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 3eo4_1_A DATA FIRST_RESID 341 DATA SEQUENCE ANCKKXXXXS KIIIRQITDN DLELLXAWRS NPLIYKFFYI QKEPLKWEEH DATA SEQUENCE YSWWXSRENR VDWIILLREN NTIRKVGSVN VSQLNTDNPE IGILIGEFFL DATA SEQUENCE WGKHIGRHSV SLVLKWLKNI GYKKAHARIL ENNIRSIKLF ESLGFKKTKK DATA SEQUENCE GRENEWIYEV NL 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 341 A HA 0.000 nan 4.320 nan 0.000 0.244 341 A C 0.000 177.572 177.584 -0.019 0.000 1.274 341 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 341 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 342 N N -0.672 118.028 118.700 -0.001 0.000 2.525 342 N HA 0.729 5.469 4.740 0.001 0.000 0.270 342 N C -0.958 174.563 175.510 0.018 0.000 1.321 342 N CA -0.731 52.322 53.050 0.006 0.000 0.797 342 N CB 2.122 40.620 38.487 0.019 0.000 1.529 342 N HN 0.805 nan 8.380 nan 0.000 0.491 343 C N 1.336 120.655 119.300 0.032 0.000 3.432 343 C HA 0.377 4.838 4.460 0.001 0.000 0.242 343 C C -0.464 174.575 174.990 0.082 0.000 1.152 343 C CA -0.805 58.256 59.018 0.071 0.000 1.242 343 C CB -1.530 26.270 27.740 0.100 0.000 1.802 343 C HN 0.942 nan 8.230 nan 0.000 0.577 344 K N 3.625 124.058 120.400 0.055 0.000 2.530 344 K HA 0.225 4.546 4.320 0.001 0.000 0.280 344 K C 0.049 176.676 176.600 0.046 0.000 1.004 344 K CA 1.375 57.683 56.287 0.036 0.000 1.071 344 K CB 0.232 32.749 32.500 0.029 0.000 0.876 344 K HN 0.799 nan 8.250 nan 0.000 0.487 351 K N 1.267 121.656 120.400 -0.020 0.000 2.557 351 K HA 0.639 4.959 4.320 0.001 0.000 0.257 351 K C -2.071 174.522 176.600 -0.012 0.000 0.933 351 K CA -0.551 55.730 56.287 -0.010 0.000 0.820 351 K CB 1.070 33.573 32.500 0.005 0.000 1.330 351 K HN 0.472 nan 8.250 nan 0.000 0.432 352 I N 4.696 125.259 120.570 -0.011 0.000 2.336 352 I HA 0.412 4.582 4.170 0.001 0.000 0.292 352 I C -0.640 175.479 176.117 0.003 0.000 0.991 352 I CA -0.250 61.045 61.300 -0.009 0.000 1.227 352 I CB 1.412 39.403 38.000 -0.015 0.000 1.366 352 I HN 0.445 nan 8.210 nan 0.000 0.466 353 I N 6.855 127.429 120.570 0.007 0.000 2.646 353 I HA 0.536 4.706 4.170 0.001 0.000 0.299 353 I C -0.523 175.597 176.117 0.005 0.000 1.036 353 I CA -0.701 60.604 61.300 0.009 0.000 1.074 353 I CB 1.917 39.935 38.000 0.031 0.000 1.258 353 I HN 0.419 nan 8.210 nan 0.000 0.430 354 I N 2.617 123.171 120.570 -0.025 0.000 2.474 354 I HA 0.844 5.014 4.170 0.001 0.000 0.294 354 I C -0.720 175.478 176.117 0.136 0.000 1.005 354 I CA -0.666 60.629 61.300 -0.009 0.000 1.113 354 I CB 1.869 39.703 38.000 -0.276 0.000 1.289 354 I HN 0.688 nan 8.210 nan 0.000 0.436 355 R N 3.325 123.996 120.500 0.286 0.000 2.771 355 R HA 0.490 4.831 4.340 0.001 0.000 0.274 355 R C -1.277 175.215 176.300 0.320 0.000 0.987 355 R CA -0.907 55.375 56.100 0.302 0.000 0.908 355 R CB 1.225 31.625 30.300 0.167 0.000 1.213 355 R HN 0.778 nan 8.270 nan 0.000 0.468 356 Q N 2.132 122.017 119.800 0.141 0.000 2.395 356 Q HA 0.130 4.471 4.340 0.001 0.000 0.271 356 Q C -0.065 175.963 176.000 0.046 0.000 1.026 356 Q CA -0.412 55.343 55.803 -0.080 0.000 0.900 356 Q CB 0.747 29.360 28.738 -0.208 0.000 1.266 356 Q HN 0.624 nan 8.270 nan 0.000 0.430 357 I N 1.022 121.627 120.570 0.057 0.000 3.060 357 I HA 0.086 4.256 4.170 0.001 0.000 0.285 357 I C -0.301 175.912 176.117 0.159 0.000 1.190 357 I CA 0.456 61.842 61.300 0.143 0.000 1.363 357 I CB 1.085 39.222 38.000 0.227 0.000 1.396 357 I HN 0.761 nan 8.210 nan 0.000 0.607 358 T N 3.521 118.143 114.554 0.113 0.000 2.883 358 T HA 0.153 4.503 4.350 0.001 0.000 0.301 358 T C 0.420 175.058 174.700 -0.103 0.000 1.158 358 T CA -0.391 61.765 62.100 0.093 0.000 1.007 358 T CB 1.365 70.273 68.868 0.067 0.000 1.186 358 T HN 0.763 nan 8.240 nan 0.000 0.499 359 D N 1.343 121.687 120.400 -0.094 0.000 2.221 359 D HA -0.155 4.485 4.640 0.001 0.000 0.204 359 D C 1.017 177.227 176.300 -0.151 0.000 0.982 359 D CA 1.034 54.856 54.000 -0.296 0.000 0.857 359 D CB 0.010 40.805 40.800 -0.009 0.000 0.934 359 D HN 0.320 nan 8.370 nan 0.000 0.475 360 N N 1.070 119.737 118.700 -0.055 0.000 2.381 360 N HA -0.093 4.648 4.740 0.001 0.000 0.182 360 N C 0.797 176.282 175.510 -0.041 0.000 1.025 360 N CA 0.792 53.824 53.050 -0.030 0.000 0.888 360 N CB -0.063 38.420 38.487 -0.007 0.000 0.965 360 N HN 0.374 nan 8.380 nan 0.000 0.438 361 D N 0.429 120.797 120.400 -0.054 0.000 2.340 361 D HA 0.084 4.724 4.640 0.001 0.000 0.220 361 D C 1.961 178.243 176.300 -0.030 0.000 1.039 361 D CA -0.075 53.901 54.000 -0.041 0.000 0.866 361 D CB 0.345 41.153 40.800 0.013 0.000 0.913 361 D HN 0.248 nan 8.370 nan 0.000 0.523 362 L N 0.621 121.838 121.223 -0.010 0.000 2.056 362 L HA -0.178 4.162 4.340 0.001 0.000 0.207 362 L C 2.078 179.133 176.870 0.308 0.000 1.078 362 L CA 1.256 56.193 54.840 0.162 0.000 0.749 362 L CB -0.095 42.027 42.059 0.105 0.000 0.901 362 L HN -0.096 nan 8.230 nan 0.000 0.433 363 E N -0.154 120.150 120.200 0.173 0.000 2.107 363 E HA -0.220 4.130 4.350 0.001 0.000 0.191 363 E C 1.862 178.393 176.600 -0.115 0.000 0.982 363 E CA 0.813 57.252 56.400 0.064 0.000 0.809 363 E CB -0.224 29.442 29.700 -0.056 0.000 0.756 363 E HN 0.217 nan 8.360 nan 0.000 0.459 364 L N 0.522 121.611 121.223 -0.223 0.000 2.027 364 L HA 0.040 4.381 4.340 0.001 0.000 0.206 364 L C 0.972 177.401 176.870 -0.734 0.000 1.074 364 L CA 1.018 55.540 54.840 -0.529 0.000 0.745 364 L CB -0.498 41.207 42.059 -0.590 0.000 0.898 364 L HN 0.148 nan 8.230 nan 0.000 0.433 368 W N 1.716 123.069 121.300 0.088 0.000 2.355 368 W HA 0.019 4.679 4.660 0.001 0.000 0.309 368 W C 2.171 178.791 176.519 0.168 0.000 1.206 368 W CA 1.514 58.928 57.345 0.115 0.000 1.284 368 W CB -0.657 28.863 29.460 0.100 0.000 1.145 368 W HN 0.385 nan 8.180 nan 0.000 0.502 369 R N 0.021 120.773 120.500 0.420 0.000 2.280 369 R HA -0.020 4.321 4.340 0.001 0.000 0.207 369 R C 1.620 178.168 176.300 0.414 0.000 1.043 369 R CA 1.014 57.381 56.100 0.445 0.000 1.006 369 R CB -0.351 30.139 30.300 0.317 0.000 0.885 369 R HN -0.043 nan 8.270 nan 0.000 0.467 370 S N 0.414 116.305 115.700 0.319 0.000 2.556 370 S HA 0.044 4.515 4.470 0.001 0.000 0.216 370 S C 0.312 175.173 174.600 0.434 0.000 0.970 370 S CA -0.368 58.031 58.200 0.332 0.000 0.912 370 S CB 0.022 63.321 63.200 0.166 0.000 0.790 370 S HN 0.211 nan 8.310 nan 0.000 0.504 371 N N 2.659 121.566 118.700 0.345 0.000 2.408 371 N HA 0.200 4.940 4.740 0.001 0.000 0.257 371 N C -2.273 173.087 175.510 -0.249 0.000 1.064 371 N CA -1.942 51.204 53.050 0.160 0.000 0.952 371 N CB 1.469 40.139 38.487 0.305 0.000 1.093 371 N HN -0.078 nan 8.380 nan 0.000 0.490 372 P HA -0.125 nan 4.420 nan 0.000 0.218 372 P C 1.309 178.157 177.300 -0.754 0.000 1.146 372 P CA 0.606 62.893 63.100 -1.355 0.000 0.813 372 P CB 0.413 31.722 31.700 -0.652 0.000 0.778 373 L N -1.810 119.201 121.223 -0.352 0.000 2.376 373 L HA -0.044 4.296 4.340 0.001 0.000 0.219 373 L C 2.133 179.002 176.870 -0.002 0.000 1.133 373 L CA 1.424 56.178 54.840 -0.143 0.000 0.816 373 L CB -1.042 41.002 42.059 -0.025 0.000 0.933 373 L HN 0.034 nan 8.230 nan 0.000 0.449 374 I N -2.180 118.351 120.570 -0.065 0.000 2.947 374 I HA -0.183 3.988 4.170 0.001 0.000 0.263 374 I C 2.061 177.851 176.117 -0.544 0.000 1.130 374 I CA 0.386 61.642 61.300 -0.073 0.000 1.448 374 I CB -0.162 37.861 38.000 0.039 0.000 1.222 374 I HN 0.224 nan 8.210 nan 0.000 0.453 375 Y N 0.652 120.651 120.300 -0.501 0.000 2.578 375 Y HA 0.170 4.720 4.550 0.000 0.000 0.297 375 Y C 2.024 177.680 175.900 -0.406 0.000 1.176 375 Y CA 0.107 57.822 58.100 -0.643 0.000 1.315 375 Y CB -0.634 37.734 38.460 -0.152 0.000 1.031 375 Y HN -0.091 nan 8.280 nan 0.000 0.524 376 K N 0.474 120.586 120.400 -0.480 0.000 2.173 376 K HA -0.181 4.139 4.320 0.001 0.000 0.207 376 K C 0.372 176.723 176.600 -0.414 0.000 1.046 376 K CA 1.852 57.819 56.287 -0.533 0.000 0.929 376 K CB -0.300 31.558 32.500 -1.071 0.000 0.720 376 K HN 0.416 nan 8.250 nan 0.000 0.453 377 F N -0.816 119.063 119.950 -0.118 0.000 2.693 377 F HA 0.232 4.759 4.527 0.000 0.000 0.303 377 F C 0.255 176.205 175.800 0.249 0.000 1.097 377 F CA -0.144 57.855 58.000 -0.001 0.000 1.330 377 F CB 0.025 38.984 39.000 -0.068 0.000 1.067 377 F HN -0.184 nan 8.300 nan 0.000 0.565 378 F N -0.757 119.336 119.950 0.237 0.000 2.436 378 F HA 0.241 4.768 4.527 0.000 0.000 0.340 378 F C 0.205 176.115 175.800 0.183 0.000 1.113 378 F CA -1.798 56.324 58.000 0.203 0.000 1.022 378 F CB 0.795 39.899 39.000 0.173 0.000 1.128 378 F HN -0.240 nan 8.300 nan 0.000 0.466 379 Y N 6.546 127.000 120.300 0.257 0.000 2.852 379 Y HA -0.114 4.436 4.550 0.000 0.000 0.343 379 Y C 1.572 177.544 175.900 0.120 0.000 1.280 379 Y CA 0.326 58.511 58.100 0.143 0.000 1.604 379 Y CB -0.086 38.421 38.460 0.080 0.000 1.216 379 Y HN 0.543 nan 8.280 nan 0.000 0.541 380 I N 1.799 122.127 120.570 -0.404 0.000 3.419 380 I HA -0.437 3.734 4.170 0.001 0.000 0.221 380 I C 0.076 176.120 176.117 -0.121 0.000 0.504 380 I CA 1.557 62.651 61.300 -0.344 0.000 1.341 380 I CB -1.734 35.934 38.000 -0.554 0.000 1.099 380 I HN 0.785 nan 8.210 nan 0.000 0.328 381 Q N 2.555 122.353 119.800 -0.005 0.000 2.289 381 Q HA 0.154 4.494 4.340 0.001 0.000 0.273 381 Q C 0.629 176.607 176.000 -0.036 0.000 1.029 381 Q CA 0.257 56.037 55.803 -0.038 0.000 0.896 381 Q CB 0.641 29.394 28.738 0.024 0.000 1.182 381 Q HN 0.492 nan 8.270 nan 0.000 0.385 382 K N 2.782 123.109 120.400 -0.121 0.000 2.483 382 K HA 0.250 4.570 4.320 0.001 0.000 0.206 382 K C -0.609 175.956 176.600 -0.058 0.000 1.086 382 K CA -0.030 56.257 56.287 -0.001 0.000 1.052 382 K CB 1.206 33.707 32.500 0.001 0.000 0.904 382 K HN 0.506 nan 8.250 nan 0.000 0.557 383 E N 0.716 120.676 120.200 -0.401 0.000 2.412 383 E HA 0.359 4.709 4.350 0.001 0.000 0.279 383 E C -2.911 173.362 176.600 -0.545 0.000 0.984 383 E CA -2.181 54.046 56.400 -0.289 0.000 0.788 383 E CB 2.034 31.657 29.700 -0.128 0.000 1.277 383 E HN -0.214 nan 8.360 nan 0.000 0.455 384 P HA 0.077 nan 4.420 nan 0.000 0.271 384 P C -0.166 177.083 177.300 -0.084 0.000 1.233 384 P CA -0.515 62.545 63.100 -0.066 0.000 0.789 384 P CB 0.437 32.184 31.700 0.079 0.000 0.951 385 L N 1.567 122.772 121.223 -0.031 0.000 2.453 385 L HA 0.219 4.559 4.340 0.001 0.000 0.261 385 L C 0.882 177.782 176.870 0.050 0.000 1.179 385 L CA 0.327 55.166 54.840 -0.003 0.000 0.813 385 L CB -0.306 41.750 42.059 -0.004 0.000 1.110 385 L HN 0.294 nan 8.230 nan 0.000 0.466 386 K N 1.451 121.900 120.400 0.081 0.000 2.164 386 K HA 0.062 4.383 4.320 0.001 0.000 0.258 386 K C 0.670 177.404 176.600 0.224 0.000 0.951 386 K CA -0.599 55.771 56.287 0.138 0.000 0.844 386 K CB 1.587 34.153 32.500 0.110 0.000 1.099 386 K HN 0.642 nan 8.250 nan 0.000 0.435 387 W N 4.866 126.221 121.300 0.091 0.000 2.304 387 W HA -0.298 4.363 4.660 0.001 0.000 0.315 387 W C 1.545 178.192 176.519 0.213 0.000 1.233 387 W CA 2.514 59.948 57.345 0.148 0.000 1.261 387 W CB 0.233 29.735 29.460 0.069 0.000 1.150 387 W HN 0.858 nan 8.180 nan 0.000 0.494 388 E N 0.504 120.806 120.200 0.171 0.000 2.085 388 E HA -0.289 4.062 4.350 0.001 0.000 0.194 388 E C 1.618 178.246 176.600 0.047 0.000 0.994 388 E CA 2.002 58.450 56.400 0.080 0.000 0.801 388 E CB -1.035 28.743 29.700 0.131 0.000 0.743 388 E HN 0.466 nan 8.360 nan 0.000 0.453 389 E N 0.050 120.297 120.200 0.079 0.000 2.047 389 E HA -0.205 4.145 4.350 0.001 0.000 0.191 389 E C 2.164 178.836 176.600 0.119 0.000 0.987 389 E CA 1.372 57.824 56.400 0.088 0.000 0.799 389 E CB -0.328 29.423 29.700 0.085 0.000 0.752 389 E HN 0.400 nan 8.360 nan 0.000 0.449 390 H N -0.333 118.731 119.070 -0.010 0.000 2.353 390 H HA -0.187 4.369 4.556 0.001 0.000 0.300 390 H C 1.772 177.115 175.328 0.026 0.000 1.090 390 H CA 1.651 57.699 56.048 0.001 0.000 1.327 390 H CB -0.168 29.562 29.762 -0.054 0.000 1.383 390 H HN 0.187 nan 8.280 nan 0.000 0.508 391 Y N -0.129 119.893 120.300 -0.464 0.000 2.337 391 Y HA -0.056 4.494 4.550 0.001 0.000 0.293 391 Y C 2.874 178.686 175.900 -0.145 0.000 1.123 391 Y CA 1.358 59.144 58.100 -0.524 0.000 1.201 391 Y CB -0.511 37.404 38.460 -0.908 0.000 1.011 391 Y HN 0.301 nan 8.280 nan 0.000 0.545 392 S N -0.543 115.118 115.700 -0.065 0.000 2.383 392 S HA -0.249 4.222 4.470 0.001 0.000 0.227 392 S C 1.938 176.496 174.600 -0.070 0.000 1.026 392 S CA 1.386 59.546 58.200 -0.068 0.000 0.981 392 S CB -0.864 62.342 63.200 0.009 0.000 0.818 392 S HN 0.693 nan 8.310 nan 0.000 0.472 393 W N 2.719 123.927 121.300 -0.153 0.000 2.335 393 W HA -0.019 4.642 4.660 0.001 0.000 0.311 393 W C 1.228 177.647 176.519 -0.167 0.000 1.213 393 W CA 1.215 58.480 57.345 -0.135 0.000 1.274 393 W CB -0.674 28.729 29.460 -0.096 0.000 1.148 393 W HN 0.427 nan 8.180 nan 0.000 0.498 397 R N 1.796 121.910 120.500 -0.643 0.000 2.537 397 R HA 0.313 4.653 4.340 0.001 0.000 0.281 397 R C -0.302 175.770 176.300 -0.381 0.000 0.988 397 R CA 0.762 56.505 56.100 -0.595 0.000 1.077 397 R CB 0.193 30.004 30.300 -0.814 0.000 0.932 397 R HN 0.254 nan 8.270 nan 0.000 0.409 398 E N 1.029 121.078 120.200 -0.252 0.000 2.366 398 E HA 0.195 4.545 4.350 0.001 0.000 0.278 398 E C -0.837 175.700 176.600 -0.105 0.000 0.923 398 E CA -0.831 55.468 56.400 -0.170 0.000 0.761 398 E CB 1.507 31.130 29.700 -0.129 0.000 1.231 398 E HN 0.490 nan 8.360 nan 0.000 0.443 399 N N 1.825 120.483 118.700 -0.071 0.000 2.708 399 N HA -0.232 4.509 4.740 0.001 0.000 0.249 399 N C -0.966 174.542 175.510 -0.003 0.000 1.097 399 N CA 1.485 54.527 53.050 -0.013 0.000 0.710 399 N CB -1.134 37.358 38.487 0.008 0.000 1.032 399 N HN 0.589 nan 8.380 nan 0.000 0.551 400 R N -2.522 117.949 120.500 -0.047 0.000 2.799 400 R HA 0.769 5.109 4.340 0.001 0.000 0.270 400 R C -1.267 174.959 176.300 -0.125 0.000 1.010 400 R CA -0.934 55.142 56.100 -0.041 0.000 0.916 400 R CB 1.570 31.856 30.300 -0.023 0.000 1.228 400 R HN -0.139 nan 8.270 nan 0.000 0.469 401 V N 1.098 120.903 119.914 -0.182 0.000 2.709 401 V HA 0.371 4.491 4.120 0.001 0.000 0.308 401 V C -1.260 174.557 176.094 -0.460 0.000 1.062 401 V CA -0.724 61.289 62.300 -0.479 0.000 0.901 401 V CB 2.161 33.466 31.823 -0.865 0.000 1.003 401 V HN 0.828 nan 8.190 nan 0.000 0.425 402 D N 3.239 123.392 120.400 -0.413 0.000 2.498 402 D HA 0.545 5.185 4.640 0.001 0.000 0.247 402 D C -1.072 175.118 176.300 -0.184 0.000 1.070 402 D CA -0.237 53.704 54.000 -0.099 0.000 0.842 402 D CB 1.622 42.539 40.800 0.196 0.000 1.361 402 D HN 0.399 nan 8.370 nan 0.000 0.484 403 W N 2.014 123.356 121.300 0.070 0.000 2.706 403 W HA 0.465 5.126 4.660 0.000 0.000 0.346 403 W C -0.608 175.978 176.519 0.112 0.000 1.071 403 W CA -0.837 56.540 57.345 0.054 0.000 1.206 403 W CB 1.319 30.772 29.460 -0.012 0.000 1.413 403 W HN 0.069 nan 8.180 nan 0.000 0.542 404 I N 2.940 123.724 120.570 0.357 0.000 2.396 404 I HA 0.275 4.445 4.170 0.001 0.000 0.292 404 I C 0.172 176.432 176.117 0.239 0.000 0.999 404 I CA -1.101 60.381 61.300 0.303 0.000 1.310 404 I CB 0.848 39.004 38.000 0.260 0.000 1.404 404 I HN 0.160 nan 8.210 nan 0.000 0.496 405 I N 6.175 126.854 120.570 0.181 0.000 2.325 405 I HA 0.202 4.372 4.170 0.001 0.000 0.291 405 I C -0.476 175.700 176.117 0.099 0.000 1.019 405 I CA -0.610 60.744 61.300 0.090 0.000 1.302 405 I CB 0.897 38.907 38.000 0.016 0.000 1.401 405 I HN 0.177 nan 8.210 nan 0.000 0.485 406 L N 7.259 128.528 121.223 0.078 0.000 2.317 406 L HA 0.483 4.824 4.340 0.001 0.000 0.281 406 L C -0.505 176.392 176.870 0.045 0.000 1.024 406 L CA -0.555 54.331 54.840 0.077 0.000 0.810 406 L CB 1.488 43.593 42.059 0.077 0.000 1.240 406 L HN 0.400 nan 8.230 nan 0.000 0.427 407 L N 4.255 125.505 121.223 0.045 0.000 2.313 407 L HA 0.556 4.897 4.340 0.001 0.000 0.283 407 L C -0.213 176.673 176.870 0.027 0.000 1.013 407 L CA -0.245 54.608 54.840 0.023 0.000 0.816 407 L CB 1.039 43.108 42.059 0.018 0.000 1.236 407 L HN 0.632 nan 8.230 nan 0.000 0.419 408 R N 4.376 124.886 120.500 0.016 0.000 2.255 408 R HA 0.508 4.848 4.340 0.001 0.000 0.326 408 R C -1.040 175.266 176.300 0.009 0.000 0.986 408 R CA -0.310 55.801 56.100 0.017 0.000 0.847 408 R CB 0.772 31.082 30.300 0.016 0.000 1.111 408 R HN 0.855 nan 8.270 nan 0.000 0.452 409 E N 3.735 123.942 120.200 0.012 0.000 2.304 409 E HA 0.130 4.481 4.350 0.001 0.000 0.277 409 E C -0.848 175.758 176.600 0.009 0.000 0.898 409 E CA -0.621 55.783 56.400 0.007 0.000 0.764 409 E CB 0.932 30.637 29.700 0.009 0.000 1.216 409 E HN 0.756 nan 8.360 nan 0.000 0.419 410 N N 3.977 122.681 118.700 0.005 0.000 2.708 410 N HA -0.300 4.440 4.740 0.001 0.000 0.249 410 N C -0.136 175.379 175.510 0.009 0.000 1.097 410 N CA 1.413 54.466 53.050 0.006 0.000 0.710 410 N CB -1.315 37.175 38.487 0.006 0.000 1.032 410 N HN 1.002 nan 8.380 nan 0.000 0.551 411 N N -1.935 116.771 118.700 0.009 0.000 2.753 411 N HA -0.203 4.537 4.740 0.001 0.000 0.251 411 N C -1.123 174.396 175.510 0.016 0.000 1.097 411 N CA 1.411 54.469 53.050 0.012 0.000 0.786 411 N CB -0.535 37.959 38.487 0.011 0.000 1.137 411 N HN 0.303 nan 8.380 nan 0.000 0.566 412 T N 0.841 115.405 114.554 0.018 0.000 2.807 412 T HA 0.575 4.925 4.350 0.001 0.000 0.279 412 T C -0.030 174.686 174.700 0.028 0.000 0.993 412 T CA -0.607 61.507 62.100 0.022 0.000 0.970 412 T CB 1.627 70.507 68.868 0.021 0.000 0.950 412 T HN 0.327 nan 8.240 nan 0.000 0.441 413 I N 2.628 123.218 120.570 0.034 0.000 2.488 413 I HA 0.831 5.001 4.170 0.001 0.000 0.299 413 I C -0.154 175.995 176.117 0.053 0.000 0.984 413 I CA -0.500 60.826 61.300 0.042 0.000 1.250 413 I CB 1.036 39.063 38.000 0.045 0.000 1.389 413 I HN 0.731 nan 8.210 nan 0.000 0.488 414 R N 3.576 124.115 120.500 0.066 0.000 2.774 414 R HA 0.618 4.958 4.340 0.001 0.000 0.272 414 R C -1.430 174.942 176.300 0.120 0.000 1.000 414 R CA -1.133 55.020 56.100 0.087 0.000 0.906 414 R CB 1.095 31.446 30.300 0.085 0.000 1.227 414 R HN 0.529 nan 8.270 nan 0.000 0.468 415 K N 1.171 121.671 120.400 0.167 0.000 2.276 415 K HA 0.178 4.499 4.320 0.001 0.000 0.285 415 K C 0.498 177.312 176.600 0.357 0.000 1.062 415 K CA -0.084 56.362 56.287 0.264 0.000 0.918 415 K CB 1.759 34.435 32.500 0.294 0.000 1.055 415 K HN 0.558 nan 8.250 nan 0.000 0.477 416 V N -0.652 119.404 119.914 0.236 0.000 3.485 416 V HA 0.532 4.652 4.120 0.001 0.000 0.280 416 V C 0.607 176.462 176.094 -0.398 0.000 1.495 416 V CA 0.445 62.766 62.300 0.036 0.000 1.018 416 V CB 0.314 32.137 31.823 -0.000 0.000 0.818 416 V HN 0.684 nan 8.190 nan 0.000 0.436 417 G N -0.475 108.089 108.800 -0.392 0.000 2.490 417 G HA2 0.542 4.503 3.960 0.001 0.000 0.308 417 G HA3 0.542 4.503 3.960 0.001 0.000 0.308 417 G C -1.593 173.246 174.900 -0.102 0.000 1.286 417 G CA 0.186 44.877 45.100 -0.681 0.000 0.825 417 G HN 0.575 nan 8.290 nan 0.000 0.479 418 S N -1.697 113.996 115.700 -0.012 0.000 2.540 418 S HA 0.736 5.207 4.470 0.001 0.000 0.275 418 S C -1.577 173.106 174.600 0.137 0.000 1.123 418 S CA -0.458 57.856 58.200 0.190 0.000 0.907 418 S CB 1.797 65.192 63.200 0.325 0.000 1.081 418 S HN 1.576 nan 8.310 nan 0.000 0.476 419 V N 3.969 124.009 119.914 0.211 0.000 2.876 419 V HA 0.867 4.988 4.120 0.001 0.000 0.312 419 V C -1.637 174.699 176.094 0.403 0.000 1.085 419 V CA -0.611 61.809 62.300 0.200 0.000 0.945 419 V CB 2.029 33.886 31.823 0.057 0.000 1.017 419 V HN 1.103 nan 8.190 nan 0.000 0.428 420 N N 3.399 122.307 118.700 0.348 0.000 2.591 420 N HA 0.715 5.455 4.740 0.001 0.000 0.263 420 N C -1.257 174.439 175.510 0.311 0.000 1.308 420 N CA -0.457 52.814 53.050 0.367 0.000 0.837 420 N CB 2.195 40.830 38.487 0.245 0.000 1.548 420 N HN 0.777 nan 8.380 nan 0.000 0.493 421 V N -1.590 118.495 119.914 0.285 0.000 2.709 421 V HA 0.981 5.101 4.120 0.001 0.000 0.308 421 V C -0.309 175.846 176.094 0.102 0.000 1.062 421 V CA -0.472 61.943 62.300 0.191 0.000 0.901 421 V CB 0.857 32.845 31.823 0.274 0.000 1.003 421 V HN 1.105 nan 8.190 nan 0.000 0.425 422 S N 2.297 118.025 115.700 0.047 0.000 2.740 422 S HA 0.680 5.150 4.470 0.001 0.000 0.300 422 S C -0.272 174.338 174.600 0.016 0.000 1.147 422 S CA -0.373 57.849 58.200 0.037 0.000 0.871 422 S CB 1.597 64.829 63.200 0.053 0.000 1.173 422 S HN 1.266 nan 8.310 nan 0.000 0.510 423 Q N -0.351 119.470 119.800 0.034 0.000 2.487 423 Q HA -0.138 4.202 4.340 0.001 0.000 0.279 423 Q C 0.434 176.474 176.000 0.067 0.000 1.228 423 Q CA 0.617 56.452 55.803 0.053 0.000 0.873 423 Q CB -2.173 26.611 28.738 0.078 0.000 1.260 423 Q HN 0.675 nan 8.270 nan 0.000 0.471 424 L N -0.148 121.119 121.223 0.073 0.000 2.456 424 L HA -0.132 4.208 4.340 0.001 0.000 0.224 424 L C 1.811 178.819 176.870 0.230 0.000 1.148 424 L CA 1.750 56.675 54.840 0.142 0.000 0.825 424 L CB -0.418 41.742 42.059 0.170 0.000 0.937 424 L HN 0.519 nan 8.230 nan 0.000 0.450 425 N N -1.153 117.629 118.700 0.136 0.000 2.449 425 N HA -0.048 4.692 4.740 0.001 0.000 0.191 425 N C 0.604 176.180 175.510 0.110 0.000 1.161 425 N CA 0.263 53.377 53.050 0.107 0.000 0.863 425 N CB 0.047 38.568 38.487 0.057 0.000 0.980 425 N HN 0.196 nan 8.380 nan 0.000 0.458 426 T N -2.384 112.263 114.554 0.156 0.000 2.926 426 T HA 0.154 4.505 4.350 0.001 0.000 0.289 426 T C 0.293 175.127 174.700 0.223 0.000 1.054 426 T CA -0.773 61.413 62.100 0.144 0.000 1.015 426 T CB 1.658 70.600 68.868 0.124 0.000 1.167 426 T HN 0.099 nan 8.240 nan 0.000 0.526 427 D N -0.088 120.412 120.400 0.167 0.000 2.336 427 D HA 0.039 4.679 4.640 0.001 0.000 0.229 427 D C 0.281 176.725 176.300 0.240 0.000 1.061 427 D CA -0.021 54.096 54.000 0.195 0.000 0.875 427 D CB -0.321 40.534 40.800 0.092 0.000 0.904 427 D HN 0.490 nan 8.370 nan 0.000 0.525 428 N N 0.839 119.669 118.700 0.217 0.000 2.732 428 N HA 0.166 4.906 4.740 0.001 0.000 0.235 428 N C -3.008 172.625 175.510 0.205 0.000 1.466 428 N CA -1.145 52.034 53.050 0.215 0.000 0.751 428 N CB 1.435 40.047 38.487 0.207 0.000 1.317 428 N HN -0.063 nan 8.380 nan 0.000 0.525 429 P HA 0.113 nan 4.420 nan 0.000 0.272 429 P C -0.430 176.681 177.300 -0.316 0.000 1.230 429 P CA 0.022 63.055 63.100 -0.111 0.000 0.788 429 P CB 1.332 32.874 31.700 -0.264 0.000 0.949 430 E N 1.683 121.650 120.200 -0.388 0.000 2.197 430 E HA 0.332 4.683 4.350 0.001 0.000 0.281 430 E C -0.634 175.851 176.600 -0.191 0.000 0.995 430 E CA -0.694 55.359 56.400 -0.578 0.000 0.808 430 E CB 0.474 29.939 29.700 -0.391 0.000 1.093 430 E HN 0.230 nan 8.360 nan 0.000 0.394 431 I N 3.495 123.985 120.570 -0.134 0.000 2.377 431 I HA 0.417 4.588 4.170 0.001 0.000 0.293 431 I C 0.599 176.739 176.117 0.039 0.000 0.987 431 I CA -0.460 60.864 61.300 0.041 0.000 1.185 431 I CB 0.957 39.064 38.000 0.178 0.000 1.341 431 I HN 0.591 nan 8.210 nan 0.000 0.455 432 G N 5.654 114.512 108.800 0.097 0.000 2.448 432 G HA2 0.744 4.704 3.960 0.001 0.000 0.324 432 G HA3 0.744 4.704 3.960 0.001 0.000 0.324 432 G C -1.480 173.493 174.900 0.122 0.000 1.203 432 G CA -0.413 44.742 45.100 0.093 0.000 0.954 432 G HN 0.507 nan 8.290 nan 0.000 0.480 433 I N 0.573 121.204 120.570 0.101 0.000 2.827 433 I HA 0.768 4.938 4.170 0.001 0.000 0.298 433 I C -1.649 174.468 176.117 0.000 0.000 1.235 433 I CA -1.076 60.241 61.300 0.027 0.000 1.021 433 I CB 2.310 40.267 38.000 -0.072 0.000 1.259 433 I HN 0.540 nan 8.210 nan 0.000 0.427 434 L N 7.722 128.919 121.223 -0.043 0.000 2.562 434 L HA 0.577 4.917 4.340 0.001 0.000 0.266 434 L C -1.945 174.790 176.870 -0.225 0.000 0.949 434 L CA -0.605 54.192 54.840 -0.071 0.000 0.879 434 L CB 1.540 43.649 42.059 0.084 0.000 1.278 434 L HN 0.455 nan 8.230 nan 0.000 0.404 435 I N 4.694 125.099 120.570 -0.274 0.000 2.312 435 I HA 0.272 4.442 4.170 0.001 0.000 0.290 435 I C 1.336 177.261 176.117 -0.319 0.000 1.008 435 I CA 0.022 61.157 61.300 -0.275 0.000 1.226 435 I CB 1.120 39.051 38.000 -0.114 0.000 1.371 435 I HN 0.840 nan 8.210 nan 0.000 0.468 436 G N 6.167 114.390 108.800 -0.961 0.000 2.403 436 G HA2 -0.069 3.892 3.960 0.001 0.000 0.216 436 G HA3 -0.069 3.892 3.960 0.001 0.000 0.216 436 G C 0.539 175.018 174.900 -0.703 0.000 1.154 436 G CA -0.050 44.242 45.100 -1.347 0.000 0.784 436 G HN 0.631 nan 8.290 nan 0.000 0.538 437 E N -0.077 119.890 120.200 -0.389 0.000 2.289 437 E HA 0.274 4.624 4.350 0.001 0.000 0.278 437 E C 0.079 176.431 176.600 -0.414 0.000 1.032 437 E CA -0.539 55.757 56.400 -0.174 0.000 0.854 437 E CB 1.023 30.729 29.700 0.010 0.000 1.046 437 E HN 0.300 nan 8.360 nan 0.000 0.409 438 F N 0.672 120.339 119.950 -0.471 0.000 2.293 438 F HA -0.002 4.525 4.527 0.001 0.000 0.297 438 F C 1.312 176.568 175.800 -0.907 0.000 1.089 438 F CA 0.455 57.795 58.000 -1.101 0.000 1.377 438 F CB 0.110 38.462 39.000 -1.079 0.000 1.051 438 F HN 0.448 nan 8.300 nan 0.000 0.511 439 F N -0.188 119.695 119.950 -0.112 0.000 2.664 439 F HA 0.194 4.721 4.527 0.001 0.000 0.301 439 F C 1.392 177.189 175.800 -0.005 0.000 1.126 439 F CA 0.220 58.192 58.000 -0.048 0.000 1.373 439 F CB -0.381 38.605 39.000 -0.024 0.000 1.042 439 F HN -0.060 nan 8.300 nan 0.000 0.535 440 L N -1.771 119.514 121.223 0.103 0.000 2.470 440 L HA 0.105 4.446 4.340 0.001 0.000 0.219 440 L C 0.458 177.454 176.870 0.211 0.000 1.071 440 L CA -0.151 54.768 54.840 0.132 0.000 0.850 440 L CB -0.109 42.008 42.059 0.097 0.000 1.040 440 L HN 0.038 nan 8.230 nan 0.000 0.475 441 W N 1.278 122.534 121.300 -0.073 0.000 2.480 441 W HA 0.176 4.836 4.660 0.001 0.000 0.337 441 W C 1.532 178.024 176.519 -0.045 0.000 1.201 441 W CA 0.897 58.185 57.345 -0.094 0.000 1.309 441 W CB -0.789 28.600 29.460 -0.118 0.000 1.168 441 W HN 0.332 nan 8.180 nan 0.000 0.566 442 G N 1.951 110.831 108.800 0.134 0.000 2.147 442 G HA2 -0.352 3.608 3.960 0.001 0.000 0.244 442 G HA3 -0.352 3.608 3.960 0.001 0.000 0.244 442 G C 0.718 175.707 174.900 0.148 0.000 1.005 442 G CA 0.435 45.592 45.100 0.095 0.000 0.713 442 G HN 0.544 nan 8.290 nan 0.000 0.515 443 K N -0.835 119.654 120.400 0.149 0.000 2.506 443 K HA 0.388 4.708 4.320 0.001 0.000 0.204 443 K C 1.029 177.749 176.600 0.201 0.000 1.045 443 K CA -0.158 56.222 56.287 0.156 0.000 1.074 443 K CB 0.484 33.020 32.500 0.059 0.000 0.842 443 K HN 0.398 nan 8.250 nan 0.000 0.514 444 H N -1.842 117.188 119.070 -0.066 0.000 3.642 444 H HA -0.175 4.381 4.556 0.001 0.000 0.185 444 H C 0.991 176.267 175.328 -0.086 0.000 0.992 444 H CA 0.997 57.018 56.048 -0.044 0.000 1.216 444 H CB -2.275 27.491 29.762 0.007 0.000 1.055 444 H HN 0.188 nan 8.280 nan 0.000 0.351 445 I N -0.370 120.183 120.570 -0.028 0.000 2.226 445 I HA -0.172 3.999 4.170 0.001 0.000 0.245 445 I C 2.743 178.817 176.117 -0.072 0.000 1.100 445 I CA 1.815 63.068 61.300 -0.078 0.000 1.374 445 I CB -0.229 37.730 38.000 -0.068 0.000 1.057 445 I HN 0.500 nan 8.210 nan 0.000 0.413 446 G N 0.111 108.830 108.800 -0.135 0.000 2.402 446 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 446 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 446 G C 1.765 176.525 174.900 -0.233 0.000 1.162 446 G CA 0.590 45.558 45.100 -0.220 0.000 0.777 446 G HN 0.248 nan 8.290 nan 0.000 0.539 447 R N -0.341 120.042 120.500 -0.196 0.000 2.080 447 R HA -0.166 4.174 4.340 0.001 0.000 0.236 447 R C 2.409 178.662 176.300 -0.080 0.000 1.137 447 R CA 1.928 57.915 56.100 -0.189 0.000 0.943 447 R CB -0.464 29.746 30.300 -0.150 0.000 0.846 447 R HN 0.432 nan 8.270 nan 0.000 0.431 448 H N -0.399 118.602 119.070 -0.116 0.000 2.387 448 H HA -0.000 4.556 4.556 0.001 0.000 0.299 448 H C 2.332 177.591 175.328 -0.114 0.000 1.090 448 H CA 1.820 57.819 56.048 -0.081 0.000 1.332 448 H CB -0.109 29.627 29.762 -0.044 0.000 1.386 448 H HN 0.190 nan 8.280 nan 0.000 0.516 449 S N -0.417 115.273 115.700 -0.015 0.000 2.355 449 S HA -0.120 4.350 4.470 0.001 0.000 0.222 449 S C 2.475 176.980 174.600 -0.158 0.000 1.031 449 S CA 1.134 59.270 58.200 -0.107 0.000 0.993 449 S CB -0.352 62.779 63.200 -0.115 0.000 0.859 449 S HN 0.157 nan 8.310 nan 0.000 0.453 450 V N 2.573 122.387 119.914 -0.166 0.000 2.343 450 V HA -0.185 3.936 4.120 0.001 0.000 0.247 450 V C 2.755 178.803 176.094 -0.076 0.000 1.051 450 V CA 1.993 64.206 62.300 -0.145 0.000 1.036 450 V CB -1.105 30.551 31.823 -0.278 0.000 0.654 450 V HN 0.712 nan 8.190 nan 0.000 0.451 451 S N -0.049 115.598 115.700 -0.087 0.000 2.382 451 S HA -0.161 4.309 4.470 0.001 0.000 0.228 451 S C 1.990 176.559 174.600 -0.051 0.000 1.027 451 S CA 1.498 59.667 58.200 -0.051 0.000 0.991 451 S CB -0.666 62.476 63.200 -0.096 0.000 0.823 451 S HN 0.510 nan 8.310 nan 0.000 0.469 452 L N 0.946 122.113 121.223 -0.095 0.000 2.012 452 L HA -0.096 4.244 4.340 0.001 0.000 0.210 452 L C 2.781 179.565 176.870 -0.142 0.000 1.073 452 L CA 1.362 56.129 54.840 -0.122 0.000 0.748 452 L CB -0.750 41.196 42.059 -0.189 0.000 0.891 452 L HN 0.265 nan 8.230 nan 0.000 0.431 453 V N 0.073 119.854 119.914 -0.222 0.000 2.343 453 V HA -0.283 3.837 4.120 0.001 0.000 0.247 453 V C 2.392 178.556 176.094 0.117 0.000 1.051 453 V CA 1.632 63.828 62.300 -0.174 0.000 1.036 453 V CB -0.407 31.285 31.823 -0.218 0.000 0.654 453 V HN 0.350 nan 8.190 nan 0.000 0.451 454 L N -0.274 121.007 121.223 0.097 0.000 2.079 454 L HA -0.232 4.109 4.340 0.001 0.000 0.210 454 L C 2.565 179.504 176.870 0.114 0.000 1.081 454 L CA 1.743 56.658 54.840 0.125 0.000 0.752 454 L CB -0.642 41.489 42.059 0.119 0.000 0.896 454 L HN 0.273 nan 8.230 nan 0.000 0.433 455 K N -0.286 120.172 120.400 0.098 0.000 2.057 455 K HA -0.231 4.089 4.320 0.001 0.000 0.206 455 K C 1.894 178.588 176.600 0.157 0.000 1.050 455 K CA 1.371 57.715 56.287 0.096 0.000 0.935 455 K CB -0.457 32.083 32.500 0.067 0.000 0.715 455 K HN 0.315 nan 8.250 nan 0.000 0.439 456 W N 0.845 122.157 121.300 0.020 0.000 2.355 456 W HA -0.130 4.531 4.660 0.001 0.000 0.309 456 W C 1.278 177.878 176.519 0.135 0.000 1.206 456 W CA 1.513 58.905 57.345 0.078 0.000 1.284 456 W CB -0.302 29.213 29.460 0.092 0.000 1.145 456 W HN 0.033 nan 8.180 nan 0.000 0.502 457 L N 0.879 122.193 121.223 0.153 0.000 2.012 457 L HA -0.276 4.064 4.340 0.001 0.000 0.210 457 L C 2.676 179.588 176.870 0.069 0.000 1.073 457 L CA 2.122 56.968 54.840 0.011 0.000 0.748 457 L CB -1.130 40.971 42.059 0.069 0.000 0.891 457 L HN -0.024 nan 8.230 nan 0.000 0.431 458 K N 0.125 120.562 120.400 0.061 0.000 2.063 458 K HA -0.208 4.112 4.320 0.001 0.000 0.208 458 K C 1.897 178.488 176.600 -0.016 0.000 1.048 458 K CA 1.764 58.074 56.287 0.038 0.000 0.928 458 K CB -0.001 32.519 32.500 0.034 0.000 0.713 458 K HN 0.239 nan 8.250 nan 0.000 0.442 459 N N 0.950 119.626 118.700 -0.041 0.000 2.309 459 N HA -0.104 4.637 4.740 0.001 0.000 0.182 459 N C 1.548 176.993 175.510 -0.109 0.000 1.018 459 N CA 1.244 54.261 53.050 -0.056 0.000 0.876 459 N CB -0.091 38.381 38.487 -0.025 0.000 0.972 459 N HN 0.497 nan 8.380 nan 0.000 0.434 460 I N -4.519 115.937 120.570 -0.190 0.000 3.875 460 I HA 0.399 4.569 4.170 0.001 0.000 0.329 460 I C 0.886 176.867 176.117 -0.228 0.000 1.295 460 I CA 0.160 61.327 61.300 -0.221 0.000 1.129 460 I CB 0.014 37.811 38.000 -0.339 0.000 1.008 460 I HN -0.010 nan 8.210 nan 0.000 0.413 461 G N 0.432 109.131 108.800 -0.169 0.000 2.148 461 G HA2 -0.252 3.708 3.960 0.001 0.000 0.203 461 G HA3 -0.252 3.708 3.960 0.001 0.000 0.203 461 G C -0.148 174.615 174.900 -0.229 0.000 0.993 461 G CA -0.489 44.500 45.100 -0.186 0.000 0.661 461 G HN 0.403 nan 8.290 nan 0.000 0.518 462 Y N 0.489 120.735 120.300 -0.090 0.000 2.397 462 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 462 Y C 1.663 177.539 175.900 -0.039 0.000 1.213 462 Y CA 0.314 58.382 58.100 -0.053 0.000 1.391 462 Y CB 0.802 39.238 38.460 -0.039 0.000 1.293 462 Y HN -0.070 nan 8.280 nan 0.000 0.557 463 K N 1.360 121.841 120.400 0.136 0.000 2.425 463 K HA 0.204 4.524 4.320 0.001 0.000 0.201 463 K C -0.438 176.195 176.600 0.055 0.000 1.128 463 K CA 0.328 56.652 56.287 0.061 0.000 1.000 463 K CB 0.724 33.237 32.500 0.022 0.000 0.961 463 K HN 0.626 nan 8.250 nan 0.000 0.555 464 K N -0.118 120.339 120.400 0.094 0.000 2.480 464 K HA 0.764 5.084 4.320 0.001 0.000 0.258 464 K C -1.200 175.443 176.600 0.071 0.000 0.990 464 K CA -0.954 55.365 56.287 0.053 0.000 0.857 464 K CB 2.512 35.048 32.500 0.060 0.000 1.384 464 K HN -0.037 nan 8.250 nan 0.000 0.446 465 A N 1.022 123.867 122.820 0.042 0.000 2.612 465 A HA 0.648 4.969 4.320 0.001 0.000 0.293 465 A C -1.726 175.984 177.584 0.211 0.000 1.075 465 A CA -0.773 51.317 52.037 0.089 0.000 0.680 465 A CB 1.222 20.279 19.000 0.094 0.000 1.279 465 A HN 0.903 nan 8.150 nan 0.000 0.411 466 H N -0.573 118.623 119.070 0.211 0.000 2.977 466 H HA 0.894 5.450 4.556 0.001 0.000 0.350 466 H C -0.854 174.555 175.328 0.134 0.000 1.238 466 H CA -0.586 55.622 56.048 0.267 0.000 1.124 466 H CB 1.693 31.533 29.762 0.130 0.000 1.866 466 H HN 1.409 nan 8.280 nan 0.000 0.550 467 A N 1.573 124.425 122.820 0.054 0.000 2.449 467 A HA 0.596 4.916 4.320 0.001 0.000 0.302 467 A C -0.724 176.823 177.584 -0.062 0.000 1.048 467 A CA -0.989 50.827 52.037 -0.370 0.000 0.708 467 A CB 1.618 19.720 19.000 -1.497 0.000 1.274 467 A HN 0.686 nan 8.150 nan 0.000 0.410 468 R N 1.163 121.639 120.500 -0.041 0.000 2.338 468 R HA 0.670 5.011 4.340 0.001 0.000 0.317 468 R C -1.270 175.045 176.300 0.025 0.000 0.968 468 R CA -0.166 55.966 56.100 0.054 0.000 0.849 468 R CB 1.232 31.559 30.300 0.045 0.000 1.128 468 R HN 0.635 nan 8.270 nan 0.000 0.448 469 I N 3.680 124.324 120.570 0.124 0.000 2.533 469 I HA 0.281 4.452 4.170 0.001 0.000 0.290 469 I C -0.114 176.142 176.117 0.232 0.000 1.056 469 I CA -0.896 60.473 61.300 0.115 0.000 1.057 469 I CB 2.037 40.013 38.000 -0.040 0.000 1.240 469 I HN 0.345 nan 8.210 nan 0.000 0.423 470 L N 5.202 126.557 121.223 0.220 0.000 2.426 470 L HA 0.163 4.504 4.340 0.001 0.000 0.271 470 L C 1.469 178.510 176.870 0.285 0.000 1.169 470 L CA 0.062 55.062 54.840 0.267 0.000 0.836 470 L CB 0.713 42.949 42.059 0.296 0.000 1.112 470 L HN 0.737 nan 8.230 nan 0.000 0.465 471 E N 1.653 122.062 120.200 0.347 0.000 2.187 471 E HA -0.255 4.096 4.350 0.001 0.000 0.199 471 E C 1.324 178.054 176.600 0.217 0.000 1.004 471 E CA 1.597 58.202 56.400 0.340 0.000 0.813 471 E CB -0.022 29.895 29.700 0.363 0.000 0.736 471 E HN 0.692 nan 8.360 nan 0.000 0.468 472 N N 0.563 119.400 118.700 0.229 0.000 2.422 472 N HA -0.108 4.632 4.740 0.001 0.000 0.181 472 N C 0.513 176.149 175.510 0.210 0.000 1.080 472 N CA 0.349 53.538 53.050 0.230 0.000 0.893 472 N CB -0.145 38.500 38.487 0.264 0.000 0.973 472 N HN -0.073 nan 8.380 nan 0.000 0.456 473 N N 1.501 120.256 118.700 0.092 0.000 3.050 473 N HA 0.022 4.762 4.740 0.001 0.000 0.289 473 N C 0.939 176.265 175.510 -0.306 0.000 1.209 473 N CA -0.320 52.532 53.050 -0.330 0.000 1.154 473 N CB -0.252 38.045 38.487 -0.318 0.000 1.444 473 N HN 0.308 nan 8.380 nan 0.000 0.529 474 I N 2.006 122.439 120.570 -0.228 0.000 2.361 474 I HA -0.161 4.009 4.170 0.001 0.000 0.251 474 I C 1.793 177.773 176.117 -0.229 0.000 1.133 474 I CA 1.478 62.682 61.300 -0.160 0.000 1.413 474 I CB 0.165 38.126 38.000 -0.065 0.000 1.073 474 I HN 0.268 nan 8.210 nan 0.000 0.424 475 R N -0.137 120.158 120.500 -0.342 0.000 2.115 475 R HA -0.080 4.260 4.340 0.001 0.000 0.226 475 R C 2.548 178.618 176.300 -0.383 0.000 1.100 475 R CA 1.343 57.231 56.100 -0.353 0.000 0.980 475 R CB -0.471 29.564 30.300 -0.442 0.000 0.875 475 R HN 0.489 nan 8.270 nan 0.000 0.445 476 S N 0.716 116.165 115.700 -0.418 0.000 2.377 476 S HA -0.032 4.439 4.470 0.001 0.000 0.223 476 S C 1.953 176.433 174.600 -0.201 0.000 1.030 476 S CA 0.629 58.646 58.200 -0.305 0.000 0.970 476 S CB -0.047 63.004 63.200 -0.249 0.000 0.830 476 S HN 0.183 nan 8.310 nan 0.000 0.473 477 I N 1.421 121.837 120.570 -0.256 0.000 2.151 477 I HA -0.237 3.933 4.170 0.001 0.000 0.243 477 I C 2.608 178.597 176.117 -0.214 0.000 1.080 477 I CA 1.522 62.636 61.300 -0.309 0.000 1.339 477 I CB -0.305 37.560 38.000 -0.224 0.000 1.039 477 I HN 0.303 nan 8.210 nan 0.000 0.409 478 K N 0.536 120.822 120.400 -0.190 0.000 2.057 478 K HA -0.175 4.146 4.320 0.001 0.000 0.207 478 K C 2.160 178.635 176.600 -0.209 0.000 1.049 478 K CA 1.208 57.398 56.287 -0.163 0.000 0.931 478 K CB -0.273 32.131 32.500 -0.159 0.000 0.714 478 K HN 0.308 nan 8.250 nan 0.000 0.440 479 L N 0.204 121.246 121.223 -0.301 0.000 1.971 479 L HA -0.240 4.100 4.340 0.001 0.000 0.215 479 L C 2.072 178.676 176.870 -0.444 0.000 1.072 479 L CA 1.701 56.280 54.840 -0.435 0.000 0.758 479 L CB -0.207 41.486 42.059 -0.610 0.000 0.889 479 L HN 0.089 nan 8.230 nan 0.000 0.433 480 F N 0.274 120.006 119.950 -0.365 0.000 2.206 480 F HA -0.135 4.393 4.527 0.001 0.000 0.298 480 F C 2.555 178.313 175.800 -0.070 0.000 1.090 480 F CA 1.276 59.011 58.000 -0.442 0.000 1.323 480 F CB -0.342 38.158 39.000 -0.834 0.000 1.028 480 F HN 0.137 nan 8.300 nan 0.000 0.492 481 E N -0.184 120.074 120.200 0.096 0.000 2.153 481 E HA -0.187 4.163 4.350 0.001 0.000 0.194 481 E C 2.263 178.913 176.600 0.083 0.000 0.988 481 E CA 1.427 57.912 56.400 0.141 0.000 0.811 481 E CB -0.347 29.407 29.700 0.090 0.000 0.746 481 E HN 0.393 nan 8.360 nan 0.000 0.466 482 S N 0.629 116.324 115.700 -0.007 0.000 2.474 482 S HA -0.066 4.405 4.470 0.001 0.000 0.235 482 S C 1.708 176.315 174.600 0.013 0.000 0.997 482 S CA 0.600 58.782 58.200 -0.031 0.000 0.949 482 S CB -0.152 62.976 63.200 -0.120 0.000 0.766 482 S HN 0.189 nan 8.310 nan 0.000 0.517 483 L N 0.768 122.043 121.223 0.087 0.000 2.700 483 L HA 0.422 4.762 4.340 0.001 0.000 0.234 483 L C 1.667 178.675 176.870 0.230 0.000 1.156 483 L CA 0.229 55.166 54.840 0.163 0.000 0.946 483 L CB -0.152 42.047 42.059 0.233 0.000 1.216 483 L HN 0.550 nan 8.230 nan 0.000 0.493 484 G N -0.341 108.581 108.800 0.204 0.000 2.176 484 G HA2 -0.298 3.662 3.960 0.001 0.000 0.253 484 G HA3 -0.298 3.662 3.960 0.001 0.000 0.253 484 G C 0.226 175.222 174.900 0.159 0.000 0.979 484 G CA -0.451 44.729 45.100 0.133 0.000 0.641 484 G HN 0.204 nan 8.290 nan 0.000 0.530 485 F N 0.821 120.850 119.950 0.131 0.000 2.506 485 F HA 0.478 5.005 4.527 0.000 0.000 0.351 485 F C 0.988 176.913 175.800 0.207 0.000 1.136 485 F CA 0.711 58.823 58.000 0.186 0.000 1.298 485 F CB 0.816 39.972 39.000 0.261 0.000 1.145 485 F HN 0.050 nan 8.300 nan 0.000 0.593 486 K N 3.488 124.094 120.400 0.343 0.000 2.426 486 K HA 0.218 4.539 4.320 0.001 0.000 0.254 486 K C -0.797 175.813 176.600 0.016 0.000 0.936 486 K CA -0.923 55.466 56.287 0.169 0.000 0.801 486 K CB 1.275 33.808 32.500 0.056 0.000 1.139 486 K HN 0.519 nan 8.250 nan 0.000 0.424 487 K N 2.556 122.798 120.400 -0.265 0.000 2.453 487 K HA -0.031 4.289 4.320 0.001 0.000 0.280 487 K C -0.251 176.166 176.600 -0.306 0.000 1.045 487 K CA 0.749 56.594 56.287 -0.738 0.000 1.059 487 K CB 0.627 32.644 32.500 -0.805 0.000 0.901 487 K HN 0.676 nan 8.250 nan 0.000 0.475 488 T N 3.494 117.925 114.554 -0.205 0.000 3.019 488 T HA 0.115 4.465 4.350 0.001 0.000 0.247 488 T C -0.524 174.175 174.700 -0.001 0.000 0.992 488 T CA 0.212 62.270 62.100 -0.070 0.000 1.036 488 T CB 0.283 69.128 68.868 -0.038 0.000 1.063 488 T HN 0.579 nan 8.240 nan 0.000 0.476 489 K N 1.095 121.537 120.400 0.069 0.000 2.598 489 K HA 0.263 4.583 4.320 0.001 0.000 0.271 489 K C -1.642 175.036 176.600 0.130 0.000 0.947 489 K CA -0.608 55.730 56.287 0.086 0.000 0.854 489 K CB 1.603 34.096 32.500 -0.011 0.000 1.401 489 K HN -0.110 nan 8.250 nan 0.000 0.415 490 K N 1.080 121.458 120.400 -0.037 0.000 2.382 490 K HA 0.117 4.437 4.320 0.001 0.000 0.275 490 K C 0.471 176.894 176.600 -0.294 0.000 1.009 490 K CA 0.388 56.416 56.287 -0.431 0.000 0.970 490 K CB 0.961 33.182 32.500 -0.465 0.000 0.934 490 K HN 0.755 nan 8.250 nan 0.000 0.479 491 G N 2.798 111.380 108.800 -0.364 0.000 3.022 491 G HA2 0.187 4.147 3.960 0.001 0.000 0.157 491 G HA3 0.187 4.147 3.960 0.001 0.000 0.157 491 G C -0.221 174.497 174.900 -0.303 0.000 1.468 491 G CA -0.364 44.580 45.100 -0.261 0.000 1.058 491 G HN 0.541 nan 8.290 nan 0.000 0.581 492 R N 0.103 120.401 120.500 -0.336 0.000 2.652 492 R HA 0.298 4.638 4.340 0.001 0.000 0.272 492 R C 0.036 176.196 176.300 -0.234 0.000 1.162 492 R CA -0.391 55.513 56.100 -0.326 0.000 1.199 492 R CB 0.341 30.272 30.300 -0.615 0.000 1.166 492 R HN 0.539 nan 8.270 nan 0.000 0.597 493 E N 0.958 121.120 120.200 -0.064 0.000 2.653 493 E HA -0.240 4.111 4.350 0.001 0.000 0.264 493 E C -0.344 176.263 176.600 0.011 0.000 0.949 493 E CA 0.855 57.248 56.400 -0.011 0.000 0.953 493 E CB -0.041 29.714 29.700 0.091 0.000 0.925 493 E HN 0.569 nan 8.360 nan 0.000 0.475 494 N N 1.623 120.288 118.700 -0.058 0.000 2.732 494 N HA -0.278 4.462 4.740 0.001 0.000 0.250 494 N C -0.602 174.902 175.510 -0.010 0.000 1.097 494 N CA 0.736 53.798 53.050 0.021 0.000 0.812 494 N CB -0.446 38.117 38.487 0.127 0.000 1.148 494 N HN 0.555 nan 8.380 nan 0.000 0.572 495 E N -0.274 119.779 120.200 -0.245 0.000 2.222 495 E HA 0.444 4.794 4.350 0.001 0.000 0.267 495 E C -1.367 174.934 176.600 -0.498 0.000 0.884 495 E CA -0.716 55.571 56.400 -0.187 0.000 0.764 495 E CB 1.144 30.748 29.700 -0.160 0.000 1.169 495 E HN 0.148 nan 8.360 nan 0.000 0.413 496 W N 3.977 125.327 121.300 0.083 0.000 2.819 496 W HA 0.427 5.088 4.660 0.000 0.000 0.337 496 W C -0.561 176.009 176.519 0.086 0.000 1.077 496 W CA -0.797 56.577 57.345 0.049 0.000 1.226 496 W CB 1.179 30.679 29.460 0.068 0.000 1.419 496 W HN 0.303 nan 8.180 nan 0.000 0.502 497 I N 2.914 123.615 120.570 0.218 0.000 2.353 497 I HA 0.292 4.462 4.170 0.001 0.000 0.293 497 I C -0.813 175.356 176.117 0.086 0.000 0.992 497 I CA -1.645 59.752 61.300 0.162 0.000 1.268 497 I CB -0.051 37.957 38.000 0.014 0.000 1.387 497 I HN 0.388 nan 8.210 nan 0.000 0.478 498 Y N 3.969 124.346 120.300 0.128 0.000 2.376 498 Y HA 0.440 4.991 4.550 0.001 0.000 0.340 498 Y C 0.299 176.397 175.900 0.330 0.000 0.965 498 Y CA -0.622 57.587 58.100 0.182 0.000 1.078 498 Y CB 1.969 40.498 38.460 0.115 0.000 1.193 498 Y HN 0.516 nan 8.280 nan 0.000 0.452 499 E N 1.911 122.314 120.200 0.338 0.000 2.299 499 E HA 0.710 5.060 4.350 0.001 0.000 0.265 499 E C -1.545 174.968 176.600 -0.146 0.000 0.911 499 E CA -1.174 55.322 56.400 0.159 0.000 0.789 499 E CB 3.433 33.172 29.700 0.065 0.000 1.246 499 E HN 0.296 nan 8.360 nan 0.000 0.427 500 V N 1.658 121.309 119.914 -0.438 0.000 2.925 500 V HA 0.299 4.419 4.120 0.001 0.000 0.311 500 V C -1.520 174.404 176.094 -0.284 0.000 1.104 500 V CA -0.732 61.230 62.300 -0.562 0.000 0.954 500 V CB 2.350 33.401 31.823 -1.286 0.000 1.022 500 V HN 0.656 nan 8.190 nan 0.000 0.427 501 N N 4.401 122.992 118.700 -0.183 0.000 2.455 501 N HA 0.530 5.271 4.740 0.001 0.000 0.280 501 N C -0.711 174.742 175.510 -0.095 0.000 1.055 501 N CA -0.580 52.411 53.050 -0.099 0.000 0.961 501 N CB 1.198 39.648 38.487 -0.061 0.000 1.121 501 N HN 0.403 nan 8.380 nan 0.000 0.476 502 L N 0.000 121.192 121.223 -0.052 0.000 2.949 502 L HA 0.000 4.340 4.340 0.001 0.000 0.249 502 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 502 L CB 0.000 42.069 42.059 0.016 0.000 0.961 502 L HN 0.000 nan 8.230 nan 0.000 0.502