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 1dq8_1_A DATA FIRST_RESID 439 DATA SEQUENCE PREPRPNEEC LQIXXXXXXX XKFLSDAEII QLVNAKHIPA YKLETLIETH DATA SEQUENCE ERGVSIRRQL LSKKLSEPSS LQYLPYRDYN YSLVMGACCE NVIGYMPIPV DATA SEQUENCE GVAGPLCLDE KEFQVPMATT EGCLVASTNR GCRAIGLGGG ASSRVLADGM DATA SEQUENCE TRGPVVRLPR ACDSAEVKAW LETSEGFAVI KEAFDSTSRF ARLQKLHTSI DATA SEQUENCE AGRNLYIRFQ SRSGDAMGMN MISKGTEKAL SKLHEYFPEM QILAVSGNYC DATA SEQUENCE TDKKPAAINW IEGRGKSVVC EAVIPAKVVR EVLKTTTEAM IEVNINKNLV DATA SEQUENCE GSAMAGSIGG YNAHAANIVT AIYIACGQDA AQNVGSSNCI TLMEASGPTN DATA SEQUENCE EDLYISCTMP SIEIGTVGGG TNLLPQQACL QMLGVQGACK DNPGENARQL DATA SEQUENCE ARIVCGTVMA GELSLMAALA AGHLV 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 439 P HA 0.000 nan 4.420 nan 0.000 0.216 439 P C 0.000 177.296 177.300 -0.006 0.000 1.155 439 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 439 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 440 R N 0.894 121.391 120.500 -0.005 0.000 2.346 440 R HA 0.839 5.181 4.340 0.004 0.000 0.311 440 R C -0.711 175.587 176.300 -0.003 0.000 0.983 440 R CA -0.393 55.705 56.100 -0.003 0.000 0.880 440 R CB 1.492 31.791 30.300 -0.003 0.000 1.100 440 R HN -0.219 nan 8.270 nan 0.000 0.453 441 E N 2.702 122.900 120.200 -0.003 0.000 3.329 441 E HA 0.061 4.414 4.350 0.004 0.000 0.337 441 E C -2.687 173.912 176.600 -0.003 0.000 1.105 441 E CA -0.984 55.414 56.400 -0.003 0.000 0.644 441 E CB 0.722 30.420 29.700 -0.003 0.000 1.235 441 E HN 0.647 nan 8.360 nan 0.000 0.483 442 P HA -0.136 nan 4.420 nan 0.000 0.252 442 P C -0.031 177.268 177.300 -0.002 0.000 1.126 442 P CA 0.836 63.934 63.100 -0.003 0.000 0.777 442 P CB 0.334 32.031 31.700 -0.006 0.000 0.711 443 R N 4.876 125.377 120.500 0.001 0.000 2.560 443 R HA 0.325 4.667 4.340 0.004 0.000 0.270 443 R C -2.032 174.269 176.300 0.002 0.000 1.074 443 R CA -1.730 54.371 56.100 0.002 0.000 1.140 443 R CB -0.223 30.081 30.300 0.007 0.000 1.073 443 R HN 0.301 nan 8.270 nan 0.000 0.527 444 P HA -0.018 nan 4.420 nan 0.000 0.268 444 P C -0.105 177.195 177.300 0.001 0.000 1.208 444 P CA -0.082 63.018 63.100 0.000 0.000 0.777 444 P CB 0.539 32.239 31.700 0.001 0.000 0.875 445 N N 1.548 120.247 118.700 -0.002 0.000 2.094 445 N HA -0.208 4.535 4.740 0.004 0.000 0.191 445 N C 1.533 177.042 175.510 -0.002 0.000 1.023 445 N CA 1.323 54.370 53.050 -0.004 0.000 0.857 445 N CB -0.467 38.015 38.487 -0.008 0.000 1.013 445 N HN 0.626 nan 8.380 nan 0.000 0.426 446 E N 0.901 121.101 120.200 -0.000 0.000 2.058 446 E HA -0.202 4.150 4.350 0.004 0.000 0.194 446 E C 1.317 177.920 176.600 0.005 0.000 0.997 446 E CA 1.278 57.678 56.400 0.001 0.000 0.801 446 E CB 0.052 29.753 29.700 0.002 0.000 0.746 446 E HN 0.369 nan 8.360 nan 0.000 0.450 447 E N -0.485 119.719 120.200 0.008 0.000 2.152 447 E HA -0.110 4.242 4.350 0.004 0.000 0.192 447 E C 1.961 178.575 176.600 0.024 0.000 0.983 447 E CA 0.886 57.295 56.400 0.015 0.000 0.818 447 E CB -0.041 29.667 29.700 0.014 0.000 0.758 447 E HN 0.291 nan 8.360 nan 0.000 0.467 448 C N 0.872 120.183 119.300 0.018 0.000 2.430 448 C HA -0.044 4.418 4.460 0.004 0.000 0.288 448 C C 0.839 175.843 174.990 0.024 0.000 1.448 448 C CA -0.122 58.911 59.018 0.025 0.000 1.784 448 C CB -1.098 26.649 27.740 0.012 0.000 1.776 448 C HN 0.321 nan 8.230 nan 0.000 0.547 449 L N 3.170 124.400 121.223 0.011 0.000 2.774 449 L HA -0.062 4.280 4.340 0.004 0.000 0.279 449 L C 1.814 178.685 176.870 0.002 0.000 1.137 449 L CA 0.188 55.023 54.840 -0.008 0.000 1.021 449 L CB -0.350 41.702 42.059 -0.013 0.000 1.366 449 L HN 0.586 nan 8.230 nan 0.000 0.471 450 Q N 5.125 124.910 119.800 -0.025 0.000 1.549 450 Q HA -0.206 4.137 4.340 0.004 0.000 0.504 450 Q C 1.022 176.914 176.000 -0.179 0.000 1.004 450 Q CA 1.257 57.023 55.803 -0.063 0.000 0.880 450 Q CB -0.455 28.121 28.738 -0.270 0.000 0.946 450 Q HN 0.669 nan 8.270 nan 0.000 0.377 461 F N 4.472 124.416 119.950 -0.010 0.000 2.533 461 F HA 0.179 4.709 4.527 0.005 0.000 0.378 461 F C 0.782 176.574 175.800 -0.014 0.000 1.070 461 F CA 0.471 58.463 58.000 -0.013 0.000 1.172 461 F CB -0.146 38.844 39.000 -0.016 0.000 1.085 461 F HN 0.124 nan 8.300 nan 0.000 0.552 462 L N 1.043 122.337 121.223 0.117 0.000 0.598 462 L HA -0.276 4.067 4.340 0.004 0.000 0.356 462 L C 0.172 177.065 176.870 0.039 0.000 1.008 462 L CA 0.461 55.345 54.840 0.073 0.000 1.223 462 L CB -1.089 41.024 42.059 0.089 0.000 0.045 462 L HN 0.668 nan 8.230 nan 0.000 0.093 463 S N -1.659 114.056 115.700 0.024 0.000 2.690 463 S HA 0.479 4.952 4.470 0.004 0.000 0.291 463 S C 0.395 175.001 174.600 0.010 0.000 1.138 463 S CA -0.302 57.906 58.200 0.013 0.000 1.013 463 S CB 1.893 65.097 63.200 0.005 0.000 1.053 463 S HN 0.601 nan 8.310 nan 0.000 0.539 464 D N 1.559 121.962 120.400 0.005 0.000 2.104 464 D HA -0.077 4.565 4.640 0.004 0.000 0.194 464 D C 2.247 178.540 176.300 -0.011 0.000 0.994 464 D CA 2.034 56.032 54.000 -0.003 0.000 0.830 464 D CB -0.967 39.830 40.800 -0.006 0.000 0.959 464 D HN 0.728 nan 8.370 nan 0.000 0.452 465 A N 0.953 123.767 122.820 -0.010 0.000 1.948 465 A HA -0.257 4.065 4.320 0.004 0.000 0.220 465 A C 2.051 179.626 177.584 -0.015 0.000 1.177 465 A CA 1.810 53.839 52.037 -0.014 0.000 0.636 465 A CB -0.561 18.432 19.000 -0.010 0.000 0.815 465 A HN 0.293 nan 8.150 nan 0.000 0.449 466 E N -0.514 119.681 120.200 -0.008 0.000 2.107 466 E HA -0.071 4.281 4.350 0.004 0.000 0.191 466 E C 1.889 178.481 176.600 -0.013 0.000 0.982 466 E CA 1.018 57.414 56.400 -0.006 0.000 0.809 466 E CB -0.252 29.452 29.700 0.006 0.000 0.756 466 E HN 0.713 nan 8.360 nan 0.000 0.459 467 I N 1.166 121.729 120.570 -0.012 0.000 2.252 467 I HA -0.255 3.918 4.170 0.004 0.000 0.245 467 I C 2.371 178.463 176.117 -0.041 0.000 1.102 467 I CA 1.010 62.296 61.300 -0.023 0.000 1.385 467 I CB -0.217 37.772 38.000 -0.018 0.000 1.064 467 I HN 0.094 nan 8.210 nan 0.000 0.414 468 I N 0.354 120.900 120.570 -0.040 0.000 2.226 468 I HA -0.339 3.833 4.170 0.004 0.000 0.245 468 I C 2.727 178.809 176.117 -0.058 0.000 1.100 468 I CA 1.502 62.771 61.300 -0.052 0.000 1.374 468 I CB -0.433 37.541 38.000 -0.044 0.000 1.057 468 I HN 0.370 nan 8.210 nan 0.000 0.413 469 Q N 1.178 120.951 119.800 -0.045 0.000 2.084 469 Q HA -0.212 4.130 4.340 0.004 0.000 0.202 469 Q C 2.422 178.389 176.000 -0.055 0.000 0.978 469 Q CA 1.580 57.357 55.803 -0.044 0.000 0.844 469 Q CB -0.020 28.701 28.738 -0.028 0.000 0.898 469 Q HN 0.510 nan 8.270 nan 0.000 0.426 470 L N -0.191 121.002 121.223 -0.050 0.000 2.046 470 L HA -0.197 4.146 4.340 0.004 0.000 0.208 470 L C 2.440 179.259 176.870 -0.086 0.000 1.077 470 L CA 0.861 55.667 54.840 -0.055 0.000 0.747 470 L CB -0.352 41.680 42.059 -0.045 0.000 0.896 470 L HN 0.160 nan 8.230 nan 0.000 0.432 471 V N 0.145 119.999 119.914 -0.100 0.000 2.295 471 V HA -0.284 3.838 4.120 0.004 0.000 0.246 471 V C 2.213 178.179 176.094 -0.214 0.000 1.049 471 V CA 1.872 64.089 62.300 -0.139 0.000 1.024 471 V CB -0.620 31.131 31.823 -0.120 0.000 0.648 471 V HN 0.507 nan 8.190 nan 0.000 0.447 472 N N 0.307 118.897 118.700 -0.185 0.000 2.135 472 N HA -0.067 4.675 4.740 0.004 0.000 0.186 472 N C 1.897 177.249 175.510 -0.263 0.000 1.027 472 N CA 1.601 54.511 53.050 -0.233 0.000 0.849 472 N CB -0.545 37.865 38.487 -0.128 0.000 1.002 472 N HN 0.470 nan 8.380 nan 0.000 0.425 473 A N 2.468 125.205 122.820 -0.138 0.000 1.834 473 A HA -0.132 4.190 4.320 0.004 0.000 0.216 473 A C 1.343 178.909 177.584 -0.030 0.000 1.203 473 A CA 1.185 53.185 52.037 -0.060 0.000 0.621 473 A CB -0.401 18.579 19.000 -0.033 0.000 0.841 473 A HN 0.227 nan 8.150 nan 0.000 0.446 474 K N -1.214 119.157 120.400 -0.047 0.000 2.318 474 K HA 0.356 4.678 4.320 0.004 0.000 0.243 474 K C -0.822 175.748 176.600 -0.050 0.000 1.047 474 K CA -0.293 56.011 56.287 0.029 0.000 0.937 474 K CB 0.094 32.592 32.500 -0.004 0.000 1.225 474 K HN 0.418 nan 8.250 nan 0.000 0.506 475 H N 0.294 119.340 119.070 -0.040 0.000 2.360 475 H HA 0.265 4.818 4.556 -0.004 0.000 0.233 475 H C -1.073 174.210 175.328 -0.074 0.000 1.473 475 H CA -0.343 55.677 56.048 -0.047 0.000 1.352 475 H CB -0.409 29.334 29.762 -0.032 0.000 1.493 475 H HN 0.201 nan 8.280 nan 0.000 0.533 476 I N 3.224 123.737 120.570 -0.095 0.000 2.294 476 I HA 0.179 4.351 4.170 0.004 0.000 0.295 476 I C -1.996 174.006 176.117 -0.193 0.000 1.098 476 I CA -2.035 59.183 61.300 -0.137 0.000 1.277 476 I CB 0.345 38.266 38.000 -0.132 0.000 1.434 476 I HN 0.252 nan 8.210 nan 0.000 0.498 477 P HA 0.037 nan 4.420 nan 0.000 0.267 477 P C 0.702 177.792 177.300 -0.349 0.000 1.200 477 P CA -0.070 62.853 63.100 -0.296 0.000 0.772 477 P CB 0.858 32.294 31.700 -0.439 0.000 0.855 478 A N 3.246 125.973 122.820 -0.156 0.000 1.997 478 A HA -0.250 4.072 4.320 0.004 0.000 0.221 478 A C 1.752 179.304 177.584 -0.053 0.000 1.172 478 A CA 2.033 54.018 52.037 -0.086 0.000 0.645 478 A CB -1.806 17.184 19.000 -0.016 0.000 0.813 478 A HN 0.786 nan 8.150 nan 0.000 0.454 479 Y N -1.679 118.614 120.300 -0.012 0.000 2.574 479 Y HA 0.115 4.671 4.550 0.010 0.000 0.294 479 Y C 1.489 177.389 175.900 -0.001 0.000 1.142 479 Y CA 1.030 59.127 58.100 -0.004 0.000 1.314 479 Y CB -0.064 38.398 38.460 0.004 0.000 0.991 479 Y HN 0.063 nan 8.280 nan 0.000 0.555 480 K N 0.803 121.080 120.400 -0.205 0.000 2.374 480 K HA 0.205 4.528 4.320 0.004 0.000 0.196 480 K C 1.574 178.134 176.600 -0.067 0.000 1.023 480 K CA 0.039 56.257 56.287 -0.114 0.000 1.103 480 K CB 0.069 32.436 32.500 -0.221 0.000 0.848 480 K HN 0.475 nan 8.250 nan 0.000 0.528 481 L N 0.999 122.186 121.223 -0.061 0.000 2.021 481 L HA -0.263 4.079 4.340 0.004 0.000 0.215 481 L C 1.752 178.601 176.870 -0.034 0.000 1.074 481 L CA 1.578 56.388 54.840 -0.050 0.000 0.760 481 L CB -0.354 41.677 42.059 -0.047 0.000 0.889 481 L HN 0.133 nan 8.230 nan 0.000 0.433 482 E N -0.750 119.448 120.200 -0.003 0.000 2.331 482 E HA -0.168 4.184 4.350 0.004 0.000 0.199 482 E C 1.998 178.574 176.600 -0.041 0.000 1.008 482 E CA 1.351 57.746 56.400 -0.007 0.000 0.843 482 E CB -0.204 29.553 29.700 0.095 0.000 0.761 482 E HN 0.420 nan 8.360 nan 0.000 0.507 483 T N 0.428 114.967 114.554 -0.026 0.000 2.701 483 T HA -0.088 4.264 4.350 0.004 0.000 0.263 483 T C 1.774 176.437 174.700 -0.062 0.000 1.040 483 T CA 1.133 63.211 62.100 -0.036 0.000 1.147 483 T CB -0.177 68.672 68.868 -0.031 0.000 0.865 483 T HN 0.117 nan 8.240 nan 0.000 0.426 484 L N 0.563 121.745 121.223 -0.069 0.000 2.023 484 L HA 0.093 4.436 4.340 0.004 0.000 0.205 484 L C 0.790 177.616 176.870 -0.073 0.000 1.073 484 L CA 0.363 55.152 54.840 -0.085 0.000 0.745 484 L CB -0.755 41.254 42.059 -0.082 0.000 0.900 484 L HN 0.192 nan 8.230 nan 0.000 0.435 485 I N 2.178 122.715 120.570 -0.055 0.000 2.683 485 I HA -0.079 4.094 4.170 0.004 0.000 0.286 485 I C 1.689 177.778 176.117 -0.047 0.000 1.175 485 I CA 0.201 61.481 61.300 -0.033 0.000 1.429 485 I CB 0.380 38.363 38.000 -0.028 0.000 1.371 485 I HN 0.392 nan 8.210 nan 0.000 0.569 486 E N 4.006 124.206 120.200 0.000 0.000 2.160 486 E HA -0.152 4.200 4.350 0.004 0.000 0.195 486 E C 0.629 177.204 176.600 -0.043 0.000 0.991 486 E CA 0.958 57.360 56.400 0.003 0.000 0.810 486 E CB -0.554 29.184 29.700 0.063 0.000 0.742 486 E HN 0.723 nan 8.360 nan 0.000 0.466 487 T N -2.597 111.936 114.554 -0.035 0.000 2.907 487 T HA 0.434 4.786 4.350 0.004 0.000 0.292 487 T C 0.327 175.005 174.700 -0.037 0.000 1.043 487 T CA -0.704 61.379 62.100 -0.028 0.000 1.003 487 T CB 1.502 70.406 68.868 0.061 0.000 1.084 487 T HN -0.061 nan 8.240 nan 0.000 0.483 488 H N 0.240 119.362 119.070 0.087 0.000 2.357 488 H HA 0.021 4.578 4.556 0.002 0.000 0.301 488 H C 2.174 177.513 175.328 0.019 0.000 1.082 488 H CA 1.918 58.009 56.048 0.071 0.000 1.342 488 H CB 0.252 30.112 29.762 0.164 0.000 1.389 488 H HN 0.838 nan 8.280 nan 0.000 0.511 489 E N 0.951 121.302 120.200 0.252 0.000 2.110 489 E HA -0.223 4.129 4.350 0.004 0.000 0.193 489 E C 2.297 178.994 176.600 0.162 0.000 0.988 489 E CA 0.751 57.291 56.400 0.233 0.000 0.804 489 E CB 0.079 29.970 29.700 0.320 0.000 0.745 489 E HN 0.342 nan 8.360 nan 0.000 0.458 490 R N -0.482 120.085 120.500 0.112 0.000 2.115 490 R HA -0.061 4.281 4.340 0.004 0.000 0.226 490 R C 2.304 178.611 176.300 0.011 0.000 1.100 490 R CA 1.165 57.307 56.100 0.071 0.000 0.980 490 R CB -0.304 30.030 30.300 0.056 0.000 0.875 490 R HN 0.215 nan 8.270 nan 0.000 0.445 491 G N -0.010 108.787 108.800 -0.005 0.000 2.422 491 G HA2 -0.191 3.771 3.960 0.004 0.000 0.218 491 G HA3 -0.191 3.771 3.960 0.004 0.000 0.218 491 G C 1.343 176.197 174.900 -0.077 0.000 1.146 491 G CA 0.749 45.828 45.100 -0.036 0.000 0.769 491 G HN 0.196 nan 8.290 nan 0.000 0.547 492 V N 0.757 120.601 119.914 -0.117 0.000 2.307 492 V HA -0.171 3.951 4.120 0.004 0.000 0.245 492 V C 3.029 178.970 176.094 -0.256 0.000 1.045 492 V CA 2.204 64.380 62.300 -0.207 0.000 1.024 492 V CB -0.368 31.262 31.823 -0.320 0.000 0.651 492 V HN 0.491 nan 8.190 nan 0.000 0.449 493 S N -0.440 115.128 115.700 -0.221 0.000 2.383 493 S HA -0.173 4.299 4.470 0.004 0.000 0.229 493 S C 1.904 176.388 174.600 -0.193 0.000 1.030 493 S CA 1.795 59.815 58.200 -0.301 0.000 1.002 493 S CB -0.359 62.813 63.200 -0.046 0.000 0.829 493 S HN 0.520 nan 8.310 nan 0.000 0.467 494 I N 0.623 121.124 120.570 -0.116 0.000 2.286 494 I HA -0.100 4.073 4.170 0.004 0.000 0.245 494 I C 2.813 178.871 176.117 -0.099 0.000 1.104 494 I CA 1.199 62.446 61.300 -0.088 0.000 1.397 494 I CB -0.364 37.601 38.000 -0.059 0.000 1.072 494 I HN 0.293 nan 8.210 nan 0.000 0.417 495 R N 1.196 121.632 120.500 -0.106 0.000 2.091 495 R HA -0.163 4.179 4.340 0.004 0.000 0.238 495 R C 2.457 178.693 176.300 -0.106 0.000 1.136 495 R CA 1.466 57.512 56.100 -0.090 0.000 0.959 495 R CB -0.077 30.177 30.300 -0.076 0.000 0.856 495 R HN 0.245 nan 8.270 nan 0.000 0.437 496 R N -0.114 120.289 120.500 -0.161 0.000 2.081 496 R HA -0.154 4.188 4.340 0.004 0.000 0.235 496 R C 2.448 178.670 176.300 -0.131 0.000 1.131 496 R CA 1.970 57.964 56.100 -0.176 0.000 0.960 496 R CB -0.198 29.917 30.300 -0.307 0.000 0.856 496 R HN 0.421 nan 8.270 nan 0.000 0.436 497 Q N 0.083 119.809 119.800 -0.123 0.000 2.119 497 Q HA -0.118 4.224 4.340 0.004 0.000 0.201 497 Q C 1.975 177.935 176.000 -0.067 0.000 0.972 497 Q CA 0.982 56.733 55.803 -0.087 0.000 0.847 497 Q CB -0.015 28.678 28.738 -0.075 0.000 0.903 497 Q HN 0.149 nan 8.270 nan 0.000 0.433 498 L N 0.119 121.301 121.223 -0.068 0.000 2.083 498 L HA -0.178 4.165 4.340 0.004 0.000 0.209 498 L C 2.103 178.945 176.870 -0.047 0.000 1.083 498 L CA 1.244 56.051 54.840 -0.056 0.000 0.752 498 L CB -0.748 41.277 42.059 -0.058 0.000 0.899 498 L HN 0.234 nan 8.230 nan 0.000 0.433 499 L N -1.174 120.019 121.223 -0.051 0.000 2.027 499 L HA -0.167 4.175 4.340 0.004 0.000 0.206 499 L C 2.583 179.432 176.870 -0.036 0.000 1.074 499 L CA 1.603 56.419 54.840 -0.040 0.000 0.745 499 L CB -0.810 41.221 42.059 -0.045 0.000 0.898 499 L HN 0.185 nan 8.230 nan 0.000 0.433 500 S N -0.164 115.509 115.700 -0.046 0.000 2.381 500 S HA -0.298 4.174 4.470 0.004 0.000 0.230 500 S C 1.826 176.409 174.600 -0.029 0.000 1.052 500 S CA 1.937 60.114 58.200 -0.039 0.000 1.068 500 S CB -0.411 62.761 63.200 -0.046 0.000 0.918 500 S HN 0.486 nan 8.310 nan 0.000 0.448 501 K N 0.788 121.170 120.400 -0.029 0.000 2.280 501 K HA -0.062 4.261 4.320 0.004 0.000 0.202 501 K C 1.568 178.158 176.600 -0.016 0.000 1.047 501 K CA 0.954 57.228 56.287 -0.023 0.000 0.942 501 K CB -0.076 32.409 32.500 -0.025 0.000 0.739 501 K HN 0.321 nan 8.250 nan 0.000 0.457 502 K N 0.381 120.772 120.400 -0.016 0.000 2.374 502 K HA 0.166 4.489 4.320 0.004 0.000 0.196 502 K C 0.079 176.674 176.600 -0.007 0.000 1.023 502 K CA -0.013 56.269 56.287 -0.009 0.000 1.103 502 K CB 0.338 32.834 32.500 -0.007 0.000 0.848 502 K HN 0.018 nan 8.250 nan 0.000 0.528 503 L N 0.817 122.034 121.223 -0.010 0.000 2.343 503 L HA 0.158 4.500 4.340 0.004 0.000 0.275 503 L C 1.572 178.439 176.870 -0.005 0.000 1.056 503 L CA -0.454 54.382 54.840 -0.007 0.000 0.804 503 L CB 1.627 43.680 42.059 -0.010 0.000 1.203 503 L HN 0.046 nan 8.230 nan 0.000 0.440 504 S N -0.120 115.579 115.700 -0.002 0.000 2.453 504 S HA -0.096 4.376 4.470 0.004 0.000 0.231 504 S C 0.656 175.256 174.600 -0.000 0.000 1.005 504 S CA 0.414 58.614 58.200 -0.001 0.000 0.949 504 S CB -0.090 63.111 63.200 0.001 0.000 0.774 504 S HN 0.714 nan 8.310 nan 0.000 0.510 505 E N 1.613 121.813 120.200 0.000 0.000 2.683 505 E HA 0.346 4.699 4.350 0.004 0.000 0.224 505 E C -2.328 174.270 176.600 -0.003 0.000 1.046 505 E CA -2.475 53.926 56.400 0.002 0.000 0.811 505 E CB 1.097 30.802 29.700 0.008 0.000 1.296 505 E HN 0.111 nan 8.360 nan 0.000 0.421 506 P HA -0.225 nan 4.420 nan 0.000 0.217 506 P C 0.955 178.242 177.300 -0.022 0.000 1.148 506 P CA 1.277 64.367 63.100 -0.016 0.000 0.834 506 P CB 0.179 31.870 31.700 -0.016 0.000 0.783 507 S N -1.933 113.756 115.700 -0.018 0.000 2.671 507 S HA 0.048 4.521 4.470 0.004 0.000 0.220 507 S C 1.638 176.225 174.600 -0.021 0.000 0.951 507 S CA 0.328 58.511 58.200 -0.029 0.000 0.932 507 S CB -1.148 62.036 63.200 -0.026 0.000 0.777 507 S HN 0.176 nan 8.310 nan 0.000 0.508 508 S N 2.094 117.791 115.700 -0.005 0.000 2.419 508 S HA 0.052 4.524 4.470 0.004 0.000 0.233 508 S C 1.571 176.176 174.600 0.009 0.000 1.016 508 S CA 0.581 58.790 58.200 0.015 0.000 0.974 508 S CB -0.811 62.399 63.200 0.016 0.000 0.786 508 S HN 0.578 nan 8.310 nan 0.000 0.492 509 L N 1.136 122.345 121.223 -0.023 0.000 2.478 509 L HA 0.016 4.358 4.340 0.004 0.000 0.223 509 L C 2.874 179.709 176.870 -0.059 0.000 1.140 509 L CA 0.610 55.429 54.840 -0.035 0.000 0.842 509 L CB -0.610 41.413 42.059 -0.059 0.000 0.953 509 L HN 0.452 nan 8.230 nan 0.000 0.452 510 Q N 0.552 120.282 119.800 -0.116 0.000 2.118 510 Q HA -0.268 4.075 4.340 0.004 0.000 0.211 510 Q C 1.428 177.204 176.000 -0.374 0.000 0.998 510 Q CA 2.234 57.867 55.803 -0.285 0.000 0.872 510 Q CB -0.142 28.321 28.738 -0.458 0.000 0.925 510 Q HN 0.574 nan 8.270 nan 0.000 0.414 511 Y N -0.419 119.878 120.300 -0.005 0.000 2.457 511 Y HA 0.176 4.728 4.550 0.003 0.000 0.263 511 Y C 0.397 176.272 175.900 -0.041 0.000 1.164 511 Y CA -0.581 57.510 58.100 -0.016 0.000 1.274 511 Y CB 0.678 39.129 38.460 -0.015 0.000 1.097 511 Y HN 0.145 nan 8.280 nan 0.000 0.523 512 L N 4.069 125.320 121.223 0.047 0.000 2.295 512 L HA 0.372 4.715 4.340 0.004 0.000 0.288 512 L C -2.729 174.100 176.870 -0.068 0.000 1.079 512 L CA -1.669 53.156 54.840 -0.025 0.000 0.830 512 L CB 0.575 42.620 42.059 -0.024 0.000 1.200 512 L HN -0.031 nan 8.230 nan 0.000 0.438 513 P HA 0.106 nan 4.420 nan 0.000 0.270 513 P C -0.805 176.284 177.300 -0.352 0.000 1.223 513 P CA 0.352 63.240 63.100 -0.354 0.000 0.785 513 P CB 0.410 31.683 31.700 -0.711 0.000 0.923 514 Y N -1.606 118.606 120.300 -0.146 0.000 2.493 514 Y HA 0.366 4.921 4.550 0.007 0.000 0.295 514 Y C 0.336 176.524 175.900 0.480 0.000 0.999 514 Y CA -0.468 57.761 58.100 0.214 0.000 1.010 514 Y CB -0.041 38.498 38.460 0.132 0.000 1.402 514 Y HN -0.019 nan 8.280 nan 0.000 0.586 515 R N 2.436 122.713 120.500 -0.372 0.000 2.641 515 R HA 0.205 4.548 4.340 0.004 0.000 0.269 515 R C -0.796 175.561 176.300 0.096 0.000 1.074 515 R CA 0.558 56.508 56.100 -0.250 0.000 1.133 515 R CB -0.013 30.031 30.300 -0.426 0.000 1.029 515 R HN 0.351 nan 8.270 nan 0.000 0.488 516 D N 0.405 120.854 120.400 0.082 0.000 2.746 516 D HA -0.247 4.396 4.640 0.004 0.000 0.241 516 D C -1.485 174.840 176.300 0.042 0.000 1.140 516 D CA 1.118 55.153 54.000 0.057 0.000 0.707 516 D CB -1.089 39.730 40.800 0.031 0.000 1.034 516 D HN 0.383 nan 8.370 nan 0.000 0.423 517 Y N 0.344 120.553 120.300 -0.153 0.000 2.470 517 Y HA 0.382 4.934 4.550 0.004 0.000 0.341 517 Y C -0.668 174.945 175.900 -0.478 0.000 1.021 517 Y CA -1.364 56.481 58.100 -0.425 0.000 1.025 517 Y CB 1.277 39.330 38.460 -0.678 0.000 1.266 517 Y HN -0.047 nan 8.280 nan 0.000 0.448 518 N N 5.126 123.160 118.700 -1.109 0.000 2.434 518 N HA -0.014 4.728 4.740 0.004 0.000 0.273 518 N C -0.093 175.000 175.510 -0.696 0.000 1.210 518 N CA 0.630 53.257 53.050 -0.706 0.000 0.992 518 N CB 0.006 38.169 38.487 -0.541 0.000 1.355 518 N HN 0.815 nan 8.380 nan 0.000 0.495 519 Y N 0.681 120.871 120.300 -0.183 0.000 2.519 519 Y HA -0.126 4.427 4.550 0.005 0.000 0.287 519 Y C 2.485 178.128 175.900 -0.429 0.000 1.128 519 Y CA 0.528 58.550 58.100 -0.131 0.000 1.282 519 Y CB 0.232 38.703 38.460 0.019 0.000 1.027 519 Y HN 0.566 nan 8.280 nan 0.000 0.551 520 S N -0.224 115.238 115.700 -0.396 0.000 2.399 520 S HA -0.171 4.302 4.470 0.004 0.000 0.231 520 S C 1.713 176.196 174.600 -0.195 0.000 1.022 520 S CA 1.118 59.055 58.200 -0.439 0.000 0.983 520 S CB -0.607 62.522 63.200 -0.117 0.000 0.803 520 S HN 0.294 nan 8.310 nan 0.000 0.480 521 L N 1.108 122.235 121.223 -0.160 0.000 2.217 521 L HA 0.184 4.526 4.340 0.004 0.000 0.211 521 L C 2.532 179.372 176.870 -0.050 0.000 1.107 521 L CA 0.718 55.497 54.840 -0.101 0.000 0.783 521 L CB -0.680 41.299 42.059 -0.134 0.000 0.919 521 L HN 0.233 nan 8.230 nan 0.000 0.442 522 V N -1.583 118.317 119.914 -0.024 0.000 2.331 522 V HA -0.052 4.070 4.120 0.004 0.000 0.242 522 V C 1.249 177.379 176.094 0.060 0.000 1.034 522 V CA 0.381 62.722 62.300 0.069 0.000 1.027 522 V CB -0.329 31.622 31.823 0.213 0.000 0.667 522 V HN 0.205 nan 8.190 nan 0.000 0.457 523 M N 0.824 120.443 119.600 0.032 0.000 2.284 523 M HA 0.224 4.706 4.480 0.004 0.000 0.351 523 M C 1.437 177.770 176.300 0.055 0.000 1.443 523 M CA 0.970 56.304 55.300 0.057 0.000 1.031 523 M CB -1.398 31.243 32.600 0.068 0.000 1.893 523 M HN 0.495 nan 8.290 nan 0.000 0.456 524 G N 2.390 111.228 108.800 0.064 0.000 2.162 524 G HA2 -0.145 3.817 3.960 0.004 0.000 0.260 524 G HA3 -0.145 3.817 3.960 0.004 0.000 0.260 524 G C 0.551 175.471 174.900 0.034 0.000 0.976 524 G CA 0.642 45.772 45.100 0.051 0.000 0.655 524 G HN 1.122 nan 8.290 nan 0.000 0.533 525 A N -2.775 120.064 122.820 0.032 0.000 1.996 525 A HA 0.507 4.829 4.320 0.004 0.000 0.185 525 A C 1.607 179.205 177.584 0.024 0.000 1.803 525 A CA 1.664 53.714 52.037 0.021 0.000 1.335 525 A CB -0.183 18.824 19.000 0.012 0.000 1.486 525 A HN 0.907 nan 8.150 nan 0.000 0.408 526 C N -1.293 118.030 119.300 0.038 0.000 3.449 526 C HA 0.586 5.049 4.460 0.004 0.000 0.404 526 C C 0.468 175.491 174.990 0.055 0.000 1.383 526 C CA 0.043 59.087 59.018 0.044 0.000 1.936 526 C CB -0.425 27.346 27.740 0.051 0.000 2.738 526 C HN 0.702 nan 8.230 nan 0.000 0.663 527 C N 1.151 120.490 119.300 0.066 0.000 3.283 527 C HA 0.577 5.039 4.460 0.004 0.000 0.359 527 C C -1.968 173.064 174.990 0.069 0.000 1.160 527 C CA -0.241 58.817 59.018 0.068 0.000 1.232 527 C CB 0.848 28.643 27.740 0.092 0.000 1.571 527 C HN 0.508 nan 8.230 nan 0.000 0.522 528 E N 1.865 122.095 120.200 0.049 0.000 2.281 528 E HA 0.550 4.903 4.350 0.004 0.000 0.262 528 E C -0.063 176.567 176.600 0.051 0.000 0.933 528 E CA -0.397 56.031 56.400 0.048 0.000 0.809 528 E CB 0.631 30.334 29.700 0.005 0.000 1.242 528 E HN 0.621 nan 8.360 nan 0.000 0.418 529 N N -0.079 118.666 118.700 0.074 0.000 2.725 529 N HA -0.143 4.599 4.740 0.004 0.000 0.251 529 N C -1.229 174.305 175.510 0.040 0.000 1.031 529 N CA 0.316 53.410 53.050 0.072 0.000 0.720 529 N CB -1.005 37.522 38.487 0.065 0.000 0.930 529 N HN 0.248 nan 8.380 nan 0.000 0.543 530 V N 1.532 121.467 119.914 0.035 0.000 2.529 530 V HA 0.055 4.177 4.120 0.004 0.000 0.292 530 V C 1.927 178.001 176.094 -0.032 0.000 1.028 530 V CA 0.437 62.753 62.300 0.027 0.000 1.074 530 V CB 0.737 32.596 31.823 0.061 0.000 0.958 530 V HN 0.367 nan 8.190 nan 0.000 0.481 531 I N 1.298 121.864 120.570 -0.008 0.000 4.081 531 I HA 0.764 4.936 4.170 0.004 0.000 0.333 531 I C 0.700 176.811 176.117 -0.010 0.000 1.413 531 I CA 0.299 61.566 61.300 -0.054 0.000 1.110 531 I CB 0.412 38.381 38.000 -0.052 0.000 1.082 531 I HN 0.754 nan 8.210 nan 0.000 0.402 532 G N 1.609 110.477 108.800 0.113 0.000 2.334 532 G HA2 0.167 4.129 3.960 0.004 0.000 0.249 532 G HA3 0.167 4.129 3.960 0.004 0.000 0.249 532 G C -1.820 173.219 174.900 0.231 0.000 1.327 532 G CA -0.238 44.995 45.100 0.222 0.000 0.979 532 G HN 0.468 nan 8.290 nan 0.000 0.471 533 Y N -2.435 117.880 120.300 0.024 0.000 2.571 533 Y HA 0.851 5.403 4.550 0.003 0.000 0.341 533 Y C -0.639 175.223 175.900 -0.063 0.000 1.076 533 Y CA -1.780 56.250 58.100 -0.116 0.000 1.029 533 Y CB 1.934 40.140 38.460 -0.423 0.000 1.308 533 Y HN 0.806 nan 8.280 nan 0.000 0.461 534 M N 4.478 124.137 119.600 0.098 0.000 2.066 534 M HA 0.601 5.084 4.480 0.004 0.000 0.340 534 M C -2.993 173.378 176.300 0.119 0.000 1.053 534 M CA -2.735 52.597 55.300 0.053 0.000 0.983 534 M CB 0.846 33.466 32.600 0.034 0.000 1.520 534 M HN 0.492 nan 8.290 nan 0.000 0.428 535 P HA 0.323 nan 4.420 nan 0.000 0.282 535 P C -1.224 176.119 177.300 0.071 0.000 1.274 535 P CA -0.198 62.981 63.100 0.133 0.000 0.770 535 P CB 0.348 32.132 31.700 0.140 0.000 0.867 536 I N 5.231 125.836 120.570 0.060 0.000 2.362 536 I HA 0.291 4.463 4.170 0.004 0.000 0.289 536 I C -2.128 174.011 176.117 0.037 0.000 0.994 536 I CA -3.067 58.258 61.300 0.041 0.000 1.158 536 I CB 0.967 38.989 38.000 0.037 0.000 1.315 536 I HN 0.147 nan 8.210 nan 0.000 0.451 537 P HA 0.082 nan 4.420 nan 0.000 0.264 537 P C -0.589 176.726 177.300 0.024 0.000 1.183 537 P CA 0.058 63.174 63.100 0.026 0.000 0.763 537 P CB 0.601 32.313 31.700 0.020 0.000 0.807 538 V N 3.444 123.372 119.914 0.023 0.000 2.409 538 V HA 0.663 4.785 4.120 0.004 0.000 0.291 538 V C 0.733 176.839 176.094 0.020 0.000 1.020 538 V CA -0.286 62.027 62.300 0.022 0.000 0.848 538 V CB 1.537 33.373 31.823 0.022 0.000 0.990 538 V HN 0.755 nan 8.190 nan 0.000 0.430 539 G N 2.440 111.252 108.800 0.019 0.000 2.597 539 G HA2 0.694 4.657 3.960 0.004 0.000 0.317 539 G HA3 0.694 4.657 3.960 0.004 0.000 0.317 539 G C -1.425 173.487 174.900 0.021 0.000 1.230 539 G CA -0.748 44.363 45.100 0.019 0.000 0.996 539 G HN 0.659 nan 8.290 nan 0.000 0.490 540 V N -0.426 119.501 119.914 0.021 0.000 2.656 540 V HA 0.805 4.927 4.120 0.004 0.000 0.307 540 V C -0.442 175.668 176.094 0.027 0.000 1.051 540 V CA -0.496 61.819 62.300 0.026 0.000 0.893 540 V CB 1.533 33.372 31.823 0.027 0.000 0.999 540 V HN 1.350 nan 8.190 nan 0.000 0.426 541 A N 4.475 127.314 122.820 0.031 0.000 2.318 541 A HA 1.030 5.352 4.320 0.004 0.000 0.317 541 A C 0.060 177.670 177.584 0.044 0.000 1.159 541 A CA 0.214 52.271 52.037 0.033 0.000 0.799 541 A CB 1.285 20.302 19.000 0.028 0.000 1.194 541 A HN 2.011 nan 8.150 nan 0.000 0.479 542 G N 1.719 110.543 108.800 0.040 0.000 2.322 542 G HA2 0.607 4.569 3.960 0.004 0.000 0.295 542 G HA3 0.607 4.569 3.960 0.004 0.000 0.295 542 G C -3.456 171.463 174.900 0.032 0.000 1.369 542 G CA -0.581 44.547 45.100 0.047 0.000 0.821 542 G HN 0.621 nan 8.290 nan 0.000 0.536 543 P HA 0.467 nan 4.420 nan 0.000 0.279 543 P C -0.811 176.521 177.300 0.053 0.000 1.239 543 P CA -0.455 62.665 63.100 0.035 0.000 0.789 543 P CB 1.994 33.697 31.700 0.004 0.000 0.933 544 L N 4.419 125.702 121.223 0.100 0.000 2.260 544 L HA 0.281 4.624 4.340 0.004 0.000 0.289 544 L C -0.626 176.326 176.870 0.137 0.000 1.057 544 L CA -0.392 54.525 54.840 0.128 0.000 0.811 544 L CB -0.140 42.028 42.059 0.182 0.000 1.184 544 L HN 0.350 nan 8.230 nan 0.000 0.429 545 C N 6.531 125.880 119.300 0.081 0.000 2.252 545 C HA 0.517 4.980 4.460 0.004 0.000 0.342 545 C C -0.026 175.018 174.990 0.091 0.000 1.110 545 C CA -0.668 58.382 59.018 0.055 0.000 1.581 545 C CB -1.047 26.707 27.740 0.024 0.000 2.087 545 C HN 0.690 nan 8.230 nan 0.000 0.500 546 L N 4.269 125.583 121.223 0.152 0.000 2.376 546 L HA 0.460 4.803 4.340 0.004 0.000 0.275 546 L C -0.077 176.897 176.870 0.173 0.000 0.987 546 L CA 0.578 55.532 54.840 0.190 0.000 0.828 546 L CB 0.787 43.028 42.059 0.304 0.000 1.249 546 L HN 0.656 nan 8.230 nan 0.000 0.409 547 D N 4.365 124.828 120.400 0.105 0.000 2.686 547 D HA -0.251 4.392 4.640 0.004 0.000 0.235 547 D C 0.336 176.669 176.300 0.055 0.000 1.160 547 D CA 1.283 55.332 54.000 0.082 0.000 0.645 547 D CB -0.437 40.424 40.800 0.101 0.000 1.039 547 D HN 0.971 nan 8.370 nan 0.000 0.423 548 E N -2.638 117.579 120.200 0.029 0.000 3.628 548 E HA -0.262 4.090 4.350 0.004 0.000 0.309 548 E C 0.248 176.819 176.600 -0.048 0.000 0.839 548 E CA 1.288 57.686 56.400 -0.004 0.000 1.123 548 E CB -0.606 29.095 29.700 0.001 0.000 1.568 548 E HN 0.501 nan 8.360 nan 0.000 0.440 549 K N 0.165 120.517 120.400 -0.081 0.000 2.313 549 K HA 0.550 4.872 4.320 0.004 0.000 0.235 549 K C -0.511 175.875 176.600 -0.357 0.000 1.035 549 K CA -0.678 55.452 56.287 -0.261 0.000 0.868 549 K CB 1.447 33.720 32.500 -0.378 0.000 1.232 549 K HN -0.052 nan 8.250 nan 0.000 0.459 550 E N 1.208 121.074 120.200 -0.557 0.000 2.241 550 E HA 0.297 4.649 4.350 0.004 0.000 0.263 550 E C -1.404 174.865 176.600 -0.553 0.000 0.882 550 E CA -0.414 55.748 56.400 -0.396 0.000 0.769 550 E CB 1.232 30.818 29.700 -0.190 0.000 1.185 550 E HN 0.251 nan 8.360 nan 0.000 0.415 551 F N 1.253 121.205 119.950 0.003 0.000 2.492 551 F HA 0.307 4.837 4.527 0.005 0.000 0.327 551 F C 0.505 176.307 175.800 0.003 0.000 1.079 551 F CA -1.012 56.989 58.000 0.003 0.000 0.967 551 F CB 1.528 40.530 39.000 0.004 0.000 1.169 551 F HN 0.112 nan 8.300 nan 0.000 0.472 552 Q N 2.764 122.678 119.800 0.191 0.000 2.431 552 Q HA 0.342 4.685 4.340 0.004 0.000 0.249 552 Q C -0.871 175.195 176.000 0.110 0.000 1.025 552 Q CA -0.493 55.375 55.803 0.108 0.000 0.835 552 Q CB 1.826 30.604 28.738 0.066 0.000 1.207 552 Q HN 0.402 nan 8.270 nan 0.000 0.490 553 V N 5.761 125.729 119.914 0.090 0.000 2.408 553 V HA 0.246 4.368 4.120 0.004 0.000 0.267 553 V C -1.869 174.247 176.094 0.038 0.000 1.047 553 V CA -1.441 60.893 62.300 0.057 0.000 0.937 553 V CB 0.803 32.649 31.823 0.038 0.000 0.999 553 V HN 0.506 nan 8.190 nan 0.000 0.472 554 P HA 0.393 nan 4.420 nan 0.000 0.280 554 P C -0.972 176.342 177.300 0.024 0.000 1.244 554 P CA -0.381 62.735 63.100 0.027 0.000 0.784 554 P CB 1.084 32.799 31.700 0.024 0.000 0.913 555 M N 2.350 121.963 119.600 0.022 0.000 2.213 555 M HA 0.478 4.960 4.480 0.004 0.000 0.286 555 M C -0.475 175.838 176.300 0.021 0.000 1.008 555 M CA -0.684 54.627 55.300 0.019 0.000 0.937 555 M CB 2.621 35.227 32.600 0.011 0.000 1.600 555 M HN 0.274 nan 8.290 nan 0.000 0.450 556 A N 2.506 125.341 122.820 0.025 0.000 2.252 556 A HA 0.791 5.114 4.320 0.004 0.000 0.309 556 A C -0.204 177.393 177.584 0.022 0.000 1.285 556 A CA -0.268 51.784 52.037 0.026 0.000 0.900 556 A CB 0.695 19.715 19.000 0.032 0.000 1.157 556 A HN 0.775 nan 8.150 nan 0.000 0.536 557 T N 0.069 114.634 114.554 0.019 0.000 2.769 557 T HA 0.546 4.899 4.350 0.004 0.000 0.306 557 T C 0.493 175.202 174.700 0.015 0.000 1.400 557 T CA 0.385 62.494 62.100 0.015 0.000 1.007 557 T CB 1.279 70.154 68.868 0.011 0.000 1.392 557 T HN 0.995 nan 8.240 nan 0.000 0.500 558 T N -1.090 113.471 114.554 0.013 0.000 3.091 558 T HA 0.379 4.731 4.350 0.004 0.000 0.277 558 T C 0.278 174.984 174.700 0.010 0.000 0.996 558 T CA -0.260 61.846 62.100 0.010 0.000 0.897 558 T CB 0.019 68.892 68.868 0.009 0.000 1.109 558 T HN 0.561 nan 8.240 nan 0.000 0.534 559 E N 1.697 121.904 120.200 0.012 0.000 2.089 559 E HA 0.497 4.849 4.350 0.004 0.000 0.284 559 E C 0.529 177.140 176.600 0.018 0.000 1.023 559 E CA -0.685 55.724 56.400 0.015 0.000 0.819 559 E CB 0.391 30.104 29.700 0.021 0.000 1.076 559 E HN 0.493 nan 8.360 nan 0.000 0.396 560 G N 2.539 111.348 108.800 0.014 0.000 2.432 560 G HA2 0.072 4.035 3.960 0.004 0.000 0.239 560 G HA3 0.072 4.035 3.960 0.004 0.000 0.239 560 G C 0.551 175.463 174.900 0.019 0.000 1.291 560 G CA -0.005 45.103 45.100 0.013 0.000 0.863 560 G HN 0.942 nan 8.290 nan 0.000 0.560 561 C N 0.790 120.102 119.300 0.021 0.000 5.716 561 C HA -0.198 4.264 4.460 0.004 0.000 0.276 561 C C 2.351 177.368 174.990 0.044 0.000 1.974 561 C CA 0.592 59.626 59.018 0.027 0.000 1.737 561 C CB -1.979 25.774 27.740 0.022 0.000 2.710 561 C HN 0.853 nan 8.230 nan 0.000 0.494 562 L N 1.648 122.900 121.223 0.049 0.000 2.017 562 L HA -0.061 4.281 4.340 0.004 0.000 0.208 562 L C 2.267 179.166 176.870 0.049 0.000 1.073 562 L CA 2.722 57.602 54.840 0.066 0.000 0.745 562 L CB -0.569 41.520 42.059 0.049 0.000 0.894 562 L HN 0.358 nan 8.230 nan 0.000 0.432 563 V N 0.064 119.997 119.914 0.032 0.000 2.358 563 V HA -0.242 3.880 4.120 0.004 0.000 0.246 563 V C 2.814 178.926 176.094 0.030 0.000 1.047 563 V CA 1.527 63.842 62.300 0.026 0.000 1.035 563 V CB -1.462 30.374 31.823 0.021 0.000 0.658 563 V HN 0.604 nan 8.190 nan 0.000 0.452 564 A N -0.463 122.375 122.820 0.029 0.000 1.908 564 A HA -0.263 4.059 4.320 0.004 0.000 0.218 564 A C 2.575 180.181 177.584 0.036 0.000 1.181 564 A CA 2.426 54.480 52.037 0.028 0.000 0.627 564 A CB -0.831 18.182 19.000 0.022 0.000 0.818 564 A HN 0.486 nan 8.150 nan 0.000 0.445 565 S N -1.139 114.591 115.700 0.049 0.000 2.368 565 S HA -0.127 4.345 4.470 0.004 0.000 0.224 565 S C 2.045 176.685 174.600 0.068 0.000 1.029 565 S CA 2.112 60.351 58.200 0.065 0.000 0.988 565 S CB -0.595 62.661 63.200 0.093 0.000 0.838 565 S HN 0.622 nan 8.310 nan 0.000 0.462 566 T N 2.132 116.722 114.554 0.061 0.000 2.821 566 T HA -0.055 4.297 4.350 0.004 0.000 0.267 566 T C 1.799 176.520 174.700 0.035 0.000 1.046 566 T CA 1.211 63.336 62.100 0.042 0.000 1.139 566 T CB -0.582 68.295 68.868 0.015 0.000 0.871 566 T HN 0.549 nan 8.240 nan 0.000 0.454 567 N N 0.862 119.582 118.700 0.033 0.000 2.244 567 N HA -0.115 4.628 4.740 0.004 0.000 0.183 567 N C 2.204 177.732 175.510 0.030 0.000 1.016 567 N CA 0.657 53.725 53.050 0.030 0.000 0.866 567 N CB -0.014 38.489 38.487 0.027 0.000 0.980 567 N HN 0.287 nan 8.380 nan 0.000 0.430 568 R N 0.372 120.891 120.500 0.033 0.000 2.075 568 R HA -0.063 4.279 4.340 0.004 0.000 0.232 568 R C 2.163 178.482 176.300 0.032 0.000 1.126 568 R CA 1.475 57.594 56.100 0.032 0.000 0.963 568 R CB -0.518 29.803 30.300 0.035 0.000 0.858 568 R HN 0.202 nan 8.270 nan 0.000 0.435 569 G N 0.408 109.229 108.800 0.036 0.000 2.418 569 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 569 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 569 G C 1.618 176.534 174.900 0.027 0.000 1.158 569 G CA 0.864 45.983 45.100 0.032 0.000 0.771 569 G HN 0.405 nan 8.290 nan 0.000 0.545 570 C N -0.009 119.308 119.300 0.029 0.000 2.413 570 C HA -0.012 4.450 4.460 0.004 0.000 0.276 570 C C 2.871 177.877 174.990 0.026 0.000 1.248 570 C CA 1.072 60.108 59.018 0.031 0.000 1.742 570 C CB -0.701 27.061 27.740 0.036 0.000 2.017 570 C HN 0.509 nan 8.230 nan 0.000 0.481 571 R N 1.649 122.163 120.500 0.024 0.000 2.081 571 R HA -0.070 4.272 4.340 0.004 0.000 0.235 571 R C 2.116 178.427 176.300 0.018 0.000 1.131 571 R CA 2.167 58.279 56.100 0.020 0.000 0.960 571 R CB -0.775 29.537 30.300 0.020 0.000 0.856 571 R HN 0.454 nan 8.270 nan 0.000 0.436 572 A N 0.204 123.035 122.820 0.018 0.000 1.930 572 A HA -0.054 4.269 4.320 0.004 0.000 0.217 572 A C 2.310 179.901 177.584 0.012 0.000 1.175 572 A CA 1.495 53.541 52.037 0.015 0.000 0.627 572 A CB -0.517 18.491 19.000 0.015 0.000 0.815 572 A HN 0.368 nan 8.150 nan 0.000 0.443 573 I N -0.416 120.161 120.570 0.013 0.000 2.252 573 I HA -0.188 3.984 4.170 0.004 0.000 0.245 573 I C 2.702 178.827 176.117 0.014 0.000 1.102 573 I CA 1.099 62.406 61.300 0.011 0.000 1.385 573 I CB -0.622 37.386 38.000 0.014 0.000 1.064 573 I HN 0.409 nan 8.210 nan 0.000 0.414 574 G N 1.124 109.934 108.800 0.017 0.000 2.421 574 G HA2 -0.193 3.770 3.960 0.004 0.000 0.216 574 G HA3 -0.193 3.770 3.960 0.004 0.000 0.216 574 G C 1.631 176.538 174.900 0.012 0.000 1.171 574 G CA 0.440 45.549 45.100 0.015 0.000 0.775 574 G HN 0.295 nan 8.290 nan 0.000 0.543 575 L N 0.978 122.209 121.223 0.012 0.000 2.551 575 L HA 0.134 4.476 4.340 0.004 0.000 0.228 575 L C 2.592 179.469 176.870 0.012 0.000 1.153 575 L CA 0.429 55.276 54.840 0.011 0.000 0.851 575 L CB 0.003 42.069 42.059 0.011 0.000 0.959 575 L HN 0.315 nan 8.230 nan 0.000 0.451 576 G N -1.274 107.534 108.800 0.013 0.000 3.189 576 G HA2 0.319 4.281 3.960 0.004 0.000 0.225 576 G HA3 0.319 4.281 3.960 0.004 0.000 0.225 576 G C 1.168 176.078 174.900 0.016 0.000 1.159 576 G CA 0.426 45.535 45.100 0.014 0.000 0.763 576 G HN 0.413 nan 8.290 nan 0.000 0.549 577 G N -1.256 107.552 108.800 0.014 0.000 2.141 577 G HA2 0.316 4.278 3.960 0.004 0.000 0.231 577 G HA3 0.316 4.278 3.960 0.004 0.000 0.231 577 G C 0.876 175.786 174.900 0.017 0.000 0.984 577 G CA 0.435 45.544 45.100 0.015 0.000 0.660 577 G HN 2.072 nan 8.290 nan 0.000 0.525 578 G N -1.338 107.473 108.800 0.017 0.000 2.781 578 G HA2 0.472 4.435 3.960 0.004 0.000 0.683 578 G HA3 0.472 4.435 3.960 0.004 0.000 0.683 578 G C 0.109 175.023 174.900 0.022 0.000 1.390 578 G CA 0.753 45.866 45.100 0.022 0.000 0.850 578 G HN 2.254 nan 8.290 nan 0.000 0.557 579 A N -0.016 122.822 122.820 0.030 0.000 2.330 579 A HA 0.974 5.297 4.320 0.004 0.000 0.329 579 A C 0.321 177.928 177.584 0.037 0.000 1.135 579 A CA 0.453 52.504 52.037 0.023 0.000 0.817 579 A CB 1.756 20.767 19.000 0.018 0.000 1.269 579 A HN 1.910 nan 8.150 nan 0.000 0.469 580 S N 0.052 115.771 115.700 0.031 0.000 2.542 580 S HA 0.797 5.270 4.470 0.004 0.000 0.293 580 S C -0.314 174.304 174.600 0.031 0.000 1.089 580 S CA -0.311 57.912 58.200 0.039 0.000 0.961 580 S CB 1.659 64.884 63.200 0.041 0.000 1.062 580 S HN 1.368 nan 8.310 nan 0.000 0.483 581 S N 2.157 117.877 115.700 0.033 0.000 2.627 581 S HA 0.842 5.315 4.470 0.004 0.000 0.283 581 S C -1.484 173.129 174.600 0.021 0.000 1.127 581 S CA -1.100 57.113 58.200 0.022 0.000 0.863 581 S CB 1.619 64.828 63.200 0.014 0.000 1.121 581 S HN 0.531 nan 8.310 nan 0.000 0.479 582 R N 0.409 120.917 120.500 0.013 0.000 2.626 582 R HA 0.537 4.879 4.340 0.004 0.000 0.274 582 R C -1.749 174.552 176.300 0.001 0.000 1.031 582 R CA -0.690 55.416 56.100 0.010 0.000 0.898 582 R CB 1.920 32.226 30.300 0.009 0.000 1.222 582 R HN 0.607 nan 8.270 nan 0.000 0.455 583 V N 4.712 124.627 119.914 0.001 0.000 2.364 583 V HA 0.214 4.337 4.120 0.004 0.000 0.272 583 V C 1.446 177.536 176.094 -0.008 0.000 1.036 583 V CA -0.143 62.155 62.300 -0.004 0.000 0.880 583 V CB 1.250 33.072 31.823 -0.001 0.000 0.991 583 V HN 0.621 nan 8.190 nan 0.000 0.460 584 L N 4.168 125.381 121.223 -0.016 0.000 2.307 584 L HA 0.500 4.843 4.340 0.004 0.000 0.211 584 L C 0.900 177.755 176.870 -0.025 0.000 1.099 584 L CA 0.883 55.709 54.840 -0.024 0.000 0.816 584 L CB -0.054 41.981 42.059 -0.040 0.000 0.952 584 L HN 0.734 nan 8.230 nan 0.000 0.455 585 A N -0.816 121.991 122.820 -0.021 0.000 2.608 585 A HA 0.593 4.916 4.320 0.004 0.000 0.292 585 A C -1.937 175.644 177.584 -0.005 0.000 1.066 585 A CA -0.430 51.597 52.037 -0.016 0.000 0.676 585 A CB 1.632 20.614 19.000 -0.030 0.000 1.277 585 A HN -0.042 nan 8.150 nan 0.000 0.413 586 D N -0.322 120.080 120.400 0.004 0.000 2.613 586 D HA 0.551 5.193 4.640 0.004 0.000 0.230 586 D C -0.555 175.761 176.300 0.027 0.000 1.365 586 D CA 0.867 54.877 54.000 0.015 0.000 0.976 586 D CB 1.373 42.184 40.800 0.019 0.000 1.415 586 D HN 1.455 nan 8.370 nan 0.000 0.589 587 G N 2.428 111.247 108.800 0.032 0.000 2.378 587 G HA2 0.402 4.365 3.960 0.004 0.000 0.306 587 G HA3 0.402 4.365 3.960 0.004 0.000 0.306 587 G C -0.939 173.995 174.900 0.057 0.000 1.413 587 G CA -0.892 44.238 45.100 0.049 0.000 1.123 587 G HN 0.368 nan 8.290 nan 0.000 0.587 588 M N 2.330 121.977 119.600 0.078 0.000 2.228 588 M HA 0.762 5.244 4.480 0.004 0.000 0.326 588 M C 0.722 177.092 176.300 0.117 0.000 1.122 588 M CA -0.216 55.137 55.300 0.087 0.000 1.161 588 M CB 0.998 33.652 32.600 0.091 0.000 1.437 588 M HN 0.859 nan 8.290 nan 0.000 0.465 589 T N 1.344 115.968 114.554 0.117 0.000 2.901 589 T HA 0.868 5.220 4.350 0.004 0.000 0.293 589 T C -1.109 173.696 174.700 0.176 0.000 1.084 589 T CA -1.011 61.181 62.100 0.154 0.000 1.008 589 T CB 1.659 70.592 68.868 0.108 0.000 1.170 589 T HN 0.759 nan 8.240 nan 0.000 0.509 590 R N -0.010 120.639 120.500 0.248 0.000 2.522 590 R HA 0.658 5.000 4.340 0.004 0.000 0.283 590 R C -0.462 176.047 176.300 0.347 0.000 1.074 590 R CA -0.451 55.796 56.100 0.244 0.000 0.925 590 R CB 1.599 32.021 30.300 0.204 0.000 1.205 590 R HN 1.144 nan 8.270 nan 0.000 0.436 591 G N 5.483 114.474 108.800 0.319 0.000 3.986 591 G HA2 0.344 4.306 3.960 0.004 0.000 0.343 591 G HA3 0.344 4.306 3.960 0.004 0.000 0.343 591 G C -2.462 172.672 174.900 0.391 0.000 1.413 591 G CA -1.227 44.133 45.100 0.434 0.000 1.143 591 G HN 0.440 nan 8.290 nan 0.000 0.488 592 P HA 0.149 nan 4.420 nan 0.000 0.272 592 P C -0.059 177.312 177.300 0.118 0.000 1.223 592 P CA -0.154 63.073 63.100 0.211 0.000 0.784 592 P CB 2.301 34.119 31.700 0.196 0.000 0.923 593 V N 3.625 123.538 119.914 -0.002 0.000 2.435 593 V HA 0.403 4.525 4.120 0.004 0.000 0.290 593 V C -0.502 175.472 176.094 -0.201 0.000 1.030 593 V CA -0.570 61.551 62.300 -0.298 0.000 0.881 593 V CB 1.545 33.173 31.823 -0.324 0.000 0.983 593 V HN 0.284 nan 8.190 nan 0.000 0.445 594 V N 7.087 126.843 119.914 -0.264 0.000 2.960 594 V HA 0.735 4.857 4.120 0.004 0.000 0.315 594 V C -0.310 175.680 176.094 -0.173 0.000 1.087 594 V CA -0.907 61.308 62.300 -0.142 0.000 0.982 594 V CB 2.453 34.231 31.823 -0.075 0.000 1.039 594 V HN 0.982 nan 8.190 nan 0.000 0.437 595 R N 2.271 122.711 120.500 -0.100 0.000 2.621 595 R HA 0.746 5.089 4.340 0.004 0.000 0.284 595 R C -1.954 174.312 176.300 -0.057 0.000 0.998 595 R CA -0.506 55.541 56.100 -0.088 0.000 0.895 595 R CB 1.795 32.055 30.300 -0.067 0.000 1.195 595 R HN 0.596 nan 8.270 nan 0.000 0.450 596 L N 4.720 125.904 121.223 -0.065 0.000 2.313 596 L HA 0.580 4.922 4.340 0.004 0.000 0.268 596 L C -1.696 175.156 176.870 -0.030 0.000 1.010 596 L CA -2.085 52.725 54.840 -0.050 0.000 0.814 596 L CB 1.929 43.939 42.059 -0.082 0.000 1.304 596 L HN 0.541 nan 8.230 nan 0.000 0.441 597 P HA -0.064 nan 4.420 nan 0.000 0.218 597 P C -0.391 176.903 177.300 -0.010 0.000 1.148 597 P CA 1.262 64.357 63.100 -0.008 0.000 0.822 597 P CB 0.277 31.977 31.700 -0.000 0.000 0.784 598 R N -2.895 117.596 120.500 -0.016 0.000 2.799 598 R HA 0.538 4.880 4.340 0.004 0.000 0.270 598 R C 0.746 177.032 176.300 -0.024 0.000 1.010 598 R CA -0.495 55.597 56.100 -0.014 0.000 0.916 598 R CB 0.588 30.884 30.300 -0.006 0.000 1.228 598 R HN -0.179 nan 8.270 nan 0.000 0.469 599 A N 0.287 123.097 122.820 -0.018 0.000 1.969 599 A HA -0.108 4.215 4.320 0.004 0.000 0.218 599 A C 1.766 179.335 177.584 -0.025 0.000 1.169 599 A CA 1.481 53.505 52.037 -0.022 0.000 0.635 599 A CB -0.606 18.387 19.000 -0.012 0.000 0.810 599 A HN 0.713 nan 8.150 nan 0.000 0.445 600 C N -0.205 119.087 119.300 -0.015 0.000 2.422 600 C HA -0.072 4.390 4.460 0.004 0.000 0.279 600 C C 2.220 177.200 174.990 -0.017 0.000 1.305 600 C CA 0.942 59.955 59.018 -0.009 0.000 1.757 600 C CB -1.018 26.724 27.740 0.002 0.000 1.962 600 C HN 0.592 nan 8.230 nan 0.000 0.499 601 D N 1.096 121.480 120.400 -0.028 0.000 2.120 601 D HA -0.077 4.566 4.640 0.004 0.000 0.202 601 D C 2.340 178.565 176.300 -0.126 0.000 0.972 601 D CA 1.846 55.818 54.000 -0.047 0.000 0.837 601 D CB -0.638 40.142 40.800 -0.033 0.000 0.989 601 D HN 0.594 nan 8.370 nan 0.000 0.469 602 S N 1.210 116.840 115.700 -0.117 0.000 2.382 602 S HA -0.105 4.368 4.470 0.004 0.000 0.228 602 S C 2.213 176.732 174.600 -0.134 0.000 1.027 602 S CA 1.260 59.368 58.200 -0.152 0.000 0.991 602 S CB -0.391 62.742 63.200 -0.111 0.000 0.823 602 S HN 0.241 nan 8.310 nan 0.000 0.469 603 A N 1.910 124.681 122.820 -0.081 0.000 1.902 603 A HA -0.113 4.209 4.320 0.004 0.000 0.217 603 A C 2.211 179.766 177.584 -0.048 0.000 1.181 603 A CA 1.620 53.625 52.037 -0.053 0.000 0.623 603 A CB -0.894 18.091 19.000 -0.026 0.000 0.818 603 A HN 0.717 nan 8.150 nan 0.000 0.443 604 E N -0.090 120.079 120.200 -0.052 0.000 2.085 604 E HA -0.152 4.200 4.350 0.004 0.000 0.194 604 E C 1.816 178.368 176.600 -0.079 0.000 0.994 604 E CA 1.612 58.008 56.400 -0.006 0.000 0.801 604 E CB -0.154 29.572 29.700 0.044 0.000 0.743 604 E HN 0.324 nan 8.360 nan 0.000 0.453 605 V N 1.514 121.211 119.914 -0.362 0.000 2.407 605 V HA -0.251 3.872 4.120 0.004 0.000 0.248 605 V C 2.529 178.546 176.094 -0.129 0.000 1.055 605 V CA 2.145 64.099 62.300 -0.577 0.000 1.049 605 V CB -0.592 30.779 31.823 -0.754 0.000 0.662 605 V HN 0.298 nan 8.190 nan 0.000 0.455 606 K N 0.554 120.899 120.400 -0.092 0.000 2.026 606 K HA -0.165 4.157 4.320 0.004 0.000 0.208 606 K C 2.219 178.838 176.600 0.032 0.000 1.048 606 K CA 1.568 57.836 56.287 -0.031 0.000 0.929 606 K CB -0.356 32.110 32.500 -0.057 0.000 0.713 606 K HN 0.394 nan 8.250 nan 0.000 0.439 607 A N 0.668 123.519 122.820 0.051 0.000 1.883 607 A HA -0.207 4.115 4.320 0.004 0.000 0.217 607 A C 1.972 179.643 177.584 0.146 0.000 1.186 607 A CA 1.552 53.635 52.037 0.076 0.000 0.624 607 A CB -1.183 17.866 19.000 0.082 0.000 0.822 607 A HN 0.737 nan 8.150 nan 0.000 0.444 608 W N 0.524 121.834 121.300 0.016 0.000 2.335 608 W HA -0.162 4.500 4.660 0.004 0.000 0.311 608 W C 1.749 178.286 176.519 0.030 0.000 1.213 608 W CA 1.927 59.310 57.345 0.064 0.000 1.274 608 W CB -0.264 29.315 29.460 0.198 0.000 1.148 608 W HN 0.254 nan 8.180 nan 0.000 0.498 609 L N 0.409 121.871 121.223 0.399 0.000 2.265 609 L HA -0.183 4.159 4.340 0.004 0.000 0.215 609 L C 1.922 178.824 176.870 0.053 0.000 1.117 609 L CA 1.393 56.375 54.840 0.236 0.000 0.782 609 L CB -0.629 41.551 42.059 0.200 0.000 0.914 609 L HN 0.063 nan 8.230 nan 0.000 0.441 610 E N -0.780 119.425 120.200 0.008 0.000 2.478 610 E HA -0.024 4.329 4.350 0.004 0.000 0.194 610 E C 0.732 177.279 176.600 -0.087 0.000 1.045 610 E CA 0.198 56.566 56.400 -0.052 0.000 0.868 610 E CB 0.177 29.848 29.700 -0.050 0.000 0.885 610 E HN 0.451 nan 8.360 nan 0.000 0.505 611 T N -1.309 113.170 114.554 -0.125 0.000 2.909 611 T HA 0.102 4.454 4.350 0.004 0.000 0.289 611 T C 1.458 176.066 174.700 -0.153 0.000 1.005 611 T CA -0.218 61.787 62.100 -0.159 0.000 1.084 611 T CB 1.778 70.506 68.868 -0.233 0.000 0.975 611 T HN -0.010 nan 8.240 nan 0.000 0.509 612 S N 1.008 116.643 115.700 -0.108 0.000 2.400 612 S HA -0.203 4.270 4.470 0.004 0.000 0.232 612 S C 1.756 176.309 174.600 -0.079 0.000 1.025 612 S CA 1.209 59.379 58.200 -0.050 0.000 0.993 612 S CB -0.664 62.510 63.200 -0.043 0.000 0.808 612 S HN 0.859 nan 8.310 nan 0.000 0.478 613 E N 2.238 122.332 120.200 -0.177 0.000 2.007 613 E HA -0.006 4.346 4.350 0.004 0.000 0.194 613 E C 2.242 178.579 176.600 -0.439 0.000 0.999 613 E CA 1.712 57.964 56.400 -0.247 0.000 0.811 613 E CB -1.269 28.274 29.700 -0.260 0.000 0.762 613 E HN 0.513 nan 8.360 nan 0.000 0.450 614 G N -0.546 107.763 108.800 -0.817 0.000 2.422 614 G HA2 -0.271 3.691 3.960 0.004 0.000 0.218 614 G HA3 -0.271 3.691 3.960 0.004 0.000 0.218 614 G C 1.528 176.059 174.900 -0.615 0.000 1.146 614 G CA 0.731 44.955 45.100 -1.460 0.000 0.769 614 G HN 0.362 nan 8.290 nan 0.000 0.547 615 F N 2.476 122.187 119.950 -0.398 0.000 2.102 615 F HA 0.054 4.584 4.527 0.004 0.000 0.298 615 F C 2.781 178.513 175.800 -0.114 0.000 1.105 615 F CA 1.292 59.180 58.000 -0.187 0.000 1.239 615 F CB -0.426 38.485 39.000 -0.149 0.000 0.991 615 F HN 0.223 nan 8.300 nan 0.000 0.474 616 A N 0.334 123.053 122.820 -0.168 0.000 1.908 616 A HA -0.195 4.128 4.320 0.004 0.000 0.218 616 A C 2.381 179.860 177.584 -0.174 0.000 1.181 616 A CA 2.675 54.606 52.037 -0.177 0.000 0.627 616 A CB -1.758 17.210 19.000 -0.054 0.000 0.818 616 A HN 0.550 nan 8.150 nan 0.000 0.445 617 V N -1.767 118.064 119.914 -0.139 0.000 2.343 617 V HA -0.192 3.930 4.120 0.004 0.000 0.247 617 V C 2.131 178.237 176.094 0.019 0.000 1.051 617 V CA 1.882 64.170 62.300 -0.019 0.000 1.036 617 V CB -0.837 31.012 31.823 0.043 0.000 0.654 617 V HN 0.401 nan 8.190 nan 0.000 0.451 618 I N 0.773 121.331 120.570 -0.021 0.000 2.252 618 I HA -0.172 4.000 4.170 0.004 0.000 0.245 618 I C 2.627 178.739 176.117 -0.008 0.000 1.102 618 I CA 2.309 63.650 61.300 0.068 0.000 1.385 618 I CB -1.266 36.797 38.000 0.104 0.000 1.064 618 I HN 0.489 nan 8.210 nan 0.000 0.414 619 K N 1.158 121.374 120.400 -0.308 0.000 2.032 619 K HA -0.263 4.060 4.320 0.004 0.000 0.209 619 K C 2.103 178.686 176.600 -0.029 0.000 1.048 619 K CA 1.971 58.081 56.287 -0.295 0.000 0.927 619 K CB -0.141 32.010 32.500 -0.581 0.000 0.712 619 K HN 0.273 nan 8.250 nan 0.000 0.441 620 E N -0.084 120.094 120.200 -0.037 0.000 2.048 620 E HA -0.273 4.079 4.350 0.004 0.000 0.202 620 E C 1.817 178.460 176.600 0.072 0.000 1.021 620 E CA 1.629 58.044 56.400 0.025 0.000 0.825 620 E CB -0.288 29.426 29.700 0.024 0.000 0.756 620 E HN 0.451 nan 8.360 nan 0.000 0.454 621 A N 0.224 123.102 122.820 0.097 0.000 1.908 621 A HA -0.186 4.137 4.320 0.004 0.000 0.218 621 A C 2.069 179.718 177.584 0.108 0.000 1.181 621 A CA 1.479 53.577 52.037 0.103 0.000 0.627 621 A CB -0.946 18.132 19.000 0.129 0.000 0.818 621 A HN 0.535 nan 8.150 nan 0.000 0.445 622 F N 1.136 121.095 119.950 0.015 0.000 2.051 622 F HA -0.198 4.331 4.527 0.004 0.000 0.296 622 F C 1.743 177.548 175.800 0.009 0.000 1.122 622 F CA 2.179 60.185 58.000 0.011 0.000 1.201 622 F CB -0.116 38.916 39.000 0.054 0.000 0.978 622 F HN 0.235 nan 8.300 nan 0.000 0.472 623 D N -0.268 120.326 120.400 0.324 0.000 2.263 623 D HA -0.148 4.495 4.640 0.004 0.000 0.208 623 D C 2.403 178.741 176.300 0.064 0.000 0.971 623 D CA 1.327 55.448 54.000 0.203 0.000 0.867 623 D CB -0.608 40.285 40.800 0.155 0.000 0.929 623 D HN 0.383 nan 8.370 nan 0.000 0.492 624 S N -0.806 114.914 115.700 0.032 0.000 2.507 624 S HA -0.086 4.386 4.470 0.004 0.000 0.235 624 S C 1.814 176.395 174.600 -0.032 0.000 0.988 624 S CA 0.837 59.036 58.200 -0.000 0.000 0.944 624 S CB -0.386 62.817 63.200 0.005 0.000 0.762 624 S HN 0.069 nan 8.310 nan 0.000 0.526 625 T N 2.045 116.556 114.554 -0.071 0.000 2.915 625 T HA 0.109 4.461 4.350 0.004 0.000 0.269 625 T C 0.798 175.463 174.700 -0.057 0.000 1.071 625 T CA 1.065 63.102 62.100 -0.104 0.000 1.132 625 T CB -0.373 68.359 68.868 -0.227 0.000 0.878 625 T HN 0.829 nan 8.240 nan 0.000 0.479 626 S N -1.140 114.543 115.700 -0.029 0.000 2.597 626 S HA 0.393 4.865 4.470 0.004 0.000 0.274 626 S C 0.022 174.605 174.600 -0.027 0.000 1.132 626 S CA -1.055 57.145 58.200 -0.000 0.000 0.835 626 S CB 1.202 64.439 63.200 0.062 0.000 1.092 626 S HN 0.065 nan 8.310 nan 0.000 0.457 627 R N -0.333 120.090 120.500 -0.128 0.000 2.193 627 R HA 0.047 4.389 4.340 0.004 0.000 0.229 627 R C 0.741 176.795 176.300 -0.411 0.000 1.110 627 R CA 1.805 57.713 56.100 -0.321 0.000 0.988 627 R CB -0.453 29.534 30.300 -0.521 0.000 0.871 627 R HN 0.692 nan 8.270 nan 0.000 0.458 628 F N -0.029 119.944 119.950 0.038 0.000 2.754 628 F HA 0.243 4.772 4.527 0.004 0.000 0.297 628 F C 1.111 176.964 175.800 0.087 0.000 1.122 628 F CA -0.449 57.582 58.000 0.052 0.000 1.400 628 F CB 0.272 39.295 39.000 0.039 0.000 1.117 628 F HN -0.125 nan 8.300 nan 0.000 0.587 629 A N 1.646 124.603 122.820 0.229 0.000 2.395 629 A HA 0.513 4.835 4.320 0.004 0.000 0.286 629 A C 0.103 177.860 177.584 0.288 0.000 1.193 629 A CA -0.181 52.028 52.037 0.287 0.000 0.852 629 A CB -0.285 18.832 19.000 0.194 0.000 1.118 629 A HN 0.377 nan 8.150 nan 0.000 0.524 630 R N 2.688 123.351 120.500 0.271 0.000 2.487 630 R HA 0.238 4.581 4.340 0.004 0.000 0.288 630 R C -1.104 175.260 176.300 0.106 0.000 1.394 630 R CA -0.747 55.457 56.100 0.173 0.000 1.155 630 R CB 1.204 31.580 30.300 0.126 0.000 1.156 630 R HN 0.629 nan 8.270 nan 0.000 0.553 631 L N 3.123 124.349 121.223 0.005 0.000 2.700 631 L HA -0.069 4.273 4.340 0.004 0.000 0.272 631 L C 0.907 177.811 176.870 0.056 0.000 1.176 631 L CA 1.082 55.802 54.840 -0.200 0.000 0.961 631 L CB 0.393 42.201 42.059 -0.418 0.000 1.249 631 L HN 0.613 nan 8.230 nan 0.000 0.487 632 Q N 2.344 122.180 119.800 0.060 0.000 2.033 632 Q HA 0.035 4.377 4.340 0.004 0.000 0.196 632 Q C 0.253 176.319 176.000 0.109 0.000 0.970 632 Q CA 1.133 56.992 55.803 0.093 0.000 0.828 632 Q CB 0.273 29.037 28.738 0.042 0.000 0.895 632 Q HN 0.527 nan 8.270 nan 0.000 0.440 633 K N -1.368 119.081 120.400 0.083 0.000 2.614 633 K HA 0.485 4.808 4.320 0.004 0.000 0.293 633 K C -2.182 174.439 176.600 0.036 0.000 1.045 633 K CA -0.606 55.678 56.287 -0.004 0.000 0.880 633 K CB 1.419 33.862 32.500 -0.095 0.000 1.552 633 K HN -0.113 nan 8.250 nan 0.000 0.404 634 L N 1.554 122.758 121.223 -0.031 0.000 2.410 634 L HA 0.464 4.806 4.340 0.004 0.000 0.270 634 L C -1.303 175.563 176.870 -0.007 0.000 0.983 634 L CA -0.427 54.379 54.840 -0.056 0.000 0.822 634 L CB 1.725 43.750 42.059 -0.057 0.000 1.285 634 L HN 0.647 nan 8.230 nan 0.000 0.409 635 H N 2.418 121.472 119.070 -0.027 0.000 2.589 635 H HA 0.602 5.160 4.556 0.004 0.000 0.335 635 H C -1.139 174.265 175.328 0.126 0.000 1.019 635 H CA -0.233 55.842 56.048 0.044 0.000 1.213 635 H CB 1.587 31.388 29.762 0.065 0.000 1.472 635 H HN 0.694 nan 8.280 nan 0.000 0.508 636 T N 1.666 116.035 114.554 -0.307 0.000 2.888 636 T HA 0.495 4.848 4.350 0.004 0.000 0.284 636 T C -0.350 174.234 174.700 -0.194 0.000 1.017 636 T CA -1.011 60.998 62.100 -0.152 0.000 1.022 636 T CB 1.950 70.740 68.868 -0.130 0.000 1.013 636 T HN 0.412 nan 8.240 nan 0.000 0.465 637 S N 1.957 117.584 115.700 -0.122 0.000 2.547 637 S HA 0.639 5.111 4.470 0.004 0.000 0.281 637 S C -0.997 173.585 174.600 -0.031 0.000 1.118 637 S CA -0.926 57.221 58.200 -0.088 0.000 0.947 637 S CB 0.652 63.761 63.200 -0.152 0.000 1.053 637 S HN 0.710 nan 8.310 nan 0.000 0.482 638 I N 3.195 123.762 120.570 -0.004 0.000 2.460 638 I HA 0.625 4.798 4.170 0.004 0.000 0.298 638 I C 0.122 176.275 176.117 0.058 0.000 0.989 638 I CA -0.649 60.663 61.300 0.021 0.000 1.173 638 I CB 1.556 39.548 38.000 -0.013 0.000 1.338 638 I HN 0.823 nan 8.210 nan 0.000 0.456 639 A N 4.619 127.497 122.820 0.096 0.000 2.855 639 A HA 0.631 4.953 4.320 0.004 0.000 0.313 639 A C 0.443 178.063 177.584 0.059 0.000 1.173 639 A CA 0.153 52.246 52.037 0.094 0.000 0.753 639 A CB 0.509 19.611 19.000 0.171 0.000 1.200 639 A HN 1.120 nan 8.150 nan 0.000 0.442 640 G N 2.923 111.739 108.800 0.028 0.000 2.596 640 G HA2 -0.396 3.567 3.960 0.004 0.000 0.304 640 G HA3 -0.396 3.567 3.960 0.004 0.000 0.304 640 G C 1.161 176.058 174.900 -0.005 0.000 1.189 640 G CA 1.012 46.119 45.100 0.012 0.000 0.986 640 G HN 1.623 nan 8.290 nan 0.000 0.548 641 R N 1.330 121.824 120.500 -0.011 0.000 2.313 641 R HA 0.180 4.523 4.340 0.004 0.000 0.199 641 R C 0.313 176.577 176.300 -0.059 0.000 0.958 641 R CA 0.632 56.713 56.100 -0.032 0.000 1.047 641 R CB -0.214 30.070 30.300 -0.025 0.000 0.955 641 R HN 0.381 nan 8.270 nan 0.000 0.481 642 N N 1.267 119.934 118.700 -0.053 0.000 2.515 642 N HA 0.261 5.003 4.740 0.004 0.000 0.279 642 N C -1.310 174.096 175.510 -0.174 0.000 1.164 642 N CA -0.508 52.459 53.050 -0.138 0.000 0.982 642 N CB 1.537 39.967 38.487 -0.095 0.000 1.170 642 N HN 0.101 nan 8.380 nan 0.000 0.474 643 L N 2.117 123.140 121.223 -0.332 0.000 2.439 643 L HA 0.443 4.786 4.340 0.004 0.000 0.270 643 L C -1.913 174.685 176.870 -0.453 0.000 0.972 643 L CA -0.666 54.016 54.840 -0.264 0.000 0.836 643 L CB 0.801 42.750 42.059 -0.183 0.000 1.255 643 L HN 0.425 nan 8.230 nan 0.000 0.404 644 Y N 5.717 125.881 120.300 -0.227 0.000 2.328 644 Y HA 0.647 5.199 4.550 0.003 0.000 0.337 644 Y C -0.065 175.720 175.900 -0.191 0.000 1.008 644 Y CA -0.422 57.495 58.100 -0.306 0.000 1.129 644 Y CB 1.405 39.374 38.460 -0.818 0.000 1.185 644 Y HN 0.414 nan 8.280 nan 0.000 0.476 645 I N 4.224 124.863 120.570 0.116 0.000 2.410 645 I HA 0.401 4.573 4.170 0.004 0.000 0.286 645 I C -0.271 176.019 176.117 0.287 0.000 1.009 645 I CA -0.811 60.557 61.300 0.115 0.000 1.111 645 I CB 1.617 39.627 38.000 0.017 0.000 1.262 645 I HN 0.456 nan 8.210 nan 0.000 0.443 646 R N 6.238 126.913 120.500 0.293 0.000 2.230 646 R HA 0.440 4.783 4.340 0.004 0.000 0.337 646 R C -1.313 175.061 176.300 0.124 0.000 1.063 646 R CA -0.504 55.787 56.100 0.319 0.000 0.935 646 R CB 0.467 30.948 30.300 0.302 0.000 1.121 646 R HN 0.341 nan 8.270 nan 0.000 0.486 647 F N 2.273 122.322 119.950 0.165 0.000 2.396 647 F HA 0.247 4.777 4.527 0.005 0.000 0.343 647 F C 0.600 176.425 175.800 0.043 0.000 1.104 647 F CA 0.028 58.072 58.000 0.074 0.000 1.161 647 F CB 1.384 40.456 39.000 0.121 0.000 1.146 647 F HN 0.377 nan 8.300 nan 0.000 0.522 648 Q N 2.333 122.199 119.800 0.111 0.000 2.323 648 Q HA 0.605 4.947 4.340 0.004 0.000 0.271 648 Q C -1.232 174.788 176.000 0.034 0.000 1.048 648 Q CA -0.546 55.308 55.803 0.085 0.000 0.792 648 Q CB 2.025 30.796 28.738 0.055 0.000 1.280 648 Q HN 0.768 nan 8.270 nan 0.000 0.441 649 S N 3.072 118.826 115.700 0.090 0.000 2.547 649 S HA 0.583 5.056 4.470 0.004 0.000 0.270 649 S C -1.142 173.539 174.600 0.134 0.000 1.150 649 S CA -0.939 57.324 58.200 0.104 0.000 0.850 649 S CB 1.339 64.630 63.200 0.153 0.000 1.118 649 S HN 0.636 nan 8.310 nan 0.000 0.461 650 R N 1.379 121.956 120.500 0.129 0.000 2.774 650 R HA 0.389 4.731 4.340 0.004 0.000 0.269 650 R C 0.663 177.056 176.300 0.156 0.000 1.068 650 R CA 0.509 56.683 56.100 0.122 0.000 1.180 650 R CB 0.372 30.747 30.300 0.125 0.000 1.077 650 R HN 1.014 nan 8.270 nan 0.000 0.513 651 S N -1.687 114.083 115.700 0.117 0.000 3.041 651 S HA 0.243 4.716 4.470 0.004 0.000 0.250 651 S C 0.761 175.346 174.600 -0.026 0.000 0.898 651 S CA 0.069 58.327 58.200 0.096 0.000 1.100 651 S CB 0.163 63.400 63.200 0.060 0.000 1.149 651 S HN 1.030 nan 8.310 nan 0.000 0.540 652 G N 2.959 111.764 108.800 0.007 0.000 2.611 652 G HA2 -0.322 3.640 3.960 0.004 0.000 0.301 652 G HA3 -0.322 3.640 3.960 0.004 0.000 0.301 652 G C 0.095 174.891 174.900 -0.173 0.000 1.233 652 G CA 0.775 45.758 45.100 -0.195 0.000 0.993 652 G HN 0.480 nan 8.290 nan 0.000 0.553 653 D N 1.955 122.197 120.400 -0.262 0.000 2.349 653 D HA 0.429 5.071 4.640 0.004 0.000 0.214 653 D C 1.293 177.506 176.300 -0.146 0.000 1.063 653 D CA 0.794 54.697 54.000 -0.161 0.000 0.847 653 D CB 0.263 40.976 40.800 -0.146 0.000 0.933 653 D HN 0.738 nan 8.370 nan 0.000 0.513 654 A N 1.011 123.731 122.820 -0.166 0.000 2.322 654 A HA 0.212 4.534 4.320 0.004 0.000 0.269 654 A C 1.313 178.854 177.584 -0.072 0.000 1.094 654 A CA -0.405 51.562 52.037 -0.117 0.000 0.807 654 A CB 1.023 19.953 19.000 -0.116 0.000 1.047 654 A HN 0.010 nan 8.150 nan 0.000 0.487 655 M N 1.383 120.946 119.600 -0.061 0.000 2.202 655 M HA -0.058 4.424 4.480 0.004 0.000 0.262 655 M C 1.386 177.681 176.300 -0.007 0.000 1.063 655 M CA 2.503 57.779 55.300 -0.040 0.000 1.097 655 M CB -0.877 31.694 32.600 -0.048 0.000 1.382 655 M HN 1.692 nan 8.290 nan 0.000 0.413 656 G N -0.566 108.230 108.800 -0.007 0.000 2.176 656 G HA2 -0.277 3.685 3.960 0.004 0.000 0.253 656 G HA3 -0.277 3.685 3.960 0.004 0.000 0.253 656 G C 0.836 175.759 174.900 0.039 0.000 0.979 656 G CA 0.681 45.795 45.100 0.024 0.000 0.641 656 G HN 0.384 nan 8.290 nan 0.000 0.530 657 M N 0.480 120.097 119.600 0.029 0.000 2.082 657 M HA -0.108 4.375 4.480 0.004 0.000 0.258 657 M C 2.322 178.637 176.300 0.025 0.000 1.071 657 M CA 2.517 57.839 55.300 0.035 0.000 1.103 657 M CB -1.251 31.365 32.600 0.028 0.000 1.307 657 M HN 0.377 nan 8.290 nan 0.000 0.409 658 N N -0.210 118.495 118.700 0.008 0.000 2.106 658 N HA -0.115 4.627 4.740 0.004 0.000 0.188 658 N C 1.666 177.166 175.510 -0.018 0.000 1.029 658 N CA 1.260 54.307 53.050 -0.005 0.000 0.848 658 N CB -0.437 38.045 38.487 -0.009 0.000 1.007 658 N HN 0.357 nan 8.380 nan 0.000 0.423 659 M N 0.162 119.759 119.600 -0.006 0.000 2.080 659 M HA -0.148 4.334 4.480 0.004 0.000 0.260 659 M C 1.313 177.583 176.300 -0.050 0.000 1.068 659 M CA 1.474 56.765 55.300 -0.014 0.000 1.109 659 M CB -0.041 32.578 32.600 0.031 0.000 1.342 659 M HN 0.058 nan 8.290 nan 0.000 0.405 660 I N -0.060 120.525 120.570 0.026 0.000 2.315 660 I HA -0.212 3.960 4.170 0.004 0.000 0.248 660 I C 2.375 178.473 176.117 -0.031 0.000 1.117 660 I CA 1.184 62.538 61.300 0.091 0.000 1.404 660 I CB -1.356 36.768 38.000 0.207 0.000 1.071 660 I HN 0.331 nan 8.210 nan 0.000 0.419 661 S N 0.942 116.623 115.700 -0.032 0.000 2.356 661 S HA -0.177 4.295 4.470 0.004 0.000 0.223 661 S C 1.955 176.471 174.600 -0.140 0.000 1.032 661 S CA 1.313 59.478 58.200 -0.059 0.000 1.005 661 S CB -0.125 63.060 63.200 -0.025 0.000 0.867 661 S HN 0.428 nan 8.310 nan 0.000 0.449 662 K N 0.781 121.088 120.400 -0.155 0.000 2.026 662 K HA -0.039 4.284 4.320 0.004 0.000 0.208 662 K C 2.410 178.819 176.600 -0.319 0.000 1.048 662 K CA 1.191 57.367 56.287 -0.185 0.000 0.929 662 K CB -0.610 31.805 32.500 -0.141 0.000 0.713 662 K HN 0.412 nan 8.250 nan 0.000 0.439 663 G N 0.415 108.893 108.800 -0.536 0.000 2.432 663 G HA2 -0.235 3.727 3.960 0.004 0.000 0.219 663 G HA3 -0.235 3.727 3.960 0.004 0.000 0.219 663 G C 1.445 175.792 174.900 -0.922 0.000 1.135 663 G CA 1.278 45.738 45.100 -1.066 0.000 0.767 663 G HN 0.227 nan 8.290 nan 0.000 0.550 664 T N 0.199 114.404 114.554 -0.583 0.000 2.821 664 T HA -0.031 4.322 4.350 0.004 0.000 0.267 664 T C 2.121 176.600 174.700 -0.368 0.000 1.046 664 T CA 1.373 63.142 62.100 -0.552 0.000 1.139 664 T CB -0.061 68.545 68.868 -0.437 0.000 0.871 664 T HN 0.444 nan 8.240 nan 0.000 0.454 665 E N 0.612 120.665 120.200 -0.244 0.000 2.110 665 E HA -0.106 4.247 4.350 0.004 0.000 0.193 665 E C 2.157 178.691 176.600 -0.109 0.000 0.988 665 E CA 0.991 57.305 56.400 -0.142 0.000 0.804 665 E CB 0.089 29.721 29.700 -0.113 0.000 0.745 665 E HN 0.300 nan 8.360 nan 0.000 0.458 666 K N -0.428 119.888 120.400 -0.139 0.000 2.167 666 K HA 0.005 4.327 4.320 0.004 0.000 0.203 666 K C 1.840 178.444 176.600 0.006 0.000 1.052 666 K CA 0.886 57.130 56.287 -0.072 0.000 0.956 666 K CB 0.071 32.511 32.500 -0.099 0.000 0.735 666 K HN 0.081 nan 8.250 nan 0.000 0.451 667 A N 0.796 123.624 122.820 0.014 0.000 1.930 667 A HA -0.093 4.229 4.320 0.004 0.000 0.217 667 A C 1.996 179.702 177.584 0.204 0.000 1.175 667 A CA 1.117 53.260 52.037 0.177 0.000 0.627 667 A CB -0.534 18.669 19.000 0.339 0.000 0.815 667 A HN 0.167 nan 8.150 nan 0.000 0.443 668 L N -0.536 120.761 121.223 0.122 0.000 2.093 668 L HA -0.143 4.200 4.340 0.004 0.000 0.208 668 L C 2.924 179.884 176.870 0.151 0.000 1.085 668 L CA 1.407 56.342 54.840 0.158 0.000 0.755 668 L CB -0.465 41.648 42.059 0.090 0.000 0.904 668 L HN 0.544 nan 8.230 nan 0.000 0.435 669 S N 0.376 116.131 115.700 0.092 0.000 2.359 669 S HA -0.260 4.213 4.470 0.004 0.000 0.224 669 S C 2.083 176.782 174.600 0.164 0.000 1.035 669 S CA 1.896 60.148 58.200 0.087 0.000 1.018 669 S CB -0.049 63.171 63.200 0.033 0.000 0.876 669 S HN 0.238 nan 8.310 nan 0.000 0.448 670 K N 0.816 121.321 120.400 0.176 0.000 2.057 670 K HA 0.053 4.375 4.320 0.004 0.000 0.206 670 K C 1.994 178.784 176.600 0.317 0.000 1.050 670 K CA 1.320 57.748 56.287 0.234 0.000 0.935 670 K CB -0.859 31.784 32.500 0.238 0.000 0.715 670 K HN 0.405 nan 8.250 nan 0.000 0.439 671 L N 0.407 121.801 121.223 0.286 0.000 2.141 671 L HA -0.083 4.260 4.340 0.004 0.000 0.209 671 L C 2.047 179.067 176.870 0.250 0.000 1.094 671 L CA 2.057 57.047 54.840 0.249 0.000 0.763 671 L CB -0.847 41.349 42.059 0.229 0.000 0.908 671 L HN 0.466 nan 8.230 nan 0.000 0.437 672 H N -0.417 118.738 119.070 0.142 0.000 2.456 672 H HA -0.125 4.434 4.556 0.005 0.000 0.296 672 H C 2.014 177.375 175.328 0.055 0.000 1.079 672 H CA 1.982 58.088 56.048 0.098 0.000 1.322 672 H CB 0.162 29.960 29.762 0.061 0.000 1.388 672 H HN 0.543 nan 8.280 nan 0.000 0.538 673 E N -0.751 119.497 120.200 0.082 0.000 2.077 673 E HA -0.196 4.157 4.350 0.004 0.000 0.193 673 E C 1.484 177.924 176.600 -0.267 0.000 0.989 673 E CA 1.220 57.570 56.400 -0.083 0.000 0.800 673 E CB -0.107 29.555 29.700 -0.063 0.000 0.746 673 E HN 0.625 nan 8.360 nan 0.000 0.452 674 Y N -0.971 119.165 120.300 -0.273 0.000 2.395 674 Y HA -0.019 4.533 4.550 0.003 0.000 0.293 674 Y C 0.512 175.844 175.900 -0.947 0.000 1.123 674 Y CA 0.628 58.366 58.100 -0.604 0.000 1.227 674 Y CB 0.387 38.349 38.460 -0.830 0.000 1.012 674 Y HN -0.088 nan 8.280 nan 0.000 0.552 675 F N 0.561 120.387 119.950 -0.208 0.000 2.660 675 F HA 0.330 4.859 4.527 0.004 0.000 0.352 675 F C -1.890 173.699 175.800 -0.352 0.000 1.257 675 F CA -2.399 55.458 58.000 -0.239 0.000 1.200 675 F CB 1.090 39.957 39.000 -0.222 0.000 1.473 675 F HN -0.182 nan 8.300 nan 0.000 0.561 676 P HA -0.174 nan 4.420 nan 0.000 0.223 676 P C 0.797 177.940 177.300 -0.262 0.000 1.144 676 P CA 1.423 64.212 63.100 -0.519 0.000 0.783 676 P CB 0.395 31.923 31.700 -0.287 0.000 0.771 677 E N -0.884 119.262 120.200 -0.090 0.000 2.435 677 E HA 0.031 4.384 4.350 0.004 0.000 0.195 677 E C 1.138 177.757 176.600 0.032 0.000 1.029 677 E CA -0.195 56.202 56.400 -0.005 0.000 0.865 677 E CB -0.157 29.550 29.700 0.012 0.000 0.833 677 E HN 0.297 nan 8.360 nan 0.000 0.510 678 M N 2.047 121.672 119.600 0.041 0.000 2.217 678 M HA -0.026 4.456 4.480 0.004 0.000 0.352 678 M C -0.269 176.126 176.300 0.157 0.000 1.376 678 M CA 0.370 55.716 55.300 0.077 0.000 1.107 678 M CB 0.596 33.245 32.600 0.081 0.000 1.723 678 M HN -0.177 nan 8.290 nan 0.000 0.461 679 Q N 6.081 125.925 119.800 0.074 0.000 2.347 679 Q HA 0.375 4.717 4.340 0.004 0.000 0.262 679 Q C -1.377 174.636 176.000 0.021 0.000 0.980 679 Q CA -0.503 55.333 55.803 0.054 0.000 0.867 679 Q CB 0.941 29.693 28.738 0.023 0.000 1.242 679 Q HN 0.840 nan 8.270 nan 0.000 0.453 680 I N 5.893 126.472 120.570 0.014 0.000 2.329 680 I HA -0.068 4.104 4.170 0.004 0.000 0.295 680 I C 0.958 177.067 176.117 -0.013 0.000 1.109 680 I CA -0.195 61.105 61.300 -0.001 0.000 1.297 680 I CB 0.614 38.607 38.000 -0.011 0.000 1.433 680 I HN 0.724 nan 8.210 nan 0.000 0.509 681 L N 7.071 128.282 121.223 -0.021 0.000 2.109 681 L HA 0.226 4.568 4.340 0.004 0.000 0.207 681 L C 0.817 177.686 176.870 -0.001 0.000 1.086 681 L CA 1.180 56.010 54.840 -0.016 0.000 0.760 681 L CB -0.061 41.979 42.059 -0.031 0.000 0.910 681 L HN 0.688 nan 8.230 nan 0.000 0.437 682 A N -2.496 120.328 122.820 0.006 0.000 2.547 682 A HA 0.373 4.695 4.320 0.004 0.000 0.298 682 A C 0.314 177.923 177.584 0.041 0.000 1.062 682 A CA 0.114 52.166 52.037 0.026 0.000 0.748 682 A CB 0.231 19.257 19.000 0.044 0.000 1.288 682 A HN -0.129 nan 8.150 nan 0.000 0.396 683 V N 1.712 121.647 119.914 0.035 0.000 2.568 683 V HA 0.001 4.124 4.120 0.004 0.000 0.253 683 V C 1.004 177.148 176.094 0.083 0.000 1.072 683 V CA 2.772 65.097 62.300 0.041 0.000 1.084 683 V CB 0.140 31.969 31.823 0.011 0.000 0.676 683 V HN 1.389 nan 8.190 nan 0.000 0.469 684 S N -0.526 115.228 115.700 0.091 0.000 2.733 684 S HA 0.617 5.089 4.470 0.004 0.000 0.307 684 S C 0.373 175.062 174.600 0.148 0.000 1.127 684 S CA -0.008 58.269 58.200 0.128 0.000 1.097 684 S CB 1.119 64.382 63.200 0.104 0.000 1.003 684 S HN 0.481 nan 8.310 nan 0.000 0.477 685 G N 3.111 112.039 108.800 0.214 0.000 3.702 685 G HA2 0.228 4.191 3.960 0.004 0.000 0.288 685 G HA3 0.228 4.191 3.960 0.004 0.000 0.288 685 G C 0.365 175.455 174.900 0.316 0.000 1.193 685 G CA -0.657 44.604 45.100 0.269 0.000 0.952 685 G HN 0.816 nan 8.290 nan 0.000 0.544 686 N N -1.478 117.361 118.700 0.231 0.000 2.741 686 N HA -0.237 4.506 4.740 0.004 0.000 0.251 686 N C 0.266 175.914 175.510 0.230 0.000 1.112 686 N CA 0.807 53.968 53.050 0.186 0.000 0.750 686 N CB -1.606 36.961 38.487 0.133 0.000 1.119 686 N HN 0.552 nan 8.380 nan 0.000 0.561 687 Y N -0.534 119.854 120.300 0.147 0.000 2.485 687 Y HA 0.257 4.809 4.550 0.003 0.000 0.260 687 Y C 1.684 177.662 175.900 0.130 0.000 1.173 687 Y CA -0.118 58.060 58.100 0.130 0.000 1.252 687 Y CB 0.058 38.656 38.460 0.229 0.000 1.123 687 Y HN 0.347 nan 8.280 nan 0.000 0.524 688 C N -0.688 118.691 119.300 0.131 0.000 2.455 688 C HA -0.067 4.395 4.460 0.004 0.000 0.281 688 C C 1.170 176.151 174.990 -0.014 0.000 1.237 688 C CA 1.134 60.200 59.018 0.081 0.000 1.726 688 C CB -1.215 26.591 27.740 0.110 0.000 2.068 688 C HN 0.340 nan 8.230 nan 0.000 0.466 689 T N 0.631 115.177 114.554 -0.013 0.000 2.824 689 T HA 0.409 4.761 4.350 0.004 0.000 0.280 689 T C -1.073 173.653 174.700 0.043 0.000 0.995 689 T CA 0.057 62.174 62.100 0.029 0.000 1.009 689 T CB 1.504 70.379 68.868 0.012 0.000 0.955 689 T HN 0.328 nan 8.240 nan 0.000 0.452 690 D N 1.775 122.210 120.400 0.059 0.000 2.303 690 D HA 0.339 4.981 4.640 0.004 0.000 0.236 690 D C -0.047 176.282 176.300 0.048 0.000 1.068 690 D CA -0.485 53.548 54.000 0.056 0.000 0.830 690 D CB 0.425 41.263 40.800 0.063 0.000 1.109 690 D HN 0.493 nan 8.370 nan 0.000 0.496 691 K N 0.927 121.354 120.400 0.044 0.000 3.160 691 K HA -0.229 4.093 4.320 0.004 0.000 0.280 691 K C -0.698 175.918 176.600 0.027 0.000 1.154 691 K CA 0.731 57.040 56.287 0.037 0.000 0.822 691 K CB -0.933 31.590 32.500 0.039 0.000 1.239 691 K HN 0.342 nan 8.250 nan 0.000 0.489 692 K N 0.107 120.522 120.400 0.025 0.000 2.498 692 K HA 0.335 4.657 4.320 0.004 0.000 0.254 692 K C -2.719 173.887 176.600 0.010 0.000 0.933 692 K CA -1.982 54.315 56.287 0.016 0.000 0.806 692 K CB 1.682 34.196 32.500 0.023 0.000 1.301 692 K HN -0.226 nan 8.250 nan 0.000 0.432 693 P HA 0.208 nan 4.420 nan 0.000 0.268 693 P C -1.362 175.935 177.300 -0.005 0.000 1.204 693 P CA -0.309 62.783 63.100 -0.013 0.000 0.768 693 P CB 1.001 32.680 31.700 -0.034 0.000 0.842 694 A N 2.357 125.179 122.820 0.004 0.000 2.513 694 A HA 0.550 4.873 4.320 0.004 0.000 0.296 694 A C 0.869 178.474 177.584 0.035 0.000 1.052 694 A CA -0.130 51.912 52.037 0.009 0.000 0.714 694 A CB 1.176 20.175 19.000 -0.001 0.000 1.279 694 A HN 0.401 nan 8.150 nan 0.000 0.397 695 A N 1.932 124.776 122.820 0.039 0.000 2.019 695 A HA -0.059 4.263 4.320 0.004 0.000 0.219 695 A C 1.747 179.389 177.584 0.097 0.000 1.164 695 A CA 1.796 53.893 52.037 0.100 0.000 0.644 695 A CB -0.543 18.506 19.000 0.082 0.000 0.805 695 A HN 1.178 nan 8.150 nan 0.000 0.449 696 I N -0.235 120.333 120.570 -0.004 0.000 2.286 696 I HA -0.267 3.905 4.170 0.004 0.000 0.248 696 I C 1.841 177.917 176.117 -0.068 0.000 1.115 696 I CA 1.520 62.761 61.300 -0.098 0.000 1.392 696 I CB -0.157 37.687 38.000 -0.260 0.000 1.065 696 I HN 0.290 nan 8.210 nan 0.000 0.418 697 N N 0.452 119.151 118.700 -0.002 0.000 2.188 697 N HA -0.246 4.496 4.740 0.004 0.000 0.184 697 N C 1.457 177.029 175.510 0.102 0.000 1.018 697 N CA 1.406 54.475 53.050 0.032 0.000 0.858 697 N CB -0.618 37.906 38.487 0.061 0.000 0.989 697 N HN 0.608 nan 8.380 nan 0.000 0.426 698 W N 1.536 122.809 121.300 -0.044 0.000 2.355 698 W HA -0.070 4.592 4.660 0.004 0.000 0.309 698 W C 1.459 177.954 176.519 -0.039 0.000 1.206 698 W CA 0.876 58.206 57.345 -0.024 0.000 1.284 698 W CB -0.151 29.308 29.460 -0.003 0.000 1.145 698 W HN -0.011 nan 8.180 nan 0.000 0.502 699 I N 0.259 120.809 120.570 -0.033 0.000 2.480 699 I HA -0.186 3.987 4.170 0.004 0.000 0.251 699 I C 1.937 177.945 176.117 -0.181 0.000 1.124 699 I CA 1.314 62.514 61.300 -0.167 0.000 1.444 699 I CB -0.400 37.568 38.000 -0.053 0.000 1.098 699 I HN -0.146 nan 8.210 nan 0.000 0.428 700 E N 0.341 120.450 120.200 -0.153 0.000 2.364 700 E HA 0.221 4.573 4.350 0.004 0.000 0.196 700 E C 0.562 177.089 176.600 -0.122 0.000 0.990 700 E CA 0.502 56.807 56.400 -0.158 0.000 0.886 700 E CB 0.547 30.125 29.700 -0.205 0.000 0.866 700 E HN 0.404 nan 8.360 nan 0.000 0.493 701 G N 0.676 109.414 108.800 -0.104 0.000 2.730 701 G HA2 -0.239 3.723 3.960 0.004 0.000 0.686 701 G HA3 -0.239 3.723 3.960 0.004 0.000 0.686 701 G C -0.734 174.145 174.900 -0.035 0.000 1.343 701 G CA -0.181 44.878 45.100 -0.069 0.000 0.826 701 G HN 0.209 nan 8.290 nan 0.000 0.582 702 R N 0.356 120.853 120.500 -0.005 0.000 2.536 702 R HA 0.577 4.919 4.340 0.004 0.000 0.269 702 R C 0.943 177.261 176.300 0.029 0.000 1.113 702 R CA 0.755 56.864 56.100 0.014 0.000 0.948 702 R CB 1.067 31.381 30.300 0.024 0.000 1.237 702 R HN 2.830 nan 8.270 nan 0.000 0.441 703 G N 3.223 112.044 108.800 0.034 0.000 2.536 703 G HA2 -0.315 3.648 3.960 0.004 0.000 0.280 703 G HA3 -0.315 3.648 3.960 0.004 0.000 0.280 703 G C -1.093 173.821 174.900 0.024 0.000 1.152 703 G CA 0.253 45.374 45.100 0.035 0.000 0.970 703 G HN 0.468 nan 8.290 nan 0.000 0.549 704 K N 1.058 121.472 120.400 0.024 0.000 2.213 704 K HA 0.697 5.019 4.320 0.004 0.000 0.270 704 K C -0.334 176.270 176.600 0.007 0.000 1.002 704 K CA 0.014 56.309 56.287 0.013 0.000 0.868 704 K CB 1.738 34.245 32.500 0.012 0.000 1.093 704 K HN 0.501 nan 8.250 nan 0.000 0.454 705 S N 1.678 117.372 115.700 -0.010 0.000 2.429 705 S HA 0.571 5.044 4.470 0.004 0.000 0.302 705 S C -0.702 173.885 174.600 -0.022 0.000 1.115 705 S CA -0.839 57.345 58.200 -0.027 0.000 1.095 705 S CB 0.840 64.007 63.200 -0.055 0.000 0.987 705 S HN 0.247 nan 8.310 nan 0.000 0.474 706 V N 3.204 123.108 119.914 -0.017 0.000 2.876 706 V HA 0.683 4.805 4.120 0.004 0.000 0.312 706 V C -0.532 175.556 176.094 -0.012 0.000 1.085 706 V CA -0.774 61.519 62.300 -0.011 0.000 0.945 706 V CB 2.107 33.927 31.823 -0.005 0.000 1.017 706 V HN 0.598 nan 8.190 nan 0.000 0.428 707 V N 3.015 122.925 119.914 -0.007 0.000 2.735 707 V HA 0.801 4.923 4.120 0.004 0.000 0.310 707 V C -0.913 175.183 176.094 0.004 0.000 1.061 707 V CA -0.184 62.116 62.300 -0.001 0.000 0.913 707 V CB 1.882 33.706 31.823 0.001 0.000 1.005 707 V HN 1.135 nan 8.190 nan 0.000 0.428 708 C N 5.352 124.653 119.300 0.001 0.000 2.994 708 C HA 0.958 5.420 4.460 0.004 0.000 0.304 708 C C -0.926 174.046 174.990 -0.030 0.000 1.273 708 C CA 0.044 59.058 59.018 -0.007 0.000 1.537 708 C CB 1.629 29.361 27.740 -0.013 0.000 2.001 708 C HN 1.130 nan 8.230 nan 0.000 0.471 709 E N 2.347 122.520 120.200 -0.045 0.000 2.423 709 E HA 0.770 5.122 4.350 0.004 0.000 0.280 709 E C -1.441 175.091 176.600 -0.114 0.000 1.030 709 E CA -0.727 55.595 56.400 -0.130 0.000 0.812 709 E CB 1.665 31.332 29.700 -0.054 0.000 1.313 709 E HN 1.301 nan 8.360 nan 0.000 0.456 710 A N 0.599 123.291 122.820 -0.212 0.000 2.583 710 A HA 0.556 4.878 4.320 0.004 0.000 0.292 710 A C -1.788 175.716 177.584 -0.133 0.000 1.045 710 A CA -0.609 51.363 52.037 -0.109 0.000 0.672 710 A CB 1.756 20.713 19.000 -0.071 0.000 1.283 710 A HN 0.389 nan 8.150 nan 0.000 0.419 711 V N 2.407 122.311 119.914 -0.016 0.000 2.444 711 V HA 0.463 4.585 4.120 0.004 0.000 0.294 711 V C -0.846 175.259 176.094 0.019 0.000 1.022 711 V CA -0.511 61.810 62.300 0.034 0.000 0.850 711 V CB 1.501 33.385 31.823 0.102 0.000 0.992 711 V HN 0.655 nan 8.190 nan 0.000 0.426 712 I N 6.596 127.174 120.570 0.014 0.000 2.312 712 I HA 0.417 4.589 4.170 0.004 0.000 0.290 712 I C -2.385 173.746 176.117 0.022 0.000 1.008 712 I CA -3.006 58.302 61.300 0.013 0.000 1.226 712 I CB 1.314 39.317 38.000 0.004 0.000 1.371 712 I HN 0.344 nan 8.210 nan 0.000 0.468 713 P HA 0.061 nan 4.420 nan 0.000 0.266 713 P C 0.728 178.039 177.300 0.019 0.000 1.195 713 P CA 0.065 63.178 63.100 0.022 0.000 0.768 713 P CB 0.835 32.546 31.700 0.018 0.000 0.838 714 A N 4.103 126.935 122.820 0.019 0.000 1.958 714 A HA -0.283 4.039 4.320 0.004 0.000 0.221 714 A C 2.086 179.679 177.584 0.014 0.000 1.178 714 A CA 2.078 54.126 52.037 0.017 0.000 0.642 714 A CB -1.114 17.895 19.000 0.016 0.000 0.816 714 A HN 0.603 nan 8.150 nan 0.000 0.453 715 K N -0.467 119.941 120.400 0.014 0.000 2.025 715 K HA -0.077 4.246 4.320 0.004 0.000 0.207 715 K C 1.725 178.333 176.600 0.014 0.000 1.049 715 K CA 1.584 57.879 56.287 0.013 0.000 0.933 715 K CB -0.265 32.242 32.500 0.012 0.000 0.714 715 K HN 0.221 nan 8.250 nan 0.000 0.438 716 V N 0.915 120.837 119.914 0.014 0.000 2.490 716 V HA -0.199 3.924 4.120 0.004 0.000 0.250 716 V C 2.241 178.344 176.094 0.015 0.000 1.061 716 V CA 1.340 63.649 62.300 0.014 0.000 1.064 716 V CB -0.071 31.760 31.823 0.014 0.000 0.670 716 V HN 0.178 nan 8.190 nan 0.000 0.461 717 V N -0.095 119.827 119.914 0.014 0.000 2.427 717 V HA -0.207 3.915 4.120 0.004 0.000 0.248 717 V C 2.550 178.652 176.094 0.013 0.000 1.051 717 V CA 1.883 64.191 62.300 0.012 0.000 1.048 717 V CB -0.721 31.108 31.823 0.010 0.000 0.666 717 V HN 0.484 nan 8.190 nan 0.000 0.456 718 R N -0.054 120.454 120.500 0.014 0.000 2.057 718 R HA -0.108 4.235 4.340 0.004 0.000 0.229 718 R C 2.361 178.674 176.300 0.022 0.000 1.136 718 R CA 1.627 57.736 56.100 0.016 0.000 0.952 718 R CB -0.263 30.045 30.300 0.014 0.000 0.848 718 R HN 0.560 nan 8.270 nan 0.000 0.430 719 E N 0.005 120.217 120.200 0.020 0.000 2.046 719 E HA -0.115 4.237 4.350 0.004 0.000 0.190 719 E C 2.038 178.653 176.600 0.025 0.000 0.982 719 E CA 1.262 57.674 56.400 0.021 0.000 0.800 719 E CB 0.175 29.884 29.700 0.016 0.000 0.756 719 E HN 0.062 nan 8.360 nan 0.000 0.449 720 V N 0.921 120.849 119.914 0.023 0.000 2.331 720 V HA -0.133 3.989 4.120 0.004 0.000 0.242 720 V C 2.065 178.180 176.094 0.034 0.000 1.034 720 V CA 1.197 63.512 62.300 0.026 0.000 1.027 720 V CB -0.241 31.594 31.823 0.021 0.000 0.667 720 V HN 0.227 nan 8.190 nan 0.000 0.457 721 L N -0.214 121.028 121.223 0.031 0.000 2.558 721 L HA 0.149 4.492 4.340 0.004 0.000 0.225 721 L C 0.712 177.607 176.870 0.041 0.000 1.128 721 L CA 0.091 54.951 54.840 0.033 0.000 0.868 721 L CB -0.221 41.849 42.059 0.018 0.000 1.006 721 L HN 0.261 nan 8.230 nan 0.000 0.454 722 K N 0.613 121.043 120.400 0.049 0.000 3.096 722 K HA -0.187 4.135 4.320 0.004 0.000 0.266 722 K C 0.147 176.752 176.600 0.009 0.000 1.043 722 K CA 1.040 57.366 56.287 0.065 0.000 0.758 722 K CB -2.333 30.276 32.500 0.181 0.000 1.260 722 K HN 0.494 nan 8.250 nan 0.000 0.481 723 T N -1.953 112.597 114.554 -0.006 0.000 2.630 723 T HA 0.554 4.906 4.350 0.004 0.000 0.300 723 T C -1.179 173.514 174.700 -0.012 0.000 1.261 723 T CA 0.324 62.407 62.100 -0.029 0.000 1.060 723 T CB 1.618 70.452 68.868 -0.058 0.000 1.670 723 T HN 0.307 nan 8.240 nan 0.000 0.473 724 T N -1.279 113.266 114.554 -0.015 0.000 2.916 724 T HA 0.517 4.869 4.350 0.004 0.000 0.292 724 T C 1.046 175.745 174.700 -0.002 0.000 1.064 724 T CA -0.025 62.072 62.100 -0.004 0.000 1.011 724 T CB 1.120 69.985 68.868 -0.004 0.000 1.152 724 T HN 0.459 nan 8.240 nan 0.000 0.510 725 T N 0.372 114.929 114.554 0.006 0.000 2.746 725 T HA -0.086 4.266 4.350 0.004 0.000 0.267 725 T C 1.659 176.367 174.700 0.012 0.000 1.039 725 T CA 1.807 63.915 62.100 0.013 0.000 1.142 725 T CB -0.408 68.473 68.868 0.020 0.000 0.866 725 T HN 0.836 nan 8.240 nan 0.000 0.444 726 E N 0.750 120.955 120.200 0.009 0.000 2.077 726 E HA -0.138 4.215 4.350 0.004 0.000 0.193 726 E C 2.376 178.977 176.600 0.002 0.000 0.989 726 E CA 1.063 57.468 56.400 0.007 0.000 0.800 726 E CB -0.200 29.503 29.700 0.005 0.000 0.746 726 E HN 0.469 nan 8.360 nan 0.000 0.452 727 A N 1.076 123.893 122.820 -0.005 0.000 1.902 727 A HA -0.188 4.135 4.320 0.004 0.000 0.217 727 A C 2.213 179.789 177.584 -0.013 0.000 1.181 727 A CA 1.602 53.631 52.037 -0.014 0.000 0.623 727 A CB -0.431 18.553 19.000 -0.026 0.000 0.818 727 A HN 0.282 nan 8.150 nan 0.000 0.443 728 M N -0.465 119.129 119.600 -0.010 0.000 2.080 728 M HA -0.137 4.345 4.480 0.004 0.000 0.260 728 M C 2.229 178.532 176.300 0.005 0.000 1.068 728 M CA 1.557 56.854 55.300 -0.006 0.000 1.109 728 M CB -1.186 31.413 32.600 -0.001 0.000 1.342 728 M HN 0.434 nan 8.290 nan 0.000 0.405 729 I N -0.344 120.234 120.570 0.013 0.000 2.226 729 I HA -0.266 3.906 4.170 0.004 0.000 0.245 729 I C 2.388 178.516 176.117 0.018 0.000 1.100 729 I CA 1.208 62.522 61.300 0.023 0.000 1.374 729 I CB -0.401 37.616 38.000 0.028 0.000 1.057 729 I HN 0.244 nan 8.210 nan 0.000 0.413 730 E N 0.565 120.770 120.200 0.009 0.000 2.072 730 E HA -0.144 4.209 4.350 0.004 0.000 0.191 730 E C 2.177 178.779 176.600 0.004 0.000 0.985 730 E CA 1.057 57.461 56.400 0.006 0.000 0.801 730 E CB -0.075 29.626 29.700 0.001 0.000 0.750 730 E HN 0.237 nan 8.360 nan 0.000 0.452 731 V N 0.802 120.714 119.914 -0.003 0.000 2.379 731 V HA -0.212 3.910 4.120 0.004 0.000 0.245 731 V C 2.124 178.219 176.094 0.003 0.000 1.044 731 V CA 1.842 64.137 62.300 -0.007 0.000 1.036 731 V CB -0.696 31.115 31.823 -0.020 0.000 0.664 731 V HN 0.323 nan 8.190 nan 0.000 0.453 732 N N 0.413 119.121 118.700 0.012 0.000 2.058 732 N HA -0.157 4.586 4.740 0.004 0.000 0.191 732 N C 1.695 177.228 175.510 0.039 0.000 1.037 732 N CA 1.828 54.894 53.050 0.026 0.000 0.848 732 N CB -0.236 38.271 38.487 0.034 0.000 1.021 732 N HN 0.432 nan 8.380 nan 0.000 0.422 733 I N 0.510 121.103 120.570 0.037 0.000 2.163 733 I HA -0.275 3.897 4.170 0.004 0.000 0.243 733 I C 1.642 177.783 176.117 0.040 0.000 1.085 733 I CA 1.048 62.374 61.300 0.043 0.000 1.347 733 I CB -0.335 37.685 38.000 0.034 0.000 1.044 733 I HN 0.309 nan 8.210 nan 0.000 0.408 734 N N 0.384 119.099 118.700 0.025 0.000 2.409 734 N HA -0.146 4.596 4.740 0.004 0.000 0.179 734 N C 1.673 177.190 175.510 0.011 0.000 1.032 734 N CA 0.860 53.920 53.050 0.017 0.000 0.898 734 N CB 0.090 38.581 38.487 0.008 0.000 0.971 734 N HN 0.474 nan 8.380 nan 0.000 0.441 735 K N 0.975 121.380 120.400 0.009 0.000 2.159 735 K HA 0.091 4.413 4.320 0.004 0.000 0.210 735 K C 1.240 177.841 176.600 0.001 0.000 1.026 735 K CA 0.267 56.551 56.287 -0.005 0.000 0.959 735 K CB 0.123 32.614 32.500 -0.015 0.000 0.890 735 K HN -0.137 nan 8.250 nan 0.000 0.459 736 N N 1.099 119.813 118.700 0.024 0.000 2.309 736 N HA -0.082 4.660 4.740 0.004 0.000 0.182 736 N C 1.751 177.352 175.510 0.152 0.000 1.018 736 N CA 0.957 54.039 53.050 0.053 0.000 0.876 736 N CB 0.045 38.576 38.487 0.074 0.000 0.972 736 N HN 0.262 nan 8.380 nan 0.000 0.434 737 L N -0.816 120.500 121.223 0.156 0.000 2.416 737 L HA 0.118 4.460 4.340 0.004 0.000 0.188 737 L C 2.075 179.054 176.870 0.182 0.000 1.145 737 L CA 0.271 55.253 54.840 0.238 0.000 0.826 737 L CB -0.611 41.530 42.059 0.137 0.000 1.064 737 L HN -0.157 nan 8.230 nan 0.000 0.490 738 V N 0.656 120.627 119.914 0.094 0.000 2.307 738 V HA -0.163 3.960 4.120 0.004 0.000 0.245 738 V C 2.607 178.721 176.094 0.034 0.000 1.045 738 V CA 2.068 64.405 62.300 0.062 0.000 1.024 738 V CB -1.383 30.462 31.823 0.037 0.000 0.651 738 V HN 0.592 nan 8.190 nan 0.000 0.449 739 G N -0.413 108.393 108.800 0.010 0.000 2.459 739 G HA2 -0.250 3.712 3.960 0.004 0.000 0.217 739 G HA3 -0.250 3.712 3.960 0.004 0.000 0.217 739 G C 1.855 176.717 174.900 -0.063 0.000 1.183 739 G CA 1.216 46.301 45.100 -0.026 0.000 0.776 739 G HN 0.500 nan 8.290 nan 0.000 0.552 740 S N 0.953 116.587 115.700 -0.109 0.000 2.382 740 S HA -0.012 4.461 4.470 0.004 0.000 0.228 740 S C 2.744 177.231 174.600 -0.188 0.000 1.027 740 S CA 1.203 59.239 58.200 -0.275 0.000 0.991 740 S CB -0.321 62.507 63.200 -0.621 0.000 0.823 740 S HN 0.604 nan 8.310 nan 0.000 0.469 741 A N 1.703 124.531 122.820 0.013 0.000 1.898 741 A HA -0.053 4.270 4.320 0.004 0.000 0.216 741 A C 2.060 179.654 177.584 0.017 0.000 1.181 741 A CA 1.343 53.435 52.037 0.092 0.000 0.620 741 A CB -0.494 18.593 19.000 0.145 0.000 0.819 741 A HN 0.359 nan 8.150 nan 0.000 0.442 742 M N -0.190 119.409 119.600 -0.001 0.000 2.213 742 M HA -0.046 4.436 4.480 0.004 0.000 0.263 742 M C 2.222 178.504 176.300 -0.031 0.000 1.062 742 M CA 1.288 56.580 55.300 -0.012 0.000 1.105 742 M CB -1.549 31.044 32.600 -0.013 0.000 1.385 742 M HN 0.468 nan 8.290 nan 0.000 0.417 743 A N -0.610 122.175 122.820 -0.058 0.000 2.208 743 A HA 0.397 4.719 4.320 0.004 0.000 0.209 743 A C 1.508 179.046 177.584 -0.076 0.000 1.161 743 A CA 0.806 52.799 52.037 -0.073 0.000 0.782 743 A CB -0.855 18.085 19.000 -0.101 0.000 0.816 743 A HN 0.647 nan 8.150 nan 0.000 0.477 744 G N -0.184 108.576 108.800 -0.066 0.000 2.289 744 G HA2 -0.164 3.798 3.960 0.004 0.000 0.280 744 G HA3 -0.164 3.798 3.960 0.004 0.000 0.280 744 G C 0.157 174.999 174.900 -0.096 0.000 1.089 744 G CA 0.538 45.605 45.100 -0.055 0.000 0.939 744 G HN 1.025 nan 8.290 nan 0.000 0.499 745 S N -0.546 115.057 115.700 -0.162 0.000 2.554 745 S HA 0.742 5.214 4.470 0.004 0.000 0.278 745 S C 0.407 174.881 174.600 -0.210 0.000 1.242 745 S CA -0.823 57.218 58.200 -0.266 0.000 1.051 745 S CB 0.437 63.333 63.200 -0.507 0.000 0.986 745 S HN 0.401 nan 8.310 nan 0.000 0.502 746 I N 4.183 124.610 120.570 -0.238 0.000 2.382 746 I HA 0.390 4.562 4.170 0.004 0.000 0.285 746 I C 1.252 177.046 176.117 -0.538 0.000 1.007 746 I CA 0.147 61.282 61.300 -0.275 0.000 1.142 746 I CB 0.263 38.157 38.000 -0.178 0.000 1.289 746 I HN 1.027 nan 8.210 nan 0.000 0.453 747 G N 4.885 113.093 108.800 -0.987 0.000 2.179 747 G HA2 -0.216 3.746 3.960 0.004 0.000 0.260 747 G HA3 -0.216 3.746 3.960 0.004 0.000 0.260 747 G C 0.800 175.300 174.900 -0.667 0.000 0.977 747 G CA 0.085 44.319 45.100 -1.443 0.000 0.641 747 G HN 0.933 nan 8.290 nan 0.000 0.533 748 G N -0.260 108.203 108.800 -0.562 0.000 4.420 748 G HA2 0.484 4.447 3.960 0.004 0.000 0.299 748 G HA3 0.484 4.447 3.960 0.004 0.000 0.299 748 G C 0.048 174.632 174.900 -0.526 0.000 1.343 748 G CA -0.482 44.361 45.100 -0.428 0.000 1.272 748 G HN 0.367 nan 8.290 nan 0.000 0.610 749 Y N 1.586 121.792 120.300 -0.157 0.000 2.960 749 Y HA 0.232 4.785 4.550 0.004 0.000 0.393 749 Y C 0.758 176.659 175.900 0.000 0.000 1.118 749 Y CA -0.848 57.220 58.100 -0.053 0.000 1.850 749 Y CB -0.376 38.082 38.460 -0.003 0.000 1.827 749 Y HN 0.599 nan 8.280 nan 0.000 0.463 750 N N -2.023 116.682 118.700 0.009 0.000 2.853 750 N HA 0.669 5.411 4.740 0.004 0.000 0.258 750 N C 0.142 175.660 175.510 0.014 0.000 1.444 750 N CA -0.501 52.574 53.050 0.043 0.000 0.837 750 N CB 0.770 39.292 38.487 0.057 0.000 1.489 750 N HN -0.070 nan 8.380 nan 0.000 0.529 751 A N -0.477 122.374 122.820 0.052 0.000 1.862 751 A HA 0.090 4.412 4.320 0.004 0.000 0.211 751 A C 0.742 178.392 177.584 0.110 0.000 1.220 751 A CA 1.505 53.565 52.037 0.038 0.000 0.616 751 A CB -0.938 18.065 19.000 0.004 0.000 0.878 751 A HN 0.971 nan 8.150 nan 0.000 0.453 752 H N -4.633 114.418 119.070 -0.031 0.000 3.186 752 H HA 0.657 5.216 4.556 0.004 0.000 0.219 752 H C 0.756 176.061 175.328 -0.039 0.000 1.393 752 H CA 0.043 56.068 56.048 -0.037 0.000 1.183 752 H CB -0.100 29.643 29.762 -0.032 0.000 2.346 752 H HN 0.256 nan 8.280 nan 0.000 0.535 753 A N 1.373 124.177 122.820 -0.025 0.000 1.917 753 A HA -0.165 4.157 4.320 0.004 0.000 0.219 753 A C 2.607 180.100 177.584 -0.151 0.000 1.182 753 A CA 2.105 54.081 52.037 -0.102 0.000 0.633 753 A CB -0.974 18.000 19.000 -0.043 0.000 0.819 753 A HN 0.764 nan 8.150 nan 0.000 0.448 754 A N 0.031 122.784 122.820 -0.111 0.000 1.948 754 A HA -0.265 4.058 4.320 0.004 0.000 0.220 754 A C 1.961 179.458 177.584 -0.144 0.000 1.177 754 A CA 2.046 54.006 52.037 -0.128 0.000 0.636 754 A CB -0.696 18.252 19.000 -0.085 0.000 0.815 754 A HN 0.568 nan 8.150 nan 0.000 0.449 755 N N -0.182 118.432 118.700 -0.145 0.000 2.084 755 N HA -0.126 4.616 4.740 0.004 0.000 0.190 755 N C 1.500 176.904 175.510 -0.177 0.000 1.030 755 N CA 1.673 54.638 53.050 -0.141 0.000 0.849 755 N CB -0.446 37.957 38.487 -0.139 0.000 1.012 755 N HN 0.450 nan 8.380 nan 0.000 0.423 756 I N 0.282 120.698 120.570 -0.255 0.000 2.202 756 I HA -0.164 4.008 4.170 0.004 0.000 0.242 756 I C 2.251 178.278 176.117 -0.150 0.000 1.091 756 I CA 0.578 61.764 61.300 -0.191 0.000 1.368 756 I CB -0.543 37.334 38.000 -0.205 0.000 1.058 756 I HN -0.112 nan 8.210 nan 0.000 0.410 757 V N 0.171 119.957 119.914 -0.213 0.000 2.287 757 V HA -0.322 3.800 4.120 0.004 0.000 0.248 757 V C 2.478 178.339 176.094 -0.388 0.000 1.053 757 V CA 2.526 64.611 62.300 -0.359 0.000 1.027 757 V CB -1.076 30.451 31.823 -0.494 0.000 0.646 757 V HN 0.472 nan 8.190 nan 0.000 0.447 758 T N 0.303 114.702 114.554 -0.258 0.000 2.708 758 T HA -0.167 4.186 4.350 0.004 0.000 0.266 758 T C 2.060 176.751 174.700 -0.015 0.000 1.037 758 T CA 1.655 63.676 62.100 -0.132 0.000 1.146 758 T CB -0.472 68.343 68.868 -0.090 0.000 0.865 758 T HN 0.574 nan 8.240 nan 0.000 0.435 759 A N 1.168 123.972 122.820 -0.026 0.000 1.877 759 A HA -0.036 4.286 4.320 0.004 0.000 0.216 759 A C 2.298 179.911 177.584 0.048 0.000 1.186 759 A CA 1.323 53.365 52.037 0.008 0.000 0.620 759 A CB -0.791 18.201 19.000 -0.012 0.000 0.822 759 A HN 0.539 nan 8.150 nan 0.000 0.443 760 I N -2.041 118.569 120.570 0.066 0.000 2.315 760 I HA -0.229 3.943 4.170 0.004 0.000 0.248 760 I C 2.356 178.592 176.117 0.198 0.000 1.117 760 I CA 1.107 62.475 61.300 0.113 0.000 1.404 760 I CB -0.454 37.618 38.000 0.120 0.000 1.071 760 I HN 0.314 nan 8.210 nan 0.000 0.419 761 Y N 1.010 121.296 120.300 -0.024 0.000 2.128 761 Y HA -0.205 4.347 4.550 0.003 0.000 0.284 761 Y C 2.472 178.366 175.900 -0.011 0.000 1.154 761 Y CA 1.146 59.235 58.100 -0.018 0.000 1.149 761 Y CB -0.719 37.732 38.460 -0.015 0.000 0.976 761 Y HN 0.092 nan 8.280 nan 0.000 0.505 762 I N -0.805 119.859 120.570 0.157 0.000 2.315 762 I HA -0.291 3.882 4.170 0.004 0.000 0.248 762 I C 2.490 178.637 176.117 0.051 0.000 1.117 762 I CA 1.179 62.529 61.300 0.083 0.000 1.404 762 I CB -0.563 37.477 38.000 0.065 0.000 1.071 762 I HN 0.131 nan 8.210 nan 0.000 0.419 763 A N -0.434 122.415 122.820 0.049 0.000 1.929 763 A HA -0.160 4.163 4.320 0.004 0.000 0.216 763 A C 2.047 179.637 177.584 0.011 0.000 1.176 763 A CA 1.236 53.290 52.037 0.029 0.000 0.628 763 A CB -0.788 18.230 19.000 0.030 0.000 0.816 763 A HN 0.563 nan 8.150 nan 0.000 0.444 764 C N -0.625 118.676 119.300 0.001 0.000 2.614 764 C HA 0.500 4.962 4.460 0.004 0.000 0.299 764 C C 1.732 176.686 174.990 -0.059 0.000 1.293 764 C CA -0.191 58.806 59.018 -0.034 0.000 1.713 764 C CB -1.209 26.499 27.740 -0.053 0.000 1.890 764 C HN 1.024 nan 8.230 nan 0.000 0.602 765 G N 1.399 110.175 108.800 -0.039 0.000 2.198 765 G HA2 -0.190 3.772 3.960 0.004 0.000 0.260 765 G HA3 -0.190 3.772 3.960 0.004 0.000 0.260 765 G C 0.044 174.893 174.900 -0.085 0.000 1.025 765 G CA 0.110 45.184 45.100 -0.044 0.000 0.769 765 G HN 0.528 nan 8.290 nan 0.000 0.507 766 Q N -0.152 119.565 119.800 -0.138 0.000 2.222 766 Q HA 0.374 4.717 4.340 0.004 0.000 0.211 766 Q C -0.130 175.815 176.000 -0.093 0.000 1.013 766 Q CA -0.550 55.101 55.803 -0.253 0.000 0.993 766 Q CB 0.549 28.854 28.738 -0.723 0.000 1.151 766 Q HN 0.307 nan 8.270 nan 0.000 0.544 767 D N 0.024 120.387 120.400 -0.063 0.000 2.411 767 D HA 0.278 4.920 4.640 0.004 0.000 0.225 767 D C 0.318 176.732 176.300 0.190 0.000 1.156 767 D CA -0.159 53.873 54.000 0.054 0.000 0.874 767 D CB 0.935 41.759 40.800 0.041 0.000 1.034 767 D HN 0.521 nan 8.370 nan 0.000 0.502 768 A N 3.660 126.584 122.820 0.173 0.000 2.076 768 A HA -0.098 4.225 4.320 0.004 0.000 0.220 768 A C 2.037 179.686 177.584 0.109 0.000 1.160 768 A CA 1.629 53.774 52.037 0.181 0.000 0.653 768 A CB -0.203 18.863 19.000 0.109 0.000 0.801 768 A HN 0.603 nan 8.150 nan 0.000 0.455 769 A N -0.880 121.993 122.820 0.088 0.000 2.067 769 A HA -0.135 4.188 4.320 0.004 0.000 0.219 769 A C 1.903 179.525 177.584 0.063 0.000 1.158 769 A CA 1.283 53.355 52.037 0.057 0.000 0.661 769 A CB -0.392 18.636 19.000 0.046 0.000 0.801 769 A HN 0.652 nan 8.150 nan 0.000 0.452 770 Q N -0.629 119.238 119.800 0.111 0.000 2.482 770 Q HA -0.083 4.259 4.340 0.004 0.000 0.209 770 Q C 1.478 177.519 176.000 0.068 0.000 0.961 770 Q CA 0.487 56.363 55.803 0.122 0.000 0.945 770 Q CB -0.181 28.670 28.738 0.190 0.000 1.012 770 Q HN 0.743 nan 8.270 nan 0.000 0.515 771 N N 0.029 118.723 118.700 -0.009 0.000 2.289 771 N HA -0.143 4.599 4.740 0.004 0.000 0.184 771 N C 1.372 176.838 175.510 -0.074 0.000 1.016 771 N CA 0.833 53.801 53.050 -0.137 0.000 0.872 771 N CB 0.039 38.440 38.487 -0.143 0.000 0.973 771 N HN 0.000 nan 8.380 nan 0.000 0.433 772 V N -0.179 119.719 119.914 -0.027 0.000 2.220 772 V HA -0.221 3.902 4.120 0.004 0.000 0.250 772 V C 2.265 178.351 176.094 -0.014 0.000 1.056 772 V CA 2.262 64.549 62.300 -0.020 0.000 1.016 772 V CB -1.231 30.590 31.823 -0.003 0.000 0.639 772 V HN 0.576 nan 8.190 nan 0.000 0.446 773 G N -1.963 106.844 108.800 0.012 0.000 2.539 773 G HA2 -0.102 3.861 3.960 0.004 0.000 0.215 773 G HA3 -0.102 3.861 3.960 0.004 0.000 0.215 773 G C 1.744 176.670 174.900 0.042 0.000 1.141 773 G CA 0.749 45.869 45.100 0.033 0.000 0.806 773 G HN 0.471 nan 8.290 nan 0.000 0.533 774 S N 1.096 116.810 115.700 0.024 0.000 2.400 774 S HA -0.094 4.379 4.470 0.004 0.000 0.232 774 S C 2.553 177.135 174.600 -0.029 0.000 1.025 774 S CA 1.265 59.474 58.200 0.015 0.000 0.993 774 S CB -0.125 63.074 63.200 -0.002 0.000 0.808 774 S HN 0.324 nan 8.310 nan 0.000 0.478 775 S N 1.685 117.348 115.700 -0.063 0.000 2.481 775 S HA 0.073 4.545 4.470 0.004 0.000 0.231 775 S C 0.535 175.140 174.600 0.007 0.000 0.996 775 S CA -0.024 58.139 58.200 -0.061 0.000 0.942 775 S CB -0.292 62.857 63.200 -0.085 0.000 0.768 775 S HN 0.471 nan 8.310 nan 0.000 0.520 776 N N 1.577 120.315 118.700 0.062 0.000 2.292 776 N HA 0.049 4.791 4.740 0.004 0.000 0.258 776 N C -0.443 175.225 175.510 0.263 0.000 1.261 776 N CA 0.474 53.619 53.050 0.158 0.000 0.845 776 N CB 0.254 38.947 38.487 0.343 0.000 1.064 776 N HN 0.300 nan 8.380 nan 0.000 0.471 777 C N 3.553 123.028 119.300 0.292 0.000 3.254 777 C HA 0.518 4.981 4.460 0.004 0.000 0.405 777 C C -1.038 174.155 174.990 0.339 0.000 1.027 777 C CA -0.991 58.209 59.018 0.304 0.000 1.192 777 C CB 0.308 28.130 27.740 0.137 0.000 1.567 777 C HN 0.764 nan 8.230 nan 0.000 0.582 778 I N 5.271 126.071 120.570 0.383 0.000 2.418 778 I HA 0.621 4.793 4.170 0.004 0.000 0.287 778 I C -0.011 176.221 176.117 0.192 0.000 1.008 778 I CA 0.343 61.848 61.300 0.342 0.000 1.104 778 I CB 1.710 39.953 38.000 0.404 0.000 1.264 778 I HN 0.865 nan 8.210 nan 0.000 0.438 779 T N 7.589 122.236 114.554 0.155 0.000 2.770 779 T HA 0.600 4.952 4.350 0.004 0.000 0.283 779 T C -0.793 173.962 174.700 0.092 0.000 0.988 779 T CA -0.511 61.647 62.100 0.097 0.000 0.957 779 T CB 0.648 69.558 68.868 0.070 0.000 0.930 779 T HN 0.488 nan 8.240 nan 0.000 0.443 780 L N 4.670 125.940 121.223 0.078 0.000 2.334 780 L HA 0.704 5.047 4.340 0.004 0.000 0.273 780 L C -0.000 176.919 176.870 0.082 0.000 1.013 780 L CA -1.001 53.895 54.840 0.092 0.000 0.816 780 L CB 2.080 44.211 42.059 0.120 0.000 1.278 780 L HN 0.544 nan 8.230 nan 0.000 0.431 781 M N 2.376 122.034 119.600 0.096 0.000 2.518 781 M HA 0.525 5.007 4.480 0.004 0.000 0.300 781 M C -1.052 175.330 176.300 0.138 0.000 1.175 781 M CA -0.460 54.899 55.300 0.098 0.000 0.890 781 M CB 3.052 35.682 32.600 0.051 0.000 1.710 781 M HN 0.569 nan 8.290 nan 0.000 0.453 782 E N 1.122 121.432 120.200 0.184 0.000 2.390 782 E HA 0.687 5.039 4.350 0.004 0.000 0.280 782 E C -1.660 175.016 176.600 0.127 0.000 0.992 782 E CA -0.731 55.756 56.400 0.145 0.000 0.790 782 E CB 2.163 31.955 29.700 0.152 0.000 1.248 782 E HN 0.816 nan 8.360 nan 0.000 0.447 783 A N 1.903 124.765 122.820 0.070 0.000 2.440 783 A HA 0.505 4.828 4.320 0.004 0.000 0.251 783 A C -0.178 177.437 177.584 0.051 0.000 1.089 783 A CA 0.257 52.326 52.037 0.054 0.000 0.779 783 A CB 0.920 19.938 19.000 0.030 0.000 1.022 783 A HN 0.369 nan 8.150 nan 0.000 0.492 784 S N 0.411 116.147 115.700 0.059 0.000 2.651 784 S HA 0.825 5.298 4.470 0.004 0.000 0.279 784 S C 0.018 174.640 174.600 0.037 0.000 1.148 784 S CA 0.691 58.921 58.200 0.050 0.000 0.837 784 S CB 1.257 64.522 63.200 0.108 0.000 1.138 784 S HN 2.743 nan 8.310 nan 0.000 0.478 785 G N 2.773 111.589 108.800 0.026 0.000 2.728 785 G HA2 -0.122 3.840 3.960 0.004 0.000 0.294 785 G HA3 -0.122 3.840 3.960 0.004 0.000 0.294 785 G C -2.323 172.584 174.900 0.012 0.000 1.342 785 G CA -0.217 44.896 45.100 0.021 0.000 0.866 785 G HN 0.599 nan 8.290 nan 0.000 0.534 786 P HA -0.045 nan 4.420 nan 0.000 0.213 786 P C 1.906 179.210 177.300 0.006 0.000 1.170 786 P CA 2.867 65.971 63.100 0.007 0.000 0.902 786 P CB -0.122 31.582 31.700 0.008 0.000 0.789 787 T N -2.548 112.012 114.554 0.009 0.000 3.129 787 T HA 0.071 4.423 4.350 0.004 0.000 0.251 787 T C 0.517 175.223 174.700 0.009 0.000 1.117 787 T CA -0.045 62.060 62.100 0.008 0.000 1.034 787 T CB -0.912 67.961 68.868 0.009 0.000 0.968 787 T HN 0.243 nan 8.240 nan 0.000 0.526 788 N N 1.009 119.716 118.700 0.012 0.000 2.754 788 N HA -0.179 4.564 4.740 0.004 0.000 0.248 788 N C 0.170 175.691 175.510 0.018 0.000 1.093 788 N CA 0.503 53.562 53.050 0.014 0.000 0.699 788 N CB -0.439 38.054 38.487 0.009 0.000 1.016 788 N HN 0.588 nan 8.380 nan 0.000 0.552 789 E N -0.528 119.684 120.200 0.020 0.000 2.511 789 E HA 0.059 4.411 4.350 0.004 0.000 0.209 789 E C -0.469 176.146 176.600 0.025 0.000 0.986 789 E CA -0.143 56.269 56.400 0.020 0.000 0.974 789 E CB 0.451 30.160 29.700 0.015 0.000 1.030 789 E HN 0.311 nan 8.360 nan 0.000 0.490 790 D N 0.961 121.380 120.400 0.033 0.000 2.312 790 D HA 0.176 4.818 4.640 0.004 0.000 0.248 790 D C -0.459 175.875 176.300 0.056 0.000 1.086 790 D CA -0.381 53.643 54.000 0.041 0.000 0.948 790 D CB 1.872 42.699 40.800 0.045 0.000 1.162 790 D HN -0.055 nan 8.370 nan 0.000 0.446 791 L N 2.426 123.683 121.223 0.056 0.000 2.277 791 L HA 0.231 4.573 4.340 0.004 0.000 0.284 791 L C -1.224 175.697 176.870 0.084 0.000 1.028 791 L CA -0.722 54.157 54.840 0.064 0.000 0.835 791 L CB 0.516 42.593 42.059 0.030 0.000 1.215 791 L HN 0.236 nan 8.230 nan 0.000 0.425 792 Y N 6.042 126.349 120.300 0.012 0.000 2.319 792 Y HA 0.589 5.141 4.550 0.004 0.000 0.328 792 Y C -0.655 175.255 175.900 0.016 0.000 1.133 792 Y CA -0.272 57.836 58.100 0.013 0.000 1.265 792 Y CB 0.895 39.361 38.460 0.011 0.000 1.218 792 Y HN 0.654 nan 8.280 nan 0.000 0.508 793 I N 5.558 125.699 120.570 -0.715 0.000 2.802 793 I HA 0.583 4.755 4.170 0.004 0.000 0.298 793 I C -1.563 174.169 176.117 -0.642 0.000 1.176 793 I CA -0.388 60.629 61.300 -0.471 0.000 1.025 793 I CB 1.882 39.763 38.000 -0.199 0.000 1.243 793 I HN 0.784 nan 8.210 nan 0.000 0.424 794 S N 5.499 121.010 115.700 -0.316 0.000 2.556 794 S HA 0.717 5.189 4.470 0.004 0.000 0.271 794 S C -1.421 173.156 174.600 -0.038 0.000 1.135 794 S CA -0.650 57.450 58.200 -0.166 0.000 0.858 794 S CB 1.627 64.805 63.200 -0.037 0.000 1.114 794 S HN 0.708 nan 8.310 nan 0.000 0.468 795 C N 1.965 121.257 119.300 -0.014 0.000 2.482 795 C HA 0.835 5.297 4.460 0.004 0.000 0.317 795 C C -0.312 174.696 174.990 0.030 0.000 1.197 795 C CA -0.338 58.694 59.018 0.024 0.000 1.432 795 C CB 1.332 29.082 27.740 0.016 0.000 2.062 795 C HN 0.971 nan 8.230 nan 0.000 0.471 796 T N 4.763 119.349 114.554 0.054 0.000 2.815 796 T HA 0.507 4.859 4.350 0.004 0.000 0.289 796 T C -0.438 174.295 174.700 0.054 0.000 1.000 796 T CA -0.213 61.902 62.100 0.026 0.000 0.958 796 T CB 0.717 69.582 68.868 -0.006 0.000 0.944 796 T HN 0.559 nan 8.240 nan 0.000 0.442 797 M N 4.768 124.388 119.600 0.034 0.000 2.027 797 M HA 0.289 4.772 4.480 0.004 0.000 0.329 797 M C -2.079 174.232 176.300 0.019 0.000 0.971 797 M CA -2.187 53.153 55.300 0.066 0.000 0.933 797 M CB 2.160 34.794 32.600 0.057 0.000 1.392 797 M HN 0.208 nan 8.290 nan 0.000 0.394 798 P HA -0.025 nan 4.420 nan 0.000 0.237 798 P C 0.038 177.335 177.300 -0.005 0.000 1.178 798 P CA 0.712 63.769 63.100 -0.071 0.000 0.766 798 P CB 0.248 31.811 31.700 -0.229 0.000 0.876 799 S N -1.577 114.155 115.700 0.054 0.000 2.539 799 S HA 0.330 4.802 4.470 0.004 0.000 0.185 799 S C -0.193 174.452 174.600 0.075 0.000 1.181 799 S CA -0.611 57.625 58.200 0.060 0.000 1.216 799 S CB -1.143 62.104 63.200 0.078 0.000 1.476 799 S HN -0.089 nan 8.310 nan 0.000 0.395 800 I N 2.365 122.978 120.570 0.072 0.000 2.421 800 I HA 0.157 4.329 4.170 0.004 0.000 0.291 800 I C 0.151 176.336 176.117 0.114 0.000 1.089 800 I CA 0.142 61.508 61.300 0.111 0.000 1.354 800 I CB 0.470 38.529 38.000 0.098 0.000 1.413 800 I HN 0.416 nan 8.210 nan 0.000 0.513 801 E N 7.493 127.787 120.200 0.158 0.000 2.081 801 E HA 0.613 4.965 4.350 0.004 0.000 0.281 801 E C -0.671 175.965 176.600 0.059 0.000 0.986 801 E CA -0.190 56.272 56.400 0.104 0.000 0.796 801 E CB 1.792 31.558 29.700 0.110 0.000 1.085 801 E HN 0.467 nan 8.360 nan 0.000 0.398 802 I N 1.509 122.064 120.570 -0.024 0.000 3.093 802 I HA 0.701 4.873 4.170 0.004 0.000 0.308 802 I C -0.950 175.100 176.117 -0.112 0.000 1.303 802 I CA -0.497 60.721 61.300 -0.138 0.000 0.975 802 I CB 2.209 40.141 38.000 -0.115 0.000 1.286 802 I HN 0.583 nan 8.210 nan 0.000 0.459 803 G N 0.529 109.240 108.800 -0.149 0.000 2.646 803 G HA2 0.454 4.416 3.960 0.004 0.000 0.291 803 G HA3 0.454 4.416 3.960 0.004 0.000 0.291 803 G C -0.525 174.302 174.900 -0.123 0.000 1.445 803 G CA 0.242 45.273 45.100 -0.115 0.000 0.814 803 G HN 0.617 nan 8.290 nan 0.000 0.495 804 T N -2.784 111.708 114.554 -0.104 0.000 3.091 804 T HA 0.507 4.860 4.350 0.004 0.000 0.277 804 T C -0.020 174.629 174.700 -0.085 0.000 0.996 804 T CA -0.022 62.023 62.100 -0.092 0.000 0.897 804 T CB 0.302 69.124 68.868 -0.077 0.000 1.109 804 T HN 0.731 nan 8.240 nan 0.000 0.534 805 V N 0.541 120.399 119.914 -0.093 0.000 2.888 805 V HA 0.840 4.963 4.120 0.004 0.000 0.309 805 V C 0.526 176.574 176.094 -0.078 0.000 1.114 805 V CA -0.069 62.180 62.300 -0.086 0.000 0.940 805 V CB 1.086 32.844 31.823 -0.110 0.000 1.021 805 V HN 0.868 nan 8.190 nan 0.000 0.426 806 G N 2.093 110.856 108.800 -0.061 0.000 2.730 806 G HA2 0.449 4.411 3.960 0.004 0.000 0.686 806 G HA3 0.449 4.411 3.960 0.004 0.000 0.686 806 G C 0.508 175.382 174.900 -0.043 0.000 1.343 806 G CA -0.095 44.976 45.100 -0.048 0.000 0.826 806 G HN 2.439 nan 8.290 nan 0.000 0.582 807 G N -0.021 108.761 108.800 -0.030 0.000 2.596 807 G HA2 0.145 4.107 3.960 0.004 0.000 0.295 807 G HA3 0.145 4.107 3.960 0.004 0.000 0.295 807 G C 1.985 176.872 174.900 -0.021 0.000 1.240 807 G CA 2.010 47.096 45.100 -0.022 0.000 0.985 807 G HN 2.523 nan 8.290 nan 0.000 0.555 808 G N -0.576 108.211 108.800 -0.021 0.000 2.498 808 G HA2 0.150 4.113 3.960 0.004 0.000 0.219 808 G HA3 0.150 4.113 3.960 0.004 0.000 0.219 808 G C 1.822 176.705 174.900 -0.028 0.000 1.119 808 G CA 2.267 47.358 45.100 -0.014 0.000 0.766 808 G HN 1.944 nan 8.290 nan 0.000 0.552 809 T N -1.955 112.573 114.554 -0.044 0.000 3.160 809 T HA 0.035 4.387 4.350 0.004 0.000 0.257 809 T C 1.745 176.419 174.700 -0.044 0.000 1.147 809 T CA 0.664 62.734 62.100 -0.050 0.000 1.064 809 T CB -0.135 68.693 68.868 -0.065 0.000 0.949 809 T HN 0.102 nan 8.240 nan 0.000 0.526 810 N N 0.716 119.393 118.700 -0.038 0.000 2.373 810 N HA 0.259 5.001 4.740 0.004 0.000 0.181 810 N C 0.270 175.751 175.510 -0.048 0.000 1.082 810 N CA 0.095 53.120 53.050 -0.040 0.000 0.885 810 N CB -0.031 38.435 38.487 -0.035 0.000 0.977 810 N HN 0.493 nan 8.380 nan 0.000 0.462 811 L N 0.964 122.161 121.223 -0.042 0.000 2.371 811 L HA 0.206 4.548 4.340 0.004 0.000 0.272 811 L C 1.716 178.548 176.870 -0.064 0.000 1.124 811 L CA -0.410 54.396 54.840 -0.057 0.000 0.816 811 L CB 1.063 43.114 42.059 -0.012 0.000 1.129 811 L HN -0.074 nan 8.230 nan 0.000 0.448 812 L N 2.429 123.593 121.223 -0.099 0.000 1.989 812 L HA -0.138 4.204 4.340 0.004 0.000 0.211 812 L C -0.403 176.432 176.870 -0.060 0.000 1.071 812 L CA 1.507 56.294 54.840 -0.088 0.000 0.749 812 L CB -1.537 40.448 42.059 -0.123 0.000 0.890 812 L HN 0.589 nan 8.230 nan 0.000 0.431 813 P HA -0.184 nan 4.420 nan 0.000 0.215 813 P C 1.435 178.726 177.300 -0.015 0.000 1.153 813 P CA 1.123 64.209 63.100 -0.024 0.000 0.853 813 P CB -0.096 31.603 31.700 -0.002 0.000 0.788 814 Q N -0.117 119.675 119.800 -0.013 0.000 2.170 814 Q HA -0.187 4.156 4.340 0.004 0.000 0.203 814 Q C 2.036 178.023 176.000 -0.023 0.000 0.976 814 Q CA 1.453 57.247 55.803 -0.014 0.000 0.858 814 Q CB -1.237 27.492 28.738 -0.015 0.000 0.907 814 Q HN 0.468 nan 8.270 nan 0.000 0.433 815 Q N 0.586 120.369 119.800 -0.029 0.000 2.170 815 Q HA -0.033 4.310 4.340 0.004 0.000 0.203 815 Q C 2.130 178.117 176.000 -0.021 0.000 0.976 815 Q CA 1.327 57.112 55.803 -0.030 0.000 0.858 815 Q CB -0.190 28.526 28.738 -0.036 0.000 0.907 815 Q HN 0.506 nan 8.270 nan 0.000 0.433 816 A N 0.097 122.906 122.820 -0.019 0.000 1.933 816 A HA -0.186 4.136 4.320 0.004 0.000 0.218 816 A C 2.248 179.831 177.584 -0.003 0.000 1.175 816 A CA 1.214 53.244 52.037 -0.012 0.000 0.628 816 A CB -0.766 18.227 19.000 -0.013 0.000 0.814 816 A HN 0.472 nan 8.150 nan 0.000 0.444 817 C N -1.043 118.255 119.300 -0.003 0.000 2.457 817 C HA 0.071 4.534 4.460 0.004 0.000 0.278 817 C C 2.589 177.580 174.990 0.002 0.000 1.309 817 C CA 0.761 59.782 59.018 0.004 0.000 1.735 817 C CB -1.382 26.360 27.740 0.004 0.000 1.992 817 C HN 0.623 nan 8.230 nan 0.000 0.493 818 L N 0.217 121.434 121.223 -0.009 0.000 2.141 818 L HA -0.177 4.166 4.340 0.004 0.000 0.209 818 L C 2.720 179.592 176.870 0.002 0.000 1.094 818 L CA 1.394 56.226 54.840 -0.014 0.000 0.763 818 L CB -0.592 41.449 42.059 -0.030 0.000 0.908 818 L HN 0.441 nan 8.230 nan 0.000 0.437 819 Q N -0.707 119.096 119.800 0.004 0.000 2.123 819 Q HA -0.215 4.127 4.340 0.004 0.000 0.199 819 Q C 2.260 178.278 176.000 0.030 0.000 0.966 819 Q CA 1.323 57.133 55.803 0.013 0.000 0.845 819 Q CB -0.122 28.618 28.738 0.003 0.000 0.907 819 Q HN 0.481 nan 8.270 nan 0.000 0.439 820 M N 0.365 119.983 119.600 0.031 0.000 2.202 820 M HA -0.182 4.300 4.480 0.004 0.000 0.262 820 M C 1.290 177.641 176.300 0.086 0.000 1.063 820 M CA 1.459 56.787 55.300 0.046 0.000 1.097 820 M CB 0.178 32.802 32.600 0.039 0.000 1.382 820 M HN 0.200 nan 8.290 nan 0.000 0.413 821 L N -0.784 120.495 121.223 0.093 0.000 2.567 821 L HA 0.233 4.575 4.340 0.004 0.000 0.225 821 L C 1.257 178.236 176.870 0.182 0.000 1.119 821 L CA 0.357 55.295 54.840 0.164 0.000 0.871 821 L CB -0.175 41.916 42.059 0.053 0.000 1.036 821 L HN 0.623 nan 8.230 nan 0.000 0.459 822 G N 0.903 109.765 108.800 0.104 0.000 2.176 822 G HA2 -0.265 3.697 3.960 0.004 0.000 0.252 822 G HA3 -0.265 3.697 3.960 0.004 0.000 0.252 822 G C 0.592 175.530 174.900 0.063 0.000 1.024 822 G CA 0.446 45.597 45.100 0.085 0.000 0.755 822 G HN 0.359 nan 8.290 nan 0.000 0.507 823 V N -3.313 116.621 119.914 0.033 0.000 3.159 823 V HA 0.475 4.597 4.120 0.004 0.000 0.333 823 V C 0.751 176.835 176.094 -0.017 0.000 1.424 823 V CA 0.298 62.600 62.300 0.003 0.000 1.125 823 V CB 0.773 32.582 31.823 -0.023 0.000 1.075 823 V HN 0.416 nan 8.190 nan 0.000 0.482 824 Q N 2.000 121.793 119.800 -0.011 0.000 2.364 824 Q HA 0.438 4.780 4.340 0.004 0.000 0.267 824 Q C 0.860 176.843 176.000 -0.028 0.000 0.999 824 Q CA 1.761 57.550 55.803 -0.024 0.000 0.886 824 Q CB 1.054 29.781 28.738 -0.018 0.000 1.243 824 Q HN 1.083 nan 8.270 nan 0.000 0.415 825 G N 2.282 111.057 108.800 -0.041 0.000 2.749 825 G HA2 -0.210 3.752 3.960 0.004 0.000 0.242 825 G HA3 -0.210 3.752 3.960 0.004 0.000 0.242 825 G C -0.512 174.356 174.900 -0.054 0.000 1.364 825 G CA -0.220 44.852 45.100 -0.046 0.000 0.888 825 G HN 1.022 nan 8.290 nan 0.000 0.566 826 A N -1.312 121.472 122.820 -0.059 0.000 2.371 826 A HA 0.501 4.823 4.320 0.004 0.000 0.257 826 A C 0.862 178.428 177.584 -0.031 0.000 1.089 826 A CA 0.738 52.733 52.037 -0.070 0.000 0.794 826 A CB 0.806 19.751 19.000 -0.091 0.000 1.029 826 A HN 2.263 nan 8.150 nan 0.000 0.488 827 C N 3.819 123.105 119.300 -0.024 0.000 2.125 827 C HA 0.357 4.819 4.460 0.004 0.000 0.355 827 C C 1.480 176.488 174.990 0.031 0.000 1.047 827 C CA -0.745 58.277 59.018 0.006 0.000 1.501 827 C CB -1.989 25.756 27.740 0.008 0.000 1.783 827 C HN 0.996 nan 8.230 nan 0.000 0.455 828 K N 1.384 121.807 120.400 0.039 0.000 2.113 828 K HA -0.155 4.167 4.320 0.004 0.000 0.208 828 K C 1.298 177.937 176.600 0.066 0.000 1.047 828 K CA 1.971 58.296 56.287 0.065 0.000 0.928 828 K CB 0.114 32.645 32.500 0.052 0.000 0.716 828 K HN 0.732 nan 8.250 nan 0.000 0.446 829 D N 0.029 120.457 120.400 0.048 0.000 2.277 829 D HA -0.076 4.566 4.640 0.004 0.000 0.208 829 D C 0.395 176.724 176.300 0.048 0.000 0.962 829 D CA 0.816 54.842 54.000 0.043 0.000 0.865 829 D CB 0.063 40.882 40.800 0.032 0.000 0.939 829 D HN 0.076 nan 8.370 nan 0.000 0.510 830 N N 0.345 119.076 118.700 0.052 0.000 2.751 830 N HA 0.155 4.898 4.740 0.004 0.000 0.234 830 N C -2.987 172.558 175.510 0.060 0.000 1.403 830 N CA -1.519 51.563 53.050 0.053 0.000 0.747 830 N CB 1.065 39.576 38.487 0.040 0.000 1.326 830 N HN -0.293 nan 8.380 nan 0.000 0.532 831 P HA 0.138 nan 4.420 nan 0.000 0.260 831 P C 0.851 178.184 177.300 0.056 0.000 1.172 831 P CA 1.237 64.398 63.100 0.102 0.000 0.760 831 P CB 0.393 32.260 31.700 0.279 0.000 0.773 832 G N 3.055 111.851 108.800 -0.006 0.000 2.213 832 G HA2 -0.283 3.680 3.960 0.004 0.000 0.236 832 G HA3 -0.283 3.680 3.960 0.004 0.000 0.236 832 G C 1.149 176.046 174.900 -0.006 0.000 0.991 832 G CA 0.413 45.506 45.100 -0.012 0.000 0.629 832 G HN 0.515 nan 8.290 nan 0.000 0.517 833 E N 1.105 121.308 120.200 0.004 0.000 2.150 833 E HA -0.001 4.352 4.350 0.004 0.000 0.193 833 E C 2.222 178.820 176.600 -0.002 0.000 0.985 833 E CA 1.724 58.129 56.400 0.008 0.000 0.814 833 E CB -0.274 29.439 29.700 0.020 0.000 0.752 833 E HN 0.482 nan 8.360 nan 0.000 0.466 834 N N 0.008 118.700 118.700 -0.013 0.000 2.142 834 N HA -0.061 4.682 4.740 0.004 0.000 0.186 834 N C 1.485 176.970 175.510 -0.041 0.000 1.023 834 N CA 1.423 54.460 53.050 -0.022 0.000 0.852 834 N CB -0.466 38.004 38.487 -0.028 0.000 0.998 834 N HN 0.277 nan 8.380 nan 0.000 0.424 835 A N 1.311 124.102 122.820 -0.047 0.000 1.898 835 A HA -0.064 4.258 4.320 0.004 0.000 0.216 835 A C 2.230 179.787 177.584 -0.045 0.000 1.181 835 A CA 0.992 52.996 52.037 -0.056 0.000 0.620 835 A CB -0.319 18.646 19.000 -0.058 0.000 0.819 835 A HN 0.206 nan 8.150 nan 0.000 0.442 836 R N -1.104 119.379 120.500 -0.029 0.000 2.081 836 R HA -0.166 4.176 4.340 0.004 0.000 0.235 836 R C 2.485 178.764 176.300 -0.035 0.000 1.131 836 R CA 1.603 57.690 56.100 -0.021 0.000 0.960 836 R CB -0.283 30.013 30.300 -0.006 0.000 0.856 836 R HN 0.602 nan 8.270 nan 0.000 0.436 837 Q N 1.114 120.891 119.800 -0.038 0.000 2.084 837 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 837 Q C 1.904 177.821 176.000 -0.138 0.000 0.978 837 Q CA 1.399 57.164 55.803 -0.064 0.000 0.844 837 Q CB -0.298 28.423 28.738 -0.027 0.000 0.898 837 Q HN 0.228 nan 8.270 nan 0.000 0.426 838 L N 0.034 121.187 121.223 -0.115 0.000 2.083 838 L HA -0.001 4.341 4.340 0.004 0.000 0.209 838 L C 2.055 178.866 176.870 -0.098 0.000 1.083 838 L CA 2.139 56.901 54.840 -0.131 0.000 0.752 838 L CB -1.091 40.907 42.059 -0.102 0.000 0.899 838 L HN 0.252 nan 8.230 nan 0.000 0.433 839 A N -0.340 122.443 122.820 -0.061 0.000 1.902 839 A HA -0.225 4.097 4.320 0.004 0.000 0.217 839 A C 2.402 179.962 177.584 -0.040 0.000 1.181 839 A CA 1.834 53.857 52.037 -0.024 0.000 0.623 839 A CB -0.520 18.475 19.000 -0.009 0.000 0.818 839 A HN 0.508 nan 8.150 nan 0.000 0.443 840 R N -0.587 119.874 120.500 -0.066 0.000 2.081 840 R HA -0.016 4.326 4.340 0.004 0.000 0.235 840 R C 1.976 178.205 176.300 -0.117 0.000 1.131 840 R CA 1.541 57.599 56.100 -0.070 0.000 0.960 840 R CB -0.481 29.784 30.300 -0.059 0.000 0.856 840 R HN 0.566 nan 8.270 nan 0.000 0.436 841 I N 0.146 120.588 120.570 -0.215 0.000 2.226 841 I HA -0.255 3.918 4.170 0.004 0.000 0.245 841 I C 2.218 178.254 176.117 -0.134 0.000 1.100 841 I CA 1.073 62.202 61.300 -0.286 0.000 1.374 841 I CB -0.208 37.512 38.000 -0.465 0.000 1.057 841 I HN -0.018 nan 8.210 nan 0.000 0.413 842 V N 0.010 119.878 119.914 -0.077 0.000 2.295 842 V HA -0.360 3.762 4.120 0.004 0.000 0.246 842 V C 2.574 178.652 176.094 -0.026 0.000 1.049 842 V CA 2.021 64.310 62.300 -0.019 0.000 1.024 842 V CB -0.471 31.388 31.823 0.061 0.000 0.648 842 V HN 0.646 nan 8.190 nan 0.000 0.447 843 C N 0.669 119.954 119.300 -0.025 0.000 2.425 843 C HA -0.043 4.419 4.460 0.004 0.000 0.277 843 C C 2.913 177.890 174.990 -0.022 0.000 1.280 843 C CA 0.873 59.881 59.018 -0.017 0.000 1.744 843 C CB -1.526 26.208 27.740 -0.009 0.000 1.989 843 C HN 0.652 nan 8.230 nan 0.000 0.491 844 G N -0.470 108.313 108.800 -0.030 0.000 2.402 844 G HA2 -0.145 3.817 3.960 0.004 0.000 0.216 844 G HA3 -0.145 3.817 3.960 0.004 0.000 0.216 844 G C 1.768 176.660 174.900 -0.013 0.000 1.162 844 G CA 1.552 46.643 45.100 -0.016 0.000 0.777 844 G HN 0.533 nan 8.290 nan 0.000 0.539 845 T N 0.850 115.390 114.554 -0.024 0.000 2.821 845 T HA -0.072 4.280 4.350 0.004 0.000 0.267 845 T C 2.487 177.165 174.700 -0.037 0.000 1.046 845 T CA 0.990 63.077 62.100 -0.022 0.000 1.139 845 T CB -0.165 68.686 68.868 -0.028 0.000 0.871 845 T HN 0.047 nan 8.240 nan 0.000 0.454 846 V N 1.637 121.523 119.914 -0.046 0.000 2.343 846 V HA -0.183 3.940 4.120 0.004 0.000 0.247 846 V C 2.449 178.527 176.094 -0.026 0.000 1.051 846 V CA 1.778 64.042 62.300 -0.060 0.000 1.036 846 V CB -0.543 31.251 31.823 -0.048 0.000 0.654 846 V HN 0.486 nan 8.190 nan 0.000 0.451 847 M N -0.262 119.329 119.600 -0.014 0.000 2.159 847 M HA -0.179 4.304 4.480 0.004 0.000 0.263 847 M C 2.108 178.411 176.300 0.004 0.000 1.063 847 M CA 2.184 57.480 55.300 -0.007 0.000 1.110 847 M CB -0.259 32.327 32.600 -0.022 0.000 1.374 847 M HN 0.361 nan 8.290 nan 0.000 0.411 848 A N -0.107 122.716 122.820 0.005 0.000 1.933 848 A HA -0.030 4.292 4.320 0.004 0.000 0.218 848 A C 2.241 179.850 177.584 0.042 0.000 1.175 848 A CA 1.740 53.788 52.037 0.018 0.000 0.628 848 A CB -1.533 17.479 19.000 0.019 0.000 0.814 848 A HN 0.623 nan 8.150 nan 0.000 0.444 849 G N -0.532 108.290 108.800 0.036 0.000 2.402 849 G HA2 -0.168 3.794 3.960 0.004 0.000 0.216 849 G HA3 -0.168 3.794 3.960 0.004 0.000 0.216 849 G C 1.386 176.442 174.900 0.260 0.000 1.162 849 G CA 0.902 46.068 45.100 0.109 0.000 0.777 849 G HN 0.455 nan 8.290 nan 0.000 0.539 850 E N 0.117 120.410 120.200 0.155 0.000 2.085 850 E HA -0.101 4.251 4.350 0.004 0.000 0.194 850 E C 2.510 179.156 176.600 0.076 0.000 0.994 850 E CA 0.542 57.027 56.400 0.142 0.000 0.801 850 E CB -0.422 29.326 29.700 0.079 0.000 0.743 850 E HN 0.326 nan 8.360 nan 0.000 0.453 851 L N 0.893 122.147 121.223 0.052 0.000 2.017 851 L HA -0.130 4.212 4.340 0.004 0.000 0.208 851 L C 2.508 179.395 176.870 0.028 0.000 1.073 851 L CA 1.760 56.615 54.840 0.026 0.000 0.745 851 L CB -0.982 41.086 42.059 0.015 0.000 0.894 851 L HN 0.011 nan 8.230 nan 0.000 0.432 852 S N -1.268 114.461 115.700 0.049 0.000 2.355 852 S HA -0.140 4.332 4.470 0.004 0.000 0.222 852 S C 1.973 176.581 174.600 0.013 0.000 1.031 852 S CA 1.326 59.551 58.200 0.042 0.000 0.993 852 S CB -0.432 62.806 63.200 0.062 0.000 0.859 852 S HN 0.367 nan 8.310 nan 0.000 0.453 853 L N 1.773 122.991 121.223 -0.009 0.000 2.046 853 L HA 0.049 4.392 4.340 0.004 0.000 0.208 853 L C 2.208 179.022 176.870 -0.094 0.000 1.077 853 L CA 1.931 56.691 54.840 -0.133 0.000 0.747 853 L CB -0.760 41.031 42.059 -0.447 0.000 0.896 853 L HN 0.293 nan 8.230 nan 0.000 0.432 854 M N -0.513 119.054 119.600 -0.056 0.000 2.159 854 M HA -0.126 4.356 4.480 0.004 0.000 0.263 854 M C 2.385 178.658 176.300 -0.045 0.000 1.063 854 M CA 1.648 56.922 55.300 -0.044 0.000 1.110 854 M CB -1.658 30.932 32.600 -0.017 0.000 1.374 854 M HN 0.471 nan 8.290 nan 0.000 0.411 855 A N 0.304 123.104 122.820 -0.033 0.000 1.873 855 A HA 0.020 4.343 4.320 0.004 0.000 0.215 855 A C 2.443 179.980 177.584 -0.079 0.000 1.186 855 A CA 2.048 54.061 52.037 -0.041 0.000 0.616 855 A CB -0.894 18.099 19.000 -0.011 0.000 0.823 855 A HN 0.469 nan 8.150 nan 0.000 0.442 856 A N -0.464 122.326 122.820 -0.050 0.000 1.933 856 A HA -0.008 4.314 4.320 0.004 0.000 0.218 856 A C 2.168 179.692 177.584 -0.101 0.000 1.175 856 A CA 1.440 53.447 52.037 -0.049 0.000 0.628 856 A CB -0.538 18.479 19.000 0.029 0.000 0.814 856 A HN 0.470 nan 8.150 nan 0.000 0.444 857 L N -0.986 120.187 121.223 -0.084 0.000 2.056 857 L HA -0.152 4.190 4.340 0.004 0.000 0.207 857 L C 3.063 179.877 176.870 -0.093 0.000 1.078 857 L CA 1.008 55.801 54.840 -0.079 0.000 0.749 857 L CB -0.436 41.582 42.059 -0.069 0.000 0.901 857 L HN 0.430 nan 8.230 nan 0.000 0.433 858 A N -0.296 122.464 122.820 -0.100 0.000 1.969 858 A HA -0.055 4.267 4.320 0.004 0.000 0.218 858 A C 2.301 179.797 177.584 -0.147 0.000 1.169 858 A CA 1.545 53.524 52.037 -0.097 0.000 0.635 858 A CB -0.468 18.488 19.000 -0.073 0.000 0.810 858 A HN 0.393 nan 8.150 nan 0.000 0.445 859 A N -1.994 120.670 122.820 -0.260 0.000 2.238 859 A HA 0.433 4.755 4.320 0.004 0.000 0.210 859 A C 1.681 179.008 177.584 -0.428 0.000 1.179 859 A CA 1.118 52.893 52.037 -0.436 0.000 0.827 859 A CB -0.685 17.831 19.000 -0.806 0.000 0.856 859 A HN 1.847 nan 8.150 nan 0.000 0.488 860 G N -0.893 107.759 108.800 -0.246 0.000 2.149 860 G HA2 -0.272 3.690 3.960 0.004 0.000 0.235 860 G HA3 -0.272 3.690 3.960 0.004 0.000 0.235 860 G C 0.190 175.132 174.900 0.070 0.000 1.018 860 G CA 0.575 45.632 45.100 -0.072 0.000 0.728 860 G HN 0.808 nan 8.290 nan 0.000 0.508 861 H N -1.209 117.849 119.070 -0.019 0.000 2.517 861 H HA 0.330 4.888 4.556 0.004 0.000 0.282 861 H C 2.279 177.592 175.328 -0.024 0.000 1.023 861 H CA 0.000 56.037 56.048 -0.019 0.000 1.169 861 H CB 0.547 30.299 29.762 -0.016 0.000 1.454 861 H HN 0.321 nan 8.280 nan 0.000 0.556 862 L N 0.653 121.918 121.223 0.070 0.000 2.005 862 L HA -0.044 4.298 4.340 0.004 0.000 0.207 862 L C 0.826 177.707 176.870 0.017 0.000 1.072 862 L CA 1.180 56.032 54.840 0.020 0.000 0.744 862 L CB -0.030 42.020 42.059 -0.016 0.000 0.895 862 L HN -0.062 nan 8.230 nan 0.000 0.433 863 V N 0.000 119.925 119.914 0.018 0.000 2.409 863 V HA 0.000 4.122 4.120 0.004 0.000 0.244 863 V CA 0.000 62.306 62.300 0.010 0.000 1.235 863 V CB 0.000 31.826 31.823 0.005 0.000 1.184 863 V HN 0.000 nan 8.190 nan 0.000 0.556