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_F 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 0.000 174.579 174.700 -0.202 0.000 1.109 318 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 318 T CB 0.000 68.769 68.868 -0.166 0.000 0.612 319 R N 0.123 120.469 120.500 -0.256 0.000 2.987 319 R HA 0.742 5.082 4.340 -0.000 0.000 0.248 319 R C -1.413 174.621 176.300 -0.444 0.000 1.264 319 R CA -1.085 54.851 56.100 -0.273 0.000 1.026 319 R CB 1.486 31.727 30.300 -0.097 0.000 1.286 319 R HN 0.655 nan 8.270 nan 0.000 0.483 320 Y N 1.001 121.307 120.300 0.011 0.000 2.409 320 Y HA 0.568 5.118 4.550 0.000 0.000 0.343 320 Y C 0.049 175.958 175.900 0.016 0.000 0.973 320 Y CA -0.990 57.118 58.100 0.013 0.000 1.064 320 Y CB 1.921 40.389 38.460 0.012 0.000 1.207 320 Y HN 0.398 nan 8.280 nan 0.000 0.452 321 I N 0.979 121.672 120.570 0.206 0.000 2.865 321 I HA 0.681 4.851 4.170 -0.000 0.000 0.302 321 I C -2.648 173.541 176.117 0.121 0.000 1.140 321 I CA -2.599 58.776 61.300 0.126 0.000 1.021 321 I CB 1.946 39.995 38.000 0.081 0.000 1.233 321 I HN 0.341 nan 8.210 nan 0.000 0.427 322 P HA 0.059 nan 4.420 nan 0.000 0.266 322 P C 0.035 177.393 177.300 0.098 0.000 1.195 322 P CA 0.167 63.315 63.100 0.080 0.000 0.768 322 P CB 0.830 32.569 31.700 0.065 0.000 0.838 323 D N 1.774 122.228 120.400 0.089 0.000 2.170 323 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 323 D C 1.062 177.465 176.300 0.171 0.000 1.004 323 D CA 1.576 55.640 54.000 0.108 0.000 0.860 323 D CB 0.084 40.930 40.800 0.076 0.000 0.931 323 D HN 0.555 nan 8.370 nan 0.000 0.448 324 E N -0.793 119.507 120.200 0.166 0.000 2.444 324 E HA 0.325 4.675 4.350 -0.000 0.000 0.191 324 E C 0.105 176.919 176.600 0.356 0.000 1.041 324 E CA -0.349 56.207 56.400 0.259 0.000 0.883 324 E CB 0.578 30.325 29.700 0.077 0.000 1.024 324 E HN 0.272 nan 8.360 nan 0.000 0.470 325 A N 1.285 124.245 122.820 0.233 0.000 2.346 325 A HA 0.014 4.334 4.320 -0.000 0.000 0.255 325 A C 0.290 177.967 177.584 0.156 0.000 1.113 325 A CA 0.126 52.273 52.037 0.182 0.000 0.798 325 A CB 0.162 19.227 19.000 0.107 0.000 1.073 325 A HN 0.458 nan 8.150 nan 0.000 0.502 326 D N -1.723 118.741 120.400 0.106 0.000 2.751 326 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 326 D C -0.728 175.537 176.300 -0.059 0.000 1.149 326 D CA 1.196 55.208 54.000 0.020 0.000 0.682 326 D CB -1.554 39.212 40.800 -0.057 0.000 1.068 326 D HN 0.363 nan 8.370 nan 0.000 0.429 327 F N -0.176 119.827 119.950 0.089 0.000 2.483 327 F HA 0.593 5.120 4.527 -0.000 0.000 0.329 327 F C 0.347 176.223 175.800 0.128 0.000 1.064 327 F CA -1.095 56.959 58.000 0.091 0.000 0.986 327 F CB 1.552 40.595 39.000 0.072 0.000 1.218 327 F HN -0.070 nan 8.300 nan 0.000 0.484 328 L N 4.672 126.109 121.223 0.357 0.000 2.555 328 L HA 0.500 4.840 4.340 -0.000 0.000 0.264 328 L C -2.199 174.819 176.870 0.247 0.000 0.972 328 L CA -0.660 54.346 54.840 0.277 0.000 0.876 328 L CB 1.250 43.421 42.059 0.187 0.000 1.216 328 L HN 0.431 nan 8.230 nan 0.000 0.415 329 L N 4.629 125.983 121.223 0.219 0.000 2.282 329 L HA 0.879 5.219 4.340 -0.000 0.000 0.288 329 L C 0.270 177.238 176.870 0.163 0.000 1.033 329 L CA -0.186 54.755 54.840 0.168 0.000 0.807 329 L CB 1.431 43.555 42.059 0.109 0.000 1.209 329 L HN 0.753 nan 8.230 nan 0.000 0.423 330 G N 6.156 115.063 108.800 0.179 0.000 3.428 330 G HA2 0.365 4.325 3.960 -0.000 0.000 0.344 330 G HA3 0.365 4.325 3.960 -0.000 0.000 0.344 330 G C -0.101 174.879 174.900 0.134 0.000 1.256 330 G CA -0.579 44.652 45.100 0.218 0.000 1.209 330 G HN 0.432 nan 8.290 nan 0.000 0.470 331 M N 1.789 121.382 119.600 -0.010 0.000 2.228 331 M HA 0.221 4.701 4.480 -0.000 0.000 0.351 331 M C 1.452 177.473 176.300 -0.465 0.000 1.233 331 M CA -0.822 54.399 55.300 -0.132 0.000 1.129 331 M CB 1.290 33.839 32.600 -0.085 0.000 1.604 331 M HN 0.435 nan 8.290 nan 0.000 0.457 332 A N 2.550 125.014 122.820 -0.593 0.000 2.206 332 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 332 A C 0.964 178.295 177.584 -0.421 0.000 1.158 332 A CA 1.078 52.520 52.037 -0.993 0.000 0.761 332 A CB 0.020 18.776 19.000 -0.407 0.000 0.801 332 A HN 0.777 nan 8.150 nan 0.000 0.473 333 T N -1.656 112.750 114.554 -0.245 0.000 2.886 333 T HA 0.432 4.782 4.350 -0.000 0.000 0.330 333 T C -0.349 174.302 174.700 -0.081 0.000 1.488 333 T CA 0.003 62.031 62.100 -0.120 0.000 1.054 333 T CB 0.842 69.653 68.868 -0.094 0.000 1.348 333 T HN 0.800 nan 8.240 nan 0.000 0.489 334 V N 2.587 122.475 119.914 -0.043 0.000 3.441 334 V HA 0.523 4.643 4.120 -0.000 0.000 0.300 334 V C 1.140 177.214 176.094 -0.034 0.000 1.091 334 V CA -0.760 61.522 62.300 -0.029 0.000 1.099 334 V CB 0.233 32.051 31.823 -0.008 0.000 1.138 334 V HN 0.942 nan 8.190 nan 0.000 0.471 335 N N 1.048 119.731 118.700 -0.028 0.000 2.297 335 N HA 0.004 4.744 4.740 -0.000 0.000 0.232 335 N C 0.730 176.223 175.510 -0.029 0.000 1.311 335 N CA 1.032 54.064 53.050 -0.030 0.000 0.897 335 N CB -0.085 38.387 38.487 -0.025 0.000 1.137 335 N HN 1.002 nan 8.380 nan 0.000 0.449 336 N N -1.904 116.777 118.700 -0.032 0.000 2.672 336 N HA -0.220 4.520 4.740 -0.000 0.000 0.247 336 N C -0.736 174.750 175.510 -0.039 0.000 1.137 336 N CA 0.917 53.948 53.050 -0.032 0.000 0.825 336 N CB -1.470 37.003 38.487 -0.022 0.000 1.165 336 N HN 0.321 nan 8.380 nan 0.000 0.578 337 C N -0.615 118.656 119.300 -0.048 0.000 2.595 337 C HA 0.784 5.244 4.460 -0.000 0.000 0.338 337 C C 1.163 176.088 174.990 -0.109 0.000 1.219 337 C CA -1.092 57.889 59.018 -0.062 0.000 1.811 337 C CB 1.308 29.026 27.740 -0.036 0.000 2.313 337 C HN 0.276 nan 8.230 nan 0.000 0.499 338 V N 1.129 120.944 119.914 -0.165 0.000 3.036 338 V HA 0.842 4.962 4.120 -0.000 0.000 0.308 338 V C -0.022 175.851 176.094 -0.368 0.000 1.070 338 V CA -0.061 62.065 62.300 -0.289 0.000 1.056 338 V CB 1.377 32.956 31.823 -0.407 0.000 1.084 338 V HN 1.057 nan 8.190 nan 0.000 0.471 339 S N 1.379 116.814 115.700 -0.443 0.000 2.548 339 S HA 0.746 5.216 4.470 -0.000 0.000 0.286 339 S C -1.250 172.980 174.600 -0.616 0.000 1.098 339 S CA -0.705 57.264 58.200 -0.384 0.000 0.930 339 S CB 1.270 64.370 63.200 -0.168 0.000 1.070 339 S HN 0.697 nan 8.310 nan 0.000 0.480 340 Y N 0.891 120.895 120.300 -0.493 0.000 2.334 340 Y HA 0.641 5.191 4.550 0.000 0.000 0.328 340 Y C 0.795 176.371 175.900 -0.540 0.000 1.130 340 Y CA -0.685 56.956 58.100 -0.765 0.000 1.163 340 Y CB 1.289 38.663 38.460 -1.810 0.000 1.207 340 Y HN 0.721 nan 8.280 nan 0.000 0.471 341 R N 3.113 123.491 120.500 -0.203 0.000 2.473 341 R HA 0.272 4.612 4.340 -0.000 0.000 0.303 341 R C -1.520 174.775 176.300 -0.008 0.000 1.002 341 R CA -0.677 55.382 56.100 -0.068 0.000 0.884 341 R CB 0.607 30.878 30.300 -0.047 0.000 1.173 341 R HN 0.740 nan 8.270 nan 0.000 0.464 342 N N 5.639 124.379 118.700 0.066 0.000 2.420 342 N HA 0.208 4.948 4.740 -0.000 0.000 0.249 342 N C -1.967 173.586 175.510 0.071 0.000 1.033 342 N CA -2.188 50.922 53.050 0.100 0.000 0.944 342 N CB 1.684 40.281 38.487 0.183 0.000 1.113 342 N HN 0.363 nan 8.380 nan 0.000 0.502 343 P HA -0.135 nan 4.420 nan 0.000 0.218 343 P C 0.627 177.951 177.300 0.040 0.000 1.146 343 P CA 1.244 64.366 63.100 0.036 0.000 0.813 343 P CB 0.229 31.946 31.700 0.028 0.000 0.778 344 A N 0.516 123.366 122.820 0.049 0.000 1.872 344 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 344 A C 1.816 179.428 177.584 0.046 0.000 1.187 344 A CA 1.436 53.499 52.037 0.044 0.000 0.614 344 A CB -0.588 18.439 19.000 0.046 0.000 0.826 344 A HN 0.266 nan 8.150 nan 0.000 0.442 345 E N -1.448 118.790 120.200 0.065 0.000 2.562 345 E HA 0.420 4.770 4.350 -0.000 0.000 0.214 345 E C 0.872 177.515 176.600 0.073 0.000 0.979 345 E CA 0.402 56.839 56.400 0.062 0.000 1.002 345 E CB 0.300 30.038 29.700 0.064 0.000 1.048 345 E HN 0.783 nan 8.360 nan 0.000 0.488 346 G N 2.088 110.936 108.800 0.080 0.000 2.418 346 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 346 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 346 G C -0.213 174.757 174.900 0.117 0.000 1.202 346 G CA -0.313 44.835 45.100 0.079 0.000 1.061 346 G HN 0.360 nan 8.290 nan 0.000 0.563 347 T N -2.527 112.103 114.554 0.128 0.000 2.888 347 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 347 T C 0.922 175.810 174.700 0.312 0.000 1.017 347 T CA 0.320 62.521 62.100 0.169 0.000 1.022 347 T CB 1.765 70.706 68.868 0.121 0.000 1.013 347 T HN 0.731 nan 8.240 nan 0.000 0.465 348 W N 0.413 121.792 121.300 0.131 0.000 2.318 348 W HA -0.087 4.573 4.660 -0.000 0.000 0.313 348 W C 2.119 178.733 176.519 0.159 0.000 1.221 348 W CA 0.877 58.298 57.345 0.128 0.000 1.266 348 W CB -1.362 28.193 29.460 0.157 0.000 1.150 348 W HN 0.911 nan 8.180 nan 0.000 0.496 349 Y N 0.553 121.031 120.300 0.297 0.000 2.092 349 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 349 Y C 2.383 178.360 175.900 0.128 0.000 1.126 349 Y CA 1.624 59.834 58.100 0.183 0.000 1.111 349 Y CB -1.052 37.492 38.460 0.141 0.000 0.987 349 Y HN -0.278 nan 8.280 nan 0.000 0.489 350 I N 0.549 121.072 120.570 -0.078 0.000 2.091 350 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 350 I C 2.349 178.403 176.117 -0.106 0.000 1.061 350 I CA 1.554 62.736 61.300 -0.197 0.000 1.317 350 I CB -1.574 36.399 38.000 -0.045 0.000 1.031 350 I HN 0.334 nan 8.210 nan 0.000 0.401 351 Q N 0.244 120.047 119.800 0.006 0.000 2.133 351 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 351 Q C 2.486 178.482 176.000 -0.005 0.000 0.991 351 Q CA 2.172 57.986 55.803 0.018 0.000 0.867 351 Q CB -0.858 27.923 28.738 0.071 0.000 0.911 351 Q HN 0.494 nan 8.270 nan 0.000 0.417 352 S N -0.089 115.616 115.700 0.008 0.000 2.406 352 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 352 S C 1.780 176.357 174.600 -0.038 0.000 1.020 352 S CA 0.766 58.966 58.200 0.000 0.000 0.965 352 S CB -0.110 63.122 63.200 0.053 0.000 0.798 352 S HN 0.311 nan 8.310 nan 0.000 0.488 353 L N 1.733 122.877 121.223 -0.132 0.000 2.027 353 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 353 L C 2.409 179.232 176.870 -0.078 0.000 1.074 353 L CA 1.969 56.712 54.840 -0.160 0.000 0.745 353 L CB -1.454 40.373 42.059 -0.386 0.000 0.898 353 L HN 0.443 nan 8.230 nan 0.000 0.433 354 C N -0.318 118.936 119.300 -0.078 0.000 2.442 354 C HA -0.188 4.272 4.460 -0.000 0.000 0.279 354 C C 2.741 177.719 174.990 -0.020 0.000 1.237 354 C CA 1.067 60.060 59.018 -0.041 0.000 1.722 354 C CB -1.061 26.656 27.740 -0.039 0.000 2.056 354 C HN 0.756 nan 8.230 nan 0.000 0.469 355 Q N 1.335 121.123 119.800 -0.019 0.000 2.082 355 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 355 Q C 2.142 178.141 176.000 -0.002 0.000 1.002 355 Q CA 2.923 58.720 55.803 -0.010 0.000 0.868 355 Q CB -0.203 28.527 28.738 -0.013 0.000 0.931 355 Q HN 0.696 nan 8.270 nan 0.000 0.414 356 S N 0.553 116.253 115.700 0.001 0.000 2.368 356 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 356 S C 1.934 176.548 174.600 0.023 0.000 1.030 356 S CA 1.303 59.511 58.200 0.014 0.000 0.999 356 S CB -0.345 62.868 63.200 0.023 0.000 0.844 356 S HN 0.344 nan 8.310 nan 0.000 0.459 357 L N 1.352 122.591 121.223 0.026 0.000 2.013 357 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 357 L C 2.730 179.626 176.870 0.042 0.000 1.073 357 L CA 1.513 56.384 54.840 0.052 0.000 0.753 357 L CB -0.519 41.573 42.059 0.055 0.000 0.890 357 L HN 0.252 nan 8.230 nan 0.000 0.432 358 R N 0.113 120.625 120.500 0.021 0.000 2.103 358 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 358 R C 2.150 178.461 176.300 0.018 0.000 1.132 358 R CA 1.960 58.068 56.100 0.015 0.000 0.925 358 R CB -0.632 29.671 30.300 0.004 0.000 0.842 358 R HN 0.433 nan 8.270 nan 0.000 0.430 359 E N -0.154 120.055 120.200 0.014 0.000 2.265 359 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 359 E C 2.092 178.703 176.600 0.018 0.000 0.996 359 E CA 0.733 57.141 56.400 0.013 0.000 0.832 359 E CB 0.142 29.848 29.700 0.010 0.000 0.756 359 E HN 0.212 nan 8.360 nan 0.000 0.491 360 R N -0.115 120.400 120.500 0.024 0.000 2.087 360 R HA 0.113 4.453 4.340 -0.000 0.000 0.213 360 R C 1.864 178.181 176.300 0.029 0.000 1.137 360 R CA 0.334 56.449 56.100 0.024 0.000 1.022 360 R CB -0.886 29.428 30.300 0.023 0.000 0.920 360 R HN 0.140 nan 8.270 nan 0.000 0.451 361 C N 3.053 122.384 119.300 0.051 0.000 2.448 361 C HA -0.041 4.419 4.460 -0.000 0.000 0.328 361 C C 1.434 176.455 174.990 0.051 0.000 1.544 361 C CA 0.137 59.199 59.018 0.072 0.000 1.510 361 C CB -2.235 25.588 27.740 0.138 0.000 1.454 361 C HN 0.453 nan 8.230 nan 0.000 0.624 362 R N -0.337 120.172 120.500 0.014 0.000 2.011 362 R HA -0.353 3.987 4.340 -0.000 0.000 0.064 362 R C 1.565 177.867 176.300 0.003 0.000 0.824 362 R CA 2.264 58.369 56.100 0.007 0.000 0.334 362 R CB -1.790 28.513 30.300 0.005 0.000 0.577 362 R HN 0.830 nan 8.270 nan 0.000 0.246 363 G N -0.123 108.678 108.800 0.001 0.000 2.559 363 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.202 363 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.202 363 G C -0.573 174.309 174.900 -0.029 0.000 0.992 363 G CA -0.014 45.080 45.100 -0.010 0.000 0.764 363 G HN 0.309 nan 8.290 nan 0.000 0.525 364 D N 2.082 122.468 120.400 -0.025 0.000 2.586 364 D HA 0.260 4.900 4.640 -0.000 0.000 0.234 364 D C 0.672 176.928 176.300 -0.075 0.000 1.132 364 D CA 0.867 54.843 54.000 -0.039 0.000 0.860 364 D CB 1.114 41.901 40.800 -0.022 0.000 1.159 364 D HN 0.556 nan 8.370 nan 0.000 0.490 365 D N 1.653 121.997 120.400 -0.093 0.000 2.423 365 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 365 D C 1.327 177.534 176.300 -0.155 0.000 1.142 365 D CA -0.491 53.423 54.000 -0.143 0.000 0.884 365 D CB 0.703 41.423 40.800 -0.133 0.000 1.199 365 D HN 0.117 nan 8.370 nan 0.000 0.438 366 I N 2.476 122.911 120.570 -0.225 0.000 2.248 366 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 366 I C 1.759 177.798 176.117 -0.129 0.000 1.107 366 I CA 0.975 62.162 61.300 -0.188 0.000 1.373 366 I CB -0.545 37.301 38.000 -0.256 0.000 1.055 366 I HN 0.577 nan 8.210 nan 0.000 0.418 367 L N 0.340 121.455 121.223 -0.181 0.000 2.046 367 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 367 L C 2.601 179.415 176.870 -0.094 0.000 1.077 367 L CA 1.877 56.605 54.840 -0.186 0.000 0.747 367 L CB -1.688 40.189 42.059 -0.304 0.000 0.896 367 L HN 0.210 nan 8.230 nan 0.000 0.432 368 T N -0.119 114.384 114.554 -0.085 0.000 2.652 368 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 368 T C 1.970 176.664 174.700 -0.010 0.000 1.039 368 T CA 1.803 63.877 62.100 -0.043 0.000 1.153 368 T CB -0.305 68.536 68.868 -0.044 0.000 0.863 368 T HN 0.132 nan 8.240 nan 0.000 0.428 369 I N 0.917 121.480 120.570 -0.013 0.000 2.163 369 I HA -0.134 4.036 4.170 -0.000 0.000 0.243 369 I C 2.356 178.501 176.117 0.046 0.000 1.085 369 I CA 1.210 62.522 61.300 0.019 0.000 1.347 369 I CB -0.565 37.447 38.000 0.019 0.000 1.044 369 I HN 0.174 nan 8.210 nan 0.000 0.408 370 L N -0.200 121.048 121.223 0.042 0.000 2.127 370 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 370 L C 2.470 179.402 176.870 0.103 0.000 1.089 370 L CA 1.544 56.438 54.840 0.089 0.000 0.757 370 L CB -0.779 41.328 42.059 0.080 0.000 0.899 370 L HN 0.359 nan 8.230 nan 0.000 0.434 371 T N -1.227 113.367 114.554 0.067 0.000 2.737 371 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 371 T C 1.718 176.486 174.700 0.113 0.000 1.038 371 T CA 1.513 63.657 62.100 0.074 0.000 1.144 371 T CB -0.088 68.800 68.868 0.034 0.000 0.866 371 T HN 0.419 nan 8.240 nan 0.000 0.434 372 E N 0.797 121.062 120.200 0.109 0.000 2.118 372 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 372 E C 2.110 178.814 176.600 0.172 0.000 0.992 372 E CA 1.025 57.522 56.400 0.161 0.000 0.804 372 E CB -0.181 29.587 29.700 0.115 0.000 0.741 372 E HN 0.257 nan 8.360 nan 0.000 0.458 373 V N 1.730 121.728 119.914 0.140 0.000 2.407 373 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 373 V C 2.130 178.340 176.094 0.192 0.000 1.055 373 V CA 1.901 64.294 62.300 0.155 0.000 1.049 373 V CB -0.746 31.187 31.823 0.184 0.000 0.662 373 V HN 0.342 nan 8.190 nan 0.000 0.455 374 N N -0.749 118.068 118.700 0.194 0.000 2.120 374 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 374 N C 1.690 177.330 175.510 0.217 0.000 1.024 374 N CA 1.475 54.635 53.050 0.184 0.000 0.852 374 N CB -0.438 38.138 38.487 0.148 0.000 1.003 374 N HN 0.580 nan 8.380 nan 0.000 0.424 375 Y N 2.539 122.871 120.300 0.052 0.000 2.062 375 Y HA -0.167 4.383 4.550 -0.000 0.000 0.272 375 Y C 2.082 177.991 175.900 0.016 0.000 1.117 375 Y CA 1.477 59.594 58.100 0.029 0.000 1.095 375 Y CB -0.770 37.701 38.460 0.018 0.000 0.985 375 Y HN 0.028 nan 8.280 nan 0.000 0.479 376 E N -0.106 120.005 120.200 -0.148 0.000 2.108 376 E HA -0.211 4.139 4.350 -0.000 0.000 0.203 376 E C 2.390 178.879 176.600 -0.185 0.000 1.022 376 E CA 1.943 58.179 56.400 -0.273 0.000 0.823 376 E CB -1.141 28.474 29.700 -0.141 0.000 0.744 376 E HN 0.439 nan 8.360 nan 0.000 0.456 377 V N 1.434 121.331 119.914 -0.029 0.000 2.594 377 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 377 V C 2.354 178.451 176.094 0.005 0.000 1.069 377 V CA 1.672 63.987 62.300 0.026 0.000 1.082 377 V CB -0.488 31.460 31.823 0.208 0.000 0.680 377 V HN 0.162 nan 8.190 nan 0.000 0.469 378 S N -0.127 115.589 115.700 0.026 0.000 2.423 378 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 378 S C 1.036 175.616 174.600 -0.033 0.000 1.014 378 S CA 0.529 58.760 58.200 0.052 0.000 0.965 378 S CB -0.280 63.001 63.200 0.134 0.000 0.785 378 S HN 0.622 nan 8.310 nan 0.000 0.495 382 M N 1.785 121.418 119.600 0.054 0.000 2.351 382 M HA -0.175 4.305 4.480 -0.000 0.000 0.181 382 M C 0.199 176.542 176.300 0.073 0.000 0.852 382 M CA 0.193 55.523 55.300 0.050 0.000 0.520 382 M CB -1.166 31.457 32.600 0.039 0.000 1.076 382 M HN 0.452 nan 8.290 nan 0.000 0.881 383 G N 1.203 110.061 108.800 0.097 0.000 2.600 383 G HA2 0.832 4.792 3.960 -0.000 0.000 0.303 383 G HA3 0.832 4.792 3.960 -0.000 0.000 0.303 383 G C -0.601 174.406 174.900 0.177 0.000 1.253 383 G CA -0.896 44.298 45.100 0.156 0.000 0.974 383 G HN 0.365 nan 8.290 nan 0.000 0.483 384 K N -0.969 119.580 120.400 0.248 0.000 2.399 384 K HA 0.530 4.850 4.320 -0.000 0.000 0.260 384 K C -1.216 175.641 176.600 0.428 0.000 1.049 384 K CA -0.772 55.696 56.287 0.302 0.000 0.890 384 K CB 2.550 35.158 32.500 0.181 0.000 1.430 384 K HN 0.600 nan 8.250 nan 0.000 0.459 385 Q N 1.286 121.348 119.800 0.437 0.000 2.271 385 Q HA 0.442 4.782 4.340 -0.000 0.000 0.268 385 Q C -1.832 174.316 176.000 0.248 0.000 1.021 385 Q CA -0.614 55.414 55.803 0.375 0.000 0.802 385 Q CB 1.777 30.853 28.738 0.562 0.000 1.282 385 Q HN 0.479 nan 8.270 nan 0.000 0.431 386 M N 6.016 125.702 119.600 0.142 0.000 2.023 386 M HA 0.515 4.995 4.480 -0.000 0.000 0.325 386 M C -2.603 173.716 176.300 0.032 0.000 0.963 386 M CA -1.951 53.406 55.300 0.095 0.000 0.928 386 M CB 1.530 34.174 32.600 0.074 0.000 1.429 386 M HN 0.403 nan 8.290 nan 0.000 0.404 387 P HA 0.101 nan 4.420 nan 0.000 0.271 387 P C -1.646 175.625 177.300 -0.049 0.000 1.233 387 P CA -0.146 62.885 63.100 -0.115 0.000 0.789 387 P CB 0.400 32.047 31.700 -0.088 0.000 0.951 388 Q N 1.115 120.868 119.800 -0.078 0.000 3.025 388 Q HA 0.305 4.645 4.340 -0.000 0.000 0.216 388 Q C -2.860 173.157 176.000 0.028 0.000 0.828 388 Q CA -1.752 54.048 55.803 -0.004 0.000 0.806 388 Q CB 1.041 29.774 28.738 -0.009 0.000 1.423 388 Q HN 0.205 nan 8.270 nan 0.000 0.455 389 P HA 0.286 nan 4.420 nan 0.000 0.275 389 P C -0.843 176.559 177.300 0.171 0.000 1.228 389 P CA 0.111 63.299 63.100 0.147 0.000 0.786 389 P CB 1.400 33.208 31.700 0.180 0.000 0.927 393 T N 2.319 117.057 114.554 0.307 0.000 3.058 393 T HA 0.344 4.694 4.350 -0.000 0.000 0.278 393 T C 0.441 175.305 174.700 0.274 0.000 0.974 393 T CA -0.205 62.017 62.100 0.204 0.000 0.893 393 T CB -0.158 68.834 68.868 0.206 0.000 1.138 393 T HN 0.483 nan 8.240 nan 0.000 0.529 394 L N 1.359 122.802 121.223 0.367 0.000 2.517 394 L HA 0.100 4.440 4.340 -0.000 0.000 0.294 394 L C 1.413 178.394 176.870 0.185 0.000 1.264 394 L CA 0.702 55.668 54.840 0.211 0.000 0.839 394 L CB 0.290 42.419 42.059 0.117 0.000 1.098 394 L HN 0.110 nan 8.230 nan 0.000 0.525 395 R N 0.368 120.927 120.500 0.098 0.000 2.531 395 R HA 0.288 4.628 4.340 -0.000 0.000 0.316 395 R C -0.387 175.938 176.300 0.043 0.000 0.955 395 R CA -0.114 56.033 56.100 0.079 0.000 1.120 395 R CB 0.794 31.131 30.300 0.061 0.000 1.361 395 R HN 0.531 nan 8.270 nan 0.000 0.534 396 K N 0.373 120.784 120.400 0.018 0.000 2.512 396 K HA 0.339 4.659 4.320 -0.000 0.000 0.263 396 K C -0.970 175.601 176.600 -0.048 0.000 0.966 396 K CA -0.888 55.392 56.287 -0.012 0.000 0.851 396 K CB 2.617 35.107 32.500 -0.017 0.000 1.395 396 K HN -0.199 nan 8.250 nan 0.000 0.440 397 K N 1.352 121.714 120.400 -0.064 0.000 2.414 397 K HA 0.099 4.419 4.320 -0.000 0.000 0.272 397 K C -0.680 175.840 176.600 -0.134 0.000 0.993 397 K CA -0.123 56.101 56.287 -0.105 0.000 0.964 397 K CB 0.385 32.829 32.500 -0.092 0.000 0.925 397 K HN 0.278 nan 8.250 nan 0.000 0.487 398 L N 4.992 126.097 121.223 -0.197 0.000 2.318 398 L HA 0.340 4.680 4.340 -0.000 0.000 0.277 398 L C -1.050 175.568 176.870 -0.419 0.000 1.008 398 L CA -0.423 54.249 54.840 -0.280 0.000 0.846 398 L CB 1.385 43.267 42.059 -0.295 0.000 1.220 398 L HN 0.335 nan 8.230 nan 0.000 0.423 399 V N 5.593 125.286 119.914 -0.368 0.000 2.919 399 V HA 0.591 4.711 4.120 -0.000 0.000 0.316 399 V C -1.064 174.828 176.094 -0.336 0.000 1.077 399 V CA -0.505 61.580 62.300 -0.358 0.000 0.977 399 V CB 2.224 33.953 31.823 -0.156 0.000 1.039 399 V HN 0.597 nan 8.190 nan 0.000 0.441 400 F N 5.193 125.133 119.950 -0.016 0.000 2.363 400 F HA 0.492 5.019 4.527 -0.000 0.000 0.366 400 F C -1.619 174.174 175.800 -0.012 0.000 1.083 400 F CA -1.731 56.261 58.000 -0.014 0.000 1.176 400 F CB 1.059 40.051 39.000 -0.013 0.000 1.432 400 F HN 0.485 nan 8.300 nan 0.000 0.482 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.152 63.100 0.087 0.000 0.800 401 P CB 0.000 31.734 31.700 0.057 0.000 0.726