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 3dxb_1_G DATA FIRST_RESID 346 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLAGSA MESTVMVLRN MVDPKDIDDD LEGEVTEECG KFGAVNRVII DATA SEQUENCE YQEKQGEEED AEIIVKIFVE FSIASETHKA IQALNGRWFA GRKVVAEVYD DATA SEQUENCE QERFDNSDLS A 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 346 D HA 0.000 nan 4.640 nan 0.000 0.175 346 D C 0.000 176.294 176.300 -0.010 0.000 2.045 346 D CA 0.000 54.001 54.000 0.001 0.000 0.868 346 D CB 0.000 40.838 40.800 0.063 0.000 0.688 347 K N -0.545 119.837 120.400 -0.030 0.000 11.208 347 K HA -0.222 4.097 4.320 -0.001 0.000 0.528 347 K C 0.143 176.679 176.600 -0.106 0.000 0.393 347 K CA 1.895 58.149 56.287 -0.054 0.000 1.921 347 K CB -0.877 31.597 32.500 -0.044 0.000 0.787 347 K HN 0.281 nan 8.250 nan 0.000 1.252 348 I N 2.488 122.962 120.570 -0.160 0.000 2.496 348 I HA 0.132 4.301 4.170 -0.001 0.000 0.285 348 I C 0.619 176.471 176.117 -0.440 0.000 1.080 348 I CA 0.177 61.284 61.300 -0.322 0.000 1.404 348 I CB 0.188 37.925 38.000 -0.438 0.000 1.403 348 I HN 0.242 nan 8.210 nan 0.000 0.539 349 I N 6.299 126.656 120.570 -0.355 0.000 2.352 349 I HA 0.099 4.269 4.170 -0.001 0.000 0.290 349 I C 0.363 176.273 176.117 -0.344 0.000 1.036 349 I CA -0.313 60.821 61.300 -0.277 0.000 1.336 349 I CB 0.252 38.146 38.000 -0.177 0.000 1.407 349 I HN 0.389 nan 8.210 nan 0.000 0.497 350 H N 7.734 126.789 119.070 -0.025 0.000 2.640 350 H HA 0.386 4.941 4.556 -0.002 0.000 0.297 350 H C -0.261 175.085 175.328 0.029 0.000 1.073 350 H CA -0.450 55.607 56.048 0.015 0.000 1.305 350 H CB 0.833 30.614 29.762 0.033 0.000 1.404 350 H HN 0.391 nan 8.280 nan 0.000 0.459 351 L N 2.718 124.018 121.223 0.128 0.000 2.399 351 L HA 0.332 4.671 4.340 -0.001 0.000 0.266 351 L C 1.110 178.068 176.870 0.147 0.000 1.114 351 L CA -0.513 54.394 54.840 0.111 0.000 0.804 351 L CB 1.212 43.340 42.059 0.115 0.000 1.146 351 L HN 0.593 nan 8.230 nan 0.000 0.451 352 T N -4.133 110.505 114.554 0.140 0.000 2.888 352 T HA 0.277 4.627 4.350 -0.001 0.000 0.288 352 T C 0.366 175.161 174.700 0.159 0.000 1.063 352 T CA -0.795 61.381 62.100 0.127 0.000 1.010 352 T CB 1.757 70.680 68.868 0.091 0.000 1.214 352 T HN 0.432 nan 8.240 nan 0.000 0.533 353 D N 0.416 120.885 120.400 0.115 0.000 2.144 353 D HA -0.083 4.556 4.640 -0.001 0.000 0.199 353 D C 1.400 177.773 176.300 0.123 0.000 0.984 353 D CA 1.230 55.292 54.000 0.103 0.000 0.834 353 D CB -0.098 40.736 40.800 0.057 0.000 0.955 353 D HN 0.554 nan 8.370 nan 0.000 0.465 354 D N -0.355 120.104 120.400 0.099 0.000 2.149 354 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 354 D C 2.133 178.490 176.300 0.096 0.000 0.972 354 D CA 1.051 55.102 54.000 0.085 0.000 0.835 354 D CB -0.166 40.669 40.800 0.059 0.000 0.966 354 D HN 0.213 nan 8.370 nan 0.000 0.476 355 S N -0.563 115.199 115.700 0.102 0.000 2.501 355 S HA -0.044 4.425 4.470 -0.001 0.000 0.220 355 S C 1.914 176.559 174.600 0.074 0.000 0.997 355 S CA -0.296 57.947 58.200 0.070 0.000 0.919 355 S CB -0.574 62.655 63.200 0.047 0.000 0.778 355 S HN 0.151 nan 8.310 nan 0.000 0.523 356 F N 3.270 123.214 119.950 -0.010 0.000 2.087 356 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 356 F C 2.236 177.999 175.800 -0.062 0.000 1.100 356 F CA 2.200 60.175 58.000 -0.041 0.000 1.226 356 F CB -0.428 38.577 39.000 0.008 0.000 0.983 356 F HN 0.261 nan 8.300 nan 0.000 0.479 357 D N -0.776 119.721 120.400 0.162 0.000 2.092 357 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 357 D C 2.052 178.320 176.300 -0.053 0.000 0.994 357 D CA 2.116 56.161 54.000 0.075 0.000 0.828 357 D CB -0.127 40.740 40.800 0.112 0.000 0.963 357 D HN 0.302 nan 8.370 nan 0.000 0.450 358 T N 0.770 115.300 114.554 -0.040 0.000 2.708 358 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 358 T C 1.316 175.943 174.700 -0.121 0.000 1.037 358 T CA 1.339 63.403 62.100 -0.059 0.000 1.146 358 T CB -0.257 68.594 68.868 -0.028 0.000 0.865 358 T HN 0.112 nan 8.240 nan 0.000 0.435 359 D N 0.211 120.509 120.400 -0.170 0.000 2.183 359 D HA 0.004 4.643 4.640 -0.001 0.000 0.203 359 D C 2.052 178.149 176.300 -0.337 0.000 0.969 359 D CA 0.632 54.501 54.000 -0.219 0.000 0.842 359 D CB -0.051 40.625 40.800 -0.208 0.000 0.957 359 D HN 0.262 nan 8.370 nan 0.000 0.484 360 V N -0.203 119.391 119.914 -0.534 0.000 2.840 360 V HA 0.067 4.186 4.120 -0.001 0.000 0.234 360 V C 2.310 178.097 176.094 -0.511 0.000 1.159 360 V CA 0.200 62.063 62.300 -0.728 0.000 1.194 360 V CB -0.056 30.853 31.823 -1.524 0.000 0.971 360 V HN 0.059 nan 8.190 nan 0.000 0.494 361 L N -0.032 120.942 121.223 -0.414 0.000 2.156 361 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 361 L C 1.965 178.799 176.870 -0.060 0.000 1.095 361 L CA 1.075 55.825 54.840 -0.150 0.000 0.770 361 L CB -0.362 41.692 42.059 -0.009 0.000 0.914 361 L HN 0.255 nan 8.230 nan 0.000 0.439 362 K N 0.385 120.736 120.400 -0.082 0.000 2.387 362 K HA 0.303 4.623 4.320 -0.001 0.000 0.198 362 K C 0.527 177.095 176.600 -0.052 0.000 1.022 362 K CA -0.001 56.260 56.287 -0.043 0.000 1.128 362 K CB 0.378 32.859 32.500 -0.031 0.000 0.853 362 K HN 0.089 nan 8.250 nan 0.000 0.523 363 A N 1.497 124.267 122.820 -0.083 0.000 2.386 363 A HA 0.140 4.460 4.320 -0.001 0.000 0.248 363 A C -0.466 177.095 177.584 -0.038 0.000 1.082 363 A CA -0.127 51.865 52.037 -0.075 0.000 0.789 363 A CB 0.255 19.187 19.000 -0.114 0.000 1.025 363 A HN 0.046 nan 8.150 nan 0.000 0.490 364 D N -0.007 120.375 120.400 -0.031 0.000 2.392 364 D HA 0.543 5.183 4.640 -0.001 0.000 0.228 364 D C 0.299 176.590 176.300 -0.015 0.000 1.074 364 D CA 1.474 55.464 54.000 -0.016 0.000 0.838 364 D CB 0.771 41.562 40.800 -0.013 0.000 1.067 364 D HN 1.204 nan 8.370 nan 0.000 0.511 365 G N 1.684 110.481 108.800 -0.005 0.000 2.515 365 G HA2 0.370 4.330 3.960 -0.001 0.000 0.686 365 G HA3 0.370 4.330 3.960 -0.001 0.000 0.686 365 G C -0.513 174.390 174.900 0.004 0.000 1.274 365 G CA -0.530 44.570 45.100 -0.001 0.000 0.874 365 G HN 0.615 nan 8.290 nan 0.000 0.631 366 A N 0.719 123.545 122.820 0.011 0.000 2.440 366 A HA 0.632 4.951 4.320 -0.001 0.000 0.251 366 A C 0.439 178.031 177.584 0.014 0.000 1.089 366 A CA 0.016 52.066 52.037 0.022 0.000 0.779 366 A CB 0.080 19.088 19.000 0.013 0.000 1.022 366 A HN 1.187 nan 8.150 nan 0.000 0.492 367 I N 3.180 123.775 120.570 0.042 0.000 2.418 367 I HA 0.254 4.423 4.170 -0.001 0.000 0.287 367 I C -0.602 175.555 176.117 0.068 0.000 1.008 367 I CA -0.617 60.688 61.300 0.007 0.000 1.104 367 I CB 1.174 39.127 38.000 -0.078 0.000 1.264 367 I HN 0.570 nan 8.210 nan 0.000 0.438 368 L N 8.085 129.314 121.223 0.010 0.000 2.255 368 L HA 0.418 4.757 4.340 -0.001 0.000 0.289 368 L C -0.480 176.376 176.870 -0.022 0.000 1.046 368 L CA -0.153 54.704 54.840 0.028 0.000 0.816 368 L CB 1.108 43.162 42.059 -0.008 0.000 1.197 368 L HN 0.324 nan 8.230 nan 0.000 0.427 369 V N 4.532 124.460 119.914 0.024 0.000 2.364 369 V HA 0.259 4.378 4.120 -0.001 0.000 0.272 369 V C -0.358 175.633 176.094 -0.171 0.000 1.036 369 V CA -0.598 61.633 62.300 -0.116 0.000 0.880 369 V CB 1.281 33.042 31.823 -0.105 0.000 0.991 369 V HN 0.694 nan 8.190 nan 0.000 0.460 370 D N 4.571 124.853 120.400 -0.196 0.000 2.396 370 D HA 0.314 4.954 4.640 -0.001 0.000 0.225 370 D C -0.581 175.679 176.300 -0.067 0.000 1.121 370 D CA -0.251 53.687 54.000 -0.102 0.000 0.853 370 D CB 0.438 41.165 40.800 -0.121 0.000 1.043 370 D HN 0.306 nan 8.370 nan 0.000 0.500 371 F N 5.413 125.454 119.950 0.151 0.000 2.438 371 F HA 0.324 4.851 4.527 0.000 0.000 0.360 371 F C 0.381 176.291 175.800 0.184 0.000 1.118 371 F CA -0.484 57.611 58.000 0.160 0.000 1.164 371 F CB 0.384 39.432 39.000 0.080 0.000 1.131 371 F HN 0.325 nan 8.300 nan 0.000 0.527 372 W N 2.674 124.001 121.300 0.045 0.000 3.165 372 W HA 0.906 5.566 4.660 -0.001 0.000 0.351 372 W C -1.883 174.524 176.519 -0.186 0.000 1.164 372 W CA -1.879 55.412 57.345 -0.091 0.000 1.074 372 W CB 1.267 30.665 29.460 -0.104 0.000 1.499 372 W HN 0.583 nan 8.180 nan 0.000 0.600 373 A N 0.159 122.623 122.820 -0.593 0.000 2.604 373 A HA 0.386 4.705 4.320 -0.001 0.000 0.295 373 A C 0.427 177.506 177.584 -0.842 0.000 1.067 373 A CA -0.418 50.956 52.037 -1.105 0.000 0.683 373 A CB 1.629 19.815 19.000 -1.358 0.000 1.281 373 A HN 0.630 nan 8.150 nan 0.000 0.407 374 E N 0.868 120.621 120.200 -0.745 0.000 2.150 374 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 374 E C 1.151 177.721 176.600 -0.051 0.000 0.985 374 E CA 1.765 58.060 56.400 -0.175 0.000 0.814 374 E CB 0.015 29.676 29.700 -0.065 0.000 0.752 374 E HN 0.884 nan 8.360 nan 0.000 0.466 375 W N 0.104 121.412 121.300 0.014 0.000 3.256 375 W HA 0.200 4.859 4.660 -0.001 0.000 0.269 375 W C 0.643 177.191 176.519 0.048 0.000 1.310 375 W CA -0.612 56.749 57.345 0.027 0.000 1.673 375 W CB -0.909 28.550 29.460 -0.001 0.000 1.115 375 W HN -0.103 nan 8.180 nan 0.000 0.686 376 C N 3.834 122.966 119.300 -0.280 0.000 2.464 376 C HA 0.548 5.007 4.460 -0.001 0.000 0.370 376 C C 2.126 177.126 174.990 0.017 0.000 1.267 376 C CA 0.591 59.490 59.018 -0.197 0.000 1.781 376 C CB -0.006 27.420 27.740 -0.523 0.000 2.431 376 C HN 0.486 nan 8.230 nan 0.000 0.556 377 G N 6.901 115.759 108.800 0.098 0.000 2.484 377 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.215 377 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.215 377 G C -0.280 174.648 174.900 0.046 0.000 1.219 377 G CA 1.162 46.310 45.100 0.080 0.000 0.791 377 G HN 0.705 nan 8.290 nan 0.000 0.550 378 P HA -0.064 nan 4.420 nan 0.000 0.218 378 P C 1.758 179.063 177.300 0.007 0.000 1.148 378 P CA 1.056 64.168 63.100 0.019 0.000 0.822 378 P CB -0.303 31.410 31.700 0.021 0.000 0.784 379 C N 0.372 119.681 119.300 0.015 0.000 2.429 379 C HA -0.077 4.382 4.460 -0.001 0.000 0.277 379 C C 2.696 177.684 174.990 -0.004 0.000 1.262 379 C CA 0.881 59.914 59.018 0.026 0.000 1.733 379 C CB -1.447 26.355 27.740 0.104 0.000 2.010 379 C HN 0.293 nan 8.230 nan 0.000 0.483 380 K N 0.185 120.596 120.400 0.019 0.000 2.097 380 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 380 K C 2.163 178.750 176.600 -0.022 0.000 1.049 380 K CA 1.183 57.472 56.287 0.003 0.000 0.933 380 K CB -0.191 32.330 32.500 0.035 0.000 0.717 380 K HN 0.425 nan 8.250 nan 0.000 0.442 381 M N 0.629 120.222 119.600 -0.012 0.000 2.175 381 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 381 M C 2.285 178.564 176.300 -0.035 0.000 1.063 381 M CA 1.469 56.759 55.300 -0.017 0.000 1.119 381 M CB -0.499 32.097 32.600 -0.006 0.000 1.377 381 M HN 0.235 nan 8.290 nan 0.000 0.415 382 I N -3.066 117.475 120.570 -0.049 0.000 3.603 382 I HA 0.172 4.342 4.170 -0.001 0.000 0.297 382 I C 2.260 178.318 176.117 -0.097 0.000 1.269 382 I CA 0.497 61.757 61.300 -0.067 0.000 1.361 382 I CB -0.585 37.373 38.000 -0.069 0.000 1.063 382 I HN -0.012 nan 8.210 nan 0.000 0.448 383 A N 2.608 125.355 122.820 -0.120 0.000 1.883 383 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 383 A C 0.231 177.741 177.584 -0.125 0.000 1.186 383 A CA 1.841 53.776 52.037 -0.170 0.000 0.624 383 A CB -1.927 16.945 19.000 -0.213 0.000 0.822 383 A HN 0.416 nan 8.150 nan 0.000 0.444 384 P HA -0.047 nan 4.420 nan 0.000 0.219 384 P C 1.307 178.576 177.300 -0.051 0.000 1.150 384 P CA 0.720 63.784 63.100 -0.060 0.000 0.814 384 P CB -0.122 31.554 31.700 -0.041 0.000 0.787 385 I N -1.146 119.393 120.570 -0.052 0.000 2.226 385 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 385 I C 2.229 178.314 176.117 -0.053 0.000 1.100 385 I CA 1.315 62.589 61.300 -0.042 0.000 1.374 385 I CB -0.652 37.323 38.000 -0.042 0.000 1.057 385 I HN -0.120 nan 8.210 nan 0.000 0.413 386 L N 0.101 121.274 121.223 -0.083 0.000 2.141 386 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 386 L C 2.078 178.896 176.870 -0.087 0.000 1.094 386 L CA 1.001 55.781 54.840 -0.101 0.000 0.763 386 L CB -0.633 41.339 42.059 -0.144 0.000 0.908 386 L HN 0.259 nan 8.230 nan 0.000 0.437 387 D N 0.220 120.572 120.400 -0.080 0.000 2.117 387 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 387 D C 2.092 178.374 176.300 -0.030 0.000 0.987 387 D CA 1.219 55.183 54.000 -0.061 0.000 0.829 387 D CB 0.079 40.846 40.800 -0.056 0.000 0.961 387 D HN 0.395 nan 8.370 nan 0.000 0.460 388 E N -0.029 120.161 120.200 -0.017 0.000 2.107 388 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 388 E C 2.139 178.769 176.600 0.048 0.000 0.982 388 E CA 0.185 56.592 56.400 0.011 0.000 0.809 388 E CB 0.195 29.903 29.700 0.013 0.000 0.756 388 E HN 0.167 nan 8.360 nan 0.000 0.459 389 I N 1.235 121.828 120.570 0.038 0.000 2.226 389 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 389 I C 2.448 178.622 176.117 0.093 0.000 1.100 389 I CA 1.181 62.527 61.300 0.076 0.000 1.374 389 I CB -1.372 36.587 38.000 -0.068 0.000 1.057 389 I HN 0.045 nan 8.210 nan 0.000 0.413 390 A N 0.545 123.374 122.820 0.015 0.000 1.948 390 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 390 A C 1.963 179.567 177.584 0.032 0.000 1.177 390 A CA 2.168 54.208 52.037 0.005 0.000 0.636 390 A CB -0.575 18.400 19.000 -0.041 0.000 0.815 390 A HN 0.378 nan 8.150 nan 0.000 0.449 391 D N -0.488 119.933 120.400 0.035 0.000 2.085 391 D HA -0.062 4.577 4.640 -0.001 0.000 0.199 391 D C 1.981 178.303 176.300 0.037 0.000 0.981 391 D CA 1.490 55.505 54.000 0.026 0.000 0.834 391 D CB -0.528 40.280 40.800 0.013 0.000 0.992 391 D HN 0.614 nan 8.370 nan 0.000 0.457 392 E N -0.835 119.406 120.200 0.069 0.000 2.204 392 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 392 E C 0.995 177.549 176.600 -0.077 0.000 0.989 392 E CA 0.695 57.102 56.400 0.011 0.000 0.824 392 E CB 0.002 29.729 29.700 0.045 0.000 0.756 392 E HN 0.379 nan 8.360 nan 0.000 0.477 393 Y N 0.518 120.805 120.300 -0.021 0.000 2.507 393 Y HA 0.135 4.684 4.550 -0.001 0.000 0.254 393 Y C 0.605 176.490 175.900 -0.025 0.000 1.171 393 Y CA -0.293 57.794 58.100 -0.021 0.000 1.238 393 Y CB 0.326 38.775 38.460 -0.018 0.000 1.148 393 Y HN -0.076 nan 8.280 nan 0.000 0.525 394 Q N 0.644 120.491 119.800 0.079 0.000 2.262 394 Q HA 0.222 4.561 4.340 -0.001 0.000 0.298 394 Q C 1.033 177.040 176.000 0.011 0.000 1.083 394 Q CA 1.484 57.307 55.803 0.033 0.000 0.962 394 Q CB 0.189 28.933 28.738 0.010 0.000 1.104 394 Q HN 0.752 nan 8.270 nan 0.000 0.376 395 G N 3.736 112.543 108.800 0.012 0.000 2.307 395 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.210 395 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.210 395 G C 0.507 175.413 174.900 0.010 0.000 1.005 395 G CA 0.296 45.397 45.100 0.001 0.000 0.634 395 G HN 0.677 nan 8.290 nan 0.000 0.496 396 K N -0.922 119.499 120.400 0.035 0.000 2.521 396 K HA 0.703 5.022 4.320 -0.001 0.000 0.213 396 K C 0.015 176.660 176.600 0.074 0.000 1.223 396 K CA -0.165 56.151 56.287 0.049 0.000 1.013 396 K CB 1.152 33.683 32.500 0.051 0.000 1.017 396 K HN 0.637 nan 8.250 nan 0.000 0.591 397 L N 1.164 122.438 121.223 0.085 0.000 2.482 397 L HA 0.432 4.772 4.340 -0.001 0.000 0.263 397 L C -1.887 174.995 176.870 0.019 0.000 0.957 397 L CA 0.028 54.900 54.840 0.054 0.000 0.836 397 L CB 2.653 44.750 42.059 0.063 0.000 1.324 397 L HN 0.078 nan 8.230 nan 0.000 0.406 398 T N 3.557 118.100 114.554 -0.018 0.000 2.807 398 T HA 0.631 4.981 4.350 -0.001 0.000 0.279 398 T C -0.781 173.874 174.700 -0.076 0.000 0.993 398 T CA -0.410 61.660 62.100 -0.049 0.000 0.970 398 T CB 1.652 70.481 68.868 -0.064 0.000 0.950 398 T HN 0.350 nan 8.240 nan 0.000 0.441 399 V N 2.804 122.659 119.914 -0.099 0.000 2.407 399 V HA 0.754 4.873 4.120 -0.001 0.000 0.278 399 V C 0.263 176.250 176.094 -0.179 0.000 1.037 399 V CA -0.624 61.598 62.300 -0.130 0.000 0.900 399 V CB 0.946 32.688 31.823 -0.136 0.000 0.983 399 V HN 1.082 nan 8.190 nan 0.000 0.459 400 A N 5.431 128.139 122.820 -0.185 0.000 2.401 400 A HA 0.843 5.162 4.320 -0.001 0.000 0.310 400 A C -0.580 176.883 177.584 -0.202 0.000 1.075 400 A CA -0.855 51.052 52.037 -0.216 0.000 0.746 400 A CB 1.559 20.424 19.000 -0.225 0.000 1.277 400 A HN 0.723 nan 8.150 nan 0.000 0.425 401 K N 1.070 121.370 120.400 -0.167 0.000 2.426 401 K HA 0.543 4.863 4.320 -0.001 0.000 0.254 401 K C -1.923 174.761 176.600 0.140 0.000 0.936 401 K CA -0.586 55.668 56.287 -0.057 0.000 0.801 401 K CB 2.323 34.725 32.500 -0.164 0.000 1.139 401 K HN 0.528 nan 8.250 nan 0.000 0.424 402 L N 3.367 124.691 121.223 0.169 0.000 2.319 402 L HA 0.313 4.652 4.340 -0.001 0.000 0.281 402 L C -0.534 176.461 176.870 0.209 0.000 1.005 402 L CA -0.456 54.496 54.840 0.186 0.000 0.828 402 L CB 1.205 43.296 42.059 0.053 0.000 1.227 402 L HN 0.528 nan 8.230 nan 0.000 0.415 403 N N 4.830 123.540 118.700 0.016 0.000 2.442 403 N HA 0.080 4.819 4.740 -0.001 0.000 0.265 403 N C 1.061 176.460 175.510 -0.185 0.000 1.138 403 N CA -0.019 52.743 53.050 -0.479 0.000 0.956 403 N CB 1.015 39.160 38.487 -0.569 0.000 1.067 403 N HN 0.828 nan 8.380 nan 0.000 0.474 404 I N 0.193 120.662 120.570 -0.169 0.000 3.251 404 I HA 0.062 4.231 4.170 -0.001 0.000 0.277 404 I C 0.699 176.805 176.117 -0.017 0.000 1.268 404 I CA 0.408 61.699 61.300 -0.015 0.000 1.449 404 I CB 0.118 38.143 38.000 0.041 0.000 1.083 404 I HN 0.213 nan 8.210 nan 0.000 0.464 405 D N 1.562 121.925 120.400 -0.063 0.000 2.120 405 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 405 D C 2.197 178.485 176.300 -0.020 0.000 0.972 405 D CA 1.359 55.358 54.000 -0.002 0.000 0.837 405 D CB -0.093 40.726 40.800 0.031 0.000 0.989 405 D HN 0.522 nan 8.370 nan 0.000 0.469 406 Q N -0.058 119.706 119.800 -0.059 0.000 2.245 406 Q HA 0.010 4.349 4.340 -0.001 0.000 0.201 406 Q C -0.066 175.932 176.000 -0.003 0.000 0.955 406 Q CA 0.654 56.439 55.803 -0.030 0.000 0.870 406 Q CB 0.138 28.851 28.738 -0.041 0.000 0.945 406 Q HN 0.163 nan 8.270 nan 0.000 0.461 407 N N 0.762 119.463 118.700 0.002 0.000 2.716 407 N HA 0.124 4.863 4.740 -0.001 0.000 0.253 407 N C -2.406 173.123 175.510 0.033 0.000 1.170 407 N CA -1.013 52.055 53.050 0.030 0.000 0.807 407 N CB 1.589 40.111 38.487 0.059 0.000 1.183 407 N HN -0.027 nan 8.380 nan 0.000 0.524 408 P HA 0.116 nan 4.420 nan 0.000 0.255 408 P C 1.030 178.334 177.300 0.006 0.000 1.248 408 P CA 0.296 63.405 63.100 0.016 0.000 0.807 408 P CB 0.503 32.210 31.700 0.011 0.000 1.150 409 G N -0.117 108.687 108.800 0.008 0.000 2.459 409 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.213 409 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.213 409 G C 1.298 176.183 174.900 -0.025 0.000 1.155 409 G CA 0.759 45.855 45.100 -0.007 0.000 0.811 409 G HN 0.162 nan 8.290 nan 0.000 0.534 410 T N 1.604 116.142 114.554 -0.027 0.000 2.852 410 T HA 0.164 4.513 4.350 -0.001 0.000 0.256 410 T C 2.850 177.543 174.700 -0.012 0.000 1.038 410 T CA 1.151 63.207 62.100 -0.074 0.000 1.141 410 T CB -0.305 68.401 68.868 -0.271 0.000 0.869 410 T HN 0.289 nan 8.240 nan 0.000 0.439 411 A N 2.288 125.069 122.820 -0.064 0.000 1.940 411 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 411 A C 0.029 177.488 177.584 -0.207 0.000 1.176 411 A CA 1.310 53.125 52.037 -0.371 0.000 0.631 411 A CB -1.589 17.138 19.000 -0.455 0.000 0.814 411 A HN 0.380 nan 8.150 nan 0.000 0.446 412 P HA -0.147 nan 4.420 nan 0.000 0.220 412 P C 0.896 178.142 177.300 -0.089 0.000 1.148 412 P CA 1.470 64.518 63.100 -0.086 0.000 0.803 412 P CB -0.119 31.545 31.700 -0.060 0.000 0.782 413 K N -2.061 118.273 120.400 -0.110 0.000 2.487 413 K HA -0.009 4.311 4.320 -0.001 0.000 0.192 413 K C 0.454 176.829 176.600 -0.375 0.000 1.027 413 K CA 0.858 57.017 56.287 -0.213 0.000 1.054 413 K CB -0.441 31.913 32.500 -0.243 0.000 0.824 413 K HN 0.202 nan 8.250 nan 0.000 0.510 414 Y N 0.659 120.902 120.300 -0.094 0.000 2.531 414 Y HA 0.262 4.811 4.550 -0.002 0.000 0.249 414 Y C 1.090 176.933 175.900 -0.095 0.000 1.168 414 Y CA -0.129 57.935 58.100 -0.060 0.000 1.226 414 Y CB 1.199 39.640 38.460 -0.032 0.000 1.177 414 Y HN 0.288 nan 8.280 nan 0.000 0.527 415 G N 1.287 110.079 108.800 -0.013 0.000 2.249 415 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.273 415 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.273 415 G C -0.104 174.767 174.900 -0.049 0.000 1.036 415 G CA -0.043 45.039 45.100 -0.030 0.000 0.824 415 G HN 0.194 nan 8.290 nan 0.000 0.504 416 I N -0.435 120.066 120.570 -0.116 0.000 2.648 416 I HA 0.296 4.466 4.170 -0.001 0.000 0.284 416 I C 1.521 177.584 176.117 -0.091 0.000 1.153 416 I CA 0.468 61.671 61.300 -0.161 0.000 1.426 416 I CB 0.856 38.612 38.000 -0.406 0.000 1.381 416 I HN 0.349 nan 8.210 nan 0.000 0.571 417 R N 3.195 123.666 120.500 -0.047 0.000 2.580 417 R HA 0.363 4.702 4.340 -0.001 0.000 0.161 417 R C 0.652 176.960 176.300 0.014 0.000 1.659 417 R CA -0.024 56.068 56.100 -0.013 0.000 1.325 417 R CB -0.682 29.615 30.300 -0.004 0.000 1.254 417 R HN 0.712 nan 8.270 nan 0.000 0.474 418 G N 1.839 110.653 108.800 0.023 0.000 2.537 418 G HA2 0.508 4.467 3.960 -0.001 0.000 0.273 418 G HA3 0.508 4.467 3.960 -0.001 0.000 0.273 418 G C -0.206 174.724 174.900 0.050 0.000 1.189 418 G CA -0.511 44.619 45.100 0.049 0.000 0.881 418 G HN 0.332 nan 8.290 nan 0.000 0.535 419 I N -1.327 119.282 120.570 0.066 0.000 2.785 419 I HA 0.629 4.799 4.170 -0.001 0.000 0.302 419 I C -2.480 173.660 176.117 0.038 0.000 1.069 419 I CA -2.892 58.440 61.300 0.053 0.000 1.045 419 I CB 2.658 40.672 38.000 0.024 0.000 1.236 419 I HN 0.267 nan 8.210 nan 0.000 0.429 420 P HA 0.264 nan 4.420 nan 0.000 0.274 420 P C -0.749 176.593 177.300 0.069 0.000 1.231 420 P CA -0.000 63.142 63.100 0.070 0.000 0.790 420 P CB 1.187 32.914 31.700 0.046 0.000 0.951 421 T N 2.481 117.117 114.554 0.137 0.000 2.848 421 T HA 0.519 4.868 4.350 -0.001 0.000 0.285 421 T C -0.180 174.638 174.700 0.197 0.000 0.995 421 T CA -0.467 61.712 62.100 0.132 0.000 0.970 421 T CB 0.648 69.594 68.868 0.130 0.000 0.976 421 T HN 0.185 nan 8.240 nan 0.000 0.441 422 L N 3.637 124.905 121.223 0.074 0.000 2.307 422 L HA 0.611 4.951 4.340 -0.001 0.000 0.284 422 L C -0.495 176.440 176.870 0.108 0.000 1.023 422 L CA -0.946 53.931 54.840 0.062 0.000 0.810 422 L CB 1.074 43.091 42.059 -0.069 0.000 1.231 422 L HN 0.326 nan 8.230 nan 0.000 0.423 423 L N 4.091 125.419 121.223 0.175 0.000 2.317 423 L HA 0.458 4.797 4.340 -0.001 0.000 0.281 423 L C -0.576 176.355 176.870 0.102 0.000 1.024 423 L CA -0.796 54.105 54.840 0.102 0.000 0.810 423 L CB 2.172 44.274 42.059 0.072 0.000 1.240 423 L HN 0.417 nan 8.230 nan 0.000 0.427 424 L N 3.470 124.714 121.223 0.035 0.000 2.257 424 L HA 0.455 4.794 4.340 -0.001 0.000 0.290 424 L C -0.974 175.825 176.870 -0.119 0.000 1.044 424 L CA 0.290 55.149 54.840 0.032 0.000 0.810 424 L CB 0.426 42.501 42.059 0.026 0.000 1.193 424 L HN 0.194 nan 8.230 nan 0.000 0.425 425 F N 4.600 124.547 119.950 -0.005 0.000 2.415 425 F HA 0.507 5.033 4.527 -0.001 0.000 0.348 425 F C 0.293 176.081 175.800 -0.021 0.000 1.119 425 F CA -0.436 57.559 58.000 -0.008 0.000 1.069 425 F CB 1.280 40.256 39.000 -0.040 0.000 1.124 425 F HN 0.318 nan 8.300 nan 0.000 0.472 426 K N 3.214 123.695 120.400 0.135 0.000 2.413 426 K HA 0.268 4.587 4.320 -0.001 0.000 0.257 426 K C -0.560 176.098 176.600 0.096 0.000 0.946 426 K CA -0.904 55.433 56.287 0.082 0.000 0.823 426 K CB 1.179 33.696 32.500 0.028 0.000 1.109 426 K HN 0.528 nan 8.250 nan 0.000 0.427 427 N N 2.205 120.951 118.700 0.077 0.000 2.686 427 N HA -0.238 4.501 4.740 -0.001 0.000 0.261 427 N C 0.666 176.236 175.510 0.100 0.000 1.001 427 N CA 1.426 54.515 53.050 0.065 0.000 0.764 427 N CB -0.951 37.561 38.487 0.041 0.000 0.898 427 N HN 1.154 nan 8.380 nan 0.000 0.544 428 G N -0.891 108.000 108.800 0.151 0.000 2.220 428 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.269 428 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.269 428 G C -0.028 175.052 174.900 0.300 0.000 0.977 428 G CA 0.904 46.132 45.100 0.213 0.000 0.634 428 G HN 0.602 nan 8.290 nan 0.000 0.539 429 E N -0.283 120.052 120.200 0.224 0.000 2.231 429 E HA 0.484 4.834 4.350 -0.001 0.000 0.277 429 E C -0.000 176.618 176.600 0.030 0.000 0.999 429 E CA -0.797 55.687 56.400 0.140 0.000 0.827 429 E CB 2.090 31.829 29.700 0.065 0.000 1.101 429 E HN 0.056 nan 8.360 nan 0.000 0.393 430 V N 3.238 123.090 119.914 -0.102 0.000 2.387 430 V HA 0.051 4.171 4.120 -0.001 0.000 0.260 430 V C 0.876 176.865 176.094 -0.175 0.000 1.054 430 V CA 0.374 62.456 62.300 -0.364 0.000 0.967 430 V CB 0.541 32.190 31.823 -0.290 0.000 1.036 430 V HN 0.869 nan 8.190 nan 0.000 0.481 431 A N 4.490 127.206 122.820 -0.173 0.000 1.935 431 A HA 0.662 4.981 4.320 -0.001 0.000 0.214 431 A C 1.076 178.606 177.584 -0.089 0.000 1.178 431 A CA 1.064 53.039 52.037 -0.103 0.000 0.640 431 A CB 0.133 19.076 19.000 -0.096 0.000 0.825 431 A HN 1.191 nan 8.150 nan 0.000 0.447 432 A N -1.595 121.182 122.820 -0.071 0.000 2.605 432 A HA 0.607 4.926 4.320 -0.001 0.000 0.294 432 A C -0.402 177.283 177.584 0.169 0.000 1.062 432 A CA 0.161 52.224 52.037 0.044 0.000 0.682 432 A CB 0.428 19.391 19.000 -0.063 0.000 1.278 432 A HN 0.825 nan 8.150 nan 0.000 0.410 433 T N -1.003 113.684 114.554 0.221 0.000 2.893 433 T HA 0.799 5.148 4.350 -0.001 0.000 0.291 433 T C -0.797 173.938 174.700 0.059 0.000 1.028 433 T CA -0.740 61.441 62.100 0.134 0.000 0.995 433 T CB 1.840 70.746 68.868 0.065 0.000 1.051 433 T HN 0.885 nan 8.240 nan 0.000 0.470 434 K N 2.000 122.321 120.400 -0.132 0.000 2.601 434 K HA 0.572 4.891 4.320 -0.001 0.000 0.249 434 K C -1.653 174.853 176.600 -0.156 0.000 0.966 434 K CA -0.682 55.423 56.287 -0.303 0.000 0.827 434 K CB 1.574 33.584 32.500 -0.816 0.000 1.178 434 K HN 0.609 nan 8.250 nan 0.000 0.437 435 V N 4.015 123.872 119.914 -0.094 0.000 2.432 435 V HA 0.820 4.939 4.120 -0.001 0.000 0.275 435 V C 0.618 176.680 176.094 -0.053 0.000 1.043 435 V CA 0.595 62.867 62.300 -0.046 0.000 0.925 435 V CB 0.470 32.282 31.823 -0.018 0.000 0.985 435 V HN 1.003 nan 8.190 nan 0.000 0.466 436 G N 4.021 112.800 108.800 -0.035 0.000 2.712 436 G HA2 0.293 4.252 3.960 -0.001 0.000 0.683 436 G HA3 0.293 4.252 3.960 -0.001 0.000 0.683 436 G C -0.146 174.724 174.900 -0.049 0.000 1.320 436 G CA -0.344 44.739 45.100 -0.028 0.000 0.847 436 G HN 1.437 nan 8.290 nan 0.000 0.553 437 A N -0.272 122.528 122.820 -0.033 0.000 2.346 437 A HA 0.933 5.253 4.320 -0.001 0.000 0.252 437 A C 0.677 178.230 177.584 -0.053 0.000 1.089 437 A CA 0.876 52.889 52.037 -0.041 0.000 0.797 437 A CB 0.329 19.316 19.000 -0.021 0.000 1.047 437 A HN 2.414 nan 8.150 nan 0.000 0.494 438 L N -1.592 119.598 121.223 -0.056 0.000 2.710 438 L HA 0.666 5.005 4.340 -0.001 0.000 0.260 438 L C -0.183 176.664 176.870 -0.038 0.000 0.993 438 L CA -0.575 54.235 54.840 -0.051 0.000 0.877 438 L CB 1.354 43.365 42.059 -0.080 0.000 1.461 438 L HN 0.858 nan 8.230 nan 0.000 0.413 439 S N 0.240 115.927 115.700 -0.022 0.000 2.596 439 S HA 0.170 4.639 4.470 -0.001 0.000 0.260 439 S C 0.805 175.399 174.600 -0.009 0.000 1.336 439 S CA 0.184 58.377 58.200 -0.012 0.000 0.993 439 S CB 1.203 64.402 63.200 -0.002 0.000 0.923 439 S HN 0.953 nan 8.310 nan 0.000 0.567 440 K N 0.814 121.213 120.400 -0.002 0.000 2.097 440 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 440 K C 2.080 178.697 176.600 0.027 0.000 1.049 440 K CA 1.334 57.627 56.287 0.009 0.000 0.933 440 K CB -1.119 31.389 32.500 0.014 0.000 0.717 440 K HN 0.841 nan 8.250 nan 0.000 0.442 441 G N 0.447 109.262 108.800 0.026 0.000 2.422 441 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 441 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 441 G C 1.258 176.184 174.900 0.042 0.000 1.140 441 G CA 0.342 45.464 45.100 0.037 0.000 0.775 441 G HN 0.372 nan 8.290 nan 0.000 0.545 442 Q N -0.874 118.944 119.800 0.030 0.000 2.137 442 Q HA 0.090 4.429 4.340 -0.001 0.000 0.198 442 Q C 2.398 178.432 176.000 0.057 0.000 0.960 442 Q CA 0.568 56.392 55.803 0.035 0.000 0.847 442 Q CB -0.144 28.599 28.738 0.008 0.000 0.915 442 Q HN 0.396 nan 8.270 nan 0.000 0.448 443 L N 1.152 122.392 121.223 0.029 0.000 2.056 443 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 443 L C 1.752 178.664 176.870 0.069 0.000 1.078 443 L CA 1.815 56.676 54.840 0.034 0.000 0.749 443 L CB -0.196 41.844 42.059 -0.032 0.000 0.901 443 L HN -0.037 nan 8.230 nan 0.000 0.433 444 K N -0.459 119.978 120.400 0.061 0.000 2.063 444 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 444 K C 2.008 178.682 176.600 0.124 0.000 1.048 444 K CA 1.917 58.271 56.287 0.112 0.000 0.928 444 K CB -0.161 32.443 32.500 0.174 0.000 0.713 444 K HN 0.442 nan 8.250 nan 0.000 0.442 445 E N -0.071 120.194 120.200 0.108 0.000 2.072 445 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 445 E C 1.850 178.505 176.600 0.092 0.000 0.985 445 E CA 0.942 57.397 56.400 0.091 0.000 0.801 445 E CB -0.140 29.607 29.700 0.077 0.000 0.750 445 E HN 0.263 nan 8.360 nan 0.000 0.452 446 F N 1.471 121.409 119.950 -0.020 0.000 2.126 446 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 446 F C 1.885 177.658 175.800 -0.046 0.000 1.096 446 F CA 1.295 59.275 58.000 -0.034 0.000 1.255 446 F CB -0.011 38.962 39.000 -0.045 0.000 0.997 446 F HN -0.088 nan 8.300 nan 0.000 0.479 447 L N -0.148 121.030 121.223 -0.076 0.000 2.072 447 L HA -0.162 4.177 4.340 -0.001 0.000 0.205 447 L C 2.137 178.941 176.870 -0.110 0.000 1.079 447 L CA 1.155 55.874 54.840 -0.202 0.000 0.752 447 L CB -0.845 41.038 42.059 -0.294 0.000 0.906 447 L HN 0.037 nan 8.230 nan 0.000 0.436 448 D N 0.611 121.017 120.400 0.011 0.000 2.104 448 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 448 D C 2.209 178.487 176.300 -0.037 0.000 0.994 448 D CA 1.679 55.706 54.000 0.044 0.000 0.830 448 D CB -0.117 40.725 40.800 0.070 0.000 0.959 448 D HN 0.304 nan 8.370 nan 0.000 0.452 449 A N 0.272 123.042 122.820 -0.083 0.000 2.066 449 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 449 A C 1.836 179.323 177.584 -0.161 0.000 1.157 449 A CA 1.056 53.032 52.037 -0.103 0.000 0.670 449 A CB -0.104 18.844 19.000 -0.087 0.000 0.804 449 A HN 0.142 nan 8.150 nan 0.000 0.453 450 N N -0.883 117.660 118.700 -0.261 0.000 2.348 450 N HA 0.159 4.898 4.740 -0.001 0.000 0.183 450 N C 1.432 176.827 175.510 -0.192 0.000 1.094 450 N CA 0.248 53.120 53.050 -0.296 0.000 0.885 450 N CB 0.138 38.283 38.487 -0.570 0.000 1.065 450 N HN 0.393 nan 8.380 nan 0.000 0.472 451 L N 0.960 122.099 121.223 -0.141 0.000 2.156 451 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 451 L C 2.424 179.268 176.870 -0.044 0.000 1.095 451 L CA 0.772 55.572 54.840 -0.067 0.000 0.770 451 L CB -0.243 41.811 42.059 -0.007 0.000 0.914 451 L HN 0.071 nan 8.230 nan 0.000 0.439 452 A N -0.582 122.209 122.820 -0.047 0.000 1.898 452 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 452 A C 2.077 179.637 177.584 -0.039 0.000 1.181 452 A CA 1.640 53.656 52.037 -0.036 0.000 0.620 452 A CB -0.689 18.290 19.000 -0.034 0.000 0.819 452 A HN 0.513 nan 8.150 nan 0.000 0.442 453 G N -1.730 107.037 108.800 -0.056 0.000 2.299 453 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.237 453 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.237 453 G C 0.456 175.327 174.900 -0.049 0.000 1.027 453 G CA 0.998 46.067 45.100 -0.053 0.000 0.619 453 G HN 1.993 nan 8.290 nan 0.000 0.513 454 S N -1.309 114.366 115.700 -0.042 0.000 2.570 454 S HA 0.817 5.286 4.470 -0.001 0.000 0.270 454 S C 0.686 175.266 174.600 -0.034 0.000 1.149 454 S CA 0.300 58.477 58.200 -0.039 0.000 0.837 454 S CB 1.540 64.722 63.200 -0.031 0.000 1.124 454 S HN 1.686 nan 8.310 nan 0.000 0.465 455 A N 0.940 123.742 122.820 -0.031 0.000 2.119 455 A HA 0.479 4.798 4.320 -0.001 0.000 0.216 455 A C 0.641 178.215 177.584 -0.017 0.000 1.152 455 A CA 0.716 52.739 52.037 -0.023 0.000 0.708 455 A CB -0.405 18.582 19.000 -0.020 0.000 0.805 455 A HN 0.890 nan 8.150 nan 0.000 0.460 456 M N -0.175 119.416 119.600 -0.016 0.000 2.365 456 M HA 0.251 4.730 4.480 -0.001 0.000 0.288 456 M C -1.867 174.430 176.300 -0.005 0.000 1.152 456 M CA -0.563 54.731 55.300 -0.009 0.000 0.948 456 M CB 1.563 34.163 32.600 -0.001 0.000 1.729 456 M HN -0.010 nan 8.290 nan 0.000 0.487 457 E N 2.433 122.631 120.200 -0.004 0.000 2.299 457 E HA 0.142 4.492 4.350 -0.001 0.000 0.272 457 E C -0.581 176.030 176.600 0.018 0.000 1.043 457 E CA 0.111 56.514 56.400 0.006 0.000 0.895 457 E CB 1.387 31.083 29.700 -0.006 0.000 1.011 457 E HN 0.571 nan 8.360 nan 0.000 0.432 458 S N 1.536 117.253 115.700 0.029 0.000 2.601 458 S HA 0.108 4.577 4.470 -0.001 0.000 0.271 458 S C 1.387 176.019 174.600 0.052 0.000 1.305 458 S CA -0.177 58.047 58.200 0.041 0.000 1.022 458 S CB 0.707 63.937 63.200 0.050 0.000 0.940 458 S HN 0.558 nan 8.310 nan 0.000 0.525 459 T N 0.991 115.581 114.554 0.060 0.000 3.055 459 T HA 0.106 4.455 4.350 -0.001 0.000 0.265 459 T C 0.500 175.260 174.700 0.101 0.000 1.111 459 T CA 0.213 62.371 62.100 0.097 0.000 1.118 459 T CB -0.318 68.609 68.868 0.098 0.000 0.909 459 T HN 0.309 nan 8.240 nan 0.000 0.501 460 V N 2.794 122.710 119.914 0.004 0.000 2.461 460 V HA 0.460 4.579 4.120 -0.001 0.000 0.275 460 V C 0.008 176.127 176.094 0.041 0.000 1.047 460 V CA -0.762 61.474 62.300 -0.105 0.000 0.955 460 V CB 1.047 32.679 31.823 -0.319 0.000 0.988 460 V HN 0.551 nan 8.190 nan 0.000 0.471 461 M N 5.927 125.561 119.600 0.057 0.000 2.336 461 M HA 0.684 5.163 4.480 -0.001 0.000 0.342 461 M C -1.340 174.938 176.300 -0.036 0.000 1.128 461 M CA -0.465 54.868 55.300 0.055 0.000 1.016 461 M CB 1.879 34.551 32.600 0.120 0.000 1.665 461 M HN 0.517 nan 8.290 nan 0.000 0.445 462 V N 6.768 126.631 119.914 -0.086 0.000 2.459 462 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 462 V C -1.008 174.944 176.094 -0.237 0.000 1.029 462 V CA -0.673 61.437 62.300 -0.318 0.000 0.874 462 V CB 1.788 33.341 31.823 -0.449 0.000 0.985 462 V HN 0.895 nan 8.190 nan 0.000 0.438 463 L N 8.047 129.101 121.223 -0.282 0.000 2.276 463 L HA 0.611 4.950 4.340 -0.001 0.000 0.286 463 L C 0.177 176.917 176.870 -0.217 0.000 1.024 463 L CA -0.353 54.359 54.840 -0.212 0.000 0.826 463 L CB 1.088 43.025 42.059 -0.203 0.000 1.211 463 L HN 0.572 nan 8.230 nan 0.000 0.422 464 R N 2.291 122.691 120.500 -0.167 0.000 2.474 464 R HA 0.351 4.690 4.340 -0.001 0.000 0.295 464 R C 0.487 176.719 176.300 -0.113 0.000 0.980 464 R CA -0.798 55.222 56.100 -0.132 0.000 0.934 464 R CB 0.869 31.110 30.300 -0.097 0.000 1.101 464 R HN 0.598 nan 8.270 nan 0.000 0.469 465 N N 0.728 119.374 118.700 -0.091 0.000 2.936 465 N HA -0.233 4.506 4.740 -0.001 0.000 0.236 465 N C 0.456 175.923 175.510 -0.072 0.000 0.930 465 N CA 1.415 54.420 53.050 -0.075 0.000 0.966 465 N CB -0.702 37.734 38.487 -0.084 0.000 1.090 465 N HN 0.829 nan 8.380 nan 0.000 0.592 466 M N -0.750 118.790 119.600 -0.101 0.000 2.296 466 M HA 0.077 4.557 4.480 -0.001 0.000 0.265 466 M C -0.110 176.155 176.300 -0.059 0.000 1.064 466 M CA 1.134 56.363 55.300 -0.118 0.000 1.109 466 M CB 0.254 32.708 32.600 -0.243 0.000 1.396 466 M HN 0.043 nan 8.290 nan 0.000 0.430 467 V N -0.186 119.699 119.914 -0.049 0.000 3.048 467 V HA 0.229 4.348 4.120 -0.001 0.000 0.303 467 V C -1.703 174.382 176.094 -0.014 0.000 1.214 467 V CA -1.057 61.231 62.300 -0.021 0.000 0.984 467 V CB 2.364 34.166 31.823 -0.035 0.000 1.054 467 V HN 0.096 nan 8.190 nan 0.000 0.430 468 D N 3.768 124.168 120.400 0.001 0.000 2.225 468 D HA 0.479 5.118 4.640 -0.001 0.000 0.249 468 D C -1.712 174.583 176.300 -0.007 0.000 1.052 468 D CA -1.645 52.354 54.000 -0.001 0.000 0.909 468 D CB 2.414 43.220 40.800 0.010 0.000 1.186 468 D HN 0.204 nan 8.370 nan 0.000 0.431 469 P HA -0.201 nan 4.420 nan 0.000 0.217 469 P C 0.986 178.279 177.300 -0.011 0.000 1.151 469 P CA 2.127 65.216 63.100 -0.019 0.000 0.849 469 P CB 0.063 31.747 31.700 -0.026 0.000 0.787 470 K N -0.208 120.189 120.400 -0.004 0.000 2.211 470 K HA -0.149 4.171 4.320 -0.001 0.000 0.203 470 K C 1.607 178.210 176.600 0.005 0.000 1.050 470 K CA 1.855 58.142 56.287 0.001 0.000 0.945 470 K CB -1.685 30.818 32.500 0.004 0.000 0.732 470 K HN 0.184 nan 8.250 nan 0.000 0.451 471 D N 0.090 120.494 120.400 0.007 0.000 2.264 471 D HA 0.041 4.681 4.640 -0.001 0.000 0.208 471 D C 0.497 176.802 176.300 0.009 0.000 0.966 471 D CA 0.192 54.200 54.000 0.013 0.000 0.864 471 D CB -0.309 40.502 40.800 0.018 0.000 0.933 471 D HN 0.565 nan 8.370 nan 0.000 0.499 472 I N 2.322 122.893 120.570 0.002 0.000 2.668 472 I HA -0.040 4.129 4.170 -0.001 0.000 0.285 472 I C 0.396 176.515 176.117 0.003 0.000 1.168 472 I CA 0.132 61.432 61.300 0.000 0.000 1.424 472 I CB 0.247 38.244 38.000 -0.005 0.000 1.377 472 I HN -0.026 nan 8.210 nan 0.000 0.560 473 D N 3.259 123.663 120.400 0.006 0.000 2.714 473 D HA 0.224 4.863 4.640 -0.001 0.000 0.278 473 D C 0.050 176.354 176.300 0.007 0.000 1.102 473 D CA -0.629 53.375 54.000 0.007 0.000 1.108 473 D CB 0.590 41.396 40.800 0.009 0.000 1.444 473 D HN 0.235 nan 8.370 nan 0.000 0.568 474 D N -0.781 119.623 120.400 0.007 0.000 2.310 474 D HA -0.068 4.572 4.640 -0.001 0.000 0.212 474 D C 0.558 176.863 176.300 0.007 0.000 0.965 474 D CA 0.793 54.797 54.000 0.006 0.000 0.879 474 D CB -0.003 40.801 40.800 0.006 0.000 0.921 474 D HN 0.350 nan 8.370 nan 0.000 0.510 475 D N -0.088 120.317 120.400 0.009 0.000 2.289 475 D HA -0.042 4.598 4.640 -0.001 0.000 0.207 475 D C 2.091 178.397 176.300 0.010 0.000 0.966 475 D CA -0.057 53.949 54.000 0.011 0.000 0.868 475 D CB 0.082 40.890 40.800 0.014 0.000 0.943 475 D HN 0.134 nan 8.370 nan 0.000 0.514 476 L N 1.575 122.803 121.223 0.008 0.000 1.989 476 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 476 L C 2.133 179.002 176.870 -0.001 0.000 1.071 476 L CA 1.887 56.729 54.840 0.004 0.000 0.749 476 L CB -0.500 41.559 42.059 -0.001 0.000 0.890 476 L HN -0.044 nan 8.230 nan 0.000 0.431 477 E N -1.075 119.126 120.200 0.002 0.000 2.085 477 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 477 E C 2.046 178.645 176.600 -0.002 0.000 0.994 477 E CA 1.238 57.639 56.400 0.002 0.000 0.801 477 E CB -0.484 29.221 29.700 0.009 0.000 0.743 477 E HN 0.638 nan 8.360 nan 0.000 0.453 478 G N 0.340 109.141 108.800 0.001 0.000 2.408 478 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 478 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 478 G C 1.275 176.178 174.900 0.005 0.000 1.150 478 G CA 0.749 45.850 45.100 0.001 0.000 0.776 478 G HN 0.303 nan 8.290 nan 0.000 0.542 479 E N -0.109 120.097 120.200 0.010 0.000 2.077 479 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 479 E C 2.707 179.318 176.600 0.019 0.000 0.989 479 E CA 0.886 57.298 56.400 0.020 0.000 0.800 479 E CB -0.072 29.646 29.700 0.029 0.000 0.746 479 E HN 0.293 nan 8.360 nan 0.000 0.452 480 V N 0.968 120.882 119.914 0.000 0.000 2.307 480 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 480 V C 2.269 178.363 176.094 -0.000 0.000 1.045 480 V CA 2.111 64.405 62.300 -0.010 0.000 1.024 480 V CB -0.699 31.101 31.823 -0.038 0.000 0.651 480 V HN 0.337 nan 8.190 nan 0.000 0.449 481 T N -0.301 114.244 114.554 -0.015 0.000 2.699 481 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 481 T C 1.829 176.523 174.700 -0.010 0.000 1.036 481 T CA 1.563 63.645 62.100 -0.029 0.000 1.147 481 T CB -0.236 68.614 68.868 -0.029 0.000 0.862 481 T HN 0.451 nan 8.240 nan 0.000 0.446 482 E N 0.921 121.121 120.200 0.001 0.000 2.216 482 E HA -0.010 4.339 4.350 -0.001 0.000 0.192 482 E C 2.198 178.796 176.600 -0.003 0.000 0.988 482 E CA 0.647 57.047 56.400 -0.001 0.000 0.834 482 E CB -0.136 29.566 29.700 0.003 0.000 0.772 482 E HN 0.628 nan 8.360 nan 0.000 0.479 483 E N -0.021 120.195 120.200 0.027 0.000 2.046 483 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 483 E C 1.993 178.614 176.600 0.034 0.000 0.982 483 E CA 1.057 57.486 56.400 0.049 0.000 0.800 483 E CB -0.025 29.754 29.700 0.131 0.000 0.756 483 E HN 0.170 nan 8.360 nan 0.000 0.449 484 C N 0.588 119.972 119.300 0.140 0.000 2.481 484 C HA 0.054 4.513 4.460 -0.001 0.000 0.275 484 C C 2.509 177.657 174.990 0.264 0.000 1.419 484 C CA 0.436 59.665 59.018 0.351 0.000 1.773 484 C CB -1.110 26.822 27.740 0.319 0.000 1.862 484 C HN 0.564 nan 8.230 nan 0.000 0.530 485 G N 0.724 109.562 108.800 0.063 0.000 2.498 485 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.219 485 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.219 485 G C 1.667 176.542 174.900 -0.042 0.000 1.119 485 G CA 0.433 45.559 45.100 0.044 0.000 0.766 485 G HN 0.610 nan 8.290 nan 0.000 0.552 486 K N -0.564 119.674 120.400 -0.270 0.000 2.288 486 K HA 0.069 4.388 4.320 -0.001 0.000 0.201 486 K C 1.311 177.641 176.600 -0.449 0.000 1.048 486 K CA 0.642 56.652 56.287 -0.462 0.000 0.956 486 K CB -0.068 31.986 32.500 -0.744 0.000 0.746 486 K HN 0.438 nan 8.250 nan 0.000 0.461 487 F N -0.476 119.535 119.950 0.102 0.000 2.721 487 F HA 0.309 4.835 4.527 -0.001 0.000 0.301 487 F C 1.029 176.819 175.800 -0.016 0.000 1.096 487 F CA -0.218 57.784 58.000 0.004 0.000 1.308 487 F CB 0.879 39.824 39.000 -0.092 0.000 1.086 487 F HN -0.025 nan 8.300 nan 0.000 0.587 488 G N -0.291 108.660 108.800 0.253 0.000 2.341 488 G HA2 0.447 4.406 3.960 -0.001 0.000 0.293 488 G HA3 0.447 4.406 3.960 -0.001 0.000 0.293 488 G C -1.681 173.424 174.900 0.342 0.000 1.298 488 G CA -0.588 44.666 45.100 0.256 0.000 0.868 488 G HN 0.212 nan 8.290 nan 0.000 0.540 489 A N -0.445 122.540 122.820 0.275 0.000 2.404 489 A HA 0.597 4.917 4.320 -0.001 0.000 0.273 489 A C 0.307 177.980 177.584 0.149 0.000 1.144 489 A CA -0.148 51.993 52.037 0.173 0.000 0.806 489 A CB 0.421 19.489 19.000 0.113 0.000 1.080 489 A HN 1.552 nan 8.150 nan 0.000 0.509 490 V N 4.512 124.418 119.914 -0.013 0.000 2.406 490 V HA 0.098 4.217 4.120 -0.001 0.000 0.272 490 V C 0.702 176.723 176.094 -0.123 0.000 1.043 490 V CA -0.420 61.740 62.300 -0.233 0.000 0.915 490 V CB 0.789 32.447 31.823 -0.274 0.000 0.988 490 V HN 0.980 nan 8.190 nan 0.000 0.466 491 N N 3.243 121.871 118.700 -0.121 0.000 2.148 491 N HA 0.101 4.840 4.740 -0.001 0.000 0.186 491 N C 0.722 176.217 175.510 -0.025 0.000 1.031 491 N CA 1.029 54.057 53.050 -0.036 0.000 0.848 491 N CB 0.108 38.600 38.487 0.007 0.000 1.005 491 N HN 0.532 nan 8.380 nan 0.000 0.427 492 R N -0.357 120.120 120.500 -0.038 0.000 2.643 492 R HA 0.466 4.805 4.340 -0.001 0.000 0.269 492 R C -1.746 174.550 176.300 -0.007 0.000 1.037 492 R CA -0.528 55.580 56.100 0.013 0.000 0.894 492 R CB 2.432 32.796 30.300 0.106 0.000 1.238 492 R HN -0.189 nan 8.270 nan 0.000 0.459 493 V N 4.465 124.389 119.914 0.016 0.000 2.487 493 V HA 0.548 4.668 4.120 -0.001 0.000 0.298 493 V C -0.211 175.938 176.094 0.092 0.000 1.028 493 V CA -0.637 61.682 62.300 0.032 0.000 0.860 493 V CB 2.017 33.833 31.823 -0.010 0.000 0.991 493 V HN 0.551 nan 8.190 nan 0.000 0.427 494 I N 5.579 126.252 120.570 0.172 0.000 2.410 494 I HA 0.418 4.587 4.170 -0.001 0.000 0.286 494 I C -0.687 175.573 176.117 0.238 0.000 1.009 494 I CA -0.614 60.807 61.300 0.201 0.000 1.111 494 I CB 1.832 39.961 38.000 0.214 0.000 1.262 494 I HN 0.354 nan 8.210 nan 0.000 0.443 495 I N 6.864 127.529 120.570 0.160 0.000 2.294 495 I HA 0.110 4.279 4.170 -0.001 0.000 0.295 495 I C -0.464 175.776 176.117 0.204 0.000 1.098 495 I CA -0.273 61.109 61.300 0.138 0.000 1.277 495 I CB -0.433 37.604 38.000 0.062 0.000 1.434 495 I HN 0.450 nan 8.210 nan 0.000 0.498 496 Y N 6.523 126.896 120.300 0.122 0.000 2.331 496 Y HA 0.369 4.918 4.550 -0.002 0.000 0.338 496 Y C -0.008 175.937 175.900 0.075 0.000 0.992 496 Y CA -0.535 57.644 58.100 0.132 0.000 1.121 496 Y CB 1.103 39.745 38.460 0.304 0.000 1.184 496 Y HN 0.508 nan 8.280 nan 0.000 0.469 497 Q N 5.039 124.552 119.800 -0.478 0.000 2.290 497 Q HA 0.301 4.641 4.340 -0.001 0.000 0.259 497 Q C -1.097 174.500 176.000 -0.671 0.000 0.941 497 Q CA -0.669 54.886 55.803 -0.414 0.000 0.912 497 Q CB 2.004 30.607 28.738 -0.225 0.000 1.244 497 Q HN 0.670 nan 8.270 nan 0.000 0.441 498 E N 2.542 122.514 120.200 -0.379 0.000 2.224 498 E HA 0.222 4.572 4.350 -0.001 0.000 0.265 498 E C -1.394 175.150 176.600 -0.092 0.000 0.878 498 E CA -0.595 55.662 56.400 -0.239 0.000 0.759 498 E CB 1.487 31.174 29.700 -0.021 0.000 1.164 498 E HN 0.293 nan 8.360 nan 0.000 0.414 499 K N 3.145 123.508 120.400 -0.061 0.000 2.234 499 K HA 0.139 4.458 4.320 -0.001 0.000 0.282 499 K C -0.543 176.059 176.600 0.004 0.000 1.039 499 K CA -0.384 55.887 56.287 -0.027 0.000 0.928 499 K CB 0.780 33.266 32.500 -0.024 0.000 1.039 499 K HN 0.437 nan 8.250 nan 0.000 0.470 500 Q N 2.681 122.485 119.800 0.007 0.000 2.771 500 Q HA 0.278 4.617 4.340 -0.001 0.000 0.239 500 Q C -0.060 175.949 176.000 0.016 0.000 1.231 500 Q CA -0.335 55.479 55.803 0.018 0.000 1.056 500 Q CB 1.001 29.749 28.738 0.017 0.000 1.284 500 Q HN 0.933 nan 8.270 nan 0.000 0.558 501 G N 1.152 109.963 108.800 0.018 0.000 2.406 501 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.680 501 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.680 501 G C -0.150 174.757 174.900 0.012 0.000 1.338 501 G CA -0.728 44.381 45.100 0.016 0.000 0.941 501 G HN 0.330 nan 8.290 nan 0.000 0.633 502 E N -0.077 120.130 120.200 0.011 0.000 2.435 502 E HA 0.210 4.559 4.350 -0.001 0.000 0.195 502 E C 0.625 177.229 176.600 0.006 0.000 1.029 502 E CA 0.746 57.151 56.400 0.009 0.000 0.865 502 E CB 0.094 29.800 29.700 0.010 0.000 0.833 502 E HN 0.641 nan 8.360 nan 0.000 0.510 503 E N 1.562 121.765 120.200 0.006 0.000 2.413 503 E HA -0.041 4.308 4.350 -0.001 0.000 0.263 503 E C 0.622 177.223 176.600 0.002 0.000 1.015 503 E CA 0.077 56.480 56.400 0.004 0.000 0.916 503 E CB 0.547 30.249 29.700 0.004 0.000 0.947 503 E HN 0.137 nan 8.360 nan 0.000 0.440 504 E N 1.515 121.715 120.200 0.001 0.000 2.265 504 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 504 E C 0.132 176.731 176.600 -0.002 0.000 0.996 504 E CA 1.366 57.765 56.400 -0.001 0.000 0.832 504 E CB 0.194 29.894 29.700 -0.001 0.000 0.756 504 E HN 0.630 nan 8.360 nan 0.000 0.491 505 D N -0.894 119.505 120.400 -0.001 0.000 2.395 505 D HA 0.175 4.814 4.640 -0.001 0.000 0.213 505 D C 0.031 176.330 176.300 -0.001 0.000 1.110 505 D CA -0.157 53.843 54.000 -0.001 0.000 0.835 505 D CB 0.443 41.243 40.800 0.001 0.000 0.965 505 D HN 0.122 nan 8.370 nan 0.000 0.505 506 A N 1.414 124.233 122.820 -0.001 0.000 2.531 506 A HA 0.230 4.549 4.320 -0.001 0.000 0.236 506 A C 0.630 178.212 177.584 -0.003 0.000 1.062 506 A CA -0.375 51.662 52.037 0.000 0.000 0.760 506 A CB -0.073 18.929 19.000 0.002 0.000 0.995 506 A HN 0.487 nan 8.150 nan 0.000 0.501 507 E N 1.661 121.860 120.200 -0.002 0.000 2.392 507 E HA 0.377 4.726 4.350 -0.001 0.000 0.264 507 E C -0.916 175.677 176.600 -0.012 0.000 1.024 507 E CA -0.152 56.245 56.400 -0.005 0.000 0.903 507 E CB 0.412 30.112 29.700 -0.001 0.000 0.963 507 E HN 0.451 nan 8.360 nan 0.000 0.432 508 I N 3.973 124.531 120.570 -0.020 0.000 2.339 508 I HA 0.282 4.451 4.170 -0.001 0.000 0.290 508 I C 0.154 176.251 176.117 -0.034 0.000 0.994 508 I CA -0.911 60.367 61.300 -0.036 0.000 1.191 508 I CB 0.657 38.629 38.000 -0.048 0.000 1.343 508 I HN 0.564 nan 8.210 nan 0.000 0.458 509 I N 4.286 124.835 120.570 -0.036 0.000 2.924 509 I HA 0.698 4.867 4.170 -0.001 0.000 0.316 509 I C -0.667 175.424 176.117 -0.044 0.000 1.014 509 I CA -0.942 60.341 61.300 -0.029 0.000 1.106 509 I CB 1.765 39.759 38.000 -0.010 0.000 1.311 509 I HN 0.117 nan 8.210 nan 0.000 0.502 510 V N 2.768 122.661 119.914 -0.035 0.000 2.448 510 V HA 0.427 4.547 4.120 -0.001 0.000 0.295 510 V C -0.205 175.869 176.094 -0.034 0.000 1.025 510 V CA -0.680 61.601 62.300 -0.033 0.000 0.859 510 V CB 1.237 33.039 31.823 -0.036 0.000 0.988 510 V HN 0.667 nan 8.190 nan 0.000 0.431 511 K N 5.370 125.774 120.400 0.007 0.000 2.235 511 K HA 0.663 4.982 4.320 -0.001 0.000 0.266 511 K C -1.051 175.454 176.600 -0.159 0.000 0.980 511 K CA -0.452 55.753 56.287 -0.137 0.000 0.849 511 K CB 2.181 34.581 32.500 -0.166 0.000 1.098 511 K HN 0.543 nan 8.250 nan 0.000 0.445 512 I N 4.183 124.590 120.570 -0.270 0.000 2.328 512 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 512 I C -0.667 175.276 176.117 -0.291 0.000 1.012 512 I CA -0.661 60.537 61.300 -0.169 0.000 1.195 512 I CB 0.341 38.266 38.000 -0.124 0.000 1.350 512 I HN 0.365 nan 8.210 nan 0.000 0.464 513 F N 5.778 125.693 119.950 -0.058 0.000 2.404 513 F HA 0.439 4.965 4.527 -0.002 0.000 0.345 513 F C 0.217 175.937 175.800 -0.134 0.000 1.110 513 F CA -0.645 57.283 58.000 -0.120 0.000 1.130 513 F CB 1.297 40.267 39.000 -0.050 0.000 1.129 513 F HN 0.041 nan 8.300 nan 0.000 0.500 514 V N 3.053 122.939 119.914 -0.048 0.000 2.409 514 V HA 0.250 4.369 4.120 -0.001 0.000 0.290 514 V C -0.397 175.539 176.094 -0.264 0.000 1.017 514 V CA -0.946 61.253 62.300 -0.169 0.000 0.841 514 V CB 1.425 33.148 31.823 -0.167 0.000 1.003 514 V HN 0.734 nan 8.190 nan 0.000 0.426 515 E N 4.212 124.218 120.200 -0.323 0.000 2.146 515 E HA 0.535 4.885 4.350 -0.001 0.000 0.282 515 E C -1.354 175.081 176.600 -0.274 0.000 0.989 515 E CA -0.435 55.806 56.400 -0.266 0.000 0.799 515 E CB 0.925 30.505 29.700 -0.200 0.000 1.088 515 E HN 0.494 nan 8.360 nan 0.000 0.397 516 F N 1.179 121.115 119.950 -0.024 0.000 2.411 516 F HA 0.119 4.645 4.527 -0.002 0.000 0.324 516 F C 1.935 177.747 175.800 0.020 0.000 1.086 516 F CA -0.235 57.774 58.000 0.015 0.000 1.028 516 F CB 1.467 40.484 39.000 0.028 0.000 1.284 516 F HN 0.580 nan 8.300 nan 0.000 0.501 517 S N 0.351 116.193 115.700 0.238 0.000 2.406 517 S HA 0.090 4.559 4.470 -0.001 0.000 0.228 517 S C 0.283 174.954 174.600 0.118 0.000 1.020 517 S CA 0.567 58.849 58.200 0.137 0.000 0.965 517 S CB -0.119 63.147 63.200 0.110 0.000 0.798 517 S HN 0.514 nan 8.310 nan 0.000 0.488 518 I N -0.846 119.804 120.570 0.132 0.000 2.827 518 I HA 0.589 4.758 4.170 -0.001 0.000 0.298 518 I C 0.740 176.895 176.117 0.063 0.000 1.235 518 I CA -0.659 60.689 61.300 0.079 0.000 1.021 518 I CB 1.662 39.692 38.000 0.051 0.000 1.259 518 I HN 0.037 nan 8.210 nan 0.000 0.427 519 A N 3.329 126.172 122.820 0.038 0.000 2.076 519 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 519 A C 1.960 179.539 177.584 -0.009 0.000 1.160 519 A CA 2.153 54.202 52.037 0.021 0.000 0.653 519 A CB -0.872 18.135 19.000 0.013 0.000 0.801 519 A HN 0.892 nan 8.150 nan 0.000 0.455 520 S N -0.280 115.407 115.700 -0.022 0.000 2.453 520 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 520 S C 1.522 176.087 174.600 -0.059 0.000 1.005 520 S CA 1.075 59.256 58.200 -0.031 0.000 0.949 520 S CB -0.246 62.934 63.200 -0.033 0.000 0.774 520 S HN 0.724 nan 8.310 nan 0.000 0.510 521 E N 1.358 121.484 120.200 -0.125 0.000 2.076 521 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 521 E C 2.030 178.197 176.600 -0.721 0.000 0.979 521 E CA 1.464 57.676 56.400 -0.313 0.000 0.807 521 E CB -0.438 29.136 29.700 -0.210 0.000 0.761 521 E HN 0.560 nan 8.360 nan 0.000 0.454 522 T N 0.164 114.349 114.554 -0.615 0.000 2.720 522 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 522 T C 1.728 176.255 174.700 -0.288 0.000 1.037 522 T CA 1.767 63.574 62.100 -0.488 0.000 1.144 522 T CB -0.405 68.432 68.868 -0.051 0.000 0.864 522 T HN 0.278 nan 8.240 nan 0.000 0.444 523 H N 1.343 120.267 119.070 -0.244 0.000 2.353 523 H HA 0.040 4.595 4.556 -0.001 0.000 0.300 523 H C 2.235 177.433 175.328 -0.217 0.000 1.090 523 H CA 1.529 57.469 56.048 -0.179 0.000 1.327 523 H CB 0.024 29.714 29.762 -0.120 0.000 1.383 523 H HN 0.244 nan 8.280 nan 0.000 0.508 524 K N -0.246 120.044 120.400 -0.182 0.000 2.057 524 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 524 K C 2.425 178.721 176.600 -0.508 0.000 1.049 524 K CA 0.927 57.075 56.287 -0.230 0.000 0.931 524 K CB -0.150 32.306 32.500 -0.074 0.000 0.714 524 K HN 0.342 nan 8.250 nan 0.000 0.440 525 A N 1.650 124.074 122.820 -0.659 0.000 1.865 525 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 525 A C 2.164 179.347 177.584 -0.669 0.000 1.191 525 A CA 1.504 52.944 52.037 -0.995 0.000 0.623 525 A CB -0.719 17.962 19.000 -0.532 0.000 0.826 525 A HN 0.189 nan 8.150 nan 0.000 0.444 526 I N -0.424 119.894 120.570 -0.421 0.000 2.163 526 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 526 I C 2.848 178.775 176.117 -0.315 0.000 1.085 526 I CA 1.724 62.843 61.300 -0.303 0.000 1.347 526 I CB -0.461 37.388 38.000 -0.251 0.000 1.044 526 I HN 0.454 nan 8.210 nan 0.000 0.408 527 Q N 0.324 119.895 119.800 -0.382 0.000 2.096 527 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 527 Q C 2.408 178.269 176.000 -0.231 0.000 0.982 527 Q CA 1.961 57.585 55.803 -0.298 0.000 0.850 527 Q CB -0.289 28.273 28.738 -0.293 0.000 0.901 527 Q HN 0.632 nan 8.270 nan 0.000 0.422 528 A N 0.210 122.835 122.820 -0.325 0.000 1.935 528 A HA -0.014 4.305 4.320 -0.001 0.000 0.214 528 A C 1.904 179.409 177.584 -0.132 0.000 1.178 528 A CA 0.694 52.596 52.037 -0.224 0.000 0.640 528 A CB -0.164 18.653 19.000 -0.306 0.000 0.825 528 A HN 0.247 nan 8.150 nan 0.000 0.447 529 L N -0.628 120.479 121.223 -0.194 0.000 2.416 529 L HA 0.082 4.422 4.340 -0.001 0.000 0.216 529 L C 0.606 177.467 176.870 -0.014 0.000 1.098 529 L CA -0.216 54.605 54.840 -0.032 0.000 0.840 529 L CB -0.374 41.661 42.059 -0.039 0.000 0.981 529 L HN 0.274 nan 8.230 nan 0.000 0.462 530 N N 0.945 119.598 118.700 -0.079 0.000 2.468 530 N HA 0.154 4.893 4.740 -0.001 0.000 0.265 530 N C 1.033 176.509 175.510 -0.057 0.000 1.199 530 N CA 1.223 54.228 53.050 -0.074 0.000 0.928 530 N CB 0.815 39.245 38.487 -0.096 0.000 1.059 530 N HN 0.288 nan 8.380 nan 0.000 0.467 531 G N 2.239 110.990 108.800 -0.081 0.000 2.162 531 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 531 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 531 G C 0.337 175.168 174.900 -0.116 0.000 0.976 531 G CA 0.351 45.379 45.100 -0.119 0.000 0.655 531 G HN 0.758 nan 8.290 nan 0.000 0.533 532 R N -0.686 119.801 120.500 -0.023 0.000 2.490 532 R HA 0.433 4.772 4.340 -0.001 0.000 0.280 532 R C -0.269 176.047 176.300 0.028 0.000 1.077 532 R CA -0.638 55.496 56.100 0.057 0.000 1.065 532 R CB 0.288 30.692 30.300 0.174 0.000 1.003 532 R HN 0.211 nan 8.270 nan 0.000 0.470 533 W N 4.526 125.802 121.300 -0.040 0.000 2.316 533 W HA 0.296 4.955 4.660 -0.001 0.000 0.311 533 W C -0.789 175.617 176.519 -0.190 0.000 1.217 533 W CA -0.045 57.285 57.345 -0.025 0.000 1.199 533 W CB 0.726 30.156 29.460 -0.049 0.000 1.202 533 W HN 0.383 nan 8.180 nan 0.000 0.528 534 F N 2.696 122.776 119.950 0.215 0.000 2.496 534 F HA 0.431 4.957 4.527 -0.001 0.000 0.341 534 F C 0.672 176.562 175.800 0.151 0.000 1.134 534 F CA -1.302 56.784 58.000 0.143 0.000 0.968 534 F CB 1.380 40.422 39.000 0.070 0.000 1.205 534 F HN 0.566 nan 8.300 nan 0.000 0.436 535 A N 2.915 125.879 122.820 0.238 0.000 2.462 535 A HA 0.112 4.431 4.320 -0.001 0.000 0.294 535 A C 1.582 179.280 177.584 0.190 0.000 1.461 535 A CA 1.463 53.604 52.037 0.174 0.000 0.765 535 A CB -1.759 17.332 19.000 0.151 0.000 1.071 535 A HN 2.163 nan 8.150 nan 0.000 0.401 536 G N -1.887 107.065 108.800 0.255 0.000 2.194 536 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.236 536 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.236 536 G C 0.059 175.216 174.900 0.429 0.000 0.987 536 G CA 0.386 45.658 45.100 0.287 0.000 0.635 536 G HN 1.209 nan 8.290 nan 0.000 0.520 537 R N 0.333 121.059 120.500 0.376 0.000 2.514 537 R HA 0.542 4.881 4.340 -0.001 0.000 0.301 537 R C -0.353 175.871 176.300 -0.125 0.000 0.962 537 R CA -0.861 55.330 56.100 0.151 0.000 0.882 537 R CB 1.652 32.008 30.300 0.093 0.000 1.143 537 R HN 0.271 nan 8.270 nan 0.000 0.452 538 K N 2.576 122.596 120.400 -0.633 0.000 2.264 538 K HA 0.251 4.570 4.320 -0.001 0.000 0.277 538 K C -0.473 175.869 176.600 -0.429 0.000 1.067 538 K CA -0.438 55.243 56.287 -1.010 0.000 0.900 538 K CB 0.928 32.547 32.500 -1.469 0.000 1.124 538 K HN 0.273 nan 8.250 nan 0.000 0.469 539 V N 4.351 124.109 119.914 -0.259 0.000 2.649 539 V HA 0.150 4.269 4.120 -0.001 0.000 0.292 539 V C -0.016 175.994 176.094 -0.140 0.000 1.055 539 V CA -0.825 61.394 62.300 -0.136 0.000 1.023 539 V CB 1.523 33.322 31.823 -0.041 0.000 0.992 539 V HN 0.445 nan 8.190 nan 0.000 0.480 540 V N 4.351 124.191 119.914 -0.123 0.000 2.318 540 V HA 0.598 4.717 4.120 -0.001 0.000 0.271 540 V C 0.523 176.557 176.094 -0.100 0.000 1.030 540 V CA -0.384 61.854 62.300 -0.103 0.000 0.844 540 V CB 1.084 32.855 31.823 -0.087 0.000 1.015 540 V HN 0.996 nan 8.190 nan 0.000 0.460 541 A N 4.798 127.562 122.820 -0.094 0.000 2.290 541 A HA 0.822 5.141 4.320 -0.001 0.000 0.310 541 A C -0.192 177.341 177.584 -0.085 0.000 1.202 541 A CA -0.356 51.624 52.037 -0.095 0.000 0.837 541 A CB 0.805 19.744 19.000 -0.102 0.000 1.139 541 A HN 0.853 nan 8.150 nan 0.000 0.509 542 E N 1.467 121.627 120.200 -0.067 0.000 2.375 542 E HA 0.456 4.805 4.350 -0.001 0.000 0.280 542 E C -0.887 175.714 176.600 0.001 0.000 0.972 542 E CA -0.816 55.562 56.400 -0.037 0.000 0.782 542 E CB 1.985 31.671 29.700 -0.023 0.000 1.229 542 E HN 0.770 nan 8.360 nan 0.000 0.439 543 V N 1.132 121.054 119.914 0.013 0.000 2.740 543 V HA 0.250 4.370 4.120 -0.001 0.000 0.303 543 V C -0.471 175.692 176.094 0.114 0.000 1.054 543 V CA -0.048 62.282 62.300 0.050 0.000 1.106 543 V CB 0.084 31.923 31.823 0.026 0.000 0.957 543 V HN 0.628 nan 8.190 nan 0.000 0.486 544 Y N 1.753 122.065 120.300 0.020 0.000 2.376 544 Y HA 0.460 5.009 4.550 -0.001 0.000 0.340 544 Y C 0.169 176.110 175.900 0.067 0.000 0.965 544 Y CA -1.108 57.036 58.100 0.074 0.000 1.078 544 Y CB 1.570 40.138 38.460 0.180 0.000 1.193 544 Y HN 0.974 nan 8.280 nan 0.000 0.452 545 D N 4.095 124.265 120.400 -0.383 0.000 2.570 545 D HA -0.109 4.530 4.640 -0.001 0.000 0.243 545 D C 1.081 177.403 176.300 0.035 0.000 1.171 545 D CA 0.920 54.804 54.000 -0.193 0.000 0.879 545 D CB 0.989 41.623 40.800 -0.277 0.000 1.143 545 D HN 0.796 nan 8.370 nan 0.000 0.511 546 Q N 3.000 122.850 119.800 0.083 0.000 2.084 546 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 546 Q C 1.641 177.747 176.000 0.178 0.000 0.978 546 Q CA 1.454 57.351 55.803 0.157 0.000 0.844 546 Q CB 0.055 28.851 28.738 0.098 0.000 0.898 546 Q HN 0.772 nan 8.270 nan 0.000 0.426 547 E N -0.009 120.246 120.200 0.091 0.000 2.077 547 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 547 E C 2.037 178.678 176.600 0.069 0.000 0.989 547 E CA 1.024 57.463 56.400 0.065 0.000 0.800 547 E CB 0.098 29.813 29.700 0.025 0.000 0.746 547 E HN 0.303 nan 8.360 nan 0.000 0.452 548 R N -0.437 120.108 120.500 0.076 0.000 2.080 548 R HA -0.166 4.173 4.340 -0.001 0.000 0.236 548 R C 2.366 178.766 176.300 0.166 0.000 1.137 548 R CA 1.631 57.791 56.100 0.099 0.000 0.943 548 R CB -0.627 29.710 30.300 0.061 0.000 0.846 548 R HN 0.246 nan 8.270 nan 0.000 0.431 549 F N 2.424 122.457 119.950 0.139 0.000 2.095 549 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 549 F C 1.709 177.472 175.800 -0.062 0.000 1.104 549 F CA 1.797 59.798 58.000 0.001 0.000 1.232 549 F CB -0.209 38.828 39.000 0.062 0.000 0.987 549 F HN -0.044 nan 8.300 nan 0.000 0.475 550 D N -0.107 120.350 120.400 0.094 0.000 2.221 550 D HA -0.180 4.459 4.640 -0.001 0.000 0.204 550 D C 1.322 177.562 176.300 -0.100 0.000 0.982 550 D CA 1.192 55.185 54.000 -0.012 0.000 0.857 550 D CB -0.484 40.354 40.800 0.063 0.000 0.934 550 D HN 0.424 nan 8.370 nan 0.000 0.475 551 N N -0.017 118.633 118.700 -0.083 0.000 2.276 551 N HA 0.019 4.758 4.740 -0.001 0.000 0.212 551 N C -0.298 175.128 175.510 -0.139 0.000 1.127 551 N CA 0.082 53.079 53.050 -0.089 0.000 0.834 551 N CB 0.679 39.141 38.487 -0.043 0.000 1.014 551 N HN -0.161 nan 8.380 nan 0.000 0.491 552 S N 0.644 116.195 115.700 -0.249 0.000 3.476 552 S HA -0.180 4.289 4.470 -0.001 0.000 0.309 552 S C -0.189 174.256 174.600 -0.258 0.000 1.222 552 S CA 0.745 58.756 58.200 -0.315 0.000 0.922 552 S CB -1.144 61.918 63.200 -0.231 0.000 1.023 552 S HN 0.550 nan 8.310 nan 0.000 0.591 553 D N 1.050 121.343 120.400 -0.177 0.000 2.428 553 D HA 0.418 5.057 4.640 -0.001 0.000 0.221 553 D C 0.518 176.766 176.300 -0.086 0.000 1.123 553 D CA -0.337 53.607 54.000 -0.093 0.000 0.869 553 D CB 0.167 40.966 40.800 -0.002 0.000 1.032 553 D HN 0.384 nan 8.370 nan 0.000 0.506 554 L N 2.910 123.958 121.223 -0.292 0.000 2.872 554 L HA 0.098 4.437 4.340 -0.001 0.000 0.245 554 L C 1.756 178.585 176.870 -0.069 0.000 1.211 554 L CA -0.107 54.422 54.840 -0.518 0.000 1.013 554 L CB 0.094 41.322 42.059 -1.386 0.000 1.326 554 L HN 0.312 nan 8.230 nan 0.000 0.525 555 S N -0.751 115.037 115.700 0.147 0.000 2.478 555 S HA 0.166 4.635 4.470 -0.001 0.000 0.222 555 S C 1.200 175.970 174.600 0.284 0.000 1.008 555 S CA 0.185 58.522 58.200 0.228 0.000 0.928 555 S CB 0.218 63.512 63.200 0.156 0.000 0.781 555 S HN 0.275 nan 8.310 nan 0.000 0.518 556 A N 0.000 123.044 122.820 0.374 0.000 2.254 556 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 556 A CA 0.000 52.205 52.037 0.280 0.000 0.836 556 A CB 0.000 19.033 19.000 0.056 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486