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 3cio_1_D DATA FIRST_RESID 452 DATA SEQUENCE GVEAPEQLEE HGISVYATIP MSEWLDKRTR LXXXXXXXXX QRHRTKNIPF DATA SEQUENCE LAVDNPADSA VEAVRALRTS LHFAMMETEN NILMITGATP DSGKTFVSST DATA SEQUENCE LAAVIAQSDQ KVLFIDADLR RGYSHNLFTV SNEHGLSEYL AGKDELNKVI DATA SEQUENCE QHFGKGGFDV ITRGQVPPNP SELLMRDRMR QLLEWANDHY DLVIVDTPPM DATA SEQUENCE LAVSDAAVVG RSVGTSLLVA RFGLNTAKEV SLSMQRLEQA GVNIKGAILN DATA SEQUENCE GVIKRASTAY SYGY 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 452 G HA2 0.000 nan 3.960 nan 0.000 0.244 452 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 452 G C 0.000 174.932 174.900 0.053 0.000 0.946 452 G CA 0.000 45.118 45.100 0.031 0.000 0.502 453 V N -0.221 119.742 119.914 0.082 0.000 2.697 453 V HA 0.800 4.919 4.120 -0.000 0.000 0.300 453 V C -1.430 174.806 176.094 0.236 0.000 1.115 453 V CA -0.433 61.938 62.300 0.118 0.000 0.912 453 V CB 1.608 33.473 31.823 0.069 0.000 1.024 453 V HN 1.040 nan 8.190 nan 0.000 0.431 454 E N 5.093 125.423 120.200 0.217 0.000 2.291 454 E HA 0.821 5.171 4.350 -0.000 0.000 0.276 454 E C -0.564 176.091 176.600 0.091 0.000 0.896 454 E CA 0.274 56.807 56.400 0.221 0.000 0.774 454 E CB 2.223 32.150 29.700 0.378 0.000 1.227 454 E HN 0.985 nan 8.360 nan 0.000 0.413 455 A N 4.102 126.939 122.820 0.027 0.000 3.421 455 A HA 0.535 4.855 4.320 -0.000 0.000 0.174 455 A C -1.961 175.611 177.584 -0.020 0.000 0.804 455 A CA -0.424 51.625 52.037 0.019 0.000 1.121 455 A CB -0.412 18.611 19.000 0.038 0.000 1.911 455 A HN 0.547 nan 8.150 nan 0.000 0.759 456 P HA -0.100 nan 4.420 nan 0.000 0.219 456 P C 0.584 177.901 177.300 0.028 0.000 1.146 456 P CA 1.665 64.772 63.100 0.012 0.000 0.808 456 P CB 0.008 31.711 31.700 0.005 0.000 0.779 457 E N -0.194 120.021 120.200 0.025 0.000 2.086 457 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 457 E C 2.029 178.669 176.600 0.066 0.000 1.012 457 E CA 1.275 57.697 56.400 0.036 0.000 0.812 457 E CB -0.992 28.724 29.700 0.027 0.000 0.743 457 E HN 0.406 nan 8.360 nan 0.000 0.453 458 Q N -0.340 119.505 119.800 0.075 0.000 2.439 458 Q HA -0.129 4.211 4.340 -0.000 0.000 0.211 458 Q C 1.272 177.364 176.000 0.152 0.000 0.978 458 Q CA 0.640 56.515 55.803 0.119 0.000 0.897 458 Q CB 0.178 28.977 28.738 0.101 0.000 0.956 458 Q HN 0.217 nan 8.270 nan 0.000 0.483 459 L N 0.046 121.329 121.223 0.098 0.000 2.286 459 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 459 L C 2.098 179.044 176.870 0.126 0.000 1.068 459 L CA 0.975 55.863 54.840 0.080 0.000 0.811 459 L CB -0.890 41.193 42.059 0.040 0.000 0.989 459 L HN 0.201 nan 8.230 nan 0.000 0.467 460 E N 0.217 120.472 120.200 0.091 0.000 2.160 460 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 460 E C 1.854 178.507 176.600 0.088 0.000 0.991 460 E CA 0.662 57.104 56.400 0.069 0.000 0.810 460 E CB 0.026 29.749 29.700 0.037 0.000 0.742 460 E HN 0.379 nan 8.360 nan 0.000 0.466 461 E N 0.893 121.165 120.200 0.120 0.000 2.033 461 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 461 E C 1.461 178.080 176.600 0.031 0.000 1.011 461 E CA 1.298 57.738 56.400 0.066 0.000 0.815 461 E CB -0.292 29.445 29.700 0.062 0.000 0.755 461 E HN 0.440 nan 8.360 nan 0.000 0.451 462 H N -1.068 118.013 119.070 0.019 0.000 2.574 462 H HA 0.190 4.746 4.556 -0.000 0.000 0.277 462 H C 1.307 176.646 175.328 0.019 0.000 1.058 462 H CA 0.798 56.858 56.048 0.019 0.000 1.171 462 H CB -0.251 29.524 29.762 0.022 0.000 1.304 462 H HN 0.438 nan 8.280 nan 0.000 0.620 463 G N 0.387 109.257 108.800 0.117 0.000 2.234 463 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.260 463 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.260 463 G C 0.431 175.378 174.900 0.078 0.000 0.987 463 G CA 0.130 45.275 45.100 0.075 0.000 0.625 463 G HN 0.436 nan 8.290 nan 0.000 0.532 464 I N 2.266 122.895 120.570 0.098 0.000 2.664 464 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 464 I C 1.069 177.233 176.117 0.079 0.000 1.154 464 I CA 0.414 61.763 61.300 0.081 0.000 1.402 464 I CB 1.011 39.048 38.000 0.062 0.000 1.395 464 I HN 0.173 nan 8.210 nan 0.000 0.545 465 S N 6.491 122.246 115.700 0.093 0.000 2.448 465 S HA 0.196 4.666 4.470 -0.000 0.000 0.279 465 S C -0.333 174.348 174.600 0.135 0.000 1.195 465 S CA -0.664 57.581 58.200 0.075 0.000 1.051 465 S CB 0.777 64.021 63.200 0.073 0.000 0.948 465 S HN 0.436 nan 8.310 nan 0.000 0.493 466 V N 8.013 127.968 119.914 0.069 0.000 2.348 466 V HA 0.416 4.535 4.120 -0.000 0.000 0.270 466 V C -0.175 175.969 176.094 0.084 0.000 1.037 466 V CA -0.244 62.126 62.300 0.117 0.000 0.872 466 V CB 0.226 32.090 31.823 0.068 0.000 1.002 466 V HN 1.046 nan 8.190 nan 0.000 0.464 467 Y N 5.297 125.615 120.300 0.030 0.000 2.516 467 Y HA 0.498 5.047 4.550 -0.000 0.000 0.291 467 Y C 1.238 177.160 175.900 0.037 0.000 1.131 467 Y CA 0.734 58.856 58.100 0.038 0.000 1.281 467 Y CB 0.413 38.896 38.460 0.039 0.000 1.013 467 Y HN 0.870 nan 8.280 nan 0.000 0.554 468 A N -1.117 121.805 122.820 0.170 0.000 2.597 468 A HA 0.638 4.958 4.320 -0.000 0.000 0.292 468 A C -1.006 176.622 177.584 0.074 0.000 1.057 468 A CA -0.686 51.414 52.037 0.106 0.000 0.674 468 A CB 0.805 19.872 19.000 0.111 0.000 1.278 468 A HN -0.128 nan 8.150 nan 0.000 0.416 469 T N 2.527 117.110 114.554 0.049 0.000 2.930 469 T HA 0.477 4.827 4.350 -0.000 0.000 0.313 469 T C -0.626 174.092 174.700 0.031 0.000 1.019 469 T CA -0.210 61.904 62.100 0.023 0.000 1.004 469 T CB 0.221 69.081 68.868 -0.013 0.000 0.987 469 T HN 0.469 nan 8.240 nan 0.000 0.456 470 I N 5.973 126.577 120.570 0.057 0.000 2.297 470 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 470 I C -2.070 174.084 176.117 0.061 0.000 1.033 470 I CA -3.326 58.028 61.300 0.089 0.000 1.253 470 I CB 0.636 38.742 38.000 0.177 0.000 1.396 470 I HN 0.261 nan 8.210 nan 0.000 0.476 471 P HA 0.158 nan 4.420 nan 0.000 0.274 471 P C -0.289 177.024 177.300 0.022 0.000 1.237 471 P CA -0.632 62.476 63.100 0.014 0.000 0.793 471 P CB 1.260 32.963 31.700 0.006 0.000 0.977 472 M N 1.178 120.792 119.600 0.023 0.000 2.240 472 M HA 0.141 4.621 4.480 -0.000 0.000 0.333 472 M C 0.060 176.349 176.300 -0.018 0.000 1.110 472 M CA 0.257 55.550 55.300 -0.012 0.000 1.173 472 M CB 0.423 33.044 32.600 0.035 0.000 1.458 472 M HN 0.211 nan 8.290 nan 0.000 0.458 473 S N 2.576 118.237 115.700 -0.065 0.000 2.474 473 S HA 0.213 4.683 4.470 -0.000 0.000 0.320 473 S C 0.674 175.301 174.600 0.044 0.000 1.067 473 S CA -0.806 57.398 58.200 0.006 0.000 1.127 473 S CB 0.440 63.642 63.200 0.003 0.000 0.971 473 S HN 0.812 nan 8.310 nan 0.000 0.472 474 E N 3.024 123.271 120.200 0.077 0.000 2.204 474 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 474 E C 1.222 177.886 176.600 0.108 0.000 0.990 474 E CA 0.702 57.145 56.400 0.072 0.000 0.821 474 E CB -0.236 29.509 29.700 0.075 0.000 0.750 474 E HN 0.925 nan 8.360 nan 0.000 0.477 475 W N 0.985 122.272 121.300 -0.020 0.000 2.392 475 W HA -0.121 4.539 4.660 0.000 0.000 0.279 475 W C 1.442 177.952 176.519 -0.014 0.000 1.225 475 W CA 1.045 58.384 57.345 -0.011 0.000 1.233 475 W CB 0.067 29.525 29.460 -0.003 0.000 1.122 475 W HN 0.026 nan 8.180 nan 0.000 0.561 476 L N -0.245 121.009 121.223 0.052 0.000 2.298 476 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 476 L C 1.872 178.676 176.870 -0.110 0.000 1.084 476 L CA 1.234 56.023 54.840 -0.084 0.000 0.816 476 L CB -1.146 40.914 42.059 0.001 0.000 0.967 476 L HN -0.240 nan 8.230 nan 0.000 0.460 477 D N 0.717 121.076 120.400 -0.069 0.000 2.190 477 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 477 D C 1.875 178.124 176.300 -0.084 0.000 0.992 477 D CA 1.259 55.220 54.000 -0.064 0.000 0.854 477 D CB -0.026 40.754 40.800 -0.034 0.000 0.936 477 D HN 0.350 nan 8.370 nan 0.000 0.462 478 K N -0.516 119.814 120.400 -0.116 0.000 2.361 478 K HA 0.149 4.469 4.320 -0.000 0.000 0.196 478 K C 0.695 177.187 176.600 -0.179 0.000 1.039 478 K CA 0.044 56.250 56.287 -0.134 0.000 1.001 478 K CB 0.539 32.952 32.500 -0.145 0.000 0.795 478 K HN -0.171 nan 8.250 nan 0.000 0.495 479 R N -0.461 119.901 120.500 -0.229 0.000 3.405 479 R HA -0.162 4.178 4.340 -0.000 0.000 0.458 479 R C 0.121 176.183 176.300 -0.396 0.000 0.589 479 R CA 1.282 57.237 56.100 -0.242 0.000 1.480 479 R CB -2.505 27.705 30.300 -0.150 0.000 2.107 479 R HN 0.373 nan 8.270 nan 0.000 0.379 480 T N -0.409 113.843 114.554 -0.503 0.000 0.542 480 T HA -0.305 4.045 4.350 -0.000 0.000 0.774 480 T C -0.173 174.313 174.700 -0.357 0.000 0.992 480 T CA 2.701 64.422 62.100 -0.631 0.000 4.076 480 T CB -0.021 67.922 68.868 -1.543 0.000 2.303 480 T HN 0.961 nan 8.240 nan 0.000 0.398 481 R N -0.011 120.346 120.500 -0.239 0.000 2.533 481 R HA 0.196 4.535 4.340 -0.000 0.000 0.088 481 R C 0.271 176.573 176.300 0.003 0.000 0.635 481 R CA -0.415 55.633 56.100 -0.085 0.000 0.782 481 R CB -1.496 28.761 30.300 -0.071 0.000 0.956 481 R HN 0.516 nan 8.270 nan 0.000 0.626 493 R N -1.549 118.908 120.500 -0.072 0.000 4.608 493 R HA 0.309 4.649 4.340 -0.000 0.000 0.223 493 R C -1.215 175.132 176.300 0.078 0.000 0.896 493 R CA 0.307 56.405 56.100 -0.003 0.000 0.620 493 R CB -0.622 29.687 30.300 0.014 0.000 1.980 493 R HN 0.890 nan 8.270 nan 0.000 0.357 494 H N 0.978 120.052 119.070 0.007 0.000 2.581 494 H HA -0.190 4.366 4.556 -0.000 0.000 0.308 494 H C -0.489 174.844 175.328 0.009 0.000 0.924 494 H CA 0.533 56.585 56.048 0.007 0.000 1.005 494 H CB -0.679 29.086 29.762 0.005 0.000 1.612 494 H HN 0.138 nan 8.280 nan 0.000 0.332 495 R N 0.741 121.310 120.500 0.114 0.000 2.527 495 R HA 0.326 4.666 4.340 -0.000 0.000 0.236 495 R C 1.408 177.737 176.300 0.047 0.000 1.257 495 R CA 0.069 56.211 56.100 0.069 0.000 1.088 495 R CB 0.150 30.483 30.300 0.054 0.000 1.396 495 R HN 0.505 nan 8.270 nan 0.000 0.571 496 T N -1.522 113.055 114.554 0.039 0.000 3.768 496 T HA 0.169 4.519 4.350 -0.000 0.000 0.372 496 T C 0.218 174.933 174.700 0.026 0.000 1.243 496 T CA -0.194 61.923 62.100 0.027 0.000 0.944 496 T CB 0.151 69.037 68.868 0.030 0.000 1.883 496 T HN 0.467 nan 8.240 nan 0.000 0.541 497 K N 0.355 120.773 120.400 0.030 0.000 3.513 497 K HA 0.299 4.619 4.320 -0.000 0.000 0.164 497 K C -0.813 175.826 176.600 0.066 0.000 1.041 497 K CA -0.311 55.999 56.287 0.039 0.000 0.761 497 K CB -0.142 32.374 32.500 0.027 0.000 0.811 497 K HN 0.692 nan 8.250 nan 0.000 0.510 498 N N -0.036 118.711 118.700 0.079 0.000 3.682 498 N HA 0.608 5.348 4.740 -0.000 0.000 0.323 498 N C -1.678 173.901 175.510 0.114 0.000 1.402 498 N CA -0.431 52.693 53.050 0.124 0.000 0.619 498 N CB 1.103 39.692 38.487 0.169 0.000 3.366 498 N HN 0.141 nan 8.380 nan 0.000 0.520 499 I N -0.132 120.531 120.570 0.156 0.000 3.105 499 I HA 0.341 4.511 4.170 -0.000 0.000 0.309 499 I C -2.519 173.722 176.117 0.207 0.000 1.438 499 I CA -2.054 59.329 61.300 0.138 0.000 0.938 499 I CB 2.503 40.566 38.000 0.104 0.000 1.328 499 I HN 0.392 nan 8.210 nan 0.000 0.522 500 P HA -0.017 nan 4.420 nan 0.000 0.258 500 P C -1.019 176.496 177.300 0.358 0.000 1.187 500 P CA 0.575 63.806 63.100 0.218 0.000 0.767 500 P CB -0.273 31.482 31.700 0.090 0.000 0.770 501 F N 5.829 125.931 119.950 0.253 0.000 2.453 501 F HA 0.155 4.681 4.527 -0.001 0.000 0.358 501 F C 1.152 177.136 175.800 0.307 0.000 1.129 501 F CA -1.061 57.121 58.000 0.305 0.000 1.200 501 F CB 0.348 39.574 39.000 0.378 0.000 1.431 501 F HN 0.046 nan 8.300 nan 0.000 0.503 502 L N 4.743 126.021 121.223 0.092 0.000 2.095 502 L HA -0.336 4.004 4.340 -0.000 0.000 0.229 502 L C 2.359 179.214 176.870 -0.026 0.000 1.097 502 L CA 2.785 57.710 54.840 0.141 0.000 0.813 502 L CB -1.027 41.173 42.059 0.235 0.000 0.907 502 L HN 0.592 nan 8.230 nan 0.000 0.445 503 A N -1.407 121.231 122.820 -0.304 0.000 1.940 503 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 503 A C 2.225 179.827 177.584 0.029 0.000 1.190 503 A CA 3.467 55.398 52.037 -0.178 0.000 0.647 503 A CB -1.329 17.503 19.000 -0.281 0.000 0.821 503 A HN 0.838 nan 8.150 nan 0.000 0.457 504 V N -3.819 116.195 119.914 0.167 0.000 3.565 504 V HA 0.085 4.204 4.120 -0.000 0.000 0.260 504 V C 1.348 177.524 176.094 0.138 0.000 1.231 504 V CA 1.280 63.690 62.300 0.183 0.000 1.100 504 V CB -0.225 31.748 31.823 0.249 0.000 0.807 504 V HN 0.296 nan 8.190 nan 0.000 0.454 505 D N 1.745 122.248 120.400 0.171 0.000 2.113 505 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 505 D C 1.143 177.430 176.300 -0.021 0.000 0.979 505 D CA 1.606 55.722 54.000 0.193 0.000 0.862 505 D CB -0.252 40.809 40.800 0.435 0.000 1.013 505 D HN 0.614 nan 8.370 nan 0.000 0.455 506 N N 0.508 119.069 118.700 -0.232 0.000 2.955 506 N HA 0.135 4.875 4.740 -0.000 0.000 0.242 506 N C -2.119 173.230 175.510 -0.268 0.000 1.123 506 N CA -1.480 51.242 53.050 -0.547 0.000 0.949 506 N CB 1.566 39.233 38.487 -1.367 0.000 1.214 506 N HN -0.211 nan 8.380 nan 0.000 0.504 507 P HA -0.105 nan 4.420 nan 0.000 0.216 507 P C 0.679 177.925 177.300 -0.090 0.000 1.150 507 P CA 0.910 63.960 63.100 -0.084 0.000 0.837 507 P CB 0.246 31.916 31.700 -0.050 0.000 0.786 508 A N -1.102 121.646 122.820 -0.121 0.000 2.259 508 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 508 A C 0.984 178.502 177.584 -0.110 0.000 1.201 508 A CA 0.043 52.020 52.037 -0.100 0.000 0.824 508 A CB -1.182 17.760 19.000 -0.097 0.000 0.838 508 A HN 0.096 nan 8.150 nan 0.000 0.485 509 D N 0.485 120.800 120.400 -0.143 0.000 2.423 509 D HA 0.013 4.653 4.640 -0.000 0.000 0.238 509 D C 1.500 177.778 176.300 -0.037 0.000 1.142 509 D CA 0.841 54.770 54.000 -0.117 0.000 0.884 509 D CB 1.040 41.770 40.800 -0.118 0.000 1.199 509 D HN 0.282 nan 8.370 nan 0.000 0.438 510 S N 2.664 118.355 115.700 -0.015 0.000 2.419 510 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 510 S C 1.898 176.523 174.600 0.041 0.000 1.016 510 S CA 0.877 59.082 58.200 0.009 0.000 0.974 510 S CB -0.181 63.024 63.200 0.009 0.000 0.786 510 S HN 0.541 nan 8.310 nan 0.000 0.492 511 A N 1.379 124.242 122.820 0.073 0.000 1.968 511 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 511 A C 2.317 180.005 177.584 0.174 0.000 1.169 511 A CA 1.328 53.457 52.037 0.153 0.000 0.638 511 A CB -0.777 18.340 19.000 0.195 0.000 0.812 511 A HN 0.454 nan 8.150 nan 0.000 0.446 512 V N 0.102 120.082 119.914 0.110 0.000 2.488 512 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 512 V C 2.334 178.440 176.094 0.021 0.000 1.046 512 V CA 1.666 63.995 62.300 0.049 0.000 1.053 512 V CB -0.669 31.159 31.823 0.008 0.000 0.679 512 V HN 0.439 nan 8.190 nan 0.000 0.458 513 E N 0.902 121.113 120.200 0.018 0.000 2.153 513 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 513 E C 2.358 178.970 176.600 0.021 0.000 0.988 513 E CA 1.443 57.849 56.400 0.009 0.000 0.811 513 E CB -0.515 29.187 29.700 0.003 0.000 0.746 513 E HN 0.570 nan 8.360 nan 0.000 0.466 514 A N 0.962 123.805 122.820 0.038 0.000 1.902 514 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 514 A C 2.594 180.204 177.584 0.043 0.000 1.181 514 A CA 1.424 53.489 52.037 0.046 0.000 0.623 514 A CB -0.612 18.428 19.000 0.067 0.000 0.818 514 A HN 0.144 nan 8.150 nan 0.000 0.443 515 V N 0.496 120.431 119.914 0.034 0.000 2.407 515 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 515 V C 2.619 178.714 176.094 0.003 0.000 1.055 515 V CA 1.971 64.273 62.300 0.005 0.000 1.049 515 V CB -0.885 30.910 31.823 -0.047 0.000 0.662 515 V HN 0.489 nan 8.190 nan 0.000 0.455 516 R N 0.527 121.028 120.500 0.001 0.000 2.105 516 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 516 R C 2.423 178.729 176.300 0.010 0.000 1.135 516 R CA 1.598 57.696 56.100 -0.004 0.000 0.967 516 R CB -0.839 29.456 30.300 -0.007 0.000 0.861 516 R HN 0.551 nan 8.270 nan 0.000 0.442 517 A N 1.543 124.378 122.820 0.026 0.000 1.902 517 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 517 A C 2.252 179.877 177.584 0.069 0.000 1.181 517 A CA 0.840 52.904 52.037 0.046 0.000 0.623 517 A CB -0.547 18.481 19.000 0.047 0.000 0.818 517 A HN 0.235 nan 8.150 nan 0.000 0.443 518 L N -0.711 120.552 121.223 0.066 0.000 2.042 518 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 518 L C 2.804 179.724 176.870 0.084 0.000 1.076 518 L CA 1.955 56.850 54.840 0.091 0.000 0.749 518 L CB -0.375 41.721 42.059 0.061 0.000 0.893 518 L HN 0.543 nan 8.230 nan 0.000 0.432 519 R N -0.810 119.713 120.500 0.039 0.000 2.083 519 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 519 R C 2.043 178.358 176.300 0.025 0.000 1.137 519 R CA 2.275 58.386 56.100 0.018 0.000 0.951 519 R CB -0.347 29.943 30.300 -0.017 0.000 0.851 519 R HN 0.319 nan 8.270 nan 0.000 0.434 520 T N 0.202 114.764 114.554 0.014 0.000 2.708 520 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 520 T C 1.969 176.720 174.700 0.085 0.000 1.037 520 T CA 1.724 63.813 62.100 -0.018 0.000 1.146 520 T CB -0.207 68.681 68.868 0.032 0.000 0.865 520 T HN 0.279 nan 8.240 nan 0.000 0.435 521 S N 1.154 116.972 115.700 0.196 0.000 2.368 521 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 521 S C 1.932 176.725 174.600 0.321 0.000 1.030 521 S CA 0.547 58.925 58.200 0.297 0.000 0.999 521 S CB -0.386 62.963 63.200 0.248 0.000 0.844 521 S HN 0.171 nan 8.310 nan 0.000 0.459 522 L N 1.179 122.547 121.223 0.241 0.000 2.093 522 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 522 L C 2.161 179.097 176.870 0.110 0.000 1.085 522 L CA 1.864 56.808 54.840 0.173 0.000 0.755 522 L CB -1.433 40.675 42.059 0.082 0.000 0.904 522 L HN 0.400 nan 8.230 nan 0.000 0.435 523 H N -1.124 117.915 119.070 -0.052 0.000 2.353 523 H HA -0.187 4.369 4.556 0.000 0.000 0.300 523 H C 1.992 177.236 175.328 -0.141 0.000 1.090 523 H CA 2.011 57.959 56.048 -0.165 0.000 1.327 523 H CB -0.061 29.494 29.762 -0.346 0.000 1.383 523 H HN 0.188 nan 8.280 nan 0.000 0.508 524 F N 0.169 120.145 119.950 0.044 0.000 2.128 524 F HA 0.039 4.566 4.527 -0.000 0.000 0.295 524 F C 2.776 178.567 175.800 -0.014 0.000 1.100 524 F CA 1.045 59.036 58.000 -0.015 0.000 1.260 524 F CB -1.152 37.871 39.000 0.038 0.000 1.009 524 F HN 0.317 nan 8.300 nan 0.000 0.476 525 A N 0.022 122.998 122.820 0.260 0.000 1.865 525 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 525 A C 1.920 179.563 177.584 0.098 0.000 1.191 525 A CA 1.540 53.707 52.037 0.217 0.000 0.623 525 A CB -0.926 18.310 19.000 0.394 0.000 0.826 525 A HN 0.333 nan 8.150 nan 0.000 0.444 526 M N -0.428 119.197 119.600 0.041 0.000 2.915 526 M HA 0.176 4.656 4.480 -0.000 0.000 0.206 526 M C 0.127 176.378 176.300 -0.082 0.000 1.271 526 M CA -0.084 55.203 55.300 -0.020 0.000 1.122 526 M CB -0.618 31.965 32.600 -0.028 0.000 1.655 526 M HN 0.376 nan 8.290 nan 0.000 0.434 527 M N 1.485 121.047 119.600 -0.063 0.000 2.146 527 M HA 0.089 4.569 4.480 -0.000 0.000 0.352 527 M C 0.327 176.597 176.300 -0.049 0.000 1.343 527 M CA 0.674 55.919 55.300 -0.092 0.000 1.115 527 M CB -0.196 32.392 32.600 -0.020 0.000 1.657 527 M HN 0.292 nan 8.290 nan 0.000 0.471 528 E N 1.872 122.036 120.200 -0.060 0.000 2.103 528 E HA -0.254 4.095 4.350 -0.000 0.000 0.186 528 E C -0.016 176.571 176.600 -0.022 0.000 1.392 528 E CA 0.901 57.281 56.400 -0.034 0.000 0.691 528 E CB -1.560 28.127 29.700 -0.021 0.000 1.068 528 E HN 0.875 nan 8.360 nan 0.000 0.328 529 T N -3.467 111.073 114.554 -0.024 0.000 3.085 529 T HA 0.206 4.556 4.350 -0.000 0.000 0.264 529 T C 0.791 175.481 174.700 -0.017 0.000 1.019 529 T CA 0.097 62.188 62.100 -0.014 0.000 0.910 529 T CB 0.515 69.377 68.868 -0.009 0.000 1.059 529 T HN 0.139 nan 8.240 nan 0.000 0.542 530 E N 1.280 121.467 120.200 -0.022 0.000 4.711 530 E HA -0.257 4.093 4.350 -0.000 0.000 0.183 530 E C 0.327 176.913 176.600 -0.024 0.000 1.334 530 E CA 2.053 58.439 56.400 -0.024 0.000 2.263 530 E CB -1.585 28.103 29.700 -0.021 0.000 1.886 530 E HN 0.680 nan 8.360 nan 0.000 0.347 531 N N 1.632 120.321 118.700 -0.019 0.000 2.440 531 N HA -0.000 4.740 4.740 -0.000 0.000 0.265 531 N C -0.448 175.050 175.510 -0.019 0.000 1.239 531 N CA 0.639 53.678 53.050 -0.018 0.000 0.909 531 N CB -0.104 38.375 38.487 -0.013 0.000 1.066 531 N HN 0.325 nan 8.380 nan 0.000 0.474 532 N N 3.550 122.240 118.700 -0.018 0.000 2.320 532 N HA 0.169 4.909 4.740 -0.000 0.000 0.237 532 N C -0.650 174.851 175.510 -0.016 0.000 1.129 532 N CA -0.351 52.690 53.050 -0.015 0.000 0.854 532 N CB 0.423 38.906 38.487 -0.007 0.000 1.083 532 N HN 0.414 nan 8.380 nan 0.000 0.504 533 I N 1.682 122.239 120.570 -0.022 0.000 2.359 533 I HA 0.295 4.465 4.170 -0.000 0.000 0.294 533 I C -0.324 175.766 176.117 -0.045 0.000 0.987 533 I CA -0.831 60.449 61.300 -0.033 0.000 1.225 533 I CB 1.106 39.089 38.000 -0.028 0.000 1.366 533 I HN -0.021 nan 8.210 nan 0.000 0.466 534 L N 7.749 128.936 121.223 -0.060 0.000 2.372 534 L HA 0.555 4.894 4.340 -0.000 0.000 0.274 534 L C -0.667 176.153 176.870 -0.084 0.000 0.988 534 L CA -0.446 54.352 54.840 -0.071 0.000 0.833 534 L CB 1.598 43.616 42.059 -0.068 0.000 1.236 534 L HN 0.673 nan 8.230 nan 0.000 0.410 535 M N 6.179 125.731 119.600 -0.081 0.000 2.113 535 M HA 0.514 4.994 4.480 -0.000 0.000 0.352 535 M C -1.479 174.775 176.300 -0.077 0.000 1.170 535 M CA -0.186 55.065 55.300 -0.082 0.000 1.053 535 M CB 0.710 33.270 32.600 -0.066 0.000 1.601 535 M HN 0.632 nan 8.290 nan 0.000 0.459 536 I N 4.736 125.261 120.570 -0.074 0.000 2.359 536 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 536 I C -0.063 176.033 176.117 -0.035 0.000 1.018 536 I CA -0.298 60.972 61.300 -0.050 0.000 1.173 536 I CB 1.766 39.748 38.000 -0.029 0.000 1.326 536 I HN 0.690 nan 8.210 nan 0.000 0.462 537 T N 3.957 118.495 114.554 -0.026 0.000 2.927 537 T HA 0.796 5.146 4.350 -0.000 0.000 0.286 537 T C -0.123 174.578 174.700 0.002 0.000 1.040 537 T CA -0.507 61.585 62.100 -0.013 0.000 1.010 537 T CB 1.920 70.777 68.868 -0.019 0.000 1.177 537 T HN 0.638 nan 8.240 nan 0.000 0.546 538 G N -0.370 108.436 108.800 0.010 0.000 2.644 538 G HA2 0.629 4.589 3.960 -0.000 0.000 0.307 538 G HA3 0.629 4.589 3.960 -0.000 0.000 0.307 538 G C 0.739 175.644 174.900 0.008 0.000 1.250 538 G CA -0.106 45.005 45.100 0.018 0.000 0.996 538 G HN 0.939 nan 8.290 nan 0.000 0.489 539 A N -0.712 122.112 122.820 0.007 0.000 1.874 539 A HA 0.411 4.730 4.320 -0.000 0.000 0.214 539 A C 1.561 179.141 177.584 -0.007 0.000 1.189 539 A CA 2.151 54.185 52.037 -0.005 0.000 0.615 539 A CB -0.564 18.430 19.000 -0.009 0.000 0.830 539 A HN 1.449 nan 8.150 nan 0.000 0.443 540 T N -4.954 109.599 114.554 -0.002 0.000 2.838 540 T HA 0.608 4.957 4.350 -0.000 0.000 0.292 540 T C -3.307 171.395 174.700 0.004 0.000 1.113 540 T CA -2.097 60.000 62.100 -0.006 0.000 1.008 540 T CB 1.234 70.091 68.868 -0.018 0.000 1.259 540 T HN -0.096 nan 8.240 nan 0.000 0.520 541 P HA 0.186 nan 4.420 nan 0.000 0.267 541 P C -0.170 177.136 177.300 0.010 0.000 1.201 541 P CA 0.691 63.797 63.100 0.010 0.000 0.775 541 P CB -0.003 31.695 31.700 -0.003 0.000 0.854 542 D N 1.103 121.521 120.400 0.031 0.000 2.890 542 D HA -0.145 4.495 4.640 -0.000 0.000 0.226 542 D C 0.287 176.608 176.300 0.035 0.000 1.207 542 D CA 1.186 55.206 54.000 0.034 0.000 0.764 542 D CB -1.007 39.791 40.800 -0.003 0.000 0.948 542 D HN 0.360 nan 8.370 nan 0.000 0.404 543 S N 0.315 116.051 115.700 0.060 0.000 2.539 543 S HA 0.428 4.898 4.470 -0.000 0.000 0.221 543 S C 1.664 176.323 174.600 0.100 0.000 0.987 543 S CA 0.619 58.857 58.200 0.064 0.000 0.929 543 S CB 1.104 64.338 63.200 0.056 0.000 0.832 543 S HN 1.205 nan 8.310 nan 0.000 0.492 544 G N 3.262 112.138 108.800 0.126 0.000 2.132 544 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.234 544 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.234 544 G C 0.917 175.945 174.900 0.212 0.000 0.989 544 G CA 0.370 45.583 45.100 0.188 0.000 0.676 544 G HN 0.584 nan 8.290 nan 0.000 0.522 545 K N 0.039 120.530 120.400 0.152 0.000 2.103 545 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 545 K C 1.795 178.469 176.600 0.123 0.000 1.048 545 K CA 2.340 58.696 56.287 0.116 0.000 0.930 545 K CB -1.250 31.297 32.500 0.080 0.000 0.716 545 K HN 0.349 nan 8.250 nan 0.000 0.444 546 T N 1.051 115.694 114.554 0.148 0.000 2.942 546 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 546 T C 1.410 176.179 174.700 0.116 0.000 1.062 546 T CA 0.894 63.062 62.100 0.113 0.000 1.139 546 T CB -0.359 68.496 68.868 -0.021 0.000 0.883 546 T HN 0.358 nan 8.240 nan 0.000 0.468 547 F N 1.881 121.889 119.950 0.098 0.000 2.186 547 F HA -0.075 4.451 4.527 -0.000 0.000 0.299 547 F C 2.042 177.878 175.800 0.060 0.000 1.090 547 F CA 0.736 58.781 58.000 0.076 0.000 1.307 547 F CB -0.460 38.581 39.000 0.068 0.000 1.019 547 F HN -0.113 nan 8.300 nan 0.000 0.489 548 V N 0.702 120.504 119.914 -0.187 0.000 2.261 548 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 548 V C 2.740 178.724 176.094 -0.184 0.000 1.047 548 V CA 2.181 64.342 62.300 -0.232 0.000 1.015 548 V CB -1.038 30.796 31.823 0.017 0.000 0.642 548 V HN 0.605 nan 8.190 nan 0.000 0.446 549 S N 0.984 116.669 115.700 -0.024 0.000 2.368 549 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 549 S C 2.171 176.807 174.600 0.060 0.000 1.029 549 S CA 1.648 59.901 58.200 0.088 0.000 0.988 549 S CB -0.788 62.575 63.200 0.271 0.000 0.838 549 S HN 0.722 nan 8.310 nan 0.000 0.462 550 S N 1.700 117.393 115.700 -0.011 0.000 2.368 550 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 550 S C 1.942 176.544 174.600 0.003 0.000 1.030 550 S CA 1.613 59.790 58.200 -0.038 0.000 0.999 550 S CB -1.661 61.649 63.200 0.182 0.000 0.844 550 S HN 0.565 nan 8.310 nan 0.000 0.459 551 T N 2.762 117.162 114.554 -0.257 0.000 2.746 551 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 551 T C 1.695 176.280 174.700 -0.190 0.000 1.039 551 T CA 1.359 63.250 62.100 -0.349 0.000 1.142 551 T CB -0.606 67.850 68.868 -0.686 0.000 0.866 551 T HN 0.318 nan 8.240 nan 0.000 0.444 552 L N 1.454 122.568 121.223 -0.182 0.000 2.083 552 L HA 0.085 4.424 4.340 -0.000 0.000 0.209 552 L C 2.550 179.333 176.870 -0.146 0.000 1.083 552 L CA 1.762 56.529 54.840 -0.122 0.000 0.752 552 L CB -1.043 40.965 42.059 -0.086 0.000 0.899 552 L HN 0.212 nan 8.230 nan 0.000 0.433 553 A N -0.263 122.407 122.820 -0.250 0.000 1.865 553 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 553 A C 2.484 179.779 177.584 -0.482 0.000 1.191 553 A CA 2.175 53.886 52.037 -0.544 0.000 0.623 553 A CB -1.337 16.961 19.000 -1.170 0.000 0.826 553 A HN 0.586 nan 8.150 nan 0.000 0.444 554 A N -0.599 122.100 122.820 -0.202 0.000 1.865 554 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 554 A C 2.263 179.914 177.584 0.113 0.000 1.191 554 A CA 2.027 54.212 52.037 0.248 0.000 0.623 554 A CB -1.208 18.142 19.000 0.583 0.000 0.826 554 A HN 0.464 nan 8.150 nan 0.000 0.444 555 V N 0.398 120.330 119.914 0.031 0.000 2.252 555 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 555 V C 2.443 178.538 176.094 0.001 0.000 1.056 555 V CA 2.284 64.588 62.300 0.007 0.000 1.022 555 V CB -0.740 31.067 31.823 -0.027 0.000 0.641 555 V HN 0.584 nan 8.190 nan 0.000 0.445 556 I N 0.153 120.708 120.570 -0.024 0.000 2.361 556 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 556 I C 2.582 178.708 176.117 0.016 0.000 1.133 556 I CA 1.300 62.590 61.300 -0.016 0.000 1.413 556 I CB -0.550 37.432 38.000 -0.029 0.000 1.073 556 I HN 0.322 nan 8.210 nan 0.000 0.424 557 A N 0.054 122.898 122.820 0.040 0.000 1.930 557 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 557 A C 2.162 179.797 177.584 0.085 0.000 1.175 557 A CA 1.278 53.377 52.037 0.102 0.000 0.627 557 A CB -0.445 18.682 19.000 0.212 0.000 0.815 557 A HN 0.307 nan 8.150 nan 0.000 0.443 558 Q N 0.462 120.307 119.800 0.074 0.000 2.439 558 Q HA -0.009 4.331 4.340 -0.000 0.000 0.211 558 Q C 1.434 177.450 176.000 0.026 0.000 0.978 558 Q CA 1.268 57.102 55.803 0.053 0.000 0.897 558 Q CB -0.228 28.541 28.738 0.051 0.000 0.956 558 Q HN 0.628 nan 8.270 nan 0.000 0.483 559 S N 0.769 116.478 115.700 0.016 0.000 2.679 559 S HA 0.056 4.526 4.470 -0.000 0.000 0.233 559 S C -0.646 173.955 174.600 0.001 0.000 0.951 559 S CA -0.074 58.123 58.200 -0.005 0.000 0.973 559 S CB 0.091 63.276 63.200 -0.025 0.000 0.778 559 S HN 0.278 nan 8.310 nan 0.000 0.477 560 D N 1.501 121.912 120.400 0.018 0.000 2.848 560 D HA -0.117 4.523 4.640 -0.000 0.000 0.245 560 D C -0.313 175.999 176.300 0.021 0.000 1.122 560 D CA 0.859 54.870 54.000 0.019 0.000 0.769 560 D CB -0.893 39.910 40.800 0.005 0.000 1.025 560 D HN 0.384 nan 8.370 nan 0.000 0.423 561 Q N 0.068 119.892 119.800 0.040 0.000 2.331 561 Q HA 0.393 4.732 4.340 -0.000 0.000 0.272 561 Q C -0.686 175.366 176.000 0.086 0.000 1.062 561 Q CA -0.578 55.253 55.803 0.047 0.000 0.806 561 Q CB 1.547 30.309 28.738 0.040 0.000 1.312 561 Q HN 0.003 nan 8.270 nan 0.000 0.431 562 K N 1.441 121.892 120.400 0.084 0.000 2.316 562 K HA 0.421 4.741 4.320 -0.000 0.000 0.289 562 K C -0.592 176.192 176.600 0.307 0.000 1.070 562 K CA -0.406 55.968 56.287 0.143 0.000 0.928 562 K CB 0.702 33.190 32.500 -0.021 0.000 1.039 562 K HN 0.439 nan 8.250 nan 0.000 0.480 563 V N 3.233 123.376 119.914 0.381 0.000 2.735 563 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 563 V C -1.241 174.989 176.094 0.227 0.000 1.061 563 V CA -1.012 61.465 62.300 0.294 0.000 0.913 563 V CB 1.785 33.660 31.823 0.086 0.000 1.005 563 V HN 0.702 nan 8.190 nan 0.000 0.428 564 L N 5.796 126.937 121.223 -0.138 0.000 2.333 564 L HA 0.614 4.954 4.340 -0.000 0.000 0.280 564 L C -1.571 175.251 176.870 -0.080 0.000 1.004 564 L CA -0.587 54.027 54.840 -0.376 0.000 0.820 564 L CB 1.631 43.057 42.059 -1.055 0.000 1.247 564 L HN 0.914 nan 8.230 nan 0.000 0.416 565 F N 6.913 126.831 119.950 -0.053 0.000 2.444 565 F HA 0.562 5.089 4.527 0.000 0.000 0.342 565 F C -0.440 175.375 175.800 0.025 0.000 1.121 565 F CA -0.671 57.328 58.000 -0.001 0.000 0.997 565 F CB 1.270 40.340 39.000 0.117 0.000 1.130 565 F HN 0.383 nan 8.300 nan 0.000 0.454 566 I N 5.171 125.383 120.570 -0.596 0.000 2.545 566 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 566 I C -1.531 174.305 176.117 -0.468 0.000 1.040 566 I CA -0.635 60.456 61.300 -0.348 0.000 1.068 566 I CB 1.706 39.594 38.000 -0.186 0.000 1.251 566 I HN 0.454 nan 8.210 nan 0.000 0.424 567 D N 5.983 126.276 120.400 -0.179 0.000 2.411 567 D HA 0.421 5.061 4.640 -0.000 0.000 0.225 567 D C 0.496 176.750 176.300 -0.077 0.000 1.156 567 D CA -0.088 53.846 54.000 -0.110 0.000 0.874 567 D CB 1.638 42.466 40.800 0.047 0.000 1.034 567 D HN 0.676 nan 8.370 nan 0.000 0.502 568 A N 3.656 126.415 122.820 -0.102 0.000 2.411 568 A HA 0.058 4.378 4.320 -0.000 0.000 0.251 568 A C 0.746 178.310 177.584 -0.032 0.000 1.317 568 A CA -0.304 51.698 52.037 -0.058 0.000 0.904 568 A CB 0.047 19.007 19.000 -0.068 0.000 0.993 568 A HN 0.385 nan 8.150 nan 0.000 0.504 569 D N 0.954 121.340 120.400 -0.023 0.000 2.638 569 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 569 D C 0.937 177.245 176.300 0.013 0.000 1.176 569 D CA -0.258 53.742 54.000 -0.000 0.000 0.996 569 D CB 0.006 40.811 40.800 0.009 0.000 1.012 569 D HN 0.359 nan 8.370 nan 0.000 0.515 570 L N 1.298 122.526 121.223 0.008 0.000 2.556 570 L HA -0.127 4.213 4.340 -0.000 0.000 0.230 570 L C 2.075 178.955 176.870 0.017 0.000 1.163 570 L CA 0.864 55.711 54.840 0.011 0.000 0.819 570 L CB -0.080 41.984 42.059 0.008 0.000 0.939 570 L HN 0.164 nan 8.230 nan 0.000 0.452 571 R N -0.635 119.880 120.500 0.025 0.000 2.221 571 R HA 0.153 4.493 4.340 -0.000 0.000 0.195 571 R C 1.307 177.637 176.300 0.051 0.000 0.956 571 R CA 0.168 56.287 56.100 0.031 0.000 1.064 571 R CB 0.407 30.722 30.300 0.024 0.000 1.049 571 R HN 0.227 nan 8.270 nan 0.000 0.534 572 R N 0.200 120.741 120.500 0.069 0.000 2.549 572 R HA 0.177 4.517 4.340 -0.000 0.000 0.399 572 R C 0.168 176.568 176.300 0.167 0.000 0.964 572 R CA -0.157 56.009 56.100 0.109 0.000 1.173 572 R CB 1.709 32.067 30.300 0.096 0.000 1.535 572 R HN 0.033 nan 8.270 nan 0.000 0.551 573 G N 0.644 109.513 108.800 0.116 0.000 2.414 573 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.236 573 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.236 573 G C 0.167 175.174 174.900 0.177 0.000 1.293 573 G CA 0.136 45.278 45.100 0.071 0.000 0.869 573 G HN 0.489 nan 8.290 nan 0.000 0.556 574 Y N -1.198 119.126 120.300 0.039 0.000 2.672 574 Y HA 0.254 4.804 4.550 -0.000 0.000 0.252 574 Y C 1.979 177.680 175.900 -0.333 0.000 1.132 574 Y CA 0.217 58.233 58.100 -0.142 0.000 1.228 574 Y CB -0.379 37.991 38.460 -0.150 0.000 1.310 574 Y HN 0.520 nan 8.280 nan 0.000 0.549 575 S N 0.460 115.842 115.700 -0.530 0.000 2.420 575 S HA -0.327 4.143 4.470 -0.000 0.000 0.237 575 S C 1.706 175.961 174.600 -0.576 0.000 1.023 575 S CA 1.723 59.508 58.200 -0.691 0.000 0.991 575 S CB -1.123 61.856 63.200 -0.368 0.000 0.792 575 S HN 0.810 nan 8.310 nan 0.000 0.488 576 H N 1.200 120.154 119.070 -0.194 0.000 2.428 576 H HA 0.149 4.705 4.556 -0.000 0.000 0.296 576 H C 1.506 176.789 175.328 -0.074 0.000 1.062 576 H CA 1.334 57.341 56.048 -0.069 0.000 1.350 576 H CB -1.008 28.753 29.762 -0.001 0.000 1.403 576 H HN 0.561 nan 8.280 nan 0.000 0.533 577 N N 0.519 118.789 118.700 -0.717 0.000 2.300 577 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 577 N C 2.182 177.563 175.510 -0.214 0.000 1.016 577 N CA 0.619 53.437 53.050 -0.387 0.000 0.876 577 N CB 0.298 38.565 38.487 -0.367 0.000 0.979 577 N HN 0.159 nan 8.380 nan 0.000 0.432 578 L N -0.056 120.984 121.223 -0.306 0.000 2.044 578 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 578 L C 1.000 177.700 176.870 -0.284 0.000 1.075 578 L CA 1.335 56.005 54.840 -0.283 0.000 0.747 578 L CB -0.065 41.715 42.059 -0.465 0.000 0.903 578 L HN 0.167 nan 8.230 nan 0.000 0.435 579 F N 0.151 119.854 119.950 -0.410 0.000 2.797 579 F HA 0.014 4.541 4.527 -0.000 0.000 0.302 579 F C 0.915 176.582 175.800 -0.223 0.000 1.130 579 F CA 0.087 57.632 58.000 -0.758 0.000 1.387 579 F CB -0.578 37.780 39.000 -1.069 0.000 1.107 579 F HN 0.135 nan 8.300 nan 0.000 0.577 580 T N -0.136 114.428 114.554 0.017 0.000 3.151 580 T HA -0.203 4.147 4.350 -0.000 0.000 0.438 580 T C -0.457 174.302 174.700 0.098 0.000 0.772 580 T CA 0.013 62.147 62.100 0.057 0.000 2.200 580 T CB -2.101 66.813 68.868 0.076 0.000 1.653 580 T HN 0.198 nan 8.240 nan 0.000 0.581 581 V N 0.357 120.335 119.914 0.106 0.000 3.158 581 V HA 0.828 4.947 4.120 -0.000 0.000 0.311 581 V C 0.495 176.655 176.094 0.110 0.000 1.181 581 V CA -0.336 62.031 62.300 0.112 0.000 1.054 581 V CB 2.243 34.142 31.823 0.126 0.000 1.085 581 V HN 0.913 nan 8.190 nan 0.000 0.446 582 S N 1.891 117.633 115.700 0.071 0.000 2.572 582 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 582 S C 0.366 174.975 174.600 0.015 0.000 1.341 582 S CA 0.314 58.532 58.200 0.030 0.000 1.043 582 S CB 0.142 63.331 63.200 -0.019 0.000 0.887 582 S HN 0.826 nan 8.310 nan 0.000 0.516 583 N N 1.389 120.062 118.700 -0.046 0.000 2.365 583 N HA 0.223 4.963 4.740 -0.000 0.000 0.257 583 N C 0.598 176.022 175.510 -0.145 0.000 1.287 583 N CA -0.231 52.732 53.050 -0.145 0.000 0.882 583 N CB 0.338 38.593 38.487 -0.386 0.000 1.250 583 N HN 0.503 nan 8.380 nan 0.000 0.507 584 E N -0.503 119.593 120.200 -0.173 0.000 2.122 584 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 584 E C -0.290 176.224 176.600 -0.144 0.000 0.977 584 E CA 0.950 57.208 56.400 -0.236 0.000 0.820 584 E CB 0.066 29.517 29.700 -0.416 0.000 0.770 584 E HN 0.411 nan 8.360 nan 0.000 0.462 585 H N -0.584 118.481 119.070 -0.008 0.000 2.708 585 H HA 0.609 5.165 4.556 -0.000 0.000 0.320 585 H C 0.356 175.688 175.328 0.005 0.000 0.991 585 H CA -0.335 55.715 56.048 0.004 0.000 1.243 585 H CB 1.285 31.053 29.762 0.010 0.000 1.446 585 H HN 0.067 nan 8.280 nan 0.000 0.502 586 G N 0.926 109.802 108.800 0.127 0.000 3.058 586 G HA2 0.240 4.200 3.960 -0.000 0.000 0.282 586 G HA3 0.240 4.200 3.960 -0.000 0.000 0.282 586 G C 0.385 175.338 174.900 0.089 0.000 1.248 586 G CA -0.649 44.495 45.100 0.074 0.000 0.822 586 G HN 0.446 nan 8.290 nan 0.000 0.579 587 L N 1.126 122.389 121.223 0.066 0.000 2.013 587 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 587 L C 3.156 180.092 176.870 0.110 0.000 1.073 587 L CA 3.340 58.237 54.840 0.096 0.000 0.753 587 L CB -0.813 41.277 42.059 0.052 0.000 0.890 587 L HN 0.640 nan 8.230 nan 0.000 0.432 588 S N -1.288 114.448 115.700 0.059 0.000 2.370 588 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 588 S C 1.829 176.449 174.600 0.034 0.000 1.033 588 S CA 1.327 59.549 58.200 0.036 0.000 1.011 588 S CB -0.712 62.499 63.200 0.017 0.000 0.852 588 S HN 0.543 nan 8.310 nan 0.000 0.457 589 E N 0.470 120.704 120.200 0.056 0.000 2.110 589 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 589 E C 1.796 178.414 176.600 0.030 0.000 0.988 589 E CA 1.289 57.715 56.400 0.044 0.000 0.804 589 E CB -0.541 29.206 29.700 0.078 0.000 0.745 589 E HN 0.785 nan 8.360 nan 0.000 0.458 590 Y N 0.753 121.033 120.300 -0.033 0.000 2.163 590 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 590 Y C 1.718 177.592 175.900 -0.044 0.000 1.136 590 Y CA 1.338 59.408 58.100 -0.050 0.000 1.147 590 Y CB -0.178 38.251 38.460 -0.051 0.000 0.987 590 Y HN -0.033 nan 8.280 nan 0.000 0.509 591 L N -0.123 121.009 121.223 -0.151 0.000 2.131 591 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 591 L C 2.535 179.284 176.870 -0.201 0.000 1.092 591 L CA 1.129 55.846 54.840 -0.205 0.000 0.759 591 L CB -0.872 41.172 42.059 -0.026 0.000 0.903 591 L HN 0.354 nan 8.230 nan 0.000 0.435 592 A N -0.482 122.256 122.820 -0.136 0.000 2.235 592 A HA 0.215 4.535 4.320 -0.000 0.000 0.208 592 A C 1.819 179.321 177.584 -0.136 0.000 1.172 592 A CA 0.834 52.807 52.037 -0.107 0.000 0.786 592 A CB -0.475 18.488 19.000 -0.061 0.000 0.804 592 A HN 0.544 nan 8.150 nan 0.000 0.479 593 G N -0.651 108.021 108.800 -0.214 0.000 2.159 593 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.256 593 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.256 593 G C 1.013 175.833 174.900 -0.134 0.000 0.977 593 G CA 0.894 45.873 45.100 -0.203 0.000 0.652 593 G HN 0.532 nan 8.290 nan 0.000 0.531 594 K N -0.222 120.114 120.400 -0.106 0.000 2.007 594 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 594 K C 0.713 177.258 176.600 -0.091 0.000 1.047 594 K CA 1.267 57.507 56.287 -0.079 0.000 0.937 594 K CB -0.059 32.409 32.500 -0.053 0.000 0.718 594 K HN 0.399 nan 8.250 nan 0.000 0.438 595 D N 0.288 120.641 120.400 -0.080 0.000 2.437 595 D HA 0.172 4.812 4.640 -0.000 0.000 0.259 595 D C -0.437 175.866 176.300 0.006 0.000 1.118 595 D CA -0.321 53.625 54.000 -0.090 0.000 1.017 595 D CB 1.112 41.842 40.800 -0.117 0.000 1.120 595 D HN -0.125 nan 8.370 nan 0.000 0.541 596 E N -0.171 120.027 120.200 -0.004 0.000 2.222 596 E HA 0.239 4.588 4.350 -0.000 0.000 0.267 596 E C 0.457 177.068 176.600 0.019 0.000 0.963 596 E CA -0.616 55.807 56.400 0.040 0.000 0.837 596 E CB 1.312 30.990 29.700 -0.037 0.000 1.183 596 E HN 0.144 nan 8.360 nan 0.000 0.403 597 L N 2.818 123.997 121.223 -0.073 0.000 1.971 597 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 597 L C 1.016 177.708 176.870 -0.297 0.000 1.072 597 L CA 2.246 56.847 54.840 -0.398 0.000 0.758 597 L CB -1.062 40.602 42.059 -0.660 0.000 0.889 597 L HN 0.670 nan 8.230 nan 0.000 0.433 598 N N -1.019 117.546 118.700 -0.226 0.000 2.443 598 N HA -0.195 4.544 4.740 -0.000 0.000 0.184 598 N C 1.608 177.087 175.510 -0.053 0.000 1.037 598 N CA 0.888 53.866 53.050 -0.120 0.000 0.896 598 N CB -0.280 38.154 38.487 -0.088 0.000 0.959 598 N HN 0.244 nan 8.380 nan 0.000 0.442 599 K N 0.801 121.168 120.400 -0.055 0.000 2.167 599 K HA 0.053 4.372 4.320 -0.000 0.000 0.203 599 K C 1.374 177.999 176.600 0.043 0.000 1.052 599 K CA 0.577 56.859 56.287 -0.008 0.000 0.956 599 K CB 0.039 32.502 32.500 -0.062 0.000 0.735 599 K HN 0.236 nan 8.250 nan 0.000 0.451 600 V N -1.507 118.407 119.914 -0.000 0.000 3.650 600 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 600 V C 0.680 176.783 176.094 0.015 0.000 1.281 600 V CA -0.119 62.198 62.300 0.028 0.000 1.120 600 V CB -0.422 31.401 31.823 0.001 0.000 0.856 600 V HN -0.009 nan 8.190 nan 0.000 0.443 601 I N 2.495 123.066 120.570 0.003 0.000 2.312 601 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 601 I C 0.204 176.374 176.117 0.088 0.000 1.031 601 I CA 0.170 61.501 61.300 0.051 0.000 1.293 601 I CB 0.862 38.911 38.000 0.082 0.000 1.403 601 I HN 0.370 nan 8.210 nan 0.000 0.484 602 Q N 4.719 124.579 119.800 0.099 0.000 2.385 602 Q HA 0.491 4.831 4.340 -0.000 0.000 0.262 602 Q C -0.702 175.378 176.000 0.135 0.000 1.050 602 Q CA -0.907 54.961 55.803 0.108 0.000 0.903 602 Q CB 2.456 31.246 28.738 0.087 0.000 1.325 602 Q HN 0.540 nan 8.270 nan 0.000 0.485 603 H N 0.403 119.481 119.070 0.013 0.000 2.529 603 H HA 0.285 4.840 4.556 -0.000 0.000 0.348 603 H C -1.747 173.536 175.328 -0.076 0.000 1.079 603 H CA -0.613 55.416 56.048 -0.032 0.000 1.198 603 H CB 0.911 30.656 29.762 -0.028 0.000 1.521 603 H HN 0.652 nan 8.280 nan 0.000 0.514 604 F N 5.432 124.818 119.950 -0.939 0.000 2.377 604 F HA 0.241 4.768 4.527 0.000 0.000 0.360 604 F C 1.168 176.439 175.800 -0.882 0.000 1.147 604 F CA -0.194 57.247 58.000 -0.932 0.000 1.170 604 F CB 0.370 38.484 39.000 -1.478 0.000 1.339 604 F HN 0.803 nan 8.300 nan 0.000 0.552 605 G N 5.451 113.876 108.800 -0.625 0.000 2.631 605 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 605 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 605 G C 1.592 176.054 174.900 -0.730 0.000 1.214 605 G CA 1.130 45.951 45.100 -0.465 0.000 0.785 605 G HN 0.638 nan 8.290 nan 0.000 0.596 606 K N 0.035 119.783 120.400 -1.086 0.000 2.020 606 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 606 K C 2.793 178.906 176.600 -0.811 0.000 1.050 606 K CA 1.234 57.013 56.287 -0.847 0.000 0.929 606 K CB -0.611 31.451 32.500 -0.730 0.000 0.714 606 K HN 0.306 nan 8.250 nan 0.000 0.443 607 G N -0.301 107.595 108.800 -1.507 0.000 2.422 607 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 607 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 607 G C 0.963 175.705 174.900 -0.264 0.000 1.140 607 G CA 0.858 45.624 45.100 -0.557 0.000 0.775 607 G HN 0.497 nan 8.290 nan 0.000 0.545 608 G N -1.224 107.231 108.800 -0.575 0.000 2.137 608 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.237 608 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.237 608 G C 0.154 175.035 174.900 -0.031 0.000 1.002 608 G CA 0.390 45.374 45.100 -0.193 0.000 0.702 608 G HN 1.243 nan 8.290 nan 0.000 0.515 609 F N -1.132 118.646 119.950 -0.286 0.000 2.620 609 F HA 0.816 5.343 4.527 -0.001 0.000 0.320 609 F C -0.464 175.219 175.800 -0.194 0.000 1.069 609 F CA -2.304 55.628 58.000 -0.112 0.000 0.953 609 F CB 0.950 39.927 39.000 -0.038 0.000 1.322 609 F HN -0.110 nan 8.300 nan 0.000 0.479 610 D N 1.696 122.252 120.400 0.260 0.000 2.256 610 D HA 0.479 5.119 4.640 -0.000 0.000 0.250 610 D C -0.277 176.133 176.300 0.183 0.000 1.093 610 D CA 0.006 54.126 54.000 0.199 0.000 0.882 610 D CB 1.879 42.899 40.800 0.366 0.000 1.185 610 D HN 0.694 nan 8.370 nan 0.000 0.437 611 V N -0.769 119.207 119.914 0.103 0.000 3.040 611 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 611 V C -0.568 175.614 176.094 0.147 0.000 1.115 611 V CA -0.893 61.520 62.300 0.188 0.000 0.998 611 V CB 2.115 34.029 31.823 0.150 0.000 1.042 611 V HN 0.406 nan 8.190 nan 0.000 0.433 612 I N 2.814 123.482 120.570 0.163 0.000 2.468 612 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 612 I C 0.531 176.723 176.117 0.126 0.000 1.039 612 I CA -0.283 61.070 61.300 0.089 0.000 1.074 612 I CB 2.405 40.409 38.000 0.006 0.000 1.228 612 I HN 1.028 nan 8.210 nan 0.000 0.436 613 T N 1.993 116.618 114.554 0.118 0.000 2.770 613 T HA 0.358 4.708 4.350 -0.000 0.000 0.281 613 T C 1.255 175.980 174.700 0.042 0.000 0.981 613 T CA -0.555 61.612 62.100 0.112 0.000 0.955 613 T CB 0.930 69.849 68.868 0.084 0.000 1.060 613 T HN 0.570 nan 8.240 nan 0.000 0.531 614 R N 0.590 121.096 120.500 0.010 0.000 2.066 614 R HA 0.385 4.725 4.340 -0.000 0.000 0.232 614 R C 1.542 177.829 176.300 -0.021 0.000 1.131 614 R CA 0.683 56.778 56.100 -0.008 0.000 0.955 614 R CB -1.178 29.114 30.300 -0.013 0.000 0.851 614 R HN 1.055 nan 8.270 nan 0.000 0.432 615 G N 0.093 108.847 108.800 -0.076 0.000 2.549 615 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.404 615 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.404 615 G C -1.358 173.498 174.900 -0.074 0.000 1.292 615 G CA -0.890 44.178 45.100 -0.053 0.000 0.935 615 G HN 0.076 nan 8.290 nan 0.000 0.512 616 Q N -0.334 119.443 119.800 -0.037 0.000 2.332 616 Q HA 0.425 4.765 4.340 -0.000 0.000 0.263 616 Q C 0.921 176.911 176.000 -0.017 0.000 0.979 616 Q CA -0.392 55.391 55.803 -0.032 0.000 0.885 616 Q CB 1.199 29.929 28.738 -0.013 0.000 1.218 616 Q HN 0.858 nan 8.270 nan 0.000 0.405 617 V N 6.290 126.196 119.914 -0.013 0.000 2.506 617 V HA -0.009 4.111 4.120 -0.000 0.000 0.296 617 V C -1.461 174.633 176.094 -0.000 0.000 1.004 617 V CA -0.540 61.758 62.300 -0.002 0.000 1.150 617 V CB -0.483 31.342 31.823 0.004 0.000 0.911 617 V HN 0.683 nan 8.190 nan 0.000 0.476 618 P HA 0.357 nan 4.420 nan 0.000 0.278 618 P C -2.410 174.889 177.300 -0.001 0.000 1.258 618 P CA -1.924 61.175 63.100 -0.001 0.000 0.811 618 P CB 0.912 32.610 31.700 -0.002 0.000 1.063 619 P HA 0.050 nan 4.420 nan 0.000 0.235 619 P C 0.052 177.351 177.300 -0.003 0.000 1.177 619 P CA 0.844 63.943 63.100 -0.002 0.000 0.785 619 P CB -0.110 31.588 31.700 -0.004 0.000 0.885 620 N N -2.145 116.553 118.700 -0.004 0.000 2.723 620 N HA 0.257 4.997 4.740 -0.000 0.000 0.290 620 N C -2.403 173.104 175.510 -0.005 0.000 1.882 620 N CA -1.801 51.246 53.050 -0.005 0.000 0.851 620 N CB 0.872 39.354 38.487 -0.009 0.000 1.234 620 N HN -0.162 nan 8.380 nan 0.000 0.491 621 P HA -0.209 nan 4.420 nan 0.000 0.213 621 P C 1.285 178.585 177.300 -0.001 0.000 1.176 621 P CA 1.515 64.615 63.100 0.000 0.000 0.919 621 P CB 0.256 31.957 31.700 0.003 0.000 0.791 622 S N -0.631 115.069 115.700 -0.001 0.000 2.370 622 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 622 S C 1.764 176.362 174.600 -0.004 0.000 1.033 622 S CA 1.598 59.797 58.200 -0.002 0.000 1.011 622 S CB -1.037 62.162 63.200 -0.001 0.000 0.852 622 S HN 0.274 nan 8.310 nan 0.000 0.457 623 E N 1.428 121.625 120.200 -0.006 0.000 2.160 623 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 623 E C 1.843 178.435 176.600 -0.013 0.000 0.991 623 E CA 0.662 57.057 56.400 -0.009 0.000 0.810 623 E CB -0.354 29.340 29.700 -0.010 0.000 0.742 623 E HN 0.446 nan 8.360 nan 0.000 0.466 624 L N -0.212 121.004 121.223 -0.012 0.000 2.179 624 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 624 L C 2.059 178.924 176.870 -0.009 0.000 1.096 624 L CA 0.522 55.351 54.840 -0.017 0.000 0.779 624 L CB -0.201 41.849 42.059 -0.016 0.000 0.922 624 L HN 0.155 nan 8.230 nan 0.000 0.443 625 L N -0.867 120.355 121.223 -0.002 0.000 2.275 625 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 625 L C 2.266 179.138 176.870 0.003 0.000 1.119 625 L CA 1.066 55.908 54.840 0.004 0.000 0.790 625 L CB -0.209 41.852 42.059 0.003 0.000 0.919 625 L HN 0.352 nan 8.230 nan 0.000 0.443 626 M N -1.633 117.966 119.600 -0.002 0.000 2.502 626 M HA -0.022 4.458 4.480 -0.000 0.000 0.243 626 M C 1.791 178.088 176.300 -0.005 0.000 1.130 626 M CA 0.111 55.410 55.300 -0.002 0.000 1.055 626 M CB 0.121 32.719 32.600 -0.003 0.000 1.457 626 M HN 0.051 nan 8.290 nan 0.000 0.488 627 R N 1.545 122.038 120.500 -0.011 0.000 2.410 627 R HA -0.226 4.114 4.340 -0.000 0.000 0.207 627 R C 1.190 177.479 176.300 -0.017 0.000 1.020 627 R CA 2.574 58.661 56.100 -0.023 0.000 0.796 627 R CB -0.197 30.078 30.300 -0.042 0.000 0.771 627 R HN 0.284 nan 8.270 nan 0.000 0.435 628 D N -5.089 115.302 120.400 -0.014 0.000 1.779 628 D HA 0.029 4.669 4.640 -0.000 0.000 0.814 628 D C 1.218 177.525 176.300 0.012 0.000 0.417 628 D CA 0.153 54.152 54.000 -0.002 0.000 1.336 628 D CB -0.377 40.415 40.800 -0.014 0.000 1.059 628 D HN 0.136 nan 8.370 nan 0.000 0.370 629 R N 0.261 120.748 120.500 -0.021 0.000 2.189 629 R HA 0.017 4.357 4.340 -0.000 0.000 0.218 629 R C 1.968 178.354 176.300 0.144 0.000 1.074 629 R CA 1.064 57.164 56.100 -0.001 0.000 0.991 629 R CB -0.091 30.051 30.300 -0.264 0.000 0.883 629 R HN 0.197 nan 8.270 nan 0.000 0.457 630 M N 0.817 120.472 119.600 0.092 0.000 2.067 630 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 630 M C 2.168 178.533 176.300 0.107 0.000 1.069 630 M CA 1.757 57.123 55.300 0.110 0.000 1.117 630 M CB -0.290 32.344 32.600 0.057 0.000 1.334 630 M HN -0.112 nan 8.290 nan 0.000 0.407 631 R N -0.617 119.931 120.500 0.079 0.000 2.082 631 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 631 R C 2.344 178.712 176.300 0.112 0.000 1.136 631 R CA 2.349 58.495 56.100 0.076 0.000 0.935 631 R CB -0.535 29.797 30.300 0.054 0.000 0.842 631 R HN 0.564 nan 8.270 nan 0.000 0.430 632 Q N 0.168 120.042 119.800 0.123 0.000 2.133 632 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 632 Q C 2.135 178.273 176.000 0.230 0.000 0.991 632 Q CA 2.028 57.928 55.803 0.161 0.000 0.867 632 Q CB -0.207 28.615 28.738 0.140 0.000 0.911 632 Q HN 0.251 nan 8.270 nan 0.000 0.417 633 L N 0.300 121.667 121.223 0.240 0.000 1.961 633 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 633 L C 1.933 178.950 176.870 0.246 0.000 1.072 633 L CA 1.762 56.733 54.840 0.219 0.000 0.749 633 L CB -0.753 41.399 42.059 0.154 0.000 0.889 633 L HN 0.268 nan 8.230 nan 0.000 0.432 634 L N -0.056 121.263 121.223 0.159 0.000 2.043 634 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 634 L C 2.671 179.620 176.870 0.132 0.000 1.075 634 L CA 2.107 57.017 54.840 0.117 0.000 0.752 634 L CB -0.979 41.118 42.059 0.064 0.000 0.891 634 L HN 0.570 nan 8.230 nan 0.000 0.432 635 E N -0.804 119.485 120.200 0.148 0.000 2.216 635 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 635 E C 2.063 178.758 176.600 0.158 0.000 0.988 635 E CA 0.933 57.404 56.400 0.120 0.000 0.834 635 E CB -0.533 29.228 29.700 0.101 0.000 0.772 635 E HN 0.576 nan 8.360 nan 0.000 0.479 636 W N 2.524 123.884 121.300 0.099 0.000 2.378 636 W HA -0.036 4.623 4.660 -0.000 0.000 0.313 636 W C 2.518 179.190 176.519 0.254 0.000 1.197 636 W CA 2.263 59.708 57.345 0.167 0.000 1.304 636 W CB -0.375 29.172 29.460 0.145 0.000 1.148 636 W HN 0.111 nan 8.180 nan 0.000 0.494 637 A N 0.633 123.648 122.820 0.325 0.000 1.948 637 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 637 A C 1.810 179.413 177.584 0.031 0.000 1.177 637 A CA 2.266 54.401 52.037 0.162 0.000 0.636 637 A CB -1.421 17.720 19.000 0.234 0.000 0.815 637 A HN 0.542 nan 8.150 nan 0.000 0.449 638 N N 0.045 118.746 118.700 0.002 0.000 2.348 638 N HA -0.137 4.602 4.740 -0.000 0.000 0.185 638 N C 0.628 176.055 175.510 -0.138 0.000 1.019 638 N CA 1.629 54.658 53.050 -0.036 0.000 0.880 638 N CB -0.172 38.302 38.487 -0.022 0.000 0.965 638 N HN 0.449 nan 8.380 nan 0.000 0.437 639 D N -1.801 118.419 120.400 -0.301 0.000 2.350 639 D HA 0.021 4.661 4.640 -0.000 0.000 0.213 639 D C 0.582 176.387 176.300 -0.825 0.000 1.031 639 D CA 0.524 54.213 54.000 -0.518 0.000 0.861 639 D CB 0.057 40.493 40.800 -0.606 0.000 0.926 639 D HN 0.528 nan 8.370 nan 0.000 0.520 640 H N -1.468 117.346 119.070 -0.426 0.000 3.170 640 H HA 0.149 4.704 4.556 -0.000 0.000 0.264 640 H C -0.308 174.657 175.328 -0.606 0.000 1.113 640 H CA 0.038 55.765 56.048 -0.535 0.000 1.194 640 H CB 0.982 30.252 29.762 -0.820 0.000 1.553 640 H HN 0.089 nan 8.280 nan 0.000 0.538 641 Y N 0.495 120.723 120.300 -0.121 0.000 2.499 641 Y HA 0.182 4.732 4.550 -0.000 0.000 0.347 641 Y C 0.955 176.822 175.900 -0.056 0.000 0.987 641 Y CA -1.004 57.067 58.100 -0.048 0.000 1.044 641 Y CB 1.673 40.126 38.460 -0.012 0.000 1.245 641 Y HN -0.130 nan 8.280 nan 0.000 0.461 642 D N 1.008 121.472 120.400 0.106 0.000 2.234 642 D HA 0.005 4.645 4.640 -0.000 0.000 0.205 642 D C -0.196 176.142 176.300 0.064 0.000 0.962 642 D CA 1.291 55.321 54.000 0.051 0.000 0.855 642 D CB 0.876 41.698 40.800 0.037 0.000 0.951 642 D HN 0.164 nan 8.370 nan 0.000 0.500 643 L N 0.927 122.213 121.223 0.105 0.000 2.464 643 L HA 0.316 4.656 4.340 -0.000 0.000 0.266 643 L C -1.756 175.137 176.870 0.038 0.000 0.965 643 L CA -0.538 54.334 54.840 0.053 0.000 0.833 643 L CB 2.626 44.703 42.059 0.030 0.000 1.296 643 L HN -0.370 nan 8.230 nan 0.000 0.405 644 V N 5.913 125.819 119.914 -0.013 0.000 2.376 644 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 644 V C 0.098 176.137 176.094 -0.091 0.000 1.015 644 V CA -0.394 61.862 62.300 -0.073 0.000 0.834 644 V CB 1.770 33.552 31.823 -0.067 0.000 1.001 644 V HN 0.524 nan 8.190 nan 0.000 0.428 645 I N 5.252 125.750 120.570 -0.119 0.000 2.321 645 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 645 I C -0.505 175.423 176.117 -0.314 0.000 0.998 645 I CA -0.638 60.571 61.300 -0.153 0.000 1.227 645 I CB 1.817 39.786 38.000 -0.051 0.000 1.368 645 I HN 0.294 nan 8.210 nan 0.000 0.466 646 V N 5.153 124.914 119.914 -0.255 0.000 2.334 646 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 646 V C -0.422 175.515 176.094 -0.262 0.000 1.016 646 V CA -0.680 61.450 62.300 -0.283 0.000 0.832 646 V CB 1.450 33.175 31.823 -0.163 0.000 0.999 646 V HN 0.585 nan 8.190 nan 0.000 0.439 647 D N 3.546 123.732 120.400 -0.357 0.000 2.312 647 D HA 0.524 5.164 4.640 -0.000 0.000 0.252 647 D C 0.345 176.568 176.300 -0.128 0.000 1.150 647 D CA 0.393 54.267 54.000 -0.210 0.000 0.870 647 D CB 1.257 41.934 40.800 -0.206 0.000 1.153 647 D HN 0.777 nan 8.370 nan 0.000 0.457 648 T N 0.462 114.972 114.554 -0.074 0.000 2.908 648 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 648 T C -2.726 171.962 174.700 -0.021 0.000 1.034 648 T CA -2.062 60.009 62.100 -0.047 0.000 1.010 648 T CB 2.010 70.852 68.868 -0.043 0.000 1.068 648 T HN 0.053 nan 8.240 nan 0.000 0.481 649 P HA 0.228 nan 4.420 nan 0.000 0.268 649 P C -2.682 174.620 177.300 0.004 0.000 1.208 649 P CA -1.118 61.985 63.100 0.005 0.000 0.777 649 P CB -0.943 30.761 31.700 0.007 0.000 0.875 650 P HA -0.034 nan 4.420 nan 0.000 0.263 650 P C 1.154 178.453 177.300 -0.001 0.000 1.175 650 P CA 0.295 63.399 63.100 0.007 0.000 0.761 650 P CB 0.085 31.790 31.700 0.009 0.000 0.794 651 M N 4.648 124.246 119.600 -0.004 0.000 2.202 651 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 651 M C 0.884 177.179 176.300 -0.009 0.000 1.063 651 M CA 1.869 57.164 55.300 -0.007 0.000 1.097 651 M CB -0.685 31.909 32.600 -0.009 0.000 1.382 651 M HN 0.288 nan 8.290 nan 0.000 0.413 652 L N -0.887 120.330 121.223 -0.011 0.000 2.737 652 L HA 0.269 4.609 4.340 -0.000 0.000 0.236 652 L C 1.288 178.152 176.870 -0.010 0.000 1.219 652 L CA 0.095 54.926 54.840 -0.015 0.000 1.021 652 L CB -0.801 41.243 42.059 -0.025 0.000 1.291 652 L HN 0.354 nan 8.230 nan 0.000 0.470 653 A N -0.579 122.238 122.820 -0.005 0.000 2.048 653 A HA 0.493 4.813 4.320 -0.000 0.000 0.197 653 A C 0.557 178.141 177.584 0.001 0.000 1.486 653 A CA 0.383 52.419 52.037 -0.001 0.000 1.029 653 A CB 0.845 19.846 19.000 0.002 0.000 1.101 653 A HN 0.080 nan 8.150 nan 0.000 0.470 654 V N -2.745 117.169 119.914 0.000 0.000 3.226 654 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 654 V C 0.737 176.830 176.094 -0.001 0.000 1.336 654 V CA 0.051 62.352 62.300 0.000 0.000 1.066 654 V CB 1.187 33.011 31.823 0.002 0.000 1.087 654 V HN 0.504 nan 8.190 nan 0.000 0.451 655 S N -1.866 113.834 115.700 -0.001 0.000 2.548 655 S HA -0.015 4.454 4.470 -0.000 0.000 0.215 655 S C 0.924 175.521 174.600 -0.004 0.000 0.976 655 S CA 0.778 58.977 58.200 -0.002 0.000 0.908 655 S CB -0.393 62.806 63.200 -0.001 0.000 0.781 655 S HN 0.815 nan 8.310 nan 0.000 0.519 656 D N 3.347 123.745 120.400 -0.004 0.000 2.154 656 D HA -0.170 4.470 4.640 -0.000 0.000 0.190 656 D C 2.196 178.490 176.300 -0.010 0.000 1.003 656 D CA 1.879 55.876 54.000 -0.006 0.000 0.849 656 D CB -0.834 39.962 40.800 -0.005 0.000 0.942 656 D HN 0.595 nan 8.370 nan 0.000 0.446 657 A N 0.760 123.573 122.820 -0.012 0.000 1.940 657 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 657 A C 2.294 179.869 177.584 -0.014 0.000 1.176 657 A CA 2.493 54.520 52.037 -0.016 0.000 0.631 657 A CB -0.662 18.329 19.000 -0.016 0.000 0.814 657 A HN 0.282 nan 8.150 nan 0.000 0.446 658 A N -1.144 121.670 122.820 -0.010 0.000 2.016 658 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 658 A C 2.219 179.799 177.584 -0.006 0.000 1.162 658 A CA 1.388 53.421 52.037 -0.007 0.000 0.662 658 A CB -0.669 18.328 19.000 -0.005 0.000 0.812 658 A HN 0.711 nan 8.150 nan 0.000 0.450 659 V N -0.663 119.248 119.914 -0.005 0.000 2.591 659 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 659 V C 2.215 178.307 176.094 -0.003 0.000 1.053 659 V CA 2.036 64.335 62.300 -0.003 0.000 1.068 659 V CB 0.074 31.895 31.823 -0.002 0.000 0.689 659 V HN 0.287 nan 8.190 nan 0.000 0.462 660 V N 0.556 120.466 119.914 -0.007 0.000 2.725 660 V HA 0.086 4.206 4.120 -0.000 0.000 0.247 660 V C 2.671 178.757 176.094 -0.013 0.000 1.058 660 V CA 1.478 63.773 62.300 -0.009 0.000 1.080 660 V CB -0.803 31.010 31.823 -0.018 0.000 0.713 660 V HN 0.596 nan 8.190 nan 0.000 0.465 661 G N 0.292 109.083 108.800 -0.016 0.000 2.501 661 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.220 661 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.220 661 G C 1.517 176.410 174.900 -0.012 0.000 1.114 661 G CA 0.276 45.366 45.100 -0.018 0.000 0.757 661 G HN 0.460 nan 8.290 nan 0.000 0.559 662 R N 0.146 120.642 120.500 -0.006 0.000 2.325 662 R HA 0.199 4.539 4.340 -0.000 0.000 0.214 662 R C 0.986 177.287 176.300 0.001 0.000 0.961 662 R CA 0.363 56.462 56.100 -0.002 0.000 1.086 662 R CB 0.257 30.557 30.300 0.001 0.000 1.037 662 R HN 0.229 nan 8.270 nan 0.000 0.493 663 S N -0.706 114.994 115.700 -0.000 0.000 2.817 663 S HA 0.098 4.568 4.470 -0.000 0.000 0.262 663 S C -0.076 174.523 174.600 -0.001 0.000 1.051 663 S CA -0.394 57.809 58.200 0.005 0.000 1.185 663 S CB 1.320 64.529 63.200 0.014 0.000 1.152 663 S HN 0.027 nan 8.310 nan 0.000 0.653 664 V N 1.532 121.440 119.914 -0.011 0.000 2.743 664 V HA 0.674 4.794 4.120 -0.000 0.000 0.301 664 V C 1.239 177.321 176.094 -0.020 0.000 1.057 664 V CA 0.130 62.417 62.300 -0.021 0.000 1.006 664 V CB 1.561 33.364 31.823 -0.034 0.000 1.024 664 V HN 0.357 nan 8.190 nan 0.000 0.473 665 G N 3.163 111.949 108.800 -0.023 0.000 2.662 665 G HA2 0.203 4.163 3.960 -0.000 0.000 0.212 665 G HA3 0.203 4.163 3.960 -0.000 0.000 0.212 665 G C 0.422 175.306 174.900 -0.027 0.000 1.141 665 G CA 0.641 45.729 45.100 -0.020 0.000 0.797 665 G HN 0.679 nan 8.290 nan 0.000 0.531 666 T N -0.239 114.290 114.554 -0.042 0.000 2.900 666 T HA 0.646 4.996 4.350 -0.000 0.000 0.303 666 T C -1.072 173.581 174.700 -0.079 0.000 1.142 666 T CA -0.374 61.689 62.100 -0.062 0.000 1.007 666 T CB 2.241 71.062 68.868 -0.077 0.000 1.156 666 T HN -0.033 nan 8.240 nan 0.000 0.490 667 S N 1.416 117.056 115.700 -0.099 0.000 2.541 667 S HA 0.763 5.233 4.470 -0.000 0.000 0.280 667 S C -1.330 173.185 174.600 -0.142 0.000 1.112 667 S CA -0.756 57.386 58.200 -0.097 0.000 0.925 667 S CB 1.079 64.242 63.200 -0.061 0.000 1.067 667 S HN 0.508 nan 8.310 nan 0.000 0.479 668 L N 2.340 123.487 121.223 -0.127 0.000 2.401 668 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 668 L C -1.516 175.315 176.870 -0.065 0.000 0.991 668 L CA -0.894 53.863 54.840 -0.137 0.000 0.818 668 L CB 1.964 43.919 42.059 -0.173 0.000 1.321 668 L HN 0.455 nan 8.230 nan 0.000 0.413 669 L N 2.959 124.161 121.223 -0.036 0.000 2.313 669 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 669 L C -0.650 176.228 176.870 0.013 0.000 1.013 669 L CA -0.353 54.482 54.840 -0.008 0.000 0.816 669 L CB 1.860 43.919 42.059 -0.001 0.000 1.236 669 L HN 0.335 nan 8.230 nan 0.000 0.419 670 V N 5.903 125.830 119.914 0.022 0.000 2.350 670 V HA 0.869 4.989 4.120 -0.000 0.000 0.276 670 V C -0.028 176.096 176.094 0.049 0.000 1.028 670 V CA -0.000 62.327 62.300 0.045 0.000 0.860 670 V CB 1.000 32.859 31.823 0.059 0.000 0.990 670 V HN 0.954 nan 8.190 nan 0.000 0.453 671 A N 6.887 129.740 122.820 0.055 0.000 2.312 671 A HA 0.768 5.088 4.320 -0.000 0.000 0.326 671 A C -0.030 177.603 177.584 0.082 0.000 1.172 671 A CA -0.894 51.175 52.037 0.054 0.000 0.821 671 A CB 0.902 19.927 19.000 0.043 0.000 1.166 671 A HN 0.986 nan 8.150 nan 0.000 0.493 672 R N 2.003 122.550 120.500 0.079 0.000 2.404 672 R HA 0.376 4.716 4.340 -0.000 0.000 0.291 672 R C -0.708 175.689 176.300 0.162 0.000 1.025 672 R CA -0.579 55.587 56.100 0.110 0.000 0.991 672 R CB 0.574 30.913 30.300 0.066 0.000 1.053 672 R HN 0.732 nan 8.270 nan 0.000 0.479 673 F N 4.859 124.820 119.950 0.018 0.000 2.571 673 F HA 0.096 4.622 4.527 -0.000 0.000 0.390 673 F C 1.232 177.040 175.800 0.014 0.000 1.043 673 F CA 1.315 59.327 58.000 0.020 0.000 1.164 673 F CB 0.418 39.433 39.000 0.025 0.000 1.049 673 F HN 0.946 nan 8.300 nan 0.000 0.552 674 G N 5.130 113.887 108.800 -0.071 0.000 2.347 674 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.247 674 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.247 674 G C 0.779 175.600 174.900 -0.131 0.000 1.037 674 G CA 0.308 45.256 45.100 -0.253 0.000 0.622 674 G HN 0.642 nan 8.290 nan 0.000 0.521 675 L N 0.922 122.088 121.223 -0.095 0.000 2.202 675 L HA 0.339 4.679 4.340 -0.000 0.000 0.205 675 L C 1.006 177.864 176.870 -0.021 0.000 1.083 675 L CA 1.678 56.467 54.840 -0.085 0.000 0.790 675 L CB -1.064 40.940 42.059 -0.091 0.000 0.942 675 L HN 0.388 nan 8.230 nan 0.000 0.452 676 N N 0.041 118.744 118.700 0.006 0.000 2.413 676 N HA 0.304 5.044 4.740 -0.000 0.000 0.266 676 N C -0.326 175.196 175.510 0.019 0.000 1.238 676 N CA 0.077 53.136 53.050 0.014 0.000 0.972 676 N CB 1.030 39.526 38.487 0.016 0.000 1.210 676 N HN 0.169 nan 8.380 nan 0.000 0.547 677 T N -3.492 111.062 114.554 -0.001 0.000 2.893 677 T HA 0.588 4.937 4.350 -0.000 0.000 0.293 677 T C 0.565 175.226 174.700 -0.065 0.000 1.027 677 T CA -0.897 61.195 62.100 -0.013 0.000 0.988 677 T CB 1.500 70.363 68.868 -0.007 0.000 1.043 677 T HN 0.436 nan 8.240 nan 0.000 0.461 678 A N 1.848 124.601 122.820 -0.112 0.000 2.194 678 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 678 A C 2.119 179.530 177.584 -0.289 0.000 1.162 678 A CA 1.782 53.639 52.037 -0.300 0.000 0.674 678 A CB -0.755 17.908 19.000 -0.562 0.000 0.789 678 A HN 0.936 nan 8.150 nan 0.000 0.470 679 K N 0.288 120.611 120.400 -0.128 0.000 1.992 679 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 679 K C 1.998 178.549 176.600 -0.082 0.000 1.036 679 K CA 1.205 57.450 56.287 -0.070 0.000 0.946 679 K CB -0.316 32.161 32.500 -0.037 0.000 0.742 679 K HN 0.626 nan 8.250 nan 0.000 0.442 680 E N 0.803 120.945 120.200 -0.096 0.000 2.187 680 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 680 E C 1.977 178.540 176.600 -0.062 0.000 1.004 680 E CA 1.410 57.755 56.400 -0.091 0.000 0.813 680 E CB -0.598 29.049 29.700 -0.089 0.000 0.736 680 E HN 0.217 nan 8.360 nan 0.000 0.468 681 V N 2.233 122.110 119.914 -0.062 0.000 2.244 681 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 681 V C 2.559 178.631 176.094 -0.036 0.000 1.042 681 V CA 2.674 64.946 62.300 -0.046 0.000 1.006 681 V CB -0.396 31.395 31.823 -0.053 0.000 0.641 681 V HN 0.546 nan 8.190 nan 0.000 0.446 682 S N -0.291 115.381 115.700 -0.047 0.000 2.500 682 S HA -0.075 4.395 4.470 -0.000 0.000 0.239 682 S C 1.805 176.403 174.600 -0.003 0.000 0.989 682 S CA 1.754 59.947 58.200 -0.012 0.000 0.951 682 S CB -0.666 62.540 63.200 0.009 0.000 0.759 682 S HN 0.610 nan 8.310 nan 0.000 0.523 683 L N 0.840 122.052 121.223 -0.019 0.000 2.209 683 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 683 L C 2.731 179.592 176.870 -0.015 0.000 1.094 683 L CA 0.915 55.744 54.840 -0.018 0.000 0.790 683 L CB -0.614 41.421 42.059 -0.041 0.000 0.932 683 L HN 0.307 nan 8.230 nan 0.000 0.447 684 S N -0.018 115.671 115.700 -0.018 0.000 2.357 684 S HA -0.053 4.417 4.470 -0.000 0.000 0.221 684 S C 2.030 176.627 174.600 -0.006 0.000 1.031 684 S CA 1.154 59.346 58.200 -0.013 0.000 0.982 684 S CB -0.127 63.064 63.200 -0.015 0.000 0.853 684 S HN 0.311 nan 8.310 nan 0.000 0.458 685 M N 1.309 120.908 119.600 -0.002 0.000 2.213 685 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 685 M C 2.449 178.754 176.300 0.008 0.000 1.062 685 M CA 1.346 56.649 55.300 0.005 0.000 1.105 685 M CB -0.714 31.895 32.600 0.014 0.000 1.385 685 M HN 0.389 nan 8.290 nan 0.000 0.417 686 Q N 0.971 120.776 119.800 0.009 0.000 2.016 686 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 686 Q C 2.120 178.125 176.000 0.007 0.000 0.978 686 Q CA 1.303 57.113 55.803 0.011 0.000 0.833 686 Q CB 0.077 28.823 28.738 0.014 0.000 0.895 686 Q HN 0.444 nan 8.270 nan 0.000 0.427 687 R N 0.024 120.526 120.500 0.003 0.000 2.237 687 R HA -0.043 4.297 4.340 -0.000 0.000 0.219 687 R C 2.155 178.456 176.300 0.001 0.000 1.080 687 R CA 0.543 56.644 56.100 0.002 0.000 0.995 687 R CB -0.023 30.276 30.300 -0.001 0.000 0.875 687 R HN 0.354 nan 8.270 nan 0.000 0.462 688 L N -0.156 121.067 121.223 0.000 0.000 2.270 688 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 688 L C 2.163 179.034 176.870 0.001 0.000 1.104 688 L CA 0.692 55.531 54.840 -0.001 0.000 0.804 688 L CB -0.083 41.973 42.059 -0.004 0.000 0.937 688 L HN 0.022 nan 8.230 nan 0.000 0.450 689 E N 0.206 120.409 120.200 0.005 0.000 2.031 689 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 689 E C 2.146 178.750 176.600 0.007 0.000 0.994 689 E CA 1.240 57.645 56.400 0.008 0.000 0.800 689 E CB 0.042 29.749 29.700 0.012 0.000 0.752 689 E HN 0.238 nan 8.360 nan 0.000 0.447 690 Q N -0.413 119.391 119.800 0.007 0.000 2.197 690 Q HA -0.072 4.268 4.340 -0.000 0.000 0.207 690 Q C 1.710 177.713 176.000 0.005 0.000 0.984 690 Q CA 1.718 57.525 55.803 0.006 0.000 0.869 690 Q CB -0.330 28.412 28.738 0.006 0.000 0.906 690 Q HN 0.338 nan 8.270 nan 0.000 0.426 691 A N -0.764 122.058 122.820 0.003 0.000 2.238 691 A HA 0.409 4.729 4.320 -0.000 0.000 0.208 691 A C 1.141 178.727 177.584 0.002 0.000 1.177 691 A CA 0.569 52.607 52.037 0.002 0.000 0.804 691 A CB -0.415 18.585 19.000 0.000 0.000 0.823 691 A HN 0.379 nan 8.150 nan 0.000 0.482 692 G N -0.800 108.002 108.800 0.003 0.000 2.326 692 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.286 692 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.286 692 G C -0.293 174.608 174.900 0.001 0.000 1.096 692 G CA 0.163 45.265 45.100 0.003 0.000 1.003 692 G HN 0.889 nan 8.290 nan 0.000 0.503 693 V N 0.398 120.312 119.914 -0.000 0.000 2.444 693 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 693 V C 0.738 176.829 176.094 -0.005 0.000 1.022 693 V CA -0.947 61.350 62.300 -0.004 0.000 0.850 693 V CB 1.669 33.487 31.823 -0.008 0.000 0.992 693 V HN 0.489 nan 8.190 nan 0.000 0.426 694 N N 4.606 123.302 118.700 -0.007 0.000 2.383 694 N HA 0.097 4.837 4.740 -0.000 0.000 0.295 694 N C -0.510 174.991 175.510 -0.015 0.000 1.281 694 N CA -0.096 52.950 53.050 -0.006 0.000 1.048 694 N CB 0.068 38.551 38.487 -0.007 0.000 1.455 694 N HN 0.547 nan 8.380 nan 0.000 0.488 695 I N 2.820 123.386 120.570 -0.006 0.000 2.268 695 I HA 0.095 4.264 4.170 -0.000 0.000 0.290 695 I C 1.008 177.128 176.117 0.005 0.000 1.125 695 I CA -0.339 60.953 61.300 -0.014 0.000 1.236 695 I CB 0.874 38.873 38.000 -0.002 0.000 1.469 695 I HN 0.117 nan 8.210 nan 0.000 0.512 696 K N 3.035 123.421 120.400 -0.024 0.000 2.209 696 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 696 K C 1.075 177.795 176.600 0.201 0.000 1.048 696 K CA 0.769 57.088 56.287 0.053 0.000 0.940 696 K CB -0.120 32.358 32.500 -0.037 0.000 0.729 696 K HN 0.839 nan 8.250 nan 0.000 0.451 697 G N -2.211 106.630 108.800 0.068 0.000 2.392 697 G HA2 0.572 4.531 3.960 -0.000 0.000 0.260 697 G HA3 0.572 4.531 3.960 -0.000 0.000 0.260 697 G C -1.692 173.266 174.900 0.097 0.000 1.226 697 G CA -0.335 44.891 45.100 0.211 0.000 0.913 697 G HN 0.200 nan 8.290 nan 0.000 0.483 698 A N -1.128 121.792 122.820 0.167 0.000 2.569 698 A HA 0.884 5.203 4.320 -0.000 0.000 0.290 698 A C -1.478 176.177 177.584 0.119 0.000 1.136 698 A CA -0.600 51.494 52.037 0.095 0.000 0.710 698 A CB 1.355 20.397 19.000 0.070 0.000 1.303 698 A HN 1.045 nan 8.150 nan 0.000 0.413 699 I N 0.684 121.303 120.570 0.081 0.000 2.499 699 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 699 I C -1.229 174.934 176.117 0.077 0.000 1.048 699 I CA -0.623 60.729 61.300 0.087 0.000 1.062 699 I CB 1.960 40.006 38.000 0.076 0.000 1.238 699 I HN 0.510 nan 8.210 nan 0.000 0.426 700 L N 6.848 128.113 121.223 0.069 0.000 2.268 700 L HA 0.415 4.755 4.340 -0.000 0.000 0.289 700 L C -0.341 176.572 176.870 0.071 0.000 1.064 700 L CA 0.286 55.163 54.840 0.061 0.000 0.824 700 L CB 0.260 42.332 42.059 0.022 0.000 1.202 700 L HN 0.596 nan 8.230 nan 0.000 0.433 701 N N 2.941 121.705 118.700 0.107 0.000 2.384 701 N HA 0.737 5.477 4.740 -0.000 0.000 0.301 701 N C 0.739 176.341 175.510 0.154 0.000 1.133 701 N CA 0.368 53.497 53.050 0.131 0.000 0.853 701 N CB 1.836 40.421 38.487 0.163 0.000 1.241 701 N HN 0.680 nan 8.380 nan 0.000 0.502 702 G N 0.225 109.106 108.800 0.134 0.000 2.284 702 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.230 702 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.230 702 G C -0.282 174.769 174.900 0.251 0.000 1.021 702 G CA 0.017 45.219 45.100 0.171 0.000 0.619 702 G HN 0.856 nan 8.290 nan 0.000 0.510 703 V N 1.443 121.423 119.914 0.110 0.000 2.899 703 V HA 0.047 4.167 4.120 -0.000 0.000 0.293 703 V C 0.749 176.850 176.094 0.011 0.000 1.114 703 V CA 1.565 63.709 62.300 -0.259 0.000 1.270 703 V CB 0.241 31.846 31.823 -0.364 0.000 0.814 703 V HN 0.731 nan 8.190 nan 0.000 0.457 704 I N 6.895 127.617 120.570 0.253 0.000 2.460 704 I HA 0.384 4.554 4.170 -0.000 0.000 0.277 704 I C 0.323 176.555 176.117 0.191 0.000 1.057 704 I CA -0.288 61.153 61.300 0.235 0.000 1.179 704 I CB 0.469 38.632 38.000 0.271 0.000 1.329 704 I HN 0.531 nan 8.210 nan 0.000 0.478 705 K N 5.336 125.776 120.400 0.067 0.000 2.181 705 K HA 0.134 4.453 4.320 -0.000 0.000 0.239 705 K C 0.450 177.091 176.600 0.069 0.000 1.073 705 K CA 0.238 56.554 56.287 0.049 0.000 0.839 705 K CB 0.379 32.885 32.500 0.009 0.000 1.116 705 K HN 0.727 nan 8.250 nan 0.000 0.518 706 R N -1.883 118.649 120.500 0.052 0.000 3.405 706 R HA -0.243 4.097 4.340 -0.000 0.000 0.258 706 R C -0.735 175.599 176.300 0.056 0.000 1.030 706 R CA 1.122 57.250 56.100 0.047 0.000 0.691 706 R CB -2.424 27.898 30.300 0.037 0.000 1.093 706 R HN 0.480 nan 8.270 nan 0.000 0.448 707 A N -0.819 122.046 122.820 0.074 0.000 2.583 707 A HA 0.852 5.172 4.320 -0.000 0.000 0.299 707 A C -0.300 177.328 177.584 0.074 0.000 1.258 707 A CA -0.118 51.963 52.037 0.072 0.000 0.682 707 A CB 1.561 20.614 19.000 0.088 0.000 1.332 707 A HN 0.254 nan 8.150 nan 0.000 0.485 708 S N -1.882 113.853 115.700 0.058 0.000 4.383 708 S HA 0.853 5.323 4.470 -0.000 0.000 0.216 708 S C -0.262 174.360 174.600 0.037 0.000 1.122 708 S CA 0.386 58.615 58.200 0.048 0.000 1.745 708 S CB 1.046 64.262 63.200 0.026 0.000 1.094 708 S HN 1.477 nan 8.310 nan 0.000 0.754 709 T N -0.818 113.744 114.554 0.015 0.000 2.775 709 T HA 0.586 4.936 4.350 -0.000 0.000 0.320 709 T C -2.062 172.623 174.700 -0.024 0.000 1.597 709 T CA 0.248 62.351 62.100 0.005 0.000 1.022 709 T CB 1.374 70.256 68.868 0.023 0.000 1.485 709 T HN 1.050 nan 8.240 nan 0.000 0.494 710 A N 1.651 124.440 122.820 -0.051 0.000 2.716 710 A HA 0.520 4.840 4.320 -0.000 0.000 0.197 710 A C -1.246 176.212 177.584 -0.211 0.000 1.118 710 A CA -0.267 51.695 52.037 -0.126 0.000 1.293 710 A CB -0.483 18.410 19.000 -0.179 0.000 1.198 710 A HN 0.594 nan 8.150 nan 0.000 0.506 711 Y N -0.192 120.099 120.300 -0.016 0.000 3.042 711 Y HA 0.846 5.396 4.550 -0.000 0.000 0.339 711 Y C 0.916 176.827 175.900 0.018 0.000 1.299 711 Y CA -0.442 57.655 58.100 -0.005 0.000 1.059 711 Y CB 0.996 39.446 38.460 -0.017 0.000 1.361 711 Y HN 0.484 nan 8.280 nan 0.000 0.755 712 S N -0.508 115.371 115.700 0.298 0.000 2.697 712 S HA 0.451 4.921 4.470 -0.000 0.000 0.313 712 S C -2.428 172.325 174.600 0.256 0.000 0.954 712 S CA -0.427 57.890 58.200 0.196 0.000 0.831 712 S CB 0.114 63.400 63.200 0.143 0.000 1.030 712 S HN 0.665 nan 8.310 nan 0.000 0.466 713 Y N 1.760 122.085 120.300 0.042 0.000 2.860 713 Y HA 0.506 5.056 4.550 -0.000 0.000 0.389 713 Y C -0.713 175.210 175.900 0.038 0.000 1.143 713 Y CA 0.327 58.445 58.100 0.031 0.000 1.330 713 Y CB 0.268 38.732 38.460 0.007 0.000 1.481 713 Y HN 1.362 nan 8.280 nan 0.000 0.511 714 G N 1.645 109.788 108.800 -1.094 0.000 2.506 714 G HA2 0.489 4.449 3.960 -0.000 0.000 0.292 714 G HA3 0.489 4.449 3.960 -0.000 0.000 0.292 714 G C -2.727 171.756 174.900 -0.694 0.000 1.425 714 G CA -0.370 44.310 45.100 -0.699 0.000 0.788 714 G HN 1.016 nan 8.290 nan 0.000 0.490 715 Y N 0.000 120.059 120.300 -0.402 0.000 2.660 715 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 715 Y CA 0.000 57.968 58.100 -0.221 0.000 1.940 715 Y CB 0.000 38.385 38.460 -0.125 0.000 1.050 715 Y HN 0.000 nan 8.280 nan 0.000 0.758