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 3cd0_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 0.000 176.604 176.600 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 0.173 nan 4.420 nan 0.000 0.270 442 P C -0.329 176.973 177.300 0.004 0.000 1.242 442 P CA 0.472 63.575 63.100 0.004 0.000 0.768 442 P CB 0.459 32.161 31.700 0.003 0.000 0.820 443 R N 4.210 124.712 120.500 0.003 0.000 2.549 443 R HA 0.480 4.821 4.340 0.003 0.000 0.267 443 R C -2.079 174.219 176.300 -0.004 0.000 1.045 443 R CA -1.797 54.303 56.100 0.000 0.000 1.115 443 R CB -0.185 30.116 30.300 0.000 0.000 1.121 443 R HN 0.321 nan 8.270 nan 0.000 0.543 444 P HA 0.045 nan 4.420 nan 0.000 0.271 444 P C -0.163 177.121 177.300 -0.027 0.000 1.233 444 P CA -0.275 62.819 63.100 -0.010 0.000 0.789 444 P CB 0.538 32.232 31.700 -0.010 0.000 0.951 445 N N 0.762 119.445 118.700 -0.030 0.000 2.104 445 N HA -0.167 4.574 4.740 0.003 0.000 0.190 445 N C 1.384 176.799 175.510 -0.160 0.000 1.024 445 N CA 1.454 54.452 53.050 -0.087 0.000 0.853 445 N CB -0.352 38.098 38.487 -0.061 0.000 1.008 445 N HN 0.572 nan 8.380 nan 0.000 0.424 446 E N 0.657 120.786 120.200 -0.118 0.000 2.072 446 E HA -0.161 4.190 4.350 0.003 0.000 0.191 446 E C 1.737 178.285 176.600 -0.087 0.000 0.985 446 E CA 0.652 56.983 56.400 -0.115 0.000 0.801 446 E CB -0.043 29.618 29.700 -0.065 0.000 0.750 446 E HN 0.485 nan 8.360 nan 0.000 0.452 447 E N 0.220 120.384 120.200 -0.060 0.000 2.106 447 E HA -0.157 4.194 4.350 0.003 0.000 0.192 447 E C 1.987 178.559 176.600 -0.047 0.000 0.984 447 E CA 0.841 57.215 56.400 -0.045 0.000 0.806 447 E CB 0.051 29.735 29.700 -0.027 0.000 0.750 447 E HN 0.225 nan 8.360 nan 0.000 0.458 448 C N 0.430 119.699 119.300 -0.053 0.000 2.432 448 C HA -0.013 4.449 4.460 0.003 0.000 0.280 448 C C 2.519 177.471 174.990 -0.062 0.000 1.353 448 C CA 0.265 59.257 59.018 -0.044 0.000 1.766 448 C CB -0.770 26.947 27.740 -0.038 0.000 1.924 448 C HN 0.469 nan 8.230 nan 0.000 0.509 449 L N 0.861 122.022 121.223 -0.103 0.000 2.179 449 L HA -0.140 4.202 4.340 0.003 0.000 0.208 449 L C 2.828 179.650 176.870 -0.079 0.000 1.096 449 L CA 1.469 56.240 54.840 -0.115 0.000 0.779 449 L CB -0.458 41.483 42.059 -0.197 0.000 0.922 449 L HN 0.465 nan 8.230 nan 0.000 0.443 450 Q N -0.004 119.753 119.800 -0.072 0.000 2.230 450 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 450 Q C 1.874 177.839 176.000 -0.059 0.000 0.963 450 Q CA 1.561 57.328 55.803 -0.060 0.000 0.866 450 Q CB -0.379 28.326 28.738 -0.054 0.000 0.931 450 Q HN 0.434 nan 8.270 nan 0.000 0.452 451 I N 0.280 120.818 120.570 -0.054 0.000 2.353 451 I HA -0.197 3.975 4.170 0.003 0.000 0.248 451 I C 2.295 178.385 176.117 -0.044 0.000 1.119 451 I CA 0.779 62.045 61.300 -0.056 0.000 1.417 451 I CB -0.215 37.772 38.000 -0.022 0.000 1.078 451 I HN 0.302 nan 8.210 nan 0.000 0.421 452 L N 0.515 121.719 121.223 -0.033 0.000 2.046 452 L HA -0.160 4.182 4.340 0.003 0.000 0.208 452 L C 2.276 179.127 176.870 -0.032 0.000 1.077 452 L CA 1.973 56.798 54.840 -0.025 0.000 0.747 452 L CB -0.721 41.320 42.059 -0.030 0.000 0.896 452 L HN 0.331 nan 8.230 nan 0.000 0.432 453 G N -0.892 107.884 108.800 -0.041 0.000 2.813 453 G HA2 -0.171 3.791 3.960 0.003 0.000 0.209 453 G HA3 -0.171 3.791 3.960 0.003 0.000 0.209 453 G C 0.630 175.504 174.900 -0.044 0.000 1.150 453 G CA -0.243 44.834 45.100 -0.038 0.000 0.785 453 G HN 0.275 nan 8.290 nan 0.000 0.535 454 N N 1.115 119.779 118.700 -0.060 0.000 2.442 454 N HA 0.333 5.075 4.740 0.003 0.000 0.265 454 N C 1.341 176.806 175.510 -0.075 0.000 1.138 454 N CA 0.266 53.270 53.050 -0.078 0.000 0.956 454 N CB 1.520 39.938 38.487 -0.114 0.000 1.067 454 N HN -0.010 nan 8.380 nan 0.000 0.474 455 A N 3.714 126.498 122.820 -0.061 0.000 2.015 455 A HA -0.129 4.193 4.320 0.003 0.000 0.219 455 A C 1.389 178.943 177.584 -0.050 0.000 1.163 455 A CA 1.330 53.340 52.037 -0.044 0.000 0.646 455 A CB -0.318 18.663 19.000 -0.032 0.000 0.806 455 A HN 0.870 nan 8.150 nan 0.000 0.448 456 E N -1.043 119.107 120.200 -0.083 0.000 2.465 456 E HA 0.171 4.522 4.350 0.003 0.000 0.195 456 E C 0.883 177.370 176.600 -0.189 0.000 1.028 456 E CA -0.085 56.260 56.400 -0.092 0.000 0.899 456 E CB 0.193 29.843 29.700 -0.083 0.000 1.032 456 E HN 0.516 nan 8.360 nan 0.000 0.468 457 K N 0.279 120.542 120.400 -0.227 0.000 3.934 457 K HA 0.438 4.759 4.320 0.003 0.000 0.239 457 K C 0.762 177.366 176.600 0.006 0.000 1.230 457 K CA 0.189 56.260 56.287 -0.361 0.000 1.588 457 K CB 0.329 32.514 32.500 -0.526 0.000 2.333 457 K HN 0.153 nan 8.250 nan 0.000 0.482 458 G N 0.405 109.206 108.800 0.001 0.000 2.508 458 G HA2 -0.240 3.722 3.960 0.003 0.000 0.220 458 G HA3 -0.240 3.722 3.960 0.003 0.000 0.220 458 G C 0.550 175.506 174.900 0.093 0.000 1.287 458 G CA 0.034 45.161 45.100 0.045 0.000 0.916 458 G HN 0.456 nan 8.290 nan 0.000 0.574 459 A N -0.335 122.525 122.820 0.067 0.000 2.066 459 A HA 0.182 4.504 4.320 0.003 0.000 0.218 459 A C 2.144 179.770 177.584 0.070 0.000 1.157 459 A CA 2.329 54.398 52.037 0.053 0.000 0.670 459 A CB -0.370 18.639 19.000 0.015 0.000 0.804 459 A HN 0.817 nan 8.150 nan 0.000 0.453 460 K N -1.279 119.181 120.400 0.100 0.000 2.211 460 K HA -0.125 4.196 4.320 0.003 0.000 0.204 460 K C 0.450 177.034 176.600 -0.027 0.000 1.047 460 K CA 1.281 57.595 56.287 0.044 0.000 0.935 460 K CB -0.218 32.325 32.500 0.071 0.000 0.728 460 K HN 0.464 nan 8.250 nan 0.000 0.452 461 F N 0.688 120.630 119.950 -0.014 0.000 2.692 461 F HA 0.222 4.751 4.527 0.003 0.000 0.303 461 F C 0.298 176.089 175.800 -0.014 0.000 1.114 461 F CA 0.017 58.009 58.000 -0.013 0.000 1.361 461 F CB 0.292 39.284 39.000 -0.014 0.000 1.063 461 F HN -0.146 nan 8.300 nan 0.000 0.550 462 L N -0.797 120.488 121.223 0.102 0.000 2.322 462 L HA 0.456 4.797 4.340 0.003 0.000 0.269 462 L C 0.551 177.429 176.870 0.013 0.000 1.012 462 L CA -1.068 53.803 54.840 0.052 0.000 0.815 462 L CB 1.767 43.850 42.059 0.040 0.000 1.295 462 L HN -0.064 nan 8.230 nan 0.000 0.438 463 S N -1.143 114.561 115.700 0.007 0.000 2.632 463 S HA 0.147 4.618 4.470 0.003 0.000 0.267 463 S C 0.371 174.969 174.600 -0.003 0.000 1.276 463 S CA -0.615 57.583 58.200 -0.004 0.000 0.998 463 S CB 1.336 64.535 63.200 -0.003 0.000 0.953 463 S HN 0.605 nan 8.310 nan 0.000 0.547 464 D N 1.522 121.919 120.400 -0.006 0.000 2.123 464 D HA -0.055 4.586 4.640 0.003 0.000 0.196 464 D C 2.142 178.438 176.300 -0.008 0.000 0.992 464 D CA 2.021 56.016 54.000 -0.008 0.000 0.833 464 D CB -0.758 40.037 40.800 -0.007 0.000 0.954 464 D HN 0.729 nan 8.370 nan 0.000 0.455 465 A N 0.386 123.203 122.820 -0.005 0.000 2.015 465 A HA -0.161 4.161 4.320 0.003 0.000 0.219 465 A C 2.004 179.587 177.584 -0.001 0.000 1.163 465 A CA 1.279 53.313 52.037 -0.004 0.000 0.646 465 A CB -0.366 18.632 19.000 -0.003 0.000 0.806 465 A HN 0.203 nan 8.150 nan 0.000 0.448 466 E N -0.409 119.791 120.200 0.001 0.000 2.076 466 E HA -0.053 4.299 4.350 0.003 0.000 0.190 466 E C 1.773 178.375 176.600 0.003 0.000 0.979 466 E CA 0.927 57.329 56.400 0.003 0.000 0.807 466 E CB -0.188 29.515 29.700 0.005 0.000 0.761 466 E HN 0.684 nan 8.360 nan 0.000 0.454 467 I N 0.916 121.486 120.570 -0.001 0.000 2.252 467 I HA -0.259 3.913 4.170 0.003 0.000 0.245 467 I C 2.227 178.341 176.117 -0.004 0.000 1.102 467 I CA 1.006 62.303 61.300 -0.004 0.000 1.385 467 I CB -0.126 37.868 38.000 -0.010 0.000 1.064 467 I HN 0.099 nan 8.210 nan 0.000 0.414 468 I N 0.221 120.787 120.570 -0.007 0.000 2.286 468 I HA -0.322 3.849 4.170 0.003 0.000 0.248 468 I C 2.684 178.802 176.117 0.002 0.000 1.115 468 I CA 1.353 62.649 61.300 -0.008 0.000 1.392 468 I CB -0.358 37.635 38.000 -0.012 0.000 1.065 468 I HN 0.348 nan 8.210 nan 0.000 0.418 469 Q N 0.573 120.378 119.800 0.009 0.000 2.124 469 Q HA -0.223 4.118 4.340 0.003 0.000 0.202 469 Q C 2.237 178.264 176.000 0.044 0.000 0.977 469 Q CA 1.452 57.268 55.803 0.020 0.000 0.850 469 Q CB 0.109 28.859 28.738 0.019 0.000 0.901 469 Q HN 0.336 nan 8.270 nan 0.000 0.429 470 L N -0.139 121.112 121.223 0.047 0.000 2.093 470 L HA -0.117 4.225 4.340 0.003 0.000 0.208 470 L C 2.280 179.194 176.870 0.073 0.000 1.085 470 L CA 1.016 55.911 54.840 0.092 0.000 0.755 470 L CB -0.840 41.249 42.059 0.049 0.000 0.904 470 L HN 0.111 nan 8.230 nan 0.000 0.435 471 V N -0.496 119.432 119.914 0.022 0.000 2.453 471 V HA -0.241 3.881 4.120 0.003 0.000 0.247 471 V C 1.963 178.051 176.094 -0.010 0.000 1.048 471 V CA 1.688 63.985 62.300 -0.005 0.000 1.049 471 V CB -0.659 31.153 31.823 -0.019 0.000 0.672 471 V HN 0.525 nan 8.190 nan 0.000 0.457 472 N N 0.161 118.860 118.700 -0.002 0.000 2.409 472 N HA 0.009 4.750 4.740 0.003 0.000 0.179 472 N C 1.473 176.971 175.510 -0.019 0.000 1.032 472 N CA 0.848 53.892 53.050 -0.010 0.000 0.898 472 N CB -0.122 38.363 38.487 -0.004 0.000 0.971 472 N HN 0.467 nan 8.380 nan 0.000 0.441 473 A N 0.677 123.490 122.820 -0.011 0.000 2.307 473 A HA 0.103 4.424 4.320 0.003 0.000 0.218 473 A C 0.213 177.668 177.584 -0.214 0.000 1.228 473 A CA 0.056 52.057 52.037 -0.060 0.000 0.857 473 A CB 0.228 19.258 19.000 0.050 0.000 0.897 473 A HN 0.016 nan 8.150 nan 0.000 0.495 474 K N -0.345 119.971 120.400 -0.140 0.000 3.230 474 K HA -0.194 4.127 4.320 0.003 0.000 0.285 474 K C 0.190 176.666 176.600 -0.207 0.000 1.196 474 K CA 1.240 57.435 56.287 -0.155 0.000 0.838 474 K CB -2.537 29.875 32.500 -0.146 0.000 1.262 474 K HN 0.761 nan 8.250 nan 0.000 0.492 475 H N -0.447 118.606 119.070 -0.030 0.000 2.465 475 H HA 0.241 4.798 4.556 0.003 0.000 0.289 475 H C 0.906 176.203 175.328 -0.052 0.000 1.022 475 H CA 0.643 56.672 56.048 -0.033 0.000 1.340 475 H CB 0.572 30.318 29.762 -0.027 0.000 1.437 475 H HN 0.222 nan 8.280 nan 0.000 0.539 476 I N 2.545 123.142 120.570 0.045 0.000 2.418 476 I HA 0.254 4.426 4.170 0.003 0.000 0.287 476 I C -2.409 173.642 176.117 -0.111 0.000 1.008 476 I CA -2.191 59.080 61.300 -0.048 0.000 1.104 476 I CB 2.198 40.169 38.000 -0.048 0.000 1.264 476 I HN -0.213 nan 8.210 nan 0.000 0.438 477 P HA 0.078 nan 4.420 nan 0.000 0.269 477 P C 0.555 177.666 177.300 -0.314 0.000 1.209 477 P CA -0.115 62.810 63.100 -0.292 0.000 0.776 477 P CB 0.999 32.338 31.700 -0.601 0.000 0.876 478 A N 3.101 125.838 122.820 -0.138 0.000 1.972 478 A HA -0.225 4.096 4.320 0.003 0.000 0.219 478 A C 1.826 179.381 177.584 -0.048 0.000 1.169 478 A CA 1.740 53.739 52.037 -0.063 0.000 0.635 478 A CB -1.725 17.282 19.000 0.012 0.000 0.810 478 A HN 0.759 nan 8.150 nan 0.000 0.446 479 Y N -1.313 118.987 120.300 0.000 0.000 2.439 479 Y HA 0.144 4.695 4.550 0.003 0.000 0.292 479 Y C 1.782 177.685 175.900 0.005 0.000 1.130 479 Y CA 1.173 59.275 58.100 0.003 0.000 1.254 479 Y CB -0.346 38.118 38.460 0.006 0.000 1.000 479 Y HN 0.112 nan 8.280 nan 0.000 0.554 480 K N 0.753 120.879 120.400 -0.456 0.000 2.439 480 K HA 0.034 4.356 4.320 0.003 0.000 0.197 480 K C 1.710 178.244 176.600 -0.110 0.000 1.041 480 K CA 0.491 56.622 56.287 -0.260 0.000 0.970 480 K CB -0.176 32.102 32.500 -0.371 0.000 0.773 480 K HN 0.428 nan 8.250 nan 0.000 0.479 481 L N 0.690 121.858 121.223 -0.092 0.000 2.051 481 L HA -0.289 4.053 4.340 0.003 0.000 0.214 481 L C 2.359 179.210 176.870 -0.031 0.000 1.076 481 L CA 1.521 56.329 54.840 -0.054 0.000 0.758 481 L CB -0.379 41.655 42.059 -0.042 0.000 0.890 481 L HN 0.267 nan 8.230 nan 0.000 0.433 482 E N -0.017 120.181 120.200 -0.002 0.000 2.038 482 E HA -0.248 4.104 4.350 0.003 0.000 0.195 482 E C 2.031 178.625 176.600 -0.009 0.000 1.000 482 E CA 2.355 58.764 56.400 0.014 0.000 0.803 482 E CB -0.011 29.726 29.700 0.062 0.000 0.750 482 E HN 0.557 nan 8.360 nan 0.000 0.448 483 T N -1.445 113.112 114.554 0.005 0.000 3.055 483 T HA -0.027 4.325 4.350 0.003 0.000 0.265 483 T C 1.649 176.336 174.700 -0.021 0.000 1.111 483 T CA 0.373 62.472 62.100 -0.001 0.000 1.118 483 T CB 0.029 68.911 68.868 0.023 0.000 0.909 483 T HN 0.002 nan 8.240 nan 0.000 0.501 484 L N 0.422 121.627 121.223 -0.030 0.000 2.127 484 L HA 0.472 4.813 4.340 0.003 0.000 0.203 484 L C 1.038 177.889 176.870 -0.032 0.000 1.080 484 L CA 0.528 55.350 54.840 -0.030 0.000 0.768 484 L CB -0.525 41.512 42.059 -0.037 0.000 0.924 484 L HN 0.332 nan 8.230 nan 0.000 0.444 485 I N -0.242 120.301 120.570 -0.046 0.000 2.519 485 I HA -0.006 4.165 4.170 0.003 0.000 0.287 485 I C 1.297 177.366 176.117 -0.079 0.000 1.047 485 I CA -0.191 61.079 61.300 -0.050 0.000 1.381 485 I CB 1.030 38.999 38.000 -0.050 0.000 1.417 485 I HN 0.142 nan 8.210 nan 0.000 0.540 486 E N 1.924 122.089 120.200 -0.058 0.000 2.076 486 E HA -0.011 4.340 4.350 0.003 0.000 0.190 486 E C 0.105 176.644 176.600 -0.102 0.000 0.979 486 E CA 0.774 57.137 56.400 -0.061 0.000 0.807 486 E CB -0.161 29.528 29.700 -0.019 0.000 0.761 486 E HN 0.545 nan 8.360 nan 0.000 0.454 487 T N 0.083 114.591 114.554 -0.077 0.000 2.867 487 T HA 0.235 4.586 4.350 0.003 0.000 0.282 487 T C 0.110 174.763 174.700 -0.079 0.000 1.000 487 T CA -0.497 61.575 62.100 -0.047 0.000 1.042 487 T CB 1.083 69.965 68.868 0.023 0.000 0.973 487 T HN 0.116 nan 8.240 nan 0.000 0.465 488 H N 0.814 119.922 119.070 0.064 0.000 2.357 488 H HA -0.029 4.528 4.556 0.003 0.000 0.301 488 H C 2.228 177.552 175.328 -0.007 0.000 1.082 488 H CA 1.573 57.647 56.048 0.044 0.000 1.342 488 H CB 0.354 30.190 29.762 0.124 0.000 1.389 488 H HN 0.744 nan 8.280 nan 0.000 0.511 489 E N 0.827 121.158 120.200 0.218 0.000 2.153 489 E HA -0.193 4.159 4.350 0.003 0.000 0.194 489 E C 2.269 178.950 176.600 0.136 0.000 0.988 489 E CA 0.672 57.199 56.400 0.211 0.000 0.811 489 E CB 0.132 30.009 29.700 0.296 0.000 0.746 489 E HN 0.297 nan 8.360 nan 0.000 0.466 490 R N -0.470 120.080 120.500 0.083 0.000 2.090 490 R HA -0.068 4.273 4.340 0.003 0.000 0.228 490 R C 2.324 178.621 176.300 -0.005 0.000 1.110 490 R CA 1.115 57.242 56.100 0.044 0.000 0.973 490 R CB -0.352 29.961 30.300 0.023 0.000 0.869 490 R HN 0.269 nan 8.270 nan 0.000 0.440 491 G N 0.132 108.916 108.800 -0.026 0.000 2.446 491 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 491 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 491 G C 1.391 176.242 174.900 -0.081 0.000 1.168 491 G CA 0.920 45.989 45.100 -0.050 0.000 0.771 491 G HN 0.193 nan 8.290 nan 0.000 0.551 492 V N 0.812 120.655 119.914 -0.119 0.000 2.295 492 V HA -0.194 3.928 4.120 0.003 0.000 0.246 492 V C 3.024 178.979 176.094 -0.232 0.000 1.049 492 V CA 2.250 64.437 62.300 -0.189 0.000 1.024 492 V CB -0.581 31.081 31.823 -0.268 0.000 0.648 492 V HN 0.494 nan 8.190 nan 0.000 0.447 493 S N -0.457 115.142 115.700 -0.169 0.000 2.370 493 S HA -0.169 4.303 4.470 0.003 0.000 0.226 493 S C 1.898 176.401 174.600 -0.162 0.000 1.033 493 S CA 1.877 59.949 58.200 -0.215 0.000 1.011 493 S CB -0.335 62.874 63.200 0.015 0.000 0.852 493 S HN 0.528 nan 8.310 nan 0.000 0.457 494 I N 0.552 121.064 120.570 -0.098 0.000 2.406 494 I HA -0.033 4.139 4.170 0.003 0.000 0.249 494 I C 2.733 178.800 176.117 -0.084 0.000 1.122 494 I CA 0.898 62.153 61.300 -0.074 0.000 1.431 494 I CB -0.277 37.694 38.000 -0.048 0.000 1.087 494 I HN 0.280 nan 8.210 nan 0.000 0.424 495 R N 1.210 121.653 120.500 -0.094 0.000 2.091 495 R HA -0.167 4.174 4.340 0.003 0.000 0.238 495 R C 2.399 178.637 176.300 -0.103 0.000 1.136 495 R CA 1.533 57.583 56.100 -0.084 0.000 0.959 495 R CB -0.086 30.166 30.300 -0.079 0.000 0.856 495 R HN 0.209 nan 8.270 nan 0.000 0.437 496 R N -0.148 120.255 120.500 -0.161 0.000 2.081 496 R HA -0.128 4.214 4.340 0.003 0.000 0.235 496 R C 2.491 178.714 176.300 -0.128 0.000 1.131 496 R CA 1.944 57.936 56.100 -0.179 0.000 0.960 496 R CB -0.180 29.928 30.300 -0.321 0.000 0.856 496 R HN 0.405 nan 8.270 nan 0.000 0.436 497 Q N 0.319 120.049 119.800 -0.116 0.000 2.084 497 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 497 Q C 2.184 178.150 176.000 -0.056 0.000 0.978 497 Q CA 1.244 57.001 55.803 -0.077 0.000 0.844 497 Q CB -0.049 28.651 28.738 -0.062 0.000 0.898 497 Q HN 0.327 nan 8.270 nan 0.000 0.426 498 L N 0.014 121.206 121.223 -0.053 0.000 2.056 498 L HA -0.197 4.145 4.340 0.003 0.000 0.207 498 L C 2.326 179.176 176.870 -0.035 0.000 1.078 498 L CA 0.505 55.322 54.840 -0.038 0.000 0.749 498 L CB -0.463 41.576 42.059 -0.034 0.000 0.901 498 L HN 0.252 nan 8.230 nan 0.000 0.433 499 L N -0.584 120.613 121.223 -0.042 0.000 2.042 499 L HA -0.195 4.146 4.340 0.003 0.000 0.210 499 L C 2.562 179.412 176.870 -0.033 0.000 1.076 499 L CA 1.801 56.619 54.840 -0.036 0.000 0.749 499 L CB -0.591 41.441 42.059 -0.045 0.000 0.893 499 L HN 0.110 nan 8.230 nan 0.000 0.432 500 S N -0.452 115.223 115.700 -0.042 0.000 2.382 500 S HA -0.193 4.279 4.470 0.003 0.000 0.228 500 S C 1.849 176.434 174.600 -0.025 0.000 1.027 500 S CA 1.498 59.677 58.200 -0.036 0.000 0.991 500 S CB -0.275 62.898 63.200 -0.044 0.000 0.823 500 S HN 0.485 nan 8.310 nan 0.000 0.469 501 K N 1.018 121.404 120.400 -0.024 0.000 2.283 501 K HA 0.025 4.346 4.320 0.003 0.000 0.202 501 K C 1.734 178.326 176.600 -0.014 0.000 1.048 501 K CA 0.779 57.055 56.287 -0.017 0.000 0.948 501 K CB 0.005 32.495 32.500 -0.017 0.000 0.742 501 K HN 0.264 nan 8.250 nan 0.000 0.458 502 K N 0.420 120.811 120.400 -0.014 0.000 2.400 502 K HA 0.094 4.415 4.320 0.003 0.000 0.194 502 K C 0.283 176.878 176.600 -0.008 0.000 1.033 502 K CA 0.209 56.490 56.287 -0.010 0.000 1.021 502 K CB 0.159 32.653 32.500 -0.009 0.000 0.808 502 K HN 0.069 nan 8.250 nan 0.000 0.505 503 L N 0.855 122.072 121.223 -0.010 0.000 2.399 503 L HA 0.091 4.433 4.340 0.003 0.000 0.266 503 L C 1.750 178.617 176.870 -0.005 0.000 1.114 503 L CA -0.395 54.441 54.840 -0.007 0.000 0.804 503 L CB 1.429 43.483 42.059 -0.009 0.000 1.146 503 L HN 0.042 nan 8.230 nan 0.000 0.451 504 S N -0.314 115.385 115.700 -0.002 0.000 2.423 504 S HA -0.038 4.433 4.470 0.003 0.000 0.231 504 S C 0.666 175.266 174.600 0.000 0.000 1.014 504 S CA 0.675 58.875 58.200 -0.001 0.000 0.965 504 S CB 0.020 63.221 63.200 0.001 0.000 0.785 504 S HN 0.630 nan 8.310 nan 0.000 0.495 505 E N 1.635 121.836 120.200 0.000 0.000 2.186 505 E HA 0.349 4.700 4.350 0.003 0.000 0.255 505 E C -2.292 174.306 176.600 -0.003 0.000 0.881 505 E CA -2.408 53.993 56.400 0.002 0.000 0.752 505 E CB 1.963 31.668 29.700 0.008 0.000 1.176 505 E HN 0.112 nan 8.360 nan 0.000 0.421 506 P HA -0.127 nan 4.420 nan 0.000 0.219 506 P C 0.985 178.275 177.300 -0.018 0.000 1.146 506 P CA 1.008 64.100 63.100 -0.013 0.000 0.808 506 P CB 0.312 32.005 31.700 -0.012 0.000 0.779 507 S N -1.836 113.856 115.700 -0.013 0.000 2.614 507 S HA 0.077 4.549 4.470 0.003 0.000 0.230 507 S C 1.539 176.132 174.600 -0.012 0.000 0.952 507 S CA 0.143 58.329 58.200 -0.022 0.000 0.949 507 S CB -1.119 62.068 63.200 -0.021 0.000 0.786 507 S HN 0.123 nan 8.310 nan 0.000 0.478 508 S N 1.947 117.646 115.700 -0.001 0.000 2.442 508 S HA 0.074 4.545 4.470 0.003 0.000 0.236 508 S C 1.455 176.064 174.600 0.015 0.000 1.007 508 S CA 0.557 58.767 58.200 0.017 0.000 0.965 508 S CB -0.745 62.464 63.200 0.014 0.000 0.773 508 S HN 0.602 nan 8.310 nan 0.000 0.504 509 L N 0.858 122.073 121.223 -0.014 0.000 2.591 509 L HA 0.150 4.492 4.340 0.003 0.000 0.228 509 L C 2.734 179.583 176.870 -0.036 0.000 1.133 509 L CA 0.182 55.009 54.840 -0.022 0.000 0.880 509 L CB -0.504 41.524 42.059 -0.051 0.000 1.033 509 L HN 0.381 nan 8.230 nan 0.000 0.450 510 Q N 0.591 120.342 119.800 -0.081 0.000 2.133 510 Q HA -0.251 4.090 4.340 0.003 0.000 0.208 510 Q C 1.310 177.133 176.000 -0.296 0.000 0.991 510 Q CA 2.167 57.835 55.803 -0.226 0.000 0.867 510 Q CB -0.046 28.466 28.738 -0.376 0.000 0.911 510 Q HN 0.574 nan 8.270 nan 0.000 0.417 511 Y N -0.772 119.529 120.300 0.002 0.000 2.458 511 Y HA 0.142 4.694 4.550 0.003 0.000 0.256 511 Y C 0.046 175.926 175.900 -0.034 0.000 1.159 511 Y CA -0.762 57.333 58.100 -0.010 0.000 1.261 511 Y CB 0.728 39.182 38.460 -0.010 0.000 1.119 511 Y HN 0.100 nan 8.280 nan 0.000 0.524 512 L N 4.759 126.023 121.223 0.069 0.000 2.325 512 L HA 0.337 4.678 4.340 0.003 0.000 0.284 512 L C -2.417 174.429 176.870 -0.040 0.000 1.089 512 L CA -2.242 52.592 54.840 -0.011 0.000 0.836 512 L CB 0.054 42.104 42.059 -0.015 0.000 1.184 512 L HN -0.160 nan 8.230 nan 0.000 0.444 513 P HA 0.138 nan 4.420 nan 0.000 0.274 513 P C -0.998 176.140 177.300 -0.269 0.000 1.231 513 P CA 0.166 63.099 63.100 -0.279 0.000 0.790 513 P CB 0.740 32.124 31.700 -0.526 0.000 0.951 514 Y N -1.209 119.020 120.300 -0.117 0.000 2.472 514 Y HA 0.393 4.944 4.550 0.002 0.000 0.283 514 Y C 0.673 176.820 175.900 0.411 0.000 1.038 514 Y CA -0.631 57.582 58.100 0.189 0.000 1.126 514 Y CB -0.029 38.524 38.460 0.155 0.000 1.374 514 Y HN -0.005 nan 8.280 nan 0.000 0.576 515 R N 2.888 123.167 120.500 -0.368 0.000 2.594 515 R HA 0.081 4.422 4.340 0.003 0.000 0.272 515 R C -0.406 175.946 176.300 0.087 0.000 1.074 515 R CA 0.696 56.663 56.100 -0.222 0.000 1.105 515 R CB 0.045 30.115 30.300 -0.383 0.000 1.008 515 R HN 0.361 nan 8.270 nan 0.000 0.472 516 D N 0.164 120.621 120.400 0.095 0.000 2.837 516 D HA -0.264 4.378 4.640 0.003 0.000 0.230 516 D C -0.775 175.553 176.300 0.048 0.000 1.152 516 D CA 1.257 55.296 54.000 0.065 0.000 0.736 516 D CB -1.341 39.478 40.800 0.032 0.000 1.084 516 D HN 0.434 nan 8.370 nan 0.000 0.429 517 Y N 0.948 121.169 120.300 -0.131 0.000 2.420 517 Y HA 0.415 4.967 4.550 0.003 0.000 0.334 517 Y C 0.331 175.955 175.900 -0.460 0.000 1.094 517 Y CA -1.374 56.492 58.100 -0.389 0.000 1.126 517 Y CB 1.056 39.163 38.460 -0.589 0.000 1.217 517 Y HN -0.230 nan 8.280 nan 0.000 0.462 518 N N 4.272 122.257 118.700 -1.192 0.000 2.739 518 N HA -0.002 4.740 4.740 0.003 0.000 0.266 518 N C -0.320 174.752 175.510 -0.730 0.000 1.168 518 N CA 0.432 53.021 53.050 -0.769 0.000 1.055 518 N CB -0.628 37.496 38.487 -0.606 0.000 1.393 518 N HN 0.725 nan 8.380 nan 0.000 0.514 519 Y N 0.080 120.261 120.300 -0.198 0.000 2.616 519 Y HA -0.151 4.400 4.550 0.003 0.000 0.296 519 Y C 2.433 178.142 175.900 -0.318 0.000 1.154 519 Y CA 0.616 58.653 58.100 -0.106 0.000 1.325 519 Y CB 0.073 38.558 38.460 0.041 0.000 1.007 519 Y HN 0.524 nan 8.280 nan 0.000 0.542 520 S N 0.011 115.592 115.700 -0.198 0.000 2.399 520 S HA -0.152 4.319 4.470 0.003 0.000 0.231 520 S C 1.533 176.038 174.600 -0.159 0.000 1.022 520 S CA 1.048 59.107 58.200 -0.234 0.000 0.983 520 S CB -0.607 62.536 63.200 -0.096 0.000 0.803 520 S HN 0.563 nan 8.310 nan 0.000 0.480 521 L N 0.702 121.842 121.223 -0.139 0.000 2.567 521 L HA 0.243 4.585 4.340 0.003 0.000 0.225 521 L C 1.800 178.648 176.870 -0.037 0.000 1.119 521 L CA -0.009 54.779 54.840 -0.087 0.000 0.871 521 L CB 0.094 42.090 42.059 -0.106 0.000 1.036 521 L HN 0.247 nan 8.230 nan 0.000 0.459 522 V N -1.576 118.333 119.914 -0.010 0.000 2.690 522 V HA 0.077 4.198 4.120 0.003 0.000 0.240 522 V C 1.027 177.163 176.094 0.070 0.000 1.078 522 V CA 0.239 62.587 62.300 0.080 0.000 1.102 522 V CB 0.042 31.999 31.823 0.224 0.000 0.800 522 V HN 0.189 nan 8.190 nan 0.000 0.479 523 M N 1.357 120.972 119.600 0.026 0.000 2.246 523 M HA 0.431 4.912 4.480 0.003 0.000 0.350 523 M C 1.179 177.508 176.300 0.048 0.000 1.406 523 M CA 1.181 56.507 55.300 0.043 0.000 1.089 523 M CB -0.154 32.462 32.600 0.027 0.000 1.782 523 M HN 0.422 nan 8.290 nan 0.000 0.457 524 G N 2.481 111.321 108.800 0.067 0.000 2.153 524 G HA2 -0.130 3.832 3.960 0.003 0.000 0.252 524 G HA3 -0.130 3.832 3.960 0.003 0.000 0.252 524 G C 0.443 175.369 174.900 0.043 0.000 0.994 524 G CA 0.550 45.685 45.100 0.059 0.000 0.698 524 G HN 1.118 nan 8.290 nan 0.000 0.521 525 A N -2.801 120.044 122.820 0.041 0.000 1.704 525 A HA 0.492 4.813 4.320 0.003 0.000 0.205 525 A C 1.721 179.328 177.584 0.038 0.000 1.837 525 A CA 1.646 53.703 52.037 0.033 0.000 1.364 525 A CB -0.183 18.830 19.000 0.022 0.000 1.377 525 A HN 0.892 nan 8.150 nan 0.000 0.390 526 C N -1.187 118.144 119.300 0.051 0.000 3.123 526 C HA 0.594 5.055 4.460 0.003 0.000 0.399 526 C C 0.546 175.579 174.990 0.071 0.000 1.320 526 C CA 0.110 59.163 59.018 0.059 0.000 1.949 526 C CB -0.336 27.444 27.740 0.068 0.000 2.692 526 C HN 0.700 nan 8.230 nan 0.000 0.623 527 C N 0.898 120.247 119.300 0.082 0.000 3.284 527 C HA 0.596 5.058 4.460 0.003 0.000 0.338 527 C C -1.901 173.140 174.990 0.085 0.000 1.237 527 C CA -0.277 58.793 59.018 0.086 0.000 1.276 527 C CB 0.958 28.765 27.740 0.111 0.000 1.601 527 C HN 0.525 nan 8.230 nan 0.000 0.494 528 E N 1.010 121.252 120.200 0.070 0.000 2.378 528 E HA 0.518 4.870 4.350 0.003 0.000 0.265 528 E C -0.241 176.392 176.600 0.055 0.000 0.932 528 E CA -0.583 55.855 56.400 0.064 0.000 0.795 528 E CB 0.665 30.397 29.700 0.053 0.000 1.296 528 E HN 0.706 nan 8.360 nan 0.000 0.438 529 N N -0.733 117.996 118.700 0.048 0.000 2.714 529 N HA -0.166 4.576 4.740 0.003 0.000 0.252 529 N C -1.055 174.467 175.510 0.020 0.000 1.014 529 N CA -0.076 52.993 53.050 0.032 0.000 0.735 529 N CB -0.988 37.517 38.487 0.031 0.000 0.924 529 N HN 0.054 nan 8.380 nan 0.000 0.540 530 V N 1.536 121.460 119.914 0.016 0.000 2.508 530 V HA 0.094 4.215 4.120 0.003 0.000 0.281 530 V C 1.500 177.573 176.094 -0.036 0.000 1.041 530 V CA 0.197 62.509 62.300 0.020 0.000 1.016 530 V CB 0.794 32.643 31.823 0.043 0.000 0.984 530 V HN 0.378 nan 8.190 nan 0.000 0.478 531 I N 1.744 122.310 120.570 -0.007 0.000 4.025 531 I HA 0.753 4.924 4.170 0.003 0.000 0.336 531 I C 0.732 176.849 176.117 -0.001 0.000 1.390 531 I CA 0.329 61.597 61.300 -0.053 0.000 1.099 531 I CB 0.328 38.294 38.000 -0.056 0.000 1.049 531 I HN 0.711 nan 8.210 nan 0.000 0.394 532 G N 1.517 110.395 108.800 0.130 0.000 2.347 532 G HA2 0.177 4.139 3.960 0.003 0.000 0.224 532 G HA3 0.177 4.139 3.960 0.003 0.000 0.224 532 G C -1.813 173.231 174.900 0.239 0.000 1.318 532 G CA -0.227 45.015 45.100 0.236 0.000 1.016 532 G HN 0.437 nan 8.290 nan 0.000 0.469 533 Y N -2.333 117.981 120.300 0.023 0.000 2.597 533 Y HA 0.865 5.416 4.550 0.002 0.000 0.340 533 Y C -0.642 175.216 175.900 -0.071 0.000 1.097 533 Y CA -1.850 56.172 58.100 -0.130 0.000 1.037 533 Y CB 1.990 40.165 38.460 -0.476 0.000 1.305 533 Y HN 0.768 nan 8.280 nan 0.000 0.463 534 M N 4.585 124.249 119.600 0.107 0.000 2.044 534 M HA 0.579 5.061 4.480 0.003 0.000 0.333 534 M C -2.999 173.378 176.300 0.128 0.000 1.004 534 M CA -3.012 52.324 55.300 0.061 0.000 0.954 534 M CB 0.786 33.411 32.600 0.041 0.000 1.468 534 M HN 0.499 nan 8.290 nan 0.000 0.414 535 P HA 0.327 nan 4.420 nan 0.000 0.282 535 P C -1.188 176.157 177.300 0.075 0.000 1.262 535 P CA -0.198 62.986 63.100 0.140 0.000 0.773 535 P CB 0.300 32.096 31.700 0.161 0.000 0.879 536 I N 5.081 125.688 120.570 0.061 0.000 2.362 536 I HA 0.296 4.468 4.170 0.003 0.000 0.289 536 I C -2.123 174.018 176.117 0.039 0.000 0.994 536 I CA -3.086 58.240 61.300 0.044 0.000 1.158 536 I CB 0.797 38.822 38.000 0.041 0.000 1.315 536 I HN 0.154 nan 8.210 nan 0.000 0.451 537 P HA 0.127 nan 4.420 nan 0.000 0.265 537 P C -0.491 176.826 177.300 0.028 0.000 1.193 537 P CA -0.027 63.090 63.100 0.029 0.000 0.765 537 P CB 0.669 32.383 31.700 0.023 0.000 0.823 538 V N 3.037 122.967 119.914 0.027 0.000 2.448 538 V HA 0.711 4.833 4.120 0.003 0.000 0.295 538 V C 0.721 176.830 176.094 0.024 0.000 1.025 538 V CA -0.213 62.103 62.300 0.027 0.000 0.859 538 V CB 1.632 33.471 31.823 0.026 0.000 0.988 538 V HN 0.790 nan 8.190 nan 0.000 0.431 539 G N 2.272 111.087 108.800 0.025 0.000 2.600 539 G HA2 0.668 4.630 3.960 0.003 0.000 0.303 539 G HA3 0.668 4.630 3.960 0.003 0.000 0.303 539 G C -1.529 173.387 174.900 0.027 0.000 1.253 539 G CA -0.727 44.388 45.100 0.024 0.000 0.974 539 G HN 0.683 nan 8.290 nan 0.000 0.483 540 V N -0.020 119.910 119.914 0.026 0.000 2.487 540 V HA 0.796 4.918 4.120 0.003 0.000 0.298 540 V C -0.229 175.883 176.094 0.031 0.000 1.028 540 V CA -0.470 61.848 62.300 0.031 0.000 0.860 540 V CB 1.162 33.003 31.823 0.030 0.000 0.991 540 V HN 1.329 nan 8.190 nan 0.000 0.427 541 A N 4.812 127.654 122.820 0.037 0.000 2.303 541 A HA 1.037 5.359 4.320 0.003 0.000 0.320 541 A C 0.202 177.814 177.584 0.047 0.000 1.192 541 A CA 0.226 52.286 52.037 0.038 0.000 0.821 541 A CB 1.224 20.247 19.000 0.038 0.000 1.188 541 A HN 2.123 nan 8.150 nan 0.000 0.492 542 G N 1.669 110.494 108.800 0.043 0.000 2.320 542 G HA2 0.511 4.473 3.960 0.003 0.000 0.297 542 G HA3 0.511 4.473 3.960 0.003 0.000 0.297 542 G C -3.448 171.472 174.900 0.033 0.000 1.344 542 G CA -0.574 44.556 45.100 0.050 0.000 0.851 542 G HN 0.632 nan 8.290 nan 0.000 0.567 543 P HA 0.409 nan 4.420 nan 0.000 0.271 543 P C -0.594 176.742 177.300 0.060 0.000 1.216 543 P CA -0.288 62.836 63.100 0.039 0.000 0.771 543 P CB 1.611 33.317 31.700 0.011 0.000 0.864 544 L N 4.875 126.162 121.223 0.107 0.000 2.261 544 L HA 0.279 4.621 4.340 0.003 0.000 0.289 544 L C -0.630 176.336 176.870 0.160 0.000 1.059 544 L CA -0.324 54.594 54.840 0.130 0.000 0.816 544 L CB 0.009 42.162 42.059 0.156 0.000 1.191 544 L HN 0.352 nan 8.230 nan 0.000 0.431 545 C N 6.518 125.879 119.300 0.100 0.000 2.192 545 C HA 0.553 5.014 4.460 0.003 0.000 0.337 545 C C -0.103 174.953 174.990 0.110 0.000 1.103 545 C CA -0.639 58.427 59.018 0.081 0.000 1.581 545 C CB -0.945 26.820 27.740 0.041 0.000 2.070 545 C HN 0.699 nan 8.230 nan 0.000 0.485 546 L N 4.295 125.627 121.223 0.182 0.000 2.406 546 L HA 0.482 4.824 4.340 0.003 0.000 0.272 546 L C -0.258 176.731 176.870 0.199 0.000 0.980 546 L CA 0.531 55.488 54.840 0.194 0.000 0.831 546 L CB 0.887 43.089 42.059 0.239 0.000 1.253 546 L HN 0.655 nan 8.230 nan 0.000 0.406 547 D N 4.124 124.593 120.400 0.115 0.000 2.708 547 D HA -0.236 4.405 4.640 0.003 0.000 0.236 547 D C 0.286 176.629 176.300 0.071 0.000 1.146 547 D CA 1.292 55.347 54.000 0.091 0.000 0.662 547 D CB -0.541 40.322 40.800 0.105 0.000 1.059 547 D HN 0.974 nan 8.370 nan 0.000 0.428 548 E N -2.648 117.581 120.200 0.048 0.000 3.496 548 E HA -0.277 4.074 4.350 0.003 0.000 0.300 548 E C 0.268 176.856 176.600 -0.020 0.000 0.877 548 E CA 1.278 57.687 56.400 0.015 0.000 1.050 548 E CB -0.761 28.946 29.700 0.012 0.000 1.532 548 E HN 0.524 nan 8.360 nan 0.000 0.447 549 K N 0.265 120.646 120.400 -0.031 0.000 2.303 549 K HA 0.568 4.889 4.320 0.003 0.000 0.233 549 K C -0.239 176.213 176.600 -0.247 0.000 1.046 549 K CA -0.665 55.507 56.287 -0.192 0.000 0.895 549 K CB 1.272 33.576 32.500 -0.327 0.000 1.220 549 K HN -0.042 nan 8.250 nan 0.000 0.470 550 E N 0.904 120.831 120.200 -0.456 0.000 2.246 550 E HA 0.331 4.683 4.350 0.003 0.000 0.266 550 E C -1.457 174.828 176.600 -0.525 0.000 0.880 550 E CA -0.479 55.732 56.400 -0.315 0.000 0.762 550 E CB 1.413 31.018 29.700 -0.159 0.000 1.180 550 E HN 0.248 nan 8.360 nan 0.000 0.416 551 F N 1.438 121.390 119.950 0.003 0.000 2.520 551 F HA 0.276 4.805 4.527 0.003 0.000 0.322 551 F C 0.258 176.062 175.800 0.005 0.000 1.103 551 F CA -0.998 57.004 58.000 0.004 0.000 0.926 551 F CB 1.736 40.739 39.000 0.005 0.000 1.154 551 F HN 0.110 nan 8.300 nan 0.000 0.453 552 Q N 3.222 123.129 119.800 0.179 0.000 2.368 552 Q HA 0.401 4.742 4.340 0.003 0.000 0.256 552 Q C -0.852 175.217 176.000 0.114 0.000 0.980 552 Q CA -0.501 55.368 55.803 0.110 0.000 0.887 552 Q CB 2.062 30.837 28.738 0.063 0.000 1.221 552 Q HN 0.392 nan 8.270 nan 0.000 0.458 553 V N 5.691 125.660 119.914 0.092 0.000 2.350 553 V HA 0.318 4.440 4.120 0.003 0.000 0.276 553 V C -2.030 174.094 176.094 0.049 0.000 1.028 553 V CA -1.742 60.598 62.300 0.068 0.000 0.860 553 V CB 1.266 33.121 31.823 0.053 0.000 0.990 553 V HN 0.553 nan 8.190 nan 0.000 0.453 554 P HA 0.428 nan 4.420 nan 0.000 0.279 554 P C -0.903 176.420 177.300 0.038 0.000 1.239 554 P CA -0.400 62.722 63.100 0.037 0.000 0.789 554 P CB 1.016 32.737 31.700 0.034 0.000 0.933 555 M N 2.077 121.699 119.600 0.036 0.000 2.149 555 M HA 0.436 4.917 4.480 0.003 0.000 0.273 555 M C -0.751 175.570 176.300 0.035 0.000 0.972 555 M CA -0.588 54.734 55.300 0.037 0.000 0.984 555 M CB 2.466 35.087 32.600 0.034 0.000 1.699 555 M HN 0.295 nan 8.290 nan 0.000 0.462 556 A N 2.596 125.440 122.820 0.039 0.000 2.260 556 A HA 0.765 5.087 4.320 0.003 0.000 0.312 556 A C -0.219 177.385 177.584 0.035 0.000 1.321 556 A CA -0.271 51.788 52.037 0.037 0.000 0.928 556 A CB 0.684 19.709 19.000 0.041 0.000 1.158 556 A HN 0.732 nan 8.150 nan 0.000 0.542 557 T N 0.158 114.730 114.554 0.030 0.000 2.821 557 T HA 0.566 4.917 4.350 0.003 0.000 0.306 557 T C 0.431 175.144 174.700 0.022 0.000 1.313 557 T CA 0.379 62.494 62.100 0.026 0.000 1.012 557 T CB 1.469 70.353 68.868 0.026 0.000 1.298 557 T HN 0.966 nan 8.240 nan 0.000 0.502 558 T N -0.748 113.818 114.554 0.019 0.000 3.200 558 T HA 0.391 4.742 4.350 0.003 0.000 0.284 558 T C 0.149 174.856 174.700 0.011 0.000 1.009 558 T CA -0.359 61.749 62.100 0.014 0.000 0.907 558 T CB -0.076 68.799 68.868 0.012 0.000 1.120 558 T HN 0.566 nan 8.240 nan 0.000 0.534 559 E N 1.493 121.701 120.200 0.014 0.000 2.081 559 E HA 0.514 4.865 4.350 0.003 0.000 0.281 559 E C 0.594 177.200 176.600 0.011 0.000 0.986 559 E CA -0.776 55.632 56.400 0.012 0.000 0.796 559 E CB 0.476 30.186 29.700 0.017 0.000 1.085 559 E HN 0.495 nan 8.360 nan 0.000 0.398 560 G N 2.652 111.455 108.800 0.006 0.000 2.353 560 G HA2 0.037 3.998 3.960 0.003 0.000 0.239 560 G HA3 0.037 3.998 3.960 0.003 0.000 0.239 560 G C 0.563 175.464 174.900 0.001 0.000 1.295 560 G CA 0.020 45.123 45.100 0.004 0.000 0.884 560 G HN 0.949 nan 8.290 nan 0.000 0.537 561 C N 0.951 120.252 119.300 0.001 0.000 5.189 561 C HA -0.190 4.272 4.460 0.003 0.000 0.253 561 C C 2.301 177.290 174.990 -0.000 0.000 1.601 561 C CA 0.608 59.624 59.018 -0.004 0.000 1.533 561 C CB -2.046 25.686 27.740 -0.012 0.000 2.164 561 C HN 0.866 nan 8.230 nan 0.000 0.604 562 L N 1.409 122.639 121.223 0.011 0.000 2.056 562 L HA 0.011 4.353 4.340 0.003 0.000 0.207 562 L C 2.229 179.121 176.870 0.037 0.000 1.078 562 L CA 2.558 57.416 54.840 0.029 0.000 0.749 562 L CB -0.538 41.548 42.059 0.046 0.000 0.901 562 L HN 0.318 nan 8.230 nan 0.000 0.433 563 V N 0.190 120.121 119.914 0.028 0.000 2.307 563 V HA -0.215 3.906 4.120 0.003 0.000 0.245 563 V C 2.821 178.929 176.094 0.023 0.000 1.045 563 V CA 1.528 63.845 62.300 0.029 0.000 1.024 563 V CB -1.425 30.413 31.823 0.024 0.000 0.651 563 V HN 0.585 nan 8.190 nan 0.000 0.449 564 A N -0.592 122.236 122.820 0.014 0.000 1.902 564 A HA -0.232 4.090 4.320 0.003 0.000 0.217 564 A C 2.559 180.147 177.584 0.006 0.000 1.181 564 A CA 2.240 54.282 52.037 0.008 0.000 0.623 564 A CB -0.773 18.227 19.000 0.001 0.000 0.818 564 A HN 0.473 nan 8.150 nan 0.000 0.443 565 S N -1.035 114.667 115.700 0.004 0.000 2.383 565 S HA -0.120 4.351 4.470 0.003 0.000 0.227 565 S C 1.986 176.598 174.600 0.021 0.000 1.026 565 S CA 2.056 60.255 58.200 -0.002 0.000 0.981 565 S CB -0.519 62.666 63.200 -0.025 0.000 0.818 565 S HN 0.615 nan 8.310 nan 0.000 0.472 566 T N 1.737 116.317 114.554 0.042 0.000 2.904 566 T HA -0.015 4.337 4.350 0.003 0.000 0.267 566 T C 1.710 176.434 174.700 0.039 0.000 1.059 566 T CA 1.319 63.454 62.100 0.058 0.000 1.137 566 T CB -0.511 68.397 68.868 0.066 0.000 0.879 566 T HN 0.471 nan 8.240 nan 0.000 0.467 567 N N 1.189 119.907 118.700 0.030 0.000 2.270 567 N HA -0.024 4.718 4.740 0.003 0.000 0.181 567 N C 1.868 177.389 175.510 0.019 0.000 1.016 567 N CA 0.846 53.910 53.050 0.025 0.000 0.870 567 N CB -0.134 38.365 38.487 0.020 0.000 0.979 567 N HN 0.283 nan 8.380 nan 0.000 0.431 568 R N -0.523 119.985 120.500 0.014 0.000 2.092 568 R HA -0.015 4.327 4.340 0.003 0.000 0.231 568 R C 2.040 178.347 176.300 0.012 0.000 1.119 568 R CA 1.441 57.545 56.100 0.008 0.000 0.970 568 R CB -0.611 29.689 30.300 -0.000 0.000 0.864 568 R HN 0.300 nan 8.270 nan 0.000 0.440 569 G N 0.189 109.001 108.800 0.019 0.000 2.418 569 G HA2 -0.277 3.685 3.960 0.003 0.000 0.217 569 G HA3 -0.277 3.685 3.960 0.003 0.000 0.217 569 G C 1.518 176.431 174.900 0.022 0.000 1.158 569 G CA 0.959 46.072 45.100 0.023 0.000 0.771 569 G HN 0.421 nan 8.290 nan 0.000 0.545 570 C N -0.125 119.191 119.300 0.026 0.000 2.425 570 C HA 0.043 4.505 4.460 0.003 0.000 0.277 570 C C 2.849 177.853 174.990 0.024 0.000 1.280 570 C CA 0.934 59.970 59.018 0.029 0.000 1.744 570 C CB -0.706 27.056 27.740 0.036 0.000 1.989 570 C HN 0.492 nan 8.230 nan 0.000 0.491 571 R N 1.802 122.313 120.500 0.018 0.000 2.073 571 R HA -0.052 4.290 4.340 0.003 0.000 0.234 571 R C 2.195 178.502 176.300 0.012 0.000 1.134 571 R CA 2.145 58.253 56.100 0.013 0.000 0.952 571 R CB -0.889 29.417 30.300 0.009 0.000 0.850 571 R HN 0.423 nan 8.270 nan 0.000 0.433 572 A N 0.275 123.101 122.820 0.010 0.000 1.940 572 A HA -0.129 4.192 4.320 0.003 0.000 0.219 572 A C 2.301 179.891 177.584 0.010 0.000 1.176 572 A CA 1.753 53.795 52.037 0.009 0.000 0.631 572 A CB -0.628 18.376 19.000 0.007 0.000 0.814 572 A HN 0.397 nan 8.150 nan 0.000 0.446 573 I N -0.687 119.890 120.570 0.012 0.000 2.286 573 I HA -0.143 4.029 4.170 0.003 0.000 0.245 573 I C 2.704 178.831 176.117 0.017 0.000 1.104 573 I CA 1.034 62.342 61.300 0.013 0.000 1.397 573 I CB -0.581 37.429 38.000 0.016 0.000 1.072 573 I HN 0.389 nan 8.210 nan 0.000 0.417 574 G N 1.040 109.851 108.800 0.019 0.000 2.404 574 G HA2 -0.161 3.801 3.960 0.003 0.000 0.215 574 G HA3 -0.161 3.801 3.960 0.003 0.000 0.215 574 G C 1.656 176.564 174.900 0.013 0.000 1.174 574 G CA 0.393 45.503 45.100 0.017 0.000 0.780 574 G HN 0.264 nan 8.290 nan 0.000 0.537 575 L N 0.912 122.142 121.223 0.011 0.000 2.376 575 L HA 0.110 4.452 4.340 0.003 0.000 0.219 575 L C 2.708 179.584 176.870 0.011 0.000 1.133 575 L CA 0.505 55.351 54.840 0.010 0.000 0.816 575 L CB -0.122 41.942 42.059 0.008 0.000 0.933 575 L HN 0.325 nan 8.230 nan 0.000 0.449 576 G N -1.185 107.622 108.800 0.013 0.000 2.985 576 G HA2 0.288 4.250 3.960 0.003 0.000 0.209 576 G HA3 0.288 4.250 3.960 0.003 0.000 0.209 576 G C 1.223 176.134 174.900 0.019 0.000 1.165 576 G CA 0.527 45.637 45.100 0.016 0.000 0.776 576 G HN 0.466 nan 8.290 nan 0.000 0.541 577 G N -1.683 107.128 108.800 0.018 0.000 2.195 577 G HA2 0.320 4.282 3.960 0.003 0.000 0.224 577 G HA3 0.320 4.282 3.960 0.003 0.000 0.224 577 G C 0.863 175.776 174.900 0.022 0.000 0.990 577 G CA 0.507 45.618 45.100 0.019 0.000 0.639 577 G HN 2.123 nan 8.290 nan 0.000 0.514 578 G N -1.067 107.747 108.800 0.023 0.000 2.663 578 G HA2 0.515 4.477 3.960 0.003 0.000 0.686 578 G HA3 0.515 4.477 3.960 0.003 0.000 0.686 578 G C -0.072 174.846 174.900 0.030 0.000 1.288 578 G CA 0.817 45.934 45.100 0.029 0.000 0.836 578 G HN 2.208 nan 8.290 nan 0.000 0.584 579 A N -0.174 122.667 122.820 0.035 0.000 2.337 579 A HA 0.977 5.299 4.320 0.003 0.000 0.331 579 A C 0.326 177.933 177.584 0.038 0.000 1.137 579 A CA 0.448 52.502 52.037 0.027 0.000 0.807 579 A CB 1.642 20.653 19.000 0.019 0.000 1.250 579 A HN 1.961 nan 8.150 nan 0.000 0.468 580 S N 0.284 116.003 115.700 0.032 0.000 2.536 580 S HA 0.811 5.282 4.470 0.003 0.000 0.298 580 S C -0.303 174.312 174.600 0.024 0.000 1.083 580 S CA -0.362 57.860 58.200 0.036 0.000 0.995 580 S CB 1.626 64.850 63.200 0.041 0.000 1.058 580 S HN 1.387 nan 8.310 nan 0.000 0.488 581 S N 1.866 117.579 115.700 0.021 0.000 2.588 581 S HA 0.829 5.301 4.470 0.003 0.000 0.275 581 S C -1.539 173.065 174.600 0.006 0.000 1.130 581 S CA -1.141 57.064 58.200 0.007 0.000 0.855 581 S CB 1.592 64.788 63.200 -0.006 0.000 1.116 581 S HN 0.531 nan 8.310 nan 0.000 0.472 582 R N 0.703 121.201 120.500 -0.003 0.000 2.604 582 R HA 0.502 4.844 4.340 0.003 0.000 0.281 582 R C -1.560 174.731 176.300 -0.015 0.000 1.020 582 R CA -0.713 55.384 56.100 -0.005 0.000 0.899 582 R CB 1.863 32.161 30.300 -0.003 0.000 1.205 582 R HN 0.626 nan 8.270 nan 0.000 0.450 583 V N 5.042 124.946 119.914 -0.016 0.000 2.408 583 V HA 0.156 4.277 4.120 0.003 0.000 0.267 583 V C 1.584 177.664 176.094 -0.023 0.000 1.047 583 V CA -0.033 62.255 62.300 -0.021 0.000 0.937 583 V CB 0.831 32.643 31.823 -0.019 0.000 0.999 583 V HN 0.623 nan 8.190 nan 0.000 0.472 584 L N 3.922 125.125 121.223 -0.032 0.000 2.354 584 L HA 0.504 4.845 4.340 0.003 0.000 0.212 584 L C 0.962 177.808 176.870 -0.039 0.000 1.091 584 L CA 0.869 55.686 54.840 -0.039 0.000 0.828 584 L CB -0.087 41.940 42.059 -0.054 0.000 0.973 584 L HN 0.738 nan 8.230 nan 0.000 0.461 585 A N -0.960 121.837 122.820 -0.038 0.000 2.602 585 A HA 0.663 4.984 4.320 0.003 0.000 0.290 585 A C -1.915 175.655 177.584 -0.023 0.000 1.114 585 A CA -0.368 51.649 52.037 -0.033 0.000 0.683 585 A CB 1.909 20.881 19.000 -0.046 0.000 1.281 585 A HN -0.039 nan 8.150 nan 0.000 0.416 586 D N -1.049 119.343 120.400 -0.013 0.000 2.861 586 D HA 0.549 5.191 4.640 0.003 0.000 0.216 586 D C -0.649 175.656 176.300 0.009 0.000 1.323 586 D CA 1.023 55.020 54.000 -0.004 0.000 0.917 586 D CB 1.632 42.429 40.800 -0.005 0.000 1.582 586 D HN 1.677 nan 8.370 nan 0.000 0.576 587 G N 2.445 111.255 108.800 0.017 0.000 1.834 587 G HA2 0.356 4.318 3.960 0.003 0.000 0.247 587 G HA3 0.356 4.318 3.960 0.003 0.000 0.247 587 G C -0.758 174.171 174.900 0.048 0.000 1.691 587 G CA -0.878 44.245 45.100 0.038 0.000 0.922 587 G HN 0.403 nan 8.290 nan 0.000 0.682 588 M N 2.421 122.062 119.600 0.067 0.000 2.232 588 M HA 0.710 5.192 4.480 0.003 0.000 0.321 588 M C 0.879 177.246 176.300 0.111 0.000 1.101 588 M CA 0.133 55.481 55.300 0.081 0.000 1.181 588 M CB 0.737 33.389 32.600 0.086 0.000 1.432 588 M HN 1.019 nan 8.290 nan 0.000 0.457 589 T N 1.770 116.392 114.554 0.112 0.000 2.901 589 T HA 0.842 5.194 4.350 0.003 0.000 0.293 589 T C -0.985 173.819 174.700 0.174 0.000 1.084 589 T CA -1.069 61.119 62.100 0.146 0.000 1.008 589 T CB 1.640 70.567 68.868 0.099 0.000 1.170 589 T HN 0.835 nan 8.240 nan 0.000 0.509 590 R N -0.273 120.373 120.500 0.245 0.000 2.621 590 R HA 0.660 5.002 4.340 0.003 0.000 0.284 590 R C -0.461 176.046 176.300 0.343 0.000 0.998 590 R CA -0.386 55.867 56.100 0.255 0.000 0.895 590 R CB 1.829 32.272 30.300 0.239 0.000 1.195 590 R HN 1.097 nan 8.270 nan 0.000 0.450 591 G N 5.066 114.054 108.800 0.312 0.000 4.519 591 G HA2 0.313 4.275 3.960 0.003 0.000 0.336 591 G HA3 0.313 4.275 3.960 0.003 0.000 0.336 591 G C -2.579 172.551 174.900 0.383 0.000 1.491 591 G CA -1.190 44.150 45.100 0.400 0.000 1.008 591 G HN 0.454 nan 8.290 nan 0.000 0.515 592 P HA 0.181 nan 4.420 nan 0.000 0.272 592 P C -0.161 177.235 177.300 0.159 0.000 1.230 592 P CA -0.177 63.066 63.100 0.239 0.000 0.788 592 P CB 2.355 34.196 31.700 0.235 0.000 0.949 593 V N 3.410 123.347 119.914 0.037 0.000 2.417 593 V HA 0.432 4.554 4.120 0.003 0.000 0.291 593 V C -0.236 175.752 176.094 -0.177 0.000 1.024 593 V CA -0.709 61.442 62.300 -0.248 0.000 0.861 593 V CB 1.354 32.984 31.823 -0.323 0.000 0.985 593 V HN 0.441 nan 8.190 nan 0.000 0.436 594 V N 5.691 125.467 119.914 -0.229 0.000 2.815 594 V HA 0.784 4.906 4.120 0.003 0.000 0.314 594 V C -0.549 175.431 176.094 -0.190 0.000 1.064 594 V CA -0.979 61.236 62.300 -0.141 0.000 0.952 594 V CB 2.112 33.890 31.823 -0.074 0.000 1.020 594 V HN 0.875 nan 8.190 nan 0.000 0.439 595 R N 3.483 123.908 120.500 -0.126 0.000 2.637 595 R HA 0.677 5.019 4.340 0.003 0.000 0.291 595 R C -1.353 174.886 176.300 -0.101 0.000 0.963 595 R CA -0.765 55.265 56.100 -0.117 0.000 0.901 595 R CB 2.004 32.257 30.300 -0.079 0.000 1.160 595 R HN 0.599 nan 8.270 nan 0.000 0.457 596 L N 2.728 123.888 121.223 -0.105 0.000 2.304 596 L HA 0.416 4.757 4.340 0.003 0.000 0.268 596 L C -1.452 175.380 176.870 -0.062 0.000 1.010 596 L CA -2.379 52.404 54.840 -0.094 0.000 0.813 596 L CB 1.410 43.397 42.059 -0.121 0.000 1.315 596 L HN 0.242 nan 8.230 nan 0.000 0.445 597 P HA -0.028 nan 4.420 nan 0.000 0.216 597 P C -0.247 177.036 177.300 -0.029 0.000 1.153 597 P CA 1.402 64.484 63.100 -0.030 0.000 0.848 597 P CB 0.367 32.055 31.700 -0.020 0.000 0.787 598 R N -2.213 118.267 120.500 -0.033 0.000 2.837 598 R HA 0.614 4.956 4.340 0.003 0.000 0.271 598 R C 0.927 177.203 176.300 -0.040 0.000 0.993 598 R CA -0.493 55.590 56.100 -0.029 0.000 0.931 598 R CB 1.094 31.383 30.300 -0.019 0.000 1.206 598 R HN -0.203 nan 8.270 nan 0.000 0.474 599 A N 0.546 123.346 122.820 -0.034 0.000 1.986 599 A HA -0.175 4.147 4.320 0.003 0.000 0.220 599 A C 1.727 179.288 177.584 -0.037 0.000 1.171 599 A CA 1.577 53.591 52.037 -0.037 0.000 0.640 599 A CB -0.735 18.250 19.000 -0.024 0.000 0.811 599 A HN 0.800 nan 8.150 nan 0.000 0.451 600 C N -0.270 119.014 119.300 -0.027 0.000 2.425 600 C HA -0.077 4.384 4.460 0.003 0.000 0.277 600 C C 2.189 177.162 174.990 -0.028 0.000 1.280 600 C CA 1.029 60.035 59.018 -0.019 0.000 1.744 600 C CB -1.009 26.727 27.740 -0.007 0.000 1.989 600 C HN 0.618 nan 8.230 nan 0.000 0.491 601 D N 0.907 121.281 120.400 -0.042 0.000 2.234 601 D HA -0.065 4.577 4.640 0.003 0.000 0.205 601 D C 2.230 178.446 176.300 -0.139 0.000 0.962 601 D CA 1.534 55.495 54.000 -0.065 0.000 0.855 601 D CB -0.386 40.381 40.800 -0.055 0.000 0.951 601 D HN 0.627 nan 8.370 nan 0.000 0.500 602 S N 1.108 116.733 115.700 -0.125 0.000 2.387 602 S HA 0.019 4.491 4.470 0.003 0.000 0.226 602 S C 2.250 176.770 174.600 -0.133 0.000 1.026 602 S CA 0.776 58.882 58.200 -0.157 0.000 0.972 602 S CB -0.206 62.917 63.200 -0.127 0.000 0.814 602 S HN 0.208 nan 8.310 nan 0.000 0.477 603 A N 1.779 124.549 122.820 -0.083 0.000 1.978 603 A HA -0.124 4.198 4.320 0.003 0.000 0.220 603 A C 2.184 179.743 177.584 -0.042 0.000 1.170 603 A CA 1.624 53.629 52.037 -0.052 0.000 0.636 603 A CB -0.750 18.233 19.000 -0.027 0.000 0.810 603 A HN 0.665 nan 8.150 nan 0.000 0.448 604 E N -0.338 119.829 120.200 -0.055 0.000 2.047 604 E HA -0.117 4.235 4.350 0.003 0.000 0.191 604 E C 1.926 178.488 176.600 -0.063 0.000 0.987 604 E CA 1.363 57.758 56.400 -0.008 0.000 0.799 604 E CB -0.072 29.641 29.700 0.023 0.000 0.752 604 E HN 0.352 nan 8.360 nan 0.000 0.449 605 V N 1.716 121.422 119.914 -0.347 0.000 2.358 605 V HA -0.236 3.886 4.120 0.003 0.000 0.246 605 V C 2.516 178.546 176.094 -0.106 0.000 1.047 605 V CA 1.751 63.721 62.300 -0.549 0.000 1.035 605 V CB -0.502 30.859 31.823 -0.771 0.000 0.658 605 V HN 0.247 nan 8.190 nan 0.000 0.452 606 K N 0.384 120.730 120.400 -0.089 0.000 2.032 606 K HA -0.203 4.119 4.320 0.003 0.000 0.209 606 K C 2.151 178.770 176.600 0.031 0.000 1.048 606 K CA 1.828 58.096 56.287 -0.031 0.000 0.927 606 K CB -0.293 32.174 32.500 -0.055 0.000 0.712 606 K HN 0.440 nan 8.250 nan 0.000 0.441 607 A N -0.063 122.789 122.820 0.054 0.000 1.968 607 A HA -0.156 4.165 4.320 0.003 0.000 0.217 607 A C 1.857 179.521 177.584 0.135 0.000 1.169 607 A CA 1.006 53.087 52.037 0.073 0.000 0.638 607 A CB -0.842 18.199 19.000 0.069 0.000 0.812 607 A HN 0.676 nan 8.150 nan 0.000 0.446 608 W N 0.499 121.815 121.300 0.027 0.000 2.363 608 W HA -0.102 4.560 4.660 0.002 0.000 0.296 608 W C 1.553 178.106 176.519 0.056 0.000 1.212 608 W CA 1.697 59.093 57.345 0.085 0.000 1.260 608 W CB -0.125 29.479 29.460 0.241 0.000 1.131 608 W HN 0.243 nan 8.180 nan 0.000 0.530 609 L N 0.226 121.620 121.223 0.284 0.000 2.291 609 L HA -0.109 4.233 4.340 0.003 0.000 0.214 609 L C 1.915 178.786 176.870 0.001 0.000 1.120 609 L CA 1.286 56.222 54.840 0.159 0.000 0.799 609 L CB -0.520 41.647 42.059 0.180 0.000 0.925 609 L HN -0.014 nan 8.230 nan 0.000 0.446 610 E N -0.828 119.352 120.200 -0.033 0.000 2.442 610 E HA -0.021 4.331 4.350 0.003 0.000 0.195 610 E C 0.691 177.228 176.600 -0.104 0.000 1.030 610 E CA 0.202 56.550 56.400 -0.087 0.000 0.869 610 E CB 0.205 29.867 29.700 -0.063 0.000 0.857 610 E HN 0.433 nan 8.360 nan 0.000 0.505 611 T N -0.776 113.699 114.554 -0.132 0.000 2.918 611 T HA 0.042 4.393 4.350 0.003 0.000 0.302 611 T C 1.478 176.093 174.700 -0.142 0.000 1.045 611 T CA -0.067 61.943 62.100 -0.151 0.000 1.114 611 T CB 1.648 70.388 68.868 -0.213 0.000 0.965 611 T HN 0.021 nan 8.240 nan 0.000 0.540 612 S N 1.477 117.124 115.700 -0.087 0.000 2.399 612 S HA -0.193 4.278 4.470 0.003 0.000 0.231 612 S C 1.743 176.310 174.600 -0.054 0.000 1.022 612 S CA 0.951 59.139 58.200 -0.020 0.000 0.983 612 S CB -0.509 62.685 63.200 -0.011 0.000 0.803 612 S HN 0.898 nan 8.310 nan 0.000 0.480 613 E N 1.744 121.854 120.200 -0.151 0.000 2.112 613 E HA 0.028 4.380 4.350 0.003 0.000 0.190 613 E C 2.191 178.566 176.600 -0.374 0.000 0.979 613 E CA 1.085 57.370 56.400 -0.192 0.000 0.814 613 E CB -1.131 28.478 29.700 -0.152 0.000 0.762 613 E HN 0.584 nan 8.360 nan 0.000 0.460 614 G N 0.922 109.313 108.800 -0.682 0.000 2.394 614 G HA2 -0.242 3.720 3.960 0.003 0.000 0.215 614 G HA3 -0.242 3.720 3.960 0.003 0.000 0.215 614 G C 1.343 175.846 174.900 -0.662 0.000 1.165 614 G CA 0.592 44.865 45.100 -1.379 0.000 0.784 614 G HN 0.280 nan 8.290 nan 0.000 0.535 615 F N 2.639 122.332 119.950 -0.428 0.000 2.171 615 F HA 0.064 4.593 4.527 0.003 0.000 0.300 615 F C 2.670 178.407 175.800 -0.106 0.000 1.090 615 F CA 1.100 58.987 58.000 -0.188 0.000 1.293 615 F CB -0.350 38.566 39.000 -0.141 0.000 1.013 615 F HN 0.217 nan 8.300 nan 0.000 0.486 616 A N -0.329 122.337 122.820 -0.258 0.000 1.930 616 A HA -0.085 4.236 4.320 0.003 0.000 0.217 616 A C 2.324 179.788 177.584 -0.199 0.000 1.175 616 A CA 1.735 53.607 52.037 -0.275 0.000 0.627 616 A CB -1.314 17.614 19.000 -0.120 0.000 0.815 616 A HN 0.268 nan 8.150 nan 0.000 0.443 617 V N 0.389 120.219 119.914 -0.141 0.000 2.427 617 V HA -0.194 3.927 4.120 0.003 0.000 0.248 617 V C 2.357 178.482 176.094 0.052 0.000 1.051 617 V CA 1.519 63.816 62.300 -0.006 0.000 1.048 617 V CB -0.510 31.340 31.823 0.045 0.000 0.666 617 V HN 0.504 nan 8.190 nan 0.000 0.456 618 I N 0.074 120.660 120.570 0.028 0.000 2.286 618 I HA -0.153 4.019 4.170 0.003 0.000 0.245 618 I C 2.378 178.529 176.117 0.057 0.000 1.104 618 I CA 1.489 62.872 61.300 0.140 0.000 1.397 618 I CB -1.104 37.043 38.000 0.246 0.000 1.072 618 I HN 0.345 nan 8.210 nan 0.000 0.417 619 K N 1.124 121.387 120.400 -0.227 0.000 2.057 619 K HA -0.234 4.088 4.320 0.003 0.000 0.207 619 K C 2.106 178.685 176.600 -0.035 0.000 1.049 619 K CA 1.620 57.751 56.287 -0.259 0.000 0.931 619 K CB -0.024 32.078 32.500 -0.663 0.000 0.714 619 K HN 0.257 nan 8.250 nan 0.000 0.440 620 E N -0.268 119.910 120.200 -0.036 0.000 2.106 620 E HA -0.173 4.179 4.350 0.003 0.000 0.192 620 E C 1.768 178.405 176.600 0.062 0.000 0.984 620 E CA 0.911 57.321 56.400 0.017 0.000 0.806 620 E CB -0.085 29.622 29.700 0.011 0.000 0.750 620 E HN 0.436 nan 8.360 nan 0.000 0.458 621 A N 0.583 123.457 122.820 0.091 0.000 1.902 621 A HA -0.174 4.147 4.320 0.003 0.000 0.217 621 A C 1.970 179.612 177.584 0.096 0.000 1.181 621 A CA 1.176 53.271 52.037 0.096 0.000 0.623 621 A CB -0.832 18.245 19.000 0.128 0.000 0.818 621 A HN 0.479 nan 8.150 nan 0.000 0.443 622 F N 0.945 120.901 119.950 0.010 0.000 2.113 622 F HA -0.151 4.377 4.527 0.003 0.000 0.297 622 F C 1.580 177.383 175.800 0.004 0.000 1.103 622 F CA 2.034 60.036 58.000 0.004 0.000 1.248 622 F CB -0.039 38.992 39.000 0.051 0.000 0.999 622 F HN 0.227 nan 8.300 nan 0.000 0.475 623 D N -0.534 120.032 120.400 0.276 0.000 2.312 623 D HA -0.113 4.529 4.640 0.003 0.000 0.211 623 D C 2.400 178.728 176.300 0.046 0.000 0.964 623 D CA 1.222 55.332 54.000 0.183 0.000 0.877 623 D CB -0.400 40.484 40.800 0.141 0.000 0.924 623 D HN 0.348 nan 8.370 nan 0.000 0.515 624 S N -0.471 115.237 115.700 0.013 0.000 2.481 624 S HA -0.119 4.353 4.470 0.003 0.000 0.231 624 S C 1.896 176.461 174.600 -0.058 0.000 0.996 624 S CA 1.299 59.487 58.200 -0.020 0.000 0.942 624 S CB -0.659 62.535 63.200 -0.010 0.000 0.768 624 S HN 0.314 nan 8.310 nan 0.000 0.520 625 T N -1.687 112.805 114.554 -0.103 0.000 3.067 625 T HA 0.284 4.635 4.350 0.003 0.000 0.261 625 T C 0.646 175.278 174.700 -0.112 0.000 1.110 625 T CA 0.443 62.464 62.100 -0.133 0.000 1.113 625 T CB -0.185 68.547 68.868 -0.228 0.000 0.917 625 T HN 0.416 nan 8.240 nan 0.000 0.499 626 S N 0.233 115.876 115.700 -0.096 0.000 2.565 626 S HA 0.340 4.812 4.470 0.003 0.000 0.274 626 S C 0.598 175.117 174.600 -0.134 0.000 1.144 626 S CA -0.899 57.242 58.200 -0.099 0.000 0.849 626 S CB 1.355 64.534 63.200 -0.035 0.000 1.103 626 S HN 0.404 nan 8.310 nan 0.000 0.455 627 R N 1.460 121.775 120.500 -0.308 0.000 2.235 627 R HA 0.061 4.402 4.340 0.003 0.000 0.213 627 R C 0.731 176.819 176.300 -0.353 0.000 1.059 627 R CA 1.394 57.261 56.100 -0.388 0.000 0.997 627 R CB -0.560 29.421 30.300 -0.531 0.000 0.884 627 R HN 0.613 nan 8.270 nan 0.000 0.462 628 F N 1.564 121.537 119.950 0.039 0.000 2.714 628 F HA 0.343 4.872 4.527 0.003 0.000 0.294 628 F C 1.274 177.132 175.800 0.096 0.000 1.120 628 F CA -0.385 57.649 58.000 0.056 0.000 1.398 628 F CB 0.219 39.247 39.000 0.048 0.000 1.120 628 F HN -0.016 nan 8.300 nan 0.000 0.589 629 A N 1.874 124.843 122.820 0.248 0.000 2.496 629 A HA 0.240 4.561 4.320 0.003 0.000 0.278 629 A C 0.244 178.002 177.584 0.290 0.000 1.137 629 A CA 0.167 52.396 52.037 0.319 0.000 0.805 629 A CB -0.405 18.735 19.000 0.233 0.000 1.077 629 A HN 0.304 nan 8.150 nan 0.000 0.513 630 R N 3.307 123.966 120.500 0.264 0.000 2.472 630 R HA 0.425 4.767 4.340 0.003 0.000 0.294 630 R C -1.360 174.996 176.300 0.095 0.000 1.243 630 R CA -0.609 55.588 56.100 0.162 0.000 1.023 630 R CB 0.188 30.566 30.300 0.131 0.000 1.157 630 R HN 0.560 nan 8.270 nan 0.000 0.530 631 L N 3.384 124.617 121.223 0.018 0.000 2.410 631 L HA 0.283 4.625 4.340 0.003 0.000 0.273 631 L C -0.124 176.801 176.870 0.090 0.000 1.144 631 L CA 0.789 55.550 54.840 -0.132 0.000 0.863 631 L CB 0.727 42.618 42.059 -0.281 0.000 1.140 631 L HN 0.726 nan 8.230 nan 0.000 0.463 632 Q N 3.058 122.903 119.800 0.075 0.000 2.171 632 Q HA 0.312 4.654 4.340 0.003 0.000 0.217 632 Q C -0.325 175.731 176.000 0.093 0.000 0.995 632 Q CA -0.952 54.909 55.803 0.097 0.000 0.979 632 Q CB 0.723 29.474 28.738 0.022 0.000 1.152 632 Q HN 0.453 nan 8.270 nan 0.000 0.525 633 K N 0.717 121.061 120.400 -0.094 0.000 2.524 633 K HA -0.039 4.282 4.320 0.003 0.000 0.279 633 K C -0.764 175.696 176.600 -0.235 0.000 0.993 633 K CA -0.081 55.984 56.287 -0.370 0.000 1.030 633 K CB 0.199 32.518 32.500 -0.303 0.000 0.891 633 K HN 0.203 nan 8.250 nan 0.000 0.488 634 L N 3.662 124.690 121.223 -0.325 0.000 2.367 634 L HA 0.110 4.452 4.340 0.003 0.000 0.275 634 L C -0.292 176.531 176.870 -0.079 0.000 1.129 634 L CA 0.219 54.959 54.840 -0.167 0.000 0.839 634 L CB 0.392 42.362 42.059 -0.149 0.000 1.133 634 L HN 0.525 nan 8.230 nan 0.000 0.453 635 H N 2.028 121.029 119.070 -0.114 0.000 2.476 635 H HA 0.667 5.225 4.556 0.003 0.000 0.328 635 H C -0.468 174.893 175.328 0.054 0.000 1.073 635 H CA -0.294 55.733 56.048 -0.034 0.000 1.229 635 H CB 1.093 30.844 29.762 -0.019 0.000 1.432 635 H HN 0.727 nan 8.280 nan 0.000 0.477 636 T N 1.304 115.598 114.554 -0.433 0.000 2.883 636 T HA 0.641 4.993 4.350 0.003 0.000 0.296 636 T C -0.844 173.659 174.700 -0.329 0.000 1.117 636 T CA -0.974 60.960 62.100 -0.276 0.000 1.006 636 T CB 1.554 70.327 68.868 -0.158 0.000 1.191 636 T HN 0.556 nan 8.240 nan 0.000 0.508 637 S N 0.589 116.149 115.700 -0.233 0.000 2.562 637 S HA 0.563 5.035 4.470 0.003 0.000 0.274 637 S C -1.477 173.070 174.600 -0.089 0.000 1.160 637 S CA -0.867 57.222 58.200 -0.186 0.000 0.933 637 S CB 0.659 63.709 63.200 -0.250 0.000 1.100 637 S HN 0.806 nan 8.310 nan 0.000 0.468 638 I N 3.549 124.091 120.570 -0.047 0.000 2.392 638 I HA 0.678 4.850 4.170 0.003 0.000 0.295 638 I C 0.218 176.351 176.117 0.027 0.000 0.985 638 I CA -0.549 60.743 61.300 -0.013 0.000 1.221 638 I CB 1.788 39.765 38.000 -0.038 0.000 1.366 638 I HN 0.833 nan 8.210 nan 0.000 0.467 639 A N 5.164 128.029 122.820 0.076 0.000 2.763 639 A HA 0.673 4.994 4.320 0.003 0.000 0.325 639 A C 0.371 177.978 177.584 0.038 0.000 1.209 639 A CA 0.139 52.220 52.037 0.074 0.000 0.764 639 A CB 0.253 19.343 19.000 0.152 0.000 1.120 639 A HN 1.071 nan 8.150 nan 0.000 0.463 640 G N 2.772 111.577 108.800 0.008 0.000 2.536 640 G HA2 -0.371 3.591 3.960 0.003 0.000 0.280 640 G HA3 -0.371 3.591 3.960 0.003 0.000 0.280 640 G C 1.077 175.960 174.900 -0.028 0.000 1.152 640 G CA 0.764 45.860 45.100 -0.007 0.000 0.970 640 G HN 1.569 nan 8.290 nan 0.000 0.549 641 R N 1.423 121.902 120.500 -0.035 0.000 2.310 641 R HA 0.173 4.514 4.340 0.003 0.000 0.202 641 R C 0.173 176.416 176.300 -0.095 0.000 0.933 641 R CA 0.505 56.569 56.100 -0.060 0.000 1.054 641 R CB -0.275 29.996 30.300 -0.049 0.000 0.985 641 R HN 0.406 nan 8.270 nan 0.000 0.489 642 N N 1.500 120.140 118.700 -0.100 0.000 2.525 642 N HA 0.207 4.949 4.740 0.003 0.000 0.271 642 N C -1.111 174.252 175.510 -0.245 0.000 1.194 642 N CA -0.401 52.521 53.050 -0.213 0.000 0.964 642 N CB 1.351 39.704 38.487 -0.223 0.000 1.126 642 N HN 0.117 nan 8.380 nan 0.000 0.452 643 L N 1.982 122.973 121.223 -0.387 0.000 2.438 643 L HA 0.435 4.777 4.340 0.003 0.000 0.270 643 L C -1.848 174.738 176.870 -0.472 0.000 0.972 643 L CA -0.654 53.999 54.840 -0.311 0.000 0.831 643 L CB 0.899 42.832 42.059 -0.209 0.000 1.273 643 L HN 0.420 nan 8.230 nan 0.000 0.405 644 Y N 5.706 125.849 120.300 -0.261 0.000 2.335 644 Y HA 0.649 5.201 4.550 0.003 0.000 0.339 644 Y C -0.190 175.582 175.900 -0.212 0.000 0.987 644 Y CA -0.421 57.486 58.100 -0.321 0.000 1.140 644 Y CB 1.301 39.275 38.460 -0.810 0.000 1.173 644 Y HN 0.406 nan 8.280 nan 0.000 0.486 645 I N 3.901 124.530 120.570 0.098 0.000 2.406 645 I HA 0.436 4.608 4.170 0.003 0.000 0.290 645 I C -0.243 175.964 176.117 0.149 0.000 0.999 645 I CA -0.801 60.518 61.300 0.032 0.000 1.124 645 I CB 1.771 39.727 38.000 -0.073 0.000 1.289 645 I HN 0.453 nan 8.210 nan 0.000 0.441 646 R N 6.158 126.706 120.500 0.081 0.000 2.287 646 R HA 0.435 4.777 4.340 0.003 0.000 0.316 646 R C -1.382 174.907 176.300 -0.018 0.000 1.050 646 R CA -0.618 55.567 56.100 0.142 0.000 0.983 646 R CB 0.414 30.806 30.300 0.154 0.000 1.140 646 R HN 0.377 nan 8.270 nan 0.000 0.528 647 F N 2.414 122.439 119.950 0.126 0.000 2.472 647 F HA 0.181 4.710 4.527 0.003 0.000 0.364 647 F C 0.773 176.580 175.800 0.011 0.000 1.090 647 F CA 0.181 58.202 58.000 0.035 0.000 1.188 647 F CB 1.012 40.065 39.000 0.087 0.000 1.105 647 F HN 0.341 nan 8.300 nan 0.000 0.536 648 Q N 2.407 122.255 119.800 0.080 0.000 2.365 648 Q HA 0.679 5.020 4.340 0.003 0.000 0.269 648 Q C -1.038 174.968 176.000 0.010 0.000 1.061 648 Q CA -0.646 55.194 55.803 0.061 0.000 0.816 648 Q CB 2.060 30.816 28.738 0.030 0.000 1.325 648 Q HN 0.718 nan 8.270 nan 0.000 0.446 649 S N 2.415 118.162 115.700 0.078 0.000 2.558 649 S HA 0.408 4.879 4.470 0.003 0.000 0.277 649 S C -1.313 173.367 174.600 0.132 0.000 1.143 649 S CA -0.822 57.441 58.200 0.105 0.000 0.865 649 S CB 1.068 64.379 63.200 0.184 0.000 1.102 649 S HN 0.750 nan 8.310 nan 0.000 0.454 650 R N 1.310 121.879 120.500 0.116 0.000 2.861 650 R HA 0.330 4.671 4.340 0.003 0.000 0.268 650 R C 0.520 176.897 176.300 0.128 0.000 1.027 650 R CA 0.676 56.833 56.100 0.095 0.000 1.163 650 R CB 0.202 30.553 30.300 0.085 0.000 1.060 650 R HN 0.836 nan 8.270 nan 0.000 0.483 651 S N -1.029 114.697 115.700 0.043 0.000 3.041 651 S HA 0.247 4.718 4.470 0.003 0.000 0.250 651 S C 0.704 175.126 174.600 -0.297 0.000 0.898 651 S CA -0.227 57.981 58.200 0.014 0.000 1.100 651 S CB 0.687 63.904 63.200 0.029 0.000 1.149 651 S HN 1.106 nan 8.310 nan 0.000 0.540 652 G N 3.054 111.554 108.800 -0.499 0.000 2.583 652 G HA2 -0.320 3.641 3.960 0.003 0.000 0.292 652 G HA3 -0.320 3.641 3.960 0.003 0.000 0.292 652 G C 0.073 174.713 174.900 -0.432 0.000 1.203 652 G CA 0.752 45.327 45.100 -0.876 0.000 0.987 652 G HN 0.474 nan 8.290 nan 0.000 0.554 653 D N 1.876 122.033 120.400 -0.405 0.000 2.349 653 D HA 0.412 5.053 4.640 0.003 0.000 0.214 653 D C 1.376 177.576 176.300 -0.166 0.000 1.063 653 D CA 0.752 54.623 54.000 -0.215 0.000 0.847 653 D CB 0.245 40.949 40.800 -0.159 0.000 0.933 653 D HN 0.757 nan 8.370 nan 0.000 0.513 654 A N 1.216 123.925 122.820 -0.184 0.000 2.386 654 A HA 0.138 4.460 4.320 0.003 0.000 0.248 654 A C 1.408 178.947 177.584 -0.076 0.000 1.082 654 A CA -0.328 51.648 52.037 -0.102 0.000 0.789 654 A CB 0.869 19.830 19.000 -0.065 0.000 1.025 654 A HN 0.007 nan 8.150 nan 0.000 0.490 655 M N 1.546 121.113 119.600 -0.055 0.000 2.117 655 M HA -0.044 4.437 4.480 0.003 0.000 0.262 655 M C 1.311 177.609 176.300 -0.003 0.000 1.065 655 M CA 2.626 57.904 55.300 -0.036 0.000 1.114 655 M CB -0.720 31.857 32.600 -0.039 0.000 1.361 655 M HN 1.690 nan 8.290 nan 0.000 0.408 656 G N -0.618 108.188 108.800 0.009 0.000 2.138 656 G HA2 -0.200 3.762 3.960 0.003 0.000 0.193 656 G HA3 -0.200 3.762 3.960 0.003 0.000 0.193 656 G C 0.606 175.541 174.900 0.058 0.000 0.998 656 G CA 0.531 45.654 45.100 0.040 0.000 0.668 656 G HN 0.351 nan 8.290 nan 0.000 0.516 657 M N 0.728 120.356 119.600 0.046 0.000 2.066 657 M HA -0.026 4.456 4.480 0.003 0.000 0.259 657 M C 2.426 178.753 176.300 0.046 0.000 1.074 657 M CA 1.867 57.199 55.300 0.054 0.000 1.114 657 M CB -1.342 31.286 32.600 0.046 0.000 1.306 657 M HN 0.308 nan 8.290 nan 0.000 0.411 658 N N 0.003 118.722 118.700 0.031 0.000 2.137 658 N HA -0.180 4.562 4.740 0.003 0.000 0.190 658 N C 1.695 177.207 175.510 0.004 0.000 1.017 658 N CA 1.201 54.261 53.050 0.016 0.000 0.859 658 N CB -0.443 38.053 38.487 0.014 0.000 1.002 658 N HN 0.331 nan 8.380 nan 0.000 0.428 659 M N 0.696 120.308 119.600 0.020 0.000 2.099 659 M HA -0.050 4.432 4.480 0.003 0.000 0.262 659 M C 1.637 177.918 176.300 -0.031 0.000 1.067 659 M CA 1.135 56.441 55.300 0.009 0.000 1.124 659 M CB -0.298 32.344 32.600 0.072 0.000 1.353 659 M HN -0.023 nan 8.290 nan 0.000 0.410 660 I N -0.106 120.497 120.570 0.056 0.000 2.394 660 I HA -0.204 3.967 4.170 0.003 0.000 0.251 660 I C 2.650 178.788 176.117 0.035 0.000 1.136 660 I CA 1.483 62.870 61.300 0.145 0.000 1.425 660 I CB -1.455 36.691 38.000 0.244 0.000 1.079 660 I HN 0.397 nan 8.210 nan 0.000 0.425 661 S N 0.791 116.494 115.700 0.006 0.000 2.371 661 S HA -0.200 4.272 4.470 0.003 0.000 0.224 661 S C 2.134 176.677 174.600 -0.096 0.000 1.029 661 S CA 1.146 59.336 58.200 -0.016 0.000 0.978 661 S CB -0.071 63.136 63.200 0.012 0.000 0.833 661 S HN 0.378 nan 8.310 nan 0.000 0.466 662 K N 0.336 120.663 120.400 -0.122 0.000 2.097 662 K HA -0.007 4.315 4.320 0.003 0.000 0.206 662 K C 2.120 178.552 176.600 -0.281 0.000 1.049 662 K CA 1.337 57.531 56.287 -0.157 0.000 0.933 662 K CB -0.840 31.585 32.500 -0.124 0.000 0.717 662 K HN 0.484 nan 8.250 nan 0.000 0.442 663 G N -0.580 107.923 108.800 -0.496 0.000 2.448 663 G HA2 -0.155 3.806 3.960 0.003 0.000 0.218 663 G HA3 -0.155 3.806 3.960 0.003 0.000 0.218 663 G C 1.327 175.786 174.900 -0.734 0.000 1.135 663 G CA 1.005 45.518 45.100 -0.979 0.000 0.784 663 G HN 0.296 nan 8.290 nan 0.000 0.543 664 T N 0.595 114.896 114.554 -0.423 0.000 2.812 664 T HA -0.009 4.342 4.350 0.003 0.000 0.264 664 T C 2.178 176.698 174.700 -0.300 0.000 1.042 664 T CA 1.152 62.986 62.100 -0.443 0.000 1.140 664 T CB -0.051 68.640 68.868 -0.295 0.000 0.870 664 T HN 0.403 nan 8.240 nan 0.000 0.445 665 E N 0.759 120.851 120.200 -0.180 0.000 2.072 665 E HA -0.132 4.219 4.350 0.003 0.000 0.191 665 E C 2.228 178.785 176.600 -0.071 0.000 0.985 665 E CA 0.973 57.317 56.400 -0.094 0.000 0.801 665 E CB -0.059 29.598 29.700 -0.071 0.000 0.750 665 E HN 0.237 nan 8.360 nan 0.000 0.452 666 K N 0.887 121.225 120.400 -0.103 0.000 2.097 666 K HA -0.078 4.244 4.320 0.003 0.000 0.205 666 K C 1.867 178.471 176.600 0.007 0.000 1.050 666 K CA 1.128 57.381 56.287 -0.056 0.000 0.938 666 K CB -0.108 32.336 32.500 -0.093 0.000 0.718 666 K HN 0.082 nan 8.250 nan 0.000 0.442 667 A N 0.354 123.172 122.820 -0.004 0.000 1.930 667 A HA -0.064 4.258 4.320 0.003 0.000 0.217 667 A C 2.008 179.707 177.584 0.192 0.000 1.175 667 A CA 1.252 53.368 52.037 0.130 0.000 0.627 667 A CB -0.520 18.568 19.000 0.147 0.000 0.815 667 A HN 0.300 nan 8.150 nan 0.000 0.443 668 L N -1.071 120.225 121.223 0.121 0.000 2.313 668 L HA -0.043 4.299 4.340 0.003 0.000 0.214 668 L C 2.712 179.692 176.870 0.183 0.000 1.119 668 L CA 0.949 55.900 54.840 0.185 0.000 0.809 668 L CB -0.229 41.913 42.059 0.140 0.000 0.933 668 L HN 0.378 nan 8.230 nan 0.000 0.449 669 S N -0.045 115.730 115.700 0.125 0.000 2.368 669 S HA -0.177 4.295 4.470 0.003 0.000 0.224 669 S C 2.027 176.724 174.600 0.161 0.000 1.029 669 S CA 1.332 59.597 58.200 0.108 0.000 0.988 669 S CB 0.047 63.273 63.200 0.044 0.000 0.838 669 S HN 0.199 nan 8.310 nan 0.000 0.462 670 K N 1.366 121.878 120.400 0.187 0.000 2.057 670 K HA 0.072 4.393 4.320 0.003 0.000 0.206 670 K C 1.879 178.686 176.600 0.346 0.000 1.050 670 K CA 1.004 57.443 56.287 0.253 0.000 0.935 670 K CB -0.853 31.805 32.500 0.263 0.000 0.715 670 K HN 0.305 nan 8.250 nan 0.000 0.439 671 L N 0.704 122.116 121.223 0.315 0.000 2.127 671 L HA -0.160 4.181 4.340 0.003 0.000 0.211 671 L C 2.243 179.272 176.870 0.265 0.000 1.089 671 L CA 1.891 56.901 54.840 0.282 0.000 0.757 671 L CB -0.703 41.519 42.059 0.271 0.000 0.899 671 L HN 0.447 nan 8.230 nan 0.000 0.434 672 H N -0.185 118.979 119.070 0.157 0.000 2.428 672 H HA -0.084 4.474 4.556 0.003 0.000 0.296 672 H C 1.921 177.271 175.328 0.036 0.000 1.062 672 H CA 1.599 57.707 56.048 0.101 0.000 1.350 672 H CB 0.360 30.161 29.762 0.064 0.000 1.403 672 H HN 0.533 nan 8.280 nan 0.000 0.533 673 E N -0.454 119.852 120.200 0.177 0.000 2.110 673 E HA -0.195 4.157 4.350 0.003 0.000 0.193 673 E C 1.567 178.020 176.600 -0.244 0.000 0.988 673 E CA 1.118 57.503 56.400 -0.026 0.000 0.804 673 E CB -0.056 29.587 29.700 -0.095 0.000 0.745 673 E HN 0.541 nan 8.360 nan 0.000 0.458 674 Y N -1.326 118.808 120.300 -0.276 0.000 2.519 674 Y HA 0.058 4.609 4.550 0.003 0.000 0.287 674 Y C 0.323 175.580 175.900 -1.071 0.000 1.128 674 Y CA 0.439 58.116 58.100 -0.706 0.000 1.282 674 Y CB 0.507 38.321 38.460 -1.077 0.000 1.027 674 Y HN -0.095 nan 8.280 nan 0.000 0.551 675 F N 0.083 119.927 119.950 -0.177 0.000 2.872 675 F HA 0.318 4.847 4.527 0.003 0.000 0.365 675 F C -2.139 173.444 175.800 -0.361 0.000 1.296 675 F CA -1.970 55.882 58.000 -0.246 0.000 1.199 675 F CB 1.197 40.030 39.000 -0.278 0.000 1.687 675 F HN -0.191 nan 8.300 nan 0.000 0.604 676 P HA -0.092 nan 4.420 nan 0.000 0.233 676 P C 0.895 178.103 177.300 -0.154 0.000 1.167 676 P CA 1.114 64.115 63.100 -0.165 0.000 0.770 676 P CB 0.407 32.128 31.700 0.034 0.000 0.837 677 E N -0.699 119.437 120.200 -0.107 0.000 2.511 677 E HA 0.020 4.371 4.350 0.003 0.000 0.196 677 E C 1.049 177.586 176.600 -0.104 0.000 1.066 677 E CA -0.044 56.319 56.400 -0.061 0.000 0.871 677 E CB -0.483 29.203 29.700 -0.024 0.000 0.863 677 E HN 0.390 nan 8.360 nan 0.000 0.520 678 M N 1.351 120.809 119.600 -0.238 0.000 2.228 678 M HA 0.016 4.497 4.480 0.003 0.000 0.351 678 M C -0.073 176.179 176.300 -0.080 0.000 1.233 678 M CA 0.229 55.412 55.300 -0.196 0.000 1.129 678 M CB 0.721 33.181 32.600 -0.232 0.000 1.604 678 M HN -0.188 nan 8.290 nan 0.000 0.457 679 Q N 5.396 125.190 119.800 -0.011 0.000 2.333 679 Q HA 0.386 4.727 4.340 0.003 0.000 0.265 679 Q C -1.489 174.536 176.000 0.042 0.000 0.989 679 Q CA -0.544 55.290 55.803 0.052 0.000 0.842 679 Q CB 1.107 29.856 28.738 0.019 0.000 1.262 679 Q HN 0.814 nan 8.270 nan 0.000 0.451 680 I N 5.774 126.395 120.570 0.085 0.000 2.311 680 I HA -0.054 4.117 4.170 0.003 0.000 0.297 680 I C 1.062 177.199 176.117 0.033 0.000 1.131 680 I CA -0.139 61.197 61.300 0.061 0.000 1.289 680 I CB 0.508 38.559 38.000 0.084 0.000 1.446 680 I HN 0.682 nan 8.210 nan 0.000 0.524 681 L N 6.960 128.188 121.223 0.008 0.000 2.044 681 L HA 0.266 4.607 4.340 0.003 0.000 0.205 681 L C 0.877 177.760 176.870 0.021 0.000 1.075 681 L CA 1.303 56.146 54.840 0.005 0.000 0.747 681 L CB -0.028 42.019 42.059 -0.020 0.000 0.903 681 L HN 0.622 nan 8.230 nan 0.000 0.435 682 A N -2.194 120.644 122.820 0.030 0.000 2.540 682 A HA 0.453 4.775 4.320 0.003 0.000 0.297 682 A C 0.188 177.815 177.584 0.071 0.000 1.056 682 A CA 0.073 52.141 52.037 0.051 0.000 0.700 682 A CB 0.832 19.870 19.000 0.063 0.000 1.280 682 A HN -0.097 nan 8.150 nan 0.000 0.398 683 V N 1.424 121.380 119.914 0.070 0.000 2.970 683 V HA 0.076 4.197 4.120 0.003 0.000 0.260 683 V C 0.921 177.085 176.094 0.116 0.000 1.100 683 V CA 2.400 64.750 62.300 0.082 0.000 1.122 683 V CB 0.202 32.056 31.823 0.052 0.000 0.721 683 V HN 0.968 nan 8.190 nan 0.000 0.483 684 S N -0.473 115.296 115.700 0.115 0.000 2.640 684 S HA 0.609 5.081 4.470 0.003 0.000 0.320 684 S C 0.536 175.232 174.600 0.160 0.000 1.097 684 S CA -0.027 58.261 58.200 0.147 0.000 1.092 684 S CB 1.269 64.542 63.200 0.122 0.000 0.988 684 S HN 0.437 nan 8.310 nan 0.000 0.470 685 G N 3.090 112.025 108.800 0.225 0.000 3.609 685 G HA2 0.190 4.152 3.960 0.003 0.000 0.280 685 G HA3 0.190 4.152 3.960 0.003 0.000 0.280 685 G C 0.382 175.456 174.900 0.289 0.000 1.155 685 G CA -0.588 44.681 45.100 0.281 0.000 0.876 685 G HN 0.815 nan 8.290 nan 0.000 0.535 686 N N -1.448 117.380 118.700 0.214 0.000 2.741 686 N HA -0.239 4.502 4.740 0.003 0.000 0.251 686 N C 0.226 175.863 175.510 0.211 0.000 1.112 686 N CA 0.810 53.961 53.050 0.169 0.000 0.750 686 N CB -1.541 37.017 38.487 0.118 0.000 1.119 686 N HN 0.556 nan 8.380 nan 0.000 0.561 687 Y N -0.688 119.676 120.300 0.107 0.000 2.507 687 Y HA 0.273 4.825 4.550 0.003 0.000 0.254 687 Y C 1.622 177.589 175.900 0.112 0.000 1.171 687 Y CA -0.242 57.907 58.100 0.082 0.000 1.238 687 Y CB 0.013 38.550 38.460 0.128 0.000 1.148 687 Y HN 0.336 nan 8.280 nan 0.000 0.525 688 C N -0.717 118.657 119.300 0.123 0.000 2.442 688 C HA -0.038 4.424 4.460 0.003 0.000 0.279 688 C C 1.179 176.167 174.990 -0.005 0.000 1.237 688 C CA 1.055 60.119 59.018 0.076 0.000 1.722 688 C CB -1.196 26.612 27.740 0.114 0.000 2.056 688 C HN 0.347 nan 8.230 nan 0.000 0.469 689 T N 0.797 115.352 114.554 0.002 0.000 2.859 689 T HA 0.423 4.775 4.350 0.003 0.000 0.281 689 T C -1.044 173.688 174.700 0.053 0.000 1.005 689 T CA 0.096 62.220 62.100 0.041 0.000 1.025 689 T CB 1.471 70.357 68.868 0.029 0.000 0.977 689 T HN 0.331 nan 8.240 nan 0.000 0.458 690 D N 1.627 122.066 120.400 0.066 0.000 2.344 690 D HA 0.333 4.974 4.640 0.003 0.000 0.239 690 D C -0.104 176.230 176.300 0.057 0.000 1.064 690 D CA -0.594 53.444 54.000 0.065 0.000 0.829 690 D CB 0.508 41.352 40.800 0.073 0.000 1.129 690 D HN 0.497 nan 8.370 nan 0.000 0.506 691 K N 0.948 121.380 120.400 0.053 0.000 3.160 691 K HA -0.230 4.091 4.320 0.003 0.000 0.280 691 K C -0.666 175.954 176.600 0.034 0.000 1.154 691 K CA 0.823 57.137 56.287 0.045 0.000 0.822 691 K CB -0.902 31.626 32.500 0.048 0.000 1.239 691 K HN 0.343 nan 8.250 nan 0.000 0.489 692 K N -0.067 120.352 120.400 0.032 0.000 2.477 692 K HA 0.386 4.707 4.320 0.003 0.000 0.255 692 K C -2.712 173.896 176.600 0.015 0.000 0.952 692 K CA -2.029 54.270 56.287 0.021 0.000 0.826 692 K CB 1.339 33.855 32.500 0.026 0.000 1.331 692 K HN -0.236 nan 8.250 nan 0.000 0.437 693 P HA 0.248 nan 4.420 nan 0.000 0.268 693 P C -1.358 175.942 177.300 -0.001 0.000 1.204 693 P CA -0.304 62.788 63.100 -0.012 0.000 0.768 693 P CB 0.884 32.562 31.700 -0.036 0.000 0.842 694 A N 2.094 124.919 122.820 0.008 0.000 2.532 694 A HA 0.543 4.864 4.320 0.003 0.000 0.296 694 A C 0.777 178.391 177.584 0.050 0.000 1.058 694 A CA -0.087 51.963 52.037 0.022 0.000 0.729 694 A CB 0.919 19.933 19.000 0.023 0.000 1.285 694 A HN 0.388 nan 8.150 nan 0.000 0.396 695 A N 1.766 124.619 122.820 0.055 0.000 2.019 695 A HA -0.025 4.296 4.320 0.003 0.000 0.219 695 A C 1.755 179.423 177.584 0.140 0.000 1.164 695 A CA 1.788 53.894 52.037 0.115 0.000 0.644 695 A CB -0.538 18.518 19.000 0.093 0.000 0.805 695 A HN 1.287 nan 8.150 nan 0.000 0.449 696 I N -0.220 120.383 120.570 0.056 0.000 2.286 696 I HA -0.260 3.911 4.170 0.003 0.000 0.248 696 I C 1.839 177.953 176.117 -0.004 0.000 1.115 696 I CA 1.513 62.806 61.300 -0.012 0.000 1.392 696 I CB -0.163 37.754 38.000 -0.137 0.000 1.065 696 I HN 0.274 nan 8.210 nan 0.000 0.418 697 N N 0.499 119.223 118.700 0.040 0.000 2.188 697 N HA -0.257 4.484 4.740 0.003 0.000 0.184 697 N C 1.482 177.066 175.510 0.124 0.000 1.018 697 N CA 1.427 54.513 53.050 0.061 0.000 0.858 697 N CB -0.621 37.914 38.487 0.079 0.000 0.989 697 N HN 0.618 nan 8.380 nan 0.000 0.426 698 W N 1.214 122.498 121.300 -0.027 0.000 2.363 698 W HA -0.036 4.626 4.660 0.003 0.000 0.296 698 W C 1.297 177.799 176.519 -0.028 0.000 1.212 698 W CA 0.781 58.117 57.345 -0.014 0.000 1.260 698 W CB -0.000 29.465 29.460 0.008 0.000 1.131 698 W HN 0.006 nan 8.180 nan 0.000 0.530 699 I N -0.048 120.521 120.570 -0.002 0.000 2.927 699 I HA -0.122 4.050 4.170 0.003 0.000 0.268 699 I C 2.123 178.147 176.117 -0.154 0.000 1.153 699 I CA 0.712 61.942 61.300 -0.116 0.000 1.459 699 I CB -0.232 37.764 38.000 -0.007 0.000 1.149 699 I HN -0.256 nan 8.210 nan 0.000 0.443 700 E N 0.831 120.954 120.200 -0.128 0.000 2.307 700 E HA 0.252 4.603 4.350 0.003 0.000 0.195 700 E C 0.920 177.448 176.600 -0.120 0.000 0.975 700 E CA 0.669 56.978 56.400 -0.152 0.000 0.878 700 E CB 0.425 30.015 29.700 -0.182 0.000 0.845 700 E HN 0.339 nan 8.360 nan 0.000 0.488 701 G N 1.519 110.264 108.800 -0.093 0.000 2.690 701 G HA2 -0.181 3.781 3.960 0.003 0.000 0.686 701 G HA3 -0.181 3.781 3.960 0.003 0.000 0.686 701 G C -0.629 174.252 174.900 -0.032 0.000 1.277 701 G CA -0.206 44.853 45.100 -0.067 0.000 0.799 701 G HN 0.173 nan 8.290 nan 0.000 0.613 702 R N 0.736 121.233 120.500 -0.006 0.000 2.566 702 R HA 0.608 4.950 4.340 0.003 0.000 0.271 702 R C 1.017 177.332 176.300 0.025 0.000 1.071 702 R CA 0.780 56.888 56.100 0.014 0.000 0.915 702 R CB 1.243 31.559 30.300 0.027 0.000 1.228 702 R HN 2.803 nan 8.270 nan 0.000 0.449 703 G N 3.396 112.212 108.800 0.028 0.000 2.556 703 G HA2 -0.288 3.674 3.960 0.003 0.000 0.283 703 G HA3 -0.288 3.674 3.960 0.003 0.000 0.283 703 G C -1.129 173.777 174.900 0.010 0.000 1.177 703 G CA 0.058 45.173 45.100 0.025 0.000 0.978 703 G HN 0.517 nan 8.290 nan 0.000 0.554 704 K N 1.162 121.567 120.400 0.009 0.000 2.227 704 K HA 0.573 4.895 4.320 0.003 0.000 0.280 704 K C -0.472 176.122 176.600 -0.010 0.000 1.041 704 K CA -0.278 56.007 56.287 -0.005 0.000 0.905 704 K CB 1.631 34.127 32.500 -0.007 0.000 1.068 704 K HN 0.423 nan 8.250 nan 0.000 0.470 705 S N 1.683 117.366 115.700 -0.027 0.000 2.457 705 S HA 0.478 4.950 4.470 0.003 0.000 0.289 705 S C -0.095 174.479 174.600 -0.043 0.000 1.163 705 S CA -0.798 57.374 58.200 -0.045 0.000 1.078 705 S CB 1.092 64.249 63.200 -0.072 0.000 0.987 705 S HN 0.312 nan 8.310 nan 0.000 0.482 706 V N 3.026 122.915 119.914 -0.041 0.000 2.876 706 V HA 0.704 4.826 4.120 0.003 0.000 0.312 706 V C -0.599 175.473 176.094 -0.037 0.000 1.085 706 V CA -0.766 61.513 62.300 -0.034 0.000 0.945 706 V CB 2.099 33.906 31.823 -0.026 0.000 1.017 706 V HN 0.606 nan 8.190 nan 0.000 0.428 707 V N 2.835 122.731 119.914 -0.030 0.000 2.789 707 V HA 0.791 4.912 4.120 0.003 0.000 0.311 707 V C -1.034 175.050 176.094 -0.017 0.000 1.073 707 V CA -0.209 62.077 62.300 -0.024 0.000 0.921 707 V CB 1.883 33.694 31.823 -0.020 0.000 1.009 707 V HN 1.151 nan 8.190 nan 0.000 0.426 708 C N 5.706 124.993 119.300 -0.022 0.000 2.802 708 C HA 0.963 5.425 4.460 0.003 0.000 0.307 708 C C -0.816 174.144 174.990 -0.049 0.000 1.222 708 C CA 0.107 59.109 59.018 -0.026 0.000 1.580 708 C CB 1.526 29.247 27.740 -0.032 0.000 2.119 708 C HN 1.139 nan 8.230 nan 0.000 0.479 709 E N 2.678 122.848 120.200 -0.050 0.000 2.437 709 E HA 0.794 5.146 4.350 0.003 0.000 0.280 709 E C -1.459 175.088 176.600 -0.088 0.000 1.044 709 E CA -0.727 55.602 56.400 -0.118 0.000 0.826 709 E CB 1.749 31.432 29.700 -0.028 0.000 1.358 709 E HN 1.369 nan 8.360 nan 0.000 0.459 710 A N 0.473 123.200 122.820 -0.155 0.000 2.590 710 A HA 0.516 4.838 4.320 0.003 0.000 0.294 710 A C -1.808 175.750 177.584 -0.043 0.000 1.046 710 A CA -0.589 51.413 52.037 -0.058 0.000 0.684 710 A CB 1.704 20.673 19.000 -0.052 0.000 1.279 710 A HN 0.375 nan 8.150 nan 0.000 0.415 711 V N 2.953 122.896 119.914 0.047 0.000 2.409 711 V HA 0.433 4.554 4.120 0.003 0.000 0.291 711 V C -0.683 175.438 176.094 0.043 0.000 1.020 711 V CA -0.480 61.870 62.300 0.083 0.000 0.848 711 V CB 1.452 33.353 31.823 0.130 0.000 0.990 711 V HN 0.657 nan 8.190 nan 0.000 0.430 712 I N 6.986 127.575 120.570 0.032 0.000 2.307 712 I HA 0.379 4.550 4.170 0.003 0.000 0.289 712 I C -2.319 173.814 176.117 0.027 0.000 1.021 712 I CA -2.670 58.644 61.300 0.022 0.000 1.224 712 I CB 1.153 39.160 38.000 0.011 0.000 1.376 712 I HN 0.334 nan 8.210 nan 0.000 0.470 713 P HA 0.052 nan 4.420 nan 0.000 0.268 713 P C 0.779 178.090 177.300 0.019 0.000 1.208 713 P CA 0.036 63.149 63.100 0.023 0.000 0.777 713 P CB 0.891 32.602 31.700 0.018 0.000 0.875 714 A N 3.162 125.993 122.820 0.018 0.000 1.940 714 A HA -0.251 4.070 4.320 0.003 0.000 0.219 714 A C 2.109 179.700 177.584 0.011 0.000 1.176 714 A CA 1.939 53.985 52.037 0.015 0.000 0.631 714 A CB -1.117 17.892 19.000 0.014 0.000 0.814 714 A HN 0.590 nan 8.150 nan 0.000 0.446 715 K N -0.385 120.022 120.400 0.010 0.000 2.032 715 K HA -0.127 4.195 4.320 0.003 0.000 0.209 715 K C 1.755 178.360 176.600 0.007 0.000 1.048 715 K CA 1.873 58.164 56.287 0.008 0.000 0.927 715 K CB -0.298 32.207 32.500 0.008 0.000 0.712 715 K HN 0.228 nan 8.250 nan 0.000 0.441 716 V N 0.557 120.477 119.914 0.009 0.000 2.427 716 V HA -0.197 3.925 4.120 0.003 0.000 0.248 716 V C 2.255 178.353 176.094 0.006 0.000 1.051 716 V CA 1.412 63.716 62.300 0.007 0.000 1.048 716 V CB -0.088 31.740 31.823 0.009 0.000 0.666 716 V HN 0.177 nan 8.190 nan 0.000 0.456 717 V N 0.035 119.954 119.914 0.008 0.000 2.392 717 V HA -0.271 3.851 4.120 0.003 0.000 0.249 717 V C 2.559 178.656 176.094 0.005 0.000 1.059 717 V CA 2.310 64.614 62.300 0.007 0.000 1.051 717 V CB -0.805 31.025 31.823 0.010 0.000 0.658 717 V HN 0.487 nan 8.190 nan 0.000 0.455 718 R N -0.056 120.447 120.500 0.005 0.000 2.062 718 R HA -0.163 4.179 4.340 0.003 0.000 0.231 718 R C 2.324 178.624 176.300 0.000 0.000 1.136 718 R CA 2.004 58.106 56.100 0.003 0.000 0.948 718 R CB -0.084 30.218 30.300 0.004 0.000 0.845 718 R HN 0.588 nan 8.270 nan 0.000 0.430 719 E N -0.762 119.439 120.200 0.001 0.000 2.122 719 E HA -0.065 4.287 4.350 0.003 0.000 0.190 719 E C 1.911 178.509 176.600 -0.003 0.000 0.977 719 E CA 0.864 57.263 56.400 -0.001 0.000 0.820 719 E CB 0.387 30.087 29.700 0.000 0.000 0.770 719 E HN 0.125 nan 8.360 nan 0.000 0.462 720 V N 0.740 120.653 119.914 -0.002 0.000 2.374 720 V HA -0.098 4.024 4.120 0.003 0.000 0.241 720 V C 1.919 178.009 176.094 -0.006 0.000 1.034 720 V CA 1.146 63.444 62.300 -0.003 0.000 1.037 720 V CB -0.136 31.687 31.823 0.001 0.000 0.682 720 V HN 0.218 nan 8.190 nan 0.000 0.463 721 L N -0.355 120.866 121.223 -0.004 0.000 2.592 721 L HA 0.219 4.561 4.340 0.003 0.000 0.227 721 L C 0.775 177.641 176.870 -0.008 0.000 1.127 721 L CA 0.041 54.878 54.840 -0.006 0.000 0.884 721 L CB -0.051 42.007 42.059 -0.002 0.000 1.065 721 L HN 0.248 nan 8.230 nan 0.000 0.457 722 K N 0.146 120.542 120.400 -0.007 0.000 3.160 722 K HA -0.173 4.149 4.320 0.003 0.000 0.280 722 K C 0.207 176.805 176.600 -0.003 0.000 1.154 722 K CA 1.028 57.311 56.287 -0.008 0.000 0.822 722 K CB -2.281 30.210 32.500 -0.015 0.000 1.239 722 K HN 0.459 nan 8.250 nan 0.000 0.489 723 T N -1.222 113.333 114.554 0.000 0.000 2.626 723 T HA 0.550 4.902 4.350 0.003 0.000 0.299 723 T C -1.164 173.540 174.700 0.006 0.000 1.181 723 T CA 0.283 62.385 62.100 0.003 0.000 1.053 723 T CB 1.715 70.585 68.868 0.004 0.000 1.566 723 T HN 0.225 nan 8.240 nan 0.000 0.486 724 T N -0.868 113.691 114.554 0.008 0.000 2.932 724 T HA 0.464 4.815 4.350 0.003 0.000 0.289 724 T C 1.189 175.897 174.700 0.013 0.000 1.039 724 T CA -0.302 61.805 62.100 0.011 0.000 1.024 724 T CB 1.075 69.949 68.868 0.011 0.000 1.090 724 T HN 0.465 nan 8.240 nan 0.000 0.496 725 T N 0.580 115.144 114.554 0.016 0.000 2.699 725 T HA -0.151 4.200 4.350 0.003 0.000 0.268 725 T C 1.661 176.374 174.700 0.022 0.000 1.036 725 T CA 1.970 64.082 62.100 0.021 0.000 1.147 725 T CB -0.404 68.480 68.868 0.026 0.000 0.862 725 T HN 0.851 nan 8.240 nan 0.000 0.446 726 E N 0.646 120.857 120.200 0.019 0.000 2.051 726 E HA -0.149 4.203 4.350 0.003 0.000 0.192 726 E C 2.389 179.000 176.600 0.018 0.000 0.991 726 E CA 1.125 57.536 56.400 0.019 0.000 0.799 726 E CB -0.214 29.496 29.700 0.015 0.000 0.748 726 E HN 0.491 nan 8.360 nan 0.000 0.449 727 A N 0.910 123.739 122.820 0.015 0.000 1.930 727 A HA -0.143 4.178 4.320 0.003 0.000 0.217 727 A C 2.208 179.801 177.584 0.015 0.000 1.175 727 A CA 1.426 53.471 52.037 0.014 0.000 0.627 727 A CB -0.393 18.614 19.000 0.012 0.000 0.815 727 A HN 0.298 nan 8.150 nan 0.000 0.443 728 M N -0.884 118.726 119.600 0.017 0.000 2.175 728 M HA -0.047 4.434 4.480 0.003 0.000 0.264 728 M C 2.076 178.389 176.300 0.023 0.000 1.063 728 M CA 1.373 56.683 55.300 0.018 0.000 1.119 728 M CB -0.608 32.002 32.600 0.017 0.000 1.377 728 M HN 0.390 nan 8.290 nan 0.000 0.415 729 I N -0.072 120.513 120.570 0.026 0.000 2.315 729 I HA -0.236 3.936 4.170 0.003 0.000 0.248 729 I C 2.301 178.435 176.117 0.029 0.000 1.117 729 I CA 1.188 62.506 61.300 0.032 0.000 1.404 729 I CB -0.302 37.719 38.000 0.034 0.000 1.071 729 I HN 0.332 nan 8.210 nan 0.000 0.419 730 E N 0.339 120.553 120.200 0.024 0.000 2.072 730 E HA -0.172 4.180 4.350 0.003 0.000 0.191 730 E C 2.347 178.960 176.600 0.022 0.000 0.985 730 E CA 1.271 57.684 56.400 0.022 0.000 0.801 730 E CB 0.125 29.836 29.700 0.017 0.000 0.750 730 E HN 0.242 nan 8.360 nan 0.000 0.452 731 V N 1.252 121.178 119.914 0.021 0.000 2.358 731 V HA -0.256 3.866 4.120 0.003 0.000 0.246 731 V C 2.068 178.178 176.094 0.028 0.000 1.047 731 V CA 2.012 64.324 62.300 0.021 0.000 1.035 731 V CB -0.611 31.221 31.823 0.016 0.000 0.658 731 V HN 0.292 nan 8.190 nan 0.000 0.452 732 N N 0.008 118.727 118.700 0.032 0.000 2.188 732 N HA -0.103 4.639 4.740 0.003 0.000 0.184 732 N C 1.650 177.191 175.510 0.051 0.000 1.018 732 N CA 1.367 54.442 53.050 0.043 0.000 0.858 732 N CB -0.183 38.329 38.487 0.042 0.000 0.989 732 N HN 0.469 nan 8.380 nan 0.000 0.426 733 I N 0.241 120.838 120.570 0.045 0.000 2.202 733 I HA -0.210 3.962 4.170 0.003 0.000 0.242 733 I C 1.474 177.621 176.117 0.049 0.000 1.091 733 I CA 0.947 62.276 61.300 0.047 0.000 1.368 733 I CB -0.220 37.802 38.000 0.037 0.000 1.058 733 I HN 0.263 nan 8.210 nan 0.000 0.410 734 N N 0.283 119.006 118.700 0.038 0.000 2.422 734 N HA -0.084 4.658 4.740 0.003 0.000 0.181 734 N C 1.612 177.140 175.510 0.030 0.000 1.080 734 N CA 0.537 53.606 53.050 0.032 0.000 0.893 734 N CB 0.396 38.896 38.487 0.023 0.000 0.973 734 N HN 0.445 nan 8.380 nan 0.000 0.456 735 K N 0.857 121.277 120.400 0.033 0.000 2.157 735 K HA 0.116 4.438 4.320 0.003 0.000 0.207 735 K C 1.168 177.790 176.600 0.037 0.000 1.030 735 K CA 0.342 56.644 56.287 0.025 0.000 0.965 735 K CB 0.199 32.711 32.500 0.020 0.000 0.877 735 K HN -0.155 nan 8.250 nan 0.000 0.460 736 N N 0.872 119.609 118.700 0.061 0.000 2.354 736 N HA -0.007 4.735 4.740 0.003 0.000 0.179 736 N C 1.778 177.408 175.510 0.199 0.000 1.021 736 N CA 0.826 53.934 53.050 0.096 0.000 0.887 736 N CB 0.149 38.697 38.487 0.101 0.000 0.974 736 N HN 0.229 nan 8.380 nan 0.000 0.437 737 L N -0.678 120.655 121.223 0.183 0.000 2.276 737 L HA 0.114 4.456 4.340 0.003 0.000 0.194 737 L C 2.041 179.037 176.870 0.211 0.000 1.099 737 L CA 0.391 55.384 54.840 0.255 0.000 0.800 737 L CB -0.479 41.653 42.059 0.122 0.000 0.994 737 L HN -0.143 nan 8.230 nan 0.000 0.475 738 V N 0.348 120.329 119.914 0.112 0.000 2.379 738 V HA -0.084 4.037 4.120 0.003 0.000 0.245 738 V C 2.545 178.669 176.094 0.049 0.000 1.044 738 V CA 1.835 64.180 62.300 0.076 0.000 1.036 738 V CB -1.122 30.730 31.823 0.048 0.000 0.664 738 V HN 0.547 nan 8.190 nan 0.000 0.453 739 G N -0.224 108.595 108.800 0.031 0.000 2.434 739 G HA2 -0.230 3.732 3.960 0.003 0.000 0.214 739 G HA3 -0.230 3.732 3.960 0.003 0.000 0.214 739 G C 1.838 176.714 174.900 -0.041 0.000 1.202 739 G CA 1.109 46.207 45.100 -0.003 0.000 0.788 739 G HN 0.484 nan 8.290 nan 0.000 0.539 740 S N 1.106 116.761 115.700 -0.074 0.000 2.402 740 S HA -0.114 4.357 4.470 0.003 0.000 0.233 740 S C 2.690 177.166 174.600 -0.207 0.000 1.030 740 S CA 1.353 59.415 58.200 -0.230 0.000 1.003 740 S CB -0.349 62.579 63.200 -0.454 0.000 0.813 740 S HN 0.616 nan 8.310 nan 0.000 0.477 741 A N 1.390 124.201 122.820 -0.014 0.000 1.897 741 A HA -0.010 4.312 4.320 0.003 0.000 0.215 741 A C 2.038 179.622 177.584 0.001 0.000 1.181 741 A CA 1.267 53.338 52.037 0.057 0.000 0.620 741 A CB -0.445 18.642 19.000 0.143 0.000 0.821 741 A HN 0.360 nan 8.150 nan 0.000 0.443 742 M N -0.135 119.462 119.600 -0.006 0.000 2.229 742 M HA -0.002 4.479 4.480 0.003 0.000 0.264 742 M C 2.226 178.505 176.300 -0.035 0.000 1.063 742 M CA 1.125 56.417 55.300 -0.014 0.000 1.114 742 M CB -1.526 31.069 32.600 -0.009 0.000 1.387 742 M HN 0.461 nan 8.290 nan 0.000 0.420 743 A N -0.618 122.166 122.820 -0.061 0.000 2.206 743 A HA 0.386 4.708 4.320 0.003 0.000 0.211 743 A C 1.541 179.072 177.584 -0.088 0.000 1.158 743 A CA 0.867 52.858 52.037 -0.077 0.000 0.761 743 A CB -0.862 18.077 19.000 -0.101 0.000 0.801 743 A HN 0.643 nan 8.150 nan 0.000 0.473 744 G N -0.269 108.479 108.800 -0.086 0.000 2.289 744 G HA2 -0.162 3.799 3.960 0.003 0.000 0.280 744 G HA3 -0.162 3.799 3.960 0.003 0.000 0.280 744 G C 0.156 174.977 174.900 -0.132 0.000 1.089 744 G CA 0.532 45.583 45.100 -0.081 0.000 0.939 744 G HN 1.050 nan 8.290 nan 0.000 0.499 745 S N -0.377 115.192 115.700 -0.220 0.000 2.525 745 S HA 0.708 5.179 4.470 0.003 0.000 0.278 745 S C 0.613 175.006 174.600 -0.346 0.000 1.234 745 S CA -0.859 57.140 58.200 -0.336 0.000 1.058 745 S CB 0.336 63.215 63.200 -0.535 0.000 0.983 745 S HN 0.402 nan 8.310 nan 0.000 0.495 746 I N 4.534 124.910 120.570 -0.323 0.000 2.330 746 I HA 0.363 4.534 4.170 0.003 0.000 0.286 746 I C 1.339 177.084 176.117 -0.620 0.000 1.025 746 I CA 0.098 61.173 61.300 -0.376 0.000 1.197 746 I CB 0.120 37.979 38.000 -0.235 0.000 1.358 746 I HN 1.032 nan 8.210 nan 0.000 0.467 747 G N 4.842 113.033 108.800 -1.015 0.000 2.176 747 G HA2 -0.210 3.752 3.960 0.003 0.000 0.253 747 G HA3 -0.210 3.752 3.960 0.003 0.000 0.253 747 G C 0.759 175.263 174.900 -0.660 0.000 0.979 747 G CA -0.000 44.203 45.100 -1.495 0.000 0.641 747 G HN 0.907 nan 8.290 nan 0.000 0.530 748 G N -0.214 108.248 108.800 -0.563 0.000 4.294 748 G HA2 0.486 4.448 3.960 0.003 0.000 0.301 748 G HA3 0.486 4.448 3.960 0.003 0.000 0.301 748 G C 0.006 174.675 174.900 -0.385 0.000 1.321 748 G CA -0.502 44.374 45.100 -0.373 0.000 1.190 748 G HN 0.374 nan 8.290 nan 0.000 0.600 749 Y N 1.756 121.986 120.300 -0.118 0.000 2.826 749 Y HA 0.260 4.810 4.550 -0.000 0.000 0.371 749 Y C 0.685 176.591 175.900 0.011 0.000 1.252 749 Y CA -0.811 57.270 58.100 -0.032 0.000 1.813 749 Y CB -0.298 38.172 38.460 0.017 0.000 1.913 749 Y HN 0.596 nan 8.280 nan 0.000 0.447 750 N N -1.884 116.854 118.700 0.063 0.000 3.020 750 N HA 0.641 5.382 4.740 0.003 0.000 0.248 750 N C -0.055 175.481 175.510 0.044 0.000 1.480 750 N CA -0.500 52.587 53.050 0.062 0.000 0.874 750 N CB 0.720 39.233 38.487 0.044 0.000 1.433 750 N HN -0.032 nan 8.380 nan 0.000 0.530 751 A N -0.681 122.194 122.820 0.092 0.000 1.862 751 A HA 0.079 4.400 4.320 0.003 0.000 0.211 751 A C 0.672 178.367 177.584 0.186 0.000 1.220 751 A CA 1.481 53.597 52.037 0.132 0.000 0.616 751 A CB -0.659 18.444 19.000 0.173 0.000 0.878 751 A HN 0.972 nan 8.150 nan 0.000 0.453 752 H N -3.231 115.827 119.070 -0.020 0.000 3.407 752 H HA 0.531 5.089 4.556 0.003 0.000 0.222 752 H C 0.717 176.027 175.328 -0.029 0.000 1.357 752 H CA 0.218 56.250 56.048 -0.027 0.000 1.145 752 H CB -0.937 28.811 29.762 -0.022 0.000 2.622 752 H HN 0.275 nan 8.280 nan 0.000 0.556 753 A N 1.361 123.995 122.820 -0.309 0.000 1.948 753 A HA -0.083 4.239 4.320 0.003 0.000 0.220 753 A C 2.573 180.008 177.584 -0.249 0.000 1.177 753 A CA 2.248 54.104 52.037 -0.301 0.000 0.636 753 A CB -0.815 18.099 19.000 -0.143 0.000 0.815 753 A HN 0.667 nan 8.150 nan 0.000 0.449 754 A N -0.127 122.590 122.820 -0.172 0.000 1.972 754 A HA -0.195 4.126 4.320 0.003 0.000 0.219 754 A C 1.929 179.435 177.584 -0.130 0.000 1.169 754 A CA 1.761 53.710 52.037 -0.145 0.000 0.635 754 A CB -0.613 18.328 19.000 -0.099 0.000 0.810 754 A HN 0.549 nan 8.150 nan 0.000 0.446 755 N N 0.048 118.687 118.700 -0.102 0.000 2.043 755 N HA -0.150 4.592 4.740 0.003 0.000 0.193 755 N C 1.466 176.939 175.510 -0.062 0.000 1.037 755 N CA 1.723 54.754 53.050 -0.030 0.000 0.851 755 N CB -0.422 38.141 38.487 0.127 0.000 1.027 755 N HN 0.430 nan 8.380 nan 0.000 0.422 756 I N 0.284 120.775 120.570 -0.131 0.000 2.202 756 I HA -0.151 4.021 4.170 0.003 0.000 0.242 756 I C 2.233 178.289 176.117 -0.101 0.000 1.091 756 I CA 0.527 61.769 61.300 -0.097 0.000 1.368 756 I CB -0.537 37.384 38.000 -0.131 0.000 1.058 756 I HN -0.111 nan 8.210 nan 0.000 0.410 757 V N 0.188 119.995 119.914 -0.178 0.000 2.287 757 V HA -0.342 3.780 4.120 0.003 0.000 0.248 757 V C 2.471 178.368 176.094 -0.330 0.000 1.053 757 V CA 2.553 64.670 62.300 -0.306 0.000 1.027 757 V CB -1.149 30.414 31.823 -0.432 0.000 0.646 757 V HN 0.462 nan 8.190 nan 0.000 0.447 758 T N 0.182 114.604 114.554 -0.220 0.000 2.746 758 T HA -0.154 4.198 4.350 0.003 0.000 0.267 758 T C 2.030 176.730 174.700 0.000 0.000 1.039 758 T CA 1.623 63.656 62.100 -0.113 0.000 1.142 758 T CB -0.420 68.404 68.868 -0.072 0.000 0.866 758 T HN 0.582 nan 8.240 nan 0.000 0.444 759 A N 1.035 123.855 122.820 0.000 0.000 1.873 759 A HA 0.014 4.336 4.320 0.003 0.000 0.215 759 A C 2.283 179.907 177.584 0.068 0.000 1.186 759 A CA 1.156 53.213 52.037 0.034 0.000 0.616 759 A CB -0.744 18.271 19.000 0.024 0.000 0.823 759 A HN 0.504 nan 8.150 nan 0.000 0.442 760 I N -1.872 118.748 120.570 0.083 0.000 2.226 760 I HA -0.259 3.912 4.170 0.003 0.000 0.245 760 I C 2.395 178.636 176.117 0.207 0.000 1.100 760 I CA 1.248 62.624 61.300 0.127 0.000 1.374 760 I CB -0.404 37.674 38.000 0.131 0.000 1.057 760 I HN 0.338 nan 8.210 nan 0.000 0.413 761 Y N 0.802 121.097 120.300 -0.009 0.000 2.128 761 Y HA -0.226 4.326 4.550 0.004 0.000 0.284 761 Y C 2.450 178.351 175.900 0.002 0.000 1.154 761 Y CA 1.263 59.360 58.100 -0.005 0.000 1.149 761 Y CB -0.735 37.722 38.460 -0.004 0.000 0.976 761 Y HN 0.084 nan 8.280 nan 0.000 0.505 762 I N -0.689 119.984 120.570 0.171 0.000 2.226 762 I HA -0.334 3.838 4.170 0.003 0.000 0.245 762 I C 2.507 178.661 176.117 0.062 0.000 1.100 762 I CA 1.296 62.653 61.300 0.095 0.000 1.374 762 I CB -0.584 37.462 38.000 0.076 0.000 1.057 762 I HN 0.148 nan 8.210 nan 0.000 0.413 763 A N -0.723 122.134 122.820 0.061 0.000 1.969 763 A HA -0.172 4.149 4.320 0.003 0.000 0.218 763 A C 2.020 179.618 177.584 0.023 0.000 1.169 763 A CA 1.324 53.385 52.037 0.040 0.000 0.635 763 A CB -0.756 18.269 19.000 0.041 0.000 0.810 763 A HN 0.567 nan 8.150 nan 0.000 0.445 764 C N -0.800 118.509 119.300 0.015 0.000 2.778 764 C HA 0.511 4.973 4.460 0.003 0.000 0.294 764 C C 1.732 176.694 174.990 -0.047 0.000 1.331 764 C CA -0.155 58.851 59.018 -0.019 0.000 1.741 764 C CB -1.125 26.595 27.740 -0.034 0.000 2.106 764 C HN 1.021 nan 8.230 nan 0.000 0.603 765 G N 1.392 110.176 108.800 -0.027 0.000 2.179 765 G HA2 -0.196 3.765 3.960 0.003 0.000 0.257 765 G HA3 -0.196 3.765 3.960 0.003 0.000 0.257 765 G C 0.089 174.946 174.900 -0.070 0.000 1.010 765 G CA 0.134 45.215 45.100 -0.031 0.000 0.736 765 G HN 0.537 nan 8.290 nan 0.000 0.513 766 Q N 0.069 119.792 119.800 -0.127 0.000 2.407 766 Q HA 0.311 4.652 4.340 0.003 0.000 0.214 766 Q C 0.001 175.961 176.000 -0.068 0.000 1.043 766 Q CA -0.442 55.222 55.803 -0.231 0.000 0.983 766 Q CB 0.505 28.814 28.738 -0.715 0.000 1.211 766 Q HN 0.330 nan 8.270 nan 0.000 0.564 767 D N 0.062 120.437 120.400 -0.042 0.000 2.393 767 D HA 0.228 4.870 4.640 0.003 0.000 0.232 767 D C 0.300 176.711 176.300 0.184 0.000 1.192 767 D CA -0.071 53.965 54.000 0.061 0.000 0.882 767 D CB 0.885 41.715 40.800 0.051 0.000 1.038 767 D HN 0.520 nan 8.370 nan 0.000 0.499 768 A N 3.729 126.653 122.820 0.174 0.000 2.067 768 A HA -0.043 4.278 4.320 0.003 0.000 0.219 768 A C 2.024 179.683 177.584 0.125 0.000 1.158 768 A CA 1.459 53.615 52.037 0.199 0.000 0.661 768 A CB -0.152 18.921 19.000 0.122 0.000 0.801 768 A HN 0.602 nan 8.150 nan 0.000 0.452 769 A N -0.785 122.094 122.820 0.099 0.000 2.121 769 A HA -0.118 4.204 4.320 0.003 0.000 0.218 769 A C 1.889 179.516 177.584 0.071 0.000 1.154 769 A CA 1.203 53.280 52.037 0.066 0.000 0.679 769 A CB -0.379 18.654 19.000 0.056 0.000 0.795 769 A HN 0.640 nan 8.150 nan 0.000 0.458 770 Q N -0.337 119.536 119.800 0.122 0.000 2.482 770 Q HA -0.101 4.241 4.340 0.003 0.000 0.209 770 Q C 1.393 177.446 176.000 0.089 0.000 0.961 770 Q CA 0.736 56.618 55.803 0.133 0.000 0.945 770 Q CB -0.270 28.583 28.738 0.190 0.000 1.012 770 Q HN 0.961 nan 8.270 nan 0.000 0.515 771 N N -1.104 117.593 118.700 -0.005 0.000 2.453 771 N HA -0.133 4.609 4.740 0.003 0.000 0.183 771 N C 1.337 176.798 175.510 -0.082 0.000 1.041 771 N CA 0.654 53.609 53.050 -0.158 0.000 0.900 771 N CB -0.038 38.308 38.487 -0.234 0.000 0.961 771 N HN -0.076 nan 8.380 nan 0.000 0.443 772 V N 0.359 120.256 119.914 -0.029 0.000 2.231 772 V HA -0.211 3.911 4.120 0.003 0.000 0.248 772 V C 2.473 178.559 176.094 -0.014 0.000 1.054 772 V CA 2.277 64.565 62.300 -0.020 0.000 1.015 772 V CB -1.252 30.570 31.823 -0.001 0.000 0.638 772 V HN 0.680 nan 8.190 nan 0.000 0.444 773 G N -1.544 107.264 108.800 0.013 0.000 2.453 773 G HA2 -0.116 3.845 3.960 0.003 0.000 0.215 773 G HA3 -0.116 3.845 3.960 0.003 0.000 0.215 773 G C 1.722 176.647 174.900 0.042 0.000 1.147 773 G CA 0.809 45.931 45.100 0.036 0.000 0.802 773 G HN 0.516 nan 8.290 nan 0.000 0.535 774 S N 1.119 116.830 115.700 0.018 0.000 2.447 774 S HA -0.044 4.428 4.470 0.003 0.000 0.233 774 S C 2.399 176.973 174.600 -0.043 0.000 1.006 774 S CA 0.998 59.203 58.200 0.008 0.000 0.957 774 S CB -0.009 63.195 63.200 0.007 0.000 0.773 774 S HN 0.288 nan 8.310 nan 0.000 0.507 775 S N 1.878 117.532 115.700 -0.077 0.000 2.561 775 S HA 0.110 4.582 4.470 0.003 0.000 0.225 775 S C 0.435 175.031 174.600 -0.007 0.000 0.977 775 S CA -0.146 58.007 58.200 -0.078 0.000 0.926 775 S CB -0.267 62.869 63.200 -0.108 0.000 0.769 775 S HN 0.428 nan 8.310 nan 0.000 0.533 776 N N 1.882 120.615 118.700 0.055 0.000 2.301 776 N HA 0.046 4.787 4.740 0.003 0.000 0.267 776 N C -0.551 175.118 175.510 0.265 0.000 1.304 776 N CA 0.442 53.594 53.050 0.169 0.000 0.851 776 N CB 0.286 38.970 38.487 0.329 0.000 1.070 776 N HN 0.282 nan 8.380 nan 0.000 0.483 777 C N 3.978 123.456 119.300 0.297 0.000 3.113 777 C HA 0.566 5.027 4.460 0.003 0.000 0.376 777 C C -0.830 174.373 174.990 0.354 0.000 1.077 777 C CA -0.988 58.199 59.018 0.282 0.000 1.253 777 C CB 0.525 28.330 27.740 0.107 0.000 1.637 777 C HN 0.747 nan 8.230 nan 0.000 0.535 778 I N 4.850 125.643 120.570 0.372 0.000 2.389 778 I HA 0.520 4.692 4.170 0.003 0.000 0.288 778 I C -0.136 176.075 176.117 0.157 0.000 0.999 778 I CA 0.355 61.843 61.300 0.314 0.000 1.129 778 I CB 1.765 39.972 38.000 0.344 0.000 1.288 778 I HN 0.764 nan 8.210 nan 0.000 0.444 779 T N 8.240 122.873 114.554 0.132 0.000 2.749 779 T HA 0.529 4.880 4.350 0.003 0.000 0.287 779 T C -0.319 174.419 174.700 0.063 0.000 0.970 779 T CA -0.335 61.808 62.100 0.072 0.000 0.980 779 T CB 0.684 69.591 68.868 0.065 0.000 0.924 779 T HN 0.346 nan 8.240 nan 0.000 0.456 780 L N 3.930 125.174 121.223 0.035 0.000 2.346 780 L HA 0.680 5.021 4.340 0.003 0.000 0.274 780 L C -0.241 176.645 176.870 0.028 0.000 1.007 780 L CA -0.814 54.054 54.840 0.047 0.000 0.818 780 L CB 1.806 43.908 42.059 0.072 0.000 1.284 780 L HN 0.419 nan 8.230 nan 0.000 0.424 781 M N 2.866 122.500 119.600 0.057 0.000 2.267 781 M HA 0.439 4.921 4.480 0.003 0.000 0.289 781 M C -1.184 175.174 176.300 0.097 0.000 1.043 781 M CA -0.378 54.956 55.300 0.056 0.000 0.928 781 M CB 2.831 35.452 32.600 0.035 0.000 1.613 781 M HN 0.561 nan 8.290 nan 0.000 0.450 782 E N 1.288 121.577 120.200 0.148 0.000 2.343 782 E HA 0.709 5.061 4.350 0.003 0.000 0.270 782 E C -1.100 175.573 176.600 0.121 0.000 0.895 782 E CA -0.716 55.772 56.400 0.145 0.000 0.767 782 E CB 2.841 32.666 29.700 0.209 0.000 1.248 782 E HN 0.783 nan 8.360 nan 0.000 0.440 783 A N 1.596 124.460 122.820 0.073 0.000 2.401 783 A HA 0.432 4.754 4.320 0.003 0.000 0.259 783 A C -0.149 177.465 177.584 0.051 0.000 1.103 783 A CA 0.055 52.126 52.037 0.056 0.000 0.789 783 A CB 0.920 19.940 19.000 0.034 0.000 1.035 783 A HN 0.341 nan 8.150 nan 0.000 0.491 784 S N 1.076 116.809 115.700 0.055 0.000 2.671 784 S HA 0.858 5.330 4.470 0.003 0.000 0.299 784 S C 0.056 174.672 174.600 0.026 0.000 1.116 784 S CA 0.616 58.837 58.200 0.036 0.000 0.912 784 S CB 1.237 64.474 63.200 0.061 0.000 1.130 784 S HN 2.739 nan 8.310 nan 0.000 0.501 785 G N 2.429 111.237 108.800 0.014 0.000 2.712 785 G HA2 -0.094 3.867 3.960 0.003 0.000 0.683 785 G HA3 -0.094 3.867 3.960 0.003 0.000 0.683 785 G C -2.083 172.821 174.900 0.007 0.000 1.320 785 G CA -0.185 44.922 45.100 0.012 0.000 0.847 785 G HN 0.593 nan 8.290 nan 0.000 0.553 786 P HA -0.005 nan 4.420 nan 0.000 0.219 786 P C 1.476 178.779 177.300 0.004 0.000 1.150 786 P CA 2.419 65.520 63.100 0.003 0.000 0.814 786 P CB -0.109 31.593 31.700 0.003 0.000 0.787 787 T N -4.465 110.093 114.554 0.007 0.000 3.176 787 T HA 0.188 4.540 4.350 0.003 0.000 0.263 787 T C 0.563 175.269 174.700 0.010 0.000 1.021 787 T CA -0.502 61.603 62.100 0.007 0.000 0.905 787 T CB -0.955 67.917 68.868 0.007 0.000 1.057 787 T HN -0.072 nan 8.240 nan 0.000 0.558 788 N N 1.678 120.385 118.700 0.012 0.000 2.735 788 N HA -0.155 4.586 4.740 0.003 0.000 0.248 788 N C 0.268 175.790 175.510 0.020 0.000 1.083 788 N CA 1.041 54.100 53.050 0.016 0.000 0.703 788 N CB -1.131 37.364 38.487 0.014 0.000 1.005 788 N HN 0.726 nan 8.380 nan 0.000 0.550 789 E N -0.685 119.527 120.200 0.020 0.000 2.489 789 E HA 0.049 4.400 4.350 0.003 0.000 0.204 789 E C -0.450 176.165 176.600 0.025 0.000 1.006 789 E CA -0.165 56.247 56.400 0.020 0.000 0.936 789 E CB 0.426 30.136 29.700 0.015 0.000 1.002 789 E HN 0.279 nan 8.360 nan 0.000 0.488 790 D N 0.854 121.273 120.400 0.031 0.000 2.253 790 D HA 0.180 4.821 4.640 0.003 0.000 0.249 790 D C -0.584 175.749 176.300 0.056 0.000 1.049 790 D CA -0.427 53.597 54.000 0.040 0.000 0.929 790 D CB 1.800 42.627 40.800 0.045 0.000 1.176 790 D HN -0.058 nan 8.370 nan 0.000 0.437 791 L N 2.927 124.184 121.223 0.057 0.000 2.277 791 L HA 0.219 4.561 4.340 0.003 0.000 0.284 791 L C -1.223 175.702 176.870 0.091 0.000 1.028 791 L CA -0.800 54.079 54.840 0.064 0.000 0.835 791 L CB 0.396 42.474 42.059 0.031 0.000 1.215 791 L HN 0.230 nan 8.230 nan 0.000 0.425 792 Y N 5.999 126.305 120.300 0.010 0.000 2.496 792 Y HA 0.408 4.959 4.550 0.001 0.000 0.334 792 Y C -0.444 175.464 175.900 0.013 0.000 1.080 792 Y CA 0.016 58.122 58.100 0.010 0.000 1.355 792 Y CB 0.544 39.008 38.460 0.007 0.000 1.193 792 Y HN 0.636 nan 8.280 nan 0.000 0.523 793 I N 6.298 126.528 120.570 -0.566 0.000 2.608 793 I HA 0.577 4.749 4.170 0.003 0.000 0.295 793 I C -1.235 174.501 176.117 -0.634 0.000 1.049 793 I CA -0.356 60.679 61.300 -0.441 0.000 1.063 793 I CB 1.466 39.351 38.000 -0.192 0.000 1.248 793 I HN 0.734 nan 8.210 nan 0.000 0.424 794 S N 5.779 121.245 115.700 -0.390 0.000 2.546 794 S HA 0.668 5.140 4.470 0.003 0.000 0.274 794 S C -1.261 173.285 174.600 -0.091 0.000 1.121 794 S CA -0.694 57.363 58.200 -0.238 0.000 0.887 794 S CB 1.518 64.621 63.200 -0.161 0.000 1.094 794 S HN 0.679 nan 8.310 nan 0.000 0.474 795 C N 2.215 121.481 119.300 -0.057 0.000 2.369 795 C HA 0.808 5.269 4.460 0.003 0.000 0.322 795 C C 0.066 175.052 174.990 -0.008 0.000 1.258 795 C CA -0.438 58.571 59.018 -0.014 0.000 1.487 795 C CB 0.917 28.648 27.740 -0.016 0.000 2.165 795 C HN 0.949 nan 8.230 nan 0.000 0.483 796 T N 4.860 119.420 114.554 0.010 0.000 2.770 796 T HA 0.552 4.904 4.350 0.003 0.000 0.283 796 T C -0.335 174.366 174.700 0.002 0.000 0.988 796 T CA -0.203 61.885 62.100 -0.020 0.000 0.957 796 T CB 0.666 69.499 68.868 -0.058 0.000 0.930 796 T HN 0.568 nan 8.240 nan 0.000 0.443 797 M N 4.907 124.499 119.600 -0.014 0.000 1.999 797 M HA 0.282 4.764 4.480 0.003 0.000 0.299 797 M C -2.166 174.121 176.300 -0.022 0.000 0.900 797 M CA -2.051 53.263 55.300 0.022 0.000 0.904 797 M CB 2.436 35.052 32.600 0.026 0.000 1.477 797 M HN 0.233 nan 8.290 nan 0.000 0.403 798 P HA 0.020 nan 4.420 nan 0.000 0.249 798 P C 0.216 177.499 177.300 -0.028 0.000 1.229 798 P CA 0.579 63.614 63.100 -0.108 0.000 0.788 798 P CB 0.239 31.780 31.700 -0.265 0.000 1.072 799 S N -1.445 114.274 115.700 0.033 0.000 2.598 799 S HA 0.323 4.795 4.470 0.003 0.000 0.209 799 S C -0.193 174.447 174.600 0.067 0.000 1.029 799 S CA -0.599 57.632 58.200 0.052 0.000 1.172 799 S CB -1.232 62.017 63.200 0.082 0.000 1.427 799 S HN -0.115 nan 8.310 nan 0.000 0.418 800 I N 2.327 122.933 120.570 0.060 0.000 2.421 800 I HA 0.178 4.349 4.170 0.003 0.000 0.291 800 I C 0.126 176.307 176.117 0.108 0.000 1.089 800 I CA 0.207 61.566 61.300 0.098 0.000 1.354 800 I CB 0.494 38.543 38.000 0.080 0.000 1.413 800 I HN 0.396 nan 8.210 nan 0.000 0.513 801 E N 7.483 127.780 120.200 0.163 0.000 2.028 801 E HA 0.568 4.920 4.350 0.003 0.000 0.266 801 E C -0.692 175.945 176.600 0.060 0.000 0.962 801 E CA -0.105 56.362 56.400 0.111 0.000 0.784 801 E CB 1.375 31.146 29.700 0.119 0.000 1.114 801 E HN 0.472 nan 8.360 nan 0.000 0.414 802 I N 1.377 121.932 120.570 -0.024 0.000 3.095 802 I HA 0.739 4.910 4.170 0.003 0.000 0.310 802 I C -0.627 175.418 176.117 -0.118 0.000 1.196 802 I CA -0.642 60.573 61.300 -0.143 0.000 0.985 802 I CB 2.223 40.155 38.000 -0.114 0.000 1.250 802 I HN 0.543 nan 8.210 nan 0.000 0.446 803 G N 0.425 109.133 108.800 -0.153 0.000 2.673 803 G HA2 0.433 4.395 3.960 0.003 0.000 0.292 803 G HA3 0.433 4.395 3.960 0.003 0.000 0.292 803 G C -0.402 174.428 174.900 -0.116 0.000 1.450 803 G CA 0.256 45.286 45.100 -0.116 0.000 0.837 803 G HN 0.597 nan 8.290 nan 0.000 0.505 804 T N -2.695 111.803 114.554 -0.094 0.000 3.040 804 T HA 0.442 4.794 4.350 0.003 0.000 0.266 804 T C 0.166 174.829 174.700 -0.061 0.000 1.005 804 T CA 0.105 62.160 62.100 -0.076 0.000 0.906 804 T CB 0.313 69.142 68.868 -0.064 0.000 1.082 804 T HN 0.564 nan 8.240 nan 0.000 0.531 805 V N 1.011 120.887 119.914 -0.064 0.000 2.680 805 V HA 0.836 4.957 4.120 0.003 0.000 0.309 805 V C 0.804 176.876 176.094 -0.037 0.000 1.052 805 V CA -0.020 62.253 62.300 -0.044 0.000 0.908 805 V CB 0.792 32.590 31.823 -0.042 0.000 1.001 805 V HN 0.871 nan 8.190 nan 0.000 0.431 806 G N 2.294 111.081 108.800 -0.022 0.000 2.781 806 G HA2 0.418 4.380 3.960 0.003 0.000 0.683 806 G HA3 0.418 4.380 3.960 0.003 0.000 0.683 806 G C 0.492 175.381 174.900 -0.018 0.000 1.390 806 G CA -0.224 44.867 45.100 -0.013 0.000 0.850 806 G HN 2.382 nan 8.290 nan 0.000 0.557 807 G N -0.440 108.356 108.800 -0.007 0.000 2.574 807 G HA2 0.175 4.137 3.960 0.003 0.000 0.286 807 G HA3 0.175 4.137 3.960 0.003 0.000 0.286 807 G C 1.927 176.825 174.900 -0.003 0.000 1.212 807 G CA 1.924 47.022 45.100 -0.004 0.000 0.979 807 G HN 2.522 nan 8.290 nan 0.000 0.557 808 G N -0.561 108.236 108.800 -0.005 0.000 2.559 808 G HA2 0.198 4.159 3.960 0.003 0.000 0.216 808 G HA3 0.198 4.159 3.960 0.003 0.000 0.216 808 G C 1.813 176.706 174.900 -0.011 0.000 1.126 808 G CA 2.219 47.320 45.100 0.002 0.000 0.778 808 G HN 1.945 nan 8.290 nan 0.000 0.543 809 T N -1.928 112.610 114.554 -0.027 0.000 3.160 809 T HA 0.025 4.376 4.350 0.003 0.000 0.257 809 T C 1.846 176.531 174.700 -0.025 0.000 1.147 809 T CA 0.634 62.714 62.100 -0.032 0.000 1.064 809 T CB -0.184 68.656 68.868 -0.047 0.000 0.949 809 T HN 0.097 nan 8.240 nan 0.000 0.526 810 N N 0.936 119.624 118.700 -0.019 0.000 2.409 810 N HA 0.178 4.920 4.740 0.003 0.000 0.179 810 N C 0.439 175.931 175.510 -0.030 0.000 1.032 810 N CA 0.273 53.311 53.050 -0.021 0.000 0.898 810 N CB -0.152 38.327 38.487 -0.015 0.000 0.971 810 N HN 0.506 nan 8.380 nan 0.000 0.441 811 L N 0.995 122.203 121.223 -0.025 0.000 2.395 811 L HA 0.195 4.536 4.340 0.003 0.000 0.269 811 L C 1.761 178.605 176.870 -0.044 0.000 1.133 811 L CA -0.380 54.436 54.840 -0.040 0.000 0.812 811 L CB 1.135 43.193 42.059 -0.002 0.000 1.125 811 L HN -0.079 nan 8.230 nan 0.000 0.452 812 L N 2.154 123.332 121.223 -0.074 0.000 2.072 812 L HA -0.061 4.280 4.340 0.003 0.000 0.205 812 L C -0.429 176.414 176.870 -0.044 0.000 1.079 812 L CA 1.059 55.860 54.840 -0.065 0.000 0.752 812 L CB -1.324 40.680 42.059 -0.093 0.000 0.906 812 L HN 0.586 nan 8.230 nan 0.000 0.436 813 P HA -0.176 nan 4.420 nan 0.000 0.215 813 P C 1.410 178.706 177.300 -0.006 0.000 1.153 813 P CA 1.154 64.245 63.100 -0.015 0.000 0.853 813 P CB 0.083 31.785 31.700 0.003 0.000 0.788 814 Q N -0.569 119.230 119.800 -0.002 0.000 2.124 814 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 814 Q C 2.311 178.304 176.000 -0.011 0.000 0.977 814 Q CA 1.444 57.245 55.803 -0.003 0.000 0.850 814 Q CB -0.727 28.010 28.738 -0.002 0.000 0.901 814 Q HN 0.392 nan 8.270 nan 0.000 0.429 815 Q N -0.810 118.980 119.800 -0.016 0.000 2.224 815 Q HA -0.064 4.278 4.340 0.003 0.000 0.203 815 Q C 1.945 177.939 176.000 -0.011 0.000 0.970 815 Q CA 1.027 56.820 55.803 -0.017 0.000 0.865 815 Q CB -0.101 28.623 28.738 -0.023 0.000 0.922 815 Q HN 0.432 nan 8.270 nan 0.000 0.445 816 A N 0.030 122.844 122.820 -0.010 0.000 1.930 816 A HA -0.172 4.149 4.320 0.003 0.000 0.217 816 A C 2.221 179.808 177.584 0.005 0.000 1.175 816 A CA 1.117 53.152 52.037 -0.004 0.000 0.627 816 A CB -0.699 18.298 19.000 -0.006 0.000 0.815 816 A HN 0.467 nan 8.150 nan 0.000 0.443 817 C N -0.900 118.404 119.300 0.006 0.000 2.450 817 C HA 0.084 4.545 4.460 0.003 0.000 0.279 817 C C 2.573 177.572 174.990 0.014 0.000 1.335 817 C CA 0.681 59.707 59.018 0.014 0.000 1.749 817 C CB -1.399 26.350 27.740 0.014 0.000 1.963 817 C HN 0.613 nan 8.230 nan 0.000 0.501 818 L N 0.172 121.397 121.223 0.004 0.000 2.109 818 L HA -0.168 4.173 4.340 0.003 0.000 0.207 818 L C 2.757 179.636 176.870 0.016 0.000 1.086 818 L CA 1.367 56.207 54.840 0.001 0.000 0.760 818 L CB -0.674 41.376 42.059 -0.014 0.000 0.910 818 L HN 0.409 nan 8.230 nan 0.000 0.437 819 Q N -0.558 119.250 119.800 0.014 0.000 2.170 819 Q HA -0.204 4.137 4.340 0.003 0.000 0.203 819 Q C 2.323 178.343 176.000 0.033 0.000 0.976 819 Q CA 1.335 57.150 55.803 0.019 0.000 0.858 819 Q CB -0.120 28.623 28.738 0.009 0.000 0.907 819 Q HN 0.537 nan 8.270 nan 0.000 0.433 820 M N 0.015 119.637 119.600 0.037 0.000 2.144 820 M HA -0.204 4.277 4.480 0.003 0.000 0.260 820 M C 1.642 177.997 176.300 0.090 0.000 1.067 820 M CA 1.442 56.773 55.300 0.051 0.000 1.095 820 M CB -0.076 32.553 32.600 0.049 0.000 1.365 820 M HN 0.227 nan 8.290 nan 0.000 0.406 821 L N -1.188 120.101 121.223 0.109 0.000 2.607 821 L HA 0.216 4.558 4.340 0.003 0.000 0.228 821 L C 1.141 178.137 176.870 0.210 0.000 1.123 821 L CA 0.037 55.000 54.840 0.205 0.000 0.890 821 L CB -0.152 41.977 42.059 0.117 0.000 1.103 821 L HN 0.562 nan 8.230 nan 0.000 0.468 822 G N 1.049 109.917 108.800 0.113 0.000 2.198 822 G HA2 -0.255 3.707 3.960 0.003 0.000 0.257 822 G HA3 -0.255 3.707 3.960 0.003 0.000 0.257 822 G C 0.563 175.506 174.900 0.072 0.000 1.042 822 G CA 0.438 45.590 45.100 0.087 0.000 0.791 822 G HN 0.366 nan 8.290 nan 0.000 0.502 823 V N -3.661 116.280 119.914 0.046 0.000 3.398 823 V HA 0.459 4.581 4.120 0.003 0.000 0.298 823 V C 0.794 176.885 176.094 -0.005 0.000 1.496 823 V CA 0.540 62.849 62.300 0.016 0.000 1.044 823 V CB 0.802 32.622 31.823 -0.005 0.000 0.880 823 V HN 0.431 nan 8.190 nan 0.000 0.443 824 Q N 2.197 121.997 119.800 -0.000 0.000 2.330 824 Q HA 0.420 4.762 4.340 0.003 0.000 0.279 824 Q C 0.784 176.776 176.000 -0.013 0.000 1.024 824 Q CA 1.922 57.719 55.803 -0.010 0.000 0.900 824 Q CB 0.750 29.485 28.738 -0.005 0.000 1.221 824 Q HN 1.178 nan 8.270 nan 0.000 0.396 825 G N 2.534 111.321 108.800 -0.022 0.000 2.752 825 G HA2 -0.170 3.792 3.960 0.003 0.000 0.234 825 G HA3 -0.170 3.792 3.960 0.003 0.000 0.234 825 G C -0.519 174.365 174.900 -0.026 0.000 1.367 825 G CA -0.241 44.847 45.100 -0.020 0.000 0.879 825 G HN 1.051 nan 8.290 nan 0.000 0.563 826 A N -1.219 121.590 122.820 -0.018 0.000 2.386 826 A HA 0.526 4.847 4.320 0.003 0.000 0.248 826 A C 0.809 178.389 177.584 -0.006 0.000 1.082 826 A CA 0.776 52.799 52.037 -0.023 0.000 0.789 826 A CB 0.765 19.768 19.000 0.006 0.000 1.025 826 A HN 2.275 nan 8.150 nan 0.000 0.490 827 C N 2.667 121.961 119.300 -0.010 0.000 2.239 827 C HA 0.489 4.951 4.460 0.003 0.000 0.325 827 C C 1.393 176.400 174.990 0.029 0.000 1.231 827 C CA -0.857 58.165 59.018 0.007 0.000 1.652 827 C CB -1.062 26.677 27.740 -0.001 0.000 2.284 827 C HN 1.003 nan 8.230 nan 0.000 0.499 828 K N 2.508 122.929 120.400 0.036 0.000 2.057 828 K HA -0.133 4.188 4.320 0.003 0.000 0.207 828 K C 1.180 177.811 176.600 0.053 0.000 1.049 828 K CA 2.393 58.710 56.287 0.050 0.000 0.931 828 K CB -0.021 32.502 32.500 0.038 0.000 0.714 828 K HN 0.889 nan 8.250 nan 0.000 0.440 829 D N -1.598 118.825 120.400 0.039 0.000 2.360 829 D HA -0.013 4.628 4.640 0.003 0.000 0.210 829 D C -0.035 176.287 176.300 0.037 0.000 1.047 829 D CA -0.063 53.959 54.000 0.036 0.000 0.854 829 D CB 0.194 41.010 40.800 0.027 0.000 0.936 829 D HN -0.034 nan 8.370 nan 0.000 0.514 830 N N 0.372 119.094 118.700 0.036 0.000 2.824 830 N HA 0.202 4.943 4.740 0.003 0.000 0.224 830 N C -3.060 172.463 175.510 0.022 0.000 1.418 830 N CA -1.488 51.581 53.050 0.031 0.000 0.743 830 N CB 0.934 39.434 38.487 0.022 0.000 1.395 830 N HN -0.183 nan 8.380 nan 0.000 0.548 831 P HA 0.280 nan 4.420 nan 0.000 0.267 831 P C 0.872 178.138 177.300 -0.056 0.000 1.209 831 P CA 0.756 63.854 63.100 -0.004 0.000 0.763 831 P CB 0.699 32.456 31.700 0.095 0.000 0.816 832 G N 2.887 111.621 108.800 -0.110 0.000 2.232 832 G HA2 -0.272 3.689 3.960 0.003 0.000 0.226 832 G HA3 -0.272 3.689 3.960 0.003 0.000 0.226 832 G C 1.153 176.017 174.900 -0.060 0.000 0.996 832 G CA 0.383 45.422 45.100 -0.102 0.000 0.626 832 G HN 0.514 nan 8.290 nan 0.000 0.509 833 E N 1.275 121.453 120.200 -0.037 0.000 2.153 833 E HA -0.045 4.307 4.350 0.003 0.000 0.194 833 E C 2.203 178.789 176.600 -0.023 0.000 0.988 833 E CA 1.942 58.331 56.400 -0.019 0.000 0.811 833 E CB -0.275 29.424 29.700 -0.001 0.000 0.746 833 E HN 0.507 nan 8.360 nan 0.000 0.466 834 N N -0.025 118.655 118.700 -0.033 0.000 2.171 834 N HA -0.053 4.689 4.740 0.003 0.000 0.184 834 N C 1.537 177.017 175.510 -0.051 0.000 1.021 834 N CA 1.535 54.566 53.050 -0.032 0.000 0.854 834 N CB -0.588 37.878 38.487 -0.034 0.000 0.994 834 N HN 0.282 nan 8.380 nan 0.000 0.426 835 A N 1.127 123.908 122.820 -0.066 0.000 1.930 835 A HA -0.067 4.254 4.320 0.003 0.000 0.217 835 A C 2.246 179.794 177.584 -0.061 0.000 1.175 835 A CA 1.051 53.044 52.037 -0.073 0.000 0.627 835 A CB -0.353 18.597 19.000 -0.084 0.000 0.815 835 A HN 0.188 nan 8.150 nan 0.000 0.443 836 R N -1.251 119.218 120.500 -0.051 0.000 2.092 836 R HA -0.146 4.196 4.340 0.003 0.000 0.231 836 R C 2.465 178.735 176.300 -0.050 0.000 1.119 836 R CA 1.603 57.678 56.100 -0.042 0.000 0.970 836 R CB -0.145 30.137 30.300 -0.029 0.000 0.864 836 R HN 0.638 nan 8.270 nan 0.000 0.440 837 Q N 0.707 120.475 119.800 -0.053 0.000 2.083 837 Q HA -0.108 4.233 4.340 0.003 0.000 0.198 837 Q C 1.846 177.758 176.000 -0.147 0.000 0.969 837 Q CA 1.181 56.937 55.803 -0.078 0.000 0.838 837 Q CB -0.218 28.502 28.738 -0.029 0.000 0.900 837 Q HN 0.209 nan 8.270 nan 0.000 0.436 838 L N 0.257 121.411 121.223 -0.115 0.000 2.083 838 L HA -0.001 4.341 4.340 0.003 0.000 0.209 838 L C 2.061 178.872 176.870 -0.100 0.000 1.083 838 L CA 2.222 56.988 54.840 -0.123 0.000 0.752 838 L CB -1.086 40.919 42.059 -0.091 0.000 0.899 838 L HN 0.261 nan 8.230 nan 0.000 0.433 839 A N -0.661 122.117 122.820 -0.069 0.000 1.933 839 A HA -0.197 4.125 4.320 0.003 0.000 0.218 839 A C 2.446 179.997 177.584 -0.056 0.000 1.175 839 A CA 1.613 53.628 52.037 -0.036 0.000 0.628 839 A CB -0.506 18.480 19.000 -0.023 0.000 0.814 839 A HN 0.482 nan 8.150 nan 0.000 0.444 840 R N -0.730 119.718 120.500 -0.087 0.000 2.075 840 R HA -0.026 4.316 4.340 0.003 0.000 0.232 840 R C 1.939 178.154 176.300 -0.141 0.000 1.126 840 R CA 1.551 57.593 56.100 -0.097 0.000 0.963 840 R CB -0.430 29.813 30.300 -0.094 0.000 0.858 840 R HN 0.572 nan 8.270 nan 0.000 0.435 841 I N 0.125 120.555 120.570 -0.234 0.000 2.286 841 I HA -0.256 3.915 4.170 0.003 0.000 0.248 841 I C 2.137 178.173 176.117 -0.135 0.000 1.115 841 I CA 0.992 62.123 61.300 -0.283 0.000 1.392 841 I CB -0.107 37.630 38.000 -0.438 0.000 1.065 841 I HN -0.015 nan 8.210 nan 0.000 0.418 842 V N -0.238 119.628 119.914 -0.080 0.000 2.358 842 V HA -0.337 3.784 4.120 0.003 0.000 0.246 842 V C 2.515 178.585 176.094 -0.039 0.000 1.047 842 V CA 1.925 64.210 62.300 -0.025 0.000 1.035 842 V CB -0.468 31.382 31.823 0.046 0.000 0.658 842 V HN 0.645 nan 8.190 nan 0.000 0.452 843 C N 0.779 120.054 119.300 -0.042 0.000 2.440 843 C HA 0.005 4.466 4.460 0.003 0.000 0.278 843 C C 2.921 177.886 174.990 -0.041 0.000 1.295 843 C CA 0.841 59.837 59.018 -0.038 0.000 1.738 843 C CB -1.452 26.269 27.740 -0.032 0.000 1.987 843 C HN 0.632 nan 8.230 nan 0.000 0.492 844 G N -0.574 108.198 108.800 -0.046 0.000 2.422 844 G HA2 -0.111 3.850 3.960 0.003 0.000 0.218 844 G HA3 -0.111 3.850 3.960 0.003 0.000 0.218 844 G C 1.759 176.645 174.900 -0.023 0.000 1.140 844 G CA 1.518 46.598 45.100 -0.033 0.000 0.775 844 G HN 0.540 nan 8.290 nan 0.000 0.545 845 T N 0.789 115.324 114.554 -0.031 0.000 2.904 845 T HA -0.046 4.306 4.350 0.003 0.000 0.267 845 T C 2.517 177.199 174.700 -0.030 0.000 1.059 845 T CA 0.873 62.962 62.100 -0.017 0.000 1.137 845 T CB -0.078 68.780 68.868 -0.017 0.000 0.879 845 T HN 0.055 nan 8.240 nan 0.000 0.467 846 V N 1.708 121.589 119.914 -0.055 0.000 2.343 846 V HA -0.185 3.937 4.120 0.003 0.000 0.247 846 V C 2.441 178.501 176.094 -0.056 0.000 1.051 846 V CA 1.737 63.981 62.300 -0.092 0.000 1.036 846 V CB -0.547 31.218 31.823 -0.096 0.000 0.654 846 V HN 0.481 nan 8.190 nan 0.000 0.451 847 M N -0.265 119.315 119.600 -0.033 0.000 2.159 847 M HA -0.161 4.321 4.480 0.003 0.000 0.263 847 M C 2.134 178.436 176.300 0.004 0.000 1.063 847 M CA 2.100 57.388 55.300 -0.020 0.000 1.110 847 M CB -0.258 32.321 32.600 -0.034 0.000 1.374 847 M HN 0.359 nan 8.290 nan 0.000 0.411 848 A N -0.013 122.813 122.820 0.010 0.000 1.902 848 A HA -0.057 4.265 4.320 0.003 0.000 0.217 848 A C 2.253 179.876 177.584 0.064 0.000 1.181 848 A CA 1.812 53.866 52.037 0.029 0.000 0.623 848 A CB -1.624 17.393 19.000 0.028 0.000 0.818 848 A HN 0.619 nan 8.150 nan 0.000 0.443 849 G N -0.543 108.312 108.800 0.091 0.000 2.418 849 G HA2 -0.179 3.783 3.960 0.003 0.000 0.217 849 G HA3 -0.179 3.783 3.960 0.003 0.000 0.217 849 G C 1.397 176.527 174.900 0.384 0.000 1.158 849 G CA 0.962 46.210 45.100 0.246 0.000 0.771 849 G HN 0.479 nan 8.290 nan 0.000 0.545 850 E N 0.492 120.829 120.200 0.229 0.000 2.051 850 E HA -0.048 4.303 4.350 0.003 0.000 0.192 850 E C 2.692 179.350 176.600 0.097 0.000 0.991 850 E CA 0.398 56.909 56.400 0.186 0.000 0.799 850 E CB -0.436 29.311 29.700 0.079 0.000 0.748 850 E HN 0.419 nan 8.360 nan 0.000 0.449 851 L N 0.601 121.859 121.223 0.058 0.000 2.013 851 L HA -0.220 4.122 4.340 0.003 0.000 0.212 851 L C 2.722 179.603 176.870 0.019 0.000 1.073 851 L CA 1.378 56.233 54.840 0.026 0.000 0.753 851 L CB -0.389 41.678 42.059 0.014 0.000 0.890 851 L HN 0.107 nan 8.230 nan 0.000 0.432 852 S N -0.474 115.239 115.700 0.023 0.000 2.357 852 S HA -0.129 4.343 4.470 0.003 0.000 0.221 852 S C 1.806 176.381 174.600 -0.040 0.000 1.031 852 S CA 0.930 59.126 58.200 -0.006 0.000 0.982 852 S CB -0.137 63.063 63.200 -0.001 0.000 0.853 852 S HN 0.267 nan 8.310 nan 0.000 0.458 853 L N 1.760 122.934 121.223 -0.081 0.000 2.056 853 L HA 0.110 4.451 4.340 0.003 0.000 0.207 853 L C 2.133 178.961 176.870 -0.070 0.000 1.078 853 L CA 1.813 56.562 54.840 -0.151 0.000 0.749 853 L CB -0.737 41.093 42.059 -0.382 0.000 0.901 853 L HN 0.278 nan 8.230 nan 0.000 0.433 854 M N -0.574 119.012 119.600 -0.024 0.000 2.213 854 M HA -0.113 4.369 4.480 0.003 0.000 0.263 854 M C 2.344 178.640 176.300 -0.005 0.000 1.062 854 M CA 1.602 56.900 55.300 -0.003 0.000 1.105 854 M CB -1.679 30.932 32.600 0.017 0.000 1.385 854 M HN 0.448 nan 8.290 nan 0.000 0.417 855 A N 0.071 122.886 122.820 -0.009 0.000 1.897 855 A HA 0.101 4.422 4.320 0.003 0.000 0.215 855 A C 2.428 180.005 177.584 -0.011 0.000 1.181 855 A CA 1.752 53.784 52.037 -0.007 0.000 0.620 855 A CB -0.806 18.189 19.000 -0.008 0.000 0.821 855 A HN 0.453 nan 8.150 nan 0.000 0.443 856 A N -0.318 122.489 122.820 -0.022 0.000 1.972 856 A HA -0.005 4.317 4.320 0.003 0.000 0.219 856 A C 2.124 179.704 177.584 -0.008 0.000 1.169 856 A CA 1.419 53.444 52.037 -0.020 0.000 0.635 856 A CB -0.523 18.456 19.000 -0.036 0.000 0.810 856 A HN 0.467 nan 8.150 nan 0.000 0.446 857 L N -1.141 120.074 121.223 -0.013 0.000 2.156 857 L HA -0.100 4.241 4.340 0.003 0.000 0.208 857 L C 2.990 179.862 176.870 0.003 0.000 1.095 857 L CA 0.864 55.701 54.840 -0.006 0.000 0.770 857 L CB -0.394 41.659 42.059 -0.011 0.000 0.914 857 L HN 0.425 nan 8.230 nan 0.000 0.439 858 A N -0.130 122.692 122.820 0.003 0.000 1.968 858 A HA -0.022 4.300 4.320 0.003 0.000 0.217 858 A C 2.484 180.074 177.584 0.010 0.000 1.169 858 A CA 1.352 53.393 52.037 0.007 0.000 0.638 858 A CB -0.425 18.579 19.000 0.007 0.000 0.812 858 A HN 0.366 nan 8.150 nan 0.000 0.446 859 A N -1.169 121.657 122.820 0.011 0.000 1.841 859 A HA 0.426 4.748 4.320 0.003 0.000 0.214 859 A C 1.674 179.275 177.584 0.029 0.000 1.195 859 A CA 2.047 54.093 52.037 0.016 0.000 0.611 859 A CB -0.925 18.081 19.000 0.010 0.000 0.835 859 A HN 2.022 nan 8.150 nan 0.000 0.443 860 G N -3.410 105.414 108.800 0.040 0.000 2.306 860 G HA2 0.354 4.315 3.960 0.003 0.000 0.262 860 G HA3 0.354 4.315 3.960 0.003 0.000 0.262 860 G C -0.102 174.874 174.900 0.127 0.000 1.263 860 G CA 0.286 45.420 45.100 0.057 0.000 1.088 860 G HN 1.660 nan 8.290 nan 0.000 0.489 861 H N 0.000 119.064 119.070 -0.010 0.000 2.539 861 H HA 0.000 4.557 4.556 0.002 0.000 0.296 861 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 861 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496