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 2j2j_1_F DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ 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 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.565 177.584 -0.031 0.000 1.274 361 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 361 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 362 P HA 0.660 nan 4.420 nan 0.000 0.276 362 P C -0.746 176.527 177.300 -0.045 0.000 1.244 362 P CA -0.289 62.786 63.100 -0.042 0.000 0.801 362 P CB 1.237 32.913 31.700 -0.040 0.000 1.006 363 I N -0.198 120.334 120.570 -0.063 0.000 2.775 363 I HA 0.282 4.452 4.170 0.001 0.000 0.295 363 I C -1.624 174.402 176.117 -0.151 0.000 1.287 363 I CA -0.329 60.919 61.300 -0.087 0.000 1.029 363 I CB 2.529 40.495 38.000 -0.057 0.000 1.282 363 I HN 0.275 nan 8.210 nan 0.000 0.426 364 T N 7.715 122.136 114.554 -0.221 0.000 2.824 364 T HA 0.609 4.959 4.350 0.001 0.000 0.282 364 T C -0.459 173.975 174.700 -0.442 0.000 0.993 364 T CA -0.404 61.507 62.100 -0.315 0.000 0.967 364 T CB 1.538 70.171 68.868 -0.393 0.000 0.960 364 T HN 0.373 nan 8.240 nan 0.000 0.441 365 L N 4.548 125.497 121.223 -0.457 0.000 2.329 365 L HA 0.815 5.155 4.340 0.001 0.000 0.279 365 L C -0.769 175.697 176.870 -0.673 0.000 1.014 365 L CA -0.888 53.520 54.840 -0.720 0.000 0.814 365 L CB 1.408 43.058 42.059 -0.683 0.000 1.257 365 L HN 0.703 nan 8.230 nan 0.000 0.424 366 W N 1.193 121.742 121.300 -1.251 0.000 2.959 366 W HA 0.339 4.999 4.660 0.001 0.000 0.358 366 W C 0.151 176.263 176.519 -0.679 0.000 1.228 366 W CA -0.723 56.096 57.345 -0.876 0.000 1.183 366 W CB 0.545 29.718 29.460 -0.478 0.000 1.467 366 W HN 0.477 nan 8.180 nan 0.000 0.578 367 T N -0.438 113.905 114.554 -0.352 0.000 3.088 367 T HA 0.420 4.771 4.350 0.001 0.000 0.259 367 T C 1.070 175.386 174.700 -0.639 0.000 1.122 367 T CA 1.047 62.995 62.100 -0.254 0.000 1.095 367 T CB -0.673 68.121 68.868 -0.122 0.000 0.930 367 T HN 1.976 nan 8.240 nan 0.000 0.508 368 G N 2.332 110.208 108.800 -1.540 0.000 2.829 368 G HA2 -0.023 3.938 3.960 0.001 0.000 0.628 368 G HA3 -0.023 3.938 3.960 0.001 0.000 0.628 368 G C -3.012 171.417 174.900 -0.785 0.000 1.412 368 G CA -0.674 43.398 45.100 -1.713 0.000 0.864 368 G HN 0.455 nan 8.290 nan 0.000 0.544 369 P HA 0.440 nan 4.420 nan 0.000 0.274 369 P C 0.854 178.072 177.300 -0.137 0.000 1.246 369 P CA 1.383 64.363 63.100 -0.200 0.000 0.795 369 P CB 0.565 32.175 31.700 -0.149 0.000 1.006 370 G N 0.925 109.663 108.800 -0.104 0.000 2.371 370 G HA2 -0.151 3.809 3.960 0.001 0.000 0.299 370 G HA3 -0.151 3.809 3.960 0.001 0.000 0.299 370 G C -1.856 173.009 174.900 -0.058 0.000 1.014 370 G CA -0.507 44.546 45.100 -0.078 0.000 1.097 370 G HN 0.542 nan 8.290 nan 0.000 0.512 371 P HA 0.307 nan 4.420 nan 0.000 0.269 371 P C 0.896 178.177 177.300 -0.032 0.000 1.215 371 P CA 0.393 63.475 63.100 -0.031 0.000 0.780 371 P CB 0.825 32.521 31.700 -0.007 0.000 0.898 372 S N 1.324 117.008 115.700 -0.027 0.000 2.633 372 S HA 0.221 4.691 4.470 0.001 0.000 0.257 372 S C 0.705 175.269 174.600 -0.060 0.000 1.265 372 S CA -0.735 57.446 58.200 -0.033 0.000 0.980 372 S CB -0.138 63.054 63.200 -0.013 0.000 1.017 372 S HN 0.347 nan 8.310 nan 0.000 0.577 373 I N 2.790 123.305 120.570 -0.092 0.000 2.357 373 I HA 0.104 4.274 4.170 0.001 0.000 0.300 373 I C 0.590 176.528 176.117 -0.300 0.000 1.159 373 I CA -0.294 60.907 61.300 -0.166 0.000 1.339 373 I CB -0.693 37.206 38.000 -0.169 0.000 1.458 373 I HN 0.684 nan 8.210 nan 0.000 0.577 374 N N 3.964 122.513 118.700 -0.252 0.000 2.170 374 N HA 0.092 4.833 4.740 0.001 0.000 0.222 374 N C 0.235 175.629 175.510 -0.194 0.000 1.218 374 N CA -0.252 52.673 53.050 -0.208 0.000 0.889 374 N CB 0.818 39.306 38.487 0.001 0.000 1.083 374 N HN 0.428 nan 8.380 nan 0.000 0.520 375 G N 0.435 109.068 108.800 -0.278 0.000 2.415 375 G HA2 0.543 4.504 3.960 0.001 0.000 0.317 375 G HA3 0.543 4.504 3.960 0.001 0.000 0.317 375 G C -1.311 173.388 174.900 -0.334 0.000 1.152 375 G CA -0.475 44.550 45.100 -0.125 0.000 0.956 375 G HN 0.102 nan 8.290 nan 0.000 0.458 376 F N 1.793 121.715 119.950 -0.047 0.000 2.421 376 F HA 0.592 5.119 4.527 0.001 0.000 0.337 376 F C 0.526 176.269 175.800 -0.095 0.000 1.105 376 F CA -0.646 57.309 58.000 -0.075 0.000 1.049 376 F CB 2.031 41.004 39.000 -0.044 0.000 1.139 376 F HN 0.139 nan 8.300 nan 0.000 0.479 377 I N 3.342 123.916 120.570 0.006 0.000 2.499 377 I HA 0.239 4.409 4.170 0.001 0.000 0.288 377 I C -0.627 175.502 176.117 0.019 0.000 1.048 377 I CA -0.909 60.375 61.300 -0.027 0.000 1.062 377 I CB 1.704 39.589 38.000 -0.192 0.000 1.238 377 I HN 0.603 nan 8.210 nan 0.000 0.426 378 N N 4.971 123.695 118.700 0.040 0.000 2.727 378 N HA -0.200 4.540 4.740 0.001 0.000 0.249 378 N C -0.440 175.102 175.510 0.054 0.000 1.048 378 N CA 1.244 54.317 53.050 0.038 0.000 0.714 378 N CB -0.919 37.586 38.487 0.031 0.000 0.959 378 N HN 0.825 nan 8.380 nan 0.000 0.544 379 D N -3.052 117.395 120.400 0.079 0.000 3.012 379 D HA -0.161 4.479 4.640 0.001 0.000 0.222 379 D C -0.428 175.993 176.300 0.201 0.000 1.167 379 D CA 1.539 55.594 54.000 0.091 0.000 0.854 379 D CB -1.635 39.175 40.800 0.016 0.000 1.107 379 D HN 0.428 nan 8.370 nan 0.000 0.421 380 T N 1.249 115.926 114.554 0.206 0.000 2.807 380 T HA 0.445 4.796 4.350 0.001 0.000 0.279 380 T C -2.519 172.199 174.700 0.030 0.000 0.993 380 T CA -1.271 60.913 62.100 0.139 0.000 0.970 380 T CB 2.873 71.767 68.868 0.043 0.000 0.950 380 T HN -0.154 nan 8.240 nan 0.000 0.441 381 P HA 0.191 nan 4.420 nan 0.000 0.276 381 P C 0.587 177.692 177.300 -0.326 0.000 1.264 381 P CA -0.243 62.525 63.100 -0.554 0.000 0.769 381 P CB 0.819 32.201 31.700 -0.530 0.000 0.840 382 V N 1.620 121.310 119.914 -0.374 0.000 3.497 382 V HA 0.334 4.454 4.120 0.001 0.000 0.272 382 V C 0.417 176.338 176.094 -0.287 0.000 1.474 382 V CA 0.311 62.414 62.300 -0.327 0.000 1.025 382 V CB 0.179 31.671 31.823 -0.552 0.000 0.820 382 V HN 0.169 nan 8.190 nan 0.000 0.437 383 I N 1.468 121.884 120.570 -0.257 0.000 2.545 383 I HA 0.552 4.723 4.170 0.001 0.000 0.292 383 I C -0.276 175.822 176.117 -0.032 0.000 1.040 383 I CA -0.780 60.478 61.300 -0.070 0.000 1.068 383 I CB 1.988 40.004 38.000 0.028 0.000 1.251 383 I HN 0.164 nan 8.210 nan 0.000 0.424 384 R N 3.827 124.341 120.500 0.024 0.000 2.210 384 R HA 0.445 4.786 4.340 0.001 0.000 0.338 384 R C -1.009 175.304 176.300 0.021 0.000 1.062 384 R CA -0.277 55.823 56.100 0.001 0.000 0.902 384 R CB 0.621 30.914 30.300 -0.011 0.000 1.050 384 R HN 0.566 nan 8.270 nan 0.000 0.461 385 C N 4.545 123.837 119.300 -0.013 0.000 2.251 385 C HA 0.292 4.752 4.460 0.001 0.000 0.323 385 C C -0.160 174.722 174.990 -0.181 0.000 1.241 385 C CA -1.117 57.802 59.018 -0.166 0.000 1.601 385 C CB -0.766 26.968 27.740 -0.010 0.000 2.251 385 C HN 0.687 nan 8.230 nan 0.000 0.488 386 F N 4.999 124.707 119.950 -0.404 0.000 2.404 386 F HA 0.733 5.260 4.527 0.001 0.000 0.358 386 F C -0.311 175.335 175.800 -0.257 0.000 1.120 386 F CA -0.758 57.085 58.000 -0.262 0.000 1.144 386 F CB 0.153 39.021 39.000 -0.220 0.000 1.133 386 F HN 0.489 nan 8.300 nan 0.000 0.495 387 I N 6.703 126.829 120.570 -0.740 0.000 2.533 387 I HA 0.324 4.495 4.170 0.001 0.000 0.290 387 I C -1.294 174.630 176.117 -0.322 0.000 1.056 387 I CA -0.776 60.309 61.300 -0.359 0.000 1.057 387 I CB 1.938 39.971 38.000 0.054 0.000 1.240 387 I HN 0.604 nan 8.210 nan 0.000 0.423 388 C N 7.628 126.846 119.300 -0.136 0.000 2.431 388 C HA 0.620 5.081 4.460 0.001 0.000 0.321 388 C C -0.845 174.202 174.990 0.095 0.000 1.202 388 C CA -0.463 58.553 59.018 -0.004 0.000 1.398 388 C CB 0.602 28.360 27.740 0.030 0.000 2.047 388 C HN 0.703 nan 8.230 nan 0.000 0.465 389 L N 5.953 127.222 121.223 0.077 0.000 2.294 389 L HA 0.435 4.776 4.340 0.001 0.000 0.283 389 L C 0.087 176.913 176.870 -0.074 0.000 1.015 389 L CA 0.134 55.005 54.840 0.051 0.000 0.831 389 L CB 1.664 43.802 42.059 0.131 0.000 1.217 389 L HN 0.635 nan 8.230 nan 0.000 0.420 390 T N 2.385 116.886 114.554 -0.088 0.000 2.772 390 T HA 0.337 4.688 4.350 0.001 0.000 0.288 390 T C -0.167 174.463 174.700 -0.117 0.000 0.994 390 T CA -0.510 61.521 62.100 -0.115 0.000 0.951 390 T CB 1.179 69.989 68.868 -0.097 0.000 0.933 390 T HN 0.326 nan 8.240 nan 0.000 0.447 391 R N 3.496 123.928 120.500 -0.112 0.000 2.221 391 R HA 0.346 4.687 4.340 0.001 0.000 0.327 391 R C -0.213 176.045 176.300 -0.069 0.000 1.033 391 R CA -0.092 55.952 56.100 -0.094 0.000 0.887 391 R CB 0.090 30.344 30.300 -0.078 0.000 1.057 391 R HN 0.528 nan 8.270 nan 0.000 0.455 392 D N 1.212 121.577 120.400 -0.058 0.000 2.384 392 D HA 0.042 4.682 4.640 0.001 0.000 0.257 392 D C 1.000 177.281 176.300 -0.031 0.000 1.226 392 D CA 0.550 54.526 54.000 -0.041 0.000 1.129 392 D CB 0.338 41.117 40.800 -0.034 0.000 1.197 392 D HN 0.566 nan 8.370 nan 0.000 0.571 393 S N -0.115 115.572 115.700 -0.023 0.000 2.368 393 S HA -0.184 4.286 4.470 0.001 0.000 0.225 393 S C 1.394 175.989 174.600 -0.008 0.000 1.030 393 S CA 1.835 60.026 58.200 -0.015 0.000 0.999 393 S CB -0.031 63.162 63.200 -0.011 0.000 0.844 393 S HN 0.401 nan 8.310 nan 0.000 0.459 394 N N -0.656 118.040 118.700 -0.007 0.000 2.354 394 N HA 0.306 5.047 4.740 0.001 0.000 0.253 394 N C -0.296 175.218 175.510 0.007 0.000 1.096 394 N CA -0.064 52.989 53.050 0.006 0.000 0.820 394 N CB 0.193 38.687 38.487 0.011 0.000 1.610 394 N HN 0.307 nan 8.380 nan 0.000 0.501 395 L N 1.431 122.647 121.223 -0.013 0.000 2.360 395 L HA 0.557 4.898 4.340 0.001 0.000 0.271 395 L C -0.462 176.339 176.870 -0.115 0.000 1.057 395 L CA -1.120 53.697 54.840 -0.038 0.000 0.803 395 L CB 1.958 44.001 42.059 -0.027 0.000 1.207 395 L HN -0.196 nan 8.230 nan 0.000 0.445 396 V N 0.608 120.368 119.914 -0.257 0.000 2.435 396 V HA 0.335 4.456 4.120 0.001 0.000 0.290 396 V C 0.042 175.882 176.094 -0.423 0.000 1.030 396 V CA -0.486 61.571 62.300 -0.406 0.000 0.881 396 V CB 1.625 33.025 31.823 -0.705 0.000 0.983 396 V HN 0.760 nan 8.190 nan 0.000 0.445 397 T N 4.326 118.743 114.554 -0.229 0.000 2.767 397 T HA 0.466 4.816 4.350 0.001 0.000 0.284 397 T C -0.166 174.504 174.700 -0.051 0.000 0.973 397 T CA -0.332 61.697 62.100 -0.118 0.000 0.996 397 T CB 1.420 70.259 68.868 -0.049 0.000 0.927 397 T HN 0.360 nan 8.240 nan 0.000 0.456 398 V N 5.049 124.998 119.914 0.059 0.000 2.406 398 V HA 0.358 4.478 4.120 0.001 0.000 0.272 398 V C 0.434 176.675 176.094 0.245 0.000 1.043 398 V CA -0.785 61.656 62.300 0.234 0.000 0.915 398 V CB 0.847 32.937 31.823 0.445 0.000 0.988 398 V HN 0.815 nan 8.190 nan 0.000 0.466 399 N N 3.746 122.572 118.700 0.211 0.000 2.442 399 N HA 0.707 5.447 4.740 0.001 0.000 0.274 399 N C -0.977 174.663 175.510 0.217 0.000 1.002 399 N CA -0.118 53.051 53.050 0.199 0.000 0.910 399 N CB 2.114 40.709 38.487 0.179 0.000 1.244 399 N HN 0.792 nan 8.380 nan 0.000 0.492 400 A N 1.976 124.926 122.820 0.216 0.000 2.515 400 A HA 0.737 5.058 4.320 0.001 0.000 0.298 400 A C -1.058 176.534 177.584 0.013 0.000 1.059 400 A CA -0.559 51.510 52.037 0.053 0.000 0.698 400 A CB 1.365 20.363 19.000 -0.003 0.000 1.289 400 A HN 0.674 nan 8.150 nan 0.000 0.404 401 S N -0.108 115.435 115.700 -0.262 0.000 2.556 401 S HA 0.900 5.370 4.470 0.001 0.000 0.271 401 S C -1.212 173.040 174.600 -0.580 0.000 1.135 401 S CA -0.639 57.443 58.200 -0.198 0.000 0.858 401 S CB 1.072 64.246 63.200 -0.044 0.000 1.114 401 S HN 0.757 nan 8.310 nan 0.000 0.468 402 F N 0.053 119.967 119.950 -0.059 0.000 2.578 402 F HA 0.703 5.231 4.527 0.001 0.000 0.311 402 F C -0.745 174.926 175.800 -0.216 0.000 1.094 402 F CA -0.941 56.992 58.000 -0.110 0.000 0.923 402 F CB 2.482 41.401 39.000 -0.136 0.000 1.230 402 F HN 0.498 nan 8.300 nan 0.000 0.450 403 V N 1.918 121.873 119.914 0.069 0.000 2.483 403 V HA 0.652 4.773 4.120 0.001 0.000 0.297 403 V C 0.199 176.411 176.094 0.196 0.000 1.027 403 V CA -0.915 61.418 62.300 0.055 0.000 0.855 403 V CB 1.621 33.454 31.823 0.018 0.000 0.995 403 V HN 0.939 nan 8.190 nan 0.000 0.424 404 G N 3.403 112.431 108.800 0.379 0.000 2.467 404 G HA2 0.545 4.506 3.960 0.001 0.000 0.257 404 G HA3 0.545 4.506 3.960 0.001 0.000 0.257 404 G C -0.485 174.518 174.900 0.171 0.000 1.227 404 G CA -0.135 45.187 45.100 0.369 0.000 0.835 404 G HN 0.592 nan 8.290 nan 0.000 0.556 405 E N -0.033 120.227 120.200 0.100 0.000 2.320 405 E HA 0.574 4.925 4.350 0.001 0.000 0.264 405 E C 0.882 177.520 176.600 0.063 0.000 0.923 405 E CA 0.173 56.604 56.400 0.052 0.000 0.796 405 E CB 1.904 31.603 29.700 -0.001 0.000 1.262 405 E HN 0.910 nan 8.360 nan 0.000 0.428 406 G N 1.377 110.198 108.800 0.034 0.000 2.622 406 G HA2 -0.396 3.565 3.960 0.001 0.000 0.307 406 G HA3 -0.396 3.565 3.960 0.001 0.000 0.307 406 G C 0.891 175.799 174.900 0.013 0.000 1.226 406 G CA 0.440 45.555 45.100 0.024 0.000 0.997 406 G HN 0.691 nan 8.290 nan 0.000 0.551 407 G N -1.273 107.521 108.800 -0.010 0.000 2.776 407 G HA2 0.218 4.178 3.960 0.001 0.000 0.209 407 G HA3 0.218 4.178 3.960 0.001 0.000 0.209 407 G C 1.198 175.936 174.900 -0.270 0.000 1.145 407 G CA 1.457 46.476 45.100 -0.134 0.000 0.791 407 G HN 0.610 nan 8.290 nan 0.000 0.530 408 Y N -0.899 119.306 120.300 -0.157 0.000 2.458 408 Y HA 0.261 4.811 4.550 0.001 0.000 0.256 408 Y C 2.514 178.378 175.900 -0.059 0.000 1.159 408 Y CA -0.305 57.669 58.100 -0.210 0.000 1.261 408 Y CB 0.296 38.555 38.460 -0.335 0.000 1.119 408 Y HN 0.106 nan 8.280 nan 0.000 0.524 409 R N 0.422 120.985 120.500 0.105 0.000 2.081 409 R HA -0.099 4.242 4.340 0.001 0.000 0.235 409 R C 0.086 176.466 176.300 0.133 0.000 1.131 409 R CA 1.154 57.330 56.100 0.125 0.000 0.960 409 R CB 0.043 30.385 30.300 0.070 0.000 0.856 409 R HN 0.050 nan 8.270 nan 0.000 0.436 410 I N 2.426 123.032 120.570 0.060 0.000 2.404 410 I HA 0.206 4.377 4.170 0.001 0.000 0.293 410 I C 0.017 176.141 176.117 0.012 0.000 0.992 410 I CA -0.758 60.577 61.300 0.058 0.000 1.149 410 I CB 1.687 39.698 38.000 0.019 0.000 1.315 410 I HN -0.013 nan 8.210 nan 0.000 0.446 411 V N 3.287 123.251 119.914 0.084 0.000 3.019 411 V HA 0.966 5.087 4.120 0.001 0.000 0.317 411 V C -0.117 176.025 176.094 0.080 0.000 1.094 411 V CA -0.538 61.782 62.300 0.033 0.000 1.000 411 V CB 1.770 33.685 31.823 0.154 0.000 1.060 411 V HN 0.882 nan 8.190 nan 0.000 0.443 412 S N 0.195 115.919 115.700 0.039 0.000 2.625 412 S HA 0.665 5.136 4.470 0.001 0.000 0.271 412 S C -2.571 172.085 174.600 0.093 0.000 1.161 412 S CA -1.089 57.149 58.200 0.064 0.000 0.820 412 S CB 1.450 64.654 63.200 0.006 0.000 1.137 412 S HN 0.490 nan 8.310 nan 0.000 0.470 413 P HA -0.054 nan 4.420 nan 0.000 0.220 413 P C 1.280 178.631 177.300 0.084 0.000 1.144 413 P CA 1.784 64.953 63.100 0.114 0.000 0.800 413 P CB -0.491 31.255 31.700 0.076 0.000 0.772 414 T N -5.452 109.115 114.554 0.021 0.000 3.107 414 T HA 0.075 4.426 4.350 0.001 0.000 0.249 414 T C 0.831 175.485 174.700 -0.077 0.000 1.096 414 T CA -0.257 61.836 62.100 -0.012 0.000 1.012 414 T CB -0.547 68.305 68.868 -0.027 0.000 0.977 414 T HN -0.027 nan 8.240 nan 0.000 0.527 415 Q N 3.518 123.219 119.800 -0.165 0.000 2.330 415 Q HA 0.236 4.577 4.340 0.001 0.000 0.279 415 Q C 0.038 175.843 176.000 -0.326 0.000 1.024 415 Q CA -0.207 55.350 55.803 -0.410 0.000 0.900 415 Q CB 0.497 28.711 28.738 -0.873 0.000 1.221 415 Q HN 0.533 nan 8.270 nan 0.000 0.396 416 S N 3.113 118.688 115.700 -0.208 0.000 2.601 416 S HA 0.262 4.733 4.470 0.001 0.000 0.271 416 S C -0.298 174.358 174.600 0.095 0.000 1.305 416 S CA -0.759 57.431 58.200 -0.016 0.000 1.022 416 S CB 0.678 63.889 63.200 0.019 0.000 0.940 416 S HN 0.757 nan 8.310 nan 0.000 0.525 417 Q N 0.597 120.523 119.800 0.211 0.000 2.432 417 Q HA 0.460 4.801 4.340 0.001 0.000 0.264 417 Q C -0.753 175.424 176.000 0.295 0.000 1.035 417 Q CA -0.459 55.501 55.803 0.261 0.000 0.908 417 Q CB -0.022 28.812 28.738 0.160 0.000 1.280 417 Q HN 0.757 nan 8.270 nan 0.000 0.455 418 F N -2.038 118.073 119.950 0.267 0.000 2.631 418 F HA 0.714 5.242 4.527 0.001 0.000 0.308 418 F C -1.315 174.625 175.800 0.233 0.000 1.097 418 F CA -1.138 56.981 58.000 0.198 0.000 0.952 418 F CB 1.658 40.758 39.000 0.166 0.000 1.307 418 F HN 0.476 nan 8.300 nan 0.000 0.450 419 S N 2.083 117.992 115.700 0.347 0.000 2.482 419 S HA 0.745 5.216 4.470 0.001 0.000 0.303 419 S C -0.963 173.813 174.600 0.293 0.000 1.091 419 S CA -0.743 57.594 58.200 0.229 0.000 1.057 419 S CB 1.517 64.778 63.200 0.103 0.000 1.031 419 S HN 0.615 nan 8.310 nan 0.000 0.485 420 L N 3.499 124.906 121.223 0.308 0.000 2.318 420 L HA 0.570 4.911 4.340 0.001 0.000 0.277 420 L C -0.578 176.435 176.870 0.239 0.000 1.008 420 L CA -0.373 54.651 54.840 0.305 0.000 0.846 420 L CB 1.004 43.314 42.059 0.418 0.000 1.220 420 L HN 0.558 nan 8.230 nan 0.000 0.423 421 I N 3.849 124.498 120.570 0.130 0.000 2.385 421 I HA 0.388 4.558 4.170 0.001 0.000 0.294 421 I C -0.360 175.760 176.117 0.005 0.000 0.988 421 I CA -0.357 60.971 61.300 0.047 0.000 1.265 421 I CB 1.241 39.242 38.000 0.002 0.000 1.388 421 I HN 0.617 nan 8.210 nan 0.000 0.480 422 M N 7.105 126.680 119.600 -0.043 0.000 2.180 422 M HA 0.394 4.875 4.480 0.001 0.000 0.350 422 M C -0.808 175.292 176.300 -0.334 0.000 1.125 422 M CA -0.346 54.804 55.300 -0.250 0.000 1.031 422 M CB 1.301 33.760 32.600 -0.235 0.000 1.623 422 M HN 0.468 nan 8.290 nan 0.000 0.451 423 E N 2.837 122.769 120.200 -0.447 0.000 2.166 423 E HA 0.592 4.942 4.350 0.001 0.000 0.275 423 E C -1.521 174.795 176.600 -0.473 0.000 0.941 423 E CA -0.389 55.836 56.400 -0.292 0.000 0.784 423 E CB 1.860 31.469 29.700 -0.151 0.000 1.115 423 E HN 0.399 nan 8.360 nan 0.000 0.399 424 F N 1.527 121.519 119.950 0.070 0.000 2.563 424 F HA 0.201 4.728 4.527 0.001 0.000 0.316 424 F C 0.516 176.420 175.800 0.174 0.000 1.076 424 F CA -1.146 56.942 58.000 0.146 0.000 0.921 424 F CB 1.291 40.416 39.000 0.208 0.000 1.209 424 F HN 0.409 nan 8.300 nan 0.000 0.462 425 D N 0.219 120.838 120.400 0.365 0.000 2.447 425 D HA 0.064 4.704 4.640 0.001 0.000 0.265 425 D C 0.970 177.392 176.300 0.203 0.000 1.250 425 D CA -0.431 53.696 54.000 0.212 0.000 1.046 425 D CB 0.200 41.115 40.800 0.191 0.000 1.095 425 D HN 0.735 nan 8.370 nan 0.000 0.555 426 Q N -1.248 118.492 119.800 -0.099 0.000 2.364 426 Q HA -0.094 4.246 4.340 0.001 0.000 0.209 426 Q C 0.665 176.575 176.000 -0.150 0.000 0.977 426 Q CA 1.141 56.811 55.803 -0.221 0.000 0.885 426 Q CB -0.455 27.951 28.738 -0.553 0.000 0.941 426 Q HN 0.432 nan 8.270 nan 0.000 0.464 427 F N 0.198 120.307 119.950 0.264 0.000 2.664 427 F HA 0.433 4.960 4.527 0.001 0.000 0.303 427 F C 1.379 177.344 175.800 0.274 0.000 1.092 427 F CA -0.030 58.106 58.000 0.227 0.000 1.305 427 F CB 0.684 39.782 39.000 0.163 0.000 1.054 427 F HN 0.203 nan 8.300 nan 0.000 0.565 428 G N 0.718 109.775 108.800 0.429 0.000 2.147 428 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 428 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 428 G C 0.079 175.359 174.900 0.632 0.000 1.005 428 G CA -0.337 44.980 45.100 0.362 0.000 0.713 428 G HN 0.407 nan 8.290 nan 0.000 0.515 429 Q N -0.623 119.574 119.800 0.660 0.000 2.256 429 Q HA 0.594 4.934 4.340 0.001 0.000 0.254 429 Q C 0.297 176.635 176.000 0.564 0.000 0.916 429 Q CA -0.916 55.299 55.803 0.686 0.000 0.932 429 Q CB 1.971 31.008 28.738 0.498 0.000 1.207 429 Q HN 0.319 nan 8.270 nan 0.000 0.426 430 L N 3.027 124.537 121.223 0.478 0.000 2.455 430 L HA 0.135 4.475 4.340 0.001 0.000 0.272 430 L C -0.581 176.262 176.870 -0.045 0.000 1.174 430 L CA 0.972 55.749 54.840 -0.104 0.000 0.869 430 L CB 0.355 42.144 42.059 -0.449 0.000 1.130 430 L HN 0.646 nan 8.230 nan 0.000 0.474 431 M N 2.655 122.157 119.600 -0.162 0.000 2.494 431 M HA 0.248 4.728 4.480 0.001 0.000 0.300 431 M C 1.349 177.582 176.300 -0.111 0.000 1.189 431 M CA -0.110 55.145 55.300 -0.074 0.000 0.982 431 M CB 1.644 34.207 32.600 -0.062 0.000 1.534 431 M HN 0.736 nan 8.290 nan 0.000 0.488 432 S N -1.878 113.781 115.700 -0.068 0.000 2.562 432 S HA -0.046 4.424 4.470 0.001 0.000 0.221 432 S C 1.223 175.754 174.600 -0.116 0.000 0.975 432 S CA 0.834 58.983 58.200 -0.085 0.000 0.918 432 S CB -0.788 62.378 63.200 -0.057 0.000 0.772 432 S HN 0.876 nan 8.310 nan 0.000 0.531 433 T N -1.921 112.570 114.554 -0.106 0.000 3.040 433 T HA 0.420 4.770 4.350 0.001 0.000 0.250 433 T C 1.025 175.668 174.700 -0.094 0.000 1.058 433 T CA 0.116 62.159 62.100 -0.096 0.000 0.988 433 T CB -0.007 68.820 68.868 -0.068 0.000 0.993 433 T HN 0.394 nan 8.240 nan 0.000 0.519 434 G N 1.224 109.958 108.800 -0.110 0.000 2.588 434 G HA2 0.331 4.292 3.960 0.001 0.000 0.281 434 G HA3 0.331 4.292 3.960 0.001 0.000 0.281 434 G C 0.381 175.262 174.900 -0.031 0.000 1.236 434 G CA -0.699 44.353 45.100 -0.079 0.000 0.969 434 G HN 0.262 nan 8.290 nan 0.000 0.504 435 N N -1.275 117.448 118.700 0.038 0.000 2.331 435 N HA 0.015 4.756 4.740 0.001 0.000 0.180 435 N C 0.338 175.978 175.510 0.217 0.000 1.019 435 N CA 0.691 53.825 53.050 0.138 0.000 0.881 435 N CB 0.100 38.679 38.487 0.155 0.000 0.972 435 N HN 0.325 nan 8.380 nan 0.000 0.435 436 I N 1.012 121.649 120.570 0.112 0.000 2.389 436 I HA 0.281 4.451 4.170 0.001 0.000 0.288 436 I C -0.831 175.238 176.117 -0.081 0.000 0.999 436 I CA -0.838 60.510 61.300 0.081 0.000 1.129 436 I CB 1.377 39.417 38.000 0.067 0.000 1.288 436 I HN 0.164 nan 8.210 nan 0.000 0.444 437 N N 2.052 120.719 118.700 -0.055 0.000 2.972 437 N HA 0.251 4.991 4.740 0.001 0.000 0.262 437 N C 0.193 175.649 175.510 -0.090 0.000 1.478 437 N CA -0.685 52.278 53.050 -0.144 0.000 0.841 437 N CB 0.909 39.315 38.487 -0.135 0.000 1.512 437 N HN 0.291 nan 8.380 nan 0.000 0.548 438 S N -2.370 113.282 115.700 -0.081 0.000 2.603 438 S HA -0.087 4.384 4.470 0.001 0.000 0.229 438 S C 1.223 175.859 174.600 0.059 0.000 0.972 438 S CA 0.868 59.083 58.200 0.024 0.000 0.935 438 S CB -1.330 61.900 63.200 0.050 0.000 0.769 438 S HN 0.822 nan 8.310 nan 0.000 0.536 439 T N -0.290 114.275 114.554 0.018 0.000 3.113 439 T HA 0.113 4.464 4.350 0.001 0.000 0.256 439 T C 0.835 175.594 174.700 0.098 0.000 1.131 439 T CA 0.589 62.708 62.100 0.031 0.000 1.074 439 T CB -0.645 68.193 68.868 -0.050 0.000 0.944 439 T HN 0.604 nan 8.240 nan 0.000 0.516 440 T N -1.178 113.458 114.554 0.137 0.000 2.926 440 T HA 0.500 4.851 4.350 0.001 0.000 0.289 440 T C -0.289 174.512 174.700 0.168 0.000 1.054 440 T CA -0.738 61.454 62.100 0.154 0.000 1.015 440 T CB 1.158 70.134 68.868 0.180 0.000 1.167 440 T HN 0.028 nan 8.240 nan 0.000 0.526 441 T N 2.828 117.463 114.554 0.135 0.000 2.866 441 T HA 0.197 4.547 4.350 0.001 0.000 0.293 441 T C -0.805 174.043 174.700 0.246 0.000 1.005 441 T CA 0.139 62.317 62.100 0.130 0.000 1.162 441 T CB -0.575 68.310 68.868 0.029 0.000 0.968 441 T HN 0.560 nan 8.240 nan 0.000 0.530 442 W N 2.032 123.346 121.300 0.023 0.000 3.953 442 W HA 0.465 5.126 4.660 0.001 0.000 0.286 442 W C -0.419 176.147 176.519 0.078 0.000 1.256 442 W CA -0.548 56.816 57.345 0.033 0.000 1.244 442 W CB 1.440 30.936 29.460 0.060 0.000 1.262 442 W HN 1.028 nan 8.180 nan 0.000 0.522 443 G N 2.568 110.961 108.800 -0.678 0.000 2.325 443 G HA2 0.167 4.128 3.960 0.001 0.000 0.295 443 G HA3 0.167 4.128 3.960 0.001 0.000 0.295 443 G C -1.741 172.830 174.900 -0.549 0.000 1.274 443 G CA -0.962 43.855 45.100 -0.473 0.000 0.857 443 G HN 0.445 nan 8.290 nan 0.000 0.499 444 E N 0.199 120.231 120.200 -0.281 0.000 2.313 444 E HA 0.417 4.767 4.350 0.001 0.000 0.276 444 E C -0.125 176.417 176.600 -0.097 0.000 1.031 444 E CA -0.491 55.759 56.400 -0.250 0.000 0.857 444 E CB 0.791 30.514 29.700 0.039 0.000 1.040 444 E HN 0.448 nan 8.360 nan 0.000 0.408 445 K N 5.725 125.936 120.400 -0.316 0.000 2.262 445 K HA 0.300 4.620 4.320 0.001 0.000 0.282 445 K C -2.413 174.059 176.600 -0.213 0.000 1.066 445 K CA -2.085 53.966 56.287 -0.393 0.000 0.901 445 K CB 0.868 32.644 32.500 -1.207 0.000 1.089 445 K HN 0.303 nan 8.250 nan 0.000 0.476 446 P HA -0.002 nan 4.420 nan 0.000 0.275 446 P C -1.140 176.160 177.300 -0.001 0.000 1.228 446 P CA -0.410 62.695 63.100 0.008 0.000 0.786 446 P CB 0.382 32.114 31.700 0.055 0.000 0.927 447 W N 2.868 124.108 121.300 -0.100 0.000 2.322 447 W HA 0.345 5.005 4.660 0.001 0.000 0.328 447 W C 1.202 177.685 176.519 -0.061 0.000 1.395 447 W CA 2.181 59.469 57.345 -0.095 0.000 1.267 447 W CB -0.057 29.357 29.460 -0.076 0.000 1.259 447 W HN 0.801 nan 8.180 nan 0.000 0.560 448 G N 3.316 111.765 108.800 -0.584 0.000 2.195 448 G HA2 -0.292 3.668 3.960 0.001 0.000 0.224 448 G HA3 -0.292 3.668 3.960 0.001 0.000 0.224 448 G C -0.454 174.307 174.900 -0.231 0.000 0.990 448 G CA 0.158 44.978 45.100 -0.467 0.000 0.639 448 G HN 1.078 nan 8.290 nan 0.000 0.514 449 N N -1.506 117.098 118.700 -0.161 0.000 2.934 449 N HA 0.531 5.272 4.740 0.001 0.000 0.253 449 N C -0.247 175.267 175.510 0.005 0.000 1.466 449 N CA -0.836 52.177 53.050 -0.062 0.000 0.858 449 N CB 0.247 38.733 38.487 -0.002 0.000 1.459 449 N HN -0.152 nan 8.380 nan 0.000 0.532 450 N N -0.772 117.994 118.700 0.111 0.000 2.279 450 N HA 0.091 4.831 4.740 0.001 0.000 0.226 450 N C -0.358 175.376 175.510 0.372 0.000 1.126 450 N CA 0.091 53.343 53.050 0.336 0.000 0.846 450 N CB -0.143 38.502 38.487 0.263 0.000 1.050 450 N HN 0.817 nan 8.380 nan 0.000 0.502 451 T N -2.212 112.490 114.554 0.247 0.000 2.754 451 T HA 0.415 4.765 4.350 0.001 0.000 0.286 451 T C 0.359 175.248 174.700 0.315 0.000 0.997 451 T CA -0.448 61.771 62.100 0.198 0.000 0.982 451 T CB 1.301 70.242 68.868 0.122 0.000 1.027 451 T HN -0.191 nan 8.240 nan 0.000 0.529 452 V N 2.322 122.347 119.914 0.184 0.000 2.380 452 V HA 0.319 4.439 4.120 0.001 0.000 0.286 452 V C -0.533 175.640 176.094 0.130 0.000 1.015 452 V CA -0.896 61.507 62.300 0.172 0.000 0.834 452 V CB 1.326 33.153 31.823 0.006 0.000 1.009 452 V HN 0.818 nan 8.190 nan 0.000 0.428 453 Q N 6.781 126.671 119.800 0.151 0.000 2.349 453 Q HA 0.298 4.638 4.340 0.001 0.000 0.254 453 Q C -1.700 174.460 176.000 0.268 0.000 0.980 453 Q CA -2.051 53.859 55.803 0.178 0.000 0.924 453 Q CB 1.837 30.683 28.738 0.180 0.000 1.209 453 Q HN 0.456 nan 8.270 nan 0.000 0.445 454 P HA -0.027 nan 4.420 nan 0.000 0.236 454 P C -0.042 177.457 177.300 0.332 0.000 1.177 454 P CA 0.375 63.665 63.100 0.317 0.000 0.773 454 P CB 0.638 32.460 31.700 0.205 0.000 0.878 455 R N 2.152 122.768 120.500 0.194 0.000 2.248 455 R HA 0.266 4.607 4.340 0.001 0.000 0.328 455 R C -1.952 174.157 176.300 -0.319 0.000 1.067 455 R CA -1.648 54.448 56.100 -0.007 0.000 0.924 455 R CB 0.036 30.334 30.300 -0.004 0.000 1.013 455 R HN 0.194 nan 8.270 nan 0.000 0.454 456 P HA 0.001 nan 4.420 nan 0.000 0.271 456 P C -0.578 176.120 177.300 -1.005 0.000 1.218 456 P CA -0.102 62.090 63.100 -1.514 0.000 0.780 456 P CB 1.327 32.519 31.700 -0.847 0.000 0.901 457 S N -0.211 114.701 115.700 -1.313 0.000 2.638 457 S HA 0.319 4.790 4.470 0.001 0.000 0.302 457 S C 1.290 175.717 174.600 -0.289 0.000 1.096 457 S CA -0.450 57.437 58.200 -0.521 0.000 0.953 457 S CB 0.514 63.539 63.200 -0.291 0.000 1.107 457 S HN 0.652 nan 8.310 nan 0.000 0.503 458 H N 0.577 119.572 119.070 -0.124 0.000 2.422 458 H HA -0.063 4.493 4.556 0.001 0.000 0.298 458 H C 1.769 177.158 175.328 0.100 0.000 1.098 458 H CA 2.106 58.155 56.048 0.002 0.000 1.315 458 H CB -0.928 28.840 29.762 0.009 0.000 1.382 458 H HN 0.611 nan 8.280 nan 0.000 0.523 459 T N -3.101 111.191 114.554 -0.436 0.000 3.007 459 T HA -0.171 4.180 4.350 0.001 0.000 0.270 459 T C 1.274 176.074 174.700 0.168 0.000 1.107 459 T CA 0.747 62.730 62.100 -0.195 0.000 1.118 459 T CB -0.417 68.335 68.868 -0.194 0.000 0.889 459 T HN 0.451 nan 8.240 nan 0.000 0.506 460 W N 2.145 123.415 121.300 -0.050 0.000 2.392 460 W HA 0.247 4.908 4.660 0.001 0.000 0.279 460 W C 2.371 178.887 176.519 -0.005 0.000 1.225 460 W CA -0.347 57.003 57.345 0.008 0.000 1.233 460 W CB -0.585 28.929 29.460 0.090 0.000 1.122 460 W HN 0.310 nan 8.180 nan 0.000 0.561 461 K N 0.534 121.077 120.400 0.240 0.000 2.152 461 K HA -0.167 4.154 4.320 0.001 0.000 0.206 461 K C 1.810 178.405 176.600 -0.009 0.000 1.048 461 K CA 1.129 57.478 56.287 0.103 0.000 0.933 461 K CB -0.421 32.176 32.500 0.162 0.000 0.721 461 K HN 0.145 nan 8.250 nan 0.000 0.447 462 L N 0.148 121.387 121.223 0.027 0.000 2.353 462 L HA -0.192 4.149 4.340 0.001 0.000 0.220 462 L C 2.069 178.918 176.870 -0.034 0.000 1.133 462 L CA 0.474 55.313 54.840 -0.001 0.000 0.798 462 L CB -0.223 41.838 42.059 0.004 0.000 0.922 462 L HN 0.318 nan 8.230 nan 0.000 0.445 463 C N -0.662 118.599 119.300 -0.065 0.000 2.562 463 C HA 0.136 4.596 4.460 0.001 0.000 0.266 463 C C 1.371 176.307 174.990 -0.090 0.000 1.382 463 C CA -0.503 58.463 59.018 -0.086 0.000 1.742 463 C CB -0.709 26.960 27.740 -0.118 0.000 1.812 463 C HN 0.285 nan 8.230 nan 0.000 0.559 464 M N 2.408 121.868 119.600 -0.232 0.000 2.255 464 M HA 0.263 4.744 4.480 0.001 0.000 0.336 464 M C -2.393 173.788 176.300 -0.197 0.000 1.135 464 M CA -2.698 52.306 55.300 -0.492 0.000 1.145 464 M CB -0.229 31.644 32.600 -1.212 0.000 1.473 464 M HN -0.144 nan 8.290 nan 0.000 0.462 465 P HA 0.009 nan 4.420 nan 0.000 0.275 465 P C -0.306 177.136 177.300 0.236 0.000 1.276 465 P CA -0.184 62.800 63.100 -0.193 0.000 0.782 465 P CB -0.140 31.143 31.700 -0.694 0.000 0.851 466 N N 4.114 123.020 118.700 0.343 0.000 2.236 466 N HA -0.117 4.624 4.740 0.001 0.000 0.274 466 N C 1.107 176.764 175.510 0.246 0.000 1.339 466 N CA 0.456 53.653 53.050 0.246 0.000 0.845 466 N CB 0.343 38.913 38.487 0.138 0.000 1.091 466 N HN 0.315 nan 8.380 nan 0.000 0.489 467 R N 2.819 123.465 120.500 0.244 0.000 2.189 467 R HA -0.047 4.293 4.340 0.001 0.000 0.218 467 R C 1.332 177.658 176.300 0.044 0.000 1.074 467 R CA 0.925 57.114 56.100 0.147 0.000 0.991 467 R CB 0.247 30.596 30.300 0.080 0.000 0.883 467 R HN 0.689 nan 8.270 nan 0.000 0.457 468 E N -0.275 119.933 120.200 0.013 0.000 2.072 468 E HA -0.119 4.232 4.350 0.001 0.000 0.190 468 E C 1.907 178.444 176.600 -0.106 0.000 0.982 468 E CA 1.086 57.464 56.400 -0.035 0.000 0.803 468 E CB 0.230 29.913 29.700 -0.029 0.000 0.755 468 E HN 0.089 nan 8.360 nan 0.000 0.453 469 V N 0.359 120.149 119.914 -0.207 0.000 2.323 469 V HA -0.205 3.916 4.120 0.001 0.000 0.244 469 V C 0.762 176.532 176.094 -0.541 0.000 1.041 469 V CA 1.415 63.441 62.300 -0.456 0.000 1.025 469 V CB -0.335 31.059 31.823 -0.716 0.000 0.656 469 V HN 0.238 nan 8.190 nan 0.000 0.451 470 Y N 0.564 120.869 120.300 0.008 0.000 2.827 470 Y HA 0.300 4.850 4.550 0.001 0.000 0.373 470 Y C 1.719 177.608 175.900 -0.020 0.000 1.198 470 Y CA -0.230 57.861 58.100 -0.016 0.000 1.589 470 Y CB -0.130 38.303 38.460 -0.044 0.000 1.682 470 Y HN 0.197 nan 8.280 nan 0.000 0.506 471 S N -1.589 114.135 115.700 0.039 0.000 2.496 471 S HA 0.024 4.495 4.470 0.001 0.000 0.224 471 S C 0.860 175.470 174.600 0.017 0.000 0.996 471 S CA 0.523 58.732 58.200 0.015 0.000 0.927 471 S CB -0.269 62.923 63.200 -0.013 0.000 0.774 471 S HN 0.460 nan 8.310 nan 0.000 0.524 472 T N -1.185 113.390 114.554 0.035 0.000 2.916 472 T HA 0.667 5.017 4.350 0.001 0.000 0.292 472 T C -3.497 171.228 174.700 0.042 0.000 1.055 472 T CA -2.337 59.778 62.100 0.024 0.000 1.009 472 T CB 1.153 70.029 68.868 0.013 0.000 1.118 472 T HN -0.156 nan 8.240 nan 0.000 0.497 473 P HA 0.432 nan 4.420 nan 0.000 0.264 473 P C -0.915 176.384 177.300 -0.001 0.000 1.193 473 P CA -0.081 63.011 63.100 -0.014 0.000 0.763 473 P CB 0.234 31.912 31.700 -0.037 0.000 0.810 474 A N 2.609 125.414 122.820 -0.025 0.000 2.330 474 A HA 0.884 5.204 4.320 0.001 0.000 0.329 474 A C -0.776 176.748 177.584 -0.099 0.000 1.135 474 A CA -0.417 51.611 52.037 -0.014 0.000 0.817 474 A CB 1.511 20.559 19.000 0.079 0.000 1.269 474 A HN 0.542 nan 8.150 nan 0.000 0.469 475 A N 0.021 122.800 122.820 -0.069 0.000 2.572 475 A HA 0.814 5.134 4.320 0.001 0.000 0.295 475 A C -0.651 176.902 177.584 -0.051 0.000 1.072 475 A CA -0.445 51.530 52.037 -0.103 0.000 0.691 475 A CB 1.458 20.406 19.000 -0.086 0.000 1.291 475 A HN 0.929 nan 8.150 nan 0.000 0.404 476 T N 1.949 116.463 114.554 -0.066 0.000 2.965 476 T HA 0.456 4.806 4.350 0.001 0.000 0.306 476 T C -0.779 173.974 174.700 0.089 0.000 0.991 476 T CA 0.023 62.158 62.100 0.058 0.000 1.001 476 T CB 0.710 69.700 68.868 0.203 0.000 0.984 476 T HN 0.623 nan 8.240 nan 0.000 0.446 477 I N 4.113 124.728 120.570 0.075 0.000 2.331 477 I HA 0.629 4.799 4.170 0.001 0.000 0.292 477 I C -0.024 176.154 176.117 0.102 0.000 0.998 477 I CA 0.045 61.388 61.300 0.071 0.000 1.267 477 I CB 0.544 38.550 38.000 0.010 0.000 1.386 477 I HN 0.723 nan 8.210 nan 0.000 0.476 478 S N 6.596 122.373 115.700 0.129 0.000 2.595 478 S HA 0.529 4.999 4.470 0.001 0.000 0.281 478 S C -0.423 174.201 174.600 0.040 0.000 1.117 478 S CA -1.028 57.217 58.200 0.074 0.000 0.873 478 S CB 1.601 64.826 63.200 0.041 0.000 1.108 478 S HN 0.811 nan 8.310 nan 0.000 0.477 479 R N -0.121 120.387 120.500 0.012 0.000 2.640 479 R HA 0.269 4.610 4.340 0.001 0.000 0.270 479 R C -0.813 175.496 176.300 0.016 0.000 1.024 479 R CA 0.130 56.234 56.100 0.006 0.000 1.085 479 R CB 0.016 30.315 30.300 -0.001 0.000 0.963 479 R HN 0.751 nan 8.270 nan 0.000 0.426 480 C N 5.274 124.590 119.300 0.027 0.000 2.653 480 C HA 0.485 4.945 4.460 0.001 0.000 0.291 480 C C 0.503 175.517 174.990 0.041 0.000 1.064 480 C CA -0.349 58.704 59.018 0.059 0.000 1.469 480 C CB -0.401 27.412 27.740 0.121 0.000 1.861 480 C HN 0.984 nan 8.230 nan 0.000 0.434 481 G N 4.976 113.792 108.800 0.026 0.000 2.353 481 G HA2 0.415 4.375 3.960 0.001 0.000 0.239 481 G HA3 0.415 4.375 3.960 0.001 0.000 0.239 481 G C -0.542 174.368 174.900 0.017 0.000 1.295 481 G CA -0.044 45.068 45.100 0.019 0.000 0.884 481 G HN 0.828 nan 8.290 nan 0.000 0.537 482 L N 1.965 123.205 121.223 0.027 0.000 2.329 482 L HA 0.298 4.639 4.340 0.001 0.000 0.279 482 L C 0.437 177.321 176.870 0.024 0.000 1.014 482 L CA -0.739 54.116 54.840 0.025 0.000 0.814 482 L CB 1.789 43.900 42.059 0.086 0.000 1.257 482 L HN 0.626 nan 8.230 nan 0.000 0.424 483 D N 1.123 121.527 120.400 0.007 0.000 2.737 483 D HA -0.189 4.452 4.640 0.001 0.000 0.233 483 D C 1.145 177.450 176.300 0.008 0.000 1.155 483 D CA 1.038 55.045 54.000 0.011 0.000 0.667 483 D CB -0.254 40.564 40.800 0.029 0.000 1.060 483 D HN 0.614 nan 8.370 nan 0.000 0.427 484 S N -0.982 114.719 115.700 0.002 0.000 2.382 484 S HA -0.103 4.368 4.470 0.001 0.000 0.228 484 S C 2.132 176.732 174.600 -0.000 0.000 1.027 484 S CA 1.082 59.284 58.200 0.003 0.000 0.991 484 S CB 0.002 63.202 63.200 -0.001 0.000 0.823 484 S HN 0.545 nan 8.310 nan 0.000 0.469 485 I N 1.779 122.346 120.570 -0.005 0.000 2.142 485 I HA -0.212 3.958 4.170 0.001 0.000 0.240 485 I C 2.739 178.855 176.117 -0.002 0.000 1.078 485 I CA 1.258 62.554 61.300 -0.007 0.000 1.343 485 I CB -0.541 37.452 38.000 -0.012 0.000 1.046 485 I HN 0.265 nan 8.210 nan 0.000 0.405 486 A N 0.577 123.397 122.820 -0.000 0.000 1.930 486 A HA -0.132 4.188 4.320 0.001 0.000 0.217 486 A C 2.215 179.804 177.584 0.007 0.000 1.175 486 A CA 1.892 53.931 52.037 0.003 0.000 0.627 486 A CB -0.917 18.087 19.000 0.005 0.000 0.815 486 A HN 0.398 nan 8.150 nan 0.000 0.443 487 V N -3.370 116.550 119.914 0.011 0.000 3.633 487 V HA 0.197 4.318 4.120 0.001 0.000 0.283 487 V C 0.451 176.552 176.094 0.010 0.000 1.305 487 V CA 0.911 63.219 62.300 0.014 0.000 1.153 487 V CB -0.738 31.098 31.823 0.021 0.000 0.950 487 V HN 0.491 nan 8.190 nan 0.000 0.432 488 D N 1.322 121.726 120.400 0.006 0.000 2.708 488 D HA -0.142 4.498 4.640 0.001 0.000 0.236 488 D C 1.300 177.603 176.300 0.005 0.000 1.146 488 D CA 1.499 55.501 54.000 0.004 0.000 0.662 488 D CB -1.454 39.348 40.800 0.004 0.000 1.059 488 D HN 1.506 nan 8.370 nan 0.000 0.428 489 G N -1.270 107.534 108.800 0.007 0.000 2.225 489 G HA2 -0.098 3.863 3.960 0.001 0.000 0.267 489 G HA3 -0.098 3.863 3.960 0.001 0.000 0.267 489 G C 0.599 175.505 174.900 0.010 0.000 1.024 489 G CA 0.760 45.864 45.100 0.007 0.000 0.784 489 G HN 1.501 nan 8.290 nan 0.000 0.507 490 A N 0.050 122.877 122.820 0.013 0.000 2.584 490 A HA 0.460 4.780 4.320 0.001 0.000 0.239 490 A C 0.162 177.756 177.584 0.016 0.000 1.043 490 A CA 0.421 52.467 52.037 0.014 0.000 0.756 490 A CB 0.312 19.323 19.000 0.018 0.000 0.963 490 A HN 0.221 nan 8.150 nan 0.000 0.511 491 P HA -0.156 nan 4.420 nan 0.000 0.216 491 P C 1.283 178.594 177.300 0.018 0.000 1.150 491 P CA 1.900 65.008 63.100 0.014 0.000 0.843 491 P CB 0.063 31.770 31.700 0.012 0.000 0.787 492 S N -1.786 113.928 115.700 0.022 0.000 2.803 492 S HA 0.135 4.605 4.470 0.001 0.000 0.228 492 S C 1.147 175.770 174.600 0.038 0.000 0.953 492 S CA -0.132 58.085 58.200 0.029 0.000 0.983 492 S CB -0.582 62.636 63.200 0.029 0.000 0.784 492 S HN -0.009 nan 8.310 nan 0.000 0.498 493 R N 0.934 121.455 120.500 0.036 0.000 2.613 493 R HA 0.401 4.741 4.340 0.001 0.000 0.361 493 R C -0.554 175.773 176.300 0.044 0.000 1.072 493 R CA -0.049 56.079 56.100 0.047 0.000 1.089 493 R CB 0.498 30.822 30.300 0.041 0.000 1.343 493 R HN 0.288 nan 8.270 nan 0.000 0.571 494 S N 1.091 116.810 115.700 0.031 0.000 2.537 494 S HA 0.608 5.078 4.470 0.001 0.000 0.301 494 S C 0.466 175.064 174.600 -0.003 0.000 1.092 494 S CA -0.745 57.467 58.200 0.019 0.000 1.048 494 S CB 1.912 65.119 63.200 0.010 0.000 1.053 494 S HN 0.287 nan 8.310 nan 0.000 0.501 495 I N -0.867 119.683 120.570 -0.034 0.000 3.861 495 I HA 0.738 4.908 4.170 0.001 0.000 0.262 495 I C -1.097 174.969 176.117 -0.086 0.000 1.269 495 I CA -0.995 60.227 61.300 -0.131 0.000 1.140 495 I CB 1.064 38.843 38.000 -0.368 0.000 1.424 495 I HN 0.252 nan 8.210 nan 0.000 0.527 496 D N 0.562 120.885 120.400 -0.128 0.000 2.342 496 D HA 0.439 5.080 4.640 0.001 0.000 0.243 496 D C -1.587 174.667 176.300 -0.077 0.000 1.019 496 D CA -0.088 53.871 54.000 -0.067 0.000 0.864 496 D CB 2.226 42.988 40.800 -0.064 0.000 1.315 496 D HN 0.674 nan 8.370 nan 0.000 0.468 497 C N 2.790 122.073 119.300 -0.028 0.000 2.364 497 C HA 0.654 5.115 4.460 0.001 0.000 0.324 497 C C -0.456 174.526 174.990 -0.015 0.000 1.234 497 C CA -0.701 58.237 59.018 -0.133 0.000 1.417 497 C CB -0.229 27.466 27.740 -0.075 0.000 2.101 497 C HN 0.658 nan 8.230 nan 0.000 0.466 498 M N 6.561 126.057 119.600 -0.174 0.000 2.129 498 M HA 0.522 5.002 4.480 0.001 0.000 0.348 498 M C -1.018 175.051 176.300 -0.385 0.000 1.116 498 M CA -0.602 54.594 55.300 -0.174 0.000 1.022 498 M CB 0.977 33.485 32.600 -0.153 0.000 1.599 498 M HN 0.782 nan 8.290 nan 0.000 0.449 499 L N 7.142 127.979 121.223 -0.644 0.000 2.290 499 L HA 0.528 4.869 4.340 0.001 0.000 0.284 499 L C -1.250 175.292 176.870 -0.546 0.000 1.078 499 L CA 0.202 54.493 54.840 -0.915 0.000 0.815 499 L CB 0.571 41.693 42.059 -1.562 0.000 1.162 499 L HN 0.687 nan 8.230 nan 0.000 0.435 500 I N 6.315 126.608 120.570 -0.461 0.000 2.377 500 I HA 0.359 4.530 4.170 0.001 0.000 0.293 500 I C -0.452 175.455 176.117 -0.349 0.000 0.987 500 I CA -0.472 60.635 61.300 -0.321 0.000 1.185 500 I CB 1.500 39.366 38.000 -0.222 0.000 1.341 500 I HN 0.500 nan 8.210 nan 0.000 0.455 501 I N 6.471 126.841 120.570 -0.334 0.000 2.339 501 I HA 0.296 4.467 4.170 0.001 0.000 0.290 501 I C -0.042 175.930 176.117 -0.241 0.000 0.994 501 I CA -0.362 60.699 61.300 -0.399 0.000 1.191 501 I CB 0.915 38.515 38.000 -0.668 0.000 1.343 501 I HN 0.632 nan 8.210 nan 0.000 0.458 502 N N 3.220 121.819 118.700 -0.169 0.000 2.776 502 N HA -0.200 4.541 4.740 0.001 0.000 0.249 502 N C 0.101 175.573 175.510 -0.065 0.000 1.111 502 N CA 0.685 53.691 53.050 -0.074 0.000 0.711 502 N CB -0.980 37.493 38.487 -0.023 0.000 1.065 502 N HN 0.671 nan 8.380 nan 0.000 0.556 503 K N 1.638 121.989 120.400 -0.082 0.000 2.484 503 K HA 0.044 4.364 4.320 0.001 0.000 0.280 503 K C -2.035 174.535 176.600 -0.049 0.000 1.013 503 K CA -0.654 55.595 56.287 -0.064 0.000 1.029 503 K CB 0.548 33.005 32.500 -0.072 0.000 0.902 503 K HN -0.006 nan 8.250 nan 0.000 0.481 504 P HA 0.046 nan 4.420 nan 0.000 0.268 504 P C -1.380 175.899 177.300 -0.035 0.000 1.204 504 P CA 0.222 63.298 63.100 -0.040 0.000 0.768 504 P CB 0.769 32.448 31.700 -0.035 0.000 0.842 505 K N 2.061 122.440 120.400 -0.035 0.000 2.550 505 K HA 0.462 4.783 4.320 0.001 0.000 0.252 505 K C 0.557 177.137 176.600 -0.032 0.000 0.943 505 K CA -0.126 56.142 56.287 -0.031 0.000 0.806 505 K CB 1.292 33.773 32.500 -0.032 0.000 1.289 505 K HN 0.662 nan 8.250 nan 0.000 0.435 506 G N 1.693 110.475 108.800 -0.029 0.000 2.651 506 G HA2 -0.360 3.601 3.960 0.001 0.000 0.315 506 G HA3 -0.360 3.601 3.960 0.001 0.000 0.315 506 G C 0.492 175.374 174.900 -0.029 0.000 1.258 506 G CA 0.799 45.883 45.100 -0.027 0.000 1.002 506 G HN 1.199 nan 8.290 nan 0.000 0.551 507 V N -1.683 118.215 119.914 -0.027 0.000 3.214 507 V HA 0.779 4.899 4.120 0.001 0.000 0.330 507 V C 1.155 177.229 176.094 -0.033 0.000 1.403 507 V CA 0.762 63.044 62.300 -0.030 0.000 1.143 507 V CB -0.171 31.640 31.823 -0.020 0.000 1.098 507 V HN 2.117 nan 8.190 nan 0.000 0.463 508 A N 0.609 123.411 122.820 -0.031 0.000 2.462 508 A HA 0.480 4.800 4.320 0.001 0.000 0.243 508 A C 1.286 178.829 177.584 -0.068 0.000 1.076 508 A CA 0.832 52.858 52.037 -0.017 0.000 0.773 508 A CB 0.337 19.336 19.000 -0.003 0.000 1.010 508 A HN 0.470 nan 8.150 nan 0.000 0.493 509 T N 0.960 115.454 114.554 -0.100 0.000 2.976 509 T HA 0.140 4.491 4.350 0.001 0.000 0.257 509 T C -0.336 174.049 174.700 -0.525 0.000 1.051 509 T CA 1.451 63.342 62.100 -0.349 0.000 1.141 509 T CB -0.235 68.350 68.868 -0.472 0.000 0.881 509 T HN 0.578 nan 8.240 nan 0.000 0.461 510 Y N 1.002 121.345 120.300 0.072 0.000 2.512 510 Y HA 0.553 5.104 4.550 0.001 0.000 0.348 510 Y C 0.178 176.160 175.900 0.136 0.000 0.990 510 Y CA -1.485 56.657 58.100 0.071 0.000 1.033 510 Y CB 1.839 40.333 38.460 0.057 0.000 1.259 510 Y HN -0.080 nan 8.280 nan 0.000 0.461 511 T N 0.341 115.015 114.554 0.199 0.000 2.909 511 T HA 0.825 5.175 4.350 0.001 0.000 0.299 511 T C -1.431 173.282 174.700 0.022 0.000 1.073 511 T CA -0.863 61.315 62.100 0.129 0.000 0.999 511 T CB 1.268 70.142 68.868 0.011 0.000 1.098 511 T HN 0.546 nan 8.240 nan 0.000 0.477 512 L N 1.968 123.208 121.223 0.029 0.000 2.381 512 L HA 0.639 4.980 4.340 0.001 0.000 0.274 512 L C -0.375 176.356 176.870 -0.232 0.000 0.988 512 L CA -0.760 53.983 54.840 -0.161 0.000 0.824 512 L CB 2.478 44.489 42.059 -0.080 0.000 1.263 512 L HN 0.822 nan 8.230 nan 0.000 0.410 513 T N 2.423 116.751 114.554 -0.377 0.000 2.812 513 T HA 0.535 4.886 4.350 0.001 0.000 0.282 513 T C -0.643 173.739 174.700 -0.529 0.000 0.990 513 T CA -0.328 61.593 62.100 -0.297 0.000 0.960 513 T CB 0.814 69.575 68.868 -0.180 0.000 0.948 513 T HN 0.082 nan 8.240 nan 0.000 0.438 514 F N 2.774 122.636 119.950 -0.147 0.000 2.350 514 F HA 0.465 4.993 4.527 0.001 0.000 0.365 514 F C 0.905 176.425 175.800 -0.468 0.000 1.122 514 F CA -0.895 56.899 58.000 -0.344 0.000 1.139 514 F CB 0.776 39.629 39.000 -0.245 0.000 1.220 514 F HN 0.211 nan 8.300 nan 0.000 0.499 515 R N 4.217 124.463 120.500 -0.423 0.000 2.295 515 R HA 0.499 4.840 4.340 0.001 0.000 0.324 515 R C -1.581 174.366 176.300 -0.589 0.000 0.968 515 R CA -0.568 55.320 56.100 -0.353 0.000 0.837 515 R CB 0.608 30.789 30.300 -0.199 0.000 1.133 515 R HN 0.415 nan 8.270 nan 0.000 0.450 516 F N 6.446 126.202 119.950 -0.323 0.000 2.410 516 F HA 0.415 4.943 4.527 0.001 0.000 0.349 516 F C 0.305 175.923 175.800 -0.303 0.000 1.117 516 F CA -0.524 57.236 58.000 -0.400 0.000 1.104 516 F CB 1.165 39.789 39.000 -0.627 0.000 1.122 516 F HN 0.372 nan 8.300 nan 0.000 0.483 517 L N 0.013 121.106 121.223 -0.218 0.000 2.801 517 L HA 0.622 4.962 4.340 0.001 0.000 0.264 517 L C -0.641 176.093 176.870 -0.227 0.000 1.086 517 L CA -1.331 53.443 54.840 -0.109 0.000 0.920 517 L CB 1.772 43.810 42.059 -0.035 0.000 1.529 517 L HN 0.448 nan 8.230 nan 0.000 0.399 518 N N 0.027 118.704 118.700 -0.039 0.000 2.740 518 N HA -0.226 4.515 4.740 0.001 0.000 0.248 518 N C 0.162 175.642 175.510 -0.050 0.000 1.062 518 N CA 1.267 54.303 53.050 -0.024 0.000 0.704 518 N CB -1.529 36.933 38.487 -0.042 0.000 0.968 518 N HN 0.749 nan 8.380 nan 0.000 0.547 519 F N 1.041 121.019 119.950 0.047 0.000 2.333 519 F HA -0.114 4.414 4.527 0.001 0.000 0.300 519 F C 2.151 177.978 175.800 0.045 0.000 1.083 519 F CA 1.238 59.273 58.000 0.058 0.000 1.395 519 F CB -0.122 38.912 39.000 0.056 0.000 1.056 519 F HN 0.280 nan 8.300 nan 0.000 0.529 520 N N 1.029 119.844 118.700 0.191 0.000 2.573 520 N HA -0.152 4.588 4.740 0.001 0.000 0.187 520 N C 1.301 176.858 175.510 0.078 0.000 1.107 520 N CA 0.736 53.856 53.050 0.117 0.000 0.918 520 N CB -0.713 37.827 38.487 0.087 0.000 0.966 520 N HN 0.255 nan 8.380 nan 0.000 0.448 521 R N -0.202 120.335 120.500 0.063 0.000 2.189 521 R HA 0.129 4.470 4.340 0.001 0.000 0.223 521 R C 0.365 176.696 176.300 0.051 0.000 1.092 521 R CA 0.243 56.367 56.100 0.040 0.000 0.989 521 R CB -0.213 30.096 30.300 0.015 0.000 0.876 521 R HN 0.264 nan 8.270 nan 0.000 0.457 522 L N 1.130 122.401 121.223 0.079 0.000 2.426 522 L HA -0.005 4.336 4.340 0.001 0.000 0.271 522 L C 1.579 178.490 176.870 0.068 0.000 1.169 522 L CA -0.119 54.772 54.840 0.085 0.000 0.836 522 L CB 1.227 43.365 42.059 0.132 0.000 1.112 522 L HN 0.125 nan 8.230 nan 0.000 0.465 523 S N 0.080 115.814 115.700 0.056 0.000 2.496 523 S HA 0.292 4.762 4.470 0.001 0.000 0.224 523 S C 0.658 175.284 174.600 0.044 0.000 0.996 523 S CA 0.174 58.401 58.200 0.044 0.000 0.927 523 S CB 0.226 63.447 63.200 0.036 0.000 0.774 523 S HN 0.924 nan 8.310 nan 0.000 0.524 524 G N -0.387 108.446 108.800 0.054 0.000 2.341 524 G HA2 0.472 4.433 3.960 0.001 0.000 0.299 524 G HA3 0.472 4.433 3.960 0.001 0.000 0.299 524 G C -0.419 174.517 174.900 0.060 0.000 1.274 524 G CA -0.474 44.655 45.100 0.048 0.000 0.853 524 G HN 0.511 nan 8.290 nan 0.000 0.493 525 G N -0.389 108.439 108.800 0.047 0.000 2.305 525 G HA2 0.494 4.455 3.960 0.001 0.000 0.243 525 G HA3 0.494 4.455 3.960 0.001 0.000 0.243 525 G C -0.166 174.775 174.900 0.068 0.000 1.288 525 G CA 1.036 46.167 45.100 0.052 0.000 0.901 525 G HN 0.830 nan 8.290 nan 0.000 0.516 526 T N 2.555 117.167 114.554 0.098 0.000 2.952 526 T HA 0.331 4.681 4.350 0.001 0.000 0.305 526 T C 0.174 174.960 174.700 0.143 0.000 1.064 526 T CA -0.595 61.573 62.100 0.113 0.000 1.008 526 T CB 1.501 70.450 68.868 0.135 0.000 1.078 526 T HN 0.406 nan 8.240 nan 0.000 0.459 527 L N 2.575 123.869 121.223 0.118 0.000 2.499 527 L HA 0.240 4.581 4.340 0.001 0.000 0.273 527 L C 0.139 177.127 176.870 0.198 0.000 1.195 527 L CA -0.306 54.614 54.840 0.135 0.000 0.882 527 L CB 0.077 42.185 42.059 0.081 0.000 1.133 527 L HN 0.630 nan 8.230 nan 0.000 0.483 528 F N 5.156 125.160 119.950 0.090 0.000 2.661 528 F HA 0.163 4.690 4.527 0.001 0.000 0.356 528 F C 0.505 176.359 175.800 0.090 0.000 1.244 528 F CA -0.349 57.719 58.000 0.114 0.000 1.290 528 F CB -0.241 38.848 39.000 0.148 0.000 1.677 528 F HN 0.299 nan 8.300 nan 0.000 0.649 529 K N 3.992 124.321 120.400 -0.119 0.000 2.530 529 K HA 0.210 4.531 4.320 0.001 0.000 0.230 529 K C -0.037 176.460 176.600 -0.173 0.000 1.002 529 K CA -0.436 55.766 56.287 -0.141 0.000 1.014 529 K CB 0.514 32.990 32.500 -0.040 0.000 1.286 529 K HN 0.512 nan 8.250 nan 0.000 0.480 530 T N 0.459 114.860 114.554 -0.254 0.000 2.898 530 T HA 0.133 4.483 4.350 0.001 0.000 0.301 530 T C 0.352 175.036 174.700 -0.028 0.000 1.049 530 T CA -0.623 61.400 62.100 -0.128 0.000 1.095 530 T CB 0.756 69.615 68.868 -0.015 0.000 0.976 530 T HN 0.361 nan 8.240 nan 0.000 0.539 531 D N 0.785 121.189 120.400 0.006 0.000 2.341 531 D HA 0.117 4.757 4.640 0.001 0.000 0.235 531 D C 0.121 176.444 176.300 0.039 0.000 1.265 531 D CA -0.316 53.692 54.000 0.013 0.000 0.888 531 D CB 0.265 41.074 40.800 0.014 0.000 1.192 531 D HN 0.446 nan 8.370 nan 0.000 0.462 532 V N 1.788 121.713 119.914 0.018 0.000 2.479 532 V HA 0.082 4.202 4.120 0.001 0.000 0.281 532 V C 0.380 176.493 176.094 0.031 0.000 1.031 532 V CA -0.079 62.241 62.300 0.034 0.000 1.038 532 V CB -0.098 31.732 31.823 0.011 0.000 0.981 532 V HN 0.201 nan 8.190 nan 0.000 0.478 533 L N 5.214 126.480 121.223 0.072 0.000 2.309 533 L HA 0.618 4.959 4.340 0.001 0.000 0.282 533 L C 0.160 176.982 176.870 -0.081 0.000 1.036 533 L CA -0.189 54.643 54.840 -0.013 0.000 0.806 533 L CB 1.792 43.951 42.059 0.167 0.000 1.220 533 L HN 0.546 nan 8.230 nan 0.000 0.429 534 T N 2.239 116.602 114.554 -0.318 0.000 2.861 534 T HA 0.718 5.069 4.350 0.001 0.000 0.287 534 T C -0.856 173.535 174.700 -0.514 0.000 1.003 534 T CA -0.387 61.575 62.100 -0.230 0.000 0.977 534 T CB 1.278 70.082 68.868 -0.105 0.000 0.996 534 T HN 0.142 nan 8.240 nan 0.000 0.448 535 F N 0.470 120.478 119.950 0.097 0.000 2.629 535 F HA 0.723 5.250 4.527 0.001 0.000 0.316 535 F C 0.311 176.125 175.800 0.023 0.000 1.081 535 F CA -0.809 57.235 58.000 0.074 0.000 0.954 535 F CB 2.512 41.572 39.000 0.101 0.000 1.337 535 F HN 0.363 nan 8.300 nan 0.000 0.474 536 T N 1.013 115.705 114.554 0.230 0.000 2.933 536 T HA 0.626 4.977 4.350 0.001 0.000 0.305 536 T C -1.827 172.954 174.700 0.134 0.000 1.092 536 T CA -0.772 61.365 62.100 0.063 0.000 1.008 536 T CB 1.717 70.616 68.868 0.052 0.000 1.102 536 T HN 0.531 nan 8.240 nan 0.000 0.469 537 Y N -0.947 119.396 120.300 0.072 0.000 2.609 537 Y HA 0.752 5.302 4.550 0.001 0.000 0.336 537 Y C -1.027 174.978 175.900 0.175 0.000 1.129 537 Y CA -1.688 56.477 58.100 0.108 0.000 1.040 537 Y CB 0.199 38.575 38.460 -0.140 0.000 1.310 537 Y HN 0.348 nan 8.280 nan 0.000 0.460 538 V N 2.919 123.175 119.914 0.570 0.000 2.521 538 V HA 0.416 4.536 4.120 0.001 0.000 0.286 538 V C 1.026 177.367 176.094 0.412 0.000 1.034 538 V CA 0.439 62.949 62.300 0.350 0.000 1.045 538 V CB 0.299 32.238 31.823 0.193 0.000 0.974 538 V HN 1.049 nan 8.190 nan 0.000 0.480 539 G N 3.264 112.191 108.800 0.211 0.000 2.527 539 G HA2 0.356 4.316 3.960 0.001 0.000 0.248 539 G HA3 0.356 4.316 3.960 0.001 0.000 0.248 539 G C -0.123 174.852 174.900 0.125 0.000 1.231 539 G CA -0.233 44.967 45.100 0.167 0.000 0.838 539 G HN 0.775 nan 8.290 nan 0.000 0.570 540 E N 0.311 120.558 120.200 0.078 0.000 2.392 540 E HA 0.065 4.415 4.350 0.001 0.000 0.259 540 E C 0.366 177.000 176.600 0.057 0.000 1.108 540 E CA -0.348 56.089 56.400 0.062 0.000 0.916 540 E CB 0.397 30.088 29.700 -0.014 0.000 0.989 540 E HN 0.410 nan 8.360 nan 0.000 0.432 541 N N 2.647 121.389 118.700 0.070 0.000 2.524 541 N HA 0.059 4.800 4.740 0.001 0.000 0.283 541 N C -0.112 175.447 175.510 0.082 0.000 1.142 541 N CA -0.435 52.655 53.050 0.066 0.000 0.984 541 N CB 0.978 39.501 38.487 0.060 0.000 1.155 541 N HN 0.500 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.850 119.800 0.083 0.000 2.315 542 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 542 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 542 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481