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_N 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 0.000 177.579 177.584 -0.008 0.000 1.274 361 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 361 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 362 P HA 0.779 nan 4.420 nan 0.000 0.278 362 P C -0.894 176.398 177.300 -0.013 0.000 1.266 362 P CA -0.431 62.657 63.100 -0.020 0.000 0.807 362 P CB 1.410 33.095 31.700 -0.026 0.000 1.094 363 I N -0.569 119.981 120.570 -0.033 0.000 2.753 363 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 363 I C -1.810 174.234 176.117 -0.121 0.000 1.425 363 I CA -0.181 61.089 61.300 -0.049 0.000 1.039 363 I CB 2.105 40.108 38.000 0.005 0.000 1.349 363 I HN 0.313 nan 8.210 nan 0.000 0.430 364 T N 7.957 122.395 114.554 -0.193 0.000 2.809 364 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 364 T C -0.341 174.112 174.700 -0.412 0.000 0.992 364 T CA -0.385 61.544 62.100 -0.285 0.000 0.957 364 T CB 1.458 70.112 68.868 -0.358 0.000 0.942 364 T HN 0.379 nan 8.240 nan 0.000 0.439 365 L N 4.636 125.602 121.223 -0.428 0.000 2.309 365 L HA 0.828 5.168 4.340 -0.000 0.000 0.282 365 L C -0.542 175.960 176.870 -0.614 0.000 1.036 365 L CA -0.805 53.623 54.840 -0.686 0.000 0.806 365 L CB 1.122 42.751 42.059 -0.717 0.000 1.220 365 L HN 0.695 nan 8.230 nan 0.000 0.429 366 W N 0.975 121.559 121.300 -1.194 0.000 2.959 366 W HA 0.340 5.000 4.660 -0.000 0.000 0.358 366 W C 0.222 176.351 176.519 -0.650 0.000 1.228 366 W CA -0.679 56.161 57.345 -0.841 0.000 1.183 366 W CB 0.597 29.773 29.460 -0.473 0.000 1.467 366 W HN 0.481 nan 8.180 nan 0.000 0.578 367 T N -0.491 113.863 114.554 -0.334 0.000 3.088 367 T HA 0.429 4.779 4.350 -0.000 0.000 0.259 367 T C 1.016 175.293 174.700 -0.704 0.000 1.122 367 T CA 1.146 63.085 62.100 -0.268 0.000 1.095 367 T CB -0.664 68.118 68.868 -0.142 0.000 0.930 367 T HN 2.025 nan 8.240 nan 0.000 0.508 368 G N 2.255 110.064 108.800 -1.652 0.000 2.746 368 G HA2 0.007 3.967 3.960 -0.000 0.000 0.685 368 G HA3 0.007 3.967 3.960 -0.000 0.000 0.685 368 G C -3.034 171.302 174.900 -0.940 0.000 1.350 368 G CA -0.637 43.378 45.100 -1.808 0.000 0.837 368 G HN 0.443 nan 8.290 nan 0.000 0.564 369 P HA 0.437 nan 4.420 nan 0.000 0.274 369 P C 0.839 178.074 177.300 -0.108 0.000 1.246 369 P CA 1.341 64.357 63.100 -0.139 0.000 0.795 369 P CB 0.590 32.252 31.700 -0.064 0.000 1.006 370 G N 1.191 109.957 108.800 -0.056 0.000 2.372 370 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.290 370 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.290 370 G C -2.006 172.865 174.900 -0.049 0.000 0.965 370 G CA -0.522 44.546 45.100 -0.054 0.000 1.263 370 G HN 0.549 nan 8.290 nan 0.000 0.498 371 P HA 0.377 nan 4.420 nan 0.000 0.274 371 P C 0.516 177.798 177.300 -0.029 0.000 1.231 371 P CA -0.192 62.888 63.100 -0.034 0.000 0.790 371 P CB 1.053 32.751 31.700 -0.002 0.000 0.951 372 S N 1.080 116.764 115.700 -0.027 0.000 2.600 372 S HA 0.239 4.709 4.470 -0.000 0.000 0.265 372 S C 0.822 175.405 174.600 -0.028 0.000 1.325 372 S CA -0.599 57.588 58.200 -0.023 0.000 1.002 372 S CB -0.016 63.178 63.200 -0.010 0.000 0.921 372 S HN 0.319 nan 8.310 nan 0.000 0.554 373 I N 3.129 123.671 120.570 -0.048 0.000 2.574 373 I HA 0.005 4.175 4.170 -0.000 0.000 0.291 373 I C 0.731 176.778 176.117 -0.117 0.000 1.131 373 I CA -0.129 61.120 61.300 -0.084 0.000 1.352 373 I CB -0.381 37.550 38.000 -0.115 0.000 1.431 373 I HN 0.610 nan 8.210 nan 0.000 0.543 374 N N 3.915 122.572 118.700 -0.071 0.000 2.159 374 N HA 0.093 4.833 4.740 -0.000 0.000 0.217 374 N C 0.343 175.870 175.510 0.029 0.000 1.223 374 N CA -0.220 52.824 53.050 -0.011 0.000 0.896 374 N CB 0.553 39.065 38.487 0.042 0.000 1.064 374 N HN 0.432 nan 8.380 nan 0.000 0.518 375 G N 0.257 109.040 108.800 -0.029 0.000 2.319 375 G HA2 0.530 4.490 3.960 -0.000 0.000 0.308 375 G HA3 0.530 4.490 3.960 -0.000 0.000 0.308 375 G C -1.340 173.482 174.900 -0.131 0.000 1.117 375 G CA -0.464 44.653 45.100 0.029 0.000 0.903 375 G HN 0.111 nan 8.290 nan 0.000 0.436 376 F N 1.935 121.849 119.950 -0.061 0.000 2.415 376 F HA 0.520 5.047 4.527 -0.000 0.000 0.348 376 F C 0.562 176.279 175.800 -0.139 0.000 1.119 376 F CA -0.518 57.425 58.000 -0.094 0.000 1.069 376 F CB 1.840 40.803 39.000 -0.060 0.000 1.124 376 F HN 0.168 nan 8.300 nan 0.000 0.472 377 I N 3.929 124.456 120.570 -0.071 0.000 2.436 377 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 377 I C -0.515 175.584 176.117 -0.030 0.000 1.010 377 I CA -1.009 60.213 61.300 -0.129 0.000 1.098 377 I CB 1.575 39.317 38.000 -0.429 0.000 1.266 377 I HN 0.605 nan 8.210 nan 0.000 0.434 378 N N 4.966 123.673 118.700 0.013 0.000 2.725 378 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 378 N C -0.431 175.120 175.510 0.068 0.000 1.031 378 N CA 1.054 54.122 53.050 0.029 0.000 0.720 378 N CB -0.918 37.577 38.487 0.014 0.000 0.930 378 N HN 0.844 nan 8.380 nan 0.000 0.543 379 D N -2.575 117.901 120.400 0.126 0.000 3.059 379 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 379 D C -0.461 176.040 176.300 0.336 0.000 1.169 379 D CA 1.651 55.767 54.000 0.193 0.000 0.902 379 D CB -1.377 39.465 40.800 0.069 0.000 1.116 379 D HN 0.480 nan 8.370 nan 0.000 0.417 380 T N 0.591 115.299 114.554 0.257 0.000 2.848 380 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 380 T C -2.690 171.813 174.700 -0.328 0.000 0.995 380 T CA -1.293 60.828 62.100 0.036 0.000 0.970 380 T CB 2.889 71.749 68.868 -0.013 0.000 0.976 380 T HN -0.247 nan 8.240 nan 0.000 0.441 381 P HA 0.209 nan 4.420 nan 0.000 0.276 381 P C 0.627 177.678 177.300 -0.415 0.000 1.264 381 P CA -0.245 62.317 63.100 -0.896 0.000 0.769 381 P CB 0.569 31.774 31.700 -0.824 0.000 0.840 382 V N 1.498 121.197 119.914 -0.359 0.000 3.426 382 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 382 V C 0.270 176.256 176.094 -0.179 0.000 1.544 382 V CA 0.342 62.500 62.300 -0.237 0.000 1.017 382 V CB 0.116 31.777 31.823 -0.270 0.000 0.821 382 V HN 0.139 nan 8.190 nan 0.000 0.432 383 I N 1.816 122.280 120.570 -0.177 0.000 2.441 383 I HA 0.544 4.714 4.170 -0.000 0.000 0.295 383 I C 0.035 176.163 176.117 0.019 0.000 0.994 383 I CA -0.568 60.721 61.300 -0.018 0.000 1.144 383 I CB 1.679 39.711 38.000 0.053 0.000 1.314 383 I HN 0.188 nan 8.210 nan 0.000 0.445 384 R N 4.664 125.194 120.500 0.050 0.000 2.230 384 R HA 0.434 4.774 4.340 -0.000 0.000 0.337 384 R C -1.227 175.100 176.300 0.046 0.000 1.063 384 R CA -0.266 55.849 56.100 0.025 0.000 0.935 384 R CB 0.415 30.715 30.300 0.001 0.000 1.121 384 R HN 0.657 nan 8.270 nan 0.000 0.486 385 C N 5.537 124.861 119.300 0.041 0.000 2.255 385 C HA 0.290 4.750 4.460 -0.000 0.000 0.326 385 C C -0.122 174.776 174.990 -0.154 0.000 1.258 385 C CA -0.998 57.973 59.018 -0.078 0.000 1.676 385 C CB -0.552 27.247 27.740 0.099 0.000 2.314 385 C HN 0.700 nan 8.230 nan 0.000 0.509 386 F N 5.078 124.778 119.950 -0.416 0.000 2.404 386 F HA 0.713 5.240 4.527 -0.000 0.000 0.358 386 F C -0.273 175.363 175.800 -0.273 0.000 1.120 386 F CA -0.462 57.371 58.000 -0.278 0.000 1.144 386 F CB 0.128 38.986 39.000 -0.237 0.000 1.133 386 F HN 0.480 nan 8.300 nan 0.000 0.495 387 I N 6.868 127.086 120.570 -0.587 0.000 2.533 387 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 387 I C -1.351 174.666 176.117 -0.166 0.000 1.056 387 I CA -0.785 60.384 61.300 -0.219 0.000 1.057 387 I CB 1.947 40.005 38.000 0.097 0.000 1.240 387 I HN 0.623 nan 8.210 nan 0.000 0.423 388 C N 7.974 127.265 119.300 -0.015 0.000 2.432 388 C HA 0.581 5.041 4.460 -0.000 0.000 0.334 388 C C -0.860 174.217 174.990 0.145 0.000 1.155 388 C CA -0.454 58.603 59.018 0.065 0.000 1.335 388 C CB 0.283 28.074 27.740 0.085 0.000 1.964 388 C HN 0.726 nan 8.230 nan 0.000 0.444 389 L N 6.269 127.565 121.223 0.122 0.000 2.301 389 L HA 0.399 4.739 4.340 -0.000 0.000 0.278 389 L C 0.237 177.078 176.870 -0.047 0.000 1.022 389 L CA 0.200 55.092 54.840 0.086 0.000 0.854 389 L CB 1.440 43.600 42.059 0.168 0.000 1.226 389 L HN 0.647 nan 8.230 nan 0.000 0.429 390 T N 2.430 116.947 114.554 -0.062 0.000 2.756 390 T HA 0.350 4.700 4.350 -0.000 0.000 0.290 390 T C -0.119 174.519 174.700 -0.104 0.000 0.985 390 T CA -0.475 61.567 62.100 -0.096 0.000 0.955 390 T CB 1.183 70.003 68.868 -0.080 0.000 0.930 390 T HN 0.331 nan 8.240 nan 0.000 0.451 391 R N 3.486 123.925 120.500 -0.102 0.000 2.229 391 R HA 0.378 4.718 4.340 -0.000 0.000 0.328 391 R C -0.251 176.011 176.300 -0.062 0.000 1.009 391 R CA -0.159 55.886 56.100 -0.092 0.000 0.864 391 R CB 0.259 30.513 30.300 -0.077 0.000 1.085 391 R HN 0.557 nan 8.270 nan 0.000 0.453 392 D N 1.230 121.597 120.400 -0.055 0.000 2.540 392 D HA 0.044 4.684 4.640 -0.000 0.000 0.229 392 D C 0.934 177.217 176.300 -0.029 0.000 1.258 392 D CA 0.486 54.465 54.000 -0.036 0.000 1.158 392 D CB 0.264 41.046 40.800 -0.031 0.000 1.178 392 D HN 0.557 nan 8.370 nan 0.000 0.541 393 S N 0.057 115.744 115.700 -0.023 0.000 2.356 393 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 393 S C 1.421 176.015 174.600 -0.011 0.000 1.032 393 S CA 1.861 60.052 58.200 -0.016 0.000 1.005 393 S CB -0.057 63.135 63.200 -0.013 0.000 0.867 393 S HN 0.368 nan 8.310 nan 0.000 0.449 394 N N -0.735 117.957 118.700 -0.013 0.000 2.354 394 N HA 0.324 5.064 4.740 -0.000 0.000 0.253 394 N C -0.256 175.248 175.510 -0.011 0.000 1.096 394 N CA -0.072 52.975 53.050 -0.004 0.000 0.820 394 N CB 0.192 38.682 38.487 0.004 0.000 1.610 394 N HN 0.320 nan 8.380 nan 0.000 0.501 395 L N 1.306 122.512 121.223 -0.029 0.000 2.379 395 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 395 L C -0.395 176.388 176.870 -0.145 0.000 1.084 395 L CA -1.050 53.752 54.840 -0.062 0.000 0.802 395 L CB 1.951 43.985 42.059 -0.040 0.000 1.175 395 L HN -0.201 nan 8.230 nan 0.000 0.448 396 V N 0.845 120.571 119.914 -0.314 0.000 2.394 396 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 396 V C 0.069 175.923 176.094 -0.400 0.000 1.031 396 V CA -0.400 61.633 62.300 -0.446 0.000 0.881 396 V CB 1.663 32.953 31.823 -0.889 0.000 0.982 396 V HN 0.744 nan 8.190 nan 0.000 0.451 397 T N 4.661 119.097 114.554 -0.196 0.000 2.749 397 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 397 T C -0.182 174.523 174.700 0.008 0.000 0.970 397 T CA -0.278 61.777 62.100 -0.075 0.000 0.980 397 T CB 1.320 70.174 68.868 -0.022 0.000 0.924 397 T HN 0.353 nan 8.240 nan 0.000 0.456 398 V N 5.367 125.358 119.914 0.129 0.000 2.432 398 V HA 0.347 4.467 4.120 -0.000 0.000 0.271 398 V C 0.470 176.737 176.094 0.288 0.000 1.046 398 V CA -0.771 61.708 62.300 0.298 0.000 0.945 398 V CB 0.786 32.930 31.823 0.536 0.000 0.992 398 V HN 0.792 nan 8.190 nan 0.000 0.471 399 N N 3.775 122.628 118.700 0.255 0.000 2.442 399 N HA 0.710 5.450 4.740 -0.000 0.000 0.274 399 N C -0.959 174.722 175.510 0.284 0.000 1.002 399 N CA -0.097 53.093 53.050 0.233 0.000 0.910 399 N CB 2.111 40.720 38.487 0.203 0.000 1.244 399 N HN 0.795 nan 8.380 nan 0.000 0.492 400 A N 1.938 124.909 122.820 0.252 0.000 2.572 400 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 400 A C -1.053 176.522 177.584 -0.015 0.000 1.072 400 A CA -0.557 51.545 52.037 0.108 0.000 0.691 400 A CB 1.383 20.404 19.000 0.035 0.000 1.291 400 A HN 0.683 nan 8.150 nan 0.000 0.404 401 S N -0.118 115.389 115.700 -0.322 0.000 2.570 401 S HA 0.899 5.369 4.470 -0.000 0.000 0.270 401 S C -1.304 172.885 174.600 -0.686 0.000 1.149 401 S CA -0.622 57.400 58.200 -0.298 0.000 0.837 401 S CB 1.062 64.186 63.200 -0.126 0.000 1.124 401 S HN 0.841 nan 8.310 nan 0.000 0.465 402 F N 0.151 120.066 119.950 -0.057 0.000 2.578 402 F HA 0.730 5.256 4.527 -0.000 0.000 0.311 402 F C -0.667 174.961 175.800 -0.286 0.000 1.094 402 F CA -0.896 57.016 58.000 -0.147 0.000 0.923 402 F CB 2.503 41.400 39.000 -0.171 0.000 1.230 402 F HN 0.516 nan 8.300 nan 0.000 0.450 403 V N 1.921 121.810 119.914 -0.041 0.000 2.525 403 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 403 V C 0.146 176.253 176.094 0.021 0.000 1.034 403 V CA -0.889 61.361 62.300 -0.084 0.000 0.863 403 V CB 1.756 33.552 31.823 -0.045 0.000 0.999 403 V HN 0.935 nan 8.190 nan 0.000 0.423 404 G N 3.432 112.306 108.800 0.123 0.000 2.467 404 G HA2 0.570 4.530 3.960 -0.000 0.000 0.257 404 G HA3 0.570 4.530 3.960 -0.000 0.000 0.257 404 G C -0.559 174.448 174.900 0.179 0.000 1.227 404 G CA -0.079 45.220 45.100 0.332 0.000 0.835 404 G HN 0.564 nan 8.290 nan 0.000 0.556 405 E N -0.292 119.992 120.200 0.140 0.000 2.392 405 E HA 0.594 4.944 4.350 -0.000 0.000 0.269 405 E C 0.825 177.473 176.600 0.081 0.000 0.924 405 E CA 0.232 56.677 56.400 0.076 0.000 0.784 405 E CB 1.831 31.544 29.700 0.021 0.000 1.292 405 E HN 0.973 nan 8.360 nan 0.000 0.447 406 G N 1.223 110.048 108.800 0.042 0.000 2.591 406 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.298 406 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.298 406 G C 0.952 175.863 174.900 0.019 0.000 1.195 406 G CA 0.678 45.793 45.100 0.026 0.000 0.989 406 G HN 0.697 nan 8.290 nan 0.000 0.551 407 G N -1.327 107.477 108.800 0.007 0.000 2.471 407 G HA2 0.094 4.054 3.960 -0.000 0.000 0.219 407 G HA3 0.094 4.054 3.960 -0.000 0.000 0.219 407 G C 1.318 176.095 174.900 -0.206 0.000 1.125 407 G CA 1.583 46.625 45.100 -0.096 0.000 0.775 407 G HN 0.625 nan 8.290 nan 0.000 0.548 408 Y N -0.552 119.700 120.300 -0.081 0.000 2.493 408 Y HA 0.297 4.847 4.550 -0.000 0.000 0.275 408 Y C 2.456 178.386 175.900 0.049 0.000 1.183 408 Y CA -0.337 57.719 58.100 -0.074 0.000 1.258 408 Y CB 0.248 38.639 38.460 -0.115 0.000 1.108 408 Y HN 0.075 nan 8.280 nan 0.000 0.521 409 R N 0.333 120.909 120.500 0.127 0.000 2.075 409 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 409 R C 0.093 176.477 176.300 0.140 0.000 1.126 409 R CA 1.078 57.258 56.100 0.133 0.000 0.963 409 R CB 0.130 30.471 30.300 0.068 0.000 0.858 409 R HN 0.098 nan 8.270 nan 0.000 0.435 410 I N 2.375 122.982 120.570 0.061 0.000 2.378 410 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 410 I C -0.301 175.800 176.117 -0.026 0.000 0.992 410 I CA -0.852 60.477 61.300 0.048 0.000 1.154 410 I CB 1.832 39.838 38.000 0.010 0.000 1.315 410 I HN -0.058 nan 8.210 nan 0.000 0.448 411 V N 3.195 123.116 119.914 0.011 0.000 2.667 411 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 411 V C 0.014 176.095 176.094 -0.020 0.000 1.048 411 V CA -0.452 61.789 62.300 -0.098 0.000 0.928 411 V CB 1.639 33.380 31.823 -0.137 0.000 1.004 411 V HN 0.830 nan 8.190 nan 0.000 0.444 412 S N 3.010 118.662 115.700 -0.079 0.000 2.704 412 S HA 0.702 5.172 4.470 -0.000 0.000 0.305 412 S C -1.931 172.686 174.600 0.028 0.000 1.107 412 S CA -1.512 56.677 58.200 -0.017 0.000 0.993 412 S CB 1.782 64.953 63.200 -0.049 0.000 1.110 412 S HN 0.618 nan 8.310 nan 0.000 0.534 413 P HA -0.017 nan 4.420 nan 0.000 0.221 413 P C 1.117 178.462 177.300 0.074 0.000 1.145 413 P CA 1.321 64.481 63.100 0.101 0.000 0.795 413 P CB -0.339 31.403 31.700 0.071 0.000 0.775 414 T N -5.071 109.488 114.554 0.008 0.000 3.129 414 T HA 0.052 4.402 4.350 -0.000 0.000 0.251 414 T C 0.833 175.488 174.700 -0.073 0.000 1.117 414 T CA -0.266 61.825 62.100 -0.016 0.000 1.034 414 T CB -0.682 68.170 68.868 -0.026 0.000 0.968 414 T HN -0.030 nan 8.240 nan 0.000 0.526 415 Q N 2.816 122.521 119.800 -0.159 0.000 2.286 415 Q HA 0.194 4.534 4.340 -0.000 0.000 0.290 415 Q C 0.132 175.963 176.000 -0.282 0.000 1.049 415 Q CA 0.040 55.622 55.803 -0.368 0.000 0.923 415 Q CB 0.459 28.707 28.738 -0.816 0.000 1.183 415 Q HN 0.383 nan 8.270 nan 0.000 0.383 416 S N 3.811 119.408 115.700 -0.170 0.000 2.565 416 S HA 0.185 4.655 4.470 -0.000 0.000 0.274 416 S C -0.368 174.272 174.600 0.068 0.000 1.309 416 S CA -0.916 57.275 58.200 -0.016 0.000 1.043 416 S CB 0.497 63.707 63.200 0.017 0.000 0.939 416 S HN 0.735 nan 8.310 nan 0.000 0.504 417 Q N 3.015 122.921 119.800 0.177 0.000 2.474 417 Q HA 0.301 4.641 4.340 -0.000 0.000 0.256 417 Q C -0.643 175.537 176.000 0.300 0.000 1.048 417 Q CA 0.016 55.973 55.803 0.256 0.000 0.922 417 Q CB 0.074 28.921 28.738 0.183 0.000 1.288 417 Q HN 0.695 nan 8.270 nan 0.000 0.484 418 F N -2.576 117.506 119.950 0.220 0.000 2.693 418 F HA 0.640 5.167 4.527 -0.000 0.000 0.309 418 F C -1.438 174.478 175.800 0.192 0.000 1.129 418 F CA -1.045 57.049 58.000 0.156 0.000 0.948 418 F CB 1.229 40.289 39.000 0.099 0.000 1.315 418 F HN 0.390 nan 8.300 nan 0.000 0.447 419 S N 1.969 117.885 115.700 0.361 0.000 2.454 419 S HA 0.720 5.190 4.470 -0.000 0.000 0.306 419 S C -0.890 173.908 174.600 0.330 0.000 1.100 419 S CA -0.705 57.636 58.200 0.236 0.000 1.087 419 S CB 1.245 64.508 63.200 0.104 0.000 1.019 419 S HN 0.613 nan 8.310 nan 0.000 0.480 420 L N 4.641 126.066 121.223 0.336 0.000 2.277 420 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 420 L C -0.746 176.259 176.870 0.225 0.000 1.028 420 L CA -0.293 54.738 54.840 0.318 0.000 0.835 420 L CB 0.550 42.867 42.059 0.430 0.000 1.215 420 L HN 0.503 nan 8.230 nan 0.000 0.425 421 I N 3.761 124.400 120.570 0.114 0.000 2.331 421 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 421 I C 0.082 176.181 176.117 -0.028 0.000 0.998 421 I CA -0.236 61.078 61.300 0.023 0.000 1.267 421 I CB 1.373 39.363 38.000 -0.016 0.000 1.386 421 I HN 0.511 nan 8.210 nan 0.000 0.476 422 M N 6.165 125.718 119.600 -0.078 0.000 2.113 422 M HA 0.343 4.823 4.480 -0.000 0.000 0.352 422 M C -0.494 175.585 176.300 -0.368 0.000 1.170 422 M CA -0.213 54.914 55.300 -0.289 0.000 1.053 422 M CB 0.869 33.285 32.600 -0.306 0.000 1.601 422 M HN 0.486 nan 8.290 nan 0.000 0.459 423 E N 3.179 123.112 120.200 -0.446 0.000 2.145 423 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 423 E C -1.514 174.856 176.600 -0.384 0.000 0.906 423 E CA -0.320 55.911 56.400 -0.281 0.000 0.761 423 E CB 1.607 31.214 29.700 -0.155 0.000 1.116 423 E HN 0.395 nan 8.360 nan 0.000 0.408 424 F N 1.934 121.927 119.950 0.071 0.000 2.508 424 F HA 0.189 4.716 4.527 -0.000 0.000 0.325 424 F C 0.715 176.611 175.800 0.160 0.000 1.090 424 F CA -1.138 56.952 58.000 0.150 0.000 0.945 424 F CB 1.144 40.282 39.000 0.229 0.000 1.156 424 F HN 0.390 nan 8.300 nan 0.000 0.463 425 D N 0.921 121.541 120.400 0.366 0.000 2.414 425 D HA 0.001 4.641 4.640 -0.000 0.000 0.251 425 D C 0.991 177.419 176.300 0.213 0.000 1.252 425 D CA -0.399 53.739 54.000 0.230 0.000 0.999 425 D CB 0.353 41.301 40.800 0.247 0.000 1.093 425 D HN 0.612 nan 8.370 nan 0.000 0.515 426 Q N -0.441 119.324 119.800 -0.058 0.000 2.437 426 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 426 Q C 0.622 176.490 176.000 -0.221 0.000 0.972 426 Q CA 1.023 56.687 55.803 -0.232 0.000 0.903 426 Q CB -0.507 27.933 28.738 -0.497 0.000 0.967 426 Q HN 0.535 nan 8.270 nan 0.000 0.486 427 F N 0.271 120.375 119.950 0.258 0.000 2.641 427 F HA 0.469 4.996 4.527 -0.000 0.000 0.302 427 F C 1.409 177.371 175.800 0.271 0.000 1.098 427 F CA 0.047 58.182 58.000 0.225 0.000 1.318 427 F CB 0.609 39.695 39.000 0.143 0.000 1.035 427 F HN 0.201 nan 8.300 nan 0.000 0.551 428 G N 0.359 109.421 108.800 0.436 0.000 2.148 428 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 428 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 428 G C 0.114 175.390 174.900 0.627 0.000 0.981 428 G CA -0.357 44.968 45.100 0.375 0.000 0.670 428 G HN 0.404 nan 8.290 nan 0.000 0.528 429 Q N -0.271 119.918 119.800 0.648 0.000 2.279 429 Q HA 0.569 4.909 4.340 -0.000 0.000 0.256 429 Q C 0.236 176.613 176.000 0.629 0.000 0.937 429 Q CA -0.850 55.362 55.803 0.682 0.000 0.933 429 Q CB 2.126 31.136 28.738 0.454 0.000 1.189 429 Q HN 0.352 nan 8.270 nan 0.000 0.417 430 L N 3.169 124.754 121.223 0.603 0.000 2.499 430 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 430 L C -0.370 176.521 176.870 0.035 0.000 1.195 430 L CA 0.888 55.773 54.840 0.074 0.000 0.882 430 L CB 0.271 42.190 42.059 -0.234 0.000 1.133 430 L HN 0.636 nan 8.230 nan 0.000 0.483 431 M N 2.928 122.476 119.600 -0.087 0.000 2.245 431 M HA 0.211 4.691 4.480 -0.000 0.000 0.292 431 M C 1.380 177.631 176.300 -0.081 0.000 1.176 431 M CA 0.028 55.308 55.300 -0.034 0.000 1.035 431 M CB 1.321 33.902 32.600 -0.031 0.000 1.440 431 M HN 0.766 nan 8.290 nan 0.000 0.494 432 S N -1.917 113.752 115.700 -0.053 0.000 2.593 432 S HA -0.033 4.437 4.470 -0.000 0.000 0.217 432 S C 1.277 175.808 174.600 -0.115 0.000 0.966 432 S CA 0.649 58.804 58.200 -0.074 0.000 0.914 432 S CB -0.767 62.405 63.200 -0.047 0.000 0.776 432 S HN 0.871 nan 8.310 nan 0.000 0.523 433 T N -1.739 112.750 114.554 -0.110 0.000 3.037 433 T HA 0.368 4.718 4.350 -0.000 0.000 0.251 433 T C 1.121 175.745 174.700 -0.126 0.000 1.079 433 T CA 0.239 62.271 62.100 -0.113 0.000 1.067 433 T CB -0.310 68.511 68.868 -0.079 0.000 0.948 433 T HN 0.402 nan 8.240 nan 0.000 0.496 434 G N 1.118 109.835 108.800 -0.138 0.000 2.621 434 G HA2 0.306 4.266 3.960 -0.000 0.000 0.271 434 G HA3 0.306 4.266 3.960 -0.000 0.000 0.271 434 G C 0.393 175.239 174.900 -0.089 0.000 1.236 434 G CA -0.622 44.408 45.100 -0.117 0.000 0.958 434 G HN 0.283 nan 8.290 nan 0.000 0.512 435 N N -1.209 117.483 118.700 -0.014 0.000 2.244 435 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 435 N C 0.390 175.991 175.510 0.151 0.000 1.016 435 N CA 0.746 53.847 53.050 0.085 0.000 0.866 435 N CB 0.005 38.569 38.487 0.128 0.000 0.980 435 N HN 0.370 nan 8.380 nan 0.000 0.430 436 I N 0.767 121.370 120.570 0.055 0.000 2.378 436 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 436 I C -0.728 175.311 176.117 -0.130 0.000 0.992 436 I CA -0.884 60.426 61.300 0.017 0.000 1.154 436 I CB 1.574 39.572 38.000 -0.004 0.000 1.315 436 I HN 0.165 nan 8.210 nan 0.000 0.448 437 N N 1.611 120.249 118.700 -0.103 0.000 3.039 437 N HA 0.248 4.988 4.740 -0.000 0.000 0.257 437 N C 0.234 175.693 175.510 -0.086 0.000 1.497 437 N CA -0.655 52.302 53.050 -0.155 0.000 0.861 437 N CB 0.875 39.279 38.487 -0.138 0.000 1.479 437 N HN 0.339 nan 8.380 nan 0.000 0.547 438 S N -2.152 113.515 115.700 -0.054 0.000 2.547 438 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 438 S C 1.346 175.990 174.600 0.073 0.000 0.980 438 S CA 1.105 59.335 58.200 0.050 0.000 0.941 438 S CB -1.358 61.892 63.200 0.084 0.000 0.763 438 S HN 0.817 nan 8.310 nan 0.000 0.532 439 T N -0.428 114.152 114.554 0.043 0.000 3.072 439 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 439 T C 0.883 175.644 174.700 0.101 0.000 1.127 439 T CA 0.833 62.972 62.100 0.065 0.000 1.107 439 T CB -0.661 68.235 68.868 0.047 0.000 0.910 439 T HN 0.586 nan 8.240 nan 0.000 0.513 440 T N 0.087 114.710 114.554 0.115 0.000 2.942 440 T HA 0.437 4.787 4.350 -0.000 0.000 0.289 440 T C -0.277 174.512 174.700 0.148 0.000 1.044 440 T CA -0.604 61.567 62.100 0.119 0.000 1.023 440 T CB 1.509 70.446 68.868 0.115 0.000 1.123 440 T HN 0.041 nan 8.240 nan 0.000 0.512 441 T N 4.010 118.635 114.554 0.118 0.000 2.792 441 T HA 0.222 4.572 4.350 -0.000 0.000 0.286 441 T C -0.873 173.954 174.700 0.211 0.000 0.970 441 T CA 0.130 62.301 62.100 0.118 0.000 1.187 441 T CB -0.641 68.245 68.868 0.030 0.000 0.915 441 T HN 0.536 nan 8.240 nan 0.000 0.529 442 W N 2.643 123.948 121.300 0.009 0.000 3.573 442 W HA 0.506 5.166 4.660 -0.000 0.000 0.306 442 W C -0.411 176.142 176.519 0.056 0.000 1.227 442 W CA -0.586 56.765 57.345 0.010 0.000 1.212 442 W CB 1.669 31.152 29.460 0.039 0.000 1.331 442 W HN 0.927 nan 8.180 nan 0.000 0.524 443 G N 2.502 110.848 108.800 -0.757 0.000 2.335 443 G HA2 0.144 4.104 3.960 -0.000 0.000 0.291 443 G HA3 0.144 4.104 3.960 -0.000 0.000 0.291 443 G C -1.796 172.760 174.900 -0.574 0.000 1.261 443 G CA -0.929 43.844 45.100 -0.545 0.000 0.871 443 G HN 0.480 nan 8.290 nan 0.000 0.491 444 E N 0.211 120.252 120.200 -0.265 0.000 2.301 444 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 444 E C -0.300 176.245 176.600 -0.091 0.000 1.030 444 E CA -0.556 55.705 56.400 -0.233 0.000 0.852 444 E CB 0.920 30.638 29.700 0.029 0.000 1.060 444 E HN 0.426 nan 8.360 nan 0.000 0.401 445 K N 5.737 125.950 120.400 -0.313 0.000 2.264 445 K HA 0.300 4.620 4.320 -0.000 0.000 0.277 445 K C -2.382 174.089 176.600 -0.216 0.000 1.067 445 K CA -2.144 53.904 56.287 -0.398 0.000 0.900 445 K CB 0.848 32.619 32.500 -1.216 0.000 1.124 445 K HN 0.308 nan 8.250 nan 0.000 0.469 446 P HA -0.040 nan 4.420 nan 0.000 0.271 446 P C -0.988 176.309 177.300 -0.005 0.000 1.216 446 P CA -0.345 62.760 63.100 0.008 0.000 0.776 446 P CB 0.364 32.094 31.700 0.050 0.000 0.881 447 W N 2.986 124.227 121.300 -0.099 0.000 2.347 447 W HA 0.328 4.988 4.660 -0.000 0.000 0.333 447 W C 1.221 177.704 176.519 -0.059 0.000 1.383 447 W CA 2.292 59.582 57.345 -0.092 0.000 1.283 447 W CB -0.082 29.336 29.460 -0.070 0.000 1.253 447 W HN 0.811 nan 8.180 nan 0.000 0.563 448 G N 3.241 111.686 108.800 -0.592 0.000 2.238 448 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 448 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 448 G C -0.405 174.347 174.900 -0.246 0.000 0.996 448 G CA 0.124 44.949 45.100 -0.458 0.000 0.632 448 G HN 1.070 nan 8.290 nan 0.000 0.503 449 N N -1.311 117.288 118.700 -0.169 0.000 3.039 449 N HA 0.509 5.249 4.740 -0.000 0.000 0.257 449 N C -0.383 175.121 175.510 -0.010 0.000 1.497 449 N CA -0.749 52.257 53.050 -0.073 0.000 0.861 449 N CB 0.088 38.567 38.487 -0.013 0.000 1.479 449 N HN -0.141 nan 8.380 nan 0.000 0.547 450 N N -0.887 117.872 118.700 0.097 0.000 2.273 450 N HA 0.116 4.856 4.740 -0.000 0.000 0.231 450 N C -0.451 175.269 175.510 0.351 0.000 1.134 450 N CA 0.040 53.275 53.050 0.308 0.000 0.856 450 N CB -0.086 38.553 38.487 0.254 0.000 1.068 450 N HN 0.804 nan 8.380 nan 0.000 0.510 451 T N -2.065 112.625 114.554 0.227 0.000 2.766 451 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 451 T C 0.409 175.286 174.700 0.295 0.000 1.024 451 T CA -0.434 61.777 62.100 0.185 0.000 1.018 451 T CB 1.286 70.223 68.868 0.115 0.000 1.002 451 T HN -0.195 nan 8.240 nan 0.000 0.532 452 V N 2.427 122.445 119.914 0.174 0.000 2.376 452 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 452 V C -0.482 175.685 176.094 0.121 0.000 1.015 452 V CA -0.874 61.524 62.300 0.163 0.000 0.834 452 V CB 1.359 33.181 31.823 -0.003 0.000 1.001 452 V HN 0.812 nan 8.190 nan 0.000 0.428 453 Q N 6.933 126.816 119.800 0.138 0.000 2.360 453 Q HA 0.322 4.662 4.340 -0.000 0.000 0.254 453 Q C -1.773 174.374 176.000 0.246 0.000 0.975 453 Q CA -2.106 53.794 55.803 0.162 0.000 0.912 453 Q CB 1.975 30.811 28.738 0.164 0.000 1.212 453 Q HN 0.453 nan 8.270 nan 0.000 0.452 454 P HA -0.037 nan 4.420 nan 0.000 0.235 454 P C 0.262 177.730 177.300 0.280 0.000 1.177 454 P CA 0.218 63.497 63.100 0.299 0.000 0.785 454 P CB 0.633 32.447 31.700 0.189 0.000 0.885 455 R N 1.946 122.534 120.500 0.147 0.000 2.404 455 R HA 0.173 4.513 4.340 -0.000 0.000 0.315 455 R C -2.050 174.072 176.300 -0.298 0.000 1.032 455 R CA -1.392 54.688 56.100 -0.032 0.000 0.992 455 R CB -0.108 30.179 30.300 -0.020 0.000 0.959 455 R HN 0.081 nan 8.270 nan 0.000 0.428 456 P HA 0.065 nan 4.420 nan 0.000 0.272 456 P C -0.960 175.676 177.300 -1.108 0.000 1.223 456 P CA -0.278 61.977 63.100 -1.409 0.000 0.784 456 P CB 1.306 32.484 31.700 -0.871 0.000 0.923 457 S N -0.715 114.105 115.700 -1.466 0.000 2.595 457 S HA 0.283 4.753 4.470 -0.000 0.000 0.281 457 S C 1.033 175.312 174.600 -0.535 0.000 1.117 457 S CA -0.600 57.134 58.200 -0.778 0.000 0.873 457 S CB 0.533 63.525 63.200 -0.346 0.000 1.108 457 S HN 0.434 nan 8.310 nan 0.000 0.477 458 H N 1.613 120.612 119.070 -0.119 0.000 2.456 458 H HA -0.065 4.491 4.556 -0.000 0.000 0.296 458 H C 2.060 177.453 175.328 0.109 0.000 1.079 458 H CA 1.872 57.930 56.048 0.017 0.000 1.322 458 H CB -0.779 28.994 29.762 0.019 0.000 1.388 458 H HN 0.772 nan 8.280 nan 0.000 0.538 459 T N -1.851 112.842 114.554 0.231 0.000 2.977 459 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 459 T C 1.655 176.555 174.700 0.334 0.000 1.105 459 T CA 0.559 62.807 62.100 0.247 0.000 1.116 459 T CB -0.397 68.606 68.868 0.225 0.000 0.878 459 T HN 0.261 nan 8.240 nan 0.000 0.509 460 W N 2.202 123.535 121.300 0.054 0.000 2.374 460 W HA 0.185 4.845 4.660 -0.000 0.000 0.288 460 W C 2.411 178.940 176.519 0.017 0.000 1.218 460 W CA -0.129 57.241 57.345 0.041 0.000 1.245 460 W CB -0.633 28.875 29.460 0.079 0.000 1.126 460 W HN 0.299 nan 8.180 nan 0.000 0.545 461 K N 0.537 121.107 120.400 0.282 0.000 2.152 461 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 461 K C 1.790 178.394 176.600 0.006 0.000 1.048 461 K CA 1.274 57.637 56.287 0.127 0.000 0.933 461 K CB -0.455 32.155 32.500 0.183 0.000 0.721 461 K HN 0.144 nan 8.250 nan 0.000 0.447 462 L N 0.142 121.397 121.223 0.054 0.000 2.353 462 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 462 L C 2.020 178.867 176.870 -0.038 0.000 1.133 462 L CA 0.387 55.234 54.840 0.013 0.000 0.798 462 L CB -0.296 41.786 42.059 0.038 0.000 0.922 462 L HN 0.324 nan 8.230 nan 0.000 0.445 463 C N -0.701 118.558 119.300 -0.068 0.000 2.618 463 C HA 0.152 4.612 4.460 -0.000 0.000 0.264 463 C C 1.405 176.327 174.990 -0.114 0.000 1.334 463 C CA -0.511 58.446 59.018 -0.102 0.000 1.731 463 C CB -0.645 27.021 27.740 -0.124 0.000 1.852 463 C HN 0.298 nan 8.230 nan 0.000 0.566 464 M N 2.433 121.875 119.600 -0.262 0.000 2.255 464 M HA 0.263 4.743 4.480 -0.000 0.000 0.336 464 M C -2.428 173.740 176.300 -0.220 0.000 1.135 464 M CA -2.627 52.364 55.300 -0.515 0.000 1.145 464 M CB -0.300 31.523 32.600 -1.295 0.000 1.473 464 M HN -0.155 nan 8.290 nan 0.000 0.462 465 P HA 0.002 nan 4.420 nan 0.000 0.275 465 P C -0.240 177.167 177.300 0.179 0.000 1.276 465 P CA -0.181 62.857 63.100 -0.104 0.000 0.782 465 P CB -0.158 31.145 31.700 -0.662 0.000 0.851 466 N N 4.159 123.053 118.700 0.323 0.000 2.160 466 N HA -0.166 4.574 4.740 -0.000 0.000 0.283 466 N C 1.499 177.200 175.510 0.318 0.000 1.363 466 N CA 0.381 53.599 53.050 0.280 0.000 0.848 466 N CB 0.470 39.080 38.487 0.206 0.000 1.127 466 N HN 0.433 nan 8.380 nan 0.000 0.493 467 R N 2.936 123.622 120.500 0.310 0.000 2.189 467 R HA -0.059 4.281 4.340 -0.000 0.000 0.218 467 R C 1.427 177.794 176.300 0.112 0.000 1.074 467 R CA 1.069 57.309 56.100 0.234 0.000 0.991 467 R CB -0.033 30.363 30.300 0.161 0.000 0.883 467 R HN 0.622 nan 8.270 nan 0.000 0.457 468 E N 0.842 121.087 120.200 0.075 0.000 2.086 468 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 468 E C 1.872 178.447 176.600 -0.043 0.000 0.975 468 E CA 0.724 57.133 56.400 0.015 0.000 0.813 468 E CB 0.264 29.970 29.700 0.010 0.000 0.768 468 E HN 0.204 nan 8.360 nan 0.000 0.457 469 V N 0.462 120.314 119.914 -0.103 0.000 2.295 469 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 469 V C 0.853 176.693 176.094 -0.425 0.000 1.049 469 V CA 1.584 63.684 62.300 -0.332 0.000 1.024 469 V CB -0.397 31.078 31.823 -0.580 0.000 0.648 469 V HN 0.318 nan 8.190 nan 0.000 0.447 470 Y N 0.183 120.498 120.300 0.025 0.000 2.883 470 Y HA 0.246 4.796 4.550 -0.000 0.000 0.385 470 Y C 1.840 177.739 175.900 -0.001 0.000 1.067 470 Y CA 0.075 58.177 58.100 0.003 0.000 1.682 470 Y CB -0.226 38.223 38.460 -0.018 0.000 1.606 470 Y HN 0.224 nan 8.280 nan 0.000 0.508 471 S N -1.542 114.195 115.700 0.062 0.000 2.481 471 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 471 S C 0.939 175.556 174.600 0.028 0.000 0.996 471 S CA 0.664 58.885 58.200 0.035 0.000 0.942 471 S CB -0.356 62.848 63.200 0.006 0.000 0.768 471 S HN 0.461 nan 8.310 nan 0.000 0.520 472 T N -0.756 113.821 114.554 0.039 0.000 2.907 472 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 472 T C -3.486 171.246 174.700 0.053 0.000 1.043 472 T CA -2.313 59.805 62.100 0.029 0.000 1.003 472 T CB 1.475 70.351 68.868 0.014 0.000 1.084 472 T HN -0.098 nan 8.240 nan 0.000 0.483 473 P HA 0.496 nan 4.420 nan 0.000 0.268 473 P C -0.969 176.348 177.300 0.029 0.000 1.205 473 P CA -0.313 62.793 63.100 0.009 0.000 0.771 473 P CB 0.414 32.097 31.700 -0.028 0.000 0.858 474 A N 1.877 124.713 122.820 0.026 0.000 2.350 474 A HA 0.886 5.206 4.320 -0.000 0.000 0.318 474 A C -0.921 176.627 177.584 -0.059 0.000 1.132 474 A CA -0.488 51.575 52.037 0.043 0.000 0.811 474 A CB 1.505 20.624 19.000 0.198 0.000 1.313 474 A HN 0.568 nan 8.150 nan 0.000 0.454 475 A N 0.005 122.802 122.820 -0.039 0.000 2.549 475 A HA 0.811 5.131 4.320 -0.000 0.000 0.297 475 A C -0.659 176.903 177.584 -0.037 0.000 1.061 475 A CA -0.430 51.555 52.037 -0.086 0.000 0.690 475 A CB 1.449 20.401 19.000 -0.080 0.000 1.287 475 A HN 0.941 nan 8.150 nan 0.000 0.402 476 T N 1.944 116.463 114.554 -0.058 0.000 2.881 476 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 476 T C -0.758 173.999 174.700 0.094 0.000 0.990 476 T CA 0.004 62.143 62.100 0.065 0.000 0.976 476 T CB 0.897 69.888 68.868 0.205 0.000 0.970 476 T HN 0.644 nan 8.240 nan 0.000 0.438 477 I N 3.111 123.733 120.570 0.087 0.000 2.306 477 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 477 I C -0.246 175.938 176.117 0.112 0.000 1.036 477 I CA 0.017 61.364 61.300 0.078 0.000 1.221 477 I CB 0.315 38.327 38.000 0.020 0.000 1.385 477 I HN 0.470 nan 8.210 nan 0.000 0.472 478 S N 7.016 122.818 115.700 0.170 0.000 2.565 478 S HA 0.452 4.922 4.470 -0.000 0.000 0.290 478 S C -0.158 174.476 174.600 0.057 0.000 1.150 478 S CA -0.714 57.545 58.200 0.098 0.000 1.058 478 S CB 1.448 64.677 63.200 0.048 0.000 1.032 478 S HN 0.711 nan 8.310 nan 0.000 0.510 479 R N 0.465 120.981 120.500 0.027 0.000 2.698 479 R HA 0.133 4.473 4.340 -0.000 0.000 0.266 479 R C -0.815 175.505 176.300 0.032 0.000 1.026 479 R CA 0.250 56.362 56.100 0.020 0.000 1.102 479 R CB 0.003 30.310 30.300 0.012 0.000 0.978 479 R HN 0.619 nan 8.270 nan 0.000 0.436 480 C N 4.797 124.124 119.300 0.044 0.000 2.789 480 C HA 0.476 4.936 4.460 -0.000 0.000 0.324 480 C C 0.413 175.448 174.990 0.075 0.000 1.042 480 C CA -0.203 58.865 59.018 0.083 0.000 1.396 480 C CB -0.160 27.668 27.740 0.145 0.000 1.870 480 C HN 1.002 nan 8.230 nan 0.000 0.470 481 G N 4.823 113.658 108.800 0.057 0.000 2.432 481 G HA2 0.456 4.416 3.960 -0.000 0.000 0.239 481 G HA3 0.456 4.416 3.960 -0.000 0.000 0.239 481 G C -0.652 174.288 174.900 0.066 0.000 1.291 481 G CA -0.106 45.024 45.100 0.050 0.000 0.863 481 G HN 0.852 nan 8.290 nan 0.000 0.560 482 L N 1.604 122.871 121.223 0.074 0.000 2.346 482 L HA 0.299 4.639 4.340 -0.000 0.000 0.276 482 L C 0.321 177.229 176.870 0.063 0.000 1.006 482 L CA -0.766 54.126 54.840 0.088 0.000 0.817 482 L CB 1.884 44.042 42.059 0.164 0.000 1.272 482 L HN 0.624 nan 8.230 nan 0.000 0.421 483 D N 1.148 121.574 120.400 0.043 0.000 2.701 483 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 483 D C 1.171 177.485 176.300 0.024 0.000 1.155 483 D CA 1.018 55.037 54.000 0.032 0.000 0.649 483 D CB -0.221 40.608 40.800 0.048 0.000 1.050 483 D HN 0.609 nan 8.370 nan 0.000 0.425 484 S N -0.953 114.758 115.700 0.018 0.000 2.382 484 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 484 S C 2.125 176.730 174.600 0.008 0.000 1.027 484 S CA 1.127 59.336 58.200 0.015 0.000 0.991 484 S CB 0.005 63.211 63.200 0.011 0.000 0.823 484 S HN 0.549 nan 8.310 nan 0.000 0.469 485 I N 1.591 122.162 120.570 0.002 0.000 2.163 485 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 485 I C 2.727 178.846 176.117 0.002 0.000 1.081 485 I CA 1.166 62.465 61.300 -0.002 0.000 1.353 485 I CB -0.533 37.462 38.000 -0.008 0.000 1.054 485 I HN 0.263 nan 8.210 nan 0.000 0.407 486 A N 0.630 123.453 122.820 0.005 0.000 1.902 486 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 486 A C 2.226 179.817 177.584 0.012 0.000 1.181 486 A CA 2.058 54.100 52.037 0.008 0.000 0.623 486 A CB -1.003 18.003 19.000 0.011 0.000 0.818 486 A HN 0.396 nan 8.150 nan 0.000 0.443 487 V N -3.308 116.616 119.914 0.016 0.000 3.623 487 V HA 0.182 4.302 4.120 -0.000 0.000 0.271 487 V C 0.478 176.581 176.094 0.015 0.000 1.248 487 V CA 0.943 63.254 62.300 0.019 0.000 1.156 487 V CB -0.799 31.040 31.823 0.026 0.000 0.870 487 V HN 0.508 nan 8.190 nan 0.000 0.453 488 D N 1.359 121.765 120.400 0.011 0.000 2.689 488 D HA -0.139 4.501 4.640 -0.000 0.000 0.237 488 D C 1.275 177.581 176.300 0.009 0.000 1.148 488 D CA 1.457 55.462 54.000 0.008 0.000 0.656 488 D CB -1.465 39.339 40.800 0.007 0.000 1.050 488 D HN 1.502 nan 8.370 nan 0.000 0.426 489 G N -1.190 107.617 108.800 0.012 0.000 2.225 489 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.267 489 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.267 489 G C 0.586 175.495 174.900 0.014 0.000 1.024 489 G CA 0.750 45.858 45.100 0.013 0.000 0.784 489 G HN 1.442 nan 8.290 nan 0.000 0.507 490 A N 0.037 122.867 122.820 0.017 0.000 2.540 490 A HA 0.528 4.848 4.320 -0.000 0.000 0.239 490 A C 0.128 177.723 177.584 0.019 0.000 1.061 490 A CA 0.151 52.199 52.037 0.017 0.000 0.758 490 A CB 0.421 19.433 19.000 0.020 0.000 0.991 490 A HN 0.203 nan 8.150 nan 0.000 0.502 491 P HA -0.107 nan 4.420 nan 0.000 0.218 491 P C 1.059 178.371 177.300 0.020 0.000 1.149 491 P CA 1.709 64.819 63.100 0.016 0.000 0.817 491 P CB 0.062 31.770 31.700 0.014 0.000 0.785 492 S N -1.462 114.251 115.700 0.022 0.000 2.685 492 S HA 0.204 4.674 4.470 -0.000 0.000 0.240 492 S C 1.004 175.625 174.600 0.036 0.000 0.967 492 S CA -0.371 57.845 58.200 0.027 0.000 1.009 492 S CB -0.567 62.648 63.200 0.026 0.000 0.776 492 S HN -0.054 nan 8.310 nan 0.000 0.467 493 R N 0.655 121.177 120.500 0.037 0.000 2.629 493 R HA 0.401 4.741 4.340 -0.000 0.000 0.386 493 R C -0.525 175.806 176.300 0.051 0.000 1.071 493 R CA -0.099 56.031 56.100 0.050 0.000 1.104 493 R CB 0.500 30.828 30.300 0.048 0.000 1.370 493 R HN 0.299 nan 8.270 nan 0.000 0.574 494 S N 1.155 116.876 115.700 0.035 0.000 2.501 494 S HA 0.609 5.079 4.470 -0.000 0.000 0.301 494 S C 0.367 174.964 174.600 -0.005 0.000 1.096 494 S CA -0.711 57.504 58.200 0.026 0.000 1.063 494 S CB 1.384 64.595 63.200 0.019 0.000 1.042 494 S HN 0.309 nan 8.310 nan 0.000 0.494 495 I N 0.020 120.571 120.570 -0.032 0.000 3.775 495 I HA 0.743 4.913 4.170 -0.000 0.000 0.272 495 I C -0.938 175.131 176.117 -0.079 0.000 1.292 495 I CA -0.906 60.310 61.300 -0.139 0.000 1.050 495 I CB 1.016 38.771 38.000 -0.408 0.000 1.422 495 I HN 0.259 nan 8.210 nan 0.000 0.561 496 D N 0.701 121.030 120.400 -0.119 0.000 2.481 496 D HA 0.417 5.057 4.640 -0.000 0.000 0.244 496 D C -1.625 174.634 176.300 -0.069 0.000 1.057 496 D CA -0.075 53.891 54.000 -0.057 0.000 0.848 496 D CB 2.205 42.971 40.800 -0.055 0.000 1.388 496 D HN 0.675 nan 8.370 nan 0.000 0.475 497 C N 3.136 122.416 119.300 -0.034 0.000 2.369 497 C HA 0.696 5.156 4.460 -0.000 0.000 0.322 497 C C -0.536 174.431 174.990 -0.037 0.000 1.258 497 C CA -0.642 58.281 59.018 -0.158 0.000 1.487 497 C CB -0.058 27.629 27.740 -0.089 0.000 2.165 497 C HN 0.660 nan 8.230 nan 0.000 0.483 498 M N 6.408 125.900 119.600 -0.180 0.000 2.243 498 M HA 0.543 5.023 4.480 -0.000 0.000 0.324 498 M C -1.289 174.795 176.300 -0.360 0.000 1.031 498 M CA -0.687 54.515 55.300 -0.163 0.000 0.949 498 M CB 1.225 33.741 32.600 -0.140 0.000 1.615 498 M HN 0.739 nan 8.290 nan 0.000 0.430 499 L N 6.919 127.788 121.223 -0.590 0.000 2.290 499 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 499 L C -1.256 175.300 176.870 -0.524 0.000 1.078 499 L CA 0.214 54.536 54.840 -0.862 0.000 0.815 499 L CB 0.680 41.813 42.059 -1.544 0.000 1.162 499 L HN 0.654 nan 8.230 nan 0.000 0.435 500 I N 6.498 126.792 120.570 -0.460 0.000 2.362 500 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 500 I C -0.502 175.402 176.117 -0.354 0.000 0.994 500 I CA -0.485 60.623 61.300 -0.319 0.000 1.158 500 I CB 1.380 39.248 38.000 -0.221 0.000 1.315 500 I HN 0.467 nan 8.210 nan 0.000 0.451 501 I N 6.612 126.971 120.570 -0.353 0.000 2.315 501 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 501 I C 0.284 176.238 176.117 -0.271 0.000 1.006 501 I CA -0.202 60.828 61.300 -0.451 0.000 1.265 501 I CB 0.423 37.990 38.000 -0.723 0.000 1.387 501 I HN 0.608 nan 8.210 nan 0.000 0.475 502 N N 3.512 122.091 118.700 -0.202 0.000 2.740 502 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 502 N C -0.073 175.400 175.510 -0.062 0.000 1.062 502 N CA 0.711 53.713 53.050 -0.080 0.000 0.704 502 N CB -0.840 37.638 38.487 -0.014 0.000 0.968 502 N HN 0.610 nan 8.380 nan 0.000 0.547 503 K N 0.967 121.318 120.400 -0.082 0.000 2.379 503 K HA 0.233 4.553 4.320 -0.000 0.000 0.284 503 K C -2.309 174.262 176.600 -0.048 0.000 1.044 503 K CA -1.291 54.959 56.287 -0.062 0.000 0.974 503 K CB 0.662 33.120 32.500 -0.071 0.000 0.962 503 K HN -0.094 nan 8.250 nan 0.000 0.474 504 P HA 0.050 nan 4.420 nan 0.000 0.268 504 P C -1.541 175.737 177.300 -0.036 0.000 1.205 504 P CA -0.009 63.068 63.100 -0.038 0.000 0.771 504 P CB 0.698 32.377 31.700 -0.034 0.000 0.858 505 K N 2.408 122.786 120.400 -0.036 0.000 2.588 505 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 505 K C 0.436 177.016 176.600 -0.034 0.000 0.972 505 K CA 0.150 56.417 56.287 -0.034 0.000 0.821 505 K CB 0.874 33.352 32.500 -0.037 0.000 1.249 505 K HN 0.589 nan 8.250 nan 0.000 0.442 506 G N 1.814 110.595 108.800 -0.031 0.000 2.634 506 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.309 506 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.309 506 G C 0.506 175.388 174.900 -0.030 0.000 1.265 506 G CA 0.687 45.770 45.100 -0.029 0.000 0.998 506 G HN 1.420 nan 8.290 nan 0.000 0.551 507 V N -1.600 118.298 119.914 -0.028 0.000 3.249 507 V HA 0.751 4.871 4.120 -0.000 0.000 0.338 507 V C 1.215 177.290 176.094 -0.031 0.000 1.363 507 V CA 0.789 63.072 62.300 -0.028 0.000 1.205 507 V CB -0.350 31.462 31.823 -0.018 0.000 1.164 507 V HN 2.109 nan 8.190 nan 0.000 0.458 508 A N 0.619 123.421 122.820 -0.030 0.000 2.407 508 A HA 0.529 4.849 4.320 -0.000 0.000 0.248 508 A C 1.252 178.799 177.584 -0.062 0.000 1.082 508 A CA 0.720 52.746 52.037 -0.019 0.000 0.785 508 A CB 0.439 19.435 19.000 -0.007 0.000 1.020 508 A HN 0.496 nan 8.150 nan 0.000 0.489 509 T N 0.566 115.062 114.554 -0.095 0.000 2.983 509 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 509 T C -0.291 174.144 174.700 -0.442 0.000 1.037 509 T CA 1.308 63.218 62.100 -0.318 0.000 1.142 509 T CB -0.204 68.381 68.868 -0.472 0.000 0.876 509 T HN 0.567 nan 8.240 nan 0.000 0.455 510 Y N 1.502 121.849 120.300 0.077 0.000 2.485 510 Y HA 0.573 5.123 4.550 -0.000 0.000 0.345 510 Y C 0.253 176.236 175.900 0.139 0.000 0.998 510 Y CA -1.465 56.680 58.100 0.076 0.000 1.059 510 Y CB 1.713 40.211 38.460 0.064 0.000 1.234 510 Y HN -0.051 nan 8.280 nan 0.000 0.461 511 T N 0.438 115.110 114.554 0.197 0.000 2.909 511 T HA 0.825 5.175 4.350 -0.000 0.000 0.299 511 T C -1.327 173.369 174.700 -0.006 0.000 1.073 511 T CA -0.847 61.315 62.100 0.102 0.000 0.999 511 T CB 1.280 70.145 68.868 -0.006 0.000 1.098 511 T HN 0.539 nan 8.240 nan 0.000 0.477 512 L N 2.055 123.268 121.223 -0.017 0.000 2.381 512 L HA 0.642 4.982 4.340 -0.000 0.000 0.274 512 L C -0.405 176.299 176.870 -0.277 0.000 0.988 512 L CA -0.757 53.959 54.840 -0.206 0.000 0.824 512 L CB 2.574 44.558 42.059 -0.125 0.000 1.263 512 L HN 0.850 nan 8.230 nan 0.000 0.410 513 T N 2.169 116.473 114.554 -0.417 0.000 2.809 513 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 513 T C -0.610 173.768 174.700 -0.538 0.000 0.992 513 T CA -0.345 61.561 62.100 -0.323 0.000 0.957 513 T CB 0.638 69.381 68.868 -0.208 0.000 0.942 513 T HN 0.072 nan 8.240 nan 0.000 0.439 514 F N 2.752 122.609 119.950 -0.154 0.000 2.371 514 F HA 0.485 5.012 4.527 -0.000 0.000 0.363 514 F C 0.886 176.413 175.800 -0.456 0.000 1.122 514 F CA -0.944 56.851 58.000 -0.343 0.000 1.129 514 F CB 0.811 39.648 39.000 -0.272 0.000 1.173 514 F HN 0.273 nan 8.300 nan 0.000 0.489 515 R N 4.053 124.308 120.500 -0.409 0.000 2.343 515 R HA 0.528 4.868 4.340 -0.000 0.000 0.320 515 R C -1.683 174.311 176.300 -0.511 0.000 0.956 515 R CA -0.533 55.369 56.100 -0.329 0.000 0.836 515 R CB 0.639 30.828 30.300 -0.185 0.000 1.151 515 R HN 0.427 nan 8.270 nan 0.000 0.450 516 F N 5.572 125.304 119.950 -0.364 0.000 2.410 516 F HA 0.448 4.975 4.527 -0.000 0.000 0.349 516 F C -0.078 175.587 175.800 -0.225 0.000 1.117 516 F CA -0.436 57.345 58.000 -0.366 0.000 1.104 516 F CB 1.148 39.813 39.000 -0.559 0.000 1.122 516 F HN 0.215 nan 8.300 nan 0.000 0.483 517 L N 2.552 123.707 121.223 -0.113 0.000 2.359 517 L HA 0.461 4.801 4.340 -0.000 0.000 0.256 517 L C -0.491 176.286 176.870 -0.155 0.000 1.026 517 L CA -1.268 53.542 54.840 -0.049 0.000 0.828 517 L CB 1.831 43.864 42.059 -0.043 0.000 1.406 517 L HN 0.536 nan 8.230 nan 0.000 0.413 518 N N 0.727 119.427 118.700 -0.000 0.000 2.738 518 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 518 N C 0.315 175.799 175.510 -0.044 0.000 1.047 518 N CA 0.744 53.792 53.050 -0.004 0.000 0.707 518 N CB -1.364 37.104 38.487 -0.033 0.000 0.937 518 N HN 0.533 nan 8.380 nan 0.000 0.545 519 F N 1.164 121.134 119.950 0.033 0.000 2.269 519 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 519 F C 2.174 177.990 175.800 0.027 0.000 1.082 519 F CA 1.242 59.262 58.000 0.033 0.000 1.360 519 F CB -0.109 38.901 39.000 0.016 0.000 1.041 519 F HN 0.288 nan 8.300 nan 0.000 0.512 520 N N 1.117 119.928 118.700 0.184 0.000 2.585 520 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 520 N C 1.360 176.912 175.510 0.070 0.000 1.102 520 N CA 0.780 53.895 53.050 0.108 0.000 0.920 520 N CB -0.721 37.815 38.487 0.081 0.000 0.963 520 N HN 0.296 nan 8.380 nan 0.000 0.447 521 R N -0.144 120.389 120.500 0.055 0.000 2.148 521 R HA 0.119 4.459 4.340 -0.000 0.000 0.227 521 R C 0.362 176.689 176.300 0.044 0.000 1.103 521 R CA 0.246 56.367 56.100 0.034 0.000 0.983 521 R CB -0.201 30.105 30.300 0.010 0.000 0.874 521 R HN 0.260 nan 8.270 nan 0.000 0.451 522 L N 1.248 122.511 121.223 0.067 0.000 2.416 522 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 522 L C 1.652 178.558 176.870 0.059 0.000 1.161 522 L CA -0.134 54.750 54.840 0.073 0.000 0.845 522 L CB 1.313 43.440 42.059 0.113 0.000 1.119 522 L HN 0.112 nan 8.230 nan 0.000 0.464 523 S N 0.585 116.314 115.700 0.048 0.000 2.481 523 S HA 0.206 4.676 4.470 -0.000 0.000 0.231 523 S C 0.721 175.343 174.600 0.037 0.000 0.996 523 S CA 0.258 58.480 58.200 0.038 0.000 0.942 523 S CB 0.009 63.228 63.200 0.031 0.000 0.768 523 S HN 0.912 nan 8.310 nan 0.000 0.520 524 G N -0.616 108.211 108.800 0.045 0.000 2.428 524 G HA2 0.484 4.444 3.960 -0.000 0.000 0.304 524 G HA3 0.484 4.444 3.960 -0.000 0.000 0.304 524 G C -0.419 174.510 174.900 0.048 0.000 1.303 524 G CA -0.491 44.633 45.100 0.039 0.000 0.825 524 G HN 0.508 nan 8.290 nan 0.000 0.484 525 G N -0.383 108.438 108.800 0.035 0.000 2.305 525 G HA2 0.491 4.451 3.960 -0.000 0.000 0.243 525 G HA3 0.491 4.451 3.960 -0.000 0.000 0.243 525 G C -0.165 174.769 174.900 0.057 0.000 1.288 525 G CA 0.889 46.011 45.100 0.037 0.000 0.901 525 G HN 0.749 nan 8.290 nan 0.000 0.516 526 T N 2.301 116.907 114.554 0.086 0.000 2.912 526 T HA 0.301 4.651 4.350 -0.000 0.000 0.299 526 T C -0.301 174.485 174.700 0.144 0.000 1.052 526 T CA -0.618 61.548 62.100 0.110 0.000 0.996 526 T CB 1.933 70.882 68.868 0.135 0.000 1.070 526 T HN 0.442 nan 8.240 nan 0.000 0.465 527 L N 3.213 124.510 121.223 0.123 0.000 2.534 527 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 527 L C -0.215 176.783 176.870 0.214 0.000 1.178 527 L CA -0.153 54.769 54.840 0.136 0.000 0.907 527 L CB -0.342 41.766 42.059 0.082 0.000 1.164 527 L HN 0.657 nan 8.230 nan 0.000 0.482 528 F N 6.133 126.132 119.950 0.082 0.000 2.661 528 F HA 0.256 4.783 4.527 -0.000 0.000 0.356 528 F C 0.314 176.171 175.800 0.095 0.000 1.244 528 F CA -0.403 57.664 58.000 0.111 0.000 1.290 528 F CB -0.501 38.586 39.000 0.146 0.000 1.677 528 F HN 0.502 nan 8.300 nan 0.000 0.649 529 K N 3.715 124.061 120.400 -0.090 0.000 2.530 529 K HA 0.225 4.545 4.320 -0.000 0.000 0.230 529 K C -0.027 176.502 176.600 -0.119 0.000 1.002 529 K CA -0.413 55.798 56.287 -0.126 0.000 1.014 529 K CB 0.521 33.002 32.500 -0.033 0.000 1.286 529 K HN 0.488 nan 8.250 nan 0.000 0.480 530 T N 0.380 114.825 114.554 -0.182 0.000 2.828 530 T HA 0.167 4.517 4.350 -0.000 0.000 0.290 530 T C 0.317 175.022 174.700 0.009 0.000 1.019 530 T CA -0.495 61.578 62.100 -0.045 0.000 1.031 530 T CB 0.779 69.692 68.868 0.075 0.000 1.001 530 T HN 0.373 nan 8.240 nan 0.000 0.531 531 D N 0.547 120.973 120.400 0.043 0.000 2.352 531 D HA 0.209 4.849 4.640 -0.000 0.000 0.238 531 D C -0.020 176.303 176.300 0.039 0.000 1.286 531 D CA -0.434 53.583 54.000 0.028 0.000 0.923 531 D CB 0.310 41.127 40.800 0.028 0.000 1.146 531 D HN 0.424 nan 8.370 nan 0.000 0.471 532 V N 1.684 121.601 119.914 0.005 0.000 2.439 532 V HA 0.110 4.230 4.120 -0.000 0.000 0.271 532 V C 0.297 176.400 176.094 0.016 0.000 1.040 532 V CA -0.137 62.169 62.300 0.008 0.000 1.002 532 V CB -0.081 31.730 31.823 -0.021 0.000 1.000 532 V HN 0.207 nan 8.190 nan 0.000 0.477 533 L N 4.946 126.201 121.223 0.053 0.000 2.334 533 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 533 L C 0.183 176.978 176.870 -0.125 0.000 1.036 533 L CA -0.254 54.553 54.840 -0.054 0.000 0.807 533 L CB 1.765 43.853 42.059 0.047 0.000 1.231 533 L HN 0.502 nan 8.230 nan 0.000 0.438 534 T N 1.917 116.257 114.554 -0.357 0.000 2.881 534 T HA 0.643 4.993 4.350 -0.000 0.000 0.291 534 T C -0.772 173.649 174.700 -0.464 0.000 0.990 534 T CA -0.353 61.598 62.100 -0.247 0.000 0.976 534 T CB 0.864 69.667 68.868 -0.108 0.000 0.970 534 T HN 0.147 nan 8.240 nan 0.000 0.438 535 F N 0.559 120.583 119.950 0.124 0.000 2.661 535 F HA 0.821 5.348 4.527 -0.000 0.000 0.347 535 F C 0.731 176.571 175.800 0.067 0.000 1.086 535 F CA -0.938 57.124 58.000 0.104 0.000 1.016 535 F CB 2.060 41.138 39.000 0.130 0.000 1.368 535 F HN 0.290 nan 8.300 nan 0.000 0.505 536 T N 0.282 115.009 114.554 0.289 0.000 2.993 536 T HA 0.563 4.913 4.350 -0.000 0.000 0.312 536 T C -1.903 172.912 174.700 0.191 0.000 1.115 536 T CA -0.665 61.506 62.100 0.118 0.000 1.027 536 T CB 1.214 70.130 68.868 0.082 0.000 1.116 536 T HN 0.539 nan 8.240 nan 0.000 0.464 537 Y N -0.138 120.207 120.300 0.075 0.000 2.625 537 Y HA 0.797 5.347 4.550 -0.000 0.000 0.338 537 Y C -1.012 174.981 175.900 0.155 0.000 1.123 537 Y CA -1.529 56.634 58.100 0.105 0.000 1.046 537 Y CB 0.337 38.713 38.460 -0.140 0.000 1.299 537 Y HN 0.289 nan 8.280 nan 0.000 0.464 538 V N 2.628 122.856 119.914 0.523 0.000 2.508 538 V HA 0.479 4.599 4.120 -0.000 0.000 0.281 538 V C 0.897 177.206 176.094 0.357 0.000 1.041 538 V CA 0.317 62.808 62.300 0.318 0.000 1.016 538 V CB 0.486 32.445 31.823 0.228 0.000 0.984 538 V HN 1.035 nan 8.190 nan 0.000 0.478 539 G N 3.062 111.954 108.800 0.153 0.000 2.572 539 G HA2 0.418 4.378 3.960 -0.000 0.000 0.261 539 G HA3 0.418 4.378 3.960 -0.000 0.000 0.261 539 G C -0.260 174.703 174.900 0.104 0.000 1.197 539 G CA -0.282 44.886 45.100 0.114 0.000 0.870 539 G HN 0.748 nan 8.290 nan 0.000 0.548 540 E N 0.031 120.262 120.200 0.051 0.000 2.373 540 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 540 E C 0.161 176.790 176.600 0.049 0.000 1.073 540 E CA -0.442 55.985 56.400 0.045 0.000 0.894 540 E CB 0.420 30.093 29.700 -0.046 0.000 1.008 540 E HN 0.358 nan 8.360 nan 0.000 0.420 541 N N 2.954 121.693 118.700 0.065 0.000 2.529 541 N HA 0.053 4.793 4.740 -0.000 0.000 0.278 541 N C -0.161 175.389 175.510 0.068 0.000 1.146 541 N CA -0.395 52.689 53.050 0.057 0.000 0.980 541 N CB 1.084 39.602 38.487 0.052 0.000 1.124 541 N HN 0.501 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.838 119.800 0.063 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 542 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481