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 1hw9_1_B DATA FIRST_RESID 463 DATA SEQUENCE SDAEIIQLVN AKHIPAYKLE TLIETHERGV SIRRQLLSKK LSEPSSLQYL DATA SEQUENCE PYRDYNYSLV MGACCENVIG YMPIPVGVAG PLCLDEKEFQ VPMATTEGCL DATA SEQUENCE VASTNRGCRA IGLGGGASSR VLADGMTRGP VVRLPRACDS AEVKAWLETS DATA SEQUENCE EGFAVIKEAF DSTSRFARLQ KLHTSIAGRN LYIRFQSRSG DAMGMNMISK DATA SEQUENCE GTEKALSKLH EYFPEMQILA VSGNYCTDKK PAAINWIEGR GKSVVCEAVI DATA SEQUENCE PAKVVREVLK TTTEAMIEVN INKNLVGSAM AGSIGGYNAH AANIVTAIYI DATA SEQUENCE ACGQDAAQNV GSSNCITLME ASGPTNEDLY ISCTMPSIEI GTVGGGTNLL DATA SEQUENCE PQQACLQMLG VQGACKDNPG ENARQLARIV CGTVMAGELS LMAALAAG 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 463 S HA 0.000 nan 4.470 nan 0.000 0.327 463 S C 0.000 174.602 174.600 0.004 0.000 1.055 463 S CA 0.000 58.203 58.200 0.005 0.000 1.107 463 S CB 0.000 63.203 63.200 0.004 0.000 0.593 464 D N 1.531 121.934 120.400 0.005 0.000 2.123 464 D HA 0.008 4.649 4.640 0.003 0.000 0.196 464 D C 2.256 178.554 176.300 -0.003 0.000 0.992 464 D CA 2.108 56.109 54.000 0.002 0.000 0.833 464 D CB -0.793 40.009 40.800 0.004 0.000 0.954 464 D HN 0.775 nan 8.370 nan 0.000 0.455 465 A N 0.856 123.675 122.820 -0.002 0.000 1.940 465 A HA -0.233 4.089 4.320 0.003 0.000 0.219 465 A C 2.053 179.635 177.584 -0.003 0.000 1.176 465 A CA 1.616 53.651 52.037 -0.004 0.000 0.631 465 A CB -0.478 18.521 19.000 -0.002 0.000 0.814 465 A HN 0.258 nan 8.150 nan 0.000 0.446 466 E N -0.306 119.894 120.200 -0.001 0.000 2.046 466 E HA -0.077 4.275 4.350 0.003 0.000 0.190 466 E C 1.849 178.449 176.600 -0.000 0.000 0.982 466 E CA 1.126 57.526 56.400 -0.000 0.000 0.800 466 E CB -0.279 29.421 29.700 0.000 0.000 0.756 466 E HN 0.696 nan 8.360 nan 0.000 0.449 467 I N 1.093 121.662 120.570 -0.002 0.000 2.361 467 I HA -0.245 3.927 4.170 0.003 0.000 0.251 467 I C 2.276 178.389 176.117 -0.007 0.000 1.133 467 I CA 0.995 62.293 61.300 -0.003 0.000 1.413 467 I CB -0.216 37.782 38.000 -0.004 0.000 1.073 467 I HN 0.117 nan 8.210 nan 0.000 0.424 468 I N 0.217 120.781 120.570 -0.009 0.000 2.353 468 I HA -0.248 3.923 4.170 0.003 0.000 0.248 468 I C 2.618 178.727 176.117 -0.013 0.000 1.119 468 I CA 0.984 62.275 61.300 -0.015 0.000 1.417 468 I CB -0.197 37.793 38.000 -0.017 0.000 1.078 468 I HN 0.230 nan 8.210 nan 0.000 0.421 469 Q N 0.990 120.786 119.800 -0.007 0.000 2.167 469 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 469 Q C 1.955 177.958 176.000 0.005 0.000 0.970 469 Q CA 1.597 57.398 55.803 -0.003 0.000 0.855 469 Q CB -0.114 28.624 28.738 0.000 0.000 0.911 469 Q HN 0.302 nan 8.270 nan 0.000 0.438 470 L N -1.061 120.169 121.223 0.011 0.000 2.093 470 L HA -0.106 4.236 4.340 0.003 0.000 0.208 470 L C 2.142 179.028 176.870 0.026 0.000 1.085 470 L CA 1.051 55.910 54.840 0.032 0.000 0.755 470 L CB -0.658 41.416 42.059 0.025 0.000 0.904 470 L HN 0.107 nan 8.230 nan 0.000 0.435 471 V N -0.713 119.198 119.914 -0.004 0.000 2.323 471 V HA -0.185 3.937 4.120 0.003 0.000 0.244 471 V C 1.598 177.663 176.094 -0.048 0.000 1.041 471 V CA 1.283 63.566 62.300 -0.029 0.000 1.025 471 V CB -0.572 31.228 31.823 -0.038 0.000 0.656 471 V HN 0.477 nan 8.190 nan 0.000 0.451 472 N N 0.513 119.190 118.700 -0.039 0.000 2.523 472 N HA 0.076 4.817 4.740 0.003 0.000 0.208 472 N C 0.882 176.357 175.510 -0.058 0.000 1.313 472 N CA 0.818 53.840 53.050 -0.047 0.000 0.853 472 N CB 0.446 38.913 38.487 -0.033 0.000 1.090 472 N HN 0.515 nan 8.380 nan 0.000 0.463 473 A N -0.112 122.661 122.820 -0.079 0.000 2.508 473 A HA 0.171 4.493 4.320 0.003 0.000 0.250 473 A C 0.947 178.322 177.584 -0.349 0.000 1.208 473 A CA -0.167 51.795 52.037 -0.124 0.000 0.960 473 A CB 0.396 19.404 19.000 0.013 0.000 1.099 473 A HN 0.185 nan 8.150 nan 0.000 0.542 474 K N -1.177 119.070 120.400 -0.255 0.000 3.446 474 K HA -0.238 4.083 4.320 0.003 0.000 0.312 474 K C 0.026 176.442 176.600 -0.306 0.000 1.329 474 K CA 1.445 57.568 56.287 -0.274 0.000 0.935 474 K CB -1.877 30.460 32.500 -0.273 0.000 1.281 474 K HN 0.827 nan 8.250 nan 0.000 0.457 475 H N -0.465 118.579 119.070 -0.043 0.000 2.526 475 H HA 0.327 4.885 4.556 0.003 0.000 0.274 475 H C 0.014 175.307 175.328 -0.058 0.000 0.999 475 H CA 0.406 56.428 56.048 -0.043 0.000 1.157 475 H CB 0.277 30.020 29.762 -0.032 0.000 1.407 475 H HN 0.090 nan 8.280 nan 0.000 0.568 476 I N -0.709 119.854 120.570 -0.011 0.000 2.731 476 I HA 0.102 4.274 4.170 0.003 0.000 0.289 476 I C -2.009 174.017 176.117 -0.152 0.000 1.399 476 I CA -1.716 59.541 61.300 -0.072 0.000 1.048 476 I CB 2.830 40.799 38.000 -0.051 0.000 1.345 476 I HN -0.160 nan 8.210 nan 0.000 0.425 477 P HA -0.099 nan 4.420 nan 0.000 0.215 477 P C 0.782 177.874 177.300 -0.346 0.000 1.153 477 P CA 2.110 64.960 63.100 -0.417 0.000 0.853 477 P CB 0.392 31.542 31.700 -0.917 0.000 0.788 478 A N -3.617 119.012 122.820 -0.319 0.000 3.527 478 A HA -0.157 4.165 4.320 0.003 0.000 0.195 478 A C 1.034 178.583 177.584 -0.058 0.000 0.790 478 A CA 0.367 52.321 52.037 -0.138 0.000 2.217 478 A CB -2.381 16.581 19.000 -0.063 0.000 0.499 478 A HN 0.275 nan 8.150 nan 0.000 0.595 479 Y N 0.537 120.836 120.300 -0.002 0.000 2.470 479 Y HA 0.624 5.177 4.550 0.006 0.000 0.284 479 Y C 1.094 177.000 175.900 0.010 0.000 1.188 479 Y CA 0.478 58.579 58.100 0.001 0.000 1.269 479 Y CB -0.312 38.149 38.460 0.002 0.000 1.094 479 Y HN 0.269 nan 8.280 nan 0.000 0.518 480 K N 0.541 120.949 120.400 0.014 0.000 2.358 480 K HA 0.239 4.561 4.320 0.003 0.000 0.197 480 K C 1.262 177.883 176.600 0.035 0.000 1.025 480 K CA 0.006 56.314 56.287 0.035 0.000 1.104 480 K CB 0.182 32.657 32.500 -0.042 0.000 0.855 480 K HN 0.420 nan 8.250 nan 0.000 0.531 481 L N 0.826 122.069 121.223 0.033 0.000 2.042 481 L HA -0.232 4.110 4.340 0.003 0.000 0.210 481 L C 1.811 178.711 176.870 0.051 0.000 1.076 481 L CA 1.358 56.215 54.840 0.029 0.000 0.749 481 L CB -0.320 41.750 42.059 0.018 0.000 0.893 481 L HN 0.128 nan 8.230 nan 0.000 0.432 482 E N -0.327 119.926 120.200 0.087 0.000 2.110 482 E HA -0.147 4.204 4.350 0.003 0.000 0.193 482 E C 2.146 178.801 176.600 0.092 0.000 0.988 482 E CA 1.666 58.150 56.400 0.140 0.000 0.804 482 E CB -0.237 29.593 29.700 0.218 0.000 0.745 482 E HN 0.397 nan 8.360 nan 0.000 0.458 483 T N 0.152 114.751 114.554 0.074 0.000 3.035 483 T HA 0.034 4.386 4.350 0.003 0.000 0.259 483 T C 1.726 176.441 174.700 0.025 0.000 1.078 483 T CA 0.234 62.363 62.100 0.048 0.000 1.132 483 T CB -0.058 68.841 68.868 0.052 0.000 0.900 483 T HN 0.010 nan 8.240 nan 0.000 0.480 484 L N 0.460 121.697 121.223 0.023 0.000 2.023 484 L HA 0.265 4.607 4.340 0.003 0.000 0.205 484 L C 0.905 177.777 176.870 0.004 0.000 1.073 484 L CA 1.343 56.188 54.840 0.009 0.000 0.745 484 L CB -0.185 41.877 42.059 0.005 0.000 0.900 484 L HN 0.184 nan 8.230 nan 0.000 0.435 485 I N -1.223 119.351 120.570 0.007 0.000 3.276 485 I HA 0.055 4.227 4.170 0.003 0.000 0.306 485 I C 1.238 177.345 176.117 -0.017 0.000 1.060 485 I CA -0.173 61.127 61.300 -0.001 0.000 1.133 485 I CB 0.714 38.718 38.000 0.007 0.000 1.473 485 I HN 0.023 nan 8.210 nan 0.000 0.649 486 E N 0.648 120.832 120.200 -0.027 0.000 2.094 486 E HA -0.021 4.330 4.350 0.003 0.000 0.193 486 E C 0.663 177.203 176.600 -0.100 0.000 0.950 486 E CA 0.451 56.817 56.400 -0.056 0.000 0.842 486 E CB 0.027 29.704 29.700 -0.038 0.000 0.816 486 E HN 0.585 nan 8.360 nan 0.000 0.465 487 T N -0.646 113.876 114.554 -0.053 0.000 2.884 487 T HA 0.071 4.422 4.350 0.003 0.000 0.298 487 T C 0.670 175.374 174.700 0.007 0.000 0.998 487 T CA 0.139 62.215 62.100 -0.039 0.000 1.124 487 T CB 0.409 69.288 68.868 0.019 0.000 0.931 487 T HN 0.265 nan 8.240 nan 0.000 0.531 488 H N 2.016 121.114 119.070 0.046 0.000 2.326 488 H HA -0.016 4.543 4.556 0.004 0.000 0.301 488 H C 2.177 177.470 175.328 -0.059 0.000 1.081 488 H CA 1.745 57.804 56.048 0.017 0.000 1.334 488 H CB 0.292 30.113 29.762 0.098 0.000 1.385 488 H HN 0.805 nan 8.280 nan 0.000 0.504 489 E N 0.964 121.269 120.200 0.174 0.000 2.118 489 E HA -0.218 4.133 4.350 0.003 0.000 0.195 489 E C 2.322 178.995 176.600 0.121 0.000 0.992 489 E CA 0.792 57.276 56.400 0.140 0.000 0.804 489 E CB 0.089 29.946 29.700 0.262 0.000 0.741 489 E HN 0.289 nan 8.360 nan 0.000 0.458 490 R N -0.482 120.077 120.500 0.099 0.000 2.115 490 R HA -0.062 4.280 4.340 0.003 0.000 0.226 490 R C 2.268 178.588 176.300 0.034 0.000 1.100 490 R CA 1.176 57.321 56.100 0.076 0.000 0.980 490 R CB -0.304 30.030 30.300 0.057 0.000 0.875 490 R HN 0.233 nan 8.270 nan 0.000 0.445 491 G N 0.063 108.877 108.800 0.022 0.000 2.421 491 G HA2 -0.208 3.753 3.960 0.003 0.000 0.216 491 G HA3 -0.208 3.753 3.960 0.003 0.000 0.216 491 G C 1.351 176.226 174.900 -0.042 0.000 1.171 491 G CA 0.868 45.970 45.100 0.003 0.000 0.775 491 G HN 0.198 nan 8.290 nan 0.000 0.543 492 V N 0.816 120.674 119.914 -0.093 0.000 2.295 492 V HA -0.198 3.923 4.120 0.003 0.000 0.246 492 V C 3.021 179.018 176.094 -0.162 0.000 1.049 492 V CA 2.249 64.459 62.300 -0.150 0.000 1.024 492 V CB -0.585 31.091 31.823 -0.246 0.000 0.648 492 V HN 0.481 nan 8.190 nan 0.000 0.447 493 S N -0.365 115.275 115.700 -0.100 0.000 2.359 493 S HA -0.191 4.280 4.470 0.003 0.000 0.224 493 S C 1.921 176.447 174.600 -0.123 0.000 1.035 493 S CA 1.987 60.096 58.200 -0.152 0.000 1.018 493 S CB -0.381 62.859 63.200 0.066 0.000 0.876 493 S HN 0.510 nan 8.310 nan 0.000 0.448 494 I N 0.878 121.410 120.570 -0.062 0.000 2.252 494 I HA -0.137 4.034 4.170 0.003 0.000 0.245 494 I C 2.773 178.851 176.117 -0.064 0.000 1.102 494 I CA 1.356 62.626 61.300 -0.051 0.000 1.385 494 I CB -0.332 37.652 38.000 -0.026 0.000 1.064 494 I HN 0.312 nan 8.210 nan 0.000 0.414 495 R N 1.181 121.640 120.500 -0.069 0.000 2.096 495 R HA -0.164 4.178 4.340 0.003 0.000 0.235 495 R C 2.425 178.675 176.300 -0.083 0.000 1.127 495 R CA 1.415 57.478 56.100 -0.060 0.000 0.968 495 R CB -0.083 30.189 30.300 -0.046 0.000 0.861 495 R HN 0.254 nan 8.270 nan 0.000 0.440 496 R N -0.006 120.412 120.500 -0.136 0.000 2.081 496 R HA -0.143 4.199 4.340 0.003 0.000 0.235 496 R C 2.484 178.711 176.300 -0.122 0.000 1.131 496 R CA 2.007 58.009 56.100 -0.163 0.000 0.960 496 R CB -0.243 29.880 30.300 -0.295 0.000 0.856 496 R HN 0.421 nan 8.270 nan 0.000 0.436 497 Q N 0.497 120.231 119.800 -0.110 0.000 2.084 497 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 497 Q C 2.244 178.209 176.000 -0.058 0.000 0.978 497 Q CA 1.242 56.999 55.803 -0.077 0.000 0.844 497 Q CB -0.130 28.571 28.738 -0.061 0.000 0.898 497 Q HN 0.325 nan 8.270 nan 0.000 0.426 498 L N 0.145 121.337 121.223 -0.053 0.000 2.046 498 L HA -0.209 4.133 4.340 0.003 0.000 0.208 498 L C 2.331 179.178 176.870 -0.038 0.000 1.077 498 L CA 0.621 55.436 54.840 -0.041 0.000 0.747 498 L CB -0.407 41.629 42.059 -0.038 0.000 0.896 498 L HN 0.261 nan 8.230 nan 0.000 0.432 499 L N -0.828 120.370 121.223 -0.043 0.000 2.141 499 L HA -0.145 4.197 4.340 0.003 0.000 0.209 499 L C 2.528 179.376 176.870 -0.038 0.000 1.094 499 L CA 1.621 56.440 54.840 -0.036 0.000 0.763 499 L CB -0.485 41.550 42.059 -0.040 0.000 0.908 499 L HN 0.100 nan 8.230 nan 0.000 0.437 500 S N 0.368 116.040 115.700 -0.047 0.000 2.383 500 S HA -0.229 4.243 4.470 0.003 0.000 0.229 500 S C 1.696 176.276 174.600 -0.034 0.000 1.030 500 S CA 1.723 59.896 58.200 -0.045 0.000 1.002 500 S CB -0.429 62.739 63.200 -0.054 0.000 0.829 500 S HN 0.704 nan 8.310 nan 0.000 0.467 501 K N 1.345 121.726 120.400 -0.031 0.000 2.439 501 K HA 0.055 4.376 4.320 0.003 0.000 0.197 501 K C 1.183 177.771 176.600 -0.021 0.000 1.041 501 K CA 0.855 57.127 56.287 -0.025 0.000 0.970 501 K CB -0.126 32.359 32.500 -0.025 0.000 0.773 501 K HN 0.203 nan 8.250 nan 0.000 0.479 502 K N 0.919 121.306 120.400 -0.021 0.000 2.374 502 K HA 0.222 4.543 4.320 0.003 0.000 0.196 502 K C -0.011 176.580 176.600 -0.015 0.000 1.023 502 K CA -0.089 56.188 56.287 -0.017 0.000 1.103 502 K CB 0.256 32.747 32.500 -0.015 0.000 0.848 502 K HN 0.084 nan 8.250 nan 0.000 0.528 503 L N 1.238 122.451 121.223 -0.017 0.000 2.325 503 L HA 0.135 4.476 4.340 0.003 0.000 0.279 503 L C 1.615 178.477 176.870 -0.013 0.000 1.054 503 L CA -0.452 54.379 54.840 -0.015 0.000 0.804 503 L CB 1.630 43.678 42.059 -0.019 0.000 1.200 503 L HN 0.079 nan 8.230 nan 0.000 0.436 504 S N 0.122 115.816 115.700 -0.010 0.000 2.469 504 S HA -0.085 4.386 4.470 0.003 0.000 0.238 504 S C 0.695 175.289 174.600 -0.009 0.000 0.998 504 S CA 0.856 59.051 58.200 -0.008 0.000 0.957 504 S CB -0.026 63.170 63.200 -0.006 0.000 0.764 504 S HN 0.664 nan 8.310 nan 0.000 0.514 505 E N 0.959 121.152 120.200 -0.011 0.000 2.761 505 E HA 0.353 4.705 4.350 0.003 0.000 0.266 505 E C -2.518 174.070 176.600 -0.019 0.000 1.097 505 E CA -2.212 54.181 56.400 -0.012 0.000 0.773 505 E CB 1.612 31.308 29.700 -0.007 0.000 1.453 505 E HN 0.055 nan 8.360 nan 0.000 0.388 506 P HA -0.166 nan 4.420 nan 0.000 0.217 506 P C 0.968 178.244 177.300 -0.041 0.000 1.148 506 P CA 1.292 64.374 63.100 -0.030 0.000 0.834 506 P CB 0.309 31.993 31.700 -0.028 0.000 0.783 507 S N -2.083 113.592 115.700 -0.040 0.000 2.634 507 S HA 0.063 4.534 4.470 0.003 0.000 0.221 507 S C 1.647 176.209 174.600 -0.063 0.000 0.952 507 S CA 0.268 58.433 58.200 -0.058 0.000 0.930 507 S CB -1.076 62.089 63.200 -0.058 0.000 0.780 507 S HN 0.171 nan 8.310 nan 0.000 0.498 508 S N 2.180 117.855 115.700 -0.042 0.000 2.419 508 S HA 0.036 4.507 4.470 0.003 0.000 0.233 508 S C 1.516 176.095 174.600 -0.034 0.000 1.016 508 S CA 0.604 58.788 58.200 -0.026 0.000 0.974 508 S CB -0.823 62.369 63.200 -0.013 0.000 0.786 508 S HN 0.573 nan 8.310 nan 0.000 0.492 509 L N 1.137 122.324 121.223 -0.059 0.000 2.610 509 L HA 0.081 4.423 4.340 0.003 0.000 0.232 509 L C 2.781 179.594 176.870 -0.095 0.000 1.149 509 L CA 0.407 55.207 54.840 -0.068 0.000 0.872 509 L CB -0.551 41.453 42.059 -0.091 0.000 0.992 509 L HN 0.442 nan 8.230 nan 0.000 0.447 510 Q N 0.502 120.208 119.800 -0.156 0.000 2.156 510 Q HA -0.258 4.084 4.340 0.003 0.000 0.211 510 Q C 1.199 176.960 176.000 -0.400 0.000 0.995 510 Q CA 2.106 57.721 55.803 -0.313 0.000 0.877 510 Q CB -0.096 28.364 28.738 -0.464 0.000 0.920 510 Q HN 0.593 nan 8.270 nan 0.000 0.416 511 Y N -0.664 119.632 120.300 -0.006 0.000 2.493 511 Y HA 0.179 4.730 4.550 0.001 0.000 0.275 511 Y C -0.294 175.583 175.900 -0.038 0.000 1.183 511 Y CA -0.904 57.187 58.100 -0.015 0.000 1.258 511 Y CB 0.810 39.260 38.460 -0.016 0.000 1.108 511 Y HN 0.113 nan 8.280 nan 0.000 0.521 512 L N 2.986 124.241 121.223 0.054 0.000 2.259 512 L HA 0.472 4.814 4.340 0.003 0.000 0.288 512 L C -2.607 174.246 176.870 -0.030 0.000 1.051 512 L CA -2.475 52.356 54.840 -0.014 0.000 0.824 512 L CB 0.272 42.314 42.059 -0.029 0.000 1.206 512 L HN -0.167 nan 8.230 nan 0.000 0.429 513 P HA 0.146 nan 4.420 nan 0.000 0.271 513 P C -0.969 176.194 177.300 -0.228 0.000 1.233 513 P CA 0.448 63.360 63.100 -0.313 0.000 0.789 513 P CB 0.294 31.530 31.700 -0.773 0.000 0.951 514 Y N -2.904 117.305 120.300 -0.152 0.000 2.664 514 Y HA 0.305 4.856 4.550 0.002 0.000 0.312 514 Y C 0.219 176.388 175.900 0.447 0.000 0.914 514 Y CA -0.563 57.677 58.100 0.233 0.000 0.967 514 Y CB -0.185 38.372 38.460 0.162 0.000 1.431 514 Y HN -0.026 nan 8.280 nan 0.000 0.578 515 R N 3.128 123.380 120.500 -0.412 0.000 2.543 515 R HA 0.129 4.470 4.340 0.003 0.000 0.277 515 R C -0.756 175.600 176.300 0.093 0.000 1.074 515 R CA 0.520 56.458 56.100 -0.269 0.000 1.076 515 R CB -0.019 30.035 30.300 -0.410 0.000 0.993 515 R HN 0.256 nan 8.270 nan 0.000 0.459 516 D N 1.233 121.697 120.400 0.107 0.000 2.927 516 D HA -0.255 4.386 4.640 0.003 0.000 0.236 516 D C -1.292 175.081 176.300 0.122 0.000 1.163 516 D CA 1.285 55.349 54.000 0.105 0.000 0.801 516 D CB -0.937 39.896 40.800 0.056 0.000 0.975 516 D HN 0.426 nan 8.370 nan 0.000 0.413 517 Y N 0.614 120.877 120.300 -0.061 0.000 2.433 517 Y HA 0.280 4.833 4.550 0.004 0.000 0.337 517 Y C -0.363 175.349 175.900 -0.314 0.000 1.026 517 Y CA -1.257 56.645 58.100 -0.330 0.000 1.037 517 Y CB 1.180 39.251 38.460 -0.647 0.000 1.245 517 Y HN -0.006 nan 8.280 nan 0.000 0.443 518 N N 5.373 123.554 118.700 -0.864 0.000 2.498 518 N HA -0.042 4.700 4.740 0.003 0.000 0.277 518 N C -0.107 175.048 175.510 -0.590 0.000 1.208 518 N CA 0.602 53.326 53.050 -0.543 0.000 1.029 518 N CB -0.032 38.191 38.487 -0.441 0.000 1.403 518 N HN 0.832 nan 8.380 nan 0.000 0.500 519 Y N 0.768 120.992 120.300 -0.126 0.000 2.561 519 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 519 Y C 2.510 178.293 175.900 -0.195 0.000 1.141 519 Y CA 0.612 58.680 58.100 -0.053 0.000 1.303 519 Y CB 0.179 38.655 38.460 0.026 0.000 1.015 519 Y HN 0.553 nan 8.280 nan 0.000 0.547 520 S N 0.115 115.873 115.700 0.096 0.000 2.383 520 S HA -0.220 4.252 4.470 0.003 0.000 0.229 520 S C 1.769 176.388 174.600 0.032 0.000 1.030 520 S CA 1.298 59.586 58.200 0.146 0.000 1.002 520 S CB -0.840 62.479 63.200 0.197 0.000 0.829 520 S HN 0.527 nan 8.310 nan 0.000 0.467 521 L N 0.642 121.848 121.223 -0.029 0.000 2.313 521 L HA 0.071 4.413 4.340 0.003 0.000 0.214 521 L C 2.388 179.248 176.870 -0.017 0.000 1.119 521 L CA 0.325 55.143 54.840 -0.035 0.000 0.809 521 L CB -0.299 41.712 42.059 -0.081 0.000 0.933 521 L HN 0.256 nan 8.230 nan 0.000 0.449 522 V N -1.213 118.700 119.914 -0.003 0.000 2.341 522 V HA -0.058 4.064 4.120 0.003 0.000 0.240 522 V C 1.164 177.275 176.094 0.029 0.000 1.035 522 V CA 0.343 62.675 62.300 0.053 0.000 1.033 522 V CB -0.105 31.824 31.823 0.177 0.000 0.678 522 V HN 0.273 nan 8.190 nan 0.000 0.464 523 M N 1.338 120.919 119.600 -0.032 0.000 2.303 523 M HA 0.407 4.888 4.480 0.003 0.000 0.350 523 M C 0.956 177.253 176.300 -0.005 0.000 1.518 523 M CA 1.256 56.524 55.300 -0.053 0.000 1.070 523 M CB -0.125 32.357 32.600 -0.197 0.000 1.910 523 M HN 0.458 nan 8.290 nan 0.000 0.458 524 G N 2.772 111.583 108.800 0.018 0.000 2.175 524 G HA2 -0.141 3.821 3.960 0.003 0.000 0.244 524 G HA3 -0.141 3.821 3.960 0.003 0.000 0.244 524 G C 0.329 175.241 174.900 0.020 0.000 0.982 524 G CA 0.194 45.310 45.100 0.027 0.000 0.641 524 G HN 1.364 nan 8.290 nan 0.000 0.527 525 A N -2.184 120.646 122.820 0.017 0.000 1.704 525 A HA 0.509 4.831 4.320 0.003 0.000 0.211 525 A C 1.794 179.386 177.584 0.013 0.000 1.792 525 A CA 1.703 53.748 52.037 0.013 0.000 1.264 525 A CB -0.284 18.723 19.000 0.011 0.000 1.235 525 A HN 0.880 nan 8.150 nan 0.000 0.440 526 C N -0.978 118.335 119.300 0.022 0.000 3.097 526 C HA 0.581 5.043 4.460 0.003 0.000 0.335 526 C C 0.667 175.677 174.990 0.033 0.000 1.283 526 C CA -0.041 58.993 59.018 0.027 0.000 1.778 526 C CB -0.688 27.074 27.740 0.037 0.000 2.365 526 C HN 0.679 nan 8.230 nan 0.000 0.627 527 C N 0.582 119.905 119.300 0.038 0.000 3.307 527 C HA 0.590 5.051 4.460 0.003 0.000 0.333 527 C C -1.918 173.089 174.990 0.028 0.000 1.291 527 C CA -0.325 58.716 59.018 0.038 0.000 1.273 527 C CB 1.121 28.899 27.740 0.064 0.000 1.580 527 C HN 0.513 nan 8.230 nan 0.000 0.481 528 E N 1.573 121.780 120.200 0.011 0.000 2.299 528 E HA 0.545 4.897 4.350 0.003 0.000 0.265 528 E C -0.371 176.230 176.600 0.003 0.000 0.911 528 E CA -0.379 56.018 56.400 -0.006 0.000 0.789 528 E CB 0.770 30.437 29.700 -0.055 0.000 1.246 528 E HN 0.608 nan 8.360 nan 0.000 0.427 529 N N -0.486 118.223 118.700 0.015 0.000 2.725 529 N HA -0.148 4.593 4.740 0.003 0.000 0.251 529 N C -1.123 174.402 175.510 0.025 0.000 1.031 529 N CA 0.411 53.483 53.050 0.036 0.000 0.720 529 N CB -1.429 37.075 38.487 0.029 0.000 0.930 529 N HN 0.187 nan 8.380 nan 0.000 0.543 530 V N 1.155 121.084 119.914 0.025 0.000 2.529 530 V HA 0.034 4.155 4.120 0.003 0.000 0.292 530 V C 1.820 177.911 176.094 -0.004 0.000 1.028 530 V CA 0.512 62.834 62.300 0.037 0.000 1.074 530 V CB 0.414 32.279 31.823 0.071 0.000 0.958 530 V HN 0.435 nan 8.190 nan 0.000 0.481 531 I N 1.690 122.270 120.570 0.015 0.000 4.050 531 I HA 0.768 4.939 4.170 0.003 0.000 0.327 531 I C 0.638 176.757 176.117 0.004 0.000 1.473 531 I CA 0.235 61.513 61.300 -0.036 0.000 1.124 531 I CB 0.411 38.381 38.000 -0.050 0.000 1.129 531 I HN 0.747 nan 8.210 nan 0.000 0.428 532 G N 1.685 110.571 108.800 0.143 0.000 2.302 532 G HA2 0.133 4.094 3.960 0.003 0.000 0.264 532 G HA3 0.133 4.094 3.960 0.003 0.000 0.264 532 G C -1.753 173.286 174.900 0.232 0.000 1.335 532 G CA -0.276 44.971 45.100 0.246 0.000 0.982 532 G HN 0.506 nan 8.290 nan 0.000 0.473 533 Y N -2.502 117.794 120.300 -0.007 0.000 2.571 533 Y HA 0.859 5.409 4.550 0.000 0.000 0.341 533 Y C -0.558 175.297 175.900 -0.076 0.000 1.076 533 Y CA -1.794 56.219 58.100 -0.144 0.000 1.029 533 Y CB 1.954 40.139 38.460 -0.458 0.000 1.308 533 Y HN 0.803 nan 8.280 nan 0.000 0.461 534 M N 4.224 123.897 119.600 0.122 0.000 2.066 534 M HA 0.586 5.068 4.480 0.003 0.000 0.340 534 M C -2.971 173.407 176.300 0.131 0.000 1.053 534 M CA -2.793 52.547 55.300 0.066 0.000 0.983 534 M CB 0.844 33.469 32.600 0.041 0.000 1.520 534 M HN 0.489 nan 8.290 nan 0.000 0.428 535 P HA 0.310 nan 4.420 nan 0.000 0.281 535 P C -1.217 176.126 177.300 0.071 0.000 1.286 535 P CA -0.189 62.992 63.100 0.136 0.000 0.772 535 P CB 0.266 32.043 31.700 0.127 0.000 0.862 536 I N 5.441 126.048 120.570 0.062 0.000 2.339 536 I HA 0.276 4.447 4.170 0.003 0.000 0.290 536 I C -2.099 174.039 176.117 0.036 0.000 0.994 536 I CA -3.212 58.113 61.300 0.041 0.000 1.191 536 I CB 0.874 38.895 38.000 0.036 0.000 1.343 536 I HN 0.150 nan 8.210 nan 0.000 0.458 537 P HA 0.055 nan 4.420 nan 0.000 0.261 537 P C -0.459 176.855 177.300 0.023 0.000 1.183 537 P CA 0.102 63.217 63.100 0.024 0.000 0.761 537 P CB 0.492 32.202 31.700 0.017 0.000 0.785 538 V N 3.907 123.835 119.914 0.023 0.000 2.398 538 V HA 0.654 4.775 4.120 0.003 0.000 0.286 538 V C 0.833 176.939 176.094 0.019 0.000 1.026 538 V CA -0.139 62.174 62.300 0.021 0.000 0.868 538 V CB 1.501 33.337 31.823 0.022 0.000 0.982 538 V HN 0.757 nan 8.190 nan 0.000 0.443 539 G N 3.249 112.061 108.800 0.019 0.000 2.644 539 G HA2 0.717 4.678 3.960 0.003 0.000 0.307 539 G HA3 0.717 4.678 3.960 0.003 0.000 0.307 539 G C -1.349 173.563 174.900 0.020 0.000 1.250 539 G CA -0.637 44.474 45.100 0.018 0.000 0.996 539 G HN 0.539 nan 8.290 nan 0.000 0.489 540 V N -0.106 119.820 119.914 0.021 0.000 2.588 540 V HA 0.751 4.872 4.120 0.003 0.000 0.304 540 V C 0.042 176.152 176.094 0.026 0.000 1.042 540 V CA -0.737 61.578 62.300 0.025 0.000 0.877 540 V CB 1.430 33.268 31.823 0.026 0.000 0.996 540 V HN 1.163 nan 8.190 nan 0.000 0.425 541 A N 2.983 125.821 122.820 0.031 0.000 2.343 541 A HA 1.046 5.367 4.320 0.003 0.000 0.316 541 A C 0.136 177.746 177.584 0.042 0.000 1.104 541 A CA 0.134 52.190 52.037 0.032 0.000 0.768 541 A CB 1.578 20.595 19.000 0.028 0.000 1.213 541 A HN 1.786 nan 8.150 nan 0.000 0.456 542 G N 1.517 110.341 108.800 0.040 0.000 2.341 542 G HA2 0.474 4.435 3.960 0.003 0.000 0.293 542 G HA3 0.474 4.435 3.960 0.003 0.000 0.293 542 G C -3.415 171.505 174.900 0.034 0.000 1.298 542 G CA -0.350 44.779 45.100 0.048 0.000 0.868 542 G HN 0.722 nan 8.290 nan 0.000 0.540 543 P HA 0.493 nan 4.420 nan 0.000 0.277 543 P C -0.829 176.508 177.300 0.063 0.000 1.240 543 P CA -0.381 62.745 63.100 0.043 0.000 0.798 543 P CB 1.804 33.513 31.700 0.015 0.000 0.979 544 L N 3.766 125.055 121.223 0.111 0.000 2.262 544 L HA 0.291 4.633 4.340 0.003 0.000 0.288 544 L C -0.644 176.319 176.870 0.155 0.000 1.035 544 L CA -0.472 54.447 54.840 0.133 0.000 0.820 544 L CB -0.065 42.094 42.059 0.167 0.000 1.204 544 L HN 0.351 nan 8.230 nan 0.000 0.424 545 C N 6.376 125.733 119.300 0.095 0.000 2.289 545 C HA 0.544 5.006 4.460 0.003 0.000 0.340 545 C C -0.034 175.019 174.990 0.104 0.000 1.152 545 C CA -0.630 58.434 59.018 0.076 0.000 1.650 545 C CB -1.123 26.642 27.740 0.041 0.000 2.203 545 C HN 0.684 nan 8.230 nan 0.000 0.511 546 L N 4.149 125.472 121.223 0.165 0.000 2.438 546 L HA 0.477 4.819 4.340 0.003 0.000 0.270 546 L C -0.238 176.736 176.870 0.174 0.000 0.972 546 L CA 0.506 55.449 54.840 0.171 0.000 0.831 546 L CB 0.995 43.180 42.059 0.211 0.000 1.273 546 L HN 0.656 nan 8.230 nan 0.000 0.405 547 D N 3.984 124.448 120.400 0.107 0.000 2.708 547 D HA -0.239 4.403 4.640 0.003 0.000 0.236 547 D C 0.114 176.455 176.300 0.069 0.000 1.146 547 D CA 1.355 55.407 54.000 0.088 0.000 0.662 547 D CB -0.532 40.329 40.800 0.103 0.000 1.059 547 D HN 0.972 nan 8.370 nan 0.000 0.428 548 E N -2.073 118.156 120.200 0.047 0.000 2.791 548 E HA -0.273 4.079 4.350 0.003 0.000 0.271 548 E C 0.099 176.689 176.600 -0.017 0.000 1.044 548 E CA 1.149 57.559 56.400 0.016 0.000 0.814 548 E CB -0.626 29.081 29.700 0.013 0.000 1.400 548 E HN 0.526 nan 8.360 nan 0.000 0.423 549 K N -0.053 120.330 120.400 -0.029 0.000 2.433 549 K HA 0.571 4.892 4.320 0.003 0.000 0.252 549 K C -0.623 175.837 176.600 -0.234 0.000 1.015 549 K CA -0.812 55.367 56.287 -0.179 0.000 0.860 549 K CB 1.885 34.218 32.500 -0.278 0.000 1.359 549 K HN -0.053 nan 8.250 nan 0.000 0.452 550 E N 0.983 120.928 120.200 -0.426 0.000 2.234 550 E HA 0.384 4.735 4.350 0.003 0.000 0.266 550 E C -1.498 174.796 176.600 -0.510 0.000 0.877 550 E CA -0.528 55.695 56.400 -0.294 0.000 0.758 550 E CB 1.376 30.984 29.700 -0.153 0.000 1.170 550 E HN 0.242 nan 8.360 nan 0.000 0.415 551 F N 1.468 121.420 119.950 0.003 0.000 2.520 551 F HA 0.285 4.815 4.527 0.004 0.000 0.322 551 F C 0.155 175.957 175.800 0.003 0.000 1.103 551 F CA -0.993 57.008 58.000 0.003 0.000 0.926 551 F CB 1.784 40.787 39.000 0.004 0.000 1.154 551 F HN 0.119 nan 8.300 nan 0.000 0.453 552 Q N 3.312 123.223 119.800 0.186 0.000 2.400 552 Q HA 0.355 4.696 4.340 0.003 0.000 0.255 552 Q C -0.812 175.256 176.000 0.113 0.000 1.008 552 Q CA -0.502 55.366 55.803 0.108 0.000 0.841 552 Q CB 1.915 30.691 28.738 0.062 0.000 1.220 552 Q HN 0.393 nan 8.270 nan 0.000 0.474 553 V N 5.555 125.524 119.914 0.091 0.000 2.385 553 V HA 0.251 4.373 4.120 0.003 0.000 0.269 553 V C -1.883 174.235 176.094 0.039 0.000 1.043 553 V CA -1.568 60.768 62.300 0.059 0.000 0.906 553 V CB 0.843 32.690 31.823 0.040 0.000 0.995 553 V HN 0.518 nan 8.190 nan 0.000 0.467 554 P HA 0.364 nan 4.420 nan 0.000 0.281 554 P C -0.936 176.379 177.300 0.024 0.000 1.252 554 P CA -0.294 62.822 63.100 0.027 0.000 0.778 554 P CB 0.971 32.686 31.700 0.025 0.000 0.895 555 M N 2.676 122.289 119.600 0.022 0.000 2.106 555 M HA 0.427 4.909 4.480 0.003 0.000 0.288 555 M C -0.358 175.954 176.300 0.020 0.000 0.941 555 M CA -0.628 54.683 55.300 0.020 0.000 0.934 555 M CB 2.413 35.020 32.600 0.012 0.000 1.551 555 M HN 0.279 nan 8.290 nan 0.000 0.437 556 A N 2.613 125.448 122.820 0.025 0.000 2.310 556 A HA 0.696 5.018 4.320 0.003 0.000 0.300 556 A C -0.091 177.505 177.584 0.021 0.000 1.269 556 A CA -0.140 51.912 52.037 0.025 0.000 0.909 556 A CB 0.350 19.368 19.000 0.031 0.000 1.144 556 A HN 0.743 nan 8.150 nan 0.000 0.540 557 T N 0.180 114.745 114.554 0.017 0.000 2.853 557 T HA 0.529 4.880 4.350 0.003 0.000 0.311 557 T C 0.499 175.207 174.700 0.013 0.000 1.307 557 T CA 0.348 62.456 62.100 0.013 0.000 1.019 557 T CB 1.400 70.274 68.868 0.009 0.000 1.264 557 T HN 0.978 nan 8.240 nan 0.000 0.497 558 T N -0.600 113.960 114.554 0.011 0.000 3.132 558 T HA 0.375 4.727 4.350 0.003 0.000 0.274 558 T C 0.252 174.956 174.700 0.008 0.000 1.011 558 T CA -0.297 61.808 62.100 0.009 0.000 0.899 558 T CB -0.051 68.821 68.868 0.007 0.000 1.089 558 T HN 0.596 nan 8.240 nan 0.000 0.543 559 E N 1.409 121.615 120.200 0.010 0.000 2.115 559 E HA 0.524 4.876 4.350 0.003 0.000 0.282 559 E C 0.548 177.157 176.600 0.015 0.000 0.987 559 E CA -0.806 55.602 56.400 0.012 0.000 0.797 559 E CB 0.590 30.301 29.700 0.018 0.000 1.086 559 E HN 0.474 nan 8.360 nan 0.000 0.397 560 G N 2.435 111.242 108.800 0.010 0.000 2.491 560 G HA2 0.083 4.044 3.960 0.003 0.000 0.238 560 G HA3 0.083 4.044 3.960 0.003 0.000 0.238 560 G C 0.571 175.479 174.900 0.014 0.000 1.277 560 G CA 0.056 45.162 45.100 0.010 0.000 0.851 560 G HN 0.956 nan 8.290 nan 0.000 0.573 561 C N 0.605 119.914 119.300 0.015 0.000 5.688 561 C HA -0.204 4.257 4.460 0.003 0.000 0.291 561 C C 2.340 177.349 174.990 0.032 0.000 2.111 561 C CA 0.605 59.633 59.018 0.018 0.000 1.870 561 C CB -2.061 25.685 27.740 0.010 0.000 2.828 561 C HN 0.829 nan 8.230 nan 0.000 0.449 562 L N 1.757 123.005 121.223 0.041 0.000 1.970 562 L HA -0.087 4.255 4.340 0.003 0.000 0.212 562 L C 2.360 179.258 176.870 0.047 0.000 1.071 562 L CA 2.781 57.657 54.840 0.061 0.000 0.751 562 L CB -0.768 41.319 42.059 0.048 0.000 0.889 562 L HN 0.349 nan 8.230 nan 0.000 0.432 563 V N 0.155 120.087 119.914 0.030 0.000 2.343 563 V HA -0.293 3.829 4.120 0.003 0.000 0.247 563 V C 2.795 178.905 176.094 0.026 0.000 1.051 563 V CA 1.668 63.982 62.300 0.025 0.000 1.036 563 V CB -1.516 30.319 31.823 0.020 0.000 0.654 563 V HN 0.632 nan 8.190 nan 0.000 0.451 564 A N -0.588 122.246 122.820 0.024 0.000 1.877 564 A HA -0.242 4.079 4.320 0.003 0.000 0.216 564 A C 2.573 180.172 177.584 0.025 0.000 1.186 564 A CA 2.284 54.334 52.037 0.021 0.000 0.620 564 A CB -0.861 18.149 19.000 0.016 0.000 0.822 564 A HN 0.481 nan 8.150 nan 0.000 0.443 565 S N -0.969 114.751 115.700 0.033 0.000 2.356 565 S HA -0.150 4.322 4.470 0.003 0.000 0.223 565 S C 2.055 176.684 174.600 0.049 0.000 1.032 565 S CA 2.253 60.477 58.200 0.039 0.000 1.005 565 S CB -0.626 62.603 63.200 0.050 0.000 0.867 565 S HN 0.618 nan 8.310 nan 0.000 0.449 566 T N 1.788 116.375 114.554 0.056 0.000 2.788 566 T HA -0.059 4.293 4.350 0.003 0.000 0.268 566 T C 1.746 176.466 174.700 0.034 0.000 1.044 566 T CA 1.472 63.600 62.100 0.047 0.000 1.139 566 T CB -0.638 68.248 68.868 0.030 0.000 0.867 566 T HN 0.482 nan 8.240 nan 0.000 0.454 567 N N 1.118 119.836 118.700 0.030 0.000 2.120 567 N HA -0.078 4.664 4.740 0.003 0.000 0.188 567 N C 1.909 177.434 175.510 0.024 0.000 1.024 567 N CA 1.140 54.205 53.050 0.026 0.000 0.852 567 N CB -0.180 38.321 38.487 0.023 0.000 1.003 567 N HN 0.309 nan 8.380 nan 0.000 0.424 568 R N -0.513 120.001 120.500 0.023 0.000 2.096 568 R HA -0.056 4.286 4.340 0.003 0.000 0.235 568 R C 2.065 178.377 176.300 0.020 0.000 1.127 568 R CA 1.609 57.720 56.100 0.019 0.000 0.968 568 R CB -0.650 29.659 30.300 0.016 0.000 0.861 568 R HN 0.318 nan 8.270 nan 0.000 0.440 569 G N 0.048 108.863 108.800 0.025 0.000 2.402 569 G HA2 -0.260 3.701 3.960 0.003 0.000 0.216 569 G HA3 -0.260 3.701 3.960 0.003 0.000 0.216 569 G C 1.517 176.430 174.900 0.022 0.000 1.162 569 G CA 0.876 45.990 45.100 0.024 0.000 0.777 569 G HN 0.425 nan 8.290 nan 0.000 0.539 570 C N -0.107 119.209 119.300 0.026 0.000 2.425 570 C HA 0.046 4.507 4.460 0.003 0.000 0.277 570 C C 2.853 177.858 174.990 0.025 0.000 1.280 570 C CA 0.913 59.948 59.018 0.029 0.000 1.744 570 C CB -0.680 27.082 27.740 0.035 0.000 1.989 570 C HN 0.485 nan 8.230 nan 0.000 0.491 571 R N 1.810 122.323 120.500 0.022 0.000 2.083 571 R HA -0.077 4.265 4.340 0.003 0.000 0.237 571 R C 2.179 178.488 176.300 0.016 0.000 1.137 571 R CA 2.216 58.327 56.100 0.018 0.000 0.951 571 R CB -0.887 29.422 30.300 0.015 0.000 0.851 571 R HN 0.435 nan 8.270 nan 0.000 0.434 572 A N 0.154 122.983 122.820 0.015 0.000 1.972 572 A HA -0.104 4.218 4.320 0.003 0.000 0.219 572 A C 2.303 179.895 177.584 0.014 0.000 1.169 572 A CA 1.658 53.702 52.037 0.013 0.000 0.635 572 A CB -0.586 18.421 19.000 0.011 0.000 0.810 572 A HN 0.392 nan 8.150 nan 0.000 0.446 573 I N -0.661 119.919 120.570 0.015 0.000 2.286 573 I HA -0.142 4.029 4.170 0.003 0.000 0.245 573 I C 2.717 178.846 176.117 0.021 0.000 1.104 573 I CA 1.012 62.322 61.300 0.017 0.000 1.397 573 I CB -0.628 37.383 38.000 0.019 0.000 1.072 573 I HN 0.389 nan 8.210 nan 0.000 0.417 574 G N 1.184 109.997 108.800 0.022 0.000 2.421 574 G HA2 -0.189 3.772 3.960 0.003 0.000 0.216 574 G HA3 -0.189 3.772 3.960 0.003 0.000 0.216 574 G C 1.665 176.575 174.900 0.017 0.000 1.171 574 G CA 0.437 45.550 45.100 0.020 0.000 0.775 574 G HN 0.275 nan 8.290 nan 0.000 0.543 575 L N 0.906 122.138 121.223 0.015 0.000 2.456 575 L HA 0.076 4.418 4.340 0.003 0.000 0.224 575 L C 2.673 179.552 176.870 0.016 0.000 1.148 575 L CA 0.550 55.398 54.840 0.014 0.000 0.825 575 L CB -0.094 41.972 42.059 0.012 0.000 0.937 575 L HN 0.337 nan 8.230 nan 0.000 0.450 576 G N -1.477 107.334 108.800 0.018 0.000 3.088 576 G HA2 0.314 4.276 3.960 0.003 0.000 0.217 576 G HA3 0.314 4.276 3.960 0.003 0.000 0.217 576 G C 1.146 176.061 174.900 0.025 0.000 1.159 576 G CA 0.473 45.586 45.100 0.022 0.000 0.760 576 G HN 0.431 nan 8.290 nan 0.000 0.550 577 G N -1.439 107.375 108.800 0.022 0.000 2.148 577 G HA2 0.336 4.298 3.960 0.003 0.000 0.203 577 G HA3 0.336 4.298 3.960 0.003 0.000 0.203 577 G C 0.872 175.788 174.900 0.027 0.000 0.993 577 G CA 0.431 45.545 45.100 0.023 0.000 0.661 577 G HN 2.053 nan 8.290 nan 0.000 0.518 578 G N -1.153 107.664 108.800 0.028 0.000 2.756 578 G HA2 0.471 4.433 3.960 0.003 0.000 0.678 578 G HA3 0.471 4.433 3.960 0.003 0.000 0.678 578 G C 0.087 175.008 174.900 0.036 0.000 1.349 578 G CA 0.791 45.911 45.100 0.034 0.000 0.847 578 G HN 2.255 nan 8.290 nan 0.000 0.548 579 A N -0.338 122.507 122.820 0.042 0.000 2.356 579 A HA 0.954 5.276 4.320 0.003 0.000 0.323 579 A C 0.237 177.848 177.584 0.045 0.000 1.119 579 A CA 0.475 52.534 52.037 0.036 0.000 0.790 579 A CB 1.778 20.794 19.000 0.027 0.000 1.273 579 A HN 1.881 nan 8.150 nan 0.000 0.452 580 S N 0.367 116.091 115.700 0.041 0.000 2.513 580 S HA 0.782 5.254 4.470 0.003 0.000 0.299 580 S C -0.227 174.393 174.600 0.033 0.000 1.087 580 S CA -0.330 57.896 58.200 0.043 0.000 1.012 580 S CB 1.523 64.751 63.200 0.048 0.000 1.044 580 S HN 1.368 nan 8.310 nan 0.000 0.485 581 S N 2.588 118.306 115.700 0.030 0.000 2.595 581 S HA 0.822 5.293 4.470 0.003 0.000 0.281 581 S C -1.474 173.135 174.600 0.015 0.000 1.117 581 S CA -1.072 57.139 58.200 0.017 0.000 0.873 581 S CB 1.561 64.763 63.200 0.005 0.000 1.108 581 S HN 0.504 nan 8.310 nan 0.000 0.477 582 R N 0.918 121.422 120.500 0.007 0.000 2.651 582 R HA 0.522 4.863 4.340 0.003 0.000 0.278 582 R C -1.572 174.725 176.300 -0.005 0.000 1.010 582 R CA -0.721 55.381 56.100 0.004 0.000 0.896 582 R CB 1.886 32.189 30.300 0.005 0.000 1.211 582 R HN 0.629 nan 8.270 nan 0.000 0.456 583 V N 5.062 124.972 119.914 -0.005 0.000 2.385 583 V HA 0.189 4.310 4.120 0.003 0.000 0.269 583 V C 1.575 177.661 176.094 -0.013 0.000 1.043 583 V CA -0.101 62.193 62.300 -0.010 0.000 0.906 583 V CB 1.059 32.878 31.823 -0.007 0.000 0.995 583 V HN 0.626 nan 8.190 nan 0.000 0.467 584 L N 3.962 125.172 121.223 -0.022 0.000 2.249 584 L HA 0.482 4.823 4.340 0.003 0.000 0.207 584 L C 0.941 177.794 176.870 -0.028 0.000 1.090 584 L CA 0.914 55.737 54.840 -0.028 0.000 0.802 584 L CB -0.057 41.975 42.059 -0.044 0.000 0.947 584 L HN 0.740 nan 8.230 nan 0.000 0.453 585 A N -0.911 121.893 122.820 -0.026 0.000 2.612 585 A HA 0.602 4.924 4.320 0.003 0.000 0.293 585 A C -1.941 175.636 177.584 -0.011 0.000 1.075 585 A CA -0.429 51.596 52.037 -0.021 0.000 0.680 585 A CB 1.781 20.761 19.000 -0.034 0.000 1.279 585 A HN -0.039 nan 8.150 nan 0.000 0.411 586 D N -0.262 120.138 120.400 -0.000 0.000 2.763 586 D HA 0.575 5.217 4.640 0.003 0.000 0.235 586 D C -0.549 175.765 176.300 0.022 0.000 1.334 586 D CA 0.813 54.818 54.000 0.009 0.000 0.950 586 D CB 1.604 42.411 40.800 0.012 0.000 1.433 586 D HN 1.483 nan 8.370 nan 0.000 0.580 587 G N 2.505 111.321 108.800 0.026 0.000 1.984 587 G HA2 0.366 4.328 3.960 0.003 0.000 0.313 587 G HA3 0.366 4.328 3.960 0.003 0.000 0.313 587 G C -0.927 174.004 174.900 0.052 0.000 1.632 587 G CA -0.888 44.240 45.100 0.045 0.000 0.963 587 G HN 0.365 nan 8.290 nan 0.000 0.595 588 M N 2.489 122.132 119.600 0.072 0.000 2.241 588 M HA 0.739 5.220 4.480 0.003 0.000 0.335 588 M C 0.793 177.160 176.300 0.111 0.000 1.122 588 M CA -0.241 55.106 55.300 0.080 0.000 1.164 588 M CB 0.892 33.540 32.600 0.080 0.000 1.459 588 M HN 0.871 nan 8.290 nan 0.000 0.461 589 T N 1.719 116.339 114.554 0.110 0.000 2.887 589 T HA 0.867 5.219 4.350 0.003 0.000 0.292 589 T C -1.067 173.738 174.700 0.174 0.000 1.087 589 T CA -1.040 61.148 62.100 0.147 0.000 1.009 589 T CB 1.655 70.581 68.868 0.098 0.000 1.203 589 T HN 0.822 nan 8.240 nan 0.000 0.518 590 R N -0.281 120.367 120.500 0.248 0.000 2.522 590 R HA 0.614 4.956 4.340 0.003 0.000 0.283 590 R C -0.644 175.876 176.300 0.367 0.000 1.074 590 R CA -0.283 55.970 56.100 0.255 0.000 0.925 590 R CB 1.600 32.033 30.300 0.222 0.000 1.205 590 R HN 1.130 nan 8.270 nan 0.000 0.436 591 G N 5.469 114.470 108.800 0.335 0.000 3.678 591 G HA2 0.346 4.307 3.960 0.003 0.000 0.344 591 G HA3 0.346 4.307 3.960 0.003 0.000 0.344 591 G C -2.547 172.594 174.900 0.402 0.000 1.450 591 G CA -1.257 44.111 45.100 0.446 0.000 1.078 591 G HN 0.459 nan 8.290 nan 0.000 0.474 592 P HA 0.247 nan 4.420 nan 0.000 0.274 592 P C -0.340 177.055 177.300 0.159 0.000 1.246 592 P CA -0.307 62.937 63.100 0.240 0.000 0.795 592 P CB 2.431 34.265 31.700 0.223 0.000 1.006 593 V N 2.722 122.656 119.914 0.033 0.000 2.448 593 V HA 0.468 4.590 4.120 0.003 0.000 0.295 593 V C -0.246 175.743 176.094 -0.176 0.000 1.025 593 V CA -0.697 61.456 62.300 -0.246 0.000 0.859 593 V CB 1.402 33.027 31.823 -0.329 0.000 0.988 593 V HN 0.461 nan 8.190 nan 0.000 0.431 594 V N 4.794 124.574 119.914 -0.223 0.000 3.046 594 V HA 0.791 4.913 4.120 0.003 0.000 0.316 594 V C -0.565 175.430 176.094 -0.164 0.000 1.104 594 V CA -1.045 61.181 62.300 -0.122 0.000 1.006 594 V CB 2.189 33.982 31.823 -0.051 0.000 1.058 594 V HN 0.917 nan 8.190 nan 0.000 0.440 595 R N 1.951 122.393 120.500 -0.096 0.000 2.744 595 R HA 0.736 5.077 4.340 0.003 0.000 0.279 595 R C -1.692 174.572 176.300 -0.059 0.000 0.977 595 R CA -0.851 55.196 56.100 -0.088 0.000 0.906 595 R CB 2.144 32.406 30.300 -0.063 0.000 1.197 595 R HN 0.541 nan 8.270 nan 0.000 0.463 596 L N 2.064 123.248 121.223 -0.064 0.000 2.303 596 L HA 0.438 4.780 4.340 0.003 0.000 0.266 596 L C -1.663 175.188 176.870 -0.031 0.000 1.011 596 L CA -2.497 52.313 54.840 -0.050 0.000 0.818 596 L CB 1.682 43.695 42.059 -0.077 0.000 1.326 596 L HN 0.326 nan 8.230 nan 0.000 0.435 597 P HA -0.045 nan 4.420 nan 0.000 0.216 597 P C -0.076 177.218 177.300 -0.011 0.000 1.150 597 P CA 1.319 64.413 63.100 -0.010 0.000 0.837 597 P CB 0.339 32.037 31.700 -0.003 0.000 0.786 598 R N -2.715 117.776 120.500 -0.015 0.000 2.808 598 R HA 0.536 4.877 4.340 0.003 0.000 0.272 598 R C 0.786 177.073 176.300 -0.021 0.000 0.995 598 R CA -0.525 55.567 56.100 -0.013 0.000 0.917 598 R CB 0.704 31.000 30.300 -0.006 0.000 1.217 598 R HN -0.170 nan 8.270 nan 0.000 0.471 599 A N 0.375 123.185 122.820 -0.016 0.000 2.019 599 A HA -0.126 4.195 4.320 0.003 0.000 0.219 599 A C 1.758 179.330 177.584 -0.020 0.000 1.164 599 A CA 1.574 53.599 52.037 -0.019 0.000 0.644 599 A CB -0.584 18.410 19.000 -0.010 0.000 0.805 599 A HN 0.715 nan 8.150 nan 0.000 0.449 600 C N -0.272 119.021 119.300 -0.012 0.000 2.435 600 C HA -0.053 4.408 4.460 0.003 0.000 0.279 600 C C 2.198 177.182 174.990 -0.010 0.000 1.321 600 C CA 0.889 59.904 59.018 -0.006 0.000 1.752 600 C CB -0.958 26.784 27.740 0.004 0.000 1.959 600 C HN 0.604 nan 8.230 nan 0.000 0.500 601 D N 1.186 121.574 120.400 -0.019 0.000 2.137 601 D HA -0.074 4.568 4.640 0.003 0.000 0.202 601 D C 2.312 178.554 176.300 -0.097 0.000 0.970 601 D CA 1.766 55.747 54.000 -0.032 0.000 0.837 601 D CB -0.625 40.163 40.800 -0.021 0.000 0.981 601 D HN 0.595 nan 8.370 nan 0.000 0.475 602 S N 1.158 116.801 115.700 -0.096 0.000 2.399 602 S HA -0.068 4.404 4.470 0.003 0.000 0.231 602 S C 2.194 176.727 174.600 -0.112 0.000 1.022 602 S CA 1.097 59.219 58.200 -0.130 0.000 0.983 602 S CB -0.329 62.811 63.200 -0.101 0.000 0.803 602 S HN 0.240 nan 8.310 nan 0.000 0.480 603 A N 1.699 124.479 122.820 -0.066 0.000 1.930 603 A HA -0.068 4.253 4.320 0.003 0.000 0.217 603 A C 2.187 179.753 177.584 -0.030 0.000 1.175 603 A CA 1.501 53.513 52.037 -0.041 0.000 0.627 603 A CB -0.739 18.250 19.000 -0.019 0.000 0.815 603 A HN 0.681 nan 8.150 nan 0.000 0.443 604 E N -0.153 120.029 120.200 -0.030 0.000 2.106 604 E HA -0.112 4.239 4.350 0.003 0.000 0.192 604 E C 1.803 178.395 176.600 -0.014 0.000 0.984 604 E CA 1.324 57.739 56.400 0.024 0.000 0.806 604 E CB -0.063 29.677 29.700 0.068 0.000 0.750 604 E HN 0.348 nan 8.360 nan 0.000 0.458 605 V N 1.475 121.234 119.914 -0.258 0.000 2.427 605 V HA -0.232 3.889 4.120 0.003 0.000 0.248 605 V C 2.472 178.515 176.094 -0.084 0.000 1.051 605 V CA 2.010 64.033 62.300 -0.461 0.000 1.048 605 V CB -0.547 30.829 31.823 -0.746 0.000 0.666 605 V HN 0.251 nan 8.190 nan 0.000 0.456 606 K N 0.650 121.005 120.400 -0.074 0.000 2.032 606 K HA -0.196 4.125 4.320 0.003 0.000 0.209 606 K C 2.208 178.815 176.600 0.012 0.000 1.048 606 K CA 1.692 57.957 56.287 -0.036 0.000 0.927 606 K CB -0.372 32.094 32.500 -0.057 0.000 0.712 606 K HN 0.413 nan 8.250 nan 0.000 0.441 607 A N 0.370 123.214 122.820 0.040 0.000 1.902 607 A HA -0.191 4.131 4.320 0.003 0.000 0.217 607 A C 1.932 179.582 177.584 0.110 0.000 1.181 607 A CA 1.443 53.514 52.037 0.057 0.000 0.623 607 A CB -1.069 17.973 19.000 0.070 0.000 0.818 607 A HN 0.723 nan 8.150 nan 0.000 0.443 608 W N 0.633 121.942 121.300 0.014 0.000 2.355 608 W HA -0.144 4.517 4.660 0.002 0.000 0.309 608 W C 1.684 178.226 176.519 0.038 0.000 1.206 608 W CA 1.919 59.307 57.345 0.071 0.000 1.284 608 W CB -0.303 29.288 29.460 0.218 0.000 1.145 608 W HN 0.245 nan 8.180 nan 0.000 0.502 609 L N 0.392 121.750 121.223 0.225 0.000 2.353 609 L HA -0.159 4.182 4.340 0.003 0.000 0.220 609 L C 1.956 178.788 176.870 -0.063 0.000 1.133 609 L CA 1.304 56.188 54.840 0.073 0.000 0.798 609 L CB -0.645 41.490 42.059 0.126 0.000 0.922 609 L HN 0.065 nan 8.230 nan 0.000 0.445 610 E N -0.719 119.431 120.200 -0.084 0.000 2.442 610 E HA -0.024 4.328 4.350 0.003 0.000 0.195 610 E C 0.936 177.444 176.600 -0.153 0.000 1.030 610 E CA 0.326 56.650 56.400 -0.126 0.000 0.869 610 E CB 0.242 29.884 29.700 -0.096 0.000 0.857 610 E HN 0.483 nan 8.360 nan 0.000 0.505 611 T N -1.449 112.993 114.554 -0.186 0.000 2.849 611 T HA 0.091 4.443 4.350 0.003 0.000 0.284 611 T C 1.498 176.086 174.700 -0.187 0.000 1.004 611 T CA -0.125 61.862 62.100 -0.190 0.000 1.021 611 T CB 1.694 70.424 68.868 -0.231 0.000 1.013 611 T HN -0.016 nan 8.240 nan 0.000 0.527 612 S N 0.033 115.655 115.700 -0.131 0.000 2.383 612 S HA -0.153 4.318 4.470 0.003 0.000 0.227 612 S C 1.865 176.411 174.600 -0.091 0.000 1.026 612 S CA 1.001 59.162 58.200 -0.065 0.000 0.981 612 S CB -0.736 62.438 63.200 -0.043 0.000 0.818 612 S HN 0.924 nan 8.310 nan 0.000 0.472 613 E N 2.154 122.247 120.200 -0.178 0.000 2.017 613 E HA -0.038 4.313 4.350 0.003 0.000 0.193 613 E C 2.255 178.605 176.600 -0.415 0.000 0.997 613 E CA 1.383 57.654 56.400 -0.214 0.000 0.804 613 E CB -1.192 28.408 29.700 -0.167 0.000 0.757 613 E HN 0.521 nan 8.360 nan 0.000 0.448 614 G N -0.111 108.167 108.800 -0.869 0.000 2.442 614 G HA2 -0.297 3.664 3.960 0.003 0.000 0.219 614 G HA3 -0.297 3.664 3.960 0.003 0.000 0.219 614 G C 1.410 175.875 174.900 -0.726 0.000 1.141 614 G CA 0.810 44.898 45.100 -1.687 0.000 0.763 614 G HN 0.383 nan 8.290 nan 0.000 0.554 615 F N 2.426 122.081 119.950 -0.492 0.000 2.102 615 F HA 0.102 4.630 4.527 0.002 0.000 0.298 615 F C 2.799 178.514 175.800 -0.141 0.000 1.105 615 F CA 1.183 59.037 58.000 -0.243 0.000 1.239 615 F CB -0.513 38.373 39.000 -0.192 0.000 0.991 615 F HN 0.225 nan 8.300 nan 0.000 0.474 616 A N -0.160 122.543 122.820 -0.195 0.000 1.908 616 A HA -0.160 4.161 4.320 0.003 0.000 0.218 616 A C 2.310 179.791 177.584 -0.172 0.000 1.181 616 A CA 2.143 54.059 52.037 -0.201 0.000 0.627 616 A CB -1.423 17.535 19.000 -0.069 0.000 0.818 616 A HN 0.288 nan 8.150 nan 0.000 0.445 617 V N 0.357 120.194 119.914 -0.129 0.000 2.358 617 V HA -0.212 3.910 4.120 0.003 0.000 0.246 617 V C 2.397 178.509 176.094 0.031 0.000 1.047 617 V CA 1.617 63.912 62.300 -0.008 0.000 1.035 617 V CB -0.608 31.238 31.823 0.040 0.000 0.658 617 V HN 0.509 nan 8.190 nan 0.000 0.452 618 I N 0.210 120.771 120.570 -0.015 0.000 2.286 618 I HA -0.171 4.001 4.170 0.003 0.000 0.245 618 I C 2.421 178.537 176.117 -0.001 0.000 1.104 618 I CA 1.594 62.943 61.300 0.082 0.000 1.397 618 I CB -1.123 36.961 38.000 0.139 0.000 1.072 618 I HN 0.369 nan 8.210 nan 0.000 0.417 619 K N 1.202 121.426 120.400 -0.295 0.000 2.063 619 K HA -0.247 4.074 4.320 0.003 0.000 0.208 619 K C 2.118 178.690 176.600 -0.046 0.000 1.048 619 K CA 1.766 57.865 56.287 -0.313 0.000 0.928 619 K CB -0.085 32.006 32.500 -0.682 0.000 0.713 619 K HN 0.276 nan 8.250 nan 0.000 0.442 620 E N -0.111 120.062 120.200 -0.045 0.000 2.051 620 E HA -0.212 4.139 4.350 0.003 0.000 0.192 620 E C 1.803 178.443 176.600 0.067 0.000 0.991 620 E CA 1.192 57.602 56.400 0.018 0.000 0.799 620 E CB -0.169 29.541 29.700 0.017 0.000 0.748 620 E HN 0.449 nan 8.360 nan 0.000 0.449 621 A N 0.409 123.286 122.820 0.096 0.000 1.930 621 A HA -0.153 4.169 4.320 0.003 0.000 0.217 621 A C 1.974 179.623 177.584 0.108 0.000 1.175 621 A CA 1.134 53.233 52.037 0.104 0.000 0.627 621 A CB -0.794 18.287 19.000 0.135 0.000 0.815 621 A HN 0.489 nan 8.150 nan 0.000 0.443 622 F N 1.101 121.057 119.950 0.011 0.000 2.084 622 F HA -0.145 4.382 4.527 0.001 0.000 0.296 622 F C 1.504 177.304 175.800 0.001 0.000 1.111 622 F CA 2.011 60.013 58.000 0.004 0.000 1.224 622 F CB -0.085 38.942 39.000 0.045 0.000 0.991 622 F HN 0.218 nan 8.300 nan 0.000 0.471 623 D N -0.470 120.092 120.400 0.271 0.000 2.350 623 D HA -0.109 4.533 4.640 0.003 0.000 0.216 623 D C 2.196 178.516 176.300 0.033 0.000 0.968 623 D CA 1.206 55.300 54.000 0.156 0.000 0.894 623 D CB -0.391 40.486 40.800 0.129 0.000 0.909 623 D HN 0.337 nan 8.370 nan 0.000 0.520 624 S N -1.012 114.693 115.700 0.007 0.000 2.575 624 S HA -0.020 4.452 4.470 0.003 0.000 0.215 624 S C 1.693 176.261 174.600 -0.053 0.000 0.966 624 S CA 0.625 58.815 58.200 -0.018 0.000 0.911 624 S CB -0.218 62.981 63.200 -0.001 0.000 0.780 624 S HN 0.253 nan 8.310 nan 0.000 0.514 625 T N -2.201 112.292 114.554 -0.101 0.000 3.051 625 T HA 0.328 4.679 4.350 0.003 0.000 0.255 625 T C 0.648 175.287 174.700 -0.101 0.000 1.085 625 T CA 0.399 62.423 62.100 -0.127 0.000 1.109 625 T CB 0.028 68.760 68.868 -0.226 0.000 0.921 625 T HN 0.326 nan 8.240 nan 0.000 0.488 626 S N -0.593 115.055 115.700 -0.087 0.000 2.596 626 S HA 0.474 4.946 4.470 0.003 0.000 0.270 626 S C 0.415 174.976 174.600 -0.067 0.000 1.155 626 S CA -0.832 57.338 58.200 -0.050 0.000 0.827 626 S CB 1.853 65.047 63.200 -0.010 0.000 1.130 626 S HN 0.276 nan 8.310 nan 0.000 0.467 627 R N 0.497 120.924 120.500 -0.122 0.000 2.148 627 R HA 0.079 4.421 4.340 0.003 0.000 0.227 627 R C 0.508 176.511 176.300 -0.495 0.000 1.103 627 R CA 1.750 57.645 56.100 -0.341 0.000 0.983 627 R CB -0.252 29.748 30.300 -0.501 0.000 0.874 627 R HN 0.673 nan 8.270 nan 0.000 0.451 628 F N 0.108 120.071 119.950 0.021 0.000 2.678 628 F HA 0.393 4.922 4.527 0.003 0.000 0.305 628 F C 0.646 176.493 175.800 0.078 0.000 1.090 628 F CA -0.384 57.641 58.000 0.042 0.000 1.272 628 F CB 0.586 39.607 39.000 0.034 0.000 1.060 628 F HN -0.031 nan 8.300 nan 0.000 0.576 629 A N 1.756 124.688 122.820 0.187 0.000 2.475 629 A HA 0.414 4.735 4.320 0.003 0.000 0.293 629 A C 0.229 177.985 177.584 0.287 0.000 1.252 629 A CA -0.127 52.058 52.037 0.247 0.000 0.920 629 A CB -0.233 18.802 19.000 0.057 0.000 1.125 629 A HN 0.131 nan 8.150 nan 0.000 0.528 630 R N 3.107 123.788 120.500 0.302 0.000 2.547 630 R HA 0.201 4.543 4.340 0.003 0.000 0.280 630 R C -1.054 175.334 176.300 0.147 0.000 1.630 630 R CA -0.850 55.368 56.100 0.197 0.000 1.470 630 R CB 0.424 30.811 30.300 0.145 0.000 1.178 630 R HN 0.648 nan 8.270 nan 0.000 0.591 631 L N 2.469 123.735 121.223 0.071 0.000 2.559 631 L HA -0.050 4.292 4.340 0.003 0.000 0.274 631 L C 0.549 177.451 176.870 0.054 0.000 1.205 631 L CA 1.158 55.908 54.840 -0.151 0.000 0.907 631 L CB 0.409 42.215 42.059 -0.423 0.000 1.153 631 L HN 0.472 nan 8.230 nan 0.000 0.490 632 Q N 3.648 123.496 119.800 0.081 0.000 2.994 632 Q HA 0.351 4.693 4.340 0.003 0.000 0.189 632 Q C -0.492 175.607 176.000 0.164 0.000 1.108 632 Q CA -0.942 54.944 55.803 0.138 0.000 0.683 632 Q CB 0.205 28.980 28.738 0.061 0.000 3.959 632 Q HN 0.611 nan 8.270 nan 0.000 0.357 633 K N 0.407 120.815 120.400 0.012 0.000 2.580 633 K HA 0.008 4.329 4.320 0.003 0.000 0.278 633 K C -0.864 175.714 176.600 -0.036 0.000 0.960 633 K CA 0.183 56.414 56.287 -0.092 0.000 0.988 633 K CB 0.200 32.659 32.500 -0.068 0.000 0.887 633 K HN 0.274 nan 8.250 nan 0.000 0.509 634 L N 2.852 124.013 121.223 -0.103 0.000 2.417 634 L HA 0.219 4.560 4.340 0.003 0.000 0.259 634 L C -1.195 175.629 176.870 -0.078 0.000 1.023 634 L CA -0.473 54.313 54.840 -0.091 0.000 0.901 634 L CB 0.577 42.613 42.059 -0.038 0.000 1.227 634 L HN 0.796 nan 8.230 nan 0.000 0.454 635 H N 2.042 121.066 119.070 -0.077 0.000 2.646 635 H HA 0.619 5.177 4.556 0.003 0.000 0.325 635 H C -0.236 175.132 175.328 0.067 0.000 1.075 635 H CA 0.461 56.507 56.048 -0.003 0.000 1.421 635 H CB 0.789 30.567 29.762 0.025 0.000 1.461 635 H HN 0.653 nan 8.280 nan 0.000 0.525 636 T N 1.508 115.888 114.554 -0.290 0.000 2.900 636 T HA 0.661 5.013 4.350 0.003 0.000 0.295 636 T C -0.687 173.929 174.700 -0.139 0.000 1.044 636 T CA -1.050 60.979 62.100 -0.118 0.000 0.995 636 T CB 1.711 70.500 68.868 -0.132 0.000 1.072 636 T HN 0.467 nan 8.240 nan 0.000 0.473 637 S N 1.167 116.824 115.700 -0.071 0.000 2.540 637 S HA 0.635 5.106 4.470 0.003 0.000 0.275 637 S C -0.895 173.699 174.600 -0.010 0.000 1.123 637 S CA -0.792 57.383 58.200 -0.043 0.000 0.907 637 S CB 0.982 64.168 63.200 -0.023 0.000 1.081 637 S HN 0.745 nan 8.310 nan 0.000 0.476 638 I N 2.194 122.770 120.570 0.010 0.000 2.460 638 I HA 0.663 4.834 4.170 0.003 0.000 0.298 638 I C -0.105 176.051 176.117 0.064 0.000 0.989 638 I CA -0.673 60.644 61.300 0.028 0.000 1.173 638 I CB 1.758 39.752 38.000 -0.010 0.000 1.338 638 I HN 0.728 nan 8.210 nan 0.000 0.456 639 A N 4.941 127.821 122.820 0.100 0.000 2.943 639 A HA 0.671 4.993 4.320 0.003 0.000 0.327 639 A C 0.348 177.968 177.584 0.060 0.000 1.141 639 A CA 0.124 52.222 52.037 0.102 0.000 0.773 639 A CB 0.286 19.406 19.000 0.199 0.000 1.143 639 A HN 1.089 nan 8.150 nan 0.000 0.463 640 G N 2.707 111.524 108.800 0.028 0.000 2.561 640 G HA2 -0.373 3.588 3.960 0.003 0.000 0.289 640 G HA3 -0.373 3.588 3.960 0.003 0.000 0.289 640 G C 1.076 175.971 174.900 -0.007 0.000 1.169 640 G CA 0.787 45.894 45.100 0.011 0.000 0.980 640 G HN 1.580 nan 8.290 nan 0.000 0.550 641 R N 1.300 121.791 120.500 -0.015 0.000 2.313 641 R HA 0.185 4.527 4.340 0.003 0.000 0.199 641 R C 0.232 176.492 176.300 -0.067 0.000 0.958 641 R CA 0.603 56.682 56.100 -0.036 0.000 1.047 641 R CB -0.239 30.044 30.300 -0.028 0.000 0.955 641 R HN 0.358 nan 8.270 nan 0.000 0.481 642 N N 1.252 119.911 118.700 -0.068 0.000 2.524 642 N HA 0.255 4.997 4.740 0.003 0.000 0.283 642 N C -1.417 173.970 175.510 -0.205 0.000 1.142 642 N CA -0.477 52.474 53.050 -0.166 0.000 0.984 642 N CB 1.567 39.968 38.487 -0.143 0.000 1.155 642 N HN 0.092 nan 8.380 nan 0.000 0.467 643 L N 2.608 123.620 121.223 -0.352 0.000 2.406 643 L HA 0.446 4.788 4.340 0.003 0.000 0.272 643 L C -1.857 174.750 176.870 -0.438 0.000 0.980 643 L CA -0.631 54.044 54.840 -0.276 0.000 0.831 643 L CB 0.741 42.692 42.059 -0.181 0.000 1.253 643 L HN 0.449 nan 8.230 nan 0.000 0.406 644 Y N 5.691 125.856 120.300 -0.225 0.000 2.331 644 Y HA 0.639 5.190 4.550 0.002 0.000 0.338 644 Y C -0.085 175.683 175.900 -0.220 0.000 0.992 644 Y CA -0.501 57.412 58.100 -0.313 0.000 1.121 644 Y CB 1.420 39.405 38.460 -0.791 0.000 1.184 644 Y HN 0.385 nan 8.280 nan 0.000 0.469 645 I N 4.166 124.798 120.570 0.104 0.000 2.389 645 I HA 0.414 4.585 4.170 0.003 0.000 0.288 645 I C -0.303 175.951 176.117 0.228 0.000 0.999 645 I CA -0.843 60.503 61.300 0.076 0.000 1.129 645 I CB 1.722 39.694 38.000 -0.047 0.000 1.288 645 I HN 0.470 nan 8.210 nan 0.000 0.444 646 R N 6.094 126.745 120.500 0.252 0.000 2.204 646 R HA 0.455 4.797 4.340 0.003 0.000 0.341 646 R C -1.346 174.990 176.300 0.060 0.000 1.035 646 R CA -0.494 55.772 56.100 0.276 0.000 0.887 646 R CB 0.548 31.005 30.300 0.262 0.000 1.114 646 R HN 0.350 nan 8.270 nan 0.000 0.473 647 F N 2.370 122.406 119.950 0.144 0.000 2.396 647 F HA 0.256 4.784 4.527 0.001 0.000 0.343 647 F C 0.549 176.367 175.800 0.031 0.000 1.104 647 F CA 0.007 58.034 58.000 0.045 0.000 1.161 647 F CB 1.471 40.519 39.000 0.080 0.000 1.146 647 F HN 0.374 nan 8.300 nan 0.000 0.522 648 Q N 2.469 122.339 119.800 0.116 0.000 2.285 648 Q HA 0.599 4.941 4.340 0.003 0.000 0.269 648 Q C -1.380 174.655 176.000 0.059 0.000 1.030 648 Q CA -0.487 55.372 55.803 0.093 0.000 0.788 648 Q CB 2.058 30.829 28.738 0.054 0.000 1.266 648 Q HN 0.715 nan 8.270 nan 0.000 0.438 649 S N 2.677 118.450 115.700 0.122 0.000 2.550 649 S HA 0.577 5.049 4.470 0.003 0.000 0.270 649 S C -1.179 173.513 174.600 0.153 0.000 1.145 649 S CA -0.712 57.578 58.200 0.151 0.000 0.852 649 S CB 1.395 64.773 63.200 0.298 0.000 1.119 649 S HN 0.722 nan 8.310 nan 0.000 0.465 650 R N 0.837 121.423 120.500 0.144 0.000 2.649 650 R HA 0.489 4.831 4.340 0.003 0.000 0.270 650 R C 0.100 176.485 176.300 0.142 0.000 1.105 650 R CA 0.262 56.432 56.100 0.117 0.000 1.193 650 R CB 0.634 31.000 30.300 0.109 0.000 1.120 650 R HN 0.758 nan 8.270 nan 0.000 0.561 651 S N -0.958 114.782 115.700 0.068 0.000 2.828 651 S HA 0.262 4.734 4.470 0.003 0.000 0.240 651 S C 0.608 175.052 174.600 -0.260 0.000 0.912 651 S CA -0.305 57.904 58.200 0.015 0.000 1.100 651 S CB 0.693 63.899 63.200 0.009 0.000 1.271 651 S HN 1.094 nan 8.310 nan 0.000 0.476 652 G N 3.011 111.620 108.800 -0.319 0.000 2.611 652 G HA2 -0.327 3.635 3.960 0.003 0.000 0.301 652 G HA3 -0.327 3.635 3.960 0.003 0.000 0.301 652 G C 0.098 174.779 174.900 -0.365 0.000 1.233 652 G CA 0.813 45.515 45.100 -0.663 0.000 0.993 652 G HN 0.480 nan 8.290 nan 0.000 0.553 653 D N 1.965 122.130 120.400 -0.392 0.000 2.349 653 D HA 0.426 5.068 4.640 0.003 0.000 0.214 653 D C 1.276 177.466 176.300 -0.183 0.000 1.063 653 D CA 0.809 54.679 54.000 -0.216 0.000 0.847 653 D CB 0.253 40.953 40.800 -0.166 0.000 0.933 653 D HN 0.736 nan 8.370 nan 0.000 0.513 654 A N 1.039 123.731 122.820 -0.214 0.000 2.302 654 A HA 0.224 4.546 4.320 0.003 0.000 0.285 654 A C 1.307 178.832 177.584 -0.099 0.000 1.105 654 A CA -0.414 51.537 52.037 -0.142 0.000 0.816 654 A CB 1.123 20.043 19.000 -0.135 0.000 1.067 654 A HN -0.013 nan 8.150 nan 0.000 0.489 655 M N 1.597 121.151 119.600 -0.077 0.000 2.149 655 M HA -0.055 4.427 4.480 0.003 0.000 0.261 655 M C 1.360 177.647 176.300 -0.022 0.000 1.064 655 M CA 2.585 57.853 55.300 -0.053 0.000 1.102 655 M CB -0.927 31.639 32.600 -0.057 0.000 1.369 655 M HN 1.737 nan 8.290 nan 0.000 0.408 656 G N -0.138 108.650 108.800 -0.020 0.000 2.157 656 G HA2 -0.317 3.644 3.960 0.003 0.000 0.239 656 G HA3 -0.317 3.644 3.960 0.003 0.000 0.239 656 G C 0.647 175.566 174.900 0.031 0.000 0.982 656 G CA 0.816 45.922 45.100 0.010 0.000 0.650 656 G HN 0.470 nan 8.290 nan 0.000 0.527 657 M N 1.019 120.633 119.600 0.023 0.000 2.065 657 M HA 0.020 4.502 4.480 0.003 0.000 0.259 657 M C 2.319 178.633 176.300 0.024 0.000 1.069 657 M CA 2.678 57.998 55.300 0.033 0.000 1.110 657 M CB -0.486 32.130 32.600 0.027 0.000 1.328 657 M HN 0.298 nan 8.290 nan 0.000 0.405 658 N N -0.282 118.423 118.700 0.008 0.000 2.084 658 N HA -0.198 4.544 4.740 0.003 0.000 0.190 658 N C 1.808 177.308 175.510 -0.017 0.000 1.030 658 N CA 1.865 54.913 53.050 -0.004 0.000 0.849 658 N CB -0.636 37.847 38.487 -0.007 0.000 1.012 658 N HN 0.510 nan 8.380 nan 0.000 0.423 659 M N 0.563 120.159 119.600 -0.006 0.000 2.080 659 M HA -0.139 4.342 4.480 0.003 0.000 0.260 659 M C 1.382 177.648 176.300 -0.057 0.000 1.068 659 M CA 1.505 56.794 55.300 -0.019 0.000 1.109 659 M CB 0.012 32.630 32.600 0.029 0.000 1.342 659 M HN -0.042 nan 8.290 nan 0.000 0.405 660 I N 0.098 120.680 120.570 0.021 0.000 2.361 660 I HA -0.190 3.981 4.170 0.003 0.000 0.251 660 I C 2.411 178.523 176.117 -0.008 0.000 1.133 660 I CA 1.118 62.471 61.300 0.088 0.000 1.413 660 I CB -1.790 36.330 38.000 0.200 0.000 1.073 660 I HN 0.316 nan 8.210 nan 0.000 0.424 661 S N 0.836 116.522 115.700 -0.023 0.000 2.368 661 S HA -0.143 4.329 4.470 0.003 0.000 0.224 661 S C 1.964 176.492 174.600 -0.120 0.000 1.029 661 S CA 1.144 59.317 58.200 -0.046 0.000 0.988 661 S CB -0.073 63.117 63.200 -0.017 0.000 0.838 661 S HN 0.448 nan 8.310 nan 0.000 0.462 662 K N 0.733 121.047 120.400 -0.143 0.000 2.026 662 K HA -0.051 4.271 4.320 0.003 0.000 0.208 662 K C 2.410 178.824 176.600 -0.309 0.000 1.048 662 K CA 1.194 57.375 56.287 -0.178 0.000 0.929 662 K CB -0.601 31.811 32.500 -0.146 0.000 0.713 662 K HN 0.411 nan 8.250 nan 0.000 0.439 663 G N 0.609 109.085 108.800 -0.541 0.000 2.440 663 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 663 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 663 G C 1.489 175.953 174.900 -0.727 0.000 1.154 663 G CA 1.379 45.820 45.100 -1.099 0.000 0.767 663 G HN 0.224 nan 8.290 nan 0.000 0.552 664 T N 0.755 115.043 114.554 -0.443 0.000 2.708 664 T HA -0.084 4.268 4.350 0.003 0.000 0.266 664 T C 2.181 176.705 174.700 -0.293 0.000 1.037 664 T CA 1.576 63.390 62.100 -0.476 0.000 1.146 664 T CB -0.197 68.436 68.868 -0.391 0.000 0.865 664 T HN 0.467 nan 8.240 nan 0.000 0.435 665 E N 0.685 120.772 120.200 -0.188 0.000 2.085 665 E HA -0.133 4.219 4.350 0.003 0.000 0.194 665 E C 2.388 178.946 176.600 -0.070 0.000 0.994 665 E CA 1.053 57.391 56.400 -0.103 0.000 0.801 665 E CB -0.031 29.617 29.700 -0.087 0.000 0.743 665 E HN 0.401 nan 8.360 nan 0.000 0.453 666 K N 0.094 120.439 120.400 -0.093 0.000 2.062 666 K HA -0.048 4.274 4.320 0.003 0.000 0.205 666 K C 2.182 178.806 176.600 0.039 0.000 1.051 666 K CA 0.833 57.100 56.287 -0.034 0.000 0.941 666 K CB -0.065 32.400 32.500 -0.059 0.000 0.719 666 K HN 0.039 nan 8.250 nan 0.000 0.440 667 A N 1.482 124.335 122.820 0.055 0.000 1.940 667 A HA -0.152 4.169 4.320 0.003 0.000 0.219 667 A C 2.054 179.773 177.584 0.227 0.000 1.176 667 A CA 1.313 53.470 52.037 0.200 0.000 0.631 667 A CB -0.615 18.579 19.000 0.324 0.000 0.814 667 A HN 0.176 nan 8.150 nan 0.000 0.446 668 L N -0.912 120.399 121.223 0.147 0.000 2.217 668 L HA -0.107 4.234 4.340 0.003 0.000 0.211 668 L C 2.791 179.766 176.870 0.176 0.000 1.107 668 L CA 1.127 56.076 54.840 0.182 0.000 0.783 668 L CB -0.384 41.747 42.059 0.119 0.000 0.919 668 L HN 0.336 nan 8.230 nan 0.000 0.442 669 S N -0.091 115.682 115.700 0.121 0.000 2.355 669 S HA -0.195 4.277 4.470 0.003 0.000 0.222 669 S C 1.973 176.687 174.600 0.190 0.000 1.031 669 S CA 1.367 59.635 58.200 0.113 0.000 0.993 669 S CB -0.041 63.192 63.200 0.054 0.000 0.859 669 S HN 0.191 nan 8.310 nan 0.000 0.453 670 K N 1.293 121.813 120.400 0.200 0.000 2.097 670 K HA 0.001 4.322 4.320 0.003 0.000 0.206 670 K C 1.872 178.680 176.600 0.348 0.000 1.049 670 K CA 0.874 57.320 56.287 0.264 0.000 0.933 670 K CB -0.584 32.071 32.500 0.257 0.000 0.717 670 K HN 0.241 nan 8.250 nan 0.000 0.442 671 L N 0.034 121.446 121.223 0.314 0.000 2.141 671 L HA -0.095 4.247 4.340 0.003 0.000 0.209 671 L C 2.019 179.073 176.870 0.305 0.000 1.094 671 L CA 1.952 56.972 54.840 0.301 0.000 0.763 671 L CB -0.648 41.589 42.059 0.297 0.000 0.908 671 L HN 0.423 nan 8.230 nan 0.000 0.437 672 H N -0.633 118.545 119.070 0.180 0.000 2.457 672 H HA -0.096 4.462 4.556 0.003 0.000 0.294 672 H C 2.010 177.381 175.328 0.073 0.000 1.064 672 H CA 1.804 57.927 56.048 0.126 0.000 1.330 672 H CB 0.219 30.030 29.762 0.082 0.000 1.395 672 H HN 0.512 nan 8.280 nan 0.000 0.541 673 E N -0.722 119.568 120.200 0.150 0.000 2.150 673 E HA -0.174 4.178 4.350 0.003 0.000 0.193 673 E C 1.150 177.600 176.600 -0.249 0.000 0.985 673 E CA 1.001 57.383 56.400 -0.029 0.000 0.814 673 E CB 0.028 29.714 29.700 -0.024 0.000 0.752 673 E HN 0.646 nan 8.360 nan 0.000 0.466 674 Y N -1.172 118.938 120.300 -0.317 0.000 2.490 674 Y HA 0.058 4.610 4.550 0.002 0.000 0.285 674 Y C 0.421 175.683 175.900 -1.064 0.000 1.117 674 Y CA 0.436 58.105 58.100 -0.718 0.000 1.262 674 Y CB 0.508 38.346 38.460 -1.038 0.000 1.043 674 Y HN -0.096 nan 8.280 nan 0.000 0.553 675 F N 0.652 120.479 119.950 -0.206 0.000 2.710 675 F HA 0.342 4.871 4.527 0.003 0.000 0.345 675 F C -1.892 173.683 175.800 -0.375 0.000 1.362 675 F CA -2.448 55.405 58.000 -0.245 0.000 1.175 675 F CB 0.986 39.857 39.000 -0.215 0.000 1.561 675 F HN -0.184 nan 8.300 nan 0.000 0.593 676 P HA -0.208 nan 4.420 nan 0.000 0.218 676 P C 0.561 177.675 177.300 -0.310 0.000 1.146 676 P CA 1.545 64.342 63.100 -0.505 0.000 0.813 676 P CB 0.264 31.818 31.700 -0.244 0.000 0.778 677 E N -0.753 119.372 120.200 -0.125 0.000 2.482 677 E HA 0.025 4.377 4.350 0.003 0.000 0.196 677 E C 1.347 177.945 176.600 -0.004 0.000 1.047 677 E CA -0.021 56.358 56.400 -0.034 0.000 0.869 677 E CB -0.811 28.885 29.700 -0.007 0.000 0.836 677 E HN 0.324 nan 8.360 nan 0.000 0.520 678 M N 2.032 121.623 119.600 -0.016 0.000 2.217 678 M HA 0.020 4.501 4.480 0.003 0.000 0.352 678 M C -0.404 175.976 176.300 0.135 0.000 1.376 678 M CA 0.036 55.361 55.300 0.042 0.000 1.107 678 M CB 0.735 33.365 32.600 0.050 0.000 1.723 678 M HN 0.022 nan 8.290 nan 0.000 0.461 679 Q N 5.804 125.649 119.800 0.075 0.000 2.307 679 Q HA 0.412 4.754 4.340 0.003 0.000 0.262 679 Q C -1.500 174.527 176.000 0.044 0.000 0.961 679 Q CA -0.539 55.307 55.803 0.070 0.000 0.882 679 Q CB 1.069 29.827 28.738 0.032 0.000 1.264 679 Q HN 0.846 nan 8.270 nan 0.000 0.446 680 I N 5.826 126.425 120.570 0.048 0.000 2.294 680 I HA -0.019 4.153 4.170 0.003 0.000 0.295 680 I C 0.786 176.909 176.117 0.010 0.000 1.098 680 I CA -0.275 61.042 61.300 0.029 0.000 1.277 680 I CB 0.776 38.794 38.000 0.029 0.000 1.434 680 I HN 0.727 nan 8.210 nan 0.000 0.498 681 L N 6.786 128.007 121.223 -0.004 0.000 2.109 681 L HA 0.257 4.598 4.340 0.003 0.000 0.207 681 L C 0.810 177.688 176.870 0.013 0.000 1.086 681 L CA 1.097 55.936 54.840 -0.002 0.000 0.760 681 L CB -0.124 41.923 42.059 -0.020 0.000 0.910 681 L HN 0.694 nan 8.230 nan 0.000 0.437 682 A N -2.580 120.253 122.820 0.022 0.000 2.547 682 A HA 0.374 4.696 4.320 0.003 0.000 0.298 682 A C 0.265 177.884 177.584 0.058 0.000 1.062 682 A CA 0.107 52.169 52.037 0.041 0.000 0.748 682 A CB 0.221 19.254 19.000 0.055 0.000 1.288 682 A HN -0.161 nan 8.150 nan 0.000 0.396 683 V N 1.449 121.395 119.914 0.053 0.000 2.867 683 V HA 0.049 4.171 4.120 0.003 0.000 0.260 683 V C 0.921 177.076 176.094 0.101 0.000 1.099 683 V CA 2.646 64.983 62.300 0.061 0.000 1.122 683 V CB 0.107 31.948 31.823 0.030 0.000 0.708 683 V HN 1.323 nan 8.190 nan 0.000 0.490 684 S N -0.683 115.081 115.700 0.107 0.000 2.756 684 S HA 0.620 5.092 4.470 0.003 0.000 0.303 684 S C 0.386 175.082 174.600 0.160 0.000 1.135 684 S CA -0.005 58.280 58.200 0.141 0.000 1.066 684 S CB 1.245 64.513 63.200 0.113 0.000 1.008 684 S HN 0.434 nan 8.310 nan 0.000 0.482 685 G N 3.019 111.958 108.800 0.232 0.000 3.707 685 G HA2 0.225 4.186 3.960 0.003 0.000 0.286 685 G HA3 0.225 4.186 3.960 0.003 0.000 0.286 685 G C 0.399 175.479 174.900 0.300 0.000 1.112 685 G CA -0.583 44.693 45.100 0.294 0.000 0.861 685 G HN 0.814 nan 8.290 nan 0.000 0.534 686 N N -1.574 117.259 118.700 0.221 0.000 2.800 686 N HA -0.233 4.508 4.740 0.003 0.000 0.250 686 N C 0.272 175.906 175.510 0.208 0.000 1.078 686 N CA 0.775 53.926 53.050 0.169 0.000 0.804 686 N CB -1.613 36.944 38.487 0.118 0.000 1.135 686 N HN 0.535 nan 8.380 nan 0.000 0.565 687 Y N -0.561 119.804 120.300 0.109 0.000 2.485 687 Y HA 0.269 4.819 4.550 0.001 0.000 0.260 687 Y C 1.673 177.635 175.900 0.102 0.000 1.173 687 Y CA -0.084 58.068 58.100 0.086 0.000 1.252 687 Y CB 0.052 38.607 38.460 0.159 0.000 1.123 687 Y HN 0.344 nan 8.280 nan 0.000 0.524 688 C N -0.700 118.684 119.300 0.140 0.000 2.442 688 C HA -0.053 4.408 4.460 0.003 0.000 0.279 688 C C 1.145 176.125 174.990 -0.017 0.000 1.237 688 C CA 1.095 60.163 59.018 0.083 0.000 1.722 688 C CB -1.162 26.646 27.740 0.113 0.000 2.056 688 C HN 0.333 nan 8.230 nan 0.000 0.469 689 T N 0.752 115.297 114.554 -0.016 0.000 2.824 689 T HA 0.388 4.739 4.350 0.003 0.000 0.280 689 T C -1.058 173.666 174.700 0.040 0.000 0.995 689 T CA 0.059 62.175 62.100 0.026 0.000 1.009 689 T CB 1.445 70.317 68.868 0.008 0.000 0.955 689 T HN 0.298 nan 8.240 nan 0.000 0.452 690 D N 2.042 122.476 120.400 0.057 0.000 2.280 690 D HA 0.311 4.953 4.640 0.003 0.000 0.236 690 D C 0.079 176.407 176.300 0.046 0.000 1.082 690 D CA -0.449 53.584 54.000 0.054 0.000 0.834 690 D CB 0.437 41.275 40.800 0.063 0.000 1.100 690 D HN 0.493 nan 8.370 nan 0.000 0.486 691 K N 0.841 121.266 120.400 0.042 0.000 3.209 691 K HA -0.246 4.075 4.320 0.003 0.000 0.289 691 K C -0.572 176.042 176.600 0.023 0.000 1.191 691 K CA 0.784 57.091 56.287 0.034 0.000 0.851 691 K CB -0.957 31.565 32.500 0.036 0.000 1.242 691 K HN 0.326 nan 8.250 nan 0.000 0.480 692 K N 0.097 120.510 120.400 0.022 0.000 2.469 692 K HA 0.358 4.679 4.320 0.003 0.000 0.254 692 K C -2.697 173.906 176.600 0.006 0.000 0.939 692 K CA -2.042 54.252 56.287 0.013 0.000 0.812 692 K CB 1.638 34.150 32.500 0.019 0.000 1.301 692 K HN -0.223 nan 8.250 nan 0.000 0.433 693 P HA 0.270 nan 4.420 nan 0.000 0.271 693 P C -1.399 175.896 177.300 -0.010 0.000 1.216 693 P CA -0.382 62.707 63.100 -0.018 0.000 0.771 693 P CB 1.132 32.808 31.700 -0.040 0.000 0.864 694 A N 2.137 124.957 122.820 -0.001 0.000 2.540 694 A HA 0.554 4.875 4.320 0.003 0.000 0.297 694 A C 0.830 178.432 177.584 0.031 0.000 1.056 694 A CA -0.126 51.913 52.037 0.004 0.000 0.700 694 A CB 1.098 20.095 19.000 -0.006 0.000 1.280 694 A HN 0.395 nan 8.150 nan 0.000 0.398 695 A N 1.724 124.564 122.820 0.033 0.000 2.019 695 A HA -0.051 4.271 4.320 0.003 0.000 0.219 695 A C 1.755 179.393 177.584 0.091 0.000 1.164 695 A CA 1.806 53.898 52.037 0.093 0.000 0.644 695 A CB -0.575 18.469 19.000 0.073 0.000 0.805 695 A HN 1.305 nan 8.150 nan 0.000 0.449 696 I N -0.200 120.363 120.570 -0.011 0.000 2.361 696 I HA -0.254 3.918 4.170 0.003 0.000 0.251 696 I C 1.683 177.754 176.117 -0.077 0.000 1.133 696 I CA 1.512 62.748 61.300 -0.107 0.000 1.413 696 I CB -0.133 37.701 38.000 -0.277 0.000 1.073 696 I HN 0.277 nan 8.210 nan 0.000 0.424 697 N N 0.229 118.926 118.700 -0.005 0.000 2.300 697 N HA -0.213 4.529 4.740 0.003 0.000 0.179 697 N C 1.457 177.024 175.510 0.094 0.000 1.016 697 N CA 1.195 54.259 53.050 0.024 0.000 0.876 697 N CB -0.537 37.979 38.487 0.049 0.000 0.979 697 N HN 0.620 nan 8.380 nan 0.000 0.432 698 W N 1.514 122.785 121.300 -0.048 0.000 2.409 698 W HA 0.020 4.682 4.660 0.004 0.000 0.299 698 W C 1.342 177.838 176.519 -0.038 0.000 1.203 698 W CA 0.686 58.015 57.345 -0.026 0.000 1.298 698 W CB -0.031 29.428 29.460 -0.001 0.000 1.127 698 W HN -0.042 nan 8.180 nan 0.000 0.528 699 I N 0.333 120.881 120.570 -0.036 0.000 2.585 699 I HA -0.153 4.019 4.170 0.003 0.000 0.254 699 I C 1.700 177.709 176.117 -0.181 0.000 1.129 699 I CA 1.224 62.432 61.300 -0.155 0.000 1.455 699 I CB -0.299 37.678 38.000 -0.040 0.000 1.111 699 I HN -0.133 nan 8.210 nan 0.000 0.433 700 E N 0.444 120.551 120.200 -0.156 0.000 2.489 700 E HA 0.263 4.615 4.350 0.003 0.000 0.204 700 E C 0.635 177.157 176.600 -0.131 0.000 1.006 700 E CA 0.226 56.529 56.400 -0.163 0.000 0.936 700 E CB 0.755 30.325 29.700 -0.216 0.000 1.002 700 E HN 0.415 nan 8.360 nan 0.000 0.488 701 G N 2.013 110.744 108.800 -0.114 0.000 2.787 701 G HA2 -0.263 3.698 3.960 0.003 0.000 0.685 701 G HA3 -0.263 3.698 3.960 0.003 0.000 0.685 701 G C -0.621 174.252 174.900 -0.045 0.000 1.437 701 G CA -0.266 44.787 45.100 -0.078 0.000 0.872 701 G HN 0.167 nan 8.290 nan 0.000 0.566 702 R N 0.411 120.902 120.500 -0.015 0.000 2.560 702 R HA 0.563 4.905 4.340 0.003 0.000 0.267 702 R C 0.899 177.211 176.300 0.021 0.000 1.150 702 R CA 0.731 56.834 56.100 0.006 0.000 0.997 702 R CB 0.965 31.275 30.300 0.016 0.000 1.250 702 R HN 2.842 nan 8.270 nan 0.000 0.433 703 G N 3.463 112.278 108.800 0.025 0.000 2.523 703 G HA2 -0.317 3.645 3.960 0.003 0.000 0.271 703 G HA3 -0.317 3.645 3.960 0.003 0.000 0.271 703 G C -0.999 173.909 174.900 0.014 0.000 1.146 703 G CA 0.132 45.247 45.100 0.026 0.000 0.961 703 G HN 0.497 nan 8.290 nan 0.000 0.549 704 K N 0.824 121.232 120.400 0.013 0.000 2.235 704 K HA 0.622 4.944 4.320 0.003 0.000 0.266 704 K C -0.561 176.036 176.600 -0.004 0.000 0.980 704 K CA -0.180 56.108 56.287 0.002 0.000 0.849 704 K CB 1.717 34.217 32.500 0.000 0.000 1.098 704 K HN 0.392 nan 8.250 nan 0.000 0.445 705 S N 1.996 117.684 115.700 -0.020 0.000 2.475 705 S HA 0.418 4.890 4.470 0.003 0.000 0.281 705 S C -0.458 174.122 174.600 -0.032 0.000 1.198 705 S CA -0.797 57.380 58.200 -0.038 0.000 1.063 705 S CB 0.848 64.009 63.200 -0.065 0.000 0.972 705 S HN 0.258 nan 8.310 nan 0.000 0.486 706 V N 3.286 123.183 119.914 -0.029 0.000 2.962 706 V HA 0.707 4.829 4.120 0.003 0.000 0.313 706 V C -0.527 175.553 176.094 -0.022 0.000 1.099 706 V CA -0.762 61.525 62.300 -0.022 0.000 0.971 706 V CB 2.132 33.947 31.823 -0.014 0.000 1.028 706 V HN 0.582 nan 8.190 nan 0.000 0.430 707 V N 2.500 122.404 119.914 -0.016 0.000 2.841 707 V HA 0.782 4.903 4.120 0.003 0.000 0.310 707 V C -1.130 174.962 176.094 -0.003 0.000 1.090 707 V CA -0.195 62.099 62.300 -0.010 0.000 0.930 707 V CB 1.898 33.716 31.823 -0.008 0.000 1.014 707 V HN 1.125 nan 8.190 nan 0.000 0.425 708 C N 5.588 124.884 119.300 -0.006 0.000 2.898 708 C HA 0.929 5.390 4.460 0.003 0.000 0.304 708 C C -0.894 174.080 174.990 -0.026 0.000 1.237 708 C CA -0.043 58.970 59.018 -0.009 0.000 1.529 708 C CB 1.555 29.285 27.740 -0.016 0.000 2.021 708 C HN 1.111 nan 8.230 nan 0.000 0.474 709 E N 2.829 123.016 120.200 -0.022 0.000 2.430 709 E HA 0.828 5.180 4.350 0.003 0.000 0.279 709 E C -1.363 175.209 176.600 -0.046 0.000 1.003 709 E CA -0.709 55.649 56.400 -0.070 0.000 0.801 709 E CB 1.915 31.642 29.700 0.044 0.000 1.313 709 E HN 1.173 nan 8.360 nan 0.000 0.459 710 A N 0.639 123.395 122.820 -0.107 0.000 2.586 710 A HA 0.576 4.898 4.320 0.003 0.000 0.291 710 A C -1.742 175.833 177.584 -0.014 0.000 1.062 710 A CA -0.620 51.401 52.037 -0.027 0.000 0.666 710 A CB 1.709 20.691 19.000 -0.030 0.000 1.281 710 A HN 0.402 nan 8.150 nan 0.000 0.421 711 V N 1.938 121.885 119.914 0.055 0.000 2.531 711 V HA 0.496 4.617 4.120 0.003 0.000 0.301 711 V C -0.919 175.203 176.094 0.047 0.000 1.034 711 V CA -0.491 61.861 62.300 0.086 0.000 0.865 711 V CB 1.592 33.496 31.823 0.134 0.000 0.995 711 V HN 0.655 nan 8.190 nan 0.000 0.424 712 I N 5.724 126.316 120.570 0.037 0.000 2.330 712 I HA 0.428 4.599 4.170 0.003 0.000 0.289 712 I C -2.519 173.616 176.117 0.030 0.000 1.001 712 I CA -2.841 58.474 61.300 0.025 0.000 1.193 712 I CB 1.404 39.412 38.000 0.013 0.000 1.345 712 I HN 0.340 nan 8.210 nan 0.000 0.461 713 P HA 0.085 nan 4.420 nan 0.000 0.266 713 P C 0.805 178.117 177.300 0.020 0.000 1.195 713 P CA 0.092 63.206 63.100 0.024 0.000 0.768 713 P CB 0.921 32.633 31.700 0.020 0.000 0.838 714 A N 4.635 127.467 122.820 0.020 0.000 1.940 714 A HA -0.304 4.017 4.320 0.003 0.000 0.221 714 A C 2.085 179.677 177.584 0.013 0.000 1.190 714 A CA 2.016 54.062 52.037 0.016 0.000 0.647 714 A CB -1.165 17.844 19.000 0.015 0.000 0.821 714 A HN 0.599 nan 8.150 nan 0.000 0.457 715 K N -0.512 119.895 120.400 0.012 0.000 2.026 715 K HA -0.105 4.217 4.320 0.003 0.000 0.208 715 K C 1.813 178.418 176.600 0.010 0.000 1.048 715 K CA 1.748 58.041 56.287 0.010 0.000 0.929 715 K CB -0.284 32.222 32.500 0.010 0.000 0.713 715 K HN 0.275 nan 8.250 nan 0.000 0.439 716 V N 0.895 120.815 119.914 0.011 0.000 2.515 716 V HA -0.180 3.941 4.120 0.003 0.000 0.250 716 V C 2.284 178.384 176.094 0.010 0.000 1.058 716 V CA 1.194 63.500 62.300 0.011 0.000 1.064 716 V CB 0.089 31.919 31.823 0.012 0.000 0.675 716 V HN 0.154 nan 8.190 nan 0.000 0.461 717 V N -0.093 119.827 119.914 0.010 0.000 2.427 717 V HA -0.208 3.914 4.120 0.003 0.000 0.248 717 V C 2.532 178.630 176.094 0.007 0.000 1.051 717 V CA 1.891 64.196 62.300 0.009 0.000 1.048 717 V CB -0.715 31.115 31.823 0.011 0.000 0.666 717 V HN 0.484 nan 8.190 nan 0.000 0.456 718 R N -0.170 120.334 120.500 0.007 0.000 2.075 718 R HA -0.067 4.274 4.340 0.003 0.000 0.226 718 R C 2.271 178.574 176.300 0.005 0.000 1.114 718 R CA 1.397 57.501 56.100 0.006 0.000 0.972 718 R CB -0.161 30.142 30.300 0.006 0.000 0.869 718 R HN 0.579 nan 8.270 nan 0.000 0.437 719 E N -0.107 120.097 120.200 0.006 0.000 2.170 719 E HA -0.057 4.295 4.350 0.003 0.000 0.191 719 E C 1.815 178.418 176.600 0.005 0.000 0.981 719 E CA 0.834 57.237 56.400 0.005 0.000 0.830 719 E CB 0.408 30.111 29.700 0.005 0.000 0.775 719 E HN 0.078 nan 8.360 nan 0.000 0.470 720 V N 0.672 120.589 119.914 0.006 0.000 2.581 720 V HA -0.043 4.078 4.120 0.003 0.000 0.240 720 V C 1.895 177.992 176.094 0.005 0.000 1.054 720 V CA 0.799 63.103 62.300 0.006 0.000 1.076 720 V CB -0.051 31.777 31.823 0.008 0.000 0.748 720 V HN 0.191 nan 8.190 nan 0.000 0.474 721 L N -0.272 120.953 121.223 0.004 0.000 2.558 721 L HA 0.205 4.546 4.340 0.003 0.000 0.225 721 L C 0.725 177.595 176.870 0.000 0.000 1.128 721 L CA 0.058 54.899 54.840 0.002 0.000 0.868 721 L CB -0.187 41.873 42.059 0.002 0.000 1.006 721 L HN 0.231 nan 8.230 nan 0.000 0.454 722 K N 0.769 121.170 120.400 0.001 0.000 3.071 722 K HA -0.185 4.137 4.320 0.003 0.000 0.265 722 K C 0.164 176.763 176.600 -0.001 0.000 1.060 722 K CA 1.017 57.304 56.287 -0.000 0.000 0.767 722 K CB -2.206 30.293 32.500 -0.002 0.000 1.241 722 K HN 0.489 nan 8.250 nan 0.000 0.486 723 T N -1.743 112.811 114.554 0.001 0.000 2.648 723 T HA 0.526 4.878 4.350 0.003 0.000 0.304 723 T C -1.075 173.627 174.700 0.004 0.000 1.312 723 T CA 0.230 62.331 62.100 0.001 0.000 1.023 723 T CB 1.650 70.517 68.868 -0.001 0.000 1.612 723 T HN 0.237 nan 8.240 nan 0.000 0.487 724 T N -0.916 113.640 114.554 0.004 0.000 2.950 724 T HA 0.483 4.835 4.350 0.003 0.000 0.288 724 T C 1.151 175.857 174.700 0.010 0.000 1.035 724 T CA -0.255 61.849 62.100 0.007 0.000 1.028 724 T CB 1.032 69.905 68.868 0.007 0.000 1.109 724 T HN 0.470 nan 8.240 nan 0.000 0.514 725 T N 0.304 114.867 114.554 0.014 0.000 2.746 725 T HA -0.096 4.255 4.350 0.003 0.000 0.267 725 T C 1.715 176.426 174.700 0.018 0.000 1.039 725 T CA 1.801 63.912 62.100 0.018 0.000 1.142 725 T CB -0.416 68.466 68.868 0.025 0.000 0.866 725 T HN 0.864 nan 8.240 nan 0.000 0.444 726 E N 0.829 121.038 120.200 0.016 0.000 2.085 726 E HA -0.146 4.206 4.350 0.003 0.000 0.194 726 E C 2.302 178.909 176.600 0.012 0.000 0.994 726 E CA 1.146 57.555 56.400 0.014 0.000 0.801 726 E CB -0.222 29.485 29.700 0.012 0.000 0.743 726 E HN 0.476 nan 8.360 nan 0.000 0.453 727 A N 0.773 123.598 122.820 0.009 0.000 1.930 727 A HA -0.149 4.173 4.320 0.003 0.000 0.217 727 A C 2.183 179.770 177.584 0.006 0.000 1.175 727 A CA 1.378 53.418 52.037 0.006 0.000 0.627 727 A CB -0.347 18.654 19.000 0.003 0.000 0.815 727 A HN 0.287 nan 8.150 nan 0.000 0.443 728 M N -0.436 119.168 119.600 0.007 0.000 2.086 728 M HA -0.064 4.418 4.480 0.003 0.000 0.261 728 M C 2.212 178.519 176.300 0.012 0.000 1.067 728 M CA 1.403 56.707 55.300 0.007 0.000 1.116 728 M CB -1.118 31.487 32.600 0.008 0.000 1.348 728 M HN 0.418 nan 8.290 nan 0.000 0.407 729 I N 0.029 120.610 120.570 0.018 0.000 2.208 729 I HA -0.283 3.889 4.170 0.003 0.000 0.245 729 I C 2.412 178.542 176.117 0.021 0.000 1.097 729 I CA 1.132 62.447 61.300 0.024 0.000 1.363 729 I CB -0.435 37.583 38.000 0.030 0.000 1.051 729 I HN 0.291 nan 8.210 nan 0.000 0.413 730 E N 0.402 120.612 120.200 0.016 0.000 2.110 730 E HA -0.150 4.201 4.350 0.003 0.000 0.193 730 E C 2.411 179.018 176.600 0.012 0.000 0.988 730 E CA 1.085 57.493 56.400 0.014 0.000 0.804 730 E CB -0.314 29.392 29.700 0.009 0.000 0.745 730 E HN 0.342 nan 8.360 nan 0.000 0.458 731 V N 1.666 121.585 119.914 0.008 0.000 2.323 731 V HA -0.229 3.892 4.120 0.003 0.000 0.244 731 V C 2.251 178.351 176.094 0.011 0.000 1.041 731 V CA 1.834 64.137 62.300 0.005 0.000 1.025 731 V CB -0.629 31.193 31.823 -0.003 0.000 0.656 731 V HN 0.234 nan 8.190 nan 0.000 0.451 732 N N 0.236 118.945 118.700 0.016 0.000 2.104 732 N HA -0.160 4.581 4.740 0.003 0.000 0.190 732 N C 1.656 177.188 175.510 0.038 0.000 1.024 732 N CA 1.756 54.822 53.050 0.026 0.000 0.853 732 N CB -0.220 38.284 38.487 0.028 0.000 1.008 732 N HN 0.470 nan 8.380 nan 0.000 0.424 733 I N 0.239 120.830 120.570 0.034 0.000 2.202 733 I HA -0.209 3.963 4.170 0.003 0.000 0.242 733 I C 1.500 177.640 176.117 0.039 0.000 1.091 733 I CA 0.895 62.219 61.300 0.039 0.000 1.368 733 I CB -0.270 37.749 38.000 0.032 0.000 1.058 733 I HN 0.273 nan 8.210 nan 0.000 0.410 734 N N 0.427 119.143 118.700 0.026 0.000 2.446 734 N HA -0.113 4.628 4.740 0.003 0.000 0.179 734 N C 1.623 177.143 175.510 0.017 0.000 1.054 734 N CA 0.707 53.770 53.050 0.021 0.000 0.905 734 N CB 0.260 38.755 38.487 0.012 0.000 0.973 734 N HN 0.461 nan 8.380 nan 0.000 0.448 735 K N 0.927 121.337 120.400 0.017 0.000 2.218 735 K HA 0.106 4.428 4.320 0.003 0.000 0.214 735 K C 1.139 177.748 176.600 0.015 0.000 1.033 735 K CA 0.215 56.505 56.287 0.005 0.000 0.949 735 K CB 0.166 32.664 32.500 -0.004 0.000 0.993 735 K HN -0.162 nan 8.250 nan 0.000 0.464 736 N N 1.008 119.731 118.700 0.037 0.000 2.309 736 N HA -0.052 4.690 4.740 0.003 0.000 0.182 736 N C 1.667 177.282 175.510 0.175 0.000 1.018 736 N CA 0.912 54.005 53.050 0.073 0.000 0.876 736 N CB 0.092 38.628 38.487 0.082 0.000 0.972 736 N HN 0.237 nan 8.380 nan 0.000 0.434 737 L N -1.056 120.260 121.223 0.154 0.000 2.546 737 L HA 0.131 4.473 4.340 0.003 0.000 0.182 737 L C 2.002 178.975 176.870 0.172 0.000 1.167 737 L CA 0.219 55.187 54.840 0.213 0.000 0.845 737 L CB -0.586 41.540 42.059 0.111 0.000 1.134 737 L HN -0.159 nan 8.230 nan 0.000 0.500 738 V N 0.624 120.592 119.914 0.091 0.000 2.295 738 V HA -0.173 3.949 4.120 0.003 0.000 0.246 738 V C 2.583 178.701 176.094 0.039 0.000 1.049 738 V CA 2.098 64.434 62.300 0.061 0.000 1.024 738 V CB -1.420 30.425 31.823 0.037 0.000 0.648 738 V HN 0.600 nan 8.190 nan 0.000 0.447 739 G N -0.360 108.452 108.800 0.020 0.000 2.421 739 G HA2 -0.242 3.720 3.960 0.003 0.000 0.216 739 G HA3 -0.242 3.720 3.960 0.003 0.000 0.216 739 G C 1.837 176.709 174.900 -0.047 0.000 1.171 739 G CA 1.193 46.285 45.100 -0.013 0.000 0.775 739 G HN 0.509 nan 8.290 nan 0.000 0.543 740 S N 1.019 116.673 115.700 -0.076 0.000 2.399 740 S HA -0.001 4.470 4.470 0.003 0.000 0.231 740 S C 2.732 177.231 174.600 -0.169 0.000 1.022 740 S CA 1.153 59.219 58.200 -0.223 0.000 0.983 740 S CB -0.303 62.608 63.200 -0.481 0.000 0.803 740 S HN 0.602 nan 8.310 nan 0.000 0.480 741 A N 1.787 124.614 122.820 0.012 0.000 1.898 741 A HA -0.048 4.274 4.320 0.003 0.000 0.216 741 A C 2.054 179.643 177.584 0.007 0.000 1.181 741 A CA 1.335 53.415 52.037 0.071 0.000 0.620 741 A CB -0.477 18.597 19.000 0.123 0.000 0.819 741 A HN 0.363 nan 8.150 nan 0.000 0.442 742 M N -0.286 119.310 119.600 -0.006 0.000 2.296 742 M HA -0.003 4.478 4.480 0.003 0.000 0.265 742 M C 2.203 178.483 176.300 -0.034 0.000 1.064 742 M CA 1.232 56.524 55.300 -0.014 0.000 1.109 742 M CB -1.506 31.087 32.600 -0.012 0.000 1.396 742 M HN 0.467 nan 8.290 nan 0.000 0.430 743 A N -0.531 122.253 122.820 -0.060 0.000 2.208 743 A HA 0.407 4.728 4.320 0.003 0.000 0.209 743 A C 1.522 179.056 177.584 -0.084 0.000 1.161 743 A CA 0.799 52.791 52.037 -0.076 0.000 0.782 743 A CB -0.779 18.161 19.000 -0.101 0.000 0.816 743 A HN 0.627 nan 8.150 nan 0.000 0.477 744 G N -0.102 108.651 108.800 -0.079 0.000 2.289 744 G HA2 -0.164 3.797 3.960 0.003 0.000 0.280 744 G HA3 -0.164 3.797 3.960 0.003 0.000 0.280 744 G C 0.173 174.999 174.900 -0.122 0.000 1.089 744 G CA 0.552 45.609 45.100 -0.073 0.000 0.939 744 G HN 1.099 nan 8.290 nan 0.000 0.499 745 S N -0.513 115.064 115.700 -0.205 0.000 2.562 745 S HA 0.735 5.207 4.470 0.003 0.000 0.275 745 S C 0.468 174.878 174.600 -0.316 0.000 1.281 745 S CA -0.816 57.190 58.200 -0.324 0.000 1.045 745 S CB 0.445 63.318 63.200 -0.545 0.000 0.962 745 S HN 0.420 nan 8.310 nan 0.000 0.503 746 I N 4.216 124.598 120.570 -0.312 0.000 2.390 746 I HA 0.374 4.545 4.170 0.003 0.000 0.283 746 I C 1.257 177.019 176.117 -0.592 0.000 1.016 746 I CA 0.163 61.265 61.300 -0.330 0.000 1.151 746 I CB 0.290 38.171 38.000 -0.198 0.000 1.293 746 I HN 1.047 nan 8.210 nan 0.000 0.458 747 G N 4.843 113.022 108.800 -1.034 0.000 2.179 747 G HA2 -0.221 3.741 3.960 0.003 0.000 0.260 747 G HA3 -0.221 3.741 3.960 0.003 0.000 0.260 747 G C 0.797 175.266 174.900 -0.717 0.000 0.977 747 G CA 0.098 44.294 45.100 -1.506 0.000 0.641 747 G HN 0.903 nan 8.290 nan 0.000 0.533 748 G N -0.253 108.162 108.800 -0.642 0.000 4.294 748 G HA2 0.484 4.445 3.960 0.003 0.000 0.301 748 G HA3 0.484 4.445 3.960 0.003 0.000 0.301 748 G C 0.062 174.658 174.900 -0.506 0.000 1.321 748 G CA -0.481 44.346 45.100 -0.455 0.000 1.190 748 G HN 0.387 nan 8.290 nan 0.000 0.600 749 Y N 1.581 121.780 120.300 -0.168 0.000 2.880 749 Y HA 0.242 4.795 4.550 0.005 0.000 0.386 749 Y C 0.726 176.622 175.900 -0.007 0.000 1.172 749 Y CA -0.884 57.178 58.100 -0.063 0.000 1.770 749 Y CB -0.346 38.105 38.460 -0.016 0.000 1.809 749 Y HN 0.576 nan 8.280 nan 0.000 0.472 750 N N -1.884 116.838 118.700 0.037 0.000 2.853 750 N HA 0.664 5.406 4.740 0.003 0.000 0.258 750 N C 0.130 175.655 175.510 0.026 0.000 1.444 750 N CA -0.504 52.578 53.050 0.054 0.000 0.837 750 N CB 0.777 39.298 38.487 0.058 0.000 1.489 750 N HN -0.059 nan 8.380 nan 0.000 0.529 751 A N -0.543 122.313 122.820 0.059 0.000 1.871 751 A HA 0.095 4.417 4.320 0.003 0.000 0.211 751 A C 0.723 178.384 177.584 0.128 0.000 1.207 751 A CA 1.559 53.627 52.037 0.052 0.000 0.620 751 A CB -0.926 18.087 19.000 0.022 0.000 0.860 751 A HN 0.989 nan 8.150 nan 0.000 0.450 752 H N -4.827 114.223 119.070 -0.033 0.000 3.345 752 H HA 0.628 5.185 4.556 0.002 0.000 0.215 752 H C 0.673 175.976 175.328 -0.041 0.000 1.368 752 H CA 0.083 56.107 56.048 -0.040 0.000 1.211 752 H CB -0.170 29.571 29.762 -0.035 0.000 2.467 752 H HN 0.231 nan 8.280 nan 0.000 0.530 753 A N 1.201 123.981 122.820 -0.066 0.000 1.978 753 A HA -0.092 4.230 4.320 0.003 0.000 0.220 753 A C 2.553 180.030 177.584 -0.178 0.000 1.170 753 A CA 1.837 53.794 52.037 -0.135 0.000 0.636 753 A CB -0.816 18.151 19.000 -0.056 0.000 0.810 753 A HN 0.763 nan 8.150 nan 0.000 0.448 754 A N 0.152 122.890 122.820 -0.137 0.000 1.940 754 A HA -0.226 4.096 4.320 0.003 0.000 0.219 754 A C 1.966 179.452 177.584 -0.164 0.000 1.176 754 A CA 1.873 53.823 52.037 -0.145 0.000 0.631 754 A CB -0.626 18.315 19.000 -0.098 0.000 0.814 754 A HN 0.543 nan 8.150 nan 0.000 0.446 755 N N -0.079 118.513 118.700 -0.180 0.000 2.069 755 N HA -0.136 4.605 4.740 0.003 0.000 0.191 755 N C 1.492 176.886 175.510 -0.193 0.000 1.031 755 N CA 1.705 54.654 53.050 -0.169 0.000 0.852 755 N CB -0.430 37.950 38.487 -0.178 0.000 1.018 755 N HN 0.446 nan 8.380 nan 0.000 0.423 756 I N 0.214 120.620 120.570 -0.273 0.000 2.286 756 I HA -0.151 4.020 4.170 0.003 0.000 0.245 756 I C 2.241 178.268 176.117 -0.150 0.000 1.104 756 I CA 0.512 61.697 61.300 -0.192 0.000 1.397 756 I CB -0.517 37.361 38.000 -0.204 0.000 1.072 756 I HN -0.117 nan 8.210 nan 0.000 0.417 757 V N 0.327 120.116 119.914 -0.208 0.000 2.287 757 V HA -0.332 3.790 4.120 0.003 0.000 0.248 757 V C 2.482 178.362 176.094 -0.357 0.000 1.053 757 V CA 2.578 64.683 62.300 -0.325 0.000 1.027 757 V CB -1.167 30.393 31.823 -0.438 0.000 0.646 757 V HN 0.480 nan 8.190 nan 0.000 0.447 758 T N 0.347 114.750 114.554 -0.252 0.000 2.708 758 T HA -0.164 4.187 4.350 0.003 0.000 0.266 758 T C 2.061 176.753 174.700 -0.014 0.000 1.037 758 T CA 1.612 63.632 62.100 -0.133 0.000 1.146 758 T CB -0.488 68.323 68.868 -0.096 0.000 0.865 758 T HN 0.575 nan 8.240 nan 0.000 0.435 759 A N 1.190 123.994 122.820 -0.026 0.000 1.877 759 A HA -0.019 4.302 4.320 0.003 0.000 0.216 759 A C 2.315 179.927 177.584 0.046 0.000 1.186 759 A CA 1.259 53.301 52.037 0.007 0.000 0.620 759 A CB -0.776 18.216 19.000 -0.013 0.000 0.822 759 A HN 0.528 nan 8.150 nan 0.000 0.443 760 I N -2.121 118.487 120.570 0.063 0.000 2.353 760 I HA -0.212 3.959 4.170 0.003 0.000 0.248 760 I C 2.347 178.578 176.117 0.191 0.000 1.119 760 I CA 1.057 62.422 61.300 0.107 0.000 1.417 760 I CB -0.393 37.670 38.000 0.106 0.000 1.078 760 I HN 0.319 nan 8.210 nan 0.000 0.421 761 Y N 1.018 121.302 120.300 -0.026 0.000 2.145 761 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 761 Y C 2.450 178.342 175.900 -0.013 0.000 1.145 761 Y CA 1.218 59.306 58.100 -0.021 0.000 1.148 761 Y CB -0.602 37.846 38.460 -0.019 0.000 0.981 761 Y HN 0.080 nan 8.280 nan 0.000 0.507 762 I N -0.875 119.789 120.570 0.157 0.000 2.252 762 I HA -0.287 3.884 4.170 0.003 0.000 0.245 762 I C 2.505 178.651 176.117 0.048 0.000 1.102 762 I CA 1.157 62.506 61.300 0.081 0.000 1.385 762 I CB -0.601 37.437 38.000 0.064 0.000 1.064 762 I HN 0.123 nan 8.210 nan 0.000 0.414 763 A N -0.429 122.419 122.820 0.047 0.000 1.969 763 A HA -0.181 4.141 4.320 0.003 0.000 0.218 763 A C 2.077 179.667 177.584 0.010 0.000 1.169 763 A CA 1.369 53.423 52.037 0.028 0.000 0.635 763 A CB -0.839 18.179 19.000 0.029 0.000 0.810 763 A HN 0.567 nan 8.150 nan 0.000 0.445 764 C N -0.840 118.460 119.300 -0.000 0.000 2.693 764 C HA 0.495 4.957 4.460 0.003 0.000 0.286 764 C C 1.773 176.726 174.990 -0.063 0.000 1.277 764 C CA -0.112 58.885 59.018 -0.036 0.000 1.705 764 C CB -1.156 26.551 27.740 -0.054 0.000 1.879 764 C HN 1.030 nan 8.230 nan 0.000 0.607 765 G N 1.282 110.055 108.800 -0.044 0.000 2.160 765 G HA2 -0.191 3.770 3.960 0.003 0.000 0.251 765 G HA3 -0.191 3.770 3.960 0.003 0.000 0.251 765 G C 0.027 174.870 174.900 -0.095 0.000 1.008 765 G CA 0.103 45.172 45.100 -0.051 0.000 0.724 765 G HN 0.520 nan 8.290 nan 0.000 0.514 766 Q N 0.010 119.715 119.800 -0.158 0.000 2.316 766 Q HA 0.366 4.708 4.340 0.003 0.000 0.215 766 Q C -0.044 175.887 176.000 -0.115 0.000 1.020 766 Q CA -0.557 55.076 55.803 -0.284 0.000 0.970 766 Q CB 0.581 28.833 28.738 -0.811 0.000 1.187 766 Q HN 0.323 nan 8.270 nan 0.000 0.546 767 D N 0.063 120.413 120.400 -0.083 0.000 2.393 767 D HA 0.230 4.871 4.640 0.003 0.000 0.232 767 D C 0.383 176.792 176.300 0.181 0.000 1.192 767 D CA -0.087 53.937 54.000 0.040 0.000 0.882 767 D CB 0.849 41.667 40.800 0.031 0.000 1.038 767 D HN 0.518 nan 8.370 nan 0.000 0.499 768 A N 3.889 126.811 122.820 0.171 0.000 2.019 768 A HA -0.072 4.249 4.320 0.003 0.000 0.219 768 A C 2.057 179.710 177.584 0.115 0.000 1.164 768 A CA 1.588 53.741 52.037 0.192 0.000 0.644 768 A CB -0.279 18.790 19.000 0.114 0.000 0.805 768 A HN 0.621 nan 8.150 nan 0.000 0.449 769 A N -0.843 122.030 122.820 0.088 0.000 2.067 769 A HA -0.135 4.187 4.320 0.003 0.000 0.219 769 A C 1.887 179.507 177.584 0.061 0.000 1.158 769 A CA 1.291 53.361 52.037 0.055 0.000 0.661 769 A CB -0.389 18.638 19.000 0.045 0.000 0.801 769 A HN 0.648 nan 8.150 nan 0.000 0.452 770 Q N -0.347 119.520 119.800 0.112 0.000 2.466 770 Q HA -0.080 4.261 4.340 0.003 0.000 0.210 770 Q C 1.297 177.338 176.000 0.069 0.000 0.961 770 Q CA 0.668 56.544 55.803 0.121 0.000 0.953 770 Q CB -0.269 28.579 28.738 0.183 0.000 1.011 770 Q HN 0.969 nan 8.270 nan 0.000 0.516 771 N N -1.580 117.111 118.700 -0.016 0.000 2.512 771 N HA -0.115 4.626 4.740 0.003 0.000 0.183 771 N C 1.271 176.726 175.510 -0.092 0.000 1.073 771 N CA 0.516 53.468 53.050 -0.163 0.000 0.911 771 N CB 0.034 38.391 38.487 -0.216 0.000 0.964 771 N HN -0.072 nan 8.380 nan 0.000 0.447 772 V N 0.131 120.023 119.914 -0.037 0.000 2.255 772 V HA -0.136 3.985 4.120 0.003 0.000 0.247 772 V C 2.394 178.475 176.094 -0.021 0.000 1.051 772 V CA 2.205 64.488 62.300 -0.028 0.000 1.018 772 V CB -1.083 30.734 31.823 -0.010 0.000 0.641 772 V HN 0.682 nan 8.190 nan 0.000 0.445 773 G N -1.862 106.941 108.800 0.005 0.000 2.545 773 G HA2 -0.094 3.868 3.960 0.003 0.000 0.212 773 G HA3 -0.094 3.868 3.960 0.003 0.000 0.212 773 G C 1.734 176.655 174.900 0.036 0.000 1.144 773 G CA 0.728 45.845 45.100 0.028 0.000 0.813 773 G HN 0.462 nan 8.290 nan 0.000 0.531 774 S N 1.223 116.933 115.700 0.016 0.000 2.419 774 S HA -0.142 4.330 4.470 0.003 0.000 0.235 774 S C 2.522 177.097 174.600 -0.041 0.000 1.019 774 S CA 1.542 59.745 58.200 0.005 0.000 0.982 774 S CB -0.182 63.012 63.200 -0.010 0.000 0.789 774 S HN 0.588 nan 8.310 nan 0.000 0.490 775 S N 1.026 116.684 115.700 -0.071 0.000 2.603 775 S HA 0.119 4.591 4.470 0.003 0.000 0.220 775 S C 0.189 174.789 174.600 -0.000 0.000 0.967 775 S CA -0.382 57.775 58.200 -0.071 0.000 0.920 775 S CB -0.623 62.510 63.200 -0.111 0.000 0.773 775 S HN 0.437 nan 8.310 nan 0.000 0.529 776 N N 1.152 119.890 118.700 0.064 0.000 2.412 776 N HA 0.281 5.023 4.740 0.003 0.000 0.258 776 N C -0.831 174.847 175.510 0.280 0.000 1.236 776 N CA 0.271 53.423 53.050 0.170 0.000 0.882 776 N CB 0.418 39.120 38.487 0.359 0.000 1.066 776 N HN 0.430 nan 8.380 nan 0.000 0.465 777 C N 3.962 123.441 119.300 0.297 0.000 3.247 777 C HA 0.449 4.911 4.460 0.003 0.000 0.375 777 C C -1.153 174.045 174.990 0.346 0.000 1.102 777 C CA -0.852 58.351 59.018 0.308 0.000 1.227 777 C CB 0.392 28.212 27.740 0.134 0.000 1.586 777 C HN 0.780 nan 8.230 nan 0.000 0.544 778 I N 5.093 125.891 120.570 0.381 0.000 2.382 778 I HA 0.487 4.659 4.170 0.003 0.000 0.286 778 I C -0.053 176.167 176.117 0.170 0.000 1.002 778 I CA 0.367 61.864 61.300 0.328 0.000 1.135 778 I CB 1.596 39.812 38.000 0.360 0.000 1.288 778 I HN 0.782 nan 8.210 nan 0.000 0.448 779 T N 8.327 122.964 114.554 0.138 0.000 2.744 779 T HA 0.502 4.854 4.350 0.003 0.000 0.291 779 T C -0.259 174.477 174.700 0.061 0.000 0.957 779 T CA -0.249 61.896 62.100 0.075 0.000 1.002 779 T CB 0.538 69.444 68.868 0.063 0.000 0.919 779 T HN 0.362 nan 8.240 nan 0.000 0.468 780 L N 4.025 125.265 121.223 0.030 0.000 2.346 780 L HA 0.660 5.002 4.340 0.003 0.000 0.276 780 L C -0.284 176.588 176.870 0.003 0.000 1.006 780 L CA -0.749 54.114 54.840 0.037 0.000 0.817 780 L CB 1.878 43.978 42.059 0.068 0.000 1.272 780 L HN 0.445 nan 8.230 nan 0.000 0.421 781 M N 2.791 122.414 119.600 0.039 0.000 2.457 781 M HA 0.470 4.951 4.480 0.003 0.000 0.300 781 M C -1.078 175.285 176.300 0.105 0.000 1.141 781 M CA -0.366 54.958 55.300 0.040 0.000 0.901 781 M CB 2.945 35.557 32.600 0.020 0.000 1.687 781 M HN 0.504 nan 8.290 nan 0.000 0.449 782 E N 1.031 121.330 120.200 0.165 0.000 2.366 782 E HA 0.650 5.001 4.350 0.003 0.000 0.278 782 E C -1.458 175.223 176.600 0.135 0.000 0.923 782 E CA -0.700 55.797 56.400 0.162 0.000 0.761 782 E CB 2.384 32.214 29.700 0.216 0.000 1.231 782 E HN 0.787 nan 8.360 nan 0.000 0.443 783 A N 2.133 125.001 122.820 0.079 0.000 2.396 783 A HA 0.410 4.732 4.320 0.003 0.000 0.279 783 A C -0.156 177.459 177.584 0.051 0.000 1.165 783 A CA 0.196 52.268 52.037 0.058 0.000 0.824 783 A CB 0.684 19.705 19.000 0.035 0.000 1.100 783 A HN 0.335 nan 8.150 nan 0.000 0.516 784 S N 1.296 117.033 115.700 0.060 0.000 2.715 784 S HA 0.895 5.367 4.470 0.003 0.000 0.307 784 S C 0.218 174.836 174.600 0.029 0.000 1.119 784 S CA 0.556 58.780 58.200 0.040 0.000 0.937 784 S CB 1.294 64.540 63.200 0.075 0.000 1.150 784 S HN 2.606 nan 8.310 nan 0.000 0.521 785 G N 2.037 110.846 108.800 0.015 0.000 2.712 785 G HA2 -0.109 3.853 3.960 0.003 0.000 0.683 785 G HA3 -0.109 3.853 3.960 0.003 0.000 0.683 785 G C -2.320 172.584 174.900 0.007 0.000 1.320 785 G CA -0.324 44.784 45.100 0.013 0.000 0.847 785 G HN 0.561 nan 8.290 nan 0.000 0.553 786 P HA -0.084 nan 4.420 nan 0.000 0.216 786 P C 1.871 179.174 177.300 0.004 0.000 1.157 786 P CA 3.142 66.244 63.100 0.004 0.000 0.880 786 P CB -0.044 31.659 31.700 0.005 0.000 0.791 787 T N -6.720 107.838 114.554 0.007 0.000 3.129 787 T HA 0.240 4.591 4.350 0.003 0.000 0.267 787 T C 0.425 175.131 174.700 0.009 0.000 1.018 787 T CA -0.395 61.709 62.100 0.007 0.000 0.903 787 T CB -0.805 68.068 68.868 0.007 0.000 1.067 787 T HN -0.124 nan 8.240 nan 0.000 0.549 788 N N 1.637 120.343 118.700 0.011 0.000 2.758 788 N HA -0.135 4.607 4.740 0.003 0.000 0.248 788 N C 0.203 175.724 175.510 0.019 0.000 1.076 788 N CA 0.965 54.024 53.050 0.015 0.000 0.696 788 N CB -1.306 37.188 38.487 0.012 0.000 0.979 788 N HN 0.761 nan 8.380 nan 0.000 0.550 789 E N -1.071 119.141 120.200 0.020 0.000 2.562 789 E HA 0.080 4.432 4.350 0.003 0.000 0.214 789 E C -0.628 175.988 176.600 0.026 0.000 0.979 789 E CA -0.260 56.152 56.400 0.021 0.000 1.002 789 E CB 0.522 30.231 29.700 0.016 0.000 1.048 789 E HN 0.267 nan 8.360 nan 0.000 0.488 790 D N 1.154 121.574 120.400 0.033 0.000 2.210 790 D HA 0.153 4.795 4.640 0.003 0.000 0.249 790 D C -0.553 175.783 176.300 0.061 0.000 1.062 790 D CA -0.423 53.603 54.000 0.043 0.000 0.891 790 D CB 1.925 42.752 40.800 0.046 0.000 1.186 790 D HN -0.028 nan 8.370 nan 0.000 0.432 791 L N 3.628 124.887 121.223 0.059 0.000 2.255 791 L HA 0.220 4.561 4.340 0.003 0.000 0.289 791 L C -1.204 175.722 176.870 0.093 0.000 1.046 791 L CA -0.633 54.247 54.840 0.066 0.000 0.816 791 L CB 0.291 42.368 42.059 0.031 0.000 1.197 791 L HN 0.230 nan 8.230 nan 0.000 0.427 792 Y N 6.243 126.550 120.300 0.011 0.000 2.313 792 Y HA 0.589 5.141 4.550 0.003 0.000 0.332 792 Y C -0.762 175.147 175.900 0.015 0.000 1.071 792 Y CA -0.601 57.506 58.100 0.012 0.000 1.169 792 Y CB 0.954 39.419 38.460 0.009 0.000 1.192 792 Y HN 0.655 nan 8.280 nan 0.000 0.487 793 I N 6.045 126.179 120.570 -0.726 0.000 2.647 793 I HA 0.595 4.767 4.170 0.003 0.000 0.295 793 I C -1.432 174.274 176.117 -0.685 0.000 1.078 793 I CA -0.383 60.586 61.300 -0.552 0.000 1.048 793 I CB 1.666 39.527 38.000 -0.232 0.000 1.239 793 I HN 0.778 nan 8.210 nan 0.000 0.421 794 S N 5.695 121.142 115.700 -0.422 0.000 2.549 794 S HA 0.691 5.162 4.470 0.003 0.000 0.280 794 S C -1.302 173.248 174.600 -0.084 0.000 1.109 794 S CA -0.668 57.393 58.200 -0.232 0.000 0.905 794 S CB 1.559 64.682 63.200 -0.128 0.000 1.081 794 S HN 0.677 nan 8.310 nan 0.000 0.477 795 C N 2.329 121.603 119.300 -0.043 0.000 2.397 795 C HA 0.796 5.257 4.460 0.003 0.000 0.325 795 C C -0.166 174.831 174.990 0.011 0.000 1.201 795 C CA -0.367 58.652 59.018 0.001 0.000 1.377 795 C CB 1.085 28.825 27.740 -0.001 0.000 2.038 795 C HN 0.970 nan 8.230 nan 0.000 0.457 796 T N 4.975 119.550 114.554 0.035 0.000 2.791 796 T HA 0.522 4.873 4.350 0.003 0.000 0.288 796 T C -0.372 174.349 174.700 0.036 0.000 0.999 796 T CA -0.210 61.895 62.100 0.008 0.000 0.952 796 T CB 0.732 69.582 68.868 -0.030 0.000 0.938 796 T HN 0.557 nan 8.240 nan 0.000 0.444 797 M N 4.832 124.441 119.600 0.015 0.000 2.018 797 M HA 0.287 4.769 4.480 0.003 0.000 0.311 797 M C -2.054 174.243 176.300 -0.006 0.000 0.928 797 M CA -2.201 53.127 55.300 0.047 0.000 0.911 797 M CB 2.327 34.953 32.600 0.045 0.000 1.447 797 M HN 0.231 nan 8.290 nan 0.000 0.407 798 P HA -0.019 nan 4.420 nan 0.000 0.233 798 P C -0.007 177.276 177.300 -0.029 0.000 1.167 798 P CA 0.696 63.733 63.100 -0.105 0.000 0.770 798 P CB 0.248 31.783 31.700 -0.275 0.000 0.837 799 S N -1.220 114.501 115.700 0.035 0.000 2.512 799 S HA 0.356 4.827 4.470 0.003 0.000 0.161 799 S C -0.288 174.350 174.600 0.063 0.000 1.383 799 S CA -0.632 57.596 58.200 0.047 0.000 1.248 799 S CB -1.073 62.167 63.200 0.066 0.000 1.488 799 S HN -0.093 nan 8.310 nan 0.000 0.382 800 I N 2.161 122.766 120.570 0.059 0.000 2.322 800 I HA 0.225 4.397 4.170 0.003 0.000 0.292 800 I C 0.087 176.264 176.117 0.101 0.000 1.060 800 I CA -0.119 61.238 61.300 0.095 0.000 1.309 800 I CB 0.601 38.649 38.000 0.080 0.000 1.415 800 I HN 0.436 nan 8.210 nan 0.000 0.492 801 E N 7.200 127.488 120.200 0.146 0.000 2.044 801 E HA 0.584 4.936 4.350 0.003 0.000 0.282 801 E C -0.699 175.938 176.600 0.061 0.000 1.031 801 E CA -0.079 56.380 56.400 0.099 0.000 0.824 801 E CB 1.621 31.386 29.700 0.108 0.000 1.076 801 E HN 0.473 nan 8.360 nan 0.000 0.395 802 I N 1.535 122.089 120.570 -0.026 0.000 3.093 802 I HA 0.718 4.890 4.170 0.003 0.000 0.308 802 I C -0.863 175.181 176.117 -0.121 0.000 1.303 802 I CA -0.560 60.657 61.300 -0.138 0.000 0.975 802 I CB 2.237 40.173 38.000 -0.107 0.000 1.286 802 I HN 0.564 nan 8.210 nan 0.000 0.459 803 G N 0.334 109.039 108.800 -0.157 0.000 2.673 803 G HA2 0.444 4.406 3.960 0.003 0.000 0.292 803 G HA3 0.444 4.406 3.960 0.003 0.000 0.292 803 G C -0.491 174.334 174.900 -0.126 0.000 1.450 803 G CA 0.244 45.269 45.100 -0.125 0.000 0.837 803 G HN 0.613 nan 8.290 nan 0.000 0.505 804 T N -2.583 111.908 114.554 -0.106 0.000 3.084 804 T HA 0.495 4.846 4.350 0.003 0.000 0.270 804 T C -0.025 174.628 174.700 -0.079 0.000 1.008 804 T CA -0.087 61.959 62.100 -0.089 0.000 0.900 804 T CB 0.396 69.219 68.868 -0.074 0.000 1.084 804 T HN 0.618 nan 8.240 nan 0.000 0.538 805 V N 0.889 120.751 119.914 -0.087 0.000 2.760 805 V HA 0.798 4.919 4.120 0.003 0.000 0.309 805 V C 0.600 176.653 176.094 -0.068 0.000 1.077 805 V CA 0.151 62.406 62.300 -0.074 0.000 0.910 805 V CB 1.069 32.838 31.823 -0.090 0.000 1.008 805 V HN 0.918 nan 8.190 nan 0.000 0.424 806 G N 2.977 111.747 108.800 -0.050 0.000 2.781 806 G HA2 0.425 4.386 3.960 0.003 0.000 0.683 806 G HA3 0.425 4.386 3.960 0.003 0.000 0.683 806 G C 0.563 175.439 174.900 -0.040 0.000 1.390 806 G CA -0.101 44.975 45.100 -0.040 0.000 0.850 806 G HN 2.386 nan 8.290 nan 0.000 0.557 807 G N -0.316 108.467 108.800 -0.028 0.000 2.611 807 G HA2 0.148 4.110 3.960 0.003 0.000 0.301 807 G HA3 0.148 4.110 3.960 0.003 0.000 0.301 807 G C 1.975 176.861 174.900 -0.023 0.000 1.233 807 G CA 2.031 47.116 45.100 -0.024 0.000 0.993 807 G HN 2.523 nan 8.290 nan 0.000 0.553 808 G N -0.581 108.203 108.800 -0.026 0.000 2.509 808 G HA2 0.166 4.127 3.960 0.003 0.000 0.218 808 G HA3 0.166 4.127 3.960 0.003 0.000 0.218 808 G C 1.875 176.756 174.900 -0.031 0.000 1.124 808 G CA 2.297 47.385 45.100 -0.020 0.000 0.776 808 G HN 1.945 nan 8.290 nan 0.000 0.547 809 T N -1.840 112.686 114.554 -0.046 0.000 3.113 809 T HA -0.003 4.349 4.350 0.003 0.000 0.263 809 T C 1.899 176.574 174.700 -0.042 0.000 1.143 809 T CA 0.805 62.875 62.100 -0.050 0.000 1.090 809 T CB -0.209 68.621 68.868 -0.065 0.000 0.922 809 T HN 0.116 nan 8.240 nan 0.000 0.521 810 N N 0.771 119.449 118.700 -0.036 0.000 2.457 810 N HA 0.169 4.910 4.740 0.003 0.000 0.180 810 N C 0.387 175.872 175.510 -0.042 0.000 1.050 810 N CA 0.210 53.240 53.050 -0.034 0.000 0.906 810 N CB -0.197 38.275 38.487 -0.026 0.000 0.968 810 N HN 0.521 nan 8.380 nan 0.000 0.445 811 L N 0.994 122.192 121.223 -0.042 0.000 2.395 811 L HA 0.167 4.508 4.340 0.003 0.000 0.269 811 L C 1.855 178.685 176.870 -0.067 0.000 1.133 811 L CA -0.414 54.390 54.840 -0.061 0.000 0.812 811 L CB 1.085 43.124 42.059 -0.033 0.000 1.125 811 L HN -0.057 nan 8.230 nan 0.000 0.452 812 L N 2.351 123.514 121.223 -0.100 0.000 2.017 812 L HA -0.125 4.216 4.340 0.003 0.000 0.208 812 L C -0.410 176.422 176.870 -0.064 0.000 1.073 812 L CA 1.458 56.246 54.840 -0.086 0.000 0.745 812 L CB -1.401 40.591 42.059 -0.112 0.000 0.894 812 L HN 0.596 nan 8.230 nan 0.000 0.432 813 P HA -0.182 nan 4.420 nan 0.000 0.216 813 P C 1.392 178.680 177.300 -0.021 0.000 1.153 813 P CA 1.108 64.188 63.100 -0.033 0.000 0.848 813 P CB -0.079 31.611 31.700 -0.017 0.000 0.787 814 Q N -0.255 119.534 119.800 -0.019 0.000 2.230 814 Q HA -0.138 4.203 4.340 0.003 0.000 0.202 814 Q C 1.993 177.979 176.000 -0.024 0.000 0.963 814 Q CA 1.263 57.055 55.803 -0.018 0.000 0.866 814 Q CB -1.095 27.632 28.738 -0.019 0.000 0.931 814 Q HN 0.455 nan 8.270 nan 0.000 0.452 815 Q N 0.655 120.437 119.800 -0.030 0.000 2.170 815 Q HA -0.032 4.310 4.340 0.003 0.000 0.203 815 Q C 2.099 178.088 176.000 -0.020 0.000 0.976 815 Q CA 1.308 57.094 55.803 -0.028 0.000 0.858 815 Q CB -0.153 28.565 28.738 -0.033 0.000 0.907 815 Q HN 0.507 nan 8.270 nan 0.000 0.433 816 A N 0.168 122.976 122.820 -0.019 0.000 1.902 816 A HA -0.185 4.136 4.320 0.003 0.000 0.217 816 A C 2.286 179.869 177.584 -0.002 0.000 1.181 816 A CA 1.196 53.226 52.037 -0.011 0.000 0.623 816 A CB -0.849 18.143 19.000 -0.013 0.000 0.818 816 A HN 0.467 nan 8.150 nan 0.000 0.443 817 C N -0.912 118.387 119.300 -0.002 0.000 2.440 817 C HA 0.004 4.466 4.460 0.003 0.000 0.278 817 C C 2.636 177.630 174.990 0.007 0.000 1.295 817 C CA 0.912 59.933 59.018 0.006 0.000 1.738 817 C CB -1.447 26.295 27.740 0.004 0.000 1.987 817 C HN 0.626 nan 8.230 nan 0.000 0.492 818 L N 0.112 121.332 121.223 -0.005 0.000 2.093 818 L HA -0.205 4.136 4.340 0.003 0.000 0.208 818 L C 2.765 179.641 176.870 0.011 0.000 1.085 818 L CA 1.461 56.296 54.840 -0.007 0.000 0.755 818 L CB -0.653 41.391 42.059 -0.024 0.000 0.904 818 L HN 0.446 nan 8.230 nan 0.000 0.435 819 Q N -0.765 119.040 119.800 0.009 0.000 2.167 819 Q HA -0.242 4.100 4.340 0.003 0.000 0.202 819 Q C 2.272 178.292 176.000 0.032 0.000 0.970 819 Q CA 1.421 57.234 55.803 0.017 0.000 0.855 819 Q CB -0.137 28.605 28.738 0.006 0.000 0.911 819 Q HN 0.493 nan 8.270 nan 0.000 0.438 820 M N 0.227 119.848 119.600 0.034 0.000 2.202 820 M HA -0.180 4.301 4.480 0.003 0.000 0.262 820 M C 1.370 177.725 176.300 0.091 0.000 1.063 820 M CA 1.388 56.717 55.300 0.048 0.000 1.097 820 M CB 0.196 32.821 32.600 0.042 0.000 1.382 820 M HN 0.202 nan 8.290 nan 0.000 0.413 821 L N -1.333 119.954 121.223 0.107 0.000 2.585 821 L HA 0.236 4.577 4.340 0.003 0.000 0.226 821 L C 1.202 178.202 176.870 0.217 0.000 1.113 821 L CA 0.339 55.300 54.840 0.203 0.000 0.876 821 L CB -0.096 42.022 42.059 0.098 0.000 1.072 821 L HN 0.567 nan 8.230 nan 0.000 0.468 822 G N 1.050 109.920 108.800 0.115 0.000 2.182 822 G HA2 -0.246 3.716 3.960 0.003 0.000 0.248 822 G HA3 -0.246 3.716 3.960 0.003 0.000 0.248 822 G C 0.513 175.457 174.900 0.074 0.000 1.042 822 G CA 0.368 45.522 45.100 0.090 0.000 0.775 822 G HN 0.358 nan 8.290 nan 0.000 0.501 823 V N -3.472 116.469 119.914 0.045 0.000 3.166 823 V HA 0.483 4.605 4.120 0.003 0.000 0.332 823 V C 0.648 176.738 176.094 -0.008 0.000 1.434 823 V CA 0.299 62.608 62.300 0.015 0.000 1.121 823 V CB 0.864 32.684 31.823 -0.005 0.000 1.062 823 V HN 0.417 nan 8.190 nan 0.000 0.489 824 Q N 2.056 121.854 119.800 -0.004 0.000 2.311 824 Q HA 0.438 4.780 4.340 0.003 0.000 0.272 824 Q C 0.902 176.890 176.000 -0.020 0.000 1.012 824 Q CA 1.871 57.664 55.803 -0.016 0.000 0.891 824 Q CB 0.923 29.654 28.738 -0.012 0.000 1.201 824 Q HN 1.139 nan 8.270 nan 0.000 0.391 825 G N 2.884 111.665 108.800 -0.032 0.000 2.641 825 G HA2 -0.241 3.721 3.960 0.003 0.000 0.254 825 G HA3 -0.241 3.721 3.960 0.003 0.000 0.254 825 G C -0.501 174.376 174.900 -0.038 0.000 1.315 825 G CA -0.172 44.908 45.100 -0.033 0.000 0.907 825 G HN 1.057 nan 8.290 nan 0.000 0.572 826 A N -1.253 121.549 122.820 -0.031 0.000 2.371 826 A HA 0.505 4.827 4.320 0.003 0.000 0.257 826 A C 0.812 178.391 177.584 -0.009 0.000 1.089 826 A CA 0.783 52.802 52.037 -0.031 0.000 0.794 826 A CB 0.715 19.709 19.000 -0.011 0.000 1.029 826 A HN 2.269 nan 8.150 nan 0.000 0.488 827 C N 4.323 123.619 119.300 -0.007 0.000 2.200 827 C HA 0.448 4.909 4.460 0.003 0.000 0.328 827 C C 1.552 176.560 174.990 0.031 0.000 1.148 827 C CA -0.968 58.056 59.018 0.011 0.000 1.624 827 C CB -1.456 26.288 27.740 0.008 0.000 2.167 827 C HN 0.974 nan 8.230 nan 0.000 0.484 828 K N 3.068 123.488 120.400 0.033 0.000 2.044 828 K HA -0.151 4.170 4.320 0.003 0.000 0.210 828 K C 1.141 177.771 176.600 0.049 0.000 1.049 828 K CA 2.281 58.596 56.287 0.045 0.000 0.927 828 K CB -0.453 32.068 32.500 0.034 0.000 0.713 828 K HN 0.588 nan 8.250 nan 0.000 0.443 829 D N -0.030 120.393 120.400 0.038 0.000 2.117 829 D HA -0.083 4.559 4.640 0.003 0.000 0.198 829 D C -0.050 176.276 176.300 0.044 0.000 0.982 829 D CA 1.176 55.197 54.000 0.036 0.000 0.828 829 D CB -0.221 40.596 40.800 0.028 0.000 0.967 829 D HN 0.272 nan 8.370 nan 0.000 0.464 830 N N -0.120 118.607 118.700 0.045 0.000 2.648 830 N HA 0.211 4.953 4.740 0.003 0.000 0.261 830 N C -2.940 172.601 175.510 0.051 0.000 1.138 830 N CA -1.788 51.292 53.050 0.049 0.000 0.804 830 N CB 1.359 39.868 38.487 0.037 0.000 1.237 830 N HN -0.285 nan 8.380 nan 0.000 0.532 831 P HA 0.162 nan 4.420 nan 0.000 0.260 831 P C 0.761 178.071 177.300 0.017 0.000 1.185 831 P CA 0.991 64.138 63.100 0.079 0.000 0.763 831 P CB 0.503 32.369 31.700 0.276 0.000 0.776 832 G N 3.284 112.051 108.800 -0.053 0.000 2.259 832 G HA2 -0.265 3.697 3.960 0.003 0.000 0.217 832 G HA3 -0.265 3.697 3.960 0.003 0.000 0.217 832 G C 1.225 176.106 174.900 -0.032 0.000 1.001 832 G CA 0.302 45.367 45.100 -0.058 0.000 0.627 832 G HN 0.485 nan 8.290 nan 0.000 0.501 833 E N 1.180 121.373 120.200 -0.012 0.000 2.118 833 E HA -0.056 4.296 4.350 0.003 0.000 0.195 833 E C 2.261 178.855 176.600 -0.010 0.000 0.992 833 E CA 1.892 58.291 56.400 -0.002 0.000 0.804 833 E CB -0.256 29.452 29.700 0.014 0.000 0.741 833 E HN 0.513 nan 8.360 nan 0.000 0.458 834 N N -0.197 118.491 118.700 -0.020 0.000 2.142 834 N HA -0.088 4.654 4.740 0.003 0.000 0.186 834 N C 1.487 176.971 175.510 -0.044 0.000 1.023 834 N CA 1.503 54.538 53.050 -0.024 0.000 0.852 834 N CB -0.544 37.925 38.487 -0.030 0.000 0.998 834 N HN 0.267 nan 8.380 nan 0.000 0.424 835 A N 1.053 123.839 122.820 -0.057 0.000 1.930 835 A HA -0.064 4.258 4.320 0.003 0.000 0.217 835 A C 2.234 179.787 177.584 -0.052 0.000 1.175 835 A CA 1.062 53.060 52.037 -0.065 0.000 0.627 835 A CB -0.321 18.634 19.000 -0.076 0.000 0.815 835 A HN 0.214 nan 8.150 nan 0.000 0.443 836 R N -1.164 119.312 120.500 -0.039 0.000 2.075 836 R HA -0.145 4.196 4.340 0.003 0.000 0.232 836 R C 2.481 178.757 176.300 -0.041 0.000 1.126 836 R CA 1.553 57.635 56.100 -0.030 0.000 0.963 836 R CB -0.251 30.040 30.300 -0.015 0.000 0.858 836 R HN 0.592 nan 8.270 nan 0.000 0.435 837 Q N 0.944 120.720 119.800 -0.041 0.000 2.084 837 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 837 Q C 1.880 177.800 176.000 -0.133 0.000 0.978 837 Q CA 1.394 57.159 55.803 -0.063 0.000 0.844 837 Q CB -0.300 28.426 28.738 -0.020 0.000 0.898 837 Q HN 0.218 nan 8.270 nan 0.000 0.426 838 L N 0.097 121.255 121.223 -0.109 0.000 2.046 838 L HA -0.012 4.330 4.340 0.003 0.000 0.208 838 L C 2.046 178.856 176.870 -0.099 0.000 1.077 838 L CA 2.271 57.037 54.840 -0.123 0.000 0.747 838 L CB -1.210 40.792 42.059 -0.095 0.000 0.896 838 L HN 0.251 nan 8.230 nan 0.000 0.432 839 A N -0.556 122.225 122.820 -0.065 0.000 1.933 839 A HA -0.198 4.123 4.320 0.003 0.000 0.218 839 A C 2.427 179.981 177.584 -0.050 0.000 1.175 839 A CA 1.630 53.648 52.037 -0.032 0.000 0.628 839 A CB -0.501 18.489 19.000 -0.017 0.000 0.814 839 A HN 0.496 nan 8.150 nan 0.000 0.444 840 R N -0.634 119.820 120.500 -0.076 0.000 2.092 840 R HA -0.012 4.330 4.340 0.003 0.000 0.231 840 R C 1.944 178.166 176.300 -0.130 0.000 1.119 840 R CA 1.490 57.540 56.100 -0.083 0.000 0.970 840 R CB -0.440 29.816 30.300 -0.073 0.000 0.864 840 R HN 0.575 nan 8.270 nan 0.000 0.440 841 I N 0.144 120.581 120.570 -0.222 0.000 2.226 841 I HA -0.248 3.924 4.170 0.003 0.000 0.245 841 I C 2.199 178.228 176.117 -0.146 0.000 1.100 841 I CA 1.037 62.160 61.300 -0.296 0.000 1.374 841 I CB -0.186 37.534 38.000 -0.467 0.000 1.057 841 I HN -0.024 nan 8.210 nan 0.000 0.413 842 V N -0.028 119.834 119.914 -0.088 0.000 2.343 842 V HA -0.342 3.780 4.120 0.003 0.000 0.247 842 V C 2.568 178.640 176.094 -0.036 0.000 1.051 842 V CA 1.925 64.207 62.300 -0.031 0.000 1.036 842 V CB -0.483 31.360 31.823 0.034 0.000 0.654 842 V HN 0.635 nan 8.190 nan 0.000 0.451 843 C N 0.770 120.049 119.300 -0.035 0.000 2.425 843 C HA -0.047 4.414 4.460 0.003 0.000 0.277 843 C C 2.929 177.901 174.990 -0.031 0.000 1.280 843 C CA 0.902 59.904 59.018 -0.027 0.000 1.744 843 C CB -1.516 26.212 27.740 -0.020 0.000 1.989 843 C HN 0.650 nan 8.230 nan 0.000 0.491 844 G N -0.491 108.285 108.800 -0.040 0.000 2.402 844 G HA2 -0.151 3.811 3.960 0.003 0.000 0.216 844 G HA3 -0.151 3.811 3.960 0.003 0.000 0.216 844 G C 1.764 176.651 174.900 -0.022 0.000 1.162 844 G CA 1.563 46.646 45.100 -0.027 0.000 0.777 844 G HN 0.535 nan 8.290 nan 0.000 0.539 845 T N 0.868 115.403 114.554 -0.033 0.000 2.821 845 T HA -0.072 4.280 4.350 0.003 0.000 0.267 845 T C 2.496 177.175 174.700 -0.035 0.000 1.046 845 T CA 1.002 63.087 62.100 -0.026 0.000 1.139 845 T CB -0.161 68.688 68.868 -0.031 0.000 0.871 845 T HN 0.052 nan 8.240 nan 0.000 0.454 846 V N 1.615 121.502 119.914 -0.046 0.000 2.343 846 V HA -0.179 3.943 4.120 0.003 0.000 0.247 846 V C 2.449 178.528 176.094 -0.024 0.000 1.051 846 V CA 1.716 63.982 62.300 -0.057 0.000 1.036 846 V CB -0.554 31.238 31.823 -0.052 0.000 0.654 846 V HN 0.481 nan 8.190 nan 0.000 0.451 847 M N -0.242 119.348 119.600 -0.017 0.000 2.117 847 M HA -0.182 4.300 4.480 0.003 0.000 0.262 847 M C 2.158 178.459 176.300 0.002 0.000 1.065 847 M CA 2.215 57.508 55.300 -0.011 0.000 1.114 847 M CB -0.276 32.308 32.600 -0.027 0.000 1.361 847 M HN 0.366 nan 8.290 nan 0.000 0.408 848 A N -0.066 122.756 122.820 0.004 0.000 1.902 848 A HA -0.064 4.258 4.320 0.003 0.000 0.217 848 A C 2.242 179.851 177.584 0.042 0.000 1.181 848 A CA 1.826 53.873 52.037 0.018 0.000 0.623 848 A CB -1.580 17.430 19.000 0.018 0.000 0.818 848 A HN 0.629 nan 8.150 nan 0.000 0.443 849 G N -0.647 108.181 108.800 0.046 0.000 2.408 849 G HA2 -0.161 3.800 3.960 0.003 0.000 0.217 849 G HA3 -0.161 3.800 3.960 0.003 0.000 0.217 849 G C 1.405 176.455 174.900 0.250 0.000 1.150 849 G CA 0.911 46.091 45.100 0.134 0.000 0.776 849 G HN 0.479 nan 8.290 nan 0.000 0.542 850 E N 0.070 120.355 120.200 0.143 0.000 2.072 850 E HA -0.065 4.287 4.350 0.003 0.000 0.191 850 E C 2.518 179.153 176.600 0.058 0.000 0.985 850 E CA 0.425 56.899 56.400 0.123 0.000 0.801 850 E CB -0.412 29.330 29.700 0.070 0.000 0.750 850 E HN 0.328 nan 8.360 nan 0.000 0.452 851 L N 1.042 122.287 121.223 0.037 0.000 2.012 851 L HA -0.155 4.187 4.340 0.003 0.000 0.210 851 L C 2.502 179.380 176.870 0.013 0.000 1.073 851 L CA 1.703 56.551 54.840 0.014 0.000 0.748 851 L CB -0.907 41.156 42.059 0.007 0.000 0.891 851 L HN -0.003 nan 8.230 nan 0.000 0.431 852 S N -1.302 114.415 115.700 0.028 0.000 2.355 852 S HA -0.150 4.321 4.470 0.003 0.000 0.222 852 S C 1.913 176.501 174.600 -0.020 0.000 1.031 852 S CA 1.427 59.636 58.200 0.015 0.000 0.993 852 S CB -0.418 62.803 63.200 0.035 0.000 0.859 852 S HN 0.379 nan 8.310 nan 0.000 0.453 853 L N 1.586 122.779 121.223 -0.051 0.000 2.056 853 L HA 0.061 4.403 4.340 0.003 0.000 0.207 853 L C 2.116 178.926 176.870 -0.100 0.000 1.078 853 L CA 1.783 56.528 54.840 -0.159 0.000 0.749 853 L CB -0.695 41.102 42.059 -0.437 0.000 0.901 853 L HN 0.273 nan 8.230 nan 0.000 0.433 854 M N -0.464 119.102 119.600 -0.057 0.000 2.159 854 M HA -0.121 4.361 4.480 0.003 0.000 0.263 854 M C 2.418 178.701 176.300 -0.028 0.000 1.063 854 M CA 1.709 56.988 55.300 -0.036 0.000 1.110 854 M CB -1.847 30.745 32.600 -0.014 0.000 1.374 854 M HN 0.431 nan 8.290 nan 0.000 0.411 855 A N 0.242 123.048 122.820 -0.023 0.000 1.877 855 A HA 0.018 4.340 4.320 0.003 0.000 0.216 855 A C 2.449 180.020 177.584 -0.022 0.000 1.186 855 A CA 2.130 54.157 52.037 -0.016 0.000 0.620 855 A CB -0.953 18.041 19.000 -0.010 0.000 0.822 855 A HN 0.472 nan 8.150 nan 0.000 0.443 856 A N -0.455 122.345 122.820 -0.033 0.000 1.972 856 A HA -0.016 4.306 4.320 0.003 0.000 0.219 856 A C 2.135 179.697 177.584 -0.037 0.000 1.169 856 A CA 1.468 53.484 52.037 -0.035 0.000 0.635 856 A CB -0.534 18.438 19.000 -0.047 0.000 0.810 856 A HN 0.477 nan 8.150 nan 0.000 0.446 857 L N -1.185 120.012 121.223 -0.044 0.000 2.156 857 L HA -0.100 4.242 4.340 0.003 0.000 0.208 857 L C 3.010 179.865 176.870 -0.026 0.000 1.095 857 L CA 0.821 55.638 54.840 -0.039 0.000 0.770 857 L CB -0.407 41.625 42.059 -0.046 0.000 0.914 857 L HN 0.434 nan 8.230 nan 0.000 0.439 858 A N 0.104 122.911 122.820 -0.021 0.000 1.897 858 A HA -0.022 4.300 4.320 0.003 0.000 0.215 858 A C 2.317 179.894 177.584 -0.011 0.000 1.181 858 A CA 1.195 53.224 52.037 -0.013 0.000 0.620 858 A CB -0.585 18.410 19.000 -0.009 0.000 0.821 858 A HN 0.327 nan 8.150 nan 0.000 0.443 859 A N -0.832 121.981 122.820 -0.012 0.000 2.264 859 A HA 0.422 4.744 4.320 0.003 0.000 0.207 859 A C 1.464 179.041 177.584 -0.011 0.000 1.196 859 A CA 1.285 53.316 52.037 -0.010 0.000 0.778 859 A CB -1.609 17.385 19.000 -0.010 0.000 0.779 859 A HN 2.134 nan 8.150 nan 0.000 0.483 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 860 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925