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_R DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.568 177.584 -0.027 0.000 1.274 361 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 361 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 362 P HA 0.797 nan 4.420 nan 0.000 0.280 362 P C -0.900 176.371 177.300 -0.048 0.000 1.272 362 P CA -0.480 62.594 63.100 -0.043 0.000 0.819 362 P CB 1.421 33.096 31.700 -0.042 0.000 1.122 363 I N -0.770 119.758 120.570 -0.070 0.000 2.753 363 I HA 0.210 4.380 4.170 0.000 0.000 0.291 363 I C -1.744 174.275 176.117 -0.164 0.000 1.425 363 I CA -0.162 61.079 61.300 -0.098 0.000 1.039 363 I CB 2.226 40.185 38.000 -0.070 0.000 1.349 363 I HN 0.305 nan 8.210 nan 0.000 0.430 364 T N 7.723 122.133 114.554 -0.240 0.000 2.812 364 T HA 0.602 4.952 4.350 0.000 0.000 0.282 364 T C -0.363 174.054 174.700 -0.472 0.000 0.990 364 T CA -0.369 61.531 62.100 -0.334 0.000 0.960 364 T CB 1.308 69.932 68.868 -0.407 0.000 0.948 364 T HN 0.343 nan 8.240 nan 0.000 0.438 365 L N 4.801 125.731 121.223 -0.487 0.000 2.322 365 L HA 0.808 5.148 4.340 0.000 0.000 0.279 365 L C -0.577 175.883 176.870 -0.684 0.000 1.036 365 L CA -0.852 53.544 54.840 -0.739 0.000 0.807 365 L CB 1.189 42.814 42.059 -0.723 0.000 1.226 365 L HN 0.695 nan 8.230 nan 0.000 0.433 366 W N 1.011 121.559 121.300 -1.254 0.000 2.937 366 W HA 0.314 4.974 4.660 0.000 0.000 0.360 366 W C 0.184 176.272 176.519 -0.719 0.000 1.215 366 W CA -0.655 56.140 57.345 -0.917 0.000 1.183 366 W CB 0.446 29.599 29.460 -0.512 0.000 1.458 366 W HN 0.476 nan 8.180 nan 0.000 0.574 367 T N -0.479 113.886 114.554 -0.314 0.000 3.088 367 T HA 0.432 4.782 4.350 0.000 0.000 0.259 367 T C 1.043 175.328 174.700 -0.693 0.000 1.122 367 T CA 1.180 63.127 62.100 -0.254 0.000 1.095 367 T CB -0.629 68.151 68.868 -0.146 0.000 0.930 367 T HN 2.040 nan 8.240 nan 0.000 0.508 368 G N 2.258 110.072 108.800 -1.643 0.000 2.756 368 G HA2 0.012 3.972 3.960 0.000 0.000 0.678 368 G HA3 0.012 3.972 3.960 0.000 0.000 0.678 368 G C -3.052 171.310 174.900 -0.895 0.000 1.349 368 G CA -0.633 43.362 45.100 -1.841 0.000 0.847 368 G HN 0.448 nan 8.290 nan 0.000 0.548 369 P HA 0.444 nan 4.420 nan 0.000 0.276 369 P C 0.839 178.071 177.300 -0.114 0.000 1.252 369 P CA 1.297 64.310 63.100 -0.146 0.000 0.802 369 P CB 0.611 32.258 31.700 -0.088 0.000 1.035 370 G N 1.027 109.786 108.800 -0.069 0.000 2.386 370 G HA2 -0.153 3.807 3.960 0.000 0.000 0.295 370 G HA3 -0.153 3.807 3.960 0.000 0.000 0.295 370 G C -1.929 172.942 174.900 -0.048 0.000 0.979 370 G CA -0.489 44.575 45.100 -0.059 0.000 1.193 370 G HN 0.558 nan 8.290 nan 0.000 0.508 371 P HA 0.358 nan 4.420 nan 0.000 0.272 371 P C 0.610 177.895 177.300 -0.025 0.000 1.223 371 P CA -0.178 62.907 63.100 -0.025 0.000 0.784 371 P CB 0.929 32.639 31.700 0.017 0.000 0.923 372 S N 1.193 116.877 115.700 -0.027 0.000 2.608 372 S HA 0.226 4.696 4.470 0.000 0.000 0.261 372 S C 0.910 175.488 174.600 -0.036 0.000 1.314 372 S CA -0.706 57.477 58.200 -0.027 0.000 0.992 372 S CB -0.015 63.175 63.200 -0.017 0.000 0.935 372 S HN 0.335 nan 8.310 nan 0.000 0.564 373 I N 2.974 123.508 120.570 -0.059 0.000 2.577 373 I HA -0.007 4.163 4.170 0.000 0.000 0.299 373 I C 0.590 176.616 176.117 -0.151 0.000 1.157 373 I CA -0.186 61.053 61.300 -0.101 0.000 1.418 373 I CB -0.798 37.124 38.000 -0.130 0.000 1.467 373 I HN 0.605 nan 8.210 nan 0.000 0.624 374 N N 3.662 122.304 118.700 -0.096 0.000 2.184 374 N HA 0.097 4.837 4.740 0.000 0.000 0.206 374 N C 0.338 175.830 175.510 -0.031 0.000 1.151 374 N CA -0.200 52.820 53.050 -0.051 0.000 0.878 374 N CB 0.789 39.286 38.487 0.017 0.000 1.014 374 N HN 0.425 nan 8.380 nan 0.000 0.512 375 G N 0.140 108.881 108.800 -0.099 0.000 2.533 375 G HA2 0.539 4.499 3.960 0.000 0.000 0.310 375 G HA3 0.539 4.499 3.960 0.000 0.000 0.310 375 G C -1.463 173.353 174.900 -0.139 0.000 1.266 375 G CA -0.523 44.574 45.100 -0.005 0.000 0.967 375 G HN 0.089 nan 8.290 nan 0.000 0.493 376 F N 2.006 121.929 119.950 -0.045 0.000 2.404 376 F HA 0.552 5.079 4.527 0.000 0.000 0.345 376 F C 0.630 176.350 175.800 -0.132 0.000 1.110 376 F CA -0.375 57.571 58.000 -0.089 0.000 1.130 376 F CB 1.681 40.646 39.000 -0.058 0.000 1.129 376 F HN 0.153 nan 8.300 nan 0.000 0.500 377 I N 3.752 124.285 120.570 -0.062 0.000 2.498 377 I HA 0.226 4.396 4.170 0.000 0.000 0.290 377 I C -0.497 175.586 176.117 -0.057 0.000 1.032 377 I CA -1.088 60.118 61.300 -0.156 0.000 1.073 377 I CB 1.633 39.316 38.000 -0.528 0.000 1.251 377 I HN 0.531 nan 8.210 nan 0.000 0.426 378 N N 5.222 123.914 118.700 -0.015 0.000 2.698 378 N HA -0.235 4.505 4.740 0.000 0.000 0.258 378 N C -0.142 175.394 175.510 0.043 0.000 0.978 378 N CA 1.213 54.270 53.050 0.012 0.000 0.777 378 N CB -0.847 37.643 38.487 0.005 0.000 0.907 378 N HN 0.785 nan 8.380 nan 0.000 0.543 379 D N -3.219 117.228 120.400 0.078 0.000 2.978 379 D HA -0.152 4.488 4.640 0.000 0.000 0.205 379 D C -0.355 176.127 176.300 0.304 0.000 1.093 379 D CA 1.805 55.870 54.000 0.109 0.000 1.006 379 D CB -1.164 39.652 40.800 0.026 0.000 1.116 379 D HN 0.489 nan 8.370 nan 0.000 0.419 380 T N 1.427 116.131 114.554 0.250 0.000 2.797 380 T HA 0.473 4.823 4.350 0.000 0.000 0.279 380 T C -2.601 172.023 174.700 -0.126 0.000 0.991 380 T CA -1.264 60.914 62.100 0.130 0.000 0.979 380 T CB 2.708 71.589 68.868 0.021 0.000 0.943 380 T HN -0.164 nan 8.240 nan 0.000 0.444 381 P HA 0.196 nan 4.420 nan 0.000 0.275 381 P C 0.616 177.668 177.300 -0.414 0.000 1.276 381 P CA -0.243 62.336 63.100 -0.868 0.000 0.782 381 P CB 0.680 31.789 31.700 -0.985 0.000 0.851 382 V N 1.777 121.465 119.914 -0.377 0.000 3.480 382 V HA 0.309 4.429 4.120 0.000 0.000 0.263 382 V C 0.559 176.529 176.094 -0.207 0.000 1.442 382 V CA 0.350 62.479 62.300 -0.284 0.000 1.053 382 V CB 0.088 31.650 31.823 -0.436 0.000 0.846 382 V HN 0.152 nan 8.190 nan 0.000 0.440 383 I N 1.926 122.380 120.570 -0.193 0.000 2.441 383 I HA 0.524 4.694 4.170 0.000 0.000 0.295 383 I C 0.008 176.144 176.117 0.031 0.000 0.994 383 I CA -0.401 60.898 61.300 -0.003 0.000 1.144 383 I CB 1.647 39.710 38.000 0.104 0.000 1.314 383 I HN 0.186 nan 8.210 nan 0.000 0.445 384 R N 4.637 125.182 120.500 0.075 0.000 2.230 384 R HA 0.412 4.752 4.340 0.000 0.000 0.337 384 R C -1.181 175.150 176.300 0.053 0.000 1.063 384 R CA -0.292 55.831 56.100 0.038 0.000 0.935 384 R CB 0.412 30.725 30.300 0.021 0.000 1.121 384 R HN 0.656 nan 8.270 nan 0.000 0.486 385 C N 5.348 124.663 119.300 0.024 0.000 2.255 385 C HA 0.297 4.757 4.460 0.000 0.000 0.326 385 C C -0.122 174.777 174.990 -0.152 0.000 1.258 385 C CA -1.057 57.887 59.018 -0.122 0.000 1.676 385 C CB -0.569 27.168 27.740 -0.006 0.000 2.314 385 C HN 0.685 nan 8.230 nan 0.000 0.509 386 F N 4.937 124.654 119.950 -0.390 0.000 2.404 386 F HA 0.730 5.257 4.527 0.000 0.000 0.358 386 F C -0.316 175.331 175.800 -0.255 0.000 1.120 386 F CA -0.586 57.261 58.000 -0.255 0.000 1.144 386 F CB 0.151 39.023 39.000 -0.212 0.000 1.133 386 F HN 0.491 nan 8.300 nan 0.000 0.495 387 I N 6.699 126.888 120.570 -0.635 0.000 2.533 387 I HA 0.320 4.490 4.170 0.000 0.000 0.290 387 I C -1.327 174.656 176.117 -0.223 0.000 1.056 387 I CA -0.739 60.402 61.300 -0.266 0.000 1.057 387 I CB 1.970 40.024 38.000 0.091 0.000 1.240 387 I HN 0.613 nan 8.210 nan 0.000 0.423 388 C N 7.749 127.004 119.300 -0.076 0.000 2.432 388 C HA 0.582 5.042 4.460 0.000 0.000 0.334 388 C C -0.808 174.241 174.990 0.099 0.000 1.155 388 C CA -0.472 58.549 59.018 0.005 0.000 1.335 388 C CB 0.332 28.083 27.740 0.018 0.000 1.964 388 C HN 0.726 nan 8.230 nan 0.000 0.444 389 L N 6.311 127.582 121.223 0.080 0.000 2.283 389 L HA 0.393 4.733 4.340 0.000 0.000 0.281 389 L C 0.186 177.008 176.870 -0.080 0.000 1.033 389 L CA 0.221 55.095 54.840 0.056 0.000 0.848 389 L CB 1.423 43.572 42.059 0.150 0.000 1.226 389 L HN 0.656 nan 8.230 nan 0.000 0.429 390 T N 2.342 116.842 114.554 -0.089 0.000 2.758 390 T HA 0.365 4.715 4.350 0.000 0.000 0.285 390 T C -0.128 174.500 174.700 -0.121 0.000 0.981 390 T CA -0.505 61.522 62.100 -0.121 0.000 0.965 390 T CB 1.327 70.135 68.868 -0.101 0.000 0.927 390 T HN 0.333 nan 8.240 nan 0.000 0.448 391 R N 3.349 123.778 120.500 -0.117 0.000 2.255 391 R HA 0.395 4.735 4.340 0.000 0.000 0.326 391 R C -0.344 175.913 176.300 -0.072 0.000 0.986 391 R CA -0.195 55.845 56.100 -0.099 0.000 0.847 391 R CB 0.282 30.531 30.300 -0.085 0.000 1.111 391 R HN 0.537 nan 8.270 nan 0.000 0.452 392 D N 1.247 121.610 120.400 -0.061 0.000 2.540 392 D HA 0.059 4.699 4.640 0.000 0.000 0.229 392 D C 0.953 177.234 176.300 -0.032 0.000 1.258 392 D CA 0.548 54.522 54.000 -0.042 0.000 1.158 392 D CB 0.312 41.090 40.800 -0.036 0.000 1.178 392 D HN 0.561 nan 8.370 nan 0.000 0.541 393 S N 0.045 115.731 115.700 -0.024 0.000 2.355 393 S HA -0.164 4.306 4.470 0.000 0.000 0.222 393 S C 1.434 176.029 174.600 -0.009 0.000 1.031 393 S CA 1.728 59.919 58.200 -0.015 0.000 0.993 393 S CB -0.044 63.149 63.200 -0.012 0.000 0.859 393 S HN 0.360 nan 8.310 nan 0.000 0.453 394 N N -0.660 118.034 118.700 -0.009 0.000 2.297 394 N HA 0.317 5.057 4.740 0.000 0.000 0.247 394 N C -0.278 175.233 175.510 0.001 0.000 1.138 394 N CA -0.073 52.978 53.050 0.003 0.000 0.813 394 N CB 0.222 38.715 38.487 0.009 0.000 1.496 394 N HN 0.303 nan 8.380 nan 0.000 0.480 395 L N 1.299 122.510 121.223 -0.021 0.000 2.360 395 L HA 0.544 4.884 4.340 0.000 0.000 0.271 395 L C -0.412 176.376 176.870 -0.136 0.000 1.057 395 L CA -1.104 53.705 54.840 -0.051 0.000 0.803 395 L CB 1.950 43.987 42.059 -0.037 0.000 1.207 395 L HN -0.209 nan 8.230 nan 0.000 0.445 396 V N 0.579 120.313 119.914 -0.301 0.000 2.427 396 V HA 0.314 4.434 4.120 0.000 0.000 0.286 396 V C 0.031 175.866 176.094 -0.431 0.000 1.034 396 V CA -0.477 61.559 62.300 -0.441 0.000 0.893 396 V CB 1.632 32.991 31.823 -0.774 0.000 0.982 396 V HN 0.760 nan 8.190 nan 0.000 0.452 397 T N 4.413 118.834 114.554 -0.223 0.000 2.749 397 T HA 0.438 4.788 4.350 0.000 0.000 0.287 397 T C -0.164 174.515 174.700 -0.035 0.000 0.970 397 T CA -0.337 61.699 62.100 -0.107 0.000 0.980 397 T CB 1.309 70.150 68.868 -0.044 0.000 0.924 397 T HN 0.353 nan 8.240 nan 0.000 0.456 398 V N 5.127 125.086 119.914 0.074 0.000 2.385 398 V HA 0.329 4.449 4.120 0.000 0.000 0.269 398 V C 0.473 176.712 176.094 0.241 0.000 1.043 398 V CA -0.794 61.654 62.300 0.246 0.000 0.906 398 V CB 0.648 32.750 31.823 0.466 0.000 0.995 398 V HN 0.813 nan 8.190 nan 0.000 0.467 399 N N 3.925 122.750 118.700 0.207 0.000 2.443 399 N HA 0.712 5.452 4.740 0.000 0.000 0.269 399 N C -0.887 174.764 175.510 0.235 0.000 0.985 399 N CA -0.074 53.092 53.050 0.194 0.000 0.921 399 N CB 2.089 40.680 38.487 0.174 0.000 1.195 399 N HN 0.787 nan 8.380 nan 0.000 0.492 400 A N 1.973 124.921 122.820 0.213 0.000 2.587 400 A HA 0.744 5.064 4.320 0.000 0.000 0.293 400 A C -1.077 176.515 177.584 0.014 0.000 1.087 400 A CA -0.554 51.528 52.037 0.075 0.000 0.692 400 A CB 1.353 20.297 19.000 -0.094 0.000 1.291 400 A HN 0.695 nan 8.150 nan 0.000 0.407 401 S N -0.341 115.213 115.700 -0.242 0.000 2.570 401 S HA 0.897 5.367 4.470 0.000 0.000 0.270 401 S C -1.248 173.033 174.600 -0.532 0.000 1.149 401 S CA -0.649 57.441 58.200 -0.183 0.000 0.837 401 S CB 1.043 64.206 63.200 -0.062 0.000 1.124 401 S HN 0.837 nan 8.310 nan 0.000 0.465 402 F N 0.003 119.936 119.950 -0.029 0.000 2.578 402 F HA 0.722 5.249 4.527 0.000 0.000 0.311 402 F C -0.761 174.922 175.800 -0.195 0.000 1.094 402 F CA -0.952 57.003 58.000 -0.075 0.000 0.923 402 F CB 2.527 41.487 39.000 -0.068 0.000 1.230 402 F HN 0.506 nan 8.300 nan 0.000 0.450 403 V N 1.791 121.745 119.914 0.066 0.000 2.525 403 V HA 0.663 4.783 4.120 0.000 0.000 0.299 403 V C 0.164 176.357 176.094 0.165 0.000 1.034 403 V CA -0.922 61.395 62.300 0.029 0.000 0.863 403 V CB 1.615 33.445 31.823 0.012 0.000 0.999 403 V HN 0.949 nan 8.190 nan 0.000 0.423 404 G N 3.120 112.118 108.800 0.331 0.000 2.467 404 G HA2 0.585 4.545 3.960 0.000 0.000 0.257 404 G HA3 0.585 4.545 3.960 0.000 0.000 0.257 404 G C -0.574 174.448 174.900 0.203 0.000 1.227 404 G CA -0.077 45.269 45.100 0.409 0.000 0.835 404 G HN 0.572 nan 8.290 nan 0.000 0.556 405 E N -0.407 119.877 120.200 0.140 0.000 2.392 405 E HA 0.587 4.937 4.350 0.000 0.000 0.269 405 E C 0.800 177.446 176.600 0.076 0.000 0.924 405 E CA 0.244 56.689 56.400 0.076 0.000 0.784 405 E CB 1.886 31.600 29.700 0.024 0.000 1.292 405 E HN 0.979 nan 8.360 nan 0.000 0.447 406 G N 1.171 109.996 108.800 0.042 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 0.944 175.861 174.900 0.029 0.000 1.195 406 G CA 0.676 45.794 45.100 0.030 0.000 0.989 406 G HN 0.700 nan 8.290 nan 0.000 0.551 407 G N -1.290 107.526 108.800 0.027 0.000 2.470 407 G HA2 0.094 4.054 3.960 0.000 0.000 0.220 407 G HA3 0.094 4.054 3.960 0.000 0.000 0.220 407 G C 1.324 176.116 174.900 -0.179 0.000 1.121 407 G CA 1.565 46.624 45.100 -0.068 0.000 0.766 407 G HN 0.637 nan 8.290 nan 0.000 0.553 408 Y N -0.594 119.638 120.300 -0.115 0.000 2.470 408 Y HA 0.298 4.848 4.550 0.000 0.000 0.284 408 Y C 2.494 178.385 175.900 -0.015 0.000 1.188 408 Y CA -0.333 57.682 58.100 -0.141 0.000 1.269 408 Y CB 0.255 38.591 38.460 -0.208 0.000 1.094 408 Y HN 0.065 nan 8.280 nan 0.000 0.518 409 R N 0.441 121.003 120.500 0.103 0.000 2.066 409 R HA -0.028 4.312 4.340 0.000 0.000 0.232 409 R C 0.150 176.525 176.300 0.124 0.000 1.131 409 R CA 1.071 57.243 56.100 0.120 0.000 0.955 409 R CB 0.081 30.421 30.300 0.066 0.000 0.851 409 R HN 0.156 nan 8.270 nan 0.000 0.432 410 I N 2.134 122.733 120.570 0.047 0.000 2.404 410 I HA 0.199 4.369 4.170 0.000 0.000 0.293 410 I C -0.451 175.645 176.117 -0.035 0.000 0.992 410 I CA -0.986 60.338 61.300 0.041 0.000 1.149 410 I CB 1.954 39.960 38.000 0.010 0.000 1.315 410 I HN -0.060 nan 8.210 nan 0.000 0.446 411 V N 2.908 122.829 119.914 0.012 0.000 2.667 411 V HA 0.735 4.855 4.120 0.000 0.000 0.308 411 V C 0.033 176.124 176.094 -0.006 0.000 1.048 411 V CA -0.520 61.726 62.300 -0.090 0.000 0.928 411 V CB 1.473 33.234 31.823 -0.102 0.000 1.004 411 V HN 0.811 nan 8.190 nan 0.000 0.444 412 S N 2.539 118.198 115.700 -0.069 0.000 2.704 412 S HA 0.686 5.156 4.470 0.000 0.000 0.305 412 S C -1.975 172.648 174.600 0.037 0.000 1.107 412 S CA -1.589 56.606 58.200 -0.008 0.000 0.993 412 S CB 1.818 64.993 63.200 -0.042 0.000 1.110 412 S HN 0.556 nan 8.310 nan 0.000 0.534 413 P HA -0.038 nan 4.420 nan 0.000 0.219 413 P C 1.210 178.558 177.300 0.080 0.000 1.146 413 P CA 1.505 64.669 63.100 0.106 0.000 0.808 413 P CB -0.329 31.414 31.700 0.072 0.000 0.779 414 T N -5.014 109.548 114.554 0.012 0.000 3.129 414 T HA 0.044 4.394 4.350 0.000 0.000 0.251 414 T C 0.829 175.486 174.700 -0.072 0.000 1.117 414 T CA -0.267 61.826 62.100 -0.012 0.000 1.034 414 T CB -0.710 68.141 68.868 -0.028 0.000 0.968 414 T HN -0.035 nan 8.240 nan 0.000 0.526 415 Q N 3.542 123.247 119.800 -0.158 0.000 2.263 415 Q HA 0.174 4.514 4.340 0.000 0.000 0.289 415 Q C 0.150 175.983 176.000 -0.279 0.000 1.061 415 Q CA -0.131 55.441 55.803 -0.385 0.000 0.927 415 Q CB 0.373 28.581 28.738 -0.884 0.000 1.154 415 Q HN 0.547 nan 8.270 nan 0.000 0.378 416 S N 4.194 119.791 115.700 -0.171 0.000 2.584 416 S HA 0.284 4.754 4.470 0.000 0.000 0.273 416 S C -0.091 174.572 174.600 0.106 0.000 1.311 416 S CA -0.967 57.232 58.200 -0.000 0.000 1.034 416 S CB 0.992 64.206 63.200 0.024 0.000 0.939 416 S HN 0.763 nan 8.310 nan 0.000 0.513 417 Q N 1.570 121.504 119.800 0.223 0.000 2.474 417 Q HA 0.342 4.682 4.340 0.000 0.000 0.256 417 Q C -0.547 175.657 176.000 0.340 0.000 1.048 417 Q CA -0.132 55.853 55.803 0.304 0.000 0.922 417 Q CB -0.162 28.696 28.738 0.201 0.000 1.288 417 Q HN 0.916 nan 8.270 nan 0.000 0.484 418 F N -2.702 117.400 119.950 0.252 0.000 2.693 418 F HA 0.644 5.171 4.527 0.000 0.000 0.309 418 F C -1.390 174.537 175.800 0.212 0.000 1.129 418 F CA -1.062 57.049 58.000 0.185 0.000 0.948 418 F CB 1.230 40.316 39.000 0.143 0.000 1.315 418 F HN 0.383 nan 8.300 nan 0.000 0.447 419 S N 2.034 117.948 115.700 0.357 0.000 2.454 419 S HA 0.684 5.154 4.470 0.000 0.000 0.306 419 S C -0.860 173.937 174.600 0.329 0.000 1.100 419 S CA -0.725 57.613 58.200 0.230 0.000 1.087 419 S CB 1.213 64.477 63.200 0.106 0.000 1.019 419 S HN 0.598 nan 8.310 nan 0.000 0.480 420 L N 4.760 126.188 121.223 0.342 0.000 2.283 420 L HA 0.508 4.848 4.340 0.000 0.000 0.281 420 L C -0.716 176.293 176.870 0.232 0.000 1.033 420 L CA -0.299 54.742 54.840 0.335 0.000 0.848 420 L CB 0.456 42.803 42.059 0.480 0.000 1.226 420 L HN 0.502 nan 8.230 nan 0.000 0.429 421 I N 3.713 124.356 120.570 0.121 0.000 2.331 421 I HA 0.320 4.490 4.170 0.000 0.000 0.292 421 I C 0.092 176.194 176.117 -0.026 0.000 0.998 421 I CA -0.297 61.020 61.300 0.028 0.000 1.267 421 I CB 1.533 39.526 38.000 -0.012 0.000 1.386 421 I HN 0.513 nan 8.210 nan 0.000 0.476 422 M N 6.087 125.636 119.600 -0.084 0.000 2.157 422 M HA 0.342 4.822 4.480 0.000 0.000 0.354 422 M C -0.511 175.551 176.300 -0.395 0.000 1.170 422 M CA -0.234 54.878 55.300 -0.313 0.000 1.060 422 M CB 0.896 33.265 32.600 -0.385 0.000 1.615 422 M HN 0.474 nan 8.290 nan 0.000 0.460 423 E N 3.193 123.115 120.200 -0.464 0.000 2.151 423 E HA 0.519 4.869 4.350 0.000 0.000 0.275 423 E C -1.486 174.851 176.600 -0.438 0.000 0.936 423 E CA -0.360 55.855 56.400 -0.308 0.000 0.777 423 E CB 1.597 31.202 29.700 -0.158 0.000 1.108 423 E HN 0.389 nan 8.360 nan 0.000 0.401 424 F N 1.785 121.781 119.950 0.077 0.000 2.508 424 F HA 0.182 4.709 4.527 0.000 0.000 0.325 424 F C 0.692 176.597 175.800 0.175 0.000 1.090 424 F CA -1.142 56.949 58.000 0.151 0.000 0.945 424 F CB 1.165 40.290 39.000 0.209 0.000 1.156 424 F HN 0.408 nan 8.300 nan 0.000 0.463 425 D N 0.807 121.432 120.400 0.375 0.000 2.414 425 D HA 0.010 4.650 4.640 0.000 0.000 0.259 425 D C 1.038 177.478 176.300 0.235 0.000 1.269 425 D CA -0.388 53.757 54.000 0.242 0.000 1.028 425 D CB 0.340 41.283 40.800 0.239 0.000 1.093 425 D HN 0.592 nan 8.370 nan 0.000 0.545 426 Q N -0.430 119.331 119.800 -0.065 0.000 2.437 426 Q HA -0.098 4.242 4.340 0.000 0.000 0.210 426 Q C 0.481 176.312 176.000 -0.281 0.000 0.972 426 Q CA 1.037 56.696 55.803 -0.239 0.000 0.903 426 Q CB -0.498 27.921 28.738 -0.530 0.000 0.967 426 Q HN 0.556 nan 8.270 nan 0.000 0.486 427 F N 0.120 120.230 119.950 0.266 0.000 2.647 427 F HA 0.489 5.016 4.527 0.000 0.000 0.300 427 F C 1.372 177.323 175.800 0.252 0.000 1.106 427 F CA -0.058 58.075 58.000 0.221 0.000 1.313 427 F CB 0.625 39.717 39.000 0.152 0.000 1.007 427 F HN 0.178 nan 8.300 nan 0.000 0.536 428 G N 0.482 109.512 108.800 0.384 0.000 2.148 428 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 428 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 428 G C 0.098 175.346 174.900 0.581 0.000 0.981 428 G CA -0.341 44.946 45.100 0.312 0.000 0.670 428 G HN 0.414 nan 8.290 nan 0.000 0.528 429 Q N -0.430 119.747 119.800 0.628 0.000 2.274 429 Q HA 0.575 4.915 4.340 0.000 0.000 0.256 429 Q C 0.236 176.617 176.000 0.635 0.000 0.927 429 Q CA -0.903 55.309 55.803 0.681 0.000 0.939 429 Q CB 2.065 31.084 28.738 0.467 0.000 1.201 429 Q HN 0.323 nan 8.270 nan 0.000 0.426 430 L N 3.216 124.815 121.223 0.627 0.000 2.499 430 L HA 0.089 4.429 4.340 0.000 0.000 0.273 430 L C -0.403 176.502 176.870 0.059 0.000 1.195 430 L CA 0.950 55.865 54.840 0.125 0.000 0.882 430 L CB 0.272 42.230 42.059 -0.168 0.000 1.133 430 L HN 0.636 nan 8.230 nan 0.000 0.483 431 M N 2.918 122.475 119.600 -0.071 0.000 2.267 431 M HA 0.205 4.685 4.480 0.000 0.000 0.303 431 M C 1.416 177.677 176.300 -0.064 0.000 1.164 431 M CA 0.045 55.332 55.300 -0.022 0.000 1.060 431 M CB 1.309 33.894 32.600 -0.025 0.000 1.455 431 M HN 0.762 nan 8.290 nan 0.000 0.483 432 S N -1.744 113.936 115.700 -0.035 0.000 2.562 432 S HA -0.048 4.422 4.470 0.000 0.000 0.221 432 S C 1.316 175.862 174.600 -0.090 0.000 0.975 432 S CA 0.797 58.966 58.200 -0.051 0.000 0.918 432 S CB -0.772 62.411 63.200 -0.028 0.000 0.772 432 S HN 0.877 nan 8.310 nan 0.000 0.531 433 T N -1.765 112.735 114.554 -0.090 0.000 3.057 433 T HA 0.366 4.716 4.350 0.000 0.000 0.254 433 T C 1.128 175.765 174.700 -0.106 0.000 1.094 433 T CA 0.243 62.285 62.100 -0.096 0.000 1.088 433 T CB -0.375 68.451 68.868 -0.069 0.000 0.934 433 T HN 0.409 nan 8.240 nan 0.000 0.497 434 G N 1.085 109.814 108.800 -0.118 0.000 2.621 434 G HA2 0.298 4.258 3.960 0.000 0.000 0.271 434 G HA3 0.298 4.258 3.960 0.000 0.000 0.271 434 G C 0.405 175.271 174.900 -0.056 0.000 1.236 434 G CA -0.612 44.429 45.100 -0.098 0.000 0.958 434 G HN 0.259 nan 8.290 nan 0.000 0.512 435 N N -1.174 117.531 118.700 0.010 0.000 2.244 435 N HA -0.029 4.711 4.740 0.000 0.000 0.183 435 N C 0.459 176.071 175.510 0.171 0.000 1.016 435 N CA 0.794 53.909 53.050 0.108 0.000 0.866 435 N CB 0.001 38.575 38.487 0.145 0.000 0.980 435 N HN 0.378 nan 8.380 nan 0.000 0.430 436 I N 0.818 121.432 120.570 0.073 0.000 2.378 436 I HA 0.295 4.465 4.170 0.000 0.000 0.291 436 I C -0.761 175.292 176.117 -0.108 0.000 0.992 436 I CA -0.865 60.452 61.300 0.027 0.000 1.154 436 I CB 1.483 39.479 38.000 -0.007 0.000 1.315 436 I HN 0.170 nan 8.210 nan 0.000 0.448 437 N N 1.757 120.414 118.700 -0.071 0.000 3.039 437 N HA 0.216 4.956 4.740 0.000 0.000 0.257 437 N C 0.330 175.807 175.510 -0.055 0.000 1.497 437 N CA -0.626 52.353 53.050 -0.118 0.000 0.861 437 N CB 0.912 39.347 38.487 -0.087 0.000 1.479 437 N HN 0.344 nan 8.380 nan 0.000 0.547 438 S N -2.039 113.643 115.700 -0.029 0.000 2.537 438 S HA -0.176 4.294 4.470 0.000 0.000 0.240 438 S C 1.371 176.027 174.600 0.093 0.000 0.981 438 S CA 1.292 59.533 58.200 0.068 0.000 0.948 438 S CB -1.427 61.829 63.200 0.093 0.000 0.759 438 S HN 0.824 nan 8.310 nan 0.000 0.531 439 T N -0.368 114.228 114.554 0.070 0.000 3.072 439 T HA 0.070 4.420 4.350 0.000 0.000 0.266 439 T C 0.923 175.693 174.700 0.117 0.000 1.127 439 T CA 0.762 62.915 62.100 0.088 0.000 1.107 439 T CB -0.806 68.109 68.868 0.078 0.000 0.910 439 T HN 0.657 nan 8.240 nan 0.000 0.513 440 T N -0.647 113.983 114.554 0.126 0.000 2.949 440 T HA 0.473 4.823 4.350 0.000 0.000 0.287 440 T C -0.236 174.556 174.700 0.153 0.000 1.034 440 T CA -0.702 61.471 62.100 0.121 0.000 1.018 440 T CB 1.313 70.244 68.868 0.104 0.000 1.135 440 T HN 0.030 nan 8.240 nan 0.000 0.532 441 T N 3.272 117.899 114.554 0.122 0.000 2.792 441 T HA 0.212 4.562 4.350 0.000 0.000 0.286 441 T C -0.806 174.029 174.700 0.225 0.000 0.970 441 T CA 0.012 62.188 62.100 0.125 0.000 1.187 441 T CB -0.633 68.254 68.868 0.032 0.000 0.915 441 T HN 0.561 nan 8.240 nan 0.000 0.529 442 W N 2.351 123.665 121.300 0.023 0.000 3.573 442 W HA 0.505 5.165 4.660 0.000 0.000 0.306 442 W C -0.413 176.153 176.519 0.079 0.000 1.227 442 W CA -0.579 56.784 57.345 0.030 0.000 1.212 442 W CB 1.717 31.216 29.460 0.064 0.000 1.331 442 W HN 0.950 nan 8.180 nan 0.000 0.524 443 G N 2.412 110.794 108.800 -0.697 0.000 2.335 443 G HA2 0.131 4.091 3.960 0.000 0.000 0.291 443 G HA3 0.131 4.091 3.960 0.000 0.000 0.291 443 G C -1.822 172.725 174.900 -0.587 0.000 1.261 443 G CA -0.923 43.864 45.100 -0.521 0.000 0.871 443 G HN 0.457 nan 8.290 nan 0.000 0.491 444 E N 0.262 120.277 120.200 -0.309 0.000 2.301 444 E HA 0.409 4.759 4.350 0.000 0.000 0.275 444 E C -0.364 176.154 176.600 -0.137 0.000 1.030 444 E CA -0.522 55.703 56.400 -0.292 0.000 0.852 444 E CB 0.929 30.605 29.700 -0.040 0.000 1.060 444 E HN 0.417 nan 8.360 nan 0.000 0.401 445 K N 5.737 125.913 120.400 -0.373 0.000 2.264 445 K HA 0.305 4.625 4.320 0.000 0.000 0.277 445 K C -2.437 174.019 176.600 -0.239 0.000 1.067 445 K CA -2.048 53.977 56.287 -0.436 0.000 0.900 445 K CB 0.876 32.635 32.500 -1.235 0.000 1.124 445 K HN 0.263 nan 8.250 nan 0.000 0.469 446 P HA -0.029 nan 4.420 nan 0.000 0.271 446 P C -1.036 176.263 177.300 -0.003 0.000 1.216 446 P CA -0.343 62.755 63.100 -0.003 0.000 0.776 446 P CB 0.355 32.081 31.700 0.044 0.000 0.881 447 W N 3.193 124.426 121.300 -0.113 0.000 2.347 447 W HA 0.318 4.978 4.660 0.000 0.000 0.333 447 W C 1.228 177.707 176.519 -0.066 0.000 1.383 447 W CA 2.285 59.569 57.345 -0.102 0.000 1.283 447 W CB -0.063 29.348 29.460 -0.082 0.000 1.253 447 W HN 0.801 nan 8.180 nan 0.000 0.563 448 G N 3.206 111.713 108.800 -0.488 0.000 2.238 448 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 448 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 448 G C -0.401 174.373 174.900 -0.210 0.000 0.996 448 G CA 0.115 44.990 45.100 -0.375 0.000 0.632 448 G HN 1.039 nan 8.290 nan 0.000 0.503 449 N N -1.169 117.444 118.700 -0.145 0.000 3.039 449 N HA 0.524 5.264 4.740 0.000 0.000 0.257 449 N C -0.385 175.126 175.510 0.001 0.000 1.497 449 N CA -0.801 52.214 53.050 -0.058 0.000 0.861 449 N CB 0.136 38.623 38.487 0.000 0.000 1.479 449 N HN -0.139 nan 8.380 nan 0.000 0.547 450 N N -0.868 117.896 118.700 0.107 0.000 2.273 450 N HA 0.119 4.859 4.740 0.000 0.000 0.231 450 N C -0.468 175.256 175.510 0.358 0.000 1.134 450 N CA -0.003 53.241 53.050 0.324 0.000 0.856 450 N CB -0.048 38.600 38.487 0.269 0.000 1.068 450 N HN 0.804 nan 8.380 nan 0.000 0.510 451 T N -2.077 112.617 114.554 0.233 0.000 2.766 451 T HA 0.397 4.747 4.350 0.000 0.000 0.295 451 T C 0.405 175.285 174.700 0.301 0.000 1.024 451 T CA -0.429 61.783 62.100 0.187 0.000 1.018 451 T CB 1.325 70.262 68.868 0.116 0.000 1.002 451 T HN -0.194 nan 8.240 nan 0.000 0.532 452 V N 2.435 122.457 119.914 0.181 0.000 2.376 452 V HA 0.324 4.444 4.120 0.000 0.000 0.287 452 V C -0.447 175.725 176.094 0.130 0.000 1.015 452 V CA -0.866 61.542 62.300 0.180 0.000 0.834 452 V CB 1.392 33.216 31.823 0.003 0.000 1.001 452 V HN 0.821 nan 8.190 nan 0.000 0.428 453 Q N 6.904 126.791 119.800 0.145 0.000 2.360 453 Q HA 0.325 4.665 4.340 0.000 0.000 0.254 453 Q C -1.816 174.341 176.000 0.263 0.000 0.975 453 Q CA -1.957 53.948 55.803 0.170 0.000 0.912 453 Q CB 2.089 30.928 28.738 0.169 0.000 1.212 453 Q HN 0.459 nan 8.270 nan 0.000 0.452 454 P HA -0.007 nan 4.420 nan 0.000 0.239 454 P C 0.262 177.742 177.300 0.299 0.000 1.188 454 P CA 0.168 63.462 63.100 0.322 0.000 0.794 454 P CB 0.644 32.469 31.700 0.209 0.000 0.937 455 R N 2.078 122.679 120.500 0.169 0.000 2.399 455 R HA 0.179 4.519 4.340 0.000 0.000 0.324 455 R C -2.040 174.113 176.300 -0.245 0.000 1.030 455 R CA -1.426 54.674 56.100 -0.000 0.000 0.984 455 R CB -0.091 30.214 30.300 0.010 0.000 0.961 455 R HN 0.089 nan 8.270 nan 0.000 0.433 456 P HA 0.060 nan 4.420 nan 0.000 0.272 456 P C -0.909 175.815 177.300 -0.959 0.000 1.223 456 P CA -0.265 62.020 63.100 -1.359 0.000 0.784 456 P CB 1.327 32.528 31.700 -0.832 0.000 0.923 457 S N -0.839 114.080 115.700 -1.303 0.000 2.595 457 S HA 0.355 4.825 4.470 0.000 0.000 0.281 457 S C 0.971 175.354 174.600 -0.360 0.000 1.117 457 S CA -0.471 57.383 58.200 -0.576 0.000 0.873 457 S CB 0.428 63.413 63.200 -0.359 0.000 1.108 457 S HN 0.661 nan 8.310 nan 0.000 0.477 458 H N 0.772 119.776 119.070 -0.110 0.000 2.456 458 H HA -0.032 4.524 4.556 0.000 0.000 0.296 458 H C 1.796 177.189 175.328 0.109 0.000 1.079 458 H CA 2.171 58.229 56.048 0.017 0.000 1.322 458 H CB -0.923 28.850 29.762 0.018 0.000 1.388 458 H HN 0.584 nan 8.280 nan 0.000 0.538 459 T N -3.133 111.190 114.554 -0.386 0.000 2.929 459 T HA -0.192 4.158 4.350 0.000 0.000 0.271 459 T C 1.341 176.146 174.700 0.176 0.000 1.085 459 T CA 0.849 62.889 62.100 -0.100 0.000 1.125 459 T CB -0.510 68.275 68.868 -0.140 0.000 0.874 459 T HN 0.441 nan 8.240 nan 0.000 0.494 460 W N 2.121 123.385 121.300 -0.060 0.000 2.374 460 W HA 0.179 4.839 4.660 0.000 0.000 0.288 460 W C 2.456 178.956 176.519 -0.032 0.000 1.218 460 W CA 0.002 57.336 57.345 -0.019 0.000 1.245 460 W CB -0.680 28.811 29.460 0.051 0.000 1.126 460 W HN 0.299 nan 8.180 nan 0.000 0.545 461 K N 0.457 120.997 120.400 0.233 0.000 2.160 461 K HA -0.182 4.138 4.320 0.000 0.000 0.206 461 K C 1.836 178.425 176.600 -0.019 0.000 1.047 461 K CA 1.258 57.597 56.287 0.088 0.000 0.930 461 K CB -0.461 32.135 32.500 0.159 0.000 0.720 461 K HN 0.142 nan 8.250 nan 0.000 0.450 462 L N 0.038 121.278 121.223 0.027 0.000 2.353 462 L HA -0.201 4.139 4.340 0.000 0.000 0.220 462 L C 2.023 178.869 176.870 -0.040 0.000 1.133 462 L CA 0.490 55.330 54.840 -0.000 0.000 0.798 462 L CB -0.314 41.754 42.059 0.014 0.000 0.922 462 L HN 0.324 nan 8.230 nan 0.000 0.445 463 C N -0.724 118.529 119.300 -0.079 0.000 2.618 463 C HA 0.157 4.617 4.460 0.000 0.000 0.264 463 C C 1.379 176.310 174.990 -0.098 0.000 1.334 463 C CA -0.557 58.403 59.018 -0.097 0.000 1.731 463 C CB -0.699 26.960 27.740 -0.135 0.000 1.852 463 C HN 0.293 nan 8.230 nan 0.000 0.566 464 M N 2.550 121.998 119.600 -0.253 0.000 2.255 464 M HA 0.260 4.740 4.480 0.000 0.000 0.336 464 M C -2.380 173.819 176.300 -0.168 0.000 1.135 464 M CA -2.692 52.313 55.300 -0.492 0.000 1.145 464 M CB -0.280 31.558 32.600 -1.271 0.000 1.473 464 M HN -0.129 nan 8.290 nan 0.000 0.462 465 P HA -0.006 nan 4.420 nan 0.000 0.275 465 P C -0.276 177.183 177.300 0.265 0.000 1.276 465 P CA -0.184 62.862 63.100 -0.090 0.000 0.782 465 P CB -0.109 31.216 31.700 -0.625 0.000 0.851 466 N N 4.205 123.122 118.700 0.362 0.000 2.047 466 N HA -0.166 4.574 4.740 0.000 0.000 0.292 466 N C 1.551 177.239 175.510 0.297 0.000 1.356 466 N CA 0.360 53.582 53.050 0.286 0.000 0.836 466 N CB 0.504 39.098 38.487 0.178 0.000 1.113 466 N HN 0.452 nan 8.380 nan 0.000 0.495 467 R N 2.943 123.615 120.500 0.286 0.000 2.235 467 R HA -0.068 4.272 4.340 0.000 0.000 0.213 467 R C 1.410 177.754 176.300 0.074 0.000 1.059 467 R CA 1.067 57.275 56.100 0.179 0.000 0.997 467 R CB -0.015 30.328 30.300 0.071 0.000 0.884 467 R HN 0.610 nan 8.270 nan 0.000 0.462 468 E N 0.850 121.078 120.200 0.047 0.000 2.086 468 E HA -0.060 4.290 4.350 0.000 0.000 0.190 468 E C 1.844 178.405 176.600 -0.066 0.000 0.975 468 E CA 0.669 57.065 56.400 -0.006 0.000 0.813 468 E CB 0.300 29.997 29.700 -0.005 0.000 0.768 468 E HN 0.207 nan 8.360 nan 0.000 0.457 469 V N 0.449 120.280 119.914 -0.139 0.000 2.295 469 V HA -0.218 3.902 4.120 0.000 0.000 0.246 469 V C 0.775 176.590 176.094 -0.465 0.000 1.049 469 V CA 1.487 63.566 62.300 -0.368 0.000 1.024 469 V CB -0.389 31.082 31.823 -0.586 0.000 0.648 469 V HN 0.304 nan 8.190 nan 0.000 0.447 470 Y N 0.199 120.508 120.300 0.016 0.000 2.783 470 Y HA 0.272 4.822 4.550 0.000 0.000 0.382 470 Y C 1.816 177.707 175.900 -0.016 0.000 1.076 470 Y CA -0.019 58.077 58.100 -0.008 0.000 1.530 470 Y CB -0.172 38.271 38.460 -0.029 0.000 1.546 470 Y HN 0.202 nan 8.280 nan 0.000 0.537 471 S N -1.412 114.319 115.700 0.052 0.000 2.481 471 S HA -0.020 4.450 4.470 0.000 0.000 0.231 471 S C 0.857 175.469 174.600 0.020 0.000 0.996 471 S CA 0.648 58.862 58.200 0.023 0.000 0.942 471 S CB -0.380 62.817 63.200 -0.004 0.000 0.768 471 S HN 0.435 nan 8.310 nan 0.000 0.520 472 T N -0.761 113.814 114.554 0.035 0.000 2.907 472 T HA 0.683 5.033 4.350 0.000 0.000 0.292 472 T C -3.439 171.290 174.700 0.049 0.000 1.043 472 T CA -2.341 59.775 62.100 0.026 0.000 1.003 472 T CB 1.297 70.172 68.868 0.012 0.000 1.084 472 T HN -0.122 nan 8.240 nan 0.000 0.483 473 P HA 0.448 nan 4.420 nan 0.000 0.266 473 P C -0.884 176.425 177.300 0.015 0.000 1.195 473 P CA -0.201 62.897 63.100 -0.003 0.000 0.768 473 P CB 0.282 31.960 31.700 -0.037 0.000 0.838 474 A N 2.142 124.961 122.820 -0.001 0.000 2.322 474 A HA 0.885 5.205 4.320 0.000 0.000 0.327 474 A C -0.847 176.682 177.584 -0.091 0.000 1.134 474 A CA -0.423 51.621 52.037 0.012 0.000 0.831 474 A CB 1.495 20.577 19.000 0.135 0.000 1.288 474 A HN 0.557 nan 8.150 nan 0.000 0.472 475 A N -0.045 122.734 122.820 -0.069 0.000 2.572 475 A HA 0.808 5.128 4.320 0.000 0.000 0.295 475 A C -0.650 176.885 177.584 -0.081 0.000 1.072 475 A CA -0.422 51.543 52.037 -0.120 0.000 0.691 475 A CB 1.461 20.400 19.000 -0.102 0.000 1.291 475 A HN 0.922 nan 8.150 nan 0.000 0.404 476 T N 1.854 116.328 114.554 -0.134 0.000 2.881 476 T HA 0.469 4.819 4.350 0.000 0.000 0.291 476 T C -0.841 173.857 174.700 -0.003 0.000 0.990 476 T CA 0.002 62.094 62.100 -0.013 0.000 0.976 476 T CB 0.861 69.804 68.868 0.125 0.000 0.970 476 T HN 0.643 nan 8.240 nan 0.000 0.438 477 I N 3.262 123.862 120.570 0.051 0.000 2.307 477 I HA 0.486 4.656 4.170 0.000 0.000 0.289 477 I C -0.237 175.958 176.117 0.131 0.000 1.021 477 I CA 0.053 61.388 61.300 0.059 0.000 1.224 477 I CB 0.378 38.381 38.000 0.005 0.000 1.376 477 I HN 0.482 nan 8.210 nan 0.000 0.470 478 S N 6.871 122.701 115.700 0.217 0.000 2.593 478 S HA 0.481 4.951 4.470 0.000 0.000 0.297 478 S C -0.184 174.466 174.600 0.083 0.000 1.112 478 S CA -0.734 57.557 58.200 0.151 0.000 1.043 478 S CB 1.560 64.843 63.200 0.139 0.000 1.054 478 S HN 0.685 nan 8.310 nan 0.000 0.516 479 R N 0.226 120.752 120.500 0.043 0.000 2.698 479 R HA 0.157 4.497 4.340 0.000 0.000 0.266 479 R C -0.851 175.470 176.300 0.034 0.000 1.026 479 R CA 0.263 56.378 56.100 0.026 0.000 1.102 479 R CB 0.044 30.352 30.300 0.014 0.000 0.978 479 R HN 0.647 nan 8.270 nan 0.000 0.436 480 C N 4.742 124.064 119.300 0.037 0.000 3.078 480 C HA 0.461 4.921 4.460 0.000 0.000 0.320 480 C C 0.359 175.377 174.990 0.045 0.000 1.039 480 C CA -0.271 58.784 59.018 0.062 0.000 1.386 480 C CB -0.183 27.626 27.740 0.115 0.000 1.836 480 C HN 0.993 nan 8.230 nan 0.000 0.514 481 G N 4.545 113.363 108.800 0.031 0.000 2.491 481 G HA2 0.477 4.437 3.960 0.000 0.000 0.242 481 G HA3 0.477 4.437 3.960 0.000 0.000 0.242 481 G C -0.695 174.216 174.900 0.019 0.000 1.266 481 G CA -0.127 44.986 45.100 0.022 0.000 0.844 481 G HN 0.835 nan 8.290 nan 0.000 0.571 482 L N 1.461 122.700 121.223 0.027 0.000 2.346 482 L HA 0.294 4.634 4.340 0.000 0.000 0.276 482 L C 0.327 177.210 176.870 0.022 0.000 1.006 482 L CA -0.745 54.108 54.840 0.022 0.000 0.817 482 L CB 1.885 43.998 42.059 0.090 0.000 1.272 482 L HN 0.645 nan 8.230 nan 0.000 0.421 483 D N 1.175 121.577 120.400 0.004 0.000 2.702 483 D HA -0.196 4.444 4.640 0.000 0.000 0.233 483 D C 1.142 177.446 176.300 0.006 0.000 1.164 483 D CA 1.016 55.020 54.000 0.007 0.000 0.638 483 D CB -0.201 40.615 40.800 0.027 0.000 1.041 483 D HN 0.603 nan 8.370 nan 0.000 0.422 484 S N -0.934 114.765 115.700 -0.000 0.000 2.382 484 S HA -0.132 4.338 4.470 0.000 0.000 0.228 484 S C 2.116 176.715 174.600 -0.002 0.000 1.027 484 S CA 1.138 59.338 58.200 0.001 0.000 0.991 484 S CB -0.016 63.182 63.200 -0.003 0.000 0.823 484 S HN 0.555 nan 8.310 nan 0.000 0.469 485 I N 1.686 122.252 120.570 -0.007 0.000 2.142 485 I HA -0.217 3.953 4.170 0.000 0.000 0.240 485 I C 2.732 178.847 176.117 -0.004 0.000 1.078 485 I CA 1.228 62.523 61.300 -0.008 0.000 1.343 485 I CB -0.542 37.450 38.000 -0.014 0.000 1.046 485 I HN 0.265 nan 8.210 nan 0.000 0.405 486 A N 0.604 123.423 122.820 -0.001 0.000 1.902 486 A HA -0.152 4.168 4.320 0.000 0.000 0.217 486 A C 2.214 179.802 177.584 0.006 0.000 1.181 486 A CA 2.041 54.079 52.037 0.002 0.000 0.623 486 A CB -1.003 18.000 19.000 0.005 0.000 0.818 486 A HN 0.395 nan 8.150 nan 0.000 0.443 487 V N -3.264 116.655 119.914 0.010 0.000 3.646 487 V HA 0.193 4.313 4.120 0.000 0.000 0.277 487 V C 0.448 176.547 176.094 0.009 0.000 1.274 487 V CA 0.924 63.232 62.300 0.013 0.000 1.164 487 V CB -0.931 30.904 31.823 0.020 0.000 0.926 487 V HN 0.512 nan 8.190 nan 0.000 0.442 488 D N 1.315 121.718 120.400 0.005 0.000 2.689 488 D HA -0.122 4.518 4.640 0.000 0.000 0.237 488 D C 1.304 177.607 176.300 0.004 0.000 1.148 488 D CA 1.483 55.484 54.000 0.003 0.000 0.656 488 D CB -1.417 39.385 40.800 0.003 0.000 1.050 488 D HN 1.439 nan 8.370 nan 0.000 0.426 489 G N -1.221 107.583 108.800 0.006 0.000 2.225 489 G HA2 -0.100 3.860 3.960 0.000 0.000 0.267 489 G HA3 -0.100 3.860 3.960 0.000 0.000 0.267 489 G C 0.598 175.504 174.900 0.009 0.000 1.024 489 G CA 0.700 45.804 45.100 0.006 0.000 0.784 489 G HN 1.435 nan 8.290 nan 0.000 0.507 490 A N 0.079 122.906 122.820 0.012 0.000 2.565 490 A HA 0.509 4.829 4.320 0.000 0.000 0.237 490 A C 0.146 177.739 177.584 0.015 0.000 1.053 490 A CA 0.244 52.289 52.037 0.013 0.000 0.755 490 A CB 0.411 19.421 19.000 0.016 0.000 0.980 490 A HN 0.204 nan 8.150 nan 0.000 0.506 491 P HA -0.099 nan 4.420 nan 0.000 0.218 491 P C 1.065 178.376 177.300 0.017 0.000 1.149 491 P CA 1.673 64.781 63.100 0.014 0.000 0.817 491 P CB 0.040 31.747 31.700 0.012 0.000 0.785 492 S N -1.398 114.315 115.700 0.021 0.000 2.763 492 S HA 0.198 4.668 4.470 0.000 0.000 0.237 492 S C 1.026 175.646 174.600 0.035 0.000 0.966 492 S CA -0.352 57.864 58.200 0.026 0.000 1.017 492 S CB -0.602 62.614 63.200 0.026 0.000 0.780 492 S HN -0.054 nan 8.310 nan 0.000 0.476 493 R N 0.718 121.238 120.500 0.033 0.000 2.629 493 R HA 0.387 4.727 4.340 0.000 0.000 0.386 493 R C -0.646 175.679 176.300 0.042 0.000 1.071 493 R CA -0.082 56.045 56.100 0.044 0.000 1.104 493 R CB 0.661 30.985 30.300 0.040 0.000 1.370 493 R HN 0.284 nan 8.270 nan 0.000 0.574 494 S N 1.303 117.021 115.700 0.029 0.000 2.472 494 S HA 0.574 5.044 4.470 0.000 0.000 0.303 494 S C 0.426 175.023 174.600 -0.005 0.000 1.099 494 S CA -0.717 57.494 58.200 0.018 0.000 1.077 494 S CB 1.693 64.900 63.200 0.012 0.000 1.031 494 S HN 0.304 nan 8.310 nan 0.000 0.487 495 I N -0.331 120.220 120.570 -0.032 0.000 3.775 495 I HA 0.727 4.897 4.170 0.000 0.000 0.272 495 I C -0.914 175.157 176.117 -0.077 0.000 1.292 495 I CA -0.904 60.320 61.300 -0.127 0.000 1.050 495 I CB 1.008 38.796 38.000 -0.352 0.000 1.422 495 I HN 0.251 nan 8.210 nan 0.000 0.561 496 D N 0.750 121.080 120.400 -0.117 0.000 2.350 496 D HA 0.403 5.043 4.640 0.000 0.000 0.245 496 D C -1.613 174.646 176.300 -0.068 0.000 1.036 496 D CA -0.074 53.892 54.000 -0.057 0.000 0.848 496 D CB 2.228 42.996 40.800 -0.054 0.000 1.307 496 D HN 0.680 nan 8.370 nan 0.000 0.469 497 C N 3.247 122.530 119.300 -0.028 0.000 2.369 497 C HA 0.690 5.150 4.460 0.000 0.000 0.322 497 C C -0.526 174.432 174.990 -0.054 0.000 1.258 497 C CA -0.641 58.287 59.018 -0.150 0.000 1.487 497 C CB -0.070 27.621 27.740 -0.081 0.000 2.165 497 C HN 0.655 nan 8.230 nan 0.000 0.483 498 M N 6.459 125.931 119.600 -0.214 0.000 2.181 498 M HA 0.531 5.011 4.480 0.000 0.000 0.323 498 M C -1.259 174.785 176.300 -0.426 0.000 1.004 498 M CA -0.682 54.480 55.300 -0.230 0.000 0.941 498 M CB 1.258 33.752 32.600 -0.177 0.000 1.579 498 M HN 0.790 nan 8.290 nan 0.000 0.427 499 L N 6.756 127.552 121.223 -0.712 0.000 2.305 499 L HA 0.526 4.866 4.340 0.000 0.000 0.281 499 L C -1.153 175.392 176.870 -0.541 0.000 1.085 499 L CA 0.118 54.440 54.840 -0.863 0.000 0.813 499 L CB 0.655 41.861 42.059 -1.423 0.000 1.157 499 L HN 0.624 nan 8.230 nan 0.000 0.436 500 I N 6.573 126.870 120.570 -0.454 0.000 2.362 500 I HA 0.334 4.504 4.170 0.000 0.000 0.289 500 I C -0.501 175.407 176.117 -0.349 0.000 0.994 500 I CA -0.554 60.552 61.300 -0.323 0.000 1.158 500 I CB 1.431 39.294 38.000 -0.227 0.000 1.315 500 I HN 0.492 nan 8.210 nan 0.000 0.451 501 I N 6.471 126.828 120.570 -0.355 0.000 2.315 501 I HA 0.241 4.411 4.170 0.000 0.000 0.291 501 I C 0.206 176.157 176.117 -0.277 0.000 1.006 501 I CA -0.295 60.738 61.300 -0.445 0.000 1.265 501 I CB 0.546 38.102 38.000 -0.740 0.000 1.387 501 I HN 0.604 nan 8.210 nan 0.000 0.475 502 N N 3.432 122.011 118.700 -0.201 0.000 2.740 502 N HA -0.213 4.527 4.740 0.000 0.000 0.248 502 N C -0.063 175.405 175.510 -0.070 0.000 1.062 502 N CA 0.769 53.767 53.050 -0.087 0.000 0.704 502 N CB -0.906 37.564 38.487 -0.028 0.000 0.968 502 N HN 0.620 nan 8.380 nan 0.000 0.547 503 K N 0.940 121.288 120.400 -0.086 0.000 2.322 503 K HA 0.224 4.544 4.320 0.000 0.000 0.283 503 K C -2.298 174.271 176.600 -0.052 0.000 1.042 503 K CA -1.284 54.964 56.287 -0.065 0.000 0.958 503 K CB 0.658 33.114 32.500 -0.073 0.000 0.984 503 K HN -0.112 nan 8.250 nan 0.000 0.473 504 P HA 0.053 nan 4.420 nan 0.000 0.268 504 P C -1.480 175.798 177.300 -0.038 0.000 1.205 504 P CA 0.022 63.097 63.100 -0.041 0.000 0.771 504 P CB 0.659 32.337 31.700 -0.037 0.000 0.858 505 K N 2.240 122.618 120.400 -0.037 0.000 2.588 505 K HA 0.543 4.863 4.320 0.000 0.000 0.250 505 K C 0.387 176.967 176.600 -0.033 0.000 0.972 505 K CA 0.260 56.526 56.287 -0.034 0.000 0.821 505 K CB 0.875 33.353 32.500 -0.037 0.000 1.249 505 K HN 0.595 nan 8.250 nan 0.000 0.442 506 G N 1.819 110.602 108.800 -0.030 0.000 2.634 506 G HA2 -0.330 3.630 3.960 0.000 0.000 0.309 506 G HA3 -0.330 3.630 3.960 0.000 0.000 0.309 506 G C 0.413 175.296 174.900 -0.028 0.000 1.265 506 G CA 0.657 45.741 45.100 -0.028 0.000 0.998 506 G HN 1.371 nan 8.290 nan 0.000 0.551 507 V N -1.670 118.229 119.914 -0.025 0.000 3.177 507 V HA 0.756 4.876 4.120 0.000 0.000 0.342 507 V C 1.182 177.261 176.094 -0.025 0.000 1.379 507 V CA 0.702 62.988 62.300 -0.024 0.000 1.191 507 V CB -0.337 31.477 31.823 -0.014 0.000 1.167 507 V HN 2.069 nan 8.190 nan 0.000 0.471 508 A N 0.592 123.397 122.820 -0.025 0.000 2.407 508 A HA 0.546 4.866 4.320 0.000 0.000 0.248 508 A C 1.250 178.804 177.584 -0.050 0.000 1.082 508 A CA 0.680 52.711 52.037 -0.010 0.000 0.785 508 A CB 0.491 19.491 19.000 -0.001 0.000 1.020 508 A HN 0.453 nan 8.150 nan 0.000 0.489 509 T N 0.514 115.027 114.554 -0.069 0.000 3.010 509 T HA 0.161 4.511 4.350 0.000 0.000 0.252 509 T C -0.289 174.164 174.700 -0.412 0.000 1.047 509 T CA 1.309 63.240 62.100 -0.281 0.000 1.140 509 T CB -0.204 68.430 68.868 -0.390 0.000 0.885 509 T HN 0.562 nan 8.240 nan 0.000 0.464 510 Y N 1.502 121.849 120.300 0.078 0.000 2.485 510 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 510 Y C 0.278 176.263 175.900 0.141 0.000 0.998 510 Y CA -1.375 56.777 58.100 0.085 0.000 1.059 510 Y CB 1.757 40.270 38.460 0.089 0.000 1.234 510 Y HN -0.051 nan 8.280 nan 0.000 0.461 511 T N 0.368 115.042 114.554 0.200 0.000 2.909 511 T HA 0.816 5.166 4.350 0.000 0.000 0.299 511 T C -1.349 173.357 174.700 0.010 0.000 1.073 511 T CA -0.860 61.303 62.100 0.105 0.000 0.999 511 T CB 1.325 70.188 68.868 -0.008 0.000 1.098 511 T HN 0.526 nan 8.240 nan 0.000 0.477 512 L N 1.897 123.120 121.223 -0.000 0.000 2.381 512 L HA 0.630 4.970 4.340 0.000 0.000 0.274 512 L C -0.404 176.316 176.870 -0.250 0.000 0.988 512 L CA -0.685 54.052 54.840 -0.172 0.000 0.824 512 L CB 2.545 44.564 42.059 -0.066 0.000 1.263 512 L HN 0.831 nan 8.230 nan 0.000 0.410 513 T N 2.671 116.995 114.554 -0.383 0.000 2.809 513 T HA 0.524 4.874 4.350 0.000 0.000 0.284 513 T C -0.622 173.780 174.700 -0.497 0.000 0.992 513 T CA -0.315 61.606 62.100 -0.297 0.000 0.957 513 T CB 0.577 69.333 68.868 -0.186 0.000 0.942 513 T HN 0.071 nan 8.240 nan 0.000 0.439 514 F N 2.821 122.697 119.950 -0.124 0.000 2.371 514 F HA 0.482 5.009 4.527 0.000 0.000 0.363 514 F C 0.889 176.416 175.800 -0.455 0.000 1.122 514 F CA -0.932 56.872 58.000 -0.326 0.000 1.129 514 F CB 0.756 39.608 39.000 -0.247 0.000 1.173 514 F HN 0.242 nan 8.300 nan 0.000 0.489 515 R N 4.085 124.341 120.500 -0.406 0.000 2.310 515 R HA 0.516 4.856 4.340 0.000 0.000 0.324 515 R C -1.639 174.359 176.300 -0.503 0.000 0.955 515 R CA -0.538 55.364 56.100 -0.329 0.000 0.830 515 R CB 0.598 30.784 30.300 -0.190 0.000 1.154 515 R HN 0.427 nan 8.270 nan 0.000 0.458 516 F N 5.491 125.232 119.950 -0.348 0.000 2.410 516 F HA 0.436 4.963 4.527 0.000 0.000 0.349 516 F C -0.020 175.627 175.800 -0.255 0.000 1.117 516 F CA -0.432 57.345 58.000 -0.372 0.000 1.104 516 F CB 1.087 39.771 39.000 -0.527 0.000 1.122 516 F HN 0.214 nan 8.300 nan 0.000 0.483 517 L N 2.592 123.728 121.223 -0.145 0.000 2.359 517 L HA 0.456 4.796 4.340 0.000 0.000 0.256 517 L C -0.472 176.289 176.870 -0.182 0.000 1.026 517 L CA -1.228 53.564 54.840 -0.081 0.000 0.828 517 L CB 1.849 43.871 42.059 -0.061 0.000 1.406 517 L HN 0.554 nan 8.230 nan 0.000 0.413 518 N N 0.746 119.436 118.700 -0.016 0.000 2.756 518 N HA -0.224 4.517 4.740 0.000 0.000 0.248 518 N C 0.319 175.806 175.510 -0.038 0.000 1.062 518 N CA 0.749 53.793 53.050 -0.009 0.000 0.696 518 N CB -1.416 37.050 38.487 -0.035 0.000 0.946 518 N HN 0.522 nan 8.380 nan 0.000 0.548 519 F N 0.845 120.825 119.950 0.049 0.000 2.269 519 F HA -0.138 4.389 4.527 0.000 0.000 0.301 519 F C 2.124 177.948 175.800 0.041 0.000 1.082 519 F CA 1.468 59.499 58.000 0.053 0.000 1.360 519 F CB -0.269 38.756 39.000 0.042 0.000 1.041 519 F HN 0.427 nan 8.300 nan 0.000 0.512 520 N N 0.352 119.167 118.700 0.192 0.000 2.585 520 N HA -0.146 4.594 4.740 0.000 0.000 0.188 520 N C 1.474 177.029 175.510 0.075 0.000 1.102 520 N CA 0.566 53.685 53.050 0.114 0.000 0.920 520 N CB -0.406 38.133 38.487 0.087 0.000 0.963 520 N HN 0.201 nan 8.380 nan 0.000 0.447 521 R N -0.034 120.502 120.500 0.061 0.000 2.189 521 R HA 0.091 4.431 4.340 0.000 0.000 0.223 521 R C 0.139 176.469 176.300 0.050 0.000 1.092 521 R CA 0.315 56.439 56.100 0.040 0.000 0.989 521 R CB -0.250 30.060 30.300 0.017 0.000 0.876 521 R HN 0.308 nan 8.270 nan 0.000 0.457 522 L N 1.399 122.667 121.223 0.075 0.000 2.453 522 L HA -0.020 4.320 4.340 0.000 0.000 0.272 522 L C 1.609 178.517 176.870 0.064 0.000 1.182 522 L CA -0.143 54.745 54.840 0.081 0.000 0.858 522 L CB 1.305 43.439 42.059 0.126 0.000 1.120 522 L HN 0.143 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 0.188 4.658 4.470 0.000 0.000 0.231 523 S C 0.730 175.354 174.600 0.039 0.000 0.996 523 S CA 0.257 58.481 58.200 0.040 0.000 0.942 523 S CB 0.044 63.264 63.200 0.032 0.000 0.768 523 S HN 0.899 nan 8.310 nan 0.000 0.520 524 G N -0.553 108.276 108.800 0.048 0.000 2.428 524 G HA2 0.489 4.449 3.960 0.000 0.000 0.304 524 G HA3 0.489 4.449 3.960 0.000 0.000 0.304 524 G C -0.418 174.513 174.900 0.052 0.000 1.303 524 G CA -0.489 44.636 45.100 0.041 0.000 0.825 524 G HN 0.496 nan 8.290 nan 0.000 0.484 525 G N -0.357 108.466 108.800 0.038 0.000 2.305 525 G HA2 0.478 4.438 3.960 0.000 0.000 0.243 525 G HA3 0.478 4.438 3.960 0.000 0.000 0.243 525 G C -0.164 174.772 174.900 0.059 0.000 1.288 525 G CA 0.884 46.008 45.100 0.040 0.000 0.901 525 G HN 0.713 nan 8.290 nan 0.000 0.516 526 T N 2.512 117.120 114.554 0.089 0.000 2.916 526 T HA 0.292 4.642 4.350 0.000 0.000 0.298 526 T C -0.257 174.527 174.700 0.140 0.000 1.031 526 T CA -0.608 61.558 62.100 0.110 0.000 0.993 526 T CB 1.899 70.849 68.868 0.136 0.000 1.045 526 T HN 0.421 nan 8.240 nan 0.000 0.454 527 L N 3.259 124.551 121.223 0.114 0.000 2.534 527 L HA 0.276 4.616 4.340 0.000 0.000 0.271 527 L C -0.190 176.795 176.870 0.192 0.000 1.178 527 L CA -0.142 54.774 54.840 0.126 0.000 0.907 527 L CB -0.387 41.716 42.059 0.073 0.000 1.164 527 L HN 0.660 nan 8.230 nan 0.000 0.482 528 F N 6.135 126.128 119.950 0.072 0.000 2.661 528 F HA 0.247 4.774 4.527 0.000 0.000 0.356 528 F C 0.367 176.218 175.800 0.085 0.000 1.244 528 F CA -0.275 57.784 58.000 0.097 0.000 1.290 528 F CB -0.459 38.616 39.000 0.125 0.000 1.677 528 F HN 0.480 nan 8.300 nan 0.000 0.649 529 K N 3.931 124.230 120.400 -0.168 0.000 2.579 529 K HA 0.217 4.537 4.320 0.000 0.000 0.225 529 K C -0.080 176.410 176.600 -0.183 0.000 0.992 529 K CA -0.427 55.761 56.287 -0.164 0.000 1.018 529 K CB 0.546 33.016 32.500 -0.050 0.000 1.249 529 K HN 0.497 nan 8.250 nan 0.000 0.489 530 T N 0.332 114.732 114.554 -0.256 0.000 2.860 530 T HA 0.152 4.502 4.350 0.000 0.000 0.299 530 T C 0.349 175.034 174.700 -0.024 0.000 1.045 530 T CA -0.510 61.516 62.100 -0.123 0.000 1.071 530 T CB 0.800 69.668 68.868 -0.000 0.000 0.985 530 T HN 0.354 nan 8.240 nan 0.000 0.537 531 D N 0.514 120.922 120.400 0.012 0.000 2.369 531 D HA 0.219 4.859 4.640 0.000 0.000 0.241 531 D C 0.014 176.335 176.300 0.035 0.000 1.271 531 D CA -0.512 53.495 54.000 0.012 0.000 0.942 531 D CB 0.315 41.122 40.800 0.012 0.000 1.129 531 D HN 0.433 nan 8.370 nan 0.000 0.476 532 V N 1.612 121.530 119.914 0.007 0.000 2.439 532 V HA 0.109 4.229 4.120 0.000 0.000 0.271 532 V C 0.339 176.442 176.094 0.016 0.000 1.040 532 V CA -0.148 62.161 62.300 0.015 0.000 1.002 532 V CB -0.031 31.784 31.823 -0.013 0.000 1.000 532 V HN 0.207 nan 8.190 nan 0.000 0.477 533 L N 4.929 126.183 121.223 0.052 0.000 2.334 533 L HA 0.620 4.960 4.340 0.000 0.000 0.275 533 L C 0.190 176.981 176.870 -0.131 0.000 1.036 533 L CA -0.224 54.583 54.840 -0.056 0.000 0.807 533 L CB 1.806 43.911 42.059 0.077 0.000 1.231 533 L HN 0.534 nan 8.230 nan 0.000 0.438 534 T N 2.084 116.419 114.554 -0.365 0.000 2.840 534 T HA 0.644 4.994 4.350 0.000 0.000 0.287 534 T C -0.778 173.625 174.700 -0.495 0.000 0.991 534 T CA -0.355 61.586 62.100 -0.266 0.000 0.964 534 T CB 0.872 69.663 68.868 -0.128 0.000 0.954 534 T HN 0.128 nan 8.240 nan 0.000 0.438 535 F N 0.613 120.633 119.950 0.116 0.000 2.654 535 F HA 0.808 5.335 4.527 0.000 0.000 0.334 535 F C 0.648 176.476 175.800 0.047 0.000 1.078 535 F CA -0.914 57.143 58.000 0.094 0.000 0.986 535 F CB 2.142 41.216 39.000 0.122 0.000 1.362 535 F HN 0.294 nan 8.300 nan 0.000 0.498 536 T N 0.527 115.238 114.554 0.262 0.000 3.032 536 T HA 0.555 4.905 4.350 0.000 0.000 0.312 536 T C -1.905 172.888 174.700 0.156 0.000 1.078 536 T CA -0.677 61.474 62.100 0.084 0.000 1.028 536 T CB 1.336 70.249 68.868 0.076 0.000 1.091 536 T HN 0.526 nan 8.240 nan 0.000 0.457 537 Y N -0.195 120.156 120.300 0.084 0.000 2.625 537 Y HA 0.797 5.347 4.550 0.000 0.000 0.338 537 Y C -1.030 174.980 175.900 0.183 0.000 1.123 537 Y CA -1.580 56.595 58.100 0.125 0.000 1.046 537 Y CB 0.271 38.668 38.460 -0.105 0.000 1.299 537 Y HN 0.307 nan 8.280 nan 0.000 0.464 538 V N 2.686 122.953 119.914 0.588 0.000 2.508 538 V HA 0.481 4.601 4.120 0.000 0.000 0.281 538 V C 0.935 177.274 176.094 0.409 0.000 1.041 538 V CA 0.307 62.815 62.300 0.348 0.000 1.016 538 V CB 0.493 32.434 31.823 0.197 0.000 0.984 538 V HN 1.048 nan 8.190 nan 0.000 0.478 539 G N 3.045 111.967 108.800 0.203 0.000 2.539 539 G HA2 0.401 4.361 3.960 0.000 0.000 0.258 539 G HA3 0.401 4.361 3.960 0.000 0.000 0.258 539 G C -0.225 174.756 174.900 0.135 0.000 1.202 539 G CA -0.264 44.936 45.100 0.166 0.000 0.851 539 G HN 0.757 nan 8.290 nan 0.000 0.556 540 E N 0.212 120.466 120.200 0.089 0.000 2.390 540 E HA 0.077 4.428 4.350 0.000 0.000 0.261 540 E C 0.246 176.887 176.600 0.067 0.000 1.076 540 E CA -0.386 56.061 56.400 0.078 0.000 0.905 540 E CB 0.404 30.109 29.700 0.009 0.000 0.984 540 E HN 0.386 nan 8.360 nan 0.000 0.427 541 N N 3.076 121.824 118.700 0.079 0.000 2.529 541 N HA 0.046 4.786 4.740 0.000 0.000 0.278 541 N C -0.102 175.459 175.510 0.084 0.000 1.146 541 N CA -0.395 52.697 53.050 0.070 0.000 0.980 541 N CB 1.085 39.609 38.487 0.062 0.000 1.124 541 N HN 0.513 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.851 119.800 0.085 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.871 55.803 0.113 0.000 1.022 542 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481