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 2w7v_1_A DATA FIRST_RESID 322 DATA SEQUENCE STDVAXLSWL AALPATLGQV KDLEITSFKY DGQRGEVRIH ARSSDFQPFE DATA SEQUENCE QARVKLAEKF NVEQGQLNRS XNVVXGSFVL KRQ 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 322 S HA 0.000 nan 4.470 nan 0.000 0.327 322 S C 0.000 174.616 174.600 0.027 0.000 1.055 322 S CA 0.000 58.213 58.200 0.022 0.000 1.107 322 S CB 0.000 63.215 63.200 0.025 0.000 0.593 323 T N 1.891 116.473 114.554 0.045 0.000 3.105 323 T HA 0.459 4.812 4.350 0.004 0.000 0.321 323 T C -2.699 172.065 174.700 0.107 0.000 1.135 323 T CA -0.268 61.875 62.100 0.072 0.000 1.053 323 T CB 1.924 70.844 68.868 0.086 0.000 1.133 323 T HN 0.320 nan 8.240 nan 0.000 0.463 324 D N 4.854 125.347 120.400 0.155 0.000 2.479 324 D HA 0.225 4.867 4.640 0.004 0.000 0.218 324 D C 1.322 177.779 176.300 0.260 0.000 1.131 324 D CA -0.223 53.891 54.000 0.190 0.000 0.916 324 D CB 1.007 41.916 40.800 0.181 0.000 1.022 324 D HN 0.344 nan 8.370 nan 0.000 0.515 325 V N 3.069 123.084 119.914 0.168 0.000 2.515 325 V HA -0.110 4.012 4.120 0.004 0.000 0.250 325 V C 1.617 177.786 176.094 0.124 0.000 1.058 325 V CA 1.476 63.850 62.300 0.124 0.000 1.064 325 V CB -0.553 31.321 31.823 0.086 0.000 0.675 325 V HN 0.630 nan 8.190 nan 0.000 0.461 329 S N -0.644 115.056 115.700 0.000 0.000 2.356 329 S HA -0.174 4.299 4.470 0.004 0.000 0.223 329 S C 1.331 175.884 174.600 -0.078 0.000 1.032 329 S CA 2.210 60.391 58.200 -0.031 0.000 1.005 329 S CB -0.441 62.769 63.200 0.016 0.000 0.867 329 S HN 0.554 nan 8.310 nan 0.000 0.449 330 W N 1.924 123.246 121.300 0.038 0.000 2.584 330 W HA 0.237 4.899 4.660 0.004 0.000 0.264 330 W C 1.986 178.596 176.519 0.151 0.000 1.264 330 W CA -0.034 57.368 57.345 0.097 0.000 1.306 330 W CB -0.446 29.088 29.460 0.124 0.000 1.110 330 W HN 0.242 nan 8.180 nan 0.000 0.606 331 L N 0.939 122.304 121.223 0.238 0.000 2.197 331 L HA -0.272 4.071 4.340 0.004 0.000 0.215 331 L C 2.259 179.107 176.870 -0.037 0.000 1.095 331 L CA 1.990 56.855 54.840 0.042 0.000 0.764 331 L CB -0.499 41.525 42.059 -0.059 0.000 0.897 331 L HN -0.010 nan 8.230 nan 0.000 0.436 332 A N -0.175 122.606 122.820 -0.064 0.000 2.076 332 A HA -0.104 4.219 4.320 0.004 0.000 0.220 332 A C 2.323 179.847 177.584 -0.100 0.000 1.160 332 A CA 1.517 53.495 52.037 -0.099 0.000 0.653 332 A CB -0.787 18.122 19.000 -0.152 0.000 0.801 332 A HN 0.636 nan 8.150 nan 0.000 0.455 333 A N -0.919 121.853 122.820 -0.080 0.000 2.208 333 A HA 0.323 4.645 4.320 0.004 0.000 0.209 333 A C 1.919 179.527 177.584 0.040 0.000 1.161 333 A CA 0.553 52.574 52.037 -0.027 0.000 0.782 333 A CB -0.342 18.666 19.000 0.013 0.000 0.816 333 A HN 0.458 nan 8.150 nan 0.000 0.477 334 L N -0.572 120.650 121.223 -0.002 0.000 2.095 334 L HA -0.045 4.297 4.340 0.004 0.000 0.204 334 L C -0.564 176.250 176.870 -0.093 0.000 1.080 334 L CA 0.969 55.765 54.840 -0.075 0.000 0.759 334 L CB -1.198 40.706 42.059 -0.258 0.000 0.914 334 L HN 0.198 nan 8.230 nan 0.000 0.439 335 P HA -0.167 nan 4.420 nan 0.000 0.215 335 P C 1.485 178.773 177.300 -0.020 0.000 1.157 335 P CA 1.733 64.814 63.100 -0.031 0.000 0.868 335 P CB 0.027 31.730 31.700 0.006 0.000 0.788 336 A N -1.065 121.743 122.820 -0.020 0.000 1.933 336 A HA -0.162 4.161 4.320 0.004 0.000 0.218 336 A C 2.188 179.767 177.584 -0.010 0.000 1.175 336 A CA 2.316 54.344 52.037 -0.015 0.000 0.628 336 A CB -1.834 17.154 19.000 -0.020 0.000 0.814 336 A HN 0.162 nan 8.150 nan 0.000 0.444 337 T N 0.514 115.066 114.554 -0.002 0.000 2.737 337 T HA -0.049 4.304 4.350 0.004 0.000 0.265 337 T C 1.795 176.481 174.700 -0.024 0.000 1.038 337 T CA 1.475 63.577 62.100 0.003 0.000 1.144 337 T CB -0.387 68.507 68.868 0.043 0.000 0.866 337 T HN 0.362 nan 8.240 nan 0.000 0.434 338 L N 0.911 122.108 121.223 -0.042 0.000 2.141 338 L HA 0.058 4.401 4.340 0.004 0.000 0.209 338 L C 2.967 179.814 176.870 -0.038 0.000 1.094 338 L CA 1.051 55.857 54.840 -0.055 0.000 0.763 338 L CB -0.920 41.104 42.059 -0.058 0.000 0.908 338 L HN 0.345 nan 8.230 nan 0.000 0.437 339 G N -0.500 108.285 108.800 -0.025 0.000 2.462 339 G HA2 -0.256 3.707 3.960 0.004 0.000 0.220 339 G HA3 -0.256 3.707 3.960 0.004 0.000 0.220 339 G C 1.480 176.368 174.900 -0.021 0.000 1.121 339 G CA 0.359 45.448 45.100 -0.018 0.000 0.758 339 G HN 0.450 nan 8.290 nan 0.000 0.559 340 Q N -0.461 119.326 119.800 -0.022 0.000 2.364 340 Q HA 0.066 4.409 4.340 0.004 0.000 0.207 340 Q C 0.364 176.347 176.000 -0.029 0.000 0.970 340 Q CA 0.103 55.893 55.803 -0.021 0.000 0.888 340 Q CB 0.229 28.957 28.738 -0.017 0.000 0.951 340 Q HN 0.324 nan 8.270 nan 0.000 0.469 341 V N 2.810 122.700 119.914 -0.040 0.000 2.368 341 V HA 0.074 4.196 4.120 0.004 0.000 0.266 341 V C 0.091 176.153 176.094 -0.053 0.000 1.045 341 V CA -0.370 61.899 62.300 -0.052 0.000 0.899 341 V CB 0.795 32.574 31.823 -0.074 0.000 1.006 341 V HN 0.145 nan 8.190 nan 0.000 0.470 342 K N 3.607 123.978 120.400 -0.047 0.000 2.485 342 K HA 0.055 4.378 4.320 0.004 0.000 0.277 342 K C 0.651 177.218 176.600 -0.056 0.000 0.990 342 K CA 0.276 56.537 56.287 -0.043 0.000 0.994 342 K CB 0.087 32.566 32.500 -0.036 0.000 0.906 342 K HN 0.753 nan 8.250 nan 0.000 0.488 343 D N 1.167 121.540 120.400 -0.046 0.000 2.907 343 D HA -0.177 4.466 4.640 0.004 0.000 0.226 343 D C -1.541 174.712 176.300 -0.079 0.000 1.141 343 D CA 0.589 54.562 54.000 -0.045 0.000 0.779 343 D CB -0.780 39.996 40.800 -0.040 0.000 1.095 343 D HN 0.261 nan 8.370 nan 0.000 0.430 344 L N 1.169 122.337 121.223 -0.091 0.000 2.377 344 L HA 0.500 4.842 4.340 0.004 0.000 0.270 344 L C -0.436 176.394 176.870 -0.066 0.000 0.991 344 L CA -0.492 54.265 54.840 -0.139 0.000 0.851 344 L CB 1.640 43.587 42.059 -0.186 0.000 1.218 344 L HN 0.079 nan 8.230 nan 0.000 0.420 345 E N 4.605 124.785 120.200 -0.034 0.000 2.134 345 E HA 0.368 4.721 4.350 0.004 0.000 0.278 345 E C -0.781 175.849 176.600 0.050 0.000 0.959 345 E CA -0.763 55.647 56.400 0.015 0.000 0.783 345 E CB 0.923 30.642 29.700 0.031 0.000 1.095 345 E HN 0.435 nan 8.360 nan 0.000 0.399 346 I N 5.163 125.775 120.570 0.070 0.000 2.363 346 I HA -0.005 4.168 4.170 0.004 0.000 0.292 346 I C 1.610 177.800 176.117 0.120 0.000 1.075 346 I CA 0.234 61.608 61.300 0.123 0.000 1.333 346 I CB 0.072 38.163 38.000 0.153 0.000 1.415 346 I HN 0.656 nan 8.210 nan 0.000 0.502 347 T N 1.349 115.985 114.554 0.135 0.000 3.009 347 T HA 0.085 4.438 4.350 0.004 0.000 0.258 347 T C 0.729 175.477 174.700 0.080 0.000 1.063 347 T CA 0.467 62.632 62.100 0.107 0.000 1.139 347 T CB 0.170 69.113 68.868 0.125 0.000 0.890 347 T HN 0.620 nan 8.240 nan 0.000 0.471 348 S N 0.324 116.082 115.700 0.095 0.000 2.588 348 S HA 0.674 5.147 4.470 0.004 0.000 0.269 348 S C -1.475 173.172 174.600 0.079 0.000 1.157 348 S CA -1.290 56.909 58.200 -0.002 0.000 0.824 348 S CB 1.466 64.610 63.200 -0.093 0.000 1.126 348 S HN 0.844 nan 8.310 nan 0.000 0.464 349 F N -0.374 119.536 119.950 -0.066 0.000 2.650 349 F HA 0.826 5.355 4.527 0.004 0.000 0.310 349 F C -1.337 174.440 175.800 -0.039 0.000 1.112 349 F CA -0.854 57.109 58.000 -0.062 0.000 0.986 349 F CB 1.559 40.552 39.000 -0.011 0.000 1.285 349 F HN 0.848 nan 8.300 nan 0.000 0.440 350 K N 3.566 124.121 120.400 0.257 0.000 2.426 350 K HA 0.393 4.716 4.320 0.004 0.000 0.254 350 K C -2.156 174.614 176.600 0.284 0.000 0.936 350 K CA -0.842 55.541 56.287 0.160 0.000 0.801 350 K CB 1.590 34.106 32.500 0.026 0.000 1.139 350 K HN 0.791 nan 8.250 nan 0.000 0.424 351 Y N 3.126 123.532 120.300 0.176 0.000 2.313 351 Y HA 0.300 4.853 4.550 0.004 0.000 0.332 351 Y C -0.882 175.059 175.900 0.069 0.000 1.071 351 Y CA -0.369 57.806 58.100 0.124 0.000 1.169 351 Y CB 1.157 39.704 38.460 0.145 0.000 1.192 351 Y HN 0.605 nan 8.280 nan 0.000 0.487 352 D N 4.141 124.198 120.400 -0.572 0.000 2.453 352 D HA 0.256 4.899 4.640 0.004 0.000 0.238 352 D C 0.851 176.645 176.300 -0.843 0.000 1.088 352 D CA -0.154 53.535 54.000 -0.519 0.000 0.854 352 D CB 1.184 41.850 40.800 -0.223 0.000 1.076 352 D HN 0.855 nan 8.370 nan 0.000 0.533 353 G N 2.573 110.853 108.800 -0.868 0.000 2.471 353 G HA2 -0.231 3.731 3.960 0.004 0.000 0.219 353 G HA3 -0.231 3.731 3.960 0.004 0.000 0.219 353 G C 1.088 175.882 174.900 -0.177 0.000 1.125 353 G CA 0.572 45.365 45.100 -0.512 0.000 0.775 353 G HN 0.523 nan 8.290 nan 0.000 0.548 354 Q N 0.067 119.775 119.800 -0.153 0.000 2.096 354 Q HA 0.051 4.394 4.340 0.004 0.000 0.197 354 Q C 2.491 178.454 176.000 -0.062 0.000 0.964 354 Q CA 0.553 56.315 55.803 -0.070 0.000 0.838 354 Q CB -0.111 28.595 28.738 -0.053 0.000 0.906 354 Q HN 0.385 nan 8.270 nan 0.000 0.444 355 R N 0.106 120.549 120.500 -0.094 0.000 2.240 355 R HA 0.058 4.400 4.340 0.004 0.000 0.203 355 R C 0.933 177.202 176.300 -0.050 0.000 1.011 355 R CA 0.526 56.590 56.100 -0.061 0.000 1.007 355 R CB 0.090 30.355 30.300 -0.059 0.000 0.911 355 R HN 0.399 nan 8.270 nan 0.000 0.468 356 G N 2.264 111.008 108.800 -0.093 0.000 2.305 356 G HA2 -0.300 3.663 3.960 0.004 0.000 0.287 356 G HA3 -0.300 3.663 3.960 0.004 0.000 0.287 356 G C -0.451 174.469 174.900 0.033 0.000 1.036 356 G CA 0.529 45.626 45.100 -0.003 0.000 0.887 356 G HN 0.397 nan 8.290 nan 0.000 0.505 357 E N -1.518 118.657 120.200 -0.042 0.000 2.263 357 E HA 0.655 5.008 4.350 0.004 0.000 0.264 357 E C -0.451 176.172 176.600 0.040 0.000 0.923 357 E CA -1.094 55.313 56.400 0.012 0.000 0.802 357 E CB 2.639 32.337 29.700 -0.003 0.000 1.228 357 E HN 0.101 nan 8.360 nan 0.000 0.417 358 V N 1.842 121.788 119.914 0.053 0.000 2.487 358 V HA 0.418 4.541 4.120 0.004 0.000 0.298 358 V C -0.350 175.777 176.094 0.054 0.000 1.028 358 V CA -0.752 61.593 62.300 0.074 0.000 0.860 358 V CB 1.603 33.416 31.823 -0.016 0.000 0.991 358 V HN 0.541 nan 8.190 nan 0.000 0.427 359 R N 4.384 124.943 120.500 0.099 0.000 2.387 359 R HA 0.747 5.089 4.340 0.004 0.000 0.314 359 R C -1.427 174.954 176.300 0.135 0.000 0.958 359 R CA -0.532 55.636 56.100 0.112 0.000 0.846 359 R CB 1.226 31.577 30.300 0.086 0.000 1.147 359 R HN 0.725 nan 8.270 nan 0.000 0.447 360 I N 3.988 124.680 120.570 0.204 0.000 2.436 360 I HA 0.302 4.474 4.170 0.004 0.000 0.289 360 I C -0.410 175.928 176.117 0.367 0.000 1.010 360 I CA -0.711 60.742 61.300 0.254 0.000 1.098 360 I CB 1.906 40.072 38.000 0.275 0.000 1.266 360 I HN 0.623 nan 8.210 nan 0.000 0.434 361 H N 4.589 123.771 119.070 0.187 0.000 2.463 361 H HA 0.833 5.391 4.556 0.004 0.000 0.332 361 H C -0.357 175.078 175.328 0.178 0.000 1.127 361 H CA -0.959 55.179 56.048 0.149 0.000 1.238 361 H CB 1.983 31.805 29.762 0.100 0.000 1.478 361 H HN 0.711 nan 8.280 nan 0.000 0.499 362 A N 2.543 125.563 122.820 0.334 0.000 2.593 362 A HA 0.718 5.041 4.320 0.004 0.000 0.290 362 A C -1.056 176.717 177.584 0.315 0.000 1.126 362 A CA -1.026 51.162 52.037 0.252 0.000 0.695 362 A CB 2.034 21.129 19.000 0.158 0.000 1.290 362 A HN 0.883 nan 8.150 nan 0.000 0.414 363 R N -0.393 120.230 120.500 0.205 0.000 2.774 363 R HA 0.887 5.229 4.340 0.004 0.000 0.272 363 R C -0.744 175.635 176.300 0.133 0.000 1.000 363 R CA -0.354 55.902 56.100 0.261 0.000 0.906 363 R CB 1.755 32.154 30.300 0.166 0.000 1.227 363 R HN 0.888 nan 8.270 nan 0.000 0.468 364 S N -0.598 115.232 115.700 0.215 0.000 2.705 364 S HA 0.275 4.748 4.470 0.004 0.000 0.280 364 S C 0.196 174.876 174.600 0.133 0.000 1.174 364 S CA -0.163 58.110 58.200 0.121 0.000 0.823 364 S CB 1.638 64.901 63.200 0.104 0.000 1.162 364 S HN 0.772 nan 8.310 nan 0.000 0.487 365 S N 0.565 116.314 115.700 0.082 0.000 2.558 365 S HA 0.263 4.736 4.470 0.004 0.000 0.217 365 S C 0.162 174.814 174.600 0.086 0.000 0.975 365 S CA 0.544 58.786 58.200 0.070 0.000 0.912 365 S CB -0.366 62.857 63.200 0.038 0.000 0.776 365 S HN 0.682 nan 8.310 nan 0.000 0.526 366 D N -0.612 119.855 120.400 0.112 0.000 2.665 366 D HA 0.396 5.039 4.640 0.004 0.000 0.287 366 D C 0.304 176.733 176.300 0.215 0.000 1.266 366 D CA -0.773 53.295 54.000 0.113 0.000 0.830 366 D CB 0.392 41.174 40.800 -0.030 0.000 1.356 366 D HN 0.013 nan 8.370 nan 0.000 0.437 367 F N 0.251 120.301 119.950 0.167 0.000 2.456 367 F HA 0.175 4.705 4.527 0.004 0.000 0.298 367 F C 1.917 177.879 175.800 0.270 0.000 1.104 367 F CA 0.621 58.752 58.000 0.218 0.000 1.435 367 F CB -0.355 38.695 39.000 0.084 0.000 1.078 367 F HN 0.342 nan 8.300 nan 0.000 0.546 368 Q N 1.340 120.754 119.800 -0.644 0.000 2.084 368 Q HA -0.072 4.270 4.340 0.004 0.000 0.202 368 Q C -0.586 175.355 176.000 -0.099 0.000 0.978 368 Q CA 1.880 57.373 55.803 -0.516 0.000 0.844 368 Q CB -1.143 27.229 28.738 -0.611 0.000 0.898 368 Q HN 0.291 nan 8.270 nan 0.000 0.426 369 P HA -0.166 nan 4.420 nan 0.000 0.218 369 P C 0.326 177.589 177.300 -0.061 0.000 1.148 369 P CA 1.191 64.239 63.100 -0.087 0.000 0.822 369 P CB -0.065 31.537 31.700 -0.164 0.000 0.784 370 F N -0.044 119.988 119.950 0.136 0.000 2.134 370 F HA -0.139 4.390 4.527 0.003 0.000 0.299 370 F C 2.347 178.314 175.800 0.278 0.000 1.097 370 F CA 1.226 59.389 58.000 0.271 0.000 1.264 370 F CB -0.848 38.274 39.000 0.203 0.000 1.001 370 F HN -0.088 nan 8.300 nan 0.000 0.479 371 E N 0.357 120.775 120.200 0.363 0.000 2.051 371 E HA -0.225 4.128 4.350 0.004 0.000 0.192 371 E C 2.152 178.844 176.600 0.154 0.000 0.991 371 E CA 1.310 57.865 56.400 0.259 0.000 0.799 371 E CB -0.551 29.290 29.700 0.234 0.000 0.748 371 E HN 0.582 nan 8.360 nan 0.000 0.449 372 Q N 0.170 120.025 119.800 0.092 0.000 2.079 372 Q HA -0.075 4.268 4.340 0.004 0.000 0.200 372 Q C 2.195 178.198 176.000 0.006 0.000 0.974 372 Q CA 1.345 57.167 55.803 0.032 0.000 0.840 372 Q CB -0.169 28.566 28.738 -0.005 0.000 0.898 372 Q HN 0.208 nan 8.270 nan 0.000 0.430 373 A N 1.443 124.263 122.820 0.000 0.000 1.873 373 A HA -0.195 4.127 4.320 0.004 0.000 0.215 373 A C 2.087 179.549 177.584 -0.203 0.000 1.186 373 A CA 1.305 53.275 52.037 -0.112 0.000 0.616 373 A CB -0.531 18.392 19.000 -0.128 0.000 0.823 373 A HN 0.194 nan 8.150 nan 0.000 0.442 374 R N -0.273 120.189 120.500 -0.063 0.000 2.083 374 R HA -0.131 4.211 4.340 0.004 0.000 0.237 374 R C 1.994 178.285 176.300 -0.015 0.000 1.137 374 R CA 1.990 58.069 56.100 -0.036 0.000 0.951 374 R CB -0.484 29.960 30.300 0.240 0.000 0.851 374 R HN 0.333 nan 8.270 nan 0.000 0.434 375 V N 1.466 121.395 119.914 0.024 0.000 2.343 375 V HA -0.242 3.881 4.120 0.004 0.000 0.247 375 V C 2.296 178.389 176.094 -0.002 0.000 1.051 375 V CA 1.883 64.196 62.300 0.022 0.000 1.036 375 V CB -0.374 31.468 31.823 0.033 0.000 0.654 375 V HN 0.384 nan 8.190 nan 0.000 0.451 376 K N -0.178 120.211 120.400 -0.019 0.000 2.026 376 K HA -0.095 4.227 4.320 0.004 0.000 0.208 376 K C 2.109 178.709 176.600 -0.001 0.000 1.048 376 K CA 1.314 57.591 56.287 -0.016 0.000 0.929 376 K CB -0.337 32.147 32.500 -0.026 0.000 0.713 376 K HN 0.356 nan 8.250 nan 0.000 0.439 377 L N 0.640 121.844 121.223 -0.031 0.000 2.083 377 L HA -0.157 4.186 4.340 0.004 0.000 0.209 377 L C 2.524 179.462 176.870 0.115 0.000 1.083 377 L CA 0.960 55.835 54.840 0.059 0.000 0.752 377 L CB -0.586 41.393 42.059 -0.134 0.000 0.899 377 L HN 0.191 nan 8.230 nan 0.000 0.433 378 A N -0.180 122.661 122.820 0.035 0.000 2.070 378 A HA -0.183 4.140 4.320 0.004 0.000 0.220 378 A C 2.116 179.691 177.584 -0.016 0.000 1.159 378 A CA 1.256 53.311 52.037 0.030 0.000 0.656 378 A CB -0.356 18.659 19.000 0.025 0.000 0.800 378 A HN 0.480 nan 8.150 nan 0.000 0.453 379 E N -0.459 119.720 120.200 -0.035 0.000 2.153 379 E HA -0.135 4.218 4.350 0.004 0.000 0.194 379 E C 1.122 177.614 176.600 -0.180 0.000 0.988 379 E CA 1.040 57.391 56.400 -0.081 0.000 0.811 379 E CB 0.015 29.679 29.700 -0.060 0.000 0.746 379 E HN 0.383 nan 8.360 nan 0.000 0.466 380 K N -0.696 119.536 120.400 -0.280 0.000 2.481 380 K HA 0.206 4.528 4.320 0.004 0.000 0.210 380 K C -0.433 175.663 176.600 -0.839 0.000 1.161 380 K CA 0.076 55.989 56.287 -0.623 0.000 1.023 380 K CB 0.990 32.983 32.500 -0.846 0.000 0.971 380 K HN -0.055 nan 8.250 nan 0.000 0.577 381 F N 0.715 120.585 119.950 -0.133 0.000 2.577 381 F HA 0.320 4.849 4.527 0.004 0.000 0.318 381 F C 0.548 176.311 175.800 -0.061 0.000 1.065 381 F CA -1.491 56.452 58.000 -0.095 0.000 0.929 381 F CB 0.821 39.783 39.000 -0.064 0.000 1.237 381 F HN -0.226 nan 8.300 nan 0.000 0.468 382 N N 1.677 120.477 118.700 0.166 0.000 2.416 382 N HA 0.235 4.978 4.740 0.004 0.000 0.265 382 N C -1.332 174.253 175.510 0.124 0.000 1.195 382 N CA 0.218 53.332 53.050 0.107 0.000 0.943 382 N CB 0.484 39.017 38.487 0.077 0.000 1.115 382 N HN 0.355 nan 8.380 nan 0.000 0.481 383 V N 3.568 123.548 119.914 0.109 0.000 2.459 383 V HA 0.389 4.512 4.120 0.004 0.000 0.295 383 V C 0.019 176.195 176.094 0.138 0.000 1.029 383 V CA -0.813 61.559 62.300 0.119 0.000 0.874 383 V CB 1.593 33.474 31.823 0.096 0.000 0.985 383 V HN 0.527 nan 8.190 nan 0.000 0.438 384 E N 3.073 123.372 120.200 0.166 0.000 2.176 384 E HA 0.411 4.764 4.350 0.004 0.000 0.267 384 E C -0.882 175.849 176.600 0.219 0.000 0.893 384 E CA -0.583 55.909 56.400 0.153 0.000 0.761 384 E CB 2.540 32.299 29.700 0.098 0.000 1.133 384 E HN 0.678 nan 8.360 nan 0.000 0.409 385 Q N 1.759 121.674 119.800 0.192 0.000 2.288 385 Q HA 0.370 4.713 4.340 0.004 0.000 0.254 385 Q C 0.052 176.023 176.000 -0.048 0.000 0.932 385 Q CA -0.381 55.472 55.803 0.083 0.000 0.902 385 Q CB 1.044 29.852 28.738 0.117 0.000 1.203 385 Q HN 0.720 nan 8.270 nan 0.000 0.415 386 G N 2.202 110.906 108.800 -0.160 0.000 2.563 386 G HA2 0.122 4.084 3.960 0.004 0.000 0.283 386 G HA3 0.122 4.084 3.960 0.004 0.000 0.283 386 G C -0.709 174.083 174.900 -0.180 0.000 1.309 386 G CA -0.524 44.493 45.100 -0.139 0.000 1.022 386 G HN 0.702 nan 8.290 nan 0.000 0.501 387 Q N -1.026 118.680 119.800 -0.157 0.000 2.333 387 Q HA 0.137 4.480 4.340 0.004 0.000 0.299 387 Q C -0.331 175.517 176.000 -0.254 0.000 1.067 387 Q CA 0.507 56.207 55.803 -0.172 0.000 0.943 387 Q CB 0.610 29.266 28.738 -0.137 0.000 1.233 387 Q HN 0.229 nan 8.270 nan 0.000 0.401 388 L N 3.227 124.289 121.223 -0.268 0.000 2.296 388 L HA 0.413 4.755 4.340 0.004 0.000 0.286 388 L C -0.707 176.031 176.870 -0.221 0.000 1.023 388 L CA -0.523 54.108 54.840 -0.349 0.000 0.812 388 L CB 1.376 43.189 42.059 -0.410 0.000 1.223 388 L HN 0.685 nan 8.230 nan 0.000 0.421 389 N N 2.147 120.731 118.700 -0.193 0.000 2.238 389 N HA 0.473 5.216 4.740 0.004 0.000 0.302 389 N C -1.036 174.425 175.510 -0.082 0.000 1.072 389 N CA -0.890 52.089 53.050 -0.118 0.000 0.792 389 N CB 2.289 40.716 38.487 -0.101 0.000 1.425 389 N HN 0.434 nan 8.380 nan 0.000 0.478 390 R N 1.217 121.687 120.500 -0.050 0.000 2.312 390 R HA 0.383 4.726 4.340 0.004 0.000 0.311 390 R C 0.074 176.365 176.300 -0.014 0.000 1.004 390 R CA -0.400 55.690 56.100 -0.018 0.000 0.902 390 R CB 0.649 30.949 30.300 -0.000 0.000 1.073 390 R HN 0.808 nan 8.270 nan 0.000 0.457 394 V N 0.481 120.420 119.914 0.043 0.000 2.513 394 V HA 0.645 4.768 4.120 0.004 0.000 0.299 394 V C 0.845 176.977 176.094 0.064 0.000 1.035 394 V CA -0.749 61.588 62.300 0.061 0.000 0.889 394 V CB 1.963 33.821 31.823 0.057 0.000 0.988 394 V HN -0.046 nan 8.190 nan 0.000 0.440 398 S N -1.574 113.942 115.700 -0.307 0.000 2.625 398 S HA 0.874 5.346 4.470 0.004 0.000 0.271 398 S C -1.828 172.492 174.600 -0.467 0.000 1.161 398 S CA -0.860 57.234 58.200 -0.177 0.000 0.820 398 S CB 2.066 65.247 63.200 -0.031 0.000 1.137 398 S HN 0.972 nan 8.310 nan 0.000 0.470 399 F N -0.179 119.872 119.950 0.169 0.000 2.591 399 F HA 0.658 5.187 4.527 0.004 0.000 0.309 399 F C -0.741 175.106 175.800 0.078 0.000 1.098 399 F CA -0.863 57.202 58.000 0.107 0.000 0.937 399 F CB 2.355 41.405 39.000 0.084 0.000 1.250 399 F HN 0.526 nan 8.300 nan 0.000 0.447 400 V N 4.442 124.504 119.914 0.247 0.000 2.417 400 V HA 0.504 4.627 4.120 0.004 0.000 0.291 400 V C -0.393 175.759 176.094 0.097 0.000 1.024 400 V CA -0.703 61.680 62.300 0.139 0.000 0.861 400 V CB 1.640 33.523 31.823 0.101 0.000 0.985 400 V HN 0.519 nan 8.190 nan 0.000 0.436 401 L N 5.222 126.454 121.223 0.016 0.000 2.317 401 L HA 0.678 5.021 4.340 0.004 0.000 0.281 401 L C -0.176 176.701 176.870 0.012 0.000 1.024 401 L CA -0.643 54.164 54.840 -0.054 0.000 0.810 401 L CB 1.766 43.609 42.059 -0.360 0.000 1.240 401 L HN 0.573 nan 8.230 nan 0.000 0.427 402 K N 1.823 122.273 120.400 0.083 0.000 2.433 402 K HA 0.556 4.879 4.320 0.004 0.000 0.252 402 K C -0.846 175.866 176.600 0.186 0.000 1.015 402 K CA -1.107 55.247 56.287 0.111 0.000 0.860 402 K CB 1.949 34.495 32.500 0.076 0.000 1.359 402 K HN 0.406 nan 8.250 nan 0.000 0.452 403 R N 2.270 122.860 120.500 0.150 0.000 2.570 403 R HA 0.049 4.392 4.340 0.004 0.000 0.277 403 R C -0.326 175.992 176.300 0.030 0.000 1.039 403 R CA 0.734 56.900 56.100 0.110 0.000 1.065 403 R CB 0.247 30.584 30.300 0.063 0.000 0.964 403 R HN 0.658 nan 8.270 nan 0.000 0.428 404 Q N 0.000 119.761 119.800 -0.065 0.000 2.315 404 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 404 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 404 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 404 Q HN 0.000 nan 8.270 nan 0.000 0.481