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_B 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 0.021 0.000 1.107 322 S CB 0.000 63.215 63.200 0.025 0.000 0.593 323 T N 1.869 116.450 114.554 0.045 0.000 3.032 323 T HA 0.467 4.819 4.350 0.004 0.000 0.312 323 T C -2.685 172.079 174.700 0.106 0.000 1.078 323 T CA -0.265 61.878 62.100 0.071 0.000 1.028 323 T CB 1.935 70.854 68.868 0.086 0.000 1.091 323 T HN 0.319 nan 8.240 nan 0.000 0.457 324 D N 4.858 125.350 120.400 0.153 0.000 2.500 324 D HA 0.224 4.866 4.640 0.004 0.000 0.219 324 D C 1.350 177.808 176.300 0.263 0.000 1.137 324 D CA -0.225 53.889 54.000 0.190 0.000 0.946 324 D CB 0.968 41.875 40.800 0.178 0.000 1.022 324 D HN 0.345 nan 8.370 nan 0.000 0.518 325 V N 3.059 123.075 119.914 0.170 0.000 2.407 325 V HA -0.126 3.996 4.120 0.004 0.000 0.248 325 V C 1.629 177.800 176.094 0.128 0.000 1.055 325 V CA 1.564 63.940 62.300 0.127 0.000 1.049 325 V CB -0.564 31.311 31.823 0.087 0.000 0.662 325 V HN 0.634 nan 8.190 nan 0.000 0.455 329 S N -0.594 115.105 115.700 -0.002 0.000 2.356 329 S HA -0.180 4.293 4.470 0.004 0.000 0.223 329 S C 1.337 175.889 174.600 -0.080 0.000 1.032 329 S CA 2.236 60.417 58.200 -0.032 0.000 1.005 329 S CB -0.462 62.749 63.200 0.017 0.000 0.867 329 S HN 0.558 nan 8.310 nan 0.000 0.449 330 W N 1.892 123.216 121.300 0.039 0.000 2.518 330 W HA 0.240 4.902 4.660 0.004 0.000 0.273 330 W C 1.985 178.594 176.519 0.150 0.000 1.247 330 W CA -0.047 57.357 57.345 0.099 0.000 1.288 330 W CB -0.457 29.082 29.460 0.130 0.000 1.107 330 W HN 0.239 nan 8.180 nan 0.000 0.586 331 L N 0.911 122.273 121.223 0.233 0.000 2.197 331 L HA -0.272 4.070 4.340 0.004 0.000 0.215 331 L C 2.241 179.085 176.870 -0.044 0.000 1.095 331 L CA 1.945 56.805 54.840 0.034 0.000 0.764 331 L CB -0.462 41.557 42.059 -0.067 0.000 0.897 331 L HN -0.005 nan 8.230 nan 0.000 0.436 332 A N -0.190 122.589 122.820 -0.068 0.000 2.019 332 A HA -0.083 4.239 4.320 0.004 0.000 0.219 332 A C 2.339 179.863 177.584 -0.100 0.000 1.164 332 A CA 1.449 53.425 52.037 -0.101 0.000 0.644 332 A CB -0.765 18.143 19.000 -0.153 0.000 0.805 332 A HN 0.624 nan 8.150 nan 0.000 0.449 333 A N -0.834 121.936 122.820 -0.083 0.000 2.169 333 A HA 0.289 4.611 4.320 0.004 0.000 0.212 333 A C 1.934 179.541 177.584 0.038 0.000 1.153 333 A CA 0.630 52.649 52.037 -0.029 0.000 0.756 333 A CB -0.363 18.650 19.000 0.021 0.000 0.813 333 A HN 0.463 nan 8.150 nan 0.000 0.471 334 L N -0.610 120.609 121.223 -0.006 0.000 2.095 334 L HA -0.046 4.297 4.340 0.004 0.000 0.204 334 L C -0.560 176.253 176.870 -0.095 0.000 1.080 334 L CA 0.942 55.735 54.840 -0.078 0.000 0.759 334 L CB -1.199 40.703 42.059 -0.262 0.000 0.914 334 L HN 0.201 nan 8.230 nan 0.000 0.439 335 P HA -0.167 nan 4.420 nan 0.000 0.215 335 P C 1.463 178.751 177.300 -0.020 0.000 1.157 335 P CA 1.721 64.802 63.100 -0.030 0.000 0.868 335 P CB 0.034 31.738 31.700 0.007 0.000 0.788 336 A N -1.128 121.680 122.820 -0.020 0.000 1.930 336 A HA -0.141 4.182 4.320 0.004 0.000 0.217 336 A C 2.168 179.746 177.584 -0.010 0.000 1.175 336 A CA 2.199 54.227 52.037 -0.015 0.000 0.627 336 A CB -1.787 17.201 19.000 -0.020 0.000 0.815 336 A HN 0.158 nan 8.150 nan 0.000 0.443 337 T N 0.551 115.103 114.554 -0.003 0.000 2.770 337 T HA -0.041 4.312 4.350 0.004 0.000 0.263 337 T C 1.791 176.476 174.700 -0.026 0.000 1.039 337 T CA 1.441 63.543 62.100 0.002 0.000 1.142 337 T CB -0.391 68.502 68.868 0.042 0.000 0.868 337 T HN 0.360 nan 8.240 nan 0.000 0.435 338 L N 0.954 122.151 121.223 -0.044 0.000 2.191 338 L HA 0.048 4.390 4.340 0.004 0.000 0.212 338 L C 2.949 179.795 176.870 -0.040 0.000 1.103 338 L CA 1.056 55.861 54.840 -0.057 0.000 0.769 338 L CB -0.911 41.112 42.059 -0.059 0.000 0.908 338 L HN 0.348 nan 8.230 nan 0.000 0.438 339 G N -0.565 108.219 108.800 -0.026 0.000 2.448 339 G HA2 -0.243 3.719 3.960 0.004 0.000 0.219 339 G HA3 -0.243 3.719 3.960 0.004 0.000 0.219 339 G C 1.480 176.367 174.900 -0.022 0.000 1.127 339 G CA 0.291 45.380 45.100 -0.019 0.000 0.766 339 G HN 0.446 nan 8.290 nan 0.000 0.552 340 Q N -0.439 119.347 119.800 -0.023 0.000 2.364 340 Q HA 0.054 4.396 4.340 0.004 0.000 0.207 340 Q C 0.367 176.349 176.000 -0.030 0.000 0.970 340 Q CA 0.137 55.927 55.803 -0.022 0.000 0.888 340 Q CB 0.208 28.936 28.738 -0.018 0.000 0.951 340 Q HN 0.323 nan 8.270 nan 0.000 0.469 341 V N 2.885 122.774 119.914 -0.041 0.000 2.368 341 V HA 0.071 4.193 4.120 0.004 0.000 0.266 341 V C 0.079 176.140 176.094 -0.055 0.000 1.045 341 V CA -0.357 61.911 62.300 -0.053 0.000 0.899 341 V CB 0.728 32.506 31.823 -0.075 0.000 1.006 341 V HN 0.148 nan 8.190 nan 0.000 0.470 342 K N 3.647 124.018 120.400 -0.047 0.000 2.485 342 K HA 0.034 4.356 4.320 0.004 0.000 0.277 342 K C 0.679 177.245 176.600 -0.057 0.000 0.990 342 K CA 0.358 56.619 56.287 -0.043 0.000 0.994 342 K CB 0.073 32.551 32.500 -0.037 0.000 0.906 342 K HN 0.757 nan 8.250 nan 0.000 0.488 343 D N 1.158 121.530 120.400 -0.046 0.000 2.907 343 D HA -0.177 4.466 4.640 0.004 0.000 0.226 343 D C -1.528 174.725 176.300 -0.078 0.000 1.141 343 D CA 0.585 54.558 54.000 -0.045 0.000 0.779 343 D CB -0.790 39.986 40.800 -0.040 0.000 1.095 343 D HN 0.265 nan 8.370 nan 0.000 0.430 344 L N 1.172 122.340 121.223 -0.091 0.000 2.342 344 L HA 0.507 4.849 4.340 0.004 0.000 0.276 344 L C -0.408 176.423 176.870 -0.065 0.000 0.997 344 L CA -0.492 54.265 54.840 -0.138 0.000 0.838 344 L CB 1.633 43.580 42.059 -0.185 0.000 1.224 344 L HN 0.082 nan 8.230 nan 0.000 0.416 345 E N 4.624 124.804 120.200 -0.034 0.000 2.134 345 E HA 0.361 4.714 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 -0.770 55.639 56.400 0.016 0.000 0.783 345 E CB 0.915 30.634 29.700 0.032 0.000 1.095 345 E HN 0.436 nan 8.360 nan 0.000 0.399 346 I N 5.150 125.762 120.570 0.071 0.000 2.363 346 I HA -0.010 4.162 4.170 0.004 0.000 0.292 346 I C 1.629 177.818 176.117 0.120 0.000 1.075 346 I CA 0.261 61.636 61.300 0.124 0.000 1.333 346 I CB 0.035 38.127 38.000 0.153 0.000 1.415 346 I HN 0.654 nan 8.210 nan 0.000 0.502 347 T N 1.340 115.975 114.554 0.136 0.000 3.035 347 T HA 0.085 4.438 4.350 0.004 0.000 0.259 347 T C 0.719 175.468 174.700 0.081 0.000 1.078 347 T CA 0.472 62.637 62.100 0.108 0.000 1.132 347 T CB 0.164 69.107 68.868 0.125 0.000 0.900 347 T HN 0.619 nan 8.240 nan 0.000 0.480 348 S N 0.328 116.086 115.700 0.098 0.000 2.567 348 S HA 0.671 5.144 4.470 0.004 0.000 0.270 348 S C -1.435 173.213 174.600 0.080 0.000 1.152 348 S CA -1.294 56.904 58.200 -0.002 0.000 0.835 348 S CB 1.447 64.591 63.200 -0.093 0.000 1.115 348 S HN 0.831 nan 8.310 nan 0.000 0.459 349 F N -0.373 119.540 119.950 -0.061 0.000 2.641 349 F HA 0.833 5.362 4.527 0.003 0.000 0.308 349 F C -1.309 174.469 175.800 -0.037 0.000 1.105 349 F CA -0.867 57.098 58.000 -0.058 0.000 0.964 349 F CB 1.593 40.588 39.000 -0.008 0.000 1.294 349 F HN 0.845 nan 8.300 nan 0.000 0.442 350 K N 3.468 124.021 120.400 0.256 0.000 2.426 350 K HA 0.393 4.716 4.320 0.004 0.000 0.254 350 K C -2.158 174.614 176.600 0.287 0.000 0.936 350 K CA -0.829 55.555 56.287 0.161 0.000 0.801 350 K CB 1.580 34.097 32.500 0.028 0.000 1.139 350 K HN 0.790 nan 8.250 nan 0.000 0.424 351 Y N 3.080 123.486 120.300 0.176 0.000 2.313 351 Y HA 0.312 4.864 4.550 0.004 0.000 0.332 351 Y C -0.892 175.049 175.900 0.069 0.000 1.071 351 Y CA -0.359 57.815 58.100 0.124 0.000 1.169 351 Y CB 1.179 39.725 38.460 0.144 0.000 1.192 351 Y HN 0.611 nan 8.280 nan 0.000 0.487 352 D N 4.028 124.078 120.400 -0.584 0.000 2.462 352 D HA 0.261 4.904 4.640 0.004 0.000 0.245 352 D C 0.788 176.584 176.300 -0.841 0.000 1.122 352 D CA -0.179 53.507 54.000 -0.523 0.000 0.864 352 D CB 1.231 41.896 40.800 -0.225 0.000 1.098 352 D HN 0.847 nan 8.370 nan 0.000 0.541 353 G N 2.533 110.835 108.800 -0.830 0.000 2.484 353 G HA2 -0.217 3.746 3.960 0.004 0.000 0.218 353 G HA3 -0.217 3.746 3.960 0.004 0.000 0.218 353 G C 1.074 175.863 174.900 -0.186 0.000 1.130 353 G CA 0.532 45.319 45.100 -0.522 0.000 0.784 353 G HN 0.518 nan 8.290 nan 0.000 0.543 354 Q N 0.104 119.810 119.800 -0.156 0.000 2.096 354 Q HA 0.054 4.397 4.340 0.004 0.000 0.197 354 Q C 2.490 178.451 176.000 -0.065 0.000 0.964 354 Q CA 0.539 56.299 55.803 -0.072 0.000 0.838 354 Q CB -0.103 28.602 28.738 -0.055 0.000 0.906 354 Q HN 0.384 nan 8.270 nan 0.000 0.444 355 R N 0.106 120.548 120.500 -0.097 0.000 2.240 355 R HA 0.057 4.400 4.340 0.004 0.000 0.203 355 R C 0.943 177.210 176.300 -0.054 0.000 1.011 355 R CA 0.535 56.597 56.100 -0.064 0.000 1.007 355 R CB 0.084 30.347 30.300 -0.061 0.000 0.911 355 R HN 0.394 nan 8.270 nan 0.000 0.468 356 G N 2.282 111.021 108.800 -0.102 0.000 2.323 356 G HA2 -0.298 3.664 3.960 0.004 0.000 0.292 356 G HA3 -0.298 3.664 3.960 0.004 0.000 0.292 356 G C -0.462 174.455 174.900 0.027 0.000 1.040 356 G CA 0.521 45.613 45.100 -0.014 0.000 0.942 356 G HN 0.396 nan 8.290 nan 0.000 0.506 357 E N -1.526 118.647 120.200 -0.046 0.000 2.263 357 E HA 0.657 5.010 4.350 0.004 0.000 0.264 357 E C -0.436 176.186 176.600 0.037 0.000 0.923 357 E CA -1.098 55.307 56.400 0.009 0.000 0.802 357 E CB 2.635 32.332 29.700 -0.004 0.000 1.228 357 E HN 0.109 nan 8.360 nan 0.000 0.417 358 V N 1.783 121.728 119.914 0.052 0.000 2.540 358 V HA 0.425 4.548 4.120 0.004 0.000 0.302 358 V C -0.352 175.775 176.094 0.056 0.000 1.035 358 V CA -0.772 61.573 62.300 0.075 0.000 0.873 358 V CB 1.608 33.423 31.823 -0.013 0.000 0.992 358 V HN 0.544 nan 8.190 nan 0.000 0.428 359 R N 4.294 124.855 120.500 0.101 0.000 2.387 359 R HA 0.742 5.084 4.340 0.004 0.000 0.314 359 R C -1.414 174.972 176.300 0.143 0.000 0.958 359 R CA -0.526 55.644 56.100 0.117 0.000 0.846 359 R CB 1.204 31.558 30.300 0.090 0.000 1.147 359 R HN 0.728 nan 8.270 nan 0.000 0.447 360 I N 3.917 124.617 120.570 0.216 0.000 2.406 360 I HA 0.307 4.479 4.170 0.004 0.000 0.290 360 I C -0.357 175.992 176.117 0.388 0.000 0.999 360 I CA -0.703 60.758 61.300 0.267 0.000 1.124 360 I CB 1.887 40.054 38.000 0.278 0.000 1.289 360 I HN 0.612 nan 8.210 nan 0.000 0.441 361 H N 4.563 123.748 119.070 0.191 0.000 2.472 361 H HA 0.836 5.395 4.556 0.004 0.000 0.338 361 H C -0.408 175.029 175.328 0.181 0.000 1.133 361 H CA -0.981 55.159 56.048 0.154 0.000 1.216 361 H CB 2.023 31.847 29.762 0.104 0.000 1.497 361 H HN 0.712 nan 8.280 nan 0.000 0.500 362 A N 2.585 125.606 122.820 0.335 0.000 2.593 362 A HA 0.717 5.040 4.320 0.004 0.000 0.290 362 A C -1.091 176.685 177.584 0.321 0.000 1.126 362 A CA -1.020 51.168 52.037 0.252 0.000 0.695 362 A CB 2.075 21.169 19.000 0.157 0.000 1.290 362 A HN 0.881 nan 8.150 nan 0.000 0.414 363 R N -0.390 120.237 120.500 0.211 0.000 2.774 363 R HA 0.883 5.225 4.340 0.004 0.000 0.272 363 R C -0.772 175.609 176.300 0.136 0.000 1.000 363 R CA -0.338 55.923 56.100 0.269 0.000 0.906 363 R CB 1.734 32.136 30.300 0.170 0.000 1.227 363 R HN 0.912 nan 8.270 nan 0.000 0.468 364 S N -0.559 115.274 115.700 0.221 0.000 2.705 364 S HA 0.275 4.748 4.470 0.004 0.000 0.280 364 S C 0.226 174.907 174.600 0.136 0.000 1.174 364 S CA -0.158 58.117 58.200 0.125 0.000 0.823 364 S CB 1.643 64.908 63.200 0.107 0.000 1.162 364 S HN 0.774 nan 8.310 nan 0.000 0.487 365 S N 0.584 116.334 115.700 0.083 0.000 2.562 365 S HA 0.257 4.729 4.470 0.004 0.000 0.221 365 S C 0.161 174.812 174.600 0.086 0.000 0.975 365 S CA 0.551 58.793 58.200 0.071 0.000 0.918 365 S CB -0.371 62.851 63.200 0.038 0.000 0.772 365 S HN 0.679 nan 8.310 nan 0.000 0.531 366 D N -0.611 119.856 120.400 0.112 0.000 2.665 366 D HA 0.391 5.033 4.640 0.004 0.000 0.287 366 D C 0.278 176.704 176.300 0.210 0.000 1.266 366 D CA -0.784 53.281 54.000 0.109 0.000 0.830 366 D CB 0.426 41.205 40.800 -0.035 0.000 1.356 366 D HN 0.015 nan 8.370 nan 0.000 0.437 367 F N 0.294 120.346 119.950 0.171 0.000 2.456 367 F HA 0.181 4.709 4.527 0.002 0.000 0.298 367 F C 1.915 177.879 175.800 0.273 0.000 1.104 367 F CA 0.608 58.742 58.000 0.224 0.000 1.435 367 F CB -0.340 38.711 39.000 0.085 0.000 1.078 367 F HN 0.341 nan 8.300 nan 0.000 0.546 368 Q N 1.354 120.756 119.800 -0.664 0.000 2.084 368 Q HA -0.075 4.268 4.340 0.004 0.000 0.202 368 Q C -0.578 175.357 176.000 -0.108 0.000 0.978 368 Q CA 1.921 57.405 55.803 -0.532 0.000 0.844 368 Q CB -1.148 27.222 28.738 -0.613 0.000 0.898 368 Q HN 0.289 nan 8.270 nan 0.000 0.426 369 P HA -0.165 nan 4.420 nan 0.000 0.218 369 P C 0.330 177.588 177.300 -0.071 0.000 1.148 369 P CA 1.187 64.232 63.100 -0.091 0.000 0.822 369 P CB -0.069 31.532 31.700 -0.165 0.000 0.784 370 F N -0.020 120.010 119.950 0.133 0.000 2.134 370 F HA -0.144 4.385 4.527 0.003 0.000 0.299 370 F C 2.343 178.310 175.800 0.278 0.000 1.097 370 F CA 1.241 59.403 58.000 0.269 0.000 1.264 370 F CB -0.842 38.281 39.000 0.204 0.000 1.001 370 F HN -0.082 nan 8.300 nan 0.000 0.479 371 E N 0.312 120.729 120.200 0.362 0.000 2.077 371 E HA -0.215 4.137 4.350 0.004 0.000 0.193 371 E C 2.156 178.849 176.600 0.154 0.000 0.989 371 E CA 1.233 57.790 56.400 0.261 0.000 0.800 371 E CB -0.527 29.314 29.700 0.236 0.000 0.746 371 E HN 0.583 nan 8.360 nan 0.000 0.452 372 Q N 0.203 120.058 119.800 0.091 0.000 2.079 372 Q HA -0.076 4.266 4.340 0.004 0.000 0.200 372 Q C 2.198 178.200 176.000 0.003 0.000 0.974 372 Q CA 1.348 57.169 55.803 0.030 0.000 0.840 372 Q CB -0.168 28.567 28.738 -0.007 0.000 0.898 372 Q HN 0.204 nan 8.270 nan 0.000 0.430 373 A N 1.438 124.254 122.820 -0.007 0.000 1.873 373 A HA -0.199 4.123 4.320 0.004 0.000 0.215 373 A C 2.085 179.544 177.584 -0.207 0.000 1.186 373 A CA 1.324 53.289 52.037 -0.120 0.000 0.616 373 A CB -0.545 18.365 19.000 -0.150 0.000 0.823 373 A HN 0.198 nan 8.150 nan 0.000 0.442 374 R N -0.287 120.172 120.500 -0.069 0.000 2.096 374 R HA -0.141 4.202 4.340 0.004 0.000 0.240 374 R C 2.005 178.298 176.300 -0.013 0.000 1.139 374 R CA 2.053 58.134 56.100 -0.031 0.000 0.952 374 R CB -0.527 29.921 30.300 0.246 0.000 0.854 374 R HN 0.327 nan 8.270 nan 0.000 0.436 375 V N 1.474 121.404 119.914 0.026 0.000 2.343 375 V HA -0.250 3.873 4.120 0.004 0.000 0.247 375 V C 2.298 178.392 176.094 -0.001 0.000 1.051 375 V CA 1.918 64.232 62.300 0.023 0.000 1.036 375 V CB -0.378 31.465 31.823 0.033 0.000 0.654 375 V HN 0.393 nan 8.190 nan 0.000 0.451 376 K N -0.238 120.151 120.400 -0.019 0.000 2.057 376 K HA -0.081 4.242 4.320 0.004 0.000 0.206 376 K C 2.114 178.714 176.600 -0.000 0.000 1.050 376 K CA 1.268 57.545 56.287 -0.016 0.000 0.935 376 K CB -0.318 32.166 32.500 -0.026 0.000 0.715 376 K HN 0.354 nan 8.250 nan 0.000 0.439 377 L N 0.672 121.878 121.223 -0.029 0.000 2.083 377 L HA -0.165 4.177 4.340 0.004 0.000 0.209 377 L C 2.532 179.474 176.870 0.121 0.000 1.083 377 L CA 0.995 55.870 54.840 0.059 0.000 0.752 377 L CB -0.585 41.398 42.059 -0.128 0.000 0.899 377 L HN 0.198 nan 8.230 nan 0.000 0.433 378 A N -0.202 122.642 122.820 0.040 0.000 2.070 378 A HA -0.186 4.136 4.320 0.004 0.000 0.220 378 A C 2.115 179.690 177.584 -0.015 0.000 1.159 378 A CA 1.286 53.343 52.037 0.033 0.000 0.656 378 A CB -0.355 18.662 19.000 0.028 0.000 0.800 378 A HN 0.479 nan 8.150 nan 0.000 0.453 379 E N -0.455 119.724 120.200 -0.036 0.000 2.110 379 E HA -0.139 4.214 4.350 0.004 0.000 0.193 379 E C 1.132 177.624 176.600 -0.181 0.000 0.988 379 E CA 1.063 57.414 56.400 -0.082 0.000 0.804 379 E CB 0.010 29.673 29.700 -0.061 0.000 0.745 379 E HN 0.378 nan 8.360 nan 0.000 0.458 380 K N -0.682 119.548 120.400 -0.283 0.000 2.477 380 K HA 0.206 4.529 4.320 0.004 0.000 0.208 380 K C -0.446 175.642 176.600 -0.853 0.000 1.117 380 K CA 0.075 55.987 56.287 -0.624 0.000 1.039 380 K CB 0.982 32.977 32.500 -0.842 0.000 0.937 380 K HN -0.052 nan 8.250 nan 0.000 0.570 381 F N 0.668 120.539 119.950 -0.132 0.000 2.577 381 F HA 0.316 4.845 4.527 0.004 0.000 0.318 381 F C 0.537 176.302 175.800 -0.059 0.000 1.065 381 F CA -1.497 56.447 58.000 -0.093 0.000 0.929 381 F CB 0.827 39.790 39.000 -0.061 0.000 1.237 381 F HN -0.227 nan 8.300 nan 0.000 0.468 382 N N 1.711 120.514 118.700 0.170 0.000 2.416 382 N HA 0.227 4.969 4.740 0.004 0.000 0.265 382 N C -1.307 174.280 175.510 0.129 0.000 1.195 382 N CA 0.221 53.337 53.050 0.111 0.000 0.943 382 N CB 0.466 39.001 38.487 0.080 0.000 1.115 382 N HN 0.355 nan 8.380 nan 0.000 0.481 383 V N 3.566 123.549 119.914 0.114 0.000 2.459 383 V HA 0.388 4.511 4.120 0.004 0.000 0.295 383 V C 0.038 176.217 176.094 0.141 0.000 1.029 383 V CA -0.800 61.575 62.300 0.125 0.000 0.874 383 V CB 1.580 33.467 31.823 0.105 0.000 0.985 383 V HN 0.523 nan 8.190 nan 0.000 0.438 384 E N 3.082 123.383 120.200 0.169 0.000 2.191 384 E HA 0.407 4.759 4.350 0.004 0.000 0.263 384 E C -0.884 175.844 176.600 0.213 0.000 0.881 384 E CA -0.578 55.914 56.400 0.152 0.000 0.757 384 E CB 2.532 32.290 29.700 0.096 0.000 1.147 384 E HN 0.680 nan 8.360 nan 0.000 0.414 385 Q N 1.725 121.638 119.800 0.188 0.000 2.288 385 Q HA 0.375 4.717 4.340 0.004 0.000 0.254 385 Q C 0.051 176.018 176.000 -0.055 0.000 0.932 385 Q CA -0.356 55.489 55.803 0.071 0.000 0.902 385 Q CB 1.034 29.835 28.738 0.106 0.000 1.203 385 Q HN 0.715 nan 8.270 nan 0.000 0.415 386 G N 2.099 110.797 108.800 -0.171 0.000 2.543 386 G HA2 0.141 4.103 3.960 0.004 0.000 0.290 386 G HA3 0.141 4.103 3.960 0.004 0.000 0.290 386 G C -0.743 174.048 174.900 -0.183 0.000 1.310 386 G CA -0.533 44.480 45.100 -0.144 0.000 1.025 386 G HN 0.697 nan 8.290 nan 0.000 0.502 387 Q N -1.043 118.662 119.800 -0.160 0.000 2.369 387 Q HA 0.148 4.491 4.340 0.004 0.000 0.295 387 Q C -0.366 175.479 176.000 -0.259 0.000 1.075 387 Q CA 0.517 56.215 55.803 -0.174 0.000 0.941 387 Q CB 0.629 29.283 28.738 -0.139 0.000 1.260 387 Q HN 0.225 nan 8.270 nan 0.000 0.417 388 L N 3.196 124.256 121.223 -0.271 0.000 2.313 388 L HA 0.415 4.757 4.340 0.004 0.000 0.283 388 L C -0.736 175.998 176.870 -0.227 0.000 1.013 388 L CA -0.512 54.114 54.840 -0.357 0.000 0.816 388 L CB 1.411 43.214 42.059 -0.428 0.000 1.236 388 L HN 0.686 nan 8.230 nan 0.000 0.419 389 N N 2.204 120.785 118.700 -0.198 0.000 2.238 389 N HA 0.480 5.223 4.740 0.004 0.000 0.302 389 N C -1.023 174.436 175.510 -0.085 0.000 1.072 389 N CA -0.891 52.087 53.050 -0.121 0.000 0.792 389 N CB 2.305 40.730 38.487 -0.103 0.000 1.425 389 N HN 0.434 nan 8.380 nan 0.000 0.478 390 R N 1.209 121.679 120.500 -0.051 0.000 2.312 390 R HA 0.385 4.727 4.340 0.004 0.000 0.311 390 R C 0.031 176.323 176.300 -0.014 0.000 1.004 390 R CA -0.409 55.680 56.100 -0.019 0.000 0.902 390 R CB 0.672 30.972 30.300 -0.001 0.000 1.073 390 R HN 0.805 nan 8.270 nan 0.000 0.457 394 V N 0.411 120.351 119.914 0.043 0.000 2.581 394 V HA 0.655 4.778 4.120 0.004 0.000 0.303 394 V C 0.814 176.946 176.094 0.064 0.000 1.041 394 V CA -0.737 61.600 62.300 0.061 0.000 0.907 394 V CB 2.004 33.862 31.823 0.058 0.000 0.994 394 V HN -0.045 nan 8.190 nan 0.000 0.442 398 S N -1.577 113.940 115.700 -0.304 0.000 2.625 398 S HA 0.874 5.346 4.470 0.004 0.000 0.271 398 S C -1.826 172.496 174.600 -0.464 0.000 1.161 398 S CA -0.857 57.235 58.200 -0.179 0.000 0.820 398 S CB 2.067 65.239 63.200 -0.047 0.000 1.137 398 S HN 0.978 nan 8.310 nan 0.000 0.470 399 F N -0.231 119.820 119.950 0.168 0.000 2.591 399 F HA 0.671 5.200 4.527 0.004 0.000 0.309 399 F C -0.773 175.074 175.800 0.079 0.000 1.098 399 F CA -0.847 57.217 58.000 0.108 0.000 0.937 399 F CB 2.382 41.433 39.000 0.086 0.000 1.250 399 F HN 0.533 nan 8.300 nan 0.000 0.447 400 V N 4.371 124.436 119.914 0.252 0.000 2.409 400 V HA 0.506 4.628 4.120 0.004 0.000 0.291 400 V C -0.466 175.686 176.094 0.096 0.000 1.020 400 V CA -0.707 61.677 62.300 0.140 0.000 0.848 400 V CB 1.699 33.583 31.823 0.102 0.000 0.990 400 V HN 0.518 nan 8.190 nan 0.000 0.430 401 L N 5.214 126.446 121.223 0.015 0.000 2.317 401 L HA 0.674 5.017 4.340 0.004 0.000 0.281 401 L C -0.163 176.714 176.870 0.010 0.000 1.024 401 L CA -0.627 54.178 54.840 -0.057 0.000 0.810 401 L CB 1.735 43.573 42.059 -0.368 0.000 1.240 401 L HN 0.566 nan 8.230 nan 0.000 0.427 402 K N 1.893 122.343 120.400 0.083 0.000 2.395 402 K HA 0.561 4.884 4.320 0.004 0.000 0.245 402 K C -0.814 175.901 176.600 0.192 0.000 1.017 402 K CA -1.107 55.247 56.287 0.113 0.000 0.852 402 K CB 1.922 34.468 32.500 0.078 0.000 1.311 402 K HN 0.408 nan 8.250 nan 0.000 0.452 403 R N 2.257 122.848 120.500 0.153 0.000 2.570 403 R HA 0.056 4.398 4.340 0.004 0.000 0.277 403 R C -0.328 175.991 176.300 0.033 0.000 1.039 403 R CA 0.709 56.877 56.100 0.113 0.000 1.065 403 R CB 0.273 30.612 30.300 0.065 0.000 0.964 403 R HN 0.658 nan 8.270 nan 0.000 0.428 404 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 404 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 404 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 404 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 404 Q HN 0.000 nan 8.270 nan 0.000 0.481