REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w9l_1_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 0.000 177.572 177.584 -0.021 0.000 1.274 361 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 361 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 362 P HA 0.804 nan 4.420 nan 0.000 0.280 362 P C -0.897 176.382 177.300 -0.035 0.000 1.272 362 P CA -0.501 62.581 63.100 -0.030 0.000 0.819 362 P CB 1.481 33.163 31.700 -0.029 0.000 1.122 363 I N -0.735 119.804 120.570 -0.052 0.000 2.752 363 I HA 0.217 4.387 4.170 0.000 0.000 0.290 363 I C -1.812 174.222 176.117 -0.138 0.000 1.507 363 I CA -0.164 61.089 61.300 -0.078 0.000 1.038 363 I CB 2.199 40.173 38.000 -0.044 0.000 1.390 363 I HN 0.299 nan 8.210 nan 0.000 0.435 364 T N 7.873 122.299 114.554 -0.213 0.000 2.809 364 T HA 0.588 4.938 4.350 0.000 0.000 0.284 364 T C -0.371 174.064 174.700 -0.441 0.000 0.992 364 T CA -0.362 61.558 62.100 -0.300 0.000 0.957 364 T CB 1.325 69.978 68.868 -0.358 0.000 0.942 364 T HN 0.356 nan 8.240 nan 0.000 0.439 365 L N 4.880 125.827 121.223 -0.459 0.000 2.309 365 L HA 0.800 5.140 4.340 0.000 0.000 0.282 365 L C -0.579 175.890 176.870 -0.668 0.000 1.036 365 L CA -0.804 53.585 54.840 -0.752 0.000 0.806 365 L CB 1.088 42.650 42.059 -0.829 0.000 1.220 365 L HN 0.689 nan 8.230 nan 0.000 0.429 366 W N 1.264 121.850 121.300 -1.191 0.000 2.959 366 W HA 0.345 5.005 4.660 0.000 0.000 0.358 366 W C 0.220 176.415 176.519 -0.540 0.000 1.228 366 W CA -0.762 56.124 57.345 -0.764 0.000 1.183 366 W CB 0.550 29.748 29.460 -0.437 0.000 1.467 366 W HN 0.470 nan 8.180 nan 0.000 0.578 367 T N -0.500 113.905 114.554 -0.249 0.000 3.081 367 T HA 0.440 4.790 4.350 0.000 0.000 0.255 367 T C 0.988 175.299 174.700 -0.648 0.000 1.113 367 T CA 1.106 63.074 62.100 -0.220 0.000 1.082 367 T CB -0.692 68.083 68.868 -0.155 0.000 0.939 367 T HN 2.039 nan 8.240 nan 0.000 0.506 368 G N 2.172 110.021 108.800 -1.585 0.000 2.756 368 G HA2 0.020 3.980 3.960 0.000 0.000 0.678 368 G HA3 0.020 3.980 3.960 0.000 0.000 0.678 368 G C -3.107 171.244 174.900 -0.914 0.000 1.349 368 G CA -0.642 43.448 45.100 -1.684 0.000 0.847 368 G HN 0.444 nan 8.290 nan 0.000 0.548 369 P HA 0.463 nan 4.420 nan 0.000 0.276 369 P C 0.786 178.015 177.300 -0.118 0.000 1.252 369 P CA 1.263 64.261 63.100 -0.171 0.000 0.802 369 P CB 0.767 32.402 31.700 -0.108 0.000 1.035 370 G N 1.321 110.078 108.800 -0.072 0.000 2.372 370 G HA2 -0.149 3.811 3.960 0.000 0.000 0.290 370 G HA3 -0.149 3.811 3.960 0.000 0.000 0.290 370 G C -1.999 172.873 174.900 -0.046 0.000 0.965 370 G CA -0.545 44.520 45.100 -0.058 0.000 1.263 370 G HN 0.544 nan 8.290 nan 0.000 0.498 371 P HA 0.383 nan 4.420 nan 0.000 0.274 371 P C 0.554 177.841 177.300 -0.022 0.000 1.231 371 P CA -0.206 62.878 63.100 -0.027 0.000 0.790 371 P CB 1.025 32.727 31.700 0.004 0.000 0.951 372 S N 1.004 116.693 115.700 -0.019 0.000 2.600 372 S HA 0.209 4.679 4.470 0.000 0.000 0.265 372 S C 0.838 175.428 174.600 -0.018 0.000 1.325 372 S CA -0.555 57.636 58.200 -0.014 0.000 1.002 372 S CB -0.052 63.148 63.200 0.001 0.000 0.921 372 S HN 0.316 nan 8.310 nan 0.000 0.554 373 I N 3.057 123.605 120.570 -0.036 0.000 2.574 373 I HA 0.016 4.186 4.170 0.000 0.000 0.291 373 I C 0.566 176.630 176.117 -0.089 0.000 1.131 373 I CA -0.112 61.147 61.300 -0.068 0.000 1.352 373 I CB -0.496 37.442 38.000 -0.103 0.000 1.431 373 I HN 0.595 nan 8.210 nan 0.000 0.543 374 N N 3.799 122.474 118.700 -0.040 0.000 2.160 374 N HA 0.130 4.870 4.740 0.000 0.000 0.226 374 N C 0.135 175.702 175.510 0.094 0.000 1.256 374 N CA -0.301 52.769 53.050 0.033 0.000 0.890 374 N CB 0.766 39.291 38.487 0.063 0.000 1.116 374 N HN 0.434 nan 8.380 nan 0.000 0.517 375 G N 0.120 108.929 108.800 0.014 0.000 2.370 375 G HA2 0.571 4.531 3.960 0.000 0.000 0.317 375 G HA3 0.571 4.531 3.960 0.000 0.000 0.317 375 G C -1.412 173.448 174.900 -0.067 0.000 1.162 375 G CA -0.500 44.648 45.100 0.079 0.000 0.922 375 G HN 0.116 nan 8.290 nan 0.000 0.454 376 F N 1.794 121.706 119.950 -0.064 0.000 2.420 376 F HA 0.545 5.072 4.527 0.000 0.000 0.342 376 F C 0.514 176.226 175.800 -0.147 0.000 1.113 376 F CA -0.580 57.359 58.000 -0.102 0.000 1.059 376 F CB 1.980 40.941 39.000 -0.064 0.000 1.128 376 F HN 0.166 nan 8.300 nan 0.000 0.475 377 I N 3.651 124.161 120.570 -0.101 0.000 2.436 377 I HA 0.253 4.423 4.170 0.000 0.000 0.289 377 I C -0.306 175.782 176.117 -0.047 0.000 1.010 377 I CA -0.947 60.266 61.300 -0.145 0.000 1.098 377 I CB 1.512 39.243 38.000 -0.449 0.000 1.266 377 I HN 0.621 nan 8.210 nan 0.000 0.434 378 N N 4.849 123.555 118.700 0.011 0.000 2.727 378 N HA -0.195 4.545 4.740 0.000 0.000 0.249 378 N C -0.584 174.968 175.510 0.070 0.000 1.048 378 N CA 1.068 54.135 53.050 0.028 0.000 0.714 378 N CB -0.721 37.770 38.487 0.007 0.000 0.959 378 N HN 0.845 nan 8.380 nan 0.000 0.544 379 D N -2.353 118.141 120.400 0.158 0.000 3.012 379 D HA -0.146 4.494 4.640 0.000 0.000 0.222 379 D C -0.433 176.048 176.300 0.302 0.000 1.167 379 D CA 1.626 55.784 54.000 0.264 0.000 0.854 379 D CB -1.617 39.247 40.800 0.107 0.000 1.107 379 D HN 0.455 nan 8.370 nan 0.000 0.421 380 T N 0.455 115.094 114.554 0.142 0.000 2.841 380 T HA 0.479 4.829 4.350 0.000 0.000 0.285 380 T C -2.709 171.718 174.700 -0.454 0.000 0.991 380 T CA -1.392 60.648 62.100 -0.099 0.000 0.966 380 T CB 2.834 71.656 68.868 -0.076 0.000 0.962 380 T HN -0.245 nan 8.240 nan 0.000 0.438 381 P HA 0.187 nan 4.420 nan 0.000 0.270 381 P C 0.765 177.804 177.300 -0.435 0.000 1.242 381 P CA -0.296 62.266 63.100 -0.897 0.000 0.768 381 P CB 0.556 31.768 31.700 -0.813 0.000 0.820 382 V N 1.659 121.340 119.914 -0.388 0.000 3.562 382 V HA 0.310 4.430 4.120 0.000 0.000 0.270 382 V C 0.486 176.456 176.094 -0.206 0.000 1.418 382 V CA 0.461 62.585 62.300 -0.293 0.000 1.033 382 V CB 0.044 31.590 31.823 -0.461 0.000 0.820 382 V HN 0.163 nan 8.190 nan 0.000 0.441 383 I N 2.814 123.272 120.570 -0.187 0.000 2.474 383 I HA 0.517 4.687 4.170 0.000 0.000 0.294 383 I C 0.063 176.195 176.117 0.026 0.000 1.005 383 I CA -0.597 60.694 61.300 -0.015 0.000 1.113 383 I CB 1.853 39.888 38.000 0.058 0.000 1.289 383 I HN 0.449 nan 8.210 nan 0.000 0.436 384 R N 4.531 125.065 120.500 0.055 0.000 2.204 384 R HA 0.549 4.889 4.340 0.000 0.000 0.341 384 R C -1.314 175.012 176.300 0.043 0.000 1.035 384 R CA -0.302 55.816 56.100 0.030 0.000 0.887 384 R CB 0.297 30.596 30.300 -0.000 0.000 1.114 384 R HN 0.531 nan 8.270 nan 0.000 0.473 385 C N 4.969 124.291 119.300 0.037 0.000 2.255 385 C HA 0.349 4.809 4.460 0.000 0.000 0.326 385 C C -0.288 174.606 174.990 -0.161 0.000 1.258 385 C CA -0.897 58.066 59.018 -0.092 0.000 1.676 385 C CB -0.837 26.956 27.740 0.089 0.000 2.314 385 C HN 0.825 nan 8.230 nan 0.000 0.509 386 F N 5.043 124.750 119.950 -0.405 0.000 2.404 386 F HA 0.714 5.241 4.527 0.000 0.000 0.358 386 F C -0.246 175.382 175.800 -0.286 0.000 1.120 386 F CA -0.552 57.280 58.000 -0.280 0.000 1.144 386 F CB 0.138 38.990 39.000 -0.247 0.000 1.133 386 F HN 0.481 nan 8.300 nan 0.000 0.495 387 I N 6.848 127.032 120.570 -0.643 0.000 2.569 387 I HA 0.292 4.462 4.170 0.000 0.000 0.290 387 I C -1.365 174.640 176.117 -0.186 0.000 1.088 387 I CA -0.792 60.352 61.300 -0.259 0.000 1.047 387 I CB 1.917 39.947 38.000 0.051 0.000 1.237 387 I HN 0.596 nan 8.210 nan 0.000 0.421 388 C N 7.929 127.222 119.300 -0.011 0.000 2.432 388 C HA 0.572 5.032 4.460 0.000 0.000 0.334 388 C C -0.747 174.340 174.990 0.161 0.000 1.155 388 C CA -0.415 58.657 59.018 0.090 0.000 1.335 388 C CB 0.332 28.157 27.740 0.140 0.000 1.964 388 C HN 0.706 nan 8.230 nan 0.000 0.444 389 L N 6.234 127.538 121.223 0.136 0.000 2.277 389 L HA 0.403 4.743 4.340 0.000 0.000 0.284 389 L C 0.237 177.083 176.870 -0.039 0.000 1.028 389 L CA 0.188 55.082 54.840 0.091 0.000 0.835 389 L CB 1.420 43.579 42.059 0.168 0.000 1.215 389 L HN 0.625 nan 8.230 nan 0.000 0.425 390 T N 2.453 116.976 114.554 -0.051 0.000 2.756 390 T HA 0.357 4.707 4.350 0.000 0.000 0.290 390 T C -0.127 174.518 174.700 -0.092 0.000 0.985 390 T CA -0.478 61.571 62.100 -0.085 0.000 0.955 390 T CB 1.182 70.011 68.868 -0.065 0.000 0.930 390 T HN 0.346 nan 8.240 nan 0.000 0.451 391 R N 3.094 123.539 120.500 -0.090 0.000 2.255 391 R HA 0.481 4.821 4.340 0.000 0.000 0.326 391 R C -0.675 175.594 176.300 -0.052 0.000 0.986 391 R CA -0.145 55.910 56.100 -0.075 0.000 0.847 391 R CB 0.253 30.516 30.300 -0.061 0.000 1.111 391 R HN 0.544 nan 8.270 nan 0.000 0.452 392 D N 0.747 121.122 120.400 -0.042 0.000 2.540 392 D HA 0.122 4.762 4.640 0.000 0.000 0.229 392 D C 0.970 177.258 176.300 -0.019 0.000 1.258 392 D CA 0.415 54.399 54.000 -0.027 0.000 1.158 392 D CB 0.270 41.057 40.800 -0.022 0.000 1.178 392 D HN 0.542 nan 8.370 nan 0.000 0.541 393 S N -0.479 115.213 115.700 -0.013 0.000 2.368 393 S HA -0.161 4.309 4.470 0.000 0.000 0.224 393 S C 1.462 176.062 174.600 -0.000 0.000 1.029 393 S CA 1.897 60.092 58.200 -0.007 0.000 0.988 393 S CB -0.177 63.020 63.200 -0.006 0.000 0.838 393 S HN 0.383 nan 8.310 nan 0.000 0.462 394 N N -0.724 117.976 118.700 0.001 0.000 2.354 394 N HA 0.321 5.061 4.740 0.000 0.000 0.253 394 N C -0.255 175.263 175.510 0.014 0.000 1.096 394 N CA -0.056 53.001 53.050 0.012 0.000 0.820 394 N CB 0.149 38.646 38.487 0.016 0.000 1.610 394 N HN 0.336 nan 8.380 nan 0.000 0.501 395 L N 1.289 122.509 121.223 -0.005 0.000 2.379 395 L HA 0.529 4.869 4.340 0.000 0.000 0.269 395 L C -0.366 176.443 176.870 -0.101 0.000 1.084 395 L CA -1.062 53.761 54.840 -0.028 0.000 0.802 395 L CB 1.894 43.941 42.059 -0.020 0.000 1.175 395 L HN -0.204 nan 8.230 nan 0.000 0.448 396 V N 0.642 120.409 119.914 -0.245 0.000 2.435 396 V HA 0.305 4.425 4.120 0.000 0.000 0.290 396 V C 0.055 175.917 176.094 -0.386 0.000 1.030 396 V CA -0.436 61.633 62.300 -0.384 0.000 0.881 396 V CB 1.670 33.075 31.823 -0.696 0.000 0.983 396 V HN 0.747 nan 8.190 nan 0.000 0.445 397 T N 4.567 119.004 114.554 -0.195 0.000 2.749 397 T HA 0.425 4.775 4.350 0.000 0.000 0.287 397 T C -0.171 174.521 174.700 -0.013 0.000 0.970 397 T CA -0.277 61.771 62.100 -0.086 0.000 0.980 397 T CB 1.257 70.110 68.868 -0.025 0.000 0.924 397 T HN 0.364 nan 8.240 nan 0.000 0.456 398 V N 5.324 125.292 119.914 0.091 0.000 2.432 398 V HA 0.335 4.455 4.120 0.000 0.000 0.271 398 V C 0.496 176.761 176.094 0.285 0.000 1.046 398 V CA -0.802 61.659 62.300 0.268 0.000 0.945 398 V CB 0.719 32.825 31.823 0.472 0.000 0.992 398 V HN 0.783 nan 8.190 nan 0.000 0.471 399 N N 3.731 122.583 118.700 0.253 0.000 2.443 399 N HA 0.708 5.448 4.740 0.000 0.000 0.269 399 N C -0.878 174.797 175.510 0.275 0.000 0.985 399 N CA -0.057 53.136 53.050 0.238 0.000 0.921 399 N CB 2.054 40.671 38.487 0.217 0.000 1.195 399 N HN 0.815 nan 8.380 nan 0.000 0.492 400 A N 1.940 124.901 122.820 0.235 0.000 2.572 400 A HA 0.740 5.060 4.320 0.000 0.000 0.295 400 A C -1.047 176.509 177.584 -0.047 0.000 1.072 400 A CA -0.560 51.513 52.037 0.061 0.000 0.691 400 A CB 1.332 20.260 19.000 -0.120 0.000 1.291 400 A HN 0.658 nan 8.150 nan 0.000 0.404 401 S N -0.287 115.219 115.700 -0.324 0.000 2.579 401 S HA 0.903 5.373 4.470 0.000 0.000 0.272 401 S C -1.247 172.943 174.600 -0.682 0.000 1.141 401 S CA -0.637 57.385 58.200 -0.297 0.000 0.843 401 S CB 1.096 64.221 63.200 -0.125 0.000 1.122 401 S HN 0.800 nan 8.310 nan 0.000 0.468 402 F N 0.011 119.918 119.950 -0.071 0.000 2.578 402 F HA 0.720 5.247 4.527 0.000 0.000 0.311 402 F C -0.699 174.942 175.800 -0.266 0.000 1.094 402 F CA -0.925 56.986 58.000 -0.149 0.000 0.923 402 F CB 2.472 41.358 39.000 -0.190 0.000 1.230 402 F HN 0.499 nan 8.300 nan 0.000 0.450 403 V N 1.907 121.811 119.914 -0.017 0.000 2.525 403 V HA 0.657 4.777 4.120 0.000 0.000 0.299 403 V C 0.154 176.287 176.094 0.065 0.000 1.034 403 V CA -0.890 61.383 62.300 -0.046 0.000 0.863 403 V CB 1.707 33.515 31.823 -0.026 0.000 0.999 403 V HN 0.937 nan 8.190 nan 0.000 0.423 404 G N 3.440 112.351 108.800 0.186 0.000 2.467 404 G HA2 0.588 4.548 3.960 0.000 0.000 0.257 404 G HA3 0.588 4.548 3.960 0.000 0.000 0.257 404 G C -0.571 174.438 174.900 0.181 0.000 1.227 404 G CA -0.087 45.221 45.100 0.346 0.000 0.835 404 G HN 0.568 nan 8.290 nan 0.000 0.556 405 E N -0.259 120.020 120.200 0.133 0.000 2.392 405 E HA 0.594 4.944 4.350 0.000 0.000 0.269 405 E C 0.775 177.417 176.600 0.071 0.000 0.924 405 E CA 0.224 56.666 56.400 0.070 0.000 0.784 405 E CB 1.889 31.600 29.700 0.018 0.000 1.292 405 E HN 0.999 nan 8.360 nan 0.000 0.447 406 G N 1.130 109.951 108.800 0.036 0.000 2.591 406 G HA2 -0.391 3.569 3.960 0.000 0.000 0.298 406 G HA3 -0.391 3.569 3.960 0.000 0.000 0.298 406 G C 0.932 175.845 174.900 0.021 0.000 1.195 406 G CA 0.634 45.747 45.100 0.022 0.000 0.989 406 G HN 0.703 nan 8.290 nan 0.000 0.551 407 G N -1.314 107.495 108.800 0.014 0.000 2.498 407 G HA2 0.090 4.050 3.960 0.000 0.000 0.219 407 G HA3 0.090 4.050 3.960 0.000 0.000 0.219 407 G C 1.316 176.099 174.900 -0.195 0.000 1.119 407 G CA 1.597 46.647 45.100 -0.084 0.000 0.766 407 G HN 0.633 nan 8.290 nan 0.000 0.552 408 Y N -0.594 119.644 120.300 -0.103 0.000 2.493 408 Y HA 0.286 4.836 4.550 0.000 0.000 0.275 408 Y C 2.466 178.377 175.900 0.017 0.000 1.183 408 Y CA -0.318 57.717 58.100 -0.109 0.000 1.258 408 Y CB 0.245 38.608 38.460 -0.162 0.000 1.108 408 Y HN 0.082 nan 8.280 nan 0.000 0.521 409 R N 0.663 121.231 120.500 0.113 0.000 2.073 409 R HA -0.047 4.293 4.340 0.000 0.000 0.234 409 R C 0.003 176.379 176.300 0.126 0.000 1.134 409 R CA 1.212 57.384 56.100 0.120 0.000 0.952 409 R CB -0.015 30.322 30.300 0.061 0.000 0.850 409 R HN 0.193 nan 8.270 nan 0.000 0.433 410 I N 1.781 122.381 120.570 0.049 0.000 2.404 410 I HA 0.222 4.392 4.170 0.000 0.000 0.293 410 I C -0.500 175.594 176.117 -0.038 0.000 0.992 410 I CA -1.177 60.148 61.300 0.042 0.000 1.149 410 I CB 2.030 40.037 38.000 0.012 0.000 1.315 410 I HN -0.083 nan 8.210 nan 0.000 0.446 411 V N 2.431 122.344 119.914 -0.001 0.000 2.667 411 V HA 0.800 4.920 4.120 0.000 0.000 0.308 411 V C 0.054 176.136 176.094 -0.020 0.000 1.048 411 V CA -0.456 61.779 62.300 -0.108 0.000 0.928 411 V CB 1.502 33.233 31.823 -0.153 0.000 1.004 411 V HN 0.816 nan 8.190 nan 0.000 0.444 412 S N 2.067 117.723 115.700 -0.074 0.000 2.704 412 S HA 0.687 5.157 4.470 0.000 0.000 0.305 412 S C -2.044 172.577 174.600 0.034 0.000 1.107 412 S CA -1.601 56.591 58.200 -0.013 0.000 0.993 412 S CB 1.655 64.825 63.200 -0.049 0.000 1.110 412 S HN 0.561 nan 8.310 nan 0.000 0.534 413 P HA -0.043 nan 4.420 nan 0.000 0.221 413 P C 1.277 178.623 177.300 0.077 0.000 1.145 413 P CA 1.464 64.625 63.100 0.101 0.000 0.795 413 P CB -0.400 31.340 31.700 0.068 0.000 0.775 414 T N -4.971 109.589 114.554 0.010 0.000 3.129 414 T HA 0.057 4.407 4.350 0.000 0.000 0.251 414 T C 0.800 175.455 174.700 -0.075 0.000 1.117 414 T CA -0.311 61.780 62.100 -0.016 0.000 1.034 414 T CB -0.692 68.159 68.868 -0.029 0.000 0.968 414 T HN -0.037 nan 8.240 nan 0.000 0.526 415 Q N 3.400 123.104 119.800 -0.160 0.000 2.286 415 Q HA 0.220 4.560 4.340 0.000 0.000 0.290 415 Q C 0.146 175.968 176.000 -0.295 0.000 1.049 415 Q CA -0.141 55.437 55.803 -0.374 0.000 0.923 415 Q CB 0.491 28.761 28.738 -0.780 0.000 1.183 415 Q HN 0.532 nan 8.270 nan 0.000 0.383 416 S N 4.143 119.735 115.700 -0.179 0.000 2.584 416 S HA 0.278 4.748 4.470 0.000 0.000 0.273 416 S C -0.094 174.548 174.600 0.070 0.000 1.311 416 S CA -0.968 57.221 58.200 -0.018 0.000 1.034 416 S CB 0.989 64.199 63.200 0.016 0.000 0.939 416 S HN 0.771 nan 8.310 nan 0.000 0.513 417 Q N 1.550 121.459 119.800 0.183 0.000 2.474 417 Q HA 0.329 4.669 4.340 0.000 0.000 0.256 417 Q C -0.570 175.612 176.000 0.303 0.000 1.048 417 Q CA -0.107 55.850 55.803 0.256 0.000 0.922 417 Q CB -0.146 28.698 28.738 0.177 0.000 1.288 417 Q HN 0.906 nan 8.270 nan 0.000 0.484 418 F N -2.711 117.377 119.950 0.230 0.000 2.693 418 F HA 0.641 5.168 4.527 0.000 0.000 0.309 418 F C -1.363 174.560 175.800 0.204 0.000 1.129 418 F CA -1.086 57.013 58.000 0.166 0.000 0.948 418 F CB 1.260 40.327 39.000 0.112 0.000 1.315 418 F HN 0.385 nan 8.300 nan 0.000 0.447 419 S N 1.804 117.713 115.700 0.348 0.000 2.454 419 S HA 0.715 5.185 4.470 0.000 0.000 0.306 419 S C -0.895 173.896 174.600 0.318 0.000 1.100 419 S CA -0.690 57.645 58.200 0.226 0.000 1.087 419 S CB 1.219 64.477 63.200 0.097 0.000 1.019 419 S HN 0.599 nan 8.310 nan 0.000 0.480 420 L N 4.691 126.114 121.223 0.334 0.000 2.277 420 L HA 0.531 4.871 4.340 0.000 0.000 0.284 420 L C -0.724 176.271 176.870 0.208 0.000 1.028 420 L CA -0.282 54.747 54.840 0.314 0.000 0.835 420 L CB 0.540 42.865 42.059 0.443 0.000 1.215 420 L HN 0.497 nan 8.230 nan 0.000 0.425 421 I N 3.797 124.426 120.570 0.098 0.000 2.331 421 I HA 0.341 4.511 4.170 0.000 0.000 0.292 421 I C 0.036 176.119 176.117 -0.057 0.000 0.998 421 I CA -0.332 60.968 61.300 -0.000 0.000 1.267 421 I CB 1.494 39.475 38.000 -0.033 0.000 1.386 421 I HN 0.510 nan 8.210 nan 0.000 0.476 422 M N 5.945 125.470 119.600 -0.126 0.000 2.113 422 M HA 0.364 4.844 4.480 0.000 0.000 0.352 422 M C -0.540 175.498 176.300 -0.437 0.000 1.170 422 M CA -0.261 54.831 55.300 -0.347 0.000 1.053 422 M CB 0.886 33.241 32.600 -0.408 0.000 1.601 422 M HN 0.482 nan 8.290 nan 0.000 0.459 423 E N 2.817 122.727 120.200 -0.483 0.000 2.151 423 E HA 0.522 4.872 4.350 0.000 0.000 0.275 423 E C -1.515 174.825 176.600 -0.433 0.000 0.936 423 E CA -0.333 55.873 56.400 -0.323 0.000 0.777 423 E CB 1.597 31.194 29.700 -0.171 0.000 1.108 423 E HN 0.377 nan 8.360 nan 0.000 0.401 424 F N 1.840 121.831 119.950 0.069 0.000 2.522 424 F HA 0.193 4.720 4.527 0.000 0.000 0.324 424 F C 0.619 176.521 175.800 0.168 0.000 1.077 424 F CA -1.148 56.937 58.000 0.143 0.000 0.944 424 F CB 1.148 40.264 39.000 0.194 0.000 1.175 424 F HN 0.401 nan 8.300 nan 0.000 0.468 425 D N 0.669 121.299 120.400 0.384 0.000 2.414 425 D HA 0.024 4.664 4.640 0.000 0.000 0.251 425 D C 1.031 177.478 176.300 0.245 0.000 1.252 425 D CA -0.386 53.764 54.000 0.251 0.000 0.999 425 D CB 0.343 41.294 40.800 0.253 0.000 1.093 425 D HN 0.583 nan 8.370 nan 0.000 0.515 426 Q N -0.463 119.315 119.800 -0.037 0.000 2.437 426 Q HA -0.108 4.232 4.340 0.000 0.000 0.210 426 Q C 0.625 176.464 176.000 -0.268 0.000 0.972 426 Q CA 1.109 56.783 55.803 -0.216 0.000 0.903 426 Q CB -0.500 27.906 28.738 -0.554 0.000 0.967 426 Q HN 0.553 nan 8.270 nan 0.000 0.486 427 F N 0.203 120.305 119.950 0.252 0.000 2.639 427 F HA 0.476 5.003 4.527 0.000 0.000 0.302 427 F C 1.390 177.328 175.800 0.231 0.000 1.097 427 F CA -0.019 58.104 58.000 0.204 0.000 1.294 427 F CB 0.625 39.711 39.000 0.145 0.000 1.027 427 F HN 0.196 nan 8.300 nan 0.000 0.550 428 G N 0.472 109.482 108.800 0.350 0.000 2.148 428 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 428 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 428 G C 0.124 175.348 174.900 0.539 0.000 0.981 428 G CA -0.345 44.912 45.100 0.262 0.000 0.670 428 G HN 0.410 nan 8.290 nan 0.000 0.528 429 Q N -0.401 119.774 119.800 0.626 0.000 2.279 429 Q HA 0.575 4.915 4.340 0.000 0.000 0.256 429 Q C 0.269 176.676 176.000 0.679 0.000 0.937 429 Q CA -0.908 55.324 55.803 0.715 0.000 0.933 429 Q CB 1.942 30.986 28.738 0.509 0.000 1.189 429 Q HN 0.300 nan 8.270 nan 0.000 0.417 430 L N 3.345 124.982 121.223 0.690 0.000 2.499 430 L HA 0.075 4.415 4.340 0.000 0.000 0.273 430 L C -0.401 176.528 176.870 0.099 0.000 1.195 430 L CA 1.041 56.006 54.840 0.209 0.000 0.882 430 L CB 0.243 42.252 42.059 -0.083 0.000 1.133 430 L HN 0.642 nan 8.230 nan 0.000 0.483 431 M N 2.958 122.531 119.600 -0.044 0.000 2.267 431 M HA 0.209 4.689 4.480 0.000 0.000 0.303 431 M C 1.415 177.674 176.300 -0.069 0.000 1.164 431 M CA 0.018 55.310 55.300 -0.013 0.000 1.060 431 M CB 1.233 33.819 32.600 -0.023 0.000 1.455 431 M HN 0.752 nan 8.290 nan 0.000 0.483 432 S N -1.594 114.079 115.700 -0.044 0.000 2.562 432 S HA -0.043 4.428 4.470 0.000 0.000 0.221 432 S C 1.252 175.779 174.600 -0.122 0.000 0.975 432 S CA 0.826 58.983 58.200 -0.072 0.000 0.918 432 S CB -0.729 62.445 63.200 -0.043 0.000 0.772 432 S HN 0.854 nan 8.310 nan 0.000 0.531 433 T N -1.195 113.291 114.554 -0.114 0.000 3.065 433 T HA 0.369 4.719 4.350 0.000 0.000 0.252 433 T C 1.127 175.743 174.700 -0.140 0.000 1.099 433 T CA 0.185 62.213 62.100 -0.121 0.000 1.063 433 T CB -0.276 68.542 68.868 -0.083 0.000 0.948 433 T HN 0.438 nan 8.240 nan 0.000 0.506 434 G N 1.246 109.953 108.800 -0.155 0.000 2.621 434 G HA2 0.289 4.249 3.960 0.000 0.000 0.271 434 G HA3 0.289 4.249 3.960 0.000 0.000 0.271 434 G C 0.430 175.258 174.900 -0.119 0.000 1.236 434 G CA -0.631 44.386 45.100 -0.137 0.000 0.958 434 G HN 0.201 nan 8.290 nan 0.000 0.512 435 N N -1.149 117.528 118.700 -0.038 0.000 2.244 435 N HA -0.025 4.715 4.740 0.000 0.000 0.183 435 N C 0.453 176.038 175.510 0.126 0.000 1.016 435 N CA 0.778 53.865 53.050 0.061 0.000 0.866 435 N CB 0.011 38.573 38.487 0.125 0.000 0.980 435 N HN 0.368 nan 8.380 nan 0.000 0.430 436 I N 0.802 121.395 120.570 0.038 0.000 2.378 436 I HA 0.275 4.445 4.170 0.000 0.000 0.291 436 I C -0.690 175.340 176.117 -0.144 0.000 0.992 436 I CA -0.775 60.528 61.300 0.006 0.000 1.154 436 I CB 1.420 39.417 38.000 -0.006 0.000 1.315 436 I HN 0.193 nan 8.210 nan 0.000 0.448 437 N N 1.727 120.356 118.700 -0.118 0.000 3.039 437 N HA 0.215 4.955 4.740 0.000 0.000 0.257 437 N C 0.264 175.723 175.510 -0.085 0.000 1.497 437 N CA -0.584 52.369 53.050 -0.162 0.000 0.861 437 N CB 0.850 39.239 38.487 -0.164 0.000 1.479 437 N HN 0.312 nan 8.380 nan 0.000 0.547 438 S N -2.101 113.570 115.700 -0.048 0.000 2.537 438 S HA -0.154 4.316 4.470 0.000 0.000 0.240 438 S C 1.278 175.926 174.600 0.079 0.000 0.981 438 S CA 1.211 59.446 58.200 0.059 0.000 0.948 438 S CB -1.423 61.835 63.200 0.096 0.000 0.759 438 S HN 0.808 nan 8.310 nan 0.000 0.531 439 T N -0.354 114.226 114.554 0.043 0.000 3.072 439 T HA 0.076 4.426 4.350 0.000 0.000 0.266 439 T C 0.937 175.698 174.700 0.102 0.000 1.127 439 T CA 0.764 62.903 62.100 0.065 0.000 1.107 439 T CB -0.749 68.141 68.868 0.037 0.000 0.910 439 T HN 0.657 nan 8.240 nan 0.000 0.513 440 T N -0.492 114.130 114.554 0.113 0.000 2.940 440 T HA 0.462 4.812 4.350 0.000 0.000 0.288 440 T C -0.283 174.508 174.700 0.151 0.000 1.045 440 T CA -0.716 61.456 62.100 0.121 0.000 1.018 440 T CB 1.368 70.306 68.868 0.117 0.000 1.151 440 T HN 0.028 nan 8.240 nan 0.000 0.529 441 T N 3.236 117.867 114.554 0.128 0.000 2.792 441 T HA 0.211 4.561 4.350 0.000 0.000 0.286 441 T C -0.791 174.051 174.700 0.236 0.000 0.970 441 T CA -0.065 62.117 62.100 0.136 0.000 1.187 441 T CB -0.688 68.212 68.868 0.053 0.000 0.915 441 T HN 0.558 nan 8.240 nan 0.000 0.529 442 W N 2.309 123.625 121.300 0.026 0.000 3.425 442 W HA 0.510 5.170 4.660 0.000 0.000 0.318 442 W C -0.390 176.165 176.519 0.058 0.000 1.201 442 W CA -0.615 56.745 57.345 0.024 0.000 1.212 442 W CB 1.834 31.322 29.460 0.046 0.000 1.355 442 W HN 0.949 nan 8.180 nan 0.000 0.515 443 G N 2.389 110.768 108.800 -0.701 0.000 2.336 443 G HA2 0.126 4.086 3.960 0.000 0.000 0.286 443 G HA3 0.126 4.086 3.960 0.000 0.000 0.286 443 G C -1.817 172.720 174.900 -0.606 0.000 1.269 443 G CA -0.946 43.806 45.100 -0.579 0.000 0.873 443 G HN 0.483 nan 8.290 nan 0.000 0.494 444 E N 0.237 120.248 120.200 -0.316 0.000 2.283 444 E HA 0.424 4.774 4.350 0.000 0.000 0.278 444 E C -0.288 176.193 176.600 -0.198 0.000 1.027 444 E CA -0.520 55.703 56.400 -0.295 0.000 0.843 444 E CB 0.877 30.570 29.700 -0.012 0.000 1.062 444 E HN 0.427 nan 8.360 nan 0.000 0.401 445 K N 5.734 125.865 120.400 -0.448 0.000 2.253 445 K HA 0.303 4.623 4.320 0.000 0.000 0.277 445 K C -2.411 174.015 176.600 -0.291 0.000 1.053 445 K CA -2.090 53.871 56.287 -0.543 0.000 0.892 445 K CB 0.876 32.558 32.500 -1.364 0.000 1.102 445 K HN 0.290 nan 8.250 nan 0.000 0.469 446 P HA -0.031 nan 4.420 nan 0.000 0.271 446 P C -1.051 176.227 177.300 -0.037 0.000 1.216 446 P CA -0.358 62.722 63.100 -0.033 0.000 0.776 446 P CB 0.362 32.074 31.700 0.020 0.000 0.881 447 W N 3.053 124.278 121.300 -0.124 0.000 2.347 447 W HA 0.320 4.980 4.660 0.000 0.000 0.333 447 W C 1.206 177.681 176.519 -0.073 0.000 1.383 447 W CA 2.257 59.537 57.345 -0.108 0.000 1.283 447 W CB -0.107 29.303 29.460 -0.084 0.000 1.253 447 W HN 0.802 nan 8.180 nan 0.000 0.563 448 G N 3.283 111.760 108.800 -0.537 0.000 2.238 448 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 448 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 448 G C -0.413 174.355 174.900 -0.220 0.000 0.996 448 G CA 0.116 44.971 45.100 -0.408 0.000 0.632 448 G HN 1.064 nan 8.290 nan 0.000 0.503 449 N N -1.355 117.250 118.700 -0.158 0.000 3.039 449 N HA 0.537 5.277 4.740 0.000 0.000 0.257 449 N C -0.380 175.123 175.510 -0.012 0.000 1.497 449 N CA -0.774 52.235 53.050 -0.067 0.000 0.861 449 N CB 0.186 38.667 38.487 -0.009 0.000 1.479 449 N HN -0.142 nan 8.380 nan 0.000 0.547 450 N N -0.853 117.908 118.700 0.103 0.000 2.273 450 N HA 0.115 4.855 4.740 0.000 0.000 0.231 450 N C -0.477 175.261 175.510 0.380 0.000 1.134 450 N CA 0.015 53.261 53.050 0.326 0.000 0.856 450 N CB -0.059 38.598 38.487 0.283 0.000 1.068 450 N HN 0.808 nan 8.380 nan 0.000 0.510 451 T N -2.117 112.579 114.554 0.237 0.000 2.766 451 T HA 0.373 4.723 4.350 0.000 0.000 0.295 451 T C 0.394 175.291 174.700 0.327 0.000 1.024 451 T CA -0.407 61.815 62.100 0.203 0.000 1.018 451 T CB 1.254 70.193 68.868 0.117 0.000 1.002 451 T HN -0.192 nan 8.240 nan 0.000 0.532 452 V N 2.531 122.578 119.914 0.221 0.000 2.376 452 V HA 0.323 4.443 4.120 0.000 0.000 0.287 452 V C -0.373 175.804 176.094 0.138 0.000 1.015 452 V CA -0.845 61.589 62.300 0.222 0.000 0.834 452 V CB 1.376 33.255 31.823 0.093 0.000 1.001 452 V HN 0.830 nan 8.190 nan 0.000 0.428 453 Q N 6.890 126.768 119.800 0.131 0.000 2.360 453 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 453 Q C -1.783 174.358 176.000 0.234 0.000 0.975 453 Q CA -1.898 53.995 55.803 0.151 0.000 0.912 453 Q CB 2.107 30.930 28.738 0.142 0.000 1.212 453 Q HN 0.465 nan 8.270 nan 0.000 0.452 454 P HA -0.037 nan 4.420 nan 0.000 0.235 454 P C 0.307 177.810 177.300 0.338 0.000 1.177 454 P CA 0.242 63.531 63.100 0.315 0.000 0.785 454 P CB 0.582 32.409 31.700 0.211 0.000 0.885 455 R N 1.912 122.527 120.500 0.192 0.000 2.404 455 R HA 0.183 4.523 4.340 0.000 0.000 0.315 455 R C -2.125 174.040 176.300 -0.225 0.000 1.032 455 R CA -1.438 54.673 56.100 0.018 0.000 0.992 455 R CB -0.130 30.176 30.300 0.011 0.000 0.959 455 R HN 0.067 nan 8.270 nan 0.000 0.428 456 P HA 0.063 nan 4.420 nan 0.000 0.272 456 P C -0.988 175.697 177.300 -1.025 0.000 1.223 456 P CA -0.273 61.975 63.100 -1.419 0.000 0.784 456 P CB 1.276 32.471 31.700 -0.843 0.000 0.923 457 S N -0.644 114.222 115.700 -1.390 0.000 2.564 457 S HA 0.352 4.822 4.470 0.000 0.000 0.274 457 S C 0.916 175.261 174.600 -0.424 0.000 1.124 457 S CA -0.478 57.325 58.200 -0.661 0.000 0.869 457 S CB 0.399 63.320 63.200 -0.464 0.000 1.105 457 S HN 0.653 nan 8.310 nan 0.000 0.472 458 H N 1.008 119.986 119.070 -0.153 0.000 2.456 458 H HA -0.026 4.530 4.556 0.000 0.000 0.296 458 H C 1.739 177.112 175.328 0.074 0.000 1.079 458 H CA 2.115 58.151 56.048 -0.019 0.000 1.322 458 H CB -0.985 28.770 29.762 -0.011 0.000 1.388 458 H HN 0.606 nan 8.280 nan 0.000 0.538 459 T N -3.222 111.158 114.554 -0.290 0.000 3.007 459 T HA -0.175 4.175 4.350 0.000 0.000 0.270 459 T C 1.303 176.112 174.700 0.183 0.000 1.107 459 T CA 0.738 62.811 62.100 -0.046 0.000 1.118 459 T CB -0.442 68.371 68.868 -0.092 0.000 0.889 459 T HN 0.416 nan 8.240 nan 0.000 0.506 460 W N 2.239 123.504 121.300 -0.057 0.000 2.374 460 W HA 0.159 4.819 4.660 0.000 0.000 0.288 460 W C 2.416 178.906 176.519 -0.048 0.000 1.218 460 W CA -0.014 57.311 57.345 -0.033 0.000 1.245 460 W CB -0.669 28.807 29.460 0.026 0.000 1.126 460 W HN 0.306 nan 8.180 nan 0.000 0.545 461 K N 0.520 121.053 120.400 0.222 0.000 2.152 461 K HA -0.180 4.140 4.320 0.000 0.000 0.206 461 K C 1.817 178.404 176.600 -0.022 0.000 1.048 461 K CA 1.281 57.614 56.287 0.075 0.000 0.933 461 K CB -0.462 32.126 32.500 0.147 0.000 0.721 461 K HN 0.139 nan 8.250 nan 0.000 0.447 462 L N 0.167 121.409 121.223 0.030 0.000 2.353 462 L HA -0.186 4.154 4.340 0.000 0.000 0.220 462 L C 2.012 178.867 176.870 -0.024 0.000 1.133 462 L CA 0.438 55.283 54.840 0.009 0.000 0.798 462 L CB -0.316 41.758 42.059 0.024 0.000 0.922 462 L HN 0.335 nan 8.230 nan 0.000 0.445 463 C N -0.778 118.484 119.300 -0.064 0.000 2.618 463 C HA 0.155 4.615 4.460 0.000 0.000 0.264 463 C C 1.396 176.350 174.990 -0.061 0.000 1.334 463 C CA -0.567 58.407 59.018 -0.072 0.000 1.731 463 C CB -0.650 27.017 27.740 -0.121 0.000 1.852 463 C HN 0.296 nan 8.230 nan 0.000 0.566 464 M N 2.548 122.008 119.600 -0.233 0.000 2.255 464 M HA 0.256 4.736 4.480 0.000 0.000 0.336 464 M C -2.387 173.818 176.300 -0.159 0.000 1.135 464 M CA -2.750 52.265 55.300 -0.476 0.000 1.145 464 M CB -0.328 31.500 32.600 -1.287 0.000 1.473 464 M HN -0.124 nan 8.290 nan 0.000 0.462 465 P HA -0.004 nan 4.420 nan 0.000 0.275 465 P C -0.254 177.230 177.300 0.306 0.000 1.276 465 P CA -0.166 62.886 63.100 -0.080 0.000 0.782 465 P CB -0.109 31.208 31.700 -0.638 0.000 0.851 466 N N 3.963 122.879 118.700 0.360 0.000 2.047 466 N HA -0.170 4.570 4.740 0.000 0.000 0.292 466 N C 1.530 177.197 175.510 0.261 0.000 1.356 466 N CA 0.362 53.569 53.050 0.262 0.000 0.836 466 N CB 0.459 39.022 38.487 0.127 0.000 1.113 466 N HN 0.466 nan 8.380 nan 0.000 0.495 467 R N 3.089 123.749 120.500 0.268 0.000 2.235 467 R HA -0.068 4.272 4.340 0.000 0.000 0.213 467 R C 1.427 177.759 176.300 0.053 0.000 1.059 467 R CA 1.115 57.306 56.100 0.151 0.000 0.997 467 R CB 0.013 30.325 30.300 0.020 0.000 0.884 467 R HN 0.619 nan 8.270 nan 0.000 0.462 468 E N 0.672 120.889 120.200 0.028 0.000 2.086 468 E HA -0.068 4.282 4.350 0.000 0.000 0.190 468 E C 1.818 178.373 176.600 -0.075 0.000 0.975 468 E CA 0.767 57.156 56.400 -0.018 0.000 0.813 468 E CB 0.285 29.976 29.700 -0.015 0.000 0.768 468 E HN 0.222 nan 8.360 nan 0.000 0.457 469 V N 0.472 120.290 119.914 -0.161 0.000 2.295 469 V HA -0.219 3.901 4.120 0.000 0.000 0.246 469 V C 0.866 176.697 176.094 -0.438 0.000 1.049 469 V CA 1.493 63.564 62.300 -0.381 0.000 1.024 469 V CB -0.429 31.019 31.823 -0.626 0.000 0.648 469 V HN 0.307 nan 8.190 nan 0.000 0.447 470 Y N 0.408 120.717 120.300 0.015 0.000 2.883 470 Y HA 0.267 4.817 4.550 0.000 0.000 0.385 470 Y C 1.860 177.747 175.900 -0.021 0.000 1.067 470 Y CA -0.247 57.848 58.100 -0.008 0.000 1.682 470 Y CB -0.361 38.083 38.460 -0.026 0.000 1.606 470 Y HN 0.229 nan 8.280 nan 0.000 0.508 471 S N -1.724 114.010 115.700 0.057 0.000 2.515 471 S HA -0.020 4.450 4.470 0.000 0.000 0.231 471 S C 0.942 175.553 174.600 0.019 0.000 0.987 471 S CA 0.606 58.819 58.200 0.021 0.000 0.936 471 S CB -0.351 62.846 63.200 -0.006 0.000 0.766 471 S HN 0.461 nan 8.310 nan 0.000 0.528 472 T N -0.842 113.736 114.554 0.039 0.000 2.916 472 T HA 0.681 5.031 4.350 0.000 0.000 0.292 472 T C -3.517 171.212 174.700 0.048 0.000 1.055 472 T CA -2.329 59.788 62.100 0.027 0.000 1.009 472 T CB 1.495 70.373 68.868 0.015 0.000 1.118 472 T HN -0.117 nan 8.240 nan 0.000 0.497 473 P HA 0.492 nan 4.420 nan 0.000 0.268 473 P C -0.978 176.323 177.300 0.003 0.000 1.205 473 P CA -0.285 62.807 63.100 -0.013 0.000 0.771 473 P CB 0.423 32.096 31.700 -0.044 0.000 0.858 474 A N 2.004 124.806 122.820 -0.029 0.000 2.350 474 A HA 0.889 5.209 4.320 0.000 0.000 0.318 474 A C -0.907 176.618 177.584 -0.099 0.000 1.132 474 A CA -0.489 51.540 52.037 -0.013 0.000 0.811 474 A CB 1.495 20.539 19.000 0.073 0.000 1.313 474 A HN 0.565 nan 8.150 nan 0.000 0.454 475 A N -0.011 122.773 122.820 -0.061 0.000 2.549 475 A HA 0.800 5.120 4.320 0.000 0.000 0.297 475 A C -0.661 176.903 177.584 -0.033 0.000 1.061 475 A CA -0.412 51.570 52.037 -0.091 0.000 0.690 475 A CB 1.443 20.396 19.000 -0.079 0.000 1.287 475 A HN 0.917 nan 8.150 nan 0.000 0.402 476 T N 1.958 116.487 114.554 -0.041 0.000 2.890 476 T HA 0.476 4.827 4.350 0.000 0.000 0.295 476 T C -0.779 173.996 174.700 0.125 0.000 0.993 476 T CA 0.003 62.159 62.100 0.093 0.000 0.979 476 T CB 0.825 69.855 68.868 0.270 0.000 0.967 476 T HN 0.660 nan 8.240 nan 0.000 0.441 477 I N 3.176 123.808 120.570 0.104 0.000 2.306 477 I HA 0.504 4.674 4.170 0.000 0.000 0.288 477 I C -0.299 175.892 176.117 0.123 0.000 1.036 477 I CA 0.016 61.371 61.300 0.091 0.000 1.221 477 I CB 0.388 38.402 38.000 0.023 0.000 1.385 477 I HN 0.466 nan 8.210 nan 0.000 0.472 478 S N 6.986 122.795 115.700 0.182 0.000 2.593 478 S HA 0.469 4.939 4.470 0.000 0.000 0.297 478 S C -0.214 174.420 174.600 0.056 0.000 1.112 478 S CA -0.732 57.524 58.200 0.094 0.000 1.043 478 S CB 1.524 64.736 63.200 0.020 0.000 1.054 478 S HN 0.719 nan 8.310 nan 0.000 0.516 479 R N 0.340 120.853 120.500 0.022 0.000 2.698 479 R HA 0.129 4.469 4.340 0.000 0.000 0.266 479 R C -0.821 175.496 176.300 0.029 0.000 1.026 479 R CA 0.262 56.371 56.100 0.016 0.000 1.102 479 R CB 0.001 30.304 30.300 0.006 0.000 0.978 479 R HN 0.634 nan 8.270 nan 0.000 0.436 480 C N 4.935 124.259 119.300 0.040 0.000 2.949 480 C HA 0.476 4.936 4.460 0.000 0.000 0.306 480 C C 0.432 175.462 174.990 0.067 0.000 1.045 480 C CA -0.211 58.853 59.018 0.077 0.000 1.414 480 C CB -0.217 27.604 27.740 0.135 0.000 1.854 480 C HN 1.001 nan 8.230 nan 0.000 0.487 481 G N 4.614 113.443 108.800 0.049 0.000 2.491 481 G HA2 0.458 4.418 3.960 0.000 0.000 0.238 481 G HA3 0.458 4.418 3.960 0.000 0.000 0.238 481 G C -0.686 174.247 174.900 0.055 0.000 1.277 481 G CA -0.093 45.032 45.100 0.043 0.000 0.851 481 G HN 0.840 nan 8.290 nan 0.000 0.573 482 L N 1.453 122.715 121.223 0.065 0.000 2.346 482 L HA 0.301 4.641 4.340 0.000 0.000 0.276 482 L C 0.273 177.177 176.870 0.057 0.000 1.006 482 L CA -0.795 54.091 54.840 0.076 0.000 0.817 482 L CB 1.928 44.081 42.059 0.157 0.000 1.272 482 L HN 0.604 nan 8.230 nan 0.000 0.421 483 D N 1.150 121.573 120.400 0.038 0.000 2.701 483 D HA -0.187 4.453 4.640 0.000 0.000 0.235 483 D C 1.150 177.463 176.300 0.021 0.000 1.155 483 D CA 0.996 55.013 54.000 0.029 0.000 0.649 483 D CB -0.202 40.625 40.800 0.046 0.000 1.050 483 D HN 0.611 nan 8.370 nan 0.000 0.425 484 S N -0.975 114.734 115.700 0.014 0.000 2.382 484 S HA -0.108 4.362 4.470 0.000 0.000 0.228 484 S C 2.124 176.728 174.600 0.005 0.000 1.027 484 S CA 1.070 59.277 58.200 0.012 0.000 0.991 484 S CB 0.051 63.255 63.200 0.008 0.000 0.823 484 S HN 0.537 nan 8.310 nan 0.000 0.469 485 I N 1.693 122.262 120.570 -0.001 0.000 2.202 485 I HA -0.183 3.987 4.170 0.000 0.000 0.242 485 I C 2.702 178.820 176.117 0.001 0.000 1.091 485 I CA 1.177 62.475 61.300 -0.004 0.000 1.368 485 I CB -0.504 37.490 38.000 -0.010 0.000 1.058 485 I HN 0.253 nan 8.210 nan 0.000 0.410 486 A N 0.587 123.410 122.820 0.004 0.000 1.902 486 A HA -0.150 4.170 4.320 0.000 0.000 0.217 486 A C 2.237 179.828 177.584 0.011 0.000 1.181 486 A CA 2.011 54.052 52.037 0.007 0.000 0.623 486 A CB -1.014 17.992 19.000 0.010 0.000 0.818 486 A HN 0.387 nan 8.150 nan 0.000 0.443 487 V N -3.244 116.679 119.914 0.015 0.000 3.623 487 V HA 0.169 4.289 4.120 0.000 0.000 0.271 487 V C 0.507 176.609 176.094 0.013 0.000 1.248 487 V CA 0.955 63.265 62.300 0.017 0.000 1.156 487 V CB -0.851 30.986 31.823 0.025 0.000 0.870 487 V HN 0.510 nan 8.190 nan 0.000 0.453 488 D N 1.338 121.743 120.400 0.009 0.000 2.701 488 D HA -0.135 4.505 4.640 0.000 0.000 0.235 488 D C 1.285 177.590 176.300 0.007 0.000 1.155 488 D CA 1.486 55.489 54.000 0.006 0.000 0.649 488 D CB -1.454 39.349 40.800 0.005 0.000 1.050 488 D HN 1.491 nan 8.370 nan 0.000 0.425 489 G N -1.270 107.536 108.800 0.009 0.000 2.225 489 G HA2 -0.090 3.870 3.960 0.000 0.000 0.267 489 G HA3 -0.090 3.870 3.960 0.000 0.000 0.267 489 G C 0.578 175.485 174.900 0.012 0.000 1.024 489 G CA 0.705 45.811 45.100 0.010 0.000 0.784 489 G HN 1.468 nan 8.290 nan 0.000 0.507 490 A N 0.074 122.902 122.820 0.015 0.000 2.567 490 A HA 0.502 4.823 4.320 0.000 0.000 0.240 490 A C 0.147 177.742 177.584 0.017 0.000 1.053 490 A CA 0.283 52.330 52.037 0.016 0.000 0.755 490 A CB 0.355 19.366 19.000 0.018 0.000 0.978 490 A HN 0.210 nan 8.150 nan 0.000 0.507 491 P HA -0.134 nan 4.420 nan 0.000 0.216 491 P C 1.120 178.431 177.300 0.018 0.000 1.150 491 P CA 1.819 64.928 63.100 0.014 0.000 0.837 491 P CB 0.056 31.763 31.700 0.012 0.000 0.786 492 S N -1.649 114.063 115.700 0.021 0.000 2.763 492 S HA 0.189 4.659 4.470 0.000 0.000 0.237 492 S C 1.057 175.678 174.600 0.034 0.000 0.966 492 S CA -0.267 57.948 58.200 0.025 0.000 1.017 492 S CB -0.544 62.671 63.200 0.025 0.000 0.780 492 S HN -0.025 nan 8.310 nan 0.000 0.476 493 R N 0.722 121.244 120.500 0.035 0.000 2.629 493 R HA 0.400 4.741 4.340 0.000 0.000 0.386 493 R C -0.544 175.786 176.300 0.049 0.000 1.071 493 R CA -0.078 56.051 56.100 0.049 0.000 1.104 493 R CB 0.534 30.861 30.300 0.046 0.000 1.370 493 R HN 0.278 nan 8.270 nan 0.000 0.574 494 S N 1.230 116.950 115.700 0.033 0.000 2.472 494 S HA 0.585 5.055 4.470 0.000 0.000 0.303 494 S C 0.408 175.004 174.600 -0.006 0.000 1.099 494 S CA -0.720 57.494 58.200 0.023 0.000 1.077 494 S CB 1.567 64.776 63.200 0.016 0.000 1.031 494 S HN 0.307 nan 8.310 nan 0.000 0.487 495 I N -0.171 120.381 120.570 -0.031 0.000 3.775 495 I HA 0.741 4.911 4.170 0.000 0.000 0.272 495 I C -0.995 175.071 176.117 -0.085 0.000 1.292 495 I CA -0.891 60.326 61.300 -0.139 0.000 1.050 495 I CB 1.069 38.847 38.000 -0.371 0.000 1.422 495 I HN 0.257 nan 8.210 nan 0.000 0.561 496 D N 0.810 121.133 120.400 -0.129 0.000 2.350 496 D HA 0.430 5.070 4.640 0.000 0.000 0.245 496 D C -1.602 174.652 176.300 -0.078 0.000 1.036 496 D CA -0.063 53.898 54.000 -0.064 0.000 0.848 496 D CB 2.119 42.883 40.800 -0.060 0.000 1.307 496 D HN 0.688 nan 8.370 nan 0.000 0.469 497 C N 3.377 122.658 119.300 -0.032 0.000 2.340 497 C HA 0.706 5.166 4.460 0.000 0.000 0.323 497 C C -0.554 174.419 174.990 -0.028 0.000 1.260 497 C CA -0.664 58.267 59.018 -0.145 0.000 1.464 497 C CB -0.244 27.462 27.740 -0.056 0.000 2.156 497 C HN 0.662 nan 8.230 nan 0.000 0.476 498 M N 6.565 126.054 119.600 -0.184 0.000 2.167 498 M HA 0.540 5.020 4.480 0.000 0.000 0.333 498 M C -1.279 174.806 176.300 -0.358 0.000 1.030 498 M CA -0.671 54.530 55.300 -0.165 0.000 0.963 498 M CB 1.176 33.691 32.600 -0.141 0.000 1.589 498 M HN 0.736 nan 8.290 nan 0.000 0.431 499 L N 7.041 127.917 121.223 -0.579 0.000 2.305 499 L HA 0.535 4.875 4.340 0.000 0.000 0.281 499 L C -1.189 175.386 176.870 -0.492 0.000 1.085 499 L CA 0.154 54.508 54.840 -0.810 0.000 0.813 499 L CB 0.687 41.920 42.059 -1.376 0.000 1.157 499 L HN 0.644 nan 8.230 nan 0.000 0.436 500 I N 6.418 126.725 120.570 -0.437 0.000 2.362 500 I HA 0.348 4.518 4.170 0.000 0.000 0.289 500 I C -0.494 175.419 176.117 -0.340 0.000 0.994 500 I CA -0.544 60.571 61.300 -0.310 0.000 1.158 500 I CB 1.426 39.294 38.000 -0.220 0.000 1.315 500 I HN 0.470 nan 8.210 nan 0.000 0.451 501 I N 6.589 126.951 120.570 -0.347 0.000 2.315 501 I HA 0.241 4.411 4.170 0.000 0.000 0.291 501 I C 0.173 176.117 176.117 -0.287 0.000 1.006 501 I CA -0.150 60.888 61.300 -0.438 0.000 1.265 501 I CB 0.563 38.138 38.000 -0.710 0.000 1.387 501 I HN 0.603 nan 8.210 nan 0.000 0.475 502 N N 3.511 122.087 118.700 -0.208 0.000 2.740 502 N HA -0.222 4.518 4.740 0.000 0.000 0.248 502 N C -0.089 175.371 175.510 -0.083 0.000 1.062 502 N CA 0.719 53.709 53.050 -0.099 0.000 0.704 502 N CB -0.955 37.506 38.487 -0.043 0.000 0.968 502 N HN 0.591 nan 8.380 nan 0.000 0.547 503 K N 1.030 121.371 120.400 -0.098 0.000 2.379 503 K HA 0.226 4.546 4.320 0.000 0.000 0.284 503 K C -2.298 174.264 176.600 -0.063 0.000 1.044 503 K CA -1.266 54.976 56.287 -0.076 0.000 0.974 503 K CB 0.655 33.105 32.500 -0.082 0.000 0.962 503 K HN -0.106 nan 8.250 nan 0.000 0.474 504 P HA 0.033 nan 4.420 nan 0.000 0.266 504 P C -1.501 175.771 177.300 -0.046 0.000 1.195 504 P CA 0.057 63.127 63.100 -0.050 0.000 0.768 504 P CB 0.639 32.313 31.700 -0.044 0.000 0.838 505 K N 2.268 122.641 120.400 -0.045 0.000 2.619 505 K HA 0.532 4.852 4.320 0.000 0.000 0.251 505 K C 0.401 176.977 176.600 -0.040 0.000 0.987 505 K CA 0.227 56.489 56.287 -0.042 0.000 0.844 505 K CB 0.841 33.312 32.500 -0.048 0.000 1.237 505 K HN 0.598 nan 8.250 nan 0.000 0.447 506 G N 1.714 110.493 108.800 -0.035 0.000 2.611 506 G HA2 -0.336 3.624 3.960 0.000 0.000 0.301 506 G HA3 -0.336 3.624 3.960 0.000 0.000 0.301 506 G C 0.465 175.346 174.900 -0.031 0.000 1.233 506 G CA 0.575 45.656 45.100 -0.032 0.000 0.993 506 G HN 1.355 nan 8.290 nan 0.000 0.553 507 V N -1.556 118.342 119.914 -0.027 0.000 3.342 507 V HA 0.750 4.870 4.120 0.000 0.000 0.322 507 V C 1.221 177.300 176.094 -0.024 0.000 1.370 507 V CA 0.782 63.067 62.300 -0.025 0.000 1.170 507 V CB -0.359 31.456 31.823 -0.014 0.000 1.101 507 V HN 2.108 nan 8.190 nan 0.000 0.442 508 A N 0.568 123.372 122.820 -0.026 0.000 2.407 508 A HA 0.535 4.855 4.320 0.000 0.000 0.248 508 A C 1.254 178.810 177.584 -0.046 0.000 1.082 508 A CA 0.697 52.727 52.037 -0.011 0.000 0.785 508 A CB 0.483 19.477 19.000 -0.010 0.000 1.020 508 A HN 0.450 nan 8.150 nan 0.000 0.489 509 T N 0.588 115.111 114.554 -0.051 0.000 2.983 509 T HA 0.153 4.503 4.350 0.000 0.000 0.250 509 T C -0.286 174.181 174.700 -0.388 0.000 1.037 509 T CA 1.357 63.309 62.100 -0.247 0.000 1.142 509 T CB -0.212 68.473 68.868 -0.305 0.000 0.876 509 T HN 0.562 nan 8.240 nan 0.000 0.455 510 Y N 1.408 121.751 120.300 0.072 0.000 2.485 510 Y HA 0.555 5.105 4.550 0.000 0.000 0.345 510 Y C 0.277 176.252 175.900 0.125 0.000 0.998 510 Y CA -1.354 56.794 58.100 0.081 0.000 1.059 510 Y CB 1.764 40.282 38.460 0.097 0.000 1.234 510 Y HN -0.048 nan 8.280 nan 0.000 0.461 511 T N 0.690 115.351 114.554 0.178 0.000 2.909 511 T HA 0.809 5.159 4.350 0.000 0.000 0.299 511 T C -1.317 173.374 174.700 -0.014 0.000 1.073 511 T CA -0.871 61.270 62.100 0.068 0.000 0.999 511 T CB 1.248 70.095 68.868 -0.036 0.000 1.098 511 T HN 0.542 nan 8.240 nan 0.000 0.477 512 L N 2.113 123.309 121.223 -0.045 0.000 2.381 512 L HA 0.622 4.962 4.340 0.000 0.000 0.274 512 L C -0.460 176.234 176.870 -0.293 0.000 0.988 512 L CA -0.843 53.870 54.840 -0.210 0.000 0.824 512 L CB 2.518 44.499 42.059 -0.131 0.000 1.263 512 L HN 0.842 nan 8.230 nan 0.000 0.410 513 T N 2.246 116.552 114.554 -0.412 0.000 2.809 513 T HA 0.515 4.865 4.350 0.000 0.000 0.284 513 T C -0.582 173.804 174.700 -0.522 0.000 0.992 513 T CA -0.340 61.562 62.100 -0.329 0.000 0.957 513 T CB 0.709 69.447 68.868 -0.217 0.000 0.942 513 T HN 0.084 nan 8.240 nan 0.000 0.439 514 F N 2.766 122.625 119.950 -0.152 0.000 2.371 514 F HA 0.477 5.004 4.527 0.000 0.000 0.363 514 F C 0.912 176.427 175.800 -0.476 0.000 1.122 514 F CA -0.920 56.868 58.000 -0.354 0.000 1.129 514 F CB 0.766 39.608 39.000 -0.263 0.000 1.173 514 F HN 0.258 nan 8.300 nan 0.000 0.489 515 R N 4.158 124.395 120.500 -0.438 0.000 2.310 515 R HA 0.516 4.856 4.340 0.000 0.000 0.324 515 R C -1.670 174.306 176.300 -0.540 0.000 0.955 515 R CA -0.555 55.334 56.100 -0.351 0.000 0.830 515 R CB 0.619 30.801 30.300 -0.198 0.000 1.154 515 R HN 0.430 nan 8.270 nan 0.000 0.458 516 F N 5.666 125.392 119.950 -0.374 0.000 2.405 516 F HA 0.436 4.963 4.527 0.000 0.000 0.355 516 F C -0.059 175.592 175.800 -0.249 0.000 1.121 516 F CA -0.464 57.306 58.000 -0.383 0.000 1.112 516 F CB 1.088 39.749 39.000 -0.564 0.000 1.126 516 F HN 0.204 nan 8.300 nan 0.000 0.481 517 L N 2.606 123.742 121.223 -0.143 0.000 2.359 517 L HA 0.462 4.802 4.340 0.000 0.000 0.256 517 L C -0.399 176.365 176.870 -0.178 0.000 1.026 517 L CA -1.254 53.545 54.840 -0.069 0.000 0.828 517 L CB 1.826 43.851 42.059 -0.056 0.000 1.406 517 L HN 0.550 nan 8.230 nan 0.000 0.413 518 N N 0.848 119.541 118.700 -0.012 0.000 2.738 518 N HA -0.222 4.518 4.740 0.000 0.000 0.249 518 N C 0.389 175.866 175.510 -0.055 0.000 1.047 518 N CA 0.740 53.782 53.050 -0.012 0.000 0.707 518 N CB -1.282 37.181 38.487 -0.040 0.000 0.937 518 N HN 0.529 nan 8.380 nan 0.000 0.545 519 F N 1.301 121.272 119.950 0.034 0.000 2.269 519 F HA -0.121 4.406 4.527 0.000 0.000 0.301 519 F C 2.228 178.046 175.800 0.030 0.000 1.082 519 F CA 1.277 59.299 58.000 0.037 0.000 1.360 519 F CB -0.130 38.883 39.000 0.022 0.000 1.041 519 F HN 0.298 nan 8.300 nan 0.000 0.512 520 N N 1.059 119.868 118.700 0.183 0.000 2.585 520 N HA -0.179 4.561 4.740 0.000 0.000 0.188 520 N C 1.426 176.978 175.510 0.069 0.000 1.102 520 N CA 0.791 53.906 53.050 0.107 0.000 0.920 520 N CB -0.642 37.893 38.487 0.081 0.000 0.963 520 N HN 0.310 nan 8.380 nan 0.000 0.447 521 R N 0.037 120.569 120.500 0.052 0.000 2.189 521 R HA 0.144 4.484 4.340 0.000 0.000 0.223 521 R C 0.449 176.774 176.300 0.043 0.000 1.092 521 R CA 0.134 56.254 56.100 0.033 0.000 0.989 521 R CB -0.135 30.171 30.300 0.009 0.000 0.876 521 R HN 0.290 nan 8.270 nan 0.000 0.457 522 L N 1.388 122.650 121.223 0.066 0.000 2.453 522 L HA -0.025 4.315 4.340 0.000 0.000 0.272 522 L C 1.715 178.620 176.870 0.058 0.000 1.182 522 L CA -0.118 54.765 54.840 0.072 0.000 0.858 522 L CB 1.165 43.291 42.059 0.112 0.000 1.120 522 L HN 0.134 nan 8.230 nan 0.000 0.474 523 S N 0.692 116.421 115.700 0.048 0.000 2.481 523 S HA 0.174 4.644 4.470 0.000 0.000 0.231 523 S C 0.722 175.343 174.600 0.037 0.000 0.996 523 S CA 0.263 58.485 58.200 0.037 0.000 0.942 523 S CB 0.092 63.310 63.200 0.031 0.000 0.768 523 S HN 0.914 nan 8.310 nan 0.000 0.520 524 G N -0.558 108.269 108.800 0.045 0.000 2.427 524 G HA2 0.488 4.448 3.960 0.000 0.000 0.306 524 G HA3 0.488 4.448 3.960 0.000 0.000 0.306 524 G C -0.423 174.506 174.900 0.048 0.000 1.280 524 G CA -0.487 44.636 45.100 0.039 0.000 0.837 524 G HN 0.503 nan 8.290 nan 0.000 0.482 525 G N -0.356 108.465 108.800 0.034 0.000 2.305 525 G HA2 0.485 4.445 3.960 0.000 0.000 0.243 525 G HA3 0.485 4.445 3.960 0.000 0.000 0.243 525 G C -0.171 174.762 174.900 0.056 0.000 1.288 525 G CA 0.899 46.021 45.100 0.036 0.000 0.901 525 G HN 0.748 nan 8.290 nan 0.000 0.516 526 T N 2.385 116.990 114.554 0.085 0.000 2.916 526 T HA 0.292 4.642 4.350 0.000 0.000 0.298 526 T C -0.218 174.568 174.700 0.143 0.000 1.031 526 T CA -0.615 61.551 62.100 0.109 0.000 0.993 526 T CB 1.929 70.878 68.868 0.136 0.000 1.045 526 T HN 0.420 nan 8.240 nan 0.000 0.454 527 L N 3.108 124.404 121.223 0.122 0.000 2.584 527 L HA 0.247 4.587 4.340 0.000 0.000 0.272 527 L C -0.149 176.851 176.870 0.218 0.000 1.195 527 L CA 0.003 54.924 54.840 0.136 0.000 0.920 527 L CB -0.270 41.839 42.059 0.083 0.000 1.173 527 L HN 0.648 nan 8.230 nan 0.000 0.489 528 F N 6.227 126.226 119.950 0.081 0.000 2.661 528 F HA 0.228 4.755 4.527 0.000 0.000 0.356 528 F C 0.353 176.211 175.800 0.098 0.000 1.244 528 F CA -0.306 57.761 58.000 0.113 0.000 1.290 528 F CB -0.537 38.549 39.000 0.144 0.000 1.677 528 F HN 0.427 nan 8.300 nan 0.000 0.649 529 K N 3.975 124.325 120.400 -0.082 0.000 2.527 529 K HA 0.218 4.538 4.320 0.000 0.000 0.240 529 K C -0.116 176.407 176.600 -0.130 0.000 0.989 529 K CA -0.372 55.841 56.287 -0.123 0.000 0.985 529 K CB 0.583 33.062 32.500 -0.034 0.000 1.221 529 K HN 0.497 nan 8.250 nan 0.000 0.458 530 T N 0.377 114.811 114.554 -0.200 0.000 2.813 530 T HA 0.148 4.498 4.350 0.000 0.000 0.297 530 T C 0.357 175.053 174.700 -0.007 0.000 1.036 530 T CA -0.513 61.545 62.100 -0.070 0.000 1.044 530 T CB 0.800 69.701 68.868 0.055 0.000 0.993 530 T HN 0.362 nan 8.240 nan 0.000 0.535 531 D N 0.412 120.830 120.400 0.030 0.000 2.354 531 D HA 0.202 4.842 4.640 0.000 0.000 0.238 531 D C 0.035 176.354 176.300 0.032 0.000 1.250 531 D CA -0.482 53.530 54.000 0.020 0.000 0.911 531 D CB 0.368 41.183 40.800 0.024 0.000 1.163 531 D HN 0.425 nan 8.370 nan 0.000 0.456 532 V N 1.801 121.716 119.914 0.002 0.000 2.470 532 V HA 0.102 4.222 4.120 0.000 0.000 0.276 532 V C 0.396 176.503 176.094 0.022 0.000 1.040 532 V CA -0.145 62.160 62.300 0.007 0.000 1.008 532 V CB -0.024 31.786 31.823 -0.022 0.000 0.990 532 V HN 0.205 nan 8.190 nan 0.000 0.477 533 L N 4.854 126.117 121.223 0.068 0.000 2.334 533 L HA 0.628 4.968 4.340 0.000 0.000 0.275 533 L C 0.189 177.023 176.870 -0.060 0.000 1.036 533 L CA -0.238 54.601 54.840 -0.002 0.000 0.807 533 L CB 1.801 43.967 42.059 0.178 0.000 1.231 533 L HN 0.522 nan 8.230 nan 0.000 0.438 534 T N 2.112 116.483 114.554 -0.306 0.000 2.881 534 T HA 0.640 4.990 4.350 0.000 0.000 0.291 534 T C -0.771 173.640 174.700 -0.481 0.000 0.990 534 T CA -0.336 61.634 62.100 -0.216 0.000 0.976 534 T CB 0.845 69.647 68.868 -0.110 0.000 0.970 534 T HN 0.148 nan 8.240 nan 0.000 0.438 535 F N 0.618 120.636 119.950 0.113 0.000 2.639 535 F HA 0.802 5.329 4.527 0.000 0.000 0.339 535 F C 0.675 176.497 175.800 0.037 0.000 1.071 535 F CA -0.910 57.143 58.000 0.088 0.000 0.994 535 F CB 2.162 41.233 39.000 0.119 0.000 1.341 535 F HN 0.282 nan 8.300 nan 0.000 0.498 536 T N 0.462 115.168 114.554 0.253 0.000 2.993 536 T HA 0.543 4.893 4.350 0.000 0.000 0.312 536 T C -1.879 172.912 174.700 0.152 0.000 1.115 536 T CA -0.695 61.454 62.100 0.081 0.000 1.027 536 T CB 1.393 70.300 68.868 0.065 0.000 1.116 536 T HN 0.522 nan 8.240 nan 0.000 0.464 537 Y N -0.296 120.071 120.300 0.112 0.000 2.625 537 Y HA 0.807 5.357 4.550 0.000 0.000 0.338 537 Y C -1.000 175.027 175.900 0.211 0.000 1.123 537 Y CA -1.587 56.612 58.100 0.164 0.000 1.046 537 Y CB 0.268 38.712 38.460 -0.027 0.000 1.299 537 Y HN 0.311 nan 8.280 nan 0.000 0.464 538 V N 2.696 122.966 119.914 0.594 0.000 2.508 538 V HA 0.478 4.598 4.120 0.000 0.000 0.281 538 V C 0.911 177.252 176.094 0.410 0.000 1.041 538 V CA 0.350 62.853 62.300 0.337 0.000 1.016 538 V CB 0.562 32.482 31.823 0.161 0.000 0.984 538 V HN 1.049 nan 8.190 nan 0.000 0.478 539 G N 3.157 112.091 108.800 0.223 0.000 2.539 539 G HA2 0.405 4.365 3.960 0.000 0.000 0.258 539 G HA3 0.405 4.365 3.960 0.000 0.000 0.258 539 G C -0.237 174.748 174.900 0.141 0.000 1.202 539 G CA -0.267 44.948 45.100 0.192 0.000 0.851 539 G HN 0.735 nan 8.290 nan 0.000 0.556 540 E N 0.114 120.372 120.200 0.096 0.000 2.390 540 E HA 0.088 4.438 4.350 0.000 0.000 0.261 540 E C 0.225 176.866 176.600 0.068 0.000 1.076 540 E CA -0.389 56.058 56.400 0.079 0.000 0.905 540 E CB 0.407 30.111 29.700 0.008 0.000 0.984 540 E HN 0.372 nan 8.360 nan 0.000 0.427 541 N N 2.856 121.602 118.700 0.076 0.000 2.518 541 N HA 0.058 4.798 4.740 0.000 0.000 0.283 541 N C -0.138 175.420 175.510 0.079 0.000 1.119 541 N CA -0.403 52.687 53.050 0.067 0.000 0.983 541 N CB 1.059 39.580 38.487 0.057 0.000 1.139 541 N HN 0.503 nan 8.380 nan 0.000 0.465 542 Q N 0.000 119.848 119.800 0.080 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.865 55.803 0.104 0.000 1.022 542 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481