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 3cd5_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 HLVKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.603 176.600 0.005 0.000 1.382 441 E CA 0.000 56.403 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 0.059 nan 4.420 nan 0.000 0.260 442 P C -0.479 176.820 177.300 -0.002 0.000 1.207 442 P CA 0.687 63.787 63.100 0.000 0.000 0.780 442 P CB 0.147 31.847 31.700 -0.001 0.000 0.789 443 R N 4.410 124.908 120.500 -0.003 0.000 2.577 443 R HA 0.365 4.708 4.340 0.004 0.000 0.269 443 R C -1.877 174.414 176.300 -0.015 0.000 1.084 443 R CA -1.569 54.527 56.100 -0.007 0.000 1.163 443 R CB -0.529 29.767 30.300 -0.006 0.000 1.100 443 R HN 0.317 nan 8.270 nan 0.000 0.547 444 P HA -0.045 nan 4.420 nan 0.000 0.271 444 P C -0.059 177.212 177.300 -0.048 0.000 1.238 444 P CA -0.050 63.035 63.100 -0.025 0.000 0.794 444 P CB 0.455 32.143 31.700 -0.021 0.000 0.959 445 N N 0.377 119.040 118.700 -0.062 0.000 2.188 445 N HA -0.164 4.578 4.740 0.004 0.000 0.184 445 N C 1.177 176.572 175.510 -0.193 0.000 1.018 445 N CA 1.231 54.200 53.050 -0.136 0.000 0.858 445 N CB 0.009 38.416 38.487 -0.134 0.000 0.989 445 N HN 0.483 nan 8.380 nan 0.000 0.426 446 E N 1.069 121.196 120.200 -0.123 0.000 2.158 446 E HA -0.026 4.326 4.350 0.004 0.000 0.191 446 E C 1.688 178.240 176.600 -0.079 0.000 0.982 446 E CA 0.535 56.872 56.400 -0.105 0.000 0.823 446 E CB 0.017 29.685 29.700 -0.052 0.000 0.766 446 E HN 0.319 nan 8.360 nan 0.000 0.468 447 E N -0.329 119.835 120.200 -0.061 0.000 2.077 447 E HA -0.179 4.174 4.350 0.004 0.000 0.193 447 E C 1.893 178.464 176.600 -0.048 0.000 0.989 447 E CA 1.123 57.496 56.400 -0.045 0.000 0.800 447 E CB -0.108 29.573 29.700 -0.031 0.000 0.746 447 E HN 0.300 nan 8.360 nan 0.000 0.452 448 C N 0.590 119.855 119.300 -0.059 0.000 2.432 448 C HA -0.058 4.404 4.460 0.004 0.000 0.280 448 C C 2.619 177.571 174.990 -0.063 0.000 1.353 448 C CA 0.233 59.221 59.018 -0.051 0.000 1.766 448 C CB -0.877 26.829 27.740 -0.056 0.000 1.924 448 C HN 0.392 nan 8.230 nan 0.000 0.509 449 L N 0.950 122.114 121.223 -0.098 0.000 2.056 449 L HA -0.198 4.144 4.340 0.004 0.000 0.207 449 L C 2.863 179.701 176.870 -0.053 0.000 1.078 449 L CA 1.909 56.693 54.840 -0.092 0.000 0.749 449 L CB -0.540 41.440 42.059 -0.132 0.000 0.901 449 L HN 0.489 nan 8.230 nan 0.000 0.433 450 Q N -0.337 119.433 119.800 -0.050 0.000 2.311 450 Q HA -0.098 4.244 4.340 0.004 0.000 0.203 450 Q C 1.859 177.833 176.000 -0.044 0.000 0.954 450 Q CA 1.330 57.109 55.803 -0.041 0.000 0.885 450 Q CB -0.289 28.426 28.738 -0.039 0.000 0.963 450 Q HN 0.459 nan 8.270 nan 0.000 0.471 451 I N 0.179 120.723 120.570 -0.043 0.000 2.439 451 I HA -0.161 4.012 4.170 0.004 0.000 0.251 451 I C 2.046 178.147 176.117 -0.027 0.000 1.139 451 I CA 0.618 61.891 61.300 -0.045 0.000 1.438 451 I CB -0.086 37.901 38.000 -0.022 0.000 1.085 451 I HN 0.329 nan 8.210 nan 0.000 0.427 452 L N 0.387 121.599 121.223 -0.018 0.000 2.313 452 L HA 0.020 4.362 4.340 0.004 0.000 0.214 452 L C 2.114 178.976 176.870 -0.012 0.000 1.119 452 L CA 1.402 56.237 54.840 -0.007 0.000 0.809 452 L CB -0.728 41.324 42.059 -0.012 0.000 0.933 452 L HN 0.274 nan 8.230 nan 0.000 0.449 453 G N -0.519 108.268 108.800 -0.020 0.000 3.042 453 G HA2 -0.122 3.840 3.960 0.004 0.000 0.212 453 G HA3 -0.122 3.840 3.960 0.004 0.000 0.212 453 G C 0.608 175.493 174.900 -0.025 0.000 1.166 453 G CA -0.255 44.834 45.100 -0.019 0.000 0.767 453 G HN 0.224 nan 8.290 nan 0.000 0.546 454 N N 0.646 119.325 118.700 -0.036 0.000 2.479 454 N HA 0.426 5.168 4.740 0.004 0.000 0.285 454 N C 1.232 176.717 175.510 -0.041 0.000 1.075 454 N CA 0.229 53.248 53.050 -0.052 0.000 0.967 454 N CB 1.802 40.235 38.487 -0.090 0.000 1.137 454 N HN -0.040 nan 8.380 nan 0.000 0.472 455 A N 3.760 126.558 122.820 -0.036 0.000 1.840 455 A HA -0.123 4.199 4.320 0.004 0.000 0.214 455 A C 1.401 178.974 177.584 -0.017 0.000 1.198 455 A CA 1.379 53.404 52.037 -0.019 0.000 0.608 455 A CB -0.549 18.442 19.000 -0.016 0.000 0.839 455 A HN 0.867 nan 8.150 nan 0.000 0.443 456 E N -0.621 119.555 120.200 -0.040 0.000 2.463 456 E HA 0.069 4.421 4.350 0.004 0.000 0.191 456 E C 1.025 177.571 176.600 -0.089 0.000 1.083 456 E CA 0.342 56.721 56.400 -0.036 0.000 0.872 456 E CB 0.103 29.779 29.700 -0.040 0.000 0.966 456 E HN 0.572 nan 8.360 nan 0.000 0.491 457 K N 0.158 120.482 120.400 -0.126 0.000 3.334 457 K HA 0.380 4.702 4.320 0.004 0.000 0.249 457 K C 0.851 177.504 176.600 0.087 0.000 1.231 457 K CA 0.248 56.428 56.287 -0.178 0.000 1.266 457 K CB 0.219 32.480 32.500 -0.399 0.000 2.012 457 K HN 0.166 nan 8.250 nan 0.000 0.440 458 G N 0.438 109.264 108.800 0.043 0.000 2.542 458 G HA2 -0.285 3.678 3.960 0.004 0.000 0.235 458 G HA3 -0.285 3.678 3.960 0.004 0.000 0.235 458 G C 0.617 175.579 174.900 0.104 0.000 1.286 458 G CA 0.124 45.264 45.100 0.066 0.000 0.904 458 G HN 0.476 nan 8.290 nan 0.000 0.577 459 A N -0.404 122.463 122.820 0.079 0.000 2.066 459 A HA 0.159 4.482 4.320 0.004 0.000 0.218 459 A C 2.166 179.795 177.584 0.076 0.000 1.157 459 A CA 2.314 54.389 52.037 0.064 0.000 0.670 459 A CB -0.368 18.653 19.000 0.034 0.000 0.804 459 A HN 0.741 nan 8.150 nan 0.000 0.453 460 K N -1.240 119.221 120.400 0.101 0.000 2.152 460 K HA -0.129 4.193 4.320 0.004 0.000 0.206 460 K C 0.736 177.312 176.600 -0.041 0.000 1.048 460 K CA 1.301 57.607 56.287 0.031 0.000 0.933 460 K CB -0.225 32.298 32.500 0.037 0.000 0.721 460 K HN 0.499 nan 8.250 nan 0.000 0.447 461 F N 0.565 120.510 119.950 -0.008 0.000 2.765 461 F HA 0.183 4.712 4.527 0.004 0.000 0.302 461 F C 0.629 176.422 175.800 -0.011 0.000 1.111 461 F CA -0.002 57.993 58.000 -0.009 0.000 1.359 461 F CB 0.346 39.340 39.000 -0.010 0.000 1.097 461 F HN -0.159 nan 8.300 nan 0.000 0.577 462 L N -0.250 121.040 121.223 0.112 0.000 2.343 462 L HA 0.363 4.705 4.340 0.004 0.000 0.275 462 L C 0.719 177.599 176.870 0.016 0.000 1.056 462 L CA -0.895 53.979 54.840 0.056 0.000 0.804 462 L CB 1.444 43.527 42.059 0.040 0.000 1.203 462 L HN -0.035 nan 8.230 nan 0.000 0.440 463 S N -0.471 115.234 115.700 0.008 0.000 2.632 463 S HA 0.133 4.605 4.470 0.004 0.000 0.267 463 S C 0.435 175.033 174.600 -0.003 0.000 1.276 463 S CA -0.650 57.548 58.200 -0.004 0.000 0.998 463 S CB 1.358 64.556 63.200 -0.003 0.000 0.953 463 S HN 0.596 nan 8.310 nan 0.000 0.547 464 D N 1.526 121.923 120.400 -0.006 0.000 2.104 464 D HA -0.042 4.600 4.640 0.004 0.000 0.194 464 D C 2.210 178.505 176.300 -0.007 0.000 0.994 464 D CA 2.027 56.023 54.000 -0.007 0.000 0.830 464 D CB -0.874 39.922 40.800 -0.008 0.000 0.959 464 D HN 0.722 nan 8.370 nan 0.000 0.452 465 A N 0.610 123.426 122.820 -0.006 0.000 1.972 465 A HA -0.210 4.112 4.320 0.004 0.000 0.219 465 A C 2.039 179.620 177.584 -0.004 0.000 1.169 465 A CA 1.529 53.563 52.037 -0.005 0.000 0.635 465 A CB -0.481 18.517 19.000 -0.004 0.000 0.810 465 A HN 0.225 nan 8.150 nan 0.000 0.446 466 E N -0.472 119.726 120.200 -0.003 0.000 2.072 466 E HA -0.091 4.261 4.350 0.004 0.000 0.190 466 E C 1.810 178.406 176.600 -0.006 0.000 0.982 466 E CA 1.052 57.449 56.400 -0.005 0.000 0.803 466 E CB -0.228 29.471 29.700 -0.002 0.000 0.755 466 E HN 0.693 nan 8.360 nan 0.000 0.453 467 I N 0.836 121.403 120.570 -0.004 0.000 2.286 467 I HA -0.255 3.917 4.170 0.004 0.000 0.248 467 I C 2.146 178.261 176.117 -0.002 0.000 1.115 467 I CA 1.023 62.320 61.300 -0.005 0.000 1.392 467 I CB -0.068 37.928 38.000 -0.006 0.000 1.065 467 I HN 0.107 nan 8.210 nan 0.000 0.418 468 I N -0.098 120.470 120.570 -0.004 0.000 2.617 468 I HA -0.236 3.937 4.170 0.004 0.000 0.256 468 I C 2.535 178.657 176.117 0.007 0.000 1.167 468 I CA 0.964 62.263 61.300 -0.002 0.000 1.469 468 I CB -0.219 37.776 38.000 -0.008 0.000 1.098 468 I HN 0.299 nan 8.210 nan 0.000 0.436 469 Q N 0.490 120.295 119.800 0.008 0.000 2.311 469 Q HA -0.151 4.192 4.340 0.004 0.000 0.203 469 Q C 2.096 178.118 176.000 0.038 0.000 0.954 469 Q CA 1.013 56.826 55.803 0.017 0.000 0.885 469 Q CB 0.286 29.028 28.738 0.007 0.000 0.963 469 Q HN 0.361 nan 8.270 nan 0.000 0.471 470 L N -0.643 120.599 121.223 0.031 0.000 2.131 470 L HA -0.091 4.251 4.340 0.004 0.000 0.206 470 L C 2.102 179.034 176.870 0.104 0.000 1.087 470 L CA 0.944 55.823 54.840 0.066 0.000 0.767 470 L CB -0.338 41.729 42.059 0.013 0.000 0.917 470 L HN 0.043 nan 8.230 nan 0.000 0.441 471 V N -0.630 119.314 119.914 0.050 0.000 2.548 471 V HA -0.213 3.910 4.120 0.004 0.000 0.249 471 V C 2.152 178.265 176.094 0.031 0.000 1.055 471 V CA 1.457 63.776 62.300 0.033 0.000 1.065 471 V CB -0.635 31.194 31.823 0.009 0.000 0.681 471 V HN 0.515 nan 8.190 nan 0.000 0.462 472 N N 0.393 119.113 118.700 0.034 0.000 2.216 472 N HA -0.064 4.678 4.740 0.004 0.000 0.183 472 N C 1.551 177.080 175.510 0.031 0.000 1.017 472 N CA 1.253 54.318 53.050 0.025 0.000 0.861 472 N CB -0.045 38.455 38.487 0.021 0.000 0.986 472 N HN 0.468 nan 8.380 nan 0.000 0.428 473 A N 0.750 123.610 122.820 0.067 0.000 2.337 473 A HA 0.087 4.409 4.320 0.004 0.000 0.227 473 A C -0.010 177.559 177.584 -0.026 0.000 1.259 473 A CA 0.078 52.157 52.037 0.069 0.000 0.870 473 A CB 0.167 19.267 19.000 0.168 0.000 0.927 473 A HN 0.072 nan 8.150 nan 0.000 0.497 474 K N 0.253 120.638 120.400 -0.025 0.000 3.372 474 K HA -0.179 4.143 4.320 0.004 0.000 0.272 474 K C -0.248 176.214 176.600 -0.230 0.000 1.037 474 K CA 0.937 57.166 56.287 -0.097 0.000 0.777 474 K CB -2.048 30.389 32.500 -0.105 0.000 1.347 474 K HN 0.811 nan 8.250 nan 0.000 0.460 475 H N -1.074 117.989 119.070 -0.011 0.000 2.788 475 H HA 0.276 4.834 4.556 0.004 0.000 0.262 475 H C 0.597 175.908 175.328 -0.029 0.000 0.968 475 H CA 0.315 56.354 56.048 -0.016 0.000 1.218 475 H CB 0.942 30.696 29.762 -0.014 0.000 1.443 475 H HN 0.182 nan 8.280 nan 0.000 0.478 476 I N 2.715 123.327 120.570 0.071 0.000 2.478 476 I HA 0.247 4.420 4.170 0.004 0.000 0.287 476 I C -2.377 173.717 176.117 -0.038 0.000 1.042 476 I CA -2.024 59.270 61.300 -0.009 0.000 1.067 476 I CB 2.675 40.667 38.000 -0.014 0.000 1.233 476 I HN -0.137 nan 8.210 nan 0.000 0.431 477 P HA 0.161 nan 4.420 nan 0.000 0.274 477 P C 0.468 177.729 177.300 -0.065 0.000 1.260 477 P CA -0.301 62.769 63.100 -0.050 0.000 0.793 477 P CB 0.759 32.438 31.700 -0.034 0.000 1.048 478 A N 0.338 123.175 122.820 0.029 0.000 1.929 478 A HA -0.186 4.136 4.320 0.004 0.000 0.216 478 A C 2.060 179.668 177.584 0.040 0.000 1.176 478 A CA 1.671 53.728 52.037 0.033 0.000 0.628 478 A CB -1.857 17.182 19.000 0.064 0.000 0.816 478 A HN 0.751 nan 8.150 nan 0.000 0.444 479 Y N -1.012 119.285 120.300 -0.005 0.000 2.509 479 Y HA 0.168 4.721 4.550 0.004 0.000 0.293 479 Y C 1.686 177.584 175.900 -0.002 0.000 1.133 479 Y CA 1.147 59.244 58.100 -0.005 0.000 1.283 479 Y CB -0.113 38.344 38.460 -0.003 0.000 1.001 479 Y HN 0.076 nan 8.280 nan 0.000 0.555 480 K N 0.836 120.875 120.400 -0.601 0.000 2.432 480 K HA 0.055 4.377 4.320 0.004 0.000 0.196 480 K C 1.607 178.099 176.600 -0.180 0.000 1.038 480 K CA 0.496 56.514 56.287 -0.449 0.000 0.986 480 K CB -0.094 32.129 32.500 -0.462 0.000 0.782 480 K HN 0.468 nan 8.250 nan 0.000 0.485 481 L N 0.754 121.907 121.223 -0.116 0.000 2.191 481 L HA -0.184 4.158 4.340 0.004 0.000 0.212 481 L C 2.274 179.125 176.870 -0.031 0.000 1.103 481 L CA 1.182 55.987 54.840 -0.058 0.000 0.769 481 L CB -0.249 41.785 42.059 -0.042 0.000 0.908 481 L HN 0.242 nan 8.230 nan 0.000 0.438 482 E N -0.234 119.952 120.200 -0.024 0.000 2.047 482 E HA -0.187 4.166 4.350 0.004 0.000 0.191 482 E C 2.029 178.635 176.600 0.010 0.000 0.987 482 E CA 1.937 58.335 56.400 -0.002 0.000 0.799 482 E CB 0.077 29.781 29.700 0.006 0.000 0.752 482 E HN 0.547 nan 8.360 nan 0.000 0.449 483 T N -1.427 113.124 114.554 -0.005 0.000 3.100 483 T HA 0.054 4.406 4.350 0.004 0.000 0.253 483 T C 1.593 176.296 174.700 0.005 0.000 1.118 483 T CA 0.034 62.138 62.100 0.007 0.000 1.058 483 T CB 0.175 69.045 68.868 0.003 0.000 0.953 483 T HN -0.086 nan 8.240 nan 0.000 0.515 484 L N 0.472 121.689 121.223 -0.009 0.000 2.253 484 L HA 0.413 4.756 4.340 0.004 0.000 0.205 484 L C 0.978 177.857 176.870 0.015 0.000 1.078 484 L CA 0.462 55.299 54.840 -0.004 0.000 0.805 484 L CB -0.322 41.723 42.059 -0.023 0.000 0.963 484 L HN 0.291 nan 8.230 nan 0.000 0.459 485 I N 0.193 120.775 120.570 0.020 0.000 2.638 485 I HA 0.038 4.210 4.170 0.004 0.000 0.286 485 I C 1.450 177.595 176.117 0.047 0.000 1.088 485 I CA 0.042 61.359 61.300 0.029 0.000 1.397 485 I CB 0.800 38.814 38.000 0.024 0.000 1.414 485 I HN 0.196 nan 8.210 nan 0.000 0.566 486 E N 2.633 122.854 120.200 0.035 0.000 2.028 486 E HA -0.043 4.309 4.350 0.004 0.000 0.190 486 E C 0.253 176.859 176.600 0.009 0.000 0.984 486 E CA 0.930 57.346 56.400 0.027 0.000 0.800 486 E CB -0.303 29.404 29.700 0.012 0.000 0.758 486 E HN 0.635 nan 8.360 nan 0.000 0.448 487 T N 0.719 115.266 114.554 -0.011 0.000 2.928 487 T HA 0.192 4.544 4.350 0.004 0.000 0.284 487 T C 0.374 175.087 174.700 0.022 0.000 1.008 487 T CA -0.662 61.388 62.100 -0.084 0.000 1.057 487 T CB 0.937 69.770 68.868 -0.059 0.000 1.018 487 T HN 0.151 nan 8.240 nan 0.000 0.493 488 H N 0.659 119.765 119.070 0.059 0.000 2.395 488 H HA 0.036 4.594 4.556 0.004 0.000 0.299 488 H C 2.009 177.332 175.328 -0.008 0.000 1.070 488 H CA 0.919 56.987 56.048 0.034 0.000 1.356 488 H CB -0.035 29.790 29.762 0.104 0.000 1.401 488 H HN 0.710 nan 8.280 nan 0.000 0.524 489 E N 1.216 121.526 120.200 0.183 0.000 2.153 489 E HA -0.147 4.206 4.350 0.004 0.000 0.194 489 E C 2.280 178.965 176.600 0.141 0.000 0.988 489 E CA 0.302 56.831 56.400 0.214 0.000 0.811 489 E CB 0.145 30.023 29.700 0.296 0.000 0.746 489 E HN 0.273 nan 8.360 nan 0.000 0.466 490 R N -0.449 120.103 120.500 0.086 0.000 2.115 490 R HA -0.065 4.278 4.340 0.004 0.000 0.226 490 R C 2.240 178.545 176.300 0.008 0.000 1.100 490 R CA 1.036 57.167 56.100 0.051 0.000 0.980 490 R CB -0.213 30.107 30.300 0.033 0.000 0.875 490 R HN 0.172 nan 8.270 nan 0.000 0.445 491 G N -0.227 108.575 108.800 0.003 0.000 2.408 491 G HA2 -0.158 3.804 3.960 0.004 0.000 0.217 491 G HA3 -0.158 3.804 3.960 0.004 0.000 0.217 491 G C 1.327 176.175 174.900 -0.087 0.000 1.150 491 G CA 0.494 45.577 45.100 -0.029 0.000 0.776 491 G HN 0.178 nan 8.290 nan 0.000 0.542 492 V N 0.769 120.602 119.914 -0.136 0.000 2.453 492 V HA -0.134 3.988 4.120 0.004 0.000 0.247 492 V C 3.000 178.933 176.094 -0.268 0.000 1.048 492 V CA 2.041 64.210 62.300 -0.218 0.000 1.049 492 V CB -0.021 31.616 31.823 -0.310 0.000 0.672 492 V HN 0.490 nan 8.190 nan 0.000 0.457 493 S N -0.142 115.427 115.700 -0.217 0.000 2.368 493 S HA -0.117 4.355 4.470 0.004 0.000 0.224 493 S C 1.904 176.391 174.600 -0.188 0.000 1.029 493 S CA 1.596 59.627 58.200 -0.282 0.000 0.988 493 S CB -0.287 62.890 63.200 -0.039 0.000 0.838 493 S HN 0.524 nan 8.310 nan 0.000 0.462 494 I N 0.811 121.315 120.570 -0.110 0.000 2.500 494 I HA 0.001 4.173 4.170 0.004 0.000 0.252 494 I C 2.726 178.792 176.117 -0.084 0.000 1.142 494 I CA 0.850 62.104 61.300 -0.077 0.000 1.451 494 I CB -0.232 37.741 38.000 -0.046 0.000 1.093 494 I HN 0.270 nan 8.210 nan 0.000 0.430 495 R N 1.062 121.502 120.500 -0.099 0.000 2.115 495 R HA -0.100 4.242 4.340 0.004 0.000 0.230 495 R C 2.362 178.601 176.300 -0.102 0.000 1.111 495 R CA 1.186 57.234 56.100 -0.086 0.000 0.976 495 R CB -0.014 30.237 30.300 -0.081 0.000 0.870 495 R HN 0.212 nan 8.270 nan 0.000 0.445 496 R N -0.172 120.233 120.500 -0.158 0.000 2.092 496 R HA -0.101 4.241 4.340 0.004 0.000 0.231 496 R C 2.395 178.624 176.300 -0.119 0.000 1.119 496 R CA 1.779 57.778 56.100 -0.168 0.000 0.970 496 R CB -0.100 30.023 30.300 -0.295 0.000 0.864 496 R HN 0.371 nan 8.270 nan 0.000 0.440 497 Q N 0.288 120.023 119.800 -0.109 0.000 2.079 497 Q HA -0.106 4.236 4.340 0.004 0.000 0.200 497 Q C 2.169 178.139 176.000 -0.050 0.000 0.974 497 Q CA 1.192 56.951 55.803 -0.072 0.000 0.840 497 Q CB -0.035 28.667 28.738 -0.061 0.000 0.898 497 Q HN 0.289 nan 8.270 nan 0.000 0.430 498 L N 0.131 121.326 121.223 -0.047 0.000 2.017 498 L HA -0.216 4.126 4.340 0.004 0.000 0.208 498 L C 2.326 179.179 176.870 -0.030 0.000 1.073 498 L CA 0.649 55.470 54.840 -0.031 0.000 0.745 498 L CB -0.531 41.512 42.059 -0.026 0.000 0.894 498 L HN 0.246 nan 8.230 nan 0.000 0.432 499 L N -0.736 120.464 121.223 -0.038 0.000 2.079 499 L HA -0.201 4.142 4.340 0.004 0.000 0.210 499 L C 2.555 179.407 176.870 -0.030 0.000 1.081 499 L CA 1.771 56.591 54.840 -0.033 0.000 0.752 499 L CB -0.610 41.424 42.059 -0.042 0.000 0.896 499 L HN 0.124 nan 8.230 nan 0.000 0.433 500 S N 0.006 115.684 115.700 -0.037 0.000 2.368 500 S HA -0.184 4.289 4.470 0.004 0.000 0.225 500 S C 1.623 176.210 174.600 -0.022 0.000 1.030 500 S CA 1.618 59.800 58.200 -0.031 0.000 0.999 500 S CB -0.319 62.858 63.200 -0.038 0.000 0.844 500 S HN 0.676 nan 8.310 nan 0.000 0.459 501 K N 1.009 121.396 120.400 -0.020 0.000 2.487 501 K HA 0.145 4.468 4.320 0.004 0.000 0.192 501 K C 1.093 177.687 176.600 -0.010 0.000 1.027 501 K CA 0.553 56.832 56.287 -0.014 0.000 1.054 501 K CB -0.004 32.488 32.500 -0.013 0.000 0.824 501 K HN 0.152 nan 8.250 nan 0.000 0.510 502 K N 0.792 121.186 120.400 -0.011 0.000 2.379 502 K HA 0.200 4.523 4.320 0.004 0.000 0.194 502 K C 0.282 176.878 176.600 -0.006 0.000 1.031 502 K CA -0.031 56.252 56.287 -0.008 0.000 1.037 502 K CB 0.178 32.673 32.500 -0.007 0.000 0.824 502 K HN 0.112 nan 8.250 nan 0.000 0.516 503 L N 0.379 121.597 121.223 -0.008 0.000 2.416 503 L HA 0.112 4.454 4.340 0.004 0.000 0.262 503 L C 1.748 178.616 176.870 -0.004 0.000 1.093 503 L CA -0.326 54.511 54.840 -0.006 0.000 0.801 503 L CB 1.333 43.388 42.059 -0.007 0.000 1.191 503 L HN 0.013 nan 8.230 nan 0.000 0.459 504 S N -0.621 115.078 115.700 -0.002 0.000 2.428 504 S HA -0.006 4.466 4.470 0.004 0.000 0.230 504 S C 0.665 175.265 174.600 0.000 0.000 1.014 504 S CA 0.629 58.829 58.200 -0.000 0.000 0.957 504 S CB 0.064 63.265 63.200 0.001 0.000 0.784 504 S HN 0.605 nan 8.310 nan 0.000 0.499 505 E N 1.784 121.984 120.200 0.001 0.000 2.145 505 E HA 0.354 4.707 4.350 0.004 0.000 0.262 505 E C -2.309 174.289 176.600 -0.003 0.000 0.883 505 E CA -2.360 54.041 56.400 0.001 0.000 0.748 505 E CB 2.000 31.704 29.700 0.006 0.000 1.140 505 E HN 0.194 nan 8.360 nan 0.000 0.417 506 P HA -0.045 nan 4.420 nan 0.000 0.229 506 P C 0.885 178.175 177.300 -0.017 0.000 1.160 506 P CA 0.598 63.690 63.100 -0.012 0.000 0.777 506 P CB 0.351 32.044 31.700 -0.012 0.000 0.814 507 S N -1.514 114.178 115.700 -0.013 0.000 2.572 507 S HA 0.069 4.541 4.470 0.004 0.000 0.228 507 S C 1.659 176.252 174.600 -0.013 0.000 0.963 507 S CA 0.225 58.412 58.200 -0.022 0.000 0.939 507 S CB -1.055 62.131 63.200 -0.022 0.000 0.804 507 S HN 0.151 nan 8.310 nan 0.000 0.480 508 S N 2.345 118.045 115.700 -0.001 0.000 2.399 508 S HA 0.003 4.475 4.470 0.004 0.000 0.231 508 S C 1.604 176.213 174.600 0.016 0.000 1.022 508 S CA 0.760 58.969 58.200 0.015 0.000 0.983 508 S CB -0.883 62.324 63.200 0.011 0.000 0.803 508 S HN 0.599 nan 8.310 nan 0.000 0.480 509 L N 1.052 122.270 121.223 -0.008 0.000 2.554 509 L HA 0.073 4.416 4.340 0.004 0.000 0.226 509 L C 2.851 179.709 176.870 -0.019 0.000 1.137 509 L CA 0.603 55.436 54.840 -0.011 0.000 0.863 509 L CB -0.676 41.362 42.059 -0.036 0.000 0.985 509 L HN 0.449 nan 8.230 nan 0.000 0.451 510 Q N 0.624 120.387 119.800 -0.062 0.000 2.156 510 Q HA -0.268 4.074 4.340 0.004 0.000 0.211 510 Q C 1.495 177.359 176.000 -0.227 0.000 0.995 510 Q CA 2.231 57.925 55.803 -0.182 0.000 0.877 510 Q CB -0.114 28.435 28.738 -0.315 0.000 0.920 510 Q HN 0.590 nan 8.270 nan 0.000 0.416 511 Y N -0.892 119.408 120.300 0.001 0.000 2.458 511 Y HA 0.150 4.703 4.550 0.004 0.000 0.256 511 Y C -0.025 175.852 175.900 -0.037 0.000 1.159 511 Y CA -0.926 57.166 58.100 -0.013 0.000 1.261 511 Y CB 0.846 39.298 38.460 -0.012 0.000 1.119 511 Y HN 0.133 nan 8.280 nan 0.000 0.524 512 L N 4.740 126.010 121.223 0.078 0.000 2.385 512 L HA 0.306 4.648 4.340 0.004 0.000 0.281 512 L C -2.399 174.442 176.870 -0.047 0.000 1.106 512 L CA -2.255 52.579 54.840 -0.010 0.000 0.856 512 L CB -0.021 42.031 42.059 -0.012 0.000 1.186 512 L HN -0.159 nan 8.230 nan 0.000 0.453 513 P HA 0.140 nan 4.420 nan 0.000 0.274 513 P C -0.970 176.137 177.300 -0.322 0.000 1.237 513 P CA 0.167 63.089 63.100 -0.297 0.000 0.793 513 P CB 0.712 32.117 31.700 -0.492 0.000 0.977 514 Y N -1.679 118.539 120.300 -0.136 0.000 2.472 514 Y HA 0.430 4.982 4.550 0.004 0.000 0.283 514 Y C 0.514 176.683 175.900 0.447 0.000 1.038 514 Y CA -0.689 57.522 58.100 0.186 0.000 1.126 514 Y CB -0.109 38.446 38.460 0.158 0.000 1.374 514 Y HN 0.007 nan 8.280 nan 0.000 0.576 515 R N 2.419 122.756 120.500 -0.271 0.000 2.560 515 R HA 0.197 4.539 4.340 0.004 0.000 0.270 515 R C -0.156 176.205 176.300 0.101 0.000 1.074 515 R CA 0.423 56.416 56.100 -0.179 0.000 1.140 515 R CB 0.052 30.120 30.300 -0.387 0.000 1.073 515 R HN 0.279 nan 8.270 nan 0.000 0.527 516 D N -0.129 120.321 120.400 0.084 0.000 2.811 516 D HA -0.265 4.377 4.640 0.004 0.000 0.231 516 D C -0.994 175.337 176.300 0.052 0.000 1.157 516 D CA 1.164 55.197 54.000 0.055 0.000 0.716 516 D CB -0.839 39.978 40.800 0.027 0.000 1.077 516 D HN 0.351 nan 8.370 nan 0.000 0.428 517 Y N 1.096 121.318 120.300 -0.130 0.000 2.429 517 Y HA 0.397 4.949 4.550 0.004 0.000 0.342 517 Y C 0.006 175.634 175.900 -0.455 0.000 1.004 517 Y CA -1.477 56.392 58.100 -0.383 0.000 1.075 517 Y CB 1.194 39.305 38.460 -0.582 0.000 1.214 517 Y HN -0.239 nan 8.280 nan 0.000 0.455 518 N N 4.462 122.446 118.700 -1.194 0.000 2.739 518 N HA 0.027 4.769 4.740 0.004 0.000 0.266 518 N C -0.468 174.629 175.510 -0.688 0.000 1.168 518 N CA 0.372 52.992 53.050 -0.717 0.000 1.055 518 N CB -0.545 37.635 38.487 -0.512 0.000 1.393 518 N HN 0.711 nan 8.380 nan 0.000 0.514 519 Y N 0.049 120.266 120.300 -0.138 0.000 2.578 519 Y HA -0.099 4.453 4.550 0.004 0.000 0.297 519 Y C 2.367 178.305 175.900 0.063 0.000 1.176 519 Y CA 0.340 58.467 58.100 0.045 0.000 1.315 519 Y CB 0.091 38.680 38.460 0.216 0.000 1.031 519 Y HN 0.521 nan 8.280 nan 0.000 0.524 520 S N -0.063 115.786 115.700 0.248 0.000 2.399 520 S HA -0.167 4.305 4.470 0.004 0.000 0.231 520 S C 1.507 176.125 174.600 0.030 0.000 1.022 520 S CA 1.086 59.398 58.200 0.187 0.000 0.983 520 S CB -0.597 62.717 63.200 0.189 0.000 0.803 520 S HN 0.554 nan 8.310 nan 0.000 0.480 521 L N 0.649 121.866 121.223 -0.010 0.000 2.592 521 L HA 0.265 4.607 4.340 0.004 0.000 0.227 521 L C 1.807 178.683 176.870 0.011 0.000 1.127 521 L CA -0.063 54.767 54.840 -0.017 0.000 0.884 521 L CB 0.188 42.219 42.059 -0.045 0.000 1.065 521 L HN 0.223 nan 8.230 nan 0.000 0.457 522 V N -1.725 118.218 119.914 0.047 0.000 2.627 522 V HA 0.075 4.197 4.120 0.004 0.000 0.239 522 V C 1.079 177.217 176.094 0.073 0.000 1.077 522 V CA 0.170 62.536 62.300 0.110 0.000 1.103 522 V CB -0.037 31.943 31.823 0.262 0.000 0.802 522 V HN 0.180 nan 8.190 nan 0.000 0.482 523 M N 1.617 121.236 119.600 0.030 0.000 2.327 523 M HA 0.341 4.823 4.480 0.004 0.000 0.353 523 M C 1.129 177.404 176.300 -0.041 0.000 1.539 523 M CA 0.734 56.010 55.300 -0.041 0.000 1.039 523 M CB -0.961 31.523 32.600 -0.193 0.000 1.967 523 M HN 0.481 nan 8.290 nan 0.000 0.459 524 G N 3.000 111.795 108.800 -0.009 0.000 2.298 524 G HA2 0.036 3.998 3.960 0.004 0.000 0.287 524 G HA3 0.036 3.998 3.960 0.004 0.000 0.287 524 G C 0.385 175.288 174.900 0.004 0.000 1.075 524 G CA 0.353 45.451 45.100 -0.003 0.000 0.960 524 G HN 1.330 nan 8.290 nan 0.000 0.502 525 A N -2.931 119.899 122.820 0.016 0.000 1.475 525 A HA 0.362 4.685 4.320 0.004 0.000 0.201 525 A C 1.584 179.186 177.584 0.029 0.000 1.981 525 A CA 1.483 53.531 52.037 0.018 0.000 1.612 525 A CB -0.347 18.662 19.000 0.014 0.000 1.532 525 A HN 1.046 nan 8.150 nan 0.000 0.294 526 C N -0.823 118.504 119.300 0.045 0.000 3.123 526 C HA 0.630 5.093 4.460 0.004 0.000 0.399 526 C C 0.608 175.639 174.990 0.067 0.000 1.320 526 C CA 0.299 59.351 59.018 0.057 0.000 1.949 526 C CB -0.073 27.711 27.740 0.074 0.000 2.692 526 C HN 0.749 nan 8.230 nan 0.000 0.623 527 C N 0.941 120.286 119.300 0.075 0.000 3.239 527 C HA 0.626 5.089 4.460 0.004 0.000 0.329 527 C C -1.873 173.155 174.990 0.063 0.000 1.252 527 C CA -0.267 58.797 59.018 0.077 0.000 1.323 527 C CB 1.129 28.936 27.740 0.112 0.000 1.663 527 C HN 0.525 nan 8.230 nan 0.000 0.487 528 E N 1.047 121.277 120.200 0.050 0.000 2.320 528 E HA 0.506 4.858 4.350 0.004 0.000 0.264 528 E C -0.251 176.370 176.600 0.034 0.000 0.923 528 E CA -0.513 55.910 56.400 0.038 0.000 0.796 528 E CB 0.750 30.469 29.700 0.032 0.000 1.262 528 E HN 0.705 nan 8.360 nan 0.000 0.428 529 N N -0.723 117.992 118.700 0.026 0.000 2.714 529 N HA -0.170 4.573 4.740 0.004 0.000 0.252 529 N C -0.983 174.529 175.510 0.003 0.000 1.014 529 N CA -0.113 52.946 53.050 0.014 0.000 0.735 529 N CB -1.073 37.425 38.487 0.020 0.000 0.924 529 N HN 0.056 nan 8.380 nan 0.000 0.540 530 V N 1.399 121.310 119.914 -0.006 0.000 2.555 530 V HA 0.115 4.237 4.120 0.004 0.000 0.286 530 V C 1.468 177.533 176.094 -0.048 0.000 1.044 530 V CA 0.305 62.608 62.300 0.005 0.000 1.026 530 V CB 0.884 32.727 31.823 0.033 0.000 0.981 530 V HN 0.392 nan 8.190 nan 0.000 0.480 531 I N 1.525 122.089 120.570 -0.009 0.000 4.050 531 I HA 0.775 4.947 4.170 0.004 0.000 0.327 531 I C 0.632 176.752 176.117 0.006 0.000 1.473 531 I CA 0.228 61.497 61.300 -0.052 0.000 1.124 531 I CB 0.425 38.394 38.000 -0.053 0.000 1.129 531 I HN 0.731 nan 8.210 nan 0.000 0.428 532 G N 1.626 110.511 108.800 0.142 0.000 2.334 532 G HA2 0.190 4.152 3.960 0.004 0.000 0.249 532 G HA3 0.190 4.152 3.960 0.004 0.000 0.249 532 G C -1.893 173.161 174.900 0.256 0.000 1.327 532 G CA -0.227 45.012 45.100 0.231 0.000 0.979 532 G HN 0.471 nan 8.290 nan 0.000 0.471 533 Y N -2.592 117.742 120.300 0.056 0.000 2.519 533 Y HA 0.834 5.386 4.550 0.004 0.000 0.336 533 Y C -0.658 175.207 175.900 -0.059 0.000 1.089 533 Y CA -1.778 56.268 58.100 -0.089 0.000 1.025 533 Y CB 1.800 40.017 38.460 -0.405 0.000 1.318 533 Y HN 0.737 nan 8.280 nan 0.000 0.452 534 M N 5.377 125.040 119.600 0.105 0.000 2.063 534 M HA 0.560 5.042 4.480 0.004 0.000 0.348 534 M C -2.858 173.517 176.300 0.125 0.000 1.180 534 M CA -2.922 52.417 55.300 0.064 0.000 1.059 534 M CB 0.611 33.236 32.600 0.042 0.000 1.544 534 M HN 0.506 nan 8.290 nan 0.000 0.447 535 P HA 0.319 nan 4.420 nan 0.000 0.287 535 P C -1.196 176.140 177.300 0.060 0.000 1.294 535 P CA -0.280 62.894 63.100 0.124 0.000 0.776 535 P CB 0.301 32.092 31.700 0.153 0.000 0.889 536 I N 5.028 125.623 120.570 0.043 0.000 2.336 536 I HA 0.298 4.470 4.170 0.004 0.000 0.292 536 I C -2.047 174.083 176.117 0.022 0.000 0.991 536 I CA -3.302 58.015 61.300 0.028 0.000 1.227 536 I CB 0.427 38.442 38.000 0.025 0.000 1.366 536 I HN 0.162 nan 8.210 nan 0.000 0.466 537 P HA 0.097 nan 4.420 nan 0.000 0.264 537 P C -0.491 176.816 177.300 0.012 0.000 1.183 537 P CA 0.071 63.179 63.100 0.013 0.000 0.763 537 P CB 0.604 32.309 31.700 0.008 0.000 0.807 538 V N 2.818 122.738 119.914 0.011 0.000 2.555 538 V HA 0.774 4.896 4.120 0.004 0.000 0.302 538 V C 0.664 176.764 176.094 0.010 0.000 1.038 538 V CA -0.227 62.080 62.300 0.011 0.000 0.887 538 V CB 1.897 33.727 31.823 0.011 0.000 0.991 538 V HN 0.796 nan 8.190 nan 0.000 0.434 539 G N 1.926 110.731 108.800 0.009 0.000 2.658 539 G HA2 0.674 4.636 3.960 0.004 0.000 0.292 539 G HA3 0.674 4.636 3.960 0.004 0.000 0.292 539 G C -1.755 173.152 174.900 0.012 0.000 1.320 539 G CA -0.717 44.388 45.100 0.009 0.000 0.933 539 G HN 0.654 nan 8.290 nan 0.000 0.476 540 V N -0.144 119.778 119.914 0.013 0.000 2.540 540 V HA 0.799 4.921 4.120 0.004 0.000 0.302 540 V C -0.336 175.769 176.094 0.018 0.000 1.035 540 V CA -0.462 61.849 62.300 0.019 0.000 0.873 540 V CB 1.378 33.213 31.823 0.021 0.000 0.992 540 V HN 1.383 nan 8.190 nan 0.000 0.428 541 A N 4.670 127.504 122.820 0.023 0.000 2.304 541 A HA 1.018 5.341 4.320 0.004 0.000 0.314 541 A C 0.079 177.684 177.584 0.036 0.000 1.187 541 A CA 0.238 52.289 52.037 0.024 0.000 0.810 541 A CB 1.189 20.200 19.000 0.018 0.000 1.183 541 A HN 1.949 nan 8.150 nan 0.000 0.487 542 G N 1.863 110.682 108.800 0.033 0.000 2.322 542 G HA2 0.572 4.534 3.960 0.004 0.000 0.295 542 G HA3 0.572 4.534 3.960 0.004 0.000 0.295 542 G C -3.426 171.489 174.900 0.025 0.000 1.369 542 G CA -0.615 44.509 45.100 0.040 0.000 0.821 542 G HN 0.604 nan 8.290 nan 0.000 0.536 543 P HA 0.398 nan 4.420 nan 0.000 0.271 543 P C -0.665 176.665 177.300 0.050 0.000 1.216 543 P CA -0.323 62.794 63.100 0.028 0.000 0.776 543 P CB 1.632 33.332 31.700 -0.000 0.000 0.881 544 L N 4.341 125.621 121.223 0.095 0.000 2.259 544 L HA 0.275 4.618 4.340 0.004 0.000 0.288 544 L C -0.601 176.358 176.870 0.148 0.000 1.051 544 L CA -0.340 54.574 54.840 0.124 0.000 0.824 544 L CB -0.020 42.136 42.059 0.162 0.000 1.206 544 L HN 0.362 nan 8.230 nan 0.000 0.429 545 C N 6.240 125.594 119.300 0.090 0.000 2.289 545 C HA 0.518 4.980 4.460 0.004 0.000 0.340 545 C C -0.048 175.005 174.990 0.106 0.000 1.152 545 C CA -0.647 58.413 59.018 0.069 0.000 1.650 545 C CB -0.988 26.772 27.740 0.033 0.000 2.203 545 C HN 0.670 nan 8.230 nan 0.000 0.511 546 L N 4.440 125.767 121.223 0.174 0.000 2.404 546 L HA 0.462 4.804 4.340 0.004 0.000 0.272 546 L C -0.294 176.694 176.870 0.196 0.000 0.980 546 L CA 0.561 55.521 54.840 0.200 0.000 0.836 546 L CB 0.717 42.941 42.059 0.274 0.000 1.238 546 L HN 0.675 nan 8.230 nan 0.000 0.408 547 D N 4.096 124.565 120.400 0.115 0.000 2.699 547 D HA -0.230 4.413 4.640 0.004 0.000 0.239 547 D C 0.356 176.695 176.300 0.065 0.000 1.136 547 D CA 1.257 55.311 54.000 0.090 0.000 0.668 547 D CB -0.527 40.337 40.800 0.106 0.000 1.060 547 D HN 0.979 nan 8.370 nan 0.000 0.429 548 E N -2.289 117.936 120.200 0.042 0.000 3.170 548 E HA -0.287 4.065 4.350 0.004 0.000 0.284 548 E C 0.256 176.840 176.600 -0.026 0.000 0.967 548 E CA 1.380 57.786 56.400 0.010 0.000 0.919 548 E CB -0.547 29.159 29.700 0.009 0.000 1.469 548 E HN 0.535 nan 8.360 nan 0.000 0.444 549 K N 0.165 120.540 120.400 -0.040 0.000 2.316 549 K HA 0.564 4.887 4.320 0.004 0.000 0.234 549 K C -0.304 176.124 176.600 -0.287 0.000 1.054 549 K CA -0.744 55.421 56.287 -0.203 0.000 0.879 549 K CB 1.422 33.746 32.500 -0.294 0.000 1.252 549 K HN -0.051 nan 8.250 nan 0.000 0.471 550 E N 0.915 120.801 120.200 -0.524 0.000 2.256 550 E HA 0.347 4.699 4.350 0.004 0.000 0.268 550 E C -1.477 174.765 176.600 -0.598 0.000 0.877 550 E CA -0.520 55.656 56.400 -0.374 0.000 0.757 550 E CB 1.559 31.143 29.700 -0.193 0.000 1.183 550 E HN 0.279 nan 8.360 nan 0.000 0.418 551 F N 1.808 121.760 119.950 0.002 0.000 2.499 551 F HA 0.200 4.729 4.527 0.004 0.000 0.333 551 F C 0.168 175.970 175.800 0.002 0.000 1.138 551 F CA -1.043 56.959 58.000 0.002 0.000 0.945 551 F CB 1.705 40.707 39.000 0.003 0.000 1.181 551 F HN 0.100 nan 8.300 nan 0.000 0.435 552 Q N 3.736 123.630 119.800 0.157 0.000 2.323 552 Q HA 0.300 4.642 4.340 0.004 0.000 0.257 552 Q C -0.525 175.540 176.000 0.107 0.000 1.022 552 Q CA -0.300 55.562 55.803 0.099 0.000 0.919 552 Q CB 1.719 30.490 28.738 0.056 0.000 1.220 552 Q HN 0.371 nan 8.270 nan 0.000 0.427 553 V N 6.306 126.271 119.914 0.085 0.000 2.350 553 V HA 0.292 4.414 4.120 0.004 0.000 0.276 553 V C -1.967 174.150 176.094 0.038 0.000 1.028 553 V CA -1.730 60.606 62.300 0.061 0.000 0.860 553 V CB 1.269 33.121 31.823 0.048 0.000 0.990 553 V HN 0.578 nan 8.190 nan 0.000 0.453 554 P HA 0.425 nan 4.420 nan 0.000 0.279 554 P C -0.873 176.439 177.300 0.020 0.000 1.239 554 P CA -0.442 62.672 63.100 0.024 0.000 0.789 554 P CB 1.040 32.754 31.700 0.022 0.000 0.933 555 M N 1.949 121.558 119.600 0.015 0.000 2.150 555 M HA 0.361 4.843 4.480 0.004 0.000 0.255 555 M C -0.783 175.522 176.300 0.008 0.000 0.963 555 M CA -0.500 54.806 55.300 0.009 0.000 1.033 555 M CB 2.183 34.782 32.600 -0.002 0.000 2.007 555 M HN 0.301 nan 8.290 nan 0.000 0.462 556 A N 2.434 125.262 122.820 0.014 0.000 2.343 556 A HA 0.690 5.012 4.320 0.004 0.000 0.305 556 A C -0.094 177.494 177.584 0.007 0.000 1.308 556 A CA -0.054 51.991 52.037 0.013 0.000 0.949 556 A CB 0.404 19.417 19.000 0.021 0.000 1.148 556 A HN 0.683 nan 8.150 nan 0.000 0.545 557 T N 0.300 114.855 114.554 0.001 0.000 2.864 557 T HA 0.571 4.924 4.350 0.004 0.000 0.299 557 T C 0.592 175.291 174.700 -0.002 0.000 1.166 557 T CA 0.348 62.445 62.100 -0.005 0.000 1.007 557 T CB 1.501 70.359 68.868 -0.017 0.000 1.219 557 T HN 0.891 nan 8.240 nan 0.000 0.506 558 T N -0.613 113.939 114.554 -0.004 0.000 3.200 558 T HA 0.377 4.729 4.350 0.004 0.000 0.284 558 T C 0.176 174.873 174.700 -0.004 0.000 1.009 558 T CA -0.361 61.737 62.100 -0.003 0.000 0.907 558 T CB -0.073 68.794 68.868 -0.001 0.000 1.120 558 T HN 0.576 nan 8.240 nan 0.000 0.534 559 E N 1.430 121.627 120.200 -0.006 0.000 2.109 559 E HA 0.532 4.885 4.350 0.004 0.000 0.278 559 E C 0.548 177.147 176.600 -0.001 0.000 0.954 559 E CA -0.848 55.550 56.400 -0.003 0.000 0.779 559 E CB 0.547 30.243 29.700 -0.006 0.000 1.093 559 E HN 0.437 nan 8.360 nan 0.000 0.401 560 G N 2.682 111.484 108.800 0.003 0.000 2.353 560 G HA2 0.089 4.051 3.960 0.004 0.000 0.239 560 G HA3 0.089 4.051 3.960 0.004 0.000 0.239 560 G C 0.534 175.439 174.900 0.009 0.000 1.295 560 G CA 0.085 45.188 45.100 0.005 0.000 0.884 560 G HN 0.947 nan 8.290 nan 0.000 0.537 561 C N 0.947 120.252 119.300 0.009 0.000 5.766 561 C HA -0.196 4.266 4.460 0.004 0.000 0.260 561 C C 2.312 177.310 174.990 0.015 0.000 1.803 561 C CA 0.570 59.594 59.018 0.011 0.000 1.580 561 C CB -1.921 25.827 27.740 0.013 0.000 2.585 561 C HN 0.862 nan 8.230 nan 0.000 0.541 562 L N 1.565 122.794 121.223 0.010 0.000 2.046 562 L HA 0.005 4.347 4.340 0.004 0.000 0.208 562 L C 2.158 179.023 176.870 -0.007 0.000 1.077 562 L CA 2.586 57.426 54.840 0.001 0.000 0.747 562 L CB -0.453 41.588 42.059 -0.029 0.000 0.896 562 L HN 0.349 nan 8.230 nan 0.000 0.432 563 V N -0.178 119.732 119.914 -0.006 0.000 2.591 563 V HA -0.113 4.010 4.120 0.004 0.000 0.249 563 V C 2.706 178.803 176.094 0.004 0.000 1.053 563 V CA 1.295 63.593 62.300 -0.004 0.000 1.068 563 V CB -1.022 30.800 31.823 -0.001 0.000 0.689 563 V HN 0.573 nan 8.190 nan 0.000 0.462 564 A N -0.702 122.122 122.820 0.006 0.000 1.929 564 A HA -0.158 4.165 4.320 0.004 0.000 0.216 564 A C 2.527 180.116 177.584 0.009 0.000 1.176 564 A CA 1.843 53.884 52.037 0.007 0.000 0.628 564 A CB -0.612 18.392 19.000 0.006 0.000 0.816 564 A HN 0.451 nan 8.150 nan 0.000 0.444 565 S N -0.621 115.087 115.700 0.013 0.000 2.356 565 S HA -0.149 4.324 4.470 0.004 0.000 0.223 565 S C 2.073 176.691 174.600 0.029 0.000 1.032 565 S CA 2.279 60.490 58.200 0.019 0.000 1.005 565 S CB -0.650 62.576 63.200 0.044 0.000 0.867 565 S HN 0.578 nan 8.310 nan 0.000 0.449 566 T N 1.908 116.481 114.554 0.031 0.000 2.759 566 T HA -0.112 4.240 4.350 0.004 0.000 0.269 566 T C 1.721 176.433 174.700 0.020 0.000 1.042 566 T CA 1.690 63.805 62.100 0.025 0.000 1.140 566 T CB -0.708 68.159 68.868 -0.002 0.000 0.864 566 T HN 0.610 nan 8.240 nan 0.000 0.455 567 N N 0.893 119.603 118.700 0.015 0.000 2.244 567 N HA -0.057 4.686 4.740 0.004 0.000 0.183 567 N C 1.903 177.422 175.510 0.014 0.000 1.016 567 N CA 0.922 53.981 53.050 0.015 0.000 0.866 567 N CB -0.119 38.376 38.487 0.013 0.000 0.980 567 N HN 0.308 nan 8.380 nan 0.000 0.430 568 R N -0.525 119.982 120.500 0.011 0.000 2.075 568 R HA -0.010 4.332 4.340 0.004 0.000 0.232 568 R C 2.081 178.385 176.300 0.008 0.000 1.126 568 R CA 1.464 57.568 56.100 0.007 0.000 0.963 568 R CB -0.693 29.607 30.300 -0.001 0.000 0.858 568 R HN 0.320 nan 8.270 nan 0.000 0.435 569 G N 0.135 108.942 108.800 0.012 0.000 2.432 569 G HA2 -0.263 3.699 3.960 0.004 0.000 0.219 569 G HA3 -0.263 3.699 3.960 0.004 0.000 0.219 569 G C 1.476 176.385 174.900 0.015 0.000 1.135 569 G CA 0.914 46.022 45.100 0.013 0.000 0.767 569 G HN 0.418 nan 8.290 nan 0.000 0.550 570 C N -0.337 118.974 119.300 0.019 0.000 2.446 570 C HA 0.090 4.552 4.460 0.004 0.000 0.277 570 C C 2.838 177.840 174.990 0.020 0.000 1.275 570 C CA 0.878 59.911 59.018 0.024 0.000 1.727 570 C CB -0.620 27.138 27.740 0.029 0.000 2.010 570 C HN 0.521 nan 8.230 nan 0.000 0.486 571 R N 1.665 122.174 120.500 0.015 0.000 2.081 571 R HA -0.052 4.290 4.340 0.004 0.000 0.235 571 R C 2.124 178.430 176.300 0.010 0.000 1.131 571 R CA 1.955 58.062 56.100 0.012 0.000 0.960 571 R CB -0.615 29.691 30.300 0.010 0.000 0.856 571 R HN 0.437 nan 8.270 nan 0.000 0.436 572 A N 0.294 123.119 122.820 0.009 0.000 1.933 572 A HA -0.099 4.223 4.320 0.004 0.000 0.218 572 A C 2.222 179.810 177.584 0.008 0.000 1.175 572 A CA 1.592 53.633 52.037 0.007 0.000 0.628 572 A CB -0.545 18.457 19.000 0.003 0.000 0.814 572 A HN 0.385 nan 8.150 nan 0.000 0.444 573 I N -0.561 120.015 120.570 0.010 0.000 2.439 573 I HA -0.139 4.033 4.170 0.004 0.000 0.251 573 I C 2.612 178.739 176.117 0.016 0.000 1.139 573 I CA 0.950 62.257 61.300 0.012 0.000 1.438 573 I CB -0.424 37.585 38.000 0.015 0.000 1.085 573 I HN 0.394 nan 8.210 nan 0.000 0.427 574 G N 0.914 109.724 108.800 0.016 0.000 2.394 574 G HA2 -0.124 3.839 3.960 0.004 0.000 0.214 574 G HA3 -0.124 3.839 3.960 0.004 0.000 0.214 574 G C 1.617 176.524 174.900 0.011 0.000 1.176 574 G CA 0.235 45.344 45.100 0.015 0.000 0.786 574 G HN 0.253 nan 8.290 nan 0.000 0.533 575 L N 1.084 122.313 121.223 0.010 0.000 2.465 575 L HA 0.116 4.458 4.340 0.004 0.000 0.224 575 L C 2.600 179.477 176.870 0.012 0.000 1.145 575 L CA 0.430 55.276 54.840 0.010 0.000 0.834 575 L CB -0.036 42.028 42.059 0.009 0.000 0.944 575 L HN 0.325 nan 8.230 nan 0.000 0.451 576 G N -1.291 107.516 108.800 0.013 0.000 3.141 576 G HA2 0.307 4.269 3.960 0.004 0.000 0.218 576 G HA3 0.307 4.269 3.960 0.004 0.000 0.218 576 G C 1.243 176.155 174.900 0.019 0.000 1.170 576 G CA 0.508 45.617 45.100 0.016 0.000 0.769 576 G HN 0.450 nan 8.290 nan 0.000 0.546 577 G N -1.460 107.350 108.800 0.017 0.000 2.234 577 G HA2 0.287 4.249 3.960 0.004 0.000 0.235 577 G HA3 0.287 4.249 3.960 0.004 0.000 0.235 577 G C 0.906 175.818 174.900 0.021 0.000 0.997 577 G CA 0.574 45.685 45.100 0.019 0.000 0.623 577 G HN 2.161 nan 8.290 nan 0.000 0.514 578 G N -1.150 107.664 108.800 0.023 0.000 2.462 578 G HA2 0.553 4.515 3.960 0.004 0.000 0.685 578 G HA3 0.553 4.515 3.960 0.004 0.000 0.685 578 G C -0.206 174.712 174.900 0.030 0.000 1.295 578 G CA 0.857 45.974 45.100 0.027 0.000 0.941 578 G HN 2.194 nan 8.290 nan 0.000 0.554 579 A N -0.607 122.235 122.820 0.036 0.000 2.330 579 A HA 0.989 5.311 4.320 0.004 0.000 0.329 579 A C 0.207 177.817 177.584 0.043 0.000 1.135 579 A CA 0.385 52.441 52.037 0.032 0.000 0.817 579 A CB 1.669 20.684 19.000 0.026 0.000 1.269 579 A HN 2.018 nan 8.150 nan 0.000 0.469 580 S N 0.481 116.204 115.700 0.038 0.000 2.557 580 S HA 0.719 5.191 4.470 0.004 0.000 0.291 580 S C -0.393 174.226 174.600 0.033 0.000 1.116 580 S CA -0.463 57.762 58.200 0.042 0.000 0.992 580 S CB 1.554 64.782 63.200 0.046 0.000 1.028 580 S HN 1.308 nan 8.310 nan 0.000 0.484 581 S N 2.503 118.221 115.700 0.030 0.000 2.599 581 S HA 0.830 5.302 4.470 0.004 0.000 0.294 581 S C -1.122 173.487 174.600 0.015 0.000 1.094 581 S CA -1.103 57.107 58.200 0.016 0.000 0.931 581 S CB 1.476 64.679 63.200 0.004 0.000 1.093 581 S HN 0.538 nan 8.310 nan 0.000 0.488 582 R N 0.907 121.411 120.500 0.007 0.000 2.628 582 R HA 0.502 4.844 4.340 0.004 0.000 0.288 582 R C -1.450 174.846 176.300 -0.007 0.000 0.980 582 R CA -0.772 55.330 56.100 0.003 0.000 0.891 582 R CB 1.914 32.216 30.300 0.004 0.000 1.188 582 R HN 0.627 nan 8.270 nan 0.000 0.450 583 V N 5.233 125.142 119.914 -0.009 0.000 2.389 583 V HA 0.130 4.253 4.120 0.004 0.000 0.264 583 V C 1.696 177.779 176.094 -0.017 0.000 1.049 583 V CA -0.038 62.253 62.300 -0.015 0.000 0.932 583 V CB 0.714 32.529 31.823 -0.014 0.000 1.011 583 V HN 0.633 nan 8.190 nan 0.000 0.475 584 L N 3.834 125.041 121.223 -0.027 0.000 2.270 584 L HA 0.408 4.751 4.340 0.004 0.000 0.210 584 L C 1.010 177.859 176.870 -0.035 0.000 1.104 584 L CA 1.044 55.864 54.840 -0.034 0.000 0.804 584 L CB -0.133 41.896 42.059 -0.050 0.000 0.937 584 L HN 0.762 nan 8.230 nan 0.000 0.450 585 A N -0.995 121.805 122.820 -0.033 0.000 2.599 585 A HA 0.641 4.963 4.320 0.004 0.000 0.290 585 A C -1.902 175.671 177.584 -0.019 0.000 1.101 585 A CA -0.394 51.625 52.037 -0.029 0.000 0.674 585 A CB 1.855 20.829 19.000 -0.043 0.000 1.277 585 A HN -0.036 nan 8.150 nan 0.000 0.419 586 D N -1.188 119.206 120.400 -0.010 0.000 2.804 586 D HA 0.544 5.186 4.640 0.004 0.000 0.209 586 D C -0.647 175.661 176.300 0.014 0.000 1.314 586 D CA 1.064 55.064 54.000 -0.000 0.000 0.894 586 D CB 1.596 42.396 40.800 -0.000 0.000 1.615 586 D HN 1.682 nan 8.370 nan 0.000 0.571 587 G N 2.513 111.325 108.800 0.020 0.000 1.787 587 G HA2 0.361 4.323 3.960 0.004 0.000 0.235 587 G HA3 0.361 4.323 3.960 0.004 0.000 0.235 587 G C -0.776 174.154 174.900 0.050 0.000 1.736 587 G CA -0.910 44.215 45.100 0.043 0.000 0.927 587 G HN 0.395 nan 8.290 nan 0.000 0.646 588 M N 2.536 122.176 119.600 0.067 0.000 2.245 588 M HA 0.673 5.155 4.480 0.004 0.000 0.330 588 M C 0.882 177.248 176.300 0.110 0.000 1.098 588 M CA 0.032 55.378 55.300 0.077 0.000 1.172 588 M CB 0.641 33.288 32.600 0.078 0.000 1.467 588 M HN 0.926 nan 8.290 nan 0.000 0.454 589 T N 2.109 116.727 114.554 0.107 0.000 2.930 589 T HA 0.849 5.202 4.350 0.004 0.000 0.290 589 T C -0.853 173.950 174.700 0.172 0.000 1.052 589 T CA -1.053 61.132 62.100 0.142 0.000 1.017 589 T CB 1.639 70.560 68.868 0.088 0.000 1.137 589 T HN 0.800 nan 8.240 nan 0.000 0.511 590 R N -0.386 120.262 120.500 0.247 0.000 2.621 590 R HA 0.657 4.999 4.340 0.004 0.000 0.284 590 R C -0.292 176.215 176.300 0.345 0.000 0.998 590 R CA -0.384 55.874 56.100 0.263 0.000 0.895 590 R CB 1.848 32.303 30.300 0.259 0.000 1.195 590 R HN 1.072 nan 8.270 nan 0.000 0.450 591 G N 4.857 113.847 108.800 0.316 0.000 4.782 591 G HA2 0.297 4.260 3.960 0.004 0.000 0.327 591 G HA3 0.297 4.260 3.960 0.004 0.000 0.327 591 G C -2.516 172.619 174.900 0.390 0.000 1.466 591 G CA -1.161 44.181 45.100 0.403 0.000 1.017 591 G HN 0.438 nan 8.290 nan 0.000 0.543 592 P HA 0.123 nan 4.420 nan 0.000 0.269 592 P C -0.130 177.260 177.300 0.150 0.000 1.215 592 P CA -0.065 63.184 63.100 0.249 0.000 0.780 592 P CB 2.352 34.218 31.700 0.276 0.000 0.898 593 V N 4.322 124.254 119.914 0.031 0.000 2.370 593 V HA 0.378 4.501 4.120 0.004 0.000 0.283 593 V C 0.067 176.063 176.094 -0.163 0.000 1.023 593 V CA -0.614 61.540 62.300 -0.244 0.000 0.857 593 V CB 1.250 32.866 31.823 -0.345 0.000 0.985 593 V HN 0.457 nan 8.190 nan 0.000 0.443 594 V N 5.791 125.586 119.914 -0.197 0.000 3.177 594 V HA 0.816 4.938 4.120 0.004 0.000 0.319 594 V C -0.606 175.393 176.094 -0.159 0.000 1.125 594 V CA -0.989 61.245 62.300 -0.110 0.000 1.029 594 V CB 2.278 34.081 31.823 -0.034 0.000 1.119 594 V HN 0.844 nan 8.190 nan 0.000 0.452 595 R N 2.088 122.533 120.500 -0.093 0.000 2.532 595 R HA 0.601 4.944 4.340 0.004 0.000 0.297 595 R C -1.588 174.671 176.300 -0.069 0.000 0.984 595 R CA -0.676 55.370 56.100 -0.091 0.000 0.884 595 R CB 1.906 32.169 30.300 -0.062 0.000 1.182 595 R HN 0.610 nan 8.270 nan 0.000 0.442 596 L N 3.407 124.579 121.223 -0.085 0.000 2.352 596 L HA 0.405 4.747 4.340 0.004 0.000 0.269 596 L C -1.308 175.533 176.870 -0.049 0.000 1.034 596 L CA -2.264 52.531 54.840 -0.075 0.000 0.806 596 L CB 1.319 43.312 42.059 -0.110 0.000 1.244 596 L HN 0.222 nan 8.230 nan 0.000 0.447 597 P HA -0.055 nan 4.420 nan 0.000 0.216 597 P C -0.172 177.114 177.300 -0.023 0.000 1.150 597 P CA 1.477 64.564 63.100 -0.022 0.000 0.837 597 P CB 0.368 32.060 31.700 -0.014 0.000 0.786 598 R N -2.954 117.528 120.500 -0.029 0.000 2.836 598 R HA 0.622 4.964 4.340 0.004 0.000 0.269 598 R C 0.807 177.085 176.300 -0.037 0.000 1.010 598 R CA -0.480 55.605 56.100 -0.026 0.000 0.930 598 R CB 0.845 31.135 30.300 -0.017 0.000 1.218 598 R HN -0.244 nan 8.270 nan 0.000 0.473 599 A N 0.175 122.977 122.820 -0.030 0.000 2.015 599 A HA -0.096 4.226 4.320 0.004 0.000 0.219 599 A C 1.639 179.201 177.584 -0.036 0.000 1.163 599 A CA 1.250 53.266 52.037 -0.035 0.000 0.646 599 A CB -0.587 18.398 19.000 -0.024 0.000 0.806 599 A HN 0.743 nan 8.150 nan 0.000 0.448 600 C N -0.174 119.110 119.300 -0.026 0.000 2.432 600 C HA -0.059 4.404 4.460 0.004 0.000 0.280 600 C C 2.139 177.113 174.990 -0.027 0.000 1.353 600 C CA 0.948 59.955 59.018 -0.019 0.000 1.766 600 C CB -0.957 26.779 27.740 -0.006 0.000 1.924 600 C HN 0.593 nan 8.230 nan 0.000 0.509 601 D N 0.858 121.233 120.400 -0.041 0.000 2.162 601 D HA -0.067 4.575 4.640 0.004 0.000 0.203 601 D C 2.294 178.508 176.300 -0.143 0.000 0.967 601 D CA 1.618 55.579 54.000 -0.065 0.000 0.840 601 D CB -0.446 40.322 40.800 -0.052 0.000 0.972 601 D HN 0.610 nan 8.370 nan 0.000 0.482 602 S N 1.182 116.806 115.700 -0.127 0.000 2.383 602 S HA -0.044 4.429 4.470 0.004 0.000 0.227 602 S C 2.229 176.747 174.600 -0.137 0.000 1.026 602 S CA 1.020 59.126 58.200 -0.156 0.000 0.981 602 S CB -0.237 62.891 63.200 -0.121 0.000 0.818 602 S HN 0.202 nan 8.310 nan 0.000 0.472 603 A N 1.733 124.500 122.820 -0.088 0.000 1.933 603 A HA -0.087 4.236 4.320 0.004 0.000 0.218 603 A C 2.199 179.755 177.584 -0.047 0.000 1.175 603 A CA 1.536 53.538 52.037 -0.058 0.000 0.628 603 A CB -0.795 18.185 19.000 -0.033 0.000 0.814 603 A HN 0.679 nan 8.150 nan 0.000 0.444 604 E N -0.182 119.986 120.200 -0.054 0.000 2.110 604 E HA -0.124 4.229 4.350 0.004 0.000 0.193 604 E C 1.834 178.404 176.600 -0.050 0.000 0.988 604 E CA 1.409 57.809 56.400 -0.001 0.000 0.804 604 E CB -0.055 29.671 29.700 0.043 0.000 0.745 604 E HN 0.369 nan 8.360 nan 0.000 0.458 605 V N 1.479 121.205 119.914 -0.314 0.000 2.453 605 V HA -0.196 3.927 4.120 0.004 0.000 0.247 605 V C 2.492 178.536 176.094 -0.082 0.000 1.048 605 V CA 1.610 63.617 62.300 -0.489 0.000 1.049 605 V CB -0.458 30.910 31.823 -0.759 0.000 0.672 605 V HN 0.223 nan 8.190 nan 0.000 0.457 606 K N 0.549 120.901 120.400 -0.079 0.000 2.026 606 K HA -0.187 4.135 4.320 0.004 0.000 0.208 606 K C 2.184 178.797 176.600 0.020 0.000 1.048 606 K CA 1.718 57.984 56.287 -0.036 0.000 0.929 606 K CB -0.287 32.174 32.500 -0.065 0.000 0.713 606 K HN 0.430 nan 8.250 nan 0.000 0.439 607 A N 0.105 122.953 122.820 0.046 0.000 1.969 607 A HA -0.177 4.145 4.320 0.004 0.000 0.218 607 A C 1.874 179.534 177.584 0.126 0.000 1.169 607 A CA 1.189 53.266 52.037 0.066 0.000 0.635 607 A CB -0.876 18.166 19.000 0.070 0.000 0.810 607 A HN 0.670 nan 8.150 nan 0.000 0.445 608 W N 0.450 121.763 121.300 0.022 0.000 2.381 608 W HA -0.092 4.571 4.660 0.004 0.000 0.301 608 W C 1.663 178.211 176.519 0.049 0.000 1.205 608 W CA 1.753 59.144 57.345 0.077 0.000 1.285 608 W CB -0.197 29.394 29.460 0.218 0.000 1.133 608 W HN 0.243 nan 8.180 nan 0.000 0.521 609 L N 0.197 121.580 121.223 0.266 0.000 2.275 609 L HA -0.124 4.219 4.340 0.004 0.000 0.215 609 L C 1.995 178.847 176.870 -0.030 0.000 1.119 609 L CA 1.297 56.219 54.840 0.136 0.000 0.790 609 L CB -0.563 41.593 42.059 0.162 0.000 0.919 609 L HN -0.000 nan 8.230 nan 0.000 0.443 610 E N -0.737 119.428 120.200 -0.058 0.000 2.385 610 E HA -0.030 4.323 4.350 0.004 0.000 0.194 610 E C 0.736 177.267 176.600 -0.115 0.000 1.013 610 E CA 0.311 56.643 56.400 -0.112 0.000 0.866 610 E CB 0.186 29.835 29.700 -0.084 0.000 0.832 610 E HN 0.456 nan 8.360 nan 0.000 0.500 611 T N -0.667 113.808 114.554 -0.132 0.000 2.926 611 T HA 0.033 4.385 4.350 0.004 0.000 0.307 611 T C 1.375 175.995 174.700 -0.134 0.000 1.059 611 T CA -0.061 61.948 62.100 -0.152 0.000 1.122 611 T CB 1.586 70.318 68.868 -0.227 0.000 0.972 611 T HN -0.010 nan 8.240 nan 0.000 0.545 612 S N 1.182 116.835 115.700 -0.078 0.000 2.447 612 S HA -0.127 4.346 4.470 0.004 0.000 0.233 612 S C 1.657 176.226 174.600 -0.052 0.000 1.006 612 S CA 0.535 58.734 58.200 -0.001 0.000 0.957 612 S CB -0.368 62.835 63.200 0.005 0.000 0.773 612 S HN 0.886 nan 8.310 nan 0.000 0.507 613 E N 1.759 121.864 120.200 -0.159 0.000 2.140 613 E HA 0.077 4.430 4.350 0.004 0.000 0.191 613 E C 2.193 178.558 176.600 -0.392 0.000 0.973 613 E CA 0.973 57.250 56.400 -0.205 0.000 0.829 613 E CB -1.193 28.410 29.700 -0.161 0.000 0.781 613 E HN 0.543 nan 8.360 nan 0.000 0.466 614 G N 1.003 109.369 108.800 -0.722 0.000 2.422 614 G HA2 -0.260 3.702 3.960 0.004 0.000 0.218 614 G HA3 -0.260 3.702 3.960 0.004 0.000 0.218 614 G C 1.324 175.820 174.900 -0.673 0.000 1.146 614 G CA 0.685 44.913 45.100 -1.454 0.000 0.769 614 G HN 0.266 nan 8.290 nan 0.000 0.547 615 F N 2.486 122.172 119.950 -0.440 0.000 2.234 615 F HA 0.214 4.743 4.527 0.004 0.000 0.299 615 F C 2.622 178.354 175.800 -0.114 0.000 1.087 615 F CA 0.746 58.628 58.000 -0.195 0.000 1.340 615 F CB -0.322 38.590 39.000 -0.147 0.000 1.031 615 F HN 0.214 nan 8.300 nan 0.000 0.500 616 A N -0.182 122.463 122.820 -0.291 0.000 1.898 616 A HA -0.087 4.236 4.320 0.004 0.000 0.216 616 A C 2.357 179.819 177.584 -0.203 0.000 1.181 616 A CA 1.752 53.611 52.037 -0.297 0.000 0.620 616 A CB -1.345 17.562 19.000 -0.155 0.000 0.819 616 A HN 0.236 nan 8.150 nan 0.000 0.442 617 V N 0.593 120.421 119.914 -0.142 0.000 2.287 617 V HA -0.248 3.874 4.120 0.004 0.000 0.248 617 V C 2.381 178.511 176.094 0.059 0.000 1.053 617 V CA 1.884 64.182 62.300 -0.004 0.000 1.027 617 V CB -0.541 31.303 31.823 0.037 0.000 0.646 617 V HN 0.533 nan 8.190 nan 0.000 0.447 618 I N -0.132 120.470 120.570 0.054 0.000 2.500 618 I HA -0.141 4.032 4.170 0.004 0.000 0.252 618 I C 2.349 178.517 176.117 0.085 0.000 1.142 618 I CA 1.416 62.817 61.300 0.169 0.000 1.451 618 I CB -1.031 37.154 38.000 0.308 0.000 1.093 618 I HN 0.375 nan 8.210 nan 0.000 0.430 619 K N 1.206 121.502 120.400 -0.173 0.000 2.217 619 K HA -0.181 4.142 4.320 0.004 0.000 0.202 619 K C 2.017 178.603 176.600 -0.023 0.000 1.051 619 K CA 1.047 57.206 56.287 -0.213 0.000 0.952 619 K CB 0.162 32.297 32.500 -0.607 0.000 0.736 619 K HN 0.256 nan 8.250 nan 0.000 0.453 620 E N -0.153 120.036 120.200 -0.018 0.000 2.046 620 E HA -0.127 4.225 4.350 0.004 0.000 0.190 620 E C 1.790 178.433 176.600 0.071 0.000 0.982 620 E CA 0.831 57.245 56.400 0.024 0.000 0.800 620 E CB -0.068 29.642 29.700 0.017 0.000 0.756 620 E HN 0.403 nan 8.360 nan 0.000 0.449 621 A N 0.690 123.571 122.820 0.103 0.000 1.902 621 A HA -0.191 4.131 4.320 0.004 0.000 0.217 621 A C 1.999 179.646 177.584 0.105 0.000 1.181 621 A CA 1.314 53.415 52.037 0.106 0.000 0.623 621 A CB -0.888 18.195 19.000 0.138 0.000 0.818 621 A HN 0.492 nan 8.150 nan 0.000 0.443 622 F N 1.008 120.962 119.950 0.007 0.000 2.113 622 F HA -0.161 4.368 4.527 0.004 0.000 0.297 622 F C 1.643 177.443 175.800 -0.001 0.000 1.103 622 F CA 2.107 60.103 58.000 -0.007 0.000 1.248 622 F CB -0.120 38.898 39.000 0.031 0.000 0.999 622 F HN 0.237 nan 8.300 nan 0.000 0.475 623 D N -0.429 120.137 120.400 0.278 0.000 2.264 623 D HA -0.132 4.510 4.640 0.004 0.000 0.208 623 D C 2.411 178.729 176.300 0.029 0.000 0.966 623 D CA 1.313 55.413 54.000 0.168 0.000 0.864 623 D CB -0.417 40.467 40.800 0.139 0.000 0.933 623 D HN 0.359 nan 8.370 nan 0.000 0.499 624 S N -0.614 115.089 115.700 0.006 0.000 2.515 624 S HA -0.105 4.367 4.470 0.004 0.000 0.231 624 S C 1.851 176.415 174.600 -0.059 0.000 0.987 624 S CA 1.258 59.445 58.200 -0.022 0.000 0.936 624 S CB -0.578 62.618 63.200 -0.007 0.000 0.766 624 S HN 0.324 nan 8.310 nan 0.000 0.528 625 T N -2.023 112.467 114.554 -0.107 0.000 3.081 625 T HA 0.331 4.683 4.350 0.004 0.000 0.255 625 T C 0.581 175.211 174.700 -0.116 0.000 1.113 625 T CA 0.331 62.352 62.100 -0.131 0.000 1.082 625 T CB -0.055 68.689 68.868 -0.207 0.000 0.939 625 T HN 0.359 nan 8.240 nan 0.000 0.506 626 S N 0.323 115.960 115.700 -0.106 0.000 2.552 626 S HA 0.361 4.833 4.470 0.004 0.000 0.272 626 S C 0.549 175.084 174.600 -0.107 0.000 1.150 626 S CA -0.881 57.267 58.200 -0.086 0.000 0.849 626 S CB 1.496 64.678 63.200 -0.030 0.000 1.113 626 S HN 0.448 nan 8.310 nan 0.000 0.458 627 R N 1.565 121.919 120.500 -0.242 0.000 2.280 627 R HA 0.095 4.438 4.340 0.004 0.000 0.207 627 R C 0.553 176.628 176.300 -0.376 0.000 1.043 627 R CA 1.412 57.299 56.100 -0.356 0.000 1.006 627 R CB -0.477 29.512 30.300 -0.518 0.000 0.885 627 R HN 0.594 nan 8.270 nan 0.000 0.467 628 F N 1.187 121.151 119.950 0.024 0.000 2.714 628 F HA 0.363 4.893 4.527 0.004 0.000 0.294 628 F C 1.171 177.020 175.800 0.082 0.000 1.120 628 F CA -0.416 57.610 58.000 0.044 0.000 1.398 628 F CB 0.361 39.382 39.000 0.035 0.000 1.120 628 F HN 0.014 nan 8.300 nan 0.000 0.589 629 A N 2.022 124.979 122.820 0.228 0.000 2.473 629 A HA 0.258 4.580 4.320 0.004 0.000 0.282 629 A C 0.317 178.088 177.584 0.311 0.000 1.163 629 A CA 0.090 52.300 52.037 0.290 0.000 0.827 629 A CB -0.420 18.648 19.000 0.112 0.000 1.098 629 A HN 0.405 nan 8.150 nan 0.000 0.515 630 R N 3.523 124.209 120.500 0.309 0.000 2.407 630 R HA 0.415 4.758 4.340 0.004 0.000 0.298 630 R C -1.124 175.253 176.300 0.127 0.000 1.166 630 R CA -0.676 55.543 56.100 0.197 0.000 1.006 630 R CB 0.500 30.885 30.300 0.141 0.000 1.145 630 R HN 0.636 nan 8.270 nan 0.000 0.538 631 L N 3.481 124.718 121.223 0.022 0.000 2.455 631 L HA 0.153 4.495 4.340 0.004 0.000 0.272 631 L C -0.309 176.600 176.870 0.066 0.000 1.174 631 L CA 0.871 55.599 54.840 -0.186 0.000 0.869 631 L CB 0.939 42.755 42.059 -0.405 0.000 1.130 631 L HN 0.669 nan 8.230 nan 0.000 0.474 632 Q N 3.041 122.888 119.800 0.078 0.000 2.166 632 Q HA 0.358 4.701 4.340 0.004 0.000 0.226 632 Q C -0.441 175.627 176.000 0.113 0.000 0.989 632 Q CA -1.079 54.796 55.803 0.119 0.000 0.966 632 Q CB 0.727 29.490 28.738 0.042 0.000 1.173 632 Q HN 0.426 nan 8.270 nan 0.000 0.509 633 K N 0.841 121.210 120.400 -0.052 0.000 2.504 633 K HA -0.066 4.256 4.320 0.004 0.000 0.278 633 K C -0.855 175.605 176.600 -0.233 0.000 1.025 633 K CA 0.055 56.157 56.287 -0.309 0.000 1.093 633 K CB 0.040 32.409 32.500 -0.219 0.000 0.873 633 K HN 0.198 nan 8.250 nan 0.000 0.483 634 L N 3.993 124.995 121.223 -0.369 0.000 2.361 634 L HA 0.087 4.430 4.340 0.004 0.000 0.278 634 L C -0.193 176.609 176.870 -0.114 0.000 1.113 634 L CA 0.193 54.908 54.840 -0.209 0.000 0.849 634 L CB 0.067 41.993 42.059 -0.221 0.000 1.155 634 L HN 0.498 nan 8.230 nan 0.000 0.452 635 H N 2.214 121.213 119.070 -0.119 0.000 2.552 635 H HA 0.584 5.142 4.556 0.004 0.000 0.311 635 H C -0.341 175.016 175.328 0.050 0.000 1.071 635 H CA -0.247 55.780 56.048 -0.035 0.000 1.307 635 H CB 0.771 30.525 29.762 -0.013 0.000 1.416 635 H HN 0.714 nan 8.280 nan 0.000 0.464 636 T N 1.491 115.824 114.554 -0.367 0.000 2.906 636 T HA 0.579 4.931 4.350 0.004 0.000 0.295 636 T C -0.702 173.825 174.700 -0.289 0.000 1.061 636 T CA -1.043 60.920 62.100 -0.228 0.000 1.000 636 T CB 1.587 70.354 68.868 -0.167 0.000 1.103 636 T HN 0.520 nan 8.240 nan 0.000 0.486 637 S N 1.538 117.103 115.700 -0.225 0.000 2.572 637 S HA 0.626 5.099 4.470 0.004 0.000 0.274 637 S C -1.202 173.346 174.600 -0.085 0.000 1.150 637 S CA -0.874 57.214 58.200 -0.186 0.000 0.944 637 S CB 0.694 63.748 63.200 -0.244 0.000 1.071 637 S HN 0.784 nan 8.310 nan 0.000 0.479 638 I N 3.537 124.077 120.570 -0.049 0.000 2.437 638 I HA 0.675 4.847 4.170 0.004 0.000 0.298 638 I C 0.159 176.296 176.117 0.032 0.000 0.984 638 I CA -0.468 60.826 61.300 -0.010 0.000 1.214 638 I CB 1.788 39.764 38.000 -0.041 0.000 1.365 638 I HN 0.854 nan 8.210 nan 0.000 0.469 639 A N 5.149 128.021 122.820 0.086 0.000 2.646 639 A HA 0.679 5.001 4.320 0.004 0.000 0.312 639 A C 0.334 177.945 177.584 0.044 0.000 1.245 639 A CA 0.129 52.213 52.037 0.079 0.000 0.755 639 A CB 0.272 19.363 19.000 0.152 0.000 1.132 639 A HN 1.071 nan 8.150 nan 0.000 0.458 640 G N 2.876 111.683 108.800 0.012 0.000 2.561 640 G HA2 -0.366 3.596 3.960 0.004 0.000 0.289 640 G HA3 -0.366 3.596 3.960 0.004 0.000 0.289 640 G C 1.043 175.929 174.900 -0.023 0.000 1.169 640 G CA 0.734 45.832 45.100 -0.003 0.000 0.980 640 G HN 1.561 nan 8.290 nan 0.000 0.550 641 R N 1.265 121.747 120.500 -0.031 0.000 2.310 641 R HA 0.151 4.493 4.340 0.004 0.000 0.202 641 R C 0.234 176.481 176.300 -0.088 0.000 0.933 641 R CA 0.485 56.553 56.100 -0.054 0.000 1.054 641 R CB -0.305 29.968 30.300 -0.044 0.000 0.985 641 R HN 0.392 nan 8.270 nan 0.000 0.489 642 N N 1.703 120.347 118.700 -0.093 0.000 2.518 642 N HA 0.146 4.888 4.740 0.004 0.000 0.266 642 N C -1.037 174.334 175.510 -0.231 0.000 1.196 642 N CA -0.225 52.700 53.050 -0.208 0.000 0.947 642 N CB 1.216 39.578 38.487 -0.207 0.000 1.098 642 N HN 0.133 nan 8.380 nan 0.000 0.450 643 L N 2.519 123.524 121.223 -0.363 0.000 2.406 643 L HA 0.421 4.763 4.340 0.004 0.000 0.272 643 L C -1.783 174.828 176.870 -0.432 0.000 0.980 643 L CA -0.653 54.015 54.840 -0.285 0.000 0.831 643 L CB 0.765 42.708 42.059 -0.194 0.000 1.253 643 L HN 0.397 nan 8.230 nan 0.000 0.406 644 Y N 5.670 125.808 120.300 -0.270 0.000 2.326 644 Y HA 0.619 5.172 4.550 0.005 0.000 0.337 644 Y C -0.059 175.695 175.900 -0.244 0.000 1.023 644 Y CA -0.412 57.483 58.100 -0.342 0.000 1.143 644 Y CB 1.296 39.250 38.460 -0.843 0.000 1.183 644 Y HN 0.400 nan 8.280 nan 0.000 0.485 645 I N 4.195 124.803 120.570 0.063 0.000 2.411 645 I HA 0.358 4.530 4.170 0.004 0.000 0.284 645 I C -0.265 175.879 176.117 0.046 0.000 1.012 645 I CA -0.699 60.578 61.300 -0.039 0.000 1.119 645 I CB 1.484 39.392 38.000 -0.153 0.000 1.261 645 I HN 0.475 nan 8.210 nan 0.000 0.448 646 R N 6.620 127.176 120.500 0.094 0.000 2.391 646 R HA 0.398 4.740 4.340 0.004 0.000 0.310 646 R C -1.114 175.170 176.300 -0.026 0.000 1.174 646 R CA -0.558 55.636 56.100 0.156 0.000 1.118 646 R CB 0.274 30.697 30.300 0.206 0.000 1.134 646 R HN 0.337 nan 8.270 nan 0.000 0.524 647 F N 2.330 122.368 119.950 0.147 0.000 2.495 647 F HA 0.129 4.659 4.527 0.004 0.000 0.365 647 F C 0.754 176.583 175.800 0.049 0.000 1.090 647 F CA 0.355 58.396 58.000 0.068 0.000 1.235 647 F CB 0.966 40.051 39.000 0.141 0.000 1.119 647 F HN 0.365 nan 8.300 nan 0.000 0.562 648 Q N 2.708 122.583 119.800 0.125 0.000 2.323 648 Q HA 0.598 4.940 4.340 0.004 0.000 0.271 648 Q C -1.221 174.814 176.000 0.059 0.000 1.048 648 Q CA -0.559 55.301 55.803 0.095 0.000 0.792 648 Q CB 2.037 30.802 28.738 0.046 0.000 1.280 648 Q HN 0.716 nan 8.270 nan 0.000 0.441 649 S N 2.811 118.591 115.700 0.133 0.000 2.547 649 S HA 0.534 5.006 4.470 0.004 0.000 0.270 649 S C -1.201 173.495 174.600 0.160 0.000 1.150 649 S CA -0.774 57.523 58.200 0.162 0.000 0.850 649 S CB 1.299 64.690 63.200 0.318 0.000 1.118 649 S HN 0.744 nan 8.310 nan 0.000 0.461 650 R N 1.056 121.639 120.500 0.138 0.000 2.827 650 R HA 0.384 4.726 4.340 0.004 0.000 0.269 650 R C 0.381 176.756 176.300 0.125 0.000 1.048 650 R CA 0.580 56.741 56.100 0.102 0.000 1.173 650 R CB 0.377 30.732 30.300 0.092 0.000 1.070 650 R HN 0.781 nan 8.270 nan 0.000 0.498 651 S N -0.781 114.936 115.700 0.028 0.000 2.949 651 S HA 0.261 4.733 4.470 0.004 0.000 0.246 651 S C 0.659 175.037 174.600 -0.370 0.000 0.899 651 S CA -0.248 57.936 58.200 -0.027 0.000 1.091 651 S CB 0.596 63.797 63.200 0.003 0.000 1.199 651 S HN 1.098 nan 8.310 nan 0.000 0.507 652 G N 2.994 111.466 108.800 -0.546 0.000 2.583 652 G HA2 -0.323 3.639 3.960 0.004 0.000 0.292 652 G HA3 -0.323 3.639 3.960 0.004 0.000 0.292 652 G C 0.119 174.748 174.900 -0.450 0.000 1.203 652 G CA 0.765 45.325 45.100 -0.900 0.000 0.987 652 G HN 0.482 nan 8.290 nan 0.000 0.554 653 D N 1.839 121.984 120.400 -0.425 0.000 2.349 653 D HA 0.397 5.039 4.640 0.004 0.000 0.214 653 D C 1.445 177.634 176.300 -0.184 0.000 1.063 653 D CA 0.771 54.636 54.000 -0.225 0.000 0.847 653 D CB 0.161 40.865 40.800 -0.160 0.000 0.933 653 D HN 0.768 nan 8.370 nan 0.000 0.513 654 A N 1.249 123.938 122.820 -0.219 0.000 2.386 654 A HA 0.098 4.420 4.320 0.004 0.000 0.248 654 A C 1.398 178.923 177.584 -0.100 0.000 1.082 654 A CA -0.279 51.679 52.037 -0.131 0.000 0.789 654 A CB 0.739 19.677 19.000 -0.104 0.000 1.025 654 A HN 0.021 nan 8.150 nan 0.000 0.490 655 M N 1.340 120.898 119.600 -0.069 0.000 2.159 655 M HA -0.049 4.434 4.480 0.004 0.000 0.263 655 M C 1.339 177.629 176.300 -0.017 0.000 1.063 655 M CA 2.620 57.891 55.300 -0.048 0.000 1.110 655 M CB -0.578 31.995 32.600 -0.045 0.000 1.374 655 M HN 1.553 nan 8.290 nan 0.000 0.411 656 G N -1.299 107.496 108.800 -0.008 0.000 2.231 656 G HA2 -0.215 3.748 3.960 0.004 0.000 0.206 656 G HA3 -0.215 3.748 3.960 0.004 0.000 0.206 656 G C 0.849 175.774 174.900 0.042 0.000 0.996 656 G CA 0.405 45.519 45.100 0.022 0.000 0.645 656 G HN 0.332 nan 8.290 nan 0.000 0.498 657 M N 0.927 120.548 119.600 0.035 0.000 2.080 657 M HA -0.057 4.426 4.480 0.004 0.000 0.260 657 M C 2.334 178.655 176.300 0.034 0.000 1.068 657 M CA 1.964 57.290 55.300 0.044 0.000 1.109 657 M CB -1.121 31.503 32.600 0.040 0.000 1.342 657 M HN 0.342 nan 8.290 nan 0.000 0.405 658 N N 0.004 118.716 118.700 0.020 0.000 2.120 658 N HA -0.143 4.599 4.740 0.004 0.000 0.188 658 N C 1.683 177.189 175.510 -0.006 0.000 1.024 658 N CA 1.166 54.221 53.050 0.007 0.000 0.852 658 N CB -0.510 37.981 38.487 0.006 0.000 1.003 658 N HN 0.369 nan 8.380 nan 0.000 0.424 659 M N 0.262 119.865 119.600 0.006 0.000 2.175 659 M HA -0.043 4.440 4.480 0.004 0.000 0.264 659 M C 1.313 177.577 176.300 -0.060 0.000 1.063 659 M CA 1.167 56.460 55.300 -0.011 0.000 1.119 659 M CB 0.020 32.650 32.600 0.049 0.000 1.377 659 M HN -0.011 nan 8.290 nan 0.000 0.415 660 I N -0.335 120.249 120.570 0.023 0.000 2.353 660 I HA -0.175 3.997 4.170 0.004 0.000 0.248 660 I C 2.316 178.438 176.117 0.008 0.000 1.119 660 I CA 0.997 62.354 61.300 0.095 0.000 1.417 660 I CB -1.329 36.791 38.000 0.200 0.000 1.078 660 I HN 0.263 nan 8.210 nan 0.000 0.421 661 S N 0.494 116.192 115.700 -0.003 0.000 2.383 661 S HA -0.159 4.313 4.470 0.004 0.000 0.227 661 S C 2.029 176.574 174.600 -0.091 0.000 1.026 661 S CA 1.172 59.359 58.200 -0.020 0.000 0.981 661 S CB -0.029 63.173 63.200 0.004 0.000 0.818 661 S HN 0.355 nan 8.310 nan 0.000 0.472 662 K N 0.588 120.912 120.400 -0.126 0.000 2.062 662 K HA -0.026 4.296 4.320 0.004 0.000 0.205 662 K C 2.234 178.665 176.600 -0.282 0.000 1.051 662 K CA 1.048 57.238 56.287 -0.162 0.000 0.941 662 K CB -0.444 31.974 32.500 -0.136 0.000 0.719 662 K HN 0.376 nan 8.250 nan 0.000 0.440 663 G N -0.432 108.066 108.800 -0.503 0.000 2.448 663 G HA2 -0.191 3.771 3.960 0.004 0.000 0.219 663 G HA3 -0.191 3.771 3.960 0.004 0.000 0.219 663 G C 1.349 175.900 174.900 -0.582 0.000 1.127 663 G CA 1.176 45.680 45.100 -0.994 0.000 0.766 663 G HN 0.274 nan 8.290 nan 0.000 0.552 664 T N 0.092 114.434 114.554 -0.352 0.000 2.942 664 T HA -0.005 4.347 4.350 0.004 0.000 0.265 664 T C 2.086 176.633 174.700 -0.254 0.000 1.062 664 T CA 1.273 63.122 62.100 -0.419 0.000 1.139 664 T CB 0.033 68.741 68.868 -0.267 0.000 0.883 664 T HN 0.601 nan 8.240 nan 0.000 0.468 665 E N 1.194 121.298 120.200 -0.160 0.000 2.031 665 E HA -0.194 4.158 4.350 0.004 0.000 0.193 665 E C 2.143 178.705 176.600 -0.064 0.000 0.994 665 E CA 1.304 57.651 56.400 -0.088 0.000 0.800 665 E CB -0.026 29.628 29.700 -0.078 0.000 0.752 665 E HN 0.237 nan 8.360 nan 0.000 0.447 666 K N -0.122 120.228 120.400 -0.083 0.000 2.155 666 K HA -0.006 4.317 4.320 0.004 0.000 0.203 666 K C 1.859 178.476 176.600 0.027 0.000 1.052 666 K CA 1.041 57.308 56.287 -0.033 0.000 0.948 666 K CB -0.111 32.356 32.500 -0.055 0.000 0.728 666 K HN 0.242 nan 8.250 nan 0.000 0.448 667 A N 0.435 123.265 122.820 0.016 0.000 1.930 667 A HA -0.081 4.241 4.320 0.004 0.000 0.217 667 A C 1.961 179.660 177.584 0.193 0.000 1.175 667 A CA 1.162 53.277 52.037 0.129 0.000 0.627 667 A CB -0.498 18.564 19.000 0.102 0.000 0.815 667 A HN 0.261 nan 8.150 nan 0.000 0.443 668 L N -1.004 120.294 121.223 0.125 0.000 2.240 668 L HA -0.051 4.291 4.340 0.004 0.000 0.211 668 L C 2.701 179.677 176.870 0.176 0.000 1.106 668 L CA 1.120 56.074 54.840 0.191 0.000 0.793 668 L CB -0.259 41.886 42.059 0.143 0.000 0.927 668 L HN 0.417 nan 8.230 nan 0.000 0.446 669 S N -0.185 115.584 115.700 0.114 0.000 2.428 669 S HA -0.149 4.323 4.470 0.004 0.000 0.230 669 S C 1.971 176.666 174.600 0.158 0.000 1.014 669 S CA 1.161 59.419 58.200 0.096 0.000 0.957 669 S CB 0.085 63.306 63.200 0.036 0.000 0.784 669 S HN 0.199 nan 8.310 nan 0.000 0.499 670 K N 1.138 121.653 120.400 0.193 0.000 2.098 670 K HA 0.182 4.504 4.320 0.004 0.000 0.203 670 K C 1.816 178.623 176.600 0.345 0.000 1.051 670 K CA 0.736 57.176 56.287 0.255 0.000 0.957 670 K CB -0.758 31.900 32.500 0.264 0.000 0.738 670 K HN 0.306 nan 8.250 nan 0.000 0.447 671 L N 0.859 122.280 121.223 0.330 0.000 2.127 671 L HA -0.156 4.187 4.340 0.004 0.000 0.211 671 L C 2.180 179.222 176.870 0.286 0.000 1.089 671 L CA 1.887 56.916 54.840 0.314 0.000 0.757 671 L CB -0.648 41.598 42.059 0.311 0.000 0.899 671 L HN 0.450 nan 8.230 nan 0.000 0.434 672 H N -0.413 118.754 119.070 0.161 0.000 2.462 672 H HA -0.085 4.474 4.556 0.004 0.000 0.292 672 H C 1.829 177.178 175.328 0.035 0.000 1.049 672 H CA 1.498 57.608 56.048 0.103 0.000 1.334 672 H CB 0.442 30.246 29.762 0.070 0.000 1.404 672 H HN 0.541 nan 8.280 nan 0.000 0.544 673 E N -0.374 119.896 120.200 0.118 0.000 2.153 673 E HA -0.184 4.168 4.350 0.004 0.000 0.194 673 E C 1.435 177.851 176.600 -0.307 0.000 0.988 673 E CA 1.004 57.360 56.400 -0.074 0.000 0.811 673 E CB 0.006 29.652 29.700 -0.089 0.000 0.746 673 E HN 0.550 nan 8.360 nan 0.000 0.466 674 Y N -1.291 118.830 120.300 -0.298 0.000 2.490 674 Y HA 0.079 4.631 4.550 0.004 0.000 0.285 674 Y C 0.334 175.578 175.900 -1.093 0.000 1.117 674 Y CA 0.412 58.083 58.100 -0.714 0.000 1.262 674 Y CB 0.580 38.412 38.460 -1.046 0.000 1.043 674 Y HN -0.103 nan 8.280 nan 0.000 0.553 675 F N 0.065 119.884 119.950 -0.218 0.000 2.872 675 F HA 0.321 4.850 4.527 0.004 0.000 0.365 675 F C -2.127 173.421 175.800 -0.419 0.000 1.296 675 F CA -2.021 55.818 58.000 -0.268 0.000 1.199 675 F CB 1.166 40.016 39.000 -0.250 0.000 1.687 675 F HN -0.188 nan 8.300 nan 0.000 0.604 676 P HA -0.113 nan 4.420 nan 0.000 0.223 676 P C 1.092 178.130 177.300 -0.437 0.000 1.151 676 P CA 1.237 63.984 63.100 -0.589 0.000 0.787 676 P CB 0.441 32.005 31.700 -0.227 0.000 0.788 677 E N -0.531 119.557 120.200 -0.187 0.000 2.347 677 E HA -0.037 4.316 4.350 0.004 0.000 0.196 677 E C 1.159 177.730 176.600 -0.048 0.000 1.008 677 E CA 0.027 56.383 56.400 -0.074 0.000 0.852 677 E CB -0.487 29.195 29.700 -0.030 0.000 0.783 677 E HN 0.377 nan 8.360 nan 0.000 0.505 678 M N 1.563 121.105 119.600 -0.097 0.000 2.250 678 M HA -0.095 4.388 4.480 0.004 0.000 0.337 678 M C 0.172 176.557 176.300 0.142 0.000 1.161 678 M CA 0.702 56.001 55.300 -0.002 0.000 1.088 678 M CB 0.452 33.061 32.600 0.014 0.000 1.639 678 M HN -0.176 nan 8.290 nan 0.000 0.447 679 Q N 5.753 125.608 119.800 0.092 0.000 2.333 679 Q HA 0.381 4.723 4.340 0.004 0.000 0.268 679 Q C -1.562 174.474 176.000 0.059 0.000 1.007 679 Q CA -0.562 55.295 55.803 0.090 0.000 0.810 679 Q CB 1.012 29.774 28.738 0.040 0.000 1.264 679 Q HN 0.818 nan 8.270 nan 0.000 0.452 680 I N 5.832 126.439 120.570 0.061 0.000 2.311 680 I HA -0.039 4.133 4.170 0.004 0.000 0.297 680 I C 1.066 177.193 176.117 0.016 0.000 1.131 680 I CA -0.162 61.161 61.300 0.038 0.000 1.289 680 I CB 0.539 38.559 38.000 0.033 0.000 1.446 680 I HN 0.698 nan 8.210 nan 0.000 0.524 681 L N 7.073 128.298 121.223 0.003 0.000 2.068 681 L HA 0.300 4.642 4.340 0.004 0.000 0.204 681 L C 0.848 177.726 176.870 0.014 0.000 1.076 681 L CA 1.270 56.110 54.840 -0.000 0.000 0.753 681 L CB -0.013 42.033 42.059 -0.022 0.000 0.910 681 L HN 0.627 nan 8.230 nan 0.000 0.439 682 A N -2.297 120.538 122.820 0.024 0.000 2.566 682 A HA 0.447 4.769 4.320 0.004 0.000 0.297 682 A C 0.240 177.865 177.584 0.068 0.000 1.059 682 A CA 0.096 52.161 52.037 0.045 0.000 0.691 682 A CB 0.672 19.706 19.000 0.056 0.000 1.282 682 A HN -0.113 nan 8.150 nan 0.000 0.401 683 V N 1.152 121.108 119.914 0.070 0.000 2.626 683 V HA 0.043 4.166 4.120 0.004 0.000 0.252 683 V C 0.973 177.144 176.094 0.128 0.000 1.067 683 V CA 2.575 64.929 62.300 0.089 0.000 1.081 683 V CB 0.255 32.116 31.823 0.062 0.000 0.686 683 V HN 0.977 nan 8.190 nan 0.000 0.468 684 S N -0.501 115.272 115.700 0.122 0.000 2.640 684 S HA 0.603 5.075 4.470 0.004 0.000 0.320 684 S C 0.472 175.171 174.600 0.165 0.000 1.097 684 S CA -0.054 58.239 58.200 0.154 0.000 1.092 684 S CB 1.223 64.500 63.200 0.129 0.000 0.988 684 S HN 0.457 nan 8.310 nan 0.000 0.470 685 G N 3.168 112.107 108.800 0.231 0.000 3.678 685 G HA2 0.189 4.152 3.960 0.004 0.000 0.287 685 G HA3 0.189 4.152 3.960 0.004 0.000 0.287 685 G C 0.390 175.481 174.900 0.318 0.000 1.280 685 G CA -0.602 44.675 45.100 0.295 0.000 1.118 685 G HN 0.829 nan 8.290 nan 0.000 0.563 686 N N -1.377 117.458 118.700 0.225 0.000 2.708 686 N HA -0.247 4.496 4.740 0.004 0.000 0.251 686 N C 0.405 176.042 175.510 0.212 0.000 1.123 686 N CA 0.868 54.023 53.050 0.174 0.000 0.739 686 N CB -1.440 37.120 38.487 0.121 0.000 1.113 686 N HN 0.564 nan 8.380 nan 0.000 0.561 687 Y N -0.333 120.035 120.300 0.114 0.000 2.462 687 Y HA 0.177 4.729 4.550 0.004 0.000 0.261 687 Y C 1.866 177.828 175.900 0.104 0.000 1.146 687 Y CA 0.110 58.263 58.100 0.087 0.000 1.283 687 Y CB 0.028 38.585 38.460 0.161 0.000 1.090 687 Y HN 0.362 nan 8.280 nan 0.000 0.526 688 C N -0.535 118.840 119.300 0.124 0.000 2.388 688 C HA -0.136 4.326 4.460 0.004 0.000 0.277 688 C C 1.249 176.224 174.990 -0.026 0.000 1.210 688 C CA 1.363 60.422 59.018 0.068 0.000 1.743 688 C CB -1.427 26.379 27.740 0.110 0.000 2.047 688 C HN 0.346 nan 8.230 nan 0.000 0.458 689 T N 0.615 115.159 114.554 -0.017 0.000 2.859 689 T HA 0.416 4.768 4.350 0.004 0.000 0.281 689 T C -0.999 173.727 174.700 0.045 0.000 1.005 689 T CA 0.076 62.194 62.100 0.029 0.000 1.025 689 T CB 1.454 70.332 68.868 0.018 0.000 0.977 689 T HN 0.281 nan 8.240 nan 0.000 0.458 690 D N 1.838 122.274 120.400 0.060 0.000 2.344 690 D HA 0.320 4.962 4.640 0.004 0.000 0.239 690 D C -0.103 176.228 176.300 0.052 0.000 1.064 690 D CA -0.536 53.499 54.000 0.060 0.000 0.829 690 D CB 0.499 41.340 40.800 0.069 0.000 1.129 690 D HN 0.501 nan 8.370 nan 0.000 0.506 691 K N 1.006 121.435 120.400 0.047 0.000 3.160 691 K HA -0.237 4.085 4.320 0.004 0.000 0.280 691 K C -0.566 176.051 176.600 0.028 0.000 1.154 691 K CA 0.760 57.070 56.287 0.039 0.000 0.822 691 K CB -0.942 31.583 32.500 0.042 0.000 1.239 691 K HN 0.312 nan 8.250 nan 0.000 0.489 692 K N -0.007 120.409 120.400 0.026 0.000 2.477 692 K HA 0.379 4.702 4.320 0.004 0.000 0.255 692 K C -2.734 173.870 176.600 0.008 0.000 0.952 692 K CA -2.024 54.272 56.287 0.016 0.000 0.826 692 K CB 1.379 33.893 32.500 0.022 0.000 1.331 692 K HN -0.232 nan 8.250 nan 0.000 0.437 693 P HA 0.244 nan 4.420 nan 0.000 0.267 693 P C -1.403 175.891 177.300 -0.010 0.000 1.209 693 P CA -0.306 62.782 63.100 -0.021 0.000 0.763 693 P CB 0.891 32.564 31.700 -0.044 0.000 0.816 694 A N 2.666 125.487 122.820 0.000 0.000 2.488 694 A HA 0.569 4.891 4.320 0.004 0.000 0.295 694 A C 0.874 178.481 177.584 0.039 0.000 1.045 694 A CA -0.161 51.883 52.037 0.012 0.000 0.703 694 A CB 1.281 20.287 19.000 0.010 0.000 1.271 694 A HN 0.384 nan 8.150 nan 0.000 0.400 695 A N 1.848 124.696 122.820 0.045 0.000 2.019 695 A HA -0.029 4.293 4.320 0.004 0.000 0.219 695 A C 1.751 179.408 177.584 0.122 0.000 1.164 695 A CA 1.743 53.843 52.037 0.105 0.000 0.644 695 A CB -0.542 18.510 19.000 0.086 0.000 0.805 695 A HN 1.286 nan 8.150 nan 0.000 0.449 696 I N -0.232 120.357 120.570 0.032 0.000 2.315 696 I HA -0.252 3.920 4.170 0.004 0.000 0.248 696 I C 1.757 177.848 176.117 -0.043 0.000 1.117 696 I CA 1.556 62.825 61.300 -0.050 0.000 1.404 696 I CB -0.169 37.722 38.000 -0.182 0.000 1.071 696 I HN 0.260 nan 8.210 nan 0.000 0.419 697 N N 0.530 119.236 118.700 0.011 0.000 2.188 697 N HA -0.255 4.487 4.740 0.004 0.000 0.184 697 N C 1.479 177.055 175.510 0.109 0.000 1.018 697 N CA 1.428 54.501 53.050 0.039 0.000 0.858 697 N CB -0.628 37.897 38.487 0.064 0.000 0.989 697 N HN 0.626 nan 8.380 nan 0.000 0.426 698 W N 1.105 122.383 121.300 -0.038 0.000 2.402 698 W HA -0.010 4.651 4.660 0.002 0.000 0.286 698 W C 1.195 177.697 176.519 -0.029 0.000 1.221 698 W CA 0.708 58.043 57.345 -0.017 0.000 1.257 698 W CB 0.077 29.543 29.460 0.009 0.000 1.120 698 W HN 0.010 nan 8.180 nan 0.000 0.551 699 I N -0.154 120.397 120.570 -0.033 0.000 2.927 699 I HA -0.117 4.055 4.170 0.004 0.000 0.268 699 I C 2.195 178.209 176.117 -0.172 0.000 1.153 699 I CA 0.651 61.870 61.300 -0.134 0.000 1.459 699 I CB -0.247 37.736 38.000 -0.030 0.000 1.149 699 I HN -0.272 nan 8.210 nan 0.000 0.443 700 E N 0.948 121.052 120.200 -0.161 0.000 2.201 700 E HA 0.265 4.617 4.350 0.004 0.000 0.193 700 E C 1.023 177.536 176.600 -0.145 0.000 0.957 700 E CA 0.836 57.123 56.400 -0.189 0.000 0.858 700 E CB 0.234 29.780 29.700 -0.257 0.000 0.816 700 E HN 0.348 nan 8.360 nan 0.000 0.475 701 G N 1.100 109.831 108.800 -0.114 0.000 2.619 701 G HA2 -0.106 3.856 3.960 0.004 0.000 0.686 701 G HA3 -0.106 3.856 3.960 0.004 0.000 0.686 701 G C -0.789 174.084 174.900 -0.046 0.000 1.256 701 G CA -0.303 44.750 45.100 -0.079 0.000 0.826 701 G HN 0.157 nan 8.290 nan 0.000 0.619 702 R N 0.136 120.627 120.500 -0.015 0.000 2.563 702 R HA 0.572 4.914 4.340 0.004 0.000 0.262 702 R C 0.938 177.250 176.300 0.020 0.000 1.128 702 R CA 0.836 56.940 56.100 0.006 0.000 0.969 702 R CB 1.108 31.419 30.300 0.018 0.000 1.251 702 R HN 2.816 nan 8.270 nan 0.000 0.442 703 G N 3.475 112.289 108.800 0.023 0.000 2.561 703 G HA2 -0.284 3.678 3.960 0.004 0.000 0.289 703 G HA3 -0.284 3.678 3.960 0.004 0.000 0.289 703 G C -1.150 173.755 174.900 0.008 0.000 1.169 703 G CA 0.142 45.254 45.100 0.021 0.000 0.980 703 G HN 0.464 nan 8.290 nan 0.000 0.550 704 K N 1.373 121.778 120.400 0.008 0.000 2.240 704 K HA 0.612 4.934 4.320 0.004 0.000 0.271 704 K C -0.402 176.193 176.600 -0.009 0.000 1.018 704 K CA -0.330 55.955 56.287 -0.004 0.000 0.874 704 K CB 1.552 34.048 32.500 -0.006 0.000 1.098 704 K HN 0.418 nan 8.250 nan 0.000 0.458 705 S N 1.745 117.429 115.700 -0.026 0.000 2.489 705 S HA 0.429 4.902 4.470 0.004 0.000 0.277 705 S C 0.014 174.592 174.600 -0.038 0.000 1.230 705 S CA -0.710 57.464 58.200 -0.045 0.000 1.053 705 S CB 0.667 63.823 63.200 -0.072 0.000 0.955 705 S HN 0.287 nan 8.310 nan 0.000 0.488 706 V N 3.396 123.290 119.914 -0.034 0.000 2.925 706 V HA 0.665 4.787 4.120 0.004 0.000 0.311 706 V C -0.585 175.495 176.094 -0.024 0.000 1.104 706 V CA -0.782 61.504 62.300 -0.024 0.000 0.954 706 V CB 2.091 33.905 31.823 -0.014 0.000 1.022 706 V HN 0.575 nan 8.190 nan 0.000 0.427 707 V N 3.035 122.939 119.914 -0.018 0.000 2.709 707 V HA 0.750 4.873 4.120 0.004 0.000 0.308 707 V C -0.949 175.144 176.094 -0.003 0.000 1.062 707 V CA -0.215 62.079 62.300 -0.010 0.000 0.901 707 V CB 1.814 33.632 31.823 -0.008 0.000 1.003 707 V HN 1.141 nan 8.190 nan 0.000 0.425 708 C N 6.055 125.351 119.300 -0.007 0.000 2.634 708 C HA 0.952 5.415 4.460 0.004 0.000 0.313 708 C C -0.575 174.394 174.990 -0.035 0.000 1.198 708 C CA 0.017 59.029 59.018 -0.011 0.000 1.605 708 C CB 1.366 29.098 27.740 -0.014 0.000 2.196 708 C HN 1.115 nan 8.230 nan 0.000 0.486 709 E N 2.926 123.105 120.200 -0.035 0.000 2.454 709 E HA 0.833 5.185 4.350 0.004 0.000 0.279 709 E C -1.386 175.170 176.600 -0.072 0.000 1.029 709 E CA -0.772 55.568 56.400 -0.100 0.000 0.831 709 E CB 1.869 31.567 29.700 -0.004 0.000 1.405 709 E HN 1.274 nan 8.360 nan 0.000 0.463 710 A N 0.304 123.046 122.820 -0.130 0.000 2.581 710 A HA 0.479 4.802 4.320 0.004 0.000 0.294 710 A C -1.781 175.784 177.584 -0.031 0.000 1.035 710 A CA -0.614 51.395 52.037 -0.046 0.000 0.684 710 A CB 1.422 20.395 19.000 -0.046 0.000 1.282 710 A HN 0.393 nan 8.150 nan 0.000 0.417 711 V N 2.898 122.843 119.914 0.051 0.000 2.384 711 V HA 0.485 4.608 4.120 0.004 0.000 0.287 711 V C -0.577 175.542 176.094 0.040 0.000 1.020 711 V CA -0.522 61.826 62.300 0.080 0.000 0.850 711 V CB 1.456 33.352 31.823 0.121 0.000 0.987 711 V HN 0.648 nan 8.190 nan 0.000 0.436 712 I N 6.548 127.136 120.570 0.029 0.000 2.330 712 I HA 0.394 4.567 4.170 0.004 0.000 0.286 712 I C -2.346 173.786 176.117 0.025 0.000 1.025 712 I CA -2.723 58.588 61.300 0.019 0.000 1.197 712 I CB 1.150 39.153 38.000 0.006 0.000 1.358 712 I HN 0.343 nan 8.210 nan 0.000 0.467 713 P HA 0.021 nan 4.420 nan 0.000 0.267 713 P C 0.799 178.110 177.300 0.019 0.000 1.201 713 P CA 0.116 63.229 63.100 0.023 0.000 0.775 713 P CB 0.887 32.598 31.700 0.019 0.000 0.854 714 A N 2.971 125.802 122.820 0.018 0.000 2.019 714 A HA -0.220 4.102 4.320 0.004 0.000 0.219 714 A C 2.064 179.656 177.584 0.013 0.000 1.164 714 A CA 1.533 53.579 52.037 0.016 0.000 0.644 714 A CB -0.993 18.016 19.000 0.015 0.000 0.805 714 A HN 0.563 nan 8.150 nan 0.000 0.449 715 K N -0.190 120.218 120.400 0.013 0.000 2.057 715 K HA -0.075 4.247 4.320 0.004 0.000 0.206 715 K C 1.777 178.384 176.600 0.011 0.000 1.050 715 K CA 1.605 57.899 56.287 0.011 0.000 0.935 715 K CB -0.199 32.307 32.500 0.010 0.000 0.715 715 K HN 0.284 nan 8.250 nan 0.000 0.439 716 V N 0.868 120.789 119.914 0.011 0.000 2.453 716 V HA -0.176 3.947 4.120 0.004 0.000 0.247 716 V C 2.297 178.396 176.094 0.009 0.000 1.048 716 V CA 1.157 63.463 62.300 0.010 0.000 1.049 716 V CB -0.014 31.815 31.823 0.010 0.000 0.672 716 V HN 0.109 nan 8.190 nan 0.000 0.457 717 V N -0.113 119.807 119.914 0.010 0.000 2.490 717 V HA -0.215 3.907 4.120 0.004 0.000 0.250 717 V C 2.571 178.671 176.094 0.010 0.000 1.061 717 V CA 1.841 64.147 62.300 0.009 0.000 1.064 717 V CB -0.773 31.056 31.823 0.011 0.000 0.670 717 V HN 0.473 nan 8.190 nan 0.000 0.461 718 R N -0.276 120.231 120.500 0.011 0.000 2.062 718 R HA -0.052 4.291 4.340 0.004 0.000 0.226 718 R C 2.271 178.578 176.300 0.013 0.000 1.125 718 R CA 1.341 57.449 56.100 0.012 0.000 0.966 718 R CB -0.116 30.191 30.300 0.012 0.000 0.861 718 R HN 0.588 nan 8.270 nan 0.000 0.433 719 E N -0.113 120.094 120.200 0.011 0.000 2.190 719 E HA -0.046 4.306 4.350 0.004 0.000 0.191 719 E C 1.882 178.489 176.600 0.011 0.000 0.978 719 E CA 0.762 57.169 56.400 0.011 0.000 0.839 719 E CB 0.433 30.139 29.700 0.010 0.000 0.787 719 E HN 0.087 nan 8.360 nan 0.000 0.473 720 V N 0.823 120.742 119.914 0.009 0.000 2.492 720 V HA -0.062 4.060 4.120 0.004 0.000 0.241 720 V C 1.982 178.078 176.094 0.004 0.000 1.041 720 V CA 0.900 63.204 62.300 0.007 0.000 1.057 720 V CB -0.085 31.741 31.823 0.005 0.000 0.711 720 V HN 0.174 nan 8.190 nan 0.000 0.468 721 L N -0.535 120.690 121.223 0.003 0.000 2.529 721 L HA 0.231 4.573 4.340 0.004 0.000 0.223 721 L C 0.878 177.753 176.870 0.007 0.000 1.113 721 L CA 0.089 54.928 54.840 -0.002 0.000 0.861 721 L CB -0.087 41.969 42.059 -0.004 0.000 1.012 721 L HN 0.220 nan 8.230 nan 0.000 0.461 722 K N 0.387 120.798 120.400 0.017 0.000 3.160 722 K HA -0.180 4.143 4.320 0.004 0.000 0.280 722 K C 0.206 176.826 176.600 0.033 0.000 1.154 722 K CA 1.081 57.387 56.287 0.031 0.000 0.822 722 K CB -2.261 30.270 32.500 0.052 0.000 1.239 722 K HN 0.475 nan 8.250 nan 0.000 0.489 723 T N -1.252 113.315 114.554 0.023 0.000 2.671 723 T HA 0.501 4.853 4.350 0.004 0.000 0.300 723 T C -1.029 173.681 174.700 0.015 0.000 1.238 723 T CA 0.235 62.348 62.100 0.021 0.000 1.020 723 T CB 1.794 70.675 68.868 0.022 0.000 1.503 723 T HN 0.215 nan 8.240 nan 0.000 0.497 724 T N -0.703 113.859 114.554 0.014 0.000 2.952 724 T HA 0.454 4.806 4.350 0.004 0.000 0.286 724 T C 1.228 175.936 174.700 0.013 0.000 1.024 724 T CA -0.284 61.824 62.100 0.013 0.000 1.029 724 T CB 0.967 69.843 68.868 0.013 0.000 1.094 724 T HN 0.485 nan 8.240 nan 0.000 0.515 725 T N 0.282 114.845 114.554 0.015 0.000 2.746 725 T HA -0.101 4.251 4.350 0.004 0.000 0.267 725 T C 1.699 176.409 174.700 0.017 0.000 1.039 725 T CA 1.653 63.763 62.100 0.017 0.000 1.142 725 T CB -0.375 68.507 68.868 0.023 0.000 0.866 725 T HN 0.820 nan 8.240 nan 0.000 0.444 726 E N 0.637 120.847 120.200 0.016 0.000 2.058 726 E HA -0.148 4.205 4.350 0.004 0.000 0.194 726 E C 2.383 178.991 176.600 0.013 0.000 0.997 726 E CA 1.125 57.534 56.400 0.015 0.000 0.801 726 E CB -0.178 29.529 29.700 0.013 0.000 0.746 726 E HN 0.476 nan 8.360 nan 0.000 0.450 727 A N 0.531 123.358 122.820 0.012 0.000 1.969 727 A HA -0.160 4.163 4.320 0.004 0.000 0.218 727 A C 2.071 179.661 177.584 0.009 0.000 1.169 727 A CA 1.453 53.496 52.037 0.011 0.000 0.635 727 A CB -0.417 18.591 19.000 0.012 0.000 0.810 727 A HN 0.355 nan 8.150 nan 0.000 0.445 728 M N -0.565 119.040 119.600 0.009 0.000 2.156 728 M HA 0.051 4.534 4.480 0.004 0.000 0.264 728 M C 1.741 178.045 176.300 0.007 0.000 1.067 728 M CA 1.478 56.781 55.300 0.004 0.000 1.131 728 M CB -0.301 32.301 32.600 0.003 0.000 1.368 728 M HN 0.393 nan 8.290 nan 0.000 0.416 729 I N -0.630 119.948 120.570 0.014 0.000 2.439 729 I HA -0.230 3.942 4.170 0.004 0.000 0.251 729 I C 2.281 178.408 176.117 0.016 0.000 1.139 729 I CA 1.185 62.496 61.300 0.019 0.000 1.438 729 I CB -0.467 37.548 38.000 0.025 0.000 1.085 729 I HN 0.400 nan 8.210 nan 0.000 0.427 730 E N 0.854 121.062 120.200 0.013 0.000 2.077 730 E HA -0.180 4.172 4.350 0.004 0.000 0.193 730 E C 2.289 178.895 176.600 0.010 0.000 0.989 730 E CA 1.343 57.750 56.400 0.012 0.000 0.800 730 E CB 0.193 29.899 29.700 0.010 0.000 0.746 730 E HN 0.257 nan 8.360 nan 0.000 0.452 731 V N 1.203 121.122 119.914 0.007 0.000 2.358 731 V HA -0.244 3.879 4.120 0.004 0.000 0.246 731 V C 2.207 178.304 176.094 0.005 0.000 1.047 731 V CA 2.071 64.373 62.300 0.003 0.000 1.035 731 V CB -0.794 31.026 31.823 -0.004 0.000 0.658 731 V HN 0.355 nan 8.190 nan 0.000 0.452 732 N N 0.142 118.847 118.700 0.008 0.000 2.142 732 N HA -0.107 4.636 4.740 0.004 0.000 0.186 732 N C 1.686 177.213 175.510 0.027 0.000 1.023 732 N CA 1.406 54.465 53.050 0.015 0.000 0.852 732 N CB -0.205 38.291 38.487 0.015 0.000 0.998 732 N HN 0.448 nan 8.380 nan 0.000 0.424 733 I N 0.470 121.055 120.570 0.025 0.000 2.163 733 I HA -0.251 3.922 4.170 0.004 0.000 0.243 733 I C 1.403 177.538 176.117 0.031 0.000 1.085 733 I CA 1.036 62.353 61.300 0.028 0.000 1.347 733 I CB -0.266 37.747 38.000 0.022 0.000 1.044 733 I HN 0.281 nan 8.210 nan 0.000 0.408 734 N N 0.137 118.851 118.700 0.023 0.000 2.412 734 N HA -0.074 4.668 4.740 0.004 0.000 0.184 734 N C 1.534 177.056 175.510 0.019 0.000 1.101 734 N CA 0.551 53.613 53.050 0.020 0.000 0.881 734 N CB 0.402 38.897 38.487 0.013 0.000 0.969 734 N HN 0.469 nan 8.380 nan 0.000 0.459 735 K N 0.662 121.074 120.400 0.019 0.000 2.313 735 K HA 0.139 4.461 4.320 0.004 0.000 0.215 735 K C 0.919 177.535 176.600 0.027 0.000 1.109 735 K CA 0.090 56.384 56.287 0.011 0.000 0.895 735 K CB 0.206 32.704 32.500 -0.004 0.000 1.234 735 K HN -0.174 nan 8.250 nan 0.000 0.463 736 N N 1.050 119.775 118.700 0.042 0.000 2.459 736 N HA -0.013 4.729 4.740 0.004 0.000 0.181 736 N C 1.578 177.197 175.510 0.182 0.000 1.046 736 N CA 0.796 53.894 53.050 0.080 0.000 0.904 736 N CB 0.206 38.735 38.487 0.069 0.000 0.964 736 N HN 0.264 nan 8.380 nan 0.000 0.444 737 L N -1.295 120.019 121.223 0.152 0.000 2.590 737 L HA 0.162 4.504 4.340 0.004 0.000 0.181 737 L C 1.947 178.925 176.870 0.180 0.000 1.134 737 L CA 0.197 55.154 54.840 0.194 0.000 0.850 737 L CB -0.523 41.574 42.059 0.064 0.000 1.172 737 L HN -0.179 nan 8.230 nan 0.000 0.498 738 V N 0.717 120.687 119.914 0.093 0.000 2.270 738 V HA -0.151 3.971 4.120 0.004 0.000 0.245 738 V C 2.622 178.750 176.094 0.057 0.000 1.043 738 V CA 2.169 64.509 62.300 0.067 0.000 1.014 738 V CB -1.295 30.551 31.823 0.038 0.000 0.645 738 V HN 0.581 nan 8.190 nan 0.000 0.447 739 G N -0.319 108.504 108.800 0.039 0.000 2.476 739 G HA2 -0.275 3.688 3.960 0.004 0.000 0.218 739 G HA3 -0.275 3.688 3.960 0.004 0.000 0.218 739 G C 1.842 176.737 174.900 -0.009 0.000 1.164 739 G CA 1.349 46.456 45.100 0.011 0.000 0.768 739 G HN 0.513 nan 8.290 nan 0.000 0.560 740 S N 1.018 116.715 115.700 -0.005 0.000 2.382 740 S HA -0.004 4.468 4.470 0.004 0.000 0.228 740 S C 2.766 177.314 174.600 -0.086 0.000 1.027 740 S CA 1.190 59.316 58.200 -0.123 0.000 0.991 740 S CB -0.359 62.691 63.200 -0.250 0.000 0.823 740 S HN 0.624 nan 8.310 nan 0.000 0.469 741 A N 2.000 124.876 122.820 0.093 0.000 1.877 741 A HA -0.092 4.231 4.320 0.004 0.000 0.216 741 A C 2.084 179.684 177.584 0.027 0.000 1.186 741 A CA 1.506 53.609 52.037 0.110 0.000 0.620 741 A CB -0.545 18.536 19.000 0.135 0.000 0.822 741 A HN 0.362 nan 8.150 nan 0.000 0.443 742 M N -0.185 119.423 119.600 0.013 0.000 2.213 742 M HA -0.056 4.426 4.480 0.004 0.000 0.263 742 M C 2.323 178.609 176.300 -0.024 0.000 1.062 742 M CA 1.311 56.609 55.300 -0.003 0.000 1.105 742 M CB -1.679 30.919 32.600 -0.003 0.000 1.385 742 M HN 0.473 nan 8.290 nan 0.000 0.417 743 A N -0.524 122.269 122.820 -0.046 0.000 2.119 743 A HA 0.320 4.642 4.320 0.004 0.000 0.217 743 A C 1.637 179.173 177.584 -0.080 0.000 1.153 743 A CA 1.136 53.132 52.037 -0.069 0.000 0.692 743 A CB -0.873 18.070 19.000 -0.096 0.000 0.799 743 A HN 0.678 nan 8.150 nan 0.000 0.458 744 G N -0.556 108.198 108.800 -0.077 0.000 2.248 744 G HA2 -0.155 3.807 3.960 0.004 0.000 0.263 744 G HA3 -0.155 3.807 3.960 0.004 0.000 0.263 744 G C 0.176 174.996 174.900 -0.134 0.000 1.082 744 G CA 0.527 45.581 45.100 -0.076 0.000 0.863 744 G HN 1.047 nan 8.290 nan 0.000 0.495 745 S N -0.330 115.234 115.700 -0.226 0.000 2.537 745 S HA 0.690 5.162 4.470 0.004 0.000 0.275 745 S C 0.614 174.969 174.600 -0.408 0.000 1.272 745 S CA -0.744 57.227 58.200 -0.382 0.000 1.050 745 S CB 0.277 63.102 63.200 -0.625 0.000 0.961 745 S HN 0.384 nan 8.310 nan 0.000 0.496 746 I N 4.578 124.924 120.570 -0.373 0.000 2.359 746 I HA 0.352 4.524 4.170 0.004 0.000 0.284 746 I C 1.326 177.046 176.117 -0.662 0.000 1.018 746 I CA 0.107 61.173 61.300 -0.390 0.000 1.173 746 I CB 0.154 38.022 38.000 -0.221 0.000 1.326 746 I HN 1.023 nan 8.210 nan 0.000 0.462 747 G N 4.850 112.997 108.800 -1.087 0.000 2.179 747 G HA2 -0.221 3.741 3.960 0.004 0.000 0.260 747 G HA3 -0.221 3.741 3.960 0.004 0.000 0.260 747 G C 0.800 175.206 174.900 -0.825 0.000 0.977 747 G CA 0.074 44.185 45.100 -1.649 0.000 0.641 747 G HN 0.896 nan 8.290 nan 0.000 0.533 748 G N -0.294 108.080 108.800 -0.710 0.000 4.294 748 G HA2 0.478 4.440 3.960 0.004 0.000 0.301 748 G HA3 0.478 4.440 3.960 0.004 0.000 0.301 748 G C 0.121 174.747 174.900 -0.456 0.000 1.321 748 G CA -0.466 44.358 45.100 -0.460 0.000 1.190 748 G HN 0.413 nan 8.290 nan 0.000 0.600 749 Y N 1.618 121.819 120.300 -0.165 0.000 2.960 749 Y HA 0.228 4.778 4.550 0.001 0.000 0.393 749 Y C 0.749 176.641 175.900 -0.013 0.000 1.118 749 Y CA -0.777 57.283 58.100 -0.067 0.000 1.850 749 Y CB -0.327 38.120 38.460 -0.021 0.000 1.827 749 Y HN 0.564 nan 8.280 nan 0.000 0.463 750 N N -1.842 116.885 118.700 0.045 0.000 2.972 750 N HA 0.673 5.416 4.740 0.004 0.000 0.262 750 N C 0.108 175.621 175.510 0.006 0.000 1.478 750 N CA -0.493 52.585 53.050 0.046 0.000 0.841 750 N CB 0.681 39.205 38.487 0.060 0.000 1.512 750 N HN -0.053 nan 8.380 nan 0.000 0.548 751 A N -0.452 122.371 122.820 0.004 0.000 1.864 751 A HA 0.079 4.401 4.320 0.004 0.000 0.213 751 A C 0.709 178.304 177.584 0.018 0.000 1.266 751 A CA 1.390 53.396 52.037 -0.051 0.000 0.612 751 A CB -0.967 17.934 19.000 -0.165 0.000 0.940 751 A HN 0.944 nan 8.150 nan 0.000 0.463 752 H N -4.096 114.955 119.070 -0.032 0.000 3.038 752 H HA 0.663 5.222 4.556 0.005 0.000 0.223 752 H C 0.835 176.138 175.328 -0.041 0.000 1.400 752 H CA 0.019 56.043 56.048 -0.039 0.000 1.153 752 H CB 0.000 29.741 29.762 -0.037 0.000 2.234 752 H HN 0.338 nan 8.280 nan 0.000 0.541 753 A N 1.353 124.236 122.820 0.105 0.000 1.958 753 A HA -0.221 4.102 4.320 0.004 0.000 0.221 753 A C 2.535 180.071 177.584 -0.080 0.000 1.178 753 A CA 2.131 54.172 52.037 0.007 0.000 0.642 753 A CB -0.776 18.234 19.000 0.017 0.000 0.816 753 A HN 0.730 nan 8.150 nan 0.000 0.453 754 A N -0.269 122.508 122.820 -0.073 0.000 1.969 754 A HA -0.171 4.152 4.320 0.004 0.000 0.218 754 A C 1.943 179.442 177.584 -0.142 0.000 1.169 754 A CA 1.664 53.634 52.037 -0.113 0.000 0.635 754 A CB -0.562 18.390 19.000 -0.081 0.000 0.810 754 A HN 0.555 nan 8.150 nan 0.000 0.445 755 N N 0.097 118.698 118.700 -0.165 0.000 2.043 755 N HA -0.141 4.601 4.740 0.004 0.000 0.193 755 N C 1.504 176.881 175.510 -0.222 0.000 1.037 755 N CA 1.716 54.635 53.050 -0.218 0.000 0.851 755 N CB -0.431 37.836 38.487 -0.366 0.000 1.027 755 N HN 0.421 nan 8.380 nan 0.000 0.422 756 I N 0.433 120.845 120.570 -0.264 0.000 2.202 756 I HA -0.156 4.016 4.170 0.004 0.000 0.242 756 I C 2.283 178.320 176.117 -0.132 0.000 1.091 756 I CA 0.548 61.740 61.300 -0.180 0.000 1.368 756 I CB -0.611 37.295 38.000 -0.157 0.000 1.058 756 I HN -0.119 nan 8.210 nan 0.000 0.410 757 V N 0.250 120.060 119.914 -0.174 0.000 2.282 757 V HA -0.361 3.761 4.120 0.004 0.000 0.249 757 V C 2.482 178.362 176.094 -0.357 0.000 1.057 757 V CA 2.595 64.723 62.300 -0.287 0.000 1.032 757 V CB -1.133 30.459 31.823 -0.384 0.000 0.645 757 V HN 0.477 nan 8.190 nan 0.000 0.447 758 T N 0.041 114.440 114.554 -0.258 0.000 2.746 758 T HA -0.142 4.211 4.350 0.004 0.000 0.267 758 T C 2.018 176.701 174.700 -0.029 0.000 1.039 758 T CA 1.596 63.603 62.100 -0.156 0.000 1.142 758 T CB -0.404 68.397 68.868 -0.112 0.000 0.866 758 T HN 0.588 nan 8.240 nan 0.000 0.444 759 A N 1.079 123.875 122.820 -0.039 0.000 1.873 759 A HA 0.027 4.350 4.320 0.004 0.000 0.215 759 A C 2.262 179.872 177.584 0.044 0.000 1.186 759 A CA 1.121 53.156 52.037 -0.004 0.000 0.616 759 A CB -0.741 18.239 19.000 -0.032 0.000 0.823 759 A HN 0.513 nan 8.150 nan 0.000 0.442 760 I N -1.828 118.781 120.570 0.065 0.000 2.361 760 I HA -0.248 3.924 4.170 0.004 0.000 0.251 760 I C 2.315 178.548 176.117 0.193 0.000 1.133 760 I CA 1.098 62.465 61.300 0.112 0.000 1.413 760 I CB -0.297 37.773 38.000 0.116 0.000 1.073 760 I HN 0.341 nan 8.210 nan 0.000 0.424 761 Y N 0.651 120.937 120.300 -0.023 0.000 2.163 761 Y HA -0.147 4.405 4.550 0.005 0.000 0.288 761 Y C 2.395 178.290 175.900 -0.009 0.000 1.136 761 Y CA 1.081 59.171 58.100 -0.016 0.000 1.147 761 Y CB -0.562 37.890 38.460 -0.014 0.000 0.987 761 Y HN 0.042 nan 8.280 nan 0.000 0.509 762 I N -0.627 120.038 120.570 0.158 0.000 2.179 762 I HA -0.348 3.824 4.170 0.004 0.000 0.242 762 I C 2.569 178.715 176.117 0.049 0.000 1.088 762 I CA 1.316 62.665 61.300 0.083 0.000 1.357 762 I CB -0.688 37.349 38.000 0.062 0.000 1.051 762 I HN 0.138 nan 8.210 nan 0.000 0.409 763 A N -0.537 122.310 122.820 0.046 0.000 1.940 763 A HA -0.248 4.075 4.320 0.004 0.000 0.219 763 A C 2.076 179.667 177.584 0.012 0.000 1.176 763 A CA 1.892 53.945 52.037 0.026 0.000 0.631 763 A CB -0.986 18.030 19.000 0.026 0.000 0.814 763 A HN 0.594 nan 8.150 nan 0.000 0.446 764 C N -1.165 118.136 119.300 0.002 0.000 2.778 764 C HA 0.516 4.979 4.460 0.004 0.000 0.294 764 C C 1.710 176.665 174.990 -0.058 0.000 1.331 764 C CA -0.106 58.893 59.018 -0.031 0.000 1.741 764 C CB -1.085 26.625 27.740 -0.050 0.000 2.106 764 C HN 1.109 nan 8.230 nan 0.000 0.603 765 G N 1.386 110.164 108.800 -0.038 0.000 2.160 765 G HA2 -0.185 3.778 3.960 0.004 0.000 0.251 765 G HA3 -0.185 3.778 3.960 0.004 0.000 0.251 765 G C -0.010 174.842 174.900 -0.081 0.000 1.008 765 G CA 0.068 45.145 45.100 -0.039 0.000 0.724 765 G HN 0.518 nan 8.290 nan 0.000 0.514 766 Q N 0.075 119.791 119.800 -0.140 0.000 2.318 766 Q HA 0.369 4.711 4.340 0.004 0.000 0.222 766 Q C -0.089 175.869 176.000 -0.071 0.000 1.003 766 Q CA -0.601 55.056 55.803 -0.244 0.000 0.936 766 Q CB 0.633 28.923 28.738 -0.746 0.000 1.204 766 Q HN 0.312 nan 8.270 nan 0.000 0.524 767 D N 0.135 120.515 120.400 -0.035 0.000 2.352 767 D HA 0.223 4.865 4.640 0.004 0.000 0.245 767 D C 0.357 176.775 176.300 0.197 0.000 1.224 767 D CA -0.037 54.005 54.000 0.069 0.000 0.879 767 D CB 1.017 41.851 40.800 0.057 0.000 1.057 767 D HN 0.532 nan 8.370 nan 0.000 0.491 768 A N 3.920 126.843 122.820 0.171 0.000 2.015 768 A HA -0.063 4.260 4.320 0.004 0.000 0.219 768 A C 2.054 179.703 177.584 0.109 0.000 1.163 768 A CA 1.549 53.693 52.037 0.179 0.000 0.646 768 A CB -0.260 18.803 19.000 0.105 0.000 0.806 768 A HN 0.618 nan 8.150 nan 0.000 0.448 769 A N -0.677 122.195 122.820 0.088 0.000 2.070 769 A HA -0.156 4.167 4.320 0.004 0.000 0.220 769 A C 1.887 179.508 177.584 0.061 0.000 1.159 769 A CA 1.296 53.368 52.037 0.057 0.000 0.656 769 A CB -0.424 18.606 19.000 0.050 0.000 0.800 769 A HN 0.652 nan 8.150 nan 0.000 0.453 770 Q N 0.150 120.015 119.800 0.109 0.000 2.466 770 Q HA -0.067 4.275 4.340 0.004 0.000 0.210 770 Q C 1.385 177.429 176.000 0.074 0.000 0.961 770 Q CA 0.456 56.331 55.803 0.120 0.000 0.953 770 Q CB -0.188 28.660 28.738 0.182 0.000 1.011 770 Q HN 0.905 nan 8.270 nan 0.000 0.516 771 N N 0.007 118.695 118.700 -0.021 0.000 2.459 771 N HA -0.104 4.639 4.740 0.004 0.000 0.181 771 N C 1.416 176.871 175.510 -0.092 0.000 1.046 771 N CA 0.641 53.589 53.050 -0.170 0.000 0.904 771 N CB -0.014 38.331 38.487 -0.236 0.000 0.964 771 N HN 0.037 nan 8.380 nan 0.000 0.444 772 V N 1.191 121.082 119.914 -0.038 0.000 2.255 772 V HA -0.166 3.956 4.120 0.004 0.000 0.247 772 V C 2.725 178.808 176.094 -0.019 0.000 1.051 772 V CA 2.321 64.604 62.300 -0.028 0.000 1.018 772 V CB -1.201 30.616 31.823 -0.009 0.000 0.641 772 V HN 0.572 nan 8.190 nan 0.000 0.445 773 G N -1.337 107.468 108.800 0.008 0.000 2.426 773 G HA2 -0.129 3.834 3.960 0.004 0.000 0.214 773 G HA3 -0.129 3.834 3.960 0.004 0.000 0.214 773 G C 1.754 176.679 174.900 0.043 0.000 1.156 773 G CA 0.811 45.930 45.100 0.033 0.000 0.802 773 G HN 0.501 nan 8.290 nan 0.000 0.534 774 S N 1.161 116.876 115.700 0.024 0.000 2.447 774 S HA -0.056 4.416 4.470 0.004 0.000 0.233 774 S C 2.471 177.057 174.600 -0.023 0.000 1.006 774 S CA 1.076 59.288 58.200 0.021 0.000 0.957 774 S CB -0.066 63.147 63.200 0.021 0.000 0.773 774 S HN 0.293 nan 8.310 nan 0.000 0.507 775 S N 1.810 117.475 115.700 -0.059 0.000 2.515 775 S HA 0.081 4.553 4.470 0.004 0.000 0.231 775 S C 0.522 175.131 174.600 0.014 0.000 0.987 775 S CA -0.057 58.110 58.200 -0.056 0.000 0.936 775 S CB -0.292 62.857 63.200 -0.085 0.000 0.766 775 S HN 0.454 nan 8.310 nan 0.000 0.528 776 N N 1.669 120.408 118.700 0.066 0.000 2.294 776 N HA 0.026 4.769 4.740 0.004 0.000 0.263 776 N C -0.524 175.165 175.510 0.298 0.000 1.281 776 N CA 0.479 53.633 53.050 0.173 0.000 0.846 776 N CB 0.198 38.899 38.487 0.357 0.000 1.061 776 N HN 0.293 nan 8.380 nan 0.000 0.478 777 C N 3.914 123.402 119.300 0.312 0.000 3.146 777 C HA 0.507 4.970 4.460 0.004 0.000 0.405 777 C C -0.890 174.317 174.990 0.361 0.000 1.012 777 C CA -1.008 58.204 59.018 0.324 0.000 1.217 777 C CB 0.244 28.076 27.740 0.153 0.000 1.599 777 C HN 0.754 nan 8.230 nan 0.000 0.567 778 I N 5.270 126.103 120.570 0.439 0.000 2.362 778 I HA 0.527 4.700 4.170 0.004 0.000 0.289 778 I C -0.031 176.197 176.117 0.184 0.000 0.994 778 I CA 0.388 61.901 61.300 0.355 0.000 1.158 778 I CB 1.674 39.928 38.000 0.424 0.000 1.315 778 I HN 0.762 nan 8.210 nan 0.000 0.451 779 T N 8.338 122.975 114.554 0.139 0.000 2.749 779 T HA 0.518 4.870 4.350 0.004 0.000 0.287 779 T C -0.313 174.421 174.700 0.056 0.000 0.970 779 T CA -0.322 61.822 62.100 0.073 0.000 0.980 779 T CB 0.612 69.513 68.868 0.055 0.000 0.924 779 T HN 0.352 nan 8.240 nan 0.000 0.456 780 L N 4.219 125.460 121.223 0.029 0.000 2.346 780 L HA 0.657 5.000 4.340 0.004 0.000 0.276 780 L C -0.272 176.604 176.870 0.011 0.000 1.006 780 L CA -0.758 54.104 54.840 0.038 0.000 0.817 780 L CB 1.744 43.844 42.059 0.069 0.000 1.272 780 L HN 0.443 nan 8.230 nan 0.000 0.421 781 M N 3.309 122.933 119.600 0.040 0.000 2.165 781 M HA 0.425 4.908 4.480 0.004 0.000 0.283 781 M C -1.111 175.241 176.300 0.087 0.000 0.978 781 M CA -0.415 54.908 55.300 0.040 0.000 0.948 781 M CB 2.541 35.150 32.600 0.016 0.000 1.599 781 M HN 0.571 nan 8.290 nan 0.000 0.450 782 E N 1.349 121.639 120.200 0.151 0.000 2.378 782 E HA 0.806 5.159 4.350 0.004 0.000 0.265 782 E C -0.864 175.805 176.600 0.116 0.000 0.932 782 E CA -1.175 55.304 56.400 0.132 0.000 0.795 782 E CB 1.970 31.759 29.700 0.149 0.000 1.296 782 E HN 0.684 nan 8.360 nan 0.000 0.438 783 A N 1.079 123.942 122.820 0.071 0.000 2.328 783 A HA 0.499 4.822 4.320 0.004 0.000 0.284 783 A C -0.247 177.367 177.584 0.049 0.000 1.160 783 A CA -0.131 51.940 52.037 0.055 0.000 0.818 783 A CB 0.909 19.928 19.000 0.033 0.000 1.087 783 A HN 0.359 nan 8.150 nan 0.000 0.504 784 S N 0.518 116.252 115.700 0.057 0.000 2.810 784 S HA 0.888 5.361 4.470 0.004 0.000 0.315 784 S C 0.317 174.933 174.600 0.028 0.000 1.138 784 S CA 0.536 58.758 58.200 0.037 0.000 0.889 784 S CB 1.274 64.512 63.200 0.064 0.000 1.236 784 S HN 2.596 nan 8.310 nan 0.000 0.548 785 G N 1.765 110.576 108.800 0.018 0.000 2.812 785 G HA2 -0.149 3.814 3.960 0.004 0.000 0.286 785 G HA3 -0.149 3.814 3.960 0.004 0.000 0.286 785 G C -1.999 172.907 174.900 0.009 0.000 1.381 785 G CA -0.238 44.872 45.100 0.016 0.000 0.861 785 G HN 0.527 nan 8.290 nan 0.000 0.542 786 P HA -0.116 nan 4.420 nan 0.000 0.208 786 P C 1.551 178.854 177.300 0.005 0.000 1.180 786 P CA 3.204 66.308 63.100 0.005 0.000 0.935 786 P CB -0.505 31.199 31.700 0.006 0.000 0.785 787 T N -3.954 110.604 114.554 0.007 0.000 3.260 787 T HA 0.229 4.581 4.350 0.004 0.000 0.254 787 T C 0.307 175.012 174.700 0.009 0.000 0.951 787 T CA -0.665 61.439 62.100 0.007 0.000 0.918 787 T CB -1.479 67.393 68.868 0.007 0.000 1.098 787 T HN 0.003 nan 8.240 nan 0.000 0.563 788 N N 1.696 120.403 118.700 0.011 0.000 2.714 788 N HA -0.152 4.590 4.740 0.004 0.000 0.252 788 N C 0.351 175.872 175.510 0.018 0.000 1.014 788 N CA 0.977 54.036 53.050 0.015 0.000 0.735 788 N CB -1.038 37.457 38.487 0.012 0.000 0.924 788 N HN 0.768 nan 8.380 nan 0.000 0.540 789 E N -1.051 119.161 120.200 0.019 0.000 2.485 789 E HA 0.046 4.398 4.350 0.004 0.000 0.213 789 E C -0.310 176.305 176.600 0.025 0.000 0.923 789 E CA -0.297 56.115 56.400 0.020 0.000 1.054 789 E CB 0.414 30.123 29.700 0.016 0.000 1.077 789 E HN 0.297 nan 8.360 nan 0.000 0.509 790 D N 0.628 121.046 120.400 0.030 0.000 2.360 790 D HA 0.141 4.783 4.640 0.004 0.000 0.242 790 D C -0.508 175.823 176.300 0.052 0.000 1.184 790 D CA -0.062 53.961 54.000 0.039 0.000 0.930 790 D CB 1.079 41.907 40.800 0.045 0.000 1.161 790 D HN -0.072 nan 8.370 nan 0.000 0.447 791 L N 2.251 123.508 121.223 0.057 0.000 2.401 791 L HA 0.223 4.566 4.340 0.004 0.000 0.263 791 L C -1.522 175.397 176.870 0.082 0.000 1.004 791 L CA -0.892 53.984 54.840 0.059 0.000 0.881 791 L CB 0.566 42.640 42.059 0.025 0.000 1.219 791 L HN 0.239 nan 8.230 nan 0.000 0.441 792 Y N 5.634 125.938 120.300 0.007 0.000 2.496 792 Y HA 0.450 5.001 4.550 0.002 0.000 0.334 792 Y C -0.486 175.420 175.900 0.010 0.000 1.080 792 Y CA 0.047 58.151 58.100 0.008 0.000 1.355 792 Y CB 0.593 39.056 38.460 0.006 0.000 1.193 792 Y HN 0.641 nan 8.280 nan 0.000 0.523 793 I N 6.155 126.362 120.570 -0.605 0.000 2.608 793 I HA 0.632 4.804 4.170 0.004 0.000 0.295 793 I C -1.300 174.419 176.117 -0.663 0.000 1.049 793 I CA -0.379 60.632 61.300 -0.482 0.000 1.063 793 I CB 1.625 39.499 38.000 -0.209 0.000 1.248 793 I HN 0.716 nan 8.210 nan 0.000 0.424 794 S N 5.845 121.302 115.700 -0.405 0.000 2.536 794 S HA 0.613 5.085 4.470 0.004 0.000 0.271 794 S C -1.350 173.200 174.600 -0.084 0.000 1.134 794 S CA -0.692 57.365 58.200 -0.238 0.000 0.897 794 S CB 1.296 64.393 63.200 -0.172 0.000 1.094 794 S HN 0.705 nan 8.310 nan 0.000 0.473 795 C N 2.782 122.057 119.300 -0.042 0.000 2.319 795 C HA 0.782 5.244 4.460 0.004 0.000 0.323 795 C C 0.185 175.186 174.990 0.018 0.000 1.277 795 C CA -0.366 58.658 59.018 0.009 0.000 1.517 795 C CB 0.712 28.462 27.740 0.016 0.000 2.206 795 C HN 0.940 nan 8.230 nan 0.000 0.486 796 T N 5.347 119.926 114.554 0.041 0.000 2.758 796 T HA 0.490 4.842 4.350 0.004 0.000 0.285 796 T C -0.233 174.490 174.700 0.038 0.000 0.981 796 T CA -0.142 61.964 62.100 0.011 0.000 0.965 796 T CB 0.513 69.363 68.868 -0.029 0.000 0.927 796 T HN 0.558 nan 8.240 nan 0.000 0.448 797 M N 5.055 124.664 119.600 0.014 0.000 2.006 797 M HA 0.274 4.756 4.480 0.004 0.000 0.314 797 M C -2.128 174.169 176.300 -0.005 0.000 0.926 797 M CA -2.088 53.243 55.300 0.053 0.000 0.906 797 M CB 2.254 34.888 32.600 0.057 0.000 1.422 797 M HN 0.231 nan 8.290 nan 0.000 0.397 798 P HA 0.015 nan 4.420 nan 0.000 0.241 798 P C 0.225 177.507 177.300 -0.029 0.000 1.191 798 P CA 0.618 63.648 63.100 -0.115 0.000 0.771 798 P CB 0.237 31.753 31.700 -0.307 0.000 0.929 799 S N -1.365 114.359 115.700 0.041 0.000 2.569 799 S HA 0.331 4.803 4.470 0.004 0.000 0.215 799 S C -0.175 174.468 174.600 0.071 0.000 1.096 799 S CA -0.610 57.623 58.200 0.055 0.000 1.183 799 S CB -1.150 62.100 63.200 0.084 0.000 1.324 799 S HN -0.099 nan 8.310 nan 0.000 0.421 800 I N 2.271 122.880 120.570 0.065 0.000 2.421 800 I HA 0.192 4.365 4.170 0.004 0.000 0.291 800 I C 0.025 176.203 176.117 0.102 0.000 1.089 800 I CA 0.053 61.413 61.300 0.100 0.000 1.354 800 I CB 0.573 38.624 38.000 0.085 0.000 1.413 800 I HN 0.396 nan 8.210 nan 0.000 0.513 801 E N 7.519 127.809 120.200 0.151 0.000 2.028 801 E HA 0.574 4.927 4.350 0.004 0.000 0.266 801 E C -0.703 175.929 176.600 0.054 0.000 0.962 801 E CA -0.093 56.368 56.400 0.102 0.000 0.784 801 E CB 1.470 31.236 29.700 0.111 0.000 1.114 801 E HN 0.471 nan 8.360 nan 0.000 0.414 802 I N 1.395 121.948 120.570 -0.028 0.000 3.102 802 I HA 0.757 4.929 4.170 0.004 0.000 0.310 802 I C -0.646 175.398 176.117 -0.122 0.000 1.246 802 I CA -0.601 60.613 61.300 -0.142 0.000 0.979 802 I CB 2.234 40.163 38.000 -0.119 0.000 1.267 802 I HN 0.553 nan 8.210 nan 0.000 0.451 803 G N 0.472 109.178 108.800 -0.156 0.000 2.547 803 G HA2 0.409 4.371 3.960 0.004 0.000 0.291 803 G HA3 0.409 4.371 3.960 0.004 0.000 0.291 803 G C -0.438 174.390 174.900 -0.120 0.000 1.471 803 G CA 0.279 45.306 45.100 -0.122 0.000 0.798 803 G HN 0.609 nan 8.290 nan 0.000 0.504 804 T N -2.840 111.655 114.554 -0.098 0.000 3.040 804 T HA 0.467 4.819 4.350 0.004 0.000 0.266 804 T C 0.170 174.833 174.700 -0.063 0.000 1.005 804 T CA 0.271 62.324 62.100 -0.078 0.000 0.906 804 T CB 0.273 69.101 68.868 -0.067 0.000 1.082 804 T HN 0.783 nan 8.240 nan 0.000 0.531 805 V N 0.685 120.559 119.914 -0.067 0.000 2.789 805 V HA 0.857 4.979 4.120 0.004 0.000 0.311 805 V C 0.670 176.738 176.094 -0.043 0.000 1.073 805 V CA -0.186 62.085 62.300 -0.047 0.000 0.921 805 V CB 0.810 32.606 31.823 -0.044 0.000 1.009 805 V HN 0.836 nan 8.190 nan 0.000 0.426 806 G N 1.877 110.662 108.800 -0.026 0.000 2.730 806 G HA2 0.450 4.412 3.960 0.004 0.000 0.686 806 G HA3 0.450 4.412 3.960 0.004 0.000 0.686 806 G C 0.432 175.319 174.900 -0.021 0.000 1.343 806 G CA -0.165 44.925 45.100 -0.018 0.000 0.826 806 G HN 2.494 nan 8.290 nan 0.000 0.582 807 G N -0.233 108.561 108.800 -0.009 0.000 2.547 807 G HA2 0.212 4.174 3.960 0.004 0.000 0.271 807 G HA3 0.212 4.174 3.960 0.004 0.000 0.271 807 G C 1.871 176.770 174.900 -0.001 0.000 1.209 807 G CA 1.732 46.829 45.100 -0.005 0.000 0.959 807 G HN 2.510 nan 8.290 nan 0.000 0.563 808 G N -0.523 108.276 108.800 -0.001 0.000 2.559 808 G HA2 0.210 4.172 3.960 0.004 0.000 0.216 808 G HA3 0.210 4.172 3.960 0.004 0.000 0.216 808 G C 1.797 176.694 174.900 -0.005 0.000 1.126 808 G CA 2.211 47.316 45.100 0.008 0.000 0.778 808 G HN 1.961 nan 8.290 nan 0.000 0.543 809 T N -1.872 112.668 114.554 -0.023 0.000 3.160 809 T HA 0.019 4.372 4.350 0.004 0.000 0.257 809 T C 1.738 176.426 174.700 -0.020 0.000 1.147 809 T CA 0.617 62.699 62.100 -0.029 0.000 1.064 809 T CB -0.162 68.678 68.868 -0.047 0.000 0.949 809 T HN 0.095 nan 8.240 nan 0.000 0.526 810 N N 0.896 119.588 118.700 -0.013 0.000 2.422 810 N HA 0.228 4.970 4.740 0.004 0.000 0.181 810 N C 0.152 175.653 175.510 -0.015 0.000 1.080 810 N CA 0.156 53.199 53.050 -0.011 0.000 0.893 810 N CB -0.079 38.404 38.487 -0.006 0.000 0.973 810 N HN 0.505 nan 8.380 nan 0.000 0.456 811 L N 1.052 122.270 121.223 -0.009 0.000 2.326 811 L HA 0.237 4.580 4.340 0.004 0.000 0.278 811 L C 1.662 178.520 176.870 -0.020 0.000 1.092 811 L CA -0.398 54.433 54.840 -0.015 0.000 0.810 811 L CB 1.325 43.400 42.059 0.026 0.000 1.153 811 L HN -0.086 nan 8.230 nan 0.000 0.439 812 L N 2.964 124.161 121.223 -0.044 0.000 2.083 812 L HA -0.113 4.229 4.340 0.004 0.000 0.209 812 L C -0.397 176.460 176.870 -0.022 0.000 1.083 812 L CA 1.329 56.145 54.840 -0.039 0.000 0.752 812 L CB -1.392 40.632 42.059 -0.060 0.000 0.899 812 L HN 0.603 nan 8.230 nan 0.000 0.433 813 P HA -0.145 nan 4.420 nan 0.000 0.217 813 P C 1.428 178.729 177.300 0.001 0.000 1.151 813 P CA 1.061 64.161 63.100 -0.001 0.000 0.828 813 P CB 0.086 31.795 31.700 0.016 0.000 0.788 814 Q N -0.572 119.232 119.800 0.005 0.000 2.224 814 Q HA -0.106 4.236 4.340 0.004 0.000 0.203 814 Q C 2.287 178.282 176.000 -0.008 0.000 0.970 814 Q CA 1.307 57.110 55.803 -0.000 0.000 0.865 814 Q CB -0.635 28.104 28.738 0.001 0.000 0.922 814 Q HN 0.390 nan 8.270 nan 0.000 0.445 815 Q N -0.739 119.055 119.800 -0.010 0.000 2.172 815 Q HA -0.042 4.300 4.340 0.004 0.000 0.200 815 Q C 1.995 177.991 176.000 -0.007 0.000 0.964 815 Q CA 1.004 56.800 55.803 -0.012 0.000 0.855 815 Q CB -0.105 28.625 28.738 -0.014 0.000 0.918 815 Q HN 0.427 nan 8.270 nan 0.000 0.444 816 A N 0.270 123.086 122.820 -0.005 0.000 1.902 816 A HA -0.202 4.120 4.320 0.004 0.000 0.217 816 A C 2.270 179.857 177.584 0.005 0.000 1.181 816 A CA 1.293 53.329 52.037 -0.001 0.000 0.623 816 A CB -0.891 18.107 19.000 -0.003 0.000 0.818 816 A HN 0.476 nan 8.150 nan 0.000 0.443 817 C N -0.914 118.389 119.300 0.004 0.000 2.440 817 C HA 0.023 4.485 4.460 0.004 0.000 0.278 817 C C 2.591 177.587 174.990 0.010 0.000 1.295 817 C CA 0.881 59.904 59.018 0.009 0.000 1.738 817 C CB -1.442 26.302 27.740 0.007 0.000 1.987 817 C HN 0.621 nan 8.230 nan 0.000 0.492 818 L N 0.109 121.332 121.223 -0.000 0.000 2.201 818 L HA -0.165 4.177 4.340 0.004 0.000 0.212 818 L C 2.665 179.544 176.870 0.014 0.000 1.105 818 L CA 1.302 56.141 54.840 -0.003 0.000 0.775 818 L CB -0.620 41.429 42.059 -0.018 0.000 0.913 818 L HN 0.438 nan 8.230 nan 0.000 0.440 819 Q N -0.664 119.145 119.800 0.015 0.000 2.230 819 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 819 Q C 2.338 178.360 176.000 0.038 0.000 0.963 819 Q CA 0.977 56.794 55.803 0.023 0.000 0.866 819 Q CB -0.021 28.725 28.738 0.013 0.000 0.931 819 Q HN 0.540 nan 8.270 nan 0.000 0.452 820 M N 0.133 119.757 119.600 0.040 0.000 2.106 820 M HA -0.209 4.273 4.480 0.004 0.000 0.259 820 M C 1.601 177.963 176.300 0.103 0.000 1.068 820 M CA 1.543 56.877 55.300 0.056 0.000 1.100 820 M CB -0.215 32.417 32.600 0.053 0.000 1.351 820 M HN 0.228 nan 8.290 nan 0.000 0.404 821 L N -1.077 120.220 121.223 0.123 0.000 2.607 821 L HA 0.248 4.590 4.340 0.004 0.000 0.228 821 L C 1.192 178.202 176.870 0.234 0.000 1.123 821 L CA 0.025 55.007 54.840 0.236 0.000 0.890 821 L CB -0.239 41.886 42.059 0.110 0.000 1.103 821 L HN 0.560 nan 8.230 nan 0.000 0.468 822 G N 1.188 110.063 108.800 0.126 0.000 2.221 822 G HA2 -0.252 3.710 3.960 0.004 0.000 0.265 822 G HA3 -0.252 3.710 3.960 0.004 0.000 0.265 822 G C 0.528 175.474 174.900 0.077 0.000 1.041 822 G CA 0.438 45.597 45.100 0.097 0.000 0.807 822 G HN 0.396 nan 8.290 nan 0.000 0.502 823 V N -3.673 116.269 119.914 0.047 0.000 3.166 823 V HA 0.483 4.605 4.120 0.004 0.000 0.332 823 V C 0.634 176.724 176.094 -0.007 0.000 1.434 823 V CA 0.327 62.635 62.300 0.013 0.000 1.121 823 V CB 0.805 32.619 31.823 -0.016 0.000 1.062 823 V HN 0.432 nan 8.190 nan 0.000 0.489 824 Q N 1.818 121.618 119.800 0.000 0.000 2.373 824 Q HA 0.492 4.834 4.340 0.004 0.000 0.255 824 Q C 0.814 176.807 176.000 -0.011 0.000 0.980 824 Q CA 1.753 57.550 55.803 -0.009 0.000 0.882 824 Q CB 1.221 29.957 28.738 -0.004 0.000 1.249 824 Q HN 1.131 nan 8.270 nan 0.000 0.438 825 G N 1.857 110.646 108.800 -0.018 0.000 2.645 825 G HA2 -0.159 3.804 3.960 0.004 0.000 0.246 825 G HA3 -0.159 3.804 3.960 0.004 0.000 0.246 825 G C -0.727 174.161 174.900 -0.020 0.000 1.322 825 G CA -0.171 44.920 45.100 -0.015 0.000 0.898 825 G HN 1.009 nan 8.290 nan 0.000 0.573 826 A N -1.483 121.332 122.820 -0.008 0.000 2.282 826 A HA 0.641 4.963 4.320 0.004 0.000 0.319 826 A C 0.365 177.954 177.584 0.007 0.000 1.121 826 A CA 0.544 52.576 52.037 -0.009 0.000 0.836 826 A CB 1.492 20.503 19.000 0.019 0.000 1.146 826 A HN 2.086 nan 8.150 nan 0.000 0.494 827 C N 1.573 120.878 119.300 0.007 0.000 2.255 827 C HA 0.480 4.942 4.460 0.004 0.000 0.326 827 C C 1.341 176.360 174.990 0.049 0.000 1.258 827 C CA -0.722 58.310 59.018 0.023 0.000 1.676 827 C CB -0.766 26.982 27.740 0.013 0.000 2.314 827 C HN 0.995 nan 8.230 nan 0.000 0.509 828 K N 2.073 122.502 120.400 0.049 0.000 2.076 828 K HA -0.037 4.285 4.320 0.004 0.000 0.204 828 K C 1.491 178.125 176.600 0.056 0.000 1.051 828 K CA 1.484 57.807 56.287 0.060 0.000 0.949 828 K CB 0.088 32.615 32.500 0.045 0.000 0.726 828 K HN 0.672 nan 8.250 nan 0.000 0.443 829 D N 0.654 121.079 120.400 0.042 0.000 2.084 829 D HA -0.125 4.518 4.640 0.004 0.000 0.196 829 D C 0.327 176.653 176.300 0.042 0.000 0.985 829 D CA 1.133 55.155 54.000 0.037 0.000 0.826 829 D CB -0.174 40.643 40.800 0.029 0.000 0.978 829 D HN 0.071 nan 8.370 nan 0.000 0.456 830 N N 0.725 119.450 118.700 0.041 0.000 2.746 830 N HA 0.220 4.962 4.740 0.004 0.000 0.250 830 N C -2.882 172.653 175.510 0.041 0.000 1.146 830 N CA -1.749 51.325 53.050 0.040 0.000 0.828 830 N CB 1.378 39.883 38.487 0.030 0.000 1.158 830 N HN -0.264 nan 8.380 nan 0.000 0.519 831 P HA 0.212 nan 4.420 nan 0.000 0.263 831 P C 0.792 178.090 177.300 -0.003 0.000 1.195 831 P CA 0.573 63.706 63.100 0.055 0.000 0.762 831 P CB 0.790 32.595 31.700 0.175 0.000 0.799 832 G N 2.895 111.659 108.800 -0.061 0.000 2.232 832 G HA2 -0.279 3.684 3.960 0.004 0.000 0.226 832 G HA3 -0.279 3.684 3.960 0.004 0.000 0.226 832 G C 1.203 176.076 174.900 -0.044 0.000 0.996 832 G CA 0.406 45.462 45.100 -0.072 0.000 0.626 832 G HN 0.506 nan 8.290 nan 0.000 0.509 833 E N 1.380 121.567 120.200 -0.021 0.000 2.085 833 E HA -0.107 4.245 4.350 0.004 0.000 0.194 833 E C 2.282 178.872 176.600 -0.017 0.000 0.994 833 E CA 2.172 58.567 56.400 -0.009 0.000 0.801 833 E CB -0.271 29.434 29.700 0.008 0.000 0.743 833 E HN 0.548 nan 8.360 nan 0.000 0.453 834 N N 0.041 118.726 118.700 -0.026 0.000 2.106 834 N HA -0.094 4.649 4.740 0.004 0.000 0.188 834 N C 1.609 177.087 175.510 -0.054 0.000 1.029 834 N CA 1.683 54.714 53.050 -0.031 0.000 0.848 834 N CB -0.776 37.693 38.487 -0.031 0.000 1.007 834 N HN 0.286 nan 8.380 nan 0.000 0.423 835 A N 1.277 124.057 122.820 -0.067 0.000 1.930 835 A HA -0.065 4.257 4.320 0.004 0.000 0.217 835 A C 2.242 179.786 177.584 -0.066 0.000 1.175 835 A CA 1.015 53.006 52.037 -0.077 0.000 0.627 835 A CB -0.352 18.595 19.000 -0.089 0.000 0.815 835 A HN 0.187 nan 8.150 nan 0.000 0.443 836 R N -1.206 119.262 120.500 -0.053 0.000 2.092 836 R HA -0.154 4.189 4.340 0.004 0.000 0.231 836 R C 2.452 178.719 176.300 -0.056 0.000 1.119 836 R CA 1.605 57.679 56.100 -0.043 0.000 0.970 836 R CB -0.177 30.106 30.300 -0.028 0.000 0.864 836 R HN 0.627 nan 8.270 nan 0.000 0.440 837 Q N 0.814 120.576 119.800 -0.063 0.000 2.119 837 Q HA -0.122 4.220 4.340 0.004 0.000 0.201 837 Q C 1.800 177.694 176.000 -0.177 0.000 0.972 837 Q CA 1.230 56.973 55.803 -0.100 0.000 0.847 837 Q CB -0.147 28.556 28.738 -0.059 0.000 0.903 837 Q HN 0.217 nan 8.270 nan 0.000 0.433 838 L N -0.181 120.961 121.223 -0.135 0.000 2.156 838 L HA 0.150 4.492 4.340 0.004 0.000 0.208 838 L C 1.964 178.772 176.870 -0.102 0.000 1.095 838 L CA 1.842 56.598 54.840 -0.140 0.000 0.770 838 L CB -0.827 41.167 42.059 -0.108 0.000 0.914 838 L HN 0.231 nan 8.230 nan 0.000 0.439 839 A N -0.519 122.257 122.820 -0.073 0.000 1.929 839 A HA -0.147 4.175 4.320 0.004 0.000 0.216 839 A C 2.403 179.959 177.584 -0.047 0.000 1.176 839 A CA 1.331 53.348 52.037 -0.033 0.000 0.628 839 A CB -0.443 18.544 19.000 -0.021 0.000 0.816 839 A HN 0.450 nan 8.150 nan 0.000 0.444 840 R N -0.671 119.783 120.500 -0.078 0.000 2.092 840 R HA -0.002 4.340 4.340 0.004 0.000 0.231 840 R C 1.855 178.083 176.300 -0.120 0.000 1.119 840 R CA 1.477 57.528 56.100 -0.082 0.000 0.970 840 R CB -0.403 29.849 30.300 -0.080 0.000 0.864 840 R HN 0.555 nan 8.270 nan 0.000 0.440 841 I N -0.022 120.427 120.570 -0.203 0.000 2.353 841 I HA -0.209 3.963 4.170 0.004 0.000 0.248 841 I C 2.116 178.167 176.117 -0.111 0.000 1.119 841 I CA 0.824 61.976 61.300 -0.247 0.000 1.417 841 I CB -0.019 37.731 38.000 -0.418 0.000 1.078 841 I HN -0.044 nan 8.210 nan 0.000 0.421 842 V N -0.190 119.688 119.914 -0.061 0.000 2.427 842 V HA -0.330 3.792 4.120 0.004 0.000 0.248 842 V C 2.490 178.579 176.094 -0.010 0.000 1.051 842 V CA 1.792 64.090 62.300 -0.003 0.000 1.048 842 V CB -0.323 31.543 31.823 0.072 0.000 0.666 842 V HN 0.635 nan 8.190 nan 0.000 0.456 843 C N 0.589 119.880 119.300 -0.016 0.000 2.466 843 C HA 0.025 4.487 4.460 0.004 0.000 0.278 843 C C 2.940 177.923 174.990 -0.011 0.000 1.288 843 C CA 0.858 59.871 59.018 -0.008 0.000 1.722 843 C CB -1.375 26.361 27.740 -0.008 0.000 2.017 843 C HN 0.615 nan 8.230 nan 0.000 0.488 844 G N -0.675 108.112 108.800 -0.020 0.000 2.422 844 G HA2 -0.115 3.847 3.960 0.004 0.000 0.218 844 G HA3 -0.115 3.847 3.960 0.004 0.000 0.218 844 G C 1.735 176.634 174.900 -0.001 0.000 1.140 844 G CA 1.582 46.677 45.100 -0.009 0.000 0.775 844 G HN 0.553 nan 8.290 nan 0.000 0.545 845 T N 0.448 114.997 114.554 -0.009 0.000 2.978 845 T HA 0.016 4.368 4.350 0.004 0.000 0.262 845 T C 2.497 177.194 174.700 -0.005 0.000 1.063 845 T CA 0.596 62.694 62.100 -0.003 0.000 1.140 845 T CB 0.069 68.931 68.868 -0.011 0.000 0.886 845 T HN 0.050 nan 8.240 nan 0.000 0.470 846 V N 1.887 121.797 119.914 -0.008 0.000 2.343 846 V HA -0.167 3.956 4.120 0.004 0.000 0.247 846 V C 2.437 178.550 176.094 0.030 0.000 1.051 846 V CA 1.716 64.017 62.300 0.002 0.000 1.036 846 V CB -0.502 31.324 31.823 0.004 0.000 0.654 846 V HN 0.487 nan 8.190 nan 0.000 0.451 847 M N -0.419 119.191 119.600 0.016 0.000 2.279 847 M HA -0.128 4.354 4.480 0.004 0.000 0.264 847 M C 2.036 178.345 176.300 0.015 0.000 1.062 847 M CA 1.848 57.154 55.300 0.009 0.000 1.099 847 M CB -0.209 32.383 32.600 -0.015 0.000 1.394 847 M HN 0.366 nan 8.290 nan 0.000 0.426 848 A N -0.050 122.782 122.820 0.021 0.000 1.873 848 A HA -0.019 4.303 4.320 0.004 0.000 0.215 848 A C 2.232 179.848 177.584 0.052 0.000 1.186 848 A CA 1.686 53.739 52.037 0.026 0.000 0.616 848 A CB -1.522 17.492 19.000 0.024 0.000 0.823 848 A HN 0.593 nan 8.150 nan 0.000 0.442 849 G N -0.735 108.116 108.800 0.086 0.000 2.443 849 G HA2 -0.107 3.856 3.960 0.004 0.000 0.219 849 G HA3 -0.107 3.856 3.960 0.004 0.000 0.219 849 G C 1.375 176.446 174.900 0.285 0.000 1.131 849 G CA 0.852 46.090 45.100 0.229 0.000 0.775 849 G HN 0.480 nan 8.290 nan 0.000 0.547 850 E N 0.504 120.785 120.200 0.135 0.000 2.046 850 E HA -0.002 4.350 4.350 0.004 0.000 0.190 850 E C 2.697 179.288 176.600 -0.016 0.000 0.982 850 E CA 0.282 56.704 56.400 0.036 0.000 0.800 850 E CB -0.401 29.318 29.700 0.031 0.000 0.756 850 E HN 0.399 nan 8.360 nan 0.000 0.449 851 L N 0.744 121.965 121.223 -0.003 0.000 2.013 851 L HA -0.233 4.109 4.340 0.004 0.000 0.212 851 L C 2.738 179.592 176.870 -0.027 0.000 1.073 851 L CA 1.380 56.210 54.840 -0.017 0.000 0.753 851 L CB -0.436 41.616 42.059 -0.010 0.000 0.890 851 L HN 0.097 nan 8.230 nan 0.000 0.432 852 S N -0.478 115.213 115.700 -0.014 0.000 2.345 852 S HA -0.131 4.342 4.470 0.004 0.000 0.219 852 S C 1.828 176.383 174.600 -0.075 0.000 1.031 852 S CA 0.974 59.157 58.200 -0.029 0.000 0.984 852 S CB -0.213 62.990 63.200 0.005 0.000 0.874 852 S HN 0.262 nan 8.310 nan 0.000 0.451 853 L N 1.995 123.151 121.223 -0.112 0.000 2.012 853 L HA 0.008 4.351 4.340 0.004 0.000 0.210 853 L C 2.174 178.942 176.870 -0.171 0.000 1.073 853 L CA 1.972 56.681 54.840 -0.218 0.000 0.748 853 L CB -0.751 40.974 42.059 -0.557 0.000 0.891 853 L HN 0.313 nan 8.230 nan 0.000 0.431 854 M N -0.893 118.625 119.600 -0.137 0.000 2.229 854 M HA -0.084 4.399 4.480 0.004 0.000 0.264 854 M C 2.337 178.600 176.300 -0.061 0.000 1.063 854 M CA 1.499 56.746 55.300 -0.089 0.000 1.114 854 M CB -1.538 31.024 32.600 -0.064 0.000 1.387 854 M HN 0.452 nan 8.290 nan 0.000 0.420 855 A N 0.264 123.047 122.820 -0.062 0.000 1.898 855 A HA 0.056 4.379 4.320 0.004 0.000 0.216 855 A C 2.420 179.969 177.584 -0.058 0.000 1.181 855 A CA 1.849 53.859 52.037 -0.046 0.000 0.620 855 A CB -0.770 18.204 19.000 -0.043 0.000 0.819 855 A HN 0.458 nan 8.150 nan 0.000 0.442 856 A N -0.365 122.378 122.820 -0.127 0.000 1.969 856 A HA 0.044 4.366 4.320 0.004 0.000 0.218 856 A C 2.106 179.653 177.584 -0.062 0.000 1.169 856 A CA 1.361 53.254 52.037 -0.239 0.000 0.635 856 A CB -0.507 18.278 19.000 -0.359 0.000 0.810 856 A HN 0.466 nan 8.150 nan 0.000 0.445 857 L N -1.061 120.136 121.223 -0.043 0.000 2.156 857 L HA -0.076 4.266 4.340 0.004 0.000 0.208 857 L C 2.969 179.854 176.870 0.026 0.000 1.095 857 L CA 0.846 55.685 54.840 -0.000 0.000 0.770 857 L CB -0.433 41.608 42.059 -0.031 0.000 0.914 857 L HN 0.398 nan 8.230 nan 0.000 0.439 858 A N 0.091 122.921 122.820 0.016 0.000 1.968 858 A HA 0.002 4.325 4.320 0.004 0.000 0.217 858 A C 2.335 179.948 177.584 0.048 0.000 1.169 858 A CA 1.378 53.429 52.037 0.023 0.000 0.638 858 A CB -0.450 18.556 19.000 0.010 0.000 0.812 858 A HN 0.350 nan 8.150 nan 0.000 0.446 859 A N -1.914 120.961 122.820 0.092 0.000 2.238 859 A HA 0.424 4.747 4.320 0.004 0.000 0.208 859 A C 1.662 179.315 177.584 0.115 0.000 1.177 859 A CA 1.180 53.293 52.037 0.126 0.000 0.804 859 A CB -0.734 18.387 19.000 0.201 0.000 0.823 859 A HN 1.795 nan 8.150 nan 0.000 0.482 860 G N -1.251 107.613 108.800 0.108 0.000 2.159 860 G HA2 -0.189 3.773 3.960 0.004 0.000 0.227 860 G HA3 -0.189 3.773 3.960 0.004 0.000 0.227 860 G C -0.023 174.894 174.900 0.028 0.000 0.986 860 G CA 0.055 45.178 45.100 0.037 0.000 0.651 860 G HN 0.728 nan 8.290 nan 0.000 0.523 861 H N 0.054 119.118 119.070 -0.011 0.000 2.848 861 H HA 0.384 4.942 4.556 0.003 0.000 0.317 861 H C 1.040 176.360 175.328 -0.013 0.000 1.046 861 H CA 0.449 56.490 56.048 -0.011 0.000 1.470 861 H CB 1.101 30.857 29.762 -0.011 0.000 1.483 861 H HN 0.172 nan 8.280 nan 0.000 0.548 862 L N 3.140 124.415 121.223 0.087 0.000 2.731 862 L HA 0.168 4.511 4.340 0.004 0.000 0.240 862 L C 0.050 176.945 176.870 0.041 0.000 1.120 862 L CA 0.209 55.077 54.840 0.047 0.000 0.913 862 L CB 0.705 42.776 42.059 0.020 0.000 1.213 862 L HN 0.245 nan 8.230 nan 0.000 0.515 863 V N -1.044 118.905 119.914 0.059 0.000 2.962 863 V HA 0.324 4.447 4.120 0.004 0.000 0.313 863 V C -0.077 176.057 176.094 0.068 0.000 1.099 863 V CA -1.388 60.940 62.300 0.046 0.000 0.971 863 V CB 2.443 34.283 31.823 0.029 0.000 1.028 863 V HN -0.006 nan 8.190 nan 0.000 0.430 864 K N 1.347 121.774 120.400 0.045 0.000 2.451 864 K HA 0.375 4.697 4.320 0.004 0.000 0.280 864 K C -0.009 176.624 176.600 0.055 0.000 1.020 864 K CA 0.194 56.507 56.287 0.045 0.000 1.008 864 K CB 0.737 33.253 32.500 0.026 0.000 0.917 864 K HN 0.679 nan 8.250 nan 0.000 0.478 865 S N 0.000 115.744 115.700 0.074 0.000 2.498 865 S HA 0.000 4.472 4.470 0.004 0.000 0.327 865 S CA 0.000 58.241 58.200 0.069 0.000 1.107 865 S CB 0.000 63.267 63.200 0.112 0.000 0.593 865 S HN 0.000 nan 8.310 nan 0.000 0.517