REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2q6c_1_D DATA FIRST_RESID 442 DATA SEQUENCE PRPNEECLQX XXXXXXGAKF LSDAEIIQLV NAKHIPAYKL ETLIETHERG DATA SEQUENCE VSIRRQLLSK KLSEPSSLQY LPYRDYNYSL VMGACCENVI GYMPIPVGVA DATA SEQUENCE GPLCLDEKEF QVPMATTEGC LVASTNRGCR AIGLGGGASS RVLADGMTRG DATA SEQUENCE PVVRLPRACD SAEVKAWLET SEGFAVIKEA FDSTSRFARL QKLHTSIAGR DATA SEQUENCE NLYIRFQSRS GDAMGMNMIS KGTEKALSKL HEYFPEMQIL AVSGNYCTDK DATA SEQUENCE KPAAINWIEG RGKSVVCEAV IPAKVVREVL KTTTEAMIEV NINKNLVGSA DATA SEQUENCE MAGSIGGYNA HAANIVTAIY IACGQDAAQN VGSSNCITLM EASGPTNEDL DATA SEQUENCE YISCTMPSIE IGTVGGGTNL LPQQACLQML GVQGACKDNP GENARQLARI DATA SEQUENCE VCGTVMAGEL SLMAALAAGH 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 442 P HA 0.000 nan 4.420 nan 0.000 0.216 442 P C 0.000 177.294 177.300 -0.009 0.000 1.155 442 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 442 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 443 R N 1.911 122.403 120.500 -0.013 0.000 2.543 443 R HA 0.664 5.004 4.340 0.000 0.000 0.268 443 R C -2.074 174.212 176.300 -0.024 0.000 1.067 443 R CA -1.444 54.646 56.100 -0.016 0.000 1.142 443 R CB 0.230 30.519 30.300 -0.017 0.000 1.110 443 R HN 0.256 nan 8.270 nan 0.000 0.549 444 P HA 0.116 nan 4.420 nan 0.000 0.272 444 P C -0.368 176.897 177.300 -0.058 0.000 1.230 444 P CA -0.349 62.736 63.100 -0.025 0.000 0.788 444 P CB 0.547 32.242 31.700 -0.008 0.000 0.949 445 N N 0.421 119.068 118.700 -0.089 0.000 2.550 445 N HA -0.086 4.654 4.740 0.000 0.000 0.186 445 N C 1.203 176.596 175.510 -0.194 0.000 1.110 445 N CA 0.650 53.549 53.050 -0.252 0.000 0.912 445 N CB -0.257 37.918 38.487 -0.521 0.000 0.968 445 N HN 0.429 nan 8.380 nan 0.000 0.448 446 E N 0.824 120.998 120.200 -0.043 0.000 2.072 446 E HA -0.052 4.298 4.350 0.000 0.000 0.191 446 E C 1.258 177.850 176.600 -0.014 0.000 0.985 446 E CA 0.827 57.232 56.400 0.009 0.000 0.801 446 E CB -0.014 29.702 29.700 0.027 0.000 0.750 446 E HN 0.349 nan 8.360 nan 0.000 0.452 447 E N -0.975 119.209 120.200 -0.027 0.000 2.476 447 E HA -0.007 4.343 4.350 0.000 0.000 0.191 447 E C 0.396 176.975 176.600 -0.035 0.000 1.064 447 E CA -0.086 56.299 56.400 -0.025 0.000 0.866 447 E CB 0.089 29.776 29.700 -0.021 0.000 0.952 447 E HN 0.252 nan 8.360 nan 0.000 0.492 448 C N -0.036 119.227 119.300 -0.062 0.000 2.696 448 C HA 0.195 4.655 4.460 0.000 0.000 0.264 448 C C 2.131 177.086 174.990 -0.058 0.000 1.288 448 C CA -0.285 58.692 59.018 -0.068 0.000 1.717 448 C CB -0.704 26.966 27.740 -0.116 0.000 1.893 448 C HN 0.430 nan 8.230 nan 0.000 0.577 449 L N 0.613 121.809 121.223 -0.046 0.000 2.291 449 L HA -0.089 4.251 4.340 0.000 0.000 0.214 449 L C 1.298 178.167 176.870 -0.001 0.000 1.120 449 L CA 1.002 55.833 54.840 -0.016 0.000 0.799 449 L CB -0.396 41.671 42.059 0.014 0.000 0.925 449 L HN 0.437 nan 8.230 nan 0.000 0.446 459 A N 0.497 123.275 122.820 -0.069 0.000 1.930 459 A HA 0.244 4.564 4.320 0.000 0.000 0.215 459 A C 2.024 179.531 177.584 -0.129 0.000 1.176 459 A CA 2.264 54.253 52.037 -0.079 0.000 0.632 459 A CB -0.395 18.553 19.000 -0.086 0.000 0.819 459 A HN 0.374 nan 8.150 nan 0.000 0.445 460 K N -1.033 119.200 120.400 -0.277 0.000 2.147 460 K HA -0.112 4.208 4.320 0.000 0.000 0.205 460 K C 1.427 177.856 176.600 -0.285 0.000 1.049 460 K CA 1.550 57.632 56.287 -0.341 0.000 0.936 460 K CB -0.287 31.907 32.500 -0.511 0.000 0.722 460 K HN 0.541 nan 8.250 nan 0.000 0.446 461 F N 0.933 120.875 119.950 -0.012 0.000 2.293 461 F HA 0.020 4.547 4.527 0.000 0.000 0.297 461 F C 1.077 176.868 175.800 -0.016 0.000 1.089 461 F CA -0.242 57.751 58.000 -0.012 0.000 1.377 461 F CB -0.022 38.971 39.000 -0.013 0.000 1.051 461 F HN -0.121 nan 8.300 nan 0.000 0.511 462 L N 0.043 121.343 121.223 0.128 0.000 2.475 462 L HA 0.156 4.496 4.340 0.000 0.000 0.250 462 L C 0.813 177.700 176.870 0.027 0.000 1.224 462 L CA -0.484 54.392 54.840 0.060 0.000 0.821 462 L CB 0.434 42.509 42.059 0.027 0.000 1.141 462 L HN 0.032 nan 8.230 nan 0.000 0.494 463 S N -1.906 113.802 115.700 0.012 0.000 2.747 463 S HA 0.297 4.767 4.470 0.000 0.000 0.300 463 S C 0.162 174.757 174.600 -0.008 0.000 1.121 463 S CA -0.809 57.393 58.200 0.004 0.000 0.995 463 S CB 1.626 64.829 63.200 0.006 0.000 1.113 463 S HN 0.531 nan 8.310 nan 0.000 0.547 464 D N 1.274 121.669 120.400 -0.007 0.000 2.097 464 D HA 0.050 4.690 4.640 0.000 0.000 0.197 464 D C 2.140 178.430 176.300 -0.017 0.000 0.984 464 D CA 1.840 55.832 54.000 -0.013 0.000 0.826 464 D CB -0.839 39.956 40.800 -0.007 0.000 0.973 464 D HN 0.698 nan 8.370 nan 0.000 0.460 465 A N 0.454 123.267 122.820 -0.013 0.000 2.070 465 A HA -0.173 4.147 4.320 0.000 0.000 0.220 465 A C 2.024 179.596 177.584 -0.020 0.000 1.159 465 A CA 1.392 53.420 52.037 -0.015 0.000 0.656 465 A CB -0.380 18.614 19.000 -0.010 0.000 0.800 465 A HN 0.066 nan 8.150 nan 0.000 0.453 466 E N -0.216 119.970 120.200 -0.023 0.000 2.072 466 E HA -0.060 4.290 4.350 0.000 0.000 0.190 466 E C 1.829 178.404 176.600 -0.042 0.000 0.982 466 E CA 0.834 57.214 56.400 -0.035 0.000 0.803 466 E CB -0.103 29.578 29.700 -0.032 0.000 0.755 466 E HN 0.547 nan 8.360 nan 0.000 0.453 467 I N 0.389 120.938 120.570 -0.035 0.000 2.315 467 I HA -0.197 3.974 4.170 0.000 0.000 0.248 467 I C 2.047 178.146 176.117 -0.030 0.000 1.117 467 I CA 1.179 62.457 61.300 -0.036 0.000 1.404 467 I CB -0.652 37.326 38.000 -0.036 0.000 1.071 467 I HN 0.170 nan 8.210 nan 0.000 0.419 468 I N 0.225 120.780 120.570 -0.026 0.000 2.439 468 I HA -0.213 3.957 4.170 0.000 0.000 0.251 468 I C 2.429 178.540 176.117 -0.011 0.000 1.139 468 I CA 0.818 62.107 61.300 -0.019 0.000 1.438 468 I CB -0.326 37.661 38.000 -0.022 0.000 1.085 468 I HN 0.223 nan 8.210 nan 0.000 0.427 469 Q N 0.081 119.872 119.800 -0.015 0.000 2.435 469 Q HA -0.029 4.312 4.340 0.000 0.000 0.207 469 Q C 1.981 177.984 176.000 0.004 0.000 0.956 469 Q CA 0.981 56.780 55.803 -0.007 0.000 0.917 469 Q CB 0.246 28.974 28.738 -0.017 0.000 0.997 469 Q HN 0.440 nan 8.270 nan 0.000 0.497 470 L N -1.013 120.204 121.223 -0.010 0.000 2.477 470 L HA -0.022 4.318 4.340 0.000 0.000 0.220 470 L C 1.980 178.884 176.870 0.057 0.000 1.106 470 L CA 0.458 55.308 54.840 0.018 0.000 0.851 470 L CB 0.276 42.307 42.059 -0.047 0.000 0.994 470 L HN -0.077 nan 8.230 nan 0.000 0.462 471 V N -0.478 119.452 119.914 0.026 0.000 2.407 471 V HA -0.180 3.940 4.120 0.000 0.000 0.245 471 V C 1.823 177.936 176.094 0.031 0.000 1.041 471 V CA 1.810 64.125 62.300 0.025 0.000 1.040 471 V CB -0.523 31.305 31.823 0.008 0.000 0.671 471 V HN 0.502 nan 8.190 nan 0.000 0.455 472 N N 0.689 119.407 118.700 0.029 0.000 2.250 472 N HA -0.029 4.711 4.740 0.000 0.000 0.181 472 N C 1.764 177.297 175.510 0.038 0.000 1.017 472 N CA 1.115 54.180 53.050 0.026 0.000 0.866 472 N CB -0.294 38.203 38.487 0.018 0.000 0.985 472 N HN 0.436 nan 8.380 nan 0.000 0.429 473 A N 1.039 123.898 122.820 0.065 0.000 2.167 473 A HA -0.012 4.308 4.320 0.000 0.000 0.214 473 A C 0.410 178.033 177.584 0.064 0.000 1.151 473 A CA 0.554 52.644 52.037 0.088 0.000 0.735 473 A CB -0.120 18.985 19.000 0.174 0.000 0.802 473 A HN 0.237 nan 8.150 nan 0.000 0.467 474 K N -1.154 119.287 120.400 0.069 0.000 3.167 474 K HA -0.215 4.105 4.320 0.000 0.000 0.272 474 K C 0.257 176.859 176.600 0.004 0.000 1.137 474 K CA 0.841 57.147 56.287 0.031 0.000 0.800 474 K CB -2.230 30.270 32.500 0.000 0.000 1.253 474 K HN 0.768 nan 8.250 nan 0.000 0.497 475 H N -0.005 119.060 119.070 -0.009 0.000 2.307 475 H HA 0.084 4.640 4.556 0.000 0.000 0.303 475 H C 1.184 176.500 175.328 -0.020 0.000 1.073 475 H CA 1.265 57.306 56.048 -0.012 0.000 1.338 475 H CB 0.271 30.025 29.762 -0.013 0.000 1.389 475 H HN 0.335 nan 8.280 nan 0.000 0.503 476 I N 1.308 121.947 120.570 0.114 0.000 2.525 476 I HA 0.246 4.416 4.170 0.000 0.000 0.301 476 I C -2.109 174.007 176.117 -0.001 0.000 0.992 476 I CA -2.432 58.882 61.300 0.023 0.000 1.162 476 I CB 2.117 40.115 38.000 -0.005 0.000 1.332 476 I HN -0.073 nan 8.210 nan 0.000 0.458 477 P HA 0.164 nan 4.420 nan 0.000 0.288 477 P C -0.588 176.704 177.300 -0.012 0.000 1.291 477 P CA -0.279 62.812 63.100 -0.014 0.000 0.766 477 P CB 0.500 32.158 31.700 -0.070 0.000 1.242 478 A N -0.824 122.053 122.820 0.096 0.000 2.348 478 A HA 0.093 4.413 4.320 0.000 0.000 0.224 478 A C 0.470 178.140 177.584 0.144 0.000 1.227 478 A CA 0.271 52.366 52.037 0.097 0.000 0.885 478 A CB -0.940 18.123 19.000 0.104 0.000 0.933 478 A HN 0.655 nan 8.150 nan 0.000 0.506 479 Y N -2.955 117.341 120.300 -0.006 0.000 2.719 479 Y HA 0.508 5.058 4.550 0.000 0.000 0.251 479 Y C 0.865 176.759 175.900 -0.009 0.000 1.159 479 Y CA -0.824 57.272 58.100 -0.008 0.000 1.166 479 Y CB -0.133 38.325 38.460 -0.004 0.000 1.219 479 Y HN 0.021 nan 8.280 nan 0.000 0.551 480 K N 0.472 120.709 120.400 -0.270 0.000 2.354 480 K HA 0.278 4.598 4.320 0.000 0.000 0.194 480 K C 1.215 177.746 176.600 -0.115 0.000 1.045 480 K CA 0.325 56.465 56.287 -0.244 0.000 1.026 480 K CB 0.402 32.740 32.500 -0.270 0.000 0.866 480 K HN 0.432 nan 8.250 nan 0.000 0.530 481 L N 0.752 121.928 121.223 -0.079 0.000 2.313 481 L HA -0.070 4.270 4.340 0.000 0.000 0.214 481 L C 1.642 178.475 176.870 -0.061 0.000 1.119 481 L CA 0.905 55.706 54.840 -0.064 0.000 0.809 481 L CB -0.266 41.761 42.059 -0.053 0.000 0.933 481 L HN 0.069 nan 8.230 nan 0.000 0.449 482 E N 0.022 120.198 120.200 -0.040 0.000 2.110 482 E HA -0.155 4.195 4.350 0.000 0.000 0.193 482 E C 2.073 178.638 176.600 -0.058 0.000 0.988 482 E CA 1.871 58.249 56.400 -0.037 0.000 0.804 482 E CB -0.101 29.601 29.700 0.004 0.000 0.745 482 E HN 0.362 nan 8.360 nan 0.000 0.458 483 T N -0.029 114.496 114.554 -0.048 0.000 3.010 483 T HA 0.052 4.402 4.350 0.000 0.000 0.252 483 T C 1.698 176.356 174.700 -0.069 0.000 1.047 483 T CA 0.150 62.220 62.100 -0.049 0.000 1.140 483 T CB -0.063 68.788 68.868 -0.027 0.000 0.885 483 T HN -0.032 nan 8.240 nan 0.000 0.464 484 L N 0.624 121.803 121.223 -0.072 0.000 2.109 484 L HA 0.248 4.588 4.340 0.000 0.000 0.207 484 L C 0.585 177.403 176.870 -0.087 0.000 1.086 484 L CA 1.038 55.835 54.840 -0.072 0.000 0.760 484 L CB -0.355 41.663 42.059 -0.068 0.000 0.910 484 L HN 0.237 nan 8.230 nan 0.000 0.437 485 I N -0.401 120.107 120.570 -0.103 0.000 2.496 485 I HA -0.025 4.146 4.170 0.000 0.000 0.285 485 I C 1.183 177.206 176.117 -0.157 0.000 1.080 485 I CA -0.086 61.144 61.300 -0.118 0.000 1.404 485 I CB 1.005 38.937 38.000 -0.114 0.000 1.403 485 I HN 0.057 nan 8.210 nan 0.000 0.539 486 E N 2.360 122.481 120.200 -0.132 0.000 2.038 486 E HA -0.047 4.303 4.350 0.000 0.000 0.190 486 E C 0.806 177.338 176.600 -0.114 0.000 0.967 486 E CA 0.722 57.050 56.400 -0.119 0.000 0.816 486 E CB 0.022 29.674 29.700 -0.079 0.000 0.784 486 E HN 0.638 nan 8.360 nan 0.000 0.456 487 T N -0.006 114.519 114.554 -0.049 0.000 2.799 487 T HA -0.006 4.344 4.350 0.000 0.000 0.296 487 T C 0.404 175.118 174.700 0.024 0.000 0.947 487 T CA -0.084 62.043 62.100 0.044 0.000 1.141 487 T CB 0.275 69.168 68.868 0.041 0.000 0.891 487 T HN 0.145 nan 8.240 nan 0.000 0.533 488 H N 2.559 121.648 119.070 0.031 0.000 2.428 488 H HA 0.074 4.631 4.556 0.000 0.000 0.296 488 H C 2.113 177.424 175.328 -0.028 0.000 1.062 488 H CA 1.659 57.719 56.048 0.019 0.000 1.350 488 H CB 0.190 30.003 29.762 0.085 0.000 1.403 488 H HN 0.786 nan 8.280 nan 0.000 0.533 489 E N 0.806 121.114 120.200 0.181 0.000 2.106 489 E HA -0.170 4.180 4.350 0.000 0.000 0.192 489 E C 2.219 178.883 176.600 0.106 0.000 0.984 489 E CA 0.474 56.968 56.400 0.157 0.000 0.806 489 E CB 0.135 29.987 29.700 0.253 0.000 0.750 489 E HN 0.315 nan 8.360 nan 0.000 0.458 490 R N -0.421 120.119 120.500 0.067 0.000 2.115 490 R HA -0.068 4.272 4.340 0.000 0.000 0.226 490 R C 2.259 178.544 176.300 -0.024 0.000 1.100 490 R CA 1.087 57.207 56.100 0.033 0.000 0.980 490 R CB -0.264 30.041 30.300 0.010 0.000 0.875 490 R HN 0.224 nan 8.270 nan 0.000 0.445 491 G N -0.137 108.626 108.800 -0.062 0.000 2.418 491 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 491 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 491 G C 1.320 176.151 174.900 -0.115 0.000 1.158 491 G CA 0.720 45.762 45.100 -0.096 0.000 0.771 491 G HN 0.200 nan 8.290 nan 0.000 0.545 492 V N 0.689 120.510 119.914 -0.155 0.000 2.548 492 V HA -0.133 3.987 4.120 0.000 0.000 0.249 492 V C 2.981 178.940 176.094 -0.225 0.000 1.055 492 V CA 2.014 64.188 62.300 -0.210 0.000 1.065 492 V CB -0.015 31.605 31.823 -0.340 0.000 0.681 492 V HN 0.482 nan 8.190 nan 0.000 0.462 493 S N -0.138 115.474 115.700 -0.146 0.000 2.368 493 S HA -0.115 4.355 4.470 0.000 0.000 0.224 493 S C 1.918 176.427 174.600 -0.152 0.000 1.029 493 S CA 1.516 59.605 58.200 -0.185 0.000 0.988 493 S CB -0.287 62.935 63.200 0.036 0.000 0.838 493 S HN 0.522 nan 8.310 nan 0.000 0.462 494 I N 0.946 121.458 120.570 -0.097 0.000 2.315 494 I HA -0.087 4.083 4.170 0.000 0.000 0.248 494 I C 2.817 178.881 176.117 -0.089 0.000 1.117 494 I CA 1.026 62.279 61.300 -0.079 0.000 1.404 494 I CB -0.288 37.676 38.000 -0.060 0.000 1.071 494 I HN 0.267 nan 8.210 nan 0.000 0.419 495 R N 0.918 121.356 120.500 -0.105 0.000 2.096 495 R HA -0.136 4.204 4.340 0.000 0.000 0.235 495 R C 2.431 178.665 176.300 -0.109 0.000 1.127 495 R CA 1.342 57.386 56.100 -0.094 0.000 0.968 495 R CB -0.033 30.212 30.300 -0.092 0.000 0.861 495 R HN 0.263 nan 8.270 nan 0.000 0.440 496 R N -0.171 120.230 120.500 -0.166 0.000 2.092 496 R HA -0.113 4.227 4.340 0.000 0.000 0.231 496 R C 2.398 178.620 176.300 -0.129 0.000 1.119 496 R CA 1.624 57.615 56.100 -0.181 0.000 0.970 496 R CB -0.079 30.032 30.300 -0.316 0.000 0.864 496 R HN 0.364 nan 8.270 nan 0.000 0.440 497 Q N 0.262 119.994 119.800 -0.114 0.000 2.083 497 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 497 Q C 2.153 178.119 176.000 -0.056 0.000 0.969 497 Q CA 1.101 56.858 55.803 -0.077 0.000 0.838 497 Q CB -0.008 28.691 28.738 -0.064 0.000 0.900 497 Q HN 0.313 nan 8.270 nan 0.000 0.436 498 L N 0.176 121.367 121.223 -0.053 0.000 2.046 498 L HA -0.198 4.142 4.340 0.000 0.000 0.208 498 L C 2.291 179.141 176.870 -0.034 0.000 1.077 498 L CA 0.525 55.343 54.840 -0.036 0.000 0.747 498 L CB -0.360 41.680 42.059 -0.031 0.000 0.896 498 L HN 0.252 nan 8.230 nan 0.000 0.432 499 L N -0.813 120.383 121.223 -0.045 0.000 2.093 499 L HA -0.146 4.194 4.340 0.000 0.000 0.208 499 L C 2.544 179.392 176.870 -0.037 0.000 1.085 499 L CA 1.649 56.465 54.840 -0.040 0.000 0.755 499 L CB -0.502 41.526 42.059 -0.051 0.000 0.904 499 L HN 0.097 nan 8.230 nan 0.000 0.435 500 S N -0.336 115.337 115.700 -0.045 0.000 2.383 500 S HA -0.138 4.332 4.470 0.000 0.000 0.229 500 S C 1.781 176.365 174.600 -0.026 0.000 1.030 500 S CA 1.121 59.298 58.200 -0.039 0.000 1.002 500 S CB -0.284 62.889 63.200 -0.045 0.000 0.829 500 S HN 0.423 nan 8.310 nan 0.000 0.467 501 K N 1.306 121.692 120.400 -0.024 0.000 2.432 501 K HA 0.104 4.424 4.320 0.000 0.000 0.196 501 K C 1.386 177.979 176.600 -0.012 0.000 1.038 501 K CA 0.586 56.864 56.287 -0.016 0.000 0.986 501 K CB -0.060 32.432 32.500 -0.014 0.000 0.782 501 K HN 0.389 nan 8.250 nan 0.000 0.485 502 K N 0.456 120.848 120.400 -0.013 0.000 2.400 502 K HA 0.150 4.470 4.320 0.000 0.000 0.194 502 K C 0.601 177.196 176.600 -0.009 0.000 1.033 502 K CA 0.107 56.388 56.287 -0.010 0.000 1.021 502 K CB 0.219 32.713 32.500 -0.010 0.000 0.808 502 K HN 0.003 nan 8.250 nan 0.000 0.505 503 L N 0.879 122.095 121.223 -0.011 0.000 2.357 503 L HA 0.125 4.465 4.340 0.000 0.000 0.273 503 L C 1.630 178.496 176.870 -0.007 0.000 1.080 503 L CA -0.465 54.370 54.840 -0.009 0.000 0.803 503 L CB 1.591 43.643 42.059 -0.012 0.000 1.174 503 L HN 0.028 nan 8.230 nan 0.000 0.443 504 S N 0.317 116.014 115.700 -0.004 0.000 2.423 504 S HA -0.059 4.411 4.470 0.000 0.000 0.231 504 S C 0.534 175.133 174.600 -0.002 0.000 1.014 504 S CA 0.515 58.714 58.200 -0.002 0.000 0.965 504 S CB -0.199 63.000 63.200 -0.001 0.000 0.785 504 S HN 0.700 nan 8.310 nan 0.000 0.495 505 E N 1.914 122.113 120.200 -0.002 0.000 2.376 505 E HA 0.290 4.640 4.350 0.000 0.000 0.236 505 E C -2.320 174.277 176.600 -0.006 0.000 0.962 505 E CA -2.291 54.109 56.400 -0.001 0.000 0.768 505 E CB 1.570 31.273 29.700 0.005 0.000 1.236 505 E HN 0.243 nan 8.360 nan 0.000 0.431 506 P HA -0.201 nan 4.420 nan 0.000 0.219 506 P C 1.266 178.552 177.300 -0.023 0.000 1.146 506 P CA 1.105 64.194 63.100 -0.018 0.000 0.808 506 P CB 0.191 31.880 31.700 -0.018 0.000 0.779 507 S N -1.293 114.397 115.700 -0.017 0.000 2.607 507 S HA -0.030 4.440 4.470 0.000 0.000 0.224 507 S C 1.803 176.395 174.600 -0.013 0.000 0.969 507 S CA 0.629 58.816 58.200 -0.023 0.000 0.927 507 S CB -1.298 61.894 63.200 -0.014 0.000 0.772 507 S HN 0.227 nan 8.310 nan 0.000 0.533 508 S N 1.694 117.393 115.700 -0.002 0.000 2.419 508 S HA 0.013 4.483 4.470 0.000 0.000 0.233 508 S C 1.472 176.077 174.600 0.010 0.000 1.016 508 S CA 0.544 58.753 58.200 0.015 0.000 0.974 508 S CB -0.625 62.581 63.200 0.010 0.000 0.786 508 S HN 0.401 nan 8.310 nan 0.000 0.492 509 L N 1.451 122.661 121.223 -0.022 0.000 2.478 509 L HA 0.217 4.557 4.340 0.000 0.000 0.223 509 L C 2.647 179.487 176.870 -0.049 0.000 1.140 509 L CA 0.959 55.776 54.840 -0.037 0.000 0.842 509 L CB -1.108 40.910 42.059 -0.068 0.000 0.953 509 L HN 0.358 nan 8.230 nan 0.000 0.452 510 Q N -1.277 118.469 119.800 -0.090 0.000 2.112 510 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 510 Q C 1.341 177.169 176.000 -0.286 0.000 0.987 510 Q CA 2.052 57.721 55.803 -0.223 0.000 0.858 510 Q CB -0.108 28.406 28.738 -0.374 0.000 0.905 510 Q HN 0.547 nan 8.270 nan 0.000 0.420 511 Y N -1.019 119.280 120.300 -0.003 0.000 2.457 511 Y HA 0.124 4.674 4.550 0.000 0.000 0.263 511 Y C 0.021 175.896 175.900 -0.042 0.000 1.164 511 Y CA -0.767 57.324 58.100 -0.014 0.000 1.274 511 Y CB 0.688 39.139 38.460 -0.014 0.000 1.097 511 Y HN 0.087 nan 8.280 nan 0.000 0.523 512 L N 4.721 125.978 121.223 0.057 0.000 2.385 512 L HA 0.307 4.647 4.340 0.000 0.000 0.281 512 L C -2.357 174.482 176.870 -0.052 0.000 1.106 512 L CA -2.195 52.629 54.840 -0.028 0.000 0.856 512 L CB 0.056 42.096 42.059 -0.032 0.000 1.186 512 L HN -0.156 nan 8.230 nan 0.000 0.453 513 P HA 0.186 nan 4.420 nan 0.000 0.276 513 P C -0.976 176.219 177.300 -0.174 0.000 1.252 513 P CA 0.140 63.094 63.100 -0.243 0.000 0.802 513 P CB 0.916 32.307 31.700 -0.516 0.000 1.035 514 Y N -2.599 117.683 120.300 -0.031 0.000 2.537 514 Y HA 0.370 4.920 4.550 0.000 0.000 0.302 514 Y C 0.462 176.646 175.900 0.473 0.000 0.959 514 Y CA -0.606 57.669 58.100 0.292 0.000 0.971 514 Y CB -0.213 38.362 38.460 0.191 0.000 1.416 514 Y HN -0.012 nan 8.280 nan 0.000 0.585 515 R N 3.195 123.443 120.500 -0.420 0.000 2.643 515 R HA 0.135 4.475 4.340 0.000 0.000 0.270 515 R C -0.380 175.951 176.300 0.051 0.000 1.061 515 R CA 0.969 56.892 56.100 -0.295 0.000 1.107 515 R CB 0.029 30.081 30.300 -0.414 0.000 0.999 515 R HN 0.376 nan 8.270 nan 0.000 0.460 516 D N -0.298 120.142 120.400 0.066 0.000 3.041 516 D HA -0.262 4.378 4.640 0.000 0.000 0.220 516 D C -0.731 175.579 176.300 0.017 0.000 1.157 516 D CA 1.194 55.219 54.000 0.042 0.000 0.876 516 D CB -1.480 39.329 40.800 0.015 0.000 1.107 516 D HN 0.445 nan 8.370 nan 0.000 0.422 517 Y N 1.475 121.698 120.300 -0.129 0.000 2.352 517 Y HA 0.312 4.863 4.550 0.000 0.000 0.326 517 Y C 0.558 176.181 175.900 -0.463 0.000 1.166 517 Y CA -0.989 56.866 58.100 -0.409 0.000 1.182 517 Y CB 0.852 38.934 38.460 -0.630 0.000 1.216 517 Y HN -0.104 nan 8.280 nan 0.000 0.474 518 N N 4.897 122.836 118.700 -1.269 0.000 2.605 518 N HA -0.004 4.736 4.740 0.000 0.000 0.258 518 N C -0.413 174.624 175.510 -0.788 0.000 1.156 518 N CA 0.008 52.567 53.050 -0.818 0.000 1.008 518 N CB 0.055 38.158 38.487 -0.639 0.000 1.354 518 N HN 0.783 nan 8.380 nan 0.000 0.509 519 Y N 0.927 121.105 120.300 -0.203 0.000 2.583 519 Y HA -0.110 4.440 4.550 0.000 0.000 0.293 519 Y C 2.588 178.408 175.900 -0.132 0.000 1.157 519 Y CA 0.221 58.312 58.100 -0.016 0.000 1.315 519 Y CB 0.229 38.783 38.460 0.157 0.000 1.021 519 Y HN 0.581 nan 8.280 nan 0.000 0.536 520 S N 0.176 115.782 115.700 -0.157 0.000 2.382 520 S HA -0.188 4.282 4.470 0.000 0.000 0.228 520 S C 1.595 176.115 174.600 -0.133 0.000 1.027 520 S CA 1.226 59.264 58.200 -0.270 0.000 0.991 520 S CB -0.748 62.300 63.200 -0.254 0.000 0.823 520 S HN 0.544 nan 8.310 nan 0.000 0.469 521 L N 0.804 121.963 121.223 -0.107 0.000 2.558 521 L HA 0.208 4.548 4.340 0.000 0.000 0.225 521 L C 2.034 178.908 176.870 0.005 0.000 1.128 521 L CA -0.006 54.799 54.840 -0.059 0.000 0.868 521 L CB -0.113 41.895 42.059 -0.085 0.000 1.006 521 L HN 0.229 nan 8.230 nan 0.000 0.454 522 V N -1.435 118.514 119.914 0.058 0.000 2.492 522 V HA 0.042 4.162 4.120 0.000 0.000 0.241 522 V C 1.303 177.482 176.094 0.142 0.000 1.041 522 V CA 0.486 62.870 62.300 0.139 0.000 1.057 522 V CB -0.096 31.891 31.823 0.274 0.000 0.711 522 V HN 0.206 nan 8.190 nan 0.000 0.468 523 M N 0.857 120.556 119.600 0.164 0.000 2.252 523 M HA 0.298 4.778 4.480 0.000 0.000 0.348 523 M C 1.373 177.740 176.300 0.112 0.000 1.334 523 M CA 0.717 56.114 55.300 0.162 0.000 1.071 523 M CB -1.153 31.592 32.600 0.243 0.000 1.763 523 M HN 0.465 nan 8.290 nan 0.000 0.452 524 G N 2.182 111.038 108.800 0.093 0.000 2.160 524 G HA2 -0.072 3.888 3.960 0.000 0.000 0.251 524 G HA3 -0.072 3.888 3.960 0.000 0.000 0.251 524 G C 0.491 175.424 174.900 0.055 0.000 1.008 524 G CA 0.756 45.897 45.100 0.069 0.000 0.724 524 G HN 1.133 nan 8.290 nan 0.000 0.514 525 A N -2.974 119.881 122.820 0.058 0.000 1.535 525 A HA 0.464 4.784 4.320 0.000 0.000 0.215 525 A C 1.698 179.311 177.584 0.048 0.000 1.813 525 A CA 1.605 53.670 52.037 0.046 0.000 1.373 525 A CB -0.252 18.771 19.000 0.038 0.000 1.304 525 A HN 0.911 nan 8.150 nan 0.000 0.391 526 C N -1.124 118.214 119.300 0.065 0.000 2.937 526 C HA 0.590 5.050 4.460 0.000 0.000 0.426 526 C C 0.646 175.682 174.990 0.077 0.000 1.321 526 C CA 0.138 59.196 59.018 0.067 0.000 2.082 526 C CB -0.099 27.687 27.740 0.076 0.000 2.834 526 C HN 0.688 nan 8.230 nan 0.000 0.593 527 C N 1.052 120.408 119.300 0.093 0.000 3.170 527 C HA 0.669 5.129 4.460 0.000 0.000 0.319 527 C C -1.714 173.330 174.990 0.089 0.000 1.260 527 C CA -0.249 58.825 59.018 0.093 0.000 1.374 527 C CB 1.191 29.002 27.740 0.118 0.000 1.739 527 C HN 0.530 nan 8.230 nan 0.000 0.479 528 E N 1.703 121.945 120.200 0.069 0.000 2.320 528 E HA 0.525 4.875 4.350 0.000 0.000 0.264 528 E C -0.325 176.304 176.600 0.047 0.000 0.923 528 E CA -0.405 56.029 56.400 0.057 0.000 0.796 528 E CB 0.633 30.360 29.700 0.044 0.000 1.262 528 E HN 0.604 nan 8.360 nan 0.000 0.428 529 N N -0.607 118.114 118.700 0.034 0.000 2.727 529 N HA -0.149 4.591 4.740 0.000 0.000 0.249 529 N C -0.980 174.539 175.510 0.014 0.000 1.048 529 N CA 0.454 53.514 53.050 0.017 0.000 0.714 529 N CB -1.648 36.847 38.487 0.014 0.000 0.959 529 N HN 0.184 nan 8.380 nan 0.000 0.544 530 V N 1.362 121.291 119.914 0.024 0.000 2.521 530 V HA 0.063 4.183 4.120 0.000 0.000 0.286 530 V C 1.887 177.972 176.094 -0.015 0.000 1.034 530 V CA 0.237 62.562 62.300 0.043 0.000 1.045 530 V CB 0.625 32.510 31.823 0.103 0.000 0.974 530 V HN 0.389 nan 8.190 nan 0.000 0.480 531 I N 1.708 122.281 120.570 0.005 0.000 4.147 531 I HA 0.764 4.934 4.170 0.000 0.000 0.329 531 I C 0.687 176.800 176.117 -0.006 0.000 1.424 531 I CA 0.240 61.509 61.300 -0.052 0.000 1.127 531 I CB 0.425 38.387 38.000 -0.063 0.000 1.128 531 I HN 0.724 nan 8.210 nan 0.000 0.417 532 G N 1.566 110.450 108.800 0.139 0.000 2.334 532 G HA2 0.177 4.137 3.960 0.000 0.000 0.249 532 G HA3 0.177 4.137 3.960 0.000 0.000 0.249 532 G C -1.848 173.181 174.900 0.215 0.000 1.327 532 G CA -0.257 44.988 45.100 0.241 0.000 0.979 532 G HN 0.422 nan 8.290 nan 0.000 0.471 533 Y N -2.333 117.965 120.300 -0.005 0.000 2.588 533 Y HA 0.873 5.423 4.550 0.000 0.000 0.343 533 Y C -0.545 175.307 175.900 -0.081 0.000 1.065 533 Y CA -1.881 56.123 58.100 -0.160 0.000 1.038 533 Y CB 2.072 40.225 38.460 -0.512 0.000 1.297 533 Y HN 0.743 nan 8.280 nan 0.000 0.467 534 M N 5.110 124.754 119.600 0.073 0.000 2.044 534 M HA 0.528 5.008 4.480 0.000 0.000 0.333 534 M C -2.935 173.439 176.300 0.122 0.000 1.004 534 M CA -3.110 52.212 55.300 0.036 0.000 0.954 534 M CB 0.825 33.440 32.600 0.025 0.000 1.468 534 M HN 0.511 nan 8.290 nan 0.000 0.414 535 P HA 0.268 nan 4.420 nan 0.000 0.276 535 P C -1.143 176.203 177.300 0.077 0.000 1.253 535 P CA -0.122 63.068 63.100 0.150 0.000 0.766 535 P CB 0.295 32.100 31.700 0.175 0.000 0.845 536 I N 5.366 125.975 120.570 0.065 0.000 2.362 536 I HA 0.281 4.451 4.170 0.000 0.000 0.289 536 I C -2.102 174.040 176.117 0.041 0.000 0.994 536 I CA -3.034 58.294 61.300 0.045 0.000 1.158 536 I CB 0.747 38.772 38.000 0.042 0.000 1.315 536 I HN 0.133 nan 8.210 nan 0.000 0.451 537 P HA 0.066 nan 4.420 nan 0.000 0.264 537 P C -0.507 176.810 177.300 0.029 0.000 1.183 537 P CA 0.076 63.194 63.100 0.030 0.000 0.763 537 P CB 0.565 32.279 31.700 0.024 0.000 0.807 538 V N 3.535 123.466 119.914 0.028 0.000 2.409 538 V HA 0.633 4.753 4.120 0.000 0.000 0.291 538 V C 0.814 176.922 176.094 0.025 0.000 1.020 538 V CA -0.229 62.087 62.300 0.027 0.000 0.848 538 V CB 1.488 33.327 31.823 0.026 0.000 0.990 538 V HN 0.765 nan 8.190 nan 0.000 0.430 539 G N 2.605 111.420 108.800 0.025 0.000 2.601 539 G HA2 0.683 4.643 3.960 0.000 0.000 0.317 539 G HA3 0.683 4.643 3.960 0.000 0.000 0.317 539 G C -1.314 173.601 174.900 0.026 0.000 1.246 539 G CA -0.709 44.405 45.100 0.024 0.000 1.012 539 G HN 0.660 nan 8.290 nan 0.000 0.494 540 V N -0.530 119.400 119.914 0.026 0.000 2.638 540 V HA 0.773 4.893 4.120 0.000 0.000 0.306 540 V C -0.486 175.626 176.094 0.030 0.000 1.052 540 V CA -0.422 61.895 62.300 0.030 0.000 0.885 540 V CB 1.441 33.282 31.823 0.030 0.000 0.999 540 V HN 1.331 nan 8.190 nan 0.000 0.424 541 A N 4.485 127.325 122.820 0.035 0.000 2.331 541 A HA 1.054 5.374 4.320 0.000 0.000 0.320 541 A C 0.128 177.738 177.584 0.044 0.000 1.138 541 A CA 0.190 52.248 52.037 0.035 0.000 0.790 541 A CB 1.453 20.472 19.000 0.032 0.000 1.206 541 A HN 2.171 nan 8.150 nan 0.000 0.470 542 G N 1.480 110.305 108.800 0.041 0.000 2.337 542 G HA2 0.497 4.457 3.960 0.000 0.000 0.298 542 G HA3 0.497 4.457 3.960 0.000 0.000 0.298 542 G C -3.444 171.476 174.900 0.034 0.000 1.335 542 G CA -0.516 44.613 45.100 0.048 0.000 0.875 542 G HN 0.677 nan 8.290 nan 0.000 0.579 543 P HA 0.435 nan 4.420 nan 0.000 0.275 543 P C -0.653 176.682 177.300 0.059 0.000 1.227 543 P CA -0.354 62.769 63.100 0.040 0.000 0.781 543 P CB 1.674 33.381 31.700 0.012 0.000 0.906 544 L N 4.668 125.955 121.223 0.106 0.000 2.259 544 L HA 0.259 4.600 4.340 0.000 0.000 0.288 544 L C -0.570 176.393 176.870 0.154 0.000 1.051 544 L CA -0.450 54.467 54.840 0.129 0.000 0.824 544 L CB -0.296 41.859 42.059 0.160 0.000 1.206 544 L HN 0.351 nan 8.230 nan 0.000 0.429 545 C N 6.268 125.621 119.300 0.089 0.000 2.383 545 C HA 0.490 4.950 4.460 0.000 0.000 0.350 545 C C 0.042 175.092 174.990 0.100 0.000 1.173 545 C CA -0.639 58.419 59.018 0.066 0.000 1.645 545 C CB -1.218 26.541 27.740 0.030 0.000 2.221 545 C HN 0.687 nan 8.230 nan 0.000 0.528 546 L N 4.369 125.692 121.223 0.167 0.000 2.406 546 L HA 0.455 4.795 4.340 0.000 0.000 0.272 546 L C -0.311 176.671 176.870 0.186 0.000 0.980 546 L CA 0.507 55.461 54.840 0.189 0.000 0.831 546 L CB 0.857 43.071 42.059 0.258 0.000 1.253 546 L HN 0.672 nan 8.230 nan 0.000 0.406 547 D N 4.394 124.860 120.400 0.109 0.000 2.697 547 D HA -0.182 4.458 4.640 0.000 0.000 0.238 547 D C -0.015 176.322 176.300 0.061 0.000 1.152 547 D CA 1.064 55.115 54.000 0.085 0.000 0.666 547 D CB -0.302 40.559 40.800 0.103 0.000 1.037 547 D HN 0.823 nan 8.370 nan 0.000 0.423 548 E N -2.269 117.952 120.200 0.035 0.000 2.883 548 E HA -0.252 4.098 4.350 0.000 0.000 0.271 548 E C 0.277 176.856 176.600 -0.036 0.000 1.049 548 E CA 1.292 57.693 56.400 0.003 0.000 0.817 548 E CB -1.007 28.695 29.700 0.004 0.000 1.407 548 E HN 0.645 nan 8.360 nan 0.000 0.434 549 K N -0.101 120.264 120.400 -0.058 0.000 2.395 549 K HA 0.547 4.867 4.320 0.000 0.000 0.245 549 K C -0.111 176.310 176.600 -0.299 0.000 1.017 549 K CA -0.698 55.451 56.287 -0.229 0.000 0.852 549 K CB 1.663 33.952 32.500 -0.353 0.000 1.311 549 K HN -0.094 nan 8.250 nan 0.000 0.452 550 E N 1.204 121.115 120.200 -0.482 0.000 2.234 550 E HA 0.363 4.713 4.350 0.000 0.000 0.266 550 E C -1.366 174.914 176.600 -0.532 0.000 0.877 550 E CA -0.529 55.669 56.400 -0.337 0.000 0.758 550 E CB 1.521 31.120 29.700 -0.167 0.000 1.170 550 E HN 0.261 nan 8.360 nan 0.000 0.415 551 F N 1.279 121.230 119.950 0.002 0.000 2.520 551 F HA 0.258 4.785 4.527 0.000 0.000 0.322 551 F C 0.260 176.062 175.800 0.003 0.000 1.103 551 F CA -1.031 56.971 58.000 0.003 0.000 0.926 551 F CB 1.813 40.815 39.000 0.003 0.000 1.154 551 F HN 0.106 nan 8.300 nan 0.000 0.453 552 Q N 3.212 123.123 119.800 0.185 0.000 2.430 552 Q HA 0.346 4.686 4.340 0.000 0.000 0.245 552 Q C -0.775 175.290 176.000 0.110 0.000 1.021 552 Q CA -0.475 55.395 55.803 0.111 0.000 0.867 552 Q CB 1.890 30.667 28.738 0.066 0.000 1.210 552 Q HN 0.384 nan 8.270 nan 0.000 0.487 553 V N 5.947 125.914 119.914 0.090 0.000 2.385 553 V HA 0.253 4.373 4.120 0.000 0.000 0.269 553 V C -1.934 174.186 176.094 0.043 0.000 1.043 553 V CA -1.525 60.811 62.300 0.059 0.000 0.906 553 V CB 0.961 32.808 31.823 0.040 0.000 0.995 553 V HN 0.526 nan 8.190 nan 0.000 0.467 554 P HA 0.411 nan 4.420 nan 0.000 0.285 554 P C -0.918 176.401 177.300 0.033 0.000 1.259 554 P CA -0.416 62.704 63.100 0.033 0.000 0.794 554 P CB 0.971 32.689 31.700 0.030 0.000 0.940 555 M N 2.338 121.957 119.600 0.032 0.000 2.124 555 M HA 0.449 4.929 4.480 0.000 0.000 0.280 555 M C -0.506 175.813 176.300 0.033 0.000 0.954 555 M CA -0.630 54.690 55.300 0.033 0.000 0.958 555 M CB 2.387 35.004 32.600 0.029 0.000 1.611 555 M HN 0.282 nan 8.290 nan 0.000 0.449 556 A N 2.600 125.442 122.820 0.037 0.000 2.279 556 A HA 0.740 5.060 4.320 0.000 0.000 0.306 556 A C -0.143 177.460 177.584 0.033 0.000 1.300 556 A CA -0.161 51.897 52.037 0.036 0.000 0.925 556 A CB 0.528 19.552 19.000 0.040 0.000 1.152 556 A HN 0.738 nan 8.150 nan 0.000 0.544 557 T N 0.190 114.761 114.554 0.028 0.000 2.821 557 T HA 0.540 4.890 4.350 0.000 0.000 0.306 557 T C 0.530 175.242 174.700 0.021 0.000 1.313 557 T CA 0.366 62.480 62.100 0.025 0.000 1.012 557 T CB 1.407 70.290 68.868 0.025 0.000 1.298 557 T HN 0.975 nan 8.240 nan 0.000 0.502 558 T N -0.876 113.688 114.554 0.017 0.000 3.145 558 T HA 0.388 4.738 4.350 0.000 0.000 0.281 558 T C 0.248 174.953 174.700 0.008 0.000 1.003 558 T CA -0.297 61.810 62.100 0.012 0.000 0.901 558 T CB 0.009 68.883 68.868 0.009 0.000 1.112 558 T HN 0.548 nan 8.240 nan 0.000 0.535 559 E N 1.470 121.677 120.200 0.011 0.000 2.130 559 E HA 0.504 4.854 4.350 0.000 0.000 0.284 559 E C 0.531 177.135 176.600 0.007 0.000 1.018 559 E CA -0.698 55.706 56.400 0.007 0.000 0.817 559 E CB 0.599 30.305 29.700 0.010 0.000 1.078 559 E HN 0.512 nan 8.360 nan 0.000 0.396 560 G N 2.389 111.190 108.800 0.002 0.000 2.491 560 G HA2 0.088 4.048 3.960 0.000 0.000 0.238 560 G HA3 0.088 4.048 3.960 0.000 0.000 0.238 560 G C 0.535 175.434 174.900 -0.001 0.000 1.277 560 G CA -0.014 45.087 45.100 0.001 0.000 0.851 560 G HN 0.943 nan 8.290 nan 0.000 0.573 561 C N 0.669 119.970 119.300 0.002 0.000 5.467 561 C HA -0.190 4.270 4.460 0.000 0.000 0.269 561 C C 2.286 177.279 174.990 0.005 0.000 1.868 561 C CA 0.563 59.581 59.018 -0.000 0.000 1.676 561 C CB -2.087 25.646 27.740 -0.011 0.000 2.513 561 C HN 0.813 nan 8.230 nan 0.000 0.533 562 L N 1.557 122.789 121.223 0.015 0.000 2.005 562 L HA -0.008 4.332 4.340 0.000 0.000 0.207 562 L C 2.296 179.193 176.870 0.046 0.000 1.072 562 L CA 2.617 57.480 54.840 0.039 0.000 0.744 562 L CB -0.690 41.397 42.059 0.048 0.000 0.895 562 L HN 0.326 nan 8.230 nan 0.000 0.433 563 V N 0.127 120.061 119.914 0.033 0.000 2.358 563 V HA -0.224 3.896 4.120 0.000 0.000 0.246 563 V C 2.795 178.907 176.094 0.029 0.000 1.047 563 V CA 1.483 63.802 62.300 0.031 0.000 1.035 563 V CB -1.324 30.515 31.823 0.026 0.000 0.658 563 V HN 0.595 nan 8.190 nan 0.000 0.452 564 A N -0.638 122.196 122.820 0.023 0.000 1.930 564 A HA -0.218 4.103 4.320 0.000 0.000 0.217 564 A C 2.558 180.154 177.584 0.019 0.000 1.175 564 A CA 2.125 54.173 52.037 0.019 0.000 0.627 564 A CB -0.711 18.297 19.000 0.014 0.000 0.815 564 A HN 0.483 nan 8.150 nan 0.000 0.443 565 S N -0.783 114.930 115.700 0.021 0.000 2.356 565 S HA -0.146 4.324 4.470 0.000 0.000 0.223 565 S C 2.062 176.686 174.600 0.040 0.000 1.032 565 S CA 2.255 60.468 58.200 0.021 0.000 1.005 565 S CB -0.636 62.573 63.200 0.014 0.000 0.867 565 S HN 0.604 nan 8.310 nan 0.000 0.449 566 T N 1.829 116.416 114.554 0.054 0.000 2.788 566 T HA -0.070 4.280 4.350 0.000 0.000 0.268 566 T C 1.748 176.467 174.700 0.032 0.000 1.044 566 T CA 1.541 63.670 62.100 0.048 0.000 1.139 566 T CB -0.703 68.190 68.868 0.043 0.000 0.867 566 T HN 0.529 nan 8.240 nan 0.000 0.454 567 N N 0.988 119.706 118.700 0.029 0.000 2.166 567 N HA -0.077 4.663 4.740 0.000 0.000 0.186 567 N C 1.916 177.439 175.510 0.022 0.000 1.019 567 N CA 1.078 54.143 53.050 0.025 0.000 0.856 567 N CB -0.137 38.364 38.487 0.023 0.000 0.993 567 N HN 0.290 nan 8.380 nan 0.000 0.426 568 R N -0.692 119.820 120.500 0.019 0.000 2.092 568 R HA -0.015 4.325 4.340 0.000 0.000 0.231 568 R C 2.067 178.375 176.300 0.013 0.000 1.119 568 R CA 1.431 57.539 56.100 0.014 0.000 0.970 568 R CB -0.567 29.738 30.300 0.008 0.000 0.864 568 R HN 0.326 nan 8.270 nan 0.000 0.440 569 G N -0.118 108.692 108.800 0.016 0.000 2.408 569 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 569 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 569 G C 1.475 176.383 174.900 0.013 0.000 1.150 569 G CA 0.823 45.932 45.100 0.014 0.000 0.776 569 G HN 0.400 nan 8.290 nan 0.000 0.542 570 C N -0.356 118.955 119.300 0.019 0.000 2.440 570 C HA 0.084 4.545 4.460 0.000 0.000 0.278 570 C C 2.798 177.800 174.990 0.021 0.000 1.295 570 C CA 0.788 59.820 59.018 0.023 0.000 1.738 570 C CB -0.736 27.023 27.740 0.031 0.000 1.987 570 C HN 0.524 nan 8.230 nan 0.000 0.492 571 R N 0.941 121.451 120.500 0.017 0.000 2.075 571 R HA -0.091 4.250 4.340 0.000 0.000 0.232 571 R C 2.243 178.550 176.300 0.012 0.000 1.126 571 R CA 1.585 57.694 56.100 0.015 0.000 0.963 571 R CB -0.345 29.964 30.300 0.014 0.000 0.858 571 R HN 0.485 nan 8.270 nan 0.000 0.435 572 A N 0.831 123.657 122.820 0.010 0.000 1.930 572 A HA -0.118 4.202 4.320 0.000 0.000 0.217 572 A C 2.094 179.682 177.584 0.007 0.000 1.175 572 A CA 1.175 53.217 52.037 0.007 0.000 0.627 572 A CB -0.394 18.609 19.000 0.004 0.000 0.815 572 A HN 0.331 nan 8.150 nan 0.000 0.443 573 I N -0.394 120.181 120.570 0.007 0.000 2.252 573 I HA -0.177 3.994 4.170 0.000 0.000 0.245 573 I C 2.660 178.785 176.117 0.012 0.000 1.102 573 I CA 1.159 62.463 61.300 0.007 0.000 1.385 573 I CB -0.451 37.554 38.000 0.008 0.000 1.064 573 I HN 0.390 nan 8.210 nan 0.000 0.414 574 G N 0.584 109.393 108.800 0.015 0.000 2.422 574 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 574 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 574 G C 1.639 176.546 174.900 0.012 0.000 1.140 574 G CA 0.341 45.450 45.100 0.015 0.000 0.775 574 G HN 0.285 nan 8.290 nan 0.000 0.545 575 L N 0.584 121.814 121.223 0.011 0.000 2.492 575 L HA 0.168 4.508 4.340 0.000 0.000 0.223 575 L C 2.466 179.344 176.870 0.012 0.000 1.132 575 L CA 0.457 55.304 54.840 0.011 0.000 0.850 575 L CB 0.167 42.233 42.059 0.010 0.000 0.966 575 L HN 0.302 nan 8.230 nan 0.000 0.454 576 G N -1.451 107.357 108.800 0.013 0.000 3.434 576 G HA2 0.352 4.312 3.960 0.000 0.000 0.258 576 G HA3 0.352 4.312 3.960 0.000 0.000 0.258 576 G C 1.151 176.062 174.900 0.018 0.000 1.128 576 G CA 0.443 45.552 45.100 0.015 0.000 0.792 576 G HN 0.398 nan 8.290 nan 0.000 0.539 577 G N -1.386 107.424 108.800 0.016 0.000 2.195 577 G HA2 0.280 4.240 3.960 0.000 0.000 0.246 577 G HA3 0.280 4.240 3.960 0.000 0.000 0.246 577 G C 0.952 175.863 174.900 0.019 0.000 0.984 577 G CA 0.548 45.658 45.100 0.017 0.000 0.633 577 G HN 2.173 nan 8.290 nan 0.000 0.525 578 G N -1.122 107.690 108.800 0.019 0.000 2.661 578 G HA2 0.501 4.461 3.960 0.000 0.000 0.685 578 G HA3 0.501 4.461 3.960 0.000 0.000 0.685 578 G C 0.007 174.920 174.900 0.022 0.000 1.298 578 G CA 0.809 45.923 45.100 0.023 0.000 0.855 578 G HN 2.206 nan 8.290 nan 0.000 0.560 579 A N -0.403 122.433 122.820 0.027 0.000 2.311 579 A HA 0.963 5.283 4.320 0.000 0.000 0.334 579 A C 0.334 177.936 177.584 0.031 0.000 1.139 579 A CA 0.448 52.495 52.037 0.017 0.000 0.830 579 A CB 1.632 20.635 19.000 0.006 0.000 1.234 579 A HN 1.913 nan 8.150 nan 0.000 0.483 580 S N 0.219 115.933 115.700 0.025 0.000 2.521 580 S HA 0.740 5.210 4.470 0.000 0.000 0.295 580 S C -0.306 174.308 174.600 0.023 0.000 1.098 580 S CA -0.389 57.831 58.200 0.033 0.000 0.999 580 S CB 1.590 64.814 63.200 0.039 0.000 1.034 580 S HN 1.256 nan 8.310 nan 0.000 0.483 581 S N 2.582 118.296 115.700 0.024 0.000 2.632 581 S HA 0.843 5.313 4.470 0.000 0.000 0.289 581 S C -1.321 173.287 174.600 0.013 0.000 1.115 581 S CA -1.116 57.091 58.200 0.012 0.000 0.889 581 S CB 1.568 64.768 63.200 0.000 0.000 1.116 581 S HN 0.516 nan 8.310 nan 0.000 0.486 582 R N 0.574 121.077 120.500 0.005 0.000 2.584 582 R HA 0.485 4.825 4.340 0.000 0.000 0.276 582 R C -1.673 174.625 176.300 -0.004 0.000 1.046 582 R CA -0.670 55.432 56.100 0.004 0.000 0.906 582 R CB 1.887 32.190 30.300 0.006 0.000 1.215 582 R HN 0.620 nan 8.270 nan 0.000 0.449 583 V N 5.129 125.041 119.914 -0.004 0.000 2.408 583 V HA 0.184 4.304 4.120 0.000 0.000 0.267 583 V C 1.608 177.696 176.094 -0.009 0.000 1.047 583 V CA -0.082 62.213 62.300 -0.008 0.000 0.937 583 V CB 0.992 32.812 31.823 -0.005 0.000 0.999 583 V HN 0.626 nan 8.190 nan 0.000 0.472 584 L N 3.898 125.110 121.223 -0.018 0.000 2.307 584 L HA 0.482 4.822 4.340 0.000 0.000 0.211 584 L C 0.939 177.796 176.870 -0.022 0.000 1.099 584 L CA 0.853 55.679 54.840 -0.023 0.000 0.816 584 L CB -0.044 41.992 42.059 -0.038 0.000 0.952 584 L HN 0.742 nan 8.230 nan 0.000 0.455 585 A N -0.852 121.956 122.820 -0.019 0.000 2.612 585 A HA 0.619 4.939 4.320 0.000 0.000 0.293 585 A C -1.929 175.652 177.584 -0.004 0.000 1.075 585 A CA -0.408 51.621 52.037 -0.013 0.000 0.680 585 A CB 1.875 20.861 19.000 -0.024 0.000 1.279 585 A HN -0.040 nan 8.150 nan 0.000 0.411 586 D N -0.470 119.934 120.400 0.006 0.000 2.764 586 D HA 0.570 5.211 4.640 0.000 0.000 0.227 586 D C -0.563 175.754 176.300 0.028 0.000 1.347 586 D CA 0.914 54.923 54.000 0.015 0.000 0.953 586 D CB 1.647 42.456 40.800 0.017 0.000 1.476 586 D HN 1.527 nan 8.370 nan 0.000 0.585 587 G N 2.554 111.374 108.800 0.033 0.000 1.824 587 G HA2 0.350 4.310 3.960 0.000 0.000 0.294 587 G HA3 0.350 4.310 3.960 0.000 0.000 0.294 587 G C -0.836 174.099 174.900 0.057 0.000 1.796 587 G CA -0.919 44.212 45.100 0.052 0.000 0.919 587 G HN 0.370 nan 8.290 nan 0.000 0.595 588 M N 2.644 122.288 119.600 0.073 0.000 2.243 588 M HA 0.678 5.158 4.480 0.000 0.000 0.341 588 M C 0.844 177.212 176.300 0.113 0.000 1.130 588 M CA -0.091 55.258 55.300 0.081 0.000 1.162 588 M CB 0.721 33.370 32.600 0.080 0.000 1.497 588 M HN 0.832 nan 8.290 nan 0.000 0.456 589 T N 2.002 116.622 114.554 0.109 0.000 2.930 589 T HA 0.894 5.244 4.350 0.000 0.000 0.290 589 T C -0.915 173.887 174.700 0.169 0.000 1.052 589 T CA -1.017 61.168 62.100 0.142 0.000 1.017 589 T CB 1.685 70.606 68.868 0.089 0.000 1.137 589 T HN 0.772 nan 8.240 nan 0.000 0.511 590 R N -0.340 120.304 120.500 0.241 0.000 2.584 590 R HA 0.658 4.998 4.340 0.000 0.000 0.276 590 R C -0.560 175.947 176.300 0.344 0.000 1.046 590 R CA -0.398 55.852 56.100 0.250 0.000 0.906 590 R CB 1.703 32.142 30.300 0.231 0.000 1.215 590 R HN 1.132 nan 8.270 nan 0.000 0.449 591 G N 4.981 113.966 108.800 0.309 0.000 4.519 591 G HA2 0.330 4.290 3.960 0.000 0.000 0.336 591 G HA3 0.330 4.290 3.960 0.000 0.000 0.336 591 G C -2.509 172.612 174.900 0.368 0.000 1.491 591 G CA -1.216 44.119 45.100 0.392 0.000 1.008 591 G HN 0.464 nan 8.290 nan 0.000 0.515 592 P HA 0.129 nan 4.420 nan 0.000 0.269 592 P C -0.137 177.239 177.300 0.127 0.000 1.217 592 P CA -0.098 63.137 63.100 0.225 0.000 0.783 592 P CB 2.164 34.006 31.700 0.237 0.000 0.898 593 V N 3.154 123.064 119.914 -0.006 0.000 2.448 593 V HA 0.443 4.563 4.120 0.000 0.000 0.295 593 V C -0.178 175.788 176.094 -0.213 0.000 1.025 593 V CA -0.717 61.400 62.300 -0.306 0.000 0.859 593 V CB 1.403 32.973 31.823 -0.421 0.000 0.988 593 V HN 0.452 nan 8.190 nan 0.000 0.431 594 V N 5.098 124.859 119.914 -0.256 0.000 3.019 594 V HA 0.788 4.908 4.120 0.000 0.000 0.317 594 V C -0.541 175.429 176.094 -0.207 0.000 1.094 594 V CA -0.995 61.203 62.300 -0.169 0.000 1.000 594 V CB 2.148 33.906 31.823 -0.107 0.000 1.060 594 V HN 0.916 nan 8.190 nan 0.000 0.443 595 R N 2.032 122.443 120.500 -0.149 0.000 2.628 595 R HA 0.762 5.102 4.340 0.000 0.000 0.288 595 R C -1.665 174.568 176.300 -0.112 0.000 0.980 595 R CA -0.652 55.370 56.100 -0.129 0.000 0.891 595 R CB 2.094 32.336 30.300 -0.096 0.000 1.188 595 R HN 0.666 nan 8.270 nan 0.000 0.450 596 L N 2.683 123.843 121.223 -0.105 0.000 2.304 596 L HA 0.479 4.819 4.340 0.000 0.000 0.268 596 L C -1.622 175.214 176.870 -0.056 0.000 1.010 596 L CA -2.015 52.773 54.840 -0.087 0.000 0.813 596 L CB 1.555 43.550 42.059 -0.107 0.000 1.315 596 L HN 0.369 nan 8.230 nan 0.000 0.445 597 P HA -0.081 nan 4.420 nan 0.000 0.216 597 P C -0.252 177.035 177.300 -0.021 0.000 1.150 597 P CA 1.358 64.444 63.100 -0.023 0.000 0.837 597 P CB 0.261 31.954 31.700 -0.011 0.000 0.786 598 R N -3.088 117.398 120.500 -0.023 0.000 2.799 598 R HA 0.542 4.882 4.340 0.000 0.000 0.270 598 R C 0.811 177.095 176.300 -0.026 0.000 1.010 598 R CA -0.359 55.730 56.100 -0.018 0.000 0.916 598 R CB 0.926 31.221 30.300 -0.008 0.000 1.228 598 R HN -0.170 nan 8.270 nan 0.000 0.469 599 A N 0.291 123.100 122.820 -0.019 0.000 1.972 599 A HA -0.122 4.198 4.320 0.000 0.000 0.219 599 A C 1.824 179.397 177.584 -0.020 0.000 1.169 599 A CA 1.531 53.556 52.037 -0.020 0.000 0.635 599 A CB -0.611 18.384 19.000 -0.009 0.000 0.810 599 A HN 0.721 nan 8.150 nan 0.000 0.446 600 C N -0.291 119.003 119.300 -0.011 0.000 2.435 600 C HA -0.066 4.394 4.460 0.000 0.000 0.279 600 C C 2.252 177.237 174.990 -0.008 0.000 1.321 600 C CA 0.914 59.930 59.018 -0.003 0.000 1.752 600 C CB -0.995 26.749 27.740 0.006 0.000 1.959 600 C HN 0.600 nan 8.230 nan 0.000 0.500 601 D N 1.148 121.536 120.400 -0.019 0.000 2.103 601 D HA -0.085 4.555 4.640 0.000 0.000 0.199 601 D C 2.334 178.570 176.300 -0.106 0.000 0.978 601 D CA 1.860 55.839 54.000 -0.035 0.000 0.829 601 D CB -0.624 40.160 40.800 -0.026 0.000 0.981 601 D HN 0.602 nan 8.370 nan 0.000 0.464 602 S N 1.168 116.805 115.700 -0.105 0.000 2.382 602 S HA -0.089 4.381 4.470 0.000 0.000 0.228 602 S C 2.215 176.745 174.600 -0.117 0.000 1.027 602 S CA 1.214 59.331 58.200 -0.139 0.000 0.991 602 S CB -0.340 62.797 63.200 -0.104 0.000 0.823 602 S HN 0.231 nan 8.310 nan 0.000 0.469 603 A N 1.731 124.512 122.820 -0.066 0.000 1.933 603 A HA -0.114 4.206 4.320 0.000 0.000 0.218 603 A C 2.204 179.771 177.584 -0.028 0.000 1.175 603 A CA 1.617 53.632 52.037 -0.037 0.000 0.628 603 A CB -0.865 18.127 19.000 -0.013 0.000 0.814 603 A HN 0.690 nan 8.150 nan 0.000 0.444 604 E N -0.252 119.928 120.200 -0.032 0.000 2.110 604 E HA -0.131 4.220 4.350 0.000 0.000 0.193 604 E C 1.854 178.430 176.600 -0.039 0.000 0.988 604 E CA 1.395 57.808 56.400 0.022 0.000 0.804 604 E CB -0.081 29.668 29.700 0.082 0.000 0.745 604 E HN 0.369 nan 8.360 nan 0.000 0.458 605 V N 1.421 121.147 119.914 -0.314 0.000 2.427 605 V HA -0.221 3.899 4.120 0.000 0.000 0.248 605 V C 2.473 178.514 176.094 -0.088 0.000 1.051 605 V CA 1.802 63.794 62.300 -0.514 0.000 1.048 605 V CB -0.484 30.903 31.823 -0.726 0.000 0.666 605 V HN 0.241 nan 8.190 nan 0.000 0.456 606 K N 0.495 120.857 120.400 -0.062 0.000 2.026 606 K HA -0.193 4.127 4.320 0.000 0.000 0.208 606 K C 2.220 178.847 176.600 0.045 0.000 1.048 606 K CA 1.708 57.991 56.287 -0.006 0.000 0.929 606 K CB -0.334 32.151 32.500 -0.025 0.000 0.713 606 K HN 0.418 nan 8.250 nan 0.000 0.439 607 A N 0.272 123.129 122.820 0.061 0.000 1.933 607 A HA -0.195 4.125 4.320 0.000 0.000 0.218 607 A C 1.902 179.564 177.584 0.131 0.000 1.175 607 A CA 1.398 53.479 52.037 0.074 0.000 0.628 607 A CB -0.971 18.075 19.000 0.077 0.000 0.814 607 A HN 0.716 nan 8.150 nan 0.000 0.444 608 W N 0.427 121.741 121.300 0.025 0.000 2.381 608 W HA -0.083 4.577 4.660 0.000 0.000 0.301 608 W C 1.634 178.183 176.519 0.050 0.000 1.205 608 W CA 1.668 59.058 57.345 0.075 0.000 1.285 608 W CB -0.157 29.436 29.460 0.222 0.000 1.133 608 W HN 0.241 nan 8.180 nan 0.000 0.521 609 L N 0.306 121.716 121.223 0.312 0.000 2.275 609 L HA -0.127 4.213 4.340 0.000 0.000 0.215 609 L C 1.909 178.790 176.870 0.018 0.000 1.119 609 L CA 1.281 56.227 54.840 0.177 0.000 0.790 609 L CB -0.567 41.613 42.059 0.201 0.000 0.919 609 L HN 0.014 nan 8.230 nan 0.000 0.443 610 E N -0.744 119.440 120.200 -0.027 0.000 2.442 610 E HA -0.022 4.329 4.350 0.000 0.000 0.195 610 E C 0.803 177.333 176.600 -0.117 0.000 1.030 610 E CA 0.224 56.571 56.400 -0.088 0.000 0.869 610 E CB 0.222 29.878 29.700 -0.075 0.000 0.857 610 E HN 0.459 nan 8.360 nan 0.000 0.505 611 T N -1.156 113.311 114.554 -0.145 0.000 2.868 611 T HA 0.057 4.407 4.350 0.000 0.000 0.292 611 T C 1.478 176.082 174.700 -0.160 0.000 1.028 611 T CA -0.099 61.899 62.100 -0.170 0.000 1.059 611 T CB 1.668 70.396 68.868 -0.234 0.000 0.991 611 T HN 0.001 nan 8.240 nan 0.000 0.531 612 S N 0.871 116.501 115.700 -0.117 0.000 2.402 612 S HA -0.143 4.328 4.470 0.000 0.000 0.229 612 S C 1.651 176.211 174.600 -0.066 0.000 1.021 612 S CA 0.710 58.878 58.200 -0.054 0.000 0.974 612 S CB -0.457 62.718 63.200 -0.043 0.000 0.800 612 S HN 0.867 nan 8.310 nan 0.000 0.484 613 E N 1.670 121.768 120.200 -0.170 0.000 2.122 613 E HA 0.078 4.428 4.350 0.000 0.000 0.190 613 E C 2.228 178.589 176.600 -0.398 0.000 0.977 613 E CA 1.000 57.273 56.400 -0.210 0.000 0.820 613 E CB -1.246 28.345 29.700 -0.181 0.000 0.770 613 E HN 0.571 nan 8.360 nan 0.000 0.462 614 G N 1.050 109.413 108.800 -0.728 0.000 2.402 614 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 614 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 614 G C 1.369 175.893 174.900 -0.628 0.000 1.162 614 G CA 0.676 44.925 45.100 -1.419 0.000 0.777 614 G HN 0.279 nan 8.290 nan 0.000 0.539 615 F N 2.404 122.113 119.950 -0.401 0.000 2.186 615 F HA 0.182 4.709 4.527 -0.000 0.000 0.299 615 F C 2.680 178.425 175.800 -0.091 0.000 1.090 615 F CA 1.038 58.936 58.000 -0.169 0.000 1.307 615 F CB -0.169 38.748 39.000 -0.138 0.000 1.019 615 F HN 0.215 nan 8.300 nan 0.000 0.489 616 A N 0.226 122.947 122.820 -0.164 0.000 1.902 616 A HA -0.129 4.191 4.320 0.000 0.000 0.217 616 A C 2.274 179.764 177.584 -0.158 0.000 1.181 616 A CA 2.227 54.158 52.037 -0.177 0.000 0.623 616 A CB -1.585 17.380 19.000 -0.058 0.000 0.818 616 A HN 0.451 nan 8.150 nan 0.000 0.443 617 V N -2.406 117.447 119.914 -0.102 0.000 2.548 617 V HA -0.092 4.028 4.120 0.000 0.000 0.249 617 V C 2.054 178.196 176.094 0.081 0.000 1.055 617 V CA 1.338 63.655 62.300 0.029 0.000 1.065 617 V CB -0.767 31.133 31.823 0.128 0.000 0.681 617 V HN 0.400 nan 8.190 nan 0.000 0.462 618 I N 0.850 121.444 120.570 0.040 0.000 2.353 618 I HA -0.094 4.076 4.170 0.000 0.000 0.248 618 I C 2.536 178.662 176.117 0.015 0.000 1.119 618 I CA 1.931 63.306 61.300 0.125 0.000 1.417 618 I CB -0.948 37.179 38.000 0.212 0.000 1.078 618 I HN 0.439 nan 8.210 nan 0.000 0.421 619 K N 1.281 121.515 120.400 -0.276 0.000 2.148 619 K HA -0.210 4.110 4.320 0.000 0.000 0.204 619 K C 2.044 178.620 176.600 -0.039 0.000 1.050 619 K CA 1.323 57.433 56.287 -0.297 0.000 0.942 619 K CB 0.065 32.173 32.500 -0.653 0.000 0.724 619 K HN 0.242 nan 8.250 nan 0.000 0.446 620 E N -0.219 119.965 120.200 -0.025 0.000 2.072 620 E HA -0.155 4.195 4.350 0.000 0.000 0.191 620 E C 1.754 178.396 176.600 0.070 0.000 0.985 620 E CA 0.982 57.399 56.400 0.028 0.000 0.801 620 E CB -0.099 29.618 29.700 0.028 0.000 0.750 620 E HN 0.431 nan 8.360 nan 0.000 0.452 621 A N 0.348 123.228 122.820 0.099 0.000 1.930 621 A HA -0.145 4.175 4.320 0.000 0.000 0.217 621 A C 1.965 179.606 177.584 0.096 0.000 1.175 621 A CA 1.009 53.105 52.037 0.098 0.000 0.627 621 A CB -0.771 18.306 19.000 0.127 0.000 0.815 621 A HN 0.482 nan 8.150 nan 0.000 0.443 622 F N 1.051 121.000 119.950 -0.001 0.000 2.113 622 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 622 F C 1.494 177.292 175.800 -0.003 0.000 1.103 622 F CA 2.050 60.044 58.000 -0.011 0.000 1.248 622 F CB -0.008 39.004 39.000 0.020 0.000 0.999 622 F HN 0.227 nan 8.300 nan 0.000 0.475 623 D N -0.583 119.974 120.400 0.262 0.000 2.312 623 D HA -0.096 4.544 4.640 0.000 0.000 0.211 623 D C 2.394 178.719 176.300 0.042 0.000 0.964 623 D CA 1.161 55.262 54.000 0.168 0.000 0.877 623 D CB -0.398 40.487 40.800 0.143 0.000 0.924 623 D HN 0.353 nan 8.370 nan 0.000 0.515 624 S N -0.394 115.315 115.700 0.015 0.000 2.453 624 S HA -0.134 4.336 4.470 0.000 0.000 0.231 624 S C 1.962 176.535 174.600 -0.045 0.000 1.005 624 S CA 1.359 59.551 58.200 -0.013 0.000 0.949 624 S CB -0.713 62.485 63.200 -0.004 0.000 0.774 624 S HN 0.326 nan 8.310 nan 0.000 0.510 625 T N -1.708 112.793 114.554 -0.087 0.000 3.023 625 T HA 0.230 4.580 4.350 0.000 0.000 0.266 625 T C 0.737 175.388 174.700 -0.083 0.000 1.093 625 T CA 0.622 62.655 62.100 -0.112 0.000 1.129 625 T CB -0.225 68.519 68.868 -0.208 0.000 0.899 625 T HN 0.397 nan 8.240 nan 0.000 0.491 626 S N -1.054 114.608 115.700 -0.064 0.000 2.565 626 S HA 0.491 4.961 4.470 0.000 0.000 0.269 626 S C 0.163 174.727 174.600 -0.060 0.000 1.153 626 S CA -0.946 57.234 58.200 -0.032 0.000 0.835 626 S CB 1.536 64.750 63.200 0.023 0.000 1.122 626 S HN 0.199 nan 8.310 nan 0.000 0.462 627 R N 1.060 121.461 120.500 -0.164 0.000 2.092 627 R HA 0.098 4.438 4.340 0.000 0.000 0.231 627 R C 0.887 176.948 176.300 -0.398 0.000 1.119 627 R CA 1.884 57.761 56.100 -0.371 0.000 0.970 627 R CB -0.282 29.619 30.300 -0.666 0.000 0.864 627 R HN 0.637 nan 8.270 nan 0.000 0.440 628 F N 0.183 120.152 119.950 0.032 0.000 2.727 628 F HA 0.333 4.860 4.527 -0.000 0.000 0.302 628 F C 0.831 176.684 175.800 0.088 0.000 1.097 628 F CA -0.514 57.517 58.000 0.051 0.000 1.330 628 F CB 0.201 39.226 39.000 0.042 0.000 1.084 628 F HN -0.101 nan 8.300 nan 0.000 0.578 629 A N 1.925 124.879 122.820 0.222 0.000 2.410 629 A HA 0.438 4.758 4.320 0.000 0.000 0.292 629 A C 0.262 178.025 177.584 0.298 0.000 1.232 629 A CA -0.234 51.973 52.037 0.284 0.000 0.893 629 A CB -0.161 18.927 19.000 0.147 0.000 1.131 629 A HN 0.139 nan 8.150 nan 0.000 0.530 630 R N 3.080 123.753 120.500 0.290 0.000 2.472 630 R HA 0.206 4.546 4.340 0.000 0.000 0.294 630 R C -1.234 175.136 176.300 0.117 0.000 1.243 630 R CA -0.775 55.438 56.100 0.187 0.000 1.023 630 R CB 1.056 31.438 30.300 0.137 0.000 1.157 630 R HN 0.668 nan 8.270 nan 0.000 0.530 631 L N 3.029 124.260 121.223 0.013 0.000 2.462 631 L HA 0.052 4.392 4.340 0.000 0.000 0.272 631 L C 0.386 177.295 176.870 0.064 0.000 1.166 631 L CA 0.774 55.492 54.840 -0.203 0.000 0.880 631 L CB 0.498 42.279 42.059 -0.463 0.000 1.142 631 L HN 0.445 nan 8.230 nan 0.000 0.473 632 Q N 3.394 123.237 119.800 0.072 0.000 2.189 632 Q HA 0.257 4.597 4.340 0.000 0.000 0.193 632 Q C -0.355 175.731 176.000 0.144 0.000 1.034 632 Q CA -0.844 55.029 55.803 0.118 0.000 1.062 632 Q CB 0.475 29.241 28.738 0.046 0.000 1.118 632 Q HN 0.489 nan 8.270 nan 0.000 0.569 633 K N 1.084 121.452 120.400 -0.053 0.000 2.511 633 K HA -0.017 4.303 4.320 0.000 0.000 0.280 633 K C -0.763 175.761 176.600 -0.126 0.000 1.008 633 K CA 0.049 56.171 56.287 -0.275 0.000 1.050 633 K CB 0.139 32.482 32.500 -0.262 0.000 0.889 633 K HN 0.392 nan 8.250 nan 0.000 0.484 634 L N 3.730 124.862 121.223 -0.152 0.000 2.417 634 L HA 0.115 4.455 4.340 0.000 0.000 0.268 634 L C 0.491 177.326 176.870 -0.059 0.000 1.158 634 L CA -0.291 54.503 54.840 -0.077 0.000 0.819 634 L CB 0.582 42.597 42.059 -0.074 0.000 1.112 634 L HN 0.602 nan 8.230 nan 0.000 0.458 635 H N 1.835 120.871 119.070 -0.057 0.000 2.587 635 H HA 0.365 4.921 4.556 0.000 0.000 0.325 635 H C -1.024 174.364 175.328 0.101 0.000 1.012 635 H CA -0.492 55.567 56.048 0.018 0.000 1.213 635 H CB 1.455 31.238 29.762 0.036 0.000 1.431 635 H HN 0.689 nan 8.280 nan 0.000 0.492 636 T N 1.588 116.260 114.554 0.197 0.000 2.885 636 T HA 0.666 5.017 4.350 0.000 0.000 0.285 636 T C -0.382 174.420 174.700 0.169 0.000 1.019 636 T CA -0.957 61.235 62.100 0.154 0.000 1.010 636 T CB 1.837 70.713 68.868 0.013 0.000 1.022 636 T HN 0.371 nan 8.240 nan 0.000 0.466 637 S N 1.361 117.084 115.700 0.039 0.000 2.571 637 S HA 0.579 5.049 4.470 0.000 0.000 0.284 637 S C -0.613 173.994 174.600 0.010 0.000 1.128 637 S CA -0.751 57.455 58.200 0.010 0.000 0.970 637 S CB 0.861 64.025 63.200 -0.060 0.000 1.039 637 S HN 0.724 nan 8.310 nan 0.000 0.485 638 I N 2.350 122.937 120.570 0.028 0.000 2.488 638 I HA 0.638 4.808 4.170 0.000 0.000 0.299 638 I C 0.146 176.302 176.117 0.066 0.000 0.984 638 I CA -0.431 60.893 61.300 0.041 0.000 1.250 638 I CB 1.498 39.503 38.000 0.008 0.000 1.389 638 I HN 0.719 nan 8.210 nan 0.000 0.488 639 A N 4.841 127.725 122.820 0.107 0.000 2.815 639 A HA 0.666 4.986 4.320 0.000 0.000 0.318 639 A C 0.323 177.943 177.584 0.061 0.000 1.186 639 A CA 0.103 52.196 52.037 0.094 0.000 0.754 639 A CB 0.249 19.344 19.000 0.159 0.000 1.151 639 A HN 1.080 nan 8.150 nan 0.000 0.452 640 G N 2.867 111.684 108.800 0.028 0.000 2.561 640 G HA2 -0.376 3.584 3.960 0.000 0.000 0.289 640 G HA3 -0.376 3.584 3.960 0.000 0.000 0.289 640 G C 1.130 176.025 174.900 -0.007 0.000 1.169 640 G CA 0.846 45.952 45.100 0.011 0.000 0.980 640 G HN 1.602 nan 8.290 nan 0.000 0.550 641 R N 1.507 121.997 120.500 -0.017 0.000 2.313 641 R HA 0.143 4.483 4.340 0.000 0.000 0.199 641 R C 0.679 176.935 176.300 -0.073 0.000 0.958 641 R CA 0.748 56.823 56.100 -0.042 0.000 1.047 641 R CB -0.475 29.802 30.300 -0.038 0.000 0.955 641 R HN 0.585 nan 8.270 nan 0.000 0.481 642 N N 1.103 119.764 118.700 -0.065 0.000 2.525 642 N HA 0.173 4.913 4.740 0.000 0.000 0.271 642 N C -1.327 174.080 175.510 -0.172 0.000 1.194 642 N CA -0.422 52.535 53.050 -0.155 0.000 0.964 642 N CB 1.052 39.468 38.487 -0.119 0.000 1.126 642 N HN -0.014 nan 8.380 nan 0.000 0.452 643 L N 2.999 124.034 121.223 -0.314 0.000 2.406 643 L HA 0.393 4.733 4.340 0.000 0.000 0.272 643 L C -1.777 174.852 176.870 -0.402 0.000 0.980 643 L CA -0.647 54.051 54.840 -0.237 0.000 0.831 643 L CB 0.877 42.835 42.059 -0.168 0.000 1.253 643 L HN 0.418 nan 8.230 nan 0.000 0.406 644 Y N 5.738 125.898 120.300 -0.232 0.000 2.335 644 Y HA 0.621 5.171 4.550 0.000 0.000 0.339 644 Y C -0.090 175.676 175.900 -0.224 0.000 0.987 644 Y CA -0.465 57.443 58.100 -0.320 0.000 1.140 644 Y CB 1.267 39.257 38.460 -0.784 0.000 1.173 644 Y HN 0.383 nan 8.280 nan 0.000 0.486 645 I N 4.200 124.822 120.570 0.086 0.000 2.382 645 I HA 0.396 4.566 4.170 0.000 0.000 0.286 645 I C -0.194 176.001 176.117 0.130 0.000 1.002 645 I CA -0.796 60.523 61.300 0.033 0.000 1.135 645 I CB 1.591 39.529 38.000 -0.103 0.000 1.288 645 I HN 0.461 nan 8.210 nan 0.000 0.448 646 R N 6.415 127.008 120.500 0.156 0.000 2.287 646 R HA 0.411 4.751 4.340 0.000 0.000 0.327 646 R C -1.225 175.076 176.300 0.002 0.000 1.109 646 R CA -0.554 55.657 56.100 0.185 0.000 1.013 646 R CB 0.364 30.766 30.300 0.170 0.000 1.126 646 R HN 0.360 nan 8.270 nan 0.000 0.503 647 F N 2.322 122.364 119.950 0.153 0.000 2.427 647 F HA 0.192 4.719 4.527 0.000 0.000 0.352 647 F C 0.711 176.538 175.800 0.044 0.000 1.100 647 F CA 0.196 58.237 58.000 0.068 0.000 1.191 647 F CB 1.154 40.235 39.000 0.135 0.000 1.128 647 F HN 0.366 nan 8.300 nan 0.000 0.533 648 Q N 2.312 122.181 119.800 0.116 0.000 2.347 648 Q HA 0.647 4.987 4.340 0.000 0.000 0.271 648 Q C -1.298 174.727 176.000 0.041 0.000 1.064 648 Q CA -0.603 55.254 55.803 0.089 0.000 0.800 648 Q CB 2.143 30.916 28.738 0.058 0.000 1.304 648 Q HN 0.703 nan 8.270 nan 0.000 0.438 649 S N 2.283 118.049 115.700 0.110 0.000 2.543 649 S HA 0.501 4.971 4.470 0.000 0.000 0.274 649 S C -1.452 173.237 174.600 0.149 0.000 1.149 649 S CA -0.726 57.557 58.200 0.138 0.000 0.866 649 S CB 1.287 64.648 63.200 0.268 0.000 1.111 649 S HN 0.737 nan 8.310 nan 0.000 0.457 650 R N 1.106 121.687 120.500 0.135 0.000 2.738 650 R HA 0.419 4.759 4.340 0.000 0.000 0.268 650 R C 0.516 176.902 176.300 0.142 0.000 1.062 650 R CA 0.693 56.862 56.100 0.115 0.000 1.158 650 R CB 0.553 30.917 30.300 0.106 0.000 1.046 650 R HN 0.731 nan 8.270 nan 0.000 0.493 651 S N -0.218 115.525 115.700 0.073 0.000 3.025 651 S HA 0.296 4.766 4.470 0.000 0.000 0.251 651 S C 0.756 175.237 174.600 -0.198 0.000 0.954 651 S CA -0.258 57.958 58.200 0.026 0.000 1.092 651 S CB 0.600 63.811 63.200 0.018 0.000 1.079 651 S HN 1.044 nan 8.310 nan 0.000 0.543 652 G N 3.078 111.745 108.800 -0.221 0.000 2.591 652 G HA2 -0.335 3.625 3.960 0.000 0.000 0.298 652 G HA3 -0.335 3.625 3.960 0.000 0.000 0.298 652 G C 0.171 174.896 174.900 -0.292 0.000 1.195 652 G CA 0.794 45.604 45.100 -0.484 0.000 0.989 652 G HN 0.478 nan 8.290 nan 0.000 0.551 653 D N 1.962 122.157 120.400 -0.343 0.000 2.349 653 D HA 0.418 5.058 4.640 0.000 0.000 0.214 653 D C 1.411 177.611 176.300 -0.167 0.000 1.063 653 D CA 0.790 54.673 54.000 -0.195 0.000 0.847 653 D CB 0.263 40.967 40.800 -0.159 0.000 0.933 653 D HN 0.741 nan 8.370 nan 0.000 0.513 654 A N 1.131 123.832 122.820 -0.198 0.000 2.332 654 A HA 0.175 4.495 4.320 0.000 0.000 0.258 654 A C 1.367 178.897 177.584 -0.090 0.000 1.087 654 A CA -0.356 51.602 52.037 -0.132 0.000 0.802 654 A CB 0.888 19.812 19.000 -0.126 0.000 1.042 654 A HN -0.007 nan 8.150 nan 0.000 0.489 655 M N 1.093 120.651 119.600 -0.069 0.000 2.159 655 M HA -0.043 4.437 4.480 0.000 0.000 0.263 655 M C 1.318 177.611 176.300 -0.013 0.000 1.063 655 M CA 2.635 57.908 55.300 -0.044 0.000 1.110 655 M CB -0.750 31.823 32.600 -0.045 0.000 1.374 655 M HN 1.674 nan 8.290 nan 0.000 0.411 656 G N -0.255 108.539 108.800 -0.011 0.000 2.163 656 G HA2 -0.233 3.727 3.960 0.000 0.000 0.213 656 G HA3 -0.233 3.727 3.960 0.000 0.000 0.213 656 G C 0.791 175.713 174.900 0.038 0.000 0.991 656 G CA 0.604 45.713 45.100 0.016 0.000 0.653 656 G HN 0.437 nan 8.290 nan 0.000 0.518 657 M N 0.684 120.302 119.600 0.030 0.000 2.080 657 M HA -0.062 4.418 4.480 0.000 0.000 0.260 657 M C 2.204 178.522 176.300 0.030 0.000 1.068 657 M CA 2.239 57.563 55.300 0.040 0.000 1.109 657 M CB -0.747 31.874 32.600 0.034 0.000 1.342 657 M HN 0.297 nan 8.290 nan 0.000 0.405 658 N N 0.124 118.833 118.700 0.015 0.000 2.244 658 N HA -0.151 4.589 4.740 0.000 0.000 0.183 658 N C 1.760 177.264 175.510 -0.010 0.000 1.016 658 N CA 1.302 54.355 53.050 0.003 0.000 0.866 658 N CB -0.387 38.101 38.487 0.002 0.000 0.980 658 N HN 0.488 nan 8.380 nan 0.000 0.430 659 M N 0.094 119.695 119.600 0.000 0.000 2.160 659 M HA -0.044 4.436 4.480 0.000 0.000 0.264 659 M C 1.527 177.792 176.300 -0.059 0.000 1.073 659 M CA 1.141 56.433 55.300 -0.014 0.000 1.142 659 M CB -0.031 32.592 32.600 0.037 0.000 1.358 659 M HN -0.072 nan 8.290 nan 0.000 0.422 660 I N 0.311 120.898 120.570 0.028 0.000 2.493 660 I HA -0.199 3.971 4.170 0.000 0.000 0.254 660 I C 2.354 178.473 176.117 0.003 0.000 1.160 660 I CA 0.978 62.340 61.300 0.103 0.000 1.445 660 I CB -0.323 37.818 38.000 0.235 0.000 1.086 660 I HN 0.236 nan 8.210 nan 0.000 0.433 661 S N -0.126 115.567 115.700 -0.013 0.000 2.383 661 S HA -0.164 4.306 4.470 0.000 0.000 0.227 661 S C 2.045 176.581 174.600 -0.107 0.000 1.026 661 S CA 1.098 59.279 58.200 -0.032 0.000 0.981 661 S CB -0.134 63.064 63.200 -0.004 0.000 0.818 661 S HN 0.355 nan 8.310 nan 0.000 0.472 662 K N 0.577 120.893 120.400 -0.139 0.000 2.103 662 K HA -0.022 4.298 4.320 0.000 0.000 0.204 662 K C 2.229 178.646 176.600 -0.305 0.000 1.052 662 K CA 0.989 57.172 56.287 -0.172 0.000 0.945 662 K CB -0.389 32.029 32.500 -0.136 0.000 0.722 662 K HN 0.387 nan 8.250 nan 0.000 0.443 663 G N -0.335 108.137 108.800 -0.546 0.000 2.408 663 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 663 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 663 G C 1.393 175.858 174.900 -0.725 0.000 1.150 663 G CA 1.095 45.542 45.100 -1.089 0.000 0.776 663 G HN 0.246 nan 8.290 nan 0.000 0.542 664 T N 0.619 114.910 114.554 -0.439 0.000 2.857 664 T HA -0.020 4.330 4.350 0.000 0.000 0.266 664 T C 2.167 176.690 174.700 -0.296 0.000 1.048 664 T CA 1.289 63.117 62.100 -0.453 0.000 1.139 664 T CB -0.080 68.610 68.868 -0.297 0.000 0.874 664 T HN 0.421 nan 8.240 nan 0.000 0.455 665 E N 0.577 120.668 120.200 -0.182 0.000 2.077 665 E HA -0.129 4.221 4.350 0.000 0.000 0.193 665 E C 2.220 178.779 176.600 -0.069 0.000 0.989 665 E CA 0.951 57.295 56.400 -0.093 0.000 0.800 665 E CB -0.030 29.628 29.700 -0.071 0.000 0.746 665 E HN 0.146 nan 8.360 nan 0.000 0.452 666 K N 0.651 120.989 120.400 -0.103 0.000 2.217 666 K HA -0.003 4.317 4.320 0.000 0.000 0.202 666 K C 1.665 178.271 176.600 0.010 0.000 1.051 666 K CA 1.001 57.257 56.287 -0.052 0.000 0.952 666 K CB -0.076 32.375 32.500 -0.083 0.000 0.736 666 K HN 0.089 nan 8.250 nan 0.000 0.453 667 A N 0.257 123.076 122.820 -0.002 0.000 1.897 667 A HA -0.021 4.299 4.320 0.000 0.000 0.215 667 A C 2.030 179.722 177.584 0.181 0.000 1.181 667 A CA 1.103 53.215 52.037 0.126 0.000 0.620 667 A CB -0.508 18.575 19.000 0.138 0.000 0.821 667 A HN 0.273 nan 8.150 nan 0.000 0.443 668 L N -0.577 120.708 121.223 0.104 0.000 2.217 668 L HA -0.094 4.246 4.340 0.000 0.000 0.211 668 L C 2.821 179.796 176.870 0.175 0.000 1.107 668 L CA 1.233 56.173 54.840 0.167 0.000 0.783 668 L CB -0.265 41.864 42.059 0.115 0.000 0.919 668 L HN 0.499 nan 8.230 nan 0.000 0.442 669 S N 0.129 115.904 115.700 0.126 0.000 2.383 669 S HA -0.198 4.272 4.470 0.000 0.000 0.227 669 S C 2.046 176.730 174.600 0.140 0.000 1.026 669 S CA 1.391 59.661 58.200 0.117 0.000 0.981 669 S CB 0.034 63.261 63.200 0.044 0.000 0.818 669 S HN 0.213 nan 8.310 nan 0.000 0.472 670 K N 0.953 121.453 120.400 0.167 0.000 2.103 670 K HA 0.130 4.450 4.320 0.000 0.000 0.204 670 K C 1.856 178.650 176.600 0.323 0.000 1.052 670 K CA 0.971 57.389 56.287 0.219 0.000 0.945 670 K CB -0.768 31.884 32.500 0.253 0.000 0.722 670 K HN 0.381 nan 8.250 nan 0.000 0.443 671 L N 0.518 121.935 121.223 0.323 0.000 2.217 671 L HA -0.074 4.266 4.340 0.000 0.000 0.211 671 L C 2.129 179.170 176.870 0.286 0.000 1.107 671 L CA 1.693 56.725 54.840 0.320 0.000 0.783 671 L CB -0.673 41.557 42.059 0.286 0.000 0.919 671 L HN 0.410 nan 8.230 nan 0.000 0.442 672 H N 0.120 119.268 119.070 0.131 0.000 2.423 672 H HA -0.096 4.460 4.556 0.000 0.000 0.297 672 H C 1.901 177.231 175.328 0.002 0.000 1.075 672 H CA 1.783 57.875 56.048 0.073 0.000 1.342 672 H CB 0.289 30.077 29.762 0.043 0.000 1.395 672 H HN 0.514 nan 8.280 nan 0.000 0.530 673 E N -0.743 119.533 120.200 0.127 0.000 2.110 673 E HA -0.185 4.165 4.350 0.000 0.000 0.193 673 E C 1.711 178.136 176.600 -0.292 0.000 0.988 673 E CA 1.130 57.460 56.400 -0.117 0.000 0.804 673 E CB -0.075 29.479 29.700 -0.242 0.000 0.745 673 E HN 0.562 nan 8.360 nan 0.000 0.458 674 Y N -1.293 118.891 120.300 -0.194 0.000 2.420 674 Y HA 0.047 4.597 4.550 0.000 0.000 0.292 674 Y C 0.435 175.787 175.900 -0.914 0.000 1.119 674 Y CA 0.346 58.096 58.100 -0.583 0.000 1.229 674 Y CB 0.528 38.451 38.460 -0.896 0.000 1.026 674 Y HN -0.103 nan 8.280 nan 0.000 0.554 675 F N 0.607 120.507 119.950 -0.083 0.000 2.809 675 F HA 0.336 4.863 4.527 0.000 0.000 0.369 675 F C -2.039 173.694 175.800 -0.111 0.000 1.225 675 F CA -2.335 55.592 58.000 -0.121 0.000 1.201 675 F CB 1.164 40.055 39.000 -0.182 0.000 1.527 675 F HN -0.176 nan 8.300 nan 0.000 0.565 676 P HA -0.109 nan 4.420 nan 0.000 0.226 676 P C 0.698 177.992 177.300 -0.010 0.000 1.153 676 P CA 1.250 64.421 63.100 0.118 0.000 0.777 676 P CB 0.353 32.124 31.700 0.117 0.000 0.794 677 E N -0.922 119.267 120.200 -0.018 0.000 2.481 677 E HA 0.053 4.403 4.350 0.000 0.000 0.195 677 E C 1.082 177.620 176.600 -0.103 0.000 1.047 677 E CA -0.232 56.146 56.400 -0.037 0.000 0.867 677 E CB -0.158 29.542 29.700 -0.000 0.000 0.858 677 E HN 0.283 nan 8.360 nan 0.000 0.513 678 M N 2.020 121.517 119.600 -0.172 0.000 2.248 678 M HA -0.046 4.434 4.480 0.000 0.000 0.345 678 M C -0.259 175.887 176.300 -0.257 0.000 1.243 678 M CA 0.610 55.787 55.300 -0.205 0.000 1.090 678 M CB 0.581 33.063 32.600 -0.196 0.000 1.683 678 M HN -0.128 nan 8.290 nan 0.000 0.450 679 Q N 5.659 125.370 119.800 -0.149 0.000 2.333 679 Q HA 0.386 4.726 4.340 0.000 0.000 0.268 679 Q C -1.447 174.510 176.000 -0.071 0.000 1.007 679 Q CA -0.579 55.167 55.803 -0.095 0.000 0.810 679 Q CB 1.085 29.788 28.738 -0.059 0.000 1.264 679 Q HN 0.821 nan 8.270 nan 0.000 0.452 680 I N 5.660 126.211 120.570 -0.032 0.000 2.389 680 I HA -0.078 4.092 4.170 0.000 0.000 0.295 680 I C 1.052 177.165 176.117 -0.007 0.000 1.117 680 I CA -0.119 61.177 61.300 -0.006 0.000 1.317 680 I CB 0.500 38.522 38.000 0.035 0.000 1.431 680 I HN 0.703 nan 8.210 nan 0.000 0.521 681 L N 7.172 128.378 121.223 -0.028 0.000 2.095 681 L HA 0.267 4.607 4.340 0.000 0.000 0.204 681 L C 0.857 177.729 176.870 0.004 0.000 1.080 681 L CA 1.200 56.028 54.840 -0.019 0.000 0.759 681 L CB -0.038 41.995 42.059 -0.044 0.000 0.914 681 L HN 0.661 nan 8.230 nan 0.000 0.439 682 A N -2.338 120.489 122.820 0.013 0.000 2.540 682 A HA 0.421 4.741 4.320 0.000 0.000 0.297 682 A C 0.265 177.884 177.584 0.058 0.000 1.056 682 A CA 0.103 52.163 52.037 0.039 0.000 0.700 682 A CB 0.585 19.616 19.000 0.051 0.000 1.280 682 A HN -0.120 nan 8.150 nan 0.000 0.398 683 V N 1.536 121.487 119.914 0.061 0.000 2.626 683 V HA 0.031 4.151 4.120 0.000 0.000 0.252 683 V C 0.985 177.145 176.094 0.110 0.000 1.067 683 V CA 2.621 64.966 62.300 0.075 0.000 1.081 683 V CB 0.154 32.007 31.823 0.049 0.000 0.686 683 V HN 1.124 nan 8.190 nan 0.000 0.468 684 S N -0.490 115.275 115.700 0.108 0.000 2.596 684 S HA 0.617 5.087 4.470 0.000 0.000 0.318 684 S C 0.499 175.189 174.600 0.150 0.000 1.097 684 S CA -0.031 58.252 58.200 0.139 0.000 1.080 684 S CB 1.261 64.531 63.200 0.116 0.000 0.991 684 S HN 0.470 nan 8.310 nan 0.000 0.471 685 G N 3.138 112.065 108.800 0.211 0.000 3.609 685 G HA2 0.203 4.163 3.960 0.000 0.000 0.280 685 G HA3 0.203 4.163 3.960 0.000 0.000 0.280 685 G C 0.385 175.468 174.900 0.304 0.000 1.155 685 G CA -0.600 44.663 45.100 0.272 0.000 0.876 685 G HN 0.824 nan 8.290 nan 0.000 0.535 686 N N -1.473 117.357 118.700 0.218 0.000 2.753 686 N HA -0.236 4.504 4.740 0.000 0.000 0.251 686 N C 0.324 175.952 175.510 0.197 0.000 1.097 686 N CA 0.817 53.967 53.050 0.166 0.000 0.786 686 N CB -1.547 37.010 38.487 0.117 0.000 1.137 686 N HN 0.538 nan 8.380 nan 0.000 0.566 687 Y N -0.339 120.022 120.300 0.102 0.000 2.468 687 Y HA 0.232 4.782 4.550 0.000 0.000 0.268 687 Y C 1.700 177.639 175.900 0.065 0.000 1.177 687 Y CA -0.106 58.032 58.100 0.063 0.000 1.265 687 Y CB 0.024 38.568 38.460 0.141 0.000 1.103 687 Y HN 0.357 nan 8.280 nan 0.000 0.522 688 C N -0.925 118.429 119.300 0.090 0.000 2.473 688 C HA -0.028 4.432 4.460 0.000 0.000 0.279 688 C C 1.149 176.113 174.990 -0.043 0.000 1.250 688 C CA 0.934 59.981 59.018 0.049 0.000 1.713 688 C CB -1.149 26.649 27.740 0.097 0.000 2.066 688 C HN 0.312 nan 8.230 nan 0.000 0.474 689 T N 0.974 115.506 114.554 -0.038 0.000 2.794 689 T HA 0.382 4.732 4.350 0.000 0.000 0.280 689 T C -1.058 173.660 174.700 0.030 0.000 0.987 689 T CA 0.103 62.207 62.100 0.007 0.000 0.993 689 T CB 1.353 70.215 68.868 -0.011 0.000 0.939 689 T HN 0.297 nan 8.240 nan 0.000 0.449 690 D N 2.233 122.662 120.400 0.049 0.000 2.280 690 D HA 0.305 4.945 4.640 0.000 0.000 0.236 690 D C 0.145 176.472 176.300 0.045 0.000 1.082 690 D CA -0.434 53.597 54.000 0.051 0.000 0.834 690 D CB 0.438 41.275 40.800 0.061 0.000 1.100 690 D HN 0.496 nan 8.370 nan 0.000 0.486 691 K N 0.824 121.249 120.400 0.042 0.000 3.209 691 K HA -0.240 4.080 4.320 0.000 0.000 0.289 691 K C -0.533 176.081 176.600 0.024 0.000 1.191 691 K CA 0.800 57.108 56.287 0.035 0.000 0.851 691 K CB -0.966 31.557 32.500 0.039 0.000 1.242 691 K HN 0.325 nan 8.250 nan 0.000 0.480 692 K N 0.094 120.507 120.400 0.021 0.000 2.435 692 K HA 0.389 4.709 4.320 0.000 0.000 0.251 692 K C -2.698 173.903 176.600 0.002 0.000 0.954 692 K CA -2.093 54.200 56.287 0.010 0.000 0.820 692 K CB 1.327 33.835 32.500 0.015 0.000 1.292 692 K HN -0.229 nan 8.250 nan 0.000 0.436 693 P HA 0.261 nan 4.420 nan 0.000 0.271 693 P C -1.401 175.889 177.300 -0.017 0.000 1.220 693 P CA -0.369 62.717 63.100 -0.023 0.000 0.768 693 P CB 1.006 32.679 31.700 -0.045 0.000 0.848 694 A N 2.354 125.169 122.820 -0.009 0.000 2.513 694 A HA 0.557 4.877 4.320 0.000 0.000 0.296 694 A C 0.848 178.446 177.584 0.022 0.000 1.052 694 A CA -0.134 51.899 52.037 -0.007 0.000 0.714 694 A CB 1.132 20.120 19.000 -0.021 0.000 1.279 694 A HN 0.391 nan 8.150 nan 0.000 0.397 695 A N 1.893 124.727 122.820 0.024 0.000 2.019 695 A HA -0.044 4.276 4.320 0.000 0.000 0.219 695 A C 1.746 179.382 177.584 0.087 0.000 1.164 695 A CA 1.779 53.870 52.037 0.089 0.000 0.644 695 A CB -0.536 18.505 19.000 0.068 0.000 0.805 695 A HN 1.250 nan 8.150 nan 0.000 0.449 696 I N -0.269 120.285 120.570 -0.027 0.000 2.286 696 I HA -0.255 3.915 4.170 0.000 0.000 0.248 696 I C 1.804 177.868 176.117 -0.089 0.000 1.115 696 I CA 1.487 62.708 61.300 -0.131 0.000 1.392 696 I CB -0.149 37.653 38.000 -0.330 0.000 1.065 696 I HN 0.272 nan 8.210 nan 0.000 0.418 697 N N 0.470 119.158 118.700 -0.021 0.000 2.188 697 N HA -0.245 4.495 4.740 0.000 0.000 0.184 697 N C 1.467 177.034 175.510 0.094 0.000 1.018 697 N CA 1.395 54.458 53.050 0.022 0.000 0.858 697 N CB -0.613 37.904 38.487 0.049 0.000 0.989 697 N HN 0.612 nan 8.380 nan 0.000 0.426 698 W N 1.288 122.563 121.300 -0.042 0.000 2.363 698 W HA -0.048 4.612 4.660 0.000 0.000 0.296 698 W C 1.332 177.839 176.519 -0.020 0.000 1.212 698 W CA 0.810 58.146 57.345 -0.016 0.000 1.260 698 W CB -0.050 29.413 29.460 0.006 0.000 1.131 698 W HN 0.002 nan 8.180 nan 0.000 0.530 699 I N 0.035 120.581 120.570 -0.042 0.000 2.628 699 I HA -0.138 4.032 4.170 0.000 0.000 0.255 699 I C 2.286 178.317 176.117 -0.144 0.000 1.119 699 I CA 0.894 62.111 61.300 -0.140 0.000 1.448 699 I CB -0.422 37.569 38.000 -0.015 0.000 1.133 699 I HN -0.249 nan 8.210 nan 0.000 0.438 700 E N 0.909 121.042 120.200 -0.111 0.000 2.400 700 E HA 0.184 4.534 4.350 0.000 0.000 0.195 700 E C 0.779 177.326 176.600 -0.088 0.000 1.012 700 E CA 0.546 56.887 56.400 -0.099 0.000 0.875 700 E CB 0.442 30.064 29.700 -0.130 0.000 0.859 700 E HN 0.403 nan 8.360 nan 0.000 0.498 701 G N 1.675 110.420 108.800 -0.091 0.000 2.716 701 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 701 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 701 G C -0.512 174.368 174.900 -0.034 0.000 1.337 701 G CA -0.071 44.990 45.100 -0.065 0.000 0.829 701 G HN 0.195 nan 8.290 nan 0.000 0.599 702 R N 0.821 121.315 120.500 -0.009 0.000 2.566 702 R HA 0.607 4.948 4.340 0.000 0.000 0.271 702 R C 1.106 177.421 176.300 0.024 0.000 1.071 702 R CA 0.755 56.861 56.100 0.010 0.000 0.915 702 R CB 1.229 31.539 30.300 0.016 0.000 1.228 702 R HN 2.731 nan 8.270 nan 0.000 0.449 703 G N 3.384 112.202 108.800 0.030 0.000 2.596 703 G HA2 -0.294 3.666 3.960 0.000 0.000 0.304 703 G HA3 -0.294 3.666 3.960 0.000 0.000 0.304 703 G C -1.078 173.834 174.900 0.019 0.000 1.189 703 G CA 0.212 45.330 45.100 0.030 0.000 0.986 703 G HN 0.488 nan 8.290 nan 0.000 0.548 704 K N 1.384 121.795 120.400 0.018 0.000 2.240 704 K HA 0.596 4.916 4.320 0.000 0.000 0.271 704 K C -0.565 176.036 176.600 0.001 0.000 1.018 704 K CA -0.315 55.977 56.287 0.007 0.000 0.874 704 K CB 1.698 34.202 32.500 0.006 0.000 1.098 704 K HN 0.420 nan 8.250 nan 0.000 0.458 705 S N 1.650 117.341 115.700 -0.015 0.000 2.475 705 S HA 0.496 4.966 4.470 0.000 0.000 0.281 705 S C -0.046 174.537 174.600 -0.029 0.000 1.198 705 S CA -0.782 57.398 58.200 -0.033 0.000 1.063 705 S CB 1.029 64.195 63.200 -0.058 0.000 0.972 705 S HN 0.304 nan 8.310 nan 0.000 0.486 706 V N 3.088 122.985 119.914 -0.028 0.000 2.841 706 V HA 0.659 4.779 4.120 0.000 0.000 0.310 706 V C -0.568 175.512 176.094 -0.024 0.000 1.090 706 V CA -0.776 61.511 62.300 -0.022 0.000 0.930 706 V CB 2.039 33.853 31.823 -0.015 0.000 1.014 706 V HN 0.615 nan 8.190 nan 0.000 0.425 707 V N 3.178 123.081 119.914 -0.018 0.000 2.823 707 V HA 0.825 4.945 4.120 0.000 0.000 0.312 707 V C -0.958 175.130 176.094 -0.010 0.000 1.072 707 V CA -0.194 62.098 62.300 -0.013 0.000 0.937 707 V CB 1.918 33.737 31.823 -0.008 0.000 1.013 707 V HN 1.159 nan 8.190 nan 0.000 0.430 708 C N 5.533 124.823 119.300 -0.017 0.000 2.994 708 C HA 0.928 5.388 4.460 0.000 0.000 0.305 708 C C -1.011 173.945 174.990 -0.056 0.000 1.251 708 C CA -0.018 58.984 59.018 -0.026 0.000 1.478 708 C CB 1.535 29.256 27.740 -0.032 0.000 1.922 708 C HN 1.124 nan 8.230 nan 0.000 0.472 709 E N 2.841 123.001 120.200 -0.066 0.000 2.430 709 E HA 0.800 5.150 4.350 0.000 0.000 0.279 709 E C -1.413 175.111 176.600 -0.127 0.000 1.003 709 E CA -0.737 55.568 56.400 -0.159 0.000 0.801 709 E CB 1.831 31.480 29.700 -0.085 0.000 1.313 709 E HN 1.279 nan 8.360 nan 0.000 0.459 710 A N 0.816 123.508 122.820 -0.214 0.000 2.599 710 A HA 0.542 4.863 4.320 0.000 0.000 0.294 710 A C -1.661 175.870 177.584 -0.088 0.000 1.055 710 A CA -0.670 51.310 52.037 -0.095 0.000 0.683 710 A CB 1.788 20.749 19.000 -0.065 0.000 1.278 710 A HN 0.354 nan 8.150 nan 0.000 0.412 711 V N 2.668 122.592 119.914 0.017 0.000 2.417 711 V HA 0.452 4.572 4.120 0.000 0.000 0.291 711 V C -0.657 175.454 176.094 0.029 0.000 1.024 711 V CA -0.508 61.827 62.300 0.057 0.000 0.861 711 V CB 1.401 33.289 31.823 0.108 0.000 0.985 711 V HN 0.635 nan 8.190 nan 0.000 0.436 712 I N 6.593 127.177 120.570 0.023 0.000 2.328 712 I HA 0.399 4.569 4.170 0.000 0.000 0.287 712 I C -2.345 173.786 176.117 0.024 0.000 1.012 712 I CA -2.924 58.386 61.300 0.016 0.000 1.195 712 I CB 1.138 39.141 38.000 0.006 0.000 1.350 712 I HN 0.343 nan 8.210 nan 0.000 0.464 713 P HA -0.000 nan 4.420 nan 0.000 0.266 713 P C 0.788 178.100 177.300 0.020 0.000 1.186 713 P CA 0.177 63.290 63.100 0.023 0.000 0.767 713 P CB 0.833 32.544 31.700 0.019 0.000 0.820 714 A N 3.737 126.570 122.820 0.021 0.000 1.940 714 A HA -0.247 4.073 4.320 0.000 0.000 0.219 714 A C 2.089 179.683 177.584 0.016 0.000 1.176 714 A CA 1.892 53.940 52.037 0.019 0.000 0.631 714 A CB -1.025 17.986 19.000 0.018 0.000 0.814 714 A HN 0.586 nan 8.150 nan 0.000 0.446 715 K N -0.408 120.001 120.400 0.015 0.000 2.057 715 K HA -0.069 4.251 4.320 0.000 0.000 0.206 715 K C 1.703 178.311 176.600 0.014 0.000 1.050 715 K CA 1.499 57.794 56.287 0.014 0.000 0.935 715 K CB -0.202 32.306 32.500 0.013 0.000 0.715 715 K HN 0.235 nan 8.250 nan 0.000 0.439 716 V N 0.587 120.509 119.914 0.014 0.000 2.427 716 V HA -0.187 3.933 4.120 0.000 0.000 0.248 716 V C 2.187 178.288 176.094 0.012 0.000 1.051 716 V CA 1.289 63.597 62.300 0.013 0.000 1.048 716 V CB 0.015 31.845 31.823 0.012 0.000 0.666 716 V HN 0.154 nan 8.190 nan 0.000 0.456 717 V N 0.000 119.922 119.914 0.012 0.000 2.427 717 V HA -0.226 3.894 4.120 0.000 0.000 0.248 717 V C 2.512 178.614 176.094 0.013 0.000 1.051 717 V CA 2.266 64.572 62.300 0.011 0.000 1.048 717 V CB -0.731 31.100 31.823 0.012 0.000 0.666 717 V HN 0.487 nan 8.190 nan 0.000 0.456 718 R N 0.046 120.556 120.500 0.016 0.000 2.062 718 R HA -0.127 4.213 4.340 0.000 0.000 0.229 718 R C 2.267 178.580 176.300 0.023 0.000 1.128 718 R CA 1.774 57.886 56.100 0.020 0.000 0.960 718 R CB -0.055 30.256 30.300 0.018 0.000 0.855 718 R HN 0.594 nan 8.270 nan 0.000 0.432 719 E N -0.841 119.370 120.200 0.019 0.000 2.140 719 E HA -0.054 4.296 4.350 0.000 0.000 0.191 719 E C 1.885 178.497 176.600 0.021 0.000 0.973 719 E CA 0.932 57.344 56.400 0.020 0.000 0.829 719 E CB 0.430 30.139 29.700 0.016 0.000 0.781 719 E HN 0.134 nan 8.360 nan 0.000 0.466 720 V N 1.027 120.950 119.914 0.016 0.000 2.426 720 V HA -0.097 4.023 4.120 0.000 0.000 0.242 720 V C 2.011 178.112 176.094 0.010 0.000 1.036 720 V CA 1.110 63.418 62.300 0.014 0.000 1.044 720 V CB -0.155 31.674 31.823 0.010 0.000 0.688 720 V HN 0.209 nan 8.190 nan 0.000 0.462 721 L N -0.373 120.853 121.223 0.005 0.000 2.567 721 L HA 0.195 4.535 4.340 0.000 0.000 0.225 721 L C 0.709 177.571 176.870 -0.012 0.000 1.119 721 L CA 0.032 54.865 54.840 -0.012 0.000 0.871 721 L CB -0.061 41.990 42.059 -0.014 0.000 1.036 721 L HN 0.249 nan 8.230 nan 0.000 0.459 722 K N 0.484 120.897 120.400 0.021 0.000 3.117 722 K HA -0.179 4.141 4.320 0.000 0.000 0.269 722 K C 0.144 176.779 176.600 0.058 0.000 1.098 722 K CA 0.967 57.290 56.287 0.060 0.000 0.785 722 K CB -2.357 30.220 32.500 0.128 0.000 1.242 722 K HN 0.450 nan 8.250 nan 0.000 0.491 723 T N -1.510 113.061 114.554 0.028 0.000 2.626 723 T HA 0.584 4.934 4.350 0.000 0.000 0.299 723 T C -1.047 173.665 174.700 0.020 0.000 1.181 723 T CA 0.282 62.397 62.100 0.024 0.000 1.053 723 T CB 1.709 70.578 68.868 0.001 0.000 1.566 723 T HN 0.263 nan 8.240 nan 0.000 0.486 724 T N -1.197 113.368 114.554 0.018 0.000 2.942 724 T HA 0.486 4.836 4.350 0.000 0.000 0.289 724 T C 1.072 175.782 174.700 0.016 0.000 1.044 724 T CA -0.289 61.821 62.100 0.018 0.000 1.023 724 T CB 1.057 69.936 68.868 0.018 0.000 1.123 724 T HN 0.449 nan 8.240 nan 0.000 0.512 725 T N 0.253 114.818 114.554 0.019 0.000 2.821 725 T HA -0.074 4.276 4.350 0.000 0.000 0.267 725 T C 1.664 176.378 174.700 0.023 0.000 1.046 725 T CA 1.574 63.687 62.100 0.022 0.000 1.139 725 T CB -0.341 68.543 68.868 0.027 0.000 0.871 725 T HN 0.813 nan 8.240 nan 0.000 0.454 726 E N 0.715 120.928 120.200 0.021 0.000 2.077 726 E HA -0.111 4.239 4.350 0.000 0.000 0.193 726 E C 2.335 178.946 176.600 0.018 0.000 0.989 726 E CA 1.007 57.418 56.400 0.020 0.000 0.800 726 E CB -0.139 29.571 29.700 0.017 0.000 0.746 726 E HN 0.478 nan 8.360 nan 0.000 0.452 727 A N 0.703 123.533 122.820 0.017 0.000 1.968 727 A HA -0.108 4.212 4.320 0.000 0.000 0.217 727 A C 2.123 179.715 177.584 0.013 0.000 1.169 727 A CA 0.948 52.994 52.037 0.015 0.000 0.638 727 A CB -0.246 18.763 19.000 0.016 0.000 0.812 727 A HN 0.244 nan 8.150 nan 0.000 0.446 728 M N -0.562 119.046 119.600 0.013 0.000 2.132 728 M HA -0.016 4.464 4.480 0.000 0.000 0.263 728 M C 2.085 178.396 176.300 0.019 0.000 1.065 728 M CA 1.340 56.647 55.300 0.012 0.000 1.122 728 M CB -0.957 31.649 32.600 0.011 0.000 1.365 728 M HN 0.417 nan 8.290 nan 0.000 0.411 729 I N -0.319 120.265 120.570 0.024 0.000 2.353 729 I HA -0.253 3.917 4.170 0.000 0.000 0.248 729 I C 2.440 178.573 176.117 0.026 0.000 1.119 729 I CA 1.025 62.343 61.300 0.030 0.000 1.417 729 I CB -0.376 37.645 38.000 0.034 0.000 1.078 729 I HN 0.369 nan 8.210 nan 0.000 0.421 730 E N 0.877 121.090 120.200 0.022 0.000 2.051 730 E HA -0.194 4.156 4.350 0.000 0.000 0.192 730 E C 2.278 178.890 176.600 0.019 0.000 0.991 730 E CA 1.532 57.944 56.400 0.019 0.000 0.799 730 E CB 0.173 29.883 29.700 0.016 0.000 0.748 730 E HN 0.269 nan 8.360 nan 0.000 0.449 731 V N 1.189 121.113 119.914 0.017 0.000 2.453 731 V HA -0.204 3.916 4.120 0.000 0.000 0.247 731 V C 2.174 178.281 176.094 0.022 0.000 1.048 731 V CA 1.905 64.215 62.300 0.015 0.000 1.049 731 V CB -0.754 31.074 31.823 0.009 0.000 0.672 731 V HN 0.328 nan 8.190 nan 0.000 0.457 732 N N 0.270 118.986 118.700 0.026 0.000 2.188 732 N HA -0.105 4.635 4.740 0.000 0.000 0.184 732 N C 1.649 177.185 175.510 0.043 0.000 1.018 732 N CA 1.399 54.471 53.050 0.036 0.000 0.858 732 N CB -0.188 38.321 38.487 0.037 0.000 0.989 732 N HN 0.462 nan 8.380 nan 0.000 0.426 733 I N 0.253 120.845 120.570 0.037 0.000 2.202 733 I HA -0.214 3.956 4.170 0.000 0.000 0.242 733 I C 1.450 177.590 176.117 0.040 0.000 1.091 733 I CA 0.961 62.284 61.300 0.038 0.000 1.368 733 I CB -0.222 37.796 38.000 0.030 0.000 1.058 733 I HN 0.261 nan 8.210 nan 0.000 0.410 734 N N 0.198 118.917 118.700 0.031 0.000 2.422 734 N HA -0.079 4.661 4.740 0.000 0.000 0.181 734 N C 1.589 177.114 175.510 0.026 0.000 1.080 734 N CA 0.541 53.607 53.050 0.027 0.000 0.893 734 N CB 0.407 38.905 38.487 0.019 0.000 0.973 734 N HN 0.439 nan 8.380 nan 0.000 0.456 735 K N 0.881 121.298 120.400 0.028 0.000 2.214 735 K HA 0.121 4.441 4.320 0.000 0.000 0.210 735 K C 1.128 177.750 176.600 0.036 0.000 1.036 735 K CA 0.270 56.570 56.287 0.022 0.000 0.958 735 K CB 0.213 32.722 32.500 0.015 0.000 0.973 735 K HN -0.150 nan 8.250 nan 0.000 0.466 736 N N 0.930 119.664 118.700 0.056 0.000 2.354 736 N HA -0.019 4.721 4.740 0.000 0.000 0.179 736 N C 1.724 177.346 175.510 0.186 0.000 1.021 736 N CA 0.825 53.930 53.050 0.092 0.000 0.887 736 N CB 0.152 38.695 38.487 0.093 0.000 0.974 736 N HN 0.236 nan 8.380 nan 0.000 0.437 737 L N -0.817 120.498 121.223 0.154 0.000 2.416 737 L HA 0.130 4.470 4.340 0.000 0.000 0.188 737 L C 2.050 179.019 176.870 0.164 0.000 1.145 737 L CA 0.304 55.258 54.840 0.189 0.000 0.826 737 L CB -0.625 41.482 42.059 0.080 0.000 1.064 737 L HN -0.163 nan 8.230 nan 0.000 0.490 738 V N 0.642 120.609 119.914 0.089 0.000 2.358 738 V HA -0.144 3.976 4.120 0.000 0.000 0.246 738 V C 2.598 178.722 176.094 0.050 0.000 1.047 738 V CA 2.035 64.373 62.300 0.064 0.000 1.035 738 V CB -1.296 30.550 31.823 0.039 0.000 0.658 738 V HN 0.586 nan 8.190 nan 0.000 0.452 739 G N -0.528 108.293 108.800 0.036 0.000 2.421 739 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 739 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 739 G C 1.858 176.747 174.900 -0.019 0.000 1.171 739 G CA 1.180 46.284 45.100 0.007 0.000 0.775 739 G HN 0.496 nan 8.290 nan 0.000 0.543 740 S N 0.938 116.621 115.700 -0.027 0.000 2.382 740 S HA -0.000 4.470 4.470 0.000 0.000 0.228 740 S C 2.759 177.289 174.600 -0.116 0.000 1.027 740 S CA 1.160 59.273 58.200 -0.145 0.000 0.991 740 S CB -0.317 62.697 63.200 -0.309 0.000 0.823 740 S HN 0.593 nan 8.310 nan 0.000 0.469 741 A N 1.704 124.548 122.820 0.041 0.000 1.902 741 A HA -0.068 4.252 4.320 0.000 0.000 0.217 741 A C 2.042 179.634 177.584 0.012 0.000 1.181 741 A CA 1.386 53.469 52.037 0.077 0.000 0.623 741 A CB -0.480 18.595 19.000 0.125 0.000 0.818 741 A HN 0.372 nan 8.150 nan 0.000 0.443 742 M N -0.377 119.225 119.600 0.003 0.000 2.296 742 M HA 0.017 4.497 4.480 0.000 0.000 0.265 742 M C 2.196 178.479 176.300 -0.028 0.000 1.064 742 M CA 1.176 56.471 55.300 -0.009 0.000 1.109 742 M CB -1.483 31.113 32.600 -0.005 0.000 1.396 742 M HN 0.468 nan 8.290 nan 0.000 0.430 743 A N -0.521 122.269 122.820 -0.050 0.000 2.208 743 A HA 0.413 4.733 4.320 0.000 0.000 0.209 743 A C 1.508 179.043 177.584 -0.082 0.000 1.161 743 A CA 0.806 52.802 52.037 -0.068 0.000 0.782 743 A CB -0.728 18.219 19.000 -0.088 0.000 0.816 743 A HN 0.622 nan 8.150 nan 0.000 0.477 744 G N -0.284 108.468 108.800 -0.080 0.000 2.291 744 G HA2 -0.153 3.807 3.960 0.000 0.000 0.271 744 G HA3 -0.153 3.807 3.960 0.000 0.000 0.271 744 G C 0.123 174.942 174.900 -0.134 0.000 1.099 744 G CA 0.487 45.539 45.100 -0.080 0.000 0.919 744 G HN 0.965 nan 8.290 nan 0.000 0.496 745 S N -0.377 115.192 115.700 -0.218 0.000 2.525 745 S HA 0.721 5.191 4.470 0.000 0.000 0.278 745 S C 0.572 174.936 174.600 -0.393 0.000 1.234 745 S CA -0.846 57.140 58.200 -0.357 0.000 1.058 745 S CB 0.361 63.228 63.200 -0.554 0.000 0.983 745 S HN 0.383 nan 8.310 nan 0.000 0.495 746 I N 4.525 124.876 120.570 -0.366 0.000 2.359 746 I HA 0.360 4.530 4.170 0.000 0.000 0.284 746 I C 1.327 177.052 176.117 -0.653 0.000 1.018 746 I CA 0.148 61.204 61.300 -0.406 0.000 1.173 746 I CB 0.157 38.017 38.000 -0.233 0.000 1.326 746 I HN 1.028 nan 8.210 nan 0.000 0.462 747 G N 4.892 113.041 108.800 -1.086 0.000 2.176 747 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 747 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 747 G C 0.815 175.277 174.900 -0.731 0.000 0.979 747 G CA 0.007 44.246 45.100 -1.435 0.000 0.641 747 G HN 0.881 nan 8.290 nan 0.000 0.530 748 G N -0.139 108.227 108.800 -0.722 0.000 4.084 748 G HA2 0.477 4.437 3.960 0.000 0.000 0.293 748 G HA3 0.477 4.437 3.960 0.000 0.000 0.293 748 G C 0.132 174.734 174.900 -0.495 0.000 1.303 748 G CA -0.443 44.368 45.100 -0.481 0.000 1.289 748 G HN 0.415 nan 8.290 nan 0.000 0.609 749 Y N 1.508 121.712 120.300 -0.160 0.000 2.960 749 Y HA 0.236 4.786 4.550 0.000 0.000 0.393 749 Y C 0.719 176.610 175.900 -0.014 0.000 1.118 749 Y CA -0.838 57.222 58.100 -0.066 0.000 1.850 749 Y CB -0.382 38.063 38.460 -0.025 0.000 1.827 749 Y HN 0.561 nan 8.280 nan 0.000 0.463 750 N N -2.054 116.671 118.700 0.041 0.000 2.825 750 N HA 0.640 5.380 4.740 0.000 0.000 0.253 750 N C 0.134 175.660 175.510 0.026 0.000 1.426 750 N CA -0.521 52.556 53.050 0.044 0.000 0.851 750 N CB 0.809 39.314 38.487 0.029 0.000 1.470 750 N HN -0.048 nan 8.380 nan 0.000 0.517 751 A N 0.011 122.868 122.820 0.061 0.000 1.835 751 A HA 0.021 4.341 4.320 0.000 0.000 0.213 751 A C 0.831 178.510 177.584 0.158 0.000 1.210 751 A CA 1.877 53.975 52.037 0.101 0.000 0.605 751 A CB -1.049 18.046 19.000 0.158 0.000 0.860 751 A HN 1.036 nan 8.150 nan 0.000 0.447 752 H N -4.945 114.105 119.070 -0.033 0.000 3.407 752 H HA 0.650 5.206 4.556 0.000 0.000 0.222 752 H C 0.662 175.965 175.328 -0.042 0.000 1.357 752 H CA 0.217 56.241 56.048 -0.040 0.000 1.145 752 H CB -0.288 29.452 29.762 -0.036 0.000 2.622 752 H HN 0.258 nan 8.280 nan 0.000 0.556 753 A N 1.233 123.937 122.820 -0.193 0.000 1.948 753 A HA -0.148 4.172 4.320 0.000 0.000 0.220 753 A C 2.570 180.041 177.584 -0.188 0.000 1.177 753 A CA 2.088 53.999 52.037 -0.210 0.000 0.636 753 A CB -0.991 17.943 19.000 -0.110 0.000 0.815 753 A HN 0.792 nan 8.150 nan 0.000 0.449 754 A N -0.067 122.675 122.820 -0.130 0.000 1.978 754 A HA -0.214 4.106 4.320 0.000 0.000 0.220 754 A C 1.943 179.462 177.584 -0.108 0.000 1.170 754 A CA 1.834 53.798 52.037 -0.122 0.000 0.636 754 A CB -0.622 18.329 19.000 -0.082 0.000 0.810 754 A HN 0.554 nan 8.150 nan 0.000 0.448 755 N N -0.073 118.586 118.700 -0.067 0.000 2.069 755 N HA -0.133 4.607 4.740 0.000 0.000 0.191 755 N C 1.468 176.942 175.510 -0.060 0.000 1.031 755 N CA 1.641 54.685 53.050 -0.011 0.000 0.852 755 N CB -0.410 38.179 38.487 0.170 0.000 1.018 755 N HN 0.438 nan 8.380 nan 0.000 0.423 756 I N 0.192 120.679 120.570 -0.138 0.000 2.286 756 I HA -0.139 4.031 4.170 0.000 0.000 0.245 756 I C 2.206 178.255 176.117 -0.113 0.000 1.104 756 I CA 0.495 61.726 61.300 -0.115 0.000 1.397 756 I CB -0.448 37.458 38.000 -0.157 0.000 1.072 756 I HN -0.117 nan 8.210 nan 0.000 0.417 757 V N 0.169 119.970 119.914 -0.187 0.000 2.295 757 V HA -0.317 3.803 4.120 0.000 0.000 0.246 757 V C 2.455 178.334 176.094 -0.357 0.000 1.049 757 V CA 2.512 64.611 62.300 -0.335 0.000 1.024 757 V CB -1.059 30.493 31.823 -0.451 0.000 0.648 757 V HN 0.458 nan 8.190 nan 0.000 0.447 758 T N 0.203 114.625 114.554 -0.222 0.000 2.777 758 T HA -0.116 4.234 4.350 0.000 0.000 0.266 758 T C 2.026 176.730 174.700 0.007 0.000 1.040 758 T CA 1.529 63.567 62.100 -0.103 0.000 1.141 758 T CB -0.387 68.442 68.868 -0.065 0.000 0.868 758 T HN 0.565 nan 8.240 nan 0.000 0.444 759 A N 0.983 123.803 122.820 0.001 0.000 1.898 759 A HA 0.047 4.367 4.320 0.000 0.000 0.216 759 A C 2.264 179.886 177.584 0.063 0.000 1.181 759 A CA 1.036 53.092 52.037 0.032 0.000 0.620 759 A CB -0.675 18.337 19.000 0.020 0.000 0.819 759 A HN 0.511 nan 8.150 nan 0.000 0.442 760 I N -1.980 118.637 120.570 0.080 0.000 2.252 760 I HA -0.219 3.951 4.170 0.000 0.000 0.245 760 I C 2.332 178.571 176.117 0.203 0.000 1.102 760 I CA 1.082 62.455 61.300 0.123 0.000 1.385 760 I CB -0.357 37.720 38.000 0.128 0.000 1.064 760 I HN 0.317 nan 8.210 nan 0.000 0.414 761 Y N 0.817 121.109 120.300 -0.013 0.000 2.145 761 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 761 Y C 2.428 178.327 175.900 -0.002 0.000 1.145 761 Y CA 1.163 59.258 58.100 -0.009 0.000 1.148 761 Y CB -0.621 37.834 38.460 -0.007 0.000 0.981 761 Y HN 0.083 nan 8.280 nan 0.000 0.507 762 I N -0.831 119.838 120.570 0.165 0.000 2.315 762 I HA -0.282 3.888 4.170 0.000 0.000 0.248 762 I C 2.489 178.642 176.117 0.060 0.000 1.117 762 I CA 1.143 62.498 61.300 0.092 0.000 1.404 762 I CB -0.542 37.502 38.000 0.074 0.000 1.071 762 I HN 0.121 nan 8.210 nan 0.000 0.419 763 A N -0.630 122.226 122.820 0.060 0.000 1.969 763 A HA -0.177 4.143 4.320 0.000 0.000 0.218 763 A C 1.978 179.575 177.584 0.022 0.000 1.169 763 A CA 1.330 53.390 52.037 0.039 0.000 0.635 763 A CB -0.725 18.298 19.000 0.040 0.000 0.810 763 A HN 0.568 nan 8.150 nan 0.000 0.445 764 C N -0.960 118.347 119.300 0.012 0.000 2.760 764 C HA 0.528 4.988 4.460 0.000 0.000 0.293 764 C C 1.680 176.639 174.990 -0.051 0.000 1.383 764 C CA -0.219 58.785 59.018 -0.023 0.000 1.771 764 C CB -1.015 26.703 27.740 -0.038 0.000 2.353 764 C HN 1.041 nan 8.230 nan 0.000 0.578 765 G N 1.477 110.259 108.800 -0.030 0.000 2.160 765 G HA2 -0.192 3.768 3.960 0.000 0.000 0.251 765 G HA3 -0.192 3.768 3.960 0.000 0.000 0.251 765 G C 0.038 174.894 174.900 -0.073 0.000 1.008 765 G CA 0.129 45.209 45.100 -0.035 0.000 0.724 765 G HN 0.526 nan 8.290 nan 0.000 0.514 766 Q N 0.066 119.791 119.800 -0.125 0.000 2.316 766 Q HA 0.339 4.679 4.340 0.000 0.000 0.215 766 Q C -0.019 175.937 176.000 -0.074 0.000 1.020 766 Q CA -0.559 55.108 55.803 -0.227 0.000 0.970 766 Q CB 0.543 28.882 28.738 -0.664 0.000 1.187 766 Q HN 0.310 nan 8.270 nan 0.000 0.546 767 D N 0.199 120.567 120.400 -0.054 0.000 2.374 767 D HA 0.216 4.856 4.640 0.000 0.000 0.240 767 D C 0.348 176.751 176.300 0.171 0.000 1.229 767 D CA -0.046 53.984 54.000 0.051 0.000 0.895 767 D CB 0.812 41.636 40.800 0.041 0.000 1.046 767 D HN 0.527 nan 8.370 nan 0.000 0.498 768 A N 3.800 126.716 122.820 0.160 0.000 2.015 768 A HA -0.055 4.265 4.320 0.000 0.000 0.219 768 A C 2.077 179.732 177.584 0.117 0.000 1.163 768 A CA 1.483 53.629 52.037 0.182 0.000 0.646 768 A CB -0.199 18.869 19.000 0.114 0.000 0.806 768 A HN 0.606 nan 8.150 nan 0.000 0.448 769 A N -0.550 122.325 122.820 0.091 0.000 2.019 769 A HA -0.176 4.144 4.320 0.000 0.000 0.219 769 A C 1.925 179.548 177.584 0.066 0.000 1.164 769 A CA 1.373 53.447 52.037 0.062 0.000 0.644 769 A CB -0.452 18.579 19.000 0.052 0.000 0.805 769 A HN 0.658 nan 8.150 nan 0.000 0.449 770 Q N 0.272 120.138 119.800 0.111 0.000 2.515 770 Q HA -0.119 4.221 4.340 0.000 0.000 0.212 770 Q C 1.292 177.338 176.000 0.077 0.000 0.970 770 Q CA 0.613 56.488 55.803 0.119 0.000 0.941 770 Q CB -0.210 28.636 28.738 0.178 0.000 0.998 770 Q HN 0.899 nan 8.270 nan 0.000 0.518 771 N N -0.144 118.558 118.700 0.004 0.000 2.443 771 N HA -0.134 4.606 4.740 0.000 0.000 0.184 771 N C 1.390 176.856 175.510 -0.075 0.000 1.037 771 N CA 0.913 53.886 53.050 -0.128 0.000 0.896 771 N CB -0.617 37.773 38.487 -0.161 0.000 0.959 771 N HN 0.025 nan 8.380 nan 0.000 0.442 772 V N 0.519 120.416 119.914 -0.027 0.000 2.231 772 V HA -0.171 3.949 4.120 0.000 0.000 0.248 772 V C 2.501 178.584 176.094 -0.018 0.000 1.054 772 V CA 2.315 64.601 62.300 -0.023 0.000 1.015 772 V CB -1.228 30.592 31.823 -0.006 0.000 0.638 772 V HN 0.607 nan 8.190 nan 0.000 0.444 773 G N -1.745 107.060 108.800 0.007 0.000 2.545 773 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 773 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 773 G C 1.738 176.661 174.900 0.038 0.000 1.144 773 G CA 0.750 45.868 45.100 0.030 0.000 0.813 773 G HN 0.481 nan 8.290 nan 0.000 0.531 774 S N 1.261 116.973 115.700 0.019 0.000 2.419 774 S HA -0.076 4.395 4.470 0.000 0.000 0.233 774 S C 2.445 177.017 174.600 -0.046 0.000 1.016 774 S CA 1.235 59.440 58.200 0.007 0.000 0.974 774 S CB -0.076 63.121 63.200 -0.006 0.000 0.786 774 S HN 0.318 nan 8.310 nan 0.000 0.492 775 S N 1.708 117.364 115.700 -0.074 0.000 2.562 775 S HA 0.113 4.583 4.470 0.000 0.000 0.221 775 S C 0.418 175.013 174.600 -0.009 0.000 0.975 775 S CA -0.182 57.971 58.200 -0.077 0.000 0.918 775 S CB -0.239 62.898 63.200 -0.105 0.000 0.772 775 S HN 0.435 nan 8.310 nan 0.000 0.531 776 N N 1.946 120.677 118.700 0.053 0.000 2.301 776 N HA 0.044 4.784 4.740 0.000 0.000 0.267 776 N C -0.551 175.116 175.510 0.263 0.000 1.304 776 N CA 0.435 53.584 53.050 0.164 0.000 0.851 776 N CB 0.221 38.911 38.487 0.339 0.000 1.070 776 N HN 0.293 nan 8.380 nan 0.000 0.483 777 C N 3.950 123.416 119.300 0.276 0.000 3.113 777 C HA 0.553 5.013 4.460 0.000 0.000 0.376 777 C C -0.804 174.382 174.990 0.327 0.000 1.077 777 C CA -1.014 58.168 59.018 0.273 0.000 1.253 777 C CB 0.401 28.203 27.740 0.103 0.000 1.637 777 C HN 0.755 nan 8.230 nan 0.000 0.535 778 I N 5.191 125.988 120.570 0.378 0.000 2.389 778 I HA 0.528 4.698 4.170 0.000 0.000 0.288 778 I C -0.078 176.138 176.117 0.164 0.000 0.999 778 I CA 0.390 61.882 61.300 0.321 0.000 1.129 778 I CB 1.702 39.927 38.000 0.375 0.000 1.288 778 I HN 0.761 nan 8.210 nan 0.000 0.444 779 T N 8.278 122.910 114.554 0.130 0.000 2.767 779 T HA 0.543 4.893 4.350 0.000 0.000 0.284 779 T C -0.310 174.429 174.700 0.065 0.000 0.973 779 T CA -0.320 61.823 62.100 0.071 0.000 0.996 779 T CB 0.726 69.626 68.868 0.054 0.000 0.927 779 T HN 0.363 nan 8.240 nan 0.000 0.456 780 L N 3.810 125.060 121.223 0.046 0.000 2.362 780 L HA 0.706 5.046 4.340 0.000 0.000 0.271 780 L C -0.336 176.566 176.870 0.055 0.000 1.002 780 L CA -0.840 54.037 54.840 0.062 0.000 0.818 780 L CB 1.929 44.041 42.059 0.089 0.000 1.298 780 L HN 0.430 nan 8.230 nan 0.000 0.420 781 M N 2.889 122.536 119.600 0.077 0.000 2.433 781 M HA 0.467 4.947 4.480 0.000 0.000 0.290 781 M C -1.225 175.144 176.300 0.115 0.000 1.173 781 M CA -0.476 54.875 55.300 0.085 0.000 0.905 781 M CB 3.073 35.700 32.600 0.045 0.000 1.692 781 M HN 0.678 nan 8.290 nan 0.000 0.462 782 E N 1.321 121.615 120.200 0.157 0.000 2.437 782 E HA 0.811 5.161 4.350 0.000 0.000 0.280 782 E C -1.499 175.166 176.600 0.108 0.000 1.044 782 E CA -1.246 55.223 56.400 0.114 0.000 0.826 782 E CB 1.564 31.321 29.700 0.095 0.000 1.358 782 E HN 0.661 nan 8.360 nan 0.000 0.459 783 A N 0.771 123.629 122.820 0.062 0.000 2.386 783 A HA 0.586 4.907 4.320 0.000 0.000 0.248 783 A C -0.102 177.509 177.584 0.044 0.000 1.082 783 A CA 0.151 52.218 52.037 0.050 0.000 0.789 783 A CB 0.996 20.013 19.000 0.029 0.000 1.025 783 A HN 0.455 nan 8.150 nan 0.000 0.490 784 S N -0.831 114.896 115.700 0.046 0.000 2.596 784 S HA 0.751 5.221 4.470 0.000 0.000 0.270 784 S C -0.191 174.426 174.600 0.028 0.000 1.155 784 S CA 0.759 58.980 58.200 0.036 0.000 0.827 784 S CB 1.136 64.387 63.200 0.086 0.000 1.130 784 S HN 2.807 nan 8.310 nan 0.000 0.467 785 G N 2.827 111.637 108.800 0.017 0.000 2.757 785 G HA2 -0.099 3.861 3.960 0.000 0.000 0.638 785 G HA3 -0.099 3.861 3.960 0.000 0.000 0.638 785 G C -2.354 172.551 174.900 0.007 0.000 1.344 785 G CA -0.184 44.925 45.100 0.015 0.000 0.855 785 G HN 0.613 nan 8.290 nan 0.000 0.537 786 P HA -0.027 nan 4.420 nan 0.000 0.215 786 P C 2.085 179.388 177.300 0.004 0.000 1.157 786 P CA 2.922 66.024 63.100 0.004 0.000 0.868 786 P CB -0.138 31.564 31.700 0.004 0.000 0.788 787 T N -5.451 109.107 114.554 0.007 0.000 3.129 787 T HA 0.070 4.420 4.350 0.000 0.000 0.251 787 T C 0.894 175.600 174.700 0.009 0.000 1.117 787 T CA 0.050 62.154 62.100 0.008 0.000 1.034 787 T CB -1.094 67.779 68.868 0.009 0.000 0.968 787 T HN 0.161 nan 8.240 nan 0.000 0.526 788 N N 0.794 119.500 118.700 0.010 0.000 2.776 788 N HA -0.183 4.557 4.740 0.000 0.000 0.249 788 N C 0.052 175.573 175.510 0.018 0.000 1.111 788 N CA 0.949 54.006 53.050 0.013 0.000 0.711 788 N CB -0.737 37.755 38.487 0.008 0.000 1.065 788 N HN 0.713 nan 8.380 nan 0.000 0.556 789 E N -0.605 119.607 120.200 0.020 0.000 2.511 789 E HA 0.067 4.417 4.350 0.000 0.000 0.209 789 E C -0.522 176.095 176.600 0.027 0.000 0.986 789 E CA -0.283 56.130 56.400 0.022 0.000 0.974 789 E CB 0.366 30.077 29.700 0.017 0.000 1.030 789 E HN 0.321 nan 8.360 nan 0.000 0.490 790 D N 0.918 121.338 120.400 0.033 0.000 2.344 790 D HA 0.155 4.795 4.640 0.000 0.000 0.244 790 D C -0.448 175.886 176.300 0.057 0.000 1.134 790 D CA -0.244 53.781 54.000 0.042 0.000 0.930 790 D CB 1.475 42.303 40.800 0.046 0.000 1.175 790 D HN -0.057 nan 8.370 nan 0.000 0.437 791 L N 2.309 123.568 121.223 0.060 0.000 2.295 791 L HA 0.233 4.573 4.340 0.000 0.000 0.281 791 L C -1.322 175.605 176.870 0.095 0.000 1.018 791 L CA -0.823 54.058 54.840 0.069 0.000 0.841 791 L CB 0.611 42.691 42.059 0.035 0.000 1.218 791 L HN 0.235 nan 8.230 nan 0.000 0.424 792 Y N 5.833 126.138 120.300 0.008 0.000 2.402 792 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 792 Y C -0.516 175.391 175.900 0.010 0.000 1.076 792 Y CA -0.022 58.083 58.100 0.009 0.000 1.299 792 Y CB 0.747 39.211 38.460 0.007 0.000 1.197 792 Y HN 0.660 nan 8.280 nan 0.000 0.517 793 I N 5.985 126.225 120.570 -0.550 0.000 2.689 793 I HA 0.602 4.772 4.170 0.000 0.000 0.299 793 I C -1.289 174.440 176.117 -0.645 0.000 1.059 793 I CA -0.430 60.615 61.300 -0.425 0.000 1.055 793 I CB 1.626 39.510 38.000 -0.194 0.000 1.243 793 I HN 0.746 nan 8.210 nan 0.000 0.425 794 S N 5.829 121.318 115.700 -0.351 0.000 2.540 794 S HA 0.647 5.117 4.470 0.000 0.000 0.275 794 S C -1.341 173.213 174.600 -0.076 0.000 1.123 794 S CA -0.665 57.404 58.200 -0.219 0.000 0.907 794 S CB 1.366 64.498 63.200 -0.114 0.000 1.081 794 S HN 0.690 nan 8.310 nan 0.000 0.476 795 C N 2.434 121.704 119.300 -0.050 0.000 2.408 795 C HA 0.854 5.314 4.460 0.000 0.000 0.321 795 C C -0.091 174.901 174.990 0.004 0.000 1.245 795 C CA -0.327 58.686 59.018 -0.008 0.000 1.523 795 C CB 1.187 28.916 27.740 -0.019 0.000 2.178 795 C HN 0.967 nan 8.230 nan 0.000 0.488 796 T N 4.621 119.195 114.554 0.032 0.000 2.809 796 T HA 0.540 4.890 4.350 0.000 0.000 0.284 796 T C -0.472 174.250 174.700 0.038 0.000 0.992 796 T CA -0.238 61.869 62.100 0.010 0.000 0.957 796 T CB 0.813 69.671 68.868 -0.017 0.000 0.942 796 T HN 0.565 nan 8.240 nan 0.000 0.439 797 M N 5.077 124.684 119.600 0.011 0.000 1.999 797 M HA 0.271 4.751 4.480 0.000 0.000 0.299 797 M C -1.932 174.366 176.300 -0.003 0.000 0.900 797 M CA -2.109 53.218 55.300 0.044 0.000 0.904 797 M CB 2.498 35.120 32.600 0.038 0.000 1.477 797 M HN 0.256 nan 8.290 nan 0.000 0.403 798 P HA -0.014 nan 4.420 nan 0.000 0.233 798 P C 0.211 177.496 177.300 -0.026 0.000 1.167 798 P CA 0.792 63.830 63.100 -0.103 0.000 0.770 798 P CB 0.202 31.737 31.700 -0.276 0.000 0.837 799 S N -1.284 114.437 115.700 0.035 0.000 2.694 799 S HA 0.326 4.796 4.470 0.000 0.000 0.232 799 S C -0.027 174.612 174.600 0.065 0.000 1.017 799 S CA -0.648 57.581 58.200 0.049 0.000 1.139 799 S CB -1.187 62.056 63.200 0.070 0.000 1.247 799 S HN -0.085 nan 8.310 nan 0.000 0.452 800 I N 2.504 123.111 120.570 0.062 0.000 2.483 800 I HA 0.119 4.289 4.170 0.000 0.000 0.291 800 I C 0.116 176.298 176.117 0.110 0.000 1.112 800 I CA 0.255 61.615 61.300 0.101 0.000 1.350 800 I CB 0.219 38.270 38.000 0.086 0.000 1.419 800 I HN 0.394 nan 8.210 nan 0.000 0.523 801 E N 7.498 127.791 120.200 0.156 0.000 2.089 801 E HA 0.628 4.979 4.350 0.000 0.000 0.284 801 E C -0.610 176.028 176.600 0.063 0.000 1.023 801 E CA -0.165 56.299 56.400 0.108 0.000 0.819 801 E CB 1.703 31.470 29.700 0.112 0.000 1.076 801 E HN 0.476 nan 8.360 nan 0.000 0.396 802 I N 1.568 122.121 120.570 -0.028 0.000 2.984 802 I HA 0.669 4.839 4.170 0.000 0.000 0.303 802 I C -1.007 175.036 176.117 -0.122 0.000 1.381 802 I CA -0.474 60.739 61.300 -0.145 0.000 0.988 802 I CB 2.144 40.075 38.000 -0.114 0.000 1.307 802 I HN 0.590 nan 8.210 nan 0.000 0.460 803 G N 0.831 109.535 108.800 -0.160 0.000 2.646 803 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 803 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 803 G C -0.424 174.402 174.900 -0.124 0.000 1.445 803 G CA 0.248 45.274 45.100 -0.124 0.000 0.814 803 G HN 0.618 nan 8.290 nan 0.000 0.495 804 T N -2.769 111.724 114.554 -0.102 0.000 3.043 804 T HA 0.442 4.792 4.350 0.000 0.000 0.272 804 T C 0.468 175.122 174.700 -0.075 0.000 0.990 804 T CA 0.641 62.689 62.100 -0.085 0.000 0.897 804 T CB -0.156 68.669 68.868 -0.070 0.000 1.111 804 T HN 1.579 nan 8.240 nan 0.000 0.529 805 V N -2.046 117.817 119.914 -0.084 0.000 2.876 805 V HA 0.953 5.073 4.120 0.000 0.000 0.312 805 V C 0.258 176.313 176.094 -0.066 0.000 1.085 805 V CA -0.285 61.972 62.300 -0.072 0.000 0.945 805 V CB 0.807 32.581 31.823 -0.083 0.000 1.017 805 V HN 0.941 nan 8.190 nan 0.000 0.428 806 G N 1.085 109.856 108.800 -0.047 0.000 2.758 806 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 806 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 806 G C 0.743 175.623 174.900 -0.033 0.000 1.389 806 G CA 0.182 45.261 45.100 -0.035 0.000 0.845 806 G HN 3.067 nan 8.290 nan 0.000 0.572 807 G N -0.136 108.653 108.800 -0.018 0.000 2.556 807 G HA2 0.174 4.134 3.960 0.000 0.000 0.283 807 G HA3 0.174 4.134 3.960 0.000 0.000 0.283 807 G C 1.930 176.826 174.900 -0.007 0.000 1.177 807 G CA 1.871 46.965 45.100 -0.011 0.000 0.978 807 G HN 2.516 nan 8.290 nan 0.000 0.554 808 G N -0.413 108.381 108.800 -0.010 0.000 2.598 808 G HA2 0.218 4.178 3.960 0.000 0.000 0.215 808 G HA3 0.218 4.178 3.960 0.000 0.000 0.215 808 G C 1.811 176.701 174.900 -0.016 0.000 1.131 808 G CA 2.256 47.355 45.100 -0.002 0.000 0.785 808 G HN 1.931 nan 8.290 nan 0.000 0.539 809 T N -2.169 112.365 114.554 -0.033 0.000 3.160 809 T HA 0.034 4.384 4.350 0.000 0.000 0.257 809 T C 1.840 176.520 174.700 -0.033 0.000 1.147 809 T CA 0.575 62.652 62.100 -0.040 0.000 1.064 809 T CB -0.167 68.667 68.868 -0.057 0.000 0.949 809 T HN 0.117 nan 8.240 nan 0.000 0.526 810 N N 0.807 119.491 118.700 -0.026 0.000 2.457 810 N HA 0.163 4.903 4.740 0.000 0.000 0.180 810 N C 0.393 175.882 175.510 -0.034 0.000 1.050 810 N CA 0.236 53.270 53.050 -0.027 0.000 0.906 810 N CB -0.087 38.388 38.487 -0.020 0.000 0.968 810 N HN 0.513 nan 8.380 nan 0.000 0.445 811 L N 1.116 122.323 121.223 -0.028 0.000 2.395 811 L HA 0.194 4.534 4.340 0.000 0.000 0.269 811 L C 1.801 178.641 176.870 -0.050 0.000 1.133 811 L CA -0.386 54.430 54.840 -0.040 0.000 0.812 811 L CB 1.128 43.188 42.059 0.001 0.000 1.125 811 L HN -0.076 nan 8.230 nan 0.000 0.452 812 L N 2.185 123.358 121.223 -0.082 0.000 2.056 812 L HA -0.079 4.261 4.340 0.000 0.000 0.207 812 L C -0.424 176.414 176.870 -0.053 0.000 1.078 812 L CA 1.166 55.961 54.840 -0.075 0.000 0.749 812 L CB -1.386 40.611 42.059 -0.104 0.000 0.901 812 L HN 0.579 nan 8.230 nan 0.000 0.433 813 P HA -0.169 nan 4.420 nan 0.000 0.216 813 P C 1.414 178.708 177.300 -0.010 0.000 1.153 813 P CA 1.136 64.223 63.100 -0.021 0.000 0.848 813 P CB 0.084 31.783 31.700 -0.000 0.000 0.787 814 Q N -0.572 119.225 119.800 -0.006 0.000 2.119 814 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 814 Q C 2.296 178.287 176.000 -0.016 0.000 0.972 814 Q CA 1.429 57.228 55.803 -0.006 0.000 0.847 814 Q CB -0.724 28.010 28.738 -0.006 0.000 0.903 814 Q HN 0.380 nan 8.270 nan 0.000 0.433 815 Q N -0.750 119.037 119.800 -0.022 0.000 2.224 815 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 815 Q C 1.935 177.925 176.000 -0.016 0.000 0.970 815 Q CA 0.990 56.779 55.803 -0.023 0.000 0.865 815 Q CB -0.102 28.619 28.738 -0.029 0.000 0.922 815 Q HN 0.427 nan 8.270 nan 0.000 0.445 816 A N 0.054 122.865 122.820 -0.015 0.000 1.902 816 A HA -0.189 4.131 4.320 0.000 0.000 0.217 816 A C 2.232 179.817 177.584 0.001 0.000 1.181 816 A CA 1.216 53.248 52.037 -0.009 0.000 0.623 816 A CB -0.812 18.182 19.000 -0.011 0.000 0.818 816 A HN 0.475 nan 8.150 nan 0.000 0.443 817 C N -0.918 118.383 119.300 0.002 0.000 2.457 817 C HA 0.040 4.500 4.460 0.000 0.000 0.278 817 C C 2.610 177.605 174.990 0.010 0.000 1.309 817 C CA 0.823 59.847 59.018 0.010 0.000 1.735 817 C CB -1.438 26.308 27.740 0.010 0.000 1.992 817 C HN 0.621 nan 8.230 nan 0.000 0.493 818 L N 0.174 121.396 121.223 -0.002 0.000 2.141 818 L HA -0.201 4.139 4.340 0.000 0.000 0.209 818 L C 2.688 179.565 176.870 0.011 0.000 1.094 818 L CA 1.442 56.279 54.840 -0.005 0.000 0.763 818 L CB -0.615 41.431 42.059 -0.021 0.000 0.908 818 L HN 0.443 nan 8.230 nan 0.000 0.437 819 Q N -0.811 118.995 119.800 0.011 0.000 2.230 819 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 819 Q C 2.314 178.333 176.000 0.033 0.000 0.963 819 Q CA 1.032 56.845 55.803 0.017 0.000 0.866 819 Q CB -0.001 28.741 28.738 0.006 0.000 0.931 819 Q HN 0.523 nan 8.270 nan 0.000 0.452 820 M N -0.028 119.593 119.600 0.036 0.000 2.149 820 M HA -0.192 4.288 4.480 0.000 0.000 0.261 820 M C 1.615 177.973 176.300 0.097 0.000 1.064 820 M CA 1.460 56.791 55.300 0.053 0.000 1.102 820 M CB -0.040 32.590 32.600 0.049 0.000 1.369 820 M HN 0.201 nan 8.290 nan 0.000 0.408 821 L N -1.086 120.204 121.223 0.111 0.000 2.558 821 L HA 0.201 4.541 4.340 0.000 0.000 0.225 821 L C 1.233 178.234 176.870 0.218 0.000 1.128 821 L CA 0.182 55.144 54.840 0.203 0.000 0.868 821 L CB -0.360 41.749 42.059 0.084 0.000 1.006 821 L HN 0.578 nan 8.230 nan 0.000 0.454 822 G N 0.866 109.737 108.800 0.118 0.000 2.182 822 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 822 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 822 G C 0.548 175.492 174.900 0.073 0.000 1.042 822 G CA 0.375 45.531 45.100 0.093 0.000 0.775 822 G HN 0.364 nan 8.290 nan 0.000 0.501 823 V N -3.528 116.412 119.914 0.043 0.000 3.330 823 V HA 0.474 4.594 4.120 0.000 0.000 0.309 823 V C 0.717 176.806 176.094 -0.008 0.000 1.481 823 V CA 0.470 62.778 62.300 0.013 0.000 1.068 823 V CB 0.856 32.673 31.823 -0.010 0.000 0.935 823 V HN 0.417 nan 8.190 nan 0.000 0.453 824 Q N 2.100 121.898 119.800 -0.004 0.000 2.311 824 Q HA 0.462 4.802 4.340 0.000 0.000 0.272 824 Q C 0.691 176.680 176.000 -0.019 0.000 1.012 824 Q CA 1.900 57.694 55.803 -0.016 0.000 0.891 824 Q CB 0.856 29.587 28.738 -0.011 0.000 1.201 824 Q HN 1.182 nan 8.270 nan 0.000 0.391 825 G N 2.472 111.254 108.800 -0.030 0.000 2.741 825 G HA2 -0.138 3.822 3.960 0.000 0.000 0.222 825 G HA3 -0.138 3.822 3.960 0.000 0.000 0.222 825 G C -0.840 174.038 174.900 -0.037 0.000 1.364 825 G CA -0.351 44.731 45.100 -0.030 0.000 0.866 825 G HN 0.994 nan 8.290 nan 0.000 0.555 826 A N -1.053 121.747 122.820 -0.033 0.000 2.328 826 A HA 0.552 4.872 4.320 0.000 0.000 0.284 826 A C 0.793 178.372 177.584 -0.008 0.000 1.160 826 A CA 0.651 52.665 52.037 -0.038 0.000 0.818 826 A CB 0.681 19.662 19.000 -0.031 0.000 1.087 826 A HN 2.264 nan 8.150 nan 0.000 0.504 827 C N 3.779 123.075 119.300 -0.008 0.000 2.555 827 C HA 0.289 4.750 4.460 0.000 0.000 0.385 827 C C 1.490 176.503 174.990 0.038 0.000 1.296 827 C CA -0.399 58.628 59.018 0.014 0.000 1.757 827 C CB -1.381 26.366 27.740 0.012 0.000 2.445 827 C HN 1.017 nan 8.230 nan 0.000 0.571 828 K N 2.379 122.804 120.400 0.041 0.000 2.062 828 K HA -0.051 4.269 4.320 0.000 0.000 0.205 828 K C 1.580 178.214 176.600 0.057 0.000 1.051 828 K CA 1.636 57.956 56.287 0.056 0.000 0.941 828 K CB 0.059 32.584 32.500 0.042 0.000 0.719 828 K HN 0.673 nan 8.250 nan 0.000 0.440 829 D N 0.304 120.730 120.400 0.043 0.000 2.183 829 D HA -0.084 4.556 4.640 0.000 0.000 0.203 829 D C 0.217 176.544 176.300 0.045 0.000 0.969 829 D CA 1.006 55.030 54.000 0.039 0.000 0.842 829 D CB 0.024 40.841 40.800 0.029 0.000 0.957 829 D HN 0.034 nan 8.370 nan 0.000 0.484 830 N N 0.314 119.043 118.700 0.047 0.000 2.727 830 N HA 0.180 4.920 4.740 0.000 0.000 0.252 830 N C -2.904 172.640 175.510 0.056 0.000 1.283 830 N CA -1.761 51.319 53.050 0.050 0.000 0.782 830 N CB 1.267 39.776 38.487 0.037 0.000 1.199 830 N HN -0.273 nan 8.380 nan 0.000 0.520 831 P HA 0.155 nan 4.420 nan 0.000 0.258 831 P C 0.749 178.072 177.300 0.040 0.000 1.187 831 P CA 0.926 64.086 63.100 0.101 0.000 0.767 831 P CB 0.295 32.157 31.700 0.269 0.000 0.770 832 G N 3.163 111.948 108.800 -0.024 0.000 2.179 832 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 832 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 832 G C 1.029 175.917 174.900 -0.020 0.000 0.990 832 G CA 0.174 45.250 45.100 -0.039 0.000 0.646 832 G HN 0.482 nan 8.290 nan 0.000 0.517 833 E N 0.765 120.963 120.200 -0.005 0.000 2.216 833 E HA 0.061 4.411 4.350 0.000 0.000 0.192 833 E C 2.277 178.875 176.600 -0.004 0.000 0.988 833 E CA 1.434 57.836 56.400 0.004 0.000 0.834 833 E CB -0.152 29.559 29.700 0.018 0.000 0.772 833 E HN 0.462 nan 8.360 nan 0.000 0.479 834 N N 0.040 118.731 118.700 -0.014 0.000 2.171 834 N HA -0.061 4.679 4.740 0.000 0.000 0.184 834 N C 1.505 176.992 175.510 -0.040 0.000 1.021 834 N CA 1.376 54.414 53.050 -0.020 0.000 0.854 834 N CB -0.479 37.993 38.487 -0.023 0.000 0.994 834 N HN 0.235 nan 8.380 nan 0.000 0.426 835 A N 1.288 124.078 122.820 -0.051 0.000 1.902 835 A HA -0.084 4.236 4.320 0.000 0.000 0.217 835 A C 2.240 179.796 177.584 -0.048 0.000 1.181 835 A CA 1.152 53.153 52.037 -0.060 0.000 0.623 835 A CB -0.370 18.589 19.000 -0.069 0.000 0.818 835 A HN 0.210 nan 8.150 nan 0.000 0.443 836 R N -1.167 119.313 120.500 -0.034 0.000 2.092 836 R HA -0.144 4.196 4.340 0.000 0.000 0.231 836 R C 2.470 178.749 176.300 -0.036 0.000 1.119 836 R CA 1.552 57.637 56.100 -0.025 0.000 0.970 836 R CB -0.231 30.063 30.300 -0.011 0.000 0.864 836 R HN 0.622 nan 8.270 nan 0.000 0.440 837 Q N 0.875 120.653 119.800 -0.037 0.000 2.079 837 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 837 Q C 1.853 177.775 176.000 -0.130 0.000 0.974 837 Q CA 1.306 57.073 55.803 -0.060 0.000 0.840 837 Q CB -0.227 28.500 28.738 -0.018 0.000 0.898 837 Q HN 0.228 nan 8.270 nan 0.000 0.430 838 L N 0.110 121.270 121.223 -0.106 0.000 2.083 838 L HA 0.013 4.353 4.340 0.000 0.000 0.209 838 L C 2.057 178.872 176.870 -0.093 0.000 1.083 838 L CA 2.135 56.903 54.840 -0.119 0.000 0.752 838 L CB -1.102 40.902 42.059 -0.092 0.000 0.899 838 L HN 0.260 nan 8.230 nan 0.000 0.433 839 A N -0.495 122.288 122.820 -0.060 0.000 1.933 839 A HA -0.205 4.115 4.320 0.000 0.000 0.218 839 A C 2.415 179.971 177.584 -0.047 0.000 1.175 839 A CA 1.676 53.697 52.037 -0.027 0.000 0.628 839 A CB -0.501 18.491 19.000 -0.014 0.000 0.814 839 A HN 0.494 nan 8.150 nan 0.000 0.444 840 R N -0.705 119.750 120.500 -0.075 0.000 2.092 840 R HA -0.017 4.323 4.340 0.000 0.000 0.231 840 R C 1.933 178.153 176.300 -0.134 0.000 1.119 840 R CA 1.523 57.572 56.100 -0.084 0.000 0.970 840 R CB -0.458 29.798 30.300 -0.074 0.000 0.864 840 R HN 0.570 nan 8.270 nan 0.000 0.440 841 I N 0.192 120.626 120.570 -0.227 0.000 2.315 841 I HA -0.225 3.945 4.170 0.000 0.000 0.248 841 I C 2.210 178.239 176.117 -0.146 0.000 1.117 841 I CA 0.895 62.017 61.300 -0.298 0.000 1.404 841 I CB -0.133 37.583 38.000 -0.475 0.000 1.071 841 I HN -0.051 nan 8.210 nan 0.000 0.419 842 V N -0.069 119.794 119.914 -0.086 0.000 2.295 842 V HA -0.349 3.771 4.120 0.000 0.000 0.246 842 V C 2.561 178.629 176.094 -0.043 0.000 1.049 842 V CA 2.002 64.285 62.300 -0.029 0.000 1.024 842 V CB -0.518 31.333 31.823 0.047 0.000 0.648 842 V HN 0.642 nan 8.190 nan 0.000 0.447 843 C N 0.793 120.068 119.300 -0.042 0.000 2.425 843 C HA -0.042 4.418 4.460 0.000 0.000 0.277 843 C C 2.929 177.892 174.990 -0.046 0.000 1.280 843 C CA 0.919 59.914 59.018 -0.038 0.000 1.744 843 C CB -1.511 26.211 27.740 -0.029 0.000 1.989 843 C HN 0.651 nan 8.230 nan 0.000 0.491 844 G N -0.656 108.113 108.800 -0.052 0.000 2.408 844 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 844 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 844 G C 1.772 176.650 174.900 -0.037 0.000 1.150 844 G CA 1.523 46.599 45.100 -0.040 0.000 0.776 844 G HN 0.534 nan 8.290 nan 0.000 0.542 845 T N 0.784 115.310 114.554 -0.046 0.000 2.904 845 T HA -0.050 4.300 4.350 0.000 0.000 0.267 845 T C 2.510 177.174 174.700 -0.060 0.000 1.059 845 T CA 0.902 62.979 62.100 -0.039 0.000 1.137 845 T CB -0.096 68.749 68.868 -0.037 0.000 0.879 845 T HN 0.050 nan 8.240 nan 0.000 0.467 846 V N 1.659 121.527 119.914 -0.077 0.000 2.343 846 V HA -0.177 3.943 4.120 0.000 0.000 0.247 846 V C 2.428 178.466 176.094 -0.093 0.000 1.051 846 V CA 1.728 63.961 62.300 -0.112 0.000 1.036 846 V CB -0.530 31.234 31.823 -0.098 0.000 0.654 846 V HN 0.486 nan 8.190 nan 0.000 0.451 847 M N -0.300 119.263 119.600 -0.062 0.000 2.159 847 M HA -0.149 4.331 4.480 0.000 0.000 0.263 847 M C 2.108 178.386 176.300 -0.037 0.000 1.063 847 M CA 2.052 57.322 55.300 -0.051 0.000 1.110 847 M CB -0.241 32.327 32.600 -0.054 0.000 1.374 847 M HN 0.355 nan 8.290 nan 0.000 0.411 848 A N -0.054 122.749 122.820 -0.029 0.000 1.902 848 A HA -0.035 4.285 4.320 0.000 0.000 0.217 848 A C 2.250 179.839 177.584 0.009 0.000 1.181 848 A CA 1.742 53.774 52.037 -0.008 0.000 0.623 848 A CB -1.588 17.412 19.000 0.000 0.000 0.818 848 A HN 0.612 nan 8.150 nan 0.000 0.443 849 G N -0.562 108.232 108.800 -0.010 0.000 2.422 849 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 849 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 849 G C 1.399 176.393 174.900 0.157 0.000 1.146 849 G CA 0.941 46.069 45.100 0.045 0.000 0.769 849 G HN 0.478 nan 8.290 nan 0.000 0.547 850 E N 0.374 120.589 120.200 0.026 0.000 2.072 850 E HA -0.022 4.328 4.350 0.000 0.000 0.191 850 E C 2.644 179.278 176.600 0.057 0.000 0.985 850 E CA 0.291 56.728 56.400 0.063 0.000 0.801 850 E CB -0.404 29.300 29.700 0.006 0.000 0.750 850 E HN 0.398 nan 8.360 nan 0.000 0.452 851 L N 0.652 121.889 121.223 0.024 0.000 2.012 851 L HA -0.218 4.123 4.340 0.000 0.000 0.210 851 L C 2.711 179.587 176.870 0.011 0.000 1.073 851 L CA 1.426 56.270 54.840 0.008 0.000 0.748 851 L CB -0.319 41.737 42.059 -0.005 0.000 0.891 851 L HN 0.128 nan 8.230 nan 0.000 0.431 852 S N -0.527 115.189 115.700 0.027 0.000 2.371 852 S HA -0.150 4.320 4.470 0.000 0.000 0.224 852 S C 1.821 176.408 174.600 -0.021 0.000 1.029 852 S CA 1.024 59.227 58.200 0.006 0.000 0.978 852 S CB -0.148 63.066 63.200 0.022 0.000 0.833 852 S HN 0.286 nan 8.310 nan 0.000 0.466 853 L N 1.685 122.913 121.223 0.007 0.000 2.056 853 L HA 0.123 4.464 4.340 0.000 0.000 0.207 853 L C 2.184 179.016 176.870 -0.063 0.000 1.078 853 L CA 1.807 56.599 54.840 -0.079 0.000 0.749 853 L CB -0.708 41.229 42.059 -0.204 0.000 0.901 853 L HN 0.287 nan 8.230 nan 0.000 0.433 854 M N -0.627 118.964 119.600 -0.014 0.000 2.213 854 M HA -0.103 4.377 4.480 0.000 0.000 0.263 854 M C 2.334 178.610 176.300 -0.040 0.000 1.062 854 M CA 1.556 56.847 55.300 -0.016 0.000 1.105 854 M CB -1.559 31.045 32.600 0.008 0.000 1.385 854 M HN 0.453 nan 8.290 nan 0.000 0.417 855 A N 0.094 122.881 122.820 -0.054 0.000 1.929 855 A HA 0.092 4.412 4.320 0.000 0.000 0.216 855 A C 2.430 179.917 177.584 -0.161 0.000 1.176 855 A CA 1.710 53.698 52.037 -0.081 0.000 0.628 855 A CB -0.735 18.222 19.000 -0.072 0.000 0.816 855 A HN 0.454 nan 8.150 nan 0.000 0.444 856 A N -0.166 122.538 122.820 -0.193 0.000 1.933 856 A HA -0.016 4.304 4.320 0.000 0.000 0.218 856 A C 2.122 179.599 177.584 -0.179 0.000 1.175 856 A CA 1.465 53.328 52.037 -0.291 0.000 0.628 856 A CB -0.538 18.339 19.000 -0.205 0.000 0.814 856 A HN 0.469 nan 8.150 nan 0.000 0.444 857 L N -1.093 120.070 121.223 -0.101 0.000 2.156 857 L HA -0.086 4.254 4.340 0.000 0.000 0.208 857 L C 2.985 179.839 176.870 -0.028 0.000 1.095 857 L CA 0.861 55.671 54.840 -0.051 0.000 0.770 857 L CB -0.442 41.593 42.059 -0.040 0.000 0.914 857 L HN 0.412 nan 8.230 nan 0.000 0.439 858 A N -0.025 122.774 122.820 -0.035 0.000 1.968 858 A HA 0.014 4.334 4.320 0.000 0.000 0.217 858 A C 2.375 179.966 177.584 0.011 0.000 1.169 858 A CA 1.404 53.435 52.037 -0.010 0.000 0.638 858 A CB -0.418 18.574 19.000 -0.012 0.000 0.812 858 A HN 0.355 nan 8.150 nan 0.000 0.446 859 A N -1.615 121.211 122.820 0.010 0.000 2.178 859 A HA 0.422 4.742 4.320 0.000 0.000 0.211 859 A C 1.665 179.365 177.584 0.192 0.000 1.157 859 A CA 1.102 53.204 52.037 0.108 0.000 0.780 859 A CB -0.812 18.279 19.000 0.152 0.000 0.828 859 A HN 1.863 nan 8.150 nan 0.000 0.476 860 G N -0.093 108.787 108.800 0.133 0.000 2.256 860 G HA2 -0.239 3.721 3.960 0.000 0.000 0.272 860 G HA3 -0.239 3.721 3.960 0.000 0.000 0.272 860 G C 0.004 175.009 174.900 0.175 0.000 1.076 860 G CA 0.390 45.558 45.100 0.114 0.000 0.882 860 G HN 0.798 nan 8.290 nan 0.000 0.497 861 H N 0.000 119.063 119.070 -0.011 0.000 2.539 861 H HA 0.000 4.556 4.556 0.000 0.000 0.296 861 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 861 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496