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_R 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 0.000 177.569 177.584 -0.026 0.000 1.274 361 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 361 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 362 P HA 0.634 nan 4.420 nan 0.000 0.274 362 P C -0.876 176.402 177.300 -0.038 0.000 1.237 362 P CA -0.226 62.852 63.100 -0.036 0.000 0.793 362 P CB 1.094 32.774 31.700 -0.034 0.000 0.977 363 I N 0.092 120.629 120.570 -0.055 0.000 2.710 363 I HA 0.206 4.376 4.170 0.000 0.000 0.290 363 I C -1.497 174.539 176.117 -0.136 0.000 1.318 363 I CA -0.238 61.017 61.300 -0.074 0.000 1.045 363 I CB 2.394 40.373 38.000 -0.035 0.000 1.307 363 I HN 0.277 nan 8.210 nan 0.000 0.424 364 T N 7.911 122.344 114.554 -0.202 0.000 2.792 364 T HA 0.605 4.955 4.350 0.000 0.000 0.280 364 T C -0.341 174.107 174.700 -0.419 0.000 0.990 364 T CA -0.381 61.540 62.100 -0.298 0.000 0.960 364 T CB 1.390 70.031 68.868 -0.379 0.000 0.939 364 T HN 0.358 nan 8.240 nan 0.000 0.439 365 L N 4.893 125.846 121.223 -0.450 0.000 2.322 365 L HA 0.784 5.124 4.340 0.000 0.000 0.281 365 L C -0.682 175.784 176.870 -0.674 0.000 1.014 365 L CA -0.847 53.563 54.840 -0.717 0.000 0.815 365 L CB 1.252 42.853 42.059 -0.763 0.000 1.247 365 L HN 0.704 nan 8.230 nan 0.000 0.421 366 W N 1.484 122.084 121.300 -1.167 0.000 2.923 366 W HA 0.355 5.015 4.660 0.000 0.000 0.373 366 W C 0.178 176.323 176.519 -0.623 0.000 1.205 366 W CA -0.648 56.183 57.345 -0.857 0.000 1.180 366 W CB 0.527 29.704 29.460 -0.472 0.000 1.477 366 W HN 0.452 nan 8.180 nan 0.000 0.581 367 T N -0.441 113.912 114.554 -0.336 0.000 3.081 367 T HA 0.438 4.788 4.350 0.000 0.000 0.255 367 T C 1.014 175.321 174.700 -0.656 0.000 1.113 367 T CA 0.990 62.937 62.100 -0.255 0.000 1.082 367 T CB -0.635 68.141 68.868 -0.152 0.000 0.939 367 T HN 1.968 nan 8.240 nan 0.000 0.506 368 G N 2.314 110.145 108.800 -1.616 0.000 2.746 368 G HA2 0.013 3.973 3.960 0.000 0.000 0.685 368 G HA3 0.013 3.973 3.960 0.000 0.000 0.685 368 G C -3.099 171.205 174.900 -0.994 0.000 1.350 368 G CA -0.657 43.440 45.100 -1.671 0.000 0.837 368 G HN 0.428 nan 8.290 nan 0.000 0.564 369 P HA 0.464 nan 4.420 nan 0.000 0.276 369 P C 0.798 178.007 177.300 -0.152 0.000 1.252 369 P CA 1.317 64.285 63.100 -0.219 0.000 0.802 369 P CB 0.819 32.451 31.700 -0.113 0.000 1.035 370 G N 0.975 109.718 108.800 -0.095 0.000 2.359 370 G HA2 -0.143 3.817 3.960 0.000 0.000 0.298 370 G HA3 -0.143 3.817 3.960 0.000 0.000 0.298 370 G C -1.948 172.913 174.900 -0.066 0.000 1.030 370 G CA -0.508 44.547 45.100 -0.075 0.000 1.149 370 G HN 0.562 nan 8.290 nan 0.000 0.512 371 P HA 0.318 nan 4.420 nan 0.000 0.269 371 P C 0.660 177.939 177.300 -0.036 0.000 1.215 371 P CA -0.026 63.047 63.100 -0.044 0.000 0.780 371 P CB 0.932 32.627 31.700 -0.009 0.000 0.898 372 S N 1.049 116.731 115.700 -0.030 0.000 2.608 372 S HA 0.209 4.679 4.470 0.000 0.000 0.261 372 S C 0.841 175.422 174.600 -0.031 0.000 1.314 372 S CA -0.563 57.622 58.200 -0.024 0.000 0.992 372 S CB -0.006 63.189 63.200 -0.008 0.000 0.935 372 S HN 0.317 nan 8.310 nan 0.000 0.564 373 I N 2.983 123.524 120.570 -0.049 0.000 2.483 373 I HA 0.051 4.221 4.170 0.000 0.000 0.291 373 I C 0.495 176.546 176.117 -0.109 0.000 1.112 373 I CA -0.086 61.164 61.300 -0.084 0.000 1.350 373 I CB -0.369 37.563 38.000 -0.113 0.000 1.419 373 I HN 0.611 nan 8.210 nan 0.000 0.523 374 N N 3.878 122.539 118.700 -0.066 0.000 2.118 374 N HA 0.107 4.847 4.740 0.000 0.000 0.226 374 N C 0.136 175.693 175.510 0.078 0.000 1.305 374 N CA -0.275 52.784 53.050 0.014 0.000 0.890 374 N CB 0.762 39.278 38.487 0.049 0.000 1.118 374 N HN 0.462 nan 8.380 nan 0.000 0.511 375 G N 0.401 109.199 108.800 -0.002 0.000 2.468 375 G HA2 0.530 4.490 3.960 0.000 0.000 0.315 375 G HA3 0.530 4.490 3.960 0.000 0.000 0.315 375 G C -1.254 173.610 174.900 -0.061 0.000 1.203 375 G CA -0.527 44.623 45.100 0.083 0.000 0.962 375 G HN 0.110 nan 8.290 nan 0.000 0.476 376 F N 2.114 122.043 119.950 -0.035 0.000 2.420 376 F HA 0.464 4.991 4.527 0.000 0.000 0.352 376 F C 0.753 176.487 175.800 -0.110 0.000 1.108 376 F CA -0.313 57.644 58.000 -0.071 0.000 1.162 376 F CB 1.452 40.426 39.000 -0.043 0.000 1.118 376 F HN 0.147 nan 8.300 nan 0.000 0.510 377 I N 4.100 124.620 120.570 -0.083 0.000 2.418 377 I HA 0.213 4.383 4.170 0.000 0.000 0.287 377 I C -0.450 175.647 176.117 -0.032 0.000 1.008 377 I CA -0.952 60.261 61.300 -0.144 0.000 1.104 377 I CB 1.455 39.151 38.000 -0.507 0.000 1.264 377 I HN 0.600 nan 8.210 nan 0.000 0.438 378 N N 5.339 124.054 118.700 0.025 0.000 2.725 378 N HA -0.211 4.529 4.740 0.000 0.000 0.251 378 N C -0.305 175.252 175.510 0.078 0.000 1.031 378 N CA 1.229 54.305 53.050 0.044 0.000 0.720 378 N CB -0.840 37.666 38.487 0.030 0.000 0.930 378 N HN 0.826 nan 8.380 nan 0.000 0.543 379 D N -3.292 117.196 120.400 0.146 0.000 3.077 379 D HA -0.146 4.494 4.640 0.000 0.000 0.212 379 D C -0.504 175.990 176.300 0.324 0.000 1.125 379 D CA 1.611 55.745 54.000 0.222 0.000 0.970 379 D CB -1.440 39.420 40.800 0.100 0.000 1.110 379 D HN 0.458 nan 8.370 nan 0.000 0.419 380 T N 1.170 115.838 114.554 0.189 0.000 2.824 380 T HA 0.461 4.811 4.350 0.000 0.000 0.282 380 T C -2.649 171.817 174.700 -0.390 0.000 0.993 380 T CA -1.271 60.810 62.100 -0.032 0.000 0.967 380 T CB 2.975 71.821 68.868 -0.035 0.000 0.960 380 T HN -0.189 nan 8.240 nan 0.000 0.441 381 P HA 0.202 nan 4.420 nan 0.000 0.276 381 P C 0.651 177.688 177.300 -0.438 0.000 1.264 381 P CA -0.286 62.227 63.100 -0.979 0.000 0.769 381 P CB 0.721 31.805 31.700 -1.027 0.000 0.840 382 V N 1.429 121.126 119.914 -0.360 0.000 3.485 382 V HA 0.317 4.437 4.120 0.000 0.000 0.280 382 V C 0.474 176.470 176.094 -0.163 0.000 1.495 382 V CA 0.293 62.452 62.300 -0.235 0.000 1.018 382 V CB 0.106 31.756 31.823 -0.289 0.000 0.818 382 V HN 0.168 nan 8.190 nan 0.000 0.436 383 I N 1.788 122.267 120.570 -0.152 0.000 2.406 383 I HA 0.526 4.696 4.170 0.000 0.000 0.290 383 I C -0.021 176.105 176.117 0.015 0.000 0.999 383 I CA -0.609 60.688 61.300 -0.006 0.000 1.124 383 I CB 1.661 39.712 38.000 0.085 0.000 1.289 383 I HN 0.188 nan 8.210 nan 0.000 0.441 384 R N 4.993 125.508 120.500 0.026 0.000 2.205 384 R HA 0.439 4.779 4.340 0.000 0.000 0.342 384 R C -1.208 175.089 176.300 -0.005 0.000 1.058 384 R CA -0.208 55.891 56.100 -0.002 0.000 0.904 384 R CB 0.375 30.664 30.300 -0.019 0.000 1.089 384 R HN 0.679 nan 8.270 nan 0.000 0.471 385 C N 5.968 125.255 119.300 -0.022 0.000 2.251 385 C HA 0.291 4.751 4.460 0.000 0.000 0.323 385 C C -0.181 174.686 174.990 -0.205 0.000 1.241 385 C CA -1.077 57.830 59.018 -0.185 0.000 1.601 385 C CB -0.541 27.184 27.740 -0.025 0.000 2.251 385 C HN 0.732 nan 8.230 nan 0.000 0.488 386 F N 4.913 124.616 119.950 -0.411 0.000 2.424 386 F HA 0.724 5.251 4.527 0.000 0.000 0.356 386 F C -0.311 175.327 175.800 -0.270 0.000 1.110 386 F CA -0.434 57.404 58.000 -0.269 0.000 1.161 386 F CB 0.163 39.029 39.000 -0.222 0.000 1.115 386 F HN 0.490 nan 8.300 nan 0.000 0.507 387 I N 6.832 126.982 120.570 -0.700 0.000 2.533 387 I HA 0.298 4.468 4.170 0.000 0.000 0.290 387 I C -1.345 174.599 176.117 -0.287 0.000 1.056 387 I CA -0.728 60.380 61.300 -0.320 0.000 1.057 387 I CB 1.962 39.995 38.000 0.056 0.000 1.240 387 I HN 0.627 nan 8.210 nan 0.000 0.423 388 C N 7.783 127.018 119.300 -0.109 0.000 2.381 388 C HA 0.565 5.025 4.460 0.000 0.000 0.328 388 C C -0.649 174.410 174.990 0.114 0.000 1.190 388 C CA -0.486 58.538 59.018 0.010 0.000 1.369 388 C CB 0.203 27.987 27.740 0.074 0.000 2.029 388 C HN 0.691 nan 8.230 nan 0.000 0.448 389 L N 6.259 127.539 121.223 0.096 0.000 2.272 389 L HA 0.390 4.730 4.340 0.000 0.000 0.284 389 L C 0.242 177.070 176.870 -0.071 0.000 1.045 389 L CA 0.251 55.125 54.840 0.057 0.000 0.842 389 L CB 1.266 43.401 42.059 0.127 0.000 1.224 389 L HN 0.631 nan 8.230 nan 0.000 0.430 390 T N 2.449 116.955 114.554 -0.080 0.000 2.756 390 T HA 0.345 4.695 4.350 0.000 0.000 0.290 390 T C -0.135 174.497 174.700 -0.114 0.000 0.985 390 T CA -0.508 61.527 62.100 -0.108 0.000 0.955 390 T CB 1.235 70.050 68.868 -0.087 0.000 0.930 390 T HN 0.318 nan 8.240 nan 0.000 0.451 391 R N 3.458 123.892 120.500 -0.110 0.000 2.207 391 R HA 0.369 4.709 4.340 0.000 0.000 0.334 391 R C -0.259 176.001 176.300 -0.067 0.000 1.013 391 R CA -0.202 55.841 56.100 -0.095 0.000 0.858 391 R CB 0.140 30.392 30.300 -0.080 0.000 1.094 391 R HN 0.537 nan 8.270 nan 0.000 0.457 392 D N 1.142 121.507 120.400 -0.058 0.000 2.463 392 D HA 0.038 4.678 4.640 0.000 0.000 0.247 392 D C 1.003 177.285 176.300 -0.030 0.000 1.240 392 D CA 0.576 54.553 54.000 -0.039 0.000 1.151 392 D CB 0.291 41.072 40.800 -0.033 0.000 1.180 392 D HN 0.548 nan 8.370 nan 0.000 0.532 393 S N -0.017 115.670 115.700 -0.023 0.000 2.356 393 S HA -0.183 4.287 4.470 0.000 0.000 0.223 393 S C 1.423 176.017 174.600 -0.009 0.000 1.032 393 S CA 1.895 60.086 58.200 -0.015 0.000 1.005 393 S CB -0.050 63.143 63.200 -0.012 0.000 0.867 393 S HN 0.390 nan 8.310 nan 0.000 0.449 394 N N -0.588 118.106 118.700 -0.010 0.000 2.354 394 N HA 0.308 5.048 4.740 0.000 0.000 0.253 394 N C -0.252 175.257 175.510 -0.002 0.000 1.096 394 N CA -0.057 52.994 53.050 0.001 0.000 0.820 394 N CB 0.164 38.656 38.487 0.008 0.000 1.610 394 N HN 0.330 nan 8.380 nan 0.000 0.501 395 L N 1.400 122.610 121.223 -0.022 0.000 2.379 395 L HA 0.542 4.882 4.340 0.000 0.000 0.269 395 L C -0.431 176.358 176.870 -0.134 0.000 1.084 395 L CA -1.095 53.713 54.840 -0.053 0.000 0.802 395 L CB 1.916 43.953 42.059 -0.038 0.000 1.175 395 L HN -0.196 nan 8.230 nan 0.000 0.448 396 V N 0.650 120.388 119.914 -0.294 0.000 2.398 396 V HA 0.320 4.440 4.120 0.000 0.000 0.286 396 V C 0.048 175.881 176.094 -0.435 0.000 1.026 396 V CA -0.467 61.577 62.300 -0.428 0.000 0.868 396 V CB 1.661 33.052 31.823 -0.719 0.000 0.982 396 V HN 0.764 nan 8.190 nan 0.000 0.443 397 T N 4.448 118.868 114.554 -0.223 0.000 2.767 397 T HA 0.457 4.807 4.350 0.000 0.000 0.284 397 T C -0.171 174.510 174.700 -0.031 0.000 0.973 397 T CA -0.316 61.721 62.100 -0.105 0.000 0.996 397 T CB 1.387 70.230 68.868 -0.041 0.000 0.927 397 T HN 0.351 nan 8.240 nan 0.000 0.456 398 V N 5.113 125.077 119.914 0.084 0.000 2.406 398 V HA 0.354 4.474 4.120 0.000 0.000 0.272 398 V C 0.417 176.680 176.094 0.281 0.000 1.043 398 V CA -0.791 61.664 62.300 0.259 0.000 0.915 398 V CB 0.846 32.944 31.823 0.459 0.000 0.988 398 V HN 0.813 nan 8.190 nan 0.000 0.466 399 N N 3.815 122.663 118.700 0.247 0.000 2.442 399 N HA 0.710 5.450 4.740 0.000 0.000 0.274 399 N C -0.937 174.742 175.510 0.281 0.000 1.002 399 N CA -0.097 53.097 53.050 0.240 0.000 0.910 399 N CB 2.061 40.679 38.487 0.218 0.000 1.244 399 N HN 0.787 nan 8.380 nan 0.000 0.492 400 A N 1.964 124.939 122.820 0.259 0.000 2.572 400 A HA 0.727 5.048 4.320 0.000 0.000 0.295 400 A C -1.069 176.517 177.584 0.003 0.000 1.072 400 A CA -0.571 51.521 52.037 0.091 0.000 0.691 400 A CB 1.395 20.384 19.000 -0.019 0.000 1.291 400 A HN 0.650 nan 8.150 nan 0.000 0.404 401 S N -0.147 115.379 115.700 -0.290 0.000 2.556 401 S HA 0.897 5.367 4.470 0.000 0.000 0.271 401 S C -1.224 172.982 174.600 -0.656 0.000 1.135 401 S CA -0.628 57.416 58.200 -0.260 0.000 0.858 401 S CB 1.078 64.230 63.200 -0.080 0.000 1.114 401 S HN 0.749 nan 8.310 nan 0.000 0.468 402 F N 0.197 120.095 119.950 -0.087 0.000 2.556 402 F HA 0.702 5.229 4.527 0.000 0.000 0.314 402 F C -0.711 174.876 175.800 -0.354 0.000 1.106 402 F CA -0.946 56.930 58.000 -0.207 0.000 0.911 402 F CB 2.489 41.325 39.000 -0.272 0.000 1.190 402 F HN 0.484 nan 8.300 nan 0.000 0.448 403 V N 1.999 121.851 119.914 -0.103 0.000 2.482 403 V HA 0.626 4.746 4.120 0.000 0.000 0.295 403 V C 0.216 176.314 176.094 0.007 0.000 1.026 403 V CA -0.969 61.264 62.300 -0.111 0.000 0.856 403 V CB 1.564 33.356 31.823 -0.052 0.000 1.001 403 V HN 0.947 nan 8.190 nan 0.000 0.424 404 G N 3.519 112.409 108.800 0.150 0.000 2.442 404 G HA2 0.524 4.484 3.960 0.000 0.000 0.249 404 G HA3 0.524 4.484 3.960 0.000 0.000 0.249 404 G C -0.443 174.570 174.900 0.189 0.000 1.263 404 G CA -0.111 45.210 45.100 0.369 0.000 0.846 404 G HN 0.586 nan 8.290 nan 0.000 0.555 405 E N 0.351 120.633 120.200 0.136 0.000 2.299 405 E HA 0.606 4.956 4.350 0.000 0.000 0.265 405 E C 0.867 177.516 176.600 0.082 0.000 0.911 405 E CA 0.224 56.668 56.400 0.074 0.000 0.789 405 E CB 1.813 31.525 29.700 0.020 0.000 1.246 405 E HN 0.960 nan 8.360 nan 0.000 0.427 406 G N 1.565 110.392 108.800 0.044 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 0.976 175.887 174.900 0.018 0.000 1.195 406 G CA 0.621 45.737 45.100 0.026 0.000 0.989 406 G HN 0.694 nan 8.290 nan 0.000 0.551 407 G N -1.279 107.520 108.800 -0.003 0.000 2.462 407 G HA2 0.017 3.977 3.960 0.000 0.000 0.220 407 G HA3 0.017 3.977 3.960 0.000 0.000 0.220 407 G C 1.396 176.159 174.900 -0.228 0.000 1.121 407 G CA 1.743 46.771 45.100 -0.121 0.000 0.758 407 G HN 0.659 nan 8.290 nan 0.000 0.559 408 Y N -0.555 119.692 120.300 -0.089 0.000 2.461 408 Y HA 0.272 4.822 4.550 0.000 0.000 0.277 408 Y C 2.498 178.421 175.900 0.039 0.000 1.182 408 Y CA -0.189 57.856 58.100 -0.091 0.000 1.276 408 Y CB 0.196 38.571 38.460 -0.142 0.000 1.087 408 Y HN 0.085 nan 8.280 nan 0.000 0.519 409 R N 0.745 121.328 120.500 0.137 0.000 2.081 409 R HA -0.064 4.276 4.340 0.000 0.000 0.235 409 R C -0.049 176.341 176.300 0.149 0.000 1.131 409 R CA 1.212 57.396 56.100 0.140 0.000 0.960 409 R CB -0.019 30.325 30.300 0.073 0.000 0.856 409 R HN 0.198 nan 8.270 nan 0.000 0.436 410 I N 1.849 122.466 120.570 0.078 0.000 2.406 410 I HA 0.230 4.400 4.170 0.000 0.000 0.290 410 I C -0.422 175.705 176.117 0.016 0.000 0.999 410 I CA -1.206 60.138 61.300 0.073 0.000 1.124 410 I CB 2.015 40.034 38.000 0.032 0.000 1.289 410 I HN -0.113 nan 8.210 nan 0.000 0.441 411 V N 2.519 122.472 119.914 0.065 0.000 2.850 411 V HA 0.841 4.961 4.120 0.000 0.000 0.315 411 V C 0.070 176.190 176.094 0.043 0.000 1.064 411 V CA -0.444 61.850 62.300 -0.011 0.000 0.979 411 V CB 1.581 33.422 31.823 0.031 0.000 1.039 411 V HN 0.833 nan 8.190 nan 0.000 0.452 412 S N 1.125 116.819 115.700 -0.010 0.000 2.677 412 S HA 0.693 5.163 4.470 0.000 0.000 0.304 412 S C -2.270 172.372 174.600 0.069 0.000 1.108 412 S CA -1.596 56.618 58.200 0.024 0.000 0.944 412 S CB 1.735 64.918 63.200 -0.028 0.000 1.127 412 S HN 0.533 nan 8.310 nan 0.000 0.511 413 P HA -0.025 nan 4.420 nan 0.000 0.222 413 P C 1.343 178.692 177.300 0.082 0.000 1.147 413 P CA 1.398 64.565 63.100 0.112 0.000 0.790 413 P CB -0.341 31.404 31.700 0.076 0.000 0.780 414 T N -5.035 109.529 114.554 0.017 0.000 3.148 414 T HA 0.014 4.364 4.350 0.000 0.000 0.253 414 T C 0.909 175.565 174.700 -0.074 0.000 1.134 414 T CA -0.193 61.899 62.100 -0.015 0.000 1.051 414 T CB -0.724 68.126 68.868 -0.030 0.000 0.959 414 T HN -0.028 nan 8.240 nan 0.000 0.525 415 Q N 3.582 123.290 119.800 -0.154 0.000 2.283 415 Q HA 0.160 4.500 4.340 0.000 0.000 0.301 415 Q C 0.059 175.858 176.000 -0.335 0.000 1.063 415 Q CA -0.129 55.449 55.803 -0.375 0.000 0.952 415 Q CB 0.337 28.609 28.738 -0.776 0.000 1.166 415 Q HN 0.562 nan 8.270 nan 0.000 0.381 416 S N 3.265 118.830 115.700 -0.225 0.000 2.592 416 S HA 0.276 4.746 4.470 0.000 0.000 0.271 416 S C -0.206 174.400 174.600 0.010 0.000 1.326 416 S CA -0.825 57.336 58.200 -0.064 0.000 1.024 416 S CB 0.835 64.028 63.200 -0.010 0.000 0.921 416 S HN 0.744 nan 8.310 nan 0.000 0.527 417 Q N 0.890 120.783 119.800 0.156 0.000 2.394 417 Q HA 0.535 4.875 4.340 0.000 0.000 0.248 417 Q C -0.623 175.568 176.000 0.318 0.000 0.992 417 Q CA -0.133 55.833 55.803 0.270 0.000 0.888 417 Q CB 0.416 29.273 28.738 0.198 0.000 1.257 417 Q HN 0.749 nan 8.270 nan 0.000 0.462 418 F N -2.779 117.297 119.950 0.210 0.000 2.654 418 F HA 0.632 5.159 4.527 0.000 0.000 0.308 418 F C -1.183 174.743 175.800 0.211 0.000 1.108 418 F CA -1.027 57.068 58.000 0.159 0.000 0.957 418 F CB 1.334 40.395 39.000 0.101 0.000 1.309 418 F HN 0.257 nan 8.300 nan 0.000 0.446 419 S N 2.522 118.394 115.700 0.287 0.000 2.472 419 S HA 0.718 5.188 4.470 0.000 0.000 0.303 419 S C -0.819 173.968 174.600 0.312 0.000 1.099 419 S CA -0.750 57.559 58.200 0.182 0.000 1.077 419 S CB 1.387 64.636 63.200 0.083 0.000 1.031 419 S HN 0.610 nan 8.310 nan 0.000 0.487 420 L N 4.117 125.535 121.223 0.324 0.000 2.276 420 L HA 0.542 4.882 4.340 0.000 0.000 0.286 420 L C -0.748 176.261 176.870 0.232 0.000 1.024 420 L CA -0.345 54.694 54.840 0.332 0.000 0.826 420 L CB 0.560 42.895 42.059 0.461 0.000 1.211 420 L HN 0.489 nan 8.230 nan 0.000 0.422 421 I N 3.737 124.382 120.570 0.125 0.000 2.359 421 I HA 0.374 4.544 4.170 0.000 0.000 0.294 421 I C -0.020 176.092 176.117 -0.008 0.000 0.987 421 I CA -0.361 60.960 61.300 0.035 0.000 1.225 421 I CB 1.644 39.642 38.000 -0.003 0.000 1.366 421 I HN 0.523 nan 8.210 nan 0.000 0.466 422 M N 5.674 125.246 119.600 -0.048 0.000 2.180 422 M HA 0.388 4.868 4.480 0.000 0.000 0.350 422 M C -0.599 175.535 176.300 -0.275 0.000 1.125 422 M CA -0.338 54.822 55.300 -0.234 0.000 1.031 422 M CB 1.189 33.658 32.600 -0.218 0.000 1.623 422 M HN 0.477 nan 8.290 nan 0.000 0.451 423 E N 2.626 122.589 120.200 -0.394 0.000 2.166 423 E HA 0.563 4.913 4.350 0.000 0.000 0.275 423 E C -1.548 174.807 176.600 -0.408 0.000 0.941 423 E CA -0.336 55.919 56.400 -0.242 0.000 0.784 423 E CB 1.723 31.340 29.700 -0.138 0.000 1.115 423 E HN 0.392 nan 8.360 nan 0.000 0.399 424 F N 1.766 121.765 119.950 0.081 0.000 2.532 424 F HA 0.207 4.734 4.527 0.000 0.000 0.321 424 F C 0.513 176.419 175.800 0.175 0.000 1.089 424 F CA -1.129 56.969 58.000 0.163 0.000 0.926 424 F CB 1.274 40.415 39.000 0.235 0.000 1.168 424 F HN 0.406 nan 8.300 nan 0.000 0.459 425 D N 0.689 121.310 120.400 0.368 0.000 2.447 425 D HA 0.025 4.665 4.640 0.000 0.000 0.265 425 D C 1.036 177.465 176.300 0.215 0.000 1.250 425 D CA -0.440 53.695 54.000 0.224 0.000 1.046 425 D CB 0.330 41.266 40.800 0.227 0.000 1.095 425 D HN 0.573 nan 8.370 nan 0.000 0.555 426 Q N -0.478 119.264 119.800 -0.096 0.000 2.439 426 Q HA -0.118 4.222 4.340 0.000 0.000 0.211 426 Q C 0.626 176.473 176.000 -0.255 0.000 0.978 426 Q CA 1.160 56.799 55.803 -0.273 0.000 0.897 426 Q CB -0.549 27.844 28.738 -0.575 0.000 0.956 426 Q HN 0.559 nan 8.270 nan 0.000 0.483 427 F N -0.082 120.041 119.950 0.287 0.000 2.678 427 F HA 0.466 4.993 4.527 0.000 0.000 0.305 427 F C 1.405 177.385 175.800 0.300 0.000 1.090 427 F CA 0.028 58.178 58.000 0.251 0.000 1.272 427 F CB 0.670 39.778 39.000 0.180 0.000 1.060 427 F HN 0.194 nan 8.300 nan 0.000 0.576 428 G N 0.731 109.809 108.800 0.463 0.000 2.132 428 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 428 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 428 G C 0.014 175.316 174.900 0.669 0.000 0.989 428 G CA -0.443 44.898 45.100 0.400 0.000 0.676 428 G HN 0.387 nan 8.290 nan 0.000 0.522 429 Q N -0.513 119.704 119.800 0.694 0.000 2.257 429 Q HA 0.593 4.933 4.340 0.000 0.000 0.255 429 Q C 0.254 176.593 176.000 0.566 0.000 0.920 429 Q CA -1.032 55.198 55.803 0.712 0.000 0.927 429 Q CB 2.017 31.072 28.738 0.528 0.000 1.229 429 Q HN 0.274 nan 8.270 nan 0.000 0.433 430 L N 3.170 124.669 121.223 0.460 0.000 2.559 430 L HA 0.020 4.360 4.340 0.000 0.000 0.274 430 L C -0.424 176.428 176.870 -0.030 0.000 1.205 430 L CA 1.223 55.998 54.840 -0.108 0.000 0.907 430 L CB 0.158 42.042 42.059 -0.293 0.000 1.153 430 L HN 0.656 nan 8.230 nan 0.000 0.490 431 M N 2.847 122.365 119.600 -0.137 0.000 2.267 431 M HA 0.185 4.665 4.480 0.000 0.000 0.303 431 M C 1.380 177.618 176.300 -0.102 0.000 1.164 431 M CA 0.068 55.331 55.300 -0.060 0.000 1.060 431 M CB 1.252 33.822 32.600 -0.051 0.000 1.455 431 M HN 0.735 nan 8.290 nan 0.000 0.483 432 S N -1.991 113.669 115.700 -0.066 0.000 2.593 432 S HA -0.021 4.449 4.470 0.000 0.000 0.217 432 S C 1.121 175.642 174.600 -0.131 0.000 0.966 432 S CA 0.598 58.746 58.200 -0.087 0.000 0.914 432 S CB -0.820 62.348 63.200 -0.053 0.000 0.776 432 S HN 0.872 nan 8.310 nan 0.000 0.523 433 T N -2.293 112.186 114.554 -0.126 0.000 3.023 433 T HA 0.420 4.770 4.350 0.000 0.000 0.253 433 T C 1.019 175.638 174.700 -0.135 0.000 1.038 433 T CA 0.130 62.156 62.100 -0.124 0.000 0.962 433 T CB 0.055 68.872 68.868 -0.084 0.000 1.018 433 T HN 0.385 nan 8.240 nan 0.000 0.521 434 G N 1.206 109.914 108.800 -0.153 0.000 2.588 434 G HA2 0.344 4.304 3.960 0.000 0.000 0.281 434 G HA3 0.344 4.304 3.960 0.000 0.000 0.281 434 G C 0.366 175.201 174.900 -0.108 0.000 1.236 434 G CA -0.717 44.307 45.100 -0.126 0.000 0.969 434 G HN 0.265 nan 8.290 nan 0.000 0.504 435 N N -1.287 117.402 118.700 -0.019 0.000 2.309 435 N HA -0.001 4.739 4.740 0.000 0.000 0.182 435 N C 0.275 175.880 175.510 0.158 0.000 1.018 435 N CA 0.678 53.780 53.050 0.087 0.000 0.876 435 N CB 0.051 38.633 38.487 0.157 0.000 0.972 435 N HN 0.326 nan 8.380 nan 0.000 0.434 436 I N 0.967 121.569 120.570 0.055 0.000 2.389 436 I HA 0.282 4.452 4.170 0.000 0.000 0.288 436 I C -0.789 175.234 176.117 -0.158 0.000 0.999 436 I CA -0.842 60.463 61.300 0.009 0.000 1.129 436 I CB 1.407 39.406 38.000 -0.002 0.000 1.288 436 I HN 0.152 nan 8.210 nan 0.000 0.444 437 N N 1.950 120.567 118.700 -0.138 0.000 2.972 437 N HA 0.253 4.993 4.740 0.000 0.000 0.262 437 N C 0.163 175.601 175.510 -0.119 0.000 1.478 437 N CA -0.706 52.230 53.050 -0.189 0.000 0.841 437 N CB 0.882 39.259 38.487 -0.184 0.000 1.512 437 N HN 0.289 nan 8.380 nan 0.000 0.548 438 S N -2.347 113.304 115.700 -0.083 0.000 2.603 438 S HA -0.090 4.380 4.470 0.000 0.000 0.229 438 S C 1.218 175.851 174.600 0.055 0.000 0.972 438 S CA 0.857 59.070 58.200 0.022 0.000 0.935 438 S CB -1.380 61.853 63.200 0.056 0.000 0.769 438 S HN 0.815 nan 8.310 nan 0.000 0.536 439 T N -1.913 112.658 114.554 0.027 0.000 3.085 439 T HA 0.081 4.432 4.350 0.000 0.000 0.263 439 T C 0.766 175.524 174.700 0.097 0.000 1.127 439 T CA 0.689 62.823 62.100 0.057 0.000 1.103 439 T CB -0.327 68.566 68.868 0.042 0.000 0.921 439 T HN 0.326 nan 8.240 nan 0.000 0.510 440 T N 1.757 116.373 114.554 0.105 0.000 2.943 440 T HA 0.408 4.758 4.350 0.000 0.000 0.284 440 T C -0.343 174.446 174.700 0.148 0.000 1.015 440 T CA -0.480 61.690 62.100 0.116 0.000 1.042 440 T CB 1.166 70.100 68.868 0.111 0.000 1.055 440 T HN 0.238 nan 8.240 nan 0.000 0.500 441 T N 4.778 119.408 114.554 0.126 0.000 2.792 441 T HA 0.197 4.547 4.350 0.000 0.000 0.286 441 T C -0.907 173.938 174.700 0.241 0.000 0.970 441 T CA 0.225 62.405 62.100 0.133 0.000 1.187 441 T CB -0.326 68.569 68.868 0.045 0.000 0.915 441 T HN 0.461 nan 8.240 nan 0.000 0.529 442 W N 2.264 123.570 121.300 0.009 0.000 3.571 442 W HA 0.482 5.142 4.660 0.000 0.000 0.294 442 W C -0.334 176.205 176.519 0.034 0.000 1.257 442 W CA -0.513 56.834 57.345 0.004 0.000 1.206 442 W CB 1.607 31.080 29.460 0.022 0.000 1.325 442 W HN 0.978 nan 8.180 nan 0.000 0.546 443 G N 2.435 110.784 108.800 -0.752 0.000 2.344 443 G HA2 0.090 4.050 3.960 0.000 0.000 0.282 443 G HA3 0.090 4.050 3.960 0.000 0.000 0.282 443 G C -1.739 172.798 174.900 -0.605 0.000 1.281 443 G CA -0.970 43.764 45.100 -0.610 0.000 0.877 443 G HN 0.485 nan 8.290 nan 0.000 0.494 444 E N 0.306 120.338 120.200 -0.280 0.000 2.283 444 E HA 0.432 4.782 4.350 0.000 0.000 0.278 444 E C -0.192 176.347 176.600 -0.102 0.000 1.027 444 E CA -0.515 55.752 56.400 -0.222 0.000 0.843 444 E CB 0.824 30.571 29.700 0.078 0.000 1.062 444 E HN 0.439 nan 8.360 nan 0.000 0.401 445 K N 5.769 125.977 120.400 -0.321 0.000 2.267 445 K HA 0.276 4.596 4.320 0.000 0.000 0.282 445 K C -2.401 174.067 176.600 -0.219 0.000 1.078 445 K CA -2.041 53.991 56.287 -0.425 0.000 0.903 445 K CB 0.789 32.571 32.500 -1.196 0.000 1.111 445 K HN 0.288 nan 8.250 nan 0.000 0.475 446 P HA -0.046 nan 4.420 nan 0.000 0.271 446 P C -1.088 176.208 177.300 -0.007 0.000 1.216 446 P CA -0.336 62.765 63.100 0.003 0.000 0.776 446 P CB 0.362 32.090 31.700 0.047 0.000 0.881 447 W N 3.287 124.524 121.300 -0.105 0.000 2.322 447 W HA 0.330 4.990 4.660 0.000 0.000 0.328 447 W C 1.200 177.680 176.519 -0.064 0.000 1.395 447 W CA 2.148 59.434 57.345 -0.099 0.000 1.267 447 W CB -0.096 29.317 29.460 -0.078 0.000 1.259 447 W HN 0.796 nan 8.180 nan 0.000 0.560 448 G N 3.327 111.798 108.800 -0.549 0.000 2.195 448 G HA2 -0.293 3.667 3.960 0.000 0.000 0.224 448 G HA3 -0.293 3.667 3.960 0.000 0.000 0.224 448 G C -0.402 174.368 174.900 -0.217 0.000 0.990 448 G CA 0.166 45.001 45.100 -0.442 0.000 0.639 448 G HN 1.040 nan 8.290 nan 0.000 0.514 449 N N -1.393 117.219 118.700 -0.146 0.000 2.972 449 N HA 0.547 5.287 4.740 0.000 0.000 0.262 449 N C -0.310 175.205 175.510 0.008 0.000 1.478 449 N CA -0.854 52.164 53.050 -0.053 0.000 0.841 449 N CB 0.257 38.746 38.487 0.003 0.000 1.512 449 N HN -0.141 nan 8.380 nan 0.000 0.548 450 N N -0.760 118.013 118.700 0.122 0.000 2.321 450 N HA 0.113 4.853 4.740 0.000 0.000 0.242 450 N C -0.528 175.207 175.510 0.375 0.000 1.141 450 N CA 0.005 53.269 53.050 0.356 0.000 0.864 450 N CB 0.018 38.682 38.487 0.295 0.000 1.100 450 N HN 0.802 nan 8.380 nan 0.000 0.510 451 T N -1.986 112.715 114.554 0.246 0.000 2.828 451 T HA 0.398 4.748 4.350 0.000 0.000 0.290 451 T C 0.421 175.313 174.700 0.321 0.000 1.019 451 T CA -0.454 61.767 62.100 0.201 0.000 1.031 451 T CB 1.538 70.480 68.868 0.123 0.000 1.001 451 T HN -0.198 nan 8.240 nan 0.000 0.531 452 V N 2.821 122.858 119.914 0.206 0.000 2.378 452 V HA 0.329 4.449 4.120 0.000 0.000 0.288 452 V C -0.321 175.857 176.094 0.139 0.000 1.016 452 V CA -0.843 61.572 62.300 0.192 0.000 0.840 452 V CB 1.289 33.136 31.823 0.039 0.000 0.994 452 V HN 0.826 nan 8.190 nan 0.000 0.431 453 Q N 6.985 126.875 119.800 0.150 0.000 2.360 453 Q HA 0.330 4.670 4.340 0.000 0.000 0.254 453 Q C -1.840 174.322 176.000 0.269 0.000 0.975 453 Q CA -1.939 53.969 55.803 0.176 0.000 0.912 453 Q CB 2.199 31.040 28.738 0.172 0.000 1.212 453 Q HN 0.463 nan 8.270 nan 0.000 0.452 454 P HA -0.008 nan 4.420 nan 0.000 0.245 454 P C 0.374 177.881 177.300 0.344 0.000 1.203 454 P CA 0.089 63.392 63.100 0.340 0.000 0.792 454 P CB 0.648 32.480 31.700 0.220 0.000 0.997 455 R N 2.127 122.741 120.500 0.190 0.000 2.343 455 R HA 0.208 4.548 4.340 0.000 0.000 0.326 455 R C -2.220 173.914 176.300 -0.277 0.000 1.055 455 R CA -1.635 54.468 56.100 0.005 0.000 0.961 455 R CB -0.453 29.852 30.300 0.007 0.000 0.978 455 R HN 0.082 nan 8.270 nan 0.000 0.443 456 P HA 0.042 nan 4.420 nan 0.000 0.269 456 P C -0.834 175.874 177.300 -0.987 0.000 1.215 456 P CA -0.073 62.205 63.100 -1.370 0.000 0.780 456 P CB 0.873 32.141 31.700 -0.721 0.000 0.898 457 S N -0.693 114.213 115.700 -1.322 0.000 2.564 457 S HA 0.332 4.802 4.470 0.000 0.000 0.274 457 S C 0.874 175.231 174.600 -0.406 0.000 1.124 457 S CA -0.486 57.340 58.200 -0.624 0.000 0.869 457 S CB 0.395 63.325 63.200 -0.449 0.000 1.105 457 S HN 0.668 nan 8.310 nan 0.000 0.472 458 H N 1.110 120.095 119.070 -0.141 0.000 2.456 458 H HA -0.031 4.525 4.556 0.000 0.000 0.296 458 H C 1.825 177.213 175.328 0.100 0.000 1.079 458 H CA 2.177 58.228 56.048 0.005 0.000 1.322 458 H CB -0.858 28.911 29.762 0.012 0.000 1.388 458 H HN 0.600 nan 8.280 nan 0.000 0.538 459 T N -2.962 111.309 114.554 -0.472 0.000 2.929 459 T HA -0.211 4.139 4.350 0.000 0.000 0.271 459 T C 1.364 176.161 174.700 0.161 0.000 1.085 459 T CA 0.938 62.937 62.100 -0.168 0.000 1.125 459 T CB -0.552 68.211 68.868 -0.175 0.000 0.874 459 T HN 0.453 nan 8.240 nan 0.000 0.494 460 W N 2.178 123.444 121.300 -0.057 0.000 2.364 460 W HA 0.148 4.808 4.660 0.000 0.000 0.281 460 W C 2.449 178.965 176.519 -0.005 0.000 1.219 460 W CA 0.102 57.446 57.345 -0.001 0.000 1.220 460 W CB -0.710 28.795 29.460 0.076 0.000 1.127 460 W HN 0.335 nan 8.180 nan 0.000 0.556 461 K N 0.493 121.042 120.400 0.249 0.000 2.152 461 K HA -0.175 4.145 4.320 0.000 0.000 0.206 461 K C 1.885 178.480 176.600 -0.008 0.000 1.048 461 K CA 1.282 57.637 56.287 0.113 0.000 0.933 461 K CB -0.472 32.136 32.500 0.180 0.000 0.721 461 K HN 0.122 nan 8.250 nan 0.000 0.447 462 L N 0.161 121.404 121.223 0.033 0.000 2.261 462 L HA -0.216 4.124 4.340 0.000 0.000 0.216 462 L C 1.987 178.834 176.870 -0.039 0.000 1.114 462 L CA 0.590 55.431 54.840 0.002 0.000 0.777 462 L CB -0.311 41.757 42.059 0.014 0.000 0.910 462 L HN 0.340 nan 8.230 nan 0.000 0.440 463 C N -0.653 118.603 119.300 -0.073 0.000 2.626 463 C HA 0.167 4.627 4.460 0.000 0.000 0.266 463 C C 1.255 176.183 174.990 -0.104 0.000 1.317 463 C CA -0.576 58.385 59.018 -0.095 0.000 1.716 463 C CB -0.817 26.847 27.740 -0.125 0.000 1.819 463 C HN 0.278 nan 8.230 nan 0.000 0.578 464 M N 2.586 122.033 119.600 -0.254 0.000 2.274 464 M HA 0.274 4.754 4.480 0.000 0.000 0.344 464 M C -2.409 173.747 176.300 -0.241 0.000 1.161 464 M CA -2.862 52.109 55.300 -0.549 0.000 1.126 464 M CB -0.020 31.777 32.600 -1.337 0.000 1.522 464 M HN -0.152 nan 8.290 nan 0.000 0.461 465 P HA -0.025 nan 4.420 nan 0.000 0.269 465 P C -0.203 177.225 177.300 0.214 0.000 1.252 465 P CA -0.128 62.839 63.100 -0.222 0.000 0.780 465 P CB -0.182 31.030 31.700 -0.815 0.000 0.829 466 N N 4.254 123.162 118.700 0.347 0.000 2.034 466 N HA -0.169 4.571 4.740 0.000 0.000 0.293 466 N C 1.578 177.263 175.510 0.291 0.000 1.336 466 N CA 0.396 53.609 53.050 0.272 0.000 0.819 466 N CB 0.532 39.115 38.487 0.161 0.000 1.071 466 N HN 0.439 nan 8.380 nan 0.000 0.495 467 R N 3.059 123.730 120.500 0.285 0.000 2.148 467 R HA -0.071 4.269 4.340 0.000 0.000 0.223 467 R C 1.459 177.801 176.300 0.071 0.000 1.088 467 R CA 1.035 57.248 56.100 0.189 0.000 0.985 467 R CB -0.111 30.251 30.300 0.104 0.000 0.880 467 R HN 0.615 nan 8.270 nan 0.000 0.451 468 E N 1.007 121.229 120.200 0.037 0.000 2.072 468 E HA -0.090 4.260 4.350 0.000 0.000 0.190 468 E C 1.919 178.467 176.600 -0.087 0.000 0.982 468 E CA 1.054 57.443 56.400 -0.017 0.000 0.803 468 E CB 0.247 29.939 29.700 -0.013 0.000 0.755 468 E HN 0.217 nan 8.360 nan 0.000 0.453 469 V N 0.307 120.115 119.914 -0.177 0.000 2.358 469 V HA -0.211 3.909 4.120 0.000 0.000 0.246 469 V C 0.699 176.456 176.094 -0.562 0.000 1.047 469 V CA 1.441 63.480 62.300 -0.436 0.000 1.035 469 V CB -0.388 31.018 31.823 -0.696 0.000 0.658 469 V HN 0.290 nan 8.190 nan 0.000 0.452 470 Y N 0.076 120.384 120.300 0.012 0.000 2.696 470 Y HA 0.306 4.856 4.550 0.000 0.000 0.378 470 Y C 1.701 177.593 175.900 -0.015 0.000 1.012 470 Y CA -0.239 57.855 58.100 -0.010 0.000 1.396 470 Y CB -0.073 38.366 38.460 -0.036 0.000 1.415 470 Y HN 0.183 nan 8.280 nan 0.000 0.569 471 S N -1.851 113.877 115.700 0.046 0.000 2.470 471 S HA 0.007 4.477 4.470 0.000 0.000 0.225 471 S C 0.927 175.538 174.600 0.018 0.000 1.006 471 S CA 0.532 58.744 58.200 0.020 0.000 0.934 471 S CB -0.308 62.887 63.200 -0.008 0.000 0.778 471 S HN 0.438 nan 8.310 nan 0.000 0.517 472 T N -0.398 114.174 114.554 0.031 0.000 2.932 472 T HA 0.677 5.027 4.350 0.000 0.000 0.289 472 T C -3.421 171.309 174.700 0.050 0.000 1.039 472 T CA -2.455 59.660 62.100 0.025 0.000 1.024 472 T CB 1.206 70.082 68.868 0.014 0.000 1.090 472 T HN -0.131 nan 8.240 nan 0.000 0.496 473 P HA 0.458 nan 4.420 nan 0.000 0.268 473 P C -0.964 176.348 177.300 0.021 0.000 1.205 473 P CA -0.235 62.866 63.100 0.002 0.000 0.771 473 P CB 0.305 31.988 31.700 -0.029 0.000 0.858 474 A N 1.987 124.807 122.820 0.000 0.000 2.350 474 A HA 0.910 5.230 4.320 0.000 0.000 0.318 474 A C -0.921 176.614 177.584 -0.081 0.000 1.132 474 A CA -0.398 51.649 52.037 0.016 0.000 0.811 474 A CB 1.608 20.682 19.000 0.123 0.000 1.313 474 A HN 0.581 nan 8.150 nan 0.000 0.454 475 A N -0.146 122.643 122.820 -0.050 0.000 2.612 475 A HA 0.808 5.128 4.320 0.000 0.000 0.293 475 A C -0.758 176.808 177.584 -0.029 0.000 1.075 475 A CA -0.394 51.589 52.037 -0.089 0.000 0.680 475 A CB 1.270 20.218 19.000 -0.087 0.000 1.279 475 A HN 1.047 nan 8.150 nan 0.000 0.411 476 T N 1.648 116.182 114.554 -0.035 0.000 2.949 476 T HA 0.478 4.828 4.350 0.000 0.000 0.300 476 T C -0.785 173.979 174.700 0.108 0.000 0.988 476 T CA 0.016 62.168 62.100 0.086 0.000 0.993 476 T CB 0.808 69.822 68.868 0.242 0.000 0.984 476 T HN 0.707 nan 8.240 nan 0.000 0.442 477 I N 2.908 123.529 120.570 0.084 0.000 2.331 477 I HA 0.615 4.785 4.170 0.000 0.000 0.292 477 I C -0.359 175.825 176.117 0.112 0.000 0.998 477 I CA 0.253 61.602 61.300 0.082 0.000 1.267 477 I CB 0.601 38.612 38.000 0.018 0.000 1.386 477 I HN 0.512 nan 8.210 nan 0.000 0.476 478 S N 6.347 122.135 115.700 0.146 0.000 2.599 478 S HA 0.518 4.988 4.470 0.000 0.000 0.294 478 S C -0.526 174.103 174.600 0.049 0.000 1.094 478 S CA -0.773 57.476 58.200 0.081 0.000 0.931 478 S CB 1.807 65.027 63.200 0.034 0.000 1.093 478 S HN 0.688 nan 8.310 nan 0.000 0.488 479 R N 0.127 120.639 120.500 0.019 0.000 2.698 479 R HA 0.177 4.517 4.340 0.000 0.000 0.266 479 R C -0.793 175.525 176.300 0.029 0.000 1.026 479 R CA 0.337 56.447 56.100 0.016 0.000 1.102 479 R CB 0.114 30.418 30.300 0.006 0.000 0.978 479 R HN 0.626 nan 8.270 nan 0.000 0.436 480 C N 4.870 124.194 119.300 0.041 0.000 2.949 480 C HA 0.476 4.936 4.460 0.000 0.000 0.306 480 C C 0.417 175.448 174.990 0.068 0.000 1.045 480 C CA -0.360 58.706 59.018 0.081 0.000 1.414 480 C CB -0.339 27.483 27.740 0.138 0.000 1.854 480 C HN 0.975 nan 8.230 nan 0.000 0.487 481 G N 4.407 113.239 108.800 0.052 0.000 2.491 481 G HA2 0.476 4.436 3.960 0.000 0.000 0.242 481 G HA3 0.476 4.436 3.960 0.000 0.000 0.242 481 G C -0.706 174.230 174.900 0.061 0.000 1.266 481 G CA -0.114 45.014 45.100 0.046 0.000 0.844 481 G HN 0.815 nan 8.290 nan 0.000 0.571 482 L N 1.491 122.755 121.223 0.068 0.000 2.341 482 L HA 0.305 4.645 4.340 0.000 0.000 0.278 482 L C 0.157 177.066 176.870 0.065 0.000 1.005 482 L CA -0.749 54.142 54.840 0.086 0.000 0.818 482 L CB 1.930 44.081 42.059 0.153 0.000 1.259 482 L HN 0.653 nan 8.230 nan 0.000 0.418 483 D N 1.172 121.601 120.400 0.048 0.000 2.689 483 D HA -0.187 4.453 4.640 0.000 0.000 0.237 483 D C 1.043 177.360 176.300 0.028 0.000 1.148 483 D CA 0.999 55.021 54.000 0.037 0.000 0.656 483 D CB -0.249 40.583 40.800 0.053 0.000 1.050 483 D HN 0.585 nan 8.370 nan 0.000 0.426 484 S N -0.980 114.732 115.700 0.020 0.000 2.383 484 S HA -0.037 4.433 4.470 0.000 0.000 0.227 484 S C 2.095 176.701 174.600 0.010 0.000 1.026 484 S CA 0.920 59.130 58.200 0.017 0.000 0.981 484 S CB 0.042 63.250 63.200 0.013 0.000 0.818 484 S HN 0.540 nan 8.310 nan 0.000 0.472 485 I N 1.605 122.178 120.570 0.004 0.000 2.202 485 I HA -0.173 3.997 4.170 0.000 0.000 0.242 485 I C 2.667 178.787 176.117 0.004 0.000 1.091 485 I CA 1.193 62.493 61.300 0.000 0.000 1.368 485 I CB -0.441 37.556 38.000 -0.006 0.000 1.058 485 I HN 0.253 nan 8.210 nan 0.000 0.410 486 A N 0.504 123.329 122.820 0.008 0.000 1.969 486 A HA -0.109 4.211 4.320 0.000 0.000 0.218 486 A C 2.183 179.775 177.584 0.014 0.000 1.169 486 A CA 1.692 53.735 52.037 0.010 0.000 0.635 486 A CB -0.813 18.194 19.000 0.013 0.000 0.810 486 A HN 0.385 nan 8.150 nan 0.000 0.445 487 V N -3.174 116.751 119.914 0.018 0.000 3.633 487 V HA 0.181 4.301 4.120 0.000 0.000 0.283 487 V C 0.488 176.591 176.094 0.015 0.000 1.305 487 V CA 0.827 63.139 62.300 0.020 0.000 1.153 487 V CB -0.806 31.034 31.823 0.027 0.000 0.950 487 V HN 0.492 nan 8.190 nan 0.000 0.432 488 D N 1.564 121.971 120.400 0.011 0.000 2.686 488 D HA -0.143 4.497 4.640 0.000 0.000 0.235 488 D C 1.310 177.615 176.300 0.010 0.000 1.160 488 D CA 1.426 55.431 54.000 0.009 0.000 0.645 488 D CB -1.443 39.362 40.800 0.007 0.000 1.039 488 D HN 1.501 nan 8.370 nan 0.000 0.423 489 G N -0.993 107.814 108.800 0.012 0.000 2.258 489 G HA2 -0.105 3.855 3.960 0.000 0.000 0.274 489 G HA3 -0.105 3.855 3.960 0.000 0.000 0.274 489 G C 0.578 175.487 174.900 0.014 0.000 1.021 489 G CA 0.707 45.815 45.100 0.013 0.000 0.798 489 G HN 1.508 nan 8.290 nan 0.000 0.507 490 A N 0.093 122.923 122.820 0.017 0.000 2.561 490 A HA 0.483 4.803 4.320 0.000 0.000 0.251 490 A C 0.149 177.745 177.584 0.019 0.000 1.062 490 A CA 0.275 52.322 52.037 0.018 0.000 0.761 490 A CB 0.312 19.324 19.000 0.020 0.000 0.986 490 A HN 0.224 nan 8.150 nan 0.000 0.510 491 P HA -0.173 nan 4.420 nan 0.000 0.217 491 P C 1.292 178.604 177.300 0.020 0.000 1.148 491 P CA 1.887 64.997 63.100 0.016 0.000 0.828 491 P CB 0.075 31.784 31.700 0.014 0.000 0.783 492 S N -1.764 113.950 115.700 0.023 0.000 2.803 492 S HA 0.122 4.592 4.470 0.000 0.000 0.228 492 S C 1.143 175.765 174.600 0.036 0.000 0.953 492 S CA -0.107 58.110 58.200 0.028 0.000 0.983 492 S CB -0.597 62.620 63.200 0.028 0.000 0.784 492 S HN -0.009 nan 8.310 nan 0.000 0.498 493 R N 0.731 121.252 120.500 0.036 0.000 2.596 493 R HA 0.378 4.718 4.340 0.000 0.000 0.369 493 R C -0.609 175.719 176.300 0.047 0.000 1.042 493 R CA -0.066 56.062 56.100 0.047 0.000 1.120 493 R CB 0.658 30.985 30.300 0.046 0.000 1.353 493 R HN 0.299 nan 8.270 nan 0.000 0.564 494 S N 1.384 117.103 115.700 0.031 0.000 2.509 494 S HA 0.585 5.055 4.470 0.000 0.000 0.297 494 S C 0.576 175.171 174.600 -0.008 0.000 1.118 494 S CA -0.746 57.467 58.200 0.022 0.000 1.074 494 S CB 1.852 65.061 63.200 0.017 0.000 1.038 494 S HN 0.280 nan 8.310 nan 0.000 0.498 495 I N -0.857 119.689 120.570 -0.039 0.000 3.709 495 I HA 0.701 4.871 4.170 0.000 0.000 0.274 495 I C -0.976 175.097 176.117 -0.074 0.000 1.240 495 I CA -1.026 60.193 61.300 -0.135 0.000 1.076 495 I CB 0.998 38.751 38.000 -0.412 0.000 1.389 495 I HN 0.268 nan 8.210 nan 0.000 0.529 496 D N 0.655 120.992 120.400 -0.104 0.000 2.269 496 D HA 0.401 5.041 4.640 0.000 0.000 0.244 496 D C -1.470 174.787 176.300 -0.073 0.000 0.992 496 D CA -0.090 53.879 54.000 -0.051 0.000 0.894 496 D CB 2.249 43.025 40.800 -0.041 0.000 1.248 496 D HN 0.619 nan 8.370 nan 0.000 0.468 497 C N 2.698 121.974 119.300 -0.041 0.000 2.346 497 C HA 0.589 5.049 4.460 0.000 0.000 0.326 497 C C -0.415 174.553 174.990 -0.037 0.000 1.224 497 C CA -0.686 58.230 59.018 -0.171 0.000 1.408 497 C CB -0.278 27.388 27.740 -0.124 0.000 2.089 497 C HN 0.634 nan 8.230 nan 0.000 0.456 498 M N 6.418 125.903 119.600 -0.190 0.000 2.129 498 M HA 0.491 4.971 4.480 0.000 0.000 0.348 498 M C -0.919 175.144 176.300 -0.395 0.000 1.116 498 M CA -0.639 54.551 55.300 -0.182 0.000 1.022 498 M CB 0.928 33.437 32.600 -0.152 0.000 1.599 498 M HN 0.749 nan 8.290 nan 0.000 0.449 499 L N 7.256 128.095 121.223 -0.640 0.000 2.360 499 L HA 0.446 4.786 4.340 0.000 0.000 0.276 499 L C -1.057 175.513 176.870 -0.500 0.000 1.121 499 L CA 0.371 54.701 54.840 -0.850 0.000 0.845 499 L CB 0.388 41.622 42.059 -1.374 0.000 1.143 499 L HN 0.621 nan 8.230 nan 0.000 0.452 500 I N 6.458 126.763 120.570 -0.442 0.000 2.354 500 I HA 0.341 4.511 4.170 0.000 0.000 0.292 500 I C -0.431 175.478 176.117 -0.347 0.000 0.989 500 I CA -0.533 60.581 61.300 -0.310 0.000 1.188 500 I CB 1.320 39.190 38.000 -0.217 0.000 1.342 500 I HN 0.467 nan 8.210 nan 0.000 0.457 501 I N 6.550 126.916 120.570 -0.339 0.000 2.312 501 I HA 0.275 4.445 4.170 0.000 0.000 0.290 501 I C 0.069 176.025 176.117 -0.268 0.000 1.008 501 I CA -0.280 60.759 61.300 -0.434 0.000 1.226 501 I CB 0.710 38.278 38.000 -0.720 0.000 1.371 501 I HN 0.623 nan 8.210 nan 0.000 0.468 502 N N 3.230 121.813 118.700 -0.195 0.000 2.747 502 N HA -0.211 4.529 4.740 0.000 0.000 0.249 502 N C 0.034 175.506 175.510 -0.063 0.000 1.107 502 N CA 0.742 53.745 53.050 -0.079 0.000 0.707 502 N CB -0.997 37.482 38.487 -0.015 0.000 1.054 502 N HN 0.637 nan 8.380 nan 0.000 0.555 503 K N 1.570 121.920 120.400 -0.083 0.000 2.416 503 K HA 0.155 4.476 4.320 0.000 0.000 0.283 503 K C -2.158 174.412 176.600 -0.050 0.000 1.037 503 K CA -1.045 55.204 56.287 -0.063 0.000 0.995 503 K CB 0.671 33.127 32.500 -0.073 0.000 0.938 503 K HN -0.051 nan 8.250 nan 0.000 0.475 504 P HA 0.064 nan 4.420 nan 0.000 0.268 504 P C -1.339 175.940 177.300 -0.035 0.000 1.205 504 P CA -0.079 62.997 63.100 -0.040 0.000 0.771 504 P CB 0.868 32.546 31.700 -0.038 0.000 0.858 505 K N 2.003 122.382 120.400 -0.034 0.000 2.601 505 K HA 0.538 4.858 4.320 0.000 0.000 0.249 505 K C 0.503 177.084 176.600 -0.032 0.000 0.966 505 K CA 0.289 56.557 56.287 -0.032 0.000 0.827 505 K CB 1.016 33.497 32.500 -0.033 0.000 1.178 505 K HN 0.698 nan 8.250 nan 0.000 0.437 506 G N 1.785 110.567 108.800 -0.029 0.000 2.591 506 G HA2 -0.327 3.633 3.960 0.000 0.000 0.298 506 G HA3 -0.327 3.633 3.960 0.000 0.000 0.298 506 G C 0.304 175.186 174.900 -0.029 0.000 1.195 506 G CA 0.529 45.612 45.100 -0.028 0.000 0.989 506 G HN 1.300 nan 8.290 nan 0.000 0.551 507 V N -1.765 118.132 119.914 -0.027 0.000 3.121 507 V HA 0.793 4.913 4.120 0.000 0.000 0.344 507 V C 1.022 177.097 176.094 -0.032 0.000 1.390 507 V CA 0.717 63.000 62.300 -0.029 0.000 1.177 507 V CB -0.080 31.732 31.823 -0.019 0.000 1.163 507 V HN 2.154 nan 8.190 nan 0.000 0.484 508 A N 0.490 123.291 122.820 -0.031 0.000 2.425 508 A HA 0.543 4.863 4.320 0.000 0.000 0.249 508 A C 1.261 178.805 177.584 -0.068 0.000 1.084 508 A CA 0.685 52.711 52.037 -0.018 0.000 0.781 508 A CB 0.519 19.519 19.000 0.000 0.000 1.019 508 A HN 0.456 nan 8.150 nan 0.000 0.490 509 T N 0.994 115.485 114.554 -0.105 0.000 2.894 509 T HA 0.111 4.461 4.350 0.000 0.000 0.258 509 T C -0.270 174.136 174.700 -0.491 0.000 1.043 509 T CA 1.511 63.402 62.100 -0.349 0.000 1.141 509 T CB -0.260 68.314 68.868 -0.491 0.000 0.873 509 T HN 0.583 nan 8.240 nan 0.000 0.449 510 Y N 1.171 121.513 120.300 0.070 0.000 2.462 510 Y HA 0.548 5.098 4.550 0.000 0.000 0.346 510 Y C 0.212 176.196 175.900 0.139 0.000 0.976 510 Y CA -1.505 56.634 58.100 0.064 0.000 1.044 510 Y CB 1.695 40.176 38.460 0.035 0.000 1.230 510 Y HN -0.076 nan 8.280 nan 0.000 0.455 511 T N 0.632 115.303 114.554 0.194 0.000 2.893 511 T HA 0.806 5.156 4.350 0.000 0.000 0.293 511 T C -1.275 173.431 174.700 0.010 0.000 1.027 511 T CA -0.836 61.338 62.100 0.122 0.000 0.988 511 T CB 1.122 69.994 68.868 0.006 0.000 1.043 511 T HN 0.544 nan 8.240 nan 0.000 0.461 512 L N 2.442 123.679 121.223 0.022 0.000 2.356 512 L HA 0.598 4.938 4.340 0.000 0.000 0.277 512 L C -0.213 176.501 176.870 -0.259 0.000 0.996 512 L CA -0.754 53.973 54.840 -0.188 0.000 0.822 512 L CB 2.314 44.296 42.059 -0.127 0.000 1.256 512 L HN 0.816 nan 8.230 nan 0.000 0.413 513 T N 2.437 116.756 114.554 -0.391 0.000 2.792 513 T HA 0.530 4.880 4.350 0.000 0.000 0.280 513 T C -0.558 173.806 174.700 -0.561 0.000 0.990 513 T CA -0.317 61.593 62.100 -0.316 0.000 0.960 513 T CB 0.733 69.478 68.868 -0.204 0.000 0.939 513 T HN 0.082 nan 8.240 nan 0.000 0.439 514 F N 2.596 122.438 119.950 -0.180 0.000 2.350 514 F HA 0.467 4.994 4.527 0.000 0.000 0.365 514 F C 0.899 176.378 175.800 -0.534 0.000 1.122 514 F CA -0.953 56.804 58.000 -0.406 0.000 1.139 514 F CB 0.758 39.546 39.000 -0.354 0.000 1.220 514 F HN 0.244 nan 8.300 nan 0.000 0.499 515 R N 4.051 124.271 120.500 -0.468 0.000 2.246 515 R HA 0.466 4.806 4.340 0.000 0.000 0.332 515 R C -1.501 174.465 176.300 -0.557 0.000 0.974 515 R CA -0.553 55.314 56.100 -0.387 0.000 0.837 515 R CB 0.452 30.623 30.300 -0.215 0.000 1.145 515 R HN 0.404 nan 8.270 nan 0.000 0.467 516 F N 5.650 125.369 119.950 -0.384 0.000 2.411 516 F HA 0.384 4.911 4.527 0.000 0.000 0.355 516 F C 0.048 175.751 175.800 -0.161 0.000 1.117 516 F CA -0.303 57.480 58.000 -0.363 0.000 1.139 516 F CB 0.845 39.489 39.000 -0.593 0.000 1.120 516 F HN 0.217 nan 8.300 nan 0.000 0.493 517 L N 2.908 124.089 121.223 -0.071 0.000 2.376 517 L HA 0.433 4.773 4.340 0.000 0.000 0.258 517 L C -0.404 176.422 176.870 -0.073 0.000 1.013 517 L CA -1.202 53.639 54.840 0.002 0.000 0.822 517 L CB 1.950 43.992 42.059 -0.030 0.000 1.388 517 L HN 0.539 nan 8.230 nan 0.000 0.413 518 N N 0.941 119.677 118.700 0.060 0.000 2.758 518 N HA -0.225 4.515 4.740 0.000 0.000 0.248 518 N C 0.413 175.935 175.510 0.020 0.000 1.076 518 N CA 0.766 53.841 53.050 0.043 0.000 0.696 518 N CB -1.404 37.083 38.487 -0.000 0.000 0.979 518 N HN 0.541 nan 8.380 nan 0.000 0.550 519 F N 1.114 121.095 119.950 0.051 0.000 2.250 519 F HA -0.170 4.358 4.527 0.000 0.000 0.301 519 F C 2.079 177.902 175.800 0.039 0.000 1.077 519 F CA 1.517 59.547 58.000 0.051 0.000 1.348 519 F CB -0.161 38.863 39.000 0.040 0.000 1.040 519 F HN 0.304 nan 8.300 nan 0.000 0.509 520 N N 0.610 119.430 118.700 0.199 0.000 2.609 520 N HA -0.132 4.608 4.740 0.000 0.000 0.190 520 N C 1.196 176.753 175.510 0.079 0.000 1.157 520 N CA 0.635 53.755 53.050 0.118 0.000 0.918 520 N CB -0.743 37.798 38.487 0.090 0.000 0.978 520 N HN 0.245 nan 8.380 nan 0.000 0.448 521 R N -0.211 120.329 120.500 0.066 0.000 2.235 521 R HA 0.163 4.503 4.340 0.000 0.000 0.213 521 R C 0.169 176.498 176.300 0.048 0.000 1.059 521 R CA 0.124 56.249 56.100 0.043 0.000 0.997 521 R CB -0.148 30.164 30.300 0.021 0.000 0.884 521 R HN 0.269 nan 8.270 nan 0.000 0.462 522 L N 1.336 122.601 121.223 0.070 0.000 2.416 522 L HA -0.000 4.340 4.340 0.000 0.000 0.272 522 L C 1.690 178.597 176.870 0.062 0.000 1.161 522 L CA -0.205 54.680 54.840 0.075 0.000 0.845 522 L CB 1.349 43.476 42.059 0.115 0.000 1.119 522 L HN 0.139 nan 8.230 nan 0.000 0.464 523 S N 0.997 116.727 115.700 0.051 0.000 2.406 523 S HA 0.126 4.596 4.470 0.000 0.000 0.228 523 S C 0.757 175.381 174.600 0.040 0.000 1.020 523 S CA 0.372 58.596 58.200 0.040 0.000 0.965 523 S CB 0.043 63.264 63.200 0.033 0.000 0.798 523 S HN 0.875 nan 8.310 nan 0.000 0.488 524 G N -0.542 108.287 108.800 0.048 0.000 2.561 524 G HA2 0.503 4.463 3.960 0.000 0.000 0.310 524 G HA3 0.503 4.463 3.960 0.000 0.000 0.310 524 G C -0.442 174.491 174.900 0.055 0.000 1.292 524 G CA -0.487 44.639 45.100 0.043 0.000 0.811 524 G HN 0.517 nan 8.290 nan 0.000 0.482 525 G N -0.015 108.811 108.800 0.043 0.000 2.254 525 G HA2 0.461 4.421 3.960 0.000 0.000 0.253 525 G HA3 0.461 4.421 3.960 0.000 0.000 0.253 525 G C -0.114 174.825 174.900 0.065 0.000 1.246 525 G CA 0.739 45.867 45.100 0.047 0.000 0.946 525 G HN 0.629 nan 8.290 nan 0.000 0.474 526 T N 2.927 117.539 114.554 0.097 0.000 2.841 526 T HA 0.299 4.649 4.350 0.000 0.000 0.283 526 T C 0.018 174.808 174.700 0.149 0.000 1.000 526 T CA -0.617 61.552 62.100 0.116 0.000 0.977 526 T CB 1.961 70.912 68.868 0.138 0.000 0.979 526 T HN 0.393 nan 8.240 nan 0.000 0.446 527 L N 3.366 124.666 121.223 0.128 0.000 2.584 527 L HA 0.175 4.515 4.340 0.000 0.000 0.272 527 L C -0.006 177.005 176.870 0.235 0.000 1.195 527 L CA 0.012 54.941 54.840 0.147 0.000 0.920 527 L CB -0.352 41.763 42.059 0.092 0.000 1.173 527 L HN 0.634 nan 8.230 nan 0.000 0.489 528 F N 6.111 126.119 119.950 0.097 0.000 2.677 528 F HA 0.173 4.700 4.527 0.000 0.000 0.358 528 F C 0.465 176.323 175.800 0.098 0.000 1.266 528 F CA -0.193 57.880 58.000 0.123 0.000 1.262 528 F CB -0.609 38.489 39.000 0.163 0.000 1.684 528 F HN 0.442 nan 8.300 nan 0.000 0.671 529 K N 3.696 124.080 120.400 -0.028 0.000 2.530 529 K HA 0.208 4.528 4.320 0.000 0.000 0.230 529 K C -0.003 176.545 176.600 -0.087 0.000 1.002 529 K CA -0.394 55.838 56.287 -0.091 0.000 1.014 529 K CB 0.508 32.999 32.500 -0.015 0.000 1.286 529 K HN 0.485 nan 8.250 nan 0.000 0.480 530 T N 0.207 114.671 114.554 -0.150 0.000 2.828 530 T HA 0.159 4.509 4.350 0.000 0.000 0.290 530 T C 0.329 175.041 174.700 0.019 0.000 1.019 530 T CA -0.542 61.542 62.100 -0.027 0.000 1.031 530 T CB 0.801 69.716 68.868 0.078 0.000 1.001 530 T HN 0.337 nan 8.240 nan 0.000 0.531 531 D N 0.530 120.959 120.400 0.049 0.000 2.362 531 D HA 0.204 4.845 4.640 0.000 0.000 0.238 531 D C 0.026 176.356 176.300 0.050 0.000 1.212 531 D CA -0.429 53.591 54.000 0.034 0.000 0.902 531 D CB 0.411 41.230 40.800 0.032 0.000 1.180 531 D HN 0.441 nan 8.370 nan 0.000 0.445 532 V N 2.075 121.999 119.914 0.017 0.000 2.479 532 V HA 0.072 4.192 4.120 0.000 0.000 0.281 532 V C 0.392 176.505 176.094 0.031 0.000 1.031 532 V CA -0.001 62.314 62.300 0.025 0.000 1.038 532 V CB -0.231 31.589 31.823 -0.006 0.000 0.981 532 V HN 0.214 nan 8.190 nan 0.000 0.478 533 L N 5.032 126.300 121.223 0.074 0.000 2.325 533 L HA 0.655 4.995 4.340 0.000 0.000 0.278 533 L C 0.142 176.961 176.870 -0.086 0.000 1.023 533 L CA -0.268 54.559 54.840 -0.022 0.000 0.811 533 L CB 1.916 44.051 42.059 0.126 0.000 1.249 533 L HN 0.531 nan 8.230 nan 0.000 0.431 534 T N 1.941 116.294 114.554 -0.336 0.000 2.848 534 T HA 0.688 5.038 4.350 0.000 0.000 0.285 534 T C -0.874 173.531 174.700 -0.491 0.000 0.995 534 T CA -0.389 61.568 62.100 -0.238 0.000 0.970 534 T CB 1.053 69.859 68.868 -0.104 0.000 0.976 534 T HN 0.138 nan 8.240 nan 0.000 0.441 535 F N 0.689 120.702 119.950 0.105 0.000 2.603 535 F HA 0.727 5.254 4.527 0.000 0.000 0.317 535 F C 0.434 176.254 175.800 0.034 0.000 1.066 535 F CA -0.835 57.215 58.000 0.084 0.000 0.941 535 F CB 2.488 41.556 39.000 0.115 0.000 1.291 535 F HN 0.343 nan 8.300 nan 0.000 0.472 536 T N 1.195 115.884 114.554 0.225 0.000 2.916 536 T HA 0.620 4.970 4.350 0.000 0.000 0.298 536 T C -1.688 173.092 174.700 0.134 0.000 1.031 536 T CA -0.757 61.380 62.100 0.062 0.000 0.993 536 T CB 1.613 70.508 68.868 0.046 0.000 1.045 536 T HN 0.531 nan 8.240 nan 0.000 0.454 537 Y N -0.855 119.486 120.300 0.068 0.000 2.655 537 Y HA 0.789 5.339 4.550 0.000 0.000 0.336 537 Y C -1.063 174.933 175.900 0.160 0.000 1.154 537 Y CA -1.690 56.471 58.100 0.101 0.000 1.055 537 Y CB 0.241 38.614 38.460 -0.146 0.000 1.295 537 Y HN 0.338 nan 8.280 nan 0.000 0.465 538 V N 2.609 122.864 119.914 0.569 0.000 2.508 538 V HA 0.468 4.588 4.120 0.000 0.000 0.281 538 V C 0.954 177.281 176.094 0.388 0.000 1.041 538 V CA 0.218 62.722 62.300 0.339 0.000 1.016 538 V CB 0.502 32.450 31.823 0.208 0.000 0.984 538 V HN 1.043 nan 8.190 nan 0.000 0.478 539 G N 3.137 112.044 108.800 0.178 0.000 2.527 539 G HA2 0.346 4.306 3.960 0.000 0.000 0.248 539 G HA3 0.346 4.306 3.960 0.000 0.000 0.248 539 G C -0.128 174.845 174.900 0.121 0.000 1.231 539 G CA -0.192 44.990 45.100 0.137 0.000 0.838 539 G HN 0.776 nan 8.290 nan 0.000 0.570 540 E N 0.424 120.670 120.200 0.075 0.000 2.392 540 E HA 0.080 4.430 4.350 0.000 0.000 0.259 540 E C 0.321 176.956 176.600 0.059 0.000 1.108 540 E CA -0.375 56.062 56.400 0.062 0.000 0.916 540 E CB 0.416 30.104 29.700 -0.020 0.000 0.989 540 E HN 0.407 nan 8.360 nan 0.000 0.432 541 N N 2.519 121.263 118.700 0.074 0.000 2.515 541 N HA 0.090 4.830 4.740 0.000 0.000 0.279 541 N C -0.225 175.336 175.510 0.086 0.000 1.164 541 N CA -0.453 52.638 53.050 0.069 0.000 0.982 541 N CB 1.107 39.631 38.487 0.060 0.000 1.170 541 N HN 0.505 nan 8.380 nan 0.000 0.474 542 Q N 0.000 119.853 119.800 0.089 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.876 55.803 0.121 0.000 1.022 542 Q CB 0.000 28.817 28.738 0.131 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481