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 3ccw_1_C DATA FIRST_RESID 444 DATA SEQUENCE PNEECLQILG NXXXGAKFLS DAEIIQLVNA KHIPAYKLET LIETHERGVS DATA SEQUENCE IRRQLLSKKL SEPSSLQYLP YRDYNYSLVM GACCENVIGY MPIPVGVAGP DATA SEQUENCE LCLDEKEFQV PMATTEGCLV ASTNRGCRAI GLGGGASSRV LADGMTRGPV DATA SEQUENCE VRLPRACDSA EVKAWLETSE GFAVIKEAFD STSRFARLQK LHTSIAGRNL DATA SEQUENCE YIRFQSRSGD AMGMNMISKG TEKALSKLHE YFPEMQILAV SGNYCTDKKP DATA SEQUENCE AAINWIEGRG KSVVCEAVIP AKVVREVLKT TTEAMIEVNI NKNLVGSAMA DATA SEQUENCE GSIGGYNAHA ANIVTAIYIA CGQDAAQNVG SSNCITLMEA SGPTNEDLYI DATA SEQUENCE SCTMPSIEIG TVGGGTNLLP QQACLQMLGV QGACKDNPGE NARQLARIVC DATA SEQUENCE GTVMAGELSL MAALAAG 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 444 P HA 0.000 nan 4.420 nan 0.000 0.216 444 P C 0.000 177.324 177.300 0.041 0.000 1.155 444 P CA 0.000 63.118 63.100 0.030 0.000 0.800 444 P CB 0.000 31.713 31.700 0.021 0.000 0.726 445 N N 0.698 119.441 118.700 0.071 0.000 2.013 445 N HA -0.160 4.581 4.740 0.001 0.000 0.195 445 N C 1.138 176.668 175.510 0.033 0.000 1.051 445 N CA 1.395 54.524 53.050 0.131 0.000 0.851 445 N CB 0.210 38.864 38.487 0.278 0.000 1.044 445 N HN 0.598 nan 8.380 nan 0.000 0.422 446 E N 0.643 120.842 120.200 -0.001 0.000 2.285 446 E HA -0.087 4.264 4.350 0.001 0.000 0.194 446 E C 1.639 178.190 176.600 -0.082 0.000 0.997 446 E CA 0.147 56.476 56.400 -0.117 0.000 0.845 446 E CB 0.167 29.825 29.700 -0.069 0.000 0.782 446 E HN 0.391 nan 8.360 nan 0.000 0.491 447 E N -0.100 120.080 120.200 -0.034 0.000 2.072 447 E HA -0.172 4.178 4.350 0.001 0.000 0.191 447 E C 1.869 178.454 176.600 -0.026 0.000 0.985 447 E CA 1.029 57.414 56.400 -0.024 0.000 0.801 447 E CB 0.068 29.767 29.700 -0.003 0.000 0.750 447 E HN 0.280 nan 8.360 nan 0.000 0.452 448 C N 0.603 119.891 119.300 -0.020 0.000 2.432 448 C HA -0.006 4.454 4.460 0.001 0.000 0.280 448 C C 2.559 177.526 174.990 -0.039 0.000 1.353 448 C CA 0.115 59.127 59.018 -0.011 0.000 1.766 448 C CB -0.884 26.861 27.740 0.009 0.000 1.924 448 C HN 0.477 nan 8.230 nan 0.000 0.509 449 L N 0.395 121.565 121.223 -0.088 0.000 2.093 449 L HA -0.173 4.167 4.340 0.001 0.000 0.208 449 L C 2.849 179.667 176.870 -0.087 0.000 1.085 449 L CA 1.322 56.092 54.840 -0.118 0.000 0.755 449 L CB -0.551 41.370 42.059 -0.231 0.000 0.904 449 L HN 0.402 nan 8.230 nan 0.000 0.435 450 Q N -0.251 119.503 119.800 -0.077 0.000 2.170 450 Q HA -0.151 4.189 4.340 0.001 0.000 0.203 450 Q C 2.191 178.155 176.000 -0.060 0.000 0.976 450 Q CA 1.338 57.103 55.803 -0.063 0.000 0.858 450 Q CB -0.017 28.689 28.738 -0.054 0.000 0.907 450 Q HN 0.605 nan 8.270 nan 0.000 0.433 451 I N 0.242 120.782 120.570 -0.049 0.000 2.546 451 I HA -0.211 3.959 4.170 0.001 0.000 0.255 451 I C 2.177 178.259 176.117 -0.059 0.000 1.163 451 I CA 0.532 61.801 61.300 -0.053 0.000 1.457 451 I CB -0.178 37.820 38.000 -0.004 0.000 1.092 451 I HN 0.117 nan 8.210 nan 0.000 0.434 452 L N 0.603 121.799 121.223 -0.044 0.000 2.131 452 L HA -0.121 4.220 4.340 0.001 0.000 0.210 452 L C 2.573 179.412 176.870 -0.052 0.000 1.092 452 L CA 1.430 56.246 54.840 -0.040 0.000 0.759 452 L CB -0.800 41.237 42.059 -0.036 0.000 0.903 452 L HN 0.319 nan 8.230 nan 0.000 0.435 453 G N -0.610 108.155 108.800 -0.059 0.000 2.471 453 G HA2 -0.138 3.823 3.960 0.001 0.000 0.219 453 G HA3 -0.138 3.823 3.960 0.001 0.000 0.219 453 G C 0.863 175.723 174.900 -0.066 0.000 1.125 453 G CA 0.124 45.190 45.100 -0.057 0.000 0.775 453 G HN 0.271 nan 8.290 nan 0.000 0.548 459 A N -0.386 122.462 122.820 0.047 0.000 2.067 459 A HA 0.094 4.415 4.320 0.001 0.000 0.219 459 A C 2.012 179.662 177.584 0.109 0.000 1.158 459 A CA 2.283 54.357 52.037 0.063 0.000 0.661 459 A CB -0.405 18.615 19.000 0.032 0.000 0.801 459 A HN 0.551 nan 8.150 nan 0.000 0.452 460 K N -1.464 119.034 120.400 0.163 0.000 2.209 460 K HA -0.079 4.241 4.320 0.001 0.000 0.204 460 K C 0.593 177.308 176.600 0.191 0.000 1.048 460 K CA 1.140 57.532 56.287 0.174 0.000 0.940 460 K CB -0.225 32.397 32.500 0.204 0.000 0.729 460 K HN 0.420 nan 8.250 nan 0.000 0.451 461 F N 0.602 120.548 119.950 -0.007 0.000 2.797 461 F HA 0.202 4.730 4.527 0.001 0.000 0.302 461 F C 0.245 176.041 175.800 -0.006 0.000 1.130 461 F CA 0.190 58.187 58.000 -0.006 0.000 1.387 461 F CB 0.136 39.131 39.000 -0.008 0.000 1.107 461 F HN -0.131 nan 8.300 nan 0.000 0.577 462 L N -0.767 120.536 121.223 0.133 0.000 2.330 462 L HA 0.415 4.756 4.340 0.001 0.000 0.271 462 L C 0.601 177.491 176.870 0.034 0.000 1.013 462 L CA -0.998 53.883 54.840 0.069 0.000 0.816 462 L CB 1.762 43.856 42.059 0.059 0.000 1.287 462 L HN -0.075 nan 8.230 nan 0.000 0.435 463 S N -0.693 115.019 115.700 0.020 0.000 2.632 463 S HA 0.135 4.606 4.470 0.001 0.000 0.267 463 S C 0.474 175.081 174.600 0.012 0.000 1.276 463 S CA -0.561 57.644 58.200 0.009 0.000 0.998 463 S CB 1.270 64.472 63.200 0.004 0.000 0.953 463 S HN 0.630 nan 8.310 nan 0.000 0.547 464 D N 1.577 121.982 120.400 0.008 0.000 2.133 464 D HA -0.105 4.536 4.640 0.001 0.000 0.192 464 D C 2.188 178.489 176.300 0.003 0.000 1.001 464 D CA 2.208 56.211 54.000 0.005 0.000 0.844 464 D CB -0.807 39.995 40.800 0.003 0.000 0.944 464 D HN 0.729 nan 8.370 nan 0.000 0.447 465 A N 0.490 123.312 122.820 0.003 0.000 1.933 465 A HA -0.195 4.126 4.320 0.001 0.000 0.218 465 A C 2.031 179.619 177.584 0.007 0.000 1.175 465 A CA 1.528 53.566 52.037 0.002 0.000 0.628 465 A CB -0.462 18.539 19.000 0.001 0.000 0.814 465 A HN 0.244 nan 8.150 nan 0.000 0.444 466 E N -0.387 119.820 120.200 0.012 0.000 2.107 466 E HA -0.075 4.275 4.350 0.001 0.000 0.191 466 E C 1.824 178.436 176.600 0.021 0.000 0.982 466 E CA 0.959 57.371 56.400 0.019 0.000 0.809 466 E CB -0.229 29.485 29.700 0.023 0.000 0.756 466 E HN 0.687 nan 8.360 nan 0.000 0.459 467 I N 0.929 121.509 120.570 0.015 0.000 2.226 467 I HA -0.260 3.911 4.170 0.001 0.000 0.245 467 I C 2.276 178.396 176.117 0.006 0.000 1.100 467 I CA 1.041 62.348 61.300 0.011 0.000 1.374 467 I CB -0.129 37.875 38.000 0.007 0.000 1.057 467 I HN 0.105 nan 8.210 nan 0.000 0.413 468 I N 0.231 120.801 120.570 0.001 0.000 2.315 468 I HA -0.296 3.874 4.170 0.001 0.000 0.248 468 I C 2.695 178.810 176.117 -0.003 0.000 1.117 468 I CA 1.234 62.531 61.300 -0.005 0.000 1.404 468 I CB -0.369 37.625 38.000 -0.010 0.000 1.071 468 I HN 0.354 nan 8.210 nan 0.000 0.419 469 Q N 0.789 120.592 119.800 0.005 0.000 2.167 469 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 469 Q C 2.231 178.241 176.000 0.016 0.000 0.970 469 Q CA 1.400 57.207 55.803 0.007 0.000 0.855 469 Q CB 0.080 28.827 28.738 0.014 0.000 0.911 469 Q HN 0.352 nan 8.270 nan 0.000 0.438 470 L N 0.047 121.292 121.223 0.036 0.000 2.141 470 L HA -0.121 4.220 4.340 0.001 0.000 0.209 470 L C 2.253 179.143 176.870 0.034 0.000 1.094 470 L CA 0.961 55.844 54.840 0.071 0.000 0.763 470 L CB -0.570 41.531 42.059 0.069 0.000 0.908 470 L HN 0.072 nan 8.230 nan 0.000 0.437 471 V N -0.767 119.149 119.914 0.004 0.000 2.346 471 V HA -0.203 3.918 4.120 0.001 0.000 0.244 471 V C 2.026 178.105 176.094 -0.024 0.000 1.037 471 V CA 1.641 63.933 62.300 -0.013 0.000 1.029 471 V CB -0.593 31.220 31.823 -0.017 0.000 0.663 471 V HN 0.503 nan 8.190 nan 0.000 0.454 472 N N 0.471 119.156 118.700 -0.024 0.000 2.084 472 N HA -0.032 4.709 4.740 0.001 0.000 0.190 472 N C 0.894 176.374 175.510 -0.050 0.000 1.030 472 N CA 0.895 53.926 53.050 -0.031 0.000 0.849 472 N CB -0.192 38.280 38.487 -0.025 0.000 1.012 472 N HN 0.466 nan 8.380 nan 0.000 0.423 473 A N 1.090 123.867 122.820 -0.072 0.000 2.401 473 A HA 0.144 4.465 4.320 0.001 0.000 0.259 473 A C 0.179 177.670 177.584 -0.155 0.000 1.103 473 A CA -0.189 51.765 52.037 -0.137 0.000 0.789 473 A CB 0.442 19.324 19.000 -0.196 0.000 1.035 473 A HN 0.082 nan 8.150 nan 0.000 0.491 474 K N 2.392 122.694 120.400 -0.164 0.000 3.226 474 K HA 0.076 4.397 4.320 0.001 0.000 0.268 474 K C 0.319 176.884 176.600 -0.059 0.000 1.217 474 K CA -0.081 56.152 56.287 -0.089 0.000 1.242 474 K CB -0.371 32.096 32.500 -0.055 0.000 1.389 474 K HN 0.725 nan 8.250 nan 0.000 0.406 475 H N 0.454 119.510 119.070 -0.023 0.000 2.363 475 H HA 0.090 4.647 4.556 0.001 0.000 0.301 475 H C 0.557 175.860 175.328 -0.041 0.000 1.074 475 H CA 0.739 56.771 56.048 -0.027 0.000 1.354 475 H CB 0.619 30.367 29.762 -0.024 0.000 1.397 475 H HN 0.242 nan 8.280 nan 0.000 0.516 476 I N 2.293 122.909 120.570 0.078 0.000 2.466 476 I HA 0.249 4.420 4.170 0.001 0.000 0.289 476 I C -2.551 173.523 176.117 -0.073 0.000 1.026 476 I CA -2.132 59.156 61.300 -0.020 0.000 1.078 476 I CB 2.443 40.425 38.000 -0.030 0.000 1.249 476 I HN -0.101 nan 8.210 nan 0.000 0.429 477 P HA 0.148 nan 4.420 nan 0.000 0.272 477 P C 0.169 177.334 177.300 -0.225 0.000 1.223 477 P CA -0.194 62.798 63.100 -0.181 0.000 0.784 477 P CB 0.927 32.462 31.700 -0.274 0.000 0.923 478 A N 2.380 125.144 122.820 -0.094 0.000 2.015 478 A HA -0.198 4.123 4.320 0.001 0.000 0.219 478 A C 1.923 179.493 177.584 -0.024 0.000 1.163 478 A CA 1.421 53.433 52.037 -0.042 0.000 0.646 478 A CB -1.655 17.355 19.000 0.017 0.000 0.806 478 A HN 0.726 nan 8.150 nan 0.000 0.448 479 Y N -0.797 119.507 120.300 0.007 0.000 2.509 479 Y HA 0.141 4.692 4.550 0.001 0.000 0.293 479 Y C 1.562 177.469 175.900 0.012 0.000 1.133 479 Y CA 1.132 59.238 58.100 0.009 0.000 1.283 479 Y CB -0.296 38.169 38.460 0.009 0.000 1.001 479 Y HN 0.121 nan 8.280 nan 0.000 0.555 480 K N 0.773 120.903 120.400 -0.450 0.000 2.525 480 K HA 0.120 4.440 4.320 0.001 0.000 0.192 480 K C 1.385 177.927 176.600 -0.097 0.000 1.029 480 K CA 0.364 56.483 56.287 -0.281 0.000 1.029 480 K CB -0.071 32.190 32.500 -0.398 0.000 0.814 480 K HN 0.456 nan 8.250 nan 0.000 0.503 481 L N 0.203 121.390 121.223 -0.060 0.000 2.313 481 L HA -0.098 4.243 4.340 0.001 0.000 0.214 481 L C 2.212 179.090 176.870 0.013 0.000 1.119 481 L CA 0.622 55.450 54.840 -0.021 0.000 0.809 481 L CB -0.186 41.863 42.059 -0.016 0.000 0.933 481 L HN 0.099 nan 8.230 nan 0.000 0.449 482 E N 0.599 120.822 120.200 0.039 0.000 2.085 482 E HA -0.216 4.135 4.350 0.001 0.000 0.194 482 E C 2.176 178.811 176.600 0.059 0.000 0.994 482 E CA 2.204 58.642 56.400 0.063 0.000 0.801 482 E CB -0.030 29.721 29.700 0.086 0.000 0.743 482 E HN 0.498 nan 8.360 nan 0.000 0.453 483 T N -2.161 112.422 114.554 0.048 0.000 2.976 483 T HA 0.005 4.356 4.350 0.001 0.000 0.257 483 T C 1.809 176.519 174.700 0.017 0.000 1.051 483 T CA 0.496 62.619 62.100 0.038 0.000 1.141 483 T CB -0.305 68.589 68.868 0.043 0.000 0.881 483 T HN 0.036 nan 8.240 nan 0.000 0.461 484 L N 1.171 122.398 121.223 0.005 0.000 1.994 484 L HA 0.315 4.656 4.340 0.001 0.000 0.208 484 L C 1.273 178.143 176.870 -0.000 0.000 1.071 484 L CA 1.086 55.924 54.840 -0.004 0.000 0.745 484 L CB -0.721 41.329 42.059 -0.016 0.000 0.892 484 L HN 0.365 nan 8.230 nan 0.000 0.431 485 I N -0.115 120.456 120.570 0.003 0.000 2.648 485 I HA -0.098 4.073 4.170 0.001 0.000 0.284 485 I C 1.487 177.597 176.117 -0.011 0.000 1.153 485 I CA 0.010 61.312 61.300 0.004 0.000 1.426 485 I CB 0.868 38.873 38.000 0.009 0.000 1.381 485 I HN 0.158 nan 8.210 nan 0.000 0.571 486 E N 3.106 123.295 120.200 -0.017 0.000 2.014 486 E HA -0.082 4.269 4.350 0.001 0.000 0.190 486 E C 0.851 177.383 176.600 -0.113 0.000 0.980 486 E CA 0.860 57.232 56.400 -0.047 0.000 0.807 486 E CB 0.085 29.773 29.700 -0.020 0.000 0.770 486 E HN 0.662 nan 8.360 nan 0.000 0.451 487 T N -1.220 113.288 114.554 -0.077 0.000 2.913 487 T HA 0.071 4.422 4.350 0.001 0.000 0.297 487 T C 0.593 175.257 174.700 -0.060 0.000 1.029 487 T CA 0.026 62.068 62.100 -0.097 0.000 1.104 487 T CB 0.523 69.388 68.868 -0.006 0.000 0.964 487 T HN 0.248 nan 8.240 nan 0.000 0.532 488 H N 1.405 120.519 119.070 0.074 0.000 2.395 488 H HA 0.067 4.624 4.556 0.001 0.000 0.299 488 H C 2.146 177.493 175.328 0.032 0.000 1.070 488 H CA 1.426 57.512 56.048 0.064 0.000 1.356 488 H CB 0.333 30.172 29.762 0.128 0.000 1.401 488 H HN 0.745 nan 8.280 nan 0.000 0.524 489 E N 0.958 121.299 120.200 0.235 0.000 2.204 489 E HA -0.149 4.201 4.350 0.001 0.000 0.194 489 E C 2.154 178.857 176.600 0.171 0.000 0.989 489 E CA 0.401 56.937 56.400 0.227 0.000 0.824 489 E CB 0.186 30.058 29.700 0.285 0.000 0.756 489 E HN 0.299 nan 8.360 nan 0.000 0.477 490 R N -0.615 119.954 120.500 0.116 0.000 2.200 490 R HA -0.013 4.328 4.340 0.001 0.000 0.208 490 R C 2.124 178.446 176.300 0.037 0.000 1.033 490 R CA 0.810 56.958 56.100 0.080 0.000 1.000 490 R CB -0.016 30.319 30.300 0.058 0.000 0.906 490 R HN 0.192 nan 8.270 nan 0.000 0.462 491 G N -0.064 108.756 108.800 0.033 0.000 2.394 491 G HA2 -0.162 3.798 3.960 0.001 0.000 0.215 491 G HA3 -0.162 3.798 3.960 0.001 0.000 0.215 491 G C 1.318 176.196 174.900 -0.037 0.000 1.165 491 G CA 0.415 45.521 45.100 0.010 0.000 0.784 491 G HN 0.150 nan 8.290 nan 0.000 0.535 492 V N 0.707 120.576 119.914 -0.076 0.000 2.427 492 V HA -0.153 3.968 4.120 0.001 0.000 0.248 492 V C 3.011 179.000 176.094 -0.174 0.000 1.051 492 V CA 2.144 64.351 62.300 -0.154 0.000 1.048 492 V CB -0.117 31.548 31.823 -0.263 0.000 0.666 492 V HN 0.462 nan 8.190 nan 0.000 0.456 493 S N -0.368 115.263 115.700 -0.115 0.000 2.368 493 S HA -0.129 4.342 4.470 0.001 0.000 0.224 493 S C 1.858 176.372 174.600 -0.143 0.000 1.029 493 S CA 1.381 59.466 58.200 -0.192 0.000 0.988 493 S CB -0.220 62.985 63.200 0.008 0.000 0.838 493 S HN 0.389 nan 8.310 nan 0.000 0.462 494 I N 1.612 122.137 120.570 -0.074 0.000 2.353 494 I HA 0.087 4.258 4.170 0.001 0.000 0.248 494 I C 2.429 178.507 176.117 -0.066 0.000 1.119 494 I CA 0.903 62.170 61.300 -0.056 0.000 1.417 494 I CB -0.651 37.333 38.000 -0.027 0.000 1.078 494 I HN 0.238 nan 8.210 nan 0.000 0.421 495 R N 0.395 120.850 120.500 -0.074 0.000 2.081 495 R HA -0.148 4.192 4.340 0.001 0.000 0.235 495 R C 2.433 178.678 176.300 -0.091 0.000 1.131 495 R CA 1.424 57.482 56.100 -0.069 0.000 0.960 495 R CB -0.077 30.184 30.300 -0.066 0.000 0.856 495 R HN 0.212 nan 8.270 nan 0.000 0.436 496 R N -0.170 120.245 120.500 -0.142 0.000 2.073 496 R HA -0.138 4.203 4.340 0.001 0.000 0.234 496 R C 2.477 178.703 176.300 -0.123 0.000 1.134 496 R CA 2.015 58.017 56.100 -0.163 0.000 0.952 496 R CB -0.190 29.938 30.300 -0.286 0.000 0.850 496 R HN 0.381 nan 8.270 nan 0.000 0.433 497 Q N 0.243 119.974 119.800 -0.115 0.000 2.119 497 Q HA -0.088 4.253 4.340 0.001 0.000 0.201 497 Q C 2.178 178.143 176.000 -0.058 0.000 0.972 497 Q CA 1.052 56.806 55.803 -0.082 0.000 0.847 497 Q CB 0.017 28.714 28.738 -0.068 0.000 0.903 497 Q HN 0.339 nan 8.270 nan 0.000 0.433 498 L N -0.027 121.165 121.223 -0.053 0.000 2.056 498 L HA -0.188 4.153 4.340 0.001 0.000 0.207 498 L C 2.267 179.115 176.870 -0.036 0.000 1.078 498 L CA 0.555 55.372 54.840 -0.038 0.000 0.749 498 L CB -0.286 41.754 42.059 -0.031 0.000 0.901 498 L HN 0.261 nan 8.230 nan 0.000 0.433 499 L N -0.995 120.201 121.223 -0.044 0.000 2.141 499 L HA -0.139 4.201 4.340 0.001 0.000 0.209 499 L C 2.535 179.381 176.870 -0.039 0.000 1.094 499 L CA 1.556 56.372 54.840 -0.039 0.000 0.763 499 L CB -0.320 41.711 42.059 -0.046 0.000 0.908 499 L HN 0.064 nan 8.230 nan 0.000 0.437 500 S N -0.537 115.134 115.700 -0.048 0.000 2.383 500 S HA -0.158 4.312 4.470 0.001 0.000 0.227 500 S C 1.837 176.417 174.600 -0.033 0.000 1.026 500 S CA 1.241 59.414 58.200 -0.045 0.000 0.981 500 S CB -0.196 62.970 63.200 -0.056 0.000 0.818 500 S HN 0.441 nan 8.310 nan 0.000 0.472 501 K N 0.793 121.175 120.400 -0.031 0.000 2.439 501 K HA 0.065 4.386 4.320 0.001 0.000 0.197 501 K C 1.621 178.209 176.600 -0.019 0.000 1.041 501 K CA 0.634 56.906 56.287 -0.024 0.000 0.970 501 K CB 0.075 32.561 32.500 -0.023 0.000 0.773 501 K HN 0.245 nan 8.250 nan 0.000 0.479 502 K N 0.262 120.650 120.400 -0.020 0.000 2.356 502 K HA 0.123 4.444 4.320 0.001 0.000 0.195 502 K C 0.364 176.956 176.600 -0.014 0.000 1.037 502 K CA 0.138 56.416 56.287 -0.015 0.000 1.014 502 K CB 0.292 32.784 32.500 -0.014 0.000 0.815 502 K HN 0.035 nan 8.250 nan 0.000 0.507 503 L N 1.104 122.318 121.223 -0.016 0.000 2.418 503 L HA 0.073 4.414 4.340 0.001 0.000 0.265 503 L C 1.823 178.686 176.870 -0.011 0.000 1.143 503 L CA -0.321 54.511 54.840 -0.013 0.000 0.809 503 L CB 1.325 43.374 42.059 -0.016 0.000 1.124 503 L HN 0.106 nan 8.230 nan 0.000 0.456 504 S N -0.052 115.643 115.700 -0.008 0.000 2.402 504 S HA -0.077 4.394 4.470 0.001 0.000 0.229 504 S C 0.768 175.364 174.600 -0.006 0.000 1.021 504 S CA 0.745 58.941 58.200 -0.006 0.000 0.974 504 S CB 0.005 63.202 63.200 -0.004 0.000 0.800 504 S HN 0.604 nan 8.310 nan 0.000 0.484 505 E N 2.012 122.208 120.200 -0.006 0.000 2.101 505 E HA 0.405 4.756 4.350 0.001 0.000 0.260 505 E C -2.167 174.426 176.600 -0.012 0.000 0.897 505 E CA -2.842 53.555 56.400 -0.006 0.000 0.744 505 E CB 1.575 31.275 29.700 -0.000 0.000 1.140 505 E HN 0.151 nan 8.360 nan 0.000 0.419 506 P HA -0.141 nan 4.420 nan 0.000 0.218 506 P C 0.902 178.183 177.300 -0.031 0.000 1.146 506 P CA 1.084 64.169 63.100 -0.024 0.000 0.813 506 P CB 0.330 32.017 31.700 -0.022 0.000 0.778 507 S N -2.741 112.943 115.700 -0.028 0.000 2.634 507 S HA 0.145 4.616 4.470 0.001 0.000 0.221 507 S C 1.639 176.219 174.600 -0.033 0.000 0.952 507 S CA -0.071 58.105 58.200 -0.039 0.000 0.930 507 S CB -0.892 62.287 63.200 -0.034 0.000 0.780 507 S HN -0.062 nan 8.310 nan 0.000 0.498 508 S N 2.251 117.938 115.700 -0.022 0.000 2.370 508 S HA 0.063 4.534 4.470 0.001 0.000 0.226 508 S C 1.399 175.994 174.600 -0.009 0.000 1.033 508 S CA 1.191 59.387 58.200 -0.006 0.000 1.011 508 S CB -0.437 62.759 63.200 -0.007 0.000 0.852 508 S HN 0.612 nan 8.310 nan 0.000 0.457 509 L N 1.512 122.712 121.223 -0.038 0.000 2.612 509 L HA 0.119 4.459 4.340 0.001 0.000 0.230 509 L C 2.288 179.116 176.870 -0.069 0.000 1.140 509 L CA 0.093 54.904 54.840 -0.049 0.000 0.896 509 L CB -0.482 41.530 42.059 -0.078 0.000 1.065 509 L HN 0.366 nan 8.230 nan 0.000 0.447 510 Q N 0.827 120.559 119.800 -0.113 0.000 2.077 510 Q HA -0.238 4.103 4.340 0.001 0.000 0.206 510 Q C 1.266 177.084 176.000 -0.302 0.000 0.989 510 Q CA 2.123 57.770 55.803 -0.260 0.000 0.853 510 Q CB -0.081 28.399 28.738 -0.430 0.000 0.907 510 Q HN 0.583 nan 8.270 nan 0.000 0.418 511 Y N -0.479 119.818 120.300 -0.005 0.000 2.468 511 Y HA 0.183 4.734 4.550 0.001 0.000 0.268 511 Y C -0.206 175.672 175.900 -0.036 0.000 1.177 511 Y CA -0.832 57.261 58.100 -0.012 0.000 1.265 511 Y CB 0.751 39.203 38.460 -0.012 0.000 1.103 511 Y HN 0.140 nan 8.280 nan 0.000 0.522 512 L N 4.474 125.731 121.223 0.055 0.000 2.283 512 L HA 0.397 4.737 4.340 0.001 0.000 0.287 512 L C -2.451 174.388 176.870 -0.053 0.000 1.073 512 L CA -2.282 52.544 54.840 -0.024 0.000 0.822 512 L CB 0.181 42.220 42.059 -0.033 0.000 1.186 512 L HN -0.165 nan 8.230 nan 0.000 0.436 513 P HA 0.160 nan 4.420 nan 0.000 0.274 513 P C -1.005 176.117 177.300 -0.296 0.000 1.231 513 P CA 0.146 63.084 63.100 -0.271 0.000 0.790 513 P CB 0.747 32.152 31.700 -0.492 0.000 0.951 514 Y N -1.089 119.144 120.300 -0.112 0.000 2.472 514 Y HA 0.396 4.947 4.550 0.001 0.000 0.283 514 Y C 0.625 176.809 175.900 0.473 0.000 1.038 514 Y CA -0.678 57.555 58.100 0.221 0.000 1.126 514 Y CB 0.013 38.568 38.460 0.158 0.000 1.374 514 Y HN 0.005 nan 8.280 nan 0.000 0.576 515 R N 2.657 122.932 120.500 -0.375 0.000 2.582 515 R HA 0.120 4.461 4.340 0.001 0.000 0.271 515 R C -0.573 175.772 176.300 0.075 0.000 1.078 515 R CA 0.272 56.213 56.100 -0.266 0.000 1.127 515 R CB 0.044 30.093 30.300 -0.418 0.000 1.038 515 R HN 0.271 nan 8.270 nan 0.000 0.500 516 D N 0.502 120.941 120.400 0.066 0.000 2.697 516 D HA -0.254 4.387 4.640 0.001 0.000 0.238 516 D C -1.069 175.255 176.300 0.041 0.000 1.152 516 D CA 1.294 55.322 54.000 0.047 0.000 0.666 516 D CB -1.086 39.729 40.800 0.025 0.000 1.037 516 D HN 0.434 nan 8.370 nan 0.000 0.423 517 Y N 0.217 120.419 120.300 -0.163 0.000 2.545 517 Y HA 0.395 4.946 4.550 0.001 0.000 0.348 517 Y C -0.312 175.305 175.900 -0.472 0.000 1.002 517 Y CA -1.385 56.462 58.100 -0.422 0.000 1.039 517 Y CB 1.302 39.357 38.460 -0.675 0.000 1.271 517 Y HN -0.179 nan 8.280 nan 0.000 0.467 518 N N 4.077 121.982 118.700 -1.325 0.000 2.895 518 N HA 0.044 4.785 4.740 0.001 0.000 0.277 518 N C -0.209 174.903 175.510 -0.664 0.000 1.185 518 N CA 0.403 52.981 53.050 -0.788 0.000 1.106 518 N CB -0.490 37.624 38.487 -0.621 0.000 1.422 518 N HN 0.750 nan 8.380 nan 0.000 0.521 519 Y N 0.027 120.255 120.300 -0.121 0.000 2.509 519 Y HA -0.181 4.370 4.550 0.001 0.000 0.293 519 Y C 2.497 178.290 175.900 -0.178 0.000 1.133 519 Y CA 0.754 58.843 58.100 -0.018 0.000 1.283 519 Y CB 0.093 38.600 38.460 0.077 0.000 1.001 519 Y HN 0.489 nan 8.280 nan 0.000 0.555 520 S N 0.417 116.106 115.700 -0.018 0.000 2.370 520 S HA -0.229 4.242 4.470 0.001 0.000 0.226 520 S C 1.791 176.355 174.600 -0.060 0.000 1.033 520 S CA 1.450 59.625 58.200 -0.042 0.000 1.011 520 S CB -0.910 62.338 63.200 0.079 0.000 0.852 520 S HN 0.529 nan 8.310 nan 0.000 0.457 521 L N 0.827 122.010 121.223 -0.066 0.000 2.156 521 L HA 0.058 4.399 4.340 0.001 0.000 0.208 521 L C 2.618 179.478 176.870 -0.017 0.000 1.095 521 L CA 0.544 55.356 54.840 -0.047 0.000 0.770 521 L CB -0.469 41.546 42.059 -0.073 0.000 0.914 521 L HN 0.241 nan 8.230 nan 0.000 0.439 522 V N -0.891 119.030 119.914 0.010 0.000 2.548 522 V HA -0.125 3.996 4.120 0.001 0.000 0.249 522 V C 1.157 177.280 176.094 0.048 0.000 1.055 522 V CA 0.756 63.106 62.300 0.082 0.000 1.065 522 V CB -0.298 31.665 31.823 0.233 0.000 0.681 522 V HN 0.261 nan 8.190 nan 0.000 0.462 523 M N 0.677 120.262 119.600 -0.024 0.000 2.194 523 M HA 0.475 4.956 4.480 0.001 0.000 0.347 523 M C 1.059 177.347 176.300 -0.019 0.000 1.439 523 M CA 0.910 56.173 55.300 -0.062 0.000 1.131 523 M CB 0.173 32.616 32.600 -0.261 0.000 1.733 523 M HN 0.288 nan 8.290 nan 0.000 0.467 524 G N 2.631 111.437 108.800 0.010 0.000 2.159 524 G HA2 -0.192 3.768 3.960 0.001 0.000 0.256 524 G HA3 -0.192 3.768 3.960 0.001 0.000 0.256 524 G C 0.437 175.349 174.900 0.020 0.000 0.977 524 G CA 0.487 45.599 45.100 0.020 0.000 0.652 524 G HN 1.039 nan 8.290 nan 0.000 0.531 525 A N -2.468 120.364 122.820 0.021 0.000 1.817 525 A HA 0.534 4.855 4.320 0.001 0.000 0.204 525 A C 1.808 179.408 177.584 0.027 0.000 1.741 525 A CA 1.725 53.775 52.037 0.021 0.000 1.196 525 A CB -0.156 18.853 19.000 0.015 0.000 1.211 525 A HN 0.881 nan 8.150 nan 0.000 0.450 526 C N -1.459 117.864 119.300 0.038 0.000 3.123 526 C HA 0.569 5.030 4.460 0.001 0.000 0.399 526 C C 0.532 175.557 174.990 0.058 0.000 1.320 526 C CA -0.001 59.045 59.018 0.048 0.000 1.949 526 C CB -0.308 27.467 27.740 0.059 0.000 2.692 526 C HN 0.659 nan 8.230 nan 0.000 0.623 527 C N 1.111 120.450 119.300 0.065 0.000 3.241 527 C HA 0.609 5.069 4.460 0.001 0.000 0.348 527 C C -1.947 173.079 174.990 0.059 0.000 1.180 527 C CA -0.284 58.775 59.018 0.069 0.000 1.273 527 C CB 1.056 28.854 27.740 0.098 0.000 1.620 527 C HN 0.532 nan 8.230 nan 0.000 0.510 528 E N 2.019 122.247 120.200 0.047 0.000 2.336 528 E HA 0.549 4.900 4.350 0.001 0.000 0.267 528 E C -0.350 176.267 176.600 0.030 0.000 0.906 528 E CA -0.499 55.922 56.400 0.036 0.000 0.781 528 E CB 0.683 30.401 29.700 0.030 0.000 1.261 528 E HN 0.586 nan 8.360 nan 0.000 0.436 529 N N -0.414 118.298 118.700 0.021 0.000 2.725 529 N HA -0.143 4.598 4.740 0.001 0.000 0.251 529 N C -0.971 174.541 175.510 0.002 0.000 1.031 529 N CA 0.417 53.473 53.050 0.010 0.000 0.720 529 N CB -1.395 37.099 38.487 0.012 0.000 0.930 529 N HN 0.213 nan 8.380 nan 0.000 0.543 530 V N 1.535 121.446 119.914 -0.004 0.000 2.479 530 V HA 0.062 4.183 4.120 0.001 0.000 0.281 530 V C 1.956 178.021 176.094 -0.048 0.000 1.031 530 V CA 0.092 62.393 62.300 0.002 0.000 1.038 530 V CB 0.685 32.520 31.823 0.019 0.000 0.981 530 V HN 0.377 nan 8.190 nan 0.000 0.478 531 I N 1.940 122.499 120.570 -0.019 0.000 4.018 531 I HA 0.730 4.901 4.170 0.001 0.000 0.337 531 I C 0.831 176.940 176.117 -0.012 0.000 1.327 531 I CA 0.510 61.775 61.300 -0.058 0.000 1.100 531 I CB 0.340 38.305 38.000 -0.058 0.000 1.025 531 I HN 0.690 nan 8.210 nan 0.000 0.396 532 G N 1.188 110.051 108.800 0.105 0.000 2.441 532 G HA2 0.261 4.222 3.960 0.001 0.000 0.222 532 G HA3 0.261 4.222 3.960 0.001 0.000 0.222 532 G C -1.878 173.160 174.900 0.230 0.000 1.254 532 G CA -0.166 45.062 45.100 0.213 0.000 0.959 532 G HN 0.413 nan 8.290 nan 0.000 0.474 533 Y N -2.314 117.998 120.300 0.021 0.000 2.609 533 Y HA 0.860 5.411 4.550 0.001 0.000 0.336 533 Y C -0.875 174.982 175.900 -0.071 0.000 1.129 533 Y CA -1.832 56.193 58.100 -0.124 0.000 1.040 533 Y CB 1.917 40.104 38.460 -0.455 0.000 1.310 533 Y HN 0.775 nan 8.280 nan 0.000 0.460 534 M N 4.096 123.774 119.600 0.129 0.000 2.043 534 M HA 0.596 5.076 4.480 0.001 0.000 0.322 534 M C -3.015 173.366 176.300 0.135 0.000 0.962 534 M CA -2.971 52.370 55.300 0.069 0.000 0.927 534 M CB 0.848 33.475 32.600 0.044 0.000 1.466 534 M HN 0.498 nan 8.290 nan 0.000 0.412 535 P HA 0.291 nan 4.420 nan 0.000 0.276 535 P C -1.168 176.175 177.300 0.073 0.000 1.253 535 P CA -0.133 63.047 63.100 0.133 0.000 0.766 535 P CB 0.225 32.007 31.700 0.137 0.000 0.845 536 I N 5.280 125.887 120.570 0.062 0.000 2.355 536 I HA 0.274 4.445 4.170 0.001 0.000 0.288 536 I C -2.092 174.049 176.117 0.040 0.000 0.999 536 I CA -3.117 58.210 61.300 0.045 0.000 1.163 536 I CB 0.775 38.800 38.000 0.042 0.000 1.316 536 I HN 0.147 nan 8.210 nan 0.000 0.454 537 P HA 0.037 nan 4.420 nan 0.000 0.263 537 P C -0.445 176.872 177.300 0.029 0.000 1.175 537 P CA 0.102 63.220 63.100 0.030 0.000 0.761 537 P CB 0.577 32.291 31.700 0.023 0.000 0.794 538 V N 3.480 123.410 119.914 0.028 0.000 2.384 538 V HA 0.632 4.753 4.120 0.001 0.000 0.287 538 V C 0.811 176.920 176.094 0.025 0.000 1.020 538 V CA -0.200 62.117 62.300 0.027 0.000 0.850 538 V CB 1.455 33.294 31.823 0.027 0.000 0.987 538 V HN 0.768 nan 8.190 nan 0.000 0.436 539 G N 2.576 111.392 108.800 0.026 0.000 2.597 539 G HA2 0.666 4.627 3.960 0.001 0.000 0.317 539 G HA3 0.666 4.627 3.960 0.001 0.000 0.317 539 G C -1.332 173.585 174.900 0.027 0.000 1.230 539 G CA -0.702 44.413 45.100 0.024 0.000 0.996 539 G HN 0.667 nan 8.290 nan 0.000 0.490 540 V N -0.225 119.705 119.914 0.027 0.000 2.588 540 V HA 0.786 4.907 4.120 0.001 0.000 0.304 540 V C -0.280 175.833 176.094 0.032 0.000 1.042 540 V CA -0.486 61.832 62.300 0.031 0.000 0.877 540 V CB 1.273 33.115 31.823 0.031 0.000 0.996 540 V HN 1.296 nan 8.190 nan 0.000 0.425 541 A N 4.705 127.547 122.820 0.037 0.000 2.318 541 A HA 1.043 5.364 4.320 0.001 0.000 0.324 541 A C 0.192 177.805 177.584 0.047 0.000 1.170 541 A CA 0.207 52.267 52.037 0.038 0.000 0.810 541 A CB 1.271 20.292 19.000 0.036 0.000 1.198 541 A HN 2.176 nan 8.150 nan 0.000 0.484 542 G N 1.644 110.470 108.800 0.043 0.000 2.320 542 G HA2 0.495 4.455 3.960 0.001 0.000 0.297 542 G HA3 0.495 4.455 3.960 0.001 0.000 0.297 542 G C -3.496 171.424 174.900 0.033 0.000 1.344 542 G CA -0.555 44.575 45.100 0.049 0.000 0.851 542 G HN 0.650 nan 8.290 nan 0.000 0.567 543 P HA 0.474 nan 4.420 nan 0.000 0.279 543 P C -0.762 176.568 177.300 0.050 0.000 1.239 543 P CA -0.404 62.717 63.100 0.034 0.000 0.789 543 P CB 1.828 33.531 31.700 0.005 0.000 0.933 544 L N 4.468 125.747 121.223 0.092 0.000 2.262 544 L HA 0.309 4.650 4.340 0.001 0.000 0.288 544 L C -0.709 176.233 176.870 0.120 0.000 1.035 544 L CA -0.459 54.450 54.840 0.115 0.000 0.820 544 L CB 0.008 42.164 42.059 0.162 0.000 1.204 544 L HN 0.352 nan 8.230 nan 0.000 0.424 545 C N 6.279 125.620 119.300 0.068 0.000 2.289 545 C HA 0.581 5.041 4.460 0.001 0.000 0.340 545 C C -0.067 174.965 174.990 0.070 0.000 1.152 545 C CA -0.660 58.382 59.018 0.040 0.000 1.650 545 C CB -0.953 26.795 27.740 0.014 0.000 2.203 545 C HN 0.700 nan 8.230 nan 0.000 0.511 546 L N 4.290 125.579 121.223 0.110 0.000 2.439 546 L HA 0.449 4.790 4.340 0.001 0.000 0.270 546 L C -0.354 176.601 176.870 0.140 0.000 0.972 546 L CA 0.477 55.408 54.840 0.153 0.000 0.836 546 L CB 0.967 43.184 42.059 0.264 0.000 1.255 546 L HN 0.688 nan 8.230 nan 0.000 0.404 547 D N 4.316 124.769 120.400 0.088 0.000 2.686 547 D HA -0.253 4.388 4.640 0.001 0.000 0.235 547 D C 0.396 176.719 176.300 0.038 0.000 1.160 547 D CA 1.304 55.344 54.000 0.067 0.000 0.645 547 D CB -0.470 40.383 40.800 0.088 0.000 1.039 547 D HN 0.972 nan 8.370 nan 0.000 0.423 548 E N -2.435 117.773 120.200 0.013 0.000 3.673 548 E HA -0.277 4.074 4.350 0.001 0.000 0.309 548 E C 0.185 176.746 176.600 -0.065 0.000 0.819 548 E CA 1.353 57.742 56.400 -0.018 0.000 1.111 548 E CB -0.526 29.168 29.700 -0.011 0.000 1.561 548 E HN 0.537 nan 8.360 nan 0.000 0.450 549 K N 0.370 120.706 120.400 -0.106 0.000 2.258 549 K HA 0.519 4.840 4.320 0.001 0.000 0.236 549 K C -0.197 176.191 176.600 -0.352 0.000 1.008 549 K CA -0.695 55.418 56.287 -0.290 0.000 0.869 549 K CB 1.407 33.611 32.500 -0.492 0.000 1.171 549 K HN -0.041 nan 8.250 nan 0.000 0.447 550 E N 1.001 120.912 120.200 -0.481 0.000 2.199 550 E HA 0.367 4.718 4.350 0.001 0.000 0.269 550 E C -1.263 174.991 176.600 -0.577 0.000 0.899 550 E CA -0.544 55.644 56.400 -0.354 0.000 0.772 550 E CB 1.423 31.016 29.700 -0.179 0.000 1.155 550 E HN 0.274 nan 8.360 nan 0.000 0.408 551 F N 1.246 121.197 119.950 0.001 0.000 2.540 551 F HA 0.237 4.765 4.527 0.002 0.000 0.317 551 F C 0.191 175.993 175.800 0.003 0.000 1.104 551 F CA -1.041 56.960 58.000 0.002 0.000 0.913 551 F CB 1.863 40.864 39.000 0.002 0.000 1.170 551 F HN 0.089 nan 8.300 nan 0.000 0.450 552 Q N 3.408 123.326 119.800 0.196 0.000 2.431 552 Q HA 0.341 4.682 4.340 0.001 0.000 0.249 552 Q C -0.783 175.283 176.000 0.111 0.000 1.025 552 Q CA -0.464 55.408 55.803 0.115 0.000 0.835 552 Q CB 1.816 30.596 28.738 0.071 0.000 1.207 552 Q HN 0.374 nan 8.270 nan 0.000 0.490 553 V N 5.771 125.740 119.914 0.091 0.000 2.385 553 V HA 0.267 4.387 4.120 0.001 0.000 0.269 553 V C -1.930 174.189 176.094 0.042 0.000 1.043 553 V CA -1.548 60.787 62.300 0.058 0.000 0.906 553 V CB 0.965 32.812 31.823 0.041 0.000 0.995 553 V HN 0.510 nan 8.190 nan 0.000 0.467 554 P HA 0.417 nan 4.420 nan 0.000 0.280 554 P C -0.931 176.388 177.300 0.032 0.000 1.244 554 P CA -0.419 62.700 63.100 0.032 0.000 0.784 554 P CB 1.019 32.736 31.700 0.028 0.000 0.913 555 M N 2.312 121.931 119.600 0.033 0.000 2.165 555 M HA 0.462 4.943 4.480 0.001 0.000 0.283 555 M C -0.593 175.728 176.300 0.035 0.000 0.978 555 M CA -0.614 54.706 55.300 0.035 0.000 0.948 555 M CB 2.501 35.120 32.600 0.032 0.000 1.599 555 M HN 0.281 nan 8.290 nan 0.000 0.450 556 A N 2.608 125.451 122.820 0.039 0.000 2.294 556 A HA 0.747 5.068 4.320 0.001 0.000 0.316 556 A C -0.235 177.370 177.584 0.036 0.000 1.359 556 A CA -0.283 51.776 52.037 0.038 0.000 0.956 556 A CB 0.550 19.575 19.000 0.042 0.000 1.155 556 A HN 0.735 nan 8.150 nan 0.000 0.544 557 T N 0.178 114.751 114.554 0.030 0.000 2.821 557 T HA 0.560 4.910 4.350 0.001 0.000 0.306 557 T C 0.521 175.234 174.700 0.022 0.000 1.313 557 T CA 0.380 62.496 62.100 0.026 0.000 1.012 557 T CB 1.463 70.348 68.868 0.028 0.000 1.298 557 T HN 0.925 nan 8.240 nan 0.000 0.502 558 T N -0.765 113.800 114.554 0.017 0.000 3.145 558 T HA 0.362 4.713 4.350 0.001 0.000 0.281 558 T C 0.253 174.957 174.700 0.007 0.000 1.003 558 T CA -0.310 61.797 62.100 0.012 0.000 0.901 558 T CB -0.050 68.824 68.868 0.010 0.000 1.112 558 T HN 0.600 nan 8.240 nan 0.000 0.535 559 E N 1.632 121.838 120.200 0.010 0.000 2.152 559 E HA 0.498 4.849 4.350 0.001 0.000 0.285 559 E C 0.622 177.224 176.600 0.003 0.000 1.043 559 E CA -0.735 55.668 56.400 0.005 0.000 0.839 559 E CB 0.340 30.044 29.700 0.008 0.000 1.069 559 E HN 0.448 nan 8.360 nan 0.000 0.399 560 G N 2.921 111.719 108.800 -0.003 0.000 2.353 560 G HA2 0.040 4.001 3.960 0.001 0.000 0.239 560 G HA3 0.040 4.001 3.960 0.001 0.000 0.239 560 G C 0.487 175.384 174.900 -0.006 0.000 1.295 560 G CA -0.001 45.097 45.100 -0.004 0.000 0.884 560 G HN 0.951 nan 8.290 nan 0.000 0.537 561 C N 1.187 120.487 119.300 -0.001 0.000 4.741 561 C HA -0.172 4.289 4.460 0.001 0.000 0.252 561 C C 2.199 177.193 174.990 0.006 0.000 1.314 561 C CA 0.442 59.459 59.018 -0.001 0.000 1.567 561 C CB -2.223 25.510 27.740 -0.012 0.000 1.662 561 C HN 0.852 nan 8.230 nan 0.000 0.684 562 L N 1.153 122.386 121.223 0.016 0.000 2.072 562 L HA 0.027 4.368 4.340 0.001 0.000 0.205 562 L C 2.235 179.135 176.870 0.051 0.000 1.079 562 L CA 2.468 57.333 54.840 0.042 0.000 0.752 562 L CB -0.507 41.583 42.059 0.052 0.000 0.906 562 L HN 0.302 nan 8.230 nan 0.000 0.436 563 V N 0.171 120.106 119.914 0.036 0.000 2.307 563 V HA -0.232 3.889 4.120 0.001 0.000 0.245 563 V C 2.815 178.927 176.094 0.031 0.000 1.045 563 V CA 1.532 63.852 62.300 0.034 0.000 1.024 563 V CB -1.389 30.451 31.823 0.028 0.000 0.651 563 V HN 0.580 nan 8.190 nan 0.000 0.449 564 A N -0.589 122.245 122.820 0.024 0.000 1.902 564 A HA -0.247 4.074 4.320 0.001 0.000 0.217 564 A C 2.569 180.166 177.584 0.023 0.000 1.181 564 A CA 2.335 54.384 52.037 0.020 0.000 0.623 564 A CB -0.813 18.194 19.000 0.012 0.000 0.818 564 A HN 0.479 nan 8.150 nan 0.000 0.443 565 S N -1.175 114.541 115.700 0.026 0.000 2.368 565 S HA -0.128 4.343 4.470 0.001 0.000 0.224 565 S C 2.050 176.682 174.600 0.053 0.000 1.029 565 S CA 2.113 60.333 58.200 0.033 0.000 0.988 565 S CB -0.561 62.654 63.200 0.025 0.000 0.838 565 S HN 0.608 nan 8.310 nan 0.000 0.462 566 T N 1.701 116.293 114.554 0.064 0.000 2.821 566 T HA -0.047 4.304 4.350 0.001 0.000 0.267 566 T C 1.713 176.436 174.700 0.040 0.000 1.046 566 T CA 1.484 63.619 62.100 0.059 0.000 1.139 566 T CB -0.613 68.288 68.868 0.054 0.000 0.871 566 T HN 0.538 nan 8.240 nan 0.000 0.454 567 N N 0.954 119.675 118.700 0.035 0.000 2.166 567 N HA -0.081 4.660 4.740 0.001 0.000 0.186 567 N C 1.935 177.460 175.510 0.026 0.000 1.019 567 N CA 1.026 54.094 53.050 0.030 0.000 0.856 567 N CB -0.092 38.410 38.487 0.026 0.000 0.993 567 N HN 0.266 nan 8.380 nan 0.000 0.426 568 R N -0.505 120.010 120.500 0.025 0.000 2.092 568 R HA -0.036 4.305 4.340 0.001 0.000 0.231 568 R C 2.089 178.402 176.300 0.022 0.000 1.119 568 R CA 1.416 57.529 56.100 0.021 0.000 0.970 568 R CB -0.593 29.718 30.300 0.019 0.000 0.864 568 R HN 0.323 nan 8.270 nan 0.000 0.440 569 G N 0.397 109.214 108.800 0.028 0.000 2.446 569 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 569 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 569 G C 1.532 176.443 174.900 0.019 0.000 1.168 569 G CA 1.006 46.121 45.100 0.024 0.000 0.771 569 G HN 0.431 nan 8.290 nan 0.000 0.551 570 C N -0.083 119.231 119.300 0.023 0.000 2.413 570 C HA 0.034 4.495 4.460 0.001 0.000 0.277 570 C C 2.850 177.853 174.990 0.022 0.000 1.265 570 C CA 1.009 60.042 59.018 0.026 0.000 1.752 570 C CB -0.710 27.050 27.740 0.033 0.000 1.998 570 C HN 0.524 nan 8.230 nan 0.000 0.489 571 R N 1.668 122.179 120.500 0.019 0.000 2.073 571 R HA 0.023 4.364 4.340 0.001 0.000 0.229 571 R C 2.121 178.429 176.300 0.013 0.000 1.120 571 R CA 1.911 58.020 56.100 0.015 0.000 0.967 571 R CB -0.695 29.613 30.300 0.014 0.000 0.862 571 R HN 0.399 nan 8.270 nan 0.000 0.436 572 A N 0.359 123.187 122.820 0.012 0.000 1.933 572 A HA -0.063 4.258 4.320 0.001 0.000 0.218 572 A C 2.244 179.833 177.584 0.008 0.000 1.175 572 A CA 1.488 53.531 52.037 0.010 0.000 0.628 572 A CB -0.536 18.470 19.000 0.010 0.000 0.814 572 A HN 0.374 nan 8.150 nan 0.000 0.444 573 I N -0.469 120.106 120.570 0.009 0.000 2.252 573 I HA -0.167 4.003 4.170 0.001 0.000 0.245 573 I C 2.677 178.801 176.117 0.011 0.000 1.102 573 I CA 1.062 62.367 61.300 0.007 0.000 1.385 573 I CB -0.498 37.507 38.000 0.009 0.000 1.064 573 I HN 0.396 nan 8.210 nan 0.000 0.414 574 G N 0.883 109.691 108.800 0.013 0.000 2.418 574 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 574 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 574 G C 1.624 176.529 174.900 0.009 0.000 1.158 574 G CA 0.426 45.533 45.100 0.011 0.000 0.771 574 G HN 0.292 nan 8.290 nan 0.000 0.545 575 L N 0.836 122.064 121.223 0.009 0.000 2.552 575 L HA 0.185 4.526 4.340 0.001 0.000 0.227 575 L C 2.570 179.446 176.870 0.010 0.000 1.146 575 L CA 0.417 55.262 54.840 0.009 0.000 0.858 575 L CB 0.174 42.238 42.059 0.009 0.000 0.969 575 L HN 0.295 nan 8.230 nan 0.000 0.451 576 G N -1.425 107.382 108.800 0.011 0.000 3.088 576 G HA2 0.331 4.292 3.960 0.001 0.000 0.217 576 G HA3 0.331 4.292 3.960 0.001 0.000 0.217 576 G C 1.166 176.076 174.900 0.016 0.000 1.159 576 G CA 0.481 45.590 45.100 0.014 0.000 0.760 576 G HN 0.401 nan 8.290 nan 0.000 0.550 577 G N -1.526 107.283 108.800 0.014 0.000 2.179 577 G HA2 0.335 4.296 3.960 0.001 0.000 0.220 577 G HA3 0.335 4.296 3.960 0.001 0.000 0.220 577 G C 0.857 175.766 174.900 0.015 0.000 0.990 577 G CA 0.467 45.576 45.100 0.014 0.000 0.646 577 G HN 2.091 nan 8.290 nan 0.000 0.517 578 G N -1.202 107.607 108.800 0.015 0.000 2.712 578 G HA2 0.502 4.463 3.960 0.001 0.000 0.683 578 G HA3 0.502 4.463 3.960 0.001 0.000 0.683 578 G C 0.012 174.924 174.900 0.019 0.000 1.320 578 G CA 0.794 45.905 45.100 0.018 0.000 0.847 578 G HN 2.223 nan 8.290 nan 0.000 0.553 579 A N -0.365 122.470 122.820 0.024 0.000 2.330 579 A HA 0.977 5.298 4.320 0.001 0.000 0.329 579 A C 0.278 177.880 177.584 0.031 0.000 1.135 579 A CA 0.452 52.500 52.037 0.018 0.000 0.817 579 A CB 1.663 20.671 19.000 0.014 0.000 1.269 579 A HN 1.995 nan 8.150 nan 0.000 0.469 580 S N 0.433 116.148 115.700 0.026 0.000 2.521 580 S HA 0.753 5.224 4.470 0.001 0.000 0.295 580 S C -0.343 174.273 174.600 0.025 0.000 1.098 580 S CA -0.454 57.766 58.200 0.033 0.000 0.999 580 S CB 1.589 64.811 63.200 0.038 0.000 1.034 580 S HN 1.258 nan 8.310 nan 0.000 0.483 581 S N 2.342 118.058 115.700 0.027 0.000 2.599 581 S HA 0.819 5.290 4.470 0.001 0.000 0.287 581 S C -1.258 173.350 174.600 0.014 0.000 1.105 581 S CA -1.174 57.035 58.200 0.015 0.000 0.899 581 S CB 1.553 64.758 63.200 0.007 0.000 1.100 581 S HN 0.549 nan 8.310 nan 0.000 0.482 582 R N 0.667 121.170 120.500 0.005 0.000 2.621 582 R HA 0.500 4.840 4.340 0.001 0.000 0.284 582 R C -1.475 174.820 176.300 -0.009 0.000 0.998 582 R CA -0.724 55.377 56.100 0.001 0.000 0.895 582 R CB 1.947 32.248 30.300 0.001 0.000 1.195 582 R HN 0.610 nan 8.270 nan 0.000 0.450 583 V N 4.955 124.863 119.914 -0.010 0.000 2.455 583 V HA 0.119 4.240 4.120 0.001 0.000 0.273 583 V C 1.583 177.666 176.094 -0.018 0.000 1.045 583 V CA 0.083 62.374 62.300 -0.016 0.000 0.976 583 V CB 0.792 32.605 31.823 -0.015 0.000 0.993 583 V HN 0.629 nan 8.190 nan 0.000 0.475 584 L N 3.983 125.190 121.223 -0.027 0.000 2.463 584 L HA 0.559 4.900 4.340 0.001 0.000 0.219 584 L C 0.840 177.691 176.870 -0.032 0.000 1.088 584 L CA 0.696 55.517 54.840 -0.032 0.000 0.849 584 L CB 0.006 42.037 42.059 -0.046 0.000 1.012 584 L HN 0.753 nan 8.230 nan 0.000 0.468 585 A N -0.673 122.128 122.820 -0.031 0.000 2.597 585 A HA 0.607 4.928 4.320 0.001 0.000 0.292 585 A C -2.003 175.569 177.584 -0.019 0.000 1.057 585 A CA -0.438 51.583 52.037 -0.026 0.000 0.674 585 A CB 1.734 20.711 19.000 -0.038 0.000 1.278 585 A HN -0.053 nan 8.150 nan 0.000 0.416 586 D N -0.543 119.850 120.400 -0.010 0.000 2.891 586 D HA 0.584 5.225 4.640 0.001 0.000 0.224 586 D C -0.564 175.742 176.300 0.011 0.000 1.321 586 D CA 0.998 54.996 54.000 -0.003 0.000 0.929 586 D CB 1.726 42.522 40.800 -0.006 0.000 1.551 586 D HN 1.664 nan 8.370 nan 0.000 0.574 587 G N 2.388 111.199 108.800 0.018 0.000 1.959 587 G HA2 0.363 4.324 3.960 0.001 0.000 0.289 587 G HA3 0.363 4.324 3.960 0.001 0.000 0.289 587 G C -0.856 174.073 174.900 0.048 0.000 1.705 587 G CA -0.930 44.195 45.100 0.042 0.000 0.913 587 G HN 0.386 nan 8.290 nan 0.000 0.686 588 M N 2.509 122.151 119.600 0.069 0.000 2.245 588 M HA 0.665 5.146 4.480 0.001 0.000 0.330 588 M C 0.877 177.243 176.300 0.110 0.000 1.098 588 M CA -0.024 55.324 55.300 0.079 0.000 1.172 588 M CB 0.686 33.336 32.600 0.083 0.000 1.467 588 M HN 0.895 nan 8.290 nan 0.000 0.454 589 T N 1.959 116.575 114.554 0.103 0.000 2.930 589 T HA 0.886 5.237 4.350 0.001 0.000 0.290 589 T C -0.867 173.929 174.700 0.160 0.000 1.052 589 T CA -1.021 61.159 62.100 0.133 0.000 1.017 589 T CB 1.693 70.605 68.868 0.074 0.000 1.137 589 T HN 0.742 nan 8.240 nan 0.000 0.511 590 R N -0.279 120.358 120.500 0.228 0.000 2.604 590 R HA 0.682 5.023 4.340 0.001 0.000 0.281 590 R C -0.425 176.069 176.300 0.324 0.000 1.020 590 R CA -0.503 55.736 56.100 0.231 0.000 0.899 590 R CB 1.791 32.213 30.300 0.203 0.000 1.205 590 R HN 1.117 nan 8.270 nan 0.000 0.450 591 G N 4.886 113.865 108.800 0.299 0.000 4.782 591 G HA2 0.315 4.276 3.960 0.001 0.000 0.327 591 G HA3 0.315 4.276 3.960 0.001 0.000 0.327 591 G C -2.475 172.650 174.900 0.375 0.000 1.466 591 G CA -1.163 44.177 45.100 0.400 0.000 1.017 591 G HN 0.455 nan 8.290 nan 0.000 0.543 592 P HA 0.112 nan 4.420 nan 0.000 0.270 592 P C -0.206 177.171 177.300 0.128 0.000 1.227 592 P CA -0.059 63.166 63.100 0.208 0.000 0.788 592 P CB 2.074 33.893 31.700 0.198 0.000 0.926 593 V N 2.548 122.450 119.914 -0.020 0.000 2.444 593 V HA 0.407 4.528 4.120 0.001 0.000 0.294 593 V C -0.256 175.702 176.094 -0.227 0.000 1.022 593 V CA -0.789 61.321 62.300 -0.318 0.000 0.850 593 V CB 1.447 32.984 31.823 -0.477 0.000 0.992 593 V HN 0.439 nan 8.190 nan 0.000 0.426 594 V N 5.182 124.948 119.914 -0.246 0.000 2.881 594 V HA 0.773 4.894 4.120 0.001 0.000 0.316 594 V C -0.416 175.555 176.094 -0.204 0.000 1.070 594 V CA -0.929 61.268 62.300 -0.172 0.000 0.976 594 V CB 1.951 33.709 31.823 -0.109 0.000 1.038 594 V HN 0.913 nan 8.190 nan 0.000 0.446 595 R N 2.672 123.081 120.500 -0.152 0.000 2.599 595 R HA 0.769 5.110 4.340 0.001 0.000 0.295 595 R C -1.551 174.684 176.300 -0.108 0.000 0.963 595 R CA -0.689 55.333 56.100 -0.130 0.000 0.883 595 R CB 2.014 32.253 30.300 -0.101 0.000 1.171 595 R HN 0.645 nan 8.270 nan 0.000 0.450 596 L N 2.683 123.845 121.223 -0.102 0.000 2.304 596 L HA 0.457 4.798 4.340 0.001 0.000 0.268 596 L C -1.635 175.202 176.870 -0.055 0.000 1.010 596 L CA -2.015 52.776 54.840 -0.082 0.000 0.813 596 L CB 1.519 43.512 42.059 -0.110 0.000 1.315 596 L HN 0.373 nan 8.230 nan 0.000 0.445 597 P HA -0.054 nan 4.420 nan 0.000 0.216 597 P C -0.306 176.981 177.300 -0.022 0.000 1.153 597 P CA 1.249 64.336 63.100 -0.022 0.000 0.848 597 P CB 0.284 31.979 31.700 -0.009 0.000 0.787 598 R N -1.922 118.563 120.500 -0.026 0.000 2.807 598 R HA 0.551 4.892 4.340 0.001 0.000 0.276 598 R C 0.900 177.180 176.300 -0.034 0.000 0.979 598 R CA -0.646 55.441 56.100 -0.022 0.000 0.928 598 R CB 0.633 30.926 30.300 -0.012 0.000 1.191 598 R HN -0.124 nan 8.270 nan 0.000 0.471 599 A N 0.550 123.353 122.820 -0.027 0.000 2.070 599 A HA -0.118 4.202 4.320 0.001 0.000 0.220 599 A C 1.683 179.248 177.584 -0.031 0.000 1.159 599 A CA 1.355 53.374 52.037 -0.030 0.000 0.656 599 A CB -0.542 18.448 19.000 -0.018 0.000 0.800 599 A HN 0.725 nan 8.150 nan 0.000 0.453 600 C N -0.303 118.984 119.300 -0.022 0.000 2.450 600 C HA -0.042 4.419 4.460 0.001 0.000 0.279 600 C C 2.186 177.160 174.990 -0.026 0.000 1.335 600 C CA 0.784 59.793 59.018 -0.015 0.000 1.749 600 C CB -0.924 26.815 27.740 -0.003 0.000 1.963 600 C HN 0.609 nan 8.230 nan 0.000 0.501 601 D N 1.426 121.801 120.400 -0.040 0.000 2.117 601 D HA -0.092 4.549 4.640 0.001 0.000 0.198 601 D C 2.316 178.526 176.300 -0.151 0.000 0.982 601 D CA 1.883 55.839 54.000 -0.072 0.000 0.828 601 D CB -0.639 40.126 40.800 -0.060 0.000 0.967 601 D HN 0.606 nan 8.370 nan 0.000 0.464 602 S N 0.957 116.580 115.700 -0.129 0.000 2.402 602 S HA -0.053 4.418 4.470 0.001 0.000 0.229 602 S C 2.182 176.709 174.600 -0.121 0.000 1.021 602 S CA 1.090 59.199 58.200 -0.151 0.000 0.974 602 S CB -0.312 62.820 63.200 -0.113 0.000 0.800 602 S HN 0.240 nan 8.310 nan 0.000 0.484 603 A N 1.710 124.484 122.820 -0.076 0.000 1.933 603 A HA -0.091 4.230 4.320 0.001 0.000 0.218 603 A C 2.198 179.763 177.584 -0.032 0.000 1.175 603 A CA 1.545 53.556 52.037 -0.044 0.000 0.628 603 A CB -0.820 18.167 19.000 -0.022 0.000 0.814 603 A HN 0.673 nan 8.150 nan 0.000 0.444 604 E N -0.243 119.931 120.200 -0.044 0.000 2.051 604 E HA -0.146 4.205 4.350 0.001 0.000 0.192 604 E C 1.927 178.511 176.600 -0.027 0.000 0.991 604 E CA 1.553 57.956 56.400 0.004 0.000 0.799 604 E CB -0.120 29.595 29.700 0.024 0.000 0.748 604 E HN 0.338 nan 8.360 nan 0.000 0.449 605 V N 1.605 121.345 119.914 -0.290 0.000 2.343 605 V HA -0.260 3.861 4.120 0.001 0.000 0.247 605 V C 2.514 178.600 176.094 -0.014 0.000 1.051 605 V CA 2.111 64.166 62.300 -0.407 0.000 1.036 605 V CB -0.540 30.893 31.823 -0.650 0.000 0.654 605 V HN 0.288 nan 8.190 nan 0.000 0.451 606 K N 0.507 120.888 120.400 -0.033 0.000 2.097 606 K HA -0.163 4.158 4.320 0.001 0.000 0.206 606 K C 2.139 178.770 176.600 0.051 0.000 1.049 606 K CA 1.584 57.874 56.287 0.005 0.000 0.933 606 K CB -0.286 32.193 32.500 -0.035 0.000 0.717 606 K HN 0.415 nan 8.250 nan 0.000 0.442 607 A N 0.406 123.272 122.820 0.075 0.000 1.930 607 A HA -0.167 4.154 4.320 0.001 0.000 0.217 607 A C 1.889 179.569 177.584 0.159 0.000 1.175 607 A CA 1.205 53.296 52.037 0.091 0.000 0.627 607 A CB -0.944 18.111 19.000 0.093 0.000 0.815 607 A HN 0.721 nan 8.150 nan 0.000 0.443 608 W N 0.553 121.891 121.300 0.064 0.000 2.381 608 W HA -0.082 4.579 4.660 0.001 0.000 0.301 608 W C 1.560 178.128 176.519 0.082 0.000 1.205 608 W CA 1.671 59.090 57.345 0.123 0.000 1.285 608 W CB -0.187 29.445 29.460 0.287 0.000 1.133 608 W HN 0.225 nan 8.180 nan 0.000 0.521 609 L N 0.454 121.856 121.223 0.300 0.000 2.362 609 L HA -0.122 4.218 4.340 0.001 0.000 0.219 609 L C 1.959 178.801 176.870 -0.047 0.000 1.134 609 L CA 1.252 56.161 54.840 0.116 0.000 0.807 609 L CB -0.571 41.595 42.059 0.178 0.000 0.927 609 L HN 0.053 nan 8.230 nan 0.000 0.447 610 E N -0.744 119.422 120.200 -0.057 0.000 2.400 610 E HA -0.019 4.332 4.350 0.001 0.000 0.195 610 E C 0.817 177.348 176.600 -0.116 0.000 1.012 610 E CA 0.270 56.605 56.400 -0.109 0.000 0.875 610 E CB 0.278 29.930 29.700 -0.081 0.000 0.859 610 E HN 0.452 nan 8.360 nan 0.000 0.498 611 T N -1.613 112.865 114.554 -0.127 0.000 2.900 611 T HA 0.045 4.396 4.350 0.001 0.000 0.307 611 T C 1.185 175.804 174.700 -0.134 0.000 1.065 611 T CA -0.164 61.855 62.100 -0.135 0.000 1.105 611 T CB 1.784 70.549 68.868 -0.172 0.000 0.979 611 T HN -0.176 nan 8.240 nan 0.000 0.544 612 S N 0.763 116.413 115.700 -0.083 0.000 2.370 612 S HA -0.150 4.321 4.470 0.001 0.000 0.226 612 S C 1.869 176.424 174.600 -0.074 0.000 1.033 612 S CA 1.585 59.766 58.200 -0.032 0.000 1.011 612 S CB -0.576 62.612 63.200 -0.021 0.000 0.852 612 S HN 0.822 nan 8.310 nan 0.000 0.457 613 E N 0.483 120.595 120.200 -0.146 0.000 2.047 613 E HA 0.033 4.384 4.350 0.001 0.000 0.191 613 E C 2.204 178.582 176.600 -0.369 0.000 0.987 613 E CA 1.228 57.515 56.400 -0.188 0.000 0.799 613 E CB -0.982 28.632 29.700 -0.143 0.000 0.752 613 E HN 0.542 nan 8.360 nan 0.000 0.449 614 G N -0.129 108.253 108.800 -0.697 0.000 2.402 614 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 614 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 614 G C 1.450 175.895 174.900 -0.757 0.000 1.162 614 G CA 0.578 44.819 45.100 -1.432 0.000 0.777 614 G HN 0.285 nan 8.290 nan 0.000 0.539 615 F N 2.599 122.252 119.950 -0.495 0.000 2.171 615 F HA 0.125 4.653 4.527 0.001 0.000 0.300 615 F C 2.647 178.348 175.800 -0.166 0.000 1.090 615 F CA 0.862 58.708 58.000 -0.257 0.000 1.293 615 F CB -0.350 38.536 39.000 -0.190 0.000 1.013 615 F HN 0.220 nan 8.300 nan 0.000 0.486 616 A N -0.207 122.423 122.820 -0.317 0.000 1.902 616 A HA -0.104 4.217 4.320 0.001 0.000 0.217 616 A C 2.308 179.748 177.584 -0.240 0.000 1.181 616 A CA 1.896 53.741 52.037 -0.320 0.000 0.623 616 A CB -1.326 17.576 19.000 -0.162 0.000 0.818 616 A HN 0.245 nan 8.150 nan 0.000 0.443 617 V N 0.424 120.224 119.914 -0.190 0.000 2.427 617 V HA -0.191 3.930 4.120 0.001 0.000 0.248 617 V C 2.341 178.429 176.094 -0.010 0.000 1.051 617 V CA 1.454 63.711 62.300 -0.072 0.000 1.048 617 V CB -0.569 31.217 31.823 -0.061 0.000 0.666 617 V HN 0.500 nan 8.190 nan 0.000 0.456 618 I N 0.230 120.784 120.570 -0.026 0.000 2.406 618 I HA -0.148 4.023 4.170 0.001 0.000 0.249 618 I C 2.402 178.553 176.117 0.057 0.000 1.122 618 I CA 1.466 62.833 61.300 0.111 0.000 1.431 618 I CB -1.032 37.100 38.000 0.220 0.000 1.087 618 I HN 0.356 nan 8.210 nan 0.000 0.424 619 K N 1.347 121.626 120.400 -0.201 0.000 2.103 619 K HA -0.246 4.075 4.320 0.001 0.000 0.207 619 K C 2.076 178.668 176.600 -0.013 0.000 1.048 619 K CA 1.747 57.903 56.287 -0.217 0.000 0.930 619 K CB -0.032 32.127 32.500 -0.569 0.000 0.716 619 K HN 0.286 nan 8.250 nan 0.000 0.444 620 E N -0.386 119.798 120.200 -0.027 0.000 2.106 620 E HA -0.160 4.191 4.350 0.001 0.000 0.192 620 E C 1.736 178.377 176.600 0.069 0.000 0.984 620 E CA 0.952 57.363 56.400 0.019 0.000 0.806 620 E CB -0.111 29.592 29.700 0.005 0.000 0.750 620 E HN 0.442 nan 8.360 nan 0.000 0.458 621 A N 0.367 123.247 122.820 0.101 0.000 1.930 621 A HA -0.131 4.190 4.320 0.001 0.000 0.217 621 A C 1.954 179.611 177.584 0.121 0.000 1.175 621 A CA 0.990 53.092 52.037 0.108 0.000 0.627 621 A CB -0.754 18.326 19.000 0.133 0.000 0.815 621 A HN 0.497 nan 8.150 nan 0.000 0.443 622 F N 1.028 120.998 119.950 0.032 0.000 2.113 622 F HA -0.138 4.389 4.527 0.001 0.000 0.297 622 F C 1.559 177.372 175.800 0.020 0.000 1.103 622 F CA 1.990 60.008 58.000 0.031 0.000 1.248 622 F CB -0.020 39.038 39.000 0.096 0.000 0.999 622 F HN 0.218 nan 8.300 nan 0.000 0.475 623 D N -0.421 120.131 120.400 0.253 0.000 2.269 623 D HA -0.121 4.520 4.640 0.001 0.000 0.208 623 D C 2.450 178.763 176.300 0.022 0.000 0.963 623 D CA 1.312 55.402 54.000 0.152 0.000 0.864 623 D CB -0.441 40.441 40.800 0.136 0.000 0.936 623 D HN 0.367 nan 8.370 nan 0.000 0.505 624 S N -0.377 115.325 115.700 0.004 0.000 2.474 624 S HA -0.140 4.331 4.470 0.001 0.000 0.235 624 S C 1.945 176.509 174.600 -0.060 0.000 0.997 624 S CA 1.428 59.614 58.200 -0.023 0.000 0.949 624 S CB -0.741 62.454 63.200 -0.008 0.000 0.766 624 S HN 0.348 nan 8.310 nan 0.000 0.517 625 T N -1.813 112.678 114.554 -0.106 0.000 2.985 625 T HA 0.232 4.582 4.350 0.001 0.000 0.266 625 T C 0.770 175.399 174.700 -0.118 0.000 1.076 625 T CA 0.617 62.639 62.100 -0.131 0.000 1.135 625 T CB -0.211 68.530 68.868 -0.212 0.000 0.890 625 T HN 0.400 nan 8.240 nan 0.000 0.480 626 S N -1.127 114.504 115.700 -0.114 0.000 2.565 626 S HA 0.463 4.934 4.470 0.001 0.000 0.269 626 S C 0.440 174.960 174.600 -0.133 0.000 1.153 626 S CA -0.958 57.175 58.200 -0.112 0.000 0.835 626 S CB 1.556 64.709 63.200 -0.079 0.000 1.122 626 S HN 0.221 nan 8.310 nan 0.000 0.462 627 R N 0.901 121.243 120.500 -0.264 0.000 2.073 627 R HA -0.021 4.320 4.340 0.001 0.000 0.234 627 R C 1.200 177.318 176.300 -0.303 0.000 1.134 627 R CA 2.073 57.936 56.100 -0.396 0.000 0.952 627 R CB -0.375 29.465 30.300 -0.767 0.000 0.850 627 R HN 0.693 nan 8.270 nan 0.000 0.433 628 F N 0.639 120.603 119.950 0.024 0.000 2.743 628 F HA 0.226 4.753 4.527 0.001 0.000 0.297 628 F C 1.108 176.958 175.800 0.082 0.000 1.131 628 F CA -0.558 57.469 58.000 0.045 0.000 1.426 628 F CB 0.174 39.196 39.000 0.037 0.000 1.116 628 F HN -0.049 nan 8.300 nan 0.000 0.583 629 A N 1.944 124.888 122.820 0.205 0.000 2.489 629 A HA 0.303 4.624 4.320 0.001 0.000 0.289 629 A C 0.263 178.030 177.584 0.307 0.000 1.216 629 A CA 0.059 52.251 52.037 0.257 0.000 0.883 629 A CB -0.400 18.630 19.000 0.050 0.000 1.110 629 A HN 0.391 nan 8.150 nan 0.000 0.523 630 R N 2.562 123.256 120.500 0.323 0.000 2.467 630 R HA 0.279 4.619 4.340 0.001 0.000 0.299 630 R C -1.186 175.210 176.300 0.161 0.000 1.120 630 R CA -0.766 55.465 56.100 0.218 0.000 0.940 630 R CB 1.231 31.622 30.300 0.153 0.000 1.161 630 R HN 0.676 nan 8.270 nan 0.000 0.506 631 L N 3.506 124.776 121.223 0.077 0.000 2.477 631 L HA 0.067 4.408 4.340 0.001 0.000 0.272 631 L C 0.091 177.011 176.870 0.082 0.000 1.157 631 L CA 0.820 55.587 54.840 -0.122 0.000 0.889 631 L CB 0.595 42.471 42.059 -0.304 0.000 1.158 631 L HN 0.544 nan 8.230 nan 0.000 0.473 632 Q N 3.424 123.272 119.800 0.080 0.000 2.272 632 Q HA 0.235 4.576 4.340 0.001 0.000 0.192 632 Q C -0.249 175.826 176.000 0.124 0.000 1.059 632 Q CA -0.734 55.141 55.803 0.119 0.000 1.084 632 Q CB 0.390 29.154 28.738 0.043 0.000 1.139 632 Q HN 0.463 nan 8.270 nan 0.000 0.593 633 K N 1.183 121.547 120.400 -0.061 0.000 2.484 633 K HA 0.026 4.346 4.320 0.001 0.000 0.280 633 K C -0.738 175.707 176.600 -0.258 0.000 1.013 633 K CA 0.063 56.141 56.287 -0.349 0.000 1.029 633 K CB 0.135 32.465 32.500 -0.285 0.000 0.902 633 K HN 0.421 nan 8.250 nan 0.000 0.481 634 L N 3.636 124.628 121.223 -0.384 0.000 2.417 634 L HA 0.127 4.468 4.340 0.001 0.000 0.268 634 L C 0.197 176.992 176.870 -0.125 0.000 1.158 634 L CA -0.162 54.539 54.840 -0.231 0.000 0.819 634 L CB 0.511 42.417 42.059 -0.256 0.000 1.112 634 L HN 0.705 nan 8.230 nan 0.000 0.458 635 H N 1.339 120.335 119.070 -0.123 0.000 2.547 635 H HA 0.489 5.046 4.556 0.001 0.000 0.342 635 H C -0.800 174.570 175.328 0.069 0.000 1.048 635 H CA -0.531 55.501 56.048 -0.026 0.000 1.204 635 H CB 1.419 31.183 29.762 0.003 0.000 1.493 635 H HN 0.631 nan 8.280 nan 0.000 0.511 636 T N 1.756 116.228 114.554 -0.136 0.000 2.900 636 T HA 0.605 4.955 4.350 0.001 0.000 0.295 636 T C -0.763 173.890 174.700 -0.077 0.000 1.044 636 T CA -1.008 61.083 62.100 -0.014 0.000 0.995 636 T CB 1.756 70.585 68.868 -0.066 0.000 1.072 636 T HN 0.445 nan 8.240 nan 0.000 0.473 637 S N 1.492 117.151 115.700 -0.069 0.000 2.557 637 S HA 0.613 5.083 4.470 0.001 0.000 0.291 637 S C -0.560 174.030 174.600 -0.016 0.000 1.116 637 S CA -0.764 57.394 58.200 -0.070 0.000 0.992 637 S CB 0.791 63.910 63.200 -0.135 0.000 1.028 637 S HN 0.726 nan 8.310 nan 0.000 0.484 638 I N 2.624 123.193 120.570 -0.002 0.000 2.385 638 I HA 0.552 4.723 4.170 0.001 0.000 0.294 638 I C 0.119 176.269 176.117 0.054 0.000 0.988 638 I CA -0.402 60.913 61.300 0.026 0.000 1.265 638 I CB 1.408 39.401 38.000 -0.011 0.000 1.388 638 I HN 0.702 nan 8.210 nan 0.000 0.480 639 A N 5.240 128.126 122.820 0.109 0.000 2.586 639 A HA 0.667 4.987 4.320 0.001 0.000 0.320 639 A C 0.436 178.055 177.584 0.057 0.000 1.281 639 A CA 0.152 52.243 52.037 0.090 0.000 0.775 639 A CB 0.326 19.412 19.000 0.145 0.000 1.122 639 A HN 1.063 nan 8.150 nan 0.000 0.470 640 G N 2.991 111.805 108.800 0.023 0.000 2.565 640 G HA2 -0.390 3.571 3.960 0.001 0.000 0.295 640 G HA3 -0.390 3.571 3.960 0.001 0.000 0.295 640 G C 1.097 175.990 174.900 -0.013 0.000 1.165 640 G CA 0.885 45.988 45.100 0.006 0.000 0.977 640 G HN 1.541 nan 8.290 nan 0.000 0.546 641 R N 1.262 121.749 120.500 -0.023 0.000 2.317 641 R HA 0.214 4.554 4.340 0.001 0.000 0.208 641 R C 0.166 176.418 176.300 -0.080 0.000 0.914 641 R CA 0.289 56.359 56.100 -0.048 0.000 1.060 641 R CB -0.163 30.111 30.300 -0.043 0.000 1.015 641 R HN 0.383 nan 8.270 nan 0.000 0.498 642 N N 1.741 120.396 118.700 -0.074 0.000 2.530 642 N HA 0.155 4.896 4.740 0.001 0.000 0.273 642 N C -1.106 174.294 175.510 -0.183 0.000 1.173 642 N CA -0.277 52.669 53.050 -0.174 0.000 0.967 642 N CB 1.404 39.805 38.487 -0.143 0.000 1.109 642 N HN 0.122 nan 8.380 nan 0.000 0.453 643 L N 2.753 123.782 121.223 -0.322 0.000 2.406 643 L HA 0.433 4.774 4.340 0.001 0.000 0.272 643 L C -1.846 174.806 176.870 -0.363 0.000 0.980 643 L CA -0.719 53.986 54.840 -0.224 0.000 0.831 643 L CB 0.743 42.708 42.059 -0.157 0.000 1.253 643 L HN 0.389 nan 8.230 nan 0.000 0.406 644 Y N 5.762 125.936 120.300 -0.211 0.000 2.328 644 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 644 Y C -0.142 175.662 175.900 -0.160 0.000 1.008 644 Y CA -0.486 57.451 58.100 -0.272 0.000 1.129 644 Y CB 1.372 39.395 38.460 -0.729 0.000 1.185 644 Y HN 0.421 nan 8.280 nan 0.000 0.476 645 I N 4.005 124.667 120.570 0.153 0.000 2.382 645 I HA 0.393 4.564 4.170 0.001 0.000 0.286 645 I C -0.209 176.063 176.117 0.258 0.000 1.002 645 I CA -0.760 60.616 61.300 0.127 0.000 1.135 645 I CB 1.549 39.558 38.000 0.015 0.000 1.288 645 I HN 0.446 nan 8.210 nan 0.000 0.448 646 R N 6.029 126.686 120.500 0.262 0.000 2.235 646 R HA 0.417 4.758 4.340 0.001 0.000 0.338 646 R C -1.261 175.060 176.300 0.035 0.000 1.087 646 R CA -0.493 55.752 56.100 0.243 0.000 0.948 646 R CB 0.372 30.787 30.300 0.193 0.000 1.099 646 R HN 0.348 nan 8.270 nan 0.000 0.483 647 F N 2.453 122.476 119.950 0.123 0.000 2.410 647 F HA 0.218 4.746 4.527 0.001 0.000 0.348 647 F C 0.636 176.445 175.800 0.015 0.000 1.106 647 F CA 0.065 58.082 58.000 0.028 0.000 1.163 647 F CB 1.309 40.355 39.000 0.076 0.000 1.129 647 F HN 0.367 nan 8.300 nan 0.000 0.516 648 Q N 2.384 122.233 119.800 0.082 0.000 2.337 648 Q HA 0.624 4.965 4.340 0.001 0.000 0.270 648 Q C -1.252 174.778 176.000 0.051 0.000 1.043 648 Q CA -0.589 55.259 55.803 0.075 0.000 0.794 648 Q CB 2.029 30.786 28.738 0.031 0.000 1.281 648 Q HN 0.696 nan 8.270 nan 0.000 0.446 649 S N 3.102 118.882 115.700 0.133 0.000 2.535 649 S HA 0.480 4.951 4.470 0.001 0.000 0.272 649 S C -1.129 173.569 174.600 0.163 0.000 1.149 649 S CA -0.775 57.530 58.200 0.176 0.000 0.888 649 S CB 1.212 64.635 63.200 0.372 0.000 1.110 649 S HN 0.742 nan 8.310 nan 0.000 0.463 650 R N 1.372 121.952 120.500 0.132 0.000 2.861 650 R HA 0.290 4.631 4.340 0.001 0.000 0.268 650 R C 0.471 176.845 176.300 0.123 0.000 1.027 650 R CA 0.712 56.868 56.100 0.094 0.000 1.163 650 R CB 0.307 30.650 30.300 0.072 0.000 1.060 650 R HN 0.831 nan 8.270 nan 0.000 0.483 651 S N -0.911 114.813 115.700 0.040 0.000 3.041 651 S HA 0.239 4.710 4.470 0.001 0.000 0.250 651 S C 0.692 175.170 174.600 -0.203 0.000 0.898 651 S CA -0.188 58.036 58.200 0.039 0.000 1.100 651 S CB 0.680 63.911 63.200 0.053 0.000 1.149 651 S HN 1.096 nan 8.310 nan 0.000 0.540 652 G N 3.014 111.513 108.800 -0.502 0.000 2.583 652 G HA2 -0.324 3.637 3.960 0.001 0.000 0.292 652 G HA3 -0.324 3.637 3.960 0.001 0.000 0.292 652 G C 0.104 174.733 174.900 -0.451 0.000 1.203 652 G CA 0.775 45.286 45.100 -0.981 0.000 0.987 652 G HN 0.477 nan 8.290 nan 0.000 0.554 653 D N 1.881 122.050 120.400 -0.385 0.000 2.349 653 D HA 0.416 5.057 4.640 0.001 0.000 0.214 653 D C 1.346 177.566 176.300 -0.134 0.000 1.063 653 D CA 0.779 54.660 54.000 -0.199 0.000 0.847 653 D CB 0.265 40.974 40.800 -0.152 0.000 0.933 653 D HN 0.745 nan 8.370 nan 0.000 0.513 654 A N 1.169 123.915 122.820 -0.124 0.000 2.351 654 A HA 0.179 4.500 4.320 0.001 0.000 0.257 654 A C 1.376 178.930 177.584 -0.050 0.000 1.087 654 A CA -0.374 51.627 52.037 -0.060 0.000 0.798 654 A CB 0.968 19.960 19.000 -0.014 0.000 1.033 654 A HN -0.002 nan 8.150 nan 0.000 0.488 655 M N 1.490 121.066 119.600 -0.040 0.000 2.108 655 M HA -0.067 4.414 4.480 0.001 0.000 0.261 655 M C 1.342 177.645 176.300 0.005 0.000 1.066 655 M CA 2.716 58.000 55.300 -0.026 0.000 1.107 655 M CB -0.754 31.828 32.600 -0.031 0.000 1.356 655 M HN 1.681 nan 8.290 nan 0.000 0.406 656 G N -0.894 107.916 108.800 0.017 0.000 2.179 656 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 656 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 656 G C 0.853 175.785 174.900 0.053 0.000 0.990 656 G CA 0.539 45.665 45.100 0.043 0.000 0.646 656 G HN 0.389 nan 8.290 nan 0.000 0.517 657 M N 0.244 119.869 119.600 0.043 0.000 2.065 657 M HA -0.089 4.392 4.480 0.001 0.000 0.259 657 M C 2.410 178.733 176.300 0.038 0.000 1.069 657 M CA 2.143 57.472 55.300 0.048 0.000 1.110 657 M CB -0.822 31.803 32.600 0.041 0.000 1.328 657 M HN 0.307 nan 8.290 nan 0.000 0.405 658 N N 0.133 118.848 118.700 0.025 0.000 2.166 658 N HA -0.152 4.589 4.740 0.001 0.000 0.186 658 N C 1.590 177.097 175.510 -0.005 0.000 1.019 658 N CA 1.110 54.166 53.050 0.010 0.000 0.856 658 N CB -0.425 38.067 38.487 0.008 0.000 0.993 658 N HN 0.332 nan 8.380 nan 0.000 0.426 659 M N 0.055 119.658 119.600 0.006 0.000 2.077 659 M HA -0.073 4.408 4.480 0.001 0.000 0.261 659 M C 1.481 177.743 176.300 -0.063 0.000 1.070 659 M CA 1.323 56.613 55.300 -0.016 0.000 1.125 659 M CB -0.285 32.337 32.600 0.037 0.000 1.339 659 M HN -0.011 nan 8.290 nan 0.000 0.409 660 I N 0.408 120.991 120.570 0.021 0.000 2.454 660 I HA -0.203 3.968 4.170 0.001 0.000 0.254 660 I C 2.372 178.496 176.117 0.011 0.000 1.156 660 I CA 0.976 62.330 61.300 0.091 0.000 1.433 660 I CB -0.413 37.727 38.000 0.233 0.000 1.082 660 I HN 0.247 nan 8.210 nan 0.000 0.432 661 S N -0.188 115.505 115.700 -0.012 0.000 2.387 661 S HA -0.124 4.347 4.470 0.001 0.000 0.226 661 S C 2.017 176.558 174.600 -0.098 0.000 1.026 661 S CA 0.980 59.161 58.200 -0.032 0.000 0.972 661 S CB -0.099 63.098 63.200 -0.005 0.000 0.814 661 S HN 0.376 nan 8.310 nan 0.000 0.477 662 K N 0.638 120.962 120.400 -0.126 0.000 2.057 662 K HA -0.026 4.295 4.320 0.001 0.000 0.206 662 K C 2.310 178.755 176.600 -0.259 0.000 1.050 662 K CA 1.037 57.232 56.287 -0.154 0.000 0.935 662 K CB -0.456 31.967 32.500 -0.129 0.000 0.715 662 K HN 0.399 nan 8.250 nan 0.000 0.439 663 G N 0.121 108.640 108.800 -0.469 0.000 2.432 663 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 663 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 663 G C 1.424 176.025 174.900 -0.498 0.000 1.135 663 G CA 1.170 45.735 45.100 -0.892 0.000 0.767 663 G HN 0.232 nan 8.290 nan 0.000 0.550 664 T N 0.571 114.935 114.554 -0.316 0.000 2.737 664 T HA -0.033 4.318 4.350 0.001 0.000 0.265 664 T C 2.176 176.713 174.700 -0.271 0.000 1.038 664 T CA 1.397 63.243 62.100 -0.423 0.000 1.144 664 T CB -0.119 68.536 68.868 -0.354 0.000 0.866 664 T HN 0.426 nan 8.240 nan 0.000 0.434 665 E N 0.658 120.764 120.200 -0.157 0.000 2.085 665 E HA -0.142 4.209 4.350 0.001 0.000 0.194 665 E C 2.252 178.828 176.600 -0.039 0.000 0.994 665 E CA 1.095 57.449 56.400 -0.077 0.000 0.801 665 E CB -0.039 29.627 29.700 -0.056 0.000 0.743 665 E HN 0.286 nan 8.360 nan 0.000 0.453 666 K N 0.138 120.505 120.400 -0.055 0.000 2.155 666 K HA -0.058 4.262 4.320 0.001 0.000 0.203 666 K C 1.897 178.527 176.600 0.051 0.000 1.052 666 K CA 0.934 57.217 56.287 -0.007 0.000 0.948 666 K CB 0.007 32.486 32.500 -0.035 0.000 0.728 666 K HN 0.089 nan 8.250 nan 0.000 0.448 667 A N 0.675 123.530 122.820 0.058 0.000 1.898 667 A HA -0.108 4.213 4.320 0.001 0.000 0.216 667 A C 1.957 179.663 177.584 0.203 0.000 1.181 667 A CA 1.235 53.379 52.037 0.178 0.000 0.620 667 A CB -0.563 18.591 19.000 0.257 0.000 0.819 667 A HN 0.275 nan 8.150 nan 0.000 0.442 668 L N -0.748 120.552 121.223 0.129 0.000 2.376 668 L HA -0.066 4.275 4.340 0.001 0.000 0.219 668 L C 2.710 179.676 176.870 0.160 0.000 1.133 668 L CA 0.981 55.916 54.840 0.158 0.000 0.816 668 L CB -0.289 41.825 42.059 0.092 0.000 0.933 668 L HN 0.430 nan 8.230 nan 0.000 0.449 669 S N 0.178 115.961 115.700 0.139 0.000 2.368 669 S HA -0.187 4.284 4.470 0.001 0.000 0.224 669 S C 2.037 176.747 174.600 0.183 0.000 1.029 669 S CA 1.401 59.697 58.200 0.159 0.000 0.988 669 S CB 0.074 63.334 63.200 0.101 0.000 0.838 669 S HN 0.224 nan 8.310 nan 0.000 0.462 670 K N 0.746 121.255 120.400 0.182 0.000 2.155 670 K HA 0.112 4.433 4.320 0.001 0.000 0.203 670 K C 1.832 178.588 176.600 0.260 0.000 1.052 670 K CA 0.720 57.136 56.287 0.216 0.000 0.948 670 K CB -0.483 32.142 32.500 0.209 0.000 0.728 670 K HN 0.290 nan 8.250 nan 0.000 0.448 671 L N 0.390 121.758 121.223 0.241 0.000 2.093 671 L HA -0.108 4.232 4.340 0.001 0.000 0.208 671 L C 2.041 179.075 176.870 0.274 0.000 1.085 671 L CA 1.866 56.837 54.840 0.218 0.000 0.755 671 L CB -0.648 41.555 42.059 0.240 0.000 0.904 671 L HN 0.436 nan 8.230 nan 0.000 0.435 672 H N -0.909 118.243 119.070 0.135 0.000 2.387 672 H HA -0.182 4.375 4.556 0.002 0.000 0.299 672 H C 1.914 177.282 175.328 0.067 0.000 1.099 672 H CA 1.529 57.637 56.048 0.100 0.000 1.315 672 H CB 0.406 30.210 29.762 0.070 0.000 1.380 672 H HN 0.504 nan 8.280 nan 0.000 0.513 673 E N -0.304 119.978 120.200 0.137 0.000 2.106 673 E HA -0.178 4.173 4.350 0.001 0.000 0.192 673 E C 1.494 178.024 176.600 -0.117 0.000 0.984 673 E CA 1.013 57.405 56.400 -0.013 0.000 0.806 673 E CB 0.026 29.744 29.700 0.030 0.000 0.750 673 E HN 0.584 nan 8.360 nan 0.000 0.458 674 Y N -1.093 119.053 120.300 -0.256 0.000 2.516 674 Y HA 0.040 4.590 4.550 0.001 0.000 0.291 674 Y C 0.235 175.560 175.900 -0.959 0.000 1.131 674 Y CA 0.594 58.307 58.100 -0.644 0.000 1.281 674 Y CB 0.443 38.318 38.460 -0.975 0.000 1.013 674 Y HN -0.097 nan 8.280 nan 0.000 0.554 675 F N 0.135 120.069 119.950 -0.027 0.000 3.050 675 F HA 0.301 4.830 4.527 0.002 0.000 0.382 675 F C -1.939 173.909 175.800 0.079 0.000 1.246 675 F CA -2.052 55.930 58.000 -0.030 0.000 1.217 675 F CB 1.247 40.197 39.000 -0.084 0.000 1.795 675 F HN -0.208 nan 8.300 nan 0.000 0.622 676 P HA -0.183 nan 4.420 nan 0.000 0.218 676 P C 0.846 178.294 177.300 0.246 0.000 1.148 676 P CA 1.538 64.779 63.100 0.235 0.000 0.822 676 P CB 0.360 32.097 31.700 0.062 0.000 0.784 677 E N -1.090 119.202 120.200 0.154 0.000 2.516 677 E HA 0.014 4.364 4.350 0.001 0.000 0.199 677 E C 1.053 177.672 176.600 0.033 0.000 1.069 677 E CA -0.173 56.278 56.400 0.086 0.000 0.876 677 E CB -0.262 29.475 29.700 0.063 0.000 0.843 677 E HN 0.299 nan 8.360 nan 0.000 0.530 678 M N 1.926 121.543 119.600 0.028 0.000 2.219 678 M HA -0.011 4.470 4.480 0.001 0.000 0.353 678 M C -0.213 175.980 176.300 -0.178 0.000 1.304 678 M CA 0.356 55.612 55.300 -0.072 0.000 1.115 678 M CB 0.650 33.220 32.600 -0.049 0.000 1.664 678 M HN -0.114 nan 8.290 nan 0.000 0.459 679 Q N 5.255 124.971 119.800 -0.139 0.000 2.271 679 Q HA 0.392 4.733 4.340 0.001 0.000 0.258 679 Q C -1.303 174.616 176.000 -0.135 0.000 0.936 679 Q CA -0.494 55.225 55.803 -0.139 0.000 0.909 679 Q CB 1.067 29.752 28.738 -0.087 0.000 1.253 679 Q HN 0.774 nan 8.270 nan 0.000 0.440 680 I N 6.155 126.645 120.570 -0.134 0.000 2.269 680 I HA -0.020 4.151 4.170 0.001 0.000 0.293 680 I C 1.202 177.282 176.117 -0.061 0.000 1.106 680 I CA -0.083 61.165 61.300 -0.087 0.000 1.248 680 I CB 0.500 38.458 38.000 -0.070 0.000 1.444 680 I HN 0.706 nan 8.210 nan 0.000 0.497 681 L N 5.618 126.802 121.223 -0.065 0.000 2.005 681 L HA 0.106 4.447 4.340 0.001 0.000 0.207 681 L C 0.929 177.786 176.870 -0.022 0.000 1.072 681 L CA 1.089 55.900 54.840 -0.048 0.000 0.744 681 L CB 0.195 42.214 42.059 -0.067 0.000 0.895 681 L HN 0.707 nan 8.230 nan 0.000 0.433 682 A N -2.072 120.741 122.820 -0.013 0.000 2.513 682 A HA 0.318 4.638 4.320 0.001 0.000 0.296 682 A C 0.154 177.757 177.584 0.033 0.000 1.052 682 A CA -0.381 51.666 52.037 0.015 0.000 0.714 682 A CB 1.187 20.207 19.000 0.033 0.000 1.279 682 A HN -0.099 nan 8.150 nan 0.000 0.397 683 V N 1.660 121.595 119.914 0.036 0.000 2.594 683 V HA 0.011 4.132 4.120 0.001 0.000 0.253 683 V C 1.048 177.194 176.094 0.086 0.000 1.069 683 V CA 2.630 64.958 62.300 0.047 0.000 1.082 683 V CB 0.157 31.995 31.823 0.024 0.000 0.680 683 V HN 1.125 nan 8.190 nan 0.000 0.469 684 S N -0.344 115.410 115.700 0.090 0.000 2.566 684 S HA 0.600 5.071 4.470 0.001 0.000 0.324 684 S C 0.515 175.199 174.600 0.140 0.000 1.081 684 S CA -0.032 58.244 58.200 0.126 0.000 1.105 684 S CB 1.173 64.437 63.200 0.107 0.000 0.981 684 S HN 0.480 nan 8.310 nan 0.000 0.464 685 G N 3.258 112.179 108.800 0.202 0.000 3.702 685 G HA2 0.208 4.169 3.960 0.001 0.000 0.288 685 G HA3 0.208 4.169 3.960 0.001 0.000 0.288 685 G C 0.410 175.499 174.900 0.314 0.000 1.193 685 G CA -0.624 44.632 45.100 0.260 0.000 0.952 685 G HN 0.826 nan 8.290 nan 0.000 0.544 686 N N -1.515 117.321 118.700 0.226 0.000 2.753 686 N HA -0.236 4.505 4.740 0.001 0.000 0.251 686 N C 0.384 176.022 175.510 0.213 0.000 1.097 686 N CA 0.793 53.950 53.050 0.177 0.000 0.786 686 N CB -1.532 37.032 38.487 0.128 0.000 1.137 686 N HN 0.527 nan 8.380 nan 0.000 0.566 687 Y N -0.210 120.162 120.300 0.119 0.000 2.457 687 Y HA 0.204 4.754 4.550 0.001 0.000 0.263 687 Y C 1.766 177.714 175.900 0.080 0.000 1.164 687 Y CA 0.036 58.186 58.100 0.083 0.000 1.274 687 Y CB -0.011 38.552 38.460 0.171 0.000 1.097 687 Y HN 0.374 nan 8.280 nan 0.000 0.523 688 C N -0.904 118.461 119.300 0.109 0.000 2.442 688 C HA -0.076 4.384 4.460 0.001 0.000 0.279 688 C C 1.219 176.183 174.990 -0.044 0.000 1.237 688 C CA 1.038 60.089 59.018 0.054 0.000 1.722 688 C CB -1.269 26.528 27.740 0.095 0.000 2.056 688 C HN 0.316 nan 8.230 nan 0.000 0.469 689 T N 0.845 115.375 114.554 -0.040 0.000 2.829 689 T HA 0.404 4.754 4.350 0.001 0.000 0.282 689 T C -0.996 173.721 174.700 0.029 0.000 0.990 689 T CA 0.104 62.210 62.100 0.010 0.000 1.028 689 T CB 1.405 70.270 68.868 -0.005 0.000 0.951 689 T HN 0.316 nan 8.240 nan 0.000 0.460 690 D N 1.794 122.222 120.400 0.048 0.000 2.303 690 D HA 0.321 4.962 4.640 0.001 0.000 0.236 690 D C 0.039 176.366 176.300 0.044 0.000 1.068 690 D CA -0.510 53.520 54.000 0.050 0.000 0.830 690 D CB 0.477 41.312 40.800 0.060 0.000 1.109 690 D HN 0.501 nan 8.370 nan 0.000 0.496 691 K N 0.816 121.241 120.400 0.041 0.000 3.209 691 K HA -0.240 4.081 4.320 0.001 0.000 0.289 691 K C -0.558 176.057 176.600 0.024 0.000 1.191 691 K CA 0.812 57.120 56.287 0.035 0.000 0.851 691 K CB -0.965 31.558 32.500 0.039 0.000 1.242 691 K HN 0.332 nan 8.250 nan 0.000 0.480 692 K N -0.001 120.412 120.400 0.021 0.000 2.477 692 K HA 0.374 4.695 4.320 0.001 0.000 0.255 692 K C -2.731 173.870 176.600 0.002 0.000 0.952 692 K CA -2.076 54.218 56.287 0.011 0.000 0.826 692 K CB 1.428 33.938 32.500 0.016 0.000 1.331 692 K HN -0.238 nan 8.250 nan 0.000 0.437 693 P HA 0.221 nan 4.420 nan 0.000 0.267 693 P C -1.405 175.886 177.300 -0.015 0.000 1.205 693 P CA -0.304 62.782 63.100 -0.022 0.000 0.765 693 P CB 0.899 32.573 31.700 -0.043 0.000 0.828 694 A N 2.571 125.387 122.820 -0.007 0.000 2.491 694 A HA 0.557 4.877 4.320 0.001 0.000 0.293 694 A C 0.890 178.488 177.584 0.024 0.000 1.047 694 A CA -0.140 51.894 52.037 -0.004 0.000 0.735 694 A CB 1.192 20.181 19.000 -0.018 0.000 1.281 694 A HN 0.393 nan 8.150 nan 0.000 0.398 695 A N 2.007 124.845 122.820 0.029 0.000 2.019 695 A HA -0.054 4.266 4.320 0.001 0.000 0.219 695 A C 1.755 179.395 177.584 0.092 0.000 1.164 695 A CA 1.785 53.878 52.037 0.093 0.000 0.644 695 A CB -0.536 18.510 19.000 0.076 0.000 0.805 695 A HN 1.192 nan 8.150 nan 0.000 0.449 696 I N -0.136 120.422 120.570 -0.019 0.000 2.226 696 I HA -0.274 3.897 4.170 0.001 0.000 0.245 696 I C 1.863 177.925 176.117 -0.091 0.000 1.100 696 I CA 1.574 62.799 61.300 -0.125 0.000 1.374 696 I CB -0.190 37.619 38.000 -0.318 0.000 1.057 696 I HN 0.301 nan 8.210 nan 0.000 0.413 697 N N 0.572 119.255 118.700 -0.028 0.000 2.120 697 N HA -0.273 4.467 4.740 0.001 0.000 0.188 697 N C 1.524 177.087 175.510 0.088 0.000 1.024 697 N CA 1.559 54.617 53.050 0.013 0.000 0.852 697 N CB -0.747 37.766 38.487 0.042 0.000 1.003 697 N HN 0.621 nan 8.380 nan 0.000 0.424 698 W N 1.310 122.580 121.300 -0.051 0.000 2.363 698 W HA -0.076 4.585 4.660 0.002 0.000 0.296 698 W C 1.356 177.854 176.519 -0.034 0.000 1.212 698 W CA 0.818 58.148 57.345 -0.026 0.000 1.260 698 W CB -0.014 29.445 29.460 -0.001 0.000 1.131 698 W HN 0.021 nan 8.180 nan 0.000 0.530 699 I N -0.136 120.408 120.570 -0.044 0.000 2.810 699 I HA -0.124 4.047 4.170 0.001 0.000 0.262 699 I C 2.187 178.210 176.117 -0.157 0.000 1.131 699 I CA 0.743 61.956 61.300 -0.144 0.000 1.453 699 I CB -0.371 37.613 38.000 -0.027 0.000 1.161 699 I HN -0.285 nan 8.210 nan 0.000 0.444 700 E N 1.056 121.172 120.200 -0.140 0.000 2.400 700 E HA 0.187 4.538 4.350 0.001 0.000 0.195 700 E C 0.874 177.399 176.600 -0.125 0.000 1.012 700 E CA 0.584 56.896 56.400 -0.148 0.000 0.875 700 E CB 0.241 29.811 29.700 -0.216 0.000 0.859 700 E HN 0.397 nan 8.360 nan 0.000 0.498 701 G N 1.698 110.429 108.800 -0.115 0.000 2.755 701 G HA2 -0.257 3.704 3.960 0.001 0.000 0.686 701 G HA3 -0.257 3.704 3.960 0.001 0.000 0.686 701 G C -0.484 174.383 174.900 -0.055 0.000 1.427 701 G CA -0.068 44.982 45.100 -0.083 0.000 0.873 701 G HN 0.207 nan 8.290 nan 0.000 0.580 702 R N 0.671 121.157 120.500 -0.024 0.000 2.535 702 R HA 0.595 4.935 4.340 0.001 0.000 0.274 702 R C 1.016 177.324 176.300 0.013 0.000 1.090 702 R CA 0.812 56.910 56.100 -0.004 0.000 0.930 702 R CB 1.131 31.434 30.300 0.005 0.000 1.223 702 R HN 2.769 nan 8.270 nan 0.000 0.441 703 G N 3.374 112.185 108.800 0.019 0.000 2.556 703 G HA2 -0.285 3.675 3.960 0.001 0.000 0.283 703 G HA3 -0.285 3.675 3.960 0.001 0.000 0.283 703 G C -1.100 173.804 174.900 0.006 0.000 1.177 703 G CA -0.000 45.111 45.100 0.019 0.000 0.978 703 G HN 0.475 nan 8.290 nan 0.000 0.554 704 K N 1.544 121.948 120.400 0.007 0.000 2.276 704 K HA 0.563 4.884 4.320 0.001 0.000 0.285 704 K C -0.106 176.488 176.600 -0.009 0.000 1.062 704 K CA -0.104 56.180 56.287 -0.005 0.000 0.918 704 K CB 1.305 33.801 32.500 -0.006 0.000 1.055 704 K HN 0.484 nan 8.250 nan 0.000 0.477 705 S N 1.545 117.230 115.700 -0.026 0.000 2.499 705 S HA 0.522 4.993 4.470 0.001 0.000 0.279 705 S C -0.011 174.566 174.600 -0.038 0.000 1.219 705 S CA -0.809 57.364 58.200 -0.043 0.000 1.062 705 S CB 1.102 64.259 63.200 -0.071 0.000 0.978 705 S HN 0.287 nan 8.310 nan 0.000 0.489 706 V N 2.891 122.783 119.914 -0.037 0.000 2.971 706 V HA 0.640 4.761 4.120 0.001 0.000 0.309 706 V C -0.625 175.451 176.094 -0.030 0.000 1.130 706 V CA -0.739 61.544 62.300 -0.028 0.000 0.964 706 V CB 2.138 33.950 31.823 -0.018 0.000 1.029 706 V HN 0.634 nan 8.190 nan 0.000 0.427 707 V N 2.939 122.840 119.914 -0.023 0.000 2.823 707 V HA 0.828 4.949 4.120 0.001 0.000 0.312 707 V C -1.019 175.068 176.094 -0.011 0.000 1.072 707 V CA -0.203 62.087 62.300 -0.017 0.000 0.937 707 V CB 2.005 33.821 31.823 -0.013 0.000 1.013 707 V HN 1.130 nan 8.190 nan 0.000 0.430 708 C N 5.133 124.423 119.300 -0.016 0.000 2.994 708 C HA 0.912 5.373 4.460 0.001 0.000 0.305 708 C C -1.009 173.951 174.990 -0.050 0.000 1.251 708 C CA -0.055 58.950 59.018 -0.022 0.000 1.478 708 C CB 1.450 29.174 27.740 -0.027 0.000 1.922 708 C HN 1.122 nan 8.230 nan 0.000 0.472 709 E N 2.925 123.091 120.200 -0.057 0.000 2.423 709 E HA 0.820 5.171 4.350 0.001 0.000 0.280 709 E C -1.348 175.185 176.600 -0.113 0.000 1.030 709 E CA -0.748 55.567 56.400 -0.141 0.000 0.812 709 E CB 1.822 31.481 29.700 -0.069 0.000 1.313 709 E HN 1.245 nan 8.360 nan 0.000 0.456 710 A N 0.647 123.347 122.820 -0.200 0.000 2.597 710 A HA 0.567 4.888 4.320 0.001 0.000 0.292 710 A C -1.714 175.818 177.584 -0.087 0.000 1.057 710 A CA -0.656 51.328 52.037 -0.088 0.000 0.674 710 A CB 1.722 20.686 19.000 -0.060 0.000 1.278 710 A HN 0.391 nan 8.150 nan 0.000 0.416 711 V N 2.137 122.062 119.914 0.019 0.000 2.448 711 V HA 0.497 4.618 4.120 0.001 0.000 0.295 711 V C -0.824 175.290 176.094 0.032 0.000 1.025 711 V CA -0.495 61.842 62.300 0.062 0.000 0.859 711 V CB 1.511 33.406 31.823 0.119 0.000 0.988 711 V HN 0.638 nan 8.190 nan 0.000 0.431 712 I N 6.274 126.860 120.570 0.026 0.000 2.354 712 I HA 0.418 4.589 4.170 0.001 0.000 0.286 712 I C -2.428 173.704 176.117 0.026 0.000 1.007 712 I CA -2.852 58.459 61.300 0.019 0.000 1.167 712 I CB 1.308 39.313 38.000 0.008 0.000 1.320 712 I HN 0.346 nan 8.210 nan 0.000 0.458 713 P HA 0.053 nan 4.420 nan 0.000 0.268 713 P C 0.807 178.119 177.300 0.020 0.000 1.208 713 P CA 0.073 63.187 63.100 0.023 0.000 0.777 713 P CB 0.888 32.599 31.700 0.019 0.000 0.875 714 A N 3.389 126.221 122.820 0.020 0.000 1.948 714 A HA -0.257 4.064 4.320 0.001 0.000 0.220 714 A C 2.083 179.675 177.584 0.014 0.000 1.177 714 A CA 1.985 54.033 52.037 0.017 0.000 0.636 714 A CB -1.104 17.906 19.000 0.016 0.000 0.815 714 A HN 0.594 nan 8.150 nan 0.000 0.449 715 K N -0.446 119.961 120.400 0.012 0.000 2.097 715 K HA -0.048 4.273 4.320 0.001 0.000 0.205 715 K C 1.646 178.252 176.600 0.010 0.000 1.050 715 K CA 1.363 57.656 56.287 0.010 0.000 0.938 715 K CB -0.167 32.339 32.500 0.009 0.000 0.718 715 K HN 0.246 nan 8.250 nan 0.000 0.442 716 V N 0.586 120.507 119.914 0.011 0.000 2.548 716 V HA -0.175 3.946 4.120 0.001 0.000 0.249 716 V C 2.134 178.235 176.094 0.011 0.000 1.055 716 V CA 1.207 63.513 62.300 0.011 0.000 1.065 716 V CB 0.071 31.901 31.823 0.011 0.000 0.681 716 V HN 0.143 nan 8.190 nan 0.000 0.462 717 V N -0.076 119.845 119.914 0.012 0.000 2.515 717 V HA -0.184 3.937 4.120 0.001 0.000 0.250 717 V C 2.518 178.619 176.094 0.010 0.000 1.058 717 V CA 1.805 64.112 62.300 0.012 0.000 1.064 717 V CB -0.738 31.094 31.823 0.014 0.000 0.675 717 V HN 0.475 nan 8.190 nan 0.000 0.461 718 R N -0.178 120.328 120.500 0.010 0.000 2.066 718 R HA -0.024 4.317 4.340 0.001 0.000 0.224 718 R C 2.261 178.566 176.300 0.007 0.000 1.122 718 R CA 1.288 57.393 56.100 0.008 0.000 0.974 718 R CB -0.095 30.209 30.300 0.008 0.000 0.871 718 R HN 0.582 nan 8.270 nan 0.000 0.435 719 E N -0.108 120.096 120.200 0.007 0.000 2.140 719 E HA -0.032 4.318 4.350 0.001 0.000 0.191 719 E C 1.887 178.491 176.600 0.006 0.000 0.973 719 E CA 0.685 57.089 56.400 0.006 0.000 0.829 719 E CB 0.401 30.105 29.700 0.006 0.000 0.781 719 E HN 0.047 nan 8.360 nan 0.000 0.466 720 V N 1.000 120.919 119.914 0.007 0.000 2.500 720 V HA -0.068 4.053 4.120 0.001 0.000 0.243 720 V C 1.934 178.033 176.094 0.008 0.000 1.039 720 V CA 1.056 63.361 62.300 0.008 0.000 1.053 720 V CB -0.044 31.784 31.823 0.009 0.000 0.695 720 V HN 0.199 nan 8.190 nan 0.000 0.463 721 L N -0.666 120.562 121.223 0.009 0.000 2.616 721 L HA 0.247 4.587 4.340 0.001 0.000 0.229 721 L C 0.665 177.539 176.870 0.007 0.000 1.110 721 L CA -0.021 54.825 54.840 0.009 0.000 0.884 721 L CB 0.067 42.133 42.059 0.011 0.000 1.115 721 L HN 0.192 nan 8.230 nan 0.000 0.481 722 K N 0.818 121.222 120.400 0.006 0.000 3.071 722 K HA -0.175 4.146 4.320 0.001 0.000 0.265 722 K C 0.100 176.703 176.600 0.005 0.000 1.060 722 K CA 0.950 57.240 56.287 0.005 0.000 0.767 722 K CB -2.236 30.266 32.500 0.003 0.000 1.241 722 K HN 0.453 nan 8.250 nan 0.000 0.486 723 T N -1.592 112.966 114.554 0.007 0.000 2.648 723 T HA 0.524 4.874 4.350 0.001 0.000 0.304 723 T C -1.004 173.702 174.700 0.009 0.000 1.312 723 T CA 0.216 62.321 62.100 0.008 0.000 1.023 723 T CB 1.600 70.473 68.868 0.008 0.000 1.612 723 T HN 0.220 nan 8.240 nan 0.000 0.487 724 T N -0.678 113.882 114.554 0.011 0.000 2.952 724 T HA 0.468 4.818 4.350 0.001 0.000 0.286 724 T C 1.181 175.891 174.700 0.016 0.000 1.024 724 T CA -0.351 61.757 62.100 0.013 0.000 1.029 724 T CB 0.974 69.849 68.868 0.012 0.000 1.094 724 T HN 0.479 nan 8.240 nan 0.000 0.515 725 T N 0.208 114.773 114.554 0.018 0.000 2.777 725 T HA -0.081 4.269 4.350 0.001 0.000 0.266 725 T C 1.723 176.437 174.700 0.024 0.000 1.040 725 T CA 1.548 63.662 62.100 0.024 0.000 1.141 725 T CB -0.377 68.507 68.868 0.028 0.000 0.868 725 T HN 0.818 nan 8.240 nan 0.000 0.444 726 E N 0.539 120.751 120.200 0.020 0.000 2.118 726 E HA -0.148 4.203 4.350 0.001 0.000 0.195 726 E C 2.287 178.898 176.600 0.018 0.000 0.992 726 E CA 1.051 57.462 56.400 0.019 0.000 0.804 726 E CB -0.126 29.583 29.700 0.015 0.000 0.741 726 E HN 0.489 nan 8.360 nan 0.000 0.458 727 A N 0.632 123.461 122.820 0.016 0.000 1.897 727 A HA -0.121 4.200 4.320 0.001 0.000 0.215 727 A C 2.138 179.732 177.584 0.017 0.000 1.181 727 A CA 1.019 53.065 52.037 0.014 0.000 0.620 727 A CB -0.277 18.730 19.000 0.011 0.000 0.821 727 A HN 0.220 nan 8.150 nan 0.000 0.443 728 M N -0.372 119.239 119.600 0.019 0.000 2.108 728 M HA -0.114 4.366 4.480 0.001 0.000 0.261 728 M C 2.176 178.492 176.300 0.026 0.000 1.066 728 M CA 1.478 56.791 55.300 0.021 0.000 1.107 728 M CB -1.095 31.517 32.600 0.021 0.000 1.356 728 M HN 0.422 nan 8.290 nan 0.000 0.406 729 I N -0.200 120.387 120.570 0.029 0.000 2.202 729 I HA -0.289 3.882 4.170 0.001 0.000 0.242 729 I C 2.498 178.633 176.117 0.030 0.000 1.091 729 I CA 1.337 62.657 61.300 0.034 0.000 1.368 729 I CB -0.445 37.576 38.000 0.036 0.000 1.058 729 I HN 0.379 nan 8.210 nan 0.000 0.410 730 E N 0.715 120.929 120.200 0.024 0.000 2.118 730 E HA -0.199 4.152 4.350 0.001 0.000 0.195 730 E C 2.224 178.837 176.600 0.022 0.000 0.992 730 E CA 1.390 57.803 56.400 0.021 0.000 0.804 730 E CB 0.189 29.899 29.700 0.017 0.000 0.741 730 E HN 0.287 nan 8.360 nan 0.000 0.458 731 V N 0.962 120.889 119.914 0.022 0.000 2.407 731 V HA -0.185 3.936 4.120 0.001 0.000 0.245 731 V C 2.179 178.290 176.094 0.028 0.000 1.041 731 V CA 1.855 64.168 62.300 0.021 0.000 1.040 731 V CB -0.726 31.107 31.823 0.017 0.000 0.671 731 V HN 0.341 nan 8.190 nan 0.000 0.455 732 N N 0.464 119.183 118.700 0.033 0.000 2.058 732 N HA -0.147 4.594 4.740 0.001 0.000 0.191 732 N C 1.715 177.255 175.510 0.049 0.000 1.037 732 N CA 1.727 54.803 53.050 0.042 0.000 0.848 732 N CB -0.230 38.283 38.487 0.043 0.000 1.021 732 N HN 0.426 nan 8.380 nan 0.000 0.422 733 I N 0.482 121.078 120.570 0.044 0.000 2.118 733 I HA -0.295 3.875 4.170 0.001 0.000 0.241 733 I C 1.542 177.687 176.117 0.046 0.000 1.070 733 I CA 1.175 62.502 61.300 0.045 0.000 1.327 733 I CB -0.326 37.695 38.000 0.035 0.000 1.034 733 I HN 0.333 nan 8.210 nan 0.000 0.405 734 N N 0.087 118.808 118.700 0.036 0.000 2.424 734 N HA -0.095 4.646 4.740 0.001 0.000 0.178 734 N C 1.641 177.168 175.510 0.029 0.000 1.060 734 N CA 0.568 53.636 53.050 0.030 0.000 0.901 734 N CB 0.324 38.824 38.487 0.021 0.000 0.979 734 N HN 0.454 nan 8.380 nan 0.000 0.451 735 K N 1.048 121.466 120.400 0.031 0.000 2.159 735 K HA 0.102 4.423 4.320 0.001 0.000 0.210 735 K C 1.143 177.765 176.600 0.037 0.000 1.026 735 K CA 0.321 56.623 56.287 0.024 0.000 0.959 735 K CB 0.171 32.683 32.500 0.019 0.000 0.890 735 K HN -0.134 nan 8.250 nan 0.000 0.459 736 N N 0.982 119.718 118.700 0.059 0.000 2.396 736 N HA -0.031 4.710 4.740 0.001 0.000 0.180 736 N C 1.683 177.310 175.510 0.194 0.000 1.028 736 N CA 0.787 53.892 53.050 0.093 0.000 0.893 736 N CB 0.137 38.682 38.487 0.096 0.000 0.967 736 N HN 0.249 nan 8.380 nan 0.000 0.440 737 L N -0.956 120.369 121.223 0.169 0.000 2.416 737 L HA 0.136 4.476 4.340 0.001 0.000 0.188 737 L C 2.031 179.013 176.870 0.186 0.000 1.145 737 L CA 0.254 55.230 54.840 0.227 0.000 0.826 737 L CB -0.673 41.451 42.059 0.108 0.000 1.064 737 L HN -0.180 nan 8.230 nan 0.000 0.490 738 V N 0.720 120.694 119.914 0.100 0.000 2.358 738 V HA -0.152 3.968 4.120 0.001 0.000 0.246 738 V C 2.543 178.665 176.094 0.048 0.000 1.047 738 V CA 2.070 64.412 62.300 0.069 0.000 1.035 738 V CB -1.270 30.578 31.823 0.043 0.000 0.658 738 V HN 0.597 nan 8.190 nan 0.000 0.452 739 G N -0.629 108.190 108.800 0.031 0.000 2.394 739 G HA2 -0.192 3.769 3.960 0.001 0.000 0.214 739 G HA3 -0.192 3.769 3.960 0.001 0.000 0.214 739 G C 1.830 176.708 174.900 -0.037 0.000 1.176 739 G CA 1.000 46.098 45.100 -0.002 0.000 0.786 739 G HN 0.497 nan 8.290 nan 0.000 0.533 740 S N 1.112 116.776 115.700 -0.060 0.000 2.383 740 S HA -0.044 4.426 4.470 0.001 0.000 0.229 740 S C 2.739 177.236 174.600 -0.173 0.000 1.030 740 S CA 1.201 59.280 58.200 -0.202 0.000 1.002 740 S CB -0.316 62.642 63.200 -0.404 0.000 0.829 740 S HN 0.582 nan 8.310 nan 0.000 0.467 741 A N 1.707 124.529 122.820 0.002 0.000 1.873 741 A HA -0.046 4.275 4.320 0.001 0.000 0.215 741 A C 2.038 179.623 177.584 0.001 0.000 1.186 741 A CA 1.363 53.435 52.037 0.058 0.000 0.616 741 A CB -0.473 18.603 19.000 0.126 0.000 0.823 741 A HN 0.370 nan 8.150 nan 0.000 0.442 742 M N -0.371 119.225 119.600 -0.006 0.000 2.374 742 M HA 0.033 4.514 4.480 0.001 0.000 0.264 742 M C 2.139 178.419 176.300 -0.033 0.000 1.067 742 M CA 1.106 56.398 55.300 -0.013 0.000 1.103 742 M CB -1.421 31.174 32.600 -0.009 0.000 1.402 742 M HN 0.473 nan 8.290 nan 0.000 0.444 743 A N -0.560 122.226 122.820 -0.058 0.000 2.218 743 A HA 0.435 4.755 4.320 0.001 0.000 0.209 743 A C 1.487 179.019 177.584 -0.087 0.000 1.168 743 A CA 0.742 52.735 52.037 -0.074 0.000 0.804 743 A CB -0.653 18.289 19.000 -0.096 0.000 0.834 743 A HN 0.602 nan 8.150 nan 0.000 0.482 744 G N -0.201 108.547 108.800 -0.085 0.000 2.289 744 G HA2 -0.157 3.803 3.960 0.001 0.000 0.280 744 G HA3 -0.157 3.803 3.960 0.001 0.000 0.280 744 G C 0.122 174.939 174.900 -0.137 0.000 1.089 744 G CA 0.481 45.531 45.100 -0.083 0.000 0.939 744 G HN 0.932 nan 8.290 nan 0.000 0.499 745 S N -0.374 115.192 115.700 -0.224 0.000 2.525 745 S HA 0.699 5.170 4.470 0.001 0.000 0.278 745 S C 0.575 174.961 174.600 -0.358 0.000 1.234 745 S CA -0.826 57.158 58.200 -0.359 0.000 1.058 745 S CB 0.301 63.144 63.200 -0.594 0.000 0.983 745 S HN 0.374 nan 8.310 nan 0.000 0.495 746 I N 4.501 124.874 120.570 -0.328 0.000 2.328 746 I HA 0.370 4.540 4.170 0.001 0.000 0.287 746 I C 1.350 177.108 176.117 -0.598 0.000 1.012 746 I CA 0.122 61.206 61.300 -0.359 0.000 1.195 746 I CB 0.098 37.968 38.000 -0.216 0.000 1.350 746 I HN 1.010 nan 8.210 nan 0.000 0.464 747 G N 4.881 113.084 108.800 -0.996 0.000 2.159 747 G HA2 -0.208 3.753 3.960 0.001 0.000 0.256 747 G HA3 -0.208 3.753 3.960 0.001 0.000 0.256 747 G C 0.768 175.244 174.900 -0.707 0.000 0.977 747 G CA 0.046 44.274 45.100 -1.453 0.000 0.652 747 G HN 0.951 nan 8.290 nan 0.000 0.531 748 G N -0.282 108.132 108.800 -0.643 0.000 4.486 748 G HA2 0.491 4.452 3.960 0.001 0.000 0.306 748 G HA3 0.491 4.452 3.960 0.001 0.000 0.306 748 G C 0.031 174.655 174.900 -0.460 0.000 1.331 748 G CA -0.508 44.331 45.100 -0.435 0.000 1.113 748 G HN 0.380 nan 8.290 nan 0.000 0.594 749 Y N 1.615 121.823 120.300 -0.154 0.000 2.903 749 Y HA 0.250 4.801 4.550 0.002 0.000 0.387 749 Y C 0.705 176.600 175.900 -0.009 0.000 1.189 749 Y CA -0.876 57.190 58.100 -0.058 0.000 1.856 749 Y CB -0.355 38.097 38.460 -0.013 0.000 1.917 749 Y HN 0.572 nan 8.280 nan 0.000 0.448 750 N N -1.978 116.749 118.700 0.046 0.000 2.825 750 N HA 0.669 5.409 4.740 0.001 0.000 0.253 750 N C 0.113 175.638 175.510 0.026 0.000 1.426 750 N CA -0.562 52.514 53.050 0.044 0.000 0.851 750 N CB 0.877 39.382 38.487 0.031 0.000 1.470 750 N HN -0.035 nan 8.380 nan 0.000 0.517 751 A N -0.017 122.836 122.820 0.055 0.000 1.844 751 A HA 0.042 4.363 4.320 0.001 0.000 0.212 751 A C 0.888 178.562 177.584 0.150 0.000 1.221 751 A CA 1.787 53.882 52.037 0.096 0.000 0.607 751 A CB -1.024 18.066 19.000 0.151 0.000 0.878 751 A HN 1.020 nan 8.150 nan 0.000 0.451 752 H N -4.573 114.483 119.070 -0.024 0.000 3.237 752 H HA 0.668 5.225 4.556 0.001 0.000 0.224 752 H C 0.738 176.046 175.328 -0.033 0.000 1.370 752 H CA 0.280 56.309 56.048 -0.031 0.000 1.112 752 H CB -0.246 29.500 29.762 -0.027 0.000 2.482 752 H HN 0.265 nan 8.280 nan 0.000 0.561 753 A N 1.260 123.982 122.820 -0.164 0.000 1.927 753 A HA -0.185 4.136 4.320 0.001 0.000 0.220 753 A C 2.590 180.080 177.584 -0.155 0.000 1.185 753 A CA 2.212 54.142 52.037 -0.179 0.000 0.639 753 A CB -1.084 17.860 19.000 -0.094 0.000 0.820 753 A HN 0.787 nan 8.150 nan 0.000 0.451 754 A N -0.035 122.723 122.820 -0.103 0.000 1.940 754 A HA -0.231 4.090 4.320 0.001 0.000 0.219 754 A C 1.942 179.477 177.584 -0.083 0.000 1.176 754 A CA 1.847 53.825 52.037 -0.100 0.000 0.631 754 A CB -0.659 18.300 19.000 -0.067 0.000 0.814 754 A HN 0.569 nan 8.150 nan 0.000 0.446 755 N N -0.114 118.567 118.700 -0.031 0.000 2.069 755 N HA -0.147 4.594 4.740 0.001 0.000 0.191 755 N C 1.505 176.998 175.510 -0.028 0.000 1.031 755 N CA 1.767 54.830 53.050 0.023 0.000 0.852 755 N CB -0.403 38.211 38.487 0.212 0.000 1.018 755 N HN 0.491 nan 8.380 nan 0.000 0.423 756 I N 0.130 120.642 120.570 -0.096 0.000 2.277 756 I HA -0.128 4.043 4.170 0.001 0.000 0.243 756 I C 2.230 178.295 176.117 -0.086 0.000 1.094 756 I CA 0.393 61.642 61.300 -0.085 0.000 1.393 756 I CB -0.427 37.496 38.000 -0.129 0.000 1.078 756 I HN -0.146 nan 8.210 nan 0.000 0.417 757 V N 0.423 120.243 119.914 -0.156 0.000 2.282 757 V HA -0.361 3.759 4.120 0.001 0.000 0.249 757 V C 2.486 178.397 176.094 -0.306 0.000 1.057 757 V CA 2.633 64.758 62.300 -0.292 0.000 1.032 757 V CB -1.182 30.389 31.823 -0.419 0.000 0.645 757 V HN 0.480 nan 8.190 nan 0.000 0.447 758 T N 0.098 114.536 114.554 -0.193 0.000 2.746 758 T HA -0.130 4.221 4.350 0.001 0.000 0.267 758 T C 2.036 176.747 174.700 0.018 0.000 1.039 758 T CA 1.594 63.639 62.100 -0.092 0.000 1.142 758 T CB -0.425 68.408 68.868 -0.058 0.000 0.866 758 T HN 0.585 nan 8.240 nan 0.000 0.444 759 A N 1.052 123.882 122.820 0.015 0.000 1.898 759 A HA 0.024 4.345 4.320 0.001 0.000 0.216 759 A C 2.283 179.910 177.584 0.073 0.000 1.181 759 A CA 1.113 53.176 52.037 0.042 0.000 0.620 759 A CB -0.741 18.277 19.000 0.030 0.000 0.819 759 A HN 0.513 nan 8.150 nan 0.000 0.442 760 I N -1.922 118.702 120.570 0.090 0.000 2.226 760 I HA -0.249 3.922 4.170 0.001 0.000 0.245 760 I C 2.341 178.574 176.117 0.194 0.000 1.100 760 I CA 1.192 62.566 61.300 0.124 0.000 1.374 760 I CB -0.382 37.692 38.000 0.124 0.000 1.057 760 I HN 0.330 nan 8.210 nan 0.000 0.413 761 Y N 0.751 121.044 120.300 -0.012 0.000 2.181 761 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 761 Y C 2.413 178.313 175.900 -0.000 0.000 1.146 761 Y CA 1.144 59.239 58.100 -0.008 0.000 1.164 761 Y CB -0.549 37.908 38.460 -0.005 0.000 0.982 761 Y HN 0.095 nan 8.280 nan 0.000 0.515 762 I N -0.963 119.704 120.570 0.162 0.000 2.252 762 I HA -0.275 3.896 4.170 0.001 0.000 0.245 762 I C 2.514 178.665 176.117 0.057 0.000 1.102 762 I CA 1.102 62.456 61.300 0.091 0.000 1.385 762 I CB -0.584 37.461 38.000 0.075 0.000 1.064 762 I HN 0.118 nan 8.210 nan 0.000 0.414 763 A N -0.448 122.405 122.820 0.056 0.000 1.933 763 A HA -0.201 4.120 4.320 0.001 0.000 0.218 763 A C 2.058 179.652 177.584 0.016 0.000 1.175 763 A CA 1.514 53.572 52.037 0.035 0.000 0.628 763 A CB -0.840 18.181 19.000 0.036 0.000 0.814 763 A HN 0.570 nan 8.150 nan 0.000 0.444 764 C N -1.079 118.223 119.300 0.004 0.000 2.884 764 C HA 0.517 4.977 4.460 0.001 0.000 0.287 764 C C 1.723 176.677 174.990 -0.060 0.000 1.310 764 C CA -0.119 58.880 59.018 -0.032 0.000 1.725 764 C CB -1.009 26.700 27.740 -0.051 0.000 2.060 764 C HN 1.065 nan 8.230 nan 0.000 0.618 765 G N 1.324 110.101 108.800 -0.038 0.000 2.160 765 G HA2 -0.186 3.774 3.960 0.001 0.000 0.251 765 G HA3 -0.186 3.774 3.960 0.001 0.000 0.251 765 G C 0.052 174.906 174.900 -0.077 0.000 1.008 765 G CA 0.073 45.150 45.100 -0.039 0.000 0.724 765 G HN 0.512 nan 8.290 nan 0.000 0.514 766 Q N 0.040 119.759 119.800 -0.135 0.000 2.308 766 Q HA 0.357 4.697 4.340 0.001 0.000 0.207 766 Q C -0.070 175.886 176.000 -0.073 0.000 1.035 766 Q CA -0.485 55.175 55.803 -0.239 0.000 1.008 766 Q CB 0.484 28.791 28.738 -0.718 0.000 1.168 766 Q HN 0.306 nan 8.270 nan 0.000 0.565 767 D N 0.004 120.380 120.400 -0.039 0.000 2.393 767 D HA 0.259 4.900 4.640 0.001 0.000 0.232 767 D C 0.282 176.702 176.300 0.199 0.000 1.192 767 D CA -0.127 53.914 54.000 0.067 0.000 0.882 767 D CB 0.816 41.648 40.800 0.054 0.000 1.038 767 D HN 0.514 nan 8.370 nan 0.000 0.499 768 A N 3.652 126.581 122.820 0.182 0.000 2.070 768 A HA -0.039 4.281 4.320 0.001 0.000 0.220 768 A C 2.039 179.695 177.584 0.119 0.000 1.159 768 A CA 1.490 53.647 52.037 0.201 0.000 0.656 768 A CB -0.157 18.918 19.000 0.124 0.000 0.800 768 A HN 0.596 nan 8.150 nan 0.000 0.453 769 A N -0.598 122.279 122.820 0.096 0.000 2.015 769 A HA -0.147 4.174 4.320 0.001 0.000 0.219 769 A C 1.918 179.541 177.584 0.065 0.000 1.163 769 A CA 1.254 53.328 52.037 0.062 0.000 0.646 769 A CB -0.429 18.603 19.000 0.052 0.000 0.806 769 A HN 0.638 nan 8.150 nan 0.000 0.448 770 Q N -0.397 119.471 119.800 0.114 0.000 2.541 770 Q HA -0.132 4.208 4.340 0.001 0.000 0.215 770 Q C 1.450 177.490 176.000 0.066 0.000 0.977 770 Q CA 0.613 56.490 55.803 0.124 0.000 0.934 770 Q CB -0.309 28.543 28.738 0.190 0.000 0.988 770 Q HN 0.725 nan 8.270 nan 0.000 0.521 771 N N 0.417 119.104 118.700 -0.023 0.000 2.258 771 N HA -0.159 4.582 4.740 0.001 0.000 0.187 771 N C 1.391 176.848 175.510 -0.088 0.000 1.012 771 N CA 0.905 53.859 53.050 -0.161 0.000 0.870 771 N CB -0.011 38.380 38.487 -0.160 0.000 0.977 771 N HN 0.028 nan 8.380 nan 0.000 0.434 772 V N -0.340 119.553 119.914 -0.035 0.000 2.231 772 V HA -0.200 3.920 4.120 0.001 0.000 0.248 772 V C 2.279 178.361 176.094 -0.021 0.000 1.054 772 V CA 2.211 64.495 62.300 -0.027 0.000 1.015 772 V CB -1.210 30.608 31.823 -0.008 0.000 0.638 772 V HN 0.556 nan 8.190 nan 0.000 0.444 773 G N -1.685 107.117 108.800 0.004 0.000 2.492 773 G HA2 -0.110 3.851 3.960 0.001 0.000 0.214 773 G HA3 -0.110 3.851 3.960 0.001 0.000 0.214 773 G C 1.742 176.661 174.900 0.032 0.000 1.147 773 G CA 0.792 45.907 45.100 0.026 0.000 0.809 773 G HN 0.493 nan 8.290 nan 0.000 0.533 774 S N 1.057 116.760 115.700 0.005 0.000 2.453 774 S HA -0.037 4.434 4.470 0.001 0.000 0.231 774 S C 2.428 176.996 174.600 -0.054 0.000 1.005 774 S CA 1.000 59.195 58.200 -0.009 0.000 0.949 774 S CB -0.011 63.165 63.200 -0.041 0.000 0.774 774 S HN 0.308 nan 8.310 nan 0.000 0.510 775 S N 1.883 117.535 115.700 -0.081 0.000 2.561 775 S HA 0.124 4.594 4.470 0.001 0.000 0.225 775 S C 0.417 175.013 174.600 -0.007 0.000 0.977 775 S CA -0.147 58.007 58.200 -0.076 0.000 0.926 775 S CB -0.233 62.907 63.200 -0.100 0.000 0.769 775 S HN 0.419 nan 8.310 nan 0.000 0.533 776 N N 1.782 120.513 118.700 0.052 0.000 2.359 776 N HA 0.121 4.862 4.740 0.001 0.000 0.261 776 N C -0.575 175.095 175.510 0.267 0.000 1.267 776 N CA 0.355 53.499 53.050 0.157 0.000 0.864 776 N CB 0.385 39.064 38.487 0.320 0.000 1.063 776 N HN 0.266 nan 8.380 nan 0.000 0.474 777 C N 3.746 123.226 119.300 0.300 0.000 3.199 777 C HA 0.539 5.000 4.460 0.001 0.000 0.392 777 C C -0.927 174.272 174.990 0.348 0.000 1.050 777 C CA -1.017 58.172 59.018 0.285 0.000 1.222 777 C CB 0.249 28.056 27.740 0.111 0.000 1.595 777 C HN 0.762 nan 8.230 nan 0.000 0.560 778 I N 4.924 125.727 120.570 0.388 0.000 2.406 778 I HA 0.585 4.756 4.170 0.001 0.000 0.290 778 I C -0.154 176.060 176.117 0.161 0.000 0.999 778 I CA 0.396 61.886 61.300 0.317 0.000 1.124 778 I CB 1.790 40.002 38.000 0.352 0.000 1.289 778 I HN 0.744 nan 8.210 nan 0.000 0.441 779 T N 8.342 122.973 114.554 0.129 0.000 2.758 779 T HA 0.539 4.890 4.350 0.001 0.000 0.285 779 T C -0.402 174.337 174.700 0.065 0.000 0.981 779 T CA -0.356 61.785 62.100 0.070 0.000 0.965 779 T CB 0.714 69.614 68.868 0.054 0.000 0.927 779 T HN 0.358 nan 8.240 nan 0.000 0.448 780 L N 4.076 125.325 121.223 0.044 0.000 2.346 780 L HA 0.656 4.997 4.340 0.001 0.000 0.276 780 L C -0.313 176.587 176.870 0.049 0.000 1.006 780 L CA -0.778 54.097 54.840 0.059 0.000 0.817 780 L CB 1.824 43.934 42.059 0.086 0.000 1.272 780 L HN 0.431 nan 8.230 nan 0.000 0.421 781 M N 3.557 123.198 119.600 0.068 0.000 2.326 781 M HA 0.481 4.962 4.480 0.001 0.000 0.306 781 M C -0.971 175.397 176.300 0.113 0.000 1.054 781 M CA -0.486 54.859 55.300 0.076 0.000 0.922 781 M CB 2.571 35.198 32.600 0.044 0.000 1.632 781 M HN 0.588 nan 8.290 nan 0.000 0.436 782 E N 1.436 121.738 120.200 0.169 0.000 2.446 782 E HA 0.810 5.161 4.350 0.001 0.000 0.276 782 E C -1.228 175.442 176.600 0.118 0.000 0.969 782 E CA -1.277 55.200 56.400 0.128 0.000 0.800 782 E CB 1.637 31.405 29.700 0.113 0.000 1.341 782 E HN 0.654 nan 8.360 nan 0.000 0.460 783 A N 0.876 123.736 122.820 0.066 0.000 2.425 783 A HA 0.486 4.807 4.320 0.001 0.000 0.242 783 A C -0.063 177.549 177.584 0.047 0.000 1.077 783 A CA 0.031 52.099 52.037 0.052 0.000 0.781 783 A CB 0.861 19.878 19.000 0.028 0.000 1.020 783 A HN 0.411 nan 8.150 nan 0.000 0.494 784 S N -0.760 114.969 115.700 0.049 0.000 2.607 784 S HA 0.778 5.249 4.470 0.001 0.000 0.273 784 S C -0.078 174.538 174.600 0.026 0.000 1.148 784 S CA 0.708 58.930 58.200 0.037 0.000 0.833 784 S CB 1.228 64.480 63.200 0.087 0.000 1.130 784 S HN 2.764 nan 8.310 nan 0.000 0.470 785 G N 2.776 111.585 108.800 0.015 0.000 2.796 785 G HA2 -0.117 3.844 3.960 0.001 0.000 0.571 785 G HA3 -0.117 3.844 3.960 0.001 0.000 0.571 785 G C -2.316 172.587 174.900 0.005 0.000 1.370 785 G CA -0.205 44.903 45.100 0.013 0.000 0.856 785 G HN 0.595 nan 8.290 nan 0.000 0.538 786 P HA -0.005 nan 4.420 nan 0.000 0.215 786 P C 1.765 179.067 177.300 0.003 0.000 1.157 786 P CA 2.745 65.847 63.100 0.002 0.000 0.868 786 P CB -0.085 31.616 31.700 0.003 0.000 0.788 787 T N -4.926 109.631 114.554 0.006 0.000 3.243 787 T HA 0.230 4.581 4.350 0.001 0.000 0.264 787 T C 0.400 175.105 174.700 0.008 0.000 1.000 787 T CA -0.565 61.539 62.100 0.006 0.000 0.901 787 T CB -1.153 67.719 68.868 0.006 0.000 1.083 787 T HN -0.101 nan 8.240 nan 0.000 0.559 788 N N 1.800 120.506 118.700 0.009 0.000 2.708 788 N HA -0.155 4.586 4.740 0.001 0.000 0.249 788 N C 0.477 175.999 175.510 0.018 0.000 1.097 788 N CA 1.101 54.159 53.050 0.013 0.000 0.710 788 N CB -0.924 37.568 38.487 0.009 0.000 1.032 788 N HN 0.747 nan 8.380 nan 0.000 0.551 789 E N -0.897 119.315 120.200 0.019 0.000 2.473 789 E HA 0.035 4.386 4.350 0.001 0.000 0.204 789 E C -0.449 176.167 176.600 0.027 0.000 0.994 789 E CA -0.128 56.284 56.400 0.021 0.000 0.945 789 E CB 0.397 30.107 29.700 0.016 0.000 0.990 789 E HN 0.302 nan 8.360 nan 0.000 0.493 790 D N 1.152 121.572 120.400 0.033 0.000 2.264 790 D HA 0.146 4.787 4.640 0.001 0.000 0.249 790 D C -0.370 175.966 176.300 0.060 0.000 1.070 790 D CA -0.369 53.656 54.000 0.042 0.000 0.912 790 D CB 1.674 42.502 40.800 0.046 0.000 1.193 790 D HN -0.056 nan 8.370 nan 0.000 0.427 791 L N 3.135 124.394 121.223 0.060 0.000 2.259 791 L HA 0.207 4.548 4.340 0.001 0.000 0.288 791 L C -1.176 175.752 176.870 0.097 0.000 1.051 791 L CA -0.679 54.202 54.840 0.068 0.000 0.824 791 L CB 0.122 42.203 42.059 0.036 0.000 1.206 791 L HN 0.238 nan 8.230 nan 0.000 0.429 792 Y N 5.897 126.203 120.300 0.010 0.000 2.335 792 Y HA 0.509 5.060 4.550 0.001 0.000 0.331 792 Y C -0.545 175.362 175.900 0.012 0.000 1.094 792 Y CA -0.186 57.920 58.100 0.010 0.000 1.253 792 Y CB 0.838 39.302 38.460 0.007 0.000 1.203 792 Y HN 0.653 nan 8.280 nan 0.000 0.508 793 I N 5.994 126.199 120.570 -0.609 0.000 2.647 793 I HA 0.579 4.749 4.170 0.001 0.000 0.295 793 I C -1.388 174.344 176.117 -0.641 0.000 1.078 793 I CA -0.365 60.664 61.300 -0.451 0.000 1.048 793 I CB 1.583 39.463 38.000 -0.200 0.000 1.239 793 I HN 0.746 nan 8.210 nan 0.000 0.421 794 S N 5.658 121.141 115.700 -0.362 0.000 2.540 794 S HA 0.641 5.112 4.470 0.001 0.000 0.275 794 S C -1.182 173.372 174.600 -0.077 0.000 1.123 794 S CA -0.716 57.355 58.200 -0.214 0.000 0.907 794 S CB 1.295 64.427 63.200 -0.113 0.000 1.081 794 S HN 0.664 nan 8.310 nan 0.000 0.476 795 C N 2.316 121.585 119.300 -0.052 0.000 2.382 795 C HA 0.860 5.321 4.460 0.001 0.000 0.327 795 C C 0.119 175.110 174.990 0.002 0.000 1.250 795 C CA -0.329 58.684 59.018 -0.009 0.000 1.707 795 C CB 1.107 28.837 27.740 -0.017 0.000 2.272 795 C HN 0.960 nan 8.230 nan 0.000 0.506 796 T N 4.494 119.064 114.554 0.028 0.000 2.809 796 T HA 0.529 4.880 4.350 0.001 0.000 0.284 796 T C -0.479 174.239 174.700 0.029 0.000 0.992 796 T CA -0.224 61.878 62.100 0.003 0.000 0.957 796 T CB 0.783 69.633 68.868 -0.030 0.000 0.942 796 T HN 0.567 nan 8.240 nan 0.000 0.439 797 M N 4.630 124.233 119.600 0.005 0.000 1.987 797 M HA 0.280 4.760 4.480 0.001 0.000 0.298 797 M C -2.188 174.109 176.300 -0.005 0.000 0.892 797 M CA -2.016 53.309 55.300 0.043 0.000 0.885 797 M CB 2.350 34.972 32.600 0.037 0.000 1.469 797 M HN 0.220 nan 8.290 nan 0.000 0.389 798 P HA -0.004 nan 4.420 nan 0.000 0.241 798 P C 0.154 177.436 177.300 -0.031 0.000 1.191 798 P CA 0.681 63.717 63.100 -0.107 0.000 0.771 798 P CB 0.249 31.781 31.700 -0.281 0.000 0.929 799 S N -1.450 114.269 115.700 0.032 0.000 2.539 799 S HA 0.314 4.785 4.470 0.001 0.000 0.185 799 S C -0.201 174.436 174.600 0.061 0.000 1.181 799 S CA -0.614 57.612 58.200 0.043 0.000 1.216 799 S CB -1.185 62.054 63.200 0.064 0.000 1.476 799 S HN -0.097 nan 8.310 nan 0.000 0.395 800 I N 2.372 122.976 120.570 0.057 0.000 2.406 800 I HA 0.154 4.325 4.170 0.001 0.000 0.293 800 I C 0.166 176.344 176.117 0.103 0.000 1.101 800 I CA 0.171 61.528 61.300 0.094 0.000 1.334 800 I CB 0.329 38.377 38.000 0.080 0.000 1.421 800 I HN 0.434 nan 8.210 nan 0.000 0.513 801 E N 7.412 127.703 120.200 0.152 0.000 2.130 801 E HA 0.634 4.985 4.350 0.001 0.000 0.284 801 E C -0.640 176.005 176.600 0.074 0.000 1.018 801 E CA -0.175 56.291 56.400 0.110 0.000 0.817 801 E CB 1.804 31.574 29.700 0.116 0.000 1.078 801 E HN 0.472 nan 8.360 nan 0.000 0.396 802 I N 1.577 122.134 120.570 -0.021 0.000 2.984 802 I HA 0.654 4.824 4.170 0.001 0.000 0.303 802 I C -1.010 175.038 176.117 -0.115 0.000 1.381 802 I CA -0.456 60.764 61.300 -0.132 0.000 0.988 802 I CB 2.170 40.109 38.000 -0.102 0.000 1.307 802 I HN 0.602 nan 8.210 nan 0.000 0.460 803 G N 0.843 109.551 108.800 -0.152 0.000 2.673 803 G HA2 0.448 4.408 3.960 0.001 0.000 0.292 803 G HA3 0.448 4.408 3.960 0.001 0.000 0.292 803 G C -0.353 174.478 174.900 -0.114 0.000 1.450 803 G CA 0.272 45.304 45.100 -0.113 0.000 0.837 803 G HN 0.622 nan 8.290 nan 0.000 0.505 804 T N -2.746 111.754 114.554 -0.090 0.000 3.040 804 T HA 0.438 4.789 4.350 0.001 0.000 0.266 804 T C 0.205 174.871 174.700 -0.055 0.000 1.005 804 T CA 0.144 62.200 62.100 -0.074 0.000 0.906 804 T CB 0.356 69.185 68.868 -0.066 0.000 1.082 804 T HN 0.577 nan 8.240 nan 0.000 0.531 805 V N 0.961 120.844 119.914 -0.052 0.000 2.735 805 V HA 0.830 4.951 4.120 0.001 0.000 0.310 805 V C 0.654 176.732 176.094 -0.026 0.000 1.061 805 V CA -0.054 62.227 62.300 -0.031 0.000 0.913 805 V CB 0.843 32.655 31.823 -0.018 0.000 1.005 805 V HN 0.873 nan 8.190 nan 0.000 0.428 806 G N 2.265 111.056 108.800 -0.016 0.000 2.712 806 G HA2 0.452 4.412 3.960 0.001 0.000 0.686 806 G HA3 0.452 4.412 3.960 0.001 0.000 0.686 806 G C 0.413 175.303 174.900 -0.017 0.000 1.321 806 G CA -0.186 44.908 45.100 -0.010 0.000 0.813 806 G HN 2.393 nan 8.290 nan 0.000 0.599 807 G N 0.003 108.798 108.800 -0.007 0.000 2.527 807 G HA2 0.202 4.163 3.960 0.001 0.000 0.268 807 G HA3 0.202 4.163 3.960 0.001 0.000 0.268 807 G C 1.921 176.819 174.900 -0.004 0.000 1.175 807 G CA 1.757 46.854 45.100 -0.005 0.000 0.962 807 G HN 2.501 nan 8.290 nan 0.000 0.560 808 G N -0.447 108.348 108.800 -0.007 0.000 2.509 808 G HA2 0.173 4.134 3.960 0.001 0.000 0.218 808 G HA3 0.173 4.134 3.960 0.001 0.000 0.218 808 G C 1.895 176.787 174.900 -0.014 0.000 1.124 808 G CA 2.420 47.519 45.100 -0.002 0.000 0.776 808 G HN 1.987 nan 8.290 nan 0.000 0.547 809 T N -1.599 112.938 114.554 -0.029 0.000 3.113 809 T HA -0.010 4.341 4.350 0.001 0.000 0.263 809 T C 1.856 176.541 174.700 -0.026 0.000 1.143 809 T CA 0.854 62.934 62.100 -0.034 0.000 1.090 809 T CB -0.207 68.632 68.868 -0.048 0.000 0.922 809 T HN 0.118 nan 8.240 nan 0.000 0.521 810 N N 0.922 119.611 118.700 -0.019 0.000 2.463 810 N HA 0.199 4.939 4.740 0.001 0.000 0.181 810 N C 0.358 175.851 175.510 -0.028 0.000 1.078 810 N CA 0.214 53.253 53.050 -0.019 0.000 0.902 810 N CB -0.136 38.343 38.487 -0.012 0.000 0.970 810 N HN 0.514 nan 8.380 nan 0.000 0.451 811 L N 0.773 121.980 121.223 -0.026 0.000 2.375 811 L HA 0.229 4.570 4.340 0.001 0.000 0.271 811 L C 1.721 178.561 176.870 -0.049 0.000 1.107 811 L CA -0.428 54.388 54.840 -0.042 0.000 0.806 811 L CB 1.224 43.280 42.059 -0.006 0.000 1.146 811 L HN -0.102 nan 8.230 nan 0.000 0.447 812 L N 1.894 123.068 121.223 -0.082 0.000 2.072 812 L HA -0.054 4.287 4.340 0.001 0.000 0.205 812 L C -0.435 176.405 176.870 -0.051 0.000 1.079 812 L CA 1.031 55.828 54.840 -0.072 0.000 0.752 812 L CB -1.377 40.622 42.059 -0.099 0.000 0.906 812 L HN 0.565 nan 8.230 nan 0.000 0.436 813 P HA -0.170 nan 4.420 nan 0.000 0.216 813 P C 1.401 178.696 177.300 -0.009 0.000 1.150 813 P CA 1.160 64.247 63.100 -0.020 0.000 0.837 813 P CB 0.089 31.788 31.700 -0.002 0.000 0.786 814 Q N -0.608 119.187 119.800 -0.007 0.000 2.119 814 Q HA -0.134 4.207 4.340 0.001 0.000 0.201 814 Q C 2.304 178.295 176.000 -0.016 0.000 0.972 814 Q CA 1.390 57.188 55.803 -0.007 0.000 0.847 814 Q CB -0.716 28.017 28.738 -0.007 0.000 0.903 814 Q HN 0.388 nan 8.270 nan 0.000 0.433 815 Q N -0.554 119.234 119.800 -0.021 0.000 2.170 815 Q HA -0.093 4.247 4.340 0.001 0.000 0.203 815 Q C 2.007 177.998 176.000 -0.014 0.000 0.976 815 Q CA 1.120 56.910 55.803 -0.021 0.000 0.858 815 Q CB -0.166 28.558 28.738 -0.025 0.000 0.907 815 Q HN 0.433 nan 8.270 nan 0.000 0.433 816 A N 0.157 122.969 122.820 -0.013 0.000 1.902 816 A HA -0.189 4.132 4.320 0.001 0.000 0.217 816 A C 2.260 179.845 177.584 0.002 0.000 1.181 816 A CA 1.236 53.269 52.037 -0.006 0.000 0.623 816 A CB -0.818 18.177 19.000 -0.008 0.000 0.818 816 A HN 0.474 nan 8.150 nan 0.000 0.443 817 C N -0.949 118.351 119.300 0.001 0.000 2.457 817 C HA 0.053 4.513 4.460 0.001 0.000 0.278 817 C C 2.599 177.592 174.990 0.005 0.000 1.309 817 C CA 0.794 59.817 59.018 0.007 0.000 1.735 817 C CB -1.409 26.335 27.740 0.007 0.000 1.992 817 C HN 0.620 nan 8.230 nan 0.000 0.493 818 L N 0.137 121.356 121.223 -0.006 0.000 2.141 818 L HA -0.185 4.155 4.340 0.001 0.000 0.209 818 L C 2.704 179.577 176.870 0.005 0.000 1.094 818 L CA 1.379 56.212 54.840 -0.011 0.000 0.763 818 L CB -0.612 41.432 42.059 -0.025 0.000 0.908 818 L HN 0.438 nan 8.230 nan 0.000 0.437 819 Q N -0.688 119.117 119.800 0.008 0.000 2.167 819 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 819 Q C 2.338 178.357 176.000 0.032 0.000 0.970 819 Q CA 1.256 57.069 55.803 0.016 0.000 0.855 819 Q CB -0.058 28.685 28.738 0.008 0.000 0.911 819 Q HN 0.504 nan 8.270 nan 0.000 0.438 820 M N 0.071 119.691 119.600 0.035 0.000 2.106 820 M HA -0.226 4.254 4.480 0.001 0.000 0.259 820 M C 1.779 178.135 176.300 0.093 0.000 1.068 820 M CA 1.526 56.857 55.300 0.052 0.000 1.100 820 M CB -0.186 32.443 32.600 0.048 0.000 1.351 820 M HN 0.220 nan 8.290 nan 0.000 0.404 821 L N -1.050 120.234 121.223 0.101 0.000 2.492 821 L HA 0.120 4.461 4.340 0.001 0.000 0.223 821 L C 1.306 178.300 176.870 0.207 0.000 1.132 821 L CA 0.348 55.297 54.840 0.181 0.000 0.850 821 L CB -0.419 41.670 42.059 0.049 0.000 0.966 821 L HN 0.636 nan 8.230 nan 0.000 0.454 822 G N 0.520 109.388 108.800 0.113 0.000 2.137 822 G HA2 -0.244 3.717 3.960 0.001 0.000 0.237 822 G HA3 -0.244 3.717 3.960 0.001 0.000 0.237 822 G C 0.536 175.476 174.900 0.066 0.000 1.002 822 G CA 0.300 45.455 45.100 0.092 0.000 0.702 822 G HN 0.336 nan 8.290 nan 0.000 0.515 823 V N -3.248 116.687 119.914 0.035 0.000 3.166 823 V HA 0.490 4.611 4.120 0.001 0.000 0.332 823 V C 0.683 176.769 176.094 -0.013 0.000 1.434 823 V CA 0.303 62.606 62.300 0.004 0.000 1.121 823 V CB 0.805 32.612 31.823 -0.025 0.000 1.062 823 V HN 0.414 nan 8.190 nan 0.000 0.489 824 Q N 1.888 121.685 119.800 -0.005 0.000 2.364 824 Q HA 0.461 4.802 4.340 0.001 0.000 0.267 824 Q C 0.833 176.824 176.000 -0.014 0.000 0.999 824 Q CA 1.772 57.567 55.803 -0.013 0.000 0.886 824 Q CB 1.119 29.852 28.738 -0.008 0.000 1.243 824 Q HN 1.104 nan 8.270 nan 0.000 0.415 825 G N 2.190 110.978 108.800 -0.020 0.000 2.697 825 G HA2 -0.203 3.758 3.960 0.001 0.000 0.240 825 G HA3 -0.203 3.758 3.960 0.001 0.000 0.240 825 G C -0.637 174.251 174.900 -0.020 0.000 1.346 825 G CA -0.250 44.841 45.100 -0.016 0.000 0.887 825 G HN 1.007 nan 8.290 nan 0.000 0.569 826 A N -1.197 121.617 122.820 -0.009 0.000 2.354 826 A HA 0.537 4.858 4.320 0.001 0.000 0.269 826 A C 0.785 178.365 177.584 -0.006 0.000 1.109 826 A CA 0.708 52.736 52.037 -0.014 0.000 0.800 826 A CB 0.778 19.790 19.000 0.021 0.000 1.045 826 A HN 2.298 nan 8.150 nan 0.000 0.489 827 C N 4.079 123.367 119.300 -0.020 0.000 2.256 827 C HA 0.392 4.853 4.460 0.001 0.000 0.333 827 C C 1.606 176.604 174.990 0.014 0.000 1.183 827 C CA -0.666 58.349 59.018 -0.005 0.000 1.692 827 C CB -1.329 26.401 27.740 -0.016 0.000 2.274 827 C HN 1.002 nan 8.230 nan 0.000 0.509 828 K N 2.786 123.203 120.400 0.028 0.000 2.057 828 K HA -0.089 4.232 4.320 0.001 0.000 0.206 828 K C 1.090 177.717 176.600 0.045 0.000 1.050 828 K CA 1.831 58.145 56.287 0.045 0.000 0.935 828 K CB -0.063 32.459 32.500 0.037 0.000 0.715 828 K HN 0.562 nan 8.250 nan 0.000 0.439 829 D N 0.465 120.884 120.400 0.032 0.000 2.224 829 D HA -0.068 4.572 4.640 0.001 0.000 0.205 829 D C 0.007 176.326 176.300 0.032 0.000 0.965 829 D CA 0.967 54.985 54.000 0.030 0.000 0.852 829 D CB -0.054 40.759 40.800 0.022 0.000 0.947 829 D HN 0.177 nan 8.370 nan 0.000 0.494 830 N N -0.053 118.663 118.700 0.026 0.000 2.685 830 N HA 0.169 4.910 4.740 0.001 0.000 0.252 830 N C -2.942 172.565 175.510 -0.006 0.000 1.261 830 N CA -1.492 51.568 53.050 0.017 0.000 0.768 830 N CB 1.322 39.815 38.487 0.010 0.000 1.304 830 N HN -0.280 nan 8.380 nan 0.000 0.536 831 P HA 0.211 nan 4.420 nan 0.000 0.261 831 P C 0.789 177.991 177.300 -0.164 0.000 1.203 831 P CA 0.839 63.878 63.100 -0.102 0.000 0.767 831 P CB 0.457 32.146 31.700 -0.019 0.000 0.785 832 G N 3.194 111.877 108.800 -0.196 0.000 2.201 832 G HA2 -0.243 3.717 3.960 0.001 0.000 0.212 832 G HA3 -0.243 3.717 3.960 0.001 0.000 0.212 832 G C 1.079 175.925 174.900 -0.091 0.000 0.994 832 G CA 0.310 45.315 45.100 -0.159 0.000 0.644 832 G HN 0.507 nan 8.290 nan 0.000 0.508 833 E N 1.285 121.446 120.200 -0.065 0.000 2.107 833 E HA 0.008 4.359 4.350 0.001 0.000 0.191 833 E C 2.198 178.777 176.600 -0.035 0.000 0.982 833 E CA 1.741 58.120 56.400 -0.036 0.000 0.809 833 E CB -0.285 29.406 29.700 -0.016 0.000 0.756 833 E HN 0.444 nan 8.360 nan 0.000 0.459 834 N N 0.229 118.903 118.700 -0.044 0.000 2.142 834 N HA -0.080 4.660 4.740 0.001 0.000 0.186 834 N C 1.528 177.002 175.510 -0.060 0.000 1.023 834 N CA 1.497 54.522 53.050 -0.041 0.000 0.852 834 N CB -0.498 37.965 38.487 -0.039 0.000 0.998 834 N HN 0.296 nan 8.380 nan 0.000 0.424 835 A N 1.193 123.969 122.820 -0.074 0.000 1.930 835 A HA -0.046 4.275 4.320 0.001 0.000 0.217 835 A C 2.244 179.788 177.584 -0.067 0.000 1.175 835 A CA 0.935 52.925 52.037 -0.079 0.000 0.627 835 A CB -0.306 18.640 19.000 -0.089 0.000 0.815 835 A HN 0.186 nan 8.150 nan 0.000 0.443 836 R N -1.133 119.332 120.500 -0.057 0.000 2.092 836 R HA -0.153 4.187 4.340 0.001 0.000 0.231 836 R C 2.467 178.737 176.300 -0.049 0.000 1.119 836 R CA 1.587 57.660 56.100 -0.045 0.000 0.970 836 R CB -0.192 30.088 30.300 -0.033 0.000 0.864 836 R HN 0.618 nan 8.270 nan 0.000 0.440 837 Q N 0.916 120.684 119.800 -0.053 0.000 2.079 837 Q HA -0.132 4.209 4.340 0.001 0.000 0.200 837 Q C 1.865 177.776 176.000 -0.148 0.000 0.974 837 Q CA 1.298 57.058 55.803 -0.072 0.000 0.840 837 Q CB -0.256 28.462 28.738 -0.033 0.000 0.898 837 Q HN 0.205 nan 8.270 nan 0.000 0.430 838 L N 0.243 121.388 121.223 -0.130 0.000 2.046 838 L HA 0.004 4.345 4.340 0.001 0.000 0.208 838 L C 2.113 178.917 176.870 -0.110 0.000 1.077 838 L CA 2.230 56.982 54.840 -0.146 0.000 0.747 838 L CB -1.272 40.719 42.059 -0.113 0.000 0.896 838 L HN 0.255 nan 8.230 nan 0.000 0.432 839 A N -0.343 122.435 122.820 -0.071 0.000 1.917 839 A HA -0.274 4.047 4.320 0.001 0.000 0.219 839 A C 2.417 179.972 177.584 -0.049 0.000 1.182 839 A CA 2.132 54.148 52.037 -0.035 0.000 0.633 839 A CB -0.578 18.409 19.000 -0.023 0.000 0.819 839 A HN 0.536 nan 8.150 nan 0.000 0.448 840 R N -0.816 119.639 120.500 -0.075 0.000 2.092 840 R HA 0.050 4.391 4.340 0.001 0.000 0.231 840 R C 1.962 178.192 176.300 -0.116 0.000 1.119 840 R CA 1.371 57.427 56.100 -0.074 0.000 0.970 840 R CB -0.418 29.847 30.300 -0.058 0.000 0.864 840 R HN 0.577 nan 8.270 nan 0.000 0.440 841 I N 0.072 120.512 120.570 -0.216 0.000 2.226 841 I HA -0.260 3.910 4.170 0.001 0.000 0.245 841 I C 2.156 178.191 176.117 -0.136 0.000 1.100 841 I CA 1.071 62.200 61.300 -0.285 0.000 1.374 841 I CB -0.192 37.517 38.000 -0.485 0.000 1.057 841 I HN -0.033 nan 8.210 nan 0.000 0.413 842 V N -0.009 119.855 119.914 -0.084 0.000 2.255 842 V HA -0.379 3.742 4.120 0.001 0.000 0.247 842 V C 2.575 178.648 176.094 -0.035 0.000 1.051 842 V CA 2.149 64.434 62.300 -0.025 0.000 1.018 842 V CB -0.564 31.286 31.823 0.044 0.000 0.641 842 V HN 0.654 nan 8.190 nan 0.000 0.445 843 C N 0.711 119.990 119.300 -0.034 0.000 2.425 843 C HA -0.044 4.417 4.460 0.001 0.000 0.277 843 C C 2.912 177.880 174.990 -0.036 0.000 1.280 843 C CA 0.901 59.901 59.018 -0.031 0.000 1.744 843 C CB -1.540 26.186 27.740 -0.023 0.000 1.989 843 C HN 0.661 nan 8.230 nan 0.000 0.491 844 G N -0.660 108.118 108.800 -0.038 0.000 2.403 844 G HA2 -0.116 3.845 3.960 0.001 0.000 0.216 844 G HA3 -0.116 3.845 3.960 0.001 0.000 0.216 844 G C 1.775 176.661 174.900 -0.024 0.000 1.154 844 G CA 1.496 46.581 45.100 -0.024 0.000 0.784 844 G HN 0.531 nan 8.290 nan 0.000 0.538 845 T N 0.915 115.449 114.554 -0.032 0.000 2.821 845 T HA -0.078 4.273 4.350 0.001 0.000 0.267 845 T C 2.536 177.205 174.700 -0.051 0.000 1.046 845 T CA 1.012 63.095 62.100 -0.028 0.000 1.139 845 T CB -0.193 68.659 68.868 -0.028 0.000 0.871 845 T HN 0.045 nan 8.240 nan 0.000 0.454 846 V N 1.774 121.646 119.914 -0.069 0.000 2.332 846 V HA -0.227 3.894 4.120 0.001 0.000 0.248 846 V C 2.435 178.472 176.094 -0.095 0.000 1.055 846 V CA 1.921 64.157 62.300 -0.107 0.000 1.038 846 V CB -0.569 31.199 31.823 -0.091 0.000 0.651 846 V HN 0.500 nan 8.190 nan 0.000 0.450 847 M N -0.282 119.282 119.600 -0.060 0.000 2.175 847 M HA -0.138 4.343 4.480 0.001 0.000 0.264 847 M C 2.137 178.415 176.300 -0.036 0.000 1.063 847 M CA 2.074 57.344 55.300 -0.050 0.000 1.119 847 M CB -0.261 32.309 32.600 -0.050 0.000 1.377 847 M HN 0.346 nan 8.290 nan 0.000 0.415 848 A N 0.124 122.929 122.820 -0.025 0.000 1.902 848 A HA -0.056 4.265 4.320 0.001 0.000 0.217 848 A C 2.255 179.845 177.584 0.010 0.000 1.181 848 A CA 1.807 53.841 52.037 -0.004 0.000 0.623 848 A CB -1.629 17.375 19.000 0.006 0.000 0.818 848 A HN 0.631 nan 8.150 nan 0.000 0.443 849 G N -0.479 108.310 108.800 -0.017 0.000 2.418 849 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 849 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 849 G C 1.388 176.346 174.900 0.096 0.000 1.158 849 G CA 0.961 46.066 45.100 0.009 0.000 0.771 849 G HN 0.495 nan 8.290 nan 0.000 0.545 850 E N 0.333 120.528 120.200 -0.009 0.000 2.110 850 E HA -0.021 4.330 4.350 0.001 0.000 0.193 850 E C 2.649 179.286 176.600 0.063 0.000 0.988 850 E CA 0.297 56.725 56.400 0.046 0.000 0.804 850 E CB -0.294 29.405 29.700 -0.001 0.000 0.745 850 E HN 0.419 nan 8.360 nan 0.000 0.458 851 L N 0.521 121.764 121.223 0.034 0.000 1.994 851 L HA -0.199 4.142 4.340 0.001 0.000 0.208 851 L C 2.730 179.624 176.870 0.040 0.000 1.071 851 L CA 1.320 56.175 54.840 0.026 0.000 0.745 851 L CB -0.387 41.678 42.059 0.010 0.000 0.892 851 L HN 0.113 nan 8.230 nan 0.000 0.431 852 S N -0.215 115.519 115.700 0.057 0.000 2.338 852 S HA -0.196 4.275 4.470 0.001 0.000 0.218 852 S C 1.894 176.519 174.600 0.042 0.000 1.032 852 S CA 1.485 59.714 58.200 0.050 0.000 0.999 852 S CB -0.306 62.929 63.200 0.058 0.000 0.905 852 S HN 0.286 nan 8.310 nan 0.000 0.439 853 L N 1.743 123.010 121.223 0.072 0.000 2.042 853 L HA 0.003 4.344 4.340 0.001 0.000 0.210 853 L C 2.241 179.117 176.870 0.009 0.000 1.076 853 L CA 1.948 56.785 54.840 -0.006 0.000 0.749 853 L CB -0.710 41.286 42.059 -0.105 0.000 0.893 853 L HN 0.316 nan 8.230 nan 0.000 0.432 854 M N -0.681 118.945 119.600 0.044 0.000 2.213 854 M HA -0.109 4.372 4.480 0.001 0.000 0.263 854 M C 2.384 178.694 176.300 0.017 0.000 1.062 854 M CA 1.588 56.906 55.300 0.030 0.000 1.105 854 M CB -1.622 31.001 32.600 0.038 0.000 1.385 854 M HN 0.468 nan 8.290 nan 0.000 0.417 855 A N 0.323 123.153 122.820 0.017 0.000 1.877 855 A HA -0.005 4.315 4.320 0.001 0.000 0.216 855 A C 2.431 180.017 177.584 0.003 0.000 1.186 855 A CA 2.091 54.134 52.037 0.010 0.000 0.620 855 A CB -0.897 18.110 19.000 0.012 0.000 0.822 855 A HN 0.469 nan 8.150 nan 0.000 0.443 856 A N -0.429 122.389 122.820 -0.003 0.000 1.972 856 A HA -0.001 4.320 4.320 0.001 0.000 0.219 856 A C 2.132 179.708 177.584 -0.014 0.000 1.169 856 A CA 1.457 53.486 52.037 -0.012 0.000 0.635 856 A CB -0.541 18.444 19.000 -0.025 0.000 0.810 856 A HN 0.478 nan 8.150 nan 0.000 0.446 857 L N -1.094 120.122 121.223 -0.012 0.000 2.156 857 L HA -0.098 4.242 4.340 0.001 0.000 0.208 857 L C 3.012 179.880 176.870 -0.004 0.000 1.095 857 L CA 0.854 55.688 54.840 -0.011 0.000 0.770 857 L CB -0.458 41.596 42.059 -0.009 0.000 0.914 857 L HN 0.412 nan 8.230 nan 0.000 0.439 858 A N 0.104 122.925 122.820 0.001 0.000 1.929 858 A HA -0.056 4.265 4.320 0.001 0.000 0.216 858 A C 2.461 180.046 177.584 0.002 0.000 1.176 858 A CA 1.473 53.512 52.037 0.004 0.000 0.628 858 A CB -0.538 18.467 19.000 0.008 0.000 0.816 858 A HN 0.357 nan 8.150 nan 0.000 0.444 859 A N -1.093 121.727 122.820 0.000 0.000 2.066 859 A HA 0.422 4.743 4.320 0.001 0.000 0.218 859 A C 1.685 179.267 177.584 -0.003 0.000 1.157 859 A CA 1.371 53.408 52.037 -0.001 0.000 0.670 859 A CB -1.260 17.739 19.000 -0.001 0.000 0.804 859 A HN 2.062 nan 8.150 nan 0.000 0.453 860 G N 0.000 108.797 108.800 -0.005 0.000 5.446 860 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 860 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 860 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925