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 2w9l_1_C 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 0.000 177.583 177.584 -0.002 0.000 1.274 361 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 361 A CB 0.000 19.002 19.000 0.004 0.000 0.831 362 P HA 0.778 nan 4.420 nan 0.000 0.278 362 P C -0.802 176.488 177.300 -0.017 0.000 1.266 362 P CA -0.464 62.624 63.100 -0.019 0.000 0.807 362 P CB 1.410 33.093 31.700 -0.028 0.000 1.094 363 I N -0.787 119.762 120.570 -0.035 0.000 2.753 363 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 363 I C -1.780 174.265 176.117 -0.121 0.000 1.425 363 I CA -0.208 61.060 61.300 -0.053 0.000 1.039 363 I CB 2.355 40.353 38.000 -0.004 0.000 1.349 363 I HN 0.288 nan 8.210 nan 0.000 0.430 364 T N 7.767 122.204 114.554 -0.195 0.000 2.809 364 T HA 0.581 4.930 4.350 -0.000 0.000 0.284 364 T C -0.401 174.051 174.700 -0.414 0.000 0.992 364 T CA -0.372 61.551 62.100 -0.295 0.000 0.957 364 T CB 1.300 69.934 68.868 -0.391 0.000 0.942 364 T HN 0.344 nan 8.240 nan 0.000 0.439 365 L N 4.868 125.829 121.223 -0.436 0.000 2.309 365 L HA 0.801 5.140 4.340 -0.000 0.000 0.282 365 L C -0.570 175.909 176.870 -0.652 0.000 1.036 365 L CA -0.849 53.573 54.840 -0.696 0.000 0.806 365 L CB 1.145 42.766 42.059 -0.729 0.000 1.220 365 L HN 0.692 nan 8.230 nan 0.000 0.429 366 W N 1.150 121.736 121.300 -1.190 0.000 2.937 366 W HA 0.326 4.986 4.660 -0.000 0.000 0.360 366 W C 0.163 176.308 176.519 -0.623 0.000 1.215 366 W CA -0.710 56.131 57.345 -0.840 0.000 1.183 366 W CB 0.452 29.634 29.460 -0.465 0.000 1.458 366 W HN 0.467 nan 8.180 nan 0.000 0.574 367 T N -0.437 113.961 114.554 -0.260 0.000 3.088 367 T HA 0.434 4.784 4.350 -0.000 0.000 0.259 367 T C 1.040 175.378 174.700 -0.602 0.000 1.122 367 T CA 1.076 63.056 62.100 -0.200 0.000 1.095 367 T CB -0.617 68.192 68.868 -0.098 0.000 0.930 367 T HN 2.005 nan 8.240 nan 0.000 0.508 368 G N 2.303 110.217 108.800 -1.477 0.000 2.746 368 G HA2 0.014 3.974 3.960 -0.000 0.000 0.685 368 G HA3 0.014 3.974 3.960 -0.000 0.000 0.685 368 G C -3.076 171.322 174.900 -0.837 0.000 1.350 368 G CA -0.664 43.436 45.100 -1.667 0.000 0.837 368 G HN 0.428 nan 8.290 nan 0.000 0.564 369 P HA 0.446 nan 4.420 nan 0.000 0.276 369 P C 0.818 178.031 177.300 -0.145 0.000 1.252 369 P CA 1.312 64.286 63.100 -0.210 0.000 0.802 369 P CB 0.681 32.297 31.700 -0.139 0.000 1.035 370 G N 1.473 110.208 108.800 -0.108 0.000 2.372 370 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.290 370 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.290 370 G C -1.973 172.893 174.900 -0.057 0.000 0.965 370 G CA -0.538 44.514 45.100 -0.080 0.000 1.263 370 G HN 0.547 nan 8.290 nan 0.000 0.498 371 P HA 0.364 nan 4.420 nan 0.000 0.272 371 P C 0.592 177.881 177.300 -0.018 0.000 1.223 371 P CA -0.204 62.885 63.100 -0.018 0.000 0.784 371 P CB 0.936 32.651 31.700 0.025 0.000 0.923 372 S N 1.174 116.867 115.700 -0.012 0.000 2.608 372 S HA 0.223 4.692 4.470 -0.000 0.000 0.261 372 S C 0.834 175.430 174.600 -0.007 0.000 1.314 372 S CA -0.645 57.551 58.200 -0.007 0.000 0.992 372 S CB -0.053 63.152 63.200 0.008 0.000 0.935 372 S HN 0.327 nan 8.310 nan 0.000 0.564 373 I N 2.927 123.483 120.570 -0.024 0.000 2.576 373 I HA 0.018 4.188 4.170 -0.000 0.000 0.288 373 I C 0.589 176.675 176.117 -0.052 0.000 1.126 373 I CA -0.114 61.156 61.300 -0.050 0.000 1.362 373 I CB -0.428 37.518 38.000 -0.090 0.000 1.419 373 I HN 0.633 nan 8.210 nan 0.000 0.533 374 N N 3.972 122.670 118.700 -0.003 0.000 2.184 374 N HA 0.143 4.883 4.740 -0.000 0.000 0.234 374 N C -0.003 175.607 175.510 0.168 0.000 1.282 374 N CA -0.314 52.790 53.050 0.089 0.000 0.877 374 N CB 0.843 39.384 38.487 0.089 0.000 1.184 374 N HN 0.447 nan 8.380 nan 0.000 0.510 375 G N 0.187 109.041 108.800 0.089 0.000 2.502 375 G HA2 0.568 4.528 3.960 -0.000 0.000 0.311 375 G HA3 0.568 4.528 3.960 -0.000 0.000 0.311 375 G C -1.419 173.511 174.900 0.050 0.000 1.270 375 G CA -0.551 44.646 45.100 0.161 0.000 0.948 375 G HN 0.127 nan 8.290 nan 0.000 0.487 376 F N 2.188 122.125 119.950 -0.023 0.000 2.405 376 F HA 0.488 5.014 4.527 -0.000 0.000 0.355 376 F C 0.594 176.341 175.800 -0.088 0.000 1.121 376 F CA -0.581 57.385 58.000 -0.058 0.000 1.112 376 F CB 1.713 40.693 39.000 -0.034 0.000 1.126 376 F HN 0.131 nan 8.300 nan 0.000 0.481 377 I N 4.218 124.744 120.570 -0.073 0.000 2.378 377 I HA 0.226 4.395 4.170 -0.000 0.000 0.291 377 I C -0.329 175.767 176.117 -0.035 0.000 0.992 377 I CA -0.908 60.321 61.300 -0.118 0.000 1.154 377 I CB 1.348 39.090 38.000 -0.430 0.000 1.315 377 I HN 0.620 nan 8.210 nan 0.000 0.448 378 N N 5.281 123.995 118.700 0.024 0.000 2.725 378 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 378 N C -0.359 175.195 175.510 0.074 0.000 1.031 378 N CA 1.110 54.184 53.050 0.041 0.000 0.720 378 N CB -0.917 37.584 38.487 0.023 0.000 0.930 378 N HN 0.835 nan 8.380 nan 0.000 0.543 379 D N -2.825 117.664 120.400 0.149 0.000 3.059 379 D HA -0.154 4.486 4.640 -0.000 0.000 0.220 379 D C -0.500 175.960 176.300 0.267 0.000 1.169 379 D CA 1.638 55.787 54.000 0.249 0.000 0.902 379 D CB -1.415 39.462 40.800 0.128 0.000 1.116 379 D HN 0.461 nan 8.370 nan 0.000 0.417 380 T N 1.229 115.837 114.554 0.090 0.000 2.812 380 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 380 T C -2.534 171.895 174.700 -0.452 0.000 0.990 380 T CA -1.282 60.743 62.100 -0.126 0.000 0.960 380 T CB 2.850 71.668 68.868 -0.084 0.000 0.948 380 T HN -0.163 nan 8.240 nan 0.000 0.438 381 P HA 0.182 nan 4.420 nan 0.000 0.271 381 P C 0.604 177.649 177.300 -0.425 0.000 1.233 381 P CA -0.231 62.297 63.100 -0.954 0.000 0.764 381 P CB 0.864 31.963 31.700 -1.002 0.000 0.825 382 V N 1.305 121.016 119.914 -0.337 0.000 3.426 382 V HA 0.310 4.429 4.120 -0.000 0.000 0.271 382 V C 0.417 176.425 176.094 -0.142 0.000 1.530 382 V CA 0.241 62.411 62.300 -0.216 0.000 1.021 382 V CB 0.188 31.845 31.823 -0.276 0.000 0.824 382 V HN 0.166 nan 8.190 nan 0.000 0.432 383 I N 1.709 122.201 120.570 -0.131 0.000 2.474 383 I HA 0.544 4.714 4.170 -0.000 0.000 0.294 383 I C -0.018 176.114 176.117 0.025 0.000 1.005 383 I CA -0.575 60.724 61.300 -0.002 0.000 1.113 383 I CB 1.743 39.790 38.000 0.078 0.000 1.289 383 I HN 0.170 nan 8.210 nan 0.000 0.436 384 R N 4.582 125.101 120.500 0.031 0.000 2.230 384 R HA 0.438 4.777 4.340 -0.000 0.000 0.337 384 R C -1.196 175.116 176.300 0.020 0.000 1.063 384 R CA -0.284 55.824 56.100 0.014 0.000 0.935 384 R CB 0.396 30.690 30.300 -0.009 0.000 1.121 384 R HN 0.667 nan 8.270 nan 0.000 0.486 385 C N 5.401 124.713 119.300 0.019 0.000 2.255 385 C HA 0.312 4.772 4.460 -0.000 0.000 0.326 385 C C -0.126 174.770 174.990 -0.157 0.000 1.258 385 C CA -1.144 57.808 59.018 -0.110 0.000 1.676 385 C CB -0.642 27.118 27.740 0.035 0.000 2.314 385 C HN 0.674 nan 8.230 nan 0.000 0.509 386 F N 4.926 124.633 119.950 -0.405 0.000 2.411 386 F HA 0.733 5.260 4.527 -0.000 0.000 0.355 386 F C -0.277 175.346 175.800 -0.294 0.000 1.117 386 F CA -0.731 57.105 58.000 -0.274 0.000 1.139 386 F CB 0.160 39.020 39.000 -0.234 0.000 1.120 386 F HN 0.486 nan 8.300 nan 0.000 0.493 387 I N 6.814 126.951 120.570 -0.722 0.000 2.569 387 I HA 0.282 4.451 4.170 -0.000 0.000 0.290 387 I C -1.417 174.529 176.117 -0.284 0.000 1.088 387 I CA -0.771 60.319 61.300 -0.350 0.000 1.047 387 I CB 1.944 39.952 38.000 0.012 0.000 1.237 387 I HN 0.616 nan 8.210 nan 0.000 0.421 388 C N 7.940 127.166 119.300 -0.123 0.000 2.432 388 C HA 0.577 5.037 4.460 -0.000 0.000 0.334 388 C C -0.758 174.281 174.990 0.082 0.000 1.155 388 C CA -0.413 58.598 59.018 -0.012 0.000 1.335 388 C CB 0.275 28.022 27.740 0.012 0.000 1.964 388 C HN 0.696 nan 8.230 nan 0.000 0.444 389 L N 6.194 127.458 121.223 0.069 0.000 2.283 389 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 389 L C 0.285 177.109 176.870 -0.076 0.000 1.033 389 L CA 0.206 55.073 54.840 0.045 0.000 0.848 389 L CB 1.371 43.509 42.059 0.131 0.000 1.226 389 L HN 0.613 nan 8.230 nan 0.000 0.429 390 T N 2.364 116.865 114.554 -0.088 0.000 2.756 390 T HA 0.350 4.700 4.350 -0.000 0.000 0.290 390 T C -0.109 174.526 174.700 -0.110 0.000 0.985 390 T CA -0.460 61.573 62.100 -0.112 0.000 0.955 390 T CB 1.052 69.862 68.868 -0.097 0.000 0.930 390 T HN 0.322 nan 8.240 nan 0.000 0.451 391 R N 3.088 123.528 120.500 -0.099 0.000 2.229 391 R HA 0.471 4.811 4.340 -0.000 0.000 0.328 391 R C -0.596 175.671 176.300 -0.055 0.000 1.009 391 R CA -0.141 55.911 56.100 -0.079 0.000 0.864 391 R CB 0.267 30.533 30.300 -0.057 0.000 1.085 391 R HN 0.529 nan 8.270 nan 0.000 0.453 392 D N 0.601 120.972 120.400 -0.047 0.000 2.463 392 D HA 0.133 4.772 4.640 -0.000 0.000 0.247 392 D C 0.989 177.277 176.300 -0.021 0.000 1.240 392 D CA 0.582 54.563 54.000 -0.031 0.000 1.151 392 D CB 0.397 41.181 40.800 -0.028 0.000 1.180 392 D HN 0.545 nan 8.370 nan 0.000 0.532 393 S N -0.476 115.214 115.700 -0.016 0.000 2.368 393 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 393 S C 1.451 176.049 174.600 -0.002 0.000 1.030 393 S CA 1.861 60.055 58.200 -0.009 0.000 0.999 393 S CB -0.177 63.019 63.200 -0.008 0.000 0.844 393 S HN 0.397 nan 8.310 nan 0.000 0.459 394 N N -0.749 117.949 118.700 -0.003 0.000 2.297 394 N HA 0.313 5.053 4.740 -0.000 0.000 0.247 394 N C -0.292 175.224 175.510 0.010 0.000 1.138 394 N CA -0.080 52.975 53.050 0.009 0.000 0.813 394 N CB 0.217 38.711 38.487 0.012 0.000 1.496 394 N HN 0.318 nan 8.380 nan 0.000 0.480 395 L N 1.338 122.555 121.223 -0.010 0.000 2.360 395 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 395 L C -0.422 176.381 176.870 -0.112 0.000 1.057 395 L CA -1.105 53.714 54.840 -0.035 0.000 0.803 395 L CB 1.969 44.012 42.059 -0.026 0.000 1.207 395 L HN -0.206 nan 8.230 nan 0.000 0.445 396 V N 0.510 120.268 119.914 -0.261 0.000 2.435 396 V HA 0.351 4.471 4.120 -0.000 0.000 0.290 396 V C -0.038 175.807 176.094 -0.415 0.000 1.030 396 V CA -0.503 61.559 62.300 -0.397 0.000 0.881 396 V CB 1.762 33.191 31.823 -0.656 0.000 0.983 396 V HN 0.789 nan 8.190 nan 0.000 0.445 397 T N 3.951 118.371 114.554 -0.224 0.000 2.758 397 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 397 T C -0.238 174.431 174.700 -0.051 0.000 0.981 397 T CA -0.445 61.585 62.100 -0.117 0.000 0.965 397 T CB 1.387 70.225 68.868 -0.051 0.000 0.927 397 T HN 0.327 nan 8.240 nan 0.000 0.448 398 V N 4.691 124.635 119.914 0.050 0.000 2.432 398 V HA 0.340 4.460 4.120 -0.000 0.000 0.271 398 V C 0.428 176.650 176.094 0.213 0.000 1.046 398 V CA -0.760 61.672 62.300 0.220 0.000 0.945 398 V CB 0.683 32.781 31.823 0.457 0.000 0.992 398 V HN 0.841 nan 8.190 nan 0.000 0.471 399 N N 3.788 122.598 118.700 0.183 0.000 2.442 399 N HA 0.718 5.458 4.740 -0.000 0.000 0.274 399 N C -0.934 174.695 175.510 0.198 0.000 1.002 399 N CA -0.085 53.067 53.050 0.170 0.000 0.910 399 N CB 2.117 40.700 38.487 0.160 0.000 1.244 399 N HN 0.800 nan 8.380 nan 0.000 0.492 400 A N 1.932 124.857 122.820 0.174 0.000 2.572 400 A HA 0.717 5.037 4.320 -0.000 0.000 0.295 400 A C -1.066 176.486 177.584 -0.053 0.000 1.072 400 A CA -0.561 51.482 52.037 0.010 0.000 0.691 400 A CB 1.326 20.256 19.000 -0.117 0.000 1.291 400 A HN 0.686 nan 8.150 nan 0.000 0.404 401 S N -0.072 115.429 115.700 -0.331 0.000 2.570 401 S HA 0.903 5.372 4.470 -0.000 0.000 0.270 401 S C -1.279 172.955 174.600 -0.610 0.000 1.149 401 S CA -0.630 57.422 58.200 -0.247 0.000 0.837 401 S CB 1.061 64.220 63.200 -0.069 0.000 1.124 401 S HN 0.860 nan 8.310 nan 0.000 0.465 402 F N 0.164 120.075 119.950 -0.064 0.000 2.578 402 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 402 F C -0.727 174.886 175.800 -0.311 0.000 1.094 402 F CA -0.927 56.968 58.000 -0.175 0.000 0.923 402 F CB 2.542 41.406 39.000 -0.226 0.000 1.230 402 F HN 0.507 nan 8.300 nan 0.000 0.450 403 V N 1.894 121.753 119.914 -0.091 0.000 2.525 403 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 403 V C 0.159 176.220 176.094 -0.055 0.000 1.034 403 V CA -0.905 61.321 62.300 -0.123 0.000 0.863 403 V CB 1.628 33.416 31.823 -0.057 0.000 0.999 403 V HN 0.946 nan 8.190 nan 0.000 0.423 404 G N 3.260 112.067 108.800 0.013 0.000 2.467 404 G HA2 0.602 4.562 3.960 -0.000 0.000 0.257 404 G HA3 0.602 4.562 3.960 -0.000 0.000 0.257 404 G C -0.593 174.401 174.900 0.157 0.000 1.227 404 G CA -0.092 45.162 45.100 0.256 0.000 0.835 404 G HN 0.566 nan 8.290 nan 0.000 0.556 405 E N -0.329 119.950 120.200 0.132 0.000 2.392 405 E HA 0.590 4.940 4.350 -0.000 0.000 0.269 405 E C 0.773 177.419 176.600 0.076 0.000 0.924 405 E CA 0.240 56.682 56.400 0.071 0.000 0.784 405 E CB 1.891 31.602 29.700 0.019 0.000 1.292 405 E HN 1.000 nan 8.360 nan 0.000 0.447 406 G N 1.253 110.075 108.800 0.037 0.000 2.591 406 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.298 406 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.298 406 G C 0.938 175.846 174.900 0.012 0.000 1.195 406 G CA 0.650 45.762 45.100 0.020 0.000 0.989 406 G HN 0.705 nan 8.290 nan 0.000 0.551 407 G N -1.308 107.492 108.800 -0.000 0.000 2.498 407 G HA2 0.099 4.059 3.960 -0.000 0.000 0.219 407 G HA3 0.099 4.059 3.960 -0.000 0.000 0.219 407 G C 1.300 176.063 174.900 -0.228 0.000 1.119 407 G CA 1.592 46.626 45.100 -0.109 0.000 0.766 407 G HN 0.628 nan 8.290 nan 0.000 0.552 408 Y N -0.567 119.682 120.300 -0.086 0.000 2.493 408 Y HA 0.296 4.846 4.550 -0.000 0.000 0.275 408 Y C 2.441 178.372 175.900 0.052 0.000 1.183 408 Y CA -0.355 57.702 58.100 -0.072 0.000 1.258 408 Y CB 0.242 38.647 38.460 -0.092 0.000 1.108 408 Y HN 0.076 nan 8.280 nan 0.000 0.521 409 R N 0.564 121.133 120.500 0.115 0.000 2.073 409 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 409 R C 0.057 176.431 176.300 0.122 0.000 1.134 409 R CA 1.149 57.321 56.100 0.120 0.000 0.952 409 R CB 0.029 30.364 30.300 0.058 0.000 0.850 409 R HN 0.183 nan 8.270 nan 0.000 0.433 410 I N 2.114 122.708 120.570 0.039 0.000 2.404 410 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 410 I C -0.498 175.577 176.117 -0.070 0.000 0.992 410 I CA -1.116 60.197 61.300 0.021 0.000 1.149 410 I CB 1.998 39.994 38.000 -0.006 0.000 1.315 410 I HN -0.071 nan 8.210 nan 0.000 0.446 411 V N 2.757 122.637 119.914 -0.056 0.000 2.581 411 V HA 0.765 4.885 4.120 -0.000 0.000 0.303 411 V C 0.048 176.091 176.094 -0.085 0.000 1.041 411 V CA -0.441 61.748 62.300 -0.184 0.000 0.907 411 V CB 1.490 33.132 31.823 -0.301 0.000 0.994 411 V HN 0.813 nan 8.190 nan 0.000 0.442 412 S N 2.674 118.296 115.700 -0.131 0.000 2.704 412 S HA 0.697 5.167 4.470 -0.000 0.000 0.305 412 S C -2.023 172.574 174.600 -0.006 0.000 1.107 412 S CA -1.583 56.587 58.200 -0.051 0.000 0.993 412 S CB 1.757 64.914 63.200 -0.072 0.000 1.110 412 S HN 0.572 nan 8.310 nan 0.000 0.534 413 P HA -0.001 nan 4.420 nan 0.000 0.222 413 P C 1.192 178.531 177.300 0.064 0.000 1.147 413 P CA 1.270 64.423 63.100 0.088 0.000 0.790 413 P CB -0.336 31.402 31.700 0.063 0.000 0.780 414 T N -5.072 109.480 114.554 -0.002 0.000 3.129 414 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 414 T C 0.867 175.521 174.700 -0.076 0.000 1.117 414 T CA -0.246 61.841 62.100 -0.021 0.000 1.034 414 T CB -0.696 68.152 68.868 -0.034 0.000 0.968 414 T HN -0.052 nan 8.240 nan 0.000 0.526 415 Q N 3.512 123.211 119.800 -0.169 0.000 2.263 415 Q HA 0.171 4.511 4.340 -0.000 0.000 0.289 415 Q C 0.202 176.061 176.000 -0.235 0.000 1.061 415 Q CA -0.116 55.464 55.803 -0.372 0.000 0.927 415 Q CB 0.411 28.634 28.738 -0.860 0.000 1.154 415 Q HN 0.519 nan 8.270 nan 0.000 0.378 416 S N 4.381 120.003 115.700 -0.130 0.000 2.584 416 S HA 0.277 4.747 4.470 -0.000 0.000 0.273 416 S C -0.085 174.619 174.600 0.173 0.000 1.311 416 S CA -0.892 57.331 58.200 0.038 0.000 1.034 416 S CB 0.838 64.065 63.200 0.044 0.000 0.939 416 S HN 0.753 nan 8.310 nan 0.000 0.513 417 Q N 2.059 122.030 119.800 0.284 0.000 2.454 417 Q HA 0.344 4.684 4.340 -0.000 0.000 0.247 417 Q C -0.550 175.699 176.000 0.416 0.000 1.028 417 Q CA -0.145 55.892 55.803 0.390 0.000 0.910 417 Q CB -0.042 28.838 28.738 0.237 0.000 1.276 417 Q HN 0.898 nan 8.270 nan 0.000 0.489 418 F N -2.649 117.455 119.950 0.257 0.000 2.693 418 F HA 0.642 5.169 4.527 -0.000 0.000 0.309 418 F C -1.369 174.567 175.800 0.227 0.000 1.129 418 F CA -1.050 57.064 58.000 0.189 0.000 0.948 418 F CB 1.361 40.442 39.000 0.135 0.000 1.315 418 F HN 0.393 nan 8.300 nan 0.000 0.447 419 S N 1.946 117.823 115.700 0.296 0.000 2.454 419 S HA 0.706 5.175 4.470 -0.000 0.000 0.306 419 S C -0.912 173.869 174.600 0.301 0.000 1.100 419 S CA -0.722 57.590 58.200 0.187 0.000 1.087 419 S CB 1.234 64.492 63.200 0.097 0.000 1.019 419 S HN 0.600 nan 8.310 nan 0.000 0.480 420 L N 4.864 126.276 121.223 0.314 0.000 2.277 420 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 420 L C -0.776 176.241 176.870 0.245 0.000 1.028 420 L CA -0.350 54.688 54.840 0.330 0.000 0.835 420 L CB 0.595 42.925 42.059 0.453 0.000 1.215 420 L HN 0.508 nan 8.230 nan 0.000 0.425 421 I N 3.572 124.226 120.570 0.140 0.000 2.331 421 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 421 I C 0.083 176.211 176.117 0.018 0.000 0.998 421 I CA -0.250 61.084 61.300 0.058 0.000 1.267 421 I CB 1.387 39.395 38.000 0.012 0.000 1.386 421 I HN 0.511 nan 8.210 nan 0.000 0.476 422 M N 5.908 125.506 119.600 -0.002 0.000 2.157 422 M HA 0.347 4.827 4.480 -0.000 0.000 0.354 422 M C -0.479 175.699 176.300 -0.203 0.000 1.170 422 M CA -0.182 55.016 55.300 -0.169 0.000 1.060 422 M CB 0.902 33.422 32.600 -0.132 0.000 1.615 422 M HN 0.492 nan 8.290 nan 0.000 0.460 423 E N 2.739 122.738 120.200 -0.335 0.000 2.151 423 E HA 0.518 4.867 4.350 -0.000 0.000 0.275 423 E C -1.520 174.864 176.600 -0.361 0.000 0.936 423 E CA -0.333 55.944 56.400 -0.205 0.000 0.777 423 E CB 1.671 31.297 29.700 -0.124 0.000 1.108 423 E HN 0.394 nan 8.360 nan 0.000 0.401 424 F N 2.005 121.998 119.950 0.071 0.000 2.508 424 F HA 0.196 4.722 4.527 -0.001 0.000 0.325 424 F C 0.649 176.550 175.800 0.168 0.000 1.090 424 F CA -1.050 57.041 58.000 0.152 0.000 0.945 424 F CB 1.201 40.337 39.000 0.226 0.000 1.156 424 F HN 0.408 nan 8.300 nan 0.000 0.463 425 D N 0.753 121.370 120.400 0.362 0.000 2.414 425 D HA 0.079 4.718 4.640 -0.000 0.000 0.251 425 D C 0.547 176.981 176.300 0.225 0.000 1.252 425 D CA -0.361 53.775 54.000 0.226 0.000 0.999 425 D CB 0.420 41.350 40.800 0.217 0.000 1.093 425 D HN 0.539 nan 8.370 nan 0.000 0.515 426 Q N -1.116 118.633 119.800 -0.086 0.000 2.439 426 Q HA 0.038 4.377 4.340 -0.000 0.000 0.211 426 Q C 0.593 176.492 176.000 -0.167 0.000 0.978 426 Q CA 1.109 56.772 55.803 -0.234 0.000 0.897 426 Q CB -0.459 27.908 28.738 -0.618 0.000 0.956 426 Q HN 0.466 nan 8.270 nan 0.000 0.483 427 F N -0.824 119.300 119.950 0.289 0.000 2.639 427 F HA 0.443 4.970 4.527 -0.000 0.000 0.302 427 F C 1.332 177.314 175.800 0.303 0.000 1.097 427 F CA -0.119 58.031 58.000 0.249 0.000 1.294 427 F CB 0.436 39.538 39.000 0.171 0.000 1.027 427 F HN 0.101 nan 8.300 nan 0.000 0.550 428 G N 0.484 109.564 108.800 0.466 0.000 2.148 428 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 428 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 428 G C 0.142 175.478 174.900 0.727 0.000 0.981 428 G CA -0.348 45.008 45.100 0.427 0.000 0.670 428 G HN 0.407 nan 8.290 nan 0.000 0.528 429 Q N -0.436 119.793 119.800 0.714 0.000 2.279 429 Q HA 0.563 4.903 4.340 -0.000 0.000 0.256 429 Q C 0.333 176.683 176.000 0.583 0.000 0.937 429 Q CA -0.851 55.388 55.803 0.726 0.000 0.933 429 Q CB 1.870 30.909 28.738 0.502 0.000 1.189 429 Q HN 0.342 nan 8.270 nan 0.000 0.417 430 L N 3.295 124.801 121.223 0.471 0.000 2.499 430 L HA 0.080 4.420 4.340 -0.000 0.000 0.273 430 L C -0.452 176.372 176.870 -0.077 0.000 1.195 430 L CA 0.993 55.732 54.840 -0.169 0.000 0.882 430 L CB 0.275 42.069 42.059 -0.441 0.000 1.133 430 L HN 0.635 nan 8.230 nan 0.000 0.483 431 M N 2.895 122.388 119.600 -0.179 0.000 2.267 431 M HA 0.218 4.698 4.480 -0.000 0.000 0.303 431 M C 1.418 177.642 176.300 -0.126 0.000 1.164 431 M CA 0.018 55.268 55.300 -0.084 0.000 1.060 431 M CB 1.363 33.925 32.600 -0.062 0.000 1.455 431 M HN 0.757 nan 8.290 nan 0.000 0.483 432 S N -1.804 113.846 115.700 -0.084 0.000 2.562 432 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 432 S C 1.360 175.873 174.600 -0.145 0.000 0.975 432 S CA 0.819 58.956 58.200 -0.105 0.000 0.918 432 S CB -0.790 62.369 63.200 -0.069 0.000 0.772 432 S HN 0.881 nan 8.310 nan 0.000 0.531 433 T N -1.673 112.803 114.554 -0.130 0.000 3.057 433 T HA 0.370 4.720 4.350 -0.000 0.000 0.254 433 T C 1.108 175.727 174.700 -0.135 0.000 1.094 433 T CA 0.237 62.263 62.100 -0.124 0.000 1.088 433 T CB -0.334 68.484 68.868 -0.083 0.000 0.934 433 T HN 0.404 nan 8.240 nan 0.000 0.497 434 G N 1.116 109.825 108.800 -0.152 0.000 2.621 434 G HA2 0.314 4.273 3.960 -0.000 0.000 0.271 434 G HA3 0.314 4.273 3.960 -0.000 0.000 0.271 434 G C 0.404 175.238 174.900 -0.110 0.000 1.236 434 G CA -0.626 44.401 45.100 -0.121 0.000 0.958 434 G HN 0.248 nan 8.290 nan 0.000 0.512 435 N N -1.172 117.516 118.700 -0.020 0.000 2.244 435 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 435 N C 0.454 176.035 175.510 0.119 0.000 1.016 435 N CA 0.780 53.874 53.050 0.074 0.000 0.866 435 N CB 0.021 38.603 38.487 0.158 0.000 0.980 435 N HN 0.368 nan 8.380 nan 0.000 0.430 436 I N 0.784 121.377 120.570 0.039 0.000 2.378 436 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 436 I C -0.746 175.270 176.117 -0.168 0.000 0.992 436 I CA -0.807 60.492 61.300 -0.003 0.000 1.154 436 I CB 1.480 39.483 38.000 0.005 0.000 1.315 436 I HN 0.197 nan 8.210 nan 0.000 0.448 437 N N 1.556 120.159 118.700 -0.162 0.000 3.039 437 N HA 0.238 4.978 4.740 -0.000 0.000 0.257 437 N C 0.297 175.720 175.510 -0.146 0.000 1.497 437 N CA -0.715 52.204 53.050 -0.218 0.000 0.861 437 N CB 0.982 39.342 38.487 -0.212 0.000 1.479 437 N HN 0.347 nan 8.380 nan 0.000 0.547 438 S N -1.995 113.637 115.700 -0.113 0.000 2.537 438 S HA -0.181 4.289 4.470 -0.000 0.000 0.240 438 S C 1.498 176.120 174.600 0.037 0.000 0.981 438 S CA 1.230 59.430 58.200 -0.000 0.000 0.948 438 S CB -1.314 61.908 63.200 0.037 0.000 0.759 438 S HN 0.812 nan 8.310 nan 0.000 0.531 439 T N -0.187 114.368 114.554 0.001 0.000 3.072 439 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 439 T C 0.907 175.654 174.700 0.079 0.000 1.127 439 T CA 0.849 62.969 62.100 0.033 0.000 1.107 439 T CB -0.833 68.040 68.868 0.008 0.000 0.910 439 T HN 0.653 nan 8.240 nan 0.000 0.513 440 T N -0.728 113.880 114.554 0.090 0.000 2.940 440 T HA 0.484 4.834 4.350 -0.000 0.000 0.288 440 T C -0.281 174.502 174.700 0.138 0.000 1.045 440 T CA -0.704 61.462 62.100 0.109 0.000 1.018 440 T CB 1.364 70.300 68.868 0.115 0.000 1.151 440 T HN 0.041 nan 8.240 nan 0.000 0.529 441 T N 3.240 117.865 114.554 0.118 0.000 2.831 441 T HA 0.224 4.574 4.350 -0.000 0.000 0.291 441 T C -0.807 174.026 174.700 0.223 0.000 0.981 441 T CA -0.028 62.146 62.100 0.124 0.000 1.174 441 T CB -0.611 68.281 68.868 0.041 0.000 0.929 441 T HN 0.562 nan 8.240 nan 0.000 0.532 442 W N 2.266 123.568 121.300 0.003 0.000 3.573 442 W HA 0.498 5.158 4.660 -0.000 0.000 0.306 442 W C -0.387 176.153 176.519 0.035 0.000 1.227 442 W CA -0.554 56.791 57.345 0.000 0.000 1.212 442 W CB 1.691 31.161 29.460 0.016 0.000 1.331 442 W HN 0.966 nan 8.180 nan 0.000 0.524 443 G N 2.430 110.801 108.800 -0.717 0.000 2.336 443 G HA2 0.118 4.078 3.960 -0.000 0.000 0.286 443 G HA3 0.118 4.078 3.960 -0.000 0.000 0.286 443 G C -1.782 172.773 174.900 -0.575 0.000 1.269 443 G CA -0.935 43.819 45.100 -0.577 0.000 0.873 443 G HN 0.468 nan 8.290 nan 0.000 0.494 444 E N 0.282 120.317 120.200 -0.276 0.000 2.301 444 E HA 0.423 4.772 4.350 -0.000 0.000 0.275 444 E C -0.306 176.247 176.600 -0.078 0.000 1.030 444 E CA -0.524 55.740 56.400 -0.225 0.000 0.852 444 E CB 0.898 30.608 29.700 0.016 0.000 1.060 444 E HN 0.427 nan 8.360 nan 0.000 0.401 445 K N 5.786 126.023 120.400 -0.273 0.000 2.264 445 K HA 0.297 4.617 4.320 -0.000 0.000 0.277 445 K C -2.393 174.099 176.600 -0.179 0.000 1.067 445 K CA -2.072 54.022 56.287 -0.322 0.000 0.900 445 K CB 0.835 32.677 32.500 -1.097 0.000 1.124 445 K HN 0.280 nan 8.250 nan 0.000 0.469 446 P HA -0.034 nan 4.420 nan 0.000 0.271 446 P C -0.996 176.314 177.300 0.017 0.000 1.216 446 P CA -0.344 62.767 63.100 0.017 0.000 0.776 446 P CB 0.364 32.096 31.700 0.054 0.000 0.881 447 W N 2.866 124.109 121.300 -0.095 0.000 2.322 447 W HA 0.337 4.997 4.660 -0.000 0.000 0.328 447 W C 1.230 177.716 176.519 -0.055 0.000 1.395 447 W CA 2.292 59.584 57.345 -0.088 0.000 1.267 447 W CB -0.034 29.383 29.460 -0.070 0.000 1.259 447 W HN 0.809 nan 8.180 nan 0.000 0.560 448 G N 3.225 111.754 108.800 -0.450 0.000 2.238 448 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 448 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 448 G C -0.409 174.367 174.900 -0.207 0.000 0.996 448 G CA 0.119 44.996 45.100 -0.373 0.000 0.632 448 G HN 1.063 nan 8.290 nan 0.000 0.503 449 N N -1.233 117.386 118.700 -0.134 0.000 3.039 449 N HA 0.522 5.262 4.740 -0.000 0.000 0.257 449 N C -0.366 175.156 175.510 0.020 0.000 1.497 449 N CA -0.762 52.259 53.050 -0.048 0.000 0.861 449 N CB 0.184 38.672 38.487 0.002 0.000 1.479 449 N HN -0.141 nan 8.380 nan 0.000 0.547 450 N N -0.777 117.991 118.700 0.113 0.000 2.273 450 N HA 0.108 4.847 4.740 -0.000 0.000 0.231 450 N C -0.418 175.282 175.510 0.317 0.000 1.134 450 N CA 0.026 53.265 53.050 0.316 0.000 0.856 450 N CB -0.009 38.628 38.487 0.251 0.000 1.068 450 N HN 0.817 nan 8.380 nan 0.000 0.510 451 T N -2.117 112.567 114.554 0.216 0.000 2.766 451 T HA 0.387 4.737 4.350 -0.000 0.000 0.295 451 T C 0.388 175.246 174.700 0.264 0.000 1.024 451 T CA -0.392 61.808 62.100 0.168 0.000 1.018 451 T CB 1.323 70.255 68.868 0.107 0.000 1.002 451 T HN -0.197 nan 8.240 nan 0.000 0.532 452 V N 2.547 122.552 119.914 0.151 0.000 2.376 452 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 452 V C -0.440 175.720 176.094 0.110 0.000 1.015 452 V CA -0.844 61.542 62.300 0.143 0.000 0.834 452 V CB 1.401 33.221 31.823 -0.006 0.000 1.001 452 V HN 0.834 nan 8.190 nan 0.000 0.428 453 Q N 6.980 126.855 119.800 0.125 0.000 2.360 453 Q HA 0.318 4.658 4.340 -0.000 0.000 0.254 453 Q C -1.799 174.338 176.000 0.228 0.000 0.975 453 Q CA -1.943 53.949 55.803 0.150 0.000 0.912 453 Q CB 2.045 30.875 28.738 0.153 0.000 1.212 453 Q HN 0.453 nan 8.270 nan 0.000 0.452 454 P HA -0.033 nan 4.420 nan 0.000 0.235 454 P C 0.323 177.822 177.300 0.332 0.000 1.177 454 P CA 0.213 63.495 63.100 0.304 0.000 0.785 454 P CB 0.570 32.389 31.700 0.199 0.000 0.885 455 R N 2.391 123.004 120.500 0.187 0.000 2.404 455 R HA 0.148 4.487 4.340 -0.000 0.000 0.315 455 R C -2.094 174.079 176.300 -0.212 0.000 1.032 455 R CA -1.316 54.793 56.100 0.015 0.000 0.992 455 R CB -0.109 30.192 30.300 0.002 0.000 0.959 455 R HN 0.073 nan 8.270 nan 0.000 0.428 456 P HA 0.064 nan 4.420 nan 0.000 0.274 456 P C -0.950 175.720 177.300 -1.051 0.000 1.231 456 P CA -0.302 61.929 63.100 -1.447 0.000 0.790 456 P CB 1.378 32.541 31.700 -0.895 0.000 0.951 457 S N -0.341 114.499 115.700 -1.434 0.000 2.569 457 S HA 0.390 4.860 4.470 -0.000 0.000 0.280 457 S C 0.982 175.301 174.600 -0.469 0.000 1.111 457 S CA -0.472 57.285 58.200 -0.738 0.000 0.887 457 S CB 0.498 63.397 63.200 -0.502 0.000 1.095 457 S HN 0.621 nan 8.310 nan 0.000 0.476 458 H N 1.390 120.376 119.070 -0.140 0.000 2.456 458 H HA -0.026 4.530 4.556 -0.000 0.000 0.296 458 H C 1.795 177.179 175.328 0.094 0.000 1.079 458 H CA 2.234 58.280 56.048 -0.003 0.000 1.322 458 H CB -1.315 28.449 29.762 0.003 0.000 1.388 458 H HN 0.631 nan 8.280 nan 0.000 0.538 459 T N -3.505 111.089 114.554 0.066 0.000 3.007 459 T HA -0.175 4.174 4.350 -0.000 0.000 0.270 459 T C 1.370 176.260 174.700 0.316 0.000 1.107 459 T CA 0.763 62.991 62.100 0.214 0.000 1.118 459 T CB -0.543 68.395 68.868 0.117 0.000 0.889 459 T HN 0.396 nan 8.240 nan 0.000 0.506 460 W N 2.212 123.538 121.300 0.044 0.000 2.350 460 W HA 0.157 4.817 4.660 -0.001 0.000 0.289 460 W C 2.434 178.975 176.519 0.036 0.000 1.215 460 W CA 0.058 57.434 57.345 0.053 0.000 1.236 460 W CB -0.679 28.846 29.460 0.109 0.000 1.130 460 W HN 0.312 nan 8.180 nan 0.000 0.541 461 K N 0.467 121.046 120.400 0.298 0.000 2.152 461 K HA -0.181 4.138 4.320 -0.000 0.000 0.206 461 K C 1.842 178.452 176.600 0.017 0.000 1.048 461 K CA 1.246 57.614 56.287 0.135 0.000 0.933 461 K CB -0.463 32.155 32.500 0.197 0.000 0.721 461 K HN 0.142 nan 8.250 nan 0.000 0.447 462 L N 0.147 121.414 121.223 0.074 0.000 2.353 462 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 462 L C 2.054 178.919 176.870 -0.008 0.000 1.133 462 L CA 0.502 55.364 54.840 0.036 0.000 0.798 462 L CB -0.257 41.837 42.059 0.060 0.000 0.922 462 L HN 0.328 nan 8.230 nan 0.000 0.445 463 C N -0.741 118.535 119.300 -0.040 0.000 2.618 463 C HA 0.148 4.608 4.460 -0.000 0.000 0.264 463 C C 1.346 176.288 174.990 -0.081 0.000 1.334 463 C CA -0.546 58.433 59.018 -0.066 0.000 1.731 463 C CB -0.697 26.985 27.740 -0.096 0.000 1.852 463 C HN 0.285 nan 8.230 nan 0.000 0.566 464 M N 2.577 122.030 119.600 -0.244 0.000 2.250 464 M HA 0.257 4.736 4.480 -0.000 0.000 0.344 464 M C -2.394 173.771 176.300 -0.225 0.000 1.150 464 M CA -2.706 52.283 55.300 -0.518 0.000 1.147 464 M CB -0.240 31.578 32.600 -1.302 0.000 1.498 464 M HN -0.138 nan 8.290 nan 0.000 0.461 465 P HA -0.017 nan 4.420 nan 0.000 0.269 465 P C -0.223 177.207 177.300 0.217 0.000 1.252 465 P CA -0.127 62.876 63.100 -0.161 0.000 0.780 465 P CB -0.127 31.166 31.700 -0.678 0.000 0.829 466 N N 3.965 122.860 118.700 0.325 0.000 2.160 466 N HA -0.162 4.578 4.740 -0.000 0.000 0.283 466 N C 1.508 177.174 175.510 0.261 0.000 1.363 466 N CA 0.375 53.572 53.050 0.245 0.000 0.848 466 N CB 0.452 39.020 38.487 0.134 0.000 1.127 466 N HN 0.447 nan 8.380 nan 0.000 0.493 467 R N 3.007 123.664 120.500 0.262 0.000 2.235 467 R HA -0.055 4.284 4.340 -0.000 0.000 0.213 467 R C 1.398 177.739 176.300 0.068 0.000 1.059 467 R CA 1.119 57.328 56.100 0.181 0.000 0.997 467 R CB 0.029 30.394 30.300 0.109 0.000 0.884 467 R HN 0.620 nan 8.270 nan 0.000 0.462 468 E N 0.640 120.860 120.200 0.033 0.000 2.086 468 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 468 E C 1.821 178.371 176.600 -0.084 0.000 0.975 468 E CA 0.738 57.127 56.400 -0.019 0.000 0.813 468 E CB 0.275 29.965 29.700 -0.017 0.000 0.768 468 E HN 0.202 nan 8.360 nan 0.000 0.457 469 V N 0.475 120.286 119.914 -0.171 0.000 2.287 469 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 469 V C 0.909 176.718 176.094 -0.474 0.000 1.053 469 V CA 1.580 63.635 62.300 -0.409 0.000 1.027 469 V CB -0.458 30.922 31.823 -0.737 0.000 0.646 469 V HN 0.323 nan 8.190 nan 0.000 0.447 470 Y N 0.360 120.662 120.300 0.002 0.000 2.883 470 Y HA 0.266 4.815 4.550 -0.000 0.000 0.385 470 Y C 1.871 177.756 175.900 -0.024 0.000 1.067 470 Y CA -0.129 57.958 58.100 -0.020 0.000 1.682 470 Y CB -0.328 38.104 38.460 -0.046 0.000 1.606 470 Y HN 0.235 nan 8.280 nan 0.000 0.508 471 S N -1.611 114.117 115.700 0.046 0.000 2.481 471 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 471 S C 0.923 175.533 174.600 0.017 0.000 0.996 471 S CA 0.637 58.849 58.200 0.020 0.000 0.942 471 S CB -0.374 62.821 63.200 -0.008 0.000 0.768 471 S HN 0.446 nan 8.310 nan 0.000 0.520 472 T N -0.951 113.623 114.554 0.032 0.000 2.907 472 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 472 T C -3.507 171.220 174.700 0.044 0.000 1.043 472 T CA -2.326 59.788 62.100 0.023 0.000 1.003 472 T CB 1.433 70.306 68.868 0.008 0.000 1.084 472 T HN -0.117 nan 8.240 nan 0.000 0.483 473 P HA 0.478 nan 4.420 nan 0.000 0.268 473 P C -0.940 176.360 177.300 0.000 0.000 1.204 473 P CA -0.254 62.838 63.100 -0.013 0.000 0.768 473 P CB 0.374 32.047 31.700 -0.045 0.000 0.842 474 A N 2.170 124.977 122.820 -0.022 0.000 2.330 474 A HA 0.883 5.203 4.320 -0.000 0.000 0.329 474 A C -0.844 176.673 177.584 -0.111 0.000 1.135 474 A CA -0.470 51.561 52.037 -0.011 0.000 0.817 474 A CB 1.467 20.523 19.000 0.094 0.000 1.269 474 A HN 0.560 nan 8.150 nan 0.000 0.469 475 A N 0.049 122.816 122.820 -0.087 0.000 2.572 475 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 475 A C -0.638 176.886 177.584 -0.100 0.000 1.072 475 A CA -0.431 51.522 52.037 -0.140 0.000 0.691 475 A CB 1.435 20.362 19.000 -0.122 0.000 1.291 475 A HN 0.920 nan 8.150 nan 0.000 0.404 476 T N 1.823 116.285 114.554 -0.153 0.000 2.881 476 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 476 T C -0.778 173.915 174.700 -0.010 0.000 0.990 476 T CA 0.026 62.109 62.100 -0.027 0.000 0.976 476 T CB 0.887 69.820 68.868 0.108 0.000 0.970 476 T HN 0.629 nan 8.240 nan 0.000 0.438 477 I N 3.091 123.685 120.570 0.041 0.000 2.306 477 I HA 0.461 4.630 4.170 -0.000 0.000 0.288 477 I C -0.134 176.054 176.117 0.120 0.000 1.036 477 I CA 0.106 61.437 61.300 0.051 0.000 1.221 477 I CB 0.388 38.386 38.000 -0.003 0.000 1.385 477 I HN 0.469 nan 8.210 nan 0.000 0.472 478 S N 6.806 122.629 115.700 0.204 0.000 2.608 478 S HA 0.460 4.930 4.470 -0.000 0.000 0.291 478 S C -0.199 174.445 174.600 0.074 0.000 1.146 478 S CA -0.720 57.563 58.200 0.139 0.000 1.043 478 S CB 1.339 64.612 63.200 0.121 0.000 1.037 478 S HN 0.717 nan 8.310 nan 0.000 0.520 479 R N 0.406 120.931 120.500 0.041 0.000 2.698 479 R HA 0.146 4.485 4.340 -0.000 0.000 0.266 479 R C -0.759 175.566 176.300 0.041 0.000 1.026 479 R CA 0.236 56.354 56.100 0.029 0.000 1.102 479 R CB -0.025 30.288 30.300 0.021 0.000 0.978 479 R HN 0.594 nan 8.270 nan 0.000 0.436 480 C N 5.004 124.335 119.300 0.053 0.000 2.789 480 C HA 0.500 4.960 4.460 -0.000 0.000 0.324 480 C C 0.414 175.464 174.990 0.099 0.000 1.042 480 C CA -0.178 58.897 59.018 0.094 0.000 1.396 480 C CB -0.197 27.631 27.740 0.146 0.000 1.870 480 C HN 1.021 nan 8.230 nan 0.000 0.470 481 G N 4.605 113.454 108.800 0.082 0.000 2.491 481 G HA2 0.475 4.434 3.960 -0.000 0.000 0.238 481 G HA3 0.475 4.434 3.960 -0.000 0.000 0.238 481 G C -0.696 174.270 174.900 0.110 0.000 1.277 481 G CA -0.118 45.029 45.100 0.080 0.000 0.851 481 G HN 0.854 nan 8.290 nan 0.000 0.573 482 L N 1.405 122.700 121.223 0.120 0.000 2.346 482 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 482 L C 0.369 177.302 176.870 0.105 0.000 1.006 482 L CA -0.790 54.139 54.840 0.148 0.000 0.817 482 L CB 1.894 44.088 42.059 0.226 0.000 1.272 482 L HN 0.602 nan 8.230 nan 0.000 0.421 483 D N 1.093 121.546 120.400 0.088 0.000 2.702 483 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 483 D C 1.144 177.472 176.300 0.047 0.000 1.164 483 D CA 1.013 55.050 54.000 0.062 0.000 0.638 483 D CB -0.216 40.627 40.800 0.073 0.000 1.041 483 D HN 0.628 nan 8.370 nan 0.000 0.422 484 S N -0.974 114.751 115.700 0.042 0.000 2.382 484 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 484 S C 2.128 176.742 174.600 0.023 0.000 1.027 484 S CA 1.073 59.293 58.200 0.034 0.000 0.991 484 S CB 0.039 63.258 63.200 0.031 0.000 0.823 484 S HN 0.544 nan 8.310 nan 0.000 0.469 485 I N 1.725 122.304 120.570 0.016 0.000 2.202 485 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 485 I C 2.721 178.845 176.117 0.012 0.000 1.091 485 I CA 1.178 62.484 61.300 0.009 0.000 1.368 485 I CB -0.519 37.483 38.000 0.002 0.000 1.058 485 I HN 0.257 nan 8.210 nan 0.000 0.410 486 A N 0.615 123.444 122.820 0.015 0.000 1.902 486 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 486 A C 2.211 179.807 177.584 0.019 0.000 1.181 486 A CA 1.990 54.037 52.037 0.016 0.000 0.623 486 A CB -0.967 18.045 19.000 0.019 0.000 0.818 486 A HN 0.387 nan 8.150 nan 0.000 0.443 487 V N -3.480 116.449 119.914 0.025 0.000 3.623 487 V HA 0.189 4.308 4.120 -0.000 0.000 0.271 487 V C 0.464 176.571 176.094 0.022 0.000 1.248 487 V CA 0.830 63.146 62.300 0.026 0.000 1.156 487 V CB -0.750 31.094 31.823 0.035 0.000 0.870 487 V HN 0.486 nan 8.190 nan 0.000 0.453 488 D N 1.408 121.819 120.400 0.019 0.000 2.708 488 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 488 D C 1.306 177.616 176.300 0.017 0.000 1.146 488 D CA 1.473 55.482 54.000 0.015 0.000 0.662 488 D CB -1.451 39.357 40.800 0.012 0.000 1.059 488 D HN 1.454 nan 8.370 nan 0.000 0.428 489 G N -1.226 107.587 108.800 0.021 0.000 2.225 489 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.267 489 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.267 489 G C 0.598 175.512 174.900 0.023 0.000 1.024 489 G CA 0.751 45.864 45.100 0.022 0.000 0.784 489 G HN 1.462 nan 8.290 nan 0.000 0.507 490 A N 0.055 122.890 122.820 0.025 0.000 2.567 490 A HA 0.485 4.804 4.320 -0.000 0.000 0.240 490 A C 0.170 177.769 177.584 0.026 0.000 1.053 490 A CA 0.331 52.383 52.037 0.024 0.000 0.755 490 A CB 0.360 19.376 19.000 0.026 0.000 0.978 490 A HN 0.216 nan 8.150 nan 0.000 0.507 491 P HA -0.126 nan 4.420 nan 0.000 0.216 491 P C 1.120 178.436 177.300 0.026 0.000 1.150 491 P CA 1.800 64.913 63.100 0.022 0.000 0.837 491 P CB 0.037 31.748 31.700 0.018 0.000 0.786 492 S N -1.685 114.032 115.700 0.028 0.000 2.763 492 S HA 0.191 4.660 4.470 -0.000 0.000 0.237 492 S C 1.086 175.712 174.600 0.043 0.000 0.966 492 S CA -0.271 57.948 58.200 0.032 0.000 1.017 492 S CB -0.543 62.675 63.200 0.030 0.000 0.780 492 S HN -0.034 nan 8.310 nan 0.000 0.476 493 R N 0.842 121.369 120.500 0.046 0.000 2.629 493 R HA 0.398 4.737 4.340 -0.000 0.000 0.386 493 R C -0.598 175.743 176.300 0.069 0.000 1.071 493 R CA -0.061 56.076 56.100 0.062 0.000 1.104 493 R CB 0.598 30.934 30.300 0.060 0.000 1.370 493 R HN 0.275 nan 8.270 nan 0.000 0.574 494 S N 1.236 116.967 115.700 0.051 0.000 2.501 494 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 494 S C 0.460 175.069 174.600 0.015 0.000 1.096 494 S CA -0.725 57.502 58.200 0.045 0.000 1.063 494 S CB 1.777 64.997 63.200 0.033 0.000 1.042 494 S HN 0.306 nan 8.310 nan 0.000 0.494 495 I N -0.448 120.118 120.570 -0.006 0.000 3.775 495 I HA 0.734 4.903 4.170 -0.000 0.000 0.272 495 I C -1.064 175.009 176.117 -0.073 0.000 1.292 495 I CA -0.921 60.308 61.300 -0.119 0.000 1.050 495 I CB 1.123 38.910 38.000 -0.355 0.000 1.422 495 I HN 0.258 nan 8.210 nan 0.000 0.561 496 D N 0.795 121.118 120.400 -0.127 0.000 2.481 496 D HA 0.429 5.069 4.640 -0.000 0.000 0.244 496 D C -1.606 174.633 176.300 -0.101 0.000 1.057 496 D CA -0.061 53.897 54.000 -0.071 0.000 0.848 496 D CB 2.172 42.931 40.800 -0.068 0.000 1.388 496 D HN 0.654 nan 8.370 nan 0.000 0.475 497 C N 3.075 122.335 119.300 -0.067 0.000 2.369 497 C HA 0.681 5.141 4.460 -0.000 0.000 0.322 497 C C -0.527 174.420 174.990 -0.072 0.000 1.258 497 C CA -0.655 58.233 59.018 -0.216 0.000 1.487 497 C CB -0.140 27.498 27.740 -0.170 0.000 2.165 497 C HN 0.651 nan 8.230 nan 0.000 0.483 498 M N 6.632 126.095 119.600 -0.229 0.000 2.167 498 M HA 0.531 5.011 4.480 -0.000 0.000 0.333 498 M C -1.274 174.771 176.300 -0.426 0.000 1.030 498 M CA -0.660 54.502 55.300 -0.230 0.000 0.963 498 M CB 1.163 33.653 32.600 -0.184 0.000 1.589 498 M HN 0.749 nan 8.290 nan 0.000 0.431 499 L N 6.860 127.647 121.223 -0.726 0.000 2.331 499 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 499 L C -1.196 175.332 176.870 -0.570 0.000 1.106 499 L CA 0.218 54.512 54.840 -0.909 0.000 0.824 499 L CB 0.643 41.798 42.059 -1.508 0.000 1.142 499 L HN 0.655 nan 8.230 nan 0.000 0.443 500 I N 6.637 126.923 120.570 -0.473 0.000 2.355 500 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 500 I C -0.507 175.397 176.117 -0.356 0.000 0.999 500 I CA -0.517 60.582 61.300 -0.335 0.000 1.163 500 I CB 1.383 39.244 38.000 -0.232 0.000 1.316 500 I HN 0.492 nan 8.210 nan 0.000 0.454 501 I N 6.763 127.112 120.570 -0.368 0.000 2.325 501 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 501 I C 0.367 176.308 176.117 -0.292 0.000 1.019 501 I CA -0.128 60.897 61.300 -0.459 0.000 1.302 501 I CB 0.393 37.943 38.000 -0.750 0.000 1.401 501 I HN 0.603 nan 8.210 nan 0.000 0.485 502 N N 3.628 122.197 118.700 -0.217 0.000 2.735 502 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 502 N C -0.039 175.425 175.510 -0.076 0.000 1.083 502 N CA 0.735 53.726 53.050 -0.098 0.000 0.703 502 N CB -0.802 37.662 38.487 -0.038 0.000 1.005 502 N HN 0.609 nan 8.380 nan 0.000 0.550 503 K N 1.119 121.465 120.400 -0.091 0.000 2.339 503 K HA 0.208 4.528 4.320 -0.000 0.000 0.286 503 K C -2.311 174.258 176.600 -0.051 0.000 1.050 503 K CA -1.231 55.015 56.287 -0.068 0.000 0.956 503 K CB 0.647 33.103 32.500 -0.074 0.000 0.990 503 K HN -0.120 nan 8.250 nan 0.000 0.475 504 P HA 0.012 nan 4.420 nan 0.000 0.265 504 P C -1.463 175.817 177.300 -0.034 0.000 1.193 504 P CA 0.146 63.221 63.100 -0.040 0.000 0.765 504 P CB 0.602 32.280 31.700 -0.037 0.000 0.823 505 K N 2.512 122.892 120.400 -0.033 0.000 2.619 505 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 505 K C 0.423 177.005 176.600 -0.029 0.000 0.987 505 K CA 0.239 56.509 56.287 -0.028 0.000 0.844 505 K CB 0.809 33.293 32.500 -0.027 0.000 1.237 505 K HN 0.578 nan 8.250 nan 0.000 0.447 506 G N 1.821 110.605 108.800 -0.027 0.000 2.611 506 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.301 506 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.301 506 G C 0.448 175.331 174.900 -0.029 0.000 1.233 506 G CA 0.667 45.751 45.100 -0.027 0.000 0.993 506 G HN 1.347 nan 8.290 nan 0.000 0.553 507 V N -1.517 118.380 119.914 -0.027 0.000 3.271 507 V HA 0.749 4.869 4.120 -0.000 0.000 0.327 507 V C 1.251 177.325 176.094 -0.033 0.000 1.389 507 V CA 0.734 63.016 62.300 -0.030 0.000 1.156 507 V CB -0.374 31.437 31.823 -0.020 0.000 1.103 507 V HN 2.071 nan 8.190 nan 0.000 0.453 508 A N 0.595 123.397 122.820 -0.030 0.000 2.445 508 A HA 0.510 4.830 4.320 -0.000 0.000 0.242 508 A C 1.272 178.819 177.584 -0.062 0.000 1.075 508 A CA 0.761 52.788 52.037 -0.016 0.000 0.777 508 A CB 0.423 19.426 19.000 0.004 0.000 1.013 508 A HN 0.421 nan 8.150 nan 0.000 0.493 509 T N 0.507 115.004 114.554 -0.094 0.000 3.010 509 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 509 T C -0.339 174.091 174.700 -0.450 0.000 1.047 509 T CA 1.317 63.224 62.100 -0.322 0.000 1.140 509 T CB -0.204 68.371 68.868 -0.488 0.000 0.885 509 T HN 0.558 nan 8.240 nan 0.000 0.464 510 Y N 1.515 121.853 120.300 0.064 0.000 2.446 510 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 510 Y C 0.309 176.281 175.900 0.119 0.000 0.984 510 Y CA -1.431 56.700 58.100 0.052 0.000 1.058 510 Y CB 1.647 40.119 38.460 0.021 0.000 1.220 510 Y HN -0.064 nan 8.280 nan 0.000 0.455 511 T N 0.681 115.341 114.554 0.176 0.000 2.909 511 T HA 0.828 5.178 4.350 -0.000 0.000 0.299 511 T C -1.295 173.405 174.700 0.001 0.000 1.073 511 T CA -0.879 61.289 62.100 0.114 0.000 0.999 511 T CB 1.200 70.073 68.868 0.008 0.000 1.098 511 T HN 0.535 nan 8.240 nan 0.000 0.477 512 L N 1.983 123.216 121.223 0.017 0.000 2.385 512 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 512 L C -0.399 176.339 176.870 -0.220 0.000 0.990 512 L CA -0.832 53.906 54.840 -0.170 0.000 0.821 512 L CB 2.519 44.520 42.059 -0.097 0.000 1.279 512 L HN 0.803 nan 8.230 nan 0.000 0.412 513 T N 2.387 116.719 114.554 -0.370 0.000 2.809 513 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 513 T C -0.606 173.811 174.700 -0.472 0.000 0.992 513 T CA -0.325 61.608 62.100 -0.277 0.000 0.957 513 T CB 0.624 69.381 68.868 -0.185 0.000 0.942 513 T HN 0.089 nan 8.240 nan 0.000 0.439 514 F N 2.837 122.721 119.950 -0.109 0.000 2.390 514 F HA 0.481 5.008 4.527 -0.000 0.000 0.361 514 F C 0.907 176.458 175.800 -0.416 0.000 1.124 514 F CA -0.900 56.926 58.000 -0.290 0.000 1.149 514 F CB 0.748 39.641 39.000 -0.177 0.000 1.160 514 F HN 0.241 nan 8.300 nan 0.000 0.501 515 R N 4.101 124.355 120.500 -0.411 0.000 2.343 515 R HA 0.529 4.869 4.340 -0.000 0.000 0.320 515 R C -1.679 174.285 176.300 -0.560 0.000 0.956 515 R CA -0.538 55.350 56.100 -0.352 0.000 0.836 515 R CB 0.658 30.833 30.300 -0.208 0.000 1.151 515 R HN 0.441 nan 8.270 nan 0.000 0.450 516 F N 5.473 125.178 119.950 -0.408 0.000 2.415 516 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 516 F C -0.048 175.596 175.800 -0.260 0.000 1.119 516 F CA -0.487 57.280 58.000 -0.389 0.000 1.069 516 F CB 1.181 39.864 39.000 -0.528 0.000 1.124 516 F HN 0.202 nan 8.300 nan 0.000 0.472 517 L N 2.533 123.653 121.223 -0.172 0.000 2.359 517 L HA 0.452 4.792 4.340 -0.000 0.000 0.256 517 L C -0.422 176.309 176.870 -0.231 0.000 1.026 517 L CA -1.222 53.552 54.840 -0.110 0.000 0.828 517 L CB 1.883 43.894 42.059 -0.081 0.000 1.406 517 L HN 0.566 nan 8.230 nan 0.000 0.413 518 N N 0.884 119.552 118.700 -0.054 0.000 2.738 518 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 518 N C 0.385 175.847 175.510 -0.080 0.000 1.047 518 N CA 0.733 53.761 53.050 -0.038 0.000 0.707 518 N CB -1.229 37.226 38.487 -0.054 0.000 0.937 518 N HN 0.511 nan 8.380 nan 0.000 0.545 519 F N 1.289 121.265 119.950 0.044 0.000 2.269 519 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 519 F C 2.237 178.053 175.800 0.026 0.000 1.082 519 F CA 1.262 59.283 58.000 0.036 0.000 1.360 519 F CB -0.132 38.880 39.000 0.020 0.000 1.041 519 F HN 0.305 nan 8.300 nan 0.000 0.512 520 N N 1.043 119.853 118.700 0.184 0.000 2.585 520 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 520 N C 1.470 177.022 175.510 0.070 0.000 1.102 520 N CA 0.694 53.809 53.050 0.108 0.000 0.920 520 N CB -0.571 37.966 38.487 0.083 0.000 0.963 520 N HN 0.316 nan 8.380 nan 0.000 0.447 521 R N 0.110 120.643 120.500 0.055 0.000 2.148 521 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 521 R C 0.436 176.764 176.300 0.047 0.000 1.103 521 R CA 0.199 56.321 56.100 0.036 0.000 0.983 521 R CB -0.198 30.111 30.300 0.014 0.000 0.874 521 R HN 0.286 nan 8.270 nan 0.000 0.451 522 L N 1.373 122.638 121.223 0.071 0.000 2.453 522 L HA -0.029 4.311 4.340 -0.000 0.000 0.272 522 L C 1.739 178.644 176.870 0.059 0.000 1.182 522 L CA -0.091 54.795 54.840 0.076 0.000 0.858 522 L CB 1.204 43.331 42.059 0.114 0.000 1.120 522 L HN 0.110 nan 8.230 nan 0.000 0.474 523 S N 0.822 116.551 115.700 0.048 0.000 2.453 523 S HA 0.177 4.647 4.470 -0.000 0.000 0.231 523 S C 0.741 175.361 174.600 0.034 0.000 1.005 523 S CA 0.294 58.516 58.200 0.037 0.000 0.949 523 S CB 0.007 63.226 63.200 0.032 0.000 0.774 523 S HN 0.903 nan 8.310 nan 0.000 0.510 524 G N -0.654 108.170 108.800 0.041 0.000 2.428 524 G HA2 0.489 4.448 3.960 -0.000 0.000 0.304 524 G HA3 0.489 4.448 3.960 -0.000 0.000 0.304 524 G C -0.407 174.516 174.900 0.038 0.000 1.303 524 G CA -0.490 44.629 45.100 0.032 0.000 0.825 524 G HN 0.516 nan 8.290 nan 0.000 0.484 525 G N -0.349 108.465 108.800 0.023 0.000 2.305 525 G HA2 0.485 4.445 3.960 -0.000 0.000 0.243 525 G HA3 0.485 4.445 3.960 -0.000 0.000 0.243 525 G C -0.158 174.768 174.900 0.043 0.000 1.288 525 G CA 0.882 45.994 45.100 0.020 0.000 0.901 525 G HN 0.737 nan 8.290 nan 0.000 0.516 526 T N 2.381 116.974 114.554 0.066 0.000 2.912 526 T HA 0.305 4.654 4.350 -0.000 0.000 0.299 526 T C -0.289 174.488 174.700 0.129 0.000 1.052 526 T CA -0.632 61.527 62.100 0.098 0.000 0.996 526 T CB 1.944 70.890 68.868 0.131 0.000 1.070 526 T HN 0.415 nan 8.240 nan 0.000 0.465 527 L N 3.206 124.503 121.223 0.123 0.000 2.513 527 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 527 L C -0.215 176.801 176.870 0.244 0.000 1.187 527 L CA -0.184 54.743 54.840 0.145 0.000 0.895 527 L CB -0.344 41.772 42.059 0.096 0.000 1.147 527 L HN 0.640 nan 8.230 nan 0.000 0.483 528 F N 6.129 126.128 119.950 0.082 0.000 2.661 528 F HA 0.252 4.779 4.527 -0.000 0.000 0.356 528 F C 0.307 176.170 175.800 0.105 0.000 1.244 528 F CA -0.512 57.557 58.000 0.115 0.000 1.290 528 F CB -0.550 38.530 39.000 0.133 0.000 1.677 528 F HN 0.492 nan 8.300 nan 0.000 0.649 529 K N 3.667 124.098 120.400 0.052 0.000 2.579 529 K HA 0.233 4.553 4.320 -0.000 0.000 0.225 529 K C -0.058 176.530 176.600 -0.021 0.000 0.992 529 K CA -0.409 55.854 56.287 -0.040 0.000 1.018 529 K CB 0.513 33.022 32.500 0.014 0.000 1.249 529 K HN 0.478 nan 8.250 nan 0.000 0.489 530 T N 0.329 114.838 114.554 -0.074 0.000 2.860 530 T HA 0.151 4.501 4.350 -0.000 0.000 0.299 530 T C 0.340 175.080 174.700 0.067 0.000 1.045 530 T CA -0.506 61.625 62.100 0.052 0.000 1.071 530 T CB 0.763 69.734 68.868 0.171 0.000 0.985 530 T HN 0.364 nan 8.240 nan 0.000 0.537 531 D N 0.497 120.951 120.400 0.089 0.000 2.369 531 D HA 0.213 4.853 4.640 -0.000 0.000 0.241 531 D C 0.012 176.352 176.300 0.067 0.000 1.271 531 D CA -0.499 53.536 54.000 0.059 0.000 0.942 531 D CB 0.401 41.232 40.800 0.051 0.000 1.129 531 D HN 0.423 nan 8.370 nan 0.000 0.476 532 V N 1.748 121.678 119.914 0.028 0.000 2.470 532 V HA 0.115 4.235 4.120 -0.000 0.000 0.276 532 V C 0.318 176.424 176.094 0.020 0.000 1.040 532 V CA -0.135 62.181 62.300 0.028 0.000 1.008 532 V CB 0.043 31.867 31.823 0.001 0.000 0.990 532 V HN 0.204 nan 8.190 nan 0.000 0.477 533 L N 4.979 126.226 121.223 0.040 0.000 2.334 533 L HA 0.650 4.989 4.340 -0.000 0.000 0.275 533 L C 0.104 176.875 176.870 -0.165 0.000 1.036 533 L CA -0.311 54.480 54.840 -0.082 0.000 0.807 533 L CB 1.928 43.995 42.059 0.012 0.000 1.231 533 L HN 0.518 nan 8.230 nan 0.000 0.438 534 T N 1.856 116.178 114.554 -0.387 0.000 2.841 534 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 534 T C -0.785 173.617 174.700 -0.497 0.000 0.991 534 T CA -0.366 61.568 62.100 -0.277 0.000 0.966 534 T CB 0.999 69.788 68.868 -0.131 0.000 0.962 534 T HN 0.128 nan 8.240 nan 0.000 0.438 535 F N 0.574 120.585 119.950 0.102 0.000 2.654 535 F HA 0.808 5.335 4.527 -0.000 0.000 0.334 535 F C 0.656 176.469 175.800 0.022 0.000 1.078 535 F CA -0.928 57.117 58.000 0.075 0.000 0.986 535 F CB 2.149 41.210 39.000 0.102 0.000 1.362 535 F HN 0.308 nan 8.300 nan 0.000 0.498 536 T N 0.540 115.237 114.554 0.238 0.000 2.993 536 T HA 0.566 4.916 4.350 -0.000 0.000 0.312 536 T C -1.923 172.856 174.700 0.132 0.000 1.115 536 T CA -0.632 61.508 62.100 0.066 0.000 1.027 536 T CB 1.266 70.172 68.868 0.064 0.000 1.116 536 T HN 0.516 nan 8.240 nan 0.000 0.464 537 Y N -0.007 120.336 120.300 0.072 0.000 2.625 537 Y HA 0.795 5.344 4.550 -0.000 0.000 0.338 537 Y C -1.029 174.976 175.900 0.175 0.000 1.123 537 Y CA -1.579 56.584 58.100 0.107 0.000 1.046 537 Y CB 0.212 38.594 38.460 -0.131 0.000 1.299 537 Y HN 0.300 nan 8.280 nan 0.000 0.464 538 V N 2.755 123.026 119.914 0.595 0.000 2.508 538 V HA 0.476 4.596 4.120 -0.000 0.000 0.281 538 V C 0.956 177.296 176.094 0.411 0.000 1.041 538 V CA 0.334 62.846 62.300 0.354 0.000 1.016 538 V CB 0.429 32.368 31.823 0.193 0.000 0.984 538 V HN 1.055 nan 8.190 nan 0.000 0.478 539 G N 3.043 111.971 108.800 0.213 0.000 2.539 539 G HA2 0.400 4.360 3.960 -0.000 0.000 0.258 539 G HA3 0.400 4.360 3.960 -0.000 0.000 0.258 539 G C -0.227 174.750 174.900 0.129 0.000 1.202 539 G CA -0.266 44.938 45.100 0.175 0.000 0.851 539 G HN 0.742 nan 8.290 nan 0.000 0.556 540 E N 0.092 120.338 120.200 0.078 0.000 2.390 540 E HA 0.085 4.434 4.350 -0.000 0.000 0.261 540 E C 0.254 176.891 176.600 0.060 0.000 1.076 540 E CA -0.387 56.050 56.400 0.062 0.000 0.905 540 E CB 0.401 30.092 29.700 -0.015 0.000 0.984 540 E HN 0.374 nan 8.360 nan 0.000 0.427 541 N N 2.915 121.656 118.700 0.069 0.000 2.529 541 N HA 0.042 4.782 4.740 -0.000 0.000 0.278 541 N C -0.105 175.447 175.510 0.070 0.000 1.146 541 N CA -0.405 52.681 53.050 0.059 0.000 0.980 541 N CB 1.061 39.577 38.487 0.049 0.000 1.124 541 N HN 0.491 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.839 119.800 0.065 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 542 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481