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_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 0.000 177.574 177.584 -0.017 0.000 1.274 361 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 361 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 362 P HA 0.812 nan 4.420 nan 0.000 0.278 362 P C -0.709 176.572 177.300 -0.032 0.000 1.266 362 P CA -0.449 62.633 63.100 -0.030 0.000 0.807 362 P CB 1.478 33.160 31.700 -0.030 0.000 1.094 363 I N -1.451 119.089 120.570 -0.049 0.000 2.753 363 I HA 0.263 4.433 4.170 0.000 0.000 0.291 363 I C -1.668 174.371 176.117 -0.130 0.000 1.425 363 I CA -0.167 61.093 61.300 -0.067 0.000 1.039 363 I CB 2.215 40.197 38.000 -0.030 0.000 1.349 363 I HN 0.225 nan 8.210 nan 0.000 0.430 364 T N 7.629 122.064 114.554 -0.199 0.000 2.809 364 T HA 0.578 4.928 4.350 0.000 0.000 0.284 364 T C -0.595 173.854 174.700 -0.419 0.000 0.992 364 T CA -0.369 61.553 62.100 -0.297 0.000 0.957 364 T CB 1.213 69.851 68.868 -0.382 0.000 0.942 364 T HN 0.323 nan 8.240 nan 0.000 0.439 365 L N 4.742 125.700 121.223 -0.442 0.000 2.309 365 L HA 0.820 5.160 4.340 0.000 0.000 0.282 365 L C -0.543 175.940 176.870 -0.645 0.000 1.036 365 L CA -0.772 53.639 54.840 -0.715 0.000 0.806 365 L CB 1.086 42.676 42.059 -0.781 0.000 1.220 365 L HN 0.694 nan 8.230 nan 0.000 0.429 366 W N 0.866 121.472 121.300 -1.157 0.000 2.959 366 W HA 0.349 5.009 4.660 -0.000 0.000 0.358 366 W C 0.291 176.471 176.519 -0.565 0.000 1.228 366 W CA -0.662 56.221 57.345 -0.770 0.000 1.183 366 W CB 0.485 29.687 29.460 -0.430 0.000 1.467 366 W HN 0.479 nan 8.180 nan 0.000 0.578 367 T N -0.573 113.859 114.554 -0.204 0.000 3.067 367 T HA 0.423 4.773 4.350 0.000 0.000 0.261 367 T C 1.029 175.362 174.700 -0.611 0.000 1.110 367 T CA 1.251 63.236 62.100 -0.192 0.000 1.113 367 T CB -0.666 68.139 68.868 -0.105 0.000 0.917 367 T HN 2.040 nan 8.240 nan 0.000 0.499 368 G N 2.175 110.071 108.800 -1.507 0.000 2.746 368 G HA2 0.029 3.990 3.960 0.000 0.000 0.685 368 G HA3 0.029 3.990 3.960 0.000 0.000 0.685 368 G C -3.072 171.281 174.900 -0.911 0.000 1.350 368 G CA -0.645 43.415 45.100 -1.733 0.000 0.837 368 G HN 0.441 nan 8.290 nan 0.000 0.564 369 P HA 0.439 nan 4.420 nan 0.000 0.274 369 P C 0.843 178.056 177.300 -0.146 0.000 1.246 369 P CA 1.337 64.312 63.100 -0.209 0.000 0.795 369 P CB 0.625 32.248 31.700 -0.129 0.000 1.006 370 G N 1.342 110.084 108.800 -0.097 0.000 2.372 370 G HA2 -0.152 3.808 3.960 0.000 0.000 0.290 370 G HA3 -0.152 3.808 3.960 0.000 0.000 0.290 370 G C -1.948 172.917 174.900 -0.058 0.000 0.965 370 G CA -0.514 44.541 45.100 -0.076 0.000 1.263 370 G HN 0.555 nan 8.290 nan 0.000 0.498 371 P HA 0.374 nan 4.420 nan 0.000 0.274 371 P C 0.562 177.850 177.300 -0.020 0.000 1.231 371 P CA -0.217 62.869 63.100 -0.023 0.000 0.790 371 P CB 0.962 32.675 31.700 0.021 0.000 0.951 372 S N 0.979 116.671 115.700 -0.014 0.000 2.608 372 S HA 0.240 4.710 4.470 0.000 0.000 0.261 372 S C 0.828 175.419 174.600 -0.015 0.000 1.314 372 S CA -0.645 57.548 58.200 -0.011 0.000 0.992 372 S CB -0.062 63.139 63.200 0.002 0.000 0.935 372 S HN 0.329 nan 8.310 nan 0.000 0.564 373 I N 2.935 123.482 120.570 -0.039 0.000 2.573 373 I HA -0.000 4.170 4.170 0.000 0.000 0.295 373 I C 0.649 176.702 176.117 -0.106 0.000 1.141 373 I CA -0.155 61.098 61.300 -0.078 0.000 1.364 373 I CB -0.559 37.370 38.000 -0.119 0.000 1.447 373 I HN 0.605 nan 8.210 nan 0.000 0.571 374 N N 3.657 122.331 118.700 -0.043 0.000 2.171 374 N HA 0.137 4.877 4.740 0.000 0.000 0.212 374 N C 0.228 175.800 175.510 0.104 0.000 1.184 374 N CA -0.270 52.805 53.050 0.042 0.000 0.888 374 N CB 0.811 39.347 38.487 0.081 0.000 1.038 374 N HN 0.418 nan 8.380 nan 0.000 0.517 375 G N 0.201 108.999 108.800 -0.002 0.000 2.533 375 G HA2 0.549 4.509 3.960 0.000 0.000 0.310 375 G HA3 0.549 4.509 3.960 0.000 0.000 0.310 375 G C -1.330 173.528 174.900 -0.069 0.000 1.266 375 G CA -0.565 44.586 45.100 0.084 0.000 0.967 375 G HN 0.118 nan 8.290 nan 0.000 0.493 376 F N 1.917 121.841 119.950 -0.044 0.000 2.394 376 F HA 0.561 5.088 4.527 0.000 0.000 0.340 376 F C 0.655 176.384 175.800 -0.119 0.000 1.105 376 F CA -0.564 57.387 58.000 -0.082 0.000 1.124 376 F CB 1.821 40.791 39.000 -0.051 0.000 1.145 376 F HN 0.124 nan 8.300 nan 0.000 0.505 377 I N 2.976 123.515 120.570 -0.053 0.000 2.498 377 I HA 0.251 4.421 4.170 0.000 0.000 0.290 377 I C -0.745 175.356 176.117 -0.026 0.000 1.032 377 I CA -1.138 60.099 61.300 -0.103 0.000 1.073 377 I CB 1.744 39.521 38.000 -0.372 0.000 1.251 377 I HN 0.589 nan 8.210 nan 0.000 0.426 378 N N 4.182 122.891 118.700 0.016 0.000 2.714 378 N HA -0.212 4.528 4.740 0.000 0.000 0.252 378 N C -0.365 175.184 175.510 0.065 0.000 1.014 378 N CA 1.080 54.150 53.050 0.032 0.000 0.735 378 N CB -1.186 37.313 38.487 0.020 0.000 0.924 378 N HN 0.744 nan 8.380 nan 0.000 0.540 379 D N -2.953 117.516 120.400 0.116 0.000 2.882 379 D HA -0.188 4.452 4.640 0.000 0.000 0.229 379 D C -0.673 175.785 176.300 0.264 0.000 1.167 379 D CA 1.749 55.862 54.000 0.188 0.000 0.759 379 D CB -1.426 39.423 40.800 0.081 0.000 1.088 379 D HN 0.532 nan 8.370 nan 0.000 0.425 380 T N 0.356 115.019 114.554 0.182 0.000 2.848 380 T HA 0.473 4.823 4.350 0.000 0.000 0.285 380 T C -2.624 171.911 174.700 -0.274 0.000 0.995 380 T CA -1.402 60.703 62.100 0.009 0.000 0.970 380 T CB 2.829 71.682 68.868 -0.025 0.000 0.976 380 T HN -0.236 nan 8.240 nan 0.000 0.441 381 P HA 0.222 nan 4.420 nan 0.000 0.271 381 P C 0.565 177.618 177.300 -0.411 0.000 1.220 381 P CA -0.259 62.324 63.100 -0.862 0.000 0.768 381 P CB 0.725 31.947 31.700 -0.797 0.000 0.848 382 V N 0.721 120.415 119.914 -0.366 0.000 3.119 382 V HA 0.272 4.392 4.120 0.000 0.000 0.245 382 V C 0.418 176.407 176.094 -0.175 0.000 1.598 382 V CA 0.258 62.406 62.300 -0.253 0.000 1.116 382 V CB -0.027 31.561 31.823 -0.393 0.000 0.981 382 V HN 0.174 nan 8.190 nan 0.000 0.430 383 I N 2.106 122.574 120.570 -0.170 0.000 2.377 383 I HA 0.531 4.701 4.170 0.000 0.000 0.293 383 I C 0.143 176.284 176.117 0.040 0.000 0.987 383 I CA -0.424 60.877 61.300 0.003 0.000 1.185 383 I CB 1.509 39.561 38.000 0.086 0.000 1.341 383 I HN 0.194 nan 8.210 nan 0.000 0.455 384 R N 4.341 124.881 120.500 0.067 0.000 2.235 384 R HA 0.382 4.722 4.340 0.000 0.000 0.338 384 R C -1.093 175.249 176.300 0.070 0.000 1.087 384 R CA -0.276 55.849 56.100 0.042 0.000 0.948 384 R CB 0.437 30.743 30.300 0.010 0.000 1.099 384 R HN 0.612 nan 8.270 nan 0.000 0.483 385 C N 4.915 124.256 119.300 0.069 0.000 2.255 385 C HA 0.289 4.749 4.460 0.000 0.000 0.326 385 C C -0.077 174.839 174.990 -0.123 0.000 1.258 385 C CA -1.109 57.875 59.018 -0.056 0.000 1.676 385 C CB -0.613 27.206 27.740 0.132 0.000 2.314 385 C HN 0.670 nan 8.230 nan 0.000 0.509 386 F N 4.954 124.671 119.950 -0.389 0.000 2.404 386 F HA 0.739 5.266 4.527 0.000 0.000 0.358 386 F C -0.359 175.288 175.800 -0.256 0.000 1.120 386 F CA -0.627 57.220 58.000 -0.255 0.000 1.144 386 F CB 0.140 39.008 39.000 -0.221 0.000 1.133 386 F HN 0.493 nan 8.300 nan 0.000 0.495 387 I N 6.849 127.012 120.570 -0.680 0.000 2.533 387 I HA 0.302 4.472 4.170 0.000 0.000 0.290 387 I C -1.368 174.583 176.117 -0.276 0.000 1.056 387 I CA -0.749 60.356 61.300 -0.326 0.000 1.057 387 I CB 1.956 40.006 38.000 0.083 0.000 1.240 387 I HN 0.632 nan 8.210 nan 0.000 0.423 388 C N 7.862 127.074 119.300 -0.147 0.000 2.381 388 C HA 0.587 5.047 4.460 0.000 0.000 0.328 388 C C -0.760 174.276 174.990 0.077 0.000 1.190 388 C CA -0.457 58.544 59.018 -0.028 0.000 1.369 388 C CB 0.330 28.050 27.740 -0.034 0.000 2.029 388 C HN 0.688 nan 8.230 nan 0.000 0.448 389 L N 6.258 127.522 121.223 0.068 0.000 2.295 389 L HA 0.410 4.750 4.340 0.000 0.000 0.281 389 L C 0.147 176.971 176.870 -0.077 0.000 1.018 389 L CA 0.161 55.029 54.840 0.048 0.000 0.841 389 L CB 1.453 43.597 42.059 0.142 0.000 1.218 389 L HN 0.621 nan 8.230 nan 0.000 0.424 390 T N 2.291 116.792 114.554 -0.088 0.000 2.756 390 T HA 0.370 4.720 4.350 0.000 0.000 0.290 390 T C -0.155 174.475 174.700 -0.116 0.000 0.985 390 T CA -0.514 61.517 62.100 -0.115 0.000 0.955 390 T CB 1.288 70.098 68.868 -0.097 0.000 0.930 390 T HN 0.318 nan 8.240 nan 0.000 0.451 391 R N 3.351 123.785 120.500 -0.109 0.000 2.255 391 R HA 0.402 4.742 4.340 0.000 0.000 0.326 391 R C -0.377 175.883 176.300 -0.066 0.000 0.986 391 R CA -0.279 55.765 56.100 -0.094 0.000 0.847 391 R CB 0.197 30.449 30.300 -0.080 0.000 1.111 391 R HN 0.516 nan 8.270 nan 0.000 0.452 392 D N 1.174 121.540 120.400 -0.056 0.000 2.463 392 D HA 0.041 4.681 4.640 0.000 0.000 0.247 392 D C 0.978 177.261 176.300 -0.027 0.000 1.240 392 D CA 0.578 54.556 54.000 -0.037 0.000 1.151 392 D CB 0.232 41.013 40.800 -0.032 0.000 1.180 392 D HN 0.544 nan 8.370 nan 0.000 0.532 393 S N -0.074 115.614 115.700 -0.020 0.000 2.368 393 S HA -0.168 4.302 4.470 0.000 0.000 0.224 393 S C 1.410 176.006 174.600 -0.006 0.000 1.029 393 S CA 1.923 60.116 58.200 -0.012 0.000 0.988 393 S CB -0.023 63.172 63.200 -0.009 0.000 0.838 393 S HN 0.392 nan 8.310 nan 0.000 0.462 394 N N -0.818 117.877 118.700 -0.007 0.000 2.354 394 N HA 0.313 5.053 4.740 0.000 0.000 0.253 394 N C -0.307 175.203 175.510 -0.001 0.000 1.096 394 N CA -0.098 52.954 53.050 0.004 0.000 0.820 394 N CB 0.213 38.706 38.487 0.011 0.000 1.610 394 N HN 0.314 nan 8.380 nan 0.000 0.501 395 L N 1.386 122.596 121.223 -0.022 0.000 2.379 395 L HA 0.546 4.886 4.340 0.000 0.000 0.269 395 L C -0.407 176.383 176.870 -0.134 0.000 1.084 395 L CA -1.096 53.711 54.840 -0.054 0.000 0.802 395 L CB 1.946 43.983 42.059 -0.038 0.000 1.175 395 L HN -0.193 nan 8.230 nan 0.000 0.448 396 V N 0.758 120.496 119.914 -0.293 0.000 2.427 396 V HA 0.317 4.437 4.120 0.000 0.000 0.286 396 V C 0.046 175.893 176.094 -0.412 0.000 1.034 396 V CA -0.412 61.635 62.300 -0.422 0.000 0.893 396 V CB 1.736 33.117 31.823 -0.736 0.000 0.982 396 V HN 0.763 nan 8.190 nan 0.000 0.452 397 T N 4.483 118.907 114.554 -0.216 0.000 2.749 397 T HA 0.442 4.792 4.350 0.000 0.000 0.287 397 T C -0.207 174.473 174.700 -0.034 0.000 0.970 397 T CA -0.326 61.712 62.100 -0.104 0.000 0.980 397 T CB 1.335 70.177 68.868 -0.044 0.000 0.924 397 T HN 0.349 nan 8.240 nan 0.000 0.456 398 V N 5.193 125.153 119.914 0.077 0.000 2.385 398 V HA 0.347 4.467 4.120 0.000 0.000 0.269 398 V C 0.454 176.692 176.094 0.240 0.000 1.043 398 V CA -0.825 61.619 62.300 0.240 0.000 0.906 398 V CB 0.681 32.778 31.823 0.456 0.000 0.995 398 V HN 0.811 nan 8.190 nan 0.000 0.467 399 N N 4.041 122.859 118.700 0.196 0.000 2.443 399 N HA 0.707 5.447 4.740 0.000 0.000 0.269 399 N C -0.930 174.706 175.510 0.210 0.000 0.985 399 N CA -0.097 53.064 53.050 0.186 0.000 0.921 399 N CB 2.105 40.694 38.487 0.170 0.000 1.195 399 N HN 0.782 nan 8.380 nan 0.000 0.492 400 A N 2.029 124.966 122.820 0.195 0.000 2.572 400 A HA 0.728 5.048 4.320 0.000 0.000 0.295 400 A C -1.051 176.517 177.584 -0.028 0.000 1.072 400 A CA -0.558 51.499 52.037 0.034 0.000 0.691 400 A CB 1.330 20.259 19.000 -0.118 0.000 1.291 400 A HN 0.722 nan 8.150 nan 0.000 0.404 401 S N -0.103 115.433 115.700 -0.274 0.000 2.570 401 S HA 0.905 5.375 4.470 0.000 0.000 0.270 401 S C -1.253 172.969 174.600 -0.630 0.000 1.149 401 S CA -0.628 57.422 58.200 -0.250 0.000 0.837 401 S CB 1.070 64.216 63.200 -0.090 0.000 1.124 401 S HN 0.822 nan 8.310 nan 0.000 0.465 402 F N 0.047 119.955 119.950 -0.071 0.000 2.578 402 F HA 0.734 5.261 4.527 0.000 0.000 0.311 402 F C -0.717 174.895 175.800 -0.314 0.000 1.094 402 F CA -0.920 56.985 58.000 -0.158 0.000 0.923 402 F CB 2.525 41.422 39.000 -0.173 0.000 1.230 402 F HN 0.512 nan 8.300 nan 0.000 0.450 403 V N 1.773 121.657 119.914 -0.050 0.000 2.525 403 V HA 0.653 4.773 4.120 0.000 0.000 0.299 403 V C 0.128 176.238 176.094 0.028 0.000 1.034 403 V CA -0.913 61.330 62.300 -0.095 0.000 0.863 403 V CB 1.678 33.471 31.823 -0.050 0.000 0.999 403 V HN 0.945 nan 8.190 nan 0.000 0.423 404 G N 3.210 112.096 108.800 0.144 0.000 2.467 404 G HA2 0.585 4.545 3.960 0.000 0.000 0.257 404 G HA3 0.585 4.545 3.960 0.000 0.000 0.257 404 G C -0.582 174.427 174.900 0.182 0.000 1.227 404 G CA -0.068 45.244 45.100 0.353 0.000 0.835 404 G HN 0.557 nan 8.290 nan 0.000 0.556 405 E N -0.367 119.917 120.200 0.140 0.000 2.392 405 E HA 0.597 4.947 4.350 0.000 0.000 0.269 405 E C 0.819 177.468 176.600 0.082 0.000 0.924 405 E CA 0.271 56.716 56.400 0.075 0.000 0.784 405 E CB 1.847 31.558 29.700 0.019 0.000 1.292 405 E HN 0.981 nan 8.360 nan 0.000 0.447 406 G N 1.188 110.013 108.800 0.042 0.000 2.591 406 G HA2 -0.392 3.568 3.960 0.000 0.000 0.298 406 G HA3 -0.392 3.568 3.960 0.000 0.000 0.298 406 G C 0.948 175.862 174.900 0.023 0.000 1.195 406 G CA 0.671 45.788 45.100 0.028 0.000 0.989 406 G HN 0.698 nan 8.290 nan 0.000 0.551 407 G N -1.323 107.484 108.800 0.012 0.000 2.470 407 G HA2 0.089 4.049 3.960 0.000 0.000 0.220 407 G HA3 0.089 4.049 3.960 0.000 0.000 0.220 407 G C 1.314 176.078 174.900 -0.227 0.000 1.121 407 G CA 1.599 46.635 45.100 -0.107 0.000 0.766 407 G HN 0.635 nan 8.290 nan 0.000 0.553 408 Y N -0.576 119.665 120.300 -0.099 0.000 2.493 408 Y HA 0.298 4.848 4.550 0.000 0.000 0.275 408 Y C 2.462 178.376 175.900 0.023 0.000 1.183 408 Y CA -0.339 57.699 58.100 -0.104 0.000 1.258 408 Y CB 0.245 38.615 38.460 -0.150 0.000 1.108 408 Y HN 0.065 nan 8.280 nan 0.000 0.521 409 R N 0.605 121.176 120.500 0.118 0.000 2.075 409 R HA -0.022 4.318 4.340 0.000 0.000 0.232 409 R C 0.016 176.394 176.300 0.129 0.000 1.126 409 R CA 1.099 57.274 56.100 0.126 0.000 0.963 409 R CB 0.015 30.355 30.300 0.065 0.000 0.858 409 R HN 0.201 nan 8.270 nan 0.000 0.435 410 I N 2.036 122.637 120.570 0.053 0.000 2.404 410 I HA 0.218 4.388 4.170 0.000 0.000 0.293 410 I C -0.469 175.631 176.117 -0.029 0.000 0.992 410 I CA -1.151 60.175 61.300 0.044 0.000 1.149 410 I CB 2.014 40.021 38.000 0.012 0.000 1.315 410 I HN -0.123 nan 8.210 nan 0.000 0.446 411 V N 2.442 122.361 119.914 0.008 0.000 2.581 411 V HA 0.766 4.886 4.120 0.000 0.000 0.303 411 V C 0.104 176.189 176.094 -0.014 0.000 1.041 411 V CA -0.502 61.742 62.300 -0.093 0.000 0.907 411 V CB 1.398 33.149 31.823 -0.120 0.000 0.994 411 V HN 0.826 nan 8.190 nan 0.000 0.442 412 S N 2.353 118.011 115.700 -0.071 0.000 2.704 412 S HA 0.680 5.150 4.470 0.000 0.000 0.305 412 S C -2.052 172.568 174.600 0.033 0.000 1.107 412 S CA -1.645 56.548 58.200 -0.012 0.000 0.993 412 S CB 1.758 64.930 63.200 -0.047 0.000 1.110 412 S HN 0.549 nan 8.310 nan 0.000 0.534 413 P HA -0.020 nan 4.420 nan 0.000 0.222 413 P C 1.238 178.586 177.300 0.079 0.000 1.147 413 P CA 1.304 64.467 63.100 0.105 0.000 0.790 413 P CB -0.349 31.395 31.700 0.073 0.000 0.780 414 T N -5.053 109.509 114.554 0.014 0.000 3.129 414 T HA 0.044 4.394 4.350 0.000 0.000 0.251 414 T C 0.844 175.505 174.700 -0.066 0.000 1.117 414 T CA -0.271 61.822 62.100 -0.011 0.000 1.034 414 T CB -0.708 68.144 68.868 -0.027 0.000 0.968 414 T HN -0.046 nan 8.240 nan 0.000 0.526 415 Q N 3.522 123.234 119.800 -0.146 0.000 2.286 415 Q HA 0.174 4.514 4.340 0.000 0.000 0.290 415 Q C 0.162 176.013 176.000 -0.249 0.000 1.049 415 Q CA -0.099 55.490 55.803 -0.356 0.000 0.923 415 Q CB 0.395 28.641 28.738 -0.821 0.000 1.183 415 Q HN 0.558 nan 8.270 nan 0.000 0.383 416 S N 4.158 119.769 115.700 -0.149 0.000 2.584 416 S HA 0.271 4.741 4.470 0.000 0.000 0.273 416 S C -0.101 174.566 174.600 0.111 0.000 1.311 416 S CA -0.959 57.246 58.200 0.008 0.000 1.034 416 S CB 1.000 64.218 63.200 0.030 0.000 0.939 416 S HN 0.759 nan 8.310 nan 0.000 0.513 417 Q N 1.632 121.555 119.800 0.205 0.000 2.454 417 Q HA 0.356 4.696 4.340 0.000 0.000 0.247 417 Q C -0.617 175.568 176.000 0.308 0.000 1.028 417 Q CA -0.154 55.806 55.803 0.261 0.000 0.910 417 Q CB -0.082 28.760 28.738 0.173 0.000 1.276 417 Q HN 0.891 nan 8.270 nan 0.000 0.489 418 F N -2.516 117.572 119.950 0.228 0.000 2.693 418 F HA 0.651 5.178 4.527 0.000 0.000 0.309 418 F C -1.328 174.590 175.800 0.196 0.000 1.129 418 F CA -1.075 57.025 58.000 0.166 0.000 0.948 418 F CB 1.233 40.307 39.000 0.122 0.000 1.315 418 F HN 0.377 nan 8.300 nan 0.000 0.447 419 S N 1.908 117.805 115.700 0.329 0.000 2.454 419 S HA 0.695 5.165 4.470 0.000 0.000 0.306 419 S C -0.875 173.900 174.600 0.293 0.000 1.100 419 S CA -0.705 57.620 58.200 0.207 0.000 1.087 419 S CB 1.295 64.549 63.200 0.090 0.000 1.019 419 S HN 0.599 nan 8.310 nan 0.000 0.480 420 L N 4.521 125.926 121.223 0.303 0.000 2.277 420 L HA 0.518 4.858 4.340 0.000 0.000 0.284 420 L C -0.755 176.235 176.870 0.200 0.000 1.028 420 L CA -0.308 54.713 54.840 0.303 0.000 0.835 420 L CB 0.503 42.827 42.059 0.442 0.000 1.215 420 L HN 0.503 nan 8.230 nan 0.000 0.425 421 I N 3.580 124.209 120.570 0.099 0.000 2.331 421 I HA 0.331 4.501 4.170 0.000 0.000 0.292 421 I C 0.045 176.142 176.117 -0.034 0.000 0.998 421 I CA -0.320 60.985 61.300 0.008 0.000 1.267 421 I CB 1.528 39.515 38.000 -0.022 0.000 1.386 421 I HN 0.524 nan 8.210 nan 0.000 0.476 422 M N 5.992 125.542 119.600 -0.083 0.000 2.157 422 M HA 0.323 4.803 4.480 0.000 0.000 0.354 422 M C -0.443 175.664 176.300 -0.322 0.000 1.170 422 M CA -0.159 54.979 55.300 -0.270 0.000 1.060 422 M CB 0.918 33.340 32.600 -0.297 0.000 1.615 422 M HN 0.486 nan 8.290 nan 0.000 0.460 423 E N 3.072 123.019 120.200 -0.422 0.000 2.158 423 E HA 0.508 4.858 4.350 0.000 0.000 0.271 423 E C -1.496 174.855 176.600 -0.415 0.000 0.911 423 E CA -0.347 55.893 56.400 -0.266 0.000 0.767 423 E CB 1.668 31.279 29.700 -0.149 0.000 1.120 423 E HN 0.395 nan 8.360 nan 0.000 0.405 424 F N 1.703 121.685 119.950 0.053 0.000 2.522 424 F HA 0.192 4.719 4.527 0.000 0.000 0.324 424 F C 0.680 176.573 175.800 0.154 0.000 1.077 424 F CA -1.106 56.972 58.000 0.129 0.000 0.944 424 F CB 1.194 40.311 39.000 0.195 0.000 1.175 424 F HN 0.414 nan 8.300 nan 0.000 0.468 425 D N 0.555 121.172 120.400 0.362 0.000 2.414 425 D HA 0.017 4.657 4.640 0.000 0.000 0.259 425 D C 1.013 177.448 176.300 0.225 0.000 1.269 425 D CA -0.415 53.723 54.000 0.229 0.000 1.028 425 D CB 0.303 41.234 40.800 0.218 0.000 1.093 425 D HN 0.612 nan 8.370 nan 0.000 0.545 426 Q N -0.588 119.176 119.800 -0.060 0.000 2.437 426 Q HA -0.106 4.234 4.340 0.000 0.000 0.210 426 Q C 0.540 176.413 176.000 -0.212 0.000 0.972 426 Q CA 1.068 56.742 55.803 -0.214 0.000 0.903 426 Q CB -0.457 27.980 28.738 -0.503 0.000 0.967 426 Q HN 0.528 nan 8.270 nan 0.000 0.486 427 F N 0.197 120.309 119.950 0.269 0.000 2.639 427 F HA 0.456 4.983 4.527 0.000 0.000 0.302 427 F C 1.417 177.386 175.800 0.281 0.000 1.097 427 F CA 0.001 58.141 58.000 0.234 0.000 1.294 427 F CB 0.645 39.746 39.000 0.168 0.000 1.027 427 F HN 0.205 nan 8.300 nan 0.000 0.550 428 G N 0.524 109.583 108.800 0.432 0.000 2.148 428 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 428 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 428 G C 0.123 175.422 174.900 0.666 0.000 0.981 428 G CA -0.333 44.994 45.100 0.377 0.000 0.670 428 G HN 0.409 nan 8.290 nan 0.000 0.528 429 Q N -0.433 119.778 119.800 0.684 0.000 2.279 429 Q HA 0.593 4.933 4.340 0.000 0.000 0.256 429 Q C 0.304 176.650 176.000 0.577 0.000 0.937 429 Q CA -0.894 55.339 55.803 0.717 0.000 0.933 429 Q CB 1.949 30.998 28.738 0.519 0.000 1.189 429 Q HN 0.326 nan 8.270 nan 0.000 0.417 430 L N 3.123 124.635 121.223 0.482 0.000 2.513 430 L HA 0.092 4.432 4.340 0.000 0.000 0.272 430 L C -0.495 176.347 176.870 -0.045 0.000 1.187 430 L CA 0.982 55.768 54.840 -0.089 0.000 0.895 430 L CB 0.266 42.056 42.059 -0.447 0.000 1.147 430 L HN 0.652 nan 8.230 nan 0.000 0.483 431 M N 2.854 122.364 119.600 -0.150 0.000 2.267 431 M HA 0.189 4.669 4.480 0.000 0.000 0.303 431 M C 1.456 177.687 176.300 -0.115 0.000 1.164 431 M CA 0.127 55.384 55.300 -0.071 0.000 1.060 431 M CB 1.435 34.000 32.600 -0.058 0.000 1.455 431 M HN 0.778 nan 8.290 nan 0.000 0.483 432 S N -1.783 113.872 115.700 -0.074 0.000 2.527 432 S HA -0.059 4.411 4.470 0.000 0.000 0.222 432 S C 1.336 175.856 174.600 -0.135 0.000 0.985 432 S CA 0.900 59.043 58.200 -0.095 0.000 0.921 432 S CB -0.779 62.384 63.200 -0.063 0.000 0.772 432 S HN 0.881 nan 8.310 nan 0.000 0.529 433 T N -1.659 112.821 114.554 -0.123 0.000 3.057 433 T HA 0.369 4.719 4.350 0.000 0.000 0.254 433 T C 1.109 175.730 174.700 -0.130 0.000 1.094 433 T CA 0.216 62.245 62.100 -0.119 0.000 1.088 433 T CB -0.345 68.473 68.868 -0.083 0.000 0.934 433 T HN 0.413 nan 8.240 nan 0.000 0.497 434 G N 1.106 109.818 108.800 -0.148 0.000 2.616 434 G HA2 0.303 4.263 3.960 0.000 0.000 0.268 434 G HA3 0.303 4.263 3.960 0.000 0.000 0.268 434 G C 0.408 175.248 174.900 -0.098 0.000 1.213 434 G CA -0.625 44.401 45.100 -0.124 0.000 0.926 434 G HN 0.249 nan 8.290 nan 0.000 0.523 435 N N -1.140 117.548 118.700 -0.020 0.000 2.223 435 N HA -0.034 4.706 4.740 0.000 0.000 0.185 435 N C 0.464 176.058 175.510 0.140 0.000 1.016 435 N CA 0.810 53.906 53.050 0.075 0.000 0.863 435 N CB 0.005 38.572 38.487 0.133 0.000 0.983 435 N HN 0.371 nan 8.380 nan 0.000 0.429 436 I N 0.725 121.329 120.570 0.057 0.000 2.378 436 I HA 0.273 4.443 4.170 0.000 0.000 0.291 436 I C -0.725 175.307 176.117 -0.142 0.000 0.992 436 I CA -0.779 60.536 61.300 0.027 0.000 1.154 436 I CB 1.492 39.510 38.000 0.030 0.000 1.315 436 I HN 0.210 nan 8.210 nan 0.000 0.448 437 N N 1.587 120.213 118.700 -0.125 0.000 2.853 437 N HA 0.247 4.987 4.740 0.000 0.000 0.258 437 N C 0.279 175.716 175.510 -0.122 0.000 1.444 437 N CA -0.704 52.234 53.050 -0.187 0.000 0.837 437 N CB 1.047 39.427 38.487 -0.178 0.000 1.489 437 N HN 0.338 nan 8.380 nan 0.000 0.529 438 S N -2.029 113.614 115.700 -0.095 0.000 2.547 438 S HA -0.167 4.303 4.470 0.000 0.000 0.235 438 S C 1.444 176.073 174.600 0.050 0.000 0.980 438 S CA 1.167 59.375 58.200 0.013 0.000 0.941 438 S CB -1.325 61.903 63.200 0.047 0.000 0.763 438 S HN 0.805 nan 8.310 nan 0.000 0.532 439 T N -2.078 112.486 114.554 0.017 0.000 3.072 439 T HA 0.080 4.430 4.350 0.000 0.000 0.266 439 T C 0.763 175.521 174.700 0.096 0.000 1.127 439 T CA 0.864 62.992 62.100 0.047 0.000 1.107 439 T CB -0.381 68.496 68.868 0.015 0.000 0.910 439 T HN 0.327 nan 8.240 nan 0.000 0.513 440 T N 1.380 116.000 114.554 0.110 0.000 2.950 440 T HA 0.430 4.780 4.350 0.000 0.000 0.288 440 T C -0.449 174.341 174.700 0.149 0.000 1.035 440 T CA -0.501 61.674 62.100 0.125 0.000 1.028 440 T CB 1.471 70.418 68.868 0.132 0.000 1.109 440 T HN 0.179 nan 8.240 nan 0.000 0.514 441 T N 3.919 118.548 114.554 0.125 0.000 2.792 441 T HA 0.184 4.534 4.350 0.000 0.000 0.286 441 T C -0.978 173.855 174.700 0.223 0.000 0.970 441 T CA 0.314 62.490 62.100 0.127 0.000 1.187 441 T CB -0.303 68.589 68.868 0.041 0.000 0.915 441 T HN 0.401 nan 8.240 nan 0.000 0.529 442 W N 2.566 123.871 121.300 0.008 0.000 3.479 442 W HA 0.510 5.170 4.660 0.000 0.000 0.304 442 W C -0.421 176.119 176.519 0.036 0.000 1.243 442 W CA -0.578 56.769 57.345 0.004 0.000 1.202 442 W CB 1.708 31.180 29.460 0.020 0.000 1.346 442 W HN 0.935 nan 8.180 nan 0.000 0.539 443 G N 2.390 110.735 108.800 -0.758 0.000 2.336 443 G HA2 0.132 4.092 3.960 0.000 0.000 0.286 443 G HA3 0.132 4.092 3.960 0.000 0.000 0.286 443 G C -1.809 172.747 174.900 -0.573 0.000 1.269 443 G CA -0.953 43.798 45.100 -0.581 0.000 0.873 443 G HN 0.494 nan 8.290 nan 0.000 0.494 444 E N 0.213 120.258 120.200 -0.258 0.000 2.283 444 E HA 0.442 4.792 4.350 0.000 0.000 0.278 444 E C -0.252 176.300 176.600 -0.080 0.000 1.027 444 E CA -0.535 55.739 56.400 -0.209 0.000 0.843 444 E CB 0.880 30.620 29.700 0.065 0.000 1.062 444 E HN 0.443 nan 8.360 nan 0.000 0.401 445 K N 5.744 125.966 120.400 -0.297 0.000 2.264 445 K HA 0.306 4.626 4.320 0.000 0.000 0.277 445 K C -2.419 174.063 176.600 -0.197 0.000 1.067 445 K CA -2.103 53.967 56.287 -0.362 0.000 0.900 445 K CB 0.876 32.687 32.500 -1.148 0.000 1.124 445 K HN 0.292 nan 8.250 nan 0.000 0.469 446 P HA -0.041 nan 4.420 nan 0.000 0.271 446 P C -1.077 176.232 177.300 0.016 0.000 1.216 446 P CA -0.324 62.786 63.100 0.018 0.000 0.776 446 P CB 0.363 32.099 31.700 0.059 0.000 0.881 447 W N 2.997 124.236 121.300 -0.102 0.000 2.322 447 W HA 0.329 4.989 4.660 -0.000 0.000 0.328 447 W C 1.203 177.687 176.519 -0.059 0.000 1.395 447 W CA 2.155 59.444 57.345 -0.094 0.000 1.267 447 W CB -0.014 29.401 29.460 -0.075 0.000 1.259 447 W HN 0.793 nan 8.180 nan 0.000 0.560 448 G N 3.240 111.756 108.800 -0.474 0.000 2.238 448 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 448 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 448 G C -0.428 174.351 174.900 -0.202 0.000 0.996 448 G CA 0.135 45.011 45.100 -0.373 0.000 0.632 448 G HN 1.060 nan 8.290 nan 0.000 0.503 449 N N -1.294 117.326 118.700 -0.133 0.000 3.039 449 N HA 0.528 5.268 4.740 0.000 0.000 0.257 449 N C -0.386 175.136 175.510 0.020 0.000 1.497 449 N CA -0.768 52.254 53.050 -0.047 0.000 0.861 449 N CB 0.160 38.652 38.487 0.008 0.000 1.479 449 N HN -0.139 nan 8.380 nan 0.000 0.547 450 N N -0.842 117.931 118.700 0.121 0.000 2.273 450 N HA 0.120 4.860 4.740 0.000 0.000 0.231 450 N C -0.491 175.228 175.510 0.349 0.000 1.134 450 N CA 0.005 53.258 53.050 0.338 0.000 0.856 450 N CB -0.022 38.626 38.487 0.268 0.000 1.068 450 N HN 0.806 nan 8.380 nan 0.000 0.510 451 T N -1.985 112.710 114.554 0.235 0.000 2.766 451 T HA 0.393 4.743 4.350 0.000 0.000 0.295 451 T C 0.414 175.286 174.700 0.287 0.000 1.024 451 T CA -0.437 61.773 62.100 0.183 0.000 1.018 451 T CB 1.368 70.307 68.868 0.117 0.000 1.002 451 T HN -0.188 nan 8.240 nan 0.000 0.532 452 V N 2.519 122.535 119.914 0.170 0.000 2.376 452 V HA 0.323 4.443 4.120 0.000 0.000 0.287 452 V C -0.429 175.739 176.094 0.123 0.000 1.015 452 V CA -0.884 61.516 62.300 0.165 0.000 0.834 452 V CB 1.313 33.136 31.823 0.000 0.000 1.001 452 V HN 0.818 nan 8.190 nan 0.000 0.428 453 Q N 6.913 126.797 119.800 0.140 0.000 2.360 453 Q HA 0.328 4.668 4.340 0.000 0.000 0.254 453 Q C -1.827 174.319 176.000 0.242 0.000 0.975 453 Q CA -1.998 53.902 55.803 0.161 0.000 0.912 453 Q CB 2.113 30.948 28.738 0.162 0.000 1.212 453 Q HN 0.453 nan 8.270 nan 0.000 0.452 454 P HA -0.012 nan 4.420 nan 0.000 0.239 454 P C 0.315 177.821 177.300 0.343 0.000 1.188 454 P CA 0.158 63.448 63.100 0.317 0.000 0.794 454 P CB 0.651 32.477 31.700 0.210 0.000 0.937 455 R N 2.479 123.094 120.500 0.192 0.000 2.404 455 R HA 0.156 4.496 4.340 0.000 0.000 0.315 455 R C -2.037 174.133 176.300 -0.217 0.000 1.032 455 R CA -1.359 54.754 56.100 0.023 0.000 0.992 455 R CB -0.107 30.198 30.300 0.008 0.000 0.959 455 R HN 0.095 nan 8.270 nan 0.000 0.428 456 P HA 0.052 nan 4.420 nan 0.000 0.272 456 P C -0.864 175.820 177.300 -1.026 0.000 1.223 456 P CA -0.244 62.007 63.100 -1.415 0.000 0.784 456 P CB 1.286 32.491 31.700 -0.825 0.000 0.923 457 S N -0.725 114.139 115.700 -1.393 0.000 2.595 457 S HA 0.353 4.823 4.470 0.000 0.000 0.281 457 S C 1.041 175.374 174.600 -0.444 0.000 1.117 457 S CA -0.471 57.323 58.200 -0.676 0.000 0.873 457 S CB 0.488 63.386 63.200 -0.504 0.000 1.108 457 S HN 0.648 nan 8.310 nan 0.000 0.477 458 H N 0.996 119.970 119.070 -0.160 0.000 2.457 458 H HA -0.044 4.512 4.556 0.000 0.000 0.297 458 H C 1.790 177.165 175.328 0.078 0.000 1.092 458 H CA 2.219 58.256 56.048 -0.018 0.000 1.309 458 H CB -0.971 28.786 29.762 -0.009 0.000 1.382 458 H HN 0.600 nan 8.280 nan 0.000 0.535 459 T N -3.264 111.051 114.554 -0.399 0.000 2.977 459 T HA -0.180 4.170 4.350 0.000 0.000 0.271 459 T C 1.329 176.138 174.700 0.181 0.000 1.105 459 T CA 0.779 62.821 62.100 -0.097 0.000 1.116 459 T CB -0.475 68.301 68.868 -0.152 0.000 0.878 459 T HN 0.431 nan 8.240 nan 0.000 0.509 460 W N 2.134 123.406 121.300 -0.047 0.000 2.374 460 W HA 0.200 4.860 4.660 -0.000 0.000 0.288 460 W C 2.420 178.935 176.519 -0.007 0.000 1.218 460 W CA -0.108 57.237 57.345 0.001 0.000 1.245 460 W CB -0.664 28.841 29.460 0.074 0.000 1.126 460 W HN 0.305 nan 8.180 nan 0.000 0.545 461 K N 0.447 121.001 120.400 0.256 0.000 2.152 461 K HA -0.176 4.144 4.320 0.000 0.000 0.206 461 K C 1.848 178.445 176.600 -0.005 0.000 1.048 461 K CA 1.201 57.554 56.287 0.111 0.000 0.933 461 K CB -0.457 32.150 32.500 0.178 0.000 0.721 461 K HN 0.134 nan 8.250 nan 0.000 0.447 462 L N 0.048 121.296 121.223 0.041 0.000 2.353 462 L HA -0.199 4.141 4.340 0.000 0.000 0.220 462 L C 2.012 178.859 176.870 -0.039 0.000 1.133 462 L CA 0.450 55.294 54.840 0.007 0.000 0.798 462 L CB -0.260 41.813 42.059 0.023 0.000 0.922 462 L HN 0.325 nan 8.230 nan 0.000 0.445 463 C N -0.715 118.542 119.300 -0.072 0.000 2.618 463 C HA 0.154 4.614 4.460 0.000 0.000 0.264 463 C C 1.352 176.265 174.990 -0.127 0.000 1.334 463 C CA -0.544 58.414 59.018 -0.100 0.000 1.731 463 C CB -0.640 27.030 27.740 -0.118 0.000 1.852 463 C HN 0.286 nan 8.230 nan 0.000 0.566 464 M N 2.483 121.911 119.600 -0.287 0.000 2.255 464 M HA 0.266 4.746 4.480 0.000 0.000 0.336 464 M C -2.370 173.791 176.300 -0.231 0.000 1.135 464 M CA -2.899 52.065 55.300 -0.560 0.000 1.145 464 M CB -0.258 31.514 32.600 -1.379 0.000 1.473 464 M HN -0.127 nan 8.290 nan 0.000 0.462 465 P HA -0.013 nan 4.420 nan 0.000 0.276 465 P C -0.257 177.182 177.300 0.232 0.000 1.264 465 P CA -0.168 62.867 63.100 -0.108 0.000 0.769 465 P CB -0.100 31.206 31.700 -0.656 0.000 0.840 466 N N 4.427 123.337 118.700 0.350 0.000 2.160 466 N HA -0.156 4.584 4.740 0.000 0.000 0.283 466 N C 1.606 177.310 175.510 0.323 0.000 1.363 466 N CA 0.317 53.549 53.050 0.302 0.000 0.848 466 N CB 0.521 39.138 38.487 0.216 0.000 1.127 466 N HN 0.429 nan 8.380 nan 0.000 0.493 467 R N 2.940 123.622 120.500 0.303 0.000 2.235 467 R HA -0.082 4.258 4.340 0.000 0.000 0.213 467 R C 1.295 177.643 176.300 0.080 0.000 1.059 467 R CA 0.974 57.186 56.100 0.187 0.000 0.997 467 R CB -0.029 30.310 30.300 0.066 0.000 0.884 467 R HN 0.617 nan 8.270 nan 0.000 0.462 468 E N 1.055 121.288 120.200 0.055 0.000 2.086 468 E HA -0.062 4.288 4.350 0.000 0.000 0.190 468 E C 1.910 178.473 176.600 -0.061 0.000 0.975 468 E CA 0.670 57.069 56.400 -0.001 0.000 0.813 468 E CB 0.271 29.970 29.700 -0.001 0.000 0.768 468 E HN 0.159 nan 8.360 nan 0.000 0.457 469 V N 0.422 120.262 119.914 -0.123 0.000 2.295 469 V HA -0.227 3.893 4.120 0.000 0.000 0.246 469 V C 0.809 176.610 176.094 -0.488 0.000 1.049 469 V CA 1.554 63.638 62.300 -0.360 0.000 1.024 469 V CB -0.407 31.089 31.823 -0.546 0.000 0.648 469 V HN 0.320 nan 8.190 nan 0.000 0.447 470 Y N 0.048 120.358 120.300 0.017 0.000 2.813 470 Y HA 0.266 4.816 4.550 0.000 0.000 0.378 470 Y C 1.830 177.721 175.900 -0.016 0.000 1.023 470 Y CA 0.051 58.147 58.100 -0.007 0.000 1.567 470 Y CB -0.105 38.338 38.460 -0.028 0.000 1.492 470 Y HN 0.203 nan 8.280 nan 0.000 0.533 471 S N -1.320 114.403 115.700 0.039 0.000 2.481 471 S HA -0.044 4.426 4.470 0.000 0.000 0.231 471 S C 0.948 175.556 174.600 0.015 0.000 0.996 471 S CA 0.760 58.970 58.200 0.017 0.000 0.942 471 S CB -0.269 62.925 63.200 -0.010 0.000 0.768 471 S HN 0.473 nan 8.310 nan 0.000 0.520 472 T N -0.377 114.194 114.554 0.028 0.000 2.907 472 T HA 0.680 5.030 4.350 0.000 0.000 0.292 472 T C -3.478 171.250 174.700 0.047 0.000 1.043 472 T CA -2.229 59.884 62.100 0.021 0.000 1.003 472 T CB 1.529 70.402 68.868 0.008 0.000 1.084 472 T HN -0.089 nan 8.240 nan 0.000 0.483 473 P HA 0.481 nan 4.420 nan 0.000 0.268 473 P C -0.989 176.327 177.300 0.027 0.000 1.205 473 P CA -0.252 62.852 63.100 0.006 0.000 0.771 473 P CB 0.435 32.117 31.700 -0.030 0.000 0.858 474 A N 2.071 124.906 122.820 0.025 0.000 2.350 474 A HA 0.890 5.210 4.320 0.000 0.000 0.318 474 A C -0.915 176.633 177.584 -0.060 0.000 1.132 474 A CA -0.470 51.593 52.037 0.043 0.000 0.811 474 A CB 1.545 20.667 19.000 0.204 0.000 1.313 474 A HN 0.559 nan 8.150 nan 0.000 0.454 475 A N 0.008 122.804 122.820 -0.041 0.000 2.572 475 A HA 0.813 5.133 4.320 0.000 0.000 0.295 475 A C -0.666 176.891 177.584 -0.045 0.000 1.072 475 A CA -0.435 51.548 52.037 -0.090 0.000 0.691 475 A CB 1.429 20.380 19.000 -0.082 0.000 1.291 475 A HN 0.962 nan 8.150 nan 0.000 0.404 476 T N 1.898 116.404 114.554 -0.081 0.000 2.881 476 T HA 0.473 4.823 4.350 0.000 0.000 0.291 476 T C -0.707 174.033 174.700 0.066 0.000 0.990 476 T CA 0.006 62.134 62.100 0.046 0.000 0.976 476 T CB 0.924 69.913 68.868 0.201 0.000 0.970 476 T HN 0.662 nan 8.240 nan 0.000 0.438 477 I N 3.100 123.721 120.570 0.085 0.000 2.306 477 I HA 0.474 4.644 4.170 0.000 0.000 0.288 477 I C -0.245 175.958 176.117 0.143 0.000 1.036 477 I CA 0.045 61.397 61.300 0.086 0.000 1.221 477 I CB 0.336 38.350 38.000 0.023 0.000 1.385 477 I HN 0.481 nan 8.210 nan 0.000 0.472 478 S N 6.951 122.785 115.700 0.224 0.000 2.608 478 S HA 0.464 4.934 4.470 0.000 0.000 0.291 478 S C -0.218 174.433 174.600 0.086 0.000 1.146 478 S CA -0.740 57.546 58.200 0.143 0.000 1.043 478 S CB 1.462 64.721 63.200 0.098 0.000 1.037 478 S HN 0.728 nan 8.310 nan 0.000 0.520 479 R N 0.198 120.726 120.500 0.046 0.000 2.698 479 R HA 0.165 4.505 4.340 0.000 0.000 0.266 479 R C -0.773 175.555 176.300 0.047 0.000 1.026 479 R CA 0.189 56.309 56.100 0.033 0.000 1.102 479 R CB -0.009 30.303 30.300 0.020 0.000 0.978 479 R HN 0.621 nan 8.270 nan 0.000 0.436 480 C N 4.925 124.258 119.300 0.055 0.000 2.949 480 C HA 0.490 4.950 4.460 0.000 0.000 0.306 480 C C 0.410 175.450 174.990 0.083 0.000 1.045 480 C CA -0.186 58.889 59.018 0.094 0.000 1.414 480 C CB -0.225 27.611 27.740 0.159 0.000 1.854 480 C HN 1.015 nan 8.230 nan 0.000 0.487 481 G N 4.620 113.458 108.800 0.062 0.000 2.432 481 G HA2 0.463 4.423 3.960 0.000 0.000 0.239 481 G HA3 0.463 4.423 3.960 0.000 0.000 0.239 481 G C -0.655 174.286 174.900 0.069 0.000 1.291 481 G CA -0.119 45.013 45.100 0.054 0.000 0.863 481 G HN 0.851 nan 8.290 nan 0.000 0.560 482 L N 1.477 122.746 121.223 0.077 0.000 2.346 482 L HA 0.294 4.634 4.340 0.000 0.000 0.276 482 L C 0.333 177.242 176.870 0.065 0.000 1.006 482 L CA -0.788 54.106 54.840 0.092 0.000 0.817 482 L CB 1.880 44.041 42.059 0.170 0.000 1.272 482 L HN 0.622 nan 8.230 nan 0.000 0.421 483 D N 1.145 121.571 120.400 0.044 0.000 2.702 483 D HA -0.192 4.448 4.640 0.000 0.000 0.233 483 D C 1.142 177.456 176.300 0.023 0.000 1.164 483 D CA 0.989 55.008 54.000 0.031 0.000 0.638 483 D CB -0.170 40.657 40.800 0.045 0.000 1.041 483 D HN 0.609 nan 8.370 nan 0.000 0.422 484 S N -0.959 114.752 115.700 0.018 0.000 2.382 484 S HA -0.114 4.356 4.470 0.000 0.000 0.228 484 S C 2.132 176.736 174.600 0.008 0.000 1.027 484 S CA 1.047 59.256 58.200 0.015 0.000 0.991 484 S CB 0.019 63.226 63.200 0.012 0.000 0.823 484 S HN 0.557 nan 8.310 nan 0.000 0.469 485 I N 1.729 122.299 120.570 0.001 0.000 2.163 485 I HA -0.190 3.980 4.170 0.000 0.000 0.240 485 I C 2.772 178.890 176.117 0.002 0.000 1.081 485 I CA 1.180 62.478 61.300 -0.003 0.000 1.353 485 I CB -0.602 37.392 38.000 -0.010 0.000 1.054 485 I HN 0.264 nan 8.210 nan 0.000 0.407 486 A N 0.781 123.603 122.820 0.004 0.000 1.902 486 A HA -0.153 4.167 4.320 0.000 0.000 0.217 486 A C 2.237 179.827 177.584 0.011 0.000 1.181 486 A CA 2.039 54.081 52.037 0.007 0.000 0.623 486 A CB -0.991 18.015 19.000 0.010 0.000 0.818 486 A HN 0.400 nan 8.150 nan 0.000 0.443 487 V N -3.189 116.735 119.914 0.016 0.000 3.623 487 V HA 0.182 4.302 4.120 0.000 0.000 0.271 487 V C 0.503 176.605 176.094 0.014 0.000 1.248 487 V CA 0.988 63.298 62.300 0.018 0.000 1.156 487 V CB -0.816 31.023 31.823 0.026 0.000 0.870 487 V HN 0.521 nan 8.190 nan 0.000 0.453 488 D N 1.332 121.738 120.400 0.010 0.000 2.708 488 D HA -0.138 4.502 4.640 0.000 0.000 0.236 488 D C 1.263 177.568 176.300 0.009 0.000 1.146 488 D CA 1.461 55.465 54.000 0.008 0.000 0.662 488 D CB -1.464 39.339 40.800 0.006 0.000 1.059 488 D HN 1.535 nan 8.370 nan 0.000 0.428 489 G N -1.239 107.568 108.800 0.012 0.000 2.249 489 G HA2 -0.075 3.885 3.960 0.000 0.000 0.273 489 G HA3 -0.075 3.885 3.960 0.000 0.000 0.273 489 G C 0.587 175.495 174.900 0.015 0.000 1.036 489 G CA 0.737 45.845 45.100 0.013 0.000 0.824 489 G HN 1.463 nan 8.290 nan 0.000 0.504 490 A N 0.006 122.836 122.820 0.017 0.000 2.565 490 A HA 0.512 4.832 4.320 0.000 0.000 0.237 490 A C 0.135 177.731 177.584 0.020 0.000 1.053 490 A CA 0.220 52.268 52.037 0.018 0.000 0.755 490 A CB 0.392 19.404 19.000 0.020 0.000 0.980 490 A HN 0.208 nan 8.150 nan 0.000 0.506 491 P HA -0.117 nan 4.420 nan 0.000 0.218 491 P C 1.089 178.401 177.300 0.020 0.000 1.149 491 P CA 1.766 64.876 63.100 0.017 0.000 0.817 491 P CB 0.060 31.769 31.700 0.014 0.000 0.785 492 S N -1.601 114.112 115.700 0.023 0.000 2.763 492 S HA 0.197 4.667 4.470 0.000 0.000 0.237 492 S C 1.035 175.656 174.600 0.036 0.000 0.966 492 S CA -0.304 57.913 58.200 0.027 0.000 1.017 492 S CB -0.536 62.680 63.200 0.026 0.000 0.780 492 S HN -0.033 nan 8.310 nan 0.000 0.476 493 R N 0.953 121.475 120.500 0.037 0.000 2.629 493 R HA 0.385 4.725 4.340 0.000 0.000 0.386 493 R C -0.654 175.677 176.300 0.051 0.000 1.071 493 R CA -0.071 56.059 56.100 0.050 0.000 1.104 493 R CB 0.538 30.867 30.300 0.048 0.000 1.370 493 R HN 0.291 nan 8.270 nan 0.000 0.574 494 S N 1.396 117.117 115.700 0.035 0.000 2.472 494 S HA 0.585 5.055 4.470 0.000 0.000 0.303 494 S C 0.520 175.117 174.600 -0.004 0.000 1.099 494 S CA -0.762 57.455 58.200 0.027 0.000 1.077 494 S CB 1.961 65.173 63.200 0.021 0.000 1.031 494 S HN 0.307 nan 8.310 nan 0.000 0.487 495 I N -0.732 119.819 120.570 -0.032 0.000 3.709 495 I HA 0.730 4.900 4.170 0.000 0.000 0.274 495 I C -1.097 174.972 176.117 -0.079 0.000 1.240 495 I CA -0.935 60.280 61.300 -0.142 0.000 1.076 495 I CB 1.192 38.946 38.000 -0.409 0.000 1.389 495 I HN 0.257 nan 8.210 nan 0.000 0.529 496 D N 0.831 121.159 120.400 -0.120 0.000 2.481 496 D HA 0.441 5.081 4.640 0.000 0.000 0.244 496 D C -1.615 174.648 176.300 -0.062 0.000 1.057 496 D CA -0.045 53.925 54.000 -0.051 0.000 0.848 496 D CB 2.217 42.987 40.800 -0.049 0.000 1.388 496 D HN 0.680 nan 8.370 nan 0.000 0.475 497 C N 3.235 122.526 119.300 -0.016 0.000 2.396 497 C HA 0.701 5.161 4.460 0.000 0.000 0.321 497 C C -0.615 174.362 174.990 -0.022 0.000 1.233 497 C CA -0.654 58.286 59.018 -0.130 0.000 1.440 497 C CB -0.105 27.608 27.740 -0.045 0.000 2.110 497 C HN 0.663 nan 8.230 nan 0.000 0.473 498 M N 6.525 126.019 119.600 -0.176 0.000 2.181 498 M HA 0.547 5.027 4.480 0.000 0.000 0.323 498 M C -1.246 174.832 176.300 -0.370 0.000 1.004 498 M CA -0.674 54.517 55.300 -0.181 0.000 0.941 498 M CB 1.222 33.734 32.600 -0.146 0.000 1.579 498 M HN 0.759 nan 8.290 nan 0.000 0.427 499 L N 6.843 127.684 121.223 -0.636 0.000 2.331 499 L HA 0.531 4.871 4.340 0.000 0.000 0.278 499 L C -1.317 175.253 176.870 -0.499 0.000 1.106 499 L CA 0.261 54.618 54.840 -0.805 0.000 0.824 499 L CB 0.673 41.934 42.059 -1.329 0.000 1.142 499 L HN 0.676 nan 8.230 nan 0.000 0.443 500 I N 6.448 126.759 120.570 -0.431 0.000 2.389 500 I HA 0.354 4.524 4.170 0.000 0.000 0.288 500 I C -0.530 175.386 176.117 -0.335 0.000 0.999 500 I CA -0.434 60.683 61.300 -0.305 0.000 1.129 500 I CB 1.428 39.299 38.000 -0.214 0.000 1.288 500 I HN 0.472 nan 8.210 nan 0.000 0.444 501 I N 6.621 126.989 120.570 -0.336 0.000 2.315 501 I HA 0.254 4.424 4.170 0.000 0.000 0.291 501 I C 0.212 176.169 176.117 -0.266 0.000 1.006 501 I CA -0.265 60.775 61.300 -0.434 0.000 1.265 501 I CB 0.526 38.102 38.000 -0.707 0.000 1.387 501 I HN 0.611 nan 8.210 nan 0.000 0.475 502 N N 3.471 122.050 118.700 -0.201 0.000 2.735 502 N HA -0.216 4.524 4.740 0.000 0.000 0.248 502 N C -0.046 175.423 175.510 -0.068 0.000 1.083 502 N CA 0.735 53.733 53.050 -0.087 0.000 0.703 502 N CB -0.900 37.571 38.487 -0.027 0.000 1.005 502 N HN 0.621 nan 8.380 nan 0.000 0.550 503 K N 1.090 121.439 120.400 -0.085 0.000 2.379 503 K HA 0.217 4.537 4.320 0.000 0.000 0.284 503 K C -2.295 174.274 176.600 -0.052 0.000 1.044 503 K CA -1.199 55.049 56.287 -0.065 0.000 0.974 503 K CB 0.654 33.111 32.500 -0.073 0.000 0.962 503 K HN -0.108 nan 8.250 nan 0.000 0.474 504 P HA 0.050 nan 4.420 nan 0.000 0.268 504 P C -1.509 175.769 177.300 -0.038 0.000 1.205 504 P CA 0.017 63.092 63.100 -0.042 0.000 0.771 504 P CB 0.667 32.344 31.700 -0.038 0.000 0.858 505 K N 2.157 122.534 120.400 -0.037 0.000 2.589 505 K HA 0.529 4.849 4.320 0.000 0.000 0.253 505 K C 0.410 176.990 176.600 -0.034 0.000 0.974 505 K CA 0.200 56.466 56.287 -0.034 0.000 0.835 505 K CB 0.875 33.353 32.500 -0.036 0.000 1.272 505 K HN 0.599 nan 8.250 nan 0.000 0.444 506 G N 1.683 110.465 108.800 -0.031 0.000 2.611 506 G HA2 -0.341 3.619 3.960 0.000 0.000 0.301 506 G HA3 -0.341 3.619 3.960 0.000 0.000 0.301 506 G C 0.509 175.391 174.900 -0.030 0.000 1.233 506 G CA 0.631 45.713 45.100 -0.029 0.000 0.993 506 G HN 1.361 nan 8.290 nan 0.000 0.553 507 V N -1.513 118.385 119.914 -0.028 0.000 3.342 507 V HA 0.751 4.871 4.120 0.000 0.000 0.322 507 V C 1.250 177.326 176.094 -0.030 0.000 1.370 507 V CA 0.852 63.135 62.300 -0.028 0.000 1.170 507 V CB -0.339 31.473 31.823 -0.018 0.000 1.101 507 V HN 2.133 nan 8.190 nan 0.000 0.442 508 A N 0.604 123.407 122.820 -0.028 0.000 2.445 508 A HA 0.519 4.839 4.320 0.000 0.000 0.242 508 A C 1.252 178.805 177.584 -0.051 0.000 1.075 508 A CA 0.745 52.775 52.037 -0.012 0.000 0.777 508 A CB 0.435 19.435 19.000 0.001 0.000 1.013 508 A HN 0.460 nan 8.150 nan 0.000 0.493 509 T N 0.602 115.115 114.554 -0.069 0.000 2.983 509 T HA 0.158 4.509 4.350 0.000 0.000 0.250 509 T C -0.293 174.159 174.700 -0.413 0.000 1.037 509 T CA 1.327 63.263 62.100 -0.274 0.000 1.142 509 T CB -0.204 68.447 68.868 -0.363 0.000 0.876 509 T HN 0.561 nan 8.240 nan 0.000 0.455 510 Y N 1.419 121.760 120.300 0.067 0.000 2.485 510 Y HA 0.565 5.115 4.550 0.000 0.000 0.345 510 Y C 0.311 176.291 175.900 0.133 0.000 0.998 510 Y CA -1.384 56.752 58.100 0.060 0.000 1.059 510 Y CB 1.758 40.233 38.460 0.025 0.000 1.234 510 Y HN -0.056 nan 8.280 nan 0.000 0.461 511 T N 0.509 115.177 114.554 0.190 0.000 2.909 511 T HA 0.807 5.157 4.350 0.000 0.000 0.299 511 T C -1.401 173.294 174.700 -0.007 0.000 1.073 511 T CA -0.834 61.331 62.100 0.109 0.000 0.999 511 T CB 1.211 70.077 68.868 -0.003 0.000 1.098 511 T HN 0.556 nan 8.240 nan 0.000 0.477 512 L N 2.092 123.307 121.223 -0.014 0.000 2.381 512 L HA 0.622 4.962 4.340 0.000 0.000 0.274 512 L C -0.455 176.241 176.870 -0.290 0.000 0.988 512 L CA -0.712 54.005 54.840 -0.204 0.000 0.824 512 L CB 2.538 44.524 42.059 -0.121 0.000 1.263 512 L HN 0.850 nan 8.230 nan 0.000 0.410 513 T N 2.667 116.972 114.554 -0.415 0.000 2.809 513 T HA 0.510 4.860 4.350 0.000 0.000 0.284 513 T C -0.618 173.761 174.700 -0.536 0.000 0.992 513 T CA -0.329 61.567 62.100 -0.339 0.000 0.957 513 T CB 0.647 69.391 68.868 -0.207 0.000 0.942 513 T HN 0.067 nan 8.240 nan 0.000 0.439 514 F N 2.866 122.737 119.950 -0.132 0.000 2.390 514 F HA 0.472 4.999 4.527 0.000 0.000 0.361 514 F C 0.909 176.444 175.800 -0.441 0.000 1.124 514 F CA -0.920 56.889 58.000 -0.317 0.000 1.149 514 F CB 0.692 39.540 39.000 -0.252 0.000 1.160 514 F HN 0.243 nan 8.300 nan 0.000 0.501 515 R N 4.024 124.293 120.500 -0.384 0.000 2.343 515 R HA 0.521 4.861 4.340 0.000 0.000 0.320 515 R C -1.654 174.332 176.300 -0.523 0.000 0.956 515 R CA -0.556 55.346 56.100 -0.330 0.000 0.836 515 R CB 0.626 30.813 30.300 -0.188 0.000 1.151 515 R HN 0.418 nan 8.270 nan 0.000 0.450 516 F N 5.572 125.306 119.950 -0.360 0.000 2.410 516 F HA 0.441 4.968 4.527 -0.000 0.000 0.349 516 F C -0.101 175.534 175.800 -0.274 0.000 1.117 516 F CA -0.417 57.346 58.000 -0.394 0.000 1.104 516 F CB 1.126 39.763 39.000 -0.604 0.000 1.122 516 F HN 0.232 nan 8.300 nan 0.000 0.483 517 L N 2.552 123.690 121.223 -0.142 0.000 2.359 517 L HA 0.461 4.801 4.340 0.000 0.000 0.256 517 L C -0.431 176.340 176.870 -0.166 0.000 1.026 517 L CA -1.207 53.590 54.840 -0.071 0.000 0.828 517 L CB 1.783 43.809 42.059 -0.055 0.000 1.406 517 L HN 0.524 nan 8.230 nan 0.000 0.413 518 N N 0.775 119.468 118.700 -0.012 0.000 2.738 518 N HA -0.224 4.516 4.740 0.000 0.000 0.249 518 N C 0.383 175.867 175.510 -0.044 0.000 1.047 518 N CA 0.751 53.796 53.050 -0.008 0.000 0.707 518 N CB -1.293 37.173 38.487 -0.036 0.000 0.937 518 N HN 0.533 nan 8.380 nan 0.000 0.545 519 F N 1.212 121.181 119.950 0.031 0.000 2.269 519 F HA -0.118 4.409 4.527 0.000 0.000 0.301 519 F C 2.205 178.022 175.800 0.028 0.000 1.082 519 F CA 1.285 59.305 58.000 0.033 0.000 1.360 519 F CB -0.105 38.907 39.000 0.020 0.000 1.041 519 F HN 0.312 nan 8.300 nan 0.000 0.512 520 N N 1.123 119.931 118.700 0.180 0.000 2.635 520 N HA -0.161 4.579 4.740 0.000 0.000 0.191 520 N C 1.401 176.952 175.510 0.069 0.000 1.155 520 N CA 0.651 53.765 53.050 0.107 0.000 0.927 520 N CB -0.587 37.949 38.487 0.082 0.000 0.976 520 N HN 0.336 nan 8.380 nan 0.000 0.448 521 R N 0.068 120.600 120.500 0.053 0.000 2.148 521 R HA 0.140 4.480 4.340 0.000 0.000 0.227 521 R C 0.467 176.793 176.300 0.044 0.000 1.103 521 R CA 0.211 56.332 56.100 0.034 0.000 0.983 521 R CB -0.115 30.191 30.300 0.010 0.000 0.874 521 R HN 0.257 nan 8.270 nan 0.000 0.451 522 L N 1.477 122.740 121.223 0.067 0.000 2.453 522 L HA -0.021 4.319 4.340 0.000 0.000 0.272 522 L C 1.718 178.624 176.870 0.060 0.000 1.182 522 L CA -0.162 54.723 54.840 0.074 0.000 0.858 522 L CB 1.241 43.370 42.059 0.117 0.000 1.120 522 L HN 0.144 nan 8.230 nan 0.000 0.474 523 S N 0.968 116.697 115.700 0.049 0.000 2.453 523 S HA 0.146 4.616 4.470 0.000 0.000 0.231 523 S C 0.744 175.367 174.600 0.038 0.000 1.005 523 S CA 0.320 58.543 58.200 0.038 0.000 0.949 523 S CB 0.029 63.248 63.200 0.032 0.000 0.774 523 S HN 0.911 nan 8.310 nan 0.000 0.510 524 G N -0.687 108.141 108.800 0.046 0.000 2.428 524 G HA2 0.486 4.446 3.960 0.000 0.000 0.304 524 G HA3 0.486 4.446 3.960 0.000 0.000 0.304 524 G C -0.381 174.548 174.900 0.049 0.000 1.303 524 G CA -0.496 44.628 45.100 0.040 0.000 0.825 524 G HN 0.531 nan 8.290 nan 0.000 0.484 525 G N -0.395 108.426 108.800 0.036 0.000 2.305 525 G HA2 0.480 4.440 3.960 0.000 0.000 0.243 525 G HA3 0.480 4.440 3.960 0.000 0.000 0.243 525 G C -0.170 174.764 174.900 0.057 0.000 1.288 525 G CA 0.919 46.041 45.100 0.037 0.000 0.901 525 G HN 0.738 nan 8.290 nan 0.000 0.516 526 T N 2.525 117.130 114.554 0.085 0.000 2.916 526 T HA 0.283 4.633 4.350 0.000 0.000 0.298 526 T C -0.305 174.479 174.700 0.141 0.000 1.031 526 T CA -0.627 61.538 62.100 0.109 0.000 0.993 526 T CB 1.887 70.836 68.868 0.134 0.000 1.045 526 T HN 0.421 nan 8.240 nan 0.000 0.454 527 L N 3.331 124.626 121.223 0.121 0.000 2.513 527 L HA 0.269 4.609 4.340 0.000 0.000 0.272 527 L C -0.167 176.833 176.870 0.216 0.000 1.187 527 L CA -0.220 54.700 54.840 0.134 0.000 0.895 527 L CB -0.417 41.690 42.059 0.081 0.000 1.147 527 L HN 0.656 nan 8.230 nan 0.000 0.483 528 F N 6.141 126.137 119.950 0.076 0.000 2.661 528 F HA 0.246 4.773 4.527 0.000 0.000 0.356 528 F C 0.355 176.209 175.800 0.089 0.000 1.244 528 F CA -0.386 57.676 58.000 0.103 0.000 1.290 528 F CB -0.515 38.561 39.000 0.126 0.000 1.677 528 F HN 0.497 nan 8.300 nan 0.000 0.649 529 K N 3.895 124.240 120.400 -0.092 0.000 2.579 529 K HA 0.220 4.540 4.320 0.000 0.000 0.225 529 K C -0.067 176.455 176.600 -0.130 0.000 0.992 529 K CA -0.405 55.797 56.287 -0.140 0.000 1.018 529 K CB 0.500 32.977 32.500 -0.039 0.000 1.249 529 K HN 0.496 nan 8.250 nan 0.000 0.489 530 T N 0.249 114.678 114.554 -0.208 0.000 2.860 530 T HA 0.147 4.497 4.350 0.000 0.000 0.299 530 T C 0.348 175.049 174.700 0.002 0.000 1.045 530 T CA -0.513 61.554 62.100 -0.055 0.000 1.071 530 T CB 0.755 69.663 68.868 0.067 0.000 0.985 530 T HN 0.351 nan 8.240 nan 0.000 0.537 531 D N 0.478 120.903 120.400 0.041 0.000 2.352 531 D HA 0.208 4.848 4.640 0.000 0.000 0.238 531 D C 0.034 176.356 176.300 0.037 0.000 1.286 531 D CA -0.481 53.536 54.000 0.027 0.000 0.923 531 D CB 0.303 41.122 40.800 0.031 0.000 1.146 531 D HN 0.439 nan 8.370 nan 0.000 0.471 532 V N 1.660 121.578 119.914 0.007 0.000 2.439 532 V HA 0.110 4.230 4.120 0.000 0.000 0.271 532 V C 0.393 176.498 176.094 0.017 0.000 1.040 532 V CA -0.154 62.154 62.300 0.015 0.000 1.002 532 V CB -0.104 31.713 31.823 -0.009 0.000 1.000 532 V HN 0.206 nan 8.190 nan 0.000 0.477 533 L N 4.877 126.129 121.223 0.048 0.000 2.334 533 L HA 0.641 4.981 4.340 0.000 0.000 0.275 533 L C 0.174 176.974 176.870 -0.116 0.000 1.036 533 L CA -0.222 54.591 54.840 -0.044 0.000 0.807 533 L CB 1.873 43.991 42.059 0.098 0.000 1.231 533 L HN 0.541 nan 8.230 nan 0.000 0.438 534 T N 2.058 116.396 114.554 -0.360 0.000 2.881 534 T HA 0.641 4.991 4.350 0.000 0.000 0.291 534 T C -0.788 173.603 174.700 -0.515 0.000 0.990 534 T CA -0.366 61.575 62.100 -0.265 0.000 0.976 534 T CB 0.859 69.652 68.868 -0.126 0.000 0.970 534 T HN 0.127 nan 8.240 nan 0.000 0.438 535 F N 0.611 120.630 119.950 0.116 0.000 2.639 535 F HA 0.810 5.337 4.527 0.000 0.000 0.339 535 F C 0.677 176.507 175.800 0.050 0.000 1.071 535 F CA -0.914 57.145 58.000 0.099 0.000 0.994 535 F CB 2.196 41.276 39.000 0.135 0.000 1.341 535 F HN 0.294 nan 8.300 nan 0.000 0.498 536 T N 0.554 115.270 114.554 0.271 0.000 3.032 536 T HA 0.555 4.905 4.350 0.000 0.000 0.312 536 T C -1.938 172.857 174.700 0.157 0.000 1.078 536 T CA -0.651 61.504 62.100 0.091 0.000 1.028 536 T CB 1.222 70.132 68.868 0.069 0.000 1.091 536 T HN 0.528 nan 8.240 nan 0.000 0.457 537 Y N 0.066 120.408 120.300 0.069 0.000 2.625 537 Y HA 0.794 5.344 4.550 0.000 0.000 0.338 537 Y C -1.105 174.884 175.900 0.149 0.000 1.123 537 Y CA -1.538 56.616 58.100 0.089 0.000 1.046 537 Y CB 0.272 38.634 38.460 -0.162 0.000 1.299 537 Y HN 0.299 nan 8.280 nan 0.000 0.464 538 V N 2.823 123.061 119.914 0.541 0.000 2.508 538 V HA 0.484 4.604 4.120 0.000 0.000 0.281 538 V C 0.949 177.268 176.094 0.374 0.000 1.041 538 V CA 0.335 62.837 62.300 0.338 0.000 1.016 538 V CB 0.511 32.474 31.823 0.235 0.000 0.984 538 V HN 1.055 nan 8.190 nan 0.000 0.478 539 G N 3.117 112.023 108.800 0.176 0.000 2.539 539 G HA2 0.392 4.352 3.960 0.000 0.000 0.258 539 G HA3 0.392 4.352 3.960 0.000 0.000 0.258 539 G C -0.225 174.748 174.900 0.121 0.000 1.202 539 G CA -0.261 44.921 45.100 0.136 0.000 0.851 539 G HN 0.746 nan 8.290 nan 0.000 0.556 540 E N 0.167 120.410 120.200 0.073 0.000 2.373 540 E HA 0.079 4.429 4.350 0.000 0.000 0.263 540 E C 0.287 176.927 176.600 0.067 0.000 1.073 540 E CA -0.393 56.049 56.400 0.071 0.000 0.894 540 E CB 0.397 30.096 29.700 -0.002 0.000 1.008 540 E HN 0.397 nan 8.360 nan 0.000 0.420 541 N N 3.156 121.905 118.700 0.081 0.000 2.529 541 N HA 0.034 4.774 4.740 0.000 0.000 0.278 541 N C -0.052 175.509 175.510 0.086 0.000 1.146 541 N CA -0.416 52.678 53.050 0.072 0.000 0.980 541 N CB 1.055 39.580 38.487 0.063 0.000 1.124 541 N HN 0.510 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.851 119.800 0.086 0.000 2.315 542 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 542 Q CA 0.000 55.869 55.803 0.111 0.000 1.022 542 Q CB 0.000 28.805 28.738 0.111 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481