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_M 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 0.000 177.575 177.584 -0.014 0.000 1.274 361 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 361 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 362 P HA 0.810 nan 4.420 nan 0.000 0.280 362 P C -0.787 176.492 177.300 -0.035 0.000 1.272 362 P CA -0.524 62.558 63.100 -0.030 0.000 0.819 362 P CB 1.448 33.131 31.700 -0.029 0.000 1.122 363 I N -0.993 119.544 120.570 -0.057 0.000 2.752 363 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 363 I C -1.690 174.337 176.117 -0.150 0.000 1.507 363 I CA -0.239 61.012 61.300 -0.083 0.000 1.038 363 I CB 2.383 40.355 38.000 -0.047 0.000 1.390 363 I HN 0.289 nan 8.210 nan 0.000 0.435 364 T N 7.561 121.980 114.554 -0.225 0.000 2.812 364 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 364 T C -0.489 173.940 174.700 -0.453 0.000 0.990 364 T CA -0.380 61.529 62.100 -0.320 0.000 0.960 364 T CB 1.408 70.038 68.868 -0.396 0.000 0.948 364 T HN 0.316 nan 8.240 nan 0.000 0.438 365 L N 4.626 125.568 121.223 -0.468 0.000 2.322 365 L HA 0.817 5.157 4.340 -0.000 0.000 0.279 365 L C -0.561 175.916 176.870 -0.655 0.000 1.036 365 L CA -0.818 53.579 54.840 -0.739 0.000 0.807 365 L CB 1.131 42.715 42.059 -0.790 0.000 1.226 365 L HN 0.698 nan 8.230 nan 0.000 0.433 366 W N 0.918 121.509 121.300 -1.182 0.000 2.959 366 W HA 0.339 4.999 4.660 -0.000 0.000 0.358 366 W C 0.275 176.445 176.519 -0.583 0.000 1.228 366 W CA -0.667 56.200 57.345 -0.797 0.000 1.183 366 W CB 0.469 29.644 29.460 -0.475 0.000 1.467 366 W HN 0.478 nan 8.180 nan 0.000 0.578 367 T N -0.529 113.864 114.554 -0.268 0.000 3.088 367 T HA 0.426 4.776 4.350 -0.000 0.000 0.259 367 T C 1.027 175.300 174.700 -0.711 0.000 1.122 367 T CA 1.234 63.171 62.100 -0.272 0.000 1.095 367 T CB -0.683 68.072 68.868 -0.189 0.000 0.930 367 T HN 2.042 nan 8.240 nan 0.000 0.508 368 G N 2.182 109.975 108.800 -1.678 0.000 2.756 368 G HA2 0.016 3.976 3.960 -0.000 0.000 0.678 368 G HA3 0.016 3.976 3.960 -0.000 0.000 0.678 368 G C -3.060 171.249 174.900 -0.984 0.000 1.349 368 G CA -0.632 43.369 45.100 -1.832 0.000 0.847 368 G HN 0.450 nan 8.290 nan 0.000 0.548 369 P HA 0.440 nan 4.420 nan 0.000 0.276 369 P C 0.849 178.085 177.300 -0.108 0.000 1.252 369 P CA 1.312 64.328 63.100 -0.141 0.000 0.802 369 P CB 0.629 32.282 31.700 -0.077 0.000 1.035 370 G N 1.152 109.923 108.800 -0.049 0.000 2.386 370 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.295 370 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.295 370 G C -1.935 172.937 174.900 -0.047 0.000 0.979 370 G CA -0.516 44.555 45.100 -0.049 0.000 1.193 370 G HN 0.541 nan 8.290 nan 0.000 0.508 371 P HA 0.324 nan 4.420 nan 0.000 0.272 371 P C 0.597 177.880 177.300 -0.028 0.000 1.223 371 P CA -0.107 62.971 63.100 -0.036 0.000 0.784 371 P CB 0.902 32.599 31.700 -0.006 0.000 0.923 372 S N 1.186 116.870 115.700 -0.026 0.000 2.608 372 S HA 0.233 4.703 4.470 -0.000 0.000 0.261 372 S C 0.895 175.477 174.600 -0.031 0.000 1.314 372 S CA -0.670 57.517 58.200 -0.020 0.000 0.992 372 S CB 0.052 63.250 63.200 -0.003 0.000 0.935 372 S HN 0.336 nan 8.310 nan 0.000 0.564 373 I N 3.072 123.608 120.570 -0.056 0.000 2.577 373 I HA -0.015 4.155 4.170 -0.000 0.000 0.299 373 I C 0.585 176.605 176.117 -0.163 0.000 1.157 373 I CA -0.129 61.105 61.300 -0.111 0.000 1.418 373 I CB -0.607 37.306 38.000 -0.145 0.000 1.467 373 I HN 0.600 nan 8.210 nan 0.000 0.624 374 N N 3.730 122.372 118.700 -0.095 0.000 2.171 374 N HA 0.086 4.826 4.740 -0.000 0.000 0.212 374 N C 0.367 175.896 175.510 0.032 0.000 1.184 374 N CA -0.224 52.824 53.050 -0.002 0.000 0.888 374 N CB 0.694 39.217 38.487 0.060 0.000 1.038 374 N HN 0.398 nan 8.380 nan 0.000 0.517 375 G N 0.367 109.119 108.800 -0.080 0.000 2.428 375 G HA2 0.519 4.479 3.960 -0.000 0.000 0.320 375 G HA3 0.519 4.479 3.960 -0.000 0.000 0.320 375 G C -1.266 173.527 174.900 -0.178 0.000 1.098 375 G CA -0.514 44.591 45.100 0.008 0.000 0.984 375 G HN 0.110 nan 8.290 nan 0.000 0.444 376 F N 1.840 121.764 119.950 -0.043 0.000 2.408 376 F HA 0.512 5.039 4.527 -0.000 0.000 0.344 376 F C 0.641 176.370 175.800 -0.119 0.000 1.112 376 F CA -0.572 57.377 58.000 -0.085 0.000 1.096 376 F CB 1.905 40.871 39.000 -0.057 0.000 1.129 376 F HN 0.151 nan 8.300 nan 0.000 0.486 377 I N 3.951 124.485 120.570 -0.060 0.000 2.410 377 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 377 I C -0.525 175.567 176.117 -0.041 0.000 1.009 377 I CA -0.796 60.434 61.300 -0.117 0.000 1.111 377 I CB 1.210 38.981 38.000 -0.382 0.000 1.262 377 I HN 0.636 nan 8.210 nan 0.000 0.443 378 N N 5.920 124.623 118.700 0.005 0.000 2.714 378 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 378 N C -0.392 175.147 175.510 0.048 0.000 1.024 378 N CA 1.004 54.063 53.050 0.016 0.000 0.726 378 N CB -0.770 37.717 38.487 0.000 0.000 0.908 378 N HN 0.832 nan 8.380 nan 0.000 0.542 379 D N -2.592 117.861 120.400 0.089 0.000 2.955 379 D HA -0.175 4.465 4.640 -0.000 0.000 0.226 379 D C -0.455 176.011 176.300 0.276 0.000 1.178 379 D CA 1.469 55.546 54.000 0.128 0.000 0.808 379 D CB -1.381 39.429 40.800 0.017 0.000 1.099 379 D HN 0.433 nan 8.370 nan 0.000 0.421 380 T N 1.261 115.949 114.554 0.222 0.000 2.786 380 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 380 T C -2.493 172.143 174.700 -0.107 0.000 0.992 380 T CA -1.310 60.840 62.100 0.084 0.000 0.954 380 T CB 2.512 71.372 68.868 -0.013 0.000 0.934 380 T HN -0.157 nan 8.240 nan 0.000 0.440 381 P HA 0.242 nan 4.420 nan 0.000 0.276 381 P C 0.585 177.651 177.300 -0.390 0.000 1.243 381 P CA -0.316 62.343 63.100 -0.735 0.000 0.768 381 P CB 0.917 32.181 31.700 -0.727 0.000 0.856 382 V N 1.017 120.697 119.914 -0.391 0.000 3.221 382 V HA 0.308 4.428 4.120 -0.000 0.000 0.254 382 V C 0.339 176.317 176.094 -0.193 0.000 1.586 382 V CA 0.297 62.422 62.300 -0.291 0.000 1.074 382 V CB 0.064 31.576 31.823 -0.518 0.000 0.912 382 V HN 0.163 nan 8.190 nan 0.000 0.426 383 I N 1.900 122.358 120.570 -0.186 0.000 2.474 383 I HA 0.553 4.723 4.170 -0.000 0.000 0.294 383 I C -0.083 176.044 176.117 0.017 0.000 1.005 383 I CA -0.490 60.810 61.300 0.000 0.000 1.113 383 I CB 1.696 39.759 38.000 0.105 0.000 1.289 383 I HN 0.191 nan 8.210 nan 0.000 0.436 384 R N 4.523 125.055 120.500 0.054 0.000 2.230 384 R HA 0.438 4.778 4.340 -0.000 0.000 0.337 384 R C -1.200 175.124 176.300 0.039 0.000 1.063 384 R CA -0.270 55.843 56.100 0.021 0.000 0.935 384 R CB 0.414 30.715 30.300 0.002 0.000 1.121 384 R HN 0.665 nan 8.270 nan 0.000 0.486 385 C N 5.384 124.701 119.300 0.028 0.000 2.255 385 C HA 0.291 4.751 4.460 -0.000 0.000 0.326 385 C C -0.087 174.814 174.990 -0.148 0.000 1.258 385 C CA -1.009 57.948 59.018 -0.101 0.000 1.676 385 C CB -0.596 27.168 27.740 0.040 0.000 2.314 385 C HN 0.694 nan 8.230 nan 0.000 0.509 386 F N 5.044 124.756 119.950 -0.396 0.000 2.404 386 F HA 0.723 5.250 4.527 -0.000 0.000 0.358 386 F C -0.278 175.360 175.800 -0.270 0.000 1.120 386 F CA -0.445 57.396 58.000 -0.265 0.000 1.144 386 F CB 0.153 39.017 39.000 -0.227 0.000 1.133 386 F HN 0.480 nan 8.300 nan 0.000 0.495 387 I N 6.826 127.059 120.570 -0.563 0.000 2.569 387 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 387 I C -1.367 174.654 176.117 -0.161 0.000 1.088 387 I CA -0.785 60.386 61.300 -0.214 0.000 1.047 387 I CB 1.956 40.012 38.000 0.093 0.000 1.237 387 I HN 0.608 nan 8.210 nan 0.000 0.421 388 C N 7.847 127.145 119.300 -0.003 0.000 2.446 388 C HA 0.573 5.033 4.460 -0.000 0.000 0.329 388 C C -0.789 174.284 174.990 0.139 0.000 1.166 388 C CA -0.439 58.619 59.018 0.066 0.000 1.341 388 C CB 0.402 28.199 27.740 0.095 0.000 1.970 388 C HN 0.704 nan 8.230 nan 0.000 0.452 389 L N 6.319 127.610 121.223 0.114 0.000 2.301 389 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 389 L C 0.184 177.016 176.870 -0.062 0.000 1.022 389 L CA 0.172 55.059 54.840 0.079 0.000 0.854 389 L CB 1.384 43.546 42.059 0.172 0.000 1.226 389 L HN 0.636 nan 8.230 nan 0.000 0.429 390 T N 2.327 116.835 114.554 -0.077 0.000 2.758 390 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 390 T C -0.123 174.507 174.700 -0.117 0.000 0.981 390 T CA -0.498 61.534 62.100 -0.112 0.000 0.965 390 T CB 1.368 70.179 68.868 -0.095 0.000 0.927 390 T HN 0.323 nan 8.240 nan 0.000 0.448 391 R N 2.950 123.381 120.500 -0.114 0.000 2.255 391 R HA 0.483 4.823 4.340 -0.000 0.000 0.326 391 R C -0.656 175.602 176.300 -0.069 0.000 0.986 391 R CA -0.224 55.816 56.100 -0.100 0.000 0.847 391 R CB 0.229 30.477 30.300 -0.088 0.000 1.111 391 R HN 0.573 nan 8.270 nan 0.000 0.452 392 D N 0.649 121.015 120.400 -0.058 0.000 2.733 392 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 392 D C 0.950 177.233 176.300 -0.028 0.000 1.225 392 D CA 0.515 54.493 54.000 -0.038 0.000 1.168 392 D CB 0.375 41.157 40.800 -0.031 0.000 1.110 392 D HN 0.554 nan 8.370 nan 0.000 0.440 393 S N -0.415 115.273 115.700 -0.021 0.000 2.355 393 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 393 S C 1.484 176.079 174.600 -0.009 0.000 1.031 393 S CA 1.786 59.979 58.200 -0.013 0.000 0.993 393 S CB -0.182 63.012 63.200 -0.010 0.000 0.859 393 S HN 0.384 nan 8.310 nan 0.000 0.453 394 N N -0.739 117.954 118.700 -0.011 0.000 2.297 394 N HA 0.305 5.045 4.740 -0.000 0.000 0.247 394 N C -0.284 175.222 175.510 -0.008 0.000 1.138 394 N CA -0.102 52.947 53.050 -0.002 0.000 0.813 394 N CB 0.232 38.722 38.487 0.006 0.000 1.496 394 N HN 0.312 nan 8.380 nan 0.000 0.480 395 L N 1.427 122.634 121.223 -0.026 0.000 2.360 395 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 395 L C -0.415 176.374 176.870 -0.135 0.000 1.057 395 L CA -1.078 53.729 54.840 -0.056 0.000 0.803 395 L CB 1.983 44.021 42.059 -0.035 0.000 1.207 395 L HN -0.194 nan 8.230 nan 0.000 0.445 396 V N 0.949 120.687 119.914 -0.292 0.000 2.427 396 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 396 V C 0.070 175.932 176.094 -0.387 0.000 1.034 396 V CA -0.411 61.634 62.300 -0.424 0.000 0.893 396 V CB 1.731 33.068 31.823 -0.810 0.000 0.982 396 V HN 0.759 nan 8.190 nan 0.000 0.452 397 T N 4.481 118.916 114.554 -0.199 0.000 2.758 397 T HA 0.440 4.790 4.350 -0.000 0.000 0.285 397 T C -0.206 174.490 174.700 -0.007 0.000 0.981 397 T CA -0.324 61.726 62.100 -0.083 0.000 0.965 397 T CB 1.336 70.183 68.868 -0.035 0.000 0.927 397 T HN 0.344 nan 8.240 nan 0.000 0.448 398 V N 5.157 125.136 119.914 0.109 0.000 2.406 398 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 398 V C 0.456 176.698 176.094 0.248 0.000 1.043 398 V CA -0.787 61.676 62.300 0.273 0.000 0.915 398 V CB 0.738 32.873 31.823 0.520 0.000 0.988 398 V HN 0.804 nan 8.190 nan 0.000 0.466 399 N N 3.913 122.746 118.700 0.221 0.000 2.442 399 N HA 0.711 5.451 4.740 -0.000 0.000 0.274 399 N C -0.933 174.730 175.510 0.254 0.000 1.002 399 N CA -0.091 53.079 53.050 0.200 0.000 0.910 399 N CB 2.091 40.687 38.487 0.182 0.000 1.244 399 N HN 0.790 nan 8.380 nan 0.000 0.492 400 A N 1.988 124.931 122.820 0.204 0.000 2.572 400 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 400 A C -1.090 176.474 177.584 -0.033 0.000 1.072 400 A CA -0.559 51.519 52.037 0.068 0.000 0.691 400 A CB 1.312 20.255 19.000 -0.095 0.000 1.291 400 A HN 0.690 nan 8.150 nan 0.000 0.404 401 S N -0.198 115.331 115.700 -0.285 0.000 2.570 401 S HA 0.899 5.369 4.470 -0.000 0.000 0.270 401 S C -1.236 173.007 174.600 -0.595 0.000 1.149 401 S CA -0.641 57.408 58.200 -0.250 0.000 0.837 401 S CB 1.077 64.203 63.200 -0.124 0.000 1.124 401 S HN 0.788 nan 8.310 nan 0.000 0.465 402 F N 0.074 119.984 119.950 -0.068 0.000 2.578 402 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 402 F C -0.690 174.940 175.800 -0.283 0.000 1.094 402 F CA -0.931 56.984 58.000 -0.141 0.000 0.923 402 F CB 2.482 41.386 39.000 -0.159 0.000 1.230 402 F HN 0.496 nan 8.300 nan 0.000 0.450 403 V N 1.975 121.873 119.914 -0.026 0.000 2.525 403 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 403 V C 0.169 176.299 176.094 0.061 0.000 1.034 403 V CA -0.883 61.379 62.300 -0.063 0.000 0.863 403 V CB 1.668 33.470 31.823 -0.035 0.000 0.999 403 V HN 0.935 nan 8.190 nan 0.000 0.423 404 G N 3.437 112.351 108.800 0.191 0.000 2.467 404 G HA2 0.588 4.548 3.960 -0.000 0.000 0.257 404 G HA3 0.588 4.548 3.960 -0.000 0.000 0.257 404 G C -0.574 174.438 174.900 0.186 0.000 1.227 404 G CA -0.085 45.240 45.100 0.374 0.000 0.835 404 G HN 0.565 nan 8.290 nan 0.000 0.556 405 E N -0.358 119.923 120.200 0.135 0.000 2.392 405 E HA 0.592 4.942 4.350 -0.000 0.000 0.269 405 E C 0.784 177.424 176.600 0.067 0.000 0.924 405 E CA 0.225 56.665 56.400 0.067 0.000 0.784 405 E CB 1.847 31.555 29.700 0.013 0.000 1.292 405 E HN 1.000 nan 8.360 nan 0.000 0.447 406 G N 1.131 109.952 108.800 0.036 0.000 2.591 406 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.298 406 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.298 406 G C 0.941 175.861 174.900 0.034 0.000 1.195 406 G CA 0.677 45.793 45.100 0.026 0.000 0.989 406 G HN 0.703 nan 8.290 nan 0.000 0.551 407 G N -1.306 107.519 108.800 0.043 0.000 2.470 407 G HA2 0.083 4.043 3.960 -0.000 0.000 0.220 407 G HA3 0.083 4.043 3.960 -0.000 0.000 0.220 407 G C 1.327 176.161 174.900 -0.110 0.000 1.121 407 G CA 1.565 46.654 45.100 -0.019 0.000 0.766 407 G HN 0.630 nan 8.290 nan 0.000 0.553 408 Y N -0.588 119.649 120.300 -0.104 0.000 2.493 408 Y HA 0.288 4.838 4.550 -0.000 0.000 0.275 408 Y C 2.490 178.399 175.900 0.014 0.000 1.183 408 Y CA -0.319 57.712 58.100 -0.115 0.000 1.258 408 Y CB 0.296 38.655 38.460 -0.168 0.000 1.108 408 Y HN 0.081 nan 8.280 nan 0.000 0.521 409 R N 0.500 121.062 120.500 0.103 0.000 2.075 409 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 409 R C 0.041 176.407 176.300 0.109 0.000 1.126 409 R CA 1.074 57.242 56.100 0.114 0.000 0.963 409 R CB 0.100 30.436 30.300 0.060 0.000 0.858 409 R HN 0.170 nan 8.270 nan 0.000 0.435 410 I N 2.068 122.655 120.570 0.029 0.000 2.433 410 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 410 I C -0.486 175.584 176.117 -0.078 0.000 1.001 410 I CA -1.166 60.144 61.300 0.017 0.000 1.119 410 I CB 2.012 40.010 38.000 -0.004 0.000 1.289 410 I HN -0.092 nan 8.210 nan 0.000 0.438 411 V N 2.674 122.560 119.914 -0.047 0.000 2.667 411 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 411 V C 0.056 176.110 176.094 -0.066 0.000 1.048 411 V CA -0.427 61.769 62.300 -0.173 0.000 0.928 411 V CB 1.522 33.210 31.823 -0.225 0.000 1.004 411 V HN 0.829 nan 8.190 nan 0.000 0.444 412 S N 2.554 118.180 115.700 -0.122 0.000 2.704 412 S HA 0.697 5.167 4.470 -0.000 0.000 0.305 412 S C -1.997 172.604 174.600 0.003 0.000 1.107 412 S CA -1.564 56.609 58.200 -0.044 0.000 0.993 412 S CB 1.716 64.873 63.200 -0.071 0.000 1.110 412 S HN 0.577 nan 8.310 nan 0.000 0.534 413 P HA -0.023 nan 4.420 nan 0.000 0.221 413 P C 1.264 178.602 177.300 0.063 0.000 1.145 413 P CA 1.381 64.534 63.100 0.089 0.000 0.795 413 P CB -0.396 31.341 31.700 0.061 0.000 0.775 414 T N -5.000 109.552 114.554 -0.004 0.000 3.129 414 T HA 0.030 4.380 4.350 -0.000 0.000 0.251 414 T C 0.858 175.506 174.700 -0.086 0.000 1.117 414 T CA -0.247 61.838 62.100 -0.026 0.000 1.034 414 T CB -0.719 68.126 68.868 -0.039 0.000 0.968 414 T HN -0.031 nan 8.240 nan 0.000 0.526 415 Q N 2.835 122.525 119.800 -0.182 0.000 2.286 415 Q HA 0.201 4.541 4.340 -0.000 0.000 0.290 415 Q C 0.137 175.966 176.000 -0.285 0.000 1.049 415 Q CA 0.020 55.578 55.803 -0.408 0.000 0.923 415 Q CB 0.489 28.674 28.738 -0.921 0.000 1.183 415 Q HN 0.399 nan 8.270 nan 0.000 0.383 416 S N 3.924 119.522 115.700 -0.171 0.000 2.565 416 S HA 0.180 4.650 4.470 -0.000 0.000 0.274 416 S C -0.336 174.333 174.600 0.114 0.000 1.309 416 S CA -0.911 57.290 58.200 0.002 0.000 1.043 416 S CB 0.526 63.742 63.200 0.027 0.000 0.939 416 S HN 0.740 nan 8.310 nan 0.000 0.504 417 Q N 3.067 122.999 119.800 0.220 0.000 2.474 417 Q HA 0.297 4.637 4.340 -0.000 0.000 0.256 417 Q C -0.657 175.540 176.000 0.328 0.000 1.048 417 Q CA 0.033 56.010 55.803 0.291 0.000 0.922 417 Q CB 0.075 28.924 28.738 0.185 0.000 1.288 417 Q HN 0.704 nan 8.270 nan 0.000 0.484 418 F N -2.439 117.657 119.950 0.244 0.000 2.693 418 F HA 0.654 5.181 4.527 -0.000 0.000 0.309 418 F C -1.367 174.556 175.800 0.204 0.000 1.129 418 F CA -1.082 57.024 58.000 0.177 0.000 0.948 418 F CB 1.236 40.319 39.000 0.138 0.000 1.315 418 F HN 0.388 nan 8.300 nan 0.000 0.447 419 S N 1.796 117.705 115.700 0.348 0.000 2.472 419 S HA 0.713 5.183 4.470 -0.000 0.000 0.303 419 S C -0.894 173.905 174.600 0.333 0.000 1.099 419 S CA -0.731 57.606 58.200 0.228 0.000 1.077 419 S CB 1.242 64.503 63.200 0.102 0.000 1.031 419 S HN 0.600 nan 8.310 nan 0.000 0.487 420 L N 4.681 126.110 121.223 0.343 0.000 2.283 420 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 420 L C -0.811 176.199 176.870 0.234 0.000 1.033 420 L CA -0.330 54.711 54.840 0.335 0.000 0.848 420 L CB 0.507 42.852 42.059 0.478 0.000 1.226 420 L HN 0.503 nan 8.230 nan 0.000 0.429 421 I N 3.547 124.190 120.570 0.123 0.000 2.331 421 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 421 I C 0.128 176.235 176.117 -0.017 0.000 0.998 421 I CA -0.270 61.049 61.300 0.032 0.000 1.267 421 I CB 1.448 39.445 38.000 -0.005 0.000 1.386 421 I HN 0.495 nan 8.210 nan 0.000 0.476 422 M N 5.984 125.543 119.600 -0.067 0.000 2.113 422 M HA 0.347 4.827 4.480 -0.000 0.000 0.352 422 M C -0.507 175.590 176.300 -0.338 0.000 1.170 422 M CA -0.215 54.919 55.300 -0.277 0.000 1.053 422 M CB 0.842 33.263 32.600 -0.297 0.000 1.601 422 M HN 0.507 nan 8.290 nan 0.000 0.459 423 E N 3.165 123.115 120.200 -0.416 0.000 2.151 423 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 423 E C -1.504 174.880 176.600 -0.360 0.000 0.936 423 E CA -0.315 55.935 56.400 -0.250 0.000 0.777 423 E CB 1.630 31.250 29.700 -0.132 0.000 1.108 423 E HN 0.396 nan 8.360 nan 0.000 0.401 424 F N 1.840 121.835 119.950 0.076 0.000 2.522 424 F HA 0.190 4.717 4.527 -0.000 0.000 0.324 424 F C 0.727 176.624 175.800 0.161 0.000 1.077 424 F CA -1.132 56.962 58.000 0.157 0.000 0.944 424 F CB 1.164 40.312 39.000 0.248 0.000 1.175 424 F HN 0.404 nan 8.300 nan 0.000 0.468 425 D N 0.901 121.525 120.400 0.373 0.000 2.414 425 D HA -0.001 4.639 4.640 -0.000 0.000 0.259 425 D C 1.006 177.413 176.300 0.179 0.000 1.269 425 D CA -0.377 53.752 54.000 0.215 0.000 1.028 425 D CB 0.339 41.275 40.800 0.227 0.000 1.093 425 D HN 0.618 nan 8.370 nan 0.000 0.545 426 Q N -0.491 119.226 119.800 -0.139 0.000 2.437 426 Q HA -0.101 4.239 4.340 -0.000 0.000 0.210 426 Q C 0.675 176.523 176.000 -0.252 0.000 0.972 426 Q CA 1.064 56.669 55.803 -0.329 0.000 0.903 426 Q CB -0.515 27.850 28.738 -0.622 0.000 0.967 426 Q HN 0.536 nan 8.270 nan 0.000 0.486 427 F N 0.131 120.249 119.950 0.280 0.000 2.639 427 F HA 0.482 5.009 4.527 -0.000 0.000 0.302 427 F C 1.399 177.383 175.800 0.306 0.000 1.097 427 F CA -0.006 58.144 58.000 0.251 0.000 1.294 427 F CB 0.643 39.746 39.000 0.172 0.000 1.027 427 F HN 0.191 nan 8.300 nan 0.000 0.550 428 G N 0.410 109.492 108.800 0.471 0.000 2.143 428 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.249 428 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.249 428 G C 0.125 175.432 174.900 0.678 0.000 0.981 428 G CA -0.385 44.963 45.100 0.413 0.000 0.665 428 G HN 0.405 nan 8.290 nan 0.000 0.528 429 Q N -0.294 119.920 119.800 0.689 0.000 2.279 429 Q HA 0.557 4.897 4.340 -0.000 0.000 0.256 429 Q C 0.270 176.644 176.000 0.624 0.000 0.937 429 Q CA -0.828 55.406 55.803 0.718 0.000 0.933 429 Q CB 1.910 30.948 28.738 0.500 0.000 1.189 429 Q HN 0.327 nan 8.270 nan 0.000 0.417 430 L N 3.277 124.846 121.223 0.577 0.000 2.513 430 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 430 L C -0.371 176.512 176.870 0.020 0.000 1.187 430 L CA 0.964 55.822 54.840 0.029 0.000 0.895 430 L CB 0.263 42.125 42.059 -0.328 0.000 1.147 430 L HN 0.651 nan 8.230 nan 0.000 0.483 431 M N 2.814 122.361 119.600 -0.088 0.000 2.197 431 M HA 0.166 4.646 4.480 -0.000 0.000 0.305 431 M C 1.450 177.701 176.300 -0.081 0.000 1.162 431 M CA 0.231 55.510 55.300 -0.034 0.000 1.099 431 M CB 1.335 33.918 32.600 -0.029 0.000 1.430 431 M HN 0.781 nan 8.290 nan 0.000 0.481 432 S N -1.856 113.814 115.700 -0.050 0.000 2.558 432 S HA -0.051 4.419 4.470 -0.000 0.000 0.217 432 S C 1.358 175.895 174.600 -0.105 0.000 0.975 432 S CA 0.791 58.948 58.200 -0.072 0.000 0.912 432 S CB -0.722 62.450 63.200 -0.046 0.000 0.776 432 S HN 0.887 nan 8.310 nan 0.000 0.526 433 T N -1.744 112.753 114.554 -0.096 0.000 3.057 433 T HA 0.357 4.707 4.350 -0.000 0.000 0.254 433 T C 1.119 175.760 174.700 -0.099 0.000 1.094 433 T CA 0.286 62.331 62.100 -0.091 0.000 1.088 433 T CB -0.429 68.401 68.868 -0.063 0.000 0.934 433 T HN 0.403 nan 8.240 nan 0.000 0.497 434 G N 0.957 109.686 108.800 -0.117 0.000 2.616 434 G HA2 0.304 4.264 3.960 -0.000 0.000 0.268 434 G HA3 0.304 4.264 3.960 -0.000 0.000 0.268 434 G C 0.402 175.266 174.900 -0.060 0.000 1.213 434 G CA -0.605 44.437 45.100 -0.096 0.000 0.926 434 G HN 0.274 nan 8.290 nan 0.000 0.523 435 N N -1.176 117.528 118.700 0.007 0.000 2.223 435 N HA -0.036 4.704 4.740 -0.000 0.000 0.185 435 N C 0.465 176.068 175.510 0.155 0.000 1.016 435 N CA 0.820 53.928 53.050 0.097 0.000 0.863 435 N CB -0.020 38.551 38.487 0.141 0.000 0.983 435 N HN 0.389 nan 8.380 nan 0.000 0.429 436 I N 0.762 121.372 120.570 0.067 0.000 2.406 436 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 436 I C -0.797 175.243 176.117 -0.129 0.000 0.999 436 I CA -0.900 60.419 61.300 0.030 0.000 1.124 436 I CB 1.554 39.566 38.000 0.021 0.000 1.289 436 I HN 0.157 nan 8.210 nan 0.000 0.441 437 N N 1.750 120.386 118.700 -0.107 0.000 2.934 437 N HA 0.222 4.962 4.740 -0.000 0.000 0.253 437 N C 0.308 175.759 175.510 -0.098 0.000 1.466 437 N CA -0.643 52.310 53.050 -0.163 0.000 0.858 437 N CB 0.934 39.335 38.487 -0.144 0.000 1.459 437 N HN 0.357 nan 8.380 nan 0.000 0.532 438 S N -2.055 113.604 115.700 -0.068 0.000 2.500 438 S HA -0.173 4.296 4.470 -0.000 0.000 0.239 438 S C 1.382 176.019 174.600 0.060 0.000 0.989 438 S CA 1.265 59.487 58.200 0.037 0.000 0.951 438 S CB -1.404 61.838 63.200 0.070 0.000 0.759 438 S HN 0.833 nan 8.310 nan 0.000 0.523 439 T N -0.275 114.290 114.554 0.018 0.000 3.113 439 T HA 0.074 4.424 4.350 -0.000 0.000 0.263 439 T C 0.899 175.651 174.700 0.087 0.000 1.143 439 T CA 0.747 62.867 62.100 0.034 0.000 1.090 439 T CB -0.831 68.023 68.868 -0.025 0.000 0.922 439 T HN 0.659 nan 8.240 nan 0.000 0.521 440 T N -0.918 113.702 114.554 0.110 0.000 2.940 440 T HA 0.484 4.834 4.350 -0.000 0.000 0.288 440 T C -0.268 174.523 174.700 0.151 0.000 1.045 440 T CA -0.745 61.431 62.100 0.127 0.000 1.018 440 T CB 1.267 70.217 68.868 0.137 0.000 1.151 440 T HN 0.028 nan 8.240 nan 0.000 0.529 441 T N 3.132 117.760 114.554 0.123 0.000 2.792 441 T HA 0.210 4.560 4.350 -0.000 0.000 0.286 441 T C -0.787 174.045 174.700 0.219 0.000 0.970 441 T CA -0.033 62.141 62.100 0.123 0.000 1.187 441 T CB -0.653 68.236 68.868 0.035 0.000 0.915 441 T HN 0.564 nan 8.240 nan 0.000 0.529 442 W N 2.353 123.662 121.300 0.014 0.000 3.573 442 W HA 0.508 5.168 4.660 0.000 0.000 0.306 442 W C -0.436 176.120 176.519 0.063 0.000 1.227 442 W CA -0.575 56.779 57.345 0.016 0.000 1.212 442 W CB 1.691 31.172 29.460 0.036 0.000 1.331 442 W HN 0.954 nan 8.180 nan 0.000 0.524 443 G N 2.437 110.815 108.800 -0.702 0.000 2.335 443 G HA2 0.148 4.108 3.960 -0.000 0.000 0.291 443 G HA3 0.148 4.108 3.960 -0.000 0.000 0.291 443 G C -1.763 172.789 174.900 -0.580 0.000 1.261 443 G CA -0.925 43.843 45.100 -0.552 0.000 0.871 443 G HN 0.505 nan 8.290 nan 0.000 0.491 444 E N 0.254 120.284 120.200 -0.283 0.000 2.283 444 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 444 E C -0.284 176.237 176.600 -0.131 0.000 1.027 444 E CA -0.557 55.687 56.400 -0.261 0.000 0.843 444 E CB 0.910 30.613 29.700 0.006 0.000 1.062 444 E HN 0.431 nan 8.360 nan 0.000 0.401 445 K N 5.808 125.988 120.400 -0.366 0.000 2.264 445 K HA 0.302 4.622 4.320 -0.000 0.000 0.277 445 K C -2.410 174.047 176.600 -0.240 0.000 1.067 445 K CA -2.147 53.877 56.287 -0.438 0.000 0.900 445 K CB 0.874 32.605 32.500 -1.282 0.000 1.124 445 K HN 0.322 nan 8.250 nan 0.000 0.469 446 P HA -0.052 nan 4.420 nan 0.000 0.268 446 P C -1.013 176.289 177.300 0.003 0.000 1.205 446 P CA -0.304 62.797 63.100 0.001 0.000 0.771 446 P CB 0.356 32.085 31.700 0.048 0.000 0.858 447 W N 3.061 124.295 121.300 -0.110 0.000 2.347 447 W HA 0.323 4.983 4.660 -0.000 0.000 0.333 447 W C 1.229 177.710 176.519 -0.063 0.000 1.383 447 W CA 2.228 59.514 57.345 -0.098 0.000 1.283 447 W CB -0.040 29.374 29.460 -0.077 0.000 1.253 447 W HN 0.794 nan 8.180 nan 0.000 0.563 448 G N 3.217 111.759 108.800 -0.430 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 -0.420 174.371 174.900 -0.181 0.000 0.996 448 G CA 0.122 45.023 45.100 -0.333 0.000 0.632 448 G HN 1.077 nan 8.290 nan 0.000 0.503 449 N N -1.146 117.481 118.700 -0.122 0.000 3.039 449 N HA 0.493 5.233 4.740 -0.000 0.000 0.257 449 N C -0.435 175.086 175.510 0.020 0.000 1.497 449 N CA -0.836 52.189 53.050 -0.041 0.000 0.861 449 N CB 0.129 38.624 38.487 0.012 0.000 1.479 449 N HN -0.143 nan 8.380 nan 0.000 0.547 450 N N -0.728 118.044 118.700 0.120 0.000 2.273 450 N HA 0.109 4.849 4.740 -0.000 0.000 0.231 450 N C -0.425 175.296 175.510 0.352 0.000 1.134 450 N CA 0.025 53.273 53.050 0.330 0.000 0.856 450 N CB -0.059 38.590 38.487 0.270 0.000 1.068 450 N HN 0.807 nan 8.380 nan 0.000 0.510 451 T N -2.100 112.595 114.554 0.235 0.000 2.766 451 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 451 T C 0.403 175.278 174.700 0.292 0.000 1.024 451 T CA -0.421 61.791 62.100 0.186 0.000 1.018 451 T CB 1.357 70.295 68.868 0.117 0.000 1.002 451 T HN -0.194 nan 8.240 nan 0.000 0.532 452 V N 2.609 122.630 119.914 0.179 0.000 2.376 452 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 452 V C -0.419 175.751 176.094 0.127 0.000 1.015 452 V CA -0.864 61.541 62.300 0.176 0.000 0.834 452 V CB 1.323 33.156 31.823 0.017 0.000 1.001 452 V HN 0.821 nan 8.190 nan 0.000 0.428 453 Q N 7.013 126.896 119.800 0.139 0.000 2.360 453 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 453 Q C -1.772 174.376 176.000 0.247 0.000 0.975 453 Q CA -2.008 53.892 55.803 0.162 0.000 0.912 453 Q CB 2.025 30.860 28.738 0.162 0.000 1.212 453 Q HN 0.457 nan 8.270 nan 0.000 0.452 454 P HA -0.012 nan 4.420 nan 0.000 0.239 454 P C 0.282 177.765 177.300 0.305 0.000 1.188 454 P CA 0.145 63.431 63.100 0.311 0.000 0.794 454 P CB 0.681 32.502 31.700 0.202 0.000 0.937 455 R N 2.104 122.705 120.500 0.168 0.000 2.404 455 R HA 0.174 4.514 4.340 -0.000 0.000 0.315 455 R C -2.078 174.068 176.300 -0.257 0.000 1.032 455 R CA -1.379 54.719 56.100 -0.003 0.000 0.992 455 R CB -0.086 30.211 30.300 -0.005 0.000 0.959 455 R HN 0.091 nan 8.270 nan 0.000 0.428 456 P HA 0.067 nan 4.420 nan 0.000 0.272 456 P C -0.920 175.765 177.300 -1.025 0.000 1.223 456 P CA -0.289 61.965 63.100 -1.410 0.000 0.784 456 P CB 1.296 32.504 31.700 -0.821 0.000 0.923 457 S N -0.560 114.301 115.700 -1.398 0.000 2.595 457 S HA 0.371 4.841 4.470 -0.000 0.000 0.281 457 S C 0.972 175.310 174.600 -0.436 0.000 1.117 457 S CA -0.464 57.329 58.200 -0.678 0.000 0.873 457 S CB 0.445 63.356 63.200 -0.482 0.000 1.108 457 S HN 0.646 nan 8.310 nan 0.000 0.477 458 H N 1.083 120.081 119.070 -0.121 0.000 2.456 458 H HA -0.033 4.523 4.556 -0.000 0.000 0.296 458 H C 1.793 177.186 175.328 0.109 0.000 1.079 458 H CA 2.221 58.278 56.048 0.015 0.000 1.322 458 H CB -1.083 28.687 29.762 0.014 0.000 1.388 458 H HN 0.618 nan 8.280 nan 0.000 0.538 459 T N -3.226 111.105 114.554 -0.370 0.000 2.929 459 T HA -0.196 4.154 4.350 -0.000 0.000 0.271 459 T C 1.362 176.186 174.700 0.208 0.000 1.085 459 T CA 0.872 62.945 62.100 -0.045 0.000 1.125 459 T CB -0.528 68.282 68.868 -0.097 0.000 0.874 459 T HN 0.430 nan 8.240 nan 0.000 0.494 460 W N 2.142 123.417 121.300 -0.042 0.000 2.374 460 W HA 0.175 4.835 4.660 -0.000 0.000 0.288 460 W C 2.455 178.977 176.519 0.005 0.000 1.218 460 W CA 0.013 57.361 57.345 0.006 0.000 1.245 460 W CB -0.656 28.849 29.460 0.075 0.000 1.126 460 W HN 0.302 nan 8.180 nan 0.000 0.545 461 K N 0.437 120.999 120.400 0.270 0.000 2.152 461 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 461 K C 1.841 178.447 176.600 0.009 0.000 1.048 461 K CA 1.177 57.543 56.287 0.131 0.000 0.933 461 K CB -0.448 32.169 32.500 0.195 0.000 0.721 461 K HN 0.135 nan 8.250 nan 0.000 0.447 462 L N 0.097 121.349 121.223 0.049 0.000 2.353 462 L HA -0.196 4.144 4.340 -0.000 0.000 0.220 462 L C 1.992 178.838 176.870 -0.041 0.000 1.133 462 L CA 0.476 55.322 54.840 0.010 0.000 0.798 462 L CB -0.311 41.764 42.059 0.027 0.000 0.922 462 L HN 0.336 nan 8.230 nan 0.000 0.445 463 C N -0.660 118.596 119.300 -0.074 0.000 2.626 463 C HA 0.151 4.611 4.460 -0.000 0.000 0.266 463 C C 1.365 176.286 174.990 -0.114 0.000 1.317 463 C CA -0.549 58.406 59.018 -0.104 0.000 1.716 463 C CB -0.649 27.016 27.740 -0.124 0.000 1.819 463 C HN 0.288 nan 8.230 nan 0.000 0.578 464 M N 2.494 121.940 119.600 -0.257 0.000 2.255 464 M HA 0.265 4.745 4.480 -0.000 0.000 0.336 464 M C -2.380 173.816 176.300 -0.174 0.000 1.135 464 M CA -2.893 52.099 55.300 -0.515 0.000 1.145 464 M CB -0.203 31.601 32.600 -1.325 0.000 1.473 464 M HN -0.135 nan 8.290 nan 0.000 0.462 465 P HA -0.013 nan 4.420 nan 0.000 0.269 465 P C -0.229 177.212 177.300 0.235 0.000 1.252 465 P CA -0.146 62.933 63.100 -0.034 0.000 0.780 465 P CB -0.130 31.199 31.700 -0.619 0.000 0.829 466 N N 4.175 123.079 118.700 0.341 0.000 2.160 466 N HA -0.160 4.580 4.740 -0.000 0.000 0.283 466 N C 1.610 177.274 175.510 0.257 0.000 1.363 466 N CA 0.346 53.538 53.050 0.237 0.000 0.848 466 N CB 0.513 39.074 38.487 0.123 0.000 1.127 466 N HN 0.433 nan 8.380 nan 0.000 0.493 467 R N 2.941 123.602 120.500 0.269 0.000 2.189 467 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 467 R C 1.450 177.801 176.300 0.085 0.000 1.092 467 R CA 1.108 57.333 56.100 0.208 0.000 0.989 467 R CB -0.066 30.329 30.300 0.159 0.000 0.876 467 R HN 0.615 nan 8.270 nan 0.000 0.457 468 E N 1.076 121.300 120.200 0.041 0.000 2.086 468 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 468 E C 1.888 178.439 176.600 -0.081 0.000 0.975 468 E CA 0.719 57.112 56.400 -0.012 0.000 0.813 468 E CB 0.265 29.959 29.700 -0.011 0.000 0.768 468 E HN 0.204 nan 8.360 nan 0.000 0.457 469 V N 0.486 120.295 119.914 -0.174 0.000 2.295 469 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 469 V C 0.866 176.664 176.094 -0.493 0.000 1.049 469 V CA 1.518 63.570 62.300 -0.413 0.000 1.024 469 V CB -0.429 30.978 31.823 -0.693 0.000 0.648 469 V HN 0.318 nan 8.190 nan 0.000 0.447 470 Y N 0.366 120.676 120.300 0.017 0.000 2.883 470 Y HA 0.256 4.806 4.550 -0.000 0.000 0.385 470 Y C 1.874 177.770 175.900 -0.007 0.000 1.067 470 Y CA -0.193 57.904 58.100 -0.005 0.000 1.682 470 Y CB -0.449 37.994 38.460 -0.029 0.000 1.606 470 Y HN 0.230 nan 8.280 nan 0.000 0.508 471 S N -1.749 113.987 115.700 0.059 0.000 2.481 471 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 471 S C 0.982 175.600 174.600 0.030 0.000 0.996 471 S CA 0.653 58.873 58.200 0.033 0.000 0.942 471 S CB -0.322 62.880 63.200 0.003 0.000 0.768 471 S HN 0.475 nan 8.310 nan 0.000 0.520 472 T N -0.494 114.086 114.554 0.044 0.000 2.907 472 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 472 T C -3.511 171.220 174.700 0.052 0.000 1.043 472 T CA -2.317 59.802 62.100 0.031 0.000 1.003 472 T CB 1.564 70.442 68.868 0.016 0.000 1.084 472 T HN -0.117 nan 8.240 nan 0.000 0.483 473 P HA 0.499 nan 4.420 nan 0.000 0.268 473 P C -1.007 176.294 177.300 0.002 0.000 1.205 473 P CA -0.304 62.791 63.100 -0.009 0.000 0.771 473 P CB 0.461 32.135 31.700 -0.043 0.000 0.858 474 A N 1.890 124.693 122.820 -0.029 0.000 2.350 474 A HA 0.892 5.212 4.320 -0.000 0.000 0.318 474 A C -0.949 176.563 177.584 -0.121 0.000 1.132 474 A CA -0.487 51.537 52.037 -0.021 0.000 0.811 474 A CB 1.540 20.592 19.000 0.087 0.000 1.313 474 A HN 0.567 nan 8.150 nan 0.000 0.454 475 A N 0.013 122.777 122.820 -0.093 0.000 2.572 475 A HA 0.812 5.132 4.320 -0.000 0.000 0.295 475 A C -0.672 176.853 177.584 -0.099 0.000 1.072 475 A CA -0.429 51.523 52.037 -0.142 0.000 0.691 475 A CB 1.415 20.342 19.000 -0.121 0.000 1.291 475 A HN 0.967 nan 8.150 nan 0.000 0.404 476 T N 1.867 116.332 114.554 -0.148 0.000 2.881 476 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 476 T C -0.727 173.964 174.700 -0.016 0.000 0.990 476 T CA 0.008 62.092 62.100 -0.026 0.000 0.976 476 T CB 0.941 69.876 68.868 0.111 0.000 0.970 476 T HN 0.662 nan 8.240 nan 0.000 0.438 477 I N 4.092 124.684 120.570 0.037 0.000 2.306 477 I HA 0.512 4.682 4.170 -0.000 0.000 0.288 477 I C 0.156 176.341 176.117 0.114 0.000 1.036 477 I CA -0.127 61.201 61.300 0.046 0.000 1.221 477 I CB 0.307 38.305 38.000 -0.004 0.000 1.385 477 I HN 0.656 nan 8.210 nan 0.000 0.472 478 S N 7.205 123.024 115.700 0.198 0.000 2.593 478 S HA 0.505 4.975 4.470 -0.000 0.000 0.297 478 S C -0.008 174.645 174.600 0.089 0.000 1.112 478 S CA -0.899 57.392 58.200 0.152 0.000 1.043 478 S CB 1.554 64.851 63.200 0.162 0.000 1.054 478 S HN 0.831 nan 8.310 nan 0.000 0.516 479 R N 0.651 121.181 120.500 0.050 0.000 2.697 479 R HA 0.213 4.553 4.340 -0.000 0.000 0.265 479 R C -0.850 175.479 176.300 0.048 0.000 1.009 479 R CA 0.140 56.261 56.100 0.034 0.000 1.099 479 R CB -0.122 30.191 30.300 0.021 0.000 0.965 479 R HN 0.719 nan 8.270 nan 0.000 0.428 480 C N 4.887 124.219 119.300 0.053 0.000 2.789 480 C HA 0.486 4.946 4.460 -0.000 0.000 0.324 480 C C 0.407 175.440 174.990 0.072 0.000 1.042 480 C CA -0.194 58.876 59.018 0.087 0.000 1.396 480 C CB -0.188 27.642 27.740 0.150 0.000 1.870 480 C HN 1.010 nan 8.230 nan 0.000 0.470 481 G N 4.661 113.493 108.800 0.053 0.000 2.491 481 G HA2 0.471 4.431 3.960 -0.000 0.000 0.238 481 G HA3 0.471 4.431 3.960 -0.000 0.000 0.238 481 G C -0.678 174.254 174.900 0.053 0.000 1.277 481 G CA -0.133 44.993 45.100 0.044 0.000 0.851 481 G HN 0.842 nan 8.290 nan 0.000 0.573 482 L N 1.374 122.633 121.223 0.060 0.000 2.346 482 L HA 0.302 4.642 4.340 -0.000 0.000 0.276 482 L C 0.246 177.145 176.870 0.048 0.000 1.006 482 L CA -0.794 54.087 54.840 0.067 0.000 0.817 482 L CB 1.917 44.062 42.059 0.142 0.000 1.272 482 L HN 0.604 nan 8.230 nan 0.000 0.421 483 D N 1.142 121.558 120.400 0.027 0.000 2.702 483 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 483 D C 1.163 177.471 176.300 0.014 0.000 1.164 483 D CA 1.002 55.014 54.000 0.019 0.000 0.638 483 D CB -0.190 40.631 40.800 0.035 0.000 1.041 483 D HN 0.617 nan 8.370 nan 0.000 0.422 484 S N -0.972 114.733 115.700 0.009 0.000 2.382 484 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 484 S C 2.135 176.737 174.600 0.002 0.000 1.027 484 S CA 1.051 59.255 58.200 0.008 0.000 0.991 484 S CB 0.036 63.239 63.200 0.005 0.000 0.823 484 S HN 0.543 nan 8.310 nan 0.000 0.469 485 I N 1.749 122.316 120.570 -0.004 0.000 2.142 485 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 485 I C 2.750 178.866 176.117 -0.002 0.000 1.078 485 I CA 1.208 62.504 61.300 -0.007 0.000 1.343 485 I CB -0.558 37.434 38.000 -0.013 0.000 1.046 485 I HN 0.264 nan 8.210 nan 0.000 0.405 486 A N 0.599 123.419 122.820 -0.000 0.000 1.902 486 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 486 A C 2.241 179.829 177.584 0.007 0.000 1.181 486 A CA 2.111 54.150 52.037 0.003 0.000 0.623 486 A CB -1.030 17.974 19.000 0.006 0.000 0.818 486 A HN 0.402 nan 8.150 nan 0.000 0.443 487 V N -3.302 116.619 119.914 0.011 0.000 3.623 487 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 487 V C 0.495 176.595 176.094 0.011 0.000 1.248 487 V CA 1.024 63.332 62.300 0.014 0.000 1.156 487 V CB -0.716 31.120 31.823 0.021 0.000 0.870 487 V HN 0.526 nan 8.190 nan 0.000 0.453 488 D N 1.199 121.603 120.400 0.007 0.000 2.708 488 D HA -0.139 4.501 4.640 -0.000 0.000 0.236 488 D C 1.260 177.563 176.300 0.006 0.000 1.146 488 D CA 1.472 55.474 54.000 0.005 0.000 0.662 488 D CB -1.480 39.322 40.800 0.004 0.000 1.059 488 D HN 1.550 nan 8.370 nan 0.000 0.428 489 G N -1.287 107.518 108.800 0.008 0.000 2.225 489 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.267 489 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.267 489 G C 0.613 175.520 174.900 0.012 0.000 1.024 489 G CA 0.805 45.910 45.100 0.009 0.000 0.784 489 G HN 1.509 nan 8.290 nan 0.000 0.507 490 A N 0.034 122.862 122.820 0.014 0.000 2.587 490 A HA 0.479 4.799 4.320 -0.000 0.000 0.235 490 A C 0.143 177.737 177.584 0.017 0.000 1.044 490 A CA 0.357 52.403 52.037 0.015 0.000 0.754 490 A CB 0.374 19.384 19.000 0.017 0.000 0.968 490 A HN 0.216 nan 8.150 nan 0.000 0.509 491 P HA -0.106 nan 4.420 nan 0.000 0.218 491 P C 1.101 178.411 177.300 0.018 0.000 1.149 491 P CA 1.703 64.811 63.100 0.015 0.000 0.817 491 P CB 0.063 31.770 31.700 0.012 0.000 0.785 492 S N -1.503 114.209 115.700 0.020 0.000 2.763 492 S HA 0.192 4.662 4.470 -0.000 0.000 0.237 492 S C 1.046 175.666 174.600 0.033 0.000 0.966 492 S CA -0.321 57.894 58.200 0.024 0.000 1.017 492 S CB -0.573 62.641 63.200 0.024 0.000 0.780 492 S HN -0.047 nan 8.310 nan 0.000 0.476 493 R N 0.831 121.351 120.500 0.034 0.000 2.629 493 R HA 0.383 4.723 4.340 -0.000 0.000 0.386 493 R C -0.628 175.701 176.300 0.047 0.000 1.071 493 R CA -0.079 56.048 56.100 0.046 0.000 1.104 493 R CB 0.581 30.906 30.300 0.042 0.000 1.370 493 R HN 0.292 nan 8.270 nan 0.000 0.574 494 S N 1.390 117.110 115.700 0.033 0.000 2.475 494 S HA 0.579 5.049 4.470 -0.000 0.000 0.298 494 S C 0.551 175.150 174.600 -0.003 0.000 1.119 494 S CA -0.733 57.482 58.200 0.024 0.000 1.085 494 S CB 1.754 64.964 63.200 0.017 0.000 1.028 494 S HN 0.287 nan 8.310 nan 0.000 0.489 495 I N -0.633 119.921 120.570 -0.027 0.000 3.709 495 I HA 0.731 4.901 4.170 -0.000 0.000 0.274 495 I C -0.992 175.080 176.117 -0.075 0.000 1.240 495 I CA -0.986 60.236 61.300 -0.130 0.000 1.076 495 I CB 1.028 38.801 38.000 -0.379 0.000 1.389 495 I HN 0.240 nan 8.210 nan 0.000 0.529 496 D N 0.696 121.026 120.400 -0.117 0.000 2.350 496 D HA 0.427 5.067 4.640 -0.000 0.000 0.245 496 D C -1.611 174.650 176.300 -0.065 0.000 1.036 496 D CA -0.076 53.892 54.000 -0.054 0.000 0.848 496 D CB 2.202 42.968 40.800 -0.057 0.000 1.307 496 D HN 0.677 nan 8.370 nan 0.000 0.469 497 C N 3.248 122.532 119.300 -0.028 0.000 2.369 497 C HA 0.700 5.160 4.460 -0.000 0.000 0.322 497 C C -0.558 174.394 174.990 -0.065 0.000 1.258 497 C CA -0.642 58.278 59.018 -0.163 0.000 1.487 497 C CB -0.083 27.600 27.740 -0.096 0.000 2.165 497 C HN 0.653 nan 8.230 nan 0.000 0.483 498 M N 6.351 125.820 119.600 -0.220 0.000 2.243 498 M HA 0.539 5.019 4.480 -0.000 0.000 0.324 498 M C -1.363 174.692 176.300 -0.408 0.000 1.031 498 M CA -0.692 54.473 55.300 -0.226 0.000 0.949 498 M CB 1.258 33.751 32.600 -0.178 0.000 1.615 498 M HN 0.730 nan 8.290 nan 0.000 0.430 499 L N 6.693 127.513 121.223 -0.673 0.000 2.305 499 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 499 L C -1.241 175.301 176.870 -0.548 0.000 1.085 499 L CA 0.195 54.526 54.840 -0.848 0.000 0.813 499 L CB 0.811 42.023 42.059 -1.412 0.000 1.157 499 L HN 0.647 nan 8.230 nan 0.000 0.436 500 I N 6.270 126.561 120.570 -0.466 0.000 2.389 500 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 500 I C -0.520 175.379 176.117 -0.363 0.000 0.999 500 I CA -0.420 60.679 61.300 -0.336 0.000 1.129 500 I CB 1.452 39.312 38.000 -0.234 0.000 1.288 500 I HN 0.438 nan 8.210 nan 0.000 0.444 501 I N 6.558 126.903 120.570 -0.375 0.000 2.315 501 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 501 I C 0.081 176.024 176.117 -0.291 0.000 1.006 501 I CA -0.299 60.720 61.300 -0.468 0.000 1.265 501 I CB 0.590 38.134 38.000 -0.761 0.000 1.387 501 I HN 0.618 nan 8.210 nan 0.000 0.475 502 N N 3.532 122.107 118.700 -0.208 0.000 2.740 502 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 502 N C -0.104 175.367 175.510 -0.065 0.000 1.062 502 N CA 0.737 53.739 53.050 -0.081 0.000 0.704 502 N CB -0.939 37.542 38.487 -0.011 0.000 0.968 502 N HN 0.596 nan 8.380 nan 0.000 0.547 503 K N 0.942 121.291 120.400 -0.085 0.000 2.339 503 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 503 K C -2.299 174.273 176.600 -0.047 0.000 1.050 503 K CA -1.353 54.896 56.287 -0.064 0.000 0.956 503 K CB 0.634 33.090 32.500 -0.075 0.000 0.990 503 K HN -0.100 nan 8.250 nan 0.000 0.475 504 P HA 0.017 nan 4.420 nan 0.000 0.266 504 P C -1.464 175.817 177.300 -0.033 0.000 1.195 504 P CA 0.132 63.211 63.100 -0.036 0.000 0.768 504 P CB 0.604 32.284 31.700 -0.033 0.000 0.838 505 K N 2.445 122.827 120.400 -0.031 0.000 2.589 505 K HA 0.536 4.856 4.320 -0.000 0.000 0.253 505 K C 0.413 176.996 176.600 -0.028 0.000 0.974 505 K CA 0.209 56.479 56.287 -0.028 0.000 0.835 505 K CB 0.814 33.297 32.500 -0.029 0.000 1.272 505 K HN 0.577 nan 8.250 nan 0.000 0.444 506 G N 1.830 110.615 108.800 -0.026 0.000 2.634 506 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.309 506 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.309 506 G C 0.487 175.371 174.900 -0.026 0.000 1.265 506 G CA 0.725 45.810 45.100 -0.024 0.000 0.998 506 G HN 1.400 nan 8.290 nan 0.000 0.551 507 V N -1.594 118.305 119.914 -0.024 0.000 3.342 507 V HA 0.752 4.872 4.120 -0.000 0.000 0.322 507 V C 1.221 177.296 176.094 -0.031 0.000 1.370 507 V CA 0.768 63.052 62.300 -0.026 0.000 1.170 507 V CB -0.351 31.462 31.823 -0.016 0.000 1.101 507 V HN 2.080 nan 8.190 nan 0.000 0.442 508 A N 0.601 123.404 122.820 -0.029 0.000 2.407 508 A HA 0.533 4.853 4.320 -0.000 0.000 0.248 508 A C 1.254 178.797 177.584 -0.068 0.000 1.082 508 A CA 0.699 52.725 52.037 -0.018 0.000 0.785 508 A CB 0.467 19.469 19.000 0.003 0.000 1.020 508 A HN 0.446 nan 8.150 nan 0.000 0.489 509 T N 0.549 115.033 114.554 -0.117 0.000 3.010 509 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 509 T C -0.344 174.065 174.700 -0.484 0.000 1.047 509 T CA 1.330 63.219 62.100 -0.352 0.000 1.140 509 T CB -0.209 68.332 68.868 -0.544 0.000 0.885 509 T HN 0.559 nan 8.240 nan 0.000 0.464 510 Y N 1.439 121.786 120.300 0.078 0.000 2.446 510 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 510 Y C 0.309 176.304 175.900 0.158 0.000 0.984 510 Y CA -1.562 56.587 58.100 0.080 0.000 1.058 510 Y CB 1.660 40.154 38.460 0.057 0.000 1.220 510 Y HN -0.069 nan 8.280 nan 0.000 0.455 511 T N 0.825 115.508 114.554 0.215 0.000 2.900 511 T HA 0.839 5.188 4.350 -0.000 0.000 0.295 511 T C -1.375 173.338 174.700 0.021 0.000 1.044 511 T CA -0.834 61.343 62.100 0.129 0.000 0.995 511 T CB 1.102 69.975 68.868 0.008 0.000 1.072 511 T HN 0.558 nan 8.240 nan 0.000 0.473 512 L N 2.140 123.374 121.223 0.019 0.000 2.381 512 L HA 0.622 4.962 4.340 -0.000 0.000 0.274 512 L C -0.412 176.303 176.870 -0.259 0.000 0.988 512 L CA -0.824 53.910 54.840 -0.177 0.000 0.824 512 L CB 2.585 44.591 42.059 -0.088 0.000 1.263 512 L HN 0.810 nan 8.230 nan 0.000 0.410 513 T N 2.523 116.836 114.554 -0.402 0.000 2.809 513 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 513 T C -0.607 173.782 174.700 -0.518 0.000 0.992 513 T CA -0.315 61.594 62.100 -0.317 0.000 0.957 513 T CB 0.589 69.337 68.868 -0.200 0.000 0.942 513 T HN 0.090 nan 8.240 nan 0.000 0.439 514 F N 2.858 122.744 119.950 -0.107 0.000 2.390 514 F HA 0.480 5.007 4.527 -0.000 0.000 0.361 514 F C 0.905 176.439 175.800 -0.443 0.000 1.124 514 F CA -0.923 56.896 58.000 -0.303 0.000 1.149 514 F CB 0.695 39.571 39.000 -0.207 0.000 1.160 514 F HN 0.233 nan 8.300 nan 0.000 0.501 515 R N 4.066 124.316 120.500 -0.417 0.000 2.310 515 R HA 0.521 4.861 4.340 -0.000 0.000 0.324 515 R C -1.658 174.320 176.300 -0.536 0.000 0.955 515 R CA -0.551 55.340 56.100 -0.347 0.000 0.830 515 R CB 0.627 30.805 30.300 -0.203 0.000 1.154 515 R HN 0.428 nan 8.270 nan 0.000 0.458 516 F N 5.551 125.261 119.950 -0.400 0.000 2.410 516 F HA 0.446 4.973 4.527 -0.000 0.000 0.349 516 F C -0.079 175.541 175.800 -0.301 0.000 1.117 516 F CA -0.457 57.294 58.000 -0.415 0.000 1.104 516 F CB 1.136 39.789 39.000 -0.578 0.000 1.122 516 F HN 0.215 nan 8.300 nan 0.000 0.483 517 L N 2.468 123.593 121.223 -0.163 0.000 2.359 517 L HA 0.462 4.802 4.340 -0.000 0.000 0.256 517 L C -0.389 176.358 176.870 -0.205 0.000 1.026 517 L CA -1.247 53.533 54.840 -0.099 0.000 0.828 517 L CB 1.762 43.778 42.059 -0.073 0.000 1.406 517 L HN 0.543 nan 8.230 nan 0.000 0.413 518 N N 0.795 119.472 118.700 -0.039 0.000 2.738 518 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 518 N C 0.388 175.857 175.510 -0.069 0.000 1.047 518 N CA 0.721 53.755 53.050 -0.027 0.000 0.707 518 N CB -1.205 37.255 38.487 -0.045 0.000 0.937 518 N HN 0.524 nan 8.380 nan 0.000 0.545 519 F N 1.281 121.250 119.950 0.032 0.000 2.333 519 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 519 F C 2.216 178.030 175.800 0.023 0.000 1.083 519 F CA 1.224 59.242 58.000 0.031 0.000 1.395 519 F CB -0.107 38.901 39.000 0.014 0.000 1.056 519 F HN 0.307 nan 8.300 nan 0.000 0.529 520 N N 1.119 119.927 118.700 0.180 0.000 2.585 520 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 520 N C 1.406 176.956 175.510 0.066 0.000 1.102 520 N CA 0.690 53.803 53.050 0.104 0.000 0.920 520 N CB -0.623 37.911 38.487 0.078 0.000 0.963 520 N HN 0.319 nan 8.380 nan 0.000 0.447 521 R N -0.015 120.515 120.500 0.050 0.000 2.148 521 R HA 0.143 4.483 4.340 -0.000 0.000 0.227 521 R C 0.468 176.793 176.300 0.042 0.000 1.103 521 R CA 0.194 56.313 56.100 0.031 0.000 0.983 521 R CB -0.121 30.183 30.300 0.008 0.000 0.874 521 R HN 0.241 nan 8.270 nan 0.000 0.451 522 L N 1.438 122.700 121.223 0.066 0.000 2.453 522 L HA -0.028 4.312 4.340 -0.000 0.000 0.272 522 L C 1.690 178.593 176.870 0.055 0.000 1.182 522 L CA -0.133 54.750 54.840 0.071 0.000 0.858 522 L CB 1.270 43.397 42.059 0.113 0.000 1.120 522 L HN 0.155 nan 8.230 nan 0.000 0.474 523 S N 0.928 116.655 115.700 0.045 0.000 2.481 523 S HA 0.161 4.631 4.470 -0.000 0.000 0.231 523 S C 0.715 175.334 174.600 0.032 0.000 0.996 523 S CA 0.303 58.524 58.200 0.034 0.000 0.942 523 S CB 0.059 63.275 63.200 0.028 0.000 0.768 523 S HN 0.902 nan 8.310 nan 0.000 0.520 524 G N -0.667 108.157 108.800 0.040 0.000 2.427 524 G HA2 0.487 4.447 3.960 -0.000 0.000 0.306 524 G HA3 0.487 4.447 3.960 -0.000 0.000 0.306 524 G C -0.399 174.525 174.900 0.040 0.000 1.280 524 G CA -0.482 44.637 45.100 0.032 0.000 0.837 524 G HN 0.526 nan 8.290 nan 0.000 0.482 525 G N -0.412 108.403 108.800 0.025 0.000 2.305 525 G HA2 0.485 4.445 3.960 -0.000 0.000 0.243 525 G HA3 0.485 4.445 3.960 -0.000 0.000 0.243 525 G C -0.218 174.708 174.900 0.044 0.000 1.288 525 G CA 0.827 45.941 45.100 0.024 0.000 0.901 525 G HN 0.703 nan 8.290 nan 0.000 0.516 526 T N 2.330 116.926 114.554 0.070 0.000 2.916 526 T HA 0.279 4.629 4.350 -0.000 0.000 0.298 526 T C -0.192 174.583 174.700 0.125 0.000 1.031 526 T CA -0.550 61.607 62.100 0.096 0.000 0.993 526 T CB 1.875 70.817 68.868 0.125 0.000 1.045 526 T HN 0.432 nan 8.240 nan 0.000 0.454 527 L N 3.298 124.585 121.223 0.106 0.000 2.534 527 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 527 L C -0.141 176.843 176.870 0.191 0.000 1.178 527 L CA 0.032 54.943 54.840 0.118 0.000 0.907 527 L CB -0.193 41.908 42.059 0.069 0.000 1.164 527 L HN 0.645 nan 8.230 nan 0.000 0.482 528 F N 6.121 126.106 119.950 0.059 0.000 2.661 528 F HA 0.233 4.760 4.527 -0.000 0.000 0.356 528 F C 0.332 176.180 175.800 0.080 0.000 1.244 528 F CA -0.389 57.664 58.000 0.088 0.000 1.290 528 F CB -0.480 38.586 39.000 0.110 0.000 1.677 528 F HN 0.442 nan 8.300 nan 0.000 0.649 529 K N 3.895 124.221 120.400 -0.123 0.000 2.579 529 K HA 0.228 4.548 4.320 -0.000 0.000 0.225 529 K C -0.120 176.393 176.600 -0.145 0.000 0.992 529 K CA -0.422 55.775 56.287 -0.148 0.000 1.018 529 K CB 0.465 32.938 32.500 -0.046 0.000 1.249 529 K HN 0.487 nan 8.250 nan 0.000 0.489 530 T N 0.153 114.576 114.554 -0.217 0.000 2.868 530 T HA 0.173 4.523 4.350 -0.000 0.000 0.292 530 T C 0.312 175.008 174.700 -0.007 0.000 1.028 530 T CA -0.549 61.507 62.100 -0.074 0.000 1.059 530 T CB 0.804 69.698 68.868 0.045 0.000 0.991 530 T HN 0.344 nan 8.240 nan 0.000 0.531 531 D N 0.471 120.889 120.400 0.029 0.000 2.363 531 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 531 D C 0.025 176.342 176.300 0.028 0.000 1.236 531 D CA -0.512 53.498 54.000 0.017 0.000 0.927 531 D CB 0.320 41.133 40.800 0.021 0.000 1.150 531 D HN 0.440 nan 8.370 nan 0.000 0.458 532 V N 1.663 121.572 119.914 -0.008 0.000 2.439 532 V HA 0.098 4.218 4.120 -0.000 0.000 0.271 532 V C 0.406 176.499 176.094 -0.001 0.000 1.040 532 V CA -0.115 62.180 62.300 -0.009 0.000 1.002 532 V CB -0.187 31.613 31.823 -0.038 0.000 1.000 532 V HN 0.213 nan 8.190 nan 0.000 0.477 533 L N 4.829 126.069 121.223 0.028 0.000 2.334 533 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 533 L C 0.246 177.016 176.870 -0.166 0.000 1.036 533 L CA -0.159 54.635 54.840 -0.077 0.000 0.807 533 L CB 1.842 43.924 42.059 0.038 0.000 1.231 533 L HN 0.542 nan 8.230 nan 0.000 0.438 534 T N 2.041 116.357 114.554 -0.396 0.000 2.879 534 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 534 T C -0.832 173.536 174.700 -0.553 0.000 0.993 534 T CA -0.343 61.575 62.100 -0.302 0.000 0.975 534 T CB 0.835 69.620 68.868 -0.138 0.000 0.981 534 T HN 0.126 nan 8.240 nan 0.000 0.439 535 F N 0.595 120.623 119.950 0.130 0.000 2.679 535 F HA 0.817 5.344 4.527 -0.000 0.000 0.341 535 F C 0.658 176.500 175.800 0.071 0.000 1.095 535 F CA -0.923 57.143 58.000 0.110 0.000 1.004 535 F CB 2.114 41.198 39.000 0.140 0.000 1.388 535 F HN 0.291 nan 8.300 nan 0.000 0.505 536 T N 0.445 115.175 114.554 0.293 0.000 3.041 536 T HA 0.555 4.905 4.350 -0.000 0.000 0.321 536 T C -1.959 172.854 174.700 0.189 0.000 1.184 536 T CA -0.665 61.508 62.100 0.121 0.000 1.050 536 T CB 1.241 70.163 68.868 0.090 0.000 1.159 536 T HN 0.540 nan 8.240 nan 0.000 0.469 537 Y N 0.013 120.361 120.300 0.081 0.000 2.625 537 Y HA 0.799 5.349 4.550 -0.000 0.000 0.338 537 Y C -1.064 174.941 175.900 0.175 0.000 1.123 537 Y CA -1.511 56.655 58.100 0.111 0.000 1.046 537 Y CB 0.311 38.701 38.460 -0.117 0.000 1.299 537 Y HN 0.303 nan 8.280 nan 0.000 0.464 538 V N 2.849 123.094 119.914 0.551 0.000 2.508 538 V HA 0.460 4.580 4.120 -0.000 0.000 0.281 538 V C 0.939 177.253 176.094 0.366 0.000 1.041 538 V CA 0.432 62.922 62.300 0.315 0.000 1.016 538 V CB 0.545 32.471 31.823 0.171 0.000 0.984 538 V HN 1.048 nan 8.190 nan 0.000 0.478 539 G N 3.210 112.106 108.800 0.160 0.000 2.572 539 G HA2 0.402 4.362 3.960 -0.000 0.000 0.261 539 G HA3 0.402 4.362 3.960 -0.000 0.000 0.261 539 G C -0.233 174.731 174.900 0.107 0.000 1.197 539 G CA -0.282 44.892 45.100 0.124 0.000 0.870 539 G HN 0.751 nan 8.290 nan 0.000 0.548 540 E N 0.141 120.378 120.200 0.061 0.000 2.390 540 E HA 0.081 4.431 4.350 -0.000 0.000 0.261 540 E C 0.245 176.878 176.600 0.054 0.000 1.076 540 E CA -0.410 56.020 56.400 0.051 0.000 0.905 540 E CB 0.403 30.090 29.700 -0.021 0.000 0.984 540 E HN 0.369 nan 8.360 nan 0.000 0.427 541 N N 3.068 121.808 118.700 0.067 0.000 2.529 541 N HA 0.032 4.772 4.740 -0.000 0.000 0.278 541 N C -0.098 175.460 175.510 0.080 0.000 1.146 541 N CA -0.345 52.743 53.050 0.063 0.000 0.980 541 N CB 1.048 39.567 38.487 0.054 0.000 1.124 541 N HN 0.519 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.849 119.800 0.082 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.868 55.803 0.109 0.000 1.022 542 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481