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_C DATA FIRST_RESID 349 DATA SEQUENCE DSKIIIRQIT DNDLELLXAW RSNPLIYKFF YIQKEPLKWE EHYSWWXSRE DATA SEQUENCE NRVDWIILLR ENNTIRKVGS VNVSQLNTDN PEIGILIGEF FLWGKHIGRH DATA SEQUENCE SVSLVLKWLK NIGYKKAHAR ILENNIRSIK LFESLGFKKT KKGRENEWIY DATA SEQUENCE EVNL 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 349 D HA 0.000 nan 4.640 nan 0.000 0.175 349 D C 0.000 176.294 176.300 -0.010 0.000 2.045 349 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 349 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 350 S N 0.352 116.040 115.700 -0.019 0.000 2.779 350 S HA 0.536 5.005 4.470 -0.001 0.000 0.293 350 S C -1.289 173.282 174.600 -0.048 0.000 1.150 350 S CA -0.644 57.538 58.200 -0.029 0.000 1.057 350 S CB 0.660 63.840 63.200 -0.032 0.000 1.021 350 S HN 0.435 nan 8.310 nan 0.000 0.485 351 K N 4.587 124.959 120.400 -0.046 0.000 2.546 351 K HA 0.493 4.813 4.320 -0.001 0.000 0.264 351 K C -1.836 174.737 176.600 -0.046 0.000 0.937 351 K CA -0.560 55.690 56.287 -0.061 0.000 0.833 351 K CB 1.497 33.980 32.500 -0.028 0.000 1.378 351 K HN 0.632 nan 8.250 nan 0.000 0.432 352 I N 4.025 124.558 120.570 -0.062 0.000 2.441 352 I HA 0.447 4.617 4.170 -0.001 0.000 0.295 352 I C -0.506 175.642 176.117 0.052 0.000 0.994 352 I CA -0.789 60.511 61.300 0.001 0.000 1.144 352 I CB 1.541 39.547 38.000 0.010 0.000 1.314 352 I HN 0.449 nan 8.210 nan 0.000 0.445 353 I N 6.860 127.459 120.570 0.048 0.000 2.569 353 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 353 I C -0.611 175.530 176.117 0.040 0.000 1.088 353 I CA -0.561 60.766 61.300 0.044 0.000 1.047 353 I CB 1.952 39.981 38.000 0.049 0.000 1.237 353 I HN 0.394 nan 8.210 nan 0.000 0.421 354 I N 4.055 124.622 120.570 -0.005 0.000 2.377 354 I HA 0.786 4.956 4.170 -0.001 0.000 0.293 354 I C -0.502 175.693 176.117 0.130 0.000 0.987 354 I CA -0.489 60.813 61.300 0.003 0.000 1.185 354 I CB 1.460 39.299 38.000 -0.269 0.000 1.341 354 I HN 0.673 nan 8.210 nan 0.000 0.455 355 R N 3.493 124.158 120.500 0.275 0.000 2.771 355 R HA 0.499 4.839 4.340 -0.001 0.000 0.274 355 R C -1.179 175.336 176.300 0.357 0.000 0.987 355 R CA -0.914 55.375 56.100 0.314 0.000 0.908 355 R CB 1.306 31.711 30.300 0.175 0.000 1.213 355 R HN 0.661 nan 8.270 nan 0.000 0.468 356 Q N 2.118 122.032 119.800 0.190 0.000 2.364 356 Q HA 0.164 4.504 4.340 -0.001 0.000 0.267 356 Q C 0.396 176.422 176.000 0.044 0.000 0.999 356 Q CA -0.266 55.498 55.803 -0.064 0.000 0.886 356 Q CB 0.719 29.349 28.738 -0.180 0.000 1.243 356 Q HN 0.573 nan 8.270 nan 0.000 0.415 357 I N -0.679 119.922 120.570 0.052 0.000 2.892 357 I HA 0.151 4.321 4.170 -0.001 0.000 0.287 357 I C 0.297 176.483 176.117 0.116 0.000 1.205 357 I CA -0.309 61.057 61.300 0.111 0.000 1.409 357 I CB 0.473 38.572 38.000 0.166 0.000 1.367 357 I HN 0.513 nan 8.210 nan 0.000 0.597 358 T N -0.058 114.520 114.554 0.039 0.000 2.942 358 T HA 0.288 4.638 4.350 -0.001 0.000 0.289 358 T C 0.508 175.079 174.700 -0.216 0.000 1.044 358 T CA -0.271 61.845 62.100 0.026 0.000 1.023 358 T CB 1.788 70.684 68.868 0.046 0.000 1.123 358 T HN 0.828 nan 8.240 nan 0.000 0.512 359 D N 1.323 121.588 120.400 -0.225 0.000 4.742 359 D HA -0.299 4.341 4.640 -0.001 0.000 0.284 359 D C 1.501 177.685 176.300 -0.193 0.000 1.470 359 D CA 2.761 56.621 54.000 -0.233 0.000 0.932 359 D CB -0.419 40.395 40.800 0.024 0.000 0.901 359 D HN 0.766 nan 8.370 nan 0.000 0.689 360 N N -0.228 118.417 118.700 -0.092 0.000 2.453 360 N HA -0.045 4.694 4.740 -0.001 0.000 0.183 360 N C 0.449 175.915 175.510 -0.074 0.000 1.041 360 N CA 0.927 53.939 53.050 -0.063 0.000 0.900 360 N CB 0.172 38.641 38.487 -0.030 0.000 0.961 360 N HN 0.328 nan 8.380 nan 0.000 0.443 361 D N -0.321 120.021 120.400 -0.097 0.000 2.339 361 D HA 0.092 4.732 4.640 -0.001 0.000 0.217 361 D C 1.604 177.863 176.300 -0.069 0.000 1.050 361 D CA 0.073 54.024 54.000 -0.081 0.000 0.856 361 D CB 0.260 41.040 40.800 -0.033 0.000 0.922 361 D HN 0.287 nan 8.370 nan 0.000 0.518 362 L N 0.631 121.820 121.223 -0.057 0.000 2.056 362 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 362 L C 2.137 179.154 176.870 0.246 0.000 1.078 362 L CA 1.219 56.128 54.840 0.115 0.000 0.749 362 L CB -0.185 41.912 42.059 0.063 0.000 0.901 362 L HN -0.116 nan 8.230 nan 0.000 0.433 363 E N 0.040 120.318 120.200 0.131 0.000 2.110 363 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 363 E C 1.935 178.463 176.600 -0.120 0.000 0.988 363 E CA 1.086 57.513 56.400 0.043 0.000 0.804 363 E CB -0.284 29.384 29.700 -0.054 0.000 0.745 363 E HN 0.244 nan 8.360 nan 0.000 0.458 364 L N 0.426 121.513 121.223 -0.227 0.000 2.056 364 L HA 0.026 4.365 4.340 -0.001 0.000 0.207 364 L C 0.973 177.431 176.870 -0.688 0.000 1.078 364 L CA 0.992 55.516 54.840 -0.526 0.000 0.749 364 L CB -0.378 41.314 42.059 -0.612 0.000 0.901 364 L HN 0.149 nan 8.230 nan 0.000 0.433 368 W N 1.654 123.002 121.300 0.081 0.000 2.354 368 W HA -0.001 4.659 4.660 -0.001 0.000 0.315 368 W C 2.226 178.850 176.519 0.175 0.000 1.206 368 W CA 1.581 58.994 57.345 0.112 0.000 1.290 368 W CB -0.713 28.809 29.460 0.102 0.000 1.152 368 W HN 0.382 nan 8.180 nan 0.000 0.489 369 R N -0.022 120.729 120.500 0.418 0.000 2.235 369 R HA -0.034 4.306 4.340 -0.001 0.000 0.213 369 R C 1.862 178.415 176.300 0.421 0.000 1.059 369 R CA 1.139 57.514 56.100 0.458 0.000 0.997 369 R CB -0.356 30.121 30.300 0.295 0.000 0.884 369 R HN -0.029 nan 8.270 nan 0.000 0.462 370 S N 0.465 116.347 115.700 0.303 0.000 2.548 370 S HA 0.017 4.486 4.470 -0.001 0.000 0.215 370 S C 0.531 175.365 174.600 0.391 0.000 0.976 370 S CA -0.237 58.156 58.200 0.322 0.000 0.908 370 S CB -0.026 63.272 63.200 0.163 0.000 0.781 370 S HN 0.228 nan 8.310 nan 0.000 0.519 371 N N 3.090 121.964 118.700 0.290 0.000 2.405 371 N HA 0.120 4.860 4.740 -0.001 0.000 0.260 371 N C -1.877 173.463 175.510 -0.283 0.000 1.152 371 N CA -1.792 51.329 53.050 0.118 0.000 0.948 371 N CB 1.309 39.946 38.487 0.251 0.000 1.111 371 N HN 0.024 nan 8.380 nan 0.000 0.485 372 P HA -0.163 nan 4.420 nan 0.000 0.218 372 P C 1.511 178.398 177.300 -0.687 0.000 1.146 372 P CA 0.535 62.854 63.100 -1.301 0.000 0.813 372 P CB 0.473 31.767 31.700 -0.677 0.000 0.778 373 L N -1.122 119.908 121.223 -0.323 0.000 2.191 373 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 373 L C 2.458 179.388 176.870 0.100 0.000 1.103 373 L CA 1.484 56.256 54.840 -0.114 0.000 0.769 373 L CB -1.244 40.731 42.059 -0.139 0.000 0.908 373 L HN -0.002 nan 8.230 nan 0.000 0.438 374 I N -2.264 118.326 120.570 0.033 0.000 2.729 374 I HA -0.206 3.964 4.170 -0.001 0.000 0.256 374 I C 2.277 178.111 176.117 -0.471 0.000 1.115 374 I CA 0.475 61.792 61.300 0.029 0.000 1.446 374 I CB -0.383 37.684 38.000 0.112 0.000 1.176 374 I HN 0.214 nan 8.210 nan 0.000 0.446 375 Y N 2.300 122.309 120.300 -0.484 0.000 2.571 375 Y HA -0.034 4.515 4.550 -0.001 0.000 0.294 375 Y C 2.205 177.836 175.900 -0.448 0.000 1.141 375 Y CA 0.411 58.102 58.100 -0.683 0.000 1.308 375 Y CB -0.838 37.522 38.460 -0.167 0.000 1.002 375 Y HN 0.107 nan 8.280 nan 0.000 0.551 376 K N 0.083 120.220 120.400 -0.439 0.000 2.362 376 K HA -0.175 4.144 4.320 -0.001 0.000 0.202 376 K C 0.352 176.627 176.600 -0.542 0.000 1.045 376 K CA 1.613 57.614 56.287 -0.476 0.000 0.936 376 K CB -0.686 31.410 32.500 -0.674 0.000 0.747 376 K HN 0.372 nan 8.250 nan 0.000 0.467 377 F N 0.472 120.328 119.950 -0.156 0.000 2.695 377 F HA 0.350 4.877 4.527 -0.001 0.000 0.303 377 F C 0.109 176.025 175.800 0.193 0.000 1.091 377 F CA -0.843 57.130 58.000 -0.045 0.000 1.300 377 F CB 0.103 39.051 39.000 -0.086 0.000 1.071 377 F HN -0.165 nan 8.300 nan 0.000 0.578 378 F N -1.152 118.946 119.950 0.246 0.000 2.436 378 F HA 0.181 4.708 4.527 -0.001 0.000 0.340 378 F C 1.433 177.345 175.800 0.186 0.000 1.113 378 F CA -1.431 56.696 58.000 0.211 0.000 1.022 378 F CB 0.891 39.997 39.000 0.177 0.000 1.128 378 F HN -0.124 nan 8.300 nan 0.000 0.466 379 Y N 3.026 123.492 120.300 0.276 0.000 1.967 379 Y HA -0.348 4.202 4.550 -0.001 0.000 0.255 379 Y C 1.738 177.712 175.900 0.123 0.000 1.197 379 Y CA 2.299 60.494 58.100 0.158 0.000 1.088 379 Y CB -0.280 38.239 38.460 0.099 0.000 0.917 379 Y HN 0.517 nan 8.280 nan 0.000 0.497 380 I N 0.014 120.505 120.570 -0.132 0.000 4.035 380 I HA 0.115 4.284 4.170 -0.001 0.000 0.321 380 I C 0.664 176.720 176.117 -0.101 0.000 1.289 380 I CA 0.307 61.421 61.300 -0.310 0.000 1.236 380 I CB -0.311 37.562 38.000 -0.211 0.000 1.076 380 I HN 0.291 nan 8.210 nan 0.000 0.418 381 Q N 1.512 121.318 119.800 0.009 0.000 2.300 381 Q HA 0.019 4.358 4.340 -0.001 0.000 0.280 381 Q C 0.263 176.201 176.000 -0.103 0.000 1.033 381 Q CA 0.663 56.430 55.803 -0.059 0.000 0.903 381 Q CB 0.512 29.241 28.738 -0.014 0.000 1.195 381 Q HN 0.224 nan 8.270 nan 0.000 0.386 382 K N 2.610 122.894 120.400 -0.194 0.000 2.517 382 K HA 0.233 4.552 4.320 -0.001 0.000 0.210 382 K C -0.579 175.950 176.600 -0.119 0.000 1.166 382 K CA 0.012 56.262 56.287 -0.062 0.000 1.030 382 K CB 1.235 33.722 32.500 -0.022 0.000 0.974 382 K HN 0.526 nan 8.250 nan 0.000 0.585 383 E N 1.070 121.001 120.200 -0.448 0.000 2.413 383 E HA 0.330 4.679 4.350 -0.001 0.000 0.277 383 E C -2.878 173.415 176.600 -0.512 0.000 0.958 383 E CA -2.095 54.134 56.400 -0.285 0.000 0.779 383 E CB 2.313 31.942 29.700 -0.118 0.000 1.278 383 E HN -0.178 nan 8.360 nan 0.000 0.456 384 P HA 0.088 nan 4.420 nan 0.000 0.270 384 P C -0.079 177.188 177.300 -0.055 0.000 1.223 384 P CA -0.530 62.559 63.100 -0.018 0.000 0.785 384 P CB 0.540 32.312 31.700 0.119 0.000 0.923 385 L N 1.861 123.073 121.223 -0.019 0.000 2.453 385 L HA 0.197 4.537 4.340 -0.001 0.000 0.261 385 L C 1.185 178.083 176.870 0.047 0.000 1.179 385 L CA 0.324 55.161 54.840 -0.005 0.000 0.813 385 L CB -0.411 41.632 42.059 -0.027 0.000 1.110 385 L HN 0.357 nan 8.230 nan 0.000 0.466 386 K N 1.575 122.021 120.400 0.078 0.000 2.156 386 K HA 0.094 4.414 4.320 -0.001 0.000 0.250 386 K C 0.702 177.434 176.600 0.219 0.000 0.955 386 K CA -0.683 55.687 56.287 0.138 0.000 0.855 386 K CB 1.679 34.247 32.500 0.114 0.000 1.101 386 K HN 0.661 nan 8.250 nan 0.000 0.434 387 W N 3.960 125.315 121.300 0.091 0.000 2.355 387 W HA -0.224 4.435 4.660 -0.001 0.000 0.309 387 W C 1.437 178.086 176.519 0.216 0.000 1.206 387 W CA 2.102 59.533 57.345 0.143 0.000 1.284 387 W CB 0.212 29.716 29.460 0.074 0.000 1.145 387 W HN 0.786 nan 8.180 nan 0.000 0.502 388 E N 0.920 121.210 120.200 0.150 0.000 2.070 388 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 388 E C 1.606 178.215 176.600 0.016 0.000 1.004 388 E CA 2.040 58.478 56.400 0.063 0.000 0.805 388 E CB -1.188 28.593 29.700 0.136 0.000 0.744 388 E HN 0.510 nan 8.360 nan 0.000 0.451 389 E N 0.175 120.411 120.200 0.061 0.000 2.051 389 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 389 E C 2.244 178.906 176.600 0.104 0.000 0.991 389 E CA 1.493 57.938 56.400 0.074 0.000 0.799 389 E CB -0.392 29.356 29.700 0.081 0.000 0.748 389 E HN 0.395 nan 8.360 nan 0.000 0.449 390 H N -0.165 118.889 119.070 -0.028 0.000 2.321 390 H HA -0.178 4.378 4.556 -0.001 0.000 0.300 390 H C 1.861 177.205 175.328 0.027 0.000 1.087 390 H CA 1.554 57.602 56.048 -0.000 0.000 1.319 390 H CB -0.258 29.472 29.762 -0.054 0.000 1.379 390 H HN 0.157 nan 8.280 nan 0.000 0.501 391 Y N 0.212 120.179 120.300 -0.555 0.000 2.352 391 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 391 Y C 2.744 178.549 175.900 -0.158 0.000 1.136 391 Y CA 1.399 59.149 58.100 -0.585 0.000 1.227 391 Y CB -0.598 37.276 38.460 -0.976 0.000 0.991 391 Y HN 0.222 nan 8.280 nan 0.000 0.545 392 S N -0.810 114.821 115.700 -0.114 0.000 2.355 392 S HA -0.222 4.248 4.470 -0.001 0.000 0.222 392 S C 1.743 176.294 174.600 -0.081 0.000 1.031 392 S CA 1.272 59.406 58.200 -0.110 0.000 0.993 392 S CB -0.758 62.429 63.200 -0.022 0.000 0.859 392 S HN 0.751 nan 8.310 nan 0.000 0.453 393 W N 2.539 123.756 121.300 -0.139 0.000 2.321 393 W HA -0.089 4.570 4.660 -0.001 0.000 0.306 393 W C 1.116 177.562 176.519 -0.123 0.000 1.217 393 W CA 1.052 58.330 57.345 -0.111 0.000 1.257 393 W CB -0.509 28.912 29.460 -0.066 0.000 1.145 393 W HN 0.377 nan 8.180 nan 0.000 0.509 397 R N 2.621 122.764 120.500 -0.596 0.000 2.543 397 R HA 0.452 4.792 4.340 -0.001 0.000 0.277 397 R C 0.090 176.164 176.300 -0.376 0.000 1.074 397 R CA 0.284 56.046 56.100 -0.563 0.000 1.076 397 R CB 0.351 30.187 30.300 -0.773 0.000 0.993 397 R HN 0.538 nan 8.270 nan 0.000 0.459 398 E N 1.606 121.651 120.200 -0.259 0.000 2.378 398 E HA 0.134 4.483 4.350 -0.001 0.000 0.283 398 E C -0.953 175.584 176.600 -0.105 0.000 0.979 398 E CA -1.105 55.191 56.400 -0.173 0.000 0.795 398 E CB 0.996 30.610 29.700 -0.145 0.000 1.221 398 E HN 0.454 nan 8.360 nan 0.000 0.428 399 N N 0.933 119.593 118.700 -0.065 0.000 2.735 399 N HA -0.231 4.509 4.740 -0.001 0.000 0.248 399 N C -0.941 174.570 175.510 0.001 0.000 1.083 399 N CA 1.856 54.901 53.050 -0.008 0.000 0.703 399 N CB -1.162 37.330 38.487 0.010 0.000 1.005 399 N HN 0.813 nan 8.380 nan 0.000 0.550 400 R N -2.521 117.953 120.500 -0.043 0.000 2.764 400 R HA 0.753 5.093 4.340 -0.001 0.000 0.270 400 R C -1.533 174.683 176.300 -0.140 0.000 1.014 400 R CA -0.900 55.169 56.100 -0.052 0.000 0.904 400 R CB 1.523 31.789 30.300 -0.057 0.000 1.236 400 R HN -0.142 nan 8.270 nan 0.000 0.466 401 V N 1.097 120.882 119.914 -0.214 0.000 2.733 401 V HA 0.374 4.494 4.120 -0.001 0.000 0.306 401 V C -1.393 174.344 176.094 -0.595 0.000 1.084 401 V CA -0.828 61.151 62.300 -0.536 0.000 0.905 401 V CB 2.072 33.356 31.823 -0.899 0.000 1.010 401 V HN 0.843 nan 8.190 nan 0.000 0.424 402 D N 3.395 123.478 120.400 -0.527 0.000 2.375 402 D HA 0.559 5.198 4.640 -0.001 0.000 0.247 402 D C -1.034 175.062 176.300 -0.340 0.000 1.061 402 D CA -0.236 53.631 54.000 -0.223 0.000 0.834 402 D CB 1.633 42.513 40.800 0.132 0.000 1.247 402 D HN 0.419 nan 8.370 nan 0.000 0.489 403 W N 2.182 123.517 121.300 0.058 0.000 2.706 403 W HA 0.471 5.130 4.660 -0.001 0.000 0.346 403 W C -0.468 176.114 176.519 0.106 0.000 1.071 403 W CA -0.809 56.564 57.345 0.046 0.000 1.206 403 W CB 1.237 30.685 29.460 -0.019 0.000 1.413 403 W HN 0.084 nan 8.180 nan 0.000 0.542 404 I N 3.211 123.989 120.570 0.347 0.000 2.440 404 I HA 0.272 4.441 4.170 -0.001 0.000 0.294 404 I C 0.170 176.437 176.117 0.249 0.000 0.995 404 I CA -0.935 60.545 61.300 0.300 0.000 1.306 404 I CB 0.886 39.040 38.000 0.257 0.000 1.407 404 I HN 0.149 nan 8.210 nan 0.000 0.501 405 I N 6.116 126.805 120.570 0.198 0.000 2.342 405 I HA 0.234 4.403 4.170 -0.001 0.000 0.291 405 I C -0.527 175.663 176.117 0.122 0.000 1.010 405 I CA -0.629 60.740 61.300 0.115 0.000 1.308 405 I CB 0.972 39.000 38.000 0.046 0.000 1.400 405 I HN 0.197 nan 8.210 nan 0.000 0.488 406 L N 7.125 128.408 121.223 0.099 0.000 2.329 406 L HA 0.492 4.831 4.340 -0.001 0.000 0.279 406 L C -0.522 176.384 176.870 0.061 0.000 1.014 406 L CA -0.537 54.359 54.840 0.093 0.000 0.814 406 L CB 1.515 43.628 42.059 0.090 0.000 1.257 406 L HN 0.402 nan 8.230 nan 0.000 0.424 407 L N 3.892 125.149 121.223 0.056 0.000 2.296 407 L HA 0.573 4.912 4.340 -0.001 0.000 0.286 407 L C -0.271 176.618 176.870 0.032 0.000 1.023 407 L CA -0.222 54.638 54.840 0.033 0.000 0.812 407 L CB 1.025 43.102 42.059 0.029 0.000 1.223 407 L HN 0.637 nan 8.230 nan 0.000 0.421 408 R N 4.391 124.902 120.500 0.018 0.000 2.295 408 R HA 0.563 4.902 4.340 -0.001 0.000 0.324 408 R C -1.266 175.039 176.300 0.008 0.000 0.968 408 R CA -0.324 55.786 56.100 0.017 0.000 0.837 408 R CB 0.865 31.175 30.300 0.017 0.000 1.133 408 R HN 0.743 nan 8.270 nan 0.000 0.450 409 E N 4.048 124.255 120.200 0.011 0.000 2.281 409 E HA 0.162 4.511 4.350 -0.001 0.000 0.266 409 E C -1.021 175.583 176.600 0.008 0.000 0.893 409 E CA -0.872 55.532 56.400 0.006 0.000 0.798 409 E CB 1.569 31.273 29.700 0.006 0.000 1.245 409 E HN 0.695 nan 8.360 nan 0.000 0.410 410 N N 3.768 122.471 118.700 0.005 0.000 2.727 410 N HA -0.213 4.526 4.740 -0.001 0.000 0.251 410 N C -0.323 175.192 175.510 0.008 0.000 1.040 410 N CA 0.753 53.807 53.050 0.005 0.000 0.712 410 N CB -0.983 37.506 38.487 0.004 0.000 0.912 410 N HN 0.793 nan 8.380 nan 0.000 0.545 411 N N -3.302 115.404 118.700 0.010 0.000 2.900 411 N HA -0.187 4.552 4.740 -0.001 0.000 0.240 411 N C 0.177 175.696 175.510 0.017 0.000 0.953 411 N CA 2.009 55.067 53.050 0.013 0.000 0.950 411 N CB -1.473 37.021 38.487 0.011 0.000 1.102 411 N HN 0.823 nan 8.380 nan 0.000 0.593 412 T N -0.736 113.828 114.554 0.018 0.000 2.795 412 T HA 0.682 5.032 4.350 -0.001 0.000 0.282 412 T C 0.343 175.060 174.700 0.028 0.000 0.980 412 T CA -0.956 61.157 62.100 0.022 0.000 1.012 412 T CB 1.628 70.509 68.868 0.022 0.000 0.936 412 T HN 0.320 nan 8.240 nan 0.000 0.457 413 I N 1.621 122.212 120.570 0.035 0.000 2.509 413 I HA 0.812 4.981 4.170 -0.001 0.000 0.293 413 I C -0.420 175.731 176.117 0.056 0.000 1.020 413 I CA -1.256 60.071 61.300 0.044 0.000 1.088 413 I CB 1.905 39.931 38.000 0.044 0.000 1.267 413 I HN 0.963 nan 8.210 nan 0.000 0.430 414 R N 3.857 124.399 120.500 0.070 0.000 2.808 414 R HA 0.603 4.943 4.340 -0.001 0.000 0.272 414 R C -1.563 174.814 176.300 0.128 0.000 0.995 414 R CA -1.126 55.030 56.100 0.093 0.000 0.917 414 R CB 1.547 31.902 30.300 0.092 0.000 1.217 414 R HN 0.617 nan 8.270 nan 0.000 0.471 415 K N 1.142 121.648 120.400 0.176 0.000 2.258 415 K HA 0.193 4.513 4.320 -0.001 0.000 0.284 415 K C 0.667 177.494 176.600 0.379 0.000 1.051 415 K CA -0.295 56.157 56.287 0.275 0.000 0.923 415 K CB 1.774 34.453 32.500 0.299 0.000 1.046 415 K HN 0.570 nan 8.250 nan 0.000 0.474 416 V N -1.008 119.059 119.914 0.255 0.000 3.485 416 V HA 0.481 4.601 4.120 -0.001 0.000 0.280 416 V C 0.542 176.396 176.094 -0.399 0.000 1.495 416 V CA 0.426 62.756 62.300 0.050 0.000 1.018 416 V CB 0.357 32.187 31.823 0.010 0.000 0.818 416 V HN 0.741 nan 8.190 nan 0.000 0.436 417 G N -0.663 107.934 108.800 -0.338 0.000 2.488 417 G HA2 0.544 4.503 3.960 -0.001 0.000 0.301 417 G HA3 0.544 4.503 3.960 -0.001 0.000 0.301 417 G C -1.657 173.228 174.900 -0.025 0.000 1.339 417 G CA 0.143 44.914 45.100 -0.549 0.000 0.803 417 G HN 0.446 nan 8.290 nan 0.000 0.482 418 S N -1.504 114.215 115.700 0.032 0.000 2.547 418 S HA 0.696 5.166 4.470 -0.001 0.000 0.281 418 S C -1.395 173.297 174.600 0.153 0.000 1.118 418 S CA -0.500 57.825 58.200 0.209 0.000 0.947 418 S CB 1.685 65.077 63.200 0.320 0.000 1.053 418 S HN 1.466 nan 8.310 nan 0.000 0.482 419 V N 4.605 124.653 119.914 0.224 0.000 2.680 419 V HA 0.850 4.970 4.120 -0.001 0.000 0.309 419 V C -1.419 174.912 176.094 0.396 0.000 1.052 419 V CA -0.634 61.798 62.300 0.221 0.000 0.908 419 V CB 1.868 33.752 31.823 0.101 0.000 1.001 419 V HN 1.062 nan 8.190 nan 0.000 0.431 420 N N 3.789 122.681 118.700 0.321 0.000 2.329 420 N HA 0.708 5.448 4.740 -0.001 0.000 0.282 420 N C -1.203 174.471 175.510 0.274 0.000 1.198 420 N CA -0.612 52.623 53.050 0.309 0.000 0.790 420 N CB 2.204 40.814 38.487 0.205 0.000 1.579 420 N HN 0.650 nan 8.380 nan 0.000 0.475 421 V N -1.418 118.646 119.914 0.251 0.000 2.540 421 V HA 0.948 5.068 4.120 -0.001 0.000 0.302 421 V C -0.162 175.995 176.094 0.105 0.000 1.035 421 V CA -0.628 61.791 62.300 0.197 0.000 0.873 421 V CB 0.626 32.649 31.823 0.334 0.000 0.992 421 V HN 1.012 nan 8.190 nan 0.000 0.428 422 S N 2.414 118.149 115.700 0.060 0.000 2.671 422 S HA 0.708 5.178 4.470 -0.001 0.000 0.299 422 S C -0.216 174.404 174.600 0.033 0.000 1.116 422 S CA -0.480 57.746 58.200 0.043 0.000 0.912 422 S CB 1.674 64.903 63.200 0.049 0.000 1.130 422 S HN 1.123 nan 8.310 nan 0.000 0.501 423 Q N -0.444 119.380 119.800 0.040 0.000 2.493 423 Q HA -0.121 4.219 4.340 -0.001 0.000 0.278 423 Q C 0.349 176.386 176.000 0.061 0.000 1.216 423 Q CA 0.556 56.392 55.803 0.055 0.000 0.875 423 Q CB -2.135 26.654 28.738 0.085 0.000 1.262 423 Q HN 0.710 nan 8.270 nan 0.000 0.468 424 L N 0.437 121.700 121.223 0.067 0.000 2.633 424 L HA -0.098 4.241 4.340 -0.001 0.000 0.235 424 L C 1.773 178.775 176.870 0.220 0.000 1.163 424 L CA 1.005 55.912 54.840 0.112 0.000 0.859 424 L CB -0.294 41.865 42.059 0.167 0.000 0.973 424 L HN 0.461 nan 8.230 nan 0.000 0.451 425 N N -1.033 117.749 118.700 0.136 0.000 2.268 425 N HA -0.013 4.727 4.740 -0.001 0.000 0.204 425 N C 0.499 176.077 175.510 0.112 0.000 1.124 425 N CA 0.289 53.406 53.050 0.111 0.000 0.838 425 N CB -0.230 38.292 38.487 0.058 0.000 0.994 425 N HN 0.219 nan 8.380 nan 0.000 0.489 426 T N -2.928 111.719 114.554 0.155 0.000 2.910 426 T HA 0.335 4.685 4.350 -0.001 0.000 0.287 426 T C 0.003 174.834 174.700 0.219 0.000 1.050 426 T CA -0.624 61.558 62.100 0.137 0.000 1.011 426 T CB 1.491 70.421 68.868 0.103 0.000 1.195 426 T HN -0.218 nan 8.240 nan 0.000 0.540 427 D N 0.480 120.974 120.400 0.156 0.000 2.378 427 D HA 0.108 4.747 4.640 -0.001 0.000 0.227 427 D C 0.252 176.671 176.300 0.198 0.000 1.012 427 D CA 0.547 54.651 54.000 0.173 0.000 0.905 427 D CB -0.175 40.676 40.800 0.084 0.000 0.895 427 D HN 0.525 nan 8.370 nan 0.000 0.532 428 N N 0.249 119.051 118.700 0.169 0.000 2.751 428 N HA 0.161 4.901 4.740 -0.001 0.000 0.234 428 N C -2.998 172.644 175.510 0.220 0.000 1.403 428 N CA -1.416 51.736 53.050 0.171 0.000 0.747 428 N CB 1.056 39.620 38.487 0.129 0.000 1.326 428 N HN -0.211 nan 8.380 nan 0.000 0.532 429 P HA 0.102 nan 4.420 nan 0.000 0.269 429 P C -0.534 176.687 177.300 -0.132 0.000 1.215 429 P CA 0.115 63.178 63.100 -0.062 0.000 0.780 429 P CB 0.818 32.346 31.700 -0.287 0.000 0.898 430 E N 2.091 122.145 120.200 -0.244 0.000 2.174 430 E HA 0.365 4.715 4.350 -0.001 0.000 0.282 430 E C -0.882 175.604 176.600 -0.190 0.000 0.992 430 E CA -0.521 55.551 56.400 -0.548 0.000 0.803 430 E CB 0.247 29.711 29.700 -0.394 0.000 1.090 430 E HN 0.302 nan 8.360 nan 0.000 0.396 431 I N 3.817 124.299 120.570 -0.145 0.000 2.336 431 I HA 0.418 4.588 4.170 -0.001 0.000 0.292 431 I C 0.531 176.662 176.117 0.023 0.000 0.991 431 I CA -0.534 60.789 61.300 0.037 0.000 1.227 431 I CB 1.820 39.933 38.000 0.188 0.000 1.366 431 I HN 0.539 nan 8.210 nan 0.000 0.466 432 G N 5.997 114.849 108.800 0.087 0.000 2.448 432 G HA2 0.748 4.707 3.960 -0.001 0.000 0.324 432 G HA3 0.748 4.707 3.960 -0.001 0.000 0.324 432 G C -1.515 173.461 174.900 0.127 0.000 1.203 432 G CA -0.415 44.737 45.100 0.087 0.000 0.954 432 G HN 0.472 nan 8.290 nan 0.000 0.480 433 I N 0.902 121.540 120.570 0.114 0.000 2.619 433 I HA 0.710 4.879 4.170 -0.001 0.000 0.292 433 I C -1.482 174.646 176.117 0.018 0.000 1.100 433 I CA -1.043 60.285 61.300 0.047 0.000 1.043 433 I CB 2.071 40.050 38.000 -0.036 0.000 1.239 433 I HN 0.466 nan 8.210 nan 0.000 0.420 434 L N 7.952 129.168 121.223 -0.012 0.000 2.470 434 L HA 0.653 4.992 4.340 -0.001 0.000 0.268 434 L C -1.773 174.974 176.870 -0.205 0.000 0.964 434 L CA -0.547 54.265 54.840 -0.047 0.000 0.839 434 L CB 1.585 43.703 42.059 0.098 0.000 1.276 434 L HN 0.574 nan 8.230 nan 0.000 0.403 435 I N 4.442 124.853 120.570 -0.265 0.000 2.330 435 I HA 0.372 4.542 4.170 -0.001 0.000 0.289 435 I C 1.147 177.048 176.117 -0.360 0.000 1.001 435 I CA 0.135 61.254 61.300 -0.301 0.000 1.193 435 I CB 1.873 39.780 38.000 -0.156 0.000 1.345 435 I HN 0.690 nan 8.210 nan 0.000 0.461 436 G N 4.406 112.628 108.800 -0.963 0.000 2.551 436 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.216 436 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.216 436 G C 0.582 175.033 174.900 -0.748 0.000 1.137 436 G CA -0.057 44.247 45.100 -1.327 0.000 0.798 436 G HN 0.550 nan 8.290 nan 0.000 0.536 437 E N -0.439 119.478 120.200 -0.472 0.000 2.200 437 E HA 0.378 4.727 4.350 -0.001 0.000 0.283 437 E C 0.128 176.467 176.600 -0.436 0.000 1.015 437 E CA -0.735 55.521 56.400 -0.239 0.000 0.819 437 E CB 0.703 30.380 29.700 -0.038 0.000 1.081 437 E HN 0.152 nan 8.360 nan 0.000 0.397 438 F N 2.517 122.218 119.950 -0.416 0.000 2.234 438 F HA 0.009 4.535 4.527 -0.001 0.000 0.296 438 F C 1.120 176.355 175.800 -0.943 0.000 1.089 438 F CA 0.566 57.943 58.000 -1.039 0.000 1.343 438 F CB 0.149 38.514 39.000 -1.058 0.000 1.040 438 F HN 0.542 nan 8.300 nan 0.000 0.498 439 F N -0.402 119.483 119.950 -0.107 0.000 2.692 439 F HA 0.166 4.693 4.527 -0.000 0.000 0.303 439 F C 1.415 177.206 175.800 -0.015 0.000 1.114 439 F CA 0.266 58.234 58.000 -0.053 0.000 1.361 439 F CB -0.540 38.443 39.000 -0.030 0.000 1.063 439 F HN -0.098 nan 8.300 nan 0.000 0.550 440 L N -1.599 119.682 121.223 0.096 0.000 2.513 440 L HA 0.075 4.414 4.340 -0.001 0.000 0.222 440 L C 0.348 177.337 176.870 0.198 0.000 1.096 440 L CA -0.209 54.702 54.840 0.119 0.000 0.857 440 L CB -0.154 41.956 42.059 0.086 0.000 1.026 440 L HN 0.053 nan 8.230 nan 0.000 0.469 441 W N 1.212 122.460 121.300 -0.086 0.000 2.295 441 W HA 0.304 4.964 4.660 -0.001 0.000 0.335 441 W C 1.469 177.942 176.519 -0.077 0.000 1.351 441 W CA 0.628 57.912 57.345 -0.101 0.000 1.273 441 W CB -0.556 28.839 29.460 -0.108 0.000 1.214 441 W HN 0.266 nan 8.180 nan 0.000 0.563 442 G N 2.107 110.966 108.800 0.098 0.000 2.194 442 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.236 442 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.236 442 G C 0.939 175.747 174.900 -0.154 0.000 0.987 442 G CA 0.216 45.318 45.100 0.002 0.000 0.635 442 G HN 0.487 nan 8.290 nan 0.000 0.520 443 K N 0.576 120.900 120.400 -0.127 0.000 2.570 443 K HA 0.297 4.616 4.320 -0.001 0.000 0.210 443 K C 0.944 177.423 176.600 -0.202 0.000 1.048 443 K CA -0.137 56.010 56.287 -0.234 0.000 1.167 443 K CB 0.086 32.534 32.500 -0.088 0.000 0.892 443 K HN 0.467 nan 8.250 nan 0.000 0.480 444 H N -1.622 117.425 119.070 -0.039 0.000 3.179 444 H HA -0.190 4.365 4.556 -0.001 0.000 0.250 444 H C 1.086 176.383 175.328 -0.052 0.000 1.142 444 H CA 0.910 56.924 56.048 -0.057 0.000 1.165 444 H CB -2.169 27.568 29.762 -0.041 0.000 1.253 444 H HN 0.235 nan 8.280 nan 0.000 0.325 445 I N 0.212 120.804 120.570 0.037 0.000 2.226 445 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 445 I C 2.781 178.884 176.117 -0.023 0.000 1.100 445 I CA 1.768 63.073 61.300 0.008 0.000 1.374 445 I CB -0.284 37.707 38.000 -0.016 0.000 1.057 445 I HN 0.448 nan 8.210 nan 0.000 0.413 446 G N 0.047 108.794 108.800 -0.090 0.000 2.421 446 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.216 446 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.216 446 G C 1.839 176.616 174.900 -0.206 0.000 1.171 446 G CA 0.767 45.759 45.100 -0.180 0.000 0.775 446 G HN 0.254 nan 8.290 nan 0.000 0.543 447 R N -0.433 119.963 120.500 -0.173 0.000 2.080 447 R HA -0.182 4.157 4.340 -0.001 0.000 0.236 447 R C 2.322 178.549 176.300 -0.121 0.000 1.137 447 R CA 2.039 58.019 56.100 -0.200 0.000 0.943 447 R CB -0.592 29.597 30.300 -0.184 0.000 0.846 447 R HN 0.528 nan 8.270 nan 0.000 0.431 448 H N -0.058 118.940 119.070 -0.120 0.000 2.319 448 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 448 H C 2.132 177.391 175.328 -0.116 0.000 1.092 448 H CA 2.444 58.435 56.048 -0.095 0.000 1.302 448 H CB -0.107 29.620 29.762 -0.058 0.000 1.373 448 H HN 0.151 nan 8.280 nan 0.000 0.497 449 S N -0.777 114.888 115.700 -0.058 0.000 2.359 449 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 449 S C 2.424 176.900 174.600 -0.206 0.000 1.035 449 S CA 1.292 59.410 58.200 -0.136 0.000 1.018 449 S CB -0.496 62.648 63.200 -0.093 0.000 0.876 449 S HN 0.243 nan 8.310 nan 0.000 0.448 450 V N 2.401 122.195 119.914 -0.200 0.000 2.332 450 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 450 V C 2.765 178.778 176.094 -0.134 0.000 1.055 450 V CA 1.982 64.175 62.300 -0.178 0.000 1.038 450 V CB -1.121 30.517 31.823 -0.309 0.000 0.651 450 V HN 0.723 nan 8.190 nan 0.000 0.450 451 S N -0.008 115.586 115.700 -0.176 0.000 2.368 451 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 451 S C 2.014 176.506 174.600 -0.179 0.000 1.030 451 S CA 1.627 59.737 58.200 -0.150 0.000 0.999 451 S CB -0.681 62.407 63.200 -0.188 0.000 0.844 451 S HN 0.500 nan 8.310 nan 0.000 0.459 452 L N 1.012 122.063 121.223 -0.286 0.000 2.013 452 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 452 L C 2.778 179.520 176.870 -0.214 0.000 1.073 452 L CA 1.536 56.212 54.840 -0.273 0.000 0.753 452 L CB -0.795 41.060 42.059 -0.340 0.000 0.890 452 L HN 0.273 nan 8.230 nan 0.000 0.432 453 V N -0.040 119.716 119.914 -0.264 0.000 2.490 453 V HA -0.280 3.840 4.120 -0.001 0.000 0.250 453 V C 2.330 178.487 176.094 0.105 0.000 1.061 453 V CA 1.447 63.638 62.300 -0.181 0.000 1.064 453 V CB -0.343 31.372 31.823 -0.180 0.000 0.670 453 V HN 0.369 nan 8.190 nan 0.000 0.461 454 L N -0.696 120.567 121.223 0.066 0.000 2.156 454 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 454 L C 2.525 179.455 176.870 0.100 0.000 1.095 454 L CA 1.438 56.347 54.840 0.114 0.000 0.770 454 L CB -0.456 41.667 42.059 0.107 0.000 0.914 454 L HN 0.300 nan 8.230 nan 0.000 0.439 455 K N -0.979 119.463 120.400 0.071 0.000 2.057 455 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 455 K C 1.795 178.475 176.600 0.134 0.000 1.050 455 K CA 1.527 57.857 56.287 0.071 0.000 0.935 455 K CB -0.337 32.185 32.500 0.037 0.000 0.715 455 K HN 0.213 nan 8.250 nan 0.000 0.439 456 W N 1.878 123.172 121.300 -0.011 0.000 2.298 456 W HA -0.288 4.372 4.660 -0.001 0.000 0.328 456 W C 1.606 178.194 176.519 0.115 0.000 1.259 456 W CA 1.347 58.719 57.345 0.044 0.000 1.251 456 W CB -0.657 28.821 29.460 0.030 0.000 1.161 456 W HN -0.071 nan 8.180 nan 0.000 0.466 457 L N 1.425 122.705 121.223 0.096 0.000 2.021 457 L HA -0.278 4.062 4.340 -0.001 0.000 0.215 457 L C 2.564 179.468 176.870 0.056 0.000 1.074 457 L CA 2.429 57.275 54.840 0.010 0.000 0.760 457 L CB -1.725 40.405 42.059 0.119 0.000 0.889 457 L HN 0.125 nan 8.230 nan 0.000 0.433 458 K N -0.789 119.643 120.400 0.053 0.000 2.152 458 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 458 K C 1.852 178.441 176.600 -0.019 0.000 1.048 458 K CA 1.727 58.031 56.287 0.028 0.000 0.933 458 K CB -0.014 32.504 32.500 0.029 0.000 0.721 458 K HN 0.424 nan 8.250 nan 0.000 0.447 459 N N 0.172 118.843 118.700 -0.048 0.000 2.171 459 N HA -0.041 4.698 4.740 -0.001 0.000 0.184 459 N C 1.621 177.054 175.510 -0.129 0.000 1.021 459 N CA 0.996 54.003 53.050 -0.072 0.000 0.854 459 N CB 0.063 38.518 38.487 -0.053 0.000 0.994 459 N HN 0.105 nan 8.380 nan 0.000 0.426 460 I N -0.562 119.875 120.570 -0.220 0.000 2.614 460 I HA -0.064 4.106 4.170 -0.001 0.000 0.258 460 I C 1.225 177.189 176.117 -0.255 0.000 1.189 460 I CA 0.871 62.013 61.300 -0.264 0.000 1.462 460 I CB -0.239 37.533 38.000 -0.381 0.000 1.092 460 I HN 0.308 nan 8.210 nan 0.000 0.442 461 G N -0.380 108.315 108.800 -0.175 0.000 2.138 461 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.193 461 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.193 461 G C 0.018 174.805 174.900 -0.189 0.000 0.998 461 G CA -0.702 44.298 45.100 -0.168 0.000 0.668 461 G HN 0.217 nan 8.290 nan 0.000 0.516 462 Y N 0.552 120.800 120.300 -0.087 0.000 2.578 462 Y HA 0.362 4.911 4.550 -0.001 0.000 0.339 462 Y C 1.786 177.664 175.900 -0.037 0.000 1.231 462 Y CA 0.463 58.532 58.100 -0.052 0.000 1.461 462 Y CB 0.701 39.138 38.460 -0.038 0.000 1.323 462 Y HN -0.075 nan 8.280 nan 0.000 0.590 463 K N 1.776 122.254 120.400 0.130 0.000 2.361 463 K HA 0.167 4.486 4.320 -0.001 0.000 0.194 463 K C -0.230 176.402 176.600 0.055 0.000 1.032 463 K CA 0.545 56.869 56.287 0.061 0.000 1.048 463 K CB 0.393 32.909 32.500 0.027 0.000 0.842 463 K HN 0.653 nan 8.250 nan 0.000 0.526 464 K N -0.719 119.736 120.400 0.091 0.000 2.533 464 K HA 0.653 4.972 4.320 -0.001 0.000 0.272 464 K C -1.559 175.078 176.600 0.062 0.000 0.985 464 K CA -0.780 55.536 56.287 0.047 0.000 0.876 464 K CB 2.507 35.038 32.500 0.052 0.000 1.452 464 K HN -0.042 nan 8.250 nan 0.000 0.439 465 A N 1.307 124.151 122.820 0.040 0.000 2.589 465 A HA 0.587 4.906 4.320 -0.001 0.000 0.296 465 A C -1.832 175.881 177.584 0.216 0.000 1.062 465 A CA -0.786 51.312 52.037 0.103 0.000 0.686 465 A CB 1.172 20.229 19.000 0.094 0.000 1.282 465 A HN 0.830 nan 8.150 nan 0.000 0.404 466 H N 0.053 119.247 119.070 0.206 0.000 2.946 466 H HA 0.897 5.452 4.556 -0.001 0.000 0.365 466 H C -0.818 174.620 175.328 0.182 0.000 1.197 466 H CA -0.512 55.696 56.048 0.266 0.000 1.131 466 H CB 1.785 31.622 29.762 0.124 0.000 1.849 466 H HN 1.258 nan 8.280 nan 0.000 0.555 467 A N 1.946 124.774 122.820 0.013 0.000 2.413 467 A HA 0.625 4.945 4.320 -0.001 0.000 0.307 467 A C -0.540 177.019 177.584 -0.042 0.000 1.087 467 A CA -0.998 50.823 52.037 -0.360 0.000 0.750 467 A CB 1.514 19.744 19.000 -1.283 0.000 1.296 467 A HN 0.711 nan 8.150 nan 0.000 0.423 468 R N 0.807 121.280 120.500 -0.045 0.000 2.295 468 R HA 0.628 4.968 4.340 -0.001 0.000 0.324 468 R C -1.366 174.967 176.300 0.055 0.000 0.968 468 R CA -0.063 56.080 56.100 0.071 0.000 0.837 468 R CB 1.076 31.409 30.300 0.055 0.000 1.133 468 R HN 0.645 nan 8.270 nan 0.000 0.450 469 I N 3.856 124.528 120.570 0.170 0.000 2.533 469 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 469 I C -0.075 176.210 176.117 0.280 0.000 1.056 469 I CA -0.830 60.567 61.300 0.162 0.000 1.057 469 I CB 2.068 40.087 38.000 0.032 0.000 1.240 469 I HN 0.333 nan 8.210 nan 0.000 0.423 470 L N 4.910 126.294 121.223 0.268 0.000 2.461 470 L HA 0.104 4.444 4.340 -0.001 0.000 0.272 470 L C 1.672 178.740 176.870 0.331 0.000 1.197 470 L CA 0.018 55.044 54.840 0.310 0.000 0.836 470 L CB 0.580 42.831 42.059 0.320 0.000 1.105 470 L HN 0.765 nan 8.230 nan 0.000 0.477 471 E N 1.373 121.801 120.200 0.380 0.000 2.333 471 E HA -0.217 4.132 4.350 -0.001 0.000 0.198 471 E C 0.974 177.715 176.600 0.234 0.000 1.007 471 E CA 1.183 57.797 56.400 0.356 0.000 0.845 471 E CB -0.214 29.732 29.700 0.411 0.000 0.766 471 E HN 0.770 nan 8.360 nan 0.000 0.507 472 N N 1.257 120.107 118.700 0.251 0.000 2.463 472 N HA -0.122 4.617 4.740 -0.001 0.000 0.181 472 N C 0.375 176.055 175.510 0.283 0.000 1.078 472 N CA 0.292 53.496 53.050 0.257 0.000 0.902 472 N CB -0.327 38.322 38.487 0.269 0.000 0.970 472 N HN -0.010 nan 8.380 nan 0.000 0.451 473 N N 1.751 120.557 118.700 0.176 0.000 3.050 473 N HA 0.087 4.827 4.740 -0.001 0.000 0.289 473 N C 0.910 176.282 175.510 -0.230 0.000 1.209 473 N CA -0.309 52.609 53.050 -0.220 0.000 1.154 473 N CB -0.112 38.226 38.487 -0.249 0.000 1.444 473 N HN 0.092 nan 8.380 nan 0.000 0.529 474 I N 1.163 121.637 120.570 -0.159 0.000 2.286 474 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 474 I C 2.009 178.019 176.117 -0.180 0.000 1.115 474 I CA 0.881 62.116 61.300 -0.108 0.000 1.392 474 I CB -0.472 37.507 38.000 -0.036 0.000 1.065 474 I HN 0.450 nan 8.210 nan 0.000 0.418 475 R N 0.218 120.551 120.500 -0.278 0.000 2.096 475 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 475 R C 2.524 178.629 176.300 -0.325 0.000 1.127 475 R CA 1.640 57.556 56.100 -0.307 0.000 0.968 475 R CB -0.411 29.620 30.300 -0.447 0.000 0.861 475 R HN 0.247 nan 8.270 nan 0.000 0.440 476 S N 0.635 116.120 115.700 -0.357 0.000 2.387 476 S HA -0.011 4.459 4.470 -0.001 0.000 0.226 476 S C 1.943 176.459 174.600 -0.140 0.000 1.026 476 S CA 0.606 58.664 58.200 -0.236 0.000 0.972 476 S CB -0.032 63.056 63.200 -0.186 0.000 0.814 476 S HN 0.170 nan 8.310 nan 0.000 0.477 477 I N 1.183 121.620 120.570 -0.222 0.000 2.163 477 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 477 I C 2.512 178.497 176.117 -0.219 0.000 1.085 477 I CA 1.401 62.506 61.300 -0.325 0.000 1.347 477 I CB -0.261 37.612 38.000 -0.211 0.000 1.044 477 I HN 0.260 nan 8.210 nan 0.000 0.408 478 K N 0.520 120.823 120.400 -0.161 0.000 2.097 478 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 478 K C 2.156 178.661 176.600 -0.158 0.000 1.050 478 K CA 1.139 57.353 56.287 -0.122 0.000 0.938 478 K CB -0.234 32.209 32.500 -0.096 0.000 0.718 478 K HN 0.298 nan 8.250 nan 0.000 0.442 479 L N 0.178 121.258 121.223 -0.239 0.000 2.012 479 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 479 L C 1.925 178.531 176.870 -0.440 0.000 1.073 479 L CA 1.623 56.238 54.840 -0.374 0.000 0.748 479 L CB -0.145 41.595 42.059 -0.532 0.000 0.891 479 L HN 0.099 nan 8.230 nan 0.000 0.431 480 F N 0.248 119.995 119.950 -0.338 0.000 2.234 480 F HA -0.103 4.424 4.527 -0.001 0.000 0.296 480 F C 2.515 178.282 175.800 -0.056 0.000 1.089 480 F CA 1.145 58.901 58.000 -0.407 0.000 1.343 480 F CB -0.280 38.254 39.000 -0.776 0.000 1.040 480 F HN 0.091 nan 8.300 nan 0.000 0.498 481 E N 0.011 120.269 120.200 0.097 0.000 2.110 481 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 481 E C 2.291 178.949 176.600 0.097 0.000 0.988 481 E CA 1.609 58.097 56.400 0.146 0.000 0.804 481 E CB -0.380 29.372 29.700 0.086 0.000 0.745 481 E HN 0.397 nan 8.360 nan 0.000 0.458 482 S N 0.898 116.603 115.700 0.007 0.000 2.442 482 S HA -0.107 4.363 4.470 -0.001 0.000 0.236 482 S C 1.799 176.404 174.600 0.008 0.000 1.007 482 S CA 0.751 58.935 58.200 -0.027 0.000 0.965 482 S CB -0.255 62.879 63.200 -0.110 0.000 0.773 482 S HN 0.182 nan 8.310 nan 0.000 0.504 483 L N 1.134 122.404 121.223 0.079 0.000 2.629 483 L HA 0.356 4.695 4.340 -0.001 0.000 0.230 483 L C 1.598 178.593 176.870 0.209 0.000 1.151 483 L CA 0.240 55.172 54.840 0.152 0.000 0.924 483 L CB -0.429 41.755 42.059 0.210 0.000 1.137 483 L HN 0.573 nan 8.230 nan 0.000 0.457 484 G N -0.249 108.662 108.800 0.184 0.000 2.147 484 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.244 484 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.244 484 G C 0.122 175.108 174.900 0.143 0.000 1.005 484 G CA -0.376 44.798 45.100 0.124 0.000 0.713 484 G HN 0.214 nan 8.290 nan 0.000 0.515 485 F N 0.259 120.295 119.950 0.144 0.000 2.418 485 F HA 0.558 5.084 4.527 -0.001 0.000 0.341 485 F C 0.903 176.844 175.800 0.234 0.000 1.120 485 F CA 0.322 58.447 58.000 0.209 0.000 1.232 485 F CB 1.124 40.300 39.000 0.294 0.000 1.175 485 F HN 0.061 nan 8.300 nan 0.000 0.569 486 K N 3.386 124.012 120.400 0.377 0.000 2.443 486 K HA 0.216 4.535 4.320 -0.001 0.000 0.252 486 K C -0.836 175.826 176.600 0.104 0.000 0.933 486 K CA -0.907 55.523 56.287 0.237 0.000 0.792 486 K CB 1.384 33.943 32.500 0.098 0.000 1.185 486 K HN 0.526 nan 8.250 nan 0.000 0.425 487 K N 2.644 122.944 120.400 -0.165 0.000 2.473 487 K HA -0.056 4.264 4.320 -0.001 0.000 0.277 487 K C 0.240 176.715 176.600 -0.209 0.000 1.052 487 K CA 1.110 57.044 56.287 -0.587 0.000 1.114 487 K CB 0.363 32.484 32.500 -0.633 0.000 0.869 487 K HN 0.837 nan 8.250 nan 0.000 0.481 488 T N 0.999 115.478 114.554 -0.124 0.000 2.964 488 T HA 0.204 4.554 4.350 -0.001 0.000 0.250 488 T C 0.279 174.998 174.700 0.033 0.000 0.982 488 T CA -0.248 61.836 62.100 -0.026 0.000 0.959 488 T CB 0.428 69.290 68.868 -0.010 0.000 1.141 488 T HN 0.482 nan 8.240 nan 0.000 0.494 489 K N 0.614 121.065 120.400 0.086 0.000 2.557 489 K HA 0.390 4.709 4.320 -0.001 0.000 0.261 489 K C -1.632 175.022 176.600 0.091 0.000 0.932 489 K CA -0.646 55.688 56.287 0.079 0.000 0.829 489 K CB 2.708 35.204 32.500 -0.007 0.000 1.358 489 K HN -0.028 nan 8.250 nan 0.000 0.430 490 K N 0.979 121.324 120.400 -0.091 0.000 2.401 490 K HA 0.155 4.475 4.320 -0.001 0.000 0.278 490 K C 0.430 176.833 176.600 -0.328 0.000 1.018 490 K CA 0.188 56.173 56.287 -0.503 0.000 0.981 490 K CB 0.887 33.066 32.500 -0.534 0.000 0.933 490 K HN 0.756 nan 8.250 nan 0.000 0.477 491 G N 3.119 111.691 108.800 -0.381 0.000 2.975 491 G HA2 0.171 4.130 3.960 -0.001 0.000 0.159 491 G HA3 0.171 4.130 3.960 -0.001 0.000 0.159 491 G C -0.175 174.576 174.900 -0.248 0.000 1.525 491 G CA -0.292 44.667 45.100 -0.235 0.000 1.075 491 G HN 0.571 nan 8.290 nan 0.000 0.574 492 R N -0.072 120.283 120.500 -0.243 0.000 2.783 492 R HA 0.263 4.602 4.340 -0.001 0.000 0.276 492 R C 0.225 176.463 176.300 -0.103 0.000 1.223 492 R CA -0.314 55.664 56.100 -0.203 0.000 1.173 492 R CB 0.205 30.242 30.300 -0.438 0.000 1.157 492 R HN 0.573 nan 8.270 nan 0.000 0.600 493 E N 0.845 121.079 120.200 0.057 0.000 2.415 493 E HA -0.155 4.194 4.350 -0.001 0.000 0.263 493 E C -0.516 176.132 176.600 0.081 0.000 0.995 493 E CA 0.545 56.971 56.400 0.043 0.000 0.915 493 E CB 0.008 29.758 29.700 0.083 0.000 0.951 493 E HN 0.535 nan 8.360 nan 0.000 0.449 494 N N 1.904 120.594 118.700 -0.015 0.000 2.800 494 N HA -0.257 4.483 4.740 -0.001 0.000 0.250 494 N C -0.735 174.813 175.510 0.063 0.000 1.078 494 N CA 0.827 53.913 53.050 0.060 0.000 0.804 494 N CB -0.458 38.108 38.487 0.132 0.000 1.135 494 N HN 0.636 nan 8.380 nan 0.000 0.565 495 E N -0.112 120.006 120.200 -0.138 0.000 2.256 495 E HA 0.473 4.823 4.350 -0.001 0.000 0.267 495 E C -1.350 175.022 176.600 -0.380 0.000 0.892 495 E CA -0.764 55.601 56.400 -0.059 0.000 0.775 495 E CB 1.210 30.910 29.700 0.000 0.000 1.207 495 E HN 0.163 nan 8.360 nan 0.000 0.420 496 W N 3.384 124.747 121.300 0.105 0.000 2.844 496 W HA 0.446 5.106 4.660 -0.001 0.000 0.340 496 W C -0.514 176.036 176.519 0.052 0.000 1.093 496 W CA -0.756 56.608 57.345 0.032 0.000 1.212 496 W CB 1.276 30.725 29.460 -0.018 0.000 1.422 496 W HN 0.317 nan 8.180 nan 0.000 0.515 497 I N 3.363 124.038 120.570 0.176 0.000 2.315 497 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 497 I C -0.909 175.235 176.117 0.046 0.000 1.006 497 I CA -1.228 60.157 61.300 0.142 0.000 1.265 497 I CB -0.178 37.850 38.000 0.047 0.000 1.387 497 I HN 0.358 nan 8.210 nan 0.000 0.475 498 Y N 4.717 125.114 120.300 0.163 0.000 2.331 498 Y HA 0.386 4.935 4.550 -0.001 0.000 0.338 498 Y C 0.525 176.638 175.900 0.355 0.000 0.992 498 Y CA -0.442 57.784 58.100 0.211 0.000 1.121 498 Y CB 1.529 40.064 38.460 0.124 0.000 1.184 498 Y HN 0.510 nan 8.280 nan 0.000 0.469 499 E N 1.891 122.310 120.200 0.364 0.000 2.277 499 E HA 0.666 5.016 4.350 -0.001 0.000 0.266 499 E C -1.498 175.026 176.600 -0.127 0.000 0.901 499 E CA -1.111 55.394 56.400 0.174 0.000 0.782 499 E CB 3.247 32.996 29.700 0.083 0.000 1.228 499 E HN 0.319 nan 8.360 nan 0.000 0.424 500 V N 1.964 121.625 119.914 -0.421 0.000 2.876 500 V HA 0.331 4.451 4.120 -0.001 0.000 0.312 500 V C -1.529 174.414 176.094 -0.251 0.000 1.085 500 V CA -0.760 61.229 62.300 -0.519 0.000 0.945 500 V CB 2.250 33.398 31.823 -1.125 0.000 1.017 500 V HN 0.650 nan 8.190 nan 0.000 0.428 501 N N 5.038 123.641 118.700 -0.161 0.000 2.419 501 N HA 0.533 5.273 4.740 -0.001 0.000 0.264 501 N C -0.289 175.172 175.510 -0.082 0.000 1.031 501 N CA -0.404 52.593 53.050 -0.087 0.000 0.951 501 N CB 1.089 39.544 38.487 -0.053 0.000 1.101 501 N HN 0.555 nan 8.380 nan 0.000 0.488 502 L N 0.000 121.194 121.223 -0.049 0.000 2.949 502 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 502 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 502 L CB 0.000 42.069 42.059 0.017 0.000 0.961 502 L HN 0.000 nan 8.230 nan 0.000 0.502