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_H 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 0.000 177.585 177.584 0.002 0.000 1.274 361 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 361 A CB 0.000 19.004 19.000 0.007 0.000 0.831 362 P HA 0.774 nan 4.420 nan 0.000 0.278 362 P C -0.792 176.499 177.300 -0.014 0.000 1.266 362 P CA -0.444 62.647 63.100 -0.014 0.000 0.807 362 P CB 1.374 33.062 31.700 -0.019 0.000 1.094 363 I N -0.762 119.787 120.570 -0.034 0.000 2.785 363 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 363 I C -1.778 174.266 176.117 -0.122 0.000 1.446 363 I CA -0.230 61.036 61.300 -0.057 0.000 1.028 363 I CB 2.333 40.326 38.000 -0.012 0.000 1.349 363 I HN 0.312 nan 8.210 nan 0.000 0.438 364 T N 7.680 122.115 114.554 -0.199 0.000 2.809 364 T HA 0.572 4.922 4.350 -0.000 0.000 0.284 364 T C -0.407 174.043 174.700 -0.417 0.000 0.992 364 T CA -0.389 61.536 62.100 -0.291 0.000 0.957 364 T CB 1.449 70.097 68.868 -0.367 0.000 0.942 364 T HN 0.346 nan 8.240 nan 0.000 0.439 365 L N 4.704 125.672 121.223 -0.425 0.000 2.309 365 L HA 0.805 5.144 4.340 -0.000 0.000 0.282 365 L C -0.644 175.856 176.870 -0.617 0.000 1.036 365 L CA -0.799 53.636 54.840 -0.676 0.000 0.806 365 L CB 1.192 42.850 42.059 -0.669 0.000 1.220 365 L HN 0.705 nan 8.230 nan 0.000 0.429 366 W N 1.217 121.791 121.300 -1.211 0.000 2.937 366 W HA 0.309 4.969 4.660 -0.000 0.000 0.360 366 W C 0.209 176.321 176.519 -0.678 0.000 1.215 366 W CA -0.672 56.162 57.345 -0.852 0.000 1.183 366 W CB 0.500 29.669 29.460 -0.486 0.000 1.458 366 W HN 0.482 nan 8.180 nan 0.000 0.574 367 T N -0.481 113.880 114.554 -0.321 0.000 3.088 367 T HA 0.426 4.776 4.350 -0.000 0.000 0.259 367 T C 1.028 175.310 174.700 -0.698 0.000 1.122 367 T CA 1.238 63.177 62.100 -0.268 0.000 1.095 367 T CB -0.643 68.136 68.868 -0.149 0.000 0.930 367 T HN 2.041 nan 8.240 nan 0.000 0.508 368 G N 2.156 109.976 108.800 -1.633 0.000 2.756 368 G HA2 0.023 3.983 3.960 -0.000 0.000 0.678 368 G HA3 0.023 3.983 3.960 -0.000 0.000 0.678 368 G C -3.080 171.275 174.900 -0.908 0.000 1.349 368 G CA -0.622 43.400 45.100 -1.797 0.000 0.847 368 G HN 0.452 nan 8.290 nan 0.000 0.548 369 P HA 0.452 nan 4.420 nan 0.000 0.276 369 P C 0.820 178.054 177.300 -0.110 0.000 1.252 369 P CA 1.247 64.266 63.100 -0.134 0.000 0.802 369 P CB 0.662 32.319 31.700 -0.071 0.000 1.035 370 G N 1.111 109.871 108.800 -0.067 0.000 2.372 370 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.290 370 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.290 370 G C -1.966 172.902 174.900 -0.053 0.000 0.965 370 G CA -0.497 44.566 45.100 -0.061 0.000 1.263 370 G HN 0.549 nan 8.290 nan 0.000 0.498 371 P HA 0.360 nan 4.420 nan 0.000 0.274 371 P C 0.507 177.787 177.300 -0.033 0.000 1.231 371 P CA -0.201 62.877 63.100 -0.036 0.000 0.790 371 P CB 1.008 32.707 31.700 -0.002 0.000 0.951 372 S N 1.100 116.782 115.700 -0.030 0.000 2.600 372 S HA 0.238 4.708 4.470 -0.000 0.000 0.265 372 S C 0.836 175.420 174.600 -0.027 0.000 1.325 372 S CA -0.644 57.542 58.200 -0.024 0.000 1.002 372 S CB -0.024 63.170 63.200 -0.011 0.000 0.921 372 S HN 0.315 nan 8.310 nan 0.000 0.554 373 I N 3.076 123.620 120.570 -0.044 0.000 2.573 373 I HA -0.002 4.168 4.170 -0.000 0.000 0.295 373 I C 0.577 176.644 176.117 -0.083 0.000 1.141 373 I CA -0.114 61.145 61.300 -0.069 0.000 1.364 373 I CB -0.619 37.322 38.000 -0.098 0.000 1.447 373 I HN 0.597 nan 8.210 nan 0.000 0.571 374 N N 3.986 122.667 118.700 -0.031 0.000 2.197 374 N HA 0.143 4.883 4.740 -0.000 0.000 0.228 374 N C 0.073 175.657 175.510 0.123 0.000 1.212 374 N CA -0.319 52.758 53.050 0.045 0.000 0.883 374 N CB 0.939 39.461 38.487 0.058 0.000 1.107 374 N HN 0.460 nan 8.380 nan 0.000 0.519 375 G N 0.211 109.044 108.800 0.056 0.000 2.533 375 G HA2 0.544 4.503 3.960 -0.000 0.000 0.310 375 G HA3 0.544 4.503 3.960 -0.000 0.000 0.310 375 G C -1.383 173.539 174.900 0.037 0.000 1.266 375 G CA -0.563 44.622 45.100 0.141 0.000 0.967 375 G HN 0.135 nan 8.290 nan 0.000 0.493 376 F N 2.097 122.027 119.950 -0.034 0.000 2.411 376 F HA 0.491 5.018 4.527 -0.000 0.000 0.350 376 F C 0.585 176.323 175.800 -0.102 0.000 1.114 376 F CA -0.528 57.432 58.000 -0.067 0.000 1.135 376 F CB 1.741 40.717 39.000 -0.040 0.000 1.120 376 F HN 0.154 nan 8.300 nan 0.000 0.495 377 I N 4.453 124.995 120.570 -0.047 0.000 2.410 377 I HA 0.229 4.398 4.170 -0.000 0.000 0.286 377 I C -0.621 175.491 176.117 -0.008 0.000 1.009 377 I CA -0.809 60.434 61.300 -0.094 0.000 1.111 377 I CB 1.129 38.910 38.000 -0.366 0.000 1.262 377 I HN 0.631 nan 8.210 nan 0.000 0.443 378 N N 5.572 124.301 118.700 0.047 0.000 2.699 378 N HA -0.175 4.565 4.740 -0.000 0.000 0.257 378 N C -0.595 174.974 175.510 0.099 0.000 1.077 378 N CA 0.738 53.823 53.050 0.059 0.000 0.702 378 N CB -0.719 37.790 38.487 0.036 0.000 0.886 378 N HN 0.813 nan 8.380 nan 0.000 0.549 379 D N -2.299 118.212 120.400 0.184 0.000 2.983 379 D HA -0.167 4.473 4.640 -0.000 0.000 0.225 379 D C -0.348 176.114 176.300 0.269 0.000 1.174 379 D CA 1.721 55.879 54.000 0.264 0.000 0.831 379 D CB -1.348 39.526 40.800 0.123 0.000 1.104 379 D HN 0.523 nan 8.370 nan 0.000 0.421 380 T N 0.257 114.890 114.554 0.133 0.000 2.928 380 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 380 T C -2.710 171.701 174.700 -0.480 0.000 1.000 380 T CA -1.245 60.774 62.100 -0.134 0.000 0.989 380 T CB 2.919 71.743 68.868 -0.074 0.000 1.005 380 T HN -0.269 nan 8.240 nan 0.000 0.442 381 P HA 0.210 nan 4.420 nan 0.000 0.271 381 P C 0.594 177.671 177.300 -0.372 0.000 1.226 381 P CA -0.231 62.374 63.100 -0.825 0.000 0.765 381 P CB 0.741 31.987 31.700 -0.757 0.000 0.835 382 V N 1.068 120.807 119.914 -0.292 0.000 3.221 382 V HA 0.276 4.396 4.120 -0.000 0.000 0.254 382 V C 0.301 176.321 176.094 -0.124 0.000 1.586 382 V CA 0.306 62.497 62.300 -0.182 0.000 1.074 382 V CB 0.030 31.724 31.823 -0.214 0.000 0.912 382 V HN 0.136 nan 8.190 nan 0.000 0.426 383 I N 2.162 122.656 120.570 -0.126 0.000 2.377 383 I HA 0.534 4.703 4.170 -0.000 0.000 0.293 383 I C 0.238 176.369 176.117 0.024 0.000 0.987 383 I CA -0.549 60.757 61.300 0.009 0.000 1.185 383 I CB 1.326 39.392 38.000 0.111 0.000 1.341 383 I HN 0.226 nan 8.210 nan 0.000 0.455 384 R N 4.955 125.467 120.500 0.021 0.000 2.235 384 R HA 0.407 4.747 4.340 -0.000 0.000 0.338 384 R C -1.201 175.081 176.300 -0.031 0.000 1.087 384 R CA -0.272 55.822 56.100 -0.010 0.000 0.948 384 R CB 0.281 30.566 30.300 -0.026 0.000 1.099 384 R HN 0.680 nan 8.270 nan 0.000 0.483 385 C N 5.545 124.815 119.300 -0.049 0.000 2.255 385 C HA 0.286 4.746 4.460 -0.000 0.000 0.326 385 C C -0.085 174.769 174.990 -0.225 0.000 1.258 385 C CA -1.051 57.818 59.018 -0.247 0.000 1.676 385 C CB -0.668 26.994 27.740 -0.131 0.000 2.314 385 C HN 0.686 nan 8.230 nan 0.000 0.509 386 F N 5.018 124.699 119.950 -0.448 0.000 2.404 386 F HA 0.707 5.234 4.527 -0.000 0.000 0.358 386 F C -0.236 175.399 175.800 -0.274 0.000 1.120 386 F CA -0.567 57.266 58.000 -0.279 0.000 1.144 386 F CB 0.130 38.998 39.000 -0.219 0.000 1.133 386 F HN 0.482 nan 8.300 nan 0.000 0.495 387 I N 6.767 126.975 120.570 -0.605 0.000 2.533 387 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 387 I C -1.347 174.637 176.117 -0.221 0.000 1.056 387 I CA -0.796 60.355 61.300 -0.249 0.000 1.057 387 I CB 1.946 39.989 38.000 0.071 0.000 1.240 387 I HN 0.599 nan 8.210 nan 0.000 0.423 388 C N 7.907 127.174 119.300 -0.054 0.000 2.432 388 C HA 0.560 5.020 4.460 -0.000 0.000 0.334 388 C C -0.744 174.321 174.990 0.125 0.000 1.155 388 C CA -0.446 58.592 59.018 0.032 0.000 1.335 388 C CB 0.284 28.053 27.740 0.049 0.000 1.964 388 C HN 0.699 nan 8.230 nan 0.000 0.444 389 L N 6.262 127.549 121.223 0.106 0.000 2.283 389 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 389 L C 0.273 177.111 176.870 -0.053 0.000 1.033 389 L CA 0.198 55.082 54.840 0.073 0.000 0.848 389 L CB 1.344 43.489 42.059 0.144 0.000 1.226 389 L HN 0.625 nan 8.230 nan 0.000 0.429 390 T N 2.485 117.001 114.554 -0.065 0.000 2.758 390 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 390 T C -0.133 174.507 174.700 -0.100 0.000 0.981 390 T CA -0.485 61.557 62.100 -0.097 0.000 0.965 390 T CB 1.268 70.086 68.868 -0.082 0.000 0.927 390 T HN 0.334 nan 8.240 nan 0.000 0.448 391 R N 3.449 123.893 120.500 -0.093 0.000 2.255 391 R HA 0.393 4.732 4.340 -0.000 0.000 0.326 391 R C -0.315 175.954 176.300 -0.052 0.000 0.986 391 R CA -0.237 55.816 56.100 -0.078 0.000 0.847 391 R CB 0.210 30.475 30.300 -0.059 0.000 1.111 391 R HN 0.538 nan 8.270 nan 0.000 0.452 392 D N 1.127 121.500 120.400 -0.044 0.000 2.463 392 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 392 D C 0.953 177.242 176.300 -0.018 0.000 1.240 392 D CA 0.589 54.573 54.000 -0.027 0.000 1.151 392 D CB 0.385 41.171 40.800 -0.023 0.000 1.180 392 D HN 0.543 nan 8.370 nan 0.000 0.532 393 S N -0.002 115.690 115.700 -0.012 0.000 2.368 393 S HA -0.165 4.304 4.470 -0.000 0.000 0.224 393 S C 1.407 176.007 174.600 0.001 0.000 1.029 393 S CA 1.881 60.078 58.200 -0.005 0.000 0.988 393 S CB -0.008 63.190 63.200 -0.004 0.000 0.838 393 S HN 0.365 nan 8.310 nan 0.000 0.462 394 N N -0.729 117.971 118.700 -0.001 0.000 2.354 394 N HA 0.319 5.059 4.740 -0.000 0.000 0.253 394 N C -0.249 175.265 175.510 0.007 0.000 1.096 394 N CA -0.071 52.985 53.050 0.010 0.000 0.820 394 N CB 0.173 38.669 38.487 0.015 0.000 1.610 394 N HN 0.330 nan 8.380 nan 0.000 0.501 395 L N 1.342 122.556 121.223 -0.015 0.000 2.379 395 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 395 L C -0.398 176.394 176.870 -0.130 0.000 1.084 395 L CA -1.082 53.728 54.840 -0.049 0.000 0.802 395 L CB 1.907 43.944 42.059 -0.035 0.000 1.175 395 L HN -0.200 nan 8.230 nan 0.000 0.448 396 V N 0.591 120.326 119.914 -0.298 0.000 2.435 396 V HA 0.304 4.424 4.120 -0.000 0.000 0.290 396 V C 0.032 175.878 176.094 -0.414 0.000 1.030 396 V CA -0.492 61.552 62.300 -0.428 0.000 0.881 396 V CB 1.601 32.962 31.823 -0.769 0.000 0.983 396 V HN 0.757 nan 8.190 nan 0.000 0.445 397 T N 4.461 118.892 114.554 -0.204 0.000 2.749 397 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 397 T C -0.144 174.552 174.700 -0.007 0.000 0.970 397 T CA -0.325 61.723 62.100 -0.086 0.000 0.980 397 T CB 1.317 70.170 68.868 -0.025 0.000 0.924 397 T HN 0.349 nan 8.240 nan 0.000 0.456 398 V N 5.144 125.123 119.914 0.108 0.000 2.406 398 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 398 V C 0.460 176.736 176.094 0.303 0.000 1.043 398 V CA -0.758 61.714 62.300 0.286 0.000 0.915 398 V CB 0.725 32.842 31.823 0.489 0.000 0.988 398 V HN 0.811 nan 8.190 nan 0.000 0.466 399 N N 3.890 122.748 118.700 0.263 0.000 2.442 399 N HA 0.714 5.454 4.740 -0.000 0.000 0.274 399 N C -0.934 174.758 175.510 0.302 0.000 1.002 399 N CA -0.092 53.109 53.050 0.252 0.000 0.910 399 N CB 2.094 40.712 38.487 0.219 0.000 1.244 399 N HN 0.784 nan 8.380 nan 0.000 0.492 400 A N 1.958 124.954 122.820 0.293 0.000 2.572 400 A HA 0.735 5.055 4.320 -0.000 0.000 0.295 400 A C -1.099 176.553 177.584 0.112 0.000 1.072 400 A CA -0.556 51.579 52.037 0.164 0.000 0.691 400 A CB 1.334 20.353 19.000 0.032 0.000 1.291 400 A HN 0.681 nan 8.150 nan 0.000 0.404 401 S N -0.225 115.388 115.700 -0.146 0.000 2.570 401 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 401 S C -1.206 173.117 174.600 -0.461 0.000 1.149 401 S CA -0.655 57.495 58.200 -0.084 0.000 0.837 401 S CB 1.049 64.238 63.200 -0.018 0.000 1.124 401 S HN 0.796 nan 8.310 nan 0.000 0.465 402 F N 0.034 119.936 119.950 -0.081 0.000 2.578 402 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 402 F C -0.729 174.866 175.800 -0.342 0.000 1.094 402 F CA -0.970 56.913 58.000 -0.195 0.000 0.923 402 F CB 2.515 41.364 39.000 -0.252 0.000 1.230 402 F HN 0.496 nan 8.300 nan 0.000 0.450 403 V N 1.866 121.707 119.914 -0.123 0.000 2.525 403 V HA 0.631 4.751 4.120 -0.000 0.000 0.299 403 V C 0.127 176.176 176.094 -0.076 0.000 1.034 403 V CA -0.896 61.309 62.300 -0.158 0.000 0.863 403 V CB 1.700 33.474 31.823 -0.081 0.000 0.999 403 V HN 0.940 nan 8.190 nan 0.000 0.423 404 G N 3.422 112.215 108.800 -0.012 0.000 2.467 404 G HA2 0.593 4.552 3.960 -0.000 0.000 0.257 404 G HA3 0.593 4.552 3.960 -0.000 0.000 0.257 404 G C -0.573 174.426 174.900 0.164 0.000 1.227 404 G CA -0.096 45.164 45.100 0.267 0.000 0.835 404 G HN 0.572 nan 8.290 nan 0.000 0.556 405 E N -0.130 120.158 120.200 0.147 0.000 2.392 405 E HA 0.601 4.951 4.350 -0.000 0.000 0.269 405 E C 0.779 177.438 176.600 0.098 0.000 0.924 405 E CA 0.190 56.641 56.400 0.085 0.000 0.784 405 E CB 1.801 31.518 29.700 0.028 0.000 1.292 405 E HN 1.015 nan 8.360 nan 0.000 0.447 406 G N 1.238 110.069 108.800 0.052 0.000 2.591 406 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.298 406 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.298 406 G C 0.943 175.858 174.900 0.025 0.000 1.195 406 G CA 0.660 45.781 45.100 0.034 0.000 0.989 406 G HN 0.708 nan 8.290 nan 0.000 0.551 407 G N -1.310 107.491 108.800 0.002 0.000 2.470 407 G HA2 0.079 4.039 3.960 -0.000 0.000 0.220 407 G HA3 0.079 4.039 3.960 -0.000 0.000 0.220 407 G C 1.317 176.078 174.900 -0.233 0.000 1.121 407 G CA 1.634 46.660 45.100 -0.122 0.000 0.766 407 G HN 0.635 nan 8.290 nan 0.000 0.553 408 Y N -0.571 119.696 120.300 -0.054 0.000 2.470 408 Y HA 0.296 4.846 4.550 -0.000 0.000 0.284 408 Y C 2.459 178.415 175.900 0.093 0.000 1.188 408 Y CA -0.302 57.782 58.100 -0.028 0.000 1.269 408 Y CB 0.210 38.648 38.460 -0.036 0.000 1.094 408 Y HN 0.076 nan 8.280 nan 0.000 0.518 409 R N 0.425 121.016 120.500 0.151 0.000 2.066 409 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 409 R C 0.103 176.493 176.300 0.150 0.000 1.131 409 R CA 1.055 57.242 56.100 0.145 0.000 0.955 409 R CB 0.119 30.464 30.300 0.075 0.000 0.851 409 R HN 0.111 nan 8.270 nan 0.000 0.432 410 I N 2.445 123.061 120.570 0.076 0.000 2.404 410 I HA 0.219 4.388 4.170 -0.000 0.000 0.293 410 I C -0.225 175.891 176.117 -0.002 0.000 0.992 410 I CA -0.944 60.393 61.300 0.061 0.000 1.149 410 I CB 1.827 39.840 38.000 0.022 0.000 1.315 410 I HN -0.078 nan 8.210 nan 0.000 0.446 411 V N 2.810 122.739 119.914 0.025 0.000 2.667 411 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 411 V C 0.131 176.222 176.094 -0.006 0.000 1.048 411 V CA -0.507 61.749 62.300 -0.073 0.000 0.928 411 V CB 1.501 33.245 31.823 -0.131 0.000 1.004 411 V HN 0.862 nan 8.190 nan 0.000 0.444 412 S N 2.341 118.007 115.700 -0.057 0.000 2.704 412 S HA 0.689 5.158 4.470 -0.000 0.000 0.305 412 S C -2.027 172.596 174.600 0.037 0.000 1.107 412 S CA -1.593 56.603 58.200 -0.007 0.000 0.993 412 S CB 1.710 64.885 63.200 -0.041 0.000 1.110 412 S HN 0.564 nan 8.310 nan 0.000 0.534 413 P HA -0.023 nan 4.420 nan 0.000 0.222 413 P C 1.276 178.620 177.300 0.074 0.000 1.147 413 P CA 1.379 64.539 63.100 0.099 0.000 0.790 413 P CB -0.358 31.381 31.700 0.066 0.000 0.780 414 T N -4.919 109.640 114.554 0.009 0.000 3.148 414 T HA 0.009 4.359 4.350 -0.000 0.000 0.253 414 T C 0.878 175.532 174.700 -0.077 0.000 1.134 414 T CA -0.202 61.887 62.100 -0.019 0.000 1.051 414 T CB -0.739 68.108 68.868 -0.035 0.000 0.959 414 T HN -0.019 nan 8.240 nan 0.000 0.525 415 Q N 3.505 123.208 119.800 -0.162 0.000 2.263 415 Q HA 0.187 4.527 4.340 -0.000 0.000 0.289 415 Q C 0.180 175.986 176.000 -0.324 0.000 1.061 415 Q CA -0.147 55.422 55.803 -0.390 0.000 0.927 415 Q CB 0.398 28.616 28.738 -0.865 0.000 1.154 415 Q HN 0.520 nan 8.270 nan 0.000 0.378 416 S N 4.341 119.925 115.700 -0.193 0.000 2.584 416 S HA 0.253 4.723 4.470 -0.000 0.000 0.273 416 S C -0.065 174.569 174.600 0.057 0.000 1.311 416 S CA -0.929 57.253 58.200 -0.030 0.000 1.034 416 S CB 0.922 64.129 63.200 0.010 0.000 0.939 416 S HN 0.770 nan 8.310 nan 0.000 0.513 417 Q N 1.898 121.804 119.800 0.177 0.000 2.474 417 Q HA 0.321 4.661 4.340 -0.000 0.000 0.256 417 Q C -0.576 175.613 176.000 0.315 0.000 1.048 417 Q CA -0.086 55.878 55.803 0.268 0.000 0.922 417 Q CB -0.097 28.757 28.738 0.192 0.000 1.288 417 Q HN 0.908 nan 8.270 nan 0.000 0.484 418 F N -2.585 117.505 119.950 0.233 0.000 2.693 418 F HA 0.645 5.172 4.527 -0.000 0.000 0.309 418 F C -1.420 174.506 175.800 0.210 0.000 1.129 418 F CA -1.062 57.043 58.000 0.176 0.000 0.948 418 F CB 1.192 40.272 39.000 0.133 0.000 1.315 418 F HN 0.385 nan 8.300 nan 0.000 0.447 419 S N 1.904 117.806 115.700 0.337 0.000 2.472 419 S HA 0.706 5.176 4.470 -0.000 0.000 0.303 419 S C -0.864 173.937 174.600 0.335 0.000 1.099 419 S CA -0.728 57.603 58.200 0.219 0.000 1.077 419 S CB 1.321 64.581 63.200 0.100 0.000 1.031 419 S HN 0.600 nan 8.310 nan 0.000 0.487 420 L N 4.373 125.802 121.223 0.344 0.000 2.277 420 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 420 L C -0.754 176.255 176.870 0.232 0.000 1.028 420 L CA -0.318 54.728 54.840 0.344 0.000 0.835 420 L CB 0.441 42.798 42.059 0.497 0.000 1.215 420 L HN 0.501 nan 8.230 nan 0.000 0.425 421 I N 3.743 124.386 120.570 0.121 0.000 2.331 421 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 421 I C 0.109 176.214 176.117 -0.020 0.000 0.998 421 I CA -0.294 61.025 61.300 0.031 0.000 1.267 421 I CB 1.410 39.404 38.000 -0.009 0.000 1.386 421 I HN 0.510 nan 8.210 nan 0.000 0.476 422 M N 6.127 125.696 119.600 -0.052 0.000 2.108 422 M HA 0.345 4.825 4.480 -0.000 0.000 0.354 422 M C -0.488 175.638 176.300 -0.291 0.000 1.229 422 M CA -0.194 54.959 55.300 -0.245 0.000 1.081 422 M CB 0.702 33.181 32.600 -0.201 0.000 1.606 422 M HN 0.489 nan 8.290 nan 0.000 0.467 423 E N 3.257 123.212 120.200 -0.409 0.000 2.151 423 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 423 E C -1.477 174.891 176.600 -0.387 0.000 0.936 423 E CA -0.315 55.937 56.400 -0.248 0.000 0.777 423 E CB 1.592 31.204 29.700 -0.147 0.000 1.108 423 E HN 0.410 nan 8.360 nan 0.000 0.401 424 F N 1.928 121.912 119.950 0.056 0.000 2.508 424 F HA 0.177 4.704 4.527 -0.000 0.000 0.325 424 F C 0.732 176.629 175.800 0.162 0.000 1.090 424 F CA -1.118 56.958 58.000 0.127 0.000 0.945 424 F CB 1.205 40.305 39.000 0.167 0.000 1.156 424 F HN 0.408 nan 8.300 nan 0.000 0.463 425 D N 1.120 121.727 120.400 0.344 0.000 2.419 425 D HA -0.005 4.635 4.640 -0.000 0.000 0.255 425 D C 1.031 177.472 176.300 0.235 0.000 1.265 425 D CA -0.377 53.760 54.000 0.228 0.000 1.015 425 D CB 0.370 41.296 40.800 0.210 0.000 1.089 425 D HN 0.629 nan 8.370 nan 0.000 0.533 426 Q N -0.433 119.344 119.800 -0.039 0.000 2.437 426 Q HA -0.117 4.223 4.340 -0.000 0.000 0.210 426 Q C 0.665 176.536 176.000 -0.215 0.000 0.972 426 Q CA 1.102 56.806 55.803 -0.164 0.000 0.903 426 Q CB -0.516 27.926 28.738 -0.494 0.000 0.967 426 Q HN 0.524 nan 8.270 nan 0.000 0.486 427 F N 0.263 120.360 119.950 0.244 0.000 2.641 427 F HA 0.472 4.999 4.527 -0.000 0.000 0.302 427 F C 1.427 177.366 175.800 0.232 0.000 1.098 427 F CA -0.019 58.099 58.000 0.196 0.000 1.318 427 F CB 0.547 39.629 39.000 0.138 0.000 1.035 427 F HN 0.202 nan 8.300 nan 0.000 0.551 428 G N 0.414 109.426 108.800 0.354 0.000 2.148 428 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.254 428 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.254 428 G C 0.156 175.436 174.900 0.632 0.000 0.981 428 G CA -0.332 44.970 45.100 0.336 0.000 0.670 428 G HN 0.414 nan 8.290 nan 0.000 0.528 429 Q N -0.397 119.782 119.800 0.631 0.000 2.279 429 Q HA 0.577 4.917 4.340 -0.000 0.000 0.256 429 Q C 0.310 176.641 176.000 0.553 0.000 0.937 429 Q CA -0.834 55.370 55.803 0.669 0.000 0.933 429 Q CB 1.933 30.948 28.738 0.462 0.000 1.189 429 Q HN 0.355 nan 8.270 nan 0.000 0.417 430 L N 3.266 124.794 121.223 0.508 0.000 2.513 430 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 430 L C -0.470 176.372 176.870 -0.047 0.000 1.187 430 L CA 0.894 55.693 54.840 -0.068 0.000 0.895 430 L CB 0.292 42.121 42.059 -0.382 0.000 1.147 430 L HN 0.631 nan 8.230 nan 0.000 0.483 431 M N 2.887 122.392 119.600 -0.159 0.000 2.267 431 M HA 0.213 4.693 4.480 -0.000 0.000 0.303 431 M C 1.422 177.649 176.300 -0.123 0.000 1.164 431 M CA 0.063 55.317 55.300 -0.077 0.000 1.060 431 M CB 1.313 33.876 32.600 -0.062 0.000 1.455 431 M HN 0.752 nan 8.290 nan 0.000 0.483 432 S N -1.907 113.743 115.700 -0.083 0.000 2.562 432 S HA -0.053 4.417 4.470 -0.000 0.000 0.221 432 S C 1.377 175.883 174.600 -0.156 0.000 0.975 432 S CA 0.762 58.898 58.200 -0.107 0.000 0.918 432 S CB -0.818 62.341 63.200 -0.067 0.000 0.772 432 S HN 0.889 nan 8.310 nan 0.000 0.531 433 T N -1.691 112.777 114.554 -0.144 0.000 3.057 433 T HA 0.359 4.709 4.350 -0.000 0.000 0.254 433 T C 1.103 175.706 174.700 -0.163 0.000 1.094 433 T CA 0.271 62.286 62.100 -0.142 0.000 1.088 433 T CB -0.381 68.429 68.868 -0.096 0.000 0.934 433 T HN 0.395 nan 8.240 nan 0.000 0.497 434 G N 0.989 109.680 108.800 -0.181 0.000 2.621 434 G HA2 0.312 4.272 3.960 -0.000 0.000 0.271 434 G HA3 0.312 4.272 3.960 -0.000 0.000 0.271 434 G C 0.389 175.197 174.900 -0.154 0.000 1.236 434 G CA -0.602 44.405 45.100 -0.155 0.000 0.958 434 G HN 0.293 nan 8.290 nan 0.000 0.512 435 N N -1.164 117.503 118.700 -0.056 0.000 2.244 435 N HA -0.026 4.713 4.740 -0.000 0.000 0.183 435 N C 0.505 176.074 175.510 0.098 0.000 1.016 435 N CA 0.789 53.864 53.050 0.040 0.000 0.866 435 N CB 0.014 38.585 38.487 0.140 0.000 0.980 435 N HN 0.371 nan 8.380 nan 0.000 0.430 436 I N 0.937 121.519 120.570 0.021 0.000 2.378 436 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 436 I C -0.778 175.228 176.117 -0.186 0.000 0.992 436 I CA -0.861 60.430 61.300 -0.015 0.000 1.154 436 I CB 1.424 39.414 38.000 -0.017 0.000 1.315 436 I HN 0.188 nan 8.210 nan 0.000 0.448 437 N N 1.729 120.328 118.700 -0.169 0.000 3.039 437 N HA 0.222 4.962 4.740 -0.000 0.000 0.257 437 N C 0.278 175.707 175.510 -0.135 0.000 1.497 437 N CA -0.700 52.216 53.050 -0.222 0.000 0.861 437 N CB 0.925 39.273 38.487 -0.230 0.000 1.479 437 N HN 0.352 nan 8.380 nan 0.000 0.547 438 S N -2.166 113.476 115.700 -0.098 0.000 2.547 438 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 438 S C 1.112 175.745 174.600 0.055 0.000 0.980 438 S CA 1.063 59.275 58.200 0.020 0.000 0.941 438 S CB -0.905 62.328 63.200 0.055 0.000 0.763 438 S HN 0.634 nan 8.310 nan 0.000 0.532 439 T N 2.509 117.076 114.554 0.023 0.000 3.007 439 T HA 0.006 4.356 4.350 -0.000 0.000 0.270 439 T C 1.027 175.787 174.700 0.099 0.000 1.107 439 T CA 1.432 63.567 62.100 0.059 0.000 1.118 439 T CB -0.431 68.466 68.868 0.049 0.000 0.889 439 T HN 0.874 nan 8.240 nan 0.000 0.506 440 T N -0.852 113.767 114.554 0.108 0.000 2.940 440 T HA 0.413 4.762 4.350 -0.000 0.000 0.288 440 T C -0.136 174.647 174.700 0.139 0.000 1.045 440 T CA -0.823 61.345 62.100 0.113 0.000 1.018 440 T CB 1.279 70.215 68.868 0.114 0.000 1.151 440 T HN -0.167 nan 8.240 nan 0.000 0.529 441 T N 3.051 117.671 114.554 0.111 0.000 2.831 441 T HA 0.213 4.563 4.350 -0.000 0.000 0.291 441 T C -0.834 173.992 174.700 0.209 0.000 0.981 441 T CA 0.025 62.191 62.100 0.111 0.000 1.174 441 T CB -0.613 68.269 68.868 0.022 0.000 0.929 441 T HN 0.547 nan 8.240 nan 0.000 0.532 442 W N 2.360 123.654 121.300 -0.011 0.000 3.479 442 W HA 0.505 5.165 4.660 -0.000 0.000 0.304 442 W C -0.404 176.128 176.519 0.021 0.000 1.243 442 W CA -0.580 56.755 57.345 -0.016 0.000 1.202 442 W CB 1.740 31.208 29.460 0.012 0.000 1.346 442 W HN 0.956 nan 8.180 nan 0.000 0.539 443 G N 2.384 110.699 108.800 -0.807 0.000 2.323 443 G HA2 0.127 4.087 3.960 -0.000 0.000 0.291 443 G HA3 0.127 4.087 3.960 -0.000 0.000 0.291 443 G C -1.790 172.745 174.900 -0.609 0.000 1.278 443 G CA -0.963 43.766 45.100 -0.618 0.000 0.860 443 G HN 0.496 nan 8.290 nan 0.000 0.504 444 E N 0.241 120.244 120.200 -0.329 0.000 2.313 444 E HA 0.425 4.775 4.350 -0.000 0.000 0.276 444 E C -0.231 176.305 176.600 -0.107 0.000 1.031 444 E CA -0.514 55.724 56.400 -0.269 0.000 0.857 444 E CB 0.831 30.524 29.700 -0.012 0.000 1.040 444 E HN 0.429 nan 8.360 nan 0.000 0.408 445 K N 5.843 126.053 120.400 -0.317 0.000 2.267 445 K HA 0.294 4.614 4.320 -0.000 0.000 0.282 445 K C -2.391 174.078 176.600 -0.218 0.000 1.078 445 K CA -2.115 53.936 56.287 -0.394 0.000 0.903 445 K CB 0.846 32.617 32.500 -1.215 0.000 1.111 445 K HN 0.311 nan 8.250 nan 0.000 0.475 446 P HA -0.030 nan 4.420 nan 0.000 0.271 446 P C -1.031 176.269 177.300 -0.001 0.000 1.216 446 P CA -0.363 62.739 63.100 0.004 0.000 0.776 446 P CB 0.370 32.098 31.700 0.048 0.000 0.881 447 W N 3.000 124.236 121.300 -0.107 0.000 2.322 447 W HA 0.332 4.992 4.660 -0.000 0.000 0.328 447 W C 1.189 177.670 176.519 -0.063 0.000 1.395 447 W CA 2.213 59.499 57.345 -0.097 0.000 1.267 447 W CB -0.079 29.336 29.460 -0.076 0.000 1.259 447 W HN 0.803 nan 8.180 nan 0.000 0.560 448 G N 3.303 111.787 108.800 -0.527 0.000 2.218 448 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 448 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 448 G C -0.432 174.338 174.900 -0.216 0.000 0.994 448 G CA 0.105 44.963 45.100 -0.404 0.000 0.637 448 G HN 1.060 nan 8.290 nan 0.000 0.505 449 N N -1.282 117.328 118.700 -0.150 0.000 3.039 449 N HA 0.514 5.254 4.740 -0.000 0.000 0.257 449 N C -0.366 175.144 175.510 0.000 0.000 1.497 449 N CA -0.790 52.224 53.050 -0.060 0.000 0.861 449 N CB 0.143 38.629 38.487 -0.002 0.000 1.479 449 N HN -0.145 nan 8.380 nan 0.000 0.547 450 N N -0.830 117.933 118.700 0.104 0.000 2.279 450 N HA 0.110 4.850 4.740 -0.000 0.000 0.226 450 N C -0.445 175.273 175.510 0.348 0.000 1.126 450 N CA 0.044 53.282 53.050 0.314 0.000 0.846 450 N CB -0.089 38.548 38.487 0.250 0.000 1.050 450 N HN 0.807 nan 8.380 nan 0.000 0.502 451 T N -2.026 112.666 114.554 0.230 0.000 2.766 451 T HA 0.389 4.738 4.350 -0.000 0.000 0.295 451 T C 0.414 175.285 174.700 0.285 0.000 1.024 451 T CA -0.448 61.761 62.100 0.181 0.000 1.018 451 T CB 1.337 70.271 68.868 0.110 0.000 1.002 451 T HN -0.192 nan 8.240 nan 0.000 0.532 452 V N 2.436 122.446 119.914 0.161 0.000 2.376 452 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 452 V C -0.399 175.759 176.094 0.106 0.000 1.015 452 V CA -0.876 61.512 62.300 0.146 0.000 0.834 452 V CB 1.322 33.131 31.823 -0.023 0.000 1.001 452 V HN 0.815 nan 8.190 nan 0.000 0.428 453 Q N 6.880 126.752 119.800 0.120 0.000 2.360 453 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 453 Q C -1.785 174.354 176.000 0.231 0.000 0.975 453 Q CA -1.974 53.918 55.803 0.148 0.000 0.912 453 Q CB 2.124 30.952 28.738 0.150 0.000 1.212 453 Q HN 0.464 nan 8.270 nan 0.000 0.452 454 P HA -0.025 nan 4.420 nan 0.000 0.235 454 P C 0.296 177.788 177.300 0.321 0.000 1.177 454 P CA 0.178 63.463 63.100 0.307 0.000 0.785 454 P CB 0.626 32.443 31.700 0.195 0.000 0.885 455 R N 1.953 122.562 120.500 0.182 0.000 2.399 455 R HA 0.175 4.515 4.340 -0.000 0.000 0.324 455 R C -2.119 174.042 176.300 -0.231 0.000 1.030 455 R CA -1.417 54.688 56.100 0.009 0.000 0.984 455 R CB -0.192 30.111 30.300 0.005 0.000 0.961 455 R HN 0.074 nan 8.270 nan 0.000 0.433 456 P HA 0.049 nan 4.420 nan 0.000 0.272 456 P C -0.946 175.713 177.300 -1.069 0.000 1.223 456 P CA -0.203 62.008 63.100 -1.481 0.000 0.784 456 P CB 1.185 32.353 31.700 -0.886 0.000 0.923 457 S N -0.664 114.178 115.700 -1.429 0.000 2.569 457 S HA 0.366 4.836 4.470 -0.000 0.000 0.280 457 S C 0.914 175.236 174.600 -0.463 0.000 1.111 457 S CA -0.466 57.299 58.200 -0.724 0.000 0.887 457 S CB 0.379 63.277 63.200 -0.504 0.000 1.095 457 S HN 0.646 nan 8.310 nan 0.000 0.476 458 H N 1.319 120.306 119.070 -0.139 0.000 2.457 458 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 458 H C 1.768 177.146 175.328 0.085 0.000 1.092 458 H CA 2.371 58.413 56.048 -0.011 0.000 1.309 458 H CB -1.324 28.436 29.762 -0.004 0.000 1.382 458 H HN 0.587 nan 8.280 nan 0.000 0.535 459 T N -3.355 111.174 114.554 -0.043 0.000 2.929 459 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 459 T C 1.370 176.242 174.700 0.286 0.000 1.085 459 T CA 0.870 63.069 62.100 0.164 0.000 1.125 459 T CB -0.545 68.355 68.868 0.053 0.000 0.874 459 T HN 0.409 nan 8.240 nan 0.000 0.494 460 W N 2.113 123.421 121.300 0.013 0.000 2.392 460 W HA 0.206 4.866 4.660 -0.000 0.000 0.279 460 W C 2.413 178.941 176.519 0.014 0.000 1.225 460 W CA -0.201 57.160 57.345 0.027 0.000 1.233 460 W CB -0.643 28.863 29.460 0.076 0.000 1.122 460 W HN 0.289 nan 8.180 nan 0.000 0.561 461 K N 0.407 120.966 120.400 0.265 0.000 2.211 461 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 461 K C 1.831 178.436 176.600 0.007 0.000 1.047 461 K CA 1.115 57.464 56.287 0.103 0.000 0.935 461 K CB -0.435 32.158 32.500 0.155 0.000 0.728 461 K HN 0.147 nan 8.250 nan 0.000 0.452 462 L N 0.022 121.285 121.223 0.067 0.000 2.353 462 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 462 L C 2.047 178.913 176.870 -0.006 0.000 1.133 462 L CA 0.510 55.372 54.840 0.036 0.000 0.798 462 L CB -0.250 41.844 42.059 0.058 0.000 0.922 462 L HN 0.299 nan 8.230 nan 0.000 0.445 463 C N -0.702 118.577 119.300 -0.036 0.000 2.562 463 C HA 0.146 4.606 4.460 -0.000 0.000 0.266 463 C C 1.321 176.274 174.990 -0.062 0.000 1.382 463 C CA -0.511 58.472 59.018 -0.058 0.000 1.742 463 C CB -0.758 26.928 27.740 -0.089 0.000 1.812 463 C HN 0.286 nan 8.230 nan 0.000 0.559 464 M N 2.499 121.977 119.600 -0.205 0.000 2.250 464 M HA 0.273 4.753 4.480 -0.000 0.000 0.344 464 M C -2.431 173.781 176.300 -0.148 0.000 1.150 464 M CA -2.750 52.285 55.300 -0.442 0.000 1.147 464 M CB -0.138 31.770 32.600 -1.154 0.000 1.498 464 M HN -0.154 nan 8.290 nan 0.000 0.461 465 P HA -0.014 nan 4.420 nan 0.000 0.270 465 P C -0.215 177.262 177.300 0.295 0.000 1.242 465 P CA -0.139 62.904 63.100 -0.093 0.000 0.768 465 P CB -0.126 31.150 31.700 -0.706 0.000 0.820 466 N N 4.115 123.054 118.700 0.398 0.000 2.160 466 N HA -0.167 4.573 4.740 -0.000 0.000 0.283 466 N C 1.519 177.229 175.510 0.335 0.000 1.363 466 N CA 0.376 53.623 53.050 0.327 0.000 0.848 466 N CB 0.479 39.100 38.487 0.223 0.000 1.127 466 N HN 0.440 nan 8.380 nan 0.000 0.493 467 R N 2.918 123.597 120.500 0.299 0.000 2.235 467 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 467 R C 1.436 177.776 176.300 0.067 0.000 1.059 467 R CA 1.049 57.248 56.100 0.164 0.000 0.997 467 R CB -0.017 30.298 30.300 0.026 0.000 0.884 467 R HN 0.608 nan 8.270 nan 0.000 0.462 468 E N 0.859 121.088 120.200 0.047 0.000 2.086 468 E HA -0.064 4.286 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 0.679 57.075 56.400 -0.007 0.000 0.813 468 E CB 0.283 29.980 29.700 -0.004 0.000 0.768 468 E HN 0.207 nan 8.360 nan 0.000 0.457 469 V N 0.481 120.317 119.914 -0.130 0.000 2.295 469 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 469 V C 0.862 176.673 176.094 -0.472 0.000 1.049 469 V CA 1.562 63.642 62.300 -0.366 0.000 1.024 469 V CB -0.411 31.048 31.823 -0.606 0.000 0.648 469 V HN 0.316 nan 8.190 nan 0.000 0.447 470 Y N 0.260 120.566 120.300 0.011 0.000 2.883 470 Y HA 0.249 4.799 4.550 -0.000 0.000 0.385 470 Y C 1.879 177.762 175.900 -0.029 0.000 1.067 470 Y CA -0.000 58.091 58.100 -0.015 0.000 1.682 470 Y CB -0.265 38.175 38.460 -0.033 0.000 1.606 470 Y HN 0.228 nan 8.280 nan 0.000 0.508 471 S N -1.501 114.219 115.700 0.033 0.000 2.481 471 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 471 S C 0.971 175.575 174.600 0.006 0.000 0.996 471 S CA 0.774 58.978 58.200 0.007 0.000 0.942 471 S CB -0.350 62.840 63.200 -0.017 0.000 0.768 471 S HN 0.470 nan 8.310 nan 0.000 0.520 472 T N -0.788 113.780 114.554 0.022 0.000 2.916 472 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 472 T C -3.499 171.226 174.700 0.042 0.000 1.055 472 T CA -2.313 59.796 62.100 0.016 0.000 1.009 472 T CB 1.526 70.397 68.868 0.005 0.000 1.118 472 T HN -0.090 nan 8.240 nan 0.000 0.497 473 P HA 0.493 nan 4.420 nan 0.000 0.268 473 P C -0.962 176.352 177.300 0.023 0.000 1.205 473 P CA -0.295 62.805 63.100 0.000 0.000 0.771 473 P CB 0.418 32.096 31.700 -0.036 0.000 0.858 474 A N 1.999 124.833 122.820 0.024 0.000 2.350 474 A HA 0.885 5.205 4.320 -0.000 0.000 0.318 474 A C -0.879 176.672 177.584 -0.055 0.000 1.132 474 A CA -0.491 51.572 52.037 0.044 0.000 0.811 474 A CB 1.483 20.608 19.000 0.208 0.000 1.313 474 A HN 0.572 nan 8.150 nan 0.000 0.454 475 A N -0.018 122.782 122.820 -0.033 0.000 2.549 475 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 475 A C -0.646 176.921 177.584 -0.028 0.000 1.061 475 A CA -0.422 51.569 52.037 -0.077 0.000 0.690 475 A CB 1.462 20.420 19.000 -0.069 0.000 1.287 475 A HN 0.916 nan 8.150 nan 0.000 0.402 476 T N 1.936 116.462 114.554 -0.047 0.000 2.881 476 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 476 T C -0.772 173.988 174.700 0.100 0.000 0.990 476 T CA -0.013 62.131 62.100 0.075 0.000 0.976 476 T CB 0.878 69.883 68.868 0.229 0.000 0.970 476 T HN 0.649 nan 8.240 nan 0.000 0.438 477 I N 3.201 123.826 120.570 0.091 0.000 2.306 477 I HA 0.482 4.651 4.170 -0.000 0.000 0.288 477 I C -0.262 175.926 176.117 0.118 0.000 1.036 477 I CA 0.030 61.380 61.300 0.083 0.000 1.221 477 I CB 0.308 38.322 38.000 0.023 0.000 1.385 477 I HN 0.465 nan 8.210 nan 0.000 0.472 478 S N 6.975 122.781 115.700 0.178 0.000 2.608 478 S HA 0.464 4.934 4.470 -0.000 0.000 0.291 478 S C -0.182 174.453 174.600 0.058 0.000 1.146 478 S CA -0.716 57.544 58.200 0.098 0.000 1.043 478 S CB 1.512 64.735 63.200 0.039 0.000 1.037 478 S HN 0.716 nan 8.310 nan 0.000 0.520 479 R N 0.393 120.909 120.500 0.026 0.000 2.698 479 R HA 0.163 4.502 4.340 -0.000 0.000 0.266 479 R C -0.855 175.463 176.300 0.032 0.000 1.026 479 R CA 0.229 56.341 56.100 0.019 0.000 1.102 479 R CB 0.037 30.343 30.300 0.010 0.000 0.978 479 R HN 0.612 nan 8.270 nan 0.000 0.436 480 C N 4.894 124.220 119.300 0.043 0.000 2.789 480 C HA 0.482 4.942 4.460 -0.000 0.000 0.324 480 C C 0.408 175.443 174.990 0.074 0.000 1.042 480 C CA -0.251 58.816 59.018 0.081 0.000 1.396 480 C CB -0.196 27.627 27.740 0.138 0.000 1.870 480 C HN 1.003 nan 8.230 nan 0.000 0.470 481 G N 4.738 113.574 108.800 0.060 0.000 2.491 481 G HA2 0.462 4.422 3.960 -0.000 0.000 0.238 481 G HA3 0.462 4.422 3.960 -0.000 0.000 0.238 481 G C -0.662 174.284 174.900 0.077 0.000 1.277 481 G CA -0.118 45.015 45.100 0.055 0.000 0.851 481 G HN 0.830 nan 8.290 nan 0.000 0.573 482 L N 1.444 122.716 121.223 0.082 0.000 2.346 482 L HA 0.291 4.631 4.340 -0.000 0.000 0.276 482 L C 0.316 177.231 176.870 0.076 0.000 1.006 482 L CA -0.746 54.157 54.840 0.105 0.000 0.817 482 L CB 1.882 44.043 42.059 0.170 0.000 1.272 482 L HN 0.660 nan 8.230 nan 0.000 0.421 483 D N 1.133 121.569 120.400 0.061 0.000 2.702 483 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 483 D C 1.126 177.445 176.300 0.032 0.000 1.164 483 D CA 1.006 55.032 54.000 0.043 0.000 0.638 483 D CB -0.152 40.681 40.800 0.055 0.000 1.041 483 D HN 0.595 nan 8.370 nan 0.000 0.422 484 S N -0.980 114.736 115.700 0.027 0.000 2.382 484 S HA -0.108 4.361 4.470 -0.000 0.000 0.228 484 S C 2.089 176.697 174.600 0.013 0.000 1.027 484 S CA 1.017 59.229 58.200 0.021 0.000 0.991 484 S CB 0.012 63.223 63.200 0.019 0.000 0.823 484 S HN 0.541 nan 8.310 nan 0.000 0.469 485 I N 1.637 122.211 120.570 0.007 0.000 2.142 485 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 485 I C 2.731 178.851 176.117 0.006 0.000 1.078 485 I CA 1.214 62.516 61.300 0.003 0.000 1.343 485 I CB -0.509 37.489 38.000 -0.004 0.000 1.046 485 I HN 0.268 nan 8.210 nan 0.000 0.405 486 A N 0.530 123.355 122.820 0.009 0.000 1.902 486 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 486 A C 2.195 179.787 177.584 0.014 0.000 1.181 486 A CA 1.954 53.997 52.037 0.011 0.000 0.623 486 A CB -0.947 18.062 19.000 0.014 0.000 0.818 486 A HN 0.395 nan 8.150 nan 0.000 0.443 487 V N -3.279 116.647 119.914 0.019 0.000 3.623 487 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 487 V C 0.507 176.611 176.094 0.016 0.000 1.248 487 V CA 0.966 63.278 62.300 0.020 0.000 1.156 487 V CB -0.830 31.010 31.823 0.027 0.000 0.870 487 V HN 0.524 nan 8.190 nan 0.000 0.453 488 D N 1.224 121.631 120.400 0.013 0.000 2.708 488 D HA -0.125 4.515 4.640 -0.000 0.000 0.236 488 D C 1.263 177.570 176.300 0.011 0.000 1.146 488 D CA 1.465 55.471 54.000 0.010 0.000 0.662 488 D CB -1.438 39.367 40.800 0.008 0.000 1.059 488 D HN 1.501 nan 8.370 nan 0.000 0.428 489 G N -1.245 107.563 108.800 0.014 0.000 2.225 489 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.267 489 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.267 489 G C 0.590 175.499 174.900 0.015 0.000 1.024 489 G CA 0.707 45.816 45.100 0.014 0.000 0.784 489 G HN 1.487 nan 8.290 nan 0.000 0.507 490 A N 0.026 122.856 122.820 0.017 0.000 2.567 490 A HA 0.483 4.803 4.320 -0.000 0.000 0.240 490 A C 0.141 177.736 177.584 0.018 0.000 1.053 490 A CA 0.314 52.361 52.037 0.017 0.000 0.755 490 A CB 0.363 19.375 19.000 0.020 0.000 0.978 490 A HN 0.217 nan 8.150 nan 0.000 0.507 491 P HA -0.113 nan 4.420 nan 0.000 0.218 491 P C 1.041 178.351 177.300 0.017 0.000 1.148 491 P CA 1.740 64.849 63.100 0.015 0.000 0.822 491 P CB 0.075 31.783 31.700 0.012 0.000 0.784 492 S N -1.572 114.140 115.700 0.020 0.000 2.685 492 S HA 0.217 4.686 4.470 -0.000 0.000 0.240 492 S C 0.994 175.612 174.600 0.030 0.000 0.967 492 S CA -0.356 57.857 58.200 0.023 0.000 1.009 492 S CB -0.509 62.705 63.200 0.023 0.000 0.776 492 S HN -0.031 nan 8.310 nan 0.000 0.467 493 R N 0.766 121.285 120.500 0.031 0.000 2.629 493 R HA 0.391 4.731 4.340 -0.000 0.000 0.386 493 R C -0.624 175.702 176.300 0.043 0.000 1.071 493 R CA -0.084 56.042 56.100 0.043 0.000 1.104 493 R CB 0.599 30.925 30.300 0.045 0.000 1.370 493 R HN 0.273 nan 8.270 nan 0.000 0.574 494 S N 1.348 117.064 115.700 0.027 0.000 2.472 494 S HA 0.573 5.043 4.470 -0.000 0.000 0.303 494 S C 0.470 175.059 174.600 -0.018 0.000 1.099 494 S CA -0.718 57.492 58.200 0.017 0.000 1.077 494 S CB 1.657 64.865 63.200 0.013 0.000 1.031 494 S HN 0.316 nan 8.310 nan 0.000 0.487 495 I N -0.318 120.222 120.570 -0.049 0.000 3.775 495 I HA 0.732 4.902 4.170 -0.000 0.000 0.272 495 I C -0.954 175.110 176.117 -0.088 0.000 1.292 495 I CA -0.890 60.316 61.300 -0.156 0.000 1.050 495 I CB 1.054 38.791 38.000 -0.438 0.000 1.422 495 I HN 0.248 nan 8.210 nan 0.000 0.561 496 D N 0.758 121.084 120.400 -0.124 0.000 2.350 496 D HA 0.429 5.069 4.640 -0.000 0.000 0.245 496 D C -1.630 174.631 176.300 -0.064 0.000 1.036 496 D CA -0.061 53.904 54.000 -0.057 0.000 0.848 496 D CB 2.173 42.941 40.800 -0.053 0.000 1.307 496 D HN 0.674 nan 8.370 nan 0.000 0.469 497 C N 3.206 122.490 119.300 -0.027 0.000 2.369 497 C HA 0.707 5.167 4.460 -0.000 0.000 0.322 497 C C -0.574 174.391 174.990 -0.042 0.000 1.258 497 C CA -0.631 58.292 59.018 -0.158 0.000 1.487 497 C CB -0.043 27.644 27.740 -0.088 0.000 2.165 497 C HN 0.654 nan 8.230 nan 0.000 0.483 498 M N 6.329 125.815 119.600 -0.191 0.000 2.243 498 M HA 0.542 5.022 4.480 -0.000 0.000 0.324 498 M C -1.294 174.791 176.300 -0.360 0.000 1.031 498 M CA -0.690 54.509 55.300 -0.167 0.000 0.949 498 M CB 1.243 33.759 32.600 -0.140 0.000 1.615 498 M HN 0.722 nan 8.290 nan 0.000 0.430 499 L N 6.870 127.748 121.223 -0.573 0.000 2.290 499 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 499 L C -1.259 175.312 176.870 -0.499 0.000 1.078 499 L CA 0.198 54.545 54.840 -0.821 0.000 0.815 499 L CB 0.702 41.933 42.059 -1.381 0.000 1.162 499 L HN 0.649 nan 8.230 nan 0.000 0.435 500 I N 6.521 126.826 120.570 -0.442 0.000 2.362 500 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 500 I C -0.482 175.430 176.117 -0.342 0.000 0.994 500 I CA -0.490 60.625 61.300 -0.309 0.000 1.158 500 I CB 1.441 39.309 38.000 -0.220 0.000 1.315 500 I HN 0.481 nan 8.210 nan 0.000 0.451 501 I N 6.748 127.113 120.570 -0.341 0.000 2.315 501 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 501 I C 0.234 176.184 176.117 -0.279 0.000 1.006 501 I CA -0.157 60.878 61.300 -0.442 0.000 1.265 501 I CB 0.445 38.029 38.000 -0.694 0.000 1.387 501 I HN 0.606 nan 8.210 nan 0.000 0.475 502 N N 3.715 122.283 118.700 -0.220 0.000 2.740 502 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 502 N C -0.082 175.378 175.510 -0.085 0.000 1.062 502 N CA 0.733 53.717 53.050 -0.111 0.000 0.704 502 N CB -0.837 37.614 38.487 -0.060 0.000 0.968 502 N HN 0.590 nan 8.380 nan 0.000 0.547 503 K N 0.989 121.332 120.400 -0.095 0.000 2.339 503 K HA 0.213 4.533 4.320 -0.000 0.000 0.286 503 K C -2.278 174.286 176.600 -0.060 0.000 1.050 503 K CA -1.304 54.940 56.287 -0.072 0.000 0.956 503 K CB 0.648 33.101 32.500 -0.077 0.000 0.990 503 K HN -0.104 nan 8.250 nan 0.000 0.475 504 P HA 0.022 nan 4.420 nan 0.000 0.266 504 P C -1.460 175.815 177.300 -0.042 0.000 1.195 504 P CA 0.111 63.181 63.100 -0.049 0.000 0.768 504 P CB 0.599 32.272 31.700 -0.044 0.000 0.838 505 K N 2.355 122.731 120.400 -0.041 0.000 2.588 505 K HA 0.535 4.855 4.320 -0.000 0.000 0.250 505 K C 0.428 177.007 176.600 -0.036 0.000 0.972 505 K CA 0.213 56.479 56.287 -0.036 0.000 0.821 505 K CB 0.838 33.316 32.500 -0.037 0.000 1.249 505 K HN 0.586 nan 8.250 nan 0.000 0.442 506 G N 1.782 110.562 108.800 -0.032 0.000 2.634 506 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.309 506 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.309 506 G C 0.440 175.322 174.900 -0.031 0.000 1.265 506 G CA 0.630 45.712 45.100 -0.030 0.000 0.998 506 G HN 1.319 nan 8.290 nan 0.000 0.551 507 V N -1.507 118.390 119.914 -0.028 0.000 3.342 507 V HA 0.743 4.863 4.120 -0.000 0.000 0.322 507 V C 1.240 177.318 176.094 -0.026 0.000 1.370 507 V CA 0.712 62.996 62.300 -0.027 0.000 1.170 507 V CB -0.394 31.418 31.823 -0.017 0.000 1.101 507 V HN 2.027 nan 8.190 nan 0.000 0.442 508 A N 0.613 123.417 122.820 -0.026 0.000 2.407 508 A HA 0.528 4.848 4.320 -0.000 0.000 0.248 508 A C 1.270 178.827 177.584 -0.045 0.000 1.082 508 A CA 0.686 52.719 52.037 -0.008 0.000 0.785 508 A CB 0.464 19.465 19.000 0.002 0.000 1.020 508 A HN 0.414 nan 8.150 nan 0.000 0.489 509 T N 0.585 115.110 114.554 -0.049 0.000 2.983 509 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 509 T C -0.306 174.134 174.700 -0.433 0.000 1.037 509 T CA 1.350 63.296 62.100 -0.257 0.000 1.142 509 T CB -0.208 68.475 68.868 -0.309 0.000 0.876 509 T HN 0.562 nan 8.240 nan 0.000 0.455 510 Y N 1.384 121.717 120.300 0.054 0.000 2.446 510 Y HA 0.553 5.103 4.550 -0.000 0.000 0.345 510 Y C 0.286 176.256 175.900 0.115 0.000 0.984 510 Y CA -1.351 56.774 58.100 0.042 0.000 1.058 510 Y CB 1.791 40.258 38.460 0.012 0.000 1.220 510 Y HN -0.060 nan 8.280 nan 0.000 0.455 511 T N 0.883 115.535 114.554 0.164 0.000 2.900 511 T HA 0.823 5.172 4.350 -0.000 0.000 0.295 511 T C -1.353 173.342 174.700 -0.010 0.000 1.044 511 T CA -0.860 61.303 62.100 0.105 0.000 0.995 511 T CB 1.177 70.041 68.868 -0.006 0.000 1.072 511 T HN 0.550 nan 8.240 nan 0.000 0.473 512 L N 2.082 123.307 121.223 0.004 0.000 2.381 512 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 512 L C -0.467 176.251 176.870 -0.253 0.000 0.988 512 L CA -0.855 53.867 54.840 -0.197 0.000 0.824 512 L CB 2.565 44.532 42.059 -0.154 0.000 1.263 512 L HN 0.818 nan 8.230 nan 0.000 0.410 513 T N 2.492 116.809 114.554 -0.396 0.000 2.815 513 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 513 T C -0.610 173.793 174.700 -0.496 0.000 1.000 513 T CA -0.311 61.606 62.100 -0.305 0.000 0.958 513 T CB 0.609 69.356 68.868 -0.200 0.000 0.944 513 T HN 0.091 nan 8.240 nan 0.000 0.442 514 F N 2.937 122.798 119.950 -0.149 0.000 2.371 514 F HA 0.477 5.004 4.527 -0.000 0.000 0.363 514 F C 0.896 176.405 175.800 -0.484 0.000 1.122 514 F CA -0.915 56.871 58.000 -0.357 0.000 1.129 514 F CB 0.779 39.625 39.000 -0.257 0.000 1.173 514 F HN 0.255 nan 8.300 nan 0.000 0.489 515 R N 4.199 124.434 120.500 -0.441 0.000 2.343 515 R HA 0.519 4.859 4.340 -0.000 0.000 0.320 515 R C -1.709 174.259 176.300 -0.554 0.000 0.956 515 R CA -0.537 55.343 56.100 -0.367 0.000 0.836 515 R CB 0.618 30.797 30.300 -0.202 0.000 1.151 515 R HN 0.421 nan 8.270 nan 0.000 0.450 516 F N 5.579 125.310 119.950 -0.365 0.000 2.410 516 F HA 0.446 4.973 4.527 -0.000 0.000 0.349 516 F C -0.129 175.539 175.800 -0.219 0.000 1.117 516 F CA -0.430 57.350 58.000 -0.366 0.000 1.104 516 F CB 1.163 39.844 39.000 -0.532 0.000 1.122 516 F HN 0.239 nan 8.300 nan 0.000 0.483 517 L N 2.533 123.694 121.223 -0.104 0.000 2.359 517 L HA 0.467 4.807 4.340 -0.000 0.000 0.256 517 L C -0.386 176.400 176.870 -0.140 0.000 1.026 517 L CA -1.194 53.624 54.840 -0.037 0.000 0.828 517 L CB 1.754 43.789 42.059 -0.040 0.000 1.406 517 L HN 0.526 nan 8.230 nan 0.000 0.413 518 N N 0.693 119.400 118.700 0.012 0.000 2.756 518 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 518 N C 0.400 175.890 175.510 -0.035 0.000 1.062 518 N CA 0.747 53.798 53.050 0.003 0.000 0.696 518 N CB -1.289 37.179 38.487 -0.032 0.000 0.946 518 N HN 0.541 nan 8.380 nan 0.000 0.548 519 F N 1.265 121.229 119.950 0.023 0.000 2.269 519 F HA -0.115 4.412 4.527 -0.000 0.000 0.301 519 F C 2.197 178.007 175.800 0.017 0.000 1.082 519 F CA 1.278 59.290 58.000 0.019 0.000 1.360 519 F CB -0.102 38.900 39.000 0.003 0.000 1.041 519 F HN 0.300 nan 8.300 nan 0.000 0.512 520 N N 1.153 119.960 118.700 0.180 0.000 2.585 520 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 520 N C 1.382 176.931 175.510 0.065 0.000 1.102 520 N CA 0.684 53.796 53.050 0.104 0.000 0.920 520 N CB -0.625 37.910 38.487 0.080 0.000 0.963 520 N HN 0.329 nan 8.380 nan 0.000 0.447 521 R N 0.012 120.541 120.500 0.048 0.000 2.189 521 R HA 0.155 4.494 4.340 -0.000 0.000 0.223 521 R C 0.422 176.744 176.300 0.036 0.000 1.092 521 R CA 0.187 56.304 56.100 0.028 0.000 0.989 521 R CB -0.101 30.202 30.300 0.005 0.000 0.876 521 R HN 0.236 nan 8.270 nan 0.000 0.457 522 L N 1.442 122.698 121.223 0.056 0.000 2.455 522 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 522 L C 1.601 178.502 176.870 0.052 0.000 1.174 522 L CA -0.181 54.697 54.840 0.062 0.000 0.869 522 L CB 1.302 43.420 42.059 0.098 0.000 1.130 522 L HN 0.144 nan 8.230 nan 0.000 0.474 523 S N 0.855 116.581 115.700 0.042 0.000 2.481 523 S HA 0.165 4.635 4.470 -0.000 0.000 0.231 523 S C 0.758 175.378 174.600 0.033 0.000 0.996 523 S CA 0.283 58.503 58.200 0.034 0.000 0.942 523 S CB 0.019 63.236 63.200 0.028 0.000 0.768 523 S HN 0.916 nan 8.310 nan 0.000 0.520 524 G N -0.535 108.290 108.800 0.041 0.000 2.427 524 G HA2 0.484 4.444 3.960 -0.000 0.000 0.306 524 G HA3 0.484 4.444 3.960 -0.000 0.000 0.306 524 G C -0.437 174.490 174.900 0.045 0.000 1.280 524 G CA -0.495 44.627 45.100 0.036 0.000 0.837 524 G HN 0.503 nan 8.290 nan 0.000 0.482 525 G N -0.384 108.436 108.800 0.034 0.000 2.305 525 G HA2 0.491 4.451 3.960 -0.000 0.000 0.243 525 G HA3 0.491 4.451 3.960 -0.000 0.000 0.243 525 G C -0.196 174.737 174.900 0.054 0.000 1.288 525 G CA 0.885 46.007 45.100 0.036 0.000 0.901 525 G HN 0.757 nan 8.290 nan 0.000 0.516 526 T N 2.414 117.016 114.554 0.080 0.000 2.916 526 T HA 0.286 4.635 4.350 -0.000 0.000 0.298 526 T C -0.329 174.453 174.700 0.137 0.000 1.031 526 T CA -0.628 61.534 62.100 0.103 0.000 0.993 526 T CB 1.912 70.856 68.868 0.126 0.000 1.045 526 T HN 0.430 nan 8.240 nan 0.000 0.454 527 L N 3.437 124.733 121.223 0.122 0.000 2.534 527 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 527 L C -0.154 176.849 176.870 0.222 0.000 1.178 527 L CA -0.243 54.680 54.840 0.139 0.000 0.907 527 L CB -0.412 41.699 42.059 0.086 0.000 1.164 527 L HN 0.659 nan 8.230 nan 0.000 0.482 528 F N 6.326 126.323 119.950 0.079 0.000 2.661 528 F HA 0.229 4.755 4.527 -0.000 0.000 0.356 528 F C 0.354 176.205 175.800 0.085 0.000 1.244 528 F CA -0.372 57.689 58.000 0.102 0.000 1.290 528 F CB -0.608 38.474 39.000 0.137 0.000 1.677 528 F HN 0.496 nan 8.300 nan 0.000 0.649 529 K N 3.915 124.299 120.400 -0.027 0.000 2.530 529 K HA 0.199 4.519 4.320 -0.000 0.000 0.230 529 K C -0.110 176.448 176.600 -0.070 0.000 1.002 529 K CA -0.322 55.908 56.287 -0.095 0.000 1.014 529 K CB 0.518 33.007 32.500 -0.020 0.000 1.286 529 K HN 0.495 nan 8.250 nan 0.000 0.480 530 T N 0.368 114.845 114.554 -0.128 0.000 2.813 530 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 530 T C 0.345 175.070 174.700 0.043 0.000 1.036 530 T CA -0.387 61.716 62.100 0.005 0.000 1.044 530 T CB 0.784 69.712 68.868 0.099 0.000 0.993 530 T HN 0.376 nan 8.240 nan 0.000 0.535 531 D N 0.486 120.928 120.400 0.070 0.000 2.352 531 D HA 0.200 4.840 4.640 -0.000 0.000 0.238 531 D C -0.016 176.327 176.300 0.073 0.000 1.286 531 D CA -0.437 53.594 54.000 0.052 0.000 0.923 531 D CB 0.332 41.160 40.800 0.046 0.000 1.146 531 D HN 0.429 nan 8.370 nan 0.000 0.471 532 V N 1.768 121.704 119.914 0.037 0.000 2.439 532 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 532 V C 0.354 176.477 176.094 0.049 0.000 1.040 532 V CA -0.148 62.181 62.300 0.048 0.000 1.002 532 V CB 0.010 31.840 31.823 0.011 0.000 1.000 532 V HN 0.212 nan 8.190 nan 0.000 0.477 533 L N 4.909 126.190 121.223 0.096 0.000 2.322 533 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 533 L C 0.195 177.016 176.870 -0.082 0.000 1.036 533 L CA -0.203 54.628 54.840 -0.015 0.000 0.807 533 L CB 1.859 43.994 42.059 0.125 0.000 1.226 533 L HN 0.528 nan 8.230 nan 0.000 0.433 534 T N 2.315 116.665 114.554 -0.340 0.000 2.881 534 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 534 T C -0.770 173.656 174.700 -0.457 0.000 0.990 534 T CA -0.330 61.634 62.100 -0.227 0.000 0.976 534 T CB 0.828 69.631 68.868 -0.109 0.000 0.970 534 T HN 0.142 nan 8.240 nan 0.000 0.438 535 F N 0.585 120.609 119.950 0.124 0.000 2.661 535 F HA 0.814 5.341 4.527 -0.000 0.000 0.347 535 F C 0.698 176.527 175.800 0.049 0.000 1.086 535 F CA -0.916 57.143 58.000 0.097 0.000 1.016 535 F CB 2.104 41.179 39.000 0.125 0.000 1.368 535 F HN 0.282 nan 8.300 nan 0.000 0.505 536 T N 0.290 115.003 114.554 0.265 0.000 2.993 536 T HA 0.556 4.906 4.350 -0.000 0.000 0.312 536 T C -1.949 172.840 174.700 0.149 0.000 1.115 536 T CA -0.684 61.468 62.100 0.087 0.000 1.027 536 T CB 1.417 70.326 68.868 0.068 0.000 1.116 536 T HN 0.536 nan 8.240 nan 0.000 0.464 537 Y N -0.308 120.040 120.300 0.080 0.000 2.638 537 Y HA 0.783 5.333 4.550 -0.000 0.000 0.335 537 Y C -1.069 174.934 175.900 0.172 0.000 1.155 537 Y CA -1.548 56.619 58.100 0.112 0.000 1.046 537 Y CB 0.241 38.614 38.460 -0.145 0.000 1.303 537 Y HN 0.313 nan 8.280 nan 0.000 0.460 538 V N 2.777 123.031 119.914 0.567 0.000 2.508 538 V HA 0.476 4.596 4.120 -0.000 0.000 0.281 538 V C 0.953 177.295 176.094 0.413 0.000 1.041 538 V CA 0.369 62.883 62.300 0.356 0.000 1.016 538 V CB 0.468 32.430 31.823 0.232 0.000 0.984 538 V HN 1.052 nan 8.190 nan 0.000 0.478 539 G N 3.075 111.997 108.800 0.205 0.000 2.572 539 G HA2 0.406 4.366 3.960 -0.000 0.000 0.261 539 G HA3 0.406 4.366 3.960 -0.000 0.000 0.261 539 G C -0.234 174.755 174.900 0.150 0.000 1.197 539 G CA -0.271 44.933 45.100 0.173 0.000 0.870 539 G HN 0.758 nan 8.290 nan 0.000 0.548 540 E N 0.095 120.357 120.200 0.104 0.000 2.373 540 E HA 0.087 4.437 4.350 -0.000 0.000 0.263 540 E C 0.275 176.919 176.600 0.073 0.000 1.073 540 E CA -0.430 56.023 56.400 0.088 0.000 0.894 540 E CB 0.413 30.120 29.700 0.011 0.000 1.008 540 E HN 0.393 nan 8.360 nan 0.000 0.420 541 N N 2.932 121.680 118.700 0.080 0.000 2.529 541 N HA 0.042 4.782 4.740 -0.000 0.000 0.278 541 N C -0.093 175.461 175.510 0.073 0.000 1.146 541 N CA -0.332 52.758 53.050 0.067 0.000 0.980 541 N CB 1.044 39.565 38.487 0.057 0.000 1.124 541 N HN 0.537 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.841 119.800 0.069 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 542 Q CB 0.000 28.776 28.738 0.062 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481