REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w9l_1_Q 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 0.000 177.587 177.584 0.005 0.000 1.274 361 A CA 0.000 52.038 52.037 0.001 0.000 0.836 361 A CB 0.000 19.005 19.000 0.009 0.000 0.831 362 P HA 0.797 nan 4.420 nan 0.000 0.280 362 P C -0.940 176.354 177.300 -0.009 0.000 1.272 362 P CA -0.456 62.637 63.100 -0.011 0.000 0.819 362 P CB 1.407 33.098 31.700 -0.015 0.000 1.122 363 I N -0.626 119.926 120.570 -0.030 0.000 2.752 363 I HA 0.218 4.388 4.170 0.000 0.000 0.290 363 I C -1.770 174.271 176.117 -0.126 0.000 1.507 363 I CA -0.173 61.094 61.300 -0.054 0.000 1.038 363 I CB 2.077 40.074 38.000 -0.005 0.000 1.390 363 I HN 0.322 nan 8.210 nan 0.000 0.435 364 T N 7.815 122.246 114.554 -0.205 0.000 2.812 364 T HA 0.605 4.955 4.350 0.000 0.000 0.282 364 T C -0.315 174.124 174.700 -0.436 0.000 0.990 364 T CA -0.408 61.514 62.100 -0.297 0.000 0.960 364 T CB 1.470 70.117 68.868 -0.368 0.000 0.948 364 T HN 0.363 nan 8.240 nan 0.000 0.438 365 L N 4.608 125.566 121.223 -0.441 0.000 2.309 365 L HA 0.813 5.153 4.340 0.000 0.000 0.282 365 L C -0.578 175.944 176.870 -0.581 0.000 1.036 365 L CA -0.809 53.614 54.840 -0.696 0.000 0.806 365 L CB 1.116 42.755 42.059 -0.700 0.000 1.220 365 L HN 0.706 nan 8.230 nan 0.000 0.429 366 W N 1.109 121.752 121.300 -1.095 0.000 2.959 366 W HA 0.331 4.991 4.660 0.000 0.000 0.358 366 W C 0.236 176.424 176.519 -0.553 0.000 1.228 366 W CA -0.712 56.195 57.345 -0.730 0.000 1.183 366 W CB 0.478 29.672 29.460 -0.444 0.000 1.467 366 W HN 0.474 nan 8.180 nan 0.000 0.578 367 T N -0.461 113.939 114.554 -0.255 0.000 3.088 367 T HA 0.430 4.780 4.350 0.000 0.000 0.259 367 T C 1.024 175.331 174.700 -0.656 0.000 1.122 367 T CA 1.187 63.146 62.100 -0.235 0.000 1.095 367 T CB -0.666 68.112 68.868 -0.151 0.000 0.930 367 T HN 2.039 nan 8.240 nan 0.000 0.508 368 G N 2.172 110.017 108.800 -1.592 0.000 2.756 368 G HA2 0.027 3.987 3.960 0.000 0.000 0.678 368 G HA3 0.027 3.987 3.960 0.000 0.000 0.678 368 G C -3.093 171.246 174.900 -0.936 0.000 1.349 368 G CA -0.644 43.401 45.100 -1.759 0.000 0.847 368 G HN 0.441 nan 8.290 nan 0.000 0.548 369 P HA 0.452 nan 4.420 nan 0.000 0.276 369 P C 0.822 178.044 177.300 -0.130 0.000 1.252 369 P CA 1.297 64.287 63.100 -0.183 0.000 0.802 369 P CB 0.693 32.324 31.700 -0.114 0.000 1.035 370 G N 1.163 109.914 108.800 -0.082 0.000 2.372 370 G HA2 -0.152 3.808 3.960 0.000 0.000 0.290 370 G HA3 -0.152 3.808 3.960 0.000 0.000 0.290 370 G C -1.976 172.893 174.900 -0.053 0.000 0.965 370 G CA -0.529 44.532 45.100 -0.066 0.000 1.263 370 G HN 0.542 nan 8.290 nan 0.000 0.498 371 P HA 0.351 nan 4.420 nan 0.000 0.272 371 P C 0.588 177.875 177.300 -0.021 0.000 1.223 371 P CA -0.153 62.930 63.100 -0.027 0.000 0.784 371 P CB 0.934 32.638 31.700 0.007 0.000 0.923 372 S N 0.966 116.657 115.700 -0.015 0.000 2.608 372 S HA 0.226 4.696 4.470 0.000 0.000 0.261 372 S C 0.837 175.433 174.600 -0.007 0.000 1.314 372 S CA -0.608 57.587 58.200 -0.008 0.000 0.992 372 S CB -0.013 63.190 63.200 0.005 0.000 0.935 372 S HN 0.315 nan 8.310 nan 0.000 0.564 373 I N 3.011 123.567 120.570 -0.024 0.000 2.460 373 I HA 0.017 4.187 4.170 0.000 0.000 0.297 373 I C 0.588 176.673 176.117 -0.054 0.000 1.139 373 I CA -0.169 61.101 61.300 -0.049 0.000 1.340 373 I CB -0.534 37.412 38.000 -0.090 0.000 1.444 373 I HN 0.601 nan 8.210 nan 0.000 0.557 374 N N 3.810 122.512 118.700 0.003 0.000 2.171 374 N HA 0.093 4.833 4.740 0.000 0.000 0.212 374 N C 0.378 175.981 175.510 0.156 0.000 1.184 374 N CA -0.232 52.869 53.050 0.085 0.000 0.888 374 N CB 0.714 39.254 38.487 0.087 0.000 1.038 374 N HN 0.448 nan 8.380 nan 0.000 0.517 375 G N 0.366 109.211 108.800 0.076 0.000 2.547 375 G HA2 0.492 4.452 3.960 0.000 0.000 0.327 375 G HA3 0.492 4.452 3.960 0.000 0.000 0.327 375 G C -1.180 173.725 174.900 0.008 0.000 1.118 375 G CA -0.564 44.615 45.100 0.132 0.000 1.022 375 G HN 0.126 nan 8.290 nan 0.000 0.464 376 F N 1.852 121.773 119.950 -0.047 0.000 2.427 376 F HA 0.460 4.987 4.527 0.000 0.000 0.352 376 F C 0.794 176.509 175.800 -0.142 0.000 1.100 376 F CA -0.313 57.631 58.000 -0.092 0.000 1.191 376 F CB 1.557 40.522 39.000 -0.058 0.000 1.128 376 F HN 0.155 nan 8.300 nan 0.000 0.533 377 I N 3.577 124.086 120.570 -0.102 0.000 2.448 377 I HA 0.194 4.364 4.170 0.000 0.000 0.281 377 I C -0.796 175.272 176.117 -0.082 0.000 1.027 377 I CA -0.847 60.347 61.300 -0.177 0.000 1.111 377 I CB 1.195 38.873 38.000 -0.537 0.000 1.236 377 I HN 0.697 nan 8.210 nan 0.000 0.452 378 N N 4.807 123.509 118.700 0.003 0.000 2.681 378 N HA -0.190 4.550 4.740 0.000 0.000 0.259 378 N C -0.486 175.062 175.510 0.064 0.000 1.066 378 N CA 0.601 53.666 53.050 0.025 0.000 0.717 378 N CB -0.752 37.736 38.487 0.002 0.000 0.885 378 N HN 0.698 nan 8.380 nan 0.000 0.547 379 D N -2.274 118.224 120.400 0.162 0.000 2.983 379 D HA -0.171 4.469 4.640 0.000 0.000 0.225 379 D C -0.734 175.702 176.300 0.226 0.000 1.174 379 D CA 1.891 56.051 54.000 0.266 0.000 0.831 379 D CB -1.335 39.539 40.800 0.123 0.000 1.104 379 D HN 0.551 nan 8.370 nan 0.000 0.421 380 T N 0.059 114.645 114.554 0.054 0.000 2.937 380 T HA 0.438 4.788 4.350 0.000 0.000 0.297 380 T C -2.762 171.640 174.700 -0.496 0.000 0.991 380 T CA -1.333 60.657 62.100 -0.183 0.000 0.990 380 T CB 2.787 71.585 68.868 -0.117 0.000 0.991 380 T HN -0.277 nan 8.240 nan 0.000 0.440 381 P HA 0.134 nan 4.420 nan 0.000 0.261 381 P C 0.765 177.823 177.300 -0.402 0.000 1.203 381 P CA -0.123 62.490 63.100 -0.812 0.000 0.767 381 P CB 0.412 31.700 31.700 -0.686 0.000 0.785 382 V N 1.650 121.353 119.914 -0.352 0.000 3.426 382 V HA 0.298 4.418 4.120 0.000 0.000 0.271 382 V C 0.428 176.419 176.094 -0.172 0.000 1.530 382 V CA 0.353 62.491 62.300 -0.269 0.000 1.021 382 V CB 0.111 31.659 31.823 -0.458 0.000 0.824 382 V HN 0.175 nan 8.190 nan 0.000 0.432 383 I N 1.619 122.109 120.570 -0.134 0.000 2.433 383 I HA 0.532 4.702 4.170 0.000 0.000 0.292 383 I C -0.058 176.101 176.117 0.071 0.000 1.001 383 I CA -0.555 60.773 61.300 0.046 0.000 1.119 383 I CB 1.792 39.885 38.000 0.155 0.000 1.289 383 I HN 0.154 nan 8.210 nan 0.000 0.438 384 R N 4.475 125.028 120.500 0.089 0.000 2.235 384 R HA 0.419 4.759 4.340 0.000 0.000 0.338 384 R C -1.154 175.171 176.300 0.042 0.000 1.087 384 R CA -0.262 55.866 56.100 0.047 0.000 0.948 384 R CB 0.347 30.660 30.300 0.022 0.000 1.099 384 R HN 0.650 nan 8.270 nan 0.000 0.483 385 C N 5.287 124.601 119.300 0.023 0.000 2.255 385 C HA 0.293 4.753 4.460 0.000 0.000 0.326 385 C C -0.082 174.790 174.990 -0.196 0.000 1.258 385 C CA -1.075 57.846 59.018 -0.161 0.000 1.676 385 C CB -0.572 27.178 27.740 0.016 0.000 2.314 385 C HN 0.681 nan 8.230 nan 0.000 0.509 386 F N 4.658 124.334 119.950 -0.457 0.000 2.404 386 F HA 0.730 5.257 4.527 0.000 0.000 0.358 386 F C -0.339 175.280 175.800 -0.302 0.000 1.120 386 F CA -0.527 57.294 58.000 -0.297 0.000 1.144 386 F CB 0.154 39.008 39.000 -0.245 0.000 1.133 386 F HN 0.494 nan 8.300 nan 0.000 0.495 387 I N 6.659 126.847 120.570 -0.637 0.000 2.533 387 I HA 0.310 4.480 4.170 0.000 0.000 0.290 387 I C -1.354 174.619 176.117 -0.238 0.000 1.056 387 I CA -0.632 60.501 61.300 -0.279 0.000 1.057 387 I CB 1.986 40.016 38.000 0.051 0.000 1.240 387 I HN 0.635 nan 8.210 nan 0.000 0.423 388 C N 7.784 127.041 119.300 -0.072 0.000 2.432 388 C HA 0.581 5.041 4.460 0.000 0.000 0.334 388 C C -0.770 174.294 174.990 0.124 0.000 1.155 388 C CA -0.522 58.513 59.018 0.029 0.000 1.335 388 C CB 0.220 27.995 27.740 0.059 0.000 1.964 388 C HN 0.683 nan 8.230 nan 0.000 0.444 389 L N 6.236 127.527 121.223 0.112 0.000 2.283 389 L HA 0.395 4.735 4.340 0.000 0.000 0.281 389 L C 0.215 177.055 176.870 -0.050 0.000 1.033 389 L CA 0.211 55.098 54.840 0.078 0.000 0.848 389 L CB 1.336 43.493 42.059 0.164 0.000 1.226 389 L HN 0.622 nan 8.230 nan 0.000 0.429 390 T N 2.348 116.863 114.554 -0.065 0.000 2.758 390 T HA 0.363 4.713 4.350 0.000 0.000 0.285 390 T C -0.150 174.490 174.700 -0.100 0.000 0.981 390 T CA -0.496 61.546 62.100 -0.096 0.000 0.965 390 T CB 1.280 70.100 68.868 -0.080 0.000 0.927 390 T HN 0.312 nan 8.240 nan 0.000 0.448 391 R N 3.364 123.808 120.500 -0.094 0.000 2.255 391 R HA 0.385 4.725 4.340 0.000 0.000 0.326 391 R C -0.254 176.016 176.300 -0.050 0.000 0.986 391 R CA -0.233 55.820 56.100 -0.078 0.000 0.847 391 R CB 0.204 30.468 30.300 -0.060 0.000 1.111 391 R HN 0.562 nan 8.270 nan 0.000 0.452 392 D N 1.093 121.468 120.400 -0.042 0.000 2.733 392 D HA 0.055 4.695 4.640 0.000 0.000 0.239 392 D C 0.916 177.206 176.300 -0.016 0.000 1.225 392 D CA 0.629 54.615 54.000 -0.024 0.000 1.168 392 D CB 0.546 41.334 40.800 -0.020 0.000 1.110 392 D HN 0.558 nan 8.370 nan 0.000 0.440 393 S N 0.042 115.736 115.700 -0.011 0.000 2.368 393 S HA -0.153 4.317 4.470 0.000 0.000 0.224 393 S C 1.418 176.018 174.600 0.000 0.000 1.029 393 S CA 1.646 59.843 58.200 -0.005 0.000 0.988 393 S CB -0.002 63.195 63.200 -0.004 0.000 0.838 393 S HN 0.347 nan 8.310 nan 0.000 0.462 394 N N -0.637 118.062 118.700 -0.001 0.000 2.297 394 N HA 0.311 5.051 4.740 0.000 0.000 0.247 394 N C -0.253 175.262 175.510 0.008 0.000 1.138 394 N CA -0.070 52.985 53.050 0.009 0.000 0.813 394 N CB 0.193 38.688 38.487 0.013 0.000 1.496 394 N HN 0.301 nan 8.380 nan 0.000 0.480 395 L N 1.280 122.497 121.223 -0.011 0.000 2.399 395 L HA 0.545 4.885 4.340 0.000 0.000 0.265 395 L C -0.391 176.408 176.870 -0.118 0.000 1.089 395 L CA -1.096 53.721 54.840 -0.037 0.000 0.802 395 L CB 1.904 43.948 42.059 -0.025 0.000 1.180 395 L HN -0.210 nan 8.230 nan 0.000 0.454 396 V N 0.471 120.219 119.914 -0.277 0.000 2.435 396 V HA 0.326 4.446 4.120 0.000 0.000 0.290 396 V C -0.018 175.830 176.094 -0.410 0.000 1.030 396 V CA -0.472 61.572 62.300 -0.426 0.000 0.881 396 V CB 1.687 33.037 31.823 -0.788 0.000 0.983 396 V HN 0.763 nan 8.190 nan 0.000 0.445 397 T N 4.370 118.799 114.554 -0.208 0.000 2.749 397 T HA 0.452 4.802 4.350 0.000 0.000 0.287 397 T C -0.195 174.494 174.700 -0.018 0.000 0.970 397 T CA -0.348 61.697 62.100 -0.091 0.000 0.980 397 T CB 1.330 70.179 68.868 -0.032 0.000 0.924 397 T HN 0.346 nan 8.240 nan 0.000 0.456 398 V N 5.034 125.003 119.914 0.090 0.000 2.385 398 V HA 0.350 4.470 4.120 0.000 0.000 0.269 398 V C 0.421 176.675 176.094 0.266 0.000 1.043 398 V CA -0.806 61.651 62.300 0.261 0.000 0.906 398 V CB 0.720 32.825 31.823 0.471 0.000 0.995 398 V HN 0.805 nan 8.190 nan 0.000 0.467 399 N N 3.929 122.768 118.700 0.233 0.000 2.442 399 N HA 0.704 5.444 4.740 0.000 0.000 0.274 399 N C -0.890 174.780 175.510 0.267 0.000 1.002 399 N CA -0.066 53.115 53.050 0.219 0.000 0.910 399 N CB 2.068 40.673 38.487 0.197 0.000 1.244 399 N HN 0.789 nan 8.380 nan 0.000 0.492 400 A N 1.984 124.953 122.820 0.248 0.000 2.539 400 A HA 0.764 5.084 4.320 0.000 0.000 0.296 400 A C -1.047 176.571 177.584 0.055 0.000 1.073 400 A CA -0.552 51.555 52.037 0.117 0.000 0.700 400 A CB 1.322 20.327 19.000 0.008 0.000 1.296 400 A HN 0.678 nan 8.150 nan 0.000 0.405 401 S N -0.301 115.251 115.700 -0.247 0.000 2.570 401 S HA 0.887 5.357 4.470 0.000 0.000 0.270 401 S C -1.250 172.975 174.600 -0.624 0.000 1.149 401 S CA -0.636 57.449 58.200 -0.192 0.000 0.837 401 S CB 1.031 64.186 63.200 -0.075 0.000 1.124 401 S HN 0.763 nan 8.310 nan 0.000 0.465 402 F N 0.091 120.014 119.950 -0.045 0.000 2.578 402 F HA 0.717 5.244 4.527 0.000 0.000 0.311 402 F C -0.695 174.969 175.800 -0.226 0.000 1.094 402 F CA -0.931 57.003 58.000 -0.109 0.000 0.923 402 F CB 2.480 41.405 39.000 -0.125 0.000 1.230 402 F HN 0.498 nan 8.300 nan 0.000 0.450 403 V N 1.989 121.916 119.914 0.021 0.000 2.525 403 V HA 0.644 4.764 4.120 0.000 0.000 0.299 403 V C 0.168 176.338 176.094 0.126 0.000 1.034 403 V CA -0.884 61.415 62.300 -0.001 0.000 0.863 403 V CB 1.675 33.496 31.823 -0.003 0.000 0.999 403 V HN 0.933 nan 8.190 nan 0.000 0.423 404 G N 3.469 112.433 108.800 0.273 0.000 2.467 404 G HA2 0.584 4.544 3.960 0.000 0.000 0.257 404 G HA3 0.584 4.544 3.960 0.000 0.000 0.257 404 G C -0.559 174.462 174.900 0.202 0.000 1.227 404 G CA -0.092 45.247 45.100 0.399 0.000 0.835 404 G HN 0.570 nan 8.290 nan 0.000 0.556 405 E N -0.275 120.011 120.200 0.144 0.000 2.392 405 E HA 0.594 4.944 4.350 0.000 0.000 0.269 405 E C 0.800 177.442 176.600 0.071 0.000 0.924 405 E CA 0.206 56.651 56.400 0.076 0.000 0.784 405 E CB 1.843 31.559 29.700 0.025 0.000 1.292 405 E HN 0.986 nan 8.360 nan 0.000 0.447 406 G N 1.111 109.933 108.800 0.036 0.000 2.591 406 G HA2 -0.396 3.564 3.960 0.000 0.000 0.298 406 G HA3 -0.396 3.564 3.960 0.000 0.000 0.298 406 G C 0.941 175.856 174.900 0.024 0.000 1.195 406 G CA 0.666 45.780 45.100 0.022 0.000 0.989 406 G HN 0.701 nan 8.290 nan 0.000 0.551 407 G N -1.286 107.530 108.800 0.026 0.000 2.498 407 G HA2 0.094 4.054 3.960 0.000 0.000 0.219 407 G HA3 0.094 4.054 3.960 0.000 0.000 0.219 407 G C 1.311 176.111 174.900 -0.165 0.000 1.119 407 G CA 1.566 46.631 45.100 -0.059 0.000 0.766 407 G HN 0.641 nan 8.290 nan 0.000 0.552 408 Y N -0.676 119.557 120.300 -0.111 0.000 2.493 408 Y HA 0.297 4.847 4.550 0.000 0.000 0.275 408 Y C 2.473 178.374 175.900 0.001 0.000 1.183 408 Y CA -0.366 57.659 58.100 -0.126 0.000 1.258 408 Y CB 0.287 38.631 38.460 -0.193 0.000 1.108 408 Y HN 0.072 nan 8.280 nan 0.000 0.521 409 R N 0.611 121.172 120.500 0.102 0.000 2.066 409 R HA -0.027 4.313 4.340 0.000 0.000 0.232 409 R C -0.026 176.346 176.300 0.120 0.000 1.131 409 R CA 1.156 57.326 56.100 0.118 0.000 0.955 409 R CB 0.026 30.364 30.300 0.063 0.000 0.851 409 R HN 0.194 nan 8.270 nan 0.000 0.432 410 I N 1.604 122.199 120.570 0.042 0.000 2.404 410 I HA 0.214 4.384 4.170 0.000 0.000 0.293 410 I C -0.609 175.480 176.117 -0.046 0.000 0.992 410 I CA -1.140 60.181 61.300 0.035 0.000 1.149 410 I CB 2.058 40.062 38.000 0.007 0.000 1.315 410 I HN -0.110 nan 8.210 nan 0.000 0.446 411 V N 2.500 122.414 119.914 0.001 0.000 2.667 411 V HA 0.799 4.919 4.120 0.000 0.000 0.308 411 V C 0.042 176.128 176.094 -0.013 0.000 1.048 411 V CA -0.469 61.773 62.300 -0.097 0.000 0.928 411 V CB 1.445 33.238 31.823 -0.050 0.000 1.004 411 V HN 0.799 nan 8.190 nan 0.000 0.444 412 S N 2.501 118.155 115.700 -0.077 0.000 2.704 412 S HA 0.694 5.164 4.470 0.000 0.000 0.305 412 S C -2.023 172.597 174.600 0.034 0.000 1.107 412 S CA -1.599 56.593 58.200 -0.014 0.000 0.993 412 S CB 1.770 64.938 63.200 -0.052 0.000 1.110 412 S HN 0.561 nan 8.310 nan 0.000 0.534 413 P HA -0.005 nan 4.420 nan 0.000 0.222 413 P C 1.147 178.492 177.300 0.075 0.000 1.147 413 P CA 1.271 64.434 63.100 0.106 0.000 0.790 413 P CB -0.392 31.352 31.700 0.073 0.000 0.780 414 T N -5.015 109.542 114.554 0.005 0.000 3.129 414 T HA 0.055 4.405 4.350 0.000 0.000 0.251 414 T C 0.831 175.477 174.700 -0.089 0.000 1.117 414 T CA -0.255 61.831 62.100 -0.023 0.000 1.034 414 T CB -0.664 68.183 68.868 -0.035 0.000 0.968 414 T HN -0.037 nan 8.240 nan 0.000 0.526 415 Q N 3.528 123.216 119.800 -0.185 0.000 2.263 415 Q HA 0.195 4.535 4.340 0.000 0.000 0.289 415 Q C 0.228 176.036 176.000 -0.320 0.000 1.061 415 Q CA -0.161 55.387 55.803 -0.425 0.000 0.927 415 Q CB 0.448 28.633 28.738 -0.922 0.000 1.154 415 Q HN 0.508 nan 8.270 nan 0.000 0.378 416 S N 4.319 119.905 115.700 -0.191 0.000 2.584 416 S HA 0.273 4.743 4.470 0.000 0.000 0.273 416 S C -0.089 174.575 174.600 0.106 0.000 1.311 416 S CA -0.907 57.286 58.200 -0.011 0.000 1.034 416 S CB 0.844 64.056 63.200 0.021 0.000 0.939 416 S HN 0.748 nan 8.310 nan 0.000 0.513 417 Q N 1.948 121.879 119.800 0.219 0.000 2.454 417 Q HA 0.355 4.695 4.340 0.000 0.000 0.247 417 Q C -0.542 175.673 176.000 0.358 0.000 1.028 417 Q CA -0.139 55.848 55.803 0.307 0.000 0.910 417 Q CB -0.112 28.747 28.738 0.202 0.000 1.276 417 Q HN 0.899 nan 8.270 nan 0.000 0.489 418 F N -2.711 117.386 119.950 0.245 0.000 2.693 418 F HA 0.653 5.180 4.527 0.000 0.000 0.309 418 F C -1.336 174.597 175.800 0.222 0.000 1.129 418 F CA -1.062 57.048 58.000 0.183 0.000 0.948 418 F CB 1.251 40.333 39.000 0.136 0.000 1.315 418 F HN 0.388 nan 8.300 nan 0.000 0.447 419 S N 1.795 117.707 115.700 0.353 0.000 2.472 419 S HA 0.718 5.188 4.470 0.000 0.000 0.303 419 S C -0.911 173.891 174.600 0.337 0.000 1.099 419 S CA -0.729 57.610 58.200 0.233 0.000 1.077 419 S CB 1.296 64.560 63.200 0.106 0.000 1.031 419 S HN 0.597 nan 8.310 nan 0.000 0.487 420 L N 4.540 125.973 121.223 0.351 0.000 2.301 420 L HA 0.531 4.871 4.340 0.000 0.000 0.278 420 L C -0.871 176.145 176.870 0.243 0.000 1.022 420 L CA -0.331 54.717 54.840 0.347 0.000 0.854 420 L CB 0.560 42.917 42.059 0.496 0.000 1.226 420 L HN 0.503 nan 8.230 nan 0.000 0.429 421 I N 3.659 124.304 120.570 0.126 0.000 2.331 421 I HA 0.335 4.505 4.170 0.000 0.000 0.292 421 I C 0.102 176.210 176.117 -0.015 0.000 0.998 421 I CA -0.235 61.085 61.300 0.033 0.000 1.267 421 I CB 1.473 39.469 38.000 -0.007 0.000 1.386 421 I HN 0.495 nan 8.210 nan 0.000 0.476 422 M N 6.077 125.644 119.600 -0.056 0.000 2.157 422 M HA 0.363 4.843 4.480 0.000 0.000 0.354 422 M C -0.566 175.555 176.300 -0.299 0.000 1.170 422 M CA -0.267 54.886 55.300 -0.245 0.000 1.060 422 M CB 0.865 33.320 32.600 -0.242 0.000 1.615 422 M HN 0.492 nan 8.290 nan 0.000 0.460 423 E N 3.114 123.077 120.200 -0.395 0.000 2.158 423 E HA 0.524 4.874 4.350 0.000 0.000 0.271 423 E C -1.502 174.881 176.600 -0.362 0.000 0.911 423 E CA -0.342 55.913 56.400 -0.241 0.000 0.767 423 E CB 1.686 31.303 29.700 -0.137 0.000 1.120 423 E HN 0.394 nan 8.360 nan 0.000 0.405 424 F N 1.837 121.825 119.950 0.062 0.000 2.508 424 F HA 0.187 4.714 4.527 0.000 0.000 0.325 424 F C 0.669 176.559 175.800 0.151 0.000 1.090 424 F CA -1.063 57.020 58.000 0.138 0.000 0.945 424 F CB 1.224 40.352 39.000 0.212 0.000 1.156 424 F HN 0.416 nan 8.300 nan 0.000 0.463 425 D N 0.708 121.319 120.400 0.351 0.000 2.433 425 D HA 0.027 4.667 4.640 0.000 0.000 0.255 425 D C 0.986 177.409 176.300 0.204 0.000 1.226 425 D CA -0.434 53.691 54.000 0.207 0.000 1.015 425 D CB 0.348 41.259 40.800 0.186 0.000 1.091 425 D HN 0.586 nan 8.370 nan 0.000 0.527 426 Q N -0.481 119.264 119.800 -0.092 0.000 2.437 426 Q HA -0.101 4.239 4.340 0.000 0.000 0.210 426 Q C 0.494 176.368 176.000 -0.209 0.000 0.972 426 Q CA 1.065 56.725 55.803 -0.238 0.000 0.903 426 Q CB -0.474 27.938 28.738 -0.543 0.000 0.967 426 Q HN 0.531 nan 8.270 nan 0.000 0.486 427 F N 0.194 120.307 119.950 0.272 0.000 2.639 427 F HA 0.477 5.004 4.527 0.000 0.000 0.302 427 F C 1.383 177.350 175.800 0.278 0.000 1.097 427 F CA -0.085 58.055 58.000 0.233 0.000 1.294 427 F CB 0.638 39.735 39.000 0.163 0.000 1.027 427 F HN 0.198 nan 8.300 nan 0.000 0.550 428 G N 0.464 109.516 108.800 0.420 0.000 2.143 428 G HA2 -0.273 3.687 3.960 0.000 0.000 0.249 428 G HA3 -0.273 3.687 3.960 0.000 0.000 0.249 428 G C 0.112 175.399 174.900 0.645 0.000 0.981 428 G CA -0.366 44.956 45.100 0.371 0.000 0.665 428 G HN 0.411 nan 8.290 nan 0.000 0.528 429 Q N -0.359 119.832 119.800 0.651 0.000 2.279 429 Q HA 0.584 4.924 4.340 0.000 0.000 0.256 429 Q C 0.300 176.648 176.000 0.579 0.000 0.937 429 Q CA -0.865 55.342 55.803 0.674 0.000 0.933 429 Q CB 1.982 31.005 28.738 0.474 0.000 1.189 429 Q HN 0.340 nan 8.270 nan 0.000 0.417 430 L N 3.317 124.853 121.223 0.521 0.000 2.513 430 L HA 0.071 4.411 4.340 0.000 0.000 0.272 430 L C -0.423 176.431 176.870 -0.026 0.000 1.187 430 L CA 0.966 55.779 54.840 -0.045 0.000 0.895 430 L CB 0.232 42.083 42.059 -0.346 0.000 1.147 430 L HN 0.640 nan 8.230 nan 0.000 0.483 431 M N 2.993 122.513 119.600 -0.134 0.000 2.267 431 M HA 0.182 4.662 4.480 0.000 0.000 0.303 431 M C 1.460 177.694 176.300 -0.110 0.000 1.164 431 M CA 0.119 55.380 55.300 -0.064 0.000 1.060 431 M CB 1.340 33.907 32.600 -0.055 0.000 1.455 431 M HN 0.782 nan 8.290 nan 0.000 0.483 432 S N -1.479 114.177 115.700 -0.072 0.000 2.562 432 S HA -0.060 4.410 4.470 0.000 0.000 0.221 432 S C 1.367 175.884 174.600 -0.139 0.000 0.975 432 S CA 0.942 59.085 58.200 -0.095 0.000 0.918 432 S CB -0.709 62.455 63.200 -0.060 0.000 0.772 432 S HN 0.882 nan 8.310 nan 0.000 0.531 433 T N -1.816 112.661 114.554 -0.128 0.000 3.057 433 T HA 0.363 4.713 4.350 0.000 0.000 0.254 433 T C 1.123 175.738 174.700 -0.142 0.000 1.094 433 T CA 0.268 62.293 62.100 -0.126 0.000 1.088 433 T CB -0.423 68.393 68.868 -0.087 0.000 0.934 433 T HN 0.411 nan 8.240 nan 0.000 0.497 434 G N 0.962 109.667 108.800 -0.159 0.000 2.616 434 G HA2 0.306 4.266 3.960 0.000 0.000 0.268 434 G HA3 0.306 4.266 3.960 0.000 0.000 0.268 434 G C 0.403 175.227 174.900 -0.126 0.000 1.213 434 G CA -0.623 44.396 45.100 -0.135 0.000 0.926 434 G HN 0.262 nan 8.290 nan 0.000 0.523 435 N N -1.183 117.492 118.700 -0.041 0.000 2.223 435 N HA -0.036 4.704 4.740 0.000 0.000 0.185 435 N C 0.521 176.084 175.510 0.088 0.000 1.016 435 N CA 0.819 53.895 53.050 0.044 0.000 0.863 435 N CB -0.002 38.564 38.487 0.131 0.000 0.983 435 N HN 0.377 nan 8.380 nan 0.000 0.429 436 I N 0.824 121.408 120.570 0.024 0.000 2.378 436 I HA 0.306 4.476 4.170 0.000 0.000 0.291 436 I C -0.802 175.212 176.117 -0.171 0.000 0.992 436 I CA -0.870 60.425 61.300 -0.009 0.000 1.154 436 I CB 1.524 39.528 38.000 0.007 0.000 1.315 436 I HN 0.180 nan 8.210 nan 0.000 0.448 437 N N 1.662 120.266 118.700 -0.160 0.000 3.039 437 N HA 0.207 4.947 4.740 0.000 0.000 0.257 437 N C 0.325 175.758 175.510 -0.129 0.000 1.497 437 N CA -0.665 52.260 53.050 -0.209 0.000 0.861 437 N CB 0.919 39.283 38.487 -0.204 0.000 1.479 437 N HN 0.365 nan 8.380 nan 0.000 0.547 438 S N -2.009 113.635 115.700 -0.093 0.000 2.500 438 S HA -0.183 4.287 4.470 0.000 0.000 0.239 438 S C 1.428 176.060 174.600 0.053 0.000 0.989 438 S CA 1.308 59.521 58.200 0.022 0.000 0.951 438 S CB -1.385 61.846 63.200 0.052 0.000 0.759 438 S HN 0.822 nan 8.310 nan 0.000 0.523 439 T N -0.320 114.243 114.554 0.016 0.000 3.072 439 T HA 0.065 4.415 4.350 0.000 0.000 0.266 439 T C 0.916 175.669 174.700 0.088 0.000 1.127 439 T CA 0.801 62.928 62.100 0.045 0.000 1.107 439 T CB -0.802 68.079 68.868 0.021 0.000 0.910 439 T HN 0.655 nan 8.240 nan 0.000 0.513 440 T N -0.722 113.892 114.554 0.101 0.000 2.940 440 T HA 0.461 4.811 4.350 0.000 0.000 0.288 440 T C -0.242 174.547 174.700 0.148 0.000 1.045 440 T CA -0.672 61.498 62.100 0.117 0.000 1.018 440 T CB 1.365 70.305 68.868 0.121 0.000 1.151 440 T HN 0.009 nan 8.240 nan 0.000 0.529 441 T N 3.375 118.003 114.554 0.123 0.000 2.792 441 T HA 0.206 4.556 4.350 0.000 0.000 0.286 441 T C -0.840 173.991 174.700 0.219 0.000 0.970 441 T CA 0.099 62.274 62.100 0.125 0.000 1.187 441 T CB -0.718 68.174 68.868 0.040 0.000 0.915 441 T HN 0.540 nan 8.240 nan 0.000 0.529 442 W N 2.639 123.949 121.300 0.016 0.000 3.425 442 W HA 0.511 5.171 4.660 -0.000 0.000 0.318 442 W C -0.363 176.193 176.519 0.062 0.000 1.201 442 W CA -0.572 56.785 57.345 0.020 0.000 1.212 442 W CB 1.725 31.208 29.460 0.037 0.000 1.355 442 W HN 0.924 nan 8.180 nan 0.000 0.515 443 G N 2.462 110.780 108.800 -0.803 0.000 2.336 443 G HA2 0.109 4.069 3.960 0.000 0.000 0.286 443 G HA3 0.109 4.069 3.960 0.000 0.000 0.286 443 G C -1.796 172.723 174.900 -0.635 0.000 1.269 443 G CA -0.937 43.784 45.100 -0.632 0.000 0.873 443 G HN 0.478 nan 8.290 nan 0.000 0.494 444 E N 0.319 120.312 120.200 -0.344 0.000 2.283 444 E HA 0.423 4.773 4.350 0.000 0.000 0.278 444 E C -0.301 176.206 176.600 -0.154 0.000 1.027 444 E CA -0.535 55.687 56.400 -0.298 0.000 0.843 444 E CB 0.896 30.591 29.700 -0.007 0.000 1.062 444 E HN 0.436 nan 8.360 nan 0.000 0.401 445 K N 6.011 126.182 120.400 -0.381 0.000 2.267 445 K HA 0.295 4.615 4.320 0.000 0.000 0.282 445 K C -2.394 174.058 176.600 -0.247 0.000 1.078 445 K CA -2.051 53.956 56.287 -0.466 0.000 0.903 445 K CB 0.803 32.537 32.500 -1.277 0.000 1.111 445 K HN 0.281 nan 8.250 nan 0.000 0.475 446 P HA -0.037 nan 4.420 nan 0.000 0.271 446 P C -1.016 176.283 177.300 -0.002 0.000 1.216 446 P CA -0.353 62.745 63.100 -0.003 0.000 0.776 446 P CB 0.365 32.092 31.700 0.044 0.000 0.881 447 W N 2.934 124.168 121.300 -0.110 0.000 2.347 447 W HA 0.323 4.983 4.660 0.000 0.000 0.333 447 W C 1.224 177.704 176.519 -0.065 0.000 1.383 447 W CA 2.278 59.564 57.345 -0.098 0.000 1.283 447 W CB -0.073 29.342 29.460 -0.075 0.000 1.253 447 W HN 0.807 nan 8.180 nan 0.000 0.563 448 G N 3.219 111.729 108.800 -0.484 0.000 2.238 448 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 448 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 448 G C -0.415 174.367 174.900 -0.197 0.000 0.996 448 G CA 0.125 45.005 45.100 -0.367 0.000 0.632 448 G HN 1.052 nan 8.290 nan 0.000 0.503 449 N N -1.199 117.419 118.700 -0.136 0.000 3.039 449 N HA 0.514 5.254 4.740 0.000 0.000 0.257 449 N C -0.429 175.085 175.510 0.008 0.000 1.497 449 N CA -0.812 52.207 53.050 -0.050 0.000 0.861 449 N CB 0.146 38.636 38.487 0.004 0.000 1.479 449 N HN -0.132 nan 8.380 nan 0.000 0.547 450 N N -0.781 117.990 118.700 0.118 0.000 2.321 450 N HA 0.109 4.849 4.740 0.000 0.000 0.242 450 N C -0.425 175.308 175.510 0.373 0.000 1.141 450 N CA -0.008 53.249 53.050 0.344 0.000 0.864 450 N CB 0.038 38.705 38.487 0.299 0.000 1.100 450 N HN 0.815 nan 8.380 nan 0.000 0.510 451 T N -2.119 112.580 114.554 0.243 0.000 2.788 451 T HA 0.400 4.750 4.350 0.000 0.000 0.287 451 T C 0.376 175.263 174.700 0.313 0.000 1.007 451 T CA -0.400 61.819 62.100 0.198 0.000 1.005 451 T CB 1.352 70.292 68.868 0.120 0.000 1.012 451 T HN -0.195 nan 8.240 nan 0.000 0.530 452 V N 2.638 122.670 119.914 0.198 0.000 2.350 452 V HA 0.331 4.451 4.120 0.000 0.000 0.285 452 V C -0.425 175.745 176.094 0.128 0.000 1.014 452 V CA -0.844 61.573 62.300 0.194 0.000 0.831 452 V CB 1.379 33.228 31.823 0.044 0.000 1.000 452 V HN 0.830 nan 8.190 nan 0.000 0.433 453 Q N 7.003 126.882 119.800 0.132 0.000 2.360 453 Q HA 0.319 4.659 4.340 0.000 0.000 0.254 453 Q C -1.778 174.363 176.000 0.236 0.000 0.975 453 Q CA -2.027 53.869 55.803 0.155 0.000 0.912 453 Q CB 1.993 30.824 28.738 0.157 0.000 1.212 453 Q HN 0.454 nan 8.270 nan 0.000 0.452 454 P HA -0.042 nan 4.420 nan 0.000 0.235 454 P C 0.301 177.789 177.300 0.314 0.000 1.177 454 P CA 0.252 63.530 63.100 0.297 0.000 0.785 454 P CB 0.591 32.406 31.700 0.192 0.000 0.885 455 R N 1.885 122.487 120.500 0.170 0.000 2.404 455 R HA 0.170 4.510 4.340 0.000 0.000 0.315 455 R C -2.142 173.997 176.300 -0.269 0.000 1.032 455 R CA -1.384 54.712 56.100 -0.006 0.000 0.992 455 R CB -0.214 30.079 30.300 -0.012 0.000 0.959 455 R HN 0.061 nan 8.270 nan 0.000 0.428 456 P HA 0.054 nan 4.420 nan 0.000 0.272 456 P C -0.988 175.651 177.300 -1.101 0.000 1.223 456 P CA -0.226 62.031 63.100 -1.406 0.000 0.784 456 P CB 1.288 32.543 31.700 -0.742 0.000 0.923 457 S N -0.460 114.317 115.700 -1.539 0.000 2.595 457 S HA 0.373 4.843 4.470 0.000 0.000 0.281 457 S C 0.919 175.202 174.600 -0.528 0.000 1.117 457 S CA -0.466 57.236 58.200 -0.830 0.000 0.873 457 S CB 0.402 63.224 63.200 -0.629 0.000 1.108 457 S HN 0.636 nan 8.310 nan 0.000 0.477 458 H N 1.213 120.186 119.070 -0.161 0.000 2.456 458 H HA -0.028 4.528 4.556 0.000 0.000 0.296 458 H C 1.758 177.135 175.328 0.082 0.000 1.079 458 H CA 2.253 58.288 56.048 -0.023 0.000 1.322 458 H CB -1.339 28.412 29.762 -0.020 0.000 1.388 458 H HN 0.587 nan 8.280 nan 0.000 0.538 459 T N -3.504 111.065 114.554 0.025 0.000 3.007 459 T HA -0.169 4.181 4.350 0.000 0.000 0.270 459 T C 1.351 176.250 174.700 0.332 0.000 1.107 459 T CA 0.750 62.990 62.100 0.232 0.000 1.118 459 T CB -0.536 68.406 68.868 0.123 0.000 0.889 459 T HN 0.390 nan 8.240 nan 0.000 0.506 460 W N 2.169 123.485 121.300 0.026 0.000 2.374 460 W HA 0.182 4.842 4.660 0.000 0.000 0.288 460 W C 2.413 178.947 176.519 0.026 0.000 1.218 460 W CA -0.108 57.259 57.345 0.037 0.000 1.245 460 W CB -0.667 28.844 29.460 0.085 0.000 1.126 460 W HN 0.296 nan 8.180 nan 0.000 0.545 461 K N 0.485 121.060 120.400 0.292 0.000 2.152 461 K HA -0.178 4.142 4.320 0.000 0.000 0.206 461 K C 1.820 178.431 176.600 0.018 0.000 1.048 461 K CA 1.235 57.602 56.287 0.133 0.000 0.933 461 K CB -0.451 32.166 32.500 0.196 0.000 0.721 461 K HN 0.146 nan 8.250 nan 0.000 0.447 462 L N 0.058 121.326 121.223 0.075 0.000 2.353 462 L HA -0.196 4.144 4.340 0.000 0.000 0.220 462 L C 2.109 178.973 176.870 -0.010 0.000 1.133 462 L CA 0.448 55.310 54.840 0.037 0.000 0.798 462 L CB -0.359 41.737 42.059 0.063 0.000 0.922 462 L HN 0.312 nan 8.230 nan 0.000 0.445 463 C N -0.642 118.631 119.300 -0.045 0.000 2.562 463 C HA 0.135 4.595 4.460 0.000 0.000 0.266 463 C C 1.415 176.362 174.990 -0.072 0.000 1.382 463 C CA -0.470 58.506 59.018 -0.071 0.000 1.742 463 C CB -0.643 27.036 27.740 -0.101 0.000 1.812 463 C HN 0.299 nan 8.230 nan 0.000 0.559 464 M N 2.490 121.946 119.600 -0.240 0.000 2.255 464 M HA 0.261 4.741 4.480 0.000 0.000 0.336 464 M C -2.378 173.807 176.300 -0.192 0.000 1.135 464 M CA -2.855 52.138 55.300 -0.512 0.000 1.145 464 M CB -0.250 31.558 32.600 -1.320 0.000 1.473 464 M HN -0.125 nan 8.290 nan 0.000 0.462 465 P HA -0.016 nan 4.420 nan 0.000 0.276 465 P C -0.232 177.227 177.300 0.266 0.000 1.264 465 P CA -0.170 62.869 63.100 -0.102 0.000 0.769 465 P CB -0.092 31.218 31.700 -0.651 0.000 0.840 466 N N 4.074 122.976 118.700 0.337 0.000 2.160 466 N HA -0.168 4.572 4.740 0.000 0.000 0.283 466 N C 1.495 177.146 175.510 0.236 0.000 1.363 466 N CA 0.382 53.570 53.050 0.230 0.000 0.848 466 N CB 0.431 38.977 38.487 0.098 0.000 1.127 466 N HN 0.462 nan 8.380 nan 0.000 0.493 467 R N 3.117 123.771 120.500 0.257 0.000 2.235 467 R HA -0.048 4.292 4.340 0.000 0.000 0.213 467 R C 1.409 177.742 176.300 0.055 0.000 1.059 467 R CA 1.032 57.234 56.100 0.170 0.000 0.997 467 R CB -0.000 30.350 30.300 0.084 0.000 0.884 467 R HN 0.624 nan 8.270 nan 0.000 0.462 468 E N 0.667 120.880 120.200 0.021 0.000 2.086 468 E HA -0.072 4.278 4.350 0.000 0.000 0.190 468 E C 1.845 178.390 176.600 -0.092 0.000 0.975 468 E CA 0.818 57.203 56.400 -0.026 0.000 0.813 468 E CB 0.275 29.962 29.700 -0.021 0.000 0.768 468 E HN 0.222 nan 8.360 nan 0.000 0.457 469 V N 0.510 120.311 119.914 -0.189 0.000 2.295 469 V HA -0.226 3.894 4.120 0.000 0.000 0.246 469 V C 0.883 176.689 176.094 -0.481 0.000 1.049 469 V CA 1.519 63.567 62.300 -0.420 0.000 1.024 469 V CB -0.419 30.980 31.823 -0.706 0.000 0.648 469 V HN 0.308 nan 8.190 nan 0.000 0.447 470 Y N 0.295 120.600 120.300 0.008 0.000 2.883 470 Y HA 0.266 4.816 4.550 0.000 0.000 0.385 470 Y C 1.888 177.774 175.900 -0.022 0.000 1.067 470 Y CA -0.255 57.835 58.100 -0.016 0.000 1.682 470 Y CB -0.419 38.017 38.460 -0.039 0.000 1.606 470 Y HN 0.234 nan 8.280 nan 0.000 0.508 471 S N -1.735 113.995 115.700 0.050 0.000 2.481 471 S HA -0.047 4.423 4.470 0.000 0.000 0.231 471 S C 1.011 175.622 174.600 0.019 0.000 0.996 471 S CA 0.739 58.952 58.200 0.020 0.000 0.942 471 S CB -0.214 62.981 63.200 -0.007 0.000 0.768 471 S HN 0.469 nan 8.310 nan 0.000 0.520 472 T N 0.402 114.978 114.554 0.037 0.000 2.907 472 T HA 0.659 5.009 4.350 0.000 0.000 0.292 472 T C -3.447 171.278 174.700 0.041 0.000 1.043 472 T CA -2.277 59.837 62.100 0.023 0.000 1.003 472 T CB 1.523 70.398 68.868 0.012 0.000 1.084 472 T HN -0.090 nan 8.240 nan 0.000 0.483 473 P HA 0.480 nan 4.420 nan 0.000 0.268 473 P C -1.095 176.200 177.300 -0.010 0.000 1.205 473 P CA -0.291 62.797 63.100 -0.020 0.000 0.771 473 P CB 0.472 32.142 31.700 -0.051 0.000 0.858 474 A N 1.971 124.764 122.820 -0.046 0.000 2.354 474 A HA 0.878 5.198 4.320 0.000 0.000 0.321 474 A C -0.889 176.619 177.584 -0.126 0.000 1.125 474 A CA -0.486 51.527 52.037 -0.039 0.000 0.799 474 A CB 1.469 20.487 19.000 0.030 0.000 1.293 474 A HN 0.559 nan 8.150 nan 0.000 0.452 475 A N 0.066 122.830 122.820 -0.092 0.000 2.549 475 A HA 0.803 5.123 4.320 0.000 0.000 0.297 475 A C -0.627 176.907 177.584 -0.083 0.000 1.061 475 A CA -0.422 51.537 52.037 -0.130 0.000 0.690 475 A CB 1.470 20.405 19.000 -0.109 0.000 1.287 475 A HN 0.890 nan 8.150 nan 0.000 0.402 476 T N 2.011 116.494 114.554 -0.118 0.000 2.881 476 T HA 0.475 4.825 4.350 0.000 0.000 0.291 476 T C -0.748 173.968 174.700 0.027 0.000 0.990 476 T CA -0.004 62.103 62.100 0.010 0.000 0.976 476 T CB 0.803 69.768 68.868 0.163 0.000 0.970 476 T HN 0.661 nan 8.240 nan 0.000 0.438 477 I N 4.366 124.971 120.570 0.059 0.000 2.306 477 I HA 0.519 4.689 4.170 0.000 0.000 0.288 477 I C 0.172 176.361 176.117 0.120 0.000 1.036 477 I CA -0.187 61.149 61.300 0.059 0.000 1.221 477 I CB 0.294 38.295 38.000 0.002 0.000 1.385 477 I HN 0.648 nan 8.210 nan 0.000 0.472 478 S N 6.883 122.703 115.700 0.199 0.000 2.593 478 S HA 0.509 4.979 4.470 0.000 0.000 0.297 478 S C -0.002 174.638 174.600 0.068 0.000 1.112 478 S CA -0.936 57.340 58.200 0.127 0.000 1.043 478 S CB 1.607 64.861 63.200 0.089 0.000 1.054 478 S HN 0.853 nan 8.310 nan 0.000 0.516 479 R N 0.071 120.589 120.500 0.031 0.000 2.698 479 R HA 0.219 4.559 4.340 0.000 0.000 0.266 479 R C -0.851 175.465 176.300 0.026 0.000 1.026 479 R CA 0.007 56.118 56.100 0.018 0.000 1.102 479 R CB -0.137 30.168 30.300 0.008 0.000 0.978 479 R HN 0.752 nan 8.270 nan 0.000 0.436 480 C N 4.623 123.942 119.300 0.031 0.000 2.919 480 C HA 0.497 4.957 4.460 0.000 0.000 0.337 480 C C 0.356 175.375 174.990 0.049 0.000 1.039 480 C CA -0.154 58.899 59.018 0.058 0.000 1.373 480 C CB -0.092 27.712 27.740 0.107 0.000 1.843 480 C HN 1.010 nan 8.230 nan 0.000 0.493 481 G N 4.834 113.656 108.800 0.036 0.000 2.491 481 G HA2 0.495 4.455 3.960 0.000 0.000 0.242 481 G HA3 0.495 4.455 3.960 0.000 0.000 0.242 481 G C -0.709 174.213 174.900 0.037 0.000 1.266 481 G CA -0.181 44.938 45.100 0.031 0.000 0.844 481 G HN 0.860 nan 8.290 nan 0.000 0.571 482 L N 1.530 122.781 121.223 0.047 0.000 2.346 482 L HA 0.300 4.640 4.340 0.000 0.000 0.276 482 L C 0.272 177.169 176.870 0.045 0.000 1.006 482 L CA -0.808 54.066 54.840 0.056 0.000 0.817 482 L CB 1.891 44.026 42.059 0.127 0.000 1.272 482 L HN 0.603 nan 8.230 nan 0.000 0.421 483 D N 1.245 121.662 120.400 0.028 0.000 2.702 483 D HA -0.193 4.447 4.640 0.000 0.000 0.233 483 D C 1.164 177.474 176.300 0.017 0.000 1.164 483 D CA 0.972 54.985 54.000 0.023 0.000 0.638 483 D CB -0.184 40.640 40.800 0.039 0.000 1.041 483 D HN 0.620 nan 8.370 nan 0.000 0.422 484 S N -0.911 114.795 115.700 0.010 0.000 2.382 484 S HA -0.131 4.339 4.470 0.000 0.000 0.228 484 S C 2.136 176.739 174.600 0.004 0.000 1.027 484 S CA 1.095 59.300 58.200 0.008 0.000 0.991 484 S CB 0.010 63.213 63.200 0.004 0.000 0.823 484 S HN 0.558 nan 8.310 nan 0.000 0.469 485 I N 1.589 122.158 120.570 -0.002 0.000 2.142 485 I HA -0.207 3.963 4.170 0.000 0.000 0.240 485 I C 2.745 178.862 176.117 -0.000 0.000 1.078 485 I CA 1.196 62.493 61.300 -0.004 0.000 1.343 485 I CB -0.572 37.421 38.000 -0.011 0.000 1.046 485 I HN 0.267 nan 8.210 nan 0.000 0.405 486 A N 0.717 123.539 122.820 0.003 0.000 1.902 486 A HA -0.150 4.170 4.320 0.000 0.000 0.217 486 A C 2.188 179.778 177.584 0.010 0.000 1.181 486 A CA 2.032 54.072 52.037 0.006 0.000 0.623 486 A CB -0.980 18.026 19.000 0.010 0.000 0.818 486 A HN 0.394 nan 8.150 nan 0.000 0.443 487 V N -3.122 116.800 119.914 0.014 0.000 3.646 487 V HA 0.196 4.316 4.120 0.000 0.000 0.277 487 V C 0.489 176.590 176.094 0.012 0.000 1.274 487 V CA 0.896 63.206 62.300 0.016 0.000 1.164 487 V CB -0.880 30.957 31.823 0.023 0.000 0.926 487 V HN 0.532 nan 8.190 nan 0.000 0.442 488 D N 1.393 121.798 120.400 0.008 0.000 2.689 488 D HA -0.134 4.506 4.640 0.000 0.000 0.237 488 D C 1.298 177.603 176.300 0.007 0.000 1.148 488 D CA 1.451 55.455 54.000 0.006 0.000 0.656 488 D CB -1.432 39.371 40.800 0.005 0.000 1.050 488 D HN 1.501 nan 8.370 nan 0.000 0.426 489 G N -1.205 107.600 108.800 0.008 0.000 2.225 489 G HA2 -0.086 3.874 3.960 0.000 0.000 0.267 489 G HA3 -0.086 3.874 3.960 0.000 0.000 0.267 489 G C 0.600 175.507 174.900 0.011 0.000 1.024 489 G CA 0.733 45.838 45.100 0.009 0.000 0.784 489 G HN 1.507 nan 8.290 nan 0.000 0.507 490 A N 0.066 122.894 122.820 0.014 0.000 2.584 490 A HA 0.483 4.803 4.320 0.000 0.000 0.239 490 A C 0.160 177.754 177.584 0.017 0.000 1.043 490 A CA 0.333 52.379 52.037 0.015 0.000 0.756 490 A CB 0.363 19.374 19.000 0.018 0.000 0.963 490 A HN 0.216 nan 8.150 nan 0.000 0.511 491 P HA -0.118 nan 4.420 nan 0.000 0.218 491 P C 1.073 178.385 177.300 0.018 0.000 1.148 491 P CA 1.764 64.873 63.100 0.015 0.000 0.822 491 P CB 0.044 31.752 31.700 0.013 0.000 0.784 492 S N -1.574 114.139 115.700 0.022 0.000 2.763 492 S HA 0.201 4.671 4.470 0.000 0.000 0.237 492 S C 1.041 175.662 174.600 0.036 0.000 0.966 492 S CA -0.301 57.915 58.200 0.027 0.000 1.017 492 S CB -0.526 62.690 63.200 0.027 0.000 0.780 492 S HN -0.017 nan 8.310 nan 0.000 0.476 493 R N 0.751 121.272 120.500 0.035 0.000 2.629 493 R HA 0.394 4.734 4.340 0.000 0.000 0.386 493 R C -0.573 175.754 176.300 0.046 0.000 1.071 493 R CA -0.078 56.050 56.100 0.047 0.000 1.104 493 R CB 0.546 30.873 30.300 0.044 0.000 1.370 493 R HN 0.263 nan 8.270 nan 0.000 0.574 494 S N 1.283 117.002 115.700 0.031 0.000 2.472 494 S HA 0.581 5.051 4.470 0.000 0.000 0.303 494 S C 0.397 174.994 174.600 -0.006 0.000 1.099 494 S CA -0.709 57.503 58.200 0.020 0.000 1.077 494 S CB 1.524 64.732 63.200 0.013 0.000 1.031 494 S HN 0.298 nan 8.310 nan 0.000 0.487 495 I N -0.180 120.371 120.570 -0.033 0.000 3.775 495 I HA 0.744 4.914 4.170 0.000 0.000 0.272 495 I C -0.928 175.142 176.117 -0.078 0.000 1.292 495 I CA -0.914 60.310 61.300 -0.127 0.000 1.050 495 I CB 0.996 38.780 38.000 -0.360 0.000 1.422 495 I HN 0.238 nan 8.210 nan 0.000 0.561 496 D N 0.671 121.002 120.400 -0.116 0.000 2.350 496 D HA 0.434 5.074 4.640 0.000 0.000 0.245 496 D C -1.609 174.639 176.300 -0.087 0.000 1.036 496 D CA -0.085 53.877 54.000 -0.063 0.000 0.848 496 D CB 2.115 42.881 40.800 -0.057 0.000 1.307 496 D HN 0.683 nan 8.370 nan 0.000 0.469 497 C N 3.070 122.336 119.300 -0.057 0.000 2.396 497 C HA 0.701 5.161 4.460 0.000 0.000 0.321 497 C C -0.556 174.386 174.990 -0.080 0.000 1.233 497 C CA -0.661 58.239 59.018 -0.196 0.000 1.440 497 C CB -0.074 27.561 27.740 -0.175 0.000 2.110 497 C HN 0.672 nan 8.230 nan 0.000 0.473 498 M N 6.456 125.915 119.600 -0.235 0.000 2.167 498 M HA 0.560 5.040 4.480 0.000 0.000 0.333 498 M C -1.192 174.847 176.300 -0.435 0.000 1.030 498 M CA -0.646 54.514 55.300 -0.235 0.000 0.963 498 M CB 1.180 33.670 32.600 -0.183 0.000 1.589 498 M HN 0.742 nan 8.290 nan 0.000 0.431 499 L N 7.030 127.834 121.223 -0.699 0.000 2.305 499 L HA 0.543 4.883 4.340 0.000 0.000 0.281 499 L C -1.263 175.283 176.870 -0.540 0.000 1.085 499 L CA 0.176 54.497 54.840 -0.866 0.000 0.813 499 L CB 0.631 41.873 42.059 -1.362 0.000 1.157 499 L HN 0.660 nan 8.230 nan 0.000 0.436 500 I N 6.628 126.920 120.570 -0.462 0.000 2.389 500 I HA 0.340 4.510 4.170 0.000 0.000 0.288 500 I C -0.534 175.371 176.117 -0.352 0.000 0.999 500 I CA -0.550 60.552 61.300 -0.329 0.000 1.129 500 I CB 1.391 39.252 38.000 -0.231 0.000 1.288 500 I HN 0.491 nan 8.210 nan 0.000 0.444 501 I N 6.582 126.935 120.570 -0.362 0.000 2.315 501 I HA 0.245 4.415 4.170 0.000 0.000 0.291 501 I C 0.204 176.149 176.117 -0.287 0.000 1.006 501 I CA -0.260 60.774 61.300 -0.444 0.000 1.265 501 I CB 0.476 38.039 38.000 -0.728 0.000 1.387 501 I HN 0.598 nan 8.210 nan 0.000 0.475 502 N N 3.542 122.119 118.700 -0.205 0.000 2.740 502 N HA -0.208 4.532 4.740 0.000 0.000 0.248 502 N C -0.089 175.374 175.510 -0.078 0.000 1.062 502 N CA 0.743 53.737 53.050 -0.093 0.000 0.704 502 N CB -0.901 37.566 38.487 -0.034 0.000 0.968 502 N HN 0.620 nan 8.380 nan 0.000 0.547 503 K N 0.961 121.305 120.400 -0.093 0.000 2.322 503 K HA 0.211 4.531 4.320 0.000 0.000 0.283 503 K C -2.265 174.301 176.600 -0.056 0.000 1.042 503 K CA -1.278 54.966 56.287 -0.072 0.000 0.958 503 K CB 0.658 33.111 32.500 -0.079 0.000 0.984 503 K HN -0.103 nan 8.250 nan 0.000 0.473 504 P HA 0.074 nan 4.420 nan 0.000 0.268 504 P C -1.434 175.841 177.300 -0.040 0.000 1.205 504 P CA -0.040 63.033 63.100 -0.045 0.000 0.771 504 P CB 0.674 32.350 31.700 -0.041 0.000 0.858 505 K N 2.166 122.542 120.400 -0.039 0.000 2.589 505 K HA 0.538 4.858 4.320 0.000 0.000 0.253 505 K C 0.391 176.970 176.600 -0.036 0.000 0.974 505 K CA 0.301 56.567 56.287 -0.035 0.000 0.835 505 K CB 0.823 33.301 32.500 -0.037 0.000 1.272 505 K HN 0.596 nan 8.250 nan 0.000 0.444 506 G N 1.864 110.645 108.800 -0.032 0.000 2.634 506 G HA2 -0.339 3.621 3.960 0.000 0.000 0.309 506 G HA3 -0.339 3.621 3.960 0.000 0.000 0.309 506 G C 0.506 175.386 174.900 -0.033 0.000 1.265 506 G CA 0.837 45.919 45.100 -0.031 0.000 0.998 506 G HN 1.391 nan 8.290 nan 0.000 0.551 507 V N -1.540 118.355 119.914 -0.031 0.000 3.342 507 V HA 0.756 4.876 4.120 0.000 0.000 0.322 507 V C 1.219 177.292 176.094 -0.035 0.000 1.370 507 V CA 0.816 63.097 62.300 -0.032 0.000 1.170 507 V CB -0.326 31.484 31.823 -0.022 0.000 1.101 507 V HN 2.102 nan 8.190 nan 0.000 0.442 508 A N 0.558 123.359 122.820 -0.033 0.000 2.407 508 A HA 0.532 4.852 4.320 0.000 0.000 0.248 508 A C 1.250 178.796 177.584 -0.063 0.000 1.082 508 A CA 0.724 52.749 52.037 -0.020 0.000 0.785 508 A CB 0.485 19.483 19.000 -0.004 0.000 1.020 508 A HN 0.448 nan 8.150 nan 0.000 0.489 509 T N 0.531 115.032 114.554 -0.089 0.000 2.983 509 T HA 0.151 4.501 4.350 0.000 0.000 0.250 509 T C -0.297 174.139 174.700 -0.439 0.000 1.037 509 T CA 1.356 63.274 62.100 -0.304 0.000 1.142 509 T CB -0.218 68.393 68.868 -0.428 0.000 0.876 509 T HN 0.557 nan 8.240 nan 0.000 0.455 510 Y N 1.515 121.855 120.300 0.067 0.000 2.446 510 Y HA 0.559 5.109 4.550 0.000 0.000 0.345 510 Y C 0.321 176.303 175.900 0.136 0.000 0.984 510 Y CA -1.387 56.752 58.100 0.065 0.000 1.058 510 Y CB 1.677 40.160 38.460 0.038 0.000 1.220 510 Y HN -0.047 nan 8.280 nan 0.000 0.455 511 T N 0.692 115.360 114.554 0.191 0.000 2.909 511 T HA 0.814 5.164 4.350 0.000 0.000 0.299 511 T C -1.320 173.390 174.700 0.015 0.000 1.073 511 T CA -0.870 61.302 62.100 0.119 0.000 0.999 511 T CB 1.176 70.046 68.868 0.003 0.000 1.098 511 T HN 0.533 nan 8.240 nan 0.000 0.477 512 L N 2.098 123.331 121.223 0.017 0.000 2.381 512 L HA 0.629 4.969 4.340 0.000 0.000 0.274 512 L C -0.376 176.332 176.870 -0.269 0.000 0.988 512 L CA -0.789 53.944 54.840 -0.178 0.000 0.824 512 L CB 2.475 44.483 42.059 -0.086 0.000 1.263 512 L HN 0.814 nan 8.230 nan 0.000 0.410 513 T N 2.530 116.835 114.554 -0.415 0.000 2.809 513 T HA 0.524 4.874 4.350 0.000 0.000 0.284 513 T C -0.588 173.778 174.700 -0.555 0.000 0.992 513 T CA -0.327 61.574 62.100 -0.332 0.000 0.957 513 T CB 0.617 69.362 68.868 -0.205 0.000 0.942 513 T HN 0.081 nan 8.240 nan 0.000 0.439 514 F N 2.757 122.625 119.950 -0.136 0.000 2.371 514 F HA 0.490 5.017 4.527 0.000 0.000 0.363 514 F C 0.898 176.427 175.800 -0.452 0.000 1.122 514 F CA -0.930 56.861 58.000 -0.348 0.000 1.129 514 F CB 0.737 39.565 39.000 -0.286 0.000 1.173 514 F HN 0.236 nan 8.300 nan 0.000 0.489 515 R N 4.022 124.260 120.500 -0.438 0.000 2.310 515 R HA 0.519 4.859 4.340 0.000 0.000 0.324 515 R C -1.655 174.327 176.300 -0.530 0.000 0.955 515 R CA -0.560 55.333 56.100 -0.346 0.000 0.830 515 R CB 0.632 30.810 30.300 -0.203 0.000 1.154 515 R HN 0.441 nan 8.270 nan 0.000 0.458 516 F N 5.607 125.331 119.950 -0.378 0.000 2.410 516 F HA 0.442 4.969 4.527 0.000 0.000 0.349 516 F C -0.106 175.546 175.800 -0.247 0.000 1.117 516 F CA -0.454 57.312 58.000 -0.389 0.000 1.104 516 F CB 1.085 39.731 39.000 -0.589 0.000 1.122 516 F HN 0.218 nan 8.300 nan 0.000 0.483 517 L N 2.510 123.660 121.223 -0.120 0.000 2.359 517 L HA 0.459 4.799 4.340 0.000 0.000 0.256 517 L C -0.384 176.408 176.870 -0.131 0.000 1.026 517 L CA -1.187 53.626 54.840 -0.045 0.000 0.828 517 L CB 1.770 43.802 42.059 -0.044 0.000 1.406 517 L HN 0.529 nan 8.230 nan 0.000 0.413 518 N N 0.848 119.560 118.700 0.019 0.000 2.738 518 N HA -0.223 4.517 4.740 0.000 0.000 0.249 518 N C 0.422 175.926 175.510 -0.010 0.000 1.047 518 N CA 0.733 53.794 53.050 0.018 0.000 0.707 518 N CB -1.169 37.308 38.487 -0.017 0.000 0.937 518 N HN 0.531 nan 8.380 nan 0.000 0.545 519 F N 1.251 121.232 119.950 0.051 0.000 2.269 519 F HA -0.125 4.402 4.527 0.000 0.000 0.301 519 F C 2.218 178.042 175.800 0.041 0.000 1.082 519 F CA 1.317 59.349 58.000 0.054 0.000 1.360 519 F CB -0.113 38.913 39.000 0.043 0.000 1.041 519 F HN 0.294 nan 8.300 nan 0.000 0.512 520 N N 1.007 119.826 118.700 0.199 0.000 2.609 520 N HA -0.161 4.579 4.740 0.000 0.000 0.190 520 N C 1.375 176.932 175.510 0.078 0.000 1.157 520 N CA 0.727 53.847 53.050 0.118 0.000 0.918 520 N CB -0.699 37.842 38.487 0.089 0.000 0.978 520 N HN 0.285 nan 8.380 nan 0.000 0.448 521 R N -0.171 120.368 120.500 0.065 0.000 2.189 521 R HA 0.151 4.491 4.340 0.000 0.000 0.223 521 R C 0.308 176.638 176.300 0.050 0.000 1.092 521 R CA 0.177 56.302 56.100 0.042 0.000 0.989 521 R CB -0.116 30.196 30.300 0.019 0.000 0.876 521 R HN 0.269 nan 8.270 nan 0.000 0.457 522 L N 1.218 122.486 121.223 0.075 0.000 2.453 522 L HA -0.012 4.328 4.340 0.000 0.000 0.272 522 L C 1.669 178.578 176.870 0.064 0.000 1.182 522 L CA -0.149 54.739 54.840 0.080 0.000 0.858 522 L CB 1.309 43.443 42.059 0.124 0.000 1.120 522 L HN 0.124 nan 8.230 nan 0.000 0.474 523 S N 0.770 116.501 115.700 0.051 0.000 2.481 523 S HA 0.183 4.653 4.470 0.000 0.000 0.231 523 S C 0.732 175.355 174.600 0.039 0.000 0.996 523 S CA 0.274 58.498 58.200 0.040 0.000 0.942 523 S CB 0.050 63.269 63.200 0.032 0.000 0.768 523 S HN 0.909 nan 8.310 nan 0.000 0.520 524 G N -0.611 108.218 108.800 0.047 0.000 2.427 524 G HA2 0.489 4.449 3.960 0.000 0.000 0.306 524 G HA3 0.489 4.449 3.960 0.000 0.000 0.306 524 G C -0.410 174.521 174.900 0.051 0.000 1.280 524 G CA -0.484 44.641 45.100 0.041 0.000 0.837 524 G HN 0.510 nan 8.290 nan 0.000 0.482 525 G N -0.446 108.376 108.800 0.037 0.000 2.305 525 G HA2 0.482 4.442 3.960 0.000 0.000 0.243 525 G HA3 0.482 4.442 3.960 0.000 0.000 0.243 525 G C -0.215 174.719 174.900 0.058 0.000 1.288 525 G CA 0.821 45.944 45.100 0.038 0.000 0.901 525 G HN 0.691 nan 8.290 nan 0.000 0.516 526 T N 2.303 116.910 114.554 0.088 0.000 2.916 526 T HA 0.284 4.634 4.350 0.000 0.000 0.298 526 T C -0.228 174.557 174.700 0.141 0.000 1.031 526 T CA -0.545 61.622 62.100 0.111 0.000 0.993 526 T CB 1.862 70.816 68.868 0.142 0.000 1.045 526 T HN 0.436 nan 8.240 nan 0.000 0.454 527 L N 3.308 124.603 121.223 0.119 0.000 2.513 527 L HA 0.280 4.620 4.340 0.000 0.000 0.272 527 L C -0.173 176.823 176.870 0.210 0.000 1.187 527 L CA 0.010 54.931 54.840 0.134 0.000 0.895 527 L CB -0.225 41.883 42.059 0.082 0.000 1.147 527 L HN 0.649 nan 8.230 nan 0.000 0.483 528 F N 6.011 126.011 119.950 0.084 0.000 2.661 528 F HA 0.246 4.773 4.527 0.000 0.000 0.356 528 F C 0.343 176.205 175.800 0.102 0.000 1.244 528 F CA -0.393 57.677 58.000 0.116 0.000 1.290 528 F CB -0.451 38.639 39.000 0.150 0.000 1.677 528 F HN 0.464 nan 8.300 nan 0.000 0.649 529 K N 3.687 124.037 120.400 -0.083 0.000 2.530 529 K HA 0.228 4.548 4.320 0.000 0.000 0.230 529 K C -0.005 176.514 176.600 -0.134 0.000 1.002 529 K CA -0.440 55.777 56.287 -0.117 0.000 1.014 529 K CB 0.482 32.967 32.500 -0.026 0.000 1.286 529 K HN 0.480 nan 8.250 nan 0.000 0.480 530 T N 0.357 114.784 114.554 -0.212 0.000 2.828 530 T HA 0.152 4.502 4.350 0.000 0.000 0.290 530 T C 0.352 175.048 174.700 -0.007 0.000 1.019 530 T CA -0.509 61.539 62.100 -0.086 0.000 1.031 530 T CB 0.739 69.614 68.868 0.011 0.000 1.001 530 T HN 0.376 nan 8.240 nan 0.000 0.531 531 D N 0.498 120.913 120.400 0.025 0.000 2.352 531 D HA 0.196 4.836 4.640 0.000 0.000 0.238 531 D C 0.024 176.348 176.300 0.039 0.000 1.286 531 D CA -0.422 53.589 54.000 0.020 0.000 0.923 531 D CB 0.331 41.143 40.800 0.019 0.000 1.146 531 D HN 0.444 nan 8.370 nan 0.000 0.471 532 V N 1.688 121.608 119.914 0.010 0.000 2.470 532 V HA 0.126 4.246 4.120 0.000 0.000 0.276 532 V C 0.417 176.524 176.094 0.021 0.000 1.040 532 V CA -0.196 62.116 62.300 0.020 0.000 1.008 532 V CB 0.024 31.840 31.823 -0.010 0.000 0.990 532 V HN 0.210 nan 8.190 nan 0.000 0.477 533 L N 4.732 125.992 121.223 0.061 0.000 2.334 533 L HA 0.636 4.976 4.340 0.000 0.000 0.275 533 L C 0.251 177.048 176.870 -0.121 0.000 1.036 533 L CA -0.136 54.675 54.840 -0.049 0.000 0.807 533 L CB 1.803 43.915 42.059 0.088 0.000 1.231 533 L HN 0.543 nan 8.230 nan 0.000 0.438 534 T N 2.018 116.350 114.554 -0.371 0.000 2.881 534 T HA 0.636 4.986 4.350 0.000 0.000 0.291 534 T C -0.827 173.571 174.700 -0.503 0.000 0.990 534 T CA -0.346 61.597 62.100 -0.261 0.000 0.976 534 T CB 0.768 69.561 68.868 -0.125 0.000 0.970 534 T HN 0.124 nan 8.240 nan 0.000 0.438 535 F N 0.711 120.731 119.950 0.117 0.000 2.639 535 F HA 0.806 5.333 4.527 0.000 0.000 0.339 535 F C 0.673 176.503 175.800 0.050 0.000 1.071 535 F CA -0.875 57.181 58.000 0.092 0.000 0.994 535 F CB 2.111 41.184 39.000 0.120 0.000 1.341 535 F HN 0.287 nan 8.300 nan 0.000 0.498 536 T N 0.496 115.210 114.554 0.266 0.000 2.993 536 T HA 0.559 4.909 4.350 0.000 0.000 0.312 536 T C -1.879 172.927 174.700 0.176 0.000 1.115 536 T CA -0.707 61.455 62.100 0.103 0.000 1.027 536 T CB 1.502 70.419 68.868 0.082 0.000 1.116 536 T HN 0.531 nan 8.240 nan 0.000 0.464 537 Y N -0.505 119.849 120.300 0.090 0.000 2.625 537 Y HA 0.783 5.333 4.550 0.000 0.000 0.338 537 Y C -1.062 174.950 175.900 0.187 0.000 1.123 537 Y CA -1.614 56.563 58.100 0.129 0.000 1.046 537 Y CB 0.270 38.691 38.460 -0.065 0.000 1.299 537 Y HN 0.325 nan 8.280 nan 0.000 0.464 538 V N 2.763 123.031 119.914 0.591 0.000 2.508 538 V HA 0.481 4.601 4.120 0.000 0.000 0.281 538 V C 0.938 177.281 176.094 0.415 0.000 1.041 538 V CA 0.330 62.836 62.300 0.344 0.000 1.016 538 V CB 0.385 32.308 31.823 0.168 0.000 0.984 538 V HN 1.048 nan 8.190 nan 0.000 0.478 539 G N 3.061 111.990 108.800 0.214 0.000 2.539 539 G HA2 0.409 4.369 3.960 0.000 0.000 0.258 539 G HA3 0.409 4.369 3.960 0.000 0.000 0.258 539 G C -0.230 174.748 174.900 0.131 0.000 1.202 539 G CA -0.283 44.926 45.100 0.181 0.000 0.851 539 G HN 0.754 nan 8.290 nan 0.000 0.556 540 E N 0.166 120.416 120.200 0.084 0.000 2.390 540 E HA 0.074 4.424 4.350 0.000 0.000 0.261 540 E C 0.270 176.907 176.600 0.062 0.000 1.076 540 E CA -0.383 56.056 56.400 0.066 0.000 0.905 540 E CB 0.393 30.087 29.700 -0.009 0.000 0.984 540 E HN 0.382 nan 8.360 nan 0.000 0.427 541 N N 3.052 121.793 118.700 0.070 0.000 2.529 541 N HA 0.040 4.780 4.740 0.000 0.000 0.278 541 N C -0.074 175.479 175.510 0.072 0.000 1.146 541 N CA -0.374 52.712 53.050 0.060 0.000 0.980 541 N CB 1.018 39.535 38.487 0.049 0.000 1.124 541 N HN 0.519 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.839 119.800 0.066 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 542 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481