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_F DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.575 177.584 -0.015 0.000 1.274 361 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 361 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 362 P HA 0.624 nan 4.420 nan 0.000 0.274 362 P C -0.833 176.450 177.300 -0.028 0.000 1.237 362 P CA -0.176 62.907 63.100 -0.028 0.000 0.793 362 P CB 1.083 32.766 31.700 -0.029 0.000 0.977 363 I N -0.110 120.434 120.570 -0.043 0.000 2.743 363 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 363 I C -1.607 174.438 176.117 -0.119 0.000 1.343 363 I CA -0.257 61.008 61.300 -0.059 0.000 1.038 363 I CB 2.450 40.437 38.000 -0.020 0.000 1.311 363 I HN 0.278 nan 8.210 nan 0.000 0.426 364 T N 7.783 122.225 114.554 -0.187 0.000 2.824 364 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 364 T C -0.451 174.010 174.700 -0.398 0.000 0.993 364 T CA -0.399 61.534 62.100 -0.278 0.000 0.967 364 T CB 1.527 70.179 68.868 -0.360 0.000 0.960 364 T HN 0.362 nan 8.240 nan 0.000 0.441 365 L N 4.601 125.577 121.223 -0.412 0.000 2.329 365 L HA 0.810 5.150 4.340 -0.000 0.000 0.279 365 L C -0.776 175.704 176.870 -0.650 0.000 1.014 365 L CA -0.880 53.564 54.840 -0.661 0.000 0.814 365 L CB 1.441 43.136 42.059 -0.607 0.000 1.257 365 L HN 0.707 nan 8.230 nan 0.000 0.424 366 W N 1.403 121.940 121.300 -1.271 0.000 2.959 366 W HA 0.336 4.996 4.660 -0.000 0.000 0.358 366 W C 0.040 176.079 176.519 -0.800 0.000 1.228 366 W CA -0.728 56.038 57.345 -0.964 0.000 1.183 366 W CB 0.611 29.761 29.460 -0.517 0.000 1.467 366 W HN 0.464 nan 8.180 nan 0.000 0.578 367 T N -0.322 113.948 114.554 -0.473 0.000 3.100 367 T HA 0.441 4.791 4.350 -0.000 0.000 0.253 367 T C 1.020 175.306 174.700 -0.690 0.000 1.118 367 T CA 0.893 62.806 62.100 -0.312 0.000 1.058 367 T CB -0.662 68.112 68.868 -0.157 0.000 0.953 367 T HN 1.961 nan 8.240 nan 0.000 0.515 368 G N 2.432 110.237 108.800 -1.658 0.000 2.814 368 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.677 368 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.677 368 G C -3.047 171.270 174.900 -0.971 0.000 1.429 368 G CA -0.653 43.403 45.100 -1.740 0.000 0.868 368 G HN 0.436 nan 8.290 nan 0.000 0.553 369 P HA 0.458 nan 4.420 nan 0.000 0.276 369 P C 0.748 177.956 177.300 -0.153 0.000 1.244 369 P CA 1.348 64.314 63.100 -0.223 0.000 0.801 369 P CB 0.880 32.506 31.700 -0.124 0.000 1.006 370 G N 1.508 110.249 108.800 -0.098 0.000 2.359 370 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.298 370 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.298 370 G C -2.000 172.862 174.900 -0.063 0.000 1.030 370 G CA -0.567 44.488 45.100 -0.074 0.000 1.149 370 G HN 0.547 nan 8.290 nan 0.000 0.512 371 P HA 0.305 nan 4.420 nan 0.000 0.269 371 P C 0.647 177.930 177.300 -0.029 0.000 1.215 371 P CA -0.007 63.072 63.100 -0.035 0.000 0.780 371 P CB 0.851 32.554 31.700 0.005 0.000 0.898 372 S N 1.341 117.026 115.700 -0.024 0.000 2.589 372 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 372 S C 0.860 175.445 174.600 -0.025 0.000 1.342 372 S CA -0.561 57.628 58.200 -0.019 0.000 1.005 372 S CB -0.052 63.146 63.200 -0.004 0.000 0.909 372 S HN 0.323 nan 8.310 nan 0.000 0.555 373 I N 3.069 123.613 120.570 -0.045 0.000 2.576 373 I HA 0.002 4.172 4.170 -0.000 0.000 0.288 373 I C 0.678 176.728 176.117 -0.111 0.000 1.126 373 I CA -0.055 61.197 61.300 -0.079 0.000 1.362 373 I CB -0.345 37.589 38.000 -0.110 0.000 1.419 373 I HN 0.631 nan 8.210 nan 0.000 0.533 374 N N 3.891 122.548 118.700 -0.072 0.000 2.143 374 N HA 0.108 4.848 4.740 -0.000 0.000 0.229 374 N C 0.129 175.662 175.510 0.038 0.000 1.294 374 N CA -0.281 52.763 53.050 -0.010 0.000 0.883 374 N CB 0.681 39.198 38.487 0.051 0.000 1.148 374 N HN 0.433 nan 8.380 nan 0.000 0.511 375 G N 0.415 109.196 108.800 -0.032 0.000 2.415 375 G HA2 0.524 4.483 3.960 -0.000 0.000 0.317 375 G HA3 0.524 4.483 3.960 -0.000 0.000 0.317 375 G C -1.263 173.567 174.900 -0.116 0.000 1.152 375 G CA -0.490 44.633 45.100 0.039 0.000 0.956 375 G HN 0.107 nan 8.290 nan 0.000 0.458 376 F N 2.049 121.960 119.950 -0.065 0.000 2.420 376 F HA 0.479 5.006 4.527 -0.000 0.000 0.352 376 F C 0.692 176.398 175.800 -0.156 0.000 1.108 376 F CA -0.233 57.704 58.000 -0.105 0.000 1.162 376 F CB 1.491 40.451 39.000 -0.066 0.000 1.118 376 F HN 0.156 nan 8.300 nan 0.000 0.510 377 I N 4.308 124.804 120.570 -0.122 0.000 2.447 377 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 377 I C -0.598 175.469 176.117 -0.083 0.000 1.023 377 I CA -0.907 60.272 61.300 -0.202 0.000 1.083 377 I CB 1.453 39.092 38.000 -0.602 0.000 1.245 377 I HN 0.586 nan 8.210 nan 0.000 0.434 378 N N 5.087 123.781 118.700 -0.010 0.000 2.725 378 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 378 N C -0.354 175.190 175.510 0.057 0.000 1.031 378 N CA 1.187 54.247 53.050 0.018 0.000 0.720 378 N CB -0.969 37.522 38.487 0.007 0.000 0.930 378 N HN 0.801 nan 8.380 nan 0.000 0.543 379 D N -3.196 117.278 120.400 0.122 0.000 3.059 379 D HA -0.157 4.483 4.640 -0.000 0.000 0.220 379 D C -0.510 175.968 176.300 0.297 0.000 1.169 379 D CA 1.723 55.841 54.000 0.197 0.000 0.902 379 D CB -1.606 39.240 40.800 0.076 0.000 1.116 379 D HN 0.519 nan 8.370 nan 0.000 0.417 380 T N 0.752 115.419 114.554 0.188 0.000 2.848 380 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 380 T C -2.657 171.814 174.700 -0.382 0.000 0.995 380 T CA -1.328 60.760 62.100 -0.021 0.000 0.970 380 T CB 3.094 71.931 68.868 -0.052 0.000 0.976 380 T HN -0.188 nan 8.240 nan 0.000 0.441 381 P HA 0.208 nan 4.420 nan 0.000 0.275 381 P C 0.612 177.639 177.300 -0.456 0.000 1.276 381 P CA -0.283 62.223 63.100 -0.990 0.000 0.782 381 P CB 0.712 31.771 31.700 -1.068 0.000 0.851 382 V N 1.536 121.214 119.914 -0.392 0.000 3.485 382 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 382 V C 0.470 176.449 176.094 -0.192 0.000 1.495 382 V CA 0.200 62.341 62.300 -0.266 0.000 1.018 382 V CB 0.126 31.751 31.823 -0.331 0.000 0.818 382 V HN 0.144 nan 8.190 nan 0.000 0.436 383 I N 1.897 122.355 120.570 -0.187 0.000 2.404 383 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 383 I C 0.059 176.192 176.117 0.027 0.000 0.992 383 I CA -0.567 60.727 61.300 -0.009 0.000 1.149 383 I CB 1.519 39.562 38.000 0.070 0.000 1.315 383 I HN 0.201 nan 8.210 nan 0.000 0.446 384 R N 5.238 125.774 120.500 0.061 0.000 2.230 384 R HA 0.457 4.797 4.340 -0.000 0.000 0.337 384 R C -1.259 175.063 176.300 0.037 0.000 1.063 384 R CA -0.260 55.857 56.100 0.029 0.000 0.935 384 R CB 0.418 30.722 30.300 0.007 0.000 1.121 384 R HN 0.706 nan 8.270 nan 0.000 0.486 385 C N 5.627 124.942 119.300 0.025 0.000 2.255 385 C HA 0.319 4.779 4.460 -0.000 0.000 0.326 385 C C -0.141 174.753 174.990 -0.159 0.000 1.258 385 C CA -1.076 57.869 59.018 -0.121 0.000 1.676 385 C CB -0.500 27.267 27.740 0.046 0.000 2.314 385 C HN 0.718 nan 8.230 nan 0.000 0.509 386 F N 4.734 124.456 119.950 -0.380 0.000 2.411 386 F HA 0.727 5.254 4.527 -0.000 0.000 0.355 386 F C -0.274 175.371 175.800 -0.258 0.000 1.117 386 F CA -0.551 57.295 58.000 -0.256 0.000 1.139 386 F CB 0.164 39.032 39.000 -0.219 0.000 1.120 386 F HN 0.492 nan 8.300 nan 0.000 0.493 387 I N 6.625 126.772 120.570 -0.706 0.000 2.569 387 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 387 I C -1.364 174.558 176.117 -0.325 0.000 1.088 387 I CA -0.720 60.395 61.300 -0.308 0.000 1.047 387 I CB 1.994 40.050 38.000 0.092 0.000 1.237 387 I HN 0.598 nan 8.210 nan 0.000 0.421 388 C N 7.650 126.883 119.300 -0.111 0.000 2.446 388 C HA 0.590 5.050 4.460 -0.000 0.000 0.329 388 C C -0.767 174.288 174.990 0.110 0.000 1.166 388 C CA -0.483 58.537 59.018 0.003 0.000 1.341 388 C CB 0.355 28.144 27.740 0.081 0.000 1.970 388 C HN 0.686 nan 8.230 nan 0.000 0.452 389 L N 5.995 127.275 121.223 0.096 0.000 2.277 389 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 389 L C 0.226 177.059 176.870 -0.061 0.000 1.028 389 L CA 0.191 55.066 54.840 0.058 0.000 0.835 389 L CB 1.451 43.590 42.059 0.133 0.000 1.215 389 L HN 0.605 nan 8.230 nan 0.000 0.425 390 T N 2.526 117.036 114.554 -0.075 0.000 2.788 390 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 390 T C -0.183 174.455 174.700 -0.103 0.000 1.009 390 T CA -0.507 61.535 62.100 -0.098 0.000 0.949 390 T CB 1.092 69.914 68.868 -0.077 0.000 0.946 390 T HN 0.337 nan 8.240 nan 0.000 0.453 391 R N 3.532 123.974 120.500 -0.096 0.000 2.221 391 R HA 0.356 4.696 4.340 -0.000 0.000 0.327 391 R C -0.161 176.106 176.300 -0.056 0.000 1.033 391 R CA -0.117 55.935 56.100 -0.080 0.000 0.887 391 R CB 0.144 30.406 30.300 -0.063 0.000 1.057 391 R HN 0.528 nan 8.270 nan 0.000 0.455 392 D N 1.182 121.553 120.400 -0.048 0.000 2.387 392 D HA 0.037 4.677 4.640 -0.000 0.000 0.264 392 D C 0.970 177.257 176.300 -0.023 0.000 1.216 392 D CA 0.608 54.589 54.000 -0.032 0.000 1.138 392 D CB 0.341 41.125 40.800 -0.027 0.000 1.176 392 D HN 0.570 nan 8.370 nan 0.000 0.522 393 S N -0.167 115.523 115.700 -0.016 0.000 2.368 393 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 393 S C 1.395 175.994 174.600 -0.002 0.000 1.029 393 S CA 1.616 59.811 58.200 -0.009 0.000 0.988 393 S CB 0.022 63.217 63.200 -0.007 0.000 0.838 393 S HN 0.364 nan 8.310 nan 0.000 0.462 394 N N -0.562 118.137 118.700 -0.002 0.000 2.354 394 N HA 0.308 5.048 4.740 -0.000 0.000 0.253 394 N C -0.310 175.206 175.510 0.011 0.000 1.096 394 N CA -0.052 53.004 53.050 0.009 0.000 0.820 394 N CB 0.190 38.685 38.487 0.013 0.000 1.610 394 N HN 0.315 nan 8.380 nan 0.000 0.501 395 L N 1.296 122.515 121.223 -0.008 0.000 2.360 395 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 395 L C -0.469 176.338 176.870 -0.105 0.000 1.057 395 L CA -1.151 53.671 54.840 -0.031 0.000 0.803 395 L CB 2.045 44.093 42.059 -0.019 0.000 1.207 395 L HN -0.218 nan 8.230 nan 0.000 0.445 396 V N 0.565 120.333 119.914 -0.243 0.000 2.398 396 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 396 V C 0.035 175.886 176.094 -0.405 0.000 1.026 396 V CA -0.503 61.562 62.300 -0.392 0.000 0.868 396 V CB 1.558 32.961 31.823 -0.700 0.000 0.982 396 V HN 0.761 nan 8.190 nan 0.000 0.443 397 T N 4.508 118.935 114.554 -0.213 0.000 2.767 397 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 397 T C -0.115 174.558 174.700 -0.045 0.000 0.963 397 T CA -0.332 61.706 62.100 -0.103 0.000 1.019 397 T CB 1.355 70.202 68.868 -0.036 0.000 0.923 397 T HN 0.363 nan 8.240 nan 0.000 0.468 398 V N 5.088 125.040 119.914 0.064 0.000 2.406 398 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 398 V C 0.447 176.702 176.094 0.269 0.000 1.043 398 V CA -0.807 61.638 62.300 0.241 0.000 0.915 398 V CB 0.773 32.865 31.823 0.449 0.000 0.988 398 V HN 0.821 nan 8.190 nan 0.000 0.466 399 N N 3.491 122.331 118.700 0.234 0.000 2.354 399 N HA 0.764 5.504 4.740 -0.000 0.000 0.287 399 N C -0.945 174.718 175.510 0.256 0.000 1.016 399 N CA -0.075 53.112 53.050 0.228 0.000 0.871 399 N CB 2.273 40.884 38.487 0.206 0.000 1.299 399 N HN 0.822 nan 8.380 nan 0.000 0.482 400 A N 1.707 124.663 122.820 0.228 0.000 2.612 400 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 400 A C -1.335 176.220 177.584 -0.049 0.000 1.075 400 A CA -0.563 51.504 52.037 0.051 0.000 0.680 400 A CB 1.213 20.169 19.000 -0.073 0.000 1.279 400 A HN 0.714 nan 8.150 nan 0.000 0.411 401 S N -0.407 115.057 115.700 -0.394 0.000 2.547 401 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 401 S C -1.328 172.849 174.600 -0.706 0.000 1.150 401 S CA -0.652 57.356 58.200 -0.320 0.000 0.850 401 S CB 0.909 64.049 63.200 -0.099 0.000 1.118 401 S HN 0.955 nan 8.310 nan 0.000 0.461 402 F N 0.298 120.209 119.950 -0.064 0.000 2.556 402 F HA 0.722 5.249 4.527 -0.000 0.000 0.314 402 F C -0.634 175.009 175.800 -0.263 0.000 1.106 402 F CA -0.940 56.972 58.000 -0.147 0.000 0.911 402 F CB 2.462 41.344 39.000 -0.197 0.000 1.190 402 F HN 0.503 nan 8.300 nan 0.000 0.448 403 V N 2.064 121.976 119.914 -0.004 0.000 2.443 403 V HA 0.639 4.759 4.120 -0.000 0.000 0.293 403 V C 0.219 176.380 176.094 0.113 0.000 1.021 403 V CA -0.927 61.364 62.300 -0.014 0.000 0.848 403 V CB 1.575 33.392 31.823 -0.009 0.000 0.998 403 V HN 0.942 nan 8.190 nan 0.000 0.424 404 G N 3.545 112.507 108.800 0.270 0.000 2.467 404 G HA2 0.573 4.533 3.960 -0.000 0.000 0.257 404 G HA3 0.573 4.533 3.960 -0.000 0.000 0.257 404 G C -0.513 174.505 174.900 0.197 0.000 1.227 404 G CA -0.100 45.240 45.100 0.399 0.000 0.835 404 G HN 0.585 nan 8.290 nan 0.000 0.556 405 E N -0.037 120.243 120.200 0.134 0.000 2.392 405 E HA 0.589 4.939 4.350 -0.000 0.000 0.269 405 E C 0.842 177.483 176.600 0.069 0.000 0.924 405 E CA 0.114 56.556 56.400 0.070 0.000 0.784 405 E CB 1.783 31.494 29.700 0.018 0.000 1.292 405 E HN 0.949 nan 8.360 nan 0.000 0.447 406 G N 1.246 110.067 108.800 0.036 0.000 2.634 406 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.318 406 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.318 406 G C 0.957 175.870 174.900 0.022 0.000 1.207 406 G CA 0.760 45.874 45.100 0.023 0.000 0.987 406 G HN 0.699 nan 8.290 nan 0.000 0.547 407 G N -1.282 107.536 108.800 0.030 0.000 2.471 407 G HA2 0.157 4.117 3.960 -0.000 0.000 0.219 407 G HA3 0.157 4.117 3.960 -0.000 0.000 0.219 407 G C 1.294 176.068 174.900 -0.209 0.000 1.125 407 G CA 1.511 46.566 45.100 -0.075 0.000 0.775 407 G HN 0.646 nan 8.290 nan 0.000 0.548 408 Y N -0.727 119.504 120.300 -0.115 0.000 2.524 408 Y HA 0.337 4.887 4.550 -0.000 0.000 0.266 408 Y C 2.442 178.346 175.900 0.006 0.000 1.180 408 Y CA -0.536 57.483 58.100 -0.134 0.000 1.244 408 Y CB 0.338 38.665 38.460 -0.222 0.000 1.125 408 Y HN 0.027 nan 8.280 nan 0.000 0.524 409 R N 0.338 120.908 120.500 0.117 0.000 2.073 409 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 409 R C -0.018 176.362 176.300 0.134 0.000 1.134 409 R CA 1.117 57.293 56.100 0.126 0.000 0.952 409 R CB 0.127 30.465 30.300 0.064 0.000 0.850 409 R HN 0.064 nan 8.270 nan 0.000 0.433 410 I N 1.842 122.446 120.570 0.057 0.000 2.433 410 I HA 0.213 4.382 4.170 -0.000 0.000 0.292 410 I C -0.091 176.012 176.117 -0.022 0.000 1.001 410 I CA -0.945 60.385 61.300 0.050 0.000 1.119 410 I CB 1.620 39.628 38.000 0.013 0.000 1.289 410 I HN -0.130 nan 8.210 nan 0.000 0.438 411 V N 2.776 122.707 119.914 0.027 0.000 2.667 411 V HA 0.823 4.943 4.120 -0.000 0.000 0.308 411 V C 0.230 176.319 176.094 -0.008 0.000 1.048 411 V CA -0.621 61.633 62.300 -0.076 0.000 0.928 411 V CB 1.480 33.258 31.823 -0.075 0.000 1.004 411 V HN 0.859 nan 8.190 nan 0.000 0.444 412 S N 2.490 118.146 115.700 -0.074 0.000 2.690 412 S HA 0.635 5.105 4.470 -0.000 0.000 0.291 412 S C -1.838 172.782 174.600 0.034 0.000 1.138 412 S CA -1.498 56.693 58.200 -0.014 0.000 1.013 412 S CB 1.611 64.783 63.200 -0.047 0.000 1.053 412 S HN 0.603 nan 8.310 nan 0.000 0.539 413 P HA -0.058 nan 4.420 nan 0.000 0.221 413 P C 1.284 178.634 177.300 0.084 0.000 1.145 413 P CA 1.430 64.598 63.100 0.114 0.000 0.795 413 P CB -0.411 31.338 31.700 0.081 0.000 0.775 414 T N -5.080 109.484 114.554 0.016 0.000 3.148 414 T HA -0.005 4.345 4.350 -0.000 0.000 0.253 414 T C 0.889 175.550 174.700 -0.063 0.000 1.134 414 T CA -0.168 61.926 62.100 -0.010 0.000 1.051 414 T CB -0.712 68.139 68.868 -0.028 0.000 0.959 414 T HN -0.021 nan 8.240 nan 0.000 0.525 415 Q N 3.570 123.283 119.800 -0.144 0.000 2.286 415 Q HA 0.185 4.525 4.340 -0.000 0.000 0.290 415 Q C 0.113 175.959 176.000 -0.257 0.000 1.049 415 Q CA -0.181 55.401 55.803 -0.369 0.000 0.923 415 Q CB 0.427 28.646 28.738 -0.866 0.000 1.183 415 Q HN 0.557 nan 8.270 nan 0.000 0.383 416 S N 3.356 118.962 115.700 -0.157 0.000 2.580 416 S HA 0.261 4.731 4.470 -0.000 0.000 0.274 416 S C -0.217 174.448 174.600 0.108 0.000 1.329 416 S CA -0.783 57.421 58.200 0.007 0.000 1.036 416 S CB 0.748 63.968 63.200 0.034 0.000 0.919 416 S HN 0.726 nan 8.310 nan 0.000 0.515 417 Q N 1.176 121.100 119.800 0.207 0.000 2.373 417 Q HA 0.495 4.835 4.340 -0.000 0.000 0.255 417 Q C -0.629 175.535 176.000 0.273 0.000 0.980 417 Q CA -0.074 55.886 55.803 0.262 0.000 0.882 417 Q CB 0.380 29.226 28.738 0.179 0.000 1.249 417 Q HN 0.746 nan 8.270 nan 0.000 0.438 418 F N -2.457 117.640 119.950 0.246 0.000 2.645 418 F HA 0.670 5.197 4.527 -0.000 0.000 0.310 418 F C -0.975 174.960 175.800 0.224 0.000 1.102 418 F CA -1.113 56.992 58.000 0.174 0.000 0.952 418 F CB 1.411 40.477 39.000 0.110 0.000 1.326 418 F HN 0.232 nan 8.300 nan 0.000 0.456 419 S N 1.983 117.891 115.700 0.347 0.000 2.472 419 S HA 0.719 5.189 4.470 -0.000 0.000 0.303 419 S C -0.855 173.956 174.600 0.352 0.000 1.099 419 S CA -0.719 57.627 58.200 0.244 0.000 1.077 419 S CB 1.305 64.571 63.200 0.109 0.000 1.031 419 S HN 0.600 nan 8.310 nan 0.000 0.487 420 L N 4.269 125.715 121.223 0.372 0.000 2.277 420 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 420 L C -0.760 176.260 176.870 0.250 0.000 1.028 420 L CA -0.316 54.730 54.840 0.344 0.000 0.835 420 L CB 0.597 42.931 42.059 0.458 0.000 1.215 420 L HN 0.492 nan 8.230 nan 0.000 0.425 421 I N 3.782 124.431 120.570 0.133 0.000 2.336 421 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 421 I C -0.022 176.091 176.117 -0.006 0.000 0.991 421 I CA -0.325 60.998 61.300 0.040 0.000 1.227 421 I CB 1.512 39.510 38.000 -0.003 0.000 1.366 421 I HN 0.530 nan 8.210 nan 0.000 0.466 422 M N 5.960 125.533 119.600 -0.045 0.000 2.113 422 M HA 0.357 4.837 4.480 -0.000 0.000 0.352 422 M C -0.476 175.644 176.300 -0.300 0.000 1.170 422 M CA -0.233 54.923 55.300 -0.240 0.000 1.053 422 M CB 1.002 33.461 32.600 -0.235 0.000 1.601 422 M HN 0.482 nan 8.290 nan 0.000 0.459 423 E N 2.748 122.705 120.200 -0.404 0.000 2.166 423 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 423 E C -1.514 174.834 176.600 -0.419 0.000 0.941 423 E CA -0.338 55.907 56.400 -0.257 0.000 0.784 423 E CB 1.688 31.299 29.700 -0.150 0.000 1.115 423 E HN 0.398 nan 8.360 nan 0.000 0.399 424 F N 1.683 121.664 119.950 0.052 0.000 2.546 424 F HA 0.194 4.720 4.527 -0.000 0.000 0.320 424 F C 0.545 176.420 175.800 0.125 0.000 1.076 424 F CA -1.123 56.952 58.000 0.125 0.000 0.928 424 F CB 1.259 40.386 39.000 0.211 0.000 1.189 424 F HN 0.412 nan 8.300 nan 0.000 0.465 425 D N 0.543 121.139 120.400 0.328 0.000 2.414 425 D HA 0.030 4.670 4.640 -0.000 0.000 0.251 425 D C 0.938 177.324 176.300 0.142 0.000 1.252 425 D CA -0.432 53.669 54.000 0.170 0.000 0.999 425 D CB 0.366 41.273 40.800 0.178 0.000 1.093 425 D HN 0.581 nan 8.370 nan 0.000 0.515 426 Q N -0.454 119.223 119.800 -0.206 0.000 2.488 426 Q HA -0.077 4.263 4.340 -0.000 0.000 0.211 426 Q C 0.457 176.287 176.000 -0.283 0.000 0.967 426 Q CA 0.943 56.539 55.803 -0.343 0.000 0.926 426 Q CB -0.466 27.897 28.738 -0.625 0.000 0.992 426 Q HN 0.545 nan 8.270 nan 0.000 0.506 427 F N 0.311 120.430 119.950 0.283 0.000 2.639 427 F HA 0.479 5.006 4.527 -0.000 0.000 0.302 427 F C 1.327 177.317 175.800 0.316 0.000 1.097 427 F CA -0.151 58.002 58.000 0.255 0.000 1.294 427 F CB 0.486 39.594 39.000 0.180 0.000 1.027 427 F HN 0.174 nan 8.300 nan 0.000 0.550 428 G N 0.840 109.911 108.800 0.451 0.000 2.160 428 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 428 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 428 G C -0.030 175.261 174.900 0.652 0.000 1.022 428 G CA -0.358 44.975 45.100 0.388 0.000 0.741 428 G HN 0.417 nan 8.290 nan 0.000 0.508 429 Q N -0.797 119.427 119.800 0.706 0.000 2.271 429 Q HA 0.628 4.968 4.340 -0.000 0.000 0.258 429 Q C 0.102 176.449 176.000 0.579 0.000 0.936 429 Q CA -1.076 55.169 55.803 0.737 0.000 0.909 429 Q CB 2.199 31.276 28.738 0.565 0.000 1.253 429 Q HN 0.271 nan 8.270 nan 0.000 0.440 430 L N 2.873 124.360 121.223 0.440 0.000 2.455 430 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 430 L C -0.559 176.279 176.870 -0.053 0.000 1.174 430 L CA 1.004 55.770 54.840 -0.124 0.000 0.869 430 L CB 0.340 42.170 42.059 -0.383 0.000 1.130 430 L HN 0.658 nan 8.230 nan 0.000 0.474 431 M N 2.565 122.068 119.600 -0.161 0.000 2.371 431 M HA 0.231 4.711 4.480 -0.000 0.000 0.301 431 M C 1.334 177.566 176.300 -0.114 0.000 1.173 431 M CA -0.086 55.168 55.300 -0.076 0.000 1.020 431 M CB 1.477 34.039 32.600 -0.064 0.000 1.490 431 M HN 0.724 nan 8.290 nan 0.000 0.485 432 S N -1.984 113.671 115.700 -0.074 0.000 2.603 432 S HA -0.034 4.436 4.470 -0.000 0.000 0.220 432 S C 1.175 175.696 174.600 -0.133 0.000 0.967 432 S CA 0.677 58.821 58.200 -0.093 0.000 0.920 432 S CB -0.858 62.305 63.200 -0.061 0.000 0.773 432 S HN 0.869 nan 8.310 nan 0.000 0.529 433 T N -1.753 112.725 114.554 -0.126 0.000 3.037 433 T HA 0.376 4.726 4.350 -0.000 0.000 0.251 433 T C 1.117 175.738 174.700 -0.133 0.000 1.079 433 T CA 0.209 62.237 62.100 -0.121 0.000 1.067 433 T CB -0.221 68.595 68.868 -0.086 0.000 0.948 433 T HN 0.417 nan 8.240 nan 0.000 0.496 434 G N 1.136 109.847 108.800 -0.149 0.000 2.588 434 G HA2 0.334 4.294 3.960 -0.000 0.000 0.281 434 G HA3 0.334 4.294 3.960 -0.000 0.000 0.281 434 G C 0.339 175.180 174.900 -0.099 0.000 1.236 434 G CA -0.682 44.346 45.100 -0.121 0.000 0.969 434 G HN 0.248 nan 8.290 nan 0.000 0.504 435 N N -1.331 117.361 118.700 -0.013 0.000 2.331 435 N HA 0.039 4.779 4.740 -0.000 0.000 0.180 435 N C 0.257 175.869 175.510 0.169 0.000 1.019 435 N CA 0.635 53.739 53.050 0.091 0.000 0.881 435 N CB 0.112 38.687 38.487 0.146 0.000 0.972 435 N HN 0.330 nan 8.380 nan 0.000 0.435 436 I N 0.982 121.594 120.570 0.070 0.000 2.389 436 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 436 I C -0.749 175.291 176.117 -0.127 0.000 0.999 436 I CA -0.846 60.474 61.300 0.034 0.000 1.129 436 I CB 1.396 39.410 38.000 0.024 0.000 1.288 436 I HN 0.141 nan 8.210 nan 0.000 0.444 437 N N 2.061 120.698 118.700 -0.105 0.000 3.204 437 N HA 0.288 5.028 4.740 -0.000 0.000 0.285 437 N C 0.199 175.646 175.510 -0.105 0.000 1.536 437 N CA -0.638 52.311 53.050 -0.168 0.000 0.832 437 N CB 0.865 39.254 38.487 -0.163 0.000 1.645 437 N HN 0.284 nan 8.380 nan 0.000 0.586 438 S N -2.406 113.248 115.700 -0.078 0.000 2.607 438 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 438 S C 1.264 175.899 174.600 0.058 0.000 0.969 438 S CA 0.781 58.990 58.200 0.015 0.000 0.927 438 S CB -1.315 61.912 63.200 0.045 0.000 0.772 438 S HN 0.804 nan 8.310 nan 0.000 0.533 439 T N -0.146 114.429 114.554 0.036 0.000 3.035 439 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 439 T C 0.907 175.668 174.700 0.102 0.000 1.109 439 T CA 0.799 62.938 62.100 0.064 0.000 1.119 439 T CB -0.827 68.072 68.868 0.051 0.000 0.900 439 T HN 0.571 nan 8.240 nan 0.000 0.503 440 T N -0.051 114.572 114.554 0.114 0.000 2.948 440 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 440 T C -0.177 174.614 174.700 0.152 0.000 1.019 440 T CA -0.783 61.389 62.100 0.121 0.000 1.013 440 T CB 1.141 70.078 68.868 0.115 0.000 1.117 440 T HN 0.031 nan 8.240 nan 0.000 0.533 441 T N 3.084 117.713 114.554 0.125 0.000 2.831 441 T HA 0.178 4.528 4.350 -0.000 0.000 0.291 441 T C -0.821 174.017 174.700 0.230 0.000 0.981 441 T CA 0.090 62.267 62.100 0.128 0.000 1.174 441 T CB -0.542 68.350 68.868 0.040 0.000 0.929 441 T HN 0.547 nan 8.240 nan 0.000 0.532 442 W N 2.398 123.705 121.300 0.011 0.000 3.573 442 W HA 0.495 5.155 4.660 -0.000 0.000 0.306 442 W C -0.435 176.108 176.519 0.040 0.000 1.227 442 W CA -0.577 56.771 57.345 0.006 0.000 1.212 442 W CB 1.628 31.104 29.460 0.025 0.000 1.331 442 W HN 0.951 nan 8.180 nan 0.000 0.524 443 G N 2.442 110.785 108.800 -0.762 0.000 2.335 443 G HA2 0.157 4.117 3.960 -0.000 0.000 0.291 443 G HA3 0.157 4.117 3.960 -0.000 0.000 0.291 443 G C -1.731 172.800 174.900 -0.615 0.000 1.261 443 G CA -0.927 43.827 45.100 -0.576 0.000 0.871 443 G HN 0.492 nan 8.290 nan 0.000 0.491 444 E N 0.203 120.207 120.200 -0.325 0.000 2.331 444 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 444 E C -0.245 176.282 176.600 -0.122 0.000 1.036 444 E CA -0.537 55.705 56.400 -0.264 0.000 0.864 444 E CB 0.882 30.595 29.700 0.021 0.000 1.035 444 E HN 0.441 nan 8.360 nan 0.000 0.408 445 K N 5.622 125.808 120.400 -0.358 0.000 2.253 445 K HA 0.312 4.632 4.320 -0.000 0.000 0.277 445 K C -2.428 174.020 176.600 -0.254 0.000 1.053 445 K CA -2.117 53.877 56.287 -0.488 0.000 0.892 445 K CB 0.932 32.634 32.500 -1.329 0.000 1.102 445 K HN 0.312 nan 8.250 nan 0.000 0.469 446 P HA -0.005 nan 4.420 nan 0.000 0.274 446 P C -1.151 176.133 177.300 -0.026 0.000 1.231 446 P CA -0.412 62.681 63.100 -0.013 0.000 0.790 446 P CB 0.384 32.107 31.700 0.039 0.000 0.951 447 W N 2.443 123.678 121.300 -0.108 0.000 2.322 447 W HA 0.361 5.021 4.660 -0.000 0.000 0.328 447 W C 1.169 177.648 176.519 -0.067 0.000 1.395 447 W CA 2.121 59.406 57.345 -0.100 0.000 1.267 447 W CB -0.175 29.239 29.460 -0.076 0.000 1.259 447 W HN 0.788 nan 8.180 nan 0.000 0.560 448 G N 3.442 111.864 108.800 -0.630 0.000 2.195 448 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.224 448 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.224 448 G C -0.434 174.311 174.900 -0.257 0.000 0.990 448 G CA 0.142 44.919 45.100 -0.537 0.000 0.639 448 G HN 1.031 nan 8.290 nan 0.000 0.514 449 N N -1.460 117.134 118.700 -0.177 0.000 2.853 449 N HA 0.551 5.291 4.740 -0.000 0.000 0.258 449 N C -0.278 175.224 175.510 -0.013 0.000 1.444 449 N CA -0.912 52.093 53.050 -0.074 0.000 0.837 449 N CB 0.331 38.812 38.487 -0.011 0.000 1.489 449 N HN -0.152 nan 8.380 nan 0.000 0.529 450 N N -0.733 118.031 118.700 0.107 0.000 2.279 450 N HA 0.102 4.842 4.740 -0.000 0.000 0.226 450 N C -0.494 175.255 175.510 0.399 0.000 1.126 450 N CA 0.042 53.302 53.050 0.349 0.000 0.846 450 N CB -0.090 38.568 38.487 0.284 0.000 1.050 450 N HN 0.808 nan 8.380 nan 0.000 0.502 451 T N -2.121 112.586 114.554 0.255 0.000 2.828 451 T HA 0.390 4.740 4.350 -0.000 0.000 0.290 451 T C 0.391 175.294 174.700 0.337 0.000 1.019 451 T CA -0.457 61.769 62.100 0.209 0.000 1.031 451 T CB 1.478 70.421 68.868 0.125 0.000 1.001 451 T HN -0.198 nan 8.240 nan 0.000 0.531 452 V N 2.803 122.842 119.914 0.209 0.000 2.350 452 V HA 0.326 4.446 4.120 -0.000 0.000 0.285 452 V C -0.347 175.828 176.094 0.135 0.000 1.014 452 V CA -0.848 61.565 62.300 0.188 0.000 0.831 452 V CB 1.279 33.110 31.823 0.012 0.000 1.000 452 V HN 0.828 nan 8.190 nan 0.000 0.433 453 Q N 6.915 126.803 119.800 0.148 0.000 2.360 453 Q HA 0.319 4.659 4.340 -0.000 0.000 0.254 453 Q C -1.778 174.390 176.000 0.280 0.000 0.975 453 Q CA -1.980 53.931 55.803 0.181 0.000 0.912 453 Q CB 2.108 30.954 28.738 0.181 0.000 1.212 453 Q HN 0.459 nan 8.270 nan 0.000 0.452 454 P HA -0.031 nan 4.420 nan 0.000 0.240 454 P C 0.264 177.774 177.300 0.351 0.000 1.190 454 P CA 0.228 63.532 63.100 0.342 0.000 0.781 454 P CB 0.583 32.413 31.700 0.218 0.000 0.931 455 R N 1.845 122.470 120.500 0.209 0.000 2.343 455 R HA 0.219 4.559 4.340 -0.000 0.000 0.326 455 R C -2.177 173.938 176.300 -0.308 0.000 1.055 455 R CA -1.634 54.471 56.100 0.007 0.000 0.961 455 R CB -0.139 30.169 30.300 0.013 0.000 0.978 455 R HN 0.047 nan 8.270 nan 0.000 0.443 456 P HA 0.004 nan 4.420 nan 0.000 0.269 456 P C -0.933 175.752 177.300 -1.025 0.000 1.209 456 P CA -0.002 62.220 63.100 -1.463 0.000 0.776 456 P CB 1.107 32.349 31.700 -0.762 0.000 0.876 457 S N -0.377 114.487 115.700 -1.392 0.000 2.568 457 S HA 0.312 4.782 4.470 -0.000 0.000 0.293 457 S C 1.061 175.420 174.600 -0.401 0.000 1.089 457 S CA -0.470 57.351 58.200 -0.631 0.000 0.945 457 S CB 0.375 63.317 63.200 -0.431 0.000 1.077 457 S HN 0.662 nan 8.310 nan 0.000 0.485 458 H N 0.969 119.961 119.070 -0.131 0.000 2.457 458 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 458 H C 1.791 177.185 175.328 0.109 0.000 1.092 458 H CA 2.218 58.270 56.048 0.007 0.000 1.309 458 H CB -0.928 28.839 29.762 0.008 0.000 1.382 458 H HN 0.578 nan 8.280 nan 0.000 0.535 459 T N -3.293 111.004 114.554 -0.428 0.000 3.007 459 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 459 T C 1.347 176.160 174.700 0.189 0.000 1.107 459 T CA 0.770 62.802 62.100 -0.113 0.000 1.118 459 T CB -0.471 68.307 68.868 -0.149 0.000 0.889 459 T HN 0.439 nan 8.240 nan 0.000 0.506 460 W N 2.179 123.456 121.300 -0.038 0.000 2.350 460 W HA 0.166 4.825 4.660 -0.000 0.000 0.289 460 W C 2.445 178.974 176.519 0.016 0.000 1.215 460 W CA 0.051 57.409 57.345 0.022 0.000 1.236 460 W CB -0.661 28.859 29.460 0.101 0.000 1.130 460 W HN 0.307 nan 8.180 nan 0.000 0.541 461 K N 0.454 121.017 120.400 0.272 0.000 2.152 461 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 461 K C 1.853 178.459 176.600 0.010 0.000 1.048 461 K CA 1.274 57.643 56.287 0.138 0.000 0.933 461 K CB -0.465 32.157 32.500 0.205 0.000 0.721 461 K HN 0.138 nan 8.250 nan 0.000 0.447 462 L N 0.132 121.384 121.223 0.049 0.000 2.353 462 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 462 L C 2.071 178.926 176.870 -0.024 0.000 1.133 462 L CA 0.511 55.360 54.840 0.015 0.000 0.798 462 L CB -0.328 41.749 42.059 0.030 0.000 0.922 462 L HN 0.326 nan 8.230 nan 0.000 0.445 463 C N -0.715 118.552 119.300 -0.055 0.000 2.618 463 C HA 0.156 4.616 4.460 -0.000 0.000 0.264 463 C C 1.349 176.290 174.990 -0.083 0.000 1.334 463 C CA -0.549 58.423 59.018 -0.077 0.000 1.731 463 C CB -0.679 26.999 27.740 -0.104 0.000 1.852 463 C HN 0.289 nan 8.230 nan 0.000 0.566 464 M N 2.634 122.086 119.600 -0.247 0.000 2.250 464 M HA 0.263 4.743 4.480 -0.000 0.000 0.344 464 M C -2.385 173.728 176.300 -0.311 0.000 1.150 464 M CA -2.778 52.185 55.300 -0.562 0.000 1.147 464 M CB -0.174 31.633 32.600 -1.323 0.000 1.498 464 M HN -0.130 nan 8.290 nan 0.000 0.461 465 P HA -0.019 nan 4.420 nan 0.000 0.271 465 P C -0.227 177.130 177.300 0.095 0.000 1.233 465 P CA -0.129 62.773 63.100 -0.330 0.000 0.764 465 P CB -0.033 31.141 31.700 -0.877 0.000 0.825 466 N N 4.045 122.909 118.700 0.273 0.000 2.236 466 N HA -0.145 4.595 4.740 -0.000 0.000 0.274 466 N C 1.630 177.291 175.510 0.251 0.000 1.339 466 N CA 0.312 53.490 53.050 0.214 0.000 0.845 466 N CB 0.516 39.073 38.487 0.118 0.000 1.091 466 N HN 0.432 nan 8.380 nan 0.000 0.489 467 R N 3.299 123.962 120.500 0.271 0.000 2.152 467 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 467 R C 1.298 177.646 176.300 0.080 0.000 1.117 467 R CA 1.069 57.290 56.100 0.201 0.000 0.981 467 R CB -0.081 30.306 30.300 0.145 0.000 0.870 467 R HN 0.584 nan 8.270 nan 0.000 0.451 468 E N 0.782 121.005 120.200 0.039 0.000 2.046 468 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 468 E C 2.066 178.614 176.600 -0.087 0.000 0.982 468 E CA 1.260 57.650 56.400 -0.016 0.000 0.800 468 E CB 0.186 29.878 29.700 -0.014 0.000 0.756 468 E HN 0.203 nan 8.360 nan 0.000 0.449 469 V N 0.402 120.207 119.914 -0.182 0.000 2.343 469 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 469 V C 0.803 176.577 176.094 -0.533 0.000 1.051 469 V CA 1.511 63.554 62.300 -0.428 0.000 1.036 469 V CB -0.384 31.017 31.823 -0.704 0.000 0.654 469 V HN 0.265 nan 8.190 nan 0.000 0.451 470 Y N -0.019 120.285 120.300 0.007 0.000 2.724 470 Y HA 0.294 4.844 4.550 -0.000 0.000 0.370 470 Y C 1.781 177.674 175.900 -0.013 0.000 0.978 470 Y CA -0.195 57.897 58.100 -0.013 0.000 1.443 470 Y CB -0.152 38.282 38.460 -0.042 0.000 1.386 470 Y HN 0.195 nan 8.280 nan 0.000 0.557 471 S N -1.704 114.029 115.700 0.056 0.000 2.436 471 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 471 S C 1.038 175.653 174.600 0.026 0.000 1.014 471 S CA 0.725 58.943 58.200 0.030 0.000 0.950 471 S CB -0.364 62.836 63.200 0.001 0.000 0.784 471 S HN 0.465 nan 8.310 nan 0.000 0.504 472 T N -0.241 114.334 114.554 0.036 0.000 2.918 472 T HA 0.657 5.007 4.350 -0.000 0.000 0.286 472 T C -3.404 171.326 174.700 0.051 0.000 1.026 472 T CA -2.460 59.657 62.100 0.029 0.000 1.031 472 T CB 1.213 70.090 68.868 0.016 0.000 1.046 472 T HN -0.113 nan 8.240 nan 0.000 0.479 473 P HA 0.419 nan 4.420 nan 0.000 0.264 473 P C -0.866 176.441 177.300 0.011 0.000 1.193 473 P CA -0.170 62.928 63.100 -0.003 0.000 0.763 473 P CB 0.265 31.946 31.700 -0.032 0.000 0.810 474 A N 2.647 125.463 122.820 -0.007 0.000 2.311 474 A HA 0.876 5.196 4.320 -0.000 0.000 0.334 474 A C -0.589 176.942 177.584 -0.089 0.000 1.139 474 A CA -0.337 51.703 52.037 0.005 0.000 0.830 474 A CB 1.310 20.374 19.000 0.108 0.000 1.234 474 A HN 0.561 nan 8.150 nan 0.000 0.483 475 A N -0.114 122.674 122.820 -0.054 0.000 2.587 475 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 475 A C -0.670 176.898 177.584 -0.027 0.000 1.087 475 A CA -0.466 51.519 52.037 -0.087 0.000 0.692 475 A CB 1.404 20.358 19.000 -0.078 0.000 1.291 475 A HN 1.009 nan 8.150 nan 0.000 0.407 476 T N 1.601 116.137 114.554 -0.030 0.000 3.050 476 T HA 0.423 4.773 4.350 -0.000 0.000 0.310 476 T C -0.840 173.940 174.700 0.133 0.000 0.978 476 T CA 0.039 62.199 62.100 0.100 0.000 1.013 476 T CB 0.726 69.759 68.868 0.275 0.000 1.000 476 T HN 0.654 nan 8.240 nan 0.000 0.447 477 I N 3.004 123.630 120.570 0.093 0.000 2.315 477 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 477 I C -0.287 175.895 176.117 0.109 0.000 1.006 477 I CA 0.238 61.588 61.300 0.083 0.000 1.265 477 I CB 0.504 38.514 38.000 0.016 0.000 1.387 477 I HN 0.514 nan 8.210 nan 0.000 0.475 478 S N 6.604 122.388 115.700 0.140 0.000 2.638 478 S HA 0.514 4.984 4.470 -0.000 0.000 0.302 478 S C -0.496 174.123 174.600 0.032 0.000 1.096 478 S CA -0.771 57.469 58.200 0.067 0.000 0.953 478 S CB 1.804 65.003 63.200 -0.001 0.000 1.107 478 S HN 0.662 nan 8.310 nan 0.000 0.503 479 R N 0.181 120.684 120.500 0.004 0.000 2.623 479 R HA 0.240 4.580 4.340 -0.000 0.000 0.271 479 R C -0.858 175.450 176.300 0.013 0.000 1.043 479 R CA 0.147 56.249 56.100 0.003 0.000 1.083 479 R CB 0.144 30.442 30.300 -0.003 0.000 0.974 479 R HN 0.637 nan 8.270 nan 0.000 0.436 480 C N 5.306 124.623 119.300 0.028 0.000 2.814 480 C HA 0.470 4.930 4.460 -0.000 0.000 0.269 480 C C 0.552 175.576 174.990 0.057 0.000 1.090 480 C CA -0.420 58.637 59.018 0.065 0.000 1.492 480 C CB -0.477 27.334 27.740 0.119 0.000 1.825 480 C HN 0.981 nan 8.230 nan 0.000 0.442 481 G N 4.724 113.549 108.800 0.041 0.000 2.353 481 G HA2 0.403 4.363 3.960 -0.000 0.000 0.239 481 G HA3 0.403 4.363 3.960 -0.000 0.000 0.239 481 G C -0.570 174.359 174.900 0.048 0.000 1.295 481 G CA 0.003 45.126 45.100 0.037 0.000 0.884 481 G HN 0.830 nan 8.290 nan 0.000 0.537 482 L N 1.888 123.146 121.223 0.058 0.000 2.346 482 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 482 L C 0.314 177.217 176.870 0.056 0.000 1.006 482 L CA -0.788 54.094 54.840 0.070 0.000 0.817 482 L CB 1.877 44.021 42.059 0.142 0.000 1.272 482 L HN 0.613 nan 8.230 nan 0.000 0.421 483 D N 1.096 121.520 120.400 0.039 0.000 2.708 483 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 483 D C 1.116 177.430 176.300 0.023 0.000 1.146 483 D CA 1.025 55.044 54.000 0.032 0.000 0.662 483 D CB -0.251 40.577 40.800 0.048 0.000 1.059 483 D HN 0.616 nan 8.370 nan 0.000 0.428 484 S N -0.988 114.721 115.700 0.016 0.000 2.402 484 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 484 S C 2.141 176.745 174.600 0.007 0.000 1.021 484 S CA 0.933 59.141 58.200 0.013 0.000 0.974 484 S CB 0.073 63.278 63.200 0.009 0.000 0.800 484 S HN 0.539 nan 8.310 nan 0.000 0.484 485 I N 1.585 122.156 120.570 0.002 0.000 2.202 485 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 485 I C 2.733 178.852 176.117 0.003 0.000 1.091 485 I CA 1.170 62.469 61.300 -0.001 0.000 1.368 485 I CB -0.526 37.470 38.000 -0.007 0.000 1.058 485 I HN 0.269 nan 8.210 nan 0.000 0.410 486 A N 0.660 123.484 122.820 0.006 0.000 1.930 486 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 486 A C 2.208 179.800 177.584 0.012 0.000 1.175 486 A CA 1.688 53.730 52.037 0.009 0.000 0.627 486 A CB -0.796 18.211 19.000 0.011 0.000 0.815 486 A HN 0.386 nan 8.150 nan 0.000 0.443 487 V N -3.361 116.563 119.914 0.017 0.000 3.623 487 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 487 V C 0.523 176.626 176.094 0.015 0.000 1.248 487 V CA 0.977 63.289 62.300 0.019 0.000 1.156 487 V CB -0.695 31.145 31.823 0.027 0.000 0.870 487 V HN 0.489 nan 8.190 nan 0.000 0.453 488 D N 1.245 121.651 120.400 0.011 0.000 2.708 488 D HA -0.133 4.507 4.640 -0.000 0.000 0.236 488 D C 1.258 177.563 176.300 0.009 0.000 1.146 488 D CA 1.534 55.538 54.000 0.007 0.000 0.662 488 D CB -1.469 39.334 40.800 0.006 0.000 1.059 488 D HN 1.547 nan 8.370 nan 0.000 0.428 489 G N -1.419 107.387 108.800 0.011 0.000 2.198 489 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.260 489 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.260 489 G C 0.562 175.470 174.900 0.013 0.000 1.025 489 G CA 0.685 45.791 45.100 0.011 0.000 0.769 489 G HN 1.492 nan 8.290 nan 0.000 0.507 490 A N 0.114 122.944 122.820 0.016 0.000 2.566 490 A HA 0.489 4.809 4.320 -0.000 0.000 0.245 490 A C 0.118 177.713 177.584 0.019 0.000 1.056 490 A CA 0.355 52.402 52.037 0.018 0.000 0.757 490 A CB 0.304 19.317 19.000 0.021 0.000 0.979 490 A HN 0.210 nan 8.150 nan 0.000 0.508 491 P HA -0.157 nan 4.420 nan 0.000 0.217 491 P C 1.204 178.516 177.300 0.020 0.000 1.148 491 P CA 1.900 65.009 63.100 0.016 0.000 0.828 491 P CB 0.116 31.824 31.700 0.013 0.000 0.783 492 S N -2.069 113.645 115.700 0.024 0.000 2.679 492 S HA 0.176 4.646 4.470 -0.000 0.000 0.233 492 S C 1.121 175.745 174.600 0.040 0.000 0.951 492 S CA -0.281 57.937 58.200 0.030 0.000 0.973 492 S CB -0.463 62.754 63.200 0.029 0.000 0.778 492 S HN -0.044 nan 8.310 nan 0.000 0.477 493 R N 1.182 121.706 120.500 0.040 0.000 2.586 493 R HA 0.384 4.724 4.340 -0.000 0.000 0.336 493 R C -0.219 176.113 176.300 0.054 0.000 1.060 493 R CA -0.040 56.092 56.100 0.053 0.000 1.079 493 R CB 0.232 30.561 30.300 0.049 0.000 1.317 493 R HN 0.391 nan 8.270 nan 0.000 0.568 494 S N 0.915 116.638 115.700 0.038 0.000 2.482 494 S HA 0.657 5.127 4.470 -0.000 0.000 0.303 494 S C 0.186 174.787 174.600 0.001 0.000 1.091 494 S CA -0.774 57.442 58.200 0.026 0.000 1.057 494 S CB 0.892 64.102 63.200 0.017 0.000 1.031 494 S HN 0.309 nan 8.310 nan 0.000 0.485 495 I N 0.826 121.380 120.570 -0.026 0.000 3.709 495 I HA 0.749 4.919 4.170 -0.000 0.000 0.274 495 I C -0.943 175.125 176.117 -0.082 0.000 1.240 495 I CA -0.988 60.239 61.300 -0.122 0.000 1.076 495 I CB 1.111 38.898 38.000 -0.355 0.000 1.389 495 I HN 0.317 nan 8.210 nan 0.000 0.529 496 D N 0.585 120.910 120.400 -0.125 0.000 2.340 496 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 496 D C -1.572 174.668 176.300 -0.100 0.000 1.001 496 D CA -0.086 53.870 54.000 -0.073 0.000 0.888 496 D CB 2.286 43.048 40.800 -0.062 0.000 1.310 496 D HN 0.633 nan 8.370 nan 0.000 0.474 497 C N 2.645 121.909 119.300 -0.060 0.000 2.364 497 C HA 0.622 5.082 4.460 -0.000 0.000 0.324 497 C C -0.418 174.548 174.990 -0.039 0.000 1.234 497 C CA -0.666 58.239 59.018 -0.188 0.000 1.417 497 C CB -0.214 27.455 27.740 -0.119 0.000 2.101 497 C HN 0.636 nan 8.230 nan 0.000 0.466 498 M N 6.549 126.035 119.600 -0.189 0.000 2.149 498 M HA 0.506 4.986 4.480 -0.000 0.000 0.342 498 M C -0.968 175.105 176.300 -0.379 0.000 1.068 498 M CA -0.639 54.559 55.300 -0.169 0.000 0.991 498 M CB 0.985 33.498 32.600 -0.145 0.000 1.596 498 M HN 0.764 nan 8.290 nan 0.000 0.439 499 L N 7.276 128.121 121.223 -0.631 0.000 2.319 499 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 499 L C -1.254 175.293 176.870 -0.537 0.000 1.099 499 L CA 0.316 54.609 54.840 -0.911 0.000 0.828 499 L CB 0.444 41.537 42.059 -1.609 0.000 1.150 499 L HN 0.665 nan 8.230 nan 0.000 0.442 500 I N 6.371 126.662 120.570 -0.465 0.000 2.404 500 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 500 I C -0.499 175.408 176.117 -0.351 0.000 0.992 500 I CA -0.494 60.613 61.300 -0.322 0.000 1.149 500 I CB 1.516 39.381 38.000 -0.225 0.000 1.315 500 I HN 0.482 nan 8.210 nan 0.000 0.446 501 I N 6.504 126.870 120.570 -0.340 0.000 2.330 501 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 501 I C 0.079 176.033 176.117 -0.273 0.000 1.001 501 I CA -0.284 60.758 61.300 -0.430 0.000 1.193 501 I CB 0.766 38.338 38.000 -0.714 0.000 1.345 501 I HN 0.618 nan 8.210 nan 0.000 0.461 502 N N 3.218 121.801 118.700 -0.194 0.000 2.741 502 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 502 N C 0.107 175.578 175.510 -0.064 0.000 1.115 502 N CA 0.759 53.761 53.050 -0.079 0.000 0.724 502 N CB -0.964 37.512 38.487 -0.018 0.000 1.090 502 N HN 0.619 nan 8.380 nan 0.000 0.558 503 K N 1.389 121.739 120.400 -0.084 0.000 2.412 503 K HA 0.117 4.437 4.320 -0.000 0.000 0.284 503 K C -2.200 174.370 176.600 -0.051 0.000 1.046 503 K CA -1.048 55.201 56.287 -0.064 0.000 0.999 503 K CB 0.505 32.962 32.500 -0.072 0.000 0.941 503 K HN -0.092 nan 8.250 nan 0.000 0.474 504 P HA -0.031 nan 4.420 nan 0.000 0.264 504 P C -1.317 175.959 177.300 -0.040 0.000 1.183 504 P CA 0.306 63.380 63.100 -0.042 0.000 0.763 504 P CB 0.491 32.169 31.700 -0.038 0.000 0.807 505 K N 2.314 122.690 120.400 -0.041 0.000 2.656 505 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 505 K C 0.448 177.024 176.600 -0.040 0.000 1.002 505 K CA 0.326 56.590 56.287 -0.038 0.000 0.880 505 K CB 0.775 33.251 32.500 -0.039 0.000 1.232 505 K HN 0.612 nan 8.250 nan 0.000 0.456 506 G N 1.492 110.270 108.800 -0.036 0.000 2.622 506 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.307 506 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.307 506 G C 0.390 175.267 174.900 -0.038 0.000 1.226 506 G CA 0.475 45.554 45.100 -0.035 0.000 0.997 506 G HN 1.136 nan 8.290 nan 0.000 0.551 507 V N -1.284 118.607 119.914 -0.038 0.000 3.376 507 V HA 0.737 4.857 4.120 -0.000 0.000 0.313 507 V C 1.328 177.392 176.094 -0.051 0.000 1.393 507 V CA 0.729 63.004 62.300 -0.042 0.000 1.125 507 V CB -0.334 31.470 31.823 -0.031 0.000 1.037 507 V HN 2.094 nan 8.190 nan 0.000 0.440 508 A N 0.802 123.594 122.820 -0.047 0.000 2.511 508 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 508 A C 1.372 178.901 177.584 -0.093 0.000 1.069 508 A CA 0.922 52.934 52.037 -0.041 0.000 0.763 508 A CB 0.178 19.165 19.000 -0.023 0.000 1.001 508 A HN 0.424 nan 8.150 nan 0.000 0.498 509 T N 1.322 115.789 114.554 -0.146 0.000 2.894 509 T HA 0.120 4.469 4.350 -0.000 0.000 0.258 509 T C -0.231 174.162 174.700 -0.512 0.000 1.043 509 T CA 1.456 63.321 62.100 -0.392 0.000 1.141 509 T CB -0.224 68.305 68.868 -0.565 0.000 0.873 509 T HN 0.581 nan 8.240 nan 0.000 0.449 510 Y N 1.223 121.556 120.300 0.056 0.000 2.485 510 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 510 Y C 0.252 176.229 175.900 0.129 0.000 0.998 510 Y CA -1.557 56.577 58.100 0.057 0.000 1.059 510 Y CB 1.722 40.201 38.460 0.031 0.000 1.234 510 Y HN -0.069 nan 8.280 nan 0.000 0.461 511 T N 0.675 115.345 114.554 0.194 0.000 2.912 511 T HA 0.794 5.144 4.350 -0.000 0.000 0.299 511 T C -1.390 173.313 174.700 0.005 0.000 1.052 511 T CA -0.829 61.336 62.100 0.109 0.000 0.996 511 T CB 1.005 69.872 68.868 -0.002 0.000 1.070 511 T HN 0.541 nan 8.240 nan 0.000 0.465 512 L N 2.487 123.717 121.223 0.012 0.000 2.349 512 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 512 L C -0.230 176.479 176.870 -0.267 0.000 0.996 512 L CA -0.781 53.947 54.840 -0.186 0.000 0.825 512 L CB 2.326 44.325 42.059 -0.102 0.000 1.243 512 L HN 0.806 nan 8.230 nan 0.000 0.412 513 T N 2.548 116.864 114.554 -0.396 0.000 2.779 513 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 513 T C -0.551 173.813 174.700 -0.561 0.000 0.987 513 T CA -0.279 61.628 62.100 -0.321 0.000 0.966 513 T CB 0.717 69.468 68.868 -0.195 0.000 0.933 513 T HN 0.089 nan 8.240 nan 0.000 0.442 514 F N 2.760 122.627 119.950 -0.139 0.000 2.335 514 F HA 0.447 4.974 4.527 -0.000 0.000 0.365 514 F C 0.885 176.420 175.800 -0.443 0.000 1.122 514 F CA -0.941 56.858 58.000 -0.335 0.000 1.151 514 F CB 0.668 39.531 39.000 -0.228 0.000 1.282 514 F HN 0.241 nan 8.300 nan 0.000 0.513 515 R N 3.886 124.143 120.500 -0.406 0.000 2.229 515 R HA 0.487 4.827 4.340 -0.000 0.000 0.332 515 R C -1.498 174.479 176.300 -0.539 0.000 0.989 515 R CA -0.495 55.408 56.100 -0.329 0.000 0.842 515 R CB 0.484 30.666 30.300 -0.197 0.000 1.119 515 R HN 0.388 nan 8.270 nan 0.000 0.456 516 F N 5.744 125.473 119.950 -0.369 0.000 2.405 516 F HA 0.409 4.936 4.527 -0.000 0.000 0.355 516 F C -0.055 175.589 175.800 -0.259 0.000 1.121 516 F CA -0.441 57.324 58.000 -0.393 0.000 1.112 516 F CB 0.983 39.629 39.000 -0.590 0.000 1.126 516 F HN 0.214 nan 8.300 nan 0.000 0.481 517 L N 2.746 123.874 121.223 -0.159 0.000 2.376 517 L HA 0.451 4.791 4.340 -0.000 0.000 0.258 517 L C -0.403 176.372 176.870 -0.157 0.000 1.013 517 L CA -1.238 53.557 54.840 -0.075 0.000 0.822 517 L CB 1.845 43.864 42.059 -0.067 0.000 1.388 517 L HN 0.536 nan 8.230 nan 0.000 0.413 518 N N 0.975 119.673 118.700 -0.004 0.000 2.738 518 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 518 N C 0.425 175.922 175.510 -0.021 0.000 1.047 518 N CA 0.750 53.804 53.050 0.007 0.000 0.707 518 N CB -1.265 37.209 38.487 -0.021 0.000 0.937 518 N HN 0.535 nan 8.380 nan 0.000 0.545 519 F N 1.248 121.229 119.950 0.052 0.000 2.269 519 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 519 F C 2.212 178.039 175.800 0.045 0.000 1.082 519 F CA 1.411 59.447 58.000 0.059 0.000 1.360 519 F CB -0.153 38.877 39.000 0.051 0.000 1.041 519 F HN 0.312 nan 8.300 nan 0.000 0.512 520 N N 1.016 119.835 118.700 0.199 0.000 2.519 520 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 520 N C 1.395 176.953 175.510 0.079 0.000 1.062 520 N CA 0.882 54.003 53.050 0.118 0.000 0.910 520 N CB -0.766 37.774 38.487 0.088 0.000 0.958 520 N HN 0.272 nan 8.380 nan 0.000 0.445 521 R N -0.191 120.347 120.500 0.063 0.000 2.193 521 R HA 0.113 4.453 4.340 -0.000 0.000 0.229 521 R C 0.359 176.690 176.300 0.052 0.000 1.110 521 R CA 0.273 56.398 56.100 0.041 0.000 0.988 521 R CB -0.212 30.098 30.300 0.016 0.000 0.871 521 R HN 0.279 nan 8.270 nan 0.000 0.458 522 L N 1.043 122.313 121.223 0.078 0.000 2.426 522 L HA -0.000 4.340 4.340 -0.000 0.000 0.271 522 L C 1.595 178.507 176.870 0.069 0.000 1.169 522 L CA -0.142 54.749 54.840 0.085 0.000 0.836 522 L CB 1.354 43.493 42.059 0.133 0.000 1.112 522 L HN 0.122 nan 8.230 nan 0.000 0.465 523 S N 0.280 116.015 115.700 0.057 0.000 2.496 523 S HA 0.261 4.731 4.470 -0.000 0.000 0.224 523 S C 0.659 175.285 174.600 0.042 0.000 0.996 523 S CA 0.192 58.418 58.200 0.044 0.000 0.927 523 S CB 0.252 63.473 63.200 0.036 0.000 0.774 523 S HN 0.878 nan 8.310 nan 0.000 0.524 524 G N -0.444 108.386 108.800 0.051 0.000 2.488 524 G HA2 0.499 4.459 3.960 -0.000 0.000 0.301 524 G HA3 0.499 4.459 3.960 -0.000 0.000 0.301 524 G C -0.371 174.562 174.900 0.055 0.000 1.339 524 G CA -0.459 44.668 45.100 0.044 0.000 0.803 524 G HN 0.486 nan 8.290 nan 0.000 0.482 525 G N -0.355 108.469 108.800 0.041 0.000 2.178 525 G HA2 0.465 4.425 3.960 -0.000 0.000 0.244 525 G HA3 0.465 4.425 3.960 -0.000 0.000 0.244 525 G C -0.108 174.830 174.900 0.063 0.000 1.213 525 G CA 1.032 46.157 45.100 0.043 0.000 0.912 525 G HN 0.785 nan 8.290 nan 0.000 0.474 526 T N 2.448 117.058 114.554 0.092 0.000 2.952 526 T HA 0.291 4.641 4.350 -0.000 0.000 0.305 526 T C -0.221 174.567 174.700 0.148 0.000 1.064 526 T CA -0.652 61.517 62.100 0.116 0.000 1.008 526 T CB 1.906 70.860 68.868 0.145 0.000 1.078 526 T HN 0.442 nan 8.240 nan 0.000 0.459 527 L N 3.060 124.358 121.223 0.126 0.000 2.584 527 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 527 L C -0.073 176.931 176.870 0.224 0.000 1.195 527 L CA -0.014 54.911 54.840 0.142 0.000 0.920 527 L CB -0.276 41.835 42.059 0.087 0.000 1.173 527 L HN 0.657 nan 8.230 nan 0.000 0.489 528 F N 6.062 126.071 119.950 0.098 0.000 2.678 528 F HA 0.195 4.722 4.527 -0.000 0.000 0.358 528 F C 0.437 176.306 175.800 0.114 0.000 1.256 528 F CA -0.200 57.881 58.000 0.135 0.000 1.278 528 F CB -0.548 38.552 39.000 0.166 0.000 1.681 528 F HN 0.439 nan 8.300 nan 0.000 0.661 529 K N 3.670 124.028 120.400 -0.071 0.000 2.579 529 K HA 0.209 4.529 4.320 -0.000 0.000 0.225 529 K C -0.055 176.480 176.600 -0.108 0.000 0.992 529 K CA -0.419 55.807 56.287 -0.103 0.000 1.018 529 K CB 0.514 33.004 32.500 -0.018 0.000 1.249 529 K HN 0.471 nan 8.250 nan 0.000 0.489 530 T N 0.297 114.747 114.554 -0.173 0.000 2.860 530 T HA 0.141 4.491 4.350 -0.000 0.000 0.299 530 T C 0.355 175.057 174.700 0.002 0.000 1.045 530 T CA -0.500 61.569 62.100 -0.051 0.000 1.071 530 T CB 0.748 69.660 68.868 0.072 0.000 0.985 530 T HN 0.358 nan 8.240 nan 0.000 0.537 531 D N 0.614 121.033 120.400 0.032 0.000 2.354 531 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 531 D C 0.059 176.382 176.300 0.039 0.000 1.250 531 D CA -0.395 53.619 54.000 0.024 0.000 0.911 531 D CB 0.345 41.159 40.800 0.024 0.000 1.163 531 D HN 0.437 nan 8.370 nan 0.000 0.456 532 V N 1.938 121.859 119.914 0.010 0.000 2.446 532 V HA 0.083 4.203 4.120 -0.000 0.000 0.276 532 V C 0.357 176.466 176.094 0.025 0.000 1.030 532 V CA -0.041 62.270 62.300 0.018 0.000 1.033 532 V CB -0.129 31.688 31.823 -0.010 0.000 0.993 532 V HN 0.203 nan 8.190 nan 0.000 0.477 533 L N 5.126 126.389 121.223 0.067 0.000 2.317 533 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 533 L C 0.111 176.944 176.870 -0.061 0.000 1.024 533 L CA -0.266 54.569 54.840 -0.008 0.000 0.810 533 L CB 1.925 44.083 42.059 0.165 0.000 1.240 533 L HN 0.526 nan 8.230 nan 0.000 0.427 534 T N 2.160 116.539 114.554 -0.292 0.000 2.848 534 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 534 T C -0.802 173.610 174.700 -0.479 0.000 0.995 534 T CA -0.367 61.611 62.100 -0.204 0.000 0.970 534 T CB 1.139 69.948 68.868 -0.099 0.000 0.976 534 T HN 0.140 nan 8.240 nan 0.000 0.441 535 F N 0.614 120.625 119.950 0.102 0.000 2.640 535 F HA 0.758 5.285 4.527 -0.000 0.000 0.324 535 F C 0.465 176.281 175.800 0.025 0.000 1.077 535 F CA -0.846 57.200 58.000 0.077 0.000 0.965 535 F CB 2.406 41.471 39.000 0.107 0.000 1.351 535 F HN 0.346 nan 8.300 nan 0.000 0.487 536 T N 0.766 115.461 114.554 0.235 0.000 2.952 536 T HA 0.593 4.943 4.350 -0.000 0.000 0.305 536 T C -1.781 173.005 174.700 0.144 0.000 1.064 536 T CA -0.776 61.367 62.100 0.072 0.000 1.008 536 T CB 1.634 70.533 68.868 0.053 0.000 1.078 536 T HN 0.528 nan 8.240 nan 0.000 0.459 537 Y N -0.898 119.448 120.300 0.077 0.000 2.625 537 Y HA 0.781 5.331 4.550 -0.000 0.000 0.338 537 Y C -0.986 175.012 175.900 0.164 0.000 1.123 537 Y CA -1.707 56.461 58.100 0.113 0.000 1.046 537 Y CB 0.250 38.651 38.460 -0.098 0.000 1.299 537 Y HN 0.352 nan 8.280 nan 0.000 0.464 538 V N 2.752 122.997 119.914 0.551 0.000 2.521 538 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 538 V C 0.940 177.274 176.094 0.400 0.000 1.034 538 V CA 0.375 62.875 62.300 0.332 0.000 1.045 538 V CB 0.381 32.310 31.823 0.177 0.000 0.974 538 V HN 1.047 nan 8.190 nan 0.000 0.480 539 G N 3.109 112.035 108.800 0.209 0.000 2.539 539 G HA2 0.415 4.375 3.960 -0.000 0.000 0.258 539 G HA3 0.415 4.375 3.960 -0.000 0.000 0.258 539 G C -0.250 174.715 174.900 0.109 0.000 1.202 539 G CA -0.284 44.914 45.100 0.163 0.000 0.851 539 G HN 0.740 nan 8.290 nan 0.000 0.556 540 E N 0.105 120.336 120.200 0.053 0.000 2.390 540 E HA 0.091 4.440 4.350 -0.000 0.000 0.261 540 E C 0.247 176.879 176.600 0.053 0.000 1.076 540 E CA -0.409 56.015 56.400 0.039 0.000 0.905 540 E CB 0.406 30.080 29.700 -0.043 0.000 0.984 540 E HN 0.384 nan 8.360 nan 0.000 0.427 541 N N 3.485 122.226 118.700 0.068 0.000 2.529 541 N HA 0.052 4.792 4.740 -0.000 0.000 0.278 541 N C 0.017 175.580 175.510 0.088 0.000 1.146 541 N CA -0.376 52.714 53.050 0.068 0.000 0.980 541 N CB 0.716 39.239 38.487 0.060 0.000 1.124 541 N HN 0.515 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.856 119.800 0.093 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.878 55.803 0.125 0.000 1.022 542 Q CB 0.000 28.817 28.738 0.132 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481