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 2wbv_1_B DATA FIRST_RESID 357 DATA SEQUENCE SPPAAPITLW TGPGPSINGF INDTPVIRCF ICLTRDSNLV TVNASFVGEG DATA SEQUENCE GYRIVSPTQS QFSLIMEFDQ FGQLMSTGNI NSTTTWGEKP WGNNTVQPRP DATA SEQUENCE SHTWKLCMPN REVYSTPAAT ISRCGLDSIA VDGAPSRSID CMLIINKPKG DATA SEQUENCE VATYTLTFRF LNFNRLSGGT LFKTDVLTFT YVGENQ 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 357 S HA 0.000 nan 4.470 nan 0.000 0.327 357 S C 0.000 174.582 174.600 -0.030 0.000 1.055 357 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 357 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 358 P HA -0.114 nan 4.420 nan 0.000 0.216 358 P C -1.259 176.016 177.300 -0.042 0.000 1.154 358 P CA 1.635 64.717 63.100 -0.029 0.000 0.865 358 P CB -1.174 30.509 31.700 -0.027 0.000 0.789 359 P HA -0.089 nan 4.420 nan 0.000 0.228 359 P C 0.978 178.227 177.300 -0.086 0.000 1.151 359 P CA 1.402 64.449 63.100 -0.088 0.000 0.770 359 P CB -0.460 31.170 31.700 -0.116 0.000 0.786 360 A N -0.085 122.701 122.820 -0.058 0.000 2.169 360 A HA 0.283 4.603 4.320 -0.000 0.000 0.212 360 A C 2.198 179.769 177.584 -0.022 0.000 1.153 360 A CA 1.109 53.121 52.037 -0.042 0.000 0.756 360 A CB -0.738 18.245 19.000 -0.029 0.000 0.813 360 A HN 0.235 nan 8.150 nan 0.000 0.471 361 A N -0.095 122.713 122.820 -0.020 0.000 2.169 361 A HA 0.303 4.622 4.320 -0.000 0.000 0.210 361 A C -1.478 176.104 177.584 -0.002 0.000 1.168 361 A CA -0.072 51.963 52.037 -0.003 0.000 0.813 361 A CB -0.504 18.495 19.000 -0.002 0.000 0.861 361 A HN 0.470 nan 8.150 nan 0.000 0.481 362 P HA 0.480 nan 4.420 nan 0.000 0.277 362 P C -0.682 176.613 177.300 -0.009 0.000 1.240 362 P CA 0.062 63.152 63.100 -0.017 0.000 0.798 362 P CB 1.588 33.274 31.700 -0.023 0.000 0.979 363 I N -0.051 120.504 120.570 -0.024 0.000 2.775 363 I HA 0.376 4.545 4.170 -0.000 0.000 0.295 363 I C -1.482 174.570 176.117 -0.108 0.000 1.287 363 I CA -0.348 60.929 61.300 -0.039 0.000 1.029 363 I CB 2.433 40.440 38.000 0.011 0.000 1.282 363 I HN 0.161 nan 8.210 nan 0.000 0.426 364 T N 7.483 121.929 114.554 -0.181 0.000 2.812 364 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 364 T C -0.633 173.827 174.700 -0.402 0.000 0.990 364 T CA -0.408 61.521 62.100 -0.286 0.000 0.960 364 T CB 1.301 69.941 68.868 -0.380 0.000 0.948 364 T HN 0.333 nan 8.240 nan 0.000 0.438 365 L N 4.633 125.602 121.223 -0.424 0.000 2.329 365 L HA 0.817 5.157 4.340 -0.000 0.000 0.279 365 L C -0.750 175.721 176.870 -0.665 0.000 1.014 365 L CA -0.864 53.560 54.840 -0.692 0.000 0.814 365 L CB 1.373 43.033 42.059 -0.666 0.000 1.257 365 L HN 0.710 nan 8.230 nan 0.000 0.424 366 W N 1.227 121.773 121.300 -1.257 0.000 2.937 366 W HA 0.317 4.977 4.660 -0.000 0.000 0.360 366 W C 0.170 176.286 176.519 -0.671 0.000 1.215 366 W CA -0.687 56.126 57.345 -0.886 0.000 1.183 366 W CB 0.490 29.664 29.460 -0.476 0.000 1.458 366 W HN 0.475 nan 8.180 nan 0.000 0.574 367 T N -0.372 113.995 114.554 -0.313 0.000 3.088 367 T HA 0.414 4.764 4.350 -0.000 0.000 0.259 367 T C 1.090 175.414 174.700 -0.626 0.000 1.122 367 T CA 1.135 63.097 62.100 -0.230 0.000 1.095 367 T CB -0.694 68.120 68.868 -0.091 0.000 0.930 367 T HN 1.996 nan 8.240 nan 0.000 0.508 368 G N 2.125 109.999 108.800 -1.543 0.000 2.829 368 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.628 368 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.628 368 G C -3.077 171.353 174.900 -0.783 0.000 1.412 368 G CA -0.746 43.312 45.100 -1.738 0.000 0.864 368 G HN 0.453 nan 8.290 nan 0.000 0.544 369 P HA 0.455 nan 4.420 nan 0.000 0.274 369 P C 0.835 178.047 177.300 -0.147 0.000 1.246 369 P CA 1.335 64.311 63.100 -0.208 0.000 0.795 369 P CB 0.604 32.207 31.700 -0.162 0.000 1.006 370 G N 0.647 109.377 108.800 -0.117 0.000 2.372 370 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.297 370 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.297 370 G C -1.908 172.956 174.900 -0.060 0.000 1.005 370 G CA -0.523 44.526 45.100 -0.084 0.000 1.173 370 G HN 0.517 nan 8.290 nan 0.000 0.511 371 P HA 0.337 nan 4.420 nan 0.000 0.269 371 P C 0.863 178.146 177.300 -0.029 0.000 1.215 371 P CA 0.302 63.385 63.100 -0.028 0.000 0.780 371 P CB 0.922 32.622 31.700 0.000 0.000 0.898 372 S N 1.394 117.079 115.700 -0.024 0.000 2.626 372 S HA 0.212 4.681 4.470 -0.000 0.000 0.257 372 S C 0.725 175.290 174.600 -0.059 0.000 1.288 372 S CA -0.715 57.467 58.200 -0.029 0.000 0.980 372 S CB -0.181 63.015 63.200 -0.008 0.000 0.975 372 S HN 0.354 nan 8.310 nan 0.000 0.577 373 I N 2.785 123.301 120.570 -0.089 0.000 2.357 373 I HA 0.097 4.267 4.170 -0.000 0.000 0.300 373 I C 0.617 176.536 176.117 -0.330 0.000 1.159 373 I CA -0.322 60.875 61.300 -0.171 0.000 1.339 373 I CB -0.704 37.198 38.000 -0.163 0.000 1.458 373 I HN 0.674 nan 8.210 nan 0.000 0.577 374 N N 3.829 122.356 118.700 -0.288 0.000 2.171 374 N HA 0.085 4.825 4.740 -0.000 0.000 0.212 374 N C 0.320 175.643 175.510 -0.311 0.000 1.184 374 N CA -0.225 52.664 53.050 -0.268 0.000 0.888 374 N CB 0.750 39.224 38.487 -0.023 0.000 1.038 374 N HN 0.417 nan 8.380 nan 0.000 0.517 375 G N 0.356 108.932 108.800 -0.374 0.000 2.347 375 G HA2 0.548 4.508 3.960 -0.000 0.000 0.314 375 G HA3 0.548 4.508 3.960 -0.000 0.000 0.314 375 G C -1.367 173.284 174.900 -0.414 0.000 1.126 375 G CA -0.464 44.517 45.100 -0.198 0.000 0.929 375 G HN 0.099 nan 8.290 nan 0.000 0.441 376 F N 1.663 121.579 119.950 -0.057 0.000 2.443 376 F HA 0.582 5.109 4.527 -0.000 0.000 0.335 376 F C 0.391 176.121 175.800 -0.117 0.000 1.104 376 F CA -0.772 57.174 58.000 -0.090 0.000 1.013 376 F CB 2.276 41.242 39.000 -0.057 0.000 1.136 376 F HN 0.157 nan 8.300 nan 0.000 0.470 377 I N 3.496 124.062 120.570 -0.008 0.000 2.447 377 I HA 0.264 4.433 4.170 -0.000 0.000 0.287 377 I C -0.537 175.579 176.117 -0.002 0.000 1.023 377 I CA -0.785 60.481 61.300 -0.057 0.000 1.083 377 I CB 1.422 39.275 38.000 -0.244 0.000 1.245 377 I HN 0.599 nan 8.210 nan 0.000 0.434 378 N N 4.421 123.132 118.700 0.018 0.000 2.740 378 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 378 N C -0.173 175.354 175.510 0.028 0.000 1.062 378 N CA 1.279 54.339 53.050 0.016 0.000 0.704 378 N CB -0.962 37.531 38.487 0.009 0.000 0.968 378 N HN 0.875 nan 8.380 nan 0.000 0.547 379 D N -2.829 117.599 120.400 0.046 0.000 3.059 379 D HA -0.157 4.483 4.640 -0.000 0.000 0.220 379 D C -0.738 175.656 176.300 0.156 0.000 1.169 379 D CA 1.906 55.929 54.000 0.038 0.000 0.902 379 D CB -0.857 39.921 40.800 -0.037 0.000 1.116 379 D HN 0.472 nan 8.370 nan 0.000 0.417 380 T N 0.904 115.567 114.554 0.183 0.000 2.771 380 T HA 0.478 4.828 4.350 -0.000 0.000 0.281 380 T C -2.536 172.234 174.700 0.118 0.000 0.982 380 T CA -1.351 60.839 62.100 0.149 0.000 0.978 380 T CB 2.074 70.969 68.868 0.045 0.000 0.930 380 T HN -0.135 nan 8.240 nan 0.000 0.447 381 P HA 0.166 nan 4.420 nan 0.000 0.276 381 P C 0.644 177.780 177.300 -0.273 0.000 1.264 381 P CA -0.243 62.614 63.100 -0.405 0.000 0.769 381 P CB 0.798 32.285 31.700 -0.355 0.000 0.840 382 V N 1.768 121.471 119.914 -0.351 0.000 3.539 382 V HA 0.399 4.518 4.120 -0.000 0.000 0.262 382 V C 0.603 176.544 176.094 -0.255 0.000 1.381 382 V CA 0.280 62.395 62.300 -0.308 0.000 1.060 382 V CB -0.152 31.318 31.823 -0.589 0.000 0.842 382 V HN 0.198 nan 8.190 nan 0.000 0.445 383 I N 1.118 121.541 120.570 -0.244 0.000 2.582 383 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 383 I C -0.427 175.673 176.117 -0.028 0.000 1.066 383 I CA -0.751 60.515 61.300 -0.056 0.000 1.053 383 I CB 2.530 40.545 38.000 0.024 0.000 1.241 383 I HN 0.002 nan 8.210 nan 0.000 0.421 384 R N 4.141 124.661 120.500 0.034 0.000 2.216 384 R HA 0.473 4.813 4.340 -0.000 0.000 0.332 384 R C -1.296 175.026 176.300 0.037 0.000 1.056 384 R CA -0.404 55.700 56.100 0.008 0.000 0.901 384 R CB 0.697 30.996 30.300 -0.001 0.000 1.039 384 R HN 0.550 nan 8.270 nan 0.000 0.456 385 C N 4.373 123.671 119.300 -0.003 0.000 2.281 385 C HA 0.306 4.766 4.460 -0.000 0.000 0.323 385 C C -0.328 174.567 174.990 -0.158 0.000 1.270 385 C CA -1.069 57.869 59.018 -0.132 0.000 1.559 385 C CB -0.467 27.284 27.740 0.019 0.000 2.239 385 C HN 0.711 nan 8.230 nan 0.000 0.488 386 F N 5.695 125.404 119.950 -0.401 0.000 2.404 386 F HA 0.693 5.220 4.527 -0.000 0.000 0.358 386 F C -0.457 175.193 175.800 -0.250 0.000 1.120 386 F CA -0.745 57.100 58.000 -0.259 0.000 1.144 386 F CB 0.184 39.055 39.000 -0.215 0.000 1.133 386 F HN 0.380 nan 8.300 nan 0.000 0.495 387 I N 6.879 127.051 120.570 -0.663 0.000 2.466 387 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 387 I C -0.963 174.986 176.117 -0.281 0.000 1.026 387 I CA -0.723 60.393 61.300 -0.307 0.000 1.078 387 I CB 1.117 39.170 38.000 0.088 0.000 1.249 387 I HN 0.642 nan 8.210 nan 0.000 0.429 388 C N 8.022 127.227 119.300 -0.158 0.000 2.397 388 C HA 0.651 5.111 4.460 -0.000 0.000 0.325 388 C C -0.564 174.475 174.990 0.081 0.000 1.201 388 C CA -0.434 58.566 59.018 -0.030 0.000 1.377 388 C CB 0.366 28.090 27.740 -0.027 0.000 2.038 388 C HN 0.675 nan 8.230 nan 0.000 0.457 389 L N 6.123 127.391 121.223 0.074 0.000 2.294 389 L HA 0.431 4.771 4.340 -0.000 0.000 0.283 389 L C 0.128 176.956 176.870 -0.070 0.000 1.015 389 L CA 0.121 54.990 54.840 0.049 0.000 0.831 389 L CB 1.582 43.718 42.059 0.129 0.000 1.217 389 L HN 0.612 nan 8.230 nan 0.000 0.420 390 T N 2.343 116.846 114.554 -0.085 0.000 2.772 390 T HA 0.342 4.692 4.350 -0.000 0.000 0.288 390 T C -0.147 174.489 174.700 -0.107 0.000 0.994 390 T CA -0.510 61.526 62.100 -0.106 0.000 0.951 390 T CB 1.177 69.990 68.868 -0.091 0.000 0.933 390 T HN 0.323 nan 8.240 nan 0.000 0.447 391 R N 3.400 123.842 120.500 -0.096 0.000 2.221 391 R HA 0.355 4.695 4.340 -0.000 0.000 0.327 391 R C -0.219 176.050 176.300 -0.053 0.000 1.033 391 R CA -0.088 55.965 56.100 -0.077 0.000 0.887 391 R CB 0.127 30.394 30.300 -0.055 0.000 1.057 391 R HN 0.535 nan 8.270 nan 0.000 0.455 392 D N 1.136 121.508 120.400 -0.047 0.000 2.463 392 D HA 0.052 4.691 4.640 -0.000 0.000 0.247 392 D C 0.993 177.280 176.300 -0.022 0.000 1.240 392 D CA 0.534 54.516 54.000 -0.030 0.000 1.151 392 D CB 0.263 41.047 40.800 -0.027 0.000 1.180 392 D HN 0.554 nan 8.370 nan 0.000 0.532 393 S N -0.115 115.575 115.700 -0.017 0.000 2.368 393 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 393 S C 1.404 176.002 174.600 -0.003 0.000 1.029 393 S CA 1.771 59.965 58.200 -0.010 0.000 0.988 393 S CB -0.014 63.180 63.200 -0.009 0.000 0.838 393 S HN 0.390 nan 8.310 nan 0.000 0.462 394 N N -0.584 118.114 118.700 -0.003 0.000 2.354 394 N HA 0.301 5.041 4.740 -0.000 0.000 0.253 394 N C -0.306 175.210 175.510 0.010 0.000 1.096 394 N CA -0.068 52.987 53.050 0.008 0.000 0.820 394 N CB 0.172 38.666 38.487 0.012 0.000 1.610 394 N HN 0.310 nan 8.380 nan 0.000 0.501 395 L N 1.467 122.685 121.223 -0.009 0.000 2.379 395 L HA 0.553 4.892 4.340 -0.000 0.000 0.269 395 L C -0.435 176.367 176.870 -0.113 0.000 1.084 395 L CA -1.132 53.687 54.840 -0.035 0.000 0.802 395 L CB 1.929 43.973 42.059 -0.025 0.000 1.175 395 L HN -0.194 nan 8.230 nan 0.000 0.448 396 V N 0.628 120.386 119.914 -0.261 0.000 2.435 396 V HA 0.325 4.445 4.120 -0.000 0.000 0.290 396 V C 0.079 175.917 176.094 -0.428 0.000 1.030 396 V CA -0.478 61.578 62.300 -0.406 0.000 0.881 396 V CB 1.589 32.991 31.823 -0.702 0.000 0.983 396 V HN 0.765 nan 8.190 nan 0.000 0.445 397 T N 4.393 118.810 114.554 -0.228 0.000 2.767 397 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 397 T C -0.167 174.501 174.700 -0.053 0.000 0.973 397 T CA -0.328 61.701 62.100 -0.118 0.000 0.996 397 T CB 1.402 70.240 68.868 -0.050 0.000 0.927 397 T HN 0.362 nan 8.240 nan 0.000 0.456 398 V N 4.933 124.881 119.914 0.057 0.000 2.432 398 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 398 V C 0.406 176.643 176.094 0.238 0.000 1.043 398 V CA -0.814 61.621 62.300 0.226 0.000 0.925 398 V CB 0.996 33.082 31.823 0.438 0.000 0.985 398 V HN 0.825 nan 8.190 nan 0.000 0.466 399 N N 3.471 122.292 118.700 0.201 0.000 2.399 399 N HA 0.714 5.454 4.740 -0.000 0.000 0.280 399 N C -1.008 174.613 175.510 0.186 0.000 1.008 399 N CA -0.140 53.022 53.050 0.186 0.000 0.894 399 N CB 2.114 40.701 38.487 0.167 0.000 1.273 399 N HN 0.808 nan 8.380 nan 0.000 0.486 400 A N 1.943 124.876 122.820 0.189 0.000 2.515 400 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 400 A C -1.064 176.505 177.584 -0.025 0.000 1.059 400 A CA -0.555 51.490 52.037 0.012 0.000 0.698 400 A CB 1.397 20.400 19.000 0.005 0.000 1.289 400 A HN 0.668 nan 8.150 nan 0.000 0.404 401 S N -0.012 115.496 115.700 -0.321 0.000 2.570 401 S HA 0.894 5.364 4.470 -0.000 0.000 0.270 401 S C -1.238 172.998 174.600 -0.607 0.000 1.149 401 S CA -0.659 57.401 58.200 -0.234 0.000 0.837 401 S CB 1.022 64.200 63.200 -0.038 0.000 1.124 401 S HN 0.806 nan 8.310 nan 0.000 0.465 402 F N 0.052 119.984 119.950 -0.030 0.000 2.578 402 F HA 0.699 5.226 4.527 -0.000 0.000 0.311 402 F C -0.764 174.942 175.800 -0.156 0.000 1.094 402 F CA -0.944 57.016 58.000 -0.067 0.000 0.923 402 F CB 2.478 41.439 39.000 -0.066 0.000 1.230 402 F HN 0.504 nan 8.300 nan 0.000 0.450 403 V N 1.946 121.928 119.914 0.114 0.000 2.483 403 V HA 0.644 4.764 4.120 -0.000 0.000 0.297 403 V C 0.214 176.438 176.094 0.215 0.000 1.027 403 V CA -0.938 61.414 62.300 0.088 0.000 0.855 403 V CB 1.624 33.469 31.823 0.035 0.000 0.995 403 V HN 0.945 nan 8.190 nan 0.000 0.424 404 G N 3.483 112.516 108.800 0.388 0.000 2.442 404 G HA2 0.536 4.496 3.960 -0.000 0.000 0.249 404 G HA3 0.536 4.496 3.960 -0.000 0.000 0.249 404 G C -0.473 174.537 174.900 0.183 0.000 1.263 404 G CA -0.060 45.269 45.100 0.381 0.000 0.846 404 G HN 0.577 nan 8.290 nan 0.000 0.555 405 E N 0.037 120.306 120.200 0.114 0.000 2.378 405 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 405 E C 0.896 177.533 176.600 0.062 0.000 0.932 405 E CA 0.189 56.624 56.400 0.060 0.000 0.795 405 E CB 1.657 31.364 29.700 0.011 0.000 1.296 405 E HN 0.951 nan 8.360 nan 0.000 0.438 406 G N 1.027 109.847 108.800 0.034 0.000 2.622 406 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.307 406 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.307 406 G C 0.940 175.851 174.900 0.019 0.000 1.226 406 G CA 0.674 45.790 45.100 0.025 0.000 0.997 406 G HN 0.692 nan 8.290 nan 0.000 0.551 407 G N -1.343 107.466 108.800 0.015 0.000 2.559 407 G HA2 0.143 4.103 3.960 -0.000 0.000 0.216 407 G HA3 0.143 4.103 3.960 -0.000 0.000 0.216 407 G C 1.265 176.031 174.900 -0.223 0.000 1.126 407 G CA 1.511 46.555 45.100 -0.093 0.000 0.778 407 G HN 0.621 nan 8.290 nan 0.000 0.543 408 Y N -0.713 119.497 120.300 -0.150 0.000 2.468 408 Y HA 0.294 4.844 4.550 -0.000 0.000 0.268 408 Y C 2.474 178.339 175.900 -0.059 0.000 1.177 408 Y CA -0.411 57.571 58.100 -0.197 0.000 1.265 408 Y CB 0.289 38.568 38.460 -0.302 0.000 1.103 408 Y HN 0.059 nan 8.280 nan 0.000 0.522 409 R N 0.660 121.209 120.500 0.082 0.000 2.081 409 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 409 R C -0.050 176.320 176.300 0.117 0.000 1.131 409 R CA 1.220 57.383 56.100 0.106 0.000 0.960 409 R CB -0.037 30.297 30.300 0.056 0.000 0.856 409 R HN 0.218 nan 8.270 nan 0.000 0.436 410 I N 1.591 122.188 120.570 0.045 0.000 2.433 410 I HA 0.207 4.376 4.170 -0.000 0.000 0.292 410 I C -0.604 175.501 176.117 -0.020 0.000 1.001 410 I CA -1.138 60.188 61.300 0.045 0.000 1.119 410 I CB 2.127 40.135 38.000 0.014 0.000 1.289 410 I HN -0.133 nan 8.210 nan 0.000 0.438 411 V N 2.451 122.391 119.914 0.044 0.000 2.581 411 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 411 V C 0.079 176.185 176.094 0.020 0.000 1.041 411 V CA -0.473 61.804 62.300 -0.039 0.000 0.907 411 V CB 1.441 33.287 31.823 0.038 0.000 0.994 411 V HN 0.803 nan 8.190 nan 0.000 0.442 412 S N 2.995 118.662 115.700 -0.055 0.000 2.722 412 S HA 0.658 5.128 4.470 -0.000 0.000 0.292 412 S C -1.836 172.798 174.600 0.056 0.000 1.135 412 S CA -1.470 56.730 58.200 -0.000 0.000 1.003 412 S CB 1.599 64.773 63.200 -0.042 0.000 1.067 412 S HN 0.595 nan 8.310 nan 0.000 0.546 413 P HA -0.026 nan 4.420 nan 0.000 0.221 413 P C 1.182 178.537 177.300 0.092 0.000 1.145 413 P CA 1.381 64.552 63.100 0.118 0.000 0.795 413 P CB -0.355 31.394 31.700 0.081 0.000 0.775 414 T N -5.228 109.339 114.554 0.023 0.000 3.107 414 T HA 0.073 4.422 4.350 -0.000 0.000 0.249 414 T C 0.822 175.484 174.700 -0.064 0.000 1.096 414 T CA -0.294 61.804 62.100 -0.004 0.000 1.012 414 T CB -0.663 68.193 68.868 -0.020 0.000 0.977 414 T HN -0.059 nan 8.240 nan 0.000 0.527 415 Q N 2.730 122.441 119.800 -0.148 0.000 2.283 415 Q HA 0.193 4.533 4.340 -0.000 0.000 0.301 415 Q C 0.142 175.986 176.000 -0.259 0.000 1.063 415 Q CA 0.087 55.665 55.803 -0.376 0.000 0.952 415 Q CB 0.456 28.666 28.738 -0.881 0.000 1.166 415 Q HN 0.380 nan 8.270 nan 0.000 0.381 416 S N 3.736 119.338 115.700 -0.163 0.000 2.564 416 S HA 0.127 4.597 4.470 -0.000 0.000 0.278 416 S C -0.398 174.279 174.600 0.127 0.000 1.333 416 S CA -0.880 57.324 58.200 0.007 0.000 1.048 416 S CB 0.398 63.613 63.200 0.026 0.000 0.900 416 S HN 0.717 nan 8.310 nan 0.000 0.505 417 Q N 3.246 123.186 119.800 0.234 0.000 2.432 417 Q HA 0.248 4.588 4.340 -0.000 0.000 0.264 417 Q C -0.640 175.564 176.000 0.341 0.000 1.035 417 Q CA 0.140 56.126 55.803 0.304 0.000 0.908 417 Q CB -0.066 28.788 28.738 0.194 0.000 1.280 417 Q HN 0.630 nan 8.270 nan 0.000 0.455 418 F N -2.309 117.795 119.950 0.257 0.000 2.654 418 F HA 0.652 5.179 4.527 -0.000 0.000 0.308 418 F C -1.281 174.651 175.800 0.220 0.000 1.108 418 F CA -1.090 57.022 58.000 0.186 0.000 0.957 418 F CB 1.295 40.379 39.000 0.141 0.000 1.309 418 F HN 0.375 nan 8.300 nan 0.000 0.446 419 S N 2.140 118.037 115.700 0.328 0.000 2.475 419 S HA 0.704 5.174 4.470 -0.000 0.000 0.298 419 S C -0.786 174.008 174.600 0.322 0.000 1.119 419 S CA -0.743 57.589 58.200 0.219 0.000 1.085 419 S CB 1.283 64.544 63.200 0.102 0.000 1.028 419 S HN 0.590 nan 8.310 nan 0.000 0.489 420 L N 4.301 125.726 121.223 0.337 0.000 2.277 420 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 420 L C -0.791 176.232 176.870 0.254 0.000 1.028 420 L CA -0.329 54.709 54.840 0.329 0.000 0.835 420 L CB 0.494 42.818 42.059 0.441 0.000 1.215 420 L HN 0.497 nan 8.230 nan 0.000 0.425 421 I N 3.711 124.367 120.570 0.143 0.000 2.331 421 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 421 I C 0.013 176.136 176.117 0.010 0.000 0.998 421 I CA -0.280 61.054 61.300 0.057 0.000 1.267 421 I CB 1.507 39.514 38.000 0.013 0.000 1.386 421 I HN 0.517 nan 8.210 nan 0.000 0.476 422 M N 5.915 125.495 119.600 -0.034 0.000 2.180 422 M HA 0.377 4.857 4.480 -0.000 0.000 0.350 422 M C -0.539 175.565 176.300 -0.325 0.000 1.125 422 M CA -0.319 54.835 55.300 -0.244 0.000 1.031 422 M CB 1.142 33.595 32.600 -0.245 0.000 1.623 422 M HN 0.481 nan 8.290 nan 0.000 0.451 423 E N 2.909 122.852 120.200 -0.430 0.000 2.175 423 E HA 0.541 4.890 4.350 -0.000 0.000 0.278 423 E C -1.511 174.816 176.600 -0.455 0.000 0.969 423 E CA -0.322 55.910 56.400 -0.280 0.000 0.796 423 E CB 1.649 31.257 29.700 -0.153 0.000 1.104 423 E HN 0.396 nan 8.360 nan 0.000 0.395 424 F N 1.807 121.802 119.950 0.074 0.000 2.532 424 F HA 0.180 4.707 4.527 -0.000 0.000 0.321 424 F C 0.596 176.499 175.800 0.172 0.000 1.089 424 F CA -1.097 56.995 58.000 0.153 0.000 0.926 424 F CB 1.281 40.418 39.000 0.227 0.000 1.168 424 F HN 0.407 nan 8.300 nan 0.000 0.459 425 D N 0.575 121.191 120.400 0.360 0.000 2.447 425 D HA 0.054 4.694 4.640 -0.000 0.000 0.265 425 D C 0.877 177.310 176.300 0.221 0.000 1.250 425 D CA -0.421 53.705 54.000 0.210 0.000 1.046 425 D CB 0.277 41.186 40.800 0.181 0.000 1.095 425 D HN 0.727 nan 8.370 nan 0.000 0.555 426 Q N -1.096 118.662 119.800 -0.069 0.000 2.436 426 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 426 Q C 0.511 176.415 176.000 -0.160 0.000 0.965 426 Q CA 0.931 56.620 55.803 -0.190 0.000 0.910 426 Q CB -0.428 28.017 28.738 -0.488 0.000 0.980 426 Q HN 0.419 nan 8.270 nan 0.000 0.491 427 F N 0.371 120.504 119.950 0.305 0.000 2.641 427 F HA 0.443 4.969 4.527 -0.000 0.000 0.302 427 F C 1.327 177.315 175.800 0.314 0.000 1.098 427 F CA -0.051 58.120 58.000 0.286 0.000 1.318 427 F CB 0.718 39.838 39.000 0.201 0.000 1.035 427 F HN 0.200 nan 8.300 nan 0.000 0.551 428 G N 0.592 109.666 108.800 0.457 0.000 2.143 428 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 428 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 428 G C 0.107 175.411 174.900 0.673 0.000 0.991 428 G CA -0.376 44.969 45.100 0.408 0.000 0.689 428 G HN 0.409 nan 8.290 nan 0.000 0.522 429 Q N -0.489 119.713 119.800 0.671 0.000 2.294 429 Q HA 0.555 4.894 4.340 -0.000 0.000 0.257 429 Q C 0.347 176.691 176.000 0.573 0.000 0.955 429 Q CA -0.875 55.345 55.803 0.695 0.000 0.936 429 Q CB 1.845 30.867 28.738 0.472 0.000 1.188 429 Q HN 0.340 nan 8.270 nan 0.000 0.420 430 L N 3.345 124.868 121.223 0.499 0.000 2.513 430 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 430 L C -0.465 176.374 176.870 -0.052 0.000 1.187 430 L CA 0.967 55.742 54.840 -0.107 0.000 0.895 430 L CB 0.247 42.001 42.059 -0.508 0.000 1.147 430 L HN 0.641 nan 8.230 nan 0.000 0.483 431 M N 3.001 122.506 119.600 -0.158 0.000 2.227 431 M HA 0.170 4.650 4.480 -0.000 0.000 0.316 431 M C 1.420 177.659 176.300 -0.103 0.000 1.144 431 M CA 0.232 55.489 55.300 -0.071 0.000 1.121 431 M CB 1.341 33.904 32.600 -0.062 0.000 1.440 431 M HN 0.768 nan 8.290 nan 0.000 0.473 432 S N -1.865 113.800 115.700 -0.058 0.000 2.593 432 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 432 S C 1.111 175.651 174.600 -0.100 0.000 0.966 432 S CA 0.673 58.831 58.200 -0.070 0.000 0.914 432 S CB -0.732 62.442 63.200 -0.044 0.000 0.776 432 S HN 0.874 nan 8.310 nan 0.000 0.523 433 T N -2.369 112.127 114.554 -0.097 0.000 3.054 433 T HA 0.443 4.792 4.350 -0.000 0.000 0.255 433 T C 0.989 175.638 174.700 -0.085 0.000 1.035 433 T CA 0.090 62.136 62.100 -0.090 0.000 0.941 433 T CB 0.133 68.962 68.868 -0.065 0.000 1.026 433 T HN 0.377 nan 8.240 nan 0.000 0.533 434 G N 1.298 110.039 108.800 -0.099 0.000 2.588 434 G HA2 0.336 4.296 3.960 -0.000 0.000 0.281 434 G HA3 0.336 4.296 3.960 -0.000 0.000 0.281 434 G C 0.416 175.310 174.900 -0.009 0.000 1.236 434 G CA -0.672 44.387 45.100 -0.070 0.000 0.969 434 G HN 0.244 nan 8.290 nan 0.000 0.504 435 N N -1.194 117.536 118.700 0.049 0.000 2.244 435 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 435 N C 0.449 176.083 175.510 0.207 0.000 1.016 435 N CA 0.777 53.912 53.050 0.142 0.000 0.866 435 N CB 0.036 38.612 38.487 0.149 0.000 0.980 435 N HN 0.342 nan 8.380 nan 0.000 0.430 436 I N 0.972 121.608 120.570 0.109 0.000 2.362 436 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 436 I C -0.791 175.277 176.117 -0.083 0.000 0.994 436 I CA -0.836 60.504 61.300 0.068 0.000 1.158 436 I CB 1.364 39.396 38.000 0.053 0.000 1.315 436 I HN 0.189 nan 8.210 nan 0.000 0.451 437 N N 2.036 120.705 118.700 -0.051 0.000 2.934 437 N HA 0.230 4.970 4.740 -0.000 0.000 0.253 437 N C 0.062 175.523 175.510 -0.082 0.000 1.466 437 N CA -0.738 52.231 53.050 -0.135 0.000 0.858 437 N CB 1.025 39.453 38.487 -0.100 0.000 1.459 437 N HN 0.310 nan 8.380 nan 0.000 0.532 438 S N -2.346 113.310 115.700 -0.073 0.000 2.607 438 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 438 S C 1.193 175.835 174.600 0.070 0.000 0.969 438 S CA 0.729 58.950 58.200 0.035 0.000 0.927 438 S CB -1.333 61.911 63.200 0.073 0.000 0.772 438 S HN 0.807 nan 8.310 nan 0.000 0.533 439 T N -0.324 114.249 114.554 0.032 0.000 3.072 439 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 439 T C 0.950 175.707 174.700 0.095 0.000 1.127 439 T CA 0.807 62.930 62.100 0.038 0.000 1.107 439 T CB -0.734 68.110 68.868 -0.039 0.000 0.910 439 T HN 0.625 nan 8.240 nan 0.000 0.513 440 T N -1.099 113.535 114.554 0.133 0.000 2.905 440 T HA 0.499 4.848 4.350 -0.000 0.000 0.283 440 T C -0.269 174.529 174.700 0.163 0.000 1.031 440 T CA -0.760 61.429 62.100 0.148 0.000 1.002 440 T CB 1.133 70.104 68.868 0.172 0.000 1.200 440 T HN 0.016 nan 8.240 nan 0.000 0.560 441 T N 2.696 117.331 114.554 0.134 0.000 2.871 441 T HA 0.258 4.607 4.350 -0.000 0.000 0.296 441 T C -0.880 173.966 174.700 0.244 0.000 0.998 441 T CA -0.013 62.165 62.100 0.131 0.000 1.162 441 T CB -0.539 68.349 68.868 0.033 0.000 0.947 441 T HN 0.543 nan 8.240 nan 0.000 0.536 442 W N 2.081 123.390 121.300 0.015 0.000 3.953 442 W HA 0.467 5.127 4.660 -0.000 0.000 0.286 442 W C -0.462 176.090 176.519 0.054 0.000 1.256 442 W CA -0.581 56.774 57.345 0.016 0.000 1.244 442 W CB 1.430 30.913 29.460 0.039 0.000 1.262 442 W HN 0.995 nan 8.180 nan 0.000 0.522 443 G N 2.526 110.915 108.800 -0.685 0.000 2.335 443 G HA2 0.158 4.117 3.960 -0.000 0.000 0.291 443 G HA3 0.158 4.117 3.960 -0.000 0.000 0.291 443 G C -1.747 172.819 174.900 -0.557 0.000 1.261 443 G CA -0.926 43.868 45.100 -0.509 0.000 0.871 443 G HN 0.423 nan 8.290 nan 0.000 0.491 444 E N 0.268 120.335 120.200 -0.223 0.000 2.313 444 E HA 0.406 4.756 4.350 -0.000 0.000 0.276 444 E C -0.191 176.371 176.600 -0.063 0.000 1.031 444 E CA -0.496 55.794 56.400 -0.183 0.000 0.857 444 E CB 0.836 30.594 29.700 0.097 0.000 1.040 444 E HN 0.440 nan 8.360 nan 0.000 0.408 445 K N 5.771 125.999 120.400 -0.288 0.000 2.262 445 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 445 K C -2.411 174.073 176.600 -0.193 0.000 1.066 445 K CA -2.009 54.055 56.287 -0.372 0.000 0.901 445 K CB 0.806 32.581 32.500 -1.209 0.000 1.089 445 K HN 0.262 nan 8.250 nan 0.000 0.476 446 P HA -0.029 nan 4.420 nan 0.000 0.271 446 P C -1.106 176.200 177.300 0.011 0.000 1.216 446 P CA -0.355 62.759 63.100 0.022 0.000 0.776 446 P CB 0.357 32.094 31.700 0.061 0.000 0.881 447 W N 3.232 124.478 121.300 -0.090 0.000 2.347 447 W HA 0.324 4.984 4.660 -0.000 0.000 0.333 447 W C 1.236 177.722 176.519 -0.055 0.000 1.383 447 W CA 2.267 59.559 57.345 -0.087 0.000 1.283 447 W CB -0.072 29.347 29.460 -0.068 0.000 1.253 447 W HN 0.803 nan 8.180 nan 0.000 0.563 448 G N 3.250 111.720 108.800 -0.549 0.000 2.195 448 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.224 448 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.224 448 G C -0.452 174.315 174.900 -0.222 0.000 0.990 448 G CA 0.144 44.979 45.100 -0.442 0.000 0.639 448 G HN 1.087 nan 8.290 nan 0.000 0.514 449 N N -1.434 117.174 118.700 -0.153 0.000 2.934 449 N HA 0.527 5.267 4.740 -0.000 0.000 0.253 449 N C -0.389 175.128 175.510 0.012 0.000 1.466 449 N CA -0.890 52.127 53.050 -0.056 0.000 0.858 449 N CB 0.248 38.736 38.487 0.002 0.000 1.459 449 N HN -0.147 nan 8.380 nan 0.000 0.532 450 N N -0.704 118.068 118.700 0.119 0.000 2.320 450 N HA 0.109 4.849 4.740 -0.000 0.000 0.237 450 N C -0.454 175.278 175.510 0.370 0.000 1.129 450 N CA 0.017 53.275 53.050 0.347 0.000 0.854 450 N CB -0.072 38.581 38.487 0.277 0.000 1.083 450 N HN 0.810 nan 8.380 nan 0.000 0.504 451 T N -2.353 112.357 114.554 0.260 0.000 2.816 451 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 451 T C 0.321 175.218 174.700 0.327 0.000 0.993 451 T CA -0.492 61.733 62.100 0.207 0.000 0.994 451 T CB 1.445 70.388 68.868 0.125 0.000 1.025 451 T HN -0.194 nan 8.240 nan 0.000 0.529 452 V N 2.417 122.447 119.914 0.194 0.000 2.407 452 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 452 V C -0.535 175.643 176.094 0.139 0.000 1.018 452 V CA -0.883 61.528 62.300 0.186 0.000 0.842 452 V CB 1.448 33.276 31.823 0.008 0.000 0.996 452 V HN 0.833 nan 8.190 nan 0.000 0.426 453 Q N 6.758 126.653 119.800 0.159 0.000 2.390 453 Q HA 0.317 4.657 4.340 -0.000 0.000 0.249 453 Q C -1.832 174.329 176.000 0.268 0.000 0.996 453 Q CA -2.027 53.884 55.803 0.180 0.000 0.899 453 Q CB 1.972 30.816 28.738 0.177 0.000 1.216 453 Q HN 0.477 nan 8.270 nan 0.000 0.465 454 P HA -0.013 nan 4.420 nan 0.000 0.240 454 P C -0.059 177.442 177.300 0.335 0.000 1.190 454 P CA 0.259 63.551 63.100 0.320 0.000 0.781 454 P CB 0.631 32.456 31.700 0.209 0.000 0.931 455 R N 1.693 122.304 120.500 0.186 0.000 2.288 455 R HA 0.271 4.611 4.340 -0.000 0.000 0.330 455 R C -2.118 174.001 176.300 -0.301 0.000 1.069 455 R CA -1.618 54.478 56.100 -0.007 0.000 0.941 455 R CB -0.358 29.930 30.300 -0.019 0.000 0.998 455 R HN 0.157 nan 8.270 nan 0.000 0.452 456 P HA -0.027 nan 4.420 nan 0.000 0.268 456 P C -0.579 176.059 177.300 -1.104 0.000 1.204 456 P CA 0.112 62.334 63.100 -1.463 0.000 0.768 456 P CB 1.042 32.265 31.700 -0.796 0.000 0.842 457 S N 0.901 115.710 115.700 -1.487 0.000 2.566 457 S HA 0.266 4.736 4.470 -0.000 0.000 0.298 457 S C 1.020 175.309 174.600 -0.518 0.000 1.083 457 S CA -0.536 57.231 58.200 -0.722 0.000 0.978 457 S CB 0.507 63.489 63.200 -0.363 0.000 1.073 457 S HN 0.417 nan 8.310 nan 0.000 0.491 458 H N 2.030 121.002 119.070 -0.163 0.000 2.489 458 H HA -0.053 4.503 4.556 -0.000 0.000 0.293 458 H C 2.145 177.538 175.328 0.107 0.000 1.066 458 H CA 1.995 58.041 56.048 -0.004 0.000 1.305 458 H CB -0.448 29.311 29.762 -0.005 0.000 1.386 458 H HN 0.828 nan 8.280 nan 0.000 0.551 459 T N -2.252 112.424 114.554 0.203 0.000 2.977 459 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 459 T C 1.736 176.645 174.700 0.348 0.000 1.105 459 T CA 0.632 62.875 62.100 0.239 0.000 1.116 459 T CB -0.405 68.588 68.868 0.207 0.000 0.878 459 T HN 0.226 nan 8.240 nan 0.000 0.509 460 W N 2.227 123.580 121.300 0.087 0.000 2.364 460 W HA 0.158 4.818 4.660 -0.000 0.000 0.281 460 W C 2.409 178.961 176.519 0.054 0.000 1.219 460 W CA -0.014 57.380 57.345 0.082 0.000 1.220 460 W CB -0.643 28.897 29.460 0.132 0.000 1.127 460 W HN 0.324 nan 8.180 nan 0.000 0.556 461 K N 0.509 121.098 120.400 0.315 0.000 2.211 461 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 461 K C 1.808 178.425 176.600 0.028 0.000 1.047 461 K CA 1.163 57.544 56.287 0.157 0.000 0.935 461 K CB -0.437 32.203 32.500 0.234 0.000 0.728 461 K HN 0.155 nan 8.250 nan 0.000 0.452 462 L N 0.212 121.481 121.223 0.077 0.000 2.353 462 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 462 L C 2.028 178.893 176.870 -0.010 0.000 1.133 462 L CA 0.465 55.326 54.840 0.036 0.000 0.798 462 L CB -0.240 41.852 42.059 0.056 0.000 0.922 462 L HN 0.313 nan 8.230 nan 0.000 0.445 463 C N -0.537 118.739 119.300 -0.040 0.000 2.576 463 C HA 0.151 4.611 4.460 -0.000 0.000 0.267 463 C C 1.303 176.238 174.990 -0.092 0.000 1.364 463 C CA -0.509 58.465 59.018 -0.074 0.000 1.723 463 C CB -0.815 26.865 27.740 -0.100 0.000 1.778 463 C HN 0.284 nan 8.230 nan 0.000 0.572 464 M N 2.262 121.723 119.600 -0.232 0.000 2.288 464 M HA 0.295 4.775 4.480 -0.000 0.000 0.334 464 M C -2.479 173.695 176.300 -0.211 0.000 1.150 464 M CA -2.872 52.117 55.300 -0.519 0.000 1.118 464 M CB -0.107 31.715 32.600 -1.296 0.000 1.501 464 M HN -0.173 nan 8.290 nan 0.000 0.462 465 P HA 0.036 nan 4.420 nan 0.000 0.281 465 P C -0.273 177.162 177.300 0.226 0.000 1.286 465 P CA -0.263 62.726 63.100 -0.186 0.000 0.772 465 P CB -0.099 31.145 31.700 -0.761 0.000 0.862 466 N N 4.090 122.991 118.700 0.334 0.000 2.142 466 N HA -0.143 4.596 4.740 -0.000 0.000 0.282 466 N C 1.217 176.877 175.510 0.249 0.000 1.342 466 N CA 0.514 53.708 53.050 0.241 0.000 0.831 466 N CB 0.382 38.940 38.487 0.118 0.000 1.083 466 N HN 0.307 nan 8.380 nan 0.000 0.492 467 R N 2.904 123.556 120.500 0.253 0.000 2.120 467 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 467 R C 1.637 177.971 176.300 0.056 0.000 1.123 467 R CA 1.319 57.515 56.100 0.160 0.000 0.975 467 R CB 0.053 30.407 30.300 0.090 0.000 0.866 467 R HN 0.707 nan 8.270 nan 0.000 0.446 468 E N 0.256 120.467 120.200 0.019 0.000 2.076 468 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 468 E C 1.873 178.414 176.600 -0.098 0.000 0.979 468 E CA 0.683 57.065 56.400 -0.030 0.000 0.807 468 E CB 0.309 29.994 29.700 -0.025 0.000 0.761 468 E HN 0.050 nan 8.360 nan 0.000 0.454 469 V N 0.424 120.220 119.914 -0.196 0.000 2.343 469 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 469 V C 0.736 176.503 176.094 -0.545 0.000 1.051 469 V CA 1.493 63.524 62.300 -0.448 0.000 1.036 469 V CB -0.433 30.965 31.823 -0.709 0.000 0.654 469 V HN 0.306 nan 8.190 nan 0.000 0.451 470 Y N 0.023 120.329 120.300 0.009 0.000 2.696 470 Y HA 0.311 4.861 4.550 0.000 0.000 0.378 470 Y C 1.713 177.603 175.900 -0.017 0.000 1.012 470 Y CA -0.261 57.831 58.100 -0.013 0.000 1.396 470 Y CB -0.091 38.345 38.460 -0.040 0.000 1.415 470 Y HN 0.186 nan 8.280 nan 0.000 0.569 471 S N -1.670 114.059 115.700 0.049 0.000 2.489 471 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 471 S C 0.913 175.524 174.600 0.019 0.000 0.995 471 S CA 0.615 58.827 58.200 0.020 0.000 0.934 471 S CB -0.326 62.870 63.200 -0.007 0.000 0.771 471 S HN 0.452 nan 8.310 nan 0.000 0.522 472 T N -0.750 113.824 114.554 0.035 0.000 2.924 472 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 472 T C -3.460 171.267 174.700 0.044 0.000 1.045 472 T CA -2.420 59.694 62.100 0.025 0.000 1.015 472 T CB 1.312 70.188 68.868 0.014 0.000 1.103 472 T HN -0.133 nan 8.240 nan 0.000 0.496 473 P HA 0.451 nan 4.420 nan 0.000 0.266 473 P C -0.938 176.364 177.300 0.003 0.000 1.195 473 P CA -0.202 62.892 63.100 -0.010 0.000 0.768 473 P CB 0.271 31.949 31.700 -0.036 0.000 0.838 474 A N 1.913 124.715 122.820 -0.030 0.000 2.386 474 A HA 0.890 5.210 4.320 -0.000 0.000 0.308 474 A C -0.994 176.523 177.584 -0.111 0.000 1.128 474 A CA -0.447 51.577 52.037 -0.022 0.000 0.789 474 A CB 1.673 20.709 19.000 0.059 0.000 1.325 474 A HN 0.563 nan 8.150 nan 0.000 0.437 475 A N -0.051 122.722 122.820 -0.077 0.000 2.572 475 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 475 A C -0.689 176.861 177.584 -0.056 0.000 1.072 475 A CA -0.443 51.529 52.037 -0.110 0.000 0.691 475 A CB 1.458 20.403 19.000 -0.091 0.000 1.291 475 A HN 0.971 nan 8.150 nan 0.000 0.404 476 T N 1.897 116.410 114.554 -0.068 0.000 2.949 476 T HA 0.465 4.815 4.350 -0.000 0.000 0.300 476 T C -0.739 174.020 174.700 0.098 0.000 0.988 476 T CA 0.020 62.159 62.100 0.064 0.000 0.993 476 T CB 0.757 69.759 68.868 0.223 0.000 0.984 476 T HN 0.636 nan 8.240 nan 0.000 0.442 477 I N 2.905 123.523 120.570 0.081 0.000 2.331 477 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 477 I C -0.409 175.773 176.117 0.109 0.000 0.998 477 I CA 0.240 61.587 61.300 0.078 0.000 1.267 477 I CB 0.611 38.619 38.000 0.013 0.000 1.386 477 I HN 0.530 nan 8.210 nan 0.000 0.476 478 S N 6.324 122.107 115.700 0.137 0.000 2.595 478 S HA 0.490 4.960 4.470 -0.000 0.000 0.281 478 S C -0.669 173.954 174.600 0.037 0.000 1.117 478 S CA -0.768 57.475 58.200 0.071 0.000 0.873 478 S CB 1.869 65.082 63.200 0.021 0.000 1.108 478 S HN 0.699 nan 8.310 nan 0.000 0.477 479 R N 0.155 120.659 120.500 0.007 0.000 2.698 479 R HA 0.196 4.536 4.340 -0.000 0.000 0.266 479 R C -0.794 175.512 176.300 0.010 0.000 1.026 479 R CA 0.297 56.398 56.100 0.002 0.000 1.102 479 R CB 0.094 30.390 30.300 -0.006 0.000 0.978 479 R HN 0.639 nan 8.270 nan 0.000 0.436 480 C N 5.101 124.414 119.300 0.022 0.000 2.801 480 C HA 0.477 4.937 4.460 -0.000 0.000 0.296 480 C C 0.481 175.492 174.990 0.034 0.000 1.054 480 C CA -0.344 58.705 59.018 0.052 0.000 1.442 480 C CB -0.365 27.442 27.740 0.112 0.000 1.860 480 C HN 0.977 nan 8.230 nan 0.000 0.459 481 G N 4.863 113.676 108.800 0.021 0.000 2.380 481 G HA2 0.427 4.387 3.960 -0.000 0.000 0.242 481 G HA3 0.427 4.387 3.960 -0.000 0.000 0.242 481 G C -0.575 174.332 174.900 0.011 0.000 1.298 481 G CA -0.063 45.046 45.100 0.015 0.000 0.878 481 G HN 0.839 nan 8.290 nan 0.000 0.542 482 L N 1.932 123.167 121.223 0.019 0.000 2.322 482 L HA 0.301 4.641 4.340 -0.000 0.000 0.281 482 L C 0.360 177.242 176.870 0.020 0.000 1.014 482 L CA -0.734 54.115 54.840 0.015 0.000 0.815 482 L CB 1.811 43.915 42.059 0.075 0.000 1.247 482 L HN 0.637 nan 8.230 nan 0.000 0.421 483 D N 1.188 121.591 120.400 0.004 0.000 2.708 483 D HA -0.188 4.451 4.640 -0.000 0.000 0.236 483 D C 1.145 177.449 176.300 0.008 0.000 1.146 483 D CA 1.034 55.040 54.000 0.009 0.000 0.662 483 D CB -0.243 40.574 40.800 0.028 0.000 1.059 483 D HN 0.617 nan 8.370 nan 0.000 0.428 484 S N -0.931 114.770 115.700 0.001 0.000 2.368 484 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 484 S C 2.132 176.732 174.600 -0.000 0.000 1.030 484 S CA 1.131 59.333 58.200 0.002 0.000 0.999 484 S CB -0.017 63.182 63.200 -0.002 0.000 0.844 484 S HN 0.556 nan 8.310 nan 0.000 0.459 485 I N 1.680 122.248 120.570 -0.005 0.000 2.179 485 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 485 I C 2.703 178.819 176.117 -0.002 0.000 1.088 485 I CA 1.235 62.532 61.300 -0.006 0.000 1.357 485 I CB -0.500 37.494 38.000 -0.011 0.000 1.051 485 I HN 0.270 nan 8.210 nan 0.000 0.409 486 A N 0.506 123.326 122.820 0.001 0.000 1.969 486 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 486 A C 2.136 179.724 177.584 0.008 0.000 1.169 486 A CA 1.654 53.693 52.037 0.004 0.000 0.635 486 A CB -0.729 18.274 19.000 0.006 0.000 0.810 486 A HN 0.393 nan 8.150 nan 0.000 0.445 487 V N -3.569 116.351 119.914 0.011 0.000 3.596 487 V HA 0.215 4.335 4.120 -0.000 0.000 0.289 487 V C 0.371 176.471 176.094 0.010 0.000 1.336 487 V CA 0.643 62.951 62.300 0.013 0.000 1.137 487 V CB -0.726 31.109 31.823 0.020 0.000 0.966 487 V HN 0.428 nan 8.190 nan 0.000 0.428 488 D N 1.798 122.202 120.400 0.006 0.000 2.692 488 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 488 D C 1.348 177.651 176.300 0.005 0.000 1.172 488 D CA 1.498 55.501 54.000 0.004 0.000 0.636 488 D CB -1.411 39.391 40.800 0.003 0.000 1.028 488 D HN 1.454 nan 8.370 nan 0.000 0.419 489 G N -1.036 107.768 108.800 0.006 0.000 2.249 489 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.273 489 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.273 489 G C 0.559 175.464 174.900 0.009 0.000 1.036 489 G CA 0.661 45.765 45.100 0.006 0.000 0.824 489 G HN 1.403 nan 8.290 nan 0.000 0.504 490 A N 0.061 122.888 122.820 0.012 0.000 2.566 490 A HA 0.507 4.826 4.320 -0.000 0.000 0.245 490 A C 0.150 177.743 177.584 0.015 0.000 1.056 490 A CA 0.218 52.263 52.037 0.014 0.000 0.757 490 A CB 0.345 19.355 19.000 0.017 0.000 0.979 490 A HN 0.214 nan 8.150 nan 0.000 0.508 491 P HA -0.163 nan 4.420 nan 0.000 0.217 491 P C 1.253 178.563 177.300 0.017 0.000 1.148 491 P CA 1.912 65.019 63.100 0.013 0.000 0.828 491 P CB 0.076 31.783 31.700 0.011 0.000 0.783 492 S N -1.957 113.756 115.700 0.021 0.000 2.710 492 S HA 0.148 4.618 4.470 -0.000 0.000 0.224 492 S C 1.141 175.763 174.600 0.037 0.000 0.948 492 S CA -0.185 58.032 58.200 0.028 0.000 0.949 492 S CB -0.512 62.705 63.200 0.028 0.000 0.778 492 S HN -0.028 nan 8.310 nan 0.000 0.498 493 R N 0.936 121.457 120.500 0.035 0.000 2.613 493 R HA 0.412 4.752 4.340 -0.000 0.000 0.361 493 R C -0.560 175.765 176.300 0.042 0.000 1.072 493 R CA -0.082 56.045 56.100 0.046 0.000 1.089 493 R CB 0.368 30.692 30.300 0.040 0.000 1.343 493 R HN 0.279 nan 8.270 nan 0.000 0.571 494 S N 1.250 116.967 115.700 0.028 0.000 2.509 494 S HA 0.592 5.062 4.470 -0.000 0.000 0.297 494 S C 0.584 175.181 174.600 -0.005 0.000 1.118 494 S CA -0.738 57.471 58.200 0.015 0.000 1.074 494 S CB 1.748 64.952 63.200 0.007 0.000 1.038 494 S HN 0.284 nan 8.310 nan 0.000 0.498 495 I N -0.641 119.909 120.570 -0.035 0.000 3.775 495 I HA 0.719 4.889 4.170 -0.000 0.000 0.272 495 I C -0.942 175.123 176.117 -0.086 0.000 1.292 495 I CA -0.967 60.255 61.300 -0.130 0.000 1.050 495 I CB 0.974 38.758 38.000 -0.360 0.000 1.422 495 I HN 0.256 nan 8.210 nan 0.000 0.561 496 D N 0.541 120.865 120.400 -0.126 0.000 2.342 496 D HA 0.420 5.059 4.640 -0.000 0.000 0.243 496 D C -1.583 174.667 176.300 -0.082 0.000 1.019 496 D CA -0.081 53.879 54.000 -0.067 0.000 0.864 496 D CB 2.278 43.041 40.800 -0.062 0.000 1.315 496 D HN 0.643 nan 8.370 nan 0.000 0.468 497 C N 2.853 122.131 119.300 -0.037 0.000 2.340 497 C HA 0.652 5.112 4.460 -0.000 0.000 0.323 497 C C -0.401 174.577 174.990 -0.020 0.000 1.260 497 C CA -0.674 58.252 59.018 -0.155 0.000 1.464 497 C CB -0.196 27.475 27.740 -0.114 0.000 2.156 497 C HN 0.643 nan 8.230 nan 0.000 0.476 498 M N 6.398 125.888 119.600 -0.184 0.000 2.149 498 M HA 0.521 5.001 4.480 -0.000 0.000 0.342 498 M C -1.047 175.004 176.300 -0.415 0.000 1.068 498 M CA -0.645 54.545 55.300 -0.183 0.000 0.991 498 M CB 1.061 33.567 32.600 -0.157 0.000 1.596 498 M HN 0.763 nan 8.290 nan 0.000 0.439 499 L N 7.193 127.993 121.223 -0.706 0.000 2.281 499 L HA 0.512 4.852 4.340 -0.000 0.000 0.285 499 L C -1.249 175.287 176.870 -0.557 0.000 1.074 499 L CA 0.233 54.503 54.840 -0.951 0.000 0.817 499 L CB 0.499 41.605 42.059 -1.588 0.000 1.168 499 L HN 0.667 nan 8.230 nan 0.000 0.434 500 I N 6.333 126.624 120.570 -0.465 0.000 2.377 500 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 500 I C -0.439 175.467 176.117 -0.353 0.000 0.987 500 I CA -0.436 60.670 61.300 -0.324 0.000 1.185 500 I CB 1.456 39.322 38.000 -0.224 0.000 1.341 500 I HN 0.483 nan 8.210 nan 0.000 0.455 501 I N 6.464 126.829 120.570 -0.341 0.000 2.362 501 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 501 I C -0.078 175.891 176.117 -0.248 0.000 0.994 501 I CA -0.378 60.676 61.300 -0.410 0.000 1.158 501 I CB 0.930 38.518 38.000 -0.687 0.000 1.315 501 I HN 0.623 nan 8.210 nan 0.000 0.451 502 N N 3.296 121.896 118.700 -0.168 0.000 2.747 502 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 502 N C 0.010 175.483 175.510 -0.061 0.000 1.107 502 N CA 0.748 53.756 53.050 -0.070 0.000 0.707 502 N CB -0.969 37.509 38.487 -0.015 0.000 1.054 502 N HN 0.631 nan 8.380 nan 0.000 0.555 503 K N 1.225 121.578 120.400 -0.079 0.000 2.416 503 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 503 K C -2.260 174.312 176.600 -0.047 0.000 1.037 503 K CA -1.104 55.147 56.287 -0.060 0.000 0.995 503 K CB 0.595 33.054 32.500 -0.069 0.000 0.938 503 K HN -0.119 nan 8.250 nan 0.000 0.475 504 P HA 0.003 nan 4.420 nan 0.000 0.266 504 P C -1.496 175.785 177.300 -0.032 0.000 1.195 504 P CA 0.149 63.227 63.100 -0.036 0.000 0.768 504 P CB 0.577 32.257 31.700 -0.033 0.000 0.838 505 K N 2.297 122.678 120.400 -0.031 0.000 2.619 505 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 505 K C 0.530 177.113 176.600 -0.028 0.000 0.987 505 K CA 0.151 56.422 56.287 -0.027 0.000 0.844 505 K CB 0.716 33.200 32.500 -0.027 0.000 1.237 505 K HN 0.584 nan 8.250 nan 0.000 0.447 506 G N 1.917 110.702 108.800 -0.025 0.000 2.651 506 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.315 506 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.315 506 G C 0.450 175.333 174.900 -0.027 0.000 1.258 506 G CA 0.776 45.862 45.100 -0.025 0.000 1.002 506 G HN 1.366 nan 8.290 nan 0.000 0.551 507 V N -1.747 118.151 119.914 -0.026 0.000 3.121 507 V HA 0.779 4.899 4.120 -0.000 0.000 0.344 507 V C 1.139 177.212 176.094 -0.034 0.000 1.390 507 V CA 0.698 62.980 62.300 -0.030 0.000 1.177 507 V CB -0.143 31.667 31.823 -0.022 0.000 1.163 507 V HN 2.141 nan 8.190 nan 0.000 0.484 508 A N 0.584 123.386 122.820 -0.030 0.000 2.511 508 A HA 0.431 4.751 4.320 -0.000 0.000 0.242 508 A C 1.336 178.880 177.584 -0.067 0.000 1.069 508 A CA 0.896 52.923 52.037 -0.017 0.000 0.763 508 A CB 0.242 19.243 19.000 0.001 0.000 1.001 508 A HN 0.473 nan 8.150 nan 0.000 0.498 509 T N 1.377 115.865 114.554 -0.109 0.000 2.937 509 T HA 0.098 4.447 4.350 -0.000 0.000 0.260 509 T C -0.245 174.132 174.700 -0.539 0.000 1.051 509 T CA 1.541 63.425 62.100 -0.359 0.000 1.141 509 T CB -0.261 68.320 68.868 -0.479 0.000 0.879 509 T HN 0.587 nan 8.240 nan 0.000 0.459 510 Y N 0.954 121.302 120.300 0.080 0.000 2.499 510 Y HA 0.552 5.102 4.550 -0.000 0.000 0.347 510 Y C 0.257 176.243 175.900 0.144 0.000 0.987 510 Y CA -1.515 56.634 58.100 0.082 0.000 1.044 510 Y CB 1.764 40.268 38.460 0.072 0.000 1.245 510 Y HN -0.089 nan 8.280 nan 0.000 0.461 511 T N 0.469 115.147 114.554 0.207 0.000 2.909 511 T HA 0.816 5.166 4.350 -0.000 0.000 0.299 511 T C -1.430 173.285 174.700 0.026 0.000 1.073 511 T CA -0.848 61.330 62.100 0.130 0.000 0.999 511 T CB 1.180 70.056 68.868 0.013 0.000 1.098 511 T HN 0.557 nan 8.240 nan 0.000 0.477 512 L N 2.186 123.427 121.223 0.030 0.000 2.376 512 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 512 L C -0.417 176.315 176.870 -0.231 0.000 0.987 512 L CA -0.769 53.975 54.840 -0.161 0.000 0.828 512 L CB 2.451 44.474 42.059 -0.060 0.000 1.249 512 L HN 0.821 nan 8.230 nan 0.000 0.409 513 T N 2.647 116.976 114.554 -0.376 0.000 2.792 513 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 513 T C -0.573 173.815 174.700 -0.520 0.000 0.990 513 T CA -0.290 61.636 62.100 -0.290 0.000 0.960 513 T CB 0.701 69.456 68.868 -0.189 0.000 0.939 513 T HN 0.088 nan 8.240 nan 0.000 0.439 514 F N 2.844 122.707 119.950 -0.145 0.000 2.350 514 F HA 0.454 4.981 4.527 -0.000 0.000 0.365 514 F C 0.910 176.427 175.800 -0.472 0.000 1.122 514 F CA -0.914 56.879 58.000 -0.345 0.000 1.139 514 F CB 0.686 39.547 39.000 -0.232 0.000 1.220 514 F HN 0.231 nan 8.300 nan 0.000 0.499 515 R N 4.102 124.347 120.500 -0.425 0.000 2.265 515 R HA 0.478 4.818 4.340 -0.000 0.000 0.328 515 R C -1.528 174.452 176.300 -0.534 0.000 0.969 515 R CA -0.543 55.351 56.100 -0.343 0.000 0.832 515 R CB 0.495 30.676 30.300 -0.198 0.000 1.139 515 R HN 0.394 nan 8.270 nan 0.000 0.457 516 F N 5.724 125.461 119.950 -0.356 0.000 2.411 516 F HA 0.404 4.931 4.527 -0.000 0.000 0.355 516 F C -0.027 175.611 175.800 -0.270 0.000 1.117 516 F CA -0.368 57.400 58.000 -0.386 0.000 1.139 516 F CB 0.935 39.594 39.000 -0.570 0.000 1.120 516 F HN 0.229 nan 8.300 nan 0.000 0.493 517 L N 2.678 123.793 121.223 -0.179 0.000 2.359 517 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 517 L C -0.391 176.357 176.870 -0.204 0.000 1.026 517 L CA -1.184 53.600 54.840 -0.092 0.000 0.828 517 L CB 1.840 43.862 42.059 -0.062 0.000 1.406 517 L HN 0.529 nan 8.230 nan 0.000 0.413 518 N N 0.729 119.413 118.700 -0.028 0.000 2.758 518 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 518 N C 0.372 175.854 175.510 -0.046 0.000 1.076 518 N CA 0.740 53.781 53.050 -0.015 0.000 0.696 518 N CB -1.352 37.111 38.487 -0.039 0.000 0.979 518 N HN 0.533 nan 8.380 nan 0.000 0.550 519 F N 1.170 121.158 119.950 0.064 0.000 2.333 519 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 519 F C 2.176 178.008 175.800 0.053 0.000 1.083 519 F CA 1.338 59.381 58.000 0.072 0.000 1.395 519 F CB -0.157 38.885 39.000 0.071 0.000 1.056 519 F HN 0.289 nan 8.300 nan 0.000 0.529 520 N N 1.051 119.870 118.700 0.197 0.000 2.573 520 N HA -0.160 4.580 4.740 -0.000 0.000 0.187 520 N C 1.305 176.863 175.510 0.081 0.000 1.107 520 N CA 0.780 53.902 53.050 0.120 0.000 0.918 520 N CB -0.729 37.813 38.487 0.091 0.000 0.966 520 N HN 0.268 nan 8.380 nan 0.000 0.448 521 R N -0.221 120.319 120.500 0.066 0.000 2.189 521 R HA 0.159 4.499 4.340 -0.000 0.000 0.218 521 R C 0.336 176.668 176.300 0.053 0.000 1.074 521 R CA 0.174 56.300 56.100 0.043 0.000 0.991 521 R CB -0.131 30.181 30.300 0.019 0.000 0.883 521 R HN 0.258 nan 8.270 nan 0.000 0.457 522 L N 1.289 122.561 121.223 0.081 0.000 2.426 522 L HA 0.005 4.345 4.340 -0.000 0.000 0.271 522 L C 1.611 178.522 176.870 0.069 0.000 1.169 522 L CA -0.164 54.727 54.840 0.087 0.000 0.836 522 L CB 1.316 43.456 42.059 0.134 0.000 1.112 522 L HN 0.143 nan 8.230 nan 0.000 0.465 523 S N 0.528 116.262 115.700 0.056 0.000 2.489 523 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 523 S C 0.697 175.323 174.600 0.043 0.000 0.995 523 S CA 0.245 58.471 58.200 0.044 0.000 0.934 523 S CB 0.118 63.339 63.200 0.035 0.000 0.771 523 S HN 0.907 nan 8.310 nan 0.000 0.522 524 G N -0.549 108.283 108.800 0.053 0.000 2.428 524 G HA2 0.490 4.450 3.960 -0.000 0.000 0.304 524 G HA3 0.490 4.450 3.960 -0.000 0.000 0.304 524 G C -0.389 174.546 174.900 0.058 0.000 1.303 524 G CA -0.482 44.645 45.100 0.046 0.000 0.825 524 G HN 0.501 nan 8.290 nan 0.000 0.484 525 G N -0.389 108.437 108.800 0.043 0.000 2.265 525 G HA2 0.479 4.439 3.960 -0.000 0.000 0.240 525 G HA3 0.479 4.439 3.960 -0.000 0.000 0.240 525 G C -0.140 174.799 174.900 0.064 0.000 1.270 525 G CA 0.977 46.105 45.100 0.046 0.000 0.901 525 G HN 0.766 nan 8.290 nan 0.000 0.507 526 T N 2.480 117.091 114.554 0.095 0.000 2.912 526 T HA 0.350 4.699 4.350 -0.000 0.000 0.299 526 T C 0.227 175.011 174.700 0.139 0.000 1.052 526 T CA -0.579 61.588 62.100 0.111 0.000 0.996 526 T CB 1.547 70.498 68.868 0.138 0.000 1.070 526 T HN 0.405 nan 8.240 nan 0.000 0.465 527 L N 2.487 123.779 121.223 0.114 0.000 2.513 527 L HA 0.203 4.542 4.340 -0.000 0.000 0.272 527 L C 0.171 177.161 176.870 0.198 0.000 1.187 527 L CA -0.227 54.692 54.840 0.132 0.000 0.895 527 L CB 0.022 42.129 42.059 0.080 0.000 1.147 527 L HN 0.616 nan 8.230 nan 0.000 0.483 528 F N 5.299 125.300 119.950 0.085 0.000 2.661 528 F HA 0.158 4.684 4.527 -0.000 0.000 0.356 528 F C 0.513 176.371 175.800 0.097 0.000 1.244 528 F CA -0.255 57.813 58.000 0.113 0.000 1.290 528 F CB -0.290 38.793 39.000 0.139 0.000 1.677 528 F HN 0.302 nan 8.300 nan 0.000 0.649 529 K N 3.990 124.318 120.400 -0.120 0.000 2.530 529 K HA 0.202 4.522 4.320 -0.000 0.000 0.230 529 K C -0.098 176.408 176.600 -0.157 0.000 1.002 529 K CA -0.401 55.811 56.287 -0.124 0.000 1.014 529 K CB 0.578 33.060 32.500 -0.030 0.000 1.286 529 K HN 0.507 nan 8.250 nan 0.000 0.480 530 T N 0.366 114.784 114.554 -0.226 0.000 2.868 530 T HA 0.155 4.504 4.350 -0.000 0.000 0.292 530 T C 0.338 175.025 174.700 -0.021 0.000 1.028 530 T CA -0.578 61.451 62.100 -0.117 0.000 1.059 530 T CB 0.818 69.683 68.868 -0.004 0.000 0.991 530 T HN 0.350 nan 8.240 nan 0.000 0.531 531 D N 0.769 121.173 120.400 0.008 0.000 2.346 531 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 531 D C 0.119 176.443 176.300 0.040 0.000 1.259 531 D CA -0.372 53.637 54.000 0.015 0.000 0.898 531 D CB 0.290 41.098 40.800 0.013 0.000 1.178 531 D HN 0.446 nan 8.370 nan 0.000 0.457 532 V N 1.820 121.746 119.914 0.020 0.000 2.485 532 V HA 0.056 4.176 4.120 -0.000 0.000 0.287 532 V C 0.381 176.496 176.094 0.035 0.000 1.022 532 V CA 0.055 62.377 62.300 0.037 0.000 1.067 532 V CB -0.249 31.584 31.823 0.017 0.000 0.967 532 V HN 0.202 nan 8.190 nan 0.000 0.479 533 L N 5.173 126.441 121.223 0.074 0.000 2.325 533 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 533 L C 0.144 176.977 176.870 -0.062 0.000 1.023 533 L CA -0.254 54.583 54.840 -0.004 0.000 0.811 533 L CB 1.891 44.048 42.059 0.163 0.000 1.249 533 L HN 0.530 nan 8.230 nan 0.000 0.431 534 T N 1.993 116.372 114.554 -0.290 0.000 2.861 534 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 534 T C -0.849 173.549 174.700 -0.503 0.000 1.003 534 T CA -0.382 61.591 62.100 -0.212 0.000 0.977 534 T CB 1.250 70.057 68.868 -0.101 0.000 0.996 534 T HN 0.155 nan 8.240 nan 0.000 0.448 535 F N 0.418 120.426 119.950 0.097 0.000 2.629 535 F HA 0.725 5.252 4.527 -0.000 0.000 0.316 535 F C 0.357 176.170 175.800 0.021 0.000 1.081 535 F CA -0.860 57.182 58.000 0.071 0.000 0.954 535 F CB 2.446 41.503 39.000 0.094 0.000 1.337 535 F HN 0.350 nan 8.300 nan 0.000 0.474 536 T N 0.903 115.591 114.554 0.224 0.000 2.912 536 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 536 T C -1.761 173.021 174.700 0.137 0.000 1.052 536 T CA -0.762 61.376 62.100 0.063 0.000 0.996 536 T CB 1.667 70.564 68.868 0.049 0.000 1.070 536 T HN 0.537 nan 8.240 nan 0.000 0.465 537 Y N -0.964 119.378 120.300 0.070 0.000 2.625 537 Y HA 0.763 5.313 4.550 -0.000 0.000 0.338 537 Y C -1.020 174.984 175.900 0.173 0.000 1.123 537 Y CA -1.708 56.456 58.100 0.106 0.000 1.046 537 Y CB 0.202 38.594 38.460 -0.112 0.000 1.299 537 Y HN 0.337 nan 8.280 nan 0.000 0.464 538 V N 2.714 122.975 119.914 0.578 0.000 2.521 538 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 538 V C 0.971 177.310 176.094 0.408 0.000 1.034 538 V CA 0.348 62.857 62.300 0.349 0.000 1.045 538 V CB 0.293 32.225 31.823 0.182 0.000 0.974 538 V HN 1.038 nan 8.190 nan 0.000 0.480 539 G N 3.177 112.102 108.800 0.208 0.000 2.503 539 G HA2 0.375 4.335 3.960 -0.000 0.000 0.257 539 G HA3 0.375 4.335 3.960 -0.000 0.000 0.257 539 G C -0.148 174.828 174.900 0.127 0.000 1.214 539 G CA -0.251 44.949 45.100 0.167 0.000 0.839 539 G HN 0.775 nan 8.290 nan 0.000 0.559 540 E N 0.383 120.632 120.200 0.082 0.000 2.390 540 E HA 0.050 4.400 4.350 -0.000 0.000 0.261 540 E C 0.299 176.936 176.600 0.061 0.000 1.076 540 E CA -0.337 56.101 56.400 0.064 0.000 0.905 540 E CB 0.384 30.077 29.700 -0.011 0.000 0.984 540 E HN 0.392 nan 8.360 nan 0.000 0.427 541 N N 3.004 121.746 118.700 0.070 0.000 2.529 541 N HA 0.046 4.786 4.740 -0.000 0.000 0.278 541 N C -0.112 175.443 175.510 0.074 0.000 1.146 541 N CA -0.374 52.712 53.050 0.061 0.000 0.980 541 N CB 1.067 39.585 38.487 0.051 0.000 1.124 541 N HN 0.505 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.841 119.800 0.069 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 542 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481