan 8.310 nan 0.000 0.466 708 A N 2.002 124.813 122.820 -0.016 0.000 1.917 708 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 708 A C 2.226 179.823 177.584 0.022 0.000 1.182 708 A CA 1.716 53.761 52.037 0.013 0.000 0.633 708 A CB -0.921 18.087 19.000 0.013 0.000 0.819 708 A HN 0.622 nan 8.150 nan 0.000 0.448 709 I N -0.524 120.053 120.570 0.011 0.000 2.110 709 I HA -0.243 3.926 4.170 -0.000 0.000 0.236 709 I C 3.025 179.161 176.117 0.033 0.000 1.068 709 I CA 1.063 62.376 61.300 0.021 0.000 1.333 709 I CB -0.493 37.516 38.000 0.014 0.000 1.054 709 I HN 0.340 nan 8.210 nan 0.000 0.402 710 A N 0.346 123.188 122.820 0.038 0.000 1.927 710 A HA -0.357 3.963 4.320 -0.000 0.000 0.220 710 A C 1.971 179.595 177.584 0.066 0.000 1.185 710 A CA 2.553 54.627 52.037 0.063 0.000 0.639 710 A CB -0.922 18.138 19.000 0.100 0.000 0.820 710 A HN 0.495 nan 8.150 nan 0.000 0.451 711 D N -0.098 120.340 120.400 0.064 0.000 2.182 711 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 711 D C 1.401 177.737 176.300 0.060 0.000 0.986 711 D CA 1.422 55.460 54.000 0.064 0.000 0.847 711 D CB -0.270 40.566 40.800 0.059 0.000 0.942 711 D HN 0.471 nan 8.370 nan 0.000 0.467 712 L N -1.234 120.022 121.223 0.055 0.000 2.660 712 L HA 0.225 4.565 4.340 -0.000 0.000 0.238 712 L C 1.443 178.349 176.870 0.061 0.000 1.161 712 L CA 0.364 55.239 54.840 0.059 0.000 0.937 712 L CB -0.658 41.432 42.059 0.052 0.000 1.122 712 L HN -0.023 nan 8.230 nan 0.000 0.435 713 L N 0.148 121.409 121.223 0.063 0.000 2.492 713 L HA 0.032 4.372 4.340 -0.000 0.000 0.223 713 L C 1.825 178.753 176.870 0.097 0.000 1.132 713 L CA 1.010 55.894 54.840 0.072 0.000 0.850 713 L CB -0.344 41.756 42.059 0.068 0.000 0.966 713 L HN 0.631 nan 8.230 nan 0.000 0.454 714 T N -4.233 110.372 114.554 0.086 0.000 3.214 714 T HA 0.069 4.419 4.350 -0.000 0.000 0.264 714 T C 0.636 175.390 174.700 0.089 0.000 1.012 714 T CA -0.480 61.671 62.100 0.085 0.000 0.901 714 T CB -0.326 68.579 68.868 0.063 0.000 1.070 714 T HN 0.072 nan 8.240 nan 0.000 0.561 715 N N 1.766 120.529 118.700 0.105 0.000 2.525 715 N HA 0.041 4.781 4.740 -0.000 0.000 0.271 715 N C 0.939 176.521 175.510 0.120 0.000 1.194 715 N CA -0.002 53.114 53.050 0.111 0.000 0.964 715 N CB 1.362 39.921 38.487 0.120 0.000 1.126 715 N HN 0.449 nan 8.380 nan 0.000 0.452 716 E N 1.612 121.842 120.200 0.051 0.000 2.153 716 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 716 E C -0.275 176.273 176.600 -0.088 0.000 0.988 716 E CA 0.929 57.286 56.400 -0.072 0.000 0.811 716 E CB 0.087 29.649 29.700 -0.231 0.000 0.746 716 E HN 0.548 nan 8.360 nan 0.000 0.466 717 H N 0.972 120.117 119.070 0.126 0.000 2.652 717 H HA 0.032 4.588 4.556 -0.000 0.000 0.298 717 H C 0.762 176.107 175.328 0.028 0.000 1.076 717 H CA -0.034 56.070 56.048 0.095 0.000 1.360 717 H CB 1.499 31.290 29.762 0.050 0.000 1.421 717 H HN 0.300 nan 8.280 nan 0.000 0.464 718 E N 4.144 124.392 120.200 0.080 0.000 2.086 718 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 718 E C 1.559 178.015 176.600 -0.240 0.000 1.012 718 E CA 1.770 57.971 56.400 -0.331 0.000 0.812 718 E CB 0.253 29.802 29.700 -0.252 0.000 0.743 718 E HN 0.646 nan 8.360 nan 0.000 0.453 719 R N 0.244 120.699 120.500 -0.075 0.000 2.120 719 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 719 R C 2.619 178.888 176.300 -0.052 0.000 1.123 719 R CA 1.438 57.500 56.100 -0.064 0.000 0.975 719 R CB -0.882 29.401 30.300 -0.028 0.000 0.866 719 R HN 0.255 nan 8.270 nan 0.000 0.446 720 V N 0.412 120.319 119.914 -0.011 0.000 2.488 720 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 720 V C 2.069 178.151 176.094 -0.019 0.000 1.046 720 V CA 1.206 63.507 62.300 0.002 0.000 1.053 720 V CB -0.038 31.812 31.823 0.045 0.000 0.679 720 V HN 0.151 nan 8.190 nan 0.000 0.458 721 V N 0.728 120.610 119.914 -0.053 0.000 2.282 721 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 721 V C 2.686 178.723 176.094 -0.095 0.000 1.057 721 V CA 2.874 65.127 62.300 -0.079 0.000 1.032 721 V CB -0.830 30.888 31.823 -0.175 0.000 0.645 721 V HN 0.687 nan 8.190 nan 0.000 0.447 722 K N -0.259 120.055 120.400 -0.143 0.000 2.057 722 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 722 K C 2.196 178.764 176.600 -0.053 0.000 1.049 722 K CA 1.494 57.718 56.287 -0.105 0.000 0.931 722 K CB -0.327 32.102 32.500 -0.118 0.000 0.714 722 K HN 0.449 nan 8.250 nan 0.000 0.440 723 A N 1.134 123.927 122.820 -0.044 0.000 1.883 723 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 723 A C 2.329 179.905 177.584 -0.013 0.000 1.186 723 A CA 2.062 54.083 52.037 -0.026 0.000 0.624 723 A CB -0.880 18.105 19.000 -0.025 0.000 0.822 723 A HN 0.490 nan 8.150 nan 0.000 0.444 724 A N -0.553 122.262 122.820 -0.008 0.000 1.865 724 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 724 A C 2.506 180.096 177.584 0.010 0.000 1.191 724 A CA 2.441 54.482 52.037 0.007 0.000 0.623 724 A CB -1.218 17.792 19.000 0.017 0.000 0.826 724 A HN 0.773 nan 8.150 nan 0.000 0.444 725 S N -0.407 115.295 115.700 0.005 0.000 2.369 725 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 725 S C 2.127 176.734 174.600 0.011 0.000 1.043 725 S CA 2.347 60.553 58.200 0.010 0.000 1.074 725 S CB -1.097 62.103 63.200 -0.000 0.000 0.962 725 S HN 0.807 nan 8.310 nan 0.000 0.433 726 G N 1.105 109.908 108.800 0.005 0.000 2.476 726 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 726 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 726 G C 1.758 176.669 174.900 0.018 0.000 1.164 726 G CA 1.438 46.546 45.100 0.012 0.000 0.768 726 G HN 0.856 nan 8.290 nan 0.000 0.560 727 A N 0.930 123.759 122.820 0.014 0.000 1.852 727 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 727 A C 2.484 180.082 177.584 0.023 0.000 1.215 727 A CA 1.845 53.892 52.037 0.018 0.000 0.641 727 A CB -0.831 18.177 19.000 0.012 0.000 0.838 727 A HN 0.375 nan 8.150 nan 0.000 0.450 728 L N -1.108 120.129 121.223 0.024 0.000 2.021 728 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 728 L C 2.839 179.726 176.870 0.029 0.000 1.074 728 L CA 2.170 57.027 54.840 0.028 0.000 0.760 728 L CB -0.553 41.526 42.059 0.034 0.000 0.889 728 L HN 0.514 nan 8.230 nan 0.000 0.433 729 R N 0.083 120.599 120.500 0.027 0.000 2.105 729 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 729 R C 2.088 178.402 176.300 0.024 0.000 1.135 729 R CA 1.768 57.883 56.100 0.026 0.000 0.967 729 R CB -0.129 30.186 30.300 0.024 0.000 0.861 729 R HN 0.394 nan 8.270 nan 0.000 0.442 730 N N 0.545 119.259 118.700 0.023 0.000 2.188 730 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 730 N C 1.744 177.267 175.510 0.021 0.000 1.018 730 N CA 0.976 54.038 53.050 0.020 0.000 0.858 730 N CB -0.135 38.366 38.487 0.023 0.000 0.989 730 N HN 0.248 nan 8.380 nan 0.000 0.426 731 L N 0.251 121.488 121.223 0.024 0.000 2.131 731 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 731 L C 2.096 178.979 176.870 0.021 0.000 1.092 731 L CA 0.915 55.769 54.840 0.023 0.000 0.759 731 L CB -0.387 41.687 42.059 0.025 0.000 0.903 731 L HN 0.098 nan 8.230 nan 0.000 0.435 732 A N -0.661 122.174 122.820 0.024 0.000 2.168 732 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 732 A C 2.295 179.892 177.584 0.022 0.000 1.152 732 A CA 0.732 52.785 52.037 0.027 0.000 0.716 732 A CB -0.466 18.553 19.000 0.032 0.000 0.794 732 A HN 0.185 nan 8.150 nan 0.000 0.465 733 V N 1.394 121.318 119.914 0.017 0.000 2.343 733 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 733 V C 1.524 177.623 176.094 0.009 0.000 1.051 733 V CA 2.207 64.515 62.300 0.013 0.000 1.036 733 V CB -0.495 31.332 31.823 0.007 0.000 0.654 733 V HN 0.876 nan 8.190 nan 0.000 0.451 734 D N -0.873 119.529 120.400 0.004 0.000 2.650 734 D HA 0.277 4.917 4.640 -0.000 0.000 0.265 734 D C 0.399 176.700 176.300 0.002 0.000 1.339 734 D CA 0.176 54.175 54.000 -0.001 0.000 0.816 734 D CB -0.111 40.680 40.800 -0.016 0.000 1.091 734 D HN 0.302 nan 8.370 nan 0.000 0.483 735 A N 0.833 123.659 122.820 0.010 0.000 2.565 735 A HA 0.178 4.498 4.320 -0.000 0.000 0.237 735 A C 0.847 178.438 177.584 0.011 0.000 1.053 735 A CA 0.051 52.096 52.037 0.014 0.000 0.755 735 A CB 0.177 19.190 19.000 0.021 0.000 0.980 735 A HN 0.310 nan 8.150 nan 0.000 0.506 736 R N 1.019 121.525 120.500 0.010 0.000 2.629 736 R HA 0.168 4.508 4.340 -0.000 0.000 0.386 736 R C -0.246 176.059 176.300 0.008 0.000 1.071 736 R CA -0.005 56.099 56.100 0.007 0.000 1.104 736 R CB 0.276 30.579 30.300 0.004 0.000 1.370 736 R HN 0.692 nan 8.270 nan 0.000 0.574 737 N N 0.411 119.119 118.700 0.013 0.000 2.725 737 N HA 0.039 4.779 4.740 -0.000 0.000 0.225 737 N C 0.607 176.128 175.510 0.019 0.000 1.465 737 N CA 0.268 53.327 53.050 0.014 0.000 0.830 737 N CB 0.346 38.844 38.487 0.017 0.000 1.460 737 N HN 0.025 nan 8.380 nan 0.000 0.538 738 K N 0.280 120.688 120.400 0.014 0.000 2.259 738 K HA -0.244 4.075 4.320 -0.000 0.000 0.206 738 K C 1.368 177.979 176.600 0.020 0.000 1.044 738 K CA 1.928 58.225 56.287 0.017 0.000 0.931 738 K CB -0.694 31.809 32.500 0.006 0.000 0.726 738 K HN 0.566 nan 8.250 nan 0.000 0.467 739 E N 0.449 120.658 120.200 0.014 0.000 2.007 739 E HA -0.165 4.185 4.350 -0.000 0.000 0.203 739 E C 2.105 178.729 176.600 0.040 0.000 1.020 739 E CA 1.580 57.989 56.400 0.015 0.000 0.845 739 E CB -0.468 29.237 29.700 0.009 0.000 0.779 739 E HN 0.551 nan 8.360 nan 0.000 0.466 740 L N 0.682 121.940 121.223 0.059 0.000 2.010 740 L HA -0.259 4.081 4.340 -0.000 0.000 0.219 740 L C 2.875 179.843 176.870 0.164 0.000 1.077 740 L CA 1.611 56.522 54.840 0.119 0.000 0.773 740 L CB -0.395 41.723 42.059 0.098 0.000 0.892 740 L HN 0.317 nan 8.230 nan 0.000 0.436 741 I N -0.786 119.845 120.570 0.102 0.000 2.163 741 I HA -0.210 3.959 4.170 -0.000 0.000 0.240 741 I C 2.395 178.570 176.117 0.096 0.000 1.081 741 I CA 1.582 62.942 61.300 0.099 0.000 1.353 741 I CB -0.443 37.593 38.000 0.060 0.000 1.054 741 I HN 0.283 nan 8.210 nan 0.000 0.407 742 G N 0.834 109.671 108.800 0.063 0.000 2.469 742 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 742 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 742 G C 1.704 176.625 174.900 0.036 0.000 1.150 742 G CA 1.274 46.401 45.100 0.045 0.000 0.763 742 G HN 0.439 nan 8.290 nan 0.000 0.561 743 K N -0.485 119.930 120.400 0.023 0.000 2.009 743 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 743 K C 2.234 178.787 176.600 -0.078 0.000 1.049 743 K CA 1.564 57.822 56.287 -0.048 0.000 0.929 743 K CB -0.324 32.119 32.500 -0.095 0.000 0.714 743 K HN 0.426 nan 8.250 nan 0.000 0.440 744 H N -0.809 118.272 119.070 0.018 0.000 2.482 744 H HA 0.075 4.631 4.556 -0.000 0.000 0.286 744 H C 1.886 177.229 175.328 0.024 0.000 1.017 744 H CA 1.000 57.061 56.048 0.021 0.000 1.322 744 H CB 0.343 30.118 29.762 0.021 0.000 1.426 744 H HN 0.393 nan 8.280 nan 0.000 0.546 745 A N 1.713 124.616 122.820 0.138 0.000 1.832 745 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 745 A C 2.325 179.947 177.584 0.063 0.000 1.242 745 A CA 0.534 52.626 52.037 0.091 0.000 0.603 745 A CB -0.550 18.495 19.000 0.075 0.000 0.902 745 A HN 0.099 nan 8.150 nan 0.000 0.455 746 I N 0.808 121.408 120.570 0.050 0.000 2.093 746 I HA -0.265 3.904 4.170 -0.000 0.000 0.239 746 I C -0.224 175.914 176.117 0.035 0.000 1.026 746 I CA 2.430 63.754 61.300 0.040 0.000 1.295 746 I CB -2.875 35.145 38.000 0.033 0.000 1.007 746 I HN 0.177 nan 8.210 nan 0.000 0.401 747 P HA -0.207 nan 4.420 nan 0.000 0.221 747 P C 1.420 178.740 177.300 0.034 0.000 1.160 747 P CA 2.019 65.132 63.100 0.022 0.000 0.933 747 P CB -0.264 31.442 31.700 0.010 0.000 0.793 748 N N -1.097 117.630 118.700 0.043 0.000 2.171 748 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 748 N C 1.941 177.486 175.510 0.059 0.000 1.021 748 N CA 0.807 53.889 53.050 0.053 0.000 0.854 748 N CB -0.539 37.985 38.487 0.061 0.000 0.994 748 N HN 0.148 nan 8.380 nan 0.000 0.426 749 L N 1.063 122.319 121.223 0.056 0.000 2.012 749 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 749 L C 2.469 179.374 176.870 0.057 0.000 1.073 749 L CA 1.097 55.971 54.840 0.057 0.000 0.748 749 L CB -0.470 41.620 42.059 0.052 0.000 0.891 749 L HN -0.011 nan 8.230 nan 0.000 0.431 750 V N 0.472 120.416 119.914 0.049 0.000 2.255 750 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 750 V C 3.006 179.127 176.094 0.044 0.000 1.051 750 V CA 2.506 64.833 62.300 0.044 0.000 1.018 750 V CB -0.726 31.119 31.823 0.037 0.000 0.641 750 V HN 0.574 nan 8.190 nan 0.000 0.445 751 K N -0.163 120.263 120.400 0.043 0.000 2.442 751 K HA -0.200 4.120 4.320 -0.000 0.000 0.199 751 K C 1.624 178.253 176.600 0.050 0.000 1.044 751 K CA 2.025 58.335 56.287 0.038 0.000 0.941 751 K CB -2.042 30.479 32.500 0.035 0.000 0.759 751 K HN 0.844 nan 8.250 nan 0.000 0.472 752 N N 0.231 118.976 118.700 0.076 0.000 2.409 752 N HA 0.233 4.973 4.740 -0.000 0.000 0.174 752 N C 0.949 176.525 175.510 0.110 0.000 1.037 752 N CA 0.364 53.487 53.050 0.122 0.000 0.898 752 N CB -0.044 38.545 38.487 0.170 0.000 1.010 752 N HN 0.429 nan 8.380 nan 0.000 0.445 753 L N 1.974 123.244 121.223 0.077 0.000 2.500 753 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 753 L C -1.703 175.189 176.870 0.037 0.000 1.149 753 L CA -1.570 53.307 54.840 0.062 0.000 0.897 753 L CB 0.566 42.655 42.059 0.049 0.000 1.178 753 L HN 0.264 nan 8.230 nan 0.000 0.473 764 F N 1.032 120.982 119.950 -0.000 0.000 2.266 764 F HA 0.671 5.197 4.527 -0.000 0.000 0.287 764 F C 1.793 177.595 175.800 0.003 0.000 1.255 764 F CA 0.237 58.239 58.000 0.002 0.000 1.201 764 F CB 0.759 39.762 39.000 0.006 0.000 1.450 764 F HN 0.300 nan 8.300 nan 0.000 0.510 765 S N -0.443 115.420 115.700 0.272 0.000 2.633 765 S HA 0.022 4.492 4.470 -0.000 0.000 0.257 765 S C 1.122 175.778 174.600 0.093 0.000 1.265 765 S CA -0.187 58.086 58.200 0.121 0.000 0.980 765 S CB 0.616 63.853 63.200 0.061 0.000 1.017 765 S HN 0.650 nan 8.310 nan 0.000 0.577 766 E N 0.105 120.337 120.200 0.052 0.000 2.102 766 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 766 E C 1.407 178.022 176.600 0.026 0.000 0.971 766 E CA 1.061 57.485 56.400 0.039 0.000 0.821 766 E CB -0.417 29.299 29.700 0.027 0.000 0.777 766 E HN 0.813 nan 8.360 nan 0.000 0.460 767 D N -0.372 120.035 120.400 0.012 0.000 2.117 767 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 767 D C 1.742 178.036 176.300 -0.010 0.000 0.987 767 D CA 1.811 55.810 54.000 -0.001 0.000 0.829 767 D CB 0.091 40.886 40.800 -0.010 0.000 0.961 767 D HN 0.070 nan 8.370 nan 0.000 0.460 768 T N -0.683 113.856 114.554 -0.025 0.000 2.665 768 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 768 T C 2.023 176.720 174.700 -0.006 0.000 1.035 768 T CA 1.304 63.369 62.100 -0.059 0.000 1.151 768 T CB -0.483 68.300 68.868 -0.143 0.000 0.862 768 T HN -0.014 nan 8.240 nan 0.000 0.438 769 V N 1.443 121.379 119.914 0.037 0.000 2.255 769 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 769 V C 2.417 178.530 176.094 0.032 0.000 1.051 769 V CA 1.685 64.017 62.300 0.053 0.000 1.018 769 V CB -0.610 31.251 31.823 0.062 0.000 0.641 769 V HN 0.511 nan 8.190 nan 0.000 0.445 770 I N -0.094 120.490 120.570 0.022 0.000 2.248 770 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 770 I C 2.703 178.828 176.117 0.014 0.000 1.107 770 I CA 1.957 63.267 61.300 0.017 0.000 1.373 770 I CB -0.493 37.514 38.000 0.012 0.000 1.055 770 I HN 0.386 nan 8.210 nan 0.000 0.418 771 S N 1.173 116.877 115.700 0.007 0.000 2.345 771 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 771 S C 2.074 176.681 174.600 0.012 0.000 1.031 771 S CA 1.162 59.364 58.200 0.004 0.000 0.996 771 S CB -0.257 62.936 63.200 -0.012 0.000 0.882 771 S HN 0.331 nan 8.310 nan 0.000 0.445 772 I N 1.347 121.926 120.570 0.015 0.000 2.315 772 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 772 I C 2.309 178.446 176.117 0.034 0.000 1.125 772 I CA 1.019 62.336 61.300 0.029 0.000 1.392 772 I CB -0.289 37.738 38.000 0.045 0.000 1.065 772 I HN 0.379 nan 8.210 nan 0.000 0.424 773 L N 0.217 121.459 121.223 0.032 0.000 2.068 773 L HA -0.170 4.170 4.340 -0.000 0.000 0.204 773 L C 2.010 178.897 176.870 0.029 0.000 1.076 773 L CA 1.722 56.581 54.840 0.032 0.000 0.753 773 L CB -0.625 41.451 42.059 0.029 0.000 0.910 773 L HN 0.259 nan 8.230 nan 0.000 0.439 774 N N -0.961 117.753 118.700 0.024 0.000 2.272 774 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 774 N C 1.560 177.085 175.510 0.026 0.000 1.014 774 N CA 1.684 54.747 53.050 0.023 0.000 0.870 774 N CB 0.034 38.532 38.487 0.018 0.000 0.975 774 N HN 0.226 nan 8.380 nan 0.000 0.433 775 T N 0.094 114.664 114.554 0.027 0.000 2.809 775 T HA 0.062 4.412 4.350 -0.000 0.000 0.260 775 T C 1.807 176.529 174.700 0.037 0.000 1.039 775 T CA 0.368 62.486 62.100 0.030 0.000 1.141 775 T CB -0.129 68.757 68.868 0.029 0.000 0.869 775 T HN 0.054 nan 8.240 nan 0.000 0.437 776 I N 2.224 122.818 120.570 0.040 0.000 2.185 776 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 776 I C 2.317 178.463 176.117 0.049 0.000 1.088 776 I CA 1.216 62.544 61.300 0.046 0.000 1.347 776 I CB -0.378 37.650 38.000 0.047 0.000 1.041 776 I HN 0.205 nan 8.210 nan 0.000 0.415 777 N N 0.517 119.243 118.700 0.043 0.000 2.039 777 N HA -0.270 4.470 4.740 -0.000 0.000 0.193 777 N C 1.884 177.420 175.510 0.044 0.000 1.044 777 N CA 1.747 54.823 53.050 0.043 0.000 0.847 777 N CB -0.228 38.279 38.487 0.033 0.000 1.030 777 N HN 0.274 nan 8.380 nan 0.000 0.422 778 E N -0.332 119.891 120.200 0.037 0.000 2.267 778 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 778 E C 1.678 178.304 176.600 0.043 0.000 0.998 778 E CA 0.627 57.048 56.400 0.036 0.000 0.830 778 E CB -0.228 29.490 29.700 0.029 0.000 0.751 778 E HN 0.274 nan 8.360 nan 0.000 0.491 779 V N 1.207 121.149 119.914 0.047 0.000 2.453 779 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 779 V C 1.784 177.916 176.094 0.063 0.000 1.048 779 V CA 1.672 64.002 62.300 0.051 0.000 1.049 779 V CB -0.644 31.210 31.823 0.050 0.000 0.672 779 V HN 0.482 nan 8.190 nan 0.000 0.457 780 I N -1.217 119.400 120.570 0.079 0.000 2.889 780 I HA 0.615 4.784 4.170 -0.000 0.000 0.315 780 I C 0.542 176.752 176.117 0.156 0.000 1.207 780 I CA -0.290 61.083 61.300 0.120 0.000 1.202 780 I CB 0.243 38.327 38.000 0.141 0.000 1.693 780 I HN 0.032 nan 8.210 nan 0.000 0.538 781 A N 3.558 126.452 122.820 0.124 0.000 3.012 781 A HA 0.594 4.913 4.320 -0.000 0.000 0.295 781 A C 0.207 177.898 177.584 0.178 0.000 1.338 781 A CA -0.119 51.995 52.037 0.128 0.000 0.981 781 A CB -0.228 18.813 19.000 0.069 0.000 1.091 781 A HN 0.810 nan 8.150 nan 0.000 0.602 796 I N 2.820 123.416 120.570 0.042 0.000 2.830 796 I HA 0.064 4.234 4.170 -0.000 0.000 0.263 796 I C 3.158 179.294 176.117 0.031 0.000 1.230 796 I CA 2.203 63.529 61.300 0.045 0.000 1.480 796 I CB -0.971 37.066 38.000 0.062 0.000 1.095 796 I HN 0.762 nan 8.210 nan 0.000 0.455 797 E N 1.733 121.949 120.200 0.026 0.000 2.077 797 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 797 E C 2.105 178.714 176.600 0.014 0.000 0.989 797 E CA 1.450 57.861 56.400 0.017 0.000 0.800 797 E CB -0.503 29.207 29.700 0.015 0.000 0.746 797 E HN 0.538 nan 8.360 nan 0.000 0.452 798 K N -0.385 120.026 120.400 0.018 0.000 2.031 798 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 798 K C 2.740 179.351 176.600 0.018 0.000 1.049 798 K CA 1.481 57.778 56.287 0.017 0.000 0.939 798 K CB -0.872 31.641 32.500 0.021 0.000 0.717 798 K HN 0.409 nan 8.250 nan 0.000 0.438 799 L N 1.150 122.387 121.223 0.023 0.000 2.051 799 L HA -0.180 4.160 4.340 -0.000 0.000 0.214 799 L C 2.663 179.540 176.870 0.012 0.000 1.076 799 L CA 2.138 56.991 54.840 0.022 0.000 0.758 799 L CB -1.672 40.406 42.059 0.030 0.000 0.890 799 L HN 0.052 nan 8.230 nan 0.000 0.433 800 V N -1.054 118.864 119.914 0.007 0.000 2.446 800 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 800 V C 2.499 178.591 176.094 -0.004 0.000 1.039 800 V CA 1.134 63.431 62.300 -0.004 0.000 1.045 800 V CB -0.276 31.540 31.823 -0.011 0.000 0.681 800 V HN 0.703 nan 8.190 nan 0.000 0.459 801 L N 0.565 121.789 121.223 0.001 0.000 2.151 801 L HA -0.280 4.059 4.340 -0.000 0.000 0.215 801 L C 2.522 179.392 176.870 0.001 0.000 1.084 801 L CA 2.364 57.204 54.840 0.000 0.000 0.764 801 L CB -0.369 41.692 42.059 0.003 0.000 0.891 801 L HN 0.402 nan 8.230 nan 0.000 0.435 802 I N -1.113 119.460 120.570 0.004 0.000 2.333 802 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 802 I C 2.273 178.391 176.117 0.002 0.000 1.106 802 I CA 1.912 63.216 61.300 0.006 0.000 1.411 802 I CB -1.345 36.662 38.000 0.012 0.000 1.082 802 I HN 0.413 nan 8.210 nan 0.000 0.420 803 N N 1.284 119.982 118.700 -0.002 0.000 2.453 803 N HA -0.094 4.645 4.740 -0.000 0.000 0.183 803 N C 1.543 177.046 175.510 -0.011 0.000 1.041 803 N CA 1.632 54.678 53.050 -0.008 0.000 0.900 803 N CB -0.003 38.476 38.487 -0.014 0.000 0.961 803 N HN 0.702 nan 8.380 nan 0.000 0.443 804 K N -0.465 119.929 120.400 -0.010 0.000 2.413 804 K HA 0.224 4.543 4.320 -0.000 0.000 0.204 804 K C 0.837 177.432 176.600 -0.008 0.000 1.041 804 K CA -0.204 56.076 56.287 -0.012 0.000 1.082 804 K CB -0.023 32.468 32.500 -0.015 0.000 0.871 804 K HN 0.119 nan 8.250 nan 0.000 0.535 809 S N 0.308 116.013 115.700 0.007 0.000 2.650 809 S HA 0.448 4.918 4.470 -0.000 0.000 0.251 809 S C 1.523 176.125 174.600 0.003 0.000 1.325 809 S CA 0.784 58.986 58.200 0.005 0.000 0.967 809 S CB 0.469 63.672 63.200 0.006 0.000 1.000 809 S HN 1.778 nan 8.310 nan 0.000 0.584 810 E N -0.163 120.038 120.200 0.001 0.000 2.318 810 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 810 E C 1.755 178.356 176.600 0.001 0.000 0.998 810 E CA 0.967 57.367 56.400 -0.000 0.000 0.859 810 E CB -0.726 28.973 29.700 -0.001 0.000 0.812 810 E HN 0.782 nan 8.360 nan 0.000 0.492 811 K N -0.064 120.338 120.400 0.003 0.000 2.044 811 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 811 K C 2.302 178.906 176.600 0.006 0.000 1.049 811 K CA 1.201 57.491 56.287 0.004 0.000 0.945 811 K CB 0.095 32.598 32.500 0.005 0.000 0.724 811 K HN 0.395 nan 8.250 nan 0.000 0.440 812 E N 1.252 121.457 120.200 0.007 0.000 2.106 812 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 812 E C 2.219 178.824 176.600 0.009 0.000 0.984 812 E CA 1.083 57.490 56.400 0.010 0.000 0.806 812 E CB -0.110 29.598 29.700 0.013 0.000 0.750 812 E HN 0.269 nan 8.360 nan 0.000 0.458 813 V N 1.132 121.049 119.914 0.005 0.000 2.270 813 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 813 V C 2.571 178.666 176.094 0.001 0.000 1.043 813 V CA 3.262 65.563 62.300 0.002 0.000 1.014 813 V CB -1.676 30.146 31.823 -0.002 0.000 0.645 813 V HN 0.332 nan 8.190 nan 0.000 0.447 814 R N 0.064 120.564 120.500 0.001 0.000 2.159 814 R HA 0.096 4.435 4.340 -0.000 0.000 0.237 814 R C 2.412 178.714 176.300 0.004 0.000 1.131 814 R CA 2.566 58.666 56.100 0.000 0.000 0.982 814 R CB -1.522 28.778 30.300 0.000 0.000 0.868 814 R HN 1.221 nan 8.270 nan 0.000 0.453 815 A N 0.482 123.306 122.820 0.007 0.000 1.872 815 A HA 0.366 4.685 4.320 -0.000 0.000 0.214 815 A C 2.805 180.397 177.584 0.013 0.000 1.187 815 A CA 1.456 53.500 52.037 0.011 0.000 0.614 815 A CB -0.752 18.256 19.000 0.013 0.000 0.826 815 A HN 0.953 nan 8.150 nan 0.000 0.442 816 A N -0.315 122.513 122.820 0.012 0.000 2.070 816 A HA 0.197 4.517 4.320 -0.000 0.000 0.220 816 A C 2.304 179.893 177.584 0.009 0.000 1.159 816 A CA 1.906 53.950 52.037 0.013 0.000 0.656 816 A CB -0.647 18.359 19.000 0.011 0.000 0.800 816 A HN 0.924 nan 8.150 nan 0.000 0.453 817 A N -0.638 122.184 122.820 0.004 0.000 1.903 817 A HA 0.192 4.511 4.320 -0.000 0.000 0.213 817 A C 1.985 179.571 177.584 0.003 0.000 1.185 817 A CA 0.991 53.027 52.037 -0.002 0.000 0.628 817 A CB -0.429 18.567 19.000 -0.008 0.000 0.830 817 A HN 0.408 nan 8.150 nan 0.000 0.446 818 L N -0.344 120.883 121.223 0.007 0.000 2.362 818 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 818 L C 2.267 179.146 176.870 0.016 0.000 1.134 818 L CA 0.420 55.266 54.840 0.009 0.000 0.807 818 L CB -0.071 41.993 42.059 0.008 0.000 0.927 818 L HN 0.248 nan 8.230 nan 0.000 0.447 819 V N -0.603 119.325 119.914 0.022 0.000 2.407 819 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 819 V C 2.565 178.686 176.094 0.046 0.000 1.041 819 V CA 1.577 63.898 62.300 0.034 0.000 1.040 819 V CB -0.088 31.757 31.823 0.037 0.000 0.671 819 V HN 0.425 nan 8.190 nan 0.000 0.455 820 L N -0.669 120.577 121.223 0.038 0.000 1.988 820 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 820 L C 2.747 179.661 176.870 0.073 0.000 1.071 820 L CA 2.921 57.792 54.840 0.051 0.000 0.744 820 L CB -2.038 40.025 42.059 0.006 0.000 0.893 820 L HN 0.488 nan 8.230 nan 0.000 0.433 821 Q N -1.173 118.650 119.800 0.038 0.000 2.325 821 Q HA -0.269 4.070 4.340 -0.000 0.000 0.211 821 Q C 2.109 178.135 176.000 0.044 0.000 0.988 821 Q CA 2.647 58.477 55.803 0.045 0.000 0.887 821 Q CB -1.583 27.164 28.738 0.015 0.000 0.915 821 Q HN 0.814 nan 8.270 nan 0.000 0.440 822 T N -0.622 113.942 114.554 0.016 0.000 3.046 822 T HA 0.189 4.539 4.350 -0.000 0.000 0.242 822 T C 1.854 176.483 174.700 -0.119 0.000 1.018 822 T CA 0.367 62.427 62.100 -0.067 0.000 1.131 822 T CB -0.157 68.676 68.868 -0.058 0.000 0.904 822 T HN 0.571 nan 8.240 nan 0.000 0.459 823 I N 0.205 120.788 120.570 0.021 0.000 2.236 823 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 823 I C 2.040 178.228 176.117 0.118 0.000 1.102 823 I CA 1.540 62.903 61.300 0.104 0.000 1.365 823 I CB -0.058 38.043 38.000 0.169 0.000 1.051 823 I HN 0.478 nan 8.210 nan 0.000 0.420 824 W N 1.616 122.879 121.300 -0.061 0.000 2.800 824 W HA 0.023 4.683 4.660 -0.000 0.000 0.249 824 W C 1.864 178.325 176.519 -0.097 0.000 1.294 824 W CA 0.748 58.067 57.345 -0.045 0.000 1.402 824 W CB -0.106 29.336 29.460 -0.031 0.000 1.126 824 W HN 0.291 nan 8.180 nan 0.000 0.652 825 G N -0.434 108.254 108.800 -0.187 0.000 2.708 825 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.210 825 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.210 825 G C -0.462 174.199 174.900 -0.398 0.000 1.141 825 G CA 0.170 45.081 45.100 -0.316 0.000 0.788 825 G HN 0.128 nan 8.290 nan 0.000 0.531 826 Y N 1.082 121.279 120.300 -0.171 0.000 2.593 826 Y HA 0.551 5.101 4.550 -0.000 0.000 0.331 826 Y C 0.848 176.579 175.900 -0.281 0.000 0.986 826 Y CA -1.327 56.666 58.100 -0.177 0.000 1.262 826 Y CB 0.006 38.396 38.460 -0.116 0.000 1.098 826 Y HN 0.134 nan 8.280 nan 0.000 0.506 827 K N 0.000 120.349 120.400 -0.084 0.000 2.780 827 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 827 K CA 0.000 56.194 56.287 -0.154 0.000 0.838 827 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 827 K HN 0.000 nan 8.250 nan 0.000 0.543