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 1dq8_1_C DATA FIRST_RESID 464 DATA SEQUENCE DAEIIQLVNA KHIPAYKLET LIETHERGVS IRRQLLSKKL SEPSSLQYLP DATA SEQUENCE YRDYNYSLVM GACCENVIGY MPIPVGVAGP LCLDEKEFQV PMATTEGCLV DATA SEQUENCE ASTNRGCRAI GLGGGASSRV LADGMTRGPV VRLPRACDSA EVKAWLETSE DATA SEQUENCE GFAVIKEAFD STSRFARLQK LHTSIAGRNL YIRFQSRSGD AMGMNMISKG DATA SEQUENCE TEKALSKLHE YFPEMQILAV SGNYCTDKKP AAINWIEGRG KSVVCEAVIP DATA SEQUENCE AKVVREVLKT TTEAMIEVNI NKNLVGSAMA GSIGGYNAHA ANIVTAIYIA DATA SEQUENCE CGQDAAQNVG SSNCITLMEA SGPTNEDLYI SCTMPSIEIG TVGGGTNLLP DATA SEQUENCE QQACLQMLGV QGACKDNPGE NARQLARIVC GTVMAGELSL MAALAAGHLV DATA SEQUENCE KS 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 464 D HA 0.000 nan 4.640 nan 0.000 0.175 464 D C 0.000 176.291 176.300 -0.015 0.000 2.045 464 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 464 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 465 A N 0.753 123.565 122.820 -0.013 0.000 1.933 465 A HA 0.212 4.534 4.320 0.003 0.000 0.198 465 A C 1.673 179.249 177.584 -0.014 0.000 1.617 465 A CA 0.637 52.666 52.037 -0.013 0.000 1.039 465 A CB 0.245 19.239 19.000 -0.010 0.000 1.066 465 A HN 0.073 nan 8.150 nan 0.000 0.484 466 E N 0.146 120.339 120.200 -0.013 0.000 2.299 466 E HA -0.049 4.302 4.350 0.003 0.000 0.193 466 E C 1.408 177.999 176.600 -0.016 0.000 0.998 466 E CA 0.653 57.045 56.400 -0.013 0.000 0.851 466 E CB 0.015 29.708 29.700 -0.011 0.000 0.795 466 E HN 0.483 nan 8.360 nan 0.000 0.492 467 I N 1.121 121.680 120.570 -0.018 0.000 2.315 467 I HA -0.230 3.942 4.170 0.003 0.000 0.248 467 I C 2.261 178.363 176.117 -0.025 0.000 1.117 467 I CA 1.004 62.291 61.300 -0.022 0.000 1.404 467 I CB -0.975 37.011 38.000 -0.025 0.000 1.071 467 I HN 0.243 nan 8.210 nan 0.000 0.419 468 I N 0.743 121.298 120.570 -0.025 0.000 2.264 468 I HA -0.344 3.828 4.170 0.003 0.000 0.248 468 I C 2.687 178.790 176.117 -0.023 0.000 1.111 468 I CA 1.288 62.572 61.300 -0.027 0.000 1.382 468 I CB -0.371 37.614 38.000 -0.027 0.000 1.060 468 I HN 0.356 nan 8.210 nan 0.000 0.418 469 Q N 0.623 120.412 119.800 -0.019 0.000 2.014 469 Q HA -0.238 4.104 4.340 0.003 0.000 0.207 469 Q C 2.415 178.406 176.000 -0.015 0.000 0.993 469 Q CA 1.703 57.497 55.803 -0.015 0.000 0.850 469 Q CB -0.331 28.398 28.738 -0.013 0.000 0.916 469 Q HN 0.528 nan 8.270 nan 0.000 0.417 470 L N 0.079 121.293 121.223 -0.017 0.000 2.013 470 L HA -0.224 4.118 4.340 0.003 0.000 0.212 470 L C 2.459 179.320 176.870 -0.015 0.000 1.073 470 L CA 1.022 55.853 54.840 -0.015 0.000 0.753 470 L CB -0.833 41.214 42.059 -0.019 0.000 0.890 470 L HN 0.106 nan 8.230 nan 0.000 0.432 471 V N -0.036 119.863 119.914 -0.025 0.000 2.392 471 V HA -0.266 3.856 4.120 0.003 0.000 0.249 471 V C 2.188 178.266 176.094 -0.027 0.000 1.059 471 V CA 1.851 64.131 62.300 -0.033 0.000 1.051 471 V CB -0.866 30.931 31.823 -0.043 0.000 0.658 471 V HN 0.476 nan 8.190 nan 0.000 0.455 472 N N 0.500 119.188 118.700 -0.020 0.000 2.205 472 N HA -0.039 4.702 4.740 0.003 0.000 0.186 472 N C 0.858 176.363 175.510 -0.009 0.000 1.015 472 N CA 1.138 54.179 53.050 -0.016 0.000 0.862 472 N CB -0.413 38.065 38.487 -0.014 0.000 0.986 472 N HN 0.584 nan 8.380 nan 0.000 0.429 473 A N 0.891 123.712 122.820 0.001 0.000 2.313 473 A HA 0.238 4.560 4.320 0.003 0.000 0.261 473 A C 0.719 178.320 177.584 0.029 0.000 1.090 473 A CA -0.423 51.627 52.037 0.021 0.000 0.807 473 A CB 0.659 19.678 19.000 0.031 0.000 1.055 473 A HN 0.120 nan 8.150 nan 0.000 0.492 474 K N -0.408 120.024 120.400 0.053 0.000 2.244 474 K HA 0.127 4.449 4.320 0.003 0.000 0.242 474 K C 0.040 176.693 176.600 0.088 0.000 1.082 474 K CA 0.223 56.507 56.287 -0.006 0.000 0.841 474 K CB -0.077 32.348 32.500 -0.124 0.000 1.129 474 K HN 0.833 nan 8.250 nan 0.000 0.516 475 H N -1.600 117.447 119.070 -0.038 0.000 3.366 475 H HA -0.202 4.356 4.556 0.003 0.000 0.233 475 H C -0.204 175.084 175.328 -0.066 0.000 1.102 475 H CA 1.217 57.239 56.048 -0.043 0.000 1.184 475 H CB -1.212 28.530 29.762 -0.032 0.000 1.216 475 H HN 0.488 nan 8.280 nan 0.000 0.317 476 I N 0.987 121.551 120.570 -0.010 0.000 2.642 476 I HA 0.275 4.446 4.170 0.003 0.000 0.273 476 I C -2.760 173.271 176.117 -0.144 0.000 1.208 476 I CA -1.496 59.760 61.300 -0.072 0.000 1.037 476 I CB 1.521 39.497 38.000 -0.039 0.000 1.253 476 I HN -0.240 nan 8.210 nan 0.000 0.504 477 P HA 0.270 nan 4.420 nan 0.000 0.272 477 P C 0.635 177.722 177.300 -0.355 0.000 1.223 477 P CA -0.144 62.733 63.100 -0.372 0.000 0.784 477 P CB 1.133 32.380 31.700 -0.754 0.000 0.923 478 A N 2.151 124.847 122.820 -0.207 0.000 1.940 478 A HA -0.220 4.101 4.320 0.003 0.000 0.219 478 A C 1.692 179.240 177.584 -0.060 0.000 1.176 478 A CA 1.730 53.708 52.037 -0.097 0.000 0.631 478 A CB -1.784 17.205 19.000 -0.018 0.000 0.814 478 A HN 0.769 nan 8.150 nan 0.000 0.446 479 Y N -1.804 118.493 120.300 -0.006 0.000 2.632 479 Y HA 0.340 4.892 4.550 0.003 0.000 0.301 479 Y C 1.485 177.389 175.900 0.005 0.000 1.172 479 Y CA 1.026 59.127 58.100 0.001 0.000 1.328 479 Y CB -0.262 38.201 38.460 0.006 0.000 1.016 479 Y HN 0.116 nan 8.280 nan 0.000 0.529 480 K N 0.611 120.913 120.400 -0.164 0.000 2.373 480 K HA 0.311 4.632 4.320 0.003 0.000 0.202 480 K C 1.198 177.768 176.600 -0.049 0.000 1.025 480 K CA 0.095 56.330 56.287 -0.087 0.000 1.115 480 K CB -0.262 32.120 32.500 -0.198 0.000 0.858 480 K HN 0.451 nan 8.250 nan 0.000 0.525 481 L N 0.410 121.607 121.223 -0.044 0.000 2.013 481 L HA -0.238 4.104 4.340 0.003 0.000 0.212 481 L C 1.501 178.350 176.870 -0.034 0.000 1.073 481 L CA 1.436 56.252 54.840 -0.041 0.000 0.753 481 L CB -0.230 41.805 42.059 -0.040 0.000 0.890 481 L HN 0.203 nan 8.230 nan 0.000 0.432 482 E N -0.492 119.699 120.200 -0.014 0.000 2.204 482 E HA -0.163 4.189 4.350 0.003 0.000 0.195 482 E C 2.076 178.644 176.600 -0.053 0.000 0.990 482 E CA 1.541 57.919 56.400 -0.038 0.000 0.821 482 E CB -0.299 29.417 29.700 0.027 0.000 0.750 482 E HN 0.398 nan 8.360 nan 0.000 0.477 483 T N 0.113 114.655 114.554 -0.019 0.000 2.951 483 T HA 0.006 4.358 4.350 0.003 0.000 0.268 483 T C 1.482 176.164 174.700 -0.030 0.000 1.073 483 T CA 0.711 62.801 62.100 -0.016 0.000 1.134 483 T CB 0.038 68.908 68.868 0.004 0.000 0.884 483 T HN 0.116 nan 8.240 nan 0.000 0.479 484 L N -0.250 120.951 121.223 -0.037 0.000 2.616 484 L HA 0.426 4.768 4.340 0.003 0.000 0.229 484 L C 0.385 177.230 176.870 -0.042 0.000 1.110 484 L CA 0.104 54.922 54.840 -0.037 0.000 0.884 484 L CB 0.138 42.175 42.059 -0.036 0.000 1.115 484 L HN 0.184 nan 8.230 nan 0.000 0.481 485 I N 0.047 120.584 120.570 -0.056 0.000 2.607 485 I HA 0.072 4.243 4.170 0.003 0.000 0.305 485 I C 1.168 177.239 176.117 -0.077 0.000 0.995 485 I CA -0.388 60.877 61.300 -0.058 0.000 1.148 485 I CB 1.967 39.933 38.000 -0.057 0.000 1.323 485 I HN 0.126 nan 8.210 nan 0.000 0.461 486 E N 1.444 121.609 120.200 -0.058 0.000 2.435 486 E HA 0.049 4.400 4.350 0.003 0.000 0.195 486 E C -0.271 176.289 176.600 -0.068 0.000 1.029 486 E CA 0.525 56.891 56.400 -0.057 0.000 0.865 486 E CB 0.154 29.837 29.700 -0.028 0.000 0.833 486 E HN 0.535 nan 8.360 nan 0.000 0.510 487 T N -0.053 114.460 114.554 -0.069 0.000 2.916 487 T HA 0.225 4.576 4.350 0.003 0.000 0.298 487 T C -0.312 174.356 174.700 -0.052 0.000 1.031 487 T CA -0.661 61.419 62.100 -0.035 0.000 0.993 487 T CB 1.705 70.593 68.868 0.033 0.000 1.045 487 T HN 0.073 nan 8.240 nan 0.000 0.454 488 H N 1.222 120.330 119.070 0.062 0.000 2.267 488 H HA -0.091 4.467 4.556 0.003 0.000 0.297 488 H C 2.220 177.541 175.328 -0.012 0.000 1.080 488 H CA 2.189 58.267 56.048 0.050 0.000 1.278 488 H CB 0.328 30.180 29.762 0.151 0.000 1.365 488 H HN 0.750 nan 8.280 nan 0.000 0.489 489 E N 0.870 121.197 120.200 0.213 0.000 2.070 489 E HA -0.296 4.056 4.350 0.003 0.000 0.197 489 E C 2.414 179.091 176.600 0.128 0.000 1.004 489 E CA 1.300 57.810 56.400 0.183 0.000 0.805 489 E CB -0.024 29.837 29.700 0.267 0.000 0.744 489 E HN 0.316 nan 8.360 nan 0.000 0.451 490 R N -0.350 120.206 120.500 0.094 0.000 2.105 490 R HA -0.129 4.213 4.340 0.003 0.000 0.239 490 R C 2.371 178.667 176.300 -0.007 0.000 1.135 490 R CA 1.563 57.693 56.100 0.051 0.000 0.967 490 R CB -0.551 29.767 30.300 0.031 0.000 0.861 490 R HN 0.289 nan 8.270 nan 0.000 0.442 491 G N -0.006 108.779 108.800 -0.025 0.000 2.446 491 G HA2 -0.226 3.735 3.960 0.003 0.000 0.217 491 G HA3 -0.226 3.735 3.960 0.003 0.000 0.217 491 G C 1.391 176.240 174.900 -0.085 0.000 1.168 491 G CA 0.965 46.034 45.100 -0.052 0.000 0.771 491 G HN 0.234 nan 8.290 nan 0.000 0.551 492 V N 0.748 120.585 119.914 -0.129 0.000 2.343 492 V HA -0.185 3.937 4.120 0.003 0.000 0.247 492 V C 3.013 178.954 176.094 -0.254 0.000 1.051 492 V CA 2.203 64.381 62.300 -0.204 0.000 1.036 492 V CB -0.507 31.133 31.823 -0.306 0.000 0.654 492 V HN 0.486 nan 8.190 nan 0.000 0.451 493 S N -0.301 115.263 115.700 -0.227 0.000 2.359 493 S HA -0.179 4.293 4.470 0.003 0.000 0.224 493 S C 1.940 176.425 174.600 -0.193 0.000 1.035 493 S CA 1.876 59.899 58.200 -0.296 0.000 1.018 493 S CB -0.364 62.797 63.200 -0.065 0.000 0.876 493 S HN 0.512 nan 8.310 nan 0.000 0.448 494 I N 0.862 121.363 120.570 -0.114 0.000 2.286 494 I HA -0.152 4.019 4.170 0.003 0.000 0.248 494 I C 2.797 178.858 176.117 -0.094 0.000 1.115 494 I CA 1.382 62.631 61.300 -0.086 0.000 1.392 494 I CB -0.345 37.619 38.000 -0.059 0.000 1.065 494 I HN 0.322 nan 8.210 nan 0.000 0.418 495 R N 1.165 121.603 120.500 -0.103 0.000 2.096 495 R HA -0.152 4.189 4.340 0.003 0.000 0.235 495 R C 2.427 178.664 176.300 -0.104 0.000 1.127 495 R CA 1.386 57.434 56.100 -0.087 0.000 0.968 495 R CB -0.072 30.183 30.300 -0.074 0.000 0.861 495 R HN 0.233 nan 8.270 nan 0.000 0.440 496 R N -0.124 120.279 120.500 -0.162 0.000 2.081 496 R HA -0.128 4.214 4.340 0.003 0.000 0.235 496 R C 2.455 178.677 176.300 -0.129 0.000 1.131 496 R CA 1.925 57.920 56.100 -0.175 0.000 0.960 496 R CB -0.169 29.952 30.300 -0.299 0.000 0.856 496 R HN 0.399 nan 8.270 nan 0.000 0.436 497 Q N 0.353 120.080 119.800 -0.121 0.000 2.079 497 Q HA -0.094 4.248 4.340 0.003 0.000 0.200 497 Q C 2.199 178.161 176.000 -0.063 0.000 0.974 497 Q CA 1.120 56.873 55.803 -0.084 0.000 0.840 497 Q CB -0.040 28.654 28.738 -0.073 0.000 0.898 497 Q HN 0.326 nan 8.270 nan 0.000 0.430 498 L N 0.122 121.308 121.223 -0.061 0.000 2.017 498 L HA -0.211 4.131 4.340 0.003 0.000 0.208 498 L C 2.353 179.199 176.870 -0.041 0.000 1.073 498 L CA 0.649 55.461 54.840 -0.046 0.000 0.745 498 L CB -0.433 41.599 42.059 -0.044 0.000 0.894 498 L HN 0.279 nan 8.230 nan 0.000 0.432 499 L N -0.652 120.543 121.223 -0.046 0.000 2.042 499 L HA -0.229 4.112 4.340 0.003 0.000 0.210 499 L C 2.738 179.586 176.870 -0.037 0.000 1.076 499 L CA 2.007 56.824 54.840 -0.038 0.000 0.749 499 L CB -0.740 41.293 42.059 -0.044 0.000 0.893 499 L HN 0.205 nan 8.230 nan 0.000 0.432 500 S N -0.487 115.185 115.700 -0.047 0.000 2.372 500 S HA -0.314 4.158 4.470 0.003 0.000 0.227 500 S C 2.050 176.632 174.600 -0.030 0.000 1.044 500 S CA 2.020 60.195 58.200 -0.042 0.000 1.050 500 S CB -0.321 62.848 63.200 -0.051 0.000 0.901 500 S HN 0.606 nan 8.310 nan 0.000 0.447 501 K N 0.307 120.690 120.400 -0.029 0.000 2.280 501 K HA -0.038 4.284 4.320 0.003 0.000 0.202 501 K C 1.780 178.370 176.600 -0.017 0.000 1.047 501 K CA 1.111 57.385 56.287 -0.022 0.000 0.942 501 K CB -0.070 32.417 32.500 -0.022 0.000 0.739 501 K HN 0.402 nan 8.250 nan 0.000 0.457 502 K N 0.467 120.857 120.400 -0.017 0.000 2.404 502 K HA 0.150 4.472 4.320 0.003 0.000 0.194 502 K C 0.045 176.639 176.600 -0.011 0.000 1.023 502 K CA 0.009 56.289 56.287 -0.012 0.000 1.094 502 K CB 0.298 32.792 32.500 -0.011 0.000 0.841 502 K HN 0.036 nan 8.250 nan 0.000 0.523 503 L N 1.213 122.428 121.223 -0.013 0.000 2.312 503 L HA 0.117 4.459 4.340 0.003 0.000 0.281 503 L C 1.616 178.482 176.870 -0.008 0.000 1.070 503 L CA -0.434 54.399 54.840 -0.010 0.000 0.805 503 L CB 1.597 43.648 42.059 -0.013 0.000 1.174 503 L HN 0.090 nan 8.230 nan 0.000 0.434 504 S N 0.640 116.337 115.700 -0.005 0.000 2.419 504 S HA -0.161 4.311 4.470 0.003 0.000 0.233 504 S C 0.697 175.295 174.600 -0.002 0.000 1.016 504 S CA 0.752 58.951 58.200 -0.003 0.000 0.974 504 S CB -0.130 63.070 63.200 -0.001 0.000 0.786 504 S HN 0.729 nan 8.310 nan 0.000 0.492 505 E N 1.562 121.760 120.200 -0.002 0.000 2.593 505 E HA 0.333 4.684 4.350 0.003 0.000 0.232 505 E C -2.398 174.198 176.600 -0.007 0.000 1.026 505 E CA -2.466 53.934 56.400 -0.001 0.000 0.772 505 E CB 1.211 30.914 29.700 0.005 0.000 1.310 505 E HN 0.123 nan 8.360 nan 0.000 0.413 506 P HA -0.182 nan 4.420 nan 0.000 0.220 506 P C 0.977 178.261 177.300 -0.027 0.000 1.144 506 P CA 1.123 64.211 63.100 -0.020 0.000 0.800 506 P CB 0.235 31.924 31.700 -0.019 0.000 0.772 507 S N -1.928 113.759 115.700 -0.022 0.000 2.575 507 S HA 0.007 4.479 4.470 0.003 0.000 0.215 507 S C 1.826 176.407 174.600 -0.031 0.000 0.966 507 S CA 0.429 58.609 58.200 -0.034 0.000 0.911 507 S CB -1.151 62.034 63.200 -0.025 0.000 0.780 507 S HN 0.188 nan 8.310 nan 0.000 0.514 508 S N 2.959 118.653 115.700 -0.011 0.000 2.387 508 S HA -0.078 4.393 4.470 0.003 0.000 0.230 508 S C 1.607 176.206 174.600 -0.002 0.000 1.035 508 S CA 1.124 59.330 58.200 0.010 0.000 1.014 508 S CB -1.080 62.127 63.200 0.012 0.000 0.836 508 S HN 0.593 nan 8.310 nan 0.000 0.466 509 L N 1.349 122.550 121.223 -0.036 0.000 2.622 509 L HA 0.022 4.364 4.340 0.003 0.000 0.233 509 L C 2.823 179.641 176.870 -0.087 0.000 1.156 509 L CA 0.649 55.458 54.840 -0.052 0.000 0.866 509 L CB -0.715 41.300 42.059 -0.074 0.000 0.980 509 L HN 0.463 nan 8.230 nan 0.000 0.448 510 Q N 0.455 120.164 119.800 -0.152 0.000 2.112 510 Q HA -0.234 4.108 4.340 0.003 0.000 0.206 510 Q C 1.250 176.952 176.000 -0.497 0.000 0.987 510 Q CA 1.996 57.586 55.803 -0.354 0.000 0.858 510 Q CB -0.030 28.395 28.738 -0.522 0.000 0.905 510 Q HN 0.600 nan 8.270 nan 0.000 0.420 511 Y N -0.684 119.614 120.300 -0.003 0.000 2.485 511 Y HA 0.181 4.732 4.550 0.003 0.000 0.260 511 Y C -0.231 175.647 175.900 -0.036 0.000 1.173 511 Y CA -0.727 57.366 58.100 -0.013 0.000 1.252 511 Y CB 0.785 39.238 38.460 -0.012 0.000 1.123 511 Y HN 0.094 nan 8.280 nan 0.000 0.524 512 L N 4.747 125.991 121.223 0.036 0.000 2.282 512 L HA 0.433 4.775 4.340 0.003 0.000 0.287 512 L C -2.372 174.459 176.870 -0.065 0.000 1.075 512 L CA -2.700 52.124 54.840 -0.025 0.000 0.839 512 L CB 0.064 42.106 42.059 -0.027 0.000 1.219 512 L HN -0.161 nan 8.230 nan 0.000 0.434 513 P HA 0.054 nan 4.420 nan 0.000 0.269 513 P C -0.896 176.163 177.300 -0.401 0.000 1.215 513 P CA 0.332 63.234 63.100 -0.330 0.000 0.780 513 P CB 0.607 31.988 31.700 -0.532 0.000 0.898 514 Y N -1.429 118.742 120.300 -0.216 0.000 2.633 514 Y HA 0.369 4.921 4.550 0.003 0.000 0.298 514 Y C 0.512 176.673 175.900 0.436 0.000 0.951 514 Y CA -0.640 57.544 58.100 0.141 0.000 1.079 514 Y CB -0.044 38.475 38.460 0.098 0.000 1.430 514 Y HN 0.019 nan 8.280 nan 0.000 0.590 515 R N 2.744 123.007 120.500 -0.395 0.000 2.582 515 R HA 0.154 4.496 4.340 0.003 0.000 0.271 515 R C -0.556 175.812 176.300 0.113 0.000 1.078 515 R CA 0.302 56.253 56.100 -0.249 0.000 1.127 515 R CB 0.109 30.175 30.300 -0.390 0.000 1.038 515 R HN 0.292 nan 8.270 nan 0.000 0.500 516 D N 0.828 121.290 120.400 0.104 0.000 2.697 516 D HA -0.259 4.383 4.640 0.003 0.000 0.238 516 D C -1.137 175.224 176.300 0.102 0.000 1.152 516 D CA 1.276 55.331 54.000 0.090 0.000 0.666 516 D CB -1.010 39.821 40.800 0.051 0.000 1.037 516 D HN 0.418 nan 8.370 nan 0.000 0.423 517 Y N 0.335 120.606 120.300 -0.048 0.000 2.492 517 Y HA 0.352 4.904 4.550 0.003 0.000 0.346 517 Y C -0.201 175.490 175.900 -0.348 0.000 0.997 517 Y CA -1.349 56.567 58.100 -0.307 0.000 1.025 517 Y CB 1.288 39.433 38.460 -0.524 0.000 1.263 517 Y HN -0.139 nan 8.280 nan 0.000 0.454 518 N N 4.375 122.396 118.700 -1.132 0.000 2.671 518 N HA 0.075 4.817 4.740 0.003 0.000 0.274 518 N C -0.245 174.830 175.510 -0.724 0.000 1.188 518 N CA 0.245 52.849 53.050 -0.744 0.000 1.065 518 N CB -0.027 38.099 38.487 -0.603 0.000 1.415 518 N HN 0.665 nan 8.380 nan 0.000 0.511 519 Y N 0.283 120.439 120.300 -0.240 0.000 2.509 519 Y HA -0.153 4.399 4.550 0.003 0.000 0.293 519 Y C 2.522 178.152 175.900 -0.451 0.000 1.133 519 Y CA 0.597 58.600 58.100 -0.163 0.000 1.283 519 Y CB -0.013 38.452 38.460 0.008 0.000 1.001 519 Y HN 0.561 nan 8.280 nan 0.000 0.555 520 S N -0.115 115.279 115.700 -0.510 0.000 2.370 520 S HA -0.201 4.270 4.470 0.003 0.000 0.226 520 S C 1.749 176.231 174.600 -0.196 0.000 1.033 520 S CA 1.361 59.262 58.200 -0.497 0.000 1.011 520 S CB -0.696 62.370 63.200 -0.223 0.000 0.852 520 S HN 0.291 nan 8.310 nan 0.000 0.457 521 L N 0.986 122.108 121.223 -0.169 0.000 2.313 521 L HA 0.225 4.566 4.340 0.003 0.000 0.214 521 L C 2.454 179.297 176.870 -0.046 0.000 1.119 521 L CA 0.579 55.359 54.840 -0.100 0.000 0.809 521 L CB -0.752 41.230 42.059 -0.129 0.000 0.933 521 L HN 0.248 nan 8.230 nan 0.000 0.449 522 V N -1.395 118.507 119.914 -0.021 0.000 2.374 522 V HA -0.043 4.078 4.120 0.003 0.000 0.241 522 V C 1.304 177.454 176.094 0.093 0.000 1.034 522 V CA 0.528 62.872 62.300 0.073 0.000 1.037 522 V CB -0.232 31.706 31.823 0.192 0.000 0.682 522 V HN 0.215 nan 8.190 nan 0.000 0.463 523 M N 0.811 120.475 119.600 0.106 0.000 2.251 523 M HA 0.399 4.881 4.480 0.003 0.000 0.346 523 M C 1.112 177.475 176.300 0.104 0.000 1.499 523 M CA 1.208 56.587 55.300 0.133 0.000 1.128 523 M CB 0.338 33.061 32.600 0.205 0.000 1.809 523 M HN 0.430 nan 8.290 nan 0.000 0.464 524 G N 1.987 110.841 108.800 0.090 0.000 2.201 524 G HA2 -0.141 3.821 3.960 0.003 0.000 0.212 524 G HA3 -0.141 3.821 3.960 0.003 0.000 0.212 524 G C 0.388 175.317 174.900 0.049 0.000 0.994 524 G CA 0.189 45.331 45.100 0.071 0.000 0.644 524 G HN 0.858 nan 8.290 nan 0.000 0.508 525 A N -2.079 120.769 122.820 0.046 0.000 2.189 525 A HA 0.520 4.842 4.320 0.003 0.000 0.177 525 A C 1.605 179.208 177.584 0.032 0.000 1.745 525 A CA 1.711 53.767 52.037 0.032 0.000 1.284 525 A CB -0.312 18.701 19.000 0.021 0.000 1.508 525 A HN 0.876 nan 8.150 nan 0.000 0.440 526 C N -1.174 118.153 119.300 0.046 0.000 3.270 526 C HA 0.579 5.040 4.460 0.003 0.000 0.369 526 C C 0.590 175.616 174.990 0.060 0.000 1.326 526 C CA 0.069 59.117 59.018 0.049 0.000 1.846 526 C CB -0.525 27.247 27.740 0.052 0.000 2.534 526 C HN 0.697 nan 8.230 nan 0.000 0.649 527 C N 0.902 120.248 119.300 0.076 0.000 3.302 527 C HA 0.585 5.047 4.460 0.003 0.000 0.347 527 C C -1.916 173.124 174.990 0.083 0.000 1.218 527 C CA -0.279 58.786 59.018 0.078 0.000 1.234 527 C CB 0.949 28.751 27.740 0.104 0.000 1.551 527 C HN 0.514 nan 8.230 nan 0.000 0.501 528 E N 1.708 121.944 120.200 0.062 0.000 2.281 528 E HA 0.533 4.885 4.350 0.003 0.000 0.262 528 E C -0.156 176.483 176.600 0.065 0.000 0.933 528 E CA -0.431 56.005 56.400 0.060 0.000 0.809 528 E CB 0.622 30.330 29.700 0.013 0.000 1.242 528 E HN 0.614 nan 8.360 nan 0.000 0.418 529 N N 0.024 118.775 118.700 0.086 0.000 2.705 529 N HA -0.146 4.596 4.740 0.003 0.000 0.255 529 N C -1.182 174.362 175.510 0.056 0.000 1.008 529 N CA 0.318 53.418 53.050 0.083 0.000 0.742 529 N CB -0.923 37.611 38.487 0.077 0.000 0.906 529 N HN 0.229 nan 8.380 nan 0.000 0.541 530 V N 1.688 121.639 119.914 0.062 0.000 2.572 530 V HA 0.057 4.179 4.120 0.003 0.000 0.291 530 V C 1.936 178.031 176.094 0.002 0.000 1.039 530 V CA 0.287 62.627 62.300 0.067 0.000 1.055 530 V CB 0.904 32.810 31.823 0.139 0.000 0.969 530 V HN 0.366 nan 8.190 nan 0.000 0.482 531 I N 1.367 121.949 120.570 0.019 0.000 4.154 531 I HA 0.744 4.916 4.170 0.003 0.000 0.334 531 I C 0.688 176.806 176.117 0.000 0.000 1.371 531 I CA 0.312 61.588 61.300 -0.040 0.000 1.110 531 I CB 0.473 38.445 38.000 -0.046 0.000 1.085 531 I HN 0.741 nan 8.210 nan 0.000 0.398 532 G N 1.654 110.535 108.800 0.136 0.000 2.332 532 G HA2 0.168 4.130 3.960 0.003 0.000 0.265 532 G HA3 0.168 4.130 3.960 0.003 0.000 0.265 532 G C -1.827 173.205 174.900 0.221 0.000 1.329 532 G CA -0.260 44.980 45.100 0.232 0.000 0.949 532 G HN 0.434 nan 8.290 nan 0.000 0.476 533 Y N -2.428 117.882 120.300 0.018 0.000 2.588 533 Y HA 0.872 5.424 4.550 0.003 0.000 0.343 533 Y C -0.500 175.358 175.900 -0.071 0.000 1.065 533 Y CA -1.878 56.144 58.100 -0.131 0.000 1.038 533 Y CB 2.029 40.209 38.460 -0.465 0.000 1.297 533 Y HN 0.750 nan 8.280 nan 0.000 0.467 534 M N 4.027 123.697 119.600 0.117 0.000 2.044 534 M HA 0.585 5.067 4.480 0.003 0.000 0.333 534 M C -2.987 173.389 176.300 0.127 0.000 1.004 534 M CA -2.750 52.591 55.300 0.069 0.000 0.954 534 M CB 0.769 33.395 32.600 0.043 0.000 1.468 534 M HN 0.496 nan 8.290 nan 0.000 0.414 535 P HA 0.325 nan 4.420 nan 0.000 0.276 535 P C -1.217 176.125 177.300 0.070 0.000 1.235 535 P CA -0.192 62.987 63.100 0.132 0.000 0.772 535 P CB 0.442 32.223 31.700 0.135 0.000 0.871 536 I N 4.804 125.407 120.570 0.055 0.000 2.410 536 I HA 0.287 4.459 4.170 0.003 0.000 0.286 536 I C -2.174 173.963 176.117 0.033 0.000 1.009 536 I CA -2.997 58.326 61.300 0.038 0.000 1.111 536 I CB 1.076 39.096 38.000 0.033 0.000 1.262 536 I HN 0.164 nan 8.210 nan 0.000 0.443 537 P HA 0.080 nan 4.420 nan 0.000 0.265 537 P C -0.599 176.714 177.300 0.021 0.000 1.187 537 P CA 0.039 63.153 63.100 0.023 0.000 0.766 537 P CB 0.655 32.366 31.700 0.019 0.000 0.820 538 V N 2.938 122.864 119.914 0.020 0.000 2.444 538 V HA 0.673 4.795 4.120 0.003 0.000 0.294 538 V C 0.651 176.755 176.094 0.017 0.000 1.022 538 V CA -0.273 62.037 62.300 0.018 0.000 0.850 538 V CB 1.696 33.529 31.823 0.017 0.000 0.992 538 V HN 0.777 nan 8.190 nan 0.000 0.426 539 G N 2.410 111.220 108.800 0.016 0.000 2.644 539 G HA2 0.695 4.657 3.960 0.003 0.000 0.307 539 G HA3 0.695 4.657 3.960 0.003 0.000 0.307 539 G C -1.466 173.445 174.900 0.018 0.000 1.250 539 G CA -0.742 44.368 45.100 0.016 0.000 0.996 539 G HN 0.645 nan 8.290 nan 0.000 0.489 540 V N -0.367 119.558 119.914 0.019 0.000 2.604 540 V HA 0.812 4.933 4.120 0.003 0.000 0.305 540 V C -0.324 175.784 176.094 0.025 0.000 1.043 540 V CA -0.466 61.847 62.300 0.023 0.000 0.888 540 V CB 1.472 33.310 31.823 0.025 0.000 0.995 540 V HN 1.328 nan 8.190 nan 0.000 0.429 541 A N 4.440 127.278 122.820 0.029 0.000 2.343 541 A HA 1.044 5.366 4.320 0.003 0.000 0.316 541 A C 0.104 177.713 177.584 0.042 0.000 1.104 541 A CA 0.198 52.253 52.037 0.031 0.000 0.768 541 A CB 1.392 20.408 19.000 0.026 0.000 1.213 541 A HN 2.161 nan 8.150 nan 0.000 0.456 542 G N 1.508 110.331 108.800 0.039 0.000 2.341 542 G HA2 0.477 4.439 3.960 0.003 0.000 0.293 542 G HA3 0.477 4.439 3.960 0.003 0.000 0.293 542 G C -3.429 171.490 174.900 0.033 0.000 1.298 542 G CA -0.449 44.679 45.100 0.047 0.000 0.868 542 G HN 0.708 nan 8.290 nan 0.000 0.540 543 P HA 0.436 nan 4.420 nan 0.000 0.276 543 P C -0.594 176.739 177.300 0.054 0.000 1.230 543 P CA -0.358 62.764 63.100 0.037 0.000 0.776 543 P CB 1.723 33.428 31.700 0.008 0.000 0.888 544 L N 4.984 126.267 121.223 0.100 0.000 2.283 544 L HA 0.222 4.563 4.340 0.003 0.000 0.287 544 L C -0.501 176.445 176.870 0.126 0.000 1.073 544 L CA -0.314 54.600 54.840 0.123 0.000 0.822 544 L CB -0.369 41.794 42.059 0.174 0.000 1.186 544 L HN 0.363 nan 8.230 nan 0.000 0.436 545 C N 6.528 125.871 119.300 0.072 0.000 2.252 545 C HA 0.502 4.964 4.460 0.003 0.000 0.342 545 C C 0.014 175.049 174.990 0.076 0.000 1.110 545 C CA -0.663 58.380 59.018 0.042 0.000 1.581 545 C CB -1.131 26.619 27.740 0.017 0.000 2.087 545 C HN 0.694 nan 8.230 nan 0.000 0.500 546 L N 4.140 125.436 121.223 0.122 0.000 2.409 546 L HA 0.469 4.810 4.340 0.003 0.000 0.272 546 L C -0.073 176.886 176.870 0.149 0.000 0.980 546 L CA 0.498 55.439 54.840 0.167 0.000 0.826 546 L CB 0.990 43.219 42.059 0.283 0.000 1.268 546 L HN 0.657 nan 8.230 nan 0.000 0.407 547 D N 4.320 124.779 120.400 0.098 0.000 2.692 547 D HA -0.256 4.386 4.640 0.003 0.000 0.233 547 D C 0.309 176.634 176.300 0.041 0.000 1.172 547 D CA 1.321 55.365 54.000 0.074 0.000 0.636 547 D CB -0.404 40.453 40.800 0.095 0.000 1.028 547 D HN 0.966 nan 8.370 nan 0.000 0.419 548 E N -2.565 117.644 120.200 0.016 0.000 3.628 548 E HA -0.268 4.083 4.350 0.003 0.000 0.309 548 E C 0.071 176.632 176.600 -0.065 0.000 0.839 548 E CA 1.288 57.678 56.400 -0.016 0.000 1.123 548 E CB -0.601 29.095 29.700 -0.008 0.000 1.568 548 E HN 0.510 nan 8.360 nan 0.000 0.440 549 K N 0.310 120.646 120.400 -0.108 0.000 2.306 549 K HA 0.546 4.868 4.320 0.003 0.000 0.236 549 K C -0.395 175.979 176.600 -0.376 0.000 1.013 549 K CA -0.670 55.440 56.287 -0.295 0.000 0.857 549 K CB 1.487 33.712 32.500 -0.458 0.000 1.214 549 K HN -0.046 nan 8.250 nan 0.000 0.449 550 E N 1.260 121.148 120.200 -0.519 0.000 2.191 550 E HA 0.314 4.666 4.350 0.003 0.000 0.263 550 E C -1.296 175.009 176.600 -0.491 0.000 0.881 550 E CA -0.457 55.730 56.400 -0.355 0.000 0.757 550 E CB 1.213 30.808 29.700 -0.175 0.000 1.147 550 E HN 0.270 nan 8.360 nan 0.000 0.414 551 F N 1.344 121.295 119.950 0.002 0.000 2.480 551 F HA 0.288 4.817 4.527 0.003 0.000 0.329 551 F C 0.459 176.260 175.800 0.002 0.000 1.091 551 F CA -1.033 56.968 58.000 0.001 0.000 0.972 551 F CB 1.639 40.640 39.000 0.002 0.000 1.150 551 F HN 0.113 nan 8.300 nan 0.000 0.467 552 Q N 2.905 122.827 119.800 0.202 0.000 2.400 552 Q HA 0.351 4.693 4.340 0.003 0.000 0.255 552 Q C -0.859 175.205 176.000 0.107 0.000 1.008 552 Q CA -0.510 55.360 55.803 0.112 0.000 0.841 552 Q CB 1.896 30.677 28.738 0.071 0.000 1.220 552 Q HN 0.383 nan 8.270 nan 0.000 0.474 553 V N 5.794 125.758 119.914 0.083 0.000 2.385 553 V HA 0.264 4.386 4.120 0.003 0.000 0.269 553 V C -1.909 174.204 176.094 0.031 0.000 1.043 553 V CA -1.510 60.819 62.300 0.048 0.000 0.906 553 V CB 0.981 32.823 31.823 0.032 0.000 0.995 553 V HN 0.519 nan 8.190 nan 0.000 0.467 554 P HA 0.389 nan 4.420 nan 0.000 0.281 554 P C -0.969 176.341 177.300 0.017 0.000 1.252 554 P CA -0.360 62.752 63.100 0.020 0.000 0.778 554 P CB 1.024 32.734 31.700 0.016 0.000 0.895 555 M N 2.505 122.115 119.600 0.016 0.000 2.165 555 M HA 0.457 4.939 4.480 0.003 0.000 0.283 555 M C -0.448 175.861 176.300 0.015 0.000 0.978 555 M CA -0.652 54.657 55.300 0.014 0.000 0.948 555 M CB 2.539 35.143 32.600 0.006 0.000 1.599 555 M HN 0.278 nan 8.290 nan 0.000 0.450 556 A N 2.897 125.728 122.820 0.019 0.000 2.269 556 A HA 0.870 5.192 4.320 0.003 0.000 0.302 556 A C -0.296 177.297 177.584 0.016 0.000 1.266 556 A CA -0.035 52.014 52.037 0.020 0.000 0.894 556 A CB 0.258 19.273 19.000 0.026 0.000 1.147 556 A HN 0.777 nan 8.150 nan 0.000 0.537 557 T N 0.614 115.177 114.554 0.014 0.000 2.786 557 T HA 0.478 4.829 4.350 0.003 0.000 0.316 557 T C 0.565 175.273 174.700 0.012 0.000 1.503 557 T CA 0.103 62.210 62.100 0.011 0.000 1.019 557 T CB 1.540 70.412 68.868 0.007 0.000 1.415 557 T HN 0.751 nan 8.240 nan 0.000 0.496 558 T N -2.499 112.061 114.554 0.010 0.000 3.084 558 T HA 0.308 4.660 4.350 0.003 0.000 0.270 558 T C 0.216 174.921 174.700 0.009 0.000 1.008 558 T CA -0.314 61.792 62.100 0.009 0.000 0.900 558 T CB 0.092 68.965 68.868 0.008 0.000 1.084 558 T HN 0.628 nan 8.240 nan 0.000 0.538 559 E N 1.763 121.969 120.200 0.010 0.000 2.044 559 E HA 0.493 4.845 4.350 0.003 0.000 0.282 559 E C 0.624 177.234 176.600 0.017 0.000 1.031 559 E CA -0.700 55.708 56.400 0.014 0.000 0.824 559 E CB 0.203 29.915 29.700 0.019 0.000 1.076 559 E HN 0.460 nan 8.360 nan 0.000 0.395 560 G N 2.710 111.518 108.800 0.014 0.000 2.414 560 G HA2 0.038 3.999 3.960 0.003 0.000 0.236 560 G HA3 0.038 3.999 3.960 0.003 0.000 0.236 560 G C 0.585 175.497 174.900 0.020 0.000 1.293 560 G CA 0.030 45.138 45.100 0.014 0.000 0.869 560 G HN 0.957 nan 8.290 nan 0.000 0.556 561 C N 0.790 120.103 119.300 0.021 0.000 5.538 561 C HA -0.200 4.262 4.460 0.003 0.000 0.254 561 C C 2.353 177.370 174.990 0.044 0.000 1.712 561 C CA 0.634 59.669 59.018 0.028 0.000 1.530 561 C CB -2.001 25.754 27.740 0.025 0.000 2.410 561 C HN 0.858 nan 8.230 nan 0.000 0.564 562 L N 1.608 122.859 121.223 0.047 0.000 1.994 562 L HA -0.050 4.291 4.340 0.003 0.000 0.208 562 L C 2.284 179.180 176.870 0.043 0.000 1.071 562 L CA 2.706 57.582 54.840 0.060 0.000 0.745 562 L CB -0.614 41.469 42.059 0.039 0.000 0.892 562 L HN 0.340 nan 8.230 nan 0.000 0.431 563 V N 0.136 120.067 119.914 0.028 0.000 2.358 563 V HA -0.255 3.866 4.120 0.003 0.000 0.246 563 V C 2.814 178.925 176.094 0.028 0.000 1.047 563 V CA 1.542 63.855 62.300 0.023 0.000 1.035 563 V CB -1.432 30.402 31.823 0.018 0.000 0.658 563 V HN 0.614 nan 8.190 nan 0.000 0.452 564 A N -0.516 122.321 122.820 0.029 0.000 1.908 564 A HA -0.258 4.063 4.320 0.003 0.000 0.218 564 A C 2.576 180.182 177.584 0.037 0.000 1.181 564 A CA 2.380 54.434 52.037 0.028 0.000 0.627 564 A CB -0.843 18.171 19.000 0.023 0.000 0.818 564 A HN 0.486 nan 8.150 nan 0.000 0.445 565 S N -1.093 114.637 115.700 0.051 0.000 2.356 565 S HA -0.141 4.330 4.470 0.003 0.000 0.223 565 S C 2.076 176.717 174.600 0.068 0.000 1.032 565 S CA 2.202 60.442 58.200 0.067 0.000 1.005 565 S CB -0.638 62.622 63.200 0.100 0.000 0.867 565 S HN 0.620 nan 8.310 nan 0.000 0.449 566 T N 1.930 116.521 114.554 0.062 0.000 2.746 566 T HA -0.082 4.270 4.350 0.003 0.000 0.267 566 T C 1.768 176.489 174.700 0.035 0.000 1.039 566 T CA 1.583 63.709 62.100 0.042 0.000 1.142 566 T CB -0.708 68.169 68.868 0.015 0.000 0.866 566 T HN 0.503 nan 8.240 nan 0.000 0.444 567 N N 1.068 119.788 118.700 0.033 0.000 2.120 567 N HA -0.086 4.656 4.740 0.003 0.000 0.188 567 N C 1.940 177.468 175.510 0.030 0.000 1.024 567 N CA 1.086 54.154 53.050 0.030 0.000 0.852 567 N CB -0.185 38.318 38.487 0.026 0.000 1.003 567 N HN 0.253 nan 8.380 nan 0.000 0.424 568 R N -0.301 120.218 120.500 0.032 0.000 2.081 568 R HA -0.063 4.279 4.340 0.003 0.000 0.235 568 R C 2.022 178.340 176.300 0.031 0.000 1.131 568 R CA 1.577 57.695 56.100 0.031 0.000 0.960 568 R CB -0.784 29.537 30.300 0.034 0.000 0.856 568 R HN 0.344 nan 8.270 nan 0.000 0.436 569 G N 0.245 109.066 108.800 0.035 0.000 2.422 569 G HA2 -0.260 3.701 3.960 0.003 0.000 0.218 569 G HA3 -0.260 3.701 3.960 0.003 0.000 0.218 569 G C 1.600 176.516 174.900 0.027 0.000 1.146 569 G CA 0.883 46.002 45.100 0.032 0.000 0.769 569 G HN 0.412 nan 8.290 nan 0.000 0.547 570 C N -0.190 119.128 119.300 0.030 0.000 2.425 570 C HA 0.064 4.526 4.460 0.003 0.000 0.277 570 C C 2.844 177.850 174.990 0.026 0.000 1.280 570 C CA 0.896 59.932 59.018 0.031 0.000 1.744 570 C CB -0.641 27.121 27.740 0.036 0.000 1.989 570 C HN 0.491 nan 8.230 nan 0.000 0.491 571 R N 1.790 122.304 120.500 0.024 0.000 2.073 571 R HA -0.058 4.284 4.340 0.003 0.000 0.234 571 R C 2.166 178.477 176.300 0.018 0.000 1.134 571 R CA 2.173 58.285 56.100 0.020 0.000 0.952 571 R CB -0.838 29.474 30.300 0.019 0.000 0.850 571 R HN 0.433 nan 8.270 nan 0.000 0.433 572 A N 0.364 123.195 122.820 0.018 0.000 1.902 572 A HA -0.109 4.213 4.320 0.003 0.000 0.217 572 A C 2.333 179.925 177.584 0.013 0.000 1.181 572 A CA 1.708 53.754 52.037 0.015 0.000 0.623 572 A CB -0.640 18.368 19.000 0.014 0.000 0.818 572 A HN 0.378 nan 8.150 nan 0.000 0.443 573 I N -0.337 120.241 120.570 0.014 0.000 2.226 573 I HA -0.214 3.958 4.170 0.003 0.000 0.245 573 I C 2.669 178.796 176.117 0.016 0.000 1.100 573 I CA 1.182 62.489 61.300 0.013 0.000 1.374 573 I CB -0.563 37.446 38.000 0.015 0.000 1.057 573 I HN 0.409 nan 8.210 nan 0.000 0.413 574 G N 0.755 109.566 108.800 0.018 0.000 2.408 574 G HA2 -0.159 3.803 3.960 0.003 0.000 0.217 574 G HA3 -0.159 3.803 3.960 0.003 0.000 0.217 574 G C 1.662 176.569 174.900 0.012 0.000 1.150 574 G CA 0.341 45.450 45.100 0.015 0.000 0.776 574 G HN 0.289 nan 8.290 nan 0.000 0.542 575 L N 0.656 121.886 121.223 0.013 0.000 2.395 575 L HA 0.140 4.481 4.340 0.003 0.000 0.218 575 L C 2.544 179.422 176.870 0.013 0.000 1.130 575 L CA 0.519 55.366 54.840 0.012 0.000 0.826 575 L CB 0.076 42.142 42.059 0.012 0.000 0.941 575 L HN 0.301 nan 8.230 nan 0.000 0.451 576 G N -1.390 107.419 108.800 0.015 0.000 3.371 576 G HA2 0.330 4.291 3.960 0.003 0.000 0.248 576 G HA3 0.330 4.291 3.960 0.003 0.000 0.248 576 G C 1.155 176.067 174.900 0.019 0.000 1.161 576 G CA 0.382 45.492 45.100 0.017 0.000 0.796 576 G HN 0.401 nan 8.290 nan 0.000 0.539 577 G N -1.237 107.572 108.800 0.016 0.000 2.143 577 G HA2 0.286 4.248 3.960 0.003 0.000 0.249 577 G HA3 0.286 4.248 3.960 0.003 0.000 0.249 577 G C 0.922 175.832 174.900 0.018 0.000 0.981 577 G CA 0.499 45.608 45.100 0.016 0.000 0.665 577 G HN 2.124 nan 8.290 nan 0.000 0.528 578 G N -1.477 107.334 108.800 0.019 0.000 2.712 578 G HA2 0.488 4.450 3.960 0.003 0.000 0.683 578 G HA3 0.488 4.450 3.960 0.003 0.000 0.683 578 G C 0.097 175.013 174.900 0.027 0.000 1.320 578 G CA 0.744 45.858 45.100 0.024 0.000 0.847 578 G HN 2.232 nan 8.290 nan 0.000 0.553 579 A N -0.334 122.506 122.820 0.035 0.000 2.299 579 A HA 0.975 5.297 4.320 0.003 0.000 0.332 579 A C 0.342 177.951 177.584 0.043 0.000 1.131 579 A CA 0.444 52.499 52.037 0.031 0.000 0.844 579 A CB 1.689 20.704 19.000 0.027 0.000 1.251 579 A HN 1.929 nan 8.150 nan 0.000 0.486 580 S N 0.028 115.752 115.700 0.039 0.000 2.538 580 S HA 0.742 5.214 4.470 0.003 0.000 0.288 580 S C -0.400 174.224 174.600 0.039 0.000 1.108 580 S CA -0.327 57.900 58.200 0.045 0.000 0.971 580 S CB 1.594 64.823 63.200 0.048 0.000 1.041 580 S HN 1.339 nan 8.310 nan 0.000 0.483 581 S N 2.660 118.384 115.700 0.039 0.000 2.595 581 S HA 0.853 5.325 4.470 0.003 0.000 0.281 581 S C -1.425 173.190 174.600 0.025 0.000 1.117 581 S CA -1.080 57.137 58.200 0.029 0.000 0.873 581 S CB 1.625 64.839 63.200 0.023 0.000 1.108 581 S HN 0.522 nan 8.310 nan 0.000 0.477 582 R N 0.610 121.120 120.500 0.016 0.000 2.626 582 R HA 0.504 4.846 4.340 0.003 0.000 0.274 582 R C -1.669 174.633 176.300 0.002 0.000 1.031 582 R CA -0.677 55.430 56.100 0.011 0.000 0.898 582 R CB 1.834 32.140 30.300 0.010 0.000 1.222 582 R HN 0.613 nan 8.270 nan 0.000 0.455 583 V N 4.710 124.624 119.914 0.000 0.000 2.461 583 V HA 0.201 4.322 4.120 0.003 0.000 0.275 583 V C 1.516 177.604 176.094 -0.010 0.000 1.047 583 V CA -0.065 62.231 62.300 -0.006 0.000 0.955 583 V CB 1.182 33.002 31.823 -0.005 0.000 0.988 583 V HN 0.616 nan 8.190 nan 0.000 0.471 584 L N 4.116 125.329 121.223 -0.018 0.000 2.354 584 L HA 0.525 4.867 4.340 0.003 0.000 0.212 584 L C 0.844 177.697 176.870 -0.027 0.000 1.091 584 L CA 0.762 55.587 54.840 -0.026 0.000 0.828 584 L CB 0.023 42.058 42.059 -0.040 0.000 0.973 584 L HN 0.745 nan 8.230 nan 0.000 0.461 585 A N -0.661 122.144 122.820 -0.024 0.000 2.608 585 A HA 0.591 4.913 4.320 0.003 0.000 0.292 585 A C -1.958 175.618 177.584 -0.012 0.000 1.066 585 A CA -0.413 51.611 52.037 -0.021 0.000 0.676 585 A CB 1.703 20.683 19.000 -0.034 0.000 1.277 585 A HN -0.037 nan 8.150 nan 0.000 0.413 586 D N -0.425 119.973 120.400 -0.004 0.000 2.613 586 D HA 0.551 5.193 4.640 0.003 0.000 0.230 586 D C -0.558 175.751 176.300 0.016 0.000 1.365 586 D CA 0.883 54.886 54.000 0.004 0.000 0.976 586 D CB 1.426 42.229 40.800 0.005 0.000 1.415 586 D HN 1.464 nan 8.370 nan 0.000 0.589 587 G N 2.542 111.355 108.800 0.020 0.000 2.193 587 G HA2 0.392 4.354 3.960 0.003 0.000 0.305 587 G HA3 0.392 4.354 3.960 0.003 0.000 0.305 587 G C -0.892 174.037 174.900 0.048 0.000 1.427 587 G CA -0.905 44.218 45.100 0.038 0.000 1.137 587 G HN 0.365 nan 8.290 nan 0.000 0.576 588 M N 2.497 122.137 119.600 0.068 0.000 2.240 588 M HA 0.697 5.179 4.480 0.003 0.000 0.333 588 M C 0.798 177.164 176.300 0.109 0.000 1.110 588 M CA -0.192 55.156 55.300 0.078 0.000 1.173 588 M CB 0.803 33.452 32.600 0.081 0.000 1.458 588 M HN 0.814 nan 8.290 nan 0.000 0.458 589 T N 1.686 116.305 114.554 0.109 0.000 2.916 589 T HA 0.889 5.241 4.350 0.003 0.000 0.292 589 T C -1.009 173.793 174.700 0.170 0.000 1.064 589 T CA -1.018 61.169 62.100 0.145 0.000 1.011 589 T CB 1.719 70.644 68.868 0.095 0.000 1.152 589 T HN 0.754 nan 8.240 nan 0.000 0.510 590 R N -0.294 120.351 120.500 0.242 0.000 2.548 590 R HA 0.677 5.018 4.340 0.003 0.000 0.280 590 R C -0.647 175.856 176.300 0.338 0.000 1.061 590 R CA -0.435 55.808 56.100 0.238 0.000 0.915 590 R CB 1.762 32.180 30.300 0.197 0.000 1.210 590 R HN 1.165 nan 8.270 nan 0.000 0.442 591 G N 4.403 113.393 108.800 0.317 0.000 3.749 591 G HA2 0.407 4.369 3.960 0.003 0.000 0.339 591 G HA3 0.407 4.369 3.960 0.003 0.000 0.339 591 G C -2.696 172.445 174.900 0.401 0.000 1.513 591 G CA -1.348 44.014 45.100 0.437 0.000 1.035 591 G HN 0.400 nan 8.290 nan 0.000 0.480 592 P HA 0.225 nan 4.420 nan 0.000 0.272 592 P C -0.118 177.261 177.300 0.132 0.000 1.230 592 P CA -0.397 62.835 63.100 0.220 0.000 0.788 592 P CB 1.785 33.610 31.700 0.208 0.000 0.949 593 V N 3.963 123.876 119.914 -0.002 0.000 2.384 593 V HA 0.507 4.629 4.120 0.003 0.000 0.287 593 V C -0.278 175.696 176.094 -0.201 0.000 1.020 593 V CA -0.636 61.480 62.300 -0.307 0.000 0.850 593 V CB 1.124 32.697 31.823 -0.416 0.000 0.987 593 V HN 0.406 nan 8.190 nan 0.000 0.436 594 V N 4.580 124.359 119.914 -0.226 0.000 3.177 594 V HA 0.812 4.934 4.120 0.003 0.000 0.319 594 V C -0.433 175.567 176.094 -0.157 0.000 1.125 594 V CA -1.064 61.166 62.300 -0.116 0.000 1.029 594 V CB 1.950 33.752 31.823 -0.035 0.000 1.119 594 V HN 1.032 nan 8.190 nan 0.000 0.452 595 R N 0.640 121.088 120.500 -0.087 0.000 2.584 595 R HA 0.756 5.098 4.340 0.003 0.000 0.276 595 R C -1.901 174.369 176.300 -0.049 0.000 1.046 595 R CA -0.579 55.473 56.100 -0.081 0.000 0.906 595 R CB 1.921 32.185 30.300 -0.061 0.000 1.215 595 R HN 0.857 nan 8.270 nan 0.000 0.449 596 L N 4.889 126.078 121.223 -0.058 0.000 2.304 596 L HA 0.590 4.932 4.340 0.003 0.000 0.268 596 L C -1.683 175.172 176.870 -0.026 0.000 1.010 596 L CA -2.106 52.708 54.840 -0.043 0.000 0.813 596 L CB 1.826 43.840 42.059 -0.074 0.000 1.315 596 L HN 0.549 nan 8.230 nan 0.000 0.445 597 P HA -0.052 nan 4.420 nan 0.000 0.217 597 P C -0.618 176.677 177.300 -0.008 0.000 1.150 597 P CA 1.303 64.400 63.100 -0.006 0.000 0.832 597 P CB 0.304 32.005 31.700 0.001 0.000 0.787 598 R N -2.709 117.784 120.500 -0.012 0.000 2.808 598 R HA 0.620 4.962 4.340 0.003 0.000 0.272 598 R C 0.768 177.057 176.300 -0.020 0.000 0.995 598 R CA -0.519 55.574 56.100 -0.011 0.000 0.917 598 R CB 0.912 31.209 30.300 -0.004 0.000 1.217 598 R HN -0.242 nan 8.270 nan 0.000 0.471 599 A N 0.387 123.198 122.820 -0.015 0.000 1.972 599 A HA -0.126 4.196 4.320 0.003 0.000 0.219 599 A C 1.658 179.229 177.584 -0.021 0.000 1.169 599 A CA 1.380 53.406 52.037 -0.019 0.000 0.635 599 A CB -0.705 18.290 19.000 -0.009 0.000 0.810 599 A HN 0.796 nan 8.150 nan 0.000 0.446 600 C N -0.114 119.179 119.300 -0.012 0.000 2.422 600 C HA -0.096 4.366 4.460 0.003 0.000 0.279 600 C C 2.249 177.232 174.990 -0.013 0.000 1.305 600 C CA 1.043 60.057 59.018 -0.007 0.000 1.757 600 C CB -1.055 26.686 27.740 0.003 0.000 1.962 600 C HN 0.609 nan 8.230 nan 0.000 0.499 601 D N 0.613 121.000 120.400 -0.022 0.000 2.123 601 D HA -0.059 4.583 4.640 0.003 0.000 0.200 601 D C 2.268 178.502 176.300 -0.111 0.000 0.976 601 D CA 1.158 55.135 54.000 -0.039 0.000 0.831 601 D CB -0.543 40.243 40.800 -0.023 0.000 0.974 601 D HN 0.389 nan 8.370 nan 0.000 0.469 602 S N 1.032 116.672 115.700 -0.100 0.000 2.370 602 S HA -0.155 4.317 4.470 0.003 0.000 0.226 602 S C 2.181 176.711 174.600 -0.116 0.000 1.033 602 S CA 1.202 59.326 58.200 -0.128 0.000 1.011 602 S CB -0.279 62.869 63.200 -0.087 0.000 0.852 602 S HN 0.371 nan 8.310 nan 0.000 0.457 603 A N 1.316 124.095 122.820 -0.069 0.000 1.940 603 A HA -0.186 4.136 4.320 0.003 0.000 0.219 603 A C 2.060 179.622 177.584 -0.038 0.000 1.176 603 A CA 1.781 53.791 52.037 -0.044 0.000 0.631 603 A CB -0.583 18.405 19.000 -0.020 0.000 0.814 603 A HN 0.623 nan 8.150 nan 0.000 0.446 604 E N -0.185 119.988 120.200 -0.044 0.000 2.072 604 E HA -0.123 4.229 4.350 0.003 0.000 0.191 604 E C 1.831 178.394 176.600 -0.061 0.000 0.985 604 E CA 1.408 57.808 56.400 0.000 0.000 0.801 604 E CB -0.108 29.623 29.700 0.051 0.000 0.750 604 E HN 0.326 nan 8.360 nan 0.000 0.452 605 V N 1.659 121.373 119.914 -0.334 0.000 2.407 605 V HA -0.249 3.873 4.120 0.003 0.000 0.248 605 V C 2.513 178.547 176.094 -0.100 0.000 1.055 605 V CA 2.112 64.090 62.300 -0.538 0.000 1.049 605 V CB -0.554 30.821 31.823 -0.747 0.000 0.662 605 V HN 0.283 nan 8.190 nan 0.000 0.455 606 K N 0.552 120.905 120.400 -0.077 0.000 2.025 606 K HA -0.157 4.165 4.320 0.003 0.000 0.207 606 K C 2.227 178.839 176.600 0.021 0.000 1.049 606 K CA 1.556 57.826 56.287 -0.028 0.000 0.933 606 K CB -0.365 32.105 32.500 -0.051 0.000 0.714 606 K HN 0.389 nan 8.250 nan 0.000 0.438 607 A N 0.646 123.491 122.820 0.042 0.000 1.908 607 A HA -0.204 4.117 4.320 0.003 0.000 0.218 607 A C 1.954 179.612 177.584 0.124 0.000 1.181 607 A CA 1.552 53.628 52.037 0.065 0.000 0.627 607 A CB -1.175 17.870 19.000 0.075 0.000 0.818 607 A HN 0.734 nan 8.150 nan 0.000 0.445 608 W N 0.596 121.908 121.300 0.019 0.000 2.335 608 W HA -0.168 4.494 4.660 0.002 0.000 0.311 608 W C 1.770 178.312 176.519 0.039 0.000 1.213 608 W CA 1.976 59.364 57.345 0.071 0.000 1.274 608 W CB -0.361 29.228 29.460 0.216 0.000 1.148 608 W HN 0.255 nan 8.180 nan 0.000 0.498 609 L N 0.295 121.634 121.223 0.193 0.000 2.191 609 L HA -0.192 4.150 4.340 0.003 0.000 0.212 609 L C 1.955 178.791 176.870 -0.057 0.000 1.103 609 L CA 1.502 56.362 54.840 0.032 0.000 0.769 609 L CB -0.652 41.466 42.059 0.098 0.000 0.908 609 L HN 0.054 nan 8.230 nan 0.000 0.438 610 E N -0.855 119.306 120.200 -0.064 0.000 2.478 610 E HA -0.025 4.326 4.350 0.003 0.000 0.194 610 E C 0.860 177.386 176.600 -0.123 0.000 1.045 610 E CA 0.232 56.572 56.400 -0.099 0.000 0.868 610 E CB 0.186 29.839 29.700 -0.080 0.000 0.885 610 E HN 0.475 nan 8.360 nan 0.000 0.505 611 T N -1.454 113.007 114.554 -0.155 0.000 2.828 611 T HA 0.077 4.429 4.350 0.003 0.000 0.290 611 T C 1.500 176.103 174.700 -0.161 0.000 1.019 611 T CA -0.138 61.865 62.100 -0.161 0.000 1.031 611 T CB 1.680 70.427 68.868 -0.201 0.000 1.001 611 T HN -0.002 nan 8.240 nan 0.000 0.531 612 S N 0.596 116.228 115.700 -0.115 0.000 2.402 612 S HA -0.106 4.366 4.470 0.003 0.000 0.229 612 S C 1.572 176.119 174.600 -0.089 0.000 1.021 612 S CA 0.733 58.896 58.200 -0.062 0.000 0.974 612 S CB -0.583 62.591 63.200 -0.043 0.000 0.800 612 S HN 0.793 nan 8.310 nan 0.000 0.484 613 E N 2.116 122.214 120.200 -0.170 0.000 2.015 613 E HA 0.097 4.449 4.350 0.003 0.000 0.191 613 E C 2.391 178.730 176.600 -0.434 0.000 0.991 613 E CA 1.253 57.523 56.400 -0.216 0.000 0.802 613 E CB -1.176 28.418 29.700 -0.177 0.000 0.759 613 E HN 0.580 nan 8.360 nan 0.000 0.447 614 G N 0.240 108.533 108.800 -0.846 0.000 2.446 614 G HA2 -0.305 3.656 3.960 0.003 0.000 0.217 614 G HA3 -0.305 3.656 3.960 0.003 0.000 0.217 614 G C 1.494 175.916 174.900 -0.798 0.000 1.168 614 G CA 0.800 44.916 45.100 -1.640 0.000 0.771 614 G HN 0.260 nan 8.290 nan 0.000 0.551 615 F N 2.489 122.129 119.950 -0.517 0.000 2.171 615 F HA 0.064 4.592 4.527 0.003 0.000 0.300 615 F C 2.764 178.458 175.800 -0.178 0.000 1.090 615 F CA 1.180 59.014 58.000 -0.277 0.000 1.293 615 F CB -0.291 38.583 39.000 -0.210 0.000 1.013 615 F HN 0.234 nan 8.300 nan 0.000 0.486 616 A N 0.269 122.969 122.820 -0.199 0.000 1.877 616 A HA -0.169 4.152 4.320 0.003 0.000 0.216 616 A C 2.359 179.833 177.584 -0.183 0.000 1.186 616 A CA 2.626 54.555 52.037 -0.180 0.000 0.620 616 A CB -1.666 17.292 19.000 -0.069 0.000 0.822 616 A HN 0.467 nan 8.150 nan 0.000 0.443 617 V N -0.399 119.419 119.914 -0.160 0.000 2.295 617 V HA -0.227 3.895 4.120 0.003 0.000 0.246 617 V C 2.400 178.500 176.094 0.010 0.000 1.049 617 V CA 1.973 64.255 62.300 -0.030 0.000 1.024 617 V CB -1.269 30.583 31.823 0.048 0.000 0.648 617 V HN 0.666 nan 8.190 nan 0.000 0.447 618 I N 0.291 120.841 120.570 -0.034 0.000 2.676 618 I HA -0.034 4.137 4.170 0.003 0.000 0.259 618 I C 2.338 178.462 176.117 0.011 0.000 1.194 618 I CA 2.143 63.494 61.300 0.084 0.000 1.473 618 I CB -0.785 37.341 38.000 0.211 0.000 1.096 618 I HN 0.357 nan 8.210 nan 0.000 0.443 619 K N 1.174 121.416 120.400 -0.264 0.000 2.097 619 K HA -0.234 4.088 4.320 0.003 0.000 0.205 619 K C 2.206 178.788 176.600 -0.030 0.000 1.050 619 K CA 1.648 57.764 56.287 -0.285 0.000 0.938 619 K CB -0.228 31.910 32.500 -0.604 0.000 0.718 619 K HN 0.622 nan 8.250 nan 0.000 0.442 620 E N 0.041 120.224 120.200 -0.027 0.000 2.051 620 E HA -0.198 4.153 4.350 0.003 0.000 0.192 620 E C 1.811 178.457 176.600 0.075 0.000 0.991 620 E CA 1.170 57.587 56.400 0.029 0.000 0.799 620 E CB -0.181 29.534 29.700 0.026 0.000 0.748 620 E HN 0.425 nan 8.360 nan 0.000 0.449 621 A N 0.580 123.461 122.820 0.101 0.000 1.877 621 A HA -0.178 4.144 4.320 0.003 0.000 0.216 621 A C 2.064 179.717 177.584 0.115 0.000 1.186 621 A CA 1.393 53.495 52.037 0.109 0.000 0.620 621 A CB -0.992 18.093 19.000 0.142 0.000 0.822 621 A HN 0.525 nan 8.150 nan 0.000 0.443 622 F N 1.150 121.112 119.950 0.020 0.000 2.075 622 F HA -0.214 4.314 4.527 0.003 0.000 0.297 622 F C 1.617 177.423 175.800 0.009 0.000 1.113 622 F CA 2.189 60.197 58.000 0.014 0.000 1.218 622 F CB -0.127 38.910 39.000 0.063 0.000 0.984 622 F HN 0.238 nan 8.300 nan 0.000 0.472 623 D N -0.345 120.260 120.400 0.342 0.000 2.350 623 D HA -0.124 4.518 4.640 0.003 0.000 0.216 623 D C 2.358 178.701 176.300 0.071 0.000 0.968 623 D CA 1.219 55.349 54.000 0.217 0.000 0.894 623 D CB -0.452 40.443 40.800 0.159 0.000 0.909 623 D HN 0.376 nan 8.370 nan 0.000 0.520 624 S N -0.653 115.068 115.700 0.034 0.000 2.522 624 S HA -0.102 4.370 4.470 0.003 0.000 0.227 624 S C 1.877 176.457 174.600 -0.034 0.000 0.986 624 S CA 1.094 59.294 58.200 0.000 0.000 0.929 624 S CB -0.577 62.627 63.200 0.007 0.000 0.769 624 S HN 0.311 nan 8.310 nan 0.000 0.529 625 T N -1.498 113.012 114.554 -0.074 0.000 3.085 625 T HA 0.278 4.630 4.350 0.003 0.000 0.263 625 T C 0.598 175.256 174.700 -0.070 0.000 1.127 625 T CA 0.464 62.502 62.100 -0.103 0.000 1.103 625 T CB -0.244 68.502 68.868 -0.202 0.000 0.921 625 T HN 0.449 nan 8.240 nan 0.000 0.510 626 S N -0.982 114.691 115.700 -0.044 0.000 2.597 626 S HA 0.371 4.843 4.470 0.003 0.000 0.274 626 S C 0.092 174.661 174.600 -0.051 0.000 1.132 626 S CA -0.932 57.254 58.200 -0.023 0.000 0.835 626 S CB 1.042 64.262 63.200 0.034 0.000 1.092 626 S HN 0.183 nan 8.310 nan 0.000 0.457 627 R N 0.862 121.264 120.500 -0.163 0.000 2.189 627 R HA 0.070 4.412 4.340 0.003 0.000 0.223 627 R C 0.781 176.830 176.300 -0.420 0.000 1.092 627 R CA 1.565 57.460 56.100 -0.342 0.000 0.989 627 R CB -0.222 29.746 30.300 -0.553 0.000 0.876 627 R HN 0.667 nan 8.270 nan 0.000 0.457 628 F N -0.063 119.913 119.950 0.044 0.000 2.717 628 F HA 0.275 4.803 4.527 0.003 0.000 0.295 628 F C 1.095 176.957 175.800 0.103 0.000 1.117 628 F CA -0.561 57.475 58.000 0.060 0.000 1.361 628 F CB 0.348 39.376 39.000 0.046 0.000 1.112 628 F HN -0.136 nan 8.300 nan 0.000 0.594 629 A N 1.902 124.872 122.820 0.251 0.000 2.545 629 A HA 0.304 4.626 4.320 0.003 0.000 0.297 629 A C 0.162 177.947 177.584 0.335 0.000 1.340 629 A CA -0.035 52.202 52.037 0.332 0.000 1.016 629 A CB -0.357 18.753 19.000 0.183 0.000 1.122 629 A HN 0.108 nan 8.150 nan 0.000 0.537 630 R N 2.952 123.626 120.500 0.290 0.000 2.415 630 R HA 0.185 4.527 4.340 0.003 0.000 0.292 630 R C -1.075 175.275 176.300 0.083 0.000 1.295 630 R CA -0.891 55.312 56.100 0.171 0.000 1.137 630 R CB 0.862 31.243 30.300 0.135 0.000 1.135 630 R HN 0.641 nan 8.270 nan 0.000 0.560 631 L N 3.349 124.545 121.223 -0.045 0.000 2.660 631 L HA -0.077 4.265 4.340 0.003 0.000 0.272 631 L C 1.263 178.147 176.870 0.023 0.000 1.194 631 L CA 1.095 55.789 54.840 -0.243 0.000 0.945 631 L CB 0.520 42.298 42.059 -0.468 0.000 1.212 631 L HN 0.512 nan 8.230 nan 0.000 0.490 632 Q N 4.317 124.138 119.800 0.035 0.000 2.036 632 Q HA 0.038 4.380 4.340 0.003 0.000 0.195 632 Q C -0.034 176.031 176.000 0.108 0.000 0.971 632 Q CA 1.440 57.289 55.803 0.076 0.000 0.826 632 Q CB 0.160 28.916 28.738 0.030 0.000 0.896 632 Q HN 0.758 nan 8.270 nan 0.000 0.449 633 K N -1.212 119.233 120.400 0.076 0.000 2.556 633 K HA 0.556 4.878 4.320 0.003 0.000 0.289 633 K C -1.650 174.973 176.600 0.038 0.000 1.040 633 K CA -0.743 55.550 56.287 0.011 0.000 0.894 633 K CB 0.956 33.395 32.500 -0.102 0.000 1.547 633 K HN -0.057 nan 8.250 nan 0.000 0.417 634 L N 1.312 122.520 121.223 -0.026 0.000 2.408 634 L HA 0.438 4.780 4.340 0.003 0.000 0.268 634 L C -1.125 175.741 176.870 -0.007 0.000 0.986 634 L CA -0.891 53.911 54.840 -0.063 0.000 0.820 634 L CB 2.024 44.029 42.059 -0.091 0.000 1.303 634 L HN 0.703 nan 8.230 nan 0.000 0.411 635 H N 2.311 121.364 119.070 -0.029 0.000 2.589 635 H HA 0.467 5.025 4.556 0.003 0.000 0.335 635 H C -1.329 174.075 175.328 0.126 0.000 1.019 635 H CA -0.267 55.802 56.048 0.036 0.000 1.213 635 H CB 1.973 31.762 29.762 0.045 0.000 1.472 635 H HN 0.693 nan 8.280 nan 0.000 0.508 636 T N 1.752 116.138 114.554 -0.280 0.000 2.856 636 T HA 0.470 4.822 4.350 0.003 0.000 0.283 636 T C -0.490 174.105 174.700 -0.175 0.000 1.008 636 T CA -0.976 61.051 62.100 -0.122 0.000 0.997 636 T CB 1.854 70.659 68.868 -0.105 0.000 0.992 636 T HN 0.416 nan 8.240 nan 0.000 0.454 637 S N 2.623 118.267 115.700 -0.093 0.000 2.538 637 S HA 0.675 5.147 4.470 0.003 0.000 0.288 637 S C -0.927 173.657 174.600 -0.027 0.000 1.108 637 S CA -0.924 57.227 58.200 -0.082 0.000 0.971 637 S CB 0.627 63.747 63.200 -0.132 0.000 1.041 637 S HN 0.703 nan 8.310 nan 0.000 0.483 638 I N 3.166 123.733 120.570 -0.006 0.000 2.460 638 I HA 0.613 4.784 4.170 0.003 0.000 0.298 638 I C 0.176 176.325 176.117 0.053 0.000 0.989 638 I CA -0.698 60.616 61.300 0.023 0.000 1.173 638 I CB 1.433 39.428 38.000 -0.009 0.000 1.338 638 I HN 0.827 nan 8.210 nan 0.000 0.456 639 A N 4.582 127.459 122.820 0.097 0.000 2.943 639 A HA 0.644 4.965 4.320 0.003 0.000 0.327 639 A C 0.529 178.150 177.584 0.061 0.000 1.141 639 A CA 0.141 52.234 52.037 0.093 0.000 0.773 639 A CB 0.388 19.493 19.000 0.175 0.000 1.143 639 A HN 1.143 nan 8.150 nan 0.000 0.463 640 G N 2.852 111.669 108.800 0.029 0.000 2.591 640 G HA2 -0.401 3.561 3.960 0.003 0.000 0.298 640 G HA3 -0.401 3.561 3.960 0.003 0.000 0.298 640 G C 1.194 176.093 174.900 -0.001 0.000 1.195 640 G CA 1.009 46.117 45.100 0.014 0.000 0.989 640 G HN 1.582 nan 8.290 nan 0.000 0.551 641 R N 1.304 121.800 120.500 -0.007 0.000 2.299 641 R HA 0.139 4.481 4.340 0.003 0.000 0.197 641 R C 0.429 176.698 176.300 -0.052 0.000 0.971 641 R CA 0.763 56.847 56.100 -0.027 0.000 1.030 641 R CB -0.286 30.001 30.300 -0.021 0.000 0.932 641 R HN 0.402 nan 8.270 nan 0.000 0.477 642 N N 1.320 119.991 118.700 -0.048 0.000 2.513 642 N HA 0.212 4.954 4.740 0.003 0.000 0.274 642 N C -1.169 174.245 175.510 -0.160 0.000 1.189 642 N CA -0.402 52.568 53.050 -0.133 0.000 0.975 642 N CB 1.368 39.793 38.487 -0.105 0.000 1.157 642 N HN 0.110 nan 8.380 nan 0.000 0.465 643 L N 2.130 123.166 121.223 -0.311 0.000 2.439 643 L HA 0.427 4.768 4.340 0.003 0.000 0.270 643 L C -1.914 174.723 176.870 -0.389 0.000 0.972 643 L CA -0.640 54.063 54.840 -0.229 0.000 0.836 643 L CB 0.797 42.763 42.059 -0.155 0.000 1.255 643 L HN 0.406 nan 8.230 nan 0.000 0.404 644 Y N 5.738 125.916 120.300 -0.202 0.000 2.331 644 Y HA 0.646 5.197 4.550 0.002 0.000 0.338 644 Y C -0.105 175.706 175.900 -0.149 0.000 0.976 644 Y CA -0.531 57.407 58.100 -0.271 0.000 1.137 644 Y CB 1.430 39.439 38.460 -0.752 0.000 1.172 644 Y HN 0.407 nan 8.280 nan 0.000 0.478 645 I N 4.151 124.825 120.570 0.174 0.000 2.389 645 I HA 0.413 4.585 4.170 0.003 0.000 0.288 645 I C -0.238 176.077 176.117 0.330 0.000 0.999 645 I CA -0.806 60.593 61.300 0.165 0.000 1.129 645 I CB 1.607 39.641 38.000 0.057 0.000 1.288 645 I HN 0.459 nan 8.210 nan 0.000 0.444 646 R N 6.111 126.802 120.500 0.318 0.000 2.204 646 R HA 0.443 4.785 4.340 0.003 0.000 0.341 646 R C -1.375 175.003 176.300 0.130 0.000 1.035 646 R CA -0.509 55.779 56.100 0.312 0.000 0.887 646 R CB 0.525 30.971 30.300 0.243 0.000 1.114 646 R HN 0.355 nan 8.270 nan 0.000 0.473 647 F N 2.524 122.572 119.950 0.164 0.000 2.404 647 F HA 0.241 4.770 4.527 0.003 0.000 0.345 647 F C 0.569 176.395 175.800 0.044 0.000 1.110 647 F CA 0.024 58.074 58.000 0.083 0.000 1.130 647 F CB 1.498 40.595 39.000 0.161 0.000 1.129 647 F HN 0.370 nan 8.300 nan 0.000 0.500 648 Q N 2.628 122.494 119.800 0.110 0.000 2.337 648 Q HA 0.622 4.964 4.340 0.003 0.000 0.270 648 Q C -1.254 174.757 176.000 0.018 0.000 1.043 648 Q CA -0.513 55.336 55.803 0.076 0.000 0.794 648 Q CB 2.001 30.765 28.738 0.043 0.000 1.281 648 Q HN 0.700 nan 8.270 nan 0.000 0.446 649 S N 2.625 118.372 115.700 0.079 0.000 2.550 649 S HA 0.556 5.027 4.470 0.003 0.000 0.270 649 S C -1.102 173.573 174.600 0.125 0.000 1.145 649 S CA -0.832 57.425 58.200 0.095 0.000 0.852 649 S CB 1.168 64.480 63.200 0.187 0.000 1.119 649 S HN 0.659 nan 8.310 nan 0.000 0.465 650 R N 1.337 121.909 120.500 0.120 0.000 2.801 650 R HA 0.367 4.708 4.340 0.003 0.000 0.273 650 R C 0.549 176.931 176.300 0.136 0.000 1.080 650 R CA 0.402 56.566 56.100 0.106 0.000 1.197 650 R CB 0.205 30.574 30.300 0.114 0.000 1.109 650 R HN 0.897 nan 8.270 nan 0.000 0.535 651 S N -2.142 113.600 115.700 0.069 0.000 2.968 651 S HA 0.230 4.702 4.470 0.003 0.000 0.243 651 S C 0.694 175.171 174.600 -0.205 0.000 0.799 651 S CA 0.035 58.255 58.200 0.034 0.000 1.101 651 S CB 0.137 63.355 63.200 0.031 0.000 1.313 651 S HN 1.083 nan 8.310 nan 0.000 0.521 652 G N 2.909 111.514 108.800 -0.324 0.000 2.574 652 G HA2 -0.301 3.661 3.960 0.003 0.000 0.286 652 G HA3 -0.301 3.661 3.960 0.003 0.000 0.286 652 G C -0.013 174.664 174.900 -0.372 0.000 1.212 652 G CA 0.657 45.330 45.100 -0.712 0.000 0.979 652 G HN 0.454 nan 8.290 nan 0.000 0.557 653 D N 1.907 122.080 120.400 -0.378 0.000 2.340 653 D HA 0.424 5.066 4.640 0.003 0.000 0.217 653 D C 1.233 177.433 176.300 -0.166 0.000 1.081 653 D CA 0.819 54.693 54.000 -0.211 0.000 0.842 653 D CB 0.296 40.994 40.800 -0.171 0.000 0.934 653 D HN 0.744 nan 8.370 nan 0.000 0.511 654 A N 0.975 123.688 122.820 -0.179 0.000 2.293 654 A HA 0.261 4.583 4.320 0.003 0.000 0.302 654 A C 1.220 178.753 177.584 -0.084 0.000 1.119 654 A CA -0.455 51.513 52.037 -0.115 0.000 0.823 654 A CB 1.191 20.133 19.000 -0.096 0.000 1.097 654 A HN 0.023 nan 8.150 nan 0.000 0.491 655 M N 1.664 121.224 119.600 -0.067 0.000 2.279 655 M HA -0.022 4.460 4.480 0.003 0.000 0.264 655 M C 1.322 177.613 176.300 -0.014 0.000 1.062 655 M CA 2.262 57.534 55.300 -0.046 0.000 1.099 655 M CB -0.797 31.773 32.600 -0.051 0.000 1.394 655 M HN 1.695 nan 8.290 nan 0.000 0.426 656 G N 0.912 109.704 108.800 -0.013 0.000 2.153 656 G HA2 -0.342 3.619 3.960 0.003 0.000 0.252 656 G HA3 -0.342 3.619 3.960 0.003 0.000 0.252 656 G C 0.569 175.490 174.900 0.036 0.000 0.994 656 G CA 0.872 45.981 45.100 0.016 0.000 0.698 656 G HN 0.522 nan 8.290 nan 0.000 0.521 657 M N 0.455 120.071 119.600 0.028 0.000 2.117 657 M HA 0.034 4.516 4.480 0.003 0.000 0.262 657 M C 2.205 178.520 176.300 0.025 0.000 1.065 657 M CA 2.701 58.023 55.300 0.037 0.000 1.114 657 M CB -0.395 32.224 32.600 0.031 0.000 1.361 657 M HN 0.267 nan 8.290 nan 0.000 0.408 658 N N -0.170 118.536 118.700 0.011 0.000 2.058 658 N HA -0.179 4.563 4.740 0.003 0.000 0.191 658 N C 1.739 177.239 175.510 -0.017 0.000 1.037 658 N CA 1.929 54.977 53.050 -0.003 0.000 0.848 658 N CB -0.560 37.925 38.487 -0.004 0.000 1.021 658 N HN 0.499 nan 8.380 nan 0.000 0.422 659 M N 0.167 119.764 119.600 -0.005 0.000 2.080 659 M HA -0.142 4.340 4.480 0.003 0.000 0.260 659 M C 1.166 177.428 176.300 -0.064 0.000 1.068 659 M CA 1.492 56.780 55.300 -0.019 0.000 1.109 659 M CB -0.033 32.587 32.600 0.033 0.000 1.342 659 M HN -0.002 nan 8.290 nan 0.000 0.405 660 I N 0.262 120.843 120.570 0.018 0.000 2.226 660 I HA -0.203 3.969 4.170 0.003 0.000 0.245 660 I C 2.486 178.577 176.117 -0.043 0.000 1.100 660 I CA 1.205 62.552 61.300 0.079 0.000 1.374 660 I CB -1.911 36.214 38.000 0.207 0.000 1.057 660 I HN 0.304 nan 8.210 nan 0.000 0.413 661 S N 0.790 116.470 115.700 -0.033 0.000 2.370 661 S HA -0.190 4.281 4.470 0.003 0.000 0.226 661 S C 1.967 176.485 174.600 -0.138 0.000 1.033 661 S CA 1.367 59.532 58.200 -0.058 0.000 1.011 661 S CB -0.172 63.014 63.200 -0.023 0.000 0.852 661 S HN 0.455 nan 8.310 nan 0.000 0.457 662 K N 0.570 120.877 120.400 -0.155 0.000 2.097 662 K HA -0.008 4.314 4.320 0.003 0.000 0.205 662 K C 2.338 178.747 176.600 -0.319 0.000 1.050 662 K CA 1.047 57.223 56.287 -0.185 0.000 0.938 662 K CB -0.451 31.966 32.500 -0.138 0.000 0.718 662 K HN 0.410 nan 8.250 nan 0.000 0.442 663 G N 0.282 108.757 108.800 -0.542 0.000 2.422 663 G HA2 -0.197 3.765 3.960 0.003 0.000 0.218 663 G HA3 -0.197 3.765 3.960 0.003 0.000 0.218 663 G C 1.412 175.791 174.900 -0.868 0.000 1.140 663 G CA 1.020 45.484 45.100 -1.060 0.000 0.775 663 G HN 0.199 nan 8.290 nan 0.000 0.545 664 T N 0.824 115.037 114.554 -0.568 0.000 2.737 664 T HA -0.038 4.314 4.350 0.003 0.000 0.265 664 T C 2.174 176.660 174.700 -0.355 0.000 1.038 664 T CA 1.252 63.012 62.100 -0.566 0.000 1.144 664 T CB -0.121 68.495 68.868 -0.419 0.000 0.866 664 T HN 0.387 nan 8.240 nan 0.000 0.434 665 E N 0.999 121.062 120.200 -0.228 0.000 2.058 665 E HA -0.173 4.179 4.350 0.003 0.000 0.194 665 E C 2.274 178.817 176.600 -0.094 0.000 0.997 665 E CA 1.090 57.413 56.400 -0.127 0.000 0.801 665 E CB -0.139 29.501 29.700 -0.101 0.000 0.746 665 E HN 0.362 nan 8.360 nan 0.000 0.450 666 K N 0.469 120.795 120.400 -0.123 0.000 2.097 666 K HA -0.098 4.224 4.320 0.003 0.000 0.205 666 K C 2.007 178.616 176.600 0.015 0.000 1.050 666 K CA 1.079 57.330 56.287 -0.060 0.000 0.938 666 K CB -0.035 32.413 32.500 -0.086 0.000 0.718 666 K HN 0.069 nan 8.250 nan 0.000 0.442 667 A N 0.599 123.431 122.820 0.019 0.000 1.968 667 A HA -0.061 4.261 4.320 0.003 0.000 0.217 667 A C 1.984 179.702 177.584 0.224 0.000 1.169 667 A CA 0.951 53.095 52.037 0.178 0.000 0.638 667 A CB -0.444 18.754 19.000 0.331 0.000 0.812 667 A HN 0.255 nan 8.150 nan 0.000 0.446 668 L N 0.477 121.783 121.223 0.138 0.000 2.093 668 L HA -0.178 4.164 4.340 0.003 0.000 0.208 668 L C 3.024 180.005 176.870 0.184 0.000 1.085 668 L CA 1.572 56.523 54.840 0.185 0.000 0.755 668 L CB -0.457 41.666 42.059 0.108 0.000 0.904 668 L HN 0.622 nan 8.230 nan 0.000 0.435 669 S N -0.439 115.333 115.700 0.121 0.000 2.368 669 S HA -0.207 4.265 4.470 0.003 0.000 0.224 669 S C 1.972 176.687 174.600 0.190 0.000 1.029 669 S CA 0.951 59.220 58.200 0.114 0.000 0.988 669 S CB -0.212 63.012 63.200 0.039 0.000 0.838 669 S HN 0.161 nan 8.310 nan 0.000 0.462 670 K N 1.511 122.032 120.400 0.201 0.000 2.032 670 K HA 0.043 4.364 4.320 0.003 0.000 0.209 670 K C 2.024 178.846 176.600 0.369 0.000 1.048 670 K CA 1.318 57.765 56.287 0.266 0.000 0.927 670 K CB -1.074 31.592 32.500 0.276 0.000 0.712 670 K HN 0.360 nan 8.250 nan 0.000 0.441 671 L N 0.847 122.288 121.223 0.364 0.000 2.079 671 L HA -0.194 4.148 4.340 0.003 0.000 0.210 671 L C 2.301 179.362 176.870 0.318 0.000 1.081 671 L CA 2.027 57.088 54.840 0.367 0.000 0.752 671 L CB -0.835 41.440 42.059 0.359 0.000 0.896 671 L HN 0.493 nan 8.230 nan 0.000 0.433 672 H N -0.204 118.976 119.070 0.183 0.000 2.456 672 H HA -0.135 4.422 4.556 0.003 0.000 0.296 672 H C 1.830 177.188 175.328 0.049 0.000 1.079 672 H CA 1.763 57.882 56.048 0.118 0.000 1.322 672 H CB 0.342 30.149 29.762 0.076 0.000 1.388 672 H HN 0.576 nan 8.280 nan 0.000 0.538 673 E N -0.500 119.762 120.200 0.104 0.000 2.150 673 E HA -0.169 4.183 4.350 0.003 0.000 0.193 673 E C 1.604 178.001 176.600 -0.339 0.000 0.985 673 E CA 0.913 57.255 56.400 -0.098 0.000 0.814 673 E CB -0.021 29.610 29.700 -0.115 0.000 0.752 673 E HN 0.569 nan 8.360 nan 0.000 0.466 674 Y N -1.068 119.040 120.300 -0.319 0.000 2.420 674 Y HA 0.043 4.595 4.550 0.002 0.000 0.292 674 Y C 0.482 175.733 175.900 -1.083 0.000 1.119 674 Y CA 0.459 58.130 58.100 -0.715 0.000 1.229 674 Y CB 0.486 38.330 38.460 -1.026 0.000 1.026 674 Y HN -0.101 nan 8.280 nan 0.000 0.554 675 F N 0.713 120.523 119.950 -0.233 0.000 2.660 675 F HA 0.341 4.870 4.527 0.003 0.000 0.352 675 F C -1.932 173.622 175.800 -0.410 0.000 1.257 675 F CA -2.457 55.386 58.000 -0.263 0.000 1.200 675 F CB 1.083 39.954 39.000 -0.215 0.000 1.473 675 F HN -0.179 nan 8.300 nan 0.000 0.561 676 P HA -0.173 nan 4.420 nan 0.000 0.222 676 P C 0.660 177.760 177.300 -0.334 0.000 1.147 676 P CA 1.427 64.164 63.100 -0.606 0.000 0.790 676 P CB 0.342 31.872 31.700 -0.284 0.000 0.780 677 E N -0.855 119.268 120.200 -0.129 0.000 2.511 677 E HA 0.035 4.387 4.350 0.003 0.000 0.196 677 E C 1.072 177.678 176.600 0.011 0.000 1.066 677 E CA -0.168 56.217 56.400 -0.024 0.000 0.871 677 E CB -0.238 29.463 29.700 0.001 0.000 0.863 677 E HN 0.310 nan 8.360 nan 0.000 0.520 678 M N 2.154 121.755 119.600 0.002 0.000 2.146 678 M HA 0.028 4.509 4.480 0.003 0.000 0.352 678 M C -0.374 176.025 176.300 0.166 0.000 1.343 678 M CA 0.006 55.346 55.300 0.067 0.000 1.115 678 M CB 0.724 33.370 32.600 0.077 0.000 1.657 678 M HN -0.152 nan 8.290 nan 0.000 0.471 679 Q N 5.633 125.487 119.800 0.089 0.000 2.278 679 Q HA 0.397 4.739 4.340 0.003 0.000 0.257 679 Q C -1.459 174.569 176.000 0.048 0.000 0.928 679 Q CA -0.493 55.356 55.803 0.077 0.000 0.932 679 Q CB 0.995 29.755 28.738 0.037 0.000 1.221 679 Q HN 0.842 nan 8.270 nan 0.000 0.434 680 I N 5.729 126.327 120.570 0.047 0.000 2.294 680 I HA -0.030 4.142 4.170 0.003 0.000 0.295 680 I C 0.722 176.842 176.117 0.006 0.000 1.098 680 I CA -0.278 61.038 61.300 0.026 0.000 1.277 680 I CB 0.786 38.800 38.000 0.023 0.000 1.434 680 I HN 0.756 nan 8.210 nan 0.000 0.498 681 L N 6.939 128.157 121.223 -0.007 0.000 2.095 681 L HA 0.276 4.618 4.340 0.003 0.000 0.204 681 L C 0.811 177.685 176.870 0.007 0.000 1.080 681 L CA 1.152 55.987 54.840 -0.007 0.000 0.759 681 L CB -0.094 41.949 42.059 -0.027 0.000 0.914 681 L HN 0.696 nan 8.230 nan 0.000 0.439 682 A N -2.997 119.832 122.820 0.015 0.000 2.565 682 A HA 0.454 4.775 4.320 0.003 0.000 0.298 682 A C 0.637 178.250 177.584 0.049 0.000 1.062 682 A CA -0.051 52.005 52.037 0.033 0.000 0.723 682 A CB 0.256 19.284 19.000 0.047 0.000 1.282 682 A HN -0.095 nan 8.150 nan 0.000 0.400 683 V N 0.539 120.478 119.914 0.042 0.000 2.469 683 V HA -0.048 4.074 4.120 0.003 0.000 0.251 683 V C 1.301 177.448 176.094 0.090 0.000 1.064 683 V CA 2.221 64.549 62.300 0.048 0.000 1.066 683 V CB -0.542 31.293 31.823 0.020 0.000 0.667 683 V HN 0.987 nan 8.190 nan 0.000 0.461 684 S N 0.330 116.087 115.700 0.096 0.000 2.640 684 S HA 0.635 5.107 4.470 0.003 0.000 0.320 684 S C 0.603 175.293 174.600 0.150 0.000 1.097 684 S CA -0.023 58.256 58.200 0.131 0.000 1.092 684 S CB 1.190 64.453 63.200 0.106 0.000 0.988 684 S HN 0.443 nan 8.310 nan 0.000 0.470 685 G N 3.028 111.959 108.800 0.218 0.000 3.523 685 G HA2 0.206 4.167 3.960 0.003 0.000 0.270 685 G HA3 0.206 4.167 3.960 0.003 0.000 0.270 685 G C 0.403 175.491 174.900 0.313 0.000 1.134 685 G CA -0.552 44.711 45.100 0.273 0.000 0.825 685 G HN 0.799 nan 8.290 nan 0.000 0.534 686 N N -1.677 117.166 118.700 0.239 0.000 2.850 686 N HA -0.219 4.523 4.740 0.003 0.000 0.249 686 N C 0.263 175.917 175.510 0.241 0.000 1.060 686 N CA 0.690 53.855 53.050 0.192 0.000 0.825 686 N CB -1.654 36.917 38.487 0.140 0.000 1.132 686 N HN 0.497 nan 8.380 nan 0.000 0.564 687 Y N -0.329 120.058 120.300 0.144 0.000 2.485 687 Y HA 0.262 4.814 4.550 0.004 0.000 0.260 687 Y C 1.712 177.689 175.900 0.128 0.000 1.173 687 Y CA -0.084 58.092 58.100 0.126 0.000 1.252 687 Y CB 0.006 38.597 38.460 0.218 0.000 1.123 687 Y HN 0.354 nan 8.280 nan 0.000 0.524 688 C N -0.705 118.675 119.300 0.134 0.000 2.455 688 C HA -0.076 4.386 4.460 0.003 0.000 0.281 688 C C 1.173 176.152 174.990 -0.018 0.000 1.237 688 C CA 1.152 60.214 59.018 0.074 0.000 1.726 688 C CB -1.196 26.608 27.740 0.106 0.000 2.068 688 C HN 0.328 nan 8.230 nan 0.000 0.466 689 T N 0.741 115.288 114.554 -0.011 0.000 2.794 689 T HA 0.386 4.738 4.350 0.003 0.000 0.280 689 T C -1.033 173.694 174.700 0.045 0.000 0.987 689 T CA 0.078 62.197 62.100 0.032 0.000 0.993 689 T CB 1.374 70.253 68.868 0.020 0.000 0.939 689 T HN 0.337 nan 8.240 nan 0.000 0.449 690 D N 2.108 122.544 120.400 0.060 0.000 2.280 690 D HA 0.313 4.955 4.640 0.003 0.000 0.236 690 D C 0.087 176.416 176.300 0.049 0.000 1.082 690 D CA -0.461 53.573 54.000 0.056 0.000 0.834 690 D CB 0.438 41.276 40.800 0.063 0.000 1.100 690 D HN 0.472 nan 8.370 nan 0.000 0.486 691 K N 0.863 121.289 120.400 0.043 0.000 3.130 691 K HA -0.244 4.077 4.320 0.003 0.000 0.282 691 K C -0.627 175.988 176.600 0.025 0.000 1.145 691 K CA 0.781 57.089 56.287 0.034 0.000 0.831 691 K CB -0.920 31.602 32.500 0.036 0.000 1.226 691 K HN 0.326 nan 8.250 nan 0.000 0.478 692 K N 0.092 120.507 120.400 0.024 0.000 2.469 692 K HA 0.363 4.685 4.320 0.003 0.000 0.254 692 K C -2.685 173.920 176.600 0.009 0.000 0.939 692 K CA -2.014 54.283 56.287 0.016 0.000 0.812 692 K CB 1.541 34.056 32.500 0.024 0.000 1.301 692 K HN -0.218 nan 8.250 nan 0.000 0.433 693 P HA 0.298 nan 4.420 nan 0.000 0.271 693 P C -1.381 175.917 177.300 -0.004 0.000 1.216 693 P CA -0.404 62.686 63.100 -0.015 0.000 0.771 693 P CB 1.188 32.865 31.700 -0.039 0.000 0.864 694 A N 2.160 124.984 122.820 0.006 0.000 2.517 694 A HA 0.570 4.891 4.320 0.003 0.000 0.297 694 A C 0.821 178.431 177.584 0.043 0.000 1.050 694 A CA -0.146 51.901 52.037 0.016 0.000 0.694 694 A CB 1.195 20.201 19.000 0.011 0.000 1.277 694 A HN 0.394 nan 8.150 nan 0.000 0.400 695 A N 1.571 124.421 122.820 0.050 0.000 2.015 695 A HA -0.022 4.299 4.320 0.003 0.000 0.219 695 A C 1.769 179.419 177.584 0.111 0.000 1.163 695 A CA 1.717 53.823 52.037 0.114 0.000 0.646 695 A CB -0.594 18.465 19.000 0.098 0.000 0.806 695 A HN 1.250 nan 8.150 nan 0.000 0.448 696 I N -0.171 120.405 120.570 0.011 0.000 2.264 696 I HA -0.282 3.890 4.170 0.003 0.000 0.248 696 I C 1.803 177.881 176.117 -0.064 0.000 1.111 696 I CA 1.630 62.879 61.300 -0.085 0.000 1.382 696 I CB -0.147 37.709 38.000 -0.240 0.000 1.060 696 I HN 0.271 nan 8.210 nan 0.000 0.418 697 N N 0.376 119.078 118.700 0.003 0.000 2.188 697 N HA -0.232 4.510 4.740 0.003 0.000 0.184 697 N C 1.418 176.993 175.510 0.107 0.000 1.018 697 N CA 1.344 54.414 53.050 0.033 0.000 0.858 697 N CB -0.531 37.991 38.487 0.059 0.000 0.989 697 N HN 0.624 nan 8.380 nan 0.000 0.426 698 W N 1.290 122.566 121.300 -0.040 0.000 2.381 698 W HA -0.027 4.635 4.660 0.002 0.000 0.301 698 W C 1.396 177.897 176.519 -0.031 0.000 1.205 698 W CA 0.765 58.100 57.345 -0.018 0.000 1.285 698 W CB -0.099 29.365 29.460 0.007 0.000 1.133 698 W HN -0.023 nan 8.180 nan 0.000 0.521 699 I N 0.337 120.886 120.570 -0.035 0.000 2.400 699 I HA -0.179 3.993 4.170 0.003 0.000 0.248 699 I C 1.921 177.925 176.117 -0.187 0.000 1.109 699 I CA 1.287 62.484 61.300 -0.172 0.000 1.425 699 I CB -0.373 37.597 38.000 -0.051 0.000 1.094 699 I HN -0.165 nan 8.210 nan 0.000 0.425 700 E N 0.362 120.467 120.200 -0.158 0.000 2.364 700 E HA 0.225 4.577 4.350 0.003 0.000 0.196 700 E C 0.556 177.078 176.600 -0.130 0.000 0.990 700 E CA 0.512 56.811 56.400 -0.168 0.000 0.886 700 E CB 0.532 30.098 29.700 -0.223 0.000 0.866 700 E HN 0.400 nan 8.360 nan 0.000 0.493 701 G N 0.660 109.396 108.800 -0.106 0.000 2.730 701 G HA2 -0.230 3.732 3.960 0.003 0.000 0.686 701 G HA3 -0.230 3.732 3.960 0.003 0.000 0.686 701 G C -0.729 174.148 174.900 -0.039 0.000 1.343 701 G CA -0.208 44.851 45.100 -0.070 0.000 0.826 701 G HN 0.216 nan 8.290 nan 0.000 0.582 702 R N 0.262 120.756 120.500 -0.009 0.000 2.647 702 R HA 0.568 4.910 4.340 0.003 0.000 0.260 702 R C 0.870 177.184 176.300 0.024 0.000 1.154 702 R CA 0.786 56.891 56.100 0.009 0.000 1.029 702 R CB 0.909 31.220 30.300 0.019 0.000 1.262 702 R HN 2.869 nan 8.270 nan 0.000 0.437 703 G N 3.268 112.084 108.800 0.026 0.000 2.523 703 G HA2 -0.312 3.650 3.960 0.003 0.000 0.271 703 G HA3 -0.312 3.650 3.960 0.003 0.000 0.271 703 G C -1.085 173.823 174.900 0.014 0.000 1.146 703 G CA 0.173 45.289 45.100 0.026 0.000 0.961 703 G HN 0.481 nan 8.290 nan 0.000 0.549 704 K N 0.958 121.367 120.400 0.015 0.000 2.183 704 K HA 0.677 4.998 4.320 0.003 0.000 0.274 704 K C -0.295 176.307 176.600 0.003 0.000 1.009 704 K CA 0.065 56.355 56.287 0.005 0.000 0.888 704 K CB 1.657 34.159 32.500 0.004 0.000 1.078 704 K HN 0.480 nan 8.250 nan 0.000 0.459 705 S N 1.740 117.432 115.700 -0.012 0.000 2.442 705 S HA 0.567 5.039 4.470 0.003 0.000 0.297 705 S C -0.776 173.812 174.600 -0.020 0.000 1.131 705 S CA -0.826 57.358 58.200 -0.026 0.000 1.092 705 S CB 0.886 64.054 63.200 -0.052 0.000 0.998 705 S HN 0.256 nan 8.310 nan 0.000 0.478 706 V N 3.079 122.985 119.914 -0.014 0.000 3.007 706 V HA 0.706 4.828 4.120 0.003 0.000 0.311 706 V C -0.664 175.426 176.094 -0.006 0.000 1.120 706 V CA -0.763 61.532 62.300 -0.008 0.000 0.980 706 V CB 2.159 33.981 31.823 -0.001 0.000 1.033 706 V HN 0.582 nan 8.190 nan 0.000 0.429 707 V N 3.191 123.104 119.914 -0.002 0.000 2.760 707 V HA 0.844 4.965 4.120 0.003 0.000 0.309 707 V C -0.630 175.470 176.094 0.011 0.000 1.077 707 V CA -0.230 62.073 62.300 0.005 0.000 0.910 707 V CB 1.646 33.472 31.823 0.005 0.000 1.008 707 V HN 1.341 nan 8.190 nan 0.000 0.424 708 C N 4.270 123.574 119.300 0.008 0.000 3.080 708 C HA 1.043 5.505 4.460 0.003 0.000 0.307 708 C C -0.872 174.108 174.990 -0.016 0.000 1.311 708 C CA -0.312 58.709 59.018 0.005 0.000 1.533 708 C CB 1.420 29.161 27.740 0.002 0.000 1.970 708 C HN 1.163 nan 8.230 nan 0.000 0.467 709 E N 1.382 121.568 120.200 -0.022 0.000 2.423 709 E HA 0.783 5.134 4.350 0.003 0.000 0.280 709 E C -1.219 175.339 176.600 -0.071 0.000 1.030 709 E CA -0.750 55.594 56.400 -0.092 0.000 0.812 709 E CB 1.711 31.411 29.700 0.001 0.000 1.313 709 E HN 2.032 nan 8.360 nan 0.000 0.456 710 A N 0.519 123.247 122.820 -0.153 0.000 2.597 710 A HA 0.563 4.885 4.320 0.003 0.000 0.292 710 A C -1.747 175.797 177.584 -0.068 0.000 1.057 710 A CA -0.643 51.356 52.037 -0.063 0.000 0.674 710 A CB 1.811 20.784 19.000 -0.046 0.000 1.278 710 A HN 0.369 nan 8.150 nan 0.000 0.416 711 V N 2.476 122.405 119.914 0.025 0.000 2.409 711 V HA 0.445 4.567 4.120 0.003 0.000 0.291 711 V C -0.769 175.345 176.094 0.033 0.000 1.020 711 V CA -0.477 61.861 62.300 0.064 0.000 0.848 711 V CB 1.433 33.326 31.823 0.117 0.000 0.990 711 V HN 0.641 nan 8.190 nan 0.000 0.430 712 I N 6.477 127.062 120.570 0.024 0.000 2.312 712 I HA 0.398 4.570 4.170 0.003 0.000 0.290 712 I C -2.414 173.718 176.117 0.025 0.000 1.008 712 I CA -2.827 58.484 61.300 0.018 0.000 1.226 712 I CB 1.271 39.275 38.000 0.007 0.000 1.371 712 I HN 0.335 nan 8.210 nan 0.000 0.468 713 P HA 0.021 nan 4.420 nan 0.000 0.265 713 P C 0.780 178.091 177.300 0.019 0.000 1.187 713 P CA 0.178 63.291 63.100 0.022 0.000 0.766 713 P CB 0.848 32.559 31.700 0.019 0.000 0.820 714 A N 4.360 127.192 122.820 0.019 0.000 1.917 714 A HA -0.280 4.042 4.320 0.003 0.000 0.219 714 A C 2.083 179.675 177.584 0.014 0.000 1.182 714 A CA 2.056 54.103 52.037 0.016 0.000 0.633 714 A CB -1.104 17.905 19.000 0.015 0.000 0.819 714 A HN 0.581 nan 8.150 nan 0.000 0.448 715 K N -0.575 119.833 120.400 0.013 0.000 2.097 715 K HA -0.067 4.254 4.320 0.003 0.000 0.206 715 K C 1.703 178.311 176.600 0.013 0.000 1.049 715 K CA 1.475 57.770 56.287 0.012 0.000 0.933 715 K CB -0.196 32.311 32.500 0.012 0.000 0.717 715 K HN 0.250 nan 8.250 nan 0.000 0.442 716 V N 0.417 120.339 119.914 0.014 0.000 2.453 716 V HA -0.185 3.937 4.120 0.003 0.000 0.247 716 V C 2.189 178.291 176.094 0.014 0.000 1.048 716 V CA 1.250 63.558 62.300 0.014 0.000 1.049 716 V CB 0.038 31.869 31.823 0.014 0.000 0.672 716 V HN 0.143 nan 8.190 nan 0.000 0.457 717 V N 0.043 119.965 119.914 0.013 0.000 2.332 717 V HA -0.283 3.839 4.120 0.003 0.000 0.248 717 V C 2.571 178.672 176.094 0.012 0.000 1.055 717 V CA 2.170 64.477 62.300 0.011 0.000 1.038 717 V CB -0.770 31.059 31.823 0.009 0.000 0.651 717 V HN 0.469 nan 8.190 nan 0.000 0.450 718 R N -0.260 120.247 120.500 0.013 0.000 2.057 718 R HA -0.099 4.242 4.340 0.003 0.000 0.229 718 R C 2.375 178.687 176.300 0.021 0.000 1.136 718 R CA 1.629 57.738 56.100 0.015 0.000 0.952 718 R CB -0.236 30.072 30.300 0.013 0.000 0.848 718 R HN 0.613 nan 8.270 nan 0.000 0.430 719 E N -0.188 120.023 120.200 0.019 0.000 2.112 719 E HA -0.090 4.262 4.350 0.003 0.000 0.190 719 E C 1.966 178.580 176.600 0.024 0.000 0.979 719 E CA 1.026 57.439 56.400 0.021 0.000 0.814 719 E CB 0.231 29.941 29.700 0.016 0.000 0.762 719 E HN 0.091 nan 8.360 nan 0.000 0.460 720 V N 1.098 121.026 119.914 0.022 0.000 2.426 720 V HA -0.102 4.019 4.120 0.003 0.000 0.242 720 V C 2.048 178.162 176.094 0.032 0.000 1.036 720 V CA 1.054 63.368 62.300 0.025 0.000 1.044 720 V CB -0.115 31.720 31.823 0.021 0.000 0.688 720 V HN 0.206 nan 8.190 nan 0.000 0.462 721 L N -0.329 120.911 121.223 0.028 0.000 2.509 721 L HA 0.148 4.489 4.340 0.003 0.000 0.222 721 L C 0.829 177.721 176.870 0.035 0.000 1.123 721 L CA 0.158 55.016 54.840 0.029 0.000 0.856 721 L CB -0.163 41.905 42.059 0.014 0.000 0.985 721 L HN 0.259 nan 8.230 nan 0.000 0.456 722 K N 0.496 120.921 120.400 0.042 0.000 3.071 722 K HA -0.187 4.135 4.320 0.003 0.000 0.265 722 K C 0.187 176.789 176.600 0.004 0.000 1.060 722 K CA 1.033 57.354 56.287 0.057 0.000 0.767 722 K CB -2.316 30.278 32.500 0.156 0.000 1.241 722 K HN 0.474 nan 8.250 nan 0.000 0.486 723 T N -1.567 112.981 114.554 -0.010 0.000 2.612 723 T HA 0.578 4.930 4.350 0.003 0.000 0.296 723 T C -1.107 173.585 174.700 -0.014 0.000 1.148 723 T CA 0.350 62.431 62.100 -0.032 0.000 1.077 723 T CB 1.763 70.598 68.868 -0.056 0.000 1.591 723 T HN 0.290 nan 8.240 nan 0.000 0.479 724 T N -1.398 113.146 114.554 -0.016 0.000 2.916 724 T HA 0.500 4.852 4.350 0.003 0.000 0.292 724 T C 1.024 175.722 174.700 -0.003 0.000 1.064 724 T CA -0.120 61.976 62.100 -0.006 0.000 1.011 724 T CB 1.085 69.950 68.868 -0.005 0.000 1.152 724 T HN 0.453 nan 8.240 nan 0.000 0.510 725 T N 0.368 114.924 114.554 0.005 0.000 2.746 725 T HA -0.092 4.260 4.350 0.003 0.000 0.267 725 T C 1.667 176.373 174.700 0.010 0.000 1.039 725 T CA 1.764 63.871 62.100 0.011 0.000 1.142 725 T CB -0.412 68.468 68.868 0.019 0.000 0.866 725 T HN 0.835 nan 8.240 nan 0.000 0.444 726 E N 1.005 121.209 120.200 0.007 0.000 2.058 726 E HA -0.174 4.177 4.350 0.003 0.000 0.194 726 E C 2.392 178.992 176.600 0.000 0.000 0.997 726 E CA 1.202 57.605 56.400 0.005 0.000 0.801 726 E CB -0.232 29.470 29.700 0.003 0.000 0.746 726 E HN 0.471 nan 8.360 nan 0.000 0.450 727 A N 1.002 123.817 122.820 -0.007 0.000 1.933 727 A HA -0.171 4.151 4.320 0.003 0.000 0.218 727 A C 2.212 179.787 177.584 -0.015 0.000 1.175 727 A CA 1.550 53.578 52.037 -0.016 0.000 0.628 727 A CB -0.408 18.576 19.000 -0.028 0.000 0.814 727 A HN 0.296 nan 8.150 nan 0.000 0.444 728 M N -0.442 119.151 119.600 -0.012 0.000 2.080 728 M HA -0.114 4.368 4.480 0.003 0.000 0.260 728 M C 2.201 178.502 176.300 0.001 0.000 1.068 728 M CA 1.485 56.779 55.300 -0.010 0.000 1.109 728 M CB -1.142 31.456 32.600 -0.005 0.000 1.342 728 M HN 0.436 nan 8.290 nan 0.000 0.405 729 I N -0.422 120.153 120.570 0.009 0.000 2.226 729 I HA -0.263 3.909 4.170 0.003 0.000 0.245 729 I C 2.368 178.493 176.117 0.014 0.000 1.100 729 I CA 1.132 62.443 61.300 0.018 0.000 1.374 729 I CB -0.376 37.639 38.000 0.025 0.000 1.057 729 I HN 0.226 nan 8.210 nan 0.000 0.413 730 E N 0.624 120.828 120.200 0.007 0.000 2.077 730 E HA -0.157 4.195 4.350 0.003 0.000 0.193 730 E C 2.186 178.787 176.600 0.002 0.000 0.989 730 E CA 1.162 57.565 56.400 0.004 0.000 0.800 730 E CB -0.187 29.512 29.700 -0.001 0.000 0.746 730 E HN 0.239 nan 8.360 nan 0.000 0.452 731 V N 0.882 120.793 119.914 -0.004 0.000 2.358 731 V HA -0.229 3.892 4.120 0.003 0.000 0.246 731 V C 2.122 178.217 176.094 0.001 0.000 1.047 731 V CA 1.856 64.151 62.300 -0.008 0.000 1.035 731 V CB -0.707 31.103 31.823 -0.021 0.000 0.658 731 V HN 0.304 nan 8.190 nan 0.000 0.452 732 N N 0.410 119.115 118.700 0.008 0.000 2.043 732 N HA -0.150 4.591 4.740 0.003 0.000 0.193 732 N C 1.671 177.201 175.510 0.034 0.000 1.037 732 N CA 1.794 54.857 53.050 0.022 0.000 0.851 732 N CB -0.232 38.271 38.487 0.027 0.000 1.027 732 N HN 0.451 nan 8.380 nan 0.000 0.422 733 I N 0.349 120.937 120.570 0.031 0.000 2.179 733 I HA -0.250 3.922 4.170 0.003 0.000 0.242 733 I C 1.484 177.622 176.117 0.035 0.000 1.088 733 I CA 1.001 62.322 61.300 0.035 0.000 1.357 733 I CB -0.336 37.680 38.000 0.027 0.000 1.051 733 I HN 0.282 nan 8.210 nan 0.000 0.409 734 N N 0.456 119.169 118.700 0.022 0.000 2.457 734 N HA -0.125 4.617 4.740 0.003 0.000 0.180 734 N C 1.655 177.174 175.510 0.015 0.000 1.050 734 N CA 0.771 53.831 53.050 0.017 0.000 0.906 734 N CB 0.182 38.674 38.487 0.008 0.000 0.968 734 N HN 0.479 nan 8.380 nan 0.000 0.445 735 K N 0.791 121.200 120.400 0.014 0.000 2.214 735 K HA 0.110 4.432 4.320 0.003 0.000 0.210 735 K C 1.090 177.701 176.600 0.019 0.000 1.036 735 K CA 0.190 56.479 56.287 0.004 0.000 0.958 735 K CB 0.189 32.684 32.500 -0.009 0.000 0.973 735 K HN -0.145 nan 8.250 nan 0.000 0.466 736 N N 1.147 119.871 118.700 0.041 0.000 2.331 736 N HA -0.045 4.697 4.740 0.003 0.000 0.180 736 N C 1.772 177.393 175.510 0.185 0.000 1.019 736 N CA 0.875 53.975 53.050 0.082 0.000 0.881 736 N CB 0.099 38.638 38.487 0.086 0.000 0.972 736 N HN 0.241 nan 8.380 nan 0.000 0.435 737 L N -0.726 120.586 121.223 0.149 0.000 2.416 737 L HA 0.116 4.458 4.340 0.003 0.000 0.188 737 L C 2.047 179.015 176.870 0.163 0.000 1.145 737 L CA 0.325 55.277 54.840 0.187 0.000 0.826 737 L CB -0.569 41.543 42.059 0.089 0.000 1.064 737 L HN -0.144 nan 8.230 nan 0.000 0.490 738 V N 0.548 120.515 119.914 0.087 0.000 2.358 738 V HA -0.141 3.981 4.120 0.003 0.000 0.246 738 V C 2.608 178.729 176.094 0.044 0.000 1.047 738 V CA 1.988 64.325 62.300 0.062 0.000 1.035 738 V CB -1.403 30.441 31.823 0.036 0.000 0.658 738 V HN 0.579 nan 8.190 nan 0.000 0.452 739 G N -0.238 108.578 108.800 0.026 0.000 2.446 739 G HA2 -0.248 3.713 3.960 0.003 0.000 0.217 739 G HA3 -0.248 3.713 3.960 0.003 0.000 0.217 739 G C 1.844 176.725 174.900 -0.032 0.000 1.168 739 G CA 1.223 46.319 45.100 -0.006 0.000 0.771 739 G HN 0.502 nan 8.290 nan 0.000 0.551 740 S N 1.027 116.697 115.700 -0.050 0.000 2.383 740 S HA -0.039 4.433 4.470 0.003 0.000 0.229 740 S C 2.747 177.277 174.600 -0.117 0.000 1.030 740 S CA 1.241 59.331 58.200 -0.183 0.000 1.002 740 S CB -0.348 62.609 63.200 -0.405 0.000 0.829 740 S HN 0.609 nan 8.310 nan 0.000 0.467 741 A N 1.688 124.540 122.820 0.054 0.000 1.898 741 A HA -0.050 4.272 4.320 0.003 0.000 0.216 741 A C 2.049 179.645 177.584 0.019 0.000 1.181 741 A CA 1.357 53.449 52.037 0.091 0.000 0.620 741 A CB -0.482 18.596 19.000 0.129 0.000 0.819 741 A HN 0.364 nan 8.150 nan 0.000 0.442 742 M N -0.273 119.330 119.600 0.005 0.000 2.296 742 M HA -0.003 4.478 4.480 0.003 0.000 0.265 742 M C 2.190 178.473 176.300 -0.027 0.000 1.064 742 M CA 1.189 56.485 55.300 -0.008 0.000 1.109 742 M CB -1.512 31.084 32.600 -0.007 0.000 1.396 742 M HN 0.466 nan 8.290 nan 0.000 0.430 743 A N -0.596 122.194 122.820 -0.051 0.000 2.208 743 A HA 0.412 4.734 4.320 0.003 0.000 0.209 743 A C 1.560 179.098 177.584 -0.077 0.000 1.161 743 A CA 0.814 52.810 52.037 -0.068 0.000 0.782 743 A CB -0.779 18.165 19.000 -0.093 0.000 0.816 743 A HN 0.631 nan 8.150 nan 0.000 0.477 744 G N -0.254 108.505 108.800 -0.069 0.000 2.225 744 G HA2 -0.178 3.783 3.960 0.003 0.000 0.264 744 G HA3 -0.178 3.783 3.960 0.003 0.000 0.264 744 G C 0.209 175.040 174.900 -0.114 0.000 1.060 744 G CA 0.547 45.609 45.100 -0.065 0.000 0.833 744 G HN 1.105 nan 8.290 nan 0.000 0.498 745 S N -0.461 115.124 115.700 -0.191 0.000 2.537 745 S HA 0.705 5.177 4.470 0.003 0.000 0.275 745 S C 0.492 174.895 174.600 -0.329 0.000 1.272 745 S CA -0.789 57.220 58.200 -0.319 0.000 1.050 745 S CB 0.378 63.266 63.200 -0.519 0.000 0.961 745 S HN 0.381 nan 8.310 nan 0.000 0.496 746 I N 4.509 124.887 120.570 -0.319 0.000 2.390 746 I HA 0.374 4.546 4.170 0.003 0.000 0.283 746 I C 1.314 177.066 176.117 -0.607 0.000 1.016 746 I CA 0.242 61.342 61.300 -0.334 0.000 1.151 746 I CB 0.211 38.096 38.000 -0.192 0.000 1.293 746 I HN 1.047 nan 8.210 nan 0.000 0.458 747 G N 4.958 113.131 108.800 -1.046 0.000 2.176 747 G HA2 -0.220 3.742 3.960 0.003 0.000 0.253 747 G HA3 -0.220 3.742 3.960 0.003 0.000 0.253 747 G C 0.823 175.275 174.900 -0.745 0.000 0.979 747 G CA 0.065 44.291 45.100 -1.457 0.000 0.641 747 G HN 0.891 nan 8.290 nan 0.000 0.530 748 G N -0.168 108.210 108.800 -0.703 0.000 4.178 748 G HA2 0.485 4.447 3.960 0.003 0.000 0.287 748 G HA3 0.485 4.447 3.960 0.003 0.000 0.287 748 G C 0.063 174.631 174.900 -0.554 0.000 1.293 748 G CA -0.473 44.330 45.100 -0.495 0.000 1.393 748 G HN 0.395 nan 8.290 nan 0.000 0.623 749 Y N 1.501 121.703 120.300 -0.164 0.000 2.960 749 Y HA 0.235 4.787 4.550 0.002 0.000 0.393 749 Y C 0.758 176.654 175.900 -0.008 0.000 1.118 749 Y CA -0.847 57.216 58.100 -0.061 0.000 1.850 749 Y CB -0.351 38.102 38.460 -0.013 0.000 1.827 749 Y HN 0.593 nan 8.280 nan 0.000 0.463 750 N N -1.896 116.823 118.700 0.030 0.000 2.853 750 N HA 0.692 5.433 4.740 0.003 0.000 0.258 750 N C 0.105 175.626 175.510 0.019 0.000 1.444 750 N CA -0.534 52.546 53.050 0.050 0.000 0.837 750 N CB 0.808 39.330 38.487 0.059 0.000 1.489 750 N HN -0.057 nan 8.380 nan 0.000 0.529 751 A N -0.776 122.073 122.820 0.048 0.000 1.881 751 A HA 0.077 4.399 4.320 0.003 0.000 0.210 751 A C 0.634 178.272 177.584 0.091 0.000 1.239 751 A CA 1.416 53.468 52.037 0.025 0.000 0.629 751 A CB -0.703 18.286 19.000 -0.019 0.000 0.906 751 A HN 0.951 nan 8.150 nan 0.000 0.460 752 H N -2.769 116.283 119.070 -0.029 0.000 3.237 752 H HA 0.600 5.158 4.556 0.003 0.000 0.224 752 H C 0.654 175.960 175.328 -0.038 0.000 1.370 752 H CA -0.135 55.891 56.048 -0.036 0.000 1.112 752 H CB -0.994 28.750 29.762 -0.031 0.000 2.482 752 H HN 0.260 nan 8.280 nan 0.000 0.561 753 A N 1.304 124.127 122.820 0.004 0.000 1.948 753 A HA -0.077 4.245 4.320 0.003 0.000 0.220 753 A C 2.605 180.105 177.584 -0.139 0.000 1.177 753 A CA 2.197 54.185 52.037 -0.082 0.000 0.636 753 A CB -0.919 18.063 19.000 -0.029 0.000 0.815 753 A HN 0.693 nan 8.150 nan 0.000 0.449 754 A N 0.038 122.795 122.820 -0.105 0.000 1.986 754 A HA -0.248 4.074 4.320 0.003 0.000 0.220 754 A C 1.957 179.453 177.584 -0.148 0.000 1.171 754 A CA 1.987 53.948 52.037 -0.127 0.000 0.640 754 A CB -0.651 18.296 19.000 -0.087 0.000 0.811 754 A HN 0.559 nan 8.150 nan 0.000 0.451 755 N N 0.071 118.676 118.700 -0.157 0.000 2.084 755 N HA -0.108 4.634 4.740 0.003 0.000 0.190 755 N C 1.581 176.976 175.510 -0.192 0.000 1.030 755 N CA 1.513 54.465 53.050 -0.164 0.000 0.849 755 N CB -0.308 38.060 38.487 -0.198 0.000 1.012 755 N HN 0.404 nan 8.380 nan 0.000 0.423 756 I N 0.456 120.870 120.570 -0.260 0.000 2.233 756 I HA -0.133 4.038 4.170 0.003 0.000 0.243 756 I C 2.284 178.317 176.117 -0.140 0.000 1.093 756 I CA 0.650 61.838 61.300 -0.187 0.000 1.380 756 I CB -1.274 36.611 38.000 -0.191 0.000 1.067 756 I HN -0.112 nan 8.210 nan 0.000 0.413 757 V N 1.119 120.917 119.914 -0.194 0.000 2.252 757 V HA -0.324 3.798 4.120 0.003 0.000 0.249 757 V C 2.631 178.512 176.094 -0.355 0.000 1.056 757 V CA 2.562 64.672 62.300 -0.317 0.000 1.022 757 V CB -1.132 30.425 31.823 -0.444 0.000 0.641 757 V HN 0.443 nan 8.190 nan 0.000 0.445 758 T N 0.199 114.596 114.554 -0.260 0.000 2.684 758 T HA -0.193 4.159 4.350 0.003 0.000 0.267 758 T C 2.004 176.689 174.700 -0.024 0.000 1.036 758 T CA 1.716 63.728 62.100 -0.147 0.000 1.148 758 T CB -0.462 68.342 68.868 -0.107 0.000 0.863 758 T HN 0.593 nan 8.240 nan 0.000 0.436 759 A N 0.877 123.680 122.820 -0.029 0.000 1.898 759 A HA 0.042 4.364 4.320 0.003 0.000 0.216 759 A C 2.293 179.904 177.584 0.045 0.000 1.181 759 A CA 1.060 53.100 52.037 0.006 0.000 0.620 759 A CB -0.670 18.321 19.000 -0.014 0.000 0.819 759 A HN 0.524 nan 8.150 nan 0.000 0.442 760 I N -1.956 118.654 120.570 0.066 0.000 2.353 760 I HA -0.214 3.958 4.170 0.003 0.000 0.248 760 I C 2.324 178.553 176.117 0.187 0.000 1.119 760 I CA 1.064 62.428 61.300 0.107 0.000 1.417 760 I CB -0.380 37.687 38.000 0.112 0.000 1.078 760 I HN 0.318 nan 8.210 nan 0.000 0.421 761 Y N 0.974 121.256 120.300 -0.029 0.000 2.145 761 Y HA -0.199 4.352 4.550 0.003 0.000 0.286 761 Y C 2.452 178.343 175.900 -0.016 0.000 1.145 761 Y CA 1.194 59.281 58.100 -0.023 0.000 1.148 761 Y CB -0.676 37.772 38.460 -0.020 0.000 0.981 761 Y HN 0.078 nan 8.280 nan 0.000 0.507 762 I N -0.754 119.910 120.570 0.156 0.000 2.226 762 I HA -0.309 3.862 4.170 0.003 0.000 0.245 762 I C 2.518 178.663 176.117 0.048 0.000 1.100 762 I CA 1.217 62.566 61.300 0.081 0.000 1.374 762 I CB -0.623 37.413 38.000 0.059 0.000 1.057 762 I HN 0.136 nan 8.210 nan 0.000 0.413 763 A N -0.363 122.484 122.820 0.045 0.000 1.930 763 A HA -0.178 4.144 4.320 0.003 0.000 0.217 763 A C 2.031 179.618 177.584 0.005 0.000 1.175 763 A CA 1.382 53.433 52.037 0.023 0.000 0.627 763 A CB -0.832 18.182 19.000 0.023 0.000 0.815 763 A HN 0.575 nan 8.150 nan 0.000 0.443 764 C N -0.685 118.612 119.300 -0.006 0.000 2.614 764 C HA 0.509 4.971 4.460 0.003 0.000 0.299 764 C C 1.762 176.712 174.990 -0.066 0.000 1.293 764 C CA -0.215 58.777 59.018 -0.042 0.000 1.713 764 C CB -1.210 26.491 27.740 -0.065 0.000 1.890 764 C HN 1.028 nan 8.230 nan 0.000 0.602 765 G N 1.256 110.031 108.800 -0.042 0.000 2.179 765 G HA2 -0.202 3.760 3.960 0.003 0.000 0.257 765 G HA3 -0.202 3.760 3.960 0.003 0.000 0.257 765 G C 0.147 174.999 174.900 -0.080 0.000 1.010 765 G CA 0.184 45.257 45.100 -0.045 0.000 0.736 765 G HN 0.533 nan 8.290 nan 0.000 0.513 766 Q N -0.008 119.713 119.800 -0.132 0.000 2.397 766 Q HA 0.364 4.705 4.340 0.003 0.000 0.193 766 Q C -0.063 175.900 176.000 -0.062 0.000 1.083 766 Q CA -0.377 55.286 55.803 -0.233 0.000 1.108 766 Q CB 0.434 28.746 28.738 -0.710 0.000 1.172 766 Q HN 0.324 nan 8.270 nan 0.000 0.617 767 D N -0.267 120.121 120.400 -0.020 0.000 2.428 767 D HA 0.300 4.941 4.640 0.003 0.000 0.221 767 D C 0.266 176.696 176.300 0.215 0.000 1.123 767 D CA -0.193 53.854 54.000 0.079 0.000 0.869 767 D CB 0.955 41.789 40.800 0.057 0.000 1.032 767 D HN 0.498 nan 8.370 nan 0.000 0.506 768 A N 3.743 126.673 122.820 0.182 0.000 2.019 768 A HA -0.071 4.250 4.320 0.003 0.000 0.219 768 A C 2.051 179.689 177.584 0.090 0.000 1.164 768 A CA 1.610 53.749 52.037 0.170 0.000 0.644 768 A CB -0.286 18.774 19.000 0.099 0.000 0.805 768 A HN 0.614 nan 8.150 nan 0.000 0.449 769 A N -0.815 122.052 122.820 0.078 0.000 2.070 769 A HA -0.165 4.157 4.320 0.003 0.000 0.220 769 A C 1.906 179.520 177.584 0.050 0.000 1.159 769 A CA 1.372 53.437 52.037 0.048 0.000 0.656 769 A CB -0.418 18.608 19.000 0.043 0.000 0.800 769 A HN 0.654 nan 8.150 nan 0.000 0.453 770 Q N 0.139 119.997 119.800 0.098 0.000 2.482 770 Q HA -0.094 4.247 4.340 0.003 0.000 0.209 770 Q C 1.205 177.228 176.000 0.037 0.000 0.961 770 Q CA 0.524 56.390 55.803 0.104 0.000 0.945 770 Q CB -0.102 28.745 28.738 0.182 0.000 1.012 770 Q HN 0.895 nan 8.270 nan 0.000 0.515 771 N N -0.705 117.964 118.700 -0.052 0.000 2.453 771 N HA -0.122 4.620 4.740 0.003 0.000 0.183 771 N C 1.384 176.836 175.510 -0.095 0.000 1.041 771 N CA 0.797 53.742 53.050 -0.175 0.000 0.900 771 N CB -0.567 37.790 38.487 -0.216 0.000 0.961 771 N HN 0.004 nan 8.380 nan 0.000 0.443 772 V N 0.607 120.494 119.914 -0.044 0.000 2.231 772 V HA -0.175 3.946 4.120 0.003 0.000 0.248 772 V C 2.497 178.577 176.094 -0.024 0.000 1.054 772 V CA 2.312 64.593 62.300 -0.033 0.000 1.015 772 V CB -1.260 30.555 31.823 -0.013 0.000 0.638 772 V HN 0.590 nan 8.190 nan 0.000 0.444 773 G N -1.660 107.142 108.800 0.002 0.000 2.459 773 G HA2 -0.113 3.849 3.960 0.003 0.000 0.213 773 G HA3 -0.113 3.849 3.960 0.003 0.000 0.213 773 G C 1.759 176.681 174.900 0.037 0.000 1.155 773 G CA 0.769 45.886 45.100 0.027 0.000 0.811 773 G HN 0.479 nan 8.290 nan 0.000 0.534 774 S N 1.159 116.870 115.700 0.019 0.000 2.419 774 S HA -0.081 4.391 4.470 0.003 0.000 0.233 774 S C 2.445 177.027 174.600 -0.029 0.000 1.016 774 S CA 1.190 59.400 58.200 0.015 0.000 0.974 774 S CB -0.115 63.090 63.200 0.007 0.000 0.786 774 S HN 0.300 nan 8.310 nan 0.000 0.492 775 S N 1.742 117.401 115.700 -0.068 0.000 2.607 775 S HA 0.104 4.576 4.470 0.003 0.000 0.224 775 S C 0.438 175.037 174.600 -0.002 0.000 0.969 775 S CA -0.107 58.052 58.200 -0.068 0.000 0.927 775 S CB -0.268 62.873 63.200 -0.097 0.000 0.772 775 S HN 0.434 nan 8.310 nan 0.000 0.533 776 N N 1.699 120.431 118.700 0.053 0.000 2.359 776 N HA 0.103 4.845 4.740 0.003 0.000 0.261 776 N C -0.526 175.132 175.510 0.246 0.000 1.267 776 N CA 0.391 53.527 53.050 0.143 0.000 0.864 776 N CB 0.441 39.114 38.487 0.309 0.000 1.063 776 N HN 0.255 nan 8.380 nan 0.000 0.474 777 C N 3.656 123.109 119.300 0.256 0.000 3.247 777 C HA 0.538 5.000 4.460 0.003 0.000 0.375 777 C C -1.004 174.183 174.990 0.329 0.000 1.102 777 C CA -0.980 58.209 59.018 0.285 0.000 1.227 777 C CB 0.453 28.272 27.740 0.132 0.000 1.586 777 C HN 0.758 nan 8.230 nan 0.000 0.544 778 I N 5.005 125.801 120.570 0.376 0.000 2.410 778 I HA 0.505 4.676 4.170 0.003 0.000 0.286 778 I C -0.144 176.083 176.117 0.182 0.000 1.009 778 I CA 0.349 61.849 61.300 0.332 0.000 1.111 778 I CB 1.685 39.908 38.000 0.371 0.000 1.262 778 I HN 0.767 nan 8.210 nan 0.000 0.443 779 T N 8.226 122.867 114.554 0.146 0.000 2.749 779 T HA 0.543 4.895 4.350 0.003 0.000 0.287 779 T C -0.292 174.453 174.700 0.075 0.000 0.970 779 T CA -0.299 61.853 62.100 0.086 0.000 0.980 779 T CB 0.738 69.648 68.868 0.071 0.000 0.924 779 T HN 0.361 nan 8.240 nan 0.000 0.456 780 L N 3.753 125.007 121.223 0.052 0.000 2.354 780 L HA 0.700 5.041 4.340 0.003 0.000 0.269 780 L C -0.356 176.540 176.870 0.044 0.000 1.005 780 L CA -0.879 54.000 54.840 0.065 0.000 0.819 780 L CB 1.987 44.105 42.059 0.097 0.000 1.311 780 L HN 0.433 nan 8.230 nan 0.000 0.423 781 M N 2.835 122.477 119.600 0.070 0.000 2.446 781 M HA 0.469 4.951 4.480 0.003 0.000 0.294 781 M C -1.190 175.183 176.300 0.120 0.000 1.158 781 M CA -0.489 54.854 55.300 0.071 0.000 0.899 781 M CB 2.973 35.592 32.600 0.032 0.000 1.687 781 M HN 0.648 nan 8.290 nan 0.000 0.455 782 E N 1.483 121.788 120.200 0.175 0.000 2.430 782 E HA 0.788 5.140 4.350 0.003 0.000 0.279 782 E C -1.580 175.096 176.600 0.125 0.000 1.003 782 E CA -1.204 55.279 56.400 0.138 0.000 0.801 782 E CB 1.711 31.486 29.700 0.126 0.000 1.313 782 E HN 0.691 nan 8.360 nan 0.000 0.459 783 A N 1.184 124.047 122.820 0.071 0.000 2.440 783 A HA 0.520 4.842 4.320 0.003 0.000 0.251 783 A C -0.065 177.550 177.584 0.051 0.000 1.089 783 A CA 0.227 52.297 52.037 0.055 0.000 0.779 783 A CB 0.853 19.871 19.000 0.030 0.000 1.022 783 A HN 0.496 nan 8.150 nan 0.000 0.492 784 S N 0.387 116.121 115.700 0.056 0.000 2.685 784 S HA 0.827 5.299 4.470 0.003 0.000 0.282 784 S C -0.028 174.591 174.600 0.031 0.000 1.159 784 S CA 0.694 58.920 58.200 0.043 0.000 0.833 784 S CB 1.136 64.390 63.200 0.091 0.000 1.151 784 S HN 2.775 nan 8.310 nan 0.000 0.485 785 G N 2.187 110.999 108.800 0.021 0.000 2.795 785 G HA2 -0.111 3.851 3.960 0.003 0.000 0.664 785 G HA3 -0.111 3.851 3.960 0.003 0.000 0.664 785 G C -2.201 172.704 174.900 0.009 0.000 1.381 785 G CA -0.249 44.862 45.100 0.017 0.000 0.853 785 G HN 0.603 nan 8.290 nan 0.000 0.545 786 P HA -0.088 nan 4.420 nan 0.000 0.218 786 P C 1.672 178.974 177.300 0.004 0.000 1.154 786 P CA 2.727 65.830 63.100 0.004 0.000 0.872 786 P CB 0.136 31.840 31.700 0.005 0.000 0.790 787 T N -3.153 111.405 114.554 0.007 0.000 3.174 787 T HA 0.168 4.520 4.350 0.003 0.000 0.269 787 T C 0.458 175.163 174.700 0.008 0.000 1.017 787 T CA -0.346 61.758 62.100 0.006 0.000 0.899 787 T CB -1.512 67.360 68.868 0.007 0.000 1.077 787 T HN 0.089 nan 8.240 nan 0.000 0.552 788 N N 1.245 119.950 118.700 0.010 0.000 2.708 788 N HA -0.161 4.581 4.740 0.003 0.000 0.249 788 N C 0.221 175.741 175.510 0.018 0.000 1.097 788 N CA 0.873 53.931 53.050 0.013 0.000 0.710 788 N CB -0.336 38.156 38.487 0.009 0.000 1.032 788 N HN 0.652 nan 8.380 nan 0.000 0.551 789 E N -0.545 119.666 120.200 0.019 0.000 2.511 789 E HA 0.054 4.406 4.350 0.003 0.000 0.209 789 E C -0.523 176.091 176.600 0.025 0.000 0.986 789 E CA -0.151 56.261 56.400 0.019 0.000 0.974 789 E CB 0.448 30.157 29.700 0.014 0.000 1.030 789 E HN 0.297 nan 8.360 nan 0.000 0.490 790 D N 0.908 121.327 120.400 0.032 0.000 2.312 790 D HA 0.173 4.815 4.640 0.003 0.000 0.248 790 D C -0.522 175.812 176.300 0.056 0.000 1.086 790 D CA -0.376 53.648 54.000 0.040 0.000 0.948 790 D CB 1.737 42.564 40.800 0.044 0.000 1.162 790 D HN -0.050 nan 8.370 nan 0.000 0.446 791 L N 2.661 123.917 121.223 0.054 0.000 2.262 791 L HA 0.232 4.574 4.340 0.003 0.000 0.288 791 L C -1.274 175.645 176.870 0.081 0.000 1.035 791 L CA -0.696 54.181 54.840 0.060 0.000 0.820 791 L CB 0.481 42.555 42.059 0.026 0.000 1.204 791 L HN 0.232 nan 8.230 nan 0.000 0.424 792 Y N 6.229 126.535 120.300 0.010 0.000 2.327 792 Y HA 0.592 5.143 4.550 0.003 0.000 0.336 792 Y C -0.770 175.139 175.900 0.015 0.000 1.035 792 Y CA -0.485 57.622 58.100 0.012 0.000 1.165 792 Y CB 0.947 39.412 38.460 0.009 0.000 1.181 792 Y HN 0.638 nan 8.280 nan 0.000 0.494 793 I N 6.126 126.248 120.570 -0.747 0.000 2.647 793 I HA 0.583 4.754 4.170 0.003 0.000 0.295 793 I C -1.410 174.294 176.117 -0.688 0.000 1.078 793 I CA -0.401 60.580 61.300 -0.531 0.000 1.048 793 I CB 1.668 39.531 38.000 -0.228 0.000 1.239 793 I HN 0.760 nan 8.210 nan 0.000 0.421 794 S N 5.953 121.425 115.700 -0.381 0.000 2.541 794 S HA 0.690 5.161 4.470 0.003 0.000 0.280 794 S C -1.312 173.254 174.600 -0.056 0.000 1.112 794 S CA -0.626 57.456 58.200 -0.197 0.000 0.925 794 S CB 1.564 64.736 63.200 -0.045 0.000 1.067 794 S HN 0.685 nan 8.310 nan 0.000 0.479 795 C N 2.466 121.752 119.300 -0.023 0.000 2.396 795 C HA 0.814 5.276 4.460 0.003 0.000 0.321 795 C C -0.146 174.863 174.990 0.032 0.000 1.233 795 C CA -0.340 58.690 59.018 0.020 0.000 1.440 795 C CB 1.096 28.846 27.740 0.016 0.000 2.110 795 C HN 0.976 nan 8.230 nan 0.000 0.473 796 T N 4.945 119.534 114.554 0.058 0.000 2.786 796 T HA 0.558 4.910 4.350 0.003 0.000 0.283 796 T C -0.433 174.309 174.700 0.069 0.000 0.992 796 T CA -0.254 61.868 62.100 0.035 0.000 0.954 796 T CB 0.848 69.717 68.868 0.001 0.000 0.934 796 T HN 0.560 nan 8.240 nan 0.000 0.440 797 M N 5.229 124.855 119.600 0.044 0.000 2.022 797 M HA 0.273 4.755 4.480 0.003 0.000 0.298 797 M C -1.919 174.397 176.300 0.027 0.000 0.909 797 M CA -2.091 53.255 55.300 0.076 0.000 0.914 797 M CB 2.669 35.309 32.600 0.065 0.000 1.486 797 M HN 0.279 nan 8.290 nan 0.000 0.415 798 P HA 0.011 nan 4.420 nan 0.000 0.245 798 P C 0.023 177.323 177.300 0.001 0.000 1.206 798 P CA 0.620 63.686 63.100 -0.057 0.000 0.781 798 P CB 0.262 31.836 31.700 -0.211 0.000 0.994 799 S N -0.799 114.937 115.700 0.059 0.000 2.472 799 S HA 0.364 4.836 4.470 0.003 0.000 0.191 799 S C -0.175 174.470 174.600 0.075 0.000 1.244 799 S CA -0.650 57.588 58.200 0.063 0.000 1.227 799 S CB -1.047 62.203 63.200 0.084 0.000 1.381 799 S HN -0.080 nan 8.310 nan 0.000 0.394 800 I N 2.299 122.911 120.570 0.070 0.000 2.347 800 I HA 0.200 4.372 4.170 0.003 0.000 0.294 800 I C 0.038 176.217 176.117 0.104 0.000 1.090 800 I CA -0.060 61.302 61.300 0.104 0.000 1.314 800 I CB 0.593 38.646 38.000 0.089 0.000 1.423 800 I HN 0.437 nan 8.210 nan 0.000 0.503 801 E N 7.464 127.754 120.200 0.149 0.000 2.046 801 E HA 0.565 4.917 4.350 0.003 0.000 0.279 801 E C -0.659 175.972 176.600 0.051 0.000 0.989 801 E CA -0.096 56.364 56.400 0.099 0.000 0.798 801 E CB 1.620 31.385 29.700 0.108 0.000 1.086 801 E HN 0.483 nan 8.360 nan 0.000 0.399 802 I N 1.477 122.026 120.570 -0.036 0.000 3.102 802 I HA 0.721 4.893 4.170 0.003 0.000 0.310 802 I C -0.743 175.295 176.117 -0.131 0.000 1.246 802 I CA -0.611 60.593 61.300 -0.159 0.000 0.979 802 I CB 2.274 40.187 38.000 -0.146 0.000 1.267 802 I HN 0.575 nan 8.210 nan 0.000 0.451 803 G N 0.377 109.077 108.800 -0.168 0.000 2.673 803 G HA2 0.427 4.389 3.960 0.003 0.000 0.292 803 G HA3 0.427 4.389 3.960 0.003 0.000 0.292 803 G C -0.456 174.365 174.900 -0.131 0.000 1.450 803 G CA 0.240 45.262 45.100 -0.129 0.000 0.837 803 G HN 0.600 nan 8.290 nan 0.000 0.505 804 T N -2.623 111.865 114.554 -0.110 0.000 3.084 804 T HA 0.485 4.837 4.350 0.003 0.000 0.270 804 T C 0.050 174.702 174.700 -0.080 0.000 1.008 804 T CA 0.040 62.084 62.100 -0.095 0.000 0.900 804 T CB 0.239 69.057 68.868 -0.084 0.000 1.084 804 T HN 0.773 nan 8.240 nan 0.000 0.538 805 V N 0.442 120.307 119.914 -0.082 0.000 2.888 805 V HA 0.845 4.967 4.120 0.003 0.000 0.309 805 V C 0.469 176.528 176.094 -0.058 0.000 1.114 805 V CA -0.170 62.091 62.300 -0.066 0.000 0.940 805 V CB 0.969 32.750 31.823 -0.070 0.000 1.021 805 V HN 0.837 nan 8.190 nan 0.000 0.426 806 G N 2.069 110.843 108.800 -0.043 0.000 2.663 806 G HA2 0.468 4.429 3.960 0.003 0.000 0.686 806 G HA3 0.468 4.429 3.960 0.003 0.000 0.686 806 G C 0.459 175.339 174.900 -0.033 0.000 1.246 806 G CA -0.088 44.992 45.100 -0.033 0.000 0.795 806 G HN 2.410 nan 8.290 nan 0.000 0.627 807 G N 0.172 108.960 108.800 -0.021 0.000 2.611 807 G HA2 0.129 4.090 3.960 0.003 0.000 0.301 807 G HA3 0.129 4.090 3.960 0.003 0.000 0.301 807 G C 1.979 176.870 174.900 -0.015 0.000 1.233 807 G CA 2.056 47.147 45.100 -0.015 0.000 0.993 807 G HN 2.515 nan 8.290 nan 0.000 0.553 808 G N -0.478 108.312 108.800 -0.017 0.000 2.509 808 G HA2 0.179 4.141 3.960 0.003 0.000 0.218 808 G HA3 0.179 4.141 3.960 0.003 0.000 0.218 808 G C 1.797 176.681 174.900 -0.027 0.000 1.124 808 G CA 2.237 47.330 45.100 -0.013 0.000 0.776 808 G HN 1.907 nan 8.290 nan 0.000 0.547 809 T N -2.138 112.391 114.554 -0.041 0.000 3.160 809 T HA 0.050 4.402 4.350 0.003 0.000 0.257 809 T C 1.693 176.368 174.700 -0.042 0.000 1.147 809 T CA 0.486 62.557 62.100 -0.049 0.000 1.064 809 T CB -0.116 68.714 68.868 -0.063 0.000 0.949 809 T HN 0.109 nan 8.240 nan 0.000 0.526 810 N N 0.759 119.437 118.700 -0.037 0.000 2.353 810 N HA 0.244 4.985 4.740 0.003 0.000 0.185 810 N C 0.157 175.638 175.510 -0.049 0.000 1.098 810 N CA 0.073 53.100 53.050 -0.038 0.000 0.872 810 N CB 0.109 38.577 38.487 -0.031 0.000 0.970 810 N HN 0.496 nan 8.380 nan 0.000 0.467 811 L N 1.137 122.333 121.223 -0.045 0.000 2.371 811 L HA 0.221 4.563 4.340 0.003 0.000 0.272 811 L C 1.815 178.643 176.870 -0.069 0.000 1.124 811 L CA -0.406 54.396 54.840 -0.062 0.000 0.816 811 L CB 1.196 43.241 42.059 -0.024 0.000 1.129 811 L HN -0.101 nan 8.230 nan 0.000 0.448 812 L N 2.711 123.872 121.223 -0.104 0.000 2.012 812 L HA -0.151 4.191 4.340 0.003 0.000 0.210 812 L C -0.434 176.396 176.870 -0.066 0.000 1.073 812 L CA 1.524 56.309 54.840 -0.092 0.000 0.748 812 L CB -1.540 40.445 42.059 -0.123 0.000 0.891 812 L HN 0.594 nan 8.230 nan 0.000 0.431 813 P HA -0.176 nan 4.420 nan 0.000 0.216 813 P C 1.417 178.703 177.300 -0.023 0.000 1.153 813 P CA 1.093 64.173 63.100 -0.033 0.000 0.848 813 P CB -0.086 31.606 31.700 -0.014 0.000 0.787 814 Q N -0.192 119.595 119.800 -0.021 0.000 2.167 814 Q HA -0.150 4.191 4.340 0.003 0.000 0.202 814 Q C 1.998 177.980 176.000 -0.028 0.000 0.970 814 Q CA 1.338 57.129 55.803 -0.021 0.000 0.855 814 Q CB -1.173 27.553 28.738 -0.019 0.000 0.911 814 Q HN 0.445 nan 8.270 nan 0.000 0.438 815 Q N 0.489 120.269 119.800 -0.034 0.000 2.224 815 Q HA -0.002 4.339 4.340 0.003 0.000 0.203 815 Q C 2.034 178.018 176.000 -0.026 0.000 0.970 815 Q CA 1.216 56.999 55.803 -0.034 0.000 0.865 815 Q CB -0.096 28.619 28.738 -0.039 0.000 0.922 815 Q HN 0.513 nan 8.270 nan 0.000 0.445 816 A N -0.064 122.741 122.820 -0.024 0.000 1.898 816 A HA -0.170 4.152 4.320 0.003 0.000 0.216 816 A C 2.237 179.816 177.584 -0.008 0.000 1.181 816 A CA 1.085 53.112 52.037 -0.016 0.000 0.620 816 A CB -0.761 18.229 19.000 -0.017 0.000 0.819 816 A HN 0.468 nan 8.150 nan 0.000 0.442 817 C N -0.813 118.482 119.300 -0.009 0.000 2.440 817 C HA 0.015 4.477 4.460 0.003 0.000 0.278 817 C C 2.626 177.612 174.990 -0.007 0.000 1.295 817 C CA 0.848 59.864 59.018 -0.004 0.000 1.738 817 C CB -1.437 26.301 27.740 -0.004 0.000 1.987 817 C HN 0.618 nan 8.230 nan 0.000 0.492 818 L N 0.135 121.347 121.223 -0.018 0.000 2.056 818 L HA -0.203 4.139 4.340 0.003 0.000 0.207 818 L C 2.767 179.633 176.870 -0.007 0.000 1.078 818 L CA 1.503 56.328 54.840 -0.025 0.000 0.749 818 L CB -0.690 41.347 42.059 -0.038 0.000 0.901 818 L HN 0.429 nan 8.230 nan 0.000 0.433 819 Q N -0.658 119.141 119.800 -0.003 0.000 2.124 819 Q HA -0.265 4.077 4.340 0.003 0.000 0.202 819 Q C 2.251 178.267 176.000 0.027 0.000 0.977 819 Q CA 1.676 57.484 55.803 0.008 0.000 0.850 819 Q CB -0.191 28.547 28.738 0.001 0.000 0.901 819 Q HN 0.482 nan 8.270 nan 0.000 0.429 820 M N 0.291 119.907 119.600 0.027 0.000 2.202 820 M HA -0.184 4.298 4.480 0.003 0.000 0.262 820 M C 1.337 177.688 176.300 0.085 0.000 1.063 820 M CA 1.457 56.784 55.300 0.044 0.000 1.097 820 M CB 0.165 32.786 32.600 0.035 0.000 1.382 820 M HN 0.205 nan 8.290 nan 0.000 0.413 821 L N -0.694 120.576 121.223 0.080 0.000 2.567 821 L HA 0.212 4.553 4.340 0.003 0.000 0.225 821 L C 1.229 178.198 176.870 0.164 0.000 1.119 821 L CA 0.382 55.301 54.840 0.131 0.000 0.871 821 L CB -0.306 41.752 42.059 -0.002 0.000 1.036 821 L HN 0.642 nan 8.230 nan 0.000 0.459 822 G N 0.991 109.851 108.800 0.099 0.000 2.176 822 G HA2 -0.258 3.703 3.960 0.003 0.000 0.252 822 G HA3 -0.258 3.703 3.960 0.003 0.000 0.252 822 G C 0.563 175.496 174.900 0.056 0.000 1.024 822 G CA 0.424 45.575 45.100 0.086 0.000 0.755 822 G HN 0.367 nan 8.290 nan 0.000 0.507 823 V N -3.491 116.435 119.914 0.019 0.000 3.252 823 V HA 0.474 4.596 4.120 0.003 0.000 0.320 823 V C 0.704 176.782 176.094 -0.026 0.000 1.459 823 V CA 0.360 62.654 62.300 -0.011 0.000 1.095 823 V CB 0.809 32.605 31.823 -0.044 0.000 0.997 823 V HN 0.426 nan 8.190 nan 0.000 0.469 824 Q N 2.059 121.848 119.800 -0.018 0.000 2.337 824 Q HA 0.453 4.795 4.340 0.003 0.000 0.270 824 Q C 0.789 176.772 176.000 -0.028 0.000 1.002 824 Q CA 1.828 57.615 55.803 -0.027 0.000 0.888 824 Q CB 0.998 29.723 28.738 -0.021 0.000 1.222 824 Q HN 1.146 nan 8.270 nan 0.000 0.400 825 G N 2.409 111.187 108.800 -0.038 0.000 2.752 825 G HA2 -0.185 3.777 3.960 0.003 0.000 0.234 825 G HA3 -0.185 3.777 3.960 0.003 0.000 0.234 825 G C -0.592 174.282 174.900 -0.043 0.000 1.367 825 G CA -0.258 44.820 45.100 -0.037 0.000 0.879 825 G HN 1.027 nan 8.290 nan 0.000 0.563 826 A N -1.266 121.530 122.820 -0.039 0.000 2.371 826 A HA 0.527 4.849 4.320 0.003 0.000 0.257 826 A C 0.823 178.393 177.584 -0.023 0.000 1.089 826 A CA 0.734 52.742 52.037 -0.047 0.000 0.794 826 A CB 0.825 19.804 19.000 -0.035 0.000 1.029 826 A HN 2.308 nan 8.150 nan 0.000 0.488 827 C N 3.706 122.990 119.300 -0.026 0.000 2.168 827 C HA 0.383 4.844 4.460 0.003 0.000 0.333 827 C C 1.388 176.391 174.990 0.022 0.000 1.106 827 C CA -0.735 58.282 59.018 -0.002 0.000 1.574 827 C CB -1.583 26.154 27.740 -0.005 0.000 2.055 827 C HN 0.962 nan 8.230 nan 0.000 0.473 828 K N 1.781 122.201 120.400 0.033 0.000 2.097 828 K HA -0.085 4.237 4.320 0.003 0.000 0.205 828 K C 0.972 177.608 176.600 0.060 0.000 1.050 828 K CA 1.471 57.793 56.287 0.057 0.000 0.938 828 K CB 0.112 32.641 32.500 0.049 0.000 0.718 828 K HN 0.677 nan 8.250 nan 0.000 0.442 829 D N 0.336 120.762 120.400 0.043 0.000 2.349 829 D HA -0.041 4.601 4.640 0.003 0.000 0.224 829 D C 0.003 176.329 176.300 0.044 0.000 1.029 829 D CA 0.700 54.724 54.000 0.040 0.000 0.879 829 D CB 0.094 40.911 40.800 0.029 0.000 0.906 829 D HN 0.061 nan 8.370 nan 0.000 0.528 830 N N 0.094 118.822 118.700 0.047 0.000 2.884 830 N HA 0.113 4.855 4.740 0.003 0.000 0.211 830 N C -2.988 172.547 175.510 0.041 0.000 1.442 830 N CA -1.161 51.917 53.050 0.046 0.000 0.757 830 N CB 0.751 39.257 38.487 0.032 0.000 1.461 830 N HN -0.280 nan 8.380 nan 0.000 0.557 831 P HA 0.152 nan 4.420 nan 0.000 0.260 831 P C 0.891 178.173 177.300 -0.030 0.000 1.172 831 P CA 1.410 64.528 63.100 0.030 0.000 0.760 831 P CB 0.384 32.219 31.700 0.225 0.000 0.773 832 G N 3.135 111.874 108.800 -0.101 0.000 2.213 832 G HA2 -0.283 3.679 3.960 0.003 0.000 0.236 832 G HA3 -0.283 3.679 3.960 0.003 0.000 0.236 832 G C 1.137 176.007 174.900 -0.050 0.000 0.991 832 G CA 0.408 45.456 45.100 -0.087 0.000 0.629 832 G HN 0.525 nan 8.290 nan 0.000 0.517 833 E N 1.050 121.232 120.200 -0.029 0.000 2.204 833 E HA 0.002 4.354 4.350 0.003 0.000 0.194 833 E C 2.184 178.771 176.600 -0.022 0.000 0.989 833 E CA 1.754 58.145 56.400 -0.014 0.000 0.824 833 E CB -0.234 29.468 29.700 0.004 0.000 0.756 833 E HN 0.488 nan 8.360 nan 0.000 0.477 834 N N -0.029 118.649 118.700 -0.036 0.000 2.171 834 N HA -0.028 4.714 4.740 0.003 0.000 0.184 834 N C 1.480 176.953 175.510 -0.061 0.000 1.021 834 N CA 1.412 54.437 53.050 -0.041 0.000 0.854 834 N CB -0.488 37.973 38.487 -0.044 0.000 0.994 834 N HN 0.279 nan 8.380 nan 0.000 0.426 835 A N 1.197 123.974 122.820 -0.072 0.000 1.898 835 A HA -0.064 4.258 4.320 0.003 0.000 0.216 835 A C 2.236 179.781 177.584 -0.066 0.000 1.181 835 A CA 1.021 53.010 52.037 -0.080 0.000 0.620 835 A CB -0.347 18.602 19.000 -0.086 0.000 0.819 835 A HN 0.180 nan 8.150 nan 0.000 0.442 836 R N -1.160 119.310 120.500 -0.050 0.000 2.081 836 R HA -0.174 4.167 4.340 0.003 0.000 0.235 836 R C 2.510 178.783 176.300 -0.045 0.000 1.131 836 R CA 1.689 57.767 56.100 -0.037 0.000 0.960 836 R CB -0.232 30.055 30.300 -0.022 0.000 0.856 836 R HN 0.623 nan 8.270 nan 0.000 0.436 837 Q N 0.922 120.692 119.800 -0.050 0.000 2.084 837 Q HA -0.149 4.192 4.340 0.003 0.000 0.202 837 Q C 1.878 177.789 176.000 -0.148 0.000 0.978 837 Q CA 1.358 57.118 55.803 -0.072 0.000 0.844 837 Q CB -0.303 28.413 28.738 -0.037 0.000 0.898 837 Q HN 0.216 nan 8.270 nan 0.000 0.426 838 L N 0.175 121.319 121.223 -0.131 0.000 2.046 838 L HA -0.016 4.326 4.340 0.003 0.000 0.208 838 L C 2.099 178.901 176.870 -0.115 0.000 1.077 838 L CA 2.255 57.005 54.840 -0.151 0.000 0.747 838 L CB -1.224 40.760 42.059 -0.124 0.000 0.896 838 L HN 0.256 nan 8.230 nan 0.000 0.432 839 A N -0.433 122.343 122.820 -0.074 0.000 1.940 839 A HA -0.245 4.076 4.320 0.003 0.000 0.219 839 A C 2.412 179.971 177.584 -0.042 0.000 1.176 839 A CA 1.937 53.954 52.037 -0.033 0.000 0.631 839 A CB -0.546 18.442 19.000 -0.020 0.000 0.814 839 A HN 0.526 nan 8.150 nan 0.000 0.446 840 R N -0.683 119.777 120.500 -0.067 0.000 2.075 840 R HA 0.009 4.351 4.340 0.003 0.000 0.232 840 R C 1.973 178.213 176.300 -0.100 0.000 1.126 840 R CA 1.487 57.549 56.100 -0.063 0.000 0.963 840 R CB -0.448 29.822 30.300 -0.049 0.000 0.858 840 R HN 0.571 nan 8.270 nan 0.000 0.435 841 I N 0.151 120.603 120.570 -0.197 0.000 2.226 841 I HA -0.259 3.912 4.170 0.003 0.000 0.245 841 I C 2.200 178.246 176.117 -0.119 0.000 1.100 841 I CA 1.075 62.219 61.300 -0.259 0.000 1.374 841 I CB -0.206 37.529 38.000 -0.441 0.000 1.057 841 I HN -0.018 nan 8.210 nan 0.000 0.413 842 V N -0.007 119.864 119.914 -0.072 0.000 2.295 842 V HA -0.362 3.760 4.120 0.003 0.000 0.246 842 V C 2.584 178.668 176.094 -0.017 0.000 1.049 842 V CA 2.046 64.338 62.300 -0.014 0.000 1.024 842 V CB -0.482 31.374 31.823 0.055 0.000 0.648 842 V HN 0.640 nan 8.190 nan 0.000 0.447 843 C N 0.715 120.006 119.300 -0.015 0.000 2.429 843 C HA -0.068 4.394 4.460 0.003 0.000 0.277 843 C C 2.957 177.941 174.990 -0.010 0.000 1.262 843 C CA 0.979 59.993 59.018 -0.006 0.000 1.733 843 C CB -1.526 26.213 27.740 -0.001 0.000 2.010 843 C HN 0.660 nan 8.230 nan 0.000 0.483 844 G N -0.654 108.137 108.800 -0.015 0.000 2.422 844 G HA2 -0.158 3.804 3.960 0.003 0.000 0.218 844 G HA3 -0.158 3.804 3.960 0.003 0.000 0.218 844 G C 1.763 176.662 174.900 -0.001 0.000 1.146 844 G CA 1.604 46.703 45.100 -0.002 0.000 0.769 844 G HN 0.550 nan 8.290 nan 0.000 0.547 845 T N 0.708 115.254 114.554 -0.014 0.000 2.857 845 T HA -0.051 4.301 4.350 0.003 0.000 0.266 845 T C 2.521 177.206 174.700 -0.025 0.000 1.048 845 T CA 0.918 63.010 62.100 -0.013 0.000 1.139 845 T CB -0.165 68.691 68.868 -0.022 0.000 0.874 845 T HN 0.047 nan 8.240 nan 0.000 0.455 846 V N 1.778 121.672 119.914 -0.033 0.000 2.332 846 V HA -0.216 3.905 4.120 0.003 0.000 0.248 846 V C 2.451 178.539 176.094 -0.010 0.000 1.055 846 V CA 1.833 64.107 62.300 -0.043 0.000 1.038 846 V CB -0.561 31.243 31.823 -0.032 0.000 0.651 846 V HN 0.487 nan 8.190 nan 0.000 0.450 847 M N -0.344 119.254 119.600 -0.004 0.000 2.159 847 M HA -0.170 4.312 4.480 0.003 0.000 0.263 847 M C 2.134 178.439 176.300 0.010 0.000 1.063 847 M CA 2.144 57.444 55.300 -0.001 0.000 1.110 847 M CB -0.264 32.325 32.600 -0.018 0.000 1.374 847 M HN 0.360 nan 8.290 nan 0.000 0.411 848 A N -0.016 122.811 122.820 0.012 0.000 1.902 848 A HA -0.056 4.266 4.320 0.003 0.000 0.217 848 A C 2.257 179.869 177.584 0.047 0.000 1.181 848 A CA 1.818 53.869 52.037 0.023 0.000 0.623 848 A CB -1.630 17.383 19.000 0.022 0.000 0.818 848 A HN 0.621 nan 8.150 nan 0.000 0.443 849 G N -0.547 108.282 108.800 0.048 0.000 2.418 849 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 849 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 849 G C 1.397 176.467 174.900 0.283 0.000 1.158 849 G CA 0.950 46.127 45.100 0.129 0.000 0.771 849 G HN 0.483 nan 8.290 nan 0.000 0.545 850 E N 0.454 120.753 120.200 0.165 0.000 2.077 850 E HA -0.054 4.297 4.350 0.003 0.000 0.193 850 E C 2.682 179.320 176.600 0.063 0.000 0.989 850 E CA 0.402 56.881 56.400 0.131 0.000 0.800 850 E CB -0.393 29.353 29.700 0.076 0.000 0.746 850 E HN 0.414 nan 8.360 nan 0.000 0.452 851 L N 0.584 121.833 121.223 0.044 0.000 1.989 851 L HA -0.217 4.125 4.340 0.003 0.000 0.211 851 L C 2.750 179.632 176.870 0.020 0.000 1.071 851 L CA 1.444 56.296 54.840 0.019 0.000 0.749 851 L CB -0.472 41.594 42.059 0.012 0.000 0.890 851 L HN 0.127 nan 8.230 nan 0.000 0.431 852 S N -0.285 115.439 115.700 0.040 0.000 2.368 852 S HA -0.179 4.293 4.470 0.003 0.000 0.224 852 S C 1.865 176.467 174.600 0.003 0.000 1.029 852 S CA 1.276 59.496 58.200 0.034 0.000 0.988 852 S CB -0.198 63.036 63.200 0.056 0.000 0.838 852 S HN 0.274 nan 8.310 nan 0.000 0.462 853 L N 1.628 122.834 121.223 -0.029 0.000 2.056 853 L HA 0.083 4.425 4.340 0.003 0.000 0.207 853 L C 2.215 179.023 176.870 -0.104 0.000 1.078 853 L CA 1.824 56.575 54.840 -0.148 0.000 0.749 853 L CB -0.677 41.105 42.059 -0.462 0.000 0.901 853 L HN 0.295 nan 8.230 nan 0.000 0.433 854 M N -0.667 118.893 119.600 -0.067 0.000 2.213 854 M HA -0.112 4.370 4.480 0.003 0.000 0.263 854 M C 2.371 178.643 176.300 -0.047 0.000 1.062 854 M CA 1.598 56.868 55.300 -0.050 0.000 1.105 854 M CB -1.623 30.962 32.600 -0.025 0.000 1.385 854 M HN 0.446 nan 8.290 nan 0.000 0.417 855 A N 0.334 123.132 122.820 -0.036 0.000 1.873 855 A HA 0.044 4.366 4.320 0.003 0.000 0.215 855 A C 2.457 179.998 177.584 -0.071 0.000 1.186 855 A CA 1.971 53.984 52.037 -0.041 0.000 0.616 855 A CB -0.875 18.117 19.000 -0.013 0.000 0.823 855 A HN 0.460 nan 8.150 nan 0.000 0.442 856 A N -0.267 122.526 122.820 -0.046 0.000 1.933 856 A HA -0.033 4.289 4.320 0.003 0.000 0.218 856 A C 2.163 179.697 177.584 -0.083 0.000 1.175 856 A CA 1.501 53.514 52.037 -0.039 0.000 0.628 856 A CB -0.585 18.423 19.000 0.013 0.000 0.814 856 A HN 0.473 nan 8.150 nan 0.000 0.444 857 L N -0.952 120.225 121.223 -0.077 0.000 2.093 857 L HA -0.150 4.192 4.340 0.003 0.000 0.208 857 L C 3.089 179.907 176.870 -0.087 0.000 1.085 857 L CA 0.946 55.741 54.840 -0.074 0.000 0.755 857 L CB -0.553 41.465 42.059 -0.067 0.000 0.904 857 L HN 0.430 nan 8.230 nan 0.000 0.435 858 A N 0.132 122.896 122.820 -0.093 0.000 1.902 858 A HA -0.118 4.204 4.320 0.003 0.000 0.217 858 A C 2.357 179.858 177.584 -0.138 0.000 1.181 858 A CA 1.722 53.704 52.037 -0.092 0.000 0.623 858 A CB -0.600 18.357 19.000 -0.073 0.000 0.818 858 A HN 0.384 nan 8.150 nan 0.000 0.443 859 A N -1.815 120.861 122.820 -0.239 0.000 2.238 859 A HA 0.418 4.740 4.320 0.003 0.000 0.208 859 A C 1.681 179.012 177.584 -0.422 0.000 1.177 859 A CA 1.141 52.935 52.037 -0.403 0.000 0.804 859 A CB -0.942 17.630 19.000 -0.714 0.000 0.823 859 A HN 1.947 nan 8.150 nan 0.000 0.482 860 G N -0.949 107.709 108.800 -0.236 0.000 2.198 860 G HA2 -0.282 3.680 3.960 0.003 0.000 0.257 860 G HA3 -0.282 3.680 3.960 0.003 0.000 0.257 860 G C 0.200 175.131 174.900 0.052 0.000 1.042 860 G CA 0.673 45.724 45.100 -0.082 0.000 0.791 860 G HN 0.822 nan 8.290 nan 0.000 0.502 861 H N -1.551 117.508 119.070 -0.018 0.000 2.586 861 H HA 0.293 4.851 4.556 0.003 0.000 0.273 861 H C 2.364 177.679 175.328 -0.021 0.000 0.997 861 H CA -0.049 55.989 56.048 -0.017 0.000 1.177 861 H CB 0.559 30.312 29.762 -0.014 0.000 1.471 861 H HN 0.316 nan 8.280 nan 0.000 0.538 862 L N 0.746 122.016 121.223 0.077 0.000 1.955 862 L HA -0.190 4.152 4.340 0.003 0.000 0.213 862 L C 2.023 178.907 176.870 0.022 0.000 1.072 862 L CA 1.606 56.462 54.840 0.027 0.000 0.755 862 L CB -0.543 41.510 42.059 -0.010 0.000 0.888 862 L HN 0.059 nan 8.230 nan 0.000 0.432 863 V N -0.491 119.434 119.914 0.019 0.000 2.343 863 V HA -0.273 3.849 4.120 0.003 0.000 0.247 863 V C 2.609 178.709 176.094 0.011 0.000 1.051 863 V CA 1.960 64.266 62.300 0.011 0.000 1.036 863 V CB -0.784 31.044 31.823 0.008 0.000 0.654 863 V HN 0.447 nan 8.190 nan 0.000 0.451 864 K N 1.647 122.059 120.400 0.020 0.000 2.152 864 K HA -0.113 4.209 4.320 0.003 0.000 0.206 864 K C 1.450 178.040 176.600 -0.017 0.000 1.048 864 K CA 1.155 57.442 56.287 -0.001 0.000 0.933 864 K CB -0.495 32.002 32.500 -0.005 0.000 0.721 864 K HN 0.738 nan 8.250 nan 0.000 0.447 865 S N 0.000 115.698 115.700 -0.003 0.000 2.498 865 S HA 0.000 4.472 4.470 0.003 0.000 0.327 865 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 865 S CB 0.000 63.206 63.200 0.009 0.000 0.593 865 S HN 0.000 nan 8.310 nan 0.000 0.517