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 2j1k_1_N 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 0.000 177.582 177.584 -0.004 0.000 1.274 361 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 361 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 362 P HA 0.693 nan 4.420 nan 0.000 0.276 362 P C -0.887 176.400 177.300 -0.021 0.000 1.244 362 P CA -0.311 62.776 63.100 -0.020 0.000 0.801 362 P CB 1.267 32.953 31.700 -0.023 0.000 1.006 363 I N -0.087 120.461 120.570 -0.038 0.000 2.743 363 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 363 I C -1.613 174.428 176.117 -0.126 0.000 1.343 363 I CA -0.265 61.001 61.300 -0.057 0.000 1.038 363 I CB 2.505 40.499 38.000 -0.011 0.000 1.311 363 I HN 0.279 nan 8.210 nan 0.000 0.426 364 T N 7.861 122.295 114.554 -0.200 0.000 2.809 364 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 364 T C -0.361 174.084 174.700 -0.424 0.000 0.992 364 T CA -0.371 61.551 62.100 -0.297 0.000 0.957 364 T CB 1.259 69.900 68.868 -0.378 0.000 0.942 364 T HN 0.341 nan 8.240 nan 0.000 0.439 365 L N 5.016 125.968 121.223 -0.452 0.000 2.309 365 L HA 0.778 5.118 4.340 -0.000 0.000 0.282 365 L C -0.529 175.911 176.870 -0.717 0.000 1.036 365 L CA -0.832 53.563 54.840 -0.742 0.000 0.806 365 L CB 1.055 42.672 42.059 -0.736 0.000 1.220 365 L HN 0.687 nan 8.230 nan 0.000 0.429 366 W N 1.514 122.045 121.300 -1.282 0.000 2.959 366 W HA 0.340 5.000 4.660 -0.000 0.000 0.358 366 W C 0.195 176.304 176.519 -0.683 0.000 1.228 366 W CA -0.653 56.146 57.345 -0.911 0.000 1.183 366 W CB 0.582 29.748 29.460 -0.491 0.000 1.467 366 W HN 0.470 nan 8.180 nan 0.000 0.578 367 T N -0.611 113.704 114.554 -0.397 0.000 3.067 367 T HA 0.435 4.785 4.350 -0.000 0.000 0.257 367 T C 1.033 175.315 174.700 -0.698 0.000 1.105 367 T CA 1.130 63.055 62.100 -0.291 0.000 1.104 367 T CB -0.562 68.213 68.868 -0.156 0.000 0.925 367 T HN 2.011 nan 8.240 nan 0.000 0.498 368 G N 2.231 110.064 108.800 -1.612 0.000 2.756 368 G HA2 0.025 3.985 3.960 -0.000 0.000 0.678 368 G HA3 0.025 3.985 3.960 -0.000 0.000 0.678 368 G C -3.115 171.279 174.900 -0.844 0.000 1.349 368 G CA -0.648 43.370 45.100 -1.803 0.000 0.847 368 G HN 0.453 nan 8.290 nan 0.000 0.548 369 P HA 0.457 nan 4.420 nan 0.000 0.276 369 P C 0.801 178.018 177.300 -0.139 0.000 1.252 369 P CA 1.321 64.308 63.100 -0.189 0.000 0.802 369 P CB 0.746 32.377 31.700 -0.114 0.000 1.035 370 G N 1.327 110.069 108.800 -0.098 0.000 2.372 370 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.297 370 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.297 370 G C -1.971 172.887 174.900 -0.069 0.000 1.005 370 G CA -0.537 44.516 45.100 -0.078 0.000 1.173 370 G HN 0.547 nan 8.290 nan 0.000 0.511 371 P HA 0.312 nan 4.420 nan 0.000 0.271 371 P C 0.744 178.014 177.300 -0.050 0.000 1.218 371 P CA 0.093 63.164 63.100 -0.048 0.000 0.780 371 P CB 0.950 32.642 31.700 -0.012 0.000 0.901 372 S N 1.977 117.649 115.700 -0.048 0.000 2.641 372 S HA 0.310 4.780 4.470 -0.000 0.000 0.261 372 S C 0.776 175.338 174.600 -0.063 0.000 1.257 372 S CA -0.848 57.323 58.200 -0.048 0.000 0.983 372 S CB 0.077 63.257 63.200 -0.033 0.000 0.990 372 S HN 0.356 nan 8.310 nan 0.000 0.572 373 I N 2.720 123.239 120.570 -0.085 0.000 2.389 373 I HA 0.105 4.274 4.170 -0.000 0.000 0.295 373 I C 0.329 176.344 176.117 -0.170 0.000 1.117 373 I CA -0.276 60.944 61.300 -0.133 0.000 1.317 373 I CB -0.445 37.461 38.000 -0.157 0.000 1.431 373 I HN 0.694 nan 8.210 nan 0.000 0.521 374 N N 3.833 122.452 118.700 -0.135 0.000 2.143 374 N HA 0.114 4.854 4.740 -0.000 0.000 0.229 374 N C 0.129 175.623 175.510 -0.027 0.000 1.294 374 N CA -0.296 52.712 53.050 -0.069 0.000 0.883 374 N CB 0.775 39.264 38.487 0.003 0.000 1.148 374 N HN 0.441 nan 8.380 nan 0.000 0.511 375 G N 0.335 109.069 108.800 -0.110 0.000 2.415 375 G HA2 0.526 4.486 3.960 -0.000 0.000 0.317 375 G HA3 0.526 4.486 3.960 -0.000 0.000 0.317 375 G C -1.276 173.529 174.900 -0.158 0.000 1.152 375 G CA -0.490 44.599 45.100 -0.019 0.000 0.956 375 G HN 0.103 nan 8.290 nan 0.000 0.458 376 F N 1.989 121.900 119.950 -0.065 0.000 2.410 376 F HA 0.501 5.028 4.527 -0.000 0.000 0.348 376 F C 0.708 176.429 175.800 -0.133 0.000 1.106 376 F CA -0.216 57.727 58.000 -0.095 0.000 1.163 376 F CB 1.499 40.464 39.000 -0.059 0.000 1.129 376 F HN 0.164 nan 8.300 nan 0.000 0.516 377 I N 3.997 124.517 120.570 -0.084 0.000 2.466 377 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 377 I C -0.483 175.615 176.117 -0.031 0.000 1.026 377 I CA -0.995 60.222 61.300 -0.138 0.000 1.078 377 I CB 1.563 39.277 38.000 -0.477 0.000 1.249 377 I HN 0.562 nan 8.210 nan 0.000 0.429 378 N N 4.902 123.618 118.700 0.026 0.000 2.716 378 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 378 N C -0.178 175.378 175.510 0.076 0.000 1.033 378 N CA 1.273 54.350 53.050 0.045 0.000 0.727 378 N CB -0.907 37.602 38.487 0.036 0.000 0.950 378 N HN 0.836 nan 8.380 nan 0.000 0.541 379 D N -2.997 117.487 120.400 0.140 0.000 3.076 379 D HA -0.146 4.494 4.640 -0.000 0.000 0.218 379 D C -0.624 175.870 176.300 0.324 0.000 1.156 379 D CA 1.617 55.744 54.000 0.211 0.000 0.921 379 D CB -1.216 39.630 40.800 0.077 0.000 1.113 379 D HN 0.441 nan 8.370 nan 0.000 0.418 380 T N 1.117 115.797 114.554 0.211 0.000 2.829 380 T HA 0.456 4.806 4.350 -0.000 0.000 0.280 380 T C -2.569 171.934 174.700 -0.328 0.000 0.999 380 T CA -1.271 60.844 62.100 0.024 0.000 0.983 380 T CB 2.763 71.618 68.868 -0.022 0.000 0.968 380 T HN -0.170 nan 8.240 nan 0.000 0.446 381 P HA 0.179 nan 4.420 nan 0.000 0.276 381 P C 0.674 177.696 177.300 -0.462 0.000 1.264 381 P CA -0.239 62.276 63.100 -0.975 0.000 0.769 381 P CB 0.676 31.776 31.700 -0.999 0.000 0.840 382 V N 1.715 121.382 119.914 -0.412 0.000 3.539 382 V HA 0.290 4.410 4.120 -0.000 0.000 0.262 382 V C 0.575 176.510 176.094 -0.264 0.000 1.381 382 V CA 0.371 62.489 62.300 -0.304 0.000 1.060 382 V CB 0.063 31.648 31.823 -0.398 0.000 0.842 382 V HN 0.149 nan 8.190 nan 0.000 0.445 383 I N 2.147 122.550 120.570 -0.278 0.000 2.354 383 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 383 I C 0.143 176.192 176.117 -0.113 0.000 0.989 383 I CA -0.496 60.694 61.300 -0.184 0.000 1.188 383 I CB 1.378 39.290 38.000 -0.147 0.000 1.342 383 I HN 0.220 nan 8.210 nan 0.000 0.457 384 R N 5.219 125.662 120.500 -0.095 0.000 2.220 384 R HA 0.396 4.736 4.340 -0.000 0.000 0.340 384 R C -1.192 175.070 176.300 -0.062 0.000 1.076 384 R CA -0.229 55.826 56.100 -0.076 0.000 0.920 384 R CB 0.354 30.608 30.300 -0.077 0.000 1.062 384 R HN 0.667 nan 8.270 nan 0.000 0.469 385 C N 5.966 125.231 119.300 -0.058 0.000 2.251 385 C HA 0.275 4.735 4.460 -0.000 0.000 0.323 385 C C -0.140 174.738 174.990 -0.186 0.000 1.241 385 C CA -1.024 57.894 59.018 -0.167 0.000 1.601 385 C CB -0.558 27.164 27.740 -0.031 0.000 2.251 385 C HN 0.707 nan 8.230 nan 0.000 0.488 386 F N 5.075 124.795 119.950 -0.383 0.000 2.421 386 F HA 0.673 5.200 4.527 -0.000 0.000 0.358 386 F C -0.199 175.441 175.800 -0.268 0.000 1.115 386 F CA -0.482 57.359 58.000 -0.265 0.000 1.160 386 F CB 0.117 38.984 39.000 -0.222 0.000 1.123 386 F HN 0.476 nan 8.300 nan 0.000 0.508 387 I N 6.645 126.781 120.570 -0.723 0.000 2.533 387 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 387 I C -1.252 174.643 176.117 -0.370 0.000 1.056 387 I CA -0.772 60.317 61.300 -0.352 0.000 1.057 387 I CB 1.941 39.974 38.000 0.055 0.000 1.240 387 I HN 0.593 nan 8.210 nan 0.000 0.423 388 C N 7.685 126.898 119.300 -0.145 0.000 2.446 388 C HA 0.585 5.045 4.460 -0.000 0.000 0.329 388 C C -0.744 174.313 174.990 0.112 0.000 1.166 388 C CA -0.504 58.514 59.018 -0.000 0.000 1.341 388 C CB 0.281 28.067 27.740 0.076 0.000 1.970 388 C HN 0.711 nan 8.230 nan 0.000 0.452 389 L N 6.194 127.476 121.223 0.098 0.000 2.277 389 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 389 L C 0.249 177.082 176.870 -0.061 0.000 1.028 389 L CA 0.223 55.102 54.840 0.065 0.000 0.835 389 L CB 1.382 43.526 42.059 0.142 0.000 1.215 389 L HN 0.639 nan 8.230 nan 0.000 0.425 390 T N 2.472 116.983 114.554 -0.072 0.000 2.756 390 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 390 T C -0.107 174.530 174.700 -0.105 0.000 0.985 390 T CA -0.486 61.554 62.100 -0.101 0.000 0.955 390 T CB 1.064 69.883 68.868 -0.082 0.000 0.930 390 T HN 0.312 nan 8.240 nan 0.000 0.451 391 R N 3.436 123.877 120.500 -0.098 0.000 2.229 391 R HA 0.361 4.701 4.340 -0.000 0.000 0.328 391 R C -0.200 176.067 176.300 -0.055 0.000 1.009 391 R CA -0.148 55.903 56.100 -0.081 0.000 0.864 391 R CB 0.172 30.434 30.300 -0.063 0.000 1.085 391 R HN 0.526 nan 8.270 nan 0.000 0.453 392 D N 1.096 121.468 120.400 -0.047 0.000 2.463 392 D HA 0.039 4.679 4.640 -0.000 0.000 0.247 392 D C 0.985 177.273 176.300 -0.020 0.000 1.240 392 D CA 0.598 54.581 54.000 -0.030 0.000 1.151 392 D CB 0.215 41.000 40.800 -0.026 0.000 1.180 392 D HN 0.553 nan 8.370 nan 0.000 0.532 393 S N -0.229 115.463 115.700 -0.014 0.000 2.387 393 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 393 S C 1.373 175.973 174.600 -0.000 0.000 1.026 393 S CA 1.687 59.883 58.200 -0.006 0.000 0.972 393 S CB 0.056 63.253 63.200 -0.005 0.000 0.814 393 S HN 0.379 nan 8.310 nan 0.000 0.477 394 N N -0.779 117.920 118.700 -0.002 0.000 2.121 394 N HA 0.287 5.027 4.740 -0.000 0.000 0.254 394 N C -0.446 175.068 175.510 0.008 0.000 1.140 394 N CA -0.087 52.969 53.050 0.009 0.000 0.785 394 N CB 0.194 38.689 38.487 0.014 0.000 1.564 394 N HN 0.301 nan 8.380 nan 0.000 0.536 395 L N 1.540 122.755 121.223 -0.013 0.000 2.343 395 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 395 L C -0.430 176.367 176.870 -0.121 0.000 1.056 395 L CA -1.149 53.665 54.840 -0.043 0.000 0.804 395 L CB 2.023 44.065 42.059 -0.029 0.000 1.203 395 L HN -0.203 nan 8.230 nan 0.000 0.440 396 V N 0.973 120.722 119.914 -0.275 0.000 2.394 396 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 396 V C 0.165 176.008 176.094 -0.419 0.000 1.031 396 V CA -0.471 61.583 62.300 -0.411 0.000 0.881 396 V CB 1.441 32.845 31.823 -0.698 0.000 0.982 396 V HN 0.756 nan 8.190 nan 0.000 0.451 397 T N 4.756 119.184 114.554 -0.209 0.000 2.743 397 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 397 T C -0.048 174.632 174.700 -0.033 0.000 0.945 397 T CA -0.278 61.762 62.100 -0.100 0.000 1.030 397 T CB 1.224 70.069 68.868 -0.037 0.000 0.912 397 T HN 0.362 nan 8.240 nan 0.000 0.483 398 V N 5.409 125.369 119.914 0.076 0.000 2.368 398 V HA 0.302 4.422 4.120 -0.000 0.000 0.266 398 V C 0.490 176.753 176.094 0.282 0.000 1.045 398 V CA -0.783 61.673 62.300 0.260 0.000 0.899 398 V CB 0.535 32.640 31.823 0.469 0.000 1.006 398 V HN 0.795 nan 8.190 nan 0.000 0.470 399 N N 3.893 122.736 118.700 0.238 0.000 2.407 399 N HA 0.742 5.482 4.740 -0.000 0.000 0.277 399 N C -0.884 174.781 175.510 0.258 0.000 0.995 399 N CA -0.071 53.117 53.050 0.231 0.000 0.903 399 N CB 2.166 40.780 38.487 0.213 0.000 1.218 399 N HN 0.778 nan 8.380 nan 0.000 0.487 400 A N 1.894 124.852 122.820 0.232 0.000 2.594 400 A HA 0.693 5.013 4.320 -0.000 0.000 0.295 400 A C -1.211 176.332 177.584 -0.068 0.000 1.071 400 A CA -0.585 51.473 52.037 0.036 0.000 0.685 400 A CB 1.193 20.129 19.000 -0.106 0.000 1.285 400 A HN 0.678 nan 8.150 nan 0.000 0.405 401 S N -0.187 115.284 115.700 -0.382 0.000 2.556 401 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 401 S C -1.255 172.912 174.600 -0.721 0.000 1.135 401 S CA -0.636 57.370 58.200 -0.323 0.000 0.858 401 S CB 1.077 64.229 63.200 -0.081 0.000 1.114 401 S HN 0.808 nan 8.310 nan 0.000 0.468 402 F N 0.324 120.247 119.950 -0.045 0.000 2.547 402 F HA 0.666 5.193 4.527 -0.000 0.000 0.316 402 F C -0.673 174.949 175.800 -0.297 0.000 1.121 402 F CA -0.958 56.925 58.000 -0.196 0.000 0.911 402 F CB 2.375 41.194 39.000 -0.302 0.000 1.179 402 F HN 0.469 nan 8.300 nan 0.000 0.443 403 V N 2.269 122.102 119.914 -0.135 0.000 2.407 403 V HA 0.628 4.748 4.120 -0.000 0.000 0.291 403 V C 0.338 176.311 176.094 -0.202 0.000 1.018 403 V CA -0.952 61.249 62.300 -0.166 0.000 0.842 403 V CB 1.491 33.266 31.823 -0.080 0.000 0.996 403 V HN 0.940 nan 8.190 nan 0.000 0.426 404 G N 3.733 112.380 108.800 -0.254 0.000 2.442 404 G HA2 0.495 4.455 3.960 -0.000 0.000 0.249 404 G HA3 0.495 4.455 3.960 -0.000 0.000 0.249 404 G C -0.405 174.526 174.900 0.052 0.000 1.263 404 G CA -0.115 44.972 45.100 -0.022 0.000 0.846 404 G HN 0.594 nan 8.290 nan 0.000 0.555 405 E N 0.239 120.465 120.200 0.044 0.000 2.320 405 E HA 0.622 4.972 4.350 -0.000 0.000 0.264 405 E C 0.858 177.498 176.600 0.066 0.000 0.923 405 E CA 0.199 56.617 56.400 0.030 0.000 0.796 405 E CB 1.746 31.430 29.700 -0.027 0.000 1.262 405 E HN 0.978 nan 8.360 nan 0.000 0.428 406 G N 1.406 110.228 108.800 0.038 0.000 2.565 406 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.295 406 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.295 406 G C 0.890 175.811 174.900 0.036 0.000 1.165 406 G CA 0.442 45.562 45.100 0.033 0.000 0.977 406 G HN 0.698 nan 8.290 nan 0.000 0.546 407 G N -1.086 107.735 108.800 0.036 0.000 2.679 407 G HA2 0.240 4.200 3.960 -0.000 0.000 0.212 407 G HA3 0.240 4.200 3.960 -0.000 0.000 0.212 407 G C 1.150 175.933 174.900 -0.195 0.000 1.137 407 G CA 1.481 46.539 45.100 -0.071 0.000 0.787 407 G HN 0.612 nan 8.290 nan 0.000 0.534 408 Y N -0.961 119.322 120.300 -0.029 0.000 2.507 408 Y HA 0.309 4.859 4.550 -0.000 0.000 0.254 408 Y C 2.416 178.398 175.900 0.135 0.000 1.171 408 Y CA -0.527 57.593 58.100 0.034 0.000 1.238 408 Y CB 0.366 38.842 38.460 0.026 0.000 1.148 408 Y HN 0.072 nan 8.280 nan 0.000 0.525 409 R N 0.376 120.974 120.500 0.165 0.000 2.081 409 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 409 R C -0.047 176.348 176.300 0.158 0.000 1.131 409 R CA 1.146 57.331 56.100 0.142 0.000 0.960 409 R CB 0.138 30.479 30.300 0.070 0.000 0.856 409 R HN 0.045 nan 8.270 nan 0.000 0.436 410 I N 1.948 122.567 120.570 0.081 0.000 2.433 410 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 410 I C -0.284 175.811 176.117 -0.037 0.000 1.001 410 I CA -0.928 60.400 61.300 0.046 0.000 1.119 410 I CB 1.746 39.749 38.000 0.006 0.000 1.289 410 I HN -0.105 nan 8.210 nan 0.000 0.438 411 V N 3.041 122.926 119.914 -0.048 0.000 2.667 411 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 411 V C 0.125 176.156 176.094 -0.104 0.000 1.048 411 V CA -0.556 61.635 62.300 -0.182 0.000 0.928 411 V CB 1.555 33.179 31.823 -0.331 0.000 1.004 411 V HN 0.851 nan 8.190 nan 0.000 0.444 412 S N 2.249 117.858 115.700 -0.151 0.000 2.718 412 S HA 0.688 5.158 4.470 -0.000 0.000 0.300 412 S C -1.993 172.590 174.600 -0.029 0.000 1.117 412 S CA -1.571 56.584 58.200 -0.075 0.000 1.002 412 S CB 1.709 64.855 63.200 -0.091 0.000 1.092 412 S HN 0.569 nan 8.310 nan 0.000 0.542 413 P HA -0.032 nan 4.420 nan 0.000 0.219 413 P C 1.193 178.522 177.300 0.049 0.000 1.146 413 P CA 1.450 64.586 63.100 0.061 0.000 0.808 413 P CB -0.331 31.393 31.700 0.040 0.000 0.779 414 T N -5.196 109.350 114.554 -0.014 0.000 3.188 414 T HA 0.120 4.470 4.350 -0.000 0.000 0.250 414 T C 0.742 175.388 174.700 -0.090 0.000 1.077 414 T CA -0.353 61.730 62.100 -0.027 0.000 0.967 414 T CB -0.659 68.191 68.868 -0.031 0.000 1.006 414 T HN -0.072 nan 8.240 nan 0.000 0.552 415 Q N 2.457 122.137 119.800 -0.200 0.000 2.315 415 Q HA 0.208 4.548 4.340 -0.000 0.000 0.289 415 Q C 0.234 176.053 176.000 -0.300 0.000 1.044 415 Q CA 0.148 55.699 55.803 -0.420 0.000 0.920 415 Q CB 0.548 28.708 28.738 -0.963 0.000 1.214 415 Q HN 0.407 nan 8.270 nan 0.000 0.392 416 S N 3.372 118.967 115.700 -0.175 0.000 2.537 416 S HA 0.015 4.485 4.470 -0.000 0.000 0.286 416 S C -0.429 174.261 174.600 0.149 0.000 1.299 416 S CA -0.331 57.876 58.200 0.011 0.000 1.067 416 S CB 0.299 63.535 63.200 0.061 0.000 0.864 416 S HN 0.647 nan 8.310 nan 0.000 0.494 417 Q N 2.607 122.565 119.800 0.263 0.000 2.421 417 Q HA 0.449 4.789 4.340 -0.000 0.000 0.255 417 Q C -0.401 175.849 176.000 0.416 0.000 1.013 417 Q CA 0.257 56.291 55.803 0.386 0.000 0.895 417 Q CB 0.461 29.346 28.738 0.246 0.000 1.271 417 Q HN 0.679 nan 8.270 nan 0.000 0.460 418 F N -2.858 117.273 119.950 0.302 0.000 2.713 418 F HA 0.646 5.173 4.527 -0.000 0.000 0.311 418 F C -1.134 174.815 175.800 0.248 0.000 1.141 418 F CA -1.111 57.025 58.000 0.226 0.000 0.939 418 F CB 1.331 40.446 39.000 0.193 0.000 1.325 418 F HN 0.244 nan 8.300 nan 0.000 0.453 419 S N 1.727 117.633 115.700 0.344 0.000 2.482 419 S HA 0.720 5.190 4.470 -0.000 0.000 0.303 419 S C -0.952 173.852 174.600 0.341 0.000 1.091 419 S CA -0.736 57.597 58.200 0.221 0.000 1.057 419 S CB 1.412 64.676 63.200 0.106 0.000 1.031 419 S HN 0.594 nan 8.310 nan 0.000 0.485 420 L N 4.193 125.617 121.223 0.336 0.000 2.295 420 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 420 L C -0.858 176.149 176.870 0.228 0.000 1.018 420 L CA -0.366 54.670 54.840 0.328 0.000 0.841 420 L CB 0.615 42.937 42.059 0.439 0.000 1.218 420 L HN 0.505 nan 8.230 nan 0.000 0.424 421 I N 3.796 124.439 120.570 0.122 0.000 2.331 421 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 421 I C 0.035 176.140 176.117 -0.019 0.000 0.998 421 I CA -0.259 61.060 61.300 0.031 0.000 1.267 421 I CB 1.433 39.430 38.000 -0.006 0.000 1.386 421 I HN 0.511 nan 8.210 nan 0.000 0.476 422 M N 6.031 125.595 119.600 -0.061 0.000 2.113 422 M HA 0.378 4.858 4.480 -0.000 0.000 0.352 422 M C -0.555 175.546 176.300 -0.332 0.000 1.170 422 M CA -0.277 54.863 55.300 -0.267 0.000 1.053 422 M CB 0.984 33.434 32.600 -0.250 0.000 1.601 422 M HN 0.491 nan 8.290 nan 0.000 0.459 423 E N 2.889 122.821 120.200 -0.446 0.000 2.151 423 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 423 E C -1.521 174.824 176.600 -0.426 0.000 0.936 423 E CA -0.351 55.882 56.400 -0.279 0.000 0.777 423 E CB 1.748 31.355 29.700 -0.156 0.000 1.108 423 E HN 0.397 nan 8.360 nan 0.000 0.401 424 F N 1.702 121.695 119.950 0.071 0.000 2.532 424 F HA 0.195 4.722 4.527 -0.000 0.000 0.321 424 F C 0.546 176.442 175.800 0.160 0.000 1.089 424 F CA -1.168 56.922 58.000 0.149 0.000 0.926 424 F CB 1.251 40.386 39.000 0.225 0.000 1.168 424 F HN 0.405 nan 8.300 nan 0.000 0.459 425 D N 0.819 121.431 120.400 0.353 0.000 2.414 425 D HA 0.006 4.646 4.640 -0.000 0.000 0.251 425 D C 1.066 177.477 176.300 0.185 0.000 1.252 425 D CA -0.412 53.711 54.000 0.206 0.000 0.999 425 D CB 0.396 41.324 40.800 0.213 0.000 1.093 425 D HN 0.589 nan 8.370 nan 0.000 0.515 426 Q N -0.356 119.364 119.800 -0.134 0.000 2.439 426 Q HA -0.125 4.215 4.340 -0.000 0.000 0.211 426 Q C 0.597 176.452 176.000 -0.241 0.000 0.978 426 Q CA 1.167 56.800 55.803 -0.283 0.000 0.897 426 Q CB -0.529 27.868 28.738 -0.569 0.000 0.956 426 Q HN 0.561 nan 8.270 nan 0.000 0.483 427 F N -0.033 120.087 119.950 0.284 0.000 2.653 427 F HA 0.475 5.002 4.527 -0.000 0.000 0.304 427 F C 1.405 177.383 175.800 0.296 0.000 1.092 427 F CA -0.057 58.089 58.000 0.244 0.000 1.279 427 F CB 0.624 39.725 39.000 0.169 0.000 1.044 427 F HN 0.194 nan 8.300 nan 0.000 0.564 428 G N 0.680 109.751 108.800 0.452 0.000 2.136 428 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 428 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 428 G C 0.020 175.323 174.900 0.672 0.000 0.989 428 G CA -0.411 44.934 45.100 0.407 0.000 0.682 428 G HN 0.401 nan 8.290 nan 0.000 0.522 429 Q N -0.412 119.800 119.800 0.687 0.000 2.278 429 Q HA 0.612 4.952 4.340 -0.000 0.000 0.257 429 Q C 0.288 176.640 176.000 0.587 0.000 0.928 429 Q CA -0.988 55.244 55.803 0.716 0.000 0.932 429 Q CB 2.119 31.164 28.738 0.512 0.000 1.221 429 Q HN 0.307 nan 8.270 nan 0.000 0.434 430 L N 2.881 124.410 121.223 0.509 0.000 2.490 430 L HA 0.071 4.411 4.340 -0.000 0.000 0.274 430 L C -0.517 176.337 176.870 -0.026 0.000 1.201 430 L CA 1.144 55.946 54.840 -0.062 0.000 0.869 430 L CB 0.273 42.145 42.059 -0.311 0.000 1.123 430 L HN 0.662 nan 8.230 nan 0.000 0.484 431 M N 2.653 122.159 119.600 -0.157 0.000 2.494 431 M HA 0.228 4.708 4.480 -0.000 0.000 0.300 431 M C 1.341 177.578 176.300 -0.104 0.000 1.189 431 M CA -0.057 55.202 55.300 -0.068 0.000 0.982 431 M CB 1.628 34.192 32.600 -0.060 0.000 1.534 431 M HN 0.750 nan 8.290 nan 0.000 0.488 432 S N -1.905 113.755 115.700 -0.066 0.000 2.603 432 S HA -0.042 4.428 4.470 -0.000 0.000 0.220 432 S C 1.214 175.740 174.600 -0.123 0.000 0.967 432 S CA 0.796 58.947 58.200 -0.081 0.000 0.920 432 S CB -0.781 62.389 63.200 -0.050 0.000 0.773 432 S HN 0.877 nan 8.310 nan 0.000 0.529 433 T N -2.038 112.444 114.554 -0.120 0.000 3.022 433 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 433 T C 1.047 175.668 174.700 -0.132 0.000 1.060 433 T CA 0.161 62.189 62.100 -0.120 0.000 1.013 433 T CB -0.100 68.717 68.868 -0.085 0.000 0.982 433 T HN 0.396 nan 8.240 nan 0.000 0.508 434 G N 1.176 109.887 108.800 -0.148 0.000 2.580 434 G HA2 0.335 4.295 3.960 -0.000 0.000 0.278 434 G HA3 0.335 4.295 3.960 -0.000 0.000 0.278 434 G C 0.354 175.196 174.900 -0.098 0.000 1.212 434 G CA -0.710 44.316 45.100 -0.123 0.000 0.939 434 G HN 0.274 nan 8.290 nan 0.000 0.513 435 N N -1.228 117.465 118.700 -0.012 0.000 2.309 435 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 435 N C 0.293 175.909 175.510 0.176 0.000 1.018 435 N CA 0.715 53.827 53.050 0.103 0.000 0.876 435 N CB 0.052 38.633 38.487 0.156 0.000 0.972 435 N HN 0.349 nan 8.380 nan 0.000 0.434 436 I N 0.994 121.597 120.570 0.056 0.000 2.382 436 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 436 I C -0.823 175.203 176.117 -0.152 0.000 1.002 436 I CA -0.899 60.404 61.300 0.004 0.000 1.135 436 I CB 1.357 39.344 38.000 -0.022 0.000 1.288 436 I HN 0.132 nan 8.210 nan 0.000 0.448 437 N N 2.005 120.635 118.700 -0.116 0.000 2.902 437 N HA 0.271 5.011 4.740 -0.000 0.000 0.268 437 N C 0.365 175.815 175.510 -0.100 0.000 1.450 437 N CA -0.719 52.232 53.050 -0.165 0.000 0.819 437 N CB 0.860 39.257 38.487 -0.150 0.000 1.540 437 N HN 0.312 nan 8.380 nan 0.000 0.545 438 S N -2.297 113.363 115.700 -0.068 0.000 2.595 438 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 438 S C 1.230 175.868 174.600 0.063 0.000 0.974 438 S CA 1.056 59.275 58.200 0.032 0.000 0.942 438 S CB -1.414 61.822 63.200 0.060 0.000 0.766 438 S HN 0.821 nan 8.310 nan 0.000 0.536 439 T N -1.738 112.840 114.554 0.041 0.000 3.113 439 T HA 0.143 4.493 4.350 -0.000 0.000 0.256 439 T C 0.563 175.320 174.700 0.095 0.000 1.131 439 T CA 0.209 62.348 62.100 0.065 0.000 1.074 439 T CB -0.389 68.511 68.868 0.052 0.000 0.944 439 T HN 0.321 nan 8.240 nan 0.000 0.516 440 T N 2.165 116.780 114.554 0.103 0.000 2.932 440 T HA 0.437 4.787 4.350 -0.000 0.000 0.289 440 T C -0.241 174.543 174.700 0.141 0.000 1.039 440 T CA -0.614 61.550 62.100 0.107 0.000 1.024 440 T CB 1.603 70.530 68.868 0.099 0.000 1.090 440 T HN 0.096 nan 8.240 nan 0.000 0.496 441 T N 3.878 118.499 114.554 0.111 0.000 2.822 441 T HA 0.122 4.472 4.350 -0.000 0.000 0.288 441 T C -0.800 174.030 174.700 0.218 0.000 0.991 441 T CA 0.347 62.515 62.100 0.113 0.000 1.176 441 T CB -0.277 68.605 68.868 0.023 0.000 0.951 441 T HN 0.466 nan 8.240 nan 0.000 0.526 442 W N 2.303 123.598 121.300 -0.008 0.000 3.953 442 W HA 0.463 5.123 4.660 -0.000 0.000 0.286 442 W C -0.491 176.042 176.519 0.023 0.000 1.256 442 W CA -0.550 56.787 57.345 -0.012 0.000 1.244 442 W CB 1.230 30.699 29.460 0.015 0.000 1.262 442 W HN 0.979 nan 8.180 nan 0.000 0.522 443 G N 2.590 110.970 108.800 -0.700 0.000 2.335 443 G HA2 0.174 4.134 3.960 -0.000 0.000 0.291 443 G HA3 0.174 4.134 3.960 -0.000 0.000 0.291 443 G C -1.742 172.794 174.900 -0.606 0.000 1.261 443 G CA -0.905 43.860 45.100 -0.558 0.000 0.871 443 G HN 0.444 nan 8.290 nan 0.000 0.491 444 E N 0.217 120.243 120.200 -0.289 0.000 2.301 444 E HA 0.437 4.787 4.350 -0.000 0.000 0.275 444 E C -0.292 176.253 176.600 -0.091 0.000 1.030 444 E CA -0.532 55.727 56.400 -0.235 0.000 0.852 444 E CB 0.904 30.638 29.700 0.057 0.000 1.060 444 E HN 0.418 nan 8.360 nan 0.000 0.401 445 K N 5.515 125.731 120.400 -0.307 0.000 2.264 445 K HA 0.300 4.620 4.320 -0.000 0.000 0.277 445 K C -2.442 174.032 176.600 -0.210 0.000 1.067 445 K CA -2.097 53.945 56.287 -0.408 0.000 0.900 445 K CB 0.889 32.657 32.500 -1.221 0.000 1.124 445 K HN 0.286 nan 8.250 nan 0.000 0.469 446 P HA -0.052 nan 4.420 nan 0.000 0.271 446 P C -1.097 176.204 177.300 0.003 0.000 1.216 446 P CA -0.296 62.810 63.100 0.010 0.000 0.771 446 P CB 0.345 32.076 31.700 0.052 0.000 0.864 447 W N 3.589 124.824 121.300 -0.108 0.000 2.417 447 W HA 0.319 4.979 4.660 -0.000 0.000 0.332 447 W C 1.168 177.647 176.519 -0.066 0.000 1.413 447 W CA 2.100 59.384 57.345 -0.101 0.000 1.299 447 W CB -0.143 29.270 29.460 -0.079 0.000 1.304 447 W HN 0.785 nan 8.180 nan 0.000 0.565 448 G N 3.432 111.941 108.800 -0.485 0.000 2.218 448 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 448 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 448 G C -0.476 174.301 174.900 -0.204 0.000 0.994 448 G CA 0.066 44.919 45.100 -0.413 0.000 0.637 448 G HN 1.053 nan 8.290 nan 0.000 0.505 449 N N -1.391 117.227 118.700 -0.137 0.000 2.934 449 N HA 0.532 5.272 4.740 -0.000 0.000 0.253 449 N C -0.310 175.207 175.510 0.013 0.000 1.466 449 N CA -0.862 52.157 53.050 -0.051 0.000 0.858 449 N CB 0.274 38.763 38.487 0.004 0.000 1.459 449 N HN -0.153 nan 8.380 nan 0.000 0.532 450 N N -0.807 117.961 118.700 0.113 0.000 2.279 450 N HA 0.096 4.836 4.740 -0.000 0.000 0.226 450 N C -0.476 175.258 175.510 0.373 0.000 1.126 450 N CA 0.083 53.328 53.050 0.325 0.000 0.846 450 N CB -0.087 38.549 38.487 0.248 0.000 1.050 450 N HN 0.811 nan 8.380 nan 0.000 0.502 451 T N -2.132 112.572 114.554 0.250 0.000 2.828 451 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 451 T C 0.343 175.232 174.700 0.315 0.000 1.019 451 T CA -0.489 61.731 62.100 0.200 0.000 1.031 451 T CB 1.506 70.447 68.868 0.122 0.000 1.001 451 T HN -0.205 nan 8.240 nan 0.000 0.531 452 V N 3.018 123.046 119.914 0.189 0.000 2.350 452 V HA 0.331 4.451 4.120 -0.000 0.000 0.285 452 V C -0.312 175.858 176.094 0.126 0.000 1.014 452 V CA -0.843 61.561 62.300 0.173 0.000 0.831 452 V CB 1.261 33.079 31.823 -0.008 0.000 1.000 452 V HN 0.833 nan 8.190 nan 0.000 0.433 453 Q N 7.002 126.888 119.800 0.143 0.000 2.360 453 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 453 Q C -1.763 174.396 176.000 0.265 0.000 0.975 453 Q CA -2.018 53.888 55.803 0.171 0.000 0.912 453 Q CB 2.024 30.865 28.738 0.171 0.000 1.212 453 Q HN 0.463 nan 8.270 nan 0.000 0.452 454 P HA -0.045 nan 4.420 nan 0.000 0.231 454 P C 0.348 177.856 177.300 0.347 0.000 1.168 454 P CA 0.221 63.526 63.100 0.342 0.000 0.779 454 P CB 0.615 32.444 31.700 0.216 0.000 0.844 455 R N 1.880 122.494 120.500 0.189 0.000 2.399 455 R HA 0.188 4.528 4.340 -0.000 0.000 0.324 455 R C -2.163 173.972 176.300 -0.273 0.000 1.030 455 R CA -1.484 54.616 56.100 -0.000 0.000 0.984 455 R CB -0.296 30.006 30.300 0.003 0.000 0.961 455 R HN 0.098 nan 8.270 nan 0.000 0.433 456 P HA 0.032 nan 4.420 nan 0.000 0.269 456 P C -0.779 175.897 177.300 -1.040 0.000 1.209 456 P CA -0.061 62.178 63.100 -1.434 0.000 0.776 456 P CB 1.029 32.250 31.700 -0.798 0.000 0.876 457 S N -0.018 114.819 115.700 -1.439 0.000 2.568 457 S HA 0.336 4.806 4.470 -0.000 0.000 0.293 457 S C 1.102 175.409 174.600 -0.488 0.000 1.089 457 S CA -0.460 57.308 58.200 -0.720 0.000 0.945 457 S CB 0.391 63.283 63.200 -0.514 0.000 1.077 457 S HN 0.648 nan 8.310 nan 0.000 0.485 458 H N 1.332 120.319 119.070 -0.139 0.000 2.460 458 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 458 H C 1.775 177.163 175.328 0.099 0.000 1.103 458 H CA 2.307 58.356 56.048 0.000 0.000 1.292 458 H CB -1.242 28.523 29.762 0.004 0.000 1.376 458 H HN 0.604 nan 8.280 nan 0.000 0.531 459 T N -3.300 111.086 114.554 -0.281 0.000 2.929 459 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 459 T C 1.346 176.194 174.700 0.248 0.000 1.085 459 T CA 0.874 62.987 62.100 0.022 0.000 1.125 459 T CB -0.525 68.311 68.868 -0.054 0.000 0.874 459 T HN 0.431 nan 8.240 nan 0.000 0.494 460 W N 2.193 123.483 121.300 -0.017 0.000 2.364 460 W HA 0.166 4.826 4.660 -0.000 0.000 0.281 460 W C 2.400 178.926 176.519 0.013 0.000 1.219 460 W CA -0.090 57.268 57.345 0.022 0.000 1.220 460 W CB -0.645 28.869 29.460 0.089 0.000 1.127 460 W HN 0.302 nan 8.180 nan 0.000 0.556 461 K N 0.457 121.020 120.400 0.271 0.000 2.211 461 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 461 K C 1.777 178.382 176.600 0.008 0.000 1.047 461 K CA 1.094 57.457 56.287 0.127 0.000 0.935 461 K CB -0.398 32.222 32.500 0.200 0.000 0.728 461 K HN 0.172 nan 8.250 nan 0.000 0.452 462 L N 0.022 121.280 121.223 0.058 0.000 2.275 462 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 462 L C 2.067 178.924 176.870 -0.023 0.000 1.119 462 L CA 0.411 55.266 54.840 0.024 0.000 0.790 462 L CB -0.193 41.895 42.059 0.048 0.000 0.919 462 L HN 0.272 nan 8.230 nan 0.000 0.443 463 C N -0.426 118.842 119.300 -0.054 0.000 2.576 463 C HA 0.145 4.605 4.460 -0.000 0.000 0.267 463 C C 1.308 176.233 174.990 -0.107 0.000 1.364 463 C CA -0.489 58.480 59.018 -0.083 0.000 1.723 463 C CB -0.821 26.853 27.740 -0.111 0.000 1.778 463 C HN 0.288 nan 8.230 nan 0.000 0.572 464 M N 2.475 121.921 119.600 -0.257 0.000 2.250 464 M HA 0.275 4.755 4.480 -0.000 0.000 0.344 464 M C -2.389 173.751 176.300 -0.266 0.000 1.150 464 M CA -2.924 52.043 55.300 -0.555 0.000 1.147 464 M CB -0.101 31.695 32.600 -1.339 0.000 1.498 464 M HN -0.150 nan 8.290 nan 0.000 0.461 465 P HA -0.022 nan 4.420 nan 0.000 0.270 465 P C -0.219 177.192 177.300 0.185 0.000 1.242 465 P CA -0.104 62.864 63.100 -0.219 0.000 0.768 465 P CB -0.100 31.167 31.700 -0.720 0.000 0.820 466 N N 4.128 123.030 118.700 0.337 0.000 2.236 466 N HA -0.145 4.595 4.740 -0.000 0.000 0.274 466 N C 1.627 177.305 175.510 0.281 0.000 1.339 466 N CA 0.329 53.534 53.050 0.259 0.000 0.845 466 N CB 0.544 39.122 38.487 0.152 0.000 1.091 466 N HN 0.433 nan 8.380 nan 0.000 0.489 467 R N 3.128 123.798 120.500 0.283 0.000 2.148 467 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 467 R C 1.385 177.732 176.300 0.079 0.000 1.088 467 R CA 1.047 57.267 56.100 0.200 0.000 0.985 467 R CB -0.100 30.275 30.300 0.125 0.000 0.880 467 R HN 0.605 nan 8.270 nan 0.000 0.451 468 E N 0.870 121.095 120.200 0.040 0.000 2.112 468 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 468 E C 1.914 178.463 176.600 -0.085 0.000 0.979 468 E CA 0.756 57.147 56.400 -0.015 0.000 0.814 468 E CB 0.313 30.007 29.700 -0.011 0.000 0.762 468 E HN 0.220 nan 8.360 nan 0.000 0.460 469 V N 0.381 120.190 119.914 -0.174 0.000 2.358 469 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 469 V C 0.718 176.482 176.094 -0.549 0.000 1.047 469 V CA 1.396 63.440 62.300 -0.426 0.000 1.035 469 V CB -0.356 31.078 31.823 -0.649 0.000 0.658 469 V HN 0.270 nan 8.190 nan 0.000 0.452 470 Y N 0.440 120.748 120.300 0.014 0.000 2.845 470 Y HA 0.282 4.832 4.550 -0.000 0.000 0.385 470 Y C 1.766 177.659 175.900 -0.012 0.000 1.133 470 Y CA -0.193 57.901 58.100 -0.008 0.000 1.660 470 Y CB -0.205 38.234 38.460 -0.035 0.000 1.683 470 Y HN 0.201 nan 8.280 nan 0.000 0.503 471 S N -1.811 113.918 115.700 0.047 0.000 2.470 471 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 471 S C 0.898 175.511 174.600 0.022 0.000 1.006 471 S CA 0.494 58.708 58.200 0.023 0.000 0.934 471 S CB -0.347 62.850 63.200 -0.005 0.000 0.778 471 S HN 0.425 nan 8.310 nan 0.000 0.517 472 T N 0.118 114.692 114.554 0.034 0.000 2.885 472 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 472 T C -3.352 171.380 174.700 0.053 0.000 1.019 472 T CA -2.468 59.649 62.100 0.028 0.000 1.010 472 T CB 1.171 70.048 68.868 0.015 0.000 1.022 472 T HN -0.128 nan 8.240 nan 0.000 0.466 473 P HA 0.396 nan 4.420 nan 0.000 0.264 473 P C -0.836 176.474 177.300 0.018 0.000 1.183 473 P CA -0.117 62.983 63.100 0.000 0.000 0.763 473 P CB 0.219 31.899 31.700 -0.032 0.000 0.807 474 A N 2.291 125.112 122.820 0.001 0.000 2.350 474 A HA 0.887 5.207 4.320 -0.000 0.000 0.318 474 A C -0.830 176.706 177.584 -0.081 0.000 1.132 474 A CA -0.393 51.654 52.037 0.016 0.000 0.811 474 A CB 1.544 20.629 19.000 0.141 0.000 1.313 474 A HN 0.550 nan 8.150 nan 0.000 0.454 475 A N -0.146 122.644 122.820 -0.050 0.000 2.539 475 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 475 A C -0.685 176.879 177.584 -0.033 0.000 1.073 475 A CA -0.452 51.534 52.037 -0.086 0.000 0.700 475 A CB 1.465 20.422 19.000 -0.071 0.000 1.296 475 A HN 0.980 nan 8.150 nan 0.000 0.405 476 T N 1.949 116.478 114.554 -0.042 0.000 3.050 476 T HA 0.415 4.765 4.350 -0.000 0.000 0.310 476 T C -0.745 174.022 174.700 0.111 0.000 0.978 476 T CA 0.038 62.189 62.100 0.086 0.000 1.013 476 T CB 0.644 69.667 68.868 0.258 0.000 1.000 476 T HN 0.643 nan 8.240 nan 0.000 0.447 477 I N 2.945 123.562 120.570 0.079 0.000 2.342 477 I HA 0.584 4.754 4.170 -0.000 0.000 0.291 477 I C -0.376 175.805 176.117 0.108 0.000 1.010 477 I CA 0.272 61.615 61.300 0.071 0.000 1.308 477 I CB 0.556 38.560 38.000 0.006 0.000 1.400 477 I HN 0.510 nan 8.210 nan 0.000 0.488 478 S N 6.624 122.407 115.700 0.138 0.000 2.570 478 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 478 S C -0.570 174.060 174.600 0.050 0.000 1.099 478 S CA -0.766 57.483 58.200 0.081 0.000 0.913 478 S CB 1.828 65.054 63.200 0.043 0.000 1.085 478 S HN 0.676 nan 8.310 nan 0.000 0.480 479 R N 0.431 120.945 120.500 0.024 0.000 2.638 479 R HA 0.085 4.425 4.340 -0.000 0.000 0.268 479 R C -0.766 175.561 176.300 0.045 0.000 1.006 479 R CA 0.390 56.503 56.100 0.022 0.000 1.088 479 R CB 0.002 30.311 30.300 0.015 0.000 0.950 479 R HN 0.662 nan 8.270 nan 0.000 0.419 480 C N 5.451 124.789 119.300 0.063 0.000 2.653 480 C HA 0.471 4.931 4.460 -0.000 0.000 0.291 480 C C 0.577 175.639 174.990 0.120 0.000 1.064 480 C CA -0.367 58.726 59.018 0.125 0.000 1.469 480 C CB -0.400 27.454 27.740 0.189 0.000 1.861 480 C HN 0.960 nan 8.230 nan 0.000 0.434 481 G N 4.900 113.762 108.800 0.102 0.000 2.432 481 G HA2 0.426 4.386 3.960 -0.000 0.000 0.239 481 G HA3 0.426 4.386 3.960 -0.000 0.000 0.239 481 G C -0.612 174.371 174.900 0.138 0.000 1.291 481 G CA -0.073 45.085 45.100 0.096 0.000 0.863 481 G HN 0.834 nan 8.290 nan 0.000 0.560 482 L N 1.752 123.056 121.223 0.135 0.000 2.346 482 L HA 0.296 4.636 4.340 -0.000 0.000 0.276 482 L C 0.300 177.246 176.870 0.126 0.000 1.006 482 L CA -0.772 54.174 54.840 0.175 0.000 0.817 482 L CB 1.881 44.067 42.059 0.212 0.000 1.272 482 L HN 0.633 nan 8.230 nan 0.000 0.421 483 D N 1.161 121.633 120.400 0.121 0.000 2.701 483 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 483 D C 1.114 177.452 176.300 0.062 0.000 1.155 483 D CA 1.006 55.058 54.000 0.086 0.000 0.649 483 D CB -0.212 40.641 40.800 0.088 0.000 1.050 483 D HN 0.598 nan 8.370 nan 0.000 0.425 484 S N -1.019 114.716 115.700 0.059 0.000 2.402 484 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 484 S C 2.103 176.722 174.600 0.032 0.000 1.021 484 S CA 0.982 59.210 58.200 0.046 0.000 0.974 484 S CB 0.051 63.277 63.200 0.044 0.000 0.800 484 S HN 0.545 nan 8.310 nan 0.000 0.484 485 I N 1.626 122.212 120.570 0.027 0.000 2.163 485 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 485 I C 2.736 178.864 176.117 0.019 0.000 1.081 485 I CA 1.122 62.432 61.300 0.018 0.000 1.353 485 I CB -0.535 37.472 38.000 0.011 0.000 1.054 485 I HN 0.253 nan 8.210 nan 0.000 0.407 486 A N 0.700 123.534 122.820 0.023 0.000 1.933 486 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 486 A C 2.223 179.821 177.584 0.023 0.000 1.175 486 A CA 1.979 54.029 52.037 0.022 0.000 0.628 486 A CB -0.939 18.076 19.000 0.025 0.000 0.814 486 A HN 0.396 nan 8.150 nan 0.000 0.444 487 V N -3.267 116.665 119.914 0.029 0.000 3.623 487 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 487 V C 0.505 176.613 176.094 0.023 0.000 1.248 487 V CA 0.951 63.268 62.300 0.028 0.000 1.156 487 V CB -0.823 31.021 31.823 0.035 0.000 0.870 487 V HN 0.507 nan 8.190 nan 0.000 0.453 488 D N 1.400 121.812 120.400 0.021 0.000 2.701 488 D HA -0.127 4.513 4.640 -0.000 0.000 0.235 488 D C 1.254 177.565 176.300 0.018 0.000 1.155 488 D CA 1.510 55.520 54.000 0.017 0.000 0.649 488 D CB -1.440 39.368 40.800 0.013 0.000 1.050 488 D HN 1.536 nan 8.370 nan 0.000 0.425 489 G N -1.286 107.527 108.800 0.023 0.000 2.249 489 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.273 489 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.273 489 G C 0.529 175.442 174.900 0.022 0.000 1.036 489 G CA 0.601 45.715 45.100 0.023 0.000 0.824 489 G HN 1.425 nan 8.290 nan 0.000 0.504 490 A N 0.076 122.910 122.820 0.023 0.000 2.548 490 A HA 0.547 4.867 4.320 -0.000 0.000 0.247 490 A C 0.089 177.686 177.584 0.022 0.000 1.067 490 A CA 0.092 52.141 52.037 0.021 0.000 0.757 490 A CB 0.389 19.402 19.000 0.022 0.000 0.996 490 A HN 0.196 nan 8.150 nan 0.000 0.504 491 P HA -0.150 nan 4.420 nan 0.000 0.218 491 P C 1.201 178.512 177.300 0.018 0.000 1.148 491 P CA 1.842 64.952 63.100 0.017 0.000 0.822 491 P CB 0.085 31.793 31.700 0.014 0.000 0.784 492 S N -1.741 113.971 115.700 0.020 0.000 2.743 492 S HA 0.155 4.625 4.470 -0.000 0.000 0.230 492 S C 1.157 175.775 174.600 0.029 0.000 0.950 492 S CA -0.212 58.001 58.200 0.021 0.000 0.976 492 S CB -0.572 62.640 63.200 0.020 0.000 0.779 492 S HN -0.002 nan 8.310 nan 0.000 0.487 493 R N 0.802 121.322 120.500 0.033 0.000 2.577 493 R HA 0.384 4.724 4.340 -0.000 0.000 0.344 493 R C -0.509 175.821 176.300 0.051 0.000 1.037 493 R CA -0.050 56.077 56.100 0.045 0.000 1.102 493 R CB 0.564 30.893 30.300 0.048 0.000 1.313 493 R HN 0.292 nan 8.270 nan 0.000 0.561 494 S N 1.259 116.979 115.700 0.034 0.000 2.509 494 S HA 0.585 5.055 4.470 -0.000 0.000 0.297 494 S C 0.528 175.121 174.600 -0.012 0.000 1.118 494 S CA -0.739 57.478 58.200 0.028 0.000 1.074 494 S CB 1.760 64.974 63.200 0.023 0.000 1.038 494 S HN 0.253 nan 8.310 nan 0.000 0.498 495 I N -0.797 119.746 120.570 -0.045 0.000 3.709 495 I HA 0.724 4.894 4.170 -0.000 0.000 0.274 495 I C -0.991 175.067 176.117 -0.098 0.000 1.240 495 I CA -1.050 60.153 61.300 -0.163 0.000 1.076 495 I CB 0.962 38.694 38.000 -0.447 0.000 1.389 495 I HN 0.249 nan 8.210 nan 0.000 0.529 496 D N 0.448 120.759 120.400 -0.148 0.000 2.269 496 D HA 0.432 5.072 4.640 -0.000 0.000 0.244 496 D C -1.521 174.715 176.300 -0.106 0.000 0.992 496 D CA -0.119 53.831 54.000 -0.083 0.000 0.894 496 D CB 2.194 42.946 40.800 -0.080 0.000 1.248 496 D HN 0.639 nan 8.370 nan 0.000 0.468 497 C N 2.566 121.828 119.300 -0.063 0.000 2.364 497 C HA 0.634 5.094 4.460 -0.000 0.000 0.324 497 C C -0.459 174.482 174.990 -0.082 0.000 1.234 497 C CA -0.697 58.192 59.018 -0.215 0.000 1.417 497 C CB -0.321 27.329 27.740 -0.150 0.000 2.101 497 C HN 0.643 nan 8.230 nan 0.000 0.466 498 M N 6.612 126.072 119.600 -0.233 0.000 2.101 498 M HA 0.511 4.991 4.480 -0.000 0.000 0.340 498 M C -1.040 175.023 176.300 -0.396 0.000 1.057 498 M CA -0.613 54.568 55.300 -0.199 0.000 0.984 498 M CB 0.948 33.449 32.600 -0.165 0.000 1.560 498 M HN 0.752 nan 8.290 nan 0.000 0.435 499 L N 7.114 127.966 121.223 -0.618 0.000 2.319 499 L HA 0.481 4.821 4.340 -0.000 0.000 0.280 499 L C -1.218 175.341 176.870 -0.519 0.000 1.099 499 L CA 0.359 54.674 54.840 -0.875 0.000 0.828 499 L CB 0.464 41.628 42.059 -1.491 0.000 1.150 499 L HN 0.681 nan 8.230 nan 0.000 0.442 500 I N 6.384 126.682 120.570 -0.454 0.000 2.354 500 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 500 I C -0.446 175.461 176.117 -0.349 0.000 0.989 500 I CA -0.396 60.715 61.300 -0.316 0.000 1.188 500 I CB 1.439 39.306 38.000 -0.223 0.000 1.342 500 I HN 0.470 nan 8.210 nan 0.000 0.457 501 I N 6.693 127.061 120.570 -0.337 0.000 2.330 501 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 501 I C 0.016 175.972 176.117 -0.269 0.000 1.001 501 I CA -0.252 60.790 61.300 -0.430 0.000 1.193 501 I CB 0.700 38.269 38.000 -0.719 0.000 1.345 501 I HN 0.632 nan 8.210 nan 0.000 0.461 502 N N 3.294 121.876 118.700 -0.197 0.000 2.776 502 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 502 N C 0.041 175.513 175.510 -0.063 0.000 1.111 502 N CA 0.685 53.687 53.050 -0.080 0.000 0.711 502 N CB -0.971 37.507 38.487 -0.014 0.000 1.065 502 N HN 0.621 nan 8.380 nan 0.000 0.556 503 K N 1.359 121.710 120.400 -0.083 0.000 2.412 503 K HA 0.163 4.483 4.320 -0.000 0.000 0.284 503 K C -2.293 174.277 176.600 -0.050 0.000 1.046 503 K CA -1.016 55.233 56.287 -0.063 0.000 0.999 503 K CB 0.574 33.029 32.500 -0.074 0.000 0.941 503 K HN -0.082 nan 8.250 nan 0.000 0.474 504 P HA 0.057 nan 4.420 nan 0.000 0.268 504 P C -1.464 175.813 177.300 -0.037 0.000 1.204 504 P CA -0.041 63.035 63.100 -0.041 0.000 0.768 504 P CB 0.779 32.456 31.700 -0.038 0.000 0.842 505 K N 2.405 122.782 120.400 -0.038 0.000 2.553 505 K HA 0.552 4.872 4.320 -0.000 0.000 0.250 505 K C 0.640 177.218 176.600 -0.037 0.000 0.953 505 K CA 0.059 56.325 56.287 -0.035 0.000 0.800 505 K CB 1.079 33.557 32.500 -0.037 0.000 1.243 505 K HN 0.576 nan 8.250 nan 0.000 0.435 506 G N 1.798 110.578 108.800 -0.033 0.000 2.672 506 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.324 506 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.324 506 G C 0.489 175.368 174.900 -0.034 0.000 1.286 506 G CA 0.844 45.925 45.100 -0.032 0.000 1.004 506 G HN 1.326 nan 8.290 nan 0.000 0.548 507 V N -1.776 118.118 119.914 -0.033 0.000 3.177 507 V HA 0.770 4.890 4.120 -0.000 0.000 0.342 507 V C 1.140 177.209 176.094 -0.041 0.000 1.379 507 V CA 0.666 62.944 62.300 -0.036 0.000 1.191 507 V CB -0.224 31.584 31.823 -0.025 0.000 1.167 507 V HN 2.062 nan 8.190 nan 0.000 0.471 508 A N 0.629 123.425 122.820 -0.040 0.000 2.477 508 A HA 0.479 4.799 4.320 -0.000 0.000 0.246 508 A C 1.312 178.846 177.584 -0.083 0.000 1.078 508 A CA 0.807 52.825 52.037 -0.031 0.000 0.770 508 A CB 0.325 19.316 19.000 -0.014 0.000 1.011 508 A HN 0.497 nan 8.150 nan 0.000 0.494 509 T N 1.222 115.699 114.554 -0.130 0.000 2.852 509 T HA 0.102 4.452 4.350 -0.000 0.000 0.256 509 T C -0.158 174.239 174.700 -0.506 0.000 1.038 509 T CA 1.496 63.367 62.100 -0.381 0.000 1.141 509 T CB -0.257 68.282 68.868 -0.549 0.000 0.869 509 T HN 0.586 nan 8.240 nan 0.000 0.439 510 Y N 1.165 121.503 120.300 0.064 0.000 2.485 510 Y HA 0.569 5.119 4.550 -0.000 0.000 0.345 510 Y C 0.299 176.275 175.900 0.128 0.000 0.998 510 Y CA -1.455 56.684 58.100 0.064 0.000 1.059 510 Y CB 1.738 40.230 38.460 0.052 0.000 1.234 510 Y HN -0.043 nan 8.280 nan 0.000 0.461 511 T N 0.315 114.988 114.554 0.198 0.000 2.916 511 T HA 0.793 5.143 4.350 -0.000 0.000 0.305 511 T C -1.441 173.263 174.700 0.007 0.000 1.119 511 T CA -0.855 61.315 62.100 0.118 0.000 1.008 511 T CB 1.077 69.945 68.868 0.001 0.000 1.129 511 T HN 0.550 nan 8.240 nan 0.000 0.480 512 L N 2.263 123.492 121.223 0.010 0.000 2.356 512 L HA 0.605 4.945 4.340 -0.000 0.000 0.277 512 L C -0.323 176.391 176.870 -0.260 0.000 0.996 512 L CA -0.806 53.919 54.840 -0.191 0.000 0.822 512 L CB 2.402 44.381 42.059 -0.133 0.000 1.256 512 L HN 0.816 nan 8.230 nan 0.000 0.413 513 T N 2.591 116.912 114.554 -0.388 0.000 2.786 513 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 513 T C -0.489 173.891 174.700 -0.534 0.000 0.992 513 T CA -0.300 61.615 62.100 -0.309 0.000 0.954 513 T CB 0.513 69.264 68.868 -0.196 0.000 0.934 513 T HN 0.085 nan 8.240 nan 0.000 0.440 514 F N 2.881 122.727 119.950 -0.173 0.000 2.375 514 F HA 0.444 4.971 4.527 -0.000 0.000 0.362 514 F C 0.944 176.454 175.800 -0.484 0.000 1.129 514 F CA -0.917 56.854 58.000 -0.383 0.000 1.154 514 F CB 0.607 39.430 39.000 -0.294 0.000 1.205 514 F HN 0.261 nan 8.300 nan 0.000 0.513 515 R N 3.936 124.166 120.500 -0.449 0.000 2.295 515 R HA 0.522 4.862 4.340 -0.000 0.000 0.324 515 R C -1.607 174.328 176.300 -0.609 0.000 0.968 515 R CA -0.500 55.371 56.100 -0.381 0.000 0.837 515 R CB 0.577 30.746 30.300 -0.217 0.000 1.133 515 R HN 0.418 nan 8.270 nan 0.000 0.450 516 F N 5.603 125.300 119.950 -0.420 0.000 2.415 516 F HA 0.455 4.982 4.527 -0.000 0.000 0.348 516 F C -0.128 175.489 175.800 -0.304 0.000 1.119 516 F CA -0.495 57.247 58.000 -0.429 0.000 1.069 516 F CB 1.148 39.795 39.000 -0.588 0.000 1.124 516 F HN 0.211 nan 8.300 nan 0.000 0.472 517 L N 2.657 123.746 121.223 -0.223 0.000 2.376 517 L HA 0.446 4.785 4.340 -0.000 0.000 0.258 517 L C -0.604 176.118 176.870 -0.247 0.000 1.013 517 L CA -1.243 53.515 54.840 -0.137 0.000 0.822 517 L CB 1.941 43.940 42.059 -0.100 0.000 1.388 517 L HN 0.542 nan 8.230 nan 0.000 0.413 518 N N 1.089 119.748 118.700 -0.068 0.000 2.727 518 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 518 N C 0.303 175.754 175.510 -0.098 0.000 1.040 518 N CA 0.746 53.768 53.050 -0.046 0.000 0.712 518 N CB -1.272 37.181 38.487 -0.056 0.000 0.912 518 N HN 0.523 nan 8.380 nan 0.000 0.545 519 F N 1.008 120.957 119.950 -0.002 0.000 2.365 519 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 519 F C 2.123 177.915 175.800 -0.015 0.000 1.090 519 F CA 1.217 59.205 58.000 -0.021 0.000 1.408 519 F CB -0.133 38.842 39.000 -0.042 0.000 1.060 519 F HN 0.298 nan 8.300 nan 0.000 0.534 520 N N 0.867 119.661 118.700 0.158 0.000 2.573 520 N HA -0.151 4.589 4.740 -0.000 0.000 0.187 520 N C 1.326 176.867 175.510 0.052 0.000 1.107 520 N CA 0.709 53.812 53.050 0.088 0.000 0.918 520 N CB -0.745 37.782 38.487 0.067 0.000 0.966 520 N HN 0.250 nan 8.380 nan 0.000 0.448 521 R N -0.135 120.387 120.500 0.036 0.000 2.148 521 R HA 0.124 4.464 4.340 -0.000 0.000 0.227 521 R C 0.414 176.731 176.300 0.027 0.000 1.103 521 R CA 0.251 56.362 56.100 0.018 0.000 0.983 521 R CB -0.227 30.070 30.300 -0.006 0.000 0.874 521 R HN 0.264 nan 8.270 nan 0.000 0.451 522 L N 1.210 122.460 121.223 0.045 0.000 2.485 522 L HA -0.045 4.295 4.340 -0.000 0.000 0.275 522 L C 1.604 178.498 176.870 0.039 0.000 1.207 522 L CA -0.075 54.794 54.840 0.050 0.000 0.855 522 L CB 1.079 43.186 42.059 0.079 0.000 1.114 522 L HN 0.193 nan 8.230 nan 0.000 0.485 523 S N 0.237 115.956 115.700 0.032 0.000 2.470 523 S HA 0.235 4.705 4.470 -0.000 0.000 0.225 523 S C 0.662 175.275 174.600 0.022 0.000 1.006 523 S CA 0.197 58.412 58.200 0.024 0.000 0.934 523 S CB 0.312 63.524 63.200 0.021 0.000 0.778 523 S HN 0.878 nan 8.310 nan 0.000 0.517 524 G N -0.366 108.450 108.800 0.026 0.000 2.554 524 G HA2 0.509 4.469 3.960 -0.000 0.000 0.306 524 G HA3 0.509 4.469 3.960 -0.000 0.000 0.306 524 G C -0.441 174.472 174.900 0.021 0.000 1.320 524 G CA -0.454 44.657 45.100 0.018 0.000 0.800 524 G HN 0.462 nan 8.290 nan 0.000 0.481 525 G N -0.351 108.455 108.800 0.009 0.000 2.225 525 G HA2 0.464 4.424 3.960 -0.000 0.000 0.245 525 G HA3 0.464 4.424 3.960 -0.000 0.000 0.245 525 G C -0.167 174.749 174.900 0.027 0.000 1.249 525 G CA 0.816 45.920 45.100 0.006 0.000 0.919 525 G HN 0.697 nan 8.290 nan 0.000 0.486 526 T N 2.707 117.286 114.554 0.042 0.000 2.921 526 T HA 0.289 4.639 4.350 -0.000 0.000 0.297 526 T C -0.088 174.673 174.700 0.102 0.000 1.013 526 T CA -0.590 61.553 62.100 0.072 0.000 0.990 526 T CB 1.892 70.814 68.868 0.089 0.000 1.023 526 T HN 0.495 nan 8.240 nan 0.000 0.447 527 L N 3.506 124.794 121.223 0.109 0.000 2.601 527 L HA 0.195 4.535 4.340 -0.000 0.000 0.277 527 L C -0.137 176.886 176.870 0.256 0.000 1.219 527 L CA 0.122 55.050 54.840 0.146 0.000 0.915 527 L CB -0.208 41.914 42.059 0.105 0.000 1.160 527 L HN 0.631 nan 8.230 nan 0.000 0.494 528 F N 6.441 126.446 119.950 0.091 0.000 2.640 528 F HA 0.260 4.787 4.527 -0.000 0.000 0.354 528 F C 0.211 176.075 175.800 0.107 0.000 1.213 528 F CA -0.510 57.565 58.000 0.125 0.000 1.314 528 F CB -0.748 38.343 39.000 0.151 0.000 1.679 528 F HN 0.466 nan 8.300 nan 0.000 0.622 529 K N 3.474 124.014 120.400 0.234 0.000 2.527 529 K HA 0.222 4.542 4.320 -0.000 0.000 0.240 529 K C -0.097 176.582 176.600 0.132 0.000 0.989 529 K CA -0.276 56.070 56.287 0.098 0.000 0.985 529 K CB 0.731 33.277 32.500 0.076 0.000 1.221 529 K HN 0.477 nan 8.250 nan 0.000 0.458 530 T N 0.395 115.022 114.554 0.123 0.000 2.849 530 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 530 T C 0.329 175.118 174.700 0.149 0.000 1.004 530 T CA -0.582 61.643 62.100 0.208 0.000 1.021 530 T CB 0.883 69.959 68.868 0.346 0.000 1.013 530 T HN 0.358 nan 8.240 nan 0.000 0.527 531 D N 0.495 120.987 120.400 0.154 0.000 2.354 531 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 531 D C 0.031 176.397 176.300 0.110 0.000 1.250 531 D CA -0.396 53.666 54.000 0.104 0.000 0.911 531 D CB 0.396 41.250 40.800 0.090 0.000 1.163 531 D HN 0.427 nan 8.370 nan 0.000 0.456 532 V N 2.023 121.973 119.914 0.060 0.000 2.470 532 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 532 V C 0.375 176.505 176.094 0.061 0.000 1.040 532 V CA -0.110 62.223 62.300 0.056 0.000 1.008 532 V CB -0.069 31.765 31.823 0.018 0.000 0.990 532 V HN 0.208 nan 8.190 nan 0.000 0.477 533 L N 4.913 126.197 121.223 0.101 0.000 2.325 533 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 533 L C 0.124 176.961 176.870 -0.055 0.000 1.023 533 L CA -0.280 54.572 54.840 0.020 0.000 0.811 533 L CB 1.910 44.087 42.059 0.198 0.000 1.249 533 L HN 0.515 nan 8.230 nan 0.000 0.431 534 T N 2.133 116.505 114.554 -0.305 0.000 2.841 534 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 534 T C -0.823 173.579 174.700 -0.497 0.000 0.991 534 T CA -0.352 61.613 62.100 -0.224 0.000 0.966 534 T CB 0.979 69.786 68.868 -0.102 0.000 0.962 534 T HN 0.161 nan 8.240 nan 0.000 0.438 535 F N 0.586 120.602 119.950 0.111 0.000 2.620 535 F HA 0.749 5.276 4.527 -0.000 0.000 0.320 535 F C 0.490 176.309 175.800 0.032 0.000 1.069 535 F CA -0.920 57.131 58.000 0.084 0.000 0.953 535 F CB 2.342 41.408 39.000 0.109 0.000 1.322 535 F HN 0.316 nan 8.300 nan 0.000 0.479 536 T N 0.776 115.468 114.554 0.230 0.000 2.912 536 T HA 0.616 4.966 4.350 -0.000 0.000 0.299 536 T C -1.725 173.065 174.700 0.149 0.000 1.052 536 T CA -0.779 61.362 62.100 0.068 0.000 0.996 536 T CB 1.657 70.556 68.868 0.053 0.000 1.070 536 T HN 0.544 nan 8.240 nan 0.000 0.465 537 Y N -1.035 119.311 120.300 0.077 0.000 2.625 537 Y HA 0.771 5.321 4.550 -0.000 0.000 0.338 537 Y C -0.991 175.015 175.900 0.177 0.000 1.123 537 Y CA -1.692 56.480 58.100 0.119 0.000 1.046 537 Y CB 0.212 38.600 38.460 -0.120 0.000 1.299 537 Y HN 0.343 nan 8.280 nan 0.000 0.464 538 V N 2.611 122.866 119.914 0.567 0.000 2.572 538 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 538 V C 0.944 177.280 176.094 0.403 0.000 1.039 538 V CA 0.361 62.864 62.300 0.339 0.000 1.055 538 V CB 0.462 32.397 31.823 0.187 0.000 0.969 538 V HN 1.040 nan 8.190 nan 0.000 0.482 539 G N 3.052 111.972 108.800 0.199 0.000 2.539 539 G HA2 0.394 4.354 3.960 -0.000 0.000 0.258 539 G HA3 0.394 4.354 3.960 -0.000 0.000 0.258 539 G C -0.210 174.762 174.900 0.121 0.000 1.202 539 G CA -0.272 44.922 45.100 0.156 0.000 0.851 539 G HN 0.762 nan 8.290 nan 0.000 0.556 540 E N 0.396 120.637 120.200 0.069 0.000 2.383 540 E HA 0.062 4.412 4.350 -0.000 0.000 0.264 540 E C 0.325 176.960 176.600 0.058 0.000 1.050 540 E CA -0.355 56.076 56.400 0.052 0.000 0.896 540 E CB 0.379 30.051 29.700 -0.047 0.000 0.982 540 E HN 0.389 nan 8.360 nan 0.000 0.424 541 N N 3.017 121.760 118.700 0.073 0.000 2.530 541 N HA 0.046 4.786 4.740 -0.000 0.000 0.277 541 N C -0.092 175.470 175.510 0.087 0.000 1.168 541 N CA -0.376 52.715 53.050 0.069 0.000 0.979 541 N CB 0.910 39.434 38.487 0.060 0.000 1.141 541 N HN 0.514 nan 8.380 nan 0.000 0.459 542 Q N 0.000 119.853 119.800 0.089 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.871 55.803 0.114 0.000 1.022 542 Q CB 0.000 28.805 28.738 0.111 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481