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_H 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 0.000 174.761 174.700 0.101 0.000 1.109 318 T CA 0.000 62.129 62.100 0.048 0.000 1.349 318 T CB 0.000 68.902 68.868 0.057 0.000 0.612 319 R N 1.205 121.756 120.500 0.085 0.000 2.944 319 R HA 0.829 5.169 4.340 0.000 0.000 0.233 319 R C -1.160 175.257 176.300 0.196 0.000 1.346 319 R CA -0.895 55.304 56.100 0.166 0.000 1.082 319 R CB 1.063 31.422 30.300 0.099 0.000 1.434 319 R HN 0.424 nan 8.270 nan 0.000 0.510 320 Y N 0.255 120.562 120.300 0.012 0.000 2.524 320 Y HA 0.581 5.131 4.550 0.000 0.000 0.344 320 Y C -0.144 175.767 175.900 0.017 0.000 1.012 320 Y CA -0.928 57.181 58.100 0.014 0.000 1.068 320 Y CB 1.693 40.161 38.460 0.013 0.000 1.249 320 Y HN 0.415 nan 8.280 nan 0.000 0.468 321 I N 0.160 120.796 120.570 0.110 0.000 3.006 321 I HA 0.661 4.831 4.170 0.000 0.000 0.306 321 I C -2.750 173.418 176.117 0.084 0.000 1.250 321 I CA -2.505 58.844 61.300 0.082 0.000 0.996 321 I CB 1.855 39.878 38.000 0.039 0.000 1.261 321 I HN 0.326 nan 8.210 nan 0.000 0.442 322 P HA 0.083 nan 4.420 nan 0.000 0.268 322 P C 0.040 177.389 177.300 0.082 0.000 1.205 322 P CA 0.121 63.270 63.100 0.081 0.000 0.771 322 P CB 0.988 32.731 31.700 0.071 0.000 0.858 323 D N 1.945 122.393 120.400 0.080 0.000 2.191 323 D HA -0.224 4.416 4.640 0.000 0.000 0.195 323 D C 1.108 177.492 176.300 0.141 0.000 1.003 323 D CA 1.589 55.641 54.000 0.087 0.000 0.867 323 D CB 0.079 40.923 40.800 0.073 0.000 0.926 323 D HN 0.524 nan 8.370 nan 0.000 0.450 324 E N -0.740 119.548 120.200 0.147 0.000 2.465 324 E HA 0.314 4.664 4.350 0.000 0.000 0.191 324 E C 0.369 177.178 176.600 0.348 0.000 1.053 324 E CA -0.134 56.406 56.400 0.234 0.000 0.869 324 E CB 0.454 30.198 29.700 0.072 0.000 0.977 324 E HN 0.310 nan 8.360 nan 0.000 0.483 325 A N 1.187 124.141 122.820 0.224 0.000 2.407 325 A HA -0.053 4.267 4.320 0.000 0.000 0.257 325 A C 0.341 178.034 177.584 0.182 0.000 1.131 325 A CA 0.363 52.511 52.037 0.184 0.000 0.803 325 A CB 0.062 19.122 19.000 0.099 0.000 1.083 325 A HN 0.435 nan 8.150 nan 0.000 0.512 326 D N -2.003 118.471 120.400 0.122 0.000 2.782 326 D HA -0.194 4.446 4.640 0.000 0.000 0.231 326 D C -0.413 175.902 176.300 0.024 0.000 1.163 326 D CA 1.391 55.425 54.000 0.056 0.000 0.680 326 D CB -1.447 39.334 40.800 -0.032 0.000 1.062 326 D HN 0.371 nan 8.370 nan 0.000 0.425 327 F N -0.455 119.548 119.950 0.089 0.000 2.410 327 F HA 0.593 5.120 4.527 0.000 0.000 0.324 327 F C 0.503 176.382 175.800 0.132 0.000 1.093 327 F CA -1.022 57.033 58.000 0.091 0.000 1.028 327 F CB 1.213 40.257 39.000 0.074 0.000 1.309 327 F HN -0.086 nan 8.300 nan 0.000 0.499 328 L N 3.416 124.884 121.223 0.408 0.000 2.849 328 L HA 0.406 4.746 4.340 0.000 0.000 0.256 328 L C -2.264 174.756 176.870 0.250 0.000 0.951 328 L CA -0.470 54.545 54.840 0.292 0.000 1.003 328 L CB 0.976 43.145 42.059 0.184 0.000 1.408 328 L HN 0.407 nan 8.230 nan 0.000 0.463 329 L N 4.293 125.644 121.223 0.213 0.000 2.289 329 L HA 0.864 5.204 4.340 0.000 0.000 0.285 329 L C 0.560 177.524 176.870 0.157 0.000 1.049 329 L CA 0.199 55.135 54.840 0.159 0.000 0.804 329 L CB 1.552 43.666 42.059 0.093 0.000 1.195 329 L HN 0.786 nan 8.230 nan 0.000 0.428 330 G N 6.002 114.906 108.800 0.173 0.000 3.818 330 G HA2 0.346 4.306 3.960 0.000 0.000 0.338 330 G HA3 0.346 4.306 3.960 0.000 0.000 0.338 330 G C -0.055 174.929 174.900 0.140 0.000 1.318 330 G CA -0.594 44.644 45.100 0.230 0.000 1.242 330 G HN 0.409 nan 8.290 nan 0.000 0.493 331 M N 1.607 121.201 119.600 -0.011 0.000 2.238 331 M HA 0.239 4.720 4.480 0.000 0.000 0.347 331 M C 1.443 177.442 176.300 -0.502 0.000 1.173 331 M CA -0.814 54.396 55.300 -0.149 0.000 1.147 331 M CB 1.261 33.799 32.600 -0.103 0.000 1.547 331 M HN 0.403 nan 8.290 nan 0.000 0.455 332 A N 2.450 124.913 122.820 -0.594 0.000 2.021 332 A HA 0.097 4.418 4.320 0.000 0.000 0.216 332 A C 1.046 178.344 177.584 -0.477 0.000 1.163 332 A CA 1.225 52.684 52.037 -0.963 0.000 0.676 332 A CB 0.136 18.874 19.000 -0.435 0.000 0.818 332 A HN 0.747 nan 8.150 nan 0.000 0.453 333 T N -1.319 113.062 114.554 -0.288 0.000 2.868 333 T HA 0.475 4.825 4.350 0.000 0.000 0.306 333 T C -0.524 174.099 174.700 -0.129 0.000 1.224 333 T CA 0.007 61.999 62.100 -0.181 0.000 1.012 333 T CB 1.138 69.901 68.868 -0.174 0.000 1.221 333 T HN 0.753 nan 8.240 nan 0.000 0.499 334 V N 2.673 122.533 119.914 -0.090 0.000 3.051 334 V HA 0.449 4.569 4.120 0.000 0.000 0.306 334 V C 1.034 177.088 176.094 -0.067 0.000 1.083 334 V CA -0.855 61.407 62.300 -0.064 0.000 1.104 334 V CB 0.210 32.008 31.823 -0.041 0.000 1.027 334 V HN 1.019 nan 8.190 nan 0.000 0.483 335 N N 1.999 120.666 118.700 -0.055 0.000 2.273 335 N HA -0.054 4.686 4.740 0.000 0.000 0.227 335 N C 0.793 176.271 175.510 -0.054 0.000 1.292 335 N CA 1.148 54.166 53.050 -0.054 0.000 0.875 335 N CB -0.041 38.420 38.487 -0.044 0.000 1.105 335 N HN 1.015 nan 8.380 nan 0.000 0.434 336 N N -1.724 116.943 118.700 -0.055 0.000 2.929 336 N HA -0.219 4.521 4.740 0.000 0.000 0.234 336 N C -0.847 174.624 175.510 -0.064 0.000 0.908 336 N CA 1.053 54.072 53.050 -0.052 0.000 0.993 336 N CB -1.115 37.348 38.487 -0.040 0.000 1.075 336 N HN 0.315 nan 8.380 nan 0.000 0.603 337 C N -0.220 119.033 119.300 -0.079 0.000 2.423 337 C HA 0.793 5.253 4.460 0.000 0.000 0.378 337 C C 1.273 176.171 174.990 -0.155 0.000 1.244 337 C CA -0.831 58.125 59.018 -0.103 0.000 1.978 337 C CB 1.144 28.831 27.740 -0.090 0.000 2.252 337 C HN 0.247 nan 8.230 nan 0.000 0.526 338 V N -0.004 119.777 119.914 -0.222 0.000 3.262 338 V HA 0.788 4.908 4.120 0.000 0.000 0.313 338 V C -0.057 175.753 176.094 -0.473 0.000 1.070 338 V CA -0.068 62.028 62.300 -0.339 0.000 1.049 338 V CB 1.462 33.033 31.823 -0.420 0.000 1.157 338 V HN 0.803 nan 8.190 nan 0.000 0.454 339 S N -0.125 115.252 115.700 -0.537 0.000 2.542 339 S HA 0.736 5.206 4.470 0.000 0.000 0.293 339 S C -1.420 172.725 174.600 -0.759 0.000 1.089 339 S CA -0.439 57.438 58.200 -0.538 0.000 0.961 339 S CB 1.264 64.294 63.200 -0.283 0.000 1.062 339 S HN 0.671 nan 8.310 nan 0.000 0.483 340 Y N 2.359 122.294 120.300 -0.608 0.000 2.341 340 Y HA 0.555 5.105 4.550 0.000 0.000 0.337 340 Y C 0.598 176.157 175.900 -0.568 0.000 1.014 340 Y CA -0.735 56.858 58.100 -0.845 0.000 1.111 340 Y CB 1.244 38.526 38.460 -1.964 0.000 1.194 340 Y HN 0.479 nan 8.280 nan 0.000 0.462 341 R N 3.371 123.818 120.500 -0.088 0.000 2.500 341 R HA 0.295 4.635 4.340 0.000 0.000 0.299 341 R C -1.641 174.730 176.300 0.119 0.000 1.038 341 R CA -0.730 55.396 56.100 0.042 0.000 0.903 341 R CB 0.868 31.181 30.300 0.021 0.000 1.177 341 R HN 0.677 nan 8.270 nan 0.000 0.455 342 N N 5.978 124.802 118.700 0.207 0.000 2.420 342 N HA 0.115 4.855 4.740 0.000 0.000 0.262 342 N C -1.688 173.893 175.510 0.117 0.000 1.144 342 N CA -2.101 51.059 53.050 0.185 0.000 0.952 342 N CB 1.284 39.903 38.487 0.220 0.000 1.081 342 N HN 0.468 nan 8.380 nan 0.000 0.480 343 P HA -0.058 nan 4.420 nan 0.000 0.234 343 P C 0.018 177.352 177.300 0.057 0.000 1.162 343 P CA 0.667 63.804 63.100 0.062 0.000 0.759 343 P CB 0.153 31.883 31.700 0.049 0.000 0.813 344 A N -0.158 122.701 122.820 0.066 0.000 2.470 344 A HA 0.183 4.504 4.320 0.000 0.000 0.251 344 A C 1.122 178.738 177.584 0.054 0.000 1.245 344 A CA -0.030 52.038 52.037 0.052 0.000 0.932 344 A CB 0.020 19.047 19.000 0.046 0.000 1.037 344 A HN 0.287 nan 8.150 nan 0.000 0.522 345 E N -2.534 117.708 120.200 0.070 0.000 2.436 345 E HA 0.388 4.738 4.350 0.000 0.000 0.167 345 E C 0.570 177.221 176.600 0.085 0.000 0.898 345 E CA -0.005 56.435 56.400 0.067 0.000 1.354 345 E CB -0.606 29.130 29.700 0.061 0.000 1.442 345 E HN 1.203 nan 8.360 nan 0.000 0.671 346 G N 1.589 110.450 108.800 0.101 0.000 2.549 346 G HA2 -0.133 3.827 3.960 0.000 0.000 0.404 346 G HA3 -0.133 3.827 3.960 0.000 0.000 0.404 346 G C -0.097 174.906 174.900 0.172 0.000 1.292 346 G CA -0.450 44.716 45.100 0.111 0.000 0.935 346 G HN 0.557 nan 8.290 nan 0.000 0.512 347 T N -1.744 112.908 114.554 0.163 0.000 2.889 347 T HA 0.450 4.800 4.350 0.000 0.000 0.291 347 T C 1.290 176.199 174.700 0.348 0.000 0.995 347 T CA 0.591 62.815 62.100 0.206 0.000 1.092 347 T CB 1.112 70.065 68.868 0.141 0.000 0.954 347 T HN 0.738 nan 8.240 nan 0.000 0.506 348 W N 0.816 122.204 121.300 0.147 0.000 2.317 348 W HA -0.120 4.540 4.660 0.000 0.000 0.318 348 W C 2.140 178.759 176.519 0.167 0.000 1.227 348 W CA 0.856 58.287 57.345 0.143 0.000 1.269 348 W CB -1.747 27.814 29.460 0.169 0.000 1.155 348 W HN 0.907 nan 8.180 nan 0.000 0.484 349 Y N 0.903 121.384 120.300 0.302 0.000 2.030 349 Y HA -0.287 4.263 4.550 0.000 0.000 0.274 349 Y C 2.416 178.400 175.900 0.140 0.000 1.153 349 Y CA 1.904 60.114 58.100 0.184 0.000 1.115 349 Y CB -1.092 37.439 38.460 0.119 0.000 0.969 349 Y HN -0.235 nan 8.280 nan 0.000 0.488 350 I N 0.510 121.072 120.570 -0.014 0.000 2.151 350 I HA -0.342 3.828 4.170 0.000 0.000 0.243 350 I C 2.346 178.418 176.117 -0.074 0.000 1.080 350 I CA 1.584 62.798 61.300 -0.143 0.000 1.339 350 I CB -1.506 36.491 38.000 -0.005 0.000 1.039 350 I HN 0.392 nan 8.210 nan 0.000 0.409 351 Q N 0.630 120.451 119.800 0.035 0.000 2.061 351 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 351 Q C 2.441 178.452 176.000 0.018 0.000 0.984 351 Q CA 1.987 57.814 55.803 0.041 0.000 0.846 351 Q CB -0.601 28.192 28.738 0.090 0.000 0.902 351 Q HN 0.512 nan 8.270 nan 0.000 0.421 352 S N 1.375 117.099 115.700 0.039 0.000 2.368 352 S HA -0.116 4.354 4.470 0.000 0.000 0.224 352 S C 1.938 176.526 174.600 -0.020 0.000 1.029 352 S CA 0.812 59.032 58.200 0.034 0.000 0.988 352 S CB -0.367 62.892 63.200 0.097 0.000 0.838 352 S HN 0.229 nan 8.310 nan 0.000 0.462 353 L N 1.922 123.073 121.223 -0.120 0.000 2.013 353 L HA -0.154 4.186 4.340 0.000 0.000 0.212 353 L C 2.273 179.095 176.870 -0.081 0.000 1.073 353 L CA 1.485 56.216 54.840 -0.180 0.000 0.753 353 L CB -1.250 40.557 42.059 -0.421 0.000 0.890 353 L HN 0.354 nan 8.230 nan 0.000 0.432 354 C N -1.045 118.216 119.300 -0.066 0.000 2.496 354 C HA -0.158 4.302 4.460 0.000 0.000 0.281 354 C C 2.686 177.670 174.990 -0.010 0.000 1.250 354 C CA 0.917 59.917 59.018 -0.029 0.000 1.717 354 C CB -0.839 26.887 27.740 -0.024 0.000 2.082 354 C HN 0.648 nan 8.230 nan 0.000 0.472 355 Q N 0.468 120.264 119.800 -0.006 0.000 2.103 355 Q HA -0.276 4.064 4.340 0.000 0.000 0.213 355 Q C 2.364 178.366 176.000 0.004 0.000 1.008 355 Q CA 2.415 58.218 55.803 0.001 0.000 0.879 355 Q CB -0.321 28.420 28.738 0.005 0.000 0.946 355 Q HN 0.620 nan 8.270 nan 0.000 0.413 356 S N 0.094 115.798 115.700 0.005 0.000 2.382 356 S HA -0.091 4.379 4.470 0.000 0.000 0.228 356 S C 1.867 176.475 174.600 0.013 0.000 1.027 356 S CA 0.703 58.908 58.200 0.009 0.000 0.991 356 S CB -0.145 63.064 63.200 0.015 0.000 0.823 356 S HN 0.299 nan 8.310 nan 0.000 0.469 357 L N 1.294 122.528 121.223 0.019 0.000 1.970 357 L HA -0.197 4.143 4.340 0.000 0.000 0.212 357 L C 2.618 179.512 176.870 0.041 0.000 1.071 357 L CA 1.683 56.550 54.840 0.046 0.000 0.751 357 L CB -0.445 41.646 42.059 0.054 0.000 0.889 357 L HN 0.351 nan 8.230 nan 0.000 0.432 358 R N -0.426 120.088 120.500 0.022 0.000 2.120 358 R HA -0.154 4.186 4.340 0.000 0.000 0.234 358 R C 1.888 178.196 176.300 0.012 0.000 1.123 358 R CA 1.324 57.433 56.100 0.015 0.000 0.975 358 R CB -0.456 29.848 30.300 0.005 0.000 0.866 358 R HN 0.457 nan 8.270 nan 0.000 0.446 359 E N 0.499 120.705 120.200 0.009 0.000 2.014 359 E HA -0.034 4.316 4.350 0.000 0.000 0.190 359 E C 2.185 178.787 176.600 0.003 0.000 0.980 359 E CA 0.570 56.971 56.400 0.003 0.000 0.807 359 E CB 0.145 29.844 29.700 -0.003 0.000 0.770 359 E HN 0.202 nan 8.360 nan 0.000 0.451 360 R N 0.558 121.060 120.500 0.003 0.000 2.075 360 R HA -0.021 4.319 4.340 0.000 0.000 0.232 360 R C 2.116 178.419 176.300 0.006 0.000 1.126 360 R CA 0.546 56.645 56.100 -0.002 0.000 0.963 360 R CB -1.437 28.857 30.300 -0.010 0.000 0.858 360 R HN 0.230 nan 8.270 nan 0.000 0.435 361 C N 2.814 122.130 119.300 0.027 0.000 2.436 361 C HA -0.021 4.439 4.460 0.000 0.000 0.321 361 C C 1.095 176.106 174.990 0.036 0.000 1.544 361 C CA -0.002 59.046 59.018 0.050 0.000 1.577 361 C CB -1.881 25.921 27.740 0.103 0.000 1.456 361 C HN 0.434 nan 8.230 nan 0.000 0.624 362 R N -0.635 119.866 120.500 0.003 0.000 3.894 362 R HA -0.310 4.030 4.340 0.000 0.000 0.271 362 R C 1.407 177.703 176.300 -0.007 0.000 1.301 362 R CA 1.202 57.299 56.100 -0.005 0.000 0.951 362 R CB -2.296 27.997 30.300 -0.010 0.000 1.248 362 R HN 0.935 nan 8.270 nan 0.000 0.571 363 G N 0.567 109.366 108.800 -0.003 0.000 2.143 363 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 363 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 363 G C -0.228 174.656 174.900 -0.026 0.000 0.991 363 G CA 0.321 45.416 45.100 -0.008 0.000 0.689 363 G HN 0.431 nan 8.290 nan 0.000 0.522 364 D N 1.180 121.562 120.400 -0.029 0.000 2.390 364 D HA 0.249 4.889 4.640 0.000 0.000 0.249 364 D C 0.798 177.051 176.300 -0.080 0.000 1.144 364 D CA 0.014 53.986 54.000 -0.047 0.000 0.880 364 D CB 0.928 41.705 40.800 -0.039 0.000 1.182 364 D HN 0.479 nan 8.370 nan 0.000 0.451 365 D N 2.574 122.916 120.400 -0.096 0.000 2.419 365 D HA -0.138 4.502 4.640 0.000 0.000 0.236 365 D C 1.193 177.391 176.300 -0.170 0.000 1.165 365 D CA -0.588 53.325 54.000 -0.145 0.000 0.882 365 D CB 1.005 41.727 40.800 -0.130 0.000 1.201 365 D HN 0.132 nan 8.370 nan 0.000 0.443 366 I N 2.841 123.260 120.570 -0.252 0.000 2.286 366 I HA -0.244 3.926 4.170 0.000 0.000 0.248 366 I C 2.134 178.151 176.117 -0.167 0.000 1.115 366 I CA 0.712 61.867 61.300 -0.242 0.000 1.392 366 I CB -0.561 37.224 38.000 -0.358 0.000 1.065 366 I HN 0.482 nan 8.210 nan 0.000 0.418 367 L N 0.463 121.564 121.223 -0.204 0.000 2.046 367 L HA -0.201 4.139 4.340 0.000 0.000 0.208 367 L C 2.586 179.399 176.870 -0.096 0.000 1.077 367 L CA 1.888 56.615 54.840 -0.188 0.000 0.747 367 L CB -1.479 40.408 42.059 -0.286 0.000 0.896 367 L HN 0.189 nan 8.230 nan 0.000 0.432 368 T N -0.227 114.272 114.554 -0.091 0.000 2.635 368 T HA -0.229 4.121 4.350 0.000 0.000 0.267 368 T C 1.960 176.642 174.700 -0.031 0.000 1.040 368 T CA 1.983 64.051 62.100 -0.053 0.000 1.156 368 T CB -0.348 68.486 68.868 -0.057 0.000 0.863 368 T HN 0.168 nan 8.240 nan 0.000 0.430 369 I N 0.719 121.265 120.570 -0.039 0.000 2.099 369 I HA -0.163 4.007 4.170 0.000 0.000 0.239 369 I C 2.400 178.529 176.117 0.021 0.000 1.066 369 I CA 1.314 62.607 61.300 -0.012 0.000 1.324 369 I CB -0.476 37.514 38.000 -0.017 0.000 1.037 369 I HN 0.174 nan 8.210 nan 0.000 0.401 370 L N -0.180 121.056 121.223 0.021 0.000 2.129 370 L HA -0.281 4.059 4.340 0.000 0.000 0.212 370 L C 2.551 179.479 176.870 0.096 0.000 1.087 370 L CA 1.577 56.462 54.840 0.075 0.000 0.757 370 L CB -0.736 41.363 42.059 0.066 0.000 0.896 370 L HN 0.357 nan 8.230 nan 0.000 0.434 371 T N -1.144 113.447 114.554 0.063 0.000 2.737 371 T HA -0.244 4.106 4.350 0.000 0.000 0.265 371 T C 1.755 176.523 174.700 0.114 0.000 1.038 371 T CA 1.573 63.723 62.100 0.082 0.000 1.144 371 T CB -0.042 68.857 68.868 0.053 0.000 0.866 371 T HN 0.408 nan 8.240 nan 0.000 0.434 372 E N 0.479 120.728 120.200 0.082 0.000 2.077 372 E HA -0.129 4.221 4.350 0.000 0.000 0.193 372 E C 2.150 178.844 176.600 0.158 0.000 0.989 372 E CA 1.046 57.500 56.400 0.091 0.000 0.800 372 E CB -0.106 29.606 29.700 0.021 0.000 0.746 372 E HN 0.248 nan 8.360 nan 0.000 0.452 373 V N 1.842 121.839 119.914 0.139 0.000 2.392 373 V HA -0.262 3.858 4.120 0.000 0.000 0.249 373 V C 2.067 178.293 176.094 0.220 0.000 1.059 373 V CA 1.861 64.264 62.300 0.172 0.000 1.051 373 V CB -0.697 31.230 31.823 0.175 0.000 0.658 373 V HN 0.329 nan 8.190 nan 0.000 0.455 374 N N -0.837 117.985 118.700 0.205 0.000 2.120 374 N HA -0.167 4.573 4.740 0.000 0.000 0.188 374 N C 1.636 177.249 175.510 0.172 0.000 1.024 374 N CA 1.574 54.730 53.050 0.178 0.000 0.852 374 N CB -0.405 38.169 38.487 0.146 0.000 1.003 374 N HN 0.665 nan 8.380 nan 0.000 0.424 375 Y N 2.248 122.590 120.300 0.071 0.000 2.060 375 Y HA -0.205 4.345 4.550 0.000 0.000 0.276 375 Y C 2.155 178.085 175.900 0.050 0.000 1.127 375 Y CA 1.676 59.806 58.100 0.051 0.000 1.104 375 Y CB -0.226 38.255 38.460 0.034 0.000 0.983 375 Y HN -0.041 nan 8.280 nan 0.000 0.483 376 E N -0.030 120.393 120.200 0.370 0.000 2.136 376 E HA -0.255 4.095 4.350 0.000 0.000 0.208 376 E C 2.331 178.978 176.600 0.079 0.000 1.035 376 E CA 1.877 58.406 56.400 0.214 0.000 0.838 376 E CB -1.140 28.659 29.700 0.165 0.000 0.748 376 E HN 0.464 nan 8.360 nan 0.000 0.459 377 V N 1.297 121.290 119.914 0.133 0.000 2.515 377 V HA -0.188 3.932 4.120 0.000 0.000 0.250 377 V C 2.414 178.580 176.094 0.120 0.000 1.058 377 V CA 1.692 64.099 62.300 0.179 0.000 1.064 377 V CB -0.521 31.481 31.823 0.298 0.000 0.675 377 V HN 0.173 nan 8.190 nan 0.000 0.461 378 S N 0.042 115.761 115.700 0.032 0.000 2.400 378 S HA -0.092 4.378 4.470 0.000 0.000 0.232 378 S C 1.041 175.594 174.600 -0.078 0.000 1.025 378 S CA 0.827 59.011 58.200 -0.027 0.000 0.993 378 S CB -0.342 62.778 63.200 -0.133 0.000 0.808 378 S HN 0.639 nan 8.310 nan 0.000 0.478 382 M N -0.671 118.953 119.600 0.041 0.000 2.140 382 M HA -0.179 4.301 4.480 0.000 0.000 0.191 382 M C -0.106 176.233 176.300 0.065 0.000 0.454 382 M CA 1.132 56.456 55.300 0.040 0.000 0.403 382 M CB -2.282 30.336 32.600 0.030 0.000 1.031 382 M HN 0.179 nan 8.290 nan 0.000 0.937 383 G N 1.124 109.980 108.800 0.092 0.000 2.461 383 G HA2 0.820 4.780 3.960 0.000 0.000 0.329 383 G HA3 0.820 4.780 3.960 0.000 0.000 0.329 383 G C -0.413 174.608 174.900 0.201 0.000 1.170 383 G CA -0.892 44.306 45.100 0.162 0.000 0.935 383 G HN 0.465 nan 8.290 nan 0.000 0.492 384 K N -1.033 119.530 120.400 0.271 0.000 2.318 384 K HA 0.530 4.850 4.320 0.000 0.000 0.265 384 K C -1.186 175.634 176.600 0.366 0.000 1.055 384 K CA -0.797 55.683 56.287 0.322 0.000 0.896 384 K CB 2.401 35.010 32.500 0.181 0.000 1.479 384 K HN 0.627 nan 8.250 nan 0.000 0.449 385 Q N 1.009 121.011 119.800 0.337 0.000 2.295 385 Q HA 0.452 4.792 4.340 0.000 0.000 0.268 385 Q C -1.875 174.216 176.000 0.153 0.000 1.010 385 Q CA -0.640 55.286 55.803 0.204 0.000 0.856 385 Q CB 1.869 30.742 28.738 0.224 0.000 1.349 385 Q HN 0.462 nan 8.270 nan 0.000 0.412 386 M N 5.596 125.230 119.600 0.057 0.000 2.027 386 M HA 0.511 4.992 4.480 0.000 0.000 0.329 386 M C -2.609 173.681 176.300 -0.017 0.000 0.971 386 M CA -2.072 53.249 55.300 0.036 0.000 0.933 386 M CB 1.477 34.090 32.600 0.022 0.000 1.392 386 M HN 0.417 nan 8.290 nan 0.000 0.394 387 P HA 0.147 nan 4.420 nan 0.000 0.272 387 P C -1.626 175.637 177.300 -0.060 0.000 1.223 387 P CA -0.171 62.850 63.100 -0.132 0.000 0.784 387 P CB 0.473 32.112 31.700 -0.101 0.000 0.923 388 Q N 2.639 122.386 119.800 -0.088 0.000 2.878 388 Q HA 0.288 4.629 4.340 0.000 0.000 0.232 388 Q C -2.771 173.238 176.000 0.015 0.000 0.893 388 Q CA -1.872 53.921 55.803 -0.016 0.000 0.742 388 Q CB 1.467 30.191 28.738 -0.024 0.000 1.354 388 Q HN 0.266 nan 8.270 nan 0.000 0.466 389 P HA 0.215 nan 4.420 nan 0.000 0.280 389 P C -0.736 176.666 177.300 0.170 0.000 1.244 389 P CA 0.087 63.266 63.100 0.132 0.000 0.784 389 P CB 1.763 33.561 31.700 0.163 0.000 0.913 393 T N 2.273 117.031 114.554 0.340 0.000 3.209 393 T HA 0.339 4.689 4.350 0.000 0.000 0.295 393 T C 0.221 175.113 174.700 0.320 0.000 0.977 393 T CA -0.232 62.002 62.100 0.222 0.000 0.922 393 T CB -0.195 68.789 68.868 0.195 0.000 1.152 393 T HN 0.477 nan 8.240 nan 0.000 0.527 394 L N 1.526 123.024 121.223 0.459 0.000 2.554 394 L HA 0.138 4.478 4.340 0.000 0.000 0.293 394 L C 1.451 178.447 176.870 0.210 0.000 1.252 394 L CA 0.622 55.606 54.840 0.240 0.000 0.862 394 L CB 0.405 42.513 42.059 0.082 0.000 1.113 394 L HN 0.103 nan 8.230 nan 0.000 0.510 395 R N 1.341 121.908 120.500 0.112 0.000 2.437 395 R HA 0.163 4.503 4.340 0.000 0.000 0.257 395 R C -0.510 175.821 176.300 0.053 0.000 0.927 395 R CA 0.074 56.227 56.100 0.089 0.000 1.078 395 R CB 0.474 30.814 30.300 0.068 0.000 1.161 395 R HN 0.563 nan 8.270 nan 0.000 0.529 396 K N -0.515 119.900 120.400 0.025 0.000 2.578 396 K HA 0.333 4.653 4.320 0.000 0.000 0.287 396 K C -1.057 175.516 176.600 -0.046 0.000 1.010 396 K CA -1.103 55.181 56.287 -0.005 0.000 0.889 396 K CB 0.993 33.489 32.500 -0.007 0.000 1.514 396 K HN -0.335 nan 8.250 nan 0.000 0.424 397 K N 1.121 121.486 120.400 -0.059 0.000 2.485 397 K HA 0.085 4.406 4.320 0.000 0.000 0.277 397 K C -0.275 176.253 176.600 -0.120 0.000 0.990 397 K CA -0.230 55.997 56.287 -0.100 0.000 0.994 397 K CB 0.150 32.601 32.500 -0.082 0.000 0.906 397 K HN 0.559 nan 8.250 nan 0.000 0.488 398 L N 4.413 125.524 121.223 -0.187 0.000 2.356 398 L HA 0.260 4.600 4.340 0.000 0.000 0.264 398 L C -0.867 175.776 176.870 -0.378 0.000 1.029 398 L CA -0.529 54.163 54.840 -0.247 0.000 0.897 398 L CB 1.330 43.221 42.059 -0.280 0.000 1.256 398 L HN 0.278 nan 8.230 nan 0.000 0.444 399 V N 5.154 124.911 119.914 -0.262 0.000 2.713 399 V HA 0.531 4.651 4.120 0.000 0.000 0.307 399 V C -0.665 175.339 176.094 -0.150 0.000 1.052 399 V CA -0.345 61.809 62.300 -0.243 0.000 0.967 399 V CB 1.874 33.637 31.823 -0.099 0.000 1.019 399 V HN 0.578 nan 8.190 nan 0.000 0.459 400 F N 5.924 125.860 119.950 -0.023 0.000 2.310 400 F HA 0.444 4.971 4.527 0.000 0.000 0.365 400 F C -1.546 174.243 175.800 -0.018 0.000 1.080 400 F CA -1.803 56.185 58.000 -0.020 0.000 1.187 400 F CB 1.039 40.027 39.000 -0.020 0.000 1.465 400 F HN 0.509 nan 8.300 nan 0.000 0.496 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.152 63.100 0.086 0.000 0.800 401 P CB 0.000 31.733 31.700 0.055 0.000 0.726