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_B DATA FIRST_RESID 430 DATA SEQUENCE GFYIRALFDY DKTKDCGFLS QALSFRFGDV LHVIDAGDEE WWQARRVHXX DATA SEQUENCE XXXXXIGFIP SKRRVERREW SRLKAKDWGX XXXXXXXXXX VLSYETVTQM DATA SEQUENCE EVHYARPIII LGPTKDRAND DLLSEFPDKF GSCVPHTTRX XXXXXXDGRD 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 3.959 3.960 -0.002 0.000 0.244 430 G C 0.000 174.997 174.900 0.162 0.000 0.946 430 G CA 0.000 45.132 45.100 0.053 0.000 0.502 431 F N -1.473 118.356 119.950 -0.201 0.000 2.741 431 F HA 0.845 5.371 4.527 -0.002 0.000 0.313 431 F C -2.074 173.519 175.800 -0.346 0.000 1.153 431 F CA -1.887 56.014 58.000 -0.165 0.000 0.931 431 F CB 1.188 40.114 39.000 -0.125 0.000 1.335 431 F HN 0.436 nan 8.300 nan 0.000 0.460 432 Y N 2.550 122.866 120.300 0.028 0.000 2.429 432 Y HA 0.784 5.332 4.550 -0.002 0.000 0.342 432 Y C 0.123 175.956 175.900 -0.112 0.000 1.004 432 Y CA -1.293 56.693 58.100 -0.190 0.000 1.075 432 Y CB 1.948 40.228 38.460 -0.299 0.000 1.214 432 Y HN 0.752 nan 8.280 nan 0.000 0.455 433 I N -0.691 119.805 120.570 -0.123 0.000 3.074 433 I HA 0.746 4.914 4.170 -0.002 0.000 0.310 433 I C -1.231 174.770 176.117 -0.194 0.000 1.153 433 I CA -1.400 59.858 61.300 -0.070 0.000 0.993 433 I CB 2.808 40.780 38.000 -0.047 0.000 1.237 433 I HN 0.521 nan 8.210 nan 0.000 0.443 434 R N 2.553 122.989 120.500 -0.108 0.000 2.437 434 R HA 0.754 5.093 4.340 -0.002 0.000 0.310 434 R C -0.634 175.590 176.300 -0.127 0.000 0.955 434 R CA -0.561 55.426 56.100 -0.189 0.000 0.851 434 R CB 1.976 32.178 30.300 -0.165 0.000 1.161 434 R HN 0.951 nan 8.270 nan 0.000 0.446 435 A N 4.624 127.291 122.820 -0.255 0.000 2.440 435 A HA 0.255 4.574 4.320 -0.002 0.000 0.251 435 A C 0.349 177.683 177.584 -0.417 0.000 1.089 435 A CA -0.230 51.621 52.037 -0.310 0.000 0.779 435 A CB 0.266 18.955 19.000 -0.518 0.000 1.022 435 A HN 0.850 nan 8.150 nan 0.000 0.492 436 L N 2.220 123.304 121.223 -0.231 0.000 2.965 436 L HA 0.358 4.697 4.340 -0.002 0.000 0.254 436 L C -0.746 176.387 176.870 0.438 0.000 1.220 436 L CA 0.023 54.845 54.840 -0.029 0.000 1.023 436 L CB -0.885 41.244 42.059 0.117 0.000 1.355 436 L HN 0.781 nan 8.230 nan 0.000 0.545 437 F N -3.738 116.361 119.950 0.248 0.000 2.719 437 F HA 0.527 5.052 4.527 -0.002 0.000 0.309 437 F C -1.231 174.771 175.800 0.337 0.000 1.138 437 F CA -1.378 56.799 58.000 0.295 0.000 0.943 437 F CB 0.814 39.882 39.000 0.113 0.000 1.304 437 F HN -0.260 nan 8.300 nan 0.000 0.445 438 D N 1.111 121.733 120.400 0.370 0.000 2.210 438 D HA 0.235 4.873 4.640 -0.002 0.000 0.249 438 D C -1.694 174.722 176.300 0.193 0.000 1.062 438 D CA 0.231 54.349 54.000 0.198 0.000 0.891 438 D CB 2.108 43.018 40.800 0.183 0.000 1.186 438 D HN 0.670 nan 8.370 nan 0.000 0.432 439 Y N 1.378 121.476 120.300 -0.336 0.000 2.332 439 Y HA 0.237 4.786 4.550 -0.002 0.000 0.325 439 Y C -1.570 174.139 175.900 -0.319 0.000 1.054 439 Y CA -0.663 57.211 58.100 -0.376 0.000 1.119 439 Y CB 1.442 39.394 38.460 -0.847 0.000 1.168 439 Y HN 0.172 nan 8.280 nan 0.000 0.439 440 D N 5.101 125.187 120.400 -0.525 0.000 2.351 440 D HA 0.163 4.802 4.640 -0.002 0.000 0.235 440 D C 0.336 176.415 176.300 -0.369 0.000 1.331 440 D CA 0.354 54.118 54.000 -0.393 0.000 0.959 440 D CB 1.125 41.823 40.800 -0.169 0.000 1.432 440 D HN 0.793 nan 8.370 nan 0.000 0.544 441 K N 0.849 120.966 120.400 -0.471 0.000 2.148 441 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 441 K C 1.720 178.294 176.600 -0.043 0.000 1.050 441 K CA 1.792 57.951 56.287 -0.213 0.000 0.942 441 K CB -0.766 31.680 32.500 -0.090 0.000 0.724 441 K HN 0.401 nan 8.250 nan 0.000 0.446 442 T N 0.415 114.937 114.554 -0.053 0.000 2.777 442 T HA -0.021 4.328 4.350 -0.002 0.000 0.266 442 T C 2.651 177.338 174.700 -0.021 0.000 1.040 442 T CA 2.106 64.194 62.100 -0.021 0.000 1.141 442 T CB -0.263 68.578 68.868 -0.045 0.000 0.868 442 T HN 0.717 nan 8.240 nan 0.000 0.444 443 K N 1.346 121.719 120.400 -0.045 0.000 2.025 443 K HA -0.046 4.272 4.320 -0.002 0.000 0.207 443 K C 2.132 178.718 176.600 -0.023 0.000 1.049 443 K CA 2.123 58.391 56.287 -0.032 0.000 0.933 443 K CB -1.716 30.761 32.500 -0.040 0.000 0.714 443 K HN 0.656 nan 8.250 nan 0.000 0.438 444 D N -0.647 119.731 120.400 -0.036 0.000 2.123 444 D HA -0.051 4.588 4.640 -0.002 0.000 0.200 444 D C 1.957 178.257 176.300 0.000 0.000 0.976 444 D CA 1.597 55.585 54.000 -0.020 0.000 0.831 444 D CB -0.494 40.285 40.800 -0.035 0.000 0.974 444 D HN 0.570 nan 8.370 nan 0.000 0.469 445 C N -1.428 117.882 119.300 0.016 0.000 3.392 445 C HA 0.649 5.107 4.460 -0.002 0.000 0.301 445 C C 2.227 177.260 174.990 0.071 0.000 1.354 445 C CA 0.009 59.052 59.018 0.041 0.000 1.732 445 C CB 0.364 28.131 27.740 0.044 0.000 2.269 445 C HN 0.935 nan 8.230 nan 0.000 0.673 446 G N 1.107 109.945 108.800 0.064 0.000 2.143 446 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.248 446 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.248 446 G C -0.160 174.801 174.900 0.102 0.000 0.991 446 G CA 0.123 45.257 45.100 0.057 0.000 0.689 446 G HN 0.484 nan 8.290 nan 0.000 0.522 447 F N 1.517 121.447 119.950 -0.034 0.000 2.411 447 F HA 0.690 5.215 4.527 -0.002 0.000 0.350 447 F C 0.463 176.241 175.800 -0.037 0.000 1.114 447 F CA -1.371 56.610 58.000 -0.032 0.000 1.135 447 F CB 0.571 39.554 39.000 -0.029 0.000 1.120 447 F HN 0.052 nan 8.300 nan 0.000 0.495 448 L N 6.483 127.286 121.223 -0.700 0.000 2.289 448 L HA 0.651 4.990 4.340 -0.002 0.000 0.285 448 L C -0.102 176.291 176.870 -0.796 0.000 1.049 448 L CA -0.356 54.159 54.840 -0.541 0.000 0.804 448 L CB 1.228 43.088 42.059 -0.332 0.000 1.195 448 L HN 0.835 nan 8.230 nan 0.000 0.428 449 S N 0.644 116.095 115.700 -0.414 0.000 2.669 449 S HA 0.067 4.536 4.470 -0.002 0.000 0.266 449 S C -0.201 174.353 174.600 -0.076 0.000 1.149 449 S CA -0.717 57.316 58.200 -0.278 0.000 0.842 449 S CB 1.598 64.668 63.200 -0.216 0.000 1.160 449 S HN 0.267 nan 8.310 nan 0.000 0.487 450 Q N -0.060 119.746 119.800 0.009 0.000 2.373 450 Q HA 0.520 4.858 4.340 -0.002 0.000 0.206 450 Q C 0.885 177.010 176.000 0.208 0.000 0.942 450 Q CA 0.431 56.308 55.803 0.123 0.000 0.953 450 Q CB -0.598 28.290 28.738 0.250 0.000 1.022 450 Q HN 1.107 nan 8.270 nan 0.000 0.502 451 A N 0.925 123.846 122.820 0.170 0.000 2.492 451 A HA 0.435 4.754 4.320 -0.002 0.000 0.254 451 A C 0.022 177.774 177.584 0.281 0.000 1.091 451 A CA -0.354 51.858 52.037 0.293 0.000 0.768 451 A CB 0.044 19.225 19.000 0.302 0.000 1.028 451 A HN 0.449 nan 8.150 nan 0.000 0.498 452 L N 3.086 124.536 121.223 0.378 0.000 2.417 452 L HA 0.442 4.781 4.340 -0.002 0.000 0.268 452 L C 0.767 177.865 176.870 0.380 0.000 1.158 452 L CA 0.758 55.796 54.840 0.330 0.000 0.819 452 L CB 1.251 43.515 42.059 0.342 0.000 1.112 452 L HN 0.752 nan 8.230 nan 0.000 0.458 453 S N 3.777 119.614 115.700 0.229 0.000 2.509 453 S HA 0.865 5.334 4.470 -0.002 0.000 0.297 453 S C -0.663 174.057 174.600 0.200 0.000 1.118 453 S CA -0.617 57.636 58.200 0.088 0.000 1.074 453 S CB 1.172 64.376 63.200 0.007 0.000 1.038 453 S HN 0.513 nan 8.310 nan 0.000 0.498 454 F N -2.257 117.787 119.950 0.155 0.000 2.686 454 F HA 0.934 5.460 4.527 -0.002 0.000 0.311 454 F C -0.375 175.460 175.800 0.059 0.000 1.128 454 F CA -1.356 56.689 58.000 0.075 0.000 0.946 454 F CB 0.551 39.572 39.000 0.034 0.000 1.336 454 F HN 0.867 nan 8.300 nan 0.000 0.457 455 R N 0.631 121.320 120.500 0.315 0.000 2.873 455 R HA 0.720 5.059 4.340 -0.002 0.000 0.264 455 R C -1.159 175.295 176.300 0.256 0.000 1.026 455 R CA -0.727 55.514 56.100 0.236 0.000 1.002 455 R CB 0.753 31.160 30.300 0.178 0.000 1.174 455 R HN 0.976 nan 8.270 nan 0.000 0.488 456 F N 1.297 121.327 119.950 0.133 0.000 2.635 456 F HA 0.277 4.803 4.527 -0.002 0.000 0.379 456 F C 1.574 177.434 175.800 0.099 0.000 1.094 456 F CA 2.114 60.184 58.000 0.117 0.000 1.300 456 F CB 0.364 39.460 39.000 0.160 0.000 1.035 456 F HN 1.236 nan 8.300 nan 0.000 0.581 457 G N 3.116 111.456 108.800 -0.767 0.000 2.225 457 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.254 457 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.254 457 G C -0.087 174.689 174.900 -0.206 0.000 0.988 457 G CA 0.102 44.950 45.100 -0.420 0.000 0.625 457 G HN 0.729 nan 8.290 nan 0.000 0.527 458 D N 0.632 120.937 120.400 -0.158 0.000 2.425 458 D HA 0.415 5.054 4.640 -0.002 0.000 0.247 458 D C 0.666 176.800 176.300 -0.277 0.000 1.147 458 D CA 0.047 53.959 54.000 -0.147 0.000 0.879 458 D CB 1.607 42.373 40.800 -0.056 0.000 1.179 458 D HN 0.150 nan 8.370 nan 0.000 0.456 459 V N 4.242 123.966 119.914 -0.318 0.000 2.461 459 V HA 0.220 4.338 4.120 -0.002 0.000 0.275 459 V C 0.377 176.233 176.094 -0.395 0.000 1.047 459 V CA -0.396 61.603 62.300 -0.501 0.000 0.955 459 V CB 0.579 31.849 31.823 -0.921 0.000 0.988 459 V HN 0.288 nan 8.190 nan 0.000 0.471 460 L N 4.977 125.965 121.223 -0.392 0.000 2.341 460 L HA 0.514 4.853 4.340 -0.002 0.000 0.278 460 L C -0.019 176.657 176.870 -0.324 0.000 1.005 460 L CA -0.551 54.086 54.840 -0.339 0.000 0.818 460 L CB 1.575 43.366 42.059 -0.446 0.000 1.259 460 L HN 0.645 nan 8.230 nan 0.000 0.418 461 H N 3.148 121.965 119.070 -0.423 0.000 2.705 461 H HA 0.374 4.928 4.556 -0.002 0.000 0.291 461 H C -1.064 173.843 175.328 -0.702 0.000 1.085 461 H CA -0.871 54.757 56.048 -0.701 0.000 1.357 461 H CB 1.214 30.668 29.762 -0.513 0.000 1.419 461 H HN 0.323 nan 8.280 nan 0.000 0.462 462 V N 7.097 126.507 119.914 -0.840 0.000 2.389 462 V HA 0.031 4.149 4.120 -0.002 0.000 0.264 462 V C 1.471 177.030 176.094 -0.892 0.000 1.049 462 V CA 0.612 62.318 62.300 -0.991 0.000 0.932 462 V CB 0.158 30.953 31.823 -1.714 0.000 1.011 462 V HN 0.828 nan 8.190 nan 0.000 0.475 463 I N 2.353 122.496 120.570 -0.712 0.000 2.852 463 I HA 0.246 4.414 4.170 -0.002 0.000 0.264 463 I C 0.908 176.822 176.117 -0.338 0.000 1.179 463 I CA 1.223 62.188 61.300 -0.558 0.000 1.480 463 I CB -0.149 37.548 38.000 -0.505 0.000 1.111 463 I HN 0.713 nan 8.210 nan 0.000 0.441 464 D N -0.554 119.665 120.400 -0.301 0.000 2.616 464 D HA 0.647 5.286 4.640 -0.002 0.000 0.238 464 D C -0.035 176.181 176.300 -0.140 0.000 1.354 464 D CA 0.329 54.234 54.000 -0.159 0.000 0.970 464 D CB 1.666 42.424 40.800 -0.070 0.000 1.369 464 D HN 0.252 nan 8.370 nan 0.000 0.585 465 A N 2.419 125.125 122.820 -0.191 0.000 2.500 465 A HA 0.456 4.774 4.320 -0.002 0.000 0.267 465 A C 1.697 179.319 177.584 0.064 0.000 1.290 465 A CA 0.478 52.326 52.037 -0.315 0.000 0.928 465 A CB 0.130 18.695 19.000 -0.725 0.000 1.066 465 A HN 0.543 nan 8.150 nan 0.000 0.516 466 G N 0.005 108.860 108.800 0.092 0.000 2.442 466 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.219 466 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.219 466 G C 0.509 175.524 174.900 0.191 0.000 1.141 466 G CA 0.961 46.134 45.100 0.122 0.000 0.763 466 G HN 0.566 nan 8.290 nan 0.000 0.554 467 D N -0.632 119.934 120.400 0.276 0.000 2.312 467 D HA 0.341 4.980 4.640 -0.002 0.000 0.252 467 D C 1.213 177.700 176.300 0.311 0.000 1.150 467 D CA -0.255 53.914 54.000 0.281 0.000 0.870 467 D CB 1.046 42.046 40.800 0.333 0.000 1.153 467 D HN 0.146 nan 8.370 nan 0.000 0.457 468 E N 1.950 122.268 120.200 0.197 0.000 2.204 468 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 468 E C 1.092 177.694 176.600 0.004 0.000 0.990 468 E CA 0.969 57.452 56.400 0.139 0.000 0.821 468 E CB 0.194 29.942 29.700 0.080 0.000 0.750 468 E HN 0.482 nan 8.360 nan 0.000 0.477 469 E N -1.081 119.100 120.200 -0.031 0.000 2.201 469 E HA 0.046 4.395 4.350 -0.002 0.000 0.193 469 E C -0.205 176.046 176.600 -0.581 0.000 0.957 469 E CA 0.439 56.648 56.400 -0.319 0.000 0.858 469 E CB 0.211 29.753 29.700 -0.264 0.000 0.816 469 E HN 0.205 nan 8.360 nan 0.000 0.475 470 W N 0.323 121.671 121.300 0.081 0.000 2.538 470 W HA 0.292 4.950 4.660 -0.002 0.000 0.322 470 W C -0.576 176.225 176.519 0.470 0.000 1.028 470 W CA -0.875 56.585 57.345 0.191 0.000 1.228 470 W CB 0.797 30.329 29.460 0.120 0.000 1.356 470 W HN -0.134 nan 8.180 nan 0.000 0.452 471 W N 2.777 124.319 121.300 0.403 0.000 2.438 471 W HA 0.408 5.067 4.660 -0.002 0.000 0.324 471 W C 0.062 176.687 176.519 0.176 0.000 1.119 471 W CA -1.699 55.778 57.345 0.220 0.000 1.221 471 W CB 0.935 30.414 29.460 0.032 0.000 1.253 471 W HN 0.210 nan 8.180 nan 0.000 0.555 472 Q N 1.645 121.538 119.800 0.155 0.000 2.256 472 Q HA 0.625 4.964 4.340 -0.002 0.000 0.254 472 Q C -0.565 175.272 176.000 -0.271 0.000 0.916 472 Q CA -0.035 55.615 55.803 -0.255 0.000 0.932 472 Q CB 1.157 29.677 28.738 -0.363 0.000 1.207 472 Q HN 0.561 nan 8.270 nan 0.000 0.426 473 A N 2.117 124.771 122.820 -0.275 0.000 2.581 473 A HA 0.959 5.278 4.320 -0.002 0.000 0.290 473 A C -1.520 175.930 177.584 -0.222 0.000 1.119 473 A CA -0.290 51.568 52.037 -0.299 0.000 0.670 473 A CB 1.345 20.182 19.000 -0.273 0.000 1.280 473 A HN 0.743 nan 8.150 nan 0.000 0.425 474 R N -0.842 119.532 120.500 -0.211 0.000 2.698 474 R HA 0.881 5.219 4.340 -0.002 0.000 0.275 474 R C -0.101 176.152 176.300 -0.078 0.000 1.001 474 R CA 0.157 56.189 56.100 -0.113 0.000 0.896 474 R CB 0.294 30.532 30.300 -0.104 0.000 1.218 474 R HN 2.372 nan 8.270 nan 0.000 0.462 475 R N 0.660 121.141 120.500 -0.032 0.000 2.442 475 R HA 0.498 4.836 4.340 -0.002 0.000 0.291 475 R C 0.323 176.618 176.300 -0.007 0.000 1.069 475 R CA 0.186 56.267 56.100 -0.032 0.000 1.022 475 R CB 0.324 30.632 30.300 0.012 0.000 0.976 475 R HN 0.921 nan 8.270 nan 0.000 0.443 476 V N 2.917 122.818 119.914 -0.022 0.000 1.973 476 V HA 0.525 4.644 4.120 -0.002 0.000 0.255 476 V C 0.777 176.901 176.094 0.049 0.000 1.605 476 V CA 1.520 63.845 62.300 0.042 0.000 1.542 476 V CB -2.147 29.698 31.823 0.037 0.000 1.504 476 V HN 1.312 nan 8.190 nan 0.000 0.505 486 G N 0.531 109.226 108.800 -0.175 0.000 2.682 486 G HA2 0.876 4.834 3.960 -0.002 0.000 0.303 486 G HA3 0.876 4.834 3.960 -0.002 0.000 0.303 486 G C -1.637 173.120 174.900 -0.239 0.000 1.341 486 G CA -0.553 44.465 45.100 -0.137 0.000 0.784 486 G HN 1.221 nan 8.290 nan 0.000 0.497 487 F N 0.357 120.400 119.950 0.155 0.000 2.458 487 F HA 0.733 5.258 4.527 -0.002 0.000 0.330 487 F C 0.697 176.757 175.800 0.434 0.000 1.082 487 F CA -0.659 57.498 58.000 0.262 0.000 0.995 487 F CB 2.075 41.183 39.000 0.180 0.000 1.170 487 F HN 0.489 nan 8.300 nan 0.000 0.478 488 I N 0.568 121.552 120.570 0.690 0.000 2.828 488 I HA 0.630 4.799 4.170 -0.002 0.000 0.302 488 I C -2.918 173.473 176.117 0.456 0.000 1.101 488 I CA -2.832 58.825 61.300 0.595 0.000 1.031 488 I CB 2.508 40.780 38.000 0.454 0.000 1.231 488 I HN 0.205 nan 8.210 nan 0.000 0.427 489 P HA 0.068 nan 4.420 nan 0.000 0.271 489 P C -0.079 177.014 177.300 -0.344 0.000 1.216 489 P CA 0.094 62.955 63.100 -0.400 0.000 0.776 489 P CB 1.113 32.524 31.700 -0.481 0.000 0.881 490 S N 2.284 117.542 115.700 -0.737 0.000 2.589 490 S HA 0.046 4.515 4.470 -0.002 0.000 0.265 490 S C 1.439 175.544 174.600 -0.825 0.000 1.342 490 S CA -0.288 57.066 58.200 -1.410 0.000 1.005 490 S CB 0.667 63.096 63.200 -1.284 0.000 0.909 490 S HN 0.540 nan 8.310 nan 0.000 0.555 491 K N 0.910 120.723 120.400 -0.978 0.000 2.032 491 K HA -0.205 4.113 4.320 -0.002 0.000 0.209 491 K C 2.773 179.257 176.600 -0.193 0.000 1.048 491 K CA 1.615 57.772 56.287 -0.217 0.000 0.927 491 K CB -0.802 31.730 32.500 0.052 0.000 0.712 491 K HN 0.730 nan 8.250 nan 0.000 0.441 492 R N 1.492 121.863 120.500 -0.216 0.000 2.083 492 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 492 R C 2.222 178.416 176.300 -0.177 0.000 1.137 492 R CA 2.015 58.041 56.100 -0.124 0.000 0.951 492 R CB -1.296 28.952 30.300 -0.087 0.000 0.851 492 R HN 0.443 nan 8.270 nan 0.000 0.434 493 R N -0.154 120.167 120.500 -0.298 0.000 2.073 493 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 493 R C 2.377 178.496 176.300 -0.302 0.000 1.134 493 R CA 1.831 57.735 56.100 -0.327 0.000 0.952 493 R CB -0.569 29.424 30.300 -0.512 0.000 0.850 493 R HN 0.332 nan 8.270 nan 0.000 0.433 494 V N 1.537 121.245 119.914 -0.343 0.000 2.261 494 V HA -0.243 3.875 4.120 -0.002 0.000 0.246 494 V C 2.146 178.032 176.094 -0.347 0.000 1.047 494 V CA 2.157 64.210 62.300 -0.412 0.000 1.015 494 V CB -0.516 30.977 31.823 -0.551 0.000 0.642 494 V HN 0.448 nan 8.190 nan 0.000 0.446 495 E N 0.267 120.313 120.200 -0.256 0.000 2.072 495 E HA -0.230 4.119 4.350 -0.002 0.000 0.191 495 E C 2.553 179.098 176.600 -0.093 0.000 0.985 495 E CA 1.517 57.783 56.400 -0.224 0.000 0.801 495 E CB -0.342 29.334 29.700 -0.041 0.000 0.750 495 E HN 0.652 nan 8.360 nan 0.000 0.452 496 R N 1.264 121.763 120.500 -0.003 0.000 2.105 496 R HA -0.142 4.197 4.340 -0.002 0.000 0.239 496 R C 2.408 178.702 176.300 -0.009 0.000 1.135 496 R CA 2.212 58.348 56.100 0.061 0.000 0.967 496 R CB -1.945 28.350 30.300 -0.009 0.000 0.861 496 R HN 0.329 nan 8.270 nan 0.000 0.442 497 R N 1.057 121.489 120.500 -0.113 0.000 2.115 497 R HA -0.007 4.332 4.340 -0.002 0.000 0.230 497 R C 2.164 178.371 176.300 -0.155 0.000 1.111 497 R CA 1.529 57.552 56.100 -0.129 0.000 0.976 497 R CB -0.612 29.584 30.300 -0.172 0.000 0.870 497 R HN 0.655 nan 8.270 nan 0.000 0.445 498 E N -0.504 119.543 120.200 -0.255 0.000 2.072 498 E HA -0.124 4.224 4.350 -0.002 0.000 0.190 498 E C 1.916 178.334 176.600 -0.303 0.000 0.982 498 E CA 1.072 57.258 56.400 -0.357 0.000 0.803 498 E CB -0.339 29.020 29.700 -0.569 0.000 0.755 498 E HN 0.818 nan 8.360 nan 0.000 0.453 499 W N 1.123 122.359 121.300 -0.107 0.000 2.402 499 W HA -0.123 4.536 4.660 -0.002 0.000 0.286 499 W C 2.809 179.274 176.519 -0.091 0.000 1.221 499 W CA 0.920 58.208 57.345 -0.095 0.000 1.257 499 W CB -0.258 29.149 29.460 -0.088 0.000 1.120 499 W HN 0.029 nan 8.180 nan 0.000 0.551 500 S N 0.812 116.581 115.700 0.114 0.000 2.368 500 S HA -0.236 4.233 4.470 -0.002 0.000 0.225 500 S C 2.322 176.925 174.600 0.005 0.000 1.030 500 S CA 2.131 60.357 58.200 0.043 0.000 0.999 500 S CB -0.343 62.860 63.200 0.005 0.000 0.844 500 S HN 0.277 nan 8.310 nan 0.000 0.459 501 R N 1.137 121.619 120.500 -0.030 0.000 2.066 501 R HA 0.193 4.531 4.340 -0.002 0.000 0.232 501 R C 2.423 178.701 176.300 -0.036 0.000 1.131 501 R CA 1.699 57.771 56.100 -0.047 0.000 0.955 501 R CB -1.648 28.602 30.300 -0.083 0.000 0.851 501 R HN 0.613 nan 8.270 nan 0.000 0.432 502 L N 0.539 121.748 121.223 -0.024 0.000 2.093 502 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 502 L C 3.353 180.211 176.870 -0.020 0.000 1.085 502 L CA 1.790 56.624 54.840 -0.009 0.000 0.755 502 L CB -0.568 41.522 42.059 0.052 0.000 0.904 502 L HN 0.565 nan 8.230 nan 0.000 0.435 503 K N 0.389 120.792 120.400 0.004 0.000 2.283 503 K HA 0.068 4.387 4.320 -0.002 0.000 0.202 503 K C 2.095 178.657 176.600 -0.063 0.000 1.048 503 K CA 1.177 57.435 56.287 -0.048 0.000 0.948 503 K CB -0.959 31.533 32.500 -0.013 0.000 0.742 503 K HN 0.429 nan 8.250 nan 0.000 0.458 504 A N 1.190 123.988 122.820 -0.036 0.000 2.067 504 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 504 A C 2.050 179.611 177.584 -0.037 0.000 1.158 504 A CA 1.479 53.500 52.037 -0.027 0.000 0.661 504 A CB -0.060 18.929 19.000 -0.019 0.000 0.801 504 A HN 0.537 nan 8.150 nan 0.000 0.452 505 K N 0.309 120.671 120.400 -0.063 0.000 2.374 505 K HA 0.071 4.390 4.320 -0.002 0.000 0.196 505 K C -0.775 175.744 176.600 -0.134 0.000 1.023 505 K CA -0.270 55.976 56.287 -0.069 0.000 1.103 505 K CB 0.222 32.686 32.500 -0.059 0.000 0.848 505 K HN 0.346 nan 8.250 nan 0.000 0.528 506 D N 1.047 121.298 120.400 -0.247 0.000 2.472 506 D HA -0.119 4.520 4.640 -0.002 0.000 0.237 506 D C 0.252 176.304 176.300 -0.413 0.000 1.141 506 D CA 0.438 54.085 54.000 -0.588 0.000 0.875 506 D CB 0.210 40.478 40.800 -0.887 0.000 1.192 506 D HN 0.187 nan 8.370 nan 0.000 0.450 507 W N -0.561 120.743 121.300 0.005 0.000 4.973 507 W HA -0.193 4.466 4.660 -0.002 0.000 0.350 507 W C 0.889 177.410 176.519 0.003 0.000 1.280 507 W CA -0.126 57.221 57.345 0.003 0.000 0.854 507 W CB -1.887 27.574 29.460 0.001 0.000 2.367 507 W HN 0.448 nan 8.180 nan 0.000 1.511 521 L N 3.790 124.861 121.223 -0.253 0.000 2.354 521 L HA 0.869 5.208 4.340 -0.002 0.000 0.269 521 L C 0.705 177.484 176.870 -0.152 0.000 1.005 521 L CA -0.038 54.727 54.840 -0.126 0.000 0.819 521 L CB 2.356 44.398 42.059 -0.029 0.000 1.311 521 L HN 0.831 nan 8.230 nan 0.000 0.423 522 S N 0.096 115.745 115.700 -0.084 0.000 4.585 522 S HA 0.374 4.843 4.470 -0.002 0.000 0.155 522 S C -0.568 173.944 174.600 -0.148 0.000 0.954 522 S CA -0.396 57.695 58.200 -0.182 0.000 1.213 522 S CB 0.195 63.239 63.200 -0.260 0.000 1.901 522 S HN 0.395 nan 8.310 nan 0.000 0.805 523 Y N 2.173 122.573 120.300 0.168 0.000 2.605 523 Y HA 0.712 5.260 4.550 -0.002 0.000 0.343 523 Y C -0.573 175.378 175.900 0.085 0.000 1.036 523 Y CA -1.002 57.159 58.100 0.101 0.000 1.065 523 Y CB 1.627 40.165 38.460 0.130 0.000 1.288 523 Y HN 0.658 nan 8.280 nan 0.000 0.481 524 E N -0.649 119.687 120.200 0.227 0.000 2.272 524 E HA 0.453 4.801 4.350 -0.002 0.000 0.269 524 E C -1.394 175.293 176.600 0.144 0.000 0.877 524 E CA -1.197 55.296 56.400 0.155 0.000 0.755 524 E CB 1.809 31.565 29.700 0.095 0.000 1.192 524 E HN 0.561 nan 8.360 nan 0.000 0.422 525 T N 0.332 114.975 114.554 0.149 0.000 2.888 525 T HA 0.389 4.737 4.350 -0.002 0.000 0.301 525 T C 0.638 175.426 174.700 0.146 0.000 1.001 525 T CA -0.441 61.754 62.100 0.157 0.000 1.147 525 T CB 0.633 69.579 68.868 0.129 0.000 0.931 525 T HN 0.630 nan 8.240 nan 0.000 0.541 526 V N -1.719 118.302 119.914 0.179 0.000 3.040 526 V HA 1.052 5.170 4.120 -0.002 0.000 0.312 526 V C -0.166 176.150 176.094 0.370 0.000 1.115 526 V CA -0.603 61.838 62.300 0.235 0.000 0.998 526 V CB 1.359 33.311 31.823 0.215 0.000 1.042 526 V HN 1.420 nan 8.190 nan 0.000 0.433 527 T N 0.637 115.401 114.554 0.350 0.000 2.903 527 T HA 0.688 5.037 4.350 -0.002 0.000 0.299 527 T C -0.551 174.117 174.700 -0.054 0.000 1.093 527 T CA -0.765 61.460 62.100 0.208 0.000 1.002 527 T CB 1.876 70.796 68.868 0.087 0.000 1.127 527 T HN 0.833 nan 8.240 nan 0.000 0.488 528 Q N 1.305 120.807 119.800 -0.496 0.000 2.243 528 Q HA 0.665 5.004 4.340 -0.002 0.000 0.252 528 Q C -0.332 175.469 176.000 -0.332 0.000 0.909 528 Q CA -0.478 54.867 55.803 -0.762 0.000 0.922 528 Q CB 1.372 29.433 28.738 -1.129 0.000 1.215 528 Q HN 0.820 nan 8.270 nan 0.000 0.427 529 M N -0.027 119.420 119.600 -0.255 0.000 2.550 529 M HA 0.545 5.024 4.480 -0.002 0.000 0.292 529 M C -1.171 175.010 176.300 -0.198 0.000 1.221 529 M CA -0.943 54.273 55.300 -0.141 0.000 0.873 529 M CB 2.278 34.822 32.600 -0.093 0.000 1.727 529 M HN 0.434 nan 8.290 nan 0.000 0.459 530 E N 1.828 121.875 120.200 -0.254 0.000 2.266 530 E HA 0.620 4.968 4.350 -0.002 0.000 0.277 530 E C -1.345 174.926 176.600 -0.547 0.000 1.018 530 E CA -0.964 55.075 56.400 -0.602 0.000 0.840 530 E CB 1.637 30.917 29.700 -0.700 0.000 1.082 530 E HN 0.678 nan 8.360 nan 0.000 0.395 531 V N 1.797 121.290 119.914 -0.701 0.000 2.769 531 V HA 0.426 4.544 4.120 -0.002 0.000 0.312 531 V C -0.584 175.023 176.094 -0.811 0.000 1.061 531 V CA -0.684 61.206 62.300 -0.684 0.000 0.931 531 V CB 1.589 32.907 31.823 -0.841 0.000 1.010 531 V HN 0.852 nan 8.190 nan 0.000 0.433 532 H N 2.108 121.022 119.070 -0.259 0.000 2.528 532 H HA 0.454 5.009 4.556 -0.002 0.000 0.282 532 H C -0.426 174.884 175.328 -0.031 0.000 1.097 532 H CA 0.080 56.054 56.048 -0.123 0.000 1.121 532 H CB 0.207 29.956 29.762 -0.022 0.000 1.590 532 H HN 0.819 nan 8.280 nan 0.000 0.553 533 Y N -1.945 118.360 120.300 0.007 0.000 2.634 533 Y HA 0.818 5.367 4.550 -0.002 0.000 0.340 533 Y C -0.539 175.336 175.900 -0.042 0.000 1.058 533 Y CA -2.361 55.734 58.100 -0.009 0.000 1.081 533 Y CB 0.921 39.392 38.460 0.018 0.000 1.295 533 Y HN -0.061 nan 8.280 nan 0.000 0.487 534 A N 2.236 125.110 122.820 0.090 0.000 2.320 534 A HA 0.477 4.796 4.320 -0.002 0.000 0.287 534 A C -0.093 177.633 177.584 0.237 0.000 1.181 534 A CA -0.913 51.090 52.037 -0.056 0.000 0.831 534 A CB 0.066 18.858 19.000 -0.348 0.000 1.102 534 A HN 0.800 nan 8.150 nan 0.000 0.513 535 R N 2.782 123.463 120.500 0.300 0.000 2.522 535 R HA 0.177 4.515 4.340 -0.002 0.000 0.284 535 R C -2.476 174.058 176.300 0.390 0.000 1.032 535 R CA -1.026 55.307 56.100 0.388 0.000 1.049 535 R CB -0.088 30.370 30.300 0.263 0.000 0.956 535 R HN 0.458 nan 8.270 nan 0.000 0.422 536 P HA 0.069 nan 4.420 nan 0.000 0.270 536 P C -0.400 177.021 177.300 0.201 0.000 1.223 536 P CA 0.181 63.414 63.100 0.221 0.000 0.785 536 P CB 0.628 32.417 31.700 0.149 0.000 0.923 537 I N 2.173 122.853 120.570 0.183 0.000 2.498 537 I HA 0.414 4.583 4.170 -0.002 0.000 0.290 537 I C -0.167 176.016 176.117 0.110 0.000 1.032 537 I CA -0.558 60.828 61.300 0.142 0.000 1.073 537 I CB 1.676 39.770 38.000 0.156 0.000 1.251 537 I HN 0.105 nan 8.210 nan 0.000 0.426 538 I N 7.137 127.760 120.570 0.090 0.000 2.495 538 I HA 0.381 4.549 4.170 -0.002 0.000 0.277 538 I C -0.336 175.811 176.117 0.049 0.000 1.045 538 I CA -0.282 61.060 61.300 0.069 0.000 1.135 538 I CB 1.155 39.198 38.000 0.072 0.000 1.241 538 I HN 0.366 nan 8.210 nan 0.000 0.469 539 I N 6.597 127.189 120.570 0.037 0.000 2.395 539 I HA 0.378 4.547 4.170 -0.002 0.000 0.289 539 I C -0.277 175.854 176.117 0.023 0.000 1.023 539 I CA -0.253 61.058 61.300 0.019 0.000 1.350 539 I CB 0.956 38.968 38.000 0.021 0.000 1.409 539 I HN 0.352 nan 8.210 nan 0.000 0.507 540 L N 5.086 126.320 121.223 0.018 0.000 2.333 540 L HA 0.927 5.265 4.340 -0.002 0.000 0.263 540 L C 0.332 177.266 176.870 0.108 0.000 1.014 540 L CA -0.639 54.242 54.840 0.068 0.000 0.820 540 L CB 1.880 43.980 42.059 0.068 0.000 1.352 540 L HN 0.843 nan 8.230 nan 0.000 0.421 541 G N 1.104 109.995 108.800 0.152 0.000 2.631 541 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.504 541 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.504 541 G C -3.145 171.778 174.900 0.039 0.000 1.306 541 G CA -1.252 43.914 45.100 0.109 0.000 0.897 541 G HN 0.390 nan 8.290 nan 0.000 0.520 542 P HA 0.287 nan 4.420 nan 0.000 0.265 542 P C 1.016 178.345 177.300 0.049 0.000 1.193 542 P CA 2.229 65.350 63.100 0.036 0.000 0.765 542 P CB 0.607 32.331 31.700 0.041 0.000 0.823 543 T N -0.327 114.260 114.554 0.054 0.000 6.974 543 T HA -0.290 4.059 4.350 -0.002 0.000 0.287 543 T C 1.181 175.955 174.700 0.122 0.000 2.146 543 T CA 1.524 63.674 62.100 0.082 0.000 3.451 543 T CB -2.411 66.597 68.868 0.233 0.000 1.630 543 T HN 0.634 nan 8.240 nan 0.000 1.173 544 K N 1.196 121.644 120.400 0.080 0.000 2.103 544 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 544 K C 1.559 178.199 176.600 0.067 0.000 1.048 544 K CA 1.844 58.177 56.287 0.076 0.000 0.930 544 K CB -0.288 32.241 32.500 0.048 0.000 0.716 544 K HN 0.459 nan 8.250 nan 0.000 0.444 545 D N 1.101 121.520 120.400 0.032 0.000 2.097 545 D HA -0.158 4.480 4.640 -0.002 0.000 0.195 545 D C 2.132 178.427 176.300 -0.009 0.000 0.989 545 D CA 1.154 55.158 54.000 0.006 0.000 0.827 545 D CB -0.167 40.623 40.800 -0.016 0.000 0.966 545 D HN 0.350 nan 8.370 nan 0.000 0.456 546 R N 0.771 121.240 120.500 -0.052 0.000 2.081 546 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 546 R C 2.127 178.450 176.300 0.038 0.000 1.131 546 R CA 1.457 57.466 56.100 -0.152 0.000 0.960 546 R CB -0.114 29.887 30.300 -0.499 0.000 0.856 546 R HN 0.074 nan 8.270 nan 0.000 0.436 547 A N 1.095 124.071 122.820 0.260 0.000 1.930 547 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 547 A C 1.744 179.452 177.584 0.207 0.000 1.175 547 A CA 1.500 53.776 52.037 0.399 0.000 0.627 547 A CB -0.508 18.703 19.000 0.352 0.000 0.815 547 A HN 0.397 nan 8.150 nan 0.000 0.443 548 N N 0.695 119.456 118.700 0.101 0.000 2.084 548 N HA -0.126 4.612 4.740 -0.002 0.000 0.190 548 N C 1.192 176.720 175.510 0.030 0.000 1.030 548 N CA 1.576 54.652 53.050 0.043 0.000 0.849 548 N CB -0.471 38.037 38.487 0.035 0.000 1.012 548 N HN 0.439 nan 8.380 nan 0.000 0.423 549 D N 1.103 121.515 120.400 0.020 0.000 2.097 549 D HA -0.117 4.522 4.640 -0.002 0.000 0.195 549 D C 1.124 177.426 176.300 0.002 0.000 0.989 549 D CA 0.977 54.976 54.000 -0.001 0.000 0.827 549 D CB -0.284 40.496 40.800 -0.034 0.000 0.966 549 D HN 0.242 nan 8.370 nan 0.000 0.456 550 D N 0.376 120.777 120.400 0.002 0.000 2.144 550 D HA -0.074 4.565 4.640 -0.002 0.000 0.199 550 D C 2.395 178.774 176.300 0.132 0.000 0.984 550 D CA 0.287 54.279 54.000 -0.014 0.000 0.834 550 D CB -0.291 40.358 40.800 -0.251 0.000 0.955 550 D HN 0.240 nan 8.370 nan 0.000 0.465 551 L N 0.110 121.427 121.223 0.155 0.000 2.027 551 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 551 L C 2.490 179.376 176.870 0.026 0.000 1.074 551 L CA 0.693 55.521 54.840 -0.020 0.000 0.745 551 L CB -0.320 41.410 42.059 -0.548 0.000 0.898 551 L HN 0.024 nan 8.230 nan 0.000 0.433 552 L N -0.595 120.651 121.223 0.038 0.000 2.201 552 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 552 L C 2.729 179.663 176.870 0.107 0.000 1.105 552 L CA 1.334 56.249 54.840 0.125 0.000 0.775 552 L CB -0.364 41.747 42.059 0.087 0.000 0.913 552 L HN 0.381 nan 8.230 nan 0.000 0.440 553 S N -1.661 114.070 115.700 0.052 0.000 2.439 553 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 553 S C 1.793 176.365 174.600 -0.047 0.000 1.029 553 S CA 0.360 58.564 58.200 0.007 0.000 0.946 553 S CB -0.026 63.162 63.200 -0.020 0.000 0.797 553 S HN 0.416 nan 8.310 nan 0.000 0.504 554 E N 0.009 120.154 120.200 -0.092 0.000 2.299 554 E HA 0.135 4.483 4.350 -0.002 0.000 0.193 554 E C -0.707 175.434 176.600 -0.765 0.000 0.998 554 E CA 0.454 56.599 56.400 -0.425 0.000 0.851 554 E CB 0.218 29.638 29.700 -0.466 0.000 0.795 554 E HN 0.649 nan 8.360 nan 0.000 0.492 555 F N -0.761 119.320 119.950 0.218 0.000 2.646 555 F HA 0.319 4.845 4.527 -0.002 0.000 0.336 555 F C -2.233 173.741 175.800 0.290 0.000 1.437 555 F CA -1.748 56.421 58.000 0.282 0.000 1.142 555 F CB 1.537 40.806 39.000 0.449 0.000 1.530 555 F HN -0.078 nan 8.300 nan 0.000 0.591 556 P HA -0.102 nan 4.420 nan 0.000 0.221 556 P C 1.387 178.790 177.300 0.173 0.000 1.145 556 P CA 1.984 65.203 63.100 0.198 0.000 0.795 556 P CB 0.113 31.878 31.700 0.109 0.000 0.775 557 D N -1.002 119.501 120.400 0.172 0.000 2.323 557 D HA 0.047 4.685 4.640 -0.002 0.000 0.209 557 D C 1.915 178.243 176.300 0.047 0.000 0.973 557 D CA 1.461 55.521 54.000 0.100 0.000 0.874 557 D CB -0.735 40.120 40.800 0.092 0.000 0.930 557 D HN 0.287 nan 8.370 nan 0.000 0.521 558 K N -0.786 119.655 120.400 0.068 0.000 2.399 558 K HA 0.545 4.864 4.320 -0.002 0.000 0.196 558 K C 0.148 176.510 176.600 -0.397 0.000 1.103 558 K CA 0.004 56.158 56.287 -0.222 0.000 0.986 558 K CB 0.292 32.574 32.500 -0.363 0.000 0.952 558 K HN 0.405 nan 8.250 nan 0.000 0.541 559 F N -0.407 119.643 119.950 0.168 0.000 2.551 559 F HA 0.670 5.196 4.527 -0.002 0.000 0.316 559 F C 0.676 176.546 175.800 0.117 0.000 1.089 559 F CA -1.396 56.703 58.000 0.165 0.000 0.915 559 F CB 2.712 41.828 39.000 0.193 0.000 1.186 559 F HN 0.121 nan 8.300 nan 0.000 0.456 560 G N 0.361 109.324 108.800 0.271 0.000 2.672 560 G HA2 0.576 4.534 3.960 -0.002 0.000 0.292 560 G HA3 0.576 4.534 3.960 -0.002 0.000 0.292 560 G C -1.663 173.321 174.900 0.139 0.000 1.375 560 G CA -0.852 44.347 45.100 0.165 0.000 0.890 560 G HN 0.533 nan 8.290 nan 0.000 0.476 561 S N -0.994 114.758 115.700 0.087 0.000 2.565 561 S HA 0.545 5.014 4.470 -0.002 0.000 0.290 561 S C 0.600 175.221 174.600 0.035 0.000 1.150 561 S CA -0.586 57.649 58.200 0.058 0.000 1.058 561 S CB 1.006 64.220 63.200 0.024 0.000 1.032 561 S HN 1.098 nan 8.310 nan 0.000 0.510 562 C N 1.126 120.449 119.300 0.038 0.000 2.362 562 C HA 0.780 5.239 4.460 -0.002 0.000 0.363 562 C C 0.241 175.227 174.990 -0.007 0.000 1.220 562 C CA -0.877 58.163 59.018 0.036 0.000 2.379 562 C CB -0.482 27.300 27.740 0.070 0.000 2.351 562 C HN 0.528 nan 8.230 nan 0.000 0.582 563 V N 4.333 124.244 119.914 -0.006 0.000 2.372 563 V HA 0.330 4.449 4.120 -0.002 0.000 0.261 563 V C -1.432 174.676 176.094 0.024 0.000 1.055 563 V CA -0.638 61.596 62.300 -0.110 0.000 0.930 563 V CB 0.370 32.017 31.823 -0.293 0.000 1.031 563 V HN 0.853 nan 8.190 nan 0.000 0.479 564 P HA 0.249 nan 4.420 nan 0.000 0.276 564 P C -0.565 176.863 177.300 0.213 0.000 1.252 564 P CA -0.370 62.840 63.100 0.183 0.000 0.802 564 P CB 0.976 32.787 31.700 0.184 0.000 1.035 565 H N -0.516 118.735 119.070 0.302 0.000 2.472 565 H HA 0.429 4.984 4.556 -0.002 0.000 0.335 565 H C 0.044 175.386 175.328 0.022 0.000 1.136 565 H CA 0.199 56.378 56.048 0.218 0.000 1.264 565 H CB 1.689 31.668 29.762 0.362 0.000 1.486 565 H HN 0.363 nan 8.280 nan 0.000 0.517 566 T N -0.074 114.427 114.554 -0.088 0.000 2.894 566 T HA 0.140 4.489 4.350 -0.002 0.000 0.309 566 T C 0.832 175.345 174.700 -0.311 0.000 1.208 566 T CA -0.420 61.407 62.100 -0.455 0.000 1.016 566 T CB 1.158 69.538 68.868 -0.813 0.000 1.192 566 T HN 0.726 nan 8.240 nan 0.000 0.491 567 T N -0.489 113.858 114.554 -0.345 0.000 3.060 567 T HA 0.379 4.728 4.350 -0.002 0.000 0.249 567 T C 1.258 175.803 174.700 -0.259 0.000 1.079 567 T CA 0.482 62.480 62.100 -0.169 0.000 1.013 567 T CB -0.257 68.567 68.868 -0.075 0.000 0.975 567 T HN 0.845 nan 8.240 nan 0.000 0.518 577 G N -0.396 108.413 108.800 0.014 0.000 2.304 577 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.252 577 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.252 577 G C 1.318 176.086 174.900 -0.221 0.000 1.014 577 G CA 1.601 46.569 45.100 -0.218 0.000 0.619 577 G HN 0.978 nan 8.290 nan 0.000 0.525 578 R N 0.275 120.730 120.500 -0.074 0.000 2.048 578 R HA 0.149 4.488 4.340 -0.002 0.000 0.221 578 R C 2.079 178.323 176.300 -0.092 0.000 1.174 578 R CA 1.581 57.647 56.100 -0.058 0.000 0.971 578 R CB -0.174 30.129 30.300 0.006 0.000 0.863 578 R HN 0.370 nan 8.270 nan 0.000 0.439 579 D N -1.114 119.281 120.400 -0.008 0.000 2.121 579 D HA 0.000 4.639 4.640 -0.002 0.000 0.209 579 D C -0.207 175.921 176.300 -0.286 0.000 0.981 579 D CA 1.392 55.369 54.000 -0.039 0.000 0.875 579 D CB 0.105 41.060 40.800 0.259 0.000 1.016 579 D HN 0.064 nan 8.370 nan 0.000 0.452 580 Y N -1.143 118.996 120.300 -0.268 0.000 2.602 580 Y HA 0.370 4.919 4.550 -0.002 0.000 0.342 580 Y C -0.092 175.398 175.900 -0.682 0.000 1.029 580 Y CA -0.959 56.809 58.100 -0.554 0.000 1.080 580 Y CB 1.277 39.227 38.460 -0.851 0.000 1.284 580 Y HN 0.008 nan 8.280 nan 0.000 0.485 581 H N 2.068 120.918 119.070 -0.366 0.000 2.690 581 H HA 0.245 4.800 4.556 -0.002 0.000 0.289 581 H C -1.131 173.994 175.328 -0.339 0.000 1.089 581 H CA -0.576 55.262 56.048 -0.350 0.000 1.299 581 H CB 0.026 29.335 29.762 -0.756 0.000 1.405 581 H HN 0.391 nan 8.280 nan 0.000 0.463 582 F N 2.133 122.141 119.950 0.097 0.000 2.412 582 F HA 0.180 4.706 4.527 -0.002 0.000 0.348 582 F C 0.623 176.471 175.800 0.080 0.000 1.102 582 F CA -0.436 57.596 58.000 0.053 0.000 1.196 582 F CB 0.963 39.965 39.000 0.004 0.000 1.144 582 F HN 0.127 nan 8.300 nan 0.000 0.541 583 V N 3.347 123.380 119.914 0.198 0.000 2.380 583 V HA 0.309 4.428 4.120 -0.002 0.000 0.286 583 V C 0.748 176.898 176.094 0.093 0.000 1.015 583 V CA -0.094 62.297 62.300 0.151 0.000 0.834 583 V CB 0.681 32.593 31.823 0.149 0.000 1.009 583 V HN 1.048 nan 8.190 nan 0.000 0.428 584 S N 3.201 118.951 115.700 0.082 0.000 2.356 584 S HA -0.096 4.372 4.470 -0.002 0.000 0.223 584 S C 1.365 175.984 174.600 0.031 0.000 1.032 584 S CA 2.004 60.231 58.200 0.045 0.000 1.005 584 S CB -0.022 63.199 63.200 0.035 0.000 0.867 584 S HN 0.683 nan 8.310 nan 0.000 0.449 585 S N 0.070 115.792 115.700 0.036 0.000 2.523 585 S HA 0.425 4.894 4.470 -0.002 0.000 0.275 585 S C 0.969 175.583 174.600 0.023 0.000 1.281 585 S CA -0.417 57.800 58.200 0.027 0.000 1.050 585 S CB 1.317 64.533 63.200 0.027 0.000 0.937 585 S HN 0.515 nan 8.310 nan 0.000 0.492 586 R N 4.022 124.532 120.500 0.017 0.000 2.062 586 R HA 0.017 4.356 4.340 -0.002 0.000 0.229 586 R C 2.340 178.642 176.300 0.002 0.000 1.128 586 R CA 2.504 58.608 56.100 0.008 0.000 0.960 586 R CB -1.210 29.097 30.300 0.012 0.000 0.855 586 R HN 0.771 nan 8.270 nan 0.000 0.432 587 E N 0.630 120.834 120.200 0.007 0.000 2.049 587 E HA -0.267 4.082 4.350 -0.002 0.000 0.198 587 E C 2.241 178.847 176.600 0.010 0.000 1.007 587 E CA 2.540 58.944 56.400 0.006 0.000 0.809 587 E CB -1.273 28.432 29.700 0.008 0.000 0.749 587 E HN 0.688 nan 8.360 nan 0.000 0.450 588 K N -0.301 120.110 120.400 0.018 0.000 2.103 588 K HA 0.054 4.373 4.320 -0.002 0.000 0.207 588 K C 2.288 178.910 176.600 0.036 0.000 1.048 588 K CA 2.149 58.453 56.287 0.027 0.000 0.930 588 K CB -0.691 31.830 32.500 0.035 0.000 0.716 588 K HN 0.468 nan 8.250 nan 0.000 0.444 589 M N 1.255 120.872 119.600 0.028 0.000 2.065 589 M HA -0.085 4.393 4.480 -0.002 0.000 0.259 589 M C 2.381 178.681 176.300 -0.000 0.000 1.069 589 M CA 2.835 58.145 55.300 0.017 0.000 1.110 589 M CB -0.600 31.976 32.600 -0.040 0.000 1.328 589 M HN 0.549 nan 8.290 nan 0.000 0.405 590 E N 0.342 120.532 120.200 -0.018 0.000 2.118 590 E HA -0.249 4.100 4.350 -0.002 0.000 0.195 590 E C 2.004 178.602 176.600 -0.004 0.000 0.992 590 E CA 2.098 58.483 56.400 -0.023 0.000 0.804 590 E CB -1.049 28.639 29.700 -0.021 0.000 0.741 590 E HN 0.769 nan 8.360 nan 0.000 0.458 591 K N 0.036 120.441 120.400 0.008 0.000 2.097 591 K HA -0.090 4.228 4.320 -0.002 0.000 0.205 591 K C 2.039 178.651 176.600 0.020 0.000 1.050 591 K CA 1.154 57.445 56.287 0.007 0.000 0.938 591 K CB 0.017 32.522 32.500 0.009 0.000 0.718 591 K HN 0.349 nan 8.250 nan 0.000 0.442 592 D N 1.130 121.568 120.400 0.064 0.000 2.144 592 D HA -0.144 4.494 4.640 -0.002 0.000 0.199 592 D C 1.926 178.325 176.300 0.165 0.000 0.984 592 D CA 1.086 55.151 54.000 0.107 0.000 0.834 592 D CB -0.088 40.846 40.800 0.223 0.000 0.955 592 D HN 0.199 nan 8.370 nan 0.000 0.465 593 I N 1.065 121.745 120.570 0.183 0.000 2.226 593 I HA -0.297 3.871 4.170 -0.002 0.000 0.245 593 I C 3.034 179.127 176.117 -0.041 0.000 1.100 593 I CA 1.496 62.882 61.300 0.143 0.000 1.374 593 I CB -0.535 37.467 38.000 0.003 0.000 1.057 593 I HN 0.024 nan 8.210 nan 0.000 0.413 594 Q N 0.674 120.426 119.800 -0.079 0.000 2.291 594 Q HA 0.022 4.361 4.340 -0.002 0.000 0.205 594 Q C 2.052 177.877 176.000 -0.291 0.000 0.970 594 Q CA 1.452 57.150 55.803 -0.174 0.000 0.876 594 Q CB -0.857 27.830 28.738 -0.085 0.000 0.935 594 Q HN 0.642 nan 8.270 nan 0.000 0.455 595 A N -0.456 122.273 122.820 -0.150 0.000 2.337 595 A HA 0.397 4.715 4.320 -0.002 0.000 0.227 595 A C 0.250 177.844 177.584 0.017 0.000 1.259 595 A CA 0.429 52.434 52.037 -0.054 0.000 0.870 595 A CB -0.577 18.423 19.000 -0.001 0.000 0.927 595 A HN 0.829 nan 8.150 nan 0.000 0.497 596 H N -2.980 116.110 119.070 0.033 0.000 2.770 596 H HA -0.224 4.331 4.556 -0.002 0.000 0.309 596 H C 1.437 176.743 175.328 -0.036 0.000 1.206 596 H CA 1.182 57.244 56.048 0.023 0.000 1.147 596 H CB -2.019 27.748 29.762 0.008 0.000 1.422 596 H HN 0.595 nan 8.280 nan 0.000 0.420 597 K N 0.033 120.415 120.400 -0.031 0.000 2.262 597 K HA 0.243 4.561 4.320 -0.002 0.000 0.200 597 K C 0.387 176.695 176.600 -0.487 0.000 1.049 597 K CA 1.179 57.289 56.287 -0.295 0.000 0.979 597 K CB 0.341 32.555 32.500 -0.477 0.000 0.773 597 K HN 0.272 nan 8.250 nan 0.000 0.474 598 F N -0.498 119.438 119.950 -0.023 0.000 2.422 598 F HA 0.429 4.954 4.527 -0.002 0.000 0.333 598 F C 1.338 177.155 175.800 0.027 0.000 1.095 598 F CA -1.251 56.747 58.000 -0.004 0.000 1.038 598 F CB 1.610 40.604 39.000 -0.009 0.000 1.156 598 F HN -0.146 nan 8.300 nan 0.000 0.483 599 I N 0.334 121.018 120.570 0.190 0.000 2.617 599 I HA -0.018 4.151 4.170 -0.002 0.000 0.256 599 I C 0.290 176.493 176.117 0.144 0.000 1.167 599 I CA 1.079 62.457 61.300 0.129 0.000 1.469 599 I CB 0.035 38.092 38.000 0.095 0.000 1.098 599 I HN 0.615 nan 8.210 nan 0.000 0.436 600 E N -0.179 120.136 120.200 0.191 0.000 2.401 600 E HA 0.652 5.000 4.350 -0.002 0.000 0.283 600 E C -1.787 174.883 176.600 0.117 0.000 1.053 600 E CA -0.519 55.962 56.400 0.134 0.000 0.842 600 E CB 1.689 31.446 29.700 0.095 0.000 1.222 600 E HN 0.050 nan 8.360 nan 0.000 0.429 601 A N 1.583 124.428 122.820 0.041 0.000 2.599 601 A HA 0.983 5.301 4.320 -0.002 0.000 0.290 601 A C -0.687 176.889 177.584 -0.013 0.000 1.101 601 A CA -0.076 51.934 52.037 -0.045 0.000 0.674 601 A CB 1.761 20.617 19.000 -0.241 0.000 1.277 601 A HN 0.874 nan 8.150 nan 0.000 0.419 602 G N -0.917 107.881 108.800 -0.003 0.000 2.441 602 G HA2 0.541 4.500 3.960 -0.002 0.000 0.294 602 G HA3 0.541 4.500 3.960 -0.002 0.000 0.294 602 G C -1.354 173.588 174.900 0.069 0.000 1.393 602 G CA 0.021 45.137 45.100 0.026 0.000 0.796 602 G HN 0.900 nan 8.290 nan 0.000 0.494 607 H N 0.251 119.371 119.070 0.084 0.000 2.737 607 H HA 0.668 5.223 4.556 -0.002 0.000 0.358 607 H C -0.877 174.414 175.328 -0.061 0.000 1.187 607 H CA -0.696 55.331 56.048 -0.035 0.000 1.221 607 H CB 1.114 30.787 29.762 -0.149 0.000 1.799 607 H HN 0.360 nan 8.280 nan 0.000 0.568 608 L N 1.505 122.687 121.223 -0.067 0.000 2.371 608 L HA 0.204 4.543 4.340 -0.002 0.000 0.272 608 L C -0.900 175.756 176.870 -0.357 0.000 1.124 608 L CA -0.071 54.694 54.840 -0.126 0.000 0.816 608 L CB 0.230 42.202 42.059 -0.145 0.000 1.129 608 L HN 0.403 nan 8.230 nan 0.000 0.448 609 Y N 0.848 121.108 120.300 -0.067 0.000 2.457 609 Y HA 0.700 5.249 4.550 -0.002 0.000 0.343 609 Y C 0.409 176.236 175.900 -0.121 0.000 0.994 609 Y CA -0.702 57.377 58.100 -0.035 0.000 1.031 609 Y CB 2.437 40.921 38.460 0.040 0.000 1.246 609 Y HN 0.550 nan 8.280 nan 0.000 0.449 610 G N 0.240 109.056 108.800 0.026 0.000 2.692 610 G HA2 0.552 4.510 3.960 -0.002 0.000 0.291 610 G HA3 0.552 4.510 3.960 -0.002 0.000 0.291 610 G C -1.621 173.506 174.900 0.378 0.000 1.423 610 G CA -0.934 44.136 45.100 -0.050 0.000 0.843 610 G HN 0.338 nan 8.290 nan 0.000 0.486 611 T N 1.227 116.069 114.554 0.480 0.000 2.842 611 T HA 0.534 4.883 4.350 -0.002 0.000 0.308 611 T C 0.577 175.515 174.700 0.395 0.000 1.041 611 T CA -0.318 62.023 62.100 0.402 0.000 0.964 611 T CB 0.816 69.821 68.868 0.228 0.000 0.972 611 T HN 0.935 nan 8.240 nan 0.000 0.460 612 S N 2.716 118.574 115.700 0.264 0.000 2.580 612 S HA 0.253 4.722 4.470 -0.002 0.000 0.274 612 S C 1.617 176.170 174.600 -0.079 0.000 1.329 612 S CA -0.792 57.293 58.200 -0.192 0.000 1.036 612 S CB 0.846 63.808 63.200 -0.397 0.000 0.919 612 S HN 0.321 nan 8.310 nan 0.000 0.515 613 V N 2.209 122.036 119.914 -0.144 0.000 2.287 613 V HA -0.196 3.922 4.120 -0.002 0.000 0.248 613 V C 2.949 178.997 176.094 -0.076 0.000 1.053 613 V CA 2.391 64.639 62.300 -0.087 0.000 1.027 613 V CB -1.323 30.441 31.823 -0.099 0.000 0.646 613 V HN 0.997 nan 8.190 nan 0.000 0.447 614 Q N 0.402 120.142 119.800 -0.100 0.000 2.096 614 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 614 Q C 2.420 178.407 176.000 -0.023 0.000 0.982 614 Q CA 2.323 58.083 55.803 -0.071 0.000 0.850 614 Q CB -0.743 27.941 28.738 -0.090 0.000 0.901 614 Q HN 0.574 nan 8.270 nan 0.000 0.422 615 S N -1.496 114.214 115.700 0.016 0.000 2.382 615 S HA -0.095 4.373 4.470 -0.002 0.000 0.228 615 S C 1.781 176.418 174.600 0.062 0.000 1.027 615 S CA 1.229 59.480 58.200 0.085 0.000 0.991 615 S CB -0.281 63.022 63.200 0.172 0.000 0.823 615 S HN 0.309 nan 8.310 nan 0.000 0.469 616 V N 1.666 121.604 119.914 0.040 0.000 2.358 616 V HA -0.072 4.047 4.120 -0.002 0.000 0.246 616 V C 2.609 178.705 176.094 0.003 0.000 1.047 616 V CA 2.076 64.395 62.300 0.032 0.000 1.035 616 V CB -0.717 31.119 31.823 0.021 0.000 0.658 616 V HN 0.455 nan 8.190 nan 0.000 0.452 617 R N 0.197 120.676 120.500 -0.034 0.000 2.091 617 R HA -0.195 4.144 4.340 -0.002 0.000 0.238 617 R C 2.279 178.565 176.300 -0.022 0.000 1.136 617 R CA 1.898 57.959 56.100 -0.065 0.000 0.959 617 R CB -0.228 30.018 30.300 -0.091 0.000 0.856 617 R HN 0.640 nan 8.270 nan 0.000 0.437 618 E N -0.435 119.765 120.200 0.000 0.000 2.058 618 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 618 E C 2.003 178.617 176.600 0.023 0.000 0.997 618 E CA 1.786 58.196 56.400 0.017 0.000 0.801 618 E CB -0.095 29.630 29.700 0.040 0.000 0.746 618 E HN 0.180 nan 8.360 nan 0.000 0.450 619 V N 1.499 121.432 119.914 0.031 0.000 2.295 619 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 619 V C 2.397 178.508 176.094 0.028 0.000 1.049 619 V CA 1.879 64.200 62.300 0.034 0.000 1.024 619 V CB -0.812 31.042 31.823 0.052 0.000 0.648 619 V HN 0.333 nan 8.190 nan 0.000 0.447 620 A N -0.076 122.766 122.820 0.037 0.000 1.940 620 A HA -0.241 4.077 4.320 -0.002 0.000 0.219 620 A C 2.310 179.940 177.584 0.076 0.000 1.176 620 A CA 2.455 54.533 52.037 0.068 0.000 0.631 620 A CB -0.751 18.289 19.000 0.066 0.000 0.814 620 A HN 0.647 nan 8.150 nan 0.000 0.446 621 E N -1.647 118.582 120.200 0.049 0.000 2.107 621 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 621 E C 2.189 178.803 176.600 0.023 0.000 0.982 621 E CA 1.877 58.307 56.400 0.050 0.000 0.809 621 E CB -1.468 28.248 29.700 0.027 0.000 0.756 621 E HN 0.977 nan 8.360 nan 0.000 0.459 622 Q N -0.706 119.100 119.800 0.010 0.000 2.515 622 Q HA 0.289 4.627 4.340 -0.002 0.000 0.215 622 Q C 2.180 178.164 176.000 -0.026 0.000 0.983 622 Q CA 1.758 57.559 55.803 -0.003 0.000 0.905 622 Q CB -0.856 27.883 28.738 0.001 0.000 0.961 622 Q HN 1.828 nan 8.270 nan 0.000 0.503 623 G N -0.438 108.338 108.800 -0.040 0.000 2.176 623 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.232 623 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.232 623 G C 0.233 175.020 174.900 -0.187 0.000 0.986 623 G CA 0.346 45.389 45.100 -0.096 0.000 0.643 623 G HN 1.030 nan 8.290 nan 0.000 0.522 624 K N 0.139 120.442 120.400 -0.161 0.000 2.267 624 K HA 0.694 5.012 4.320 -0.002 0.000 0.246 624 K C -0.568 175.907 176.600 -0.209 0.000 0.954 624 K CA -1.209 54.931 56.287 -0.245 0.000 0.824 624 K CB 1.425 33.859 32.500 -0.110 0.000 1.167 624 K HN 0.137 nan 8.250 nan 0.000 0.431 625 H N 0.704 119.708 119.070 -0.109 0.000 2.899 625 H HA 0.018 4.572 4.556 -0.002 0.000 0.303 625 H C -0.343 175.075 175.328 0.149 0.000 1.042 625 H CA -0.576 55.482 56.048 0.016 0.000 1.479 625 H CB 0.824 30.575 29.762 -0.019 0.000 1.493 625 H HN 0.567 nan 8.280 nan 0.000 0.534 626 C N 7.073 126.520 119.300 0.244 0.000 2.442 626 C HA 0.138 4.596 4.460 -0.002 0.000 0.362 626 C C 0.590 175.707 174.990 0.211 0.000 1.242 626 C CA -0.936 58.200 59.018 0.197 0.000 1.741 626 C CB -1.804 26.016 27.740 0.132 0.000 2.378 626 C HN 0.550 nan 8.230 nan 0.000 0.549 627 I N 8.364 129.063 120.570 0.215 0.000 2.483 627 I HA 0.133 4.302 4.170 -0.002 0.000 0.291 627 I C 0.384 176.568 176.117 0.111 0.000 1.112 627 I CA 0.583 61.981 61.300 0.163 0.000 1.350 627 I CB -0.239 37.843 38.000 0.137 0.000 1.419 627 I HN 0.553 nan 8.210 nan 0.000 0.523 628 L N 6.002 127.285 121.223 0.100 0.000 2.289 628 L HA 0.319 4.658 4.340 -0.002 0.000 0.285 628 L C 0.335 177.241 176.870 0.061 0.000 1.049 628 L CA -0.528 54.359 54.840 0.080 0.000 0.804 628 L CB 1.319 43.427 42.059 0.081 0.000 1.195 628 L HN 0.395 nan 8.230 nan 0.000 0.428 629 D N 3.610 124.041 120.400 0.052 0.000 2.557 629 D HA 0.383 5.021 4.640 -0.002 0.000 0.236 629 D C -0.627 175.695 176.300 0.036 0.000 1.154 629 D CA -0.138 53.885 54.000 0.037 0.000 0.985 629 D CB 0.497 41.314 40.800 0.027 0.000 1.010 629 D HN 0.273 nan 8.370 nan 0.000 0.516 630 V N -0.437 119.497 119.914 0.033 0.000 3.167 630 V HA 0.771 4.890 4.120 -0.002 0.000 0.310 630 V C 0.216 176.307 176.094 -0.004 0.000 1.207 630 V CA -0.895 61.420 62.300 0.025 0.000 1.059 630 V CB 1.234 33.080 31.823 0.039 0.000 1.079 630 V HN 0.285 nan 8.190 nan 0.000 0.446 631 S N 0.659 116.342 115.700 -0.028 0.000 2.669 631 S HA 0.682 5.151 4.470 -0.002 0.000 0.270 631 S C 1.335 175.820 174.600 -0.190 0.000 1.225 631 S CA 0.017 58.160 58.200 -0.096 0.000 0.991 631 S CB 1.227 64.375 63.200 -0.087 0.000 0.987 631 S HN 2.046 nan 8.310 nan 0.000 0.552 632 A N 1.319 123.889 122.820 -0.417 0.000 2.024 632 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 632 A C 2.024 179.254 177.584 -0.591 0.000 1.164 632 A CA 1.372 53.031 52.037 -0.631 0.000 0.643 632 A CB -1.141 17.100 19.000 -1.264 0.000 0.806 632 A HN 0.870 nan 8.150 nan 0.000 0.451 633 N N 0.520 118.930 118.700 -0.483 0.000 2.272 633 N HA -0.161 4.577 4.740 -0.002 0.000 0.185 633 N C 1.780 177.301 175.510 0.018 0.000 1.014 633 N CA 1.334 54.363 53.050 -0.035 0.000 0.870 633 N CB -0.324 38.212 38.487 0.083 0.000 0.975 633 N HN 0.528 nan 8.380 nan 0.000 0.433 634 A N 0.759 123.567 122.820 -0.020 0.000 2.121 634 A HA -0.017 4.301 4.320 -0.002 0.000 0.218 634 A C 2.451 180.057 177.584 0.036 0.000 1.154 634 A CA 0.624 52.677 52.037 0.026 0.000 0.679 634 A CB -0.381 18.636 19.000 0.028 0.000 0.795 634 A HN 0.083 nan 8.150 nan 0.000 0.458 635 V N 0.193 120.127 119.914 0.033 0.000 2.287 635 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 635 V C 2.720 178.858 176.094 0.073 0.000 1.053 635 V CA 2.056 64.399 62.300 0.072 0.000 1.027 635 V CB -0.734 31.153 31.823 0.106 0.000 0.646 635 V HN 0.482 nan 8.190 nan 0.000 0.447 636 R N 0.196 120.744 120.500 0.081 0.000 2.096 636 R HA -0.072 4.267 4.340 -0.002 0.000 0.235 636 R C 2.394 178.708 176.300 0.022 0.000 1.127 636 R CA 1.285 57.423 56.100 0.064 0.000 0.968 636 R CB -0.594 29.756 30.300 0.083 0.000 0.861 636 R HN 0.547 nan 8.270 nan 0.000 0.440 637 R N 0.247 120.766 120.500 0.031 0.000 2.092 637 R HA -0.008 4.330 4.340 -0.002 0.000 0.231 637 R C 2.418 178.704 176.300 -0.024 0.000 1.119 637 R CA 0.910 57.019 56.100 0.015 0.000 0.970 637 R CB -0.317 30.014 30.300 0.052 0.000 0.864 637 R HN 0.174 nan 8.270 nan 0.000 0.440 638 L N 0.715 121.927 121.223 -0.019 0.000 2.072 638 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 638 L C 2.478 179.262 176.870 -0.143 0.000 1.079 638 L CA 1.268 56.074 54.840 -0.057 0.000 0.752 638 L CB -0.333 41.718 42.059 -0.013 0.000 0.906 638 L HN 0.224 nan 8.230 nan 0.000 0.436 639 Q N -0.167 119.562 119.800 -0.118 0.000 2.124 639 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 639 Q C 2.385 178.192 176.000 -0.322 0.000 0.977 639 Q CA 1.607 57.284 55.803 -0.211 0.000 0.850 639 Q CB -0.289 28.445 28.738 -0.006 0.000 0.901 639 Q HN 0.550 nan 8.270 nan 0.000 0.429 640 A N 1.045 123.730 122.820 -0.226 0.000 1.969 640 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 640 A C 2.108 179.487 177.584 -0.342 0.000 1.169 640 A CA 1.355 53.227 52.037 -0.274 0.000 0.635 640 A CB -0.413 18.501 19.000 -0.143 0.000 0.810 640 A HN 0.355 nan 8.150 nan 0.000 0.445 641 A N -1.645 121.044 122.820 -0.218 0.000 2.259 641 A HA 0.327 4.645 4.320 -0.002 0.000 0.208 641 A C 0.628 178.191 177.584 -0.035 0.000 1.201 641 A CA 0.603 52.591 52.037 -0.083 0.000 0.824 641 A CB -0.776 18.175 19.000 -0.082 0.000 0.838 641 A HN 0.733 nan 8.150 nan 0.000 0.485 642 H N -2.589 116.361 119.070 -0.200 0.000 2.862 642 H HA -0.141 4.414 4.556 -0.002 0.000 0.290 642 H C -0.312 174.818 175.328 -0.331 0.000 1.211 642 H CA 0.950 56.849 56.048 -0.248 0.000 1.140 642 H CB -2.096 27.622 29.762 -0.073 0.000 1.341 642 H HN 0.418 nan 8.280 nan 0.000 0.392 643 L N 2.064 123.084 121.223 -0.338 0.000 2.502 643 L HA 0.200 4.538 4.340 -0.002 0.000 0.247 643 L C 0.166 176.965 176.870 -0.119 0.000 1.180 643 L CA -0.520 54.132 54.840 -0.312 0.000 0.956 643 L CB 0.320 42.210 42.059 -0.282 0.000 1.282 643 L HN 0.350 nan 8.230 nan 0.000 0.470 644 H N 3.528 122.741 119.070 0.239 0.000 3.253 644 H HA 0.085 4.640 4.556 -0.002 0.000 0.250 644 H C -2.073 173.382 175.328 0.212 0.000 1.051 644 H CA -1.150 55.022 56.048 0.207 0.000 1.458 644 H CB -0.085 29.798 29.762 0.202 0.000 1.549 644 H HN 0.306 nan 8.280 nan 0.000 0.506 645 P HA 0.172 nan 4.420 nan 0.000 0.276 645 P C 0.214 177.631 177.300 0.195 0.000 1.261 645 P CA -0.479 62.741 63.100 0.200 0.000 0.800 645 P CB 1.568 33.356 31.700 0.147 0.000 1.066 646 I N 0.825 121.490 120.570 0.158 0.000 2.307 646 I HA 0.295 4.463 4.170 -0.002 0.000 0.287 646 I C 0.468 176.660 176.117 0.125 0.000 1.054 646 I CA -0.694 60.684 61.300 0.130 0.000 1.218 646 I CB 0.873 38.917 38.000 0.073 0.000 1.398 646 I HN 0.296 nan 8.210 nan 0.000 0.475 647 A N 8.512 131.430 122.820 0.163 0.000 2.260 647 A HA 0.675 4.994 4.320 -0.002 0.000 0.312 647 A C -0.282 177.379 177.584 0.128 0.000 1.321 647 A CA -0.306 51.828 52.037 0.162 0.000 0.928 647 A CB -0.011 19.140 19.000 0.252 0.000 1.158 647 A HN 0.696 nan 8.150 nan 0.000 0.542 648 I N 3.002 123.595 120.570 0.038 0.000 2.355 648 I HA 0.276 4.444 4.170 -0.002 0.000 0.288 648 I C -0.763 175.283 176.117 -0.118 0.000 0.999 648 I CA -0.418 60.867 61.300 -0.026 0.000 1.163 648 I CB 1.300 39.283 38.000 -0.028 0.000 1.316 648 I HN 0.653 nan 8.210 nan 0.000 0.454 649 F N 8.173 127.831 119.950 -0.487 0.000 2.405 649 F HA 0.536 5.062 4.527 -0.002 0.000 0.355 649 F C -0.237 175.358 175.800 -0.342 0.000 1.121 649 F CA -1.015 56.593 58.000 -0.654 0.000 1.112 649 F CB 0.734 38.864 39.000 -1.450 0.000 1.126 649 F HN 0.235 nan 8.300 nan 0.000 0.481 650 I N 7.360 127.477 120.570 -0.755 0.000 2.291 650 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 650 I C 0.115 175.563 176.117 -1.115 0.000 1.064 650 I CA -0.358 60.555 61.300 -0.645 0.000 1.269 650 I CB 0.511 38.332 38.000 -0.299 0.000 1.418 650 I HN 0.489 nan 8.210 nan 0.000 0.485 651 R N 8.561 128.483 120.500 -0.964 0.000 2.229 651 R HA 0.435 4.774 4.340 -0.002 0.000 0.328 651 R C -2.642 173.515 176.300 -0.239 0.000 1.009 651 R CA -1.574 54.076 56.100 -0.749 0.000 0.864 651 R CB 1.180 31.246 30.300 -0.391 0.000 1.085 651 R HN 0.206 nan 8.270 nan 0.000 0.453 652 P HA 0.191 nan 4.420 nan 0.000 0.276 652 P C -0.306 177.115 177.300 0.200 0.000 1.235 652 P CA -0.208 62.961 63.100 0.115 0.000 0.772 652 P CB 0.864 32.755 31.700 0.318 0.000 0.871 653 R N 1.242 121.809 120.500 0.113 0.000 2.189 653 R HA 0.076 4.414 4.340 -0.002 0.000 0.218 653 R C 0.670 177.044 176.300 0.123 0.000 1.074 653 R CA 0.835 57.000 56.100 0.108 0.000 0.991 653 R CB -0.000 30.324 30.300 0.041 0.000 0.883 653 R HN 0.709 nan 8.270 nan 0.000 0.457 654 S N -2.243 113.466 115.700 0.016 0.000 2.663 654 S HA 0.030 4.499 4.470 -0.002 0.000 0.264 654 S C 0.115 174.243 174.600 -0.787 0.000 1.112 654 S CA -0.924 57.028 58.200 -0.414 0.000 0.823 654 S CB 0.278 63.333 63.200 -0.243 0.000 1.111 654 S HN -0.036 nan 8.310 nan 0.000 0.476 655 L N 1.468 122.039 121.223 -1.087 0.000 2.046 655 L HA 0.192 4.531 4.340 -0.002 0.000 0.208 655 L C 2.765 179.459 176.870 -0.294 0.000 1.077 655 L CA 3.164 57.592 54.840 -0.687 0.000 0.747 655 L CB -1.676 40.089 42.059 -0.490 0.000 0.896 655 L HN 1.060 nan 8.230 nan 0.000 0.432 656 E N -0.199 119.859 120.200 -0.236 0.000 2.106 656 E HA -0.282 4.067 4.350 -0.002 0.000 0.192 656 E C 2.085 178.631 176.600 -0.091 0.000 0.984 656 E CA 1.305 57.630 56.400 -0.126 0.000 0.806 656 E CB -1.339 28.301 29.700 -0.100 0.000 0.750 656 E HN 0.779 nan 8.360 nan 0.000 0.458 657 N N 0.168 118.808 118.700 -0.101 0.000 2.223 657 N HA -0.144 4.595 4.740 -0.002 0.000 0.185 657 N C 2.036 177.534 175.510 -0.019 0.000 1.016 657 N CA 1.559 54.581 53.050 -0.046 0.000 0.863 657 N CB -0.053 38.416 38.487 -0.029 0.000 0.983 657 N HN 0.327 nan 8.380 nan 0.000 0.429 658 V N 1.921 121.820 119.914 -0.025 0.000 2.287 658 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 658 V C 2.433 178.532 176.094 0.008 0.000 1.053 658 V CA 1.337 63.648 62.300 0.019 0.000 1.027 658 V CB -0.485 31.365 31.823 0.044 0.000 0.646 658 V HN 0.341 nan 8.190 nan 0.000 0.447 659 L N -0.356 120.858 121.223 -0.014 0.000 2.275 659 L HA -0.153 4.186 4.340 -0.002 0.000 0.215 659 L C 2.471 179.339 176.870 -0.004 0.000 1.119 659 L CA 1.301 56.134 54.840 -0.012 0.000 0.790 659 L CB -0.576 41.469 42.059 -0.023 0.000 0.919 659 L HN 0.461 nan 8.230 nan 0.000 0.443 660 E N 0.631 120.829 120.200 -0.002 0.000 2.076 660 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 660 E C 2.176 178.796 176.600 0.033 0.000 0.979 660 E CA 1.225 57.631 56.400 0.009 0.000 0.807 660 E CB -0.016 29.686 29.700 0.003 0.000 0.761 660 E HN 0.634 nan 8.360 nan 0.000 0.454 661 I N -1.262 119.335 120.570 0.044 0.000 3.059 661 I HA 0.086 4.255 4.170 -0.002 0.000 0.270 661 I C 0.632 176.810 176.117 0.100 0.000 1.238 661 I CA 0.376 61.731 61.300 0.091 0.000 1.478 661 I CB 0.211 38.263 38.000 0.086 0.000 1.097 661 I HN -0.140 nan 8.210 nan 0.000 0.455 662 N N 2.014 120.740 118.700 0.042 0.000 2.617 662 N HA 0.287 5.026 4.740 -0.002 0.000 0.263 662 N C 0.118 175.619 175.510 -0.015 0.000 1.074 662 N CA 0.057 53.108 53.050 0.002 0.000 0.841 662 N CB 1.641 40.129 38.487 0.002 0.000 1.221 662 N HN 0.233 nan 8.380 nan 0.000 0.529 663 K N 1.092 121.475 120.400 -0.028 0.000 2.520 663 K HA 0.203 4.521 4.320 -0.002 0.000 0.205 663 K C 1.197 177.773 176.600 -0.040 0.000 1.035 663 K CA 0.696 56.967 56.287 -0.027 0.000 1.188 663 K CB -0.617 31.870 32.500 -0.022 0.000 0.894 663 K HN 0.636 nan 8.250 nan 0.000 0.497 664 R N 0.730 121.200 120.500 -0.050 0.000 2.596 664 R HA 0.553 4.892 4.340 -0.002 0.000 0.369 664 R C 0.490 176.768 176.300 -0.037 0.000 1.042 664 R CA 0.434 56.503 56.100 -0.051 0.000 1.120 664 R CB -0.829 29.425 30.300 -0.076 0.000 1.353 664 R HN 0.840 nan 8.270 nan 0.000 0.564 665 I N -3.674 116.880 120.570 -0.026 0.000 3.042 665 I HA 0.760 4.928 4.170 -0.002 0.000 0.310 665 I C 0.187 176.298 176.117 -0.010 0.000 1.117 665 I CA -0.950 60.340 61.300 -0.016 0.000 1.003 665 I CB 2.468 40.463 38.000 -0.008 0.000 1.228 665 I HN 0.046 nan 8.210 nan 0.000 0.443 666 T N -0.343 114.208 114.554 -0.005 0.000 2.788 666 T HA 0.444 4.793 4.350 -0.002 0.000 0.280 666 T C 1.143 175.843 174.700 -0.000 0.000 0.984 666 T CA 0.382 62.480 62.100 -0.004 0.000 0.972 666 T CB 1.257 70.124 68.868 -0.002 0.000 1.039 666 T HN 0.904 nan 8.240 nan 0.000 0.530 667 E N 0.040 120.239 120.200 -0.002 0.000 2.077 667 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 667 E C 2.007 178.612 176.600 0.008 0.000 0.989 667 E CA 1.427 57.825 56.400 -0.002 0.000 0.800 667 E CB -1.001 28.695 29.700 -0.007 0.000 0.746 667 E HN 0.784 nan 8.360 nan 0.000 0.452 668 E N 0.102 120.308 120.200 0.011 0.000 2.110 668 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 668 E C 2.254 178.871 176.600 0.028 0.000 0.988 668 E CA 1.308 57.720 56.400 0.019 0.000 0.804 668 E CB -0.164 29.546 29.700 0.015 0.000 0.745 668 E HN 0.709 nan 8.360 nan 0.000 0.458 669 Q N -0.449 119.364 119.800 0.022 0.000 2.119 669 Q HA -0.076 4.262 4.340 -0.002 0.000 0.201 669 Q C 2.083 178.109 176.000 0.042 0.000 0.972 669 Q CA 1.288 57.107 55.803 0.027 0.000 0.847 669 Q CB -0.076 28.672 28.738 0.016 0.000 0.903 669 Q HN 0.222 nan 8.270 nan 0.000 0.433 670 A N 1.187 124.028 122.820 0.036 0.000 1.933 670 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 670 A C 2.329 179.967 177.584 0.090 0.000 1.175 670 A CA 1.882 53.949 52.037 0.049 0.000 0.628 670 A CB -0.887 18.123 19.000 0.016 0.000 0.814 670 A HN 0.400 nan 8.150 nan 0.000 0.444 671 R N -0.939 119.606 120.500 0.075 0.000 2.075 671 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 671 R C 2.520 178.907 176.300 0.145 0.000 1.126 671 R CA 2.672 58.840 56.100 0.113 0.000 0.963 671 R CB -1.711 28.632 30.300 0.072 0.000 0.858 671 R HN 0.756 nan 8.270 nan 0.000 0.435 672 K N 0.380 120.839 120.400 0.098 0.000 2.097 672 K HA 0.329 4.648 4.320 -0.002 0.000 0.205 672 K C 2.637 179.296 176.600 0.099 0.000 1.050 672 K CA 1.639 57.978 56.287 0.085 0.000 0.938 672 K CB -1.000 31.535 32.500 0.058 0.000 0.718 672 K HN 0.781 nan 8.250 nan 0.000 0.442 673 A N -0.152 122.735 122.820 0.112 0.000 1.898 673 A HA 0.104 4.422 4.320 -0.002 0.000 0.216 673 A C 2.181 179.864 177.584 0.165 0.000 1.181 673 A CA 1.526 53.633 52.037 0.118 0.000 0.620 673 A CB -0.501 18.561 19.000 0.105 0.000 0.819 673 A HN 0.588 nan 8.150 nan 0.000 0.442 674 F N 1.607 121.585 119.950 0.045 0.000 2.134 674 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 674 F C 2.463 178.304 175.800 0.068 0.000 1.097 674 F CA 1.811 59.843 58.000 0.054 0.000 1.264 674 F CB -0.834 38.189 39.000 0.038 0.000 1.001 674 F HN 0.390 nan 8.300 nan 0.000 0.479 675 D N -0.101 120.337 120.400 0.063 0.000 2.117 675 D HA -0.168 4.470 4.640 -0.002 0.000 0.198 675 D C 2.277 178.553 176.300 -0.040 0.000 0.982 675 D CA 1.578 55.561 54.000 -0.027 0.000 0.828 675 D CB -0.712 40.118 40.800 0.050 0.000 0.967 675 D HN 0.388 nan 8.370 nan 0.000 0.464 676 R N -0.149 120.363 120.500 0.019 0.000 2.092 676 R HA 0.103 4.441 4.340 -0.002 0.000 0.231 676 R C 2.863 179.194 176.300 0.052 0.000 1.119 676 R CA 1.074 57.198 56.100 0.040 0.000 0.970 676 R CB -0.201 30.137 30.300 0.063 0.000 0.864 676 R HN 0.411 nan 8.270 nan 0.000 0.440 677 A N 0.288 123.140 122.820 0.053 0.000 1.902 677 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 677 A C 2.128 179.758 177.584 0.078 0.000 1.181 677 A CA 1.869 54.003 52.037 0.162 0.000 0.623 677 A CB -0.751 18.336 19.000 0.145 0.000 0.818 677 A HN 0.251 nan 8.150 nan 0.000 0.443 678 T N 0.124 114.591 114.554 -0.144 0.000 2.684 678 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 678 T C 2.400 177.053 174.700 -0.078 0.000 1.036 678 T CA 2.574 64.571 62.100 -0.172 0.000 1.148 678 T CB -0.412 68.278 68.868 -0.296 0.000 0.863 678 T HN 0.692 nan 8.240 nan 0.000 0.436 679 K N 0.721 121.090 120.400 -0.052 0.000 2.211 679 K HA 0.164 4.482 4.320 -0.002 0.000 0.203 679 K C 2.081 178.683 176.600 0.003 0.000 1.050 679 K CA 1.000 57.271 56.287 -0.026 0.000 0.945 679 K CB -1.024 31.474 32.500 -0.003 0.000 0.732 679 K HN 0.257 nan 8.250 nan 0.000 0.451 680 L N 1.098 122.340 121.223 0.033 0.000 2.044 680 L HA 0.001 4.340 4.340 -0.002 0.000 0.205 680 L C 2.573 179.430 176.870 -0.020 0.000 1.075 680 L CA 2.384 57.279 54.840 0.091 0.000 0.747 680 L CB -0.233 41.861 42.059 0.058 0.000 0.903 680 L HN 0.630 nan 8.230 nan 0.000 0.435 681 E N -1.272 118.821 120.200 -0.179 0.000 2.106 681 E HA -0.267 4.082 4.350 -0.002 0.000 0.192 681 E C 2.104 178.611 176.600 -0.155 0.000 0.984 681 E CA 1.379 57.660 56.400 -0.197 0.000 0.806 681 E CB 0.043 29.710 29.700 -0.056 0.000 0.750 681 E HN 0.637 nan 8.360 nan 0.000 0.458 682 Q N 1.085 120.814 119.800 -0.117 0.000 2.084 682 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 682 Q C 1.784 177.665 176.000 -0.199 0.000 0.978 682 Q CA 1.863 57.588 55.803 -0.130 0.000 0.844 682 Q CB -0.655 28.022 28.738 -0.101 0.000 0.898 682 Q HN 0.588 nan 8.270 nan 0.000 0.426 683 E N -2.259 117.793 120.200 -0.247 0.000 2.216 683 E HA 0.086 4.435 4.350 -0.002 0.000 0.192 683 E C 0.565 176.749 176.600 -0.694 0.000 0.973 683 E CA 0.224 56.345 56.400 -0.466 0.000 0.851 683 E CB 0.304 29.654 29.700 -0.584 0.000 0.804 683 E HN 0.651 nan 8.360 nan 0.000 0.477 684 F N -0.031 119.701 119.950 -0.364 0.000 2.654 684 F HA 0.227 4.753 4.527 -0.002 0.000 0.303 684 F C 1.777 176.898 175.800 -1.131 0.000 1.099 684 F CA -0.183 57.483 58.000 -0.557 0.000 1.270 684 F CB 0.699 39.455 39.000 -0.406 0.000 1.024 684 F HN -0.086 nan 8.300 nan 0.000 0.548 685 T N 0.316 114.368 114.554 -0.837 0.000 2.685 685 T HA -0.307 4.042 4.350 -0.002 0.000 0.268 685 T C 2.401 176.888 174.700 -0.356 0.000 1.034 685 T CA 2.256 63.858 62.100 -0.830 0.000 1.149 685 T CB -0.279 68.436 68.868 -0.255 0.000 0.860 685 T HN 0.570 nan 8.240 nan 0.000 0.449 686 E N -0.145 119.960 120.200 -0.160 0.000 2.267 686 E HA -0.166 4.183 4.350 -0.002 0.000 0.197 686 E C 2.171 178.811 176.600 0.065 0.000 0.998 686 E CA 1.534 57.948 56.400 0.023 0.000 0.830 686 E CB -1.421 28.277 29.700 -0.003 0.000 0.751 686 E HN 0.805 nan 8.360 nan 0.000 0.491 687 C N -0.484 118.797 119.300 -0.033 0.000 2.594 687 C HA 0.353 4.811 4.460 -0.002 0.000 0.265 687 C C 1.103 176.273 174.990 0.301 0.000 1.351 687 C CA -0.965 58.123 59.018 0.115 0.000 1.744 687 C CB -1.421 26.406 27.740 0.146 0.000 1.890 687 C HN 0.573 nan 8.230 nan 0.000 0.551 688 F N 1.346 121.448 119.950 0.253 0.000 2.443 688 F HA 0.101 4.626 4.527 -0.002 0.000 0.353 688 F C 1.444 177.503 175.800 0.431 0.000 1.101 688 F CA -0.544 57.618 58.000 0.271 0.000 1.226 688 F CB 0.657 39.719 39.000 0.104 0.000 1.140 688 F HN 0.007 nan 8.300 nan 0.000 0.557 689 S N 1.738 117.743 115.700 0.508 0.000 2.439 689 S HA 0.289 4.758 4.470 -0.002 0.000 0.224 689 S C 0.384 175.236 174.600 0.421 0.000 1.029 689 S CA 0.344 58.764 58.200 0.368 0.000 0.946 689 S CB 0.299 63.639 63.200 0.234 0.000 0.797 689 S HN 0.692 nan 8.310 nan 0.000 0.504 690 A N 0.476 123.554 122.820 0.431 0.000 2.612 690 A HA 0.750 5.069 4.320 -0.002 0.000 0.293 690 A C -1.710 175.991 177.584 0.196 0.000 1.075 690 A CA -0.650 51.614 52.037 0.378 0.000 0.680 690 A CB 0.918 20.029 19.000 0.185 0.000 1.279 690 A HN 0.208 nan 8.150 nan 0.000 0.411 691 I N 1.346 122.005 120.570 0.149 0.000 2.418 691 I HA 0.477 4.645 4.170 -0.002 0.000 0.287 691 I C -0.873 175.224 176.117 -0.033 0.000 1.008 691 I CA -0.888 60.397 61.300 -0.025 0.000 1.104 691 I CB 1.906 39.866 38.000 -0.067 0.000 1.264 691 I HN 0.362 nan 8.210 nan 0.000 0.438 692 V N 6.315 126.150 119.914 -0.132 0.000 2.581 692 V HA 0.496 4.614 4.120 -0.002 0.000 0.303 692 V C -0.196 175.809 176.094 -0.148 0.000 1.041 692 V CA -0.441 61.791 62.300 -0.114 0.000 0.907 692 V CB 2.155 33.904 31.823 -0.123 0.000 0.994 692 V HN 0.719 nan 8.190 nan 0.000 0.442 693 E N 1.353 121.501 120.200 -0.086 0.000 2.416 693 E HA 0.827 5.176 4.350 -0.002 0.000 0.273 693 E C -0.398 176.177 176.600 -0.042 0.000 0.935 693 E CA -0.721 55.635 56.400 -0.073 0.000 0.784 693 E CB 2.777 32.453 29.700 -0.039 0.000 1.301 693 E HN 0.922 nan 8.360 nan 0.000 0.454 694 G N 0.223 109.005 108.800 -0.029 0.000 2.451 694 G HA2 0.152 4.110 3.960 -0.002 0.000 0.292 694 G HA3 0.152 4.110 3.960 -0.002 0.000 0.292 694 G C -1.018 173.881 174.900 -0.002 0.000 1.427 694 G CA -0.565 44.528 45.100 -0.013 0.000 0.792 694 G HN 0.446 nan 8.290 nan 0.000 0.498 695 D N -0.291 120.112 120.400 0.005 0.000 2.369 695 D HA 0.237 4.876 4.640 -0.002 0.000 0.211 695 D C 0.970 177.283 176.300 0.022 0.000 1.077 695 D CA 1.053 55.058 54.000 0.009 0.000 0.842 695 D CB 0.808 41.612 40.800 0.006 0.000 0.947 695 D HN 0.654 nan 8.370 nan 0.000 0.509 696 S N -1.158 114.561 115.700 0.032 0.000 2.567 696 S HA 0.206 4.675 4.470 -0.002 0.000 0.270 696 S C 0.230 174.886 174.600 0.092 0.000 1.152 696 S CA -0.837 57.403 58.200 0.066 0.000 0.835 696 S CB 0.845 64.079 63.200 0.057 0.000 1.115 696 S HN -0.105 nan 8.310 nan 0.000 0.459 697 F N 1.942 121.898 119.950 0.010 0.000 2.171 697 F HA 0.021 4.547 4.527 -0.002 0.000 0.300 697 F C 1.954 177.795 175.800 0.068 0.000 1.090 697 F CA 2.158 60.171 58.000 0.021 0.000 1.293 697 F CB -0.430 38.564 39.000 -0.011 0.000 1.013 697 F HN 0.761 nan 8.300 nan 0.000 0.486 698 E N 0.474 120.697 120.200 0.038 0.000 2.085 698 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 698 E C 2.130 178.713 176.600 -0.027 0.000 0.994 698 E CA 1.713 58.113 56.400 0.000 0.000 0.801 698 E CB -0.513 29.229 29.700 0.070 0.000 0.743 698 E HN 0.697 nan 8.360 nan 0.000 0.453 699 E N 0.298 120.485 120.200 -0.021 0.000 2.072 699 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 699 E C 2.001 178.586 176.600 -0.025 0.000 0.985 699 E CA 0.908 57.312 56.400 0.006 0.000 0.801 699 E CB -0.139 29.564 29.700 0.005 0.000 0.750 699 E HN 0.257 nan 8.360 nan 0.000 0.452 700 I N 0.288 120.786 120.570 -0.120 0.000 2.315 700 I HA -0.244 3.924 4.170 -0.002 0.000 0.248 700 I C 2.244 178.224 176.117 -0.228 0.000 1.117 700 I CA 0.974 62.173 61.300 -0.167 0.000 1.404 700 I CB -0.247 37.653 38.000 -0.168 0.000 1.071 700 I HN 0.259 nan 8.210 nan 0.000 0.419 701 Y N 0.877 120.853 120.300 -0.540 0.000 2.163 701 Y HA -0.336 4.213 4.550 -0.002 0.000 0.288 701 Y C 2.763 178.544 175.900 -0.198 0.000 1.136 701 Y CA 2.164 59.973 58.100 -0.485 0.000 1.147 701 Y CB -0.634 37.410 38.460 -0.693 0.000 0.987 701 Y HN 0.266 nan 8.280 nan 0.000 0.509 702 H N 0.105 119.058 119.070 -0.195 0.000 2.319 702 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 702 H C 2.038 177.252 175.328 -0.191 0.000 1.092 702 H CA 2.501 58.445 56.048 -0.174 0.000 1.302 702 H CB -0.149 29.571 29.762 -0.070 0.000 1.373 702 H HN 0.280 nan 8.280 nan 0.000 0.497 703 K N -0.355 119.861 120.400 -0.307 0.000 2.097 703 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 703 K C 2.316 178.745 176.600 -0.285 0.000 1.050 703 K CA 1.164 57.264 56.287 -0.312 0.000 0.938 703 K CB -0.031 32.388 32.500 -0.135 0.000 0.718 703 K HN 0.130 nan 8.250 nan 0.000 0.442 704 V N 2.066 121.812 119.914 -0.279 0.000 2.287 704 V HA -0.289 3.829 4.120 -0.002 0.000 0.248 704 V C 2.061 177.985 176.094 -0.284 0.000 1.053 704 V CA 1.783 63.934 62.300 -0.249 0.000 1.027 704 V CB -0.360 31.318 31.823 -0.242 0.000 0.646 704 V HN 0.306 nan 8.190 nan 0.000 0.447 705 K N -0.606 119.551 120.400 -0.406 0.000 2.097 705 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 705 K C 2.403 178.842 176.600 -0.268 0.000 1.049 705 K CA 1.040 57.116 56.287 -0.353 0.000 0.933 705 K CB -0.210 32.037 32.500 -0.422 0.000 0.717 705 K HN 0.269 nan 8.250 nan 0.000 0.442 706 R N 0.607 120.915 120.500 -0.320 0.000 2.092 706 R HA -0.053 4.286 4.340 -0.002 0.000 0.231 706 R C 2.294 178.503 176.300 -0.152 0.000 1.119 706 R CA 0.817 56.769 56.100 -0.247 0.000 0.970 706 R CB -0.759 29.346 30.300 -0.324 0.000 0.864 706 R HN 0.070 nan 8.270 nan 0.000 0.440 707 V N 1.524 121.353 119.914 -0.142 0.000 2.307 707 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 707 V C 2.423 178.475 176.094 -0.070 0.000 1.045 707 V CA 1.551 63.806 62.300 -0.076 0.000 1.024 707 V CB -0.418 31.372 31.823 -0.056 0.000 0.651 707 V HN 0.173 nan 8.190 nan 0.000 0.449 708 I N -0.061 120.447 120.570 -0.104 0.000 2.163 708 I HA -0.288 3.880 4.170 -0.002 0.000 0.243 708 I C 2.622 178.664 176.117 -0.126 0.000 1.085 708 I CA 2.050 63.271 61.300 -0.131 0.000 1.347 708 I CB -0.398 37.524 38.000 -0.130 0.000 1.044 708 I HN 0.418 nan 8.210 nan 0.000 0.408 709 E N 1.183 121.319 120.200 -0.106 0.000 2.077 709 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 709 E C 2.001 178.575 176.600 -0.043 0.000 0.989 709 E CA 1.808 58.163 56.400 -0.076 0.000 0.800 709 E CB -0.145 29.504 29.700 -0.085 0.000 0.746 709 E HN 0.601 nan 8.360 nan 0.000 0.452 710 D N 0.633 121.011 120.400 -0.038 0.000 2.144 710 D HA -0.083 4.555 4.640 -0.002 0.000 0.199 710 D C 1.845 178.155 176.300 0.017 0.000 0.984 710 D CA 1.299 55.296 54.000 -0.005 0.000 0.834 710 D CB -0.443 40.357 40.800 0.001 0.000 0.955 710 D HN 0.190 nan 8.370 nan 0.000 0.465 711 L N -0.667 120.561 121.223 0.010 0.000 2.741 711 L HA 0.398 4.737 4.340 -0.002 0.000 0.237 711 L C 2.121 179.000 176.870 0.014 0.000 1.178 711 L CA 0.551 55.410 54.840 0.031 0.000 0.973 711 L CB 0.453 42.540 42.059 0.048 0.000 1.255 711 L HN 0.260 nan 8.230 nan 0.000 0.498 712 S N 0.582 116.284 115.700 0.003 0.000 2.562 712 S HA 0.535 5.003 4.470 -0.002 0.000 0.246 712 S C 0.868 175.460 174.600 -0.013 0.000 1.056 712 S CA -0.236 57.983 58.200 0.032 0.000 1.042 712 S CB -0.027 63.231 63.200 0.096 0.000 0.822 712 S HN 0.268 nan 8.310 nan 0.000 0.465 713 G N 0.875 109.650 108.800 -0.041 0.000 2.502 713 G HA2 0.540 4.498 3.960 -0.002 0.000 0.305 713 G HA3 0.540 4.498 3.960 -0.002 0.000 0.305 713 G C -1.778 173.028 174.900 -0.156 0.000 1.190 713 G CA -1.303 43.758 45.100 -0.065 0.000 0.933 713 G HN 0.075 nan 8.290 nan 0.000 0.503 714 P HA -0.032 nan 4.420 nan 0.000 0.219 714 P C -0.477 176.422 177.300 -0.669 0.000 1.146 714 P CA 0.996 63.834 63.100 -0.437 0.000 0.808 714 P CB 0.056 31.506 31.700 -0.417 0.000 0.779 715 Y N -0.138 120.013 120.300 -0.248 0.000 2.352 715 Y HA 0.469 5.018 4.550 -0.002 0.000 0.339 715 Y C 0.814 176.516 175.900 -0.330 0.000 0.992 715 Y CA -1.231 56.682 58.100 -0.312 0.000 1.100 715 Y CB 1.092 39.349 38.460 -0.338 0.000 1.192 715 Y HN -0.195 nan 8.280 nan 0.000 0.458 716 I N -2.004 118.413 120.570 -0.256 0.000 3.074 716 I HA 0.637 4.806 4.170 -0.002 0.000 0.310 716 I C -1.720 174.186 176.117 -0.352 0.000 1.153 716 I CA -1.431 59.724 61.300 -0.242 0.000 0.993 716 I CB 2.248 40.169 38.000 -0.131 0.000 1.237 716 I HN 0.480 nan 8.210 nan 0.000 0.443 717 W N 3.455 124.699 121.300 -0.094 0.000 2.376 717 W HA 0.672 5.330 4.660 -0.002 0.000 0.322 717 W C -0.320 176.122 176.519 -0.127 0.000 1.160 717 W CA -0.402 56.880 57.345 -0.104 0.000 1.218 717 W CB 1.778 31.188 29.460 -0.084 0.000 1.205 717 W HN 0.500 nan 8.180 nan 0.000 0.559 718 V N 0.683 120.667 119.914 0.117 0.000 3.087 718 V HA 0.614 4.733 4.120 -0.002 0.000 0.306 718 V C -2.830 173.308 176.094 0.073 0.000 1.187 718 V CA -3.543 58.749 62.300 -0.013 0.000 0.999 718 V CB 1.596 33.265 31.823 -0.258 0.000 1.049 718 V HN 0.274 nan 8.190 nan 0.000 0.431 719 P HA 0.264 nan 4.420 nan 0.000 0.261 719 P C 0.072 177.428 177.300 0.093 0.000 1.173 719 P CA 0.993 64.149 63.100 0.093 0.000 0.760 719 P CB 0.355 32.110 31.700 0.092 0.000 0.783 720 A N 0.000 122.882 122.820 0.103 0.000 2.254 720 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 720 A CA 0.000 52.094 52.037 0.095 0.000 0.836 720 A CB 0.000 19.064 19.000 0.107 0.000 0.831 720 A HN 0.000 nan 8.150 nan 0.000 0.486