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_F 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 0.000 177.574 177.584 -0.017 0.000 1.274 361 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 361 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 362 P HA 0.816 nan 4.420 nan 0.000 0.283 362 P C -0.961 176.320 177.300 -0.032 0.000 1.278 362 P CA -0.519 62.562 63.100 -0.031 0.000 0.834 362 P CB 1.523 33.203 31.700 -0.034 0.000 1.150 363 I N -0.657 119.884 120.570 -0.049 0.000 2.753 363 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 363 I C -1.808 174.230 176.117 -0.131 0.000 1.425 363 I CA -0.170 61.089 61.300 -0.068 0.000 1.039 363 I CB 2.197 40.181 38.000 -0.028 0.000 1.349 363 I HN 0.311 nan 8.210 nan 0.000 0.430 364 T N 7.803 122.234 114.554 -0.204 0.000 2.809 364 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 364 T C -0.365 174.081 174.700 -0.424 0.000 0.992 364 T CA -0.393 61.526 62.100 -0.301 0.000 0.957 364 T CB 1.414 70.050 68.868 -0.387 0.000 0.942 364 T HN 0.355 nan 8.240 nan 0.000 0.439 365 L N 4.650 125.615 121.223 -0.430 0.000 2.309 365 L HA 0.814 5.154 4.340 -0.000 0.000 0.282 365 L C -0.597 175.903 176.870 -0.617 0.000 1.036 365 L CA -0.862 53.580 54.840 -0.663 0.000 0.806 365 L CB 1.166 42.847 42.059 -0.630 0.000 1.220 365 L HN 0.697 nan 8.230 nan 0.000 0.429 366 W N 1.030 121.622 121.300 -1.180 0.000 2.959 366 W HA 0.333 4.993 4.660 -0.000 0.000 0.358 366 W C 0.269 176.331 176.519 -0.762 0.000 1.228 366 W CA -0.729 56.080 57.345 -0.894 0.000 1.183 366 W CB 0.447 29.597 29.460 -0.517 0.000 1.467 366 W HN 0.482 nan 8.180 nan 0.000 0.578 367 T N -0.529 113.789 114.554 -0.393 0.000 3.067 367 T HA 0.422 4.772 4.350 -0.000 0.000 0.261 367 T C 1.032 175.304 174.700 -0.713 0.000 1.110 367 T CA 1.231 63.140 62.100 -0.319 0.000 1.113 367 T CB -0.673 68.073 68.868 -0.203 0.000 0.917 367 T HN 2.038 nan 8.240 nan 0.000 0.499 368 G N 2.156 110.002 108.800 -1.590 0.000 2.756 368 G HA2 0.026 3.986 3.960 -0.000 0.000 0.678 368 G HA3 0.026 3.986 3.960 -0.000 0.000 0.678 368 G C -3.082 171.279 174.900 -0.900 0.000 1.349 368 G CA -0.645 43.383 45.100 -1.788 0.000 0.847 368 G HN 0.441 nan 8.290 nan 0.000 0.548 369 P HA 0.444 nan 4.420 nan 0.000 0.276 369 P C 0.841 178.081 177.300 -0.100 0.000 1.252 369 P CA 1.317 64.344 63.100 -0.122 0.000 0.802 369 P CB 0.630 32.278 31.700 -0.086 0.000 1.035 370 G N 1.141 109.911 108.800 -0.049 0.000 2.372 370 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.290 370 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.290 370 G C -1.958 172.915 174.900 -0.043 0.000 0.965 370 G CA -0.517 44.553 45.100 -0.049 0.000 1.263 370 G HN 0.539 nan 8.290 nan 0.000 0.498 371 P HA 0.344 nan 4.420 nan 0.000 0.272 371 P C 0.550 177.832 177.300 -0.030 0.000 1.223 371 P CA -0.157 62.925 63.100 -0.031 0.000 0.784 371 P CB 0.923 32.624 31.700 0.003 0.000 0.923 372 S N 0.758 116.438 115.700 -0.033 0.000 2.600 372 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 372 S C 0.836 175.409 174.600 -0.044 0.000 1.325 372 S CA -0.608 57.573 58.200 -0.033 0.000 1.002 372 S CB 0.002 63.188 63.200 -0.022 0.000 0.921 372 S HN 0.305 nan 8.310 nan 0.000 0.554 373 I N 3.235 123.764 120.570 -0.068 0.000 2.573 373 I HA -0.008 4.162 4.170 -0.000 0.000 0.295 373 I C 0.567 176.574 176.117 -0.183 0.000 1.141 373 I CA -0.065 61.166 61.300 -0.116 0.000 1.364 373 I CB -0.578 37.336 38.000 -0.143 0.000 1.447 373 I HN 0.590 nan 8.210 nan 0.000 0.571 374 N N 3.984 122.602 118.700 -0.137 0.000 2.197 374 N HA 0.120 4.860 4.740 -0.000 0.000 0.228 374 N C 0.151 175.620 175.510 -0.069 0.000 1.212 374 N CA -0.276 52.718 53.050 -0.093 0.000 0.883 374 N CB 0.931 39.421 38.487 0.006 0.000 1.107 374 N HN 0.444 nan 8.380 nan 0.000 0.519 375 G N 0.357 109.064 108.800 -0.155 0.000 2.588 375 G HA2 0.534 4.494 3.960 -0.000 0.000 0.312 375 G HA3 0.534 4.494 3.960 -0.000 0.000 0.312 375 G C -1.328 173.471 174.900 -0.168 0.000 1.257 375 G CA -0.545 44.538 45.100 -0.028 0.000 0.994 375 G HN 0.107 nan 8.290 nan 0.000 0.498 376 F N 1.890 121.804 119.950 -0.060 0.000 2.404 376 F HA 0.504 5.031 4.527 -0.000 0.000 0.345 376 F C 0.635 176.347 175.800 -0.147 0.000 1.110 376 F CA -0.516 57.422 58.000 -0.104 0.000 1.130 376 F CB 1.690 40.650 39.000 -0.067 0.000 1.129 376 F HN 0.163 nan 8.300 nan 0.000 0.500 377 I N 3.826 124.345 120.570 -0.084 0.000 2.406 377 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 377 I C -0.504 175.591 176.117 -0.035 0.000 0.999 377 I CA -0.856 60.361 61.300 -0.139 0.000 1.124 377 I CB 1.281 39.021 38.000 -0.432 0.000 1.289 377 I HN 0.600 nan 8.210 nan 0.000 0.441 378 N N 4.439 123.142 118.700 0.006 0.000 2.740 378 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 378 N C -0.396 175.143 175.510 0.050 0.000 1.062 378 N CA 1.136 54.197 53.050 0.018 0.000 0.704 378 N CB -1.229 37.263 38.487 0.008 0.000 0.968 378 N HN 0.783 nan 8.380 nan 0.000 0.547 379 D N -3.245 117.208 120.400 0.088 0.000 3.076 379 D HA -0.154 4.486 4.640 -0.000 0.000 0.218 379 D C -0.669 175.796 176.300 0.275 0.000 1.156 379 D CA 1.824 55.890 54.000 0.111 0.000 0.921 379 D CB -1.636 39.170 40.800 0.010 0.000 1.113 379 D HN 0.552 nan 8.370 nan 0.000 0.418 380 T N 0.515 115.239 114.554 0.283 0.000 2.841 380 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 380 T C -2.688 171.954 174.700 -0.097 0.000 0.991 380 T CA -1.408 60.776 62.100 0.140 0.000 0.966 380 T CB 2.814 71.700 68.868 0.029 0.000 0.962 380 T HN -0.230 nan 8.240 nan 0.000 0.438 381 P HA 0.196 nan 4.420 nan 0.000 0.271 381 P C 0.668 177.735 177.300 -0.388 0.000 1.226 381 P CA -0.250 62.358 63.100 -0.820 0.000 0.765 381 P CB 0.724 31.939 31.700 -0.809 0.000 0.835 382 V N 1.275 120.967 119.914 -0.370 0.000 3.332 382 V HA 0.307 4.427 4.120 -0.000 0.000 0.263 382 V C 0.383 176.351 176.094 -0.209 0.000 1.562 382 V CA 0.327 62.466 62.300 -0.268 0.000 1.040 382 V CB 0.045 31.632 31.823 -0.394 0.000 0.857 382 V HN 0.188 nan 8.190 nan 0.000 0.428 383 I N 1.905 122.350 120.570 -0.207 0.000 2.441 383 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 383 I C -0.133 175.996 176.117 0.021 0.000 0.994 383 I CA -0.418 60.871 61.300 -0.017 0.000 1.144 383 I CB 1.838 39.884 38.000 0.076 0.000 1.314 383 I HN 0.174 nan 8.210 nan 0.000 0.445 384 R N 4.783 125.328 120.500 0.074 0.000 2.230 384 R HA 0.428 4.768 4.340 -0.000 0.000 0.337 384 R C -1.191 175.137 176.300 0.048 0.000 1.063 384 R CA -0.295 55.825 56.100 0.034 0.000 0.935 384 R CB 0.373 30.685 30.300 0.020 0.000 1.121 384 R HN 0.687 nan 8.270 nan 0.000 0.486 385 C N 5.494 124.804 119.300 0.016 0.000 2.265 385 C HA 0.301 4.761 4.460 -0.000 0.000 0.332 385 C C -0.113 174.773 174.990 -0.173 0.000 1.248 385 C CA -1.038 57.896 59.018 -0.140 0.000 1.727 385 C CB -0.674 27.059 27.740 -0.012 0.000 2.348 385 C HN 0.701 nan 8.230 nan 0.000 0.519 386 F N 4.872 124.582 119.950 -0.400 0.000 2.404 386 F HA 0.722 5.249 4.527 -0.000 0.000 0.358 386 F C -0.271 175.370 175.800 -0.265 0.000 1.120 386 F CA -0.539 57.305 58.000 -0.260 0.000 1.144 386 F CB 0.147 39.019 39.000 -0.214 0.000 1.133 386 F HN 0.487 nan 8.300 nan 0.000 0.495 387 I N 6.836 127.035 120.570 -0.618 0.000 2.533 387 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 387 I C -1.371 174.624 176.117 -0.202 0.000 1.056 387 I CA -0.788 60.368 61.300 -0.239 0.000 1.057 387 I CB 1.955 39.999 38.000 0.073 0.000 1.240 387 I HN 0.625 nan 8.210 nan 0.000 0.423 388 C N 7.957 127.240 119.300 -0.029 0.000 2.432 388 C HA 0.573 5.033 4.460 -0.000 0.000 0.334 388 C C -0.873 174.178 174.990 0.103 0.000 1.155 388 C CA -0.449 58.588 59.018 0.032 0.000 1.335 388 C CB 0.339 28.126 27.740 0.078 0.000 1.964 388 C HN 0.726 nan 8.230 nan 0.000 0.444 389 L N 6.268 127.534 121.223 0.072 0.000 2.301 389 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 389 L C 0.265 177.090 176.870 -0.075 0.000 1.022 389 L CA 0.212 55.079 54.840 0.045 0.000 0.854 389 L CB 1.385 43.522 42.059 0.130 0.000 1.226 389 L HN 0.651 nan 8.230 nan 0.000 0.429 390 T N 2.379 116.881 114.554 -0.087 0.000 2.743 390 T HA 0.354 4.704 4.350 -0.000 0.000 0.292 390 T C -0.109 174.525 174.700 -0.111 0.000 0.972 390 T CA -0.461 61.572 62.100 -0.111 0.000 0.967 390 T CB 1.167 69.980 68.868 -0.093 0.000 0.926 390 T HN 0.316 nan 8.240 nan 0.000 0.459 391 R N 3.490 123.928 120.500 -0.102 0.000 2.265 391 R HA 0.380 4.720 4.340 -0.000 0.000 0.319 391 R C -0.252 176.012 176.300 -0.059 0.000 1.006 391 R CA -0.205 55.845 56.100 -0.083 0.000 0.880 391 R CB 0.247 30.508 30.300 -0.064 0.000 1.077 391 R HN 0.564 nan 8.270 nan 0.000 0.454 392 D N 1.261 121.632 120.400 -0.049 0.000 2.871 392 D HA 0.049 4.689 4.640 -0.000 0.000 0.223 392 D C 0.908 177.194 176.300 -0.023 0.000 1.225 392 D CA 0.505 54.485 54.000 -0.033 0.000 1.188 392 D CB 0.233 41.017 40.800 -0.028 0.000 1.105 392 D HN 0.558 nan 8.370 nan 0.000 0.444 393 S N 0.033 115.723 115.700 -0.016 0.000 2.368 393 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 393 S C 1.423 176.023 174.600 -0.001 0.000 1.029 393 S CA 1.734 59.928 58.200 -0.008 0.000 0.988 393 S CB -0.037 63.159 63.200 -0.007 0.000 0.838 393 S HN 0.352 nan 8.310 nan 0.000 0.462 394 N N -0.666 118.034 118.700 -0.001 0.000 2.297 394 N HA 0.312 5.052 4.740 -0.000 0.000 0.247 394 N C -0.294 175.224 175.510 0.014 0.000 1.138 394 N CA -0.062 52.995 53.050 0.012 0.000 0.813 394 N CB 0.206 38.703 38.487 0.016 0.000 1.496 394 N HN 0.321 nan 8.380 nan 0.000 0.480 395 L N 1.253 122.473 121.223 -0.006 0.000 2.375 395 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 395 L C -0.360 176.449 176.870 -0.102 0.000 1.058 395 L CA -1.114 53.710 54.840 -0.027 0.000 0.803 395 L CB 1.919 43.965 42.059 -0.021 0.000 1.212 395 L HN -0.226 nan 8.230 nan 0.000 0.451 396 V N 0.500 120.270 119.914 -0.241 0.000 2.435 396 V HA 0.318 4.438 4.120 -0.000 0.000 0.290 396 V C 0.054 175.910 176.094 -0.397 0.000 1.030 396 V CA -0.435 61.632 62.300 -0.387 0.000 0.881 396 V CB 1.682 33.089 31.823 -0.695 0.000 0.983 396 V HN 0.747 nan 8.190 nan 0.000 0.445 397 T N 4.422 118.845 114.554 -0.218 0.000 2.749 397 T HA 0.422 4.771 4.350 -0.000 0.000 0.287 397 T C -0.179 174.487 174.700 -0.057 0.000 0.970 397 T CA -0.250 61.780 62.100 -0.116 0.000 0.980 397 T CB 1.335 70.174 68.868 -0.047 0.000 0.924 397 T HN 0.352 nan 8.240 nan 0.000 0.456 398 V N 5.524 125.461 119.914 0.039 0.000 2.432 398 V HA 0.315 4.435 4.120 -0.000 0.000 0.271 398 V C 0.474 176.706 176.094 0.231 0.000 1.046 398 V CA -0.713 61.716 62.300 0.216 0.000 0.945 398 V CB 0.767 32.849 31.823 0.433 0.000 0.992 398 V HN 0.781 nan 8.190 nan 0.000 0.471 399 N N 4.041 122.867 118.700 0.211 0.000 2.443 399 N HA 0.712 5.452 4.740 -0.000 0.000 0.269 399 N C -0.905 174.757 175.510 0.253 0.000 0.985 399 N CA -0.107 53.063 53.050 0.200 0.000 0.921 399 N CB 2.079 40.669 38.487 0.171 0.000 1.195 399 N HN 0.760 nan 8.380 nan 0.000 0.492 400 A N 1.957 124.913 122.820 0.227 0.000 2.572 400 A HA 0.747 5.067 4.320 -0.000 0.000 0.295 400 A C -1.079 176.516 177.584 0.020 0.000 1.072 400 A CA -0.556 51.540 52.037 0.098 0.000 0.691 400 A CB 1.359 20.332 19.000 -0.045 0.000 1.291 400 A HN 0.690 nan 8.150 nan 0.000 0.404 401 S N -0.328 115.239 115.700 -0.221 0.000 2.570 401 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 401 S C -1.242 173.055 174.600 -0.504 0.000 1.149 401 S CA -0.638 57.453 58.200 -0.182 0.000 0.837 401 S CB 1.049 64.201 63.200 -0.079 0.000 1.124 401 S HN 0.784 nan 8.310 nan 0.000 0.465 402 F N 0.026 119.957 119.950 -0.032 0.000 2.578 402 F HA 0.730 5.257 4.527 -0.000 0.000 0.311 402 F C -0.705 174.979 175.800 -0.194 0.000 1.094 402 F CA -0.932 57.021 58.000 -0.078 0.000 0.923 402 F CB 2.509 41.463 39.000 -0.078 0.000 1.230 402 F HN 0.502 nan 8.300 nan 0.000 0.450 403 V N 1.888 121.850 119.914 0.080 0.000 2.525 403 V HA 0.638 4.758 4.120 -0.000 0.000 0.299 403 V C 0.139 176.346 176.094 0.189 0.000 1.034 403 V CA -0.891 61.436 62.300 0.045 0.000 0.863 403 V CB 1.674 33.507 31.823 0.017 0.000 0.999 403 V HN 0.937 nan 8.190 nan 0.000 0.423 404 G N 3.323 112.345 108.800 0.370 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 -0.587 174.434 174.900 0.203 0.000 1.227 404 G CA -0.073 45.277 45.100 0.417 0.000 0.835 404 G HN 0.558 nan 8.290 nan 0.000 0.556 405 E N -0.395 119.885 120.200 0.133 0.000 2.392 405 E HA 0.592 4.942 4.350 -0.000 0.000 0.269 405 E C 0.785 177.425 176.600 0.067 0.000 0.924 405 E CA 0.264 56.706 56.400 0.070 0.000 0.784 405 E CB 1.865 31.576 29.700 0.020 0.000 1.292 405 E HN 1.001 nan 8.360 nan 0.000 0.447 406 G N 1.232 110.053 108.800 0.035 0.000 2.591 406 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.298 406 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.298 406 G C 0.936 175.846 174.900 0.016 0.000 1.195 406 G CA 0.649 45.762 45.100 0.022 0.000 0.989 406 G HN 0.701 nan 8.290 nan 0.000 0.551 407 G N -1.303 107.502 108.800 0.009 0.000 2.471 407 G HA2 0.100 4.060 3.960 -0.000 0.000 0.219 407 G HA3 0.100 4.060 3.960 -0.000 0.000 0.219 407 G C 1.320 176.088 174.900 -0.220 0.000 1.125 407 G CA 1.569 46.613 45.100 -0.093 0.000 0.775 407 G HN 0.631 nan 8.290 nan 0.000 0.548 408 Y N -0.548 119.678 120.300 -0.124 0.000 2.470 408 Y HA 0.287 4.837 4.550 -0.000 0.000 0.284 408 Y C 2.480 178.367 175.900 -0.023 0.000 1.188 408 Y CA -0.276 57.732 58.100 -0.153 0.000 1.269 408 Y CB 0.242 38.555 38.460 -0.246 0.000 1.094 408 Y HN 0.080 nan 8.280 nan 0.000 0.518 409 R N 0.549 121.105 120.500 0.092 0.000 2.075 409 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 409 R C 0.055 176.429 176.300 0.124 0.000 1.126 409 R CA 1.066 57.236 56.100 0.117 0.000 0.963 409 R CB 0.072 30.411 30.300 0.065 0.000 0.858 409 R HN 0.171 nan 8.270 nan 0.000 0.435 410 I N 2.100 122.700 120.570 0.049 0.000 2.404 410 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 410 I C -0.461 175.643 176.117 -0.022 0.000 0.992 410 I CA -1.175 60.153 61.300 0.048 0.000 1.149 410 I CB 1.980 39.989 38.000 0.015 0.000 1.315 410 I HN -0.100 nan 8.210 nan 0.000 0.446 411 V N 2.506 122.444 119.914 0.040 0.000 2.667 411 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 411 V C 0.076 176.186 176.094 0.026 0.000 1.048 411 V CA -0.508 61.766 62.300 -0.044 0.000 0.928 411 V CB 1.458 33.291 31.823 0.016 0.000 1.004 411 V HN 0.830 nan 8.190 nan 0.000 0.444 412 S N 2.481 118.157 115.700 -0.039 0.000 2.664 412 S HA 0.676 5.146 4.470 -0.000 0.000 0.304 412 S C -1.969 172.668 174.600 0.062 0.000 1.099 412 S CA -1.603 56.605 58.200 0.014 0.000 1.003 412 S CB 1.806 64.989 63.200 -0.028 0.000 1.092 412 S HN 0.561 nan 8.310 nan 0.000 0.525 413 P HA -0.053 nan 4.420 nan 0.000 0.221 413 P C 1.195 178.553 177.300 0.097 0.000 1.145 413 P CA 1.471 64.646 63.100 0.125 0.000 0.795 413 P CB -0.327 31.425 31.700 0.087 0.000 0.775 414 T N -5.096 109.475 114.554 0.027 0.000 3.129 414 T HA 0.034 4.384 4.350 -0.000 0.000 0.251 414 T C 0.826 175.492 174.700 -0.057 0.000 1.117 414 T CA -0.254 61.845 62.100 -0.001 0.000 1.034 414 T CB -0.697 68.159 68.868 -0.019 0.000 0.968 414 T HN -0.005 nan 8.240 nan 0.000 0.526 415 Q N 3.403 123.122 119.800 -0.134 0.000 2.263 415 Q HA 0.196 4.536 4.340 -0.000 0.000 0.289 415 Q C 0.227 176.066 176.000 -0.269 0.000 1.061 415 Q CA -0.122 55.471 55.803 -0.349 0.000 0.927 415 Q CB 0.437 28.705 28.738 -0.783 0.000 1.154 415 Q HN 0.501 nan 8.270 nan 0.000 0.378 416 S N 4.327 119.931 115.700 -0.160 0.000 2.584 416 S HA 0.243 4.713 4.470 -0.000 0.000 0.273 416 S C -0.113 174.537 174.600 0.084 0.000 1.311 416 S CA -0.919 57.278 58.200 -0.005 0.000 1.034 416 S CB 0.897 64.111 63.200 0.022 0.000 0.939 416 S HN 0.762 nan 8.310 nan 0.000 0.513 417 Q N 2.088 122.002 119.800 0.191 0.000 2.454 417 Q HA 0.340 4.680 4.340 -0.000 0.000 0.247 417 Q C -0.617 175.568 176.000 0.309 0.000 1.028 417 Q CA -0.125 55.838 55.803 0.267 0.000 0.910 417 Q CB -0.016 28.837 28.738 0.191 0.000 1.276 417 Q HN 0.874 nan 8.270 nan 0.000 0.489 418 F N -2.516 117.570 119.950 0.227 0.000 2.693 418 F HA 0.654 5.181 4.527 -0.000 0.000 0.309 418 F C -1.316 174.605 175.800 0.202 0.000 1.129 418 F CA -1.082 57.015 58.000 0.161 0.000 0.948 418 F CB 1.320 40.380 39.000 0.101 0.000 1.315 418 F HN 0.380 nan 8.300 nan 0.000 0.447 419 S N 1.919 117.832 115.700 0.355 0.000 2.454 419 S HA 0.696 5.166 4.470 -0.000 0.000 0.306 419 S C -0.867 173.938 174.600 0.342 0.000 1.100 419 S CA -0.721 57.627 58.200 0.247 0.000 1.087 419 S CB 1.215 64.486 63.200 0.119 0.000 1.019 419 S HN 0.593 nan 8.310 nan 0.000 0.480 420 L N 4.698 126.147 121.223 0.375 0.000 2.277 420 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 420 L C -0.700 176.339 176.870 0.282 0.000 1.028 420 L CA -0.309 54.746 54.840 0.358 0.000 0.835 420 L CB 0.486 42.833 42.059 0.480 0.000 1.215 420 L HN 0.494 nan 8.230 nan 0.000 0.425 421 I N 3.821 124.488 120.570 0.161 0.000 2.331 421 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 421 I C 0.065 176.201 176.117 0.032 0.000 0.998 421 I CA -0.288 61.059 61.300 0.078 0.000 1.267 421 I CB 1.457 39.472 38.000 0.026 0.000 1.386 421 I HN 0.524 nan 8.210 nan 0.000 0.476 422 M N 6.136 125.740 119.600 0.007 0.000 2.113 422 M HA 0.358 4.838 4.480 -0.000 0.000 0.352 422 M C -0.500 175.647 176.300 -0.255 0.000 1.170 422 M CA -0.224 54.963 55.300 -0.189 0.000 1.053 422 M CB 0.888 33.401 32.600 -0.145 0.000 1.601 422 M HN 0.471 nan 8.290 nan 0.000 0.459 423 E N 3.011 122.980 120.200 -0.386 0.000 2.133 423 E HA 0.516 4.866 4.350 -0.000 0.000 0.274 423 E C -1.511 174.855 176.600 -0.390 0.000 0.930 423 E CA -0.327 55.930 56.400 -0.238 0.000 0.770 423 E CB 1.638 31.256 29.700 -0.137 0.000 1.104 423 E HN 0.405 nan 8.360 nan 0.000 0.403 424 F N 1.955 121.945 119.950 0.067 0.000 2.508 424 F HA 0.177 4.704 4.527 -0.000 0.000 0.325 424 F C 0.666 176.562 175.800 0.160 0.000 1.090 424 F CA -1.089 56.994 58.000 0.139 0.000 0.945 424 F CB 1.214 40.336 39.000 0.205 0.000 1.156 424 F HN 0.405 nan 8.300 nan 0.000 0.463 425 D N 0.986 121.597 120.400 0.353 0.000 2.414 425 D HA 0.007 4.647 4.640 -0.000 0.000 0.251 425 D C 1.024 177.455 176.300 0.218 0.000 1.252 425 D CA -0.386 53.746 54.000 0.219 0.000 0.999 425 D CB 0.364 41.294 40.800 0.217 0.000 1.093 425 D HN 0.610 nan 8.370 nan 0.000 0.515 426 Q N -0.449 119.312 119.800 -0.065 0.000 2.437 426 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 426 Q C 0.625 176.523 176.000 -0.169 0.000 0.972 426 Q CA 1.088 56.760 55.803 -0.218 0.000 0.903 426 Q CB -0.491 27.929 28.738 -0.530 0.000 0.967 426 Q HN 0.531 nan 8.270 nan 0.000 0.486 427 F N 0.243 120.362 119.950 0.283 0.000 2.641 427 F HA 0.465 4.992 4.527 -0.000 0.000 0.302 427 F C 1.418 177.396 175.800 0.297 0.000 1.098 427 F CA 0.018 58.167 58.000 0.249 0.000 1.318 427 F CB 0.609 39.715 39.000 0.177 0.000 1.035 427 F HN 0.207 nan 8.300 nan 0.000 0.551 428 G N 0.448 109.514 108.800 0.444 0.000 2.143 428 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 428 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 428 G C 0.160 175.446 174.900 0.644 0.000 0.981 428 G CA -0.355 44.974 45.100 0.382 0.000 0.665 428 G HN 0.404 nan 8.290 nan 0.000 0.528 429 Q N -0.454 119.748 119.800 0.671 0.000 2.279 429 Q HA 0.582 4.922 4.340 -0.000 0.000 0.256 429 Q C 0.366 176.716 176.000 0.583 0.000 0.937 429 Q CA -0.826 55.399 55.803 0.703 0.000 0.933 429 Q CB 1.833 30.878 28.738 0.512 0.000 1.189 429 Q HN 0.362 nan 8.270 nan 0.000 0.417 430 L N 3.330 124.848 121.223 0.492 0.000 2.513 430 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 430 L C -0.493 176.335 176.870 -0.070 0.000 1.187 430 L CA 0.906 55.672 54.840 -0.124 0.000 0.895 430 L CB 0.268 42.037 42.059 -0.484 0.000 1.147 430 L HN 0.632 nan 8.230 nan 0.000 0.483 431 M N 2.956 122.453 119.600 -0.172 0.000 2.267 431 M HA 0.203 4.683 4.480 -0.000 0.000 0.303 431 M C 1.472 177.707 176.300 -0.108 0.000 1.164 431 M CA 0.114 55.369 55.300 -0.074 0.000 1.060 431 M CB 1.275 33.838 32.600 -0.061 0.000 1.455 431 M HN 0.760 nan 8.290 nan 0.000 0.483 432 S N -1.632 114.030 115.700 -0.063 0.000 2.527 432 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 432 S C 1.414 175.949 174.600 -0.107 0.000 0.985 432 S CA 0.936 59.092 58.200 -0.073 0.000 0.921 432 S CB -0.786 62.386 63.200 -0.046 0.000 0.772 432 S HN 0.886 nan 8.310 nan 0.000 0.529 433 T N -1.674 112.818 114.554 -0.104 0.000 3.057 433 T HA 0.362 4.712 4.350 -0.000 0.000 0.254 433 T C 1.113 175.748 174.700 -0.109 0.000 1.094 433 T CA 0.255 62.294 62.100 -0.102 0.000 1.088 433 T CB -0.420 68.404 68.868 -0.073 0.000 0.934 433 T HN 0.412 nan 8.240 nan 0.000 0.497 434 G N 1.022 109.750 108.800 -0.120 0.000 2.616 434 G HA2 0.301 4.261 3.960 -0.000 0.000 0.268 434 G HA3 0.301 4.261 3.960 -0.000 0.000 0.268 434 G C 0.407 175.274 174.900 -0.054 0.000 1.213 434 G CA -0.607 44.438 45.100 -0.092 0.000 0.926 434 G HN 0.273 nan 8.290 nan 0.000 0.523 435 N N -1.161 117.551 118.700 0.019 0.000 2.223 435 N HA -0.030 4.710 4.740 -0.000 0.000 0.185 435 N C 0.501 176.124 175.510 0.189 0.000 1.016 435 N CA 0.810 53.929 53.050 0.116 0.000 0.863 435 N CB 0.012 38.592 38.487 0.154 0.000 0.983 435 N HN 0.373 nan 8.380 nan 0.000 0.429 436 I N 0.789 121.414 120.570 0.092 0.000 2.378 436 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 436 I C -0.772 175.284 176.117 -0.102 0.000 0.992 436 I CA -0.859 60.470 61.300 0.049 0.000 1.154 436 I CB 1.532 39.554 38.000 0.036 0.000 1.315 436 I HN 0.187 nan 8.210 nan 0.000 0.448 437 N N 1.692 120.345 118.700 -0.079 0.000 3.039 437 N HA 0.202 4.942 4.740 -0.000 0.000 0.257 437 N C 0.288 175.745 175.510 -0.088 0.000 1.497 437 N CA -0.624 52.338 53.050 -0.146 0.000 0.861 437 N CB 0.955 39.374 38.487 -0.113 0.000 1.479 437 N HN 0.353 nan 8.380 nan 0.000 0.547 438 S N -2.007 113.650 115.700 -0.072 0.000 2.500 438 S HA -0.172 4.298 4.470 -0.000 0.000 0.239 438 S C 1.441 176.083 174.600 0.070 0.000 0.989 438 S CA 1.281 59.497 58.200 0.028 0.000 0.951 438 S CB -1.389 61.844 63.200 0.056 0.000 0.759 438 S HN 0.831 nan 8.310 nan 0.000 0.523 439 T N -0.338 114.246 114.554 0.049 0.000 3.072 439 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 439 T C 0.909 175.675 174.700 0.109 0.000 1.127 439 T CA 0.873 63.017 62.100 0.073 0.000 1.107 439 T CB -0.805 68.097 68.868 0.055 0.000 0.910 439 T HN 0.635 nan 8.240 nan 0.000 0.513 440 T N -0.176 114.450 114.554 0.120 0.000 2.950 440 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 440 T C -0.257 174.530 174.700 0.146 0.000 1.035 440 T CA -0.644 61.527 62.100 0.118 0.000 1.028 440 T CB 1.417 70.350 68.868 0.108 0.000 1.109 440 T HN 0.060 nan 8.240 nan 0.000 0.514 441 T N 3.561 118.183 114.554 0.113 0.000 2.792 441 T HA 0.227 4.577 4.350 -0.000 0.000 0.286 441 T C -0.831 173.990 174.700 0.202 0.000 0.970 441 T CA -0.016 62.151 62.100 0.112 0.000 1.187 441 T CB -0.620 68.260 68.868 0.020 0.000 0.915 441 T HN 0.553 nan 8.240 nan 0.000 0.529 442 W N 2.450 123.749 121.300 -0.002 0.000 3.573 442 W HA 0.507 5.166 4.660 -0.000 0.000 0.306 442 W C -0.385 176.156 176.519 0.036 0.000 1.227 442 W CA -0.577 56.767 57.345 -0.001 0.000 1.212 442 W CB 1.735 31.211 29.460 0.027 0.000 1.331 442 W HN 0.948 nan 8.180 nan 0.000 0.524 443 G N 2.493 110.802 108.800 -0.818 0.000 2.336 443 G HA2 0.117 4.077 3.960 -0.000 0.000 0.286 443 G HA3 0.117 4.077 3.960 -0.000 0.000 0.286 443 G C -1.799 172.756 174.900 -0.574 0.000 1.269 443 G CA -0.936 43.804 45.100 -0.599 0.000 0.873 443 G HN 0.456 nan 8.290 nan 0.000 0.494 444 E N 0.251 120.289 120.200 -0.269 0.000 2.283 444 E HA 0.418 4.767 4.350 -0.000 0.000 0.278 444 E C -0.317 176.227 176.600 -0.093 0.000 1.027 444 E CA -0.501 55.766 56.400 -0.222 0.000 0.843 444 E CB 0.893 30.629 29.700 0.060 0.000 1.062 444 E HN 0.424 nan 8.360 nan 0.000 0.401 445 K N 5.833 126.029 120.400 -0.341 0.000 2.267 445 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 445 K C -2.397 174.068 176.600 -0.225 0.000 1.078 445 K CA -2.069 53.961 56.287 -0.427 0.000 0.903 445 K CB 0.803 32.526 32.500 -1.294 0.000 1.111 445 K HN 0.263 nan 8.250 nan 0.000 0.475 446 P HA -0.063 nan 4.420 nan 0.000 0.268 446 P C -1.041 176.260 177.300 0.001 0.000 1.205 446 P CA -0.281 62.824 63.100 0.008 0.000 0.771 446 P CB 0.362 32.094 31.700 0.053 0.000 0.858 447 W N 2.880 124.116 121.300 -0.107 0.000 2.322 447 W HA 0.346 5.006 4.660 -0.000 0.000 0.328 447 W C 1.211 177.693 176.519 -0.061 0.000 1.395 447 W CA 2.170 59.456 57.345 -0.098 0.000 1.267 447 W CB 0.021 29.434 29.460 -0.079 0.000 1.259 447 W HN 0.792 nan 8.180 nan 0.000 0.560 448 G N 3.259 111.751 108.800 -0.513 0.000 2.253 448 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.209 448 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.209 448 G C -0.417 174.353 174.900 -0.217 0.000 0.997 448 G CA 0.115 44.986 45.100 -0.382 0.000 0.640 448 G HN 1.030 nan 8.290 nan 0.000 0.496 449 N N -1.326 117.286 118.700 -0.147 0.000 3.039 449 N HA 0.523 5.263 4.740 -0.000 0.000 0.257 449 N C -0.376 175.144 175.510 0.017 0.000 1.497 449 N CA -0.746 52.271 53.050 -0.055 0.000 0.861 449 N CB 0.138 38.625 38.487 0.001 0.000 1.479 449 N HN -0.140 nan 8.380 nan 0.000 0.547 450 N N -0.863 117.910 118.700 0.123 0.000 2.279 450 N HA 0.108 4.848 4.740 -0.000 0.000 0.226 450 N C -0.471 175.257 175.510 0.364 0.000 1.126 450 N CA 0.051 53.310 53.050 0.348 0.000 0.846 450 N CB -0.087 38.556 38.487 0.260 0.000 1.050 450 N HN 0.805 nan 8.380 nan 0.000 0.502 451 T N -2.068 112.633 114.554 0.245 0.000 2.766 451 T HA 0.370 4.720 4.350 -0.000 0.000 0.295 451 T C 0.384 175.260 174.700 0.295 0.000 1.024 451 T CA -0.410 61.801 62.100 0.186 0.000 1.018 451 T CB 1.316 70.256 68.868 0.119 0.000 1.002 451 T HN -0.197 nan 8.240 nan 0.000 0.532 452 V N 2.745 122.759 119.914 0.166 0.000 2.350 452 V HA 0.326 4.446 4.120 -0.000 0.000 0.285 452 V C -0.373 175.796 176.094 0.124 0.000 1.014 452 V CA -0.850 61.546 62.300 0.159 0.000 0.831 452 V CB 1.336 33.144 31.823 -0.025 0.000 1.000 452 V HN 0.833 nan 8.190 nan 0.000 0.433 453 Q N 6.966 126.854 119.800 0.147 0.000 2.360 453 Q HA 0.314 4.654 4.340 -0.000 0.000 0.254 453 Q C -1.772 174.387 176.000 0.264 0.000 0.975 453 Q CA -1.956 53.951 55.803 0.173 0.000 0.912 453 Q CB 2.078 30.920 28.738 0.174 0.000 1.212 453 Q HN 0.460 nan 8.270 nan 0.000 0.452 454 P HA -0.039 nan 4.420 nan 0.000 0.235 454 P C 0.312 177.825 177.300 0.355 0.000 1.177 454 P CA 0.225 63.526 63.100 0.336 0.000 0.785 454 P CB 0.621 32.450 31.700 0.215 0.000 0.885 455 R N 1.974 122.595 120.500 0.201 0.000 2.399 455 R HA 0.183 4.523 4.340 -0.000 0.000 0.324 455 R C -2.123 174.017 176.300 -0.266 0.000 1.030 455 R CA -1.478 54.630 56.100 0.015 0.000 0.984 455 R CB -0.133 30.172 30.300 0.008 0.000 0.961 455 R HN 0.075 nan 8.270 nan 0.000 0.433 456 P HA 0.050 nan 4.420 nan 0.000 0.272 456 P C -0.897 175.758 177.300 -1.074 0.000 1.223 456 P CA -0.218 61.987 63.100 -1.490 0.000 0.784 456 P CB 1.163 32.390 31.700 -0.787 0.000 0.923 457 S N -0.700 114.140 115.700 -1.432 0.000 2.595 457 S HA 0.353 4.823 4.470 -0.000 0.000 0.281 457 S C 0.954 175.313 174.600 -0.402 0.000 1.117 457 S CA -0.469 57.330 58.200 -0.667 0.000 0.873 457 S CB 0.405 63.316 63.200 -0.482 0.000 1.108 457 S HN 0.658 nan 8.310 nan 0.000 0.477 458 H N 0.911 119.900 119.070 -0.136 0.000 2.457 458 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 458 H C 1.762 177.151 175.328 0.102 0.000 1.092 458 H CA 2.186 58.236 56.048 0.003 0.000 1.309 458 H CB -0.959 28.805 29.762 0.004 0.000 1.382 458 H HN 0.599 nan 8.280 nan 0.000 0.535 459 T N -3.276 111.048 114.554 -0.383 0.000 2.977 459 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 459 T C 1.326 176.143 174.700 0.195 0.000 1.105 459 T CA 0.774 62.822 62.100 -0.086 0.000 1.116 459 T CB -0.477 68.314 68.868 -0.129 0.000 0.878 459 T HN 0.429 nan 8.240 nan 0.000 0.509 460 W N 2.148 123.427 121.300 -0.036 0.000 2.374 460 W HA 0.191 4.851 4.660 -0.000 0.000 0.288 460 W C 2.420 178.943 176.519 0.008 0.000 1.218 460 W CA -0.095 57.258 57.345 0.014 0.000 1.245 460 W CB -0.638 28.874 29.460 0.086 0.000 1.126 460 W HN 0.298 nan 8.180 nan 0.000 0.545 461 K N 0.445 121.004 120.400 0.265 0.000 2.152 461 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 461 K C 1.835 178.441 176.600 0.011 0.000 1.048 461 K CA 1.179 57.542 56.287 0.127 0.000 0.933 461 K CB -0.438 32.179 32.500 0.196 0.000 0.721 461 K HN 0.141 nan 8.250 nan 0.000 0.447 462 L N 0.052 121.307 121.223 0.053 0.000 2.353 462 L HA -0.204 4.136 4.340 -0.000 0.000 0.220 462 L C 2.077 178.935 176.870 -0.019 0.000 1.133 462 L CA 0.509 55.361 54.840 0.021 0.000 0.798 462 L CB -0.359 41.720 42.059 0.034 0.000 0.922 462 L HN 0.317 nan 8.230 nan 0.000 0.445 463 C N -0.713 118.555 119.300 -0.053 0.000 2.618 463 C HA 0.147 4.607 4.460 -0.000 0.000 0.264 463 C C 1.383 176.330 174.990 -0.072 0.000 1.334 463 C CA -0.504 58.470 59.018 -0.073 0.000 1.731 463 C CB -0.664 27.011 27.740 -0.109 0.000 1.852 463 C HN 0.295 nan 8.230 nan 0.000 0.566 464 M N 2.463 121.918 119.600 -0.240 0.000 2.255 464 M HA 0.268 4.748 4.480 -0.000 0.000 0.336 464 M C -2.408 173.748 176.300 -0.240 0.000 1.135 464 M CA -2.813 52.174 55.300 -0.520 0.000 1.145 464 M CB -0.232 31.554 32.600 -1.356 0.000 1.473 464 M HN -0.151 nan 8.290 nan 0.000 0.462 465 P HA -0.025 nan 4.420 nan 0.000 0.269 465 P C -0.207 177.219 177.300 0.210 0.000 1.252 465 P CA -0.086 62.909 63.100 -0.174 0.000 0.780 465 P CB -0.158 31.129 31.700 -0.688 0.000 0.829 466 N N 4.002 122.888 118.700 0.310 0.000 2.160 466 N HA -0.164 4.575 4.740 -0.000 0.000 0.283 466 N C 1.515 177.173 175.510 0.246 0.000 1.363 466 N CA 0.357 53.549 53.050 0.237 0.000 0.848 466 N CB 0.447 39.011 38.487 0.129 0.000 1.127 466 N HN 0.448 nan 8.380 nan 0.000 0.493 467 R N 3.109 123.766 120.500 0.262 0.000 2.235 467 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 467 R C 1.474 177.812 176.300 0.063 0.000 1.059 467 R CA 1.215 57.420 56.100 0.176 0.000 0.997 467 R CB -0.010 30.344 30.300 0.090 0.000 0.884 467 R HN 0.636 nan 8.270 nan 0.000 0.462 468 E N 0.675 120.893 120.200 0.031 0.000 2.076 468 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 468 E C 1.829 178.377 176.600 -0.087 0.000 0.979 468 E CA 0.895 57.283 56.400 -0.020 0.000 0.807 468 E CB 0.233 29.924 29.700 -0.016 0.000 0.761 468 E HN 0.215 nan 8.360 nan 0.000 0.454 469 V N 0.439 120.247 119.914 -0.176 0.000 2.295 469 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 469 V C 0.871 176.662 176.094 -0.504 0.000 1.049 469 V CA 1.557 63.605 62.300 -0.420 0.000 1.024 469 V CB -0.456 30.932 31.823 -0.725 0.000 0.648 469 V HN 0.324 nan 8.190 nan 0.000 0.447 470 Y N 0.305 120.609 120.300 0.007 0.000 2.883 470 Y HA 0.269 4.819 4.550 -0.000 0.000 0.385 470 Y C 1.855 177.743 175.900 -0.019 0.000 1.067 470 Y CA -0.138 57.953 58.100 -0.015 0.000 1.682 470 Y CB -0.345 38.090 38.460 -0.042 0.000 1.606 470 Y HN 0.224 nan 8.280 nan 0.000 0.508 471 S N -1.578 114.148 115.700 0.044 0.000 2.481 471 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 471 S C 0.948 175.559 174.600 0.019 0.000 0.996 471 S CA 0.657 58.868 58.200 0.019 0.000 0.942 471 S CB -0.310 62.885 63.200 -0.008 0.000 0.768 471 S HN 0.467 nan 8.310 nan 0.000 0.520 472 T N -0.515 114.060 114.554 0.035 0.000 2.907 472 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 472 T C -3.492 171.236 174.700 0.046 0.000 1.043 472 T CA -2.269 59.846 62.100 0.025 0.000 1.003 472 T CB 1.492 70.368 68.868 0.012 0.000 1.084 472 T HN -0.111 nan 8.240 nan 0.000 0.483 473 P HA 0.466 nan 4.420 nan 0.000 0.266 473 P C -0.922 176.380 177.300 0.004 0.000 1.195 473 P CA -0.232 62.863 63.100 -0.009 0.000 0.768 473 P CB 0.357 32.033 31.700 -0.039 0.000 0.838 474 A N 2.038 124.844 122.820 -0.024 0.000 2.350 474 A HA 0.888 5.207 4.320 -0.000 0.000 0.318 474 A C -0.874 176.642 177.584 -0.114 0.000 1.132 474 A CA -0.432 51.595 52.037 -0.017 0.000 0.811 474 A CB 1.526 20.572 19.000 0.078 0.000 1.313 474 A HN 0.566 nan 8.150 nan 0.000 0.454 475 A N -0.080 122.688 122.820 -0.087 0.000 2.572 475 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 475 A C -0.662 176.867 177.584 -0.092 0.000 1.072 475 A CA -0.420 51.537 52.037 -0.133 0.000 0.691 475 A CB 1.464 20.400 19.000 -0.108 0.000 1.291 475 A HN 0.930 nan 8.150 nan 0.000 0.404 476 T N 1.881 116.350 114.554 -0.142 0.000 2.937 476 T HA 0.451 4.801 4.350 -0.000 0.000 0.297 476 T C -0.851 173.867 174.700 0.030 0.000 0.991 476 T CA -0.002 62.097 62.100 -0.002 0.000 0.990 476 T CB 0.857 69.817 68.868 0.153 0.000 0.991 476 T HN 0.606 nan 8.240 nan 0.000 0.440 477 I N 3.294 123.904 120.570 0.067 0.000 2.306 477 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 477 I C -0.176 176.018 176.117 0.128 0.000 1.036 477 I CA 0.056 61.397 61.300 0.068 0.000 1.221 477 I CB 0.302 38.307 38.000 0.007 0.000 1.385 477 I HN 0.482 nan 8.210 nan 0.000 0.472 478 S N 6.893 122.716 115.700 0.204 0.000 2.608 478 S HA 0.459 4.929 4.470 -0.000 0.000 0.291 478 S C -0.186 174.450 174.600 0.059 0.000 1.146 478 S CA -0.712 57.559 58.200 0.118 0.000 1.043 478 S CB 1.486 64.721 63.200 0.057 0.000 1.037 478 S HN 0.713 nan 8.310 nan 0.000 0.520 479 R N 0.305 120.819 120.500 0.023 0.000 2.698 479 R HA 0.151 4.491 4.340 -0.000 0.000 0.266 479 R C -0.769 175.541 176.300 0.017 0.000 1.026 479 R CA 0.234 56.340 56.100 0.010 0.000 1.102 479 R CB -0.009 30.292 30.300 0.002 0.000 0.978 479 R HN 0.601 nan 8.270 nan 0.000 0.436 480 C N 4.835 124.149 119.300 0.023 0.000 2.789 480 C HA 0.494 4.954 4.460 -0.000 0.000 0.324 480 C C 0.388 175.400 174.990 0.037 0.000 1.042 480 C CA -0.164 58.885 59.018 0.051 0.000 1.396 480 C CB -0.184 27.621 27.740 0.108 0.000 1.870 480 C HN 1.019 nan 8.230 nan 0.000 0.470 481 G N 4.727 113.541 108.800 0.023 0.000 2.432 481 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 481 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 481 G C -0.668 174.240 174.900 0.013 0.000 1.291 481 G CA -0.128 44.981 45.100 0.015 0.000 0.863 481 G HN 0.848 nan 8.290 nan 0.000 0.560 482 L N 1.582 122.817 121.223 0.021 0.000 2.346 482 L HA 0.294 4.633 4.340 -0.000 0.000 0.276 482 L C 0.239 177.121 176.870 0.020 0.000 1.006 482 L CA -0.781 54.070 54.840 0.018 0.000 0.817 482 L CB 1.889 43.998 42.059 0.083 0.000 1.272 482 L HN 0.609 nan 8.230 nan 0.000 0.421 483 D N 1.205 121.607 120.400 0.003 0.000 2.702 483 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 483 D C 1.144 177.447 176.300 0.005 0.000 1.164 483 D CA 0.974 54.977 54.000 0.006 0.000 0.638 483 D CB -0.183 40.633 40.800 0.026 0.000 1.041 483 D HN 0.605 nan 8.370 nan 0.000 0.422 484 S N -0.980 114.718 115.700 -0.003 0.000 2.382 484 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 484 S C 2.118 176.716 174.600 -0.004 0.000 1.027 484 S CA 1.026 59.225 58.200 -0.002 0.000 0.991 484 S CB 0.042 63.239 63.200 -0.005 0.000 0.823 484 S HN 0.542 nan 8.310 nan 0.000 0.469 485 I N 1.720 122.285 120.570 -0.009 0.000 2.163 485 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 485 I C 2.725 178.839 176.117 -0.005 0.000 1.081 485 I CA 1.189 62.483 61.300 -0.010 0.000 1.353 485 I CB -0.522 37.468 38.000 -0.016 0.000 1.054 485 I HN 0.257 nan 8.210 nan 0.000 0.407 486 A N 0.591 123.409 122.820 -0.002 0.000 1.902 486 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 486 A C 2.233 179.820 177.584 0.005 0.000 1.181 486 A CA 2.043 54.081 52.037 0.002 0.000 0.623 486 A CB -1.005 17.998 19.000 0.005 0.000 0.818 486 A HN 0.394 nan 8.150 nan 0.000 0.443 487 V N -3.223 116.696 119.914 0.008 0.000 3.623 487 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 487 V C 0.495 176.594 176.094 0.008 0.000 1.248 487 V CA 1.029 63.336 62.300 0.012 0.000 1.156 487 V CB -0.851 30.983 31.823 0.018 0.000 0.870 487 V HN 0.529 nan 8.190 nan 0.000 0.453 488 D N 1.208 121.611 120.400 0.004 0.000 2.708 488 D HA -0.128 4.512 4.640 -0.000 0.000 0.236 488 D C 1.266 177.567 176.300 0.003 0.000 1.146 488 D CA 1.477 55.478 54.000 0.002 0.000 0.662 488 D CB -1.442 39.359 40.800 0.002 0.000 1.059 488 D HN 1.510 nan 8.370 nan 0.000 0.428 489 G N -1.277 107.525 108.800 0.003 0.000 2.258 489 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.274 489 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.274 489 G C 0.592 175.496 174.900 0.007 0.000 1.021 489 G CA 0.716 45.818 45.100 0.004 0.000 0.798 489 G HN 1.467 nan 8.290 nan 0.000 0.507 490 A N 0.016 122.842 122.820 0.010 0.000 2.565 490 A HA 0.497 4.817 4.320 -0.000 0.000 0.237 490 A C 0.130 177.722 177.584 0.013 0.000 1.053 490 A CA 0.269 52.313 52.037 0.012 0.000 0.755 490 A CB 0.388 19.397 19.000 0.015 0.000 0.980 490 A HN 0.209 nan 8.150 nan 0.000 0.506 491 P HA -0.106 nan 4.420 nan 0.000 0.218 491 P C 1.074 178.383 177.300 0.015 0.000 1.149 491 P CA 1.709 64.816 63.100 0.011 0.000 0.817 491 P CB 0.072 31.777 31.700 0.010 0.000 0.785 492 S N -1.554 114.157 115.700 0.019 0.000 2.685 492 S HA 0.201 4.671 4.470 -0.000 0.000 0.240 492 S C 1.048 175.667 174.600 0.032 0.000 0.967 492 S CA -0.334 57.880 58.200 0.024 0.000 1.009 492 S CB -0.544 62.671 63.200 0.025 0.000 0.776 492 S HN -0.041 nan 8.310 nan 0.000 0.467 493 R N 0.692 121.210 120.500 0.030 0.000 2.629 493 R HA 0.398 4.738 4.340 -0.000 0.000 0.386 493 R C -0.518 175.803 176.300 0.035 0.000 1.071 493 R CA -0.080 56.044 56.100 0.040 0.000 1.104 493 R CB 0.565 30.886 30.300 0.036 0.000 1.370 493 R HN 0.291 nan 8.270 nan 0.000 0.574 494 S N 1.175 116.888 115.700 0.022 0.000 2.472 494 S HA 0.599 5.069 4.470 -0.000 0.000 0.303 494 S C 0.367 174.957 174.600 -0.017 0.000 1.099 494 S CA -0.715 57.490 58.200 0.008 0.000 1.077 494 S CB 1.409 64.611 63.200 0.004 0.000 1.031 494 S HN 0.310 nan 8.310 nan 0.000 0.487 495 I N -0.029 120.512 120.570 -0.049 0.000 3.775 495 I HA 0.744 4.914 4.170 -0.000 0.000 0.272 495 I C -0.977 175.086 176.117 -0.090 0.000 1.292 495 I CA -0.911 60.303 61.300 -0.144 0.000 1.050 495 I CB 1.065 38.829 38.000 -0.394 0.000 1.422 495 I HN 0.260 nan 8.210 nan 0.000 0.561 496 D N 0.771 121.095 120.400 -0.126 0.000 2.481 496 D HA 0.430 5.070 4.640 -0.000 0.000 0.244 496 D C -1.620 174.626 176.300 -0.091 0.000 1.057 496 D CA -0.060 53.899 54.000 -0.068 0.000 0.848 496 D CB 2.192 42.956 40.800 -0.060 0.000 1.388 496 D HN 0.688 nan 8.370 nan 0.000 0.475 497 C N 3.235 122.498 119.300 -0.061 0.000 2.369 497 C HA 0.713 5.173 4.460 -0.000 0.000 0.322 497 C C -0.596 174.357 174.990 -0.061 0.000 1.258 497 C CA -0.640 58.253 59.018 -0.207 0.000 1.487 497 C CB -0.034 27.600 27.740 -0.177 0.000 2.165 497 C HN 0.662 nan 8.230 nan 0.000 0.483 498 M N 6.415 125.888 119.600 -0.213 0.000 2.181 498 M HA 0.532 5.012 4.480 -0.000 0.000 0.323 498 M C -1.256 174.799 176.300 -0.408 0.000 1.004 498 M CA -0.700 54.473 55.300 -0.211 0.000 0.941 498 M CB 1.266 33.764 32.600 -0.170 0.000 1.579 498 M HN 0.767 nan 8.290 nan 0.000 0.427 499 L N 6.930 127.728 121.223 -0.707 0.000 2.290 499 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 499 L C -1.314 175.217 176.870 -0.565 0.000 1.078 499 L CA 0.242 54.543 54.840 -0.898 0.000 0.815 499 L CB 0.642 41.788 42.059 -1.521 0.000 1.162 499 L HN 0.655 nan 8.230 nan 0.000 0.435 500 I N 6.541 126.837 120.570 -0.458 0.000 2.362 500 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 500 I C -0.496 175.417 176.117 -0.340 0.000 0.994 500 I CA -0.462 60.645 61.300 -0.322 0.000 1.158 500 I CB 1.417 39.285 38.000 -0.219 0.000 1.315 500 I HN 0.487 nan 8.210 nan 0.000 0.451 501 I N 6.600 126.959 120.570 -0.352 0.000 2.315 501 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 501 I C 0.194 176.147 176.117 -0.275 0.000 1.006 501 I CA -0.307 60.731 61.300 -0.436 0.000 1.265 501 I CB 0.575 38.145 38.000 -0.716 0.000 1.387 501 I HN 0.616 nan 8.210 nan 0.000 0.475 502 N N 3.610 122.191 118.700 -0.197 0.000 2.740 502 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 502 N C -0.106 175.365 175.510 -0.065 0.000 1.062 502 N CA 0.765 53.766 53.050 -0.082 0.000 0.704 502 N CB -0.851 37.623 38.487 -0.022 0.000 0.968 502 N HN 0.602 nan 8.380 nan 0.000 0.547 503 K N 0.996 121.348 120.400 -0.080 0.000 2.339 503 K HA 0.217 4.537 4.320 -0.000 0.000 0.286 503 K C -2.278 174.295 176.600 -0.045 0.000 1.050 503 K CA -1.347 54.905 56.287 -0.059 0.000 0.956 503 K CB 0.664 33.125 32.500 -0.066 0.000 0.990 503 K HN -0.104 nan 8.250 nan 0.000 0.475 504 P HA 0.032 nan 4.420 nan 0.000 0.268 504 P C -1.433 175.848 177.300 -0.031 0.000 1.204 504 P CA 0.068 63.146 63.100 -0.036 0.000 0.768 504 P CB 0.622 32.302 31.700 -0.034 0.000 0.842 505 K N 2.477 122.859 120.400 -0.030 0.000 2.588 505 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 505 K C 0.436 177.019 176.600 -0.028 0.000 0.972 505 K CA 0.207 56.478 56.287 -0.027 0.000 0.821 505 K CB 0.854 33.339 32.500 -0.025 0.000 1.249 505 K HN 0.584 nan 8.250 nan 0.000 0.442 506 G N 1.841 110.626 108.800 -0.027 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 0.482 175.365 174.900 -0.028 0.000 1.265 506 G CA 0.704 45.788 45.100 -0.026 0.000 0.998 506 G HN 1.368 nan 8.290 nan 0.000 0.551 507 V N -1.519 118.379 119.914 -0.026 0.000 3.342 507 V HA 0.745 4.865 4.120 -0.000 0.000 0.322 507 V C 1.244 177.320 176.094 -0.031 0.000 1.370 507 V CA 0.766 63.049 62.300 -0.028 0.000 1.170 507 V CB -0.390 31.422 31.823 -0.019 0.000 1.101 507 V HN 2.054 nan 8.190 nan 0.000 0.442 508 A N 0.709 123.512 122.820 -0.028 0.000 2.407 508 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 508 A C 1.258 178.808 177.584 -0.056 0.000 1.082 508 A CA 0.686 52.714 52.037 -0.014 0.000 0.785 508 A CB 0.460 19.461 19.000 0.002 0.000 1.020 508 A HN 0.449 nan 8.150 nan 0.000 0.489 509 T N 0.495 114.998 114.554 -0.084 0.000 3.010 509 T HA 0.164 4.514 4.350 -0.000 0.000 0.252 509 T C -0.294 174.149 174.700 -0.429 0.000 1.047 509 T CA 1.282 63.202 62.100 -0.300 0.000 1.140 509 T CB -0.199 68.412 68.868 -0.428 0.000 0.885 509 T HN 0.563 nan 8.240 nan 0.000 0.464 510 Y N 1.532 121.872 120.300 0.066 0.000 2.485 510 Y HA 0.573 5.123 4.550 -0.000 0.000 0.345 510 Y C 0.277 176.251 175.900 0.124 0.000 0.998 510 Y CA -1.427 56.709 58.100 0.061 0.000 1.059 510 Y CB 1.754 40.238 38.460 0.040 0.000 1.234 510 Y HN -0.051 nan 8.280 nan 0.000 0.461 511 T N 0.598 115.267 114.554 0.192 0.000 2.909 511 T HA 0.822 5.172 4.350 -0.000 0.000 0.299 511 T C -1.363 173.351 174.700 0.024 0.000 1.073 511 T CA -0.865 61.311 62.100 0.127 0.000 0.999 511 T CB 1.197 70.078 68.868 0.021 0.000 1.098 511 T HN 0.551 nan 8.240 nan 0.000 0.477 512 L N 2.036 123.284 121.223 0.042 0.000 2.381 512 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 512 L C -0.425 176.340 176.870 -0.176 0.000 0.988 512 L CA -0.823 53.940 54.840 -0.129 0.000 0.824 512 L CB 2.532 44.566 42.059 -0.041 0.000 1.263 512 L HN 0.820 nan 8.230 nan 0.000 0.410 513 T N 2.473 116.831 114.554 -0.328 0.000 2.809 513 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 513 T C -0.609 173.837 174.700 -0.423 0.000 0.992 513 T CA -0.312 61.648 62.100 -0.234 0.000 0.957 513 T CB 0.644 69.417 68.868 -0.158 0.000 0.942 513 T HN 0.094 nan 8.240 nan 0.000 0.439 514 F N 2.809 122.722 119.950 -0.062 0.000 2.350 514 F HA 0.478 5.005 4.527 -0.000 0.000 0.365 514 F C 0.902 176.480 175.800 -0.371 0.000 1.122 514 F CA -0.912 56.946 58.000 -0.236 0.000 1.139 514 F CB 0.778 39.731 39.000 -0.078 0.000 1.220 514 F HN 0.228 nan 8.300 nan 0.000 0.499 515 R N 4.131 124.405 120.500 -0.377 0.000 2.310 515 R HA 0.510 4.850 4.340 -0.000 0.000 0.324 515 R C -1.626 174.359 176.300 -0.525 0.000 0.955 515 R CA -0.558 55.355 56.100 -0.311 0.000 0.830 515 R CB 0.639 30.830 30.300 -0.181 0.000 1.154 515 R HN 0.432 nan 8.270 nan 0.000 0.458 516 F N 5.544 125.262 119.950 -0.385 0.000 2.410 516 F HA 0.436 4.963 4.527 -0.000 0.000 0.349 516 F C -0.139 175.522 175.800 -0.231 0.000 1.117 516 F CA -0.483 57.282 58.000 -0.392 0.000 1.104 516 F CB 1.132 39.773 39.000 -0.598 0.000 1.122 516 F HN 0.230 nan 8.300 nan 0.000 0.483 517 L N 2.654 123.812 121.223 -0.109 0.000 2.376 517 L HA 0.470 4.810 4.340 -0.000 0.000 0.258 517 L C -0.467 176.330 176.870 -0.122 0.000 1.013 517 L CA -1.114 53.703 54.840 -0.038 0.000 0.822 517 L CB 1.774 43.804 42.059 -0.048 0.000 1.388 517 L HN 0.534 nan 8.230 nan 0.000 0.413 518 N N 0.748 119.462 118.700 0.024 0.000 2.756 518 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 518 N C 0.350 175.856 175.510 -0.007 0.000 1.062 518 N CA 0.743 53.803 53.050 0.017 0.000 0.696 518 N CB -1.411 37.063 38.487 -0.021 0.000 0.946 518 N HN 0.545 nan 8.380 nan 0.000 0.548 519 F N 1.152 121.136 119.950 0.057 0.000 2.269 519 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 519 F C 2.176 178.007 175.800 0.050 0.000 1.082 519 F CA 1.223 59.263 58.000 0.066 0.000 1.360 519 F CB -0.084 38.954 39.000 0.063 0.000 1.041 519 F HN 0.308 nan 8.300 nan 0.000 0.512 520 N N 1.035 119.854 118.700 0.198 0.000 2.519 520 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 520 N C 1.493 177.051 175.510 0.080 0.000 1.062 520 N CA 0.802 53.923 53.050 0.119 0.000 0.910 520 N CB -0.644 37.896 38.487 0.090 0.000 0.958 520 N HN 0.327 nan 8.380 nan 0.000 0.445 521 R N 0.090 120.628 120.500 0.064 0.000 2.189 521 R HA 0.134 4.474 4.340 -0.000 0.000 0.223 521 R C 0.450 176.779 176.300 0.049 0.000 1.092 521 R CA 0.196 56.320 56.100 0.041 0.000 0.989 521 R CB -0.133 30.177 30.300 0.016 0.000 0.876 521 R HN 0.275 nan 8.270 nan 0.000 0.457 522 L N 1.311 122.579 121.223 0.075 0.000 2.416 522 L HA -0.015 4.325 4.340 -0.000 0.000 0.272 522 L C 1.699 178.608 176.870 0.065 0.000 1.161 522 L CA -0.150 54.738 54.840 0.080 0.000 0.845 522 L CB 1.318 43.453 42.059 0.126 0.000 1.119 522 L HN 0.134 nan 8.230 nan 0.000 0.464 523 S N 0.843 116.574 115.700 0.052 0.000 2.481 523 S HA 0.163 4.633 4.470 -0.000 0.000 0.231 523 S C 0.723 175.348 174.600 0.041 0.000 0.996 523 S CA 0.285 58.510 58.200 0.041 0.000 0.942 523 S CB 0.065 63.284 63.200 0.033 0.000 0.768 523 S HN 0.905 nan 8.310 nan 0.000 0.520 524 G N -0.625 108.205 108.800 0.051 0.000 2.428 524 G HA2 0.488 4.448 3.960 -0.000 0.000 0.304 524 G HA3 0.488 4.448 3.960 -0.000 0.000 0.304 524 G C -0.411 174.523 174.900 0.058 0.000 1.303 524 G CA -0.489 44.638 45.100 0.046 0.000 0.825 524 G HN 0.511 nan 8.290 nan 0.000 0.484 525 G N -0.359 108.468 108.800 0.044 0.000 2.305 525 G HA2 0.484 4.444 3.960 -0.000 0.000 0.243 525 G HA3 0.484 4.444 3.960 -0.000 0.000 0.243 525 G C -0.174 174.765 174.900 0.065 0.000 1.288 525 G CA 0.870 45.998 45.100 0.047 0.000 0.901 525 G HN 0.735 nan 8.290 nan 0.000 0.516 526 T N 2.337 116.949 114.554 0.097 0.000 2.916 526 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 526 T C -0.186 174.601 174.700 0.145 0.000 1.031 526 T CA -0.571 61.597 62.100 0.115 0.000 0.993 526 T CB 1.933 70.886 68.868 0.141 0.000 1.045 526 T HN 0.471 nan 8.240 nan 0.000 0.454 527 L N 3.247 124.540 121.223 0.116 0.000 2.513 527 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 527 L C -0.184 176.800 176.870 0.190 0.000 1.187 527 L CA -0.053 54.864 54.840 0.128 0.000 0.895 527 L CB -0.164 41.941 42.059 0.075 0.000 1.147 527 L HN 0.668 nan 8.230 nan 0.000 0.483 528 F N 6.169 126.169 119.950 0.084 0.000 2.661 528 F HA 0.237 4.764 4.527 -0.000 0.000 0.356 528 F C 0.317 176.176 175.800 0.098 0.000 1.244 528 F CA -0.288 57.782 58.000 0.115 0.000 1.290 528 F CB -0.459 38.631 39.000 0.149 0.000 1.677 528 F HN 0.461 nan 8.300 nan 0.000 0.649 529 K N 3.971 124.277 120.400 -0.156 0.000 2.540 529 K HA 0.214 4.534 4.320 -0.000 0.000 0.218 529 K C -0.021 176.470 176.600 -0.182 0.000 1.017 529 K CA -0.432 55.760 56.287 -0.159 0.000 1.029 529 K CB 0.451 32.923 32.500 -0.047 0.000 1.348 529 K HN 0.499 nan 8.250 nan 0.000 0.508 530 T N 0.186 114.580 114.554 -0.266 0.000 2.813 530 T HA 0.131 4.481 4.350 -0.000 0.000 0.297 530 T C 0.378 175.059 174.700 -0.032 0.000 1.036 530 T CA -0.516 61.507 62.100 -0.129 0.000 1.044 530 T CB 0.708 69.583 68.868 0.011 0.000 0.993 530 T HN 0.349 nan 8.240 nan 0.000 0.535 531 D N 0.387 120.791 120.400 0.006 0.000 2.352 531 D HA 0.182 4.822 4.640 -0.000 0.000 0.238 531 D C 0.054 176.371 176.300 0.027 0.000 1.286 531 D CA -0.461 53.544 54.000 0.007 0.000 0.923 531 D CB 0.274 41.080 40.800 0.010 0.000 1.146 531 D HN 0.426 nan 8.370 nan 0.000 0.471 532 V N 1.632 121.545 119.914 -0.001 0.000 2.439 532 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 532 V C 0.408 176.510 176.094 0.013 0.000 1.040 532 V CA -0.150 62.154 62.300 0.007 0.000 1.002 532 V CB -0.017 31.792 31.823 -0.023 0.000 1.000 532 V HN 0.202 nan 8.190 nan 0.000 0.477 533 L N 4.928 126.184 121.223 0.055 0.000 2.325 533 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 533 L C 0.204 177.015 176.870 -0.098 0.000 1.054 533 L CA -0.181 54.637 54.840 -0.036 0.000 0.804 533 L CB 1.810 43.930 42.059 0.102 0.000 1.200 533 L HN 0.538 nan 8.230 nan 0.000 0.436 534 T N 2.209 116.567 114.554 -0.327 0.000 2.881 534 T HA 0.628 4.978 4.350 -0.000 0.000 0.291 534 T C -0.805 173.617 174.700 -0.464 0.000 0.990 534 T CA -0.350 61.608 62.100 -0.236 0.000 0.976 534 T CB 0.852 69.648 68.868 -0.119 0.000 0.970 534 T HN 0.119 nan 8.240 nan 0.000 0.438 535 F N 0.750 120.756 119.950 0.094 0.000 2.639 535 F HA 0.799 5.326 4.527 -0.000 0.000 0.339 535 F C 0.652 176.459 175.800 0.012 0.000 1.071 535 F CA -0.856 57.183 58.000 0.065 0.000 0.994 535 F CB 2.163 41.216 39.000 0.089 0.000 1.341 535 F HN 0.298 nan 8.300 nan 0.000 0.498 536 T N 0.588 115.281 114.554 0.231 0.000 2.993 536 T HA 0.562 4.912 4.350 -0.000 0.000 0.312 536 T C -1.869 172.905 174.700 0.125 0.000 1.115 536 T CA -0.698 61.439 62.100 0.061 0.000 1.027 536 T CB 1.505 70.410 68.868 0.061 0.000 1.116 536 T HN 0.508 nan 8.240 nan 0.000 0.464 537 Y N -0.530 119.811 120.300 0.068 0.000 2.625 537 Y HA 0.790 5.340 4.550 -0.000 0.000 0.338 537 Y C -1.017 174.983 175.900 0.166 0.000 1.123 537 Y CA -1.643 56.514 58.100 0.095 0.000 1.046 537 Y CB 0.250 38.625 38.460 -0.141 0.000 1.299 537 Y HN 0.329 nan 8.280 nan 0.000 0.464 538 V N 2.825 123.083 119.914 0.573 0.000 2.508 538 V HA 0.470 4.590 4.120 -0.000 0.000 0.281 538 V C 0.967 177.304 176.094 0.406 0.000 1.041 538 V CA 0.331 62.841 62.300 0.350 0.000 1.016 538 V CB 0.462 32.403 31.823 0.197 0.000 0.984 538 V HN 1.057 nan 8.190 nan 0.000 0.478 539 G N 3.160 112.091 108.800 0.217 0.000 2.539 539 G HA2 0.386 4.346 3.960 -0.000 0.000 0.258 539 G HA3 0.386 4.346 3.960 -0.000 0.000 0.258 539 G C -0.202 174.777 174.900 0.131 0.000 1.202 539 G CA -0.260 44.946 45.100 0.176 0.000 0.851 539 G HN 0.763 nan 8.290 nan 0.000 0.556 540 E N 0.097 120.345 120.200 0.080 0.000 2.373 540 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 540 E C 0.255 176.896 176.600 0.068 0.000 1.073 540 E CA -0.422 56.019 56.400 0.068 0.000 0.894 540 E CB 0.414 30.112 29.700 -0.003 0.000 1.008 540 E HN 0.383 nan 8.360 nan 0.000 0.420 541 N N 2.906 121.653 118.700 0.079 0.000 2.529 541 N HA 0.046 4.786 4.740 -0.000 0.000 0.278 541 N C -0.121 175.443 175.510 0.090 0.000 1.146 541 N CA -0.404 52.690 53.050 0.073 0.000 0.980 541 N CB 1.060 39.585 38.487 0.063 0.000 1.124 541 N HN 0.510 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.855 119.800 0.092 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.875 55.803 0.120 0.000 1.022 542 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481