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 3ccw_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 H 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 0.006 0.000 1.382 441 E CA 0.000 56.403 56.400 0.005 0.000 0.976 441 E CB 0.000 29.702 29.700 0.004 0.000 0.812 442 P HA 0.122 nan 4.420 nan 0.000 0.267 442 P C -0.348 176.954 177.300 0.004 0.000 1.209 442 P CA 0.593 63.695 63.100 0.004 0.000 0.763 442 P CB 0.509 32.211 31.700 0.003 0.000 0.816 443 R N 3.862 124.364 120.500 0.003 0.000 2.596 443 R HA 0.499 4.839 4.340 -0.000 0.000 0.267 443 R C -2.127 174.170 176.300 -0.004 0.000 1.026 443 R CA -1.871 54.229 56.100 -0.000 0.000 1.087 443 R CB -0.114 30.186 30.300 -0.001 0.000 1.132 443 R HN 0.325 nan 8.270 nan 0.000 0.531 444 P HA 0.017 nan 4.420 nan 0.000 0.271 444 P C -0.111 177.174 177.300 -0.024 0.000 1.233 444 P CA -0.200 62.896 63.100 -0.008 0.000 0.789 444 P CB 0.538 32.234 31.700 -0.007 0.000 0.951 445 N N 0.916 119.602 118.700 -0.023 0.000 2.069 445 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 445 N C 1.393 176.809 175.510 -0.156 0.000 1.031 445 N CA 1.506 54.510 53.050 -0.077 0.000 0.852 445 N CB -0.338 38.142 38.487 -0.012 0.000 1.018 445 N HN 0.571 nan 8.380 nan 0.000 0.423 446 E N 0.609 120.747 120.200 -0.103 0.000 2.110 446 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 446 E C 1.764 178.314 176.600 -0.084 0.000 0.988 446 E CA 0.666 57.004 56.400 -0.104 0.000 0.804 446 E CB 0.000 29.671 29.700 -0.049 0.000 0.745 446 E HN 0.461 nan 8.360 nan 0.000 0.458 447 E N 0.048 120.213 120.200 -0.058 0.000 2.072 447 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 447 E C 1.970 178.540 176.600 -0.049 0.000 0.985 447 E CA 0.992 57.365 56.400 -0.044 0.000 0.801 447 E CB 0.039 29.723 29.700 -0.027 0.000 0.750 447 E HN 0.258 nan 8.360 nan 0.000 0.452 448 C N 0.487 119.753 119.300 -0.057 0.000 2.425 448 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 448 C C 2.566 177.514 174.990 -0.070 0.000 1.280 448 C CA 0.375 59.363 59.018 -0.050 0.000 1.744 448 C CB -0.847 26.863 27.740 -0.049 0.000 1.989 448 C HN 0.473 nan 8.230 nan 0.000 0.491 449 L N 0.919 122.072 121.223 -0.117 0.000 2.156 449 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 449 L C 2.879 179.701 176.870 -0.081 0.000 1.095 449 L CA 1.633 56.398 54.840 -0.126 0.000 0.770 449 L CB -0.557 41.375 42.059 -0.211 0.000 0.914 449 L HN 0.509 nan 8.230 nan 0.000 0.439 450 Q N 0.303 120.061 119.800 -0.071 0.000 2.119 450 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 450 Q C 1.953 177.919 176.000 -0.058 0.000 0.972 450 Q CA 1.796 57.565 55.803 -0.057 0.000 0.847 450 Q CB -0.416 28.291 28.738 -0.052 0.000 0.903 450 Q HN 0.450 nan 8.270 nan 0.000 0.433 451 I N 0.293 120.830 120.570 -0.054 0.000 2.315 451 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 451 I C 2.336 178.428 176.117 -0.040 0.000 1.117 451 I CA 0.771 62.038 61.300 -0.054 0.000 1.404 451 I CB -0.196 37.792 38.000 -0.020 0.000 1.071 451 I HN 0.320 nan 8.210 nan 0.000 0.419 452 L N 0.360 121.565 121.223 -0.030 0.000 2.093 452 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 452 L C 2.220 179.076 176.870 -0.025 0.000 1.085 452 L CA 1.760 56.589 54.840 -0.019 0.000 0.755 452 L CB -0.656 41.387 42.059 -0.026 0.000 0.904 452 L HN 0.320 nan 8.230 nan 0.000 0.435 453 G N -0.833 107.946 108.800 -0.035 0.000 2.985 453 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.209 453 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.209 453 G C 0.611 175.488 174.900 -0.038 0.000 1.165 453 G CA -0.263 44.818 45.100 -0.032 0.000 0.776 453 G HN 0.231 nan 8.290 nan 0.000 0.541 454 N N 1.183 119.850 118.700 -0.054 0.000 2.411 454 N HA 0.335 5.075 4.740 -0.000 0.000 0.259 454 N C 1.273 176.743 175.510 -0.068 0.000 1.103 454 N CA 0.218 53.224 53.050 -0.073 0.000 0.954 454 N CB 1.556 39.976 38.487 -0.113 0.000 1.085 454 N HN -0.006 nan 8.380 nan 0.000 0.485 455 A N 3.465 126.252 122.820 -0.054 0.000 2.119 455 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 455 A C 1.444 179.004 177.584 -0.040 0.000 1.153 455 A CA 1.127 53.143 52.037 -0.035 0.000 0.692 455 A CB -0.255 18.731 19.000 -0.024 0.000 0.799 455 A HN 0.863 nan 8.150 nan 0.000 0.458 456 E N -0.904 119.250 120.200 -0.076 0.000 2.476 456 E HA 0.136 4.486 4.350 -0.000 0.000 0.196 456 E C 1.026 177.517 176.600 -0.182 0.000 1.029 456 E CA 0.051 56.399 56.400 -0.086 0.000 0.896 456 E CB 0.161 29.811 29.700 -0.083 0.000 1.012 456 E HN 0.517 nan 8.360 nan 0.000 0.475 457 K N 0.191 120.452 120.400 -0.231 0.000 3.334 457 K HA 0.446 4.766 4.320 -0.000 0.000 0.249 457 K C 0.745 177.374 176.600 0.049 0.000 1.231 457 K CA 0.197 56.252 56.287 -0.385 0.000 1.266 457 K CB 0.303 32.445 32.500 -0.597 0.000 2.012 457 K HN 0.151 nan 8.250 nan 0.000 0.440 458 G N 0.384 109.201 108.800 0.028 0.000 2.545 458 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 458 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 458 G C 0.585 175.552 174.900 0.112 0.000 1.314 458 G CA 0.009 45.150 45.100 0.068 0.000 0.906 458 G HN 0.439 nan 8.290 nan 0.000 0.563 459 A N -0.291 122.576 122.820 0.078 0.000 2.015 459 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 459 A C 2.179 179.805 177.584 0.069 0.000 1.163 459 A CA 2.454 54.526 52.037 0.058 0.000 0.646 459 A CB -0.423 18.592 19.000 0.025 0.000 0.806 459 A HN 0.891 nan 8.150 nan 0.000 0.448 460 K N -1.312 119.143 120.400 0.091 0.000 2.160 460 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 460 K C 0.596 177.150 176.600 -0.077 0.000 1.047 460 K CA 1.423 57.716 56.287 0.009 0.000 0.930 460 K CB -0.235 32.279 32.500 0.024 0.000 0.720 460 K HN 0.469 nan 8.250 nan 0.000 0.450 461 F N 0.700 120.641 119.950 -0.015 0.000 2.732 461 F HA 0.221 4.748 4.527 0.000 0.000 0.303 461 F C 0.353 176.143 175.800 -0.015 0.000 1.110 461 F CA -0.021 57.970 58.000 -0.014 0.000 1.355 461 F CB 0.317 39.308 39.000 -0.015 0.000 1.081 461 F HN -0.146 nan 8.300 nan 0.000 0.565 462 L N -0.648 120.637 121.223 0.102 0.000 2.330 462 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 462 L C 0.561 177.438 176.870 0.012 0.000 1.013 462 L CA -1.081 53.789 54.840 0.051 0.000 0.816 462 L CB 1.695 43.777 42.059 0.038 0.000 1.287 462 L HN -0.066 nan 8.230 nan 0.000 0.435 463 S N -1.035 114.669 115.700 0.006 0.000 2.632 463 S HA 0.135 4.605 4.470 -0.000 0.000 0.267 463 S C 0.393 174.991 174.600 -0.003 0.000 1.276 463 S CA -0.621 57.577 58.200 -0.004 0.000 0.998 463 S CB 1.367 64.565 63.200 -0.003 0.000 0.953 463 S HN 0.609 nan 8.310 nan 0.000 0.547 464 D N 1.724 122.120 120.400 -0.006 0.000 2.116 464 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 464 D C 2.199 178.495 176.300 -0.006 0.000 0.998 464 D CA 2.134 56.130 54.000 -0.006 0.000 0.836 464 D CB -0.845 39.952 40.800 -0.005 0.000 0.951 464 D HN 0.735 nan 8.370 nan 0.000 0.449 465 A N 0.533 123.350 122.820 -0.004 0.000 1.933 465 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 465 A C 2.043 179.627 177.584 -0.000 0.000 1.175 465 A CA 1.641 53.676 52.037 -0.003 0.000 0.628 465 A CB -0.511 18.488 19.000 -0.002 0.000 0.814 465 A HN 0.244 nan 8.150 nan 0.000 0.444 466 E N -0.479 119.722 120.200 0.001 0.000 2.107 466 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 466 E C 1.810 178.410 176.600 0.002 0.000 0.982 466 E CA 0.973 57.374 56.400 0.002 0.000 0.809 466 E CB -0.213 29.489 29.700 0.004 0.000 0.756 466 E HN 0.701 nan 8.360 nan 0.000 0.459 467 I N 0.816 121.386 120.570 -0.000 0.000 2.252 467 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 467 I C 2.190 178.306 176.117 -0.001 0.000 1.102 467 I CA 1.009 62.307 61.300 -0.002 0.000 1.385 467 I CB -0.112 37.885 38.000 -0.005 0.000 1.064 467 I HN 0.102 nan 8.210 nan 0.000 0.414 468 I N 0.134 120.702 120.570 -0.003 0.000 2.315 468 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 468 I C 2.658 178.779 176.117 0.006 0.000 1.117 468 I CA 1.179 62.477 61.300 -0.003 0.000 1.404 468 I CB -0.344 37.651 38.000 -0.008 0.000 1.071 468 I HN 0.324 nan 8.210 nan 0.000 0.419 469 Q N 0.651 120.457 119.800 0.011 0.000 2.061 469 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 469 Q C 2.282 178.310 176.000 0.048 0.000 0.984 469 Q CA 1.636 57.453 55.803 0.023 0.000 0.846 469 Q CB 0.070 28.819 28.738 0.019 0.000 0.902 469 Q HN 0.324 nan 8.270 nan 0.000 0.421 470 L N -0.229 121.023 121.223 0.049 0.000 2.046 470 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 470 L C 2.330 179.252 176.870 0.087 0.000 1.077 470 L CA 1.147 56.044 54.840 0.094 0.000 0.747 470 L CB -0.996 41.087 42.059 0.040 0.000 0.896 470 L HN 0.119 nan 8.230 nan 0.000 0.432 471 V N -0.395 119.539 119.914 0.033 0.000 2.358 471 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 471 V C 2.024 178.120 176.094 0.003 0.000 1.047 471 V CA 1.832 64.137 62.300 0.007 0.000 1.035 471 V CB -0.703 31.113 31.823 -0.010 0.000 0.658 471 V HN 0.537 nan 8.190 nan 0.000 0.452 472 N N 0.317 119.021 118.700 0.008 0.000 2.331 472 N HA -0.026 4.714 4.740 -0.000 0.000 0.180 472 N C 1.411 176.917 175.510 -0.006 0.000 1.019 472 N CA 0.925 53.975 53.050 0.000 0.000 0.881 472 N CB -0.171 38.317 38.487 0.003 0.000 0.972 472 N HN 0.471 nan 8.380 nan 0.000 0.435 473 A N 0.730 123.554 122.820 0.008 0.000 2.370 473 A HA 0.114 4.434 4.320 -0.000 0.000 0.238 473 A C 0.089 177.583 177.584 -0.150 0.000 1.289 473 A CA -0.063 51.955 52.037 -0.032 0.000 0.885 473 A CB 0.160 19.191 19.000 0.052 0.000 0.961 473 A HN 0.013 nan 8.150 nan 0.000 0.499 474 K N -0.192 120.154 120.400 -0.090 0.000 3.129 474 K HA -0.211 4.109 4.320 -0.000 0.000 0.273 474 K C 0.267 176.776 176.600 -0.150 0.000 1.123 474 K CA 1.268 57.490 56.287 -0.109 0.000 0.800 474 K CB -2.493 29.940 32.500 -0.111 0.000 1.238 474 K HN 0.764 nan 8.250 nan 0.000 0.492 475 H N -0.466 118.589 119.070 -0.025 0.000 2.431 475 H HA 0.229 4.785 4.556 -0.000 0.000 0.295 475 H C 0.914 176.216 175.328 -0.044 0.000 1.038 475 H CA 0.724 56.756 56.048 -0.027 0.000 1.360 475 H CB 0.521 30.269 29.762 -0.023 0.000 1.433 475 H HN 0.223 nan 8.280 nan 0.000 0.536 476 I N 2.521 123.129 120.570 0.064 0.000 2.406 476 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 476 I C -2.360 173.698 176.117 -0.099 0.000 0.999 476 I CA -2.187 59.093 61.300 -0.033 0.000 1.124 476 I CB 2.089 40.066 38.000 -0.038 0.000 1.289 476 I HN -0.182 nan 8.210 nan 0.000 0.441 477 P HA 0.097 nan 4.420 nan 0.000 0.268 477 P C 0.480 177.558 177.300 -0.370 0.000 1.205 477 P CA -0.146 62.767 63.100 -0.312 0.000 0.771 477 P CB 1.074 32.415 31.700 -0.597 0.000 0.858 478 A N 3.308 126.022 122.820 -0.177 0.000 1.972 478 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 478 A C 1.789 179.331 177.584 -0.070 0.000 1.169 478 A CA 1.557 53.543 52.037 -0.085 0.000 0.635 478 A CB -1.651 17.350 19.000 0.003 0.000 0.810 478 A HN 0.746 nan 8.150 nan 0.000 0.446 479 Y N -0.833 119.469 120.300 0.004 0.000 2.352 479 Y HA 0.072 4.622 4.550 -0.000 0.000 0.292 479 Y C 1.714 177.621 175.900 0.010 0.000 1.136 479 Y CA 1.176 59.279 58.100 0.005 0.000 1.227 479 Y CB -0.383 38.080 38.460 0.005 0.000 0.991 479 Y HN 0.117 nan 8.280 nan 0.000 0.545 480 K N 0.937 121.061 120.400 -0.460 0.000 2.439 480 K HA 0.020 4.340 4.320 -0.000 0.000 0.197 480 K C 1.751 178.297 176.600 -0.091 0.000 1.041 480 K CA 0.681 56.828 56.287 -0.233 0.000 0.970 480 K CB -0.210 32.082 32.500 -0.347 0.000 0.773 480 K HN 0.437 nan 8.250 nan 0.000 0.479 481 L N 0.948 122.124 121.223 -0.079 0.000 2.089 481 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 481 L C 2.391 179.270 176.870 0.015 0.000 1.079 481 L CA 1.245 56.067 54.840 -0.029 0.000 0.758 481 L CB -0.366 41.679 42.059 -0.024 0.000 0.891 481 L HN 0.179 nan 8.230 nan 0.000 0.433 482 E N 0.031 120.254 120.200 0.039 0.000 2.058 482 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 482 E C 2.095 178.760 176.600 0.108 0.000 0.997 482 E CA 2.117 58.565 56.400 0.081 0.000 0.801 482 E CB -0.092 29.651 29.700 0.073 0.000 0.746 482 E HN 0.548 nan 8.360 nan 0.000 0.450 483 T N -2.321 112.280 114.554 0.077 0.000 3.065 483 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 483 T C 1.541 176.272 174.700 0.051 0.000 1.099 483 T CA 0.109 62.256 62.100 0.078 0.000 1.063 483 T CB 0.047 68.955 68.868 0.066 0.000 0.948 483 T HN 0.000 nan 8.240 nan 0.000 0.506 484 L N 0.474 121.714 121.223 0.029 0.000 2.202 484 L HA 0.497 4.837 4.340 -0.000 0.000 0.205 484 L C 1.011 177.889 176.870 0.014 0.000 1.083 484 L CA 0.536 55.384 54.840 0.014 0.000 0.790 484 L CB -0.197 41.859 42.059 -0.006 0.000 0.942 484 L HN 0.340 nan 8.230 nan 0.000 0.452 485 I N -0.120 120.458 120.570 0.013 0.000 2.638 485 I HA -0.013 4.157 4.170 -0.000 0.000 0.286 485 I C 1.255 177.351 176.117 -0.036 0.000 1.088 485 I CA -0.204 61.094 61.300 -0.004 0.000 1.397 485 I CB 1.162 39.163 38.000 0.000 0.000 1.414 485 I HN 0.210 nan 8.210 nan 0.000 0.566 486 E N 2.368 122.530 120.200 -0.063 0.000 2.022 486 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 486 E C 0.344 176.798 176.600 -0.244 0.000 0.973 486 E CA 0.573 56.913 56.400 -0.101 0.000 0.816 486 E CB -0.297 29.369 29.700 -0.056 0.000 0.781 486 E HN 0.501 nan 8.360 nan 0.000 0.456 487 T N 0.604 115.038 114.554 -0.200 0.000 2.909 487 T HA 0.116 4.466 4.350 -0.000 0.000 0.289 487 T C 0.337 174.886 174.700 -0.252 0.000 1.005 487 T CA -0.507 61.448 62.100 -0.241 0.000 1.084 487 T CB 0.681 69.500 68.868 -0.082 0.000 0.975 487 T HN 0.239 nan 8.240 nan 0.000 0.509 488 H N 1.632 120.740 119.070 0.064 0.000 2.403 488 H HA -0.012 4.544 4.556 0.000 0.000 0.298 488 H C 2.110 177.430 175.328 -0.013 0.000 1.059 488 H CA 1.215 57.281 56.048 0.030 0.000 1.363 488 H CB 0.038 29.840 29.762 0.068 0.000 1.410 488 H HN 0.763 nan 8.280 nan 0.000 0.528 489 E N 1.620 121.935 120.200 0.190 0.000 2.130 489 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 489 E C 2.405 179.096 176.600 0.151 0.000 0.998 489 E CA 1.230 57.761 56.400 0.217 0.000 0.806 489 E CB 0.045 29.922 29.700 0.295 0.000 0.738 489 E HN 0.227 nan 8.360 nan 0.000 0.459 490 R N -0.430 120.120 120.500 0.084 0.000 2.092 490 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 490 R C 2.395 178.707 176.300 0.020 0.000 1.119 490 R CA 1.261 57.392 56.100 0.053 0.000 0.970 490 R CB -0.564 29.746 30.300 0.016 0.000 0.864 490 R HN 0.354 nan 8.270 nan 0.000 0.440 491 G N 0.218 109.025 108.800 0.011 0.000 2.446 491 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 491 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 491 G C 1.399 176.271 174.900 -0.046 0.000 1.168 491 G CA 0.986 46.085 45.100 -0.003 0.000 0.771 491 G HN 0.212 nan 8.290 nan 0.000 0.551 492 V N 0.863 120.727 119.914 -0.082 0.000 2.343 492 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 492 V C 3.042 179.035 176.094 -0.169 0.000 1.051 492 V CA 2.283 64.496 62.300 -0.145 0.000 1.036 492 V CB -0.567 31.135 31.823 -0.202 0.000 0.654 492 V HN 0.513 nan 8.190 nan 0.000 0.451 493 S N -0.390 115.253 115.700 -0.094 0.000 2.370 493 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 493 S C 1.890 176.412 174.600 -0.130 0.000 1.033 493 S CA 1.860 59.971 58.200 -0.148 0.000 1.011 493 S CB -0.344 62.894 63.200 0.062 0.000 0.852 493 S HN 0.529 nan 8.310 nan 0.000 0.457 494 I N 0.623 121.149 120.570 -0.073 0.000 2.406 494 I HA -0.003 4.167 4.170 -0.000 0.000 0.249 494 I C 2.737 178.812 176.117 -0.070 0.000 1.122 494 I CA 0.840 62.105 61.300 -0.058 0.000 1.431 494 I CB -0.271 37.709 38.000 -0.033 0.000 1.087 494 I HN 0.262 nan 8.210 nan 0.000 0.424 495 R N 1.196 121.649 120.500 -0.078 0.000 2.083 495 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 495 R C 2.426 178.670 176.300 -0.094 0.000 1.137 495 R CA 1.620 57.676 56.100 -0.073 0.000 0.951 495 R CB -0.104 30.154 30.300 -0.069 0.000 0.851 495 R HN 0.202 nan 8.270 nan 0.000 0.434 496 R N -0.113 120.298 120.500 -0.149 0.000 2.091 496 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 496 R C 2.504 178.728 176.300 -0.126 0.000 1.136 496 R CA 2.042 58.038 56.100 -0.172 0.000 0.959 496 R CB -0.216 29.898 30.300 -0.310 0.000 0.856 496 R HN 0.422 nan 8.270 nan 0.000 0.437 497 Q N 0.304 120.037 119.800 -0.112 0.000 2.079 497 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 497 Q C 2.202 178.169 176.000 -0.054 0.000 0.974 497 Q CA 1.178 56.936 55.803 -0.076 0.000 0.840 497 Q CB -0.045 28.657 28.738 -0.060 0.000 0.898 497 Q HN 0.333 nan 8.270 nan 0.000 0.430 498 L N 0.075 121.268 121.223 -0.050 0.000 2.046 498 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 498 L C 2.312 179.162 176.870 -0.034 0.000 1.077 498 L CA 0.514 55.333 54.840 -0.035 0.000 0.747 498 L CB -0.418 41.622 42.059 -0.030 0.000 0.896 498 L HN 0.263 nan 8.230 nan 0.000 0.432 499 L N -0.713 120.484 121.223 -0.044 0.000 2.017 499 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 499 L C 2.588 179.436 176.870 -0.037 0.000 1.073 499 L CA 1.781 56.598 54.840 -0.039 0.000 0.745 499 L CB -0.642 41.388 42.059 -0.049 0.000 0.894 499 L HN 0.089 nan 8.230 nan 0.000 0.432 500 S N 0.206 115.878 115.700 -0.047 0.000 2.370 500 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 500 S C 1.669 176.251 174.600 -0.030 0.000 1.033 500 S CA 1.789 59.964 58.200 -0.042 0.000 1.011 500 S CB -0.377 62.792 63.200 -0.051 0.000 0.852 500 S HN 0.670 nan 8.310 nan 0.000 0.457 501 K N 1.194 121.577 120.400 -0.028 0.000 2.439 501 K HA 0.061 4.381 4.320 -0.000 0.000 0.197 501 K C 1.431 178.021 176.600 -0.016 0.000 1.041 501 K CA 0.834 57.109 56.287 -0.020 0.000 0.970 501 K CB -0.088 32.401 32.500 -0.018 0.000 0.773 501 K HN 0.200 nan 8.250 nan 0.000 0.479 502 K N 0.838 121.228 120.400 -0.016 0.000 2.400 502 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 502 K C 0.304 176.898 176.600 -0.011 0.000 1.033 502 K CA 0.043 56.323 56.287 -0.012 0.000 1.021 502 K CB 0.084 32.578 32.500 -0.011 0.000 0.808 502 K HN 0.095 nan 8.250 nan 0.000 0.505 503 L N 0.947 122.162 121.223 -0.013 0.000 2.399 503 L HA 0.073 4.413 4.340 -0.000 0.000 0.266 503 L C 1.798 178.663 176.870 -0.008 0.000 1.114 503 L CA -0.383 54.451 54.840 -0.011 0.000 0.804 503 L CB 1.354 43.405 42.059 -0.014 0.000 1.146 503 L HN 0.073 nan 8.230 nan 0.000 0.451 504 S N -0.062 115.634 115.700 -0.006 0.000 2.399 504 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 504 S C 0.715 175.313 174.600 -0.004 0.000 1.022 504 S CA 0.863 59.060 58.200 -0.004 0.000 0.983 504 S CB -0.014 63.185 63.200 -0.002 0.000 0.803 504 S HN 0.644 nan 8.310 nan 0.000 0.480 505 E N 1.694 121.892 120.200 -0.004 0.000 2.145 505 E HA 0.355 4.705 4.350 -0.000 0.000 0.262 505 E C -2.284 174.310 176.600 -0.010 0.000 0.883 505 E CA -2.472 53.926 56.400 -0.004 0.000 0.748 505 E CB 1.942 31.642 29.700 0.002 0.000 1.140 505 E HN 0.139 nan 8.360 nan 0.000 0.417 506 P HA -0.108 nan 4.420 nan 0.000 0.222 506 P C 0.982 178.265 177.300 -0.028 0.000 1.147 506 P CA 0.880 63.968 63.100 -0.021 0.000 0.790 506 P CB 0.298 31.986 31.700 -0.020 0.000 0.780 507 S N -1.546 114.138 115.700 -0.026 0.000 2.634 507 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 507 S C 1.639 176.218 174.600 -0.034 0.000 0.952 507 S CA 0.278 58.455 58.200 -0.038 0.000 0.930 507 S CB -1.184 61.994 63.200 -0.036 0.000 0.780 507 S HN 0.164 nan 8.310 nan 0.000 0.498 508 S N 2.086 117.775 115.700 -0.019 0.000 2.419 508 S HA 0.064 4.534 4.470 -0.000 0.000 0.233 508 S C 1.500 176.096 174.600 -0.006 0.000 1.016 508 S CA 0.582 58.781 58.200 -0.001 0.000 0.974 508 S CB -0.780 62.421 63.200 0.001 0.000 0.786 508 S HN 0.598 nan 8.310 nan 0.000 0.492 509 L N 0.993 122.195 121.223 -0.035 0.000 2.591 509 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 509 L C 2.727 179.559 176.870 -0.063 0.000 1.133 509 L CA 0.234 55.047 54.840 -0.044 0.000 0.880 509 L CB -0.557 41.459 42.059 -0.072 0.000 1.033 509 L HN 0.409 nan 8.230 nan 0.000 0.450 510 Q N 0.845 120.572 119.800 -0.121 0.000 2.118 510 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 510 Q C 1.309 177.127 176.000 -0.304 0.000 0.998 510 Q CA 2.285 57.923 55.803 -0.274 0.000 0.872 510 Q CB -0.127 28.322 28.738 -0.483 0.000 0.925 510 Q HN 0.587 nan 8.270 nan 0.000 0.414 511 Y N -0.667 119.633 120.300 0.000 0.000 2.468 511 Y HA 0.167 4.717 4.550 0.000 0.000 0.268 511 Y C -0.041 175.838 175.900 -0.035 0.000 1.177 511 Y CA -0.863 57.231 58.100 -0.010 0.000 1.265 511 Y CB 0.706 39.159 38.460 -0.011 0.000 1.103 511 Y HN 0.129 nan 8.280 nan 0.000 0.522 512 L N 4.817 126.079 121.223 0.065 0.000 2.342 512 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 512 L C -2.427 174.424 176.870 -0.032 0.000 1.095 512 L CA -2.316 52.516 54.840 -0.013 0.000 0.843 512 L CB 0.079 42.123 42.059 -0.024 0.000 1.201 512 L HN -0.158 nan 8.230 nan 0.000 0.445 513 P HA 0.168 nan 4.420 nan 0.000 0.277 513 P C -0.985 176.189 177.300 -0.210 0.000 1.240 513 P CA 0.119 63.089 63.100 -0.218 0.000 0.798 513 P CB 0.802 32.237 31.700 -0.441 0.000 0.979 514 Y N -1.313 118.933 120.300 -0.090 0.000 2.472 514 Y HA 0.402 4.952 4.550 -0.000 0.000 0.283 514 Y C 0.680 176.827 175.900 0.411 0.000 1.038 514 Y CA -0.680 57.544 58.100 0.205 0.000 1.126 514 Y CB -0.007 38.558 38.460 0.175 0.000 1.374 514 Y HN -0.005 nan 8.280 nan 0.000 0.576 515 R N 2.909 123.227 120.500 -0.303 0.000 2.641 515 R HA 0.081 4.421 4.340 -0.000 0.000 0.269 515 R C -0.434 175.902 176.300 0.060 0.000 1.074 515 R CA 0.534 56.496 56.100 -0.230 0.000 1.133 515 R CB 0.039 30.116 30.300 -0.372 0.000 1.029 515 R HN 0.328 nan 8.270 nan 0.000 0.488 516 D N 0.380 120.814 120.400 0.056 0.000 2.751 516 D HA -0.265 4.375 4.640 -0.000 0.000 0.233 516 D C -0.838 175.470 176.300 0.014 0.000 1.149 516 D CA 1.266 55.286 54.000 0.033 0.000 0.682 516 D CB -1.212 39.595 40.800 0.011 0.000 1.068 516 D HN 0.441 nan 8.370 nan 0.000 0.429 517 Y N 0.751 120.941 120.300 -0.184 0.000 2.446 517 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 517 Y C 0.230 175.847 175.900 -0.471 0.000 1.055 517 Y CA -1.406 56.440 58.100 -0.425 0.000 1.101 517 Y CB 1.146 39.214 38.460 -0.653 0.000 1.221 517 Y HN -0.216 nan 8.280 nan 0.000 0.460 518 N N 4.196 122.158 118.700 -1.230 0.000 2.739 518 N HA 0.024 4.764 4.740 -0.000 0.000 0.266 518 N C -0.343 174.795 175.510 -0.621 0.000 1.168 518 N CA 0.378 52.987 53.050 -0.735 0.000 1.055 518 N CB -0.610 37.536 38.487 -0.568 0.000 1.393 518 N HN 0.729 nan 8.380 nan 0.000 0.514 519 Y N 0.089 120.350 120.300 -0.065 0.000 2.574 519 Y HA -0.168 4.382 4.550 -0.000 0.000 0.294 519 Y C 2.470 178.374 175.900 0.006 0.000 1.142 519 Y CA 0.650 58.809 58.100 0.098 0.000 1.314 519 Y CB 0.055 38.637 38.460 0.203 0.000 0.991 519 Y HN 0.529 nan 8.280 nan 0.000 0.555 520 S N 0.351 116.112 115.700 0.102 0.000 2.383 520 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 520 S C 1.588 176.193 174.600 0.008 0.000 1.030 520 S CA 1.257 59.492 58.200 0.058 0.000 1.002 520 S CB -0.714 62.516 63.200 0.051 0.000 0.829 520 S HN 0.568 nan 8.310 nan 0.000 0.467 521 L N 0.610 121.822 121.223 -0.018 0.000 2.558 521 L HA 0.220 4.560 4.340 -0.000 0.000 0.225 521 L C 1.997 178.882 176.870 0.024 0.000 1.128 521 L CA -0.002 54.829 54.840 -0.015 0.000 0.868 521 L CB -0.024 42.005 42.059 -0.051 0.000 1.006 521 L HN 0.248 nan 8.230 nan 0.000 0.454 522 V N -1.438 118.520 119.914 0.074 0.000 2.521 522 V HA 0.048 4.168 4.120 -0.000 0.000 0.239 522 V C 1.119 177.262 176.094 0.082 0.000 1.053 522 V CA 0.212 62.588 62.300 0.127 0.000 1.073 522 V CB 0.008 31.998 31.823 0.279 0.000 0.746 522 V HN 0.203 nan 8.190 nan 0.000 0.476 523 M N 1.515 121.145 119.600 0.050 0.000 2.327 523 M HA 0.332 4.812 4.480 -0.000 0.000 0.353 523 M C 1.102 177.377 176.300 -0.041 0.000 1.539 523 M CA 1.076 56.352 55.300 -0.040 0.000 1.039 523 M CB -0.721 31.743 32.600 -0.225 0.000 1.967 523 M HN 0.454 nan 8.290 nan 0.000 0.459 524 G N 3.047 111.838 108.800 -0.015 0.000 2.272 524 G HA2 0.011 3.971 3.960 -0.000 0.000 0.280 524 G HA3 0.011 3.971 3.960 -0.000 0.000 0.280 524 G C 0.364 175.267 174.900 0.004 0.000 1.067 524 G CA 0.357 45.454 45.100 -0.005 0.000 0.902 524 G HN 1.313 nan 8.290 nan 0.000 0.500 525 A N -2.952 119.877 122.820 0.015 0.000 1.459 525 A HA 0.385 4.705 4.320 -0.000 0.000 0.204 525 A C 1.577 179.178 177.584 0.028 0.000 1.955 525 A CA 1.508 53.557 52.037 0.019 0.000 1.576 525 A CB -0.288 18.722 19.000 0.017 0.000 1.510 525 A HN 1.033 nan 8.150 nan 0.000 0.301 526 C N -0.873 118.452 119.300 0.043 0.000 3.294 526 C HA 0.630 5.090 4.460 -0.000 0.000 0.441 526 C C 0.562 175.588 174.990 0.059 0.000 1.364 526 C CA 0.165 59.215 59.018 0.053 0.000 2.059 526 C CB -0.162 27.620 27.740 0.070 0.000 2.925 526 C HN 0.712 nan 8.230 nan 0.000 0.633 527 C N 0.996 120.335 119.300 0.065 0.000 3.239 527 C HA 0.626 5.086 4.460 -0.000 0.000 0.329 527 C C -1.885 173.136 174.990 0.051 0.000 1.252 527 C CA -0.265 58.792 59.018 0.064 0.000 1.323 527 C CB 1.251 29.047 27.740 0.092 0.000 1.663 527 C HN 0.537 nan 8.230 nan 0.000 0.487 528 E N 0.935 121.158 120.200 0.039 0.000 2.359 528 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 528 E C -0.337 176.278 176.600 0.025 0.000 0.920 528 E CA -0.600 55.817 56.400 0.029 0.000 0.788 528 E CB 0.708 30.422 29.700 0.024 0.000 1.279 528 E HN 0.685 nan 8.360 nan 0.000 0.438 529 N N -0.544 118.169 118.700 0.021 0.000 2.699 529 N HA -0.171 4.569 4.740 -0.000 0.000 0.256 529 N C -0.984 174.525 175.510 -0.002 0.000 0.993 529 N CA -0.087 52.970 53.050 0.012 0.000 0.759 529 N CB -0.995 37.503 38.487 0.020 0.000 0.906 529 N HN 0.075 nan 8.380 nan 0.000 0.541 530 V N 1.563 121.469 119.914 -0.014 0.000 2.508 530 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 530 V C 1.501 177.563 176.094 -0.053 0.000 1.041 530 V CA 0.148 62.441 62.300 -0.012 0.000 1.016 530 V CB 0.779 32.596 31.823 -0.010 0.000 0.984 530 V HN 0.384 nan 8.190 nan 0.000 0.478 531 I N 1.853 122.410 120.570 -0.022 0.000 3.974 531 I HA 0.754 4.924 4.170 -0.000 0.000 0.334 531 I C 0.702 176.812 176.117 -0.013 0.000 1.437 531 I CA 0.230 61.493 61.300 -0.061 0.000 1.113 531 I CB 0.185 38.146 38.000 -0.065 0.000 1.063 531 I HN 0.727 nan 8.210 nan 0.000 0.400 532 G N 1.580 110.450 108.800 0.117 0.000 2.278 532 G HA2 0.123 4.083 3.960 -0.000 0.000 0.265 532 G HA3 0.123 4.083 3.960 -0.000 0.000 0.265 532 G C -1.677 173.349 174.900 0.210 0.000 1.329 532 G CA -0.301 44.932 45.100 0.222 0.000 1.017 532 G HN 0.482 nan 8.290 nan 0.000 0.472 533 Y N -2.468 117.850 120.300 0.029 0.000 2.615 533 Y HA 0.885 5.435 4.550 -0.000 0.000 0.341 533 Y C -0.561 175.305 175.900 -0.058 0.000 1.089 533 Y CA -1.909 56.124 58.100 -0.111 0.000 1.049 533 Y CB 2.003 40.214 38.460 -0.415 0.000 1.296 533 Y HN 0.862 nan 8.280 nan 0.000 0.470 534 M N 3.815 123.496 119.600 0.135 0.000 2.046 534 M HA 0.580 5.060 4.480 -0.000 0.000 0.309 534 M C -3.053 173.333 176.300 0.145 0.000 0.935 534 M CA -2.799 52.542 55.300 0.069 0.000 0.915 534 M CB 0.968 33.594 32.600 0.044 0.000 1.474 534 M HN 0.476 nan 8.290 nan 0.000 0.415 535 P HA 0.272 nan 4.420 nan 0.000 0.276 535 P C -1.137 176.210 177.300 0.079 0.000 1.253 535 P CA -0.102 63.087 63.100 0.149 0.000 0.766 535 P CB 0.159 31.952 31.700 0.155 0.000 0.845 536 I N 5.467 126.077 120.570 0.066 0.000 2.339 536 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 536 I C -2.059 174.082 176.117 0.040 0.000 0.994 536 I CA -3.051 58.276 61.300 0.045 0.000 1.191 536 I CB 0.805 38.830 38.000 0.041 0.000 1.343 536 I HN 0.147 nan 8.210 nan 0.000 0.458 537 P HA 0.082 nan 4.420 nan 0.000 0.264 537 P C -0.433 176.882 177.300 0.026 0.000 1.183 537 P CA 0.018 63.136 63.100 0.029 0.000 0.763 537 P CB 0.615 32.328 31.700 0.022 0.000 0.807 538 V N 3.426 123.355 119.914 0.025 0.000 2.417 538 V HA 0.650 4.770 4.120 -0.000 0.000 0.291 538 V C 0.828 176.934 176.094 0.021 0.000 1.024 538 V CA -0.123 62.191 62.300 0.023 0.000 0.861 538 V CB 1.453 33.290 31.823 0.023 0.000 0.985 538 V HN 0.784 nan 8.190 nan 0.000 0.436 539 G N 2.583 111.395 108.800 0.020 0.000 2.667 539 G HA2 0.679 4.639 3.960 -0.000 0.000 0.310 539 G HA3 0.679 4.639 3.960 -0.000 0.000 0.310 539 G C -1.374 173.538 174.900 0.020 0.000 1.259 539 G CA -0.712 44.399 45.100 0.019 0.000 1.019 539 G HN 0.710 nan 8.290 nan 0.000 0.496 540 V N -0.295 119.632 119.914 0.021 0.000 2.569 540 V HA 0.759 4.879 4.120 -0.000 0.000 0.301 540 V C -0.357 175.752 176.094 0.025 0.000 1.044 540 V CA -0.393 61.922 62.300 0.025 0.000 0.874 540 V CB 1.119 32.957 31.823 0.026 0.000 1.002 540 V HN 1.339 nan 8.190 nan 0.000 0.424 541 A N 4.751 127.588 122.820 0.028 0.000 2.330 541 A HA 1.058 5.378 4.320 -0.000 0.000 0.327 541 A C 0.281 177.889 177.584 0.040 0.000 1.155 541 A CA 0.186 52.241 52.037 0.029 0.000 0.803 541 A CB 1.365 20.379 19.000 0.024 0.000 1.208 541 A HN 2.304 nan 8.150 nan 0.000 0.477 542 G N 1.397 110.220 108.800 0.039 0.000 2.352 542 G HA2 0.442 4.402 3.960 -0.000 0.000 0.302 542 G HA3 0.442 4.402 3.960 -0.000 0.000 0.302 542 G C -3.449 171.470 174.900 0.032 0.000 1.370 542 G CA -0.569 44.559 45.100 0.047 0.000 0.918 542 G HN 0.684 nan 8.290 nan 0.000 0.610 543 P HA 0.392 nan 4.420 nan 0.000 0.271 543 P C -0.472 176.860 177.300 0.054 0.000 1.220 543 P CA -0.286 62.835 63.100 0.034 0.000 0.768 543 P CB 1.579 33.282 31.700 0.005 0.000 0.848 544 L N 5.292 126.576 121.223 0.101 0.000 2.278 544 L HA 0.210 4.550 4.340 -0.000 0.000 0.287 544 L C -0.453 176.502 176.870 0.142 0.000 1.072 544 L CA -0.176 54.741 54.840 0.128 0.000 0.819 544 L CB -0.118 42.046 42.059 0.174 0.000 1.176 544 L HN 0.386 nan 8.230 nan 0.000 0.435 545 C N 6.567 125.918 119.300 0.086 0.000 2.192 545 C HA 0.516 4.976 4.460 -0.000 0.000 0.337 545 C C -0.105 174.940 174.990 0.092 0.000 1.103 545 C CA -0.677 58.375 59.018 0.058 0.000 1.581 545 C CB -0.966 26.790 27.740 0.026 0.000 2.070 545 C HN 0.666 nan 8.230 nan 0.000 0.485 546 L N 4.276 125.592 121.223 0.154 0.000 2.406 546 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 546 L C -0.240 176.739 176.870 0.181 0.000 0.980 546 L CA 0.506 55.462 54.840 0.193 0.000 0.831 546 L CB 0.910 43.151 42.059 0.303 0.000 1.253 546 L HN 0.652 nan 8.230 nan 0.000 0.406 547 D N 4.474 124.941 120.400 0.111 0.000 2.697 547 D HA -0.237 4.403 4.640 -0.000 0.000 0.235 547 D C 0.230 176.564 176.300 0.056 0.000 1.167 547 D CA 1.226 55.276 54.000 0.085 0.000 0.656 547 D CB -0.457 40.405 40.800 0.103 0.000 1.025 547 D HN 0.955 nan 8.370 nan 0.000 0.419 548 E N -2.384 117.835 120.200 0.031 0.000 3.170 548 E HA -0.285 4.065 4.350 -0.000 0.000 0.284 548 E C 0.260 176.834 176.600 -0.042 0.000 0.967 548 E CA 1.275 57.675 56.400 -0.001 0.000 0.919 548 E CB -0.624 29.077 29.700 0.001 0.000 1.469 548 E HN 0.556 nan 8.360 nan 0.000 0.444 549 K N 0.073 120.430 120.400 -0.072 0.000 2.331 549 K HA 0.549 4.869 4.320 -0.000 0.000 0.238 549 K C -0.317 176.093 176.600 -0.318 0.000 1.058 549 K CA -0.725 55.419 56.287 -0.240 0.000 0.871 549 K CB 1.438 33.714 32.500 -0.375 0.000 1.292 549 K HN -0.054 nan 8.250 nan 0.000 0.470 550 E N 0.994 120.884 120.200 -0.517 0.000 2.256 550 E HA 0.352 4.702 4.350 -0.000 0.000 0.268 550 E C -1.385 174.863 176.600 -0.587 0.000 0.877 550 E CA -0.493 55.683 56.400 -0.373 0.000 0.757 550 E CB 1.528 31.117 29.700 -0.185 0.000 1.183 550 E HN 0.258 nan 8.360 nan 0.000 0.418 551 F N 1.097 121.049 119.950 0.002 0.000 2.532 551 F HA 0.281 4.808 4.527 -0.000 0.000 0.321 551 F C 0.322 176.124 175.800 0.002 0.000 1.089 551 F CA -1.022 56.980 58.000 0.002 0.000 0.926 551 F CB 1.802 40.803 39.000 0.003 0.000 1.168 551 F HN 0.103 nan 8.300 nan 0.000 0.459 552 Q N 2.974 122.888 119.800 0.190 0.000 2.466 552 Q HA 0.332 4.672 4.340 -0.000 0.000 0.242 552 Q C -0.828 175.236 176.000 0.106 0.000 1.046 552 Q CA -0.465 55.403 55.803 0.109 0.000 0.841 552 Q CB 1.732 30.509 28.738 0.065 0.000 1.193 552 Q HN 0.389 nan 8.270 nan 0.000 0.508 553 V N 5.463 125.431 119.914 0.089 0.000 2.455 553 V HA 0.241 4.361 4.120 -0.000 0.000 0.273 553 V C -1.881 174.236 176.094 0.038 0.000 1.045 553 V CA -1.369 60.965 62.300 0.056 0.000 0.976 553 V CB 0.737 32.583 31.823 0.038 0.000 0.993 553 V HN 0.496 nan 8.190 nan 0.000 0.475 554 P HA 0.461 nan 4.420 nan 0.000 0.284 554 P C -0.973 176.342 177.300 0.024 0.000 1.253 554 P CA -0.511 62.605 63.100 0.027 0.000 0.800 554 P CB 1.105 32.820 31.700 0.025 0.000 0.961 555 M N 1.892 121.505 119.600 0.023 0.000 2.149 555 M HA 0.457 4.937 4.480 -0.000 0.000 0.273 555 M C -0.737 175.576 176.300 0.022 0.000 0.972 555 M CA -0.652 54.660 55.300 0.020 0.000 0.984 555 M CB 2.565 35.171 32.600 0.011 0.000 1.699 555 M HN 0.269 nan 8.290 nan 0.000 0.462 556 A N 2.505 125.341 122.820 0.027 0.000 2.294 556 A HA 0.750 5.070 4.320 -0.000 0.000 0.316 556 A C -0.216 177.382 177.584 0.024 0.000 1.359 556 A CA -0.288 51.766 52.037 0.028 0.000 0.956 556 A CB 0.610 19.631 19.000 0.035 0.000 1.155 556 A HN 0.747 nan 8.150 nan 0.000 0.544 557 T N 0.221 114.787 114.554 0.019 0.000 2.843 557 T HA 0.566 4.916 4.350 -0.000 0.000 0.302 557 T C 0.604 175.313 174.700 0.016 0.000 1.232 557 T CA 0.371 62.480 62.100 0.015 0.000 1.009 557 T CB 1.481 70.355 68.868 0.010 0.000 1.254 557 T HN 0.874 nan 8.240 nan 0.000 0.504 558 T N -0.745 113.817 114.554 0.014 0.000 3.132 558 T HA 0.379 4.729 4.350 -0.000 0.000 0.274 558 T C 0.249 174.956 174.700 0.012 0.000 1.011 558 T CA -0.335 61.772 62.100 0.012 0.000 0.899 558 T CB -0.031 68.843 68.868 0.011 0.000 1.089 558 T HN 0.564 nan 8.240 nan 0.000 0.543 559 E N 1.551 121.759 120.200 0.014 0.000 2.130 559 E HA 0.499 4.849 4.350 -0.000 0.000 0.284 559 E C 0.545 177.157 176.600 0.019 0.000 1.018 559 E CA -0.746 55.665 56.400 0.017 0.000 0.817 559 E CB 0.514 30.228 29.700 0.023 0.000 1.078 559 E HN 0.487 nan 8.360 nan 0.000 0.396 560 G N 2.699 111.510 108.800 0.017 0.000 2.353 560 G HA2 0.024 3.984 3.960 -0.000 0.000 0.239 560 G HA3 0.024 3.984 3.960 -0.000 0.000 0.239 560 G C 0.523 175.437 174.900 0.023 0.000 1.295 560 G CA -0.029 45.081 45.100 0.017 0.000 0.884 560 G HN 0.943 nan 8.290 nan 0.000 0.537 561 C N 1.151 120.465 119.300 0.022 0.000 4.784 561 C HA -0.177 4.283 4.460 -0.000 0.000 0.261 561 C C 2.237 177.251 174.990 0.039 0.000 1.492 561 C CA 0.490 59.524 59.018 0.027 0.000 1.622 561 C CB -2.210 25.544 27.740 0.024 0.000 1.855 561 C HN 0.849 nan 8.230 nan 0.000 0.662 562 L N 1.187 122.435 121.223 0.041 0.000 2.044 562 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 562 L C 2.260 179.153 176.870 0.037 0.000 1.075 562 L CA 2.507 57.379 54.840 0.053 0.000 0.747 562 L CB -0.536 41.545 42.059 0.037 0.000 0.903 562 L HN 0.304 nan 8.230 nan 0.000 0.435 563 V N 0.193 120.122 119.914 0.025 0.000 2.307 563 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 563 V C 2.814 178.922 176.094 0.024 0.000 1.045 563 V CA 1.617 63.929 62.300 0.020 0.000 1.024 563 V CB -1.439 30.395 31.823 0.017 0.000 0.651 563 V HN 0.580 nan 8.190 nan 0.000 0.449 564 A N -0.637 122.197 122.820 0.024 0.000 1.933 564 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 564 A C 2.561 180.162 177.584 0.027 0.000 1.175 564 A CA 2.305 54.355 52.037 0.022 0.000 0.628 564 A CB -0.766 18.245 19.000 0.018 0.000 0.814 564 A HN 0.484 nan 8.150 nan 0.000 0.444 565 S N -1.029 114.694 115.700 0.037 0.000 2.368 565 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 565 S C 2.033 176.666 174.600 0.055 0.000 1.029 565 S CA 2.093 60.323 58.200 0.049 0.000 0.988 565 S CB -0.579 62.664 63.200 0.072 0.000 0.838 565 S HN 0.609 nan 8.310 nan 0.000 0.462 566 T N 1.848 116.434 114.554 0.052 0.000 2.833 566 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 566 T C 1.717 176.435 174.700 0.029 0.000 1.054 566 T CA 1.447 63.569 62.100 0.037 0.000 1.135 566 T CB -0.590 68.285 68.868 0.011 0.000 0.869 566 T HN 0.470 nan 8.240 nan 0.000 0.466 567 N N 1.055 119.771 118.700 0.027 0.000 2.188 567 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 567 N C 1.905 177.428 175.510 0.022 0.000 1.018 567 N CA 0.979 54.044 53.050 0.024 0.000 0.858 567 N CB -0.145 38.355 38.487 0.021 0.000 0.989 567 N HN 0.287 nan 8.380 nan 0.000 0.426 568 R N -0.554 119.959 120.500 0.023 0.000 2.096 568 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 568 R C 2.024 178.336 176.300 0.020 0.000 1.127 568 R CA 1.505 57.617 56.100 0.019 0.000 0.968 568 R CB -0.576 29.734 30.300 0.017 0.000 0.861 568 R HN 0.312 nan 8.270 nan 0.000 0.440 569 G N -0.031 108.785 108.800 0.027 0.000 2.408 569 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 569 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 569 G C 1.508 176.422 174.900 0.022 0.000 1.150 569 G CA 0.821 45.937 45.100 0.026 0.000 0.776 569 G HN 0.406 nan 8.290 nan 0.000 0.542 570 C N -0.086 119.229 119.300 0.025 0.000 2.425 570 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 570 C C 2.858 177.862 174.990 0.023 0.000 1.280 570 C CA 1.028 60.062 59.018 0.027 0.000 1.744 570 C CB -0.667 27.093 27.740 0.033 0.000 1.989 570 C HN 0.537 nan 8.230 nan 0.000 0.491 571 R N 1.662 122.174 120.500 0.019 0.000 2.066 571 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 571 R C 2.166 178.474 176.300 0.013 0.000 1.131 571 R CA 1.989 58.097 56.100 0.015 0.000 0.955 571 R CB -0.709 29.598 30.300 0.012 0.000 0.851 571 R HN 0.399 nan 8.270 nan 0.000 0.432 572 A N 0.451 123.278 122.820 0.012 0.000 1.940 572 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 572 A C 2.267 179.857 177.584 0.011 0.000 1.176 572 A CA 1.726 53.769 52.037 0.010 0.000 0.631 572 A CB -0.614 18.391 19.000 0.009 0.000 0.814 572 A HN 0.410 nan 8.150 nan 0.000 0.446 573 I N -0.723 119.855 120.570 0.012 0.000 2.233 573 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 573 I C 2.704 178.831 176.117 0.016 0.000 1.093 573 I CA 1.043 62.351 61.300 0.013 0.000 1.380 573 I CB -0.545 37.465 38.000 0.017 0.000 1.067 573 I HN 0.396 nan 8.210 nan 0.000 0.413 574 G N 0.924 109.734 108.800 0.017 0.000 2.422 574 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 574 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 574 G C 1.629 176.536 174.900 0.011 0.000 1.146 574 G CA 0.457 45.565 45.100 0.015 0.000 0.769 574 G HN 0.288 nan 8.290 nan 0.000 0.547 575 L N 0.752 121.981 121.223 0.010 0.000 2.492 575 L HA 0.173 4.513 4.340 -0.000 0.000 0.223 575 L C 2.642 179.519 176.870 0.011 0.000 1.132 575 L CA 0.422 55.267 54.840 0.009 0.000 0.850 575 L CB 0.022 42.085 42.059 0.008 0.000 0.966 575 L HN 0.295 nan 8.230 nan 0.000 0.454 576 G N -0.886 107.922 108.800 0.013 0.000 3.088 576 G HA2 0.277 4.237 3.960 -0.000 0.000 0.212 576 G HA3 0.277 4.237 3.960 -0.000 0.000 0.212 576 G C 1.222 176.133 174.900 0.019 0.000 1.173 576 G CA 0.456 45.566 45.100 0.016 0.000 0.779 576 G HN 0.444 nan 8.290 nan 0.000 0.540 577 G N -1.459 107.351 108.800 0.017 0.000 2.141 577 G HA2 0.320 4.280 3.960 -0.000 0.000 0.242 577 G HA3 0.320 4.280 3.960 -0.000 0.000 0.242 577 G C 0.836 175.748 174.900 0.020 0.000 0.982 577 G CA 0.453 45.563 45.100 0.017 0.000 0.662 577 G HN 2.103 nan 8.290 nan 0.000 0.527 578 G N -1.549 107.264 108.800 0.022 0.000 2.663 578 G HA2 0.514 4.474 3.960 -0.000 0.000 0.686 578 G HA3 0.514 4.474 3.960 -0.000 0.000 0.686 578 G C -0.006 174.912 174.900 0.030 0.000 1.288 578 G CA 0.742 45.858 45.100 0.027 0.000 0.836 578 G HN 2.243 nan 8.290 nan 0.000 0.584 579 A N -0.101 122.741 122.820 0.036 0.000 2.320 579 A HA 0.963 5.283 4.320 -0.000 0.000 0.334 579 A C 0.339 177.949 177.584 0.043 0.000 1.147 579 A CA 0.419 52.475 52.037 0.032 0.000 0.820 579 A CB 1.667 20.682 19.000 0.026 0.000 1.218 579 A HN 1.893 nan 8.150 nan 0.000 0.482 580 S N 0.262 115.985 115.700 0.039 0.000 2.526 580 S HA 0.782 5.252 4.470 -0.000 0.000 0.293 580 S C -0.328 174.293 174.600 0.035 0.000 1.092 580 S CA -0.362 57.864 58.200 0.043 0.000 0.980 580 S CB 1.602 64.829 63.200 0.046 0.000 1.048 580 S HN 1.345 nan 8.310 nan 0.000 0.483 581 S N 2.408 118.127 115.700 0.033 0.000 2.595 581 S HA 0.816 5.286 4.470 -0.000 0.000 0.281 581 S C -1.525 173.085 174.600 0.017 0.000 1.117 581 S CA -1.126 57.086 58.200 0.020 0.000 0.873 581 S CB 1.574 64.780 63.200 0.010 0.000 1.108 581 S HN 0.514 nan 8.310 nan 0.000 0.477 582 R N 1.038 121.543 120.500 0.007 0.000 2.564 582 R HA 0.452 4.792 4.340 -0.000 0.000 0.284 582 R C -1.495 174.801 176.300 -0.007 0.000 1.031 582 R CA -0.679 55.423 56.100 0.003 0.000 0.904 582 R CB 1.822 32.124 30.300 0.004 0.000 1.199 582 R HN 0.634 nan 8.270 nan 0.000 0.443 583 V N 5.287 125.196 119.914 -0.008 0.000 2.439 583 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 583 V C 1.676 177.760 176.094 -0.017 0.000 1.040 583 V CA 0.071 62.363 62.300 -0.014 0.000 1.002 583 V CB 0.626 32.441 31.823 -0.012 0.000 1.000 583 V HN 0.628 nan 8.190 nan 0.000 0.477 584 L N 3.929 125.136 121.223 -0.026 0.000 2.416 584 L HA 0.517 4.857 4.340 -0.000 0.000 0.216 584 L C 0.897 177.746 176.870 -0.035 0.000 1.098 584 L CA 0.768 55.589 54.840 -0.033 0.000 0.840 584 L CB -0.047 41.984 42.059 -0.047 0.000 0.981 584 L HN 0.765 nan 8.230 nan 0.000 0.462 585 A N -0.746 122.055 122.820 -0.032 0.000 2.601 585 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 585 A C -1.951 175.621 177.584 -0.019 0.000 1.075 585 A CA -0.429 51.591 52.037 -0.029 0.000 0.671 585 A CB 1.734 20.707 19.000 -0.043 0.000 1.277 585 A HN -0.055 nan 8.150 nan 0.000 0.417 586 D N -0.681 119.713 120.400 -0.010 0.000 2.738 586 D HA 0.550 5.190 4.640 -0.000 0.000 0.218 586 D C -0.615 175.693 176.300 0.013 0.000 1.345 586 D CA 1.058 55.058 54.000 0.000 0.000 0.943 586 D CB 1.507 42.308 40.800 0.001 0.000 1.514 586 D HN 1.684 nan 8.370 nan 0.000 0.585 587 G N 2.376 111.188 108.800 0.020 0.000 1.959 587 G HA2 0.373 4.333 3.960 -0.000 0.000 0.289 587 G HA3 0.373 4.333 3.960 -0.000 0.000 0.289 587 G C -0.845 174.085 174.900 0.050 0.000 1.705 587 G CA -0.928 44.196 45.100 0.041 0.000 0.913 587 G HN 0.372 nan 8.290 nan 0.000 0.686 588 M N 2.461 122.103 119.600 0.071 0.000 2.245 588 M HA 0.683 5.163 4.480 -0.000 0.000 0.330 588 M C 0.851 177.219 176.300 0.114 0.000 1.098 588 M CA -0.014 55.336 55.300 0.083 0.000 1.172 588 M CB 0.742 33.394 32.600 0.086 0.000 1.467 588 M HN 0.930 nan 8.290 nan 0.000 0.454 589 T N 2.046 116.668 114.554 0.113 0.000 2.916 589 T HA 0.856 5.206 4.350 -0.000 0.000 0.292 589 T C -0.952 173.853 174.700 0.175 0.000 1.064 589 T CA -1.056 61.132 62.100 0.146 0.000 1.011 589 T CB 1.650 70.576 68.868 0.097 0.000 1.152 589 T HN 0.836 nan 8.240 nan 0.000 0.510 590 R N -0.190 120.458 120.500 0.246 0.000 2.564 590 R HA 0.646 4.986 4.340 -0.000 0.000 0.284 590 R C -0.544 175.967 176.300 0.353 0.000 1.031 590 R CA -0.371 55.883 56.100 0.257 0.000 0.904 590 R CB 1.749 32.190 30.300 0.235 0.000 1.199 590 R HN 1.101 nan 8.270 nan 0.000 0.443 591 G N 5.129 114.120 108.800 0.319 0.000 4.519 591 G HA2 0.319 4.279 3.960 -0.000 0.000 0.336 591 G HA3 0.319 4.279 3.960 -0.000 0.000 0.336 591 G C -2.580 172.553 174.900 0.388 0.000 1.491 591 G CA -1.215 44.131 45.100 0.411 0.000 1.008 591 G HN 0.465 nan 8.290 nan 0.000 0.515 592 P HA 0.177 nan 4.420 nan 0.000 0.272 592 P C -0.181 177.215 177.300 0.160 0.000 1.230 592 P CA -0.163 63.081 63.100 0.240 0.000 0.788 592 P CB 2.378 34.219 31.700 0.234 0.000 0.949 593 V N 3.556 123.492 119.914 0.037 0.000 2.417 593 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 593 V C -0.185 175.811 176.094 -0.163 0.000 1.024 593 V CA -0.698 61.459 62.300 -0.238 0.000 0.861 593 V CB 1.365 32.996 31.823 -0.321 0.000 0.985 593 V HN 0.453 nan 8.190 nan 0.000 0.436 594 V N 5.635 125.424 119.914 -0.208 0.000 2.919 594 V HA 0.793 4.913 4.120 -0.000 0.000 0.316 594 V C -0.624 175.371 176.094 -0.165 0.000 1.077 594 V CA -0.984 61.245 62.300 -0.119 0.000 0.977 594 V CB 2.208 34.001 31.823 -0.050 0.000 1.039 594 V HN 0.874 nan 8.190 nan 0.000 0.441 595 R N 3.246 123.685 120.500 -0.101 0.000 2.534 595 R HA 0.651 4.991 4.340 -0.000 0.000 0.301 595 R C -1.425 174.830 176.300 -0.074 0.000 0.961 595 R CA -0.755 55.288 56.100 -0.096 0.000 0.871 595 R CB 2.004 32.265 30.300 -0.065 0.000 1.170 595 R HN 0.601 nan 8.270 nan 0.000 0.446 596 L N 3.090 124.262 121.223 -0.084 0.000 2.332 596 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 596 L C -1.363 175.479 176.870 -0.047 0.000 1.016 596 L CA -2.358 52.438 54.840 -0.072 0.000 0.809 596 L CB 1.309 43.307 42.059 -0.100 0.000 1.280 596 L HN 0.219 nan 8.230 nan 0.000 0.447 597 P HA -0.082 nan 4.420 nan 0.000 0.215 597 P C -0.230 177.058 177.300 -0.021 0.000 1.157 597 P CA 1.595 64.683 63.100 -0.020 0.000 0.874 597 P CB 0.324 32.017 31.700 -0.012 0.000 0.790 598 R N -2.723 117.762 120.500 -0.025 0.000 2.867 598 R HA 0.624 4.964 4.340 -0.000 0.000 0.268 598 R C 0.985 177.265 176.300 -0.032 0.000 1.014 598 R CA -0.450 55.636 56.100 -0.022 0.000 0.946 598 R CB 0.888 31.180 30.300 -0.013 0.000 1.208 598 R HN -0.207 nan 8.270 nan 0.000 0.477 599 A N 0.367 123.171 122.820 -0.027 0.000 1.978 599 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 599 A C 1.692 179.257 177.584 -0.031 0.000 1.170 599 A CA 1.504 53.522 52.037 -0.031 0.000 0.636 599 A CB -0.751 18.236 19.000 -0.021 0.000 0.810 599 A HN 0.785 nan 8.150 nan 0.000 0.448 600 C N -0.303 118.985 119.300 -0.020 0.000 2.422 600 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 600 C C 2.189 177.168 174.990 -0.019 0.000 1.305 600 C CA 1.016 60.026 59.018 -0.013 0.000 1.757 600 C CB -1.009 26.730 27.740 -0.002 0.000 1.962 600 C HN 0.611 nan 8.230 nan 0.000 0.499 601 D N 0.954 121.336 120.400 -0.030 0.000 2.194 601 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 601 D C 2.291 178.520 176.300 -0.119 0.000 0.964 601 D CA 1.600 55.571 54.000 -0.048 0.000 0.846 601 D CB -0.513 40.265 40.800 -0.036 0.000 0.962 601 D HN 0.614 nan 8.370 nan 0.000 0.490 602 S N 1.235 116.869 115.700 -0.110 0.000 2.368 602 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 602 S C 2.251 176.773 174.600 -0.129 0.000 1.030 602 S CA 1.126 59.241 58.200 -0.143 0.000 0.999 602 S CB -0.393 62.739 63.200 -0.114 0.000 0.844 602 S HN 0.222 nan 8.310 nan 0.000 0.459 603 A N 1.754 124.526 122.820 -0.080 0.000 1.940 603 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 603 A C 2.218 179.778 177.584 -0.040 0.000 1.176 603 A CA 1.658 53.664 52.037 -0.051 0.000 0.631 603 A CB -0.845 18.139 19.000 -0.026 0.000 0.814 603 A HN 0.679 nan 8.150 nan 0.000 0.446 604 E N -0.258 119.916 120.200 -0.044 0.000 2.051 604 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 604 E C 1.927 178.496 176.600 -0.053 0.000 0.991 604 E CA 1.487 57.892 56.400 0.008 0.000 0.799 604 E CB -0.101 29.633 29.700 0.056 0.000 0.748 604 E HN 0.357 nan 8.360 nan 0.000 0.449 605 V N 1.675 121.389 119.914 -0.333 0.000 2.407 605 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 605 V C 2.498 178.514 176.094 -0.130 0.000 1.055 605 V CA 1.853 63.810 62.300 -0.572 0.000 1.049 605 V CB -0.500 30.856 31.823 -0.779 0.000 0.662 605 V HN 0.250 nan 8.190 nan 0.000 0.455 606 K N 0.483 120.830 120.400 -0.088 0.000 2.001 606 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 606 K C 2.250 178.864 176.600 0.024 0.000 1.048 606 K CA 1.589 57.855 56.287 -0.035 0.000 0.932 606 K CB -0.337 32.128 32.500 -0.058 0.000 0.715 606 K HN 0.400 nan 8.250 nan 0.000 0.437 607 A N 0.474 123.320 122.820 0.042 0.000 1.940 607 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 607 A C 1.924 179.580 177.584 0.120 0.000 1.176 607 A CA 1.527 53.602 52.037 0.064 0.000 0.631 607 A CB -1.052 17.990 19.000 0.070 0.000 0.814 607 A HN 0.726 nan 8.150 nan 0.000 0.446 608 W N 0.388 121.698 121.300 0.016 0.000 2.388 608 W HA -0.089 4.571 4.660 -0.000 0.000 0.294 608 W C 1.649 178.194 176.519 0.042 0.000 1.212 608 W CA 1.710 59.099 57.345 0.073 0.000 1.271 608 W CB -0.158 29.439 29.460 0.227 0.000 1.126 608 W HN 0.255 nan 8.180 nan 0.000 0.535 609 L N 0.220 121.608 121.223 0.274 0.000 2.217 609 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 609 L C 1.982 178.834 176.870 -0.031 0.000 1.107 609 L CA 1.307 56.229 54.840 0.137 0.000 0.783 609 L CB -0.624 41.531 42.059 0.160 0.000 0.919 609 L HN -0.017 nan 8.230 nan 0.000 0.442 610 E N -0.601 119.566 120.200 -0.055 0.000 2.435 610 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 610 E C 0.730 177.261 176.600 -0.115 0.000 1.029 610 E CA 0.310 56.650 56.400 -0.101 0.000 0.865 610 E CB 0.157 29.814 29.700 -0.072 0.000 0.833 610 E HN 0.470 nan 8.360 nan 0.000 0.510 611 T N -0.862 113.601 114.554 -0.152 0.000 2.918 611 T HA 0.028 4.378 4.350 -0.000 0.000 0.302 611 T C 1.482 176.094 174.700 -0.147 0.000 1.045 611 T CA -0.031 61.969 62.100 -0.167 0.000 1.114 611 T CB 1.641 70.362 68.868 -0.245 0.000 0.965 611 T HN 0.022 nan 8.240 nan 0.000 0.540 612 S N 1.237 116.882 115.700 -0.091 0.000 2.399 612 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 612 S C 1.737 176.299 174.600 -0.064 0.000 1.022 612 S CA 0.976 59.160 58.200 -0.027 0.000 0.983 612 S CB -0.534 62.655 63.200 -0.018 0.000 0.803 612 S HN 0.902 nan 8.310 nan 0.000 0.480 613 E N 1.645 121.752 120.200 -0.156 0.000 2.158 613 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 613 E C 2.188 178.569 176.600 -0.366 0.000 0.982 613 E CA 1.049 57.334 56.400 -0.192 0.000 0.823 613 E CB -1.104 28.505 29.700 -0.151 0.000 0.766 613 E HN 0.577 nan 8.360 nan 0.000 0.468 614 G N 0.946 109.344 108.800 -0.670 0.000 2.394 614 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 614 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 614 G C 1.337 175.850 174.900 -0.645 0.000 1.165 614 G CA 0.608 44.893 45.100 -1.359 0.000 0.784 614 G HN 0.270 nan 8.290 nan 0.000 0.535 615 F N 2.743 122.435 119.950 -0.429 0.000 2.126 615 F HA 0.009 4.536 4.527 0.000 0.000 0.299 615 F C 2.723 178.460 175.800 -0.104 0.000 1.096 615 F CA 1.079 58.964 58.000 -0.191 0.000 1.255 615 F CB -0.541 38.371 39.000 -0.147 0.000 0.997 615 F HN 0.228 nan 8.300 nan 0.000 0.479 616 A N -0.131 122.523 122.820 -0.277 0.000 1.908 616 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 616 A C 2.373 179.836 177.584 -0.201 0.000 1.181 616 A CA 2.119 53.982 52.037 -0.290 0.000 0.627 616 A CB -1.421 17.497 19.000 -0.137 0.000 0.818 616 A HN 0.285 nan 8.150 nan 0.000 0.445 617 V N 0.383 120.222 119.914 -0.124 0.000 2.358 617 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 617 V C 2.421 178.561 176.094 0.077 0.000 1.047 617 V CA 1.663 63.976 62.300 0.021 0.000 1.035 617 V CB -0.598 31.284 31.823 0.100 0.000 0.658 617 V HN 0.508 nan 8.190 nan 0.000 0.452 618 I N 0.274 120.886 120.570 0.071 0.000 2.202 618 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 618 I C 2.411 178.581 176.117 0.089 0.000 1.091 618 I CA 1.688 63.094 61.300 0.177 0.000 1.368 618 I CB -1.221 36.951 38.000 0.286 0.000 1.058 618 I HN 0.368 nan 8.210 nan 0.000 0.410 619 K N 1.098 121.377 120.400 -0.201 0.000 2.147 619 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 619 K C 2.075 178.657 176.600 -0.031 0.000 1.049 619 K CA 1.713 57.852 56.287 -0.247 0.000 0.936 619 K CB 0.002 32.069 32.500 -0.721 0.000 0.722 619 K HN 0.350 nan 8.250 nan 0.000 0.446 620 E N -0.013 120.169 120.200 -0.029 0.000 2.047 620 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 620 E C 1.800 178.446 176.600 0.076 0.000 0.987 620 E CA 1.141 57.556 56.400 0.024 0.000 0.799 620 E CB -0.198 29.515 29.700 0.021 0.000 0.752 620 E HN 0.399 nan 8.360 nan 0.000 0.449 621 A N 0.433 123.318 122.820 0.109 0.000 1.902 621 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 621 A C 2.058 179.713 177.584 0.119 0.000 1.181 621 A CA 1.369 53.475 52.037 0.114 0.000 0.623 621 A CB -0.935 18.153 19.000 0.147 0.000 0.818 621 A HN 0.528 nan 8.150 nan 0.000 0.443 622 F N 1.046 121.018 119.950 0.036 0.000 2.084 622 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 622 F C 1.638 177.453 175.800 0.025 0.000 1.111 622 F CA 2.109 60.130 58.000 0.034 0.000 1.224 622 F CB -0.099 38.956 39.000 0.093 0.000 0.991 622 F HN 0.225 nan 8.300 nan 0.000 0.471 623 D N -0.415 120.171 120.400 0.310 0.000 2.310 623 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 623 D C 2.388 178.721 176.300 0.055 0.000 0.965 623 D CA 1.236 55.354 54.000 0.198 0.000 0.879 623 D CB -0.476 40.416 40.800 0.153 0.000 0.921 623 D HN 0.363 nan 8.370 nan 0.000 0.510 624 S N -0.487 115.226 115.700 0.022 0.000 2.515 624 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 624 S C 1.855 176.426 174.600 -0.049 0.000 0.987 624 S CA 1.236 59.430 58.200 -0.011 0.000 0.936 624 S CB -0.532 62.668 63.200 -0.001 0.000 0.766 624 S HN 0.298 nan 8.310 nan 0.000 0.528 625 T N -1.486 113.013 114.554 -0.092 0.000 3.067 625 T HA 0.274 4.624 4.350 -0.000 0.000 0.261 625 T C 0.679 175.321 174.700 -0.097 0.000 1.110 625 T CA 0.439 62.467 62.100 -0.121 0.000 1.113 625 T CB -0.190 68.547 68.868 -0.217 0.000 0.917 625 T HN 0.454 nan 8.240 nan 0.000 0.499 626 S N 0.399 116.051 115.700 -0.080 0.000 2.558 626 S HA 0.320 4.790 4.470 -0.000 0.000 0.277 626 S C 0.656 175.192 174.600 -0.108 0.000 1.143 626 S CA -0.872 57.283 58.200 -0.074 0.000 0.865 626 S CB 1.382 64.578 63.200 -0.007 0.000 1.102 626 S HN 0.406 nan 8.310 nan 0.000 0.454 627 R N 1.854 122.192 120.500 -0.269 0.000 2.189 627 R HA 0.015 4.355 4.340 -0.000 0.000 0.223 627 R C 0.773 176.870 176.300 -0.338 0.000 1.092 627 R CA 1.554 57.437 56.100 -0.363 0.000 0.989 627 R CB -0.626 29.363 30.300 -0.519 0.000 0.876 627 R HN 0.624 nan 8.270 nan 0.000 0.457 628 F N 1.784 121.756 119.950 0.036 0.000 2.619 628 F HA 0.304 4.831 4.527 0.000 0.000 0.293 628 F C 1.424 177.279 175.800 0.092 0.000 1.119 628 F CA -0.192 57.840 58.000 0.053 0.000 1.445 628 F CB 0.059 39.086 39.000 0.045 0.000 1.119 628 F HN 0.002 nan 8.300 nan 0.000 0.573 629 A N 2.038 125.008 122.820 0.250 0.000 2.537 629 A HA 0.178 4.498 4.320 -0.000 0.000 0.260 629 A C 0.448 178.205 177.584 0.288 0.000 1.082 629 A CA 0.183 52.407 52.037 0.312 0.000 0.765 629 A CB -0.337 18.798 19.000 0.225 0.000 1.019 629 A HN 0.451 nan 8.150 nan 0.000 0.507 630 R N 3.611 124.280 120.500 0.281 0.000 2.576 630 R HA 0.360 4.700 4.340 -0.000 0.000 0.283 630 R C -1.347 175.020 176.300 0.112 0.000 1.493 630 R CA -0.718 55.488 56.100 0.177 0.000 1.170 630 R CB 0.466 30.846 30.300 0.134 0.000 1.189 630 R HN 0.636 nan 8.270 nan 0.000 0.542 631 L N 3.765 125.010 121.223 0.037 0.000 2.477 631 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 631 L C -0.141 176.784 176.870 0.091 0.000 1.157 631 L CA 0.907 55.665 54.840 -0.136 0.000 0.889 631 L CB 0.842 42.731 42.059 -0.283 0.000 1.158 631 L HN 0.645 nan 8.230 nan 0.000 0.473 632 Q N 3.549 123.391 119.800 0.070 0.000 2.222 632 Q HA 0.314 4.654 4.340 -0.000 0.000 0.211 632 Q C -0.264 175.783 176.000 0.077 0.000 1.013 632 Q CA -0.899 54.962 55.803 0.096 0.000 0.993 632 Q CB 0.630 29.380 28.738 0.021 0.000 1.151 632 Q HN 0.470 nan 8.270 nan 0.000 0.544 633 K N 0.673 121.013 120.400 -0.101 0.000 2.524 633 K HA -0.032 4.288 4.320 -0.000 0.000 0.279 633 K C -0.717 175.711 176.600 -0.287 0.000 0.993 633 K CA -0.132 55.925 56.287 -0.383 0.000 1.030 633 K CB 0.159 32.486 32.500 -0.287 0.000 0.891 633 K HN 0.193 nan 8.250 nan 0.000 0.488 634 L N 3.233 124.205 121.223 -0.417 0.000 2.331 634 L HA 0.119 4.459 4.340 -0.000 0.000 0.278 634 L C -0.257 176.549 176.870 -0.106 0.000 1.106 634 L CA 0.090 54.787 54.840 -0.238 0.000 0.824 634 L CB 0.416 42.326 42.059 -0.248 0.000 1.142 634 L HN 0.494 nan 8.230 nan 0.000 0.443 635 H N 1.930 120.922 119.070 -0.130 0.000 2.476 635 H HA 0.667 5.223 4.556 0.000 0.000 0.328 635 H C -0.545 174.815 175.328 0.054 0.000 1.073 635 H CA -0.336 55.689 56.048 -0.038 0.000 1.229 635 H CB 1.024 30.776 29.762 -0.016 0.000 1.432 635 H HN 0.730 nan 8.280 nan 0.000 0.477 636 T N 1.204 115.527 114.554 -0.384 0.000 2.901 636 T HA 0.674 5.024 4.350 -0.000 0.000 0.293 636 T C -0.717 173.797 174.700 -0.310 0.000 1.084 636 T CA -1.083 60.870 62.100 -0.244 0.000 1.008 636 T CB 1.724 70.498 68.868 -0.155 0.000 1.170 636 T HN 0.464 nan 8.240 nan 0.000 0.509 637 S N 0.265 115.828 115.700 -0.228 0.000 2.562 637 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 637 S C -1.270 173.275 174.600 -0.091 0.000 1.160 637 S CA -0.778 57.306 58.200 -0.193 0.000 0.933 637 S CB 0.617 63.630 63.200 -0.312 0.000 1.100 637 S HN 0.726 nan 8.310 nan 0.000 0.468 638 I N 3.076 123.616 120.570 -0.051 0.000 2.437 638 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 638 I C 0.132 176.265 176.117 0.026 0.000 0.984 638 I CA -0.544 60.746 61.300 -0.016 0.000 1.214 638 I CB 1.758 39.735 38.000 -0.039 0.000 1.365 638 I HN 0.729 nan 8.210 nan 0.000 0.469 639 A N 5.000 127.863 122.820 0.070 0.000 2.815 639 A HA 0.683 5.003 4.320 -0.000 0.000 0.318 639 A C 0.341 177.946 177.584 0.036 0.000 1.186 639 A CA 0.127 52.206 52.037 0.070 0.000 0.754 639 A CB 0.319 19.406 19.000 0.144 0.000 1.151 639 A HN 1.077 nan 8.150 nan 0.000 0.452 640 G N 2.898 111.702 108.800 0.008 0.000 2.536 640 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.280 640 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.280 640 G C 1.070 175.954 174.900 -0.026 0.000 1.152 640 G CA 0.738 45.835 45.100 -0.006 0.000 0.970 640 G HN 1.524 nan 8.290 nan 0.000 0.549 641 R N 1.281 121.762 120.500 -0.033 0.000 2.297 641 R HA 0.147 4.487 4.340 -0.000 0.000 0.197 641 R C 0.231 176.477 176.300 -0.091 0.000 0.943 641 R CA 0.496 56.563 56.100 -0.055 0.000 1.038 641 R CB -0.295 29.979 30.300 -0.044 0.000 0.957 641 R HN 0.401 nan 8.270 nan 0.000 0.484 642 N N 1.799 120.439 118.700 -0.099 0.000 2.518 642 N HA 0.127 4.867 4.740 -0.000 0.000 0.266 642 N C -0.999 174.362 175.510 -0.248 0.000 1.196 642 N CA -0.232 52.689 53.050 -0.216 0.000 0.947 642 N CB 1.349 39.702 38.487 -0.224 0.000 1.098 642 N HN 0.104 nan 8.380 nan 0.000 0.450 643 L N 2.763 123.764 121.223 -0.370 0.000 2.376 643 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 643 L C -1.705 174.888 176.870 -0.462 0.000 0.987 643 L CA -0.698 53.959 54.840 -0.305 0.000 0.828 643 L CB 0.718 42.657 42.059 -0.200 0.000 1.249 643 L HN 0.374 nan 8.230 nan 0.000 0.409 644 Y N 5.731 125.876 120.300 -0.259 0.000 2.326 644 Y HA 0.623 5.173 4.550 0.001 0.000 0.337 644 Y C -0.051 175.728 175.900 -0.201 0.000 1.023 644 Y CA -0.391 57.518 58.100 -0.317 0.000 1.143 644 Y CB 1.170 39.131 38.460 -0.832 0.000 1.183 644 Y HN 0.403 nan 8.280 nan 0.000 0.485 645 I N 4.060 124.702 120.570 0.120 0.000 2.410 645 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 645 I C -0.294 175.924 176.117 0.167 0.000 1.009 645 I CA -0.806 60.527 61.300 0.054 0.000 1.111 645 I CB 1.721 39.701 38.000 -0.033 0.000 1.262 645 I HN 0.464 nan 8.210 nan 0.000 0.443 646 R N 6.206 126.781 120.500 0.125 0.000 2.280 646 R HA 0.430 4.770 4.340 -0.000 0.000 0.326 646 R C -1.293 175.004 176.300 -0.005 0.000 1.080 646 R CA -0.592 55.612 56.100 0.173 0.000 1.002 646 R CB 0.403 30.809 30.300 0.178 0.000 1.136 646 R HN 0.366 nan 8.270 nan 0.000 0.509 647 F N 2.502 122.528 119.950 0.126 0.000 2.438 647 F HA 0.182 4.709 4.527 -0.000 0.000 0.356 647 F C 0.706 176.513 175.800 0.013 0.000 1.099 647 F CA 0.169 58.190 58.000 0.035 0.000 1.185 647 F CB 1.090 40.151 39.000 0.102 0.000 1.115 647 F HN 0.354 nan 8.300 nan 0.000 0.526 648 Q N 2.694 122.538 119.800 0.075 0.000 2.356 648 Q HA 0.645 4.985 4.340 -0.000 0.000 0.270 648 Q C -1.117 174.891 176.000 0.013 0.000 1.058 648 Q CA -0.584 55.256 55.803 0.060 0.000 0.802 648 Q CB 2.053 30.807 28.738 0.027 0.000 1.303 648 Q HN 0.725 nan 8.270 nan 0.000 0.444 649 S N 2.848 118.601 115.700 0.088 0.000 2.552 649 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 649 S C -1.158 173.528 174.600 0.142 0.000 1.150 649 S CA -0.837 57.434 58.200 0.118 0.000 0.849 649 S CB 1.221 64.547 63.200 0.209 0.000 1.113 649 S HN 0.758 nan 8.310 nan 0.000 0.458 650 R N 1.109 121.684 120.500 0.125 0.000 2.905 650 R HA 0.317 4.657 4.340 -0.000 0.000 0.273 650 R C 0.528 176.907 176.300 0.132 0.000 1.033 650 R CA 0.689 56.850 56.100 0.102 0.000 1.182 650 R CB 0.181 30.538 30.300 0.093 0.000 1.097 650 R HN 0.863 nan 8.270 nan 0.000 0.504 651 S N -1.218 114.509 115.700 0.046 0.000 3.041 651 S HA 0.245 4.715 4.470 -0.000 0.000 0.250 651 S C 0.672 175.091 174.600 -0.301 0.000 0.898 651 S CA -0.134 58.069 58.200 0.005 0.000 1.100 651 S CB 0.607 63.818 63.200 0.017 0.000 1.149 651 S HN 1.117 nan 8.310 nan 0.000 0.540 652 G N 2.965 111.478 108.800 -0.479 0.000 2.561 652 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.289 652 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.289 652 G C 0.058 174.688 174.900 -0.450 0.000 1.169 652 G CA 0.685 45.227 45.100 -0.929 0.000 0.980 652 G HN 0.473 nan 8.290 nan 0.000 0.550 653 D N 1.862 122.006 120.400 -0.428 0.000 2.369 653 D HA 0.428 5.068 4.640 -0.000 0.000 0.211 653 D C 1.382 177.575 176.300 -0.178 0.000 1.077 653 D CA 0.717 54.582 54.000 -0.225 0.000 0.842 653 D CB 0.387 41.087 40.800 -0.166 0.000 0.947 653 D HN 0.759 nan 8.370 nan 0.000 0.509 654 A N 1.297 123.996 122.820 -0.202 0.000 2.386 654 A HA 0.126 4.446 4.320 -0.000 0.000 0.248 654 A C 1.435 178.966 177.584 -0.089 0.000 1.082 654 A CA -0.303 51.663 52.037 -0.119 0.000 0.789 654 A CB 0.772 19.717 19.000 -0.090 0.000 1.025 654 A HN 0.026 nan 8.150 nan 0.000 0.490 655 M N 1.228 120.789 119.600 -0.065 0.000 2.108 655 M HA -0.056 4.424 4.480 -0.000 0.000 0.261 655 M C 1.312 177.605 176.300 -0.012 0.000 1.066 655 M CA 2.738 58.012 55.300 -0.044 0.000 1.107 655 M CB -0.661 31.913 32.600 -0.043 0.000 1.356 655 M HN 1.649 nan 8.290 nan 0.000 0.406 656 G N -1.006 107.793 108.800 -0.003 0.000 2.184 656 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.206 656 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.206 656 G C 0.806 175.736 174.900 0.049 0.000 0.995 656 G CA 0.470 45.586 45.100 0.027 0.000 0.651 656 G HN 0.367 nan 8.290 nan 0.000 0.511 657 M N 0.575 120.199 119.600 0.039 0.000 2.086 657 M HA -0.041 4.439 4.480 -0.000 0.000 0.261 657 M C 2.307 178.631 176.300 0.040 0.000 1.067 657 M CA 1.750 57.079 55.300 0.049 0.000 1.116 657 M CB -0.885 31.740 32.600 0.042 0.000 1.348 657 M HN 0.299 nan 8.290 nan 0.000 0.407 658 N N -0.214 118.500 118.700 0.024 0.000 2.244 658 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 658 N C 1.638 177.145 175.510 -0.004 0.000 1.016 658 N CA 0.901 53.957 53.050 0.010 0.000 0.866 658 N CB -0.310 38.181 38.487 0.007 0.000 0.980 658 N HN 0.316 nan 8.380 nan 0.000 0.430 659 M N 0.599 120.205 119.600 0.010 0.000 2.123 659 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 659 M C 1.436 177.709 176.300 -0.046 0.000 1.069 659 M CA 1.045 56.342 55.300 -0.004 0.000 1.133 659 M CB -0.203 32.429 32.600 0.052 0.000 1.356 659 M HN -0.056 nan 8.290 nan 0.000 0.415 660 I N -0.076 120.518 120.570 0.041 0.000 2.394 660 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 660 I C 2.278 178.409 176.117 0.023 0.000 1.136 660 I CA 0.951 62.328 61.300 0.127 0.000 1.425 660 I CB -1.514 36.631 38.000 0.242 0.000 1.079 660 I HN 0.247 nan 8.210 nan 0.000 0.425 661 S N 0.568 116.266 115.700 -0.003 0.000 2.371 661 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 661 S C 2.011 176.550 174.600 -0.102 0.000 1.029 661 S CA 1.008 59.191 58.200 -0.028 0.000 0.978 661 S CB -0.088 63.111 63.200 -0.001 0.000 0.833 661 S HN 0.393 nan 8.310 nan 0.000 0.466 662 K N 1.104 121.430 120.400 -0.125 0.000 2.032 662 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 662 K C 2.160 178.594 176.600 -0.276 0.000 1.048 662 K CA 1.432 57.624 56.287 -0.159 0.000 0.927 662 K CB -0.546 31.874 32.500 -0.133 0.000 0.712 662 K HN 0.382 nan 8.250 nan 0.000 0.441 663 G N -0.553 107.953 108.800 -0.489 0.000 2.448 663 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 663 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 663 G C 1.332 175.843 174.900 -0.647 0.000 1.135 663 G CA 1.053 45.582 45.100 -0.952 0.000 0.784 663 G HN 0.315 nan 8.290 nan 0.000 0.543 664 T N 0.587 114.911 114.554 -0.383 0.000 2.812 664 T HA -0.026 4.324 4.350 -0.000 0.000 0.264 664 T C 2.161 176.676 174.700 -0.309 0.000 1.042 664 T CA 1.274 63.094 62.100 -0.467 0.000 1.140 664 T CB -0.087 68.567 68.868 -0.357 0.000 0.870 664 T HN 0.408 nan 8.240 nan 0.000 0.445 665 E N 0.631 120.720 120.200 -0.185 0.000 2.077 665 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 665 E C 2.233 178.791 176.600 -0.071 0.000 0.989 665 E CA 1.067 57.407 56.400 -0.100 0.000 0.800 665 E CB -0.047 29.604 29.700 -0.081 0.000 0.746 665 E HN 0.224 nan 8.360 nan 0.000 0.452 666 K N 0.476 120.819 120.400 -0.095 0.000 2.148 666 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 666 K C 1.781 178.398 176.600 0.027 0.000 1.050 666 K CA 1.083 57.343 56.287 -0.044 0.000 0.942 666 K CB -0.043 32.409 32.500 -0.080 0.000 0.724 666 K HN 0.094 nan 8.250 nan 0.000 0.446 667 A N 0.304 123.144 122.820 0.033 0.000 1.929 667 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 667 A C 1.994 179.708 177.584 0.216 0.000 1.176 667 A CA 1.084 53.228 52.037 0.178 0.000 0.628 667 A CB -0.472 18.690 19.000 0.271 0.000 0.816 667 A HN 0.278 nan 8.150 nan 0.000 0.444 668 L N -1.066 120.238 121.223 0.134 0.000 2.217 668 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 668 L C 2.767 179.741 176.870 0.174 0.000 1.107 668 L CA 1.045 55.995 54.840 0.183 0.000 0.783 668 L CB -0.363 41.773 42.059 0.128 0.000 0.919 668 L HN 0.389 nan 8.230 nan 0.000 0.442 669 S N 0.125 115.892 115.700 0.112 0.000 2.368 669 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 669 S C 2.037 176.733 174.600 0.160 0.000 1.030 669 S CA 1.572 59.828 58.200 0.094 0.000 0.999 669 S CB -0.009 63.213 63.200 0.036 0.000 0.844 669 S HN 0.198 nan 8.310 nan 0.000 0.459 670 K N 1.194 121.704 120.400 0.184 0.000 2.097 670 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 670 K C 1.870 178.672 176.600 0.336 0.000 1.050 670 K CA 1.001 57.437 56.287 0.248 0.000 0.938 670 K CB -0.784 31.873 32.500 0.262 0.000 0.718 670 K HN 0.321 nan 8.250 nan 0.000 0.442 671 L N 0.543 121.953 121.223 0.312 0.000 2.131 671 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 671 L C 2.226 179.261 176.870 0.276 0.000 1.092 671 L CA 1.846 56.860 54.840 0.290 0.000 0.759 671 L CB -0.664 41.561 42.059 0.276 0.000 0.903 671 L HN 0.443 nan 8.230 nan 0.000 0.435 672 H N -0.307 118.855 119.070 0.154 0.000 2.457 672 H HA -0.101 4.455 4.556 -0.000 0.000 0.294 672 H C 1.820 177.172 175.328 0.039 0.000 1.064 672 H CA 1.575 57.683 56.048 0.100 0.000 1.330 672 H CB 0.429 30.229 29.762 0.063 0.000 1.395 672 H HN 0.546 nan 8.280 nan 0.000 0.541 673 E N -0.451 119.829 120.200 0.134 0.000 2.150 673 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 673 E C 1.438 177.857 176.600 -0.302 0.000 0.985 673 E CA 0.939 57.299 56.400 -0.067 0.000 0.814 673 E CB 0.028 29.664 29.700 -0.107 0.000 0.752 673 E HN 0.548 nan 8.360 nan 0.000 0.466 674 Y N -1.331 118.784 120.300 -0.308 0.000 2.517 674 Y HA 0.075 4.625 4.550 0.000 0.000 0.281 674 Y C 0.322 175.563 175.900 -1.098 0.000 1.125 674 Y CA 0.377 58.042 58.100 -0.725 0.000 1.283 674 Y CB 0.524 38.336 38.460 -1.081 0.000 1.042 674 Y HN -0.096 nan 8.280 nan 0.000 0.547 675 F N 0.340 120.166 119.950 -0.207 0.000 2.794 675 F HA 0.338 4.865 4.527 0.000 0.000 0.353 675 F C -2.118 173.446 175.800 -0.393 0.000 1.371 675 F CA -2.136 55.711 58.000 -0.255 0.000 1.173 675 F CB 1.132 39.984 39.000 -0.247 0.000 1.693 675 F HN -0.190 nan 8.300 nan 0.000 0.606 676 P HA -0.094 nan 4.420 nan 0.000 0.234 676 P C 0.926 178.035 177.300 -0.318 0.000 1.167 676 P CA 1.093 63.920 63.100 -0.454 0.000 0.763 676 P CB 0.446 32.051 31.700 -0.159 0.000 0.835 677 E N -0.604 119.500 120.200 -0.159 0.000 2.358 677 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 677 E C 1.167 177.725 176.600 -0.070 0.000 1.010 677 E CA -0.040 56.316 56.400 -0.073 0.000 0.856 677 E CB -0.519 29.165 29.700 -0.026 0.000 0.795 677 E HN 0.379 nan 8.360 nan 0.000 0.504 678 M N 1.466 120.989 119.600 -0.129 0.000 2.248 678 M HA -0.049 4.431 4.480 -0.000 0.000 0.345 678 M C 0.047 176.377 176.300 0.049 0.000 1.243 678 M CA 0.515 55.777 55.300 -0.063 0.000 1.090 678 M CB 0.540 33.102 32.600 -0.062 0.000 1.683 678 M HN -0.174 nan 8.290 nan 0.000 0.450 679 Q N 5.415 125.247 119.800 0.053 0.000 2.333 679 Q HA 0.391 4.731 4.340 -0.000 0.000 0.268 679 Q C -1.561 174.473 176.000 0.057 0.000 1.007 679 Q CA -0.590 55.260 55.803 0.080 0.000 0.810 679 Q CB 1.124 29.884 28.738 0.035 0.000 1.264 679 Q HN 0.825 nan 8.270 nan 0.000 0.452 680 I N 5.688 126.304 120.570 0.077 0.000 2.311 680 I HA -0.028 4.142 4.170 -0.000 0.000 0.297 680 I C 1.034 177.165 176.117 0.023 0.000 1.131 680 I CA -0.120 61.210 61.300 0.049 0.000 1.289 680 I CB 0.537 38.570 38.000 0.055 0.000 1.446 680 I HN 0.688 nan 8.210 nan 0.000 0.524 681 L N 6.630 127.856 121.223 0.005 0.000 2.072 681 L HA 0.256 4.596 4.340 -0.000 0.000 0.205 681 L C 0.912 177.792 176.870 0.017 0.000 1.079 681 L CA 1.262 56.104 54.840 0.003 0.000 0.752 681 L CB 0.028 42.076 42.059 -0.018 0.000 0.906 681 L HN 0.637 nan 8.230 nan 0.000 0.436 682 A N -2.198 120.638 122.820 0.026 0.000 2.513 682 A HA 0.428 4.748 4.320 -0.000 0.000 0.296 682 A C 0.255 177.878 177.584 0.065 0.000 1.052 682 A CA 0.067 52.132 52.037 0.046 0.000 0.714 682 A CB 0.799 19.835 19.000 0.060 0.000 1.279 682 A HN -0.093 nan 8.150 nan 0.000 0.397 683 V N 1.672 121.622 119.914 0.060 0.000 2.759 683 V HA 0.033 4.153 4.120 -0.000 0.000 0.256 683 V C 0.957 177.116 176.094 0.107 0.000 1.080 683 V CA 2.568 64.910 62.300 0.069 0.000 1.101 683 V CB 0.148 31.994 31.823 0.037 0.000 0.698 683 V HN 1.060 nan 8.190 nan 0.000 0.477 684 S N -0.425 115.341 115.700 0.109 0.000 2.640 684 S HA 0.617 5.087 4.470 -0.000 0.000 0.320 684 S C 0.469 175.164 174.600 0.159 0.000 1.097 684 S CA -0.026 58.261 58.200 0.145 0.000 1.092 684 S CB 1.206 64.477 63.200 0.119 0.000 0.988 684 S HN 0.470 nan 8.310 nan 0.000 0.470 685 G N 3.202 112.138 108.800 0.226 0.000 3.702 685 G HA2 0.210 4.170 3.960 -0.000 0.000 0.288 685 G HA3 0.210 4.170 3.960 -0.000 0.000 0.288 685 G C 0.414 175.496 174.900 0.304 0.000 1.193 685 G CA -0.603 44.668 45.100 0.285 0.000 0.952 685 G HN 0.822 nan 8.290 nan 0.000 0.544 686 N N -1.464 117.369 118.700 0.220 0.000 2.753 686 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 686 N C 0.368 176.004 175.510 0.211 0.000 1.097 686 N CA 0.819 53.972 53.050 0.172 0.000 0.786 686 N CB -1.494 37.063 38.487 0.118 0.000 1.137 686 N HN 0.533 nan 8.380 nan 0.000 0.566 687 Y N -0.254 120.114 120.300 0.113 0.000 2.457 687 Y HA 0.228 4.778 4.550 0.000 0.000 0.263 687 Y C 1.728 177.697 175.900 0.116 0.000 1.164 687 Y CA -0.095 58.058 58.100 0.089 0.000 1.274 687 Y CB -0.034 38.519 38.460 0.154 0.000 1.097 687 Y HN 0.355 nan 8.280 nan 0.000 0.523 688 C N -0.795 118.584 119.300 0.132 0.000 2.455 688 C HA -0.072 4.388 4.460 -0.000 0.000 0.281 688 C C 1.191 176.181 174.990 -0.000 0.000 1.237 688 C CA 1.116 60.184 59.018 0.083 0.000 1.726 688 C CB -1.219 26.591 27.740 0.116 0.000 2.068 688 C HN 0.328 nan 8.230 nan 0.000 0.466 689 T N 0.632 115.189 114.554 0.005 0.000 2.823 689 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 689 T C -1.103 173.628 174.700 0.052 0.000 0.998 689 T CA 0.063 62.188 62.100 0.041 0.000 0.994 689 T CB 1.490 70.374 68.868 0.028 0.000 0.960 689 T HN 0.308 nan 8.240 nan 0.000 0.448 690 D N 1.857 122.296 120.400 0.065 0.000 2.303 690 D HA 0.329 4.969 4.640 -0.000 0.000 0.236 690 D C -0.052 176.281 176.300 0.055 0.000 1.068 690 D CA -0.496 53.542 54.000 0.063 0.000 0.830 690 D CB 0.477 41.319 40.800 0.070 0.000 1.109 690 D HN 0.495 nan 8.370 nan 0.000 0.496 691 K N 0.934 121.364 120.400 0.050 0.000 3.160 691 K HA -0.235 4.085 4.320 -0.000 0.000 0.280 691 K C -0.624 175.995 176.600 0.031 0.000 1.154 691 K CA 0.783 57.095 56.287 0.042 0.000 0.822 691 K CB -0.921 31.606 32.500 0.045 0.000 1.239 691 K HN 0.328 nan 8.250 nan 0.000 0.489 692 K N -0.081 120.337 120.400 0.029 0.000 2.477 692 K HA 0.382 4.702 4.320 -0.000 0.000 0.255 692 K C -2.733 173.874 176.600 0.012 0.000 0.952 692 K CA -2.051 54.247 56.287 0.019 0.000 0.826 692 K CB 1.384 33.898 32.500 0.024 0.000 1.331 692 K HN -0.242 nan 8.250 nan 0.000 0.437 693 P HA 0.241 nan 4.420 nan 0.000 0.267 693 P C -1.392 175.905 177.300 -0.005 0.000 1.205 693 P CA -0.325 62.766 63.100 -0.015 0.000 0.765 693 P CB 0.874 32.551 31.700 -0.040 0.000 0.828 694 A N 2.346 125.168 122.820 0.004 0.000 2.491 694 A HA 0.552 4.872 4.320 -0.000 0.000 0.293 694 A C 0.812 178.423 177.584 0.045 0.000 1.047 694 A CA -0.114 51.934 52.037 0.017 0.000 0.735 694 A CB 1.083 20.093 19.000 0.017 0.000 1.281 694 A HN 0.389 nan 8.150 nan 0.000 0.398 695 A N 1.960 124.810 122.820 0.049 0.000 2.019 695 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 695 A C 1.740 179.405 177.584 0.136 0.000 1.164 695 A CA 1.721 53.824 52.037 0.110 0.000 0.644 695 A CB -0.518 18.536 19.000 0.090 0.000 0.805 695 A HN 1.212 nan 8.150 nan 0.000 0.449 696 I N -0.099 120.500 120.570 0.049 0.000 2.226 696 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 696 I C 1.793 177.907 176.117 -0.004 0.000 1.100 696 I CA 1.547 62.835 61.300 -0.020 0.000 1.374 696 I CB -0.165 37.739 38.000 -0.160 0.000 1.057 696 I HN 0.294 nan 8.210 nan 0.000 0.413 697 N N 0.462 119.186 118.700 0.040 0.000 2.188 697 N HA -0.253 4.487 4.740 -0.000 0.000 0.184 697 N C 1.496 177.083 175.510 0.128 0.000 1.018 697 N CA 1.397 54.484 53.050 0.061 0.000 0.858 697 N CB -0.634 37.899 38.487 0.076 0.000 0.989 697 N HN 0.624 nan 8.380 nan 0.000 0.426 698 W N 1.442 122.726 121.300 -0.027 0.000 2.358 698 W HA -0.045 4.615 4.660 0.000 0.000 0.303 698 W C 1.427 177.930 176.519 -0.027 0.000 1.208 698 W CA 0.788 58.126 57.345 -0.012 0.000 1.274 698 W CB -0.067 29.399 29.460 0.010 0.000 1.138 698 W HN -0.011 nan 8.180 nan 0.000 0.515 699 I N 0.202 120.783 120.570 0.018 0.000 2.703 699 I HA -0.152 4.018 4.170 -0.000 0.000 0.259 699 I C 2.077 178.102 176.117 -0.154 0.000 1.151 699 I CA 0.870 62.104 61.300 -0.110 0.000 1.470 699 I CB -0.271 37.729 38.000 -0.000 0.000 1.112 699 I HN -0.219 nan 8.210 nan 0.000 0.437 700 E N 0.744 120.867 120.200 -0.129 0.000 2.389 700 E HA 0.241 4.591 4.350 -0.000 0.000 0.199 700 E C 0.923 177.449 176.600 -0.123 0.000 0.978 700 E CA 0.587 56.892 56.400 -0.157 0.000 0.912 700 E CB 0.368 29.955 29.700 -0.189 0.000 0.907 700 E HN 0.342 nan 8.360 nan 0.000 0.494 701 G N 1.626 110.369 108.800 -0.096 0.000 2.712 701 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 701 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 701 G C -0.544 174.338 174.900 -0.031 0.000 1.321 701 G CA -0.143 44.919 45.100 -0.065 0.000 0.813 701 G HN 0.187 nan 8.290 nan 0.000 0.599 702 R N 0.596 121.095 120.500 -0.003 0.000 2.566 702 R HA 0.605 4.945 4.340 -0.000 0.000 0.271 702 R C 1.099 177.415 176.300 0.027 0.000 1.071 702 R CA 0.749 56.858 56.100 0.016 0.000 0.915 702 R CB 1.237 31.555 30.300 0.030 0.000 1.228 702 R HN 2.755 nan 8.270 nan 0.000 0.449 703 G N 3.330 112.148 108.800 0.030 0.000 2.591 703 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.298 703 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.298 703 G C -1.065 173.843 174.900 0.014 0.000 1.195 703 G CA 0.207 45.323 45.100 0.028 0.000 0.989 703 G HN 0.498 nan 8.290 nan 0.000 0.551 704 K N 1.248 121.656 120.400 0.013 0.000 2.211 704 K HA 0.590 4.910 4.320 -0.000 0.000 0.275 704 K C -0.527 176.071 176.600 -0.004 0.000 1.024 704 K CA -0.293 55.994 56.287 0.001 0.000 0.887 704 K CB 1.674 34.173 32.500 -0.001 0.000 1.084 704 K HN 0.407 nan 8.250 nan 0.000 0.463 705 S N 1.637 117.324 115.700 -0.021 0.000 2.457 705 S HA 0.499 4.969 4.470 -0.000 0.000 0.289 705 S C -0.136 174.444 174.600 -0.034 0.000 1.163 705 S CA -0.780 57.397 58.200 -0.038 0.000 1.078 705 S CB 1.117 64.277 63.200 -0.067 0.000 0.987 705 S HN 0.299 nan 8.310 nan 0.000 0.482 706 V N 3.107 123.002 119.914 -0.031 0.000 2.925 706 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 706 V C -0.657 175.422 176.094 -0.026 0.000 1.104 706 V CA -0.745 61.540 62.300 -0.024 0.000 0.954 706 V CB 2.127 33.942 31.823 -0.015 0.000 1.022 706 V HN 0.607 nan 8.190 nan 0.000 0.427 707 V N 3.247 123.150 119.914 -0.019 0.000 2.709 707 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 707 V C -0.970 175.122 176.094 -0.004 0.000 1.062 707 V CA -0.213 62.080 62.300 -0.013 0.000 0.901 707 V CB 1.847 33.663 31.823 -0.012 0.000 1.003 707 V HN 1.134 nan 8.190 nan 0.000 0.425 708 C N 5.904 125.200 119.300 -0.008 0.000 2.802 708 C HA 0.960 5.420 4.460 -0.000 0.000 0.307 708 C C -0.720 174.251 174.990 -0.031 0.000 1.222 708 C CA 0.031 59.043 59.018 -0.011 0.000 1.580 708 C CB 1.487 29.218 27.740 -0.016 0.000 2.119 708 C HN 1.118 nan 8.230 nan 0.000 0.479 709 E N 2.798 122.978 120.200 -0.032 0.000 2.445 709 E HA 0.819 5.169 4.350 -0.000 0.000 0.279 709 E C -1.393 175.165 176.600 -0.071 0.000 1.018 709 E CA -0.776 55.566 56.400 -0.097 0.000 0.816 709 E CB 1.800 31.502 29.700 0.004 0.000 1.356 709 E HN 1.275 nan 8.360 nan 0.000 0.462 710 A N 0.334 123.076 122.820 -0.131 0.000 2.583 710 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 710 A C -1.750 175.816 177.584 -0.029 0.000 1.045 710 A CA -0.630 51.383 52.037 -0.041 0.000 0.672 710 A CB 1.582 20.560 19.000 -0.036 0.000 1.283 710 A HN 0.384 nan 8.150 nan 0.000 0.419 711 V N 2.461 122.406 119.914 0.051 0.000 2.448 711 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 711 V C -0.652 175.467 176.094 0.042 0.000 1.025 711 V CA -0.511 61.838 62.300 0.082 0.000 0.859 711 V CB 1.478 33.376 31.823 0.125 0.000 0.988 711 V HN 0.643 nan 8.190 nan 0.000 0.431 712 I N 6.300 126.889 120.570 0.032 0.000 2.328 712 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 712 I C -2.397 173.736 176.117 0.027 0.000 1.012 712 I CA -2.719 58.593 61.300 0.021 0.000 1.195 712 I CB 1.235 39.241 38.000 0.010 0.000 1.350 712 I HN 0.341 nan 8.210 nan 0.000 0.464 713 P HA 0.032 nan 4.420 nan 0.000 0.266 713 P C 0.809 178.120 177.300 0.019 0.000 1.193 713 P CA 0.115 63.228 63.100 0.022 0.000 0.770 713 P CB 0.879 32.590 31.700 0.018 0.000 0.836 714 A N 3.720 126.550 122.820 0.018 0.000 1.948 714 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 714 A C 2.073 179.664 177.584 0.011 0.000 1.177 714 A CA 1.688 53.734 52.037 0.015 0.000 0.636 714 A CB -1.051 17.958 19.000 0.014 0.000 0.815 714 A HN 0.579 nan 8.150 nan 0.000 0.449 715 K N -0.219 120.188 120.400 0.010 0.000 2.057 715 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 715 K C 1.811 178.415 176.600 0.007 0.000 1.049 715 K CA 1.678 57.969 56.287 0.008 0.000 0.931 715 K CB -0.253 32.251 32.500 0.007 0.000 0.714 715 K HN 0.287 nan 8.250 nan 0.000 0.440 716 V N 0.987 120.906 119.914 0.009 0.000 2.427 716 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 716 V C 2.369 178.468 176.094 0.007 0.000 1.051 716 V CA 1.213 63.518 62.300 0.008 0.000 1.048 716 V CB -0.065 31.764 31.823 0.010 0.000 0.666 716 V HN 0.117 nan 8.190 nan 0.000 0.456 717 V N -0.112 119.807 119.914 0.009 0.000 2.407 717 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 717 V C 2.601 178.699 176.094 0.005 0.000 1.055 717 V CA 1.965 64.270 62.300 0.008 0.000 1.049 717 V CB -0.773 31.056 31.823 0.010 0.000 0.662 717 V HN 0.469 nan 8.190 nan 0.000 0.455 718 R N -0.195 120.308 120.500 0.005 0.000 2.062 718 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 718 R C 2.353 178.654 176.300 0.001 0.000 1.136 718 R CA 1.768 57.870 56.100 0.003 0.000 0.948 718 R CB -0.225 30.078 30.300 0.003 0.000 0.845 718 R HN 0.599 nan 8.270 nan 0.000 0.430 719 E N -0.249 119.952 120.200 0.001 0.000 2.086 719 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 719 E C 2.017 178.617 176.600 -0.001 0.000 0.975 719 E CA 0.846 57.246 56.400 -0.000 0.000 0.813 719 E CB 0.283 29.983 29.700 0.001 0.000 0.768 719 E HN 0.065 nan 8.360 nan 0.000 0.457 720 V N 0.991 120.906 119.914 0.001 0.000 2.331 720 V HA -0.121 3.999 4.120 -0.000 0.000 0.242 720 V C 2.025 178.119 176.094 0.000 0.000 1.034 720 V CA 1.192 63.493 62.300 0.002 0.000 1.027 720 V CB -0.193 31.633 31.823 0.005 0.000 0.667 720 V HN 0.216 nan 8.190 nan 0.000 0.457 721 L N -0.369 120.854 121.223 0.001 0.000 2.567 721 L HA 0.184 4.524 4.340 -0.000 0.000 0.225 721 L C 0.823 177.691 176.870 -0.003 0.000 1.119 721 L CA 0.085 54.925 54.840 0.000 0.000 0.871 721 L CB -0.116 41.945 42.059 0.003 0.000 1.036 721 L HN 0.263 nan 8.230 nan 0.000 0.459 722 K N 0.224 120.621 120.400 -0.004 0.000 3.160 722 K HA -0.179 4.141 4.320 -0.000 0.000 0.280 722 K C 0.208 176.806 176.600 -0.004 0.000 1.154 722 K CA 1.056 57.339 56.287 -0.007 0.000 0.822 722 K CB -2.330 30.162 32.500 -0.014 0.000 1.239 722 K HN 0.468 nan 8.250 nan 0.000 0.489 723 T N -1.331 113.223 114.554 0.000 0.000 2.626 723 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 723 T C -1.114 173.589 174.700 0.005 0.000 1.181 723 T CA 0.289 62.390 62.100 0.003 0.000 1.053 723 T CB 1.728 70.597 68.868 0.003 0.000 1.566 723 T HN 0.238 nan 8.240 nan 0.000 0.486 724 T N -0.943 113.615 114.554 0.007 0.000 2.932 724 T HA 0.475 4.825 4.350 -0.000 0.000 0.289 724 T C 1.167 175.874 174.700 0.012 0.000 1.039 724 T CA -0.248 61.858 62.100 0.009 0.000 1.024 724 T CB 1.072 69.946 68.868 0.009 0.000 1.090 724 T HN 0.466 nan 8.240 nan 0.000 0.496 725 T N 0.540 115.103 114.554 0.015 0.000 2.720 725 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 725 T C 1.680 176.392 174.700 0.020 0.000 1.037 725 T CA 1.885 63.997 62.100 0.020 0.000 1.144 725 T CB -0.445 68.438 68.868 0.025 0.000 0.864 725 T HN 0.859 nan 8.240 nan 0.000 0.444 726 E N 0.723 120.933 120.200 0.018 0.000 2.070 726 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 726 E C 2.345 178.954 176.600 0.015 0.000 1.004 726 E CA 1.260 57.670 56.400 0.017 0.000 0.805 726 E CB -0.220 29.488 29.700 0.014 0.000 0.744 726 E HN 0.491 nan 8.360 nan 0.000 0.451 727 A N 0.640 123.468 122.820 0.013 0.000 1.930 727 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 727 A C 2.194 179.785 177.584 0.011 0.000 1.175 727 A CA 1.413 53.456 52.037 0.011 0.000 0.627 727 A CB -0.407 18.598 19.000 0.009 0.000 0.815 727 A HN 0.304 nan 8.150 nan 0.000 0.443 728 M N -0.836 118.771 119.600 0.012 0.000 2.175 728 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 728 M C 2.055 178.365 176.300 0.016 0.000 1.063 728 M CA 1.353 56.659 55.300 0.011 0.000 1.119 728 M CB -0.444 32.162 32.600 0.010 0.000 1.377 728 M HN 0.401 nan 8.290 nan 0.000 0.415 729 I N -0.094 120.489 120.570 0.021 0.000 2.179 729 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 729 I C 2.435 178.566 176.117 0.024 0.000 1.088 729 I CA 1.417 62.733 61.300 0.027 0.000 1.357 729 I CB -0.396 37.623 38.000 0.032 0.000 1.051 729 I HN 0.354 nan 8.210 nan 0.000 0.409 730 E N 0.682 120.894 120.200 0.019 0.000 2.077 730 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 730 E C 2.283 178.892 176.600 0.016 0.000 0.989 730 E CA 1.364 57.774 56.400 0.017 0.000 0.800 730 E CB 0.177 29.885 29.700 0.013 0.000 0.746 730 E HN 0.258 nan 8.360 nan 0.000 0.452 731 V N 1.169 121.091 119.914 0.013 0.000 2.358 731 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 731 V C 2.186 178.289 176.094 0.016 0.000 1.047 731 V CA 2.053 64.359 62.300 0.010 0.000 1.035 731 V CB -0.758 31.067 31.823 0.004 0.000 0.658 731 V HN 0.346 nan 8.190 nan 0.000 0.452 732 N N 0.118 118.831 118.700 0.021 0.000 2.142 732 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 732 N C 1.673 177.209 175.510 0.042 0.000 1.023 732 N CA 1.438 54.507 53.050 0.031 0.000 0.852 732 N CB -0.198 38.309 38.487 0.033 0.000 0.998 732 N HN 0.458 nan 8.380 nan 0.000 0.424 733 I N 0.314 120.907 120.570 0.038 0.000 2.179 733 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 733 I C 1.401 177.543 176.117 0.043 0.000 1.088 733 I CA 1.016 62.341 61.300 0.042 0.000 1.357 733 I CB -0.260 37.760 38.000 0.033 0.000 1.051 733 I HN 0.282 nan 8.210 nan 0.000 0.409 734 N N 0.263 118.981 118.700 0.031 0.000 2.373 734 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 734 N C 1.605 177.129 175.510 0.023 0.000 1.082 734 N CA 0.508 53.573 53.050 0.026 0.000 0.885 734 N CB 0.410 38.907 38.487 0.017 0.000 0.977 734 N HN 0.457 nan 8.380 nan 0.000 0.462 735 K N 0.897 121.311 120.400 0.023 0.000 2.157 735 K HA 0.119 4.439 4.320 -0.000 0.000 0.207 735 K C 1.090 177.707 176.600 0.028 0.000 1.030 735 K CA 0.373 56.669 56.287 0.014 0.000 0.965 735 K CB 0.189 32.691 32.500 0.003 0.000 0.877 735 K HN -0.160 nan 8.250 nan 0.000 0.460 736 N N 0.811 119.542 118.700 0.052 0.000 2.409 736 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 736 N C 1.681 177.309 175.510 0.196 0.000 1.032 736 N CA 0.750 53.854 53.050 0.090 0.000 0.898 736 N CB 0.195 38.738 38.487 0.093 0.000 0.971 736 N HN 0.240 nan 8.380 nan 0.000 0.441 737 L N -0.847 120.479 121.223 0.172 0.000 2.379 737 L HA 0.133 4.473 4.340 -0.000 0.000 0.190 737 L C 2.009 178.995 176.870 0.194 0.000 1.111 737 L CA 0.309 55.289 54.840 0.233 0.000 0.820 737 L CB -0.547 41.579 42.059 0.112 0.000 1.046 737 L HN -0.161 nan 8.230 nan 0.000 0.485 738 V N 0.537 120.512 119.914 0.103 0.000 2.358 738 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 738 V C 2.568 178.690 176.094 0.046 0.000 1.047 738 V CA 1.992 64.334 62.300 0.071 0.000 1.035 738 V CB -1.271 30.577 31.823 0.043 0.000 0.658 738 V HN 0.574 nan 8.190 nan 0.000 0.452 739 G N -0.492 108.324 108.800 0.027 0.000 2.433 739 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 739 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 739 G C 1.857 176.733 174.900 -0.041 0.000 1.186 739 G CA 1.118 46.214 45.100 -0.007 0.000 0.779 739 G HN 0.484 nan 8.290 nan 0.000 0.543 740 S N 0.976 116.636 115.700 -0.067 0.000 2.383 740 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 740 S C 2.725 177.211 174.600 -0.190 0.000 1.030 740 S CA 1.277 59.348 58.200 -0.214 0.000 1.002 740 S CB -0.327 62.625 63.200 -0.413 0.000 0.829 740 S HN 0.598 nan 8.310 nan 0.000 0.467 741 A N 1.371 124.188 122.820 -0.004 0.000 1.898 741 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 741 A C 2.024 179.610 177.584 0.003 0.000 1.181 741 A CA 1.257 53.331 52.037 0.062 0.000 0.620 741 A CB -0.414 18.671 19.000 0.141 0.000 0.819 741 A HN 0.374 nan 8.150 nan 0.000 0.442 742 M N -0.380 119.216 119.600 -0.007 0.000 2.319 742 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 742 M C 2.173 178.452 176.300 -0.035 0.000 1.068 742 M CA 1.091 56.382 55.300 -0.015 0.000 1.118 742 M CB -1.430 31.164 32.600 -0.010 0.000 1.395 742 M HN 0.456 nan 8.290 nan 0.000 0.435 743 A N -0.313 122.470 122.820 -0.061 0.000 2.208 743 A HA 0.394 4.714 4.320 -0.000 0.000 0.209 743 A C 1.502 179.033 177.584 -0.088 0.000 1.161 743 A CA 0.761 52.752 52.037 -0.077 0.000 0.782 743 A CB -0.878 18.061 19.000 -0.101 0.000 0.816 743 A HN 0.615 nan 8.150 nan 0.000 0.477 744 G N -0.075 108.675 108.800 -0.083 0.000 2.324 744 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.292 744 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.292 744 G C 0.154 174.972 174.900 -0.136 0.000 1.079 744 G CA 0.556 45.607 45.100 -0.082 0.000 1.026 744 G HN 0.955 nan 8.290 nan 0.000 0.506 745 S N -0.404 115.161 115.700 -0.226 0.000 2.537 745 S HA 0.701 5.171 4.470 -0.000 0.000 0.275 745 S C 0.624 175.014 174.600 -0.350 0.000 1.272 745 S CA -0.864 57.126 58.200 -0.350 0.000 1.050 745 S CB 0.335 63.189 63.200 -0.576 0.000 0.961 745 S HN 0.386 nan 8.310 nan 0.000 0.496 746 I N 4.411 124.784 120.570 -0.329 0.000 2.359 746 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 746 I C 1.335 177.076 176.117 -0.626 0.000 1.018 746 I CA 0.125 61.199 61.300 -0.377 0.000 1.173 746 I CB 0.143 37.999 38.000 -0.240 0.000 1.326 746 I HN 1.022 nan 8.210 nan 0.000 0.462 747 G N 4.868 113.059 108.800 -1.015 0.000 2.176 747 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 747 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 747 G C 0.782 175.298 174.900 -0.640 0.000 0.979 747 G CA 0.037 44.256 45.100 -1.468 0.000 0.641 747 G HN 0.909 nan 8.290 nan 0.000 0.530 748 G N -0.248 108.215 108.800 -0.563 0.000 4.294 748 G HA2 0.483 4.443 3.960 -0.000 0.000 0.301 748 G HA3 0.483 4.443 3.960 -0.000 0.000 0.301 748 G C 0.023 174.701 174.900 -0.370 0.000 1.321 748 G CA -0.490 44.389 45.100 -0.369 0.000 1.190 748 G HN 0.386 nan 8.290 nan 0.000 0.600 749 Y N 1.720 121.956 120.300 -0.108 0.000 2.832 749 Y HA 0.266 4.814 4.550 -0.003 0.000 0.372 749 Y C 0.654 176.566 175.900 0.020 0.000 1.238 749 Y CA -0.839 57.246 58.100 -0.025 0.000 1.713 749 Y CB -0.270 38.204 38.460 0.023 0.000 1.809 749 Y HN 0.585 nan 8.280 nan 0.000 0.472 750 N N -1.872 116.876 118.700 0.080 0.000 2.927 750 N HA 0.635 5.375 4.740 -0.000 0.000 0.248 750 N C -0.078 175.459 175.510 0.046 0.000 1.443 750 N CA -0.494 52.604 53.050 0.079 0.000 0.870 750 N CB 0.698 39.237 38.487 0.087 0.000 1.444 750 N HN -0.028 nan 8.380 nan 0.000 0.519 751 A N -0.274 122.588 122.820 0.071 0.000 1.862 751 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 751 A C 0.840 178.492 177.584 0.113 0.000 1.220 751 A CA 1.502 53.566 52.037 0.045 0.000 0.616 751 A CB -0.921 18.073 19.000 -0.010 0.000 0.878 751 A HN 0.971 nan 8.150 nan 0.000 0.453 752 H N -4.558 114.501 119.070 -0.019 0.000 3.233 752 H HA 0.655 5.213 4.556 0.003 0.000 0.232 752 H C 0.909 176.220 175.328 -0.029 0.000 1.322 752 H CA 0.102 56.135 56.048 -0.026 0.000 1.043 752 H CB -0.109 29.640 29.762 -0.022 0.000 2.572 752 H HN 0.295 nan 8.280 nan 0.000 0.597 753 A N 1.415 124.240 122.820 0.009 0.000 1.971 753 A HA -0.257 4.063 4.320 -0.000 0.000 0.222 753 A C 2.562 180.070 177.584 -0.127 0.000 1.182 753 A CA 2.343 54.335 52.037 -0.075 0.000 0.649 753 A CB -0.949 18.040 19.000 -0.018 0.000 0.818 753 A HN 0.751 nan 8.150 nan 0.000 0.458 754 A N -0.396 122.368 122.820 -0.093 0.000 1.972 754 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 754 A C 1.928 179.433 177.584 -0.131 0.000 1.169 754 A CA 1.723 53.691 52.037 -0.115 0.000 0.635 754 A CB -0.594 18.360 19.000 -0.077 0.000 0.810 754 A HN 0.562 nan 8.150 nan 0.000 0.446 755 N N 0.033 118.653 118.700 -0.134 0.000 2.069 755 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 755 N C 1.462 176.871 175.510 -0.167 0.000 1.031 755 N CA 1.689 54.654 53.050 -0.141 0.000 0.852 755 N CB -0.401 37.986 38.487 -0.166 0.000 1.018 755 N HN 0.437 nan 8.380 nan 0.000 0.423 756 I N 0.199 120.629 120.570 -0.233 0.000 2.233 756 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 756 I C 2.236 178.272 176.117 -0.134 0.000 1.093 756 I CA 0.474 61.672 61.300 -0.172 0.000 1.380 756 I CB -0.537 37.352 38.000 -0.186 0.000 1.067 756 I HN -0.126 nan 8.210 nan 0.000 0.413 757 V N 0.283 120.083 119.914 -0.190 0.000 2.287 757 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 757 V C 2.471 178.357 176.094 -0.347 0.000 1.053 757 V CA 2.582 64.692 62.300 -0.317 0.000 1.027 757 V CB -1.101 30.466 31.823 -0.427 0.000 0.646 757 V HN 0.466 nan 8.190 nan 0.000 0.447 758 T N 0.044 114.458 114.554 -0.234 0.000 2.777 758 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 758 T C 2.016 176.711 174.700 -0.008 0.000 1.040 758 T CA 1.508 63.535 62.100 -0.123 0.000 1.141 758 T CB -0.381 68.436 68.868 -0.085 0.000 0.868 758 T HN 0.578 nan 8.240 nan 0.000 0.444 759 A N 1.136 123.944 122.820 -0.020 0.000 1.873 759 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 759 A C 2.261 179.877 177.584 0.053 0.000 1.186 759 A CA 1.107 53.151 52.037 0.013 0.000 0.616 759 A CB -0.711 18.283 19.000 -0.009 0.000 0.823 759 A HN 0.512 nan 8.150 nan 0.000 0.442 760 I N -1.920 118.694 120.570 0.072 0.000 2.315 760 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 760 I C 2.327 178.560 176.117 0.194 0.000 1.117 760 I CA 1.132 62.501 61.300 0.116 0.000 1.404 760 I CB -0.391 37.681 38.000 0.119 0.000 1.071 760 I HN 0.323 nan 8.210 nan 0.000 0.419 761 Y N 0.801 121.090 120.300 -0.019 0.000 2.181 761 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 761 Y C 2.416 178.313 175.900 -0.005 0.000 1.146 761 Y CA 1.172 59.265 58.100 -0.013 0.000 1.164 761 Y CB -0.586 37.868 38.460 -0.010 0.000 0.982 761 Y HN 0.096 nan 8.280 nan 0.000 0.515 762 I N -0.932 119.731 120.570 0.156 0.000 2.252 762 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 762 I C 2.511 178.660 176.117 0.054 0.000 1.102 762 I CA 1.077 62.428 61.300 0.085 0.000 1.385 762 I CB -0.564 37.477 38.000 0.069 0.000 1.064 762 I HN 0.119 nan 8.210 nan 0.000 0.414 763 A N -0.472 122.379 122.820 0.051 0.000 1.933 763 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 763 A C 2.068 179.661 177.584 0.015 0.000 1.175 763 A CA 1.559 53.615 52.037 0.032 0.000 0.628 763 A CB -0.825 18.194 19.000 0.032 0.000 0.814 763 A HN 0.569 nan 8.150 nan 0.000 0.444 764 C N -1.253 118.049 119.300 0.003 0.000 2.884 764 C HA 0.520 4.980 4.460 -0.000 0.000 0.287 764 C C 1.716 176.671 174.990 -0.058 0.000 1.310 764 C CA -0.133 58.866 59.018 -0.031 0.000 1.725 764 C CB -0.906 26.803 27.740 -0.050 0.000 2.060 764 C HN 1.074 nan 8.230 nan 0.000 0.618 765 G N 1.397 110.175 108.800 -0.037 0.000 2.160 765 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 765 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 765 G C 0.049 174.903 174.900 -0.076 0.000 1.008 765 G CA 0.067 45.145 45.100 -0.037 0.000 0.724 765 G HN 0.508 nan 8.290 nan 0.000 0.514 766 Q N 0.049 119.766 119.800 -0.138 0.000 2.414 766 Q HA 0.351 4.691 4.340 -0.000 0.000 0.206 766 Q C -0.042 175.909 176.000 -0.081 0.000 1.058 766 Q CA -0.426 55.233 55.803 -0.241 0.000 1.025 766 Q CB 0.475 28.782 28.738 -0.718 0.000 1.196 766 Q HN 0.324 nan 8.270 nan 0.000 0.586 767 D N -0.156 120.213 120.400 -0.052 0.000 2.380 767 D HA 0.274 4.914 4.640 -0.000 0.000 0.230 767 D C 0.154 176.564 176.300 0.184 0.000 1.154 767 D CA -0.136 53.898 54.000 0.056 0.000 0.859 767 D CB 0.946 41.773 40.800 0.046 0.000 1.045 767 D HN 0.507 nan 8.370 nan 0.000 0.495 768 A N 3.640 126.561 122.820 0.168 0.000 2.066 768 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 768 A C 2.002 179.657 177.584 0.117 0.000 1.157 768 A CA 1.298 53.451 52.037 0.192 0.000 0.670 768 A CB -0.128 18.944 19.000 0.120 0.000 0.804 768 A HN 0.597 nan 8.150 nan 0.000 0.453 769 A N -0.489 122.387 122.820 0.093 0.000 2.015 769 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 769 A C 1.897 179.523 177.584 0.069 0.000 1.163 769 A CA 1.246 53.320 52.037 0.062 0.000 0.646 769 A CB -0.413 18.618 19.000 0.052 0.000 0.806 769 A HN 0.636 nan 8.150 nan 0.000 0.448 770 Q N 0.387 120.258 119.800 0.117 0.000 2.515 770 Q HA -0.109 4.231 4.340 -0.000 0.000 0.212 770 Q C 1.470 177.522 176.000 0.087 0.000 0.970 770 Q CA 0.583 56.464 55.803 0.130 0.000 0.941 770 Q CB -0.227 28.623 28.738 0.187 0.000 0.998 770 Q HN 0.899 nan 8.270 nan 0.000 0.518 771 N N 0.208 118.907 118.700 -0.001 0.000 2.364 771 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 771 N C 1.451 176.912 175.510 -0.083 0.000 1.022 771 N CA 0.955 53.912 53.050 -0.156 0.000 0.883 771 N CB -0.322 38.047 38.487 -0.197 0.000 0.965 771 N HN 0.064 nan 8.380 nan 0.000 0.438 772 V N 0.976 120.872 119.914 -0.029 0.000 2.252 772 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 772 V C 2.661 178.748 176.094 -0.013 0.000 1.056 772 V CA 2.327 64.615 62.300 -0.021 0.000 1.022 772 V CB -1.190 30.632 31.823 -0.002 0.000 0.641 772 V HN 0.610 nan 8.190 nan 0.000 0.445 773 G N -1.731 107.077 108.800 0.013 0.000 2.492 773 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 773 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 773 G C 1.744 176.671 174.900 0.046 0.000 1.147 773 G CA 0.763 45.886 45.100 0.038 0.000 0.809 773 G HN 0.490 nan 8.290 nan 0.000 0.533 774 S N 1.236 116.950 115.700 0.024 0.000 2.419 774 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 774 S C 2.493 177.072 174.600 -0.036 0.000 1.016 774 S CA 1.148 59.356 58.200 0.014 0.000 0.974 774 S CB -0.086 63.122 63.200 0.014 0.000 0.786 774 S HN 0.308 nan 8.310 nan 0.000 0.492 775 S N 1.831 117.489 115.700 -0.069 0.000 2.515 775 S HA 0.077 4.547 4.470 -0.000 0.000 0.231 775 S C 0.524 175.134 174.600 0.017 0.000 0.987 775 S CA -0.035 58.130 58.200 -0.058 0.000 0.936 775 S CB -0.295 62.856 63.200 -0.082 0.000 0.766 775 S HN 0.450 nan 8.310 nan 0.000 0.528 776 N N 1.699 120.441 118.700 0.071 0.000 2.294 776 N HA 0.058 4.798 4.740 -0.000 0.000 0.263 776 N C -0.523 175.154 175.510 0.277 0.000 1.281 776 N CA 0.436 53.595 53.050 0.181 0.000 0.846 776 N CB 0.301 38.996 38.487 0.347 0.000 1.061 776 N HN 0.290 nan 8.380 nan 0.000 0.478 777 C N 3.880 123.371 119.300 0.318 0.000 3.113 777 C HA 0.528 4.988 4.460 -0.000 0.000 0.376 777 C C -0.842 174.368 174.990 0.367 0.000 1.077 777 C CA -1.012 58.186 59.018 0.299 0.000 1.253 777 C CB 0.366 28.190 27.740 0.141 0.000 1.637 777 C HN 0.758 nan 8.230 nan 0.000 0.535 778 I N 5.256 126.056 120.570 0.384 0.000 2.355 778 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 778 I C -0.030 176.186 176.117 0.165 0.000 0.999 778 I CA 0.390 61.883 61.300 0.321 0.000 1.163 778 I CB 1.597 39.802 38.000 0.341 0.000 1.316 778 I HN 0.766 nan 8.210 nan 0.000 0.454 779 T N 8.346 122.983 114.554 0.139 0.000 2.744 779 T HA 0.515 4.865 4.350 -0.000 0.000 0.291 779 T C -0.304 174.435 174.700 0.065 0.000 0.957 779 T CA -0.289 61.858 62.100 0.078 0.000 1.002 779 T CB 0.658 69.568 68.868 0.071 0.000 0.919 779 T HN 0.368 nan 8.240 nan 0.000 0.468 780 L N 4.164 125.408 121.223 0.035 0.000 2.362 780 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 780 L C -0.280 176.604 176.870 0.024 0.000 0.998 780 L CA -0.725 54.143 54.840 0.047 0.000 0.820 780 L CB 1.791 43.896 42.059 0.075 0.000 1.270 780 L HN 0.428 nan 8.230 nan 0.000 0.415 781 M N 3.090 122.720 119.600 0.050 0.000 2.395 781 M HA 0.498 4.978 4.480 -0.000 0.000 0.307 781 M C -1.003 175.355 176.300 0.097 0.000 1.091 781 M CA -0.423 54.907 55.300 0.050 0.000 0.919 781 M CB 2.873 35.490 32.600 0.029 0.000 1.662 781 M HN 0.542 nan 8.290 nan 0.000 0.440 782 E N 1.003 121.289 120.200 0.144 0.000 2.390 782 E HA 0.707 5.057 4.350 -0.000 0.000 0.277 782 E C -1.463 175.213 176.600 0.127 0.000 0.939 782 E CA -0.670 55.819 56.400 0.149 0.000 0.769 782 E CB 2.821 32.657 29.700 0.226 0.000 1.251 782 E HN 0.794 nan 8.360 nan 0.000 0.450 783 A N 1.441 124.307 122.820 0.078 0.000 2.354 783 A HA 0.563 4.883 4.320 -0.000 0.000 0.269 783 A C -0.327 177.289 177.584 0.053 0.000 1.109 783 A CA -0.047 52.026 52.037 0.059 0.000 0.800 783 A CB 1.229 20.250 19.000 0.035 0.000 1.045 783 A HN 0.322 nan 8.150 nan 0.000 0.489 784 S N 0.577 116.310 115.700 0.055 0.000 2.627 784 S HA 0.826 5.296 4.470 -0.000 0.000 0.283 784 S C 0.002 174.618 174.600 0.027 0.000 1.127 784 S CA 0.661 58.885 58.200 0.039 0.000 0.863 784 S CB 1.197 64.442 63.200 0.075 0.000 1.121 784 S HN 2.772 nan 8.310 nan 0.000 0.479 785 G N 2.531 111.340 108.800 0.015 0.000 2.756 785 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.678 785 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.678 785 G C -2.062 172.842 174.900 0.007 0.000 1.349 785 G CA -0.172 44.935 45.100 0.012 0.000 0.847 785 G HN 0.606 nan 8.290 nan 0.000 0.548 786 P HA 0.027 nan 4.420 nan 0.000 0.225 786 P C 1.271 178.573 177.300 0.004 0.000 1.156 786 P CA 2.232 65.334 63.100 0.003 0.000 0.787 786 P CB 0.006 31.707 31.700 0.003 0.000 0.802 787 T N -5.028 109.530 114.554 0.007 0.000 3.200 787 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 787 T C 0.497 175.203 174.700 0.010 0.000 1.009 787 T CA -0.531 61.573 62.100 0.007 0.000 0.907 787 T CB -0.884 67.988 68.868 0.007 0.000 1.120 787 T HN -0.112 nan 8.240 nan 0.000 0.534 788 N N 1.659 120.366 118.700 0.012 0.000 2.721 788 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 788 N C 0.290 175.812 175.510 0.020 0.000 1.072 788 N CA 1.119 54.179 53.050 0.016 0.000 0.710 788 N CB -1.032 37.463 38.487 0.013 0.000 0.993 788 N HN 0.732 nan 8.380 nan 0.000 0.547 789 E N -0.690 119.522 120.200 0.020 0.000 2.490 789 E HA 0.060 4.410 4.350 -0.000 0.000 0.209 789 E C -0.325 176.290 176.600 0.025 0.000 0.971 789 E CA -0.186 56.226 56.400 0.020 0.000 0.988 789 E CB 0.465 30.174 29.700 0.015 0.000 1.029 789 E HN 0.286 nan 8.360 nan 0.000 0.496 790 D N 0.751 121.170 120.400 0.031 0.000 2.312 790 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 790 D C -0.533 175.800 176.300 0.056 0.000 1.086 790 D CA -0.342 53.682 54.000 0.040 0.000 0.948 790 D CB 1.786 42.612 40.800 0.044 0.000 1.162 790 D HN -0.060 nan 8.370 nan 0.000 0.446 791 L N 2.531 123.789 121.223 0.058 0.000 2.301 791 L HA 0.210 4.550 4.340 -0.000 0.000 0.278 791 L C -1.230 175.694 176.870 0.090 0.000 1.022 791 L CA -0.822 54.057 54.840 0.064 0.000 0.854 791 L CB 0.531 42.607 42.059 0.029 0.000 1.226 791 L HN 0.216 nan 8.230 nan 0.000 0.429 792 Y N 5.833 126.139 120.300 0.010 0.000 2.465 792 Y HA 0.425 4.974 4.550 -0.001 0.000 0.331 792 Y C -0.470 175.438 175.900 0.014 0.000 1.102 792 Y CA 0.056 58.163 58.100 0.011 0.000 1.358 792 Y CB 0.585 39.050 38.460 0.008 0.000 1.213 792 Y HN 0.640 nan 8.280 nan 0.000 0.525 793 I N 6.117 126.291 120.570 -0.660 0.000 2.582 793 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 793 I C -1.387 174.313 176.117 -0.695 0.000 1.066 793 I CA -0.333 60.660 61.300 -0.512 0.000 1.053 793 I CB 1.566 39.437 38.000 -0.214 0.000 1.241 793 I HN 0.719 nan 8.210 nan 0.000 0.421 794 S N 6.006 121.446 115.700 -0.434 0.000 2.540 794 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 794 S C -1.244 173.305 174.600 -0.086 0.000 1.123 794 S CA -0.656 57.399 58.200 -0.242 0.000 0.907 794 S CB 1.443 64.556 63.200 -0.145 0.000 1.081 794 S HN 0.689 nan 8.310 nan 0.000 0.476 795 C N 2.448 121.720 119.300 -0.046 0.000 2.379 795 C HA 0.838 5.298 4.460 -0.000 0.000 0.323 795 C C 0.057 175.051 174.990 0.007 0.000 1.262 795 C CA -0.361 58.657 59.018 0.000 0.000 1.581 795 C CB 1.026 28.768 27.740 0.005 0.000 2.221 795 C HN 0.956 nan 8.230 nan 0.000 0.497 796 T N 4.757 119.327 114.554 0.026 0.000 2.786 796 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 796 T C -0.424 174.287 174.700 0.019 0.000 0.992 796 T CA -0.217 61.881 62.100 -0.003 0.000 0.954 796 T CB 0.717 69.559 68.868 -0.042 0.000 0.934 796 T HN 0.562 nan 8.240 nan 0.000 0.440 797 M N 4.751 124.353 119.600 0.003 0.000 1.999 797 M HA 0.284 4.764 4.480 -0.000 0.000 0.299 797 M C -2.151 174.146 176.300 -0.005 0.000 0.900 797 M CA -2.092 53.232 55.300 0.040 0.000 0.904 797 M CB 2.341 34.968 32.600 0.044 0.000 1.477 797 M HN 0.221 nan 8.290 nan 0.000 0.403 798 P HA -0.008 nan 4.420 nan 0.000 0.236 798 P C 0.235 177.524 177.300 -0.018 0.000 1.177 798 P CA 0.730 63.773 63.100 -0.096 0.000 0.773 798 P CB 0.279 31.829 31.700 -0.249 0.000 0.878 799 S N -1.428 114.298 115.700 0.045 0.000 2.526 799 S HA 0.343 4.813 4.470 -0.000 0.000 0.220 799 S C -0.108 174.535 174.600 0.072 0.000 1.159 799 S CA -0.637 57.598 58.200 0.058 0.000 1.196 799 S CB -1.181 62.069 63.200 0.084 0.000 1.225 799 S HN -0.103 nan 8.310 nan 0.000 0.432 800 I N 2.361 122.971 120.570 0.066 0.000 2.494 800 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 800 I C 0.173 176.353 176.117 0.107 0.000 1.106 800 I CA 0.290 61.651 61.300 0.102 0.000 1.369 800 I CB 0.386 38.437 38.000 0.085 0.000 1.410 800 I HN 0.406 nan 8.210 nan 0.000 0.523 801 E N 7.642 127.938 120.200 0.159 0.000 2.035 801 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 801 E C -0.699 175.935 176.600 0.055 0.000 0.953 801 E CA -0.184 56.281 56.400 0.108 0.000 0.777 801 E CB 1.536 31.307 29.700 0.118 0.000 1.104 801 E HN 0.469 nan 8.360 nan 0.000 0.408 802 I N 1.601 122.155 120.570 -0.026 0.000 2.913 802 I HA 0.684 4.854 4.170 -0.000 0.000 0.302 802 I C -0.744 175.303 176.117 -0.117 0.000 1.246 802 I CA -0.518 60.701 61.300 -0.134 0.000 1.010 802 I CB 2.058 40.000 38.000 -0.097 0.000 1.259 802 I HN 0.558 nan 8.210 nan 0.000 0.434 803 G N 1.241 109.950 108.800 -0.153 0.000 2.698 803 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 803 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 803 G C -0.292 174.536 174.900 -0.120 0.000 1.437 803 G CA 0.214 45.242 45.100 -0.120 0.000 0.852 803 G HN 0.587 nan 8.290 nan 0.000 0.499 804 T N -2.675 111.819 114.554 -0.099 0.000 3.040 804 T HA 0.417 4.767 4.350 -0.000 0.000 0.266 804 T C 0.208 174.868 174.700 -0.067 0.000 1.005 804 T CA 0.104 62.155 62.100 -0.081 0.000 0.906 804 T CB 0.290 69.116 68.868 -0.069 0.000 1.082 804 T HN 0.492 nan 8.240 nan 0.000 0.531 805 V N 1.090 120.961 119.914 -0.072 0.000 2.769 805 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 805 V C 0.887 176.954 176.094 -0.046 0.000 1.061 805 V CA -0.017 62.251 62.300 -0.054 0.000 0.931 805 V CB 0.746 32.535 31.823 -0.057 0.000 1.010 805 V HN 0.867 nan 8.190 nan 0.000 0.433 806 G N 2.293 111.076 108.800 -0.029 0.000 2.795 806 G HA2 0.391 4.351 3.960 -0.000 0.000 0.664 806 G HA3 0.391 4.351 3.960 -0.000 0.000 0.664 806 G C 0.555 175.441 174.900 -0.023 0.000 1.381 806 G CA -0.219 44.869 45.100 -0.020 0.000 0.853 806 G HN 2.352 nan 8.290 nan 0.000 0.545 807 G N -0.506 108.287 108.800 -0.012 0.000 2.583 807 G HA2 0.149 4.109 3.960 -0.000 0.000 0.292 807 G HA3 0.149 4.109 3.960 -0.000 0.000 0.292 807 G C 1.924 176.821 174.900 -0.005 0.000 1.203 807 G CA 2.044 47.139 45.100 -0.008 0.000 0.987 807 G HN 2.527 nan 8.290 nan 0.000 0.554 808 G N -0.490 108.304 108.800 -0.009 0.000 2.650 808 G HA2 0.247 4.207 3.960 -0.000 0.000 0.214 808 G HA3 0.247 4.207 3.960 -0.000 0.000 0.214 808 G C 1.753 176.646 174.900 -0.012 0.000 1.136 808 G CA 2.071 47.171 45.100 -0.000 0.000 0.789 808 G HN 1.882 nan 8.290 nan 0.000 0.536 809 T N -1.899 112.638 114.554 -0.028 0.000 3.160 809 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 809 T C 1.755 176.441 174.700 -0.024 0.000 1.147 809 T CA 0.543 62.624 62.100 -0.033 0.000 1.064 809 T CB -0.159 68.680 68.868 -0.048 0.000 0.949 809 T HN 0.081 nan 8.240 nan 0.000 0.526 810 N N 0.849 119.540 118.700 -0.016 0.000 2.424 810 N HA 0.217 4.957 4.740 -0.000 0.000 0.178 810 N C 0.297 175.795 175.510 -0.020 0.000 1.060 810 N CA 0.195 53.236 53.050 -0.015 0.000 0.901 810 N CB -0.068 38.415 38.487 -0.008 0.000 0.979 810 N HN 0.507 nan 8.380 nan 0.000 0.451 811 L N 0.954 122.169 121.223 -0.014 0.000 2.350 811 L HA 0.237 4.577 4.340 -0.000 0.000 0.275 811 L C 1.735 178.582 176.870 -0.038 0.000 1.099 811 L CA -0.425 54.400 54.840 -0.026 0.000 0.808 811 L CB 1.288 43.358 42.059 0.020 0.000 1.149 811 L HN -0.101 nan 8.230 nan 0.000 0.442 812 L N 2.320 123.501 121.223 -0.071 0.000 2.056 812 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 812 L C -0.392 176.451 176.870 -0.044 0.000 1.078 812 L CA 1.298 56.099 54.840 -0.064 0.000 0.749 812 L CB -1.410 40.594 42.059 -0.091 0.000 0.901 812 L HN 0.591 nan 8.230 nan 0.000 0.433 813 P HA -0.172 nan 4.420 nan 0.000 0.215 813 P C 1.421 178.717 177.300 -0.006 0.000 1.153 813 P CA 1.162 64.252 63.100 -0.017 0.000 0.853 813 P CB 0.080 31.781 31.700 0.001 0.000 0.788 814 Q N -0.575 119.224 119.800 -0.002 0.000 2.119 814 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 814 Q C 2.320 178.312 176.000 -0.012 0.000 0.972 814 Q CA 1.421 57.222 55.803 -0.004 0.000 0.847 814 Q CB -0.770 27.966 28.738 -0.003 0.000 0.903 814 Q HN 0.378 nan 8.270 nan 0.000 0.433 815 Q N -0.598 119.192 119.800 -0.017 0.000 2.170 815 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 815 Q C 1.977 177.969 176.000 -0.012 0.000 0.976 815 Q CA 1.136 56.928 55.803 -0.018 0.000 0.858 815 Q CB -0.169 28.555 28.738 -0.022 0.000 0.907 815 Q HN 0.437 nan 8.270 nan 0.000 0.433 816 A N 0.089 122.902 122.820 -0.011 0.000 1.933 816 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 816 A C 2.252 179.838 177.584 0.002 0.000 1.175 816 A CA 1.247 53.280 52.037 -0.006 0.000 0.628 816 A CB -0.776 18.219 19.000 -0.007 0.000 0.814 816 A HN 0.484 nan 8.150 nan 0.000 0.444 817 C N -0.853 118.448 119.300 0.002 0.000 2.457 817 C HA 0.042 4.502 4.460 -0.000 0.000 0.278 817 C C 2.605 177.599 174.990 0.007 0.000 1.309 817 C CA 0.776 59.798 59.018 0.008 0.000 1.735 817 C CB -1.458 26.287 27.740 0.007 0.000 1.992 817 C HN 0.620 nan 8.230 nan 0.000 0.493 818 L N 0.295 121.515 121.223 -0.004 0.000 2.046 818 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 818 L C 2.801 179.677 176.870 0.009 0.000 1.077 818 L CA 1.497 56.333 54.840 -0.007 0.000 0.747 818 L CB -0.771 41.276 42.059 -0.021 0.000 0.896 818 L HN 0.429 nan 8.230 nan 0.000 0.432 819 Q N -0.625 119.181 119.800 0.009 0.000 2.124 819 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 819 Q C 2.333 178.352 176.000 0.032 0.000 0.977 819 Q CA 1.512 57.325 55.803 0.017 0.000 0.850 819 Q CB -0.171 28.572 28.738 0.008 0.000 0.901 819 Q HN 0.499 nan 8.270 nan 0.000 0.429 820 M N 0.192 119.812 119.600 0.033 0.000 2.089 820 M HA -0.243 4.237 4.480 -0.000 0.000 0.257 820 M C 1.642 177.995 176.300 0.087 0.000 1.071 820 M CA 1.595 56.924 55.300 0.048 0.000 1.096 820 M CB -0.031 32.595 32.600 0.043 0.000 1.330 820 M HN 0.214 nan 8.290 nan 0.000 0.403 821 L N -1.321 119.961 121.223 0.099 0.000 2.558 821 L HA 0.174 4.514 4.340 -0.000 0.000 0.225 821 L C 1.192 178.179 176.870 0.196 0.000 1.128 821 L CA 0.268 55.218 54.840 0.182 0.000 0.868 821 L CB -0.281 41.823 42.059 0.075 0.000 1.006 821 L HN 0.609 nan 8.230 nan 0.000 0.454 822 G N 0.877 109.742 108.800 0.108 0.000 2.198 822 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 822 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 822 G C 0.537 175.477 174.900 0.067 0.000 1.042 822 G CA 0.379 45.531 45.100 0.087 0.000 0.791 822 G HN 0.372 nan 8.290 nan 0.000 0.502 823 V N -3.537 116.400 119.914 0.039 0.000 3.252 823 V HA 0.479 4.599 4.120 -0.000 0.000 0.320 823 V C 0.688 176.776 176.094 -0.009 0.000 1.459 823 V CA 0.432 62.738 62.300 0.010 0.000 1.095 823 V CB 0.834 32.647 31.823 -0.016 0.000 0.997 823 V HN 0.429 nan 8.190 nan 0.000 0.469 824 Q N 1.955 121.753 119.800 -0.003 0.000 2.364 824 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 824 Q C 0.862 176.853 176.000 -0.015 0.000 0.999 824 Q CA 1.822 57.617 55.803 -0.013 0.000 0.886 824 Q CB 1.029 29.762 28.738 -0.008 0.000 1.243 824 Q HN 1.121 nan 8.270 nan 0.000 0.415 825 G N 2.491 111.277 108.800 -0.023 0.000 2.645 825 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 825 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 825 G C -0.659 174.226 174.900 -0.026 0.000 1.322 825 G CA -0.181 44.906 45.100 -0.021 0.000 0.898 825 G HN 1.038 nan 8.290 nan 0.000 0.573 826 A N -1.282 121.528 122.820 -0.015 0.000 2.327 826 A HA 0.559 4.879 4.320 -0.000 0.000 0.283 826 A C 0.621 178.206 177.584 0.002 0.000 1.127 826 A CA 0.626 52.653 52.037 -0.017 0.000 0.810 826 A CB 1.047 20.054 19.000 0.011 0.000 1.066 826 A HN 2.157 nan 8.150 nan 0.000 0.492 827 C N 3.340 122.639 119.300 -0.003 0.000 2.349 827 C HA 0.379 4.839 4.460 -0.000 0.000 0.348 827 C C 1.454 176.468 174.990 0.040 0.000 1.223 827 C CA -0.699 58.328 59.018 0.015 0.000 1.746 827 C CB -1.453 26.291 27.740 0.007 0.000 2.360 827 C HN 1.010 nan 8.230 nan 0.000 0.533 828 K N 2.837 123.264 120.400 0.045 0.000 2.026 828 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 828 K C 1.381 178.017 176.600 0.061 0.000 1.048 828 K CA 2.471 58.794 56.287 0.059 0.000 0.929 828 K CB -0.076 32.450 32.500 0.044 0.000 0.713 828 K HN 0.881 nan 8.250 nan 0.000 0.439 829 D N -0.594 119.833 120.400 0.045 0.000 2.162 829 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 829 D C 0.512 176.840 176.300 0.046 0.000 0.964 829 D CA 0.601 54.626 54.000 0.041 0.000 0.847 829 D CB -0.091 40.727 40.800 0.030 0.000 0.988 829 D HN -0.024 nan 8.370 nan 0.000 0.480 830 N N 0.673 119.398 118.700 0.043 0.000 2.800 830 N HA 0.275 5.015 4.740 -0.000 0.000 0.240 830 N C -2.859 172.676 175.510 0.042 0.000 1.096 830 N CA -2.417 50.657 53.050 0.041 0.000 0.877 830 N CB 0.842 39.347 38.487 0.030 0.000 1.138 830 N HN -0.132 nan 8.380 nan 0.000 0.509 831 P HA 0.216 nan 4.420 nan 0.000 0.267 831 P C 0.788 178.084 177.300 -0.007 0.000 1.205 831 P CA 0.497 63.630 63.100 0.056 0.000 0.765 831 P CB 0.756 32.573 31.700 0.194 0.000 0.828 832 G N 2.807 111.563 108.800 -0.073 0.000 2.232 832 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 832 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 832 G C 1.182 176.054 174.900 -0.048 0.000 0.996 832 G CA 0.399 45.451 45.100 -0.080 0.000 0.626 832 G HN 0.512 nan 8.290 nan 0.000 0.509 833 E N 1.298 121.483 120.200 -0.025 0.000 2.153 833 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 833 E C 2.217 178.806 176.600 -0.018 0.000 0.988 833 E CA 1.971 58.365 56.400 -0.011 0.000 0.811 833 E CB -0.279 29.425 29.700 0.007 0.000 0.746 833 E HN 0.521 nan 8.360 nan 0.000 0.466 834 N N -0.094 118.588 118.700 -0.029 0.000 2.171 834 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 834 N C 1.513 176.991 175.510 -0.054 0.000 1.021 834 N CA 1.499 54.529 53.050 -0.033 0.000 0.854 834 N CB -0.555 37.911 38.487 -0.034 0.000 0.994 834 N HN 0.282 nan 8.380 nan 0.000 0.426 835 A N 1.275 124.055 122.820 -0.067 0.000 1.898 835 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 835 A C 2.249 179.796 177.584 -0.062 0.000 1.181 835 A CA 0.982 52.974 52.037 -0.074 0.000 0.620 835 A CB -0.376 18.572 19.000 -0.085 0.000 0.819 835 A HN 0.176 nan 8.150 nan 0.000 0.442 836 R N -1.085 119.386 120.500 -0.049 0.000 2.083 836 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 836 R C 2.519 178.791 176.300 -0.048 0.000 1.137 836 R CA 1.834 57.911 56.100 -0.038 0.000 0.951 836 R CB -0.243 30.042 30.300 -0.024 0.000 0.851 836 R HN 0.637 nan 8.270 nan 0.000 0.434 837 Q N 0.786 120.555 119.800 -0.051 0.000 2.119 837 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 837 Q C 1.846 177.755 176.000 -0.153 0.000 0.972 837 Q CA 1.278 57.035 55.803 -0.076 0.000 0.847 837 Q CB -0.231 28.487 28.738 -0.033 0.000 0.903 837 Q HN 0.226 nan 8.270 nan 0.000 0.433 838 L N 0.017 121.165 121.223 -0.124 0.000 2.093 838 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 838 L C 2.047 178.854 176.870 -0.105 0.000 1.085 838 L CA 2.054 56.812 54.840 -0.136 0.000 0.755 838 L CB -1.027 40.969 42.059 -0.104 0.000 0.904 838 L HN 0.259 nan 8.230 nan 0.000 0.435 839 A N -0.519 122.259 122.820 -0.070 0.000 1.898 839 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 839 A C 2.409 179.964 177.584 -0.049 0.000 1.181 839 A CA 1.588 53.605 52.037 -0.033 0.000 0.620 839 A CB -0.493 18.495 19.000 -0.020 0.000 0.819 839 A HN 0.475 nan 8.150 nan 0.000 0.442 840 R N -0.706 119.748 120.500 -0.077 0.000 2.096 840 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 840 R C 1.912 178.134 176.300 -0.130 0.000 1.127 840 R CA 1.538 57.588 56.100 -0.082 0.000 0.968 840 R CB -0.466 29.790 30.300 -0.073 0.000 0.861 840 R HN 0.565 nan 8.270 nan 0.000 0.440 841 I N 0.114 120.548 120.570 -0.227 0.000 2.394 841 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 841 I C 2.171 178.208 176.117 -0.133 0.000 1.136 841 I CA 0.899 62.027 61.300 -0.286 0.000 1.425 841 I CB -0.061 37.663 38.000 -0.461 0.000 1.079 841 I HN -0.043 nan 8.210 nan 0.000 0.425 842 V N -0.258 119.610 119.914 -0.077 0.000 2.358 842 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 842 V C 2.522 178.600 176.094 -0.027 0.000 1.047 842 V CA 1.834 64.122 62.300 -0.019 0.000 1.035 842 V CB -0.369 31.486 31.823 0.053 0.000 0.658 842 V HN 0.634 nan 8.190 nan 0.000 0.452 843 C N 0.823 120.107 119.300 -0.027 0.000 2.446 843 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 843 C C 2.951 177.927 174.990 -0.024 0.000 1.275 843 C CA 0.985 59.990 59.018 -0.020 0.000 1.727 843 C CB -1.468 26.262 27.740 -0.016 0.000 2.010 843 C HN 0.636 nan 8.230 nan 0.000 0.486 844 G N -0.624 108.158 108.800 -0.030 0.000 2.408 844 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 844 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 844 G C 1.760 176.652 174.900 -0.014 0.000 1.150 844 G CA 1.568 46.657 45.100 -0.017 0.000 0.776 844 G HN 0.551 nan 8.290 nan 0.000 0.542 845 T N 0.796 115.335 114.554 -0.025 0.000 2.857 845 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 845 T C 2.530 177.208 174.700 -0.036 0.000 1.048 845 T CA 0.913 63.000 62.100 -0.023 0.000 1.139 845 T CB -0.159 68.692 68.868 -0.029 0.000 0.874 845 T HN 0.050 nan 8.240 nan 0.000 0.455 846 V N 1.793 121.680 119.914 -0.045 0.000 2.332 846 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 846 V C 2.448 178.530 176.094 -0.020 0.000 1.055 846 V CA 1.886 64.154 62.300 -0.054 0.000 1.038 846 V CB -0.564 31.234 31.823 -0.042 0.000 0.651 846 V HN 0.487 nan 8.190 nan 0.000 0.450 847 M N -0.432 119.161 119.600 -0.012 0.000 2.175 847 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 847 M C 2.124 178.428 176.300 0.006 0.000 1.063 847 M CA 1.969 57.265 55.300 -0.006 0.000 1.119 847 M CB -0.245 32.342 32.600 -0.023 0.000 1.377 847 M HN 0.362 nan 8.290 nan 0.000 0.415 848 A N 0.081 122.905 122.820 0.007 0.000 1.877 848 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 848 A C 2.259 179.870 177.584 0.045 0.000 1.186 848 A CA 1.833 53.882 52.037 0.019 0.000 0.620 848 A CB -1.671 17.339 19.000 0.017 0.000 0.822 848 A HN 0.609 nan 8.150 nan 0.000 0.443 849 G N -0.648 108.176 108.800 0.041 0.000 2.432 849 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 849 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 849 G C 1.403 176.495 174.900 0.320 0.000 1.135 849 G CA 0.989 46.168 45.100 0.132 0.000 0.767 849 G HN 0.491 nan 8.290 nan 0.000 0.550 850 E N 0.443 120.746 120.200 0.172 0.000 2.047 850 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 850 E C 2.714 179.357 176.600 0.072 0.000 0.987 850 E CA 0.253 56.739 56.400 0.142 0.000 0.799 850 E CB -0.432 29.317 29.700 0.080 0.000 0.752 850 E HN 0.407 nan 8.360 nan 0.000 0.449 851 L N 0.708 121.960 121.223 0.049 0.000 2.013 851 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 851 L C 2.714 179.598 176.870 0.024 0.000 1.073 851 L CA 1.489 56.343 54.840 0.024 0.000 0.753 851 L CB -0.412 41.656 42.059 0.015 0.000 0.890 851 L HN 0.121 nan 8.230 nan 0.000 0.432 852 S N -0.542 115.185 115.700 0.045 0.000 2.362 852 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 852 S C 1.807 176.406 174.600 -0.001 0.000 1.032 852 S CA 0.787 59.006 58.200 0.031 0.000 0.973 852 S CB -0.135 63.097 63.200 0.053 0.000 0.849 852 S HN 0.269 nan 8.310 nan 0.000 0.465 853 L N 1.869 123.073 121.223 -0.031 0.000 2.046 853 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 853 L C 2.193 178.999 176.870 -0.107 0.000 1.077 853 L CA 1.864 56.608 54.840 -0.159 0.000 0.747 853 L CB -0.686 41.054 42.059 -0.531 0.000 0.896 853 L HN 0.299 nan 8.230 nan 0.000 0.432 854 M N -0.658 118.903 119.600 -0.065 0.000 2.159 854 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 854 M C 2.415 178.702 176.300 -0.022 0.000 1.063 854 M CA 1.637 56.914 55.300 -0.037 0.000 1.110 854 M CB -1.619 30.972 32.600 -0.014 0.000 1.374 854 M HN 0.439 nan 8.290 nan 0.000 0.411 855 A N 0.365 123.176 122.820 -0.015 0.000 1.933 855 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 855 A C 2.429 180.007 177.584 -0.010 0.000 1.175 855 A CA 2.107 54.139 52.037 -0.008 0.000 0.628 855 A CB -0.824 18.174 19.000 -0.003 0.000 0.814 855 A HN 0.486 nan 8.150 nan 0.000 0.444 856 A N -0.484 122.325 122.820 -0.018 0.000 1.930 856 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 856 A C 2.107 179.685 177.584 -0.010 0.000 1.175 856 A CA 1.301 53.330 52.037 -0.014 0.000 0.627 856 A CB -0.496 18.492 19.000 -0.020 0.000 0.815 856 A HN 0.463 nan 8.150 nan 0.000 0.443 857 L N -0.948 120.260 121.223 -0.024 0.000 2.141 857 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 857 L C 2.966 179.832 176.870 -0.007 0.000 1.094 857 L CA 0.870 55.698 54.840 -0.020 0.000 0.763 857 L CB -0.388 41.650 42.059 -0.035 0.000 0.908 857 L HN 0.429 nan 8.230 nan 0.000 0.437 858 A N -0.167 122.650 122.820 -0.005 0.000 1.930 858 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 858 A C 2.464 180.052 177.584 0.007 0.000 1.176 858 A CA 1.350 53.387 52.037 0.001 0.000 0.632 858 A CB -0.437 18.563 19.000 0.001 0.000 0.819 858 A HN 0.349 nan 8.150 nan 0.000 0.445 859 A N -1.542 121.284 122.820 0.009 0.000 1.970 859 A HA 0.448 4.768 4.320 -0.000 0.000 0.216 859 A C 1.680 179.283 177.584 0.033 0.000 1.170 859 A CA 1.676 53.722 52.037 0.016 0.000 0.645 859 A CB -0.838 18.168 19.000 0.011 0.000 0.816 859 A HN 2.042 nan 8.150 nan 0.000 0.447 860 G N -2.249 106.574 108.800 0.038 0.000 2.451 860 G HA2 0.115 4.075 3.960 -0.000 0.000 0.208 860 G HA3 0.115 4.075 3.960 -0.000 0.000 0.208 860 G C 0.023 174.995 174.900 0.120 0.000 1.248 860 G CA 0.267 45.399 45.100 0.053 0.000 0.989 860 G HN 1.676 nan 8.290 nan 0.000 0.559 861 H N 0.000 119.064 119.070 -0.011 0.000 2.539 861 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 861 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 861 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496