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 1jxo_1_A DATA FIRST_RESID 430 DATA SEQUENCE GFYIRALFDY DKTKDCGFLS QALSFRFGDV LHVIDAGDEE WWQARRVXXX DATA SEQUENCE XXXXXIGFIP SKRRVERREW SRLKAKDWGX XXXXXXXXXX VLSYETVTQM DATA SEQUENCE EVHYARPIII LGPTKDRAND DLLSEFPDKF GSCVPHTTRX XXXXXXXXRD DATA SEQUENCE YHFVSSREKM EKDIQAHKFI EAGQXXSHLY GTSVQSVREV AEQGKHCILD DATA SEQUENCE VSANAVRRLQ AAHLHPIAIF IRPRSLENVL EINKRITEEQ ARKAFDRATK DATA SEQUENCE LEQEFTECFS AIVEGDSFEE IYHKVKRVIE DLSGPYIWVP A 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 430 G HA2 0.000 nan 3.960 nan 0.000 0.244 430 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 430 G C 0.000 175.000 174.900 0.167 0.000 0.946 430 G CA 0.000 45.126 45.100 0.043 0.000 0.502 431 F N -1.747 118.077 119.950 -0.210 0.000 2.773 431 F HA 0.823 5.350 4.527 -0.000 0.000 0.314 431 F C -2.169 173.414 175.800 -0.361 0.000 1.160 431 F CA -1.870 56.033 58.000 -0.162 0.000 0.920 431 F CB 1.092 40.020 39.000 -0.119 0.000 1.323 431 F HN 0.490 nan 8.300 nan 0.000 0.457 432 Y N 2.553 122.872 120.300 0.032 0.000 2.468 432 Y HA 0.803 5.353 4.550 -0.000 0.000 0.342 432 Y C 0.130 175.974 175.900 -0.094 0.000 1.021 432 Y CA -1.332 56.659 58.100 -0.182 0.000 1.079 432 Y CB 1.969 40.259 38.460 -0.283 0.000 1.226 432 Y HN 0.763 nan 8.280 nan 0.000 0.460 433 I N -0.714 119.790 120.570 -0.109 0.000 2.994 433 I HA 0.726 4.896 4.170 -0.000 0.000 0.306 433 I C -1.260 174.751 176.117 -0.176 0.000 1.195 433 I CA -1.365 59.900 61.300 -0.059 0.000 1.001 433 I CB 2.779 40.743 38.000 -0.060 0.000 1.244 433 I HN 0.545 nan 8.210 nan 0.000 0.437 434 R N 2.944 123.388 120.500 -0.092 0.000 2.445 434 R HA 0.774 5.114 4.340 -0.000 0.000 0.308 434 R C -0.543 175.695 176.300 -0.104 0.000 0.961 434 R CA -0.480 55.515 56.100 -0.174 0.000 0.862 434 R CB 1.886 32.092 30.300 -0.157 0.000 1.144 434 R HN 0.952 nan 8.270 nan 0.000 0.447 435 A N 4.617 127.300 122.820 -0.228 0.000 2.425 435 A HA 0.258 4.578 4.320 -0.000 0.000 0.249 435 A C 0.296 177.678 177.584 -0.337 0.000 1.084 435 A CA -0.273 51.603 52.037 -0.267 0.000 0.781 435 A CB 0.283 18.979 19.000 -0.507 0.000 1.019 435 A HN 0.863 nan 8.150 nan 0.000 0.490 436 L N 2.090 123.225 121.223 -0.146 0.000 2.965 436 L HA 0.357 4.697 4.340 -0.000 0.000 0.254 436 L C -0.755 176.457 176.870 0.570 0.000 1.220 436 L CA 0.021 54.942 54.840 0.135 0.000 1.023 436 L CB -0.816 41.370 42.059 0.211 0.000 1.355 436 L HN 0.786 nan 8.230 nan 0.000 0.545 437 F N -3.758 116.403 119.950 0.352 0.000 2.713 437 F HA 0.538 5.065 4.527 -0.000 0.000 0.311 437 F C -1.254 174.770 175.800 0.374 0.000 1.141 437 F CA -1.385 56.814 58.000 0.332 0.000 0.939 437 F CB 0.805 39.890 39.000 0.143 0.000 1.325 437 F HN -0.264 nan 8.300 nan 0.000 0.453 438 D N 0.843 121.469 120.400 0.377 0.000 2.210 438 D HA 0.257 4.897 4.640 -0.000 0.000 0.249 438 D C -1.732 174.691 176.300 0.206 0.000 1.062 438 D CA 0.145 54.267 54.000 0.203 0.000 0.891 438 D CB 2.270 43.177 40.800 0.179 0.000 1.186 438 D HN 0.686 nan 8.370 nan 0.000 0.432 439 Y N 1.188 121.289 120.300 -0.332 0.000 2.332 439 Y HA 0.233 4.783 4.550 -0.000 0.000 0.325 439 Y C -1.689 174.008 175.900 -0.338 0.000 1.054 439 Y CA -0.656 57.217 58.100 -0.379 0.000 1.119 439 Y CB 1.469 39.439 38.460 -0.817 0.000 1.168 439 Y HN 0.145 nan 8.280 nan 0.000 0.439 440 D N 5.090 125.164 120.400 -0.543 0.000 2.337 440 D HA 0.184 4.824 4.640 -0.000 0.000 0.238 440 D C 0.441 176.510 176.300 -0.386 0.000 1.331 440 D CA 0.393 54.150 54.000 -0.404 0.000 0.967 440 D CB 1.158 41.852 40.800 -0.176 0.000 1.382 440 D HN 0.784 nan 8.370 nan 0.000 0.549 441 K N 0.872 120.979 120.400 -0.488 0.000 2.147 441 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 441 K C 1.738 178.316 176.600 -0.036 0.000 1.049 441 K CA 1.875 58.035 56.287 -0.212 0.000 0.936 441 K CB -0.856 31.610 32.500 -0.056 0.000 0.722 441 K HN 0.413 nan 8.250 nan 0.000 0.446 442 T N 0.364 114.889 114.554 -0.049 0.000 2.777 442 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 442 T C 2.635 177.323 174.700 -0.019 0.000 1.040 442 T CA 2.132 64.221 62.100 -0.018 0.000 1.141 442 T CB -0.260 68.581 68.868 -0.046 0.000 0.868 442 T HN 0.722 nan 8.240 nan 0.000 0.444 443 K N 1.242 121.614 120.400 -0.046 0.000 2.062 443 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 443 K C 2.084 178.668 176.600 -0.026 0.000 1.051 443 K CA 1.980 58.246 56.287 -0.034 0.000 0.941 443 K CB -1.636 30.839 32.500 -0.043 0.000 0.719 443 K HN 0.659 nan 8.250 nan 0.000 0.440 444 D N -0.870 119.505 120.400 -0.042 0.000 2.194 444 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 444 D C 1.856 178.154 176.300 -0.004 0.000 0.964 444 D CA 1.492 55.476 54.000 -0.027 0.000 0.846 444 D CB -0.393 40.379 40.800 -0.048 0.000 0.962 444 D HN 0.549 nan 8.370 nan 0.000 0.490 445 C N -1.500 117.809 119.300 0.016 0.000 3.724 445 C HA 0.640 5.100 4.460 -0.000 0.000 0.327 445 C C 2.178 177.212 174.990 0.073 0.000 1.490 445 C CA 0.006 59.048 59.018 0.041 0.000 1.825 445 C CB 0.413 28.179 27.740 0.043 0.000 2.613 445 C HN 0.904 nan 8.230 nan 0.000 0.692 446 G N 1.255 110.095 108.800 0.067 0.000 2.143 446 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 446 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 446 G C -0.166 174.802 174.900 0.114 0.000 0.991 446 G CA 0.227 45.363 45.100 0.061 0.000 0.689 446 G HN 0.506 nan 8.290 nan 0.000 0.522 447 F N 1.407 121.338 119.950 -0.032 0.000 2.411 447 F HA 0.700 5.227 4.527 0.000 0.000 0.350 447 F C 0.360 176.141 175.800 -0.032 0.000 1.114 447 F CA -1.519 56.464 58.000 -0.029 0.000 1.135 447 F CB 0.604 39.589 39.000 -0.025 0.000 1.120 447 F HN 0.047 nan 8.300 nan 0.000 0.495 448 L N 6.558 127.383 121.223 -0.663 0.000 2.289 448 L HA 0.657 4.997 4.340 -0.000 0.000 0.285 448 L C -0.131 176.234 176.870 -0.841 0.000 1.049 448 L CA -0.346 54.163 54.840 -0.551 0.000 0.804 448 L CB 1.258 43.129 42.059 -0.313 0.000 1.195 448 L HN 0.847 nan 8.230 nan 0.000 0.428 449 S N 0.537 115.949 115.700 -0.481 0.000 2.669 449 S HA 0.069 4.539 4.470 -0.000 0.000 0.266 449 S C -0.131 174.401 174.600 -0.112 0.000 1.149 449 S CA -0.719 57.275 58.200 -0.343 0.000 0.842 449 S CB 1.598 64.582 63.200 -0.359 0.000 1.160 449 S HN 0.262 nan 8.310 nan 0.000 0.487 450 Q N -0.096 119.693 119.800 -0.018 0.000 2.482 450 Q HA 0.488 4.828 4.340 -0.000 0.000 0.209 450 Q C 1.032 177.143 176.000 0.184 0.000 0.961 450 Q CA 0.495 56.358 55.803 0.099 0.000 0.945 450 Q CB -0.826 28.042 28.738 0.218 0.000 1.012 450 Q HN 1.132 nan 8.270 nan 0.000 0.515 451 A N 0.819 123.734 122.820 0.158 0.000 2.540 451 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 451 A C 0.075 177.830 177.584 0.285 0.000 1.061 451 A CA -0.250 51.963 52.037 0.294 0.000 0.758 451 A CB 0.037 19.228 19.000 0.318 0.000 0.991 451 A HN 0.443 nan 8.150 nan 0.000 0.502 452 L N 2.619 124.081 121.223 0.398 0.000 2.350 452 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 452 L C 0.743 177.851 176.870 0.396 0.000 1.099 452 L CA 0.690 55.738 54.840 0.348 0.000 0.808 452 L CB 1.473 43.753 42.059 0.369 0.000 1.149 452 L HN 0.774 nan 8.230 nan 0.000 0.442 453 S N 3.842 119.684 115.700 0.237 0.000 2.451 453 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 453 S C -0.686 174.020 174.600 0.176 0.000 1.116 453 S CA -0.594 57.657 58.200 0.086 0.000 1.093 453 S CB 0.977 64.183 63.200 0.011 0.000 1.017 453 S HN 0.483 nan 8.310 nan 0.000 0.482 454 F N -1.721 118.329 119.950 0.167 0.000 2.686 454 F HA 0.947 5.474 4.527 -0.000 0.000 0.311 454 F C -0.297 175.540 175.800 0.062 0.000 1.128 454 F CA -1.335 56.712 58.000 0.080 0.000 0.946 454 F CB 0.565 39.587 39.000 0.035 0.000 1.336 454 F HN 0.860 nan 8.300 nan 0.000 0.457 455 R N 0.649 121.330 120.500 0.302 0.000 2.828 455 R HA 0.722 5.061 4.340 -0.000 0.000 0.264 455 R C -1.178 175.272 176.300 0.251 0.000 1.022 455 R CA -0.713 55.523 56.100 0.226 0.000 1.021 455 R CB 0.690 31.091 30.300 0.169 0.000 1.163 455 R HN 0.942 nan 8.270 nan 0.000 0.494 456 F N 1.185 121.210 119.950 0.124 0.000 2.629 456 F HA 0.307 4.834 4.527 -0.000 0.000 0.377 456 F C 1.570 177.428 175.800 0.095 0.000 1.101 456 F CA 1.963 60.028 58.000 0.109 0.000 1.301 456 F CB 0.407 39.500 39.000 0.155 0.000 1.062 456 F HN 1.215 nan 8.300 nan 0.000 0.583 457 G N 3.140 111.453 108.800 -0.812 0.000 2.225 457 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 457 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 457 G C -0.035 174.720 174.900 -0.242 0.000 0.988 457 G CA 0.104 44.898 45.100 -0.509 0.000 0.625 457 G HN 0.728 nan 8.290 nan 0.000 0.527 458 D N 0.619 120.917 120.400 -0.171 0.000 2.424 458 D HA 0.408 5.048 4.640 -0.000 0.000 0.244 458 D C 0.645 176.782 176.300 -0.271 0.000 1.134 458 D CA 0.126 54.038 54.000 -0.147 0.000 0.881 458 D CB 1.631 42.403 40.800 -0.047 0.000 1.191 458 D HN 0.149 nan 8.370 nan 0.000 0.445 459 V N 4.143 123.868 119.914 -0.315 0.000 2.432 459 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 459 V C 0.386 176.249 176.094 -0.386 0.000 1.043 459 V CA -0.493 61.515 62.300 -0.486 0.000 0.925 459 V CB 0.867 32.137 31.823 -0.923 0.000 0.985 459 V HN 0.281 nan 8.190 nan 0.000 0.466 460 L N 4.611 125.604 121.223 -0.383 0.000 2.346 460 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 460 L C -0.076 176.594 176.870 -0.333 0.000 1.006 460 L CA -0.598 54.043 54.840 -0.333 0.000 0.817 460 L CB 1.695 43.494 42.059 -0.434 0.000 1.272 460 L HN 0.647 nan 8.230 nan 0.000 0.421 461 H N 2.916 121.723 119.070 -0.438 0.000 2.761 461 H HA 0.376 4.932 4.556 -0.000 0.000 0.284 461 H C -1.112 173.797 175.328 -0.698 0.000 1.105 461 H CA -0.838 54.774 56.048 -0.726 0.000 1.352 461 H CB 1.180 30.647 29.762 -0.491 0.000 1.423 461 H HN 0.316 nan 8.280 nan 0.000 0.464 462 V N 8.758 128.166 119.914 -0.844 0.000 2.389 462 V HA -0.018 4.101 4.120 -0.000 0.000 0.264 462 V C 1.467 177.030 176.094 -0.885 0.000 1.049 462 V CA 0.123 61.844 62.300 -0.964 0.000 0.932 462 V CB 0.372 31.237 31.823 -1.597 0.000 1.011 462 V HN 0.797 nan 8.190 nan 0.000 0.475 463 I N 0.310 120.453 120.570 -0.711 0.000 3.035 463 I HA 0.397 4.567 4.170 -0.000 0.000 0.271 463 I C 0.362 176.281 176.117 -0.330 0.000 1.190 463 I CA 0.719 61.686 61.300 -0.556 0.000 1.472 463 I CB 0.576 38.258 38.000 -0.530 0.000 1.116 463 I HN 0.509 nan 8.210 nan 0.000 0.443 464 D N 1.437 121.660 120.400 -0.295 0.000 2.616 464 D HA 0.496 5.136 4.640 -0.000 0.000 0.238 464 D C -0.230 175.987 176.300 -0.138 0.000 1.354 464 D CA -0.297 53.611 54.000 -0.155 0.000 0.970 464 D CB 2.249 43.007 40.800 -0.070 0.000 1.369 464 D HN 0.220 nan 8.370 nan 0.000 0.585 465 A N 2.476 125.183 122.820 -0.189 0.000 2.545 465 A HA 0.465 4.785 4.320 -0.000 0.000 0.277 465 A C 1.664 179.279 177.584 0.051 0.000 1.301 465 A CA 0.420 52.267 52.037 -0.316 0.000 0.935 465 A CB 0.154 18.736 19.000 -0.696 0.000 1.093 465 A HN 0.542 nan 8.150 nan 0.000 0.519 466 G N -0.206 108.649 108.800 0.091 0.000 2.422 466 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 466 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 466 G C 0.620 175.635 174.900 0.191 0.000 1.146 466 G CA 0.768 45.941 45.100 0.121 0.000 0.769 466 G HN 0.519 nan 8.290 nan 0.000 0.547 467 D N 0.229 120.795 120.400 0.276 0.000 2.312 467 D HA 0.154 4.794 4.640 -0.000 0.000 0.252 467 D C 0.915 177.404 176.300 0.316 0.000 1.150 467 D CA -0.218 53.952 54.000 0.284 0.000 0.870 467 D CB 1.218 42.217 40.800 0.332 0.000 1.153 467 D HN 0.175 nan 8.370 nan 0.000 0.457 468 E N 2.388 122.710 120.200 0.204 0.000 2.160 468 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 468 E C 1.272 177.884 176.600 0.020 0.000 0.991 468 E CA 1.182 57.669 56.400 0.146 0.000 0.810 468 E CB 0.272 30.024 29.700 0.087 0.000 0.742 468 E HN 0.497 nan 8.360 nan 0.000 0.466 469 E N -1.076 119.112 120.200 -0.021 0.000 2.166 469 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 469 E C -0.170 176.075 176.600 -0.591 0.000 0.967 469 E CA 0.464 56.676 56.400 -0.313 0.000 0.840 469 E CB 0.184 29.736 29.700 -0.245 0.000 0.795 469 E HN 0.223 nan 8.360 nan 0.000 0.470 470 W N 0.179 121.517 121.300 0.064 0.000 2.600 470 W HA 0.292 4.952 4.660 0.000 0.000 0.325 470 W C -0.569 176.218 176.519 0.446 0.000 1.034 470 W CA -0.884 56.557 57.345 0.159 0.000 1.226 470 W CB 0.784 30.286 29.460 0.070 0.000 1.379 470 W HN -0.144 nan 8.180 nan 0.000 0.466 471 W N 2.604 124.146 121.300 0.403 0.000 2.438 471 W HA 0.428 5.088 4.660 -0.000 0.000 0.324 471 W C 0.019 176.662 176.519 0.207 0.000 1.119 471 W CA -1.710 55.773 57.345 0.231 0.000 1.221 471 W CB 0.961 30.437 29.460 0.027 0.000 1.253 471 W HN 0.210 nan 8.180 nan 0.000 0.555 472 Q N 1.541 121.454 119.800 0.188 0.000 2.257 472 Q HA 0.634 4.974 4.340 -0.000 0.000 0.255 472 Q C -0.560 175.287 176.000 -0.255 0.000 0.920 472 Q CA -0.038 55.625 55.803 -0.233 0.000 0.927 472 Q CB 1.230 29.755 28.738 -0.355 0.000 1.229 472 Q HN 0.571 nan 8.270 nan 0.000 0.433 473 A N 3.523 126.182 122.820 -0.268 0.000 2.536 473 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 473 A C -1.746 175.707 177.584 -0.217 0.000 1.119 473 A CA -0.940 50.917 52.037 -0.300 0.000 0.654 473 A CB 1.376 20.206 19.000 -0.284 0.000 1.291 473 A HN 0.855 nan 8.150 nan 0.000 0.439 474 R N 0.205 120.586 120.500 -0.198 0.000 2.668 474 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 474 R C -1.071 175.187 176.300 -0.071 0.000 1.019 474 R CA -0.936 55.103 56.100 -0.100 0.000 0.894 474 R CB 1.357 31.604 30.300 -0.088 0.000 1.228 474 R HN 0.674 nan 8.270 nan 0.000 0.460 475 R N 1.460 121.942 120.500 -0.029 0.000 2.537 475 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 475 R C 0.197 176.490 176.300 -0.011 0.000 1.058 475 R CA -0.340 55.740 56.100 -0.033 0.000 1.057 475 R CB 0.829 31.136 30.300 0.011 0.000 0.973 475 R HN 0.326 nan 8.270 nan 0.000 0.438 486 G N 4.895 113.607 108.800 -0.146 0.000 2.753 486 G HA2 0.634 4.594 3.960 -0.000 0.000 0.303 486 G HA3 0.634 4.594 3.960 -0.000 0.000 0.303 486 G C -1.694 173.062 174.900 -0.241 0.000 1.242 486 G CA -0.602 44.407 45.100 -0.151 0.000 0.810 486 G HN 0.276 nan 8.290 nan 0.000 0.515 487 F N 0.606 120.646 119.950 0.150 0.000 2.458 487 F HA 0.729 5.256 4.527 -0.000 0.000 0.330 487 F C 0.616 176.664 175.800 0.415 0.000 1.082 487 F CA -0.663 57.489 58.000 0.254 0.000 0.995 487 F CB 2.071 41.183 39.000 0.187 0.000 1.170 487 F HN 0.469 nan 8.300 nan 0.000 0.478 488 I N 0.558 121.530 120.570 0.671 0.000 2.828 488 I HA 0.616 4.786 4.170 -0.000 0.000 0.302 488 I C -2.915 173.444 176.117 0.404 0.000 1.101 488 I CA -2.822 58.808 61.300 0.550 0.000 1.031 488 I CB 2.451 40.687 38.000 0.394 0.000 1.231 488 I HN 0.204 nan 8.210 nan 0.000 0.427 489 P HA 0.063 nan 4.420 nan 0.000 0.271 489 P C -0.091 176.972 177.300 -0.395 0.000 1.216 489 P CA 0.097 62.911 63.100 -0.476 0.000 0.776 489 P CB 1.089 32.459 31.700 -0.549 0.000 0.881 490 S N 2.188 117.434 115.700 -0.757 0.000 2.600 490 S HA 0.071 4.540 4.470 -0.000 0.000 0.265 490 S C 1.435 175.557 174.600 -0.797 0.000 1.325 490 S CA -0.359 57.012 58.200 -1.382 0.000 1.002 490 S CB 0.738 63.196 63.200 -1.237 0.000 0.921 490 S HN 0.528 nan 8.310 nan 0.000 0.554 491 K N 0.913 120.775 120.400 -0.896 0.000 2.032 491 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 491 K C 2.463 178.954 176.600 -0.181 0.000 1.048 491 K CA 1.579 57.747 56.287 -0.198 0.000 0.927 491 K CB -0.296 32.250 32.500 0.077 0.000 0.712 491 K HN 0.746 nan 8.250 nan 0.000 0.441 492 R N 0.729 121.118 120.500 -0.185 0.000 2.096 492 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 492 R C 2.484 178.687 176.300 -0.162 0.000 1.139 492 R CA 1.934 57.971 56.100 -0.105 0.000 0.952 492 R CB -0.235 30.025 30.300 -0.067 0.000 0.854 492 R HN 0.181 nan 8.270 nan 0.000 0.436 493 R N -0.048 120.282 120.500 -0.284 0.000 2.066 493 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 493 R C 2.161 178.281 176.300 -0.300 0.000 1.131 493 R CA 1.693 57.603 56.100 -0.317 0.000 0.955 493 R CB -0.183 29.814 30.300 -0.505 0.000 0.851 493 R HN 0.156 nan 8.270 nan 0.000 0.432 494 V N 1.528 121.233 119.914 -0.348 0.000 2.261 494 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 494 V C 2.105 177.985 176.094 -0.357 0.000 1.047 494 V CA 2.145 64.195 62.300 -0.416 0.000 1.015 494 V CB -0.475 31.010 31.823 -0.563 0.000 0.642 494 V HN 0.444 nan 8.190 nan 0.000 0.446 495 E N -0.075 119.966 120.200 -0.265 0.000 2.072 495 E HA -0.225 4.124 4.350 -0.000 0.000 0.191 495 E C 2.411 178.942 176.600 -0.114 0.000 0.985 495 E CA 0.978 57.233 56.400 -0.242 0.000 0.801 495 E CB -0.303 29.357 29.700 -0.067 0.000 0.750 495 E HN 0.440 nan 8.360 nan 0.000 0.452 496 R N 1.385 121.886 120.500 0.002 0.000 2.119 496 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 496 R C 2.408 178.707 176.300 -0.002 0.000 1.146 496 R CA 1.353 57.493 56.100 0.067 0.000 0.962 496 R CB -0.122 30.174 30.300 -0.007 0.000 0.863 496 R HN -0.002 nan 8.270 nan 0.000 0.442 497 R N 0.593 121.028 120.500 -0.108 0.000 2.092 497 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 497 R C 1.636 177.842 176.300 -0.156 0.000 1.119 497 R CA 1.687 57.710 56.100 -0.128 0.000 0.970 497 R CB -0.119 30.075 30.300 -0.176 0.000 0.864 497 R HN 0.239 nan 8.270 nan 0.000 0.440 498 E N -0.775 119.270 120.200 -0.259 0.000 2.046 498 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 498 E C 1.791 178.210 176.600 -0.302 0.000 0.982 498 E CA 1.410 57.592 56.400 -0.365 0.000 0.800 498 E CB -0.398 28.945 29.700 -0.595 0.000 0.756 498 E HN 0.343 nan 8.360 nan 0.000 0.449 499 W N 0.134 121.373 121.300 -0.102 0.000 2.363 499 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 499 W C 2.755 179.223 176.519 -0.086 0.000 1.212 499 W CA 0.957 58.247 57.345 -0.090 0.000 1.260 499 W CB -0.431 28.980 29.460 -0.082 0.000 1.131 499 W HN 0.049 nan 8.180 nan 0.000 0.530 500 S N 0.723 116.497 115.700 0.122 0.000 2.382 500 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 500 S C 2.307 176.913 174.600 0.009 0.000 1.027 500 S CA 2.040 60.270 58.200 0.050 0.000 0.991 500 S CB -0.341 62.867 63.200 0.014 0.000 0.823 500 S HN 0.268 nan 8.310 nan 0.000 0.469 501 R N 1.229 121.713 120.500 -0.027 0.000 2.070 501 R HA 0.174 4.514 4.340 -0.000 0.000 0.233 501 R C 2.438 178.715 176.300 -0.038 0.000 1.137 501 R CA 1.735 57.806 56.100 -0.048 0.000 0.945 501 R CB -1.681 28.568 30.300 -0.086 0.000 0.845 501 R HN 0.603 nan 8.270 nan 0.000 0.430 502 L N 0.633 121.839 121.223 -0.029 0.000 2.046 502 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 502 L C 3.382 180.239 176.870 -0.022 0.000 1.077 502 L CA 1.963 56.793 54.840 -0.017 0.000 0.747 502 L CB -0.652 41.429 42.059 0.037 0.000 0.896 502 L HN 0.575 nan 8.230 nan 0.000 0.432 503 K N 0.393 120.799 120.400 0.010 0.000 2.280 503 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 503 K C 2.063 178.631 176.600 -0.052 0.000 1.047 503 K CA 1.285 57.551 56.287 -0.035 0.000 0.942 503 K CB -1.071 31.431 32.500 0.003 0.000 0.739 503 K HN 0.457 nan 8.250 nan 0.000 0.457 504 A N 0.901 123.703 122.820 -0.031 0.000 2.121 504 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 504 A C 2.062 179.625 177.584 -0.035 0.000 1.154 504 A CA 1.582 53.605 52.037 -0.023 0.000 0.679 504 A CB -0.075 18.915 19.000 -0.017 0.000 0.795 504 A HN 0.580 nan 8.150 nan 0.000 0.458 505 K N 0.257 120.617 120.400 -0.066 0.000 2.358 505 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 505 K C -0.718 175.792 176.600 -0.149 0.000 1.025 505 K CA -0.255 55.986 56.287 -0.076 0.000 1.104 505 K CB 0.351 32.810 32.500 -0.068 0.000 0.855 505 K HN 0.300 nan 8.250 nan 0.000 0.531 506 D N 0.938 121.179 120.400 -0.266 0.000 2.506 506 D HA -0.131 4.509 4.640 -0.000 0.000 0.234 506 D C 0.184 176.196 176.300 -0.481 0.000 1.143 506 D CA 0.526 54.139 54.000 -0.644 0.000 0.871 506 D CB 0.195 40.453 40.800 -0.904 0.000 1.190 506 D HN 0.210 nan 8.370 nan 0.000 0.459 507 W N -0.576 120.727 121.300 0.006 0.000 4.973 507 W HA -0.193 4.467 4.660 -0.000 0.000 0.350 507 W C 0.841 177.363 176.519 0.004 0.000 1.280 507 W CA -0.041 57.306 57.345 0.003 0.000 0.854 507 W CB -1.843 27.618 29.460 0.001 0.000 2.367 507 W HN 0.494 nan 8.180 nan 0.000 1.511 521 L N 3.835 124.913 121.223 -0.241 0.000 2.362 521 L HA 0.850 5.190 4.340 -0.000 0.000 0.271 521 L C 0.686 177.472 176.870 -0.139 0.000 1.002 521 L CA -0.055 54.717 54.840 -0.113 0.000 0.818 521 L CB 2.365 44.415 42.059 -0.016 0.000 1.298 521 L HN 0.832 nan 8.230 nan 0.000 0.420 522 S N 0.363 116.016 115.700 -0.078 0.000 4.640 522 S HA 0.381 4.851 4.470 -0.000 0.000 0.157 522 S C -0.477 174.027 174.600 -0.160 0.000 0.963 522 S CA -0.360 57.722 58.200 -0.196 0.000 1.235 522 S CB 0.232 63.262 63.200 -0.284 0.000 1.848 522 S HN 0.411 nan 8.310 nan 0.000 0.751 523 Y N 2.028 122.431 120.300 0.172 0.000 2.609 523 Y HA 0.698 5.248 4.550 -0.000 0.000 0.342 523 Y C -0.782 175.177 175.900 0.099 0.000 1.058 523 Y CA -1.055 57.112 58.100 0.112 0.000 1.055 523 Y CB 1.647 40.186 38.460 0.131 0.000 1.292 523 Y HN 0.624 nan 8.280 nan 0.000 0.476 524 E N -0.648 119.700 120.200 0.247 0.000 2.292 524 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 524 E C -1.291 175.406 176.600 0.162 0.000 0.881 524 E CA -1.194 55.309 56.400 0.171 0.000 0.754 524 E CB 1.919 31.686 29.700 0.112 0.000 1.201 524 E HN 0.556 nan 8.360 nan 0.000 0.425 525 T N 0.088 114.741 114.554 0.167 0.000 2.919 525 T HA 0.425 4.775 4.350 -0.000 0.000 0.302 525 T C 0.544 175.337 174.700 0.155 0.000 1.031 525 T CA -0.338 61.868 62.100 0.176 0.000 1.127 525 T CB 0.795 69.755 68.868 0.153 0.000 0.952 525 T HN 0.681 nan 8.240 nan 0.000 0.540 526 V N -0.098 119.926 119.914 0.183 0.000 3.040 526 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 526 V C -0.283 176.006 176.094 0.326 0.000 1.115 526 V CA -0.937 61.495 62.300 0.220 0.000 0.998 526 V CB 1.887 33.835 31.823 0.208 0.000 1.042 526 V HN 1.075 nan 8.190 nan 0.000 0.433 527 T N 1.984 116.710 114.554 0.286 0.000 2.916 527 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 527 T C -0.865 173.849 174.700 0.024 0.000 1.055 527 T CA -0.419 61.794 62.100 0.189 0.000 1.009 527 T CB 1.875 70.789 68.868 0.077 0.000 1.118 527 T HN 0.954 nan 8.240 nan 0.000 0.497 528 Q N 2.110 121.706 119.800 -0.339 0.000 2.230 528 Q HA 0.688 5.028 4.340 -0.000 0.000 0.253 528 Q C -0.940 174.863 176.000 -0.328 0.000 0.919 528 Q CA -0.650 54.726 55.803 -0.711 0.000 0.908 528 Q CB 0.752 28.758 28.738 -1.220 0.000 1.245 528 Q HN 0.737 nan 8.270 nan 0.000 0.437 529 M N 0.521 119.968 119.600 -0.256 0.000 2.575 529 M HA 0.526 5.006 4.480 -0.000 0.000 0.284 529 M C -1.328 174.873 176.300 -0.166 0.000 1.253 529 M CA -0.983 54.239 55.300 -0.131 0.000 0.861 529 M CB 2.103 34.647 32.600 -0.094 0.000 1.733 529 M HN 0.509 nan 8.290 nan 0.000 0.462 530 E N 1.399 121.470 120.200 -0.215 0.000 2.301 530 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 530 E C -1.785 174.478 176.600 -0.561 0.000 1.030 530 E CA -0.780 55.279 56.400 -0.569 0.000 0.852 530 E CB 1.724 31.019 29.700 -0.675 0.000 1.060 530 E HN 0.615 nan 8.360 nan 0.000 0.401 531 V N 4.302 123.790 119.914 -0.709 0.000 2.715 531 V HA 0.207 4.327 4.120 -0.000 0.000 0.310 531 V C -0.025 175.578 176.094 -0.818 0.000 1.054 531 V CA -0.583 61.293 62.300 -0.707 0.000 0.928 531 V CB 1.831 33.181 31.823 -0.789 0.000 1.007 531 V HN 0.804 nan 8.190 nan 0.000 0.437 532 H N 3.788 122.699 119.070 -0.265 0.000 2.592 532 H HA 0.251 4.807 4.556 -0.000 0.000 0.279 532 H C -0.681 174.640 175.328 -0.013 0.000 1.089 532 H CA 0.247 56.228 56.048 -0.111 0.000 1.150 532 H CB 0.446 30.207 29.762 -0.002 0.000 1.575 532 H HN 0.698 nan 8.280 nan 0.000 0.547 533 Y N -1.398 118.908 120.300 0.011 0.000 2.638 533 Y HA 0.742 5.292 4.550 -0.000 0.000 0.339 533 Y C -0.623 175.259 175.900 -0.030 0.000 1.084 533 Y CA -1.945 56.154 58.100 -0.001 0.000 1.068 533 Y CB 0.761 39.237 38.460 0.028 0.000 1.294 533 Y HN -0.074 nan 8.280 nan 0.000 0.480 534 A N 2.114 125.003 122.820 0.115 0.000 2.366 534 A HA 0.488 4.808 4.320 -0.000 0.000 0.272 534 A C -0.099 177.659 177.584 0.289 0.000 1.135 534 A CA -0.887 51.142 52.037 -0.013 0.000 0.804 534 A CB 0.080 18.910 19.000 -0.284 0.000 1.064 534 A HN 0.785 nan 8.150 nan 0.000 0.499 535 R N 2.753 123.458 120.500 0.342 0.000 2.522 535 R HA 0.191 4.531 4.340 -0.000 0.000 0.284 535 R C -2.486 174.058 176.300 0.406 0.000 1.032 535 R CA -1.084 55.261 56.100 0.408 0.000 1.049 535 R CB -0.040 30.413 30.300 0.255 0.000 0.956 535 R HN 0.458 nan 8.270 nan 0.000 0.422 536 P HA 0.041 nan 4.420 nan 0.000 0.270 536 P C -0.518 176.899 177.300 0.196 0.000 1.223 536 P CA 0.133 63.369 63.100 0.227 0.000 0.785 536 P CB 0.594 32.387 31.700 0.155 0.000 0.923 537 I N 2.684 123.361 120.570 0.179 0.000 2.465 537 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 537 I C 0.059 176.237 176.117 0.102 0.000 1.014 537 I CA -0.453 60.925 61.300 0.130 0.000 1.093 537 I CB 1.195 39.279 38.000 0.139 0.000 1.267 537 I HN 0.251 nan 8.210 nan 0.000 0.431 538 I N 6.828 127.448 120.570 0.083 0.000 2.466 538 I HA 0.396 4.566 4.170 -0.000 0.000 0.279 538 I C -0.212 175.932 176.117 0.045 0.000 1.033 538 I CA -0.312 61.028 61.300 0.066 0.000 1.123 538 I CB 1.506 39.549 38.000 0.072 0.000 1.237 538 I HN 0.339 nan 8.210 nan 0.000 0.460 539 I N 6.807 127.396 120.570 0.032 0.000 2.365 539 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 539 I C -0.301 175.825 176.117 0.016 0.000 1.004 539 I CA -0.349 60.959 61.300 0.013 0.000 1.311 539 I CB 1.165 39.175 38.000 0.016 0.000 1.401 539 I HN 0.358 nan 8.210 nan 0.000 0.491 540 L N 4.863 126.091 121.223 0.007 0.000 2.309 540 L HA 0.914 5.254 4.340 -0.000 0.000 0.261 540 L C 0.324 177.247 176.870 0.088 0.000 1.021 540 L CA -0.636 54.236 54.840 0.054 0.000 0.823 540 L CB 1.924 44.013 42.059 0.050 0.000 1.366 540 L HN 0.837 nan 8.230 nan 0.000 0.423 541 G N 0.960 109.845 108.800 0.143 0.000 2.655 541 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.680 541 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.680 541 G C -3.125 171.795 174.900 0.032 0.000 1.302 541 G CA -1.256 43.902 45.100 0.097 0.000 0.872 541 G HN 0.380 nan 8.290 nan 0.000 0.540 542 P HA 0.282 nan 4.420 nan 0.000 0.265 542 P C 1.031 178.359 177.300 0.045 0.000 1.193 542 P CA 2.269 65.388 63.100 0.032 0.000 0.765 542 P CB 0.579 32.301 31.700 0.038 0.000 0.823 543 T N -0.262 114.320 114.554 0.046 0.000 6.386 543 T HA -0.298 4.051 4.350 -0.000 0.000 0.278 543 T C 1.076 175.843 174.700 0.111 0.000 2.163 543 T CA 1.639 63.777 62.100 0.064 0.000 3.541 543 T CB -2.509 66.476 68.868 0.195 0.000 1.383 543 T HN 0.587 nan 8.240 nan 0.000 1.186 544 K N 1.321 121.766 120.400 0.074 0.000 2.103 544 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 544 K C 1.688 178.326 176.600 0.064 0.000 1.048 544 K CA 1.937 58.267 56.287 0.073 0.000 0.930 544 K CB -0.247 32.280 32.500 0.044 0.000 0.716 544 K HN 0.448 nan 8.250 nan 0.000 0.444 545 D N 0.820 121.237 120.400 0.028 0.000 2.117 545 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 545 D C 2.069 178.363 176.300 -0.010 0.000 0.987 545 D CA 1.131 55.133 54.000 0.004 0.000 0.829 545 D CB -0.139 40.651 40.800 -0.018 0.000 0.961 545 D HN 0.360 nan 8.370 nan 0.000 0.460 546 R N 0.827 121.293 120.500 -0.056 0.000 2.073 546 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 546 R C 2.186 178.514 176.300 0.048 0.000 1.134 546 R CA 1.522 57.531 56.100 -0.152 0.000 0.952 546 R CB -0.156 29.829 30.300 -0.525 0.000 0.850 546 R HN 0.067 nan 8.270 nan 0.000 0.433 547 A N 1.149 124.135 122.820 0.278 0.000 1.933 547 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 547 A C 1.791 179.502 177.584 0.211 0.000 1.175 547 A CA 1.636 53.923 52.037 0.417 0.000 0.628 547 A CB -0.594 18.621 19.000 0.358 0.000 0.814 547 A HN 0.411 nan 8.150 nan 0.000 0.444 548 N N 0.634 119.397 118.700 0.105 0.000 2.058 548 N HA -0.130 4.609 4.740 -0.000 0.000 0.191 548 N C 1.232 176.765 175.510 0.037 0.000 1.037 548 N CA 1.640 54.718 53.050 0.047 0.000 0.848 548 N CB -0.482 38.027 38.487 0.036 0.000 1.021 548 N HN 0.453 nan 8.380 nan 0.000 0.422 549 D N 0.970 121.386 120.400 0.027 0.000 2.117 549 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 549 D C 1.124 177.433 176.300 0.015 0.000 0.987 549 D CA 0.985 54.991 54.000 0.009 0.000 0.829 549 D CB -0.321 40.465 40.800 -0.024 0.000 0.961 549 D HN 0.241 nan 8.370 nan 0.000 0.460 550 D N 0.383 120.793 120.400 0.016 0.000 2.144 550 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 550 D C 2.343 178.731 176.300 0.148 0.000 0.978 550 D CA 0.289 54.289 54.000 0.001 0.000 0.833 550 D CB -0.329 40.343 40.800 -0.214 0.000 0.961 550 D HN 0.221 nan 8.370 nan 0.000 0.470 551 L N 0.004 121.332 121.223 0.176 0.000 2.083 551 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 551 L C 2.398 179.314 176.870 0.075 0.000 1.083 551 L CA 0.655 55.514 54.840 0.031 0.000 0.752 551 L CB -0.283 41.480 42.059 -0.492 0.000 0.899 551 L HN 0.058 nan 8.230 nan 0.000 0.433 552 L N -0.689 120.577 121.223 0.072 0.000 2.109 552 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 552 L C 2.824 179.769 176.870 0.125 0.000 1.086 552 L CA 1.472 56.397 54.840 0.142 0.000 0.760 552 L CB -0.425 41.691 42.059 0.095 0.000 0.910 552 L HN 0.366 nan 8.230 nan 0.000 0.437 553 S N -1.228 114.512 115.700 0.065 0.000 2.406 553 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 553 S C 1.835 176.417 174.600 -0.030 0.000 1.030 553 S CA 0.740 58.951 58.200 0.019 0.000 0.958 553 S CB -0.181 63.012 63.200 -0.012 0.000 0.811 553 S HN 0.417 nan 8.310 nan 0.000 0.489 554 E N 0.297 120.454 120.200 -0.072 0.000 2.152 554 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 554 E C -0.564 175.635 176.600 -0.670 0.000 0.983 554 E CA 0.658 56.828 56.400 -0.384 0.000 0.818 554 E CB 0.114 29.574 29.700 -0.400 0.000 0.758 554 E HN 0.668 nan 8.360 nan 0.000 0.467 555 F N -0.910 119.174 119.950 0.223 0.000 2.646 555 F HA 0.325 4.852 4.527 -0.000 0.000 0.336 555 F C -2.214 173.763 175.800 0.294 0.000 1.437 555 F CA -1.845 56.326 58.000 0.285 0.000 1.142 555 F CB 1.511 40.781 39.000 0.449 0.000 1.530 555 F HN -0.067 nan 8.300 nan 0.000 0.591 556 P HA -0.129 nan 4.420 nan 0.000 0.219 556 P C 1.502 178.902 177.300 0.167 0.000 1.146 556 P CA 2.166 65.387 63.100 0.201 0.000 0.808 556 P CB 0.122 31.889 31.700 0.111 0.000 0.779 557 D N -0.751 119.743 120.400 0.157 0.000 2.269 557 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 557 D C 1.984 178.296 176.300 0.019 0.000 0.963 557 D CA 1.733 55.783 54.000 0.083 0.000 0.864 557 D CB -0.882 39.965 40.800 0.079 0.000 0.936 557 D HN 0.300 nan 8.370 nan 0.000 0.505 558 K N -0.873 119.542 120.400 0.025 0.000 2.335 558 K HA 0.522 4.842 4.320 -0.000 0.000 0.195 558 K C 0.235 176.523 176.600 -0.520 0.000 1.058 558 K CA 0.111 56.213 56.287 -0.307 0.000 0.988 558 K CB 0.188 32.411 32.500 -0.463 0.000 0.880 558 K HN 0.443 nan 8.250 nan 0.000 0.513 559 F N -0.565 119.473 119.950 0.147 0.000 2.551 559 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 559 F C 0.698 176.563 175.800 0.108 0.000 1.089 559 F CA -1.377 56.712 58.000 0.149 0.000 0.915 559 F CB 2.679 41.791 39.000 0.186 0.000 1.186 559 F HN 0.127 nan 8.300 nan 0.000 0.456 560 G N 0.255 109.213 108.800 0.263 0.000 2.672 560 G HA2 0.586 4.546 3.960 -0.000 0.000 0.292 560 G HA3 0.586 4.546 3.960 -0.000 0.000 0.292 560 G C -1.694 173.289 174.900 0.138 0.000 1.375 560 G CA -0.865 44.331 45.100 0.160 0.000 0.890 560 G HN 0.531 nan 8.290 nan 0.000 0.476 561 S N -1.003 114.748 115.700 0.085 0.000 2.509 561 S HA 0.539 5.009 4.470 -0.000 0.000 0.297 561 S C 0.575 175.193 174.600 0.030 0.000 1.118 561 S CA -0.601 57.634 58.200 0.057 0.000 1.074 561 S CB 0.992 64.207 63.200 0.026 0.000 1.038 561 S HN 1.091 nan 8.310 nan 0.000 0.498 562 C N 1.326 120.646 119.300 0.033 0.000 2.403 562 C HA 0.769 5.229 4.460 -0.000 0.000 0.361 562 C C 0.288 175.263 174.990 -0.024 0.000 1.274 562 C CA -0.836 58.197 59.018 0.025 0.000 2.433 562 C CB -0.565 27.210 27.740 0.059 0.000 2.323 562 C HN 0.528 nan 8.230 nan 0.000 0.614 563 V N 4.185 124.079 119.914 -0.033 0.000 2.353 563 V HA 0.326 4.446 4.120 -0.000 0.000 0.264 563 V C -1.459 174.616 176.094 -0.031 0.000 1.049 563 V CA -0.693 61.520 62.300 -0.146 0.000 0.896 563 V CB 0.314 31.943 31.823 -0.323 0.000 1.025 563 V HN 0.851 nan 8.190 nan 0.000 0.475 564 P HA 0.218 nan 4.420 nan 0.000 0.274 564 P C -0.515 176.888 177.300 0.172 0.000 1.237 564 P CA -0.294 62.895 63.100 0.148 0.000 0.793 564 P CB 0.933 32.745 31.700 0.187 0.000 0.977 565 H N -0.329 118.917 119.070 0.292 0.000 2.482 565 H HA 0.440 4.996 4.556 -0.000 0.000 0.344 565 H C 0.047 175.375 175.328 -0.000 0.000 1.151 565 H CA 0.288 56.464 56.048 0.212 0.000 1.300 565 H CB 1.650 31.632 29.762 0.366 0.000 1.494 565 H HN 0.365 nan 8.280 nan 0.000 0.542 566 T N -0.016 114.476 114.554 -0.103 0.000 2.932 566 T HA 0.115 4.465 4.350 -0.000 0.000 0.318 566 T C 0.842 175.347 174.700 -0.324 0.000 1.265 566 T CA -0.411 61.398 62.100 -0.485 0.000 1.036 566 T CB 0.990 69.290 68.868 -0.947 0.000 1.209 566 T HN 0.720 nan 8.240 nan 0.000 0.484 567 T N -0.042 114.319 114.554 -0.323 0.000 3.081 567 T HA 0.351 4.701 4.350 -0.000 0.000 0.250 567 T C 1.287 175.853 174.700 -0.223 0.000 1.100 567 T CA 0.576 62.587 62.100 -0.149 0.000 1.038 567 T CB -0.303 68.534 68.868 -0.051 0.000 0.962 567 T HN 0.861 nan 8.240 nan 0.000 0.516 579 D N -0.578 119.796 120.400 -0.042 0.000 2.290 579 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 579 D C -0.115 175.920 176.300 -0.441 0.000 0.967 579 D CA 1.308 55.219 54.000 -0.147 0.000 0.893 579 D CB 0.412 41.274 40.800 0.103 0.000 1.037 579 D HN 0.042 nan 8.370 nan 0.000 0.477 580 Y N -0.725 119.421 120.300 -0.256 0.000 2.605 580 Y HA 0.297 4.847 4.550 -0.000 0.000 0.343 580 Y C 0.071 175.584 175.900 -0.646 0.000 1.036 580 Y CA -0.956 56.809 58.100 -0.557 0.000 1.065 580 Y CB 1.466 39.369 38.460 -0.928 0.000 1.288 580 Y HN -0.095 nan 8.280 nan 0.000 0.481 581 H N 2.341 121.207 119.070 -0.340 0.000 2.690 581 H HA 0.257 4.812 4.556 -0.000 0.000 0.289 581 H C -1.166 174.009 175.328 -0.255 0.000 1.089 581 H CA -0.665 55.209 56.048 -0.291 0.000 1.299 581 H CB 0.068 29.406 29.762 -0.708 0.000 1.405 581 H HN 0.398 nan 8.280 nan 0.000 0.463 582 F N 2.296 122.321 119.950 0.126 0.000 2.427 582 F HA 0.158 4.685 4.527 -0.000 0.000 0.352 582 F C 0.640 176.497 175.800 0.095 0.000 1.100 582 F CA -0.419 57.622 58.000 0.068 0.000 1.191 582 F CB 0.832 39.840 39.000 0.012 0.000 1.128 582 F HN 0.116 nan 8.300 nan 0.000 0.533 583 V N 3.175 123.206 119.914 0.195 0.000 2.409 583 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 583 V C 0.769 176.921 176.094 0.096 0.000 1.020 583 V CA -0.056 62.334 62.300 0.149 0.000 0.848 583 V CB 0.867 32.767 31.823 0.128 0.000 0.990 583 V HN 1.035 nan 8.190 nan 0.000 0.430 584 S N 3.065 118.815 115.700 0.084 0.000 2.371 584 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 584 S C 1.277 175.900 174.600 0.038 0.000 1.029 584 S CA 1.448 59.680 58.200 0.053 0.000 0.978 584 S CB 0.040 63.267 63.200 0.044 0.000 0.833 584 S HN 0.644 nan 8.310 nan 0.000 0.466 585 S N 0.095 115.818 115.700 0.038 0.000 2.457 585 S HA 0.556 5.026 4.470 -0.000 0.000 0.289 585 S C 1.283 175.895 174.600 0.021 0.000 1.163 585 S CA 0.241 58.457 58.200 0.027 0.000 1.078 585 S CB 1.388 64.603 63.200 0.024 0.000 0.987 585 S HN 0.623 nan 8.310 nan 0.000 0.482 586 R N 2.965 123.475 120.500 0.017 0.000 2.090 586 R HA 0.101 4.441 4.340 -0.000 0.000 0.228 586 R C 2.293 178.592 176.300 -0.001 0.000 1.110 586 R CA 1.959 58.063 56.100 0.006 0.000 0.973 586 R CB -2.060 28.247 30.300 0.012 0.000 0.869 586 R HN 0.924 nan 8.270 nan 0.000 0.440 587 E N 0.625 120.827 120.200 0.004 0.000 2.051 587 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 587 E C 2.535 179.137 176.600 0.004 0.000 0.991 587 E CA 2.442 58.843 56.400 0.002 0.000 0.799 587 E CB -1.081 28.622 29.700 0.004 0.000 0.748 587 E HN 0.800 nan 8.360 nan 0.000 0.449 588 K N -0.222 120.185 120.400 0.011 0.000 2.097 588 K HA 0.099 4.419 4.320 -0.000 0.000 0.206 588 K C 2.250 178.864 176.600 0.023 0.000 1.049 588 K CA 2.006 58.303 56.287 0.016 0.000 0.933 588 K CB -0.646 31.868 32.500 0.023 0.000 0.717 588 K HN 0.457 nan 8.250 nan 0.000 0.442 589 M N 1.236 120.846 119.600 0.016 0.000 2.067 589 M HA -0.051 4.429 4.480 -0.000 0.000 0.260 589 M C 2.383 178.674 176.300 -0.014 0.000 1.069 589 M CA 2.712 58.015 55.300 0.004 0.000 1.117 589 M CB -0.512 32.063 32.600 -0.043 0.000 1.334 589 M HN 0.526 nan 8.290 nan 0.000 0.407 590 E N 0.474 120.658 120.200 -0.026 0.000 2.160 590 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 590 E C 1.970 178.562 176.600 -0.014 0.000 0.991 590 E CA 2.106 58.487 56.400 -0.031 0.000 0.810 590 E CB -1.041 28.644 29.700 -0.025 0.000 0.742 590 E HN 0.771 nan 8.360 nan 0.000 0.466 591 K N -0.101 120.298 120.400 -0.002 0.000 2.062 591 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 591 K C 2.037 178.640 176.600 0.005 0.000 1.051 591 K CA 1.089 57.373 56.287 -0.006 0.000 0.941 591 K CB 0.020 32.518 32.500 -0.004 0.000 0.719 591 K HN 0.277 nan 8.250 nan 0.000 0.440 592 D N 1.229 121.660 120.400 0.051 0.000 2.144 592 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 592 D C 1.878 178.278 176.300 0.166 0.000 0.984 592 D CA 0.988 55.044 54.000 0.094 0.000 0.834 592 D CB -0.134 40.767 40.800 0.168 0.000 0.955 592 D HN 0.176 nan 8.370 nan 0.000 0.465 593 I N 0.868 121.551 120.570 0.190 0.000 2.179 593 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 593 I C 2.973 179.082 176.117 -0.013 0.000 1.088 593 I CA 1.615 63.013 61.300 0.162 0.000 1.357 593 I CB -0.572 37.423 38.000 -0.008 0.000 1.051 593 I HN 0.048 nan 8.210 nan 0.000 0.409 594 Q N 0.653 120.407 119.800 -0.076 0.000 2.226 594 Q HA -0.013 4.326 4.340 -0.000 0.000 0.204 594 Q C 2.077 177.858 176.000 -0.365 0.000 0.975 594 Q CA 1.518 57.209 55.803 -0.187 0.000 0.866 594 Q CB -0.927 27.749 28.738 -0.104 0.000 0.915 594 Q HN 0.651 nan 8.270 nan 0.000 0.440 595 A N -0.429 122.261 122.820 -0.217 0.000 2.302 595 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 595 A C 0.186 177.702 177.584 -0.115 0.000 1.243 595 A CA 0.363 52.297 52.037 -0.172 0.000 0.856 595 A CB -0.407 18.559 19.000 -0.055 0.000 0.893 595 A HN 0.727 nan 8.150 nan 0.000 0.491 596 H N -2.904 116.190 119.070 0.040 0.000 2.770 596 H HA -0.207 4.349 4.556 -0.000 0.000 0.309 596 H C 1.391 176.704 175.328 -0.026 0.000 1.206 596 H CA 1.264 57.329 56.048 0.028 0.000 1.147 596 H CB -2.095 27.671 29.762 0.007 0.000 1.422 596 H HN 0.705 nan 8.280 nan 0.000 0.420 597 K N 0.155 120.551 120.400 -0.007 0.000 2.361 597 K HA 0.246 4.566 4.320 -0.000 0.000 0.196 597 K C 0.471 176.780 176.600 -0.484 0.000 1.039 597 K CA 0.934 57.056 56.287 -0.274 0.000 1.001 597 K CB 0.554 32.791 32.500 -0.439 0.000 0.795 597 K HN 0.147 nan 8.250 nan 0.000 0.495 598 F N -0.418 119.533 119.950 0.002 0.000 2.480 598 F HA 0.407 4.934 4.527 -0.000 0.000 0.329 598 F C 1.250 177.075 175.800 0.043 0.000 1.091 598 F CA -1.523 56.488 58.000 0.020 0.000 0.972 598 F CB 1.664 40.673 39.000 0.016 0.000 1.150 598 F HN -0.207 nan 8.300 nan 0.000 0.467 599 I N 0.466 121.163 120.570 0.211 0.000 2.617 599 I HA -0.013 4.157 4.170 -0.000 0.000 0.256 599 I C 0.412 176.621 176.117 0.153 0.000 1.167 599 I CA 1.307 62.691 61.300 0.139 0.000 1.469 599 I CB -0.651 37.410 38.000 0.102 0.000 1.098 599 I HN 0.675 nan 8.210 nan 0.000 0.436 600 E N -0.474 119.845 120.200 0.198 0.000 2.400 600 E HA 0.601 4.951 4.350 -0.000 0.000 0.285 600 E C -1.791 174.878 176.600 0.115 0.000 1.005 600 E CA -0.425 56.057 56.400 0.137 0.000 0.816 600 E CB 2.127 31.886 29.700 0.098 0.000 1.220 600 E HN 0.052 nan 8.360 nan 0.000 0.426 601 A N 1.797 124.640 122.820 0.040 0.000 2.609 601 A HA 1.000 5.320 4.320 -0.000 0.000 0.291 601 A C -0.605 176.971 177.584 -0.013 0.000 1.096 601 A CA -0.088 51.921 52.037 -0.047 0.000 0.684 601 A CB 1.864 20.715 19.000 -0.248 0.000 1.282 601 A HN 0.860 nan 8.150 nan 0.000 0.412 602 G N -0.896 107.904 108.800 0.000 0.000 2.441 602 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 602 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 602 G C -1.457 173.484 174.900 0.067 0.000 1.393 602 G CA -0.058 45.056 45.100 0.023 0.000 0.796 602 G HN 0.874 nan 8.290 nan 0.000 0.494 607 H N 0.566 119.688 119.070 0.087 0.000 2.525 607 H HA 0.613 5.169 4.556 -0.000 0.000 0.340 607 H C -0.258 175.090 175.328 0.034 0.000 1.168 607 H CA -0.517 55.539 56.048 0.013 0.000 1.247 607 H CB 1.210 30.926 29.762 -0.076 0.000 1.568 607 H HN 0.282 nan 8.280 nan 0.000 0.536 608 L N 1.964 123.202 121.223 0.025 0.000 2.371 608 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 608 L C -0.773 175.982 176.870 -0.193 0.000 1.124 608 L CA -0.139 54.684 54.840 -0.027 0.000 0.816 608 L CB 0.259 42.262 42.059 -0.093 0.000 1.129 608 L HN 0.426 nan 8.230 nan 0.000 0.448 609 Y N 0.599 120.859 120.300 -0.067 0.000 2.492 609 Y HA 0.739 5.289 4.550 -0.000 0.000 0.346 609 Y C 0.403 176.238 175.900 -0.109 0.000 0.997 609 Y CA -0.777 57.302 58.100 -0.036 0.000 1.025 609 Y CB 2.510 40.989 38.460 0.033 0.000 1.263 609 Y HN 0.548 nan 8.280 nan 0.000 0.454 610 G N 0.169 109.014 108.800 0.075 0.000 2.698 610 G HA2 0.508 4.468 3.960 -0.000 0.000 0.293 610 G HA3 0.508 4.468 3.960 -0.000 0.000 0.293 610 G C -1.663 173.479 174.900 0.403 0.000 1.437 610 G CA -0.912 44.200 45.100 0.020 0.000 0.852 610 G HN 0.352 nan 8.290 nan 0.000 0.499 611 T N 1.511 116.338 114.554 0.454 0.000 2.801 611 T HA 0.528 4.877 4.350 -0.000 0.000 0.306 611 T C 0.741 175.681 174.700 0.399 0.000 1.020 611 T CA -0.259 62.071 62.100 0.383 0.000 0.948 611 T CB 0.705 69.706 68.868 0.222 0.000 0.962 611 T HN 0.943 nan 8.240 nan 0.000 0.465 612 S N 2.590 118.473 115.700 0.305 0.000 2.585 612 S HA 0.214 4.683 4.470 -0.000 0.000 0.273 612 S C 1.606 176.175 174.600 -0.052 0.000 1.339 612 S CA -0.826 57.303 58.200 -0.118 0.000 1.028 612 S CB 0.867 63.911 63.200 -0.260 0.000 0.906 612 S HN 0.320 nan 8.310 nan 0.000 0.528 613 V N 2.702 122.539 119.914 -0.128 0.000 2.332 613 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 613 V C 3.394 179.446 176.094 -0.070 0.000 1.055 613 V CA 2.614 64.867 62.300 -0.079 0.000 1.038 613 V CB -1.995 29.770 31.823 -0.096 0.000 0.651 613 V HN 1.010 nan 8.190 nan 0.000 0.450 614 Q N -0.492 119.255 119.800 -0.090 0.000 2.050 614 Q HA -0.281 4.058 4.340 -0.000 0.000 0.202 614 Q C 2.350 178.341 176.000 -0.015 0.000 0.980 614 Q CA 2.414 58.180 55.803 -0.062 0.000 0.840 614 Q CB -1.199 27.490 28.738 -0.081 0.000 0.898 614 Q HN 0.682 nan 8.270 nan 0.000 0.424 615 S N 0.031 115.746 115.700 0.025 0.000 2.382 615 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 615 S C 2.174 176.806 174.600 0.054 0.000 1.027 615 S CA 1.327 59.574 58.200 0.078 0.000 0.991 615 S CB -0.296 62.992 63.200 0.147 0.000 0.823 615 S HN 0.529 nan 8.310 nan 0.000 0.469 616 V N 1.808 121.745 119.914 0.038 0.000 2.307 616 V HA -0.153 3.966 4.120 -0.000 0.000 0.245 616 V C 2.475 178.570 176.094 0.002 0.000 1.045 616 V CA 1.919 64.237 62.300 0.030 0.000 1.024 616 V CB -0.616 31.220 31.823 0.022 0.000 0.651 616 V HN 0.316 nan 8.190 nan 0.000 0.449 617 R N 0.628 121.108 120.500 -0.034 0.000 2.096 617 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 617 R C 2.157 178.443 176.300 -0.024 0.000 1.139 617 R CA 2.141 58.202 56.100 -0.066 0.000 0.952 617 R CB -0.467 29.785 30.300 -0.080 0.000 0.854 617 R HN 0.585 nan 8.270 nan 0.000 0.436 618 E N -0.886 119.313 120.200 -0.001 0.000 2.058 618 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 618 E C 1.869 178.482 176.600 0.021 0.000 0.997 618 E CA 1.831 58.240 56.400 0.015 0.000 0.801 618 E CB -0.004 29.716 29.700 0.034 0.000 0.746 618 E HN 0.163 nan 8.360 nan 0.000 0.450 619 V N 0.699 120.630 119.914 0.029 0.000 2.358 619 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 619 V C 2.211 178.323 176.094 0.030 0.000 1.047 619 V CA 1.752 64.071 62.300 0.032 0.000 1.035 619 V CB -0.685 31.167 31.823 0.049 0.000 0.658 619 V HN 0.368 nan 8.190 nan 0.000 0.452 620 A N 0.001 122.846 122.820 0.042 0.000 1.933 620 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 620 A C 2.282 179.919 177.584 0.089 0.000 1.175 620 A CA 2.136 54.221 52.037 0.079 0.000 0.628 620 A CB -0.628 18.422 19.000 0.083 0.000 0.814 620 A HN 0.626 nan 8.150 nan 0.000 0.444 621 E N -1.626 118.608 120.200 0.056 0.000 2.158 621 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 621 E C 2.101 178.717 176.600 0.027 0.000 0.982 621 E CA 1.596 58.030 56.400 0.058 0.000 0.823 621 E CB -1.355 28.364 29.700 0.032 0.000 0.766 621 E HN 0.932 nan 8.360 nan 0.000 0.468 622 Q N -0.646 119.161 119.800 0.013 0.000 2.500 622 Q HA 0.352 4.692 4.340 -0.000 0.000 0.213 622 Q C 2.081 178.067 176.000 -0.024 0.000 0.974 622 Q CA 1.568 57.370 55.803 -0.002 0.000 0.918 622 Q CB -0.687 28.051 28.738 0.000 0.000 0.980 622 Q HN 1.751 nan 8.270 nan 0.000 0.505 623 G N -0.262 108.517 108.800 -0.035 0.000 2.159 623 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.227 623 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.227 623 G C 0.184 174.976 174.900 -0.179 0.000 0.986 623 G CA 0.309 45.355 45.100 -0.089 0.000 0.651 623 G HN 1.030 nan 8.290 nan 0.000 0.523 624 K N -0.058 120.247 120.400 -0.159 0.000 2.385 624 K HA 0.696 5.015 4.320 -0.000 0.000 0.248 624 K C -0.610 175.868 176.600 -0.203 0.000 0.955 624 K CA -1.230 54.902 56.287 -0.257 0.000 0.816 624 K CB 1.464 33.882 32.500 -0.137 0.000 1.250 624 K HN 0.099 nan 8.250 nan 0.000 0.434 625 H N 0.649 119.652 119.070 -0.112 0.000 2.899 625 H HA 0.026 4.582 4.556 -0.000 0.000 0.303 625 H C -0.347 175.078 175.328 0.162 0.000 1.042 625 H CA -0.612 55.456 56.048 0.034 0.000 1.479 625 H CB 0.836 30.624 29.762 0.043 0.000 1.493 625 H HN 0.575 nan 8.280 nan 0.000 0.534 626 C N 6.945 126.400 119.300 0.259 0.000 2.349 626 C HA 0.170 4.629 4.460 -0.000 0.000 0.348 626 C C 0.513 175.631 174.990 0.213 0.000 1.223 626 C CA -0.938 58.201 59.018 0.201 0.000 1.746 626 C CB -1.684 26.137 27.740 0.135 0.000 2.360 626 C HN 0.555 nan 8.230 nan 0.000 0.533 627 I N 8.268 128.965 120.570 0.211 0.000 2.406 627 I HA 0.147 4.317 4.170 -0.000 0.000 0.293 627 I C 0.360 176.543 176.117 0.109 0.000 1.101 627 I CA 0.511 61.906 61.300 0.158 0.000 1.334 627 I CB -0.162 37.917 38.000 0.132 0.000 1.421 627 I HN 0.568 nan 8.210 nan 0.000 0.513 628 L N 6.128 127.410 121.223 0.098 0.000 2.275 628 L HA 0.274 4.614 4.340 -0.000 0.000 0.288 628 L C 0.448 177.355 176.870 0.061 0.000 1.046 628 L CA -0.442 54.446 54.840 0.080 0.000 0.805 628 L CB 1.232 43.340 42.059 0.082 0.000 1.193 628 L HN 0.413 nan 8.230 nan 0.000 0.426 629 D N 3.951 124.383 120.400 0.053 0.000 2.781 629 D HA 0.338 4.978 4.640 -0.000 0.000 0.254 629 D C -0.591 175.731 176.300 0.036 0.000 1.213 629 D CA -0.165 53.858 54.000 0.039 0.000 0.994 629 D CB 0.361 41.179 40.800 0.030 0.000 1.019 629 D HN 0.232 nan 8.370 nan 0.000 0.514 630 V N -0.742 119.191 119.914 0.033 0.000 3.158 630 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 630 V C 0.273 176.364 176.094 -0.005 0.000 1.181 630 V CA -0.888 61.427 62.300 0.025 0.000 1.054 630 V CB 1.199 33.046 31.823 0.041 0.000 1.085 630 V HN 0.267 nan 8.190 nan 0.000 0.446 631 S N 0.820 116.503 115.700 -0.027 0.000 2.645 631 S HA 0.629 5.099 4.470 -0.000 0.000 0.266 631 S C 1.338 175.831 174.600 -0.178 0.000 1.258 631 S CA 0.042 58.184 58.200 -0.096 0.000 0.990 631 S CB 1.174 64.321 63.200 -0.088 0.000 0.967 631 S HN 2.045 nan 8.310 nan 0.000 0.556 632 A N 1.358 123.941 122.820 -0.395 0.000 2.076 632 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 632 A C 2.010 179.294 177.584 -0.500 0.000 1.160 632 A CA 1.281 52.981 52.037 -0.561 0.000 0.653 632 A CB -1.078 17.258 19.000 -1.107 0.000 0.801 632 A HN 0.873 nan 8.150 nan 0.000 0.455 633 N N 0.492 118.956 118.700 -0.393 0.000 2.272 633 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 633 N C 1.775 177.315 175.510 0.050 0.000 1.014 633 N CA 1.262 54.326 53.050 0.024 0.000 0.870 633 N CB -0.283 38.267 38.487 0.104 0.000 0.975 633 N HN 0.534 nan 8.380 nan 0.000 0.433 634 A N 0.756 123.578 122.820 0.002 0.000 2.067 634 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 634 A C 2.464 180.076 177.584 0.046 0.000 1.158 634 A CA 0.616 52.675 52.037 0.037 0.000 0.661 634 A CB -0.392 18.629 19.000 0.036 0.000 0.801 634 A HN 0.071 nan 8.150 nan 0.000 0.452 635 V N 0.602 120.548 119.914 0.052 0.000 2.255 635 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 635 V C 2.717 178.857 176.094 0.076 0.000 1.051 635 V CA 2.181 64.532 62.300 0.085 0.000 1.018 635 V CB -0.765 31.135 31.823 0.129 0.000 0.641 635 V HN 0.514 nan 8.190 nan 0.000 0.445 636 R N 0.243 120.796 120.500 0.087 0.000 2.105 636 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 636 R C 2.304 178.609 176.300 0.008 0.000 1.135 636 R CA 1.115 57.249 56.100 0.058 0.000 0.967 636 R CB -0.821 29.523 30.300 0.074 0.000 0.861 636 R HN 0.512 nan 8.270 nan 0.000 0.442 637 R N 0.777 121.289 120.500 0.019 0.000 2.083 637 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 637 R C 2.504 178.777 176.300 -0.045 0.000 1.137 637 R CA 1.079 57.176 56.100 -0.004 0.000 0.951 637 R CB -0.759 29.562 30.300 0.036 0.000 0.851 637 R HN 0.263 nan 8.270 nan 0.000 0.434 638 L N 1.003 122.206 121.223 -0.034 0.000 2.056 638 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 638 L C 2.701 179.469 176.870 -0.170 0.000 1.078 638 L CA 1.252 56.047 54.840 -0.074 0.000 0.749 638 L CB -0.423 41.624 42.059 -0.021 0.000 0.901 638 L HN 0.215 nan 8.230 nan 0.000 0.433 639 Q N -0.194 119.518 119.800 -0.146 0.000 2.096 639 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 639 Q C 2.410 178.203 176.000 -0.345 0.000 0.982 639 Q CA 1.669 57.319 55.803 -0.256 0.000 0.850 639 Q CB -0.319 28.399 28.738 -0.035 0.000 0.901 639 Q HN 0.569 nan 8.270 nan 0.000 0.422 640 A N 0.972 123.639 122.820 -0.255 0.000 1.972 640 A HA -0.023 4.296 4.320 -0.000 0.000 0.219 640 A C 2.093 179.388 177.584 -0.482 0.000 1.169 640 A CA 1.409 53.252 52.037 -0.323 0.000 0.635 640 A CB -0.409 18.478 19.000 -0.188 0.000 0.810 640 A HN 0.361 nan 8.150 nan 0.000 0.446 641 A N -1.843 120.773 122.820 -0.341 0.000 2.278 641 A HA 0.251 4.571 4.320 -0.000 0.000 0.212 641 A C 0.612 178.071 177.584 -0.208 0.000 1.213 641 A CA 0.426 52.321 52.037 -0.236 0.000 0.840 641 A CB -0.600 18.316 19.000 -0.139 0.000 0.866 641 A HN 0.612 nan 8.150 nan 0.000 0.489 642 H N -2.157 116.801 119.070 -0.187 0.000 2.862 642 H HA -0.139 4.417 4.556 -0.000 0.000 0.290 642 H C -0.313 174.863 175.328 -0.253 0.000 1.211 642 H CA 1.079 57.003 56.048 -0.206 0.000 1.140 642 H CB -1.852 27.880 29.762 -0.051 0.000 1.341 642 H HN 0.469 nan 8.280 nan 0.000 0.392 643 L N 2.269 123.327 121.223 -0.276 0.000 2.679 643 L HA 0.157 4.497 4.340 -0.000 0.000 0.238 643 L C 0.551 177.394 176.870 -0.045 0.000 1.330 643 L CA -0.375 54.301 54.840 -0.274 0.000 0.935 643 L CB 0.352 42.237 42.059 -0.290 0.000 1.243 643 L HN 0.172 nan 8.230 nan 0.000 0.484 644 H N 3.289 122.513 119.070 0.256 0.000 3.286 644 H HA 0.029 4.585 4.556 -0.000 0.000 0.245 644 H C -2.042 173.417 175.328 0.219 0.000 0.932 644 H CA -0.768 55.411 56.048 0.220 0.000 1.407 644 H CB -0.146 29.744 29.762 0.213 0.000 1.540 644 H HN 0.294 nan 8.280 nan 0.000 0.516 645 P HA 0.171 nan 4.420 nan 0.000 0.276 645 P C 0.215 177.629 177.300 0.190 0.000 1.252 645 P CA -0.477 62.743 63.100 0.200 0.000 0.802 645 P CB 1.521 33.309 31.700 0.148 0.000 1.035 646 I N 0.979 121.638 120.570 0.149 0.000 2.307 646 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 646 I C 0.547 176.736 176.117 0.120 0.000 1.054 646 I CA -0.681 60.691 61.300 0.119 0.000 1.218 646 I CB 0.851 38.882 38.000 0.052 0.000 1.398 646 I HN 0.299 nan 8.210 nan 0.000 0.475 647 A N 8.562 131.480 122.820 0.164 0.000 2.279 647 A HA 0.649 4.969 4.320 -0.000 0.000 0.306 647 A C -0.222 177.441 177.584 0.131 0.000 1.300 647 A CA -0.310 51.828 52.037 0.168 0.000 0.925 647 A CB -0.052 19.112 19.000 0.273 0.000 1.152 647 A HN 0.695 nan 8.150 nan 0.000 0.544 648 I N 3.151 123.743 120.570 0.038 0.000 2.330 648 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 648 I C -0.734 175.313 176.117 -0.117 0.000 1.001 648 I CA -0.408 60.879 61.300 -0.022 0.000 1.193 648 I CB 1.180 39.163 38.000 -0.029 0.000 1.345 648 I HN 0.653 nan 8.210 nan 0.000 0.461 649 F N 8.228 127.892 119.950 -0.476 0.000 2.410 649 F HA 0.530 5.057 4.527 -0.000 0.000 0.349 649 F C -0.227 175.376 175.800 -0.328 0.000 1.117 649 F CA -1.000 56.611 58.000 -0.648 0.000 1.104 649 F CB 0.730 38.882 39.000 -1.413 0.000 1.122 649 F HN 0.235 nan 8.300 nan 0.000 0.483 650 I N 7.379 127.487 120.570 -0.770 0.000 2.297 650 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 650 I C 0.063 175.481 176.117 -1.165 0.000 1.033 650 I CA -0.434 60.467 61.300 -0.665 0.000 1.253 650 I CB 0.643 38.460 38.000 -0.305 0.000 1.396 650 I HN 0.497 nan 8.210 nan 0.000 0.476 651 R N 8.703 128.620 120.500 -0.971 0.000 2.229 651 R HA 0.442 4.781 4.340 -0.000 0.000 0.328 651 R C -2.655 173.500 176.300 -0.241 0.000 1.009 651 R CA -1.575 54.077 56.100 -0.747 0.000 0.864 651 R CB 1.210 31.280 30.300 -0.384 0.000 1.085 651 R HN 0.214 nan 8.270 nan 0.000 0.453 652 P HA 0.173 nan 4.420 nan 0.000 0.276 652 P C -0.300 177.105 177.300 0.175 0.000 1.230 652 P CA -0.188 62.969 63.100 0.096 0.000 0.776 652 P CB 0.806 32.675 31.700 0.280 0.000 0.888 653 R N 1.191 121.758 120.500 0.112 0.000 2.236 653 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 653 R C 0.644 177.027 176.300 0.140 0.000 1.036 653 R CA 0.760 56.926 56.100 0.110 0.000 1.001 653 R CB 0.000 30.328 30.300 0.046 0.000 0.896 653 R HN 0.721 nan 8.270 nan 0.000 0.464 654 S N -2.223 113.526 115.700 0.081 0.000 2.663 654 S HA 0.020 4.490 4.470 -0.000 0.000 0.264 654 S C 0.092 174.329 174.600 -0.606 0.000 1.112 654 S CA -0.922 57.114 58.200 -0.273 0.000 0.823 654 S CB 0.262 63.347 63.200 -0.193 0.000 1.111 654 S HN -0.035 nan 8.310 nan 0.000 0.476 655 L N 1.518 122.136 121.223 -1.008 0.000 2.046 655 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 655 L C 2.160 178.867 176.870 -0.271 0.000 1.077 655 L CA 2.379 56.823 54.840 -0.659 0.000 0.747 655 L CB -1.470 40.270 42.059 -0.532 0.000 0.896 655 L HN 0.846 nan 8.230 nan 0.000 0.432 656 E N -0.252 119.815 120.200 -0.221 0.000 2.110 656 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 656 E C 2.084 178.638 176.600 -0.077 0.000 0.988 656 E CA 1.313 57.644 56.400 -0.116 0.000 0.804 656 E CB -0.601 29.043 29.700 -0.094 0.000 0.745 656 E HN 0.644 nan 8.360 nan 0.000 0.458 657 N N 0.615 119.268 118.700 -0.079 0.000 2.223 657 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 657 N C 1.632 177.141 175.510 -0.002 0.000 1.016 657 N CA 1.165 54.199 53.050 -0.027 0.000 0.863 657 N CB 0.165 38.648 38.487 -0.007 0.000 0.983 657 N HN 0.042 nan 8.380 nan 0.000 0.429 658 V N 1.830 121.744 119.914 0.001 0.000 2.332 658 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 658 V C 2.382 178.486 176.094 0.018 0.000 1.055 658 V CA 1.302 63.623 62.300 0.035 0.000 1.038 658 V CB -0.444 31.418 31.823 0.065 0.000 0.651 658 V HN 0.337 nan 8.190 nan 0.000 0.450 659 L N 0.448 121.669 121.223 -0.004 0.000 2.376 659 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 659 L C 2.569 179.439 176.870 0.001 0.000 1.133 659 L CA 1.446 56.282 54.840 -0.005 0.000 0.816 659 L CB -0.565 41.483 42.059 -0.018 0.000 0.933 659 L HN 0.585 nan 8.230 nan 0.000 0.449 660 E N 1.030 121.233 120.200 0.005 0.000 2.250 660 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 660 E C 2.065 178.687 176.600 0.037 0.000 0.986 660 E CA 0.816 57.224 56.400 0.014 0.000 0.849 660 E CB -0.136 29.569 29.700 0.007 0.000 0.797 660 E HN 0.688 nan 8.360 nan 0.000 0.482 661 I N -1.552 119.047 120.570 0.049 0.000 3.228 661 I HA 0.179 4.348 4.170 -0.000 0.000 0.279 661 I C 0.599 176.778 176.117 0.103 0.000 1.221 661 I CA 0.000 61.357 61.300 0.095 0.000 1.458 661 I CB 0.190 38.244 38.000 0.089 0.000 1.105 661 I HN -0.121 nan 8.210 nan 0.000 0.445 662 N N 2.109 120.836 118.700 0.044 0.000 2.682 662 N HA 0.289 5.029 4.740 -0.000 0.000 0.252 662 N C 0.192 175.694 175.510 -0.013 0.000 1.081 662 N CA 0.069 53.120 53.050 0.001 0.000 0.844 662 N CB 1.599 40.086 38.487 -0.001 0.000 1.167 662 N HN 0.238 nan 8.380 nan 0.000 0.523 663 K N 1.130 121.516 120.400 -0.024 0.000 2.504 663 K HA 0.169 4.489 4.320 -0.000 0.000 0.199 663 K C 1.252 177.830 176.600 -0.037 0.000 1.028 663 K CA 0.787 57.060 56.287 -0.024 0.000 1.164 663 K CB -0.657 31.833 32.500 -0.017 0.000 0.877 663 K HN 0.636 nan 8.250 nan 0.000 0.508 664 R N 0.717 121.189 120.500 -0.048 0.000 2.577 664 R HA 0.544 4.884 4.340 -0.000 0.000 0.344 664 R C 0.547 176.825 176.300 -0.037 0.000 1.037 664 R CA 0.440 56.510 56.100 -0.050 0.000 1.102 664 R CB -0.816 29.439 30.300 -0.075 0.000 1.313 664 R HN 0.823 nan 8.270 nan 0.000 0.561 665 I N -3.740 116.815 120.570 -0.026 0.000 3.145 665 I HA 0.753 4.923 4.170 -0.000 0.000 0.313 665 I C 0.263 176.374 176.117 -0.010 0.000 1.122 665 I CA -0.943 60.347 61.300 -0.016 0.000 0.987 665 I CB 2.382 40.376 38.000 -0.009 0.000 1.236 665 I HN 0.050 nan 8.210 nan 0.000 0.453 666 T N -0.610 113.940 114.554 -0.006 0.000 2.770 666 T HA 0.422 4.772 4.350 -0.000 0.000 0.281 666 T C 1.147 175.846 174.700 -0.001 0.000 0.981 666 T CA 0.403 62.501 62.100 -0.004 0.000 0.955 666 T CB 1.089 69.956 68.868 -0.002 0.000 1.060 666 T HN 0.894 nan 8.240 nan 0.000 0.531 667 E N -0.090 120.109 120.200 -0.002 0.000 2.072 667 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 667 E C 1.927 178.531 176.600 0.007 0.000 0.985 667 E CA 1.662 58.061 56.400 -0.003 0.000 0.801 667 E CB -1.039 28.656 29.700 -0.007 0.000 0.750 667 E HN 0.884 nan 8.360 nan 0.000 0.452 668 E N 0.479 120.685 120.200 0.009 0.000 2.110 668 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 668 E C 2.232 178.847 176.600 0.026 0.000 0.988 668 E CA 1.705 58.115 56.400 0.018 0.000 0.804 668 E CB -0.223 29.485 29.700 0.014 0.000 0.745 668 E HN 0.676 nan 8.360 nan 0.000 0.458 669 Q N -0.549 119.264 119.800 0.021 0.000 2.084 669 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 669 Q C 2.158 178.183 176.000 0.042 0.000 0.978 669 Q CA 1.400 57.219 55.803 0.026 0.000 0.844 669 Q CB -0.210 28.537 28.738 0.015 0.000 0.898 669 Q HN 0.392 nan 8.270 nan 0.000 0.426 670 A N 1.267 124.109 122.820 0.037 0.000 1.933 670 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 670 A C 2.345 179.985 177.584 0.093 0.000 1.175 670 A CA 1.941 54.009 52.037 0.053 0.000 0.628 670 A CB -0.903 18.109 19.000 0.021 0.000 0.814 670 A HN 0.403 nan 8.150 nan 0.000 0.444 671 R N -0.963 119.583 120.500 0.076 0.000 2.075 671 R HA -0.059 4.280 4.340 -0.000 0.000 0.232 671 R C 2.533 178.922 176.300 0.147 0.000 1.126 671 R CA 2.701 58.869 56.100 0.114 0.000 0.963 671 R CB -1.722 28.620 30.300 0.070 0.000 0.858 671 R HN 0.762 nan 8.270 nan 0.000 0.435 672 K N 0.435 120.894 120.400 0.098 0.000 2.057 672 K HA 0.279 4.599 4.320 -0.000 0.000 0.207 672 K C 2.671 179.329 176.600 0.098 0.000 1.049 672 K CA 1.767 58.104 56.287 0.084 0.000 0.931 672 K CB -1.113 31.421 32.500 0.056 0.000 0.714 672 K HN 0.802 nan 8.250 nan 0.000 0.440 673 A N 0.006 122.891 122.820 0.109 0.000 1.877 673 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 673 A C 2.203 179.881 177.584 0.158 0.000 1.186 673 A CA 1.656 53.762 52.037 0.114 0.000 0.620 673 A CB -0.576 18.485 19.000 0.102 0.000 0.822 673 A HN 0.618 nan 8.150 nan 0.000 0.443 674 F N 1.604 121.581 119.950 0.044 0.000 2.126 674 F HA -0.160 4.366 4.527 -0.000 0.000 0.299 674 F C 2.497 178.337 175.800 0.067 0.000 1.096 674 F CA 2.069 60.101 58.000 0.053 0.000 1.255 674 F CB -0.894 38.128 39.000 0.037 0.000 0.997 674 F HN 0.397 nan 8.300 nan 0.000 0.479 675 D N -0.083 120.358 120.400 0.070 0.000 2.117 675 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 675 D C 2.286 178.562 176.300 -0.041 0.000 0.987 675 D CA 1.616 55.602 54.000 -0.023 0.000 0.829 675 D CB -0.744 40.091 40.800 0.058 0.000 0.961 675 D HN 0.402 nan 8.370 nan 0.000 0.460 676 R N -0.219 120.291 120.500 0.016 0.000 2.115 676 R HA 0.112 4.451 4.340 -0.000 0.000 0.230 676 R C 2.834 179.161 176.300 0.044 0.000 1.111 676 R CA 1.024 57.145 56.100 0.034 0.000 0.976 676 R CB -0.170 30.163 30.300 0.056 0.000 0.870 676 R HN 0.423 nan 8.270 nan 0.000 0.445 677 A N 0.221 123.068 122.820 0.044 0.000 1.898 677 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 677 A C 2.123 179.747 177.584 0.067 0.000 1.181 677 A CA 1.710 53.839 52.037 0.153 0.000 0.620 677 A CB -0.674 18.414 19.000 0.147 0.000 0.819 677 A HN 0.221 nan 8.150 nan 0.000 0.442 678 T N 0.149 114.612 114.554 -0.151 0.000 2.720 678 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 678 T C 2.368 177.015 174.700 -0.088 0.000 1.037 678 T CA 2.465 64.454 62.100 -0.184 0.000 1.144 678 T CB -0.368 68.301 68.868 -0.333 0.000 0.864 678 T HN 0.685 nan 8.240 nan 0.000 0.444 679 K N 0.724 121.090 120.400 -0.058 0.000 2.217 679 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 679 K C 2.053 178.655 176.600 0.003 0.000 1.051 679 K CA 0.864 57.135 56.287 -0.028 0.000 0.952 679 K CB -0.968 31.529 32.500 -0.003 0.000 0.736 679 K HN 0.250 nan 8.250 nan 0.000 0.453 680 L N 1.202 122.438 121.223 0.021 0.000 2.056 680 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 680 L C 2.529 179.375 176.870 -0.041 0.000 1.078 680 L CA 2.382 57.261 54.840 0.065 0.000 0.749 680 L CB -0.241 41.835 42.059 0.028 0.000 0.901 680 L HN 0.634 nan 8.230 nan 0.000 0.433 681 E N -1.259 118.823 120.200 -0.197 0.000 2.072 681 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 681 E C 2.114 178.615 176.600 -0.165 0.000 0.985 681 E CA 1.398 57.665 56.400 -0.221 0.000 0.801 681 E CB 0.030 29.673 29.700 -0.094 0.000 0.750 681 E HN 0.629 nan 8.360 nan 0.000 0.452 682 Q N 1.067 120.796 119.800 -0.120 0.000 2.096 682 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 682 Q C 1.766 177.654 176.000 -0.185 0.000 0.982 682 Q CA 1.964 57.690 55.803 -0.129 0.000 0.850 682 Q CB -0.704 27.974 28.738 -0.100 0.000 0.901 682 Q HN 0.605 nan 8.270 nan 0.000 0.422 683 E N -2.290 117.784 120.200 -0.209 0.000 2.216 683 E HA 0.085 4.435 4.350 -0.000 0.000 0.192 683 E C 0.643 176.860 176.600 -0.639 0.000 0.973 683 E CA 0.331 56.493 56.400 -0.398 0.000 0.851 683 E CB 0.250 29.687 29.700 -0.437 0.000 0.804 683 E HN 0.646 nan 8.360 nan 0.000 0.477 684 F N -0.129 119.606 119.950 -0.359 0.000 2.683 684 F HA 0.231 4.758 4.527 -0.000 0.000 0.306 684 F C 1.720 176.865 175.800 -1.092 0.000 1.102 684 F CA -0.163 57.508 58.000 -0.549 0.000 1.244 684 F CB 0.690 39.442 39.000 -0.414 0.000 1.029 684 F HN -0.079 nan 8.300 nan 0.000 0.545 685 T N 0.267 114.340 114.554 -0.802 0.000 2.685 685 T HA -0.317 4.033 4.350 -0.000 0.000 0.268 685 T C 2.382 176.873 174.700 -0.348 0.000 1.034 685 T CA 2.250 63.873 62.100 -0.795 0.000 1.149 685 T CB -0.307 68.391 68.868 -0.283 0.000 0.860 685 T HN 0.572 nan 8.240 nan 0.000 0.449 686 E N -0.126 119.976 120.200 -0.162 0.000 2.204 686 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 686 E C 2.211 178.854 176.600 0.071 0.000 0.990 686 E CA 1.515 57.931 56.400 0.027 0.000 0.821 686 E CB -1.412 28.288 29.700 -0.000 0.000 0.750 686 E HN 0.792 nan 8.360 nan 0.000 0.477 687 C N -0.417 118.867 119.300 -0.026 0.000 2.514 687 C HA 0.323 4.783 4.460 -0.000 0.000 0.271 687 C C 1.133 176.313 174.990 0.316 0.000 1.399 687 C CA -0.907 58.186 59.018 0.126 0.000 1.765 687 C CB -1.406 26.433 27.740 0.166 0.000 1.893 687 C HN 0.575 nan 8.230 nan 0.000 0.531 688 F N 1.289 121.404 119.950 0.276 0.000 2.484 688 F HA 0.090 4.617 4.527 -0.000 0.000 0.360 688 F C 1.443 177.505 175.800 0.436 0.000 1.101 688 F CA -0.558 57.631 58.000 0.315 0.000 1.251 688 F CB 0.637 39.769 39.000 0.220 0.000 1.132 688 F HN 0.011 nan 8.300 nan 0.000 0.570 689 S N 1.741 117.747 115.700 0.510 0.000 2.439 689 S HA 0.290 4.760 4.470 -0.000 0.000 0.224 689 S C 0.391 175.221 174.600 0.384 0.000 1.029 689 S CA 0.342 58.745 58.200 0.339 0.000 0.946 689 S CB 0.286 63.617 63.200 0.220 0.000 0.797 689 S HN 0.695 nan 8.310 nan 0.000 0.504 690 A N 0.482 123.583 122.820 0.467 0.000 2.612 690 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 690 A C -1.717 176.045 177.584 0.298 0.000 1.075 690 A CA -0.678 51.620 52.037 0.434 0.000 0.680 690 A CB 0.873 19.994 19.000 0.201 0.000 1.279 690 A HN 0.201 nan 8.150 nan 0.000 0.411 691 I N 1.081 121.803 120.570 0.253 0.000 2.436 691 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 691 I C -0.876 175.244 176.117 0.006 0.000 1.010 691 I CA -0.973 60.354 61.300 0.046 0.000 1.098 691 I CB 1.894 39.896 38.000 0.003 0.000 1.266 691 I HN 0.373 nan 8.210 nan 0.000 0.434 692 V N 6.550 126.398 119.914 -0.109 0.000 2.555 692 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 692 V C -0.362 175.646 176.094 -0.144 0.000 1.038 692 V CA -0.277 61.961 62.300 -0.103 0.000 0.887 692 V CB 2.331 34.084 31.823 -0.117 0.000 0.991 692 V HN 0.744 nan 8.190 nan 0.000 0.434 693 E N 2.149 122.299 120.200 -0.083 0.000 2.392 693 E HA 0.844 5.194 4.350 -0.000 0.000 0.269 693 E C -0.443 176.132 176.600 -0.042 0.000 0.924 693 E CA -0.759 55.598 56.400 -0.072 0.000 0.784 693 E CB 2.685 32.363 29.700 -0.037 0.000 1.292 693 E HN 0.904 nan 8.360 nan 0.000 0.447 694 G N 0.140 108.923 108.800 -0.028 0.000 2.466 694 G HA2 0.146 4.106 3.960 -0.000 0.000 0.291 694 G HA3 0.146 4.106 3.960 -0.000 0.000 0.291 694 G C -0.971 173.930 174.900 0.002 0.000 1.460 694 G CA -0.554 44.539 45.100 -0.011 0.000 0.791 694 G HN 0.451 nan 8.290 nan 0.000 0.505 695 D N -0.356 120.049 120.400 0.008 0.000 2.369 695 D HA 0.230 4.870 4.640 -0.000 0.000 0.211 695 D C 0.933 177.248 176.300 0.025 0.000 1.077 695 D CA 1.107 55.115 54.000 0.013 0.000 0.842 695 D CB 0.799 41.605 40.800 0.009 0.000 0.947 695 D HN 0.647 nan 8.370 nan 0.000 0.509 696 S N -1.208 114.514 115.700 0.036 0.000 2.587 696 S HA 0.176 4.646 4.470 -0.000 0.000 0.269 696 S C 0.188 174.847 174.600 0.098 0.000 1.154 696 S CA -0.829 57.414 58.200 0.071 0.000 0.824 696 S CB 0.790 64.026 63.200 0.060 0.000 1.118 696 S HN -0.108 nan 8.310 nan 0.000 0.462 697 F N 1.916 121.875 119.950 0.015 0.000 2.134 697 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 697 F C 2.051 177.898 175.800 0.079 0.000 1.097 697 F CA 2.223 60.240 58.000 0.029 0.000 1.264 697 F CB -0.521 38.477 39.000 -0.002 0.000 1.001 697 F HN 0.773 nan 8.300 nan 0.000 0.479 698 E N 0.508 120.731 120.200 0.039 0.000 2.086 698 E HA -0.291 4.059 4.350 -0.000 0.000 0.200 698 E C 2.165 178.751 176.600 -0.024 0.000 1.012 698 E CA 1.852 58.255 56.400 0.004 0.000 0.812 698 E CB -0.542 29.199 29.700 0.069 0.000 0.743 698 E HN 0.682 nan 8.360 nan 0.000 0.453 699 E N 0.089 120.278 120.200 -0.019 0.000 2.072 699 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 699 E C 2.032 178.616 176.600 -0.027 0.000 0.985 699 E CA 0.883 57.288 56.400 0.008 0.000 0.801 699 E CB -0.125 29.579 29.700 0.007 0.000 0.750 699 E HN 0.267 nan 8.360 nan 0.000 0.452 700 I N 0.285 120.780 120.570 -0.124 0.000 2.315 700 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 700 I C 2.236 178.205 176.117 -0.247 0.000 1.117 700 I CA 0.892 62.087 61.300 -0.174 0.000 1.404 700 I CB -0.220 37.679 38.000 -0.167 0.000 1.071 700 I HN 0.250 nan 8.210 nan 0.000 0.419 701 Y N 0.793 120.752 120.300 -0.568 0.000 2.200 701 Y HA -0.327 4.223 4.550 -0.000 0.000 0.290 701 Y C 2.732 178.512 175.900 -0.200 0.000 1.137 701 Y CA 2.119 59.915 58.100 -0.506 0.000 1.163 701 Y CB -0.567 37.474 38.460 -0.699 0.000 0.988 701 Y HN 0.262 nan 8.280 nan 0.000 0.518 702 H N 0.105 119.051 119.070 -0.207 0.000 2.319 702 H HA -0.119 4.436 4.556 -0.000 0.000 0.299 702 H C 2.032 177.241 175.328 -0.199 0.000 1.092 702 H CA 2.446 58.384 56.048 -0.183 0.000 1.302 702 H CB -0.127 29.591 29.762 -0.075 0.000 1.373 702 H HN 0.267 nan 8.280 nan 0.000 0.497 703 K N -0.337 119.887 120.400 -0.294 0.000 2.097 703 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 703 K C 2.290 178.718 176.600 -0.287 0.000 1.050 703 K CA 1.159 57.262 56.287 -0.307 0.000 0.938 703 K CB -0.005 32.413 32.500 -0.136 0.000 0.718 703 K HN 0.132 nan 8.250 nan 0.000 0.442 704 V N 2.043 121.786 119.914 -0.286 0.000 2.332 704 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 704 V C 2.084 177.999 176.094 -0.299 0.000 1.055 704 V CA 1.759 63.904 62.300 -0.258 0.000 1.038 704 V CB -0.368 31.304 31.823 -0.251 0.000 0.651 704 V HN 0.304 nan 8.190 nan 0.000 0.450 705 K N -0.530 119.617 120.400 -0.421 0.000 2.026 705 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 705 K C 2.439 178.874 176.600 -0.275 0.000 1.048 705 K CA 1.145 57.211 56.287 -0.368 0.000 0.929 705 K CB -0.250 31.993 32.500 -0.428 0.000 0.713 705 K HN 0.256 nan 8.250 nan 0.000 0.439 706 R N 0.712 121.014 120.500 -0.330 0.000 2.081 706 R HA -0.085 4.254 4.340 -0.000 0.000 0.235 706 R C 2.318 178.525 176.300 -0.156 0.000 1.131 706 R CA 0.917 56.867 56.100 -0.251 0.000 0.960 706 R CB -0.930 29.173 30.300 -0.328 0.000 0.856 706 R HN 0.083 nan 8.270 nan 0.000 0.436 707 V N 1.494 121.319 119.914 -0.148 0.000 2.343 707 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 707 V C 2.416 178.464 176.094 -0.075 0.000 1.051 707 V CA 1.529 63.781 62.300 -0.081 0.000 1.036 707 V CB -0.391 31.396 31.823 -0.060 0.000 0.654 707 V HN 0.193 nan 8.190 nan 0.000 0.451 708 I N -0.139 120.366 120.570 -0.109 0.000 2.179 708 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 708 I C 2.603 178.652 176.117 -0.113 0.000 1.088 708 I CA 2.025 63.248 61.300 -0.128 0.000 1.357 708 I CB -0.379 37.549 38.000 -0.121 0.000 1.051 708 I HN 0.417 nan 8.210 nan 0.000 0.409 709 E N 1.051 121.196 120.200 -0.092 0.000 2.038 709 E HA -0.325 4.024 4.350 -0.000 0.000 0.195 709 E C 1.794 178.371 176.600 -0.038 0.000 1.000 709 E CA 1.969 58.332 56.400 -0.061 0.000 0.803 709 E CB -0.060 29.596 29.700 -0.073 0.000 0.750 709 E HN 0.361 nan 8.360 nan 0.000 0.448 710 D N -0.048 120.330 120.400 -0.037 0.000 2.158 710 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 710 D C 1.480 177.788 176.300 0.013 0.000 0.995 710 D CA 1.035 55.030 54.000 -0.008 0.000 0.846 710 D CB 0.037 40.834 40.800 -0.005 0.000 0.941 710 D HN 0.230 nan 8.370 nan 0.000 0.456 711 L N -0.803 120.421 121.223 0.003 0.000 2.818 711 L HA 0.349 4.689 4.340 -0.000 0.000 0.243 711 L C 1.558 178.431 176.870 0.004 0.000 1.185 711 L CA 0.307 55.159 54.840 0.021 0.000 0.988 711 L CB 0.226 42.306 42.059 0.035 0.000 1.292 711 L HN -0.016 nan 8.230 nan 0.000 0.519 712 S N 0.395 116.094 115.700 -0.003 0.000 2.561 712 S HA 0.512 4.982 4.470 -0.000 0.000 0.245 712 S C 0.926 175.519 174.600 -0.013 0.000 1.001 712 S CA -0.169 58.050 58.200 0.030 0.000 1.002 712 S CB -0.019 63.245 63.200 0.106 0.000 0.805 712 S HN 0.264 nan 8.310 nan 0.000 0.458 713 G N 1.315 110.088 108.800 -0.046 0.000 2.557 713 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 713 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 713 G C -1.197 173.602 174.900 -0.168 0.000 1.237 713 G CA -0.950 44.105 45.100 -0.074 0.000 0.978 713 G HN 0.110 nan 8.290 nan 0.000 0.498 714 P HA -0.008 nan 4.420 nan 0.000 0.225 714 P C -0.625 176.268 177.300 -0.680 0.000 1.156 714 P CA 0.912 63.737 63.100 -0.458 0.000 0.787 714 P CB 0.166 31.587 31.700 -0.464 0.000 0.802 715 Y N 1.066 121.211 120.300 -0.259 0.000 2.341 715 Y HA 0.494 5.044 4.550 -0.000 0.000 0.338 715 Y C 0.874 176.562 175.900 -0.355 0.000 0.965 715 Y CA -1.164 56.739 58.100 -0.328 0.000 1.108 715 Y CB 1.568 39.818 38.460 -0.351 0.000 1.180 715 Y HN -0.158 nan 8.280 nan 0.000 0.458 716 I N -1.892 118.518 120.570 -0.267 0.000 2.969 716 I HA 0.641 4.811 4.170 -0.000 0.000 0.307 716 I C -1.733 174.167 176.117 -0.360 0.000 1.149 716 I CA -1.402 59.742 61.300 -0.259 0.000 1.008 716 I CB 2.255 40.170 38.000 -0.142 0.000 1.232 716 I HN 0.478 nan 8.210 nan 0.000 0.435 717 W N 3.911 125.151 121.300 -0.100 0.000 2.351 717 W HA 0.647 5.307 4.660 -0.000 0.000 0.311 717 W C -0.239 176.203 176.519 -0.127 0.000 1.168 717 W CA -0.458 56.822 57.345 -0.109 0.000 1.200 717 W CB 1.677 31.082 29.460 -0.092 0.000 1.221 717 W HN 0.483 nan 8.180 nan 0.000 0.519 718 V N 1.245 121.213 119.914 0.090 0.000 3.078 718 V HA 0.671 4.790 4.120 -0.000 0.000 0.311 718 V C -2.666 173.473 176.094 0.075 0.000 1.138 718 V CA -3.409 58.877 62.300 -0.022 0.000 1.007 718 V CB 1.558 33.220 31.823 -0.267 0.000 1.045 718 V HN 0.262 nan 8.190 nan 0.000 0.432 719 P HA 0.335 nan 4.420 nan 0.000 0.276 719 P C 0.371 177.733 177.300 0.104 0.000 1.264 719 P CA 1.739 64.902 63.100 0.105 0.000 0.815 719 P CB -0.034 31.733 31.700 0.111 0.000 1.121 720 A N 0.000 122.880 122.820 0.100 0.000 2.254 720 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 720 A CA 0.000 52.090 52.037 0.089 0.000 0.836 720 A CB 0.000 19.052 19.000 0.087 0.000 0.831 720 A HN 0.000 nan 8.150 nan 0.000 0.486