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 3aji_1_D DATA FIRST_RESID 336 DATA SEQUENCE MDRRQKRLIF STITSKMNLS EEVDLEDYVA RPDKISGADI NSICQESGML DATA SEQUENCE AVRENRYIVL AKDFEKAYKT VIK 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 336 M HA 0.000 nan 4.480 nan 0.000 0.000 336 M C 0.000 176.335 176.300 0.059 0.000 0.000 336 M CA 0.000 55.331 55.300 0.052 0.000 0.000 336 M CB 0.000 32.628 32.600 0.046 0.000 0.000 337 D N 1.857 122.287 120.400 0.049 0.000 2.487 337 D HA 0.094 4.734 4.640 0.000 0.000 0.243 337 D C 0.781 177.116 176.300 0.059 0.000 1.154 337 D CA 0.577 54.604 54.000 0.046 0.000 0.876 337 D CB 1.223 42.044 40.800 0.036 0.000 1.161 337 D HN 0.716 nan 8.370 nan 0.000 0.478 338 R N 3.783 124.315 120.500 0.054 0.000 2.103 338 R HA -0.204 4.136 4.340 0.000 0.000 0.242 338 R C 2.290 178.626 176.300 0.060 0.000 1.142 338 R CA 1.608 57.743 56.100 0.059 0.000 0.960 338 R CB 0.006 30.328 30.300 0.036 0.000 0.858 338 R HN 0.506 nan 8.270 nan 0.000 0.439 339 R N -0.241 120.286 120.500 0.045 0.000 2.092 339 R HA -0.182 4.158 4.340 0.000 0.000 0.231 339 R C 2.241 178.575 176.300 0.056 0.000 1.119 339 R CA 1.820 57.946 56.100 0.043 0.000 0.970 339 R CB -0.084 30.234 30.300 0.029 0.000 0.864 339 R HN 0.170 nan 8.270 nan 0.000 0.440 340 Q N 1.007 120.841 119.800 0.057 0.000 2.046 340 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 340 Q C 1.789 177.840 176.000 0.084 0.000 0.975 340 Q CA 1.926 57.763 55.803 0.056 0.000 0.836 340 Q CB -0.081 28.683 28.738 0.044 0.000 0.896 340 Q HN 0.174 nan 8.270 nan 0.000 0.428 341 K N -0.224 120.247 120.400 0.117 0.000 2.059 341 K HA -0.239 4.081 4.320 0.000 0.000 0.212 341 K C 2.228 179.029 176.600 0.334 0.000 1.050 341 K CA 1.812 58.226 56.287 0.211 0.000 0.927 341 K CB -0.201 32.440 32.500 0.234 0.000 0.714 341 K HN 0.148 nan 8.250 nan 0.000 0.447 342 R N 0.310 120.945 120.500 0.224 0.000 2.073 342 R HA -0.079 4.261 4.340 0.000 0.000 0.229 342 R C 2.280 178.683 176.300 0.172 0.000 1.120 342 R CA 0.916 57.135 56.100 0.198 0.000 0.967 342 R CB -0.219 30.131 30.300 0.084 0.000 0.862 342 R HN 0.240 nan 8.270 nan 0.000 0.436 343 L N 1.339 122.631 121.223 0.115 0.000 2.042 343 L HA -0.182 4.158 4.340 0.000 0.000 0.210 343 L C 2.056 178.973 176.870 0.078 0.000 1.076 343 L CA 1.767 56.655 54.840 0.079 0.000 0.749 343 L CB -0.649 41.442 42.059 0.053 0.000 0.893 343 L HN 0.316 nan 8.230 nan 0.000 0.432 344 I N -1.171 119.441 120.570 0.070 0.000 2.113 344 I HA -0.357 3.813 4.170 0.000 0.000 0.238 344 I C 2.454 178.576 176.117 0.009 0.000 1.070 344 I CA 1.315 62.617 61.300 0.004 0.000 1.332 344 I CB -0.568 37.394 38.000 -0.063 0.000 1.044 344 I HN 0.063 nan 8.210 nan 0.000 0.402 345 F N 0.784 120.761 119.950 0.044 0.000 2.085 345 F HA -0.374 4.153 4.527 0.000 0.000 0.299 345 F C 3.036 178.851 175.800 0.025 0.000 1.096 345 F CA 2.274 60.300 58.000 0.045 0.000 1.227 345 F CB -0.591 38.433 39.000 0.039 0.000 0.983 345 F HN 0.068 nan 8.300 nan 0.000 0.482 346 S N -0.917 114.915 115.700 0.221 0.000 2.356 346 S HA -0.191 4.279 4.470 0.000 0.000 0.223 346 S C 2.101 176.750 174.600 0.081 0.000 1.032 346 S CA 2.048 60.322 58.200 0.122 0.000 1.005 346 S CB -0.601 62.653 63.200 0.090 0.000 0.867 346 S HN 0.389 nan 8.310 nan 0.000 0.449 347 T N 2.596 117.188 114.554 0.064 0.000 2.708 347 T HA -0.012 4.338 4.350 0.000 0.000 0.266 347 T C 1.747 176.471 174.700 0.040 0.000 1.037 347 T CA 1.731 63.856 62.100 0.041 0.000 1.146 347 T CB -0.413 68.470 68.868 0.026 0.000 0.865 347 T HN 0.427 nan 8.240 nan 0.000 0.435 348 I N 1.667 122.260 120.570 0.038 0.000 2.133 348 I HA -0.153 4.017 4.170 0.000 0.000 0.238 348 I C 2.899 179.060 176.117 0.073 0.000 1.074 348 I CA 1.588 62.912 61.300 0.040 0.000 1.342 348 I CB -0.989 37.021 38.000 0.016 0.000 1.053 348 I HN 0.344 nan 8.210 nan 0.000 0.404 349 T N -2.190 112.432 114.554 0.113 0.000 3.052 349 T HA -0.091 4.260 4.350 0.000 0.000 0.270 349 T C 1.760 176.514 174.700 0.091 0.000 1.147 349 T CA 1.268 63.451 62.100 0.138 0.000 1.089 349 T CB -0.440 68.520 68.868 0.153 0.000 0.875 349 T HN 0.162 nan 8.240 nan 0.000 0.541 350 S N 0.889 116.630 115.700 0.068 0.000 2.447 350 S HA 0.059 4.529 4.470 0.000 0.000 0.233 350 S C 1.823 176.451 174.600 0.046 0.000 1.006 350 S CA 0.488 58.718 58.200 0.049 0.000 0.957 350 S CB -0.113 63.110 63.200 0.039 0.000 0.773 350 S HN 0.400 nan 8.310 nan 0.000 0.507 351 K N 0.448 120.877 120.400 0.049 0.000 2.417 351 K HA 0.299 4.619 4.320 0.000 0.000 0.196 351 K C 0.178 176.808 176.600 0.050 0.000 1.023 351 K CA 0.123 56.435 56.287 0.042 0.000 1.122 351 K CB 0.061 32.581 32.500 0.033 0.000 0.850 351 K HN 0.420 nan 8.250 nan 0.000 0.521 352 M N -0.111 119.530 119.600 0.068 0.000 2.613 352 M HA 0.182 4.662 4.480 0.000 0.000 0.301 352 M C -0.043 176.303 176.300 0.076 0.000 1.205 352 M CA -0.750 54.599 55.300 0.082 0.000 0.950 352 M CB 0.991 33.666 32.600 0.125 0.000 1.585 352 M HN -0.220 nan 8.290 nan 0.000 0.490 353 N N 1.201 119.948 118.700 0.078 0.000 2.511 353 N HA 0.554 5.294 4.740 0.000 0.000 0.249 353 N C -2.116 173.443 175.510 0.083 0.000 0.971 353 N CA -0.263 52.825 53.050 0.063 0.000 0.938 353 N CB 0.610 39.126 38.487 0.048 0.000 1.131 353 N HN 0.435 nan 8.380 nan 0.000 0.505 354 L N 1.632 122.904 121.223 0.082 0.000 2.342 354 L HA 0.541 4.881 4.340 0.000 0.000 0.271 354 L C 0.160 177.060 176.870 0.048 0.000 1.008 354 L CA -0.732 54.170 54.840 0.104 0.000 0.818 354 L CB 1.813 43.941 42.059 0.116 0.000 1.296 354 L HN 0.628 nan 8.230 nan 0.000 0.427 355 S N 0.201 115.925 115.700 0.040 0.000 2.549 355 S HA 0.109 4.580 4.470 0.000 0.000 0.283 355 S C 0.864 175.468 174.600 0.006 0.000 1.320 355 S CA -0.545 57.657 58.200 0.003 0.000 1.058 355 S CB 0.869 64.059 63.200 -0.016 0.000 0.882 355 S HN 0.572 nan 8.310 nan 0.000 0.498 356 E N 1.651 121.848 120.200 -0.005 0.000 2.253 356 E HA -0.212 4.138 4.350 0.000 0.000 0.202 356 E C 1.988 178.582 176.600 -0.011 0.000 1.014 356 E CA 1.787 58.182 56.400 -0.007 0.000 0.823 356 E CB -0.193 29.500 29.700 -0.011 0.000 0.736 356 E HN 0.944 nan 8.360 nan 0.000 0.478 357 E N 0.078 120.273 120.200 -0.009 0.000 2.447 357 E HA -0.007 4.343 4.350 0.000 0.000 0.195 357 E C 0.558 177.149 176.600 -0.015 0.000 1.028 357 E CA 0.006 56.398 56.400 -0.013 0.000 0.876 357 E CB -0.194 29.500 29.700 -0.010 0.000 0.885 357 E HN -0.040 nan 8.360 nan 0.000 0.500 358 V N 2.638 122.548 119.914 -0.007 0.000 2.788 358 V HA -0.022 4.098 4.120 0.000 0.000 0.307 358 V C 0.005 176.056 176.094 -0.071 0.000 1.069 358 V CA 0.853 63.141 62.300 -0.020 0.000 1.173 358 V CB 0.597 32.401 31.823 -0.032 0.000 0.925 358 V HN 0.200 nan 8.190 nan 0.000 0.492 359 D N 3.425 123.768 120.400 -0.094 0.000 2.473 359 D HA 0.300 4.940 4.640 0.000 0.000 0.253 359 D C 0.590 176.780 176.300 -0.183 0.000 1.233 359 D CA -0.478 53.444 54.000 -0.131 0.000 0.908 359 D CB 1.293 42.017 40.800 -0.126 0.000 1.170 359 D HN 0.343 nan 8.370 nan 0.000 0.558 360 L N 2.283 123.381 121.223 -0.208 0.000 2.456 360 L HA -0.042 4.298 4.340 0.000 0.000 0.224 360 L C 1.796 178.473 176.870 -0.321 0.000 1.148 360 L CA 0.550 55.229 54.840 -0.268 0.000 0.825 360 L CB -0.085 41.780 42.059 -0.325 0.000 0.937 360 L HN 0.385 nan 8.230 nan 0.000 0.450 361 E N 0.715 120.761 120.200 -0.257 0.000 2.204 361 E HA -0.202 4.148 4.350 0.000 0.000 0.194 361 E C 1.549 177.957 176.600 -0.320 0.000 0.989 361 E CA 0.976 57.232 56.400 -0.240 0.000 0.824 361 E CB 0.006 29.607 29.700 -0.165 0.000 0.756 361 E HN 0.317 nan 8.360 nan 0.000 0.477 362 D N -1.163 118.965 120.400 -0.454 0.000 2.178 362 D HA -0.151 4.489 4.640 0.000 0.000 0.201 362 D C 1.287 177.125 176.300 -0.770 0.000 0.980 362 D CA 1.044 54.681 54.000 -0.607 0.000 0.842 362 D CB -0.108 40.204 40.800 -0.813 0.000 0.948 362 D HN 0.398 nan 8.370 nan 0.000 0.472 363 Y N -0.228 119.831 120.300 -0.402 0.000 2.262 363 Y HA -0.013 4.538 4.550 0.000 0.000 0.295 363 Y C 2.518 178.208 175.900 -0.350 0.000 1.121 363 Y CA 0.055 57.849 58.100 -0.510 0.000 1.144 363 Y CB -0.594 37.510 38.460 -0.592 0.000 1.043 363 Y HN -0.234 nan 8.280 nan 0.000 0.528 364 V N 0.436 120.161 119.914 -0.315 0.000 2.439 364 V HA -0.375 3.745 4.120 0.000 0.000 0.253 364 V C 2.265 178.323 176.094 -0.061 0.000 1.074 364 V CA 2.001 64.215 62.300 -0.143 0.000 1.076 364 V CB -1.195 30.544 31.823 -0.140 0.000 0.664 364 V HN 0.500 nan 8.190 nan 0.000 0.461 365 A N -0.989 121.757 122.820 -0.123 0.000 2.218 365 A HA 0.095 4.415 4.320 0.000 0.000 0.209 365 A C 1.299 178.849 177.584 -0.056 0.000 1.168 365 A CA -0.043 51.946 52.037 -0.081 0.000 0.804 365 A CB -0.217 18.720 19.000 -0.105 0.000 0.834 365 A HN 0.498 nan 8.150 nan 0.000 0.482 366 R N 0.932 121.395 120.500 -0.061 0.000 2.643 366 R HA 0.174 4.514 4.340 0.000 0.000 0.270 366 R C -2.187 174.147 176.300 0.057 0.000 1.061 366 R CA -1.048 55.045 56.100 -0.011 0.000 1.107 366 R CB 0.290 30.584 30.300 -0.010 0.000 0.999 366 R HN 0.166 nan 8.270 nan 0.000 0.460 367 P HA 0.121 nan 4.420 nan 0.000 0.219 367 P C -1.318 176.038 177.300 0.093 0.000 1.832 367 P CA -0.050 63.088 63.100 0.063 0.000 1.014 367 P CB 0.414 32.139 31.700 0.041 0.000 1.939 368 D N 1.665 122.146 120.400 0.135 0.000 2.502 368 D HA 0.222 4.862 4.640 0.000 0.000 0.249 368 D C 0.014 176.384 176.300 0.117 0.000 1.092 368 D CA -0.436 53.651 54.000 0.145 0.000 0.839 368 D CB 2.302 43.244 40.800 0.235 0.000 1.264 368 D HN 0.066 nan 8.370 nan 0.000 0.511 369 K N 2.022 122.468 120.400 0.077 0.000 2.379 369 K HA 0.426 4.746 4.320 0.000 0.000 0.284 369 K C 0.172 176.806 176.600 0.057 0.000 1.044 369 K CA 0.001 56.325 56.287 0.061 0.000 0.974 369 K CB 0.641 33.165 32.500 0.040 0.000 0.962 369 K HN 0.481 nan 8.250 nan 0.000 0.474 370 I N -1.133 119.475 120.570 0.063 0.000 2.918 370 I HA 0.414 4.584 4.170 0.000 0.000 0.301 370 I C -0.465 175.670 176.117 0.030 0.000 1.312 370 I CA -0.894 60.432 61.300 0.044 0.000 1.007 370 I CB 2.165 40.206 38.000 0.068 0.000 1.281 370 I HN 0.553 nan 8.210 nan 0.000 0.440 371 S N 2.536 118.237 115.700 0.001 0.000 2.730 371 S HA 0.597 5.067 4.470 0.000 0.000 0.284 371 S C 1.053 175.632 174.600 -0.036 0.000 1.153 371 S CA 0.057 58.250 58.200 -0.011 0.000 0.995 371 S CB 1.303 64.492 63.200 -0.018 0.000 1.058 371 S HN 1.071 nan 8.310 nan 0.000 0.552 372 G N 0.178 108.955 108.800 -0.038 0.000 2.422 372 G HA2 0.130 4.090 3.960 0.000 0.000 0.218 372 G HA3 0.130 4.090 3.960 0.000 0.000 0.218 372 G C 1.470 176.324 174.900 -0.076 0.000 1.140 372 G CA 0.700 45.763 45.100 -0.062 0.000 0.775 372 G HN 1.061 nan 8.290 nan 0.000 0.545 373 A N 1.560 124.347 122.820 -0.055 0.000 1.845 373 A HA -0.087 4.233 4.320 0.000 0.000 0.215 373 A C 2.100 179.641 177.584 -0.071 0.000 1.195 373 A CA 2.030 54.034 52.037 -0.054 0.000 0.616 373 A CB -0.629 18.347 19.000 -0.040 0.000 0.832 373 A HN 0.256 nan 8.150 nan 0.000 0.443 374 D N 0.028 120.387 120.400 -0.069 0.000 2.133 374 D HA -0.184 4.456 4.640 0.000 0.000 0.192 374 D C 1.877 178.105 176.300 -0.119 0.000 1.001 374 D CA 1.638 55.590 54.000 -0.081 0.000 0.844 374 D CB -0.394 40.366 40.800 -0.065 0.000 0.944 374 D HN 0.550 nan 8.370 nan 0.000 0.447 375 I N 0.871 121.330 120.570 -0.185 0.000 2.163 375 I HA -0.233 3.937 4.170 0.000 0.000 0.240 375 I C 2.332 178.289 176.117 -0.266 0.000 1.081 375 I CA 0.701 61.771 61.300 -0.384 0.000 1.353 375 I CB -0.315 37.296 38.000 -0.647 0.000 1.054 375 I HN -0.048 nan 8.210 nan 0.000 0.407 376 N N 0.862 119.456 118.700 -0.178 0.000 2.137 376 N HA -0.184 4.556 4.740 0.000 0.000 0.190 376 N C 1.932 177.395 175.510 -0.079 0.000 1.017 376 N CA 1.749 54.734 53.050 -0.109 0.000 0.859 376 N CB -0.070 38.372 38.487 -0.075 0.000 1.002 376 N HN 0.200 nan 8.380 nan 0.000 0.428 377 S N 0.686 116.338 115.700 -0.080 0.000 2.365 377 S HA -0.083 4.387 4.470 0.000 0.000 0.225 377 S C 2.091 176.658 174.600 -0.056 0.000 1.039 377 S CA 1.048 59.210 58.200 -0.064 0.000 1.033 377 S CB -0.169 62.991 63.200 -0.066 0.000 0.887 377 S HN 0.360 nan 8.310 nan 0.000 0.447 378 I N 0.555 121.097 120.570 -0.047 0.000 2.315 378 I HA -0.190 3.980 4.170 0.000 0.000 0.248 378 I C 2.303 178.418 176.117 -0.003 0.000 1.117 378 I CA 0.679 61.977 61.300 -0.003 0.000 1.404 378 I CB -0.365 37.700 38.000 0.108 0.000 1.071 378 I HN 0.377 nan 8.210 nan 0.000 0.419 379 C N 0.433 119.754 119.300 0.034 0.000 2.446 379 C HA -0.148 4.312 4.460 0.000 0.000 0.277 379 C C 2.848 177.834 174.990 -0.007 0.000 1.275 379 C CA 0.758 59.824 59.018 0.080 0.000 1.727 379 C CB -1.046 26.750 27.740 0.092 0.000 2.010 379 C HN 0.524 nan 8.230 nan 0.000 0.486 380 Q N 0.796 120.580 119.800 -0.027 0.000 2.046 380 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 380 Q C 2.101 178.066 176.000 -0.059 0.000 0.975 380 Q CA 1.795 57.577 55.803 -0.034 0.000 0.836 380 Q CB -0.279 28.439 28.738 -0.034 0.000 0.896 380 Q HN 0.632 nan 8.270 nan 0.000 0.428 381 E N 0.815 120.971 120.200 -0.074 0.000 2.038 381 E HA -0.178 4.172 4.350 0.000 0.000 0.195 381 E C 1.941 178.458 176.600 -0.138 0.000 1.000 381 E CA 1.914 58.259 56.400 -0.091 0.000 0.803 381 E CB -0.306 29.343 29.700 -0.084 0.000 0.750 381 E HN 0.182 nan 8.360 nan 0.000 0.448 382 S N -0.363 115.199 115.700 -0.231 0.000 2.359 382 S HA -0.165 4.305 4.470 0.000 0.000 0.223 382 S C 2.001 176.472 174.600 -0.215 0.000 1.039 382 S CA 1.341 59.312 58.200 -0.383 0.000 1.042 382 S CB -1.051 61.561 63.200 -0.981 0.000 0.915 382 S HN 0.586 nan 8.310 nan 0.000 0.439 383 G N 0.399 109.118 108.800 -0.135 0.000 2.462 383 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 383 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 383 G C 1.358 176.237 174.900 -0.034 0.000 1.121 383 G CA 1.132 46.208 45.100 -0.041 0.000 0.758 383 G HN 0.361 nan 8.290 nan 0.000 0.559 384 M N -0.328 119.238 119.600 -0.056 0.000 2.248 384 M HA 0.307 4.787 4.480 0.000 0.000 0.265 384 M C 1.907 178.163 176.300 -0.073 0.000 1.079 384 M CA 0.611 55.879 55.300 -0.054 0.000 1.150 384 M CB -0.233 32.335 32.600 -0.053 0.000 1.366 384 M HN 0.131 nan 8.290 nan 0.000 0.433 385 L N 0.029 121.200 121.223 -0.087 0.000 2.675 385 L HA 0.248 4.588 4.340 0.000 0.000 0.238 385 L C 1.346 178.143 176.870 -0.122 0.000 1.155 385 L CA 0.912 55.692 54.840 -0.100 0.000 0.881 385 L CB -0.886 41.114 42.059 -0.098 0.000 1.008 385 L HN 0.272 nan 8.230 nan 0.000 0.443 386 A N -1.743 121.018 122.820 -0.099 0.000 1.983 386 A HA 0.081 4.401 4.320 0.000 0.000 0.207 386 A C 1.901 179.366 177.584 -0.199 0.000 1.412 386 A CA 0.742 52.731 52.037 -0.080 0.000 0.750 386 A CB -0.745 18.337 19.000 0.136 0.000 1.047 386 A HN 0.099 nan 8.150 nan 0.000 0.504 387 V N 1.005 120.874 119.914 -0.075 0.000 2.828 387 V HA -0.208 3.912 4.120 0.000 0.000 0.260 387 V C 2.479 178.504 176.094 -0.114 0.000 1.101 387 V CA 2.736 64.997 62.300 -0.065 0.000 1.123 387 V CB -0.820 30.988 31.823 -0.024 0.000 0.704 387 V HN 0.668 nan 8.190 nan 0.000 0.493 388 R N 0.757 121.169 120.500 -0.146 0.000 2.057 388 R HA -0.142 4.198 4.340 0.000 0.000 0.229 388 R C 2.297 178.489 176.300 -0.180 0.000 1.136 388 R CA 2.469 58.486 56.100 -0.138 0.000 0.952 388 R CB -0.781 29.447 30.300 -0.120 0.000 0.848 388 R HN 0.655 nan 8.270 nan 0.000 0.430 389 E N -0.621 119.405 120.200 -0.290 0.000 2.028 389 E HA -0.082 4.268 4.350 0.000 0.000 0.191 389 E C -0.160 176.293 176.600 -0.243 0.000 0.988 389 E CA 1.191 57.417 56.400 -0.290 0.000 0.799 389 E CB 0.149 29.631 29.700 -0.363 0.000 0.755 389 E HN 0.389 nan 8.360 nan 0.000 0.447 390 N N -1.497 116.995 118.700 -0.348 0.000 3.229 390 N HA 0.298 5.038 4.740 0.000 0.000 0.315 390 N C -1.215 174.209 175.510 -0.144 0.000 1.520 390 N CA -0.805 52.176 53.050 -0.114 0.000 0.769 390 N CB 0.947 39.484 38.487 0.082 0.000 1.766 390 N HN -0.174 nan 8.380 nan 0.000 0.618 391 R N -0.189 120.342 120.500 0.052 0.000 2.541 391 R HA 0.568 4.908 4.340 0.000 0.000 0.263 391 R C -0.948 175.556 176.300 0.340 0.000 1.112 391 R CA -0.249 55.903 56.100 0.087 0.000 1.170 391 R CB 0.080 30.426 30.300 0.077 0.000 1.167 391 R HN 0.604 nan 8.270 nan 0.000 0.582 392 Y N -1.008 119.294 120.300 0.003 0.000 3.059 392 Y HA 0.510 5.060 4.550 0.000 0.000 0.301 392 Y C -0.679 175.230 175.900 0.015 0.000 1.677 392 Y CA -1.304 56.800 58.100 0.008 0.000 1.079 392 Y CB 2.055 40.517 38.460 0.003 0.000 1.534 392 Y HN 0.250 nan 8.280 nan 0.000 0.473 393 I N 1.373 121.990 120.570 0.079 0.000 2.743 393 I HA 0.348 4.518 4.170 0.000 0.000 0.292 393 I C -1.941 174.170 176.117 -0.010 0.000 1.343 393 I CA -0.605 60.695 61.300 -0.000 0.000 1.038 393 I CB 1.719 39.672 38.000 -0.079 0.000 1.311 393 I HN 0.279 nan 8.210 nan 0.000 0.426 394 V N 7.138 127.100 119.914 0.080 0.000 2.530 394 V HA 0.341 4.461 4.120 0.000 0.000 0.282 394 V C 0.648 176.819 176.094 0.128 0.000 1.048 394 V CA -0.235 62.146 62.300 0.136 0.000 0.997 394 V CB 1.056 32.985 31.823 0.177 0.000 0.987 394 V HN 0.528 nan 8.190 nan 0.000 0.477 395 L N 3.396 124.692 121.223 0.121 0.000 2.347 395 L HA 0.582 4.922 4.340 0.000 0.000 0.268 395 L C 1.664 178.675 176.870 0.236 0.000 1.019 395 L CA -0.592 54.313 54.840 0.109 0.000 0.806 395 L CB 0.936 43.013 42.059 0.030 0.000 1.339 395 L HN 0.638 nan 8.230 nan 0.000 0.463 396 A N 0.090 123.033 122.820 0.205 0.000 2.015 396 A HA -0.129 4.191 4.320 0.000 0.000 0.219 396 A C 1.998 179.736 177.584 0.258 0.000 1.163 396 A CA 1.499 53.705 52.037 0.281 0.000 0.646 396 A CB -0.496 18.615 19.000 0.186 0.000 0.806 396 A HN 0.844 nan 8.150 nan 0.000 0.448 397 K N -0.523 119.981 120.400 0.173 0.000 2.167 397 K HA -0.083 4.237 4.320 0.000 0.000 0.203 397 K C 0.821 177.475 176.600 0.089 0.000 1.052 397 K CA 1.175 57.544 56.287 0.137 0.000 0.956 397 K CB -0.315 32.255 32.500 0.115 0.000 0.735 397 K HN 0.179 nan 8.250 nan 0.000 0.451 398 D N 1.279 121.715 120.400 0.059 0.000 2.116 398 D HA -0.172 4.468 4.640 0.000 0.000 0.193 398 D C 1.736 177.877 176.300 -0.264 0.000 0.998 398 D CA 1.291 55.239 54.000 -0.088 0.000 0.836 398 D CB -0.403 40.330 40.800 -0.112 0.000 0.951 398 D HN 0.231 nan 8.370 nan 0.000 0.449 399 F N 1.155 121.105 119.950 0.000 0.000 2.186 399 F HA -0.060 4.467 4.527 0.000 0.000 0.299 399 F C 2.532 178.208 175.800 -0.207 0.000 1.090 399 F CA 0.766 58.679 58.000 -0.144 0.000 1.307 399 F CB -0.019 38.825 39.000 -0.260 0.000 1.019 399 F HN -0.136 nan 8.300 nan 0.000 0.489 400 E N 0.182 120.451 120.200 0.115 0.000 2.208 400 E HA -0.166 4.184 4.350 0.000 0.000 0.193 400 E C 2.032 178.718 176.600 0.143 0.000 0.988 400 E CA 0.692 57.205 56.400 0.189 0.000 0.828 400 E CB -0.029 29.817 29.700 0.243 0.000 0.763 400 E HN 0.154 nan 8.360 nan 0.000 0.478 401 K N 1.131 121.571 120.400 0.068 0.000 1.991 401 K HA 0.021 4.341 4.320 0.000 0.000 0.207 401 K C 1.947 178.564 176.600 0.029 0.000 1.045 401 K CA 1.471 57.785 56.287 0.045 0.000 0.937 401 K CB -0.764 31.741 32.500 0.008 0.000 0.720 401 K HN 0.013 nan 8.250 nan 0.000 0.438 402 A N -0.112 122.690 122.820 -0.029 0.000 1.940 402 A HA -0.259 4.061 4.320 0.000 0.000 0.221 402 A C 2.301 179.894 177.584 0.016 0.000 1.190 402 A CA 2.105 54.116 52.037 -0.043 0.000 0.647 402 A CB -1.192 17.735 19.000 -0.121 0.000 0.821 402 A HN 0.525 nan 8.150 nan 0.000 0.457 403 Y N 0.620 120.894 120.300 -0.043 0.000 2.128 403 Y HA -0.221 4.330 4.550 0.000 0.000 0.284 403 Y C 2.197 178.129 175.900 0.053 0.000 1.154 403 Y CA 2.466 60.579 58.100 0.021 0.000 1.149 403 Y CB -0.147 38.338 38.460 0.042 0.000 0.976 403 Y HN 0.343 nan 8.280 nan 0.000 0.505 404 K N -1.398 119.118 120.400 0.194 0.000 2.366 404 K HA -0.015 4.305 4.320 0.000 0.000 0.198 404 K C 1.872 178.485 176.600 0.022 0.000 1.044 404 K CA 1.199 57.562 56.287 0.127 0.000 0.973 404 K CB -0.014 32.586 32.500 0.167 0.000 0.767 404 K HN 0.197 nan 8.250 nan 0.000 0.475 405 T N 0.582 115.134 114.554 -0.003 0.000 2.684 405 T HA -0.068 4.282 4.350 0.000 0.000 0.253 405 T C 1.947 176.611 174.700 -0.060 0.000 1.057 405 T CA 0.912 62.998 62.100 -0.025 0.000 1.162 405 T CB -0.165 68.687 68.868 -0.026 0.000 0.868 405 T HN -0.122 nan 8.240 nan 0.000 0.409 406 V N 1.054 120.914 119.914 -0.089 0.000 2.380 406 V HA -0.075 4.045 4.120 0.000 0.000 0.251 406 V C 0.832 176.833 176.094 -0.155 0.000 1.063 406 V CA 1.153 63.383 62.300 -0.116 0.000 1.055 406 V CB -0.399 31.350 31.823 -0.123 0.000 0.657 406 V HN 0.353 nan 8.190 nan 0.000 0.455 407 I N 1.307 121.735 120.570 -0.236 0.000 2.307 407 I HA 0.469 4.639 4.170 0.000 0.000 0.287 407 I C 0.146 176.196 176.117 -0.111 0.000 1.054 407 I CA 0.037 61.198 61.300 -0.231 0.000 1.218 407 I CB 0.225 37.941 38.000 -0.473 0.000 1.398 407 I HN 0.107 nan 8.210 nan 0.000 0.475 408 K N 0.000 120.361 120.400 -0.064 0.000 2.780 408 K HA 0.000 4.320 4.320 0.000 0.000 0.191 408 K CA 0.000 56.270 56.287 -0.027 0.000 0.838 408 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 408 K HN 0.000 nan 8.250 nan 0.000 0.543