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 1hwj_1_C DATA FIRST_RESID 442 DATA SEQUENCE PRPNEECLQX XXXXXXXXXX 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 SLMAALAAG 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 0.000 177.298 177.300 -0.003 0.000 1.155 442 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 442 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 443 R N 1.881 122.379 120.500 -0.003 0.000 2.802 443 R HA 0.220 4.562 4.340 0.003 0.000 0.264 443 R C -2.107 174.190 176.300 -0.004 0.000 0.996 443 R CA -0.745 55.353 56.100 -0.003 0.000 1.123 443 R CB -0.215 30.083 30.300 -0.003 0.000 0.996 443 R HN 0.174 nan 8.270 nan 0.000 0.444 444 P HA 0.031 nan 4.420 nan 0.000 0.274 444 P C -0.074 177.223 177.300 -0.004 0.000 1.231 444 P CA -0.321 62.777 63.100 -0.004 0.000 0.790 444 P CB 0.595 32.293 31.700 -0.003 0.000 0.951 445 N N 1.211 119.908 118.700 -0.004 0.000 2.028 445 N HA -0.165 4.577 4.740 0.003 0.000 0.194 445 N C 0.697 176.204 175.510 -0.005 0.000 1.050 445 N CA 1.191 54.238 53.050 -0.005 0.000 0.848 445 N CB -0.200 38.284 38.487 -0.005 0.000 1.038 445 N HN 0.592 nan 8.380 nan 0.000 0.423 446 E N 1.265 121.462 120.200 -0.004 0.000 2.467 446 E HA -0.049 4.303 4.350 0.003 0.000 0.321 446 E C -0.161 176.437 176.600 -0.004 0.000 1.388 446 E CA 0.244 56.642 56.400 -0.004 0.000 1.508 446 E CB 0.090 29.788 29.700 -0.004 0.000 1.250 446 E HN 0.238 nan 8.360 nan 0.000 0.500 447 E N -0.374 119.824 120.200 -0.005 0.000 2.714 447 E HA 0.032 4.384 4.350 0.003 0.000 0.240 447 E C -0.123 176.474 176.600 -0.005 0.000 1.102 447 E CA -0.021 56.376 56.400 -0.004 0.000 1.758 447 E CB -0.102 29.596 29.700 -0.004 0.000 2.849 447 E HN 0.255 nan 8.360 nan 0.000 1.071 448 C N 2.981 122.278 119.300 -0.006 0.000 2.619 448 C HA 0.329 4.791 4.460 0.003 0.000 0.389 448 C C 1.490 176.476 174.990 -0.008 0.000 1.314 448 C CA 0.454 59.468 59.018 -0.007 0.000 1.678 448 C CB -1.372 26.363 27.740 -0.007 0.000 2.398 448 C HN 0.346 nan 8.230 nan 0.000 0.582 449 L N 2.751 123.969 121.223 -0.008 0.000 4.269 449 L HA 0.073 4.415 4.340 0.003 0.000 0.423 449 L C 0.606 177.471 176.870 -0.008 0.000 1.158 449 L CA 0.062 54.897 54.840 -0.009 0.000 1.472 449 L CB -0.608 41.447 42.059 -0.008 0.000 1.521 449 L HN 0.709 nan 8.230 nan 0.000 0.603 463 S N -0.931 114.768 115.700 -0.002 0.000 2.634 463 S HA 0.417 4.889 4.470 0.003 0.000 0.261 463 S C 0.404 175.002 174.600 -0.003 0.000 1.271 463 S CA 0.246 58.445 58.200 -0.001 0.000 0.985 463 S CB 0.924 64.124 63.200 -0.001 0.000 0.968 463 S HN 0.747 nan 8.310 nan 0.000 0.568 464 D N 1.349 121.748 120.400 -0.001 0.000 2.087 464 D HA -0.059 4.583 4.640 0.003 0.000 0.192 464 D C 2.227 178.521 176.300 -0.009 0.000 0.993 464 D CA 2.086 56.083 54.000 -0.004 0.000 0.828 464 D CB -1.002 39.797 40.800 -0.002 0.000 0.968 464 D HN 0.738 nan 8.370 nan 0.000 0.448 465 A N 0.922 123.737 122.820 -0.008 0.000 2.076 465 A HA -0.188 4.134 4.320 0.003 0.000 0.220 465 A C 1.897 179.475 177.584 -0.010 0.000 1.160 465 A CA 1.336 53.367 52.037 -0.010 0.000 0.653 465 A CB -0.272 18.723 19.000 -0.008 0.000 0.801 465 A HN 0.080 nan 8.150 nan 0.000 0.455 466 E N 0.011 120.206 120.200 -0.009 0.000 2.112 466 E HA -0.065 4.287 4.350 0.003 0.000 0.190 466 E C 2.018 178.611 176.600 -0.012 0.000 0.979 466 E CA 0.680 57.074 56.400 -0.009 0.000 0.814 466 E CB -0.335 29.361 29.700 -0.007 0.000 0.762 466 E HN 0.652 nan 8.360 nan 0.000 0.460 467 I N 1.285 121.847 120.570 -0.014 0.000 2.202 467 I HA -0.207 3.965 4.170 0.003 0.000 0.242 467 I C 2.304 178.409 176.117 -0.021 0.000 1.091 467 I CA 0.803 62.092 61.300 -0.018 0.000 1.368 467 I CB -0.797 37.192 38.000 -0.019 0.000 1.058 467 I HN 0.052 nan 8.210 nan 0.000 0.410 468 I N 0.918 121.476 120.570 -0.019 0.000 2.151 468 I HA -0.319 3.853 4.170 0.003 0.000 0.243 468 I C 2.631 178.739 176.117 -0.015 0.000 1.080 468 I CA 1.615 62.904 61.300 -0.020 0.000 1.339 468 I CB -1.471 36.518 38.000 -0.018 0.000 1.039 468 I HN 0.397 nan 8.210 nan 0.000 0.409 469 Q N 0.300 120.093 119.800 -0.012 0.000 2.096 469 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 469 Q C 2.466 178.461 176.000 -0.008 0.000 0.982 469 Q CA 1.507 57.305 55.803 -0.008 0.000 0.850 469 Q CB -0.067 28.666 28.738 -0.007 0.000 0.901 469 Q HN 0.528 nan 8.270 nan 0.000 0.422 470 L N -0.612 120.604 121.223 -0.012 0.000 2.027 470 L HA -0.163 4.179 4.340 0.003 0.000 0.206 470 L C 2.397 179.258 176.870 -0.016 0.000 1.074 470 L CA 0.723 55.555 54.840 -0.013 0.000 0.745 470 L CB -0.658 41.391 42.059 -0.018 0.000 0.898 470 L HN 0.076 nan 8.230 nan 0.000 0.433 471 V N 0.307 120.206 119.914 -0.025 0.000 2.261 471 V HA -0.263 3.859 4.120 0.003 0.000 0.246 471 V C 2.174 178.261 176.094 -0.013 0.000 1.047 471 V CA 1.939 64.217 62.300 -0.037 0.000 1.015 471 V CB -0.720 31.073 31.823 -0.051 0.000 0.642 471 V HN 0.476 nan 8.190 nan 0.000 0.446 472 N N 0.147 118.848 118.700 0.000 0.000 2.381 472 N HA -0.058 4.684 4.740 0.003 0.000 0.182 472 N C 1.645 177.176 175.510 0.034 0.000 1.025 472 N CA 1.403 54.468 53.050 0.024 0.000 0.888 472 N CB -0.249 38.245 38.487 0.012 0.000 0.965 472 N HN 0.543 nan 8.380 nan 0.000 0.438 473 A N 0.919 123.751 122.820 0.020 0.000 1.887 473 A HA 0.034 4.356 4.320 0.003 0.000 0.212 473 A C 1.821 179.424 177.584 0.032 0.000 1.198 473 A CA 0.866 52.915 52.037 0.019 0.000 0.628 473 A CB -0.001 19.003 19.000 0.007 0.000 0.847 473 A HN 0.168 nan 8.150 nan 0.000 0.449 474 K N -1.062 119.356 120.400 0.030 0.000 2.404 474 K HA 0.073 4.395 4.320 0.003 0.000 0.194 474 K C 0.035 176.690 176.600 0.091 0.000 1.023 474 K CA 0.351 56.661 56.287 0.038 0.000 1.094 474 K CB 0.027 32.531 32.500 0.006 0.000 0.841 474 K HN 0.628 nan 8.250 nan 0.000 0.523 475 H N 0.818 119.868 119.070 -0.032 0.000 2.770 475 H HA -0.167 4.391 4.556 0.003 0.000 0.309 475 H C -0.817 174.478 175.328 -0.055 0.000 1.206 475 H CA -0.020 56.006 56.048 -0.035 0.000 1.147 475 H CB -1.340 28.407 29.762 -0.025 0.000 1.422 475 H HN 0.203 nan 8.280 nan 0.000 0.420 476 I N 2.459 122.936 120.570 -0.155 0.000 2.452 476 I HA 0.087 4.259 4.170 0.003 0.000 0.287 476 I C -1.662 174.266 176.117 -0.315 0.000 1.079 476 I CA -1.515 59.656 61.300 -0.215 0.000 1.387 476 I CB 0.745 38.660 38.000 -0.141 0.000 1.404 476 I HN 0.127 nan 8.210 nan 0.000 0.522 477 P HA 0.004 nan 4.420 nan 0.000 0.266 477 P C 0.432 177.485 177.300 -0.412 0.000 1.195 477 P CA -0.005 62.808 63.100 -0.478 0.000 0.768 477 P CB 0.924 32.182 31.700 -0.736 0.000 0.838 478 A N 3.604 126.294 122.820 -0.218 0.000 1.948 478 A HA -0.242 4.080 4.320 0.003 0.000 0.220 478 A C 1.769 179.320 177.584 -0.055 0.000 1.177 478 A CA 1.903 53.878 52.037 -0.103 0.000 0.636 478 A CB -1.812 17.175 19.000 -0.023 0.000 0.815 478 A HN 0.776 nan 8.150 nan 0.000 0.449 479 Y N -1.300 118.979 120.300 -0.035 0.000 2.497 479 Y HA 0.030 4.582 4.550 0.004 0.000 0.292 479 Y C 1.678 177.572 175.900 -0.012 0.000 1.137 479 Y CA 0.983 59.072 58.100 -0.019 0.000 1.285 479 Y CB -0.203 38.249 38.460 -0.014 0.000 0.991 479 Y HN 0.038 nan 8.280 nan 0.000 0.556 480 K N 1.248 121.498 120.400 -0.250 0.000 2.296 480 K HA 0.063 4.385 4.320 0.003 0.000 0.200 480 K C 1.783 178.346 176.600 -0.062 0.000 1.048 480 K CA 0.555 56.744 56.287 -0.164 0.000 0.966 480 K CB -0.417 31.921 32.500 -0.270 0.000 0.754 480 K HN 0.505 nan 8.250 nan 0.000 0.466 481 L N 1.085 122.277 121.223 -0.053 0.000 2.351 481 L HA -0.214 4.128 4.340 0.003 0.000 0.220 481 L C 1.809 178.688 176.870 0.014 0.000 1.127 481 L CA 0.968 55.793 54.840 -0.024 0.000 0.786 481 L CB -0.363 41.682 42.059 -0.024 0.000 0.914 481 L HN 0.081 nan 8.230 nan 0.000 0.443 482 E N -0.346 119.883 120.200 0.048 0.000 2.051 482 E HA -0.123 4.229 4.350 0.003 0.000 0.189 482 E C 2.342 178.975 176.600 0.056 0.000 0.979 482 E CA 1.798 58.255 56.400 0.096 0.000 0.803 482 E CB -0.382 29.402 29.700 0.140 0.000 0.761 482 E HN 0.492 nan 8.360 nan 0.000 0.451 483 T N -1.007 113.570 114.554 0.039 0.000 2.978 483 T HA 0.031 4.383 4.350 0.003 0.000 0.262 483 T C 2.012 176.709 174.700 -0.005 0.000 1.063 483 T CA 0.442 62.553 62.100 0.018 0.000 1.140 483 T CB -0.324 68.558 68.868 0.023 0.000 0.886 483 T HN 0.043 nan 8.240 nan 0.000 0.470 484 L N 0.542 121.756 121.223 -0.015 0.000 1.961 484 L HA 0.196 4.538 4.340 0.003 0.000 0.210 484 L C 1.367 178.224 176.870 -0.022 0.000 1.072 484 L CA 1.276 56.101 54.840 -0.025 0.000 0.749 484 L CB -0.307 41.729 42.059 -0.038 0.000 0.889 484 L HN 0.262 nan 8.230 nan 0.000 0.432 485 I N -0.866 119.692 120.570 -0.020 0.000 3.360 485 I HA -0.083 4.089 4.170 0.003 0.000 0.249 485 I C 1.157 177.253 176.117 -0.035 0.000 1.216 485 I CA 0.267 61.553 61.300 -0.022 0.000 0.905 485 I CB 0.216 38.207 38.000 -0.015 0.000 1.618 485 I HN 0.193 nan 8.210 nan 0.000 0.853 486 E N -0.439 119.735 120.200 -0.043 0.000 2.364 486 E HA 0.033 4.385 4.350 0.003 0.000 0.203 486 E C 0.543 177.078 176.600 -0.108 0.000 0.888 486 E CA 0.125 56.487 56.400 -0.064 0.000 0.989 486 E CB 0.583 30.257 29.700 -0.043 0.000 0.985 486 E HN 0.679 nan 8.360 nan 0.000 0.499 487 T N -1.708 112.797 114.554 -0.081 0.000 2.867 487 T HA 0.182 4.534 4.350 0.003 0.000 0.286 487 T C 0.607 175.249 174.700 -0.096 0.000 1.022 487 T CA -0.117 61.930 62.100 -0.088 0.000 0.933 487 T CB 1.098 69.960 68.868 -0.009 0.000 1.280 487 T HN 0.060 nan 8.240 nan 0.000 0.566 488 H N -1.522 117.570 119.070 0.036 0.000 2.373 488 H HA 0.345 4.903 4.556 0.003 0.000 0.290 488 H C 2.005 177.301 175.328 -0.054 0.000 0.989 488 H CA 0.251 56.312 56.048 0.022 0.000 1.250 488 H CB 0.374 30.200 29.762 0.106 0.000 1.477 488 H HN 0.731 nan 8.280 nan 0.000 0.551 489 E N 1.445 121.738 120.200 0.156 0.000 2.204 489 E HA -0.187 4.165 4.350 0.003 0.000 0.195 489 E C 2.118 178.762 176.600 0.074 0.000 0.990 489 E CA 0.694 57.141 56.400 0.078 0.000 0.821 489 E CB 0.223 30.036 29.700 0.189 0.000 0.750 489 E HN 0.249 nan 8.360 nan 0.000 0.477 490 R N -0.650 119.891 120.500 0.069 0.000 2.153 490 R HA -0.026 4.316 4.340 0.003 0.000 0.218 490 R C 2.226 178.541 176.300 0.025 0.000 1.072 490 R CA 0.978 57.112 56.100 0.057 0.000 0.990 490 R CB -0.149 30.176 30.300 0.041 0.000 0.889 490 R HN 0.200 nan 8.270 nan 0.000 0.452 491 G N -0.197 108.611 108.800 0.013 0.000 2.421 491 G HA2 -0.153 3.809 3.960 0.003 0.000 0.217 491 G HA3 -0.153 3.809 3.960 0.003 0.000 0.217 491 G C 1.294 176.172 174.900 -0.037 0.000 1.143 491 G CA 0.578 45.676 45.100 -0.003 0.000 0.784 491 G HN 0.167 nan 8.290 nan 0.000 0.541 492 V N 0.702 120.569 119.914 -0.079 0.000 2.307 492 V HA -0.149 3.973 4.120 0.003 0.000 0.245 492 V C 2.970 179.017 176.094 -0.079 0.000 1.045 492 V CA 2.106 64.337 62.300 -0.116 0.000 1.024 492 V CB -0.441 31.232 31.823 -0.251 0.000 0.651 492 V HN 0.446 nan 8.190 nan 0.000 0.449 493 S N -0.490 115.207 115.700 -0.005 0.000 2.383 493 S HA -0.147 4.325 4.470 0.003 0.000 0.229 493 S C 1.883 176.428 174.600 -0.091 0.000 1.030 493 S CA 1.656 59.819 58.200 -0.061 0.000 1.002 493 S CB -0.356 62.916 63.200 0.120 0.000 0.829 493 S HN 0.516 nan 8.310 nan 0.000 0.467 494 I N 0.592 121.132 120.570 -0.049 0.000 2.353 494 I HA -0.078 4.094 4.170 0.003 0.000 0.248 494 I C 2.676 178.755 176.117 -0.062 0.000 1.119 494 I CA 0.990 62.261 61.300 -0.048 0.000 1.417 494 I CB -0.252 37.730 38.000 -0.030 0.000 1.078 494 I HN 0.261 nan 8.210 nan 0.000 0.421 495 R N 1.162 121.622 120.500 -0.066 0.000 2.081 495 R HA -0.149 4.193 4.340 0.003 0.000 0.235 495 R C 2.422 178.674 176.300 -0.080 0.000 1.131 495 R CA 1.413 57.476 56.100 -0.061 0.000 0.960 495 R CB -0.064 30.207 30.300 -0.049 0.000 0.856 495 R HN 0.219 nan 8.270 nan 0.000 0.436 496 R N 0.040 120.466 120.500 -0.124 0.000 2.073 496 R HA -0.144 4.198 4.340 0.003 0.000 0.234 496 R C 2.509 178.735 176.300 -0.123 0.000 1.134 496 R CA 2.066 58.074 56.100 -0.154 0.000 0.952 496 R CB -0.291 29.843 30.300 -0.277 0.000 0.850 496 R HN 0.409 nan 8.270 nan 0.000 0.433 497 Q N 0.502 120.233 119.800 -0.115 0.000 2.096 497 Q HA -0.155 4.187 4.340 0.003 0.000 0.204 497 Q C 2.267 178.231 176.000 -0.060 0.000 0.982 497 Q CA 1.318 57.071 55.803 -0.084 0.000 0.850 497 Q CB -0.173 28.524 28.738 -0.069 0.000 0.901 497 Q HN 0.360 nan 8.270 nan 0.000 0.422 498 L N 0.055 121.246 121.223 -0.054 0.000 2.017 498 L HA -0.210 4.132 4.340 0.003 0.000 0.208 498 L C 2.385 179.235 176.870 -0.035 0.000 1.073 498 L CA 0.654 55.470 54.840 -0.039 0.000 0.745 498 L CB -0.411 41.625 42.059 -0.038 0.000 0.894 498 L HN 0.254 nan 8.230 nan 0.000 0.432 499 L N -0.670 120.528 121.223 -0.042 0.000 2.083 499 L HA -0.163 4.179 4.340 0.003 0.000 0.209 499 L C 2.578 179.426 176.870 -0.037 0.000 1.083 499 L CA 1.626 56.445 54.840 -0.035 0.000 0.752 499 L CB -0.438 41.596 42.059 -0.041 0.000 0.899 499 L HN 0.080 nan 8.230 nan 0.000 0.433 500 S N -0.413 115.257 115.700 -0.050 0.000 2.420 500 S HA -0.212 4.260 4.470 0.003 0.000 0.237 500 S C 1.792 176.372 174.600 -0.033 0.000 1.023 500 S CA 1.474 59.645 58.200 -0.048 0.000 0.991 500 S CB -0.318 62.845 63.200 -0.062 0.000 0.792 500 S HN 0.499 nan 8.310 nan 0.000 0.488 501 K N 0.655 121.038 120.400 -0.028 0.000 2.418 501 K HA 0.099 4.421 4.320 0.003 0.000 0.195 501 K C 1.196 177.789 176.600 -0.013 0.000 1.035 501 K CA 0.550 56.825 56.287 -0.019 0.000 1.003 501 K CB 0.095 32.585 32.500 -0.017 0.000 0.793 501 K HN 0.218 nan 8.250 nan 0.000 0.494 502 K N 0.722 121.115 120.400 -0.012 0.000 2.397 502 K HA 0.203 4.525 4.320 0.003 0.000 0.202 502 K C -0.225 176.371 176.600 -0.007 0.000 1.022 502 K CA 0.024 56.308 56.287 -0.006 0.000 1.141 502 K CB 0.373 32.872 32.500 -0.002 0.000 0.857 502 K HN 0.010 nan 8.250 nan 0.000 0.514 503 L N 0.281 121.497 121.223 -0.011 0.000 2.342 503 L HA 0.200 4.542 4.340 0.003 0.000 0.271 503 L C 1.451 178.315 176.870 -0.009 0.000 1.008 503 L CA -0.534 54.300 54.840 -0.011 0.000 0.818 503 L CB 1.911 43.960 42.059 -0.016 0.000 1.296 503 L HN 0.016 nan 8.230 nan 0.000 0.427 504 S N -0.341 115.355 115.700 -0.006 0.000 2.447 504 S HA -0.090 4.382 4.470 0.003 0.000 0.233 504 S C 0.585 175.182 174.600 -0.005 0.000 1.006 504 S CA 0.685 58.882 58.200 -0.005 0.000 0.957 504 S CB -0.114 63.084 63.200 -0.002 0.000 0.773 504 S HN 0.647 nan 8.310 nan 0.000 0.507 505 E N 1.104 121.300 120.200 -0.007 0.000 2.731 505 E HA 0.424 4.776 4.350 0.003 0.000 0.248 505 E C -2.504 174.087 176.600 -0.014 0.000 1.084 505 E CA -2.244 54.152 56.400 -0.007 0.000 0.776 505 E CB 1.474 31.173 29.700 -0.001 0.000 1.404 505 E HN 0.014 nan 8.360 nan 0.000 0.395 506 P HA -0.125 nan 4.420 nan 0.000 0.222 506 P C 0.830 178.106 177.300 -0.041 0.000 1.142 506 P CA 0.783 63.865 63.100 -0.030 0.000 0.788 506 P CB 0.365 32.049 31.700 -0.028 0.000 0.767 507 S N -1.769 113.910 115.700 -0.034 0.000 2.631 507 S HA 0.067 4.539 4.470 0.003 0.000 0.217 507 S C 1.738 176.312 174.600 -0.043 0.000 0.958 507 S CA 0.131 58.303 58.200 -0.046 0.000 0.920 507 S CB -0.830 62.351 63.200 -0.032 0.000 0.776 507 S HN 0.007 nan 8.310 nan 0.000 0.517 508 S N 1.756 117.438 115.700 -0.030 0.000 2.353 508 S HA -0.051 4.421 4.470 0.003 0.000 0.222 508 S C 1.307 175.892 174.600 -0.025 0.000 1.035 508 S CA 1.105 59.296 58.200 -0.014 0.000 1.025 508 S CB -0.294 62.898 63.200 -0.014 0.000 0.902 508 S HN 0.428 nan 8.310 nan 0.000 0.440 509 L N 2.133 123.319 121.223 -0.061 0.000 2.622 509 L HA 0.119 4.461 4.340 0.003 0.000 0.233 509 L C 2.139 178.935 176.870 -0.123 0.000 1.156 509 L CA 0.849 55.638 54.840 -0.085 0.000 0.866 509 L CB -1.204 40.784 42.059 -0.117 0.000 0.980 509 L HN 0.340 nan 8.230 nan 0.000 0.448 510 Q N -0.628 119.073 119.800 -0.166 0.000 2.112 510 Q HA -0.230 4.112 4.340 0.003 0.000 0.206 510 Q C 1.188 176.933 176.000 -0.426 0.000 0.987 510 Q CA 1.921 57.523 55.803 -0.333 0.000 0.858 510 Q CB -0.048 28.394 28.738 -0.493 0.000 0.905 510 Q HN 0.560 nan 8.270 nan 0.000 0.420 511 Y N -0.481 119.809 120.300 -0.016 0.000 2.461 511 Y HA 0.123 4.675 4.550 0.003 0.000 0.277 511 Y C 0.019 175.894 175.900 -0.042 0.000 1.182 511 Y CA -0.641 57.449 58.100 -0.017 0.000 1.276 511 Y CB 0.621 39.072 38.460 -0.015 0.000 1.087 511 Y HN 0.089 nan 8.280 nan 0.000 0.519 512 L N 4.464 125.703 121.223 0.026 0.000 2.282 512 L HA 0.429 4.771 4.340 0.003 0.000 0.287 512 L C -2.421 174.408 176.870 -0.067 0.000 1.075 512 L CA -2.538 52.277 54.840 -0.042 0.000 0.839 512 L CB 0.136 42.162 42.059 -0.054 0.000 1.219 512 L HN -0.177 nan 8.230 nan 0.000 0.434 513 P HA 0.059 nan 4.420 nan 0.000 0.269 513 P C -0.911 176.244 177.300 -0.242 0.000 1.215 513 P CA 0.333 63.277 63.100 -0.260 0.000 0.780 513 P CB 0.503 31.869 31.700 -0.557 0.000 0.898 514 Y N -1.178 119.073 120.300 -0.083 0.000 2.580 514 Y HA 0.393 4.945 4.550 0.003 0.000 0.290 514 Y C 0.676 176.851 175.900 0.458 0.000 0.981 514 Y CA -0.744 57.499 58.100 0.238 0.000 1.120 514 Y CB 0.037 38.581 38.460 0.141 0.000 1.415 514 Y HN 0.010 nan 8.280 nan 0.000 0.588 515 R N 2.752 122.992 120.500 -0.432 0.000 2.539 515 R HA 0.125 4.467 4.340 0.003 0.000 0.275 515 R C -0.364 175.972 176.300 0.060 0.000 1.077 515 R CA 0.680 56.591 56.100 -0.314 0.000 1.097 515 R CB 0.164 30.197 30.300 -0.445 0.000 1.018 515 R HN 0.342 nan 8.270 nan 0.000 0.483 516 D N -0.084 120.350 120.400 0.056 0.000 3.059 516 D HA -0.266 4.376 4.640 0.003 0.000 0.220 516 D C -0.716 175.594 176.300 0.017 0.000 1.169 516 D CA 1.246 55.273 54.000 0.045 0.000 0.902 516 D CB -1.367 39.447 40.800 0.023 0.000 1.116 516 D HN 0.443 nan 8.370 nan 0.000 0.417 517 Y N 1.239 121.475 120.300 -0.107 0.000 2.352 517 Y HA 0.384 4.936 4.550 0.003 0.000 0.326 517 Y C 0.568 176.227 175.900 -0.403 0.000 1.166 517 Y CA -1.014 56.850 58.100 -0.394 0.000 1.182 517 Y CB 0.887 38.936 38.460 -0.686 0.000 1.216 517 Y HN -0.244 nan 8.280 nan 0.000 0.474 518 N N 4.412 122.403 118.700 -1.182 0.000 2.807 518 N HA 0.004 4.746 4.740 0.003 0.000 0.259 518 N C -0.445 174.708 175.510 -0.596 0.000 1.149 518 N CA 0.339 52.962 53.050 -0.711 0.000 1.042 518 N CB -0.550 37.572 38.487 -0.607 0.000 1.367 518 N HN 0.695 nan 8.380 nan 0.000 0.516 519 Y N 0.138 120.406 120.300 -0.054 0.000 2.616 519 Y HA -0.120 4.432 4.550 0.003 0.000 0.296 519 Y C 2.396 178.161 175.900 -0.225 0.000 1.154 519 Y CA 0.593 58.688 58.100 -0.009 0.000 1.325 519 Y CB 0.041 38.497 38.460 -0.007 0.000 1.007 519 Y HN 0.498 nan 8.280 nan 0.000 0.542 520 S N -0.455 115.245 115.700 0.001 0.000 2.382 520 S HA -0.164 4.308 4.470 0.003 0.000 0.228 520 S C 1.772 176.375 174.600 0.005 0.000 1.027 520 S CA 1.063 59.290 58.200 0.046 0.000 0.991 520 S CB -0.587 62.699 63.200 0.143 0.000 0.823 520 S HN 0.261 nan 8.310 nan 0.000 0.469 521 L N 1.392 122.598 121.223 -0.030 0.000 2.109 521 L HA 0.134 4.476 4.340 0.003 0.000 0.207 521 L C 2.658 179.532 176.870 0.006 0.000 1.086 521 L CA 0.715 55.542 54.840 -0.022 0.000 0.760 521 L CB -1.185 40.837 42.059 -0.062 0.000 0.910 521 L HN 0.225 nan 8.230 nan 0.000 0.437 522 V N -1.442 118.493 119.914 0.034 0.000 2.244 522 V HA -0.162 3.960 4.120 0.003 0.000 0.244 522 V C 1.381 177.501 176.094 0.044 0.000 1.042 522 V CA 0.439 62.785 62.300 0.077 0.000 1.006 522 V CB -0.407 31.529 31.823 0.188 0.000 0.641 522 V HN 0.253 nan 8.190 nan 0.000 0.446 523 M N 0.855 120.454 119.600 -0.001 0.000 2.286 523 M HA 0.239 4.721 4.480 0.003 0.000 0.365 523 M C 1.245 177.564 176.300 0.033 0.000 1.443 523 M CA 1.170 56.464 55.300 -0.010 0.000 0.951 523 M CB -0.775 31.752 32.600 -0.120 0.000 1.961 523 M HN 0.518 nan 8.290 nan 0.000 0.468 524 G N 2.480 111.305 108.800 0.042 0.000 2.155 524 G HA2 -0.158 3.804 3.960 0.003 0.000 0.257 524 G HA3 -0.158 3.804 3.960 0.003 0.000 0.257 524 G C 0.537 175.454 174.900 0.028 0.000 0.983 524 G CA 0.577 45.702 45.100 0.041 0.000 0.676 524 G HN 1.214 nan 8.290 nan 0.000 0.528 525 A N -2.753 120.082 122.820 0.025 0.000 1.757 525 A HA 0.497 4.819 4.320 0.003 0.000 0.205 525 A C 1.712 179.307 177.584 0.017 0.000 1.791 525 A CA 1.667 53.715 52.037 0.019 0.000 1.282 525 A CB -0.125 18.886 19.000 0.018 0.000 1.297 525 A HN 0.900 nan 8.150 nan 0.000 0.422 526 C N -1.218 118.098 119.300 0.026 0.000 3.449 526 C HA 0.594 5.056 4.460 0.003 0.000 0.404 526 C C 0.524 175.532 174.990 0.030 0.000 1.383 526 C CA -0.112 58.923 59.018 0.027 0.000 1.936 526 C CB -0.575 27.186 27.740 0.036 0.000 2.738 526 C HN 0.682 nan 8.230 nan 0.000 0.663 527 C N 0.840 120.162 119.300 0.036 0.000 3.307 527 C HA 0.611 5.073 4.460 0.003 0.000 0.333 527 C C -1.927 173.083 174.990 0.033 0.000 1.291 527 C CA -0.235 58.804 59.018 0.035 0.000 1.273 527 C CB 1.131 28.901 27.740 0.051 0.000 1.580 527 C HN 0.516 nan 8.230 nan 0.000 0.481 528 E N 1.537 121.749 120.200 0.019 0.000 2.378 528 E HA 0.544 4.896 4.350 0.003 0.000 0.265 528 E C -0.389 176.227 176.600 0.027 0.000 0.932 528 E CA -0.439 55.970 56.400 0.016 0.000 0.795 528 E CB 0.596 30.277 29.700 -0.031 0.000 1.296 528 E HN 0.602 nan 8.360 nan 0.000 0.438 529 N N -0.682 118.047 118.700 0.048 0.000 2.714 529 N HA -0.148 4.594 4.740 0.003 0.000 0.252 529 N C -0.988 174.541 175.510 0.031 0.000 1.014 529 N CA 0.443 53.524 53.050 0.053 0.000 0.735 529 N CB -1.677 36.839 38.487 0.049 0.000 0.924 529 N HN 0.198 nan 8.380 nan 0.000 0.540 530 V N 1.119 121.052 119.914 0.033 0.000 2.529 530 V HA 0.035 4.157 4.120 0.003 0.000 0.292 530 V C 1.872 177.971 176.094 0.008 0.000 1.028 530 V CA 0.366 62.691 62.300 0.042 0.000 1.074 530 V CB 0.521 32.396 31.823 0.087 0.000 0.958 530 V HN 0.440 nan 8.190 nan 0.000 0.481 531 I N 1.604 122.188 120.570 0.023 0.000 4.050 531 I HA 0.762 4.934 4.170 0.003 0.000 0.327 531 I C 0.642 176.773 176.117 0.024 0.000 1.473 531 I CA 0.259 61.550 61.300 -0.016 0.000 1.124 531 I CB 0.404 38.379 38.000 -0.041 0.000 1.129 531 I HN 0.745 nan 8.210 nan 0.000 0.428 532 G N 1.684 110.567 108.800 0.138 0.000 2.291 532 G HA2 0.147 4.109 3.960 0.003 0.000 0.249 532 G HA3 0.147 4.109 3.960 0.003 0.000 0.249 532 G C -1.774 173.221 174.900 0.159 0.000 1.340 532 G CA -0.242 44.981 45.100 0.205 0.000 1.017 532 G HN 0.499 nan 8.290 nan 0.000 0.470 533 Y N -2.458 117.829 120.300 -0.021 0.000 2.571 533 Y HA 0.858 5.410 4.550 0.003 0.000 0.341 533 Y C -0.630 175.232 175.900 -0.064 0.000 1.076 533 Y CA -1.781 56.230 58.100 -0.149 0.000 1.029 533 Y CB 1.869 40.070 38.460 -0.432 0.000 1.308 533 Y HN 0.829 nan 8.280 nan 0.000 0.461 534 M N 4.174 123.837 119.600 0.105 0.000 2.101 534 M HA 0.613 5.095 4.480 0.003 0.000 0.340 534 M C -2.998 173.392 176.300 0.150 0.000 1.057 534 M CA -2.679 52.659 55.300 0.063 0.000 0.984 534 M CB 0.950 33.572 32.600 0.036 0.000 1.560 534 M HN 0.498 nan 8.290 nan 0.000 0.435 535 P HA 0.358 nan 4.420 nan 0.000 0.287 535 P C -1.264 176.089 177.300 0.088 0.000 1.294 535 P CA -0.256 62.941 63.100 0.163 0.000 0.776 535 P CB 0.413 32.216 31.700 0.172 0.000 0.889 536 I N 5.102 125.716 120.570 0.074 0.000 2.362 536 I HA 0.300 4.473 4.170 0.003 0.000 0.289 536 I C -2.138 174.005 176.117 0.044 0.000 0.994 536 I CA -3.185 58.145 61.300 0.050 0.000 1.158 536 I CB 0.881 38.907 38.000 0.043 0.000 1.315 536 I HN 0.151 nan 8.210 nan 0.000 0.451 537 P HA 0.084 nan 4.420 nan 0.000 0.264 537 P C -0.521 176.796 177.300 0.028 0.000 1.183 537 P CA 0.022 63.141 63.100 0.031 0.000 0.763 537 P CB 0.595 32.310 31.700 0.025 0.000 0.807 538 V N 3.557 123.487 119.914 0.027 0.000 2.357 538 V HA 0.612 4.734 4.120 0.003 0.000 0.284 538 V C 0.809 176.916 176.094 0.022 0.000 1.018 538 V CA -0.248 62.067 62.300 0.024 0.000 0.841 538 V CB 1.378 33.215 31.823 0.023 0.000 0.991 538 V HN 0.760 nan 8.190 nan 0.000 0.437 539 G N 2.638 111.451 108.800 0.021 0.000 2.552 539 G HA2 0.665 4.627 3.960 0.003 0.000 0.324 539 G HA3 0.665 4.627 3.960 0.003 0.000 0.324 539 G C -1.270 173.643 174.900 0.021 0.000 1.217 539 G CA -0.688 44.424 45.100 0.020 0.000 0.989 539 G HN 0.659 nan 8.290 nan 0.000 0.490 540 V N -0.384 119.543 119.914 0.022 0.000 2.588 540 V HA 0.794 4.916 4.120 0.003 0.000 0.304 540 V C -0.388 175.722 176.094 0.026 0.000 1.042 540 V CA -0.437 61.878 62.300 0.025 0.000 0.877 540 V CB 1.387 33.225 31.823 0.026 0.000 0.996 540 V HN 1.323 nan 8.190 nan 0.000 0.425 541 A N 4.552 127.390 122.820 0.030 0.000 2.343 541 A HA 1.057 5.379 4.320 0.003 0.000 0.316 541 A C 0.158 177.767 177.584 0.041 0.000 1.104 541 A CA 0.185 52.241 52.037 0.031 0.000 0.768 541 A CB 1.444 20.461 19.000 0.028 0.000 1.213 541 A HN 2.257 nan 8.150 nan 0.000 0.456 542 G N 1.478 110.301 108.800 0.039 0.000 2.359 542 G HA2 0.447 4.409 3.960 0.003 0.000 0.293 542 G HA3 0.447 4.409 3.960 0.003 0.000 0.293 542 G C -3.372 171.548 174.900 0.034 0.000 1.300 542 G CA -0.307 44.821 45.100 0.047 0.000 0.888 542 G HN 0.746 nan 8.290 nan 0.000 0.541 543 P HA 0.474 nan 4.420 nan 0.000 0.274 543 P C -0.833 176.505 177.300 0.062 0.000 1.231 543 P CA -0.276 62.851 63.100 0.044 0.000 0.790 543 P CB 1.728 33.438 31.700 0.017 0.000 0.951 544 L N 3.826 125.115 121.223 0.109 0.000 2.276 544 L HA 0.314 4.656 4.340 0.003 0.000 0.286 544 L C -0.693 176.270 176.870 0.155 0.000 1.024 544 L CA -0.511 54.407 54.840 0.129 0.000 0.826 544 L CB 0.163 42.318 42.059 0.160 0.000 1.211 544 L HN 0.350 nan 8.230 nan 0.000 0.422 545 C N 6.288 125.645 119.300 0.094 0.000 2.289 545 C HA 0.542 5.004 4.460 0.003 0.000 0.340 545 C C -0.025 175.028 174.990 0.105 0.000 1.152 545 C CA -0.629 58.433 59.018 0.074 0.000 1.650 545 C CB -1.092 26.671 27.740 0.037 0.000 2.203 545 C HN 0.681 nan 8.230 nan 0.000 0.511 546 L N 4.277 125.603 121.223 0.171 0.000 2.406 546 L HA 0.468 4.810 4.340 0.003 0.000 0.272 546 L C -0.128 176.851 176.870 0.181 0.000 0.980 546 L CA 0.535 55.487 54.840 0.186 0.000 0.831 546 L CB 0.868 43.075 42.059 0.247 0.000 1.253 546 L HN 0.681 nan 8.230 nan 0.000 0.406 547 D N 4.163 124.629 120.400 0.109 0.000 2.708 547 D HA -0.244 4.398 4.640 0.003 0.000 0.236 547 D C 0.236 176.573 176.300 0.061 0.000 1.146 547 D CA 1.262 55.313 54.000 0.086 0.000 0.662 547 D CB -0.476 40.386 40.800 0.103 0.000 1.059 547 D HN 0.983 nan 8.370 nan 0.000 0.428 548 E N -2.245 117.978 120.200 0.039 0.000 3.286 548 E HA -0.264 4.088 4.350 0.003 0.000 0.292 548 E C 0.146 176.727 176.600 -0.033 0.000 0.928 548 E CA 1.237 57.641 56.400 0.006 0.000 0.982 548 E CB -0.520 29.183 29.700 0.006 0.000 1.500 548 E HN 0.525 nan 8.360 nan 0.000 0.441 549 K N 0.171 120.538 120.400 -0.055 0.000 2.346 549 K HA 0.553 4.875 4.320 0.003 0.000 0.238 549 K C -0.416 176.019 176.600 -0.275 0.000 1.039 549 K CA -0.770 55.385 56.287 -0.220 0.000 0.861 549 K CB 1.649 33.921 32.500 -0.380 0.000 1.278 549 K HN -0.054 nan 8.250 nan 0.000 0.460 550 E N 1.114 121.051 120.200 -0.438 0.000 2.199 550 E HA 0.354 4.706 4.350 0.003 0.000 0.265 550 E C -1.383 174.940 176.600 -0.462 0.000 0.882 550 E CA -0.497 55.729 56.400 -0.291 0.000 0.759 550 E CB 1.358 30.970 29.700 -0.147 0.000 1.148 550 E HN 0.258 nan 8.360 nan 0.000 0.412 551 F N 1.339 121.290 119.950 0.002 0.000 2.532 551 F HA 0.269 4.798 4.527 0.004 0.000 0.321 551 F C 0.305 176.106 175.800 0.002 0.000 1.089 551 F CA -1.005 56.996 58.000 0.002 0.000 0.926 551 F CB 1.747 40.749 39.000 0.002 0.000 1.168 551 F HN 0.108 nan 8.300 nan 0.000 0.459 552 Q N 3.156 123.071 119.800 0.190 0.000 2.431 552 Q HA 0.337 4.679 4.340 0.003 0.000 0.249 552 Q C -0.796 175.268 176.000 0.107 0.000 1.025 552 Q CA -0.499 55.369 55.803 0.108 0.000 0.835 552 Q CB 1.850 30.626 28.738 0.065 0.000 1.207 552 Q HN 0.393 nan 8.270 nan 0.000 0.490 553 V N 5.733 125.699 119.914 0.086 0.000 2.408 553 V HA 0.217 4.339 4.120 0.003 0.000 0.267 553 V C -1.854 174.261 176.094 0.036 0.000 1.047 553 V CA -1.419 60.913 62.300 0.053 0.000 0.937 553 V CB 0.689 32.532 31.823 0.033 0.000 0.999 553 V HN 0.508 nan 8.190 nan 0.000 0.472 554 P HA 0.360 nan 4.420 nan 0.000 0.281 554 P C -0.915 176.399 177.300 0.023 0.000 1.252 554 P CA -0.305 62.810 63.100 0.025 0.000 0.778 554 P CB 0.954 32.668 31.700 0.022 0.000 0.895 555 M N 2.580 122.194 119.600 0.022 0.000 2.106 555 M HA 0.444 4.926 4.480 0.003 0.000 0.288 555 M C -0.400 175.913 176.300 0.023 0.000 0.941 555 M CA -0.644 54.668 55.300 0.021 0.000 0.934 555 M CB 2.441 35.050 32.600 0.015 0.000 1.551 555 M HN 0.278 nan 8.290 nan 0.000 0.437 556 A N 2.645 125.481 122.820 0.027 0.000 2.279 556 A HA 0.739 5.061 4.320 0.003 0.000 0.306 556 A C -0.138 177.460 177.584 0.024 0.000 1.300 556 A CA -0.183 51.871 52.037 0.028 0.000 0.925 556 A CB 0.508 19.528 19.000 0.034 0.000 1.152 556 A HN 0.753 nan 8.150 nan 0.000 0.544 557 T N 0.118 114.685 114.554 0.022 0.000 2.769 557 T HA 0.554 4.907 4.350 0.003 0.000 0.306 557 T C 0.406 175.117 174.700 0.017 0.000 1.400 557 T CA 0.384 62.494 62.100 0.018 0.000 1.007 557 T CB 1.415 70.291 68.868 0.014 0.000 1.392 557 T HN 1.035 nan 8.240 nan 0.000 0.500 558 T N -0.925 113.638 114.554 0.014 0.000 3.170 558 T HA 0.392 4.744 4.350 0.003 0.000 0.288 558 T C 0.128 174.834 174.700 0.010 0.000 0.992 558 T CA -0.316 61.791 62.100 0.012 0.000 0.909 558 T CB -0.039 68.835 68.868 0.011 0.000 1.133 558 T HN 0.559 nan 8.240 nan 0.000 0.530 559 E N 1.460 121.668 120.200 0.013 0.000 2.081 559 E HA 0.524 4.876 4.350 0.003 0.000 0.281 559 E C 0.529 177.139 176.600 0.016 0.000 0.986 559 E CA -0.802 55.607 56.400 0.014 0.000 0.796 559 E CB 0.559 30.271 29.700 0.020 0.000 1.085 559 E HN 0.493 nan 8.360 nan 0.000 0.398 560 G N 2.561 111.368 108.800 0.011 0.000 2.380 560 G HA2 0.067 4.029 3.960 0.003 0.000 0.242 560 G HA3 0.067 4.029 3.960 0.003 0.000 0.242 560 G C 0.548 175.456 174.900 0.013 0.000 1.298 560 G CA 0.023 45.129 45.100 0.010 0.000 0.878 560 G HN 0.942 nan 8.290 nan 0.000 0.542 561 C N 1.042 120.350 119.300 0.015 0.000 5.319 561 C HA -0.191 4.271 4.460 0.003 0.000 0.239 561 C C 2.272 177.280 174.990 0.030 0.000 1.472 561 C CA 0.503 59.531 59.018 0.017 0.000 1.403 561 C CB -2.125 25.621 27.740 0.009 0.000 2.126 561 C HN 0.852 nan 8.230 nan 0.000 0.613 562 L N 1.626 122.872 121.223 0.038 0.000 2.005 562 L HA -0.023 4.319 4.340 0.003 0.000 0.207 562 L C 2.312 179.212 176.870 0.050 0.000 1.072 562 L CA 2.676 57.552 54.840 0.060 0.000 0.744 562 L CB -0.701 41.390 42.059 0.053 0.000 0.895 562 L HN 0.309 nan 8.230 nan 0.000 0.433 563 V N 0.374 120.307 119.914 0.033 0.000 2.295 563 V HA -0.300 3.822 4.120 0.003 0.000 0.246 563 V C 2.837 178.948 176.094 0.028 0.000 1.049 563 V CA 1.702 64.018 62.300 0.027 0.000 1.024 563 V CB -1.549 30.288 31.823 0.022 0.000 0.648 563 V HN 0.629 nan 8.190 nan 0.000 0.447 564 A N 0.964 123.799 122.820 0.026 0.000 1.865 564 A HA -0.242 4.080 4.320 0.003 0.000 0.217 564 A C 2.568 180.167 177.584 0.026 0.000 1.191 564 A CA 2.639 54.690 52.037 0.022 0.000 0.623 564 A CB -0.933 18.077 19.000 0.017 0.000 0.826 564 A HN 0.696 nan 8.150 nan 0.000 0.444 565 S N -0.978 114.742 115.700 0.033 0.000 2.382 565 S HA -0.147 4.325 4.470 0.003 0.000 0.228 565 S C 1.817 176.447 174.600 0.050 0.000 1.027 565 S CA 1.905 60.127 58.200 0.037 0.000 0.991 565 S CB -1.214 62.009 63.200 0.039 0.000 0.823 565 S HN 0.501 nan 8.310 nan 0.000 0.469 566 T N 2.409 116.997 114.554 0.057 0.000 2.821 566 T HA -0.024 4.328 4.350 0.003 0.000 0.267 566 T C 1.812 176.532 174.700 0.035 0.000 1.046 566 T CA 1.468 63.597 62.100 0.050 0.000 1.139 566 T CB -0.671 68.218 68.868 0.034 0.000 0.871 566 T HN 0.523 nan 8.240 nan 0.000 0.454 567 N N 1.163 119.882 118.700 0.031 0.000 2.120 567 N HA -0.080 4.662 4.740 0.003 0.000 0.188 567 N C 1.915 177.440 175.510 0.025 0.000 1.024 567 N CA 1.166 54.232 53.050 0.027 0.000 0.852 567 N CB -0.184 38.317 38.487 0.023 0.000 1.003 567 N HN 0.305 nan 8.380 nan 0.000 0.424 568 R N -0.462 120.053 120.500 0.023 0.000 2.091 568 R HA -0.073 4.269 4.340 0.003 0.000 0.238 568 R C 2.098 178.410 176.300 0.021 0.000 1.136 568 R CA 1.691 57.803 56.100 0.020 0.000 0.959 568 R CB -0.733 29.577 30.300 0.017 0.000 0.856 568 R HN 0.324 nan 8.270 nan 0.000 0.437 569 G N 0.102 108.918 108.800 0.026 0.000 2.418 569 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 569 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 569 G C 1.538 176.451 174.900 0.022 0.000 1.158 569 G CA 0.945 46.060 45.100 0.025 0.000 0.771 569 G HN 0.441 nan 8.290 nan 0.000 0.545 570 C N -0.297 119.018 119.300 0.025 0.000 2.425 570 C HA 0.042 4.504 4.460 0.003 0.000 0.277 570 C C 2.828 177.833 174.990 0.025 0.000 1.280 570 C CA 0.955 59.989 59.018 0.028 0.000 1.744 570 C CB -0.816 26.945 27.740 0.034 0.000 1.989 570 C HN 0.575 nan 8.230 nan 0.000 0.491 571 R N 1.114 121.627 120.500 0.021 0.000 2.075 571 R HA -0.097 4.245 4.340 0.003 0.000 0.232 571 R C 2.237 178.547 176.300 0.015 0.000 1.126 571 R CA 1.679 57.790 56.100 0.017 0.000 0.963 571 R CB -0.401 29.908 30.300 0.015 0.000 0.858 571 R HN 0.456 nan 8.270 nan 0.000 0.435 572 A N 0.930 123.759 122.820 0.014 0.000 1.933 572 A HA -0.139 4.183 4.320 0.003 0.000 0.218 572 A C 2.136 179.727 177.584 0.012 0.000 1.175 572 A CA 1.441 53.486 52.037 0.012 0.000 0.628 572 A CB -0.479 18.527 19.000 0.010 0.000 0.814 572 A HN 0.384 nan 8.150 nan 0.000 0.444 573 I N -0.512 120.066 120.570 0.013 0.000 2.252 573 I HA -0.163 4.009 4.170 0.003 0.000 0.245 573 I C 2.720 178.847 176.117 0.018 0.000 1.102 573 I CA 1.007 62.315 61.300 0.013 0.000 1.385 573 I CB -0.634 37.375 38.000 0.015 0.000 1.064 573 I HN 0.393 nan 8.210 nan 0.000 0.414 574 G N 1.166 109.978 108.800 0.020 0.000 2.446 574 G HA2 -0.213 3.749 3.960 0.003 0.000 0.217 574 G HA3 -0.213 3.749 3.960 0.003 0.000 0.217 574 G C 1.643 176.552 174.900 0.015 0.000 1.168 574 G CA 0.515 45.626 45.100 0.018 0.000 0.771 574 G HN 0.291 nan 8.290 nan 0.000 0.551 575 L N 0.980 122.211 121.223 0.013 0.000 2.549 575 L HA 0.090 4.432 4.340 0.003 0.000 0.229 575 L C 2.578 179.456 176.870 0.014 0.000 1.158 575 L CA 0.467 55.315 54.840 0.012 0.000 0.842 575 L CB -0.026 42.040 42.059 0.011 0.000 0.952 575 L HN 0.347 nan 8.230 nan 0.000 0.452 576 G N -1.657 107.152 108.800 0.015 0.000 3.233 576 G HA2 0.330 4.293 3.960 0.003 0.000 0.234 576 G HA3 0.330 4.293 3.960 0.003 0.000 0.234 576 G C 1.132 176.045 174.900 0.021 0.000 1.137 576 G CA 0.455 45.566 45.100 0.018 0.000 0.763 576 G HN 0.403 nan 8.290 nan 0.000 0.549 577 G N -1.338 107.474 108.800 0.019 0.000 2.159 577 G HA2 0.322 4.284 3.960 0.003 0.000 0.227 577 G HA3 0.322 4.284 3.960 0.003 0.000 0.227 577 G C 0.908 175.821 174.900 0.023 0.000 0.986 577 G CA 0.469 45.581 45.100 0.020 0.000 0.651 577 G HN 2.083 nan 8.290 nan 0.000 0.523 578 G N -1.180 107.634 108.800 0.024 0.000 2.756 578 G HA2 0.477 4.439 3.960 0.003 0.000 0.678 578 G HA3 0.477 4.439 3.960 0.003 0.000 0.678 578 G C 0.058 174.976 174.900 0.031 0.000 1.349 578 G CA 0.794 45.912 45.100 0.030 0.000 0.847 578 G HN 2.264 nan 8.290 nan 0.000 0.548 579 A N -0.350 122.492 122.820 0.037 0.000 2.356 579 A HA 0.967 5.289 4.320 0.003 0.000 0.323 579 A C 0.230 177.839 177.584 0.042 0.000 1.119 579 A CA 0.483 52.538 52.037 0.031 0.000 0.790 579 A CB 1.790 20.803 19.000 0.021 0.000 1.273 579 A HN 1.907 nan 8.150 nan 0.000 0.452 580 S N 0.268 115.989 115.700 0.036 0.000 2.536 580 S HA 0.809 5.281 4.470 0.003 0.000 0.298 580 S C -0.245 174.374 174.600 0.032 0.000 1.083 580 S CA -0.308 57.917 58.200 0.041 0.000 0.995 580 S CB 1.577 64.805 63.200 0.046 0.000 1.058 580 S HN 1.406 nan 8.310 nan 0.000 0.488 581 S N 2.205 117.924 115.700 0.031 0.000 2.588 581 S HA 0.828 5.300 4.470 0.003 0.000 0.275 581 S C -1.527 173.083 174.600 0.018 0.000 1.130 581 S CA -1.087 57.124 58.200 0.018 0.000 0.855 581 S CB 1.592 64.797 63.200 0.008 0.000 1.116 581 S HN 0.511 nan 8.310 nan 0.000 0.472 582 R N 0.710 121.215 120.500 0.009 0.000 2.651 582 R HA 0.538 4.880 4.340 0.003 0.000 0.278 582 R C -1.653 174.645 176.300 -0.003 0.000 1.010 582 R CA -0.712 55.392 56.100 0.006 0.000 0.896 582 R CB 1.904 32.208 30.300 0.006 0.000 1.211 582 R HN 0.624 nan 8.270 nan 0.000 0.456 583 V N 4.964 124.876 119.914 -0.003 0.000 2.364 583 V HA 0.213 4.335 4.120 0.003 0.000 0.272 583 V C 1.512 177.599 176.094 -0.011 0.000 1.036 583 V CA -0.152 62.143 62.300 -0.008 0.000 0.880 583 V CB 1.160 32.981 31.823 -0.004 0.000 0.991 583 V HN 0.620 nan 8.190 nan 0.000 0.460 584 L N 3.958 125.169 121.223 -0.020 0.000 2.307 584 L HA 0.502 4.844 4.340 0.003 0.000 0.211 584 L C 0.912 177.765 176.870 -0.028 0.000 1.099 584 L CA 0.820 55.643 54.840 -0.028 0.000 0.816 584 L CB -0.049 41.984 42.059 -0.044 0.000 0.952 584 L HN 0.732 nan 8.230 nan 0.000 0.455 585 A N -0.798 122.008 122.820 -0.024 0.000 2.608 585 A HA 0.593 4.915 4.320 0.003 0.000 0.292 585 A C -1.941 175.638 177.584 -0.009 0.000 1.066 585 A CA -0.446 51.579 52.037 -0.020 0.000 0.676 585 A CB 1.733 20.712 19.000 -0.034 0.000 1.277 585 A HN -0.046 nan 8.150 nan 0.000 0.413 586 D N -0.077 120.324 120.400 0.002 0.000 2.763 586 D HA 0.575 5.217 4.640 0.003 0.000 0.235 586 D C -0.526 175.789 176.300 0.026 0.000 1.334 586 D CA 0.820 54.827 54.000 0.013 0.000 0.950 586 D CB 1.551 42.362 40.800 0.017 0.000 1.433 586 D HN 1.474 nan 8.370 nan 0.000 0.580 587 G N 2.489 111.307 108.800 0.030 0.000 2.139 587 G HA2 0.371 4.333 3.960 0.003 0.000 0.315 587 G HA3 0.371 4.333 3.960 0.003 0.000 0.315 587 G C -0.926 174.007 174.900 0.055 0.000 1.599 587 G CA -0.874 44.255 45.100 0.048 0.000 0.960 587 G HN 0.361 nan 8.290 nan 0.000 0.615 588 M N 2.399 122.044 119.600 0.075 0.000 2.228 588 M HA 0.763 5.245 4.480 0.003 0.000 0.326 588 M C 0.767 177.133 176.300 0.111 0.000 1.122 588 M CA -0.242 55.108 55.300 0.083 0.000 1.161 588 M CB 0.975 33.626 32.600 0.085 0.000 1.437 588 M HN 0.868 nan 8.290 nan 0.000 0.465 589 T N 1.358 115.977 114.554 0.110 0.000 2.901 589 T HA 0.881 5.233 4.350 0.003 0.000 0.293 589 T C -1.083 173.719 174.700 0.170 0.000 1.084 589 T CA -1.006 61.180 62.100 0.144 0.000 1.008 589 T CB 1.678 70.603 68.868 0.095 0.000 1.170 589 T HN 0.764 nan 8.240 nan 0.000 0.509 590 R N -0.159 120.484 120.500 0.240 0.000 2.522 590 R HA 0.656 4.998 4.340 0.003 0.000 0.283 590 R C -0.577 175.927 176.300 0.340 0.000 1.074 590 R CA -0.425 55.821 56.100 0.244 0.000 0.925 590 R CB 1.605 32.035 30.300 0.216 0.000 1.205 590 R HN 1.155 nan 8.270 nan 0.000 0.436 591 G N 5.489 114.475 108.800 0.310 0.000 4.106 591 G HA2 0.344 4.306 3.960 0.003 0.000 0.344 591 G HA3 0.344 4.306 3.960 0.003 0.000 0.344 591 G C -2.503 172.627 174.900 0.384 0.000 1.477 591 G CA -1.217 44.129 45.100 0.410 0.000 1.068 591 G HN 0.469 nan 8.290 nan 0.000 0.488 592 P HA 0.180 nan 4.420 nan 0.000 0.270 592 P C -0.253 177.136 177.300 0.149 0.000 1.223 592 P CA -0.181 63.055 63.100 0.228 0.000 0.785 592 P CB 2.330 34.159 31.700 0.215 0.000 0.923 593 V N 3.114 123.043 119.914 0.025 0.000 2.409 593 V HA 0.427 4.549 4.120 0.003 0.000 0.291 593 V C -0.163 175.823 176.094 -0.181 0.000 1.020 593 V CA -0.713 61.438 62.300 -0.250 0.000 0.848 593 V CB 1.332 32.943 31.823 -0.354 0.000 0.990 593 V HN 0.457 nan 8.190 nan 0.000 0.430 594 V N 5.044 124.826 119.914 -0.219 0.000 3.019 594 V HA 0.789 4.911 4.120 0.003 0.000 0.317 594 V C -0.454 175.540 176.094 -0.168 0.000 1.094 594 V CA -0.986 61.239 62.300 -0.125 0.000 1.000 594 V CB 2.103 33.892 31.823 -0.056 0.000 1.060 594 V HN 0.917 nan 8.190 nan 0.000 0.443 595 R N 2.057 122.498 120.500 -0.099 0.000 2.686 595 R HA 0.700 5.042 4.340 0.003 0.000 0.283 595 R C -1.668 174.596 176.300 -0.059 0.000 0.978 595 R CA -0.834 55.212 56.100 -0.090 0.000 0.897 595 R CB 2.118 32.380 30.300 -0.064 0.000 1.192 595 R HN 0.559 nan 8.270 nan 0.000 0.457 596 L N 2.286 123.470 121.223 -0.066 0.000 2.286 596 L HA 0.451 4.793 4.340 0.003 0.000 0.265 596 L C -1.633 175.219 176.870 -0.031 0.000 1.012 596 L CA -2.450 52.359 54.840 -0.051 0.000 0.818 596 L CB 1.607 43.615 42.059 -0.085 0.000 1.337 596 L HN 0.328 nan 8.230 nan 0.000 0.438 597 P HA -0.023 nan 4.420 nan 0.000 0.218 597 P C -0.112 177.182 177.300 -0.011 0.000 1.149 597 P CA 1.235 64.330 63.100 -0.008 0.000 0.817 597 P CB 0.361 32.062 31.700 0.001 0.000 0.785 598 R N -2.554 117.937 120.500 -0.015 0.000 2.808 598 R HA 0.548 4.890 4.340 0.003 0.000 0.272 598 R C 0.824 177.110 176.300 -0.024 0.000 0.995 598 R CA -0.577 55.515 56.100 -0.014 0.000 0.917 598 R CB 0.528 30.824 30.300 -0.006 0.000 1.217 598 R HN -0.174 nan 8.270 nan 0.000 0.471 599 A N 0.395 123.203 122.820 -0.019 0.000 1.933 599 A HA -0.137 4.185 4.320 0.003 0.000 0.218 599 A C 1.836 179.405 177.584 -0.025 0.000 1.175 599 A CA 1.709 53.732 52.037 -0.024 0.000 0.628 599 A CB -0.697 18.294 19.000 -0.014 0.000 0.814 599 A HN 0.735 nan 8.150 nan 0.000 0.444 600 C N -0.105 119.186 119.300 -0.015 0.000 2.411 600 C HA -0.103 4.359 4.460 0.003 0.000 0.279 600 C C 2.278 177.259 174.990 -0.014 0.000 1.288 600 C CA 1.026 60.039 59.018 -0.008 0.000 1.764 600 C CB -1.086 26.655 27.740 0.002 0.000 1.974 600 C HN 0.607 nan 8.230 nan 0.000 0.498 601 D N 1.092 121.478 120.400 -0.024 0.000 2.103 601 D HA -0.082 4.560 4.640 0.003 0.000 0.199 601 D C 2.320 178.552 176.300 -0.113 0.000 0.978 601 D CA 1.839 55.815 54.000 -0.040 0.000 0.829 601 D CB -0.710 40.074 40.800 -0.027 0.000 0.981 601 D HN 0.611 nan 8.370 nan 0.000 0.464 602 S N 1.234 116.869 115.700 -0.108 0.000 2.399 602 S HA -0.099 4.373 4.470 0.003 0.000 0.231 602 S C 2.191 176.716 174.600 -0.124 0.000 1.022 602 S CA 1.218 59.333 58.200 -0.143 0.000 0.983 602 S CB -0.344 62.790 63.200 -0.111 0.000 0.803 602 S HN 0.249 nan 8.310 nan 0.000 0.480 603 A N 1.681 124.456 122.820 -0.075 0.000 1.930 603 A HA -0.060 4.262 4.320 0.003 0.000 0.217 603 A C 2.199 179.761 177.584 -0.038 0.000 1.175 603 A CA 1.467 53.475 52.037 -0.048 0.000 0.627 603 A CB -0.779 18.207 19.000 -0.023 0.000 0.815 603 A HN 0.687 nan 8.150 nan 0.000 0.443 604 E N -0.098 120.079 120.200 -0.038 0.000 2.077 604 E HA -0.133 4.219 4.350 0.003 0.000 0.193 604 E C 1.856 178.437 176.600 -0.031 0.000 0.989 604 E CA 1.451 57.860 56.400 0.016 0.000 0.800 604 E CB -0.103 29.635 29.700 0.064 0.000 0.746 604 E HN 0.333 nan 8.360 nan 0.000 0.452 605 V N 1.595 121.336 119.914 -0.288 0.000 2.343 605 V HA -0.255 3.867 4.120 0.003 0.000 0.247 605 V C 2.525 178.563 176.094 -0.093 0.000 1.051 605 V CA 2.072 64.082 62.300 -0.483 0.000 1.036 605 V CB -0.550 30.832 31.823 -0.736 0.000 0.654 605 V HN 0.273 nan 8.190 nan 0.000 0.451 606 K N 0.339 120.692 120.400 -0.078 0.000 2.026 606 K HA -0.193 4.129 4.320 0.003 0.000 0.208 606 K C 2.225 178.840 176.600 0.025 0.000 1.048 606 K CA 1.661 57.930 56.287 -0.030 0.000 0.929 606 K CB -0.341 32.125 32.500 -0.056 0.000 0.713 606 K HN 0.418 nan 8.250 nan 0.000 0.439 607 A N 0.449 123.295 122.820 0.043 0.000 1.902 607 A HA -0.202 4.120 4.320 0.003 0.000 0.217 607 A C 1.927 179.577 177.584 0.110 0.000 1.181 607 A CA 1.480 53.552 52.037 0.058 0.000 0.623 607 A CB -1.072 17.966 19.000 0.064 0.000 0.818 607 A HN 0.726 nan 8.150 nan 0.000 0.443 608 W N 0.503 121.804 121.300 0.002 0.000 2.358 608 W HA -0.129 4.533 4.660 0.003 0.000 0.303 608 W C 1.656 178.184 176.519 0.015 0.000 1.208 608 W CA 1.814 59.183 57.345 0.040 0.000 1.274 608 W CB -0.206 29.351 29.460 0.162 0.000 1.138 608 W HN 0.242 nan 8.180 nan 0.000 0.515 609 L N 0.394 121.811 121.223 0.322 0.000 2.362 609 L HA -0.134 4.208 4.340 0.003 0.000 0.219 609 L C 1.897 178.764 176.870 -0.004 0.000 1.134 609 L CA 1.229 56.177 54.840 0.180 0.000 0.807 609 L CB -0.565 41.612 42.059 0.196 0.000 0.927 609 L HN 0.052 nan 8.230 nan 0.000 0.447 610 E N -0.758 119.415 120.200 -0.044 0.000 2.442 610 E HA -0.023 4.329 4.350 0.003 0.000 0.195 610 E C 0.827 177.349 176.600 -0.129 0.000 1.030 610 E CA 0.210 56.556 56.400 -0.090 0.000 0.869 610 E CB 0.227 29.883 29.700 -0.072 0.000 0.857 610 E HN 0.448 nan 8.360 nan 0.000 0.505 611 T N -1.077 113.368 114.554 -0.181 0.000 2.899 611 T HA 0.053 4.405 4.350 0.003 0.000 0.295 611 T C 1.493 176.088 174.700 -0.176 0.000 1.033 611 T CA -0.073 61.908 62.100 -0.199 0.000 1.084 611 T CB 1.700 70.392 68.868 -0.294 0.000 0.979 611 T HN 0.005 nan 8.240 nan 0.000 0.532 612 S N 1.191 116.820 115.700 -0.120 0.000 2.399 612 S HA -0.157 4.315 4.470 0.003 0.000 0.231 612 S C 1.553 176.121 174.600 -0.054 0.000 1.022 612 S CA 0.999 59.171 58.200 -0.046 0.000 0.983 612 S CB -0.593 62.585 63.200 -0.036 0.000 0.803 612 S HN 0.805 nan 8.310 nan 0.000 0.480 613 E N 1.963 122.068 120.200 -0.159 0.000 2.015 613 E HA 0.120 4.473 4.350 0.003 0.000 0.191 613 E C 2.421 178.795 176.600 -0.376 0.000 0.991 613 E CA 1.178 57.456 56.400 -0.203 0.000 0.802 613 E CB -1.206 28.375 29.700 -0.200 0.000 0.759 613 E HN 0.587 nan 8.360 nan 0.000 0.447 614 G N 0.306 108.639 108.800 -0.778 0.000 2.469 614 G HA2 -0.312 3.650 3.960 0.003 0.000 0.219 614 G HA3 -0.312 3.650 3.960 0.003 0.000 0.219 614 G C 1.482 176.013 174.900 -0.616 0.000 1.150 614 G CA 0.889 45.073 45.100 -1.526 0.000 0.763 614 G HN 0.248 nan 8.290 nan 0.000 0.561 615 F N 2.467 122.172 119.950 -0.408 0.000 2.102 615 F HA 0.078 4.608 4.527 0.004 0.000 0.298 615 F C 2.806 178.560 175.800 -0.077 0.000 1.105 615 F CA 1.284 59.180 58.000 -0.173 0.000 1.239 615 F CB -0.556 38.358 39.000 -0.144 0.000 0.991 615 F HN 0.236 nan 8.300 nan 0.000 0.474 616 A N 0.140 122.849 122.820 -0.185 0.000 1.892 616 A HA -0.241 4.081 4.320 0.003 0.000 0.218 616 A C 2.406 179.893 177.584 -0.162 0.000 1.188 616 A CA 2.397 54.316 52.037 -0.197 0.000 0.631 616 A CB -1.737 17.234 19.000 -0.048 0.000 0.822 616 A HN 0.498 nan 8.150 nan 0.000 0.447 617 V N -0.070 119.801 119.914 -0.071 0.000 2.515 617 V HA -0.166 3.956 4.120 0.003 0.000 0.250 617 V C 2.073 178.222 176.094 0.091 0.000 1.058 617 V CA 2.044 64.384 62.300 0.066 0.000 1.064 617 V CB -0.513 31.436 31.823 0.210 0.000 0.675 617 V HN 0.473 nan 8.190 nan 0.000 0.461 618 I N 0.557 121.150 120.570 0.038 0.000 2.233 618 I HA -0.151 4.021 4.170 0.003 0.000 0.243 618 I C 2.483 178.608 176.117 0.014 0.000 1.093 618 I CA 2.138 63.507 61.300 0.115 0.000 1.380 618 I CB -1.417 36.682 38.000 0.166 0.000 1.067 618 I HN 0.419 nan 8.210 nan 0.000 0.413 619 K N 1.119 121.335 120.400 -0.307 0.000 2.152 619 K HA -0.239 4.083 4.320 0.003 0.000 0.206 619 K C 2.063 178.651 176.600 -0.021 0.000 1.048 619 K CA 1.593 57.705 56.287 -0.291 0.000 0.933 619 K CB 0.039 32.156 32.500 -0.638 0.000 0.721 619 K HN 0.341 nan 8.250 nan 0.000 0.447 620 E N -0.034 120.157 120.200 -0.015 0.000 2.015 620 E HA -0.181 4.171 4.350 0.003 0.000 0.191 620 E C 1.872 178.523 176.600 0.085 0.000 0.991 620 E CA 1.062 57.485 56.400 0.040 0.000 0.802 620 E CB -0.234 29.488 29.700 0.036 0.000 0.759 620 E HN 0.387 nan 8.360 nan 0.000 0.447 621 A N 0.542 123.428 122.820 0.111 0.000 1.948 621 A HA -0.206 4.116 4.320 0.003 0.000 0.220 621 A C 2.047 179.698 177.584 0.112 0.000 1.177 621 A CA 1.524 53.627 52.037 0.110 0.000 0.636 621 A CB -0.951 18.133 19.000 0.141 0.000 0.815 621 A HN 0.547 nan 8.150 nan 0.000 0.449 622 F N 0.870 120.830 119.950 0.017 0.000 2.113 622 F HA -0.141 4.388 4.527 0.004 0.000 0.297 622 F C 1.736 177.539 175.800 0.006 0.000 1.103 622 F CA 1.977 59.980 58.000 0.006 0.000 1.248 622 F CB -0.045 38.984 39.000 0.048 0.000 0.999 622 F HN 0.216 nan 8.300 nan 0.000 0.475 623 D N -0.298 120.263 120.400 0.270 0.000 2.219 623 D HA -0.142 4.500 4.640 0.003 0.000 0.205 623 D C 2.352 178.668 176.300 0.027 0.000 0.970 623 D CA 1.428 55.523 54.000 0.159 0.000 0.851 623 D CB -0.605 40.278 40.800 0.138 0.000 0.943 623 D HN 0.353 nan 8.370 nan 0.000 0.488 624 S N -0.277 115.429 115.700 0.009 0.000 2.660 624 S HA -0.068 4.404 4.470 0.003 0.000 0.228 624 S C 1.584 176.153 174.600 -0.051 0.000 0.966 624 S CA 1.094 59.284 58.200 -0.017 0.000 0.940 624 S CB -0.573 62.625 63.200 -0.003 0.000 0.773 624 S HN 0.296 nan 8.310 nan 0.000 0.535 625 T N -2.575 111.922 114.554 -0.095 0.000 3.014 625 T HA 0.374 4.726 4.350 0.003 0.000 0.250 625 T C 0.539 175.183 174.700 -0.093 0.000 1.060 625 T CA 0.200 62.229 62.100 -0.118 0.000 1.040 625 T CB 0.144 68.889 68.868 -0.204 0.000 0.971 625 T HN 0.346 nan 8.240 nan 0.000 0.497 626 S N -0.702 114.952 115.700 -0.077 0.000 2.588 626 S HA 0.447 4.919 4.470 0.003 0.000 0.269 626 S C 0.293 174.846 174.600 -0.078 0.000 1.157 626 S CA -0.908 57.266 58.200 -0.043 0.000 0.824 626 S CB 1.535 64.740 63.200 0.010 0.000 1.126 626 S HN 0.202 nan 8.310 nan 0.000 0.464 627 R N 0.762 121.159 120.500 -0.172 0.000 2.066 627 R HA 0.010 4.352 4.340 0.003 0.000 0.232 627 R C 1.131 177.152 176.300 -0.466 0.000 1.131 627 R CA 1.936 57.781 56.100 -0.425 0.000 0.955 627 R CB -0.418 29.395 30.300 -0.811 0.000 0.851 627 R HN 0.653 nan 8.270 nan 0.000 0.432 628 F N 0.884 120.849 119.950 0.026 0.000 2.743 628 F HA 0.247 4.776 4.527 0.003 0.000 0.297 628 F C 1.170 177.018 175.800 0.080 0.000 1.131 628 F CA -0.316 57.712 58.000 0.046 0.000 1.426 628 F CB 0.008 39.030 39.000 0.037 0.000 1.116 628 F HN -0.064 nan 8.300 nan 0.000 0.583 629 A N 1.987 124.924 122.820 0.195 0.000 2.618 629 A HA 0.232 4.554 4.320 0.003 0.000 0.293 629 A C 0.223 177.988 177.584 0.300 0.000 1.413 629 A CA -0.101 52.076 52.037 0.234 0.000 1.074 629 A CB -0.539 18.482 19.000 0.035 0.000 1.087 629 A HN 0.084 nan 8.150 nan 0.000 0.553 630 R N 2.613 123.296 120.500 0.305 0.000 2.352 630 R HA 0.232 4.574 4.340 0.003 0.000 0.304 630 R C -0.951 175.460 176.300 0.185 0.000 1.104 630 R CA -0.893 55.341 56.100 0.224 0.000 0.991 630 R CB 0.771 31.164 30.300 0.154 0.000 1.140 630 R HN 0.610 nan 8.270 nan 0.000 0.540 631 L N 3.161 124.457 121.223 0.121 0.000 2.513 631 L HA 0.011 4.353 4.340 0.003 0.000 0.272 631 L C 0.515 177.442 176.870 0.095 0.000 1.187 631 L CA 0.958 55.745 54.840 -0.089 0.000 0.895 631 L CB 0.448 42.293 42.059 -0.357 0.000 1.147 631 L HN 0.505 nan 8.230 nan 0.000 0.483 632 Q N 3.982 123.837 119.800 0.092 0.000 2.915 632 Q HA 0.337 4.679 4.340 0.003 0.000 0.186 632 Q C -0.338 175.739 176.000 0.127 0.000 1.106 632 Q CA -0.838 55.037 55.803 0.120 0.000 0.700 632 Q CB 0.161 28.931 28.738 0.053 0.000 4.029 632 Q HN 0.629 nan 8.270 nan 0.000 0.362 633 K N 0.142 120.534 120.400 -0.013 0.000 2.339 633 K HA 0.118 4.440 4.320 0.003 0.000 0.260 633 K C -0.887 175.690 176.600 -0.037 0.000 0.989 633 K CA 0.007 56.228 56.287 -0.111 0.000 0.888 633 K CB 0.201 32.645 32.500 -0.095 0.000 0.983 633 K HN 0.162 nan 8.250 nan 0.000 0.515 634 L N 1.217 122.387 121.223 -0.088 0.000 2.385 634 L HA 0.263 4.605 4.340 0.003 0.000 0.273 634 L C -1.448 175.409 176.870 -0.023 0.000 0.990 634 L CA -0.434 54.358 54.840 -0.080 0.000 0.821 634 L CB 1.496 43.508 42.059 -0.077 0.000 1.279 634 L HN 0.837 nan 8.230 nan 0.000 0.412 635 H N 1.558 120.594 119.070 -0.056 0.000 2.587 635 H HA 0.684 5.242 4.556 0.003 0.000 0.325 635 H C -0.705 174.690 175.328 0.113 0.000 1.012 635 H CA -0.263 55.799 56.048 0.023 0.000 1.213 635 H CB 1.177 30.960 29.762 0.035 0.000 1.431 635 H HN 0.666 nan 8.280 nan 0.000 0.492 636 T N 1.628 116.007 114.554 -0.292 0.000 2.888 636 T HA 0.596 4.948 4.350 0.003 0.000 0.284 636 T C -0.487 174.080 174.700 -0.222 0.000 1.017 636 T CA -0.993 61.012 62.100 -0.158 0.000 1.022 636 T CB 1.651 70.441 68.868 -0.130 0.000 1.013 636 T HN 0.463 nan 8.240 nan 0.000 0.465 637 S N 1.761 117.367 115.700 -0.156 0.000 2.547 637 S HA 0.658 5.130 4.470 0.003 0.000 0.281 637 S C -1.009 173.556 174.600 -0.058 0.000 1.118 637 S CA -0.913 57.207 58.200 -0.133 0.000 0.947 637 S CB 0.671 63.751 63.200 -0.200 0.000 1.053 637 S HN 0.748 nan 8.310 nan 0.000 0.482 638 I N 3.202 123.757 120.570 -0.025 0.000 2.460 638 I HA 0.645 4.817 4.170 0.003 0.000 0.298 638 I C -0.005 176.140 176.117 0.047 0.000 0.989 638 I CA -0.720 60.584 61.300 0.007 0.000 1.173 638 I CB 1.836 39.822 38.000 -0.024 0.000 1.338 638 I HN 0.785 nan 8.210 nan 0.000 0.456 639 A N 4.994 127.867 122.820 0.089 0.000 2.815 639 A HA 0.660 4.982 4.320 0.003 0.000 0.318 639 A C 0.352 177.968 177.584 0.053 0.000 1.186 639 A CA 0.125 52.217 52.037 0.091 0.000 0.754 639 A CB 0.406 19.515 19.000 0.183 0.000 1.151 639 A HN 1.073 nan 8.150 nan 0.000 0.452 640 G N 2.879 111.693 108.800 0.022 0.000 2.591 640 G HA2 -0.388 3.574 3.960 0.003 0.000 0.298 640 G HA3 -0.388 3.574 3.960 0.003 0.000 0.298 640 G C 1.108 176.001 174.900 -0.012 0.000 1.195 640 G CA 0.900 46.004 45.100 0.007 0.000 0.989 640 G HN 1.627 nan 8.290 nan 0.000 0.551 641 R N 1.299 121.789 120.500 -0.018 0.000 2.313 641 R HA 0.164 4.506 4.340 0.003 0.000 0.199 641 R C 0.189 176.447 176.300 -0.071 0.000 0.958 641 R CA 0.625 56.702 56.100 -0.040 0.000 1.047 641 R CB -0.259 30.022 30.300 -0.031 0.000 0.955 641 R HN 0.364 nan 8.270 nan 0.000 0.481 642 N N 1.281 119.937 118.700 -0.073 0.000 2.509 642 N HA 0.256 4.998 4.740 0.003 0.000 0.287 642 N C -1.369 174.016 175.510 -0.209 0.000 1.121 642 N CA -0.546 52.400 53.050 -0.173 0.000 0.977 642 N CB 1.654 40.044 38.487 -0.162 0.000 1.167 642 N HN 0.093 nan 8.380 nan 0.000 0.476 643 L N 2.471 123.487 121.223 -0.346 0.000 2.406 643 L HA 0.445 4.787 4.340 0.003 0.000 0.272 643 L C -1.835 174.783 176.870 -0.421 0.000 0.980 643 L CA -0.634 54.044 54.840 -0.269 0.000 0.831 643 L CB 0.734 42.684 42.059 -0.183 0.000 1.253 643 L HN 0.422 nan 8.230 nan 0.000 0.406 644 Y N 5.660 125.826 120.300 -0.223 0.000 2.328 644 Y HA 0.634 5.187 4.550 0.004 0.000 0.337 644 Y C -0.082 175.714 175.900 -0.174 0.000 1.008 644 Y CA -0.447 57.490 58.100 -0.273 0.000 1.129 644 Y CB 1.417 39.446 38.460 -0.718 0.000 1.185 644 Y HN 0.399 nan 8.280 nan 0.000 0.476 645 I N 4.199 124.847 120.570 0.130 0.000 2.410 645 I HA 0.393 4.565 4.170 0.003 0.000 0.286 645 I C -0.290 175.964 176.117 0.229 0.000 1.009 645 I CA -0.784 60.572 61.300 0.092 0.000 1.111 645 I CB 1.606 39.594 38.000 -0.019 0.000 1.262 645 I HN 0.466 nan 8.210 nan 0.000 0.443 646 R N 6.369 127.013 120.500 0.239 0.000 2.230 646 R HA 0.430 4.772 4.340 0.003 0.000 0.337 646 R C -1.316 175.021 176.300 0.061 0.000 1.063 646 R CA -0.523 55.732 56.100 0.257 0.000 0.935 646 R CB 0.456 30.900 30.300 0.240 0.000 1.121 646 R HN 0.340 nan 8.270 nan 0.000 0.486 647 F N 2.488 122.521 119.950 0.139 0.000 2.427 647 F HA 0.209 4.739 4.527 0.004 0.000 0.352 647 F C 0.633 176.449 175.800 0.028 0.000 1.100 647 F CA 0.094 58.120 58.000 0.045 0.000 1.191 647 F CB 1.352 40.387 39.000 0.058 0.000 1.128 647 F HN 0.388 nan 8.300 nan 0.000 0.533 648 Q N 2.603 122.471 119.800 0.113 0.000 2.337 648 Q HA 0.618 4.960 4.340 0.003 0.000 0.270 648 Q C -1.189 174.846 176.000 0.057 0.000 1.043 648 Q CA -0.518 55.338 55.803 0.088 0.000 0.794 648 Q CB 1.961 30.728 28.738 0.048 0.000 1.281 648 Q HN 0.712 nan 8.270 nan 0.000 0.446 649 S N 2.932 118.699 115.700 0.113 0.000 2.547 649 S HA 0.553 5.025 4.470 0.003 0.000 0.270 649 S C -1.213 173.480 174.600 0.155 0.000 1.150 649 S CA -0.788 57.498 58.200 0.142 0.000 0.850 649 S CB 1.313 64.666 63.200 0.255 0.000 1.118 649 S HN 0.738 nan 8.310 nan 0.000 0.461 650 R N 0.998 121.587 120.500 0.147 0.000 2.649 650 R HA 0.515 4.857 4.340 0.003 0.000 0.270 650 R C 0.108 176.504 176.300 0.158 0.000 1.105 650 R CA 0.265 56.441 56.100 0.126 0.000 1.193 650 R CB 0.701 31.071 30.300 0.117 0.000 1.120 650 R HN 0.809 nan 8.270 nan 0.000 0.561 651 S N -1.060 114.704 115.700 0.107 0.000 2.801 651 S HA 0.248 4.720 4.470 0.003 0.000 0.236 651 S C 0.587 175.126 174.600 -0.102 0.000 0.852 651 S CA -0.265 57.985 58.200 0.084 0.000 1.089 651 S CB 0.547 63.781 63.200 0.056 0.000 1.376 651 S HN 1.102 nan 8.310 nan 0.000 0.470 652 G N 2.983 111.724 108.800 -0.098 0.000 2.611 652 G HA2 -0.331 3.631 3.960 0.003 0.000 0.301 652 G HA3 -0.331 3.631 3.960 0.003 0.000 0.301 652 G C 0.127 174.872 174.900 -0.258 0.000 1.233 652 G CA 0.833 45.712 45.100 -0.369 0.000 0.993 652 G HN 0.510 nan 8.290 nan 0.000 0.553 653 D N 2.001 122.201 120.400 -0.333 0.000 2.349 653 D HA 0.418 5.060 4.640 0.003 0.000 0.214 653 D C 1.221 177.419 176.300 -0.170 0.000 1.063 653 D CA 0.784 54.667 54.000 -0.195 0.000 0.847 653 D CB 0.250 40.951 40.800 -0.165 0.000 0.933 653 D HN 0.719 nan 8.370 nan 0.000 0.513 654 A N 1.073 123.776 122.820 -0.195 0.000 2.316 654 A HA 0.226 4.548 4.320 0.003 0.000 0.284 654 A C 1.288 178.823 177.584 -0.082 0.000 1.115 654 A CA -0.436 51.522 52.037 -0.130 0.000 0.812 654 A CB 1.226 20.150 19.000 -0.127 0.000 1.064 654 A HN -0.008 nan 8.150 nan 0.000 0.489 655 M N 1.563 121.123 119.600 -0.066 0.000 2.149 655 M HA -0.075 4.407 4.480 0.003 0.000 0.261 655 M C 1.351 177.646 176.300 -0.008 0.000 1.064 655 M CA 2.742 58.017 55.300 -0.041 0.000 1.102 655 M CB -0.762 31.810 32.600 -0.046 0.000 1.369 655 M HN 1.671 nan 8.290 nan 0.000 0.408 656 G N -1.394 107.403 108.800 -0.005 0.000 2.195 656 G HA2 -0.248 3.714 3.960 0.003 0.000 0.224 656 G HA3 -0.248 3.714 3.960 0.003 0.000 0.224 656 G C 0.818 175.743 174.900 0.042 0.000 0.990 656 G CA 0.559 45.675 45.100 0.027 0.000 0.639 656 G HN 0.367 nan 8.290 nan 0.000 0.514 657 M N 1.100 120.719 119.600 0.032 0.000 2.115 657 M HA -0.089 4.393 4.480 0.003 0.000 0.258 657 M C 2.373 178.688 176.300 0.026 0.000 1.071 657 M CA 2.133 57.456 55.300 0.038 0.000 1.100 657 M CB -1.599 31.020 32.600 0.031 0.000 1.292 657 M HN 0.353 nan 8.290 nan 0.000 0.415 658 N N 0.193 118.899 118.700 0.010 0.000 2.069 658 N HA -0.179 4.563 4.740 0.003 0.000 0.191 658 N C 1.828 177.327 175.510 -0.018 0.000 1.031 658 N CA 1.489 54.536 53.050 -0.004 0.000 0.852 658 N CB -0.456 38.027 38.487 -0.007 0.000 1.018 658 N HN 0.413 nan 8.380 nan 0.000 0.423 659 M N 0.860 120.455 119.600 -0.008 0.000 2.073 659 M HA -0.157 4.325 4.480 0.003 0.000 0.258 659 M C 1.899 178.159 176.300 -0.068 0.000 1.070 659 M CA 1.635 56.923 55.300 -0.020 0.000 1.103 659 M CB -0.111 32.506 32.600 0.029 0.000 1.321 659 M HN 0.022 nan 8.290 nan 0.000 0.405 660 I N -0.510 120.068 120.570 0.013 0.000 2.394 660 I HA -0.229 3.943 4.170 0.003 0.000 0.251 660 I C 2.262 178.371 176.117 -0.014 0.000 1.136 660 I CA 0.833 62.177 61.300 0.074 0.000 1.425 660 I CB -0.307 37.831 38.000 0.230 0.000 1.079 660 I HN 0.293 nan 8.210 nan 0.000 0.425 661 S N 0.660 116.347 115.700 -0.021 0.000 2.382 661 S HA -0.159 4.313 4.470 0.003 0.000 0.228 661 S C 1.956 176.488 174.600 -0.114 0.000 1.027 661 S CA 1.218 59.394 58.200 -0.041 0.000 0.991 661 S CB -0.123 63.068 63.200 -0.016 0.000 0.823 661 S HN 0.392 nan 8.310 nan 0.000 0.469 662 K N 0.735 121.047 120.400 -0.146 0.000 2.026 662 K HA -0.047 4.275 4.320 0.003 0.000 0.208 662 K C 2.440 178.856 176.600 -0.307 0.000 1.048 662 K CA 1.201 57.379 56.287 -0.182 0.000 0.929 662 K CB -0.611 31.795 32.500 -0.156 0.000 0.713 662 K HN 0.410 nan 8.250 nan 0.000 0.439 663 G N 0.752 109.216 108.800 -0.560 0.000 2.446 663 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 663 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 663 G C 1.505 176.063 174.900 -0.570 0.000 1.168 663 G CA 1.398 45.856 45.100 -1.070 0.000 0.771 663 G HN 0.220 nan 8.290 nan 0.000 0.551 664 T N 0.970 115.302 114.554 -0.369 0.000 2.684 664 T HA -0.088 4.264 4.350 0.003 0.000 0.267 664 T C 2.245 176.787 174.700 -0.263 0.000 1.036 664 T CA 1.432 63.266 62.100 -0.444 0.000 1.148 664 T CB -0.154 68.517 68.868 -0.329 0.000 0.863 664 T HN 0.250 nan 8.240 nan 0.000 0.436 665 E N 1.027 121.123 120.200 -0.173 0.000 2.058 665 E HA -0.130 4.222 4.350 0.003 0.000 0.194 665 E C 2.188 178.744 176.600 -0.073 0.000 0.997 665 E CA 1.131 57.471 56.400 -0.100 0.000 0.801 665 E CB -0.224 29.423 29.700 -0.087 0.000 0.746 665 E HN 0.443 nan 8.360 nan 0.000 0.450 666 K N 0.187 120.531 120.400 -0.095 0.000 2.217 666 K HA 0.011 4.333 4.320 0.003 0.000 0.202 666 K C 1.989 178.607 176.600 0.031 0.000 1.051 666 K CA 0.780 57.042 56.287 -0.041 0.000 0.952 666 K CB 0.071 32.529 32.500 -0.069 0.000 0.736 666 K HN 0.044 nan 8.250 nan 0.000 0.453 667 A N 0.937 123.782 122.820 0.041 0.000 1.897 667 A HA -0.062 4.260 4.320 0.003 0.000 0.215 667 A C 1.975 179.680 177.584 0.202 0.000 1.181 667 A CA 0.923 53.067 52.037 0.179 0.000 0.620 667 A CB -0.438 18.718 19.000 0.260 0.000 0.821 667 A HN 0.244 nan 8.150 nan 0.000 0.443 668 L N -0.578 120.719 121.223 0.123 0.000 2.093 668 L HA -0.136 4.206 4.340 0.003 0.000 0.208 668 L C 2.899 179.855 176.870 0.144 0.000 1.085 668 L CA 1.398 56.332 54.840 0.157 0.000 0.755 668 L CB -0.406 41.711 42.059 0.095 0.000 0.904 668 L HN 0.506 nan 8.230 nan 0.000 0.435 669 S N 0.210 115.963 115.700 0.088 0.000 2.368 669 S HA -0.248 4.224 4.470 0.003 0.000 0.225 669 S C 2.074 176.758 174.600 0.141 0.000 1.030 669 S CA 1.815 60.062 58.200 0.078 0.000 0.999 669 S CB -0.043 63.174 63.200 0.029 0.000 0.844 669 S HN 0.254 nan 8.310 nan 0.000 0.459 670 K N 0.933 121.426 120.400 0.154 0.000 2.026 670 K HA 0.022 4.344 4.320 0.003 0.000 0.208 670 K C 1.981 178.736 176.600 0.258 0.000 1.048 670 K CA 1.460 57.863 56.287 0.194 0.000 0.929 670 K CB -0.926 31.708 32.500 0.222 0.000 0.713 670 K HN 0.381 nan 8.250 nan 0.000 0.439 671 L N 0.538 121.927 121.223 0.277 0.000 2.131 671 L HA -0.108 4.234 4.340 0.003 0.000 0.210 671 L C 2.004 179.030 176.870 0.260 0.000 1.092 671 L CA 2.005 57.011 54.840 0.276 0.000 0.759 671 L CB -0.767 41.453 42.059 0.269 0.000 0.903 671 L HN 0.474 nan 8.230 nan 0.000 0.435 672 H N -0.715 118.431 119.070 0.128 0.000 2.521 672 H HA -0.090 4.468 4.556 0.003 0.000 0.286 672 H C 2.020 177.357 175.328 0.015 0.000 1.034 672 H CA 1.671 57.769 56.048 0.082 0.000 1.278 672 H CB 0.232 30.025 29.762 0.051 0.000 1.386 672 H HN 0.524 nan 8.280 nan 0.000 0.567 673 E N -0.881 119.323 120.200 0.006 0.000 2.107 673 E HA -0.157 4.195 4.350 0.003 0.000 0.191 673 E C 1.249 177.631 176.600 -0.363 0.000 0.982 673 E CA 0.950 57.245 56.400 -0.174 0.000 0.809 673 E CB -0.001 29.584 29.700 -0.193 0.000 0.756 673 E HN 0.628 nan 8.360 nan 0.000 0.459 674 Y N -1.061 119.024 120.300 -0.358 0.000 2.420 674 Y HA 0.003 4.555 4.550 0.004 0.000 0.292 674 Y C 0.443 175.668 175.900 -1.124 0.000 1.119 674 Y CA 0.505 58.152 58.100 -0.755 0.000 1.229 674 Y CB 0.476 38.293 38.460 -1.071 0.000 1.026 674 Y HN -0.095 nan 8.280 nan 0.000 0.554 675 F N 0.724 120.561 119.950 -0.188 0.000 2.660 675 F HA 0.327 4.856 4.527 0.004 0.000 0.352 675 F C -1.871 173.725 175.800 -0.339 0.000 1.257 675 F CA -2.492 55.378 58.000 -0.217 0.000 1.200 675 F CB 1.026 39.916 39.000 -0.184 0.000 1.473 675 F HN -0.175 nan 8.300 nan 0.000 0.561 676 P HA -0.179 nan 4.420 nan 0.000 0.221 676 P C 0.633 177.774 177.300 -0.265 0.000 1.145 676 P CA 1.475 64.288 63.100 -0.477 0.000 0.795 676 P CB 0.380 31.922 31.700 -0.263 0.000 0.775 677 E N -0.919 119.230 120.200 -0.084 0.000 2.481 677 E HA 0.063 4.415 4.350 0.003 0.000 0.195 677 E C 1.100 177.724 176.600 0.040 0.000 1.047 677 E CA -0.248 56.151 56.400 -0.002 0.000 0.867 677 E CB -0.158 29.552 29.700 0.017 0.000 0.858 677 E HN 0.304 nan 8.360 nan 0.000 0.513 678 M N 2.194 121.829 119.600 0.057 0.000 2.217 678 M HA -0.002 4.480 4.480 0.003 0.000 0.352 678 M C -0.291 176.118 176.300 0.180 0.000 1.376 678 M CA 0.227 55.588 55.300 0.101 0.000 1.107 678 M CB 0.648 33.317 32.600 0.115 0.000 1.723 678 M HN -0.154 nan 8.290 nan 0.000 0.461 679 Q N 5.776 125.628 119.800 0.086 0.000 2.290 679 Q HA 0.408 4.750 4.340 0.003 0.000 0.259 679 Q C -1.481 174.535 176.000 0.027 0.000 0.941 679 Q CA -0.542 55.298 55.803 0.062 0.000 0.912 679 Q CB 1.071 29.825 28.738 0.027 0.000 1.244 679 Q HN 0.845 nan 8.270 nan 0.000 0.441 680 I N 5.838 126.416 120.570 0.014 0.000 2.294 680 I HA -0.023 4.149 4.170 0.003 0.000 0.295 680 I C 0.809 176.921 176.117 -0.009 0.000 1.098 680 I CA -0.271 61.031 61.300 0.002 0.000 1.277 680 I CB 0.747 38.742 38.000 -0.007 0.000 1.434 680 I HN 0.740 nan 8.210 nan 0.000 0.498 681 L N 6.751 127.964 121.223 -0.017 0.000 2.072 681 L HA 0.213 4.555 4.340 0.003 0.000 0.205 681 L C 0.841 177.713 176.870 0.003 0.000 1.079 681 L CA 1.229 56.061 54.840 -0.013 0.000 0.752 681 L CB -0.065 41.976 42.059 -0.030 0.000 0.906 681 L HN 0.693 nan 8.230 nan 0.000 0.436 682 A N -2.547 120.281 122.820 0.013 0.000 2.532 682 A HA 0.387 4.709 4.320 0.003 0.000 0.296 682 A C 0.332 177.947 177.584 0.051 0.000 1.058 682 A CA 0.118 52.175 52.037 0.033 0.000 0.729 682 A CB 0.363 19.393 19.000 0.049 0.000 1.285 682 A HN -0.109 nan 8.150 nan 0.000 0.396 683 V N 1.590 121.532 119.914 0.047 0.000 2.688 683 V HA 0.010 4.132 4.120 0.003 0.000 0.256 683 V C 0.919 177.072 176.094 0.099 0.000 1.084 683 V CA 2.779 65.113 62.300 0.058 0.000 1.103 683 V CB 0.082 31.923 31.823 0.029 0.000 0.688 683 V HN 1.348 nan 8.190 nan 0.000 0.480 684 S N -0.702 115.060 115.700 0.103 0.000 2.707 684 S HA 0.636 5.108 4.470 0.003 0.000 0.312 684 S C 0.408 175.103 174.600 0.158 0.000 1.116 684 S CA -0.022 58.262 58.200 0.140 0.000 1.078 684 S CB 1.260 64.530 63.200 0.116 0.000 0.997 684 S HN 0.487 nan 8.310 nan 0.000 0.477 685 G N 3.026 111.963 108.800 0.228 0.000 3.609 685 G HA2 0.214 4.176 3.960 0.003 0.000 0.280 685 G HA3 0.214 4.176 3.960 0.003 0.000 0.280 685 G C 0.417 175.506 174.900 0.315 0.000 1.155 685 G CA -0.561 44.716 45.100 0.296 0.000 0.876 685 G HN 0.819 nan 8.290 nan 0.000 0.535 686 N N -1.568 117.270 118.700 0.229 0.000 2.800 686 N HA -0.233 4.509 4.740 0.003 0.000 0.250 686 N C 0.333 175.973 175.510 0.217 0.000 1.078 686 N CA 0.776 53.932 53.050 0.177 0.000 0.804 686 N CB -1.573 36.988 38.487 0.123 0.000 1.135 686 N HN 0.518 nan 8.380 nan 0.000 0.565 687 Y N -0.321 120.053 120.300 0.123 0.000 2.468 687 Y HA 0.247 4.798 4.550 0.002 0.000 0.268 687 Y C 1.675 177.644 175.900 0.115 0.000 1.177 687 Y CA -0.119 58.042 58.100 0.100 0.000 1.265 687 Y CB -0.030 38.538 38.460 0.180 0.000 1.103 687 Y HN 0.352 nan 8.280 nan 0.000 0.522 688 C N -0.811 118.571 119.300 0.136 0.000 2.442 688 C HA -0.056 4.406 4.460 0.003 0.000 0.279 688 C C 1.162 176.142 174.990 -0.016 0.000 1.237 688 C CA 1.061 60.126 59.018 0.078 0.000 1.722 688 C CB -1.154 26.653 27.740 0.111 0.000 2.056 688 C HN 0.324 nan 8.230 nan 0.000 0.469 689 T N 0.838 115.386 114.554 -0.011 0.000 2.794 689 T HA 0.381 4.733 4.350 0.003 0.000 0.280 689 T C -1.035 173.691 174.700 0.043 0.000 0.987 689 T CA 0.077 62.196 62.100 0.031 0.000 0.993 689 T CB 1.377 70.255 68.868 0.017 0.000 0.939 689 T HN 0.309 nan 8.240 nan 0.000 0.449 690 D N 2.125 122.561 120.400 0.059 0.000 2.280 690 D HA 0.308 4.950 4.640 0.003 0.000 0.236 690 D C 0.096 176.425 176.300 0.048 0.000 1.082 690 D CA -0.438 53.596 54.000 0.056 0.000 0.834 690 D CB 0.452 41.291 40.800 0.065 0.000 1.100 690 D HN 0.487 nan 8.370 nan 0.000 0.486 691 K N 0.866 121.292 120.400 0.043 0.000 3.209 691 K HA -0.242 4.080 4.320 0.003 0.000 0.289 691 K C -0.635 175.979 176.600 0.024 0.000 1.191 691 K CA 0.792 57.099 56.287 0.034 0.000 0.851 691 K CB -0.929 31.593 32.500 0.036 0.000 1.242 691 K HN 0.334 nan 8.250 nan 0.000 0.480 692 K N 0.061 120.475 120.400 0.022 0.000 2.464 692 K HA 0.347 4.669 4.320 0.003 0.000 0.253 692 K C -2.697 173.907 176.600 0.007 0.000 0.933 692 K CA -1.998 54.297 56.287 0.014 0.000 0.801 692 K CB 1.652 34.165 32.500 0.021 0.000 1.271 692 K HN -0.225 nan 8.250 nan 0.000 0.430 693 P HA 0.269 nan 4.420 nan 0.000 0.268 693 P C -1.350 175.945 177.300 -0.008 0.000 1.205 693 P CA -0.381 62.708 63.100 -0.018 0.000 0.771 693 P CB 1.100 32.776 31.700 -0.041 0.000 0.858 694 A N 1.830 124.651 122.820 0.001 0.000 2.555 694 A HA 0.552 4.874 4.320 0.003 0.000 0.297 694 A C 0.790 178.395 177.584 0.036 0.000 1.060 694 A CA -0.099 51.944 52.037 0.009 0.000 0.710 694 A CB 1.010 20.013 19.000 0.004 0.000 1.282 694 A HN 0.394 nan 8.150 nan 0.000 0.399 695 A N 1.622 124.466 122.820 0.040 0.000 1.972 695 A HA -0.034 4.288 4.320 0.003 0.000 0.219 695 A C 1.787 179.431 177.584 0.101 0.000 1.169 695 A CA 1.797 53.893 52.037 0.098 0.000 0.635 695 A CB -0.612 18.438 19.000 0.083 0.000 0.810 695 A HN 1.328 nan 8.150 nan 0.000 0.446 696 I N -0.078 120.495 120.570 0.006 0.000 2.264 696 I HA -0.288 3.884 4.170 0.003 0.000 0.248 696 I C 1.845 177.925 176.117 -0.061 0.000 1.111 696 I CA 1.678 62.926 61.300 -0.087 0.000 1.382 696 I CB -0.151 37.705 38.000 -0.240 0.000 1.060 696 I HN 0.282 nan 8.210 nan 0.000 0.418 697 N N 0.334 119.035 118.700 0.003 0.000 2.188 697 N HA -0.238 4.504 4.740 0.003 0.000 0.184 697 N C 1.461 177.032 175.510 0.101 0.000 1.018 697 N CA 1.426 54.495 53.050 0.031 0.000 0.858 697 N CB -0.617 37.906 38.487 0.059 0.000 0.989 697 N HN 0.628 nan 8.380 nan 0.000 0.426 698 W N 1.510 122.784 121.300 -0.043 0.000 2.379 698 W HA -0.038 4.623 4.660 0.001 0.000 0.307 698 W C 1.475 177.972 176.519 -0.036 0.000 1.200 698 W CA 0.794 58.126 57.345 -0.023 0.000 1.297 698 W CB -0.140 29.322 29.460 0.002 0.000 1.140 698 W HN -0.024 nan 8.180 nan 0.000 0.507 699 I N 0.456 121.019 120.570 -0.011 0.000 2.400 699 I HA -0.190 3.982 4.170 0.003 0.000 0.248 699 I C 1.879 177.889 176.117 -0.179 0.000 1.109 699 I CA 1.279 62.490 61.300 -0.148 0.000 1.425 699 I CB -0.366 37.612 38.000 -0.037 0.000 1.094 699 I HN -0.105 nan 8.210 nan 0.000 0.425 700 E N 0.651 120.758 120.200 -0.156 0.000 2.476 700 E HA 0.250 4.602 4.350 0.003 0.000 0.199 700 E C 0.734 177.254 176.600 -0.134 0.000 1.021 700 E CA 0.309 56.607 56.400 -0.171 0.000 0.907 700 E CB 0.598 30.154 29.700 -0.238 0.000 0.974 700 E HN 0.431 nan 8.360 nan 0.000 0.489 701 G N 2.119 110.852 108.800 -0.111 0.000 2.758 701 G HA2 -0.260 3.702 3.960 0.003 0.000 0.686 701 G HA3 -0.260 3.702 3.960 0.003 0.000 0.686 701 G C -0.616 174.258 174.900 -0.044 0.000 1.389 701 G CA -0.214 44.840 45.100 -0.075 0.000 0.845 701 G HN 0.201 nan 8.290 nan 0.000 0.572 702 R N 0.545 121.037 120.500 -0.013 0.000 2.536 702 R HA 0.587 4.929 4.340 0.003 0.000 0.269 702 R C 0.970 177.283 176.300 0.023 0.000 1.113 702 R CA 0.802 56.906 56.100 0.008 0.000 0.948 702 R CB 0.962 31.273 30.300 0.018 0.000 1.237 702 R HN 2.816 nan 8.270 nan 0.000 0.441 703 G N 3.335 112.152 108.800 0.029 0.000 2.543 703 G HA2 -0.327 3.635 3.960 0.003 0.000 0.286 703 G HA3 -0.327 3.635 3.960 0.003 0.000 0.286 703 G C -0.994 173.917 174.900 0.019 0.000 1.153 703 G CA 0.261 45.379 45.100 0.031 0.000 0.968 703 G HN 0.517 nan 8.290 nan 0.000 0.544 704 K N 0.852 121.263 120.400 0.019 0.000 2.235 704 K HA 0.622 4.944 4.320 0.003 0.000 0.266 704 K C -0.561 176.040 176.600 0.001 0.000 0.980 704 K CA -0.158 56.134 56.287 0.007 0.000 0.849 704 K CB 1.713 34.216 32.500 0.006 0.000 1.098 704 K HN 0.391 nan 8.250 nan 0.000 0.445 705 S N 1.965 117.656 115.700 -0.016 0.000 2.457 705 S HA 0.445 4.917 4.470 0.003 0.000 0.289 705 S C -0.520 174.063 174.600 -0.029 0.000 1.163 705 S CA -0.805 57.375 58.200 -0.034 0.000 1.078 705 S CB 0.911 64.075 63.200 -0.060 0.000 0.987 705 S HN 0.257 nan 8.310 nan 0.000 0.482 706 V N 3.241 123.140 119.914 -0.025 0.000 2.876 706 V HA 0.680 4.802 4.120 0.003 0.000 0.312 706 V C -0.572 175.510 176.094 -0.021 0.000 1.085 706 V CA -0.772 61.517 62.300 -0.019 0.000 0.945 706 V CB 2.132 33.948 31.823 -0.011 0.000 1.017 706 V HN 0.590 nan 8.190 nan 0.000 0.428 707 V N 2.981 122.886 119.914 -0.015 0.000 2.789 707 V HA 0.790 4.912 4.120 0.003 0.000 0.311 707 V C -0.971 175.122 176.094 -0.003 0.000 1.073 707 V CA -0.199 62.095 62.300 -0.009 0.000 0.921 707 V CB 1.809 33.628 31.823 -0.006 0.000 1.009 707 V HN 1.139 nan 8.190 nan 0.000 0.426 708 C N 5.733 125.029 119.300 -0.006 0.000 2.802 708 C HA 0.959 5.421 4.460 0.003 0.000 0.307 708 C C -0.895 174.076 174.990 -0.031 0.000 1.222 708 C CA 0.023 59.034 59.018 -0.011 0.000 1.580 708 C CB 1.524 29.253 27.740 -0.019 0.000 2.119 708 C HN 1.126 nan 8.230 nan 0.000 0.479 709 E N 2.832 123.011 120.200 -0.034 0.000 2.407 709 E HA 0.797 5.149 4.350 0.003 0.000 0.279 709 E C -1.387 175.168 176.600 -0.075 0.000 1.012 709 E CA -0.757 55.584 56.400 -0.099 0.000 0.800 709 E CB 1.755 31.454 29.700 -0.002 0.000 1.276 709 E HN 1.190 nan 8.360 nan 0.000 0.452 710 A N 0.753 123.483 122.820 -0.150 0.000 2.601 710 A HA 0.600 4.922 4.320 0.003 0.000 0.291 710 A C -1.709 175.838 177.584 -0.062 0.000 1.075 710 A CA -0.662 51.338 52.037 -0.060 0.000 0.671 710 A CB 1.848 20.820 19.000 -0.047 0.000 1.277 710 A HN 0.388 nan 8.150 nan 0.000 0.417 711 V N 2.161 122.092 119.914 0.028 0.000 2.487 711 V HA 0.478 4.600 4.120 0.003 0.000 0.298 711 V C -0.892 175.224 176.094 0.036 0.000 1.028 711 V CA -0.488 61.852 62.300 0.067 0.000 0.860 711 V CB 1.563 33.461 31.823 0.124 0.000 0.991 711 V HN 0.654 nan 8.190 nan 0.000 0.427 712 I N 5.980 126.567 120.570 0.028 0.000 2.330 712 I HA 0.418 4.590 4.170 0.003 0.000 0.289 712 I C -2.485 173.647 176.117 0.026 0.000 1.001 712 I CA -2.843 58.469 61.300 0.020 0.000 1.193 712 I CB 1.386 39.391 38.000 0.009 0.000 1.345 712 I HN 0.336 nan 8.210 nan 0.000 0.461 713 P HA 0.055 nan 4.420 nan 0.000 0.266 713 P C 0.794 178.105 177.300 0.019 0.000 1.195 713 P CA 0.146 63.259 63.100 0.023 0.000 0.768 713 P CB 0.889 32.600 31.700 0.019 0.000 0.838 714 A N 4.617 127.449 122.820 0.019 0.000 1.927 714 A HA -0.290 4.032 4.320 0.003 0.000 0.220 714 A C 2.089 179.681 177.584 0.013 0.000 1.185 714 A CA 1.955 54.002 52.037 0.016 0.000 0.639 714 A CB -1.107 17.903 19.000 0.015 0.000 0.820 714 A HN 0.586 nan 8.150 nan 0.000 0.451 715 K N -0.475 119.932 120.400 0.012 0.000 2.026 715 K HA -0.109 4.213 4.320 0.003 0.000 0.208 715 K C 1.813 178.419 176.600 0.009 0.000 1.048 715 K CA 1.717 58.010 56.287 0.010 0.000 0.929 715 K CB -0.275 32.231 32.500 0.009 0.000 0.713 715 K HN 0.271 nan 8.250 nan 0.000 0.439 716 V N 0.785 120.705 119.914 0.011 0.000 2.427 716 V HA -0.201 3.921 4.120 0.003 0.000 0.248 716 V C 2.298 178.397 176.094 0.009 0.000 1.051 716 V CA 1.357 63.663 62.300 0.010 0.000 1.048 716 V CB -0.076 31.753 31.823 0.011 0.000 0.666 716 V HN 0.157 nan 8.190 nan 0.000 0.456 717 V N -0.093 119.827 119.914 0.010 0.000 2.407 717 V HA -0.256 3.866 4.120 0.003 0.000 0.248 717 V C 2.564 178.662 176.094 0.007 0.000 1.055 717 V CA 2.267 64.572 62.300 0.009 0.000 1.049 717 V CB -0.733 31.097 31.823 0.011 0.000 0.662 717 V HN 0.440 nan 8.190 nan 0.000 0.455 718 R N 0.184 120.688 120.500 0.008 0.000 2.062 718 R HA -0.103 4.239 4.340 0.003 0.000 0.229 718 R C 2.236 178.539 176.300 0.005 0.000 1.128 718 R CA 1.714 57.818 56.100 0.006 0.000 0.960 718 R CB -0.171 30.133 30.300 0.007 0.000 0.855 718 R HN 0.620 nan 8.270 nan 0.000 0.432 719 E N -1.234 118.969 120.200 0.006 0.000 2.140 719 E HA -0.037 4.315 4.350 0.003 0.000 0.191 719 E C 1.749 178.352 176.600 0.005 0.000 0.973 719 E CA 0.983 57.386 56.400 0.005 0.000 0.829 719 E CB 0.389 30.092 29.700 0.005 0.000 0.781 719 E HN 0.101 nan 8.360 nan 0.000 0.466 720 V N 0.968 120.886 119.914 0.006 0.000 2.492 720 V HA -0.073 4.049 4.120 0.003 0.000 0.241 720 V C 1.960 178.057 176.094 0.005 0.000 1.041 720 V CA 0.975 63.279 62.300 0.006 0.000 1.057 720 V CB -0.093 31.734 31.823 0.008 0.000 0.711 720 V HN 0.205 nan 8.190 nan 0.000 0.468 721 L N -0.252 120.974 121.223 0.005 0.000 2.558 721 L HA 0.167 4.509 4.340 0.003 0.000 0.225 721 L C 0.782 177.653 176.870 0.001 0.000 1.128 721 L CA 0.089 54.931 54.840 0.003 0.000 0.868 721 L CB -0.186 41.876 42.059 0.004 0.000 1.006 721 L HN 0.243 nan 8.230 nan 0.000 0.454 722 K N 0.627 121.029 120.400 0.002 0.000 3.071 722 K HA -0.188 4.134 4.320 0.003 0.000 0.265 722 K C 0.186 176.786 176.600 0.000 0.000 1.060 722 K CA 1.035 57.322 56.287 0.001 0.000 0.767 722 K CB -2.235 30.265 32.500 -0.001 0.000 1.241 722 K HN 0.485 nan 8.250 nan 0.000 0.486 723 T N -1.791 112.764 114.554 0.002 0.000 2.630 723 T HA 0.554 4.906 4.350 0.003 0.000 0.300 723 T C -1.146 173.557 174.700 0.005 0.000 1.261 723 T CA 0.286 62.387 62.100 0.002 0.000 1.060 723 T CB 1.625 70.493 68.868 0.000 0.000 1.670 723 T HN 0.251 nan 8.240 nan 0.000 0.473 724 T N -1.095 113.462 114.554 0.006 0.000 2.930 724 T HA 0.498 4.850 4.350 0.003 0.000 0.290 724 T C 1.087 175.794 174.700 0.011 0.000 1.052 724 T CA -0.203 61.903 62.100 0.008 0.000 1.017 724 T CB 1.102 69.975 68.868 0.008 0.000 1.137 724 T HN 0.458 nan 8.240 nan 0.000 0.511 725 T N 0.451 115.014 114.554 0.015 0.000 2.746 725 T HA -0.109 4.243 4.350 0.003 0.000 0.267 725 T C 1.678 176.390 174.700 0.020 0.000 1.039 725 T CA 1.886 63.998 62.100 0.020 0.000 1.142 725 T CB -0.418 68.465 68.868 0.026 0.000 0.866 725 T HN 0.858 nan 8.240 nan 0.000 0.444 726 E N 0.716 120.926 120.200 0.017 0.000 2.085 726 E HA -0.142 4.210 4.350 0.003 0.000 0.194 726 E C 2.314 178.922 176.600 0.014 0.000 0.994 726 E CA 1.108 57.517 56.400 0.016 0.000 0.801 726 E CB -0.201 29.506 29.700 0.013 0.000 0.743 726 E HN 0.483 nan 8.360 nan 0.000 0.453 727 A N 0.850 123.676 122.820 0.011 0.000 1.898 727 A HA -0.146 4.176 4.320 0.003 0.000 0.216 727 A C 2.202 179.791 177.584 0.009 0.000 1.181 727 A CA 1.368 53.409 52.037 0.008 0.000 0.620 727 A CB -0.363 18.640 19.000 0.005 0.000 0.819 727 A HN 0.272 nan 8.150 nan 0.000 0.442 728 M N -0.375 119.231 119.600 0.010 0.000 2.080 728 M HA -0.126 4.356 4.480 0.003 0.000 0.260 728 M C 2.223 178.532 176.300 0.016 0.000 1.068 728 M CA 1.515 56.821 55.300 0.010 0.000 1.109 728 M CB -1.124 31.483 32.600 0.011 0.000 1.342 728 M HN 0.424 nan 8.290 nan 0.000 0.405 729 I N -0.216 120.367 120.570 0.021 0.000 2.208 729 I HA -0.279 3.893 4.170 0.003 0.000 0.245 729 I C 2.369 178.501 176.117 0.024 0.000 1.097 729 I CA 1.291 62.608 61.300 0.028 0.000 1.363 729 I CB -0.416 37.603 38.000 0.032 0.000 1.051 729 I HN 0.253 nan 8.210 nan 0.000 0.413 730 E N 0.467 120.679 120.200 0.019 0.000 2.110 730 E HA -0.145 4.207 4.350 0.003 0.000 0.193 730 E C 2.148 178.757 176.600 0.015 0.000 0.988 730 E CA 0.972 57.381 56.400 0.016 0.000 0.804 730 E CB -0.056 29.651 29.700 0.012 0.000 0.745 730 E HN 0.244 nan 8.360 nan 0.000 0.458 731 V N 0.615 120.536 119.914 0.012 0.000 2.379 731 V HA -0.195 3.927 4.120 0.003 0.000 0.245 731 V C 2.093 178.196 176.094 0.016 0.000 1.044 731 V CA 1.800 64.105 62.300 0.009 0.000 1.036 731 V CB -0.621 31.203 31.823 0.001 0.000 0.664 731 V HN 0.312 nan 8.190 nan 0.000 0.453 732 N N 0.290 119.003 118.700 0.022 0.000 2.069 732 N HA -0.149 4.593 4.740 0.003 0.000 0.191 732 N C 1.668 177.204 175.510 0.043 0.000 1.031 732 N CA 1.736 54.806 53.050 0.033 0.000 0.852 732 N CB -0.202 38.306 38.487 0.035 0.000 1.018 732 N HN 0.454 nan 8.380 nan 0.000 0.423 733 I N 0.271 120.864 120.570 0.039 0.000 2.202 733 I HA -0.222 3.950 4.170 0.003 0.000 0.242 733 I C 1.505 177.647 176.117 0.042 0.000 1.091 733 I CA 0.935 62.260 61.300 0.042 0.000 1.368 733 I CB -0.292 37.728 38.000 0.034 0.000 1.058 733 I HN 0.275 nan 8.210 nan 0.000 0.410 734 N N 0.493 119.211 118.700 0.030 0.000 2.457 734 N HA -0.123 4.619 4.740 0.003 0.000 0.180 734 N C 1.641 177.163 175.510 0.021 0.000 1.050 734 N CA 0.745 53.810 53.050 0.024 0.000 0.906 734 N CB 0.228 38.724 38.487 0.015 0.000 0.968 734 N HN 0.466 nan 8.380 nan 0.000 0.445 735 K N 0.933 121.345 120.400 0.021 0.000 2.218 735 K HA 0.104 4.426 4.320 0.003 0.000 0.214 735 K C 1.171 177.785 176.600 0.022 0.000 1.033 735 K CA 0.234 56.528 56.287 0.011 0.000 0.949 735 K CB 0.158 32.659 32.500 0.002 0.000 0.993 735 K HN -0.152 nan 8.250 nan 0.000 0.464 736 N N 1.026 119.753 118.700 0.045 0.000 2.381 736 N HA -0.055 4.687 4.740 0.003 0.000 0.182 736 N C 1.703 177.321 175.510 0.181 0.000 1.025 736 N CA 0.915 54.014 53.050 0.082 0.000 0.888 736 N CB 0.093 38.634 38.487 0.090 0.000 0.965 736 N HN 0.259 nan 8.380 nan 0.000 0.438 737 L N -0.951 120.367 121.223 0.159 0.000 2.546 737 L HA 0.136 4.478 4.340 0.003 0.000 0.182 737 L C 2.023 179.000 176.870 0.178 0.000 1.167 737 L CA 0.259 55.229 54.840 0.217 0.000 0.845 737 L CB -0.573 41.552 42.059 0.111 0.000 1.134 737 L HN -0.159 nan 8.230 nan 0.000 0.500 738 V N 0.666 120.637 119.914 0.095 0.000 2.307 738 V HA -0.145 3.977 4.120 0.003 0.000 0.245 738 V C 2.617 178.737 176.094 0.044 0.000 1.045 738 V CA 2.048 64.388 62.300 0.066 0.000 1.024 738 V CB -1.350 30.497 31.823 0.040 0.000 0.651 738 V HN 0.581 nan 8.190 nan 0.000 0.449 739 G N -0.340 108.475 108.800 0.025 0.000 2.446 739 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 739 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 739 G C 1.847 176.722 174.900 -0.042 0.000 1.168 739 G CA 1.251 46.346 45.100 -0.008 0.000 0.771 739 G HN 0.505 nan 8.290 nan 0.000 0.551 740 S N 0.934 116.594 115.700 -0.067 0.000 2.399 740 S HA 0.024 4.496 4.470 0.003 0.000 0.231 740 S C 2.737 177.235 174.600 -0.170 0.000 1.022 740 S CA 1.131 59.200 58.200 -0.219 0.000 0.983 740 S CB -0.290 62.623 63.200 -0.479 0.000 0.803 740 S HN 0.603 nan 8.310 nan 0.000 0.480 741 A N 1.847 124.677 122.820 0.018 0.000 1.873 741 A HA -0.052 4.270 4.320 0.003 0.000 0.215 741 A C 2.054 179.643 177.584 0.009 0.000 1.186 741 A CA 1.338 53.421 52.037 0.076 0.000 0.616 741 A CB -0.495 18.585 19.000 0.134 0.000 0.823 741 A HN 0.364 nan 8.150 nan 0.000 0.442 742 M N -0.208 119.391 119.600 -0.002 0.000 2.279 742 M HA -0.036 4.446 4.480 0.003 0.000 0.264 742 M C 2.213 178.494 176.300 -0.032 0.000 1.062 742 M CA 1.268 56.561 55.300 -0.012 0.000 1.099 742 M CB -1.546 31.048 32.600 -0.010 0.000 1.394 742 M HN 0.473 nan 8.290 nan 0.000 0.426 743 A N -0.545 122.240 122.820 -0.058 0.000 2.208 743 A HA 0.395 4.717 4.320 0.003 0.000 0.209 743 A C 1.553 179.087 177.584 -0.084 0.000 1.161 743 A CA 0.842 52.834 52.037 -0.075 0.000 0.782 743 A CB -0.777 18.162 19.000 -0.101 0.000 0.816 743 A HN 0.633 nan 8.150 nan 0.000 0.477 744 G N -0.143 108.610 108.800 -0.078 0.000 2.289 744 G HA2 -0.171 3.791 3.960 0.003 0.000 0.280 744 G HA3 -0.171 3.791 3.960 0.003 0.000 0.280 744 G C 0.185 175.011 174.900 -0.123 0.000 1.089 744 G CA 0.552 45.608 45.100 -0.073 0.000 0.939 744 G HN 1.035 nan 8.290 nan 0.000 0.499 745 S N -0.538 115.037 115.700 -0.208 0.000 2.562 745 S HA 0.714 5.186 4.470 0.003 0.000 0.275 745 S C 0.538 174.940 174.600 -0.330 0.000 1.281 745 S CA -0.746 57.253 58.200 -0.334 0.000 1.045 745 S CB 0.362 63.221 63.200 -0.569 0.000 0.962 745 S HN 0.414 nan 8.310 nan 0.000 0.503 746 I N 4.194 124.567 120.570 -0.327 0.000 2.390 746 I HA 0.368 4.540 4.170 0.003 0.000 0.283 746 I C 1.245 176.993 176.117 -0.615 0.000 1.016 746 I CA 0.112 61.203 61.300 -0.349 0.000 1.151 746 I CB 0.257 38.131 38.000 -0.210 0.000 1.293 746 I HN 1.029 nan 8.210 nan 0.000 0.458 747 G N 4.811 112.974 108.800 -1.062 0.000 2.179 747 G HA2 -0.216 3.746 3.960 0.003 0.000 0.260 747 G HA3 -0.216 3.746 3.960 0.003 0.000 0.260 747 G C 0.780 175.243 174.900 -0.728 0.000 0.977 747 G CA 0.062 44.248 45.100 -1.523 0.000 0.641 747 G HN 0.905 nan 8.290 nan 0.000 0.533 748 G N -0.211 108.202 108.800 -0.646 0.000 4.420 748 G HA2 0.488 4.450 3.960 0.003 0.000 0.299 748 G HA3 0.488 4.450 3.960 0.003 0.000 0.299 748 G C 0.036 174.648 174.900 -0.481 0.000 1.343 748 G CA -0.493 44.340 45.100 -0.444 0.000 1.272 748 G HN 0.383 nan 8.290 nan 0.000 0.610 749 Y N 1.587 121.793 120.300 -0.155 0.000 2.880 749 Y HA 0.245 4.796 4.550 0.001 0.000 0.386 749 Y C 0.718 176.619 175.900 0.002 0.000 1.172 749 Y CA -0.879 57.190 58.100 -0.052 0.000 1.770 749 Y CB -0.332 38.127 38.460 -0.003 0.000 1.809 749 Y HN 0.583 nan 8.280 nan 0.000 0.472 750 N N -1.921 116.809 118.700 0.049 0.000 2.934 750 N HA 0.654 5.397 4.740 0.003 0.000 0.253 750 N C 0.102 175.634 175.510 0.036 0.000 1.466 750 N CA -0.528 52.559 53.050 0.062 0.000 0.858 750 N CB 0.837 39.362 38.487 0.063 0.000 1.459 750 N HN -0.054 nan 8.380 nan 0.000 0.532 751 A N -0.474 122.389 122.820 0.073 0.000 1.887 751 A HA 0.091 4.413 4.320 0.003 0.000 0.212 751 A C 0.724 178.397 177.584 0.149 0.000 1.198 751 A CA 1.587 53.666 52.037 0.070 0.000 0.628 751 A CB -0.921 18.104 19.000 0.043 0.000 0.847 751 A HN 0.998 nan 8.150 nan 0.000 0.449 752 H N -5.050 114.003 119.070 -0.029 0.000 3.510 752 H HA 0.616 5.174 4.556 0.003 0.000 0.209 752 H C 0.686 175.991 175.328 -0.037 0.000 1.326 752 H CA 0.086 56.112 56.048 -0.036 0.000 1.236 752 H CB -0.251 29.492 29.762 -0.032 0.000 2.594 752 H HN 0.211 nan 8.280 nan 0.000 0.527 753 A N 1.262 124.032 122.820 -0.084 0.000 1.940 753 A HA -0.098 4.224 4.320 0.003 0.000 0.219 753 A C 2.587 180.064 177.584 -0.179 0.000 1.176 753 A CA 1.935 53.884 52.037 -0.148 0.000 0.631 753 A CB -0.896 18.064 19.000 -0.066 0.000 0.814 753 A HN 0.774 nan 8.150 nan 0.000 0.446 754 A N 0.215 122.956 122.820 -0.132 0.000 1.948 754 A HA -0.253 4.069 4.320 0.003 0.000 0.220 754 A C 1.955 179.449 177.584 -0.150 0.000 1.177 754 A CA 1.966 53.921 52.037 -0.137 0.000 0.636 754 A CB -0.676 18.268 19.000 -0.093 0.000 0.815 754 A HN 0.558 nan 8.150 nan 0.000 0.449 755 N N -0.147 118.461 118.700 -0.154 0.000 2.069 755 N HA -0.140 4.602 4.740 0.003 0.000 0.191 755 N C 1.491 176.904 175.510 -0.161 0.000 1.031 755 N CA 1.732 54.702 53.050 -0.134 0.000 0.852 755 N CB -0.441 37.986 38.487 -0.101 0.000 1.018 755 N HN 0.447 nan 8.380 nan 0.000 0.423 756 I N 0.289 120.716 120.570 -0.238 0.000 2.233 756 I HA -0.144 4.028 4.170 0.003 0.000 0.243 756 I C 2.262 178.298 176.117 -0.135 0.000 1.093 756 I CA 0.526 61.723 61.300 -0.170 0.000 1.380 756 I CB -0.649 37.239 38.000 -0.187 0.000 1.067 756 I HN -0.127 nan 8.210 nan 0.000 0.413 757 V N 0.339 120.137 119.914 -0.193 0.000 2.282 757 V HA -0.347 3.775 4.120 0.003 0.000 0.249 757 V C 2.475 178.373 176.094 -0.328 0.000 1.057 757 V CA 2.563 64.681 62.300 -0.304 0.000 1.032 757 V CB -1.183 30.376 31.823 -0.440 0.000 0.645 757 V HN 0.482 nan 8.190 nan 0.000 0.447 758 T N 0.216 114.634 114.554 -0.228 0.000 2.708 758 T HA -0.142 4.210 4.350 0.003 0.000 0.266 758 T C 2.073 176.769 174.700 -0.006 0.000 1.037 758 T CA 1.607 63.635 62.100 -0.120 0.000 1.146 758 T CB -0.478 68.338 68.868 -0.088 0.000 0.865 758 T HN 0.580 nan 8.240 nan 0.000 0.435 759 A N 1.092 123.902 122.820 -0.016 0.000 1.908 759 A HA -0.040 4.282 4.320 0.003 0.000 0.218 759 A C 2.296 179.910 177.584 0.050 0.000 1.181 759 A CA 1.318 53.364 52.037 0.015 0.000 0.627 759 A CB -0.794 18.205 19.000 -0.003 0.000 0.818 759 A HN 0.536 nan 8.150 nan 0.000 0.445 760 I N -2.165 118.446 120.570 0.068 0.000 2.286 760 I HA -0.214 3.958 4.170 0.003 0.000 0.245 760 I C 2.343 178.571 176.117 0.184 0.000 1.104 760 I CA 1.055 62.420 61.300 0.108 0.000 1.397 760 I CB -0.419 37.648 38.000 0.112 0.000 1.072 760 I HN 0.315 nan 8.210 nan 0.000 0.417 761 Y N 0.985 121.270 120.300 -0.025 0.000 2.165 761 Y HA -0.222 4.331 4.550 0.004 0.000 0.286 761 Y C 2.447 178.340 175.900 -0.012 0.000 1.155 761 Y CA 1.233 59.321 58.100 -0.020 0.000 1.164 761 Y CB -0.703 37.747 38.460 -0.018 0.000 0.978 761 Y HN 0.097 nan 8.280 nan 0.000 0.513 762 I N -0.831 119.830 120.570 0.151 0.000 2.252 762 I HA -0.294 3.878 4.170 0.003 0.000 0.245 762 I C 2.512 178.658 176.117 0.048 0.000 1.102 762 I CA 1.192 62.540 61.300 0.080 0.000 1.385 762 I CB -0.575 37.464 38.000 0.063 0.000 1.064 762 I HN 0.127 nan 8.210 nan 0.000 0.414 763 A N -0.490 122.358 122.820 0.046 0.000 1.969 763 A HA -0.180 4.142 4.320 0.003 0.000 0.218 763 A C 2.032 179.621 177.584 0.009 0.000 1.169 763 A CA 1.374 53.427 52.037 0.027 0.000 0.635 763 A CB -0.826 18.191 19.000 0.028 0.000 0.810 763 A HN 0.577 nan 8.150 nan 0.000 0.445 764 C N -0.829 118.470 119.300 -0.002 0.000 2.688 764 C HA 0.509 4.971 4.460 0.003 0.000 0.297 764 C C 1.758 176.710 174.990 -0.063 0.000 1.308 764 C CA -0.211 58.784 59.018 -0.038 0.000 1.726 764 C CB -1.146 26.559 27.740 -0.058 0.000 1.982 764 C HN 1.028 nan 8.230 nan 0.000 0.604 765 G N 1.340 110.115 108.800 -0.041 0.000 2.179 765 G HA2 -0.197 3.765 3.960 0.003 0.000 0.257 765 G HA3 -0.197 3.765 3.960 0.003 0.000 0.257 765 G C 0.064 174.914 174.900 -0.084 0.000 1.010 765 G CA 0.136 45.209 45.100 -0.046 0.000 0.736 765 G HN 0.526 nan 8.290 nan 0.000 0.513 766 Q N 0.025 119.742 119.800 -0.138 0.000 2.316 766 Q HA 0.354 4.696 4.340 0.003 0.000 0.215 766 Q C 0.016 175.969 176.000 -0.078 0.000 1.020 766 Q CA -0.510 55.148 55.803 -0.241 0.000 0.970 766 Q CB 0.505 28.815 28.738 -0.713 0.000 1.187 766 Q HN 0.336 nan 8.270 nan 0.000 0.546 767 D N -0.032 120.341 120.400 -0.045 0.000 2.365 767 D HA 0.234 4.876 4.640 0.003 0.000 0.237 767 D C 0.358 176.761 176.300 0.172 0.000 1.190 767 D CA -0.091 53.940 54.000 0.052 0.000 0.867 767 D CB 0.891 41.716 40.800 0.042 0.000 1.050 767 D HN 0.511 nan 8.370 nan 0.000 0.491 768 A N 3.903 126.816 122.820 0.156 0.000 2.019 768 A HA -0.074 4.248 4.320 0.003 0.000 0.219 768 A C 2.054 179.700 177.584 0.103 0.000 1.164 768 A CA 1.592 53.731 52.037 0.170 0.000 0.644 768 A CB -0.284 18.777 19.000 0.103 0.000 0.805 768 A HN 0.626 nan 8.150 nan 0.000 0.449 769 A N -0.809 122.059 122.820 0.081 0.000 2.067 769 A HA -0.144 4.178 4.320 0.003 0.000 0.219 769 A C 1.895 179.513 177.584 0.055 0.000 1.158 769 A CA 1.291 53.358 52.037 0.051 0.000 0.661 769 A CB -0.413 18.612 19.000 0.042 0.000 0.801 769 A HN 0.653 nan 8.150 nan 0.000 0.452 770 Q N -0.598 119.265 119.800 0.104 0.000 2.482 770 Q HA -0.087 4.255 4.340 0.003 0.000 0.209 770 Q C 1.427 177.456 176.000 0.049 0.000 0.961 770 Q CA 0.477 56.349 55.803 0.115 0.000 0.945 770 Q CB -0.215 28.635 28.738 0.186 0.000 1.012 770 Q HN 0.738 nan 8.270 nan 0.000 0.515 771 N N -0.039 118.641 118.700 -0.034 0.000 2.364 771 N HA -0.138 4.604 4.740 0.003 0.000 0.183 771 N C 1.329 176.782 175.510 -0.095 0.000 1.022 771 N CA 0.762 53.712 53.050 -0.167 0.000 0.883 771 N CB 0.092 38.483 38.487 -0.160 0.000 0.965 771 N HN 0.009 nan 8.380 nan 0.000 0.438 772 V N -0.298 119.591 119.914 -0.040 0.000 2.233 772 V HA -0.177 3.945 4.120 0.003 0.000 0.247 772 V C 2.278 178.359 176.094 -0.022 0.000 1.050 772 V CA 2.216 64.498 62.300 -0.030 0.000 1.010 772 V CB -1.206 30.611 31.823 -0.011 0.000 0.637 772 V HN 0.548 nan 8.190 nan 0.000 0.444 773 G N -1.649 107.153 108.800 0.004 0.000 2.492 773 G HA2 -0.112 3.850 3.960 0.003 0.000 0.214 773 G HA3 -0.112 3.850 3.960 0.003 0.000 0.214 773 G C 1.752 176.672 174.900 0.033 0.000 1.147 773 G CA 0.764 45.880 45.100 0.027 0.000 0.809 773 G HN 0.475 nan 8.290 nan 0.000 0.533 774 S N 1.115 116.823 115.700 0.013 0.000 2.419 774 S HA -0.097 4.375 4.470 0.003 0.000 0.235 774 S C 2.483 177.056 174.600 -0.045 0.000 1.019 774 S CA 1.243 59.444 58.200 0.001 0.000 0.982 774 S CB -0.134 63.050 63.200 -0.027 0.000 0.789 774 S HN 0.305 nan 8.310 nan 0.000 0.490 775 S N 1.612 117.266 115.700 -0.077 0.000 2.555 775 S HA 0.093 4.565 4.470 0.003 0.000 0.230 775 S C 0.487 175.085 174.600 -0.003 0.000 0.978 775 S CA -0.070 58.085 58.200 -0.075 0.000 0.934 775 S CB -0.265 62.876 63.200 -0.099 0.000 0.766 775 S HN 0.453 nan 8.310 nan 0.000 0.533 776 N N 1.581 120.315 118.700 0.057 0.000 2.357 776 N HA 0.086 4.828 4.740 0.003 0.000 0.257 776 N C -0.484 175.182 175.510 0.260 0.000 1.250 776 N CA 0.410 53.556 53.050 0.160 0.000 0.862 776 N CB 0.435 39.123 38.487 0.335 0.000 1.066 776 N HN 0.263 nan 8.380 nan 0.000 0.468 777 C N 3.571 123.044 119.300 0.288 0.000 3.113 777 C HA 0.539 5.001 4.460 0.003 0.000 0.376 777 C C -0.965 174.236 174.990 0.352 0.000 1.077 777 C CA -0.991 58.207 59.018 0.299 0.000 1.253 777 C CB 0.373 28.190 27.740 0.129 0.000 1.637 777 C HN 0.766 nan 8.230 nan 0.000 0.535 778 I N 5.143 125.945 120.570 0.385 0.000 2.382 778 I HA 0.488 4.660 4.170 0.003 0.000 0.286 778 I C -0.060 176.163 176.117 0.177 0.000 1.002 778 I CA 0.375 61.878 61.300 0.339 0.000 1.135 778 I CB 1.603 39.833 38.000 0.384 0.000 1.288 778 I HN 0.771 nan 8.210 nan 0.000 0.448 779 T N 8.317 122.958 114.554 0.145 0.000 2.744 779 T HA 0.520 4.872 4.350 0.003 0.000 0.291 779 T C -0.280 174.463 174.700 0.072 0.000 0.957 779 T CA -0.269 61.881 62.100 0.084 0.000 1.002 779 T CB 0.595 69.506 68.868 0.072 0.000 0.919 779 T HN 0.361 nan 8.240 nan 0.000 0.468 780 L N 3.968 125.218 121.223 0.045 0.000 2.362 780 L HA 0.668 5.010 4.340 0.003 0.000 0.271 780 L C -0.367 176.523 176.870 0.033 0.000 1.002 780 L CA -0.811 54.063 54.840 0.056 0.000 0.818 780 L CB 1.991 44.101 42.059 0.085 0.000 1.298 780 L HN 0.443 nan 8.230 nan 0.000 0.420 781 M N 3.281 122.918 119.600 0.062 0.000 2.393 781 M HA 0.452 4.934 4.480 0.003 0.000 0.299 781 M C -1.116 175.253 176.300 0.116 0.000 1.103 781 M CA -0.433 54.905 55.300 0.064 0.000 0.910 781 M CB 2.948 35.569 32.600 0.034 0.000 1.659 781 M HN 0.636 nan 8.290 nan 0.000 0.445 782 E N 1.764 122.067 120.200 0.171 0.000 2.412 782 E HA 0.748 5.100 4.350 0.003 0.000 0.279 782 E C -1.548 175.130 176.600 0.130 0.000 0.984 782 E CA -1.198 55.288 56.400 0.142 0.000 0.788 782 E CB 1.633 31.413 29.700 0.134 0.000 1.277 782 E HN 0.693 nan 8.360 nan 0.000 0.455 783 A N 1.488 124.353 122.820 0.075 0.000 2.488 783 A HA 0.454 4.776 4.320 0.003 0.000 0.249 783 A C -0.032 177.583 177.584 0.052 0.000 1.083 783 A CA 0.310 52.381 52.037 0.057 0.000 0.768 783 A CB 0.629 19.649 19.000 0.033 0.000 1.017 783 A HN 0.492 nan 8.150 nan 0.000 0.496 784 S N 0.768 116.503 115.700 0.058 0.000 2.697 784 S HA 0.857 5.330 4.470 0.003 0.000 0.289 784 S C 0.026 174.645 174.600 0.031 0.000 1.149 784 S CA 0.684 58.910 58.200 0.042 0.000 0.850 784 S CB 1.265 64.519 63.200 0.089 0.000 1.151 784 S HN 2.745 nan 8.310 nan 0.000 0.491 785 G N 2.306 111.117 108.800 0.019 0.000 2.710 785 G HA2 -0.101 3.861 3.960 0.003 0.000 0.668 785 G HA3 -0.101 3.861 3.960 0.003 0.000 0.668 785 G C -2.412 172.493 174.900 0.007 0.000 1.320 785 G CA -0.215 44.895 45.100 0.015 0.000 0.860 785 G HN 0.599 nan 8.290 nan 0.000 0.538 786 P HA -0.015 nan 4.420 nan 0.000 0.214 786 P C 2.169 179.471 177.300 0.004 0.000 1.162 786 P CA 3.001 66.103 63.100 0.004 0.000 0.879 786 P CB -0.117 31.586 31.700 0.005 0.000 0.786 787 T N -5.600 108.958 114.554 0.007 0.000 3.100 787 T HA 0.090 4.442 4.350 0.003 0.000 0.253 787 T C 0.819 175.525 174.700 0.009 0.000 1.118 787 T CA 0.311 62.416 62.100 0.007 0.000 1.058 787 T CB -1.068 67.805 68.868 0.009 0.000 0.953 787 T HN -0.062 nan 8.240 nan 0.000 0.515 788 N N 1.267 119.974 118.700 0.011 0.000 2.754 788 N HA -0.150 4.592 4.740 0.003 0.000 0.248 788 N C 0.196 175.717 175.510 0.018 0.000 1.093 788 N CA 1.024 54.082 53.050 0.014 0.000 0.699 788 N CB -1.360 37.133 38.487 0.009 0.000 1.016 788 N HN 0.777 nan 8.380 nan 0.000 0.552 789 E N -1.337 118.875 120.200 0.020 0.000 2.562 789 E HA 0.089 4.441 4.350 0.003 0.000 0.214 789 E C -0.681 175.935 176.600 0.026 0.000 0.979 789 E CA -0.299 56.114 56.400 0.021 0.000 1.002 789 E CB 0.460 30.170 29.700 0.016 0.000 1.048 789 E HN 0.351 nan 8.360 nan 0.000 0.488 790 D N 1.158 121.578 120.400 0.033 0.000 2.264 790 D HA 0.157 4.799 4.640 0.003 0.000 0.249 790 D C -0.484 175.852 176.300 0.059 0.000 1.070 790 D CA -0.428 53.597 54.000 0.042 0.000 0.912 790 D CB 1.879 42.706 40.800 0.045 0.000 1.193 790 D HN -0.037 nan 8.370 nan 0.000 0.427 791 L N 3.179 124.436 121.223 0.057 0.000 2.255 791 L HA 0.209 4.551 4.340 0.003 0.000 0.289 791 L C -1.163 175.759 176.870 0.087 0.000 1.046 791 L CA -0.597 54.281 54.840 0.063 0.000 0.816 791 L CB 0.207 42.284 42.059 0.030 0.000 1.197 791 L HN 0.232 nan 8.230 nan 0.000 0.427 792 Y N 6.206 126.513 120.300 0.012 0.000 2.313 792 Y HA 0.592 5.144 4.550 0.003 0.000 0.332 792 Y C -0.745 175.165 175.900 0.015 0.000 1.071 792 Y CA -0.533 57.574 58.100 0.012 0.000 1.169 792 Y CB 0.952 39.418 38.460 0.009 0.000 1.192 792 Y HN 0.642 nan 8.280 nan 0.000 0.487 793 I N 6.094 126.214 120.570 -0.750 0.000 2.619 793 I HA 0.540 4.712 4.170 0.003 0.000 0.292 793 I C -1.474 174.253 176.117 -0.649 0.000 1.100 793 I CA -0.321 60.666 61.300 -0.521 0.000 1.043 793 I CB 1.600 39.468 38.000 -0.221 0.000 1.239 793 I HN 0.776 nan 8.210 nan 0.000 0.420 794 S N 5.793 121.263 115.700 -0.383 0.000 2.549 794 S HA 0.722 5.194 4.470 0.003 0.000 0.280 794 S C -1.266 173.293 174.600 -0.068 0.000 1.109 794 S CA -0.652 57.422 58.200 -0.209 0.000 0.905 794 S CB 1.694 64.838 63.200 -0.093 0.000 1.081 794 S HN 0.675 nan 8.310 nan 0.000 0.477 795 C N 2.098 121.377 119.300 -0.034 0.000 2.431 795 C HA 0.820 5.282 4.460 0.003 0.000 0.321 795 C C -0.244 174.755 174.990 0.014 0.000 1.202 795 C CA -0.349 58.673 59.018 0.007 0.000 1.398 795 C CB 1.249 28.990 27.740 0.002 0.000 2.047 795 C HN 0.977 nan 8.230 nan 0.000 0.465 796 T N 4.834 119.411 114.554 0.037 0.000 2.809 796 T HA 0.532 4.884 4.350 0.003 0.000 0.284 796 T C -0.440 174.281 174.700 0.036 0.000 0.992 796 T CA -0.233 61.872 62.100 0.009 0.000 0.957 796 T CB 0.787 69.638 68.868 -0.028 0.000 0.942 796 T HN 0.560 nan 8.240 nan 0.000 0.439 797 M N 4.663 124.272 119.600 0.015 0.000 2.006 797 M HA 0.287 4.769 4.480 0.003 0.000 0.314 797 M C -2.118 174.183 176.300 0.002 0.000 0.926 797 M CA -2.162 53.167 55.300 0.048 0.000 0.906 797 M CB 2.328 34.955 32.600 0.045 0.000 1.422 797 M HN 0.223 nan 8.290 nan 0.000 0.397 798 P HA -0.033 nan 4.420 nan 0.000 0.229 798 P C 0.124 177.415 177.300 -0.014 0.000 1.160 798 P CA 0.775 63.825 63.100 -0.084 0.000 0.777 798 P CB 0.283 31.846 31.700 -0.228 0.000 0.814 799 S N -1.411 114.316 115.700 0.045 0.000 2.472 799 S HA 0.345 4.817 4.470 0.003 0.000 0.191 799 S C -0.227 174.414 174.600 0.068 0.000 1.244 799 S CA -0.621 57.611 58.200 0.053 0.000 1.227 799 S CB -1.121 62.123 63.200 0.074 0.000 1.381 799 S HN -0.093 nan 8.310 nan 0.000 0.394 800 I N 2.298 122.908 120.570 0.066 0.000 2.347 800 I HA 0.188 4.360 4.170 0.003 0.000 0.294 800 I C 0.067 176.251 176.117 0.111 0.000 1.090 800 I CA -0.030 61.333 61.300 0.104 0.000 1.314 800 I CB 0.483 38.536 38.000 0.089 0.000 1.423 800 I HN 0.426 nan 8.210 nan 0.000 0.503 801 E N 7.357 127.652 120.200 0.157 0.000 2.044 801 E HA 0.587 4.939 4.350 0.003 0.000 0.282 801 E C -0.645 175.994 176.600 0.065 0.000 1.031 801 E CA -0.079 56.386 56.400 0.107 0.000 0.824 801 E CB 1.610 31.377 29.700 0.111 0.000 1.076 801 E HN 0.480 nan 8.360 nan 0.000 0.395 802 I N 1.473 122.030 120.570 -0.022 0.000 3.195 802 I HA 0.725 4.897 4.170 0.003 0.000 0.313 802 I C -0.792 175.254 176.117 -0.117 0.000 1.237 802 I CA -0.603 60.614 61.300 -0.139 0.000 0.963 802 I CB 2.304 40.230 38.000 -0.124 0.000 1.278 802 I HN 0.578 nan 8.210 nan 0.000 0.460 803 G N 0.204 108.911 108.800 -0.155 0.000 2.632 803 G HA2 0.431 4.393 3.960 0.003 0.000 0.292 803 G HA3 0.431 4.393 3.960 0.003 0.000 0.292 803 G C -0.465 174.359 174.900 -0.126 0.000 1.465 803 G CA 0.264 45.291 45.100 -0.122 0.000 0.824 803 G HN 0.610 nan 8.290 nan 0.000 0.509 804 T N -2.658 111.832 114.554 -0.107 0.000 3.040 804 T HA 0.476 4.828 4.350 0.003 0.000 0.266 804 T C 0.116 174.766 174.700 -0.084 0.000 1.005 804 T CA 0.027 62.072 62.100 -0.092 0.000 0.906 804 T CB 0.427 69.248 68.868 -0.078 0.000 1.082 804 T HN 0.603 nan 8.240 nan 0.000 0.531 805 V N 0.950 120.808 119.914 -0.093 0.000 2.789 805 V HA 0.812 4.934 4.120 0.003 0.000 0.311 805 V C 0.668 176.717 176.094 -0.075 0.000 1.073 805 V CA 0.070 62.319 62.300 -0.084 0.000 0.921 805 V CB 0.972 32.730 31.823 -0.109 0.000 1.009 805 V HN 0.891 nan 8.190 nan 0.000 0.426 806 G N 2.678 111.445 108.800 -0.056 0.000 2.781 806 G HA2 0.419 4.381 3.960 0.003 0.000 0.683 806 G HA3 0.419 4.381 3.960 0.003 0.000 0.683 806 G C 0.540 175.416 174.900 -0.041 0.000 1.390 806 G CA -0.164 44.910 45.100 -0.043 0.000 0.850 806 G HN 2.361 nan 8.290 nan 0.000 0.557 807 G N -0.292 108.492 108.800 -0.028 0.000 2.611 807 G HA2 0.148 4.110 3.960 0.003 0.000 0.301 807 G HA3 0.148 4.110 3.960 0.003 0.000 0.301 807 G C 1.965 176.853 174.900 -0.020 0.000 1.233 807 G CA 2.029 47.115 45.100 -0.022 0.000 0.993 807 G HN 2.525 nan 8.290 nan 0.000 0.553 808 G N -0.554 108.232 108.800 -0.023 0.000 2.509 808 G HA2 0.184 4.146 3.960 0.003 0.000 0.218 808 G HA3 0.184 4.146 3.960 0.003 0.000 0.218 808 G C 1.836 176.719 174.900 -0.028 0.000 1.124 808 G CA 2.242 47.331 45.100 -0.017 0.000 0.776 808 G HN 1.923 nan 8.290 nan 0.000 0.547 809 T N -1.823 112.705 114.554 -0.044 0.000 3.113 809 T HA 0.009 4.361 4.350 0.003 0.000 0.263 809 T C 1.810 176.485 174.700 -0.041 0.000 1.143 809 T CA 0.707 62.778 62.100 -0.049 0.000 1.090 809 T CB -0.179 68.650 68.868 -0.064 0.000 0.922 809 T HN 0.094 nan 8.240 nan 0.000 0.521 810 N N 0.872 119.552 118.700 -0.033 0.000 2.463 810 N HA 0.217 4.959 4.740 0.003 0.000 0.181 810 N C 0.244 175.733 175.510 -0.036 0.000 1.078 810 N CA 0.179 53.211 53.050 -0.031 0.000 0.902 810 N CB -0.139 38.334 38.487 -0.022 0.000 0.970 810 N HN 0.524 nan 8.380 nan 0.000 0.451 811 L N 0.778 121.981 121.223 -0.034 0.000 2.350 811 L HA 0.240 4.582 4.340 0.003 0.000 0.275 811 L C 1.750 178.582 176.870 -0.063 0.000 1.099 811 L CA -0.489 54.322 54.840 -0.048 0.000 0.808 811 L CB 1.241 43.291 42.059 -0.014 0.000 1.149 811 L HN -0.103 nan 8.230 nan 0.000 0.442 812 L N 2.164 123.328 121.223 -0.099 0.000 2.012 812 L HA -0.129 4.213 4.340 0.003 0.000 0.210 812 L C -0.389 176.436 176.870 -0.074 0.000 1.073 812 L CA 1.519 56.303 54.840 -0.094 0.000 0.748 812 L CB -1.536 40.448 42.059 -0.124 0.000 0.891 812 L HN 0.586 nan 8.230 nan 0.000 0.431 813 P HA -0.185 nan 4.420 nan 0.000 0.215 813 P C 1.415 178.698 177.300 -0.028 0.000 1.153 813 P CA 1.135 64.206 63.100 -0.049 0.000 0.853 813 P CB -0.080 31.598 31.700 -0.038 0.000 0.788 814 Q N -0.332 119.453 119.800 -0.024 0.000 2.230 814 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 814 Q C 1.993 177.977 176.000 -0.027 0.000 0.963 814 Q CA 1.261 57.051 55.803 -0.021 0.000 0.866 814 Q CB -1.082 27.645 28.738 -0.020 0.000 0.931 814 Q HN 0.466 nan 8.270 nan 0.000 0.452 815 Q N 0.587 120.367 119.800 -0.033 0.000 2.167 815 Q HA -0.009 4.333 4.340 0.003 0.000 0.202 815 Q C 2.080 178.065 176.000 -0.024 0.000 0.970 815 Q CA 1.213 56.997 55.803 -0.032 0.000 0.855 815 Q CB -0.133 28.583 28.738 -0.037 0.000 0.911 815 Q HN 0.488 nan 8.270 nan 0.000 0.438 816 A N 0.239 123.045 122.820 -0.024 0.000 1.902 816 A HA -0.188 4.134 4.320 0.003 0.000 0.217 816 A C 2.290 179.870 177.584 -0.006 0.000 1.181 816 A CA 1.240 53.267 52.037 -0.017 0.000 0.623 816 A CB -0.864 18.125 19.000 -0.020 0.000 0.818 816 A HN 0.471 nan 8.150 nan 0.000 0.443 817 C N -0.848 118.448 119.300 -0.006 0.000 2.440 817 C HA 0.007 4.469 4.460 0.003 0.000 0.278 817 C C 2.634 177.625 174.990 0.002 0.000 1.295 817 C CA 0.886 59.905 59.018 0.002 0.000 1.738 817 C CB -1.471 26.270 27.740 0.001 0.000 1.987 817 C HN 0.618 nan 8.230 nan 0.000 0.492 818 L N 0.137 121.354 121.223 -0.010 0.000 2.093 818 L HA -0.202 4.140 4.340 0.003 0.000 0.208 818 L C 2.769 179.642 176.870 0.005 0.000 1.085 818 L CA 1.472 56.305 54.840 -0.012 0.000 0.755 818 L CB -0.678 41.364 42.059 -0.028 0.000 0.904 818 L HN 0.438 nan 8.230 nan 0.000 0.435 819 Q N -0.665 119.138 119.800 0.004 0.000 2.119 819 Q HA -0.250 4.092 4.340 0.003 0.000 0.201 819 Q C 2.279 178.296 176.000 0.027 0.000 0.972 819 Q CA 1.555 57.365 55.803 0.011 0.000 0.847 819 Q CB -0.165 28.574 28.738 0.001 0.000 0.903 819 Q HN 0.473 nan 8.270 nan 0.000 0.433 820 M N 0.277 119.893 119.600 0.028 0.000 2.195 820 M HA -0.194 4.288 4.480 0.003 0.000 0.260 820 M C 1.328 177.676 176.300 0.080 0.000 1.066 820 M CA 1.437 56.762 55.300 0.041 0.000 1.089 820 M CB 0.171 32.792 32.600 0.035 0.000 1.377 820 M HN 0.206 nan 8.290 nan 0.000 0.411 821 L N -1.167 120.111 121.223 0.092 0.000 2.554 821 L HA 0.237 4.579 4.340 0.003 0.000 0.225 821 L C 1.249 178.237 176.870 0.196 0.000 1.104 821 L CA 0.379 55.323 54.840 0.174 0.000 0.866 821 L CB -0.073 42.034 42.059 0.079 0.000 1.047 821 L HN 0.600 nan 8.230 nan 0.000 0.468 822 G N 0.971 109.835 108.800 0.106 0.000 2.160 822 G HA2 -0.251 3.711 3.960 0.003 0.000 0.244 822 G HA3 -0.251 3.711 3.960 0.003 0.000 0.244 822 G C 0.539 175.480 174.900 0.069 0.000 1.022 822 G CA 0.372 45.524 45.100 0.085 0.000 0.741 822 G HN 0.352 nan 8.290 nan 0.000 0.508 823 V N -3.323 116.616 119.914 0.042 0.000 3.166 823 V HA 0.491 4.613 4.120 0.003 0.000 0.332 823 V C 0.654 176.741 176.094 -0.012 0.000 1.434 823 V CA 0.288 62.596 62.300 0.012 0.000 1.121 823 V CB 0.859 32.677 31.823 -0.008 0.000 1.062 823 V HN 0.411 nan 8.190 nan 0.000 0.489 824 Q N 2.028 121.823 119.800 -0.009 0.000 2.337 824 Q HA 0.452 4.794 4.340 0.003 0.000 0.270 824 Q C 0.836 176.820 176.000 -0.026 0.000 1.002 824 Q CA 1.784 57.574 55.803 -0.021 0.000 0.888 824 Q CB 1.014 29.742 28.738 -0.017 0.000 1.222 824 Q HN 1.142 nan 8.270 nan 0.000 0.400 825 G N 2.582 111.359 108.800 -0.038 0.000 2.749 825 G HA2 -0.216 3.746 3.960 0.003 0.000 0.242 825 G HA3 -0.216 3.746 3.960 0.003 0.000 0.242 825 G C -0.452 174.419 174.900 -0.049 0.000 1.364 825 G CA -0.237 44.838 45.100 -0.042 0.000 0.888 825 G HN 1.040 nan 8.290 nan 0.000 0.566 826 A N -1.277 121.513 122.820 -0.050 0.000 2.445 826 A HA 0.473 4.795 4.320 0.003 0.000 0.242 826 A C 0.887 178.456 177.584 -0.025 0.000 1.075 826 A CA 0.853 52.855 52.037 -0.058 0.000 0.777 826 A CB 0.585 19.556 19.000 -0.048 0.000 1.013 826 A HN 2.268 nan 8.150 nan 0.000 0.493 827 C N 4.483 123.770 119.300 -0.022 0.000 2.203 827 C HA 0.376 4.838 4.460 0.003 0.000 0.325 827 C C 1.724 176.732 174.990 0.030 0.000 1.156 827 C CA -0.721 58.300 59.018 0.005 0.000 1.597 827 C CB -1.506 26.237 27.740 0.004 0.000 2.148 827 C HN 1.032 nan 8.230 nan 0.000 0.472 828 K N 2.651 123.072 120.400 0.035 0.000 2.015 828 K HA -0.215 4.107 4.320 0.003 0.000 0.220 828 K C 0.876 177.511 176.600 0.058 0.000 1.055 828 K CA 2.304 58.621 56.287 0.050 0.000 0.951 828 K CB -0.237 32.285 32.500 0.036 0.000 0.725 828 K HN 0.590 nan 8.250 nan 0.000 0.449 829 D N 0.307 120.733 120.400 0.044 0.000 2.194 829 D HA -0.056 4.586 4.640 0.003 0.000 0.204 829 D C 0.265 176.594 176.300 0.048 0.000 0.964 829 D CA 0.876 54.901 54.000 0.042 0.000 0.846 829 D CB -0.144 40.675 40.800 0.031 0.000 0.962 829 D HN 0.212 nan 8.370 nan 0.000 0.490 830 N N 0.392 119.121 118.700 0.048 0.000 2.791 830 N HA 0.194 4.936 4.740 0.003 0.000 0.265 830 N C -2.888 172.654 175.510 0.053 0.000 1.580 830 N CA -1.850 51.230 53.050 0.050 0.000 0.809 830 N CB 1.017 39.526 38.487 0.037 0.000 1.178 830 N HN -0.256 nan 8.380 nan 0.000 0.499 831 P HA 0.104 nan 4.420 nan 0.000 0.260 831 P C 0.852 178.172 177.300 0.033 0.000 1.172 831 P CA 1.096 64.246 63.100 0.082 0.000 0.760 831 P CB 0.453 32.303 31.700 0.250 0.000 0.773 832 G N 3.074 111.853 108.800 -0.034 0.000 2.258 832 G HA2 -0.303 3.659 3.960 0.003 0.000 0.233 832 G HA3 -0.303 3.659 3.960 0.003 0.000 0.233 832 G C 1.242 176.130 174.900 -0.020 0.000 1.006 832 G CA 0.455 45.533 45.100 -0.035 0.000 0.620 832 G HN 0.513 nan 8.290 nan 0.000 0.511 833 E N 1.273 121.471 120.200 -0.003 0.000 2.118 833 E HA -0.081 4.271 4.350 0.003 0.000 0.195 833 E C 2.236 178.833 176.600 -0.005 0.000 0.992 833 E CA 2.021 58.423 56.400 0.004 0.000 0.804 833 E CB -0.303 29.407 29.700 0.017 0.000 0.741 833 E HN 0.532 nan 8.360 nan 0.000 0.458 834 N N -0.094 118.597 118.700 -0.016 0.000 2.142 834 N HA -0.086 4.656 4.740 0.003 0.000 0.186 834 N C 1.523 177.008 175.510 -0.041 0.000 1.023 834 N CA 1.556 54.593 53.050 -0.022 0.000 0.852 834 N CB -0.622 37.848 38.487 -0.029 0.000 0.998 834 N HN 0.288 nan 8.380 nan 0.000 0.424 835 A N 1.263 124.051 122.820 -0.052 0.000 1.933 835 A HA -0.087 4.235 4.320 0.003 0.000 0.218 835 A C 2.220 179.774 177.584 -0.049 0.000 1.175 835 A CA 1.101 53.101 52.037 -0.062 0.000 0.628 835 A CB -0.340 18.619 19.000 -0.068 0.000 0.814 835 A HN 0.230 nan 8.150 nan 0.000 0.444 836 R N -1.160 119.320 120.500 -0.033 0.000 2.075 836 R HA -0.154 4.188 4.340 0.003 0.000 0.232 836 R C 2.471 178.750 176.300 -0.035 0.000 1.126 836 R CA 1.552 57.638 56.100 -0.024 0.000 0.963 836 R CB -0.270 30.024 30.300 -0.009 0.000 0.858 836 R HN 0.607 nan 8.270 nan 0.000 0.435 837 Q N 1.088 120.867 119.800 -0.035 0.000 2.084 837 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 837 Q C 1.894 177.818 176.000 -0.127 0.000 0.978 837 Q CA 1.339 57.109 55.803 -0.055 0.000 0.844 837 Q CB -0.270 28.464 28.738 -0.008 0.000 0.898 837 Q HN 0.215 nan 8.270 nan 0.000 0.426 838 L N 0.091 121.250 121.223 -0.105 0.000 2.046 838 L HA -0.008 4.334 4.340 0.003 0.000 0.208 838 L C 2.070 178.880 176.870 -0.100 0.000 1.077 838 L CA 2.225 56.991 54.840 -0.123 0.000 0.747 838 L CB -1.192 40.807 42.059 -0.100 0.000 0.896 838 L HN 0.256 nan 8.230 nan 0.000 0.432 839 A N -0.459 122.322 122.820 -0.065 0.000 1.902 839 A HA -0.201 4.121 4.320 0.003 0.000 0.217 839 A C 2.390 179.945 177.584 -0.049 0.000 1.181 839 A CA 1.640 53.659 52.037 -0.030 0.000 0.623 839 A CB -0.507 18.485 19.000 -0.014 0.000 0.818 839 A HN 0.498 nan 8.150 nan 0.000 0.443 840 R N -0.617 119.839 120.500 -0.075 0.000 2.081 840 R HA -0.049 4.293 4.340 0.003 0.000 0.235 840 R C 2.018 178.238 176.300 -0.133 0.000 1.131 840 R CA 1.533 57.584 56.100 -0.081 0.000 0.960 840 R CB -0.563 29.695 30.300 -0.070 0.000 0.856 840 R HN 0.570 nan 8.270 nan 0.000 0.436 841 I N 0.474 120.904 120.570 -0.234 0.000 2.226 841 I HA -0.266 3.906 4.170 0.003 0.000 0.245 841 I C 2.360 178.386 176.117 -0.153 0.000 1.100 841 I CA 1.150 62.263 61.300 -0.312 0.000 1.374 841 I CB -0.246 37.468 38.000 -0.476 0.000 1.057 841 I HN -0.043 nan 8.210 nan 0.000 0.413 842 V N -0.045 119.816 119.914 -0.089 0.000 2.295 842 V HA -0.361 3.761 4.120 0.003 0.000 0.246 842 V C 2.576 178.649 176.094 -0.035 0.000 1.049 842 V CA 2.020 64.303 62.300 -0.028 0.000 1.024 842 V CB -0.543 31.310 31.823 0.049 0.000 0.648 842 V HN 0.645 nan 8.190 nan 0.000 0.447 843 C N 0.791 120.070 119.300 -0.034 0.000 2.425 843 C HA -0.073 4.389 4.460 0.003 0.000 0.277 843 C C 2.919 177.890 174.990 -0.032 0.000 1.280 843 C CA 0.972 59.974 59.018 -0.027 0.000 1.744 843 C CB -1.541 26.188 27.740 -0.019 0.000 1.989 843 C HN 0.657 nan 8.230 nan 0.000 0.491 844 G N -0.620 108.155 108.800 -0.042 0.000 2.402 844 G HA2 -0.129 3.833 3.960 0.003 0.000 0.216 844 G HA3 -0.129 3.833 3.960 0.003 0.000 0.216 844 G C 1.764 176.650 174.900 -0.024 0.000 1.162 844 G CA 1.514 46.596 45.100 -0.029 0.000 0.777 844 G HN 0.538 nan 8.290 nan 0.000 0.539 845 T N 0.946 115.479 114.554 -0.036 0.000 2.821 845 T HA -0.083 4.269 4.350 0.003 0.000 0.267 845 T C 2.513 177.189 174.700 -0.040 0.000 1.046 845 T CA 1.048 63.131 62.100 -0.029 0.000 1.139 845 T CB -0.218 68.629 68.868 -0.034 0.000 0.871 845 T HN 0.047 nan 8.240 nan 0.000 0.454 846 V N 1.705 121.587 119.914 -0.053 0.000 2.287 846 V HA -0.213 3.909 4.120 0.003 0.000 0.248 846 V C 2.468 178.540 176.094 -0.036 0.000 1.053 846 V CA 1.889 64.146 62.300 -0.071 0.000 1.027 846 V CB -0.584 31.203 31.823 -0.060 0.000 0.646 846 V HN 0.479 nan 8.190 nan 0.000 0.447 847 M N -0.240 119.346 119.600 -0.023 0.000 2.108 847 M HA -0.196 4.286 4.480 0.003 0.000 0.261 847 M C 2.125 178.424 176.300 -0.002 0.000 1.066 847 M CA 2.240 57.532 55.300 -0.015 0.000 1.107 847 M CB -0.277 32.306 32.600 -0.029 0.000 1.356 847 M HN 0.365 nan 8.290 nan 0.000 0.406 848 A N -0.063 122.758 122.820 0.001 0.000 1.902 848 A HA -0.046 4.276 4.320 0.003 0.000 0.217 848 A C 2.259 179.867 177.584 0.041 0.000 1.181 848 A CA 1.775 53.821 52.037 0.016 0.000 0.623 848 A CB -1.615 17.395 19.000 0.016 0.000 0.818 848 A HN 0.627 nan 8.150 nan 0.000 0.443 849 G N -0.445 108.378 108.800 0.038 0.000 2.418 849 G HA2 -0.200 3.762 3.960 0.003 0.000 0.217 849 G HA3 -0.200 3.762 3.960 0.003 0.000 0.217 849 G C 1.397 176.460 174.900 0.271 0.000 1.158 849 G CA 0.982 46.156 45.100 0.123 0.000 0.771 849 G HN 0.490 nan 8.290 nan 0.000 0.545 850 E N 0.316 120.607 120.200 0.151 0.000 2.077 850 E HA -0.032 4.320 4.350 0.003 0.000 0.193 850 E C 2.607 179.249 176.600 0.071 0.000 0.989 850 E CA 0.266 56.749 56.400 0.137 0.000 0.800 850 E CB -0.397 29.349 29.700 0.076 0.000 0.746 850 E HN 0.398 nan 8.360 nan 0.000 0.452 851 L N 0.609 121.859 121.223 0.044 0.000 1.989 851 L HA -0.222 4.120 4.340 0.003 0.000 0.211 851 L C 2.705 179.587 176.870 0.020 0.000 1.071 851 L CA 1.384 56.236 54.840 0.020 0.000 0.749 851 L CB -0.350 41.715 42.059 0.011 0.000 0.890 851 L HN 0.133 nan 8.230 nan 0.000 0.431 852 S N -0.362 115.359 115.700 0.034 0.000 2.348 852 S HA -0.207 4.265 4.470 0.003 0.000 0.221 852 S C 1.845 176.440 174.600 -0.009 0.000 1.033 852 S CA 1.569 59.782 58.200 0.022 0.000 1.010 852 S CB -0.287 62.937 63.200 0.040 0.000 0.891 852 S HN 0.311 nan 8.310 nan 0.000 0.442 853 L N 1.719 122.924 121.223 -0.031 0.000 2.046 853 L HA 0.020 4.362 4.340 0.003 0.000 0.208 853 L C 2.210 179.025 176.870 -0.092 0.000 1.077 853 L CA 1.875 56.630 54.840 -0.141 0.000 0.747 853 L CB -0.696 41.104 42.059 -0.431 0.000 0.896 853 L HN 0.310 nan 8.230 nan 0.000 0.432 854 M N -0.645 118.926 119.600 -0.048 0.000 2.159 854 M HA -0.116 4.366 4.480 0.003 0.000 0.263 854 M C 2.418 178.705 176.300 -0.022 0.000 1.063 854 M CA 1.653 56.935 55.300 -0.029 0.000 1.110 854 M CB -1.707 30.890 32.600 -0.006 0.000 1.374 854 M HN 0.441 nan 8.290 nan 0.000 0.411 855 A N 0.449 123.259 122.820 -0.016 0.000 1.902 855 A HA -0.025 4.297 4.320 0.003 0.000 0.217 855 A C 2.451 180.025 177.584 -0.017 0.000 1.181 855 A CA 2.205 54.236 52.037 -0.011 0.000 0.623 855 A CB -0.926 18.071 19.000 -0.006 0.000 0.818 855 A HN 0.482 nan 8.150 nan 0.000 0.443 856 A N -0.489 122.314 122.820 -0.027 0.000 1.972 856 A HA 0.004 4.326 4.320 0.003 0.000 0.219 856 A C 2.135 179.700 177.584 -0.032 0.000 1.169 856 A CA 1.471 53.489 52.037 -0.030 0.000 0.635 856 A CB -0.514 18.461 19.000 -0.041 0.000 0.810 856 A HN 0.483 nan 8.150 nan 0.000 0.446 857 L N -1.166 120.034 121.223 -0.038 0.000 2.131 857 L HA -0.071 4.271 4.340 0.003 0.000 0.206 857 L C 3.041 179.898 176.870 -0.022 0.000 1.087 857 L CA 0.785 55.604 54.840 -0.034 0.000 0.767 857 L CB -0.511 41.523 42.059 -0.041 0.000 0.917 857 L HN 0.409 nan 8.230 nan 0.000 0.441 858 A N 0.390 123.200 122.820 -0.017 0.000 1.873 858 A HA -0.147 4.175 4.320 0.003 0.000 0.215 858 A C 2.538 180.117 177.584 -0.008 0.000 1.186 858 A CA 1.677 53.709 52.037 -0.009 0.000 0.616 858 A CB -0.732 18.265 19.000 -0.005 0.000 0.823 858 A HN 0.359 nan 8.150 nan 0.000 0.442 859 A N -1.388 121.427 122.820 -0.009 0.000 1.972 859 A HA 0.376 4.698 4.320 0.003 0.000 0.219 859 A C 1.755 179.333 177.584 -0.009 0.000 1.169 859 A CA 1.852 53.884 52.037 -0.008 0.000 0.635 859 A CB -1.205 17.790 19.000 -0.008 0.000 0.810 859 A HN 2.265 nan 8.150 nan 0.000 0.446 860 G N 0.000 108.793 108.800 -0.012 0.000 5.446 860 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 860 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925