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 2dzn_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 0.000 176.652 176.600 0.086 0.000 1.382 348 E CA 0.000 56.443 56.400 0.071 0.000 0.976 348 E CB 0.000 29.722 29.700 0.037 0.000 0.812 349 R N 1.476 122.035 120.500 0.098 0.000 2.486 349 R HA 0.006 4.349 4.340 0.004 0.000 0.303 349 R C 1.133 177.529 176.300 0.160 0.000 0.958 349 R CA 0.594 56.755 56.100 0.101 0.000 1.077 349 R CB 0.415 30.763 30.300 0.081 0.000 0.921 349 R HN 0.199 nan 8.270 nan 0.000 0.406 350 R N 4.274 124.847 120.500 0.122 0.000 2.057 350 R HA -0.095 4.247 4.340 0.004 0.000 0.224 350 R C 1.924 178.322 176.300 0.163 0.000 1.136 350 R CA 0.612 56.800 56.100 0.145 0.000 0.968 350 R CB -0.740 29.604 30.300 0.072 0.000 0.863 350 R HN 0.563 nan 8.270 nan 0.000 0.433 351 L N 1.940 123.222 121.223 0.098 0.000 2.241 351 L HA -0.352 3.991 4.340 0.004 0.000 0.244 351 L C 1.987 178.901 176.870 0.072 0.000 1.128 351 L CA 2.225 57.108 54.840 0.071 0.000 0.849 351 L CB -0.943 41.144 42.059 0.048 0.000 0.965 351 L HN 0.301 nan 8.230 nan 0.000 0.444 352 I N -1.402 119.200 120.570 0.054 0.000 2.226 352 I HA -0.344 3.829 4.170 0.004 0.000 0.245 352 I C 2.545 178.664 176.117 0.003 0.000 1.100 352 I CA 1.520 62.817 61.300 -0.004 0.000 1.374 352 I CB -0.440 37.516 38.000 -0.074 0.000 1.057 352 I HN 0.226 nan 8.210 nan 0.000 0.413 353 F N 1.177 121.141 119.950 0.023 0.000 2.095 353 F HA -0.202 4.326 4.527 0.002 0.000 0.298 353 F C 2.566 178.379 175.800 0.020 0.000 1.104 353 F CA 1.739 59.755 58.000 0.027 0.000 1.232 353 F CB -0.668 38.351 39.000 0.031 0.000 0.987 353 F HN 0.043 nan 8.300 nan 0.000 0.475 354 G N -1.359 107.576 108.800 0.224 0.000 2.402 354 G HA2 -0.204 3.758 3.960 0.004 0.000 0.216 354 G HA3 -0.204 3.758 3.960 0.004 0.000 0.216 354 G C 1.625 176.576 174.900 0.084 0.000 1.162 354 G CA 1.346 46.523 45.100 0.128 0.000 0.777 354 G HN 0.285 nan 8.290 nan 0.000 0.539 355 T N 1.382 115.975 114.554 0.064 0.000 2.720 355 T HA -0.065 4.287 4.350 0.004 0.000 0.268 355 T C 2.368 177.087 174.700 0.031 0.000 1.037 355 T CA 1.093 63.215 62.100 0.036 0.000 1.144 355 T CB -0.133 68.747 68.868 0.020 0.000 0.864 355 T HN 0.260 nan 8.240 nan 0.000 0.444 356 I N 1.155 121.742 120.570 0.029 0.000 2.333 356 I HA -0.054 4.118 4.170 0.004 0.000 0.246 356 I C 2.937 179.082 176.117 0.046 0.000 1.106 356 I CA 0.793 62.105 61.300 0.021 0.000 1.411 356 I CB -0.484 37.511 38.000 -0.010 0.000 1.082 356 I HN 0.166 nan 8.210 nan 0.000 0.420 357 A N 0.980 123.847 122.820 0.079 0.000 1.978 357 A HA -0.260 4.062 4.320 0.004 0.000 0.220 357 A C 2.510 180.129 177.584 0.058 0.000 1.170 357 A CA 2.261 54.349 52.037 0.085 0.000 0.636 357 A CB -0.858 18.209 19.000 0.112 0.000 0.810 357 A HN 0.541 nan 8.150 nan 0.000 0.448 358 S N -0.322 115.408 115.700 0.049 0.000 2.382 358 S HA -0.197 4.276 4.470 0.004 0.000 0.228 358 S C 1.954 176.573 174.600 0.031 0.000 1.027 358 S CA 1.618 59.840 58.200 0.037 0.000 0.991 358 S CB -0.274 62.944 63.200 0.031 0.000 0.823 358 S HN 0.487 nan 8.310 nan 0.000 0.469 359 K N 0.787 121.205 120.400 0.029 0.000 2.296 359 K HA 0.154 4.477 4.320 0.004 0.000 0.200 359 K C 0.619 177.236 176.600 0.029 0.000 1.048 359 K CA 0.408 56.709 56.287 0.024 0.000 0.966 359 K CB -0.216 32.295 32.500 0.018 0.000 0.754 359 K HN 0.541 nan 8.250 nan 0.000 0.466 360 M N 0.288 119.910 119.600 0.037 0.000 2.649 360 M HA 0.105 4.587 4.480 0.004 0.000 0.294 360 M C 0.212 176.541 176.300 0.048 0.000 1.206 360 M CA -0.721 54.605 55.300 0.043 0.000 0.928 360 M CB 1.768 34.397 32.600 0.048 0.000 1.571 360 M HN -0.139 nan 8.290 nan 0.000 0.501 361 S N 1.516 117.251 115.700 0.058 0.000 2.512 361 S HA 0.570 5.042 4.470 0.004 0.000 0.291 361 S C -0.814 173.824 174.600 0.062 0.000 1.151 361 S CA -0.841 57.399 58.200 0.066 0.000 1.120 361 S CB -0.340 62.915 63.200 0.092 0.000 1.029 361 S HN 0.420 nan 8.310 nan 0.000 0.485 362 L N 3.361 124.614 121.223 0.050 0.000 2.305 362 L HA 0.570 4.913 4.340 0.004 0.000 0.281 362 L C 0.886 177.776 176.870 0.033 0.000 1.085 362 L CA 0.006 54.870 54.840 0.039 0.000 0.813 362 L CB 0.603 42.685 42.059 0.037 0.000 1.157 362 L HN 0.848 nan 8.230 nan 0.000 0.436 363 A N 6.862 129.695 122.820 0.022 0.000 2.586 363 A HA 0.175 4.497 4.320 0.004 0.000 0.231 363 A C -1.189 176.404 177.584 0.015 0.000 1.055 363 A CA -0.473 51.573 52.037 0.016 0.000 0.756 363 A CB -0.519 18.479 19.000 -0.002 0.000 0.988 363 A HN 0.757 nan 8.150 nan 0.000 0.509 364 P HA -0.217 nan 4.420 nan 0.000 0.217 364 P C 0.565 177.867 177.300 0.004 0.000 1.148 364 P CA 1.867 64.975 63.100 0.013 0.000 0.828 364 P CB -0.007 31.702 31.700 0.014 0.000 0.783 365 E N 0.077 120.277 120.200 -0.000 0.000 2.481 365 E HA 0.239 4.592 4.350 0.004 0.000 0.195 365 E C 0.969 177.562 176.600 -0.012 0.000 1.047 365 E CA -0.070 56.326 56.400 -0.007 0.000 0.867 365 E CB -0.758 28.936 29.700 -0.009 0.000 0.858 365 E HN 0.150 nan 8.360 nan 0.000 0.513 366 A N 1.958 124.773 122.820 -0.008 0.000 2.565 366 A HA 0.030 4.352 4.320 0.004 0.000 0.237 366 A C -0.091 177.479 177.584 -0.023 0.000 1.053 366 A CA 0.240 52.270 52.037 -0.012 0.000 0.755 366 A CB 0.088 19.088 19.000 -0.001 0.000 0.980 366 A HN 0.175 nan 8.150 nan 0.000 0.506 367 D N 2.295 122.673 120.400 -0.037 0.000 2.505 367 D HA 0.276 4.919 4.640 0.004 0.000 0.242 367 D C 0.561 176.808 176.300 -0.088 0.000 1.136 367 D CA -0.479 53.486 54.000 -0.057 0.000 0.954 367 D CB 0.254 41.019 40.800 -0.060 0.000 1.002 367 D HN 0.296 nan 8.370 nan 0.000 0.512 368 L N 2.528 123.698 121.223 -0.088 0.000 2.291 368 L HA 0.042 4.384 4.340 0.004 0.000 0.214 368 L C 1.029 177.757 176.870 -0.238 0.000 1.120 368 L CA 1.650 56.403 54.840 -0.145 0.000 0.799 368 L CB -0.240 41.767 42.059 -0.085 0.000 0.925 368 L HN 0.237 nan 8.230 nan 0.000 0.446 369 D N -1.152 119.147 120.400 -0.168 0.000 2.116 369 D HA -0.263 4.380 4.640 0.004 0.000 0.193 369 D C 2.300 178.472 176.300 -0.214 0.000 0.998 369 D CA 1.584 55.483 54.000 -0.169 0.000 0.836 369 D CB -0.318 40.418 40.800 -0.107 0.000 0.951 369 D HN 0.387 nan 8.370 nan 0.000 0.449 370 S N -0.055 115.529 115.700 -0.194 0.000 2.393 370 S HA -0.234 4.239 4.470 0.004 0.000 0.235 370 S C 1.905 176.307 174.600 -0.329 0.000 1.061 370 S CA 1.334 59.405 58.200 -0.215 0.000 1.129 370 S CB -0.473 62.617 63.200 -0.184 0.000 1.011 370 S HN 0.248 nan 8.310 nan 0.000 0.436 371 L N 0.668 121.634 121.223 -0.428 0.000 2.093 371 L HA -0.051 4.291 4.340 0.004 0.000 0.208 371 L C 2.512 179.031 176.870 -0.585 0.000 1.085 371 L CA 1.219 55.676 54.840 -0.637 0.000 0.755 371 L CB -0.812 40.905 42.059 -0.569 0.000 0.904 371 L HN 0.385 nan 8.230 nan 0.000 0.435 372 I N 1.141 121.351 120.570 -0.601 0.000 2.127 372 I HA -0.294 3.879 4.170 0.004 0.000 0.241 372 I C 2.291 178.308 176.117 -0.166 0.000 1.075 372 I CA 1.769 62.810 61.300 -0.432 0.000 1.334 372 I CB -0.221 37.581 38.000 -0.330 0.000 1.040 372 I HN 0.304 nan 8.210 nan 0.000 0.405 373 I N -1.158 119.317 120.570 -0.157 0.000 3.749 373 I HA 0.067 4.240 4.170 0.004 0.000 0.314 373 I C 2.160 178.231 176.117 -0.076 0.000 1.267 373 I CA 0.229 61.477 61.300 -0.085 0.000 1.169 373 I CB -0.303 37.653 38.000 -0.074 0.000 1.009 373 I HN 0.124 nan 8.210 nan 0.000 0.444 374 R N 3.268 123.701 120.500 -0.111 0.000 2.127 374 R HA -0.058 4.285 4.340 0.004 0.000 0.219 374 R C 0.489 176.791 176.300 0.004 0.000 1.133 374 R CA 2.034 58.079 56.100 -0.090 0.000 0.890 374 R CB -0.027 30.149 30.300 -0.207 0.000 0.804 374 R HN 0.632 nan 8.270 nan 0.000 0.443 375 N N 1.268 120.013 118.700 0.076 0.000 2.623 375 N HA 0.098 4.840 4.740 0.004 0.000 0.256 375 N C -1.715 173.858 175.510 0.104 0.000 1.045 375 N CA -0.584 52.519 53.050 0.088 0.000 0.863 375 N CB 1.439 39.994 38.487 0.112 0.000 1.182 375 N HN 0.082 nan 8.380 nan 0.000 0.523 376 D N 0.989 121.431 120.400 0.071 0.000 2.424 376 D HA 0.111 4.754 4.640 0.004 0.000 0.244 376 D C 0.010 176.356 176.300 0.076 0.000 1.134 376 D CA 0.822 54.867 54.000 0.075 0.000 0.881 376 D CB 0.597 41.426 40.800 0.048 0.000 1.191 376 D HN 0.527 nan 8.370 nan 0.000 0.445 377 S N 0.322 116.079 115.700 0.095 0.000 3.880 377 S HA -0.111 4.361 4.470 0.004 0.000 0.658 377 S C -0.451 174.198 174.600 0.081 0.000 0.597 377 S CA -0.340 57.909 58.200 0.083 0.000 1.420 377 S CB -1.064 62.168 63.200 0.054 0.000 0.821 377 S HN 0.352 nan 8.310 nan 0.000 0.914 378 L N 2.706 123.992 121.223 0.105 0.000 2.331 378 L HA 0.633 4.976 4.340 0.004 0.000 0.275 378 L C 1.072 177.953 176.870 0.018 0.000 1.022 378 L CA -0.764 54.119 54.840 0.072 0.000 0.812 378 L CB 1.722 43.855 42.059 0.122 0.000 1.257 378 L HN 0.668 nan 8.230 nan 0.000 0.435 379 S N 0.728 116.422 115.700 -0.010 0.000 2.568 379 S HA 0.054 4.526 4.470 0.004 0.000 0.282 379 S C 1.270 175.827 174.600 -0.072 0.000 1.338 379 S CA -0.106 58.075 58.200 -0.032 0.000 1.045 379 S CB 1.278 64.459 63.200 -0.032 0.000 0.873 379 S HN 0.822 nan 8.310 nan 0.000 0.516 380 G N 1.735 110.490 108.800 -0.074 0.000 2.442 380 G HA2 -0.038 3.924 3.960 0.004 0.000 0.219 380 G HA3 -0.038 3.924 3.960 0.004 0.000 0.219 380 G C 1.585 176.411 174.900 -0.123 0.000 1.141 380 G CA 0.750 45.782 45.100 -0.114 0.000 0.763 380 G HN 1.177 nan 8.290 nan 0.000 0.554 381 A N 0.198 122.968 122.820 -0.084 0.000 1.892 381 A HA -0.014 4.308 4.320 0.004 0.000 0.218 381 A C 2.628 180.157 177.584 -0.092 0.000 1.188 381 A CA 2.051 54.043 52.037 -0.075 0.000 0.631 381 A CB -0.716 18.252 19.000 -0.052 0.000 0.822 381 A HN 0.283 nan 8.150 nan 0.000 0.447 382 V N 0.134 119.990 119.914 -0.096 0.000 2.295 382 V HA -0.268 3.855 4.120 0.004 0.000 0.246 382 V C 2.426 178.428 176.094 -0.154 0.000 1.049 382 V CA 1.997 64.235 62.300 -0.102 0.000 1.024 382 V CB -0.706 31.068 31.823 -0.081 0.000 0.648 382 V HN 0.581 nan 8.190 nan 0.000 0.447 383 I N 0.528 120.938 120.570 -0.267 0.000 2.194 383 I HA -0.307 3.866 4.170 0.004 0.000 0.246 383 I C 2.619 178.524 176.117 -0.353 0.000 1.093 383 I CA 1.673 62.636 61.300 -0.562 0.000 1.355 383 I CB -0.540 36.901 38.000 -0.931 0.000 1.046 383 I HN 0.319 nan 8.210 nan 0.000 0.413 384 A N 0.498 123.186 122.820 -0.220 0.000 1.930 384 A HA -0.084 4.239 4.320 0.004 0.000 0.217 384 A C 2.535 180.074 177.584 -0.075 0.000 1.175 384 A CA 1.597 53.558 52.037 -0.126 0.000 0.627 384 A CB -0.721 18.223 19.000 -0.094 0.000 0.815 384 A HN 0.426 nan 8.150 nan 0.000 0.443 385 A N -0.079 122.698 122.820 -0.072 0.000 1.933 385 A HA -0.046 4.276 4.320 0.004 0.000 0.218 385 A C 2.100 179.671 177.584 -0.022 0.000 1.175 385 A CA 1.452 53.463 52.037 -0.043 0.000 0.628 385 A CB -0.540 18.431 19.000 -0.049 0.000 0.814 385 A HN 0.499 nan 8.150 nan 0.000 0.444 386 I N -0.796 119.762 120.570 -0.020 0.000 2.202 386 I HA -0.238 3.934 4.170 0.004 0.000 0.242 386 I C 2.511 178.680 176.117 0.085 0.000 1.091 386 I CA 1.054 62.386 61.300 0.053 0.000 1.368 386 I CB -0.318 37.771 38.000 0.148 0.000 1.058 386 I HN 0.245 nan 8.210 nan 0.000 0.410 387 M N -0.039 119.599 119.600 0.063 0.000 2.159 387 M HA -0.238 4.245 4.480 0.004 0.000 0.263 387 M C 2.259 178.588 176.300 0.048 0.000 1.063 387 M CA 1.646 56.992 55.300 0.078 0.000 1.110 387 M CB -1.298 31.331 32.600 0.048 0.000 1.374 387 M HN 0.337 nan 8.290 nan 0.000 0.411 388 Q N 0.045 119.858 119.800 0.021 0.000 2.079 388 Q HA -0.223 4.120 4.340 0.004 0.000 0.200 388 Q C 1.941 177.955 176.000 0.023 0.000 0.974 388 Q CA 1.629 57.442 55.803 0.016 0.000 0.840 388 Q CB 0.114 28.853 28.738 0.001 0.000 0.898 388 Q HN 0.373 nan 8.270 nan 0.000 0.430 389 E N 0.232 120.447 120.200 0.025 0.000 2.077 389 E HA -0.134 4.219 4.350 0.004 0.000 0.193 389 E C 1.643 178.266 176.600 0.038 0.000 0.989 389 E CA 1.483 57.900 56.400 0.027 0.000 0.800 389 E CB -0.300 29.415 29.700 0.026 0.000 0.746 389 E HN 0.432 nan 8.360 nan 0.000 0.452 390 A N 0.015 122.867 122.820 0.054 0.000 1.972 390 A HA -0.039 4.284 4.320 0.004 0.000 0.219 390 A C 2.404 180.013 177.584 0.043 0.000 1.169 390 A CA 1.707 53.778 52.037 0.056 0.000 0.635 390 A CB -1.160 17.887 19.000 0.079 0.000 0.810 390 A HN 0.401 nan 8.150 nan 0.000 0.446 391 G N -0.250 108.575 108.800 0.041 0.000 2.402 391 G HA2 -0.115 3.847 3.960 0.004 0.000 0.216 391 G HA3 -0.115 3.847 3.960 0.004 0.000 0.216 391 G C 1.541 176.458 174.900 0.030 0.000 1.162 391 G CA 0.932 46.053 45.100 0.036 0.000 0.777 391 G HN 0.425 nan 8.290 nan 0.000 0.539 392 L N -0.325 120.913 121.223 0.025 0.000 2.056 392 L HA -0.022 4.321 4.340 0.004 0.000 0.207 392 L C 3.148 180.029 176.870 0.019 0.000 1.078 392 L CA 0.943 55.795 54.840 0.021 0.000 0.749 392 L CB -0.350 41.718 42.059 0.017 0.000 0.901 392 L HN 0.145 nan 8.230 nan 0.000 0.433 393 R N -0.122 120.390 120.500 0.020 0.000 2.127 393 R HA -0.146 4.196 4.340 0.004 0.000 0.238 393 R C 2.382 178.688 176.300 0.011 0.000 1.134 393 R CA 1.243 57.352 56.100 0.016 0.000 0.975 393 R CB -0.403 29.909 30.300 0.020 0.000 0.865 393 R HN 0.370 nan 8.270 nan 0.000 0.447 394 A N 0.427 123.255 122.820 0.013 0.000 1.898 394 A HA -0.079 4.243 4.320 0.004 0.000 0.216 394 A C 2.295 179.882 177.584 0.004 0.000 1.181 394 A CA 1.115 53.154 52.037 0.004 0.000 0.620 394 A CB -0.372 18.635 19.000 0.010 0.000 0.819 394 A HN 0.107 nan 8.150 nan 0.000 0.442 395 V N 0.197 120.122 119.914 0.017 0.000 2.343 395 V HA -0.236 3.886 4.120 0.004 0.000 0.247 395 V C 2.650 178.752 176.094 0.014 0.000 1.051 395 V CA 2.306 64.619 62.300 0.022 0.000 1.036 395 V CB -0.827 31.013 31.823 0.027 0.000 0.654 395 V HN 0.656 nan 8.190 nan 0.000 0.451 396 R N 1.312 121.818 120.500 0.010 0.000 2.117 396 R HA -0.147 4.195 4.340 0.004 0.000 0.243 396 R C 1.828 178.129 176.300 0.002 0.000 1.143 396 R CA 1.633 57.738 56.100 0.007 0.000 0.968 396 R CB -0.374 29.930 30.300 0.007 0.000 0.863 396 R HN 0.438 nan 8.270 nan 0.000 0.444 397 K N 0.535 120.932 120.400 -0.004 0.000 2.520 397 K HA 0.115 4.437 4.320 0.004 0.000 0.205 397 K C -0.501 176.087 176.600 -0.021 0.000 1.035 397 K CA 0.384 56.663 56.287 -0.013 0.000 1.188 397 K CB -0.179 32.309 32.500 -0.020 0.000 0.894 397 K HN 0.364 nan 8.250 nan 0.000 0.497 398 N N 1.639 120.334 118.700 -0.009 0.000 2.716 398 N HA -0.236 4.507 4.740 0.004 0.000 0.250 398 N C -0.855 174.636 175.510 -0.033 0.000 1.033 398 N CA 0.548 53.596 53.050 -0.003 0.000 0.727 398 N CB -0.673 37.814 38.487 0.000 0.000 0.950 398 N HN 0.230 nan 8.380 nan 0.000 0.541 399 R N 0.166 120.634 120.500 -0.054 0.000 2.778 399 R HA 0.325 4.668 4.340 0.004 0.000 0.277 399 R C -0.027 176.229 176.300 -0.073 0.000 0.977 399 R CA -0.754 55.249 56.100 -0.161 0.000 0.950 399 R CB 0.684 30.886 30.300 -0.164 0.000 1.165 399 R HN 0.310 nan 8.270 nan 0.000 0.474 400 Y N -1.571 118.734 120.300 0.008 0.000 2.636 400 Y HA 0.490 5.042 4.550 0.004 0.000 0.260 400 Y C -0.273 175.633 175.900 0.010 0.000 1.177 400 Y CA -0.604 57.501 58.100 0.009 0.000 1.209 400 Y CB 0.382 38.847 38.460 0.007 0.000 1.166 400 Y HN 0.006 nan 8.280 nan 0.000 0.531 401 V N 2.215 122.111 119.914 -0.031 0.000 2.841 401 V HA 0.371 4.494 4.120 0.004 0.000 0.310 401 V C -0.432 175.651 176.094 -0.019 0.000 1.090 401 V CA -1.312 60.989 62.300 0.001 0.000 0.930 401 V CB 2.789 34.578 31.823 -0.056 0.000 1.014 401 V HN 0.158 nan 8.190 nan 0.000 0.425 402 I N 5.204 125.781 120.570 0.012 0.000 2.315 402 I HA 0.384 4.556 4.170 0.004 0.000 0.291 402 I C -0.146 175.972 176.117 0.002 0.000 1.006 402 I CA -0.120 61.187 61.300 0.011 0.000 1.265 402 I CB 1.068 39.087 38.000 0.032 0.000 1.387 402 I HN 0.374 nan 8.210 nan 0.000 0.475 403 L N 4.925 126.144 121.223 -0.007 0.000 2.544 403 L HA 0.300 4.642 4.340 0.004 0.000 0.256 403 L C 1.386 178.254 176.870 -0.004 0.000 1.097 403 L CA -0.841 53.993 54.840 -0.011 0.000 0.812 403 L CB 0.446 42.493 42.059 -0.020 0.000 1.440 403 L HN 0.533 nan 8.230 nan 0.000 0.496 404 Q N 0.437 120.231 119.800 -0.011 0.000 2.084 404 Q HA -0.147 4.195 4.340 0.004 0.000 0.202 404 Q C 2.234 178.232 176.000 -0.004 0.000 0.978 404 Q CA 1.937 57.732 55.803 -0.013 0.000 0.844 404 Q CB -0.284 28.440 28.738 -0.023 0.000 0.898 404 Q HN 0.866 nan 8.270 nan 0.000 0.426 405 S N 0.984 116.682 115.700 -0.003 0.000 2.370 405 S HA -0.173 4.300 4.470 0.004 0.000 0.226 405 S C 1.424 176.034 174.600 0.017 0.000 1.033 405 S CA 1.443 59.645 58.200 0.005 0.000 1.011 405 S CB -0.274 62.926 63.200 -0.000 0.000 0.852 405 S HN 0.264 nan 8.310 nan 0.000 0.457 406 D N 2.095 122.506 120.400 0.018 0.000 2.117 406 D HA -0.025 4.618 4.640 0.004 0.000 0.197 406 D C 2.107 178.438 176.300 0.051 0.000 0.987 406 D CA 1.193 55.211 54.000 0.030 0.000 0.829 406 D CB -0.417 40.399 40.800 0.026 0.000 0.961 406 D HN 0.413 nan 8.370 nan 0.000 0.460 407 L N 0.537 121.790 121.223 0.051 0.000 2.027 407 L HA -0.155 4.187 4.340 0.004 0.000 0.206 407 L C 2.561 179.490 176.870 0.099 0.000 1.074 407 L CA 1.037 55.924 54.840 0.077 0.000 0.745 407 L CB -0.389 41.695 42.059 0.041 0.000 0.898 407 L HN -0.096 nan 8.230 nan 0.000 0.433 408 E N 0.547 120.779 120.200 0.054 0.000 2.058 408 E HA -0.236 4.117 4.350 0.004 0.000 0.194 408 E C 2.072 178.738 176.600 0.109 0.000 0.997 408 E CA 1.450 57.885 56.400 0.059 0.000 0.801 408 E CB 0.038 29.746 29.700 0.014 0.000 0.746 408 E HN 0.381 nan 8.360 nan 0.000 0.450 409 E N -0.599 119.648 120.200 0.078 0.000 2.072 409 E HA -0.129 4.223 4.350 0.004 0.000 0.191 409 E C 1.956 178.606 176.600 0.084 0.000 0.985 409 E CA 0.932 57.374 56.400 0.070 0.000 0.801 409 E CB -0.159 29.567 29.700 0.044 0.000 0.750 409 E HN 0.324 nan 8.360 nan 0.000 0.452 410 A N 0.461 123.340 122.820 0.097 0.000 1.902 410 A HA -0.227 4.096 4.320 0.004 0.000 0.217 410 A C 2.004 179.657 177.584 0.114 0.000 1.181 410 A CA 1.373 53.467 52.037 0.094 0.000 0.623 410 A CB -0.791 18.274 19.000 0.107 0.000 0.818 410 A HN 0.376 nan 8.150 nan 0.000 0.443 411 Y N 0.438 120.771 120.300 0.056 0.000 2.089 411 Y HA -0.134 4.418 4.550 0.003 0.000 0.282 411 Y C 2.768 178.693 175.900 0.043 0.000 1.139 411 Y CA 1.653 59.791 58.100 0.064 0.000 1.123 411 Y CB -0.619 37.872 38.460 0.051 0.000 0.980 411 Y HN 0.310 nan 8.280 nan 0.000 0.493 412 A N -0.840 122.098 122.820 0.195 0.000 2.032 412 A HA -0.245 4.078 4.320 0.004 0.000 0.221 412 A C 2.160 179.747 177.584 0.006 0.000 1.165 412 A CA 2.295 54.392 52.037 0.099 0.000 0.645 412 A CB -1.326 17.735 19.000 0.101 0.000 0.807 412 A HN 0.571 nan 8.150 nan 0.000 0.453 413 T N 0.110 114.661 114.554 -0.005 0.000 2.588 413 T HA -0.068 4.285 4.350 0.004 0.000 0.261 413 T C 1.219 175.883 174.700 -0.061 0.000 1.069 413 T CA 1.475 63.562 62.100 -0.022 0.000 1.172 413 T CB -0.205 68.657 68.868 -0.010 0.000 0.863 413 T HN 0.797 nan 8.240 nan 0.000 0.408 414 Q N 0.000 119.739 119.800 -0.102 0.000 2.315 414 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 414 Q CA 0.000 55.725 55.803 -0.131 0.000 1.022 414 Q CB 0.000 28.680 28.738 -0.098 0.000 1.108 414 Q HN 0.000 nan 8.270 nan 0.000 0.481