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 2wbv_1_E 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 0.000 177.563 177.584 -0.036 0.000 1.274 361 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 361 A CB 0.000 19.001 19.000 0.002 0.000 0.831 362 P HA 0.671 nan 4.420 nan 0.000 0.277 362 P C -0.880 176.387 177.300 -0.055 0.000 1.240 362 P CA -0.028 63.042 63.100 -0.049 0.000 0.798 362 P CB 1.285 32.959 31.700 -0.044 0.000 0.979 363 I N -0.255 120.268 120.570 -0.077 0.000 2.722 363 I HA 0.319 4.490 4.170 0.002 0.000 0.292 363 I C -1.479 174.533 176.117 -0.174 0.000 1.267 363 I CA -0.216 61.017 61.300 -0.111 0.000 1.036 363 I CB 2.375 40.321 38.000 -0.091 0.000 1.281 363 I HN 0.197 nan 8.210 nan 0.000 0.423 364 T N 7.655 122.059 114.554 -0.250 0.000 2.812 364 T HA 0.565 4.916 4.350 0.002 0.000 0.282 364 T C -0.595 173.819 174.700 -0.477 0.000 0.990 364 T CA -0.409 61.489 62.100 -0.338 0.000 0.960 364 T CB 1.181 69.805 68.868 -0.407 0.000 0.948 364 T HN 0.324 nan 8.240 nan 0.000 0.438 365 L N 4.661 125.597 121.223 -0.478 0.000 2.317 365 L HA 0.809 5.150 4.340 0.002 0.000 0.281 365 L C -0.663 175.802 176.870 -0.675 0.000 1.024 365 L CA -0.903 53.496 54.840 -0.736 0.000 0.810 365 L CB 1.282 42.914 42.059 -0.711 0.000 1.240 365 L HN 0.702 nan 8.230 nan 0.000 0.427 366 W N 1.262 121.823 121.300 -1.232 0.000 3.005 366 W HA 0.328 4.989 4.660 0.001 0.000 0.343 366 W C 0.241 176.361 176.519 -0.664 0.000 1.243 366 W CA -0.775 56.050 57.345 -0.866 0.000 1.186 366 W CB 0.498 29.674 29.460 -0.473 0.000 1.453 366 W HN 0.485 nan 8.180 nan 0.000 0.575 367 T N -0.370 114.026 114.554 -0.263 0.000 3.085 367 T HA 0.408 4.760 4.350 0.002 0.000 0.263 367 T C 1.071 175.407 174.700 -0.607 0.000 1.127 367 T CA 1.144 63.123 62.100 -0.201 0.000 1.103 367 T CB -0.749 68.064 68.868 -0.092 0.000 0.921 367 T HN 1.998 nan 8.240 nan 0.000 0.510 368 G N 2.290 110.171 108.800 -1.532 0.000 2.814 368 G HA2 -0.012 3.949 3.960 0.002 0.000 0.677 368 G HA3 -0.012 3.949 3.960 0.002 0.000 0.677 368 G C -2.999 171.388 174.900 -0.856 0.000 1.429 368 G CA -0.633 43.427 45.100 -1.734 0.000 0.868 368 G HN 0.464 nan 8.290 nan 0.000 0.553 369 P HA 0.440 nan 4.420 nan 0.000 0.276 369 P C 0.884 178.083 177.300 -0.169 0.000 1.261 369 P CA 1.235 64.186 63.100 -0.249 0.000 0.800 369 P CB 0.444 32.034 31.700 -0.184 0.000 1.066 370 G N 0.825 109.547 108.800 -0.130 0.000 2.395 370 G HA2 -0.162 3.799 3.960 0.002 0.000 0.292 370 G HA3 -0.162 3.799 3.960 0.002 0.000 0.292 370 G C -1.892 172.964 174.900 -0.074 0.000 0.953 370 G CA -0.482 44.562 45.100 -0.093 0.000 1.207 370 G HN 0.530 nan 8.290 nan 0.000 0.503 371 P HA 0.318 nan 4.420 nan 0.000 0.272 371 P C 0.833 178.109 177.300 -0.040 0.000 1.230 371 P CA 0.209 63.282 63.100 -0.045 0.000 0.788 371 P CB 0.869 32.555 31.700 -0.025 0.000 0.949 372 S N 0.857 116.538 115.700 -0.031 0.000 2.640 372 S HA 0.261 4.732 4.470 0.002 0.000 0.262 372 S C 0.685 175.245 174.600 -0.065 0.000 1.232 372 S CA -0.750 57.431 58.200 -0.033 0.000 0.988 372 S CB -0.181 63.016 63.200 -0.006 0.000 1.034 372 S HN 0.338 nan 8.310 nan 0.000 0.569 373 I N 2.782 123.297 120.570 -0.091 0.000 2.460 373 I HA 0.095 4.266 4.170 0.002 0.000 0.297 373 I C 0.581 176.497 176.117 -0.334 0.000 1.139 373 I CA -0.300 60.893 61.300 -0.178 0.000 1.340 373 I CB -0.662 37.238 38.000 -0.167 0.000 1.444 373 I HN 0.673 nan 8.210 nan 0.000 0.557 374 N N 4.040 122.556 118.700 -0.307 0.000 2.177 374 N HA 0.099 4.840 4.740 0.002 0.000 0.218 374 N C 0.229 175.538 175.510 -0.335 0.000 1.182 374 N CA -0.250 52.631 53.050 -0.281 0.000 0.882 374 N CB 0.851 39.318 38.487 -0.032 0.000 1.052 374 N HN 0.442 nan 8.380 nan 0.000 0.519 375 G N 0.378 108.919 108.800 -0.431 0.000 2.415 375 G HA2 0.554 4.515 3.960 0.002 0.000 0.317 375 G HA3 0.554 4.515 3.960 0.002 0.000 0.317 375 G C -1.424 173.221 174.900 -0.425 0.000 1.152 375 G CA -0.476 44.486 45.100 -0.230 0.000 0.956 375 G HN 0.101 nan 8.290 nan 0.000 0.458 376 F N 1.933 121.855 119.950 -0.047 0.000 2.436 376 F HA 0.549 5.077 4.527 0.002 0.000 0.340 376 F C 0.418 176.157 175.800 -0.101 0.000 1.113 376 F CA -0.788 57.164 58.000 -0.079 0.000 1.022 376 F CB 2.184 41.156 39.000 -0.048 0.000 1.128 376 F HN 0.153 nan 8.300 nan 0.000 0.466 377 I N 3.889 124.454 120.570 -0.008 0.000 2.418 377 I HA 0.251 4.422 4.170 0.002 0.000 0.287 377 I C -0.520 175.602 176.117 0.009 0.000 1.008 377 I CA -0.796 60.473 61.300 -0.052 0.000 1.104 377 I CB 1.307 39.161 38.000 -0.243 0.000 1.264 377 I HN 0.609 nan 8.210 nan 0.000 0.438 378 N N 5.206 123.924 118.700 0.030 0.000 2.725 378 N HA -0.210 4.531 4.740 0.002 0.000 0.251 378 N C -0.297 175.235 175.510 0.037 0.000 1.031 378 N CA 1.108 54.174 53.050 0.027 0.000 0.720 378 N CB -0.941 37.557 38.487 0.020 0.000 0.930 378 N HN 0.789 nan 8.380 nan 0.000 0.543 379 D N -2.783 117.648 120.400 0.053 0.000 3.059 379 D HA -0.161 4.480 4.640 0.002 0.000 0.220 379 D C -0.521 175.870 176.300 0.151 0.000 1.169 379 D CA 1.627 55.649 54.000 0.036 0.000 0.902 379 D CB -1.417 39.363 40.800 -0.033 0.000 1.116 379 D HN 0.452 nan 8.370 nan 0.000 0.417 380 T N 1.361 116.031 114.554 0.194 0.000 2.779 380 T HA 0.439 4.790 4.350 0.002 0.000 0.280 380 T C -2.474 172.313 174.700 0.146 0.000 0.987 380 T CA -1.300 60.898 62.100 0.163 0.000 0.966 380 T CB 2.552 71.455 68.868 0.059 0.000 0.933 380 T HN -0.151 nan 8.240 nan 0.000 0.442 381 P HA 0.182 nan 4.420 nan 0.000 0.276 381 P C 0.652 177.805 177.300 -0.246 0.000 1.264 381 P CA -0.252 62.648 63.100 -0.333 0.000 0.769 381 P CB 0.716 32.259 31.700 -0.262 0.000 0.840 382 V N 1.582 121.294 119.914 -0.336 0.000 3.480 382 V HA 0.409 4.530 4.120 0.002 0.000 0.263 382 V C 0.509 176.466 176.094 -0.228 0.000 1.442 382 V CA 0.275 62.401 62.300 -0.290 0.000 1.053 382 V CB -0.189 31.291 31.823 -0.572 0.000 0.846 382 V HN 0.189 nan 8.190 nan 0.000 0.440 383 I N 1.159 121.593 120.570 -0.227 0.000 2.533 383 I HA 0.517 4.688 4.170 0.002 0.000 0.290 383 I C -0.318 175.768 176.117 -0.051 0.000 1.056 383 I CA -0.641 60.628 61.300 -0.052 0.000 1.057 383 I CB 2.517 40.547 38.000 0.049 0.000 1.240 383 I HN -0.001 nan 8.210 nan 0.000 0.423 384 R N 4.806 125.302 120.500 -0.006 0.000 2.196 384 R HA 0.517 4.858 4.340 0.002 0.000 0.340 384 R C -1.427 174.856 176.300 -0.027 0.000 1.043 384 R CA -0.273 55.806 56.100 -0.035 0.000 0.883 384 R CB 0.554 30.832 30.300 -0.036 0.000 1.078 384 R HN 0.674 nan 8.270 nan 0.000 0.462 385 C N 5.903 125.168 119.300 -0.059 0.000 2.271 385 C HA 0.298 4.759 4.460 0.002 0.000 0.323 385 C C -0.355 174.515 174.990 -0.200 0.000 1.245 385 C CA -1.073 57.827 59.018 -0.197 0.000 1.548 385 C CB -0.376 27.328 27.740 -0.060 0.000 2.214 385 C HN 0.724 nan 8.230 nan 0.000 0.477 386 F N 5.818 125.517 119.950 -0.419 0.000 2.421 386 F HA 0.670 5.198 4.527 0.002 0.000 0.358 386 F C -0.356 175.283 175.800 -0.269 0.000 1.115 386 F CA -0.573 57.259 58.000 -0.280 0.000 1.160 386 F CB 0.182 39.042 39.000 -0.234 0.000 1.123 386 F HN 0.385 nan 8.300 nan 0.000 0.508 387 I N 6.857 127.018 120.570 -0.682 0.000 2.498 387 I HA 0.267 4.438 4.170 0.002 0.000 0.290 387 I C -0.935 174.988 176.117 -0.323 0.000 1.032 387 I CA -0.742 60.354 61.300 -0.341 0.000 1.073 387 I CB 1.089 39.127 38.000 0.064 0.000 1.251 387 I HN 0.644 nan 8.210 nan 0.000 0.426 388 C N 7.875 127.076 119.300 -0.166 0.000 2.431 388 C HA 0.661 5.122 4.460 0.002 0.000 0.321 388 C C -0.704 174.337 174.990 0.085 0.000 1.202 388 C CA -0.412 58.590 59.018 -0.027 0.000 1.398 388 C CB 0.499 28.244 27.740 0.008 0.000 2.047 388 C HN 0.697 nan 8.230 nan 0.000 0.465 389 L N 6.052 127.315 121.223 0.067 0.000 2.316 389 L HA 0.453 4.794 4.340 0.002 0.000 0.280 389 L C 0.037 176.859 176.870 -0.080 0.000 1.006 389 L CA 0.096 54.963 54.840 0.045 0.000 0.836 389 L CB 1.722 43.859 42.059 0.130 0.000 1.221 389 L HN 0.625 nan 8.230 nan 0.000 0.418 390 T N 2.249 116.747 114.554 -0.093 0.000 2.772 390 T HA 0.353 4.704 4.350 0.002 0.000 0.288 390 T C -0.211 174.415 174.700 -0.122 0.000 0.994 390 T CA -0.531 61.498 62.100 -0.119 0.000 0.951 390 T CB 1.290 70.098 68.868 -0.100 0.000 0.933 390 T HN 0.321 nan 8.240 nan 0.000 0.447 391 R N 3.395 123.825 120.500 -0.118 0.000 2.229 391 R HA 0.363 4.704 4.340 0.002 0.000 0.328 391 R C -0.249 176.006 176.300 -0.074 0.000 1.009 391 R CA -0.145 55.895 56.100 -0.100 0.000 0.864 391 R CB 0.089 30.337 30.300 -0.086 0.000 1.085 391 R HN 0.538 nan 8.270 nan 0.000 0.453 392 D N 1.148 121.510 120.400 -0.063 0.000 2.384 392 D HA 0.043 4.684 4.640 0.002 0.000 0.257 392 D C 1.008 177.287 176.300 -0.035 0.000 1.226 392 D CA 0.536 54.509 54.000 -0.044 0.000 1.129 392 D CB 0.313 41.091 40.800 -0.037 0.000 1.197 392 D HN 0.551 nan 8.370 nan 0.000 0.571 393 S N 0.049 115.733 115.700 -0.026 0.000 2.356 393 S HA -0.194 4.277 4.470 0.002 0.000 0.223 393 S C 1.434 176.027 174.600 -0.012 0.000 1.032 393 S CA 1.908 60.097 58.200 -0.018 0.000 1.005 393 S CB -0.092 63.100 63.200 -0.015 0.000 0.867 393 S HN 0.398 nan 8.310 nan 0.000 0.449 394 N N -0.632 118.061 118.700 -0.011 0.000 2.372 394 N HA 0.322 5.063 4.740 0.002 0.000 0.242 394 N C -0.225 175.287 175.510 0.002 0.000 1.124 394 N CA -0.072 52.978 53.050 0.001 0.000 0.824 394 N CB 0.294 38.785 38.487 0.007 0.000 1.468 394 N HN 0.342 nan 8.380 nan 0.000 0.470 395 L N 1.243 122.454 121.223 -0.019 0.000 2.344 395 L HA 0.575 4.916 4.340 0.002 0.000 0.272 395 L C -0.556 176.241 176.870 -0.123 0.000 1.035 395 L CA -1.188 53.625 54.840 -0.045 0.000 0.807 395 L CB 2.142 44.182 42.059 -0.032 0.000 1.237 395 L HN -0.218 nan 8.230 nan 0.000 0.442 396 V N 0.611 120.362 119.914 -0.272 0.000 2.398 396 V HA 0.316 4.437 4.120 0.002 0.000 0.286 396 V C 0.046 175.888 176.094 -0.420 0.000 1.026 396 V CA -0.480 61.570 62.300 -0.417 0.000 0.868 396 V CB 1.618 33.001 31.823 -0.734 0.000 0.982 396 V HN 0.754 nan 8.190 nan 0.000 0.443 397 T N 4.530 118.949 114.554 -0.225 0.000 2.767 397 T HA 0.450 4.801 4.350 0.002 0.000 0.288 397 T C -0.125 174.544 174.700 -0.052 0.000 0.963 397 T CA -0.308 61.722 62.100 -0.116 0.000 1.019 397 T CB 1.333 70.171 68.868 -0.051 0.000 0.923 397 T HN 0.360 nan 8.240 nan 0.000 0.468 398 V N 5.020 124.967 119.914 0.055 0.000 2.406 398 V HA 0.348 4.469 4.120 0.002 0.000 0.272 398 V C 0.459 176.695 176.094 0.237 0.000 1.043 398 V CA -0.777 61.659 62.300 0.227 0.000 0.915 398 V CB 0.891 32.978 31.823 0.441 0.000 0.988 398 V HN 0.822 nan 8.190 nan 0.000 0.466 399 N N 3.510 122.333 118.700 0.205 0.000 2.442 399 N HA 0.710 5.451 4.740 0.002 0.000 0.274 399 N C -0.958 174.677 175.510 0.207 0.000 1.002 399 N CA -0.112 53.054 53.050 0.194 0.000 0.910 399 N CB 2.045 40.642 38.487 0.182 0.000 1.244 399 N HN 0.812 nan 8.380 nan 0.000 0.492 400 A N 1.915 124.859 122.820 0.207 0.000 2.572 400 A HA 0.729 5.050 4.320 0.002 0.000 0.295 400 A C -1.076 176.518 177.584 0.015 0.000 1.072 400 A CA -0.568 51.499 52.037 0.049 0.000 0.691 400 A CB 1.424 20.399 19.000 -0.043 0.000 1.291 400 A HN 0.636 nan 8.150 nan 0.000 0.404 401 S N -0.150 115.399 115.700 -0.252 0.000 2.556 401 S HA 0.901 5.372 4.470 0.002 0.000 0.271 401 S C -1.207 173.016 174.600 -0.628 0.000 1.135 401 S CA -0.637 57.435 58.200 -0.213 0.000 0.858 401 S CB 1.092 64.260 63.200 -0.053 0.000 1.114 401 S HN 0.747 nan 8.310 nan 0.000 0.468 402 F N 0.068 119.972 119.950 -0.076 0.000 2.578 402 F HA 0.702 5.230 4.527 0.002 0.000 0.311 402 F C -0.734 174.891 175.800 -0.291 0.000 1.094 402 F CA -0.947 56.951 58.000 -0.169 0.000 0.923 402 F CB 2.494 41.360 39.000 -0.223 0.000 1.230 402 F HN 0.484 nan 8.300 nan 0.000 0.450 403 V N 2.045 121.938 119.914 -0.036 0.000 2.482 403 V HA 0.608 4.729 4.120 0.002 0.000 0.295 403 V C 0.242 176.384 176.094 0.081 0.000 1.026 403 V CA -0.944 61.327 62.300 -0.047 0.000 0.856 403 V CB 1.516 33.320 31.823 -0.032 0.000 1.001 403 V HN 0.946 nan 8.190 nan 0.000 0.424 404 G N 3.616 112.566 108.800 0.250 0.000 2.491 404 G HA2 0.520 4.482 3.960 0.002 0.000 0.242 404 G HA3 0.520 4.482 3.960 0.002 0.000 0.242 404 G C -0.432 174.579 174.900 0.185 0.000 1.266 404 G CA -0.051 45.282 45.100 0.388 0.000 0.844 404 G HN 0.607 nan 8.290 nan 0.000 0.571 405 E N -0.069 120.206 120.200 0.126 0.000 2.410 405 E HA 0.562 4.914 4.350 0.002 0.000 0.269 405 E C 0.869 177.512 176.600 0.072 0.000 0.937 405 E CA 0.047 56.486 56.400 0.066 0.000 0.793 405 E CB 1.843 31.551 29.700 0.013 0.000 1.314 405 E HN 0.904 nan 8.360 nan 0.000 0.447 406 G N 1.028 109.853 108.800 0.043 0.000 2.660 406 G HA2 -0.424 3.537 3.960 0.002 0.000 0.321 406 G HA3 -0.424 3.537 3.960 0.002 0.000 0.321 406 G C 0.975 175.898 174.900 0.039 0.000 1.246 406 G CA 0.798 45.919 45.100 0.035 0.000 1.000 406 G HN 0.701 nan 8.290 nan 0.000 0.550 407 G N -1.387 107.441 108.800 0.047 0.000 2.470 407 G HA2 0.057 4.018 3.960 0.002 0.000 0.220 407 G HA3 0.057 4.018 3.960 0.002 0.000 0.220 407 G C 1.313 176.133 174.900 -0.133 0.000 1.121 407 G CA 1.546 46.625 45.100 -0.035 0.000 0.766 407 G HN 0.646 nan 8.290 nan 0.000 0.553 408 Y N -0.849 119.382 120.300 -0.116 0.000 2.571 408 Y HA 0.291 4.842 4.550 0.002 0.000 0.275 408 Y C 2.336 178.228 175.900 -0.013 0.000 1.179 408 Y CA -0.514 57.498 58.100 -0.146 0.000 1.242 408 Y CB 0.485 38.815 38.460 -0.217 0.000 1.126 408 Y HN 0.048 nan 8.280 nan 0.000 0.524 409 R N 0.872 121.437 120.500 0.108 0.000 2.073 409 R HA -0.059 4.282 4.340 0.002 0.000 0.234 409 R C -0.009 176.370 176.300 0.132 0.000 1.134 409 R CA 1.509 57.683 56.100 0.122 0.000 0.952 409 R CB -0.151 30.188 30.300 0.064 0.000 0.850 409 R HN 0.012 nan 8.270 nan 0.000 0.433 410 I N 1.656 122.258 120.570 0.055 0.000 2.433 410 I HA 0.266 4.437 4.170 0.002 0.000 0.292 410 I C -0.489 175.614 176.117 -0.023 0.000 1.001 410 I CA -1.344 59.984 61.300 0.048 0.000 1.119 410 I CB 1.626 39.635 38.000 0.014 0.000 1.289 410 I HN -0.026 nan 8.210 nan 0.000 0.438 411 V N 2.799 122.729 119.914 0.027 0.000 2.715 411 V HA 0.909 5.030 4.120 0.002 0.000 0.310 411 V C 0.038 176.142 176.094 0.017 0.000 1.054 411 V CA -0.555 61.709 62.300 -0.060 0.000 0.928 411 V CB 1.520 33.328 31.823 -0.026 0.000 1.007 411 V HN 0.864 nan 8.190 nan 0.000 0.437 412 S N 2.343 118.014 115.700 -0.048 0.000 2.689 412 S HA 0.716 5.187 4.470 0.002 0.000 0.306 412 S C -2.140 172.491 174.600 0.052 0.000 1.104 412 S CA -1.624 56.579 58.200 0.006 0.000 0.973 412 S CB 1.854 65.031 63.200 -0.038 0.000 1.121 412 S HN 0.556 nan 8.310 nan 0.000 0.523 413 P HA -0.009 nan 4.420 nan 0.000 0.223 413 P C 1.124 178.466 177.300 0.070 0.000 1.144 413 P CA 1.307 64.468 63.100 0.101 0.000 0.783 413 P CB -0.414 31.327 31.700 0.069 0.000 0.771 414 T N -5.647 108.910 114.554 0.005 0.000 3.086 414 T HA 0.097 4.448 4.350 0.002 0.000 0.250 414 T C 0.812 175.460 174.700 -0.087 0.000 1.074 414 T CA -0.308 61.777 62.100 -0.024 0.000 0.988 414 T CB -0.569 68.277 68.868 -0.036 0.000 0.988 414 T HN -0.068 nan 8.240 nan 0.000 0.530 415 Q N 2.558 122.253 119.800 -0.176 0.000 2.263 415 Q HA 0.231 4.572 4.340 0.002 0.000 0.289 415 Q C 0.043 175.866 176.000 -0.296 0.000 1.061 415 Q CA 0.123 55.678 55.803 -0.412 0.000 0.927 415 Q CB 0.454 28.625 28.738 -0.945 0.000 1.154 415 Q HN 0.338 nan 8.270 nan 0.000 0.378 416 S N 3.533 119.117 115.700 -0.193 0.000 2.565 416 S HA 0.126 4.597 4.470 0.002 0.000 0.276 416 S C -0.488 174.170 174.600 0.095 0.000 1.326 416 S CA -0.880 57.309 58.200 -0.018 0.000 1.045 416 S CB 0.387 63.593 63.200 0.010 0.000 0.918 416 S HN 0.725 nan 8.310 nan 0.000 0.505 417 Q N 3.268 123.196 119.800 0.213 0.000 2.474 417 Q HA 0.252 4.593 4.340 0.002 0.000 0.256 417 Q C -0.604 175.602 176.000 0.343 0.000 1.048 417 Q CA 0.161 56.141 55.803 0.295 0.000 0.922 417 Q CB -0.004 28.849 28.738 0.192 0.000 1.288 417 Q HN 0.602 nan 8.270 nan 0.000 0.484 418 F N -2.529 117.575 119.950 0.256 0.000 2.693 418 F HA 0.663 5.191 4.527 0.002 0.000 0.309 418 F C -1.380 174.561 175.800 0.235 0.000 1.129 418 F CA -1.064 57.054 58.000 0.196 0.000 0.948 418 F CB 1.238 40.334 39.000 0.161 0.000 1.315 418 F HN 0.392 nan 8.300 nan 0.000 0.447 419 S N 1.855 117.767 115.700 0.353 0.000 2.482 419 S HA 0.729 5.200 4.470 0.002 0.000 0.303 419 S C -0.936 173.871 174.600 0.345 0.000 1.091 419 S CA -0.743 57.600 58.200 0.239 0.000 1.057 419 S CB 1.412 64.681 63.200 0.114 0.000 1.031 419 S HN 0.605 nan 8.310 nan 0.000 0.485 420 L N 4.221 125.661 121.223 0.361 0.000 2.277 420 L HA 0.543 4.884 4.340 0.002 0.000 0.284 420 L C -0.774 176.264 176.870 0.279 0.000 1.028 420 L CA -0.322 54.730 54.840 0.353 0.000 0.835 420 L CB 0.573 42.910 42.059 0.463 0.000 1.215 420 L HN 0.484 nan 8.230 nan 0.000 0.425 421 I N 3.692 124.362 120.570 0.168 0.000 2.359 421 I HA 0.366 4.537 4.170 0.002 0.000 0.294 421 I C -0.013 176.133 176.117 0.048 0.000 0.987 421 I CA -0.350 61.002 61.300 0.087 0.000 1.225 421 I CB 1.694 39.716 38.000 0.037 0.000 1.366 421 I HN 0.522 nan 8.210 nan 0.000 0.466 422 M N 5.897 125.507 119.600 0.017 0.000 2.129 422 M HA 0.363 4.844 4.480 0.002 0.000 0.348 422 M C -0.607 175.566 176.300 -0.211 0.000 1.116 422 M CA -0.313 54.887 55.300 -0.166 0.000 1.022 422 M CB 1.104 33.632 32.600 -0.121 0.000 1.599 422 M HN 0.475 nan 8.290 nan 0.000 0.449 423 E N 3.107 123.102 120.200 -0.343 0.000 2.133 423 E HA 0.513 4.864 4.350 0.002 0.000 0.274 423 E C -1.511 174.883 176.600 -0.344 0.000 0.930 423 E CA -0.314 55.971 56.400 -0.192 0.000 0.770 423 E CB 1.660 31.297 29.700 -0.106 0.000 1.104 423 E HN 0.403 nan 8.360 nan 0.000 0.403 424 F N 1.915 121.924 119.950 0.097 0.000 2.508 424 F HA 0.189 4.717 4.527 0.002 0.000 0.325 424 F C 0.665 176.589 175.800 0.205 0.000 1.090 424 F CA -1.078 57.030 58.000 0.179 0.000 0.945 424 F CB 1.242 40.391 39.000 0.248 0.000 1.156 424 F HN 0.412 nan 8.300 nan 0.000 0.463 425 D N 0.411 121.049 120.400 0.397 0.000 2.447 425 D HA 0.054 4.695 4.640 0.002 0.000 0.265 425 D C 0.917 177.394 176.300 0.296 0.000 1.250 425 D CA -0.460 53.707 54.000 0.278 0.000 1.046 425 D CB 0.255 41.218 40.800 0.272 0.000 1.095 425 D HN 0.719 nan 8.370 nan 0.000 0.555 426 Q N -0.995 118.831 119.800 0.044 0.000 2.364 426 Q HA -0.088 4.253 4.340 0.002 0.000 0.207 426 Q C 0.941 176.909 176.000 -0.053 0.000 0.970 426 Q CA 1.009 56.762 55.803 -0.083 0.000 0.888 426 Q CB -0.489 28.044 28.738 -0.342 0.000 0.951 426 Q HN 0.480 nan 8.270 nan 0.000 0.469 427 F N 0.625 120.729 119.950 0.257 0.000 2.797 427 F HA 0.363 4.891 4.527 0.002 0.000 0.302 427 F C 1.461 177.431 175.800 0.283 0.000 1.130 427 F CA 0.394 58.533 58.000 0.231 0.000 1.387 427 F CB 0.439 39.537 39.000 0.163 0.000 1.107 427 F HN 0.234 nan 8.300 nan 0.000 0.577 428 G N 0.794 109.888 108.800 0.490 0.000 2.149 428 G HA2 -0.263 3.698 3.960 0.002 0.000 0.235 428 G HA3 -0.263 3.698 3.960 0.002 0.000 0.235 428 G C -0.043 175.263 174.900 0.677 0.000 1.018 428 G CA -0.439 44.920 45.100 0.431 0.000 0.728 428 G HN 0.400 nan 8.290 nan 0.000 0.508 429 Q N -0.642 119.559 119.800 0.668 0.000 2.274 429 Q HA 0.597 4.938 4.340 0.002 0.000 0.256 429 Q C 0.299 176.626 176.000 0.546 0.000 0.927 429 Q CA -0.960 55.233 55.803 0.651 0.000 0.939 429 Q CB 2.009 31.006 28.738 0.432 0.000 1.201 429 Q HN 0.313 nan 8.270 nan 0.000 0.426 430 L N 3.134 124.628 121.223 0.450 0.000 2.499 430 L HA 0.094 4.436 4.340 0.002 0.000 0.273 430 L C -0.516 176.316 176.870 -0.064 0.000 1.195 430 L CA 1.012 55.758 54.840 -0.157 0.000 0.882 430 L CB 0.288 42.060 42.059 -0.478 0.000 1.133 430 L HN 0.647 nan 8.230 nan 0.000 0.483 431 M N 2.758 122.265 119.600 -0.155 0.000 2.267 431 M HA 0.213 4.694 4.480 0.002 0.000 0.303 431 M C 1.427 177.670 176.300 -0.096 0.000 1.164 431 M CA 0.099 55.361 55.300 -0.063 0.000 1.060 431 M CB 1.347 33.923 32.600 -0.040 0.000 1.455 431 M HN 0.739 nan 8.290 nan 0.000 0.483 432 S N -1.771 113.895 115.700 -0.056 0.000 2.562 432 S HA -0.050 4.421 4.470 0.002 0.000 0.221 432 S C 1.269 175.815 174.600 -0.091 0.000 0.975 432 S CA 0.855 59.014 58.200 -0.069 0.000 0.918 432 S CB -0.763 62.407 63.200 -0.051 0.000 0.772 432 S HN 0.874 nan 8.310 nan 0.000 0.531 433 T N -1.867 112.639 114.554 -0.079 0.000 3.060 433 T HA 0.409 4.760 4.350 0.002 0.000 0.249 433 T C 1.038 175.702 174.700 -0.059 0.000 1.079 433 T CA 0.126 62.186 62.100 -0.068 0.000 1.013 433 T CB -0.097 68.743 68.868 -0.046 0.000 0.975 433 T HN 0.398 nan 8.240 nan 0.000 0.518 434 G N 1.186 109.942 108.800 -0.073 0.000 2.616 434 G HA2 0.306 4.267 3.960 0.002 0.000 0.268 434 G HA3 0.306 4.267 3.960 0.002 0.000 0.268 434 G C 0.411 175.320 174.900 0.016 0.000 1.213 434 G CA -0.656 44.419 45.100 -0.043 0.000 0.926 434 G HN 0.266 nan 8.290 nan 0.000 0.523 435 N N -1.165 117.579 118.700 0.073 0.000 2.244 435 N HA -0.021 4.720 4.740 0.002 0.000 0.183 435 N C 0.453 176.092 175.510 0.215 0.000 1.016 435 N CA 0.772 53.918 53.050 0.159 0.000 0.866 435 N CB 0.040 38.627 38.487 0.167 0.000 0.980 435 N HN 0.358 nan 8.380 nan 0.000 0.430 436 I N 1.032 121.673 120.570 0.118 0.000 2.362 436 I HA 0.285 4.456 4.170 0.002 0.000 0.289 436 I C -0.826 175.247 176.117 -0.074 0.000 0.994 436 I CA -0.850 60.492 61.300 0.069 0.000 1.158 436 I CB 1.331 39.357 38.000 0.044 0.000 1.315 436 I HN 0.178 nan 8.210 nan 0.000 0.451 437 N N 2.060 120.737 118.700 -0.039 0.000 2.972 437 N HA 0.221 4.962 4.740 0.002 0.000 0.262 437 N C 0.211 175.678 175.510 -0.071 0.000 1.478 437 N CA -0.724 52.253 53.050 -0.121 0.000 0.841 437 N CB 0.956 39.391 38.487 -0.085 0.000 1.512 437 N HN 0.314 nan 8.380 nan 0.000 0.548 438 S N -2.277 113.384 115.700 -0.065 0.000 2.603 438 S HA -0.108 4.363 4.470 0.002 0.000 0.229 438 S C 1.235 175.873 174.600 0.064 0.000 0.972 438 S CA 0.946 59.168 58.200 0.037 0.000 0.935 438 S CB -1.403 61.832 63.200 0.059 0.000 0.769 438 S HN 0.812 nan 8.310 nan 0.000 0.536 439 T N -0.442 114.128 114.554 0.027 0.000 3.085 439 T HA 0.074 4.425 4.350 0.002 0.000 0.263 439 T C 0.936 175.692 174.700 0.093 0.000 1.127 439 T CA 0.764 62.882 62.100 0.029 0.000 1.103 439 T CB -0.724 68.110 68.868 -0.057 0.000 0.921 439 T HN 0.638 nan 8.240 nan 0.000 0.510 440 T N -1.074 113.561 114.554 0.135 0.000 2.910 440 T HA 0.498 4.849 4.350 0.002 0.000 0.287 440 T C -0.290 174.510 174.700 0.167 0.000 1.050 440 T CA -0.753 61.438 62.100 0.152 0.000 1.011 440 T CB 1.196 70.171 68.868 0.179 0.000 1.195 440 T HN 0.013 nan 8.240 nan 0.000 0.540 441 T N 2.728 117.366 114.554 0.140 0.000 2.871 441 T HA 0.245 4.597 4.350 0.002 0.000 0.296 441 T C -0.873 173.986 174.700 0.265 0.000 0.998 441 T CA -0.020 62.167 62.100 0.144 0.000 1.162 441 T CB -0.525 68.371 68.868 0.048 0.000 0.947 441 T HN 0.541 nan 8.240 nan 0.000 0.536 442 W N 2.096 123.421 121.300 0.042 0.000 3.707 442 W HA 0.480 5.141 4.660 0.002 0.000 0.294 442 W C -0.399 176.186 176.519 0.110 0.000 1.248 442 W CA -0.568 56.810 57.345 0.056 0.000 1.217 442 W CB 1.615 31.123 29.460 0.081 0.000 1.306 442 W HN 0.998 nan 8.180 nan 0.000 0.532 443 G N 2.488 110.885 108.800 -0.672 0.000 2.323 443 G HA2 0.136 4.097 3.960 0.002 0.000 0.291 443 G HA3 0.136 4.097 3.960 0.002 0.000 0.291 443 G C -1.766 172.751 174.900 -0.640 0.000 1.278 443 G CA -0.960 43.831 45.100 -0.515 0.000 0.860 443 G HN 0.456 nan 8.290 nan 0.000 0.504 444 E N 0.267 120.236 120.200 -0.385 0.000 2.313 444 E HA 0.415 4.766 4.350 0.002 0.000 0.276 444 E C -0.144 176.357 176.600 -0.163 0.000 1.031 444 E CA -0.512 55.674 56.400 -0.357 0.000 0.857 444 E CB 0.809 30.456 29.700 -0.088 0.000 1.040 444 E HN 0.440 nan 8.360 nan 0.000 0.408 445 K N 5.848 126.012 120.400 -0.394 0.000 2.284 445 K HA 0.274 4.595 4.320 0.002 0.000 0.287 445 K C -2.380 174.065 176.600 -0.259 0.000 1.081 445 K CA -2.017 53.981 56.287 -0.481 0.000 0.910 445 K CB 0.771 32.486 32.500 -1.308 0.000 1.088 445 K HN 0.298 nan 8.250 nan 0.000 0.478 446 P HA -0.016 nan 4.420 nan 0.000 0.275 446 P C -1.105 176.185 177.300 -0.017 0.000 1.228 446 P CA -0.401 62.693 63.100 -0.010 0.000 0.786 446 P CB 0.385 32.111 31.700 0.043 0.000 0.927 447 W N 2.689 123.920 121.300 -0.114 0.000 2.322 447 W HA 0.347 5.007 4.660 0.001 0.000 0.328 447 W C 1.206 177.684 176.519 -0.069 0.000 1.395 447 W CA 2.203 59.485 57.345 -0.105 0.000 1.267 447 W CB -0.110 29.301 29.460 -0.082 0.000 1.259 447 W HN 0.798 nan 8.180 nan 0.000 0.560 448 G N 3.331 111.813 108.800 -0.531 0.000 2.195 448 G HA2 -0.287 3.674 3.960 0.002 0.000 0.224 448 G HA3 -0.287 3.674 3.960 0.002 0.000 0.224 448 G C -0.472 174.301 174.900 -0.212 0.000 0.990 448 G CA 0.126 44.973 45.100 -0.423 0.000 0.639 448 G HN 1.055 nan 8.290 nan 0.000 0.514 449 N N -1.518 117.091 118.700 -0.151 0.000 2.934 449 N HA 0.534 5.275 4.740 0.002 0.000 0.253 449 N C -0.359 175.153 175.510 0.003 0.000 1.466 449 N CA -0.908 52.108 53.050 -0.058 0.000 0.858 449 N CB 0.275 38.762 38.487 0.000 0.000 1.459 449 N HN -0.149 nan 8.380 nan 0.000 0.532 450 N N -0.728 118.038 118.700 0.111 0.000 2.320 450 N HA 0.106 4.847 4.740 0.002 0.000 0.237 450 N C -0.440 175.303 175.510 0.387 0.000 1.129 450 N CA 0.034 53.288 53.050 0.340 0.000 0.854 450 N CB -0.051 38.600 38.487 0.274 0.000 1.083 450 N HN 0.813 nan 8.380 nan 0.000 0.504 451 T N -2.353 112.355 114.554 0.258 0.000 2.754 451 T HA 0.440 4.791 4.350 0.002 0.000 0.286 451 T C 0.342 175.243 174.700 0.336 0.000 0.997 451 T CA -0.460 61.766 62.100 0.210 0.000 0.982 451 T CB 1.401 70.344 68.868 0.125 0.000 1.027 451 T HN -0.197 nan 8.240 nan 0.000 0.529 452 V N 2.474 122.515 119.914 0.210 0.000 2.376 452 V HA 0.322 4.443 4.120 0.002 0.000 0.287 452 V C -0.498 175.683 176.094 0.144 0.000 1.015 452 V CA -0.873 61.548 62.300 0.201 0.000 0.834 452 V CB 1.343 33.195 31.823 0.049 0.000 1.001 452 V HN 0.823 nan 8.190 nan 0.000 0.428 453 Q N 6.951 126.844 119.800 0.155 0.000 2.377 453 Q HA 0.296 4.637 4.340 0.002 0.000 0.249 453 Q C -1.732 174.440 176.000 0.285 0.000 1.005 453 Q CA -2.021 53.892 55.803 0.184 0.000 0.912 453 Q CB 1.771 30.618 28.738 0.182 0.000 1.223 453 Q HN 0.468 nan 8.270 nan 0.000 0.459 454 P HA -0.026 nan 4.420 nan 0.000 0.240 454 P C 0.239 177.726 177.300 0.312 0.000 1.190 454 P CA 0.217 63.511 63.100 0.324 0.000 0.781 454 P CB 0.589 32.413 31.700 0.206 0.000 0.931 455 R N 1.962 122.561 120.500 0.164 0.000 2.288 455 R HA 0.248 4.589 4.340 0.002 0.000 0.330 455 R C -2.247 173.807 176.300 -0.410 0.000 1.069 455 R CA -1.664 54.405 56.100 -0.050 0.000 0.941 455 R CB -0.104 30.177 30.300 -0.031 0.000 0.998 455 R HN 0.016 nan 8.270 nan 0.000 0.452 456 P HA -0.001 nan 4.420 nan 0.000 0.268 456 P C -0.819 175.857 177.300 -1.039 0.000 1.204 456 P CA -0.018 62.099 63.100 -1.638 0.000 0.768 456 P CB 1.377 32.553 31.700 -0.874 0.000 0.842 457 S N 1.266 116.182 115.700 -1.307 0.000 2.704 457 S HA 0.295 4.766 4.470 0.002 0.000 0.305 457 S C 1.259 175.712 174.600 -0.246 0.000 1.107 457 S CA -0.326 57.586 58.200 -0.480 0.000 0.993 457 S CB 0.471 63.544 63.200 -0.211 0.000 1.110 457 S HN 0.666 nan 8.310 nan 0.000 0.534 458 H N 0.035 119.059 119.070 -0.075 0.000 2.456 458 H HA -0.005 4.552 4.556 0.002 0.000 0.296 458 H C 1.740 177.150 175.328 0.137 0.000 1.079 458 H CA 1.919 57.999 56.048 0.054 0.000 1.322 458 H CB -0.938 28.859 29.762 0.059 0.000 1.388 458 H HN 0.654 nan 8.280 nan 0.000 0.538 459 T N -3.114 111.178 114.554 -0.436 0.000 3.007 459 T HA -0.177 4.175 4.350 0.002 0.000 0.270 459 T C 1.267 176.060 174.700 0.156 0.000 1.107 459 T CA 0.737 62.708 62.100 -0.215 0.000 1.118 459 T CB -0.484 68.276 68.868 -0.180 0.000 0.889 459 T HN 0.447 nan 8.240 nan 0.000 0.506 460 W N 2.201 123.468 121.300 -0.054 0.000 2.392 460 W HA 0.195 4.856 4.660 0.002 0.000 0.279 460 W C 2.388 178.906 176.519 -0.002 0.000 1.225 460 W CA -0.155 57.196 57.345 0.009 0.000 1.233 460 W CB -0.529 28.987 29.460 0.094 0.000 1.122 460 W HN 0.300 nan 8.180 nan 0.000 0.561 461 K N 0.508 121.046 120.400 0.231 0.000 2.209 461 K HA -0.149 4.172 4.320 0.002 0.000 0.204 461 K C 1.760 178.350 176.600 -0.016 0.000 1.048 461 K CA 0.991 57.335 56.287 0.094 0.000 0.940 461 K CB -0.397 32.192 32.500 0.149 0.000 0.729 461 K HN 0.166 nan 8.250 nan 0.000 0.451 462 L N 0.213 121.445 121.223 0.015 0.000 2.353 462 L HA -0.183 4.158 4.340 0.002 0.000 0.220 462 L C 2.047 178.892 176.870 -0.043 0.000 1.133 462 L CA 0.446 55.278 54.840 -0.012 0.000 0.798 462 L CB -0.249 41.805 42.059 -0.009 0.000 0.922 462 L HN 0.294 nan 8.230 nan 0.000 0.445 463 C N -0.596 118.661 119.300 -0.072 0.000 2.626 463 C HA 0.148 4.609 4.460 0.002 0.000 0.266 463 C C 1.333 176.269 174.990 -0.092 0.000 1.317 463 C CA -0.497 58.468 59.018 -0.089 0.000 1.716 463 C CB -0.726 26.945 27.740 -0.115 0.000 1.819 463 C HN 0.286 nan 8.230 nan 0.000 0.578 464 M N 2.362 121.819 119.600 -0.239 0.000 2.255 464 M HA 0.281 4.762 4.480 0.002 0.000 0.336 464 M C -2.439 173.728 176.300 -0.222 0.000 1.135 464 M CA -2.807 52.181 55.300 -0.520 0.000 1.145 464 M CB -0.126 31.713 32.600 -1.269 0.000 1.473 464 M HN -0.167 nan 8.290 nan 0.000 0.462 465 P HA -0.000 nan 4.420 nan 0.000 0.270 465 P C -0.214 177.204 177.300 0.198 0.000 1.242 465 P CA -0.141 62.842 63.100 -0.196 0.000 0.768 465 P CB -0.096 31.173 31.700 -0.718 0.000 0.820 466 N N 3.569 122.455 118.700 0.311 0.000 2.142 466 N HA -0.158 4.583 4.740 0.002 0.000 0.282 466 N C 1.315 176.972 175.510 0.244 0.000 1.342 466 N CA 0.470 53.659 53.050 0.231 0.000 0.831 466 N CB 0.260 38.818 38.487 0.119 0.000 1.083 466 N HN 0.353 nan 8.380 nan 0.000 0.492 467 R N 3.156 123.803 120.500 0.245 0.000 2.115 467 R HA -0.108 4.233 4.340 0.002 0.000 0.230 467 R C 1.791 178.126 176.300 0.059 0.000 1.111 467 R CA 1.359 57.559 56.100 0.165 0.000 0.976 467 R CB 0.060 30.424 30.300 0.108 0.000 0.870 467 R HN 0.710 nan 8.270 nan 0.000 0.445 468 E N -0.574 119.640 120.200 0.023 0.000 2.072 468 E HA -0.121 4.230 4.350 0.002 0.000 0.190 468 E C 1.713 178.258 176.600 -0.091 0.000 0.982 468 E CA 1.132 57.517 56.400 -0.026 0.000 0.803 468 E CB 0.252 29.938 29.700 -0.023 0.000 0.755 468 E HN 0.153 nan 8.360 nan 0.000 0.453 469 V N 0.338 120.142 119.914 -0.183 0.000 2.358 469 V HA -0.210 3.911 4.120 0.002 0.000 0.246 469 V C 0.765 176.535 176.094 -0.540 0.000 1.047 469 V CA 1.435 63.480 62.300 -0.424 0.000 1.035 469 V CB -0.396 31.039 31.823 -0.648 0.000 0.658 469 V HN 0.301 nan 8.190 nan 0.000 0.452 470 Y N 0.141 120.444 120.300 0.006 0.000 2.813 470 Y HA 0.282 4.833 4.550 0.002 0.000 0.378 470 Y C 1.829 177.717 175.900 -0.020 0.000 1.023 470 Y CA -0.256 57.834 58.100 -0.017 0.000 1.567 470 Y CB -0.253 38.181 38.460 -0.044 0.000 1.492 470 Y HN 0.206 nan 8.280 nan 0.000 0.533 471 S N -1.742 113.986 115.700 0.047 0.000 2.453 471 S HA -0.024 4.447 4.470 0.002 0.000 0.231 471 S C 0.911 175.524 174.600 0.021 0.000 1.005 471 S CA 0.656 58.869 58.200 0.022 0.000 0.949 471 S CB -0.413 62.783 63.200 -0.006 0.000 0.774 471 S HN 0.424 nan 8.310 nan 0.000 0.510 472 T N -0.428 114.147 114.554 0.036 0.000 2.908 472 T HA 0.665 5.016 4.350 0.002 0.000 0.290 472 T C -3.408 171.323 174.700 0.051 0.000 1.034 472 T CA -2.458 59.659 62.100 0.028 0.000 1.010 472 T CB 1.301 70.179 68.868 0.016 0.000 1.068 472 T HN -0.141 nan 8.240 nan 0.000 0.481 473 P HA 0.421 nan 4.420 nan 0.000 0.266 473 P C -0.891 176.413 177.300 0.008 0.000 1.195 473 P CA -0.149 62.947 63.100 -0.006 0.000 0.768 473 P CB 0.254 31.933 31.700 -0.035 0.000 0.838 474 A N 2.152 124.957 122.820 -0.025 0.000 2.354 474 A HA 0.885 5.206 4.320 0.002 0.000 0.321 474 A C -0.872 176.646 177.584 -0.109 0.000 1.125 474 A CA -0.405 51.623 52.037 -0.014 0.000 0.799 474 A CB 1.585 20.633 19.000 0.080 0.000 1.293 474 A HN 0.555 nan 8.150 nan 0.000 0.452 475 A N -0.024 122.751 122.820 -0.074 0.000 2.572 475 A HA 0.828 5.149 4.320 0.002 0.000 0.295 475 A C -0.676 176.876 177.584 -0.054 0.000 1.072 475 A CA -0.453 51.518 52.037 -0.110 0.000 0.691 475 A CB 1.450 20.394 19.000 -0.094 0.000 1.291 475 A HN 0.963 nan 8.150 nan 0.000 0.404 476 T N 1.840 116.354 114.554 -0.067 0.000 2.965 476 T HA 0.445 4.796 4.350 0.002 0.000 0.306 476 T C -0.748 174.002 174.700 0.083 0.000 0.991 476 T CA 0.025 62.160 62.100 0.058 0.000 1.001 476 T CB 0.727 69.721 68.868 0.211 0.000 0.984 476 T HN 0.626 nan 8.240 nan 0.000 0.446 477 I N 4.156 124.767 120.570 0.068 0.000 2.331 477 I HA 0.578 4.749 4.170 0.002 0.000 0.292 477 I C 0.004 176.183 176.117 0.104 0.000 0.998 477 I CA 0.105 61.445 61.300 0.067 0.000 1.267 477 I CB 0.473 38.478 38.000 0.009 0.000 1.386 477 I HN 0.732 nan 8.210 nan 0.000 0.476 478 S N 6.508 122.291 115.700 0.137 0.000 2.627 478 S HA 0.538 5.009 4.470 0.002 0.000 0.283 478 S C -0.413 174.213 174.600 0.043 0.000 1.127 478 S CA -1.044 57.202 58.200 0.078 0.000 0.863 478 S CB 1.581 64.805 63.200 0.039 0.000 1.121 478 S HN 0.781 nan 8.310 nan 0.000 0.479 479 R N -0.346 120.162 120.500 0.014 0.000 2.679 479 R HA 0.299 4.640 4.340 0.002 0.000 0.268 479 R C -0.914 175.400 176.300 0.023 0.000 1.044 479 R CA -0.006 56.100 56.100 0.010 0.000 1.105 479 R CB 0.118 30.420 30.300 0.003 0.000 0.989 479 R HN 0.770 nan 8.270 nan 0.000 0.447 480 C N 5.029 124.352 119.300 0.038 0.000 2.801 480 C HA 0.468 4.929 4.460 0.002 0.000 0.296 480 C C 0.447 175.478 174.990 0.068 0.000 1.054 480 C CA -0.378 58.687 59.018 0.078 0.000 1.442 480 C CB -0.361 27.463 27.740 0.140 0.000 1.860 480 C HN 0.973 nan 8.230 nan 0.000 0.459 481 G N 5.038 113.868 108.800 0.050 0.000 2.380 481 G HA2 0.428 4.389 3.960 0.002 0.000 0.242 481 G HA3 0.428 4.389 3.960 0.002 0.000 0.242 481 G C -0.522 174.411 174.900 0.055 0.000 1.298 481 G CA -0.042 45.084 45.100 0.044 0.000 0.878 481 G HN 0.829 nan 8.290 nan 0.000 0.542 482 L N 2.145 123.407 121.223 0.065 0.000 2.329 482 L HA 0.310 4.651 4.340 0.002 0.000 0.279 482 L C 0.423 177.327 176.870 0.057 0.000 1.014 482 L CA -0.753 54.133 54.840 0.076 0.000 0.814 482 L CB 1.762 43.910 42.059 0.148 0.000 1.257 482 L HN 0.597 nan 8.230 nan 0.000 0.424 483 D N 1.105 121.529 120.400 0.040 0.000 2.751 483 D HA -0.185 4.456 4.640 0.002 0.000 0.233 483 D C 1.175 177.489 176.300 0.024 0.000 1.149 483 D CA 1.030 55.049 54.000 0.032 0.000 0.682 483 D CB -0.280 40.549 40.800 0.048 0.000 1.068 483 D HN 0.623 nan 8.370 nan 0.000 0.429 484 S N -0.975 114.736 115.700 0.018 0.000 2.382 484 S HA -0.103 4.368 4.470 0.002 0.000 0.228 484 S C 2.133 176.738 174.600 0.009 0.000 1.027 484 S CA 1.074 59.283 58.200 0.015 0.000 0.991 484 S CB 0.024 63.230 63.200 0.011 0.000 0.823 484 S HN 0.536 nan 8.310 nan 0.000 0.469 485 I N 1.649 122.221 120.570 0.003 0.000 2.179 485 I HA -0.199 3.972 4.170 0.002 0.000 0.242 485 I C 2.720 178.839 176.117 0.003 0.000 1.088 485 I CA 1.175 62.475 61.300 -0.001 0.000 1.357 485 I CB -0.505 37.491 38.000 -0.007 0.000 1.051 485 I HN 0.265 nan 8.210 nan 0.000 0.409 486 A N 0.526 123.349 122.820 0.006 0.000 1.933 486 A HA -0.146 4.175 4.320 0.002 0.000 0.218 486 A C 2.195 179.787 177.584 0.012 0.000 1.175 486 A CA 1.978 54.020 52.037 0.009 0.000 0.628 486 A CB -0.890 18.117 19.000 0.012 0.000 0.814 486 A HN 0.399 nan 8.150 nan 0.000 0.444 487 V N -3.499 116.425 119.914 0.016 0.000 3.649 487 V HA 0.211 4.332 4.120 0.002 0.000 0.275 487 V C 0.440 176.542 176.094 0.014 0.000 1.281 487 V CA 0.822 63.133 62.300 0.018 0.000 1.143 487 V CB -0.699 31.140 31.823 0.026 0.000 0.892 487 V HN 0.477 nan 8.190 nan 0.000 0.441 488 D N 1.539 121.945 120.400 0.011 0.000 2.686 488 D HA -0.130 4.511 4.640 0.002 0.000 0.235 488 D C 1.300 177.606 176.300 0.009 0.000 1.160 488 D CA 1.504 55.509 54.000 0.008 0.000 0.645 488 D CB -1.440 39.364 40.800 0.006 0.000 1.039 488 D HN 1.508 nan 8.370 nan 0.000 0.423 489 G N -1.149 107.657 108.800 0.011 0.000 2.225 489 G HA2 -0.089 3.872 3.960 0.002 0.000 0.267 489 G HA3 -0.089 3.872 3.960 0.002 0.000 0.267 489 G C 0.582 175.491 174.900 0.014 0.000 1.024 489 G CA 0.683 45.790 45.100 0.012 0.000 0.784 489 G HN 1.483 nan 8.290 nan 0.000 0.507 490 A N 0.098 122.928 122.820 0.017 0.000 2.584 490 A HA 0.476 4.797 4.320 0.002 0.000 0.239 490 A C 0.148 177.744 177.584 0.020 0.000 1.043 490 A CA 0.367 52.415 52.037 0.018 0.000 0.756 490 A CB 0.346 19.358 19.000 0.021 0.000 0.963 490 A HN 0.216 nan 8.150 nan 0.000 0.511 491 P HA -0.068 nan 4.420 nan 0.000 0.219 491 P C 0.845 178.158 177.300 0.020 0.000 1.146 491 P CA 1.401 64.511 63.100 0.016 0.000 0.808 491 P CB 0.214 31.922 31.700 0.014 0.000 0.779 492 S N -0.455 115.260 115.700 0.024 0.000 2.685 492 S HA 0.177 4.648 4.470 0.002 0.000 0.240 492 S C 0.965 175.589 174.600 0.039 0.000 0.967 492 S CA -0.084 58.133 58.200 0.029 0.000 1.009 492 S CB -0.370 62.847 63.200 0.029 0.000 0.776 492 S HN 0.072 nan 8.310 nan 0.000 0.467 493 R N 0.872 121.395 120.500 0.039 0.000 2.613 493 R HA 0.351 4.692 4.340 0.002 0.000 0.361 493 R C -0.415 175.917 176.300 0.053 0.000 1.072 493 R CA -0.031 56.100 56.100 0.052 0.000 1.089 493 R CB 0.443 30.772 30.300 0.049 0.000 1.343 493 R HN 0.112 nan 8.270 nan 0.000 0.571 494 S N 1.267 116.989 115.700 0.037 0.000 2.501 494 S HA 0.602 5.073 4.470 0.002 0.000 0.301 494 S C 0.471 175.070 174.600 -0.002 0.000 1.096 494 S CA -0.739 57.477 58.200 0.026 0.000 1.063 494 S CB 1.843 65.053 63.200 0.017 0.000 1.042 494 S HN 0.293 nan 8.310 nan 0.000 0.494 495 I N -0.661 119.890 120.570 -0.031 0.000 3.709 495 I HA 0.722 4.893 4.170 0.002 0.000 0.274 495 I C -1.025 175.041 176.117 -0.084 0.000 1.240 495 I CA -0.997 60.222 61.300 -0.135 0.000 1.076 495 I CB 1.086 38.852 38.000 -0.390 0.000 1.389 495 I HN 0.268 nan 8.210 nan 0.000 0.529 496 D N 0.672 120.997 120.400 -0.126 0.000 2.342 496 D HA 0.406 5.047 4.640 0.002 0.000 0.243 496 D C -1.556 174.690 176.300 -0.090 0.000 1.019 496 D CA -0.076 53.883 54.000 -0.068 0.000 0.864 496 D CB 2.335 43.098 40.800 -0.061 0.000 1.315 496 D HN 0.635 nan 8.370 nan 0.000 0.468 497 C N 2.801 122.070 119.300 -0.051 0.000 2.364 497 C HA 0.616 5.077 4.460 0.002 0.000 0.324 497 C C -0.416 174.548 174.990 -0.042 0.000 1.234 497 C CA -0.675 58.233 59.018 -0.184 0.000 1.417 497 C CB -0.193 27.437 27.740 -0.182 0.000 2.101 497 C HN 0.645 nan 8.230 nan 0.000 0.466 498 M N 6.486 125.966 119.600 -0.200 0.000 2.129 498 M HA 0.491 4.972 4.480 0.002 0.000 0.348 498 M C -0.926 175.120 176.300 -0.423 0.000 1.116 498 M CA -0.659 54.523 55.300 -0.197 0.000 1.022 498 M CB 0.972 33.475 32.600 -0.162 0.000 1.599 498 M HN 0.769 nan 8.290 nan 0.000 0.449 499 L N 7.397 128.194 121.223 -0.710 0.000 2.313 499 L HA 0.460 4.801 4.340 0.002 0.000 0.282 499 L C -1.169 175.364 176.870 -0.561 0.000 1.092 499 L CA 0.365 54.628 54.840 -0.961 0.000 0.831 499 L CB 0.312 41.427 42.059 -1.573 0.000 1.159 499 L HN 0.642 nan 8.230 nan 0.000 0.442 500 I N 6.484 126.772 120.570 -0.470 0.000 2.359 500 I HA 0.341 4.512 4.170 0.002 0.000 0.294 500 I C -0.363 175.543 176.117 -0.353 0.000 0.987 500 I CA -0.463 60.642 61.300 -0.326 0.000 1.225 500 I CB 1.327 39.194 38.000 -0.223 0.000 1.366 500 I HN 0.485 nan 8.210 nan 0.000 0.466 501 I N 6.580 126.943 120.570 -0.344 0.000 2.330 501 I HA 0.271 4.442 4.170 0.002 0.000 0.289 501 I C -0.053 175.905 176.117 -0.264 0.000 1.001 501 I CA -0.366 60.678 61.300 -0.427 0.000 1.193 501 I CB 0.813 38.387 38.000 -0.710 0.000 1.345 501 I HN 0.634 nan 8.210 nan 0.000 0.461 502 N N 3.366 121.956 118.700 -0.184 0.000 2.754 502 N HA -0.207 4.534 4.740 0.002 0.000 0.248 502 N C -0.019 175.455 175.510 -0.060 0.000 1.093 502 N CA 0.744 53.749 53.050 -0.074 0.000 0.699 502 N CB -0.980 37.497 38.487 -0.017 0.000 1.016 502 N HN 0.631 nan 8.380 nan 0.000 0.552 503 K N 1.231 121.585 120.400 -0.077 0.000 2.379 503 K HA 0.211 4.532 4.320 0.002 0.000 0.284 503 K C -2.275 174.301 176.600 -0.040 0.000 1.044 503 K CA -1.143 55.110 56.287 -0.057 0.000 0.974 503 K CB 0.608 33.068 32.500 -0.066 0.000 0.962 503 K HN -0.119 nan 8.250 nan 0.000 0.474 504 P HA -0.023 nan 4.420 nan 0.000 0.265 504 P C -1.475 175.811 177.300 -0.023 0.000 1.187 504 P CA 0.259 63.341 63.100 -0.029 0.000 0.766 504 P CB 0.519 32.203 31.700 -0.027 0.000 0.820 505 K N 2.243 122.631 120.400 -0.020 0.000 2.588 505 K HA 0.480 4.801 4.320 0.002 0.000 0.250 505 K C 0.464 177.055 176.600 -0.014 0.000 0.972 505 K CA -0.161 56.117 56.287 -0.014 0.000 0.821 505 K CB 0.986 33.479 32.500 -0.011 0.000 1.249 505 K HN 0.637 nan 8.250 nan 0.000 0.442 506 G N 1.494 110.286 108.800 -0.013 0.000 2.611 506 G HA2 -0.343 3.618 3.960 0.002 0.000 0.301 506 G HA3 -0.343 3.618 3.960 0.002 0.000 0.301 506 G C 0.452 175.344 174.900 -0.014 0.000 1.233 506 G CA 0.476 45.569 45.100 -0.012 0.000 0.993 506 G HN 1.132 nan 8.290 nan 0.000 0.553 507 V N -1.598 118.310 119.914 -0.011 0.000 3.342 507 V HA 0.750 4.871 4.120 0.002 0.000 0.322 507 V C 1.220 177.308 176.094 -0.011 0.000 1.370 507 V CA 0.778 63.071 62.300 -0.012 0.000 1.170 507 V CB -0.308 31.513 31.823 -0.003 0.000 1.101 507 V HN 2.124 nan 8.190 nan 0.000 0.442 508 A N 0.532 123.347 122.820 -0.008 0.000 2.477 508 A HA 0.493 4.814 4.320 0.002 0.000 0.246 508 A C 1.281 178.840 177.584 -0.041 0.000 1.078 508 A CA 0.718 52.760 52.037 0.009 0.000 0.770 508 A CB 0.393 19.409 19.000 0.026 0.000 1.011 508 A HN 0.444 nan 8.150 nan 0.000 0.494 509 T N 1.085 115.594 114.554 -0.075 0.000 2.976 509 T HA 0.123 4.474 4.350 0.002 0.000 0.257 509 T C -0.315 174.097 174.700 -0.481 0.000 1.051 509 T CA 1.467 63.379 62.100 -0.314 0.000 1.141 509 T CB -0.238 68.374 68.868 -0.427 0.000 0.881 509 T HN 0.573 nan 8.240 nan 0.000 0.461 510 Y N 1.228 121.581 120.300 0.089 0.000 2.462 510 Y HA 0.548 5.099 4.550 0.002 0.000 0.346 510 Y C 0.258 176.241 175.900 0.139 0.000 0.976 510 Y CA -1.510 56.636 58.100 0.077 0.000 1.044 510 Y CB 1.729 40.226 38.460 0.061 0.000 1.230 510 Y HN -0.077 nan 8.280 nan 0.000 0.455 511 T N 0.693 115.366 114.554 0.198 0.000 2.909 511 T HA 0.820 5.171 4.350 0.002 0.000 0.299 511 T C -1.337 173.374 174.700 0.018 0.000 1.073 511 T CA -0.863 61.319 62.100 0.136 0.000 0.999 511 T CB 1.189 70.075 68.868 0.029 0.000 1.098 511 T HN 0.534 nan 8.240 nan 0.000 0.477 512 L N 2.166 123.410 121.223 0.035 0.000 2.356 512 L HA 0.593 4.934 4.340 0.002 0.000 0.277 512 L C -0.295 176.442 176.870 -0.223 0.000 0.996 512 L CA -0.788 53.953 54.840 -0.165 0.000 0.822 512 L CB 2.393 44.398 42.059 -0.090 0.000 1.256 512 L HN 0.802 nan 8.230 nan 0.000 0.413 513 T N 2.627 116.959 114.554 -0.370 0.000 2.779 513 T HA 0.524 4.875 4.350 0.002 0.000 0.280 513 T C -0.577 173.804 174.700 -0.532 0.000 0.987 513 T CA -0.267 61.661 62.100 -0.287 0.000 0.966 513 T CB 0.662 69.418 68.868 -0.186 0.000 0.933 513 T HN 0.093 nan 8.240 nan 0.000 0.442 514 F N 2.807 122.672 119.950 -0.142 0.000 2.334 514 F HA 0.459 4.987 4.527 0.002 0.000 0.367 514 F C 0.882 176.405 175.800 -0.462 0.000 1.115 514 F CA -0.913 56.881 58.000 -0.342 0.000 1.116 514 F CB 0.751 39.612 39.000 -0.232 0.000 1.230 514 F HN 0.230 nan 8.300 nan 0.000 0.484 515 R N 4.078 124.323 120.500 -0.426 0.000 2.246 515 R HA 0.472 4.813 4.340 0.002 0.000 0.332 515 R C -1.520 174.469 176.300 -0.519 0.000 0.974 515 R CA -0.541 55.354 56.100 -0.341 0.000 0.837 515 R CB 0.478 30.658 30.300 -0.200 0.000 1.145 515 R HN 0.393 nan 8.270 nan 0.000 0.467 516 F N 5.684 125.419 119.950 -0.357 0.000 2.411 516 F HA 0.396 4.923 4.527 0.002 0.000 0.355 516 F C 0.008 175.647 175.800 -0.268 0.000 1.117 516 F CA -0.357 57.406 58.000 -0.395 0.000 1.139 516 F CB 0.888 39.528 39.000 -0.600 0.000 1.120 516 F HN 0.219 nan 8.300 nan 0.000 0.493 517 L N 2.820 123.946 121.223 -0.162 0.000 2.376 517 L HA 0.450 4.791 4.340 0.002 0.000 0.258 517 L C -0.404 176.362 176.870 -0.172 0.000 1.013 517 L CA -1.192 53.601 54.840 -0.078 0.000 0.822 517 L CB 1.896 43.917 42.059 -0.064 0.000 1.388 517 L HN 0.541 nan 8.230 nan 0.000 0.413 518 N N 0.927 119.619 118.700 -0.013 0.000 2.758 518 N HA -0.221 4.520 4.740 0.002 0.000 0.248 518 N C 0.377 175.868 175.510 -0.032 0.000 1.076 518 N CA 0.743 53.789 53.050 -0.006 0.000 0.696 518 N CB -1.353 37.114 38.487 -0.034 0.000 0.979 518 N HN 0.529 nan 8.380 nan 0.000 0.550 519 F N 1.200 121.175 119.950 0.042 0.000 2.333 519 F HA -0.128 4.400 4.527 0.002 0.000 0.300 519 F C 2.196 178.016 175.800 0.034 0.000 1.083 519 F CA 1.328 59.355 58.000 0.045 0.000 1.395 519 F CB -0.131 38.889 39.000 0.033 0.000 1.056 519 F HN 0.296 nan 8.300 nan 0.000 0.529 520 N N 1.140 119.952 118.700 0.186 0.000 2.573 520 N HA -0.165 4.576 4.740 0.002 0.000 0.187 520 N C 1.289 176.843 175.510 0.074 0.000 1.107 520 N CA 0.801 53.917 53.050 0.111 0.000 0.918 520 N CB -0.697 37.839 38.487 0.083 0.000 0.966 520 N HN 0.269 nan 8.380 nan 0.000 0.448 521 R N -0.261 120.274 120.500 0.059 0.000 2.189 521 R HA 0.181 4.522 4.340 0.002 0.000 0.218 521 R C 0.337 176.665 176.300 0.048 0.000 1.074 521 R CA 0.139 56.261 56.100 0.038 0.000 0.991 521 R CB -0.085 30.223 30.300 0.013 0.000 0.883 521 R HN 0.241 nan 8.270 nan 0.000 0.457 522 L N 1.355 122.622 121.223 0.073 0.000 2.416 522 L HA 0.008 4.349 4.340 0.002 0.000 0.272 522 L C 1.629 178.538 176.870 0.065 0.000 1.161 522 L CA -0.194 54.695 54.840 0.081 0.000 0.845 522 L CB 1.348 43.483 42.059 0.127 0.000 1.119 522 L HN 0.156 nan 8.230 nan 0.000 0.464 523 S N 0.814 116.546 115.700 0.053 0.000 2.453 523 S HA 0.154 4.625 4.470 0.002 0.000 0.231 523 S C 0.733 175.357 174.600 0.041 0.000 1.005 523 S CA 0.318 58.542 58.200 0.041 0.000 0.949 523 S CB 0.083 63.303 63.200 0.034 0.000 0.774 523 S HN 0.903 nan 8.310 nan 0.000 0.510 524 G N -0.587 108.242 108.800 0.050 0.000 2.427 524 G HA2 0.490 4.451 3.960 0.002 0.000 0.306 524 G HA3 0.490 4.451 3.960 0.002 0.000 0.306 524 G C -0.412 174.520 174.900 0.053 0.000 1.280 524 G CA -0.487 44.638 45.100 0.042 0.000 0.837 524 G HN 0.518 nan 8.290 nan 0.000 0.482 525 G N -0.434 108.389 108.800 0.038 0.000 2.305 525 G HA2 0.484 4.445 3.960 0.002 0.000 0.243 525 G HA3 0.484 4.445 3.960 0.002 0.000 0.243 525 G C -0.220 174.716 174.900 0.060 0.000 1.288 525 G CA 0.868 45.992 45.100 0.041 0.000 0.901 525 G HN 0.742 nan 8.290 nan 0.000 0.516 526 T N 3.006 117.613 114.554 0.088 0.000 2.952 526 T HA 0.266 4.617 4.350 0.002 0.000 0.305 526 T C 0.088 174.872 174.700 0.141 0.000 1.064 526 T CA -0.653 61.514 62.100 0.112 0.000 1.008 526 T CB 1.688 70.641 68.868 0.141 0.000 1.078 526 T HN 0.437 nan 8.240 nan 0.000 0.459 527 L N 3.264 124.559 121.223 0.121 0.000 2.559 527 L HA 0.168 4.509 4.340 0.002 0.000 0.274 527 L C -0.133 176.869 176.870 0.221 0.000 1.205 527 L CA 0.042 54.965 54.840 0.139 0.000 0.907 527 L CB 0.001 42.111 42.059 0.086 0.000 1.153 527 L HN 0.696 nan 8.230 nan 0.000 0.490 528 F N 6.164 126.165 119.950 0.085 0.000 2.678 528 F HA 0.139 4.667 4.527 0.002 0.000 0.358 528 F C 0.449 176.306 175.800 0.095 0.000 1.256 528 F CA -0.289 57.778 58.000 0.111 0.000 1.278 528 F CB -0.321 38.761 39.000 0.136 0.000 1.681 528 F HN 0.325 nan 8.300 nan 0.000 0.661 529 K N 3.651 124.008 120.400 -0.072 0.000 2.527 529 K HA 0.231 4.552 4.320 0.002 0.000 0.240 529 K C -0.129 176.402 176.600 -0.114 0.000 0.989 529 K CA -0.442 55.778 56.287 -0.112 0.000 0.985 529 K CB 0.556 33.040 32.500 -0.026 0.000 1.221 529 K HN 0.463 nan 8.250 nan 0.000 0.458 530 T N 0.500 114.948 114.554 -0.177 0.000 2.868 530 T HA 0.155 4.506 4.350 0.002 0.000 0.292 530 T C 0.313 175.018 174.700 0.009 0.000 1.028 530 T CA -0.582 61.487 62.100 -0.051 0.000 1.059 530 T CB 0.778 69.685 68.868 0.066 0.000 0.991 530 T HN 0.386 nan 8.240 nan 0.000 0.531 531 D N 0.782 121.204 120.400 0.038 0.000 2.364 531 D HA 0.131 4.772 4.640 0.002 0.000 0.236 531 D C 0.114 176.445 176.300 0.052 0.000 1.221 531 D CA -0.326 53.693 54.000 0.032 0.000 0.891 531 D CB 0.319 41.137 40.800 0.030 0.000 1.190 531 D HN 0.446 nan 8.370 nan 0.000 0.449 532 V N 2.040 121.969 119.914 0.025 0.000 2.479 532 V HA 0.064 4.185 4.120 0.002 0.000 0.281 532 V C 0.433 176.548 176.094 0.035 0.000 1.031 532 V CA 0.006 62.328 62.300 0.038 0.000 1.038 532 V CB -0.193 31.638 31.823 0.013 0.000 0.981 532 V HN 0.206 nan 8.190 nan 0.000 0.478 533 L N 5.065 126.332 121.223 0.073 0.000 2.325 533 L HA 0.660 5.001 4.340 0.002 0.000 0.278 533 L C 0.111 176.935 176.870 -0.077 0.000 1.023 533 L CA -0.259 54.571 54.840 -0.015 0.000 0.811 533 L CB 1.930 44.079 42.059 0.150 0.000 1.249 533 L HN 0.536 nan 8.230 nan 0.000 0.431 534 T N 2.003 116.366 114.554 -0.318 0.000 2.881 534 T HA 0.686 5.037 4.350 0.002 0.000 0.290 534 T C -0.896 173.508 174.700 -0.494 0.000 1.000 534 T CA -0.387 61.580 62.100 -0.223 0.000 0.978 534 T CB 1.175 69.980 68.868 -0.105 0.000 0.997 534 T HN 0.145 nan 8.240 nan 0.000 0.443 535 F N 0.612 120.619 119.950 0.095 0.000 2.620 535 F HA 0.750 5.278 4.527 0.002 0.000 0.320 535 F C 0.425 176.236 175.800 0.019 0.000 1.069 535 F CA -0.830 57.211 58.000 0.069 0.000 0.953 535 F CB 2.457 41.512 39.000 0.093 0.000 1.322 535 F HN 0.336 nan 8.300 nan 0.000 0.479 536 T N 1.011 115.698 114.554 0.221 0.000 2.916 536 T HA 0.603 4.954 4.350 0.002 0.000 0.298 536 T C -1.748 173.031 174.700 0.131 0.000 1.031 536 T CA -0.741 61.395 62.100 0.059 0.000 0.993 536 T CB 1.572 70.469 68.868 0.049 0.000 1.045 536 T HN 0.527 nan 8.240 nan 0.000 0.454 537 Y N -0.718 119.626 120.300 0.073 0.000 2.655 537 Y HA 0.790 5.341 4.550 0.002 0.000 0.336 537 Y C -1.039 174.966 175.900 0.174 0.000 1.154 537 Y CA -1.691 56.476 58.100 0.113 0.000 1.055 537 Y CB 0.229 38.627 38.460 -0.103 0.000 1.295 537 Y HN 0.335 nan 8.280 nan 0.000 0.465 538 V N 2.611 122.880 119.914 0.593 0.000 2.508 538 V HA 0.472 4.593 4.120 0.002 0.000 0.281 538 V C 0.942 177.281 176.094 0.407 0.000 1.041 538 V CA 0.254 62.763 62.300 0.348 0.000 1.016 538 V CB 0.467 32.396 31.823 0.176 0.000 0.984 538 V HN 1.044 nan 8.190 nan 0.000 0.478 539 G N 3.062 111.984 108.800 0.203 0.000 2.503 539 G HA2 0.375 4.336 3.960 0.002 0.000 0.257 539 G HA3 0.375 4.336 3.960 0.002 0.000 0.257 539 G C -0.161 174.812 174.900 0.121 0.000 1.214 539 G CA -0.230 44.967 45.100 0.161 0.000 0.839 539 G HN 0.769 nan 8.290 nan 0.000 0.559 540 E N 0.417 120.663 120.200 0.077 0.000 2.390 540 E HA 0.057 4.408 4.350 0.002 0.000 0.261 540 E C 0.290 176.921 176.600 0.052 0.000 1.076 540 E CA -0.331 56.104 56.400 0.058 0.000 0.905 540 E CB 0.391 30.080 29.700 -0.019 0.000 0.984 540 E HN 0.395 nan 8.360 nan 0.000 0.427 541 N N 2.956 121.694 118.700 0.064 0.000 2.518 541 N HA 0.053 4.794 4.740 0.002 0.000 0.283 541 N C -0.114 175.439 175.510 0.073 0.000 1.119 541 N CA -0.436 52.649 53.050 0.058 0.000 0.983 541 N CB 1.087 39.605 38.487 0.052 0.000 1.139 541 N HN 0.500 nan 8.380 nan 0.000 0.465 542 Q N 0.000 119.846 119.800 0.076 0.000 2.315 542 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 542 Q CA 0.000 55.869 55.803 0.110 0.000 1.022 542 Q CB 0.000 28.815 28.738 0.128 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481