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 2q6c_1_B DATA FIRST_RESID 441 DATA SEQUENCE EPRPNEECLQ ILGNAEKGAK FLSDAEIIQL VNAKHIPAYK LETLIETHER DATA SEQUENCE GVSIRRQLLS KKLSEPSSLQ YLPYRDYNYS LVMGACCENV IGYMPIPVGV DATA SEQUENCE AGPLCLDEKE FQVPMATTEG CLVASTNRGC RAIGLGGGAS SRVLADGMTR DATA SEQUENCE GPVVRLPRAC DSAEVKAWLE TSEGFAVIKE AFDSTSRFAR LQKLHTSIAG DATA SEQUENCE RNLYIRFQSR SGDAMGMNMI SKGTEKALSK LHEYFPEMQI LAVSGNYCTD DATA SEQUENCE KKPAAINWIE GRGKSVVCEA VIPAKVVREV LKTTTEAMIE VNINKNLVGS DATA SEQUENCE AMAGSIGGYN AHAANIVTAI YIACGQDAAQ NVGSSNCITL MEASGPTNED DATA SEQUENCE LYISCTMPSI EIGTVGGGTN LLPQQACLQM LGVQGACKDN PGENARQLAR DATA SEQUENCE IVCGTVMAGE LSLMAALAAG 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 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.603 176.600 0.005 0.000 1.382 441 E CA 0.000 56.402 56.400 0.004 0.000 0.976 441 E CB 0.000 29.702 29.700 0.003 0.000 0.812 442 P HA 0.115 nan 4.420 nan 0.000 0.264 442 P C -0.253 177.049 177.300 0.004 0.000 1.229 442 P CA 0.503 63.606 63.100 0.005 0.000 0.780 442 P CB 0.200 31.902 31.700 0.005 0.000 0.808 443 R N 4.301 124.803 120.500 0.004 0.000 2.707 443 R HA 0.314 4.654 4.340 -0.000 0.000 0.270 443 R C -1.860 174.438 176.300 -0.003 0.000 1.083 443 R CA -1.399 54.701 56.100 0.001 0.000 1.182 443 R CB -0.564 29.736 30.300 0.000 0.000 1.084 443 R HN 0.335 nan 8.270 nan 0.000 0.528 444 P HA 0.038 nan 4.420 nan 0.000 0.271 444 P C -0.370 176.916 177.300 -0.024 0.000 1.233 444 P CA -0.059 63.037 63.100 -0.007 0.000 0.789 444 P CB 0.502 32.198 31.700 -0.006 0.000 0.951 445 N N 0.196 118.883 118.700 -0.022 0.000 2.043 445 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 445 N C 1.412 176.830 175.510 -0.153 0.000 1.037 445 N CA 1.409 54.415 53.050 -0.073 0.000 0.851 445 N CB -0.286 38.205 38.487 0.007 0.000 1.027 445 N HN 0.519 nan 8.380 nan 0.000 0.422 446 E N 0.610 120.749 120.200 -0.102 0.000 2.150 446 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 446 E C 1.556 178.106 176.600 -0.083 0.000 0.985 446 E CA 0.671 57.009 56.400 -0.103 0.000 0.814 446 E CB 0.084 29.753 29.700 -0.052 0.000 0.752 446 E HN 0.346 nan 8.360 nan 0.000 0.466 447 E N -0.534 119.631 120.200 -0.058 0.000 2.150 447 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 447 E C 1.900 178.471 176.600 -0.048 0.000 0.985 447 E CA 0.889 57.264 56.400 -0.042 0.000 0.814 447 E CB -0.043 29.643 29.700 -0.024 0.000 0.752 447 E HN 0.348 nan 8.360 nan 0.000 0.466 448 C N 0.435 119.697 119.300 -0.062 0.000 2.450 448 C HA -0.000 4.460 4.460 -0.000 0.000 0.279 448 C C 2.609 177.550 174.990 -0.081 0.000 1.335 448 C CA 0.136 59.118 59.018 -0.059 0.000 1.749 448 C CB -0.854 26.851 27.740 -0.058 0.000 1.963 448 C HN 0.355 nan 8.230 nan 0.000 0.501 449 L N 1.286 122.437 121.223 -0.119 0.000 2.109 449 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 449 L C 2.901 179.718 176.870 -0.087 0.000 1.086 449 L CA 1.588 56.353 54.840 -0.124 0.000 0.760 449 L CB -0.710 41.242 42.059 -0.178 0.000 0.910 449 L HN 0.505 nan 8.230 nan 0.000 0.437 450 Q N 0.196 119.950 119.800 -0.077 0.000 2.291 450 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 450 Q C 1.969 177.923 176.000 -0.076 0.000 0.970 450 Q CA 1.473 57.237 55.803 -0.065 0.000 0.876 450 Q CB -0.284 28.422 28.738 -0.053 0.000 0.935 450 Q HN 0.499 nan 8.270 nan 0.000 0.455 451 I N 0.492 121.012 120.570 -0.083 0.000 2.406 451 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 451 I C 2.297 178.338 176.117 -0.126 0.000 1.122 451 I CA 0.456 61.685 61.300 -0.118 0.000 1.431 451 I CB -0.243 37.697 38.000 -0.100 0.000 1.087 451 I HN 0.308 nan 8.210 nan 0.000 0.424 452 L N 1.101 122.270 121.223 -0.089 0.000 2.083 452 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 452 L C 2.328 179.156 176.870 -0.070 0.000 1.083 452 L CA 2.287 57.083 54.840 -0.074 0.000 0.752 452 L CB -1.266 40.759 42.059 -0.058 0.000 0.899 452 L HN 0.306 nan 8.230 nan 0.000 0.433 453 G N -0.020 108.739 108.800 -0.067 0.000 2.408 453 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 453 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 453 G C 0.947 175.810 174.900 -0.062 0.000 1.150 453 G CA -0.074 44.993 45.100 -0.056 0.000 0.776 453 G HN 0.375 nan 8.290 nan 0.000 0.542 454 N N 1.163 119.813 118.700 -0.084 0.000 2.452 454 N HA 0.257 4.997 4.740 -0.000 0.000 0.266 454 N C 1.044 176.492 175.510 -0.104 0.000 1.209 454 N CA 0.407 53.400 53.050 -0.095 0.000 0.929 454 N CB 1.358 39.770 38.487 -0.125 0.000 1.063 454 N HN 0.105 nan 8.380 nan 0.000 0.472 455 A N 3.169 125.944 122.820 -0.075 0.000 2.251 455 A HA -0.034 4.286 4.320 -0.000 0.000 0.209 455 A C 0.810 178.355 177.584 -0.065 0.000 1.187 455 A CA 0.287 52.287 52.037 -0.061 0.000 0.823 455 A CB -0.156 18.822 19.000 -0.036 0.000 0.846 455 A HN 0.803 nan 8.150 nan 0.000 0.486 456 E N -0.995 119.150 120.200 -0.093 0.000 2.723 456 E HA 0.391 4.740 4.350 -0.000 0.000 0.219 456 E C 0.312 176.796 176.600 -0.194 0.000 1.060 456 E CA -0.360 55.987 56.400 -0.088 0.000 1.291 456 E CB 0.304 29.972 29.700 -0.053 0.000 1.265 456 E HN 0.356 nan 8.360 nan 0.000 0.438 457 K N -0.223 119.999 120.400 -0.297 0.000 3.157 457 K HA 0.225 4.545 4.320 -0.000 0.000 0.227 457 K C 0.781 177.121 176.600 -0.433 0.000 2.067 457 K CA 0.307 56.157 56.287 -0.729 0.000 1.439 457 K CB 0.719 32.697 32.500 -0.871 0.000 2.372 457 K HN 0.250 nan 8.250 nan 0.000 0.557 458 G N 1.030 109.681 108.800 -0.248 0.000 2.645 458 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 458 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 458 G C 0.392 175.273 174.900 -0.033 0.000 1.331 458 G CA 0.152 45.197 45.100 -0.091 0.000 0.890 458 G HN 0.475 nan 8.290 nan 0.000 0.572 459 A N -0.490 122.344 122.820 0.024 0.000 2.275 459 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 459 A C 2.001 179.647 177.584 0.103 0.000 1.201 459 A CA 1.755 53.821 52.037 0.048 0.000 0.843 459 A CB -0.171 18.844 19.000 0.026 0.000 0.873 459 A HN 0.681 nan 8.150 nan 0.000 0.492 460 K N -0.777 119.722 120.400 0.165 0.000 2.103 460 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 460 K C 1.054 177.793 176.600 0.232 0.000 1.052 460 K CA 1.106 57.507 56.287 0.190 0.000 0.945 460 K CB -0.224 32.406 32.500 0.216 0.000 0.722 460 K HN 0.402 nan 8.250 nan 0.000 0.443 461 F N 1.503 121.453 119.950 -0.001 0.000 2.234 461 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 461 F C 1.248 177.045 175.800 -0.004 0.000 1.087 461 F CA 0.605 58.603 58.000 -0.003 0.000 1.340 461 F CB -0.322 38.675 39.000 -0.005 0.000 1.031 461 F HN -0.097 nan 8.300 nan 0.000 0.500 462 L N -0.740 120.591 121.223 0.180 0.000 2.479 462 L HA 0.242 4.582 4.340 -0.000 0.000 0.248 462 L C 0.980 177.883 176.870 0.055 0.000 1.205 462 L CA -0.530 54.364 54.840 0.090 0.000 0.817 462 L CB 0.325 42.420 42.059 0.060 0.000 1.162 462 L HN -0.027 nan 8.230 nan 0.000 0.486 463 S N -1.874 113.846 115.700 0.034 0.000 2.745 463 S HA 0.263 4.733 4.470 -0.000 0.000 0.292 463 S C 0.283 174.893 174.600 0.018 0.000 1.127 463 S CA -0.653 57.559 58.200 0.021 0.000 1.007 463 S CB 1.478 64.686 63.200 0.014 0.000 1.165 463 S HN 0.557 nan 8.310 nan 0.000 0.544 464 D N 0.889 121.297 120.400 0.013 0.000 2.103 464 D HA 0.121 4.761 4.640 -0.000 0.000 0.199 464 D C 2.147 178.448 176.300 0.002 0.000 0.978 464 D CA 1.807 55.811 54.000 0.008 0.000 0.829 464 D CB -0.734 40.071 40.800 0.007 0.000 0.981 464 D HN 0.658 nan 8.370 nan 0.000 0.464 465 A N 0.493 123.314 122.820 0.003 0.000 2.015 465 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 465 A C 1.992 179.577 177.584 0.003 0.000 1.163 465 A CA 1.335 53.372 52.037 0.001 0.000 0.646 465 A CB -0.432 18.569 19.000 0.002 0.000 0.806 465 A HN 0.178 nan 8.150 nan 0.000 0.448 466 E N -0.382 119.822 120.200 0.006 0.000 2.107 466 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 466 E C 1.734 178.337 176.600 0.004 0.000 0.982 466 E CA 1.063 57.467 56.400 0.006 0.000 0.809 466 E CB -0.199 29.506 29.700 0.008 0.000 0.756 466 E HN 0.706 nan 8.360 nan 0.000 0.459 467 I N 0.653 121.225 120.570 0.003 0.000 2.315 467 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 467 I C 2.089 178.204 176.117 -0.003 0.000 1.117 467 I CA 0.855 62.155 61.300 -0.001 0.000 1.404 467 I CB -0.090 37.909 38.000 -0.003 0.000 1.071 467 I HN 0.098 nan 8.210 nan 0.000 0.419 468 I N 0.248 120.815 120.570 -0.004 0.000 2.286 468 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 468 I C 2.640 178.760 176.117 0.004 0.000 1.115 468 I CA 1.327 62.623 61.300 -0.007 0.000 1.392 468 I CB -0.315 37.678 38.000 -0.011 0.000 1.065 468 I HN 0.320 nan 8.210 nan 0.000 0.418 469 Q N 0.508 120.315 119.800 0.012 0.000 2.167 469 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 469 Q C 2.168 178.205 176.000 0.062 0.000 0.970 469 Q CA 1.270 57.090 55.803 0.028 0.000 0.855 469 Q CB 0.147 28.900 28.738 0.025 0.000 0.911 469 Q HN 0.359 nan 8.270 nan 0.000 0.438 470 L N -0.577 120.680 121.223 0.056 0.000 2.217 470 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 470 L C 2.056 178.980 176.870 0.089 0.000 1.107 470 L CA 0.933 55.835 54.840 0.103 0.000 0.783 470 L CB -0.310 41.770 42.059 0.035 0.000 0.919 470 L HN 0.081 nan 8.230 nan 0.000 0.442 471 V N -0.788 119.143 119.914 0.028 0.000 2.407 471 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 471 V C 1.899 177.986 176.094 -0.012 0.000 1.041 471 V CA 1.678 63.974 62.300 -0.006 0.000 1.040 471 V CB -0.627 31.182 31.823 -0.024 0.000 0.671 471 V HN 0.501 nan 8.190 nan 0.000 0.455 472 N N 0.665 119.363 118.700 -0.003 0.000 2.300 472 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 472 N C 1.668 177.159 175.510 -0.031 0.000 1.016 472 N CA 1.008 54.050 53.050 -0.014 0.000 0.876 472 N CB -0.237 38.246 38.487 -0.006 0.000 0.979 472 N HN 0.448 nan 8.380 nan 0.000 0.432 473 A N 0.829 123.634 122.820 -0.024 0.000 2.235 473 A HA 0.024 4.344 4.320 -0.000 0.000 0.208 473 A C 0.066 177.482 177.584 -0.280 0.000 1.172 473 A CA 0.378 52.356 52.037 -0.100 0.000 0.786 473 A CB 0.147 19.150 19.000 0.004 0.000 0.804 473 A HN 0.051 nan 8.150 nan 0.000 0.479 474 K N -0.208 120.079 120.400 -0.189 0.000 3.203 474 K HA -0.168 4.152 4.320 -0.000 0.000 0.270 474 K C -0.048 176.390 176.600 -0.271 0.000 1.132 474 K CA 1.101 57.278 56.287 -0.184 0.000 0.794 474 K CB -2.647 29.764 32.500 -0.148 0.000 1.270 474 K HN 0.784 nan 8.250 nan 0.000 0.491 475 H N -0.596 118.455 119.070 -0.031 0.000 2.439 475 H HA 0.272 4.828 4.556 -0.000 0.000 0.299 475 H C 0.749 176.048 175.328 -0.050 0.000 1.033 475 H CA 0.543 56.572 56.048 -0.033 0.000 1.348 475 H CB 0.703 30.447 29.762 -0.030 0.000 1.449 475 H HN 0.195 nan 8.280 nan 0.000 0.544 476 I N 2.490 123.090 120.570 0.051 0.000 2.439 476 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 476 I C -2.342 173.707 176.117 -0.115 0.000 1.021 476 I CA -2.059 59.213 61.300 -0.046 0.000 1.091 476 I CB 2.514 40.487 38.000 -0.046 0.000 1.242 476 I HN -0.134 nan 8.210 nan 0.000 0.439 477 P HA 0.069 nan 4.420 nan 0.000 0.269 477 P C 0.421 177.528 177.300 -0.321 0.000 1.217 477 P CA -0.114 62.826 63.100 -0.267 0.000 0.783 477 P CB 0.834 32.275 31.700 -0.432 0.000 0.898 478 A N 1.774 124.490 122.820 -0.174 0.000 1.929 478 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 478 A C 1.924 179.452 177.584 -0.093 0.000 1.176 478 A CA 1.540 53.518 52.037 -0.100 0.000 0.628 478 A CB -1.759 17.231 19.000 -0.017 0.000 0.816 478 A HN 0.750 nan 8.150 nan 0.000 0.444 479 Y N -0.888 119.403 120.300 -0.015 0.000 2.333 479 Y HA 0.058 4.608 4.550 -0.000 0.000 0.290 479 Y C 1.455 177.345 175.900 -0.017 0.000 1.144 479 Y CA 1.349 59.440 58.100 -0.017 0.000 1.228 479 Y CB -0.282 38.171 38.460 -0.012 0.000 0.985 479 Y HN 0.119 nan 8.280 nan 0.000 0.542 480 K N 1.169 121.301 120.400 -0.447 0.000 2.994 480 K HA 0.277 4.597 4.320 -0.000 0.000 0.231 480 K C 0.147 176.659 176.600 -0.148 0.000 1.174 480 K CA -0.104 56.034 56.287 -0.249 0.000 1.221 480 K CB -0.348 31.917 32.500 -0.392 0.000 1.166 480 K HN 0.475 nan 8.250 nan 0.000 0.453 481 L N -0.135 121.029 121.223 -0.098 0.000 2.640 481 L HA 0.115 4.455 4.340 -0.000 0.000 0.230 481 L C 1.880 178.716 176.870 -0.056 0.000 1.123 481 L CA 0.126 54.922 54.840 -0.073 0.000 0.900 481 L CB 0.199 42.216 42.059 -0.071 0.000 1.146 481 L HN 0.343 nan 8.230 nan 0.000 0.484 482 E N 0.305 120.475 120.200 -0.050 0.000 2.042 482 E HA -0.155 4.194 4.350 -0.000 0.000 0.189 482 E C 2.052 178.630 176.600 -0.036 0.000 0.974 482 E CA 1.666 58.023 56.400 -0.071 0.000 0.806 482 E CB 0.261 29.916 29.700 -0.074 0.000 0.769 482 E HN 0.436 nan 8.360 nan 0.000 0.451 483 T N -0.298 114.251 114.554 -0.008 0.000 2.812 483 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 483 T C 1.948 176.661 174.700 0.023 0.000 1.042 483 T CA 0.660 62.772 62.100 0.021 0.000 1.140 483 T CB -0.335 68.548 68.868 0.024 0.000 0.870 483 T HN 0.003 nan 8.240 nan 0.000 0.445 484 L N 0.768 121.992 121.223 0.002 0.000 2.042 484 L HA 0.127 4.467 4.340 -0.000 0.000 0.210 484 L C 1.208 178.088 176.870 0.017 0.000 1.076 484 L CA 0.957 55.798 54.840 0.001 0.000 0.749 484 L CB -0.858 41.189 42.059 -0.019 0.000 0.893 484 L HN 0.343 nan 8.230 nan 0.000 0.432 485 I N -0.075 120.507 120.570 0.021 0.000 2.779 485 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 485 I C 1.544 177.703 176.117 0.071 0.000 1.134 485 I CA 0.072 61.395 61.300 0.039 0.000 1.398 485 I CB 0.523 38.540 38.000 0.029 0.000 1.404 485 I HN 0.190 nan 8.210 nan 0.000 0.587 486 E N 2.399 122.644 120.200 0.076 0.000 2.011 486 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 486 E C 0.616 177.278 176.600 0.103 0.000 0.980 486 E CA 0.781 57.230 56.400 0.081 0.000 0.814 486 E CB -0.500 29.242 29.700 0.071 0.000 0.775 486 E HN 0.781 nan 8.360 nan 0.000 0.454 487 T N -1.279 113.338 114.554 0.106 0.000 2.928 487 T HA 0.227 4.577 4.350 -0.000 0.000 0.284 487 T C 0.387 175.223 174.700 0.227 0.000 1.008 487 T CA -0.690 61.483 62.100 0.122 0.000 1.057 487 T CB 1.067 69.988 68.868 0.089 0.000 1.018 487 T HN -0.011 nan 8.240 nan 0.000 0.493 488 H N 0.257 119.369 119.070 0.070 0.000 2.389 488 H HA 0.076 4.631 4.556 -0.000 0.000 0.299 488 H C 2.103 177.437 175.328 0.009 0.000 1.081 488 H CA 1.661 57.741 56.048 0.055 0.000 1.345 488 H CB -0.027 29.816 29.762 0.133 0.000 1.393 488 H HN 0.876 nan 8.280 nan 0.000 0.520 489 E N 0.662 121.005 120.200 0.237 0.000 2.110 489 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 489 E C 2.290 178.990 176.600 0.166 0.000 0.988 489 E CA 0.448 56.980 56.400 0.220 0.000 0.804 489 E CB 0.169 30.034 29.700 0.274 0.000 0.745 489 E HN 0.270 nan 8.360 nan 0.000 0.458 490 R N -0.324 120.253 120.500 0.129 0.000 2.092 490 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 490 R C 2.300 178.620 176.300 0.033 0.000 1.119 490 R CA 1.154 57.310 56.100 0.092 0.000 0.970 490 R CB -0.346 30.001 30.300 0.079 0.000 0.864 490 R HN 0.209 nan 8.270 nan 0.000 0.440 491 G N -0.111 108.695 108.800 0.010 0.000 2.422 491 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 491 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 491 G C 1.365 176.203 174.900 -0.103 0.000 1.146 491 G CA 0.665 45.737 45.100 -0.046 0.000 0.769 491 G HN 0.198 nan 8.290 nan 0.000 0.547 492 V N 0.663 120.488 119.914 -0.148 0.000 2.453 492 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 492 V C 2.987 178.939 176.094 -0.236 0.000 1.048 492 V CA 2.047 64.216 62.300 -0.219 0.000 1.049 492 V CB -0.076 31.548 31.823 -0.331 0.000 0.672 492 V HN 0.485 nan 8.190 nan 0.000 0.457 493 S N -0.268 115.331 115.700 -0.168 0.000 2.383 493 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 493 S C 1.883 176.387 174.600 -0.160 0.000 1.026 493 S CA 1.488 59.549 58.200 -0.231 0.000 0.981 493 S CB -0.306 62.898 63.200 0.006 0.000 0.818 493 S HN 0.534 nan 8.310 nan 0.000 0.472 494 I N 0.724 121.236 120.570 -0.097 0.000 2.353 494 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 494 I C 2.733 178.797 176.117 -0.089 0.000 1.119 494 I CA 1.021 62.277 61.300 -0.073 0.000 1.417 494 I CB -0.258 37.714 38.000 -0.046 0.000 1.078 494 I HN 0.228 nan 8.210 nan 0.000 0.421 495 R N 0.954 121.390 120.500 -0.106 0.000 2.096 495 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 495 R C 2.397 178.629 176.300 -0.113 0.000 1.127 495 R CA 1.299 57.339 56.100 -0.099 0.000 0.968 495 R CB -0.046 30.193 30.300 -0.101 0.000 0.861 495 R HN 0.204 nan 8.270 nan 0.000 0.440 496 R N -0.351 120.050 120.500 -0.166 0.000 2.092 496 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 496 R C 2.366 178.586 176.300 -0.133 0.000 1.119 496 R CA 1.702 57.693 56.100 -0.182 0.000 0.970 496 R CB -0.063 30.048 30.300 -0.316 0.000 0.864 496 R HN 0.364 nan 8.270 nan 0.000 0.440 497 Q N 0.227 119.956 119.800 -0.118 0.000 2.083 497 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 497 Q C 2.136 178.101 176.000 -0.060 0.000 0.969 497 Q CA 1.090 56.844 55.803 -0.081 0.000 0.838 497 Q CB 0.011 28.710 28.738 -0.065 0.000 0.900 497 Q HN 0.313 nan 8.270 nan 0.000 0.436 498 L N 0.191 121.379 121.223 -0.058 0.000 2.083 498 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 498 L C 2.271 179.116 176.870 -0.041 0.000 1.083 498 L CA 0.518 55.332 54.840 -0.044 0.000 0.752 498 L CB -0.317 41.717 42.059 -0.042 0.000 0.899 498 L HN 0.252 nan 8.230 nan 0.000 0.433 499 L N -1.119 120.074 121.223 -0.050 0.000 2.109 499 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 499 L C 2.514 179.360 176.870 -0.040 0.000 1.086 499 L CA 1.583 56.397 54.840 -0.044 0.000 0.760 499 L CB -0.395 41.632 42.059 -0.053 0.000 0.910 499 L HN 0.063 nan 8.230 nan 0.000 0.437 500 S N 0.286 115.958 115.700 -0.047 0.000 2.368 500 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 500 S C 1.763 176.346 174.600 -0.029 0.000 1.030 500 S CA 1.650 59.826 58.200 -0.041 0.000 0.999 500 S CB -0.338 62.833 63.200 -0.049 0.000 0.844 500 S HN 0.673 nan 8.310 nan 0.000 0.459 501 K N 1.554 121.938 120.400 -0.028 0.000 2.211 501 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 501 K C 1.621 178.211 176.600 -0.017 0.000 1.050 501 K CA 1.058 57.333 56.287 -0.020 0.000 0.945 501 K CB -0.160 32.329 32.500 -0.019 0.000 0.732 501 K HN 0.166 nan 8.250 nan 0.000 0.451 502 K N 0.825 121.214 120.400 -0.018 0.000 2.217 502 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 502 K C 0.520 177.112 176.600 -0.012 0.000 1.051 502 K CA 0.436 56.715 56.287 -0.014 0.000 0.952 502 K CB -0.173 32.318 32.500 -0.015 0.000 0.736 502 K HN 0.137 nan 8.250 nan 0.000 0.453 503 L N 1.024 122.239 121.223 -0.014 0.000 2.418 503 L HA 0.033 4.373 4.340 -0.000 0.000 0.265 503 L C 1.737 178.602 176.870 -0.008 0.000 1.143 503 L CA -0.404 54.429 54.840 -0.011 0.000 0.809 503 L CB 1.348 43.400 42.059 -0.013 0.000 1.124 503 L HN 0.090 nan 8.230 nan 0.000 0.456 504 S N -0.103 115.594 115.700 -0.005 0.000 2.402 504 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 504 S C 0.675 175.274 174.600 -0.003 0.000 1.021 504 S CA 0.712 58.910 58.200 -0.004 0.000 0.974 504 S CB -0.040 63.159 63.200 -0.002 0.000 0.800 504 S HN 0.623 nan 8.310 nan 0.000 0.484 505 E N 1.972 122.171 120.200 -0.002 0.000 2.121 505 E HA 0.296 4.646 4.350 -0.000 0.000 0.255 505 E C -2.268 174.329 176.600 -0.005 0.000 0.906 505 E CA -2.255 54.145 56.400 -0.000 0.000 0.745 505 E CB 1.735 31.439 29.700 0.006 0.000 1.155 505 E HN 0.201 nan 8.360 nan 0.000 0.424 506 P HA -0.120 nan 4.420 nan 0.000 0.225 506 P C 0.999 178.286 177.300 -0.021 0.000 1.148 506 P CA 0.889 63.979 63.100 -0.016 0.000 0.779 506 P CB 0.267 31.957 31.700 -0.016 0.000 0.780 507 S N -1.792 113.900 115.700 -0.015 0.000 2.614 507 S HA 0.084 4.554 4.470 -0.000 0.000 0.230 507 S C 1.590 176.184 174.600 -0.010 0.000 0.952 507 S CA 0.186 58.373 58.200 -0.021 0.000 0.949 507 S CB -1.045 62.146 63.200 -0.014 0.000 0.786 507 S HN 0.151 nan 8.310 nan 0.000 0.478 508 S N 1.930 117.628 115.700 -0.004 0.000 2.406 508 S HA 0.102 4.572 4.470 -0.000 0.000 0.228 508 S C 1.511 176.117 174.600 0.011 0.000 1.020 508 S CA 0.359 58.567 58.200 0.014 0.000 0.965 508 S CB -0.809 62.396 63.200 0.007 0.000 0.798 508 S HN 0.596 nan 8.310 nan 0.000 0.488 509 L N 1.176 122.386 121.223 -0.020 0.000 2.599 509 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 509 L C 2.699 179.538 176.870 -0.050 0.000 1.141 509 L CA 0.265 55.085 54.840 -0.034 0.000 0.877 509 L CB -0.609 41.410 42.059 -0.066 0.000 1.009 509 L HN 0.427 nan 8.230 nan 0.000 0.447 510 Q N 0.783 120.531 119.800 -0.086 0.000 2.096 510 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 510 Q C 1.314 177.124 176.000 -0.315 0.000 0.993 510 Q CA 2.162 57.824 55.803 -0.236 0.000 0.862 510 Q CB -0.069 28.451 28.738 -0.364 0.000 0.915 510 Q HN 0.580 nan 8.270 nan 0.000 0.416 511 Y N -0.693 119.606 120.300 -0.003 0.000 2.458 511 Y HA 0.181 4.731 4.550 -0.000 0.000 0.256 511 Y C -0.155 175.723 175.900 -0.036 0.000 1.159 511 Y CA -0.771 57.323 58.100 -0.011 0.000 1.261 511 Y CB 0.758 39.212 38.460 -0.010 0.000 1.119 511 Y HN 0.120 nan 8.280 nan 0.000 0.524 512 L N 4.687 125.943 121.223 0.054 0.000 2.325 512 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 512 L C -2.333 174.500 176.870 -0.061 0.000 1.089 512 L CA -2.173 52.652 54.840 -0.026 0.000 0.836 512 L CB 0.105 42.145 42.059 -0.032 0.000 1.184 512 L HN -0.147 nan 8.230 nan 0.000 0.444 513 P HA 0.164 nan 4.420 nan 0.000 0.274 513 P C -0.980 176.161 177.300 -0.264 0.000 1.246 513 P CA 0.167 63.099 63.100 -0.279 0.000 0.795 513 P CB 0.924 32.307 31.700 -0.528 0.000 1.006 514 Y N -2.320 117.906 120.300 -0.123 0.000 2.498 514 Y HA 0.361 4.911 4.550 -0.000 0.000 0.298 514 Y C 0.427 176.584 175.900 0.428 0.000 0.994 514 Y CA -0.582 57.641 58.100 0.206 0.000 0.958 514 Y CB -0.306 38.239 38.460 0.142 0.000 1.402 514 Y HN -0.012 nan 8.280 nan 0.000 0.581 515 R N 3.286 123.457 120.500 -0.547 0.000 2.623 515 R HA 0.116 4.456 4.340 -0.000 0.000 0.271 515 R C -0.374 175.950 176.300 0.039 0.000 1.043 515 R CA 1.271 57.150 56.100 -0.369 0.000 1.083 515 R CB -0.081 29.956 30.300 -0.439 0.000 0.974 515 R HN 0.380 nan 8.270 nan 0.000 0.436 516 D N -0.026 120.418 120.400 0.073 0.000 2.945 516 D HA -0.268 4.372 4.640 -0.000 0.000 0.225 516 D C -0.875 175.458 176.300 0.054 0.000 1.158 516 D CA 1.136 55.173 54.000 0.062 0.000 0.805 516 D CB -1.428 39.387 40.800 0.024 0.000 1.098 516 D HN 0.446 nan 8.370 nan 0.000 0.426 517 Y N 1.231 121.481 120.300 -0.083 0.000 2.334 517 Y HA 0.391 4.941 4.550 -0.000 0.000 0.328 517 Y C 0.440 176.103 175.900 -0.394 0.000 1.130 517 Y CA -1.280 56.604 58.100 -0.359 0.000 1.163 517 Y CB 0.934 39.040 38.460 -0.591 0.000 1.207 517 Y HN -0.208 nan 8.280 nan 0.000 0.471 518 N N 4.760 122.833 118.700 -1.045 0.000 2.549 518 N HA -0.005 4.735 4.740 -0.000 0.000 0.267 518 N C -0.538 174.596 175.510 -0.627 0.000 1.182 518 N CA 0.449 53.105 53.050 -0.656 0.000 1.019 518 N CB -0.442 37.735 38.487 -0.516 0.000 1.380 518 N HN 0.697 nan 8.380 nan 0.000 0.505 519 Y N 0.432 120.714 120.300 -0.030 0.000 2.529 519 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 519 Y C 2.361 178.415 175.900 0.256 0.000 1.177 519 Y CA 0.398 58.623 58.100 0.208 0.000 1.305 519 Y CB 0.091 38.747 38.460 0.327 0.000 1.047 519 Y HN 0.567 nan 8.280 nan 0.000 0.522 520 S N 0.057 115.907 115.700 0.249 0.000 2.368 520 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 520 S C 1.652 176.342 174.600 0.150 0.000 1.030 520 S CA 1.179 59.492 58.200 0.188 0.000 0.999 520 S CB -0.751 62.441 63.200 -0.012 0.000 0.844 520 S HN 0.534 nan 8.310 nan 0.000 0.459 521 L N 0.820 122.085 121.223 0.071 0.000 2.492 521 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 521 L C 2.219 179.146 176.870 0.094 0.000 1.132 521 L CA 0.111 54.984 54.840 0.054 0.000 0.850 521 L CB -0.205 41.852 42.059 -0.003 0.000 0.966 521 L HN 0.234 nan 8.230 nan 0.000 0.454 522 V N -1.160 118.847 119.914 0.155 0.000 2.500 522 V HA -0.007 4.113 4.120 -0.000 0.000 0.243 522 V C 1.140 177.333 176.094 0.164 0.000 1.039 522 V CA 0.545 62.959 62.300 0.190 0.000 1.053 522 V CB -0.076 31.938 31.823 0.319 0.000 0.695 522 V HN 0.223 nan 8.190 nan 0.000 0.463 523 M N 0.796 120.500 119.600 0.174 0.000 2.219 523 M HA 0.441 4.921 4.480 -0.000 0.000 0.353 523 M C 1.133 177.480 176.300 0.078 0.000 1.304 523 M CA 0.959 56.311 55.300 0.088 0.000 1.115 523 M CB -0.007 32.571 32.600 -0.036 0.000 1.664 523 M HN 0.352 nan 8.290 nan 0.000 0.459 524 G N 2.610 111.442 108.800 0.053 0.000 2.198 524 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.260 524 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.260 524 G C 0.382 175.312 174.900 0.050 0.000 1.025 524 G CA 0.567 45.696 45.100 0.048 0.000 0.769 524 G HN 1.187 nan 8.290 nan 0.000 0.507 525 A N -3.083 119.770 122.820 0.056 0.000 1.626 525 A HA 0.447 4.767 4.320 -0.000 0.000 0.201 525 A C 1.623 179.237 177.584 0.051 0.000 1.920 525 A CA 1.590 53.657 52.037 0.050 0.000 1.499 525 A CB -0.227 18.805 19.000 0.054 0.000 1.498 525 A HN 0.934 nan 8.150 nan 0.000 0.333 526 C N -1.069 118.271 119.300 0.067 0.000 3.294 526 C HA 0.604 5.064 4.460 -0.000 0.000 0.441 526 C C 0.515 175.548 174.990 0.072 0.000 1.364 526 C CA 0.133 59.192 59.018 0.068 0.000 2.059 526 C CB -0.197 27.593 27.740 0.084 0.000 2.925 526 C HN 0.703 nan 8.230 nan 0.000 0.633 527 C N 1.172 120.521 119.300 0.082 0.000 3.241 527 C HA 0.619 5.079 4.460 -0.000 0.000 0.348 527 C C -1.827 173.202 174.990 0.065 0.000 1.180 527 C CA -0.244 58.819 59.018 0.077 0.000 1.273 527 C CB 1.012 28.812 27.740 0.101 0.000 1.620 527 C HN 0.522 nan 8.230 nan 0.000 0.510 528 E N 1.155 121.383 120.200 0.047 0.000 2.339 528 E HA 0.511 4.861 4.350 -0.000 0.000 0.262 528 E C -0.134 176.481 176.600 0.025 0.000 0.934 528 E CA -0.539 55.881 56.400 0.032 0.000 0.802 528 E CB 0.681 30.396 29.700 0.026 0.000 1.275 528 E HN 0.705 nan 8.360 nan 0.000 0.427 529 N N -0.768 117.940 118.700 0.013 0.000 2.716 529 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 529 N C -0.963 174.542 175.510 -0.008 0.000 1.033 529 N CA -0.130 52.921 53.050 0.002 0.000 0.727 529 N CB -1.032 37.461 38.487 0.010 0.000 0.950 529 N HN 0.059 nan 8.380 nan 0.000 0.541 530 V N 1.563 121.468 119.914 -0.014 0.000 2.479 530 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 530 V C 1.469 177.534 176.094 -0.050 0.000 1.031 530 V CA 0.446 62.748 62.300 0.003 0.000 1.038 530 V CB 0.606 32.455 31.823 0.044 0.000 0.981 530 V HN 0.360 nan 8.190 nan 0.000 0.478 531 I N 1.930 122.488 120.570 -0.020 0.000 4.081 531 I HA 0.774 4.944 4.170 -0.000 0.000 0.333 531 I C 0.696 176.800 176.117 -0.022 0.000 1.413 531 I CA 0.205 61.464 61.300 -0.067 0.000 1.110 531 I CB 0.356 38.314 38.000 -0.069 0.000 1.082 531 I HN 0.709 nan 8.210 nan 0.000 0.402 532 G N 1.455 110.320 108.800 0.108 0.000 2.339 532 G HA2 0.180 4.140 3.960 -0.000 0.000 0.275 532 G HA3 0.180 4.140 3.960 -0.000 0.000 0.275 532 G C -1.858 173.148 174.900 0.177 0.000 1.323 532 G CA -0.299 44.917 45.100 0.195 0.000 0.927 532 G HN 0.412 nan 8.290 nan 0.000 0.486 533 Y N -2.230 118.071 120.300 0.001 0.000 2.581 533 Y HA 0.880 5.430 4.550 -0.000 0.000 0.345 533 Y C -0.488 175.372 175.900 -0.067 0.000 1.036 533 Y CA -1.992 56.021 58.100 -0.145 0.000 1.042 533 Y CB 2.081 40.262 38.460 -0.466 0.000 1.289 533 Y HN 0.733 nan 8.280 nan 0.000 0.471 534 M N 4.594 124.266 119.600 0.120 0.000 2.047 534 M HA 0.549 5.029 4.480 -0.000 0.000 0.342 534 M C -2.946 173.448 176.300 0.157 0.000 1.058 534 M CA -3.140 52.204 55.300 0.074 0.000 0.991 534 M CB 0.753 33.380 32.600 0.045 0.000 1.474 534 M HN 0.488 nan 8.290 nan 0.000 0.419 535 P HA 0.257 nan 4.420 nan 0.000 0.276 535 P C -1.133 176.221 177.300 0.091 0.000 1.264 535 P CA -0.116 63.086 63.100 0.170 0.000 0.769 535 P CB 0.055 31.865 31.700 0.184 0.000 0.840 536 I N 5.395 126.010 120.570 0.074 0.000 2.321 536 I HA 0.280 4.449 4.170 -0.000 0.000 0.291 536 I C -2.065 174.080 176.117 0.047 0.000 0.998 536 I CA -3.186 58.145 61.300 0.052 0.000 1.227 536 I CB 0.564 38.593 38.000 0.048 0.000 1.368 536 I HN 0.133 nan 8.210 nan 0.000 0.466 537 P HA 0.084 nan 4.420 nan 0.000 0.262 537 P C -0.503 176.816 177.300 0.033 0.000 1.182 537 P CA 0.071 63.191 63.100 0.034 0.000 0.761 537 P CB 0.562 32.279 31.700 0.028 0.000 0.795 538 V N 3.488 123.421 119.914 0.031 0.000 2.384 538 V HA 0.673 4.792 4.120 -0.000 0.000 0.287 538 V C 0.777 176.887 176.094 0.027 0.000 1.020 538 V CA -0.281 62.037 62.300 0.030 0.000 0.850 538 V CB 1.561 33.401 31.823 0.029 0.000 0.987 538 V HN 0.756 nan 8.190 nan 0.000 0.436 539 G N 2.384 111.201 108.800 0.028 0.000 2.537 539 G HA2 0.664 4.624 3.960 -0.000 0.000 0.323 539 G HA3 0.664 4.624 3.960 -0.000 0.000 0.323 539 G C -1.422 173.496 174.900 0.029 0.000 1.207 539 G CA -0.731 44.385 45.100 0.027 0.000 0.976 539 G HN 0.635 nan 8.290 nan 0.000 0.487 540 V N -0.134 119.797 119.914 0.029 0.000 2.540 540 V HA 0.780 4.900 4.120 -0.000 0.000 0.302 540 V C -0.299 175.815 176.094 0.033 0.000 1.035 540 V CA -0.488 61.832 62.300 0.032 0.000 0.873 540 V CB 1.293 33.135 31.823 0.031 0.000 0.992 540 V HN 1.284 nan 8.190 nan 0.000 0.428 541 A N 4.699 127.542 122.820 0.038 0.000 2.318 541 A HA 1.029 5.349 4.320 -0.000 0.000 0.317 541 A C 0.091 177.704 177.584 0.048 0.000 1.159 541 A CA 0.221 52.282 52.037 0.039 0.000 0.799 541 A CB 1.304 20.327 19.000 0.038 0.000 1.194 541 A HN 1.984 nan 8.150 nan 0.000 0.479 542 G N 1.733 110.560 108.800 0.044 0.000 2.313 542 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 542 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 542 G C -3.460 171.462 174.900 0.036 0.000 1.356 542 G CA -0.572 44.559 45.100 0.051 0.000 0.833 542 G HN 0.624 nan 8.290 nan 0.000 0.552 543 P HA 0.438 nan 4.420 nan 0.000 0.275 543 P C -0.681 176.655 177.300 0.061 0.000 1.227 543 P CA -0.403 62.722 63.100 0.042 0.000 0.781 543 P CB 1.723 33.432 31.700 0.014 0.000 0.906 544 L N 4.567 125.854 121.223 0.106 0.000 2.261 544 L HA 0.263 4.602 4.340 -0.000 0.000 0.289 544 L C -0.620 176.338 176.870 0.147 0.000 1.059 544 L CA -0.429 54.488 54.840 0.127 0.000 0.816 544 L CB -0.242 41.914 42.059 0.162 0.000 1.191 544 L HN 0.349 nan 8.230 nan 0.000 0.431 545 C N 6.478 125.831 119.300 0.089 0.000 2.252 545 C HA 0.527 4.987 4.460 -0.000 0.000 0.342 545 C C -0.021 175.028 174.990 0.098 0.000 1.110 545 C CA -0.627 58.431 59.018 0.067 0.000 1.581 545 C CB -1.075 26.685 27.740 0.033 0.000 2.087 545 C HN 0.696 nan 8.230 nan 0.000 0.500 546 L N 4.242 125.561 121.223 0.160 0.000 2.409 546 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 546 L C -0.214 176.763 176.870 0.179 0.000 0.980 546 L CA 0.528 55.476 54.840 0.181 0.000 0.826 546 L CB 0.968 43.175 42.059 0.247 0.000 1.268 546 L HN 0.653 nan 8.230 nan 0.000 0.407 547 D N 4.253 124.719 120.400 0.109 0.000 2.689 547 D HA -0.234 4.406 4.640 -0.000 0.000 0.237 547 D C 0.182 176.519 176.300 0.063 0.000 1.148 547 D CA 1.282 55.334 54.000 0.087 0.000 0.656 547 D CB -0.472 40.392 40.800 0.107 0.000 1.050 547 D HN 0.967 nan 8.370 nan 0.000 0.426 548 E N -2.461 117.761 120.200 0.038 0.000 3.170 548 E HA -0.276 4.074 4.350 -0.000 0.000 0.284 548 E C 0.161 176.741 176.600 -0.033 0.000 0.967 548 E CA 1.201 57.604 56.400 0.005 0.000 0.919 548 E CB -0.775 28.929 29.700 0.006 0.000 1.469 548 E HN 0.546 nan 8.360 nan 0.000 0.444 549 K N 0.235 120.601 120.400 -0.057 0.000 2.346 549 K HA 0.581 4.901 4.320 -0.000 0.000 0.238 549 K C -0.337 176.088 176.600 -0.291 0.000 1.039 549 K CA -0.760 55.392 56.287 -0.225 0.000 0.861 549 K CB 1.626 33.904 32.500 -0.370 0.000 1.278 549 K HN -0.050 nan 8.250 nan 0.000 0.460 550 E N 1.008 120.924 120.200 -0.473 0.000 2.234 550 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 550 E C -1.425 174.861 176.600 -0.523 0.000 0.877 550 E CA -0.517 55.684 56.400 -0.331 0.000 0.758 550 E CB 1.453 31.053 29.700 -0.166 0.000 1.170 550 E HN 0.267 nan 8.360 nan 0.000 0.415 551 F N 1.381 121.334 119.950 0.005 0.000 2.520 551 F HA 0.268 4.795 4.527 -0.000 0.000 0.322 551 F C 0.214 176.018 175.800 0.007 0.000 1.103 551 F CA -1.002 57.002 58.000 0.006 0.000 0.926 551 F CB 1.840 40.843 39.000 0.006 0.000 1.154 551 F HN 0.106 nan 8.300 nan 0.000 0.453 552 Q N 3.331 123.247 119.800 0.192 0.000 2.431 552 Q HA 0.353 4.693 4.340 -0.000 0.000 0.249 552 Q C -0.814 175.253 176.000 0.112 0.000 1.025 552 Q CA -0.491 55.380 55.803 0.114 0.000 0.835 552 Q CB 1.968 30.748 28.738 0.069 0.000 1.207 552 Q HN 0.382 nan 8.270 nan 0.000 0.490 553 V N 5.811 125.780 119.914 0.092 0.000 2.385 553 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 553 V C -1.897 174.226 176.094 0.047 0.000 1.043 553 V CA -1.514 60.824 62.300 0.063 0.000 0.906 553 V CB 0.967 32.817 31.823 0.046 0.000 0.995 553 V HN 0.527 nan 8.190 nan 0.000 0.467 554 P HA 0.410 nan 4.420 nan 0.000 0.279 554 P C -0.898 176.424 177.300 0.037 0.000 1.239 554 P CA -0.446 62.676 63.100 0.037 0.000 0.789 554 P CB 0.999 32.719 31.700 0.033 0.000 0.933 555 M N 1.914 121.536 119.600 0.036 0.000 2.122 555 M HA 0.400 4.880 4.480 -0.000 0.000 0.269 555 M C -0.707 175.615 176.300 0.037 0.000 0.954 555 M CA -0.544 54.779 55.300 0.038 0.000 0.998 555 M CB 2.302 34.923 32.600 0.035 0.000 1.755 555 M HN 0.291 nan 8.290 nan 0.000 0.459 556 A N 2.520 125.365 122.820 0.041 0.000 2.279 556 A HA 0.742 5.062 4.320 -0.000 0.000 0.306 556 A C -0.121 177.485 177.584 0.037 0.000 1.300 556 A CA -0.109 51.951 52.037 0.040 0.000 0.925 556 A CB 0.494 19.520 19.000 0.044 0.000 1.152 556 A HN 0.722 nan 8.150 nan 0.000 0.544 557 T N 0.231 114.805 114.554 0.032 0.000 2.802 557 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 557 T C 0.414 175.129 174.700 0.024 0.000 1.405 557 T CA 0.348 62.465 62.100 0.028 0.000 1.016 557 T CB 1.366 70.251 68.868 0.028 0.000 1.352 557 T HN 0.963 nan 8.240 nan 0.000 0.498 558 T N -0.654 113.912 114.554 0.020 0.000 3.200 558 T HA 0.382 4.732 4.350 -0.000 0.000 0.284 558 T C 0.195 174.901 174.700 0.010 0.000 1.009 558 T CA -0.336 61.773 62.100 0.014 0.000 0.907 558 T CB -0.061 68.815 68.868 0.013 0.000 1.120 558 T HN 0.579 nan 8.240 nan 0.000 0.534 559 E N 1.506 121.713 120.200 0.012 0.000 2.115 559 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 559 E C 0.583 177.187 176.600 0.006 0.000 0.987 559 E CA -0.785 55.619 56.400 0.007 0.000 0.797 559 E CB 0.427 30.133 29.700 0.011 0.000 1.086 559 E HN 0.458 nan 8.360 nan 0.000 0.397 560 G N 2.692 111.492 108.800 -0.000 0.000 2.380 560 G HA2 0.075 4.035 3.960 -0.000 0.000 0.242 560 G HA3 0.075 4.035 3.960 -0.000 0.000 0.242 560 G C 0.536 175.432 174.900 -0.006 0.000 1.298 560 G CA 0.029 45.128 45.100 -0.002 0.000 0.878 560 G HN 0.955 nan 8.290 nan 0.000 0.542 561 C N 0.986 120.285 119.300 -0.002 0.000 4.933 561 C HA -0.183 4.277 4.460 -0.000 0.000 0.249 561 C C 2.238 177.227 174.990 -0.000 0.000 1.406 561 C CA 0.494 59.509 59.018 -0.005 0.000 1.505 561 C CB -2.127 25.603 27.740 -0.018 0.000 1.870 561 C HN 0.822 nan 8.230 nan 0.000 0.651 562 L N 1.423 122.653 121.223 0.011 0.000 2.027 562 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 562 L C 2.273 179.171 176.870 0.046 0.000 1.074 562 L CA 2.561 57.421 54.840 0.034 0.000 0.745 562 L CB -0.600 41.486 42.059 0.046 0.000 0.898 562 L HN 0.310 nan 8.230 nan 0.000 0.433 563 V N 0.111 120.046 119.914 0.035 0.000 2.358 563 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 563 V C 2.789 178.901 176.094 0.031 0.000 1.047 563 V CA 1.463 63.783 62.300 0.034 0.000 1.035 563 V CB -1.317 30.523 31.823 0.029 0.000 0.658 563 V HN 0.581 nan 8.190 nan 0.000 0.452 564 A N -0.578 122.255 122.820 0.023 0.000 1.930 564 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 564 A C 2.562 180.158 177.584 0.020 0.000 1.175 564 A CA 2.155 54.203 52.037 0.018 0.000 0.627 564 A CB -0.722 18.284 19.000 0.011 0.000 0.815 564 A HN 0.483 nan 8.150 nan 0.000 0.443 565 S N -0.840 114.872 115.700 0.021 0.000 2.355 565 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 565 S C 2.050 176.677 174.600 0.045 0.000 1.031 565 S CA 2.206 60.420 58.200 0.023 0.000 0.993 565 S CB -0.645 62.560 63.200 0.007 0.000 0.859 565 S HN 0.593 nan 8.310 nan 0.000 0.453 566 T N 1.762 116.353 114.554 0.061 0.000 2.788 566 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 566 T C 1.711 176.437 174.700 0.043 0.000 1.044 566 T CA 1.591 63.728 62.100 0.062 0.000 1.139 566 T CB -0.674 68.230 68.868 0.060 0.000 0.867 566 T HN 0.587 nan 8.240 nan 0.000 0.454 567 N N 0.840 119.562 118.700 0.036 0.000 2.188 567 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 567 N C 1.946 177.473 175.510 0.027 0.000 1.018 567 N CA 0.885 53.953 53.050 0.031 0.000 0.858 567 N CB -0.077 38.426 38.487 0.027 0.000 0.989 567 N HN 0.253 nan 8.380 nan 0.000 0.426 568 R N -0.602 119.913 120.500 0.025 0.000 2.092 568 R HA -0.019 4.321 4.340 -0.000 0.000 0.231 568 R C 2.068 178.382 176.300 0.023 0.000 1.119 568 R CA 1.378 57.491 56.100 0.021 0.000 0.970 568 R CB -0.544 29.766 30.300 0.017 0.000 0.864 568 R HN 0.335 nan 8.270 nan 0.000 0.440 569 G N 0.113 108.930 108.800 0.029 0.000 2.418 569 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.217 569 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.217 569 G C 1.514 176.428 174.900 0.024 0.000 1.158 569 G CA 0.917 46.033 45.100 0.028 0.000 0.771 569 G HN 0.404 nan 8.290 nan 0.000 0.545 570 C N -0.341 118.976 119.300 0.028 0.000 2.425 570 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 570 C C 2.830 177.836 174.990 0.026 0.000 1.280 570 C CA 0.923 59.960 59.018 0.031 0.000 1.744 570 C CB -0.784 26.979 27.740 0.038 0.000 1.989 570 C HN 0.551 nan 8.230 nan 0.000 0.491 571 R N 0.912 121.425 120.500 0.023 0.000 2.092 571 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 571 R C 2.182 178.492 176.300 0.016 0.000 1.119 571 R CA 1.547 57.658 56.100 0.019 0.000 0.970 571 R CB -0.306 30.004 30.300 0.016 0.000 0.864 571 R HN 0.487 nan 8.270 nan 0.000 0.440 572 A N 0.688 123.518 122.820 0.016 0.000 1.898 572 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 572 A C 2.102 179.694 177.584 0.013 0.000 1.181 572 A CA 1.192 53.237 52.037 0.014 0.000 0.620 572 A CB -0.420 18.587 19.000 0.013 0.000 0.819 572 A HN 0.335 nan 8.150 nan 0.000 0.442 573 I N -0.222 120.357 120.570 0.014 0.000 2.226 573 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 573 I C 2.642 178.770 176.117 0.018 0.000 1.100 573 I CA 1.161 62.469 61.300 0.014 0.000 1.374 573 I CB -0.445 37.564 38.000 0.016 0.000 1.057 573 I HN 0.403 nan 8.210 nan 0.000 0.413 574 G N 0.684 109.495 108.800 0.019 0.000 2.408 574 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 574 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 574 G C 1.621 176.530 174.900 0.014 0.000 1.150 574 G CA 0.324 45.435 45.100 0.018 0.000 0.776 574 G HN 0.291 nan 8.290 nan 0.000 0.542 575 L N 0.823 122.054 121.223 0.014 0.000 2.478 575 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 575 L C 2.533 179.412 176.870 0.014 0.000 1.140 575 L CA 0.427 55.275 54.840 0.012 0.000 0.842 575 L CB 0.135 42.201 42.059 0.012 0.000 0.953 575 L HN 0.301 nan 8.230 nan 0.000 0.452 576 G N -1.394 107.415 108.800 0.016 0.000 3.284 576 G HA2 0.335 4.295 3.960 -0.000 0.000 0.236 576 G HA3 0.335 4.295 3.960 -0.000 0.000 0.236 576 G C 1.186 176.099 174.900 0.021 0.000 1.158 576 G CA 0.462 45.573 45.100 0.019 0.000 0.774 576 G HN 0.407 nan 8.290 nan 0.000 0.545 577 G N -1.471 107.340 108.800 0.019 0.000 2.176 577 G HA2 0.301 4.261 3.960 -0.000 0.000 0.232 577 G HA3 0.301 4.261 3.960 -0.000 0.000 0.232 577 G C 0.907 175.820 174.900 0.022 0.000 0.986 577 G CA 0.517 45.629 45.100 0.020 0.000 0.643 577 G HN 2.139 nan 8.290 nan 0.000 0.522 578 G N -1.199 107.615 108.800 0.023 0.000 2.661 578 G HA2 0.509 4.469 3.960 -0.000 0.000 0.685 578 G HA3 0.509 4.469 3.960 -0.000 0.000 0.685 578 G C -0.007 174.910 174.900 0.028 0.000 1.298 578 G CA 0.799 45.916 45.100 0.028 0.000 0.855 578 G HN 2.202 nan 8.290 nan 0.000 0.560 579 A N -0.339 122.502 122.820 0.034 0.000 2.311 579 A HA 0.963 5.283 4.320 -0.000 0.000 0.334 579 A C 0.353 177.961 177.584 0.039 0.000 1.139 579 A CA 0.465 52.518 52.037 0.027 0.000 0.830 579 A CB 1.570 20.581 19.000 0.019 0.000 1.234 579 A HN 1.933 nan 8.150 nan 0.000 0.483 580 S N 0.248 115.968 115.700 0.033 0.000 2.526 580 S HA 0.767 5.237 4.470 -0.000 0.000 0.293 580 S C -0.346 174.272 174.600 0.030 0.000 1.092 580 S CA -0.378 57.845 58.200 0.039 0.000 0.980 580 S CB 1.602 64.828 63.200 0.044 0.000 1.048 580 S HN 1.339 nan 8.310 nan 0.000 0.483 581 S N 2.362 118.080 115.700 0.029 0.000 2.595 581 S HA 0.829 5.299 4.470 -0.000 0.000 0.281 581 S C -1.452 173.158 174.600 0.016 0.000 1.117 581 S CA -1.111 57.099 58.200 0.017 0.000 0.873 581 S CB 1.592 64.796 63.200 0.006 0.000 1.108 581 S HN 0.515 nan 8.310 nan 0.000 0.477 582 R N 0.821 121.326 120.500 0.008 0.000 2.604 582 R HA 0.507 4.847 4.340 -0.000 0.000 0.281 582 R C -1.539 174.760 176.300 -0.002 0.000 1.020 582 R CA -0.719 55.385 56.100 0.006 0.000 0.899 582 R CB 1.892 32.197 30.300 0.007 0.000 1.205 582 R HN 0.628 nan 8.270 nan 0.000 0.450 583 V N 5.120 125.032 119.914 -0.003 0.000 2.408 583 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 583 V C 1.530 177.619 176.094 -0.009 0.000 1.047 583 V CA -0.026 62.269 62.300 -0.007 0.000 0.937 583 V CB 0.892 32.712 31.823 -0.005 0.000 0.999 583 V HN 0.622 nan 8.190 nan 0.000 0.472 584 L N 3.964 125.177 121.223 -0.016 0.000 2.354 584 L HA 0.550 4.890 4.340 -0.000 0.000 0.212 584 L C 0.903 177.760 176.870 -0.021 0.000 1.091 584 L CA 0.757 55.584 54.840 -0.022 0.000 0.828 584 L CB -0.037 42.001 42.059 -0.035 0.000 0.973 584 L HN 0.735 nan 8.230 nan 0.000 0.461 585 A N -0.795 122.013 122.820 -0.019 0.000 2.610 585 A HA 0.636 4.956 4.320 -0.000 0.000 0.291 585 A C -1.950 175.631 177.584 -0.005 0.000 1.086 585 A CA -0.389 51.640 52.037 -0.013 0.000 0.677 585 A CB 1.802 20.789 19.000 -0.022 0.000 1.278 585 A HN -0.048 nan 8.150 nan 0.000 0.414 586 D N -0.676 119.726 120.400 0.003 0.000 2.738 586 D HA 0.546 5.186 4.640 -0.000 0.000 0.218 586 D C -0.611 175.701 176.300 0.021 0.000 1.345 586 D CA 0.933 54.939 54.000 0.010 0.000 0.943 586 D CB 1.529 42.335 40.800 0.010 0.000 1.514 586 D HN 1.551 nan 8.370 nan 0.000 0.585 587 G N 2.636 111.451 108.800 0.025 0.000 1.824 587 G HA2 0.358 4.318 3.960 -0.000 0.000 0.294 587 G HA3 0.358 4.318 3.960 -0.000 0.000 0.294 587 G C -0.704 174.222 174.900 0.043 0.000 1.796 587 G CA -0.902 44.221 45.100 0.039 0.000 0.919 587 G HN 0.370 nan 8.290 nan 0.000 0.595 588 M N 2.563 122.198 119.600 0.059 0.000 2.245 588 M HA 0.640 5.120 4.480 -0.000 0.000 0.330 588 M C 0.848 177.200 176.300 0.087 0.000 1.098 588 M CA 0.063 55.402 55.300 0.065 0.000 1.172 588 M CB 0.615 33.255 32.600 0.068 0.000 1.467 588 M HN 0.820 nan 8.290 nan 0.000 0.454 589 T N 1.970 116.572 114.554 0.079 0.000 2.916 589 T HA 0.881 5.231 4.350 -0.000 0.000 0.292 589 T C -0.966 173.805 174.700 0.119 0.000 1.064 589 T CA -1.051 61.105 62.100 0.094 0.000 1.011 589 T CB 1.734 70.618 68.868 0.028 0.000 1.152 589 T HN 0.774 nan 8.240 nan 0.000 0.510 590 R N -0.187 120.419 120.500 0.177 0.000 2.604 590 R HA 0.680 5.020 4.340 -0.000 0.000 0.281 590 R C -0.537 175.922 176.300 0.264 0.000 1.020 590 R CA -0.430 55.781 56.100 0.186 0.000 0.899 590 R CB 1.755 32.155 30.300 0.167 0.000 1.205 590 R HN 1.135 nan 8.270 nan 0.000 0.450 591 G N 4.986 113.930 108.800 0.240 0.000 4.519 591 G HA2 0.333 4.293 3.960 -0.000 0.000 0.336 591 G HA3 0.333 4.293 3.960 -0.000 0.000 0.336 591 G C -2.526 172.572 174.900 0.329 0.000 1.491 591 G CA -1.215 44.077 45.100 0.321 0.000 1.008 591 G HN 0.469 nan 8.290 nan 0.000 0.515 592 P HA 0.144 nan 4.420 nan 0.000 0.270 592 P C -0.112 177.264 177.300 0.128 0.000 1.223 592 P CA -0.138 63.082 63.100 0.199 0.000 0.785 592 P CB 2.215 34.028 31.700 0.189 0.000 0.923 593 V N 3.308 123.224 119.914 0.003 0.000 2.417 593 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 593 V C -0.084 175.898 176.094 -0.187 0.000 1.024 593 V CA -0.666 61.465 62.300 -0.282 0.000 0.861 593 V CB 1.286 32.882 31.823 -0.379 0.000 0.985 593 V HN 0.447 nan 8.190 nan 0.000 0.436 594 V N 5.222 125.005 119.914 -0.219 0.000 3.019 594 V HA 0.800 4.920 4.120 -0.000 0.000 0.317 594 V C -0.558 175.442 176.094 -0.157 0.000 1.094 594 V CA -1.010 61.220 62.300 -0.116 0.000 1.000 594 V CB 2.185 33.985 31.823 -0.038 0.000 1.060 594 V HN 0.896 nan 8.190 nan 0.000 0.443 595 R N 2.301 122.748 120.500 -0.088 0.000 2.538 595 R HA 0.618 4.958 4.340 -0.000 0.000 0.292 595 R C -1.640 174.627 176.300 -0.055 0.000 1.008 595 R CA -0.772 55.279 56.100 -0.082 0.000 0.896 595 R CB 2.022 32.285 30.300 -0.062 0.000 1.187 595 R HN 0.562 nan 8.270 nan 0.000 0.440 596 L N 2.978 124.163 121.223 -0.063 0.000 2.365 596 L HA 0.411 4.751 4.340 -0.000 0.000 0.267 596 L C -1.384 175.468 176.870 -0.030 0.000 1.033 596 L CA -2.383 52.429 54.840 -0.048 0.000 0.802 596 L CB 1.172 43.189 42.059 -0.070 0.000 1.267 596 L HN 0.275 nan 8.230 nan 0.000 0.457 597 P HA -0.041 nan 4.420 nan 0.000 0.218 597 P C -0.163 177.131 177.300 -0.010 0.000 1.148 597 P CA 1.435 64.529 63.100 -0.010 0.000 0.822 597 P CB 0.366 32.064 31.700 -0.003 0.000 0.784 598 R N -2.639 117.855 120.500 -0.011 0.000 2.836 598 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 598 R C 0.884 177.175 176.300 -0.015 0.000 1.010 598 R CA -0.496 55.599 56.100 -0.008 0.000 0.930 598 R CB 0.964 31.264 30.300 0.000 0.000 1.218 598 R HN -0.228 nan 8.270 nan 0.000 0.473 599 A N 0.311 123.125 122.820 -0.010 0.000 1.972 599 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 599 A C 1.700 179.278 177.584 -0.010 0.000 1.169 599 A CA 1.389 53.419 52.037 -0.011 0.000 0.635 599 A CB -0.671 18.328 19.000 -0.002 0.000 0.810 599 A HN 0.774 nan 8.150 nan 0.000 0.446 600 C N -0.210 119.089 119.300 -0.002 0.000 2.422 600 C HA -0.071 4.388 4.460 -0.000 0.000 0.279 600 C C 2.218 177.210 174.990 0.003 0.000 1.305 600 C CA 0.938 59.959 59.018 0.006 0.000 1.757 600 C CB -1.021 26.728 27.740 0.014 0.000 1.962 600 C HN 0.598 nan 8.230 nan 0.000 0.499 601 D N 1.097 121.493 120.400 -0.007 0.000 2.137 601 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 601 D C 2.316 178.562 176.300 -0.090 0.000 0.970 601 D CA 1.775 55.763 54.000 -0.021 0.000 0.837 601 D CB -0.574 40.220 40.800 -0.009 0.000 0.981 601 D HN 0.609 nan 8.370 nan 0.000 0.475 602 S N 1.016 116.666 115.700 -0.083 0.000 2.402 602 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 602 S C 2.174 176.720 174.600 -0.090 0.000 1.021 602 S CA 1.041 59.175 58.200 -0.110 0.000 0.974 602 S CB -0.229 62.924 63.200 -0.079 0.000 0.800 602 S HN 0.225 nan 8.310 nan 0.000 0.484 603 A N 1.770 124.562 122.820 -0.047 0.000 1.930 603 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 603 A C 2.197 179.777 177.584 -0.008 0.000 1.175 603 A CA 1.469 53.495 52.037 -0.018 0.000 0.627 603 A CB -0.797 18.204 19.000 0.001 0.000 0.815 603 A HN 0.673 nan 8.150 nan 0.000 0.443 604 E N -0.131 120.062 120.200 -0.012 0.000 2.077 604 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 604 E C 1.818 178.414 176.600 -0.006 0.000 0.989 604 E CA 1.471 57.897 56.400 0.043 0.000 0.800 604 E CB -0.085 29.674 29.700 0.098 0.000 0.746 604 E HN 0.340 nan 8.360 nan 0.000 0.452 605 V N 1.442 121.188 119.914 -0.280 0.000 2.427 605 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 605 V C 2.472 178.529 176.094 -0.061 0.000 1.051 605 V CA 1.771 63.785 62.300 -0.476 0.000 1.048 605 V CB -0.468 30.923 31.823 -0.720 0.000 0.666 605 V HN 0.242 nan 8.190 nan 0.000 0.456 606 K N 0.374 120.754 120.400 -0.033 0.000 2.057 606 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 606 K C 2.201 178.845 176.600 0.074 0.000 1.049 606 K CA 1.565 57.867 56.287 0.026 0.000 0.931 606 K CB -0.256 32.248 32.500 0.007 0.000 0.714 606 K HN 0.433 nan 8.250 nan 0.000 0.440 607 A N 0.221 123.095 122.820 0.090 0.000 1.930 607 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 607 A C 1.878 179.559 177.584 0.162 0.000 1.175 607 A CA 1.195 53.294 52.037 0.103 0.000 0.627 607 A CB -0.913 18.148 19.000 0.101 0.000 0.815 607 A HN 0.680 nan 8.150 nan 0.000 0.443 608 W N 0.588 121.921 121.300 0.055 0.000 2.355 608 W HA -0.123 4.537 4.660 -0.000 0.000 0.309 608 W C 1.660 178.221 176.519 0.070 0.000 1.206 608 W CA 1.822 59.229 57.345 0.104 0.000 1.284 608 W CB -0.212 29.404 29.460 0.259 0.000 1.145 608 W HN 0.242 nan 8.180 nan 0.000 0.502 609 L N 0.289 121.717 121.223 0.342 0.000 2.275 609 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 609 L C 2.042 178.937 176.870 0.042 0.000 1.119 609 L CA 1.386 56.345 54.840 0.198 0.000 0.790 609 L CB -0.635 41.555 42.059 0.218 0.000 0.919 609 L HN 0.018 nan 8.230 nan 0.000 0.443 610 E N -0.702 119.502 120.200 0.007 0.000 2.371 610 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 610 E C 0.848 177.398 176.600 -0.084 0.000 1.012 610 E CA 0.359 56.728 56.400 -0.050 0.000 0.860 610 E CB 0.214 29.895 29.700 -0.032 0.000 0.811 610 E HN 0.480 nan 8.360 nan 0.000 0.502 611 T N -1.283 113.205 114.554 -0.111 0.000 2.860 611 T HA 0.032 4.382 4.350 -0.000 0.000 0.299 611 T C 1.495 176.121 174.700 -0.123 0.000 1.045 611 T CA -0.032 61.986 62.100 -0.136 0.000 1.071 611 T CB 1.625 70.374 68.868 -0.199 0.000 0.985 611 T HN 0.020 nan 8.240 nan 0.000 0.537 612 S N 0.784 116.431 115.700 -0.089 0.000 2.383 612 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 612 S C 1.735 176.302 174.600 -0.054 0.000 1.026 612 S CA 0.894 59.076 58.200 -0.030 0.000 0.981 612 S CB -0.561 62.624 63.200 -0.026 0.000 0.818 612 S HN 0.886 nan 8.310 nan 0.000 0.472 613 E N 1.593 121.702 120.200 -0.152 0.000 2.158 613 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 613 E C 2.201 178.560 176.600 -0.402 0.000 0.982 613 E CA 1.002 57.280 56.400 -0.203 0.000 0.823 613 E CB -1.114 28.484 29.700 -0.169 0.000 0.766 613 E HN 0.581 nan 8.360 nan 0.000 0.468 614 G N 1.198 109.588 108.800 -0.682 0.000 2.404 614 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 614 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 614 G C 1.357 175.876 174.900 -0.635 0.000 1.174 614 G CA 0.706 44.996 45.100 -1.350 0.000 0.780 614 G HN 0.296 nan 8.290 nan 0.000 0.537 615 F N 2.581 122.292 119.950 -0.398 0.000 2.216 615 F HA 0.080 4.607 4.527 -0.000 0.000 0.300 615 F C 2.684 178.418 175.800 -0.110 0.000 1.085 615 F CA 1.103 58.996 58.000 -0.179 0.000 1.326 615 F CB -0.219 38.699 39.000 -0.137 0.000 1.027 615 F HN 0.222 nan 8.300 nan 0.000 0.497 616 A N -0.292 122.392 122.820 -0.227 0.000 1.930 616 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 616 A C 2.313 179.778 177.584 -0.199 0.000 1.175 616 A CA 1.797 53.692 52.037 -0.237 0.000 0.627 616 A CB -1.317 17.625 19.000 -0.097 0.000 0.815 616 A HN 0.255 nan 8.150 nan 0.000 0.443 617 V N 0.459 120.283 119.914 -0.150 0.000 2.427 617 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 617 V C 2.362 178.480 176.094 0.039 0.000 1.051 617 V CA 1.561 63.853 62.300 -0.014 0.000 1.048 617 V CB -0.541 31.307 31.823 0.041 0.000 0.666 617 V HN 0.505 nan 8.190 nan 0.000 0.456 618 I N 0.171 120.743 120.570 0.003 0.000 2.353 618 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 618 I C 2.373 178.495 176.117 0.009 0.000 1.119 618 I CA 1.533 62.893 61.300 0.101 0.000 1.417 618 I CB -1.058 37.055 38.000 0.188 0.000 1.078 618 I HN 0.366 nan 8.210 nan 0.000 0.421 619 K N 1.159 121.390 120.400 -0.281 0.000 2.148 619 K HA -0.193 4.126 4.320 -0.000 0.000 0.204 619 K C 2.060 178.628 176.600 -0.054 0.000 1.050 619 K CA 1.233 57.345 56.287 -0.291 0.000 0.942 619 K CB 0.043 32.140 32.500 -0.671 0.000 0.724 619 K HN 0.232 nan 8.250 nan 0.000 0.446 620 E N -0.210 119.961 120.200 -0.048 0.000 2.072 620 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 620 E C 1.748 178.381 176.600 0.055 0.000 0.985 620 E CA 0.982 57.388 56.400 0.009 0.000 0.801 620 E CB -0.063 29.643 29.700 0.010 0.000 0.750 620 E HN 0.451 nan 8.360 nan 0.000 0.452 621 A N 0.441 123.311 122.820 0.084 0.000 1.897 621 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 621 A C 1.946 179.584 177.584 0.089 0.000 1.181 621 A CA 0.909 52.998 52.037 0.087 0.000 0.620 621 A CB -0.765 18.303 19.000 0.114 0.000 0.821 621 A HN 0.449 nan 8.150 nan 0.000 0.443 622 F N 1.072 121.020 119.950 -0.002 0.000 2.102 622 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 622 F C 1.574 177.371 175.800 -0.006 0.000 1.105 622 F CA 2.056 60.051 58.000 -0.008 0.000 1.239 622 F CB -0.016 39.008 39.000 0.040 0.000 0.991 622 F HN 0.221 nan 8.300 nan 0.000 0.474 623 D N -0.496 120.067 120.400 0.272 0.000 2.269 623 D HA -0.117 4.522 4.640 -0.000 0.000 0.208 623 D C 2.428 178.752 176.300 0.040 0.000 0.963 623 D CA 1.248 55.349 54.000 0.169 0.000 0.864 623 D CB -0.413 40.466 40.800 0.131 0.000 0.936 623 D HN 0.367 nan 8.370 nan 0.000 0.505 624 S N -0.392 115.315 115.700 0.011 0.000 2.481 624 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 624 S C 1.928 176.496 174.600 -0.053 0.000 0.996 624 S CA 1.369 59.558 58.200 -0.019 0.000 0.942 624 S CB -0.674 62.520 63.200 -0.009 0.000 0.768 624 S HN 0.314 nan 8.310 nan 0.000 0.520 625 T N -1.627 112.869 114.554 -0.097 0.000 3.055 625 T HA 0.248 4.598 4.350 -0.000 0.000 0.265 625 T C 0.670 175.313 174.700 -0.095 0.000 1.111 625 T CA 0.514 62.539 62.100 -0.125 0.000 1.118 625 T CB -0.224 68.510 68.868 -0.222 0.000 0.909 625 T HN 0.414 nan 8.240 nan 0.000 0.501 626 S N 0.245 115.901 115.700 -0.073 0.000 2.543 626 S HA 0.364 4.833 4.470 -0.000 0.000 0.274 626 S C 0.587 175.144 174.600 -0.072 0.000 1.149 626 S CA -0.925 57.247 58.200 -0.047 0.000 0.866 626 S CB 1.461 64.670 63.200 0.016 0.000 1.111 626 S HN 0.447 nan 8.310 nan 0.000 0.457 627 R N 1.728 122.111 120.500 -0.196 0.000 2.235 627 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 627 R C 0.602 176.703 176.300 -0.332 0.000 1.059 627 R CA 1.245 57.162 56.100 -0.305 0.000 0.997 627 R CB -0.526 29.510 30.300 -0.439 0.000 0.884 627 R HN 0.585 nan 8.270 nan 0.000 0.462 628 F N 1.588 121.554 119.950 0.026 0.000 2.776 628 F HA 0.327 4.854 4.527 -0.000 0.000 0.300 628 F C 1.192 177.035 175.800 0.072 0.000 1.116 628 F CA -0.326 57.698 58.000 0.040 0.000 1.375 628 F CB 0.307 39.326 39.000 0.032 0.000 1.109 628 F HN 0.030 nan 8.300 nan 0.000 0.585 629 A N 1.706 124.652 122.820 0.211 0.000 2.409 629 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 629 A C 0.292 178.018 177.584 0.236 0.000 1.127 629 A CA -0.165 52.026 52.037 0.257 0.000 0.795 629 A CB 0.195 19.319 19.000 0.205 0.000 1.061 629 A HN 0.248 nan 8.150 nan 0.000 0.502 630 R N 3.421 124.067 120.500 0.243 0.000 2.575 630 R HA 0.222 4.562 4.340 -0.000 0.000 0.292 630 R C -1.805 174.558 176.300 0.105 0.000 1.246 630 R CA -0.700 55.495 56.100 0.158 0.000 0.973 630 R CB 0.998 31.370 30.300 0.120 0.000 1.187 630 R HN 0.702 nan 8.270 nan 0.000 0.478 631 L N 4.228 125.471 121.223 0.033 0.000 2.418 631 L HA 0.159 4.499 4.340 -0.000 0.000 0.274 631 L C 0.183 177.107 176.870 0.091 0.000 1.135 631 L CA 0.670 55.429 54.840 -0.136 0.000 0.870 631 L CB 0.828 42.690 42.059 -0.329 0.000 1.154 631 L HN 0.534 nan 8.230 nan 0.000 0.462 632 Q N 3.206 123.048 119.800 0.069 0.000 2.189 632 Q HA 0.273 4.613 4.340 -0.000 0.000 0.193 632 Q C -0.261 175.794 176.000 0.091 0.000 1.034 632 Q CA -0.879 54.982 55.803 0.097 0.000 1.062 632 Q CB 0.515 29.269 28.738 0.026 0.000 1.118 632 Q HN 0.436 nan 8.270 nan 0.000 0.569 633 K N 0.905 121.255 120.400 -0.084 0.000 2.477 633 K HA -0.081 4.239 4.320 -0.000 0.000 0.275 633 K C -0.699 175.792 176.600 -0.182 0.000 1.054 633 K CA -0.005 56.104 56.287 -0.295 0.000 1.135 633 K CB -0.022 32.345 32.500 -0.222 0.000 0.854 633 K HN 0.218 nan 8.250 nan 0.000 0.484 634 L N 4.155 125.226 121.223 -0.254 0.000 2.397 634 L HA 0.123 4.463 4.340 -0.000 0.000 0.271 634 L C -0.223 176.625 176.870 -0.038 0.000 1.148 634 L CA 0.266 55.041 54.840 -0.109 0.000 0.825 634 L CB 0.442 42.479 42.059 -0.037 0.000 1.117 634 L HN 0.617 nan 8.230 nan 0.000 0.456 635 H N 2.202 121.204 119.070 -0.112 0.000 2.744 635 H HA 0.642 5.198 4.556 -0.000 0.000 0.339 635 H C -1.160 174.192 175.328 0.041 0.000 1.004 635 H CA -0.681 55.342 56.048 -0.042 0.000 1.257 635 H CB 1.079 30.818 29.762 -0.038 0.000 1.552 635 H HN 0.647 nan 8.280 nan 0.000 0.522 636 T N 1.396 116.214 114.554 0.441 0.000 2.916 636 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 636 T C -0.613 174.242 174.700 0.259 0.000 1.064 636 T CA -1.040 61.243 62.100 0.305 0.000 1.011 636 T CB 1.720 70.653 68.868 0.107 0.000 1.152 636 T HN 0.629 nan 8.240 nan 0.000 0.510 637 S N 0.665 116.460 115.700 0.157 0.000 2.603 637 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 637 S C -1.179 173.458 174.600 0.061 0.000 1.168 637 S CA -0.882 57.361 58.200 0.072 0.000 0.963 637 S CB 0.499 63.715 63.200 0.026 0.000 1.078 637 S HN 0.752 nan 8.310 nan 0.000 0.477 638 I N 3.494 124.094 120.570 0.050 0.000 2.499 638 I HA 0.675 4.845 4.170 -0.000 0.000 0.296 638 I C 0.302 176.464 176.117 0.074 0.000 0.992 638 I CA -0.480 60.854 61.300 0.055 0.000 1.297 638 I CB 1.774 39.786 38.000 0.020 0.000 1.410 638 I HN 0.844 nan 8.210 nan 0.000 0.507 639 A N 4.804 127.690 122.820 0.108 0.000 2.855 639 A HA 0.652 4.972 4.320 -0.000 0.000 0.313 639 A C 0.281 177.904 177.584 0.064 0.000 1.173 639 A CA 0.113 52.208 52.037 0.097 0.000 0.753 639 A CB 0.289 19.391 19.000 0.170 0.000 1.200 639 A HN 1.081 nan 8.150 nan 0.000 0.442 640 G N 2.839 111.658 108.800 0.032 0.000 2.561 640 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.289 640 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.289 640 G C 1.079 175.980 174.900 0.001 0.000 1.169 640 G CA 0.812 45.922 45.100 0.016 0.000 0.980 640 G HN 1.629 nan 8.290 nan 0.000 0.550 641 R N 1.395 121.890 120.500 -0.008 0.000 2.310 641 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 641 R C 0.178 176.444 176.300 -0.057 0.000 0.933 641 R CA 0.506 56.588 56.100 -0.029 0.000 1.054 641 R CB -0.270 30.015 30.300 -0.024 0.000 0.985 641 R HN 0.388 nan 8.270 nan 0.000 0.489 642 N N 1.457 120.123 118.700 -0.058 0.000 2.530 642 N HA 0.203 4.943 4.740 -0.000 0.000 0.277 642 N C -1.191 174.219 175.510 -0.167 0.000 1.168 642 N CA -0.405 52.553 53.050 -0.153 0.000 0.979 642 N CB 1.382 39.777 38.487 -0.153 0.000 1.141 642 N HN 0.101 nan 8.380 nan 0.000 0.459 643 L N 2.390 123.435 121.223 -0.295 0.000 2.406 643 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 643 L C -1.834 174.823 176.870 -0.355 0.000 0.980 643 L CA -0.664 54.052 54.840 -0.208 0.000 0.831 643 L CB 0.736 42.717 42.059 -0.129 0.000 1.253 643 L HN 0.419 nan 8.230 nan 0.000 0.406 644 Y N 5.827 126.027 120.300 -0.166 0.000 2.335 644 Y HA 0.604 5.154 4.550 -0.000 0.000 0.339 644 Y C -0.058 175.799 175.900 -0.073 0.000 0.987 644 Y CA -0.406 57.562 58.100 -0.221 0.000 1.140 644 Y CB 1.193 39.219 38.460 -0.723 0.000 1.173 644 Y HN 0.401 nan 8.280 nan 0.000 0.486 645 I N 4.284 124.945 120.570 0.152 0.000 2.382 645 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 645 I C -0.160 175.996 176.117 0.065 0.000 1.002 645 I CA -0.767 60.560 61.300 0.045 0.000 1.135 645 I CB 1.497 39.448 38.000 -0.081 0.000 1.288 645 I HN 0.454 nan 8.210 nan 0.000 0.448 646 R N 6.306 126.765 120.500 -0.068 0.000 2.230 646 R HA 0.414 4.754 4.340 -0.000 0.000 0.337 646 R C -1.251 174.925 176.300 -0.207 0.000 1.063 646 R CA -0.525 55.486 56.100 -0.149 0.000 0.935 646 R CB 0.379 30.314 30.300 -0.609 0.000 1.121 646 R HN 0.348 nan 8.270 nan 0.000 0.486 647 F N 2.442 122.389 119.950 -0.005 0.000 2.427 647 F HA 0.213 4.740 4.527 -0.000 0.000 0.352 647 F C 0.645 176.403 175.800 -0.070 0.000 1.100 647 F CA 0.107 58.074 58.000 -0.054 0.000 1.191 647 F CB 1.267 40.288 39.000 0.036 0.000 1.128 647 F HN 0.378 nan 8.300 nan 0.000 0.533 648 Q N 2.462 122.271 119.800 0.016 0.000 2.347 648 Q HA 0.643 4.983 4.340 -0.000 0.000 0.271 648 Q C -1.242 174.752 176.000 -0.009 0.000 1.064 648 Q CA -0.567 55.248 55.803 0.020 0.000 0.800 648 Q CB 2.106 30.841 28.738 -0.004 0.000 1.304 648 Q HN 0.717 nan 8.270 nan 0.000 0.438 649 S N 2.551 118.295 115.700 0.073 0.000 2.552 649 S HA 0.507 4.977 4.470 -0.000 0.000 0.272 649 S C -1.342 173.337 174.600 0.130 0.000 1.150 649 S CA -0.776 57.491 58.200 0.111 0.000 0.849 649 S CB 1.234 64.566 63.200 0.220 0.000 1.113 649 S HN 0.751 nan 8.310 nan 0.000 0.458 650 R N 1.053 121.624 120.500 0.118 0.000 2.774 650 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 650 R C 0.481 176.856 176.300 0.125 0.000 1.068 650 R CA 0.547 56.706 56.100 0.099 0.000 1.180 650 R CB 0.412 30.766 30.300 0.089 0.000 1.077 650 R HN 0.781 nan 8.270 nan 0.000 0.513 651 S N -0.815 114.921 115.700 0.060 0.000 3.041 651 S HA 0.272 4.742 4.470 -0.000 0.000 0.250 651 S C 0.699 175.193 174.600 -0.177 0.000 0.898 651 S CA -0.255 57.960 58.200 0.025 0.000 1.100 651 S CB 0.642 63.854 63.200 0.020 0.000 1.149 651 S HN 1.085 nan 8.310 nan 0.000 0.540 652 G N 3.029 111.683 108.800 -0.244 0.000 2.583 652 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 652 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 652 G C 0.074 174.779 174.900 -0.325 0.000 1.203 652 G CA 0.709 45.473 45.100 -0.560 0.000 0.987 652 G HN 0.470 nan 8.290 nan 0.000 0.554 653 D N 1.924 122.107 120.400 -0.362 0.000 2.349 653 D HA 0.414 5.054 4.640 -0.000 0.000 0.214 653 D C 1.368 177.566 176.300 -0.169 0.000 1.063 653 D CA 0.779 54.657 54.000 -0.204 0.000 0.847 653 D CB 0.267 40.967 40.800 -0.167 0.000 0.933 653 D HN 0.747 nan 8.370 nan 0.000 0.513 654 A N 1.089 123.794 122.820 -0.192 0.000 2.332 654 A HA 0.181 4.501 4.320 -0.000 0.000 0.258 654 A C 1.327 178.858 177.584 -0.088 0.000 1.087 654 A CA -0.373 51.589 52.037 -0.124 0.000 0.802 654 A CB 0.902 19.836 19.000 -0.110 0.000 1.042 654 A HN 0.007 nan 8.150 nan 0.000 0.489 655 M N 1.058 120.618 119.600 -0.068 0.000 2.213 655 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 655 M C 1.328 177.619 176.300 -0.016 0.000 1.062 655 M CA 2.431 57.703 55.300 -0.046 0.000 1.105 655 M CB -0.766 31.806 32.600 -0.047 0.000 1.385 655 M HN 1.662 nan 8.290 nan 0.000 0.417 656 G N -0.342 108.449 108.800 -0.014 0.000 2.176 656 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.232 656 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.232 656 G C 0.646 175.562 174.900 0.027 0.000 0.986 656 G CA 0.716 45.823 45.100 0.011 0.000 0.643 656 G HN 0.437 nan 8.290 nan 0.000 0.522 657 M N 1.107 120.719 119.600 0.019 0.000 2.073 657 M HA -0.015 4.465 4.480 -0.000 0.000 0.258 657 M C 2.117 178.426 176.300 0.015 0.000 1.070 657 M CA 2.769 58.084 55.300 0.025 0.000 1.103 657 M CB -0.601 32.012 32.600 0.021 0.000 1.321 657 M HN 0.458 nan 8.290 nan 0.000 0.405 658 N N -0.744 117.958 118.700 0.003 0.000 2.142 658 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 658 N C 1.896 177.390 175.510 -0.026 0.000 1.023 658 N CA 1.463 54.507 53.050 -0.010 0.000 0.852 658 N CB -0.104 38.379 38.487 -0.007 0.000 0.998 658 N HN 0.404 nan 8.380 nan 0.000 0.424 659 M N 0.762 120.354 119.600 -0.013 0.000 2.086 659 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 659 M C 1.809 178.062 176.300 -0.079 0.000 1.067 659 M CA 1.160 56.443 55.300 -0.028 0.000 1.116 659 M CB -0.088 32.528 32.600 0.027 0.000 1.348 659 M HN 0.145 nan 8.290 nan 0.000 0.407 660 I N -0.294 120.277 120.570 0.002 0.000 2.439 660 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 660 I C 2.286 178.380 176.117 -0.038 0.000 1.139 660 I CA 1.070 62.412 61.300 0.070 0.000 1.438 660 I CB -1.285 36.828 38.000 0.188 0.000 1.085 660 I HN 0.269 nan 8.210 nan 0.000 0.427 661 S N 0.555 116.227 115.700 -0.047 0.000 2.383 661 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 661 S C 2.013 176.524 174.600 -0.147 0.000 1.026 661 S CA 1.102 59.260 58.200 -0.070 0.000 0.981 661 S CB -0.074 63.106 63.200 -0.033 0.000 0.818 661 S HN 0.397 nan 8.310 nan 0.000 0.472 662 K N 1.081 121.378 120.400 -0.172 0.000 2.062 662 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 662 K C 2.251 178.651 176.600 -0.334 0.000 1.051 662 K CA 1.154 57.321 56.287 -0.200 0.000 0.941 662 K CB -0.532 31.873 32.500 -0.158 0.000 0.719 662 K HN 0.358 nan 8.250 nan 0.000 0.440 663 G N -0.255 108.202 108.800 -0.571 0.000 2.432 663 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 663 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 663 G C 1.344 175.765 174.900 -0.798 0.000 1.135 663 G CA 1.271 45.716 45.100 -1.093 0.000 0.767 663 G HN 0.322 nan 8.290 nan 0.000 0.550 664 T N 0.033 114.277 114.554 -0.516 0.000 2.857 664 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 664 T C 2.072 176.548 174.700 -0.373 0.000 1.048 664 T CA 1.178 62.954 62.100 -0.540 0.000 1.139 664 T CB -0.021 68.592 68.868 -0.424 0.000 0.874 664 T HN 0.479 nan 8.240 nan 0.000 0.455 665 E N 0.961 121.009 120.200 -0.253 0.000 2.051 665 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 665 E C 2.193 178.698 176.600 -0.157 0.000 0.991 665 E CA 1.232 57.527 56.400 -0.175 0.000 0.799 665 E CB -0.011 29.610 29.700 -0.133 0.000 0.748 665 E HN 0.137 nan 8.360 nan 0.000 0.449 666 K N 0.673 120.975 120.400 -0.164 0.000 2.097 666 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 666 K C 1.733 178.309 176.600 -0.040 0.000 1.050 666 K CA 1.371 57.596 56.287 -0.102 0.000 0.938 666 K CB -0.440 31.989 32.500 -0.119 0.000 0.718 666 K HN 0.171 nan 8.250 nan 0.000 0.442 667 A N 0.555 123.351 122.820 -0.039 0.000 1.873 667 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 667 A C 2.189 179.844 177.584 0.118 0.000 1.186 667 A CA 1.484 53.589 52.037 0.113 0.000 0.616 667 A CB -0.654 18.467 19.000 0.202 0.000 0.823 667 A HN 0.305 nan 8.150 nan 0.000 0.442 668 L N -0.713 120.508 121.223 -0.004 0.000 2.141 668 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 668 L C 2.853 179.601 176.870 -0.202 0.000 1.094 668 L CA 1.267 56.080 54.840 -0.044 0.000 0.763 668 L CB -0.320 41.668 42.059 -0.119 0.000 0.908 668 L HN 0.491 nan 8.230 nan 0.000 0.437 669 S N 0.091 115.688 115.700 -0.172 0.000 2.383 669 S HA -0.209 4.260 4.470 -0.000 0.000 0.227 669 S C 2.052 176.680 174.600 0.046 0.000 1.026 669 S CA 1.493 59.617 58.200 -0.127 0.000 0.981 669 S CB 0.008 63.174 63.200 -0.056 0.000 0.818 669 S HN 0.206 nan 8.310 nan 0.000 0.472 670 K N 0.983 121.441 120.400 0.097 0.000 2.097 670 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 670 K C 1.867 178.645 176.600 0.296 0.000 1.050 670 K CA 1.028 57.435 56.287 0.200 0.000 0.938 670 K CB -0.755 31.880 32.500 0.225 0.000 0.718 670 K HN 0.378 nan 8.250 nan 0.000 0.442 671 L N 0.410 121.783 121.223 0.249 0.000 2.217 671 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 671 L C 1.827 178.877 176.870 0.299 0.000 1.107 671 L CA 1.741 56.737 54.840 0.260 0.000 0.783 671 L CB -0.532 41.667 42.059 0.233 0.000 0.919 671 L HN 0.392 nan 8.230 nan 0.000 0.442 672 H N -0.720 118.430 119.070 0.134 0.000 2.387 672 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 672 H C 1.913 177.260 175.328 0.032 0.000 1.099 672 H CA 1.409 57.506 56.048 0.082 0.000 1.315 672 H CB 0.341 30.133 29.762 0.049 0.000 1.380 672 H HN 0.507 nan 8.280 nan 0.000 0.513 673 E N 0.062 120.347 120.200 0.141 0.000 2.077 673 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 673 E C 1.469 177.920 176.600 -0.248 0.000 0.989 673 E CA 1.096 57.456 56.400 -0.068 0.000 0.800 673 E CB 0.016 29.641 29.700 -0.126 0.000 0.746 673 E HN 0.577 nan 8.360 nan 0.000 0.452 674 Y N -1.230 118.935 120.300 -0.225 0.000 2.475 674 Y HA 0.045 4.594 4.550 -0.000 0.000 0.289 674 Y C 0.415 175.769 175.900 -0.909 0.000 1.121 674 Y CA 0.436 58.181 58.100 -0.590 0.000 1.257 674 Y CB 0.467 38.386 38.460 -0.902 0.000 1.026 674 Y HN -0.098 nan 8.280 nan 0.000 0.555 675 F N 0.640 120.544 119.950 -0.078 0.000 2.809 675 F HA 0.336 4.863 4.527 -0.000 0.000 0.369 675 F C -1.970 173.789 175.800 -0.068 0.000 1.225 675 F CA -2.307 55.639 58.000 -0.090 0.000 1.201 675 F CB 1.181 40.111 39.000 -0.116 0.000 1.527 675 F HN -0.179 nan 8.300 nan 0.000 0.565 676 P HA -0.140 nan 4.420 nan 0.000 0.223 676 P C 0.959 178.215 177.300 -0.073 0.000 1.151 676 P CA 1.291 64.352 63.100 -0.065 0.000 0.787 676 P CB 0.462 32.115 31.700 -0.079 0.000 0.788 677 E N -0.650 119.548 120.200 -0.003 0.000 2.482 677 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 677 E C 1.131 177.722 176.600 -0.013 0.000 1.047 677 E CA -0.064 56.329 56.400 -0.011 0.000 0.869 677 E CB -0.392 29.319 29.700 0.018 0.000 0.836 677 E HN 0.386 nan 8.360 nan 0.000 0.520 678 M N 1.420 121.027 119.600 0.012 0.000 2.239 678 M HA -0.021 4.459 4.480 -0.000 0.000 0.348 678 M C -0.032 176.273 176.300 0.009 0.000 1.239 678 M CA 0.404 55.724 55.300 0.033 0.000 1.114 678 M CB 0.600 33.277 32.600 0.128 0.000 1.641 678 M HN -0.207 nan 8.290 nan 0.000 0.453 679 Q N 5.470 125.293 119.800 0.037 0.000 2.333 679 Q HA 0.401 4.741 4.340 -0.000 0.000 0.268 679 Q C -1.529 174.528 176.000 0.095 0.000 1.007 679 Q CA -0.601 55.236 55.803 0.056 0.000 0.810 679 Q CB 1.185 29.928 28.738 0.009 0.000 1.264 679 Q HN 0.831 nan 8.270 nan 0.000 0.452 680 I N 5.645 126.316 120.570 0.167 0.000 2.389 680 I HA -0.064 4.106 4.170 -0.000 0.000 0.295 680 I C 1.044 177.188 176.117 0.046 0.000 1.117 680 I CA -0.172 61.182 61.300 0.091 0.000 1.317 680 I CB 0.548 38.593 38.000 0.075 0.000 1.431 680 I HN 0.698 nan 8.210 nan 0.000 0.521 681 L N 7.247 128.478 121.223 0.012 0.000 2.072 681 L HA 0.271 4.611 4.340 -0.000 0.000 0.205 681 L C 0.846 177.726 176.870 0.016 0.000 1.079 681 L CA 1.221 56.064 54.840 0.005 0.000 0.752 681 L CB -0.132 41.915 42.059 -0.020 0.000 0.906 681 L HN 0.658 nan 8.230 nan 0.000 0.436 682 A N -2.338 120.493 122.820 0.019 0.000 2.540 682 A HA 0.435 4.755 4.320 -0.000 0.000 0.297 682 A C 0.311 177.922 177.584 0.045 0.000 1.056 682 A CA 0.130 52.187 52.037 0.035 0.000 0.700 682 A CB 0.551 19.581 19.000 0.049 0.000 1.280 682 A HN -0.103 nan 8.150 nan 0.000 0.398 683 V N 1.504 121.442 119.914 0.039 0.000 2.626 683 V HA 0.025 4.145 4.120 -0.000 0.000 0.252 683 V C 0.999 177.139 176.094 0.077 0.000 1.067 683 V CA 2.658 64.982 62.300 0.040 0.000 1.081 683 V CB 0.191 32.021 31.823 0.012 0.000 0.686 683 V HN 1.111 nan 8.190 nan 0.000 0.468 684 S N -0.470 115.280 115.700 0.084 0.000 2.640 684 S HA 0.614 5.083 4.470 -0.000 0.000 0.320 684 S C 0.474 175.156 174.600 0.137 0.000 1.097 684 S CA -0.037 58.234 58.200 0.118 0.000 1.092 684 S CB 1.208 64.466 63.200 0.097 0.000 0.988 684 S HN 0.483 nan 8.310 nan 0.000 0.470 685 G N 3.179 112.099 108.800 0.200 0.000 3.702 685 G HA2 0.203 4.163 3.960 -0.000 0.000 0.288 685 G HA3 0.203 4.163 3.960 -0.000 0.000 0.288 685 G C 0.384 175.458 174.900 0.290 0.000 1.193 685 G CA -0.612 44.645 45.100 0.263 0.000 0.952 685 G HN 0.823 nan 8.290 nan 0.000 0.544 686 N N -1.431 117.394 118.700 0.209 0.000 2.753 686 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 686 N C 0.276 175.913 175.510 0.212 0.000 1.097 686 N CA 0.791 53.941 53.050 0.167 0.000 0.786 686 N CB -1.511 37.048 38.487 0.121 0.000 1.137 686 N HN 0.528 nan 8.380 nan 0.000 0.566 687 Y N -0.439 119.916 120.300 0.092 0.000 2.485 687 Y HA 0.249 4.799 4.550 -0.000 0.000 0.260 687 Y C 1.667 177.593 175.900 0.043 0.000 1.173 687 Y CA -0.238 57.896 58.100 0.057 0.000 1.252 687 Y CB -0.007 38.526 38.460 0.122 0.000 1.123 687 Y HN 0.358 nan 8.280 nan 0.000 0.524 688 C N -0.956 118.383 119.300 0.064 0.000 2.462 688 C HA -0.019 4.440 4.460 -0.000 0.000 0.278 688 C C 1.175 176.130 174.990 -0.058 0.000 1.253 688 C CA 0.880 59.904 59.018 0.010 0.000 1.713 688 C CB -1.176 26.604 27.740 0.067 0.000 2.049 688 C HN 0.308 nan 8.230 nan 0.000 0.477 689 T N 0.949 115.485 114.554 -0.030 0.000 2.824 689 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 689 T C -1.029 173.692 174.700 0.035 0.000 0.995 689 T CA 0.110 62.221 62.100 0.018 0.000 1.009 689 T CB 1.405 70.283 68.868 0.016 0.000 0.955 689 T HN 0.313 nan 8.240 nan 0.000 0.452 690 D N 1.867 122.297 120.400 0.049 0.000 2.280 690 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 690 D C 0.153 176.481 176.300 0.046 0.000 1.082 690 D CA -0.469 53.561 54.000 0.050 0.000 0.834 690 D CB 0.435 41.268 40.800 0.054 0.000 1.100 690 D HN 0.507 nan 8.370 nan 0.000 0.486 691 K N 0.726 121.152 120.400 0.044 0.000 3.274 691 K HA -0.236 4.084 4.320 -0.000 0.000 0.300 691 K C -0.508 176.109 176.600 0.029 0.000 1.230 691 K CA 0.828 57.138 56.287 0.038 0.000 0.884 691 K CB -0.956 31.567 32.500 0.040 0.000 1.242 691 K HN 0.326 nan 8.250 nan 0.000 0.467 692 K N 0.257 120.674 120.400 0.028 0.000 2.385 692 K HA 0.386 4.706 4.320 -0.000 0.000 0.248 692 K C -2.653 173.955 176.600 0.015 0.000 0.955 692 K CA -2.122 54.176 56.287 0.020 0.000 0.816 692 K CB 1.209 33.724 32.500 0.025 0.000 1.250 692 K HN -0.223 nan 8.250 nan 0.000 0.434 693 P HA 0.224 nan 4.420 nan 0.000 0.268 693 P C -1.377 175.927 177.300 0.006 0.000 1.204 693 P CA -0.328 62.768 63.100 -0.007 0.000 0.768 693 P CB 0.921 32.603 31.700 -0.031 0.000 0.842 694 A N 2.156 124.987 122.820 0.019 0.000 2.532 694 A HA 0.546 4.866 4.320 -0.000 0.000 0.296 694 A C 0.816 178.440 177.584 0.068 0.000 1.058 694 A CA -0.100 51.956 52.037 0.032 0.000 0.729 694 A CB 1.018 20.034 19.000 0.026 0.000 1.285 694 A HN 0.393 nan 8.150 nan 0.000 0.396 695 A N 1.914 124.778 122.820 0.074 0.000 2.019 695 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 695 A C 1.757 179.435 177.584 0.158 0.000 1.164 695 A CA 1.793 53.914 52.037 0.141 0.000 0.644 695 A CB -0.546 18.522 19.000 0.114 0.000 0.805 695 A HN 1.269 nan 8.150 nan 0.000 0.449 696 I N -0.125 120.489 120.570 0.073 0.000 2.286 696 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 696 I C 1.784 177.923 176.117 0.037 0.000 1.115 696 I CA 1.548 62.862 61.300 0.024 0.000 1.392 696 I CB -0.150 37.783 38.000 -0.111 0.000 1.065 696 I HN 0.285 nan 8.210 nan 0.000 0.418 697 N N 0.344 119.081 118.700 0.062 0.000 2.188 697 N HA -0.244 4.496 4.740 -0.000 0.000 0.184 697 N C 1.473 177.070 175.510 0.145 0.000 1.018 697 N CA 1.349 54.446 53.050 0.079 0.000 0.858 697 N CB -0.614 37.925 38.487 0.087 0.000 0.989 697 N HN 0.619 nan 8.380 nan 0.000 0.426 698 W N 1.265 122.565 121.300 0.001 0.000 2.388 698 W HA -0.021 4.639 4.660 -0.000 0.000 0.294 698 W C 1.282 177.808 176.519 0.012 0.000 1.212 698 W CA 0.751 58.106 57.345 0.016 0.000 1.271 698 W CB 0.005 29.485 29.460 0.033 0.000 1.126 698 W HN -0.006 nan 8.180 nan 0.000 0.535 699 I N 0.126 120.698 120.570 0.003 0.000 2.810 699 I HA -0.132 4.038 4.170 -0.000 0.000 0.262 699 I C 2.152 178.208 176.117 -0.101 0.000 1.131 699 I CA 0.756 61.994 61.300 -0.104 0.000 1.453 699 I CB -0.342 37.669 38.000 0.018 0.000 1.161 699 I HN -0.267 nan 8.210 nan 0.000 0.444 700 E N 1.070 121.247 120.200 -0.038 0.000 2.340 700 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 700 E C 0.955 177.532 176.600 -0.039 0.000 0.996 700 E CA 0.621 57.007 56.400 -0.024 0.000 0.869 700 E CB 0.153 29.876 29.700 0.038 0.000 0.835 700 E HN 0.384 nan 8.360 nan 0.000 0.493 701 G N 1.630 110.403 108.800 -0.046 0.000 2.733 701 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 701 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 701 G C -0.539 174.357 174.900 -0.007 0.000 1.373 701 G CA -0.123 44.956 45.100 -0.035 0.000 0.838 701 G HN 0.201 nan 8.290 nan 0.000 0.588 702 R N 0.742 121.247 120.500 0.009 0.000 2.535 702 R HA 0.594 4.934 4.340 -0.000 0.000 0.274 702 R C 1.039 177.357 176.300 0.029 0.000 1.090 702 R CA 0.791 56.902 56.100 0.019 0.000 0.930 702 R CB 1.133 31.449 30.300 0.026 0.000 1.223 702 R HN 2.767 nan 8.270 nan 0.000 0.441 703 G N 3.479 112.297 108.800 0.028 0.000 2.561 703 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.289 703 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.289 703 G C -1.081 173.830 174.900 0.018 0.000 1.169 703 G CA 0.072 45.188 45.100 0.027 0.000 0.980 703 G HN 0.488 nan 8.290 nan 0.000 0.550 704 K N 1.348 121.758 120.400 0.018 0.000 2.211 704 K HA 0.577 4.897 4.320 -0.000 0.000 0.275 704 K C -0.444 176.159 176.600 0.005 0.000 1.024 704 K CA -0.247 56.045 56.287 0.008 0.000 0.887 704 K CB 1.602 34.105 32.500 0.006 0.000 1.084 704 K HN 0.410 nan 8.250 nan 0.000 0.463 705 S N 1.688 117.381 115.700 -0.011 0.000 2.457 705 S HA 0.491 4.961 4.470 -0.000 0.000 0.289 705 S C -0.130 174.456 174.600 -0.025 0.000 1.163 705 S CA -0.771 57.413 58.200 -0.027 0.000 1.078 705 S CB 1.052 64.221 63.200 -0.051 0.000 0.987 705 S HN 0.298 nan 8.310 nan 0.000 0.482 706 V N 3.139 123.039 119.914 -0.023 0.000 2.925 706 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 706 V C -0.613 175.470 176.094 -0.019 0.000 1.104 706 V CA -0.755 61.534 62.300 -0.017 0.000 0.954 706 V CB 2.091 33.908 31.823 -0.010 0.000 1.022 706 V HN 0.603 nan 8.190 nan 0.000 0.427 707 V N 3.071 122.977 119.914 -0.014 0.000 2.823 707 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 707 V C -0.976 175.115 176.094 -0.005 0.000 1.072 707 V CA -0.193 62.102 62.300 -0.009 0.000 0.937 707 V CB 1.936 33.756 31.823 -0.005 0.000 1.013 707 V HN 1.145 nan 8.190 nan 0.000 0.430 708 C N 5.401 124.694 119.300 -0.011 0.000 2.994 708 C HA 0.930 5.390 4.460 -0.000 0.000 0.305 708 C C -1.020 173.944 174.990 -0.043 0.000 1.251 708 C CA -0.045 58.963 59.018 -0.017 0.000 1.478 708 C CB 1.528 29.255 27.740 -0.023 0.000 1.922 708 C HN 1.121 nan 8.230 nan 0.000 0.472 709 E N 2.818 122.990 120.200 -0.047 0.000 2.407 709 E HA 0.801 5.151 4.350 -0.000 0.000 0.279 709 E C -1.386 175.160 176.600 -0.090 0.000 1.012 709 E CA -0.743 55.587 56.400 -0.118 0.000 0.800 709 E CB 1.809 31.488 29.700 -0.036 0.000 1.276 709 E HN 1.277 nan 8.360 nan 0.000 0.452 710 A N 0.866 123.587 122.820 -0.165 0.000 2.599 710 A HA 0.540 4.860 4.320 -0.000 0.000 0.294 710 A C -1.683 175.863 177.584 -0.063 0.000 1.055 710 A CA -0.681 51.317 52.037 -0.065 0.000 0.683 710 A CB 1.780 20.753 19.000 -0.045 0.000 1.278 710 A HN 0.375 nan 8.150 nan 0.000 0.412 711 V N 2.800 122.735 119.914 0.034 0.000 2.384 711 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 711 V C -0.639 175.478 176.094 0.039 0.000 1.020 711 V CA -0.514 61.829 62.300 0.071 0.000 0.850 711 V CB 1.363 33.260 31.823 0.124 0.000 0.987 711 V HN 0.638 nan 8.190 nan 0.000 0.436 712 I N 6.823 127.411 120.570 0.030 0.000 2.307 712 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 712 I C -2.292 173.843 176.117 0.029 0.000 1.021 712 I CA -2.968 58.345 61.300 0.022 0.000 1.224 712 I CB 1.080 39.087 38.000 0.012 0.000 1.376 712 I HN 0.341 nan 8.210 nan 0.000 0.470 713 P HA 0.012 nan 4.420 nan 0.000 0.266 713 P C 0.757 178.070 177.300 0.022 0.000 1.193 713 P CA 0.139 63.254 63.100 0.025 0.000 0.770 713 P CB 0.823 32.535 31.700 0.020 0.000 0.836 714 A N 3.668 126.501 122.820 0.021 0.000 1.940 714 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 714 A C 2.083 179.676 177.584 0.015 0.000 1.176 714 A CA 1.858 53.906 52.037 0.018 0.000 0.631 714 A CB -1.070 17.940 19.000 0.017 0.000 0.814 714 A HN 0.602 nan 8.150 nan 0.000 0.446 715 K N -0.297 120.112 120.400 0.014 0.000 2.057 715 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 715 K C 1.686 178.293 176.600 0.011 0.000 1.049 715 K CA 1.651 57.945 56.287 0.011 0.000 0.931 715 K CB -0.210 32.297 32.500 0.011 0.000 0.714 715 K HN 0.261 nan 8.250 nan 0.000 0.440 716 V N 0.705 120.627 119.914 0.013 0.000 2.548 716 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 716 V C 2.227 178.328 176.094 0.012 0.000 1.055 716 V CA 1.110 63.417 62.300 0.012 0.000 1.065 716 V CB 0.143 31.974 31.823 0.013 0.000 0.681 716 V HN 0.141 nan 8.190 nan 0.000 0.462 717 V N 0.014 119.936 119.914 0.013 0.000 2.427 717 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 717 V C 2.638 178.739 176.094 0.011 0.000 1.051 717 V CA 1.734 64.042 62.300 0.013 0.000 1.048 717 V CB -0.734 31.099 31.823 0.015 0.000 0.666 717 V HN 0.465 nan 8.190 nan 0.000 0.456 718 R N -0.023 120.483 120.500 0.011 0.000 2.073 718 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 718 R C 2.199 178.504 176.300 0.008 0.000 1.120 718 R CA 1.487 57.593 56.100 0.009 0.000 0.967 718 R CB -0.191 30.115 30.300 0.009 0.000 0.862 718 R HN 0.614 nan 8.270 nan 0.000 0.436 719 E N -0.038 120.167 120.200 0.008 0.000 2.075 719 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 719 E C 2.099 178.703 176.600 0.007 0.000 0.969 719 E CA 0.616 57.020 56.400 0.007 0.000 0.815 719 E CB 0.241 29.945 29.700 0.007 0.000 0.776 719 E HN -0.000 nan 8.360 nan 0.000 0.457 720 V N 1.249 121.168 119.914 0.008 0.000 2.379 720 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 720 V C 2.084 178.182 176.094 0.008 0.000 1.035 720 V CA 1.242 63.547 62.300 0.008 0.000 1.035 720 V CB -0.190 31.640 31.823 0.010 0.000 0.673 720 V HN 0.218 nan 8.190 nan 0.000 0.457 721 L N -0.476 120.752 121.223 0.009 0.000 2.529 721 L HA 0.173 4.513 4.340 -0.000 0.000 0.223 721 L C 0.652 177.526 176.870 0.006 0.000 1.113 721 L CA 0.064 54.909 54.840 0.008 0.000 0.861 721 L CB -0.060 42.005 42.059 0.010 0.000 1.012 721 L HN 0.246 nan 8.230 nan 0.000 0.461 722 K N 0.872 121.275 120.400 0.006 0.000 3.096 722 K HA -0.176 4.144 4.320 -0.000 0.000 0.266 722 K C 0.063 176.666 176.600 0.005 0.000 1.043 722 K CA 0.944 57.234 56.287 0.004 0.000 0.758 722 K CB -2.277 30.224 32.500 0.002 0.000 1.260 722 K HN 0.458 nan 8.250 nan 0.000 0.481 723 T N -1.799 112.759 114.554 0.006 0.000 2.648 723 T HA 0.556 4.906 4.350 -0.000 0.000 0.304 723 T C -1.123 173.583 174.700 0.009 0.000 1.312 723 T CA 0.248 62.352 62.100 0.007 0.000 1.023 723 T CB 1.645 70.518 68.868 0.007 0.000 1.612 723 T HN 0.275 nan 8.240 nan 0.000 0.487 724 T N -1.054 113.507 114.554 0.011 0.000 2.942 724 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 724 T C 1.093 175.802 174.700 0.016 0.000 1.044 724 T CA -0.228 61.880 62.100 0.013 0.000 1.023 724 T CB 1.070 69.945 68.868 0.012 0.000 1.123 724 T HN 0.469 nan 8.240 nan 0.000 0.512 725 T N 0.225 114.790 114.554 0.019 0.000 2.867 725 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 725 T C 1.653 176.367 174.700 0.024 0.000 1.057 725 T CA 1.550 63.664 62.100 0.024 0.000 1.136 725 T CB -0.304 68.581 68.868 0.029 0.000 0.874 725 T HN 0.812 nan 8.240 nan 0.000 0.466 726 E N 0.726 120.938 120.200 0.020 0.000 2.072 726 E HA -0.081 4.268 4.350 -0.000 0.000 0.191 726 E C 2.377 178.988 176.600 0.018 0.000 0.985 726 E CA 0.929 57.341 56.400 0.019 0.000 0.801 726 E CB -0.144 29.565 29.700 0.015 0.000 0.750 726 E HN 0.469 nan 8.360 nan 0.000 0.452 727 A N 0.518 123.347 122.820 0.016 0.000 1.969 727 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 727 A C 2.044 179.637 177.584 0.016 0.000 1.169 727 A CA 1.327 53.372 52.037 0.014 0.000 0.635 727 A CB -0.392 18.615 19.000 0.011 0.000 0.810 727 A HN 0.329 nan 8.150 nan 0.000 0.445 728 M N -0.330 119.281 119.600 0.018 0.000 2.099 728 M HA 0.030 4.510 4.480 -0.000 0.000 0.262 728 M C 1.808 178.123 176.300 0.025 0.000 1.067 728 M CA 1.517 56.829 55.300 0.020 0.000 1.124 728 M CB -0.409 32.204 32.600 0.020 0.000 1.353 728 M HN 0.394 nan 8.290 nan 0.000 0.410 729 I N -0.506 120.081 120.570 0.029 0.000 2.286 729 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 729 I C 2.197 178.332 176.117 0.030 0.000 1.115 729 I CA 1.187 62.508 61.300 0.034 0.000 1.392 729 I CB -0.410 37.612 38.000 0.037 0.000 1.065 729 I HN 0.287 nan 8.210 nan 0.000 0.418 730 E N 0.530 120.744 120.200 0.024 0.000 2.072 730 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 730 E C 2.189 178.802 176.600 0.022 0.000 0.985 730 E CA 1.104 57.516 56.400 0.021 0.000 0.801 730 E CB -0.057 29.653 29.700 0.017 0.000 0.750 730 E HN 0.229 nan 8.360 nan 0.000 0.452 731 V N 0.832 120.758 119.914 0.021 0.000 2.358 731 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 731 V C 2.124 178.234 176.094 0.027 0.000 1.047 731 V CA 1.906 64.218 62.300 0.020 0.000 1.035 731 V CB -0.696 31.136 31.823 0.016 0.000 0.658 731 V HN 0.322 nan 8.190 nan 0.000 0.452 732 N N 0.171 118.890 118.700 0.032 0.000 2.120 732 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 732 N C 1.660 177.199 175.510 0.048 0.000 1.024 732 N CA 1.508 54.583 53.050 0.041 0.000 0.852 732 N CB -0.189 38.323 38.487 0.042 0.000 1.003 732 N HN 0.463 nan 8.380 nan 0.000 0.424 733 I N 0.225 120.820 120.570 0.042 0.000 2.202 733 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 733 I C 1.424 177.567 176.117 0.043 0.000 1.091 733 I CA 0.940 62.265 61.300 0.042 0.000 1.368 733 I CB -0.235 37.785 38.000 0.033 0.000 1.058 733 I HN 0.267 nan 8.210 nan 0.000 0.410 734 N N 0.311 119.031 118.700 0.034 0.000 2.422 734 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 734 N C 1.594 177.122 175.510 0.029 0.000 1.080 734 N CA 0.583 53.651 53.050 0.030 0.000 0.893 734 N CB 0.382 38.881 38.487 0.021 0.000 0.973 734 N HN 0.448 nan 8.380 nan 0.000 0.456 735 K N 0.847 121.266 120.400 0.033 0.000 2.214 735 K HA 0.123 4.443 4.320 -0.000 0.000 0.210 735 K C 1.091 177.716 176.600 0.041 0.000 1.036 735 K CA 0.245 56.548 56.287 0.027 0.000 0.958 735 K CB 0.214 32.726 32.500 0.021 0.000 0.973 735 K HN -0.154 nan 8.250 nan 0.000 0.466 736 N N 0.903 119.640 118.700 0.062 0.000 2.409 736 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 736 N C 1.648 177.273 175.510 0.193 0.000 1.032 736 N CA 0.766 53.874 53.050 0.097 0.000 0.898 736 N CB 0.202 38.748 38.487 0.097 0.000 0.971 736 N HN 0.244 nan 8.380 nan 0.000 0.441 737 L N -0.950 120.369 121.223 0.160 0.000 2.546 737 L HA 0.142 4.482 4.340 -0.000 0.000 0.182 737 L C 1.994 178.967 176.870 0.172 0.000 1.167 737 L CA 0.273 55.232 54.840 0.199 0.000 0.845 737 L CB -0.596 41.514 42.059 0.085 0.000 1.134 737 L HN -0.171 nan 8.230 nan 0.000 0.500 738 V N 0.676 120.647 119.914 0.094 0.000 2.358 738 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 738 V C 2.577 178.704 176.094 0.054 0.000 1.047 738 V CA 2.038 64.378 62.300 0.068 0.000 1.035 738 V CB -1.281 30.567 31.823 0.042 0.000 0.658 738 V HN 0.589 nan 8.190 nan 0.000 0.452 739 G N -0.508 108.317 108.800 0.041 0.000 2.421 739 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 739 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 739 G C 1.853 176.743 174.900 -0.015 0.000 1.171 739 G CA 1.131 46.237 45.100 0.011 0.000 0.775 739 G HN 0.499 nan 8.290 nan 0.000 0.543 740 S N 0.998 116.683 115.700 -0.026 0.000 2.382 740 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 740 S C 2.754 177.282 174.600 -0.120 0.000 1.027 740 S CA 1.138 59.247 58.200 -0.151 0.000 0.991 740 S CB -0.316 62.682 63.200 -0.337 0.000 0.823 740 S HN 0.588 nan 8.310 nan 0.000 0.469 741 A N 1.771 124.620 122.820 0.048 0.000 1.902 741 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 741 A C 2.062 179.657 177.584 0.018 0.000 1.181 741 A CA 1.403 53.492 52.037 0.087 0.000 0.623 741 A CB -0.494 18.588 19.000 0.138 0.000 0.818 741 A HN 0.365 nan 8.150 nan 0.000 0.443 742 M N -0.377 119.227 119.600 0.007 0.000 2.229 742 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 742 M C 2.238 178.523 176.300 -0.025 0.000 1.063 742 M CA 1.264 56.561 55.300 -0.005 0.000 1.114 742 M CB -1.498 31.101 32.600 -0.003 0.000 1.387 742 M HN 0.470 nan 8.290 nan 0.000 0.420 743 A N -0.579 122.213 122.820 -0.047 0.000 2.208 743 A HA 0.395 4.715 4.320 -0.000 0.000 0.209 743 A C 1.511 179.049 177.584 -0.076 0.000 1.161 743 A CA 0.849 52.848 52.037 -0.064 0.000 0.782 743 A CB -0.777 18.172 19.000 -0.084 0.000 0.816 743 A HN 0.636 nan 8.150 nan 0.000 0.477 744 G N -0.292 108.464 108.800 -0.074 0.000 2.291 744 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.271 744 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.271 744 G C 0.144 174.969 174.900 -0.126 0.000 1.099 744 G CA 0.501 45.557 45.100 -0.073 0.000 0.919 744 G HN 1.015 nan 8.290 nan 0.000 0.496 745 S N -0.434 115.141 115.700 -0.209 0.000 2.525 745 S HA 0.720 5.190 4.470 -0.000 0.000 0.278 745 S C 0.549 174.926 174.600 -0.371 0.000 1.234 745 S CA -0.814 57.180 58.200 -0.344 0.000 1.058 745 S CB 0.372 63.246 63.200 -0.542 0.000 0.983 745 S HN 0.394 nan 8.310 nan 0.000 0.495 746 I N 4.494 124.853 120.570 -0.353 0.000 2.359 746 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 746 I C 1.273 177.004 176.117 -0.644 0.000 1.018 746 I CA 0.145 61.213 61.300 -0.387 0.000 1.173 746 I CB 0.168 38.039 38.000 -0.214 0.000 1.326 746 I HN 1.036 nan 8.210 nan 0.000 0.462 747 G N 4.803 112.962 108.800 -1.070 0.000 2.175 747 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 747 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 747 G C 0.791 175.239 174.900 -0.753 0.000 0.982 747 G CA -0.017 44.182 45.100 -1.502 0.000 0.641 747 G HN 0.873 nan 8.290 nan 0.000 0.527 748 G N -0.130 108.238 108.800 -0.719 0.000 4.294 748 G HA2 0.482 4.442 3.960 -0.000 0.000 0.301 748 G HA3 0.482 4.442 3.960 -0.000 0.000 0.301 748 G C 0.088 174.696 174.900 -0.486 0.000 1.321 748 G CA -0.468 44.347 45.100 -0.476 0.000 1.190 748 G HN 0.403 nan 8.290 nan 0.000 0.600 749 Y N 1.588 121.797 120.300 -0.152 0.000 2.903 749 Y HA 0.248 4.798 4.550 -0.000 0.000 0.387 749 Y C 0.693 176.588 175.900 -0.009 0.000 1.189 749 Y CA -0.849 57.216 58.100 -0.058 0.000 1.856 749 Y CB -0.347 38.104 38.460 -0.015 0.000 1.917 749 Y HN 0.568 nan 8.280 nan 0.000 0.448 750 N N -1.981 116.747 118.700 0.045 0.000 2.825 750 N HA 0.641 5.381 4.740 -0.000 0.000 0.253 750 N C 0.075 175.603 175.510 0.029 0.000 1.426 750 N CA -0.522 52.556 53.050 0.047 0.000 0.851 750 N CB 0.778 39.284 38.487 0.031 0.000 1.470 750 N HN -0.040 nan 8.380 nan 0.000 0.517 751 A N -0.092 122.766 122.820 0.063 0.000 1.850 751 A HA 0.055 4.374 4.320 -0.000 0.000 0.212 751 A C 0.815 178.495 177.584 0.160 0.000 1.208 751 A CA 1.838 53.938 52.037 0.105 0.000 0.609 751 A CB -1.007 18.088 19.000 0.158 0.000 0.860 751 A HN 1.037 nan 8.150 nan 0.000 0.448 752 H N -4.860 114.196 119.070 -0.024 0.000 3.407 752 H HA 0.641 5.197 4.556 -0.000 0.000 0.222 752 H C 0.636 175.944 175.328 -0.033 0.000 1.357 752 H CA 0.236 56.265 56.048 -0.032 0.000 1.145 752 H CB -0.301 29.445 29.762 -0.027 0.000 2.622 752 H HN 0.247 nan 8.280 nan 0.000 0.556 753 A N 1.168 123.855 122.820 -0.222 0.000 1.986 753 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 753 A C 2.554 180.022 177.584 -0.194 0.000 1.171 753 A CA 2.002 53.903 52.037 -0.228 0.000 0.640 753 A CB -0.950 17.980 19.000 -0.116 0.000 0.811 753 A HN 0.796 nan 8.150 nan 0.000 0.451 754 A N 0.012 122.753 122.820 -0.132 0.000 1.972 754 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 754 A C 1.942 179.465 177.584 -0.102 0.000 1.169 754 A CA 1.771 53.738 52.037 -0.117 0.000 0.635 754 A CB -0.595 18.360 19.000 -0.076 0.000 0.810 754 A HN 0.553 nan 8.150 nan 0.000 0.446 755 N N -0.094 118.570 118.700 -0.059 0.000 2.084 755 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 755 N C 1.482 176.966 175.510 -0.044 0.000 1.030 755 N CA 1.606 54.659 53.050 0.006 0.000 0.849 755 N CB -0.397 38.213 38.487 0.205 0.000 1.012 755 N HN 0.439 nan 8.380 nan 0.000 0.423 756 I N 0.267 120.764 120.570 -0.122 0.000 2.233 756 I HA -0.139 4.030 4.170 -0.000 0.000 0.243 756 I C 2.229 178.286 176.117 -0.100 0.000 1.093 756 I CA 0.498 61.739 61.300 -0.099 0.000 1.380 756 I CB -0.521 37.395 38.000 -0.140 0.000 1.067 756 I HN -0.132 nan 8.210 nan 0.000 0.413 757 V N 0.217 120.026 119.914 -0.176 0.000 2.287 757 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 757 V C 2.457 178.344 176.094 -0.345 0.000 1.053 757 V CA 2.542 64.650 62.300 -0.319 0.000 1.027 757 V CB -1.117 30.439 31.823 -0.445 0.000 0.646 757 V HN 0.467 nan 8.190 nan 0.000 0.447 758 T N 0.063 114.488 114.554 -0.215 0.000 2.777 758 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 758 T C 2.037 176.742 174.700 0.008 0.000 1.040 758 T CA 1.493 63.531 62.100 -0.103 0.000 1.141 758 T CB -0.377 68.452 68.868 -0.066 0.000 0.868 758 T HN 0.574 nan 8.240 nan 0.000 0.444 759 A N 1.090 123.914 122.820 0.006 0.000 1.898 759 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 759 A C 2.254 179.880 177.584 0.069 0.000 1.181 759 A CA 1.150 53.209 52.037 0.037 0.000 0.620 759 A CB -0.707 18.310 19.000 0.028 0.000 0.819 759 A HN 0.516 nan 8.150 nan 0.000 0.442 760 I N -2.036 118.586 120.570 0.087 0.000 2.315 760 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 760 I C 2.330 178.572 176.117 0.209 0.000 1.117 760 I CA 1.044 62.422 61.300 0.129 0.000 1.404 760 I CB -0.350 37.730 38.000 0.132 0.000 1.071 760 I HN 0.316 nan 8.210 nan 0.000 0.419 761 Y N 0.832 121.126 120.300 -0.009 0.000 2.145 761 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 761 Y C 2.416 178.317 175.900 0.002 0.000 1.145 761 Y CA 1.153 59.249 58.100 -0.006 0.000 1.148 761 Y CB -0.625 37.833 38.460 -0.004 0.000 0.981 761 Y HN 0.076 nan 8.280 nan 0.000 0.507 762 I N -0.766 119.905 120.570 0.168 0.000 2.252 762 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 762 I C 2.519 178.674 176.117 0.063 0.000 1.102 762 I CA 1.191 62.547 61.300 0.095 0.000 1.385 762 I CB -0.597 37.449 38.000 0.077 0.000 1.064 762 I HN 0.114 nan 8.210 nan 0.000 0.414 763 A N -0.602 122.256 122.820 0.062 0.000 1.972 763 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 763 A C 1.995 179.593 177.584 0.024 0.000 1.169 763 A CA 1.476 53.538 52.037 0.042 0.000 0.635 763 A CB -0.794 18.231 19.000 0.043 0.000 0.810 763 A HN 0.580 nan 8.150 nan 0.000 0.446 764 C N -1.030 118.278 119.300 0.015 0.000 2.881 764 C HA 0.527 4.986 4.460 -0.000 0.000 0.290 764 C C 1.676 176.637 174.990 -0.047 0.000 1.362 764 C CA -0.224 58.782 59.018 -0.020 0.000 1.757 764 C CB -1.025 26.692 27.740 -0.038 0.000 2.265 764 C HN 1.055 nan 8.230 nan 0.000 0.600 765 G N 1.541 110.326 108.800 -0.025 0.000 2.198 765 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 765 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 765 G C 0.002 174.862 174.900 -0.067 0.000 1.025 765 G CA 0.111 45.194 45.100 -0.029 0.000 0.769 765 G HN 0.526 nan 8.290 nan 0.000 0.507 766 Q N 0.045 119.777 119.800 -0.114 0.000 2.318 766 Q HA 0.348 4.688 4.340 -0.000 0.000 0.222 766 Q C -0.029 175.937 176.000 -0.057 0.000 1.003 766 Q CA -0.593 55.083 55.803 -0.211 0.000 0.936 766 Q CB 0.608 28.964 28.738 -0.637 0.000 1.204 766 Q HN 0.315 nan 8.270 nan 0.000 0.524 767 D N 0.243 120.621 120.400 -0.035 0.000 2.374 767 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 767 D C 0.314 176.724 176.300 0.183 0.000 1.229 767 D CA -0.056 53.981 54.000 0.062 0.000 0.895 767 D CB 0.809 41.638 40.800 0.047 0.000 1.046 767 D HN 0.530 nan 8.370 nan 0.000 0.498 768 A N 3.747 126.667 122.820 0.167 0.000 2.067 768 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 768 A C 2.059 179.711 177.584 0.113 0.000 1.158 768 A CA 1.392 53.539 52.037 0.184 0.000 0.661 768 A CB -0.157 18.913 19.000 0.117 0.000 0.801 768 A HN 0.602 nan 8.150 nan 0.000 0.452 769 A N -0.599 122.275 122.820 0.090 0.000 2.015 769 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 769 A C 1.903 179.525 177.584 0.065 0.000 1.163 769 A CA 1.315 53.388 52.037 0.060 0.000 0.646 769 A CB -0.428 18.603 19.000 0.051 0.000 0.806 769 A HN 0.639 nan 8.150 nan 0.000 0.448 770 Q N 0.298 120.164 119.800 0.110 0.000 2.515 770 Q HA -0.102 4.238 4.340 -0.000 0.000 0.212 770 Q C 1.405 177.452 176.000 0.078 0.000 0.970 770 Q CA 0.544 56.419 55.803 0.121 0.000 0.941 770 Q CB -0.181 28.665 28.738 0.179 0.000 0.998 770 Q HN 0.900 nan 8.270 nan 0.000 0.518 771 N N -0.131 118.569 118.700 -0.001 0.000 2.381 771 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 771 N C 1.431 176.897 175.510 -0.074 0.000 1.025 771 N CA 0.855 53.827 53.050 -0.131 0.000 0.888 771 N CB -0.341 38.046 38.487 -0.166 0.000 0.965 771 N HN 0.047 nan 8.380 nan 0.000 0.438 772 V N 0.951 120.850 119.914 -0.026 0.000 2.252 772 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 772 V C 2.628 178.714 176.094 -0.013 0.000 1.056 772 V CA 2.346 64.634 62.300 -0.020 0.000 1.022 772 V CB -1.210 30.612 31.823 -0.002 0.000 0.641 772 V HN 0.608 nan 8.190 nan 0.000 0.445 773 G N -1.812 106.996 108.800 0.012 0.000 2.545 773 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.212 773 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.212 773 G C 1.716 176.643 174.900 0.044 0.000 1.144 773 G CA 0.742 45.864 45.100 0.037 0.000 0.813 773 G HN 0.488 nan 8.290 nan 0.000 0.531 774 S N 1.191 116.904 115.700 0.021 0.000 2.447 774 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 774 S C 2.489 177.064 174.600 -0.042 0.000 1.006 774 S CA 1.076 59.282 58.200 0.010 0.000 0.957 774 S CB -0.042 63.157 63.200 -0.001 0.000 0.773 774 S HN 0.308 nan 8.310 nan 0.000 0.507 775 S N 1.867 117.524 115.700 -0.072 0.000 2.522 775 S HA 0.084 4.554 4.470 -0.000 0.000 0.227 775 S C 0.504 175.099 174.600 -0.008 0.000 0.986 775 S CA -0.052 58.103 58.200 -0.075 0.000 0.929 775 S CB -0.280 62.861 63.200 -0.097 0.000 0.769 775 S HN 0.446 nan 8.310 nan 0.000 0.529 776 N N 1.767 120.498 118.700 0.052 0.000 2.301 776 N HA 0.036 4.776 4.740 -0.000 0.000 0.267 776 N C -0.585 175.080 175.510 0.258 0.000 1.304 776 N CA 0.430 53.575 53.050 0.157 0.000 0.851 776 N CB 0.141 38.823 38.487 0.324 0.000 1.070 776 N HN 0.278 nan 8.380 nan 0.000 0.483 777 C N 4.007 123.465 119.300 0.262 0.000 3.006 777 C HA 0.571 5.031 4.460 -0.000 0.000 0.359 777 C C -0.754 174.429 174.990 0.323 0.000 1.103 777 C CA -1.005 58.173 59.018 0.267 0.000 1.286 777 C CB 0.456 28.257 27.740 0.102 0.000 1.694 777 C HN 0.750 nan 8.230 nan 0.000 0.511 778 I N 4.926 125.723 120.570 0.379 0.000 2.406 778 I HA 0.563 4.733 4.170 -0.000 0.000 0.290 778 I C -0.196 176.021 176.117 0.168 0.000 0.999 778 I CA 0.355 61.849 61.300 0.323 0.000 1.124 778 I CB 1.812 40.040 38.000 0.380 0.000 1.289 778 I HN 0.754 nan 8.210 nan 0.000 0.441 779 T N 8.242 122.875 114.554 0.133 0.000 2.758 779 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 779 T C -0.370 174.369 174.700 0.066 0.000 0.981 779 T CA -0.375 61.768 62.100 0.073 0.000 0.965 779 T CB 0.784 69.686 68.868 0.057 0.000 0.927 779 T HN 0.349 nan 8.240 nan 0.000 0.448 780 L N 3.782 125.032 121.223 0.044 0.000 2.346 780 L HA 0.705 5.045 4.340 -0.000 0.000 0.274 780 L C -0.329 176.568 176.870 0.045 0.000 1.007 780 L CA -0.872 54.003 54.840 0.058 0.000 0.818 780 L CB 1.894 44.004 42.059 0.085 0.000 1.284 780 L HN 0.428 nan 8.230 nan 0.000 0.424 781 M N 2.181 121.823 119.600 0.071 0.000 2.386 781 M HA 0.483 4.963 4.480 -0.000 0.000 0.293 781 M C -1.204 175.171 176.300 0.124 0.000 1.120 781 M CA -0.443 54.905 55.300 0.080 0.000 0.909 781 M CB 3.092 35.718 32.600 0.044 0.000 1.661 781 M HN 0.539 nan 8.290 nan 0.000 0.452 782 E N 0.816 121.126 120.200 0.183 0.000 2.393 782 E HA 0.721 5.071 4.350 -0.000 0.000 0.273 782 E C -1.129 175.544 176.600 0.122 0.000 0.918 782 E CA -0.916 55.571 56.400 0.145 0.000 0.773 782 E CB 2.585 32.377 29.700 0.153 0.000 1.275 782 E HN 0.758 nan 8.360 nan 0.000 0.451 783 A N 1.176 124.038 122.820 0.071 0.000 2.407 783 A HA 0.518 4.838 4.320 -0.000 0.000 0.248 783 A C -0.150 177.463 177.584 0.048 0.000 1.082 783 A CA 0.150 52.220 52.037 0.054 0.000 0.785 783 A CB 0.939 19.958 19.000 0.032 0.000 1.020 783 A HN 0.324 nan 8.150 nan 0.000 0.489 784 S N -0.562 115.167 115.700 0.049 0.000 2.625 784 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 784 S C -0.095 174.521 174.600 0.027 0.000 1.161 784 S CA 0.731 58.952 58.200 0.035 0.000 0.820 784 S CB 1.190 64.439 63.200 0.081 0.000 1.137 784 S HN 2.779 nan 8.310 nan 0.000 0.470 785 G N 2.439 111.248 108.800 0.015 0.000 2.760 785 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.246 785 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.246 785 G C -2.122 172.782 174.900 0.006 0.000 1.359 785 G CA -0.088 45.020 45.100 0.013 0.000 0.861 785 G HN 0.596 nan 8.290 nan 0.000 0.541 786 P HA 0.067 nan 4.420 nan 0.000 0.222 786 P C 1.373 178.676 177.300 0.004 0.000 1.153 786 P CA 2.017 65.119 63.100 0.003 0.000 0.798 786 P CB 0.025 31.728 31.700 0.004 0.000 0.796 787 T N -1.252 113.306 114.554 0.007 0.000 3.107 787 T HA 0.074 4.424 4.350 -0.000 0.000 0.249 787 T C 0.612 175.317 174.700 0.009 0.000 1.096 787 T CA 0.029 62.134 62.100 0.008 0.000 1.012 787 T CB -0.797 68.076 68.868 0.009 0.000 0.977 787 T HN 0.027 nan 8.240 nan 0.000 0.527 788 N N 1.086 119.792 118.700 0.011 0.000 2.741 788 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 788 N C 0.491 176.012 175.510 0.019 0.000 1.115 788 N CA 0.795 53.853 53.050 0.013 0.000 0.724 788 N CB -1.074 37.419 38.487 0.009 0.000 1.090 788 N HN 0.611 nan 8.380 nan 0.000 0.558 789 E N -1.087 119.125 120.200 0.021 0.000 2.490 789 E HA 0.065 4.415 4.350 -0.000 0.000 0.209 789 E C -0.586 176.031 176.600 0.028 0.000 0.971 789 E CA -0.218 56.195 56.400 0.022 0.000 0.988 789 E CB 0.356 30.066 29.700 0.017 0.000 1.029 789 E HN 0.366 nan 8.360 nan 0.000 0.496 790 D N 0.821 121.242 120.400 0.034 0.000 2.313 790 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 790 D C -0.423 175.913 176.300 0.061 0.000 1.094 790 D CA -0.241 53.785 54.000 0.044 0.000 0.925 790 D CB 1.611 42.439 40.800 0.047 0.000 1.188 790 D HN -0.030 nan 8.370 nan 0.000 0.430 791 L N 2.839 124.099 121.223 0.062 0.000 2.277 791 L HA 0.219 4.559 4.340 -0.000 0.000 0.284 791 L C -1.195 175.732 176.870 0.096 0.000 1.028 791 L CA -0.777 54.105 54.840 0.070 0.000 0.835 791 L CB 0.408 42.489 42.059 0.038 0.000 1.215 791 L HN 0.233 nan 8.230 nan 0.000 0.425 792 Y N 5.887 126.195 120.300 0.012 0.000 2.377 792 Y HA 0.504 5.054 4.550 -0.000 0.000 0.330 792 Y C -0.560 175.349 175.900 0.015 0.000 1.108 792 Y CA -0.108 57.999 58.100 0.013 0.000 1.308 792 Y CB 0.787 39.253 38.460 0.010 0.000 1.216 792 Y HN 0.657 nan 8.280 nan 0.000 0.518 793 I N 5.955 126.128 120.570 -0.662 0.000 2.647 793 I HA 0.582 4.752 4.170 -0.000 0.000 0.295 793 I C -1.397 174.318 176.117 -0.670 0.000 1.078 793 I CA -0.382 60.625 61.300 -0.489 0.000 1.048 793 I CB 1.683 39.557 38.000 -0.209 0.000 1.239 793 I HN 0.751 nan 8.210 nan 0.000 0.421 794 S N 5.743 121.216 115.700 -0.377 0.000 2.549 794 S HA 0.703 5.173 4.470 -0.000 0.000 0.280 794 S C -1.284 173.270 174.600 -0.077 0.000 1.109 794 S CA -0.663 57.408 58.200 -0.215 0.000 0.905 794 S CB 1.530 64.667 63.200 -0.104 0.000 1.081 794 S HN 0.694 nan 8.310 nan 0.000 0.477 795 C N 2.091 121.364 119.300 -0.045 0.000 2.441 795 C HA 0.840 5.300 4.460 -0.000 0.000 0.318 795 C C -0.158 174.838 174.990 0.010 0.000 1.222 795 C CA -0.344 58.672 59.018 -0.003 0.000 1.474 795 C CB 1.269 29.001 27.740 -0.013 0.000 2.125 795 C HN 0.970 nan 8.230 nan 0.000 0.479 796 T N 4.669 119.246 114.554 0.038 0.000 2.815 796 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 796 T C -0.464 174.264 174.700 0.046 0.000 1.000 796 T CA -0.190 61.921 62.100 0.017 0.000 0.958 796 T CB 0.706 69.567 68.868 -0.012 0.000 0.944 796 T HN 0.559 nan 8.240 nan 0.000 0.442 797 M N 5.354 124.967 119.600 0.022 0.000 2.006 797 M HA 0.276 4.756 4.480 -0.000 0.000 0.314 797 M C -1.873 174.434 176.300 0.011 0.000 0.926 797 M CA -2.142 53.192 55.300 0.056 0.000 0.906 797 M CB 2.459 35.087 32.600 0.046 0.000 1.422 797 M HN 0.246 nan 8.290 nan 0.000 0.397 798 P HA 0.000 nan 4.420 nan 0.000 0.241 798 P C 0.201 177.496 177.300 -0.008 0.000 1.191 798 P CA 0.718 63.770 63.100 -0.081 0.000 0.771 798 P CB 0.237 31.792 31.700 -0.242 0.000 0.929 799 S N -1.208 114.522 115.700 0.050 0.000 2.694 799 S HA 0.327 4.797 4.470 -0.000 0.000 0.232 799 S C -0.085 174.560 174.600 0.075 0.000 1.017 799 S CA -0.644 57.594 58.200 0.063 0.000 1.139 799 S CB -1.228 62.026 63.200 0.090 0.000 1.247 799 S HN -0.100 nan 8.310 nan 0.000 0.452 800 I N 2.483 123.095 120.570 0.070 0.000 2.494 800 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 800 I C 0.128 176.312 176.117 0.112 0.000 1.106 800 I CA 0.223 61.587 61.300 0.106 0.000 1.369 800 I CB 0.347 38.402 38.000 0.092 0.000 1.410 800 I HN 0.398 nan 8.210 nan 0.000 0.523 801 E N 7.540 127.836 120.200 0.160 0.000 2.081 801 E HA 0.653 5.003 4.350 -0.000 0.000 0.281 801 E C -0.655 175.981 176.600 0.060 0.000 0.986 801 E CA -0.227 56.238 56.400 0.108 0.000 0.796 801 E CB 1.801 31.570 29.700 0.115 0.000 1.085 801 E HN 0.463 nan 8.360 nan 0.000 0.398 802 I N 1.612 122.162 120.570 -0.034 0.000 2.908 802 I HA 0.650 4.820 4.170 -0.000 0.000 0.300 802 I C -1.079 174.964 176.117 -0.123 0.000 1.385 802 I CA -0.398 60.813 61.300 -0.149 0.000 1.004 802 I CB 2.093 40.024 38.000 -0.114 0.000 1.309 802 I HN 0.599 nan 8.210 nan 0.000 0.449 803 G N 1.120 109.825 108.800 -0.159 0.000 2.673 803 G HA2 0.452 4.412 3.960 -0.000 0.000 0.292 803 G HA3 0.452 4.412 3.960 -0.000 0.000 0.292 803 G C -0.360 174.466 174.900 -0.123 0.000 1.450 803 G CA 0.245 45.271 45.100 -0.123 0.000 0.837 803 G HN 0.621 nan 8.290 nan 0.000 0.505 804 T N -2.691 111.802 114.554 -0.102 0.000 3.040 804 T HA 0.461 4.811 4.350 -0.000 0.000 0.266 804 T C 0.209 174.866 174.700 -0.072 0.000 1.005 804 T CA 0.072 62.121 62.100 -0.084 0.000 0.906 804 T CB 0.364 69.189 68.868 -0.071 0.000 1.082 804 T HN 0.541 nan 8.240 nan 0.000 0.531 805 V N 0.837 120.704 119.914 -0.080 0.000 2.823 805 V HA 0.831 4.951 4.120 -0.000 0.000 0.312 805 V C 0.715 176.775 176.094 -0.057 0.000 1.072 805 V CA 0.012 62.273 62.300 -0.065 0.000 0.937 805 V CB 0.970 32.748 31.823 -0.075 0.000 1.013 805 V HN 0.870 nan 8.190 nan 0.000 0.430 806 G N 2.086 110.863 108.800 -0.037 0.000 2.758 806 G HA2 0.425 4.385 3.960 -0.000 0.000 0.686 806 G HA3 0.425 4.385 3.960 -0.000 0.000 0.686 806 G C 0.506 175.392 174.900 -0.024 0.000 1.389 806 G CA -0.176 44.909 45.100 -0.026 0.000 0.845 806 G HN 2.395 nan 8.290 nan 0.000 0.572 807 G N -0.294 108.499 108.800 -0.011 0.000 2.574 807 G HA2 0.175 4.135 3.960 -0.000 0.000 0.286 807 G HA3 0.175 4.135 3.960 -0.000 0.000 0.286 807 G C 1.911 176.812 174.900 0.002 0.000 1.212 807 G CA 1.901 46.999 45.100 -0.004 0.000 0.979 807 G HN 2.518 nan 8.290 nan 0.000 0.557 808 G N -0.517 108.282 108.800 -0.001 0.000 2.598 808 G HA2 0.220 4.180 3.960 -0.000 0.000 0.215 808 G HA3 0.220 4.180 3.960 -0.000 0.000 0.215 808 G C 1.807 176.704 174.900 -0.005 0.000 1.131 808 G CA 2.184 47.289 45.100 0.009 0.000 0.785 808 G HN 1.929 nan 8.290 nan 0.000 0.539 809 T N -2.160 112.380 114.554 -0.023 0.000 3.160 809 T HA 0.031 4.381 4.350 -0.000 0.000 0.257 809 T C 1.801 176.488 174.700 -0.022 0.000 1.147 809 T CA 0.614 62.695 62.100 -0.030 0.000 1.064 809 T CB -0.170 68.668 68.868 -0.049 0.000 0.949 809 T HN 0.128 nan 8.240 nan 0.000 0.526 810 N N 0.698 119.390 118.700 -0.012 0.000 2.446 810 N HA 0.194 4.934 4.740 -0.000 0.000 0.179 810 N C 0.363 175.866 175.510 -0.012 0.000 1.054 810 N CA 0.140 53.184 53.050 -0.009 0.000 0.905 810 N CB -0.020 38.467 38.487 -0.000 0.000 0.973 810 N HN 0.507 nan 8.380 nan 0.000 0.448 811 L N 1.137 122.356 121.223 -0.006 0.000 2.395 811 L HA 0.180 4.520 4.340 -0.000 0.000 0.269 811 L C 1.842 178.693 176.870 -0.032 0.000 1.133 811 L CA -0.355 54.476 54.840 -0.015 0.000 0.812 811 L CB 1.059 43.133 42.059 0.025 0.000 1.125 811 L HN -0.076 nan 8.230 nan 0.000 0.452 812 L N 2.040 123.225 121.223 -0.064 0.000 2.072 812 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 812 L C -0.389 176.454 176.870 -0.045 0.000 1.079 812 L CA 1.105 55.907 54.840 -0.062 0.000 0.752 812 L CB -1.431 40.573 42.059 -0.092 0.000 0.906 812 L HN 0.578 nan 8.230 nan 0.000 0.436 813 P HA -0.167 nan 4.420 nan 0.000 0.217 813 P C 1.406 178.702 177.300 -0.006 0.000 1.150 813 P CA 1.152 64.240 63.100 -0.020 0.000 0.832 813 P CB 0.089 31.788 31.700 -0.003 0.000 0.787 814 Q N -0.666 119.133 119.800 -0.001 0.000 2.172 814 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 814 Q C 2.281 178.275 176.000 -0.010 0.000 0.964 814 Q CA 1.316 57.118 55.803 -0.001 0.000 0.855 814 Q CB -0.674 28.065 28.738 0.001 0.000 0.918 814 Q HN 0.374 nan 8.270 nan 0.000 0.444 815 Q N -0.697 119.093 119.800 -0.015 0.000 2.224 815 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 815 Q C 1.891 177.884 176.000 -0.011 0.000 0.970 815 Q CA 0.990 56.783 55.803 -0.017 0.000 0.865 815 Q CB -0.076 28.650 28.738 -0.021 0.000 0.922 815 Q HN 0.422 nan 8.270 nan 0.000 0.445 816 A N -0.037 122.777 122.820 -0.010 0.000 1.898 816 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 816 A C 2.216 179.802 177.584 0.004 0.000 1.181 816 A CA 1.095 53.129 52.037 -0.004 0.000 0.620 816 A CB -0.740 18.256 19.000 -0.007 0.000 0.819 816 A HN 0.465 nan 8.150 nan 0.000 0.442 817 C N -0.851 118.452 119.300 0.005 0.000 2.457 817 C HA 0.044 4.504 4.460 -0.000 0.000 0.278 817 C C 2.601 177.598 174.990 0.012 0.000 1.309 817 C CA 0.799 59.825 59.018 0.012 0.000 1.735 817 C CB -1.420 26.328 27.740 0.013 0.000 1.992 817 C HN 0.620 nan 8.230 nan 0.000 0.493 818 L N 0.135 121.358 121.223 0.001 0.000 2.141 818 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 818 L C 2.720 179.598 176.870 0.013 0.000 1.094 818 L CA 1.408 56.246 54.840 -0.003 0.000 0.763 818 L CB -0.652 41.396 42.059 -0.018 0.000 0.908 818 L HN 0.440 nan 8.230 nan 0.000 0.437 819 Q N -0.671 119.137 119.800 0.013 0.000 2.167 819 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 819 Q C 2.355 178.376 176.000 0.036 0.000 0.970 819 Q CA 1.204 57.019 55.803 0.020 0.000 0.855 819 Q CB -0.030 28.713 28.738 0.010 0.000 0.911 819 Q HN 0.528 nan 8.270 nan 0.000 0.438 820 M N 0.016 119.640 119.600 0.039 0.000 2.108 820 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 820 M C 1.714 178.073 176.300 0.099 0.000 1.066 820 M CA 1.474 56.807 55.300 0.055 0.000 1.107 820 M CB -0.134 32.497 32.600 0.052 0.000 1.356 820 M HN 0.218 nan 8.290 nan 0.000 0.406 821 L N -0.974 120.315 121.223 0.111 0.000 2.558 821 L HA 0.168 4.508 4.340 -0.000 0.000 0.225 821 L C 1.234 178.236 176.870 0.221 0.000 1.128 821 L CA 0.181 55.140 54.840 0.199 0.000 0.868 821 L CB -0.377 41.727 42.059 0.075 0.000 1.006 821 L HN 0.606 nan 8.230 nan 0.000 0.454 822 G N 0.813 109.687 108.800 0.124 0.000 2.160 822 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 822 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 822 G C 0.563 175.508 174.900 0.076 0.000 1.022 822 G CA 0.386 45.546 45.100 0.100 0.000 0.741 822 G HN 0.364 nan 8.290 nan 0.000 0.508 823 V N -3.462 116.479 119.914 0.045 0.000 3.252 823 V HA 0.479 4.599 4.120 -0.000 0.000 0.320 823 V C 0.690 176.779 176.094 -0.008 0.000 1.459 823 V CA 0.366 62.673 62.300 0.012 0.000 1.095 823 V CB 0.892 32.706 31.823 -0.015 0.000 0.997 823 V HN 0.390 nan 8.190 nan 0.000 0.469 824 Q N 2.147 121.946 119.800 -0.002 0.000 2.289 824 Q HA 0.464 4.804 4.340 -0.000 0.000 0.273 824 Q C 0.725 176.715 176.000 -0.016 0.000 1.029 824 Q CA 1.892 57.688 55.803 -0.012 0.000 0.896 824 Q CB 0.802 29.536 28.738 -0.006 0.000 1.182 824 Q HN 1.149 nan 8.270 nan 0.000 0.385 825 G N 2.729 111.512 108.800 -0.027 0.000 2.681 825 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 825 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 825 G C -0.895 173.983 174.900 -0.037 0.000 1.353 825 G CA -0.350 44.733 45.100 -0.029 0.000 0.872 825 G HN 0.990 nan 8.290 nan 0.000 0.557 826 A N -1.124 121.676 122.820 -0.034 0.000 2.301 826 A HA 0.572 4.892 4.320 -0.000 0.000 0.298 826 A C 0.683 178.259 177.584 -0.014 0.000 1.185 826 A CA 0.622 52.632 52.037 -0.045 0.000 0.830 826 A CB 0.811 19.784 19.000 -0.044 0.000 1.112 826 A HN 2.267 nan 8.150 nan 0.000 0.508 827 C N 3.729 123.020 119.300 -0.015 0.000 2.555 827 C HA 0.322 4.782 4.460 -0.000 0.000 0.385 827 C C 1.436 176.446 174.990 0.034 0.000 1.296 827 C CA -0.442 58.581 59.018 0.009 0.000 1.757 827 C CB -1.344 26.400 27.740 0.007 0.000 2.445 827 C HN 1.004 nan 8.230 nan 0.000 0.571 828 K N 2.345 122.771 120.400 0.042 0.000 2.062 828 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 828 K C 1.448 178.085 176.600 0.061 0.000 1.051 828 K CA 1.576 57.900 56.287 0.062 0.000 0.941 828 K CB 0.031 32.560 32.500 0.048 0.000 0.719 828 K HN 0.653 nan 8.250 nan 0.000 0.440 829 D N 0.146 120.572 120.400 0.044 0.000 2.348 829 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 829 D C -0.113 176.213 176.300 0.044 0.000 0.970 829 D CA 0.851 54.874 54.000 0.040 0.000 0.889 829 D CB 0.022 40.839 40.800 0.030 0.000 0.912 829 D HN 0.069 nan 8.370 nan 0.000 0.524 830 N N 0.079 118.808 118.700 0.048 0.000 2.827 830 N HA 0.135 4.875 4.740 -0.000 0.000 0.240 830 N C -2.998 172.542 175.510 0.050 0.000 1.352 830 N CA -1.339 51.740 53.050 0.049 0.000 0.760 830 N CB 1.144 39.652 38.487 0.035 0.000 1.426 830 N HN -0.314 nan 8.380 nan 0.000 0.561 831 P HA 0.211 nan 4.420 nan 0.000 0.258 831 P C 0.807 178.110 177.300 0.004 0.000 1.187 831 P CA 1.001 64.140 63.100 0.066 0.000 0.767 831 P CB 0.415 32.260 31.700 0.241 0.000 0.770 832 G N 3.165 111.931 108.800 -0.057 0.000 2.184 832 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 832 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 832 G C 1.053 175.933 174.900 -0.033 0.000 0.995 832 G CA 0.311 45.376 45.100 -0.060 0.000 0.651 832 G HN 0.508 nan 8.290 nan 0.000 0.511 833 E N 1.184 121.374 120.200 -0.016 0.000 2.152 833 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 833 E C 2.186 178.780 176.600 -0.011 0.000 0.983 833 E CA 1.819 58.217 56.400 -0.003 0.000 0.818 833 E CB -0.273 29.434 29.700 0.012 0.000 0.758 833 E HN 0.450 nan 8.360 nan 0.000 0.467 834 N N 0.219 118.907 118.700 -0.021 0.000 2.142 834 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 834 N C 1.532 177.015 175.510 -0.046 0.000 1.023 834 N CA 1.632 54.667 53.050 -0.026 0.000 0.852 834 N CB -0.612 37.858 38.487 -0.029 0.000 0.998 834 N HN 0.289 nan 8.380 nan 0.000 0.424 835 A N 1.076 123.861 122.820 -0.059 0.000 1.930 835 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 835 A C 2.222 179.773 177.584 -0.055 0.000 1.175 835 A CA 1.000 52.996 52.037 -0.068 0.000 0.627 835 A CB -0.320 18.633 19.000 -0.078 0.000 0.815 835 A HN 0.190 nan 8.150 nan 0.000 0.443 836 R N -1.144 119.331 120.500 -0.041 0.000 2.092 836 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 836 R C 2.474 178.750 176.300 -0.041 0.000 1.119 836 R CA 1.601 57.683 56.100 -0.031 0.000 0.970 836 R CB -0.204 30.086 30.300 -0.016 0.000 0.864 836 R HN 0.625 nan 8.270 nan 0.000 0.440 837 Q N 0.915 120.689 119.800 -0.044 0.000 2.079 837 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 837 Q C 1.836 177.750 176.000 -0.142 0.000 0.974 837 Q CA 1.339 57.100 55.803 -0.069 0.000 0.840 837 Q CB -0.236 28.485 28.738 -0.028 0.000 0.898 837 Q HN 0.221 nan 8.270 nan 0.000 0.430 838 L N 0.003 121.156 121.223 -0.116 0.000 2.141 838 L HA 0.082 4.422 4.340 -0.000 0.000 0.209 838 L C 2.005 178.818 176.870 -0.096 0.000 1.094 838 L CA 1.955 56.718 54.840 -0.128 0.000 0.763 838 L CB -0.986 41.013 42.059 -0.099 0.000 0.908 838 L HN 0.257 nan 8.230 nan 0.000 0.437 839 A N -0.469 122.313 122.820 -0.064 0.000 1.898 839 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 839 A C 2.423 179.980 177.584 -0.045 0.000 1.181 839 A CA 1.569 53.590 52.037 -0.028 0.000 0.620 839 A CB -0.467 18.524 19.000 -0.015 0.000 0.819 839 A HN 0.468 nan 8.150 nan 0.000 0.442 840 R N -0.704 119.751 120.500 -0.074 0.000 2.092 840 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 840 R C 1.910 178.134 176.300 -0.127 0.000 1.119 840 R CA 1.459 57.511 56.100 -0.080 0.000 0.970 840 R CB -0.430 29.828 30.300 -0.069 0.000 0.864 840 R HN 0.565 nan 8.270 nan 0.000 0.440 841 I N 0.044 120.482 120.570 -0.220 0.000 2.315 841 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 841 I C 2.172 178.209 176.117 -0.134 0.000 1.117 841 I CA 0.944 62.074 61.300 -0.284 0.000 1.404 841 I CB -0.118 37.605 38.000 -0.461 0.000 1.071 841 I HN -0.043 nan 8.210 nan 0.000 0.419 842 V N -0.120 119.747 119.914 -0.078 0.000 2.295 842 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 842 V C 2.551 178.626 176.094 -0.033 0.000 1.049 842 V CA 1.985 64.273 62.300 -0.021 0.000 1.024 842 V CB -0.496 31.359 31.823 0.054 0.000 0.648 842 V HN 0.641 nan 8.190 nan 0.000 0.447 843 C N 0.780 120.060 119.300 -0.033 0.000 2.425 843 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 843 C C 2.921 177.889 174.990 -0.036 0.000 1.280 843 C CA 0.900 59.900 59.018 -0.030 0.000 1.744 843 C CB -1.520 26.208 27.740 -0.021 0.000 1.989 843 C HN 0.652 nan 8.230 nan 0.000 0.491 844 G N -0.660 108.115 108.800 -0.041 0.000 2.408 844 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 844 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 844 G C 1.767 176.653 174.900 -0.024 0.000 1.150 844 G CA 1.537 46.620 45.100 -0.028 0.000 0.776 844 G HN 0.539 nan 8.290 nan 0.000 0.542 845 T N 0.695 115.229 114.554 -0.033 0.000 2.904 845 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 845 T C 2.503 177.176 174.700 -0.045 0.000 1.059 845 T CA 0.784 62.869 62.100 -0.025 0.000 1.137 845 T CB -0.019 68.835 68.868 -0.023 0.000 0.879 845 T HN 0.050 nan 8.240 nan 0.000 0.467 846 V N 1.771 121.646 119.914 -0.065 0.000 2.295 846 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 846 V C 2.450 178.495 176.094 -0.082 0.000 1.049 846 V CA 1.742 63.980 62.300 -0.103 0.000 1.024 846 V CB -0.531 31.237 31.823 -0.093 0.000 0.648 846 V HN 0.481 nan 8.190 nan 0.000 0.447 847 M N -0.276 119.294 119.600 -0.051 0.000 2.159 847 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 847 M C 2.097 178.384 176.300 -0.022 0.000 1.063 847 M CA 2.097 57.374 55.300 -0.039 0.000 1.110 847 M CB -0.249 32.325 32.600 -0.043 0.000 1.374 847 M HN 0.366 nan 8.290 nan 0.000 0.411 848 A N -0.071 122.741 122.820 -0.013 0.000 1.902 848 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 848 A C 2.249 179.852 177.584 0.032 0.000 1.181 848 A CA 1.752 53.794 52.037 0.009 0.000 0.623 848 A CB -1.566 17.443 19.000 0.015 0.000 0.818 848 A HN 0.614 nan 8.150 nan 0.000 0.443 849 G N -0.652 108.161 108.800 0.022 0.000 2.408 849 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 849 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 849 G C 1.394 176.423 174.900 0.214 0.000 1.150 849 G CA 0.915 46.079 45.100 0.107 0.000 0.776 849 G HN 0.463 nan 8.290 nan 0.000 0.542 850 E N 0.371 120.607 120.200 0.060 0.000 2.072 850 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 850 E C 2.650 179.295 176.600 0.076 0.000 0.985 850 E CA 0.311 56.761 56.400 0.083 0.000 0.801 850 E CB -0.359 29.352 29.700 0.018 0.000 0.750 850 E HN 0.407 nan 8.360 nan 0.000 0.452 851 L N 0.566 121.816 121.223 0.044 0.000 2.012 851 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 851 L C 2.703 179.596 176.870 0.038 0.000 1.073 851 L CA 1.358 56.215 54.840 0.029 0.000 0.748 851 L CB -0.330 41.738 42.059 0.014 0.000 0.891 851 L HN 0.108 nan 8.230 nan 0.000 0.431 852 S N -0.486 115.247 115.700 0.054 0.000 2.357 852 S HA -0.154 4.316 4.470 -0.000 0.000 0.221 852 S C 1.833 176.446 174.600 0.021 0.000 1.031 852 S CA 1.081 59.304 58.200 0.039 0.000 0.982 852 S CB -0.157 63.072 63.200 0.048 0.000 0.853 852 S HN 0.268 nan 8.310 nan 0.000 0.458 853 L N 1.604 122.846 121.223 0.031 0.000 2.072 853 L HA 0.136 4.475 4.340 -0.000 0.000 0.205 853 L C 2.187 179.046 176.870 -0.017 0.000 1.079 853 L CA 1.733 56.543 54.840 -0.050 0.000 0.752 853 L CB -0.648 41.300 42.059 -0.185 0.000 0.906 853 L HN 0.294 nan 8.230 nan 0.000 0.436 854 M N -0.803 118.810 119.600 0.022 0.000 2.229 854 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 854 M C 2.335 178.641 176.300 0.009 0.000 1.063 854 M CA 1.505 56.816 55.300 0.019 0.000 1.114 854 M CB -1.510 31.109 32.600 0.032 0.000 1.387 854 M HN 0.429 nan 8.290 nan 0.000 0.420 855 A N 0.189 123.015 122.820 0.009 0.000 1.930 855 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 855 A C 2.425 180.008 177.584 -0.002 0.000 1.175 855 A CA 1.807 53.847 52.037 0.006 0.000 0.627 855 A CB -0.746 18.259 19.000 0.008 0.000 0.815 855 A HN 0.457 nan 8.150 nan 0.000 0.443 856 A N -0.290 122.523 122.820 -0.010 0.000 1.930 856 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 856 A C 2.127 179.701 177.584 -0.018 0.000 1.175 856 A CA 1.375 53.402 52.037 -0.018 0.000 0.627 856 A CB -0.517 18.464 19.000 -0.031 0.000 0.815 856 A HN 0.462 nan 8.150 nan 0.000 0.443 857 L N -0.988 120.224 121.223 -0.018 0.000 2.109 857 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 857 L C 3.025 179.891 176.870 -0.006 0.000 1.086 857 L CA 0.912 55.743 54.840 -0.015 0.000 0.760 857 L CB -0.468 41.583 42.059 -0.014 0.000 0.910 857 L HN 0.416 nan 8.230 nan 0.000 0.437 858 A N 0.030 122.849 122.820 -0.002 0.000 1.929 858 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 858 A C 2.457 180.041 177.584 0.001 0.000 1.176 858 A CA 1.463 53.501 52.037 0.002 0.000 0.628 858 A CB -0.524 18.480 19.000 0.007 0.000 0.816 858 A HN 0.363 nan 8.150 nan 0.000 0.444 859 A N -1.255 121.564 122.820 -0.001 0.000 2.067 859 A HA 0.431 4.751 4.320 -0.000 0.000 0.217 859 A C 1.639 179.221 177.584 -0.003 0.000 1.156 859 A CA 1.436 53.472 52.037 -0.001 0.000 0.683 859 A CB -1.130 17.869 19.000 -0.002 0.000 0.808 859 A HN 2.110 nan 8.150 nan 0.000 0.455 860 G N 0.000 108.797 108.800 -0.006 0.000 5.446 860 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 860 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 860 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925