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 2j1k_1_S 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 0.000 177.571 177.584 -0.022 0.000 1.274 361 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 361 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 362 P HA 0.673 nan 4.420 nan 0.000 0.276 362 P C -0.863 176.416 177.300 -0.034 0.000 1.252 362 P CA -0.300 62.780 63.100 -0.034 0.000 0.802 362 P CB 1.187 32.866 31.700 -0.036 0.000 1.035 363 I N -0.114 120.427 120.570 -0.048 0.000 2.722 363 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 363 I C -1.572 174.470 176.117 -0.124 0.000 1.267 363 I CA -0.295 60.967 61.300 -0.064 0.000 1.036 363 I CB 2.482 40.468 38.000 -0.023 0.000 1.281 363 I HN 0.271 nan 8.210 nan 0.000 0.423 364 T N 7.827 122.266 114.554 -0.192 0.000 2.792 364 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 364 T C -0.356 174.100 174.700 -0.406 0.000 0.990 364 T CA -0.379 61.550 62.100 -0.286 0.000 0.960 364 T CB 1.333 69.982 68.868 -0.365 0.000 0.939 364 T HN 0.355 nan 8.240 nan 0.000 0.439 365 L N 4.912 125.876 121.223 -0.431 0.000 2.317 365 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 365 L C -0.573 175.895 176.870 -0.670 0.000 1.024 365 L CA -0.850 53.573 54.840 -0.695 0.000 0.810 365 L CB 1.121 42.760 42.059 -0.701 0.000 1.240 365 L HN 0.690 nan 8.230 nan 0.000 0.427 366 W N 1.352 121.908 121.300 -1.240 0.000 2.959 366 W HA 0.353 5.013 4.660 -0.000 0.000 0.358 366 W C 0.188 176.251 176.519 -0.759 0.000 1.228 366 W CA -0.672 56.111 57.345 -0.937 0.000 1.183 366 W CB 0.523 29.670 29.460 -0.521 0.000 1.467 366 W HN 0.467 nan 8.180 nan 0.000 0.578 367 T N -0.552 113.741 114.554 -0.435 0.000 3.067 367 T HA 0.437 4.787 4.350 -0.000 0.000 0.257 367 T C 1.035 175.297 174.700 -0.731 0.000 1.105 367 T CA 1.095 63.008 62.100 -0.311 0.000 1.104 367 T CB -0.546 68.219 68.868 -0.171 0.000 0.925 367 T HN 1.990 nan 8.240 nan 0.000 0.498 368 G N 2.221 110.018 108.800 -1.671 0.000 2.756 368 G HA2 0.039 3.999 3.960 -0.000 0.000 0.678 368 G HA3 0.039 3.999 3.960 -0.000 0.000 0.678 368 G C -3.166 171.181 174.900 -0.922 0.000 1.349 368 G CA -0.658 43.328 45.100 -1.856 0.000 0.847 368 G HN 0.434 nan 8.290 nan 0.000 0.548 369 P HA 0.475 nan 4.420 nan 0.000 0.279 369 P C 0.722 177.950 177.300 -0.120 0.000 1.252 369 P CA 1.291 64.309 63.100 -0.137 0.000 0.811 369 P CB 0.958 32.616 31.700 -0.071 0.000 1.035 370 G N 1.556 110.315 108.800 -0.068 0.000 2.367 370 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.295 370 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.295 370 G C -2.095 172.768 174.900 -0.062 0.000 1.019 370 G CA -0.590 44.472 45.100 -0.064 0.000 1.224 370 G HN 0.535 nan 8.290 nan 0.000 0.510 371 P HA 0.334 nan 4.420 nan 0.000 0.271 371 P C 0.707 177.979 177.300 -0.046 0.000 1.218 371 P CA 0.014 63.085 63.100 -0.048 0.000 0.780 371 P CB 0.947 32.637 31.700 -0.017 0.000 0.901 372 S N 1.806 117.480 115.700 -0.044 0.000 2.634 372 S HA 0.309 4.779 4.470 -0.000 0.000 0.261 372 S C 0.812 175.383 174.600 -0.049 0.000 1.271 372 S CA -0.855 57.321 58.200 -0.040 0.000 0.985 372 S CB 0.066 63.250 63.200 -0.027 0.000 0.968 372 S HN 0.343 nan 8.310 nan 0.000 0.568 373 I N 2.795 123.324 120.570 -0.069 0.000 2.471 373 I HA 0.069 4.239 4.170 -0.000 0.000 0.294 373 I C 0.428 176.461 176.117 -0.139 0.000 1.123 373 I CA -0.264 60.972 61.300 -0.107 0.000 1.336 373 I CB -0.629 37.291 38.000 -0.132 0.000 1.430 373 I HN 0.663 nan 8.210 nan 0.000 0.533 374 N N 3.817 122.462 118.700 -0.093 0.000 2.159 374 N HA 0.092 4.832 4.740 -0.000 0.000 0.217 374 N C 0.317 175.847 175.510 0.032 0.000 1.223 374 N CA -0.247 52.789 53.050 -0.024 0.000 0.896 374 N CB 0.675 39.181 38.487 0.031 0.000 1.064 374 N HN 0.442 nan 8.380 nan 0.000 0.518 375 G N 0.375 109.154 108.800 -0.034 0.000 2.377 375 G HA2 0.501 4.461 3.960 -0.000 0.000 0.316 375 G HA3 0.501 4.461 3.960 -0.000 0.000 0.316 375 G C -1.252 173.593 174.900 -0.091 0.000 1.115 375 G CA -0.519 44.611 45.100 0.050 0.000 0.952 375 G HN 0.118 nan 8.290 nan 0.000 0.441 376 F N 2.246 122.173 119.950 -0.037 0.000 2.424 376 F HA 0.429 4.956 4.527 -0.000 0.000 0.356 376 F C 0.708 176.439 175.800 -0.116 0.000 1.110 376 F CA -0.269 57.687 58.000 -0.074 0.000 1.161 376 F CB 1.419 40.393 39.000 -0.043 0.000 1.115 376 F HN 0.169 nan 8.300 nan 0.000 0.507 377 I N 4.785 125.294 120.570 -0.102 0.000 2.382 377 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 377 I C -0.545 175.547 176.117 -0.042 0.000 1.002 377 I CA -0.801 60.392 61.300 -0.179 0.000 1.135 377 I CB 1.087 38.715 38.000 -0.622 0.000 1.288 377 I HN 0.608 nan 8.210 nan 0.000 0.448 378 N N 5.591 124.308 118.700 0.029 0.000 2.727 378 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 378 N C -0.360 175.202 175.510 0.086 0.000 1.040 378 N CA 0.963 54.044 53.050 0.052 0.000 0.712 378 N CB -0.799 37.713 38.487 0.041 0.000 0.912 378 N HN 0.791 nan 8.380 nan 0.000 0.545 379 D N -2.951 117.536 120.400 0.145 0.000 3.079 379 D HA -0.150 4.490 4.640 -0.000 0.000 0.214 379 D C -0.366 176.137 176.300 0.338 0.000 1.145 379 D CA 1.853 55.977 54.000 0.208 0.000 0.958 379 D CB -1.398 39.458 40.800 0.092 0.000 1.117 379 D HN 0.548 nan 8.370 nan 0.000 0.416 380 T N 0.785 115.478 114.554 0.232 0.000 2.824 380 T HA 0.506 4.856 4.350 -0.000 0.000 0.282 380 T C -2.692 171.804 174.700 -0.340 0.000 0.993 380 T CA -1.332 60.774 62.100 0.009 0.000 0.967 380 T CB 3.063 71.923 68.868 -0.013 0.000 0.960 380 T HN -0.190 nan 8.240 nan 0.000 0.441 381 P HA 0.248 nan 4.420 nan 0.000 0.286 381 P C 0.602 177.652 177.300 -0.417 0.000 1.321 381 P CA -0.363 62.197 63.100 -0.901 0.000 0.790 381 P CB 0.833 31.928 31.700 -1.008 0.000 0.897 382 V N 1.519 121.220 119.914 -0.354 0.000 3.497 382 V HA 0.315 4.435 4.120 -0.000 0.000 0.272 382 V C 0.407 176.382 176.094 -0.199 0.000 1.474 382 V CA 0.290 62.447 62.300 -0.238 0.000 1.025 382 V CB 0.122 31.770 31.823 -0.291 0.000 0.820 382 V HN 0.133 nan 8.190 nan 0.000 0.437 383 I N 2.002 122.446 120.570 -0.211 0.000 2.378 383 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 383 I C 0.074 176.150 176.117 -0.068 0.000 0.992 383 I CA -0.643 60.585 61.300 -0.120 0.000 1.154 383 I CB 1.463 39.427 38.000 -0.061 0.000 1.315 383 I HN 0.211 nan 8.210 nan 0.000 0.448 384 R N 5.184 125.647 120.500 -0.061 0.000 2.205 384 R HA 0.440 4.780 4.340 -0.000 0.000 0.342 384 R C -1.241 175.033 176.300 -0.043 0.000 1.058 384 R CA -0.221 55.848 56.100 -0.052 0.000 0.904 384 R CB 0.425 30.689 30.300 -0.061 0.000 1.089 384 R HN 0.690 nan 8.270 nan 0.000 0.471 385 C N 6.019 125.295 119.300 -0.040 0.000 2.251 385 C HA 0.296 4.756 4.460 -0.000 0.000 0.323 385 C C -0.180 174.697 174.990 -0.188 0.000 1.241 385 C CA -1.057 57.861 59.018 -0.165 0.000 1.601 385 C CB -0.521 27.219 27.740 -0.000 0.000 2.251 385 C HN 0.728 nan 8.230 nan 0.000 0.488 386 F N 4.868 124.585 119.950 -0.388 0.000 2.424 386 F HA 0.713 5.240 4.527 -0.000 0.000 0.356 386 F C -0.250 175.395 175.800 -0.258 0.000 1.110 386 F CA -0.433 57.413 58.000 -0.257 0.000 1.161 386 F CB 0.153 39.023 39.000 -0.217 0.000 1.115 386 F HN 0.485 nan 8.300 nan 0.000 0.507 387 I N 6.656 126.815 120.570 -0.686 0.000 2.569 387 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 387 I C -1.353 174.596 176.117 -0.281 0.000 1.088 387 I CA -0.705 60.424 61.300 -0.285 0.000 1.047 387 I CB 1.987 40.049 38.000 0.104 0.000 1.237 387 I HN 0.593 nan 8.210 nan 0.000 0.421 388 C N 7.572 126.826 119.300 -0.076 0.000 2.397 388 C HA 0.589 5.049 4.460 -0.000 0.000 0.325 388 C C -0.731 174.329 174.990 0.116 0.000 1.201 388 C CA -0.477 58.550 59.018 0.016 0.000 1.377 388 C CB 0.446 28.236 27.740 0.083 0.000 2.038 388 C HN 0.680 nan 8.230 nan 0.000 0.457 389 L N 6.110 127.385 121.223 0.087 0.000 2.277 389 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 389 L C 0.139 176.969 176.870 -0.067 0.000 1.028 389 L CA 0.197 55.071 54.840 0.057 0.000 0.835 389 L CB 1.420 43.557 42.059 0.130 0.000 1.215 389 L HN 0.630 nan 8.230 nan 0.000 0.425 390 T N 2.393 116.901 114.554 -0.076 0.000 2.772 390 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 390 T C -0.169 174.468 174.700 -0.105 0.000 0.994 390 T CA -0.512 61.527 62.100 -0.102 0.000 0.951 390 T CB 1.270 70.088 68.868 -0.084 0.000 0.933 390 T HN 0.326 nan 8.240 nan 0.000 0.447 391 R N 3.385 123.826 120.500 -0.098 0.000 2.229 391 R HA 0.387 4.727 4.340 -0.000 0.000 0.328 391 R C -0.279 175.987 176.300 -0.057 0.000 1.009 391 R CA -0.198 55.854 56.100 -0.081 0.000 0.864 391 R CB 0.214 30.475 30.300 -0.064 0.000 1.085 391 R HN 0.520 nan 8.270 nan 0.000 0.453 392 D N 1.175 121.546 120.400 -0.048 0.000 2.463 392 D HA 0.048 4.688 4.640 -0.000 0.000 0.247 392 D C 1.001 177.286 176.300 -0.024 0.000 1.240 392 D CA 0.584 54.564 54.000 -0.033 0.000 1.151 392 D CB 0.261 41.044 40.800 -0.029 0.000 1.180 392 D HN 0.558 nan 8.370 nan 0.000 0.532 393 S N -0.084 115.606 115.700 -0.017 0.000 2.368 393 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 393 S C 1.412 176.011 174.600 -0.000 0.000 1.030 393 S CA 1.825 60.019 58.200 -0.009 0.000 0.999 393 S CB -0.025 63.171 63.200 -0.007 0.000 0.844 393 S HN 0.403 nan 8.310 nan 0.000 0.459 394 N N -0.756 117.944 118.700 -0.000 0.000 2.268 394 N HA 0.298 5.038 4.740 -0.000 0.000 0.256 394 N C -0.344 175.175 175.510 0.015 0.000 1.090 394 N CA -0.089 52.969 53.050 0.013 0.000 0.806 394 N CB 0.199 38.697 38.487 0.017 0.000 1.644 394 N HN 0.299 nan 8.380 nan 0.000 0.544 395 L N 1.408 122.627 121.223 -0.007 0.000 2.360 395 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 395 L C -0.487 176.315 176.870 -0.113 0.000 1.057 395 L CA -1.132 53.688 54.840 -0.034 0.000 0.803 395 L CB 1.954 43.998 42.059 -0.025 0.000 1.207 395 L HN -0.201 nan 8.230 nan 0.000 0.445 396 V N 0.534 120.288 119.914 -0.266 0.000 2.398 396 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 396 V C 0.023 175.860 176.094 -0.428 0.000 1.026 396 V CA -0.526 61.532 62.300 -0.403 0.000 0.868 396 V CB 1.600 33.033 31.823 -0.650 0.000 0.982 396 V HN 0.759 nan 8.190 nan 0.000 0.443 397 T N 4.404 118.827 114.554 -0.218 0.000 2.767 397 T HA 0.441 4.790 4.350 -0.000 0.000 0.288 397 T C -0.114 174.562 174.700 -0.039 0.000 0.963 397 T CA -0.319 61.716 62.100 -0.108 0.000 1.019 397 T CB 1.363 70.205 68.868 -0.044 0.000 0.923 397 T HN 0.365 nan 8.240 nan 0.000 0.468 398 V N 5.129 125.087 119.914 0.073 0.000 2.348 398 V HA 0.312 4.432 4.120 -0.000 0.000 0.270 398 V C 0.481 176.726 176.094 0.253 0.000 1.037 398 V CA -0.828 61.624 62.300 0.253 0.000 0.872 398 V CB 0.570 32.683 31.823 0.484 0.000 1.002 398 V HN 0.808 nan 8.190 nan 0.000 0.464 399 N N 3.869 122.696 118.700 0.212 0.000 2.446 399 N HA 0.694 5.434 4.740 -0.000 0.000 0.265 399 N C -0.771 174.882 175.510 0.240 0.000 0.975 399 N CA -0.066 53.103 53.050 0.199 0.000 0.928 399 N CB 1.955 40.556 38.487 0.189 0.000 1.160 399 N HN 0.779 nan 8.380 nan 0.000 0.495 400 A N 2.048 124.982 122.820 0.189 0.000 2.539 400 A HA 0.733 5.053 4.320 -0.000 0.000 0.296 400 A C -1.038 176.494 177.584 -0.086 0.000 1.073 400 A CA -0.579 51.457 52.037 -0.001 0.000 0.700 400 A CB 1.410 20.328 19.000 -0.137 0.000 1.296 400 A HN 0.643 nan 8.150 nan 0.000 0.405 401 S N -0.180 115.292 115.700 -0.379 0.000 2.550 401 S HA 0.873 5.343 4.470 -0.000 0.000 0.270 401 S C -1.271 172.946 174.600 -0.638 0.000 1.145 401 S CA -0.622 57.407 58.200 -0.286 0.000 0.852 401 S CB 0.995 64.138 63.200 -0.096 0.000 1.119 401 S HN 0.719 nan 8.310 nan 0.000 0.465 402 F N 0.332 120.243 119.950 -0.066 0.000 2.556 402 F HA 0.682 5.208 4.527 -0.000 0.000 0.314 402 F C -0.683 174.928 175.800 -0.316 0.000 1.106 402 F CA -0.931 56.946 58.000 -0.205 0.000 0.911 402 F CB 2.462 41.284 39.000 -0.296 0.000 1.190 402 F HN 0.489 nan 8.300 nan 0.000 0.448 403 V N 2.165 121.992 119.914 -0.146 0.000 2.443 403 V HA 0.651 4.771 4.120 -0.000 0.000 0.293 403 V C 0.265 176.244 176.094 -0.191 0.000 1.021 403 V CA -0.931 61.267 62.300 -0.171 0.000 0.848 403 V CB 1.480 33.253 31.823 -0.084 0.000 0.998 403 V HN 0.935 nan 8.190 nan 0.000 0.424 404 G N 3.471 112.143 108.800 -0.213 0.000 2.467 404 G HA2 0.566 4.526 3.960 -0.000 0.000 0.257 404 G HA3 0.566 4.526 3.960 -0.000 0.000 0.257 404 G C -0.511 174.436 174.900 0.079 0.000 1.227 404 G CA -0.142 44.974 45.100 0.027 0.000 0.835 404 G HN 0.586 nan 8.290 nan 0.000 0.556 405 E N 0.083 120.331 120.200 0.081 0.000 2.336 405 E HA 0.590 4.940 4.350 -0.000 0.000 0.267 405 E C 0.806 177.454 176.600 0.080 0.000 0.906 405 E CA 0.198 56.627 56.400 0.049 0.000 0.781 405 E CB 1.905 31.600 29.700 -0.008 0.000 1.261 405 E HN 0.965 nan 8.360 nan 0.000 0.436 406 G N 1.775 110.603 108.800 0.045 0.000 2.565 406 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.295 406 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.295 406 G C 0.922 175.839 174.900 0.029 0.000 1.165 406 G CA 0.507 45.627 45.100 0.034 0.000 0.977 406 G HN 0.699 nan 8.290 nan 0.000 0.546 407 G N -1.165 107.647 108.800 0.020 0.000 2.598 407 G HA2 0.211 4.171 3.960 -0.000 0.000 0.215 407 G HA3 0.211 4.171 3.960 -0.000 0.000 0.215 407 G C 1.230 175.997 174.900 -0.222 0.000 1.131 407 G CA 1.563 46.602 45.100 -0.103 0.000 0.785 407 G HN 0.626 nan 8.290 nan 0.000 0.539 408 Y N -0.936 119.348 120.300 -0.027 0.000 2.467 408 Y HA 0.314 4.864 4.550 -0.000 0.000 0.250 408 Y C 2.421 178.405 175.900 0.139 0.000 1.155 408 Y CA -0.535 57.582 58.100 0.028 0.000 1.249 408 Y CB 0.322 38.800 38.460 0.030 0.000 1.146 408 Y HN 0.058 nan 8.280 nan 0.000 0.524 409 R N 0.748 121.355 120.500 0.178 0.000 2.083 409 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 409 R C 0.008 176.411 176.300 0.173 0.000 1.137 409 R CA 1.291 57.483 56.100 0.153 0.000 0.951 409 R CB -0.076 30.270 30.300 0.076 0.000 0.851 409 R HN 0.198 nan 8.270 nan 0.000 0.434 410 I N 1.630 122.260 120.570 0.100 0.000 2.404 410 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 410 I C -0.533 175.595 176.117 0.018 0.000 0.992 410 I CA -1.122 60.225 61.300 0.079 0.000 1.149 410 I CB 2.046 40.065 38.000 0.032 0.000 1.315 410 I HN -0.083 nan 8.210 nan 0.000 0.446 411 V N 2.578 122.507 119.914 0.025 0.000 2.715 411 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 411 V C 0.014 176.096 176.094 -0.020 0.000 1.054 411 V CA -0.459 61.794 62.300 -0.079 0.000 0.928 411 V CB 1.550 33.277 31.823 -0.160 0.000 1.007 411 V HN 0.793 nan 8.190 nan 0.000 0.437 412 S N 2.240 117.899 115.700 -0.069 0.000 2.681 412 S HA 0.665 5.135 4.470 -0.000 0.000 0.299 412 S C -1.978 172.638 174.600 0.027 0.000 1.113 412 S CA -1.582 56.606 58.200 -0.020 0.000 1.013 412 S CB 1.513 64.681 63.200 -0.054 0.000 1.076 412 S HN 0.572 nan 8.310 nan 0.000 0.534 413 P HA -0.126 nan 4.420 nan 0.000 0.217 413 P C 1.414 178.751 177.300 0.063 0.000 1.148 413 P CA 1.837 64.983 63.100 0.077 0.000 0.834 413 P CB -0.409 31.319 31.700 0.047 0.000 0.783 414 T N -4.966 109.591 114.554 0.004 0.000 3.129 414 T HA 0.041 4.391 4.350 -0.000 0.000 0.251 414 T C 0.806 175.460 174.700 -0.076 0.000 1.117 414 T CA -0.274 61.814 62.100 -0.020 0.000 1.034 414 T CB -0.701 68.147 68.868 -0.033 0.000 0.968 414 T HN -0.034 nan 8.240 nan 0.000 0.526 415 Q N 3.330 123.039 119.800 -0.151 0.000 2.315 415 Q HA 0.205 4.545 4.340 -0.000 0.000 0.289 415 Q C 0.005 175.825 176.000 -0.301 0.000 1.044 415 Q CA -0.111 55.470 55.803 -0.370 0.000 0.920 415 Q CB 0.511 28.764 28.738 -0.807 0.000 1.214 415 Q HN 0.550 nan 8.270 nan 0.000 0.392 416 S N 3.232 118.804 115.700 -0.213 0.000 2.580 416 S HA 0.279 4.749 4.470 -0.000 0.000 0.274 416 S C -0.204 174.421 174.600 0.043 0.000 1.329 416 S CA -0.835 57.338 58.200 -0.045 0.000 1.036 416 S CB 0.835 64.038 63.200 0.005 0.000 0.919 416 S HN 0.728 nan 8.310 nan 0.000 0.515 417 Q N 0.974 120.881 119.800 0.179 0.000 2.417 417 Q HA 0.557 4.897 4.340 -0.000 0.000 0.241 417 Q C -0.588 175.628 176.000 0.360 0.000 1.008 417 Q CA -0.160 55.822 55.803 0.298 0.000 0.901 417 Q CB 0.470 29.336 28.738 0.214 0.000 1.259 417 Q HN 0.768 nan 8.270 nan 0.000 0.489 418 F N -2.906 117.188 119.950 0.240 0.000 2.693 418 F HA 0.630 5.157 4.527 -0.000 0.000 0.309 418 F C -1.252 174.688 175.800 0.234 0.000 1.129 418 F CA -1.052 57.061 58.000 0.190 0.000 0.948 418 F CB 1.267 40.357 39.000 0.150 0.000 1.315 418 F HN 0.260 nan 8.300 nan 0.000 0.447 419 S N 1.982 117.866 115.700 0.308 0.000 2.482 419 S HA 0.716 5.186 4.470 -0.000 0.000 0.303 419 S C -0.907 173.888 174.600 0.325 0.000 1.091 419 S CA -0.738 57.576 58.200 0.189 0.000 1.057 419 S CB 1.460 64.713 63.200 0.088 0.000 1.031 419 S HN 0.612 nan 8.310 nan 0.000 0.485 420 L N 4.033 125.450 121.223 0.323 0.000 2.277 420 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 420 L C -0.809 176.190 176.870 0.215 0.000 1.028 420 L CA -0.311 54.731 54.840 0.337 0.000 0.835 420 L CB 0.478 42.827 42.059 0.485 0.000 1.215 420 L HN 0.501 nan 8.230 nan 0.000 0.425 421 I N 3.848 124.484 120.570 0.111 0.000 2.331 421 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 421 I C 0.018 176.115 176.117 -0.033 0.000 0.998 421 I CA -0.272 61.035 61.300 0.011 0.000 1.267 421 I CB 1.439 39.428 38.000 -0.018 0.000 1.386 421 I HN 0.518 nan 8.210 nan 0.000 0.476 422 M N 6.081 125.633 119.600 -0.079 0.000 2.157 422 M HA 0.393 4.873 4.480 -0.000 0.000 0.354 422 M C -0.564 175.549 176.300 -0.313 0.000 1.170 422 M CA -0.301 54.838 55.300 -0.269 0.000 1.060 422 M CB 1.085 33.533 32.600 -0.254 0.000 1.615 422 M HN 0.475 nan 8.290 nan 0.000 0.460 423 E N 2.908 122.840 120.200 -0.446 0.000 2.171 423 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 423 E C -1.537 174.799 176.600 -0.440 0.000 0.916 423 E CA -0.387 55.848 56.400 -0.276 0.000 0.774 423 E CB 1.873 31.476 29.700 -0.161 0.000 1.128 423 E HN 0.406 nan 8.360 nan 0.000 0.403 424 F N 1.612 121.597 119.950 0.058 0.000 2.546 424 F HA 0.195 4.722 4.527 -0.000 0.000 0.320 424 F C 0.583 176.480 175.800 0.161 0.000 1.076 424 F CA -1.078 57.003 58.000 0.135 0.000 0.928 424 F CB 1.321 40.438 39.000 0.195 0.000 1.189 424 F HN 0.419 nan 8.300 nan 0.000 0.465 425 D N 0.533 121.140 120.400 0.345 0.000 2.447 425 D HA 0.032 4.672 4.640 -0.000 0.000 0.265 425 D C 0.933 177.353 176.300 0.199 0.000 1.250 425 D CA -0.403 53.712 54.000 0.190 0.000 1.046 425 D CB 0.282 41.172 40.800 0.149 0.000 1.095 425 D HN 0.573 nan 8.370 nan 0.000 0.555 426 Q N -0.674 119.047 119.800 -0.132 0.000 2.488 426 Q HA -0.062 4.278 4.340 -0.000 0.000 0.211 426 Q C 0.375 176.254 176.000 -0.203 0.000 0.967 426 Q CA 0.924 56.584 55.803 -0.239 0.000 0.926 426 Q CB -0.423 27.997 28.738 -0.530 0.000 0.992 426 Q HN 0.513 nan 8.270 nan 0.000 0.506 427 F N -0.021 120.100 119.950 0.284 0.000 2.661 427 F HA 0.482 5.009 4.527 -0.000 0.000 0.306 427 F C 1.336 177.308 175.800 0.286 0.000 1.094 427 F CA -0.184 57.958 58.000 0.238 0.000 1.254 427 F CB 0.694 39.795 39.000 0.168 0.000 1.040 427 F HN 0.181 nan 8.300 nan 0.000 0.562 428 G N 0.748 109.807 108.800 0.432 0.000 2.136 428 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 428 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 428 G C 0.022 175.318 174.900 0.660 0.000 0.989 428 G CA -0.395 44.935 45.100 0.383 0.000 0.682 428 G HN 0.399 nan 8.290 nan 0.000 0.522 429 Q N -0.533 119.671 119.800 0.673 0.000 2.257 429 Q HA 0.626 4.966 4.340 -0.000 0.000 0.255 429 Q C 0.276 176.604 176.000 0.547 0.000 0.920 429 Q CA -1.000 55.227 55.803 0.707 0.000 0.927 429 Q CB 2.076 31.134 28.738 0.533 0.000 1.229 429 Q HN 0.288 nan 8.270 nan 0.000 0.433 430 L N 2.805 124.297 121.223 0.448 0.000 2.490 430 L HA 0.095 4.435 4.340 -0.000 0.000 0.274 430 L C -0.560 176.281 176.870 -0.048 0.000 1.201 430 L CA 1.165 55.934 54.840 -0.118 0.000 0.869 430 L CB 0.298 42.135 42.059 -0.371 0.000 1.123 430 L HN 0.669 nan 8.230 nan 0.000 0.484 431 M N 2.403 121.900 119.600 -0.172 0.000 2.494 431 M HA 0.243 4.723 4.480 -0.000 0.000 0.300 431 M C 1.315 177.542 176.300 -0.120 0.000 1.189 431 M CA -0.152 55.098 55.300 -0.083 0.000 0.982 431 M CB 1.723 34.278 32.600 -0.074 0.000 1.534 431 M HN 0.729 nan 8.290 nan 0.000 0.488 432 S N -1.958 113.695 115.700 -0.079 0.000 2.603 432 S HA -0.052 4.418 4.470 -0.000 0.000 0.220 432 S C 1.251 175.768 174.600 -0.138 0.000 0.967 432 S CA 0.843 58.986 58.200 -0.095 0.000 0.920 432 S CB -0.854 62.309 63.200 -0.061 0.000 0.773 432 S HN 0.880 nan 8.310 nan 0.000 0.529 433 T N -1.593 112.881 114.554 -0.133 0.000 3.051 433 T HA 0.358 4.707 4.350 -0.000 0.000 0.255 433 T C 1.180 175.794 174.700 -0.144 0.000 1.085 433 T CA 0.261 62.284 62.100 -0.129 0.000 1.109 433 T CB -0.447 68.365 68.868 -0.093 0.000 0.921 433 T HN 0.419 nan 8.240 nan 0.000 0.488 434 G N 1.188 109.892 108.800 -0.160 0.000 2.621 434 G HA2 0.293 4.253 3.960 -0.000 0.000 0.271 434 G HA3 0.293 4.253 3.960 -0.000 0.000 0.271 434 G C 0.383 175.215 174.900 -0.113 0.000 1.236 434 G CA -0.588 44.433 45.100 -0.131 0.000 0.958 434 G HN 0.308 nan 8.290 nan 0.000 0.512 435 N N -1.233 117.456 118.700 -0.019 0.000 2.309 435 N HA 0.006 4.746 4.740 -0.000 0.000 0.182 435 N C 0.339 175.959 175.510 0.183 0.000 1.018 435 N CA 0.709 53.819 53.050 0.099 0.000 0.876 435 N CB 0.088 38.677 38.487 0.169 0.000 0.972 435 N HN 0.329 nan 8.380 nan 0.000 0.434 436 I N 1.069 121.680 120.570 0.068 0.000 2.382 436 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 436 I C -0.822 175.209 176.117 -0.144 0.000 1.002 436 I CA -0.861 60.456 61.300 0.028 0.000 1.135 436 I CB 1.272 39.288 38.000 0.028 0.000 1.288 436 I HN 0.151 nan 8.210 nan 0.000 0.448 437 N N 2.092 120.722 118.700 -0.116 0.000 3.204 437 N HA 0.265 5.005 4.740 -0.000 0.000 0.285 437 N C 0.278 175.719 175.510 -0.114 0.000 1.536 437 N CA -0.707 52.234 53.050 -0.181 0.000 0.832 437 N CB 0.802 39.186 38.487 -0.171 0.000 1.645 437 N HN 0.278 nan 8.380 nan 0.000 0.586 438 S N -2.342 113.306 115.700 -0.085 0.000 2.603 438 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 438 S C 1.277 175.911 174.600 0.057 0.000 0.972 438 S CA 0.913 59.122 58.200 0.015 0.000 0.935 438 S CB -1.369 61.856 63.200 0.042 0.000 0.769 438 S HN 0.813 nan 8.310 nan 0.000 0.536 439 T N -0.111 114.466 114.554 0.037 0.000 3.055 439 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 439 T C 0.978 175.737 174.700 0.099 0.000 1.111 439 T CA 0.754 62.895 62.100 0.069 0.000 1.118 439 T CB -0.816 68.092 68.868 0.067 0.000 0.909 439 T HN 0.604 nan 8.240 nan 0.000 0.501 440 T N -0.012 114.605 114.554 0.106 0.000 2.943 440 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 440 T C -0.109 174.675 174.700 0.140 0.000 1.015 440 T CA -0.671 61.495 62.100 0.109 0.000 1.042 440 T CB 1.166 70.094 68.868 0.100 0.000 1.055 440 T HN 0.057 nan 8.240 nan 0.000 0.500 441 T N 3.592 118.212 114.554 0.111 0.000 2.831 441 T HA 0.220 4.570 4.350 -0.000 0.000 0.291 441 T C -0.813 174.012 174.700 0.208 0.000 0.981 441 T CA -0.024 62.143 62.100 0.111 0.000 1.174 441 T CB -0.544 68.337 68.868 0.022 0.000 0.929 441 T HN 0.588 nan 8.240 nan 0.000 0.532 442 W N 2.221 123.513 121.300 -0.013 0.000 3.573 442 W HA 0.492 5.152 4.660 -0.000 0.000 0.306 442 W C -0.422 176.110 176.519 0.021 0.000 1.227 442 W CA -0.599 56.737 57.345 -0.016 0.000 1.212 442 W CB 1.731 31.198 29.460 0.012 0.000 1.331 442 W HN 0.971 nan 8.180 nan 0.000 0.524 443 G N 2.365 110.749 108.800 -0.694 0.000 2.317 443 G HA2 0.124 4.084 3.960 -0.000 0.000 0.293 443 G HA3 0.124 4.084 3.960 -0.000 0.000 0.293 443 G C -1.835 172.749 174.900 -0.528 0.000 1.287 443 G CA -0.991 43.817 45.100 -0.486 0.000 0.850 443 G HN 0.454 nan 8.290 nan 0.000 0.515 444 E N 0.224 120.280 120.200 -0.241 0.000 2.313 444 E HA 0.379 4.729 4.350 -0.000 0.000 0.276 444 E C -0.137 176.416 176.600 -0.079 0.000 1.031 444 E CA -0.447 55.835 56.400 -0.196 0.000 0.857 444 E CB 0.764 30.513 29.700 0.082 0.000 1.040 444 E HN 0.433 nan 8.360 nan 0.000 0.408 445 K N 5.813 126.015 120.400 -0.330 0.000 2.262 445 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 445 K C -2.404 174.058 176.600 -0.229 0.000 1.066 445 K CA -2.001 54.017 56.287 -0.450 0.000 0.901 445 K CB 0.800 32.516 32.500 -1.307 0.000 1.089 445 K HN 0.266 nan 8.250 nan 0.000 0.476 446 P HA -0.007 nan 4.420 nan 0.000 0.275 446 P C -1.168 176.127 177.300 -0.008 0.000 1.228 446 P CA -0.409 62.691 63.100 0.001 0.000 0.786 446 P CB 0.385 32.114 31.700 0.047 0.000 0.927 447 W N 2.923 124.158 121.300 -0.108 0.000 2.397 447 W HA 0.360 5.019 4.660 -0.000 0.000 0.327 447 W C 1.139 177.619 176.519 -0.066 0.000 1.421 447 W CA 2.127 59.412 57.345 -0.101 0.000 1.288 447 W CB -0.116 29.296 29.460 -0.080 0.000 1.312 447 W HN 0.792 nan 8.180 nan 0.000 0.559 448 G N 3.447 111.909 108.800 -0.564 0.000 2.211 448 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.201 448 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.201 448 G C -0.492 174.262 174.900 -0.244 0.000 0.997 448 G CA 0.038 44.855 45.100 -0.471 0.000 0.652 448 G HN 1.020 nan 8.290 nan 0.000 0.500 449 N N -1.403 117.193 118.700 -0.173 0.000 2.934 449 N HA 0.527 5.267 4.740 -0.000 0.000 0.253 449 N C -0.365 175.141 175.510 -0.006 0.000 1.466 449 N CA -0.857 52.151 53.050 -0.069 0.000 0.858 449 N CB 0.269 38.752 38.487 -0.007 0.000 1.459 449 N HN -0.146 nan 8.380 nan 0.000 0.532 450 N N -0.715 118.051 118.700 0.111 0.000 2.279 450 N HA 0.096 4.836 4.740 -0.000 0.000 0.226 450 N C -0.469 175.274 175.510 0.388 0.000 1.126 450 N CA 0.041 53.301 53.050 0.349 0.000 0.846 450 N CB -0.003 38.656 38.487 0.286 0.000 1.050 450 N HN 0.813 nan 8.380 nan 0.000 0.502 451 T N -1.969 112.738 114.554 0.254 0.000 2.860 451 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 451 T C 0.403 175.310 174.700 0.345 0.000 1.045 451 T CA -0.454 61.772 62.100 0.209 0.000 1.071 451 T CB 1.414 70.358 68.868 0.126 0.000 0.985 451 T HN -0.192 nan 8.240 nan 0.000 0.537 452 V N 3.152 123.185 119.914 0.199 0.000 2.357 452 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 452 V C -0.183 175.989 176.094 0.130 0.000 1.018 452 V CA -0.807 61.600 62.300 0.179 0.000 0.841 452 V CB 1.184 32.988 31.823 -0.032 0.000 0.991 452 V HN 0.834 nan 8.190 nan 0.000 0.437 453 Q N 6.955 126.844 119.800 0.149 0.000 2.368 453 Q HA 0.322 4.662 4.340 -0.000 0.000 0.256 453 Q C -1.814 174.341 176.000 0.258 0.000 0.980 453 Q CA -1.951 53.954 55.803 0.171 0.000 0.887 453 Q CB 2.270 31.110 28.738 0.170 0.000 1.221 453 Q HN 0.459 nan 8.270 nan 0.000 0.458 454 P HA -0.056 nan 4.420 nan 0.000 0.231 454 P C 0.330 177.862 177.300 0.386 0.000 1.168 454 P CA 0.272 63.576 63.100 0.341 0.000 0.779 454 P CB 0.531 32.362 31.700 0.218 0.000 0.844 455 R N 1.935 122.570 120.500 0.225 0.000 2.399 455 R HA 0.155 4.495 4.340 -0.000 0.000 0.324 455 R C -2.191 173.935 176.300 -0.290 0.000 1.030 455 R CA -1.458 54.655 56.100 0.022 0.000 0.984 455 R CB -0.267 30.043 30.300 0.018 0.000 0.961 455 R HN 0.050 nan 8.270 nan 0.000 0.433 456 P HA 0.012 nan 4.420 nan 0.000 0.268 456 P C -0.930 175.755 177.300 -1.025 0.000 1.205 456 P CA 0.013 62.225 63.100 -1.479 0.000 0.771 456 P CB 1.235 32.485 31.700 -0.750 0.000 0.858 457 S N 0.249 115.112 115.700 -1.395 0.000 2.599 457 S HA 0.320 4.790 4.470 -0.000 0.000 0.294 457 S C 1.041 175.385 174.600 -0.426 0.000 1.094 457 S CA -0.493 57.324 58.200 -0.640 0.000 0.931 457 S CB 0.415 63.360 63.200 -0.424 0.000 1.093 457 S HN 0.655 nan 8.310 nan 0.000 0.488 458 H N 0.803 119.780 119.070 -0.155 0.000 2.489 458 H HA -0.027 4.529 4.556 -0.000 0.000 0.295 458 H C 1.670 177.047 175.328 0.081 0.000 1.082 458 H CA 1.987 58.020 56.048 -0.025 0.000 1.295 458 H CB -0.769 28.981 29.762 -0.021 0.000 1.380 458 H HN 0.559 nan 8.280 nan 0.000 0.548 459 T N -3.682 110.659 114.554 -0.356 0.000 3.055 459 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 459 T C 1.299 176.114 174.700 0.193 0.000 1.111 459 T CA 0.435 62.476 62.100 -0.099 0.000 1.118 459 T CB -0.383 68.402 68.868 -0.138 0.000 0.909 459 T HN 0.407 nan 8.240 nan 0.000 0.501 460 W N 2.271 123.544 121.300 -0.045 0.000 2.374 460 W HA 0.196 4.856 4.660 -0.000 0.000 0.288 460 W C 2.387 178.902 176.519 -0.007 0.000 1.218 460 W CA -0.055 57.293 57.345 0.006 0.000 1.245 460 W CB -0.590 28.921 29.460 0.084 0.000 1.126 460 W HN 0.298 nan 8.180 nan 0.000 0.545 461 K N 0.433 120.982 120.400 0.249 0.000 2.209 461 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 461 K C 1.810 178.406 176.600 -0.007 0.000 1.048 461 K CA 1.049 57.400 56.287 0.107 0.000 0.940 461 K CB -0.402 32.210 32.500 0.186 0.000 0.729 461 K HN 0.144 nan 8.250 nan 0.000 0.451 462 L N 0.090 121.337 121.223 0.040 0.000 2.362 462 L HA -0.176 4.164 4.340 -0.000 0.000 0.219 462 L C 2.018 178.874 176.870 -0.023 0.000 1.134 462 L CA 0.408 55.257 54.840 0.014 0.000 0.807 462 L CB -0.272 41.803 42.059 0.027 0.000 0.927 462 L HN 0.301 nan 8.230 nan 0.000 0.447 463 C N -0.523 118.742 119.300 -0.058 0.000 2.576 463 C HA 0.137 4.597 4.460 -0.000 0.000 0.267 463 C C 1.338 176.265 174.990 -0.104 0.000 1.364 463 C CA -0.454 58.514 59.018 -0.084 0.000 1.723 463 C CB -0.743 26.925 27.740 -0.121 0.000 1.778 463 C HN 0.292 nan 8.230 nan 0.000 0.572 464 M N 2.327 121.773 119.600 -0.256 0.000 2.274 464 M HA 0.293 4.773 4.480 -0.000 0.000 0.344 464 M C -2.439 173.706 176.300 -0.257 0.000 1.161 464 M CA -2.965 51.998 55.300 -0.562 0.000 1.126 464 M CB -0.063 31.707 32.600 -1.383 0.000 1.522 464 M HN -0.160 nan 8.290 nan 0.000 0.461 465 P HA 0.009 nan 4.420 nan 0.000 0.271 465 P C -0.249 177.180 177.300 0.216 0.000 1.233 465 P CA -0.198 62.762 63.100 -0.233 0.000 0.764 465 P CB -0.017 31.199 31.700 -0.806 0.000 0.825 466 N N 4.005 122.916 118.700 0.352 0.000 2.256 466 N HA -0.134 4.605 4.740 -0.000 0.000 0.277 466 N C 1.615 177.292 175.510 0.279 0.000 1.362 466 N CA 0.302 53.514 53.050 0.271 0.000 0.861 466 N CB 0.485 39.069 38.487 0.162 0.000 1.136 466 N HN 0.417 nan 8.380 nan 0.000 0.492 467 R N 3.354 124.018 120.500 0.273 0.000 2.120 467 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 467 R C 1.259 177.597 176.300 0.063 0.000 1.123 467 R CA 1.027 57.224 56.100 0.162 0.000 0.975 467 R CB -0.128 30.213 30.300 0.069 0.000 0.866 467 R HN 0.570 nan 8.270 nan 0.000 0.446 468 E N 0.914 121.133 120.200 0.031 0.000 2.028 468 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 468 E C 2.153 178.699 176.600 -0.091 0.000 0.988 468 E CA 1.546 57.933 56.400 -0.022 0.000 0.799 468 E CB 0.052 29.740 29.700 -0.020 0.000 0.755 468 E HN 0.194 nan 8.360 nan 0.000 0.447 469 V N 0.466 120.269 119.914 -0.183 0.000 2.332 469 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 469 V C 0.986 176.752 176.094 -0.547 0.000 1.055 469 V CA 1.628 63.662 62.300 -0.443 0.000 1.038 469 V CB -0.464 30.938 31.823 -0.703 0.000 0.651 469 V HN 0.272 nan 8.190 nan 0.000 0.450 470 Y N 0.156 120.459 120.300 0.005 0.000 2.813 470 Y HA 0.280 4.830 4.550 -0.000 0.000 0.378 470 Y C 1.838 177.723 175.900 -0.025 0.000 1.023 470 Y CA -0.164 57.925 58.100 -0.019 0.000 1.567 470 Y CB -0.288 38.145 38.460 -0.046 0.000 1.492 470 Y HN 0.221 nan 8.280 nan 0.000 0.533 471 S N -1.721 114.004 115.700 0.040 0.000 2.428 471 S HA -0.043 4.426 4.470 -0.000 0.000 0.230 471 S C 0.927 175.537 174.600 0.016 0.000 1.014 471 S CA 0.745 58.955 58.200 0.016 0.000 0.957 471 S CB -0.468 62.726 63.200 -0.010 0.000 0.784 471 S HN 0.421 nan 8.310 nan 0.000 0.499 472 T N -0.101 114.472 114.554 0.031 0.000 2.912 472 T HA 0.663 5.013 4.350 -0.000 0.000 0.288 472 T C -3.346 171.384 174.700 0.049 0.000 1.030 472 T CA -2.496 59.618 62.100 0.025 0.000 1.020 472 T CB 1.243 70.119 68.868 0.013 0.000 1.056 472 T HN -0.113 nan 8.240 nan 0.000 0.480 473 P HA 0.406 nan 4.420 nan 0.000 0.266 473 P C -0.881 176.428 177.300 0.015 0.000 1.195 473 P CA -0.181 62.916 63.100 -0.005 0.000 0.768 473 P CB 0.213 31.890 31.700 -0.038 0.000 0.838 474 A N 2.036 124.851 122.820 -0.009 0.000 2.354 474 A HA 0.879 5.199 4.320 -0.000 0.000 0.321 474 A C -0.874 176.657 177.584 -0.088 0.000 1.125 474 A CA -0.414 51.630 52.037 0.011 0.000 0.799 474 A CB 1.550 20.627 19.000 0.129 0.000 1.293 474 A HN 0.561 nan 8.150 nan 0.000 0.452 475 A N 0.027 122.814 122.820 -0.056 0.000 2.549 475 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 475 A C -0.689 176.868 177.584 -0.045 0.000 1.061 475 A CA -0.423 51.557 52.037 -0.096 0.000 0.690 475 A CB 1.429 20.380 19.000 -0.082 0.000 1.287 475 A HN 0.939 nan 8.150 nan 0.000 0.402 476 T N 2.168 116.681 114.554 -0.069 0.000 2.985 476 T HA 0.412 4.762 4.350 -0.000 0.000 0.315 476 T C -0.619 174.130 174.700 0.081 0.000 1.001 476 T CA 0.030 62.167 62.100 0.061 0.000 1.016 476 T CB 0.533 69.536 68.868 0.224 0.000 0.993 476 T HN 0.615 nan 8.240 nan 0.000 0.454 477 I N 2.850 123.461 120.570 0.068 0.000 2.395 477 I HA 0.575 4.745 4.170 -0.000 0.000 0.289 477 I C -0.254 175.936 176.117 0.120 0.000 1.023 477 I CA 0.381 61.722 61.300 0.069 0.000 1.350 477 I CB 0.572 38.580 38.000 0.013 0.000 1.409 477 I HN 0.502 nan 8.210 nan 0.000 0.507 478 S N 6.404 122.195 115.700 0.151 0.000 2.595 478 S HA 0.466 4.936 4.470 -0.000 0.000 0.281 478 S C -0.714 173.925 174.600 0.064 0.000 1.117 478 S CA -0.752 57.513 58.200 0.109 0.000 0.873 478 S CB 1.907 65.173 63.200 0.111 0.000 1.108 478 S HN 0.699 nan 8.310 nan 0.000 0.477 479 R N 0.213 120.733 120.500 0.033 0.000 2.679 479 R HA 0.247 4.587 4.340 -0.000 0.000 0.268 479 R C -0.818 175.506 176.300 0.039 0.000 1.044 479 R CA 0.263 56.378 56.100 0.024 0.000 1.105 479 R CB 0.137 30.446 30.300 0.015 0.000 0.989 479 R HN 0.616 nan 8.270 nan 0.000 0.447 480 C N 5.045 124.374 119.300 0.049 0.000 2.978 480 C HA 0.459 4.919 4.460 -0.000 0.000 0.274 480 C C 0.440 175.485 174.990 0.092 0.000 1.087 480 C CA -0.335 58.741 59.018 0.096 0.000 1.453 480 C CB -0.369 27.461 27.740 0.151 0.000 1.838 480 C HN 0.986 nan 8.230 nan 0.000 0.470 481 G N 4.748 113.595 108.800 0.078 0.000 2.353 481 G HA2 0.416 4.376 3.960 -0.000 0.000 0.239 481 G HA3 0.416 4.376 3.960 -0.000 0.000 0.239 481 G C -0.520 174.445 174.900 0.108 0.000 1.295 481 G CA -0.014 45.130 45.100 0.073 0.000 0.884 481 G HN 0.829 nan 8.290 nan 0.000 0.537 482 L N 2.071 123.360 121.223 0.109 0.000 2.322 482 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 482 L C 0.367 177.299 176.870 0.104 0.000 1.014 482 L CA -0.751 54.176 54.840 0.146 0.000 0.815 482 L CB 1.741 43.914 42.059 0.190 0.000 1.247 482 L HN 0.604 nan 8.230 nan 0.000 0.421 483 D N 1.180 121.637 120.400 0.097 0.000 2.689 483 D HA -0.183 4.457 4.640 -0.000 0.000 0.237 483 D C 1.078 177.407 176.300 0.048 0.000 1.148 483 D CA 0.950 54.991 54.000 0.068 0.000 0.656 483 D CB -0.275 40.568 40.800 0.073 0.000 1.050 483 D HN 0.605 nan 8.370 nan 0.000 0.426 484 S N -1.018 114.708 115.700 0.043 0.000 2.387 484 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 484 S C 2.115 176.728 174.600 0.022 0.000 1.026 484 S CA 0.891 59.111 58.200 0.033 0.000 0.972 484 S CB 0.066 63.284 63.200 0.031 0.000 0.814 484 S HN 0.531 nan 8.310 nan 0.000 0.477 485 I N 1.723 122.303 120.570 0.016 0.000 2.163 485 I HA -0.189 3.980 4.170 -0.000 0.000 0.240 485 I C 2.721 178.846 176.117 0.012 0.000 1.081 485 I CA 1.210 62.516 61.300 0.010 0.000 1.353 485 I CB -0.515 37.487 38.000 0.003 0.000 1.054 485 I HN 0.252 nan 8.210 nan 0.000 0.407 486 A N 0.600 123.430 122.820 0.016 0.000 1.902 486 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 486 A C 2.228 179.823 177.584 0.019 0.000 1.181 486 A CA 1.995 54.042 52.037 0.017 0.000 0.623 486 A CB -0.947 18.065 19.000 0.020 0.000 0.818 486 A HN 0.396 nan 8.150 nan 0.000 0.443 487 V N -3.454 116.474 119.914 0.023 0.000 3.649 487 V HA 0.206 4.326 4.120 -0.000 0.000 0.275 487 V C 0.460 176.566 176.094 0.019 0.000 1.281 487 V CA 0.951 63.265 62.300 0.023 0.000 1.143 487 V CB -0.695 31.146 31.823 0.030 0.000 0.892 487 V HN 0.503 nan 8.190 nan 0.000 0.441 488 D N 1.213 121.623 120.400 0.016 0.000 2.723 488 D HA -0.123 4.517 4.640 -0.000 0.000 0.236 488 D C 1.258 177.566 176.300 0.013 0.000 1.138 488 D CA 1.503 55.510 54.000 0.013 0.000 0.676 488 D CB -1.464 39.342 40.800 0.010 0.000 1.069 488 D HN 1.535 nan 8.370 nan 0.000 0.430 489 G N -1.280 107.530 108.800 0.017 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 0.557 175.468 174.900 0.017 0.000 1.024 489 G CA 0.693 45.803 45.100 0.017 0.000 0.784 489 G HN 1.483 nan 8.290 nan 0.000 0.507 490 A N 0.151 122.983 122.820 0.019 0.000 2.545 490 A HA 0.538 4.858 4.320 -0.000 0.000 0.253 490 A C 0.108 177.703 177.584 0.018 0.000 1.074 490 A CA 0.143 52.190 52.037 0.018 0.000 0.760 490 A CB 0.346 19.358 19.000 0.019 0.000 1.005 490 A HN 0.193 nan 8.150 nan 0.000 0.506 491 P HA -0.185 nan 4.420 nan 0.000 0.217 491 P C 1.336 178.646 177.300 0.015 0.000 1.148 491 P CA 1.961 65.070 63.100 0.014 0.000 0.828 491 P CB 0.068 31.776 31.700 0.012 0.000 0.783 492 S N -1.991 113.719 115.700 0.017 0.000 2.754 492 S HA 0.106 4.576 4.470 -0.000 0.000 0.223 492 S C 1.205 175.819 174.600 0.024 0.000 0.951 492 S CA 0.004 58.216 58.200 0.019 0.000 0.954 492 S CB -0.560 62.652 63.200 0.019 0.000 0.780 492 S HN -0.022 nan 8.310 nan 0.000 0.509 493 R N 0.909 121.425 120.500 0.027 0.000 2.577 493 R HA 0.411 4.751 4.340 -0.000 0.000 0.344 493 R C -0.579 175.744 176.300 0.038 0.000 1.037 493 R CA -0.081 56.041 56.100 0.037 0.000 1.102 493 R CB 0.403 30.727 30.300 0.041 0.000 1.313 493 R HN 0.290 nan 8.270 nan 0.000 0.561 494 S N 1.229 116.941 115.700 0.021 0.000 2.501 494 S HA 0.593 5.063 4.470 -0.000 0.000 0.301 494 S C 0.524 175.106 174.600 -0.030 0.000 1.096 494 S CA -0.741 57.466 58.200 0.012 0.000 1.063 494 S CB 1.834 65.042 63.200 0.013 0.000 1.042 494 S HN 0.285 nan 8.310 nan 0.000 0.494 495 I N -0.749 119.780 120.570 -0.068 0.000 3.619 495 I HA 0.716 4.886 4.170 -0.000 0.000 0.284 495 I C -0.945 175.112 176.117 -0.100 0.000 1.240 495 I CA -0.998 60.194 61.300 -0.180 0.000 1.016 495 I CB 0.984 38.686 38.000 -0.496 0.000 1.374 495 I HN 0.247 nan 8.210 nan 0.000 0.553 496 D N 0.706 121.027 120.400 -0.132 0.000 2.198 496 D HA 0.416 5.056 4.640 -0.000 0.000 0.247 496 D C -1.451 174.796 176.300 -0.088 0.000 1.010 496 D CA -0.111 53.849 54.000 -0.067 0.000 0.880 496 D CB 2.087 42.852 40.800 -0.057 0.000 1.209 496 D HN 0.641 nan 8.370 nan 0.000 0.451 497 C N 2.760 122.029 119.300 -0.052 0.000 2.364 497 C HA 0.638 5.098 4.460 -0.000 0.000 0.324 497 C C -0.472 174.486 174.990 -0.053 0.000 1.234 497 C CA -0.686 58.217 59.018 -0.192 0.000 1.417 497 C CB -0.290 27.379 27.740 -0.119 0.000 2.101 497 C HN 0.636 nan 8.230 nan 0.000 0.466 498 M N 6.477 125.951 119.600 -0.209 0.000 2.149 498 M HA 0.511 4.991 4.480 -0.000 0.000 0.342 498 M C -1.020 175.045 176.300 -0.391 0.000 1.068 498 M CA -0.661 54.521 55.300 -0.197 0.000 0.991 498 M CB 1.031 33.533 32.600 -0.163 0.000 1.596 498 M HN 0.743 nan 8.290 nan 0.000 0.439 499 L N 7.288 128.114 121.223 -0.662 0.000 2.313 499 L HA 0.475 4.815 4.340 -0.000 0.000 0.282 499 L C -1.091 175.466 176.870 -0.521 0.000 1.092 499 L CA 0.280 54.604 54.840 -0.860 0.000 0.831 499 L CB 0.366 41.560 42.059 -1.442 0.000 1.159 499 L HN 0.623 nan 8.230 nan 0.000 0.442 500 I N 6.501 126.806 120.570 -0.443 0.000 2.377 500 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 500 I C -0.425 175.481 176.117 -0.351 0.000 0.987 500 I CA -0.560 60.550 61.300 -0.316 0.000 1.185 500 I CB 1.397 39.262 38.000 -0.225 0.000 1.341 500 I HN 0.493 nan 8.210 nan 0.000 0.455 501 I N 6.486 126.849 120.570 -0.344 0.000 2.330 501 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 501 I C 0.043 175.989 176.117 -0.285 0.000 1.001 501 I CA -0.250 60.788 61.300 -0.438 0.000 1.193 501 I CB 0.759 38.325 38.000 -0.723 0.000 1.345 501 I HN 0.598 nan 8.210 nan 0.000 0.461 502 N N 3.369 121.943 118.700 -0.209 0.000 2.747 502 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 502 N C -0.011 175.453 175.510 -0.076 0.000 1.107 502 N CA 0.722 53.714 53.050 -0.098 0.000 0.707 502 N CB -0.914 37.550 38.487 -0.039 0.000 1.054 502 N HN 0.603 nan 8.380 nan 0.000 0.555 503 K N 1.084 121.428 120.400 -0.092 0.000 2.379 503 K HA 0.170 4.490 4.320 -0.000 0.000 0.284 503 K C -2.283 174.282 176.600 -0.059 0.000 1.044 503 K CA -1.185 55.059 56.287 -0.071 0.000 0.974 503 K CB 0.582 33.035 32.500 -0.078 0.000 0.962 503 K HN -0.089 nan 8.250 nan 0.000 0.474 504 P HA 0.071 nan 4.420 nan 0.000 0.268 504 P C -1.400 175.874 177.300 -0.044 0.000 1.205 504 P CA -0.031 63.039 63.100 -0.049 0.000 0.771 504 P CB 0.683 32.357 31.700 -0.044 0.000 0.858 505 K N 2.298 122.671 120.400 -0.045 0.000 2.619 505 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 505 K C 0.324 176.899 176.600 -0.043 0.000 0.987 505 K CA 0.321 56.583 56.287 -0.042 0.000 0.844 505 K CB 0.874 33.348 32.500 -0.043 0.000 1.237 505 K HN 0.618 nan 8.250 nan 0.000 0.447 506 G N 1.608 110.385 108.800 -0.039 0.000 2.574 506 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.286 506 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.286 506 G C 0.399 175.276 174.900 -0.039 0.000 1.212 506 G CA 0.394 45.472 45.100 -0.037 0.000 0.979 506 G HN 1.313 nan 8.290 nan 0.000 0.557 507 V N -1.519 118.373 119.914 -0.037 0.000 3.249 507 V HA 0.738 4.858 4.120 -0.000 0.000 0.338 507 V C 1.227 177.295 176.094 -0.045 0.000 1.363 507 V CA 0.797 63.073 62.300 -0.039 0.000 1.205 507 V CB -0.400 31.406 31.823 -0.028 0.000 1.164 507 V HN 2.144 nan 8.190 nan 0.000 0.458 508 A N 0.455 123.248 122.820 -0.045 0.000 2.425 508 A HA 0.530 4.850 4.320 -0.000 0.000 0.249 508 A C 1.252 178.787 177.584 -0.083 0.000 1.084 508 A CA 0.649 52.665 52.037 -0.035 0.000 0.781 508 A CB 0.509 19.497 19.000 -0.020 0.000 1.019 508 A HN 0.439 nan 8.150 nan 0.000 0.490 509 T N 0.789 115.276 114.554 -0.113 0.000 2.939 509 T HA 0.145 4.495 4.350 -0.000 0.000 0.254 509 T C -0.306 174.096 174.700 -0.498 0.000 1.041 509 T CA 1.415 63.306 62.100 -0.349 0.000 1.142 509 T CB -0.230 68.357 68.868 -0.468 0.000 0.874 509 T HN 0.573 nan 8.240 nan 0.000 0.452 510 Y N 1.236 121.568 120.300 0.055 0.000 2.485 510 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 510 Y C 0.327 176.294 175.900 0.112 0.000 0.998 510 Y CA -1.428 56.704 58.100 0.053 0.000 1.059 510 Y CB 1.710 40.192 38.460 0.036 0.000 1.234 510 Y HN -0.062 nan 8.280 nan 0.000 0.461 511 T N 0.466 115.121 114.554 0.169 0.000 2.906 511 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 511 T C -1.387 173.311 174.700 -0.004 0.000 1.061 511 T CA -0.876 61.285 62.100 0.102 0.000 1.000 511 T CB 1.261 70.123 68.868 -0.011 0.000 1.103 511 T HN 0.558 nan 8.240 nan 0.000 0.486 512 L N 1.970 123.189 121.223 -0.008 0.000 2.406 512 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 512 L C -0.451 176.243 176.870 -0.294 0.000 0.980 512 L CA -0.800 53.918 54.840 -0.204 0.000 0.831 512 L CB 2.529 44.507 42.059 -0.135 0.000 1.253 512 L HN 0.818 nan 8.230 nan 0.000 0.406 513 T N 2.512 116.819 114.554 -0.411 0.000 2.792 513 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 513 T C -0.587 173.782 174.700 -0.551 0.000 0.990 513 T CA -0.298 61.601 62.100 -0.337 0.000 0.960 513 T CB 0.701 69.441 68.868 -0.213 0.000 0.939 513 T HN 0.080 nan 8.240 nan 0.000 0.439 514 F N 2.810 122.678 119.950 -0.137 0.000 2.350 514 F HA 0.466 4.993 4.527 -0.000 0.000 0.365 514 F C 0.882 176.404 175.800 -0.463 0.000 1.122 514 F CA -0.934 56.867 58.000 -0.333 0.000 1.139 514 F CB 0.728 39.590 39.000 -0.229 0.000 1.220 514 F HN 0.236 nan 8.300 nan 0.000 0.499 515 R N 3.806 124.050 120.500 -0.426 0.000 2.295 515 R HA 0.520 4.860 4.340 -0.000 0.000 0.324 515 R C -1.562 174.382 176.300 -0.594 0.000 0.968 515 R CA -0.566 55.308 56.100 -0.376 0.000 0.837 515 R CB 0.643 30.816 30.300 -0.211 0.000 1.133 515 R HN 0.410 nan 8.270 nan 0.000 0.450 516 F N 5.584 125.299 119.950 -0.392 0.000 2.405 516 F HA 0.418 4.945 4.527 -0.000 0.000 0.355 516 F C -0.033 175.666 175.800 -0.169 0.000 1.121 516 F CA -0.432 57.358 58.000 -0.350 0.000 1.112 516 F CB 1.027 39.730 39.000 -0.495 0.000 1.126 516 F HN 0.193 nan 8.300 nan 0.000 0.481 517 L N 2.776 123.948 121.223 -0.086 0.000 2.350 517 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 517 L C -0.442 176.356 176.870 -0.121 0.000 1.015 517 L CA -1.263 53.561 54.840 -0.026 0.000 0.821 517 L CB 1.839 43.872 42.059 -0.042 0.000 1.370 517 L HN 0.549 nan 8.230 nan 0.000 0.416 518 N N 0.923 119.633 118.700 0.016 0.000 2.738 518 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 518 N C 0.345 175.828 175.510 -0.044 0.000 1.047 518 N CA 0.718 53.770 53.050 0.003 0.000 0.707 518 N CB -1.346 37.125 38.487 -0.027 0.000 0.937 518 N HN 0.536 nan 8.380 nan 0.000 0.545 519 F N 1.158 121.115 119.950 0.012 0.000 2.333 519 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 519 F C 2.207 178.006 175.800 -0.001 0.000 1.083 519 F CA 1.332 59.331 58.000 -0.003 0.000 1.395 519 F CB -0.090 38.897 39.000 -0.021 0.000 1.056 519 F HN 0.316 nan 8.300 nan 0.000 0.529 520 N N 0.997 119.794 118.700 0.162 0.000 2.520 520 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 520 N C 1.461 177.004 175.510 0.055 0.000 1.068 520 N CA 0.809 53.915 53.050 0.093 0.000 0.911 520 N CB -0.735 37.796 38.487 0.072 0.000 0.961 520 N HN 0.258 nan 8.380 nan 0.000 0.446 521 R N -0.100 120.422 120.500 0.037 0.000 2.159 521 R HA 0.068 4.408 4.340 -0.000 0.000 0.237 521 R C 0.332 176.647 176.300 0.024 0.000 1.131 521 R CA 0.402 56.513 56.100 0.018 0.000 0.982 521 R CB -0.274 30.022 30.300 -0.007 0.000 0.868 521 R HN 0.285 nan 8.270 nan 0.000 0.453 522 L N 1.141 122.388 121.223 0.040 0.000 2.416 522 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 522 L C 1.716 178.610 176.870 0.040 0.000 1.161 522 L CA -0.241 54.626 54.840 0.045 0.000 0.845 522 L CB 1.403 43.505 42.059 0.073 0.000 1.119 522 L HN 0.141 nan 8.230 nan 0.000 0.464 523 S N 1.021 116.741 115.700 0.033 0.000 2.402 523 S HA 0.098 4.568 4.470 -0.000 0.000 0.229 523 S C 0.777 175.393 174.600 0.027 0.000 1.021 523 S CA 0.408 58.624 58.200 0.027 0.000 0.974 523 S CB -0.031 63.183 63.200 0.023 0.000 0.800 523 S HN 0.886 nan 8.310 nan 0.000 0.484 524 G N -0.521 108.298 108.800 0.033 0.000 2.561 524 G HA2 0.508 4.468 3.960 -0.000 0.000 0.310 524 G HA3 0.508 4.468 3.960 -0.000 0.000 0.310 524 G C -0.441 174.480 174.900 0.035 0.000 1.292 524 G CA -0.490 44.627 45.100 0.028 0.000 0.811 524 G HN 0.506 nan 8.290 nan 0.000 0.482 525 G N -0.284 108.531 108.800 0.026 0.000 2.272 525 G HA2 0.476 4.436 3.960 -0.000 0.000 0.247 525 G HA3 0.476 4.436 3.960 -0.000 0.000 0.247 525 G C -0.199 174.727 174.900 0.045 0.000 1.272 525 G CA 0.803 45.919 45.100 0.027 0.000 0.921 525 G HN 0.703 nan 8.290 nan 0.000 0.495 526 T N 2.535 117.128 114.554 0.066 0.000 2.916 526 T HA 0.292 4.642 4.350 -0.000 0.000 0.298 526 T C -0.202 174.573 174.700 0.125 0.000 1.031 526 T CA -0.644 61.510 62.100 0.090 0.000 0.993 526 T CB 1.949 70.880 68.868 0.105 0.000 1.045 526 T HN 0.422 nan 8.240 nan 0.000 0.454 527 L N 3.354 124.651 121.223 0.122 0.000 2.584 527 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 527 L C -0.106 176.916 176.870 0.254 0.000 1.195 527 L CA -0.040 54.890 54.840 0.151 0.000 0.920 527 L CB -0.318 41.803 42.059 0.102 0.000 1.173 527 L HN 0.637 nan 8.230 nan 0.000 0.489 528 F N 6.253 126.259 119.950 0.093 0.000 2.661 528 F HA 0.234 4.761 4.527 -0.000 0.000 0.356 528 F C 0.310 176.170 175.800 0.100 0.000 1.244 528 F CA -0.475 57.599 58.000 0.122 0.000 1.290 528 F CB -0.685 38.409 39.000 0.157 0.000 1.677 528 F HN 0.465 nan 8.300 nan 0.000 0.649 529 K N 3.638 124.140 120.400 0.171 0.000 2.579 529 K HA 0.199 4.519 4.320 -0.000 0.000 0.225 529 K C 0.031 176.678 176.600 0.078 0.000 0.992 529 K CA -0.337 55.977 56.287 0.045 0.000 1.018 529 K CB 0.555 33.084 32.500 0.048 0.000 1.249 529 K HN 0.494 nan 8.250 nan 0.000 0.489 530 T N 0.220 114.814 114.554 0.067 0.000 2.813 530 T HA 0.119 4.469 4.350 -0.000 0.000 0.297 530 T C 0.410 175.178 174.700 0.112 0.000 1.036 530 T CA -0.468 61.726 62.100 0.157 0.000 1.044 530 T CB 0.716 69.758 68.868 0.290 0.000 0.993 530 T HN 0.340 nan 8.240 nan 0.000 0.535 531 D N 0.436 120.905 120.400 0.116 0.000 2.335 531 D HA 0.182 4.822 4.640 -0.000 0.000 0.236 531 D C 0.037 176.379 176.300 0.071 0.000 1.297 531 D CA -0.390 53.653 54.000 0.071 0.000 0.906 531 D CB 0.272 41.108 40.800 0.060 0.000 1.164 531 D HN 0.440 nan 8.370 nan 0.000 0.469 532 V N 1.595 121.525 119.914 0.026 0.000 2.470 532 V HA 0.142 4.262 4.120 -0.000 0.000 0.276 532 V C 0.327 176.432 176.094 0.018 0.000 1.040 532 V CA -0.170 62.140 62.300 0.017 0.000 1.008 532 V CB 0.096 31.909 31.823 -0.016 0.000 0.990 532 V HN 0.207 nan 8.190 nan 0.000 0.477 533 L N 4.821 126.070 121.223 0.043 0.000 2.325 533 L HA 0.674 5.014 4.340 -0.000 0.000 0.278 533 L C 0.122 176.914 176.870 -0.129 0.000 1.023 533 L CA -0.241 54.565 54.840 -0.057 0.000 0.811 533 L CB 1.965 44.062 42.059 0.064 0.000 1.249 533 L HN 0.524 nan 8.230 nan 0.000 0.431 534 T N 1.926 116.269 114.554 -0.352 0.000 2.879 534 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 534 T C -0.874 173.505 174.700 -0.535 0.000 0.993 534 T CA -0.364 61.581 62.100 -0.258 0.000 0.975 534 T CB 0.977 69.773 68.868 -0.119 0.000 0.981 534 T HN 0.145 nan 8.240 nan 0.000 0.439 535 F N 0.597 120.612 119.950 0.108 0.000 2.640 535 F HA 0.792 5.319 4.527 -0.000 0.000 0.324 535 F C 0.466 176.282 175.800 0.027 0.000 1.077 535 F CA -0.860 57.191 58.000 0.086 0.000 0.965 535 F CB 2.316 41.390 39.000 0.123 0.000 1.351 535 F HN 0.329 nan 8.300 nan 0.000 0.487 536 T N 0.637 115.334 114.554 0.238 0.000 2.956 536 T HA 0.596 4.946 4.350 -0.000 0.000 0.312 536 T C -1.853 172.927 174.700 0.134 0.000 1.151 536 T CA -0.787 61.347 62.100 0.058 0.000 1.024 536 T CB 1.734 70.636 68.868 0.058 0.000 1.140 536 T HN 0.557 nan 8.240 nan 0.000 0.473 537 Y N -0.951 119.403 120.300 0.091 0.000 2.638 537 Y HA 0.766 5.316 4.550 -0.000 0.000 0.335 537 Y C -1.128 174.884 175.900 0.186 0.000 1.155 537 Y CA -1.686 56.497 58.100 0.138 0.000 1.046 537 Y CB 0.205 38.610 38.460 -0.092 0.000 1.303 537 Y HN 0.353 nan 8.280 nan 0.000 0.460 538 V N 2.774 123.046 119.914 0.597 0.000 2.508 538 V HA 0.468 4.588 4.120 -0.000 0.000 0.281 538 V C 0.998 177.353 176.094 0.436 0.000 1.041 538 V CA 0.300 62.816 62.300 0.360 0.000 1.016 538 V CB 0.384 32.327 31.823 0.199 0.000 0.984 538 V HN 1.051 nan 8.190 nan 0.000 0.478 539 G N 3.228 112.168 108.800 0.233 0.000 2.569 539 G HA2 0.336 4.296 3.960 -0.000 0.000 0.249 539 G HA3 0.336 4.296 3.960 -0.000 0.000 0.249 539 G C -0.113 174.874 174.900 0.145 0.000 1.216 539 G CA -0.221 44.993 45.100 0.190 0.000 0.845 539 G HN 0.767 nan 8.290 nan 0.000 0.568 540 E N 0.207 120.463 120.200 0.093 0.000 2.390 540 E HA 0.066 4.416 4.350 -0.000 0.000 0.261 540 E C 0.377 177.021 176.600 0.073 0.000 1.076 540 E CA -0.319 56.128 56.400 0.078 0.000 0.905 540 E CB 0.388 30.089 29.700 0.001 0.000 0.984 540 E HN 0.406 nan 8.360 nan 0.000 0.427 541 N N 2.624 121.375 118.700 0.085 0.000 2.515 541 N HA 0.074 4.814 4.740 -0.000 0.000 0.279 541 N C -0.158 175.409 175.510 0.094 0.000 1.164 541 N CA -0.432 52.664 53.050 0.077 0.000 0.982 541 N CB 1.006 39.534 38.487 0.068 0.000 1.170 541 N HN 0.500 nan 8.380 nan 0.000 0.474 542 Q N 0.000 119.856 119.800 0.093 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.875 55.803 0.119 0.000 1.022 542 Q CB 0.000 28.812 28.738 0.124 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481