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_D DATA FIRST_RESID 341 DATA SEQUENCE ANCKKIGEDS 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 0.000 177.601 177.584 0.028 0.000 1.274 341 A CA 0.000 52.077 52.037 0.066 0.000 0.836 341 A CB 0.000 19.042 19.000 0.071 0.000 0.831 342 N N 0.676 119.363 118.700 -0.022 0.000 2.458 342 N HA 0.433 5.172 4.740 -0.002 0.000 0.258 342 N C 0.035 175.514 175.510 -0.052 0.000 1.219 342 N CA 1.039 54.051 53.050 -0.063 0.000 0.902 342 N CB 0.724 39.106 38.487 -0.173 0.000 1.076 342 N HN 1.084 nan 8.380 nan 0.000 0.455 343 C N 0.561 119.856 119.300 -0.009 0.000 3.239 343 C HA 0.820 5.279 4.460 -0.002 0.000 0.317 343 C C -1.212 173.838 174.990 0.101 0.000 1.310 343 C CA -1.042 58.001 59.018 0.043 0.000 1.371 343 C CB 1.402 29.169 27.740 0.046 0.000 1.714 343 C HN 0.798 nan 8.230 nan 0.000 0.473 344 K N 1.322 121.855 120.400 0.221 0.000 2.557 344 K HA 0.472 4.791 4.320 -0.002 0.000 0.261 344 K C -1.114 175.502 176.600 0.027 0.000 0.932 344 K CA -0.286 56.111 56.287 0.183 0.000 0.829 344 K CB 1.363 34.059 32.500 0.326 0.000 1.358 344 K HN 0.887 nan 8.250 nan 0.000 0.430 345 K N 3.283 123.667 120.400 -0.027 0.000 2.469 345 K HA 0.145 4.464 4.320 -0.002 0.000 0.274 345 K C 0.614 177.106 176.600 -0.179 0.000 0.983 345 K CA 0.579 56.821 56.287 -0.075 0.000 0.974 345 K CB 0.175 32.651 32.500 -0.041 0.000 0.913 345 K HN 0.591 nan 8.250 nan 0.000 0.493 346 I N -1.395 119.079 120.570 -0.159 0.000 3.801 346 I HA 0.324 4.493 4.170 -0.002 0.000 0.247 346 I C 0.874 176.939 176.117 -0.087 0.000 0.555 346 I CA -0.639 60.557 61.300 -0.172 0.000 3.027 346 I CB -0.266 37.611 38.000 -0.205 0.000 1.495 346 I HN 0.423 nan 8.210 nan 0.000 0.534 347 G N 1.819 110.585 108.800 -0.057 0.000 2.789 347 G HA2 0.220 4.178 3.960 -0.002 0.000 0.281 347 G HA3 0.220 4.178 3.960 -0.002 0.000 0.281 347 G C -0.001 174.886 174.900 -0.022 0.000 0.708 347 G CA 0.425 45.508 45.100 -0.029 0.000 2.067 347 G HN 0.650 nan 8.290 nan 0.000 0.554 348 E N 1.520 121.705 120.200 -0.025 0.000 3.439 348 E HA -0.221 4.128 4.350 -0.002 0.000 0.149 348 E C 0.498 177.089 176.600 -0.015 0.000 1.846 348 E CA 0.431 56.820 56.400 -0.018 0.000 0.770 348 E CB -0.606 29.087 29.700 -0.011 0.000 1.082 348 E HN 0.694 nan 8.360 nan 0.000 0.357 349 D N 0.393 120.783 120.400 -0.017 0.000 3.059 349 D HA -0.241 4.398 4.640 -0.002 0.000 0.222 349 D C -0.172 176.122 176.300 -0.010 0.000 1.185 349 D CA 1.568 55.561 54.000 -0.011 0.000 0.904 349 D CB -0.694 40.103 40.800 -0.005 0.000 1.122 349 D HN 0.377 nan 8.370 nan 0.000 0.410 350 S N -0.083 115.607 115.700 -0.016 0.000 2.592 350 S HA 0.364 4.833 4.470 -0.002 0.000 0.271 350 S C -0.159 174.426 174.600 -0.026 0.000 1.326 350 S CA 0.045 58.236 58.200 -0.015 0.000 1.024 350 S CB 1.596 64.786 63.200 -0.018 0.000 0.921 350 S HN 0.282 nan 8.310 nan 0.000 0.527 351 K N 3.350 123.742 120.400 -0.014 0.000 2.535 351 K HA 0.440 4.759 4.320 -0.002 0.000 0.251 351 K C -1.754 174.855 176.600 0.015 0.000 0.942 351 K CA -0.551 55.731 56.287 -0.008 0.000 0.798 351 K CB 1.090 33.596 32.500 0.009 0.000 1.267 351 K HN 0.681 nan 8.250 nan 0.000 0.434 352 I N 5.307 125.898 120.570 0.035 0.000 2.359 352 I HA 0.400 4.568 4.170 -0.002 0.000 0.294 352 I C -0.395 175.779 176.117 0.094 0.000 0.987 352 I CA -0.704 60.650 61.300 0.090 0.000 1.225 352 I CB 1.337 39.452 38.000 0.191 0.000 1.366 352 I HN 0.439 nan 8.210 nan 0.000 0.466 353 I N 7.021 127.626 120.570 0.059 0.000 2.545 353 I HA 0.468 4.637 4.170 -0.002 0.000 0.292 353 I C -0.576 175.552 176.117 0.019 0.000 1.040 353 I CA -0.797 60.526 61.300 0.038 0.000 1.068 353 I CB 2.116 40.146 38.000 0.049 0.000 1.251 353 I HN 0.424 nan 8.210 nan 0.000 0.424 354 I N 3.270 123.821 120.570 -0.031 0.000 2.406 354 I HA 0.747 4.916 4.170 -0.002 0.000 0.290 354 I C -0.582 175.591 176.117 0.092 0.000 0.999 354 I CA -0.599 60.677 61.300 -0.039 0.000 1.124 354 I CB 1.567 39.378 38.000 -0.316 0.000 1.289 354 I HN 0.670 nan 8.210 nan 0.000 0.441 355 R N 3.519 124.160 120.500 0.236 0.000 2.807 355 R HA 0.522 4.861 4.340 -0.002 0.000 0.276 355 R C -1.056 175.450 176.300 0.344 0.000 0.979 355 R CA -0.865 55.410 56.100 0.291 0.000 0.928 355 R CB 1.308 31.707 30.300 0.165 0.000 1.191 355 R HN 0.651 nan 8.270 nan 0.000 0.471 356 Q N 2.386 122.303 119.800 0.195 0.000 2.330 356 Q HA 0.078 4.416 4.340 -0.002 0.000 0.279 356 Q C 0.641 176.681 176.000 0.066 0.000 1.024 356 Q CA -0.371 55.409 55.803 -0.038 0.000 0.900 356 Q CB 0.688 29.334 28.738 -0.154 0.000 1.221 356 Q HN 0.529 nan 8.270 nan 0.000 0.396 357 I N 0.064 120.686 120.570 0.086 0.000 2.938 357 I HA 0.239 4.408 4.170 -0.002 0.000 0.285 357 I C 0.154 176.370 176.117 0.164 0.000 1.182 357 I CA 0.048 61.437 61.300 0.149 0.000 1.388 357 I CB 0.371 38.497 38.000 0.210 0.000 1.390 357 I HN 0.689 nan 8.210 nan 0.000 0.600 358 T N 0.637 115.242 114.554 0.086 0.000 2.887 358 T HA 0.349 4.698 4.350 -0.002 0.000 0.292 358 T C 0.701 175.282 174.700 -0.198 0.000 1.087 358 T CA -0.007 62.136 62.100 0.072 0.000 1.009 358 T CB 1.600 70.507 68.868 0.066 0.000 1.203 358 T HN 0.703 nan 8.240 nan 0.000 0.518 359 D N 0.766 121.042 120.400 -0.207 0.000 2.221 359 D HA -0.182 4.457 4.640 -0.002 0.000 0.204 359 D C 1.301 177.480 176.300 -0.202 0.000 0.982 359 D CA 1.035 54.796 54.000 -0.400 0.000 0.857 359 D CB -0.630 40.137 40.800 -0.056 0.000 0.934 359 D HN 0.518 nan 8.370 nan 0.000 0.475 360 N N 0.842 119.486 118.700 -0.094 0.000 2.289 360 N HA -0.107 4.632 4.740 -0.002 0.000 0.184 360 N C 0.712 176.183 175.510 -0.066 0.000 1.016 360 N CA 1.054 54.069 53.050 -0.058 0.000 0.872 360 N CB -0.108 38.363 38.487 -0.025 0.000 0.973 360 N HN 0.375 nan 8.380 nan 0.000 0.433 361 D N 0.645 120.997 120.400 -0.080 0.000 2.355 361 D HA 0.041 4.680 4.640 -0.002 0.000 0.218 361 D C 1.952 178.226 176.300 -0.043 0.000 1.004 361 D CA 0.028 53.992 54.000 -0.060 0.000 0.880 361 D CB 0.219 41.016 40.800 -0.005 0.000 0.911 361 D HN 0.283 nan 8.370 nan 0.000 0.528 362 L N 0.604 121.813 121.223 -0.023 0.000 2.093 362 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 362 L C 2.105 179.157 176.870 0.303 0.000 1.085 362 L CA 1.093 56.045 54.840 0.186 0.000 0.755 362 L CB -0.182 41.960 42.059 0.139 0.000 0.904 362 L HN -0.120 nan 8.230 nan 0.000 0.435 363 E N 0.132 120.420 120.200 0.147 0.000 2.153 363 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 363 E C 2.175 178.697 176.600 -0.130 0.000 0.988 363 E CA 0.838 57.257 56.400 0.032 0.000 0.811 363 E CB -0.172 29.476 29.700 -0.087 0.000 0.746 363 E HN 0.353 nan 8.360 nan 0.000 0.466 364 L N 0.386 121.468 121.223 -0.236 0.000 2.027 364 L HA -0.033 4.306 4.340 -0.002 0.000 0.206 364 L C 1.132 177.577 176.870 -0.708 0.000 1.074 364 L CA 0.307 54.815 54.840 -0.554 0.000 0.745 364 L CB -0.096 41.569 42.059 -0.657 0.000 0.898 364 L HN 0.220 nan 8.230 nan 0.000 0.433 368 W N 1.608 122.956 121.300 0.080 0.000 2.379 368 W HA 0.043 4.702 4.660 -0.002 0.000 0.307 368 W C 2.173 178.795 176.519 0.172 0.000 1.200 368 W CA 1.514 58.922 57.345 0.105 0.000 1.297 368 W CB -0.647 28.866 29.460 0.089 0.000 1.140 368 W HN 0.379 nan 8.180 nan 0.000 0.507 369 R N -0.084 120.671 120.500 0.425 0.000 2.276 369 R HA 0.002 4.341 4.340 -0.002 0.000 0.203 369 R C 1.718 178.269 176.300 0.420 0.000 1.017 369 R CA 0.838 57.214 56.100 0.461 0.000 1.010 369 R CB -0.312 30.186 30.300 0.331 0.000 0.900 369 R HN -0.078 nan 8.270 nan 0.000 0.469 370 S N 0.505 116.396 115.700 0.317 0.000 2.575 370 S HA 0.045 4.514 4.470 -0.002 0.000 0.215 370 S C 0.254 175.100 174.600 0.411 0.000 0.966 370 S CA -0.261 58.139 58.200 0.334 0.000 0.911 370 S CB -0.055 63.250 63.200 0.174 0.000 0.780 370 S HN 0.210 nan 8.310 nan 0.000 0.514 371 N N 2.593 121.482 118.700 0.315 0.000 2.419 371 N HA 0.213 4.952 4.740 -0.002 0.000 0.264 371 N C -2.005 173.284 175.510 -0.368 0.000 1.031 371 N CA -2.066 51.043 53.050 0.099 0.000 0.951 371 N CB 1.613 40.256 38.487 0.260 0.000 1.101 371 N HN -0.034 nan 8.380 nan 0.000 0.488 372 P HA -0.124 nan 4.420 nan 0.000 0.221 372 P C 1.403 178.256 177.300 -0.745 0.000 1.145 372 P CA 0.452 62.694 63.100 -1.430 0.000 0.795 372 P CB 0.553 31.818 31.700 -0.725 0.000 0.775 373 L N -0.978 120.017 121.223 -0.379 0.000 2.275 373 L HA -0.046 4.293 4.340 -0.002 0.000 0.215 373 L C 2.428 179.345 176.870 0.080 0.000 1.119 373 L CA 1.374 56.113 54.840 -0.170 0.000 0.790 373 L CB -1.077 40.825 42.059 -0.261 0.000 0.919 373 L HN -0.022 nan 8.230 nan 0.000 0.443 374 I N -2.089 118.491 120.570 0.016 0.000 2.729 374 I HA -0.187 3.981 4.170 -0.002 0.000 0.256 374 I C 2.197 178.027 176.117 -0.477 0.000 1.115 374 I CA 0.572 61.894 61.300 0.037 0.000 1.446 374 I CB -0.418 37.643 38.000 0.102 0.000 1.176 374 I HN 0.245 nan 8.210 nan 0.000 0.446 375 Y N 2.255 122.254 120.300 -0.501 0.000 2.583 375 Y HA 0.045 4.594 4.550 -0.002 0.000 0.293 375 Y C 2.153 177.800 175.900 -0.422 0.000 1.157 375 Y CA 0.091 57.787 58.100 -0.673 0.000 1.315 375 Y CB -0.693 37.674 38.460 -0.155 0.000 1.021 375 Y HN 0.107 nan 8.280 nan 0.000 0.536 376 K N 0.087 120.224 120.400 -0.438 0.000 2.442 376 K HA -0.100 4.218 4.320 -0.002 0.000 0.198 376 K C 0.260 176.509 176.600 -0.585 0.000 1.044 376 K CA 1.248 57.248 56.287 -0.478 0.000 0.948 376 K CB -0.594 31.510 32.500 -0.660 0.000 0.762 376 K HN 0.347 nan 8.250 nan 0.000 0.472 377 F N 0.663 120.549 119.950 -0.107 0.000 2.727 377 F HA 0.330 4.855 4.527 -0.002 0.000 0.302 377 F C 0.183 176.135 175.800 0.254 0.000 1.097 377 F CA -0.827 57.179 58.000 0.010 0.000 1.330 377 F CB -0.035 38.938 39.000 -0.046 0.000 1.084 377 F HN -0.168 nan 8.300 nan 0.000 0.578 378 F N -0.368 119.720 119.950 0.229 0.000 2.410 378 F HA 0.219 4.745 4.527 -0.002 0.000 0.349 378 F C 0.340 176.244 175.800 0.172 0.000 1.117 378 F CA -1.675 56.447 58.000 0.202 0.000 1.104 378 F CB 0.463 39.566 39.000 0.171 0.000 1.122 378 F HN -0.199 nan 8.300 nan 0.000 0.483 379 Y N 5.874 126.336 120.300 0.270 0.000 2.802 379 Y HA -0.030 4.519 4.550 -0.002 0.000 0.333 379 Y C 1.444 177.413 175.900 0.115 0.000 1.244 379 Y CA 0.265 58.454 58.100 0.148 0.000 1.558 379 Y CB -0.044 38.472 38.460 0.094 0.000 1.233 379 Y HN 0.621 nan 8.280 nan 0.000 0.547 380 I N 0.939 121.211 120.570 -0.497 0.000 3.419 380 I HA -0.462 3.706 4.170 -0.002 0.000 0.221 380 I C 0.164 176.192 176.117 -0.148 0.000 0.504 380 I CA 1.324 62.387 61.300 -0.395 0.000 1.341 380 I CB -1.538 36.115 38.000 -0.578 0.000 1.099 380 I HN 0.712 nan 8.210 nan 0.000 0.328 381 Q N 1.934 121.715 119.800 -0.032 0.000 2.289 381 Q HA 0.148 4.487 4.340 -0.002 0.000 0.273 381 Q C 0.568 176.502 176.000 -0.110 0.000 1.029 381 Q CA 0.111 55.868 55.803 -0.077 0.000 0.896 381 Q CB 0.643 29.370 28.738 -0.017 0.000 1.182 381 Q HN 0.337 nan 8.270 nan 0.000 0.385 382 K N 2.249 122.527 120.400 -0.202 0.000 2.481 382 K HA 0.251 4.570 4.320 -0.002 0.000 0.210 382 K C -0.502 176.024 176.600 -0.123 0.000 1.161 382 K CA 0.245 56.488 56.287 -0.074 0.000 1.023 382 K CB 1.208 33.683 32.500 -0.041 0.000 0.971 382 K HN 0.543 nan 8.250 nan 0.000 0.577 383 E N 0.698 120.644 120.200 -0.422 0.000 2.408 383 E HA 0.377 4.725 4.350 -0.002 0.000 0.275 383 E C -2.757 173.545 176.600 -0.497 0.000 0.935 383 E CA -2.007 54.230 56.400 -0.272 0.000 0.775 383 E CB 2.403 32.027 29.700 -0.125 0.000 1.277 383 E HN -0.194 nan 8.360 nan 0.000 0.455 384 P HA 0.175 nan 4.420 nan 0.000 0.274 384 P C -0.121 177.148 177.300 -0.052 0.000 1.256 384 P CA -0.629 62.454 63.100 -0.028 0.000 0.795 384 P CB 0.574 32.352 31.700 0.130 0.000 1.038 385 L N 1.008 122.231 121.223 -0.001 0.000 2.453 385 L HA 0.231 4.569 4.340 -0.002 0.000 0.261 385 L C 1.008 177.920 176.870 0.070 0.000 1.179 385 L CA 0.399 55.252 54.840 0.022 0.000 0.813 385 L CB -0.407 41.665 42.059 0.022 0.000 1.110 385 L HN 0.295 nan 8.230 nan 0.000 0.466 386 K N 1.507 121.966 120.400 0.098 0.000 2.164 386 K HA 0.077 4.396 4.320 -0.002 0.000 0.258 386 K C 0.557 177.296 176.600 0.232 0.000 0.951 386 K CA -0.536 55.840 56.287 0.149 0.000 0.844 386 K CB 1.538 34.107 32.500 0.114 0.000 1.099 386 K HN 0.624 nan 8.250 nan 0.000 0.435 387 W N 4.491 125.851 121.300 0.100 0.000 2.318 387 W HA -0.273 4.386 4.660 -0.002 0.000 0.313 387 W C 1.436 178.087 176.519 0.220 0.000 1.221 387 W CA 2.218 59.652 57.345 0.148 0.000 1.266 387 W CB 0.273 29.774 29.460 0.069 0.000 1.150 387 W HN 0.775 nan 8.180 nan 0.000 0.496 388 E N 0.769 121.048 120.200 0.131 0.000 2.085 388 E HA -0.272 4.076 4.350 -0.002 0.000 0.194 388 E C 1.574 178.184 176.600 0.017 0.000 0.994 388 E CA 2.007 58.439 56.400 0.054 0.000 0.801 388 E CB -1.118 28.656 29.700 0.124 0.000 0.743 388 E HN 0.538 nan 8.360 nan 0.000 0.453 389 E N 0.253 120.489 120.200 0.059 0.000 2.047 389 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 389 E C 2.226 178.887 176.600 0.102 0.000 0.987 389 E CA 1.297 57.741 56.400 0.073 0.000 0.799 389 E CB -0.444 29.305 29.700 0.081 0.000 0.752 389 E HN 0.383 nan 8.360 nan 0.000 0.449 390 H N 0.120 119.181 119.070 -0.015 0.000 2.321 390 H HA -0.193 4.362 4.556 -0.002 0.000 0.300 390 H C 1.898 177.238 175.328 0.020 0.000 1.087 390 H CA 1.642 57.701 56.048 0.018 0.000 1.319 390 H CB -0.280 29.467 29.762 -0.025 0.000 1.379 390 H HN 0.164 nan 8.280 nan 0.000 0.501 391 Y N 0.206 120.156 120.300 -0.583 0.000 2.242 391 Y HA -0.149 4.400 4.550 -0.002 0.000 0.291 391 Y C 2.910 178.692 175.900 -0.197 0.000 1.137 391 Y CA 1.587 59.310 58.100 -0.629 0.000 1.181 391 Y CB -0.780 37.092 38.460 -0.980 0.000 0.989 391 Y HN 0.319 nan 8.280 nan 0.000 0.527 392 S N -0.644 114.968 115.700 -0.147 0.000 2.355 392 S HA -0.235 4.234 4.470 -0.002 0.000 0.222 392 S C 1.931 176.456 174.600 -0.124 0.000 1.031 392 S CA 1.318 59.429 58.200 -0.147 0.000 0.993 392 S CB -0.963 62.209 63.200 -0.047 0.000 0.859 392 S HN 0.684 nan 8.310 nan 0.000 0.453 393 W N 3.222 124.427 121.300 -0.157 0.000 2.290 393 W HA -0.147 4.512 4.660 -0.002 0.000 0.328 393 W C 1.227 177.656 176.519 -0.149 0.000 1.272 393 W CA 1.601 58.867 57.345 -0.130 0.000 1.262 393 W CB -0.939 28.465 29.460 -0.093 0.000 1.151 393 W HN 0.465 nan 8.180 nan 0.000 0.473 397 R N 1.992 122.138 120.500 -0.590 0.000 2.523 397 R HA 0.226 4.565 4.340 -0.002 0.000 0.281 397 R C -0.342 175.753 176.300 -0.341 0.000 0.969 397 R CA 0.833 56.623 56.100 -0.518 0.000 1.093 397 R CB 0.091 29.962 30.300 -0.715 0.000 0.917 397 R HN 0.338 nan 8.270 nan 0.000 0.408 398 E N 1.501 121.569 120.200 -0.219 0.000 2.356 398 E HA 0.218 4.567 4.350 -0.002 0.000 0.275 398 E C -0.698 175.847 176.600 -0.091 0.000 0.904 398 E CA -0.951 55.360 56.400 -0.149 0.000 0.757 398 E CB 1.640 31.273 29.700 -0.112 0.000 1.232 398 E HN 0.464 nan 8.360 nan 0.000 0.442 399 N N 1.693 120.355 118.700 -0.063 0.000 2.747 399 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 399 N C -0.963 174.548 175.510 0.001 0.000 1.107 399 N CA 1.392 54.436 53.050 -0.009 0.000 0.707 399 N CB -1.161 37.332 38.487 0.010 0.000 1.054 399 N HN 0.654 nan 8.380 nan 0.000 0.555 400 R N -2.369 118.106 120.500 -0.042 0.000 2.799 400 R HA 0.778 5.117 4.340 -0.002 0.000 0.270 400 R C -1.197 175.025 176.300 -0.130 0.000 1.010 400 R CA -0.920 55.154 56.100 -0.044 0.000 0.916 400 R CB 1.557 31.842 30.300 -0.026 0.000 1.228 400 R HN -0.143 nan 8.270 nan 0.000 0.469 401 V N 1.002 120.795 119.914 -0.202 0.000 2.709 401 V HA 0.364 4.482 4.120 -0.002 0.000 0.308 401 V C -1.242 174.547 176.094 -0.509 0.000 1.062 401 V CA -0.810 61.169 62.300 -0.535 0.000 0.901 401 V CB 2.027 33.253 31.823 -0.995 0.000 1.003 401 V HN 0.811 nan 8.190 nan 0.000 0.425 402 D N 3.372 123.505 120.400 -0.444 0.000 2.375 402 D HA 0.544 5.183 4.640 -0.002 0.000 0.247 402 D C -1.062 175.100 176.300 -0.231 0.000 1.061 402 D CA -0.198 53.719 54.000 -0.138 0.000 0.834 402 D CB 1.527 42.437 40.800 0.183 0.000 1.247 402 D HN 0.421 nan 8.370 nan 0.000 0.489 403 W N 1.919 123.262 121.300 0.072 0.000 2.761 403 W HA 0.509 5.168 4.660 -0.002 0.000 0.340 403 W C -0.420 176.163 176.519 0.107 0.000 1.072 403 W CA -0.916 56.459 57.345 0.050 0.000 1.215 403 W CB 1.529 30.974 29.460 -0.025 0.000 1.420 403 W HN 0.177 nan 8.180 nan 0.000 0.519 404 I N 2.340 123.120 120.570 0.350 0.000 2.396 404 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 404 I C -0.008 176.251 176.117 0.235 0.000 0.999 404 I CA -0.551 60.928 61.300 0.299 0.000 1.310 404 I CB 0.765 38.922 38.000 0.263 0.000 1.404 404 I HN 0.129 nan 8.210 nan 0.000 0.496 405 I N 7.901 128.581 120.570 0.183 0.000 2.371 405 I HA 0.246 4.415 4.170 -0.002 0.000 0.290 405 I C -0.624 175.562 176.117 0.114 0.000 1.028 405 I CA -0.265 61.095 61.300 0.101 0.000 1.345 405 I CB 0.374 38.393 38.000 0.032 0.000 1.407 405 I HN 0.296 nan 8.210 nan 0.000 0.501 406 L N 6.811 128.090 121.223 0.094 0.000 2.325 406 L HA 0.555 4.893 4.340 -0.002 0.000 0.278 406 L C -0.672 176.238 176.870 0.067 0.000 1.023 406 L CA -0.807 54.088 54.840 0.091 0.000 0.811 406 L CB 1.763 43.874 42.059 0.088 0.000 1.249 406 L HN 0.420 nan 8.230 nan 0.000 0.431 407 L N 3.555 124.816 121.223 0.064 0.000 2.333 407 L HA 0.488 4.827 4.340 -0.002 0.000 0.280 407 L C -0.543 176.353 176.870 0.044 0.000 1.004 407 L CA -0.185 54.684 54.840 0.047 0.000 0.820 407 L CB 1.255 43.339 42.059 0.041 0.000 1.247 407 L HN 0.480 nan 8.230 nan 0.000 0.416 408 R N 4.491 125.012 120.500 0.035 0.000 2.246 408 R HA 0.445 4.784 4.340 -0.002 0.000 0.332 408 R C -1.154 175.159 176.300 0.021 0.000 0.974 408 R CA -0.293 55.825 56.100 0.029 0.000 0.837 408 R CB 0.977 31.293 30.300 0.028 0.000 1.145 408 R HN 0.729 nan 8.270 nan 0.000 0.467 409 E N 2.385 122.598 120.200 0.021 0.000 2.272 409 E HA 0.224 4.572 4.350 -0.002 0.000 0.269 409 E C -0.412 176.197 176.600 0.015 0.000 0.877 409 E CA -0.858 55.551 56.400 0.015 0.000 0.755 409 E CB 1.651 31.360 29.700 0.016 0.000 1.192 409 E HN 0.478 nan 8.360 nan 0.000 0.422 410 N N 3.205 121.912 118.700 0.012 0.000 2.725 410 N HA -0.238 4.501 4.740 -0.002 0.000 0.249 410 N C -0.523 174.995 175.510 0.013 0.000 1.103 410 N CA 0.719 53.775 53.050 0.011 0.000 0.707 410 N CB -1.163 37.330 38.487 0.010 0.000 1.043 410 N HN 0.779 nan 8.380 nan 0.000 0.553 411 N N -2.642 116.067 118.700 0.015 0.000 2.800 411 N HA -0.142 4.597 4.740 -0.002 0.000 0.250 411 N C -0.788 174.735 175.510 0.020 0.000 1.078 411 N CA 1.706 54.766 53.050 0.017 0.000 0.804 411 N CB -1.483 37.013 38.487 0.015 0.000 1.135 411 N HN 0.509 nan 8.380 nan 0.000 0.565 412 T N 1.417 115.984 114.554 0.022 0.000 2.771 412 T HA 0.674 5.023 4.350 -0.002 0.000 0.281 412 T C 0.726 175.446 174.700 0.033 0.000 0.982 412 T CA -0.444 61.672 62.100 0.027 0.000 0.978 412 T CB 1.531 70.415 68.868 0.026 0.000 0.930 412 T HN 0.076 nan 8.240 nan 0.000 0.447 413 I N 4.329 124.922 120.570 0.038 0.000 2.362 413 I HA 0.595 4.764 4.170 -0.002 0.000 0.289 413 I C 0.293 176.445 176.117 0.058 0.000 0.994 413 I CA -0.993 60.336 61.300 0.048 0.000 1.158 413 I CB 1.168 39.197 38.000 0.048 0.000 1.315 413 I HN 0.527 nan 8.210 nan 0.000 0.451 414 R N 4.152 124.695 120.500 0.071 0.000 2.795 414 R HA 0.625 4.964 4.340 -0.002 0.000 0.275 414 R C -1.440 174.935 176.300 0.125 0.000 0.981 414 R CA -1.162 54.992 56.100 0.091 0.000 0.917 414 R CB 1.829 32.182 30.300 0.089 0.000 1.202 414 R HN 0.410 nan 8.270 nan 0.000 0.469 415 K N 1.718 122.220 120.400 0.171 0.000 2.285 415 K HA 0.166 4.484 4.320 -0.002 0.000 0.286 415 K C 0.695 177.518 176.600 0.371 0.000 1.072 415 K CA -0.397 56.048 56.287 0.262 0.000 0.913 415 K CB 1.795 34.458 32.500 0.272 0.000 1.067 415 K HN 0.584 nan 8.250 nan 0.000 0.479 416 V N -0.632 119.421 119.914 0.233 0.000 3.570 416 V HA 0.427 4.546 4.120 -0.002 0.000 0.257 416 V C 0.665 176.524 176.094 -0.391 0.000 1.272 416 V CA 0.518 62.841 62.300 0.039 0.000 1.079 416 V CB 0.376 32.198 31.823 -0.001 0.000 0.829 416 V HN 0.774 nan 8.190 nan 0.000 0.454 417 G N -0.700 107.889 108.800 -0.352 0.000 2.490 417 G HA2 0.530 4.489 3.960 -0.002 0.000 0.308 417 G HA3 0.530 4.489 3.960 -0.002 0.000 0.308 417 G C -1.565 173.294 174.900 -0.068 0.000 1.286 417 G CA 0.192 44.916 45.100 -0.626 0.000 0.825 417 G HN 0.422 nan 8.290 nan 0.000 0.479 418 S N -1.537 114.154 115.700 -0.015 0.000 2.548 418 S HA 0.689 5.158 4.470 -0.002 0.000 0.276 418 S C -1.530 173.149 174.600 0.133 0.000 1.129 418 S CA -0.453 57.856 58.200 0.182 0.000 0.931 418 S CB 1.676 65.061 63.200 0.309 0.000 1.068 418 S HN 1.461 nan 8.310 nan 0.000 0.480 419 V N 4.519 124.555 119.914 0.202 0.000 2.735 419 V HA 0.867 4.986 4.120 -0.002 0.000 0.310 419 V C -1.387 174.940 176.094 0.389 0.000 1.061 419 V CA -0.609 61.811 62.300 0.200 0.000 0.913 419 V CB 1.947 33.812 31.823 0.071 0.000 1.005 419 V HN 1.085 nan 8.190 nan 0.000 0.428 420 N N 3.476 122.376 118.700 0.333 0.000 2.591 420 N HA 0.752 5.491 4.740 -0.002 0.000 0.263 420 N C -1.306 174.383 175.510 0.298 0.000 1.308 420 N CA -0.592 52.669 53.050 0.352 0.000 0.837 420 N CB 2.249 40.873 38.487 0.227 0.000 1.548 420 N HN 0.661 nan 8.380 nan 0.000 0.493 421 V N -2.022 118.054 119.914 0.270 0.000 2.709 421 V HA 0.967 5.086 4.120 -0.002 0.000 0.308 421 V C -0.331 175.824 176.094 0.100 0.000 1.062 421 V CA -0.637 61.775 62.300 0.188 0.000 0.901 421 V CB 0.882 32.873 31.823 0.279 0.000 1.003 421 V HN 1.070 nan 8.190 nan 0.000 0.425 422 S N 1.986 117.719 115.700 0.056 0.000 2.667 422 S HA 0.717 5.186 4.470 -0.002 0.000 0.292 422 S C -0.390 174.227 174.600 0.028 0.000 1.126 422 S CA -0.462 57.764 58.200 0.043 0.000 0.881 422 S CB 1.692 64.926 63.200 0.058 0.000 1.132 422 S HN 1.238 nan 8.310 nan 0.000 0.492 423 Q N -0.330 119.494 119.800 0.039 0.000 2.481 423 Q HA -0.123 4.216 4.340 -0.002 0.000 0.283 423 Q C 0.312 176.346 176.000 0.056 0.000 1.292 423 Q CA 0.580 56.414 55.803 0.053 0.000 0.819 423 Q CB -2.303 26.481 28.738 0.077 0.000 1.202 423 Q HN 0.701 nan 8.270 nan 0.000 0.446 424 L N 0.359 121.621 121.223 0.065 0.000 2.465 424 L HA -0.113 4.225 4.340 -0.002 0.000 0.224 424 L C 2.180 179.175 176.870 0.209 0.000 1.145 424 L CA 1.153 56.066 54.840 0.122 0.000 0.834 424 L CB -0.376 41.782 42.059 0.166 0.000 0.944 424 L HN 0.504 nan 8.230 nan 0.000 0.451 425 N N -0.682 118.092 118.700 0.124 0.000 2.494 425 N HA -0.072 4.667 4.740 -0.002 0.000 0.182 425 N C 0.914 176.488 175.510 0.107 0.000 1.076 425 N CA 0.905 54.014 53.050 0.099 0.000 0.908 425 N CB -0.581 37.938 38.487 0.053 0.000 0.967 425 N HN 0.324 nan 8.380 nan 0.000 0.449 426 T N -2.660 111.972 114.554 0.130 0.000 2.910 426 T HA 0.210 4.559 4.350 -0.002 0.000 0.279 426 T C 0.649 175.465 174.700 0.193 0.000 0.989 426 T CA -0.450 61.724 62.100 0.124 0.000 0.968 426 T CB 1.445 70.372 68.868 0.098 0.000 1.135 426 T HN -0.222 nan 8.240 nan 0.000 0.562 427 D N 0.020 120.506 120.400 0.143 0.000 2.178 427 D HA -0.049 4.590 4.640 -0.002 0.000 0.202 427 D C 0.412 176.830 176.300 0.197 0.000 0.974 427 D CA 0.983 55.076 54.000 0.156 0.000 0.841 427 D CB -0.018 40.832 40.800 0.083 0.000 0.953 427 D HN 0.563 nan 8.370 nan 0.000 0.478 428 N N -0.209 118.586 118.700 0.159 0.000 2.750 428 N HA 0.213 4.951 4.740 -0.002 0.000 0.253 428 N C -2.886 172.747 175.510 0.206 0.000 1.408 428 N CA -1.492 51.661 53.050 0.172 0.000 0.780 428 N CB 1.308 39.880 38.487 0.142 0.000 1.191 428 N HN -0.138 nan 8.380 nan 0.000 0.511 429 P HA 0.032 nan 4.420 nan 0.000 0.268 429 P C -0.521 176.676 177.300 -0.172 0.000 1.208 429 P CA 0.249 63.294 63.100 -0.092 0.000 0.777 429 P CB 0.809 32.319 31.700 -0.316 0.000 0.875 430 E N 2.468 122.513 120.200 -0.258 0.000 2.156 430 E HA 0.326 4.674 4.350 -0.002 0.000 0.279 430 E C -0.753 175.726 176.600 -0.202 0.000 0.965 430 E CA -0.511 55.558 56.400 -0.552 0.000 0.789 430 E CB 0.370 29.812 29.700 -0.430 0.000 1.098 430 E HN 0.313 nan 8.360 nan 0.000 0.397 431 I N 3.761 124.235 120.570 -0.160 0.000 2.365 431 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 431 I C 0.560 176.692 176.117 0.025 0.000 1.004 431 I CA -0.523 60.796 61.300 0.031 0.000 1.311 431 I CB 1.593 39.704 38.000 0.184 0.000 1.401 431 I HN 0.579 nan 8.210 nan 0.000 0.491 432 G N 6.118 114.981 108.800 0.105 0.000 2.495 432 G HA2 0.701 4.660 3.960 -0.002 0.000 0.318 432 G HA3 0.701 4.660 3.960 -0.002 0.000 0.318 432 G C -1.622 173.362 174.900 0.140 0.000 1.257 432 G CA -0.352 44.811 45.100 0.105 0.000 0.962 432 G HN 0.431 nan 8.290 nan 0.000 0.483 433 I N 0.970 121.616 120.570 0.127 0.000 2.619 433 I HA 0.755 4.924 4.170 -0.002 0.000 0.292 433 I C -1.479 174.644 176.117 0.011 0.000 1.100 433 I CA -1.197 60.129 61.300 0.044 0.000 1.043 433 I CB 2.092 40.057 38.000 -0.059 0.000 1.239 433 I HN 0.463 nan 8.210 nan 0.000 0.420 434 L N 7.966 129.170 121.223 -0.031 0.000 2.516 434 L HA 0.606 4.945 4.340 -0.002 0.000 0.267 434 L C -1.794 174.935 176.870 -0.234 0.000 0.957 434 L CA -0.491 54.309 54.840 -0.067 0.000 0.860 434 L CB 1.474 43.576 42.059 0.071 0.000 1.265 434 L HN 0.413 nan 8.230 nan 0.000 0.403 435 I N 4.805 125.211 120.570 -0.272 0.000 2.330 435 I HA 0.288 4.456 4.170 -0.002 0.000 0.286 435 I C 1.269 177.151 176.117 -0.392 0.000 1.025 435 I CA -0.090 61.029 61.300 -0.301 0.000 1.197 435 I CB 1.024 38.939 38.000 -0.141 0.000 1.358 435 I HN 0.810 nan 8.210 nan 0.000 0.467 436 G N 5.476 113.662 108.800 -1.023 0.000 2.464 436 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.217 436 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.217 436 G C 0.584 174.990 174.900 -0.823 0.000 1.138 436 G CA -0.057 44.199 45.100 -1.407 0.000 0.793 436 G HN 0.585 nan 8.290 nan 0.000 0.539 437 E N 0.063 119.958 120.200 -0.509 0.000 2.180 437 E HA 0.267 4.615 4.350 -0.002 0.000 0.283 437 E C 0.208 176.479 176.600 -0.549 0.000 1.061 437 E CA -0.595 55.608 56.400 -0.330 0.000 0.861 437 E CB 0.711 30.366 29.700 -0.075 0.000 1.056 437 E HN 0.270 nan 8.360 nan 0.000 0.407 438 F N 1.360 120.990 119.950 -0.534 0.000 2.186 438 F HA -0.107 4.419 4.527 -0.002 0.000 0.299 438 F C 1.289 176.487 175.800 -1.004 0.000 1.090 438 F CA 0.778 58.074 58.000 -1.172 0.000 1.307 438 F CB -0.033 38.238 39.000 -1.215 0.000 1.019 438 F HN 0.514 nan 8.300 nan 0.000 0.489 439 F N -0.567 119.298 119.950 -0.142 0.000 2.773 439 F HA 0.156 4.682 4.527 -0.002 0.000 0.304 439 F C 1.564 177.340 175.800 -0.040 0.000 1.129 439 F CA 0.238 58.190 58.000 -0.080 0.000 1.378 439 F CB -0.568 38.407 39.000 -0.042 0.000 1.095 439 F HN -0.078 nan 8.300 nan 0.000 0.565 440 L N -1.549 119.710 121.223 0.061 0.000 2.477 440 L HA 0.052 4.391 4.340 -0.002 0.000 0.220 440 L C 0.370 177.330 176.870 0.150 0.000 1.106 440 L CA -0.150 54.743 54.840 0.089 0.000 0.851 440 L CB -0.151 41.943 42.059 0.057 0.000 0.994 440 L HN 0.075 nan 8.230 nan 0.000 0.462 441 W N 1.176 122.407 121.300 -0.115 0.000 2.295 441 W HA 0.284 4.943 4.660 -0.002 0.000 0.335 441 W C 1.434 177.868 176.519 -0.141 0.000 1.351 441 W CA 0.707 57.961 57.345 -0.151 0.000 1.273 441 W CB -0.550 28.820 29.460 -0.150 0.000 1.214 441 W HN 0.267 nan 8.180 nan 0.000 0.563 442 G N 2.211 111.001 108.800 -0.016 0.000 2.176 442 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.232 442 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.232 442 G C 0.954 175.681 174.900 -0.287 0.000 0.986 442 G CA 0.156 45.165 45.100 -0.153 0.000 0.643 442 G HN 0.487 nan 8.290 nan 0.000 0.522 443 K N -0.037 120.245 120.400 -0.198 0.000 2.440 443 K HA 0.425 4.744 4.320 -0.002 0.000 0.206 443 K C 1.021 177.560 176.600 -0.102 0.000 1.025 443 K CA 0.026 56.226 56.287 -0.145 0.000 1.135 443 K CB -0.016 32.469 32.500 -0.025 0.000 0.856 443 K HN 0.603 nan 8.250 nan 0.000 0.502 444 H N -1.694 117.347 119.070 -0.048 0.000 3.179 444 H HA -0.214 4.340 4.556 -0.002 0.000 0.250 444 H C 1.020 176.314 175.328 -0.057 0.000 1.142 444 H CA 0.872 56.879 56.048 -0.068 0.000 1.165 444 H CB -1.995 27.733 29.762 -0.057 0.000 1.253 444 H HN 0.256 nan 8.280 nan 0.000 0.325 445 I N -0.299 120.277 120.570 0.010 0.000 2.252 445 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 445 I C 2.864 178.961 176.117 -0.035 0.000 1.102 445 I CA 1.457 62.762 61.300 0.008 0.000 1.385 445 I CB -0.362 37.630 38.000 -0.014 0.000 1.064 445 I HN 0.515 nan 8.210 nan 0.000 0.414 446 G N 0.707 109.436 108.800 -0.118 0.000 2.459 446 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.217 446 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.217 446 G C 1.766 176.534 174.900 -0.221 0.000 1.183 446 G CA 0.902 45.878 45.100 -0.206 0.000 0.776 446 G HN 0.274 nan 8.290 nan 0.000 0.552 447 R N -0.387 120.005 120.500 -0.181 0.000 2.096 447 R HA -0.187 4.152 4.340 -0.002 0.000 0.240 447 R C 2.283 178.531 176.300 -0.087 0.000 1.139 447 R CA 1.887 57.887 56.100 -0.166 0.000 0.952 447 R CB -0.679 29.590 30.300 -0.051 0.000 0.854 447 R HN 0.602 nan 8.270 nan 0.000 0.436 448 H N -0.329 118.678 119.070 -0.105 0.000 2.395 448 H HA -0.009 4.546 4.556 -0.002 0.000 0.299 448 H C 1.795 177.059 175.328 -0.108 0.000 1.070 448 H CA 1.708 57.704 56.048 -0.087 0.000 1.356 448 H CB 0.265 29.992 29.762 -0.058 0.000 1.401 448 H HN 0.250 nan 8.280 nan 0.000 0.524 449 S N 0.109 115.713 115.700 -0.160 0.000 2.368 449 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 449 S C 2.435 176.877 174.600 -0.263 0.000 1.030 449 S CA 1.129 59.192 58.200 -0.228 0.000 0.999 449 S CB -0.422 62.693 63.200 -0.141 0.000 0.844 449 S HN 0.189 nan 8.310 nan 0.000 0.459 450 V N 2.688 122.472 119.914 -0.217 0.000 2.343 450 V HA -0.183 3.935 4.120 -0.002 0.000 0.247 450 V C 2.715 178.739 176.094 -0.116 0.000 1.051 450 V CA 1.989 64.189 62.300 -0.166 0.000 1.036 450 V CB -1.084 30.589 31.823 -0.249 0.000 0.654 450 V HN 0.707 nan 8.190 nan 0.000 0.451 451 S N -0.317 115.294 115.700 -0.147 0.000 2.423 451 S HA -0.086 4.383 4.470 -0.002 0.000 0.231 451 S C 1.943 176.460 174.600 -0.138 0.000 1.014 451 S CA 1.145 59.290 58.200 -0.093 0.000 0.965 451 S CB -0.558 62.598 63.200 -0.074 0.000 0.785 451 S HN 0.507 nan 8.310 nan 0.000 0.495 452 L N 1.097 122.157 121.223 -0.271 0.000 2.012 452 L HA -0.092 4.246 4.340 -0.002 0.000 0.210 452 L C 2.723 179.478 176.870 -0.192 0.000 1.073 452 L CA 1.236 55.912 54.840 -0.273 0.000 0.748 452 L CB -0.795 41.022 42.059 -0.403 0.000 0.891 452 L HN 0.245 nan 8.230 nan 0.000 0.431 453 V N 0.155 119.917 119.914 -0.254 0.000 2.287 453 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 453 V C 2.425 178.601 176.094 0.136 0.000 1.053 453 V CA 1.805 64.026 62.300 -0.132 0.000 1.027 453 V CB -0.510 31.216 31.823 -0.161 0.000 0.646 453 V HN 0.350 nan 8.190 nan 0.000 0.447 454 L N -0.507 120.777 121.223 0.102 0.000 2.042 454 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 454 L C 2.607 179.549 176.870 0.119 0.000 1.076 454 L CA 1.897 56.819 54.840 0.136 0.000 0.749 454 L CB -0.647 41.494 42.059 0.137 0.000 0.893 454 L HN 0.281 nan 8.230 nan 0.000 0.432 455 K N -0.464 119.988 120.400 0.088 0.000 2.032 455 K HA -0.248 4.070 4.320 -0.002 0.000 0.209 455 K C 1.855 178.542 176.600 0.145 0.000 1.048 455 K CA 1.729 58.066 56.287 0.083 0.000 0.927 455 K CB -0.424 32.101 32.500 0.042 0.000 0.712 455 K HN 0.290 nan 8.250 nan 0.000 0.441 456 W N 0.911 122.208 121.300 -0.004 0.000 2.354 456 W HA -0.170 4.488 4.660 -0.002 0.000 0.315 456 W C 1.355 177.947 176.519 0.121 0.000 1.206 456 W CA 1.606 58.982 57.345 0.050 0.000 1.290 456 W CB -0.424 29.061 29.460 0.040 0.000 1.152 456 W HN 0.021 nan 8.180 nan 0.000 0.489 457 L N 0.785 122.103 121.223 0.159 0.000 2.012 457 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 457 L C 2.673 179.589 176.870 0.077 0.000 1.073 457 L CA 2.067 56.940 54.840 0.054 0.000 0.748 457 L CB -1.108 41.032 42.059 0.135 0.000 0.891 457 L HN -0.013 nan 8.230 nan 0.000 0.431 458 K N 0.111 120.552 120.400 0.068 0.000 2.063 458 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 458 K C 1.855 178.445 176.600 -0.018 0.000 1.048 458 K CA 1.644 57.954 56.287 0.039 0.000 0.928 458 K CB 0.005 32.528 32.500 0.038 0.000 0.713 458 K HN 0.291 nan 8.250 nan 0.000 0.442 459 N N 1.075 119.749 118.700 -0.044 0.000 2.409 459 N HA -0.082 4.657 4.740 -0.002 0.000 0.179 459 N C 1.769 177.196 175.510 -0.139 0.000 1.032 459 N CA 1.203 54.211 53.050 -0.069 0.000 0.898 459 N CB -0.051 38.418 38.487 -0.030 0.000 0.971 459 N HN 0.493 nan 8.380 nan 0.000 0.441 460 I N -4.133 116.293 120.570 -0.240 0.000 2.876 460 I HA 0.274 4.443 4.170 -0.002 0.000 0.264 460 I C 1.235 177.198 176.117 -0.257 0.000 1.204 460 I CA 0.924 62.055 61.300 -0.281 0.000 1.485 460 I CB 0.106 37.835 38.000 -0.452 0.000 1.103 460 I HN 0.033 nan 8.210 nan 0.000 0.446 461 G N -0.060 108.615 108.800 -0.208 0.000 2.425 461 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.177 461 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.177 461 G C -0.149 174.615 174.900 -0.227 0.000 0.999 461 G CA -0.567 44.400 45.100 -0.223 0.000 0.723 461 G HN 0.316 nan 8.290 nan 0.000 0.491 462 Y N 1.591 121.841 120.300 -0.084 0.000 2.597 462 Y HA 0.388 4.937 4.550 -0.002 0.000 0.336 462 Y C 1.725 177.604 175.900 -0.034 0.000 1.216 462 Y CA 0.448 58.520 58.100 -0.047 0.000 1.463 462 Y CB 0.782 39.224 38.460 -0.030 0.000 1.303 462 Y HN -0.110 nan 8.280 nan 0.000 0.576 463 K N 2.007 122.482 120.400 0.125 0.000 2.354 463 K HA 0.188 4.507 4.320 -0.002 0.000 0.194 463 K C -0.204 176.426 176.600 0.052 0.000 1.038 463 K CA 0.444 56.767 56.287 0.060 0.000 1.052 463 K CB 0.488 33.003 32.500 0.025 0.000 0.861 463 K HN 0.639 nan 8.250 nan 0.000 0.535 464 K N -0.264 120.186 120.400 0.084 0.000 2.512 464 K HA 0.685 5.003 4.320 -0.002 0.000 0.263 464 K C -1.301 175.324 176.600 0.041 0.000 0.966 464 K CA -0.756 55.551 56.287 0.032 0.000 0.851 464 K CB 2.599 35.121 32.500 0.037 0.000 1.395 464 K HN -0.030 nan 8.250 nan 0.000 0.440 465 A N 1.085 123.901 122.820 -0.007 0.000 2.599 465 A HA 0.674 4.993 4.320 -0.002 0.000 0.290 465 A C -1.805 175.842 177.584 0.104 0.000 1.101 465 A CA -0.721 51.344 52.037 0.046 0.000 0.674 465 A CB 1.423 20.455 19.000 0.053 0.000 1.277 465 A HN 0.897 nan 8.150 nan 0.000 0.419 466 H N -0.728 118.424 119.070 0.136 0.000 3.008 466 H HA 0.873 5.428 4.556 -0.002 0.000 0.354 466 H C -1.022 174.405 175.328 0.165 0.000 1.252 466 H CA -0.451 55.715 56.048 0.198 0.000 1.117 466 H CB 1.574 31.388 29.762 0.086 0.000 1.857 466 H HN 1.458 nan 8.280 nan 0.000 0.547 467 A N 2.082 124.957 122.820 0.092 0.000 2.435 467 A HA 0.597 4.916 4.320 -0.002 0.000 0.304 467 A C -0.634 176.960 177.584 0.016 0.000 1.064 467 A CA -1.098 50.760 52.037 -0.298 0.000 0.727 467 A CB 1.656 19.910 19.000 -1.242 0.000 1.284 467 A HN 0.794 nan 8.150 nan 0.000 0.415 468 R N 1.773 122.273 120.500 0.001 0.000 2.343 468 R HA 0.747 5.085 4.340 -0.002 0.000 0.320 468 R C -1.493 174.852 176.300 0.076 0.000 0.956 468 R CA -0.343 55.819 56.100 0.104 0.000 0.836 468 R CB 0.777 31.133 30.300 0.093 0.000 1.151 468 R HN 0.546 nan 8.270 nan 0.000 0.450 469 I N 3.765 124.441 120.570 0.177 0.000 2.533 469 I HA 0.290 4.459 4.170 -0.002 0.000 0.290 469 I C 0.179 176.455 176.117 0.265 0.000 1.056 469 I CA -1.207 60.193 61.300 0.167 0.000 1.057 469 I CB 2.057 40.087 38.000 0.049 0.000 1.240 469 I HN 0.419 nan 8.210 nan 0.000 0.423 470 L N 4.607 125.986 121.223 0.260 0.000 2.461 470 L HA 0.087 4.426 4.340 -0.002 0.000 0.272 470 L C 1.591 178.645 176.870 0.307 0.000 1.197 470 L CA 0.344 55.360 54.840 0.293 0.000 0.836 470 L CB 0.627 42.880 42.059 0.324 0.000 1.105 470 L HN 0.767 nan 8.230 nan 0.000 0.477 471 E N 1.360 121.763 120.200 0.338 0.000 2.265 471 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 471 E C 1.196 177.942 176.600 0.243 0.000 0.996 471 E CA 0.948 57.555 56.400 0.345 0.000 0.832 471 E CB 0.170 30.099 29.700 0.382 0.000 0.756 471 E HN 0.662 nan 8.360 nan 0.000 0.491 472 N N 0.312 119.164 118.700 0.253 0.000 2.398 472 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 472 N C 0.234 175.914 175.510 0.284 0.000 1.122 472 N CA 0.246 53.450 53.050 0.257 0.000 0.866 472 N CB -0.060 38.583 38.487 0.260 0.000 0.970 472 N HN -0.090 nan 8.380 nan 0.000 0.462 473 N N 1.163 119.964 118.700 0.169 0.000 3.229 473 N HA 0.111 4.849 4.740 -0.002 0.000 0.275 473 N C 0.630 176.009 175.510 -0.218 0.000 1.225 473 N CA -0.414 52.530 53.050 -0.175 0.000 1.119 473 N CB -0.041 38.339 38.487 -0.179 0.000 1.392 473 N HN 0.115 nan 8.380 nan 0.000 0.520 474 I N 2.188 122.660 120.570 -0.164 0.000 2.179 474 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 474 I C 2.099 178.095 176.117 -0.201 0.000 1.088 474 I CA 1.339 62.565 61.300 -0.122 0.000 1.357 474 I CB 0.092 38.062 38.000 -0.050 0.000 1.051 474 I HN 0.349 nan 8.210 nan 0.000 0.409 475 R N -0.407 119.914 120.500 -0.298 0.000 2.096 475 R HA -0.206 4.132 4.340 -0.002 0.000 0.240 475 R C 2.544 178.630 176.300 -0.357 0.000 1.139 475 R CA 1.833 57.729 56.100 -0.340 0.000 0.952 475 R CB -0.886 29.123 30.300 -0.485 0.000 0.854 475 R HN 0.410 nan 8.270 nan 0.000 0.436 476 S N 0.524 115.988 115.700 -0.393 0.000 2.383 476 S HA -0.072 4.396 4.470 -0.002 0.000 0.227 476 S C 1.963 176.457 174.600 -0.177 0.000 1.026 476 S CA 0.803 58.840 58.200 -0.272 0.000 0.981 476 S CB -0.112 62.979 63.200 -0.182 0.000 0.818 476 S HN 0.189 nan 8.310 nan 0.000 0.472 477 I N 1.539 121.976 120.570 -0.223 0.000 2.099 477 I HA -0.256 3.913 4.170 -0.002 0.000 0.239 477 I C 2.554 178.546 176.117 -0.207 0.000 1.066 477 I CA 1.554 62.679 61.300 -0.292 0.000 1.324 477 I CB -0.372 37.512 38.000 -0.194 0.000 1.037 477 I HN 0.282 nan 8.210 nan 0.000 0.401 478 K N 0.575 120.880 120.400 -0.157 0.000 2.074 478 K HA -0.244 4.074 4.320 -0.002 0.000 0.209 478 K C 2.156 178.669 176.600 -0.145 0.000 1.048 478 K CA 1.565 57.781 56.287 -0.118 0.000 0.926 478 K CB -0.533 31.904 32.500 -0.106 0.000 0.713 478 K HN 0.346 nan 8.250 nan 0.000 0.444 479 L N 0.286 121.363 121.223 -0.243 0.000 1.970 479 L HA -0.225 4.113 4.340 -0.002 0.000 0.212 479 L C 2.228 178.846 176.870 -0.421 0.000 1.071 479 L CA 1.650 56.266 54.840 -0.373 0.000 0.751 479 L CB -0.246 41.457 42.059 -0.592 0.000 0.889 479 L HN 0.037 nan 8.230 nan 0.000 0.432 480 F N 0.324 120.057 119.950 -0.361 0.000 2.186 480 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 480 F C 2.551 178.278 175.800 -0.121 0.000 1.090 480 F CA 1.366 59.071 58.000 -0.492 0.000 1.307 480 F CB -0.391 38.122 39.000 -0.812 0.000 1.019 480 F HN 0.164 nan 8.300 nan 0.000 0.489 481 E N -0.191 120.050 120.200 0.068 0.000 2.110 481 E HA -0.195 4.153 4.350 -0.002 0.000 0.193 481 E C 2.253 178.917 176.600 0.107 0.000 0.988 481 E CA 1.518 57.999 56.400 0.134 0.000 0.804 481 E CB -0.325 29.423 29.700 0.081 0.000 0.745 481 E HN 0.374 nan 8.360 nan 0.000 0.458 482 S N 0.273 115.992 115.700 0.031 0.000 2.547 482 S HA -0.050 4.419 4.470 -0.002 0.000 0.235 482 S C 1.579 176.211 174.600 0.052 0.000 0.980 482 S CA 0.546 58.760 58.200 0.024 0.000 0.941 482 S CB -0.094 63.097 63.200 -0.014 0.000 0.763 482 S HN 0.164 nan 8.310 nan 0.000 0.532 483 L N 0.350 121.649 121.223 0.125 0.000 2.808 483 L HA 0.458 4.797 4.340 -0.002 0.000 0.246 483 L C 1.585 178.629 176.870 0.291 0.000 1.153 483 L CA 0.261 55.222 54.840 0.201 0.000 0.956 483 L CB 0.260 42.464 42.059 0.242 0.000 1.270 483 L HN 0.494 nan 8.230 nan 0.000 0.528 484 G N -0.318 108.641 108.800 0.265 0.000 2.157 484 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.239 484 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.239 484 G C 0.148 175.177 174.900 0.216 0.000 0.982 484 G CA -0.554 44.660 45.100 0.190 0.000 0.650 484 G HN 0.177 nan 8.290 nan 0.000 0.527 485 F N 1.049 121.092 119.950 0.156 0.000 2.495 485 F HA 0.536 5.062 4.527 -0.002 0.000 0.365 485 F C 0.945 176.887 175.800 0.237 0.000 1.090 485 F CA -0.058 58.068 58.000 0.209 0.000 1.235 485 F CB 0.853 40.023 39.000 0.283 0.000 1.119 485 F HN -0.108 nan 8.300 nan 0.000 0.562 486 K N 2.663 123.246 120.400 0.305 0.000 2.203 486 K HA 0.257 4.576 4.320 -0.002 0.000 0.251 486 K C -0.575 176.061 176.600 0.061 0.000 0.944 486 K CA -1.073 55.334 56.287 0.200 0.000 0.829 486 K CB 1.468 34.010 32.500 0.070 0.000 1.125 486 K HN 0.353 nan 8.250 nan 0.000 0.430 487 K N 1.697 121.971 120.400 -0.211 0.000 2.412 487 K HA -0.006 4.313 4.320 -0.002 0.000 0.284 487 K C 0.049 176.470 176.600 -0.298 0.000 1.046 487 K CA 0.543 56.414 56.287 -0.695 0.000 0.999 487 K CB 0.388 32.356 32.500 -0.886 0.000 0.941 487 K HN 0.858 nan 8.250 nan 0.000 0.474 488 T N 1.066 115.508 114.554 -0.187 0.000 3.098 488 T HA 0.106 4.455 4.350 -0.002 0.000 0.246 488 T C 0.036 174.752 174.700 0.027 0.000 0.983 488 T CA -0.063 62.002 62.100 -0.059 0.000 1.094 488 T CB 0.034 68.881 68.868 -0.035 0.000 1.035 488 T HN 0.676 nan 8.240 nan 0.000 0.456 489 K N 0.129 120.583 120.400 0.091 0.000 2.522 489 K HA 0.577 4.896 4.320 -0.002 0.000 0.275 489 K C -1.295 175.407 176.600 0.171 0.000 1.006 489 K CA -1.194 55.181 56.287 0.147 0.000 0.890 489 K CB 1.771 34.285 32.500 0.024 0.000 1.475 489 K HN -0.044 nan 8.250 nan 0.000 0.441 490 K N 0.376 120.738 120.400 -0.063 0.000 2.451 490 K HA 0.102 4.421 4.320 -0.002 0.000 0.280 490 K C 0.207 176.627 176.600 -0.299 0.000 1.020 490 K CA 0.459 56.453 56.287 -0.488 0.000 1.008 490 K CB 0.535 32.763 32.500 -0.453 0.000 0.917 490 K HN 0.755 nan 8.250 nan 0.000 0.478 491 G N 4.040 112.629 108.800 -0.351 0.000 3.380 491 G HA2 0.168 4.127 3.960 -0.002 0.000 0.188 491 G HA3 0.168 4.127 3.960 -0.002 0.000 0.188 491 G C -0.081 174.654 174.900 -0.274 0.000 1.892 491 G CA -0.165 44.796 45.100 -0.232 0.000 0.912 491 G HN 0.567 nan 8.290 nan 0.000 0.609 492 R N -0.607 119.699 120.500 -0.322 0.000 2.523 492 R HA 0.363 4.702 4.340 -0.002 0.000 0.229 492 R C 1.581 177.753 176.300 -0.214 0.000 1.265 492 R CA -0.328 55.573 56.100 -0.332 0.000 1.081 492 R CB 0.430 30.323 30.300 -0.679 0.000 1.540 492 R HN 0.564 nan 8.270 nan 0.000 0.560 493 E N 0.667 120.852 120.200 -0.025 0.000 2.086 493 E HA -0.268 4.081 4.350 -0.002 0.000 0.205 493 E C 0.252 176.825 176.600 -0.044 0.000 1.027 493 E CA 1.907 58.315 56.400 0.014 0.000 0.830 493 E CB -0.022 29.749 29.700 0.119 0.000 0.751 493 E HN 0.376 nan 8.360 nan 0.000 0.456 494 N N -0.166 118.554 118.700 0.034 0.000 2.328 494 N HA 0.096 4.834 4.740 -0.002 0.000 0.247 494 N C -1.052 174.453 175.510 -0.009 0.000 1.165 494 N CA -0.173 52.886 53.050 0.016 0.000 0.873 494 N CB 0.859 39.420 38.487 0.123 0.000 1.125 494 N HN 0.064 nan 8.380 nan 0.000 0.513 495 E N 0.077 120.180 120.200 -0.162 0.000 2.191 495 E HA 0.307 4.656 4.350 -0.002 0.000 0.274 495 E C -1.355 175.082 176.600 -0.273 0.000 0.948 495 E CA -0.669 55.676 56.400 -0.093 0.000 0.802 495 E CB 1.325 30.937 29.700 -0.145 0.000 1.137 495 E HN 0.113 nan 8.360 nan 0.000 0.397 496 W N 3.555 124.910 121.300 0.092 0.000 2.819 496 W HA 0.419 5.077 4.660 -0.002 0.000 0.337 496 W C -0.613 175.949 176.519 0.073 0.000 1.077 496 W CA -0.776 56.596 57.345 0.046 0.000 1.226 496 W CB 1.256 30.749 29.460 0.055 0.000 1.419 496 W HN 0.305 nan 8.180 nan 0.000 0.502 497 I N 3.513 124.227 120.570 0.239 0.000 2.304 497 I HA 0.205 4.374 4.170 -0.002 0.000 0.291 497 I C -0.875 175.279 176.117 0.062 0.000 1.018 497 I CA -1.202 60.197 61.300 0.166 0.000 1.260 497 I CB -0.046 37.980 38.000 0.043 0.000 1.390 497 I HN 0.349 nan 8.210 nan 0.000 0.475 498 Y N 4.677 125.074 120.300 0.162 0.000 2.341 498 Y HA 0.397 4.946 4.550 -0.002 0.000 0.337 498 Y C 0.539 176.614 175.900 0.292 0.000 1.014 498 Y CA -0.490 57.731 58.100 0.201 0.000 1.111 498 Y CB 1.664 40.230 38.460 0.178 0.000 1.194 498 Y HN 0.499 nan 8.280 nan 0.000 0.462 499 E N 1.788 122.151 120.200 0.272 0.000 2.277 499 E HA 0.664 5.013 4.350 -0.002 0.000 0.266 499 E C -1.532 174.948 176.600 -0.200 0.000 0.901 499 E CA -1.025 55.417 56.400 0.070 0.000 0.782 499 E CB 3.127 32.842 29.700 0.024 0.000 1.228 499 E HN 0.335 nan 8.360 nan 0.000 0.424 500 V N 2.181 121.804 119.914 -0.484 0.000 2.925 500 V HA 0.355 4.474 4.120 -0.002 0.000 0.311 500 V C -1.514 174.412 176.094 -0.281 0.000 1.104 500 V CA -0.755 61.201 62.300 -0.574 0.000 0.954 500 V CB 2.229 33.283 31.823 -1.282 0.000 1.022 500 V HN 0.838 nan 8.190 nan 0.000 0.427 501 N N 4.700 123.297 118.700 -0.171 0.000 2.421 501 N HA 0.607 5.346 4.740 -0.002 0.000 0.285 501 N C -0.829 174.639 175.510 -0.070 0.000 1.027 501 N CA -0.655 52.341 53.050 -0.089 0.000 0.918 501 N CB 1.517 39.973 38.487 -0.051 0.000 1.152 501 N HN 0.409 nan 8.380 nan 0.000 0.485 502 L N 0.000 121.203 121.223 -0.033 0.000 2.949 502 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 502 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 502 L CB 0.000 42.078 42.059 0.031 0.000 0.961 502 L HN 0.000 nan 8.230 nan 0.000 0.502