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 2xxy_1_A DATA FIRST_RESID 432 DATA SEQUENCE SLIVTTILEE PYVLFKKSDK PLYGNDRFEG YCIDLLRELS TILGFTYEIR DATA SEQUENCE LVEDGKYGAQ DDVNGQWNGM VRELIDHKAD LAVAPLAITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKXXXXXXX XXXGXXXXXX XXXXTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPIDSA DDLAKQTKIE DATA SEQUENCE YGAVEDGATM TFFKKSKIST YDKMWAFMSS RRQSVLVKSN EEGIQRVLTS DATA SEQUENCE DYAFLMESTT IEFVTQRNCN LTQIGGLIDS KGYGVGTPMG SPYRKKITIA DATA SEQUENCE ILQLQEEGKL HMMKEKWW 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 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.618 174.600 0.030 0.000 1.055 432 S CA 0.000 58.238 58.200 0.064 0.000 1.107 432 S CB 0.000 63.227 63.200 0.045 0.000 0.593 433 L N 4.820 126.055 121.223 0.021 0.000 2.367 433 L HA 0.439 4.770 4.340 -0.016 0.000 0.275 433 L C 0.129 176.976 176.870 -0.039 0.000 1.129 433 L CA -0.635 54.141 54.840 -0.106 0.000 0.839 433 L CB 0.411 42.253 42.059 -0.362 0.000 1.133 433 L HN 0.542 nan 8.230 nan 0.000 0.453 434 I N 4.680 125.204 120.570 -0.077 0.000 2.322 434 I HA 0.115 4.276 4.170 -0.016 0.000 0.292 434 I C 0.163 176.224 176.117 -0.092 0.000 1.060 434 I CA -0.101 61.170 61.300 -0.048 0.000 1.309 434 I CB 0.983 38.955 38.000 -0.046 0.000 1.415 434 I HN 0.205 nan 8.210 nan 0.000 0.492 435 V N 6.244 126.123 119.914 -0.060 0.000 2.333 435 V HA 0.193 4.304 4.120 -0.016 0.000 0.274 435 V C 0.705 176.724 176.094 -0.125 0.000 1.028 435 V CA -0.389 61.839 62.300 -0.120 0.000 0.851 435 V CB 1.494 33.235 31.823 -0.136 0.000 1.000 435 V HN 0.788 nan 8.190 nan 0.000 0.456 436 T N 4.125 118.592 114.554 -0.145 0.000 2.910 436 T HA 0.559 4.899 4.350 -0.016 0.000 0.293 436 T C -0.019 174.557 174.700 -0.207 0.000 1.015 436 T CA 0.353 62.360 62.100 -0.156 0.000 1.094 436 T CB 1.189 69.974 68.868 -0.137 0.000 0.968 436 T HN 0.942 nan 8.240 nan 0.000 0.521 437 T N 2.827 117.233 114.554 -0.246 0.000 2.649 437 T HA 0.659 5.000 4.350 -0.016 0.000 0.305 437 T C -1.986 172.518 174.700 -0.326 0.000 1.409 437 T CA -0.578 61.339 62.100 -0.305 0.000 1.021 437 T CB 0.705 69.366 68.868 -0.346 0.000 1.726 437 T HN 0.687 nan 8.240 nan 0.000 0.475 438 I N 1.274 121.636 120.570 -0.347 0.000 2.785 438 I HA 0.448 4.608 4.170 -0.016 0.000 0.293 438 I C -1.619 174.367 176.117 -0.217 0.000 1.446 438 I CA -1.021 60.106 61.300 -0.288 0.000 1.028 438 I CB 1.578 39.348 38.000 -0.383 0.000 1.349 438 I HN 0.530 nan 8.210 nan 0.000 0.438 439 L N 5.297 126.440 121.223 -0.134 0.000 2.462 439 L HA 0.353 4.683 4.340 -0.016 0.000 0.272 439 L C -0.243 176.628 176.870 0.001 0.000 1.166 439 L CA 0.698 55.493 54.840 -0.075 0.000 0.880 439 L CB -0.120 41.946 42.059 0.012 0.000 1.142 439 L HN 0.522 nan 8.230 nan 0.000 0.473 440 E N 2.219 122.421 120.200 0.003 0.000 2.670 440 E HA 0.153 4.494 4.350 -0.016 0.000 0.349 440 E C -1.030 175.583 176.600 0.022 0.000 0.918 440 E CA -0.277 56.165 56.400 0.070 0.000 0.774 440 E CB 0.648 30.431 29.700 0.138 0.000 1.409 440 E HN 0.542 nan 8.360 nan 0.000 0.397 441 E N 4.973 125.129 120.200 -0.073 0.000 2.415 441 E HA 0.088 4.428 4.350 -0.016 0.000 0.263 441 E C -1.738 174.404 176.600 -0.764 0.000 0.995 441 E CA -1.326 54.883 56.400 -0.318 0.000 0.915 441 E CB 0.833 30.430 29.700 -0.172 0.000 0.951 441 E HN 0.290 nan 8.360 nan 0.000 0.449 442 P HA 0.099 nan 4.420 nan 0.000 0.266 442 P C -0.272 176.544 177.300 -0.806 0.000 1.561 442 P CA 0.074 62.633 63.100 -0.900 0.000 1.089 442 P CB 0.108 31.224 31.700 -0.973 0.000 1.534 443 Y N -0.311 119.737 120.300 -0.420 0.000 2.163 443 Y HA 0.009 4.550 4.550 -0.015 0.000 0.288 443 Y C 1.276 176.975 175.900 -0.334 0.000 1.136 443 Y CA 0.942 58.875 58.100 -0.279 0.000 1.147 443 Y CB -0.264 38.102 38.460 -0.157 0.000 0.987 443 Y HN -0.247 nan 8.280 nan 0.000 0.509 444 V N 1.525 121.357 119.914 -0.136 0.000 2.808 444 V HA 0.513 4.624 4.120 -0.016 0.000 0.308 444 V C -0.917 175.080 176.094 -0.162 0.000 1.099 444 V CA -1.125 61.050 62.300 -0.209 0.000 0.920 444 V CB 2.371 34.036 31.823 -0.264 0.000 1.014 444 V HN 0.141 nan 8.190 nan 0.000 0.425 445 L N 0.163 121.318 121.223 -0.114 0.000 2.724 445 L HA 0.685 5.015 4.340 -0.016 0.000 0.258 445 L C -1.462 175.443 176.870 0.059 0.000 0.967 445 L CA -0.776 54.051 54.840 -0.022 0.000 0.891 445 L CB 1.824 43.895 42.059 0.019 0.000 1.456 445 L HN 0.417 nan 8.230 nan 0.000 0.416 446 F N 1.893 121.944 119.950 0.168 0.000 2.541 446 F HA 0.256 4.774 4.527 -0.015 0.000 0.378 446 F C 1.157 176.984 175.800 0.046 0.000 1.068 446 F CA 0.356 58.405 58.000 0.081 0.000 1.199 446 F CB 0.522 39.536 39.000 0.024 0.000 1.091 446 F HN 0.510 nan 8.300 nan 0.000 0.555 447 K N 3.736 124.246 120.400 0.185 0.000 2.380 447 K HA 0.111 4.421 4.320 -0.016 0.000 0.267 447 K C -0.207 176.455 176.600 0.103 0.000 0.990 447 K CA -0.272 56.094 56.287 0.132 0.000 0.946 447 K CB 0.531 33.083 32.500 0.088 0.000 0.937 447 K HN 0.550 nan 8.250 nan 0.000 0.491 448 K N 1.447 121.896 120.400 0.081 0.000 2.159 448 K HA 0.244 4.554 4.320 -0.016 0.000 0.266 448 K C -0.634 175.978 176.600 0.019 0.000 0.975 448 K CA -0.492 55.822 56.287 0.046 0.000 0.865 448 K CB 1.697 34.227 32.500 0.050 0.000 1.087 448 K HN 0.817 nan 8.250 nan 0.000 0.446 449 S N -0.125 115.571 115.700 -0.006 0.000 2.703 449 S HA 0.210 4.671 4.470 -0.016 0.000 0.273 449 S C -0.479 174.103 174.600 -0.030 0.000 1.178 449 S CA -0.638 57.551 58.200 -0.018 0.000 0.838 449 S CB 0.861 64.042 63.200 -0.030 0.000 1.178 449 S HN 0.639 nan 8.310 nan 0.000 0.494 450 D N -0.310 120.071 120.400 -0.031 0.000 2.380 450 D HA 0.251 4.881 4.640 -0.016 0.000 0.212 450 D C -0.130 176.145 176.300 -0.042 0.000 1.021 450 D CA 0.482 54.463 54.000 -0.031 0.000 0.884 450 D CB 0.039 40.827 40.800 -0.020 0.000 1.001 450 D HN 0.260 nan 8.370 nan 0.000 0.506 451 K N 1.645 122.014 120.400 -0.051 0.000 2.307 451 K HA 0.397 4.707 4.320 -0.016 0.000 0.263 451 K C -2.562 173.969 176.600 -0.114 0.000 0.973 451 K CA -2.169 54.082 56.287 -0.060 0.000 0.846 451 K CB 1.437 33.915 32.500 -0.037 0.000 1.100 451 K HN -0.047 nan 8.250 nan 0.000 0.438 452 P HA -0.140 nan 4.420 nan 0.000 0.265 452 P C -0.496 176.491 177.300 -0.522 0.000 1.151 452 P CA 0.573 63.479 63.100 -0.324 0.000 0.755 452 P CB 0.430 31.968 31.700 -0.269 0.000 0.756 453 L N 3.502 124.352 121.223 -0.621 0.000 2.342 453 L HA 0.482 4.812 4.340 -0.016 0.000 0.271 453 L C -0.322 176.119 176.870 -0.715 0.000 1.008 453 L CA -0.592 53.930 54.840 -0.530 0.000 0.818 453 L CB 1.342 43.247 42.059 -0.257 0.000 1.296 453 L HN 0.404 nan 8.230 nan 0.000 0.427 454 Y N -0.324 119.949 120.300 -0.045 0.000 2.576 454 Y HA 0.660 5.200 4.550 -0.016 0.000 0.346 454 Y C 0.876 176.752 175.900 -0.039 0.000 1.018 454 Y CA 0.005 58.082 58.100 -0.038 0.000 1.050 454 Y CB 1.500 39.947 38.460 -0.021 0.000 1.280 454 Y HN 0.824 nan 8.280 nan 0.000 0.474 455 G N 1.476 110.371 108.800 0.159 0.000 2.582 455 G HA2 -0.392 3.559 3.960 -0.016 0.000 0.288 455 G HA3 -0.392 3.559 3.960 -0.016 0.000 0.288 455 G C 0.612 175.552 174.900 0.066 0.000 1.247 455 G CA 0.676 45.839 45.100 0.105 0.000 0.972 455 G HN 0.701 nan 8.290 nan 0.000 0.557 456 N N 1.711 120.471 118.700 0.101 0.000 2.550 456 N HA 0.057 4.788 4.740 -0.016 0.000 0.186 456 N C 1.402 176.974 175.510 0.102 0.000 1.110 456 N CA 1.303 54.462 53.050 0.181 0.000 0.912 456 N CB -0.135 38.450 38.487 0.164 0.000 0.968 456 N HN 0.499 nan 8.380 nan 0.000 0.448 457 D N 0.213 120.617 120.400 0.007 0.000 2.317 457 D HA -0.009 4.621 4.640 -0.016 0.000 0.211 457 D C 1.582 177.823 176.300 -0.099 0.000 0.966 457 D CA 0.305 54.297 54.000 -0.014 0.000 0.876 457 D CB -0.016 40.774 40.800 -0.016 0.000 0.927 457 D HN 0.280 nan 8.370 nan 0.000 0.519 458 R N -0.327 120.004 120.500 -0.282 0.000 2.200 458 R HA -0.040 4.290 4.340 -0.016 0.000 0.234 458 R C 0.038 176.033 176.300 -0.508 0.000 1.127 458 R CA 0.641 56.458 56.100 -0.471 0.000 0.989 458 R CB -0.035 29.777 30.300 -0.814 0.000 0.869 458 R HN 0.116 nan 8.270 nan 0.000 0.459 459 F N 0.258 120.209 119.950 0.002 0.000 2.508 459 F HA 0.317 4.835 4.527 -0.015 0.000 0.325 459 F C 0.285 176.072 175.800 -0.023 0.000 1.090 459 F CA -1.385 56.568 58.000 -0.079 0.000 0.945 459 F CB 1.498 40.413 39.000 -0.141 0.000 1.156 459 F HN -0.059 nan 8.300 nan 0.000 0.463 460 E N 0.621 120.915 120.200 0.156 0.000 2.450 460 E HA 0.882 5.223 4.350 -0.016 0.000 0.272 460 E C -0.642 175.840 176.600 -0.197 0.000 0.967 460 E CA -1.457 55.002 56.400 0.099 0.000 0.818 460 E CB 2.534 32.395 29.700 0.268 0.000 1.401 460 E HN 0.955 nan 8.360 nan 0.000 0.450 461 G N -0.580 107.818 108.800 -0.670 0.000 2.375 461 G HA2 -0.186 3.764 3.960 -0.016 0.000 0.663 461 G HA3 -0.186 3.764 3.960 -0.016 0.000 0.663 461 G C -0.436 173.647 174.900 -1.362 0.000 1.391 461 G CA -0.303 43.865 45.100 -1.554 0.000 0.949 461 G HN 0.667 nan 8.290 nan 0.000 0.646 462 Y N 0.028 119.255 120.300 -1.788 0.000 2.096 462 Y HA -0.282 4.258 4.550 -0.017 0.000 0.278 462 Y C 3.001 178.703 175.900 -0.329 0.000 1.192 462 Y CA 3.330 60.960 58.100 -0.783 0.000 1.143 462 Y CB -0.421 37.852 38.460 -0.312 0.000 0.963 462 Y HN 0.638 nan 8.280 nan 0.000 0.505 463 C N -0.381 118.892 119.300 -0.044 0.000 2.450 463 C HA -0.111 4.340 4.460 -0.016 0.000 0.279 463 C C 2.667 177.525 174.990 -0.218 0.000 1.335 463 C CA 0.447 59.407 59.018 -0.096 0.000 1.749 463 C CB -1.313 26.411 27.740 -0.026 0.000 1.963 463 C HN 0.596 nan 8.230 nan 0.000 0.501 464 I N 1.653 122.093 120.570 -0.217 0.000 2.163 464 I HA -0.157 4.003 4.170 -0.016 0.000 0.243 464 I C 2.099 178.154 176.117 -0.105 0.000 1.085 464 I CA 1.803 63.018 61.300 -0.142 0.000 1.347 464 I CB -1.615 36.340 38.000 -0.076 0.000 1.044 464 I HN 0.304 nan 8.210 nan 0.000 0.408 465 D N 0.776 121.111 120.400 -0.107 0.000 2.092 465 D HA -0.186 4.444 4.640 -0.016 0.000 0.193 465 D C 2.190 178.397 176.300 -0.155 0.000 0.994 465 D CA 1.020 54.989 54.000 -0.052 0.000 0.828 465 D CB -0.434 40.399 40.800 0.055 0.000 0.963 465 D HN 0.224 nan 8.370 nan 0.000 0.450 466 L N 0.378 121.423 121.223 -0.295 0.000 2.012 466 L HA -0.125 4.205 4.340 -0.016 0.000 0.210 466 L C 2.073 178.805 176.870 -0.230 0.000 1.073 466 L CA 1.363 56.011 54.840 -0.319 0.000 0.748 466 L CB -0.715 41.050 42.059 -0.490 0.000 0.891 466 L HN 0.041 nan 8.230 nan 0.000 0.431 467 L N 0.166 121.241 121.223 -0.247 0.000 2.013 467 L HA -0.254 4.077 4.340 -0.016 0.000 0.212 467 L C 2.765 179.477 176.870 -0.263 0.000 1.073 467 L CA 2.303 56.970 54.840 -0.288 0.000 0.753 467 L CB -0.962 40.850 42.059 -0.412 0.000 0.890 467 L HN 0.460 nan 8.230 nan 0.000 0.432 468 R N -0.694 119.719 120.500 -0.145 0.000 2.083 468 R HA -0.176 4.154 4.340 -0.016 0.000 0.237 468 R C 2.136 178.390 176.300 -0.077 0.000 1.137 468 R CA 1.778 57.862 56.100 -0.027 0.000 0.951 468 R CB -0.234 30.087 30.300 0.036 0.000 0.851 468 R HN 0.500 nan 8.270 nan 0.000 0.434 469 E N 0.604 120.751 120.200 -0.088 0.000 2.077 469 E HA -0.203 4.138 4.350 -0.016 0.000 0.193 469 E C 2.173 178.721 176.600 -0.087 0.000 0.989 469 E CA 1.320 57.675 56.400 -0.076 0.000 0.800 469 E CB -0.164 29.494 29.700 -0.069 0.000 0.746 469 E HN 0.433 nan 8.360 nan 0.000 0.452 470 L N 0.677 121.846 121.223 -0.089 0.000 2.017 470 L HA -0.171 4.160 4.340 -0.016 0.000 0.208 470 L C 2.775 179.493 176.870 -0.253 0.000 1.073 470 L CA 1.000 55.821 54.840 -0.031 0.000 0.745 470 L CB -0.634 41.492 42.059 0.111 0.000 0.894 470 L HN 0.092 nan 8.230 nan 0.000 0.432 471 S N -0.594 114.782 115.700 -0.539 0.000 2.378 471 S HA -0.273 4.188 4.470 -0.016 0.000 0.229 471 S C 2.013 176.286 174.600 -0.544 0.000 1.052 471 S CA 2.370 59.962 58.200 -1.014 0.000 1.084 471 S CB -0.290 62.721 63.200 -0.315 0.000 0.950 471 S HN 0.453 nan 8.310 nan 0.000 0.440 472 T N 2.603 117.007 114.554 -0.250 0.000 2.614 472 T HA 0.003 4.343 4.350 -0.016 0.000 0.263 472 T C 1.782 176.423 174.700 -0.099 0.000 1.055 472 T CA 1.711 63.729 62.100 -0.136 0.000 1.162 472 T CB -0.504 68.320 68.868 -0.073 0.000 0.863 472 T HN 0.452 nan 8.240 nan 0.000 0.414 473 I N 0.750 121.280 120.570 -0.066 0.000 2.315 473 I HA -0.143 4.018 4.170 -0.016 0.000 0.251 473 I C 1.800 177.933 176.117 0.027 0.000 1.125 473 I CA 1.417 62.712 61.300 -0.008 0.000 1.392 473 I CB -0.401 37.609 38.000 0.016 0.000 1.065 473 I HN 0.232 nan 8.210 nan 0.000 0.424 474 L N 0.109 121.359 121.223 0.044 0.000 2.693 474 L HA 0.325 4.655 4.340 -0.016 0.000 0.235 474 L C 1.071 178.046 176.870 0.174 0.000 1.127 474 L CA 0.025 54.969 54.840 0.174 0.000 0.914 474 L CB 0.045 42.347 42.059 0.404 0.000 1.193 474 L HN 0.348 nan 8.230 nan 0.000 0.502 475 G N 2.068 110.878 108.800 0.017 0.000 2.374 475 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.289 475 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.289 475 G C -0.318 174.665 174.900 0.138 0.000 1.004 475 G CA 0.397 45.508 45.100 0.019 0.000 1.292 475 G HN 0.375 nan 8.290 nan 0.000 0.502 476 F N -0.526 119.492 119.950 0.113 0.000 2.588 476 F HA 0.908 5.426 4.527 -0.016 0.000 0.314 476 F C 0.192 176.066 175.800 0.124 0.000 1.069 476 F CA -1.121 56.948 58.000 0.116 0.000 0.931 476 F CB 1.145 40.214 39.000 0.114 0.000 1.260 476 F HN 0.414 nan 8.300 nan 0.000 0.465 477 T N 0.064 114.810 114.554 0.320 0.000 2.943 477 T HA 0.752 5.093 4.350 -0.016 0.000 0.284 477 T C -1.232 173.670 174.700 0.336 0.000 1.015 477 T CA -0.498 61.697 62.100 0.159 0.000 1.042 477 T CB 1.513 70.398 68.868 0.029 0.000 1.055 477 T HN 1.060 nan 8.240 nan 0.000 0.500 478 Y N -1.531 118.868 120.300 0.165 0.000 2.552 478 Y HA 0.697 5.238 4.550 -0.015 0.000 0.337 478 Y C -0.974 174.971 175.900 0.074 0.000 1.094 478 Y CA -1.308 56.874 58.100 0.138 0.000 1.028 478 Y CB 1.440 40.040 38.460 0.233 0.000 1.321 478 Y HN 0.869 nan 8.280 nan 0.000 0.456 479 E N 4.163 124.485 120.200 0.204 0.000 2.145 479 E HA 0.478 4.818 4.350 -0.016 0.000 0.270 479 E C -1.270 175.441 176.600 0.185 0.000 0.906 479 E CA -0.756 55.733 56.400 0.147 0.000 0.761 479 E CB 1.108 30.854 29.700 0.077 0.000 1.116 479 E HN 0.802 nan 8.360 nan 0.000 0.408 480 I N 4.760 125.464 120.570 0.223 0.000 2.416 480 I HA 0.255 4.415 4.170 -0.016 0.000 0.288 480 I C 0.366 176.534 176.117 0.085 0.000 1.051 480 I CA -0.103 61.271 61.300 0.122 0.000 1.375 480 I CB 0.707 38.776 38.000 0.114 0.000 1.407 480 I HN 0.369 nan 8.210 nan 0.000 0.516 481 R N 6.231 126.721 120.500 -0.018 0.000 2.561 481 R HA 0.544 4.874 4.340 -0.016 0.000 0.297 481 R C -1.082 175.159 176.300 -0.098 0.000 0.969 481 R CA -0.939 55.157 56.100 -0.006 0.000 0.879 481 R CB 2.192 32.495 30.300 0.004 0.000 1.178 481 R HN 0.531 nan 8.270 nan 0.000 0.445 482 L N 3.088 124.270 121.223 -0.068 0.000 2.410 482 L HA 0.127 4.457 4.340 -0.016 0.000 0.273 482 L C 0.656 177.487 176.870 -0.064 0.000 1.144 482 L CA -0.295 54.480 54.840 -0.108 0.000 0.863 482 L CB 1.065 43.109 42.059 -0.024 0.000 1.140 482 L HN 0.370 nan 8.230 nan 0.000 0.463 483 V N 4.823 124.674 119.914 -0.106 0.000 2.644 483 V HA -0.126 3.985 4.120 -0.016 0.000 0.305 483 V C 1.348 177.424 176.094 -0.031 0.000 1.053 483 V CA 0.707 62.961 62.300 -0.077 0.000 1.186 483 V CB 0.966 32.719 31.823 -0.117 0.000 0.895 483 V HN 0.974 nan 8.190 nan 0.000 0.490 484 E N 3.151 123.347 120.200 -0.007 0.000 2.072 484 E HA -0.157 4.184 4.350 -0.016 0.000 0.190 484 E C 1.463 178.078 176.600 0.024 0.000 0.982 484 E CA 1.360 57.770 56.400 0.017 0.000 0.803 484 E CB 0.072 29.785 29.700 0.022 0.000 0.755 484 E HN 1.062 nan 8.360 nan 0.000 0.453 485 D N -1.005 119.409 120.400 0.023 0.000 2.312 485 D HA -0.024 4.606 4.640 -0.016 0.000 0.211 485 D C 1.224 177.548 176.300 0.041 0.000 0.964 485 D CA 0.986 55.007 54.000 0.035 0.000 0.877 485 D CB -0.136 40.689 40.800 0.041 0.000 0.924 485 D HN 0.303 nan 8.370 nan 0.000 0.515 486 G N -0.038 108.777 108.800 0.025 0.000 2.137 486 G HA2 -0.269 3.681 3.960 -0.016 0.000 0.237 486 G HA3 -0.269 3.681 3.960 -0.016 0.000 0.237 486 G C -0.055 174.882 174.900 0.061 0.000 1.002 486 G CA 0.218 45.337 45.100 0.030 0.000 0.702 486 G HN 0.499 nan 8.290 nan 0.000 0.515 487 K N -1.444 118.989 120.400 0.055 0.000 2.328 487 K HA 0.604 4.914 4.320 -0.016 0.000 0.246 487 K C 0.496 177.164 176.600 0.114 0.000 0.955 487 K CA -1.105 55.267 56.287 0.142 0.000 0.817 487 K CB 1.380 33.962 32.500 0.138 0.000 1.208 487 K HN -0.042 nan 8.250 nan 0.000 0.432 488 Y N 0.544 120.873 120.300 0.049 0.000 2.114 488 Y HA 0.072 4.612 4.550 -0.017 0.000 0.284 488 Y C 1.248 177.203 175.900 0.092 0.000 1.119 488 Y CA 1.076 59.204 58.100 0.047 0.000 1.108 488 Y CB 0.343 38.828 38.460 0.040 0.000 0.995 488 Y HN 0.783 nan 8.280 nan 0.000 0.491 489 G N -0.995 108.002 108.800 0.328 0.000 1.843 489 G HA2 0.543 4.494 3.960 -0.016 0.000 0.278 489 G HA3 0.543 4.494 3.960 -0.016 0.000 0.278 489 G C -1.786 173.387 174.900 0.456 0.000 1.708 489 G CA -0.186 45.136 45.100 0.369 0.000 0.918 489 G HN 0.396 nan 8.290 nan 0.000 0.661 490 A N 1.941 124.968 122.820 0.346 0.000 2.539 490 A HA 0.922 5.233 4.320 -0.016 0.000 0.296 490 A C -0.506 176.833 177.584 -0.409 0.000 1.073 490 A CA -0.718 51.333 52.037 0.024 0.000 0.700 490 A CB 2.127 21.131 19.000 0.007 0.000 1.296 490 A HN 1.109 nan 8.150 nan 0.000 0.405 491 Q N 1.149 120.403 119.800 -0.910 0.000 2.307 491 Q HA 0.381 4.712 4.340 -0.016 0.000 0.262 491 Q C -1.238 174.451 176.000 -0.518 0.000 0.961 491 Q CA -0.583 54.531 55.803 -1.148 0.000 0.882 491 Q CB 1.354 29.086 28.738 -1.677 0.000 1.264 491 Q HN 0.658 nan 8.270 nan 0.000 0.446 492 D N 3.376 123.559 120.400 -0.362 0.000 2.343 492 D HA -0.007 4.624 4.640 -0.016 0.000 0.255 492 D C 0.230 176.431 176.300 -0.165 0.000 1.187 492 D CA 0.126 54.012 54.000 -0.190 0.000 0.875 492 D CB 1.010 41.739 40.800 -0.119 0.000 1.136 492 D HN 0.669 nan 8.370 nan 0.000 0.469 493 D N 2.932 123.263 120.400 -0.116 0.000 2.126 493 D HA -0.183 4.447 4.640 -0.016 0.000 0.190 493 D C 1.991 178.255 176.300 -0.061 0.000 1.001 493 D CA 1.883 55.833 54.000 -0.083 0.000 0.841 493 D CB 0.019 40.795 40.800 -0.039 0.000 0.949 493 D HN 0.440 nan 8.370 nan 0.000 0.446 494 V N 2.290 122.178 119.914 -0.043 0.000 2.214 494 V HA -0.294 3.817 4.120 -0.016 0.000 0.244 494 V C 2.100 178.175 176.094 -0.031 0.000 1.045 494 V CA 2.331 64.614 62.300 -0.028 0.000 0.993 494 V CB -1.152 30.660 31.823 -0.018 0.000 0.633 494 V HN 0.101 nan 8.190 nan 0.000 0.449 495 N N 2.046 120.724 118.700 -0.035 0.000 2.171 495 N HA 0.114 4.845 4.740 -0.016 0.000 0.184 495 N C 1.632 177.119 175.510 -0.038 0.000 1.021 495 N CA 1.802 54.834 53.050 -0.029 0.000 0.854 495 N CB -0.853 37.620 38.487 -0.022 0.000 0.994 495 N HN 1.359 nan 8.380 nan 0.000 0.426 496 G N -1.113 107.641 108.800 -0.078 0.000 2.134 496 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.209 496 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.209 496 G C -0.574 174.254 174.900 -0.120 0.000 0.993 496 G CA -0.197 44.839 45.100 -0.107 0.000 0.669 496 G HN 0.375 nan 8.290 nan 0.000 0.519 497 Q N -0.944 118.790 119.800 -0.111 0.000 2.259 497 Q HA 0.510 4.841 4.340 -0.016 0.000 0.246 497 Q C -0.164 175.761 176.000 -0.124 0.000 0.920 497 Q CA -0.121 55.661 55.803 -0.035 0.000 0.895 497 Q CB 1.159 29.897 28.738 0.001 0.000 1.220 497 Q HN 0.406 nan 8.270 nan 0.000 0.439 498 W N 1.943 123.245 121.300 0.002 0.000 2.516 498 W HA 0.237 4.886 4.660 -0.018 0.000 0.343 498 W C 0.561 177.086 176.519 0.009 0.000 1.094 498 W CA -0.198 57.150 57.345 0.005 0.000 1.250 498 W CB 0.891 30.350 29.460 -0.001 0.000 1.308 498 W HN 0.645 nan 8.180 nan 0.000 0.588 499 N N 0.504 119.383 118.700 0.298 0.000 2.701 499 N HA 0.770 5.501 4.740 -0.016 0.000 0.290 499 N C 0.351 175.969 175.510 0.179 0.000 1.338 499 N CA -0.007 53.151 53.050 0.180 0.000 0.799 499 N CB 0.446 39.000 38.487 0.112 0.000 1.491 499 N HN 0.751 nan 8.380 nan 0.000 0.540 500 G N -0.314 108.549 108.800 0.106 0.000 2.601 500 G HA2 -0.320 3.630 3.960 -0.016 0.000 0.261 500 G HA3 -0.320 3.630 3.960 -0.016 0.000 0.261 500 G C 0.739 175.651 174.900 0.020 0.000 1.289 500 G CA 0.582 45.720 45.100 0.064 0.000 0.920 500 G HN 0.683 nan 8.290 nan 0.000 0.571 501 M N -0.730 118.847 119.600 -0.038 0.000 2.149 501 M HA -0.133 4.338 4.480 -0.016 0.000 0.261 501 M C 2.807 179.061 176.300 -0.078 0.000 1.064 501 M CA 2.158 57.404 55.300 -0.089 0.000 1.102 501 M CB -0.585 31.919 32.600 -0.162 0.000 1.369 501 M HN 0.380 nan 8.290 nan 0.000 0.408 502 V N 0.083 119.971 119.914 -0.043 0.000 2.343 502 V HA -0.282 3.828 4.120 -0.016 0.000 0.247 502 V C 2.433 178.448 176.094 -0.131 0.000 1.051 502 V CA 1.986 64.204 62.300 -0.138 0.000 1.036 502 V CB -0.736 30.981 31.823 -0.176 0.000 0.654 502 V HN 0.422 nan 8.190 nan 0.000 0.451 503 R N 0.892 121.397 120.500 0.008 0.000 2.080 503 R HA -0.177 4.153 4.340 -0.016 0.000 0.236 503 R C 2.177 178.471 176.300 -0.010 0.000 1.137 503 R CA 1.981 58.106 56.100 0.042 0.000 0.943 503 R CB -0.831 29.540 30.300 0.119 0.000 0.846 503 R HN 0.589 nan 8.270 nan 0.000 0.431 504 E N 0.304 120.492 120.200 -0.019 0.000 2.147 504 E HA -0.236 4.105 4.350 -0.016 0.000 0.199 504 E C 2.087 178.661 176.600 -0.043 0.000 1.005 504 E CA 1.645 58.027 56.400 -0.030 0.000 0.810 504 E CB -0.273 29.399 29.700 -0.047 0.000 0.736 504 E HN 0.400 nan 8.360 nan 0.000 0.460 505 L N 0.436 121.608 121.223 -0.086 0.000 2.027 505 L HA -0.157 4.173 4.340 -0.016 0.000 0.206 505 L C 2.596 179.445 176.870 -0.035 0.000 1.074 505 L CA 0.797 55.573 54.840 -0.107 0.000 0.745 505 L CB -0.356 41.589 42.059 -0.191 0.000 0.898 505 L HN 0.108 nan 8.230 nan 0.000 0.433 506 I N 0.079 120.606 120.570 -0.070 0.000 2.208 506 I HA -0.313 3.847 4.170 -0.016 0.000 0.245 506 I C 1.510 177.644 176.117 0.029 0.000 1.097 506 I CA 1.320 62.594 61.300 -0.042 0.000 1.363 506 I CB -0.306 37.627 38.000 -0.112 0.000 1.051 506 I HN 0.254 nan 8.210 nan 0.000 0.413 507 D N -0.495 119.918 120.400 0.022 0.000 2.349 507 D HA -0.039 4.592 4.640 -0.016 0.000 0.224 507 D C 0.438 176.790 176.300 0.086 0.000 1.029 507 D CA 0.439 54.443 54.000 0.005 0.000 0.879 507 D CB -0.333 40.471 40.800 0.006 0.000 0.906 507 D HN 0.404 nan 8.370 nan 0.000 0.528 508 H N -1.013 118.021 119.070 -0.059 0.000 2.861 508 H HA -0.169 4.377 4.556 -0.017 0.000 0.289 508 H C 0.920 176.219 175.328 -0.049 0.000 1.176 508 H CA 0.435 56.450 56.048 -0.056 0.000 1.146 508 H CB -0.512 29.225 29.762 -0.042 0.000 1.330 508 H HN 0.181 nan 8.280 nan 0.000 0.379 509 K N -0.099 120.336 120.400 0.057 0.000 2.418 509 K HA 0.341 4.652 4.320 -0.016 0.000 0.195 509 K C 0.913 177.501 176.600 -0.021 0.000 1.035 509 K CA 0.878 57.173 56.287 0.015 0.000 1.003 509 K CB 0.791 33.295 32.500 0.007 0.000 0.793 509 K HN 0.331 nan 8.250 nan 0.000 0.494 510 A N 0.610 123.400 122.820 -0.050 0.000 2.572 510 A HA 0.365 4.675 4.320 -0.016 0.000 0.295 510 A C -0.590 176.907 177.584 -0.145 0.000 1.072 510 A CA -0.714 51.267 52.037 -0.093 0.000 0.691 510 A CB 1.291 20.230 19.000 -0.101 0.000 1.291 510 A HN -0.092 nan 8.150 nan 0.000 0.404 511 D N -0.058 120.230 120.400 -0.187 0.000 2.324 511 D HA 0.224 4.855 4.640 -0.016 0.000 0.212 511 D C 0.042 176.169 176.300 -0.289 0.000 0.984 511 D CA 1.188 55.034 54.000 -0.257 0.000 0.885 511 D CB 0.364 40.974 40.800 -0.317 0.000 0.996 511 D HN 0.419 nan 8.370 nan 0.000 0.505 512 L N 0.101 121.161 121.223 -0.272 0.000 2.445 512 L HA 0.603 4.933 4.340 -0.016 0.000 0.262 512 L C -1.108 175.642 176.870 -0.200 0.000 0.974 512 L CA -1.081 53.605 54.840 -0.256 0.000 0.822 512 L CB 2.571 44.434 42.059 -0.326 0.000 1.339 512 L HN -0.249 nan 8.230 nan 0.000 0.409 513 A N 2.599 125.319 122.820 -0.168 0.000 2.267 513 A HA 0.728 5.038 4.320 -0.016 0.000 0.315 513 A C -0.762 176.767 177.584 -0.092 0.000 1.297 513 A CA -0.441 51.509 52.037 -0.145 0.000 0.865 513 A CB 1.019 19.935 19.000 -0.142 0.000 1.165 513 A HN 0.365 nan 8.150 nan 0.000 0.513 514 V N 2.405 122.245 119.914 -0.123 0.000 2.293 514 V HA 0.730 4.840 4.120 -0.016 0.000 0.275 514 V C 0.385 176.417 176.094 -0.104 0.000 1.021 514 V CA 0.490 62.738 62.300 -0.086 0.000 0.815 514 V CB 0.176 31.905 31.823 -0.157 0.000 1.025 514 V HN 1.312 nan 8.190 nan 0.000 0.448 515 A N 6.342 129.146 122.820 -0.026 0.000 2.515 515 A HA 0.893 5.204 4.320 -0.016 0.000 0.299 515 A C -3.001 174.499 177.584 -0.139 0.000 1.179 515 A CA -1.142 50.828 52.037 -0.112 0.000 0.656 515 A CB 1.425 20.280 19.000 -0.241 0.000 1.306 515 A HN 0.446 nan 8.150 nan 0.000 0.459 516 P HA 0.303 nan 4.420 nan 0.000 0.228 516 P C -0.661 176.128 177.300 -0.852 0.000 1.748 516 P CA 0.015 62.335 63.100 -1.299 0.000 0.909 516 P CB -0.477 30.212 31.700 -1.686 0.000 1.882 517 L N 0.861 121.932 121.223 -0.253 0.000 2.313 517 L HA 0.490 4.821 4.340 -0.016 0.000 0.282 517 L C 0.228 177.182 176.870 0.139 0.000 1.092 517 L CA -0.708 54.199 54.840 0.112 0.000 0.831 517 L CB 0.111 42.306 42.059 0.228 0.000 1.159 517 L HN 0.096 nan 8.230 nan 0.000 0.442 518 A N 6.396 129.308 122.820 0.155 0.000 2.409 518 A HA 0.402 4.713 4.320 -0.016 0.000 0.262 518 A C 0.119 177.533 177.584 -0.284 0.000 1.113 518 A CA -0.383 51.686 52.037 0.053 0.000 0.790 518 A CB -0.325 18.703 19.000 0.047 0.000 1.046 518 A HN 0.733 nan 8.150 nan 0.000 0.496 519 I N 3.624 123.848 120.570 -0.578 0.000 2.389 519 I HA 0.137 4.298 4.170 -0.016 0.000 0.295 519 I C 0.854 176.740 176.117 -0.385 0.000 1.117 519 I CA 0.297 61.018 61.300 -0.964 0.000 1.317 519 I CB -0.137 37.384 38.000 -0.798 0.000 1.431 519 I HN 0.737 nan 8.210 nan 0.000 0.521 520 T N 1.903 116.334 114.554 -0.205 0.000 2.912 520 T HA 0.292 4.632 4.350 -0.016 0.000 0.288 520 T C 0.705 175.467 174.700 0.103 0.000 1.030 520 T CA -0.718 61.389 62.100 0.012 0.000 1.020 520 T CB 1.474 70.378 68.868 0.060 0.000 1.056 520 T HN 0.508 nan 8.240 nan 0.000 0.480 521 Y N 2.602 122.923 120.300 0.034 0.000 2.373 521 Y HA 0.107 4.654 4.550 -0.005 0.000 0.293 521 Y C 2.089 178.051 175.900 0.104 0.000 1.129 521 Y CA 0.949 59.083 58.100 0.057 0.000 1.226 521 Y CB -1.149 37.329 38.460 0.031 0.000 1.000 521 Y HN 0.442 nan 8.280 nan 0.000 0.549 522 V N 0.242 119.809 119.914 -0.577 0.000 2.594 522 V HA -0.161 3.949 4.120 -0.016 0.000 0.253 522 V C 2.230 178.349 176.094 0.042 0.000 1.069 522 V CA 1.922 64.013 62.300 -0.349 0.000 1.082 522 V CB -0.638 31.073 31.823 -0.186 0.000 0.680 522 V HN 0.399 nan 8.190 nan 0.000 0.469 523 R N -0.377 120.175 120.500 0.087 0.000 2.080 523 R HA 0.072 4.402 4.340 -0.016 0.000 0.222 523 R C 2.435 178.774 176.300 0.064 0.000 1.107 523 R CA 1.073 57.210 56.100 0.062 0.000 0.980 523 R CB -0.275 30.184 30.300 0.265 0.000 0.879 523 R HN 0.499 nan 8.270 nan 0.000 0.439 524 E N 0.963 121.282 120.200 0.198 0.000 2.331 524 E HA -0.195 4.146 4.350 -0.016 0.000 0.199 524 E C 1.236 177.868 176.600 0.053 0.000 1.008 524 E CA 1.105 57.612 56.400 0.179 0.000 0.843 524 E CB 0.106 29.933 29.700 0.211 0.000 0.761 524 E HN 0.276 nan 8.360 nan 0.000 0.507 525 K N 0.099 120.512 120.400 0.020 0.000 2.486 525 K HA -0.045 4.266 4.320 -0.016 0.000 0.194 525 K C 1.928 178.499 176.600 -0.047 0.000 1.033 525 K CA 0.657 56.951 56.287 0.013 0.000 1.004 525 K CB 0.449 32.974 32.500 0.041 0.000 0.798 525 K HN 0.067 nan 8.250 nan 0.000 0.495 526 V N -2.372 117.444 119.914 -0.163 0.000 3.431 526 V HA 0.289 4.399 4.120 -0.016 0.000 0.255 526 V C 0.498 176.419 176.094 -0.290 0.000 1.403 526 V CA -0.418 61.719 62.300 -0.271 0.000 1.101 526 V CB -0.159 31.323 31.823 -0.568 0.000 0.891 526 V HN 0.122 nan 8.190 nan 0.000 0.446 527 I N -2.070 118.308 120.570 -0.320 0.000 3.206 527 I HA 0.782 4.943 4.170 -0.016 0.000 0.313 527 I C -1.111 174.825 176.117 -0.300 0.000 1.103 527 I CA -0.827 60.267 61.300 -0.344 0.000 0.985 527 I CB 1.886 39.584 38.000 -0.503 0.000 1.240 527 I HN -0.151 nan 8.210 nan 0.000 0.464 528 D N 0.827 121.044 120.400 -0.305 0.000 2.326 528 D HA 0.612 5.242 4.640 -0.016 0.000 0.251 528 D C -1.384 174.707 176.300 -0.349 0.000 1.023 528 D CA 0.203 54.085 54.000 -0.196 0.000 0.966 528 D CB 1.774 42.518 40.800 -0.094 0.000 1.156 528 D HN 0.346 nan 8.370 nan 0.000 0.494 529 F N -0.008 119.933 119.950 -0.014 0.000 2.569 529 F HA 0.215 4.732 4.527 -0.017 0.000 0.312 529 F C 0.624 176.437 175.800 0.021 0.000 1.109 529 F CA -0.942 57.059 58.000 0.001 0.000 0.919 529 F CB 1.573 40.571 39.000 -0.003 0.000 1.211 529 F HN 0.138 nan 8.300 nan 0.000 0.446 530 S N 2.670 118.519 115.700 0.249 0.000 2.576 530 S HA 0.239 4.699 4.470 -0.016 0.000 0.272 530 S C 0.076 174.775 174.600 0.165 0.000 1.352 530 S CA -0.910 57.402 58.200 0.188 0.000 1.021 530 S CB 0.467 63.791 63.200 0.206 0.000 0.887 530 S HN 0.501 nan 8.310 nan 0.000 0.542 531 K N 1.376 121.845 120.400 0.115 0.000 2.455 531 K HA 0.135 4.446 4.320 -0.016 0.000 0.269 531 K C -2.486 174.150 176.600 0.061 0.000 0.972 531 K CA -0.990 55.338 56.287 0.068 0.000 0.938 531 K CB -0.674 31.861 32.500 0.059 0.000 0.931 531 K HN 0.485 nan 8.250 nan 0.000 0.507 532 P HA 0.012 nan 4.420 nan 0.000 0.271 532 P C 0.058 177.355 177.300 -0.005 0.000 1.216 532 P CA -0.071 62.955 63.100 -0.123 0.000 0.771 532 P CB 0.126 31.721 31.700 -0.175 0.000 0.864 533 F N 0.663 120.682 119.950 0.115 0.000 2.776 533 F HA 0.492 5.012 4.527 -0.013 0.000 0.300 533 F C 0.453 176.342 175.800 0.148 0.000 1.116 533 F CA -0.157 57.933 58.000 0.151 0.000 1.375 533 F CB -0.028 39.100 39.000 0.213 0.000 1.109 533 F HN 0.096 nan 8.300 nan 0.000 0.585 534 M N 1.481 121.015 119.600 -0.110 0.000 2.371 534 M HA 0.390 4.860 4.480 -0.016 0.000 0.287 534 M C -1.232 174.904 176.300 -0.274 0.000 1.149 534 M CA -0.534 54.709 55.300 -0.094 0.000 0.929 534 M CB 2.136 34.725 32.600 -0.018 0.000 1.683 534 M HN 0.132 nan 8.290 nan 0.000 0.470 535 T N 3.515 117.940 114.554 -0.215 0.000 2.794 535 T HA 0.767 5.108 4.350 -0.016 0.000 0.280 535 T C -0.295 174.237 174.700 -0.281 0.000 0.987 535 T CA -0.718 61.227 62.100 -0.259 0.000 0.993 535 T CB 0.793 69.557 68.868 -0.174 0.000 0.939 535 T HN 0.715 nan 8.240 nan 0.000 0.449 536 L N 0.772 121.783 121.223 -0.352 0.000 2.532 536 L HA 1.095 5.425 4.340 -0.016 0.000 0.245 536 L C 0.110 176.824 176.870 -0.259 0.000 1.319 536 L CA -1.424 53.235 54.840 -0.303 0.000 1.365 536 L CB 0.729 42.550 42.059 -0.396 0.000 1.736 536 L HN 0.988 nan 8.230 nan 0.000 0.517 537 G N -0.334 108.322 108.800 -0.240 0.000 2.442 537 G HA2 0.443 4.394 3.960 -0.016 0.000 0.296 537 G HA3 0.443 4.394 3.960 -0.016 0.000 0.296 537 G C -1.508 173.254 174.900 -0.230 0.000 1.564 537 G CA -0.867 44.088 45.100 -0.241 0.000 0.828 537 G HN 0.593 nan 8.290 nan 0.000 0.571 538 I N 1.174 121.560 120.570 -0.306 0.000 2.692 538 I HA 0.445 4.606 4.170 -0.016 0.000 0.284 538 I C 0.885 176.874 176.117 -0.215 0.000 1.159 538 I CA 0.502 61.631 61.300 -0.285 0.000 1.423 538 I CB 1.378 39.118 38.000 -0.432 0.000 1.380 538 I HN 0.503 nan 8.210 nan 0.000 0.580 539 S N 5.492 121.102 115.700 -0.150 0.000 2.800 539 S HA 0.661 5.122 4.470 -0.016 0.000 0.293 539 S C -1.104 173.442 174.600 -0.091 0.000 1.209 539 S CA -0.671 57.468 58.200 -0.103 0.000 0.884 539 S CB 1.159 64.320 63.200 -0.064 0.000 1.244 539 S HN 0.398 nan 8.310 nan 0.000 0.540 540 I N 2.176 122.714 120.570 -0.052 0.000 2.474 540 I HA 0.511 4.672 4.170 -0.016 0.000 0.294 540 I C -1.205 174.938 176.117 0.043 0.000 1.005 540 I CA -0.790 60.484 61.300 -0.043 0.000 1.113 540 I CB 1.808 39.766 38.000 -0.069 0.000 1.289 540 I HN 0.402 nan 8.210 nan 0.000 0.436 541 L N 7.686 128.970 121.223 0.101 0.000 2.280 541 L HA 0.547 4.877 4.340 -0.016 0.000 0.287 541 L C -1.439 175.603 176.870 0.286 0.000 1.023 541 L CA -0.061 54.899 54.840 0.199 0.000 0.819 541 L CB 0.635 42.862 42.059 0.279 0.000 1.212 541 L HN 0.450 nan 8.230 nan 0.000 0.420 542 Y N 3.942 124.286 120.300 0.074 0.000 2.644 542 Y HA 0.616 5.157 4.550 -0.016 0.000 0.338 542 Y C -0.519 175.417 175.900 0.059 0.000 1.119 542 Y CA -1.461 56.677 58.100 0.063 0.000 1.060 542 Y CB 1.526 40.004 38.460 0.029 0.000 1.294 542 Y HN 0.747 nan 8.280 nan 0.000 0.472 543 R N 1.925 122.196 120.500 -0.383 0.000 2.649 543 R HA 0.501 4.831 4.340 -0.016 0.000 0.270 543 R C -0.655 175.495 176.300 -0.251 0.000 1.105 543 R CA -0.869 55.063 56.100 -0.281 0.000 1.193 543 R CB 0.862 30.976 30.300 -0.310 0.000 1.120 543 R HN 0.488 nan 8.270 nan 0.000 0.561 668 I N 1.754 122.382 120.570 0.097 0.000 2.752 668 I HA 0.083 4.244 4.170 -0.016 0.000 0.289 668 I C 0.693 176.844 176.117 0.056 0.000 1.197 668 I CA 1.047 62.384 61.300 0.062 0.000 1.432 668 I CB 0.506 38.541 38.000 0.059 0.000 1.359 668 I HN 0.144 nan 8.210 nan 0.000 0.571 669 D N 2.565 122.976 120.400 0.020 0.000 2.497 669 D HA 0.095 4.726 4.640 -0.016 0.000 0.256 669 D C -0.156 176.146 176.300 0.004 0.000 1.273 669 D CA 0.240 54.252 54.000 0.020 0.000 0.812 669 D CB 0.742 41.553 40.800 0.019 0.000 1.190 669 D HN 0.676 nan 8.370 nan 0.000 0.524 670 S N -1.795 113.896 115.700 -0.015 0.000 2.627 670 S HA 0.582 5.043 4.470 -0.016 0.000 0.268 670 S C 0.957 175.530 174.600 -0.044 0.000 1.130 670 S CA -0.224 57.966 58.200 -0.017 0.000 0.819 670 S CB 0.704 63.902 63.200 -0.005 0.000 1.100 670 S HN -0.039 nan 8.310 nan 0.000 0.465 671 A N 0.832 123.646 122.820 -0.010 0.000 1.940 671 A HA -0.074 4.236 4.320 -0.016 0.000 0.219 671 A C 1.698 179.257 177.584 -0.042 0.000 1.176 671 A CA 2.502 54.533 52.037 -0.009 0.000 0.631 671 A CB -1.526 17.590 19.000 0.193 0.000 0.814 671 A HN 0.967 nan 8.150 nan 0.000 0.446 672 D N -0.038 120.354 120.400 -0.013 0.000 2.104 672 D HA -0.167 4.463 4.640 -0.016 0.000 0.194 672 D C 1.234 177.503 176.300 -0.052 0.000 0.994 672 D CA 1.600 55.581 54.000 -0.032 0.000 0.830 672 D CB -0.217 40.566 40.800 -0.028 0.000 0.959 672 D HN 0.365 nan 8.370 nan 0.000 0.452 673 D N -0.315 120.053 120.400 -0.054 0.000 2.228 673 D HA -0.142 4.489 4.640 -0.016 0.000 0.203 673 D C 2.126 178.372 176.300 -0.089 0.000 0.988 673 D CA 0.435 54.403 54.000 -0.052 0.000 0.864 673 D CB -0.170 40.607 40.800 -0.039 0.000 0.928 673 D HN 0.341 nan 8.370 nan 0.000 0.469 674 L N 0.201 121.321 121.223 -0.171 0.000 2.068 674 L HA -0.050 4.281 4.340 -0.016 0.000 0.204 674 L C 2.448 179.186 176.870 -0.221 0.000 1.076 674 L CA 0.821 55.491 54.840 -0.284 0.000 0.753 674 L CB -0.269 41.446 42.059 -0.573 0.000 0.910 674 L HN -0.028 nan 8.230 nan 0.000 0.439 675 A N 1.194 123.895 122.820 -0.199 0.000 1.865 675 A HA -0.249 4.061 4.320 -0.016 0.000 0.217 675 A C 1.949 179.562 177.584 0.047 0.000 1.191 675 A CA 2.067 54.075 52.037 -0.048 0.000 0.623 675 A CB -0.597 18.404 19.000 0.001 0.000 0.826 675 A HN 0.522 nan 8.150 nan 0.000 0.444 676 K N -0.015 120.398 120.400 0.021 0.000 2.668 676 K HA 0.033 4.343 4.320 -0.016 0.000 0.204 676 K C 0.005 176.638 176.600 0.055 0.000 1.016 676 K CA 0.553 56.865 56.287 0.042 0.000 1.131 676 K CB -0.352 32.161 32.500 0.021 0.000 0.891 676 K HN 0.710 nan 8.250 nan 0.000 0.499 677 Q N -1.300 118.543 119.800 0.072 0.000 2.693 677 Q HA 0.338 4.669 4.340 -0.016 0.000 0.306 677 Q C 0.015 176.103 176.000 0.147 0.000 0.969 677 Q CA -0.788 55.067 55.803 0.087 0.000 0.757 677 Q CB 1.189 29.959 28.738 0.054 0.000 1.494 677 Q HN 0.041 nan 8.270 nan 0.000 0.459 678 T N -4.272 110.378 114.554 0.159 0.000 3.029 678 T HA 0.187 4.527 4.350 -0.016 0.000 0.256 678 T C 1.204 176.022 174.700 0.195 0.000 0.914 678 T CA 0.232 62.489 62.100 0.263 0.000 0.880 678 T CB -0.052 68.959 68.868 0.239 0.000 1.246 678 T HN 0.586 nan 8.240 nan 0.000 0.523 679 K N 1.923 122.398 120.400 0.125 0.000 1.977 679 K HA -0.020 4.291 4.320 -0.016 0.000 0.218 679 K C 0.371 177.043 176.600 0.121 0.000 1.051 679 K CA 1.211 57.563 56.287 0.108 0.000 0.953 679 K CB -0.624 31.929 32.500 0.088 0.000 0.727 679 K HN 0.429 nan 8.250 nan 0.000 0.445 680 I N 2.706 123.334 120.570 0.097 0.000 2.505 680 I HA -0.012 4.148 4.170 -0.016 0.000 0.287 680 I C 0.223 176.367 176.117 0.045 0.000 1.104 680 I CA 0.027 61.372 61.300 0.075 0.000 1.387 680 I CB 0.736 38.725 38.000 -0.019 0.000 1.404 680 I HN 0.323 nan 8.210 nan 0.000 0.528 681 E N 6.114 126.373 120.200 0.099 0.000 2.342 681 E HA 0.445 4.785 4.350 -0.016 0.000 0.257 681 E C -1.299 175.199 176.600 -0.171 0.000 1.150 681 E CA -0.397 56.035 56.400 0.053 0.000 0.926 681 E CB 1.174 31.053 29.700 0.300 0.000 1.074 681 E HN 0.529 nan 8.360 nan 0.000 0.449 682 Y N -2.594 117.549 120.300 -0.261 0.000 2.624 682 Y HA 0.717 5.258 4.550 -0.016 0.000 0.334 682 Y C -0.326 175.478 175.900 -0.159 0.000 1.155 682 Y CA -0.992 56.771 58.100 -0.561 0.000 1.046 682 Y CB 1.287 39.416 38.460 -0.550 0.000 1.316 682 Y HN 0.614 nan 8.280 nan 0.000 0.457 683 G N -0.058 108.797 108.800 0.092 0.000 2.554 683 G HA2 0.850 4.800 3.960 -0.016 0.000 0.306 683 G HA3 0.850 4.800 3.960 -0.016 0.000 0.306 683 G C -2.013 173.072 174.900 0.310 0.000 1.320 683 G CA -0.407 44.895 45.100 0.336 0.000 0.800 683 G HN 1.481 nan 8.290 nan 0.000 0.481 684 A N -1.441 121.578 122.820 0.331 0.000 2.588 684 A HA 0.777 5.087 4.320 -0.016 0.000 0.290 684 A C -0.894 176.893 177.584 0.340 0.000 1.136 684 A CA -0.458 51.666 52.037 0.145 0.000 0.681 684 A CB 1.032 20.010 19.000 -0.038 0.000 1.282 684 A HN 1.576 nan 8.150 nan 0.000 0.421 685 V N 1.804 121.867 119.914 0.248 0.000 2.485 685 V HA 0.116 4.227 4.120 -0.016 0.000 0.287 685 V C 0.812 177.003 176.094 0.162 0.000 1.022 685 V CA 0.181 62.624 62.300 0.240 0.000 1.067 685 V CB 0.542 32.461 31.823 0.161 0.000 0.967 685 V HN 0.872 nan 8.190 nan 0.000 0.479 686 E N 4.293 124.594 120.200 0.168 0.000 2.417 686 E HA -0.001 4.339 4.350 -0.016 0.000 0.261 686 E C 0.142 176.812 176.600 0.117 0.000 1.000 686 E CA 0.005 56.495 56.400 0.149 0.000 0.919 686 E CB 0.167 29.949 29.700 0.137 0.000 0.955 686 E HN 0.778 nan 8.360 nan 0.000 0.455 687 D N 1.797 122.260 120.400 0.105 0.000 3.090 687 D HA -0.137 4.493 4.640 -0.016 0.000 0.215 687 D C 0.037 176.385 176.300 0.079 0.000 1.140 687 D CA 1.221 55.270 54.000 0.081 0.000 0.937 687 D CB -1.411 39.441 40.800 0.086 0.000 1.108 687 D HN 0.552 nan 8.370 nan 0.000 0.420 688 G N -0.832 108.005 108.800 0.061 0.000 2.580 688 G HA2 0.523 4.474 3.960 -0.016 0.000 0.278 688 G HA3 0.523 4.474 3.960 -0.016 0.000 0.278 688 G C 1.265 176.182 174.900 0.028 0.000 1.212 688 G CA 0.119 45.227 45.100 0.014 0.000 0.939 688 G HN 0.218 nan 8.290 nan 0.000 0.513 689 A N -0.640 122.181 122.820 0.002 0.000 1.897 689 A HA 0.020 4.330 4.320 -0.016 0.000 0.215 689 A C 2.458 180.071 177.584 0.048 0.000 1.181 689 A CA 2.330 54.386 52.037 0.033 0.000 0.620 689 A CB -0.890 18.118 19.000 0.014 0.000 0.821 689 A HN 0.573 nan 8.150 nan 0.000 0.443 690 T N -0.211 114.354 114.554 0.018 0.000 2.708 690 T HA -0.188 4.152 4.350 -0.016 0.000 0.266 690 T C 1.972 176.800 174.700 0.214 0.000 1.037 690 T CA 1.641 63.778 62.100 0.061 0.000 1.146 690 T CB -0.308 68.538 68.868 -0.036 0.000 0.865 690 T HN 0.468 nan 8.240 nan 0.000 0.435 691 M N 0.833 120.509 119.600 0.127 0.000 2.065 691 M HA -0.186 4.284 4.480 -0.016 0.000 0.259 691 M C 2.378 178.689 176.300 0.017 0.000 1.071 691 M CA 1.817 57.191 55.300 0.124 0.000 1.109 691 M CB -0.759 31.906 32.600 0.107 0.000 1.313 691 M HN 0.197 nan 8.290 nan 0.000 0.408 692 T N 0.708 115.253 114.554 -0.014 0.000 2.721 692 T HA -0.242 4.099 4.350 -0.016 0.000 0.268 692 T C 1.298 175.948 174.700 -0.085 0.000 1.038 692 T CA 1.958 64.004 62.100 -0.091 0.000 1.145 692 T CB -0.638 68.216 68.868 -0.023 0.000 0.858 692 T HN 0.534 nan 8.240 nan 0.000 0.459 693 F N 0.760 120.640 119.950 -0.117 0.000 2.126 693 F HA -0.100 4.415 4.527 -0.020 0.000 0.299 693 F C 1.667 177.287 175.800 -0.300 0.000 1.096 693 F CA 1.330 59.209 58.000 -0.201 0.000 1.255 693 F CB -0.449 38.391 39.000 -0.266 0.000 0.997 693 F HN 0.147 nan 8.300 nan 0.000 0.479 694 F N 0.774 120.618 119.950 -0.176 0.000 2.163 694 F HA -0.066 4.454 4.527 -0.011 0.000 0.297 694 F C 2.526 177.941 175.800 -0.641 0.000 1.094 694 F CA 1.732 59.580 58.000 -0.253 0.000 1.290 694 F CB -0.861 38.175 39.000 0.060 0.000 1.017 694 F HN -0.125 nan 8.300 nan 0.000 0.483 695 K N 0.364 120.178 120.400 -0.977 0.000 2.063 695 K HA -0.182 4.128 4.320 -0.016 0.000 0.208 695 K C 1.518 177.757 176.600 -0.601 0.000 1.048 695 K CA 1.296 56.705 56.287 -1.464 0.000 0.928 695 K CB 0.071 31.851 32.500 -1.201 0.000 0.713 695 K HN -0.083 nan 8.250 nan 0.000 0.442 696 K N 0.538 120.688 120.400 -0.417 0.000 2.444 696 K HA 0.082 4.393 4.320 -0.016 0.000 0.193 696 K C 0.274 176.715 176.600 -0.265 0.000 1.024 696 K CA 0.102 56.239 56.287 -0.249 0.000 1.077 696 K CB 0.584 32.993 32.500 -0.151 0.000 0.833 696 K HN -0.002 nan 8.250 nan 0.000 0.517 697 S N 1.580 117.067 115.700 -0.355 0.000 2.499 697 S HA 0.212 4.673 4.470 -0.016 0.000 0.279 697 S C 0.409 174.926 174.600 -0.137 0.000 1.219 697 S CA -0.555 57.431 58.200 -0.357 0.000 1.062 697 S CB 0.490 63.346 63.200 -0.573 0.000 0.978 697 S HN 0.000 nan 8.310 nan 0.000 0.489 698 K N 4.728 125.062 120.400 -0.109 0.000 2.576 698 K HA 0.307 4.617 4.320 -0.016 0.000 0.209 698 K C -0.254 176.313 176.600 -0.055 0.000 1.049 698 K CA -0.072 56.186 56.287 -0.049 0.000 1.140 698 K CB -0.241 32.235 32.500 -0.040 0.000 0.871 698 K HN 0.579 nan 8.250 nan 0.000 0.479 699 I N 1.121 121.649 120.570 -0.071 0.000 2.395 699 I HA -0.034 4.126 4.170 -0.016 0.000 0.289 699 I C 1.968 178.006 176.117 -0.132 0.000 1.023 699 I CA -0.065 61.160 61.300 -0.124 0.000 1.350 699 I CB 1.515 39.398 38.000 -0.196 0.000 1.409 699 I HN 0.136 nan 8.210 nan 0.000 0.507 700 S N 3.721 119.344 115.700 -0.129 0.000 2.414 700 S HA -0.268 4.192 4.470 -0.016 0.000 0.238 700 S C 1.900 176.449 174.600 -0.084 0.000 1.055 700 S CA 2.815 60.964 58.200 -0.084 0.000 1.174 700 S CB -0.172 62.977 63.200 -0.085 0.000 1.087 700 S HN 0.848 nan 8.310 nan 0.000 0.428 701 T N 0.682 115.111 114.554 -0.208 0.000 2.665 701 T HA -0.131 4.210 4.350 -0.016 0.000 0.268 701 T C 1.606 176.334 174.700 0.047 0.000 1.035 701 T CA 1.958 63.962 62.100 -0.161 0.000 1.151 701 T CB -0.592 68.084 68.868 -0.321 0.000 0.862 701 T HN 0.550 nan 8.240 nan 0.000 0.438 702 Y N 1.223 121.600 120.300 0.128 0.000 2.337 702 Y HA 0.087 4.626 4.550 -0.019 0.000 0.293 702 Y C 2.326 178.426 175.900 0.333 0.000 1.123 702 Y CA -0.269 57.980 58.100 0.249 0.000 1.201 702 Y CB -1.060 37.364 38.460 -0.060 0.000 1.011 702 Y HN 0.253 nan 8.280 nan 0.000 0.545 703 D N 0.504 121.090 120.400 0.311 0.000 2.117 703 D HA -0.188 4.443 4.640 -0.016 0.000 0.197 703 D C 2.188 178.690 176.300 0.336 0.000 0.987 703 D CA 1.495 55.680 54.000 0.308 0.000 0.829 703 D CB -0.030 40.871 40.800 0.168 0.000 0.961 703 D HN 0.200 nan 8.370 nan 0.000 0.460 704 K N -0.570 119.984 120.400 0.257 0.000 2.057 704 K HA -0.136 4.175 4.320 -0.016 0.000 0.207 704 K C 2.229 179.035 176.600 0.343 0.000 1.049 704 K CA 1.262 57.693 56.287 0.240 0.000 0.931 704 K CB -0.097 32.507 32.500 0.174 0.000 0.714 704 K HN 0.234 nan 8.250 nan 0.000 0.440 705 M N -0.575 119.275 119.600 0.417 0.000 2.229 705 M HA -0.187 4.284 4.480 -0.016 0.000 0.264 705 M C 2.064 178.704 176.300 0.566 0.000 1.063 705 M CA 1.400 56.998 55.300 0.497 0.000 1.114 705 M CB -0.428 32.390 32.600 0.364 0.000 1.387 705 M HN 0.423 nan 8.290 nan 0.000 0.420 706 W N 1.455 122.976 121.300 0.369 0.000 2.378 706 W HA -0.194 4.459 4.660 -0.012 0.000 0.313 706 W C 2.327 178.978 176.519 0.220 0.000 1.197 706 W CA 1.369 58.885 57.345 0.286 0.000 1.304 706 W CB -0.153 29.477 29.460 0.283 0.000 1.148 706 W HN 0.221 nan 8.180 nan 0.000 0.494 707 A N 0.723 123.571 122.820 0.046 0.000 1.927 707 A HA -0.319 3.992 4.320 -0.016 0.000 0.220 707 A C 1.831 179.338 177.584 -0.128 0.000 1.185 707 A CA 1.981 53.939 52.037 -0.132 0.000 0.639 707 A CB -1.651 17.369 19.000 0.034 0.000 0.820 707 A HN 0.506 nan 8.150 nan 0.000 0.451 708 F N 0.406 120.296 119.950 -0.100 0.000 2.069 708 F HA -0.220 4.297 4.527 -0.016 0.000 0.298 708 F C 2.403 178.048 175.800 -0.258 0.000 1.113 708 F CA 2.344 60.254 58.000 -0.150 0.000 1.214 708 F CB -0.319 38.621 39.000 -0.099 0.000 0.978 708 F HN 0.197 nan 8.300 nan 0.000 0.474 709 M N -0.146 119.520 119.600 0.110 0.000 2.099 709 M HA -0.149 4.321 4.480 -0.016 0.000 0.262 709 M C 2.262 178.373 176.300 -0.315 0.000 1.067 709 M CA 1.791 57.081 55.300 -0.017 0.000 1.124 709 M CB -0.891 31.794 32.600 0.142 0.000 1.353 709 M HN 0.270 nan 8.290 nan 0.000 0.410 710 S N 0.279 115.528 115.700 -0.753 0.000 2.469 710 S HA -0.089 4.372 4.470 -0.016 0.000 0.238 710 S C 1.884 176.241 174.600 -0.406 0.000 0.998 710 S CA 1.300 59.030 58.200 -0.782 0.000 0.957 710 S CB -0.802 61.619 63.200 -1.298 0.000 0.764 710 S HN 0.587 nan 8.310 nan 0.000 0.514 711 S N 1.299 116.776 115.700 -0.372 0.000 2.501 711 S HA 0.199 4.660 4.470 -0.016 0.000 0.220 711 S C 1.272 175.717 174.600 -0.258 0.000 0.997 711 S CA -0.429 57.599 58.200 -0.286 0.000 0.919 711 S CB -0.134 62.887 63.200 -0.299 0.000 0.778 711 S HN 0.573 nan 8.310 nan 0.000 0.523 712 R N 0.761 121.102 120.500 -0.264 0.000 2.659 712 R HA 0.341 4.672 4.340 -0.016 0.000 0.418 712 R C 1.706 177.944 176.300 -0.102 0.000 1.076 712 R CA -0.196 55.785 56.100 -0.198 0.000 1.093 712 R CB 0.143 30.281 30.300 -0.269 0.000 1.400 712 R HN 0.442 nan 8.270 nan 0.000 0.583 713 R N 1.248 121.694 120.500 -0.089 0.000 2.154 713 R HA -0.211 4.119 4.340 -0.016 0.000 0.248 713 R C 0.840 177.143 176.300 0.004 0.000 1.155 713 R CA 1.538 57.630 56.100 -0.013 0.000 0.979 713 R CB -0.159 30.143 30.300 0.004 0.000 0.869 713 R HN 0.196 nan 8.270 nan 0.000 0.452 714 Q N 0.796 120.583 119.800 -0.021 0.000 2.268 714 Q HA -0.142 4.189 4.340 -0.016 0.000 0.210 714 Q C 1.768 177.761 176.000 -0.011 0.000 0.988 714 Q CA 2.297 58.091 55.803 -0.015 0.000 0.883 714 Q CB -0.088 28.633 28.738 -0.029 0.000 0.911 714 Q HN 0.721 nan 8.270 nan 0.000 0.430 715 S N -1.897 113.797 115.700 -0.010 0.000 2.649 715 S HA 0.126 4.586 4.470 -0.016 0.000 0.246 715 S C 1.464 176.073 174.600 0.016 0.000 1.057 715 S CA 0.252 58.445 58.200 -0.012 0.000 1.051 715 S CB 0.248 63.434 63.200 -0.023 0.000 1.018 715 S HN 0.186 nan 8.310 nan 0.000 0.569 716 V N -1.530 118.432 119.914 0.080 0.000 3.612 716 V HA 0.533 4.644 4.120 -0.016 0.000 0.268 716 V C 0.188 176.443 176.094 0.268 0.000 1.365 716 V CA -0.299 62.138 62.300 0.228 0.000 1.044 716 V CB -0.230 31.773 31.823 0.300 0.000 0.820 716 V HN 0.346 nan 8.190 nan 0.000 0.444 717 L N 3.451 124.779 121.223 0.175 0.000 2.265 717 L HA 0.597 4.927 4.340 -0.016 0.000 0.288 717 L C -0.011 176.947 176.870 0.147 0.000 1.058 717 L CA -0.521 54.440 54.840 0.202 0.000 0.809 717 L CB 1.597 43.762 42.059 0.178 0.000 1.179 717 L HN 0.326 nan 8.230 nan 0.000 0.429 718 V N 1.259 121.284 119.914 0.185 0.000 3.096 718 V HA 0.425 4.535 4.120 -0.016 0.000 0.319 718 V C 0.527 176.692 176.094 0.119 0.000 1.082 718 V CA -0.775 61.583 62.300 0.097 0.000 1.022 718 V CB 1.793 33.623 31.823 0.012 0.000 1.103 718 V HN 0.709 nan 8.190 nan 0.000 0.455 719 K N 0.627 121.072 120.400 0.076 0.000 2.358 719 K HA 0.333 4.643 4.320 -0.016 0.000 0.197 719 K C 0.208 176.868 176.600 0.100 0.000 1.025 719 K CA 0.706 57.046 56.287 0.087 0.000 1.104 719 K CB 0.592 33.130 32.500 0.064 0.000 0.855 719 K HN 0.990 nan 8.250 nan 0.000 0.531 720 S N -1.521 114.238 115.700 0.098 0.000 2.552 720 S HA 0.235 4.695 4.470 -0.016 0.000 0.272 720 S C -0.018 174.657 174.600 0.123 0.000 1.150 720 S CA -0.946 57.321 58.200 0.111 0.000 0.849 720 S CB 1.071 64.322 63.200 0.086 0.000 1.113 720 S HN -0.125 nan 8.310 nan 0.000 0.458 721 N N 1.017 119.823 118.700 0.176 0.000 2.192 721 N HA -0.136 4.595 4.740 -0.016 0.000 0.188 721 N C 1.461 177.030 175.510 0.098 0.000 1.013 721 N CA 1.787 54.983 53.050 0.243 0.000 0.863 721 N CB -0.408 38.227 38.487 0.247 0.000 0.990 721 N HN 0.815 nan 8.380 nan 0.000 0.430 722 E N 1.337 121.576 120.200 0.065 0.000 2.028 722 E HA -0.146 4.195 4.350 -0.016 0.000 0.191 722 E C 1.751 178.317 176.600 -0.057 0.000 0.988 722 E CA 1.264 57.680 56.400 0.028 0.000 0.799 722 E CB -0.344 29.385 29.700 0.048 0.000 0.755 722 E HN 0.438 nan 8.360 nan 0.000 0.447 723 E N -0.819 119.336 120.200 -0.075 0.000 2.153 723 E HA -0.141 4.199 4.350 -0.016 0.000 0.194 723 E C 1.908 178.335 176.600 -0.288 0.000 0.988 723 E CA 1.186 57.508 56.400 -0.131 0.000 0.811 723 E CB -0.466 29.183 29.700 -0.085 0.000 0.746 723 E HN 0.372 nan 8.360 nan 0.000 0.466 724 G N 0.900 109.406 108.800 -0.489 0.000 2.403 724 G HA2 -0.180 3.771 3.960 -0.016 0.000 0.216 724 G HA3 -0.180 3.771 3.960 -0.016 0.000 0.216 724 G C 1.539 175.973 174.900 -0.776 0.000 1.154 724 G CA 0.656 45.056 45.100 -1.167 0.000 0.784 724 G HN 0.243 nan 8.290 nan 0.000 0.538 725 I N 0.208 120.548 120.570 -0.383 0.000 2.286 725 I HA -0.124 4.037 4.170 -0.016 0.000 0.245 725 I C 2.883 178.963 176.117 -0.062 0.000 1.104 725 I CA 0.681 61.926 61.300 -0.093 0.000 1.397 725 I CB -0.105 37.906 38.000 0.019 0.000 1.072 725 I HN 0.058 nan 8.210 nan 0.000 0.417 726 Q N 0.711 120.452 119.800 -0.099 0.000 2.096 726 Q HA -0.172 4.158 4.340 -0.016 0.000 0.204 726 Q C 2.329 178.273 176.000 -0.094 0.000 0.982 726 Q CA 1.367 57.124 55.803 -0.076 0.000 0.850 726 Q CB -0.474 28.217 28.738 -0.078 0.000 0.901 726 Q HN 0.436 nan 8.270 nan 0.000 0.422 727 R N 0.029 120.415 120.500 -0.190 0.000 2.083 727 R HA -0.080 4.251 4.340 -0.016 0.000 0.237 727 R C 2.363 178.651 176.300 -0.020 0.000 1.137 727 R CA 1.010 56.952 56.100 -0.262 0.000 0.951 727 R CB -0.912 28.936 30.300 -0.754 0.000 0.851 727 R HN 0.165 nan 8.270 nan 0.000 0.434 728 V N 1.485 121.485 119.914 0.144 0.000 2.392 728 V HA -0.198 3.912 4.120 -0.016 0.000 0.249 728 V C 2.287 178.473 176.094 0.154 0.000 1.059 728 V CA 1.473 63.950 62.300 0.295 0.000 1.051 728 V CB -0.362 31.640 31.823 0.299 0.000 0.658 728 V HN 0.250 nan 8.190 nan 0.000 0.455 729 L N 0.268 121.534 121.223 0.073 0.000 2.558 729 L HA 0.038 4.369 4.340 -0.016 0.000 0.225 729 L C 1.677 178.561 176.870 0.023 0.000 1.128 729 L CA 1.301 56.163 54.840 0.037 0.000 0.868 729 L CB -0.208 41.863 42.059 0.019 0.000 1.006 729 L HN 0.577 nan 8.230 nan 0.000 0.454 730 T N -4.689 109.878 114.554 0.023 0.000 3.275 730 T HA 0.310 4.650 4.350 -0.016 0.000 0.298 730 T C 0.158 174.872 174.700 0.023 0.000 0.988 730 T CA 0.111 62.217 62.100 0.010 0.000 0.936 730 T CB 0.200 69.060 68.868 -0.014 0.000 1.159 730 T HN 0.186 nan 8.240 nan 0.000 0.519 731 S N -0.406 115.332 115.700 0.064 0.000 2.643 731 S HA 0.438 4.898 4.470 -0.016 0.000 0.266 731 S C -1.981 172.727 174.600 0.179 0.000 1.130 731 S CA -0.869 57.388 58.200 0.094 0.000 0.817 731 S CB 0.807 64.046 63.200 0.066 0.000 1.107 731 S HN -0.027 nan 8.310 nan 0.000 0.471 732 D N 1.071 121.588 120.400 0.195 0.000 2.508 732 D HA 0.413 5.043 4.640 -0.016 0.000 0.224 732 D C -1.270 175.243 176.300 0.354 0.000 1.171 732 D CA 0.480 54.639 54.000 0.264 0.000 1.006 732 D CB -0.727 40.193 40.800 0.199 0.000 1.073 732 D HN 0.476 nan 8.370 nan 0.000 0.513 733 Y N 1.106 121.567 120.300 0.269 0.000 2.470 733 Y HA 0.562 5.103 4.550 -0.016 0.000 0.341 733 Y C -1.408 174.657 175.900 0.276 0.000 1.021 733 Y CA -1.078 57.146 58.100 0.206 0.000 1.025 733 Y CB 1.599 40.145 38.460 0.145 0.000 1.266 733 Y HN 0.214 nan 8.280 nan 0.000 0.448 734 A N 5.548 128.127 122.820 -0.401 0.000 2.342 734 A HA 0.678 4.988 4.320 -0.016 0.000 0.323 734 A C -2.125 175.240 177.584 -0.364 0.000 1.125 734 A CA -0.475 51.383 52.037 -0.299 0.000 0.785 734 A CB 0.590 19.233 19.000 -0.595 0.000 1.221 734 A HN 0.597 nan 8.150 nan 0.000 0.463 735 F N 3.133 122.979 119.950 -0.173 0.000 2.443 735 F HA 0.568 5.086 4.527 -0.014 0.000 0.335 735 F C -0.736 175.039 175.800 -0.042 0.000 1.104 735 F CA -1.661 56.309 58.000 -0.049 0.000 1.013 735 F CB 1.534 40.650 39.000 0.193 0.000 1.136 735 F HN 0.294 nan 8.300 nan 0.000 0.470 736 L N 7.890 128.766 121.223 -0.579 0.000 2.270 736 L HA 0.371 4.702 4.340 -0.016 0.000 0.286 736 L C -0.117 176.292 176.870 -0.769 0.000 1.059 736 L CA -0.031 54.496 54.840 -0.521 0.000 0.839 736 L CB -0.218 41.615 42.059 -0.376 0.000 1.221 736 L HN 0.749 nan 8.230 nan 0.000 0.431 737 M N 0.584 119.883 119.600 -0.502 0.000 2.745 737 M HA 0.658 5.129 4.480 -0.016 0.000 0.290 737 M C -0.523 175.693 176.300 -0.139 0.000 1.262 737 M CA -1.025 54.070 55.300 -0.342 0.000 0.795 737 M CB 1.991 34.487 32.600 -0.173 0.000 1.758 737 M HN 0.149 nan 8.290 nan 0.000 0.461 738 E N 1.118 121.289 120.200 -0.049 0.000 2.366 738 E HA 0.149 4.490 4.350 -0.016 0.000 0.266 738 E C 0.769 177.394 176.600 0.041 0.000 1.051 738 E CA 0.126 56.515 56.400 -0.019 0.000 0.884 738 E CB 1.334 31.059 29.700 0.040 0.000 1.006 738 E HN 0.778 nan 8.360 nan 0.000 0.417 739 S N 1.456 117.151 115.700 -0.008 0.000 2.356 739 S HA -0.253 4.208 4.470 -0.016 0.000 0.223 739 S C 2.025 176.695 174.600 0.117 0.000 1.032 739 S CA 1.769 59.983 58.200 0.024 0.000 1.005 739 S CB -0.889 62.289 63.200 -0.037 0.000 0.867 739 S HN 0.737 nan 8.310 nan 0.000 0.449 740 T N 0.357 114.990 114.554 0.132 0.000 2.665 740 T HA -0.170 4.170 4.350 -0.016 0.000 0.268 740 T C 1.936 176.956 174.700 0.533 0.000 1.035 740 T CA 2.098 64.373 62.100 0.291 0.000 1.151 740 T CB -1.781 67.268 68.868 0.302 0.000 0.862 740 T HN 0.487 nan 8.240 nan 0.000 0.438 741 T N 2.135 116.958 114.554 0.450 0.000 2.821 741 T HA 0.131 4.472 4.350 -0.016 0.000 0.267 741 T C 1.984 176.910 174.700 0.377 0.000 1.046 741 T CA 1.197 63.555 62.100 0.430 0.000 1.139 741 T CB -0.483 68.595 68.868 0.351 0.000 0.871 741 T HN 0.415 nan 8.240 nan 0.000 0.454 742 I N 1.242 121.982 120.570 0.283 0.000 2.127 742 I HA -0.206 3.954 4.170 -0.016 0.000 0.241 742 I C 2.772 179.037 176.117 0.247 0.000 1.075 742 I CA 1.560 62.999 61.300 0.231 0.000 1.334 742 I CB -0.438 37.655 38.000 0.155 0.000 1.040 742 I HN 0.315 nan 8.210 nan 0.000 0.405 743 E N 0.794 121.165 120.200 0.285 0.000 2.171 743 E HA -0.299 4.042 4.350 -0.016 0.000 0.197 743 E C 2.111 178.956 176.600 0.408 0.000 0.997 743 E CA 1.520 58.107 56.400 0.313 0.000 0.810 743 E CB -0.134 29.752 29.700 0.311 0.000 0.738 743 E HN 0.481 nan 8.360 nan 0.000 0.467 744 F N 0.025 120.151 119.950 0.294 0.000 2.187 744 F HA -0.065 4.452 4.527 -0.016 0.000 0.295 744 F C 1.939 177.756 175.800 0.028 0.000 1.091 744 F CA 0.933 58.958 58.000 0.042 0.000 1.308 744 F CB -0.163 38.678 39.000 -0.264 0.000 1.030 744 F HN -0.119 nan 8.300 nan 0.000 0.487 745 V N 0.269 120.257 119.914 0.124 0.000 2.515 745 V HA -0.244 3.866 4.120 -0.016 0.000 0.250 745 V C 2.323 178.402 176.094 -0.025 0.000 1.058 745 V CA 2.111 64.429 62.300 0.031 0.000 1.064 745 V CB -1.381 30.544 31.823 0.170 0.000 0.675 745 V HN 0.596 nan 8.190 nan 0.000 0.461 746 T N -2.544 112.028 114.554 0.030 0.000 3.227 746 T HA -0.065 4.276 4.350 -0.016 0.000 0.257 746 T C 1.396 176.086 174.700 -0.018 0.000 1.162 746 T CA 0.830 62.945 62.100 0.024 0.000 1.051 746 T CB -0.046 68.859 68.868 0.062 0.000 0.953 746 T HN 0.578 nan 8.240 nan 0.000 0.535 747 Q N 0.122 119.870 119.800 -0.087 0.000 2.387 747 Q HA 0.253 4.583 4.340 -0.016 0.000 0.208 747 Q C 2.251 178.168 176.000 -0.139 0.000 0.935 747 Q CA 0.175 55.912 55.803 -0.110 0.000 0.891 747 Q CB 0.142 28.791 28.738 -0.149 0.000 1.007 747 Q HN 0.280 nan 8.270 nan 0.000 0.548 748 R N 0.805 121.175 120.500 -0.216 0.000 2.235 748 R HA 0.089 4.420 4.340 -0.016 0.000 0.213 748 R C -0.136 176.113 176.300 -0.085 0.000 1.059 748 R CA 0.601 56.599 56.100 -0.170 0.000 0.997 748 R CB 0.191 30.351 30.300 -0.232 0.000 0.884 748 R HN 0.140 nan 8.270 nan 0.000 0.462 749 N N -0.876 117.786 118.700 -0.062 0.000 2.540 749 N HA 0.101 4.832 4.740 -0.016 0.000 0.275 749 N C -0.732 174.767 175.510 -0.017 0.000 1.053 749 N CA -0.294 52.740 53.050 -0.026 0.000 0.876 749 N CB 1.818 40.303 38.487 -0.004 0.000 1.284 749 N HN -0.003 nan 8.380 nan 0.000 0.518 750 C N 0.627 119.917 119.300 -0.018 0.000 2.626 750 C HA 0.026 4.477 4.460 -0.016 0.000 0.266 750 C C 1.948 176.932 174.990 -0.010 0.000 1.317 750 C CA -0.134 58.876 59.018 -0.013 0.000 1.716 750 C CB -1.197 26.534 27.740 -0.015 0.000 1.819 750 C HN 0.701 nan 8.230 nan 0.000 0.578 751 N N 0.384 119.077 118.700 -0.012 0.000 2.280 751 N HA 0.093 4.823 4.740 -0.016 0.000 0.192 751 N C 0.099 175.596 175.510 -0.022 0.000 1.109 751 N CA 0.244 53.282 53.050 -0.020 0.000 0.855 751 N CB -0.042 38.429 38.487 -0.027 0.000 0.974 751 N HN 0.403 nan 8.380 nan 0.000 0.482 752 L N -0.364 120.860 121.223 0.001 0.000 2.352 752 L HA 0.551 4.881 4.340 -0.016 0.000 0.269 752 L C 0.186 177.077 176.870 0.036 0.000 1.034 752 L CA -0.518 54.336 54.840 0.023 0.000 0.806 752 L CB 1.808 43.900 42.059 0.055 0.000 1.244 752 L HN -0.004 nan 8.230 nan 0.000 0.447 753 T N -0.110 114.480 114.554 0.060 0.000 2.802 753 T HA 0.143 4.483 4.350 -0.016 0.000 0.311 753 T C -1.516 173.237 174.700 0.089 0.000 1.405 753 T CA -0.564 61.574 62.100 0.064 0.000 1.016 753 T CB 1.892 70.787 68.868 0.045 0.000 1.352 753 T HN 0.618 nan 8.240 nan 0.000 0.498 754 Q N 3.067 122.912 119.800 0.075 0.000 2.314 754 Q HA 0.393 4.724 4.340 -0.016 0.000 0.257 754 Q C -0.480 175.557 176.000 0.061 0.000 0.975 754 Q CA -0.669 55.176 55.803 0.070 0.000 0.933 754 Q CB 0.341 29.111 28.738 0.054 0.000 1.195 754 Q HN 0.490 nan 8.270 nan 0.000 0.426 755 I N 4.495 125.105 120.570 0.067 0.000 2.416 755 I HA 0.299 4.459 4.170 -0.016 0.000 0.288 755 I C 1.249 177.377 176.117 0.018 0.000 1.051 755 I CA 1.001 62.333 61.300 0.054 0.000 1.375 755 I CB -0.228 37.810 38.000 0.064 0.000 1.407 755 I HN 0.979 nan 8.210 nan 0.000 0.516 756 G N 5.188 113.998 108.800 0.016 0.000 2.601 756 G HA2 -0.086 3.865 3.960 -0.016 0.000 0.252 756 G HA3 -0.086 3.865 3.960 -0.016 0.000 0.252 756 G C 0.144 175.043 174.900 -0.001 0.000 1.294 756 G CA -0.201 44.902 45.100 0.005 0.000 0.912 756 G HN 1.027 nan 8.290 nan 0.000 0.574 757 G N -1.939 106.856 108.800 -0.009 0.000 2.828 757 G HA2 0.676 4.626 3.960 -0.016 0.000 0.244 757 G HA3 0.676 4.626 3.960 -0.016 0.000 0.244 757 G C -0.671 174.205 174.900 -0.041 0.000 1.365 757 G CA -0.599 44.489 45.100 -0.020 0.000 1.041 757 G HN 0.914 nan 8.290 nan 0.000 0.560 758 L N 0.509 121.697 121.223 -0.058 0.000 2.410 758 L HA 0.297 4.628 4.340 -0.016 0.000 0.273 758 L C 1.577 178.378 176.870 -0.114 0.000 1.144 758 L CA 0.175 54.955 54.840 -0.099 0.000 0.863 758 L CB 1.052 43.046 42.059 -0.108 0.000 1.140 758 L HN 0.446 nan 8.230 nan 0.000 0.463 759 I N 1.663 122.123 120.570 -0.184 0.000 2.406 759 I HA -0.109 4.051 4.170 -0.016 0.000 0.249 759 I C 0.720 176.662 176.117 -0.291 0.000 1.122 759 I CA 0.847 62.009 61.300 -0.230 0.000 1.431 759 I CB 0.045 37.798 38.000 -0.411 0.000 1.087 759 I HN 0.772 nan 8.210 nan 0.000 0.424 760 D N -1.527 118.636 120.400 -0.394 0.000 2.989 760 D HA 0.213 4.843 4.640 -0.016 0.000 0.284 760 D C -0.489 175.666 176.300 -0.242 0.000 1.212 760 D CA -0.468 53.336 54.000 -0.326 0.000 1.055 760 D CB 1.513 41.997 40.800 -0.527 0.000 1.351 760 D HN -0.204 nan 8.370 nan 0.000 0.611 761 S N -0.791 114.785 115.700 -0.206 0.000 2.413 761 S HA 0.331 4.791 4.470 -0.016 0.000 0.170 761 S C -0.859 173.631 174.600 -0.185 0.000 1.294 761 S CA -0.808 57.283 58.200 -0.180 0.000 1.201 761 S CB -0.445 62.676 63.200 -0.131 0.000 1.328 761 S HN 0.521 nan 8.310 nan 0.000 0.418 762 K N 1.507 121.769 120.400 -0.231 0.000 2.267 762 K HA 0.916 5.226 4.320 -0.016 0.000 0.236 762 K C 0.489 176.903 176.600 -0.310 0.000 1.030 762 K CA -1.056 55.088 56.287 -0.239 0.000 0.930 762 K CB 0.767 33.129 32.500 -0.231 0.000 1.182 762 K HN 0.338 nan 8.250 nan 0.000 0.474 763 G N -0.456 108.143 108.800 -0.335 0.000 2.630 763 G HA2 0.498 4.448 3.960 -0.016 0.000 0.296 763 G HA3 0.498 4.448 3.960 -0.016 0.000 0.296 763 G C -1.696 172.942 174.900 -0.437 0.000 1.285 763 G CA -0.695 44.153 45.100 -0.421 0.000 0.958 763 G HN 0.371 nan 8.290 nan 0.000 0.479 764 Y N -0.605 119.396 120.300 -0.498 0.000 2.361 764 Y HA 0.718 5.259 4.550 -0.015 0.000 0.332 764 Y C 0.848 176.234 175.900 -0.856 0.000 1.101 764 Y CA -0.995 56.716 58.100 -0.649 0.000 1.137 764 Y CB 2.031 40.023 38.460 -0.780 0.000 1.207 764 Y HN 0.755 nan 8.280 nan 0.000 0.463 765 G N 0.462 109.116 108.800 -0.243 0.000 2.694 765 G HA2 0.545 4.495 3.960 -0.016 0.000 0.290 765 G HA3 0.545 4.495 3.960 -0.016 0.000 0.290 765 G C -1.893 173.273 174.900 0.444 0.000 1.386 765 G CA -0.862 44.278 45.100 0.068 0.000 0.872 765 G HN 0.390 nan 8.290 nan 0.000 0.475 766 V N 0.499 120.683 119.914 0.449 0.000 2.461 766 V HA 0.553 4.663 4.120 -0.016 0.000 0.275 766 V C 1.125 177.312 176.094 0.155 0.000 1.047 766 V CA -0.037 62.442 62.300 0.299 0.000 0.955 766 V CB 1.126 33.066 31.823 0.195 0.000 0.988 766 V HN 0.937 nan 8.190 nan 0.000 0.471 767 G N 3.387 112.193 108.800 0.011 0.000 2.349 767 G HA2 0.526 4.476 3.960 -0.016 0.000 0.281 767 G HA3 0.526 4.476 3.960 -0.016 0.000 0.281 767 G C 0.093 174.850 174.900 -0.238 0.000 1.182 767 G CA 0.030 44.975 45.100 -0.259 0.000 0.899 767 G HN 0.837 nan 8.290 nan 0.000 0.455 768 T N 1.016 115.403 114.554 -0.278 0.000 2.907 768 T HA 0.706 5.046 4.350 -0.016 0.000 0.292 768 T C -2.942 171.615 174.700 -0.238 0.000 1.043 768 T CA -2.146 59.826 62.100 -0.213 0.000 1.003 768 T CB 2.738 71.532 68.868 -0.122 0.000 1.084 768 T HN 0.196 nan 8.240 nan 0.000 0.483 769 P HA 0.125 nan 4.420 nan 0.000 0.268 769 P C -0.100 177.118 177.300 -0.136 0.000 1.208 769 P CA -0.412 62.580 63.100 -0.180 0.000 0.777 769 P CB 0.274 31.803 31.700 -0.285 0.000 0.875 770 M N 2.195 121.742 119.600 -0.089 0.000 2.248 770 M HA 0.274 4.745 4.480 -0.016 0.000 0.345 770 M C 1.190 177.473 176.300 -0.029 0.000 1.243 770 M CA 1.689 56.950 55.300 -0.065 0.000 1.090 770 M CB -0.730 31.837 32.600 -0.054 0.000 1.683 770 M HN 0.722 nan 8.290 nan 0.000 0.450 771 G N 2.413 111.194 108.800 -0.032 0.000 2.176 771 G HA2 -0.244 3.707 3.960 -0.016 0.000 0.253 771 G HA3 -0.244 3.707 3.960 -0.016 0.000 0.253 771 G C 0.180 175.060 174.900 -0.033 0.000 0.979 771 G CA 0.382 45.470 45.100 -0.020 0.000 0.641 771 G HN 0.879 nan 8.290 nan 0.000 0.530 772 S N 0.777 116.447 115.700 -0.050 0.000 2.549 772 S HA 0.485 4.946 4.470 -0.016 0.000 0.279 772 S C 0.004 174.583 174.600 -0.037 0.000 1.321 772 S CA -0.286 57.887 58.200 -0.044 0.000 1.054 772 S CB 1.138 64.312 63.200 -0.043 0.000 0.899 772 S HN 0.087 nan 8.310 nan 0.000 0.497 773 P HA -0.053 nan 4.420 nan 0.000 0.218 773 P C 0.409 177.592 177.300 -0.194 0.000 1.149 773 P CA 1.174 64.177 63.100 -0.162 0.000 0.817 773 P CB -0.034 31.508 31.700 -0.264 0.000 0.785 774 Y N -0.548 119.706 120.300 -0.077 0.000 2.421 774 Y HA -0.076 4.464 4.550 -0.017 0.000 0.292 774 Y C 2.708 178.579 175.900 -0.047 0.000 1.136 774 Y CA 0.824 58.878 58.100 -0.077 0.000 1.255 774 Y CB -0.566 37.803 38.460 -0.151 0.000 0.991 774 Y HN -0.141 nan 8.280 nan 0.000 0.552 775 R N 1.061 121.606 120.500 0.075 0.000 2.097 775 R HA -0.272 4.058 4.340 -0.016 0.000 0.236 775 R C 2.213 178.548 176.300 0.057 0.000 1.135 775 R CA 2.222 58.355 56.100 0.055 0.000 0.934 775 R CB -0.208 30.105 30.300 0.023 0.000 0.846 775 R HN 0.192 nan 8.270 nan 0.000 0.431 776 K N 0.860 121.276 120.400 0.027 0.000 2.026 776 K HA -0.118 4.192 4.320 -0.016 0.000 0.208 776 K C 1.990 178.613 176.600 0.037 0.000 1.048 776 K CA 1.856 58.158 56.287 0.025 0.000 0.929 776 K CB -0.061 32.440 32.500 0.001 0.000 0.713 776 K HN 0.145 nan 8.250 nan 0.000 0.439 777 K N 0.084 120.500 120.400 0.026 0.000 2.044 777 K HA -0.129 4.181 4.320 -0.016 0.000 0.210 777 K C 2.112 178.778 176.600 0.110 0.000 1.049 777 K CA 2.003 58.322 56.287 0.053 0.000 0.927 777 K CB -0.281 32.239 32.500 0.033 0.000 0.713 777 K HN 0.204 nan 8.250 nan 0.000 0.443 778 I N 0.516 121.170 120.570 0.140 0.000 2.439 778 I HA -0.214 3.946 4.170 -0.016 0.000 0.251 778 I C 2.184 178.378 176.117 0.128 0.000 1.139 778 I CA 0.963 62.353 61.300 0.150 0.000 1.438 778 I CB -0.274 37.815 38.000 0.149 0.000 1.085 778 I HN 0.181 nan 8.210 nan 0.000 0.427 779 T N 1.295 115.915 114.554 0.109 0.000 2.746 779 T HA -0.078 4.263 4.350 -0.016 0.000 0.267 779 T C 1.925 176.676 174.700 0.086 0.000 1.039 779 T CA 1.246 63.406 62.100 0.101 0.000 1.142 779 T CB -0.094 68.823 68.868 0.081 0.000 0.866 779 T HN 0.231 nan 8.240 nan 0.000 0.444 780 I N 1.277 121.891 120.570 0.073 0.000 2.226 780 I HA -0.148 4.013 4.170 -0.016 0.000 0.245 780 I C 2.969 179.126 176.117 0.067 0.000 1.100 780 I CA 1.190 62.527 61.300 0.060 0.000 1.374 780 I CB -0.770 37.259 38.000 0.049 0.000 1.057 780 I HN 0.187 nan 8.210 nan 0.000 0.413 781 A N 1.427 124.296 122.820 0.082 0.000 1.908 781 A HA -0.165 4.146 4.320 -0.016 0.000 0.218 781 A C 2.327 179.958 177.584 0.078 0.000 1.181 781 A CA 1.472 53.556 52.037 0.079 0.000 0.627 781 A CB -0.707 18.353 19.000 0.099 0.000 0.818 781 A HN 0.373 nan 8.150 nan 0.000 0.445 782 I N -0.496 120.133 120.570 0.099 0.000 2.202 782 I HA -0.217 3.944 4.170 -0.016 0.000 0.242 782 I C 2.387 178.566 176.117 0.102 0.000 1.091 782 I CA 0.957 62.328 61.300 0.118 0.000 1.368 782 I CB -0.417 37.690 38.000 0.178 0.000 1.058 782 I HN 0.299 nan 8.210 nan 0.000 0.410 783 L N 0.261 121.536 121.223 0.087 0.000 2.043 783 L HA -0.294 4.037 4.340 -0.016 0.000 0.212 783 L C 2.687 179.592 176.870 0.057 0.000 1.075 783 L CA 1.650 56.531 54.840 0.068 0.000 0.752 783 L CB -0.621 41.470 42.059 0.054 0.000 0.891 783 L HN 0.377 nan 8.230 nan 0.000 0.432 784 Q N -0.279 119.553 119.800 0.054 0.000 2.061 784 Q HA -0.220 4.110 4.340 -0.016 0.000 0.204 784 Q C 2.374 178.402 176.000 0.046 0.000 0.984 784 Q CA 1.434 57.264 55.803 0.044 0.000 0.846 784 Q CB -0.119 28.644 28.738 0.041 0.000 0.902 784 Q HN 0.518 nan 8.270 nan 0.000 0.421 785 L N 0.102 121.358 121.223 0.054 0.000 2.141 785 L HA -0.211 4.119 4.340 -0.016 0.000 0.209 785 L C 2.464 179.375 176.870 0.069 0.000 1.094 785 L CA 0.985 55.857 54.840 0.053 0.000 0.763 785 L CB -0.228 41.858 42.059 0.045 0.000 0.908 785 L HN 0.305 nan 8.230 nan 0.000 0.437 786 Q N -0.148 119.701 119.800 0.081 0.000 2.016 786 Q HA -0.258 4.073 4.340 -0.016 0.000 0.200 786 Q C 2.108 178.143 176.000 0.060 0.000 0.978 786 Q CA 1.645 57.498 55.803 0.084 0.000 0.833 786 Q CB 0.037 28.823 28.738 0.080 0.000 0.895 786 Q HN 0.391 nan 8.270 nan 0.000 0.427 787 E N 0.279 120.507 120.200 0.047 0.000 2.268 787 E HA -0.188 4.152 4.350 -0.016 0.000 0.195 787 E C 0.867 177.485 176.600 0.031 0.000 0.995 787 E CA 1.134 57.553 56.400 0.033 0.000 0.836 787 E CB 0.222 29.939 29.700 0.028 0.000 0.763 787 E HN 0.425 nan 8.360 nan 0.000 0.491 788 E N -1.607 118.616 120.200 0.038 0.000 2.501 788 E HA 0.162 4.502 4.350 -0.016 0.000 0.200 788 E C 0.996 177.624 176.600 0.046 0.000 1.016 788 E CA 0.412 56.833 56.400 0.035 0.000 0.921 788 E CB 0.794 30.512 29.700 0.030 0.000 1.034 788 E HN 0.220 nan 8.360 nan 0.000 0.468 789 G N 1.974 110.811 108.800 0.061 0.000 2.179 789 G HA2 -0.326 3.624 3.960 -0.016 0.000 0.260 789 G HA3 -0.326 3.624 3.960 -0.016 0.000 0.260 789 G C 1.091 176.061 174.900 0.117 0.000 0.977 789 G CA 0.533 45.689 45.100 0.093 0.000 0.641 789 G HN 0.211 nan 8.290 nan 0.000 0.533 790 K N -0.059 120.390 120.400 0.082 0.000 2.103 790 K HA 0.186 4.497 4.320 -0.016 0.000 0.204 790 K C 2.588 179.233 176.600 0.075 0.000 1.052 790 K CA 1.099 57.423 56.287 0.062 0.000 0.945 790 K CB -0.215 32.304 32.500 0.032 0.000 0.722 790 K HN 0.495 nan 8.250 nan 0.000 0.443 791 L N 0.047 121.334 121.223 0.106 0.000 2.056 791 L HA -0.200 4.131 4.340 -0.016 0.000 0.207 791 L C 2.654 179.649 176.870 0.208 0.000 1.078 791 L CA 1.352 56.283 54.840 0.152 0.000 0.749 791 L CB -0.574 41.603 42.059 0.197 0.000 0.901 791 L HN 0.262 nan 8.230 nan 0.000 0.433 792 H N 0.136 119.266 119.070 0.101 0.000 2.321 792 H HA -0.241 4.305 4.556 -0.016 0.000 0.300 792 H C 2.294 177.679 175.328 0.095 0.000 1.087 792 H CA 2.116 58.214 56.048 0.082 0.000 1.319 792 H CB -0.069 29.721 29.762 0.047 0.000 1.379 792 H HN 0.128 nan 8.280 nan 0.000 0.501 793 M N -0.374 119.243 119.600 0.028 0.000 2.082 793 M HA -0.255 4.215 4.480 -0.016 0.000 0.258 793 M C 2.036 178.342 176.300 0.011 0.000 1.069 793 M CA 2.239 57.526 55.300 -0.023 0.000 1.102 793 M CB -0.136 32.487 32.600 0.040 0.000 1.336 793 M HN 0.462 nan 8.290 nan 0.000 0.404 794 M N -0.327 119.326 119.600 0.088 0.000 2.149 794 M HA -0.247 4.224 4.480 -0.016 0.000 0.261 794 M C 2.215 178.802 176.300 0.479 0.000 1.064 794 M CA 1.785 57.206 55.300 0.202 0.000 1.102 794 M CB -0.410 32.188 32.600 -0.003 0.000 1.369 794 M HN 0.287 nan 8.290 nan 0.000 0.408 795 K N 0.184 120.811 120.400 0.379 0.000 2.031 795 K HA -0.148 4.162 4.320 -0.016 0.000 0.205 795 K C 1.864 178.608 176.600 0.240 0.000 1.049 795 K CA 1.072 57.526 56.287 0.279 0.000 0.939 795 K CB 0.086 32.493 32.500 -0.156 0.000 0.717 795 K HN 0.143 nan 8.250 nan 0.000 0.438 796 E N 1.109 121.303 120.200 -0.011 0.000 2.108 796 E HA -0.286 4.055 4.350 -0.016 0.000 0.203 796 E C 1.889 178.548 176.600 0.099 0.000 1.022 796 E CA 1.454 57.848 56.400 -0.011 0.000 0.823 796 E CB -0.150 29.469 29.700 -0.136 0.000 0.744 796 E HN 0.344 nan 8.360 nan 0.000 0.456 797 K N -0.467 119.972 120.400 0.066 0.000 2.063 797 K HA -0.171 4.139 4.320 -0.016 0.000 0.208 797 K C 1.769 178.274 176.600 -0.159 0.000 1.048 797 K CA 1.586 57.802 56.287 -0.119 0.000 0.928 797 K CB -0.175 32.163 32.500 -0.269 0.000 0.713 797 K HN 0.122 nan 8.250 nan 0.000 0.442 798 W N -0.475 121.017 121.300 0.319 0.000 3.211 798 W HA 0.190 4.841 4.660 -0.016 0.000 0.292 798 W C 0.698 177.352 176.519 0.224 0.000 1.268 798 W CA -0.878 56.612 57.345 0.243 0.000 1.702 798 W CB 0.317 29.897 29.460 0.200 0.000 1.092 798 W HN 0.056 nan 8.180 nan 0.000 0.643 799 W N 0.000 121.469 121.300 0.282 0.000 2.388 799 W HA 0.000 4.651 4.660 -0.015 0.000 0.303 799 W CA 0.000 57.515 57.345 0.283 0.000 1.226 799 W CB 0.000 29.586 29.460 0.210 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535