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_D 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 0.000 177.568 177.584 -0.026 0.000 1.274 361 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 361 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 362 P HA 0.659 nan 4.420 nan 0.000 0.276 362 P C -0.814 176.462 177.300 -0.040 0.000 1.244 362 P CA -0.264 62.812 63.100 -0.039 0.000 0.801 362 P CB 1.215 32.893 31.700 -0.037 0.000 1.006 363 I N -0.164 120.370 120.570 -0.059 0.000 2.722 363 I HA 0.256 4.505 4.170 0.131 0.000 0.292 363 I C -1.615 174.415 176.117 -0.145 0.000 1.267 363 I CA -0.306 60.946 61.300 -0.081 0.000 1.036 363 I CB 2.526 40.498 38.000 -0.047 0.000 1.281 363 I HN 0.271 nan 8.210 nan 0.000 0.423 364 T N 7.779 122.204 114.554 -0.214 0.000 2.807 364 T HA 0.601 5.029 4.350 0.131 0.000 0.279 364 T C -0.430 174.007 174.700 -0.438 0.000 0.993 364 T CA -0.401 61.513 62.100 -0.311 0.000 0.970 364 T CB 1.503 70.137 68.868 -0.390 0.000 0.950 364 T HN 0.365 nan 8.240 nan 0.000 0.441 365 L N 4.642 125.589 121.223 -0.461 0.000 2.329 365 L HA 0.810 5.229 4.340 0.131 0.000 0.279 365 L C -0.723 175.743 176.870 -0.672 0.000 1.014 365 L CA -0.883 53.522 54.840 -0.725 0.000 0.814 365 L CB 1.309 42.940 42.059 -0.714 0.000 1.257 365 L HN 0.699 nan 8.230 nan 0.000 0.424 366 W N 1.220 121.789 121.300 -1.218 0.000 3.005 366 W HA 0.336 5.073 4.660 0.129 0.000 0.343 366 W C 0.195 176.324 176.519 -0.650 0.000 1.243 366 W CA -0.749 56.092 57.345 -0.841 0.000 1.186 366 W CB 0.550 29.729 29.460 -0.468 0.000 1.453 366 W HN 0.479 nan 8.180 nan 0.000 0.575 367 T N -0.451 113.909 114.554 -0.324 0.000 3.088 367 T HA 0.418 4.847 4.350 0.131 0.000 0.259 367 T C 1.057 175.374 174.700 -0.638 0.000 1.122 367 T CA 1.100 63.056 62.100 -0.241 0.000 1.095 367 T CB -0.685 68.123 68.868 -0.100 0.000 0.930 367 T HN 1.996 nan 8.240 nan 0.000 0.508 368 G N 2.261 110.128 108.800 -1.555 0.000 2.781 368 G HA2 -0.006 4.033 3.960 0.131 0.000 0.683 368 G HA3 -0.006 4.033 3.960 0.131 0.000 0.683 368 G C -3.023 171.404 174.900 -0.788 0.000 1.390 368 G CA -0.690 43.374 45.100 -1.728 0.000 0.850 368 G HN 0.441 nan 8.290 nan 0.000 0.557 369 P HA 0.429 nan 4.420 nan 0.000 0.274 369 P C 0.903 178.110 177.300 -0.156 0.000 1.246 369 P CA 1.413 64.377 63.100 -0.226 0.000 0.795 369 P CB 0.463 32.066 31.700 -0.162 0.000 1.006 370 G N 0.809 109.533 108.800 -0.127 0.000 2.371 370 G HA2 -0.154 3.885 3.960 0.131 0.000 0.299 370 G HA3 -0.154 3.885 3.960 0.131 0.000 0.299 370 G C -1.878 172.983 174.900 -0.064 0.000 1.014 370 G CA -0.514 44.532 45.100 -0.090 0.000 1.097 370 G HN 0.536 nan 8.290 nan 0.000 0.512 371 P HA 0.303 nan 4.420 nan 0.000 0.269 371 P C 0.900 178.181 177.300 -0.031 0.000 1.215 371 P CA 0.409 63.492 63.100 -0.030 0.000 0.780 371 P CB 0.819 32.518 31.700 -0.002 0.000 0.898 372 S N 1.590 117.275 115.700 -0.024 0.000 2.617 372 S HA 0.194 4.743 4.470 0.131 0.000 0.255 372 S C 0.707 175.275 174.600 -0.055 0.000 1.318 372 S CA -0.716 57.468 58.200 -0.028 0.000 0.978 372 S CB -0.130 63.067 63.200 -0.006 0.000 0.961 372 S HN 0.345 nan 8.310 nan 0.000 0.582 373 I N 2.819 123.340 120.570 -0.083 0.000 2.453 373 I HA 0.090 4.339 4.170 0.131 0.000 0.300 373 I C 0.626 176.564 176.117 -0.298 0.000 1.159 373 I CA -0.277 60.928 61.300 -0.159 0.000 1.379 373 I CB -0.749 37.158 38.000 -0.155 0.000 1.460 373 I HN 0.687 nan 8.210 nan 0.000 0.601 374 N N 4.014 122.554 118.700 -0.266 0.000 2.177 374 N HA 0.095 4.914 4.740 0.131 0.000 0.218 374 N C 0.204 175.555 175.510 -0.266 0.000 1.182 374 N CA -0.248 52.658 53.050 -0.240 0.000 0.882 374 N CB 0.883 39.363 38.487 -0.011 0.000 1.052 374 N HN 0.432 nan 8.380 nan 0.000 0.519 375 G N 0.369 108.949 108.800 -0.366 0.000 2.437 375 G HA2 0.556 4.594 3.960 0.131 0.000 0.315 375 G HA3 0.556 4.594 3.960 0.131 0.000 0.315 375 G C -1.403 173.258 174.900 -0.398 0.000 1.210 375 G CA -0.475 44.515 45.100 -0.183 0.000 0.943 375 G HN 0.095 nan 8.290 nan 0.000 0.471 376 F N 1.847 121.769 119.950 -0.046 0.000 2.420 376 F HA 0.587 5.192 4.527 0.129 0.000 0.342 376 F C 0.478 176.215 175.800 -0.105 0.000 1.113 376 F CA -0.677 57.276 58.000 -0.078 0.000 1.059 376 F CB 2.062 41.034 39.000 -0.046 0.000 1.128 376 F HN 0.149 nan 8.300 nan 0.000 0.475 377 I N 3.492 124.051 120.570 -0.020 0.000 2.499 377 I HA 0.256 4.504 4.170 0.131 0.000 0.288 377 I C -0.627 175.489 176.117 -0.002 0.000 1.048 377 I CA -0.950 60.309 61.300 -0.069 0.000 1.062 377 I CB 1.639 39.458 38.000 -0.302 0.000 1.238 377 I HN 0.579 nan 8.210 nan 0.000 0.426 378 N N 4.930 123.645 118.700 0.025 0.000 2.725 378 N HA -0.207 4.612 4.740 0.131 0.000 0.251 378 N C -0.371 175.166 175.510 0.044 0.000 1.031 378 N CA 1.147 54.214 53.050 0.029 0.000 0.720 378 N CB -0.962 37.539 38.487 0.023 0.000 0.930 378 N HN 0.808 nan 8.380 nan 0.000 0.543 379 D N -2.680 117.758 120.400 0.064 0.000 2.983 379 D HA -0.171 4.548 4.640 0.131 0.000 0.225 379 D C -0.470 175.927 176.300 0.162 0.000 1.174 379 D CA 1.598 55.637 54.000 0.065 0.000 0.831 379 D CB -1.384 39.415 40.800 -0.001 0.000 1.104 379 D HN 0.451 nan 8.370 nan 0.000 0.421 380 T N 1.125 115.796 114.554 0.195 0.000 2.824 380 T HA 0.424 4.852 4.350 0.131 0.000 0.282 380 T C -2.492 172.267 174.700 0.098 0.000 0.993 380 T CA -1.260 60.937 62.100 0.162 0.000 0.967 380 T CB 2.867 71.769 68.868 0.057 0.000 0.960 380 T HN -0.153 nan 8.240 nan 0.000 0.441 381 P HA 0.185 nan 4.420 nan 0.000 0.275 381 P C 0.573 177.692 177.300 -0.303 0.000 1.276 381 P CA -0.229 62.577 63.100 -0.491 0.000 0.782 381 P CB 0.762 32.219 31.700 -0.405 0.000 0.851 382 V N 1.508 121.204 119.914 -0.365 0.000 3.485 382 V HA 0.334 4.533 4.120 0.131 0.000 0.280 382 V C 0.373 176.314 176.094 -0.254 0.000 1.495 382 V CA 0.253 62.378 62.300 -0.292 0.000 1.018 382 V CB 0.206 31.748 31.823 -0.469 0.000 0.818 382 V HN 0.165 nan 8.190 nan 0.000 0.436 383 I N 1.561 121.986 120.570 -0.243 0.000 2.533 383 I HA 0.549 4.798 4.170 0.131 0.000 0.290 383 I C -0.265 175.831 176.117 -0.034 0.000 1.056 383 I CA -0.850 60.414 61.300 -0.060 0.000 1.057 383 I CB 2.013 40.032 38.000 0.032 0.000 1.240 383 I HN 0.183 nan 8.210 nan 0.000 0.423 384 R N 4.016 124.529 120.500 0.021 0.000 2.210 384 R HA 0.448 4.867 4.340 0.131 0.000 0.338 384 R C -0.971 175.341 176.300 0.020 0.000 1.062 384 R CA -0.290 55.809 56.100 -0.002 0.000 0.902 384 R CB 0.555 30.847 30.300 -0.013 0.000 1.050 384 R HN 0.549 nan 8.270 nan 0.000 0.461 385 C N 4.455 123.748 119.300 -0.012 0.000 2.251 385 C HA 0.291 4.829 4.460 0.131 0.000 0.323 385 C C -0.133 174.755 174.990 -0.171 0.000 1.241 385 C CA -1.109 57.811 59.018 -0.162 0.000 1.601 385 C CB -0.811 26.925 27.740 -0.007 0.000 2.251 385 C HN 0.690 nan 8.230 nan 0.000 0.488 386 F N 4.827 124.536 119.950 -0.402 0.000 2.404 386 F HA 0.728 5.335 4.527 0.134 0.000 0.358 386 F C -0.295 175.352 175.800 -0.256 0.000 1.120 386 F CA -0.763 57.080 58.000 -0.262 0.000 1.144 386 F CB 0.166 39.036 39.000 -0.218 0.000 1.133 386 F HN 0.492 nan 8.300 nan 0.000 0.495 387 I N 6.728 126.881 120.570 -0.696 0.000 2.533 387 I HA 0.311 4.560 4.170 0.131 0.000 0.290 387 I C -1.299 174.635 176.117 -0.305 0.000 1.056 387 I CA -0.711 60.387 61.300 -0.337 0.000 1.057 387 I CB 1.929 39.966 38.000 0.062 0.000 1.240 387 I HN 0.613 nan 8.210 nan 0.000 0.423 388 C N 7.707 126.914 119.300 -0.156 0.000 2.431 388 C HA 0.640 5.179 4.460 0.131 0.000 0.321 388 C C -0.831 174.209 174.990 0.082 0.000 1.202 388 C CA -0.502 58.502 59.018 -0.023 0.000 1.398 388 C CB 0.505 28.239 27.740 -0.010 0.000 2.047 388 C HN 0.707 nan 8.230 nan 0.000 0.465 389 L N 6.017 127.281 121.223 0.068 0.000 2.294 389 L HA 0.436 4.855 4.340 0.131 0.000 0.283 389 L C 0.120 176.942 176.870 -0.080 0.000 1.015 389 L CA 0.132 54.996 54.840 0.041 0.000 0.831 389 L CB 1.617 43.747 42.059 0.118 0.000 1.217 389 L HN 0.632 nan 8.230 nan 0.000 0.420 390 T N 2.372 116.869 114.554 -0.094 0.000 2.772 390 T HA 0.350 4.779 4.350 0.131 0.000 0.288 390 T C -0.172 174.456 174.700 -0.120 0.000 0.994 390 T CA -0.514 61.515 62.100 -0.118 0.000 0.951 390 T CB 1.196 70.004 68.868 -0.099 0.000 0.933 390 T HN 0.337 nan 8.240 nan 0.000 0.447 391 R N 3.415 123.846 120.500 -0.115 0.000 2.254 391 R HA 0.372 4.790 4.340 0.131 0.000 0.318 391 R C -0.270 175.988 176.300 -0.070 0.000 1.031 391 R CA -0.073 55.969 56.100 -0.097 0.000 0.905 391 R CB 0.192 30.444 30.300 -0.080 0.000 1.050 391 R HN 0.533 nan 8.270 nan 0.000 0.456 392 D N 1.147 121.511 120.400 -0.060 0.000 2.424 392 D HA 0.060 4.779 4.640 0.131 0.000 0.239 392 D C 0.953 177.234 176.300 -0.032 0.000 1.246 392 D CA 0.454 54.429 54.000 -0.041 0.000 1.129 392 D CB 0.442 41.221 40.800 -0.035 0.000 1.199 392 D HN 0.562 nan 8.370 nan 0.000 0.584 393 S N -0.070 115.615 115.700 -0.024 0.000 2.368 393 S HA -0.184 4.365 4.470 0.131 0.000 0.225 393 S C 1.385 175.979 174.600 -0.009 0.000 1.030 393 S CA 1.846 60.036 58.200 -0.016 0.000 0.999 393 S CB -0.036 63.157 63.200 -0.012 0.000 0.844 393 S HN 0.402 nan 8.310 nan 0.000 0.459 394 N N -0.656 118.038 118.700 -0.010 0.000 2.354 394 N HA 0.313 5.131 4.740 0.131 0.000 0.253 394 N C -0.297 175.213 175.510 0.000 0.000 1.096 394 N CA -0.063 52.988 53.050 0.001 0.000 0.820 394 N CB 0.217 38.709 38.487 0.007 0.000 1.610 394 N HN 0.313 nan 8.380 nan 0.000 0.501 395 L N 1.417 122.628 121.223 -0.020 0.000 2.360 395 L HA 0.556 4.975 4.340 0.131 0.000 0.271 395 L C -0.450 176.344 176.870 -0.127 0.000 1.057 395 L CA -1.131 53.679 54.840 -0.049 0.000 0.803 395 L CB 1.992 44.030 42.059 -0.036 0.000 1.207 395 L HN -0.200 nan 8.230 nan 0.000 0.445 396 V N 0.656 120.403 119.914 -0.279 0.000 2.427 396 V HA 0.336 4.535 4.120 0.131 0.000 0.286 396 V C 0.080 175.918 176.094 -0.427 0.000 1.034 396 V CA -0.472 61.574 62.300 -0.424 0.000 0.893 396 V CB 1.620 33.002 31.823 -0.736 0.000 0.982 396 V HN 0.759 nan 8.190 nan 0.000 0.452 397 T N 4.269 118.684 114.554 -0.231 0.000 2.767 397 T HA 0.474 4.902 4.350 0.131 0.000 0.284 397 T C -0.196 174.473 174.700 -0.050 0.000 0.973 397 T CA -0.331 61.700 62.100 -0.116 0.000 0.996 397 T CB 1.431 70.270 68.868 -0.049 0.000 0.927 397 T HN 0.362 nan 8.240 nan 0.000 0.456 398 V N 5.016 124.969 119.914 0.066 0.000 2.406 398 V HA 0.370 4.569 4.120 0.131 0.000 0.272 398 V C 0.410 176.652 176.094 0.248 0.000 1.043 398 V CA -0.811 61.629 62.300 0.234 0.000 0.915 398 V CB 0.908 32.992 31.823 0.434 0.000 0.988 398 V HN 0.815 nan 8.190 nan 0.000 0.466 399 N N 3.655 122.478 118.700 0.205 0.000 2.399 399 N HA 0.721 5.540 4.740 0.131 0.000 0.280 399 N C -0.978 174.653 175.510 0.202 0.000 1.008 399 N CA -0.114 53.051 53.050 0.192 0.000 0.894 399 N CB 2.139 40.727 38.487 0.169 0.000 1.273 399 N HN 0.801 nan 8.380 nan 0.000 0.486 400 A N 1.935 124.880 122.820 0.208 0.000 2.572 400 A HA 0.724 5.123 4.320 0.131 0.000 0.295 400 A C -1.090 176.503 177.584 0.015 0.000 1.072 400 A CA -0.559 51.509 52.037 0.052 0.000 0.691 400 A CB 1.360 20.360 19.000 0.000 0.000 1.291 400 A HN 0.677 nan 8.150 nan 0.000 0.404 401 S N -0.150 115.401 115.700 -0.249 0.000 2.579 401 S HA 0.909 5.457 4.470 0.131 0.000 0.272 401 S C -1.206 173.037 174.600 -0.595 0.000 1.141 401 S CA -0.649 57.431 58.200 -0.199 0.000 0.843 401 S CB 1.102 64.278 63.200 -0.039 0.000 1.122 401 S HN 0.795 nan 8.310 nan 0.000 0.468 402 F N -0.086 119.825 119.950 -0.064 0.000 2.578 402 F HA 0.713 5.317 4.527 0.129 0.000 0.311 402 F C -0.782 174.877 175.800 -0.235 0.000 1.094 402 F CA -0.935 56.992 58.000 -0.121 0.000 0.923 402 F CB 2.507 41.421 39.000 -0.143 0.000 1.230 402 F HN 0.500 nan 8.300 nan 0.000 0.450 403 V N 1.892 121.840 119.914 0.057 0.000 2.482 403 V HA 0.634 4.832 4.120 0.131 0.000 0.295 403 V C 0.172 176.381 176.094 0.191 0.000 1.026 403 V CA -0.910 61.415 62.300 0.041 0.000 0.856 403 V CB 1.595 33.424 31.823 0.010 0.000 1.001 403 V HN 0.946 nan 8.190 nan 0.000 0.424 404 G N 3.413 112.445 108.800 0.386 0.000 2.483 404 G HA2 0.545 4.583 3.960 0.131 0.000 0.248 404 G HA3 0.545 4.583 3.960 0.131 0.000 0.248 404 G C -0.496 174.513 174.900 0.182 0.000 1.248 404 G CA -0.121 45.208 45.100 0.382 0.000 0.838 404 G HN 0.583 nan 8.290 nan 0.000 0.566 405 E N -0.093 120.175 120.200 0.115 0.000 2.336 405 E HA 0.569 4.998 4.350 0.131 0.000 0.267 405 E C 0.848 177.490 176.600 0.070 0.000 0.906 405 E CA 0.205 56.642 56.400 0.062 0.000 0.781 405 E CB 1.938 31.645 29.700 0.011 0.000 1.261 405 E HN 0.925 nan 8.360 nan 0.000 0.436 406 G N 1.652 110.475 108.800 0.038 0.000 2.596 406 G HA2 -0.399 3.640 3.960 0.131 0.000 0.304 406 G HA3 -0.399 3.640 3.960 0.131 0.000 0.304 406 G C 0.914 175.817 174.900 0.006 0.000 1.189 406 G CA 0.453 45.567 45.100 0.023 0.000 0.986 406 G HN 0.694 nan 8.290 nan 0.000 0.548 407 G N -1.231 107.561 108.800 -0.013 0.000 2.679 407 G HA2 0.203 4.242 3.960 0.131 0.000 0.212 407 G HA3 0.203 4.242 3.960 0.131 0.000 0.212 407 G C 1.222 175.937 174.900 -0.308 0.000 1.137 407 G CA 1.529 46.540 45.100 -0.148 0.000 0.787 407 G HN 0.620 nan 8.290 nan 0.000 0.534 408 Y N -0.935 119.278 120.300 -0.145 0.000 2.458 408 Y HA 0.288 4.917 4.550 0.132 0.000 0.256 408 Y C 2.455 178.325 175.900 -0.049 0.000 1.159 408 Y CA -0.436 57.552 58.100 -0.187 0.000 1.261 408 Y CB 0.311 38.593 38.460 -0.298 0.000 1.119 408 Y HN 0.085 nan 8.280 nan 0.000 0.524 409 R N 0.444 121.001 120.500 0.096 0.000 2.083 409 R HA -0.106 4.312 4.340 0.131 0.000 0.237 409 R C 0.095 176.471 176.300 0.127 0.000 1.137 409 R CA 1.208 57.377 56.100 0.117 0.000 0.951 409 R CB 0.029 30.367 30.300 0.062 0.000 0.851 409 R HN 0.043 nan 8.270 nan 0.000 0.434 410 I N 2.414 123.017 120.570 0.055 0.000 2.377 410 I HA 0.202 4.450 4.170 0.131 0.000 0.293 410 I C -0.076 176.046 176.117 0.009 0.000 0.987 410 I CA -0.765 60.569 61.300 0.056 0.000 1.185 410 I CB 1.638 39.649 38.000 0.017 0.000 1.341 410 I HN -0.012 nan 8.210 nan 0.000 0.455 411 V N 3.344 123.310 119.914 0.086 0.000 2.815 411 V HA 0.950 5.149 4.120 0.131 0.000 0.314 411 V C -0.093 176.059 176.094 0.097 0.000 1.064 411 V CA -0.464 61.860 62.300 0.041 0.000 0.952 411 V CB 1.694 33.624 31.823 0.179 0.000 1.020 411 V HN 0.888 nan 8.190 nan 0.000 0.439 412 S N 1.506 117.233 115.700 0.045 0.000 2.685 412 S HA 0.697 5.246 4.470 0.131 0.000 0.282 412 S C -2.598 172.060 174.600 0.096 0.000 1.159 412 S CA -1.253 56.988 58.200 0.069 0.000 0.833 412 S CB 1.555 64.760 63.200 0.010 0.000 1.151 412 S HN 0.486 nan 8.310 nan 0.000 0.485 413 P HA 0.005 nan 4.420 nan 0.000 0.228 413 P C 1.210 178.551 177.300 0.068 0.000 1.151 413 P CA 1.466 64.630 63.100 0.107 0.000 0.770 413 P CB -0.347 31.398 31.700 0.074 0.000 0.786 414 T N -5.494 109.067 114.554 0.012 0.000 3.129 414 T HA 0.054 4.483 4.350 0.131 0.000 0.251 414 T C 0.847 175.499 174.700 -0.081 0.000 1.117 414 T CA -0.188 61.898 62.100 -0.023 0.000 1.034 414 T CB -0.527 68.318 68.868 -0.039 0.000 0.968 414 T HN -0.046 nan 8.240 nan 0.000 0.526 415 Q N 3.407 123.116 119.800 -0.151 0.000 2.313 415 Q HA 0.313 4.731 4.340 0.131 0.000 0.266 415 Q C -0.059 175.762 176.000 -0.298 0.000 0.989 415 Q CA -0.308 55.267 55.803 -0.381 0.000 0.890 415 Q CB 0.693 28.924 28.738 -0.845 0.000 1.200 415 Q HN 0.510 nan 8.270 nan 0.000 0.396 416 S N 3.793 119.372 115.700 -0.202 0.000 2.584 416 S HA 0.249 4.798 4.470 0.131 0.000 0.273 416 S C -0.147 174.497 174.600 0.075 0.000 1.311 416 S CA -0.939 57.246 58.200 -0.025 0.000 1.034 416 S CB 0.729 63.935 63.200 0.011 0.000 0.939 416 S HN 0.736 nan 8.310 nan 0.000 0.513 417 Q N 1.082 121.006 119.800 0.206 0.000 2.432 417 Q HA 0.391 4.810 4.340 0.131 0.000 0.264 417 Q C -0.668 175.520 176.000 0.313 0.000 1.035 417 Q CA -0.235 55.740 55.803 0.287 0.000 0.908 417 Q CB -0.067 28.784 28.738 0.189 0.000 1.280 417 Q HN 0.814 nan 8.270 nan 0.000 0.455 418 F N -2.442 117.655 119.950 0.246 0.000 2.668 418 F HA 0.681 5.288 4.527 0.133 0.000 0.309 418 F C -1.449 174.480 175.800 0.215 0.000 1.117 418 F CA -1.080 57.026 58.000 0.176 0.000 0.951 418 F CB 1.507 40.582 39.000 0.126 0.000 1.323 418 F HN 0.439 nan 8.300 nan 0.000 0.451 419 S N 1.825 117.728 115.700 0.339 0.000 2.513 419 S HA 0.772 5.321 4.470 0.131 0.000 0.299 419 S C -1.065 173.717 174.600 0.304 0.000 1.087 419 S CA -0.763 57.571 58.200 0.222 0.000 1.012 419 S CB 1.645 64.905 63.200 0.100 0.000 1.044 419 S HN 0.628 nan 8.310 nan 0.000 0.485 420 L N 3.510 124.918 121.223 0.308 0.000 2.316 420 L HA 0.557 4.976 4.340 0.131 0.000 0.280 420 L C -0.889 176.122 176.870 0.234 0.000 1.006 420 L CA -0.369 54.653 54.840 0.302 0.000 0.836 420 L CB 0.812 43.118 42.059 0.412 0.000 1.221 420 L HN 0.495 nan 8.230 nan 0.000 0.418 421 I N 3.612 124.259 120.570 0.130 0.000 2.353 421 I HA 0.371 4.620 4.170 0.131 0.000 0.293 421 I C -0.039 176.082 176.117 0.006 0.000 0.992 421 I CA -0.285 61.043 61.300 0.047 0.000 1.268 421 I CB 1.619 39.623 38.000 0.007 0.000 1.387 421 I HN 0.524 nan 8.210 nan 0.000 0.478 422 M N 5.853 125.427 119.600 -0.044 0.000 2.205 422 M HA 0.387 4.945 4.480 0.131 0.000 0.344 422 M C -0.655 175.455 176.300 -0.316 0.000 1.085 422 M CA -0.350 54.803 55.300 -0.244 0.000 1.001 422 M CB 1.368 33.834 32.600 -0.224 0.000 1.626 422 M HN 0.478 nan 8.290 nan 0.000 0.442 423 E N 2.805 122.737 120.200 -0.448 0.000 2.171 423 E HA 0.589 5.018 4.350 0.131 0.000 0.271 423 E C -1.564 174.759 176.600 -0.463 0.000 0.916 423 E CA -0.400 55.832 56.400 -0.281 0.000 0.774 423 E CB 1.960 31.573 29.700 -0.145 0.000 1.128 423 E HN 0.399 nan 8.360 nan 0.000 0.403 424 F N 1.509 121.505 119.950 0.076 0.000 2.563 424 F HA 0.210 4.813 4.527 0.126 0.000 0.316 424 F C 0.528 176.435 175.800 0.177 0.000 1.076 424 F CA -1.128 56.966 58.000 0.158 0.000 0.921 424 F CB 1.294 40.432 39.000 0.230 0.000 1.209 424 F HN 0.409 nan 8.300 nan 0.000 0.462 425 D N 0.089 120.713 120.400 0.373 0.000 2.440 425 D HA 0.067 4.786 4.640 0.131 0.000 0.269 425 D C 0.915 177.337 176.300 0.202 0.000 1.249 425 D CA -0.445 53.688 54.000 0.222 0.000 1.055 425 D CB 0.177 41.107 40.800 0.216 0.000 1.104 425 D HN 0.725 nan 8.370 nan 0.000 0.561 426 Q N -1.280 118.459 119.800 -0.102 0.000 2.437 426 Q HA -0.067 4.352 4.340 0.131 0.000 0.210 426 Q C 0.605 176.480 176.000 -0.208 0.000 0.972 426 Q CA 1.033 56.683 55.803 -0.255 0.000 0.903 426 Q CB -0.454 27.942 28.738 -0.570 0.000 0.967 426 Q HN 0.438 nan 8.270 nan 0.000 0.486 427 F N 0.205 120.319 119.950 0.273 0.000 2.695 427 F HA 0.432 5.042 4.527 0.138 0.000 0.303 427 F C 1.356 177.334 175.800 0.296 0.000 1.091 427 F CA 0.006 58.149 58.000 0.239 0.000 1.300 427 F CB 0.753 39.853 39.000 0.167 0.000 1.071 427 F HN 0.192 nan 8.300 nan 0.000 0.578 428 G N 0.783 109.862 108.800 0.464 0.000 2.147 428 G HA2 -0.268 3.771 3.960 0.131 0.000 0.244 428 G HA3 -0.268 3.771 3.960 0.131 0.000 0.244 428 G C 0.034 175.334 174.900 0.668 0.000 1.005 428 G CA -0.376 44.967 45.100 0.405 0.000 0.713 428 G HN 0.402 nan 8.290 nan 0.000 0.515 429 Q N -0.665 119.543 119.800 0.680 0.000 2.256 429 Q HA 0.601 5.020 4.340 0.131 0.000 0.254 429 Q C 0.263 176.598 176.000 0.557 0.000 0.916 429 Q CA -0.931 55.288 55.803 0.694 0.000 0.932 429 Q CB 2.027 31.067 28.738 0.503 0.000 1.207 429 Q HN 0.317 nan 8.270 nan 0.000 0.426 430 L N 2.956 124.455 121.223 0.460 0.000 2.455 430 L HA 0.148 4.567 4.340 0.131 0.000 0.272 430 L C -0.578 176.261 176.870 -0.051 0.000 1.174 430 L CA 0.921 55.699 54.840 -0.104 0.000 0.869 430 L CB 0.370 42.168 42.059 -0.435 0.000 1.130 430 L HN 0.643 nan 8.230 nan 0.000 0.474 431 M N 2.721 122.220 119.600 -0.169 0.000 2.368 431 M HA 0.233 4.792 4.480 0.131 0.000 0.311 431 M C 1.360 177.597 176.300 -0.105 0.000 1.168 431 M CA -0.102 55.153 55.300 -0.075 0.000 1.044 431 M CB 1.639 34.201 32.600 -0.064 0.000 1.506 431 M HN 0.750 nan 8.290 nan 0.000 0.475 432 S N -1.806 113.858 115.700 -0.061 0.000 2.562 432 S HA -0.047 4.501 4.470 0.131 0.000 0.221 432 S C 1.211 175.752 174.600 -0.099 0.000 0.975 432 S CA 0.844 59.001 58.200 -0.073 0.000 0.918 432 S CB -0.782 62.389 63.200 -0.048 0.000 0.772 432 S HN 0.876 nan 8.310 nan 0.000 0.531 433 T N -1.953 112.546 114.554 -0.093 0.000 3.040 433 T HA 0.432 4.861 4.350 0.131 0.000 0.250 433 T C 1.005 175.656 174.700 -0.080 0.000 1.058 433 T CA 0.095 62.145 62.100 -0.084 0.000 0.988 433 T CB 0.063 68.895 68.868 -0.060 0.000 0.993 433 T HN 0.393 nan 8.240 nan 0.000 0.519 434 G N 1.252 109.995 108.800 -0.095 0.000 2.563 434 G HA2 0.341 4.380 3.960 0.131 0.000 0.283 434 G HA3 0.341 4.380 3.960 0.131 0.000 0.283 434 G C 0.385 175.278 174.900 -0.012 0.000 1.309 434 G CA -0.731 44.331 45.100 -0.065 0.000 1.022 434 G HN 0.256 nan 8.290 nan 0.000 0.501 435 N N -1.308 117.422 118.700 0.051 0.000 2.331 435 N HA 0.026 4.844 4.740 0.131 0.000 0.180 435 N C 0.287 175.932 175.510 0.224 0.000 1.019 435 N CA 0.685 53.825 53.050 0.149 0.000 0.881 435 N CB 0.092 38.674 38.487 0.158 0.000 0.972 435 N HN 0.318 nan 8.380 nan 0.000 0.435 436 I N 0.942 121.582 120.570 0.118 0.000 2.418 436 I HA 0.299 4.548 4.170 0.131 0.000 0.287 436 I C -0.873 175.199 176.117 -0.075 0.000 1.008 436 I CA -0.881 60.468 61.300 0.081 0.000 1.104 436 I CB 1.478 39.517 38.000 0.064 0.000 1.264 436 I HN 0.145 nan 8.210 nan 0.000 0.438 437 N N 1.961 120.631 118.700 -0.050 0.000 3.039 437 N HA 0.242 5.061 4.740 0.131 0.000 0.257 437 N C 0.158 175.620 175.510 -0.080 0.000 1.497 437 N CA -0.689 52.283 53.050 -0.129 0.000 0.861 437 N CB 0.928 39.353 38.487 -0.104 0.000 1.479 437 N HN 0.300 nan 8.380 nan 0.000 0.547 438 S N -2.322 113.334 115.700 -0.072 0.000 2.603 438 S HA -0.094 4.455 4.470 0.131 0.000 0.229 438 S C 1.259 175.897 174.600 0.064 0.000 0.972 438 S CA 0.910 59.125 58.200 0.026 0.000 0.935 438 S CB -1.294 61.935 63.200 0.050 0.000 0.769 438 S HN 0.833 nan 8.310 nan 0.000 0.536 439 T N -0.233 114.338 114.554 0.028 0.000 3.113 439 T HA 0.105 4.534 4.350 0.131 0.000 0.256 439 T C 0.850 175.609 174.700 0.097 0.000 1.131 439 T CA 0.610 62.733 62.100 0.038 0.000 1.074 439 T CB -0.654 68.192 68.868 -0.037 0.000 0.944 439 T HN 0.605 nan 8.240 nan 0.000 0.516 440 T N -1.212 113.424 114.554 0.136 0.000 2.910 440 T HA 0.499 4.928 4.350 0.131 0.000 0.287 440 T C -0.276 174.523 174.700 0.166 0.000 1.050 440 T CA -0.736 61.455 62.100 0.151 0.000 1.011 440 T CB 1.133 70.106 68.868 0.175 0.000 1.195 440 T HN 0.014 nan 8.240 nan 0.000 0.540 441 T N 2.810 117.445 114.554 0.135 0.000 2.831 441 T HA 0.221 4.650 4.350 0.131 0.000 0.291 441 T C -0.863 173.979 174.700 0.236 0.000 0.981 441 T CA 0.067 62.244 62.100 0.129 0.000 1.174 441 T CB -0.577 68.309 68.868 0.031 0.000 0.929 441 T HN 0.543 nan 8.240 nan 0.000 0.532 442 W N 2.281 123.594 121.300 0.021 0.000 3.800 442 W HA 0.472 5.211 4.660 0.131 0.000 0.299 442 W C -0.394 176.164 176.519 0.065 0.000 1.231 442 W CA -0.557 56.805 57.345 0.028 0.000 1.232 442 W CB 1.480 30.971 29.460 0.052 0.000 1.291 442 W HN 1.003 nan 8.180 nan 0.000 0.514 443 G N 2.632 110.999 108.800 -0.721 0.000 2.323 443 G HA2 0.139 4.178 3.960 0.131 0.000 0.291 443 G HA3 0.139 4.178 3.960 0.131 0.000 0.291 443 G C -1.650 172.901 174.900 -0.581 0.000 1.278 443 G CA -0.966 43.793 45.100 -0.568 0.000 0.860 443 G HN 0.456 nan 8.290 nan 0.000 0.504 444 E N 0.246 120.255 120.200 -0.319 0.000 2.338 444 E HA 0.419 4.847 4.350 0.131 0.000 0.272 444 E C -0.092 176.447 176.600 -0.102 0.000 1.029 444 E CA -0.441 55.806 56.400 -0.255 0.000 0.872 444 E CB 0.744 30.469 29.700 0.042 0.000 1.015 444 E HN 0.462 nan 8.360 nan 0.000 0.417 445 K N 5.758 125.971 120.400 -0.312 0.000 2.253 445 K HA 0.306 4.704 4.320 0.131 0.000 0.277 445 K C -2.429 174.044 176.600 -0.211 0.000 1.053 445 K CA -2.148 53.908 56.287 -0.385 0.000 0.892 445 K CB 0.910 32.704 32.500 -1.177 0.000 1.102 445 K HN 0.308 nan 8.250 nan 0.000 0.469 446 P HA -0.039 nan 4.420 nan 0.000 0.271 446 P C -1.112 176.189 177.300 0.002 0.000 1.216 446 P CA -0.326 62.780 63.100 0.010 0.000 0.776 446 P CB 0.351 32.083 31.700 0.052 0.000 0.881 447 W N 3.297 124.537 121.300 -0.100 0.000 2.347 447 W HA 0.314 5.052 4.660 0.130 0.000 0.333 447 W C 1.242 177.724 176.519 -0.061 0.000 1.383 447 W CA 2.222 59.510 57.345 -0.095 0.000 1.283 447 W CB -0.074 29.342 29.460 -0.074 0.000 1.253 447 W HN 0.797 nan 8.180 nan 0.000 0.563 448 G N 3.224 111.677 108.800 -0.578 0.000 2.195 448 G HA2 -0.298 3.741 3.960 0.131 0.000 0.224 448 G HA3 -0.298 3.741 3.960 0.131 0.000 0.224 448 G C -0.415 174.347 174.900 -0.230 0.000 0.990 448 G CA 0.201 45.021 45.100 -0.465 0.000 0.639 448 G HN 1.083 nan 8.290 nan 0.000 0.514 449 N N -1.546 117.060 118.700 -0.157 0.000 2.853 449 N HA 0.547 5.365 4.740 0.131 0.000 0.258 449 N C -0.263 175.249 175.510 0.003 0.000 1.444 449 N CA -0.824 52.190 53.050 -0.060 0.000 0.837 449 N CB 0.230 38.716 38.487 -0.001 0.000 1.489 449 N HN -0.145 nan 8.380 nan 0.000 0.529 450 N N -0.855 117.913 118.700 0.114 0.000 2.279 450 N HA 0.101 4.919 4.740 0.131 0.000 0.226 450 N C -0.402 175.340 175.510 0.386 0.000 1.126 450 N CA 0.052 53.310 53.050 0.347 0.000 0.846 450 N CB -0.051 38.604 38.487 0.280 0.000 1.050 450 N HN 0.815 nan 8.380 nan 0.000 0.502 451 T N -2.118 112.586 114.554 0.251 0.000 2.754 451 T HA 0.409 4.838 4.350 0.131 0.000 0.286 451 T C 0.358 175.251 174.700 0.322 0.000 0.997 451 T CA -0.416 61.805 62.100 0.203 0.000 0.982 451 T CB 1.257 70.199 68.868 0.124 0.000 1.027 451 T HN -0.192 nan 8.240 nan 0.000 0.529 452 V N 2.358 122.387 119.914 0.191 0.000 2.409 452 V HA 0.335 4.534 4.120 0.131 0.000 0.290 452 V C -0.530 175.643 176.094 0.132 0.000 1.017 452 V CA -0.891 61.515 62.300 0.176 0.000 0.841 452 V CB 1.355 33.187 31.823 0.014 0.000 1.003 452 V HN 0.820 nan 8.190 nan 0.000 0.426 453 Q N 6.799 126.689 119.800 0.149 0.000 2.349 453 Q HA 0.319 4.738 4.340 0.131 0.000 0.254 453 Q C -1.727 174.431 176.000 0.264 0.000 0.980 453 Q CA -2.058 53.851 55.803 0.177 0.000 0.924 453 Q CB 2.011 30.857 28.738 0.179 0.000 1.209 453 Q HN 0.455 nan 8.270 nan 0.000 0.445 454 P HA -0.060 nan 4.420 nan 0.000 0.235 454 P C -0.099 177.406 177.300 0.343 0.000 1.177 454 P CA 0.403 63.693 63.100 0.317 0.000 0.785 454 P CB 0.409 32.231 31.700 0.204 0.000 0.885 455 R N 1.153 121.771 120.500 0.197 0.000 2.248 455 R HA 0.466 4.884 4.340 0.131 0.000 0.328 455 R C -2.485 173.633 176.300 -0.303 0.000 1.067 455 R CA -2.029 54.069 56.100 -0.002 0.000 0.924 455 R CB -0.946 29.350 30.300 -0.006 0.000 1.013 455 R HN -0.020 nan 8.270 nan 0.000 0.454 456 P HA 0.021 nan 4.420 nan 0.000 0.269 456 P C -0.750 175.967 177.300 -0.973 0.000 1.209 456 P CA -0.243 61.982 63.100 -1.458 0.000 0.776 456 P CB 1.338 32.565 31.700 -0.788 0.000 0.876 457 S N 0.029 114.970 115.700 -1.264 0.000 2.638 457 S HA 0.324 4.873 4.470 0.131 0.000 0.302 457 S C 1.212 175.627 174.600 -0.308 0.000 1.096 457 S CA -0.443 57.447 58.200 -0.517 0.000 0.953 457 S CB 0.438 63.456 63.200 -0.304 0.000 1.107 457 S HN 0.671 nan 8.310 nan 0.000 0.503 458 H N 0.636 119.634 119.070 -0.119 0.000 2.422 458 H HA -0.066 4.568 4.556 0.131 0.000 0.298 458 H C 1.762 177.150 175.328 0.100 0.000 1.098 458 H CA 2.203 58.257 56.048 0.010 0.000 1.315 458 H CB -0.996 28.777 29.762 0.018 0.000 1.382 458 H HN 0.615 nan 8.280 nan 0.000 0.523 459 T N -3.104 111.125 114.554 -0.541 0.000 2.977 459 T HA -0.179 4.250 4.350 0.131 0.000 0.271 459 T C 1.283 176.073 174.700 0.150 0.000 1.105 459 T CA 0.820 62.772 62.100 -0.248 0.000 1.116 459 T CB -0.442 68.292 68.868 -0.223 0.000 0.878 459 T HN 0.454 nan 8.240 nan 0.000 0.509 460 W N 2.126 123.390 121.300 -0.059 0.000 2.425 460 W HA 0.249 4.987 4.660 0.129 0.000 0.277 460 W C 2.373 178.891 176.519 -0.001 0.000 1.231 460 W CA -0.365 56.984 57.345 0.007 0.000 1.248 460 W CB -0.601 28.915 29.460 0.093 0.000 1.117 460 W HN 0.302 nan 8.180 nan 0.000 0.568 461 K N 0.559 121.104 120.400 0.243 0.000 2.211 461 K HA -0.161 4.237 4.320 0.131 0.000 0.204 461 K C 1.765 178.362 176.600 -0.005 0.000 1.047 461 K CA 1.049 57.401 56.287 0.109 0.000 0.935 461 K CB -0.402 32.197 32.500 0.165 0.000 0.728 461 K HN 0.159 nan 8.250 nan 0.000 0.452 462 L N 0.098 121.338 121.223 0.029 0.000 2.362 462 L HA -0.176 4.243 4.340 0.131 0.000 0.219 462 L C 2.035 178.883 176.870 -0.036 0.000 1.134 462 L CA 0.408 55.247 54.840 -0.002 0.000 0.807 462 L CB -0.197 41.865 42.059 0.005 0.000 0.927 462 L HN 0.304 nan 8.230 nan 0.000 0.447 463 C N -0.650 118.612 119.300 -0.064 0.000 2.618 463 C HA 0.147 4.686 4.460 0.131 0.000 0.264 463 C C 1.368 176.300 174.990 -0.096 0.000 1.334 463 C CA -0.523 58.442 59.018 -0.088 0.000 1.731 463 C CB -0.647 27.025 27.740 -0.114 0.000 1.852 463 C HN 0.285 nan 8.230 nan 0.000 0.566 464 M N 2.484 121.941 119.600 -0.238 0.000 2.255 464 M HA 0.261 4.820 4.480 0.131 0.000 0.336 464 M C -2.409 173.756 176.300 -0.225 0.000 1.135 464 M CA -2.690 52.302 55.300 -0.513 0.000 1.145 464 M CB -0.235 31.620 32.600 -1.241 0.000 1.473 464 M HN -0.135 nan 8.290 nan 0.000 0.462 465 P HA 0.021 nan 4.420 nan 0.000 0.276 465 P C -0.315 177.101 177.300 0.194 0.000 1.264 465 P CA -0.213 62.756 63.100 -0.219 0.000 0.769 465 P CB -0.080 31.177 31.700 -0.738 0.000 0.840 466 N N 4.111 123.006 118.700 0.325 0.000 2.315 466 N HA -0.106 4.713 4.740 0.131 0.000 0.270 466 N C 1.109 176.761 175.510 0.237 0.000 1.329 466 N CA 0.433 53.621 53.050 0.230 0.000 0.860 466 N CB 0.362 38.925 38.487 0.126 0.000 1.095 466 N HN 0.311 nan 8.380 nan 0.000 0.487 467 R N 2.812 123.456 120.500 0.239 0.000 2.189 467 R HA -0.048 4.370 4.340 0.131 0.000 0.218 467 R C 1.298 177.626 176.300 0.047 0.000 1.074 467 R CA 0.921 57.113 56.100 0.154 0.000 0.991 467 R CB 0.256 30.616 30.300 0.101 0.000 0.883 467 R HN 0.693 nan 8.270 nan 0.000 0.457 468 E N -0.200 120.006 120.200 0.011 0.000 2.072 468 E HA -0.119 4.310 4.350 0.131 0.000 0.190 468 E C 1.931 178.465 176.600 -0.110 0.000 0.982 468 E CA 1.122 57.499 56.400 -0.038 0.000 0.803 468 E CB 0.191 29.871 29.700 -0.033 0.000 0.755 468 E HN 0.088 nan 8.360 nan 0.000 0.453 469 V N 0.387 120.169 119.914 -0.220 0.000 2.379 469 V HA -0.195 4.004 4.120 0.131 0.000 0.245 469 V C 0.680 176.431 176.094 -0.573 0.000 1.044 469 V CA 1.358 63.375 62.300 -0.471 0.000 1.036 469 V CB -0.308 31.071 31.823 -0.739 0.000 0.664 469 V HN 0.231 nan 8.190 nan 0.000 0.453 470 Y N 0.290 120.595 120.300 0.008 0.000 2.793 470 Y HA 0.317 4.847 4.550 -0.034 0.000 0.374 470 Y C 1.647 177.538 175.900 -0.015 0.000 1.135 470 Y CA -0.330 57.762 58.100 -0.014 0.000 1.451 470 Y CB 0.056 38.490 38.460 -0.043 0.000 1.541 470 Y HN 0.179 nan 8.280 nan 0.000 0.546 471 S N -1.534 114.194 115.700 0.048 0.000 2.501 471 S HA 0.040 4.589 4.470 0.131 0.000 0.220 471 S C 0.856 175.469 174.600 0.022 0.000 0.997 471 S CA 0.522 58.735 58.200 0.022 0.000 0.919 471 S CB -0.205 62.991 63.200 -0.008 0.000 0.778 471 S HN 0.454 nan 8.310 nan 0.000 0.523 472 T N -0.986 113.591 114.554 0.038 0.000 2.916 472 T HA 0.679 5.108 4.350 0.131 0.000 0.292 472 T C -3.483 171.243 174.700 0.044 0.000 1.055 472 T CA -2.318 59.798 62.100 0.027 0.000 1.009 472 T CB 1.171 70.049 68.868 0.016 0.000 1.118 472 T HN -0.142 nan 8.240 nan 0.000 0.497 473 P HA 0.451 nan 4.420 nan 0.000 0.265 473 P C -0.927 176.372 177.300 -0.001 0.000 1.193 473 P CA -0.120 62.972 63.100 -0.012 0.000 0.765 473 P CB 0.301 31.979 31.700 -0.035 0.000 0.823 474 A N 2.461 125.264 122.820 -0.028 0.000 2.350 474 A HA 0.903 5.301 4.320 0.131 0.000 0.318 474 A C -0.834 176.689 177.584 -0.101 0.000 1.132 474 A CA -0.411 51.615 52.037 -0.018 0.000 0.811 474 A CB 1.561 20.604 19.000 0.071 0.000 1.313 474 A HN 0.548 nan 8.150 nan 0.000 0.454 475 A N -0.225 122.554 122.820 -0.068 0.000 2.587 475 A HA 0.817 5.216 4.320 0.131 0.000 0.293 475 A C -0.698 176.860 177.584 -0.043 0.000 1.087 475 A CA -0.435 51.543 52.037 -0.099 0.000 0.692 475 A CB 1.416 20.365 19.000 -0.085 0.000 1.291 475 A HN 0.960 nan 8.150 nan 0.000 0.407 476 T N 1.800 116.326 114.554 -0.046 0.000 2.965 476 T HA 0.436 4.865 4.350 0.131 0.000 0.306 476 T C -0.778 173.991 174.700 0.115 0.000 0.991 476 T CA 0.026 62.174 62.100 0.080 0.000 1.001 476 T CB 0.656 69.662 68.868 0.230 0.000 0.984 476 T HN 0.624 nan 8.240 nan 0.000 0.446 477 I N 3.059 123.678 120.570 0.083 0.000 2.331 477 I HA 0.594 4.843 4.170 0.131 0.000 0.292 477 I C -0.386 175.791 176.117 0.099 0.000 0.998 477 I CA 0.260 61.605 61.300 0.076 0.000 1.267 477 I CB 0.540 38.548 38.000 0.013 0.000 1.386 477 I HN 0.522 nan 8.210 nan 0.000 0.476 478 S N 6.441 122.213 115.700 0.119 0.000 2.595 478 S HA 0.480 5.029 4.470 0.131 0.000 0.281 478 S C -0.639 173.979 174.600 0.029 0.000 1.117 478 S CA -0.767 57.468 58.200 0.058 0.000 0.873 478 S CB 1.863 65.070 63.200 0.012 0.000 1.108 478 S HN 0.701 nan 8.310 nan 0.000 0.477 479 R N 0.177 120.680 120.500 0.004 0.000 2.640 479 R HA 0.172 4.590 4.340 0.131 0.000 0.270 479 R C -0.758 175.548 176.300 0.011 0.000 1.024 479 R CA 0.323 56.423 56.100 0.001 0.000 1.085 479 R CB 0.066 30.363 30.300 -0.005 0.000 0.963 479 R HN 0.646 nan 8.270 nan 0.000 0.426 480 C N 5.200 124.515 119.300 0.024 0.000 2.801 480 C HA 0.479 5.018 4.460 0.131 0.000 0.296 480 C C 0.495 175.511 174.990 0.044 0.000 1.054 480 C CA -0.330 58.723 59.018 0.058 0.000 1.442 480 C CB -0.392 27.420 27.740 0.120 0.000 1.860 480 C HN 0.980 nan 8.230 nan 0.000 0.459 481 G N 4.910 113.728 108.800 0.028 0.000 2.353 481 G HA2 0.415 4.453 3.960 0.131 0.000 0.239 481 G HA3 0.415 4.453 3.960 0.131 0.000 0.239 481 G C -0.543 174.372 174.900 0.024 0.000 1.295 481 G CA -0.050 45.063 45.100 0.023 0.000 0.884 481 G HN 0.839 nan 8.290 nan 0.000 0.537 482 L N 2.017 123.260 121.223 0.034 0.000 2.322 482 L HA 0.298 4.717 4.340 0.131 0.000 0.281 482 L C 0.415 177.303 176.870 0.029 0.000 1.014 482 L CA -0.719 54.142 54.840 0.034 0.000 0.815 482 L CB 1.787 43.904 42.059 0.097 0.000 1.247 482 L HN 0.631 nan 8.230 nan 0.000 0.421 483 D N 1.142 121.549 120.400 0.012 0.000 2.751 483 D HA -0.186 4.532 4.640 0.131 0.000 0.233 483 D C 1.147 177.453 176.300 0.010 0.000 1.149 483 D CA 1.054 55.062 54.000 0.013 0.000 0.682 483 D CB -0.283 40.536 40.800 0.032 0.000 1.068 483 D HN 0.613 nan 8.370 nan 0.000 0.429 484 S N -0.964 114.739 115.700 0.004 0.000 2.382 484 S HA -0.097 4.452 4.470 0.131 0.000 0.228 484 S C 2.138 176.739 174.600 0.001 0.000 1.027 484 S CA 1.049 59.251 58.200 0.004 0.000 0.991 484 S CB 0.024 63.225 63.200 0.001 0.000 0.823 484 S HN 0.544 nan 8.310 nan 0.000 0.469 485 I N 1.721 122.288 120.570 -0.004 0.000 2.142 485 I HA -0.199 4.050 4.170 0.131 0.000 0.240 485 I C 2.756 178.872 176.117 -0.002 0.000 1.078 485 I CA 1.180 62.477 61.300 -0.006 0.000 1.343 485 I CB -0.557 37.437 38.000 -0.011 0.000 1.046 485 I HN 0.267 nan 8.210 nan 0.000 0.405 486 A N 0.642 123.462 122.820 0.001 0.000 1.902 486 A HA -0.155 4.244 4.320 0.131 0.000 0.217 486 A C 2.202 179.790 177.584 0.008 0.000 1.181 486 A CA 2.041 54.081 52.037 0.004 0.000 0.623 486 A CB -0.962 18.043 19.000 0.007 0.000 0.818 486 A HN 0.399 nan 8.150 nan 0.000 0.443 487 V N -3.419 116.502 119.914 0.011 0.000 3.633 487 V HA 0.210 4.408 4.120 0.131 0.000 0.283 487 V C 0.434 176.535 176.094 0.011 0.000 1.305 487 V CA 0.876 63.185 62.300 0.014 0.000 1.153 487 V CB -0.730 31.106 31.823 0.022 0.000 0.950 487 V HN 0.492 nan 8.190 nan 0.000 0.432 488 D N 1.421 121.825 120.400 0.007 0.000 2.708 488 D HA -0.147 4.572 4.640 0.131 0.000 0.236 488 D C 1.311 177.614 176.300 0.006 0.000 1.146 488 D CA 1.491 55.494 54.000 0.005 0.000 0.662 488 D CB -1.448 39.354 40.800 0.004 0.000 1.059 488 D HN 1.498 nan 8.370 nan 0.000 0.428 489 G N -1.251 107.553 108.800 0.007 0.000 2.225 489 G HA2 -0.099 3.940 3.960 0.131 0.000 0.267 489 G HA3 -0.099 3.940 3.960 0.131 0.000 0.267 489 G C 0.589 175.495 174.900 0.010 0.000 1.024 489 G CA 0.756 45.861 45.100 0.007 0.000 0.784 489 G HN 1.464 nan 8.290 nan 0.000 0.507 490 A N 0.063 122.891 122.820 0.013 0.000 2.567 490 A HA 0.492 4.890 4.320 0.131 0.000 0.240 490 A C 0.162 177.756 177.584 0.016 0.000 1.053 490 A CA 0.285 52.331 52.037 0.014 0.000 0.755 490 A CB 0.352 19.362 19.000 0.017 0.000 0.978 490 A HN 0.207 nan 8.150 nan 0.000 0.507 491 P HA -0.157 nan 4.420 nan 0.000 0.216 491 P C 1.292 178.602 177.300 0.017 0.000 1.150 491 P CA 1.915 65.023 63.100 0.013 0.000 0.843 491 P CB 0.050 31.757 31.700 0.011 0.000 0.787 492 S N -1.896 113.816 115.700 0.021 0.000 2.710 492 S HA 0.127 4.676 4.470 0.131 0.000 0.224 492 S C 1.143 175.765 174.600 0.036 0.000 0.948 492 S CA -0.134 58.082 58.200 0.027 0.000 0.949 492 S CB -0.539 62.677 63.200 0.027 0.000 0.778 492 S HN -0.042 nan 8.310 nan 0.000 0.498 493 R N 1.028 121.549 120.500 0.035 0.000 2.613 493 R HA 0.434 4.853 4.340 0.131 0.000 0.361 493 R C -0.541 175.786 176.300 0.045 0.000 1.072 493 R CA -0.119 56.008 56.100 0.046 0.000 1.089 493 R CB 0.118 30.443 30.300 0.042 0.000 1.343 493 R HN 0.289 nan 8.270 nan 0.000 0.571 494 S N 1.031 116.749 115.700 0.031 0.000 2.537 494 S HA 0.640 5.189 4.470 0.131 0.000 0.301 494 S C 0.543 175.141 174.600 -0.004 0.000 1.092 494 S CA -0.754 57.458 58.200 0.019 0.000 1.048 494 S CB 1.894 65.100 63.200 0.010 0.000 1.053 494 S HN 0.287 nan 8.310 nan 0.000 0.501 495 I N -0.924 119.626 120.570 -0.033 0.000 3.709 495 I HA 0.731 4.980 4.170 0.131 0.000 0.274 495 I C -1.066 175.000 176.117 -0.085 0.000 1.240 495 I CA -1.015 60.206 61.300 -0.132 0.000 1.076 495 I CB 1.033 38.812 38.000 -0.368 0.000 1.389 495 I HN 0.255 nan 8.210 nan 0.000 0.529 496 D N 0.530 120.855 120.400 -0.125 0.000 2.340 496 D HA 0.431 5.150 4.640 0.131 0.000 0.240 496 D C -1.568 174.683 176.300 -0.082 0.000 1.001 496 D CA -0.094 53.865 54.000 -0.068 0.000 0.888 496 D CB 2.248 43.010 40.800 -0.063 0.000 1.310 496 D HN 0.659 nan 8.370 nan 0.000 0.474 497 C N 2.803 122.080 119.300 -0.039 0.000 2.346 497 C HA 0.642 5.181 4.460 0.131 0.000 0.326 497 C C -0.439 174.541 174.990 -0.017 0.000 1.224 497 C CA -0.699 58.228 59.018 -0.152 0.000 1.408 497 C CB -0.325 27.355 27.740 -0.099 0.000 2.089 497 C HN 0.651 nan 8.230 nan 0.000 0.456 498 M N 6.586 126.086 119.600 -0.167 0.000 2.129 498 M HA 0.523 5.082 4.480 0.131 0.000 0.348 498 M C -1.001 175.084 176.300 -0.358 0.000 1.116 498 M CA -0.589 54.619 55.300 -0.153 0.000 1.022 498 M CB 0.967 33.482 32.600 -0.141 0.000 1.599 498 M HN 0.779 nan 8.290 nan 0.000 0.449 499 L N 7.093 127.958 121.223 -0.596 0.000 2.319 499 L HA 0.533 4.952 4.340 0.131 0.000 0.280 499 L C -1.258 175.296 176.870 -0.525 0.000 1.099 499 L CA 0.223 54.531 54.840 -0.887 0.000 0.828 499 L CB 0.590 41.716 42.059 -1.556 0.000 1.150 499 L HN 0.686 nan 8.230 nan 0.000 0.442 500 I N 6.327 126.621 120.570 -0.459 0.000 2.404 500 I HA 0.376 4.625 4.170 0.131 0.000 0.293 500 I C -0.514 175.394 176.117 -0.348 0.000 0.992 500 I CA -0.495 60.615 61.300 -0.317 0.000 1.149 500 I CB 1.588 39.456 38.000 -0.220 0.000 1.315 500 I HN 0.487 nan 8.210 nan 0.000 0.446 501 I N 6.354 126.725 120.570 -0.332 0.000 2.339 501 I HA 0.295 4.544 4.170 0.131 0.000 0.290 501 I C -0.089 175.884 176.117 -0.240 0.000 0.994 501 I CA -0.428 60.632 61.300 -0.399 0.000 1.191 501 I CB 1.021 38.621 38.000 -0.666 0.000 1.343 501 I HN 0.637 nan 8.210 nan 0.000 0.458 502 N N 3.342 121.941 118.700 -0.167 0.000 2.754 502 N HA -0.203 4.616 4.740 0.131 0.000 0.248 502 N C 0.070 175.545 175.510 -0.059 0.000 1.093 502 N CA 0.723 53.732 53.050 -0.067 0.000 0.699 502 N CB -0.973 37.506 38.487 -0.013 0.000 1.016 502 N HN 0.658 nan 8.380 nan 0.000 0.552 503 K N 1.562 121.916 120.400 -0.078 0.000 2.484 503 K HA 0.065 4.464 4.320 0.131 0.000 0.280 503 K C -2.062 174.512 176.600 -0.044 0.000 1.013 503 K CA -0.739 55.512 56.287 -0.060 0.000 1.029 503 K CB 0.583 33.042 32.500 -0.069 0.000 0.902 503 K HN -0.008 nan 8.250 nan 0.000 0.481 504 P HA 0.067 nan 4.420 nan 0.000 0.271 504 P C -1.421 175.861 177.300 -0.031 0.000 1.220 504 P CA 0.146 63.225 63.100 -0.035 0.000 0.768 504 P CB 0.838 32.519 31.700 -0.032 0.000 0.848 505 K N 2.168 122.549 120.400 -0.031 0.000 2.535 505 K HA 0.482 4.881 4.320 0.131 0.000 0.251 505 K C 0.638 177.221 176.600 -0.029 0.000 0.942 505 K CA -0.176 56.094 56.287 -0.028 0.000 0.798 505 K CB 1.349 33.832 32.500 -0.027 0.000 1.267 505 K HN 0.638 nan 8.250 nan 0.000 0.434 506 G N 1.635 110.419 108.800 -0.025 0.000 2.685 506 G HA2 -0.361 3.678 3.960 0.131 0.000 0.329 506 G HA3 -0.361 3.678 3.960 0.131 0.000 0.329 506 G C 0.493 175.377 174.900 -0.026 0.000 1.271 506 G CA 0.841 45.926 45.100 -0.024 0.000 1.003 506 G HN 1.198 nan 8.290 nan 0.000 0.549 507 V N -1.721 118.179 119.914 -0.024 0.000 3.121 507 V HA 0.778 4.977 4.120 0.131 0.000 0.344 507 V C 1.118 177.194 176.094 -0.030 0.000 1.390 507 V CA 0.663 62.947 62.300 -0.026 0.000 1.177 507 V CB -0.189 31.625 31.823 -0.016 0.000 1.163 507 V HN 2.063 nan 8.190 nan 0.000 0.484 508 A N 0.531 123.334 122.820 -0.029 0.000 2.462 508 A HA 0.488 4.887 4.320 0.131 0.000 0.243 508 A C 1.271 178.812 177.584 -0.072 0.000 1.076 508 A CA 0.802 52.828 52.037 -0.019 0.000 0.773 508 A CB 0.361 19.359 19.000 -0.003 0.000 1.010 508 A HN 0.476 nan 8.150 nan 0.000 0.493 509 T N 1.032 115.517 114.554 -0.114 0.000 2.976 509 T HA 0.150 4.579 4.350 0.131 0.000 0.257 509 T C -0.341 174.042 174.700 -0.528 0.000 1.051 509 T CA 1.422 63.302 62.100 -0.367 0.000 1.141 509 T CB -0.230 68.319 68.868 -0.531 0.000 0.881 509 T HN 0.586 nan 8.240 nan 0.000 0.461 510 Y N 1.051 121.397 120.300 0.076 0.000 2.512 510 Y HA 0.563 5.180 4.550 0.112 0.000 0.348 510 Y C 0.176 176.164 175.900 0.146 0.000 0.990 510 Y CA -1.523 56.621 58.100 0.074 0.000 1.033 510 Y CB 1.771 40.262 38.460 0.051 0.000 1.259 510 Y HN -0.085 nan 8.280 nan 0.000 0.461 511 T N 0.214 114.894 114.554 0.209 0.000 2.909 511 T HA 0.822 5.250 4.350 0.131 0.000 0.299 511 T C -1.414 173.301 174.700 0.025 0.000 1.073 511 T CA -0.868 61.316 62.100 0.139 0.000 0.999 511 T CB 1.287 70.165 68.868 0.016 0.000 1.098 511 T HN 0.551 nan 8.240 nan 0.000 0.477 512 L N 1.955 123.197 121.223 0.031 0.000 2.381 512 L HA 0.635 5.053 4.340 0.131 0.000 0.274 512 L C -0.378 176.345 176.870 -0.244 0.000 0.988 512 L CA -0.769 53.965 54.840 -0.177 0.000 0.824 512 L CB 2.460 44.451 42.059 -0.113 0.000 1.263 512 L HN 0.818 nan 8.230 nan 0.000 0.410 513 T N 2.439 116.765 114.554 -0.380 0.000 2.812 513 T HA 0.535 4.964 4.350 0.131 0.000 0.282 513 T C -0.624 173.768 174.700 -0.512 0.000 0.990 513 T CA -0.323 61.602 62.100 -0.290 0.000 0.960 513 T CB 0.789 69.552 68.868 -0.175 0.000 0.948 513 T HN 0.082 nan 8.240 nan 0.000 0.438 514 F N 2.697 122.557 119.950 -0.150 0.000 2.371 514 F HA 0.481 5.097 4.527 0.148 0.000 0.363 514 F C 0.867 176.395 175.800 -0.454 0.000 1.122 514 F CA -0.925 56.866 58.000 -0.348 0.000 1.129 514 F CB 0.797 39.649 39.000 -0.247 0.000 1.173 514 F HN 0.235 nan 8.300 nan 0.000 0.489 515 R N 3.964 124.221 120.500 -0.406 0.000 2.295 515 R HA 0.509 4.928 4.340 0.131 0.000 0.324 515 R C -1.558 174.403 176.300 -0.564 0.000 0.968 515 R CA -0.539 55.359 56.100 -0.337 0.000 0.837 515 R CB 0.571 30.755 30.300 -0.194 0.000 1.133 515 R HN 0.412 nan 8.270 nan 0.000 0.450 516 F N 6.009 125.747 119.950 -0.354 0.000 2.410 516 F HA 0.392 5.002 4.527 0.138 0.000 0.349 516 F C -0.467 175.171 175.800 -0.271 0.000 1.117 516 F CA -0.581 57.181 58.000 -0.396 0.000 1.104 516 F CB 0.997 39.625 39.000 -0.620 0.000 1.122 516 F HN 0.229 nan 8.300 nan 0.000 0.483 517 L N 2.210 123.320 121.223 -0.188 0.000 2.359 517 L HA 0.520 4.938 4.340 0.131 0.000 0.256 517 L C -0.263 176.477 176.870 -0.217 0.000 1.026 517 L CA -1.210 53.569 54.840 -0.101 0.000 0.828 517 L CB 1.315 43.331 42.059 -0.071 0.000 1.406 517 L HN 0.482 nan 8.230 nan 0.000 0.413 518 N N 0.265 118.941 118.700 -0.040 0.000 2.758 518 N HA -0.222 4.597 4.740 0.131 0.000 0.248 518 N C 0.501 175.976 175.510 -0.058 0.000 1.076 518 N CA 0.689 53.724 53.050 -0.025 0.000 0.696 518 N CB -1.314 37.146 38.487 -0.044 0.000 0.979 518 N HN 0.671 nan 8.380 nan 0.000 0.550 519 F N 1.171 121.153 119.950 0.052 0.000 2.333 519 F HA -0.146 4.460 4.527 0.131 0.000 0.300 519 F C 2.180 178.008 175.800 0.046 0.000 1.083 519 F CA 1.390 59.426 58.000 0.060 0.000 1.395 519 F CB -0.184 38.851 39.000 0.058 0.000 1.056 519 F HN 0.296 nan 8.300 nan 0.000 0.529 520 N N 1.055 119.870 118.700 0.193 0.000 2.519 520 N HA -0.179 4.640 4.740 0.131 0.000 0.186 520 N C 1.335 176.890 175.510 0.076 0.000 1.062 520 N CA 0.925 54.044 53.050 0.115 0.000 0.910 520 N CB -0.775 37.764 38.487 0.087 0.000 0.958 520 N HN 0.265 nan 8.380 nan 0.000 0.445 521 R N -0.287 120.249 120.500 0.059 0.000 2.189 521 R HA 0.147 4.565 4.340 0.131 0.000 0.223 521 R C 0.317 176.645 176.300 0.047 0.000 1.092 521 R CA 0.194 56.316 56.100 0.037 0.000 0.989 521 R CB -0.182 30.125 30.300 0.011 0.000 0.876 521 R HN 0.264 nan 8.270 nan 0.000 0.457 522 L N 1.063 122.330 121.223 0.073 0.000 2.426 522 L HA 0.010 4.429 4.340 0.131 0.000 0.271 522 L C 1.582 178.491 176.870 0.066 0.000 1.169 522 L CA -0.150 54.737 54.840 0.080 0.000 0.836 522 L CB 1.356 43.490 42.059 0.124 0.000 1.112 522 L HN 0.121 nan 8.230 nan 0.000 0.465 523 S N 0.224 115.957 115.700 0.054 0.000 2.489 523 S HA 0.250 4.799 4.470 0.131 0.000 0.228 523 S C 0.665 175.292 174.600 0.044 0.000 0.995 523 S CA 0.206 58.432 58.200 0.043 0.000 0.934 523 S CB 0.116 63.336 63.200 0.034 0.000 0.771 523 S HN 0.922 nan 8.310 nan 0.000 0.522 524 G N -0.513 108.320 108.800 0.055 0.000 2.340 524 G HA2 0.477 4.516 3.960 0.131 0.000 0.299 524 G HA3 0.477 4.516 3.960 0.131 0.000 0.299 524 G C -0.401 174.536 174.900 0.063 0.000 1.291 524 G CA -0.481 44.648 45.100 0.050 0.000 0.841 524 G HN 0.509 nan 8.290 nan 0.000 0.500 525 G N -0.560 108.270 108.800 0.050 0.000 2.353 525 G HA2 0.506 4.545 3.960 0.131 0.000 0.239 525 G HA3 0.506 4.545 3.960 0.131 0.000 0.239 525 G C -0.208 174.734 174.900 0.070 0.000 1.295 525 G CA 0.994 46.127 45.100 0.055 0.000 0.884 525 G HN 0.868 nan 8.290 nan 0.000 0.537 526 T N 2.248 116.861 114.554 0.100 0.000 2.993 526 T HA 0.304 4.733 4.350 0.131 0.000 0.312 526 T C 0.140 174.925 174.700 0.143 0.000 1.115 526 T CA -0.615 61.552 62.100 0.113 0.000 1.027 526 T CB 1.454 70.401 68.868 0.132 0.000 1.116 526 T HN 0.426 nan 8.240 nan 0.000 0.464 527 L N 2.528 123.821 121.223 0.117 0.000 2.499 527 L HA 0.192 4.611 4.340 0.131 0.000 0.273 527 L C 0.226 177.217 176.870 0.202 0.000 1.195 527 L CA -0.219 54.701 54.840 0.134 0.000 0.882 527 L CB 0.052 42.160 42.059 0.081 0.000 1.133 527 L HN 0.634 nan 8.230 nan 0.000 0.483 528 F N 5.175 125.179 119.950 0.091 0.000 2.659 528 F HA 0.134 4.739 4.527 0.129 0.000 0.360 528 F C 0.574 176.430 175.800 0.094 0.000 1.218 528 F CA -0.281 57.787 58.000 0.114 0.000 1.317 528 F CB -0.302 38.785 39.000 0.145 0.000 1.697 528 F HN 0.299 nan 8.300 nan 0.000 0.637 529 K N 3.723 124.055 120.400 -0.113 0.000 2.530 529 K HA 0.218 4.617 4.320 0.131 0.000 0.230 529 K C -0.088 176.415 176.600 -0.162 0.000 1.002 529 K CA -0.429 55.775 56.287 -0.137 0.000 1.014 529 K CB 0.498 32.974 32.500 -0.039 0.000 1.286 529 K HN 0.475 nan 8.250 nan 0.000 0.480 530 T N 0.426 114.837 114.554 -0.239 0.000 2.868 530 T HA 0.154 4.582 4.350 0.131 0.000 0.292 530 T C 0.327 175.012 174.700 -0.024 0.000 1.028 530 T CA -0.628 61.401 62.100 -0.118 0.000 1.059 530 T CB 0.809 69.672 68.868 -0.007 0.000 0.991 530 T HN 0.367 nan 8.240 nan 0.000 0.531 531 D N 0.722 121.128 120.400 0.010 0.000 2.346 531 D HA 0.127 4.846 4.640 0.131 0.000 0.236 531 D C 0.110 176.434 176.300 0.039 0.000 1.259 531 D CA -0.336 53.673 54.000 0.015 0.000 0.898 531 D CB 0.298 41.107 40.800 0.015 0.000 1.178 531 D HN 0.441 nan 8.370 nan 0.000 0.457 532 V N 1.942 121.867 119.914 0.020 0.000 2.446 532 V HA 0.064 4.263 4.120 0.131 0.000 0.276 532 V C 0.418 176.532 176.094 0.034 0.000 1.030 532 V CA -0.047 62.276 62.300 0.038 0.000 1.033 532 V CB -0.162 31.672 31.823 0.018 0.000 0.993 532 V HN 0.204 nan 8.190 nan 0.000 0.477 533 L N 5.176 126.443 121.223 0.074 0.000 2.309 533 L HA 0.619 5.038 4.340 0.131 0.000 0.282 533 L C 0.179 177.008 176.870 -0.068 0.000 1.036 533 L CA -0.190 54.645 54.840 -0.009 0.000 0.806 533 L CB 1.771 43.928 42.059 0.163 0.000 1.220 533 L HN 0.546 nan 8.230 nan 0.000 0.429 534 T N 2.209 116.580 114.554 -0.306 0.000 2.848 534 T HA 0.691 5.120 4.350 0.131 0.000 0.285 534 T C -0.845 173.568 174.700 -0.480 0.000 0.995 534 T CA -0.385 61.590 62.100 -0.209 0.000 0.970 534 T CB 1.203 70.012 68.868 -0.098 0.000 0.976 534 T HN 0.140 nan 8.240 nan 0.000 0.441 535 F N 0.561 120.569 119.950 0.096 0.000 2.620 535 F HA 0.740 5.351 4.527 0.141 0.000 0.320 535 F C 0.432 176.246 175.800 0.024 0.000 1.069 535 F CA -0.827 57.218 58.000 0.074 0.000 0.953 535 F CB 2.494 41.556 39.000 0.103 0.000 1.322 535 F HN 0.347 nan 8.300 nan 0.000 0.479 536 T N 0.988 115.677 114.554 0.225 0.000 2.912 536 T HA 0.615 5.044 4.350 0.131 0.000 0.299 536 T C -1.790 172.992 174.700 0.138 0.000 1.052 536 T CA -0.757 61.381 62.100 0.063 0.000 0.996 536 T CB 1.669 70.567 68.868 0.049 0.000 1.070 536 T HN 0.532 nan 8.240 nan 0.000 0.465 537 Y N -0.901 119.439 120.300 0.066 0.000 2.638 537 Y HA 0.763 5.408 4.550 0.160 0.000 0.335 537 Y C -1.068 174.931 175.900 0.166 0.000 1.155 537 Y CA -1.666 56.495 58.100 0.102 0.000 1.046 537 Y CB 0.213 38.592 38.460 -0.135 0.000 1.303 537 Y HN 0.340 nan 8.280 nan 0.000 0.460 538 V N 2.806 123.063 119.914 0.571 0.000 2.521 538 V HA 0.437 4.636 4.120 0.131 0.000 0.286 538 V C 0.997 177.331 176.094 0.399 0.000 1.034 538 V CA 0.368 62.874 62.300 0.343 0.000 1.045 538 V CB 0.398 32.333 31.823 0.187 0.000 0.974 538 V HN 1.045 nan 8.190 nan 0.000 0.480 539 G N 3.223 112.139 108.800 0.194 0.000 2.527 539 G HA2 0.346 4.385 3.960 0.131 0.000 0.248 539 G HA3 0.346 4.385 3.960 0.131 0.000 0.248 539 G C -0.112 174.856 174.900 0.114 0.000 1.231 539 G CA -0.223 44.967 45.100 0.150 0.000 0.838 539 G HN 0.768 nan 8.290 nan 0.000 0.570 540 E N 0.359 120.600 120.200 0.068 0.000 2.408 540 E HA 0.051 4.480 4.350 0.131 0.000 0.259 540 E C 0.368 176.998 176.600 0.050 0.000 1.110 540 E CA -0.275 56.155 56.400 0.049 0.000 0.929 540 E CB 0.386 30.067 29.700 -0.031 0.000 0.971 540 E HN 0.410 nan 8.360 nan 0.000 0.438 541 N N 2.622 121.360 118.700 0.065 0.000 2.524 541 N HA 0.071 4.889 4.740 0.131 0.000 0.283 541 N C -0.142 175.416 175.510 0.080 0.000 1.142 541 N CA -0.402 52.686 53.050 0.062 0.000 0.984 541 N CB 1.024 39.545 38.487 0.056 0.000 1.155 541 N HN 0.511 nan 8.380 nan 0.000 0.467 542 Q N 0.000 119.851 119.800 0.084 0.000 2.315 542 Q HA 0.000 4.419 4.340 0.131 0.000 0.214 542 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 542 Q CB 0.000 28.818 28.738 0.133 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481