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 1nph_1_A DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY XXXXXXGQII DATA SEQUENCE YNWQGAQSTQ DEVAASAILT AQLDEELGGT PVQSRVVQGK EPAHLMSLFG DATA SEQUENCE GKPMIIYKGG TSRDGGQTAP ASIRLFQVRA SSSGATRAVE VMPKSGALNS DATA SEQUENCE NDAFVLKTPS AAYLWVGAGA SEAEKTAAQE LLKVLRSQHV QVEEGSEPDG DATA SEQUENCE FWEALGGKTS YRTSPRLKDK KMDAHPPRLF ACSNRIGRFV IEEVPGELMQ DATA SEQUENCE EDLATDDVML LDTWDQVFVW VGKDSQEEEK TEALTSAKRY IETDPANRDR DATA SEQUENCE RTPITVVRQG FEPPSFVGWF LGWDNNYWS 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 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.407 176.300 0.179 0.000 2.045 414 D CA 0.000 54.094 54.000 0.157 0.000 0.868 414 D CB 0.000 40.907 40.800 0.179 0.000 0.688 415 D N -0.968 119.569 120.400 0.228 0.000 2.475 415 D HA 0.317 4.957 4.640 0.000 0.000 0.306 415 D C 1.436 177.763 176.300 0.045 0.000 1.304 415 D CA 0.701 54.772 54.000 0.118 0.000 0.862 415 D CB 1.349 42.205 40.800 0.093 0.000 1.306 415 D HN 0.563 nan 8.370 nan 0.000 0.494 416 G N 1.542 110.357 108.800 0.025 0.000 2.205 416 G HA2 -0.426 3.534 3.960 0.000 0.000 0.269 416 G HA3 -0.426 3.534 3.960 0.000 0.000 0.269 416 G C 1.392 176.338 174.900 0.077 0.000 0.977 416 G CA 1.873 46.805 45.100 -0.280 0.000 0.652 416 G HN 0.428 nan 8.290 nan 0.000 0.539 417 T N -1.120 113.526 114.554 0.153 0.000 2.962 417 T HA 0.330 4.680 4.350 0.000 0.000 0.270 417 T C 1.780 176.569 174.700 0.148 0.000 1.088 417 T CA 1.228 63.398 62.100 0.116 0.000 1.127 417 T CB -0.122 68.794 68.868 0.080 0.000 0.883 417 T HN 1.436 nan 8.240 nan 0.000 0.493 418 G N 0.679 109.626 108.800 0.246 0.000 2.664 418 G HA2 0.288 4.248 3.960 0.000 0.000 0.242 418 G HA3 0.288 4.248 3.960 0.000 0.000 0.242 418 G C -0.303 174.615 174.900 0.030 0.000 1.225 418 G CA -0.654 44.447 45.100 0.001 0.000 0.849 418 G HN 0.582 nan 8.290 nan 0.000 0.581 419 Q N -0.385 119.373 119.800 -0.070 0.000 2.454 419 Q HA 0.404 4.744 4.340 0.000 0.000 0.247 419 Q C 0.059 176.067 176.000 0.013 0.000 1.028 419 Q CA 0.258 56.054 55.803 -0.012 0.000 0.910 419 Q CB 0.386 29.106 28.738 -0.029 0.000 1.276 419 Q HN 0.661 nan 8.270 nan 0.000 0.489 420 K N 0.886 121.321 120.400 0.060 0.000 2.610 420 K HA 0.338 4.658 4.320 0.000 0.000 0.278 420 K C -1.669 174.924 176.600 -0.011 0.000 0.964 420 K CA -0.859 55.462 56.287 0.055 0.000 0.859 420 K CB 1.196 33.752 32.500 0.093 0.000 1.434 420 K HN 0.525 nan 8.250 nan 0.000 0.410 421 Q N 1.753 121.470 119.800 -0.138 0.000 2.356 421 Q HA 0.572 4.912 4.340 0.000 0.000 0.270 421 Q C -0.983 174.590 176.000 -0.711 0.000 1.058 421 Q CA -0.898 54.648 55.803 -0.429 0.000 0.802 421 Q CB 2.652 31.041 28.738 -0.582 0.000 1.303 421 Q HN 0.496 nan 8.270 nan 0.000 0.444 422 I N 1.304 121.398 120.570 -0.794 0.000 2.465 422 I HA 0.492 4.662 4.170 0.000 0.000 0.291 422 I C -0.813 175.037 176.117 -0.446 0.000 1.014 422 I CA -0.716 60.273 61.300 -0.520 0.000 1.093 422 I CB 1.425 39.095 38.000 -0.550 0.000 1.267 422 I HN 0.383 nan 8.210 nan 0.000 0.431 423 W N 4.566 125.956 121.300 0.151 0.000 2.781 423 W HA 0.513 5.174 4.660 0.000 0.000 0.345 423 W C -0.199 176.333 176.519 0.021 0.000 1.085 423 W CA -0.771 56.633 57.345 0.099 0.000 1.198 423 W CB 2.159 31.662 29.460 0.072 0.000 1.423 423 W HN 0.250 nan 8.180 nan 0.000 0.532 424 R N 3.529 124.088 120.500 0.098 0.000 2.358 424 R HA 0.234 4.574 4.340 0.000 0.000 0.309 424 R C -0.453 175.781 176.300 -0.111 0.000 1.026 424 R CA -0.670 55.242 56.100 -0.314 0.000 0.909 424 R CB 0.285 30.279 30.300 -0.509 0.000 1.153 424 R HN 0.560 nan 8.270 nan 0.000 0.515 425 I N 0.716 121.256 120.570 -0.049 0.000 2.919 425 I HA 0.002 4.172 4.170 0.000 0.000 0.303 425 I C -0.483 175.621 176.117 -0.022 0.000 1.221 425 I CA 0.754 62.052 61.300 -0.002 0.000 1.444 425 I CB 0.232 38.249 38.000 0.029 0.000 1.331 425 I HN 0.501 nan 8.210 nan 0.000 0.572 426 E N 4.429 124.625 120.200 -0.007 0.000 2.409 426 E HA 0.464 4.814 4.350 0.000 0.000 0.259 426 E C 0.629 177.227 176.600 -0.004 0.000 0.932 426 E CA -0.059 56.335 56.400 -0.010 0.000 0.809 426 E CB 1.317 31.011 29.700 -0.011 0.000 1.341 426 E HN 1.039 nan 8.360 nan 0.000 0.405 427 G N 2.990 111.788 108.800 -0.002 0.000 4.754 427 G HA2 -0.442 3.518 3.960 0.000 0.000 0.222 427 G HA3 -0.442 3.518 3.960 0.000 0.000 0.222 427 G C 0.951 175.850 174.900 -0.002 0.000 1.377 427 G CA 1.134 46.233 45.100 -0.002 0.000 0.942 427 G HN 0.949 nan 8.290 nan 0.000 0.671 428 S N -1.180 114.517 115.700 -0.004 0.000 2.475 428 S HA 0.251 4.721 4.470 0.000 0.000 0.270 428 S C 0.352 174.944 174.600 -0.014 0.000 1.026 428 S CA 0.680 58.875 58.200 -0.008 0.000 1.437 428 S CB 0.043 63.238 63.200 -0.008 0.000 1.215 428 S HN 0.725 nan 8.310 nan 0.000 0.648 429 N N 1.617 120.311 118.700 -0.011 0.000 2.431 429 N HA 0.348 5.088 4.740 0.000 0.000 0.289 429 N C -0.629 174.871 175.510 -0.016 0.000 1.277 429 N CA -0.208 52.833 53.050 -0.016 0.000 0.972 429 N CB 0.643 39.129 38.487 -0.002 0.000 1.143 429 N HN 0.204 nan 8.380 nan 0.000 0.578 430 K N 1.545 121.934 120.400 -0.017 0.000 3.157 430 K HA 0.131 4.451 4.320 0.000 0.000 0.173 430 K C -0.945 175.738 176.600 0.138 0.000 1.127 430 K CA -0.266 56.019 56.287 -0.004 0.000 0.849 430 K CB 0.218 32.606 32.500 -0.187 0.000 1.038 430 K HN 0.393 nan 8.250 nan 0.000 0.603 431 V N 0.432 120.448 119.914 0.169 0.000 2.740 431 V HA 0.385 4.505 4.120 0.000 0.000 0.303 431 V C -2.438 173.869 176.094 0.355 0.000 1.054 431 V CA -1.355 61.082 62.300 0.229 0.000 1.106 431 V CB 0.317 32.210 31.823 0.117 0.000 0.957 431 V HN 0.355 nan 8.190 nan 0.000 0.486 432 P HA 0.464 nan 4.420 nan 0.000 0.273 432 P C -0.379 176.968 177.300 0.079 0.000 1.250 432 P CA 0.274 63.438 63.100 0.105 0.000 0.793 432 P CB 0.516 32.245 31.700 0.049 0.000 1.011 433 V N 0.783 120.734 119.914 0.061 0.000 2.459 433 V HA 0.267 4.387 4.120 0.000 0.000 0.295 433 V C 0.342 176.533 176.094 0.162 0.000 1.029 433 V CA -0.869 61.532 62.300 0.168 0.000 0.874 433 V CB 0.997 32.967 31.823 0.245 0.000 0.985 433 V HN 0.413 nan 8.190 nan 0.000 0.438 434 D N 5.900 126.344 120.400 0.072 0.000 2.536 434 D HA 0.010 4.650 4.640 0.000 0.000 0.260 434 D C -1.362 174.805 176.300 -0.222 0.000 1.270 434 D CA -0.774 53.202 54.000 -0.042 0.000 0.934 434 D CB 1.445 42.236 40.800 -0.015 0.000 1.129 434 D HN 0.439 nan 8.370 nan 0.000 0.533 435 P HA -0.200 nan 4.420 nan 0.000 0.218 435 P C 0.750 177.531 177.300 -0.865 0.000 1.147 435 P CA 1.642 64.055 63.100 -1.145 0.000 0.827 435 P CB 0.234 31.559 31.700 -0.625 0.000 0.778 436 A N -1.289 121.290 122.820 -0.403 0.000 2.030 436 A HA -0.018 4.302 4.320 0.000 0.000 0.215 436 A C 1.777 179.270 177.584 -0.153 0.000 1.164 436 A CA 1.540 53.438 52.037 -0.232 0.000 0.697 436 A CB -1.224 17.690 19.000 -0.144 0.000 0.827 436 A HN 0.303 nan 8.150 nan 0.000 0.457 437 T N -3.907 110.571 114.554 -0.127 0.000 3.251 437 T HA 0.257 4.607 4.350 0.000 0.000 0.259 437 T C 1.038 175.713 174.700 -0.042 0.000 0.998 437 T CA -0.351 61.709 62.100 -0.066 0.000 0.905 437 T CB -0.804 68.057 68.868 -0.013 0.000 1.067 437 T HN 0.472 nan 8.240 nan 0.000 0.569 438 Y N 1.700 121.891 120.300 -0.182 0.000 2.049 438 Y HA -0.069 4.481 4.550 0.000 0.000 0.277 438 Y C 2.932 178.598 175.900 -0.391 0.000 1.143 438 Y CA 0.588 58.562 58.100 -0.210 0.000 1.115 438 Y CB -0.561 37.884 38.460 -0.025 0.000 0.975 438 Y HN 0.501 nan 8.280 nan 0.000 0.487 439 G N -0.322 108.428 108.800 -0.082 0.000 2.568 439 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 439 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 439 G C 0.238 174.687 174.900 -0.751 0.000 1.104 439 G CA 0.455 45.224 45.100 -0.552 0.000 0.738 439 G HN 0.317 nan 8.290 nan 0.000 0.574 440 Q N -0.882 118.457 119.800 -0.768 0.000 2.222 440 Q HA 0.686 5.026 4.340 0.000 0.000 0.252 440 Q C -1.032 174.184 176.000 -1.307 0.000 0.926 440 Q CA -0.196 55.075 55.803 -0.886 0.000 0.899 440 Q CB 1.567 29.888 28.738 -0.694 0.000 1.250 440 Q HN 0.248 nan 8.270 nan 0.000 0.441 441 F N -0.087 119.378 119.950 -0.807 0.000 2.631 441 F HA 0.392 4.919 4.527 0.000 0.000 0.308 441 F C -1.197 174.354 175.800 -0.415 0.000 1.097 441 F CA -0.891 56.648 58.000 -0.769 0.000 0.952 441 F CB 1.284 39.499 39.000 -1.308 0.000 1.307 441 F HN 0.367 nan 8.300 nan 0.000 0.450 442 Y N 0.861 121.350 120.300 0.315 0.000 2.385 442 Y HA 0.383 4.933 4.550 0.000 0.000 0.341 442 Y C 1.217 177.405 175.900 0.479 0.000 0.965 442 Y CA -0.325 58.025 58.100 0.417 0.000 1.180 442 Y CB 1.548 40.272 38.460 0.440 0.000 1.139 442 Y HN 0.805 nan 8.280 nan 0.000 0.502 443 G N 2.392 111.489 108.800 0.495 0.000 2.503 443 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 443 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 443 G C 1.608 176.699 174.900 0.319 0.000 1.131 443 G CA 0.879 46.220 45.100 0.400 0.000 0.756 443 G HN 0.871 nan 8.290 nan 0.000 0.572 444 G N -0.273 108.717 108.800 0.317 0.000 3.332 444 G HA2 0.421 4.381 3.960 0.000 0.000 0.242 444 G HA3 0.421 4.381 3.960 0.000 0.000 0.242 444 G C -0.604 174.421 174.900 0.207 0.000 1.276 444 G CA -0.006 45.217 45.100 0.206 0.000 0.988 444 G HN 0.423 nan 8.290 nan 0.000 0.517 445 D N -1.739 118.854 120.400 0.322 0.000 2.622 445 D HA 0.470 5.110 4.640 0.000 0.000 0.255 445 D C -0.869 175.710 176.300 0.465 0.000 1.246 445 D CA -0.440 53.745 54.000 0.309 0.000 0.795 445 D CB 1.373 42.340 40.800 0.277 0.000 1.369 445 D HN -0.064 nan 8.370 nan 0.000 0.425 446 S N 0.137 116.037 115.700 0.333 0.000 2.593 446 S HA 0.692 5.162 4.470 0.000 0.000 0.297 446 S C -1.320 173.539 174.600 0.432 0.000 1.112 446 S CA -0.561 57.900 58.200 0.435 0.000 1.043 446 S CB 0.618 63.954 63.200 0.226 0.000 1.054 446 S HN 0.305 nan 8.310 nan 0.000 0.516 447 Y N 0.288 120.834 120.300 0.409 0.000 2.605 447 Y HA 0.632 5.182 4.550 0.000 0.000 0.343 447 Y C -0.299 175.803 175.900 0.337 0.000 1.036 447 Y CA -1.099 57.225 58.100 0.374 0.000 1.065 447 Y CB 1.189 39.891 38.460 0.403 0.000 1.288 447 Y HN 0.422 nan 8.280 nan 0.000 0.481 448 I N 3.987 124.858 120.570 0.501 0.000 2.468 448 I HA 0.410 4.580 4.170 0.000 0.000 0.284 448 I C -1.189 175.239 176.117 0.518 0.000 1.038 448 I CA -0.732 60.833 61.300 0.442 0.000 1.083 448 I CB 1.355 39.572 38.000 0.362 0.000 1.223 448 I HN 0.460 nan 8.210 nan 0.000 0.443 449 I N 5.642 126.458 120.570 0.411 0.000 2.603 449 I HA 0.624 4.794 4.170 0.000 0.000 0.300 449 I C -1.590 174.717 176.117 0.316 0.000 1.017 449 I CA -0.577 60.911 61.300 0.313 0.000 1.098 449 I CB 2.106 40.224 38.000 0.197 0.000 1.279 449 I HN 0.462 nan 8.210 nan 0.000 0.437 450 L N 6.065 127.451 121.223 0.272 0.000 2.356 450 L HA 0.540 4.880 4.340 0.000 0.000 0.277 450 L C -1.953 175.041 176.870 0.206 0.000 0.996 450 L CA -0.544 54.446 54.840 0.250 0.000 0.822 450 L CB 1.618 43.886 42.059 0.348 0.000 1.256 450 L HN 0.906 nan 8.230 nan 0.000 0.413 451 Y N 5.383 125.699 120.300 0.026 0.000 2.562 451 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 451 Y C -0.781 175.130 175.900 0.018 0.000 1.025 451 Y CA -0.896 57.215 58.100 0.019 0.000 1.082 451 Y CB 1.966 40.452 38.460 0.044 0.000 1.264 451 Y HN 0.595 nan 8.280 nan 0.000 0.478 452 N N 3.063 121.262 118.700 -0.835 0.000 2.448 452 N HA 0.256 4.996 4.740 0.000 0.000 0.279 452 N C -0.424 174.663 175.510 -0.705 0.000 1.025 452 N CA -0.276 52.445 53.050 -0.549 0.000 0.898 452 N CB 0.914 39.210 38.487 -0.319 0.000 1.303 452 N HN 0.763 nan 8.380 nan 0.000 0.495 461 Q N -0.148 119.631 119.800 -0.034 0.000 2.222 461 Q HA 0.760 5.101 4.340 0.000 0.000 0.252 461 Q C 0.113 176.101 176.000 -0.020 0.000 0.926 461 Q CA -0.592 55.193 55.803 -0.030 0.000 0.899 461 Q CB 2.653 31.380 28.738 -0.018 0.000 1.250 461 Q HN 0.988 nan 8.270 nan 0.000 0.441 462 I N 0.265 120.830 120.570 -0.009 0.000 2.439 462 I HA 0.746 4.916 4.170 0.000 0.000 0.285 462 I C -0.250 175.769 176.117 -0.164 0.000 1.021 462 I CA -0.723 60.511 61.300 -0.111 0.000 1.091 462 I CB 0.942 38.836 38.000 -0.175 0.000 1.242 462 I HN 0.689 nan 8.210 nan 0.000 0.439 463 I N 4.614 125.106 120.570 -0.130 0.000 2.331 463 I HA 0.837 5.008 4.170 0.000 0.000 0.292 463 I C -0.656 175.420 176.117 -0.069 0.000 0.998 463 I CA -0.989 60.290 61.300 -0.036 0.000 1.267 463 I CB 0.327 38.357 38.000 0.050 0.000 1.386 463 I HN 0.685 nan 8.210 nan 0.000 0.476 464 Y N 3.398 123.787 120.300 0.149 0.000 2.387 464 Y HA 0.451 5.001 4.550 0.000 0.000 0.330 464 Y C 0.784 176.788 175.900 0.173 0.000 1.133 464 Y CA -0.838 57.346 58.100 0.140 0.000 1.152 464 Y CB 1.727 40.259 38.460 0.121 0.000 1.215 464 Y HN 0.762 nan 8.280 nan 0.000 0.466 465 N N 2.918 121.832 118.700 0.356 0.000 2.804 465 N HA 0.099 4.840 4.740 0.000 0.000 0.251 465 N C -1.402 174.279 175.510 0.285 0.000 1.250 465 N CA -0.456 52.763 53.050 0.282 0.000 0.820 465 N CB 0.365 38.963 38.487 0.185 0.000 1.156 465 N HN 0.651 nan 8.380 nan 0.000 0.512 466 W N 2.596 123.960 121.300 0.107 0.000 2.216 466 W HA 0.108 4.768 4.660 0.000 0.000 0.326 466 W C 0.005 176.565 176.519 0.068 0.000 1.319 466 W CA 0.058 57.409 57.345 0.011 0.000 1.213 466 W CB 0.739 30.116 29.460 -0.138 0.000 1.171 466 W HN 0.329 nan 8.180 nan 0.000 0.557 467 Q N 5.010 124.557 119.800 -0.422 0.000 2.339 467 Q HA 0.391 4.731 4.340 0.000 0.000 0.268 467 Q C 0.179 175.687 176.000 -0.819 0.000 1.027 467 Q CA -0.647 54.937 55.803 -0.365 0.000 0.759 467 Q CB 1.000 29.598 28.738 -0.234 0.000 1.244 467 Q HN 0.685 nan 8.270 nan 0.000 0.464 468 G N 1.880 110.403 108.800 -0.462 0.000 2.353 468 G HA2 0.221 4.181 3.960 0.000 0.000 0.239 468 G HA3 0.221 4.181 3.960 0.000 0.000 0.239 468 G C 0.899 175.647 174.900 -0.253 0.000 1.295 468 G CA 0.306 45.173 45.100 -0.387 0.000 0.884 468 G HN 0.856 nan 8.290 nan 0.000 0.537 469 A N 1.831 124.515 122.820 -0.227 0.000 2.024 469 A HA -0.086 4.234 4.320 0.000 0.000 0.220 469 A C 1.831 179.381 177.584 -0.057 0.000 1.164 469 A CA 1.609 53.569 52.037 -0.128 0.000 0.643 469 A CB -0.077 18.876 19.000 -0.078 0.000 0.806 469 A HN 0.643 nan 8.150 nan 0.000 0.451 470 Q N -0.381 119.412 119.800 -0.013 0.000 2.182 470 Q HA 0.315 4.655 4.340 0.000 0.000 0.270 470 Q C -0.026 175.991 176.000 0.027 0.000 0.861 470 Q CA 0.022 55.826 55.803 0.001 0.000 1.098 470 Q CB 0.719 29.469 28.738 0.021 0.000 1.188 470 Q HN 0.300 nan 8.270 nan 0.000 0.464 471 S N 1.013 116.725 115.700 0.020 0.000 2.465 471 S HA 0.512 4.982 4.470 0.000 0.000 0.279 471 S C 0.608 175.219 174.600 0.019 0.000 1.201 471 S CA -0.132 58.097 58.200 0.048 0.000 1.053 471 S CB 0.175 63.412 63.200 0.062 0.000 0.953 471 S HN 0.552 nan 8.310 nan 0.000 0.488 472 T N 2.936 117.504 114.554 0.023 0.000 2.785 472 T HA 0.006 4.356 4.350 0.000 0.000 0.341 472 T C 1.108 175.811 174.700 0.006 0.000 1.093 472 T CA 0.254 62.358 62.100 0.008 0.000 1.103 472 T CB 0.033 68.907 68.868 0.009 0.000 1.011 472 T HN 0.714 nan 8.240 nan 0.000 0.549 473 Q N 1.088 120.888 119.800 -0.001 0.000 1.990 473 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 473 Q C 2.593 178.597 176.000 0.006 0.000 0.980 473 Q CA 2.776 58.579 55.803 -0.000 0.000 0.832 473 Q CB -1.092 27.644 28.738 -0.004 0.000 0.897 473 Q HN 0.995 nan 8.270 nan 0.000 0.427 474 D N -0.054 120.349 120.400 0.005 0.000 2.203 474 D HA -0.249 4.392 4.640 0.000 0.000 0.199 474 D C 1.776 178.084 176.300 0.012 0.000 0.997 474 D CA 2.674 56.678 54.000 0.006 0.000 0.863 474 D CB -0.727 40.075 40.800 0.004 0.000 0.928 474 D HN 0.650 nan 8.370 nan 0.000 0.458 475 E N -0.670 119.540 120.200 0.018 0.000 2.150 475 E HA 0.250 4.600 4.350 0.000 0.000 0.193 475 E C 2.563 179.186 176.600 0.039 0.000 0.985 475 E CA 1.747 58.165 56.400 0.030 0.000 0.814 475 E CB -1.131 28.594 29.700 0.041 0.000 0.752 475 E HN 1.189 nan 8.360 nan 0.000 0.466 476 V N 0.347 120.279 119.914 0.030 0.000 2.446 476 V HA 0.381 4.501 4.120 0.000 0.000 0.244 476 V C 2.862 178.971 176.094 0.026 0.000 1.039 476 V CA 2.238 64.557 62.300 0.031 0.000 1.045 476 V CB -0.899 30.932 31.823 0.014 0.000 0.681 476 V HN 0.582 nan 8.190 nan 0.000 0.459 477 A N 0.435 123.265 122.820 0.017 0.000 1.851 477 A HA -0.007 4.313 4.320 0.000 0.000 0.216 477 A C 2.662 180.254 177.584 0.013 0.000 1.195 477 A CA 3.014 55.059 52.037 0.013 0.000 0.622 477 A CB -1.088 17.917 19.000 0.008 0.000 0.831 477 A HN 1.310 nan 8.150 nan 0.000 0.444 478 A N -0.630 122.198 122.820 0.013 0.000 1.892 478 A HA -0.192 4.128 4.320 0.000 0.000 0.218 478 A C 2.496 180.088 177.584 0.014 0.000 1.188 478 A CA 2.641 54.683 52.037 0.009 0.000 0.631 478 A CB -1.281 17.724 19.000 0.007 0.000 0.822 478 A HN 0.830 nan 8.150 nan 0.000 0.447 479 S N -0.186 115.532 115.700 0.029 0.000 2.381 479 S HA -0.239 4.231 4.470 0.000 0.000 0.230 479 S C 2.143 176.766 174.600 0.038 0.000 1.052 479 S CA 2.341 60.569 58.200 0.046 0.000 1.068 479 S CB -0.627 62.617 63.200 0.074 0.000 0.918 479 S HN 1.053 nan 8.310 nan 0.000 0.448 480 A N 1.482 124.320 122.820 0.031 0.000 1.902 480 A HA 0.117 4.437 4.320 0.000 0.000 0.217 480 A C 2.703 180.293 177.584 0.011 0.000 1.181 480 A CA 2.147 54.200 52.037 0.025 0.000 0.623 480 A CB -1.504 17.509 19.000 0.021 0.000 0.818 480 A HN 1.163 nan 8.150 nan 0.000 0.443 481 I N -0.974 119.599 120.570 0.004 0.000 2.335 481 I HA -0.038 4.132 4.170 0.000 0.000 0.251 481 I C 2.471 178.577 176.117 -0.018 0.000 1.129 481 I CA 2.154 63.450 61.300 -0.006 0.000 1.402 481 I CB -1.175 36.820 38.000 -0.007 0.000 1.069 481 I HN 0.426 nan 8.210 nan 0.000 0.424 482 L N 0.081 121.291 121.223 -0.021 0.000 2.168 482 L HA 0.037 4.377 4.340 0.000 0.000 0.203 482 L C 2.995 179.835 176.870 -0.051 0.000 1.078 482 L CA 1.477 56.287 54.840 -0.049 0.000 0.780 482 L CB -0.789 41.234 42.059 -0.060 0.000 0.939 482 L HN 0.536 nan 8.230 nan 0.000 0.451 483 T N -0.998 113.548 114.554 -0.013 0.000 3.155 483 T HA 0.128 4.478 4.350 0.000 0.000 0.264 483 T C 1.607 176.306 174.700 -0.002 0.000 1.160 483 T CA 1.260 63.364 62.100 0.006 0.000 1.075 483 T CB -0.203 68.695 68.868 0.051 0.000 0.921 483 T HN 0.335 nan 8.240 nan 0.000 0.533 484 A N 0.397 123.209 122.820 -0.014 0.000 1.944 484 A HA 0.157 4.477 4.320 0.000 0.000 0.207 484 A C 2.349 179.917 177.584 -0.025 0.000 1.265 484 A CA 0.961 52.990 52.037 -0.013 0.000 0.712 484 A CB -0.095 18.900 19.000 -0.009 0.000 0.915 484 A HN 0.546 nan 8.150 nan 0.000 0.470 485 Q N 0.003 119.780 119.800 -0.039 0.000 2.030 485 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 485 Q C 2.422 178.387 176.000 -0.058 0.000 0.986 485 Q CA 2.030 57.804 55.803 -0.049 0.000 0.843 485 Q CB -0.924 27.776 28.738 -0.063 0.000 0.904 485 Q HN 0.584 nan 8.270 nan 0.000 0.420 486 L N 1.512 122.685 121.223 -0.083 0.000 2.013 486 L HA -0.252 4.088 4.340 0.000 0.000 0.212 486 L C 2.221 179.065 176.870 -0.044 0.000 1.073 486 L CA 2.661 57.445 54.840 -0.093 0.000 0.753 486 L CB -1.755 40.220 42.059 -0.140 0.000 0.890 486 L HN 0.406 nan 8.230 nan 0.000 0.432 487 D N -1.007 119.377 120.400 -0.027 0.000 2.144 487 D HA -0.257 4.383 4.640 0.000 0.000 0.199 487 D C 2.061 178.353 176.300 -0.014 0.000 0.984 487 D CA 1.433 55.425 54.000 -0.012 0.000 0.834 487 D CB 0.005 40.802 40.800 -0.006 0.000 0.955 487 D HN 0.772 nan 8.370 nan 0.000 0.465 488 E N 1.270 121.459 120.200 -0.019 0.000 2.107 488 E HA -0.180 4.170 4.350 0.000 0.000 0.191 488 E C 1.737 178.326 176.600 -0.017 0.000 0.982 488 E CA 0.831 57.221 56.400 -0.017 0.000 0.809 488 E CB -0.301 29.388 29.700 -0.018 0.000 0.756 488 E HN 0.414 nan 8.360 nan 0.000 0.459 489 E N 0.297 120.482 120.200 -0.024 0.000 2.153 489 E HA -0.084 4.266 4.350 0.000 0.000 0.194 489 E C 1.837 178.430 176.600 -0.012 0.000 0.988 489 E CA 0.781 57.168 56.400 -0.022 0.000 0.811 489 E CB -0.015 29.665 29.700 -0.033 0.000 0.746 489 E HN 0.293 nan 8.360 nan 0.000 0.466 490 L N -0.233 120.985 121.223 -0.009 0.000 2.629 490 L HA 0.185 4.525 4.340 0.000 0.000 0.230 490 L C 0.904 177.771 176.870 -0.004 0.000 1.151 490 L CA 0.046 54.885 54.840 -0.003 0.000 0.924 490 L CB 0.183 42.243 42.059 0.003 0.000 1.137 490 L HN 0.205 nan 8.230 nan 0.000 0.457 491 G N -0.069 108.727 108.800 -0.007 0.000 2.225 491 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 491 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 491 G C 1.003 175.899 174.900 -0.006 0.000 1.060 491 G CA 0.251 45.347 45.100 -0.006 0.000 0.833 491 G HN 0.601 nan 8.290 nan 0.000 0.498 492 G N -1.246 107.550 108.800 -0.007 0.000 2.230 492 G HA2 -0.238 3.722 3.960 0.000 0.000 0.270 492 G HA3 -0.238 3.722 3.960 0.000 0.000 0.270 492 G C 1.941 176.837 174.900 -0.006 0.000 0.987 492 G CA 2.384 47.480 45.100 -0.006 0.000 0.664 492 G HN 2.270 nan 8.290 nan 0.000 0.539 493 T N -1.151 113.399 114.554 -0.006 0.000 2.746 493 T HA 0.055 4.406 4.350 0.000 0.000 0.267 493 T C -0.189 174.505 174.700 -0.010 0.000 1.039 493 T CA 1.212 63.307 62.100 -0.008 0.000 1.142 493 T CB -1.097 67.766 68.868 -0.008 0.000 0.866 493 T HN 0.559 nan 8.240 nan 0.000 0.444 494 P HA 0.307 nan 4.420 nan 0.000 0.269 494 P C -0.676 176.614 177.300 -0.017 0.000 1.215 494 P CA -0.189 62.903 63.100 -0.013 0.000 0.780 494 P CB 0.916 32.612 31.700 -0.005 0.000 0.898 495 V N 3.665 123.562 119.914 -0.029 0.000 2.353 495 V HA 0.095 4.215 4.120 0.000 0.000 0.264 495 V C 1.011 177.080 176.094 -0.041 0.000 1.049 495 V CA -0.292 61.990 62.300 -0.030 0.000 0.896 495 V CB 0.032 31.833 31.823 -0.036 0.000 1.025 495 V HN 0.513 nan 8.190 nan 0.000 0.475 496 Q N 2.299 122.089 119.800 -0.016 0.000 2.421 496 Q HA 0.439 4.780 4.340 0.000 0.000 0.255 496 Q C 0.106 176.113 176.000 0.012 0.000 1.013 496 Q CA 0.081 55.884 55.803 -0.001 0.000 0.895 496 Q CB 1.040 29.789 28.738 0.017 0.000 1.271 496 Q HN 0.693 nan 8.270 nan 0.000 0.460 497 S N 0.979 116.710 115.700 0.052 0.000 2.653 497 S HA 0.271 4.741 4.470 0.000 0.000 0.268 497 S C -1.287 173.436 174.600 0.204 0.000 1.153 497 S CA -0.702 57.575 58.200 0.127 0.000 1.036 497 S CB 0.743 64.040 63.200 0.162 0.000 1.103 497 S HN 0.497 nan 8.310 nan 0.000 0.466 498 R N 2.461 123.045 120.500 0.140 0.000 2.349 498 R HA 0.701 5.041 4.340 0.000 0.000 0.299 498 R C -0.429 175.927 176.300 0.094 0.000 1.027 498 R CA -0.510 55.660 56.100 0.118 0.000 0.958 498 R CB 1.432 31.771 30.300 0.066 0.000 1.047 498 R HN 0.532 nan 8.270 nan 0.000 0.468 499 V N -0.485 119.465 119.914 0.061 0.000 3.049 499 V HA 0.651 4.771 4.120 0.000 0.000 0.309 499 V C -0.525 175.453 176.094 -0.194 0.000 1.148 499 V CA -1.002 61.283 62.300 -0.025 0.000 0.990 499 V CB 2.130 33.958 31.823 0.008 0.000 1.039 499 V HN 0.381 nan 8.190 nan 0.000 0.430 500 V N 0.984 120.739 119.914 -0.265 0.000 2.769 500 V HA 0.496 4.617 4.120 0.000 0.000 0.312 500 V C 0.102 175.885 176.094 -0.519 0.000 1.061 500 V CA -0.715 61.317 62.300 -0.448 0.000 0.931 500 V CB 1.648 33.312 31.823 -0.266 0.000 1.010 500 V HN 1.100 nan 8.190 nan 0.000 0.433 501 Q N 1.332 120.654 119.800 -0.796 0.000 2.368 501 Q HA 0.168 4.508 4.340 0.000 0.000 0.331 501 Q C 1.338 177.234 176.000 -0.173 0.000 1.086 501 Q CA 1.695 57.206 55.803 -0.487 0.000 1.031 501 Q CB 0.104 28.575 28.738 -0.445 0.000 1.125 501 Q HN 1.378 nan 8.270 nan 0.000 0.389 502 G N 3.522 112.300 108.800 -0.036 0.000 2.267 502 G HA2 -0.254 3.707 3.960 0.000 0.000 0.257 502 G HA3 -0.254 3.707 3.960 0.000 0.000 0.257 502 G C 0.236 175.111 174.900 -0.042 0.000 0.998 502 G CA 0.477 45.560 45.100 -0.029 0.000 0.620 502 G HN 0.595 nan 8.290 nan 0.000 0.529 503 K N 1.317 121.679 120.400 -0.064 0.000 2.699 503 K HA 0.354 4.674 4.320 0.000 0.000 0.210 503 K C 0.048 176.621 176.600 -0.044 0.000 1.076 503 K CA -0.113 56.141 56.287 -0.056 0.000 1.109 503 K CB 0.738 33.198 32.500 -0.067 0.000 0.862 503 K HN 0.528 nan 8.250 nan 0.000 0.470 504 E N 1.829 122.014 120.200 -0.026 0.000 2.338 504 E HA 0.160 4.510 4.350 0.000 0.000 0.272 504 E C -2.332 174.236 176.600 -0.053 0.000 1.029 504 E CA -1.699 54.678 56.400 -0.039 0.000 0.872 504 E CB 0.032 29.720 29.700 -0.020 0.000 1.015 504 E HN -0.008 nan 8.360 nan 0.000 0.417 505 P HA -0.023 nan 4.420 nan 0.000 0.270 505 P C 0.180 177.469 177.300 -0.019 0.000 1.223 505 P CA -0.048 63.040 63.100 -0.020 0.000 0.785 505 P CB 0.734 32.451 31.700 0.029 0.000 0.923 506 A N 1.182 124.012 122.820 0.017 0.000 1.948 506 A HA -0.290 4.030 4.320 0.000 0.000 0.220 506 A C 2.106 179.706 177.584 0.027 0.000 1.177 506 A CA 2.205 54.253 52.037 0.018 0.000 0.636 506 A CB -1.665 17.354 19.000 0.031 0.000 0.815 506 A HN 0.733 nan 8.150 nan 0.000 0.449 507 H N -0.614 118.431 119.070 -0.042 0.000 2.270 507 H HA -0.098 4.458 4.556 0.000 0.000 0.299 507 H C 1.770 177.010 175.328 -0.147 0.000 1.077 507 H CA 1.842 57.853 56.048 -0.062 0.000 1.294 507 H CB -0.431 29.341 29.762 0.016 0.000 1.371 507 H HN 0.296 nan 8.280 nan 0.000 0.491 508 L N -0.292 120.762 121.223 -0.281 0.000 2.263 508 L HA -0.139 4.201 4.340 0.000 0.000 0.216 508 L C 1.641 178.352 176.870 -0.265 0.000 1.111 508 L CA 1.523 56.065 54.840 -0.498 0.000 0.773 508 L CB -0.519 41.075 42.059 -0.775 0.000 0.906 508 L HN 0.371 nan 8.230 nan 0.000 0.439 509 M N -1.341 118.188 119.600 -0.118 0.000 2.506 509 M HA 0.101 4.581 4.480 0.000 0.000 0.260 509 M C 2.248 178.599 176.300 0.084 0.000 1.104 509 M CA 1.229 56.567 55.300 0.063 0.000 1.112 509 M CB -1.522 31.082 32.600 0.005 0.000 1.401 509 M HN 0.527 nan 8.290 nan 0.000 0.473 510 S N -0.085 115.541 115.700 -0.123 0.000 2.524 510 S HA 0.146 4.616 4.470 0.000 0.000 0.216 510 S C 1.694 176.122 174.600 -0.286 0.000 0.987 510 S CA 0.171 58.286 58.200 -0.142 0.000 0.909 510 S CB -0.165 62.945 63.200 -0.150 0.000 0.781 510 S HN 0.221 nan 8.310 nan 0.000 0.521 511 L N 0.716 121.571 121.223 -0.613 0.000 2.551 511 L HA 0.065 4.405 4.340 0.000 0.000 0.230 511 L C 0.098 176.483 176.870 -0.808 0.000 1.163 511 L CA 1.077 55.412 54.840 -0.841 0.000 0.826 511 L CB -0.793 40.582 42.059 -1.141 0.000 0.943 511 L HN 0.502 nan 8.230 nan 0.000 0.452 512 F N -1.250 118.643 119.950 -0.096 0.000 2.855 512 F HA 0.579 5.106 4.527 0.000 0.000 0.317 512 F C 1.579 177.353 175.800 -0.043 0.000 1.169 512 F CA -0.244 57.725 58.000 -0.051 0.000 1.299 512 F CB -0.793 38.171 39.000 -0.061 0.000 0.962 512 F HN 0.035 nan 8.300 nan 0.000 0.506 513 G N 1.192 110.030 108.800 0.063 0.000 2.564 513 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 513 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 513 G C 1.267 176.199 174.900 0.054 0.000 1.242 513 G CA -0.015 45.112 45.100 0.045 0.000 0.951 513 G HN 0.630 nan 8.290 nan 0.000 0.564 514 G N -0.064 108.756 108.800 0.033 0.000 2.421 514 G HA2 0.178 4.139 3.960 0.000 0.000 0.217 514 G HA3 0.178 4.139 3.960 0.000 0.000 0.217 514 G C 0.913 175.820 174.900 0.013 0.000 1.143 514 G CA 1.469 46.579 45.100 0.017 0.000 0.784 514 G HN 0.821 nan 8.290 nan 0.000 0.541 515 K N 1.578 121.987 120.400 0.016 0.000 2.591 515 K HA 0.103 4.423 4.320 0.000 0.000 0.280 515 K C -1.745 174.817 176.600 -0.063 0.000 0.964 515 K CA -0.559 55.714 56.287 -0.023 0.000 1.014 515 K CB 0.317 32.806 32.500 -0.018 0.000 0.877 515 K HN 0.193 nan 8.250 nan 0.000 0.502 516 P HA 0.090 nan 4.420 nan 0.000 0.289 516 P C -0.857 176.248 177.300 -0.324 0.000 1.299 516 P CA -0.518 62.477 63.100 -0.175 0.000 0.766 516 P CB 0.674 32.285 31.700 -0.147 0.000 1.226 517 M N 1.124 120.523 119.600 -0.334 0.000 2.060 517 M HA 0.262 4.742 4.480 0.000 0.000 0.342 517 M C -0.671 175.440 176.300 -0.315 0.000 1.031 517 M CA -0.950 54.077 55.300 -0.454 0.000 0.981 517 M CB 0.005 32.336 32.600 -0.448 0.000 1.376 517 M HN 0.055 nan 8.290 nan 0.000 0.397 518 I N 5.476 125.826 120.570 -0.367 0.000 2.634 518 I HA 0.171 4.341 4.170 0.000 0.000 0.284 518 I C 0.078 175.971 176.117 -0.374 0.000 1.124 518 I CA -0.173 60.919 61.300 -0.346 0.000 1.417 518 I CB 0.391 38.097 38.000 -0.490 0.000 1.396 518 I HN 0.579 nan 8.210 nan 0.000 0.571 519 I N 7.224 127.674 120.570 -0.201 0.000 2.563 519 I HA 0.258 4.428 4.170 0.000 0.000 0.276 519 I C -0.044 176.074 176.117 0.000 0.000 1.074 519 I CA -0.620 60.609 61.300 -0.117 0.000 1.124 519 I CB -0.170 37.861 38.000 0.051 0.000 1.225 519 I HN 0.442 nan 8.210 nan 0.000 0.482 520 Y N 3.379 123.649 120.300 -0.049 0.000 2.385 520 Y HA 0.116 4.666 4.550 0.000 0.000 0.346 520 Y C 1.057 176.983 175.900 0.043 0.000 1.270 520 Y CA -0.365 57.698 58.100 -0.062 0.000 1.472 520 Y CB 1.155 39.334 38.460 -0.467 0.000 1.354 520 Y HN 0.409 nan 8.280 nan 0.000 0.611 521 K N 0.873 121.429 120.400 0.261 0.000 2.156 521 K HA 0.512 4.832 4.320 0.000 0.000 0.271 521 K C 0.185 176.978 176.600 0.321 0.000 0.995 521 K CA 0.425 56.837 56.287 0.208 0.000 0.890 521 K CB 0.971 33.511 32.500 0.068 0.000 1.073 521 K HN 0.885 nan 8.250 nan 0.000 0.454 522 G N 1.643 110.618 108.800 0.291 0.000 2.466 522 G HA2 0.184 4.145 3.960 0.000 0.000 0.218 522 G HA3 0.184 4.145 3.960 0.000 0.000 0.218 522 G C 0.216 175.298 174.900 0.303 0.000 1.237 522 G CA -0.319 44.928 45.100 0.245 0.000 0.954 522 G HN 1.327 nan 8.290 nan 0.000 0.580 523 G N -3.098 105.715 108.800 0.022 0.000 2.249 523 G HA2 0.606 4.566 3.960 0.000 0.000 0.089 523 G HA3 0.606 4.566 3.960 0.000 0.000 0.089 523 G C -0.156 174.615 174.900 -0.215 0.000 1.206 523 G CA 0.860 45.799 45.100 -0.268 0.000 1.190 523 G HN 2.158 nan 8.290 nan 0.000 0.454 524 T N 0.050 114.543 114.554 -0.101 0.000 2.864 524 T HA 0.875 5.225 4.350 0.000 0.000 0.289 524 T C -0.230 174.456 174.700 -0.023 0.000 1.082 524 T CA 0.278 62.334 62.100 -0.073 0.000 1.009 524 T CB 1.556 70.378 68.868 -0.077 0.000 1.234 524 T HN 1.902 nan 8.240 nan 0.000 0.526 525 S N -0.952 114.735 115.700 -0.022 0.000 2.661 525 S HA 0.502 4.972 4.470 0.000 0.000 0.268 525 S C 0.521 175.115 174.600 -0.011 0.000 1.162 525 S CA -1.224 56.970 58.200 -0.009 0.000 0.817 525 S CB 1.641 64.837 63.200 -0.007 0.000 1.141 525 S HN 0.651 nan 8.310 nan 0.000 0.477 526 R N 1.409 121.905 120.500 -0.007 0.000 2.151 526 R HA -0.106 4.234 4.340 0.000 0.000 0.220 526 R C 1.950 178.245 176.300 -0.008 0.000 1.120 526 R CA 2.200 58.296 56.100 -0.007 0.000 0.882 526 R CB -1.011 29.286 30.300 -0.005 0.000 0.806 526 R HN 0.911 nan 8.270 nan 0.000 0.440 527 D N 0.617 121.012 120.400 -0.008 0.000 2.084 527 D HA -0.085 4.555 4.640 0.000 0.000 0.194 527 D C 0.992 177.285 176.300 -0.011 0.000 0.990 527 D CA 1.124 55.119 54.000 -0.008 0.000 0.826 527 D CB -0.971 39.825 40.800 -0.008 0.000 0.971 527 D HN 0.260 nan 8.370 nan 0.000 0.453 528 G N 0.175 108.968 108.800 -0.012 0.000 2.365 528 G HA2 0.412 4.372 3.960 0.000 0.000 0.249 528 G HA3 0.412 4.372 3.960 0.000 0.000 0.249 528 G C 0.726 175.613 174.900 -0.021 0.000 1.288 528 G CA -0.012 45.079 45.100 -0.015 0.000 0.887 528 G HN 0.374 nan 8.290 nan 0.000 0.524 529 G N 0.737 109.523 108.800 -0.024 0.000 2.820 529 G HA2 0.302 4.262 3.960 0.000 0.000 0.158 529 G HA3 0.302 4.262 3.960 0.000 0.000 0.158 529 G C 0.306 175.175 174.900 -0.052 0.000 1.715 529 G CA 0.011 45.092 45.100 -0.032 0.000 1.057 529 G HN 0.725 nan 8.290 nan 0.000 0.525 530 Q N 1.180 120.943 119.800 -0.063 0.000 2.465 530 Q HA 0.368 4.708 4.340 0.000 0.000 0.237 530 Q C 0.346 176.291 176.000 -0.091 0.000 1.051 530 Q CA -0.416 55.322 55.803 -0.107 0.000 0.874 530 Q CB -0.354 28.320 28.738 -0.108 0.000 1.207 530 Q HN 0.597 nan 8.270 nan 0.000 0.508 531 T N 1.046 115.548 114.554 -0.087 0.000 2.946 531 T HA 0.408 4.758 4.350 0.000 0.000 0.312 531 T C 0.366 175.053 174.700 -0.022 0.000 1.066 531 T CA -0.046 62.030 62.100 -0.040 0.000 1.138 531 T CB 0.686 69.546 68.868 -0.012 0.000 1.014 531 T HN 0.641 nan 8.240 nan 0.000 0.544 532 A N 4.580 127.400 122.820 0.001 0.000 2.279 532 A HA 0.735 5.055 4.320 0.000 0.000 0.303 532 A C -0.893 176.710 177.584 0.032 0.000 1.108 532 A CA -1.594 50.452 52.037 0.015 0.000 0.830 532 A CB -0.396 18.606 19.000 0.004 0.000 1.106 532 A HN 0.911 nan 8.150 nan 0.000 0.493 533 P HA 0.353 nan 4.420 nan 0.000 0.291 533 P C 0.529 177.838 177.300 0.015 0.000 1.287 533 P CA 0.499 63.612 63.100 0.021 0.000 0.767 533 P CB 0.586 32.278 31.700 -0.013 0.000 1.290 534 A N -0.441 122.388 122.820 0.015 0.000 2.686 534 A HA 0.331 4.651 4.320 0.000 0.000 0.221 534 A C 1.431 179.020 177.584 0.008 0.000 2.249 534 A CA 1.761 53.804 52.037 0.010 0.000 1.005 534 A CB -0.744 18.261 19.000 0.008 0.000 1.391 534 A HN 0.737 nan 8.150 nan 0.000 0.536 535 S N -2.568 113.139 115.700 0.013 0.000 2.455 535 S HA 0.131 4.601 4.470 0.000 0.000 0.110 535 S C -0.287 174.322 174.600 0.016 0.000 0.603 535 S CA 0.151 58.357 58.200 0.009 0.000 1.510 535 S CB -0.680 62.522 63.200 0.004 0.000 0.940 535 S HN 0.380 nan 8.310 nan 0.000 0.267 536 I N 3.050 123.629 120.570 0.016 0.000 2.382 536 I HA 0.565 4.735 4.170 0.000 0.000 0.285 536 I C -0.444 175.690 176.117 0.028 0.000 1.007 536 I CA -0.430 60.881 61.300 0.019 0.000 1.142 536 I CB 1.514 39.515 38.000 0.001 0.000 1.289 536 I HN 0.173 nan 8.210 nan 0.000 0.453 537 R N 5.227 125.773 120.500 0.076 0.000 2.750 537 R HA 0.753 5.093 4.340 0.000 0.000 0.281 537 R C -1.543 174.845 176.300 0.147 0.000 0.972 537 R CA -1.051 55.106 56.100 0.096 0.000 0.912 537 R CB 2.850 33.297 30.300 0.244 0.000 1.187 537 R HN 0.301 nan 8.270 nan 0.000 0.464 538 L N 2.332 123.543 121.223 -0.020 0.000 2.386 538 L HA 0.603 4.943 4.340 0.000 0.000 0.271 538 L C -1.791 174.989 176.870 -0.150 0.000 0.993 538 L CA -0.537 54.349 54.840 0.076 0.000 0.819 538 L CB 1.546 43.625 42.059 0.034 0.000 1.294 538 L HN 0.472 nan 8.230 nan 0.000 0.414 539 F N 2.810 122.816 119.950 0.093 0.000 2.529 539 F HA 0.506 5.033 4.527 0.000 0.000 0.320 539 F C 0.009 175.710 175.800 -0.166 0.000 1.118 539 F CA -0.489 57.512 58.000 0.002 0.000 0.915 539 F CB 1.858 40.851 39.000 -0.011 0.000 1.161 539 F HN 0.449 nan 8.300 nan 0.000 0.445 540 Q N 2.740 122.408 119.800 -0.221 0.000 2.303 540 Q HA 0.564 4.904 4.340 0.000 0.000 0.257 540 Q C -1.510 174.243 176.000 -0.412 0.000 0.941 540 Q CA -0.482 54.841 55.803 -0.800 0.000 0.931 540 Q CB 1.479 29.846 28.738 -0.618 0.000 1.215 540 Q HN 0.586 nan 8.270 nan 0.000 0.437 541 V N 5.869 125.533 119.914 -0.416 0.000 2.294 541 V HA 0.410 4.530 4.120 0.000 0.000 0.272 541 V C -0.130 175.871 176.094 -0.154 0.000 1.027 541 V CA -0.510 61.675 62.300 -0.191 0.000 0.823 541 V CB 0.974 32.727 31.823 -0.115 0.000 1.030 541 V HN 0.669 nan 8.190 nan 0.000 0.457 542 R N 3.704 124.136 120.500 -0.114 0.000 2.514 542 R HA 0.825 5.165 4.340 0.000 0.000 0.301 542 R C -0.450 175.824 176.300 -0.043 0.000 0.962 542 R CA -0.340 55.722 56.100 -0.062 0.000 0.882 542 R CB 1.787 32.059 30.300 -0.046 0.000 1.143 542 R HN 0.708 nan 8.270 nan 0.000 0.452 543 A N 2.406 125.211 122.820 -0.025 0.000 2.325 543 A HA 0.463 4.783 4.320 0.000 0.000 0.333 543 A C -0.443 177.132 177.584 -0.014 0.000 1.155 543 A CA -0.595 51.428 52.037 -0.024 0.000 0.814 543 A CB 1.686 20.673 19.000 -0.022 0.000 1.206 543 A HN 0.755 nan 8.150 nan 0.000 0.482 544 S N 0.633 116.321 115.700 -0.020 0.000 2.655 544 S HA 0.300 4.770 4.470 0.000 0.000 0.265 544 S C 1.469 176.058 174.600 -0.017 0.000 1.240 544 S CA 0.235 58.424 58.200 -0.019 0.000 0.986 544 S CB 0.799 63.984 63.200 -0.025 0.000 0.985 544 S HN 0.739 nan 8.310 nan 0.000 0.562 545 S N 1.579 117.266 115.700 -0.022 0.000 2.359 545 S HA -0.155 4.315 4.470 0.000 0.000 0.223 545 S C 2.209 176.795 174.600 -0.023 0.000 1.039 545 S CA 2.050 60.235 58.200 -0.025 0.000 1.042 545 S CB -0.862 62.318 63.200 -0.034 0.000 0.915 545 S HN 0.932 nan 8.310 nan 0.000 0.439 546 S N 0.118 115.805 115.700 -0.021 0.000 2.447 546 S HA 0.184 4.654 4.470 0.000 0.000 0.233 546 S C 1.584 176.175 174.600 -0.016 0.000 1.006 546 S CA 1.356 59.546 58.200 -0.017 0.000 0.957 546 S CB -0.149 63.043 63.200 -0.013 0.000 0.773 546 S HN 0.848 nan 8.310 nan 0.000 0.507 547 G N 0.651 109.441 108.800 -0.017 0.000 2.545 547 G HA2 0.063 4.023 3.960 0.000 0.000 0.195 547 G HA3 0.063 4.023 3.960 0.000 0.000 0.195 547 G C 0.288 175.175 174.900 -0.021 0.000 1.009 547 G CA -0.229 44.861 45.100 -0.018 0.000 0.703 547 G HN 1.328 nan 8.290 nan 0.000 0.479 548 A N 1.854 124.663 122.820 -0.020 0.000 2.558 548 A HA 0.464 4.784 4.320 0.000 0.000 0.262 548 A C 0.997 178.559 177.584 -0.036 0.000 1.049 548 A CA 1.774 53.796 52.037 -0.024 0.000 0.804 548 A CB -0.603 18.384 19.000 -0.023 0.000 0.957 548 A HN 1.750 nan 8.150 nan 0.000 0.520 549 T N 1.812 116.338 114.554 -0.047 0.000 2.895 549 T HA 0.758 5.108 4.350 0.000 0.000 0.283 549 T C -0.153 174.497 174.700 -0.084 0.000 1.014 549 T CA -0.867 61.197 62.100 -0.060 0.000 1.037 549 T CB 1.485 70.316 68.868 -0.062 0.000 1.006 549 T HN 0.710 nan 8.240 nan 0.000 0.468 550 R N 0.590 121.042 120.500 -0.080 0.000 2.744 550 R HA 0.747 5.087 4.340 0.000 0.000 0.279 550 R C -1.251 175.001 176.300 -0.080 0.000 0.977 550 R CA -1.121 54.926 56.100 -0.089 0.000 0.906 550 R CB 2.460 32.723 30.300 -0.062 0.000 1.197 550 R HN 0.840 nan 8.270 nan 0.000 0.463 551 A N 2.211 124.989 122.820 -0.071 0.000 2.340 551 A HA 0.537 4.857 4.320 0.000 0.000 0.297 551 A C -0.757 176.870 177.584 0.072 0.000 1.195 551 A CA -0.628 51.402 52.037 -0.012 0.000 0.769 551 A CB 1.111 20.098 19.000 -0.022 0.000 1.163 551 A HN 0.373 nan 8.150 nan 0.000 0.472 552 V N 2.228 122.171 119.914 0.048 0.000 2.483 552 V HA 0.341 4.461 4.120 0.000 0.000 0.295 552 V C 0.370 176.426 176.094 -0.063 0.000 1.035 552 V CA -0.625 61.694 62.300 0.032 0.000 0.896 552 V CB 1.600 33.419 31.823 -0.007 0.000 0.986 552 V HN 0.981 nan 8.190 nan 0.000 0.447 553 E N 3.702 123.779 120.200 -0.205 0.000 2.223 553 E HA 0.457 4.807 4.350 0.000 0.000 0.282 553 E C -0.386 176.005 176.600 -0.347 0.000 1.046 553 E CA -0.393 55.578 56.400 -0.716 0.000 0.857 553 E CB 1.259 30.517 29.700 -0.738 0.000 1.055 553 E HN 0.646 nan 8.360 nan 0.000 0.409 554 V N 1.565 121.289 119.914 -0.316 0.000 3.229 554 V HA 0.532 4.652 4.120 0.000 0.000 0.310 554 V C -0.038 175.992 176.094 -0.107 0.000 1.206 554 V CA -1.345 60.882 62.300 -0.121 0.000 1.051 554 V CB 1.348 33.172 31.823 0.001 0.000 1.183 554 V HN 0.776 nan 8.190 nan 0.000 0.466 555 M N 2.205 121.780 119.600 -0.042 0.000 2.184 555 M HA 0.415 4.895 4.480 0.000 0.000 0.351 555 M C -2.313 173.962 176.300 -0.041 0.000 1.395 555 M CA -1.619 53.658 55.300 -0.037 0.000 1.117 555 M CB 0.672 33.265 32.600 -0.012 0.000 1.708 555 M HN 0.467 nan 8.290 nan 0.000 0.468 556 P HA 0.018 nan 4.420 nan 0.000 0.235 556 P C -1.335 175.917 177.300 -0.080 0.000 1.670 556 P CA 0.507 63.566 63.100 -0.068 0.000 1.017 556 P CB -0.222 31.445 31.700 -0.056 0.000 1.945 557 K N 0.134 120.486 120.400 -0.080 0.000 2.427 557 K HA 0.264 4.584 4.320 0.000 0.000 0.252 557 K C 1.084 177.629 176.600 -0.091 0.000 0.931 557 K CA -0.559 55.689 56.287 -0.065 0.000 0.793 557 K CB 1.774 34.259 32.500 -0.024 0.000 1.211 557 K HN -0.067 nan 8.250 nan 0.000 0.426 558 S N 0.820 116.491 115.700 -0.048 0.000 2.380 558 S HA -0.185 4.286 4.470 0.000 0.000 0.229 558 S C 1.840 176.438 174.600 -0.004 0.000 1.043 558 S CA 1.727 59.932 58.200 0.008 0.000 1.038 558 S CB -0.337 63.015 63.200 0.253 0.000 0.872 558 S HN 0.888 nan 8.310 nan 0.000 0.456 559 G N 0.871 109.690 108.800 0.032 0.000 2.564 559 G HA2 0.060 4.021 3.960 0.000 0.000 0.217 559 G HA3 0.060 4.021 3.960 0.000 0.000 0.217 559 G C 1.156 176.066 174.900 0.017 0.000 1.120 559 G CA 0.733 45.865 45.100 0.053 0.000 0.752 559 G HN 0.673 nan 8.290 nan 0.000 0.558 560 A N -0.273 122.509 122.820 -0.064 0.000 2.195 560 A HA 0.470 4.790 4.320 0.000 0.000 0.210 560 A C 1.150 178.588 177.584 -0.243 0.000 1.165 560 A CA -0.251 51.751 52.037 -0.058 0.000 0.806 560 A CB 0.081 19.077 19.000 -0.006 0.000 0.847 560 A HN 0.222 nan 8.150 nan 0.000 0.482 561 L N 0.498 121.378 121.223 -0.572 0.000 2.489 561 L HA 0.034 4.374 4.340 0.000 0.000 0.285 561 L C 0.047 176.577 176.870 -0.567 0.000 1.259 561 L CA 0.894 54.992 54.840 -1.236 0.000 0.828 561 L CB -0.248 40.807 42.059 -1.673 0.000 1.094 561 L HN 0.579 nan 8.230 nan 0.000 0.524 562 N N -0.957 117.444 118.700 -0.499 0.000 2.752 562 N HA 0.091 4.831 4.740 0.000 0.000 0.268 562 N C 0.284 176.079 175.510 0.475 0.000 1.190 562 N CA -0.096 53.071 53.050 0.196 0.000 0.897 562 N CB 0.941 39.619 38.487 0.318 0.000 1.515 562 N HN 0.396 nan 8.380 nan 0.000 0.567 563 S N 1.970 117.971 115.700 0.501 0.000 2.444 563 S HA -0.205 4.265 4.470 0.000 0.000 0.244 563 S C 1.351 176.074 174.600 0.204 0.000 1.025 563 S CA 1.302 59.744 58.200 0.405 0.000 0.995 563 S CB -0.282 63.079 63.200 0.268 0.000 0.781 563 S HN 0.777 nan 8.310 nan 0.000 0.496 564 N N 0.687 119.465 118.700 0.130 0.000 2.424 564 N HA -0.025 4.715 4.740 0.000 0.000 0.178 564 N C -0.474 175.104 175.510 0.114 0.000 1.060 564 N CA 0.506 53.586 53.050 0.050 0.000 0.901 564 N CB 0.272 38.682 38.487 -0.129 0.000 0.979 564 N HN 0.314 nan 8.380 nan 0.000 0.451 565 D N -0.399 120.152 120.400 0.250 0.000 2.654 565 D HA 0.486 5.126 4.640 0.000 0.000 0.255 565 D C -0.898 175.620 176.300 0.363 0.000 1.101 565 D CA -0.503 53.626 54.000 0.214 0.000 1.116 565 D CB 1.532 42.382 40.800 0.084 0.000 1.348 565 D HN 0.071 nan 8.370 nan 0.000 0.609 566 A N 0.295 123.238 122.820 0.205 0.000 2.318 566 A HA 0.665 4.985 4.320 0.000 0.000 0.317 566 A C -1.181 176.553 177.584 0.251 0.000 1.159 566 A CA -0.534 51.678 52.037 0.292 0.000 0.799 566 A CB 0.302 19.358 19.000 0.093 0.000 1.194 566 A HN 0.386 nan 8.150 nan 0.000 0.479 567 F N 0.977 121.124 119.950 0.328 0.000 2.541 567 F HA 0.646 5.174 4.527 0.000 0.000 0.331 567 F C 0.076 176.007 175.800 0.218 0.000 1.057 567 F CA -0.909 57.230 58.000 0.232 0.000 0.975 567 F CB 2.429 41.513 39.000 0.140 0.000 1.246 567 F HN 0.255 nan 8.300 nan 0.000 0.484 568 V N 3.368 123.509 119.914 0.377 0.000 2.419 568 V HA 0.273 4.393 4.120 0.000 0.000 0.287 568 V C -0.803 175.485 176.094 0.322 0.000 1.017 568 V CA -0.613 61.852 62.300 0.274 0.000 0.844 568 V CB 1.703 33.593 31.823 0.111 0.000 1.011 568 V HN 0.530 nan 8.190 nan 0.000 0.429 569 L N 5.150 126.562 121.223 0.315 0.000 2.265 569 L HA 0.665 5.005 4.340 0.000 0.000 0.289 569 L C -0.322 176.648 176.870 0.167 0.000 1.033 569 L CA -0.600 54.391 54.840 0.251 0.000 0.814 569 L CB 1.369 43.575 42.059 0.246 0.000 1.203 569 L HN 0.618 nan 8.230 nan 0.000 0.423 570 K N 3.580 124.054 120.400 0.123 0.000 2.358 570 K HA 0.468 4.788 4.320 0.000 0.000 0.260 570 K C -0.504 176.109 176.600 0.021 0.000 0.956 570 K CA -0.436 55.873 56.287 0.038 0.000 0.834 570 K CB 1.613 34.143 32.500 0.051 0.000 1.102 570 K HN 0.596 nan 8.250 nan 0.000 0.431 571 T N 0.769 115.303 114.554 -0.032 0.000 2.950 571 T HA 0.500 4.851 4.350 0.000 0.000 0.288 571 T C -1.602 173.082 174.700 -0.026 0.000 1.035 571 T CA -1.970 60.120 62.100 -0.016 0.000 1.028 571 T CB 1.341 70.202 68.868 -0.013 0.000 1.109 571 T HN 0.478 nan 8.240 nan 0.000 0.514 572 P HA -0.085 nan 4.420 nan 0.000 0.219 572 P C 1.245 178.530 177.300 -0.025 0.000 1.146 572 P CA 0.892 63.982 63.100 -0.016 0.000 0.808 572 P CB 0.236 31.931 31.700 -0.007 0.000 0.779 573 S N -0.847 114.835 115.700 -0.031 0.000 2.400 573 S HA 0.454 4.924 4.470 0.000 0.000 0.170 573 S C 0.940 175.496 174.600 -0.073 0.000 0.917 573 S CA 0.312 58.489 58.200 -0.038 0.000 1.028 573 S CB -0.646 62.541 63.200 -0.022 0.000 0.810 573 S HN 0.186 nan 8.310 nan 0.000 0.504 574 A N 0.377 123.129 122.820 -0.114 0.000 2.248 574 A HA 0.859 5.179 4.320 0.000 0.000 0.316 574 A C -0.374 176.997 177.584 -0.355 0.000 1.101 574 A CA -0.113 51.799 52.037 -0.209 0.000 0.875 574 A CB 0.797 19.663 19.000 -0.224 0.000 1.207 574 A HN 0.993 nan 8.150 nan 0.000 0.504 575 A N -0.649 121.925 122.820 -0.411 0.000 2.435 575 A HA 0.725 5.045 4.320 0.000 0.000 0.304 575 A C -1.491 175.828 177.584 -0.443 0.000 1.064 575 A CA -0.425 51.375 52.037 -0.395 0.000 0.727 575 A CB 0.801 19.734 19.000 -0.112 0.000 1.284 575 A HN 0.746 nan 8.150 nan 0.000 0.415 576 Y N 0.452 120.858 120.300 0.178 0.000 2.429 576 Y HA 0.579 5.129 4.550 0.000 0.000 0.342 576 Y C 0.000 176.018 175.900 0.196 0.000 1.004 576 Y CA -0.642 57.585 58.100 0.211 0.000 1.075 576 Y CB 2.118 40.778 38.460 0.333 0.000 1.214 576 Y HN 0.578 nan 8.280 nan 0.000 0.455 577 L N 4.295 125.699 121.223 0.303 0.000 2.426 577 L HA 0.321 4.661 4.340 0.000 0.000 0.255 577 L C -1.188 175.791 176.870 0.181 0.000 1.080 577 L CA -0.530 54.404 54.840 0.156 0.000 0.960 577 L CB 0.195 42.190 42.059 -0.106 0.000 1.326 577 L HN 0.812 nan 8.230 nan 0.000 0.441 578 W N 5.117 126.448 121.300 0.053 0.000 2.253 578 W HA 0.362 5.022 4.660 0.000 0.000 0.322 578 W C -0.678 175.848 176.519 0.012 0.000 1.342 578 W CA 0.003 57.311 57.345 -0.062 0.000 1.218 578 W CB 1.186 30.596 29.460 -0.083 0.000 1.205 578 W HN 0.191 nan 8.180 nan 0.000 0.551 579 V N 8.964 128.546 119.914 -0.554 0.000 2.419 579 V HA 0.643 4.763 4.120 0.000 0.000 0.287 579 V C 0.395 175.931 176.094 -0.929 0.000 1.017 579 V CA -0.400 61.614 62.300 -0.476 0.000 0.844 579 V CB 0.391 32.059 31.823 -0.259 0.000 1.011 579 V HN 0.764 nan 8.190 nan 0.000 0.429 580 G N 4.249 112.522 108.800 -0.878 0.000 2.664 580 G HA2 0.424 4.384 3.960 0.000 0.000 0.242 580 G HA3 0.424 4.384 3.960 0.000 0.000 0.242 580 G C 1.054 175.781 174.900 -0.289 0.000 1.225 580 G CA -0.024 44.673 45.100 -0.671 0.000 0.849 580 G HN 1.619 nan 8.290 nan 0.000 0.581 581 A N 0.021 122.745 122.820 -0.159 0.000 2.216 581 A HA 0.221 4.541 4.320 0.000 0.000 0.214 581 A C 2.142 179.710 177.584 -0.026 0.000 1.160 581 A CA 1.718 53.707 52.037 -0.079 0.000 0.725 581 A CB -0.142 18.842 19.000 -0.028 0.000 0.784 581 A HN 1.031 nan 8.150 nan 0.000 0.472 582 G N -1.325 107.472 108.800 -0.005 0.000 2.939 582 G HA2 0.408 4.368 3.960 0.000 0.000 0.216 582 G HA3 0.408 4.368 3.960 0.000 0.000 0.216 582 G C 0.680 175.593 174.900 0.022 0.000 1.125 582 G CA 0.515 45.631 45.100 0.027 0.000 0.766 582 G HN 0.722 nan 8.290 nan 0.000 0.541 583 A N 1.277 124.099 122.820 0.002 0.000 2.567 583 A HA 0.467 4.788 4.320 0.000 0.000 0.240 583 A C 1.026 178.605 177.584 -0.008 0.000 1.053 583 A CA 0.611 52.650 52.037 0.004 0.000 0.755 583 A CB -0.041 18.948 19.000 -0.018 0.000 0.978 583 A HN 0.898 nan 8.150 nan 0.000 0.507 584 S N 1.876 117.576 115.700 -0.001 0.000 2.654 584 S HA 0.369 4.840 4.470 0.000 0.000 0.283 584 S C 0.809 175.399 174.600 -0.017 0.000 1.180 584 S CA -0.469 57.727 58.200 -0.007 0.000 1.021 584 S CB 1.122 64.321 63.200 -0.001 0.000 1.018 584 S HN 0.653 nan 8.310 nan 0.000 0.532 585 E N 1.346 121.535 120.200 -0.020 0.000 2.114 585 E HA -0.225 4.125 4.350 0.000 0.000 0.199 585 E C 2.299 178.884 176.600 -0.025 0.000 1.008 585 E CA 1.877 58.263 56.400 -0.023 0.000 0.810 585 E CB -1.070 28.617 29.700 -0.021 0.000 0.739 585 E HN 0.813 nan 8.360 nan 0.000 0.456 586 A N 1.443 124.249 122.820 -0.023 0.000 1.865 586 A HA -0.255 4.065 4.320 0.000 0.000 0.217 586 A C 2.061 179.625 177.584 -0.033 0.000 1.191 586 A CA 1.985 54.006 52.037 -0.027 0.000 0.623 586 A CB -0.650 18.336 19.000 -0.024 0.000 0.826 586 A HN 0.311 nan 8.150 nan 0.000 0.444 587 E N -0.204 119.978 120.200 -0.030 0.000 2.118 587 E HA -0.223 4.127 4.350 0.000 0.000 0.195 587 E C 2.442 179.019 176.600 -0.038 0.000 0.992 587 E CA 1.730 58.110 56.400 -0.034 0.000 0.804 587 E CB -0.369 29.319 29.700 -0.020 0.000 0.741 587 E HN 0.683 nan 8.360 nan 0.000 0.458 588 K N 1.233 121.612 120.400 -0.036 0.000 1.985 588 K HA -0.183 4.137 4.320 0.000 0.000 0.210 588 K C 2.301 178.866 176.600 -0.059 0.000 1.047 588 K CA 2.129 58.388 56.287 -0.046 0.000 0.932 588 K CB -1.933 30.541 32.500 -0.043 0.000 0.716 588 K HN 0.370 nan 8.250 nan 0.000 0.439 589 T N -1.495 113.029 114.554 -0.049 0.000 2.720 589 T HA 0.027 4.377 4.350 0.000 0.000 0.268 589 T C 2.250 176.912 174.700 -0.063 0.000 1.037 589 T CA 1.902 63.971 62.100 -0.050 0.000 1.144 589 T CB -0.561 68.285 68.868 -0.037 0.000 0.864 589 T HN 0.598 nan 8.240 nan 0.000 0.444 590 A N 1.438 124.220 122.820 -0.063 0.000 2.067 590 A HA 0.418 4.738 4.320 0.000 0.000 0.219 590 A C 2.768 180.296 177.584 -0.093 0.000 1.158 590 A CA 1.619 53.610 52.037 -0.076 0.000 0.661 590 A CB -1.225 17.731 19.000 -0.073 0.000 0.801 590 A HN 0.803 nan 8.150 nan 0.000 0.452 591 A N -0.558 122.208 122.820 -0.090 0.000 1.873 591 A HA -0.184 4.136 4.320 0.000 0.000 0.215 591 A C 2.099 179.596 177.584 -0.144 0.000 1.186 591 A CA 1.679 53.654 52.037 -0.103 0.000 0.616 591 A CB -0.566 18.384 19.000 -0.084 0.000 0.823 591 A HN 0.570 nan 8.150 nan 0.000 0.442 592 Q N -0.890 118.818 119.800 -0.153 0.000 2.061 592 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 592 Q C 2.117 178.056 176.000 -0.102 0.000 0.984 592 Q CA 1.842 57.553 55.803 -0.153 0.000 0.846 592 Q CB -0.198 28.483 28.738 -0.095 0.000 0.902 592 Q HN 0.662 nan 8.270 nan 0.000 0.421 593 E N 0.660 120.804 120.200 -0.092 0.000 2.097 593 E HA -0.198 4.152 4.350 0.000 0.000 0.196 593 E C 1.640 178.171 176.600 -0.116 0.000 1.000 593 E CA 0.971 57.318 56.400 -0.089 0.000 0.804 593 E CB -0.350 29.297 29.700 -0.088 0.000 0.740 593 E HN 0.318 nan 8.360 nan 0.000 0.454 594 L N -0.188 120.947 121.223 -0.147 0.000 2.046 594 L HA -0.177 4.163 4.340 0.000 0.000 0.208 594 L C 1.975 178.731 176.870 -0.190 0.000 1.077 594 L CA 0.977 55.696 54.840 -0.202 0.000 0.747 594 L CB -0.271 41.633 42.059 -0.257 0.000 0.896 594 L HN 0.266 nan 8.230 nan 0.000 0.432 595 L N 0.327 121.460 121.223 -0.150 0.000 2.043 595 L HA -0.283 4.058 4.340 0.000 0.000 0.212 595 L C 2.588 179.413 176.870 -0.074 0.000 1.075 595 L CA 1.826 56.604 54.840 -0.103 0.000 0.752 595 L CB -1.123 40.904 42.059 -0.054 0.000 0.891 595 L HN 0.335 nan 8.230 nan 0.000 0.432 596 K N -0.778 119.583 120.400 -0.065 0.000 1.991 596 K HA -0.165 4.155 4.320 0.000 0.000 0.212 596 K C 1.987 178.549 176.600 -0.064 0.000 1.049 596 K CA 1.508 57.764 56.287 -0.052 0.000 0.932 596 K CB -0.373 32.098 32.500 -0.048 0.000 0.717 596 K HN 0.140 nan 8.250 nan 0.000 0.441 597 V N 2.074 121.938 119.914 -0.083 0.000 2.380 597 V HA -0.251 3.869 4.120 0.000 0.000 0.251 597 V C 2.213 178.262 176.094 -0.075 0.000 1.063 597 V CA 1.697 63.953 62.300 -0.073 0.000 1.055 597 V CB -0.600 31.174 31.823 -0.081 0.000 0.657 597 V HN 0.274 nan 8.190 nan 0.000 0.455 598 L N -1.126 120.032 121.223 -0.110 0.000 2.156 598 L HA 0.053 4.393 4.340 0.000 0.000 0.208 598 L C 0.969 177.794 176.870 -0.076 0.000 1.095 598 L CA 0.528 55.298 54.840 -0.115 0.000 0.770 598 L CB -0.339 41.626 42.059 -0.157 0.000 0.914 598 L HN 0.278 nan 8.230 nan 0.000 0.439 599 R N 0.024 120.487 120.500 -0.062 0.000 2.920 599 R HA -0.107 4.234 4.340 0.000 0.000 0.282 599 R C -0.487 175.788 176.300 -0.041 0.000 0.954 599 R CA 0.452 56.525 56.100 -0.045 0.000 0.659 599 R CB -1.833 28.442 30.300 -0.042 0.000 1.559 599 R HN 0.276 nan 8.270 nan 0.000 0.443 600 S N -0.283 115.397 115.700 -0.033 0.000 2.543 600 S HA 0.555 5.025 4.470 0.000 0.000 0.273 600 S C -0.668 173.923 174.600 -0.014 0.000 1.152 600 S CA 0.027 58.207 58.200 -0.032 0.000 0.910 600 S CB 1.694 64.868 63.200 -0.044 0.000 1.105 600 S HN 0.564 nan 8.310 nan 0.000 0.465 601 Q N 2.882 122.657 119.800 -0.042 0.000 2.281 601 Q HA 0.379 4.719 4.340 0.000 0.000 0.267 601 Q C 0.001 175.959 176.000 -0.070 0.000 1.053 601 Q CA 0.509 56.268 55.803 -0.073 0.000 0.905 601 Q CB -0.683 28.000 28.738 -0.090 0.000 1.195 601 Q HN 0.976 nan 8.270 nan 0.000 0.398 602 H N -1.295 117.739 119.070 -0.060 0.000 2.497 602 H HA 0.776 5.332 4.556 0.000 0.000 0.348 602 H C -0.566 174.747 175.328 -0.026 0.000 1.335 602 H CA -1.078 54.935 56.048 -0.058 0.000 1.395 602 H CB 1.553 31.299 29.762 -0.027 0.000 1.658 602 H HN 0.406 nan 8.280 nan 0.000 0.613 603 V N 1.447 121.493 119.914 0.220 0.000 2.516 603 V HA 0.114 4.234 4.120 0.000 0.000 0.271 603 V C -0.245 176.035 176.094 0.310 0.000 0.992 603 V CA -0.872 61.536 62.300 0.179 0.000 0.857 603 V CB 0.608 32.542 31.823 0.186 0.000 1.047 603 V HN 0.899 nan 8.190 nan 0.000 0.455 604 Q N 2.578 122.577 119.800 0.331 0.000 2.247 604 Q HA 0.304 4.645 4.340 0.000 0.000 0.288 604 Q C -0.594 175.436 176.000 0.051 0.000 1.079 604 Q CA 0.362 56.271 55.803 0.177 0.000 0.932 604 Q CB 1.339 30.163 28.738 0.144 0.000 1.133 604 Q HN 0.752 nan 8.270 nan 0.000 0.377 605 V N 5.169 125.068 119.914 -0.026 0.000 2.443 605 V HA 0.332 4.453 4.120 0.000 0.000 0.293 605 V C -0.857 175.064 176.094 -0.288 0.000 1.021 605 V CA -0.783 61.427 62.300 -0.150 0.000 0.848 605 V CB 1.769 33.443 31.823 -0.248 0.000 0.998 605 V HN 0.808 nan 8.190 nan 0.000 0.424 606 E N 3.967 124.011 120.200 -0.260 0.000 2.373 606 E HA 0.122 4.473 4.350 0.000 0.000 0.267 606 E C 0.107 176.436 176.600 -0.452 0.000 1.032 606 E CA 0.003 56.198 56.400 -0.341 0.000 0.889 606 E CB 0.990 30.567 29.700 -0.205 0.000 0.984 606 E HN 0.913 nan 8.360 nan 0.000 0.425 607 E N 0.551 120.346 120.200 -0.675 0.000 2.558 607 E HA 0.031 4.381 4.350 0.000 0.000 0.255 607 E C 0.773 177.301 176.600 -0.120 0.000 0.968 607 E CA 0.916 56.982 56.400 -0.557 0.000 0.939 607 E CB -0.025 29.337 29.700 -0.563 0.000 0.921 607 E HN 0.679 nan 8.360 nan 0.000 0.477 608 G N 3.320 112.173 108.800 0.089 0.000 2.493 608 G HA2 -0.287 3.673 3.960 0.000 0.000 0.206 608 G HA3 -0.287 3.673 3.960 0.000 0.000 0.206 608 G C 0.220 175.180 174.900 0.100 0.000 1.109 608 G CA 0.114 45.292 45.100 0.130 0.000 0.689 608 G HN 0.918 nan 8.290 nan 0.000 0.516 609 S N 2.253 117.957 115.700 0.007 0.000 2.514 609 S HA 0.574 5.044 4.470 0.000 0.000 0.179 609 S C -0.092 174.479 174.600 -0.049 0.000 1.409 609 S CA 0.013 58.215 58.200 0.004 0.000 1.138 609 S CB 0.851 64.039 63.200 -0.021 0.000 1.217 609 S HN 0.829 nan 8.310 nan 0.000 0.493 610 E N 0.726 120.908 120.200 -0.029 0.000 2.214 610 E HA 0.506 4.856 4.350 0.000 0.000 0.274 610 E C -3.058 173.479 176.600 -0.105 0.000 0.977 610 E CA -2.700 53.562 56.400 -0.230 0.000 0.827 610 E CB -0.069 29.244 29.700 -0.645 0.000 1.130 610 E HN 0.136 nan 8.360 nan 0.000 0.394 611 P HA 0.111 nan 4.420 nan 0.000 0.271 611 P C -0.273 177.043 177.300 0.027 0.000 1.216 611 P CA -0.085 62.985 63.100 -0.051 0.000 0.771 611 P CB 0.505 32.161 31.700 -0.074 0.000 0.864 612 D N 2.183 122.663 120.400 0.132 0.000 2.158 612 D HA -0.143 4.497 4.640 0.000 0.000 0.197 612 D C 2.040 178.433 176.300 0.155 0.000 0.995 612 D CA 1.716 55.848 54.000 0.220 0.000 0.846 612 D CB -0.515 40.381 40.800 0.160 0.000 0.941 612 D HN 0.556 nan 8.370 nan 0.000 0.456 613 G N -1.080 107.772 108.800 0.087 0.000 2.740 613 G HA2 -0.176 3.784 3.960 0.000 0.000 0.208 613 G HA3 -0.176 3.784 3.960 0.000 0.000 0.208 613 G C 0.913 175.821 174.900 0.014 0.000 1.148 613 G CA 0.133 45.286 45.100 0.089 0.000 0.795 613 G HN 0.295 nan 8.290 nan 0.000 0.526 614 F N -1.227 118.500 119.950 -0.372 0.000 2.479 614 F HA 0.254 4.781 4.527 0.000 0.000 0.280 614 F C 2.118 177.683 175.800 -0.392 0.000 0.982 614 F CA -0.027 57.543 58.000 -0.716 0.000 1.276 614 F CB -0.106 38.230 39.000 -1.106 0.000 1.137 614 F HN 0.130 nan 8.300 nan 0.000 0.660 615 W N 2.229 123.519 121.300 -0.017 0.000 2.364 615 W HA -0.176 4.485 4.660 0.000 0.000 0.281 615 W C 2.598 179.024 176.519 -0.155 0.000 1.219 615 W CA 1.304 58.573 57.345 -0.127 0.000 1.220 615 W CB -0.476 29.008 29.460 0.039 0.000 1.127 615 W HN 0.263 nan 8.180 nan 0.000 0.556 616 E N 1.269 121.532 120.200 0.105 0.000 2.085 616 E HA -0.245 4.105 4.350 0.000 0.000 0.194 616 E C 2.136 178.733 176.600 -0.006 0.000 0.994 616 E CA 1.790 58.226 56.400 0.060 0.000 0.801 616 E CB -0.553 29.190 29.700 0.072 0.000 0.743 616 E HN 0.225 nan 8.360 nan 0.000 0.453 617 A N 1.660 124.438 122.820 -0.069 0.000 1.933 617 A HA -0.023 4.297 4.320 0.000 0.000 0.218 617 A C 2.687 180.198 177.584 -0.122 0.000 1.175 617 A CA 2.222 54.214 52.037 -0.075 0.000 0.628 617 A CB -1.045 17.921 19.000 -0.057 0.000 0.814 617 A HN 0.411 nan 8.150 nan 0.000 0.444 618 L N -1.721 119.378 121.223 -0.207 0.000 2.395 618 L HA 0.427 4.767 4.340 0.000 0.000 0.218 618 L C 2.096 178.934 176.870 -0.052 0.000 1.130 618 L CA 1.474 56.214 54.840 -0.166 0.000 0.826 618 L CB -2.120 39.799 42.059 -0.233 0.000 0.941 618 L HN 1.491 nan 8.230 nan 0.000 0.451 619 G N -1.168 107.620 108.800 -0.019 0.000 2.283 619 G HA2 0.190 4.151 3.960 0.000 0.000 0.280 619 G HA3 0.190 4.151 3.960 0.000 0.000 0.280 619 G C 0.558 175.470 174.900 0.020 0.000 1.029 619 G CA 0.564 45.669 45.100 0.008 0.000 0.840 619 G HN 2.064 nan 8.290 nan 0.000 0.505 620 G N -2.891 105.939 108.800 0.050 0.000 2.690 620 G HA2 0.850 4.810 3.960 0.000 0.000 0.291 620 G HA3 0.850 4.810 3.960 0.000 0.000 0.291 620 G C 0.299 175.204 174.900 0.009 0.000 1.403 620 G CA 0.684 45.802 45.100 0.030 0.000 0.864 620 G HN 0.980 nan 8.290 nan 0.000 0.480 621 K N -0.563 119.785 120.400 -0.085 0.000 1.968 621 K HA 0.478 4.798 4.320 0.000 0.000 0.215 621 K C 1.352 177.654 176.600 -0.496 0.000 1.040 621 K CA 2.376 58.526 56.287 -0.228 0.000 0.959 621 K CB -1.017 31.381 32.500 -0.170 0.000 0.740 621 K HN 1.045 nan 8.250 nan 0.000 0.443 622 T N -2.970 111.379 114.554 -0.341 0.000 2.640 622 T HA 0.406 4.756 4.350 0.000 0.000 0.268 622 T C -1.132 173.533 174.700 -0.059 0.000 1.406 622 T CA 0.214 62.111 62.100 -0.340 0.000 1.078 622 T CB 0.258 68.859 68.868 -0.446 0.000 1.923 622 T HN 1.077 nan 8.240 nan 0.000 0.431 623 S N 0.871 116.542 115.700 -0.049 0.000 3.723 623 S HA -0.045 4.425 4.470 0.000 0.000 0.621 623 S C -0.724 173.878 174.600 0.003 0.000 0.618 623 S CA 0.407 58.553 58.200 -0.090 0.000 1.427 623 S CB -2.219 60.943 63.200 -0.064 0.000 0.882 623 S HN 1.051 nan 8.310 nan 0.000 0.913 624 Y N -0.677 119.604 120.300 -0.032 0.000 2.857 624 Y HA 0.795 5.345 4.550 0.000 0.000 0.318 624 Y C 0.163 176.036 175.900 -0.045 0.000 1.313 624 Y CA -2.088 55.981 58.100 -0.052 0.000 1.117 624 Y CB 0.598 39.004 38.460 -0.091 0.000 1.344 624 Y HN 0.236 nan 8.280 nan 0.000 0.525 625 R N 1.426 122.003 120.500 0.129 0.000 2.357 625 R HA 0.420 4.760 4.340 0.000 0.000 0.330 625 R C -1.029 175.287 176.300 0.027 0.000 1.102 625 R CA 0.178 56.287 56.100 0.015 0.000 0.974 625 R CB -0.476 29.811 30.300 -0.021 0.000 1.002 625 R HN 0.724 nan 8.270 nan 0.000 0.463 626 T N 0.054 114.567 114.554 -0.068 0.000 2.838 626 T HA 0.689 5.039 4.350 0.000 0.000 0.292 626 T C -0.655 174.039 174.700 -0.009 0.000 1.113 626 T CA -0.971 61.104 62.100 -0.041 0.000 1.008 626 T CB 2.051 70.837 68.868 -0.138 0.000 1.259 626 T HN 0.599 nan 8.240 nan 0.000 0.520 627 S N -0.717 115.001 115.700 0.030 0.000 2.744 627 S HA 0.285 4.755 4.470 0.000 0.000 0.284 627 S C -2.995 171.668 174.600 0.106 0.000 0.979 627 S CA -0.922 57.328 58.200 0.084 0.000 0.870 627 S CB 0.455 63.747 63.200 0.153 0.000 1.094 627 S HN 0.377 nan 8.310 nan 0.000 0.458 628 P HA -0.127 nan 4.420 nan 0.000 0.215 628 P C 1.712 179.109 177.300 0.162 0.000 1.163 628 P CA 1.768 64.940 63.100 0.119 0.000 0.894 628 P CB -0.046 31.722 31.700 0.114 0.000 0.791 629 R N -0.222 120.415 120.500 0.229 0.000 2.139 629 R HA -0.109 4.231 4.340 0.000 0.000 0.243 629 R C 2.103 178.629 176.300 0.376 0.000 1.145 629 R CA 1.342 57.643 56.100 0.335 0.000 0.976 629 R CB -1.344 29.231 30.300 0.459 0.000 0.866 629 R HN 0.158 nan 8.270 nan 0.000 0.449 630 L N -0.219 121.124 121.223 0.201 0.000 2.217 630 L HA -0.070 4.270 4.340 0.000 0.000 0.211 630 L C 1.852 178.744 176.870 0.036 0.000 1.107 630 L CA 1.305 56.112 54.840 -0.055 0.000 0.783 630 L CB -0.138 41.775 42.059 -0.243 0.000 0.919 630 L HN 0.153 nan 8.230 nan 0.000 0.442 631 K N -1.069 119.382 120.400 0.086 0.000 2.400 631 K HA 0.025 4.346 4.320 0.000 0.000 0.194 631 K C 0.224 176.875 176.600 0.084 0.000 1.033 631 K CA -0.203 56.129 56.287 0.074 0.000 1.021 631 K CB 0.108 32.648 32.500 0.068 0.000 0.808 631 K HN 0.116 nan 8.250 nan 0.000 0.505 632 D N 1.431 121.905 120.400 0.124 0.000 2.472 632 D HA -0.045 4.595 4.640 0.000 0.000 0.237 632 D C 0.862 177.219 176.300 0.095 0.000 1.141 632 D CA 0.563 54.634 54.000 0.118 0.000 0.875 632 D CB 1.074 41.971 40.800 0.162 0.000 1.192 632 D HN 0.146 nan 8.370 nan 0.000 0.450 633 K N 1.899 122.337 120.400 0.063 0.000 2.358 633 K HA 0.003 4.323 4.320 0.000 0.000 0.197 633 K C 1.134 177.747 176.600 0.022 0.000 1.025 633 K CA 0.282 56.592 56.287 0.039 0.000 1.104 633 K CB -0.018 32.494 32.500 0.020 0.000 0.855 633 K HN 0.393 nan 8.250 nan 0.000 0.531 634 K N -0.009 120.407 120.400 0.028 0.000 2.387 634 K HA 0.163 4.483 4.320 0.000 0.000 0.203 634 K C 1.551 178.130 176.600 -0.035 0.000 1.030 634 K CA 0.490 56.768 56.287 -0.016 0.000 1.099 634 K CB -0.271 32.221 32.500 -0.013 0.000 0.863 634 K HN 0.403 nan 8.250 nan 0.000 0.529 635 M N -0.022 119.601 119.600 0.038 0.000 2.521 635 M HA -0.129 4.352 4.480 0.000 0.000 0.260 635 M C -0.146 176.132 176.300 -0.038 0.000 1.068 635 M CA 1.763 57.100 55.300 0.063 0.000 1.060 635 M CB -0.572 32.127 32.600 0.166 0.000 1.398 635 M HN -0.011 nan 8.290 nan 0.000 0.473 636 D N 1.874 122.227 120.400 -0.077 0.000 2.218 636 D HA -0.062 4.578 4.640 0.000 0.000 0.204 636 D C 2.169 178.324 176.300 -0.241 0.000 0.976 636 D CA 1.647 55.577 54.000 -0.117 0.000 0.853 636 D CB -0.199 40.547 40.800 -0.089 0.000 0.939 636 D HN 0.641 nan 8.370 nan 0.000 0.481 637 A N 0.761 123.327 122.820 -0.423 0.000 2.019 637 A HA -0.137 4.183 4.320 0.000 0.000 0.219 637 A C -0.005 176.995 177.584 -0.972 0.000 1.164 637 A CA 1.140 52.711 52.037 -0.776 0.000 0.644 637 A CB -0.498 17.842 19.000 -1.099 0.000 0.805 637 A HN 0.447 nan 8.150 nan 0.000 0.449 638 H N -2.889 116.017 119.070 -0.273 0.000 3.124 638 H HA 0.334 4.890 4.556 0.000 0.000 0.328 638 H C -3.301 171.917 175.328 -0.183 0.000 1.478 638 H CA -2.071 53.812 56.048 -0.274 0.000 1.627 638 H CB -0.846 28.614 29.762 -0.504 0.000 2.050 638 H HN 0.102 nan 8.280 nan 0.000 0.641 639 P HA 0.172 nan 4.420 nan 0.000 0.272 639 P C -2.403 174.798 177.300 -0.166 0.000 1.223 639 P CA -1.343 61.700 63.100 -0.095 0.000 0.784 639 P CB 0.669 32.322 31.700 -0.079 0.000 0.923 640 P HA 0.128 nan 4.420 nan 0.000 0.262 640 P C -0.164 176.954 177.300 -0.303 0.000 1.182 640 P CA 0.653 63.492 63.100 -0.436 0.000 0.761 640 P CB 0.270 31.436 31.700 -0.890 0.000 0.795 641 R N 2.499 122.859 120.500 -0.232 0.000 2.445 641 R HA 0.537 4.877 4.340 0.000 0.000 0.308 641 R C -0.789 175.267 176.300 -0.406 0.000 0.961 641 R CA -1.021 54.870 56.100 -0.349 0.000 0.862 641 R CB 1.089 31.200 30.300 -0.315 0.000 1.144 641 R HN 0.343 nan 8.270 nan 0.000 0.447 642 L N 4.418 125.336 121.223 -0.509 0.000 2.287 642 L HA 0.516 4.856 4.340 0.000 0.000 0.287 642 L C -1.553 175.042 176.870 -0.459 0.000 1.022 642 L CA -0.045 54.612 54.840 -0.305 0.000 0.814 642 L CB 0.558 42.497 42.059 -0.200 0.000 1.217 642 L HN 0.430 nan 8.230 nan 0.000 0.420 643 F N 3.728 123.739 119.950 0.101 0.000 2.492 643 F HA 0.786 5.313 4.527 0.000 0.000 0.327 643 F C 0.447 176.325 175.800 0.130 0.000 1.079 643 F CA -0.598 57.469 58.000 0.112 0.000 0.967 643 F CB 1.879 40.979 39.000 0.168 0.000 1.169 643 F HN 0.590 nan 8.300 nan 0.000 0.472 644 A N 1.599 124.580 122.820 0.267 0.000 2.273 644 A HA 0.650 4.970 4.320 0.000 0.000 0.315 644 A C -1.236 176.407 177.584 0.098 0.000 1.256 644 A CA -0.564 51.581 52.037 0.179 0.000 0.851 644 A CB 0.007 19.076 19.000 0.115 0.000 1.172 644 A HN 0.861 nan 8.150 nan 0.000 0.508 645 C N 2.064 121.401 119.300 0.062 0.000 2.281 645 C HA 0.812 5.272 4.460 0.000 0.000 0.325 645 C C 0.786 175.672 174.990 -0.174 0.000 1.282 645 C CA -0.625 58.265 59.018 -0.213 0.000 1.640 645 C CB -0.000 27.633 27.740 -0.177 0.000 2.288 645 C HN 0.873 nan 8.230 nan 0.000 0.507 646 S N 1.788 117.317 115.700 -0.286 0.000 2.599 646 S HA 0.642 5.112 4.470 0.000 0.000 0.287 646 S C -0.966 173.576 174.600 -0.097 0.000 1.105 646 S CA -0.378 57.762 58.200 -0.099 0.000 0.899 646 S CB 1.318 64.502 63.200 -0.026 0.000 1.100 646 S HN 0.791 nan 8.310 nan 0.000 0.482 647 N N 1.621 120.353 118.700 0.055 0.000 2.791 647 N HA 0.312 5.052 4.740 0.000 0.000 0.265 647 N C 0.005 175.560 175.510 0.074 0.000 1.580 647 N CA -0.462 52.655 53.050 0.113 0.000 0.809 647 N CB 0.314 38.943 38.487 0.237 0.000 1.178 647 N HN 0.784 nan 8.380 nan 0.000 0.499 648 R N 1.234 121.761 120.500 0.045 0.000 2.521 648 R HA 0.302 4.642 4.340 0.000 0.000 0.289 648 R C 1.033 177.353 176.300 0.034 0.000 0.936 648 R CA 0.082 56.206 56.100 0.040 0.000 1.089 648 R CB -0.425 29.896 30.300 0.035 0.000 1.348 648 R HN 0.306 nan 8.270 nan 0.000 0.536 649 I N -3.090 117.500 120.570 0.032 0.000 3.883 649 I HA 0.599 4.769 4.170 0.000 0.000 0.326 649 I C 0.959 177.096 176.117 0.033 0.000 1.283 649 I CA 0.384 61.701 61.300 0.028 0.000 1.161 649 I CB 1.071 39.085 38.000 0.023 0.000 1.012 649 I HN 0.261 nan 8.210 nan 0.000 0.421 650 G N 1.162 109.987 108.800 0.043 0.000 2.481 650 G HA2 -0.121 3.839 3.960 0.000 0.000 0.200 650 G HA3 -0.121 3.839 3.960 0.000 0.000 0.200 650 G C 0.145 175.080 174.900 0.059 0.000 1.012 650 G CA -0.582 44.545 45.100 0.044 0.000 0.676 650 G HN 0.209 nan 8.290 nan 0.000 0.488 651 R N -0.244 120.297 120.500 0.069 0.000 2.670 651 R HA 0.571 4.911 4.340 0.000 0.000 0.289 651 R C -0.983 175.407 176.300 0.150 0.000 0.965 651 R CA -1.066 55.094 56.100 0.100 0.000 0.899 651 R CB 1.255 31.601 30.300 0.077 0.000 1.173 651 R HN 0.170 nan 8.270 nan 0.000 0.456 652 F N 2.908 122.863 119.950 0.008 0.000 2.590 652 F HA 0.093 4.620 4.527 0.000 0.000 0.389 652 F C 0.004 175.814 175.800 0.016 0.000 1.049 652 F CA 0.331 58.338 58.000 0.012 0.000 1.199 652 F CB 0.431 39.430 39.000 -0.001 0.000 1.058 652 F HN 0.116 nan 8.300 nan 0.000 0.556 653 V N 8.181 127.905 119.914 -0.316 0.000 2.656 653 V HA 0.617 4.737 4.120 0.000 0.000 0.307 653 V C -0.840 175.024 176.094 -0.383 0.000 1.051 653 V CA -0.775 61.385 62.300 -0.233 0.000 0.893 653 V CB 1.733 33.503 31.823 -0.088 0.000 0.999 653 V HN 0.652 nan 8.190 nan 0.000 0.426 654 I N 5.114 125.546 120.570 -0.230 0.000 2.377 654 I HA 0.631 4.801 4.170 0.000 0.000 0.293 654 I C -0.090 176.048 176.117 0.035 0.000 0.987 654 I CA -0.366 60.855 61.300 -0.132 0.000 1.185 654 I CB 1.813 39.776 38.000 -0.061 0.000 1.341 654 I HN 0.728 nan 8.210 nan 0.000 0.455 655 E N 4.291 124.557 120.200 0.109 0.000 2.343 655 E HA 0.321 4.671 4.350 0.000 0.000 0.270 655 E C -1.332 175.425 176.600 0.262 0.000 0.895 655 E CA -0.761 55.731 56.400 0.154 0.000 0.767 655 E CB 2.509 32.255 29.700 0.076 0.000 1.248 655 E HN 0.616 nan 8.360 nan 0.000 0.440 656 E N 2.004 122.338 120.200 0.224 0.000 2.231 656 E HA 0.299 4.649 4.350 0.000 0.000 0.277 656 E C -1.161 175.401 176.600 -0.064 0.000 0.999 656 E CA -0.720 55.710 56.400 0.050 0.000 0.827 656 E CB 1.342 31.037 29.700 -0.009 0.000 1.101 656 E HN 0.175 nan 8.360 nan 0.000 0.393 657 V N 6.282 126.098 119.914 -0.164 0.000 2.488 657 V HA 0.229 4.349 4.120 0.000 0.000 0.277 657 V C -1.932 174.083 176.094 -0.131 0.000 1.046 657 V CA -1.244 60.990 62.300 -0.111 0.000 0.986 657 V CB 0.682 32.445 31.823 -0.101 0.000 0.989 657 V HN 0.777 nan 8.190 nan 0.000 0.475 658 P HA 0.467 nan 4.420 nan 0.000 0.277 658 P C 0.615 177.870 177.300 -0.076 0.000 1.271 658 P CA 0.679 63.735 63.100 -0.073 0.000 0.795 658 P CB 0.472 32.147 31.700 -0.042 0.000 1.101 659 G N 0.175 108.935 108.800 -0.066 0.000 2.591 659 G HA2 -0.210 3.750 3.960 0.000 0.000 0.278 659 G HA3 -0.210 3.750 3.960 0.000 0.000 0.278 659 G C -0.557 174.298 174.900 -0.076 0.000 1.293 659 G CA -0.427 44.636 45.100 -0.061 0.000 0.930 659 G HN 0.567 nan 8.290 nan 0.000 0.562 660 E N 0.501 120.664 120.200 -0.062 0.000 2.376 660 E HA 0.248 4.599 4.350 0.000 0.000 0.266 660 E C 0.973 177.527 176.600 -0.077 0.000 1.009 660 E CA -0.147 56.214 56.400 -0.064 0.000 0.902 660 E CB 0.494 30.171 29.700 -0.038 0.000 0.972 660 E HN 0.445 nan 8.360 nan 0.000 0.439 661 L N 3.967 125.108 121.223 -0.137 0.000 2.513 661 L HA 0.106 4.446 4.340 0.000 0.000 0.272 661 L C 0.672 177.549 176.870 0.012 0.000 1.187 661 L CA 0.711 55.434 54.840 -0.195 0.000 0.895 661 L CB -0.175 41.538 42.059 -0.577 0.000 1.147 661 L HN 0.321 nan 8.230 nan 0.000 0.483 662 M N 2.241 121.943 119.600 0.171 0.000 2.501 662 M HA 0.174 4.655 4.480 0.000 0.000 0.293 662 M C 0.564 176.981 176.300 0.197 0.000 1.192 662 M CA -0.592 54.849 55.300 0.235 0.000 0.886 662 M CB 2.567 35.197 32.600 0.051 0.000 1.710 662 M HN 0.536 nan 8.290 nan 0.000 0.457 663 Q N 1.287 121.062 119.800 -0.041 0.000 2.133 663 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 663 Q C 1.361 177.071 176.000 -0.484 0.000 0.991 663 Q CA 2.463 57.952 55.803 -0.524 0.000 0.867 663 Q CB 0.133 28.174 28.738 -1.162 0.000 0.911 663 Q HN 0.670 nan 8.270 nan 0.000 0.417 664 E N 0.511 120.495 120.200 -0.360 0.000 2.401 664 E HA -0.185 4.165 4.350 0.000 0.000 0.199 664 E C 0.845 177.416 176.600 -0.050 0.000 1.023 664 E CA 1.422 57.725 56.400 -0.161 0.000 0.859 664 E CB -0.144 29.540 29.700 -0.028 0.000 0.780 664 E HN 0.453 nan 8.360 nan 0.000 0.523 665 D N -0.306 120.071 120.400 -0.038 0.000 2.277 665 D HA -0.027 4.613 4.640 0.000 0.000 0.208 665 D C 0.178 176.470 176.300 -0.014 0.000 0.962 665 D CA 0.228 54.231 54.000 0.005 0.000 0.865 665 D CB 0.052 40.877 40.800 0.040 0.000 0.939 665 D HN 0.265 nan 8.370 nan 0.000 0.510 666 L N 1.740 122.893 121.223 -0.116 0.000 2.565 666 L HA 0.130 4.470 4.340 0.000 0.000 0.275 666 L C 0.595 177.392 176.870 -0.121 0.000 1.137 666 L CA -0.550 54.076 54.840 -0.356 0.000 0.915 666 L CB 0.388 41.865 42.059 -0.971 0.000 1.232 666 L HN -0.130 nan 8.230 nan 0.000 0.473 667 A N 2.898 125.761 122.820 0.072 0.000 2.489 667 A HA 0.097 4.417 4.320 0.000 0.000 0.289 667 A C 1.319 179.114 177.584 0.351 0.000 1.216 667 A CA -0.157 52.000 52.037 0.199 0.000 0.883 667 A CB 0.029 19.140 19.000 0.187 0.000 1.110 667 A HN 0.804 nan 8.150 nan 0.000 0.523 668 T N 1.314 116.034 114.554 0.275 0.000 3.025 668 T HA -0.071 4.279 4.350 0.000 0.000 0.270 668 T C 0.651 175.431 174.700 0.134 0.000 1.126 668 T CA 1.949 64.188 62.100 0.231 0.000 1.105 668 T CB -0.216 68.740 68.868 0.147 0.000 0.884 668 T HN 0.693 nan 8.240 nan 0.000 0.522 669 D N 0.388 120.871 120.400 0.139 0.000 2.433 669 D HA 0.195 4.835 4.640 0.000 0.000 0.211 669 D C 0.202 176.562 176.300 0.100 0.000 1.114 669 D CA -0.026 54.029 54.000 0.092 0.000 0.837 669 D CB 0.474 41.322 40.800 0.081 0.000 0.984 669 D HN 0.301 nan 8.370 nan 0.000 0.505 670 D N -1.200 119.291 120.400 0.151 0.000 2.904 670 D HA 0.364 5.004 4.640 0.000 0.000 0.290 670 D C -0.615 175.814 176.300 0.216 0.000 1.180 670 D CA -0.544 53.551 54.000 0.159 0.000 1.065 670 D CB 1.712 42.600 40.800 0.146 0.000 1.386 670 D HN -0.340 nan 8.370 nan 0.000 0.599 671 V N 0.957 121.014 119.914 0.238 0.000 2.604 671 V HA 0.476 4.596 4.120 0.000 0.000 0.305 671 V C -0.504 175.816 176.094 0.376 0.000 1.043 671 V CA -0.599 61.876 62.300 0.293 0.000 0.888 671 V CB 1.662 33.632 31.823 0.244 0.000 0.995 671 V HN 0.380 nan 8.190 nan 0.000 0.429 672 M N 4.388 124.302 119.600 0.523 0.000 2.508 672 M HA 0.644 5.124 4.480 0.000 0.000 0.327 672 M C -1.099 175.501 176.300 0.499 0.000 1.160 672 M CA -1.032 54.570 55.300 0.502 0.000 0.980 672 M CB 1.451 34.381 32.600 0.550 0.000 1.693 672 M HN 0.403 nan 8.290 nan 0.000 0.452 673 L N 3.206 124.716 121.223 0.477 0.000 2.319 673 L HA 0.500 4.840 4.340 0.000 0.000 0.281 673 L C -1.161 176.015 176.870 0.509 0.000 1.005 673 L CA 0.050 55.192 54.840 0.502 0.000 0.828 673 L CB 1.184 43.561 42.059 0.529 0.000 1.227 673 L HN 0.563 nan 8.230 nan 0.000 0.415 674 L N 4.148 125.693 121.223 0.537 0.000 2.360 674 L HA 0.332 4.672 4.340 0.000 0.000 0.265 674 L C -0.543 176.541 176.870 0.357 0.000 1.066 674 L CA -0.410 54.697 54.840 0.445 0.000 0.929 674 L CB 0.749 43.186 42.059 0.630 0.000 1.306 674 L HN 0.550 nan 8.230 nan 0.000 0.434 675 D N 2.291 122.838 120.400 0.246 0.000 2.338 675 D HA 0.032 4.673 4.640 0.000 0.000 0.255 675 D C 0.925 177.243 176.300 0.030 0.000 1.237 675 D CA 0.009 54.100 54.000 0.150 0.000 0.883 675 D CB 1.348 42.248 40.800 0.167 0.000 1.087 675 D HN 0.527 nan 8.370 nan 0.000 0.485 676 T N 1.681 116.237 114.554 0.004 0.000 3.248 676 T HA 0.069 4.419 4.350 0.000 0.000 0.271 676 T C 1.415 176.169 174.700 0.090 0.000 1.005 676 T CA -0.577 61.465 62.100 -0.096 0.000 0.902 676 T CB -0.540 68.272 68.868 -0.093 0.000 1.102 676 T HN 0.647 nan 8.240 nan 0.000 0.548 677 W N 2.395 123.613 121.300 -0.137 0.000 1.226 677 W HA -0.430 4.230 4.660 0.001 0.000 0.259 677 W C 0.679 177.120 176.519 -0.129 0.000 1.438 677 W CA 2.512 59.752 57.345 -0.174 0.000 1.835 677 W CB -1.586 27.691 29.460 -0.304 0.000 1.355 677 W HN 0.598 nan 8.180 nan 0.000 0.457 678 D N 1.456 121.901 120.400 0.074 0.000 2.350 678 D HA -0.094 4.546 4.640 0.000 0.000 0.216 678 D C 0.904 177.140 176.300 -0.106 0.000 0.968 678 D CA 1.937 55.924 54.000 -0.022 0.000 0.894 678 D CB -0.067 40.811 40.800 0.130 0.000 0.909 678 D HN 0.484 nan 8.370 nan 0.000 0.520 679 Q N -0.553 119.172 119.800 -0.126 0.000 2.472 679 Q HA 0.424 4.764 4.340 0.000 0.000 0.281 679 Q C -2.311 173.531 176.000 -0.263 0.000 0.997 679 Q CA -0.845 54.823 55.803 -0.226 0.000 0.828 679 Q CB 2.281 30.850 28.738 -0.282 0.000 1.443 679 Q HN -0.086 nan 8.270 nan 0.000 0.390 680 V N 3.731 123.480 119.914 -0.275 0.000 2.349 680 V HA 0.456 4.576 4.120 0.000 0.000 0.284 680 V C -0.893 175.130 176.094 -0.118 0.000 1.014 680 V CA -0.495 61.731 62.300 -0.124 0.000 0.826 680 V CB 0.660 32.483 31.823 0.001 0.000 1.009 680 V HN 0.611 nan 8.190 nan 0.000 0.431 681 F N 3.459 123.546 119.950 0.228 0.000 2.399 681 F HA 0.536 5.063 4.527 0.000 0.000 0.342 681 F C 0.368 176.329 175.800 0.269 0.000 1.106 681 F CA -0.464 57.689 58.000 0.256 0.000 1.196 681 F CB 1.543 40.800 39.000 0.427 0.000 1.163 681 F HN 0.283 nan 8.300 nan 0.000 0.547 682 V N 4.778 124.925 119.914 0.388 0.000 2.357 682 V HA 0.304 4.424 4.120 0.000 0.000 0.281 682 V C -1.554 174.698 176.094 0.263 0.000 1.015 682 V CA -0.761 61.729 62.300 0.316 0.000 0.827 682 V CB 0.431 32.372 31.823 0.195 0.000 1.018 682 V HN 0.762 nan 8.190 nan 0.000 0.432 683 W N 6.713 128.107 121.300 0.157 0.000 2.388 683 W HA 0.562 5.222 4.660 0.000 0.000 0.308 683 W C -0.438 176.119 176.519 0.064 0.000 1.263 683 W CA -0.324 57.057 57.345 0.060 0.000 1.286 683 W CB 1.344 30.916 29.460 0.188 0.000 1.294 683 W HN 0.446 nan 8.180 nan 0.000 0.493 684 V N 8.313 127.873 119.914 -0.589 0.000 2.304 684 V HA 0.333 4.453 4.120 0.000 0.000 0.269 684 V C 1.061 176.625 176.094 -0.883 0.000 1.036 684 V CA -0.730 61.266 62.300 -0.507 0.000 0.840 684 V CB 0.182 31.817 31.823 -0.313 0.000 1.036 684 V HN 0.739 nan 8.190 nan 0.000 0.466 685 G N 3.527 111.922 108.800 -0.675 0.000 2.321 685 G HA2 0.302 4.262 3.960 0.000 0.000 0.237 685 G HA3 0.302 4.262 3.960 0.000 0.000 0.237 685 G C 1.054 175.734 174.900 -0.367 0.000 1.282 685 G CA 0.271 45.033 45.100 -0.563 0.000 0.886 685 G HN 0.948 nan 8.290 nan 0.000 0.528 686 K N 0.847 121.042 120.400 -0.341 0.000 2.160 686 K HA -0.117 4.203 4.320 0.000 0.000 0.206 686 K C 1.493 178.029 176.600 -0.107 0.000 1.047 686 K CA 2.066 58.234 56.287 -0.198 0.000 0.930 686 K CB -0.200 32.210 32.500 -0.149 0.000 0.720 686 K HN 0.644 nan 8.250 nan 0.000 0.450 687 D N -0.000 120.358 120.400 -0.069 0.000 2.424 687 D HA 0.066 4.707 4.640 0.000 0.000 0.220 687 D C 0.181 176.476 176.300 -0.008 0.000 1.150 687 D CA 0.388 54.374 54.000 -0.023 0.000 0.831 687 D CB 0.242 41.047 40.800 0.008 0.000 0.981 687 D HN 0.571 nan 8.370 nan 0.000 0.500 688 S N -0.370 115.315 115.700 -0.025 0.000 2.624 688 S HA 0.241 4.711 4.470 0.000 0.000 0.263 688 S C 0.505 175.107 174.600 0.003 0.000 1.287 688 S CA -0.545 57.660 58.200 0.008 0.000 0.990 688 S CB 1.928 65.133 63.200 0.008 0.000 0.950 688 S HN 0.005 nan 8.310 nan 0.000 0.561 689 Q N -0.243 119.574 119.800 0.028 0.000 2.237 689 Q HA 0.272 4.612 4.340 0.000 0.000 0.219 689 Q C 0.747 176.751 176.000 0.008 0.000 0.999 689 Q CA -0.585 55.229 55.803 0.019 0.000 0.959 689 Q CB 0.579 29.339 28.738 0.036 0.000 1.173 689 Q HN 0.875 nan 8.270 nan 0.000 0.527 690 E N 0.831 121.029 120.200 -0.004 0.000 2.086 690 E HA -0.139 4.211 4.350 0.000 0.000 0.190 690 E C 2.009 178.598 176.600 -0.018 0.000 0.975 690 E CA 1.660 58.048 56.400 -0.019 0.000 0.813 690 E CB 0.054 29.738 29.700 -0.027 0.000 0.768 690 E HN 0.700 nan 8.360 nan 0.000 0.457 691 E N 0.926 121.119 120.200 -0.010 0.000 2.077 691 E HA -0.249 4.101 4.350 0.000 0.000 0.193 691 E C 1.908 178.496 176.600 -0.020 0.000 0.989 691 E CA 1.598 57.981 56.400 -0.028 0.000 0.800 691 E CB -0.855 28.837 29.700 -0.013 0.000 0.746 691 E HN 0.468 nan 8.360 nan 0.000 0.452 692 E N -0.301 119.939 120.200 0.067 0.000 2.114 692 E HA -0.249 4.101 4.350 0.000 0.000 0.199 692 E C 2.274 178.957 176.600 0.138 0.000 1.008 692 E CA 1.874 58.388 56.400 0.190 0.000 0.810 692 E CB -0.076 29.737 29.700 0.188 0.000 0.739 692 E HN 0.551 nan 8.360 nan 0.000 0.456 693 K N -0.300 120.130 120.400 0.051 0.000 2.057 693 K HA -0.114 4.206 4.320 0.000 0.000 0.206 693 K C 2.044 178.625 176.600 -0.033 0.000 1.050 693 K CA 1.733 58.034 56.287 0.024 0.000 0.935 693 K CB -0.044 32.447 32.500 -0.014 0.000 0.715 693 K HN 0.032 nan 8.250 nan 0.000 0.439 694 T N 1.635 116.144 114.554 -0.076 0.000 2.684 694 T HA -0.140 4.210 4.350 0.000 0.000 0.267 694 T C 1.449 176.023 174.700 -0.210 0.000 1.036 694 T CA 1.753 63.782 62.100 -0.119 0.000 1.148 694 T CB -0.184 68.616 68.868 -0.114 0.000 0.863 694 T HN 0.414 nan 8.240 nan 0.000 0.436 695 E N 1.040 121.021 120.200 -0.365 0.000 2.152 695 E HA 0.027 4.377 4.350 0.000 0.000 0.192 695 E C 2.602 178.826 176.600 -0.627 0.000 0.983 695 E CA 0.768 56.731 56.400 -0.728 0.000 0.818 695 E CB -0.205 28.619 29.700 -1.460 0.000 0.758 695 E HN 0.494 nan 8.360 nan 0.000 0.467 696 A N 1.717 124.398 122.820 -0.231 0.000 1.902 696 A HA -0.163 4.157 4.320 0.000 0.000 0.217 696 A C 2.249 179.844 177.584 0.019 0.000 1.181 696 A CA 1.012 53.132 52.037 0.139 0.000 0.623 696 A CB -0.664 18.491 19.000 0.257 0.000 0.818 696 A HN 0.114 nan 8.150 nan 0.000 0.443 697 L N -0.779 120.421 121.223 -0.038 0.000 1.989 697 L HA -0.198 4.142 4.340 0.000 0.000 0.211 697 L C 2.816 179.636 176.870 -0.084 0.000 1.071 697 L CA 1.948 56.762 54.840 -0.043 0.000 0.749 697 L CB -1.140 40.887 42.059 -0.053 0.000 0.890 697 L HN 0.347 nan 8.230 nan 0.000 0.431 698 T N -1.051 113.422 114.554 -0.135 0.000 2.778 698 T HA -0.194 4.157 4.350 0.000 0.000 0.269 698 T C 2.142 176.741 174.700 -0.169 0.000 1.050 698 T CA 1.642 63.652 62.100 -0.150 0.000 1.137 698 T CB -0.157 68.600 68.868 -0.186 0.000 0.860 698 T HN 0.254 nan 8.240 nan 0.000 0.468 699 S N 1.044 116.635 115.700 -0.181 0.000 2.368 699 S HA 0.018 4.488 4.470 0.000 0.000 0.224 699 S C 2.594 176.993 174.600 -0.335 0.000 1.029 699 S CA 0.859 58.894 58.200 -0.275 0.000 0.988 699 S CB -0.511 62.590 63.200 -0.164 0.000 0.838 699 S HN 0.607 nan 8.310 nan 0.000 0.462 700 A N 1.555 124.302 122.820 -0.121 0.000 1.978 700 A HA -0.186 4.134 4.320 0.000 0.000 0.220 700 A C 1.988 179.545 177.584 -0.044 0.000 1.170 700 A CA 1.923 53.957 52.037 -0.005 0.000 0.636 700 A CB -0.472 18.555 19.000 0.046 0.000 0.810 700 A HN 0.507 nan 8.150 nan 0.000 0.448 701 K N 0.135 120.482 120.400 -0.090 0.000 1.984 701 K HA -0.201 4.119 4.320 0.000 0.000 0.209 701 K C 2.370 178.915 176.600 -0.091 0.000 1.046 701 K CA 1.470 57.707 56.287 -0.084 0.000 0.934 701 K CB -0.292 32.156 32.500 -0.087 0.000 0.717 701 K HN 0.550 nan 8.250 nan 0.000 0.438 702 R N -0.731 119.685 120.500 -0.140 0.000 2.127 702 R HA -0.178 4.162 4.340 0.000 0.000 0.238 702 R C 1.854 178.116 176.300 -0.062 0.000 1.134 702 R CA 1.576 57.600 56.100 -0.126 0.000 0.975 702 R CB -0.775 29.426 30.300 -0.165 0.000 0.865 702 R HN 0.205 nan 8.270 nan 0.000 0.447 703 Y N 1.379 121.633 120.300 -0.076 0.000 2.207 703 Y HA -0.083 4.467 4.550 0.000 0.000 0.287 703 Y C 2.162 177.999 175.900 -0.104 0.000 1.156 703 Y CA 0.568 58.616 58.100 -0.087 0.000 1.182 703 Y CB -0.233 38.169 38.460 -0.096 0.000 0.979 703 Y HN 0.050 nan 8.280 nan 0.000 0.521 704 I N -0.513 120.075 120.570 0.029 0.000 2.406 704 I HA -0.183 3.987 4.170 0.000 0.000 0.249 704 I C 1.414 177.474 176.117 -0.095 0.000 1.122 704 I CA 1.152 62.394 61.300 -0.097 0.000 1.431 704 I CB -0.354 37.571 38.000 -0.126 0.000 1.087 704 I HN 0.137 nan 8.210 nan 0.000 0.424 705 E N 0.066 120.233 120.200 -0.054 0.000 2.494 705 E HA -0.065 4.285 4.350 0.000 0.000 0.193 705 E C 1.648 178.238 176.600 -0.016 0.000 1.074 705 E CA 0.231 56.605 56.400 -0.044 0.000 0.867 705 E CB 0.005 29.679 29.700 -0.043 0.000 0.924 705 E HN 0.278 nan 8.360 nan 0.000 0.502 706 T N 0.641 115.200 114.554 0.007 0.000 2.985 706 T HA -0.112 4.238 4.350 0.000 0.000 0.266 706 T C 0.430 175.156 174.700 0.044 0.000 1.076 706 T CA 1.032 63.156 62.100 0.040 0.000 1.135 706 T CB 0.149 69.070 68.868 0.089 0.000 0.890 706 T HN -0.000 nan 8.240 nan 0.000 0.480 707 D N -0.375 120.046 120.400 0.035 0.000 2.846 707 D HA 0.303 4.943 4.640 0.000 0.000 0.279 707 D C -2.160 174.163 176.300 0.039 0.000 1.222 707 D CA -1.629 52.408 54.000 0.062 0.000 0.769 707 D CB 0.947 41.827 40.800 0.133 0.000 1.299 707 D HN 0.047 nan 8.370 nan 0.000 0.537 708 P HA -0.190 nan 4.420 nan 0.000 0.216 708 P C 1.391 178.704 177.300 0.021 0.000 1.157 708 P CA 1.983 65.077 63.100 -0.010 0.000 0.880 708 P CB 0.246 31.940 31.700 -0.010 0.000 0.791 709 A N -0.702 122.143 122.820 0.041 0.000 1.997 709 A HA -0.253 4.067 4.320 0.000 0.000 0.221 709 A C 2.024 179.663 177.584 0.091 0.000 1.172 709 A CA 2.127 54.198 52.037 0.056 0.000 0.645 709 A CB -1.148 17.885 19.000 0.055 0.000 0.813 709 A HN 0.214 nan 8.150 nan 0.000 0.454 710 N N -1.917 116.865 118.700 0.137 0.000 2.250 710 N HA 0.075 4.815 4.740 0.000 0.000 0.190 710 N C 0.427 176.121 175.510 0.307 0.000 1.116 710 N CA 0.153 53.351 53.050 0.246 0.000 0.881 710 N CB 0.394 39.072 38.487 0.318 0.000 1.006 710 N HN 0.454 nan 8.380 nan 0.000 0.491 711 R N 1.755 122.300 120.500 0.075 0.000 2.388 711 R HA 0.076 4.416 4.340 0.000 0.000 0.314 711 R C -1.124 175.079 176.300 -0.163 0.000 0.959 711 R CA -0.574 55.405 56.100 -0.201 0.000 0.851 711 R CB 0.704 30.696 30.300 -0.512 0.000 1.168 711 R HN -0.100 nan 8.270 nan 0.000 0.472 712 D N 3.734 124.053 120.400 -0.135 0.000 2.659 712 D HA -0.108 4.532 4.640 0.000 0.000 0.275 712 D C 0.538 176.764 176.300 -0.123 0.000 1.407 712 D CA 0.445 54.390 54.000 -0.093 0.000 1.033 712 D CB 0.668 41.426 40.800 -0.069 0.000 1.139 712 D HN 0.523 nan 8.370 nan 0.000 0.565 713 R N 2.632 123.079 120.500 -0.088 0.000 2.196 713 R HA -0.224 4.116 4.340 0.000 0.000 0.259 713 R C 0.987 177.234 176.300 -0.089 0.000 1.154 713 R CA 1.581 57.630 56.100 -0.084 0.000 0.976 713 R CB -0.414 29.854 30.300 -0.054 0.000 0.888 713 R HN 0.415 nan 8.270 nan 0.000 0.453 714 R N 1.035 121.489 120.500 -0.077 0.000 4.138 714 R HA 0.133 4.473 4.340 0.000 0.000 0.206 714 R C -0.774 175.472 176.300 -0.090 0.000 1.667 714 R CA 0.090 56.148 56.100 -0.071 0.000 1.481 714 R CB 0.548 30.819 30.300 -0.048 0.000 1.388 714 R HN 0.035 nan 8.270 nan 0.000 0.776 715 T N 3.423 117.905 114.554 -0.121 0.000 2.767 715 T HA 0.307 4.657 4.350 0.000 0.000 0.284 715 T C -2.011 172.616 174.700 -0.122 0.000 0.973 715 T CA -1.464 60.548 62.100 -0.148 0.000 0.996 715 T CB 1.479 70.214 68.868 -0.222 0.000 0.927 715 T HN 0.224 nan 8.240 nan 0.000 0.456 716 P HA 0.417 nan 4.420 nan 0.000 0.277 716 P C -0.869 176.358 177.300 -0.121 0.000 1.240 716 P CA -0.685 62.355 63.100 -0.099 0.000 0.798 716 P CB 0.775 32.425 31.700 -0.084 0.000 0.979 717 I N 0.522 121.039 120.570 -0.089 0.000 2.437 717 I HA 0.303 4.474 4.170 0.000 0.000 0.279 717 I C -0.735 175.354 176.117 -0.048 0.000 1.028 717 I CA -0.237 61.019 61.300 -0.073 0.000 1.142 717 I CB 0.894 38.870 38.000 -0.039 0.000 1.266 717 I HN 0.094 nan 8.210 nan 0.000 0.461 718 T N 6.410 120.925 114.554 -0.065 0.000 2.856 718 T HA 0.509 4.859 4.350 0.000 0.000 0.292 718 T C -0.226 174.532 174.700 0.097 0.000 0.980 718 T CA -0.365 61.745 62.100 0.016 0.000 1.091 718 T CB 1.351 70.242 68.868 0.037 0.000 0.936 718 T HN 0.347 nan 8.240 nan 0.000 0.503 719 V N 4.691 124.645 119.914 0.067 0.000 2.328 719 V HA 0.477 4.597 4.120 0.000 0.000 0.278 719 V C 0.215 176.317 176.094 0.013 0.000 1.021 719 V CA -0.778 61.549 62.300 0.045 0.000 0.838 719 V CB 0.895 32.715 31.823 -0.005 0.000 0.999 719 V HN 0.784 nan 8.190 nan 0.000 0.447 720 V N 3.678 123.583 119.914 -0.015 0.000 2.667 720 V HA 0.790 4.910 4.120 0.000 0.000 0.308 720 V C -0.220 175.723 176.094 -0.253 0.000 1.048 720 V CA -0.999 61.236 62.300 -0.109 0.000 0.928 720 V CB 1.866 33.567 31.823 -0.202 0.000 1.004 720 V HN 0.957 nan 8.190 nan 0.000 0.444 721 R N 2.638 123.009 120.500 -0.215 0.000 2.532 721 R HA 0.518 4.858 4.340 0.000 0.000 0.295 721 R C -0.184 175.963 176.300 -0.255 0.000 0.968 721 R CA -0.692 55.203 56.100 -0.342 0.000 0.916 721 R CB 1.554 31.708 30.300 -0.242 0.000 1.124 721 R HN 0.894 nan 8.270 nan 0.000 0.463 722 Q N 0.961 120.356 119.800 -0.675 0.000 2.398 722 Q HA -0.042 4.298 4.340 0.000 0.000 0.329 722 Q C 0.580 176.586 176.000 0.011 0.000 1.079 722 Q CA 2.062 57.615 55.803 -0.417 0.000 1.041 722 Q CB 0.083 28.398 28.738 -0.704 0.000 1.084 722 Q HN 1.016 nan 8.270 nan 0.000 0.386 723 G N 3.515 112.416 108.800 0.169 0.000 2.195 723 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 723 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 723 G C -0.002 174.628 174.900 -0.450 0.000 0.984 723 G CA 0.176 45.260 45.100 -0.027 0.000 0.633 723 G HN 0.635 nan 8.290 nan 0.000 0.525 724 F N 1.919 121.947 119.950 0.131 0.000 2.810 724 F HA 0.330 4.857 4.527 0.000 0.000 0.353 724 F C 0.581 176.419 175.800 0.065 0.000 1.227 724 F CA -0.679 57.370 58.000 0.081 0.000 1.210 724 F CB 0.488 39.495 39.000 0.011 0.000 1.039 724 F HN 0.178 nan 8.300 nan 0.000 0.509 725 E N 2.537 122.875 120.200 0.229 0.000 2.338 725 E HA 0.253 4.604 4.350 0.000 0.000 0.272 725 E C -2.660 173.988 176.600 0.080 0.000 1.029 725 E CA -1.958 54.511 56.400 0.115 0.000 0.872 725 E CB 0.547 30.352 29.700 0.176 0.000 1.015 725 E HN 0.087 nan 8.360 nan 0.000 0.417 726 P HA 0.161 nan 4.420 nan 0.000 0.274 726 P C -2.207 175.112 177.300 0.031 0.000 1.231 726 P CA -1.498 61.640 63.100 0.063 0.000 0.790 726 P CB 0.489 32.254 31.700 0.107 0.000 0.951 727 P HA -0.197 nan 4.420 nan 0.000 0.214 727 P C 1.820 179.095 177.300 -0.042 0.000 1.163 727 P CA 2.205 65.269 63.100 -0.060 0.000 0.889 727 P CB -0.478 31.194 31.700 -0.048 0.000 0.790 728 S N -2.052 113.669 115.700 0.034 0.000 2.484 728 S HA -0.223 4.247 4.470 0.000 0.000 0.250 728 S C 1.646 176.340 174.600 0.157 0.000 0.995 728 S CA 1.192 59.454 58.200 0.103 0.000 0.967 728 S CB -1.510 61.834 63.200 0.239 0.000 0.752 728 S HN 0.168 nan 8.310 nan 0.000 0.517 729 F N 1.928 121.793 119.950 -0.141 0.000 2.490 729 F HA 0.230 4.757 4.527 0.000 0.000 0.280 729 F C 2.030 177.786 175.800 -0.072 0.000 1.030 729 F CA 0.560 58.395 58.000 -0.275 0.000 1.367 729 F CB -0.058 38.591 39.000 -0.584 0.000 1.131 729 F HN 0.093 nan 8.300 nan 0.000 0.632 730 V N -0.666 119.121 119.914 -0.212 0.000 2.759 730 V HA 0.080 4.200 4.120 0.000 0.000 0.256 730 V C 2.233 178.175 176.094 -0.253 0.000 1.080 730 V CA 1.754 63.691 62.300 -0.604 0.000 1.101 730 V CB -1.866 29.275 31.823 -1.136 0.000 0.698 730 V HN 0.373 nan 8.190 nan 0.000 0.477 731 G N -0.849 107.813 108.800 -0.231 0.000 2.535 731 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 731 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 731 G C 1.006 175.687 174.900 -0.364 0.000 1.122 731 G CA 0.419 45.356 45.100 -0.272 0.000 0.769 731 G HN 0.734 nan 8.290 nan 0.000 0.549 732 W N -0.782 120.478 121.300 -0.066 0.000 3.290 732 W HA 0.466 5.126 4.660 0.000 0.000 0.287 732 W C -0.179 176.127 176.519 -0.354 0.000 1.288 732 W CA -1.072 56.143 57.345 -0.216 0.000 1.725 732 W CB 0.283 29.514 29.460 -0.382 0.000 1.103 732 W HN -0.114 nan 8.180 nan 0.000 0.670 733 F N 0.618 120.567 119.950 -0.001 0.000 2.458 733 F HA 0.336 4.863 4.527 0.000 0.000 0.330 733 F C 0.084 175.920 175.800 0.061 0.000 1.082 733 F CA -1.627 56.400 58.000 0.044 0.000 0.995 733 F CB 0.709 39.781 39.000 0.119 0.000 1.170 733 F HN -0.464 nan 8.300 nan 0.000 0.478 734 L N 3.279 124.629 121.223 0.212 0.000 2.401 734 L HA 0.627 4.967 4.340 0.000 0.000 0.283 734 L C 0.151 177.104 176.870 0.139 0.000 1.151 734 L CA 0.142 55.055 54.840 0.121 0.000 0.942 734 L CB -0.760 41.330 42.059 0.052 0.000 1.283 734 L HN 0.748 nan 8.230 nan 0.000 0.442 735 G N 3.352 112.249 108.800 0.162 0.000 2.785 735 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 735 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 735 G C -1.474 173.571 174.900 0.242 0.000 1.155 735 G CA -0.237 44.952 45.100 0.149 0.000 0.760 735 G HN 0.877 nan 8.290 nan 0.000 0.624 736 W N 3.283 124.556 121.300 -0.045 0.000 3.405 736 W HA 0.486 5.146 4.660 0.000 0.000 0.329 736 W C -1.774 174.686 176.519 -0.097 0.000 1.142 736 W CA -0.715 56.562 57.345 -0.114 0.000 1.235 736 W CB 2.189 31.595 29.460 -0.091 0.000 1.341 736 W HN 0.684 nan 8.180 nan 0.000 0.481 737 D N 3.889 124.034 120.400 -0.425 0.000 2.392 737 D HA 0.171 4.811 4.640 0.000 0.000 0.228 737 D C 0.941 177.044 176.300 -0.329 0.000 1.074 737 D CA 0.024 53.873 54.000 -0.252 0.000 0.838 737 D CB 0.890 41.580 40.800 -0.182 0.000 1.067 737 D HN 0.257 nan 8.370 nan 0.000 0.511 738 N N 3.015 121.690 118.700 -0.042 0.000 2.348 738 N HA -0.122 4.619 4.740 0.000 0.000 0.185 738 N C 0.069 175.562 175.510 -0.029 0.000 1.019 738 N CA 0.781 53.859 53.050 0.047 0.000 0.880 738 N CB 0.062 38.615 38.487 0.110 0.000 0.965 738 N HN 0.515 nan 8.380 nan 0.000 0.437 739 N N -0.226 118.426 118.700 -0.079 0.000 2.389 739 N HA -0.007 4.733 4.740 0.000 0.000 0.260 739 N C 0.549 175.978 175.510 -0.134 0.000 1.191 739 N CA -0.224 52.787 53.050 -0.065 0.000 0.885 739 N CB 0.111 38.568 38.487 -0.050 0.000 1.162 739 N HN 0.274 nan 8.380 nan 0.000 0.512 740 Y N 0.719 120.753 120.300 -0.442 0.000 2.184 740 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 740 Y C 1.421 177.036 175.900 -0.475 0.000 1.129 740 Y CA 1.557 59.285 58.100 -0.620 0.000 1.144 740 Y CB 0.075 37.845 38.460 -1.150 0.000 0.995 740 Y HN 0.122 nan 8.280 nan 0.000 0.513 741 W N 0.207 121.613 121.300 0.175 0.000 3.256 741 W HA 0.220 4.880 4.660 0.000 0.000 0.269 741 W C 1.163 177.697 176.519 0.026 0.000 1.310 741 W CA 0.497 57.917 57.345 0.126 0.000 1.673 741 W CB -0.862 28.692 29.460 0.157 0.000 1.115 741 W HN -0.001 nan 8.180 nan 0.000 0.686 742 S N 0.000 115.784 115.700 0.139 0.000 2.498 742 S HA 0.000 4.470 4.470 0.000 0.000 0.327 742 S CA 0.000 58.246 58.200 0.077 0.000 1.107 742 S CB 0.000 63.229 63.200 0.048 0.000 0.593 742 S HN 0.000 nan 8.310 nan 0.000 0.517