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 2dzo_1_D DATA FIRST_RESID 348 DATA SEQUENCE ERRLIFGTIA SKMSLAPEAD LDSLIIRNDS LSGAVIAAIM QEAGLRAVRK DATA SEQUENCE NRYVILQSDL EEAYATQ 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 348 E HA 0.000 nan 4.350 nan 0.000 0.291 348 E C 0.000 176.663 176.600 0.105 0.000 1.382 348 E CA 0.000 56.446 56.400 0.076 0.000 0.976 348 E CB 0.000 29.727 29.700 0.044 0.000 0.812 349 R N 1.772 122.331 120.500 0.098 0.000 2.526 349 R HA -0.056 4.283 4.340 -0.001 0.000 0.319 349 R C 0.854 177.247 176.300 0.156 0.000 0.888 349 R CA 0.693 56.850 56.100 0.095 0.000 1.127 349 R CB 0.095 30.437 30.300 0.070 0.000 0.888 349 R HN 0.295 nan 8.270 nan 0.000 0.410 350 R N 4.485 125.061 120.500 0.127 0.000 2.313 350 R HA -0.017 4.323 4.340 -0.001 0.000 0.199 350 R C 1.474 177.887 176.300 0.187 0.000 0.958 350 R CA 0.021 56.216 56.100 0.159 0.000 1.047 350 R CB 0.148 30.485 30.300 0.061 0.000 0.955 350 R HN 0.459 nan 8.270 nan 0.000 0.481 351 L N 1.029 122.331 121.223 0.131 0.000 1.909 351 L HA -0.168 4.171 4.340 -0.001 0.000 0.216 351 L C 1.973 178.900 176.870 0.096 0.000 1.097 351 L CA 1.575 56.469 54.840 0.090 0.000 0.777 351 L CB -1.008 41.084 42.059 0.054 0.000 0.887 351 L HN 0.180 nan 8.230 nan 0.000 0.432 352 I N 0.017 120.616 120.570 0.048 0.000 2.242 352 I HA -0.446 3.724 4.170 -0.001 0.000 0.242 352 I C 2.546 178.683 176.117 0.032 0.000 0.998 352 I CA 1.652 62.952 61.300 0.001 0.000 1.283 352 I CB -1.484 36.469 38.000 -0.078 0.000 0.985 352 I HN 0.260 nan 8.210 nan 0.000 0.415 353 F N 0.804 120.764 119.950 0.016 0.000 2.024 353 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 353 F C 2.764 178.570 175.800 0.010 0.000 1.256 353 F CA 2.041 60.049 58.000 0.015 0.000 1.205 353 F CB -1.137 37.869 39.000 0.011 0.000 0.943 353 F HN 0.154 nan 8.300 nan 0.000 0.529 354 G N -0.644 108.324 108.800 0.279 0.000 2.679 354 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.222 354 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.222 354 G C 1.468 176.428 174.900 0.101 0.000 1.164 354 G CA 1.918 47.098 45.100 0.133 0.000 0.769 354 G HN 0.436 nan 8.290 nan 0.000 0.610 355 T N 1.379 115.986 114.554 0.088 0.000 2.570 355 T HA -0.181 4.168 4.350 -0.001 0.000 0.266 355 T C 2.350 177.080 174.700 0.050 0.000 1.071 355 T CA 1.512 63.645 62.100 0.055 0.000 1.172 355 T CB -0.324 68.569 68.868 0.040 0.000 0.864 355 T HN 0.306 nan 8.240 nan 0.000 0.421 356 I N 1.367 121.968 120.570 0.051 0.000 2.335 356 I HA -0.223 3.946 4.170 -0.001 0.000 0.251 356 I C 2.874 179.025 176.117 0.058 0.000 1.129 356 I CA 1.126 62.450 61.300 0.041 0.000 1.402 356 I CB -0.569 37.444 38.000 0.022 0.000 1.069 356 I HN 0.233 nan 8.210 nan 0.000 0.424 357 A N 0.885 123.757 122.820 0.087 0.000 2.019 357 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 357 A C 2.502 180.118 177.584 0.054 0.000 1.164 357 A CA 1.953 54.039 52.037 0.083 0.000 0.644 357 A CB -0.623 18.438 19.000 0.101 0.000 0.805 357 A HN 0.563 nan 8.150 nan 0.000 0.449 358 S N 0.043 115.770 115.700 0.045 0.000 2.343 358 S HA -0.181 4.288 4.470 -0.001 0.000 0.219 358 S C 1.917 176.532 174.600 0.026 0.000 1.033 358 S CA 1.416 59.635 58.200 0.031 0.000 1.014 358 S CB -0.446 62.770 63.200 0.026 0.000 0.915 358 S HN 0.388 nan 8.310 nan 0.000 0.435 359 K N 1.182 121.597 120.400 0.025 0.000 2.442 359 K HA 0.119 4.439 4.320 -0.001 0.000 0.198 359 K C 0.519 177.133 176.600 0.023 0.000 1.044 359 K CA 0.459 56.758 56.287 0.020 0.000 0.948 359 K CB -0.386 32.124 32.500 0.017 0.000 0.762 359 K HN 0.535 nan 8.250 nan 0.000 0.472 360 M N 0.200 119.819 119.600 0.032 0.000 2.573 360 M HA 0.114 4.593 4.480 -0.001 0.000 0.309 360 M C -0.044 176.280 176.300 0.039 0.000 1.202 360 M CA -0.580 54.742 55.300 0.037 0.000 0.975 360 M CB 1.952 34.580 32.600 0.047 0.000 1.600 360 M HN -0.227 nan 8.290 nan 0.000 0.479 361 S N 2.533 118.262 115.700 0.048 0.000 2.464 361 S HA 0.538 5.007 4.470 -0.001 0.000 0.313 361 S C -0.706 173.931 174.600 0.062 0.000 1.078 361 S CA -0.752 57.481 58.200 0.056 0.000 1.096 361 S CB -0.446 62.799 63.200 0.074 0.000 1.032 361 S HN 0.347 nan 8.310 nan 0.000 0.498 362 L N 3.003 124.256 121.223 0.050 0.000 2.296 362 L HA 0.628 4.967 4.340 -0.001 0.000 0.286 362 L C 0.647 177.540 176.870 0.039 0.000 1.023 362 L CA -0.366 54.501 54.840 0.044 0.000 0.812 362 L CB 1.077 43.157 42.059 0.035 0.000 1.223 362 L HN 0.743 nan 8.230 nan 0.000 0.421 363 A N 6.294 129.136 122.820 0.038 0.000 2.555 363 A HA 0.234 4.553 4.320 -0.001 0.000 0.233 363 A C -1.214 176.382 177.584 0.020 0.000 1.060 363 A CA -0.449 51.608 52.037 0.033 0.000 0.759 363 A CB -0.508 18.505 19.000 0.022 0.000 0.995 363 A HN 0.751 nan 8.150 nan 0.000 0.506 364 P HA -0.223 nan 4.420 nan 0.000 0.217 364 P C 0.566 177.867 177.300 0.001 0.000 1.148 364 P CA 1.975 65.082 63.100 0.010 0.000 0.828 364 P CB 0.105 31.812 31.700 0.012 0.000 0.783 365 E N 0.844 121.044 120.200 -0.001 0.000 2.086 365 E HA 0.191 4.540 4.350 -0.001 0.000 0.190 365 E C 1.172 177.763 176.600 -0.015 0.000 0.975 365 E CA 0.200 56.595 56.400 -0.009 0.000 0.813 365 E CB -1.162 28.533 29.700 -0.008 0.000 0.768 365 E HN 0.118 nan 8.360 nan 0.000 0.457 366 A N 2.306 125.119 122.820 -0.011 0.000 2.552 366 A HA -0.142 4.178 4.320 -0.001 0.000 0.275 366 A C -0.129 177.433 177.584 -0.037 0.000 0.917 366 A CA 1.070 53.096 52.037 -0.018 0.000 1.021 366 A CB -0.387 18.610 19.000 -0.006 0.000 0.774 366 A HN 0.271 nan 8.150 nan 0.000 0.426 367 D N 2.266 122.634 120.400 -0.054 0.000 2.477 367 D HA 0.363 5.002 4.640 -0.001 0.000 0.239 367 D C 0.306 176.532 176.300 -0.123 0.000 1.102 367 D CA -0.553 53.398 54.000 -0.080 0.000 0.901 367 D CB 0.458 41.213 40.800 -0.075 0.000 1.026 367 D HN 0.279 nan 8.370 nan 0.000 0.515 368 L N 2.964 124.098 121.223 -0.149 0.000 2.554 368 L HA 0.139 4.479 4.340 -0.001 0.000 0.226 368 L C 1.369 178.010 176.870 -0.381 0.000 1.137 368 L CA 0.898 55.586 54.840 -0.252 0.000 0.863 368 L CB -0.148 41.777 42.059 -0.223 0.000 0.985 368 L HN 0.409 nan 8.230 nan 0.000 0.451 369 D N -0.944 119.300 120.400 -0.260 0.000 2.106 369 D HA -0.252 4.388 4.640 -0.001 0.000 0.191 369 D C 2.080 178.221 176.300 -0.265 0.000 0.997 369 D CA 1.623 55.479 54.000 -0.240 0.000 0.834 369 D CB -0.039 40.673 40.800 -0.148 0.000 0.956 369 D HN 0.402 nan 8.370 nan 0.000 0.448 370 S N 0.486 116.051 115.700 -0.224 0.000 2.452 370 S HA -0.238 4.232 4.470 -0.001 0.000 0.253 370 S C 2.260 176.668 174.600 -0.320 0.000 1.061 370 S CA 1.594 59.660 58.200 -0.223 0.000 1.273 370 S CB -0.706 62.377 63.200 -0.195 0.000 1.191 370 S HN 0.231 nan 8.310 nan 0.000 0.430 371 L N 1.098 122.067 121.223 -0.424 0.000 2.010 371 L HA -0.226 4.114 4.340 -0.001 0.000 0.219 371 L C 2.464 179.104 176.870 -0.384 0.000 1.077 371 L CA 2.211 56.708 54.840 -0.572 0.000 0.773 371 L CB -1.003 40.831 42.059 -0.375 0.000 0.892 371 L HN 0.488 nan 8.230 nan 0.000 0.436 372 I N 0.712 120.946 120.570 -0.559 0.000 2.069 372 I HA -0.322 3.847 4.170 -0.001 0.000 0.237 372 I C 2.146 178.224 176.117 -0.065 0.000 1.053 372 I CA 1.803 62.912 61.300 -0.317 0.000 1.311 372 I CB -0.601 37.120 38.000 -0.465 0.000 1.030 372 I HN 0.306 nan 8.210 nan 0.000 0.398 373 I N -0.229 120.267 120.570 -0.124 0.000 3.472 373 I HA -0.023 4.146 4.170 -0.001 0.000 0.313 373 I C 1.576 177.674 176.117 -0.032 0.000 1.173 373 I CA 0.478 61.742 61.300 -0.059 0.000 1.198 373 I CB -0.498 37.457 38.000 -0.074 0.000 0.992 373 I HN 0.203 nan 8.210 nan 0.000 0.538 374 R N 1.853 122.351 120.500 -0.003 0.000 1.741 374 R HA 0.156 4.496 4.340 -0.001 0.000 0.135 374 R C 1.583 177.933 176.300 0.083 0.000 2.034 374 R CA 0.467 56.589 56.100 0.037 0.000 1.732 374 R CB -0.624 29.710 30.300 0.057 0.000 1.201 374 R HN 0.456 nan 8.270 nan 0.000 0.485 375 N N 2.127 120.912 118.700 0.142 0.000 2.551 375 N HA -0.092 4.647 4.740 -0.001 0.000 0.199 375 N C -1.027 174.541 175.510 0.095 0.000 1.277 375 N CA 0.405 53.521 53.050 0.109 0.000 0.870 375 N CB -0.529 38.026 38.487 0.114 0.000 1.028 375 N HN 0.183 nan 8.380 nan 0.000 0.452 376 D N 0.639 121.099 120.400 0.099 0.000 5.766 376 D HA -0.198 4.441 4.640 -0.001 0.000 0.142 376 D C -0.660 175.692 176.300 0.085 0.000 1.191 376 D CA 1.057 55.110 54.000 0.089 0.000 1.048 376 D CB -0.633 40.202 40.800 0.057 0.000 1.098 376 D HN 0.356 nan 8.370 nan 0.000 0.594 377 S N 0.379 116.140 115.700 0.102 0.000 3.740 377 S HA -0.135 4.335 4.470 -0.001 0.000 0.713 377 S C -0.497 174.147 174.600 0.073 0.000 0.505 377 S CA -0.376 57.872 58.200 0.080 0.000 1.448 377 S CB -0.724 62.507 63.200 0.052 0.000 0.874 377 S HN 0.466 nan 8.310 nan 0.000 1.048 378 L N 3.895 125.165 121.223 0.077 0.000 2.334 378 L HA 0.595 4.935 4.340 -0.001 0.000 0.276 378 L C 0.944 177.807 176.870 -0.012 0.000 1.014 378 L CA -0.682 54.181 54.840 0.038 0.000 0.815 378 L CB 1.958 44.048 42.059 0.052 0.000 1.268 378 L HN 0.748 nan 8.230 nan 0.000 0.428 379 S N 1.072 116.758 115.700 -0.025 0.000 2.560 379 S HA 0.036 4.505 4.470 -0.001 0.000 0.284 379 S C 1.308 175.866 174.600 -0.069 0.000 1.327 379 S CA -0.074 58.105 58.200 -0.036 0.000 1.055 379 S CB 1.356 64.537 63.200 -0.031 0.000 0.868 379 S HN 0.838 nan 8.310 nan 0.000 0.506 380 G N 2.178 110.939 108.800 -0.065 0.000 2.485 380 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.221 380 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.221 380 G C 1.466 176.310 174.900 -0.093 0.000 1.115 380 G CA 0.687 45.733 45.100 -0.090 0.000 0.751 380 G HN 1.171 nan 8.290 nan 0.000 0.567 381 A N -0.293 122.487 122.820 -0.066 0.000 1.969 381 A HA 0.195 4.515 4.320 -0.001 0.000 0.218 381 A C 2.486 180.030 177.584 -0.068 0.000 1.169 381 A CA 1.575 53.578 52.037 -0.057 0.000 0.635 381 A CB -0.384 18.591 19.000 -0.040 0.000 0.810 381 A HN 0.371 nan 8.150 nan 0.000 0.445 382 V N 0.004 119.870 119.914 -0.080 0.000 2.535 382 V HA -0.082 4.038 4.120 -0.001 0.000 0.246 382 V C 2.174 178.196 176.094 -0.121 0.000 1.045 382 V CA 1.389 63.641 62.300 -0.081 0.000 1.058 382 V CB -0.322 31.460 31.823 -0.068 0.000 0.689 382 V HN 0.573 nan 8.190 nan 0.000 0.461 383 I N 0.744 121.191 120.570 -0.206 0.000 2.226 383 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 383 I C 2.656 178.617 176.117 -0.259 0.000 1.100 383 I CA 1.539 62.599 61.300 -0.400 0.000 1.374 383 I CB -0.726 36.880 38.000 -0.655 0.000 1.057 383 I HN 0.349 nan 8.210 nan 0.000 0.413 384 A N 0.800 123.521 122.820 -0.165 0.000 2.015 384 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 384 A C 2.528 180.077 177.584 -0.058 0.000 1.163 384 A CA 1.609 53.590 52.037 -0.093 0.000 0.646 384 A CB -0.559 18.401 19.000 -0.067 0.000 0.806 384 A HN 0.434 nan 8.150 nan 0.000 0.448 385 A N 0.201 122.986 122.820 -0.059 0.000 1.872 385 A HA 0.002 4.322 4.320 -0.001 0.000 0.214 385 A C 2.074 179.651 177.584 -0.013 0.000 1.187 385 A CA 1.273 53.290 52.037 -0.033 0.000 0.614 385 A CB -0.565 18.414 19.000 -0.036 0.000 0.826 385 A HN 0.458 nan 8.150 nan 0.000 0.442 386 I N -0.355 120.209 120.570 -0.011 0.000 2.118 386 I HA -0.334 3.836 4.170 -0.001 0.000 0.241 386 I C 2.583 178.737 176.117 0.062 0.000 1.070 386 I CA 1.517 62.847 61.300 0.050 0.000 1.327 386 I CB -0.431 37.636 38.000 0.112 0.000 1.034 386 I HN 0.273 nan 8.210 nan 0.000 0.405 387 M N -0.235 119.390 119.600 0.042 0.000 2.159 387 M HA -0.205 4.275 4.480 -0.001 0.000 0.263 387 M C 2.236 178.559 176.300 0.039 0.000 1.063 387 M CA 1.591 56.925 55.300 0.056 0.000 1.110 387 M CB -1.303 31.323 32.600 0.042 0.000 1.374 387 M HN 0.317 nan 8.290 nan 0.000 0.411 388 Q N 0.578 120.390 119.800 0.020 0.000 1.967 388 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 388 Q C 2.013 178.027 176.000 0.022 0.000 0.985 388 Q CA 1.978 57.790 55.803 0.016 0.000 0.839 388 Q CB -0.418 28.322 28.738 0.004 0.000 0.906 388 Q HN 0.482 nan 8.270 nan 0.000 0.423 389 E N 0.378 120.591 120.200 0.022 0.000 2.130 389 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 389 E C 1.655 178.275 176.600 0.034 0.000 0.998 389 E CA 1.642 58.057 56.400 0.025 0.000 0.806 389 E CB -0.413 29.302 29.700 0.024 0.000 0.738 389 E HN 0.357 nan 8.360 nan 0.000 0.459 390 A N -0.046 122.802 122.820 0.047 0.000 2.024 390 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 390 A C 2.383 179.992 177.584 0.041 0.000 1.164 390 A CA 1.791 53.859 52.037 0.053 0.000 0.643 390 A CB -1.154 17.889 19.000 0.071 0.000 0.806 390 A HN 0.423 nan 8.150 nan 0.000 0.451 391 G N 0.088 108.910 108.800 0.037 0.000 2.404 391 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.214 391 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.214 391 G C 1.498 176.414 174.900 0.027 0.000 1.189 391 G CA 0.851 45.972 45.100 0.034 0.000 0.789 391 G HN 0.442 nan 8.290 nan 0.000 0.533 392 L N 0.055 121.292 121.223 0.023 0.000 2.089 392 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 392 L C 3.100 179.979 176.870 0.015 0.000 1.079 392 L CA 1.418 56.269 54.840 0.018 0.000 0.758 392 L CB -0.605 41.463 42.059 0.015 0.000 0.891 392 L HN 0.167 nan 8.230 nan 0.000 0.433 393 R N 0.449 120.960 120.500 0.018 0.000 2.062 393 R HA -0.090 4.249 4.340 -0.001 0.000 0.231 393 R C 2.532 178.837 176.300 0.009 0.000 1.136 393 R CA 1.350 57.459 56.100 0.014 0.000 0.948 393 R CB -0.618 29.694 30.300 0.020 0.000 0.845 393 R HN 0.363 nan 8.270 nan 0.000 0.430 394 A N 0.727 123.554 122.820 0.012 0.000 2.024 394 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 394 A C 2.252 179.834 177.584 -0.003 0.000 1.164 394 A CA 1.455 53.494 52.037 0.004 0.000 0.643 394 A CB -0.310 18.699 19.000 0.015 0.000 0.806 394 A HN 0.145 nan 8.150 nan 0.000 0.451 395 V N -0.812 119.106 119.914 0.008 0.000 2.599 395 V HA -0.045 4.074 4.120 -0.001 0.000 0.245 395 V C 2.287 178.382 176.094 0.001 0.000 1.046 395 V CA 1.611 63.916 62.300 0.008 0.000 1.065 395 V CB -0.663 31.172 31.823 0.019 0.000 0.703 395 V HN 0.585 nan 8.190 nan 0.000 0.464 396 R N 0.964 121.465 120.500 0.002 0.000 2.369 396 R HA -0.038 4.302 4.340 -0.001 0.000 0.200 396 R C 1.551 177.847 176.300 -0.006 0.000 1.046 396 R CA 1.073 57.173 56.100 0.000 0.000 1.057 396 R CB -0.273 30.029 30.300 0.003 0.000 0.888 396 R HN 0.430 nan 8.270 nan 0.000 0.474 397 K N -0.389 120.004 120.400 -0.013 0.000 2.619 397 K HA 0.149 4.468 4.320 -0.001 0.000 0.201 397 K C -0.710 175.867 176.600 -0.039 0.000 1.090 397 K CA -0.212 56.061 56.287 -0.023 0.000 1.063 397 K CB 0.332 32.818 32.500 -0.022 0.000 0.810 397 K HN 0.109 nan 8.250 nan 0.000 0.506 398 N N 2.069 120.749 118.700 -0.033 0.000 2.691 398 N HA -0.230 4.510 4.740 -0.001 0.000 0.277 398 N C -1.413 174.035 175.510 -0.103 0.000 1.029 398 N CA 0.978 54.000 53.050 -0.046 0.000 0.798 398 N CB -0.373 38.093 38.487 -0.035 0.000 0.922 398 N HN 0.305 nan 8.380 nan 0.000 0.562 399 R N 0.531 120.961 120.500 -0.117 0.000 2.725 399 R HA 0.247 4.586 4.340 -0.001 0.000 0.277 399 R C -0.111 176.103 176.300 -0.144 0.000 0.987 399 R CA -0.786 55.168 56.100 -0.243 0.000 0.901 399 R CB 0.865 31.056 30.300 -0.183 0.000 1.207 399 R HN 0.334 nan 8.270 nan 0.000 0.463 400 Y N -1.105 119.199 120.300 0.007 0.000 2.458 400 Y HA 0.399 4.948 4.550 -0.001 0.000 0.256 400 Y C 0.106 176.011 175.900 0.009 0.000 1.159 400 Y CA -0.600 57.505 58.100 0.008 0.000 1.261 400 Y CB 0.201 38.665 38.460 0.006 0.000 1.119 400 Y HN 0.001 nan 8.280 nan 0.000 0.524 401 V N 2.732 122.745 119.914 0.166 0.000 2.581 401 V HA 0.321 4.440 4.120 -0.001 0.000 0.303 401 V C -0.065 176.059 176.094 0.049 0.000 1.041 401 V CA -1.266 61.121 62.300 0.145 0.000 0.907 401 V CB 2.455 34.356 31.823 0.131 0.000 0.994 401 V HN 0.107 nan 8.190 nan 0.000 0.442 402 I N 5.089 125.691 120.570 0.053 0.000 2.325 402 I HA 0.327 4.496 4.170 -0.001 0.000 0.291 402 I C -0.271 175.859 176.117 0.021 0.000 1.019 402 I CA -0.224 61.096 61.300 0.034 0.000 1.302 402 I CB 1.151 39.177 38.000 0.043 0.000 1.401 402 I HN 0.376 nan 8.210 nan 0.000 0.485 403 L N 5.926 127.155 121.223 0.009 0.000 2.399 403 L HA 0.195 4.534 4.340 -0.001 0.000 0.266 403 L C 1.455 178.328 176.870 0.005 0.000 1.114 403 L CA -0.523 54.318 54.840 0.002 0.000 0.804 403 L CB 0.906 42.961 42.059 -0.007 0.000 1.146 403 L HN 0.628 nan 8.230 nan 0.000 0.451 404 Q N 1.247 121.045 119.800 -0.002 0.000 2.028 404 Q HA -0.294 4.046 4.340 -0.001 0.000 0.213 404 Q C 2.170 178.171 176.000 0.002 0.000 1.017 404 Q CA 2.509 58.307 55.803 -0.007 0.000 0.875 404 Q CB -0.507 28.222 28.738 -0.015 0.000 0.962 404 Q HN 0.905 nan 8.270 nan 0.000 0.413 405 S N 0.757 116.459 115.700 0.003 0.000 2.426 405 S HA -0.280 4.189 4.470 -0.001 0.000 0.259 405 S C 1.511 176.125 174.600 0.023 0.000 1.096 405 S CA 2.313 60.519 58.200 0.010 0.000 1.219 405 S CB -0.568 62.636 63.200 0.006 0.000 1.124 405 S HN 0.443 nan 8.310 nan 0.000 0.436 406 D N 1.467 121.881 120.400 0.023 0.000 2.133 406 D HA -0.119 4.520 4.640 -0.001 0.000 0.192 406 D C 2.110 178.442 176.300 0.053 0.000 1.001 406 D CA 1.654 55.674 54.000 0.034 0.000 0.844 406 D CB -0.617 40.200 40.800 0.029 0.000 0.944 406 D HN 0.472 nan 8.370 nan 0.000 0.447 407 L N 0.545 121.800 121.223 0.053 0.000 1.970 407 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 407 L C 2.567 179.495 176.870 0.097 0.000 1.071 407 L CA 1.138 56.025 54.840 0.078 0.000 0.751 407 L CB -0.465 41.623 42.059 0.049 0.000 0.889 407 L HN -0.074 nan 8.230 nan 0.000 0.432 408 E N 0.523 120.757 120.200 0.057 0.000 2.086 408 E HA -0.271 4.079 4.350 -0.001 0.000 0.200 408 E C 1.997 178.671 176.600 0.125 0.000 1.012 408 E CA 2.003 58.441 56.400 0.065 0.000 0.812 408 E CB -0.088 29.628 29.700 0.027 0.000 0.743 408 E HN 0.652 nan 8.360 nan 0.000 0.453 409 E N -1.000 119.255 120.200 0.093 0.000 2.299 409 E HA 0.043 4.392 4.350 -0.001 0.000 0.193 409 E C 1.923 178.579 176.600 0.094 0.000 0.998 409 E CA 0.731 57.183 56.400 0.086 0.000 0.851 409 E CB -0.065 29.666 29.700 0.052 0.000 0.795 409 E HN 0.214 nan 8.360 nan 0.000 0.492 410 A N 0.907 123.792 122.820 0.108 0.000 2.014 410 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 410 A C 1.904 179.569 177.584 0.136 0.000 1.163 410 A CA 0.893 52.989 52.037 0.099 0.000 0.652 410 A CB -0.694 18.364 19.000 0.098 0.000 0.808 410 A HN 0.409 nan 8.150 nan 0.000 0.449 411 Y N 0.674 121.003 120.300 0.048 0.000 2.133 411 Y HA -0.015 4.535 4.550 -0.000 0.000 0.287 411 Y C 2.596 178.519 175.900 0.038 0.000 1.134 411 Y CA 1.148 59.283 58.100 0.058 0.000 1.133 411 Y CB -0.719 37.784 38.460 0.071 0.000 0.987 411 Y HN 0.280 nan 8.280 nan 0.000 0.502 412 A N -0.819 122.053 122.820 0.088 0.000 2.093 412 A HA -0.245 4.074 4.320 -0.001 0.000 0.222 412 A C 2.102 179.639 177.584 -0.078 0.000 1.162 412 A CA 2.249 54.272 52.037 -0.023 0.000 0.655 412 A CB -1.330 17.702 19.000 0.054 0.000 0.805 412 A HN 0.552 nan 8.150 nan 0.000 0.461 413 T N -0.064 114.458 114.554 -0.053 0.000 3.035 413 T HA 0.021 4.370 4.350 -0.001 0.000 0.268 413 T C 0.774 175.420 174.700 -0.091 0.000 1.109 413 T CA 1.086 63.155 62.100 -0.051 0.000 1.119 413 T CB -0.118 68.740 68.868 -0.018 0.000 0.900 413 T HN 0.729 nan 8.240 nan 0.000 0.503 414 Q N 0.000 119.699 119.800 -0.169 0.000 2.315 414 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 414 Q CA 0.000 55.694 55.803 -0.181 0.000 1.022 414 Q CB 0.000 28.659 28.738 -0.131 0.000 1.108 414 Q HN 0.000 nan 8.270 nan 0.000 0.481