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 1f9e_1_B DATA FIRST_RESID 318 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCRGDDIL DATA SEQUENCE TILTEVNYEV SNXNMGKQMP QPTXFTLRKK LVFPS 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 0.000 174.743 174.700 0.071 0.000 1.109 318 T CA 0.000 62.140 62.100 0.067 0.000 1.349 318 T CB 0.000 68.925 68.868 0.096 0.000 0.612 319 R N -1.053 119.525 120.500 0.130 0.000 3.966 319 R HA 0.324 4.664 4.340 0.000 0.000 0.253 319 R C -2.288 174.254 176.300 0.403 0.000 0.919 319 R CA -0.781 55.398 56.100 0.131 0.000 0.828 319 R CB -0.428 29.923 30.300 0.085 0.000 1.390 319 R HN 0.657 nan 8.270 nan 0.000 0.524 320 Y N 1.647 121.955 120.300 0.015 0.000 2.485 320 Y HA 0.682 5.232 4.550 0.000 0.000 0.345 320 Y C 0.419 176.332 175.900 0.021 0.000 0.998 320 Y CA -1.129 56.981 58.100 0.017 0.000 1.059 320 Y CB 1.721 40.191 38.460 0.016 0.000 1.234 320 Y HN 0.526 nan 8.280 nan 0.000 0.461 321 I N 0.967 121.625 120.570 0.146 0.000 2.934 321 I HA 0.743 4.913 4.170 0.000 0.000 0.306 321 I C -2.636 173.517 176.117 0.061 0.000 1.110 321 I CA -2.495 58.860 61.300 0.092 0.000 1.019 321 I CB 2.148 40.189 38.000 0.069 0.000 1.227 321 I HN 0.314 nan 8.210 nan 0.000 0.434 322 P HA 0.080 nan 4.420 nan 0.000 0.269 322 P C -0.070 177.258 177.300 0.048 0.000 1.209 322 P CA 0.111 63.240 63.100 0.049 0.000 0.776 322 P CB 0.964 32.693 31.700 0.048 0.000 0.876 323 D N 1.488 121.907 120.400 0.032 0.000 2.133 323 D HA -0.215 4.425 4.640 0.000 0.000 0.192 323 D C 0.979 177.343 176.300 0.106 0.000 1.001 323 D CA 1.607 55.632 54.000 0.042 0.000 0.844 323 D CB 0.050 40.862 40.800 0.021 0.000 0.944 323 D HN 0.526 nan 8.370 nan 0.000 0.447 324 E N -0.270 119.984 120.200 0.089 0.000 2.403 324 E HA 0.304 4.654 4.350 0.000 0.000 0.188 324 E C 0.390 177.140 176.600 0.249 0.000 1.056 324 E CA -0.340 56.132 56.400 0.120 0.000 0.892 324 E CB 0.516 30.179 29.700 -0.061 0.000 1.049 324 E HN 0.269 nan 8.360 nan 0.000 0.465 325 A N 1.728 124.678 122.820 0.216 0.000 2.346 325 A HA 0.017 4.337 4.320 0.000 0.000 0.255 325 A C 0.383 178.126 177.584 0.265 0.000 1.113 325 A CA -0.163 51.996 52.037 0.203 0.000 0.798 325 A CB 0.142 19.213 19.000 0.118 0.000 1.073 325 A HN 0.389 nan 8.150 nan 0.000 0.502 326 D N -1.619 118.888 120.400 0.179 0.000 2.686 326 D HA -0.173 4.467 4.640 0.000 0.000 0.235 326 D C -0.845 175.483 176.300 0.047 0.000 1.160 326 D CA 1.291 55.351 54.000 0.100 0.000 0.645 326 D CB -1.382 39.421 40.800 0.006 0.000 1.039 326 D HN 0.332 nan 8.370 nan 0.000 0.423 327 F N -0.190 119.816 119.950 0.092 0.000 2.538 327 F HA 0.602 5.129 4.527 0.000 0.000 0.325 327 F C 0.231 176.112 175.800 0.135 0.000 1.066 327 F CA -1.138 56.918 58.000 0.093 0.000 0.946 327 F CB 1.656 40.700 39.000 0.074 0.000 1.199 327 F HN -0.057 nan 8.300 nan 0.000 0.473 328 L N 4.722 126.140 121.223 0.325 0.000 2.491 328 L HA 0.564 4.904 4.340 0.000 0.000 0.267 328 L C -2.156 174.859 176.870 0.241 0.000 0.971 328 L CA -0.728 54.266 54.840 0.256 0.000 0.857 328 L CB 1.341 43.485 42.059 0.142 0.000 1.226 328 L HN 0.462 nan 8.230 nan 0.000 0.408 329 L N 4.735 126.097 121.223 0.232 0.000 2.287 329 L HA 0.912 5.252 4.340 0.000 0.000 0.287 329 L C 0.066 177.035 176.870 0.165 0.000 1.022 329 L CA -0.087 54.863 54.840 0.183 0.000 0.814 329 L CB 1.565 43.707 42.059 0.138 0.000 1.217 329 L HN 0.739 nan 8.230 nan 0.000 0.420 330 G N 6.419 115.323 108.800 0.174 0.000 2.716 330 G HA2 0.451 4.411 3.960 0.000 0.000 0.333 330 G HA3 0.451 4.411 3.960 0.000 0.000 0.333 330 G C -0.272 174.711 174.900 0.138 0.000 1.168 330 G CA -0.620 44.604 45.100 0.207 0.000 1.064 330 G HN 0.442 nan 8.290 nan 0.000 0.479 331 M N 1.906 121.498 119.600 -0.012 0.000 2.250 331 M HA 0.284 4.764 4.480 0.000 0.000 0.344 331 M C 1.361 177.348 176.300 -0.522 0.000 1.150 331 M CA -0.685 54.525 55.300 -0.151 0.000 1.147 331 M CB 1.475 34.016 32.600 -0.100 0.000 1.498 331 M HN 0.462 nan 8.290 nan 0.000 0.461 332 A N 1.939 124.398 122.820 -0.601 0.000 2.123 332 A HA 0.106 4.426 4.320 0.000 0.000 0.214 332 A C 0.985 178.308 177.584 -0.436 0.000 1.152 332 A CA 1.072 52.554 52.037 -0.926 0.000 0.728 332 A CB 0.095 18.852 19.000 -0.405 0.000 0.814 332 A HN 0.777 nan 8.150 nan 0.000 0.464 333 T N -1.216 113.176 114.554 -0.269 0.000 2.889 333 T HA 0.464 4.814 4.350 0.000 0.000 0.315 333 T C -0.284 174.349 174.700 -0.112 0.000 1.291 333 T CA -0.026 61.979 62.100 -0.159 0.000 1.028 333 T CB 0.995 69.773 68.868 -0.150 0.000 1.235 333 T HN 0.741 nan 8.240 nan 0.000 0.491 334 V N 2.784 122.655 119.914 -0.072 0.000 3.376 334 V HA 0.401 4.521 4.120 0.000 0.000 0.303 334 V C 1.009 177.071 176.094 -0.054 0.000 1.100 334 V CA -0.737 61.533 62.300 -0.050 0.000 1.126 334 V CB 0.039 31.845 31.823 -0.029 0.000 1.085 334 V HN 1.016 nan 8.190 nan 0.000 0.480 335 N N 1.018 119.692 118.700 -0.043 0.000 2.453 335 N HA 0.063 4.803 4.740 0.000 0.000 0.253 335 N C 0.517 176.002 175.510 -0.043 0.000 1.252 335 N CA 0.717 53.741 53.050 -0.043 0.000 0.917 335 N CB 0.021 38.487 38.487 -0.035 0.000 1.117 335 N HN 0.948 nan 8.380 nan 0.000 0.442 336 N N -0.920 117.752 118.700 -0.047 0.000 2.965 336 N HA -0.185 4.556 4.740 0.000 0.000 0.232 336 N C -1.204 174.273 175.510 -0.056 0.000 0.913 336 N CA 0.957 53.980 53.050 -0.045 0.000 0.981 336 N CB -1.194 37.273 38.487 -0.033 0.000 1.077 336 N HN 0.336 nan 8.380 nan 0.000 0.589 337 C N -0.410 118.848 119.300 -0.071 0.000 2.668 337 C HA 0.825 5.285 4.460 0.000 0.000 0.355 337 C C 0.921 175.823 174.990 -0.147 0.000 1.277 337 C CA -0.971 57.992 59.018 -0.092 0.000 1.787 337 C CB 1.234 28.929 27.740 -0.074 0.000 2.233 337 C HN 0.222 nan 8.230 nan 0.000 0.495 338 V N 0.932 120.718 119.914 -0.212 0.000 2.863 338 V HA 0.843 4.963 4.120 0.000 0.000 0.307 338 V C -0.062 175.747 176.094 -0.475 0.000 1.061 338 V CA -0.091 62.003 62.300 -0.343 0.000 1.024 338 V CB 1.364 32.924 31.823 -0.437 0.000 1.049 338 V HN 1.029 nan 8.190 nan 0.000 0.471 339 S N 1.994 117.382 115.700 -0.521 0.000 2.566 339 S HA 0.785 5.255 4.470 0.000 0.000 0.298 339 S C -1.218 172.921 174.600 -0.768 0.000 1.083 339 S CA -0.682 57.204 58.200 -0.523 0.000 0.978 339 S CB 1.348 64.390 63.200 -0.264 0.000 1.073 339 S HN 0.696 nan 8.310 nan 0.000 0.491 340 Y N 0.550 120.459 120.300 -0.652 0.000 2.387 340 Y HA 0.646 5.196 4.550 0.000 0.000 0.336 340 Y C 0.669 176.272 175.900 -0.495 0.000 1.067 340 Y CA -0.778 56.843 58.100 -0.800 0.000 1.114 340 Y CB 1.400 38.840 38.460 -1.700 0.000 1.208 340 Y HN 0.694 nan 8.280 nan 0.000 0.458 341 R N 3.111 123.561 120.500 -0.083 0.000 2.502 341 R HA 0.281 4.622 4.340 0.000 0.000 0.300 341 R C -1.442 174.916 176.300 0.096 0.000 0.984 341 R CA -0.562 55.554 56.100 0.026 0.000 0.882 341 R CB 0.999 31.302 30.300 0.005 0.000 1.180 341 R HN 0.814 nan 8.270 nan 0.000 0.444 342 N N 5.522 124.316 118.700 0.156 0.000 2.457 342 N HA 0.184 4.924 4.740 0.000 0.000 0.250 342 N C -2.032 173.538 175.510 0.102 0.000 0.982 342 N CA -1.768 51.375 53.050 0.155 0.000 0.941 342 N CB 1.938 40.550 38.487 0.207 0.000 1.120 342 N HN 0.381 nan 8.380 nan 0.000 0.505 343 P HA -0.144 nan 4.420 nan 0.000 0.217 343 P C 0.619 177.950 177.300 0.052 0.000 1.148 343 P CA 1.292 64.424 63.100 0.055 0.000 0.834 343 P CB 0.333 32.061 31.700 0.046 0.000 0.783 344 A N -0.572 122.283 122.820 0.057 0.000 2.132 344 A HA -0.041 4.279 4.320 0.000 0.000 0.213 344 A C 1.466 179.081 177.584 0.051 0.000 1.154 344 A CA 0.879 52.944 52.037 0.048 0.000 0.753 344 A CB -0.381 18.645 19.000 0.043 0.000 0.826 344 A HN 0.373 nan 8.150 nan 0.000 0.469 345 E N -2.170 118.072 120.200 0.070 0.000 2.753 345 E HA 0.439 4.789 4.350 0.000 0.000 0.218 345 E C 0.604 177.256 176.600 0.086 0.000 0.956 345 E CA 0.004 56.446 56.400 0.069 0.000 1.244 345 E CB -0.134 29.605 29.700 0.065 0.000 1.114 345 E HN 0.842 nan 8.360 nan 0.000 0.530 346 G N 1.798 110.656 108.800 0.096 0.000 2.610 346 G HA2 -0.211 3.749 3.960 0.000 0.000 0.304 346 G HA3 -0.211 3.749 3.960 0.000 0.000 0.304 346 G C -0.020 174.973 174.900 0.157 0.000 1.309 346 G CA -0.469 44.692 45.100 0.103 0.000 0.906 346 G HN 0.454 nan 8.290 nan 0.000 0.521 347 T N -1.821 112.823 114.554 0.150 0.000 2.910 347 T HA 0.430 4.780 4.350 0.000 0.000 0.293 347 T C 1.230 176.130 174.700 0.333 0.000 1.015 347 T CA 0.610 62.824 62.100 0.191 0.000 1.094 347 T CB 1.169 70.121 68.868 0.141 0.000 0.968 347 T HN 0.698 nan 8.240 nan 0.000 0.521 348 W N 0.435 121.830 121.300 0.158 0.000 2.335 348 W HA -0.064 4.596 4.660 0.000 0.000 0.311 348 W C 2.153 178.780 176.519 0.180 0.000 1.213 348 W CA 0.496 57.934 57.345 0.155 0.000 1.274 348 W CB -1.573 27.998 29.460 0.186 0.000 1.148 348 W HN 0.894 nan 8.180 nan 0.000 0.498 349 Y N 0.857 121.337 120.300 0.300 0.000 2.070 349 Y HA -0.256 4.294 4.550 0.000 0.000 0.279 349 Y C 2.407 178.389 175.900 0.137 0.000 1.134 349 Y CA 1.754 59.967 58.100 0.187 0.000 1.113 349 Y CB -1.038 37.497 38.460 0.125 0.000 0.981 349 Y HN -0.266 nan 8.280 nan 0.000 0.487 350 I N 0.408 120.977 120.570 -0.002 0.000 2.163 350 I HA -0.335 3.836 4.170 0.000 0.000 0.243 350 I C 2.341 178.412 176.117 -0.076 0.000 1.085 350 I CA 1.498 62.720 61.300 -0.130 0.000 1.347 350 I CB -1.541 36.455 38.000 -0.007 0.000 1.044 350 I HN 0.356 nan 8.210 nan 0.000 0.408 351 Q N 0.275 120.090 119.800 0.025 0.000 2.045 351 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 351 Q C 2.485 178.486 176.000 0.003 0.000 0.991 351 Q CA 2.101 57.922 55.803 0.029 0.000 0.851 351 Q CB -0.860 27.924 28.738 0.076 0.000 0.911 351 Q HN 0.455 nan 8.270 nan 0.000 0.418 352 S N 0.380 116.093 115.700 0.022 0.000 2.359 352 S HA -0.154 4.316 4.470 0.000 0.000 0.224 352 S C 1.895 176.468 174.600 -0.045 0.000 1.035 352 S CA 1.163 59.371 58.200 0.012 0.000 1.018 352 S CB -0.299 62.948 63.200 0.078 0.000 0.876 352 S HN 0.303 nan 8.310 nan 0.000 0.448 353 L N 1.735 122.871 121.223 -0.146 0.000 1.990 353 L HA -0.116 4.224 4.340 0.000 0.000 0.213 353 L C 2.518 179.337 176.870 -0.086 0.000 1.072 353 L CA 2.190 56.919 54.840 -0.184 0.000 0.755 353 L CB -1.437 40.391 42.059 -0.385 0.000 0.889 353 L HN 0.489 nan 8.230 nan 0.000 0.432 354 C N -0.579 118.677 119.300 -0.073 0.000 2.432 354 C HA -0.158 4.302 4.460 0.000 0.000 0.277 354 C C 2.673 177.651 174.990 -0.021 0.000 1.249 354 C CA 0.908 59.904 59.018 -0.036 0.000 1.725 354 C CB -0.952 26.770 27.740 -0.030 0.000 2.028 354 C HN 0.637 nan 8.230 nan 0.000 0.477 355 Q N 0.316 120.104 119.800 -0.020 0.000 2.014 355 Q HA -0.241 4.099 4.340 0.000 0.000 0.207 355 Q C 2.487 178.478 176.000 -0.015 0.000 0.993 355 Q CA 2.115 57.910 55.803 -0.014 0.000 0.850 355 Q CB -0.522 28.208 28.738 -0.013 0.000 0.916 355 Q HN 0.671 nan 8.270 nan 0.000 0.417 356 S N 0.391 116.081 115.700 -0.016 0.000 2.359 356 S HA -0.146 4.324 4.470 0.000 0.000 0.224 356 S C 1.960 176.556 174.600 -0.006 0.000 1.035 356 S CA 0.955 59.146 58.200 -0.014 0.000 1.018 356 S CB -0.281 62.913 63.200 -0.011 0.000 0.876 356 S HN 0.275 nan 8.310 nan 0.000 0.448 357 L N 0.757 121.981 121.223 0.002 0.000 1.990 357 L HA -0.152 4.188 4.340 0.000 0.000 0.213 357 L C 2.956 179.841 176.870 0.025 0.000 1.072 357 L CA 1.748 56.605 54.840 0.028 0.000 0.755 357 L CB -0.445 41.639 42.059 0.042 0.000 0.889 357 L HN 0.296 nan 8.230 nan 0.000 0.432 358 R N -0.137 120.369 120.500 0.010 0.000 2.105 358 R HA -0.200 4.141 4.340 0.000 0.000 0.239 358 R C 2.077 178.379 176.300 0.003 0.000 1.135 358 R CA 1.827 57.931 56.100 0.006 0.000 0.967 358 R CB -0.164 30.134 30.300 -0.002 0.000 0.861 358 R HN 0.615 nan 8.270 nan 0.000 0.442 359 E N -0.687 119.510 120.200 -0.004 0.000 2.400 359 E HA -0.004 4.347 4.350 0.000 0.000 0.195 359 E C 1.707 178.301 176.600 -0.009 0.000 1.012 359 E CA -0.024 56.371 56.400 -0.009 0.000 0.875 359 E CB 0.201 29.891 29.700 -0.017 0.000 0.859 359 E HN 0.083 nan 8.360 nan 0.000 0.498 360 R N 0.836 121.332 120.500 -0.006 0.000 2.055 360 R HA 0.124 4.464 4.340 0.000 0.000 0.221 360 R C 1.729 178.028 176.300 -0.001 0.000 1.154 360 R CA 0.776 56.870 56.100 -0.010 0.000 0.975 360 R CB -0.907 29.384 30.300 -0.016 0.000 0.869 360 R HN 0.181 nan 8.270 nan 0.000 0.437 361 C N 2.493 121.803 119.300 0.018 0.000 2.448 361 C HA -0.031 4.429 4.460 0.000 0.000 0.328 361 C C 1.247 176.255 174.990 0.029 0.000 1.544 361 C CA 0.134 59.175 59.018 0.040 0.000 1.510 361 C CB -2.503 25.297 27.740 0.100 0.000 1.454 361 C HN 0.454 nan 8.230 nan 0.000 0.624 362 R N -0.156 120.343 120.500 -0.001 0.000 3.832 362 R HA -0.302 4.038 4.340 0.000 0.000 0.247 362 R C 1.576 177.870 176.300 -0.010 0.000 1.252 362 R CA 1.110 57.206 56.100 -0.007 0.000 0.896 362 R CB -1.394 28.899 30.300 -0.013 0.000 1.167 362 R HN 0.853 nan 8.270 nan 0.000 0.567 363 G N -0.295 108.500 108.800 -0.007 0.000 2.136 363 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 363 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 363 G C -0.290 174.591 174.900 -0.033 0.000 0.989 363 G CA 0.139 45.230 45.100 -0.015 0.000 0.682 363 G HN 0.393 nan 8.290 nan 0.000 0.522 364 D N 1.165 121.543 120.400 -0.037 0.000 2.372 364 D HA 0.290 4.930 4.640 0.000 0.000 0.243 364 D C 0.652 176.897 176.300 -0.091 0.000 1.121 364 D CA 0.148 54.115 54.000 -0.054 0.000 0.898 364 D CB 0.970 41.743 40.800 -0.045 0.000 1.202 364 D HN 0.490 nan 8.370 nan 0.000 0.428 365 D N 1.942 122.277 120.400 -0.107 0.000 2.344 365 D HA -0.070 4.570 4.640 0.000 0.000 0.244 365 D C 1.189 177.375 176.300 -0.190 0.000 1.134 365 D CA -0.634 53.268 54.000 -0.163 0.000 0.930 365 D CB 1.259 41.974 40.800 -0.142 0.000 1.175 365 D HN 0.112 nan 8.370 nan 0.000 0.437 366 I N 2.020 122.423 120.570 -0.278 0.000 2.286 366 I HA -0.238 3.932 4.170 0.000 0.000 0.248 366 I C 2.161 178.172 176.117 -0.177 0.000 1.115 366 I CA 0.871 62.018 61.300 -0.255 0.000 1.392 366 I CB -0.372 37.420 38.000 -0.347 0.000 1.065 366 I HN 0.555 nan 8.210 nan 0.000 0.418 367 L N -0.236 120.855 121.223 -0.220 0.000 2.046 367 L HA -0.241 4.099 4.340 0.000 0.000 0.208 367 L C 2.451 179.261 176.870 -0.100 0.000 1.077 367 L CA 1.657 56.375 54.840 -0.205 0.000 0.747 367 L CB -1.033 40.835 42.059 -0.318 0.000 0.896 367 L HN 0.190 nan 8.230 nan 0.000 0.432 368 T N 0.439 114.937 114.554 -0.093 0.000 2.652 368 T HA -0.209 4.141 4.350 0.000 0.000 0.267 368 T C 1.892 176.574 174.700 -0.030 0.000 1.039 368 T CA 1.712 63.783 62.100 -0.049 0.000 1.153 368 T CB -0.292 68.544 68.868 -0.053 0.000 0.863 368 T HN 0.188 nan 8.240 nan 0.000 0.428 369 I N 0.744 121.286 120.570 -0.045 0.000 2.151 369 I HA -0.201 3.969 4.170 0.000 0.000 0.243 369 I C 2.373 178.495 176.117 0.009 0.000 1.080 369 I CA 1.403 62.689 61.300 -0.023 0.000 1.339 369 I CB -0.516 37.463 38.000 -0.035 0.000 1.039 369 I HN 0.198 nan 8.210 nan 0.000 0.409 370 L N 0.012 121.242 121.223 0.011 0.000 2.127 370 L HA -0.215 4.125 4.340 0.000 0.000 0.211 370 L C 2.622 179.548 176.870 0.093 0.000 1.089 370 L CA 1.476 56.357 54.840 0.068 0.000 0.757 370 L CB -0.759 41.338 42.059 0.064 0.000 0.899 370 L HN 0.310 nan 8.230 nan 0.000 0.434 371 T N -1.147 113.444 114.554 0.063 0.000 2.777 371 T HA -0.245 4.105 4.350 0.000 0.000 0.266 371 T C 1.765 176.536 174.700 0.118 0.000 1.040 371 T CA 1.460 63.612 62.100 0.087 0.000 1.141 371 T CB -0.085 68.822 68.868 0.065 0.000 0.868 371 T HN 0.371 nan 8.240 nan 0.000 0.444 372 E N 0.443 120.691 120.200 0.081 0.000 2.110 372 E HA -0.130 4.220 4.350 0.000 0.000 0.193 372 E C 2.135 178.804 176.600 0.115 0.000 0.988 372 E CA 0.927 57.368 56.400 0.069 0.000 0.804 372 E CB -0.057 29.643 29.700 0.000 0.000 0.745 372 E HN 0.271 nan 8.360 nan 0.000 0.458 373 V N 1.711 121.696 119.914 0.117 0.000 2.343 373 V HA -0.267 3.853 4.120 0.000 0.000 0.247 373 V C 2.094 178.314 176.094 0.211 0.000 1.051 373 V CA 1.836 64.230 62.300 0.157 0.000 1.036 373 V CB -0.693 31.239 31.823 0.181 0.000 0.654 373 V HN 0.321 nan 8.190 nan 0.000 0.451 374 N N -0.559 118.261 118.700 0.199 0.000 2.069 374 N HA -0.208 4.532 4.740 0.000 0.000 0.191 374 N C 1.742 177.363 175.510 0.185 0.000 1.031 374 N CA 1.836 54.993 53.050 0.178 0.000 0.852 374 N CB -0.525 38.044 38.487 0.137 0.000 1.018 374 N HN 0.610 nan 8.380 nan 0.000 0.423 375 Y N 2.459 122.796 120.300 0.061 0.000 2.049 375 Y HA -0.211 4.339 4.550 0.000 0.000 0.277 375 Y C 2.238 178.159 175.900 0.036 0.000 1.143 375 Y CA 1.678 59.803 58.100 0.041 0.000 1.115 375 Y CB -0.527 37.949 38.460 0.027 0.000 0.975 375 Y HN 0.005 nan 8.280 nan 0.000 0.487 376 E N -0.185 120.264 120.200 0.415 0.000 2.065 376 E HA -0.203 4.147 4.350 0.000 0.000 0.201 376 E C 2.354 179.038 176.600 0.140 0.000 1.016 376 E CA 1.937 58.482 56.400 0.241 0.000 0.818 376 E CB -0.913 28.858 29.700 0.119 0.000 0.749 376 E HN 0.438 nan 8.360 nan 0.000 0.453 377 V N 1.285 121.300 119.914 0.169 0.000 2.913 377 V HA -0.158 3.962 4.120 0.000 0.000 0.260 377 V C 2.281 178.466 176.094 0.152 0.000 1.098 377 V CA 1.467 63.881 62.300 0.190 0.000 1.121 377 V CB -0.421 31.596 31.823 0.322 0.000 0.714 377 V HN 0.133 nan 8.190 nan 0.000 0.487 378 S N -0.124 115.638 115.700 0.105 0.000 2.406 378 S HA -0.024 4.446 4.470 0.000 0.000 0.228 378 S C 1.008 175.606 174.600 -0.002 0.000 1.020 378 S CA 0.500 58.730 58.200 0.049 0.000 0.965 378 S CB -0.236 62.949 63.200 -0.025 0.000 0.798 378 S HN 0.649 nan 8.310 nan 0.000 0.488 382 M N 1.358 120.988 119.600 0.051 0.000 2.722 382 M HA -0.220 4.260 4.480 0.000 0.000 0.175 382 M C -0.386 175.958 176.300 0.074 0.000 1.116 382 M CA 0.846 56.175 55.300 0.049 0.000 0.661 382 M CB -0.927 31.695 32.600 0.037 0.000 1.168 382 M HN 0.323 nan 8.290 nan 0.000 0.800 383 G N 2.229 111.090 108.800 0.102 0.000 2.658 383 G HA2 0.858 4.818 3.960 0.000 0.000 0.292 383 G HA3 0.858 4.818 3.960 0.000 0.000 0.292 383 G C -1.423 173.610 174.900 0.222 0.000 1.320 383 G CA -0.894 44.307 45.100 0.167 0.000 0.933 383 G HN 0.456 nan 8.290 nan 0.000 0.476 384 K N -0.851 119.719 120.400 0.283 0.000 2.430 384 K HA 0.556 4.876 4.320 0.000 0.000 0.268 384 K C -1.221 175.618 176.600 0.399 0.000 1.043 384 K CA -0.836 55.669 56.287 0.363 0.000 0.899 384 K CB 2.647 35.275 32.500 0.214 0.000 1.472 384 K HN 0.500 nan 8.250 nan 0.000 0.451 385 Q N 1.407 121.470 119.800 0.438 0.000 2.323 385 Q HA 0.478 4.818 4.340 0.000 0.000 0.271 385 Q C -1.823 174.301 176.000 0.208 0.000 1.048 385 Q CA -0.759 55.219 55.803 0.293 0.000 0.792 385 Q CB 1.812 30.777 28.738 0.379 0.000 1.280 385 Q HN 0.472 nan 8.270 nan 0.000 0.441 386 M N 5.850 125.507 119.600 0.096 0.000 2.018 386 M HA 0.500 4.980 4.480 0.000 0.000 0.311 386 M C -2.642 173.661 176.300 0.006 0.000 0.928 386 M CA -2.019 53.318 55.300 0.062 0.000 0.911 386 M CB 1.662 34.285 32.600 0.040 0.000 1.447 386 M HN 0.323 nan 8.290 nan 0.000 0.407 387 P HA 0.172 nan 4.420 nan 0.000 0.272 387 P C -1.618 175.656 177.300 -0.044 0.000 1.223 387 P CA -0.194 62.846 63.100 -0.100 0.000 0.784 387 P CB 0.519 32.203 31.700 -0.027 0.000 0.923 388 Q N 2.697 122.453 119.800 -0.074 0.000 3.147 388 Q HA 0.274 4.614 4.340 0.000 0.000 0.224 388 Q C -2.682 173.337 176.000 0.031 0.000 0.901 388 Q CA -1.854 53.946 55.803 -0.006 0.000 0.729 388 Q CB 1.282 30.010 28.738 -0.017 0.000 1.363 388 Q HN 0.299 nan 8.270 nan 0.000 0.467 389 P HA 0.284 nan 4.420 nan 0.000 0.274 389 P C -0.666 176.743 177.300 0.182 0.000 1.231 389 P CA 0.013 63.200 63.100 0.145 0.000 0.790 389 P CB 1.826 33.628 31.700 0.170 0.000 0.951 393 T N -0.450 114.278 114.554 0.290 0.000 3.200 393 T HA 0.405 4.755 4.350 0.000 0.000 0.284 393 T C 0.113 174.978 174.700 0.276 0.000 1.009 393 T CA -0.211 61.997 62.100 0.182 0.000 0.907 393 T CB -0.382 68.581 68.868 0.158 0.000 1.120 393 T HN 0.652 nan 8.240 nan 0.000 0.534 394 L N 1.762 123.238 121.223 0.423 0.000 2.525 394 L HA 0.256 4.596 4.340 0.000 0.000 0.278 394 L C 1.481 178.482 176.870 0.219 0.000 1.218 394 L CA 0.035 55.031 54.840 0.260 0.000 0.878 394 L CB 0.399 42.548 42.059 0.150 0.000 1.127 394 L HN 0.228 nan 8.230 nan 0.000 0.492 395 R N 1.980 122.556 120.500 0.126 0.000 2.397 395 R HA 0.232 4.572 4.340 0.000 0.000 0.241 395 R C -0.215 176.125 176.300 0.066 0.000 0.914 395 R CA 0.057 56.217 56.100 0.099 0.000 1.071 395 R CB 0.477 30.824 30.300 0.078 0.000 1.116 395 R HN 0.579 nan 8.270 nan 0.000 0.524 396 K N 0.168 120.595 120.400 0.044 0.000 2.469 396 K HA 0.359 4.679 4.320 0.000 0.000 0.268 396 K C -0.896 175.690 176.600 -0.025 0.000 1.027 396 K CA -0.970 55.324 56.287 0.012 0.000 0.893 396 K CB 1.942 34.445 32.500 0.004 0.000 1.460 396 K HN -0.211 nan 8.250 nan 0.000 0.449 397 K N 1.542 121.915 120.400 -0.045 0.000 2.322 397 K HA 0.170 4.491 4.320 0.000 0.000 0.283 397 K C -0.670 175.858 176.600 -0.119 0.000 1.042 397 K CA -0.500 55.733 56.287 -0.091 0.000 0.958 397 K CB 0.511 32.965 32.500 -0.078 0.000 0.984 397 K HN 0.247 nan 8.250 nan 0.000 0.473 398 L N 5.185 126.294 121.223 -0.189 0.000 2.255 398 L HA 0.298 4.638 4.340 0.000 0.000 0.289 398 L C -0.911 175.719 176.870 -0.401 0.000 1.046 398 L CA -0.331 54.352 54.840 -0.262 0.000 0.816 398 L CB 1.225 43.106 42.059 -0.297 0.000 1.197 398 L HN 0.339 nan 8.230 nan 0.000 0.427 399 V N 6.148 125.870 119.914 -0.321 0.000 2.680 399 V HA 0.580 4.701 4.120 0.000 0.000 0.309 399 V C -1.178 174.811 176.094 -0.175 0.000 1.052 399 V CA -0.471 61.648 62.300 -0.301 0.000 0.908 399 V CB 1.900 33.646 31.823 -0.128 0.000 1.001 399 V HN 0.548 nan 8.190 nan 0.000 0.431 400 F N 7.355 127.290 119.950 -0.025 0.000 2.319 400 F HA 0.501 5.028 4.527 0.000 0.000 0.356 400 F C -1.775 174.013 175.800 -0.020 0.000 1.100 400 F CA -3.300 54.686 58.000 -0.022 0.000 1.220 400 F CB 0.277 39.263 39.000 -0.024 0.000 1.506 400 F HN 0.391 nan 8.300 nan 0.000 0.512 401 P HA 0.060 nan 4.420 nan 0.000 0.267 401 P C -0.004 177.336 177.300 0.067 0.000 1.200 401 P CA 0.220 63.369 63.100 0.082 0.000 0.772 401 P CB 1.773 33.507 31.700 0.056 0.000 0.855 402 S N 0.000 115.725 115.700 0.041 0.000 2.498 402 S HA 0.000 4.470 4.470 0.000 0.000 0.327 402 S CA 0.000 58.214 58.200 0.024 0.000 1.107 402 S CB 0.000 63.214 63.200 0.023 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517