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 2w2d_1_D DATA FIRST_RESID 449 DATA SEQUENCE ALNLQCIKVN NWDLFFSPSE DNFTNDLNKG EEITSDTNIE AAEENISLDL DATA SEQUENCE IQQYYLTFNF DNEPENISIE NLSSDIIGQL ELMPNIERFP NGKKYELDKY DATA SEQUENCE TMFHYLRAQE FEHXXXRIAL TNSVNEALXX PSRVYTFFSS DYVKKVXXXX DATA SEQUENCE EAAMFLGWVE QLVYDFTDET SEVSTXXXXX DITIIIPYIG PALNIGNMLX DATA SEQUENCE KDDFVGALIF SGAVILLEFI PEIAIPVLGT FALVSYIANK VLTVQTIDNA DATA SEQUENCE LSKRNEKWDE VYKYIVTNWL AKVNTQIDLI RKKMKEALEN QAEATKAIIN DATA SEQUENCE YQYNQYTEEE KNNXXFNIDD LSSKLNESIN KAMININKFL NQCSVSYLMN DATA SEQUENCE SMIPYGVKRL EDFDASLKDA LLKYIYDNRG TLIGQVDRLK DKVNNTLSTD DATA SEQUENCE IPFQLSKYVD NQRLLSTFTE YIKNI 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 449 A HA 0.000 nan 4.320 nan 0.000 0.244 449 A C 0.000 177.584 177.584 -0.001 0.000 1.274 449 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 449 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 450 L N 1.685 122.908 121.223 0.000 0.000 2.323 450 L HA 0.789 5.134 4.340 0.009 0.000 0.265 450 L C -0.972 175.901 176.870 0.005 0.000 1.012 450 L CA -0.249 54.593 54.840 0.003 0.000 0.820 450 L CB 1.670 43.732 42.059 0.003 0.000 1.334 450 L HN 1.017 nan 8.230 nan 0.000 0.427 451 N N 2.928 121.634 118.700 0.009 0.000 3.048 451 N HA -0.071 4.674 4.740 0.009 0.000 0.262 451 N C -1.670 173.850 175.510 0.016 0.000 1.340 451 N CA 0.167 53.225 53.050 0.013 0.000 1.148 451 N CB -0.889 37.604 38.487 0.009 0.000 0.994 451 N HN 0.510 nan 8.380 nan 0.000 0.507 452 L N 1.621 122.859 121.223 0.025 0.000 2.381 452 L HA 0.463 4.808 4.340 0.009 0.000 0.268 452 L C 0.372 177.270 176.870 0.046 0.000 0.997 452 L CA -0.722 54.139 54.840 0.035 0.000 0.818 452 L CB 2.175 44.259 42.059 0.041 0.000 1.310 452 L HN 0.205 nan 8.230 nan 0.000 0.416 453 Q N 1.869 121.704 119.800 0.058 0.000 2.398 453 Q HA 0.411 4.756 4.340 0.009 0.000 0.251 453 Q C -1.326 174.733 176.000 0.097 0.000 0.999 453 Q CA -0.477 55.368 55.803 0.070 0.000 0.874 453 Q CB 1.602 30.387 28.738 0.078 0.000 1.215 453 Q HN 0.576 nan 8.270 nan 0.000 0.470 454 C N 4.277 123.635 119.300 0.098 0.000 2.351 454 C HA 0.702 5.167 4.460 0.009 0.000 0.326 454 C C 0.181 175.243 174.990 0.119 0.000 1.272 454 C CA -0.937 58.156 59.018 0.124 0.000 1.650 454 C CB -0.184 27.611 27.740 0.092 0.000 2.257 454 C HN 0.799 nan 8.230 nan 0.000 0.505 455 I N -0.272 120.385 120.570 0.146 0.000 2.603 455 I HA 0.618 4.793 4.170 0.009 0.000 0.300 455 I C -0.633 175.507 176.117 0.040 0.000 1.017 455 I CA -0.726 60.630 61.300 0.093 0.000 1.098 455 I CB 1.272 39.339 38.000 0.111 0.000 1.279 455 I HN 0.465 nan 8.210 nan 0.000 0.437 456 K N 4.436 124.848 120.400 0.020 0.000 2.248 456 K HA 0.533 4.858 4.320 0.009 0.000 0.281 456 K C -1.144 175.433 176.600 -0.038 0.000 1.054 456 K CA -0.663 55.621 56.287 -0.006 0.000 0.903 456 K CB 2.020 34.526 32.500 0.010 0.000 1.077 456 K HN 0.462 nan 8.250 nan 0.000 0.474 457 V N 4.066 123.918 119.914 -0.103 0.000 2.328 457 V HA 0.068 4.194 4.120 0.009 0.000 0.278 457 V C 0.356 176.360 176.094 -0.151 0.000 1.021 457 V CA -1.135 61.071 62.300 -0.157 0.000 0.838 457 V CB 0.934 32.534 31.823 -0.372 0.000 0.999 457 V HN 0.777 nan 8.190 nan 0.000 0.447 458 N N 3.754 122.410 118.700 -0.073 0.000 2.353 458 N HA -0.101 4.644 4.740 0.009 0.000 0.248 458 N C 1.219 176.614 175.510 -0.192 0.000 1.240 458 N CA 0.520 53.535 53.050 -0.058 0.000 0.862 458 N CB 0.565 39.094 38.487 0.070 0.000 1.086 458 N HN 0.758 nan 8.380 nan 0.000 0.453 459 N N 3.094 121.572 118.700 -0.370 0.000 2.094 459 N HA -0.179 4.567 4.740 0.009 0.000 0.191 459 N C 0.818 175.953 175.510 -0.626 0.000 1.023 459 N CA 1.842 54.493 53.050 -0.664 0.000 0.857 459 N CB -0.228 37.632 38.487 -1.044 0.000 1.013 459 N HN 0.657 nan 8.380 nan 0.000 0.426 460 W N -0.228 121.059 121.300 -0.022 0.000 3.096 460 W HA 0.149 4.814 4.660 0.008 0.000 0.241 460 W C 0.736 177.238 176.519 -0.030 0.000 1.316 460 W CA -0.426 56.908 57.345 -0.019 0.000 1.520 460 W CB 0.202 29.663 29.460 0.001 0.000 1.128 460 W HN 0.027 nan 8.180 nan 0.000 0.707 461 D N -0.289 120.147 120.400 0.060 0.000 2.433 461 D HA 0.179 4.824 4.640 0.009 0.000 0.211 461 D C 0.542 176.887 176.300 0.075 0.000 1.114 461 D CA 0.218 54.260 54.000 0.069 0.000 0.837 461 D CB 0.282 41.139 40.800 0.095 0.000 0.984 461 D HN 0.085 nan 8.370 nan 0.000 0.505 462 L N -0.213 120.997 121.223 -0.021 0.000 2.431 462 L HA 0.363 4.708 4.340 0.009 0.000 0.260 462 L C 0.295 177.200 176.870 0.058 0.000 1.098 462 L CA -0.890 53.972 54.840 0.035 0.000 0.800 462 L CB 0.729 42.705 42.059 -0.139 0.000 1.210 462 L HN -0.215 nan 8.230 nan 0.000 0.465 463 F N -0.197 119.840 119.950 0.144 0.000 2.410 463 F HA 0.040 4.573 4.527 0.009 0.000 0.334 463 F C 0.907 176.827 175.800 0.200 0.000 1.134 463 F CA 0.062 58.175 58.000 0.188 0.000 1.227 463 F CB 0.454 39.598 39.000 0.239 0.000 1.194 463 F HN 0.295 nan 8.300 nan 0.000 0.571 464 F N 1.796 121.899 119.950 0.256 0.000 1.990 464 F HA -0.101 4.432 4.527 0.010 0.000 0.294 464 F C 1.600 177.484 175.800 0.140 0.000 1.177 464 F CA 1.653 59.749 58.000 0.159 0.000 1.167 464 F CB -0.744 38.344 39.000 0.147 0.000 0.971 464 F HN 0.394 nan 8.300 nan 0.000 0.483 465 S N 1.135 116.866 115.700 0.051 0.000 3.634 465 S HA -0.105 4.371 4.470 0.009 0.000 0.501 465 S C -2.403 171.829 174.600 -0.613 0.000 0.789 465 S CA 0.042 58.026 58.200 -0.360 0.000 1.378 465 S CB -1.542 61.297 63.200 -0.602 0.000 0.896 465 S HN 0.482 nan 8.310 nan 0.000 0.703 466 P HA 0.247 nan 4.420 nan 0.000 0.276 466 P C 0.071 177.286 177.300 -0.142 0.000 1.235 466 P CA -0.222 62.590 63.100 -0.478 0.000 0.772 466 P CB 1.274 32.884 31.700 -0.149 0.000 0.871 467 S N 1.671 117.302 115.700 -0.115 0.000 2.552 467 S HA -0.065 4.410 4.470 0.009 0.000 0.289 467 S C 1.416 176.091 174.600 0.125 0.000 1.304 467 S CA -0.128 58.050 58.200 -0.037 0.000 1.063 467 S CB 0.082 63.254 63.200 -0.047 0.000 0.848 467 S HN 0.498 nan 8.310 nan 0.000 0.499 468 E N 3.213 123.473 120.200 0.099 0.000 2.331 468 E HA -0.135 4.220 4.350 0.009 0.000 0.199 468 E C 0.771 177.519 176.600 0.248 0.000 1.008 468 E CA 1.646 58.164 56.400 0.197 0.000 0.843 468 E CB -0.205 29.538 29.700 0.071 0.000 0.761 468 E HN 0.776 nan 8.360 nan 0.000 0.507 469 D N -0.430 120.044 120.400 0.124 0.000 2.350 469 D HA -0.069 4.576 4.640 0.009 0.000 0.216 469 D C 1.010 177.321 176.300 0.017 0.000 0.968 469 D CA 0.489 54.529 54.000 0.067 0.000 0.894 469 D CB -0.079 40.734 40.800 0.022 0.000 0.909 469 D HN 0.220 nan 8.370 nan 0.000 0.520 470 N N -0.169 118.497 118.700 -0.057 0.000 2.446 470 N HA -0.029 4.717 4.740 0.009 0.000 0.179 470 N C -0.166 175.027 175.510 -0.528 0.000 1.054 470 N CA 0.276 53.113 53.050 -0.354 0.000 0.905 470 N CB 0.177 38.304 38.487 -0.600 0.000 0.973 470 N HN 0.221 nan 8.380 nan 0.000 0.448 471 F N 1.669 121.656 119.950 0.061 0.000 2.509 471 F HA 0.177 4.709 4.527 0.008 0.000 0.344 471 F C 1.120 177.043 175.800 0.205 0.000 1.197 471 F CA -0.821 57.255 58.000 0.125 0.000 1.294 471 F CB -0.192 38.848 39.000 0.066 0.000 1.643 471 F HN -0.227 nan 8.300 nan 0.000 0.596 472 T N -0.556 114.120 114.554 0.203 0.000 2.849 472 T HA 0.657 5.012 4.350 0.009 0.000 0.284 472 T C -0.229 174.548 174.700 0.127 0.000 1.004 472 T CA -0.530 61.654 62.100 0.141 0.000 1.021 472 T CB 1.732 70.637 68.868 0.061 0.000 1.013 472 T HN 0.651 nan 8.240 nan 0.000 0.527 473 N N -1.019 117.686 118.700 0.007 0.000 3.322 473 N HA 0.314 5.059 4.740 0.009 0.000 0.233 473 N C -1.494 173.953 175.510 -0.105 0.000 1.399 473 N CA -0.891 52.097 53.050 -0.104 0.000 0.894 473 N CB 0.787 39.035 38.487 -0.399 0.000 1.440 473 N HN 0.387 nan 8.380 nan 0.000 0.503 474 D N 0.268 120.601 120.400 -0.111 0.000 2.538 474 D HA 0.252 4.897 4.640 0.009 0.000 0.231 474 D C 1.182 177.419 176.300 -0.105 0.000 1.229 474 D CA -0.076 53.876 54.000 -0.080 0.000 0.828 474 D CB 0.196 40.971 40.800 -0.042 0.000 1.035 474 D HN 0.488 nan 8.370 nan 0.000 0.495 475 L N 1.258 122.375 121.223 -0.178 0.000 2.081 475 L HA -0.230 4.116 4.340 0.009 0.000 0.212 475 L C 2.224 179.012 176.870 -0.136 0.000 1.080 475 L CA 1.139 55.860 54.840 -0.198 0.000 0.754 475 L CB -0.481 41.404 42.059 -0.290 0.000 0.893 475 L HN 0.161 nan 8.230 nan 0.000 0.433 476 N N 0.069 118.707 118.700 -0.102 0.000 2.396 476 N HA -0.118 4.627 4.740 0.009 0.000 0.180 476 N C 0.751 176.247 175.510 -0.023 0.000 1.028 476 N CA 0.490 53.505 53.050 -0.059 0.000 0.893 476 N CB -0.136 38.322 38.487 -0.048 0.000 0.967 476 N HN 0.132 nan 8.380 nan 0.000 0.440 477 K N 1.267 121.656 120.400 -0.020 0.000 2.412 477 K HA 0.313 4.639 4.320 0.009 0.000 0.281 477 K C 0.522 177.152 176.600 0.049 0.000 1.027 477 K CA 0.021 56.314 56.287 0.010 0.000 0.989 477 K CB 0.806 33.308 32.500 0.004 0.000 0.935 477 K HN 0.278 nan 8.250 nan 0.000 0.475 478 G N 2.289 111.132 108.800 0.073 0.000 2.528 478 G HA2 0.367 4.333 3.960 0.009 0.000 0.289 478 G HA3 0.367 4.333 3.960 0.009 0.000 0.289 478 G C -0.819 174.163 174.900 0.137 0.000 1.192 478 G CA -0.437 44.745 45.100 0.137 0.000 0.921 478 G HN 0.604 nan 8.290 nan 0.000 0.512 479 E N -1.064 119.257 120.200 0.201 0.000 2.393 479 E HA 0.320 4.675 4.350 0.009 0.000 0.273 479 E C -1.150 175.448 176.600 -0.003 0.000 0.918 479 E CA -0.657 55.780 56.400 0.062 0.000 0.773 479 E CB 2.797 32.478 29.700 -0.032 0.000 1.275 479 E HN 0.539 nan 8.360 nan 0.000 0.451 480 E N 2.423 122.586 120.200 -0.062 0.000 2.151 480 E HA 0.275 4.630 4.350 0.009 0.000 0.275 480 E C -0.884 175.633 176.600 -0.137 0.000 0.936 480 E CA -0.609 55.751 56.400 -0.068 0.000 0.777 480 E CB 0.729 30.413 29.700 -0.028 0.000 1.108 480 E HN 0.270 nan 8.360 nan 0.000 0.401 481 I N 4.606 125.075 120.570 -0.167 0.000 2.331 481 I HA 0.244 4.419 4.170 0.009 0.000 0.292 481 I C 0.655 176.733 176.117 -0.064 0.000 0.998 481 I CA -0.301 60.888 61.300 -0.186 0.000 1.267 481 I CB 0.666 38.507 38.000 -0.265 0.000 1.386 481 I HN 0.658 nan 8.210 nan 0.000 0.476 482 T N 0.737 115.283 114.554 -0.013 0.000 2.773 482 T HA 0.325 4.680 4.350 0.009 0.000 0.278 482 T C 1.151 175.891 174.700 0.066 0.000 1.011 482 T CA -0.023 62.149 62.100 0.120 0.000 1.014 482 T CB 1.394 70.348 68.868 0.143 0.000 1.293 482 T HN 0.521 nan 8.240 nan 0.000 0.554 483 S N 0.375 116.106 115.700 0.051 0.000 2.382 483 S HA -0.126 4.349 4.470 0.009 0.000 0.228 483 S C 0.997 175.543 174.600 -0.090 0.000 1.027 483 S CA 1.407 59.502 58.200 -0.174 0.000 0.991 483 S CB -0.855 62.036 63.200 -0.513 0.000 0.823 483 S HN 0.917 nan 8.310 nan 0.000 0.469 484 D N 0.807 121.185 120.400 -0.035 0.000 2.615 484 D HA 0.186 4.831 4.640 0.009 0.000 0.236 484 D C -0.426 175.863 176.300 -0.019 0.000 1.233 484 D CA -0.319 53.664 54.000 -0.027 0.000 0.829 484 D CB -0.691 40.101 40.800 -0.013 0.000 1.024 484 D HN 0.110 nan 8.370 nan 0.000 0.490 485 T N 1.145 115.682 114.554 -0.027 0.000 2.940 485 T HA 0.137 4.492 4.350 0.009 0.000 0.309 485 T C 0.224 174.906 174.700 -0.029 0.000 1.056 485 T CA -0.117 61.960 62.100 -0.038 0.000 1.137 485 T CB 0.239 69.065 68.868 -0.070 0.000 0.976 485 T HN 0.190 nan 8.240 nan 0.000 0.547 486 N N 2.856 121.543 118.700 -0.023 0.000 2.524 486 N HA 0.235 4.980 4.740 0.009 0.000 0.283 486 N C 1.502 177.009 175.510 -0.005 0.000 1.142 486 N CA -0.833 52.210 53.050 -0.011 0.000 0.984 486 N CB 0.654 39.138 38.487 -0.005 0.000 1.155 486 N HN 0.471 nan 8.380 nan 0.000 0.467 487 I N -1.314 119.258 120.570 0.004 0.000 2.188 487 I HA 0.144 4.319 4.170 0.009 0.000 0.237 487 I C 0.865 176.997 176.117 0.025 0.000 1.073 487 I CA 0.998 62.308 61.300 0.016 0.000 1.359 487 I CB -1.467 36.543 38.000 0.018 0.000 1.083 487 I HN 0.614 nan 8.210 nan 0.000 0.412 488 E N 0.412 120.626 120.200 0.023 0.000 4.014 488 E HA -0.077 4.278 4.350 0.009 0.000 0.209 488 E C 0.188 176.812 176.600 0.039 0.000 1.457 488 E CA 1.928 58.346 56.400 0.029 0.000 2.314 488 E CB -1.307 28.411 29.700 0.030 0.000 2.109 488 E HN 1.640 nan 8.360 nan 0.000 0.486 489 A N -0.797 122.051 122.820 0.047 0.000 6.495 489 A HA 0.352 4.677 4.320 0.009 0.000 0.228 489 A C 0.957 178.570 177.584 0.048 0.000 2.309 489 A CA 2.023 54.095 52.037 0.057 0.000 0.692 489 A CB -2.045 16.996 19.000 0.068 0.000 0.890 489 A HN 2.604 nan 8.150 nan 0.000 0.359 490 A N -1.554 121.295 122.820 0.049 0.000 3.243 490 A HA 0.195 4.520 4.320 0.009 0.000 0.260 490 A C 0.152 177.756 177.584 0.033 0.000 1.365 490 A CA 1.826 53.883 52.037 0.034 0.000 0.771 490 A CB -2.399 16.618 19.000 0.029 0.000 1.025 490 A HN 2.357 nan 8.150 nan 0.000 0.527 491 E N 0.302 120.526 120.200 0.039 0.000 2.271 491 E HA 0.250 4.605 4.350 0.009 0.000 0.255 491 E C 0.089 176.706 176.600 0.028 0.000 1.177 491 E CA 0.237 56.662 56.400 0.042 0.000 0.946 491 E CB 0.241 29.975 29.700 0.056 0.000 1.009 491 E HN 0.573 nan 8.360 nan 0.000 0.451 492 E N 4.259 124.482 120.200 0.038 0.000 2.383 492 E HA -0.054 4.301 4.350 0.009 0.000 0.257 492 E C -0.524 176.099 176.600 0.037 0.000 1.079 492 E CA -0.264 56.160 56.400 0.039 0.000 0.934 492 E CB 0.084 29.822 29.700 0.062 0.000 0.978 492 E HN 0.607 nan 8.360 nan 0.000 0.462 493 N N 3.474 122.185 118.700 0.018 0.000 2.508 493 N HA 0.126 4.872 4.740 0.009 0.000 0.264 493 N C -0.662 174.858 175.510 0.017 0.000 1.216 493 N CA -0.430 52.628 53.050 0.014 0.000 0.943 493 N CB 0.496 38.981 38.487 -0.004 0.000 1.113 493 N HN 0.334 nan 8.380 nan 0.000 0.447 494 I N 0.939 121.513 120.570 0.007 0.000 2.692 494 I HA 0.190 4.365 4.170 0.009 0.000 0.284 494 I C 0.641 176.758 176.117 -0.000 0.000 1.159 494 I CA 0.791 62.087 61.300 -0.006 0.000 1.423 494 I CB 0.235 38.220 38.000 -0.026 0.000 1.380 494 I HN 0.911 nan 8.210 nan 0.000 0.580 495 S N 4.698 120.400 115.700 0.003 0.000 2.611 495 S HA 0.453 4.929 4.470 0.009 0.000 0.268 495 S C 0.355 174.961 174.600 0.010 0.000 1.156 495 S CA -0.938 57.267 58.200 0.007 0.000 0.817 495 S CB 0.429 63.638 63.200 0.015 0.000 1.122 495 S HN 0.421 nan 8.310 nan 0.000 0.466 496 L N 0.754 121.981 121.223 0.007 0.000 2.131 496 L HA -0.050 4.295 4.340 0.009 0.000 0.210 496 L C 2.018 178.902 176.870 0.023 0.000 1.092 496 L CA 1.383 56.226 54.840 0.005 0.000 0.759 496 L CB -0.578 41.477 42.059 -0.006 0.000 0.903 496 L HN 0.727 nan 8.230 nan 0.000 0.435 497 D N 0.080 120.498 120.400 0.029 0.000 2.144 497 D HA -0.171 4.474 4.640 0.009 0.000 0.199 497 D C 2.100 178.448 176.300 0.080 0.000 0.984 497 D CA 1.132 55.158 54.000 0.044 0.000 0.834 497 D CB 0.119 40.940 40.800 0.036 0.000 0.955 497 D HN 0.169 nan 8.370 nan 0.000 0.465 498 L N 0.662 121.938 121.223 0.088 0.000 2.023 498 L HA -0.131 4.214 4.340 0.009 0.000 0.205 498 L C 2.014 179.014 176.870 0.216 0.000 1.073 498 L CA 1.134 56.067 54.840 0.155 0.000 0.745 498 L CB -0.426 41.704 42.059 0.118 0.000 0.900 498 L HN -0.112 nan 8.230 nan 0.000 0.435 499 I N -0.148 120.487 120.570 0.107 0.000 2.208 499 I HA -0.301 3.875 4.170 0.009 0.000 0.245 499 I C 2.573 178.811 176.117 0.202 0.000 1.097 499 I CA 1.258 62.620 61.300 0.103 0.000 1.363 499 I CB -1.491 36.524 38.000 0.026 0.000 1.051 499 I HN 0.502 nan 8.210 nan 0.000 0.413 500 Q N 0.385 120.267 119.800 0.138 0.000 2.170 500 Q HA -0.222 4.123 4.340 0.009 0.000 0.203 500 Q C 2.158 178.291 176.000 0.222 0.000 0.976 500 Q CA 1.503 57.381 55.803 0.126 0.000 0.858 500 Q CB 0.065 28.829 28.738 0.044 0.000 0.907 500 Q HN 0.613 nan 8.270 nan 0.000 0.433 501 Q N -1.242 118.692 119.800 0.224 0.000 2.123 501 Q HA -0.139 4.207 4.340 0.009 0.000 0.199 501 Q C 1.698 177.845 176.000 0.245 0.000 0.966 501 Q CA 1.033 56.957 55.803 0.202 0.000 0.845 501 Q CB 0.008 28.835 28.738 0.150 0.000 0.907 501 Q HN 0.391 nan 8.270 nan 0.000 0.439 502 Y N -0.920 119.483 120.300 0.173 0.000 2.200 502 Y HA -0.276 4.279 4.550 0.009 0.000 0.290 502 Y C 2.086 178.179 175.900 0.323 0.000 1.137 502 Y CA 1.369 59.594 58.100 0.209 0.000 1.163 502 Y CB -0.447 38.138 38.460 0.208 0.000 0.988 502 Y HN 0.206 nan 8.280 nan 0.000 0.518 503 Y N 0.157 120.667 120.300 0.351 0.000 2.207 503 Y HA -0.263 4.294 4.550 0.011 0.000 0.287 503 Y C 1.935 178.030 175.900 0.326 0.000 1.156 503 Y CA 1.531 59.811 58.100 0.300 0.000 1.182 503 Y CB -0.587 37.982 38.460 0.181 0.000 0.979 503 Y HN 0.063 nan 8.280 nan 0.000 0.521 504 L N -0.480 121.009 121.223 0.443 0.000 2.201 504 L HA -0.155 4.190 4.340 0.009 0.000 0.212 504 L C 2.319 179.282 176.870 0.156 0.000 1.105 504 L CA 1.720 56.740 54.840 0.300 0.000 0.775 504 L CB -0.702 41.492 42.059 0.226 0.000 0.913 504 L HN 0.384 nan 8.230 nan 0.000 0.440 505 T N -3.962 110.660 114.554 0.113 0.000 3.107 505 T HA 0.043 4.398 4.350 0.009 0.000 0.249 505 T C 0.480 175.142 174.700 -0.063 0.000 1.096 505 T CA -0.319 61.780 62.100 -0.002 0.000 1.012 505 T CB -0.324 68.494 68.868 -0.082 0.000 0.977 505 T HN -0.104 nan 8.240 nan 0.000 0.527 506 F N 3.207 123.039 119.950 -0.197 0.000 2.506 506 F HA 0.422 4.955 4.527 0.010 0.000 0.351 506 F C 0.664 176.185 175.800 -0.464 0.000 1.136 506 F CA -0.599 57.135 58.000 -0.444 0.000 1.298 506 F CB 0.604 39.112 39.000 -0.821 0.000 1.145 506 F HN 0.103 nan 8.300 nan 0.000 0.593 507 N N 4.227 122.649 118.700 -0.463 0.000 2.558 507 N HA 0.157 4.902 4.740 0.009 0.000 0.242 507 N C -0.507 174.850 175.510 -0.255 0.000 0.979 507 N CA -0.353 52.546 53.050 -0.251 0.000 0.931 507 N CB -0.005 38.352 38.487 -0.216 0.000 1.122 507 N HN 0.399 nan 8.380 nan 0.000 0.508 508 F N 0.519 120.517 119.950 0.080 0.000 2.731 508 F HA 0.284 4.816 4.527 0.009 0.000 0.304 508 F C 0.488 176.315 175.800 0.045 0.000 1.133 508 F CA -0.036 58.014 58.000 0.085 0.000 1.380 508 F CB 0.270 39.288 39.000 0.030 0.000 1.079 508 F HN 0.245 nan 8.300 nan 0.000 0.550 509 D N -1.140 119.333 120.400 0.122 0.000 2.585 509 D HA 0.201 4.847 4.640 0.009 0.000 0.254 509 D C -0.195 176.123 176.300 0.030 0.000 1.067 509 D CA -0.545 53.504 54.000 0.081 0.000 1.090 509 D CB 0.839 41.681 40.800 0.070 0.000 1.408 509 D HN -0.221 nan 8.370 nan 0.000 0.554 510 N N 1.291 120.006 118.700 0.025 0.000 2.746 510 N HA -0.163 4.583 4.740 0.009 0.000 0.250 510 N C -0.539 174.972 175.510 0.002 0.000 1.055 510 N CA 0.650 53.704 53.050 0.007 0.000 0.699 510 N CB -0.935 37.547 38.487 -0.008 0.000 0.919 510 N HN 0.538 nan 8.380 nan 0.000 0.548 511 E N 0.428 120.637 120.200 0.016 0.000 2.373 511 E HA 0.460 4.815 4.350 0.009 0.000 0.263 511 E C -1.823 174.781 176.600 0.008 0.000 1.073 511 E CA -1.483 54.925 56.400 0.014 0.000 0.894 511 E CB 0.398 30.117 29.700 0.031 0.000 1.008 511 E HN 0.083 nan 8.360 nan 0.000 0.420 512 P HA -0.057 nan 4.420 nan 0.000 0.266 512 P C -0.641 176.663 177.300 0.005 0.000 1.193 512 P CA 0.333 63.433 63.100 0.001 0.000 0.770 512 P CB 0.690 32.389 31.700 -0.001 0.000 0.836 513 E N 0.825 121.027 120.200 0.003 0.000 2.359 513 E HA 0.140 4.495 4.350 0.009 0.000 0.255 513 E C 0.273 176.876 176.600 0.005 0.000 1.191 513 E CA -0.557 55.846 56.400 0.005 0.000 0.952 513 E CB 0.256 29.958 29.700 0.003 0.000 1.152 513 E HN 0.359 nan 8.360 nan 0.000 0.496 514 N N 2.049 120.752 118.700 0.005 0.000 3.322 514 N HA 0.008 4.753 4.740 0.009 0.000 0.290 514 N C 0.856 176.368 175.510 0.003 0.000 1.297 514 N CA -0.132 52.921 53.050 0.005 0.000 1.167 514 N CB -0.115 38.375 38.487 0.006 0.000 1.434 514 N HN 0.518 nan 8.380 nan 0.000 0.526 515 I N -0.407 120.165 120.570 0.002 0.000 2.358 515 I HA -0.166 4.010 4.170 0.009 0.000 0.257 515 I C 0.207 176.325 176.117 0.001 0.000 1.123 515 I CA 1.162 62.462 61.300 0.001 0.000 1.393 515 I CB -1.755 36.245 38.000 0.000 0.000 1.073 515 I HN 0.438 nan 8.210 nan 0.000 0.437 516 S N 0.841 116.542 115.700 0.002 0.000 3.601 516 S HA -0.069 4.406 4.470 0.009 0.000 0.730 516 S C -0.164 174.436 174.600 0.001 0.000 0.515 516 S CA 0.325 58.526 58.200 0.002 0.000 1.463 516 S CB -1.998 61.203 63.200 0.001 0.000 0.924 516 S HN 0.840 nan 8.310 nan 0.000 1.050 517 I N 1.656 122.227 120.570 0.001 0.000 2.793 517 I HA 0.783 4.958 4.170 0.009 0.000 0.313 517 I C 0.475 176.592 176.117 0.001 0.000 0.998 517 I CA -1.140 60.160 61.300 0.001 0.000 1.140 517 I CB 1.184 39.184 38.000 0.001 0.000 1.327 517 I HN 0.701 nan 8.210 nan 0.000 0.491 518 E N 2.541 122.741 120.200 0.001 0.000 2.384 518 E HA 0.137 4.493 4.350 0.009 0.000 0.266 518 E C -0.736 175.865 176.600 0.001 0.000 1.012 518 E CA -0.588 55.812 56.400 0.001 0.000 0.901 518 E CB 0.252 29.952 29.700 0.000 0.000 0.967 518 E HN 0.522 nan 8.360 nan 0.000 0.435 519 N N 2.388 121.088 118.700 0.001 0.000 2.356 519 N HA 0.009 4.754 4.740 0.009 0.000 0.252 519 N C -0.522 174.988 175.510 0.001 0.000 1.241 519 N CA 0.280 53.330 53.050 0.001 0.000 0.861 519 N CB 0.266 38.754 38.487 0.001 0.000 1.075 519 N HN 0.438 nan 8.380 nan 0.000 0.461 520 L N 0.095 121.319 121.223 0.001 0.000 2.472 520 L HA 0.329 4.674 4.340 0.009 0.000 0.256 520 L C 1.075 177.945 176.870 0.001 0.000 1.111 520 L CA -0.747 54.093 54.840 0.001 0.000 0.800 520 L CB 0.461 42.520 42.059 0.001 0.000 1.286 520 L HN 0.400 nan 8.230 nan 0.000 0.479 521 S N -0.499 115.201 115.700 0.001 0.000 2.562 521 S HA -0.047 4.428 4.470 0.009 0.000 0.281 521 S C 1.299 175.900 174.600 0.001 0.000 1.333 521 S CA 0.187 58.387 58.200 0.001 0.000 1.052 521 S CB 0.948 64.149 63.200 0.001 0.000 0.884 521 S HN 0.660 nan 8.310 nan 0.000 0.506 522 S N 2.919 118.619 115.700 0.001 0.000 2.389 522 S HA -0.154 4.321 4.470 0.009 0.000 0.231 522 S C 0.375 174.976 174.600 0.001 0.000 1.052 522 S CA 1.553 59.753 58.200 0.001 0.000 1.053 522 S CB -0.363 62.838 63.200 0.001 0.000 0.886 522 S HN 0.823 nan 8.310 nan 0.000 0.456 523 D N 0.646 121.046 120.400 0.001 0.000 2.344 523 D HA 0.361 5.006 4.640 0.009 0.000 0.239 523 D C -0.783 175.517 176.300 0.001 0.000 1.064 523 D CA -0.285 53.716 54.000 0.001 0.000 0.829 523 D CB 1.424 42.224 40.800 0.001 0.000 1.129 523 D HN 0.291 nan 8.370 nan 0.000 0.506 524 I N 3.480 124.051 120.570 0.001 0.000 2.337 524 I HA 0.228 4.404 4.170 0.009 0.000 0.291 524 I C 0.526 176.643 176.117 0.001 0.000 1.046 524 I CA -0.400 60.901 61.300 0.001 0.000 1.324 524 I CB 0.869 38.870 38.000 0.001 0.000 1.409 524 I HN 0.146 nan 8.210 nan 0.000 0.494 525 I N 5.793 126.364 120.570 0.001 0.000 2.342 525 I HA 0.544 4.719 4.170 0.009 0.000 0.291 525 I C 0.655 176.773 176.117 0.001 0.000 1.010 525 I CA 0.128 61.429 61.300 0.001 0.000 1.308 525 I CB 1.227 39.228 38.000 0.001 0.000 1.400 525 I HN 0.699 nan 8.210 nan 0.000 0.488 526 G N 4.604 113.405 108.800 0.001 0.000 2.720 526 G HA2 0.627 4.593 3.960 0.009 0.000 0.295 526 G HA3 0.627 4.593 3.960 0.009 0.000 0.295 526 G C -1.800 173.100 174.900 0.001 0.000 1.437 526 G CA -0.506 44.594 45.100 0.001 0.000 0.886 526 G HN 0.370 nan 8.290 nan 0.000 0.509 527 Q N 0.332 120.133 119.800 0.001 0.000 2.337 527 Q HA 0.571 4.916 4.340 0.009 0.000 0.266 527 Q C 0.040 176.041 176.000 0.002 0.000 1.023 527 Q CA -0.607 55.197 55.803 0.001 0.000 0.829 527 Q CB 2.584 31.323 28.738 0.001 0.000 1.306 527 Q HN 0.527 nan 8.270 nan 0.000 0.449 528 L N 1.693 122.917 121.223 0.002 0.000 2.485 528 L HA 0.067 4.412 4.340 0.009 0.000 0.275 528 L C 0.585 177.456 176.870 0.002 0.000 1.207 528 L CA 0.063 54.904 54.840 0.002 0.000 0.855 528 L CB 0.411 42.471 42.059 0.002 0.000 1.114 528 L HN 0.542 nan 8.230 nan 0.000 0.485 529 E N 2.411 122.613 120.200 0.003 0.000 2.480 529 E HA 0.001 4.356 4.350 0.009 0.000 0.258 529 E C -0.713 175.889 176.600 0.004 0.000 0.984 529 E CA -0.605 55.797 56.400 0.003 0.000 0.930 529 E CB 0.558 30.261 29.700 0.004 0.000 0.936 529 E HN 0.201 nan 8.360 nan 0.000 0.466 530 L N 4.311 125.536 121.223 0.004 0.000 2.578 530 L HA -0.063 4.282 4.340 0.009 0.000 0.279 530 L C 0.477 177.350 176.870 0.005 0.000 1.227 530 L CA 1.201 56.043 54.840 0.004 0.000 0.900 530 L CB -0.450 41.612 42.059 0.004 0.000 1.144 530 L HN 0.479 nan 8.230 nan 0.000 0.496 531 M N 2.455 122.059 119.600 0.006 0.000 2.336 531 M HA 0.676 5.161 4.480 0.009 0.000 0.342 531 M C -2.324 173.981 176.300 0.010 0.000 1.128 531 M CA -1.927 53.378 55.300 0.008 0.000 1.016 531 M CB 0.719 33.324 32.600 0.008 0.000 1.665 531 M HN 0.238 nan 8.290 nan 0.000 0.445 532 P HA 0.039 nan 4.420 nan 0.000 0.261 532 P C -0.980 176.329 177.300 0.016 0.000 1.183 532 P CA -0.037 63.072 63.100 0.014 0.000 0.761 532 P CB 0.187 31.898 31.700 0.018 0.000 0.785 533 N N 4.580 123.288 118.700 0.013 0.000 2.466 533 N HA 0.014 4.759 4.740 0.009 0.000 0.263 533 N C -0.164 175.356 175.510 0.018 0.000 1.178 533 N CA -0.139 52.919 53.050 0.012 0.000 0.983 533 N CB 0.235 38.727 38.487 0.008 0.000 1.331 533 N HN 0.196 nan 8.380 nan 0.000 0.500 534 I N 2.309 122.893 120.570 0.023 0.000 2.741 534 I HA -0.113 4.062 4.170 0.009 0.000 0.288 534 I C 1.223 177.357 176.117 0.027 0.000 1.192 534 I CA 0.191 61.513 61.300 0.035 0.000 1.426 534 I CB -0.337 37.692 38.000 0.048 0.000 1.367 534 I HN 0.545 nan 8.210 nan 0.000 0.563 535 E N 8.135 128.356 120.200 0.036 0.000 2.316 535 E HA 0.169 4.524 4.350 0.009 0.000 0.275 535 E C -0.314 176.301 176.600 0.026 0.000 1.029 535 E CA -0.576 55.841 56.400 0.028 0.000 0.871 535 E CB 0.702 30.424 29.700 0.037 0.000 1.022 535 E HN 0.398 nan 8.360 nan 0.000 0.418 536 R N 2.283 122.771 120.500 -0.020 0.000 2.590 536 R HA 0.201 4.547 4.340 0.009 0.000 0.274 536 R C 0.211 176.493 176.300 -0.030 0.000 1.061 536 R CA -0.223 55.816 56.100 -0.102 0.000 1.081 536 R CB 0.034 30.255 30.300 -0.131 0.000 0.984 536 R HN 0.519 nan 8.270 nan 0.000 0.448 537 F N 0.155 120.107 119.950 0.004 0.000 2.403 537 F HA 0.555 5.087 4.527 0.009 0.000 0.326 537 F C -2.221 173.568 175.800 -0.018 0.000 1.081 537 F CA -3.876 54.116 58.000 -0.013 0.000 1.041 537 F CB -0.664 38.318 39.000 -0.030 0.000 1.234 537 F HN 0.270 nan 8.300 nan 0.000 0.503 538 P HA 0.121 nan 4.420 nan 0.000 0.266 538 P C -1.200 176.263 177.300 0.272 0.000 1.215 538 P CA 0.091 63.309 63.100 0.197 0.000 0.763 538 P CB 0.283 32.052 31.700 0.116 0.000 0.806 539 N N 2.448 121.243 118.700 0.159 0.000 2.501 539 N HA 0.463 5.209 4.740 0.009 0.000 0.245 539 N C 0.777 176.338 175.510 0.085 0.000 0.974 539 N CA 0.286 53.426 53.050 0.150 0.000 0.941 539 N CB 0.181 38.716 38.487 0.080 0.000 1.122 539 N HN 0.535 nan 8.380 nan 0.000 0.507 540 G N 2.423 111.271 108.800 0.081 0.000 2.273 540 G HA2 -0.201 3.765 3.960 0.009 0.000 0.162 540 G HA3 -0.201 3.765 3.960 0.009 0.000 0.162 540 G C -0.499 174.440 174.900 0.064 0.000 1.006 540 G CA -0.664 44.471 45.100 0.058 0.000 0.704 540 G HN 0.483 nan 8.290 nan 0.000 0.487 541 K N 1.307 121.755 120.400 0.081 0.000 2.476 541 K HA -0.016 4.309 4.320 0.009 0.000 0.273 541 K C 0.608 177.275 176.600 0.113 0.000 1.056 541 K CA 0.649 56.969 56.287 0.055 0.000 1.150 541 K CB 0.687 33.269 32.500 0.137 0.000 0.838 541 K HN 0.675 nan 8.250 nan 0.000 0.486 542 K N 3.115 123.487 120.400 -0.047 0.000 2.143 542 K HA 0.263 4.588 4.320 0.009 0.000 0.272 542 K C -1.154 175.368 176.600 -0.130 0.000 1.001 542 K CA -0.485 55.818 56.287 0.027 0.000 0.915 542 K CB 0.639 33.135 32.500 -0.006 0.000 1.047 542 K HN 0.282 nan 8.250 nan 0.000 0.458 543 Y N 1.082 121.383 120.300 0.002 0.000 2.457 543 Y HA 0.274 4.829 4.550 0.010 0.000 0.343 543 Y C -0.738 175.183 175.900 0.034 0.000 0.994 543 Y CA -0.877 57.229 58.100 0.010 0.000 1.031 543 Y CB 2.330 40.792 38.460 0.003 0.000 1.246 543 Y HN 0.560 nan 8.280 nan 0.000 0.449 544 E N 3.675 123.965 120.200 0.150 0.000 2.165 544 E HA 0.588 4.943 4.350 0.009 0.000 0.266 544 E C -1.519 175.147 176.600 0.110 0.000 0.889 544 E CA -0.740 55.725 56.400 0.108 0.000 0.756 544 E CB 1.761 31.491 29.700 0.050 0.000 1.131 544 E HN 0.348 nan 8.360 nan 0.000 0.411 545 L N 1.685 122.975 121.223 0.113 0.000 2.323 545 L HA 0.309 4.655 4.340 0.009 0.000 0.265 545 L C 0.219 177.108 176.870 0.032 0.000 1.012 545 L CA -0.611 54.285 54.840 0.092 0.000 0.820 545 L CB 1.303 43.449 42.059 0.144 0.000 1.334 545 L HN 0.467 nan 8.230 nan 0.000 0.427 546 D N -1.270 119.136 120.400 0.010 0.000 2.525 546 D HA 0.259 4.904 4.640 0.009 0.000 0.229 546 D C -0.468 175.793 176.300 -0.065 0.000 1.202 546 D CA -0.252 53.725 54.000 -0.038 0.000 0.828 546 D CB 0.095 40.879 40.800 -0.026 0.000 1.008 546 D HN 0.323 nan 8.370 nan 0.000 0.493 547 K N -0.265 120.112 120.400 -0.038 0.000 2.527 547 K HA 0.251 4.576 4.320 0.009 0.000 0.260 547 K C -1.320 175.330 176.600 0.082 0.000 0.937 547 K CA -0.765 55.508 56.287 -0.023 0.000 0.826 547 K CB 1.967 34.485 32.500 0.030 0.000 1.359 547 K HN 0.018 nan 8.250 nan 0.000 0.434 548 Y N 2.274 122.619 120.300 0.075 0.000 2.556 548 Y HA 0.021 4.576 4.550 0.009 0.000 0.352 548 Y C 1.204 177.272 175.900 0.279 0.000 1.006 548 Y CA -0.597 57.602 58.100 0.164 0.000 1.277 548 Y CB 0.752 39.375 38.460 0.272 0.000 1.136 548 Y HN 0.584 nan 8.280 nan 0.000 0.523 549 T N 0.313 115.284 114.554 0.695 0.000 2.802 549 T HA 0.021 4.376 4.350 0.009 0.000 0.305 549 T C 1.398 176.179 174.700 0.135 0.000 1.053 549 T CA -0.772 61.516 62.100 0.314 0.000 1.058 549 T CB 0.870 69.946 68.868 0.347 0.000 0.988 549 T HN 0.811 nan 8.240 nan 0.000 0.539 550 M N 0.011 119.520 119.600 -0.152 0.000 2.267 550 M HA 0.002 4.488 4.480 0.009 0.000 0.263 550 M C 1.363 177.528 176.300 -0.224 0.000 1.063 550 M CA 1.718 56.850 55.300 -0.280 0.000 1.090 550 M CB -1.012 31.344 32.600 -0.408 0.000 1.392 550 M HN 0.556 nan 8.290 nan 0.000 0.422 551 F N 0.775 120.695 119.950 -0.049 0.000 2.186 551 F HA -0.070 4.462 4.527 0.009 0.000 0.299 551 F C 2.209 177.940 175.800 -0.115 0.000 1.090 551 F CA 1.771 59.703 58.000 -0.114 0.000 1.307 551 F CB -1.061 37.806 39.000 -0.222 0.000 1.019 551 F HN 0.270 nan 8.300 nan 0.000 0.489 552 H N -2.136 117.069 119.070 0.225 0.000 2.299 552 H HA -0.159 4.402 4.556 0.009 0.000 0.302 552 H C 1.985 177.320 175.328 0.012 0.000 1.078 552 H CA 1.984 58.081 56.048 0.082 0.000 1.323 552 H CB -0.554 29.229 29.762 0.035 0.000 1.381 552 H HN 0.051 nan 8.280 nan 0.000 0.498 553 Y N 0.863 121.134 120.300 -0.048 0.000 2.053 553 Y HA -0.271 4.284 4.550 0.008 0.000 0.277 553 Y C 2.580 178.476 175.900 -0.006 0.000 1.159 553 Y CA 1.397 59.416 58.100 -0.134 0.000 1.125 553 Y CB -0.852 37.530 38.460 -0.130 0.000 0.969 553 Y HN 0.115 nan 8.280 nan 0.000 0.492 554 L N -0.730 120.593 121.223 0.167 0.000 2.012 554 L HA -0.286 4.059 4.340 0.009 0.000 0.210 554 L C 2.631 179.560 176.870 0.099 0.000 1.073 554 L CA 1.745 56.653 54.840 0.115 0.000 0.748 554 L CB -0.441 41.649 42.059 0.053 0.000 0.891 554 L HN 0.108 nan 8.230 nan 0.000 0.431 555 R N 0.711 121.263 120.500 0.086 0.000 2.105 555 R HA -0.158 4.187 4.340 0.009 0.000 0.239 555 R C 2.071 178.406 176.300 0.059 0.000 1.135 555 R CA 1.763 57.903 56.100 0.067 0.000 0.967 555 R CB -0.736 29.606 30.300 0.069 0.000 0.861 555 R HN 0.339 nan 8.270 nan 0.000 0.442 556 A N 0.246 123.090 122.820 0.040 0.000 2.070 556 A HA -0.127 4.198 4.320 0.009 0.000 0.220 556 A C 1.515 179.173 177.584 0.123 0.000 1.159 556 A CA 1.322 53.380 52.037 0.034 0.000 0.656 556 A CB -0.329 18.615 19.000 -0.094 0.000 0.800 556 A HN 0.590 nan 8.150 nan 0.000 0.453 557 Q N 0.071 119.964 119.800 0.155 0.000 2.247 557 Q HA 0.139 4.484 4.340 0.009 0.000 0.205 557 Q C -0.525 175.561 176.000 0.144 0.000 0.896 557 Q CA 0.044 55.951 55.803 0.173 0.000 0.950 557 Q CB 0.263 29.117 28.738 0.193 0.000 1.054 557 Q HN 0.688 nan 8.270 nan 0.000 0.482 558 E N 0.541 120.803 120.200 0.103 0.000 2.222 558 E HA 0.545 4.900 4.350 0.009 0.000 0.267 558 E C -0.725 175.936 176.600 0.102 0.000 0.963 558 E CA -0.658 55.749 56.400 0.012 0.000 0.837 558 E CB 1.172 30.859 29.700 -0.021 0.000 1.183 558 E HN 0.037 nan 8.360 nan 0.000 0.403 559 F N -1.761 118.193 119.950 0.007 0.000 3.016 559 F HA 0.521 5.053 4.527 0.008 0.000 0.324 559 F C -1.239 174.525 175.800 -0.060 0.000 1.196 559 F CA -1.124 56.867 58.000 -0.016 0.000 0.929 559 F CB 1.078 40.075 39.000 -0.006 0.000 1.440 559 F HN 0.180 nan 8.300 nan 0.000 0.505 560 E N 0.805 121.249 120.200 0.407 0.000 2.182 560 E HA 0.242 4.597 4.350 0.009 0.000 0.258 560 E C -1.089 175.675 176.600 0.273 0.000 0.879 560 E CA -0.794 55.662 56.400 0.094 0.000 0.754 560 E CB 1.159 30.860 29.700 0.002 0.000 1.162 560 E HN 0.707 nan 8.360 nan 0.000 0.419 566 I N 1.680 121.873 120.570 -0.629 0.000 3.062 566 I HA 0.754 4.929 4.170 0.009 0.000 0.173 566 I C -0.441 175.356 176.117 -0.533 0.000 1.464 566 I CA 0.493 61.135 61.300 -1.097 0.000 0.609 566 I CB 0.606 37.657 38.000 -1.583 0.000 1.899 566 I HN 0.837 nan 8.210 nan 0.000 1.013 567 A N 0.574 123.116 122.820 -0.463 0.000 2.549 567 A HA 0.581 4.906 4.320 0.009 0.000 0.297 567 A C -2.014 175.421 177.584 -0.249 0.000 0.983 567 A CA -0.468 51.377 52.037 -0.321 0.000 0.654 567 A CB 0.515 19.264 19.000 -0.418 0.000 1.319 567 A HN 0.503 nan 8.150 nan 0.000 0.428 568 L N 0.222 121.347 121.223 -0.163 0.000 2.466 568 L HA 0.716 5.061 4.340 0.009 0.000 0.258 568 L C 0.119 176.955 176.870 -0.057 0.000 0.973 568 L CA 0.100 54.877 54.840 -0.106 0.000 0.826 568 L CB 2.482 44.491 42.059 -0.082 0.000 1.372 568 L HN 0.819 nan 8.230 nan 0.000 0.409 569 T N 3.038 117.577 114.554 -0.025 0.000 2.761 569 T HA 0.153 4.508 4.350 0.009 0.000 0.287 569 T C -0.102 174.597 174.700 -0.001 0.000 0.931 569 T CA 0.238 62.342 62.100 0.007 0.000 1.164 569 T CB -0.514 68.407 68.868 0.088 0.000 0.876 569 T HN 0.404 nan 8.240 nan 0.000 0.534 570 N N 1.319 120.012 118.700 -0.011 0.000 2.430 570 N HA 0.281 5.027 4.740 0.009 0.000 0.298 570 N C 0.264 175.770 175.510 -0.006 0.000 1.130 570 N CA -0.678 52.380 53.050 0.012 0.000 0.894 570 N CB 1.877 40.389 38.487 0.040 0.000 1.209 570 N HN 0.320 nan 8.380 nan 0.000 0.503 571 S N 0.191 115.918 115.700 0.045 0.000 2.554 571 S HA 0.227 4.702 4.470 0.009 0.000 0.226 571 S C -0.016 174.748 174.600 0.273 0.000 0.980 571 S CA -0.384 57.864 58.200 0.079 0.000 0.939 571 S CB 0.337 63.577 63.200 0.067 0.000 0.832 571 S HN 0.339 nan 8.310 nan 0.000 0.486 572 V N 2.629 122.675 119.914 0.220 0.000 2.513 572 V HA 0.295 4.420 4.120 0.009 0.000 0.299 572 V C 0.345 176.481 176.094 0.069 0.000 1.035 572 V CA -0.696 61.690 62.300 0.143 0.000 0.889 572 V CB 1.800 33.673 31.823 0.084 0.000 0.988 572 V HN 0.191 nan 8.190 nan 0.000 0.440 573 N N 2.279 120.891 118.700 -0.148 0.000 2.207 573 N HA -0.096 4.649 4.740 0.009 0.000 0.182 573 N C 1.399 176.774 175.510 -0.226 0.000 1.020 573 N CA 0.698 53.502 53.050 -0.411 0.000 0.858 573 N CB -0.039 37.961 38.487 -0.812 0.000 0.991 573 N HN 0.703 nan 8.380 nan 0.000 0.427 574 E N 0.583 120.765 120.200 -0.030 0.000 2.233 574 E HA -0.093 4.262 4.350 0.009 0.000 0.199 574 E C 0.147 176.746 176.600 -0.003 0.000 1.004 574 E CA 0.889 57.312 56.400 0.038 0.000 0.819 574 E CB -0.271 29.482 29.700 0.087 0.000 0.738 574 E HN 0.381 nan 8.360 nan 0.000 0.478 575 A N 0.894 123.711 122.820 -0.005 0.000 2.527 575 A HA 0.331 4.656 4.320 0.009 0.000 0.313 575 A C -0.295 177.287 177.584 -0.004 0.000 1.410 575 A CA -0.409 51.633 52.037 0.008 0.000 1.060 575 A CB -0.263 18.755 19.000 0.029 0.000 1.137 575 A HN 0.025 nan 8.150 nan 0.000 0.542 580 S N -0.522 115.175 115.700 -0.004 0.000 2.583 580 S HA 0.318 4.793 4.470 0.009 0.000 0.239 580 S C 0.414 174.980 174.600 -0.056 0.000 0.966 580 S CA -0.286 57.887 58.200 -0.043 0.000 0.973 580 S CB -0.095 63.057 63.200 -0.080 0.000 0.794 580 S HN 0.149 nan 8.310 nan 0.000 0.463 581 R N 0.926 121.421 120.500 -0.009 0.000 2.514 581 R HA 0.600 4.945 4.340 0.009 0.000 0.301 581 R C -1.256 175.070 176.300 0.045 0.000 0.962 581 R CA -0.461 55.639 56.100 0.000 0.000 0.882 581 R CB 1.874 32.181 30.300 0.010 0.000 1.143 581 R HN 0.005 nan 8.270 nan 0.000 0.452 582 V N 4.255 124.196 119.914 0.046 0.000 2.407 582 V HA 0.140 4.265 4.120 0.009 0.000 0.291 582 V C -0.502 175.636 176.094 0.074 0.000 1.018 582 V CA -0.930 61.432 62.300 0.102 0.000 0.842 582 V CB 1.035 32.943 31.823 0.141 0.000 0.996 582 V HN 0.629 nan 8.190 nan 0.000 0.426 583 Y N 4.520 124.811 120.300 -0.015 0.000 2.546 583 Y HA 0.386 4.942 4.550 0.009 0.000 0.351 583 Y C 0.442 176.314 175.900 -0.047 0.000 1.266 583 Y CA 0.779 58.845 58.100 -0.056 0.000 1.487 583 Y CB 0.768 39.148 38.460 -0.134 0.000 1.365 583 Y HN 0.654 nan 8.280 nan 0.000 0.642 584 T N 6.133 119.793 114.554 -1.491 0.000 3.159 584 T HA 0.214 4.569 4.350 0.009 0.000 0.343 584 T C -0.499 173.482 174.700 -1.198 0.000 1.364 584 T CA -0.378 61.020 62.100 -1.170 0.000 1.102 584 T CB 0.227 68.728 68.868 -0.611 0.000 1.263 584 T HN 0.514 nan 8.240 nan 0.000 0.477 585 F N 0.080 119.525 119.950 -0.841 0.000 2.660 585 F HA 0.625 5.156 4.527 0.006 0.000 0.302 585 F C -0.172 175.454 175.800 -0.289 0.000 1.103 585 F CA -0.894 56.864 58.000 -0.403 0.000 1.340 585 F CB -0.268 38.619 39.000 -0.187 0.000 1.048 585 F HN 0.229 nan 8.300 nan 0.000 0.551 586 F N 0.882 120.481 119.950 -0.584 0.000 2.370 586 F HA 0.366 4.897 4.527 0.006 0.000 0.319 586 F C 1.229 176.906 175.800 -0.206 0.000 1.129 586 F CA -2.012 55.686 58.000 -0.503 0.000 1.109 586 F CB 0.631 39.164 39.000 -0.779 0.000 1.262 586 F HN -0.081 nan 8.300 nan 0.000 0.534 587 S N 0.539 116.300 115.700 0.102 0.000 2.573 587 S HA -0.037 4.438 4.470 0.009 0.000 0.297 587 S C 1.301 175.978 174.600 0.129 0.000 1.280 587 S CA 0.020 58.281 58.200 0.102 0.000 1.061 587 S CB 0.263 63.516 63.200 0.087 0.000 0.812 587 S HN 0.732 nan 8.310 nan 0.000 0.500 588 S N 3.316 119.071 115.700 0.092 0.000 2.419 588 S HA -0.139 4.336 4.470 0.009 0.000 0.235 588 S C 1.182 175.826 174.600 0.072 0.000 1.019 588 S CA 1.248 59.494 58.200 0.077 0.000 0.982 588 S CB -0.457 62.779 63.200 0.060 0.000 0.789 588 S HN 0.845 nan 8.310 nan 0.000 0.490 589 D N 0.635 121.078 120.400 0.072 0.000 2.117 589 D HA -0.117 4.528 4.640 0.009 0.000 0.197 589 D C 1.655 177.978 176.300 0.039 0.000 0.987 589 D CA 1.352 55.379 54.000 0.045 0.000 0.829 589 D CB -0.488 40.337 40.800 0.042 0.000 0.961 589 D HN 0.572 nan 8.370 nan 0.000 0.460 590 Y N 2.243 122.521 120.300 -0.036 0.000 2.165 590 Y HA -0.262 4.293 4.550 0.009 0.000 0.286 590 Y C 2.374 178.251 175.900 -0.038 0.000 1.155 590 Y CA 1.720 59.783 58.100 -0.062 0.000 1.164 590 Y CB -0.189 38.204 38.460 -0.111 0.000 0.978 590 Y HN -0.091 nan 8.280 nan 0.000 0.513 591 V N -1.300 118.709 119.914 0.159 0.000 2.594 591 V HA -0.226 3.900 4.120 0.009 0.000 0.253 591 V C 1.944 178.019 176.094 -0.031 0.000 1.069 591 V CA 2.097 64.446 62.300 0.081 0.000 1.082 591 V CB -0.619 31.252 31.823 0.080 0.000 0.680 591 V HN 0.347 nan 8.190 nan 0.000 0.469 592 K N 0.425 120.801 120.400 -0.040 0.000 2.103 592 K HA 0.002 4.327 4.320 0.009 0.000 0.204 592 K C 1.804 178.345 176.600 -0.098 0.000 1.052 592 K CA 1.031 57.286 56.287 -0.053 0.000 0.945 592 K CB -0.212 32.269 32.500 -0.031 0.000 0.722 592 K HN 0.414 nan 8.250 nan 0.000 0.443 593 K N 1.644 121.944 120.400 -0.167 0.000 2.773 593 K HA -0.023 4.302 4.320 0.009 0.000 0.222 593 K C -0.183 176.288 176.600 -0.216 0.000 0.985 593 K CA 0.192 56.355 56.287 -0.208 0.000 1.126 593 K CB -0.413 31.904 32.500 -0.304 0.000 0.919 593 K HN 0.039 nan 8.250 nan 0.000 0.487 600 A N -0.439 122.355 122.820 -0.043 0.000 6.647 600 A HA 0.067 4.392 4.320 0.009 0.000 0.236 600 A C 1.329 178.910 177.584 -0.006 0.000 2.220 600 A CA 2.535 54.562 52.037 -0.016 0.000 0.695 600 A CB -2.014 16.996 19.000 0.016 0.000 0.942 600 A HN 1.861 nan 8.150 nan 0.000 0.371 601 A N -1.090 121.725 122.820 -0.009 0.000 1.854 601 A HA 0.452 4.777 4.320 0.009 0.000 0.214 601 A C 1.053 178.551 177.584 -0.145 0.000 1.192 601 A CA 3.516 55.531 52.037 -0.036 0.000 0.611 601 A CB -0.518 18.482 19.000 -0.001 0.000 0.832 601 A HN 2.895 nan 8.150 nan 0.000 0.442 602 M N -5.738 113.743 119.600 -0.199 0.000 3.048 602 M HA 0.092 4.577 4.480 0.009 0.000 0.142 602 M C -0.222 175.582 176.300 -0.826 0.000 0.553 602 M CA 0.188 55.142 55.300 -0.577 0.000 1.024 602 M CB -1.310 30.648 32.600 -1.070 0.000 1.155 602 M HN 0.964 nan 8.290 nan 0.000 0.600 603 F N -1.295 118.227 119.950 -0.714 0.000 2.504 603 F HA -0.225 4.307 4.527 0.009 0.000 0.597 603 F C -0.130 175.578 175.800 -0.154 0.000 0.505 603 F CA 1.350 58.958 58.000 -0.653 0.000 1.106 603 F CB -1.452 37.312 39.000 -0.393 0.000 1.874 603 F HN 0.946 nan 8.300 nan 0.000 0.260 604 L N -1.877 119.429 121.223 0.139 0.000 2.611 604 L HA 0.806 5.151 4.340 0.009 0.000 0.260 604 L C 0.177 177.151 176.870 0.173 0.000 0.924 604 L CA -0.475 54.472 54.840 0.178 0.000 0.901 604 L CB 1.560 43.691 42.059 0.120 0.000 1.369 604 L HN 0.529 nan 8.230 nan 0.000 0.415 605 G N -0.363 108.557 108.800 0.200 0.000 2.234 605 G HA2 -0.216 3.749 3.960 0.009 0.000 0.153 605 G HA3 -0.216 3.749 3.960 0.009 0.000 0.153 605 G C 0.475 175.468 174.900 0.156 0.000 1.013 605 G CA 0.100 45.279 45.100 0.131 0.000 0.712 605 G HN 0.851 nan 8.290 nan 0.000 0.491 606 W N 1.179 122.517 121.300 0.064 0.000 2.355 606 W HA -0.114 4.551 4.660 0.009 0.000 0.309 606 W C 1.728 178.234 176.519 -0.022 0.000 1.206 606 W CA 1.908 59.274 57.345 0.036 0.000 1.284 606 W CB -0.292 29.214 29.460 0.078 0.000 1.145 606 W HN 0.096 nan 8.180 nan 0.000 0.502 607 V N 0.804 120.796 119.914 0.129 0.000 3.284 607 V HA -0.215 3.910 4.120 0.009 0.000 0.273 607 V C 1.231 177.268 176.094 -0.094 0.000 1.178 607 V CA 1.679 63.975 62.300 -0.006 0.000 1.177 607 V CB -1.036 30.806 31.823 0.031 0.000 0.793 607 V HN 0.149 nan 8.190 nan 0.000 0.536 608 E N 0.996 121.133 120.200 -0.106 0.000 2.434 608 E HA 0.136 4.491 4.350 0.009 0.000 0.243 608 E C 0.309 176.792 176.600 -0.194 0.000 1.250 608 E CA -0.507 55.820 56.400 -0.122 0.000 1.568 608 E CB 0.106 29.762 29.700 -0.075 0.000 1.435 608 E HN 0.719 nan 8.360 nan 0.000 0.432 609 Q N -0.607 119.033 119.800 -0.267 0.000 2.479 609 Q HA 0.001 4.347 4.340 0.009 0.000 0.267 609 Q C 0.424 176.314 176.000 -0.184 0.000 1.071 609 Q CA 0.184 55.801 55.803 -0.309 0.000 0.935 609 Q CB 0.367 28.905 28.738 -0.334 0.000 1.295 609 Q HN 0.241 nan 8.270 nan 0.000 0.476 610 L N 0.946 122.062 121.223 -0.179 0.000 2.592 610 L HA 0.065 4.411 4.340 0.009 0.000 0.227 610 L C 1.552 178.442 176.870 0.033 0.000 1.127 610 L CA 0.180 54.957 54.840 -0.104 0.000 0.884 610 L CB -0.471 41.453 42.059 -0.227 0.000 1.065 610 L HN 0.633 nan 8.230 nan 0.000 0.457 611 V N -0.106 119.804 119.914 -0.007 0.000 2.233 611 V HA -0.438 3.687 4.120 0.009 0.000 0.256 611 V C 2.360 178.537 176.094 0.139 0.000 1.069 611 V CA 2.706 65.035 62.300 0.049 0.000 1.054 611 V CB -0.783 31.046 31.823 0.009 0.000 0.664 611 V HN 0.551 nan 8.190 nan 0.000 0.453 612 Y N 1.387 121.693 120.300 0.009 0.000 2.193 612 Y HA -0.299 4.258 4.550 0.012 0.000 0.285 612 Y C 2.175 178.080 175.900 0.009 0.000 1.166 612 Y CA 2.304 60.409 58.100 0.009 0.000 1.181 612 Y CB -0.484 37.969 38.460 -0.013 0.000 0.976 612 Y HN 0.481 nan 8.280 nan 0.000 0.520 613 D N -0.814 119.738 120.400 0.253 0.000 2.149 613 D HA -0.150 4.495 4.640 0.009 0.000 0.201 613 D C 1.790 178.082 176.300 -0.014 0.000 0.972 613 D CA 1.235 55.339 54.000 0.172 0.000 0.835 613 D CB -0.534 40.402 40.800 0.226 0.000 0.966 613 D HN 0.364 nan 8.370 nan 0.000 0.476 614 F N 1.450 121.331 119.950 -0.115 0.000 2.026 614 F HA -0.262 4.268 4.527 0.004 0.000 0.296 614 F C 2.629 178.201 175.800 -0.380 0.000 1.133 614 F CA 2.045 59.811 58.000 -0.390 0.000 1.188 614 F CB -0.979 37.914 39.000 -0.178 0.000 0.968 614 F HN 0.009 nan 8.300 nan 0.000 0.476 615 T N -1.827 112.642 114.554 -0.142 0.000 2.759 615 T HA -0.263 4.093 4.350 0.009 0.000 0.269 615 T C 1.799 176.317 174.700 -0.303 0.000 1.042 615 T CA 1.942 63.906 62.100 -0.226 0.000 1.140 615 T CB -0.875 67.925 68.868 -0.112 0.000 0.864 615 T HN 0.433 nan 8.240 nan 0.000 0.455 616 D N 0.851 121.055 120.400 -0.327 0.000 2.133 616 D HA -0.127 4.518 4.640 0.009 0.000 0.195 616 D C 2.249 178.409 176.300 -0.234 0.000 0.997 616 D CA 1.438 55.271 54.000 -0.278 0.000 0.840 616 D CB -0.234 40.438 40.800 -0.213 0.000 0.947 616 D HN 0.656 nan 8.370 nan 0.000 0.452 617 E N -1.220 118.763 120.200 -0.362 0.000 2.285 617 E HA -0.060 4.295 4.350 0.009 0.000 0.194 617 E C 1.770 178.126 176.600 -0.407 0.000 0.997 617 E CA 1.189 57.371 56.400 -0.363 0.000 0.845 617 E CB 0.102 29.465 29.700 -0.562 0.000 0.782 617 E HN 0.457 nan 8.360 nan 0.000 0.491 618 T N -2.603 111.675 114.554 -0.460 0.000 3.100 618 T HA 0.109 4.464 4.350 0.009 0.000 0.253 618 T C 1.689 176.411 174.700 0.035 0.000 1.118 618 T CA 0.273 62.151 62.100 -0.371 0.000 1.058 618 T CB 0.338 68.976 68.868 -0.383 0.000 0.953 618 T HN -0.155 nan 8.240 nan 0.000 0.515 619 S N 1.254 116.954 115.700 0.000 0.000 2.559 619 S HA 0.156 4.631 4.470 0.009 0.000 0.226 619 S C 0.360 175.015 174.600 0.092 0.000 1.000 619 S CA -0.611 57.625 58.200 0.060 0.000 0.948 619 S CB 0.032 63.220 63.200 -0.019 0.000 0.870 619 S HN 0.836 nan 8.310 nan 0.000 0.497 620 E N 1.567 121.843 120.200 0.126 0.000 2.502 620 E HA 0.186 4.541 4.350 0.009 0.000 0.261 620 E C -0.895 175.761 176.600 0.093 0.000 0.974 620 E CA 0.076 56.541 56.400 0.110 0.000 0.936 620 E CB 0.422 30.206 29.700 0.140 0.000 0.926 620 E HN -0.032 nan 8.360 nan 0.000 0.459 621 V N 3.067 123.002 119.914 0.035 0.000 2.559 621 V HA 0.150 4.275 4.120 0.009 0.000 0.289 621 V C -0.092 175.991 176.094 -0.019 0.000 1.036 621 V CA -0.707 61.586 62.300 -0.012 0.000 0.887 621 V CB 1.280 33.098 31.823 -0.008 0.000 1.022 621 V HN 0.856 nan 8.190 nan 0.000 0.442 622 S N 3.514 119.190 115.700 -0.041 0.000 2.645 622 S HA 0.787 5.263 4.470 0.009 0.000 0.266 622 S C 0.088 174.662 174.600 -0.043 0.000 1.258 622 S CA -0.444 57.736 58.200 -0.033 0.000 0.990 622 S CB 1.868 65.047 63.200 -0.035 0.000 0.967 622 S HN 0.633 nan 8.310 nan 0.000 0.556 630 I N 1.800 122.386 120.570 0.028 0.000 2.439 630 I HA 0.246 4.421 4.170 0.009 0.000 0.283 630 I C 0.860 177.016 176.117 0.065 0.000 1.023 630 I CA -0.289 61.066 61.300 0.091 0.000 1.100 630 I CB 2.166 40.250 38.000 0.140 0.000 1.238 630 I HN -0.217 nan 8.210 nan 0.000 0.445 631 T N 5.572 120.164 114.554 0.064 0.000 2.809 631 T HA 0.086 4.441 4.350 0.009 0.000 0.260 631 T C 0.795 175.526 174.700 0.052 0.000 1.039 631 T CA 0.969 63.093 62.100 0.040 0.000 1.141 631 T CB 0.099 68.986 68.868 0.031 0.000 0.869 631 T HN 0.494 nan 8.240 nan 0.000 0.437 632 I N -1.017 119.611 120.570 0.097 0.000 2.910 632 I HA 0.666 4.841 4.170 0.009 0.000 0.310 632 I C -1.115 175.018 176.117 0.028 0.000 1.043 632 I CA -1.765 59.569 61.300 0.057 0.000 1.053 632 I CB 1.651 39.687 38.000 0.061 0.000 1.242 632 I HN 0.043 nan 8.210 nan 0.000 0.452 633 I N 3.955 124.417 120.570 -0.180 0.000 2.610 633 I HA 0.295 4.470 4.170 0.009 0.000 0.289 633 I C -0.877 174.934 176.117 -0.510 0.000 1.163 633 I CA -0.494 60.486 61.300 -0.534 0.000 1.044 633 I CB 2.463 40.246 38.000 -0.360 0.000 1.251 633 I HN 0.315 nan 8.210 nan 0.000 0.424 634 I N 7.682 127.775 120.570 -0.796 0.000 2.276 634 I HA 0.236 4.411 4.170 0.009 0.000 0.290 634 I C -1.697 174.231 176.117 -0.314 0.000 1.109 634 I CA -2.241 58.752 61.300 -0.513 0.000 1.229 634 I CB 0.312 37.951 38.000 -0.602 0.000 1.452 634 I HN 0.275 nan 8.210 nan 0.000 0.497 635 P HA -0.208 nan 4.420 nan 0.000 0.216 635 P C 1.519 178.853 177.300 0.057 0.000 1.153 635 P CA 1.734 65.018 63.100 0.307 0.000 0.858 635 P CB -0.131 31.688 31.700 0.199 0.000 0.789 636 Y N -2.090 118.209 120.300 -0.002 0.000 2.680 636 Y HA 0.070 4.623 4.550 0.006 0.000 0.303 636 Y C 1.741 177.442 175.900 -0.330 0.000 1.166 636 Y CA 0.050 58.111 58.100 -0.065 0.000 1.344 636 Y CB -1.705 36.849 38.460 0.156 0.000 1.002 636 Y HN -0.056 nan 8.280 nan 0.000 0.537 637 I N 0.994 121.204 120.570 -0.601 0.000 2.353 637 I HA -0.146 4.029 4.170 0.009 0.000 0.248 637 I C 2.742 178.451 176.117 -0.679 0.000 1.119 637 I CA 1.242 62.201 61.300 -0.568 0.000 1.417 637 I CB -0.723 37.073 38.000 -0.341 0.000 1.078 637 I HN 0.485 nan 8.210 nan 0.000 0.421 638 G N 2.243 110.278 108.800 -1.275 0.000 2.491 638 G HA2 -0.225 3.740 3.960 0.009 0.000 0.218 638 G HA3 -0.225 3.740 3.960 0.009 0.000 0.218 638 G C -0.533 174.070 174.900 -0.495 0.000 1.180 638 G CA 1.090 45.457 45.100 -1.222 0.000 0.774 638 G HN 0.315 nan 8.290 nan 0.000 0.562 639 P HA 0.174 nan 4.420 nan 0.000 0.235 639 P C 1.723 179.128 177.300 0.175 0.000 1.177 639 P CA 1.313 64.457 63.100 0.073 0.000 0.785 639 P CB 0.262 32.083 31.700 0.202 0.000 0.885 640 A N 0.366 123.053 122.820 -0.223 0.000 1.929 640 A HA -0.004 4.321 4.320 0.009 0.000 0.216 640 A C 2.107 179.616 177.584 -0.125 0.000 1.176 640 A CA 1.210 52.952 52.037 -0.491 0.000 0.628 640 A CB -1.045 17.273 19.000 -1.137 0.000 0.816 640 A HN 0.196 nan 8.150 nan 0.000 0.444 641 L N -2.343 118.732 121.223 -0.247 0.000 2.966 641 L HA 0.220 4.565 4.340 0.009 0.000 0.262 641 L C 0.565 177.103 176.870 -0.554 0.000 1.165 641 L CA 0.287 54.950 54.840 -0.295 0.000 0.978 641 L CB 0.254 42.161 42.059 -0.254 0.000 1.337 641 L HN 0.462 nan 8.230 nan 0.000 0.563 642 N N 1.110 119.430 118.700 -0.633 0.000 2.776 642 N HA -0.173 4.572 4.740 0.009 0.000 0.249 642 N C -0.079 175.212 175.510 -0.365 0.000 1.111 642 N CA 0.209 52.854 53.050 -0.675 0.000 0.711 642 N CB -0.836 36.896 38.487 -1.258 0.000 1.065 642 N HN 0.073 nan 8.380 nan 0.000 0.556 643 I N 0.766 121.162 120.570 -0.291 0.000 2.948 643 I HA 0.269 4.444 4.170 0.009 0.000 0.290 643 I C 1.822 177.906 176.117 -0.055 0.000 1.226 643 I CA 1.461 62.669 61.300 -0.153 0.000 1.413 643 I CB -0.564 37.381 38.000 -0.093 0.000 1.352 643 I HN 0.523 nan 8.210 nan 0.000 0.597 644 G N 5.538 114.335 108.800 -0.004 0.000 3.347 644 G HA2 -0.276 3.689 3.960 0.009 0.000 0.597 644 G HA3 -0.276 3.689 3.960 0.009 0.000 0.597 644 G C 0.178 175.086 174.900 0.014 0.000 0.831 644 G CA -0.427 44.698 45.100 0.042 0.000 0.778 644 G HN 0.835 nan 8.290 nan 0.000 0.459 645 N N 1.281 119.987 118.700 0.010 0.000 3.054 645 N HA -0.000 4.745 4.740 0.009 0.000 0.305 645 N C 1.151 176.663 175.510 0.004 0.000 1.084 645 N CA 1.781 54.835 53.050 0.006 0.000 0.842 645 N CB -0.689 37.811 38.487 0.021 0.000 0.953 645 N HN 1.041 nan 8.380 nan 0.000 0.625 646 M N -1.296 118.290 119.600 -0.023 0.000 4.007 646 M HA -0.308 4.178 4.480 0.009 0.000 0.157 646 M C -0.624 175.686 176.300 0.015 0.000 1.527 646 M CA 0.971 56.260 55.300 -0.018 0.000 1.085 646 M CB -1.302 31.306 32.600 0.014 0.000 1.344 646 M HN 0.353 nan 8.290 nan 0.000 0.235 650 D N 2.717 123.220 120.400 0.172 0.000 2.477 650 D HA 0.123 4.768 4.640 0.009 0.000 0.239 650 D C -0.667 175.750 176.300 0.196 0.000 1.102 650 D CA -0.100 53.989 54.000 0.148 0.000 0.901 650 D CB 0.663 41.528 40.800 0.107 0.000 1.026 650 D HN 0.343 nan 8.370 nan 0.000 0.515 651 D N 2.259 122.754 120.400 0.159 0.000 3.028 651 D HA -0.267 4.379 4.640 0.009 0.000 0.201 651 D C 0.511 176.924 176.300 0.189 0.000 1.273 651 D CA 0.667 54.742 54.000 0.124 0.000 0.678 651 D CB -0.644 40.198 40.800 0.070 0.000 0.910 651 D HN 0.552 nan 8.370 nan 0.000 0.390 652 F N -2.031 117.925 119.950 0.011 0.000 2.815 652 F HA 0.112 4.643 4.527 0.007 0.000 0.328 652 F C 1.284 177.093 175.800 0.015 0.000 0.982 652 F CA -0.271 57.736 58.000 0.012 0.000 1.154 652 F CB -0.024 38.976 39.000 -0.001 0.000 0.980 652 F HN -0.054 nan 8.300 nan 0.000 0.603 653 V N 1.677 121.330 119.914 -0.435 0.000 2.720 653 V HA -0.115 4.010 4.120 0.009 0.000 0.256 653 V C 2.571 178.525 176.094 -0.235 0.000 1.082 653 V CA 2.049 64.057 62.300 -0.485 0.000 1.101 653 V CB -1.459 30.246 31.823 -0.197 0.000 0.693 653 V HN 0.622 nan 8.190 nan 0.000 0.479 654 G N -0.584 108.154 108.800 -0.103 0.000 2.464 654 G HA2 -0.007 3.958 3.960 0.009 0.000 0.217 654 G HA3 -0.007 3.958 3.960 0.009 0.000 0.217 654 G C 1.706 176.613 174.900 0.012 0.000 1.138 654 G CA 0.815 45.894 45.100 -0.035 0.000 0.793 654 G HN 0.570 nan 8.290 nan 0.000 0.539 655 A N 0.921 123.737 122.820 -0.006 0.000 1.855 655 A HA 0.121 4.447 4.320 0.009 0.000 0.215 655 A C 2.373 179.992 177.584 0.060 0.000 1.191 655 A CA 1.059 53.143 52.037 0.078 0.000 0.613 655 A CB -0.496 18.558 19.000 0.090 0.000 0.829 655 A HN 0.311 nan 8.150 nan 0.000 0.442 656 L N -0.168 121.011 121.223 -0.073 0.000 2.079 656 L HA -0.198 4.148 4.340 0.009 0.000 0.210 656 L C 2.326 179.205 176.870 0.014 0.000 1.081 656 L CA 0.869 55.688 54.840 -0.035 0.000 0.752 656 L CB -0.469 41.531 42.059 -0.098 0.000 0.896 656 L HN 0.351 nan 8.230 nan 0.000 0.433 657 I N -1.331 119.248 120.570 0.015 0.000 2.439 657 I HA -0.249 3.926 4.170 0.009 0.000 0.251 657 I C 2.356 178.541 176.117 0.115 0.000 1.139 657 I CA 1.484 62.814 61.300 0.049 0.000 1.438 657 I CB -0.928 37.094 38.000 0.035 0.000 1.085 657 I HN 0.190 nan 8.210 nan 0.000 0.427 658 F N 1.548 121.487 119.950 -0.019 0.000 2.123 658 F HA -0.075 4.456 4.527 0.008 0.000 0.289 658 F C 2.619 178.423 175.800 0.007 0.000 1.099 658 F CA 1.551 59.548 58.000 -0.005 0.000 1.234 658 F CB -0.175 38.822 39.000 -0.004 0.000 1.034 658 F HN -0.098 nan 8.300 nan 0.000 0.479 659 S N -0.497 115.205 115.700 0.002 0.000 2.387 659 S HA 0.461 4.936 4.470 0.009 0.000 0.221 659 S C 0.821 175.400 174.600 -0.034 0.000 1.041 659 S CA 0.562 58.706 58.200 -0.092 0.000 0.959 659 S CB -0.296 62.929 63.200 0.042 0.000 0.843 659 S HN 0.802 nan 8.310 nan 0.000 0.488 660 G N 0.266 109.079 108.800 0.022 0.000 2.373 660 G HA2 0.231 4.196 3.960 0.009 0.000 0.634 660 G HA3 0.231 4.196 3.960 0.009 0.000 0.634 660 G C 0.440 175.376 174.900 0.059 0.000 1.267 660 G CA -0.229 44.898 45.100 0.044 0.000 1.008 660 G HN 0.560 nan 8.290 nan 0.000 0.497 661 A N -0.691 122.173 122.820 0.074 0.000 2.131 661 A HA 0.182 4.507 4.320 0.009 0.000 0.220 661 A C 2.639 180.197 177.584 -0.044 0.000 1.158 661 A CA 3.028 55.078 52.037 0.021 0.000 0.665 661 A CB -0.598 18.418 19.000 0.027 0.000 0.795 661 A HN 1.709 nan 8.150 nan 0.000 0.460 662 V N -0.079 119.843 119.914 0.014 0.000 2.380 662 V HA -0.348 3.778 4.120 0.009 0.000 0.251 662 V C 2.279 178.315 176.094 -0.097 0.000 1.063 662 V CA 2.074 64.329 62.300 -0.074 0.000 1.055 662 V CB -0.989 30.869 31.823 0.059 0.000 0.657 662 V HN 0.542 nan 8.190 nan 0.000 0.455 663 I N 0.062 120.621 120.570 -0.019 0.000 2.181 663 I HA -0.291 3.884 4.170 0.009 0.000 0.247 663 I C 2.251 178.354 176.117 -0.023 0.000 1.081 663 I CA 1.742 63.049 61.300 0.012 0.000 1.340 663 I CB -0.827 37.222 38.000 0.083 0.000 1.036 663 I HN 0.248 nan 8.210 nan 0.000 0.417 664 L N -0.989 120.207 121.223 -0.045 0.000 2.093 664 L HA -0.112 4.233 4.340 0.009 0.000 0.208 664 L C 0.702 177.465 176.870 -0.179 0.000 1.085 664 L CA 0.063 54.858 54.840 -0.075 0.000 0.755 664 L CB -0.640 41.369 42.059 -0.083 0.000 0.904 664 L HN 0.097 nan 8.230 nan 0.000 0.435 665 L N 1.275 122.335 121.223 -0.271 0.000 2.584 665 L HA -0.107 4.239 4.340 0.009 0.000 0.272 665 L C 1.464 178.103 176.870 -0.385 0.000 1.195 665 L CA 0.735 55.331 54.840 -0.407 0.000 0.920 665 L CB 0.038 41.786 42.059 -0.518 0.000 1.173 665 L HN 0.097 nan 8.230 nan 0.000 0.489 666 E N 3.555 123.432 120.200 -0.538 0.000 2.274 666 E HA -0.063 4.293 4.350 0.009 0.000 0.194 666 E C -0.377 176.076 176.600 -0.244 0.000 0.996 666 E CA 0.788 56.876 56.400 -0.520 0.000 0.840 666 E CB 0.182 29.221 29.700 -1.101 0.000 0.772 666 E HN 0.399 nan 8.360 nan 0.000 0.491 667 F N -1.800 117.976 119.950 -0.291 0.000 2.635 667 F HA 0.442 4.975 4.527 0.009 0.000 0.314 667 F C -1.286 174.413 175.800 -0.168 0.000 1.119 667 F CA -1.750 56.131 58.000 -0.198 0.000 1.000 667 F CB 0.402 39.293 39.000 -0.181 0.000 1.278 667 F HN -0.341 nan 8.300 nan 0.000 0.446 668 I N 5.686 126.310 120.570 0.091 0.000 2.452 668 I HA 0.290 4.465 4.170 0.009 0.000 0.287 668 I C -1.786 174.447 176.117 0.193 0.000 1.079 668 I CA -1.698 59.632 61.300 0.050 0.000 1.387 668 I CB 0.012 38.048 38.000 0.060 0.000 1.404 668 I HN 0.442 nan 8.210 nan 0.000 0.522 669 P HA 0.114 nan 4.420 nan 0.000 0.274 669 P C -0.623 176.703 177.300 0.043 0.000 1.231 669 P CA -0.445 62.759 63.100 0.173 0.000 0.790 669 P CB 0.946 32.712 31.700 0.110 0.000 0.951 670 E N 2.281 122.473 120.200 -0.014 0.000 2.194 670 E HA 0.310 4.666 4.350 0.009 0.000 0.284 670 E C -1.059 175.475 176.600 -0.111 0.000 1.035 670 E CA -0.427 55.940 56.400 -0.055 0.000 0.836 670 E CB -0.107 29.564 29.700 -0.049 0.000 1.070 670 E HN 0.428 nan 8.360 nan 0.000 0.401 671 I N 4.094 124.594 120.570 -0.116 0.000 2.428 671 I HA 0.488 4.663 4.170 0.009 0.000 0.279 671 I C -0.873 175.230 176.117 -0.023 0.000 1.040 671 I CA -0.618 60.605 61.300 -0.128 0.000 1.171 671 I CB 0.632 38.493 38.000 -0.232 0.000 1.312 671 I HN 0.681 nan 8.210 nan 0.000 0.470 672 A N 8.620 131.469 122.820 0.048 0.000 2.415 672 A HA 0.575 4.901 4.320 0.009 0.000 0.309 672 A C -0.385 177.275 177.584 0.126 0.000 1.356 672 A CA -0.170 51.922 52.037 0.091 0.000 0.998 672 A CB -0.327 18.727 19.000 0.091 0.000 1.145 672 A HN 0.722 nan 8.150 nan 0.000 0.545 673 I N 5.847 126.463 120.570 0.078 0.000 2.437 673 I HA 0.276 4.452 4.170 0.009 0.000 0.279 673 I C -1.962 174.146 176.117 -0.015 0.000 1.028 673 I CA -1.805 59.510 61.300 0.025 0.000 1.142 673 I CB 1.859 39.882 38.000 0.038 0.000 1.266 673 I HN 0.526 nan 8.210 nan 0.000 0.461 674 P HA 0.132 nan 4.420 nan 0.000 0.277 674 P C -0.184 177.079 177.300 -0.062 0.000 1.276 674 P CA -0.282 62.791 63.100 -0.046 0.000 0.788 674 P CB 0.957 32.626 31.700 -0.052 0.000 1.114 675 V N 1.318 121.204 119.914 -0.047 0.000 2.485 675 V HA -0.036 4.089 4.120 0.009 0.000 0.287 675 V C 1.010 177.075 176.094 -0.049 0.000 1.022 675 V CA 0.069 62.343 62.300 -0.043 0.000 1.067 675 V CB -0.730 31.078 31.823 -0.026 0.000 0.967 675 V HN 0.275 nan 8.190 nan 0.000 0.479 676 L N 4.767 125.952 121.223 -0.064 0.000 2.490 676 L HA 0.246 4.591 4.340 0.009 0.000 0.274 676 L C 1.359 178.233 176.870 0.006 0.000 1.201 676 L CA 0.235 55.022 54.840 -0.090 0.000 0.869 676 L CB -0.076 41.863 42.059 -0.200 0.000 1.123 676 L HN 0.795 nan 8.230 nan 0.000 0.484 677 G N 1.873 110.669 108.800 -0.008 0.000 2.484 677 G HA2 0.289 4.254 3.960 0.009 0.000 0.235 677 G HA3 0.289 4.254 3.960 0.009 0.000 0.235 677 G C 0.276 175.285 174.900 0.181 0.000 1.282 677 G CA -0.293 44.849 45.100 0.070 0.000 0.857 677 G HN 0.704 nan 8.290 nan 0.000 0.571 678 T N -0.906 113.757 114.554 0.183 0.000 2.912 678 T HA 0.652 5.008 4.350 0.009 0.000 0.280 678 T C -0.347 174.583 174.700 0.383 0.000 0.989 678 T CA -0.808 61.408 62.100 0.194 0.000 0.995 678 T CB 1.273 70.171 68.868 0.050 0.000 1.077 678 T HN 0.162 nan 8.240 nan 0.000 0.531 679 F N 0.695 120.701 119.950 0.094 0.000 2.379 679 F HA 0.691 5.223 4.527 0.008 0.000 0.332 679 F C 0.634 176.435 175.800 0.001 0.000 1.096 679 F CA -2.023 56.009 58.000 0.055 0.000 1.105 679 F CB 0.949 39.977 39.000 0.048 0.000 1.189 679 F HN 0.922 nan 8.300 nan 0.000 0.515 680 A N 3.540 126.455 122.820 0.159 0.000 2.356 680 A HA 0.796 5.121 4.320 0.009 0.000 0.310 680 A C -1.571 176.006 177.584 -0.010 0.000 1.075 680 A CA -0.564 51.513 52.037 0.066 0.000 0.746 680 A CB 1.086 20.118 19.000 0.055 0.000 1.221 680 A HN 0.550 nan 8.150 nan 0.000 0.443 681 L N 2.177 123.374 121.223 -0.042 0.000 2.329 681 L HA 0.512 4.857 4.340 0.009 0.000 0.279 681 L C 0.037 176.919 176.870 0.021 0.000 1.014 681 L CA -0.418 54.332 54.840 -0.150 0.000 0.814 681 L CB 1.805 43.484 42.059 -0.633 0.000 1.257 681 L HN 0.452 nan 8.230 nan 0.000 0.424 682 V N 1.904 121.844 119.914 0.044 0.000 2.583 682 V HA 0.353 4.479 4.120 0.009 0.000 0.287 682 V C 0.445 176.592 176.094 0.088 0.000 1.051 682 V CA -0.215 62.090 62.300 0.008 0.000 1.010 682 V CB 1.428 33.194 31.823 -0.094 0.000 0.988 682 V HN 0.857 nan 8.190 nan 0.000 0.478 683 S N 3.313 118.976 115.700 -0.063 0.000 2.617 683 S HA 0.640 5.115 4.470 0.009 0.000 0.283 683 S C -1.006 173.348 174.600 -0.410 0.000 1.189 683 S CA -0.261 57.923 58.200 -0.026 0.000 1.036 683 S CB 0.733 63.909 63.200 -0.040 0.000 1.014 683 S HN 0.570 nan 8.310 nan 0.000 0.522 684 Y N 1.519 121.845 120.300 0.044 0.000 2.592 684 Y HA 0.330 4.885 4.550 0.009 0.000 0.354 684 Y C -0.060 175.834 175.900 -0.010 0.000 1.063 684 Y CA -1.068 57.047 58.100 0.023 0.000 1.205 684 Y CB -0.036 38.447 38.460 0.039 0.000 1.106 684 Y HN 0.423 nan 8.280 nan 0.000 0.649 685 I N 1.531 122.125 120.570 0.040 0.000 3.076 685 I HA -0.165 4.011 4.170 0.009 0.000 0.321 685 I C 1.367 177.501 176.117 0.028 0.000 1.216 685 I CA 0.886 62.190 61.300 0.007 0.000 1.460 685 I CB -0.748 37.242 38.000 -0.017 0.000 1.313 685 I HN 0.840 nan 8.210 nan 0.000 0.546 686 A N 4.407 127.230 122.820 0.006 0.000 2.826 686 A HA -0.247 4.078 4.320 0.009 0.000 0.274 686 A C 0.534 178.131 177.584 0.022 0.000 1.443 686 A CA 1.275 53.315 52.037 0.006 0.000 0.833 686 A CB -2.118 16.884 19.000 0.003 0.000 1.023 686 A HN 0.858 nan 8.150 nan 0.000 0.600 687 N N -0.698 118.027 118.700 0.041 0.000 2.648 687 N HA 0.236 4.981 4.740 0.009 0.000 0.261 687 N C 0.613 176.138 175.510 0.025 0.000 1.138 687 N CA 0.162 53.235 53.050 0.038 0.000 0.804 687 N CB 1.075 39.600 38.487 0.063 0.000 1.237 687 N HN 0.513 nan 8.380 nan 0.000 0.532 688 K N 1.524 121.929 120.400 0.008 0.000 2.032 688 K HA -0.092 4.233 4.320 0.009 0.000 0.209 688 K C 1.270 177.871 176.600 0.001 0.000 1.048 688 K CA 1.563 57.852 56.287 0.005 0.000 0.927 688 K CB 0.180 32.679 32.500 -0.001 0.000 0.712 688 K HN 0.236 nan 8.250 nan 0.000 0.441 689 V N 1.762 121.667 119.914 -0.014 0.000 2.252 689 V HA -0.296 3.829 4.120 0.009 0.000 0.249 689 V C 2.392 178.449 176.094 -0.061 0.000 1.056 689 V CA 1.933 64.215 62.300 -0.030 0.000 1.022 689 V CB -0.444 31.358 31.823 -0.036 0.000 0.641 689 V HN 0.353 nan 8.190 nan 0.000 0.445 690 L N -0.527 120.633 121.223 -0.106 0.000 2.083 690 L HA -0.174 4.171 4.340 0.009 0.000 0.209 690 L C 2.636 179.418 176.870 -0.147 0.000 1.083 690 L CA 1.906 56.589 54.840 -0.261 0.000 0.752 690 L CB -0.890 40.897 42.059 -0.454 0.000 0.899 690 L HN 0.393 nan 8.230 nan 0.000 0.433 691 T N -0.611 113.960 114.554 0.029 0.000 2.643 691 T HA -0.176 4.179 4.350 0.009 0.000 0.264 691 T C 1.970 176.783 174.700 0.189 0.000 1.045 691 T CA 1.517 63.726 62.100 0.181 0.000 1.155 691 T CB -0.292 68.633 68.868 0.096 0.000 0.863 691 T HN 0.049 nan 8.240 nan 0.000 0.420 692 V N 1.550 121.520 119.914 0.093 0.000 2.407 692 V HA -0.220 3.905 4.120 0.009 0.000 0.248 692 V C 2.623 178.747 176.094 0.050 0.000 1.055 692 V CA 1.925 64.272 62.300 0.078 0.000 1.049 692 V CB -0.720 31.127 31.823 0.040 0.000 0.662 692 V HN 0.499 nan 8.190 nan 0.000 0.455 693 Q N 0.249 120.053 119.800 0.006 0.000 2.124 693 Q HA -0.225 4.120 4.340 0.009 0.000 0.202 693 Q C 2.278 178.264 176.000 -0.022 0.000 0.977 693 Q CA 2.289 58.076 55.803 -0.027 0.000 0.850 693 Q CB -0.190 28.499 28.738 -0.081 0.000 0.901 693 Q HN 0.798 nan 8.270 nan 0.000 0.429 694 T N -2.075 112.478 114.554 -0.002 0.000 3.043 694 T HA 0.015 4.370 4.350 0.009 0.000 0.263 694 T C 1.731 176.406 174.700 -0.041 0.000 1.094 694 T CA 0.659 62.752 62.100 -0.013 0.000 1.127 694 T CB -0.200 68.702 68.868 0.056 0.000 0.905 694 T HN 0.307 nan 8.240 nan 0.000 0.490 695 I N 1.573 122.159 120.570 0.026 0.000 2.202 695 I HA -0.088 4.087 4.170 0.009 0.000 0.242 695 I C 2.419 178.557 176.117 0.034 0.000 1.091 695 I CA 1.382 62.700 61.300 0.030 0.000 1.368 695 I CB -0.332 37.745 38.000 0.127 0.000 1.058 695 I HN 0.166 nan 8.210 nan 0.000 0.410 696 D N 0.981 121.402 120.400 0.036 0.000 2.097 696 D HA -0.168 4.478 4.640 0.009 0.000 0.195 696 D C 1.907 178.225 176.300 0.029 0.000 0.989 696 D CA 1.183 55.203 54.000 0.034 0.000 0.827 696 D CB -0.543 40.271 40.800 0.023 0.000 0.966 696 D HN 0.229 nan 8.370 nan 0.000 0.456 697 N N 0.699 119.401 118.700 0.004 0.000 2.192 697 N HA -0.149 4.596 4.740 0.009 0.000 0.188 697 N C 1.650 177.157 175.510 -0.005 0.000 1.013 697 N CA 1.232 54.275 53.050 -0.012 0.000 0.863 697 N CB -0.285 38.175 38.487 -0.044 0.000 0.990 697 N HN 0.164 nan 8.380 nan 0.000 0.430 698 A N 1.046 123.869 122.820 0.005 0.000 1.873 698 A HA -0.006 4.319 4.320 0.009 0.000 0.215 698 A C 2.403 180.132 177.584 0.241 0.000 1.186 698 A CA 0.762 52.850 52.037 0.085 0.000 0.616 698 A CB -0.681 18.359 19.000 0.067 0.000 0.823 698 A HN 0.197 nan 8.150 nan 0.000 0.442 699 L N -0.631 120.687 121.223 0.158 0.000 2.083 699 L HA -0.159 4.186 4.340 0.009 0.000 0.209 699 L C 2.942 179.914 176.870 0.169 0.000 1.083 699 L CA 1.522 56.458 54.840 0.161 0.000 0.752 699 L CB -0.439 41.678 42.059 0.097 0.000 0.899 699 L HN 0.525 nan 8.230 nan 0.000 0.433 700 S N -0.257 115.519 115.700 0.126 0.000 2.348 700 S HA -0.169 4.306 4.470 0.009 0.000 0.221 700 S C 2.068 176.761 174.600 0.156 0.000 1.033 700 S CA 1.167 59.433 58.200 0.109 0.000 1.010 700 S CB -0.018 63.221 63.200 0.065 0.000 0.891 700 S HN 0.214 nan 8.310 nan 0.000 0.442 701 K N 1.223 121.727 120.400 0.173 0.000 2.280 701 K HA -0.030 4.295 4.320 0.009 0.000 0.202 701 K C 2.279 179.144 176.600 0.442 0.000 1.047 701 K CA 0.475 56.895 56.287 0.221 0.000 0.942 701 K CB -0.347 32.172 32.500 0.031 0.000 0.739 701 K HN 0.353 nan 8.250 nan 0.000 0.457 702 R N 1.423 122.233 120.500 0.517 0.000 2.073 702 R HA -0.070 4.275 4.340 0.009 0.000 0.229 702 R C 1.245 177.775 176.300 0.384 0.000 1.120 702 R CA 1.197 57.609 56.100 0.520 0.000 0.967 702 R CB -0.202 30.398 30.300 0.500 0.000 0.862 702 R HN 0.127 nan 8.270 nan 0.000 0.436 703 N N 1.492 120.352 118.700 0.267 0.000 2.120 703 N HA -0.193 4.552 4.740 0.009 0.000 0.188 703 N C 1.589 177.231 175.510 0.221 0.000 1.024 703 N CA 1.451 54.617 53.050 0.194 0.000 0.852 703 N CB -0.367 38.185 38.487 0.109 0.000 1.003 703 N HN 0.483 nan 8.380 nan 0.000 0.424 704 E N 0.667 120.980 120.200 0.190 0.000 2.204 704 E HA -0.208 4.147 4.350 0.009 0.000 0.195 704 E C 1.642 178.317 176.600 0.125 0.000 0.990 704 E CA 0.991 57.484 56.400 0.155 0.000 0.821 704 E CB 0.125 29.903 29.700 0.131 0.000 0.750 704 E HN 0.068 nan 8.360 nan 0.000 0.477 705 K N 0.025 120.487 120.400 0.104 0.000 2.062 705 K HA -0.133 4.192 4.320 0.009 0.000 0.205 705 K C 1.469 177.984 176.600 -0.141 0.000 1.051 705 K CA 1.497 57.719 56.287 -0.108 0.000 0.941 705 K CB -0.516 31.731 32.500 -0.421 0.000 0.719 705 K HN 0.186 nan 8.250 nan 0.000 0.440 706 W N 1.275 122.457 121.300 -0.197 0.000 2.355 706 W HA -0.101 4.564 4.660 0.008 0.000 0.309 706 W C 1.988 178.341 176.519 -0.277 0.000 1.206 706 W CA 1.954 59.114 57.345 -0.308 0.000 1.284 706 W CB -0.884 28.450 29.460 -0.209 0.000 1.145 706 W HN 0.314 nan 8.180 nan 0.000 0.502 707 D N -0.293 120.248 120.400 0.235 0.000 2.149 707 D HA -0.206 4.439 4.640 0.009 0.000 0.198 707 D C 1.994 178.423 176.300 0.216 0.000 0.990 707 D CA 1.554 55.759 54.000 0.342 0.000 0.839 707 D CB 0.007 41.005 40.800 0.331 0.000 0.948 707 D HN -0.039 nan 8.370 nan 0.000 0.460 708 E N -0.119 120.135 120.200 0.091 0.000 2.051 708 E HA -0.124 4.231 4.350 0.009 0.000 0.192 708 E C 2.435 179.040 176.600 0.009 0.000 0.991 708 E CA 0.620 57.048 56.400 0.047 0.000 0.799 708 E CB -0.390 29.300 29.700 -0.017 0.000 0.748 708 E HN 0.244 nan 8.360 nan 0.000 0.449 709 V N 1.083 120.932 119.914 -0.110 0.000 2.255 709 V HA -0.273 3.852 4.120 0.009 0.000 0.247 709 V C 2.275 178.374 176.094 0.008 0.000 1.051 709 V CA 1.761 63.989 62.300 -0.121 0.000 1.018 709 V CB -0.738 30.878 31.823 -0.344 0.000 0.641 709 V HN 0.189 nan 8.190 nan 0.000 0.445 710 Y N 0.718 120.966 120.300 -0.086 0.000 2.114 710 Y HA -0.263 4.293 4.550 0.010 0.000 0.282 710 Y C 2.556 178.218 175.900 -0.398 0.000 1.165 710 Y CA 1.727 59.707 58.100 -0.201 0.000 1.148 710 Y CB -0.876 37.538 38.460 -0.077 0.000 0.972 710 Y HN 0.231 nan 8.280 nan 0.000 0.504 711 K N -0.939 119.291 120.400 -0.282 0.000 2.097 711 K HA -0.260 4.065 4.320 0.009 0.000 0.206 711 K C 2.160 178.788 176.600 0.046 0.000 1.049 711 K CA 1.497 57.662 56.287 -0.203 0.000 0.933 711 K CB -0.523 32.029 32.500 0.088 0.000 0.717 711 K HN 0.318 nan 8.250 nan 0.000 0.442 712 Y N 1.190 121.475 120.300 -0.025 0.000 2.133 712 Y HA -0.207 4.348 4.550 0.009 0.000 0.287 712 Y C 1.753 177.669 175.900 0.027 0.000 1.134 712 Y CA 1.363 59.477 58.100 0.024 0.000 1.133 712 Y CB -0.238 38.222 38.460 0.000 0.000 0.987 712 Y HN -0.021 nan 8.280 nan 0.000 0.502 713 I N -0.330 120.239 120.570 -0.001 0.000 2.151 713 I HA -0.298 3.878 4.170 0.009 0.000 0.243 713 I C 2.489 178.562 176.117 -0.073 0.000 1.080 713 I CA 1.257 62.492 61.300 -0.109 0.000 1.339 713 I CB -1.421 36.523 38.000 -0.094 0.000 1.039 713 I HN 0.108 nan 8.210 nan 0.000 0.409 714 V N 0.071 119.980 119.914 -0.009 0.000 2.392 714 V HA -0.313 3.812 4.120 0.009 0.000 0.249 714 V C 2.447 178.671 176.094 0.216 0.000 1.059 714 V CA 2.364 64.771 62.300 0.177 0.000 1.051 714 V CB -1.119 30.818 31.823 0.189 0.000 0.658 714 V HN 0.472 nan 8.190 nan 0.000 0.455 715 T N -0.070 114.538 114.554 0.090 0.000 2.788 715 T HA -0.154 4.201 4.350 0.009 0.000 0.268 715 T C 1.859 176.613 174.700 0.090 0.000 1.044 715 T CA 1.460 63.623 62.100 0.104 0.000 1.139 715 T CB -0.331 68.596 68.868 0.099 0.000 0.867 715 T HN 0.471 nan 8.240 nan 0.000 0.454 716 N N -0.087 118.556 118.700 -0.096 0.000 2.106 716 N HA -0.099 4.647 4.740 0.009 0.000 0.188 716 N C 1.650 177.116 175.510 -0.075 0.000 1.029 716 N CA 1.123 54.009 53.050 -0.273 0.000 0.848 716 N CB -0.311 37.893 38.487 -0.471 0.000 1.007 716 N HN 0.501 nan 8.380 nan 0.000 0.423 717 W N 2.583 123.793 121.300 -0.150 0.000 2.338 717 W HA -0.066 4.598 4.660 0.007 0.000 0.304 717 W C 1.929 178.432 176.519 -0.027 0.000 1.212 717 W CA 1.015 58.311 57.345 -0.082 0.000 1.264 717 W CB -0.604 28.802 29.460 -0.090 0.000 1.142 717 W HN -0.038 nan 8.180 nan 0.000 0.512 718 L N 0.420 121.516 121.223 -0.211 0.000 2.056 718 L HA -0.152 4.193 4.340 0.009 0.000 0.207 718 L C 2.673 179.426 176.870 -0.194 0.000 1.078 718 L CA 1.525 56.120 54.840 -0.409 0.000 0.749 718 L CB -1.276 40.687 42.059 -0.160 0.000 0.901 718 L HN 0.131 nan 8.230 nan 0.000 0.433 719 A N -0.331 122.499 122.820 0.016 0.000 1.975 719 A HA -0.099 4.227 4.320 0.009 0.000 0.215 719 A C 2.242 179.968 177.584 0.238 0.000 1.170 719 A CA 1.083 53.247 52.037 0.213 0.000 0.656 719 A CB -0.037 19.241 19.000 0.464 0.000 0.821 719 A HN 0.299 nan 8.150 nan 0.000 0.449 720 K N -1.007 119.437 120.400 0.073 0.000 2.190 720 K HA 0.166 4.491 4.320 0.009 0.000 0.202 720 K C 1.702 178.272 176.600 -0.051 0.000 1.045 720 K CA 0.979 57.331 56.287 0.108 0.000 0.976 720 K CB 0.076 32.601 32.500 0.042 0.000 0.849 720 K HN 0.228 nan 8.250 nan 0.000 0.468 721 V N 1.622 121.448 119.914 -0.146 0.000 2.403 721 V HA -0.132 3.993 4.120 0.009 0.000 0.239 721 V C 1.989 177.909 176.094 -0.289 0.000 1.041 721 V CA 1.203 63.361 62.300 -0.237 0.000 1.051 721 V CB -0.560 31.252 31.823 -0.019 0.000 0.704 721 V HN 0.373 nan 8.190 nan 0.000 0.472 722 N N 0.961 119.363 118.700 -0.496 0.000 2.192 722 N HA -0.214 4.531 4.740 0.009 0.000 0.188 722 N C 1.843 177.190 175.510 -0.272 0.000 1.013 722 N CA 2.242 54.992 53.050 -0.500 0.000 0.863 722 N CB 0.050 37.999 38.487 -0.897 0.000 0.990 722 N HN 0.711 nan 8.380 nan 0.000 0.430 723 T N -1.574 112.873 114.554 -0.177 0.000 2.821 723 T HA -0.087 4.268 4.350 0.009 0.000 0.267 723 T C 1.904 176.598 174.700 -0.011 0.000 1.046 723 T CA 0.876 62.934 62.100 -0.069 0.000 1.139 723 T CB -0.273 68.637 68.868 0.071 0.000 0.871 723 T HN 0.268 nan 8.240 nan 0.000 0.454 724 Q N 0.385 120.189 119.800 0.007 0.000 2.020 724 Q HA -0.019 4.326 4.340 0.009 0.000 0.202 724 Q C 2.460 178.491 176.000 0.051 0.000 0.982 724 Q CA 1.271 57.147 55.803 0.122 0.000 0.838 724 Q CB -0.295 28.378 28.738 -0.109 0.000 0.899 724 Q HN 0.422 nan 8.270 nan 0.000 0.423 725 I N 1.770 122.296 120.570 -0.072 0.000 2.151 725 I HA -0.290 3.885 4.170 0.009 0.000 0.243 725 I C 1.759 177.832 176.117 -0.074 0.000 1.080 725 I CA 1.547 62.795 61.300 -0.086 0.000 1.339 725 I CB -1.310 36.619 38.000 -0.119 0.000 1.039 725 I HN 0.227 nan 8.210 nan 0.000 0.409 726 D N 0.592 120.937 120.400 -0.091 0.000 2.123 726 D HA -0.184 4.461 4.640 0.009 0.000 0.196 726 D C 2.193 178.435 176.300 -0.096 0.000 0.992 726 D CA 0.982 54.927 54.000 -0.091 0.000 0.833 726 D CB -0.311 40.424 40.800 -0.108 0.000 0.954 726 D HN 0.221 nan 8.370 nan 0.000 0.455 727 L N 0.655 121.804 121.223 -0.123 0.000 2.141 727 L HA -0.086 4.259 4.340 0.009 0.000 0.209 727 L C 1.907 178.676 176.870 -0.169 0.000 1.094 727 L CA 1.069 55.785 54.840 -0.206 0.000 0.763 727 L CB -0.257 41.541 42.059 -0.434 0.000 0.908 727 L HN -0.047 nan 8.230 nan 0.000 0.437 728 I N -0.463 120.059 120.570 -0.081 0.000 2.394 728 I HA -0.198 3.978 4.170 0.009 0.000 0.251 728 I C 2.556 178.642 176.117 -0.051 0.000 1.136 728 I CA 1.021 62.294 61.300 -0.045 0.000 1.425 728 I CB -0.956 37.044 38.000 0.000 0.000 1.079 728 I HN 0.356 nan 8.210 nan 0.000 0.425 729 R N 0.730 121.201 120.500 -0.048 0.000 2.073 729 R HA -0.200 4.145 4.340 0.009 0.000 0.234 729 R C 2.271 178.553 176.300 -0.030 0.000 1.134 729 R CA 1.416 57.499 56.100 -0.029 0.000 0.952 729 R CB -0.342 29.940 30.300 -0.029 0.000 0.850 729 R HN 0.274 nan 8.270 nan 0.000 0.433 730 K N 0.887 121.257 120.400 -0.051 0.000 2.097 730 K HA -0.176 4.149 4.320 0.009 0.000 0.206 730 K C 1.862 178.436 176.600 -0.044 0.000 1.049 730 K CA 1.367 57.626 56.287 -0.047 0.000 0.933 730 K CB 0.140 32.599 32.500 -0.068 0.000 0.717 730 K HN -0.141 nan 8.250 nan 0.000 0.442 731 K N 0.344 120.703 120.400 -0.069 0.000 2.025 731 K HA -0.076 4.250 4.320 0.009 0.000 0.207 731 K C 1.901 178.472 176.600 -0.048 0.000 1.049 731 K CA 1.353 57.596 56.287 -0.074 0.000 0.933 731 K CB -0.186 32.245 32.500 -0.115 0.000 0.714 731 K HN 0.045 nan 8.250 nan 0.000 0.438 732 M N 0.682 120.255 119.600 -0.045 0.000 2.213 732 M HA -0.101 4.384 4.480 0.009 0.000 0.263 732 M C 1.675 177.989 176.300 0.024 0.000 1.062 732 M CA 1.541 56.822 55.300 -0.032 0.000 1.105 732 M CB -0.239 32.344 32.600 -0.028 0.000 1.385 732 M HN -0.064 nan 8.290 nan 0.000 0.417 733 K N 0.180 120.596 120.400 0.026 0.000 2.057 733 K HA -0.115 4.210 4.320 0.009 0.000 0.206 733 K C 1.686 178.323 176.600 0.062 0.000 1.050 733 K CA 1.807 58.124 56.287 0.050 0.000 0.935 733 K CB -0.225 32.294 32.500 0.031 0.000 0.715 733 K HN 0.513 nan 8.250 nan 0.000 0.439 734 E N -0.194 120.031 120.200 0.041 0.000 2.047 734 E HA -0.128 4.227 4.350 0.009 0.000 0.191 734 E C 2.031 178.680 176.600 0.082 0.000 0.987 734 E CA 0.999 57.428 56.400 0.049 0.000 0.799 734 E CB -0.271 29.445 29.700 0.027 0.000 0.752 734 E HN 0.423 nan 8.360 nan 0.000 0.449 735 A N 1.518 124.386 122.820 0.080 0.000 1.884 735 A HA -0.246 4.079 4.320 0.009 0.000 0.219 735 A C 2.235 179.953 177.584 0.224 0.000 1.197 735 A CA 1.533 53.653 52.037 0.137 0.000 0.637 735 A CB -0.932 18.096 19.000 0.046 0.000 0.827 735 A HN 0.149 nan 8.150 nan 0.000 0.450 736 L N -0.238 121.117 121.223 0.219 0.000 1.994 736 L HA -0.225 4.120 4.340 0.009 0.000 0.208 736 L C 2.637 179.663 176.870 0.261 0.000 1.071 736 L CA 1.849 56.851 54.840 0.270 0.000 0.745 736 L CB -0.791 41.407 42.059 0.232 0.000 0.892 736 L HN 0.738 nan 8.230 nan 0.000 0.431 737 E N -0.598 119.711 120.200 0.182 0.000 2.515 737 E HA -0.167 4.188 4.350 0.009 0.000 0.201 737 E C 1.293 177.971 176.600 0.130 0.000 1.071 737 E CA 0.687 57.175 56.400 0.147 0.000 0.880 737 E CB -0.171 29.586 29.700 0.095 0.000 0.828 737 E HN 0.504 nan 8.360 nan 0.000 0.540 738 N N 0.452 119.241 118.700 0.148 0.000 2.368 738 N HA -0.044 4.701 4.740 0.009 0.000 0.178 738 N C 1.729 177.348 175.510 0.181 0.000 1.021 738 N CA 0.533 53.659 53.050 0.127 0.000 0.875 738 N CB 0.058 38.614 38.487 0.115 0.000 1.020 738 N HN 0.149 nan 8.380 nan 0.000 0.433 739 Q N 1.076 121.002 119.800 0.210 0.000 2.124 739 Q HA 0.051 4.396 4.340 0.009 0.000 0.202 739 Q C 1.920 178.117 176.000 0.329 0.000 0.977 739 Q CA 1.030 56.986 55.803 0.255 0.000 0.850 739 Q CB -0.465 28.390 28.738 0.195 0.000 0.901 739 Q HN 0.325 nan 8.270 nan 0.000 0.429 740 A N 1.170 124.155 122.820 0.275 0.000 1.898 740 A HA -0.143 4.182 4.320 0.009 0.000 0.216 740 A C 1.963 179.541 177.584 -0.011 0.000 1.181 740 A CA 1.116 53.105 52.037 -0.078 0.000 0.620 740 A CB -0.191 18.791 19.000 -0.031 0.000 0.819 740 A HN 0.176 nan 8.150 nan 0.000 0.442 741 E N 0.025 120.289 120.200 0.107 0.000 2.204 741 E HA -0.081 4.274 4.350 0.009 0.000 0.194 741 E C 2.196 178.989 176.600 0.322 0.000 0.989 741 E CA 1.075 57.575 56.400 0.166 0.000 0.824 741 E CB -0.371 29.406 29.700 0.128 0.000 0.756 741 E HN 0.596 nan 8.360 nan 0.000 0.477 742 A N 1.138 124.158 122.820 0.332 0.000 1.855 742 A HA -0.117 4.208 4.320 0.009 0.000 0.213 742 A C 2.484 180.117 177.584 0.081 0.000 1.195 742 A CA 2.086 54.300 52.037 0.296 0.000 0.610 742 A CB -0.959 18.204 19.000 0.272 0.000 0.837 742 A HN 0.364 nan 8.150 nan 0.000 0.444 743 T N -1.561 113.040 114.554 0.079 0.000 2.833 743 T HA -0.131 4.224 4.350 0.009 0.000 0.269 743 T C 1.762 176.431 174.700 -0.051 0.000 1.054 743 T CA 1.659 63.768 62.100 0.015 0.000 1.135 743 T CB -0.328 68.557 68.868 0.029 0.000 0.869 743 T HN 0.486 nan 8.240 nan 0.000 0.466 744 K N 1.296 121.670 120.400 -0.043 0.000 2.001 744 K HA 0.145 4.470 4.320 0.009 0.000 0.208 744 K C 2.907 179.514 176.600 0.012 0.000 1.048 744 K CA 1.171 57.434 56.287 -0.039 0.000 0.932 744 K CB -0.596 31.895 32.500 -0.016 0.000 0.715 744 K HN 0.438 nan 8.250 nan 0.000 0.437 745 A N 1.747 124.598 122.820 0.052 0.000 1.917 745 A HA -0.212 4.113 4.320 0.009 0.000 0.219 745 A C 2.042 179.630 177.584 0.007 0.000 1.182 745 A CA 1.552 53.609 52.037 0.034 0.000 0.633 745 A CB -0.536 18.409 19.000 -0.092 0.000 0.819 745 A HN 0.101 nan 8.150 nan 0.000 0.448 746 I N -0.197 120.346 120.570 -0.045 0.000 2.058 746 I HA -0.213 3.962 4.170 0.009 0.000 0.235 746 I C 2.319 178.475 176.117 0.065 0.000 1.053 746 I CA 0.907 62.194 61.300 -0.022 0.000 1.313 746 I CB -1.382 36.581 38.000 -0.061 0.000 1.039 746 I HN 0.217 nan 8.210 nan 0.000 0.396 747 I N 1.125 121.689 120.570 -0.009 0.000 2.068 747 I HA -0.362 3.813 4.170 0.009 0.000 0.238 747 I C 2.450 178.631 176.117 0.105 0.000 1.046 747 I CA 1.651 62.930 61.300 -0.034 0.000 1.306 747 I CB -1.393 36.487 38.000 -0.199 0.000 1.023 747 I HN 0.416 nan 8.210 nan 0.000 0.399 748 N N -0.112 118.643 118.700 0.092 0.000 2.091 748 N HA -0.326 4.420 4.740 0.009 0.000 0.193 748 N C 2.209 177.835 175.510 0.192 0.000 1.021 748 N CA 1.994 55.128 53.050 0.139 0.000 0.862 748 N CB -0.380 38.167 38.487 0.099 0.000 1.018 748 N HN 0.467 nan 8.380 nan 0.000 0.429 749 Y N 1.469 121.810 120.300 0.069 0.000 2.097 749 Y HA -0.166 4.388 4.550 0.008 0.000 0.282 749 Y C 1.490 177.447 175.900 0.097 0.000 1.152 749 Y CA 1.673 59.810 58.100 0.062 0.000 1.136 749 Y CB -0.672 37.796 38.460 0.012 0.000 0.975 749 Y HN 0.126 nan 8.280 nan 0.000 0.498 750 Q N -0.127 119.775 119.800 0.169 0.000 3.223 750 Q HA 0.038 4.383 4.340 0.009 0.000 0.299 750 Q C -0.723 175.329 176.000 0.086 0.000 1.385 750 Q CA 0.467 56.355 55.803 0.142 0.000 0.942 750 Q CB -0.933 27.939 28.738 0.224 0.000 1.748 750 Q HN 0.687 nan 8.270 nan 0.000 0.523 751 Y N -0.815 119.306 120.300 -0.298 0.000 2.540 751 Y HA 0.205 4.762 4.550 0.011 0.000 0.306 751 Y C -0.593 175.078 175.900 -0.382 0.000 0.952 751 Y CA -0.440 57.229 58.100 -0.718 0.000 0.928 751 Y CB 0.240 38.429 38.460 -0.452 0.000 1.411 751 Y HN 0.209 nan 8.280 nan 0.000 0.578 752 N N 3.584 122.188 118.700 -0.160 0.000 2.475 752 N HA 0.108 4.853 4.740 0.009 0.000 0.267 752 N C -0.665 174.762 175.510 -0.139 0.000 1.169 752 N CA 0.937 53.898 53.050 -0.148 0.000 0.947 752 N CB 0.716 39.154 38.487 -0.081 0.000 1.061 752 N HN 0.393 nan 8.380 nan 0.000 0.466 753 Q N 0.685 120.413 119.800 -0.121 0.000 2.457 753 Q HA -0.255 4.091 4.340 0.009 0.000 0.333 753 Q C -1.189 174.830 176.000 0.032 0.000 1.448 753 Q CA 0.606 56.377 55.803 -0.053 0.000 0.891 753 Q CB -1.485 27.230 28.738 -0.039 0.000 1.142 753 Q HN 0.552 nan 8.270 nan 0.000 0.375 754 Y N 0.963 121.140 120.300 -0.205 0.000 2.888 754 Y HA 0.133 4.689 4.550 0.010 0.000 0.341 754 Y C 0.380 176.258 175.900 -0.038 0.000 1.241 754 Y CA 0.093 58.111 58.100 -0.136 0.000 1.440 754 Y CB -0.024 38.211 38.460 -0.374 0.000 1.517 754 Y HN 0.466 nan 8.280 nan 0.000 0.518 755 T N -0.151 114.430 114.554 0.045 0.000 3.935 755 T HA -0.333 4.022 4.350 0.009 0.000 0.346 755 T C 0.395 175.063 174.700 -0.052 0.000 0.758 755 T CA 0.927 62.994 62.100 -0.056 0.000 1.874 755 T CB -1.983 66.800 68.868 -0.142 0.000 1.875 755 T HN 0.633 nan 8.240 nan 0.000 0.802 756 E N -0.565 119.610 120.200 -0.043 0.000 2.440 756 E HA -0.214 4.142 4.350 0.009 0.000 0.246 756 E C 0.097 176.658 176.600 -0.066 0.000 1.165 756 E CA 1.225 57.589 56.400 -0.060 0.000 0.726 756 E CB -1.279 28.389 29.700 -0.053 0.000 1.271 756 E HN 0.902 nan 8.360 nan 0.000 0.397 757 E N 0.664 120.826 120.200 -0.064 0.000 2.443 757 E HA -0.068 4.287 4.350 0.009 0.000 0.310 757 E C 0.886 177.425 176.600 -0.102 0.000 1.202 757 E CA 0.384 56.749 56.400 -0.058 0.000 1.301 757 E CB -0.014 29.698 29.700 0.020 0.000 1.104 757 E HN 0.261 nan 8.360 nan 0.000 0.487 758 E N 2.554 122.710 120.200 -0.074 0.000 1.998 758 E HA -0.219 4.136 4.350 0.009 0.000 0.196 758 E C 0.954 177.529 176.600 -0.041 0.000 1.003 758 E CA 1.178 57.543 56.400 -0.059 0.000 0.829 758 E CB -0.404 29.272 29.700 -0.040 0.000 0.777 758 E HN 0.417 nan 8.360 nan 0.000 0.460 759 K N 1.357 121.740 120.400 -0.028 0.000 2.678 759 K HA -0.100 4.225 4.320 0.009 0.000 0.194 759 K C 0.474 177.065 176.600 -0.015 0.000 1.031 759 K CA 0.251 56.529 56.287 -0.015 0.000 0.961 759 K CB -0.496 31.997 32.500 -0.011 0.000 0.793 759 K HN 0.027 nan 8.250 nan 0.000 0.492 760 N N 0.980 119.660 118.700 -0.033 0.000 2.284 760 N HA 0.099 4.844 4.740 0.009 0.000 0.300 760 N C -0.675 174.796 175.510 -0.065 0.000 1.047 760 N CA -0.549 52.473 53.050 -0.047 0.000 0.821 760 N CB 0.869 39.320 38.487 -0.060 0.000 1.337 760 N HN 0.059 nan 8.380 nan 0.000 0.482 765 N N 2.297 121.169 118.700 0.286 0.000 2.493 765 N HA 0.348 5.093 4.740 0.009 0.000 0.275 765 N C 1.424 176.970 175.510 0.061 0.000 1.186 765 N CA 0.090 53.202 53.050 0.103 0.000 0.978 765 N CB 0.657 39.186 38.487 0.070 0.000 1.184 765 N HN 0.596 nan 8.380 nan 0.000 0.487 766 I N -0.789 119.780 120.570 -0.003 0.000 2.253 766 I HA -0.426 3.749 4.170 0.009 0.000 0.234 766 I C 0.782 176.901 176.117 0.003 0.000 0.978 766 I CA 1.991 63.286 61.300 -0.008 0.000 1.271 766 I CB -1.328 36.664 38.000 -0.014 0.000 0.978 766 I HN 0.492 nan 8.210 nan 0.000 0.394 767 D N 1.125 121.527 120.400 0.003 0.000 2.192 767 D HA -0.264 4.381 4.640 0.009 0.000 0.189 767 D C 2.046 178.342 176.300 -0.006 0.000 1.007 767 D CA 2.143 56.141 54.000 -0.004 0.000 0.859 767 D CB -0.725 40.069 40.800 -0.010 0.000 0.936 767 D HN 0.601 nan 8.370 nan 0.000 0.447 768 D N -0.195 120.210 120.400 0.009 0.000 2.117 768 D HA -0.121 4.524 4.640 0.009 0.000 0.197 768 D C 2.264 178.588 176.300 0.041 0.000 0.987 768 D CA 0.357 54.361 54.000 0.008 0.000 0.829 768 D CB -0.044 40.779 40.800 0.038 0.000 0.961 768 D HN 0.098 nan 8.370 nan 0.000 0.460 769 L N 0.869 122.120 121.223 0.047 0.000 1.989 769 L HA -0.165 4.180 4.340 0.009 0.000 0.211 769 L C 2.496 179.347 176.870 -0.032 0.000 1.071 769 L CA 2.149 56.989 54.840 0.000 0.000 0.749 769 L CB -1.306 40.725 42.059 -0.046 0.000 0.890 769 L HN -0.087 nan 8.230 nan 0.000 0.431 770 S N -0.964 114.718 115.700 -0.030 0.000 2.368 770 S HA -0.270 4.206 4.470 0.009 0.000 0.226 770 S C 2.111 176.700 174.600 -0.018 0.000 1.044 770 S CA 1.943 60.124 58.200 -0.032 0.000 1.062 770 S CB -0.604 62.586 63.200 -0.016 0.000 0.931 770 S HN 0.718 nan 8.310 nan 0.000 0.440 771 S N 0.950 116.645 115.700 -0.009 0.000 2.374 771 S HA -0.156 4.320 4.470 0.009 0.000 0.227 771 S C 1.856 176.462 174.600 0.010 0.000 1.037 771 S CA 1.782 59.981 58.200 -0.002 0.000 1.024 771 S CB -0.453 62.739 63.200 -0.014 0.000 0.861 771 S HN 0.538 nan 8.310 nan 0.000 0.456 772 K N 1.421 121.827 120.400 0.011 0.000 2.002 772 K HA 0.042 4.367 4.320 0.009 0.000 0.209 772 K C 1.925 178.547 176.600 0.036 0.000 1.048 772 K CA 1.173 57.477 56.287 0.027 0.000 0.930 772 K CB -0.506 32.015 32.500 0.034 0.000 0.714 772 K HN 0.283 nan 8.250 nan 0.000 0.438 773 L N 0.499 121.719 121.223 -0.006 0.000 2.046 773 L HA -0.195 4.150 4.340 0.009 0.000 0.208 773 L C 2.323 179.259 176.870 0.111 0.000 1.077 773 L CA 1.694 56.535 54.840 0.002 0.000 0.747 773 L CB -0.733 41.179 42.059 -0.245 0.000 0.896 773 L HN 0.360 nan 8.230 nan 0.000 0.432 774 N N 0.379 119.114 118.700 0.060 0.000 2.104 774 N HA -0.284 4.461 4.740 0.009 0.000 0.190 774 N C 1.839 177.399 175.510 0.084 0.000 1.024 774 N CA 1.594 54.690 53.050 0.076 0.000 0.853 774 N CB -0.031 38.482 38.487 0.042 0.000 1.008 774 N HN 0.302 nan 8.380 nan 0.000 0.424 775 E N -0.801 119.439 120.200 0.067 0.000 2.153 775 E HA -0.099 4.257 4.350 0.009 0.000 0.194 775 E C 1.302 177.947 176.600 0.076 0.000 0.988 775 E CA 1.073 57.508 56.400 0.059 0.000 0.811 775 E CB -0.012 29.713 29.700 0.043 0.000 0.746 775 E HN 0.361 nan 8.360 nan 0.000 0.466 776 S N 0.264 116.030 115.700 0.111 0.000 2.436 776 S HA -0.023 4.452 4.470 0.009 0.000 0.228 776 S C 1.766 176.443 174.600 0.128 0.000 1.014 776 S CA 0.203 58.474 58.200 0.119 0.000 0.950 776 S CB 0.052 63.362 63.200 0.183 0.000 0.784 776 S HN 0.281 nan 8.310 nan 0.000 0.504 777 I N 3.017 123.694 120.570 0.177 0.000 2.163 777 I HA -0.119 4.056 4.170 0.009 0.000 0.240 777 I C 1.898 178.083 176.117 0.114 0.000 1.081 777 I CA 1.147 62.548 61.300 0.169 0.000 1.353 777 I CB -1.538 36.574 38.000 0.186 0.000 1.054 777 I HN 0.265 nan 8.210 nan 0.000 0.407 778 N N 1.205 119.961 118.700 0.092 0.000 2.104 778 N HA -0.236 4.509 4.740 0.009 0.000 0.190 778 N C 1.835 177.384 175.510 0.065 0.000 1.024 778 N CA 1.194 54.286 53.050 0.070 0.000 0.853 778 N CB -0.402 38.118 38.487 0.054 0.000 1.008 778 N HN 0.421 nan 8.380 nan 0.000 0.424 779 K N 0.739 121.176 120.400 0.063 0.000 2.097 779 K HA -0.002 4.323 4.320 0.009 0.000 0.206 779 K C 1.922 178.560 176.600 0.064 0.000 1.049 779 K CA 1.093 57.411 56.287 0.053 0.000 0.933 779 K CB -0.005 32.518 32.500 0.039 0.000 0.717 779 K HN 0.128 nan 8.250 nan 0.000 0.442 780 A N 0.905 123.775 122.820 0.083 0.000 1.873 780 A HA -0.136 4.190 4.320 0.009 0.000 0.215 780 A C 2.046 179.698 177.584 0.113 0.000 1.186 780 A CA 1.242 53.351 52.037 0.121 0.000 0.616 780 A CB -0.368 18.729 19.000 0.162 0.000 0.823 780 A HN 0.229 nan 8.150 nan 0.000 0.442 781 M N -0.259 119.401 119.600 0.100 0.000 2.202 781 M HA -0.096 4.389 4.480 0.009 0.000 0.262 781 M C 2.048 178.390 176.300 0.070 0.000 1.063 781 M CA 1.158 56.507 55.300 0.082 0.000 1.097 781 M CB -1.260 31.382 32.600 0.070 0.000 1.382 781 M HN 0.440 nan 8.290 nan 0.000 0.413 782 I N 0.428 121.037 120.570 0.066 0.000 2.226 782 I HA -0.330 3.845 4.170 0.009 0.000 0.245 782 I C 1.980 178.138 176.117 0.068 0.000 1.100 782 I CA 1.024 62.359 61.300 0.059 0.000 1.374 782 I CB -0.476 37.554 38.000 0.050 0.000 1.057 782 I HN 0.342 nan 8.210 nan 0.000 0.413 783 N N 0.735 119.478 118.700 0.072 0.000 2.216 783 N HA -0.076 4.670 4.740 0.009 0.000 0.183 783 N C 1.889 177.463 175.510 0.106 0.000 1.017 783 N CA 1.112 54.208 53.050 0.076 0.000 0.861 783 N CB -0.086 38.436 38.487 0.058 0.000 0.986 783 N HN 0.234 nan 8.380 nan 0.000 0.428 784 I N 2.206 122.833 120.570 0.095 0.000 2.127 784 I HA -0.216 3.959 4.170 0.009 0.000 0.241 784 I C 1.754 177.964 176.117 0.155 0.000 1.075 784 I CA 1.159 62.534 61.300 0.126 0.000 1.334 784 I CB -1.237 36.810 38.000 0.079 0.000 1.040 784 I HN 0.109 nan 8.210 nan 0.000 0.405 785 N N 1.026 119.784 118.700 0.096 0.000 2.166 785 N HA -0.211 4.535 4.740 0.009 0.000 0.186 785 N C 1.858 177.414 175.510 0.076 0.000 1.019 785 N CA 1.126 54.216 53.050 0.067 0.000 0.856 785 N CB -0.280 38.236 38.487 0.049 0.000 0.993 785 N HN 0.443 nan 8.380 nan 0.000 0.426 786 K N -0.036 120.425 120.400 0.102 0.000 2.025 786 K HA -0.123 4.202 4.320 0.009 0.000 0.207 786 K C 2.014 178.699 176.600 0.141 0.000 1.049 786 K CA 0.751 57.103 56.287 0.107 0.000 0.933 786 K CB -0.251 32.312 32.500 0.105 0.000 0.714 786 K HN 0.023 nan 8.250 nan 0.000 0.438 787 F N 2.039 122.003 119.950 0.024 0.000 2.046 787 F HA -0.204 4.326 4.527 0.005 0.000 0.297 787 F C 1.671 177.491 175.800 0.034 0.000 1.123 787 F CA 1.601 59.614 58.000 0.021 0.000 1.199 787 F CB -0.642 38.356 39.000 -0.003 0.000 0.972 787 F HN -0.028 nan 8.300 nan 0.000 0.474 788 L N 0.338 121.389 121.223 -0.286 0.000 2.127 788 L HA -0.272 4.073 4.340 0.009 0.000 0.211 788 L C 2.330 179.084 176.870 -0.193 0.000 1.089 788 L CA 1.177 55.791 54.840 -0.377 0.000 0.757 788 L CB -0.973 40.997 42.059 -0.148 0.000 0.899 788 L HN 0.256 nan 8.230 nan 0.000 0.434 789 N N 0.257 118.919 118.700 -0.064 0.000 2.058 789 N HA -0.207 4.538 4.740 0.009 0.000 0.191 789 N C 1.853 177.388 175.510 0.041 0.000 1.037 789 N CA 1.377 54.439 53.050 0.020 0.000 0.848 789 N CB -0.361 38.164 38.487 0.064 0.000 1.021 789 N HN 0.459 nan 8.380 nan 0.000 0.422 790 Q N -0.006 119.811 119.800 0.030 0.000 2.181 790 Q HA -0.095 4.250 4.340 0.009 0.000 0.205 790 Q C 2.319 178.340 176.000 0.035 0.000 0.980 790 Q CA 1.081 56.937 55.803 0.088 0.000 0.862 790 Q CB -0.226 28.578 28.738 0.110 0.000 0.905 790 Q HN 0.430 nan 8.270 nan 0.000 0.429 791 C N -0.342 118.879 119.300 -0.131 0.000 2.462 791 C HA -0.121 4.344 4.460 0.009 0.000 0.278 791 C C 3.099 178.098 174.990 0.015 0.000 1.253 791 C CA 1.074 60.007 59.018 -0.141 0.000 1.713 791 C CB -0.917 26.591 27.740 -0.386 0.000 2.049 791 C HN 0.584 nan 8.230 nan 0.000 0.477 792 S N 0.253 115.983 115.700 0.050 0.000 2.370 792 S HA -0.139 4.337 4.470 0.009 0.000 0.226 792 S C 1.720 176.585 174.600 0.441 0.000 1.033 792 S CA 1.961 60.314 58.200 0.255 0.000 1.011 792 S CB -0.158 63.163 63.200 0.202 0.000 0.852 792 S HN 0.408 nan 8.310 nan 0.000 0.457 793 V N 0.764 120.811 119.914 0.221 0.000 2.788 793 V HA 0.004 4.129 4.120 0.009 0.000 0.251 793 V C 2.551 178.485 176.094 -0.267 0.000 1.068 793 V CA 1.557 63.820 62.300 -0.061 0.000 1.090 793 V CB -0.503 31.309 31.823 -0.018 0.000 0.710 793 V HN 0.554 nan 8.190 nan 0.000 0.467 794 S N -0.814 114.849 115.700 -0.060 0.000 2.355 794 S HA -0.211 4.265 4.470 0.009 0.000 0.222 794 S C 1.998 176.576 174.600 -0.038 0.000 1.031 794 S CA 1.488 59.685 58.200 -0.005 0.000 0.993 794 S CB -0.366 62.934 63.200 0.168 0.000 0.859 794 S HN 0.623 nan 8.310 nan 0.000 0.453 795 Y N 1.952 122.199 120.300 -0.088 0.000 2.128 795 Y HA -0.143 4.412 4.550 0.008 0.000 0.284 795 Y C 2.136 177.914 175.900 -0.203 0.000 1.154 795 Y CA 1.891 59.936 58.100 -0.091 0.000 1.149 795 Y CB -0.802 37.648 38.460 -0.017 0.000 0.976 795 Y HN 0.351 nan 8.280 nan 0.000 0.505 796 L N -0.259 120.777 121.223 -0.313 0.000 1.990 796 L HA -0.299 4.046 4.340 0.009 0.000 0.213 796 L C 2.094 178.600 176.870 -0.606 0.000 1.072 796 L CA 2.257 56.673 54.840 -0.707 0.000 0.755 796 L CB -0.801 40.360 42.059 -1.496 0.000 0.889 796 L HN 0.229 nan 8.230 nan 0.000 0.432 797 M N -0.617 118.663 119.600 -0.533 0.000 2.229 797 M HA -0.100 4.385 4.480 0.009 0.000 0.264 797 M C 1.833 177.993 176.300 -0.233 0.000 1.063 797 M CA 1.282 56.344 55.300 -0.396 0.000 1.114 797 M CB -1.372 30.997 32.600 -0.384 0.000 1.387 797 M HN 0.446 nan 8.290 nan 0.000 0.420 798 N N -0.574 118.002 118.700 -0.207 0.000 2.415 798 N HA 0.062 4.807 4.740 0.009 0.000 0.174 798 N C 0.846 176.240 175.510 -0.194 0.000 1.048 798 N CA 0.598 53.570 53.050 -0.130 0.000 0.895 798 N CB 0.434 38.889 38.487 -0.053 0.000 1.036 798 N HN 0.223 nan 8.380 nan 0.000 0.449 799 S N -0.370 115.084 115.700 -0.410 0.000 2.603 799 S HA 0.374 4.849 4.470 0.009 0.000 0.232 799 S C 1.324 175.545 174.600 -0.631 0.000 1.016 799 S CA -0.180 57.696 58.200 -0.539 0.000 0.976 799 S CB 0.834 63.426 63.200 -1.013 0.000 0.921 799 S HN 0.154 nan 8.310 nan 0.000 0.516 800 M N -0.410 118.896 119.600 -0.490 0.000 2.330 800 M HA 0.317 4.802 4.480 0.009 0.000 0.207 800 M C 1.095 177.242 176.300 -0.255 0.000 1.622 800 M CA 0.118 55.155 55.300 -0.439 0.000 1.045 800 M CB -0.024 32.329 32.600 -0.412 0.000 1.461 800 M HN 0.106 nan 8.290 nan 0.000 0.564 801 I N 1.679 122.061 120.570 -0.314 0.000 2.163 801 I HA -0.156 4.020 4.170 0.009 0.000 0.243 801 I C -0.637 175.444 176.117 -0.060 0.000 1.085 801 I CA 2.052 63.194 61.300 -0.265 0.000 1.347 801 I CB -2.012 35.697 38.000 -0.485 0.000 1.044 801 I HN 0.076 nan 8.210 nan 0.000 0.408 802 P HA -0.210 nan 4.420 nan 0.000 0.216 802 P C 1.604 178.948 177.300 0.072 0.000 1.154 802 P CA 1.651 64.779 63.100 0.047 0.000 0.865 802 P CB -0.191 31.544 31.700 0.058 0.000 0.789 803 Y N -0.662 119.567 120.300 -0.118 0.000 2.224 803 Y HA -0.064 4.491 4.550 0.009 0.000 0.289 803 Y C 2.711 178.541 175.900 -0.116 0.000 1.146 803 Y CA 1.509 59.546 58.100 -0.105 0.000 1.182 803 Y CB -1.669 36.730 38.460 -0.101 0.000 0.983 803 Y HN -0.043 nan 8.280 nan 0.000 0.524 804 G N -0.895 107.933 108.800 0.047 0.000 2.403 804 G HA2 -0.154 3.811 3.960 0.009 0.000 0.216 804 G HA3 -0.154 3.811 3.960 0.009 0.000 0.216 804 G C 1.800 176.580 174.900 -0.201 0.000 1.154 804 G CA 1.069 46.121 45.100 -0.079 0.000 0.784 804 G HN 0.285 nan 8.290 nan 0.000 0.538 805 V N 0.706 120.559 119.914 -0.101 0.000 2.427 805 V HA -0.139 3.986 4.120 0.009 0.000 0.248 805 V C 2.771 178.775 176.094 -0.151 0.000 1.051 805 V CA 1.927 64.150 62.300 -0.127 0.000 1.048 805 V CB -0.307 31.581 31.823 0.110 0.000 0.666 805 V HN 0.342 nan 8.190 nan 0.000 0.456 806 K N -0.359 119.976 120.400 -0.109 0.000 2.026 806 K HA -0.140 4.185 4.320 0.009 0.000 0.208 806 K C 2.446 178.967 176.600 -0.132 0.000 1.048 806 K CA 1.067 57.291 56.287 -0.105 0.000 0.929 806 K CB -0.258 32.163 32.500 -0.131 0.000 0.713 806 K HN 0.243 nan 8.250 nan 0.000 0.439 807 R N 1.107 121.509 120.500 -0.164 0.000 2.091 807 R HA -0.080 4.265 4.340 0.009 0.000 0.238 807 R C 2.332 178.497 176.300 -0.224 0.000 1.136 807 R CA 1.175 57.173 56.100 -0.169 0.000 0.959 807 R CB -0.879 29.315 30.300 -0.176 0.000 0.856 807 R HN 0.253 nan 8.270 nan 0.000 0.437 808 L N 0.587 121.552 121.223 -0.430 0.000 2.093 808 L HA -0.111 4.234 4.340 0.009 0.000 0.208 808 L C 2.183 178.911 176.870 -0.237 0.000 1.085 808 L CA 1.230 55.661 54.840 -0.682 0.000 0.755 808 L CB -0.335 40.640 42.059 -1.806 0.000 0.904 808 L HN 0.199 nan 8.230 nan 0.000 0.435 809 E N -0.129 120.012 120.200 -0.099 0.000 2.152 809 E HA -0.177 4.178 4.350 0.009 0.000 0.192 809 E C 1.496 178.126 176.600 0.049 0.000 0.983 809 E CA 0.842 57.308 56.400 0.110 0.000 0.818 809 E CB -0.004 29.762 29.700 0.110 0.000 0.758 809 E HN 0.468 nan 8.360 nan 0.000 0.467 810 D N 0.625 121.020 120.400 -0.008 0.000 2.097 810 D HA -0.143 4.502 4.640 0.009 0.000 0.197 810 D C 1.667 177.956 176.300 -0.018 0.000 0.984 810 D CA 0.683 54.672 54.000 -0.019 0.000 0.826 810 D CB -0.366 40.413 40.800 -0.035 0.000 0.973 810 D HN 0.080 nan 8.370 nan 0.000 0.460 811 F N 2.274 122.136 119.950 -0.147 0.000 2.065 811 F HA -0.239 4.294 4.527 0.009 0.000 0.298 811 F C 1.771 177.499 175.800 -0.120 0.000 1.112 811 F CA 1.619 59.514 58.000 -0.176 0.000 1.212 811 F CB -0.178 38.663 39.000 -0.264 0.000 0.975 811 F HN -0.184 nan 8.300 nan 0.000 0.476 812 D N 0.557 120.924 120.400 -0.055 0.000 2.149 812 D HA -0.192 4.454 4.640 0.009 0.000 0.198 812 D C 2.394 178.599 176.300 -0.158 0.000 0.990 812 D CA 1.495 55.447 54.000 -0.079 0.000 0.839 812 D CB -0.731 40.190 40.800 0.201 0.000 0.948 812 D HN 0.433 nan 8.370 nan 0.000 0.460 813 A N 0.567 123.324 122.820 -0.105 0.000 1.858 813 A HA -0.169 4.156 4.320 0.009 0.000 0.216 813 A C 2.484 179.981 177.584 -0.145 0.000 1.190 813 A CA 1.988 53.971 52.037 -0.090 0.000 0.617 813 A CB -0.678 18.289 19.000 -0.055 0.000 0.827 813 A HN 0.174 nan 8.150 nan 0.000 0.443 814 S N -0.620 114.954 115.700 -0.210 0.000 2.368 814 S HA -0.144 4.332 4.470 0.009 0.000 0.225 814 S C 1.852 176.286 174.600 -0.277 0.000 1.030 814 S CA 1.501 59.567 58.200 -0.222 0.000 0.999 814 S CB -0.399 62.658 63.200 -0.238 0.000 0.844 814 S HN 0.483 nan 8.310 nan 0.000 0.459 815 L N 1.930 122.870 121.223 -0.470 0.000 2.156 815 L HA 0.075 4.420 4.340 0.009 0.000 0.208 815 L C 2.094 178.858 176.870 -0.177 0.000 1.095 815 L CA 1.713 56.307 54.840 -0.410 0.000 0.770 815 L CB -0.476 41.179 42.059 -0.673 0.000 0.914 815 L HN 0.115 nan 8.230 nan 0.000 0.439 816 K N -0.659 119.654 120.400 -0.145 0.000 2.026 816 K HA -0.239 4.086 4.320 0.009 0.000 0.208 816 K C 1.884 178.465 176.600 -0.032 0.000 1.048 816 K CA 1.859 58.111 56.287 -0.059 0.000 0.929 816 K CB -0.237 32.237 32.500 -0.044 0.000 0.713 816 K HN 0.339 nan 8.250 nan 0.000 0.439 817 D N 0.068 120.439 120.400 -0.049 0.000 2.104 817 D HA -0.124 4.521 4.640 0.009 0.000 0.194 817 D C 1.706 178.007 176.300 0.002 0.000 0.994 817 D CA 1.489 55.474 54.000 -0.025 0.000 0.830 817 D CB -0.152 40.624 40.800 -0.040 0.000 0.959 817 D HN 0.331 nan 8.370 nan 0.000 0.452 818 A N 0.104 122.914 122.820 -0.015 0.000 1.873 818 A HA -0.188 4.137 4.320 0.009 0.000 0.218 818 A C 2.164 179.800 177.584 0.086 0.000 1.193 818 A CA 1.415 53.467 52.037 0.025 0.000 0.629 818 A CB -0.887 18.108 19.000 -0.007 0.000 0.826 818 A HN 0.298 nan 8.150 nan 0.000 0.447 819 L N -1.138 120.125 121.223 0.067 0.000 2.046 819 L HA -0.112 4.233 4.340 0.009 0.000 0.208 819 L C 2.380 179.350 176.870 0.167 0.000 1.077 819 L CA 1.231 56.147 54.840 0.125 0.000 0.747 819 L CB -1.099 41.008 42.059 0.080 0.000 0.896 819 L HN 0.265 nan 8.230 nan 0.000 0.432 820 L N -0.506 120.780 121.223 0.105 0.000 2.046 820 L HA -0.210 4.135 4.340 0.009 0.000 0.208 820 L C 2.439 179.393 176.870 0.140 0.000 1.077 820 L CA 1.659 56.560 54.840 0.102 0.000 0.747 820 L CB -0.879 41.212 42.059 0.053 0.000 0.896 820 L HN 0.271 nan 8.230 nan 0.000 0.432 821 K N -2.052 118.427 120.400 0.132 0.000 2.097 821 K HA -0.231 4.094 4.320 0.009 0.000 0.206 821 K C 2.167 178.904 176.600 0.228 0.000 1.049 821 K CA 1.446 57.829 56.287 0.159 0.000 0.933 821 K CB -0.393 32.176 32.500 0.115 0.000 0.717 821 K HN 0.195 nan 8.250 nan 0.000 0.442 822 Y N 1.770 122.126 120.300 0.093 0.000 2.181 822 Y HA -0.168 4.387 4.550 0.009 0.000 0.288 822 Y C 1.848 177.797 175.900 0.082 0.000 1.146 822 Y CA 1.221 59.370 58.100 0.083 0.000 1.164 822 Y CB -0.142 38.363 38.460 0.075 0.000 0.982 822 Y HN -0.068 nan 8.280 nan 0.000 0.515 823 I N -1.197 119.455 120.570 0.138 0.000 2.226 823 I HA -0.328 3.847 4.170 0.009 0.000 0.245 823 I C 2.151 178.270 176.117 0.004 0.000 1.100 823 I CA 1.661 62.985 61.300 0.041 0.000 1.374 823 I CB -0.609 37.454 38.000 0.105 0.000 1.057 823 I HN 0.257 nan 8.210 nan 0.000 0.413 824 Y N 2.166 122.453 120.300 -0.023 0.000 2.114 824 Y HA -0.298 4.258 4.550 0.009 0.000 0.284 824 Y C 2.042 177.908 175.900 -0.057 0.000 1.143 824 Y CA 1.774 59.857 58.100 -0.028 0.000 1.135 824 Y CB -0.393 38.063 38.460 -0.007 0.000 0.980 824 Y HN 0.165 nan 8.280 nan 0.000 0.499 825 D N 0.024 120.391 120.400 -0.054 0.000 2.389 825 D HA -0.149 4.496 4.640 0.009 0.000 0.221 825 D C 0.535 176.681 176.300 -0.256 0.000 0.974 825 D CA 1.129 55.040 54.000 -0.147 0.000 0.923 825 D CB -0.201 40.581 40.800 -0.030 0.000 0.892 825 D HN 0.491 nan 8.370 nan 0.000 0.518 826 N N -0.466 118.060 118.700 -0.289 0.000 2.232 826 N HA 0.028 4.773 4.740 0.009 0.000 0.240 826 N C 1.257 176.645 175.510 -0.203 0.000 1.307 826 N CA -0.069 52.825 53.050 -0.262 0.000 0.859 826 N CB 0.786 39.063 38.487 -0.349 0.000 1.260 826 N HN 0.285 nan 8.380 nan 0.000 0.501 827 R N 0.401 120.763 120.500 -0.230 0.000 2.154 827 R HA -0.116 4.229 4.340 0.009 0.000 0.248 827 R C 1.845 178.069 176.300 -0.127 0.000 1.155 827 R CA 1.925 57.925 56.100 -0.167 0.000 0.979 827 R CB -0.908 29.262 30.300 -0.216 0.000 0.869 827 R HN 0.002 nan 8.270 nan 0.000 0.452 828 G N 0.685 109.399 108.800 -0.144 0.000 2.433 828 G HA2 -0.212 3.753 3.960 0.009 0.000 0.216 828 G HA3 -0.212 3.753 3.960 0.009 0.000 0.216 828 G C 1.089 175.946 174.900 -0.072 0.000 1.186 828 G CA 1.112 46.153 45.100 -0.099 0.000 0.779 828 G HN 0.391 nan 8.290 nan 0.000 0.543 829 T N 1.147 115.655 114.554 -0.076 0.000 3.317 829 T HA 0.306 4.662 4.350 0.009 0.000 0.250 829 T C 1.481 176.155 174.700 -0.043 0.000 1.106 829 T CA 0.119 62.188 62.100 -0.051 0.000 0.986 829 T CB 0.012 68.853 68.868 -0.044 0.000 1.010 829 T HN 0.104 nan 8.240 nan 0.000 0.560 830 L N -0.043 121.150 121.223 -0.049 0.000 2.920 830 L HA 0.440 4.785 4.340 0.009 0.000 0.257 830 L C 0.771 177.629 176.870 -0.020 0.000 1.150 830 L CA -0.212 54.610 54.840 -0.030 0.000 0.959 830 L CB 0.278 42.316 42.059 -0.036 0.000 1.321 830 L HN 0.222 nan 8.230 nan 0.000 0.555 831 I N 2.774 123.328 120.570 -0.026 0.000 2.753 831 I HA -0.336 3.839 4.170 0.009 0.000 0.131 831 I C 0.864 176.975 176.117 -0.010 0.000 0.886 831 I CA 1.388 62.676 61.300 -0.020 0.000 2.774 831 I CB -0.565 37.424 38.000 -0.019 0.000 0.577 831 I HN 0.577 nan 8.210 nan 0.000 0.361 832 G N 3.470 112.268 108.800 -0.005 0.000 2.161 832 G HA2 -0.131 3.834 3.960 0.009 0.000 0.140 832 G HA3 -0.131 3.834 3.960 0.009 0.000 0.140 832 G C 0.202 175.105 174.900 0.004 0.000 1.040 832 G CA 0.181 45.281 45.100 -0.000 0.000 0.735 832 G HN 0.564 nan 8.290 nan 0.000 0.496 833 Q N -1.414 118.390 119.800 0.006 0.000 2.451 833 Q HA 0.174 4.519 4.340 0.009 0.000 0.216 833 Q C 2.244 178.255 176.000 0.018 0.000 0.746 833 Q CA 0.447 56.258 55.803 0.013 0.000 0.940 833 Q CB 0.329 29.077 28.738 0.015 0.000 1.311 833 Q HN 0.306 nan 8.270 nan 0.000 0.481 834 V N 2.757 122.680 119.914 0.015 0.000 2.322 834 V HA -0.448 3.678 4.120 0.009 0.000 0.258 834 V C 1.622 177.734 176.094 0.030 0.000 1.102 834 V CA 2.654 64.968 62.300 0.023 0.000 1.106 834 V CB -0.546 31.289 31.823 0.019 0.000 0.784 834 V HN 0.418 nan 8.190 nan 0.000 0.461 835 D N -1.249 119.165 120.400 0.024 0.000 2.120 835 D HA -0.121 4.525 4.640 0.009 0.000 0.202 835 D C 2.222 178.536 176.300 0.024 0.000 0.972 835 D CA 1.437 55.451 54.000 0.024 0.000 0.837 835 D CB -0.267 40.544 40.800 0.019 0.000 0.989 835 D HN 0.442 nan 8.370 nan 0.000 0.469 836 R N 1.623 122.136 120.500 0.021 0.000 2.080 836 R HA -0.094 4.251 4.340 0.009 0.000 0.236 836 R C 2.316 178.632 176.300 0.028 0.000 1.137 836 R CA 1.255 57.368 56.100 0.021 0.000 0.943 836 R CB -1.097 29.214 30.300 0.018 0.000 0.846 836 R HN 0.160 nan 8.270 nan 0.000 0.431 837 L N 0.321 121.564 121.223 0.034 0.000 2.046 837 L HA -0.105 4.240 4.340 0.009 0.000 0.208 837 L C 2.543 179.443 176.870 0.049 0.000 1.077 837 L CA 1.698 56.565 54.840 0.045 0.000 0.747 837 L CB -0.405 41.687 42.059 0.056 0.000 0.896 837 L HN 0.266 nan 8.230 nan 0.000 0.432 838 K N -0.214 120.214 120.400 0.046 0.000 2.097 838 K HA -0.168 4.157 4.320 0.009 0.000 0.206 838 K C 1.627 178.248 176.600 0.035 0.000 1.049 838 K CA 1.338 57.653 56.287 0.046 0.000 0.933 838 K CB -0.139 32.387 32.500 0.044 0.000 0.717 838 K HN 0.327 nan 8.250 nan 0.000 0.442 839 D N 0.754 121.172 120.400 0.029 0.000 2.144 839 D HA -0.146 4.499 4.640 0.009 0.000 0.200 839 D C 1.779 178.092 176.300 0.023 0.000 0.978 839 D CA 0.960 54.974 54.000 0.023 0.000 0.833 839 D CB 0.027 40.839 40.800 0.019 0.000 0.961 839 D HN 0.185 nan 8.370 nan 0.000 0.470 840 K N 1.042 121.459 120.400 0.028 0.000 2.002 840 K HA -0.117 4.208 4.320 0.009 0.000 0.209 840 K C 2.078 178.696 176.600 0.031 0.000 1.048 840 K CA 0.954 57.258 56.287 0.028 0.000 0.930 840 K CB -0.105 32.415 32.500 0.033 0.000 0.714 840 K HN -0.103 nan 8.250 nan 0.000 0.438 841 V N 1.809 121.746 119.914 0.039 0.000 2.287 841 V HA -0.259 3.866 4.120 0.009 0.000 0.248 841 V C 2.185 178.296 176.094 0.028 0.000 1.053 841 V CA 2.222 64.546 62.300 0.041 0.000 1.027 841 V CB -0.781 31.074 31.823 0.052 0.000 0.646 841 V HN 0.463 nan 8.190 nan 0.000 0.447 842 N N 0.441 119.156 118.700 0.025 0.000 2.120 842 N HA -0.151 4.594 4.740 0.009 0.000 0.188 842 N C 1.633 177.151 175.510 0.013 0.000 1.024 842 N CA 1.956 55.017 53.050 0.018 0.000 0.852 842 N CB -0.336 38.162 38.487 0.018 0.000 1.003 842 N HN 0.606 nan 8.380 nan 0.000 0.424 843 N N -1.546 117.162 118.700 0.013 0.000 2.171 843 N HA -0.072 4.673 4.740 0.009 0.000 0.184 843 N C 1.214 176.725 175.510 0.002 0.000 1.021 843 N CA 1.329 54.383 53.050 0.007 0.000 0.854 843 N CB -0.033 38.459 38.487 0.007 0.000 0.994 843 N HN 0.202 nan 8.380 nan 0.000 0.426 844 T N 1.527 116.085 114.554 0.006 0.000 2.708 844 T HA -0.039 4.316 4.350 0.009 0.000 0.266 844 T C 1.598 176.293 174.700 -0.007 0.000 1.037 844 T CA 0.861 62.960 62.100 -0.001 0.000 1.146 844 T CB -0.169 68.708 68.868 0.015 0.000 0.865 844 T HN 0.159 nan 8.240 nan 0.000 0.435 845 L N 1.211 122.440 121.223 0.011 0.000 2.660 845 L HA 0.206 4.551 4.340 0.009 0.000 0.238 845 L C 1.349 178.234 176.870 0.025 0.000 1.161 845 L CA 0.156 55.010 54.840 0.024 0.000 0.937 845 L CB -0.069 42.005 42.059 0.024 0.000 1.122 845 L HN 0.122 nan 8.230 nan 0.000 0.435 846 S N -0.850 114.855 115.700 0.008 0.000 2.593 846 S HA 0.113 4.588 4.470 0.009 0.000 0.236 846 S C 0.465 175.068 174.600 0.005 0.000 0.991 846 S CA -0.149 58.060 58.200 0.014 0.000 0.963 846 S CB 0.425 63.631 63.200 0.010 0.000 0.865 846 S HN 0.492 nan 8.310 nan 0.000 0.488 847 T N -0.274 114.265 114.554 -0.024 0.000 3.143 847 T HA 0.433 4.788 4.350 0.009 0.000 0.312 847 T C -1.202 173.405 174.700 -0.154 0.000 0.986 847 T CA -0.941 61.128 62.100 -0.051 0.000 1.024 847 T CB 1.244 70.082 68.868 -0.049 0.000 1.030 847 T HN -0.211 nan 8.240 nan 0.000 0.448 848 D N 1.928 122.239 120.400 -0.149 0.000 2.370 848 D HA 0.135 4.781 4.640 0.009 0.000 0.235 848 D C 0.398 176.339 176.300 -0.597 0.000 1.228 848 D CA -0.086 53.643 54.000 -0.453 0.000 0.884 848 D CB 0.416 41.200 40.800 -0.025 0.000 1.201 848 D HN 0.464 nan 8.370 nan 0.000 0.456 849 I N 2.936 122.845 120.570 -1.102 0.000 2.315 849 I HA 0.175 4.350 4.170 0.009 0.000 0.291 849 I C -1.901 174.232 176.117 0.028 0.000 1.006 849 I CA -2.221 58.789 61.300 -0.483 0.000 1.265 849 I CB 0.648 38.338 38.000 -0.515 0.000 1.387 849 I HN 0.108 nan 8.210 nan 0.000 0.475 850 P HA 0.004 nan 4.420 nan 0.000 0.267 850 P C -0.695 176.786 177.300 0.303 0.000 1.200 850 P CA -0.037 63.185 63.100 0.204 0.000 0.772 850 P CB 0.581 32.347 31.700 0.110 0.000 0.855 851 F N 2.695 122.676 119.950 0.052 0.000 2.410 851 F HA 0.254 4.786 4.527 0.008 0.000 0.348 851 F C 0.072 175.877 175.800 0.008 0.000 1.106 851 F CA -0.139 57.723 58.000 -0.230 0.000 1.163 851 F CB 1.029 39.627 39.000 -0.671 0.000 1.129 851 F HN 0.246 nan 8.300 nan 0.000 0.516 852 Q N 7.091 126.445 119.800 -0.743 0.000 2.394 852 Q HA 0.175 4.520 4.340 0.009 0.000 0.261 852 Q C 0.480 175.894 176.000 -0.977 0.000 1.023 852 Q CA -0.645 54.817 55.803 -0.568 0.000 0.720 852 Q CB 2.055 30.644 28.738 -0.248 0.000 1.241 852 Q HN 0.876 nan 8.270 nan 0.000 0.483 853 L N 2.324 122.775 121.223 -1.286 0.000 2.081 853 L HA -0.284 4.061 4.340 0.009 0.000 0.212 853 L C 2.106 178.731 176.870 -0.409 0.000 1.080 853 L CA 2.724 57.005 54.840 -0.931 0.000 0.754 853 L CB -0.492 40.904 42.059 -1.106 0.000 0.893 853 L HN 0.765 nan 8.230 nan 0.000 0.433 854 S N 0.097 115.620 115.700 -0.295 0.000 2.407 854 S HA -0.311 4.165 4.470 0.009 0.000 0.235 854 S C 1.726 176.178 174.600 -0.247 0.000 1.036 854 S CA 1.640 59.736 58.200 -0.174 0.000 1.013 854 S CB -0.914 62.227 63.200 -0.099 0.000 0.820 854 S HN 0.790 nan 8.310 nan 0.000 0.476 855 K N -0.572 119.542 120.400 -0.476 0.000 2.444 855 K HA 0.154 4.480 4.320 0.009 0.000 0.193 855 K C 0.509 176.684 176.600 -0.708 0.000 1.024 855 K CA 0.277 56.213 56.287 -0.586 0.000 1.077 855 K CB -0.182 31.908 32.500 -0.682 0.000 0.833 855 K HN 0.503 nan 8.250 nan 0.000 0.517 856 Y N -0.057 120.208 120.300 -0.058 0.000 2.512 856 Y HA 0.266 4.821 4.550 0.008 0.000 0.268 856 Y C 0.476 176.399 175.900 0.039 0.000 1.102 856 Y CA -0.692 57.418 58.100 0.017 0.000 1.261 856 Y CB 1.024 39.516 38.460 0.052 0.000 1.250 856 Y HN -0.208 nan 8.280 nan 0.000 0.506 857 V N 1.277 121.256 119.914 0.109 0.000 2.628 857 V HA 0.260 4.386 4.120 0.009 0.000 0.306 857 V C -0.199 175.921 176.094 0.043 0.000 1.045 857 V CA -0.647 61.717 62.300 0.106 0.000 0.905 857 V CB 2.159 34.074 31.823 0.154 0.000 0.997 857 V HN 0.116 nan 8.190 nan 0.000 0.436 858 D N 0.925 121.351 120.400 0.045 0.000 2.392 858 D HA 0.020 4.665 4.640 0.009 0.000 0.206 858 D C 0.831 177.149 176.300 0.029 0.000 1.046 858 D CA 0.192 54.207 54.000 0.025 0.000 0.865 858 D CB 0.246 41.056 40.800 0.018 0.000 0.969 858 D HN 0.517 nan 8.370 nan 0.000 0.509 859 N N 2.130 120.854 118.700 0.041 0.000 2.434 859 N HA -0.105 4.640 4.740 0.009 0.000 0.268 859 N C 0.994 176.535 175.510 0.052 0.000 1.256 859 N CA 0.226 53.300 53.050 0.040 0.000 0.914 859 N CB 1.472 39.984 38.487 0.041 0.000 1.088 859 N HN -0.101 nan 8.380 nan 0.000 0.478 860 Q N 4.205 124.030 119.800 0.041 0.000 2.167 860 Q HA -0.094 4.252 4.340 0.009 0.000 0.202 860 Q C 2.000 178.036 176.000 0.060 0.000 0.970 860 Q CA 1.409 57.240 55.803 0.047 0.000 0.855 860 Q CB -0.109 28.648 28.738 0.033 0.000 0.911 860 Q HN 0.679 nan 8.270 nan 0.000 0.438 861 R N -0.599 119.934 120.500 0.054 0.000 2.083 861 R HA -0.146 4.199 4.340 0.009 0.000 0.237 861 R C 2.008 178.364 176.300 0.093 0.000 1.137 861 R CA 1.645 57.781 56.100 0.061 0.000 0.951 861 R CB -0.318 30.009 30.300 0.045 0.000 0.851 861 R HN 0.348 nan 8.270 nan 0.000 0.434 862 L N 0.255 121.545 121.223 0.111 0.000 2.044 862 L HA -0.164 4.182 4.340 0.009 0.000 0.205 862 L C 2.367 179.347 176.870 0.183 0.000 1.075 862 L CA 0.490 55.433 54.840 0.171 0.000 0.747 862 L CB -0.443 41.749 42.059 0.222 0.000 0.903 862 L HN 0.197 nan 8.230 nan 0.000 0.435 863 L N -0.335 120.975 121.223 0.145 0.000 2.081 863 L HA -0.236 4.109 4.340 0.009 0.000 0.212 863 L C 2.694 179.670 176.870 0.177 0.000 1.080 863 L CA 1.658 56.589 54.840 0.153 0.000 0.754 863 L CB -1.043 41.072 42.059 0.093 0.000 0.893 863 L HN 0.163 nan 8.230 nan 0.000 0.433 864 S N -1.523 114.254 115.700 0.129 0.000 2.368 864 S HA -0.152 4.323 4.470 0.009 0.000 0.224 864 S C 1.870 176.546 174.600 0.126 0.000 1.029 864 S CA 1.573 59.836 58.200 0.105 0.000 0.988 864 S CB -0.349 62.896 63.200 0.076 0.000 0.838 864 S HN 0.506 nan 8.310 nan 0.000 0.462 865 T N 1.803 116.449 114.554 0.153 0.000 2.759 865 T HA -0.074 4.281 4.350 0.009 0.000 0.269 865 T C 1.409 176.249 174.700 0.233 0.000 1.042 865 T CA 1.120 63.324 62.100 0.173 0.000 1.140 865 T CB -0.378 68.597 68.868 0.178 0.000 0.864 865 T HN 0.386 nan 8.240 nan 0.000 0.455 866 F N 2.193 122.195 119.950 0.087 0.000 2.128 866 F HA -0.086 4.445 4.527 0.007 0.000 0.295 866 F C 2.449 178.314 175.800 0.109 0.000 1.100 866 F CA 1.181 59.229 58.000 0.080 0.000 1.260 866 F CB -0.999 38.008 39.000 0.012 0.000 1.009 866 F HN 0.050 nan 8.300 nan 0.000 0.476 867 T N -0.026 114.543 114.554 0.024 0.000 2.737 867 T HA -0.288 4.067 4.350 0.009 0.000 0.269 867 T C 1.877 176.519 174.700 -0.097 0.000 1.040 867 T CA 1.838 63.890 62.100 -0.081 0.000 1.142 867 T CB -0.452 68.424 68.868 0.013 0.000 0.861 867 T HN 0.494 nan 8.240 nan 0.000 0.456 868 E N -0.347 119.842 120.200 -0.018 0.000 2.072 868 E HA -0.143 4.213 4.350 0.009 0.000 0.190 868 E C 2.036 178.614 176.600 -0.037 0.000 0.982 868 E CA 0.652 57.044 56.400 -0.013 0.000 0.803 868 E CB -0.230 29.489 29.700 0.032 0.000 0.755 868 E HN 0.599 nan 8.360 nan 0.000 0.453 869 Y N 1.302 121.522 120.300 -0.133 0.000 2.207 869 Y HA -0.218 4.336 4.550 0.007 0.000 0.287 869 Y C 2.025 177.785 175.900 -0.233 0.000 1.156 869 Y CA 1.457 59.473 58.100 -0.140 0.000 1.182 869 Y CB -0.023 38.389 38.460 -0.080 0.000 0.979 869 Y HN 0.126 nan 8.280 nan 0.000 0.521 870 I N 0.498 120.939 120.570 -0.215 0.000 2.423 870 I HA -0.281 3.894 4.170 0.009 0.000 0.254 870 I C 0.698 176.717 176.117 -0.164 0.000 1.151 870 I CA 1.507 62.649 61.300 -0.263 0.000 1.421 870 I CB -1.179 36.585 38.000 -0.394 0.000 1.079 870 I HN 0.270 nan 8.210 nan 0.000 0.431 871 K N 1.045 121.355 120.400 -0.151 0.000 3.290 871 K HA -0.167 4.158 4.320 0.009 0.000 0.269 871 K C -0.045 176.504 176.600 -0.085 0.000 1.170 871 K CA 0.393 56.611 56.287 -0.115 0.000 0.808 871 K CB -1.319 31.113 32.500 -0.113 0.000 1.304 871 K HN 0.352 nan 8.250 nan 0.000 0.481 872 N N -0.819 117.835 118.700 -0.078 0.000 2.690 872 N HA 0.466 5.212 4.740 0.009 0.000 0.262 872 N C 0.406 175.892 175.510 -0.041 0.000 0.936 872 N CA 0.819 53.835 53.050 -0.057 0.000 0.990 872 N CB 0.993 39.443 38.487 -0.061 0.000 1.677 872 N HN 0.328 nan 8.380 nan 0.000 0.826 873 I N 0.000 120.547 120.570 -0.038 0.000 2.984 873 I HA 0.000 4.175 4.170 0.009 0.000 0.288 873 I CA 0.000 nan 61.300 nan 0.000 1.566 873 I CB 0.000 nan 38.000 nan 0.000 1.214 873 I HN 0.000 nan 8.210 nan 0.000 0.494