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 3bgl_1_D DATA FIRST_RESID 442 DATA SEQUENCE PRPNEECLXX 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 SLMAALAA 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 0.000 177.295 177.300 -0.009 0.000 1.155 442 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 442 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 443 R N 1.939 122.432 120.500 -0.011 0.000 2.528 443 R HA 0.655 4.993 4.340 -0.004 0.000 0.271 443 R C -2.158 174.125 176.300 -0.030 0.000 1.056 443 R CA -1.567 54.523 56.100 -0.017 0.000 1.117 443 R CB 0.119 30.410 30.300 -0.014 0.000 1.085 443 R HN 0.232 nan 8.270 nan 0.000 0.530 444 P HA 0.006 nan 4.420 nan 0.000 0.268 444 P C -0.145 177.102 177.300 -0.088 0.000 1.208 444 P CA -0.158 62.912 63.100 -0.050 0.000 0.777 444 P CB 0.532 32.208 31.700 -0.040 0.000 0.875 445 N N 1.414 120.031 118.700 -0.139 0.000 2.104 445 N HA -0.166 4.572 4.740 -0.004 0.000 0.190 445 N C 1.227 176.574 175.510 -0.272 0.000 1.024 445 N CA 1.501 54.394 53.050 -0.261 0.000 0.853 445 N CB -0.275 37.913 38.487 -0.498 0.000 1.008 445 N HN 0.557 nan 8.380 nan 0.000 0.424 446 E N 0.712 120.787 120.200 -0.207 0.000 2.152 446 E HA -0.091 4.257 4.350 -0.004 0.000 0.192 446 E C 1.764 178.313 176.600 -0.085 0.000 0.983 446 E CA 0.475 56.793 56.400 -0.136 0.000 0.818 446 E CB -0.024 29.635 29.700 -0.070 0.000 0.758 446 E HN 0.482 nan 8.360 nan 0.000 0.467 447 E N 0.095 120.251 120.200 -0.073 0.000 2.106 447 E HA -0.180 4.167 4.350 -0.004 0.000 0.192 447 E C 1.447 178.016 176.600 -0.052 0.000 0.984 447 E CA 1.511 57.880 56.400 -0.053 0.000 0.806 447 E CB 0.016 29.692 29.700 -0.041 0.000 0.750 447 E HN 0.467 nan 8.360 nan 0.000 0.458 448 C N 0.180 119.443 119.300 -0.061 0.000 2.481 448 C HA 0.264 4.722 4.460 -0.004 0.000 0.275 448 C C 1.340 176.303 174.990 -0.045 0.000 1.419 448 C CA -0.729 58.262 59.018 -0.045 0.000 1.773 448 C CB -1.200 26.515 27.740 -0.041 0.000 1.862 448 C HN 0.179 nan 8.230 nan 0.000 0.530 459 A N 0.608 123.490 122.820 0.103 0.000 1.969 459 A HA 0.137 4.455 4.320 -0.004 0.000 0.218 459 A C 2.047 179.672 177.584 0.068 0.000 1.169 459 A CA 2.375 54.452 52.037 0.066 0.000 0.635 459 A CB -0.463 18.552 19.000 0.025 0.000 0.810 459 A HN 0.427 nan 8.150 nan 0.000 0.445 460 K N -1.193 119.248 120.400 0.068 0.000 2.103 460 K HA -0.148 4.170 4.320 -0.004 0.000 0.207 460 K C 1.248 177.784 176.600 -0.107 0.000 1.048 460 K CA 1.586 57.843 56.287 -0.050 0.000 0.930 460 K CB -0.297 32.123 32.500 -0.134 0.000 0.716 460 K HN 0.429 nan 8.250 nan 0.000 0.444 461 F N 1.215 121.156 119.950 -0.015 0.000 2.661 461 F HA 0.072 4.597 4.527 -0.004 0.000 0.298 461 F C 0.757 176.548 175.800 -0.016 0.000 1.137 461 F CA 0.258 58.250 58.000 -0.014 0.000 1.454 461 F CB 0.041 39.032 39.000 -0.015 0.000 1.103 461 F HN -0.099 nan 8.300 nan 0.000 0.577 462 L N -0.412 120.888 121.223 0.127 0.000 2.421 462 L HA 0.308 4.646 4.340 -0.004 0.000 0.263 462 L C 0.828 177.713 176.870 0.024 0.000 1.122 462 L CA -0.773 54.105 54.840 0.062 0.000 0.804 462 L CB 0.978 43.062 42.059 0.041 0.000 1.150 462 L HN -0.038 nan 8.230 nan 0.000 0.457 463 S N -0.822 114.887 115.700 0.014 0.000 2.730 463 S HA 0.205 4.673 4.470 -0.004 0.000 0.284 463 S C 0.393 174.992 174.600 -0.001 0.000 1.153 463 S CA -0.601 57.601 58.200 0.003 0.000 0.995 463 S CB 1.616 64.817 63.200 0.002 0.000 1.058 463 S HN 0.612 nan 8.310 nan 0.000 0.552 464 D N 1.242 121.640 120.400 -0.003 0.000 2.078 464 D HA 0.011 4.649 4.640 -0.004 0.000 0.193 464 D C 2.180 178.475 176.300 -0.009 0.000 0.990 464 D CA 2.160 56.156 54.000 -0.006 0.000 0.827 464 D CB -0.788 40.010 40.800 -0.003 0.000 0.975 464 D HN 0.718 nan 8.370 nan 0.000 0.451 465 A N 0.198 123.013 122.820 -0.008 0.000 2.070 465 A HA -0.181 4.136 4.320 -0.004 0.000 0.220 465 A C 2.028 179.606 177.584 -0.010 0.000 1.159 465 A CA 1.698 53.730 52.037 -0.009 0.000 0.656 465 A CB -0.520 18.475 19.000 -0.007 0.000 0.800 465 A HN 0.244 nan 8.150 nan 0.000 0.453 466 E N -0.141 120.054 120.200 -0.009 0.000 2.046 466 E HA -0.132 4.216 4.350 -0.004 0.000 0.190 466 E C 1.732 178.322 176.600 -0.017 0.000 0.982 466 E CA 1.230 57.622 56.400 -0.013 0.000 0.800 466 E CB -0.103 29.593 29.700 -0.008 0.000 0.756 466 E HN 0.479 nan 8.360 nan 0.000 0.449 467 I N 0.918 121.481 120.570 -0.013 0.000 2.286 467 I HA -0.224 3.943 4.170 -0.004 0.000 0.248 467 I C 2.291 178.400 176.117 -0.014 0.000 1.115 467 I CA 1.248 62.539 61.300 -0.015 0.000 1.392 467 I CB -0.926 37.066 38.000 -0.014 0.000 1.065 467 I HN 0.266 nan 8.210 nan 0.000 0.418 468 I N -0.034 120.528 120.570 -0.013 0.000 2.353 468 I HA -0.223 3.944 4.170 -0.004 0.000 0.248 468 I C 2.546 178.660 176.117 -0.005 0.000 1.119 468 I CA 0.881 62.173 61.300 -0.012 0.000 1.417 468 I CB -0.331 37.660 38.000 -0.015 0.000 1.078 468 I HN 0.229 nan 8.210 nan 0.000 0.421 469 Q N 0.340 120.137 119.800 -0.004 0.000 2.297 469 Q HA -0.100 4.238 4.340 -0.004 0.000 0.204 469 Q C 2.148 178.157 176.000 0.015 0.000 0.962 469 Q CA 1.057 56.862 55.803 0.003 0.000 0.879 469 Q CB 0.053 28.789 28.738 -0.004 0.000 0.947 469 Q HN 0.352 nan 8.270 nan 0.000 0.462 470 L N -0.562 120.663 121.223 0.003 0.000 2.093 470 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 470 L C 2.262 179.161 176.870 0.048 0.000 1.085 470 L CA 1.152 56.002 54.840 0.017 0.000 0.755 470 L CB -0.750 41.302 42.059 -0.012 0.000 0.904 470 L HN -0.023 nan 8.230 nan 0.000 0.435 471 V N -0.671 119.254 119.914 0.019 0.000 2.407 471 V HA -0.214 3.904 4.120 -0.004 0.000 0.245 471 V C 1.943 178.048 176.094 0.019 0.000 1.041 471 V CA 1.759 64.066 62.300 0.011 0.000 1.040 471 V CB -0.673 31.147 31.823 -0.004 0.000 0.671 471 V HN 0.522 nan 8.190 nan 0.000 0.455 472 N N 0.546 119.258 118.700 0.020 0.000 2.331 472 N HA -0.032 4.705 4.740 -0.004 0.000 0.180 472 N C 1.692 177.219 175.510 0.029 0.000 1.019 472 N CA 0.976 54.037 53.050 0.018 0.000 0.881 472 N CB -0.197 38.297 38.487 0.013 0.000 0.972 472 N HN 0.467 nan 8.380 nan 0.000 0.435 473 A N 1.080 123.935 122.820 0.058 0.000 2.169 473 A HA 0.010 4.328 4.320 -0.004 0.000 0.212 473 A C 0.629 178.233 177.584 0.034 0.000 1.153 473 A CA 0.459 52.547 52.037 0.085 0.000 0.756 473 A CB 0.021 19.146 19.000 0.209 0.000 0.813 473 A HN 0.187 nan 8.150 nan 0.000 0.471 474 K N -1.427 118.990 120.400 0.028 0.000 3.339 474 K HA -0.210 4.108 4.320 -0.004 0.000 0.299 474 K C 0.326 176.895 176.600 -0.051 0.000 1.270 474 K CA 0.947 57.224 56.287 -0.016 0.000 0.875 474 K CB -2.165 30.311 32.500 -0.039 0.000 1.298 474 K HN 0.741 nan 8.250 nan 0.000 0.485 475 H N -0.242 118.815 119.070 -0.021 0.000 2.462 475 H HA 0.123 4.677 4.556 -0.004 0.000 0.292 475 H C 0.903 176.208 175.328 -0.038 0.000 1.049 475 H CA 1.358 57.391 56.048 -0.024 0.000 1.334 475 H CB 0.341 30.090 29.762 -0.022 0.000 1.404 475 H HN 0.389 nan 8.280 nan 0.000 0.544 476 I N 0.954 121.560 120.570 0.060 0.000 2.610 476 I HA 0.291 4.459 4.170 -0.004 0.000 0.289 476 I C -2.772 173.301 176.117 -0.074 0.000 1.163 476 I CA -2.269 59.018 61.300 -0.022 0.000 1.044 476 I CB 2.631 40.616 38.000 -0.024 0.000 1.251 476 I HN -0.234 nan 8.210 nan 0.000 0.424 477 P HA 0.163 nan 4.420 nan 0.000 0.269 477 P C 0.173 177.337 177.300 -0.227 0.000 1.209 477 P CA -0.078 62.903 63.100 -0.198 0.000 0.776 477 P CB 0.988 32.448 31.700 -0.399 0.000 0.876 478 A N 2.820 125.589 122.820 -0.084 0.000 1.969 478 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 478 A C 1.876 179.447 177.584 -0.022 0.000 1.169 478 A CA 1.593 53.610 52.037 -0.033 0.000 0.635 478 A CB -1.696 17.322 19.000 0.029 0.000 0.810 478 A HN 0.766 nan 8.150 nan 0.000 0.445 479 Y N -1.051 119.252 120.300 0.005 0.000 2.439 479 Y HA 0.117 4.665 4.550 -0.003 0.000 0.292 479 Y C 1.737 177.642 175.900 0.009 0.000 1.130 479 Y CA 1.235 59.338 58.100 0.006 0.000 1.254 479 Y CB -0.249 38.215 38.460 0.006 0.000 1.000 479 Y HN 0.089 nan 8.280 nan 0.000 0.554 480 K N 0.781 120.859 120.400 -0.537 0.000 2.439 480 K HA 0.044 4.362 4.320 -0.004 0.000 0.197 480 K C 1.597 178.124 176.600 -0.122 0.000 1.041 480 K CA 0.620 56.711 56.287 -0.327 0.000 0.970 480 K CB -0.099 32.147 32.500 -0.422 0.000 0.773 480 K HN 0.468 nan 8.250 nan 0.000 0.479 481 L N 0.267 121.438 121.223 -0.088 0.000 2.217 481 L HA -0.129 4.209 4.340 -0.004 0.000 0.211 481 L C 1.798 178.665 176.870 -0.006 0.000 1.107 481 L CA 0.895 55.711 54.840 -0.040 0.000 0.783 481 L CB -0.220 41.819 42.059 -0.034 0.000 0.919 481 L HN 0.110 nan 8.230 nan 0.000 0.442 482 E N -0.142 120.070 120.200 0.021 0.000 2.130 482 E HA -0.206 4.142 4.350 -0.004 0.000 0.196 482 E C 2.033 178.660 176.600 0.044 0.000 0.998 482 E CA 2.082 58.509 56.400 0.046 0.000 0.806 482 E CB -0.056 29.689 29.700 0.074 0.000 0.738 482 E HN 0.393 nan 8.360 nan 0.000 0.459 483 T N -0.156 114.419 114.554 0.035 0.000 2.976 483 T HA 0.008 4.356 4.350 -0.004 0.000 0.257 483 T C 1.461 176.166 174.700 0.009 0.000 1.051 483 T CA 0.328 62.446 62.100 0.030 0.000 1.141 483 T CB 0.040 68.928 68.868 0.034 0.000 0.881 483 T HN -0.031 nan 8.240 nan 0.000 0.461 484 L N 0.583 121.805 121.223 -0.002 0.000 2.131 484 L HA 0.304 4.642 4.340 -0.004 0.000 0.206 484 L C 0.876 177.741 176.870 -0.009 0.000 1.087 484 L CA 0.715 55.550 54.840 -0.008 0.000 0.767 484 L CB -0.736 41.312 42.059 -0.017 0.000 0.917 484 L HN 0.257 nan 8.230 nan 0.000 0.441 485 I N -0.155 120.407 120.570 -0.014 0.000 2.648 485 I HA -0.090 4.078 4.170 -0.004 0.000 0.284 485 I C 1.545 177.634 176.117 -0.047 0.000 1.153 485 I CA 0.130 61.416 61.300 -0.023 0.000 1.426 485 I CB 0.881 38.869 38.000 -0.021 0.000 1.381 485 I HN 0.086 nan 8.210 nan 0.000 0.571 486 E N 2.806 122.971 120.200 -0.059 0.000 2.099 486 E HA -0.048 4.300 4.350 -0.004 0.000 0.191 486 E C 0.790 177.283 176.600 -0.178 0.000 0.962 486 E CA 0.586 56.931 56.400 -0.092 0.000 0.826 486 E CB 0.203 29.872 29.700 -0.053 0.000 0.788 486 E HN 0.668 nan 8.360 nan 0.000 0.461 487 T N -1.436 113.039 114.554 -0.133 0.000 2.889 487 T HA 0.120 4.468 4.350 -0.004 0.000 0.291 487 T C 0.562 175.184 174.700 -0.129 0.000 0.995 487 T CA -0.133 61.883 62.100 -0.139 0.000 1.092 487 T CB 0.774 69.618 68.868 -0.039 0.000 0.954 487 T HN 0.199 nan 8.240 nan 0.000 0.506 488 H N 1.520 120.617 119.070 0.044 0.000 2.395 488 H HA 0.079 4.633 4.556 -0.003 0.000 0.299 488 H C 2.148 177.447 175.328 -0.049 0.000 1.070 488 H CA 1.565 57.626 56.048 0.022 0.000 1.356 488 H CB 0.284 30.105 29.762 0.099 0.000 1.401 488 H HN 0.824 nan 8.280 nan 0.000 0.524 489 E N 1.083 121.380 120.200 0.162 0.000 2.153 489 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 489 E C 2.252 178.912 176.600 0.101 0.000 0.988 489 E CA 0.692 57.175 56.400 0.139 0.000 0.811 489 E CB 0.161 30.009 29.700 0.246 0.000 0.746 489 E HN 0.294 nan 8.360 nan 0.000 0.466 490 R N -0.633 119.906 120.500 0.066 0.000 2.119 490 R HA -0.023 4.315 4.340 -0.004 0.000 0.222 490 R C 2.287 178.589 176.300 0.004 0.000 1.088 490 R CA 0.976 57.103 56.100 0.045 0.000 0.984 490 R CB -0.230 30.082 30.300 0.021 0.000 0.884 490 R HN 0.266 nan 8.270 nan 0.000 0.447 491 G N 0.040 108.834 108.800 -0.011 0.000 2.422 491 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.218 491 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.218 491 G C 1.345 176.207 174.900 -0.062 0.000 1.146 491 G CA 0.682 45.768 45.100 -0.024 0.000 0.769 491 G HN 0.176 nan 8.290 nan 0.000 0.547 492 V N 0.760 120.607 119.914 -0.112 0.000 2.427 492 V HA -0.166 3.952 4.120 -0.004 0.000 0.248 492 V C 3.027 179.009 176.094 -0.186 0.000 1.051 492 V CA 2.175 64.373 62.300 -0.170 0.000 1.048 492 V CB -0.212 31.438 31.823 -0.289 0.000 0.666 492 V HN 0.499 nan 8.190 nan 0.000 0.456 493 S N -0.352 115.272 115.700 -0.126 0.000 2.368 493 S HA -0.118 4.350 4.470 -0.004 0.000 0.224 493 S C 1.885 176.387 174.600 -0.162 0.000 1.029 493 S CA 1.578 59.655 58.200 -0.205 0.000 0.988 493 S CB -0.302 62.919 63.200 0.034 0.000 0.838 493 S HN 0.520 nan 8.310 nan 0.000 0.462 494 I N 0.963 121.479 120.570 -0.090 0.000 2.353 494 I HA -0.026 4.142 4.170 -0.004 0.000 0.248 494 I C 2.783 178.854 176.117 -0.077 0.000 1.119 494 I CA 0.937 62.196 61.300 -0.068 0.000 1.417 494 I CB -0.319 37.657 38.000 -0.040 0.000 1.078 494 I HN 0.251 nan 8.210 nan 0.000 0.421 495 R N 1.124 121.575 120.500 -0.082 0.000 2.096 495 R HA -0.153 4.185 4.340 -0.004 0.000 0.235 495 R C 2.439 178.682 176.300 -0.095 0.000 1.127 495 R CA 1.445 57.502 56.100 -0.072 0.000 0.968 495 R CB -0.063 30.199 30.300 -0.062 0.000 0.861 495 R HN 0.268 nan 8.270 nan 0.000 0.440 496 R N -0.051 120.358 120.500 -0.152 0.000 2.081 496 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 496 R C 2.467 178.684 176.300 -0.138 0.000 1.131 496 R CA 1.877 57.870 56.100 -0.178 0.000 0.960 496 R CB -0.150 29.959 30.300 -0.318 0.000 0.856 496 R HN 0.394 nan 8.270 nan 0.000 0.436 497 Q N 0.281 120.003 119.800 -0.129 0.000 2.083 497 Q HA -0.075 4.263 4.340 -0.004 0.000 0.198 497 Q C 2.196 178.159 176.000 -0.062 0.000 0.969 497 Q CA 1.075 56.824 55.803 -0.091 0.000 0.838 497 Q CB -0.001 28.690 28.738 -0.078 0.000 0.900 497 Q HN 0.325 nan 8.270 nan 0.000 0.436 498 L N 0.175 121.365 121.223 -0.054 0.000 2.083 498 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 498 L C 2.270 179.120 176.870 -0.033 0.000 1.083 498 L CA 0.454 55.272 54.840 -0.036 0.000 0.752 498 L CB -0.307 41.736 42.059 -0.028 0.000 0.899 498 L HN 0.261 nan 8.230 nan 0.000 0.433 499 L N -0.950 120.247 121.223 -0.043 0.000 2.109 499 L HA -0.104 4.234 4.340 -0.004 0.000 0.207 499 L C 2.520 179.368 176.870 -0.037 0.000 1.086 499 L CA 1.603 56.421 54.840 -0.037 0.000 0.760 499 L CB -0.463 41.570 42.059 -0.044 0.000 0.910 499 L HN 0.051 nan 8.230 nan 0.000 0.437 500 S N -0.362 115.309 115.700 -0.049 0.000 2.382 500 S HA -0.160 4.308 4.470 -0.004 0.000 0.228 500 S C 1.837 176.417 174.600 -0.033 0.000 1.027 500 S CA 1.204 59.377 58.200 -0.046 0.000 0.991 500 S CB -0.236 62.929 63.200 -0.059 0.000 0.823 500 S HN 0.478 nan 8.310 nan 0.000 0.469 501 K N 1.093 121.476 120.400 -0.029 0.000 2.283 501 K HA 0.001 4.319 4.320 -0.004 0.000 0.202 501 K C 1.449 178.040 176.600 -0.015 0.000 1.048 501 K CA 0.770 57.045 56.287 -0.021 0.000 0.948 501 K CB -0.066 32.423 32.500 -0.018 0.000 0.742 501 K HN 0.307 nan 8.250 nan 0.000 0.458 502 K N 0.695 121.086 120.400 -0.015 0.000 2.487 502 K HA 0.112 4.430 4.320 -0.004 0.000 0.192 502 K C 0.292 176.886 176.600 -0.010 0.000 1.027 502 K CA 0.188 56.468 56.287 -0.010 0.000 1.054 502 K CB 0.113 32.607 32.500 -0.009 0.000 0.824 502 K HN 0.057 nan 8.250 nan 0.000 0.510 503 L N 0.576 121.791 121.223 -0.013 0.000 2.334 503 L HA 0.130 4.468 4.340 -0.004 0.000 0.275 503 L C 1.514 178.379 176.870 -0.009 0.000 1.036 503 L CA -0.465 54.368 54.840 -0.011 0.000 0.807 503 L CB 1.759 43.809 42.059 -0.015 0.000 1.231 503 L HN 0.009 nan 8.230 nan 0.000 0.438 504 S N -0.057 115.639 115.700 -0.006 0.000 2.481 504 S HA -0.018 4.450 4.470 -0.004 0.000 0.231 504 S C 0.400 174.998 174.600 -0.004 0.000 0.996 504 S CA 0.354 58.552 58.200 -0.004 0.000 0.942 504 S CB -0.246 62.953 63.200 -0.002 0.000 0.768 504 S HN 0.688 nan 8.310 nan 0.000 0.520 505 E N 2.056 122.252 120.200 -0.005 0.000 2.255 505 E HA 0.264 4.612 4.350 -0.004 0.000 0.245 505 E C -2.314 174.278 176.600 -0.013 0.000 0.909 505 E CA -2.271 54.126 56.400 -0.006 0.000 0.747 505 E CB 1.792 31.492 29.700 0.000 0.000 1.215 505 E HN 0.209 nan 8.360 nan 0.000 0.424 506 P HA -0.116 nan 4.420 nan 0.000 0.237 506 P C 0.932 178.210 177.300 -0.036 0.000 1.178 506 P CA 0.745 63.829 63.100 -0.026 0.000 0.766 506 P CB 0.278 31.963 31.700 -0.024 0.000 0.876 507 S N -1.266 114.414 115.700 -0.032 0.000 2.577 507 S HA 0.045 4.513 4.470 -0.004 0.000 0.219 507 S C 1.667 176.240 174.600 -0.045 0.000 0.962 507 S CA 0.224 58.395 58.200 -0.047 0.000 0.921 507 S CB -1.007 62.169 63.200 -0.040 0.000 0.789 507 S HN 0.159 nan 8.310 nan 0.000 0.497 508 S N 1.560 117.244 115.700 -0.026 0.000 2.423 508 S HA 0.071 4.539 4.470 -0.004 0.000 0.231 508 S C 1.300 175.891 174.600 -0.014 0.000 1.014 508 S CA 0.406 58.602 58.200 -0.006 0.000 0.965 508 S CB -0.571 62.629 63.200 -0.001 0.000 0.785 508 S HN 0.419 nan 8.310 nan 0.000 0.495 509 L N 1.544 122.739 121.223 -0.047 0.000 2.591 509 L HA 0.273 4.611 4.340 -0.004 0.000 0.228 509 L C 2.403 179.220 176.870 -0.088 0.000 1.133 509 L CA 0.570 55.374 54.840 -0.060 0.000 0.880 509 L CB -0.912 41.096 42.059 -0.086 0.000 1.033 509 L HN 0.323 nan 8.230 nan 0.000 0.450 510 Q N -1.029 118.683 119.800 -0.148 0.000 2.112 510 Q HA -0.230 4.108 4.340 -0.004 0.000 0.206 510 Q C 1.013 176.788 176.000 -0.376 0.000 0.987 510 Q CA 2.041 57.648 55.803 -0.325 0.000 0.858 510 Q CB -0.054 28.352 28.738 -0.554 0.000 0.905 510 Q HN 0.573 nan 8.270 nan 0.000 0.420 511 Y N -1.141 119.156 120.300 -0.005 0.000 2.467 511 Y HA 0.155 4.703 4.550 -0.004 0.000 0.250 511 Y C 0.054 175.934 175.900 -0.033 0.000 1.155 511 Y CA -0.806 57.288 58.100 -0.010 0.000 1.249 511 Y CB 0.773 39.228 38.460 -0.009 0.000 1.146 511 Y HN 0.054 nan 8.280 nan 0.000 0.524 512 L N 4.989 126.249 121.223 0.061 0.000 2.385 512 L HA 0.329 4.666 4.340 -0.004 0.000 0.281 512 L C -2.430 174.404 176.870 -0.061 0.000 1.106 512 L CA -2.190 52.638 54.840 -0.021 0.000 0.856 512 L CB 0.036 42.075 42.059 -0.034 0.000 1.186 512 L HN -0.155 nan 8.230 nan 0.000 0.453 513 P HA 0.140 nan 4.420 nan 0.000 0.274 513 P C -0.953 176.118 177.300 -0.382 0.000 1.237 513 P CA 0.164 63.085 63.100 -0.297 0.000 0.793 513 P CB 0.651 32.062 31.700 -0.482 0.000 0.977 514 Y N -1.576 118.578 120.300 -0.243 0.000 2.532 514 Y HA 0.392 4.940 4.550 -0.004 0.000 0.282 514 Y C 0.665 176.798 175.900 0.388 0.000 1.013 514 Y CA -0.669 57.478 58.100 0.078 0.000 1.159 514 Y CB 0.035 38.547 38.460 0.088 0.000 1.393 514 Y HN -0.007 nan 8.280 nan 0.000 0.580 515 R N 2.626 122.901 120.500 -0.375 0.000 2.641 515 R HA 0.090 4.428 4.340 -0.004 0.000 0.269 515 R C -0.551 175.821 176.300 0.120 0.000 1.074 515 R CA 0.384 56.344 56.100 -0.233 0.000 1.133 515 R CB 0.028 30.106 30.300 -0.369 0.000 1.029 515 R HN 0.309 nan 8.270 nan 0.000 0.488 516 D N 0.512 120.975 120.400 0.105 0.000 2.697 516 D HA -0.251 4.387 4.640 -0.004 0.000 0.238 516 D C -1.077 175.282 176.300 0.098 0.000 1.152 516 D CA 1.291 55.343 54.000 0.086 0.000 0.666 516 D CB -1.098 39.731 40.800 0.048 0.000 1.037 516 D HN 0.412 nan 8.370 nan 0.000 0.423 517 Y N 0.379 120.626 120.300 -0.088 0.000 2.512 517 Y HA 0.331 4.879 4.550 -0.004 0.000 0.348 517 Y C -0.064 175.599 175.900 -0.395 0.000 0.990 517 Y CA -1.295 56.599 58.100 -0.344 0.000 1.033 517 Y CB 1.282 39.412 38.460 -0.549 0.000 1.259 517 Y HN -0.083 nan 8.280 nan 0.000 0.461 518 N N 4.377 122.382 118.700 -1.159 0.000 2.739 518 N HA 0.055 4.793 4.740 -0.004 0.000 0.266 518 N C -0.280 174.857 175.510 -0.621 0.000 1.168 518 N CA 0.055 52.687 53.050 -0.697 0.000 1.055 518 N CB 0.116 38.267 38.487 -0.560 0.000 1.393 518 N HN 0.704 nan 8.380 nan 0.000 0.514 519 Y N 0.426 120.653 120.300 -0.121 0.000 2.583 519 Y HA -0.134 4.414 4.550 -0.004 0.000 0.293 519 Y C 2.571 178.354 175.900 -0.195 0.000 1.157 519 Y CA 0.267 58.346 58.100 -0.035 0.000 1.315 519 Y CB 0.200 38.717 38.460 0.094 0.000 1.021 519 Y HN 0.573 nan 8.280 nan 0.000 0.536 520 S N -0.075 115.597 115.700 -0.047 0.000 2.402 520 S HA -0.145 4.323 4.470 -0.004 0.000 0.229 520 S C 1.587 176.128 174.600 -0.098 0.000 1.021 520 S CA 1.003 59.145 58.200 -0.095 0.000 0.974 520 S CB -0.667 62.550 63.200 0.029 0.000 0.800 520 S HN 0.539 nan 8.310 nan 0.000 0.484 521 L N 0.781 121.943 121.223 -0.101 0.000 2.509 521 L HA 0.188 4.526 4.340 -0.004 0.000 0.222 521 L C 2.029 178.874 176.870 -0.041 0.000 1.123 521 L CA 0.106 54.900 54.840 -0.077 0.000 0.856 521 L CB -0.142 41.855 42.059 -0.103 0.000 0.985 521 L HN 0.244 nan 8.230 nan 0.000 0.456 522 V N -1.707 118.196 119.914 -0.017 0.000 2.672 522 V HA 0.065 4.183 4.120 -0.004 0.000 0.242 522 V C 1.221 177.338 176.094 0.039 0.000 1.059 522 V CA 0.367 62.703 62.300 0.059 0.000 1.081 522 V CB -0.082 31.856 31.823 0.191 0.000 0.752 522 V HN 0.192 nan 8.190 nan 0.000 0.472 523 M N 1.078 120.665 119.600 -0.021 0.000 2.246 523 M HA 0.326 4.804 4.480 -0.004 0.000 0.350 523 M C 1.322 177.605 176.300 -0.028 0.000 1.406 523 M CA 0.623 55.894 55.300 -0.048 0.000 1.089 523 M CB -1.084 31.399 32.600 -0.195 0.000 1.782 523 M HN 0.457 nan 8.290 nan 0.000 0.457 524 G N 2.549 111.353 108.800 0.007 0.000 2.221 524 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.265 524 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.265 524 G C 0.466 175.373 174.900 0.012 0.000 1.041 524 G CA 0.702 45.811 45.100 0.015 0.000 0.807 524 G HN 1.167 nan 8.290 nan 0.000 0.502 525 A N -3.155 119.674 122.820 0.015 0.000 1.480 525 A HA 0.424 4.742 4.320 -0.004 0.000 0.207 525 A C 1.570 179.167 177.584 0.021 0.000 1.923 525 A CA 1.549 53.594 52.037 0.013 0.000 1.531 525 A CB -0.265 18.738 19.000 0.005 0.000 1.476 525 A HN 0.969 nan 8.150 nan 0.000 0.317 526 C N -1.004 118.316 119.300 0.033 0.000 3.294 526 C HA 0.619 5.077 4.460 -0.004 0.000 0.441 526 C C 0.483 175.506 174.990 0.055 0.000 1.364 526 C CA 0.264 59.308 59.018 0.043 0.000 2.059 526 C CB -0.089 27.683 27.740 0.053 0.000 2.925 526 C HN 0.727 nan 8.230 nan 0.000 0.633 527 C N 1.031 120.369 119.300 0.063 0.000 3.241 527 C HA 0.609 5.067 4.460 -0.004 0.000 0.348 527 C C -1.825 173.204 174.990 0.065 0.000 1.180 527 C CA -0.252 58.808 59.018 0.070 0.000 1.273 527 C CB 1.032 28.832 27.740 0.100 0.000 1.620 527 C HN 0.523 nan 8.230 nan 0.000 0.510 528 E N 1.732 121.964 120.200 0.054 0.000 2.339 528 E HA 0.549 4.897 4.350 -0.004 0.000 0.262 528 E C -0.295 176.330 176.600 0.043 0.000 0.934 528 E CA -0.418 56.009 56.400 0.046 0.000 0.802 528 E CB 0.611 30.332 29.700 0.036 0.000 1.275 528 E HN 0.606 nan 8.360 nan 0.000 0.427 529 N N -0.573 118.148 118.700 0.035 0.000 2.714 529 N HA -0.149 4.589 4.740 -0.004 0.000 0.252 529 N C -0.934 174.589 175.510 0.021 0.000 1.014 529 N CA 0.456 53.521 53.050 0.025 0.000 0.735 529 N CB -1.611 36.889 38.487 0.021 0.000 0.924 529 N HN 0.176 nan 8.380 nan 0.000 0.540 530 V N 1.120 121.050 119.914 0.027 0.000 2.637 530 V HA 0.104 4.222 4.120 -0.004 0.000 0.296 530 V C 1.852 177.944 176.094 -0.004 0.000 1.046 530 V CA 0.250 62.577 62.300 0.044 0.000 1.066 530 V CB 0.940 32.819 31.823 0.093 0.000 0.968 530 V HN 0.406 nan 8.190 nan 0.000 0.483 531 I N 1.116 121.696 120.570 0.017 0.000 4.102 531 I HA 0.780 4.948 4.170 -0.004 0.000 0.325 531 I C 0.546 176.666 176.117 0.004 0.000 1.471 531 I CA 0.231 61.509 61.300 -0.035 0.000 1.133 531 I CB 0.490 38.461 38.000 -0.048 0.000 1.184 531 I HN 0.776 nan 8.210 nan 0.000 0.451 532 G N 1.577 110.458 108.800 0.135 0.000 2.278 532 G HA2 0.141 4.099 3.960 -0.004 0.000 0.265 532 G HA3 0.141 4.099 3.960 -0.004 0.000 0.265 532 G C -1.744 173.275 174.900 0.198 0.000 1.329 532 G CA -0.277 44.943 45.100 0.200 0.000 1.017 532 G HN 0.483 nan 8.290 nan 0.000 0.472 533 Y N -2.491 117.818 120.300 0.014 0.000 2.581 533 Y HA 0.884 5.432 4.550 -0.004 0.000 0.345 533 Y C -0.478 175.375 175.900 -0.078 0.000 1.036 533 Y CA -1.943 56.073 58.100 -0.139 0.000 1.042 533 Y CB 1.986 40.155 38.460 -0.484 0.000 1.289 533 Y HN 0.787 nan 8.280 nan 0.000 0.471 534 M N 4.669 124.346 119.600 0.129 0.000 2.072 534 M HA 0.532 5.010 4.480 -0.004 0.000 0.331 534 M C -2.947 173.432 176.300 0.133 0.000 1.004 534 M CA -3.085 52.264 55.300 0.080 0.000 0.952 534 M CB 0.932 33.559 32.600 0.046 0.000 1.511 534 M HN 0.511 nan 8.290 nan 0.000 0.422 535 P HA 0.249 nan 4.420 nan 0.000 0.276 535 P C -1.112 176.228 177.300 0.068 0.000 1.264 535 P CA -0.114 63.065 63.100 0.131 0.000 0.769 535 P CB 0.111 31.902 31.700 0.152 0.000 0.840 536 I N 5.772 126.372 120.570 0.051 0.000 2.312 536 I HA 0.264 4.432 4.170 -0.004 0.000 0.290 536 I C -2.010 174.126 176.117 0.031 0.000 1.008 536 I CA -2.981 58.341 61.300 0.036 0.000 1.226 536 I CB 0.592 38.612 38.000 0.033 0.000 1.371 536 I HN 0.130 nan 8.210 nan 0.000 0.468 537 P HA 0.097 nan 4.420 nan 0.000 0.264 537 P C -0.515 176.798 177.300 0.022 0.000 1.183 537 P CA 0.031 63.145 63.100 0.023 0.000 0.763 537 P CB 0.649 32.360 31.700 0.019 0.000 0.807 538 V N 3.039 122.966 119.914 0.021 0.000 2.448 538 V HA 0.692 4.810 4.120 -0.004 0.000 0.295 538 V C 0.703 176.809 176.094 0.019 0.000 1.025 538 V CA -0.291 62.021 62.300 0.020 0.000 0.859 538 V CB 1.690 33.524 31.823 0.019 0.000 0.988 538 V HN 0.775 nan 8.190 nan 0.000 0.431 539 G N 2.923 111.735 108.800 0.020 0.000 2.568 539 G HA2 0.712 4.670 3.960 -0.004 0.000 0.313 539 G HA3 0.712 4.670 3.960 -0.004 0.000 0.313 539 G C -1.373 173.540 174.900 0.022 0.000 1.227 539 G CA -0.667 44.445 45.100 0.020 0.000 0.979 539 G HN 0.536 nan 8.290 nan 0.000 0.486 540 V N 0.083 120.011 119.914 0.023 0.000 2.540 540 V HA 0.718 4.836 4.120 -0.004 0.000 0.302 540 V C 0.121 176.231 176.094 0.028 0.000 1.035 540 V CA -0.771 61.545 62.300 0.027 0.000 0.873 540 V CB 1.443 33.282 31.823 0.027 0.000 0.992 540 V HN 1.114 nan 8.190 nan 0.000 0.428 541 A N 3.345 126.184 122.820 0.033 0.000 2.291 541 A HA 0.991 5.309 4.320 -0.004 0.000 0.311 541 A C 0.179 177.789 177.584 0.043 0.000 1.224 541 A CA 0.203 52.260 52.037 0.034 0.000 0.821 541 A CB 1.083 20.102 19.000 0.031 0.000 1.172 541 A HN 1.477 nan 8.150 nan 0.000 0.494 542 G N 1.868 110.693 108.800 0.040 0.000 2.349 542 G HA2 0.611 4.568 3.960 -0.004 0.000 0.294 542 G HA3 0.611 4.568 3.960 -0.004 0.000 0.294 542 G C -3.451 171.468 174.900 0.032 0.000 1.380 542 G CA -0.638 44.490 45.100 0.047 0.000 0.811 542 G HN 0.544 nan 8.290 nan 0.000 0.519 543 P HA 0.400 nan 4.420 nan 0.000 0.276 543 P C -0.586 176.747 177.300 0.055 0.000 1.235 543 P CA -0.372 62.749 63.100 0.036 0.000 0.772 543 P CB 1.677 33.382 31.700 0.008 0.000 0.871 544 L N 5.129 126.412 121.223 0.101 0.000 2.278 544 L HA 0.231 4.569 4.340 -0.004 0.000 0.287 544 L C -0.547 176.411 176.870 0.146 0.000 1.072 544 L CA -0.254 54.663 54.840 0.128 0.000 0.819 544 L CB -0.175 41.987 42.059 0.171 0.000 1.176 544 L HN 0.362 nan 8.230 nan 0.000 0.435 545 C N 6.724 126.078 119.300 0.090 0.000 2.158 545 C HA 0.507 4.965 4.460 -0.004 0.000 0.350 545 C C -0.090 174.959 174.990 0.099 0.000 1.064 545 C CA -0.674 58.382 59.018 0.063 0.000 1.507 545 C CB -1.073 26.684 27.740 0.029 0.000 1.934 545 C HN 0.684 nan 8.230 nan 0.000 0.479 546 L N 4.099 125.426 121.223 0.173 0.000 2.376 546 L HA 0.483 4.821 4.340 -0.004 0.000 0.275 546 L C -0.145 176.844 176.870 0.199 0.000 0.987 546 L CA 0.566 55.528 54.840 0.203 0.000 0.828 546 L CB 0.805 43.035 42.059 0.285 0.000 1.249 546 L HN 0.621 nan 8.230 nan 0.000 0.409 547 D N 4.434 124.904 120.400 0.116 0.000 2.689 547 D HA -0.247 4.391 4.640 -0.004 0.000 0.237 547 D C 0.563 176.900 176.300 0.062 0.000 1.148 547 D CA 1.278 55.332 54.000 0.090 0.000 0.656 547 D CB -0.447 40.420 40.800 0.111 0.000 1.050 547 D HN 0.974 nan 8.370 nan 0.000 0.426 548 E N -2.643 117.577 120.200 0.033 0.000 3.975 548 E HA -0.277 4.071 4.350 -0.004 0.000 0.342 548 E C 0.238 176.808 176.600 -0.049 0.000 0.677 548 E CA 1.589 57.988 56.400 -0.002 0.000 1.238 548 E CB -0.544 29.156 29.700 -0.000 0.000 1.665 548 E HN 0.534 nan 8.360 nan 0.000 0.429 549 K N 0.740 121.090 120.400 -0.082 0.000 2.168 549 K HA 0.592 4.910 4.320 -0.004 0.000 0.239 549 K C -0.220 176.155 176.600 -0.376 0.000 0.999 549 K CA -0.553 55.567 56.287 -0.279 0.000 0.900 549 K CB 1.272 33.510 32.500 -0.436 0.000 1.111 549 K HN -0.047 nan 8.250 nan 0.000 0.452 550 E N 0.956 120.821 120.200 -0.558 0.000 2.224 550 E HA 0.322 4.670 4.350 -0.004 0.000 0.265 550 E C -1.512 174.767 176.600 -0.534 0.000 0.878 550 E CA -0.469 55.705 56.400 -0.378 0.000 0.759 550 E CB 1.211 30.803 29.700 -0.180 0.000 1.164 550 E HN 0.272 nan 8.360 nan 0.000 0.414 551 F N 1.647 121.598 119.950 0.001 0.000 2.495 551 F HA 0.292 4.818 4.527 -0.003 0.000 0.327 551 F C 0.249 176.050 175.800 0.002 0.000 1.103 551 F CA -1.030 56.971 58.000 0.001 0.000 0.949 551 F CB 1.638 40.639 39.000 0.002 0.000 1.142 551 F HN 0.119 nan 8.300 nan 0.000 0.457 552 Q N 3.350 123.254 119.800 0.173 0.000 2.430 552 Q HA 0.344 4.682 4.340 -0.004 0.000 0.245 552 Q C -0.746 175.316 176.000 0.103 0.000 1.021 552 Q CA -0.481 55.385 55.803 0.104 0.000 0.867 552 Q CB 1.794 30.568 28.738 0.060 0.000 1.210 552 Q HN 0.387 nan 8.270 nan 0.000 0.487 553 V N 5.711 125.676 119.914 0.086 0.000 2.385 553 V HA 0.252 4.370 4.120 -0.004 0.000 0.269 553 V C -1.908 174.210 176.094 0.041 0.000 1.043 553 V CA -1.562 60.773 62.300 0.059 0.000 0.906 553 V CB 0.928 32.776 31.823 0.042 0.000 0.995 553 V HN 0.526 nan 8.190 nan 0.000 0.467 554 P HA 0.378 nan 4.420 nan 0.000 0.280 554 P C -0.914 176.403 177.300 0.028 0.000 1.244 554 P CA -0.365 62.753 63.100 0.029 0.000 0.784 554 P CB 0.937 32.653 31.700 0.026 0.000 0.913 555 M N 2.374 121.990 119.600 0.027 0.000 2.106 555 M HA 0.426 4.904 4.480 -0.004 0.000 0.288 555 M C -0.371 175.944 176.300 0.026 0.000 0.941 555 M CA -0.639 54.677 55.300 0.026 0.000 0.934 555 M CB 2.318 34.931 32.600 0.022 0.000 1.551 555 M HN 0.276 nan 8.290 nan 0.000 0.437 556 A N 2.631 125.470 122.820 0.030 0.000 2.415 556 A HA 0.646 4.964 4.320 -0.004 0.000 0.309 556 A C -0.074 177.526 177.584 0.027 0.000 1.356 556 A CA -0.053 52.001 52.037 0.029 0.000 0.998 556 A CB 0.201 19.221 19.000 0.033 0.000 1.145 556 A HN 0.728 nan 8.150 nan 0.000 0.545 557 T N 0.298 114.866 114.554 0.023 0.000 2.868 557 T HA 0.542 4.890 4.350 -0.004 0.000 0.306 557 T C 0.542 175.252 174.700 0.018 0.000 1.224 557 T CA 0.341 62.453 62.100 0.020 0.000 1.012 557 T CB 1.476 70.356 68.868 0.020 0.000 1.221 557 T HN 0.909 nan 8.240 nan 0.000 0.499 558 T N -0.464 114.099 114.554 0.015 0.000 3.132 558 T HA 0.370 4.718 4.350 -0.004 0.000 0.274 558 T C 0.227 174.933 174.700 0.009 0.000 1.011 558 T CA -0.328 61.779 62.100 0.011 0.000 0.899 558 T CB -0.071 68.803 68.868 0.010 0.000 1.089 558 T HN 0.586 nan 8.240 nan 0.000 0.543 559 E N 1.561 121.768 120.200 0.012 0.000 2.089 559 E HA 0.506 4.854 4.350 -0.004 0.000 0.284 559 E C 0.638 177.244 176.600 0.010 0.000 1.023 559 E CA -0.742 55.664 56.400 0.011 0.000 0.819 559 E CB 0.294 30.004 29.700 0.017 0.000 1.076 559 E HN 0.485 nan 8.360 nan 0.000 0.396 560 G N 2.737 111.540 108.800 0.004 0.000 2.353 560 G HA2 0.045 4.003 3.960 -0.004 0.000 0.239 560 G HA3 0.045 4.003 3.960 -0.004 0.000 0.239 560 G C 0.571 175.472 174.900 0.002 0.000 1.295 560 G CA 0.029 45.131 45.100 0.003 0.000 0.884 560 G HN 0.957 nan 8.290 nan 0.000 0.537 561 C N 0.941 120.243 119.300 0.005 0.000 5.189 561 C HA -0.192 4.266 4.460 -0.004 0.000 0.253 561 C C 2.298 177.296 174.990 0.014 0.000 1.601 561 C CA 0.559 59.579 59.018 0.004 0.000 1.533 561 C CB -2.069 25.667 27.740 -0.007 0.000 2.164 561 C HN 0.855 nan 8.230 nan 0.000 0.604 562 L N 1.515 122.753 121.223 0.025 0.000 2.027 562 L HA -0.015 4.323 4.340 -0.004 0.000 0.206 562 L C 2.253 179.155 176.870 0.053 0.000 1.074 562 L CA 2.617 57.488 54.840 0.052 0.000 0.745 562 L CB -0.590 41.504 42.059 0.057 0.000 0.898 562 L HN 0.330 nan 8.230 nan 0.000 0.433 563 V N 0.127 120.062 119.914 0.035 0.000 2.307 563 V HA -0.221 3.897 4.120 -0.004 0.000 0.245 563 V C 2.817 178.929 176.094 0.030 0.000 1.045 563 V CA 1.514 63.833 62.300 0.031 0.000 1.024 563 V CB -1.375 30.462 31.823 0.024 0.000 0.651 563 V HN 0.594 nan 8.190 nan 0.000 0.449 564 A N -0.379 122.455 122.820 0.024 0.000 1.902 564 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 564 A C 2.579 180.176 177.584 0.022 0.000 1.181 564 A CA 2.328 54.376 52.037 0.019 0.000 0.623 564 A CB -0.794 18.213 19.000 0.012 0.000 0.818 564 A HN 0.509 nan 8.150 nan 0.000 0.443 565 S N -0.903 114.813 115.700 0.027 0.000 2.356 565 S HA -0.154 4.314 4.470 -0.004 0.000 0.223 565 S C 2.056 176.685 174.600 0.048 0.000 1.032 565 S CA 2.268 60.486 58.200 0.030 0.000 1.005 565 S CB -0.759 62.457 63.200 0.027 0.000 0.867 565 S HN 0.581 nan 8.310 nan 0.000 0.449 566 T N 1.979 116.570 114.554 0.062 0.000 2.759 566 T HA -0.102 4.246 4.350 -0.004 0.000 0.269 566 T C 1.748 176.471 174.700 0.038 0.000 1.042 566 T CA 1.652 63.785 62.100 0.055 0.000 1.140 566 T CB -0.733 68.162 68.868 0.046 0.000 0.864 566 T HN 0.572 nan 8.240 nan 0.000 0.455 567 N N 1.044 119.764 118.700 0.032 0.000 2.142 567 N HA -0.068 4.670 4.740 -0.004 0.000 0.186 567 N C 1.909 177.433 175.510 0.024 0.000 1.023 567 N CA 1.089 54.155 53.050 0.027 0.000 0.852 567 N CB -0.179 38.322 38.487 0.024 0.000 0.998 567 N HN 0.303 nan 8.380 nan 0.000 0.424 568 R N -0.514 119.999 120.500 0.022 0.000 2.120 568 R HA -0.038 4.300 4.340 -0.004 0.000 0.234 568 R C 2.032 178.344 176.300 0.020 0.000 1.123 568 R CA 1.479 57.590 56.100 0.018 0.000 0.975 568 R CB -0.621 29.688 30.300 0.015 0.000 0.866 568 R HN 0.333 nan 8.270 nan 0.000 0.446 569 G N 0.201 109.017 108.800 0.025 0.000 2.418 569 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.217 569 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.217 569 G C 1.524 176.436 174.900 0.021 0.000 1.158 569 G CA 0.903 46.018 45.100 0.024 0.000 0.771 569 G HN 0.419 nan 8.290 nan 0.000 0.545 570 C N 0.004 119.319 119.300 0.025 0.000 2.429 570 C HA 0.032 4.490 4.460 -0.004 0.000 0.277 570 C C 2.836 177.840 174.990 0.023 0.000 1.262 570 C CA 0.952 59.987 59.018 0.028 0.000 1.733 570 C CB -0.698 27.063 27.740 0.035 0.000 2.010 570 C HN 0.488 nan 8.230 nan 0.000 0.483 571 R N 1.845 122.357 120.500 0.020 0.000 2.081 571 R HA -0.063 4.275 4.340 -0.004 0.000 0.235 571 R C 2.117 178.425 176.300 0.014 0.000 1.131 571 R CA 2.139 58.248 56.100 0.016 0.000 0.960 571 R CB -0.843 29.465 30.300 0.014 0.000 0.856 571 R HN 0.453 nan 8.270 nan 0.000 0.436 572 A N 0.359 123.187 122.820 0.013 0.000 1.877 572 A HA -0.098 4.219 4.320 -0.004 0.000 0.216 572 A C 2.322 179.913 177.584 0.011 0.000 1.186 572 A CA 1.718 53.762 52.037 0.011 0.000 0.620 572 A CB -0.630 18.375 19.000 0.010 0.000 0.822 572 A HN 0.361 nan 8.150 nan 0.000 0.443 573 I N -0.117 120.459 120.570 0.011 0.000 2.286 573 I HA -0.207 3.960 4.170 -0.004 0.000 0.248 573 I C 2.653 178.780 176.117 0.015 0.000 1.115 573 I CA 1.073 62.380 61.300 0.011 0.000 1.392 573 I CB -0.533 37.475 38.000 0.013 0.000 1.065 573 I HN 0.398 nan 8.210 nan 0.000 0.418 574 G N 0.987 109.797 108.800 0.017 0.000 2.421 574 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.216 574 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.216 574 G C 1.635 176.542 174.900 0.012 0.000 1.171 574 G CA 0.527 45.636 45.100 0.015 0.000 0.775 574 G HN 0.311 nan 8.290 nan 0.000 0.543 575 L N 0.877 122.107 121.223 0.011 0.000 2.478 575 L HA 0.148 4.486 4.340 -0.004 0.000 0.223 575 L C 2.648 179.525 176.870 0.012 0.000 1.140 575 L CA 0.446 55.293 54.840 0.010 0.000 0.842 575 L CB 0.007 42.072 42.059 0.009 0.000 0.953 575 L HN 0.309 nan 8.230 nan 0.000 0.452 576 G N -1.313 107.495 108.800 0.014 0.000 3.141 576 G HA2 0.319 4.277 3.960 -0.004 0.000 0.218 576 G HA3 0.319 4.277 3.960 -0.004 0.000 0.218 576 G C 1.216 176.128 174.900 0.020 0.000 1.170 576 G CA 0.503 45.613 45.100 0.017 0.000 0.769 576 G HN 0.438 nan 8.290 nan 0.000 0.546 577 G N -1.617 107.193 108.800 0.017 0.000 2.213 577 G HA2 0.327 4.285 3.960 -0.004 0.000 0.226 577 G HA3 0.327 4.285 3.960 -0.004 0.000 0.226 577 G C 0.792 175.704 174.900 0.020 0.000 0.992 577 G CA 0.505 45.616 45.100 0.018 0.000 0.632 577 G HN 2.130 nan 8.290 nan 0.000 0.511 578 G N -1.182 107.631 108.800 0.022 0.000 2.515 578 G HA2 0.551 4.509 3.960 -0.004 0.000 0.686 578 G HA3 0.551 4.509 3.960 -0.004 0.000 0.686 578 G C -0.140 174.777 174.900 0.028 0.000 1.274 578 G CA 0.813 45.929 45.100 0.027 0.000 0.874 578 G HN 2.133 nan 8.290 nan 0.000 0.631 579 A N 0.174 123.014 122.820 0.033 0.000 2.295 579 A HA 0.946 5.264 4.320 -0.004 0.000 0.318 579 A C 0.556 178.163 177.584 0.039 0.000 1.134 579 A CA 0.461 52.514 52.037 0.026 0.000 0.827 579 A CB 1.401 20.412 19.000 0.018 0.000 1.136 579 A HN 1.792 nan 8.150 nan 0.000 0.493 580 S N -0.142 115.579 115.700 0.034 0.000 2.607 580 S HA 0.846 5.314 4.470 -0.004 0.000 0.303 580 S C -0.342 174.276 174.600 0.030 0.000 1.086 580 S CA -0.171 58.052 58.200 0.040 0.000 0.995 580 S CB 1.575 64.802 63.200 0.045 0.000 1.084 580 S HN 1.536 nan 8.310 nan 0.000 0.507 581 S N 1.635 117.353 115.700 0.029 0.000 2.537 581 S HA 0.718 5.186 4.470 -0.004 0.000 0.271 581 S C -1.823 172.785 174.600 0.014 0.000 1.148 581 S CA -1.124 57.085 58.200 0.016 0.000 0.868 581 S CB 1.376 64.579 63.200 0.004 0.000 1.115 581 S HN 0.518 nan 8.310 nan 0.000 0.461 582 R N 1.266 121.770 120.500 0.006 0.000 2.628 582 R HA 0.555 4.893 4.340 -0.004 0.000 0.288 582 R C -1.269 175.027 176.300 -0.008 0.000 0.980 582 R CA -0.766 55.335 56.100 0.002 0.000 0.891 582 R CB 1.947 32.249 30.300 0.003 0.000 1.188 582 R HN 0.634 nan 8.270 nan 0.000 0.450 583 V N 4.958 124.867 119.914 -0.009 0.000 2.488 583 V HA 0.130 4.248 4.120 -0.004 0.000 0.277 583 V C 1.559 177.643 176.094 -0.016 0.000 1.046 583 V CA 0.074 62.365 62.300 -0.015 0.000 0.986 583 V CB 0.910 32.724 31.823 -0.014 0.000 0.989 583 V HN 0.632 nan 8.190 nan 0.000 0.475 584 L N 3.969 125.178 121.223 -0.024 0.000 2.357 584 L HA 0.538 4.876 4.340 -0.004 0.000 0.211 584 L C 0.890 177.743 176.870 -0.029 0.000 1.075 584 L CA 0.731 55.554 54.840 -0.029 0.000 0.830 584 L CB -0.035 41.999 42.059 -0.042 0.000 0.996 584 L HN 0.719 nan 8.230 nan 0.000 0.467 585 A N -0.767 122.035 122.820 -0.029 0.000 2.606 585 A HA 0.642 4.960 4.320 -0.004 0.000 0.293 585 A C -1.917 175.657 177.584 -0.016 0.000 1.082 585 A CA -0.350 51.672 52.037 -0.025 0.000 0.685 585 A CB 1.937 20.915 19.000 -0.035 0.000 1.284 585 A HN -0.029 nan 8.150 nan 0.000 0.408 586 D N -0.342 120.053 120.400 -0.008 0.000 2.763 586 D HA 0.561 5.198 4.640 -0.004 0.000 0.235 586 D C -0.568 175.739 176.300 0.013 0.000 1.334 586 D CA 0.798 54.798 54.000 0.000 0.000 0.950 586 D CB 1.547 42.347 40.800 -0.001 0.000 1.433 586 D HN 1.384 nan 8.370 nan 0.000 0.580 587 G N 2.609 111.420 108.800 0.018 0.000 1.885 587 G HA2 0.360 4.318 3.960 -0.004 0.000 0.309 587 G HA3 0.360 4.318 3.960 -0.004 0.000 0.309 587 G C -0.788 174.138 174.900 0.043 0.000 1.751 587 G CA -0.879 44.243 45.100 0.036 0.000 0.949 587 G HN 0.371 nan 8.290 nan 0.000 0.564 588 M N 2.503 122.141 119.600 0.064 0.000 2.240 588 M HA 0.729 5.207 4.480 -0.004 0.000 0.333 588 M C 0.732 177.094 176.300 0.104 0.000 1.110 588 M CA -0.064 55.280 55.300 0.074 0.000 1.173 588 M CB 0.887 33.534 32.600 0.078 0.000 1.458 588 M HN 0.810 nan 8.290 nan 0.000 0.458 589 T N 1.808 116.423 114.554 0.101 0.000 2.906 589 T HA 0.850 5.198 4.350 -0.004 0.000 0.295 589 T C -0.991 173.805 174.700 0.160 0.000 1.061 589 T CA -1.037 61.144 62.100 0.135 0.000 1.000 589 T CB 1.664 70.580 68.868 0.079 0.000 1.103 589 T HN 0.794 nan 8.240 nan 0.000 0.486 590 R N 0.242 120.882 120.500 0.234 0.000 2.628 590 R HA 0.720 5.058 4.340 -0.004 0.000 0.288 590 R C -0.247 176.251 176.300 0.330 0.000 0.980 590 R CA -0.518 55.722 56.100 0.233 0.000 0.891 590 R CB 1.752 32.172 30.300 0.200 0.000 1.188 590 R HN 1.093 nan 8.270 nan 0.000 0.450 591 G N 4.968 113.949 108.800 0.302 0.000 4.782 591 G HA2 0.312 4.270 3.960 -0.004 0.000 0.327 591 G HA3 0.312 4.270 3.960 -0.004 0.000 0.327 591 G C -2.479 172.655 174.900 0.390 0.000 1.466 591 G CA -1.173 44.170 45.100 0.404 0.000 1.017 591 G HN 0.488 nan 8.290 nan 0.000 0.543 592 P HA 0.165 nan 4.420 nan 0.000 0.271 592 P C -0.195 177.226 177.300 0.201 0.000 1.233 592 P CA -0.138 63.109 63.100 0.245 0.000 0.789 592 P CB 2.163 33.992 31.700 0.215 0.000 0.951 593 V N 2.379 122.342 119.914 0.082 0.000 2.487 593 V HA 0.462 4.580 4.120 -0.004 0.000 0.298 593 V C -0.274 175.745 176.094 -0.126 0.000 1.028 593 V CA -0.789 61.421 62.300 -0.151 0.000 0.860 593 V CB 1.566 33.242 31.823 -0.246 0.000 0.991 593 V HN 0.452 nan 8.190 nan 0.000 0.427 594 V N 4.966 124.775 119.914 -0.176 0.000 2.881 594 V HA 0.771 4.889 4.120 -0.004 0.000 0.316 594 V C -0.458 175.544 176.094 -0.155 0.000 1.070 594 V CA -0.989 61.248 62.300 -0.105 0.000 0.976 594 V CB 2.026 33.824 31.823 -0.042 0.000 1.038 594 V HN 0.922 nan 8.190 nan 0.000 0.446 595 R N 2.215 122.658 120.500 -0.095 0.000 2.599 595 R HA 0.763 5.101 4.340 -0.004 0.000 0.295 595 R C -1.549 174.708 176.300 -0.071 0.000 0.963 595 R CA -0.658 55.388 56.100 -0.090 0.000 0.883 595 R CB 2.051 32.315 30.300 -0.059 0.000 1.171 595 R HN 0.667 nan 8.270 nan 0.000 0.450 596 L N 2.997 124.171 121.223 -0.081 0.000 2.313 596 L HA 0.447 4.785 4.340 -0.004 0.000 0.268 596 L C -1.621 175.222 176.870 -0.044 0.000 1.010 596 L CA -2.008 52.791 54.840 -0.068 0.000 0.814 596 L CB 1.681 43.680 42.059 -0.100 0.000 1.304 596 L HN 0.366 nan 8.230 nan 0.000 0.441 597 P HA -0.086 nan 4.420 nan 0.000 0.217 597 P C -0.317 176.972 177.300 -0.018 0.000 1.148 597 P CA 1.358 64.447 63.100 -0.018 0.000 0.828 597 P CB 0.253 31.947 31.700 -0.010 0.000 0.783 598 R N -2.856 117.631 120.500 -0.023 0.000 2.774 598 R HA 0.544 4.882 4.340 -0.004 0.000 0.272 598 R C 0.740 177.022 176.300 -0.030 0.000 1.000 598 R CA -0.405 55.683 56.100 -0.020 0.000 0.906 598 R CB 1.326 31.619 30.300 -0.011 0.000 1.227 598 R HN -0.176 nan 8.270 nan 0.000 0.468 599 A N 0.475 123.281 122.820 -0.024 0.000 2.019 599 A HA -0.127 4.191 4.320 -0.004 0.000 0.219 599 A C 1.775 179.343 177.584 -0.027 0.000 1.164 599 A CA 1.438 53.458 52.037 -0.028 0.000 0.644 599 A CB -0.558 18.432 19.000 -0.016 0.000 0.805 599 A HN 0.754 nan 8.150 nan 0.000 0.449 600 C N -0.263 119.027 119.300 -0.017 0.000 2.440 600 C HA -0.072 4.386 4.460 -0.004 0.000 0.278 600 C C 2.239 177.220 174.990 -0.015 0.000 1.295 600 C CA 0.990 60.002 59.018 -0.009 0.000 1.738 600 C CB -0.967 26.774 27.740 0.002 0.000 1.987 600 C HN 0.612 nan 8.230 nan 0.000 0.492 601 D N 0.955 121.339 120.400 -0.027 0.000 2.149 601 D HA -0.081 4.557 4.640 -0.004 0.000 0.201 601 D C 2.298 178.523 176.300 -0.124 0.000 0.972 601 D CA 1.739 55.712 54.000 -0.045 0.000 0.835 601 D CB -0.577 40.204 40.800 -0.032 0.000 0.966 601 D HN 0.612 nan 8.370 nan 0.000 0.476 602 S N 0.762 116.393 115.700 -0.115 0.000 2.423 602 S HA 0.014 4.481 4.470 -0.004 0.000 0.231 602 S C 2.091 176.618 174.600 -0.121 0.000 1.014 602 S CA 0.900 59.011 58.200 -0.147 0.000 0.965 602 S CB -0.072 63.059 63.200 -0.115 0.000 0.785 602 S HN 0.204 nan 8.310 nan 0.000 0.495 603 A N 1.373 124.149 122.820 -0.074 0.000 1.968 603 A HA 0.072 4.390 4.320 -0.004 0.000 0.217 603 A C 2.154 179.722 177.584 -0.027 0.000 1.169 603 A CA 1.120 53.132 52.037 -0.042 0.000 0.638 603 A CB -0.606 18.383 19.000 -0.018 0.000 0.812 603 A HN 0.622 nan 8.150 nan 0.000 0.446 604 E N -0.159 120.020 120.200 -0.034 0.000 2.051 604 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 604 E C 1.901 178.497 176.600 -0.007 0.000 0.991 604 E CA 1.450 57.868 56.400 0.029 0.000 0.799 604 E CB -0.068 29.679 29.700 0.079 0.000 0.748 604 E HN 0.364 nan 8.360 nan 0.000 0.449 605 V N 1.437 121.173 119.914 -0.296 0.000 2.427 605 V HA -0.233 3.885 4.120 -0.004 0.000 0.248 605 V C 2.426 178.497 176.094 -0.038 0.000 1.051 605 V CA 1.659 63.697 62.300 -0.437 0.000 1.048 605 V CB -0.445 30.955 31.823 -0.704 0.000 0.666 605 V HN 0.227 nan 8.190 nan 0.000 0.456 606 K N 0.408 120.781 120.400 -0.045 0.000 2.002 606 K HA -0.196 4.122 4.320 -0.004 0.000 0.209 606 K C 2.219 178.846 176.600 0.046 0.000 1.048 606 K CA 1.731 58.016 56.287 -0.003 0.000 0.930 606 K CB -0.347 32.133 32.500 -0.032 0.000 0.714 606 K HN 0.426 nan 8.250 nan 0.000 0.438 607 A N 0.099 122.958 122.820 0.065 0.000 1.972 607 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 607 A C 1.859 179.525 177.584 0.136 0.000 1.169 607 A CA 1.326 53.409 52.037 0.077 0.000 0.635 607 A CB -0.872 18.174 19.000 0.078 0.000 0.810 607 A HN 0.714 nan 8.150 nan 0.000 0.446 608 W N 0.347 121.669 121.300 0.037 0.000 2.418 608 W HA -0.041 4.617 4.660 -0.004 0.000 0.292 608 W C 1.587 178.135 176.519 0.050 0.000 1.213 608 W CA 1.539 58.933 57.345 0.082 0.000 1.283 608 W CB -0.144 29.448 29.460 0.220 0.000 1.119 608 W HN 0.230 nan 8.180 nan 0.000 0.542 609 L N 0.372 121.739 121.223 0.240 0.000 2.275 609 L HA -0.121 4.217 4.340 -0.004 0.000 0.215 609 L C 2.007 178.853 176.870 -0.040 0.000 1.119 609 L CA 1.293 56.182 54.840 0.081 0.000 0.790 609 L CB -0.583 41.570 42.059 0.156 0.000 0.919 609 L HN 0.009 nan 8.230 nan 0.000 0.443 610 E N -0.628 119.538 120.200 -0.056 0.000 2.371 610 E HA -0.040 4.307 4.350 -0.004 0.000 0.194 610 E C 0.826 177.348 176.600 -0.130 0.000 1.012 610 E CA 0.391 56.729 56.400 -0.102 0.000 0.860 610 E CB 0.150 29.802 29.700 -0.079 0.000 0.811 610 E HN 0.475 nan 8.360 nan 0.000 0.502 611 T N -0.914 113.543 114.554 -0.161 0.000 2.898 611 T HA 0.029 4.377 4.350 -0.004 0.000 0.301 611 T C 1.451 176.047 174.700 -0.173 0.000 1.049 611 T CA -0.012 61.981 62.100 -0.178 0.000 1.095 611 T CB 1.633 70.358 68.868 -0.237 0.000 0.976 611 T HN 0.017 nan 8.240 nan 0.000 0.539 612 S N 1.108 116.737 115.700 -0.119 0.000 2.406 612 S HA -0.137 4.330 4.470 -0.004 0.000 0.228 612 S C 1.657 176.215 174.600 -0.069 0.000 1.020 612 S CA 0.595 58.763 58.200 -0.054 0.000 0.965 612 S CB -0.426 62.751 63.200 -0.040 0.000 0.798 612 S HN 0.838 nan 8.310 nan 0.000 0.488 613 E N 1.900 122.008 120.200 -0.153 0.000 2.107 613 E HA 0.028 4.376 4.350 -0.004 0.000 0.191 613 E C 2.248 178.627 176.600 -0.370 0.000 0.982 613 E CA 1.159 57.452 56.400 -0.178 0.000 0.809 613 E CB -1.345 28.279 29.700 -0.126 0.000 0.756 613 E HN 0.605 nan 8.360 nan 0.000 0.459 614 G N 0.897 109.277 108.800 -0.700 0.000 2.402 614 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.216 614 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.216 614 G C 1.387 175.800 174.900 -0.812 0.000 1.162 614 G CA 0.584 44.792 45.100 -1.486 0.000 0.777 614 G HN 0.278 nan 8.290 nan 0.000 0.539 615 F N 2.386 122.033 119.950 -0.505 0.000 2.234 615 F HA 0.194 4.720 4.527 -0.002 0.000 0.299 615 F C 2.634 178.338 175.800 -0.160 0.000 1.087 615 F CA 1.011 58.855 58.000 -0.260 0.000 1.340 615 F CB -0.076 38.806 39.000 -0.196 0.000 1.031 615 F HN 0.211 nan 8.300 nan 0.000 0.500 616 A N 0.137 122.831 122.820 -0.210 0.000 1.930 616 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 616 A C 2.293 179.769 177.584 -0.180 0.000 1.175 616 A CA 1.908 53.827 52.037 -0.197 0.000 0.627 616 A CB -1.533 17.428 19.000 -0.065 0.000 0.815 616 A HN 0.457 nan 8.150 nan 0.000 0.443 617 V N -2.077 117.754 119.914 -0.138 0.000 2.548 617 V HA -0.100 4.017 4.120 -0.004 0.000 0.249 617 V C 2.025 178.126 176.094 0.012 0.000 1.055 617 V CA 1.433 63.724 62.300 -0.014 0.000 1.065 617 V CB -0.707 31.165 31.823 0.083 0.000 0.681 617 V HN 0.393 nan 8.190 nan 0.000 0.462 618 I N 0.893 121.434 120.570 -0.049 0.000 2.315 618 I HA -0.147 4.021 4.170 -0.004 0.000 0.248 618 I C 2.579 178.676 176.117 -0.033 0.000 1.117 618 I CA 2.219 63.543 61.300 0.039 0.000 1.404 618 I CB -1.017 37.025 38.000 0.070 0.000 1.071 618 I HN 0.460 nan 8.210 nan 0.000 0.419 619 K N 1.212 121.423 120.400 -0.316 0.000 2.057 619 K HA -0.216 4.102 4.320 -0.004 0.000 0.206 619 K C 2.092 178.669 176.600 -0.039 0.000 1.050 619 K CA 1.410 57.521 56.287 -0.294 0.000 0.935 619 K CB -0.039 32.106 32.500 -0.590 0.000 0.715 619 K HN 0.219 nan 8.250 nan 0.000 0.439 620 E N -0.172 120.004 120.200 -0.039 0.000 2.077 620 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 620 E C 1.761 178.400 176.600 0.064 0.000 0.989 620 E CA 1.127 57.540 56.400 0.021 0.000 0.800 620 E CB -0.110 29.602 29.700 0.020 0.000 0.746 620 E HN 0.457 nan 8.360 nan 0.000 0.452 621 A N 0.543 123.418 122.820 0.092 0.000 1.873 621 A HA -0.156 4.162 4.320 -0.004 0.000 0.215 621 A C 1.997 179.645 177.584 0.106 0.000 1.186 621 A CA 1.126 53.223 52.037 0.100 0.000 0.616 621 A CB -0.909 18.169 19.000 0.130 0.000 0.823 621 A HN 0.475 nan 8.150 nan 0.000 0.442 622 F N 1.076 121.035 119.950 0.015 0.000 2.126 622 F HA -0.209 4.317 4.527 -0.003 0.000 0.299 622 F C 1.457 177.263 175.800 0.009 0.000 1.096 622 F CA 2.132 60.141 58.000 0.014 0.000 1.255 622 F CB 0.003 39.042 39.000 0.066 0.000 0.997 622 F HN 0.233 nan 8.300 nan 0.000 0.479 623 D N -0.703 119.857 120.400 0.266 0.000 2.317 623 D HA -0.078 4.560 4.640 -0.004 0.000 0.211 623 D C 2.374 178.702 176.300 0.047 0.000 0.966 623 D CA 1.147 55.252 54.000 0.176 0.000 0.876 623 D CB -0.318 40.568 40.800 0.144 0.000 0.927 623 D HN 0.363 nan 8.370 nan 0.000 0.519 624 S N -0.470 115.241 115.700 0.018 0.000 2.489 624 S HA -0.106 4.362 4.470 -0.004 0.000 0.228 624 S C 1.890 176.462 174.600 -0.047 0.000 0.995 624 S CA 1.169 59.362 58.200 -0.012 0.000 0.934 624 S CB -0.605 62.595 63.200 -0.001 0.000 0.771 624 S HN 0.285 nan 8.310 nan 0.000 0.522 625 T N -1.901 112.601 114.554 -0.086 0.000 3.088 625 T HA 0.306 4.654 4.350 -0.004 0.000 0.259 625 T C 0.624 175.264 174.700 -0.101 0.000 1.122 625 T CA 0.421 62.451 62.100 -0.117 0.000 1.095 625 T CB -0.129 68.616 68.868 -0.205 0.000 0.930 625 T HN 0.339 nan 8.240 nan 0.000 0.508 626 S N -1.086 114.563 115.700 -0.085 0.000 2.567 626 S HA 0.446 4.913 4.470 -0.004 0.000 0.270 626 S C 0.302 174.831 174.600 -0.118 0.000 1.152 626 S CA -0.941 57.210 58.200 -0.083 0.000 0.835 626 S CB 1.386 64.563 63.200 -0.040 0.000 1.115 626 S HN 0.219 nan 8.310 nan 0.000 0.459 627 R N 0.948 121.295 120.500 -0.255 0.000 2.083 627 R HA -0.012 4.325 4.340 -0.004 0.000 0.237 627 R C 1.097 177.170 176.300 -0.378 0.000 1.137 627 R CA 2.231 58.060 56.100 -0.451 0.000 0.951 627 R CB -0.331 29.414 30.300 -0.924 0.000 0.851 627 R HN 0.647 nan 8.270 nan 0.000 0.434 628 F N 0.273 120.244 119.950 0.035 0.000 2.765 628 F HA 0.304 4.829 4.527 -0.003 0.000 0.302 628 F C 0.856 176.711 175.800 0.092 0.000 1.111 628 F CA -0.573 57.458 58.000 0.053 0.000 1.359 628 F CB 0.333 39.358 39.000 0.042 0.000 1.097 628 F HN -0.043 nan 8.300 nan 0.000 0.577 629 A N 2.071 125.023 122.820 0.221 0.000 2.544 629 A HA 0.383 4.701 4.320 -0.004 0.000 0.301 629 A C 0.126 177.901 177.584 0.318 0.000 1.368 629 A CA -0.204 52.010 52.037 0.295 0.000 1.045 629 A CB -0.243 18.844 19.000 0.146 0.000 1.129 629 A HN 0.107 nan 8.150 nan 0.000 0.540 630 R N 2.657 123.332 120.500 0.292 0.000 2.435 630 R HA 0.269 4.607 4.340 -0.004 0.000 0.308 630 R C -1.402 174.966 176.300 0.114 0.000 0.975 630 R CA -0.818 55.396 56.100 0.190 0.000 0.867 630 R CB 1.428 31.814 30.300 0.142 0.000 1.171 630 R HN 0.606 nan 8.270 nan 0.000 0.470 631 L N 3.862 125.096 121.223 0.018 0.000 2.385 631 L HA 0.154 4.492 4.340 -0.004 0.000 0.281 631 L C 0.365 177.282 176.870 0.079 0.000 1.106 631 L CA 0.453 55.199 54.840 -0.158 0.000 0.856 631 L CB 0.564 42.406 42.059 -0.363 0.000 1.186 631 L HN 0.473 nan 8.230 nan 0.000 0.453 632 Q N 3.814 123.652 119.800 0.062 0.000 2.247 632 Q HA 0.263 4.600 4.340 -0.004 0.000 0.184 632 Q C -0.225 175.833 176.000 0.097 0.000 1.067 632 Q CA -0.719 55.140 55.803 0.092 0.000 1.115 632 Q CB 0.324 29.079 28.738 0.029 0.000 1.147 632 Q HN 0.508 nan 8.270 nan 0.000 0.599 633 K N 0.973 121.337 120.400 -0.061 0.000 2.472 633 K HA 0.026 4.344 4.320 -0.004 0.000 0.280 633 K C -0.699 175.844 176.600 -0.095 0.000 1.028 633 K CA 0.241 56.401 56.287 -0.211 0.000 1.045 633 K CB -0.149 32.224 32.500 -0.213 0.000 0.902 633 K HN 0.391 nan 8.250 nan 0.000 0.478 634 L N 3.061 124.224 121.223 -0.100 0.000 2.439 634 L HA 0.079 4.416 4.340 -0.004 0.000 0.269 634 L C 0.741 177.590 176.870 -0.036 0.000 1.179 634 L CA -0.091 54.702 54.840 -0.078 0.000 0.828 634 L CB 0.254 42.251 42.059 -0.103 0.000 1.106 634 L HN 0.652 nan 8.230 nan 0.000 0.467 635 H N 2.094 121.130 119.070 -0.057 0.000 2.589 635 H HA 0.384 4.937 4.556 -0.004 0.000 0.335 635 H C -1.121 174.281 175.328 0.124 0.000 1.019 635 H CA -0.468 55.593 56.048 0.021 0.000 1.213 635 H CB 1.638 31.416 29.762 0.027 0.000 1.472 635 H HN 0.706 nan 8.280 nan 0.000 0.508 636 T N 1.781 116.301 114.554 -0.058 0.000 2.887 636 T HA 0.628 4.976 4.350 -0.004 0.000 0.288 636 T C -0.550 174.163 174.700 0.021 0.000 1.021 636 T CA -0.929 61.203 62.100 0.055 0.000 1.000 636 T CB 1.784 70.634 68.868 -0.030 0.000 1.034 636 T HN 0.377 nan 8.240 nan 0.000 0.467 637 S N 1.602 117.312 115.700 0.017 0.000 2.538 637 S HA 0.601 5.069 4.470 -0.004 0.000 0.288 637 S C -0.593 174.017 174.600 0.017 0.000 1.108 637 S CA -0.744 57.459 58.200 0.005 0.000 0.971 637 S CB 0.877 64.079 63.200 0.004 0.000 1.041 637 S HN 0.737 nan 8.310 nan 0.000 0.483 638 I N 2.408 122.991 120.570 0.021 0.000 2.428 638 I HA 0.599 4.766 4.170 -0.004 0.000 0.296 638 I C 0.126 176.283 176.117 0.067 0.000 0.985 638 I CA -0.369 60.946 61.300 0.024 0.000 1.260 638 I CB 1.456 39.449 38.000 -0.012 0.000 1.389 638 I HN 0.722 nan 8.210 nan 0.000 0.484 639 A N 5.070 127.951 122.820 0.101 0.000 2.763 639 A HA 0.683 5.001 4.320 -0.004 0.000 0.325 639 A C 0.339 177.956 177.584 0.055 0.000 1.209 639 A CA 0.140 52.240 52.037 0.105 0.000 0.764 639 A CB 0.180 19.303 19.000 0.205 0.000 1.120 639 A HN 1.078 nan 8.150 nan 0.000 0.463 640 G N 2.660 111.474 108.800 0.023 0.000 2.523 640 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.271 640 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.271 640 G C 1.013 175.902 174.900 -0.018 0.000 1.146 640 G CA 0.647 45.750 45.100 0.005 0.000 0.961 640 G HN 1.568 nan 8.290 nan 0.000 0.549 641 R N 1.461 121.944 120.500 -0.028 0.000 2.310 641 R HA 0.201 4.539 4.340 -0.004 0.000 0.202 641 R C 0.681 176.928 176.300 -0.089 0.000 0.933 641 R CA 0.570 56.639 56.100 -0.052 0.000 1.054 641 R CB -0.428 29.847 30.300 -0.041 0.000 0.985 641 R HN 0.572 nan 8.270 nan 0.000 0.489 642 N N 0.972 119.612 118.700 -0.099 0.000 2.467 642 N HA 0.217 4.955 4.740 -0.004 0.000 0.262 642 N C -1.265 174.089 175.510 -0.260 0.000 1.234 642 N CA -0.382 52.535 53.050 -0.222 0.000 0.952 642 N CB 0.920 39.258 38.487 -0.248 0.000 1.158 642 N HN -0.005 nan 8.380 nan 0.000 0.463 643 L N 2.263 123.229 121.223 -0.429 0.000 2.528 643 L HA 0.334 4.672 4.340 -0.004 0.000 0.267 643 L C -1.953 174.655 176.870 -0.438 0.000 0.961 643 L CA -0.468 54.186 54.840 -0.311 0.000 0.866 643 L CB 0.929 42.878 42.059 -0.184 0.000 1.248 643 L HN 0.447 nan 8.230 nan 0.000 0.404 644 Y N 5.952 126.134 120.300 -0.197 0.000 2.385 644 Y HA 0.591 5.140 4.550 -0.002 0.000 0.341 644 Y C -0.008 175.828 175.900 -0.106 0.000 0.965 644 Y CA -0.466 57.483 58.100 -0.253 0.000 1.180 644 Y CB 1.019 39.022 38.460 -0.762 0.000 1.139 644 Y HN 0.391 nan 8.280 nan 0.000 0.502 645 I N 4.180 124.867 120.570 0.196 0.000 2.336 645 I HA 0.390 4.558 4.170 -0.004 0.000 0.292 645 I C 0.051 176.333 176.117 0.277 0.000 0.991 645 I CA -0.719 60.674 61.300 0.154 0.000 1.227 645 I CB 1.358 39.385 38.000 0.044 0.000 1.366 645 I HN 0.450 nan 8.210 nan 0.000 0.466 646 R N 6.320 126.955 120.500 0.224 0.000 2.233 646 R HA 0.392 4.730 4.340 -0.004 0.000 0.334 646 R C -1.334 174.992 176.300 0.044 0.000 1.037 646 R CA -0.599 55.640 56.100 0.231 0.000 0.920 646 R CB 0.398 30.807 30.300 0.183 0.000 1.137 646 R HN 0.369 nan 8.270 nan 0.000 0.492 647 F N 2.772 122.808 119.950 0.144 0.000 2.444 647 F HA 0.177 4.702 4.527 -0.003 0.000 0.360 647 F C 0.695 176.509 175.800 0.024 0.000 1.106 647 F CA 0.138 58.172 58.000 0.056 0.000 1.170 647 F CB 1.129 40.215 39.000 0.143 0.000 1.113 647 F HN 0.355 nan 8.300 nan 0.000 0.521 648 Q N 2.862 122.704 119.800 0.070 0.000 2.333 648 Q HA 0.630 4.968 4.340 -0.004 0.000 0.267 648 Q C -1.026 174.979 176.000 0.008 0.000 1.012 648 Q CA -0.524 55.313 55.803 0.056 0.000 0.824 648 Q CB 1.868 30.623 28.738 0.027 0.000 1.290 648 Q HN 0.681 nan 8.270 nan 0.000 0.449 649 S N 2.874 118.621 115.700 0.079 0.000 2.537 649 S HA 0.504 4.971 4.470 -0.004 0.000 0.271 649 S C -1.199 173.482 174.600 0.136 0.000 1.148 649 S CA -0.780 57.484 58.200 0.107 0.000 0.868 649 S CB 1.208 64.528 63.200 0.201 0.000 1.115 649 S HN 0.757 nan 8.310 nan 0.000 0.461 650 R N 1.142 121.715 120.500 0.122 0.000 2.774 650 R HA 0.396 4.734 4.340 -0.004 0.000 0.269 650 R C 0.461 176.846 176.300 0.140 0.000 1.068 650 R CA 0.551 56.713 56.100 0.103 0.000 1.180 650 R CB 0.381 30.734 30.300 0.089 0.000 1.077 650 R HN 0.773 nan 8.270 nan 0.000 0.513 651 S N -0.864 114.881 115.700 0.075 0.000 3.041 651 S HA 0.255 4.723 4.470 -0.004 0.000 0.250 651 S C 0.725 175.246 174.600 -0.132 0.000 0.898 651 S CA -0.277 57.965 58.200 0.070 0.000 1.100 651 S CB 0.648 63.885 63.200 0.063 0.000 1.149 651 S HN 1.082 nan 8.310 nan 0.000 0.540 652 G N 3.101 111.721 108.800 -0.299 0.000 2.611 652 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.301 652 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.301 652 G C 0.112 174.785 174.900 -0.378 0.000 1.233 652 G CA 0.818 45.496 45.100 -0.703 0.000 0.993 652 G HN 0.468 nan 8.290 nan 0.000 0.553 653 D N 1.944 122.113 120.400 -0.384 0.000 2.349 653 D HA 0.417 5.055 4.640 -0.004 0.000 0.214 653 D C 1.360 177.571 176.300 -0.149 0.000 1.063 653 D CA 0.810 54.684 54.000 -0.209 0.000 0.847 653 D CB 0.189 40.884 40.800 -0.175 0.000 0.933 653 D HN 0.752 nan 8.370 nan 0.000 0.513 654 A N 1.111 123.844 122.820 -0.145 0.000 2.351 654 A HA 0.182 4.500 4.320 -0.004 0.000 0.257 654 A C 1.391 178.939 177.584 -0.060 0.000 1.087 654 A CA -0.377 51.612 52.037 -0.079 0.000 0.798 654 A CB 0.942 19.917 19.000 -0.040 0.000 1.033 654 A HN 0.001 nan 8.150 nan 0.000 0.488 655 M N 1.647 121.217 119.600 -0.050 0.000 2.108 655 M HA -0.052 4.426 4.480 -0.004 0.000 0.261 655 M C 1.262 177.562 176.300 -0.000 0.000 1.066 655 M CA 2.625 57.904 55.300 -0.035 0.000 1.107 655 M CB -0.720 31.855 32.600 -0.042 0.000 1.356 655 M HN 1.717 nan 8.290 nan 0.000 0.406 656 G N 0.399 109.204 108.800 0.009 0.000 2.141 656 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.195 656 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.195 656 G C 0.615 175.545 174.900 0.049 0.000 1.012 656 G CA 0.607 45.730 45.100 0.038 0.000 0.696 656 G HN 0.481 nan 8.290 nan 0.000 0.508 657 M N 0.263 119.884 119.600 0.035 0.000 2.066 657 M HA -0.081 4.397 4.480 -0.004 0.000 0.259 657 M C 2.415 178.734 176.300 0.031 0.000 1.074 657 M CA 2.207 57.531 55.300 0.039 0.000 1.114 657 M CB -0.550 32.068 32.600 0.030 0.000 1.306 657 M HN 0.363 nan 8.290 nan 0.000 0.411 658 N N 0.203 118.913 118.700 0.017 0.000 2.166 658 N HA -0.197 4.541 4.740 -0.004 0.000 0.186 658 N C 1.830 177.332 175.510 -0.013 0.000 1.019 658 N CA 1.603 54.654 53.050 0.002 0.000 0.856 658 N CB -0.358 38.129 38.487 0.001 0.000 0.993 658 N HN 0.496 nan 8.380 nan 0.000 0.426 659 M N 0.509 120.110 119.600 0.001 0.000 2.099 659 M HA -0.124 4.354 4.480 -0.004 0.000 0.262 659 M C 1.772 178.035 176.300 -0.061 0.000 1.067 659 M CA 1.351 56.642 55.300 -0.015 0.000 1.124 659 M CB -0.038 32.587 32.600 0.041 0.000 1.353 659 M HN -0.039 nan 8.290 nan 0.000 0.410 660 I N 0.079 120.665 120.570 0.025 0.000 2.361 660 I HA -0.232 3.936 4.170 -0.004 0.000 0.251 660 I C 2.362 178.466 176.117 -0.020 0.000 1.133 660 I CA 1.154 62.513 61.300 0.098 0.000 1.413 660 I CB -0.321 37.819 38.000 0.233 0.000 1.073 660 I HN 0.235 nan 8.210 nan 0.000 0.424 661 S N -0.140 115.540 115.700 -0.032 0.000 2.368 661 S HA -0.201 4.267 4.470 -0.004 0.000 0.224 661 S C 2.053 176.572 174.600 -0.135 0.000 1.029 661 S CA 1.165 59.331 58.200 -0.057 0.000 0.988 661 S CB -0.199 62.989 63.200 -0.021 0.000 0.838 661 S HN 0.383 nan 8.310 nan 0.000 0.462 662 K N 0.838 121.143 120.400 -0.159 0.000 2.097 662 K HA -0.051 4.267 4.320 -0.004 0.000 0.205 662 K C 2.170 178.584 176.600 -0.310 0.000 1.050 662 K CA 1.135 57.311 56.287 -0.186 0.000 0.938 662 K CB -0.447 31.964 32.500 -0.148 0.000 0.718 662 K HN 0.378 nan 8.250 nan 0.000 0.442 663 G N -0.341 108.132 108.800 -0.544 0.000 2.422 663 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.218 663 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.218 663 G C 1.334 175.797 174.900 -0.728 0.000 1.140 663 G CA 1.127 45.603 45.100 -1.039 0.000 0.775 663 G HN 0.295 nan 8.290 nan 0.000 0.545 664 T N 0.788 115.057 114.554 -0.474 0.000 2.812 664 T HA -0.023 4.325 4.350 -0.004 0.000 0.264 664 T C 2.165 176.660 174.700 -0.343 0.000 1.042 664 T CA 1.270 63.065 62.100 -0.508 0.000 1.140 664 T CB -0.097 68.545 68.868 -0.376 0.000 0.870 664 T HN 0.425 nan 8.240 nan 0.000 0.445 665 E N 0.832 120.904 120.200 -0.213 0.000 2.077 665 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 665 E C 2.234 178.780 176.600 -0.091 0.000 0.989 665 E CA 0.969 57.295 56.400 -0.122 0.000 0.800 665 E CB -0.073 29.570 29.700 -0.097 0.000 0.746 665 E HN 0.254 nan 8.360 nan 0.000 0.452 666 K N 0.817 121.148 120.400 -0.115 0.000 2.097 666 K HA -0.056 4.261 4.320 -0.004 0.000 0.205 666 K C 1.882 178.491 176.600 0.015 0.000 1.050 666 K CA 1.085 57.337 56.287 -0.058 0.000 0.938 666 K CB -0.086 32.360 32.500 -0.090 0.000 0.718 666 K HN 0.084 nan 8.250 nan 0.000 0.442 667 A N 0.320 123.153 122.820 0.022 0.000 1.930 667 A HA -0.056 4.262 4.320 -0.004 0.000 0.217 667 A C 2.017 179.720 177.584 0.198 0.000 1.175 667 A CA 1.137 53.274 52.037 0.168 0.000 0.627 667 A CB -0.498 18.680 19.000 0.296 0.000 0.815 667 A HN 0.286 nan 8.150 nan 0.000 0.443 668 L N -0.894 120.395 121.223 0.109 0.000 2.217 668 L HA -0.084 4.254 4.340 -0.004 0.000 0.211 668 L C 2.834 179.800 176.870 0.160 0.000 1.107 668 L CA 1.170 56.105 54.840 0.158 0.000 0.783 668 L CB -0.268 41.847 42.059 0.093 0.000 0.919 668 L HN 0.485 nan 8.230 nan 0.000 0.442 669 S N 0.175 115.936 115.700 0.103 0.000 2.368 669 S HA -0.215 4.253 4.470 -0.004 0.000 0.224 669 S C 2.069 176.772 174.600 0.171 0.000 1.029 669 S CA 1.532 59.787 58.200 0.092 0.000 0.988 669 S CB 0.008 63.224 63.200 0.028 0.000 0.838 669 S HN 0.198 nan 8.310 nan 0.000 0.462 670 K N 1.101 121.614 120.400 0.188 0.000 2.057 670 K HA 0.042 4.360 4.320 -0.004 0.000 0.207 670 K C 1.915 178.721 176.600 0.343 0.000 1.049 670 K CA 1.203 57.644 56.287 0.257 0.000 0.931 670 K CB -0.908 31.744 32.500 0.253 0.000 0.714 670 K HN 0.377 nan 8.250 nan 0.000 0.440 671 L N 0.673 122.077 121.223 0.303 0.000 2.131 671 L HA -0.133 4.205 4.340 -0.004 0.000 0.210 671 L C 2.256 179.290 176.870 0.274 0.000 1.092 671 L CA 1.858 56.863 54.840 0.275 0.000 0.759 671 L CB -0.712 41.509 42.059 0.271 0.000 0.903 671 L HN 0.464 nan 8.230 nan 0.000 0.435 672 H N -0.291 118.874 119.070 0.158 0.000 2.457 672 H HA -0.100 4.454 4.556 -0.004 0.000 0.294 672 H C 1.780 177.147 175.328 0.066 0.000 1.064 672 H CA 1.646 57.760 56.048 0.110 0.000 1.330 672 H CB 0.424 30.229 29.762 0.071 0.000 1.395 672 H HN 0.539 nan 8.280 nan 0.000 0.541 673 E N -0.475 119.830 120.200 0.175 0.000 2.150 673 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 673 E C 1.510 177.983 176.600 -0.211 0.000 0.985 673 E CA 0.910 57.309 56.400 -0.001 0.000 0.814 673 E CB -0.003 29.688 29.700 -0.016 0.000 0.752 673 E HN 0.532 nan 8.360 nan 0.000 0.466 674 Y N -1.193 118.957 120.300 -0.249 0.000 2.475 674 Y HA 0.086 4.634 4.550 -0.003 0.000 0.289 674 Y C 0.310 175.661 175.900 -0.915 0.000 1.121 674 Y CA 0.437 58.179 58.100 -0.596 0.000 1.257 674 Y CB 0.513 38.456 38.460 -0.862 0.000 1.026 674 Y HN -0.107 nan 8.280 nan 0.000 0.555 675 F N 0.508 120.348 119.950 -0.182 0.000 2.931 675 F HA 0.321 4.846 4.527 -0.003 0.000 0.375 675 F C -1.994 173.604 175.800 -0.336 0.000 1.243 675 F CA -2.136 55.728 58.000 -0.227 0.000 1.206 675 F CB 1.303 40.174 39.000 -0.215 0.000 1.643 675 F HN -0.189 nan 8.300 nan 0.000 0.593 676 P HA -0.142 nan 4.420 nan 0.000 0.222 676 P C 0.763 177.874 177.300 -0.315 0.000 1.147 676 P CA 1.397 64.245 63.100 -0.419 0.000 0.790 676 P CB 0.370 31.947 31.700 -0.204 0.000 0.780 677 E N -1.091 119.030 120.200 -0.131 0.000 2.489 677 E HA 0.076 4.424 4.350 -0.004 0.000 0.193 677 E C 0.987 177.563 176.600 -0.040 0.000 1.057 677 E CA -0.310 56.055 56.400 -0.057 0.000 0.866 677 E CB -0.154 29.535 29.700 -0.018 0.000 0.916 677 E HN 0.264 nan 8.360 nan 0.000 0.500 678 M N 2.291 121.855 119.600 -0.061 0.000 2.246 678 M HA -0.034 4.444 4.480 -0.004 0.000 0.350 678 M C -0.218 176.121 176.300 0.065 0.000 1.406 678 M CA 0.383 55.673 55.300 -0.016 0.000 1.089 678 M CB 0.504 33.100 32.600 -0.006 0.000 1.782 678 M HN -0.131 nan 8.290 nan 0.000 0.457 679 Q N 5.835 125.664 119.800 0.049 0.000 2.307 679 Q HA 0.413 4.751 4.340 -0.004 0.000 0.262 679 Q C -1.479 174.551 176.000 0.051 0.000 0.961 679 Q CA -0.635 55.209 55.803 0.069 0.000 0.882 679 Q CB 1.093 29.851 28.738 0.034 0.000 1.264 679 Q HN 0.840 nan 8.270 nan 0.000 0.446 680 I N 5.470 126.080 120.570 0.066 0.000 2.406 680 I HA -0.050 4.118 4.170 -0.004 0.000 0.293 680 I C 0.882 177.013 176.117 0.023 0.000 1.101 680 I CA -0.259 61.067 61.300 0.043 0.000 1.334 680 I CB 0.670 38.696 38.000 0.044 0.000 1.421 680 I HN 0.769 nan 8.210 nan 0.000 0.513 681 L N 7.315 128.543 121.223 0.008 0.000 2.072 681 L HA 0.269 4.607 4.340 -0.004 0.000 0.205 681 L C 0.827 177.710 176.870 0.022 0.000 1.079 681 L CA 1.236 56.081 54.840 0.007 0.000 0.752 681 L CB -0.084 41.968 42.059 -0.012 0.000 0.906 681 L HN 0.698 nan 8.230 nan 0.000 0.436 682 A N -2.379 120.461 122.820 0.033 0.000 2.532 682 A HA 0.407 4.725 4.320 -0.004 0.000 0.296 682 A C 0.226 177.849 177.584 0.064 0.000 1.058 682 A CA 0.087 52.154 52.037 0.049 0.000 0.729 682 A CB 0.509 19.547 19.000 0.064 0.000 1.285 682 A HN -0.132 nan 8.150 nan 0.000 0.396 683 V N 1.505 121.452 119.914 0.055 0.000 2.913 683 V HA 0.046 4.164 4.120 -0.004 0.000 0.260 683 V C 0.944 177.095 176.094 0.095 0.000 1.098 683 V CA 2.552 64.887 62.300 0.059 0.000 1.121 683 V CB 0.100 31.939 31.823 0.027 0.000 0.714 683 V HN 1.145 nan 8.190 nan 0.000 0.487 684 S N -0.584 115.178 115.700 0.104 0.000 2.659 684 S HA 0.628 5.096 4.470 -0.004 0.000 0.312 684 S C 0.372 175.068 174.600 0.160 0.000 1.114 684 S CA -0.006 58.277 58.200 0.139 0.000 1.063 684 S CB 1.343 64.610 63.200 0.112 0.000 0.996 684 S HN 0.418 nan 8.310 nan 0.000 0.478 685 G N 3.135 112.075 108.800 0.233 0.000 3.959 685 G HA2 0.228 4.186 3.960 -0.004 0.000 0.298 685 G HA3 0.228 4.186 3.960 -0.004 0.000 0.298 685 G C 0.348 175.422 174.900 0.290 0.000 1.211 685 G CA -0.648 44.631 45.100 0.298 0.000 1.001 685 G HN 0.824 nan 8.290 nan 0.000 0.561 686 N N -1.297 117.526 118.700 0.204 0.000 2.713 686 N HA -0.248 4.490 4.740 -0.004 0.000 0.251 686 N C 0.386 176.003 175.510 0.179 0.000 1.117 686 N CA 0.887 54.027 53.050 0.150 0.000 0.770 686 N CB -1.433 37.113 38.487 0.098 0.000 1.137 686 N HN 0.549 nan 8.380 nan 0.000 0.566 687 Y N -0.331 120.017 120.300 0.079 0.000 2.457 687 Y HA 0.214 4.762 4.550 -0.004 0.000 0.263 687 Y C 1.734 177.676 175.900 0.070 0.000 1.164 687 Y CA -0.062 58.069 58.100 0.052 0.000 1.274 687 Y CB -0.012 38.526 38.460 0.130 0.000 1.097 687 Y HN 0.370 nan 8.280 nan 0.000 0.523 688 C N -1.024 118.325 119.300 0.082 0.000 2.442 688 C HA -0.043 4.415 4.460 -0.004 0.000 0.279 688 C C 1.212 176.168 174.990 -0.056 0.000 1.237 688 C CA 0.905 59.945 59.018 0.036 0.000 1.722 688 C CB -1.254 26.539 27.740 0.088 0.000 2.056 688 C HN 0.313 nan 8.230 nan 0.000 0.469 689 T N 0.995 115.521 114.554 -0.046 0.000 2.824 689 T HA 0.377 4.725 4.350 -0.004 0.000 0.280 689 T C -1.010 173.705 174.700 0.025 0.000 0.995 689 T CA 0.136 62.237 62.100 0.002 0.000 1.009 689 T CB 1.289 70.150 68.868 -0.012 0.000 0.955 689 T HN 0.300 nan 8.240 nan 0.000 0.452 690 D N 2.290 122.717 120.400 0.045 0.000 2.329 690 D HA 0.293 4.931 4.640 -0.004 0.000 0.232 690 D C 0.088 176.413 176.300 0.042 0.000 1.088 690 D CA -0.400 53.629 54.000 0.048 0.000 0.835 690 D CB 0.366 41.201 40.800 0.058 0.000 1.078 690 D HN 0.495 nan 8.370 nan 0.000 0.495 691 K N 0.977 121.401 120.400 0.039 0.000 3.209 691 K HA -0.239 4.079 4.320 -0.004 0.000 0.289 691 K C -0.566 176.047 176.600 0.022 0.000 1.191 691 K CA 0.748 57.054 56.287 0.033 0.000 0.851 691 K CB -0.963 31.559 32.500 0.037 0.000 1.242 691 K HN 0.320 nan 8.250 nan 0.000 0.480 692 K N 0.184 120.595 120.400 0.018 0.000 2.422 692 K HA 0.359 4.677 4.320 -0.004 0.000 0.251 692 K C -2.699 173.900 176.600 -0.001 0.000 0.933 692 K CA -2.074 54.218 56.287 0.008 0.000 0.798 692 K CB 1.481 33.989 32.500 0.013 0.000 1.238 692 K HN -0.227 nan 8.250 nan 0.000 0.428 693 P HA 0.224 nan 4.420 nan 0.000 0.267 693 P C -1.353 175.935 177.300 -0.020 0.000 1.205 693 P CA -0.288 62.796 63.100 -0.027 0.000 0.765 693 P CB 0.939 32.610 31.700 -0.048 0.000 0.828 694 A N 2.424 125.236 122.820 -0.012 0.000 2.532 694 A HA 0.548 4.866 4.320 -0.004 0.000 0.296 694 A C 0.832 178.429 177.584 0.022 0.000 1.058 694 A CA -0.101 51.933 52.037 -0.006 0.000 0.729 694 A CB 0.985 19.977 19.000 -0.015 0.000 1.285 694 A HN 0.379 nan 8.150 nan 0.000 0.396 695 A N 1.767 124.604 122.820 0.029 0.000 1.972 695 A HA -0.046 4.272 4.320 -0.004 0.000 0.219 695 A C 1.789 179.431 177.584 0.097 0.000 1.169 695 A CA 1.825 53.920 52.037 0.096 0.000 0.635 695 A CB -0.600 18.449 19.000 0.081 0.000 0.810 695 A HN 1.368 nan 8.150 nan 0.000 0.446 696 I N -0.121 120.441 120.570 -0.014 0.000 2.264 696 I HA -0.284 3.884 4.170 -0.004 0.000 0.248 696 I C 1.892 177.958 176.117 -0.085 0.000 1.111 696 I CA 1.617 62.846 61.300 -0.119 0.000 1.382 696 I CB -0.168 37.652 38.000 -0.300 0.000 1.060 696 I HN 0.281 nan 8.210 nan 0.000 0.418 697 N N 0.403 119.091 118.700 -0.019 0.000 2.142 697 N HA -0.255 4.483 4.740 -0.004 0.000 0.186 697 N C 1.495 177.057 175.510 0.086 0.000 1.023 697 N CA 1.505 54.566 53.050 0.017 0.000 0.852 697 N CB -0.637 37.876 38.487 0.044 0.000 0.998 697 N HN 0.635 nan 8.380 nan 0.000 0.424 698 W N 1.162 122.433 121.300 -0.048 0.000 2.425 698 W HA 0.008 4.654 4.660 -0.023 0.000 0.277 698 W C 1.235 177.738 176.519 -0.026 0.000 1.231 698 W CA 0.614 57.947 57.345 -0.021 0.000 1.248 698 W CB 0.026 29.488 29.460 0.004 0.000 1.117 698 W HN -0.001 nan 8.180 nan 0.000 0.568 699 I N -0.036 120.505 120.570 -0.049 0.000 2.810 699 I HA -0.104 4.064 4.170 -0.004 0.000 0.262 699 I C 2.242 178.265 176.117 -0.157 0.000 1.131 699 I CA 0.714 61.930 61.300 -0.140 0.000 1.453 699 I CB -0.227 37.762 38.000 -0.018 0.000 1.161 699 I HN -0.286 nan 8.210 nan 0.000 0.444 700 E N 0.868 120.985 120.200 -0.139 0.000 2.364 700 E HA 0.208 4.556 4.350 -0.004 0.000 0.196 700 E C 0.828 177.357 176.600 -0.118 0.000 0.990 700 E CA 0.633 56.948 56.400 -0.142 0.000 0.886 700 E CB 0.468 30.049 29.700 -0.199 0.000 0.866 700 E HN 0.376 nan 8.360 nan 0.000 0.493 701 G N 1.589 110.325 108.800 -0.108 0.000 2.712 701 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.686 701 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.686 701 G C -0.563 174.308 174.900 -0.049 0.000 1.321 701 G CA -0.163 44.891 45.100 -0.076 0.000 0.813 701 G HN 0.167 nan 8.290 nan 0.000 0.599 702 R N 0.745 121.234 120.500 -0.019 0.000 2.548 702 R HA 0.603 4.941 4.340 -0.004 0.000 0.280 702 R C 1.006 177.315 176.300 0.016 0.000 1.061 702 R CA 0.814 56.914 56.100 -0.000 0.000 0.915 702 R CB 1.248 31.553 30.300 0.008 0.000 1.210 702 R HN 2.764 nan 8.270 nan 0.000 0.442 703 G N 3.438 112.249 108.800 0.020 0.000 2.556 703 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.283 703 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.283 703 G C -1.141 173.764 174.900 0.008 0.000 1.177 703 G CA -0.083 45.029 45.100 0.020 0.000 0.978 703 G HN 0.480 nan 8.290 nan 0.000 0.554 704 K N 1.273 121.678 120.400 0.008 0.000 2.248 704 K HA 0.583 4.901 4.320 -0.004 0.000 0.281 704 K C -0.361 176.234 176.600 -0.008 0.000 1.054 704 K CA -0.259 56.026 56.287 -0.003 0.000 0.903 704 K CB 1.521 34.018 32.500 -0.006 0.000 1.077 704 K HN 0.413 nan 8.250 nan 0.000 0.474 705 S N 1.737 117.423 115.700 -0.024 0.000 2.475 705 S HA 0.451 4.919 4.470 -0.004 0.000 0.281 705 S C -0.108 174.471 174.600 -0.035 0.000 1.198 705 S CA -0.745 57.431 58.200 -0.040 0.000 1.063 705 S CB 0.855 64.017 63.200 -0.064 0.000 0.972 705 S HN 0.296 nan 8.310 nan 0.000 0.486 706 V N 3.405 123.299 119.914 -0.033 0.000 2.841 706 V HA 0.630 4.748 4.120 -0.004 0.000 0.310 706 V C -0.521 175.558 176.094 -0.026 0.000 1.090 706 V CA -0.779 61.506 62.300 -0.025 0.000 0.930 706 V CB 2.039 33.850 31.823 -0.019 0.000 1.014 706 V HN 0.588 nan 8.190 nan 0.000 0.425 707 V N 3.399 123.301 119.914 -0.019 0.000 2.680 707 V HA 0.811 4.929 4.120 -0.004 0.000 0.309 707 V C -0.866 175.224 176.094 -0.007 0.000 1.052 707 V CA -0.188 62.104 62.300 -0.012 0.000 0.908 707 V CB 1.849 33.669 31.823 -0.005 0.000 1.001 707 V HN 1.149 nan 8.190 nan 0.000 0.431 708 C N 5.688 124.981 119.300 -0.012 0.000 2.898 708 C HA 0.932 5.390 4.460 -0.004 0.000 0.304 708 C C -0.973 173.991 174.990 -0.043 0.000 1.237 708 C CA -0.034 58.973 59.018 -0.018 0.000 1.529 708 C CB 1.478 29.203 27.740 -0.025 0.000 2.021 708 C HN 1.123 nan 8.230 nan 0.000 0.474 709 E N 2.891 123.063 120.200 -0.048 0.000 2.407 709 E HA 0.788 5.136 4.350 -0.004 0.000 0.279 709 E C -1.444 175.098 176.600 -0.095 0.000 1.012 709 E CA -0.757 55.567 56.400 -0.126 0.000 0.800 709 E CB 1.797 31.479 29.700 -0.031 0.000 1.276 709 E HN 1.246 nan 8.360 nan 0.000 0.452 710 A N 0.940 123.652 122.820 -0.179 0.000 2.594 710 A HA 0.534 4.852 4.320 -0.004 0.000 0.296 710 A C -1.619 175.928 177.584 -0.062 0.000 1.061 710 A CA -0.697 51.297 52.037 -0.071 0.000 0.689 710 A CB 1.861 20.829 19.000 -0.054 0.000 1.280 710 A HN 0.364 nan 8.150 nan 0.000 0.406 711 V N 3.317 123.254 119.914 0.038 0.000 2.357 711 V HA 0.396 4.514 4.120 -0.004 0.000 0.284 711 V C -0.514 175.602 176.094 0.038 0.000 1.018 711 V CA -0.514 61.830 62.300 0.073 0.000 0.841 711 V CB 1.195 33.093 31.823 0.124 0.000 0.991 711 V HN 0.642 nan 8.190 nan 0.000 0.437 712 I N 6.897 127.483 120.570 0.027 0.000 2.304 712 I HA 0.389 4.557 4.170 -0.004 0.000 0.291 712 I C -2.285 173.848 176.117 0.027 0.000 1.018 712 I CA -2.991 58.321 61.300 0.020 0.000 1.260 712 I CB 1.039 39.045 38.000 0.010 0.000 1.390 712 I HN 0.334 nan 8.210 nan 0.000 0.475 713 P HA 0.045 nan 4.420 nan 0.000 0.267 713 P C 0.709 178.020 177.300 0.019 0.000 1.200 713 P CA 0.064 63.178 63.100 0.023 0.000 0.772 713 P CB 0.807 32.518 31.700 0.018 0.000 0.855 714 A N 3.870 126.702 122.820 0.019 0.000 1.948 714 A HA -0.264 4.054 4.320 -0.004 0.000 0.220 714 A C 2.095 179.687 177.584 0.013 0.000 1.177 714 A CA 2.079 54.126 52.037 0.016 0.000 0.636 714 A CB -1.132 17.877 19.000 0.015 0.000 0.815 714 A HN 0.605 nan 8.150 nan 0.000 0.449 715 K N -0.402 120.005 120.400 0.012 0.000 2.057 715 K HA -0.098 4.220 4.320 -0.004 0.000 0.207 715 K C 1.671 178.277 176.600 0.009 0.000 1.049 715 K CA 1.693 57.985 56.287 0.010 0.000 0.931 715 K CB -0.260 32.245 32.500 0.009 0.000 0.714 715 K HN 0.221 nan 8.250 nan 0.000 0.440 716 V N 0.644 120.564 119.914 0.011 0.000 2.515 716 V HA -0.179 3.939 4.120 -0.004 0.000 0.250 716 V C 2.211 178.310 176.094 0.009 0.000 1.058 716 V CA 1.287 63.593 62.300 0.010 0.000 1.064 716 V CB 0.064 31.894 31.823 0.011 0.000 0.675 716 V HN 0.177 nan 8.190 nan 0.000 0.461 717 V N 0.300 120.220 119.914 0.010 0.000 2.427 717 V HA -0.232 3.886 4.120 -0.004 0.000 0.248 717 V C 2.520 178.619 176.094 0.008 0.000 1.051 717 V CA 2.317 64.623 62.300 0.010 0.000 1.048 717 V CB -0.788 31.042 31.823 0.012 0.000 0.666 717 V HN 0.535 nan 8.190 nan 0.000 0.456 718 R N 0.079 120.584 120.500 0.008 0.000 2.090 718 R HA -0.122 4.216 4.340 -0.004 0.000 0.228 718 R C 2.127 178.430 176.300 0.005 0.000 1.110 718 R CA 1.722 57.826 56.100 0.006 0.000 0.973 718 R CB -0.007 30.297 30.300 0.007 0.000 0.869 718 R HN 0.605 nan 8.270 nan 0.000 0.440 719 E N -0.740 119.463 120.200 0.006 0.000 2.201 719 E HA -0.015 4.333 4.350 -0.004 0.000 0.193 719 E C 1.858 178.460 176.600 0.005 0.000 0.957 719 E CA 0.638 57.041 56.400 0.005 0.000 0.858 719 E CB 0.557 30.260 29.700 0.005 0.000 0.816 719 E HN 0.124 nan 8.360 nan 0.000 0.475 720 V N 1.091 121.008 119.914 0.006 0.000 2.575 720 V HA -0.054 4.064 4.120 -0.004 0.000 0.242 720 V C 1.918 178.015 176.094 0.005 0.000 1.045 720 V CA 1.037 63.340 62.300 0.006 0.000 1.065 720 V CB 0.006 31.834 31.823 0.007 0.000 0.717 720 V HN 0.190 nan 8.190 nan 0.000 0.467 721 L N -0.520 120.706 121.223 0.005 0.000 2.616 721 L HA 0.244 4.582 4.340 -0.004 0.000 0.229 721 L C 0.717 177.589 176.870 0.003 0.000 1.110 721 L CA -0.034 54.809 54.840 0.005 0.000 0.884 721 L CB 0.099 42.161 42.059 0.006 0.000 1.115 721 L HN 0.197 nan 8.230 nan 0.000 0.481 722 K N 0.326 120.728 120.400 0.003 0.000 3.129 722 K HA -0.179 4.139 4.320 -0.004 0.000 0.273 722 K C 0.177 176.778 176.600 0.002 0.000 1.123 722 K CA 1.032 57.320 56.287 0.002 0.000 0.800 722 K CB -2.368 30.132 32.500 -0.000 0.000 1.238 722 K HN 0.453 nan 8.250 nan 0.000 0.492 723 T N -1.518 113.038 114.554 0.003 0.000 2.598 723 T HA 0.603 4.951 4.350 -0.004 0.000 0.289 723 T C -1.014 173.690 174.700 0.006 0.000 1.056 723 T CA 0.331 62.434 62.100 0.004 0.000 1.088 723 T CB 1.675 70.545 68.868 0.003 0.000 1.519 723 T HN 0.251 nan 8.240 nan 0.000 0.488 724 T N -1.280 113.278 114.554 0.008 0.000 2.926 724 T HA 0.492 4.840 4.350 -0.004 0.000 0.289 724 T C 1.025 175.732 174.700 0.013 0.000 1.054 724 T CA -0.303 61.803 62.100 0.010 0.000 1.015 724 T CB 1.032 69.905 68.868 0.009 0.000 1.167 724 T HN 0.444 nan 8.240 nan 0.000 0.526 725 T N 0.256 114.819 114.554 0.016 0.000 2.777 725 T HA -0.077 4.271 4.350 -0.004 0.000 0.266 725 T C 1.694 176.407 174.700 0.022 0.000 1.040 725 T CA 1.664 63.777 62.100 0.022 0.000 1.141 725 T CB -0.412 68.472 68.868 0.027 0.000 0.868 725 T HN 0.825 nan 8.240 nan 0.000 0.444 726 E N 0.790 121.001 120.200 0.018 0.000 2.070 726 E HA -0.192 4.156 4.350 -0.004 0.000 0.197 726 E C 2.316 178.925 176.600 0.015 0.000 1.004 726 E CA 1.241 57.651 56.400 0.017 0.000 0.805 726 E CB -0.184 29.524 29.700 0.013 0.000 0.744 726 E HN 0.485 nan 8.360 nan 0.000 0.451 727 A N 0.640 123.468 122.820 0.013 0.000 1.929 727 A HA -0.123 4.195 4.320 -0.004 0.000 0.216 727 A C 2.179 179.770 177.584 0.012 0.000 1.176 727 A CA 1.199 53.242 52.037 0.010 0.000 0.628 727 A CB -0.307 18.697 19.000 0.007 0.000 0.816 727 A HN 0.258 nan 8.150 nan 0.000 0.444 728 M N -0.584 119.025 119.600 0.014 0.000 2.086 728 M HA -0.087 4.391 4.480 -0.004 0.000 0.261 728 M C 2.197 178.509 176.300 0.020 0.000 1.067 728 M CA 1.472 56.781 55.300 0.015 0.000 1.116 728 M CB -0.905 31.704 32.600 0.015 0.000 1.348 728 M HN 0.403 nan 8.290 nan 0.000 0.407 729 I N 0.054 120.638 120.570 0.024 0.000 2.226 729 I HA -0.293 3.874 4.170 -0.004 0.000 0.245 729 I C 2.515 178.647 176.117 0.025 0.000 1.100 729 I CA 1.360 62.677 61.300 0.029 0.000 1.374 729 I CB -0.456 37.564 38.000 0.033 0.000 1.057 729 I HN 0.393 nan 8.210 nan 0.000 0.413 730 E N 0.720 120.932 120.200 0.020 0.000 2.085 730 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 730 E C 2.275 178.886 176.600 0.017 0.000 0.994 730 E CA 1.560 57.970 56.400 0.017 0.000 0.801 730 E CB 0.149 29.857 29.700 0.013 0.000 0.743 730 E HN 0.285 nan 8.360 nan 0.000 0.453 731 V N 1.092 121.015 119.914 0.016 0.000 2.453 731 V HA -0.196 3.922 4.120 -0.004 0.000 0.247 731 V C 2.136 178.243 176.094 0.022 0.000 1.048 731 V CA 1.855 64.163 62.300 0.015 0.000 1.049 731 V CB -0.679 31.150 31.823 0.010 0.000 0.672 731 V HN 0.327 nan 8.190 nan 0.000 0.457 732 N N 0.340 119.056 118.700 0.027 0.000 2.142 732 N HA -0.109 4.629 4.740 -0.004 0.000 0.186 732 N C 1.675 177.210 175.510 0.042 0.000 1.023 732 N CA 1.476 54.548 53.050 0.036 0.000 0.852 732 N CB -0.192 38.317 38.487 0.037 0.000 0.998 732 N HN 0.436 nan 8.380 nan 0.000 0.424 733 I N 0.418 121.009 120.570 0.036 0.000 2.127 733 I HA -0.258 3.910 4.170 -0.004 0.000 0.241 733 I C 1.341 177.480 176.117 0.036 0.000 1.075 733 I CA 1.084 62.405 61.300 0.035 0.000 1.334 733 I CB -0.250 37.766 38.000 0.027 0.000 1.040 733 I HN 0.284 nan 8.210 nan 0.000 0.405 734 N N 0.060 118.777 118.700 0.029 0.000 2.353 734 N HA -0.059 4.679 4.740 -0.004 0.000 0.185 734 N C 1.490 177.016 175.510 0.026 0.000 1.098 734 N CA 0.457 53.522 53.050 0.025 0.000 0.872 734 N CB 0.516 39.013 38.487 0.017 0.000 0.970 734 N HN 0.452 nan 8.380 nan 0.000 0.467 735 K N 0.835 121.254 120.400 0.030 0.000 2.274 735 K HA 0.146 4.464 4.320 -0.004 0.000 0.219 735 K C 0.989 177.615 176.600 0.044 0.000 1.058 735 K CA 0.139 56.442 56.287 0.026 0.000 0.920 735 K CB 0.246 32.757 32.500 0.019 0.000 1.124 735 K HN -0.149 nan 8.250 nan 0.000 0.464 736 N N 0.922 119.659 118.700 0.063 0.000 2.494 736 N HA 0.005 4.743 4.740 -0.004 0.000 0.182 736 N C 1.531 177.160 175.510 0.197 0.000 1.076 736 N CA 0.681 53.792 53.050 0.102 0.000 0.908 736 N CB 0.263 38.810 38.487 0.100 0.000 0.967 736 N HN 0.246 nan 8.380 nan 0.000 0.449 737 L N -0.963 120.349 121.223 0.149 0.000 2.630 737 L HA 0.149 4.487 4.340 -0.004 0.000 0.180 737 L C 2.015 178.972 176.870 0.146 0.000 1.221 737 L CA 0.197 55.133 54.840 0.161 0.000 0.853 737 L CB -0.680 41.414 42.059 0.059 0.000 1.172 737 L HN -0.197 nan 8.230 nan 0.000 0.508 738 V N 0.808 120.769 119.914 0.080 0.000 2.295 738 V HA -0.191 3.927 4.120 -0.004 0.000 0.246 738 V C 2.596 178.722 176.094 0.053 0.000 1.049 738 V CA 2.174 64.509 62.300 0.058 0.000 1.024 738 V CB -1.468 30.376 31.823 0.035 0.000 0.648 738 V HN 0.619 nan 8.190 nan 0.000 0.447 739 G N -0.443 108.383 108.800 0.042 0.000 2.446 739 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.217 739 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.217 739 G C 1.841 176.741 174.900 0.001 0.000 1.168 739 G CA 1.233 46.344 45.100 0.017 0.000 0.771 739 G HN 0.511 nan 8.290 nan 0.000 0.551 740 S N 0.926 116.629 115.700 0.006 0.000 2.399 740 S HA 0.044 4.512 4.470 -0.004 0.000 0.231 740 S C 2.724 177.297 174.600 -0.046 0.000 1.022 740 S CA 1.085 59.230 58.200 -0.091 0.000 0.983 740 S CB -0.267 62.797 63.200 -0.226 0.000 0.803 740 S HN 0.602 nan 8.310 nan 0.000 0.480 741 A N 1.732 124.609 122.820 0.095 0.000 1.873 741 A HA -0.057 4.261 4.320 -0.004 0.000 0.215 741 A C 2.043 179.646 177.584 0.032 0.000 1.186 741 A CA 1.350 53.451 52.037 0.106 0.000 0.616 741 A CB -0.489 18.584 19.000 0.121 0.000 0.823 741 A HN 0.356 nan 8.150 nan 0.000 0.442 742 M N -0.247 119.364 119.600 0.017 0.000 2.213 742 M HA -0.005 4.473 4.480 -0.004 0.000 0.263 742 M C 2.191 178.482 176.300 -0.016 0.000 1.062 742 M CA 1.172 56.473 55.300 0.001 0.000 1.105 742 M CB -1.494 31.106 32.600 0.001 0.000 1.385 742 M HN 0.464 nan 8.290 nan 0.000 0.417 743 A N -0.781 122.018 122.820 -0.034 0.000 2.238 743 A HA 0.439 4.757 4.320 -0.004 0.000 0.208 743 A C 1.446 178.990 177.584 -0.067 0.000 1.177 743 A CA 0.731 52.736 52.037 -0.053 0.000 0.804 743 A CB -0.758 18.200 19.000 -0.070 0.000 0.823 743 A HN 0.633 nan 8.150 nan 0.000 0.482 744 G N -0.199 108.564 108.800 -0.062 0.000 2.341 744 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.278 744 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.278 744 G C 0.114 174.942 174.900 -0.119 0.000 1.111 744 G CA 0.464 45.526 45.100 -0.064 0.000 0.982 744 G HN 0.936 nan 8.290 nan 0.000 0.502 745 S N -0.351 115.233 115.700 -0.193 0.000 2.537 745 S HA 0.705 5.173 4.470 -0.004 0.000 0.275 745 S C 0.601 174.977 174.600 -0.373 0.000 1.272 745 S CA -0.790 57.196 58.200 -0.356 0.000 1.050 745 S CB 0.314 63.153 63.200 -0.602 0.000 0.961 745 S HN 0.388 nan 8.310 nan 0.000 0.496 746 I N 4.509 124.856 120.570 -0.371 0.000 2.359 746 I HA 0.362 4.529 4.170 -0.004 0.000 0.284 746 I C 1.306 177.019 176.117 -0.674 0.000 1.018 746 I CA 0.146 61.202 61.300 -0.407 0.000 1.173 746 I CB 0.206 38.070 38.000 -0.227 0.000 1.326 746 I HN 1.019 nan 8.210 nan 0.000 0.462 747 G N 4.894 113.009 108.800 -1.141 0.000 2.176 747 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.253 747 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.253 747 G C 0.793 175.195 174.900 -0.831 0.000 0.979 747 G CA 0.028 44.216 45.100 -1.520 0.000 0.641 747 G HN 0.899 nan 8.290 nan 0.000 0.530 748 G N -0.137 108.160 108.800 -0.839 0.000 4.420 748 G HA2 0.492 4.450 3.960 -0.004 0.000 0.299 748 G HA3 0.492 4.450 3.960 -0.004 0.000 0.299 748 G C 0.079 174.633 174.900 -0.575 0.000 1.343 748 G CA -0.480 44.291 45.100 -0.549 0.000 1.272 748 G HN 0.412 nan 8.290 nan 0.000 0.610 749 Y N 1.452 121.659 120.300 -0.156 0.000 2.928 749 Y HA 0.242 4.803 4.550 0.019 0.000 0.390 749 Y C 0.743 176.640 175.900 -0.004 0.000 1.101 749 Y CA -0.907 57.158 58.100 -0.058 0.000 1.777 749 Y CB -0.354 38.097 38.460 -0.015 0.000 1.720 749 Y HN 0.567 nan 8.280 nan 0.000 0.484 750 N N -1.764 116.962 118.700 0.043 0.000 2.972 750 N HA 0.695 5.433 4.740 -0.004 0.000 0.262 750 N C 0.162 175.691 175.510 0.033 0.000 1.478 750 N CA -0.552 52.529 53.050 0.051 0.000 0.841 750 N CB 0.813 39.322 38.487 0.037 0.000 1.512 750 N HN -0.051 nan 8.380 nan 0.000 0.548 751 A N -0.481 122.382 122.820 0.072 0.000 1.862 751 A HA 0.107 4.425 4.320 -0.004 0.000 0.211 751 A C 0.722 178.403 177.584 0.161 0.000 1.220 751 A CA 1.592 53.691 52.037 0.102 0.000 0.616 751 A CB -0.950 18.135 19.000 0.142 0.000 0.878 751 A HN 1.001 nan 8.150 nan 0.000 0.453 752 H N -4.632 114.420 119.070 -0.031 0.000 3.345 752 H HA 0.652 5.205 4.556 -0.005 0.000 0.215 752 H C 0.623 175.927 175.328 -0.041 0.000 1.368 752 H CA 0.166 56.191 56.048 -0.038 0.000 1.211 752 H CB -0.178 29.565 29.762 -0.032 0.000 2.467 752 H HN 0.247 nan 8.280 nan 0.000 0.530 753 A N 1.161 123.873 122.820 -0.181 0.000 1.978 753 A HA -0.071 4.247 4.320 -0.004 0.000 0.220 753 A C 2.551 180.016 177.584 -0.198 0.000 1.170 753 A CA 1.807 53.718 52.037 -0.209 0.000 0.636 753 A CB -0.877 18.058 19.000 -0.108 0.000 0.810 753 A HN 0.765 nan 8.150 nan 0.000 0.448 754 A N 0.192 122.926 122.820 -0.144 0.000 1.940 754 A HA -0.225 4.092 4.320 -0.004 0.000 0.219 754 A C 1.958 179.464 177.584 -0.130 0.000 1.176 754 A CA 1.855 53.811 52.037 -0.136 0.000 0.631 754 A CB -0.637 18.308 19.000 -0.091 0.000 0.814 754 A HN 0.544 nan 8.150 nan 0.000 0.446 755 N N -0.089 118.548 118.700 -0.106 0.000 2.043 755 N HA -0.149 4.589 4.740 -0.004 0.000 0.193 755 N C 1.493 176.943 175.510 -0.100 0.000 1.037 755 N CA 1.748 54.763 53.050 -0.058 0.000 0.851 755 N CB -0.427 38.101 38.487 0.068 0.000 1.027 755 N HN 0.439 nan 8.380 nan 0.000 0.422 756 I N 0.231 120.693 120.570 -0.180 0.000 2.233 756 I HA -0.139 4.029 4.170 -0.004 0.000 0.243 756 I C 2.234 178.274 176.117 -0.128 0.000 1.093 756 I CA 0.489 61.704 61.300 -0.142 0.000 1.380 756 I CB -0.501 37.392 38.000 -0.179 0.000 1.067 756 I HN -0.120 nan 8.210 nan 0.000 0.413 757 V N 0.205 120.000 119.914 -0.198 0.000 2.287 757 V HA -0.343 3.775 4.120 -0.004 0.000 0.248 757 V C 2.460 178.345 176.094 -0.348 0.000 1.053 757 V CA 2.541 64.643 62.300 -0.330 0.000 1.027 757 V CB -1.055 30.494 31.823 -0.457 0.000 0.646 757 V HN 0.467 nan 8.190 nan 0.000 0.447 758 T N 0.003 114.422 114.554 -0.225 0.000 2.777 758 T HA -0.095 4.253 4.350 -0.004 0.000 0.266 758 T C 2.003 176.700 174.700 -0.005 0.000 1.040 758 T CA 1.512 63.541 62.100 -0.118 0.000 1.141 758 T CB -0.347 68.473 68.868 -0.080 0.000 0.868 758 T HN 0.572 nan 8.240 nan 0.000 0.444 759 A N 0.849 123.663 122.820 -0.010 0.000 1.929 759 A HA 0.080 4.398 4.320 -0.004 0.000 0.216 759 A C 2.256 179.873 177.584 0.054 0.000 1.176 759 A CA 0.922 52.973 52.037 0.022 0.000 0.628 759 A CB -0.635 18.371 19.000 0.010 0.000 0.816 759 A HN 0.498 nan 8.150 nan 0.000 0.444 760 I N -1.847 118.763 120.570 0.067 0.000 2.202 760 I HA -0.234 3.934 4.170 -0.004 0.000 0.242 760 I C 2.335 178.568 176.117 0.194 0.000 1.091 760 I CA 1.189 62.555 61.300 0.111 0.000 1.368 760 I CB -0.386 37.681 38.000 0.111 0.000 1.058 760 I HN 0.328 nan 8.210 nan 0.000 0.410 761 Y N 0.841 121.129 120.300 -0.020 0.000 2.165 761 Y HA -0.219 4.329 4.550 -0.003 0.000 0.286 761 Y C 2.413 178.309 175.900 -0.007 0.000 1.155 761 Y CA 1.260 59.351 58.100 -0.015 0.000 1.164 761 Y CB -0.684 37.768 38.460 -0.013 0.000 0.978 761 Y HN 0.118 nan 8.280 nan 0.000 0.513 762 I N -0.930 119.735 120.570 0.157 0.000 2.353 762 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 762 I C 2.477 178.625 176.117 0.053 0.000 1.119 762 I CA 1.066 62.417 61.300 0.085 0.000 1.417 762 I CB -0.495 37.545 38.000 0.067 0.000 1.078 762 I HN 0.112 nan 8.210 nan 0.000 0.421 763 A N -0.566 122.286 122.820 0.052 0.000 1.929 763 A HA -0.156 4.162 4.320 -0.004 0.000 0.216 763 A C 2.023 179.617 177.584 0.016 0.000 1.176 763 A CA 1.243 53.299 52.037 0.032 0.000 0.628 763 A CB -0.758 18.261 19.000 0.033 0.000 0.816 763 A HN 0.552 nan 8.150 nan 0.000 0.444 764 C N -0.825 118.480 119.300 0.008 0.000 2.688 764 C HA 0.514 4.972 4.460 -0.004 0.000 0.297 764 C C 1.685 176.644 174.990 -0.053 0.000 1.308 764 C CA -0.150 58.853 59.018 -0.026 0.000 1.726 764 C CB -1.055 26.661 27.740 -0.040 0.000 1.982 764 C HN 1.042 nan 8.230 nan 0.000 0.604 765 G N 1.434 110.213 108.800 -0.034 0.000 2.176 765 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.252 765 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.252 765 G C -0.076 174.777 174.900 -0.077 0.000 1.024 765 G CA -0.006 45.070 45.100 -0.039 0.000 0.755 765 G HN 0.515 nan 8.290 nan 0.000 0.507 766 Q N 0.049 119.774 119.800 -0.125 0.000 2.249 766 Q HA 0.359 4.696 4.340 -0.004 0.000 0.226 766 Q C -0.077 175.878 176.000 -0.075 0.000 0.983 766 Q CA -0.649 55.020 55.803 -0.224 0.000 0.930 766 Q CB 0.733 29.081 28.738 -0.651 0.000 1.193 766 Q HN 0.322 nan 8.270 nan 0.000 0.508 767 D N 0.378 120.746 120.400 -0.055 0.000 2.374 767 D HA 0.200 4.838 4.640 -0.004 0.000 0.240 767 D C 0.273 176.665 176.300 0.153 0.000 1.229 767 D CA -0.047 53.978 54.000 0.041 0.000 0.895 767 D CB 0.786 41.605 40.800 0.032 0.000 1.046 767 D HN 0.540 nan 8.370 nan 0.000 0.498 768 A N 3.687 126.600 122.820 0.154 0.000 2.119 768 A HA 0.020 4.338 4.320 -0.004 0.000 0.217 768 A C 2.028 179.683 177.584 0.118 0.000 1.153 768 A CA 1.207 53.358 52.037 0.191 0.000 0.692 768 A CB -0.111 18.963 19.000 0.122 0.000 0.799 768 A HN 0.601 nan 8.150 nan 0.000 0.458 769 A N -0.547 122.327 122.820 0.090 0.000 2.121 769 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 769 A C 1.866 179.489 177.584 0.065 0.000 1.154 769 A CA 1.189 53.262 52.037 0.060 0.000 0.679 769 A CB -0.362 18.668 19.000 0.049 0.000 0.795 769 A HN 0.650 nan 8.150 nan 0.000 0.458 770 Q N 0.163 120.032 119.800 0.114 0.000 2.403 770 Q HA -0.082 4.256 4.340 -0.004 0.000 0.203 770 Q C 1.158 177.203 176.000 0.075 0.000 0.932 770 Q CA 0.495 56.371 55.803 0.121 0.000 0.945 770 Q CB -0.149 28.697 28.738 0.180 0.000 1.045 770 Q HN 0.888 nan 8.270 nan 0.000 0.511 771 N N 0.201 118.898 118.700 -0.006 0.000 2.364 771 N HA -0.130 4.607 4.740 -0.004 0.000 0.183 771 N C 1.484 176.945 175.510 -0.082 0.000 1.022 771 N CA 0.815 53.779 53.050 -0.142 0.000 0.883 771 N CB -0.702 37.672 38.487 -0.188 0.000 0.965 771 N HN -0.003 nan 8.380 nan 0.000 0.438 772 V N 0.487 120.381 119.914 -0.034 0.000 2.252 772 V HA -0.199 3.919 4.120 -0.004 0.000 0.249 772 V C 2.424 178.503 176.094 -0.024 0.000 1.056 772 V CA 2.332 64.615 62.300 -0.028 0.000 1.022 772 V CB -1.162 30.655 31.823 -0.009 0.000 0.641 772 V HN 0.632 nan 8.190 nan 0.000 0.445 773 G N -2.103 106.697 108.800 0.001 0.000 2.608 773 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.210 773 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.210 773 G C 1.690 176.609 174.900 0.031 0.000 1.139 773 G CA 0.723 45.837 45.100 0.023 0.000 0.812 773 G HN 0.487 nan 8.290 nan 0.000 0.529 774 S N 1.174 116.880 115.700 0.010 0.000 2.447 774 S HA -0.036 4.432 4.470 -0.004 0.000 0.233 774 S C 2.357 176.922 174.600 -0.059 0.000 1.006 774 S CA 1.010 59.209 58.200 -0.002 0.000 0.957 774 S CB 0.004 63.198 63.200 -0.011 0.000 0.773 774 S HN 0.293 nan 8.310 nan 0.000 0.507 775 S N 1.824 117.474 115.700 -0.084 0.000 2.562 775 S HA 0.133 4.601 4.470 -0.004 0.000 0.221 775 S C 0.356 174.945 174.600 -0.019 0.000 0.975 775 S CA -0.214 57.933 58.200 -0.087 0.000 0.918 775 S CB -0.197 62.933 63.200 -0.116 0.000 0.772 775 S HN 0.421 nan 8.310 nan 0.000 0.531 776 N N 2.039 120.763 118.700 0.041 0.000 2.374 776 N HA 0.060 4.798 4.740 -0.004 0.000 0.269 776 N C -0.587 175.075 175.510 0.254 0.000 1.310 776 N CA 0.377 53.517 53.050 0.149 0.000 0.877 776 N CB 0.187 38.864 38.487 0.316 0.000 1.096 776 N HN 0.276 nan 8.380 nan 0.000 0.484 777 C N 3.849 123.302 119.300 0.255 0.000 2.985 777 C HA 0.632 5.090 4.460 -0.004 0.000 0.332 777 C C -0.803 174.387 174.990 0.334 0.000 1.164 777 C CA -1.003 58.176 59.018 0.267 0.000 1.347 777 C CB 0.688 28.489 27.740 0.102 0.000 1.764 777 C HN 0.749 nan 8.230 nan 0.000 0.489 778 I N 4.728 125.520 120.570 0.370 0.000 2.410 778 I HA 0.473 4.641 4.170 -0.004 0.000 0.286 778 I C -0.196 176.024 176.117 0.171 0.000 1.009 778 I CA 0.333 61.832 61.300 0.332 0.000 1.111 778 I CB 1.746 40.006 38.000 0.432 0.000 1.262 778 I HN 0.752 nan 8.210 nan 0.000 0.443 779 T N 8.282 122.916 114.554 0.134 0.000 2.733 779 T HA 0.488 4.836 4.350 -0.004 0.000 0.294 779 T C -0.131 174.609 174.700 0.067 0.000 0.956 779 T CA -0.299 61.845 62.100 0.074 0.000 0.987 779 T CB 0.508 69.412 68.868 0.060 0.000 0.920 779 T HN 0.354 nan 8.240 nan 0.000 0.470 780 L N 3.851 125.101 121.223 0.046 0.000 2.331 780 L HA 0.686 5.024 4.340 -0.004 0.000 0.275 780 L C -0.070 176.823 176.870 0.038 0.000 1.022 780 L CA -0.843 54.031 54.840 0.057 0.000 0.812 780 L CB 1.555 43.667 42.059 0.088 0.000 1.257 780 L HN 0.425 nan 8.230 nan 0.000 0.435 781 M N 2.173 121.812 119.600 0.064 0.000 2.386 781 M HA 0.462 4.940 4.480 -0.004 0.000 0.293 781 M C -1.326 175.039 176.300 0.109 0.000 1.120 781 M CA -0.431 54.910 55.300 0.067 0.000 0.909 781 M CB 3.043 35.666 32.600 0.038 0.000 1.661 781 M HN 0.546 nan 8.290 nan 0.000 0.452 782 E N 0.969 121.264 120.200 0.159 0.000 2.366 782 E HA 0.651 4.999 4.350 -0.004 0.000 0.278 782 E C -1.190 175.483 176.600 0.121 0.000 0.923 782 E CA -0.808 55.676 56.400 0.141 0.000 0.761 782 E CB 2.487 32.288 29.700 0.169 0.000 1.231 782 E HN 0.753 nan 8.360 nan 0.000 0.443 783 A N 1.574 124.436 122.820 0.070 0.000 2.450 783 A HA 0.479 4.797 4.320 -0.004 0.000 0.255 783 A C -0.134 177.478 177.584 0.047 0.000 1.096 783 A CA 0.184 52.253 52.037 0.053 0.000 0.778 783 A CB 0.691 19.710 19.000 0.031 0.000 1.031 783 A HN 0.324 nan 8.150 nan 0.000 0.494 784 S N 1.090 116.823 115.700 0.055 0.000 2.667 784 S HA 0.862 5.330 4.470 -0.004 0.000 0.292 784 S C 0.004 174.621 174.600 0.029 0.000 1.126 784 S CA 0.633 58.856 58.200 0.039 0.000 0.881 784 S CB 1.289 64.539 63.200 0.084 0.000 1.132 784 S HN 2.736 nan 8.310 nan 0.000 0.492 785 G N 2.570 111.380 108.800 0.016 0.000 2.712 785 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.683 785 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.683 785 G C -2.332 172.572 174.900 0.007 0.000 1.320 785 G CA -0.266 44.842 45.100 0.014 0.000 0.847 785 G HN 0.594 nan 8.290 nan 0.000 0.553 786 P HA -0.016 nan 4.420 nan 0.000 0.216 786 P C 1.697 178.999 177.300 0.003 0.000 1.150 786 P CA 2.784 65.885 63.100 0.003 0.000 0.837 786 P CB -0.017 31.685 31.700 0.004 0.000 0.786 787 T N -6.317 108.240 114.554 0.006 0.000 3.228 787 T HA 0.273 4.621 4.350 -0.004 0.000 0.278 787 T C 0.296 175.001 174.700 0.009 0.000 1.014 787 T CA -0.441 61.663 62.100 0.006 0.000 0.904 787 T CB -1.398 67.474 68.868 0.007 0.000 1.110 787 T HN 0.014 nan 8.240 nan 0.000 0.541 788 N N 1.172 119.878 118.700 0.010 0.000 2.725 788 N HA -0.171 4.567 4.740 -0.004 0.000 0.249 788 N C 0.560 176.082 175.510 0.019 0.000 1.103 788 N CA 1.052 54.111 53.050 0.014 0.000 0.707 788 N CB -0.707 37.786 38.487 0.011 0.000 1.043 788 N HN 0.657 nan 8.380 nan 0.000 0.553 789 E N -0.502 119.709 120.200 0.020 0.000 2.413 789 E HA 0.027 4.375 4.350 -0.004 0.000 0.203 789 E C -0.272 176.344 176.600 0.026 0.000 0.957 789 E CA -0.007 56.405 56.400 0.020 0.000 0.950 789 E CB 0.395 30.104 29.700 0.016 0.000 0.957 789 E HN 0.346 nan 8.360 nan 0.000 0.497 790 D N 0.772 121.191 120.400 0.032 0.000 2.358 790 D HA 0.099 4.737 4.640 -0.004 0.000 0.244 790 D C -0.218 176.116 176.300 0.057 0.000 1.163 790 D CA -0.043 53.982 54.000 0.041 0.000 0.945 790 D CB 1.352 42.179 40.800 0.045 0.000 1.152 790 D HN -0.006 nan 8.370 nan 0.000 0.451 791 L N 2.744 124.003 121.223 0.060 0.000 2.313 791 L HA 0.197 4.535 4.340 -0.004 0.000 0.273 791 L C -1.225 175.699 176.870 0.089 0.000 1.028 791 L CA -0.735 54.144 54.840 0.065 0.000 0.871 791 L CB 0.266 42.345 42.059 0.032 0.000 1.242 791 L HN 0.381 nan 8.230 nan 0.000 0.434 792 Y N 5.849 126.155 120.300 0.011 0.000 2.465 792 Y HA 0.335 4.881 4.550 -0.007 0.000 0.331 792 Y C -0.467 175.441 175.900 0.014 0.000 1.102 792 Y CA 0.225 58.332 58.100 0.011 0.000 1.358 792 Y CB 0.733 39.198 38.460 0.008 0.000 1.213 792 Y HN 0.582 nan 8.280 nan 0.000 0.525 793 I N 6.203 126.399 120.570 -0.623 0.000 2.647 793 I HA 0.596 4.764 4.170 -0.004 0.000 0.295 793 I C -1.376 174.354 176.117 -0.646 0.000 1.078 793 I CA -0.328 60.691 61.300 -0.467 0.000 1.048 793 I CB 1.620 39.499 38.000 -0.202 0.000 1.239 793 I HN 0.745 nan 8.210 nan 0.000 0.421 794 S N 5.714 121.188 115.700 -0.375 0.000 2.556 794 S HA 0.694 5.162 4.470 -0.004 0.000 0.271 794 S C -1.379 173.176 174.600 -0.075 0.000 1.135 794 S CA -0.675 57.392 58.200 -0.220 0.000 0.858 794 S CB 1.616 64.729 63.200 -0.144 0.000 1.114 794 S HN 0.703 nan 8.310 nan 0.000 0.468 795 C N 2.068 121.343 119.300 -0.042 0.000 2.396 795 C HA 0.820 5.278 4.460 -0.004 0.000 0.321 795 C C -0.111 174.885 174.990 0.009 0.000 1.233 795 C CA -0.364 58.654 59.018 -0.000 0.000 1.440 795 C CB 1.169 28.904 27.740 -0.008 0.000 2.110 795 C HN 0.961 nan 8.230 nan 0.000 0.473 796 T N 4.656 119.230 114.554 0.033 0.000 2.779 796 T HA 0.537 4.884 4.350 -0.004 0.000 0.280 796 T C -0.344 174.375 174.700 0.032 0.000 0.987 796 T CA -0.234 61.870 62.100 0.006 0.000 0.966 796 T CB 0.794 69.642 68.868 -0.032 0.000 0.933 796 T HN 0.562 nan 8.240 nan 0.000 0.442 797 M N 4.729 124.332 119.600 0.006 0.000 1.987 797 M HA 0.273 4.751 4.480 -0.004 0.000 0.298 797 M C -2.088 174.207 176.300 -0.008 0.000 0.892 797 M CA -2.100 53.221 55.300 0.035 0.000 0.885 797 M CB 2.310 34.928 32.600 0.029 0.000 1.469 797 M HN 0.260 nan 8.290 nan 0.000 0.389 798 P HA 0.001 nan 4.420 nan 0.000 0.236 798 P C 0.203 177.484 177.300 -0.031 0.000 1.177 798 P CA 0.675 63.716 63.100 -0.100 0.000 0.773 798 P CB 0.264 31.810 31.700 -0.257 0.000 0.878 799 S N -1.267 114.449 115.700 0.027 0.000 2.472 799 S HA 0.328 4.796 4.470 -0.004 0.000 0.191 799 S C -0.238 174.397 174.600 0.059 0.000 1.244 799 S CA -0.631 57.593 58.200 0.040 0.000 1.227 799 S CB -1.196 62.039 63.200 0.059 0.000 1.381 799 S HN -0.103 nan 8.310 nan 0.000 0.394 800 I N 2.301 122.905 120.570 0.057 0.000 2.347 800 I HA 0.201 4.369 4.170 -0.004 0.000 0.294 800 I C 0.045 176.227 176.117 0.108 0.000 1.090 800 I CA -0.003 61.355 61.300 0.097 0.000 1.314 800 I CB 0.436 38.486 38.000 0.082 0.000 1.423 800 I HN 0.419 nan 8.210 nan 0.000 0.503 801 E N 7.435 127.730 120.200 0.158 0.000 2.081 801 E HA 0.621 4.969 4.350 -0.004 0.000 0.281 801 E C -0.657 175.976 176.600 0.056 0.000 0.986 801 E CA -0.108 56.355 56.400 0.105 0.000 0.796 801 E CB 1.668 31.434 29.700 0.109 0.000 1.085 801 E HN 0.475 nan 8.360 nan 0.000 0.398 802 I N 1.613 122.162 120.570 -0.035 0.000 2.984 802 I HA 0.695 4.863 4.170 -0.004 0.000 0.303 802 I C -0.884 175.159 176.117 -0.122 0.000 1.381 802 I CA -0.507 60.701 61.300 -0.153 0.000 0.988 802 I CB 2.188 40.121 38.000 -0.112 0.000 1.307 802 I HN 0.597 nan 8.210 nan 0.000 0.460 803 G N 0.780 109.486 108.800 -0.157 0.000 2.601 803 G HA2 0.440 4.398 3.960 -0.004 0.000 0.291 803 G HA3 0.440 4.398 3.960 -0.004 0.000 0.291 803 G C -0.454 174.375 174.900 -0.120 0.000 1.456 803 G CA 0.254 45.283 45.100 -0.118 0.000 0.804 803 G HN 0.605 nan 8.290 nan 0.000 0.499 804 T N -2.744 111.751 114.554 -0.098 0.000 3.091 804 T HA 0.463 4.811 4.350 -0.004 0.000 0.277 804 T C 0.525 175.185 174.700 -0.067 0.000 0.996 804 T CA 0.630 62.681 62.100 -0.082 0.000 0.897 804 T CB -0.167 68.658 68.868 -0.072 0.000 1.109 804 T HN 1.654 nan 8.240 nan 0.000 0.534 805 V N -2.194 117.679 119.914 -0.068 0.000 2.962 805 V HA 0.962 5.080 4.120 -0.004 0.000 0.313 805 V C 0.216 176.286 176.094 -0.041 0.000 1.099 805 V CA -0.219 62.052 62.300 -0.048 0.000 0.971 805 V CB 0.879 32.677 31.823 -0.042 0.000 1.028 805 V HN 0.980 nan 8.190 nan 0.000 0.430 806 G N 0.818 109.601 108.800 -0.027 0.000 2.730 806 G HA2 0.453 4.411 3.960 -0.004 0.000 0.686 806 G HA3 0.453 4.411 3.960 -0.004 0.000 0.686 806 G C 0.775 175.660 174.900 -0.025 0.000 1.343 806 G CA 0.170 45.258 45.100 -0.020 0.000 0.826 806 G HN 3.093 nan 8.290 nan 0.000 0.582 807 G N -0.101 108.690 108.800 -0.015 0.000 2.574 807 G HA2 0.175 4.133 3.960 -0.004 0.000 0.286 807 G HA3 0.175 4.133 3.960 -0.004 0.000 0.286 807 G C 1.919 176.811 174.900 -0.012 0.000 1.212 807 G CA 1.868 46.961 45.100 -0.012 0.000 0.979 807 G HN 2.516 nan 8.290 nan 0.000 0.557 808 G N -0.511 108.280 108.800 -0.015 0.000 2.598 808 G HA2 0.211 4.168 3.960 -0.004 0.000 0.215 808 G HA3 0.211 4.168 3.960 -0.004 0.000 0.215 808 G C 1.797 176.684 174.900 -0.021 0.000 1.131 808 G CA 2.215 47.309 45.100 -0.009 0.000 0.785 808 G HN 1.933 nan 8.290 nan 0.000 0.539 809 T N -2.001 112.531 114.554 -0.036 0.000 3.160 809 T HA 0.034 4.381 4.350 -0.004 0.000 0.257 809 T C 1.787 176.467 174.700 -0.034 0.000 1.147 809 T CA 0.584 62.660 62.100 -0.041 0.000 1.064 809 T CB -0.149 68.687 68.868 -0.055 0.000 0.949 809 T HN 0.104 nan 8.240 nan 0.000 0.526 810 N N 0.922 119.605 118.700 -0.029 0.000 2.424 810 N HA 0.206 4.944 4.740 -0.004 0.000 0.178 810 N C 0.388 175.872 175.510 -0.042 0.000 1.060 810 N CA 0.178 53.210 53.050 -0.031 0.000 0.901 810 N CB -0.044 38.428 38.487 -0.025 0.000 0.979 810 N HN 0.497 nan 8.380 nan 0.000 0.451 811 L N 1.240 122.439 121.223 -0.039 0.000 2.371 811 L HA 0.181 4.519 4.340 -0.004 0.000 0.272 811 L C 1.847 178.680 176.870 -0.063 0.000 1.124 811 L CA -0.385 54.419 54.840 -0.059 0.000 0.816 811 L CB 1.100 43.147 42.059 -0.020 0.000 1.129 811 L HN -0.084 nan 8.230 nan 0.000 0.448 812 L N 2.292 123.457 121.223 -0.098 0.000 2.046 812 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 812 L C -0.325 176.512 176.870 -0.055 0.000 1.077 812 L CA 1.399 56.190 54.840 -0.082 0.000 0.747 812 L CB -1.566 40.428 42.059 -0.109 0.000 0.896 812 L HN 0.598 nan 8.230 nan 0.000 0.432 813 P HA -0.151 nan 4.420 nan 0.000 0.217 813 P C 1.462 178.755 177.300 -0.013 0.000 1.150 813 P CA 1.093 64.179 63.100 -0.023 0.000 0.832 813 P CB 0.086 31.783 31.700 -0.004 0.000 0.787 814 Q N -0.598 119.195 119.800 -0.011 0.000 2.167 814 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 814 Q C 2.318 178.306 176.000 -0.019 0.000 0.970 814 Q CA 1.358 57.154 55.803 -0.011 0.000 0.855 814 Q CB -0.666 28.066 28.738 -0.011 0.000 0.911 814 Q HN 0.373 nan 8.270 nan 0.000 0.438 815 Q N -0.613 119.172 119.800 -0.025 0.000 2.167 815 Q HA -0.095 4.243 4.340 -0.004 0.000 0.202 815 Q C 2.016 178.006 176.000 -0.017 0.000 0.970 815 Q CA 1.091 56.879 55.803 -0.024 0.000 0.855 815 Q CB -0.155 28.565 28.738 -0.030 0.000 0.911 815 Q HN 0.442 nan 8.270 nan 0.000 0.438 816 A N 0.148 122.959 122.820 -0.016 0.000 1.908 816 A HA -0.214 4.103 4.320 -0.004 0.000 0.218 816 A C 2.272 179.856 177.584 -0.000 0.000 1.181 816 A CA 1.396 53.427 52.037 -0.009 0.000 0.627 816 A CB -0.899 18.095 19.000 -0.011 0.000 0.818 816 A HN 0.494 nan 8.150 nan 0.000 0.445 817 C N -0.973 118.327 119.300 -0.000 0.000 2.440 817 C HA 0.026 4.484 4.460 -0.004 0.000 0.278 817 C C 2.622 177.616 174.990 0.007 0.000 1.295 817 C CA 0.870 59.892 59.018 0.007 0.000 1.738 817 C CB -1.467 26.277 27.740 0.006 0.000 1.987 817 C HN 0.625 nan 8.230 nan 0.000 0.492 818 L N 0.229 121.449 121.223 -0.005 0.000 2.093 818 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 818 L C 2.744 179.619 176.870 0.008 0.000 1.085 818 L CA 1.457 56.293 54.840 -0.008 0.000 0.755 818 L CB -0.681 41.364 42.059 -0.023 0.000 0.904 818 L HN 0.443 nan 8.230 nan 0.000 0.435 819 Q N -0.650 119.155 119.800 0.008 0.000 2.119 819 Q HA -0.174 4.163 4.340 -0.004 0.000 0.201 819 Q C 2.337 178.355 176.000 0.030 0.000 0.972 819 Q CA 1.305 57.117 55.803 0.015 0.000 0.847 819 Q CB -0.104 28.637 28.738 0.005 0.000 0.903 819 Q HN 0.515 nan 8.270 nan 0.000 0.433 820 M N 0.114 119.734 119.600 0.033 0.000 2.144 820 M HA -0.208 4.270 4.480 -0.004 0.000 0.260 820 M C 1.663 178.016 176.300 0.088 0.000 1.067 820 M CA 1.480 56.808 55.300 0.048 0.000 1.095 820 M CB -0.105 32.522 32.600 0.045 0.000 1.365 820 M HN 0.189 nan 8.290 nan 0.000 0.406 821 L N -1.043 120.241 121.223 0.102 0.000 2.591 821 L HA 0.212 4.550 4.340 -0.004 0.000 0.228 821 L C 1.205 178.189 176.870 0.191 0.000 1.133 821 L CA 0.112 55.064 54.840 0.187 0.000 0.880 821 L CB -0.438 41.671 42.059 0.084 0.000 1.033 821 L HN 0.589 nan 8.230 nan 0.000 0.450 822 G N 0.951 109.814 108.800 0.105 0.000 2.198 822 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.257 822 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.257 822 G C 0.571 175.508 174.900 0.062 0.000 1.042 822 G CA 0.419 45.568 45.100 0.082 0.000 0.791 822 G HN 0.363 nan 8.290 nan 0.000 0.502 823 V N -3.720 116.215 119.914 0.034 0.000 3.398 823 V HA 0.453 4.571 4.120 -0.004 0.000 0.298 823 V C 0.827 176.913 176.094 -0.014 0.000 1.496 823 V CA 0.598 62.901 62.300 0.005 0.000 1.044 823 V CB 0.732 32.544 31.823 -0.018 0.000 0.880 823 V HN 0.442 nan 8.190 nan 0.000 0.443 824 Q N 2.143 121.938 119.800 -0.008 0.000 2.315 824 Q HA 0.421 4.759 4.340 -0.004 0.000 0.289 824 Q C 0.733 176.721 176.000 -0.020 0.000 1.044 824 Q CA 1.988 57.781 55.803 -0.018 0.000 0.920 824 Q CB 0.724 29.454 28.738 -0.012 0.000 1.214 824 Q HN 1.184 nan 8.270 nan 0.000 0.392 825 G N 2.289 111.072 108.800 -0.029 0.000 2.741 825 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.222 825 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.222 825 G C -0.671 174.208 174.900 -0.036 0.000 1.364 825 G CA -0.240 44.844 45.100 -0.027 0.000 0.866 825 G HN 1.029 nan 8.290 nan 0.000 0.555 826 A N -1.412 121.390 122.820 -0.030 0.000 2.271 826 A HA 0.641 4.959 4.320 -0.004 0.000 0.288 826 A C 0.578 178.146 177.584 -0.025 0.000 1.094 826 A CA 0.640 52.651 52.037 -0.044 0.000 0.828 826 A CB 1.229 20.213 19.000 -0.026 0.000 1.091 826 A HN 2.293 nan 8.150 nan 0.000 0.493 827 C N 1.401 120.680 119.300 -0.035 0.000 2.271 827 C HA 0.551 5.009 4.460 -0.004 0.000 0.323 827 C C 1.255 176.254 174.990 0.015 0.000 1.245 827 C CA -0.838 58.174 59.018 -0.011 0.000 1.548 827 C CB -0.826 26.902 27.740 -0.020 0.000 2.214 827 C HN 0.985 nan 8.230 nan 0.000 0.477 828 K N 2.446 122.865 120.400 0.032 0.000 2.025 828 K HA -0.065 4.253 4.320 -0.004 0.000 0.207 828 K C 1.234 177.868 176.600 0.057 0.000 1.049 828 K CA 2.010 58.331 56.287 0.056 0.000 0.933 828 K CB 0.005 32.532 32.500 0.045 0.000 0.714 828 K HN 0.681 nan 8.250 nan 0.000 0.438 829 D N 0.210 120.633 120.400 0.039 0.000 2.077 829 D HA -0.116 4.522 4.640 -0.004 0.000 0.196 829 D C 0.339 176.663 176.300 0.041 0.000 0.986 829 D CA 1.115 55.136 54.000 0.036 0.000 0.829 829 D CB 0.004 40.820 40.800 0.026 0.000 0.983 829 D HN 0.020 nan 8.370 nan 0.000 0.453 830 N N 0.008 118.726 118.700 0.030 0.000 2.851 830 N HA 0.237 4.975 4.740 -0.004 0.000 0.248 830 N C -2.852 172.662 175.510 0.008 0.000 1.221 830 N CA -2.107 50.959 53.050 0.026 0.000 0.847 830 N CB 0.845 39.342 38.487 0.017 0.000 1.150 830 N HN -0.211 nan 8.380 nan 0.000 0.507 831 P HA 0.141 nan 4.420 nan 0.000 0.261 831 P C 0.733 177.968 177.300 -0.108 0.000 1.183 831 P CA 0.784 63.847 63.100 -0.061 0.000 0.761 831 P CB 0.497 32.226 31.700 0.047 0.000 0.785 832 G N 2.824 111.524 108.800 -0.167 0.000 2.175 832 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.244 832 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.244 832 G C 1.002 175.857 174.900 -0.075 0.000 0.982 832 G CA 0.373 45.393 45.100 -0.132 0.000 0.641 832 G HN 0.511 nan 8.290 nan 0.000 0.527 833 E N 0.566 120.733 120.200 -0.055 0.000 2.170 833 E HA 0.079 4.427 4.350 -0.004 0.000 0.191 833 E C 2.291 178.873 176.600 -0.029 0.000 0.981 833 E CA 1.378 57.760 56.400 -0.029 0.000 0.830 833 E CB -0.167 29.527 29.700 -0.010 0.000 0.775 833 E HN 0.446 nan 8.360 nan 0.000 0.470 834 N N 0.359 119.035 118.700 -0.040 0.000 2.142 834 N HA -0.081 4.657 4.740 -0.004 0.000 0.186 834 N C 1.540 177.017 175.510 -0.055 0.000 1.023 834 N CA 1.500 54.527 53.050 -0.037 0.000 0.852 834 N CB -0.596 37.868 38.487 -0.039 0.000 0.998 834 N HN 0.245 nan 8.380 nan 0.000 0.424 835 A N 1.239 124.017 122.820 -0.070 0.000 1.902 835 A HA -0.089 4.228 4.320 -0.004 0.000 0.217 835 A C 2.235 179.781 177.584 -0.063 0.000 1.181 835 A CA 1.160 53.152 52.037 -0.076 0.000 0.623 835 A CB -0.402 18.546 19.000 -0.087 0.000 0.818 835 A HN 0.187 nan 8.150 nan 0.000 0.443 836 R N -1.210 119.258 120.500 -0.053 0.000 2.096 836 R HA -0.165 4.173 4.340 -0.004 0.000 0.235 836 R C 2.491 178.761 176.300 -0.048 0.000 1.127 836 R CA 1.645 57.720 56.100 -0.042 0.000 0.968 836 R CB -0.197 30.086 30.300 -0.029 0.000 0.861 836 R HN 0.647 nan 8.270 nan 0.000 0.440 837 Q N 0.818 120.587 119.800 -0.051 0.000 2.119 837 Q HA -0.125 4.213 4.340 -0.004 0.000 0.201 837 Q C 1.798 177.713 176.000 -0.140 0.000 0.972 837 Q CA 1.260 57.021 55.803 -0.070 0.000 0.847 837 Q CB -0.197 28.526 28.738 -0.026 0.000 0.903 837 Q HN 0.217 nan 8.270 nan 0.000 0.433 838 L N -0.026 121.128 121.223 -0.115 0.000 2.141 838 L HA 0.116 4.454 4.340 -0.004 0.000 0.209 838 L C 1.983 178.793 176.870 -0.100 0.000 1.094 838 L CA 1.884 56.647 54.840 -0.128 0.000 0.763 838 L CB -0.938 41.062 42.059 -0.098 0.000 0.908 838 L HN 0.259 nan 8.230 nan 0.000 0.437 839 A N -0.545 122.233 122.820 -0.070 0.000 1.897 839 A HA -0.157 4.160 4.320 -0.004 0.000 0.215 839 A C 2.403 179.954 177.584 -0.054 0.000 1.181 839 A CA 1.341 53.357 52.037 -0.035 0.000 0.620 839 A CB -0.443 18.544 19.000 -0.022 0.000 0.821 839 A HN 0.441 nan 8.150 nan 0.000 0.443 840 R N -0.581 119.871 120.500 -0.080 0.000 2.096 840 R HA -0.068 4.270 4.340 -0.004 0.000 0.235 840 R C 1.929 178.146 176.300 -0.138 0.000 1.127 840 R CA 1.601 57.648 56.100 -0.088 0.000 0.968 840 R CB -0.510 29.743 30.300 -0.078 0.000 0.861 840 R HN 0.564 nan 8.270 nan 0.000 0.440 841 I N 0.165 120.594 120.570 -0.234 0.000 2.286 841 I HA -0.245 3.923 4.170 -0.004 0.000 0.248 841 I C 2.235 178.262 176.117 -0.150 0.000 1.115 841 I CA 0.965 62.081 61.300 -0.306 0.000 1.392 841 I CB -0.120 37.609 38.000 -0.452 0.000 1.065 841 I HN -0.027 nan 8.210 nan 0.000 0.418 842 V N -0.186 119.676 119.914 -0.087 0.000 2.270 842 V HA -0.343 3.774 4.120 -0.004 0.000 0.245 842 V C 2.549 178.616 176.094 -0.045 0.000 1.043 842 V CA 1.938 64.218 62.300 -0.033 0.000 1.014 842 V CB -0.453 31.392 31.823 0.036 0.000 0.645 842 V HN 0.617 nan 8.190 nan 0.000 0.447 843 C N 0.814 120.089 119.300 -0.042 0.000 2.413 843 C HA -0.115 4.343 4.460 -0.004 0.000 0.277 843 C C 2.875 177.840 174.990 -0.042 0.000 1.265 843 C CA 1.113 60.109 59.018 -0.037 0.000 1.752 843 C CB -1.537 26.186 27.740 -0.029 0.000 1.998 843 C HN 0.679 nan 8.230 nan 0.000 0.489 844 G N -1.118 107.653 108.800 -0.048 0.000 2.408 844 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.215 844 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.215 844 G C 1.765 176.648 174.900 -0.028 0.000 1.156 844 G CA 1.409 46.489 45.100 -0.033 0.000 0.793 844 G HN 0.526 nan 8.290 nan 0.000 0.535 845 T N 0.842 115.372 114.554 -0.039 0.000 2.857 845 T HA -0.057 4.290 4.350 -0.004 0.000 0.266 845 T C 2.521 177.191 174.700 -0.050 0.000 1.048 845 T CA 0.932 63.013 62.100 -0.032 0.000 1.139 845 T CB -0.136 68.711 68.868 -0.034 0.000 0.874 845 T HN 0.036 nan 8.240 nan 0.000 0.455 846 V N 1.723 121.597 119.914 -0.068 0.000 2.287 846 V HA -0.197 3.921 4.120 -0.004 0.000 0.248 846 V C 2.453 178.504 176.094 -0.071 0.000 1.053 846 V CA 1.809 64.050 62.300 -0.098 0.000 1.027 846 V CB -0.530 31.240 31.823 -0.088 0.000 0.646 846 V HN 0.487 nan 8.190 nan 0.000 0.447 847 M N -0.361 119.211 119.600 -0.045 0.000 2.159 847 M HA -0.167 4.311 4.480 -0.004 0.000 0.263 847 M C 2.112 178.401 176.300 -0.019 0.000 1.063 847 M CA 2.142 57.421 55.300 -0.034 0.000 1.110 847 M CB -0.260 32.316 32.600 -0.041 0.000 1.374 847 M HN 0.366 nan 8.290 nan 0.000 0.411 848 A N -0.127 122.685 122.820 -0.013 0.000 1.933 848 A HA -0.036 4.282 4.320 -0.004 0.000 0.218 848 A C 2.222 179.823 177.584 0.028 0.000 1.175 848 A CA 1.733 53.774 52.037 0.007 0.000 0.628 848 A CB -1.473 17.534 19.000 0.011 0.000 0.814 848 A HN 0.624 nan 8.150 nan 0.000 0.444 849 G N -0.627 108.183 108.800 0.016 0.000 2.408 849 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.217 849 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.217 849 G C 1.407 176.434 174.900 0.212 0.000 1.150 849 G CA 0.865 46.016 45.100 0.084 0.000 0.776 849 G HN 0.459 nan 8.290 nan 0.000 0.542 850 E N 0.393 120.642 120.200 0.082 0.000 2.047 850 E HA -0.031 4.317 4.350 -0.004 0.000 0.191 850 E C 2.599 179.246 176.600 0.077 0.000 0.987 850 E CA 0.248 56.709 56.400 0.103 0.000 0.799 850 E CB -0.463 29.260 29.700 0.038 0.000 0.752 850 E HN 0.379 nan 8.360 nan 0.000 0.449 851 L N 0.662 121.910 121.223 0.042 0.000 1.971 851 L HA -0.254 4.083 4.340 -0.004 0.000 0.215 851 L C 2.711 179.600 176.870 0.031 0.000 1.072 851 L CA 1.640 56.494 54.840 0.024 0.000 0.758 851 L CB -0.380 41.685 42.059 0.010 0.000 0.889 851 L HN 0.143 nan 8.230 nan 0.000 0.433 852 S N -0.625 115.103 115.700 0.046 0.000 2.355 852 S HA -0.181 4.286 4.470 -0.004 0.000 0.222 852 S C 1.821 176.429 174.600 0.013 0.000 1.031 852 S CA 1.368 59.588 58.200 0.033 0.000 0.993 852 S CB -0.246 62.980 63.200 0.044 0.000 0.859 852 S HN 0.307 nan 8.310 nan 0.000 0.453 853 L N 1.862 123.095 121.223 0.017 0.000 2.017 853 L HA 0.053 4.391 4.340 -0.004 0.000 0.208 853 L C 2.241 179.084 176.870 -0.046 0.000 1.073 853 L CA 1.976 56.766 54.840 -0.082 0.000 0.745 853 L CB -0.837 41.058 42.059 -0.274 0.000 0.894 853 L HN 0.296 nan 8.230 nan 0.000 0.432 854 M N -0.557 119.041 119.600 -0.002 0.000 2.202 854 M HA -0.151 4.327 4.480 -0.004 0.000 0.262 854 M C 2.354 178.652 176.300 -0.003 0.000 1.063 854 M CA 1.653 56.954 55.300 0.002 0.000 1.097 854 M CB -1.616 30.996 32.600 0.020 0.000 1.382 854 M HN 0.473 nan 8.290 nan 0.000 0.413 855 A N 0.255 123.074 122.820 -0.001 0.000 1.877 855 A HA 0.014 4.332 4.320 -0.004 0.000 0.216 855 A C 2.434 180.013 177.584 -0.009 0.000 1.186 855 A CA 2.027 54.063 52.037 -0.002 0.000 0.620 855 A CB -0.877 18.124 19.000 0.002 0.000 0.822 855 A HN 0.473 nan 8.150 nan 0.000 0.443 856 A N -0.494 122.316 122.820 -0.018 0.000 1.972 856 A HA -0.002 4.316 4.320 -0.004 0.000 0.219 856 A C 2.146 179.714 177.584 -0.025 0.000 1.169 856 A CA 1.457 53.480 52.037 -0.024 0.000 0.635 856 A CB -0.513 18.465 19.000 -0.036 0.000 0.810 856 A HN 0.473 nan 8.150 nan 0.000 0.446 857 L N -1.130 120.076 121.223 -0.028 0.000 2.131 857 L HA -0.088 4.250 4.340 -0.004 0.000 0.206 857 L C 3.030 179.891 176.870 -0.014 0.000 1.087 857 L CA 0.823 55.648 54.840 -0.025 0.000 0.767 857 L CB -0.431 41.611 42.059 -0.028 0.000 0.917 857 L HN 0.415 nan 8.230 nan 0.000 0.441 858 A N 0.191 123.006 122.820 -0.009 0.000 1.969 858 A HA 0.084 4.402 4.320 -0.004 0.000 0.218 858 A C 1.526 179.107 177.584 -0.004 0.000 1.169 858 A CA 1.190 53.224 52.037 -0.004 0.000 0.635 858 A CB -0.470 18.531 19.000 0.001 0.000 0.810 858 A HN 0.349 nan 8.150 nan 0.000 0.445 859 A N 0.000 122.816 122.820 -0.006 0.000 2.254 859 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 859 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 859 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 859 A HN 0.000 nan 8.150 nan 0.000 0.486