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_D 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 0.000 177.573 177.584 -0.019 0.000 1.274 361 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 361 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 362 P HA 0.669 nan 4.420 nan 0.000 0.274 362 P C -0.820 176.463 177.300 -0.028 0.000 1.246 362 P CA -0.286 62.796 63.100 -0.030 0.000 0.795 362 P CB 1.047 32.727 31.700 -0.033 0.000 1.006 363 I N -0.366 120.179 120.570 -0.041 0.000 2.743 363 I HA 0.214 4.384 4.170 0.000 0.000 0.292 363 I C -1.609 174.438 176.117 -0.116 0.000 1.343 363 I CA -0.229 61.038 61.300 -0.055 0.000 1.038 363 I CB 2.339 40.333 38.000 -0.010 0.000 1.311 363 I HN 0.286 nan 8.210 nan 0.000 0.426 364 T N 7.848 122.291 114.554 -0.184 0.000 2.792 364 T HA 0.596 4.947 4.350 0.000 0.000 0.280 364 T C -0.402 174.058 174.700 -0.401 0.000 0.990 364 T CA -0.397 61.535 62.100 -0.279 0.000 0.960 364 T CB 1.480 70.134 68.868 -0.357 0.000 0.939 364 T HN 0.356 nan 8.240 nan 0.000 0.439 365 L N 4.837 125.802 121.223 -0.430 0.000 2.322 365 L HA 0.782 5.122 4.340 0.000 0.000 0.281 365 L C -0.740 175.723 176.870 -0.678 0.000 1.014 365 L CA -0.842 53.572 54.840 -0.709 0.000 0.815 365 L CB 1.235 42.866 42.059 -0.713 0.000 1.247 365 L HN 0.701 nan 8.230 nan 0.000 0.421 366 W N 1.613 122.210 121.300 -1.171 0.000 2.959 366 W HA 0.364 5.024 4.660 0.000 0.000 0.358 366 W C 0.217 176.354 176.519 -0.638 0.000 1.228 366 W CA -0.747 56.097 57.345 -0.836 0.000 1.183 366 W CB 0.514 29.692 29.460 -0.469 0.000 1.467 366 W HN 0.462 nan 8.180 nan 0.000 0.578 367 T N -0.455 113.890 114.554 -0.348 0.000 3.088 367 T HA 0.426 4.776 4.350 0.000 0.000 0.259 367 T C 1.049 175.358 174.700 -0.651 0.000 1.122 367 T CA 1.077 63.024 62.100 -0.255 0.000 1.095 367 T CB -0.638 68.139 68.868 -0.151 0.000 0.930 367 T HN 1.969 nan 8.240 nan 0.000 0.508 368 G N 2.246 110.080 108.800 -1.609 0.000 2.756 368 G HA2 0.021 3.981 3.960 0.000 0.000 0.678 368 G HA3 0.021 3.981 3.960 0.000 0.000 0.678 368 G C -3.102 171.205 174.900 -0.988 0.000 1.349 368 G CA -0.660 43.366 45.100 -1.789 0.000 0.847 368 G HN 0.441 nan 8.290 nan 0.000 0.548 369 P HA 0.470 nan 4.420 nan 0.000 0.276 369 P C 0.750 177.965 177.300 -0.142 0.000 1.252 369 P CA 1.322 64.290 63.100 -0.220 0.000 0.802 369 P CB 0.779 32.401 31.700 -0.131 0.000 1.035 370 G N 1.066 109.816 108.800 -0.085 0.000 2.367 370 G HA2 -0.137 3.823 3.960 0.000 0.000 0.295 370 G HA3 -0.137 3.823 3.960 0.000 0.000 0.295 370 G C -1.995 172.876 174.900 -0.048 0.000 1.019 370 G CA -0.527 44.535 45.100 -0.062 0.000 1.224 370 G HN 0.566 nan 8.290 nan 0.000 0.510 371 P HA 0.363 nan 4.420 nan 0.000 0.272 371 P C 0.571 177.863 177.300 -0.013 0.000 1.223 371 P CA -0.139 62.951 63.100 -0.017 0.000 0.784 371 P CB 1.021 32.737 31.700 0.027 0.000 0.923 372 S N 0.721 116.415 115.700 -0.010 0.000 2.634 372 S HA 0.281 4.751 4.470 0.000 0.000 0.261 372 S C 0.788 175.384 174.600 -0.006 0.000 1.271 372 S CA -0.643 57.553 58.200 -0.006 0.000 0.985 372 S CB 0.075 63.277 63.200 0.005 0.000 0.968 372 S HN 0.321 nan 8.310 nan 0.000 0.568 373 I N 2.950 123.504 120.570 -0.027 0.000 2.389 373 I HA 0.086 4.256 4.170 0.000 0.000 0.295 373 I C 0.358 176.426 176.117 -0.083 0.000 1.117 373 I CA -0.164 61.100 61.300 -0.059 0.000 1.317 373 I CB -0.348 37.595 38.000 -0.096 0.000 1.431 373 I HN 0.605 nan 8.210 nan 0.000 0.521 374 N N 3.787 122.465 118.700 -0.037 0.000 2.143 374 N HA 0.118 4.858 4.740 0.000 0.000 0.229 374 N C 0.140 175.699 175.510 0.082 0.000 1.294 374 N CA -0.296 52.773 53.050 0.031 0.000 0.883 374 N CB 0.771 39.300 38.487 0.069 0.000 1.148 374 N HN 0.443 nan 8.380 nan 0.000 0.511 375 G N 0.277 109.079 108.800 0.003 0.000 2.415 375 G HA2 0.537 4.497 3.960 0.000 0.000 0.317 375 G HA3 0.537 4.497 3.960 0.000 0.000 0.317 375 G C -1.324 173.525 174.900 -0.085 0.000 1.152 375 G CA -0.485 44.654 45.100 0.064 0.000 0.956 375 G HN 0.108 nan 8.290 nan 0.000 0.458 376 F N 1.985 121.899 119.950 -0.060 0.000 2.404 376 F HA 0.529 5.056 4.527 0.000 0.000 0.345 376 F C 0.677 176.384 175.800 -0.155 0.000 1.110 376 F CA -0.296 57.643 58.000 -0.102 0.000 1.130 376 F CB 1.598 40.559 39.000 -0.064 0.000 1.129 376 F HN 0.142 nan 8.300 nan 0.000 0.500 377 I N 3.918 124.412 120.570 -0.126 0.000 2.466 377 I HA 0.205 4.375 4.170 0.000 0.000 0.289 377 I C -0.444 175.623 176.117 -0.083 0.000 1.026 377 I CA -0.980 60.197 61.300 -0.206 0.000 1.078 377 I CB 1.657 39.282 38.000 -0.626 0.000 1.249 377 I HN 0.580 nan 8.210 nan 0.000 0.429 378 N N 4.930 123.621 118.700 -0.015 0.000 2.716 378 N HA -0.210 4.530 4.740 0.000 0.000 0.250 378 N C -0.382 175.162 175.510 0.057 0.000 1.033 378 N CA 1.276 54.336 53.050 0.016 0.000 0.727 378 N CB -0.803 37.685 38.487 0.003 0.000 0.950 378 N HN 0.803 nan 8.380 nan 0.000 0.541 379 D N -2.890 117.592 120.400 0.137 0.000 3.041 379 D HA -0.147 4.493 4.640 0.000 0.000 0.220 379 D C -0.451 176.047 176.300 0.330 0.000 1.157 379 D CA 1.563 55.708 54.000 0.240 0.000 0.876 379 D CB -1.516 39.341 40.800 0.095 0.000 1.107 379 D HN 0.435 nan 8.370 nan 0.000 0.422 380 T N 0.717 115.369 114.554 0.164 0.000 2.861 380 T HA 0.488 4.839 4.350 0.000 0.000 0.287 380 T C -2.652 171.727 174.700 -0.535 0.000 1.003 380 T CA -1.334 60.706 62.100 -0.101 0.000 0.977 380 T CB 3.008 71.822 68.868 -0.091 0.000 0.996 380 T HN -0.208 nan 8.240 nan 0.000 0.448 381 P HA 0.229 nan 4.420 nan 0.000 0.281 381 P C 0.590 177.620 177.300 -0.449 0.000 1.286 381 P CA -0.291 62.240 63.100 -0.948 0.000 0.772 381 P CB 0.697 31.874 31.700 -0.871 0.000 0.862 382 V N 1.368 121.049 119.914 -0.388 0.000 3.426 382 V HA 0.307 4.427 4.120 0.000 0.000 0.271 382 V C 0.472 176.446 176.094 -0.201 0.000 1.530 382 V CA 0.291 62.425 62.300 -0.277 0.000 1.021 382 V CB 0.099 31.708 31.823 -0.355 0.000 0.824 382 V HN 0.156 nan 8.190 nan 0.000 0.432 383 I N 3.222 123.683 120.570 -0.182 0.000 2.404 383 I HA 0.522 4.692 4.170 0.000 0.000 0.293 383 I C 0.098 176.244 176.117 0.049 0.000 0.992 383 I CA -0.695 60.602 61.300 -0.005 0.000 1.149 383 I CB 1.718 39.757 38.000 0.065 0.000 1.315 383 I HN 0.453 nan 8.210 nan 0.000 0.446 384 R N 4.286 124.836 120.500 0.085 0.000 2.202 384 R HA 0.594 4.934 4.340 0.000 0.000 0.334 384 R C -1.185 175.170 176.300 0.092 0.000 1.036 384 R CA -0.369 55.771 56.100 0.066 0.000 0.878 384 R CB 0.386 30.703 30.300 0.028 0.000 1.067 384 R HN 0.514 nan 8.270 nan 0.000 0.457 385 C N 4.791 124.132 119.300 0.067 0.000 2.264 385 C HA 0.322 4.782 4.460 0.000 0.000 0.324 385 C C -0.293 174.619 174.990 -0.130 0.000 1.267 385 C CA -0.960 58.014 59.018 -0.075 0.000 1.618 385 C CB -0.694 27.118 27.740 0.120 0.000 2.278 385 C HN 0.828 nan 8.230 nan 0.000 0.499 386 F N 4.862 124.602 119.950 -0.349 0.000 2.444 386 F HA 0.669 5.196 4.527 0.000 0.000 0.360 386 F C -0.203 175.462 175.800 -0.226 0.000 1.106 386 F CA -0.463 57.398 58.000 -0.233 0.000 1.170 386 F CB 0.116 38.994 39.000 -0.204 0.000 1.113 386 F HN 0.486 nan 8.300 nan 0.000 0.521 387 I N 6.892 127.080 120.570 -0.638 0.000 2.499 387 I HA 0.285 4.456 4.170 0.000 0.000 0.288 387 I C -1.241 174.707 176.117 -0.282 0.000 1.048 387 I CA -0.739 60.406 61.300 -0.259 0.000 1.062 387 I CB 1.853 39.938 38.000 0.141 0.000 1.238 387 I HN 0.573 nan 8.210 nan 0.000 0.426 388 C N 7.805 127.042 119.300 -0.105 0.000 2.364 388 C HA 0.583 5.043 4.460 0.000 0.000 0.324 388 C C -0.529 174.533 174.990 0.120 0.000 1.234 388 C CA -0.492 58.536 59.018 0.017 0.000 1.417 388 C CB 0.322 28.125 27.740 0.106 0.000 2.101 388 C HN 0.688 nan 8.230 nan 0.000 0.466 389 L N 6.272 127.551 121.223 0.093 0.000 2.277 389 L HA 0.390 4.730 4.340 0.000 0.000 0.284 389 L C 0.193 177.027 176.870 -0.061 0.000 1.028 389 L CA 0.216 55.094 54.840 0.062 0.000 0.835 389 L CB 1.289 43.427 42.059 0.132 0.000 1.215 389 L HN 0.638 nan 8.230 nan 0.000 0.425 390 T N 2.407 116.921 114.554 -0.068 0.000 2.756 390 T HA 0.335 4.685 4.350 0.000 0.000 0.290 390 T C -0.116 174.523 174.700 -0.102 0.000 0.985 390 T CA -0.513 61.530 62.100 -0.095 0.000 0.955 390 T CB 1.209 70.032 68.868 -0.074 0.000 0.930 390 T HN 0.315 nan 8.240 nan 0.000 0.451 391 R N 3.492 123.933 120.500 -0.097 0.000 2.229 391 R HA 0.354 4.694 4.340 0.000 0.000 0.328 391 R C -0.244 176.021 176.300 -0.057 0.000 1.009 391 R CA -0.168 55.883 56.100 -0.083 0.000 0.864 391 R CB 0.086 30.347 30.300 -0.065 0.000 1.085 391 R HN 0.537 nan 8.270 nan 0.000 0.453 392 D N 1.224 121.594 120.400 -0.050 0.000 2.384 392 D HA 0.042 4.682 4.640 0.000 0.000 0.257 392 D C 0.979 177.264 176.300 -0.025 0.000 1.226 392 D CA 0.523 54.503 54.000 -0.034 0.000 1.129 392 D CB 0.239 41.022 40.800 -0.028 0.000 1.197 392 D HN 0.556 nan 8.370 nan 0.000 0.571 393 S N -0.106 115.583 115.700 -0.019 0.000 2.368 393 S HA -0.173 4.297 4.470 0.000 0.000 0.224 393 S C 1.399 175.997 174.600 -0.003 0.000 1.029 393 S CA 1.790 59.984 58.200 -0.011 0.000 0.988 393 S CB -0.028 63.167 63.200 -0.009 0.000 0.838 393 S HN 0.389 nan 8.310 nan 0.000 0.462 394 N N -0.631 118.066 118.700 -0.004 0.000 2.297 394 N HA 0.304 5.044 4.740 0.000 0.000 0.247 394 N C -0.309 175.206 175.510 0.008 0.000 1.138 394 N CA -0.058 52.998 53.050 0.008 0.000 0.813 394 N CB 0.222 38.717 38.487 0.013 0.000 1.496 394 N HN 0.329 nan 8.380 nan 0.000 0.480 395 L N 1.318 122.533 121.223 -0.014 0.000 2.360 395 L HA 0.579 4.919 4.340 0.000 0.000 0.271 395 L C -0.464 176.334 176.870 -0.122 0.000 1.057 395 L CA -1.182 53.632 54.840 -0.043 0.000 0.803 395 L CB 2.089 44.130 42.059 -0.030 0.000 1.207 395 L HN -0.223 nan 8.230 nan 0.000 0.445 396 V N 0.610 120.358 119.914 -0.277 0.000 2.398 396 V HA 0.298 4.418 4.120 0.000 0.000 0.286 396 V C 0.077 175.916 176.094 -0.424 0.000 1.026 396 V CA -0.477 61.568 62.300 -0.425 0.000 0.868 396 V CB 1.540 32.911 31.823 -0.754 0.000 0.982 396 V HN 0.755 nan 8.190 nan 0.000 0.443 397 T N 4.580 119.006 114.554 -0.214 0.000 2.767 397 T HA 0.417 4.767 4.350 0.000 0.000 0.288 397 T C -0.095 174.589 174.700 -0.027 0.000 0.963 397 T CA -0.304 61.736 62.100 -0.100 0.000 1.019 397 T CB 1.290 70.138 68.868 -0.034 0.000 0.923 397 T HN 0.368 nan 8.240 nan 0.000 0.468 398 V N 5.250 125.217 119.914 0.088 0.000 2.368 398 V HA 0.309 4.429 4.120 0.000 0.000 0.266 398 V C 0.513 176.776 176.094 0.282 0.000 1.045 398 V CA -0.806 61.657 62.300 0.271 0.000 0.899 398 V CB 0.524 32.645 31.823 0.497 0.000 1.006 398 V HN 0.807 nan 8.190 nan 0.000 0.470 399 N N 3.805 122.649 118.700 0.240 0.000 2.417 399 N HA 0.714 5.454 4.740 0.000 0.000 0.274 399 N C -0.852 174.815 175.510 0.262 0.000 0.987 399 N CA -0.081 53.107 53.050 0.230 0.000 0.912 399 N CB 2.036 40.652 38.487 0.216 0.000 1.177 399 N HN 0.792 nan 8.380 nan 0.000 0.490 400 A N 1.995 124.950 122.820 0.225 0.000 2.549 400 A HA 0.696 5.016 4.320 0.000 0.000 0.297 400 A C -1.086 176.463 177.584 -0.058 0.000 1.061 400 A CA -0.577 51.488 52.037 0.047 0.000 0.690 400 A CB 1.335 20.318 19.000 -0.028 0.000 1.287 400 A HN 0.656 nan 8.150 nan 0.000 0.402 401 S N -0.139 115.349 115.700 -0.353 0.000 2.579 401 S HA 0.910 5.380 4.470 0.000 0.000 0.272 401 S C -1.229 172.936 174.600 -0.725 0.000 1.141 401 S CA -0.663 57.341 58.200 -0.326 0.000 0.843 401 S CB 1.138 64.274 63.200 -0.107 0.000 1.122 401 S HN 0.810 nan 8.310 nan 0.000 0.468 402 F N -0.004 119.943 119.950 -0.005 0.000 2.569 402 F HA 0.676 5.204 4.527 0.000 0.000 0.312 402 F C -0.803 174.943 175.800 -0.091 0.000 1.109 402 F CA -0.921 57.068 58.000 -0.019 0.000 0.919 402 F CB 2.463 41.467 39.000 0.007 0.000 1.211 402 F HN 0.491 nan 8.300 nan 0.000 0.446 403 V N 2.002 122.019 119.914 0.171 0.000 2.443 403 V HA 0.637 4.757 4.120 0.000 0.000 0.293 403 V C 0.269 176.521 176.094 0.265 0.000 1.021 403 V CA -1.001 61.390 62.300 0.152 0.000 0.848 403 V CB 1.540 33.404 31.823 0.068 0.000 0.998 403 V HN 0.953 nan 8.190 nan 0.000 0.424 404 G N 3.570 112.638 108.800 0.446 0.000 2.398 404 G HA2 0.475 4.435 3.960 0.000 0.000 0.246 404 G HA3 0.475 4.435 3.960 0.000 0.000 0.246 404 G C -0.364 174.637 174.900 0.169 0.000 1.289 404 G CA -0.080 45.221 45.100 0.336 0.000 0.869 404 G HN 0.604 nan 8.290 nan 0.000 0.543 405 E N 0.384 120.639 120.200 0.092 0.000 2.320 405 E HA 0.613 4.963 4.350 0.000 0.000 0.264 405 E C 0.877 177.502 176.600 0.041 0.000 0.923 405 E CA 0.213 56.641 56.400 0.047 0.000 0.796 405 E CB 1.840 31.544 29.700 0.007 0.000 1.262 405 E HN 0.941 nan 8.360 nan 0.000 0.428 406 G N 1.328 110.138 108.800 0.017 0.000 2.561 406 G HA2 -0.374 3.586 3.960 0.000 0.000 0.289 406 G HA3 -0.374 3.586 3.960 0.000 0.000 0.289 406 G C 0.855 175.750 174.900 -0.008 0.000 1.169 406 G CA 0.334 45.436 45.100 0.003 0.000 0.980 406 G HN 0.691 nan 8.290 nan 0.000 0.550 407 G N -1.127 107.660 108.800 -0.023 0.000 2.848 407 G HA2 0.268 4.228 3.960 0.000 0.000 0.208 407 G HA3 0.268 4.228 3.960 0.000 0.000 0.208 407 G C 1.072 175.799 174.900 -0.288 0.000 1.152 407 G CA 1.414 46.434 45.100 -0.135 0.000 0.789 407 G HN 0.587 nan 8.290 nan 0.000 0.531 408 Y N -0.968 119.241 120.300 -0.152 0.000 2.507 408 Y HA 0.311 4.861 4.550 0.000 0.000 0.254 408 Y C 2.405 178.260 175.900 -0.074 0.000 1.171 408 Y CA -0.530 57.449 58.100 -0.200 0.000 1.238 408 Y CB 0.400 38.667 38.460 -0.323 0.000 1.148 408 Y HN 0.086 nan 8.280 nan 0.000 0.525 409 R N 0.309 120.851 120.500 0.070 0.000 2.075 409 R HA -0.048 4.292 4.340 0.000 0.000 0.232 409 R C 0.029 176.403 176.300 0.123 0.000 1.126 409 R CA 1.049 57.215 56.100 0.109 0.000 0.963 409 R CB 0.155 30.491 30.300 0.059 0.000 0.858 409 R HN 0.058 nan 8.270 nan 0.000 0.435 410 I N 2.401 123.001 120.570 0.051 0.000 2.404 410 I HA 0.210 4.380 4.170 0.000 0.000 0.293 410 I C -0.100 176.021 176.117 0.007 0.000 0.992 410 I CA -0.841 60.494 61.300 0.058 0.000 1.149 410 I CB 1.750 39.761 38.000 0.018 0.000 1.315 410 I HN -0.096 nan 8.210 nan 0.000 0.446 411 V N 3.055 123.022 119.914 0.087 0.000 2.769 411 V HA 0.848 4.968 4.120 0.000 0.000 0.312 411 V C 0.124 176.260 176.094 0.071 0.000 1.058 411 V CA -0.545 61.771 62.300 0.026 0.000 0.952 411 V CB 1.523 33.443 31.823 0.162 0.000 1.019 411 V HN 0.852 nan 8.190 nan 0.000 0.445 412 S N 1.717 117.417 115.700 0.001 0.000 2.689 412 S HA 0.685 5.155 4.470 0.000 0.000 0.306 412 S C -2.231 172.424 174.600 0.092 0.000 1.104 412 S CA -1.685 56.538 58.200 0.037 0.000 0.973 412 S CB 1.648 64.836 63.200 -0.019 0.000 1.121 412 S HN 0.546 nan 8.310 nan 0.000 0.523 413 P HA -0.015 nan 4.420 nan 0.000 0.225 413 P C 1.196 178.558 177.300 0.104 0.000 1.148 413 P CA 1.242 64.421 63.100 0.132 0.000 0.779 413 P CB -0.342 31.412 31.700 0.090 0.000 0.780 414 T N -5.741 108.834 114.554 0.035 0.000 3.086 414 T HA 0.088 4.438 4.350 0.000 0.000 0.250 414 T C 0.861 175.530 174.700 -0.051 0.000 1.074 414 T CA -0.276 61.826 62.100 0.004 0.000 0.988 414 T CB -0.593 68.265 68.868 -0.016 0.000 0.988 414 T HN -0.077 nan 8.240 nan 0.000 0.530 415 Q N 3.667 123.389 119.800 -0.129 0.000 2.283 415 Q HA 0.146 4.486 4.340 0.000 0.000 0.301 415 Q C -0.010 175.835 176.000 -0.258 0.000 1.063 415 Q CA -0.071 55.524 55.803 -0.347 0.000 0.952 415 Q CB 0.285 28.554 28.738 -0.781 0.000 1.166 415 Q HN 0.578 nan 8.270 nan 0.000 0.381 416 S N 3.367 118.968 115.700 -0.165 0.000 2.584 416 S HA 0.314 4.784 4.470 0.000 0.000 0.273 416 S C -0.231 174.424 174.600 0.092 0.000 1.311 416 S CA -0.883 57.313 58.200 -0.006 0.000 1.034 416 S CB 0.894 64.109 63.200 0.024 0.000 0.939 416 S HN 0.722 nan 8.310 nan 0.000 0.513 417 Q N 0.876 120.805 119.800 0.215 0.000 2.394 417 Q HA 0.546 4.886 4.340 0.000 0.000 0.248 417 Q C -0.687 175.512 176.000 0.332 0.000 0.992 417 Q CA -0.211 55.782 55.803 0.316 0.000 0.888 417 Q CB 0.466 29.340 28.738 0.225 0.000 1.257 417 Q HN 0.758 nan 8.270 nan 0.000 0.462 418 F N -2.789 117.298 119.950 0.229 0.000 2.678 418 F HA 0.610 5.137 4.527 0.000 0.000 0.308 418 F C -1.190 174.733 175.800 0.205 0.000 1.118 418 F CA -1.030 57.063 58.000 0.154 0.000 0.959 418 F CB 1.332 40.376 39.000 0.073 0.000 1.305 418 F HN 0.255 nan 8.300 nan 0.000 0.443 419 S N 2.361 118.241 115.700 0.301 0.000 2.472 419 S HA 0.699 5.169 4.470 0.000 0.000 0.303 419 S C -0.791 173.999 174.600 0.318 0.000 1.099 419 S CA -0.734 57.585 58.200 0.199 0.000 1.077 419 S CB 1.289 64.544 63.200 0.092 0.000 1.031 419 S HN 0.613 nan 8.310 nan 0.000 0.487 420 L N 4.428 125.854 121.223 0.339 0.000 2.283 420 L HA 0.509 4.849 4.340 0.000 0.000 0.281 420 L C -0.769 176.247 176.870 0.243 0.000 1.033 420 L CA -0.276 54.767 54.840 0.338 0.000 0.848 420 L CB 0.384 42.722 42.059 0.466 0.000 1.226 420 L HN 0.499 nan 8.230 nan 0.000 0.429 421 I N 3.718 124.362 120.570 0.123 0.000 2.315 421 I HA 0.311 4.481 4.170 0.000 0.000 0.291 421 I C 0.081 176.187 176.117 -0.017 0.000 1.006 421 I CA -0.209 61.109 61.300 0.029 0.000 1.265 421 I CB 1.346 39.340 38.000 -0.010 0.000 1.387 421 I HN 0.514 nan 8.210 nan 0.000 0.475 422 M N 6.179 125.747 119.600 -0.053 0.000 2.157 422 M HA 0.360 4.840 4.480 0.000 0.000 0.354 422 M C -0.502 175.627 176.300 -0.285 0.000 1.170 422 M CA -0.259 54.897 55.300 -0.239 0.000 1.060 422 M CB 0.967 33.437 32.600 -0.217 0.000 1.615 422 M HN 0.480 nan 8.290 nan 0.000 0.460 423 E N 2.882 122.840 120.200 -0.403 0.000 2.166 423 E HA 0.550 4.900 4.350 0.000 0.000 0.275 423 E C -1.499 174.867 176.600 -0.390 0.000 0.941 423 E CA -0.338 55.919 56.400 -0.239 0.000 0.784 423 E CB 1.707 31.322 29.700 -0.142 0.000 1.115 423 E HN 0.403 nan 8.360 nan 0.000 0.399 424 F N 1.706 121.693 119.950 0.062 0.000 2.546 424 F HA 0.199 4.726 4.527 0.000 0.000 0.320 424 F C 0.608 176.504 175.800 0.160 0.000 1.076 424 F CA -1.124 56.960 58.000 0.139 0.000 0.928 424 F CB 1.263 40.386 39.000 0.205 0.000 1.189 424 F HN 0.422 nan 8.300 nan 0.000 0.465 425 D N 0.592 121.199 120.400 0.346 0.000 2.414 425 D HA 0.014 4.654 4.640 0.000 0.000 0.259 425 D C 1.023 177.416 176.300 0.155 0.000 1.269 425 D CA -0.398 53.714 54.000 0.187 0.000 1.028 425 D CB 0.300 41.210 40.800 0.183 0.000 1.093 425 D HN 0.574 nan 8.370 nan 0.000 0.545 426 Q N -0.616 119.071 119.800 -0.188 0.000 2.437 426 Q HA -0.096 4.244 4.340 0.000 0.000 0.210 426 Q C 0.608 176.404 176.000 -0.341 0.000 0.972 426 Q CA 1.074 56.661 55.803 -0.360 0.000 0.903 426 Q CB -0.497 27.855 28.738 -0.642 0.000 0.967 426 Q HN 0.539 nan 8.270 nan 0.000 0.486 427 F N 0.109 120.229 119.950 0.283 0.000 2.653 427 F HA 0.481 5.008 4.527 0.000 0.000 0.304 427 F C 1.345 177.328 175.800 0.305 0.000 1.092 427 F CA -0.111 58.039 58.000 0.249 0.000 1.279 427 F CB 0.612 39.718 39.000 0.177 0.000 1.044 427 F HN 0.188 nan 8.300 nan 0.000 0.564 428 G N 0.707 109.769 108.800 0.436 0.000 2.137 428 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 428 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 428 G C 0.020 175.317 174.900 0.663 0.000 1.002 428 G CA -0.434 44.900 45.100 0.390 0.000 0.702 428 G HN 0.393 nan 8.290 nan 0.000 0.515 429 Q N -0.613 119.599 119.800 0.688 0.000 2.257 429 Q HA 0.604 4.944 4.340 0.000 0.000 0.255 429 Q C 0.191 176.521 176.000 0.550 0.000 0.920 429 Q CA -1.033 55.202 55.803 0.720 0.000 0.927 429 Q CB 2.068 31.143 28.738 0.562 0.000 1.229 429 Q HN 0.272 nan 8.270 nan 0.000 0.433 430 L N 3.047 124.523 121.223 0.422 0.000 2.499 430 L HA 0.069 4.409 4.340 0.000 0.000 0.273 430 L C -0.457 176.379 176.870 -0.057 0.000 1.195 430 L CA 1.172 55.923 54.840 -0.148 0.000 0.882 430 L CB 0.232 42.043 42.059 -0.413 0.000 1.133 430 L HN 0.655 nan 8.230 nan 0.000 0.483 431 M N 2.582 122.085 119.600 -0.161 0.000 2.369 431 M HA 0.216 4.696 4.480 0.000 0.000 0.291 431 M C 1.415 177.647 176.300 -0.113 0.000 1.178 431 M CA -0.042 55.213 55.300 -0.074 0.000 0.996 431 M CB 1.433 33.997 32.600 -0.061 0.000 1.472 431 M HN 0.732 nan 8.290 nan 0.000 0.496 432 S N -1.871 113.784 115.700 -0.074 0.000 2.562 432 S HA -0.049 4.421 4.470 0.000 0.000 0.221 432 S C 1.240 175.756 174.600 -0.139 0.000 0.975 432 S CA 0.878 59.022 58.200 -0.093 0.000 0.918 432 S CB -0.818 62.346 63.200 -0.060 0.000 0.772 432 S HN 0.870 nan 8.310 nan 0.000 0.531 433 T N -1.644 112.831 114.554 -0.133 0.000 3.022 433 T HA 0.394 4.744 4.350 0.000 0.000 0.250 433 T C 1.064 175.677 174.700 -0.146 0.000 1.060 433 T CA 0.147 62.168 62.100 -0.132 0.000 1.013 433 T CB -0.135 68.678 68.868 -0.092 0.000 0.982 433 T HN 0.412 nan 8.240 nan 0.000 0.508 434 G N 1.129 109.833 108.800 -0.162 0.000 2.616 434 G HA2 0.313 4.273 3.960 0.000 0.000 0.268 434 G HA3 0.313 4.273 3.960 0.000 0.000 0.268 434 G C 0.376 175.204 174.900 -0.120 0.000 1.213 434 G CA -0.682 44.337 45.100 -0.136 0.000 0.926 434 G HN 0.265 nan 8.290 nan 0.000 0.523 435 N N -1.224 117.458 118.700 -0.029 0.000 2.309 435 N HA -0.021 4.719 4.740 0.000 0.000 0.182 435 N C 0.339 175.940 175.510 0.151 0.000 1.018 435 N CA 0.699 53.797 53.050 0.081 0.000 0.876 435 N CB 0.014 38.587 38.487 0.142 0.000 0.972 435 N HN 0.364 nan 8.380 nan 0.000 0.434 436 I N 0.964 121.562 120.570 0.048 0.000 2.389 436 I HA 0.286 4.456 4.170 0.000 0.000 0.288 436 I C -0.753 175.263 176.117 -0.167 0.000 0.999 436 I CA -0.855 60.446 61.300 0.001 0.000 1.129 436 I CB 1.375 39.374 38.000 -0.002 0.000 1.288 436 I HN 0.156 nan 8.210 nan 0.000 0.444 437 N N 1.908 120.522 118.700 -0.142 0.000 2.972 437 N HA 0.252 4.992 4.740 0.000 0.000 0.262 437 N C 0.276 175.710 175.510 -0.127 0.000 1.478 437 N CA -0.691 52.242 53.050 -0.195 0.000 0.841 437 N CB 0.912 39.290 38.487 -0.182 0.000 1.512 437 N HN 0.303 nan 8.380 nan 0.000 0.548 438 S N -2.267 113.378 115.700 -0.092 0.000 2.595 438 S HA -0.124 4.346 4.470 0.000 0.000 0.235 438 S C 1.272 175.903 174.600 0.051 0.000 0.974 438 S CA 0.989 59.196 58.200 0.011 0.000 0.942 438 S CB -1.425 61.801 63.200 0.043 0.000 0.766 438 S HN 0.807 nan 8.310 nan 0.000 0.536 439 T N -0.434 114.138 114.554 0.029 0.000 3.055 439 T HA 0.055 4.405 4.350 0.000 0.000 0.265 439 T C 0.944 175.701 174.700 0.095 0.000 1.111 439 T CA 0.733 62.870 62.100 0.062 0.000 1.118 439 T CB -0.761 68.142 68.868 0.059 0.000 0.909 439 T HN 0.612 nan 8.240 nan 0.000 0.501 440 T N -0.374 114.242 114.554 0.103 0.000 2.949 440 T HA 0.478 4.828 4.350 0.000 0.000 0.287 440 T C -0.197 174.592 174.700 0.148 0.000 1.034 440 T CA -0.761 61.406 62.100 0.112 0.000 1.018 440 T CB 1.117 70.047 68.868 0.103 0.000 1.135 440 T HN 0.034 nan 8.240 nan 0.000 0.532 441 T N 3.003 117.632 114.554 0.124 0.000 2.792 441 T HA 0.182 4.532 4.350 0.000 0.000 0.286 441 T C -0.814 174.026 174.700 0.233 0.000 0.970 441 T CA 0.005 62.182 62.100 0.129 0.000 1.187 441 T CB -0.619 68.274 68.868 0.042 0.000 0.915 441 T HN 0.559 nan 8.240 nan 0.000 0.529 442 W N 2.423 123.728 121.300 0.008 0.000 3.624 442 W HA 0.499 5.159 4.660 0.000 0.000 0.312 442 W C -0.419 176.113 176.519 0.023 0.000 1.203 442 W CA -0.619 56.726 57.345 -0.000 0.000 1.225 442 W CB 1.725 31.192 29.460 0.012 0.000 1.321 442 W HN 0.949 nan 8.180 nan 0.000 0.506 443 G N 2.514 110.912 108.800 -0.670 0.000 2.325 443 G HA2 0.145 4.105 3.960 0.000 0.000 0.295 443 G HA3 0.145 4.105 3.960 0.000 0.000 0.295 443 G C -1.749 172.827 174.900 -0.540 0.000 1.274 443 G CA -0.947 43.833 45.100 -0.534 0.000 0.857 443 G HN 0.458 nan 8.290 nan 0.000 0.499 444 E N 0.201 120.255 120.200 -0.243 0.000 2.331 444 E HA 0.400 4.750 4.350 0.000 0.000 0.272 444 E C -0.212 176.322 176.600 -0.110 0.000 1.036 444 E CA -0.455 55.827 56.400 -0.197 0.000 0.864 444 E CB 0.787 30.551 29.700 0.107 0.000 1.035 444 E HN 0.420 nan 8.360 nan 0.000 0.408 445 K N 5.720 125.911 120.400 -0.348 0.000 2.267 445 K HA 0.294 4.614 4.320 0.000 0.000 0.282 445 K C -2.416 174.036 176.600 -0.247 0.000 1.078 445 K CA -2.085 53.916 56.287 -0.477 0.000 0.903 445 K CB 0.859 32.573 32.500 -1.310 0.000 1.111 445 K HN 0.291 nan 8.250 nan 0.000 0.475 446 P HA -0.013 nan 4.420 nan 0.000 0.271 446 P C -1.134 176.153 177.300 -0.021 0.000 1.218 446 P CA -0.406 62.688 63.100 -0.011 0.000 0.780 446 P CB 0.385 32.107 31.700 0.036 0.000 0.901 447 W N 2.779 124.018 121.300 -0.103 0.000 2.322 447 W HA 0.361 5.021 4.660 0.000 0.000 0.328 447 W C 1.168 177.649 176.519 -0.064 0.000 1.395 447 W CA 2.057 59.344 57.345 -0.097 0.000 1.267 447 W CB -0.078 29.337 29.460 -0.076 0.000 1.259 447 W HN 0.797 nan 8.180 nan 0.000 0.560 448 G N 3.381 111.771 108.800 -0.684 0.000 2.176 448 G HA2 -0.302 3.658 3.960 0.000 0.000 0.232 448 G HA3 -0.302 3.658 3.960 0.000 0.000 0.232 448 G C -0.435 174.307 174.900 -0.263 0.000 0.986 448 G CA 0.219 44.981 45.100 -0.562 0.000 0.643 448 G HN 1.101 nan 8.290 nan 0.000 0.522 449 N N -1.680 116.910 118.700 -0.183 0.000 2.934 449 N HA 0.544 5.284 4.740 0.000 0.000 0.253 449 N C -0.270 175.235 175.510 -0.007 0.000 1.466 449 N CA -0.845 52.160 53.050 -0.074 0.000 0.858 449 N CB 0.237 38.716 38.487 -0.013 0.000 1.459 449 N HN -0.154 nan 8.380 nan 0.000 0.532 450 N N -0.853 117.914 118.700 0.113 0.000 2.273 450 N HA 0.117 4.857 4.740 0.000 0.000 0.231 450 N C -0.553 175.200 175.510 0.406 0.000 1.134 450 N CA 0.040 53.302 53.050 0.354 0.000 0.856 450 N CB 0.014 38.670 38.487 0.283 0.000 1.068 450 N HN 0.806 nan 8.380 nan 0.000 0.510 451 T N -2.022 112.690 114.554 0.263 0.000 2.828 451 T HA 0.398 4.748 4.350 0.000 0.000 0.290 451 T C 0.392 175.296 174.700 0.341 0.000 1.019 451 T CA -0.466 61.764 62.100 0.216 0.000 1.031 451 T CB 1.504 70.450 68.868 0.129 0.000 1.001 451 T HN -0.203 nan 8.240 nan 0.000 0.531 452 V N 2.957 123.002 119.914 0.217 0.000 2.350 452 V HA 0.321 4.441 4.120 0.000 0.000 0.285 452 V C -0.289 175.891 176.094 0.144 0.000 1.014 452 V CA -0.822 61.598 62.300 0.201 0.000 0.831 452 V CB 1.217 33.068 31.823 0.046 0.000 1.000 452 V HN 0.829 nan 8.190 nan 0.000 0.433 453 Q N 6.993 126.887 119.800 0.156 0.000 2.390 453 Q HA 0.309 4.649 4.340 0.000 0.000 0.249 453 Q C -1.778 174.387 176.000 0.275 0.000 0.996 453 Q CA -1.944 53.967 55.803 0.180 0.000 0.899 453 Q CB 2.059 30.901 28.738 0.173 0.000 1.216 453 Q HN 0.472 nan 8.270 nan 0.000 0.465 454 P HA -0.042 nan 4.420 nan 0.000 0.236 454 P C 0.244 177.765 177.300 0.369 0.000 1.177 454 P CA 0.232 63.545 63.100 0.355 0.000 0.773 454 P CB 0.583 32.422 31.700 0.231 0.000 0.878 455 R N 1.837 122.462 120.500 0.209 0.000 2.351 455 R HA 0.228 4.568 4.340 0.000 0.000 0.318 455 R C -2.144 173.987 176.300 -0.281 0.000 1.055 455 R CA -1.615 54.492 56.100 0.012 0.000 0.968 455 R CB -0.048 30.256 30.300 0.008 0.000 0.974 455 R HN 0.048 nan 8.270 nan 0.000 0.439 456 P HA 0.018 nan 4.420 nan 0.000 0.269 456 P C -1.041 175.653 177.300 -1.011 0.000 1.209 456 P CA -0.111 62.153 63.100 -1.392 0.000 0.776 456 P CB 1.284 32.547 31.700 -0.730 0.000 0.876 457 S N 0.030 114.899 115.700 -1.386 0.000 2.542 457 S HA 0.324 4.794 4.470 0.000 0.000 0.293 457 S C 1.094 175.430 174.600 -0.440 0.000 1.089 457 S CA -0.473 57.325 58.200 -0.670 0.000 0.961 457 S CB 0.390 63.297 63.200 -0.487 0.000 1.062 457 S HN 0.661 nan 8.310 nan 0.000 0.483 458 H N 1.648 120.630 119.070 -0.148 0.000 2.426 458 H HA -0.100 4.456 4.556 0.000 0.000 0.298 458 H C 1.816 177.199 175.328 0.090 0.000 1.107 458 H CA 2.342 58.389 56.048 -0.002 0.000 1.298 458 H CB -1.093 28.670 29.762 0.002 0.000 1.377 458 H HN 0.630 nan 8.280 nan 0.000 0.519 459 T N -3.052 111.270 114.554 -0.387 0.000 2.849 459 T HA -0.223 4.127 4.350 0.000 0.000 0.270 459 T C 1.426 176.244 174.700 0.197 0.000 1.066 459 T CA 0.998 63.045 62.100 -0.088 0.000 1.130 459 T CB -0.571 68.215 68.868 -0.137 0.000 0.864 459 T HN 0.458 nan 8.240 nan 0.000 0.481 460 W N 2.187 123.467 121.300 -0.034 0.000 2.331 460 W HA 0.089 4.749 4.660 0.000 0.000 0.291 460 W C 2.458 178.981 176.519 0.008 0.000 1.214 460 W CA 0.233 57.589 57.345 0.017 0.000 1.228 460 W CB -0.716 28.801 29.460 0.095 0.000 1.135 460 W HN 0.316 nan 8.180 nan 0.000 0.537 461 K N 0.304 120.863 120.400 0.264 0.000 2.211 461 K HA -0.163 4.157 4.320 0.000 0.000 0.204 461 K C 1.889 178.495 176.600 0.011 0.000 1.047 461 K CA 1.062 57.421 56.287 0.120 0.000 0.935 461 K CB -0.424 32.190 32.500 0.190 0.000 0.728 461 K HN 0.151 nan 8.250 nan 0.000 0.452 462 L N 0.081 121.337 121.223 0.055 0.000 2.191 462 L HA -0.215 4.125 4.340 0.000 0.000 0.212 462 L C 2.121 178.980 176.870 -0.018 0.000 1.103 462 L CA 0.634 55.488 54.840 0.024 0.000 0.769 462 L CB -0.276 41.805 42.059 0.037 0.000 0.908 462 L HN 0.307 nan 8.230 nan 0.000 0.438 463 C N -0.780 118.489 119.300 -0.051 0.000 2.562 463 C HA 0.137 4.597 4.460 0.000 0.000 0.266 463 C C 1.356 176.297 174.990 -0.083 0.000 1.382 463 C CA -0.588 58.385 59.018 -0.075 0.000 1.742 463 C CB -0.768 26.909 27.740 -0.105 0.000 1.812 463 C HN 0.287 nan 8.230 nan 0.000 0.559 464 M N 2.482 121.934 119.600 -0.246 0.000 2.241 464 M HA 0.256 4.736 4.480 0.000 0.000 0.335 464 M C -2.388 173.775 176.300 -0.230 0.000 1.122 464 M CA -2.777 52.191 55.300 -0.554 0.000 1.164 464 M CB -0.256 31.555 32.600 -1.316 0.000 1.459 464 M HN -0.136 nan 8.290 nan 0.000 0.461 465 P HA -0.004 nan 4.420 nan 0.000 0.271 465 P C -0.215 177.230 177.300 0.242 0.000 1.233 465 P CA -0.154 62.852 63.100 -0.157 0.000 0.764 465 P CB -0.067 31.192 31.700 -0.735 0.000 0.825 466 N N 3.786 122.706 118.700 0.367 0.000 2.142 466 N HA -0.149 4.591 4.740 0.000 0.000 0.282 466 N C 1.334 177.008 175.510 0.273 0.000 1.342 466 N CA 0.435 53.643 53.050 0.264 0.000 0.831 466 N CB 0.250 38.819 38.487 0.137 0.000 1.083 466 N HN 0.383 nan 8.380 nan 0.000 0.492 467 R N 3.015 123.674 120.500 0.265 0.000 2.120 467 R HA -0.140 4.200 4.340 0.000 0.000 0.234 467 R C 1.638 177.975 176.300 0.062 0.000 1.123 467 R CA 1.338 57.539 56.100 0.169 0.000 0.975 467 R CB 0.128 30.490 30.300 0.104 0.000 0.866 467 R HN 0.715 nan 8.270 nan 0.000 0.446 468 E N -0.501 119.714 120.200 0.026 0.000 2.086 468 E HA -0.089 4.262 4.350 0.000 0.000 0.190 468 E C 1.812 178.355 176.600 -0.096 0.000 0.975 468 E CA 0.664 57.048 56.400 -0.026 0.000 0.813 468 E CB 0.295 29.983 29.700 -0.019 0.000 0.768 468 E HN 0.105 nan 8.360 nan 0.000 0.457 469 V N 0.535 120.333 119.914 -0.193 0.000 2.295 469 V HA -0.222 3.898 4.120 0.000 0.000 0.246 469 V C 0.829 176.594 176.094 -0.548 0.000 1.049 469 V CA 1.501 63.537 62.300 -0.439 0.000 1.024 469 V CB -0.445 30.952 31.823 -0.711 0.000 0.648 469 V HN 0.310 nan 8.190 nan 0.000 0.447 470 Y N 0.384 120.690 120.300 0.010 0.000 2.845 470 Y HA 0.277 4.827 4.550 0.000 0.000 0.385 470 Y C 1.815 177.703 175.900 -0.020 0.000 1.133 470 Y CA -0.209 57.882 58.100 -0.014 0.000 1.660 470 Y CB -0.311 38.125 38.460 -0.040 0.000 1.683 470 Y HN 0.223 nan 8.280 nan 0.000 0.503 471 S N -1.746 113.977 115.700 0.039 0.000 2.461 471 S HA -0.009 4.462 4.470 0.000 0.000 0.228 471 S C 0.924 175.533 174.600 0.016 0.000 1.005 471 S CA 0.565 58.774 58.200 0.016 0.000 0.942 471 S CB -0.364 62.829 63.200 -0.011 0.000 0.776 471 S HN 0.420 nan 8.310 nan 0.000 0.514 472 T N -0.055 114.517 114.554 0.030 0.000 2.912 472 T HA 0.679 5.029 4.350 0.000 0.000 0.288 472 T C -3.382 171.348 174.700 0.049 0.000 1.030 472 T CA -2.439 59.676 62.100 0.025 0.000 1.020 472 T CB 1.248 70.124 68.868 0.014 0.000 1.056 472 T HN -0.107 nan 8.240 nan 0.000 0.480 473 P HA 0.434 nan 4.420 nan 0.000 0.266 473 P C -0.881 176.425 177.300 0.011 0.000 1.195 473 P CA -0.239 62.858 63.100 -0.004 0.000 0.768 473 P CB 0.260 31.938 31.700 -0.037 0.000 0.838 474 A N 2.091 124.902 122.820 -0.015 0.000 2.330 474 A HA 0.873 5.193 4.320 0.000 0.000 0.329 474 A C -0.776 176.750 177.584 -0.096 0.000 1.135 474 A CA -0.413 51.622 52.037 -0.003 0.000 0.817 474 A CB 1.458 20.514 19.000 0.093 0.000 1.269 474 A HN 0.568 nan 8.150 nan 0.000 0.469 475 A N -0.030 122.753 122.820 -0.062 0.000 2.556 475 A HA 0.831 5.151 4.320 0.000 0.000 0.294 475 A C -0.642 176.918 177.584 -0.040 0.000 1.091 475 A CA -0.464 51.515 52.037 -0.098 0.000 0.704 475 A CB 1.463 20.411 19.000 -0.087 0.000 1.300 475 A HN 0.932 nan 8.150 nan 0.000 0.406 476 T N 1.784 116.310 114.554 -0.046 0.000 2.965 476 T HA 0.443 4.793 4.350 0.000 0.000 0.306 476 T C -0.793 173.975 174.700 0.112 0.000 0.991 476 T CA 0.027 62.177 62.100 0.084 0.000 1.001 476 T CB 0.690 69.708 68.868 0.250 0.000 0.984 476 T HN 0.611 nan 8.240 nan 0.000 0.446 477 I N 3.077 123.698 120.570 0.085 0.000 2.331 477 I HA 0.580 4.750 4.170 0.000 0.000 0.292 477 I C -0.301 175.882 176.117 0.110 0.000 0.998 477 I CA 0.227 61.575 61.300 0.081 0.000 1.267 477 I CB 0.583 38.592 38.000 0.015 0.000 1.386 477 I HN 0.532 nan 8.210 nan 0.000 0.476 478 S N 6.405 122.188 115.700 0.137 0.000 2.632 478 S HA 0.509 4.979 4.470 0.000 0.000 0.289 478 S C -0.589 174.031 174.600 0.032 0.000 1.115 478 S CA -0.784 57.457 58.200 0.069 0.000 0.889 478 S CB 1.795 65.005 63.200 0.017 0.000 1.116 478 S HN 0.672 nan 8.310 nan 0.000 0.486 479 R N 0.095 120.597 120.500 0.003 0.000 2.623 479 R HA 0.228 4.568 4.340 0.000 0.000 0.271 479 R C -0.847 175.454 176.300 0.003 0.000 1.043 479 R CA 0.186 56.285 56.100 -0.003 0.000 1.083 479 R CB 0.110 30.405 30.300 -0.009 0.000 0.974 479 R HN 0.644 nan 8.270 nan 0.000 0.436 480 C N 5.241 124.546 119.300 0.009 0.000 2.653 480 C HA 0.493 4.953 4.460 0.000 0.000 0.291 480 C C 0.484 175.483 174.990 0.015 0.000 1.064 480 C CA -0.397 58.641 59.018 0.034 0.000 1.469 480 C CB -0.425 27.363 27.740 0.081 0.000 1.861 480 C HN 0.966 nan 8.230 nan 0.000 0.434 481 G N 4.971 113.774 108.800 0.005 0.000 2.398 481 G HA2 0.458 4.418 3.960 0.000 0.000 0.246 481 G HA3 0.458 4.418 3.960 0.000 0.000 0.246 481 G C -0.611 174.283 174.900 -0.011 0.000 1.289 481 G CA -0.110 44.990 45.100 -0.001 0.000 0.869 481 G HN 0.823 nan 8.290 nan 0.000 0.543 482 L N 1.836 123.059 121.223 -0.001 0.000 2.346 482 L HA 0.306 4.646 4.340 0.000 0.000 0.276 482 L C 0.276 177.151 176.870 0.007 0.000 1.006 482 L CA -0.806 54.029 54.840 -0.008 0.000 0.817 482 L CB 1.850 43.938 42.059 0.049 0.000 1.272 482 L HN 0.608 nan 8.230 nan 0.000 0.421 483 D N 1.182 121.579 120.400 -0.005 0.000 2.686 483 D HA -0.186 4.454 4.640 0.000 0.000 0.235 483 D C 1.069 177.370 176.300 0.003 0.000 1.160 483 D CA 0.958 54.961 54.000 0.005 0.000 0.645 483 D CB -0.180 40.636 40.800 0.026 0.000 1.039 483 D HN 0.612 nan 8.370 nan 0.000 0.423 484 S N -0.901 114.795 115.700 -0.006 0.000 2.383 484 S HA -0.051 4.419 4.470 0.000 0.000 0.227 484 S C 2.150 176.747 174.600 -0.005 0.000 1.026 484 S CA 0.888 59.085 58.200 -0.004 0.000 0.981 484 S CB 0.026 63.220 63.200 -0.009 0.000 0.818 484 S HN 0.534 nan 8.310 nan 0.000 0.472 485 I N 1.819 122.383 120.570 -0.009 0.000 2.127 485 I HA -0.247 3.923 4.170 0.000 0.000 0.241 485 I C 2.740 178.854 176.117 -0.004 0.000 1.075 485 I CA 1.286 62.580 61.300 -0.009 0.000 1.334 485 I CB -0.530 37.461 38.000 -0.014 0.000 1.040 485 I HN 0.272 nan 8.210 nan 0.000 0.405 486 A N 0.579 123.399 122.820 -0.001 0.000 1.902 486 A HA -0.147 4.173 4.320 0.000 0.000 0.217 486 A C 2.193 179.781 177.584 0.006 0.000 1.181 486 A CA 1.964 54.002 52.037 0.003 0.000 0.623 486 A CB -0.967 18.037 19.000 0.006 0.000 0.818 486 A HN 0.395 nan 8.150 nan 0.000 0.443 487 V N -3.054 116.865 119.914 0.009 0.000 3.646 487 V HA 0.176 4.296 4.120 0.000 0.000 0.277 487 V C 0.501 176.600 176.094 0.008 0.000 1.274 487 V CA 0.929 63.236 62.300 0.012 0.000 1.164 487 V CB -0.931 30.903 31.823 0.018 0.000 0.926 487 V HN 0.520 nan 8.190 nan 0.000 0.442 488 D N 1.444 121.847 120.400 0.004 0.000 2.701 488 D HA -0.132 4.508 4.640 0.000 0.000 0.235 488 D C 1.269 177.570 176.300 0.002 0.000 1.155 488 D CA 1.528 55.529 54.000 0.002 0.000 0.649 488 D CB -1.435 39.366 40.800 0.002 0.000 1.050 488 D HN 1.531 nan 8.370 nan 0.000 0.425 489 G N -1.387 107.414 108.800 0.003 0.000 2.221 489 G HA2 -0.064 3.896 3.960 0.000 0.000 0.265 489 G HA3 -0.064 3.896 3.960 0.000 0.000 0.265 489 G C 0.512 175.416 174.900 0.006 0.000 1.041 489 G CA 0.580 45.682 45.100 0.002 0.000 0.807 489 G HN 1.414 nan 8.290 nan 0.000 0.502 490 A N 0.102 122.928 122.820 0.009 0.000 2.548 490 A HA 0.573 4.893 4.320 0.000 0.000 0.247 490 A C 0.083 177.675 177.584 0.013 0.000 1.067 490 A CA 0.041 52.085 52.037 0.012 0.000 0.757 490 A CB 0.392 19.401 19.000 0.016 0.000 0.996 490 A HN 0.184 nan 8.150 nan 0.000 0.504 491 P HA -0.164 nan 4.420 nan 0.000 0.217 491 P C 1.268 178.578 177.300 0.016 0.000 1.148 491 P CA 1.907 65.014 63.100 0.012 0.000 0.828 491 P CB 0.095 31.802 31.700 0.011 0.000 0.783 492 S N -1.907 113.805 115.700 0.021 0.000 2.710 492 S HA 0.138 4.608 4.470 0.000 0.000 0.224 492 S C 1.160 175.782 174.600 0.037 0.000 0.948 492 S CA -0.146 58.071 58.200 0.028 0.000 0.949 492 S CB -0.542 62.676 63.200 0.029 0.000 0.778 492 S HN -0.023 nan 8.310 nan 0.000 0.498 493 R N 0.925 121.445 120.500 0.033 0.000 2.613 493 R HA 0.416 4.756 4.340 0.000 0.000 0.361 493 R C -0.593 175.730 176.300 0.037 0.000 1.072 493 R CA -0.056 56.070 56.100 0.043 0.000 1.089 493 R CB 0.475 30.797 30.300 0.037 0.000 1.343 493 R HN 0.271 nan 8.270 nan 0.000 0.571 494 S N 1.114 116.830 115.700 0.025 0.000 2.503 494 S HA 0.602 5.072 4.470 0.000 0.000 0.301 494 S C 0.378 174.972 174.600 -0.010 0.000 1.087 494 S CA -0.732 57.474 58.200 0.009 0.000 1.042 494 S CB 1.844 65.045 63.200 0.003 0.000 1.043 494 S HN 0.299 nan 8.310 nan 0.000 0.489 495 I N -0.539 120.004 120.570 -0.045 0.000 3.709 495 I HA 0.729 4.899 4.170 0.000 0.000 0.274 495 I C -0.991 175.072 176.117 -0.091 0.000 1.240 495 I CA -0.967 60.251 61.300 -0.136 0.000 1.076 495 I CB 1.038 38.808 38.000 -0.384 0.000 1.389 495 I HN 0.266 nan 8.210 nan 0.000 0.529 496 D N 0.637 120.961 120.400 -0.126 0.000 2.269 496 D HA 0.413 5.053 4.640 0.000 0.000 0.244 496 D C -1.503 174.737 176.300 -0.100 0.000 0.992 496 D CA -0.093 53.863 54.000 -0.073 0.000 0.894 496 D CB 2.206 42.970 40.800 -0.060 0.000 1.248 496 D HN 0.624 nan 8.370 nan 0.000 0.468 497 C N 2.618 121.878 119.300 -0.066 0.000 2.364 497 C HA 0.625 5.085 4.460 0.000 0.000 0.324 497 C C -0.433 174.529 174.990 -0.046 0.000 1.234 497 C CA -0.662 58.237 59.018 -0.198 0.000 1.417 497 C CB -0.260 27.398 27.740 -0.137 0.000 2.101 497 C HN 0.627 nan 8.230 nan 0.000 0.466 498 M N 6.377 125.859 119.600 -0.196 0.000 2.149 498 M HA 0.512 4.992 4.480 0.000 0.000 0.342 498 M C -0.996 175.072 176.300 -0.387 0.000 1.068 498 M CA -0.656 54.536 55.300 -0.179 0.000 0.991 498 M CB 1.054 33.563 32.600 -0.151 0.000 1.596 498 M HN 0.758 nan 8.290 nan 0.000 0.439 499 L N 7.250 128.084 121.223 -0.648 0.000 2.313 499 L HA 0.511 4.851 4.340 0.000 0.000 0.282 499 L C -1.236 175.312 176.870 -0.537 0.000 1.092 499 L CA 0.238 54.545 54.840 -0.889 0.000 0.831 499 L CB 0.489 41.638 42.059 -1.517 0.000 1.159 499 L HN 0.650 nan 8.230 nan 0.000 0.442 500 I N 6.258 126.552 120.570 -0.459 0.000 2.377 500 I HA 0.364 4.534 4.170 0.000 0.000 0.293 500 I C -0.474 175.428 176.117 -0.359 0.000 0.987 500 I CA -0.493 60.613 61.300 -0.324 0.000 1.185 500 I CB 1.474 39.339 38.000 -0.226 0.000 1.341 500 I HN 0.474 nan 8.210 nan 0.000 0.455 501 I N 6.462 126.824 120.570 -0.347 0.000 2.330 501 I HA 0.297 4.467 4.170 0.000 0.000 0.289 501 I C 0.030 175.986 176.117 -0.268 0.000 1.001 501 I CA -0.264 60.779 61.300 -0.428 0.000 1.193 501 I CB 0.765 38.344 38.000 -0.701 0.000 1.345 501 I HN 0.622 nan 8.210 nan 0.000 0.461 502 N N 3.182 121.766 118.700 -0.194 0.000 2.747 502 N HA -0.209 4.531 4.740 0.000 0.000 0.249 502 N C 0.040 175.508 175.510 -0.070 0.000 1.107 502 N CA 0.691 53.690 53.050 -0.086 0.000 0.707 502 N CB -1.030 37.442 38.487 -0.026 0.000 1.054 502 N HN 0.620 nan 8.380 nan 0.000 0.555 503 K N 1.358 121.706 120.400 -0.088 0.000 2.436 503 K HA 0.144 4.464 4.320 0.000 0.000 0.282 503 K C -2.245 174.322 176.600 -0.055 0.000 1.044 503 K CA -0.982 55.264 56.287 -0.067 0.000 1.028 503 K CB 0.538 32.992 32.500 -0.076 0.000 0.919 503 K HN -0.091 nan 8.250 nan 0.000 0.474 504 P HA -0.018 nan 4.420 nan 0.000 0.265 504 P C -1.470 175.805 177.300 -0.041 0.000 1.187 504 P CA 0.273 63.346 63.100 -0.045 0.000 0.766 504 P CB 0.574 32.250 31.700 -0.040 0.000 0.820 505 K N 2.424 122.799 120.400 -0.041 0.000 2.606 505 K HA 0.515 4.835 4.320 0.000 0.000 0.259 505 K C 0.382 176.958 176.600 -0.039 0.000 1.001 505 K CA 0.287 56.551 56.287 -0.038 0.000 0.881 505 K CB 0.717 33.193 32.500 -0.040 0.000 1.288 505 K HN 0.585 nan 8.250 nan 0.000 0.452 506 G N 1.772 110.551 108.800 -0.036 0.000 2.634 506 G HA2 -0.335 3.625 3.960 0.000 0.000 0.309 506 G HA3 -0.335 3.625 3.960 0.000 0.000 0.309 506 G C 0.404 175.282 174.900 -0.036 0.000 1.265 506 G CA 0.628 45.707 45.100 -0.035 0.000 0.998 506 G HN 1.420 nan 8.290 nan 0.000 0.551 507 V N -1.765 118.129 119.914 -0.034 0.000 3.099 507 V HA 0.769 4.889 4.120 0.000 0.000 0.356 507 V C 1.115 177.184 176.094 -0.041 0.000 1.364 507 V CA 0.674 62.953 62.300 -0.036 0.000 1.229 507 V CB -0.244 31.563 31.823 -0.026 0.000 1.227 507 V HN 2.121 nan 8.190 nan 0.000 0.493 508 A N 0.489 123.285 122.820 -0.040 0.000 2.425 508 A HA 0.524 4.844 4.320 0.000 0.000 0.249 508 A C 1.263 178.800 177.584 -0.077 0.000 1.084 508 A CA 0.712 52.731 52.037 -0.029 0.000 0.781 508 A CB 0.462 19.455 19.000 -0.012 0.000 1.019 508 A HN 0.489 nan 8.150 nan 0.000 0.490 509 T N 0.843 115.331 114.554 -0.111 0.000 2.939 509 T HA 0.139 4.489 4.350 0.000 0.000 0.254 509 T C -0.248 174.163 174.700 -0.480 0.000 1.041 509 T CA 1.424 63.316 62.100 -0.347 0.000 1.142 509 T CB -0.235 68.336 68.868 -0.495 0.000 0.874 509 T HN 0.577 nan 8.240 nan 0.000 0.452 510 Y N 1.200 121.534 120.300 0.056 0.000 2.485 510 Y HA 0.564 5.114 4.550 0.000 0.000 0.345 510 Y C 0.228 176.200 175.900 0.118 0.000 0.998 510 Y CA -1.443 56.688 58.100 0.050 0.000 1.059 510 Y CB 1.765 40.239 38.460 0.022 0.000 1.234 510 Y HN -0.071 nan 8.280 nan 0.000 0.461 511 T N 0.382 115.046 114.554 0.184 0.000 2.912 511 T HA 0.776 5.126 4.350 0.000 0.000 0.299 511 T C -1.414 173.279 174.700 -0.010 0.000 1.052 511 T CA -0.823 61.340 62.100 0.105 0.000 0.996 511 T CB 0.979 69.844 68.868 -0.005 0.000 1.070 511 T HN 0.550 nan 8.240 nan 0.000 0.465 512 L N 2.557 123.782 121.223 0.002 0.000 2.349 512 L HA 0.595 4.935 4.340 0.000 0.000 0.278 512 L C -0.269 176.428 176.870 -0.289 0.000 0.996 512 L CA -0.758 53.957 54.840 -0.209 0.000 0.825 512 L CB 2.290 44.264 42.059 -0.143 0.000 1.243 512 L HN 0.812 nan 8.230 nan 0.000 0.412 513 T N 2.601 116.907 114.554 -0.413 0.000 2.792 513 T HA 0.513 4.863 4.350 0.000 0.000 0.280 513 T C -0.537 173.825 174.700 -0.564 0.000 0.990 513 T CA -0.300 61.599 62.100 -0.335 0.000 0.960 513 T CB 0.694 69.436 68.868 -0.210 0.000 0.939 513 T HN 0.077 nan 8.240 nan 0.000 0.439 514 F N 2.823 122.682 119.950 -0.151 0.000 2.350 514 F HA 0.451 4.978 4.527 0.000 0.000 0.365 514 F C 0.898 176.426 175.800 -0.454 0.000 1.122 514 F CA -0.936 56.853 58.000 -0.351 0.000 1.139 514 F CB 0.653 39.506 39.000 -0.245 0.000 1.220 514 F HN 0.248 nan 8.300 nan 0.000 0.499 515 R N 3.879 124.136 120.500 -0.405 0.000 2.295 515 R HA 0.520 4.860 4.340 0.000 0.000 0.324 515 R C -1.559 174.418 176.300 -0.537 0.000 0.968 515 R CA -0.492 55.409 56.100 -0.332 0.000 0.837 515 R CB 0.569 30.753 30.300 -0.194 0.000 1.133 515 R HN 0.407 nan 8.270 nan 0.000 0.450 516 F N 5.718 125.437 119.950 -0.385 0.000 2.415 516 F HA 0.445 4.972 4.527 0.000 0.000 0.348 516 F C -0.129 175.554 175.800 -0.196 0.000 1.119 516 F CA -0.506 57.273 58.000 -0.369 0.000 1.069 516 F CB 1.111 39.774 39.000 -0.562 0.000 1.124 516 F HN 0.210 nan 8.300 nan 0.000 0.472 517 L N 2.491 123.648 121.223 -0.110 0.000 2.409 517 L HA 0.458 4.798 4.340 0.000 0.000 0.255 517 L C -0.518 176.277 176.870 -0.125 0.000 1.027 517 L CA -1.265 53.558 54.840 -0.029 0.000 0.834 517 L CB 1.828 43.862 42.059 -0.041 0.000 1.426 517 L HN 0.526 nan 8.230 nan 0.000 0.411 518 N N 0.826 119.545 118.700 0.032 0.000 2.727 518 N HA -0.225 4.515 4.740 0.000 0.000 0.251 518 N C 0.309 175.824 175.510 0.008 0.000 1.040 518 N CA 0.758 53.826 53.050 0.030 0.000 0.712 518 N CB -1.249 37.231 38.487 -0.011 0.000 0.912 518 N HN 0.539 nan 8.380 nan 0.000 0.545 519 F N 1.089 121.090 119.950 0.084 0.000 2.365 519 F HA -0.088 4.440 4.527 0.000 0.000 0.300 519 F C 2.137 177.980 175.800 0.072 0.000 1.090 519 F CA 1.117 59.175 58.000 0.098 0.000 1.408 519 F CB -0.080 38.982 39.000 0.103 0.000 1.060 519 F HN 0.276 nan 8.300 nan 0.000 0.534 520 N N 0.683 119.516 118.700 0.221 0.000 2.635 520 N HA -0.157 4.584 4.740 0.000 0.000 0.191 520 N C 1.295 176.859 175.510 0.091 0.000 1.155 520 N CA 0.722 53.852 53.050 0.133 0.000 0.927 520 N CB -0.612 37.937 38.487 0.103 0.000 0.976 520 N HN 0.237 nan 8.380 nan 0.000 0.448 521 R N -0.126 120.421 120.500 0.078 0.000 2.240 521 R HA 0.214 4.554 4.340 0.000 0.000 0.203 521 R C 0.331 176.667 176.300 0.059 0.000 1.011 521 R CA -0.076 56.054 56.100 0.051 0.000 1.007 521 R CB -0.010 30.306 30.300 0.027 0.000 0.911 521 R HN 0.304 nan 8.270 nan 0.000 0.468 522 L N 1.355 122.631 121.223 0.088 0.000 2.456 522 L HA -0.012 4.328 4.340 0.000 0.000 0.272 522 L C 1.702 178.617 176.870 0.074 0.000 1.189 522 L CA -0.070 54.826 54.840 0.093 0.000 0.846 522 L CB 1.101 43.247 42.059 0.144 0.000 1.111 522 L HN 0.105 nan 8.230 nan 0.000 0.475 523 S N 0.413 116.149 115.700 0.060 0.000 2.489 523 S HA 0.210 4.680 4.470 0.000 0.000 0.228 523 S C 0.709 175.338 174.600 0.048 0.000 0.995 523 S CA 0.238 58.466 58.200 0.047 0.000 0.934 523 S CB 0.101 63.323 63.200 0.038 0.000 0.771 523 S HN 0.932 nan 8.310 nan 0.000 0.522 524 G N -0.428 108.408 108.800 0.059 0.000 2.341 524 G HA2 0.465 4.425 3.960 0.000 0.000 0.299 524 G HA3 0.465 4.425 3.960 0.000 0.000 0.299 524 G C -0.358 174.583 174.900 0.067 0.000 1.274 524 G CA -0.501 44.631 45.100 0.054 0.000 0.853 524 G HN 0.552 nan 8.290 nan 0.000 0.493 525 G N -0.122 108.709 108.800 0.051 0.000 2.150 525 G HA2 0.456 4.416 3.960 0.000 0.000 0.250 525 G HA3 0.456 4.416 3.960 0.000 0.000 0.250 525 G C -0.060 174.884 174.900 0.073 0.000 1.179 525 G CA 1.130 46.262 45.100 0.054 0.000 0.934 525 G HN 0.774 nan 8.290 nan 0.000 0.453 526 T N 3.029 117.648 114.554 0.108 0.000 2.881 526 T HA 0.306 4.656 4.350 0.000 0.000 0.290 526 T C -0.043 174.750 174.700 0.155 0.000 1.000 526 T CA -0.598 61.577 62.100 0.124 0.000 0.978 526 T CB 1.906 70.864 68.868 0.150 0.000 0.997 526 T HN 0.474 nan 8.240 nan 0.000 0.443 527 L N 3.145 124.441 121.223 0.122 0.000 2.540 527 L HA 0.261 4.601 4.340 0.000 0.000 0.276 527 L C -0.158 176.835 176.870 0.204 0.000 1.212 527 L CA 0.076 54.999 54.840 0.138 0.000 0.893 527 L CB -0.180 41.929 42.059 0.083 0.000 1.138 527 L HN 0.675 nan 8.230 nan 0.000 0.491 528 F N 5.997 126.006 119.950 0.098 0.000 2.626 528 F HA 0.258 4.786 4.527 0.000 0.000 0.353 528 F C 0.342 176.208 175.800 0.111 0.000 1.230 528 F CA -0.251 57.828 58.000 0.131 0.000 1.298 528 F CB -0.431 38.668 39.000 0.165 0.000 1.670 528 F HN 0.448 nan 8.300 nan 0.000 0.633 529 K N 3.728 124.058 120.400 -0.117 0.000 2.527 529 K HA 0.216 4.536 4.320 0.000 0.000 0.240 529 K C -0.018 176.479 176.600 -0.172 0.000 0.989 529 K CA -0.433 55.785 56.287 -0.116 0.000 0.985 529 K CB 0.558 33.041 32.500 -0.028 0.000 1.221 529 K HN 0.489 nan 8.250 nan 0.000 0.458 530 T N 0.485 114.894 114.554 -0.242 0.000 2.868 530 T HA 0.139 4.489 4.350 0.000 0.000 0.292 530 T C 0.347 175.022 174.700 -0.041 0.000 1.028 530 T CA -0.593 61.423 62.100 -0.140 0.000 1.059 530 T CB 0.775 69.639 68.868 -0.007 0.000 0.991 530 T HN 0.368 nan 8.240 nan 0.000 0.531 531 D N 0.676 121.069 120.400 -0.012 0.000 2.346 531 D HA 0.148 4.788 4.640 0.000 0.000 0.236 531 D C 0.073 176.381 176.300 0.014 0.000 1.259 531 D CA -0.351 53.646 54.000 -0.005 0.000 0.898 531 D CB 0.329 41.126 40.800 -0.004 0.000 1.178 531 D HN 0.441 nan 8.370 nan 0.000 0.457 532 V N 1.945 121.854 119.914 -0.008 0.000 2.470 532 V HA 0.104 4.224 4.120 0.000 0.000 0.276 532 V C 0.393 176.489 176.094 0.004 0.000 1.040 532 V CA -0.074 62.227 62.300 0.001 0.000 1.008 532 V CB -0.091 31.719 31.823 -0.021 0.000 0.990 532 V HN 0.207 nan 8.190 nan 0.000 0.477 533 L N 4.953 126.199 121.223 0.039 0.000 2.325 533 L HA 0.681 5.021 4.340 0.000 0.000 0.278 533 L C 0.112 176.923 176.870 -0.098 0.000 1.023 533 L CA -0.265 54.547 54.840 -0.047 0.000 0.811 533 L CB 1.998 44.111 42.059 0.090 0.000 1.249 533 L HN 0.526 nan 8.230 nan 0.000 0.431 534 T N 1.854 116.209 114.554 -0.332 0.000 2.881 534 T HA 0.690 5.040 4.350 0.000 0.000 0.290 534 T C -0.909 173.499 174.700 -0.488 0.000 1.000 534 T CA -0.393 61.570 62.100 -0.228 0.000 0.978 534 T CB 1.103 69.907 68.868 -0.107 0.000 0.997 534 T HN 0.149 nan 8.240 nan 0.000 0.443 535 F N 0.584 120.600 119.950 0.110 0.000 2.620 535 F HA 0.766 5.293 4.527 0.000 0.000 0.320 535 F C 0.444 176.268 175.800 0.040 0.000 1.069 535 F CA -0.830 57.223 58.000 0.089 0.000 0.953 535 F CB 2.452 41.526 39.000 0.122 0.000 1.322 535 F HN 0.349 nan 8.300 nan 0.000 0.479 536 T N 0.719 115.419 114.554 0.242 0.000 2.916 536 T HA 0.634 4.984 4.350 0.000 0.000 0.305 536 T C -1.775 173.013 174.700 0.147 0.000 1.119 536 T CA -0.787 61.356 62.100 0.072 0.000 1.008 536 T CB 1.875 70.775 68.868 0.054 0.000 1.129 536 T HN 0.555 nan 8.240 nan 0.000 0.480 537 Y N -1.278 119.069 120.300 0.078 0.000 2.670 537 Y HA 0.763 5.313 4.550 0.000 0.000 0.334 537 Y C -1.188 174.819 175.900 0.178 0.000 1.185 537 Y CA -1.668 56.499 58.100 0.112 0.000 1.053 537 Y CB 0.192 38.576 38.460 -0.127 0.000 1.298 537 Y HN 0.353 nan 8.280 nan 0.000 0.459 538 V N 2.643 122.918 119.914 0.603 0.000 2.508 538 V HA 0.484 4.604 4.120 0.000 0.000 0.281 538 V C 0.966 177.311 176.094 0.419 0.000 1.041 538 V CA 0.231 62.747 62.300 0.360 0.000 1.016 538 V CB 0.446 32.388 31.823 0.199 0.000 0.984 538 V HN 1.044 nan 8.190 nan 0.000 0.478 539 G N 3.177 112.099 108.800 0.204 0.000 2.527 539 G HA2 0.336 4.296 3.960 0.000 0.000 0.248 539 G HA3 0.336 4.296 3.960 0.000 0.000 0.248 539 G C -0.126 174.855 174.900 0.135 0.000 1.231 539 G CA -0.198 44.999 45.100 0.162 0.000 0.838 539 G HN 0.771 nan 8.290 nan 0.000 0.570 540 E N 0.371 120.626 120.200 0.091 0.000 2.390 540 E HA 0.070 4.420 4.350 0.000 0.000 0.261 540 E C 0.303 176.946 176.600 0.072 0.000 1.076 540 E CA -0.391 56.056 56.400 0.078 0.000 0.905 540 E CB 0.397 30.104 29.700 0.011 0.000 0.984 540 E HN 0.397 nan 8.360 nan 0.000 0.427 541 N N 3.004 121.753 118.700 0.082 0.000 2.529 541 N HA 0.045 4.785 4.740 0.000 0.000 0.278 541 N C -0.092 175.473 175.510 0.092 0.000 1.146 541 N CA -0.434 52.661 53.050 0.075 0.000 0.980 541 N CB 1.016 39.542 38.487 0.064 0.000 1.124 541 N HN 0.493 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.856 119.800 0.094 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.877 55.803 0.123 0.000 1.022 542 Q CB 0.000 28.815 28.738 0.128 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481