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_F DATA FIRST_RESID 348 DATA SEQUENCE ERRLIFGTIA SKMSLAPEAD LDSLIIRNDS LSGAVIAAIM QEAGLRAVRK DATA SEQUENCE NRYVILQSDL EEAYATQVK 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 0.000 348 E C 0.000 176.643 176.600 0.071 0.000 0.000 348 E CA 0.000 56.426 56.400 0.043 0.000 0.000 348 E CB 0.000 29.717 29.700 0.029 0.000 0.000 349 R N -0.240 120.301 120.500 0.068 0.000 3.793 349 R HA -0.329 4.009 4.340 -0.002 0.000 0.318 349 R C 1.788 178.211 176.300 0.204 0.000 0.729 349 R CA 2.360 58.526 56.100 0.112 0.000 1.731 349 R CB -1.502 28.904 30.300 0.177 0.000 1.879 349 R HN 0.366 nan 8.270 nan 0.000 0.498 350 R N 0.879 121.482 120.500 0.172 0.000 2.115 350 R HA -0.116 4.222 4.340 -0.002 0.000 0.239 350 R C 1.645 178.036 176.300 0.151 0.000 1.133 350 R CA 2.295 58.494 56.100 0.165 0.000 0.935 350 R CB -0.542 29.809 30.300 0.086 0.000 0.853 350 R HN 0.252 nan 8.270 nan 0.000 0.433 351 L N 0.494 121.770 121.223 0.089 0.000 2.191 351 L HA -0.043 4.295 4.340 -0.002 0.000 0.212 351 L C 2.111 179.010 176.870 0.048 0.000 1.103 351 L CA 1.409 56.285 54.840 0.061 0.000 0.769 351 L CB -0.491 41.589 42.059 0.035 0.000 0.908 351 L HN 0.318 nan 8.230 nan 0.000 0.438 352 I N -2.356 118.232 120.570 0.030 0.000 2.286 352 I HA -0.285 3.883 4.170 -0.002 0.000 0.245 352 I C 2.284 178.361 176.117 -0.066 0.000 1.104 352 I CA 1.242 62.509 61.300 -0.054 0.000 1.397 352 I CB -0.378 37.542 38.000 -0.133 0.000 1.072 352 I HN 0.090 nan 8.210 nan 0.000 0.417 353 F N 1.178 121.137 119.950 0.015 0.000 2.128 353 F HA -0.072 4.455 4.527 -0.000 0.000 0.295 353 F C 2.624 178.430 175.800 0.011 0.000 1.100 353 F CA 1.472 59.482 58.000 0.017 0.000 1.260 353 F CB -0.750 38.262 39.000 0.020 0.000 1.009 353 F HN 0.005 nan 8.300 nan 0.000 0.476 354 G N -0.997 107.934 108.800 0.217 0.000 2.446 354 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 354 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 354 G C 1.674 176.621 174.900 0.079 0.000 1.168 354 G CA 1.507 46.679 45.100 0.119 0.000 0.771 354 G HN 0.252 nan 8.290 nan 0.000 0.551 355 T N 1.165 115.754 114.554 0.059 0.000 2.737 355 T HA -0.072 4.277 4.350 -0.002 0.000 0.269 355 T C 2.313 177.031 174.700 0.030 0.000 1.040 355 T CA 1.075 63.195 62.100 0.032 0.000 1.142 355 T CB -0.148 68.729 68.868 0.015 0.000 0.861 355 T HN 0.283 nan 8.240 nan 0.000 0.456 356 I N 0.560 121.152 120.570 0.037 0.000 2.480 356 I HA 0.023 4.191 4.170 -0.002 0.000 0.251 356 I C 2.828 178.978 176.117 0.056 0.000 1.124 356 I CA 0.660 61.980 61.300 0.033 0.000 1.444 356 I CB -0.411 37.598 38.000 0.016 0.000 1.098 356 I HN 0.158 nan 8.210 nan 0.000 0.428 357 A N 1.169 124.040 122.820 0.084 0.000 1.929 357 A HA -0.173 4.145 4.320 -0.002 0.000 0.216 357 A C 2.469 180.080 177.584 0.045 0.000 1.176 357 A CA 1.808 53.890 52.037 0.075 0.000 0.628 357 A CB -0.714 18.339 19.000 0.090 0.000 0.816 357 A HN 0.495 nan 8.150 nan 0.000 0.444 358 S N -0.029 115.696 115.700 0.042 0.000 2.469 358 S HA -0.178 4.291 4.470 -0.002 0.000 0.238 358 S C 1.790 176.405 174.600 0.025 0.000 0.998 358 S CA 1.501 59.719 58.200 0.029 0.000 0.957 358 S CB -0.235 62.982 63.200 0.027 0.000 0.764 358 S HN 0.691 nan 8.310 nan 0.000 0.514 359 K N 0.703 121.119 120.400 0.027 0.000 2.044 359 K HA 0.127 4.446 4.320 -0.002 0.000 0.204 359 K C 0.753 177.367 176.600 0.024 0.000 1.045 359 K CA 0.429 56.730 56.287 0.023 0.000 0.951 359 K CB -0.141 32.372 32.500 0.021 0.000 0.738 359 K HN 0.402 nan 8.250 nan 0.000 0.443 360 M N 1.851 121.467 119.600 0.027 0.000 2.228 360 M HA 0.058 4.536 4.480 -0.002 0.000 0.326 360 M C -0.054 176.256 176.300 0.017 0.000 1.122 360 M CA -0.463 54.852 55.300 0.024 0.000 1.161 360 M CB 1.510 34.127 32.600 0.027 0.000 1.437 360 M HN 0.063 nan 8.290 nan 0.000 0.465 361 S N 2.342 118.050 115.700 0.013 0.000 2.494 361 S HA 0.440 4.909 4.470 -0.002 0.000 0.312 361 S C -0.637 173.940 174.600 -0.037 0.000 1.121 361 S CA -0.813 57.384 58.200 -0.006 0.000 1.068 361 S CB -0.296 62.908 63.200 0.007 0.000 1.141 361 S HN 0.477 nan 8.310 nan 0.000 0.527 362 L N 3.232 124.436 121.223 -0.031 0.000 2.322 362 L HA 0.755 5.094 4.340 -0.002 0.000 0.279 362 L C 0.348 177.182 176.870 -0.062 0.000 1.036 362 L CA -0.649 54.167 54.840 -0.039 0.000 0.807 362 L CB 1.093 43.144 42.059 -0.014 0.000 1.226 362 L HN 0.760 nan 8.230 nan 0.000 0.433 363 A N 6.512 129.287 122.820 -0.076 0.000 2.520 363 A HA 0.339 4.657 4.320 -0.002 0.000 0.235 363 A C -1.564 175.987 177.584 -0.054 0.000 1.065 363 A CA -0.441 51.547 52.037 -0.083 0.000 0.764 363 A CB -0.634 18.317 19.000 -0.080 0.000 1.002 363 A HN 0.785 nan 8.150 nan 0.000 0.502 364 P HA -0.204 nan 4.420 nan 0.000 0.216 364 P C 0.923 178.204 177.300 -0.031 0.000 1.150 364 P CA 1.637 64.718 63.100 -0.032 0.000 0.837 364 P CB 0.098 31.783 31.700 -0.025 0.000 0.786 365 E N 0.388 120.567 120.200 -0.035 0.000 2.481 365 E HA 0.054 4.403 4.350 -0.002 0.000 0.195 365 E C 0.696 177.273 176.600 -0.040 0.000 1.047 365 E CA -0.045 56.335 56.400 -0.034 0.000 0.867 365 E CB -0.904 28.777 29.700 -0.032 0.000 0.858 365 E HN 0.040 nan 8.360 nan 0.000 0.513 366 A N 2.175 124.970 122.820 -0.043 0.000 2.591 366 A HA -0.104 4.215 4.320 -0.002 0.000 0.244 366 A C -0.063 177.488 177.584 -0.055 0.000 1.031 366 A CA 0.746 52.754 52.037 -0.048 0.000 0.767 366 A CB -0.207 18.767 19.000 -0.044 0.000 0.942 366 A HN 0.193 nan 8.150 nan 0.000 0.514 367 D N 2.887 123.247 120.400 -0.068 0.000 2.557 367 D HA 0.200 4.838 4.640 -0.002 0.000 0.236 367 D C 0.850 177.078 176.300 -0.120 0.000 1.154 367 D CA -0.447 53.503 54.000 -0.084 0.000 0.985 367 D CB 0.069 40.820 40.800 -0.082 0.000 1.010 367 D HN 0.352 nan 8.370 nan 0.000 0.516 368 L N 1.890 123.038 121.223 -0.125 0.000 2.156 368 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 368 L C 1.395 178.108 176.870 -0.261 0.000 1.095 368 L CA 1.405 56.127 54.840 -0.196 0.000 0.770 368 L CB -0.364 41.604 42.059 -0.151 0.000 0.914 368 L HN 0.474 nan 8.230 nan 0.000 0.439 369 D N -0.923 119.372 120.400 -0.175 0.000 2.203 369 D HA -0.224 4.415 4.640 -0.002 0.000 0.199 369 D C 2.167 178.359 176.300 -0.181 0.000 0.997 369 D CA 1.552 55.458 54.000 -0.157 0.000 0.863 369 D CB 0.439 41.180 40.800 -0.098 0.000 0.928 369 D HN 0.317 nan 8.370 nan 0.000 0.458 370 S N -0.151 115.436 115.700 -0.188 0.000 2.356 370 S HA -0.119 4.349 4.470 -0.002 0.000 0.223 370 S C 2.238 176.676 174.600 -0.271 0.000 1.032 370 S CA 0.742 58.824 58.200 -0.197 0.000 1.005 370 S CB -0.160 62.930 63.200 -0.185 0.000 0.867 370 S HN 0.253 nan 8.310 nan 0.000 0.449 371 L N 0.635 121.640 121.223 -0.363 0.000 2.093 371 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 371 L C 2.425 179.078 176.870 -0.363 0.000 1.085 371 L CA 1.080 55.649 54.840 -0.451 0.000 0.755 371 L CB -0.770 40.978 42.059 -0.517 0.000 0.904 371 L HN 0.346 nan 8.230 nan 0.000 0.435 372 I N 0.487 120.796 120.570 -0.435 0.000 2.072 372 I HA -0.326 3.843 4.170 -0.002 0.000 0.235 372 I C 2.515 178.590 176.117 -0.069 0.000 1.058 372 I CA 1.688 62.846 61.300 -0.236 0.000 1.320 372 I CB -0.194 37.682 38.000 -0.207 0.000 1.047 372 I HN 0.165 nan 8.210 nan 0.000 0.397 373 I N 0.667 121.186 120.570 -0.084 0.000 2.916 373 I HA -0.236 3.932 4.170 -0.002 0.000 0.267 373 I C 2.558 178.651 176.117 -0.040 0.000 1.263 373 I CA 0.733 62.006 61.300 -0.044 0.000 1.471 373 I CB -0.212 37.759 38.000 -0.050 0.000 1.089 373 I HN 0.196 nan 8.210 nan 0.000 0.468 374 R N 1.406 121.864 120.500 -0.069 0.000 2.256 374 R HA -0.217 4.121 4.340 -0.002 0.000 0.216 374 R C 0.683 176.985 176.300 0.002 0.000 1.080 374 R CA 2.023 58.088 56.100 -0.059 0.000 0.848 374 R CB -0.173 30.056 30.300 -0.119 0.000 0.794 374 R HN 0.274 nan 8.270 nan 0.000 0.438 375 N N 1.169 119.900 118.700 0.052 0.000 2.682 375 N HA 0.010 4.749 4.740 -0.002 0.000 0.252 375 N C -1.689 173.879 175.510 0.096 0.000 1.081 375 N CA -0.319 52.776 53.050 0.074 0.000 0.844 375 N CB 0.685 39.232 38.487 0.100 0.000 1.167 375 N HN 0.371 nan 8.380 nan 0.000 0.523 376 D N 1.610 122.054 120.400 0.073 0.000 2.406 376 D HA -0.066 4.573 4.640 -0.002 0.000 0.234 376 D C -0.019 176.330 176.300 0.081 0.000 1.196 376 D CA 1.157 55.207 54.000 0.083 0.000 0.881 376 D CB 0.687 41.521 40.800 0.057 0.000 1.205 376 D HN 0.472 nan 8.370 nan 0.000 0.453 377 S N -0.269 115.480 115.700 0.083 0.000 3.361 377 S HA -0.133 4.336 4.470 -0.002 0.000 0.288 377 S C 0.100 174.731 174.600 0.053 0.000 1.269 377 S CA -0.074 58.160 58.200 0.058 0.000 0.976 377 S CB -0.919 62.305 63.200 0.040 0.000 1.162 377 S HN 0.522 nan 8.310 nan 0.000 0.643 378 L N 3.232 124.504 121.223 0.081 0.000 2.397 378 L HA 0.337 4.675 4.340 -0.002 0.000 0.263 378 L C 1.175 178.055 176.870 0.018 0.000 1.136 378 L CA 0.819 55.693 54.840 0.057 0.000 1.019 378 L CB -0.581 41.529 42.059 0.085 0.000 1.352 378 L HN 0.686 nan 8.230 nan 0.000 0.420 379 S N 1.066 116.758 115.700 -0.014 0.000 3.540 379 S HA -0.202 4.267 4.470 -0.002 0.000 0.809 379 S C 1.243 175.779 174.600 -0.106 0.000 1.793 379 S CA 0.539 58.709 58.200 -0.050 0.000 1.532 379 S CB -0.421 62.753 63.200 -0.044 0.000 0.348 379 S HN 0.767 nan 8.310 nan 0.000 0.690 380 G N 0.156 108.888 108.800 -0.114 0.000 2.744 380 G HA2 0.428 4.386 3.960 -0.002 0.000 0.211 380 G HA3 0.428 4.386 3.960 -0.002 0.000 0.211 380 G C 1.352 176.175 174.900 -0.129 0.000 1.146 380 G CA 0.578 45.582 45.100 -0.160 0.000 0.787 380 G HN 1.423 nan 8.290 nan 0.000 0.534 381 A N 0.334 123.101 122.820 -0.089 0.000 2.016 381 A HA 0.253 4.572 4.320 -0.002 0.000 0.217 381 A C 2.414 179.957 177.584 -0.068 0.000 1.162 381 A CA 1.285 53.281 52.037 -0.068 0.000 0.662 381 A CB -0.184 18.786 19.000 -0.050 0.000 0.812 381 A HN 0.189 nan 8.150 nan 0.000 0.450 382 V N 0.283 120.151 119.914 -0.077 0.000 2.379 382 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 382 V C 2.357 178.410 176.094 -0.069 0.000 1.044 382 V CA 1.632 63.888 62.300 -0.072 0.000 1.036 382 V CB -0.758 31.018 31.823 -0.078 0.000 0.664 382 V HN 0.548 nan 8.190 nan 0.000 0.453 383 I N 1.014 121.511 120.570 -0.121 0.000 2.151 383 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 383 I C 2.710 178.779 176.117 -0.078 0.000 1.080 383 I CA 1.783 62.983 61.300 -0.167 0.000 1.339 383 I CB -0.606 37.087 38.000 -0.511 0.000 1.039 383 I HN 0.319 nan 8.210 nan 0.000 0.409 384 A N 0.586 123.356 122.820 -0.084 0.000 1.972 384 A HA -0.128 4.190 4.320 -0.002 0.000 0.219 384 A C 2.525 180.100 177.584 -0.014 0.000 1.169 384 A CA 1.787 53.798 52.037 -0.043 0.000 0.635 384 A CB -0.690 18.282 19.000 -0.046 0.000 0.810 384 A HN 0.457 nan 8.150 nan 0.000 0.446 385 A N 0.242 123.050 122.820 -0.019 0.000 1.855 385 A HA -0.057 4.261 4.320 -0.002 0.000 0.215 385 A C 2.102 179.694 177.584 0.013 0.000 1.191 385 A CA 1.412 53.444 52.037 -0.009 0.000 0.613 385 A CB -0.669 18.317 19.000 -0.023 0.000 0.829 385 A HN 0.471 nan 8.150 nan 0.000 0.442 386 I N -0.525 120.062 120.570 0.028 0.000 2.068 386 I HA -0.370 3.798 4.170 -0.002 0.000 0.238 386 I C 2.748 178.919 176.117 0.090 0.000 1.046 386 I CA 1.785 63.133 61.300 0.079 0.000 1.306 386 I CB -0.467 37.633 38.000 0.167 0.000 1.023 386 I HN 0.288 nan 8.210 nan 0.000 0.399 387 M N -0.083 119.576 119.600 0.098 0.000 2.082 387 M HA -0.283 4.195 4.480 -0.002 0.000 0.258 387 M C 2.327 178.658 176.300 0.052 0.000 1.069 387 M CA 1.812 57.163 55.300 0.086 0.000 1.102 387 M CB -1.426 31.223 32.600 0.082 0.000 1.336 387 M HN 0.367 nan 8.290 nan 0.000 0.404 388 Q N 0.104 119.925 119.800 0.035 0.000 2.084 388 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 388 Q C 2.022 178.037 176.000 0.025 0.000 0.978 388 Q CA 1.807 57.624 55.803 0.024 0.000 0.844 388 Q CB -0.026 28.720 28.738 0.013 0.000 0.898 388 Q HN 0.582 nan 8.270 nan 0.000 0.426 389 E N -0.547 119.670 120.200 0.028 0.000 2.051 389 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 389 E C 1.867 178.485 176.600 0.031 0.000 0.991 389 E CA 0.920 57.336 56.400 0.026 0.000 0.799 389 E CB -0.145 29.571 29.700 0.026 0.000 0.748 389 E HN 0.483 nan 8.360 nan 0.000 0.449 390 A N 0.809 123.653 122.820 0.040 0.000 1.883 390 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 390 A C 2.412 180.012 177.584 0.026 0.000 1.186 390 A CA 1.968 54.028 52.037 0.037 0.000 0.624 390 A CB -1.369 17.660 19.000 0.047 0.000 0.822 390 A HN 0.458 nan 8.150 nan 0.000 0.444 391 G N -0.362 108.454 108.800 0.027 0.000 2.440 391 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 391 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 391 G C 1.561 176.474 174.900 0.023 0.000 1.154 391 G CA 1.094 46.208 45.100 0.023 0.000 0.767 391 G HN 0.442 nan 8.290 nan 0.000 0.552 392 L N -0.221 121.015 121.223 0.022 0.000 2.141 392 L HA 0.016 4.355 4.340 -0.002 0.000 0.209 392 L C 2.923 179.805 176.870 0.021 0.000 1.094 392 L CA 0.994 55.846 54.840 0.021 0.000 0.763 392 L CB -0.244 41.826 42.059 0.018 0.000 0.908 392 L HN 0.226 nan 8.230 nan 0.000 0.437 393 R N 0.265 120.777 120.500 0.020 0.000 2.115 393 R HA -0.148 4.190 4.340 -0.002 0.000 0.230 393 R C 2.262 178.572 176.300 0.017 0.000 1.111 393 R CA 1.250 57.361 56.100 0.018 0.000 0.976 393 R CB -0.156 30.155 30.300 0.019 0.000 0.870 393 R HN 0.314 nan 8.270 nan 0.000 0.445 394 A N 0.287 123.116 122.820 0.016 0.000 1.969 394 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 394 A C 2.173 179.775 177.584 0.030 0.000 1.169 394 A CA 1.434 53.480 52.037 0.015 0.000 0.635 394 A CB -0.326 18.677 19.000 0.004 0.000 0.810 394 A HN 0.219 nan 8.150 nan 0.000 0.445 395 V N 1.238 121.172 119.914 0.032 0.000 2.307 395 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 395 V C 2.174 178.287 176.094 0.031 0.000 1.045 395 V CA 1.920 64.242 62.300 0.038 0.000 1.024 395 V CB -0.907 30.936 31.823 0.033 0.000 0.651 395 V HN 0.799 nan 8.190 nan 0.000 0.449 396 R N 0.506 121.021 120.500 0.024 0.000 2.849 396 R HA 0.074 4.413 4.340 -0.002 0.000 0.238 396 R C 0.621 176.933 176.300 0.021 0.000 1.403 396 R CA 0.363 56.476 56.100 0.021 0.000 1.303 396 R CB -0.110 30.200 30.300 0.017 0.000 1.191 396 R HN 0.253 nan 8.270 nan 0.000 0.533 397 K N 0.720 121.135 120.400 0.026 0.000 2.603 397 K HA 0.107 4.426 4.320 -0.002 0.000 0.202 397 K C -0.440 176.182 176.600 0.036 0.000 1.279 397 K CA -0.302 56.001 56.287 0.026 0.000 1.056 397 K CB 0.401 32.914 32.500 0.021 0.000 1.062 397 K HN 0.255 nan 8.250 nan 0.000 0.606 398 N N 1.886 120.611 118.700 0.042 0.000 2.725 398 N HA -0.230 4.509 4.740 -0.002 0.000 0.251 398 N C -0.465 175.098 175.510 0.088 0.000 1.031 398 N CA 0.773 53.855 53.050 0.054 0.000 0.720 398 N CB -0.558 37.953 38.487 0.040 0.000 0.930 398 N HN 0.300 nan 8.380 nan 0.000 0.543 399 R N 0.563 121.124 120.500 0.101 0.000 2.532 399 R HA 0.167 4.506 4.340 -0.002 0.000 0.297 399 R C 1.119 177.516 176.300 0.162 0.000 0.984 399 R CA -0.671 55.512 56.100 0.139 0.000 0.884 399 R CB 0.879 31.208 30.300 0.048 0.000 1.182 399 R HN 0.263 nan 8.270 nan 0.000 0.442 400 Y N 2.164 122.468 120.300 0.007 0.000 2.519 400 Y HA 0.182 4.730 4.550 -0.003 0.000 0.287 400 Y C 0.424 176.330 175.900 0.009 0.000 1.128 400 Y CA -0.442 57.662 58.100 0.007 0.000 1.282 400 Y CB 0.253 38.717 38.460 0.006 0.000 1.027 400 Y HN 0.112 nan 8.280 nan 0.000 0.551 401 V N -0.604 119.034 119.914 -0.461 0.000 2.769 401 V HA 0.476 4.595 4.120 -0.002 0.000 0.312 401 V C -0.238 175.751 176.094 -0.174 0.000 1.058 401 V CA -1.556 60.524 62.300 -0.367 0.000 0.952 401 V CB 1.963 33.472 31.823 -0.523 0.000 1.019 401 V HN 0.041 nan 8.190 nan 0.000 0.445 402 I N 3.957 124.459 120.570 -0.113 0.000 2.395 402 I HA 0.447 4.615 4.170 -0.002 0.000 0.289 402 I C 0.233 176.313 176.117 -0.062 0.000 1.023 402 I CA -0.335 60.928 61.300 -0.061 0.000 1.350 402 I CB 0.752 38.734 38.000 -0.029 0.000 1.409 402 I HN 0.598 nan 8.210 nan 0.000 0.507 403 L N 4.403 125.598 121.223 -0.046 0.000 2.365 403 L HA 0.347 4.685 4.340 -0.002 0.000 0.267 403 L C 1.530 178.382 176.870 -0.031 0.000 1.033 403 L CA -0.821 53.993 54.840 -0.042 0.000 0.802 403 L CB 0.876 42.913 42.059 -0.036 0.000 1.267 403 L HN 0.492 nan 8.230 nan 0.000 0.457 404 Q N 0.450 120.230 119.800 -0.035 0.000 2.170 404 Q HA -0.145 4.193 4.340 -0.002 0.000 0.203 404 Q C 2.158 178.143 176.000 -0.025 0.000 0.976 404 Q CA 1.877 57.658 55.803 -0.037 0.000 0.858 404 Q CB -0.072 28.638 28.738 -0.045 0.000 0.907 404 Q HN 0.873 nan 8.270 nan 0.000 0.433 405 S N 0.661 116.350 115.700 -0.018 0.000 2.382 405 S HA -0.155 4.313 4.470 -0.002 0.000 0.228 405 S C 1.398 176.000 174.600 0.004 0.000 1.027 405 S CA 1.329 59.524 58.200 -0.008 0.000 0.991 405 S CB -0.163 63.033 63.200 -0.006 0.000 0.823 405 S HN 0.238 nan 8.310 nan 0.000 0.469 406 D N 1.980 122.382 120.400 0.003 0.000 2.117 406 D HA 0.008 4.647 4.640 -0.002 0.000 0.198 406 D C 2.070 178.389 176.300 0.032 0.000 0.982 406 D CA 1.110 55.118 54.000 0.015 0.000 0.828 406 D CB -0.388 40.417 40.800 0.008 0.000 0.967 406 D HN 0.404 nan 8.370 nan 0.000 0.464 407 L N 1.043 122.280 121.223 0.025 0.000 2.056 407 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 407 L C 2.568 179.480 176.870 0.071 0.000 1.078 407 L CA 1.260 56.127 54.840 0.046 0.000 0.749 407 L CB -0.535 41.528 42.059 0.007 0.000 0.901 407 L HN 0.112 nan 8.230 nan 0.000 0.433 408 E N 0.150 120.367 120.200 0.029 0.000 2.072 408 E HA -0.278 4.070 4.350 -0.002 0.000 0.191 408 E C 1.929 178.586 176.600 0.096 0.000 0.985 408 E CA 1.208 57.630 56.400 0.036 0.000 0.801 408 E CB -0.266 29.426 29.700 -0.014 0.000 0.750 408 E HN 0.344 nan 8.360 nan 0.000 0.452 409 E N 1.561 121.800 120.200 0.065 0.000 2.077 409 E HA -0.125 4.223 4.350 -0.002 0.000 0.193 409 E C 2.002 178.649 176.600 0.077 0.000 0.989 409 E CA 1.617 58.054 56.400 0.061 0.000 0.800 409 E CB -0.334 29.389 29.700 0.038 0.000 0.746 409 E HN 0.356 nan 8.360 nan 0.000 0.452 410 A N -0.510 122.363 122.820 0.088 0.000 1.898 410 A HA -0.166 4.152 4.320 -0.002 0.000 0.216 410 A C 2.209 179.860 177.584 0.113 0.000 1.181 410 A CA 1.489 53.577 52.037 0.085 0.000 0.620 410 A CB -1.012 18.040 19.000 0.087 0.000 0.819 410 A HN 0.515 nan 8.150 nan 0.000 0.442 411 Y N 0.495 120.812 120.300 0.029 0.000 2.224 411 Y HA -0.079 4.470 4.550 -0.002 0.000 0.289 411 Y C 2.641 178.556 175.900 0.025 0.000 1.146 411 Y CA 1.201 59.323 58.100 0.035 0.000 1.182 411 Y CB -0.286 38.190 38.460 0.027 0.000 0.983 411 Y HN 0.327 nan 8.280 nan 0.000 0.524 412 A N -0.814 122.125 122.820 0.200 0.000 1.877 412 A HA -0.181 4.137 4.320 -0.002 0.000 0.216 412 A C 2.221 179.818 177.584 0.021 0.000 1.186 412 A CA 2.239 54.344 52.037 0.113 0.000 0.620 412 A CB -1.316 17.743 19.000 0.099 0.000 0.822 412 A HN 0.468 nan 8.150 nan 0.000 0.443 413 T N 0.186 114.750 114.554 0.017 0.000 2.684 413 T HA -0.142 4.206 4.350 -0.002 0.000 0.267 413 T C 1.934 176.612 174.700 -0.038 0.000 1.036 413 T CA 1.633 63.730 62.100 -0.005 0.000 1.148 413 T CB -0.220 68.651 68.868 0.005 0.000 0.863 413 T HN 0.486 nan 8.240 nan 0.000 0.436 414 Q N 0.113 119.871 119.800 -0.070 0.000 2.389 414 Q HA 0.145 4.484 4.340 -0.002 0.000 0.204 414 Q C 2.027 177.930 176.000 -0.161 0.000 0.944 414 Q CA 0.596 56.336 55.803 -0.104 0.000 0.908 414 Q CB 0.146 28.822 28.738 -0.104 0.000 1.002 414 Q HN 0.425 nan 8.270 nan 0.000 0.493 415 V N -0.782 118.998 119.914 -0.224 0.000 3.562 415 V HA 0.114 4.232 4.120 -0.002 0.000 0.270 415 V C 0.155 176.184 176.094 -0.109 0.000 1.418 415 V CA -0.014 62.145 62.300 -0.236 0.000 1.033 415 V CB 0.215 31.730 31.823 -0.512 0.000 0.820 415 V HN 0.222 nan 8.190 nan 0.000 0.441 416 K N 0.000 120.361 120.400 -0.066 0.000 2.780 416 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 416 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 416 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543