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 1qdu_1_J DATA FIRST_RESID 318 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCRGDDIL DATA SEQUENCE TILTEVNYEV SNXNMGKQMP QPTXFTLRKK LVFP 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 318 T HA 0.000 nan 4.350 nan 0.000 0.228 318 T C 0.000 174.585 174.700 -0.191 0.000 1.109 318 T CA 0.000 62.019 62.100 -0.134 0.000 1.349 318 T CB 0.000 68.770 68.868 -0.163 0.000 0.612 319 R N 0.164 120.516 120.500 -0.247 0.000 2.987 319 R HA 0.753 5.093 4.340 -0.000 0.000 0.248 319 R C -1.395 174.639 176.300 -0.444 0.000 1.264 319 R CA -1.082 54.864 56.100 -0.256 0.000 1.026 319 R CB 1.377 31.626 30.300 -0.085 0.000 1.286 319 R HN 0.645 nan 8.270 nan 0.000 0.483 320 Y N 0.882 121.190 120.300 0.013 0.000 2.446 320 Y HA 0.580 5.130 4.550 -0.000 0.000 0.345 320 Y C 0.014 175.925 175.900 0.019 0.000 0.984 320 Y CA -0.980 57.129 58.100 0.015 0.000 1.058 320 Y CB 1.953 40.421 38.460 0.014 0.000 1.220 320 Y HN 0.400 nan 8.280 nan 0.000 0.455 321 I N 0.709 121.405 120.570 0.210 0.000 2.865 321 I HA 0.669 4.839 4.170 -0.000 0.000 0.302 321 I C -2.662 173.531 176.117 0.127 0.000 1.140 321 I CA -2.599 58.780 61.300 0.131 0.000 1.021 321 I CB 1.918 39.969 38.000 0.086 0.000 1.233 321 I HN 0.338 nan 8.210 nan 0.000 0.427 322 P HA 0.013 nan 4.420 nan 0.000 0.265 322 P C 0.049 177.411 177.300 0.102 0.000 1.187 322 P CA 0.209 63.360 63.100 0.084 0.000 0.766 322 P CB 0.746 32.488 31.700 0.069 0.000 0.820 323 D N 1.856 122.310 120.400 0.091 0.000 2.149 323 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 323 D C 1.021 177.422 176.300 0.167 0.000 1.001 323 D CA 1.575 55.640 54.000 0.108 0.000 0.849 323 D CB 0.047 40.891 40.800 0.074 0.000 0.939 323 D HN 0.546 nan 8.370 nan 0.000 0.449 324 E N -0.619 119.672 120.200 0.153 0.000 2.403 324 E HA 0.324 4.674 4.350 -0.000 0.000 0.188 324 E C 0.105 176.914 176.600 0.347 0.000 1.056 324 E CA -0.371 56.164 56.400 0.225 0.000 0.892 324 E CB 0.546 30.262 29.700 0.027 0.000 1.049 324 E HN 0.288 nan 8.360 nan 0.000 0.465 325 A N 1.333 124.303 122.820 0.250 0.000 2.366 325 A HA 0.004 4.324 4.320 -0.000 0.000 0.250 325 A C 0.352 178.059 177.584 0.204 0.000 1.099 325 A CA 0.119 52.277 52.037 0.202 0.000 0.794 325 A CB 0.168 19.242 19.000 0.122 0.000 1.056 325 A HN 0.466 nan 8.150 nan 0.000 0.499 326 D N -1.804 118.676 120.400 0.134 0.000 2.751 326 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 326 D C -0.707 175.571 176.300 -0.037 0.000 1.149 326 D CA 1.212 55.237 54.000 0.042 0.000 0.682 326 D CB -1.605 39.172 40.800 -0.038 0.000 1.068 326 D HN 0.350 nan 8.370 nan 0.000 0.429 327 F N -0.122 119.882 119.950 0.090 0.000 2.470 327 F HA 0.591 5.117 4.527 -0.000 0.000 0.329 327 F C 0.383 176.260 175.800 0.128 0.000 1.072 327 F CA -1.051 57.005 58.000 0.092 0.000 0.989 327 F CB 1.512 40.556 39.000 0.074 0.000 1.193 327 F HN -0.079 nan 8.300 nan 0.000 0.481 328 L N 4.645 126.066 121.223 0.331 0.000 2.541 328 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 328 L C -2.169 174.847 176.870 0.243 0.000 0.966 328 L CA -0.686 54.314 54.840 0.267 0.000 0.871 328 L CB 1.298 43.462 42.059 0.176 0.000 1.232 328 L HN 0.440 nan 8.230 nan 0.000 0.408 329 L N 4.694 126.051 121.223 0.223 0.000 2.282 329 L HA 0.874 5.214 4.340 -0.000 0.000 0.288 329 L C 0.247 177.217 176.870 0.166 0.000 1.033 329 L CA -0.176 54.769 54.840 0.174 0.000 0.807 329 L CB 1.427 43.560 42.059 0.122 0.000 1.209 329 L HN 0.755 nan 8.230 nan 0.000 0.423 330 G N 6.189 115.098 108.800 0.181 0.000 3.102 330 G HA2 0.382 4.342 3.960 -0.000 0.000 0.345 330 G HA3 0.382 4.342 3.960 -0.000 0.000 0.345 330 G C -0.125 174.856 174.900 0.134 0.000 1.200 330 G CA -0.588 44.645 45.100 0.221 0.000 1.163 330 G HN 0.429 nan 8.290 nan 0.000 0.465 331 M N 1.817 121.412 119.600 -0.008 0.000 2.238 331 M HA 0.227 4.707 4.480 -0.000 0.000 0.347 331 M C 1.431 177.447 176.300 -0.473 0.000 1.173 331 M CA -0.807 54.411 55.300 -0.136 0.000 1.147 331 M CB 1.326 33.872 32.600 -0.089 0.000 1.547 331 M HN 0.446 nan 8.290 nan 0.000 0.455 332 A N 2.398 124.853 122.820 -0.609 0.000 2.206 332 A HA 0.144 4.464 4.320 -0.000 0.000 0.211 332 A C 0.938 178.260 177.584 -0.437 0.000 1.158 332 A CA 1.054 52.485 52.037 -1.011 0.000 0.761 332 A CB 0.004 18.715 19.000 -0.481 0.000 0.801 332 A HN 0.794 nan 8.150 nan 0.000 0.473 333 T N -1.855 112.543 114.554 -0.259 0.000 2.830 333 T HA 0.426 4.776 4.350 -0.000 0.000 0.322 333 T C -0.350 174.297 174.700 -0.088 0.000 1.501 333 T CA 0.005 62.027 62.100 -0.131 0.000 1.036 333 T CB 0.728 69.528 68.868 -0.112 0.000 1.379 333 T HN 0.808 nan 8.240 nan 0.000 0.493 334 V N 2.246 122.131 119.914 -0.048 0.000 3.546 334 V HA 0.545 4.665 4.120 -0.000 0.000 0.296 334 V C 1.131 177.201 176.094 -0.040 0.000 1.082 334 V CA -0.782 61.498 62.300 -0.033 0.000 1.086 334 V CB 0.228 32.045 31.823 -0.010 0.000 1.174 334 V HN 0.951 nan 8.190 nan 0.000 0.464 335 N N 0.879 119.559 118.700 -0.032 0.000 2.326 335 N HA 0.014 4.753 4.740 -0.000 0.000 0.239 335 N C 0.660 176.150 175.510 -0.034 0.000 1.301 335 N CA 0.968 53.997 53.050 -0.034 0.000 0.909 335 N CB -0.027 38.444 38.487 -0.028 0.000 1.156 335 N HN 0.993 nan 8.380 nan 0.000 0.462 336 N N -1.790 116.888 118.700 -0.037 0.000 2.672 336 N HA -0.218 4.522 4.740 -0.000 0.000 0.247 336 N C -0.776 174.708 175.510 -0.045 0.000 1.137 336 N CA 0.824 53.852 53.050 -0.037 0.000 0.825 336 N CB -1.463 37.008 38.487 -0.026 0.000 1.165 336 N HN 0.297 nan 8.380 nan 0.000 0.578 337 C N -0.462 118.804 119.300 -0.056 0.000 2.595 337 C HA 0.772 5.232 4.460 -0.000 0.000 0.338 337 C C 1.098 176.013 174.990 -0.126 0.000 1.219 337 C CA -1.047 57.927 59.018 -0.074 0.000 1.811 337 C CB 1.342 29.052 27.740 -0.050 0.000 2.313 337 C HN 0.280 nan 8.230 nan 0.000 0.499 338 V N 1.247 121.047 119.914 -0.190 0.000 3.036 338 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 338 V C 0.009 175.848 176.094 -0.424 0.000 1.070 338 V CA -0.102 62.007 62.300 -0.318 0.000 1.056 338 V CB 1.404 32.967 31.823 -0.434 0.000 1.084 338 V HN 1.035 nan 8.190 nan 0.000 0.471 339 S N 1.604 117.018 115.700 -0.477 0.000 2.542 339 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 339 S C -1.205 173.000 174.600 -0.657 0.000 1.089 339 S CA -0.722 57.215 58.200 -0.438 0.000 0.961 339 S CB 1.333 64.414 63.200 -0.199 0.000 1.062 339 S HN 0.692 nan 8.310 nan 0.000 0.483 340 Y N 0.812 120.800 120.300 -0.521 0.000 2.334 340 Y HA 0.633 5.183 4.550 -0.000 0.000 0.328 340 Y C 0.800 176.368 175.900 -0.553 0.000 1.130 340 Y CA -0.733 56.892 58.100 -0.792 0.000 1.163 340 Y CB 1.332 38.683 38.460 -1.849 0.000 1.207 340 Y HN 0.703 nan 8.280 nan 0.000 0.471 341 R N 3.068 123.452 120.500 -0.194 0.000 2.468 341 R HA 0.264 4.604 4.340 -0.000 0.000 0.302 341 R C -1.507 174.791 176.300 -0.003 0.000 1.041 341 R CA -0.671 55.392 56.100 -0.061 0.000 0.899 341 R CB 0.601 30.876 30.300 -0.041 0.000 1.167 341 R HN 0.742 nan 8.270 nan 0.000 0.483 342 N N 5.509 124.252 118.700 0.070 0.000 2.414 342 N HA 0.214 4.954 4.740 -0.000 0.000 0.256 342 N C -1.974 173.580 175.510 0.072 0.000 1.029 342 N CA -2.187 50.923 53.050 0.100 0.000 0.948 342 N CB 1.701 40.296 38.487 0.180 0.000 1.102 342 N HN 0.346 nan 8.380 nan 0.000 0.496 343 P HA -0.121 nan 4.420 nan 0.000 0.218 343 P C 0.652 177.977 177.300 0.041 0.000 1.146 343 P CA 1.182 64.305 63.100 0.038 0.000 0.813 343 P CB 0.219 31.936 31.700 0.028 0.000 0.778 344 A N 0.686 123.535 122.820 0.049 0.000 1.855 344 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 344 A C 1.861 179.473 177.584 0.047 0.000 1.191 344 A CA 1.571 53.635 52.037 0.044 0.000 0.613 344 A CB -0.663 18.365 19.000 0.046 0.000 0.829 344 A HN 0.274 nan 8.150 nan 0.000 0.442 345 E N -1.567 118.672 120.200 0.065 0.000 2.562 345 E HA 0.422 4.772 4.350 -0.000 0.000 0.214 345 E C 0.863 177.507 176.600 0.074 0.000 0.979 345 E CA 0.430 56.867 56.400 0.063 0.000 1.002 345 E CB 0.348 30.086 29.700 0.064 0.000 1.048 345 E HN 0.819 nan 8.360 nan 0.000 0.488 346 G N 2.042 110.892 108.800 0.083 0.000 2.378 346 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.198 346 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.198 346 G C -0.296 174.679 174.900 0.124 0.000 1.223 346 G CA -0.351 44.800 45.100 0.084 0.000 1.088 346 G HN 0.331 nan 8.290 nan 0.000 0.530 347 T N -2.386 112.249 114.554 0.134 0.000 2.859 347 T HA 0.511 4.861 4.350 -0.000 0.000 0.281 347 T C 1.016 175.910 174.700 0.323 0.000 1.005 347 T CA 0.360 62.567 62.100 0.178 0.000 1.025 347 T CB 1.609 70.556 68.868 0.132 0.000 0.977 347 T HN 0.743 nan 8.240 nan 0.000 0.458 348 W N 0.691 122.073 121.300 0.136 0.000 2.304 348 W HA -0.136 4.524 4.660 -0.000 0.000 0.315 348 W C 2.079 178.696 176.519 0.163 0.000 1.233 348 W CA 1.010 58.435 57.345 0.133 0.000 1.261 348 W CB -1.419 28.141 29.460 0.166 0.000 1.150 348 W HN 0.911 nan 8.180 nan 0.000 0.494 349 Y N 0.392 120.869 120.300 0.296 0.000 2.092 349 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 349 Y C 2.380 178.357 175.900 0.128 0.000 1.126 349 Y CA 1.624 59.833 58.100 0.182 0.000 1.111 349 Y CB -1.073 37.469 38.460 0.137 0.000 0.987 349 Y HN -0.275 nan 8.280 nan 0.000 0.489 350 I N 0.581 121.128 120.570 -0.038 0.000 2.099 350 I HA -0.333 3.837 4.170 -0.000 0.000 0.239 350 I C 2.355 178.415 176.117 -0.095 0.000 1.066 350 I CA 1.495 62.697 61.300 -0.162 0.000 1.324 350 I CB -1.614 36.375 38.000 -0.018 0.000 1.037 350 I HN 0.328 nan 8.210 nan 0.000 0.401 351 Q N 0.104 119.911 119.800 0.010 0.000 2.096 351 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 351 Q C 2.481 178.478 176.000 -0.005 0.000 0.993 351 Q CA 2.169 57.984 55.803 0.020 0.000 0.862 351 Q CB -0.924 27.856 28.738 0.071 0.000 0.915 351 Q HN 0.494 nan 8.270 nan 0.000 0.416 352 S N -0.065 115.638 115.700 0.005 0.000 2.406 352 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 352 S C 1.764 176.336 174.600 -0.047 0.000 1.020 352 S CA 0.695 58.893 58.200 -0.004 0.000 0.965 352 S CB -0.074 63.155 63.200 0.049 0.000 0.798 352 S HN 0.305 nan 8.310 nan 0.000 0.488 353 L N 1.676 122.812 121.223 -0.145 0.000 2.005 353 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 353 L C 2.406 179.226 176.870 -0.083 0.000 1.072 353 L CA 1.914 56.651 54.840 -0.173 0.000 0.744 353 L CB -1.440 40.381 42.059 -0.397 0.000 0.895 353 L HN 0.431 nan 8.230 nan 0.000 0.433 354 C N -0.225 119.027 119.300 -0.080 0.000 2.418 354 C HA -0.213 4.247 4.460 -0.000 0.000 0.280 354 C C 2.743 177.721 174.990 -0.020 0.000 1.223 354 C CA 1.146 60.139 59.018 -0.041 0.000 1.736 354 C CB -1.165 26.553 27.740 -0.037 0.000 2.056 354 C HN 0.754 nan 8.230 nan 0.000 0.459 355 Q N 1.192 120.981 119.800 -0.019 0.000 2.118 355 Q HA -0.273 4.067 4.340 -0.000 0.000 0.211 355 Q C 2.140 178.138 176.000 -0.002 0.000 0.998 355 Q CA 2.813 58.610 55.803 -0.010 0.000 0.872 355 Q CB -0.179 28.552 28.738 -0.012 0.000 0.925 355 Q HN 0.704 nan 8.270 nan 0.000 0.414 356 S N 0.490 116.189 115.700 -0.001 0.000 2.355 356 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 356 S C 1.924 176.537 174.600 0.020 0.000 1.031 356 S CA 1.262 59.470 58.200 0.012 0.000 0.993 356 S CB -0.363 62.849 63.200 0.020 0.000 0.859 356 S HN 0.353 nan 8.310 nan 0.000 0.453 357 L N 1.356 122.593 121.223 0.023 0.000 2.021 357 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 357 L C 2.724 179.619 176.870 0.041 0.000 1.074 357 L CA 1.611 56.479 54.840 0.048 0.000 0.760 357 L CB -0.526 41.562 42.059 0.049 0.000 0.889 357 L HN 0.266 nan 8.230 nan 0.000 0.433 358 R N -0.075 120.438 120.500 0.021 0.000 2.082 358 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 358 R C 2.162 178.472 176.300 0.017 0.000 1.136 358 R CA 1.854 57.963 56.100 0.015 0.000 0.935 358 R CB -0.535 29.768 30.300 0.004 0.000 0.842 358 R HN 0.427 nan 8.270 nan 0.000 0.430 359 E N -0.176 120.032 120.200 0.014 0.000 2.204 359 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 359 E C 2.087 178.697 176.600 0.016 0.000 0.989 359 E CA 0.709 57.116 56.400 0.013 0.000 0.824 359 E CB 0.190 29.896 29.700 0.010 0.000 0.756 359 E HN 0.211 nan 8.360 nan 0.000 0.477 360 R N -0.190 120.323 120.500 0.022 0.000 2.103 360 R HA 0.115 4.454 4.340 -0.000 0.000 0.212 360 R C 1.837 178.152 176.300 0.025 0.000 1.107 360 R CA 0.332 56.444 56.100 0.020 0.000 1.025 360 R CB -0.838 29.473 30.300 0.018 0.000 0.929 360 R HN 0.139 nan 8.270 nan 0.000 0.456 361 C N 2.927 122.255 119.300 0.046 0.000 2.448 361 C HA -0.024 4.436 4.460 -0.000 0.000 0.328 361 C C 1.432 176.450 174.990 0.047 0.000 1.544 361 C CA 0.126 59.184 59.018 0.067 0.000 1.510 361 C CB -2.255 25.564 27.740 0.132 0.000 1.454 361 C HN 0.464 nan 8.230 nan 0.000 0.624 362 R N -0.323 120.184 120.500 0.012 0.000 2.011 362 R HA -0.351 3.989 4.340 -0.000 0.000 0.064 362 R C 1.573 177.874 176.300 0.001 0.000 0.824 362 R CA 2.227 58.330 56.100 0.005 0.000 0.334 362 R CB -1.734 28.568 30.300 0.003 0.000 0.577 362 R HN 0.777 nan 8.270 nan 0.000 0.246 363 G N -0.288 108.511 108.800 -0.003 0.000 2.559 363 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.202 363 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.202 363 G C -0.605 174.275 174.900 -0.034 0.000 0.992 363 G CA -0.024 45.068 45.100 -0.014 0.000 0.764 363 G HN 0.302 nan 8.290 nan 0.000 0.525 364 D N 2.206 122.587 120.400 -0.030 0.000 2.531 364 D HA 0.270 4.909 4.640 -0.000 0.000 0.239 364 D C 0.661 176.911 176.300 -0.083 0.000 1.144 364 D CA 0.843 54.815 54.000 -0.045 0.000 0.869 364 D CB 1.161 41.945 40.800 -0.028 0.000 1.160 364 D HN 0.571 nan 8.370 nan 0.000 0.484 365 D N 1.588 121.927 120.400 -0.102 0.000 2.423 365 D HA -0.121 4.519 4.640 -0.000 0.000 0.238 365 D C 1.302 177.501 176.300 -0.168 0.000 1.142 365 D CA -0.500 53.406 54.000 -0.156 0.000 0.884 365 D CB 0.735 41.449 40.800 -0.144 0.000 1.199 365 D HN 0.119 nan 8.370 nan 0.000 0.438 366 I N 2.268 122.693 120.570 -0.242 0.000 2.315 366 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 366 I C 1.682 177.718 176.117 -0.134 0.000 1.125 366 I CA 0.932 62.111 61.300 -0.202 0.000 1.392 366 I CB -0.525 37.310 38.000 -0.274 0.000 1.065 366 I HN 0.574 nan 8.210 nan 0.000 0.424 367 L N 0.267 121.382 121.223 -0.180 0.000 2.017 367 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 367 L C 2.593 179.412 176.870 -0.085 0.000 1.073 367 L CA 1.822 56.557 54.840 -0.174 0.000 0.745 367 L CB -1.732 40.154 42.059 -0.287 0.000 0.894 367 L HN 0.193 nan 8.230 nan 0.000 0.432 368 T N 0.071 114.576 114.554 -0.082 0.000 2.607 368 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 368 T C 1.975 176.668 174.700 -0.012 0.000 1.049 368 T CA 1.873 63.947 62.100 -0.042 0.000 1.162 368 T CB -0.327 68.514 68.868 -0.046 0.000 0.863 368 T HN 0.130 nan 8.240 nan 0.000 0.424 369 I N 0.873 121.433 120.570 -0.017 0.000 2.151 369 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 369 I C 2.350 178.491 176.117 0.041 0.000 1.080 369 I CA 1.220 62.528 61.300 0.014 0.000 1.339 369 I CB -0.549 37.459 38.000 0.012 0.000 1.039 369 I HN 0.184 nan 8.210 nan 0.000 0.409 370 L N -0.259 120.986 121.223 0.037 0.000 2.127 370 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 370 L C 2.474 179.405 176.870 0.102 0.000 1.089 370 L CA 1.510 56.401 54.840 0.084 0.000 0.757 370 L CB -0.721 41.386 42.059 0.080 0.000 0.899 370 L HN 0.351 nan 8.230 nan 0.000 0.434 371 T N -1.173 113.421 114.554 0.068 0.000 2.737 371 T HA -0.248 4.101 4.350 -0.000 0.000 0.265 371 T C 1.702 176.469 174.700 0.111 0.000 1.038 371 T CA 1.546 63.691 62.100 0.075 0.000 1.144 371 T CB -0.121 68.768 68.868 0.034 0.000 0.866 371 T HN 0.418 nan 8.240 nan 0.000 0.434 372 E N 0.810 121.074 120.200 0.106 0.000 2.118 372 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 372 E C 2.095 178.802 176.600 0.178 0.000 0.992 372 E CA 1.044 57.541 56.400 0.161 0.000 0.804 372 E CB -0.184 29.585 29.700 0.115 0.000 0.741 372 E HN 0.273 nan 8.360 nan 0.000 0.458 373 V N 1.712 121.711 119.914 0.142 0.000 2.407 373 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 373 V C 2.117 178.328 176.094 0.195 0.000 1.055 373 V CA 1.878 64.270 62.300 0.153 0.000 1.049 373 V CB -0.733 31.192 31.823 0.170 0.000 0.662 373 V HN 0.341 nan 8.190 nan 0.000 0.455 374 N N -0.733 118.086 118.700 0.198 0.000 2.166 374 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 374 N C 1.679 177.323 175.510 0.222 0.000 1.019 374 N CA 1.455 54.619 53.050 0.190 0.000 0.856 374 N CB -0.425 38.154 38.487 0.153 0.000 0.993 374 N HN 0.582 nan 8.380 nan 0.000 0.426 375 Y N 2.534 122.868 120.300 0.056 0.000 2.062 375 Y HA -0.161 4.389 4.550 -0.000 0.000 0.272 375 Y C 2.095 178.007 175.900 0.020 0.000 1.117 375 Y CA 1.446 59.565 58.100 0.032 0.000 1.095 375 Y CB -0.749 37.723 38.460 0.020 0.000 0.985 375 Y HN 0.012 nan 8.280 nan 0.000 0.479 376 E N -0.081 120.053 120.200 -0.109 0.000 2.108 376 E HA -0.214 4.136 4.350 -0.000 0.000 0.203 376 E C 2.361 178.860 176.600 -0.170 0.000 1.022 376 E CA 2.003 58.260 56.400 -0.238 0.000 0.823 376 E CB -1.175 28.459 29.700 -0.110 0.000 0.744 376 E HN 0.442 nan 8.360 nan 0.000 0.456 377 V N 1.411 121.314 119.914 -0.018 0.000 2.626 377 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 377 V C 2.338 178.436 176.094 0.007 0.000 1.067 377 V CA 1.648 63.969 62.300 0.034 0.000 1.081 377 V CB -0.512 31.442 31.823 0.219 0.000 0.686 377 V HN 0.150 nan 8.190 nan 0.000 0.468 378 S N -0.109 115.604 115.700 0.022 0.000 2.423 378 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 378 S C 1.046 175.618 174.600 -0.046 0.000 1.014 378 S CA 0.552 58.778 58.200 0.044 0.000 0.965 378 S CB -0.267 63.008 63.200 0.124 0.000 0.785 378 S HN 0.628 nan 8.310 nan 0.000 0.495 382 M N 1.845 121.476 119.600 0.052 0.000 2.915 382 M HA -0.181 4.299 4.480 -0.000 0.000 0.168 382 M C 0.183 176.529 176.300 0.077 0.000 1.252 382 M CA 0.185 55.516 55.300 0.051 0.000 0.737 382 M CB -1.156 31.468 32.600 0.039 0.000 1.219 382 M HN 0.493 nan 8.290 nan 0.000 0.737 383 G N 2.081 110.943 108.800 0.104 0.000 2.658 383 G HA2 0.830 4.790 3.960 -0.000 0.000 0.292 383 G HA3 0.830 4.790 3.960 -0.000 0.000 0.292 383 G C -0.718 174.306 174.900 0.207 0.000 1.320 383 G CA -0.929 44.272 45.100 0.168 0.000 0.933 383 G HN 0.412 nan 8.290 nan 0.000 0.476 384 K N -1.048 119.521 120.400 0.282 0.000 2.126 384 K HA 0.594 4.914 4.320 -0.000 0.000 0.245 384 K C -1.160 175.738 176.600 0.497 0.000 1.068 384 K CA -0.784 55.716 56.287 0.356 0.000 0.877 384 K CB 2.264 34.889 32.500 0.209 0.000 1.406 384 K HN 0.595 nan 8.250 nan 0.000 0.490 385 Q N 1.149 121.226 119.800 0.463 0.000 2.280 385 Q HA 0.391 4.731 4.340 -0.000 0.000 0.259 385 Q C -1.895 174.254 176.000 0.249 0.000 0.964 385 Q CA -0.517 55.512 55.803 0.376 0.000 0.844 385 Q CB 1.668 30.745 28.738 0.565 0.000 1.334 385 Q HN 0.455 nan 8.270 nan 0.000 0.423 386 M N 6.146 125.829 119.600 0.138 0.000 2.036 386 M HA 0.517 4.997 4.480 -0.000 0.000 0.337 386 M C -2.586 173.737 176.300 0.037 0.000 1.012 386 M CA -1.976 53.382 55.300 0.097 0.000 0.962 386 M CB 1.338 33.983 32.600 0.075 0.000 1.423 386 M HN 0.411 nan 8.290 nan 0.000 0.405 387 P HA 0.096 nan 4.420 nan 0.000 0.271 387 P C -1.609 175.671 177.300 -0.033 0.000 1.244 387 P CA -0.166 62.878 63.100 -0.093 0.000 0.793 387 P CB 0.383 32.053 31.700 -0.050 0.000 0.984 388 Q N 0.685 120.448 119.800 -0.062 0.000 3.025 388 Q HA 0.292 4.632 4.340 -0.000 0.000 0.216 388 Q C -2.866 173.156 176.000 0.036 0.000 0.828 388 Q CA -1.698 54.107 55.803 0.005 0.000 0.806 388 Q CB 1.034 29.769 28.738 -0.006 0.000 1.423 388 Q HN 0.201 nan 8.270 nan 0.000 0.455 389 P HA 0.299 nan 4.420 nan 0.000 0.272 389 P C -0.797 176.598 177.300 0.159 0.000 1.223 389 P CA 0.101 63.290 63.100 0.148 0.000 0.784 389 P CB 1.327 33.141 31.700 0.189 0.000 0.923 393 T N 2.490 117.251 114.554 0.344 0.000 3.043 393 T HA 0.340 4.690 4.350 -0.000 0.000 0.272 393 T C 0.510 175.389 174.700 0.299 0.000 0.990 393 T CA -0.193 62.049 62.100 0.237 0.000 0.897 393 T CB -0.169 68.838 68.868 0.231 0.000 1.111 393 T HN 0.484 nan 8.240 nan 0.000 0.529 394 L N 1.518 122.971 121.223 0.383 0.000 2.536 394 L HA 0.080 4.420 4.340 -0.000 0.000 0.294 394 L C 1.432 178.415 176.870 0.189 0.000 1.257 394 L CA 0.696 55.662 54.840 0.210 0.000 0.850 394 L CB 0.328 42.437 42.059 0.085 0.000 1.105 394 L HN 0.116 nan 8.230 nan 0.000 0.517 395 R N 0.760 121.321 120.500 0.101 0.000 2.509 395 R HA 0.281 4.621 4.340 -0.000 0.000 0.297 395 R C -0.348 175.977 176.300 0.042 0.000 0.951 395 R CA -0.105 56.044 56.100 0.081 0.000 1.103 395 R CB 0.775 31.115 30.300 0.067 0.000 1.283 395 R HN 0.535 nan 8.270 nan 0.000 0.534 396 K N 0.421 120.829 120.400 0.014 0.000 2.512 396 K HA 0.333 4.653 4.320 -0.000 0.000 0.263 396 K C -0.968 175.599 176.600 -0.055 0.000 0.966 396 K CA -0.883 55.395 56.287 -0.016 0.000 0.851 396 K CB 2.615 35.105 32.500 -0.017 0.000 1.395 396 K HN -0.204 nan 8.250 nan 0.000 0.440 397 K N 1.488 121.847 120.400 -0.069 0.000 2.436 397 K HA 0.095 4.415 4.320 -0.000 0.000 0.275 397 K C -0.682 175.835 176.600 -0.138 0.000 0.999 397 K CA -0.107 56.113 56.287 -0.111 0.000 0.980 397 K CB 0.400 32.842 32.500 -0.096 0.000 0.919 397 K HN 0.294 nan 8.250 nan 0.000 0.484 398 L N 5.278 126.379 121.223 -0.203 0.000 2.324 398 L HA 0.319 4.659 4.340 -0.000 0.000 0.274 398 L C -1.015 175.594 176.870 -0.436 0.000 1.012 398 L CA -0.427 54.244 54.840 -0.281 0.000 0.859 398 L CB 1.367 43.255 42.059 -0.285 0.000 1.224 398 L HN 0.327 nan 8.230 nan 0.000 0.429 399 V N 5.588 125.275 119.914 -0.379 0.000 2.815 399 V HA 0.587 4.707 4.120 -0.000 0.000 0.314 399 V C -1.040 174.858 176.094 -0.327 0.000 1.064 399 V CA -0.493 61.584 62.300 -0.371 0.000 0.952 399 V CB 2.182 33.909 31.823 -0.159 0.000 1.020 399 V HN 0.585 nan 8.190 nan 0.000 0.439 400 F N 5.434 125.372 119.950 -0.019 0.000 2.359 400 F HA 0.502 5.029 4.527 -0.000 0.000 0.370 400 F C -1.680 174.111 175.800 -0.014 0.000 1.077 400 F CA -1.739 56.251 58.000 -0.017 0.000 1.136 400 F CB 1.138 40.129 39.000 -0.016 0.000 1.387 400 F HN 0.477 nan 8.300 nan 0.000 0.468 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.151 63.100 0.085 0.000 0.800 401 P CB 0.000 31.733 31.700 0.055 0.000 0.726