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 2dwz_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 0.000 176.324 176.300 0.039 0.000 0.000 336 M CA 0.000 55.319 55.300 0.031 0.000 0.000 336 M CB 0.000 32.619 32.600 0.032 0.000 0.000 337 D N 1.765 122.186 120.400 0.034 0.000 2.389 337 D HA 0.189 4.828 4.640 -0.001 0.000 0.247 337 D C 0.924 177.251 176.300 0.045 0.000 1.128 337 D CA -0.316 53.705 54.000 0.034 0.000 0.884 337 D CB 1.206 42.021 40.800 0.025 0.000 1.194 337 D HN 0.869 nan 8.370 nan 0.000 0.441 338 R N 1.918 122.445 120.500 0.046 0.000 2.208 338 R HA -0.335 4.004 4.340 -0.001 0.000 0.262 338 R C 1.987 178.320 176.300 0.055 0.000 1.166 338 R CA 2.036 58.168 56.100 0.053 0.000 0.987 338 R CB -0.083 30.237 30.300 0.032 0.000 0.887 338 R HN 0.594 nan 8.270 nan 0.000 0.459 339 R N -0.271 120.253 120.500 0.040 0.000 2.070 339 R HA -0.156 4.184 4.340 -0.001 0.000 0.232 339 R C 2.354 178.684 176.300 0.050 0.000 1.138 339 R CA 1.907 58.030 56.100 0.037 0.000 0.936 339 R CB -0.155 30.160 30.300 0.025 0.000 0.839 339 R HN 0.291 nan 8.270 nan 0.000 0.429 340 Q N 0.592 120.419 119.800 0.046 0.000 2.181 340 Q HA -0.215 4.124 4.340 -0.001 0.000 0.205 340 Q C 1.913 177.954 176.000 0.068 0.000 0.980 340 Q CA 1.500 57.330 55.803 0.045 0.000 0.862 340 Q CB -0.192 28.565 28.738 0.033 0.000 0.905 340 Q HN 0.344 nan 8.270 nan 0.000 0.429 341 K N 0.648 121.104 120.400 0.093 0.000 2.057 341 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 341 K C 2.140 178.888 176.600 0.247 0.000 1.049 341 K CA 1.213 57.594 56.287 0.158 0.000 0.931 341 K CB -0.042 32.566 32.500 0.180 0.000 0.714 341 K HN -0.004 nan 8.250 nan 0.000 0.440 342 R N 0.604 121.211 120.500 0.178 0.000 2.081 342 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 342 R C 2.288 178.683 176.300 0.159 0.000 1.131 342 R CA 1.258 57.458 56.100 0.166 0.000 0.960 342 R CB -0.192 30.151 30.300 0.071 0.000 0.856 342 R HN 0.240 nan 8.270 nan 0.000 0.436 343 L N 0.368 121.654 121.223 0.105 0.000 2.141 343 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 343 L C 2.302 179.215 176.870 0.073 0.000 1.094 343 L CA 0.983 55.868 54.840 0.076 0.000 0.763 343 L CB -0.219 41.869 42.059 0.048 0.000 0.908 343 L HN 0.286 nan 8.230 nan 0.000 0.437 344 I N -1.379 119.230 120.570 0.065 0.000 2.353 344 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 344 I C 2.298 178.406 176.117 -0.013 0.000 1.119 344 I CA 1.274 62.571 61.300 -0.005 0.000 1.417 344 I CB -0.175 37.783 38.000 -0.070 0.000 1.078 344 I HN 0.088 nan 8.210 nan 0.000 0.421 345 F N 1.304 121.277 119.950 0.040 0.000 2.113 345 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 345 F C 2.994 178.813 175.800 0.032 0.000 1.103 345 F CA 1.903 59.929 58.000 0.044 0.000 1.248 345 F CB -0.272 38.748 39.000 0.034 0.000 0.999 345 F HN 0.106 nan 8.300 nan 0.000 0.475 346 S N -1.218 114.613 115.700 0.218 0.000 2.368 346 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 346 S C 1.957 176.612 174.600 0.093 0.000 1.030 346 S CA 1.665 59.940 58.200 0.125 0.000 0.999 346 S CB -1.132 62.116 63.200 0.081 0.000 0.844 346 S HN 0.312 nan 8.310 nan 0.000 0.459 347 T N 3.173 117.770 114.554 0.073 0.000 2.595 347 T HA -0.003 4.347 4.350 -0.001 0.000 0.264 347 T C 1.774 176.503 174.700 0.047 0.000 1.058 347 T CA 1.861 63.989 62.100 0.046 0.000 1.166 347 T CB -0.626 68.257 68.868 0.026 0.000 0.863 347 T HN 0.411 nan 8.240 nan 0.000 0.415 348 I N 1.615 122.210 120.570 0.042 0.000 2.208 348 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 348 I C 2.779 178.947 176.117 0.085 0.000 1.097 348 I CA 1.664 62.990 61.300 0.042 0.000 1.363 348 I CB -0.790 37.215 38.000 0.007 0.000 1.051 348 I HN 0.425 nan 8.210 nan 0.000 0.413 349 T N -2.126 112.510 114.554 0.135 0.000 3.113 349 T HA -0.043 4.307 4.350 -0.001 0.000 0.263 349 T C 1.829 176.594 174.700 0.110 0.000 1.143 349 T CA 0.805 63.003 62.100 0.165 0.000 1.090 349 T CB -0.432 68.569 68.868 0.222 0.000 0.922 349 T HN 0.464 nan 8.240 nan 0.000 0.521 350 S N 1.867 117.616 115.700 0.081 0.000 2.402 350 S HA -0.009 4.461 4.470 -0.001 0.000 0.229 350 S C 1.717 176.350 174.600 0.055 0.000 1.021 350 S CA 0.144 58.380 58.200 0.060 0.000 0.974 350 S CB -0.295 62.933 63.200 0.047 0.000 0.800 350 S HN 0.342 nan 8.310 nan 0.000 0.484 351 K N 0.844 121.277 120.400 0.054 0.000 2.505 351 K HA 0.382 4.701 4.320 -0.001 0.000 0.192 351 K C 0.303 176.935 176.600 0.053 0.000 1.025 351 K CA 0.153 56.468 56.287 0.046 0.000 1.086 351 K CB -0.413 32.109 32.500 0.036 0.000 0.840 351 K HN 0.527 nan 8.250 nan 0.000 0.514 352 M N -0.241 119.400 119.600 0.067 0.000 2.821 352 M HA 0.229 4.709 4.480 -0.001 0.000 0.304 352 M C -0.448 175.890 176.300 0.063 0.000 1.233 352 M CA -0.860 54.481 55.300 0.069 0.000 0.851 352 M CB 1.433 34.090 32.600 0.095 0.000 1.723 352 M HN -0.237 nan 8.290 nan 0.000 0.493 353 N N 1.377 120.104 118.700 0.046 0.000 2.706 353 N HA 0.486 5.226 4.740 -0.001 0.000 0.240 353 N C -2.063 173.431 175.510 -0.026 0.000 1.039 353 N CA -0.262 52.794 53.050 0.010 0.000 0.888 353 N CB 0.367 38.858 38.487 0.006 0.000 1.128 353 N HN 0.368 nan 8.380 nan 0.000 0.512 354 L N 0.792 122.028 121.223 0.021 0.000 2.387 354 L HA 0.567 4.906 4.340 -0.001 0.000 0.266 354 L C 0.811 177.676 176.870 -0.008 0.000 1.059 354 L CA -0.678 54.189 54.840 0.046 0.000 0.801 354 L CB 1.220 43.360 42.059 0.135 0.000 1.223 354 L HN 0.492 nan 8.230 nan 0.000 0.456 355 S N -0.649 115.050 115.700 -0.001 0.000 2.592 355 S HA 0.222 4.692 4.470 -0.001 0.000 0.271 355 S C 0.795 175.394 174.600 -0.002 0.000 1.326 355 S CA -0.603 57.585 58.200 -0.020 0.000 1.024 355 S CB 1.011 64.204 63.200 -0.013 0.000 0.921 355 S HN 0.556 nan 8.310 nan 0.000 0.527 356 E N 1.635 121.830 120.200 -0.009 0.000 2.085 356 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 356 E C 2.201 178.794 176.600 -0.011 0.000 0.994 356 E CA 1.556 57.952 56.400 -0.008 0.000 0.801 356 E CB -0.389 29.307 29.700 -0.007 0.000 0.743 356 E HN 0.942 nan 8.360 nan 0.000 0.453 357 E N 1.075 121.270 120.200 -0.008 0.000 2.209 357 E HA -0.111 4.239 4.350 -0.001 0.000 0.196 357 E C 0.857 177.446 176.600 -0.018 0.000 0.993 357 E CA 0.351 56.743 56.400 -0.012 0.000 0.819 357 E CB -0.582 29.115 29.700 -0.005 0.000 0.745 357 E HN -0.034 nan 8.360 nan 0.000 0.477 358 V N 2.531 122.442 119.914 -0.005 0.000 2.694 358 V HA -0.015 4.104 4.120 -0.001 0.000 0.306 358 V C 0.059 176.106 176.094 -0.078 0.000 1.054 358 V CA 0.849 63.138 62.300 -0.018 0.000 1.161 358 V CB 0.531 32.362 31.823 0.012 0.000 0.916 358 V HN 0.201 nan 8.190 nan 0.000 0.490 359 D N 3.389 123.715 120.400 -0.123 0.000 2.476 359 D HA 0.305 4.944 4.640 -0.001 0.000 0.251 359 D C 0.555 176.705 176.300 -0.250 0.000 1.291 359 D CA -0.503 53.398 54.000 -0.166 0.000 0.939 359 D CB 1.235 41.944 40.800 -0.152 0.000 1.221 359 D HN 0.324 nan 8.370 nan 0.000 0.567 360 L N 2.274 123.330 121.223 -0.278 0.000 2.261 360 L HA -0.090 4.250 4.340 -0.001 0.000 0.216 360 L C 1.927 178.566 176.870 -0.385 0.000 1.114 360 L CA 0.735 55.352 54.840 -0.372 0.000 0.777 360 L CB -0.100 41.718 42.059 -0.402 0.000 0.910 360 L HN 0.421 nan 8.230 nan 0.000 0.440 361 E N 0.529 120.551 120.200 -0.297 0.000 2.209 361 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 361 E C 1.610 177.994 176.600 -0.360 0.000 0.993 361 E CA 1.117 57.360 56.400 -0.263 0.000 0.819 361 E CB -0.070 29.519 29.700 -0.184 0.000 0.745 361 E HN 0.358 nan 8.360 nan 0.000 0.477 362 D N -1.130 118.951 120.400 -0.531 0.000 2.144 362 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 362 D C 1.386 177.153 176.300 -0.888 0.000 0.984 362 D CA 1.124 54.685 54.000 -0.730 0.000 0.834 362 D CB -0.162 40.043 40.800 -0.992 0.000 0.955 362 D HN 0.436 nan 8.370 nan 0.000 0.465 363 Y N -0.375 119.668 120.300 -0.428 0.000 2.389 363 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 363 Y C 2.442 178.143 175.900 -0.332 0.000 1.117 363 Y CA -0.054 57.739 58.100 -0.512 0.000 1.195 363 Y CB -0.271 37.827 38.460 -0.604 0.000 1.076 363 Y HN -0.219 nan 8.280 nan 0.000 0.548 364 V N 0.216 119.980 119.914 -0.249 0.000 2.490 364 V HA -0.299 3.821 4.120 -0.001 0.000 0.250 364 V C 2.305 178.377 176.094 -0.037 0.000 1.061 364 V CA 1.866 64.121 62.300 -0.074 0.000 1.064 364 V CB -0.948 30.823 31.823 -0.087 0.000 0.670 364 V HN 0.472 nan 8.190 nan 0.000 0.461 365 A N -0.900 121.849 122.820 -0.118 0.000 2.206 365 A HA 0.047 4.367 4.320 -0.001 0.000 0.211 365 A C 1.226 178.772 177.584 -0.063 0.000 1.158 365 A CA 0.095 52.079 52.037 -0.088 0.000 0.761 365 A CB -0.219 18.705 19.000 -0.126 0.000 0.801 365 A HN 0.367 nan 8.150 nan 0.000 0.473 366 R N 0.372 120.835 120.500 -0.062 0.000 2.679 366 R HA 0.092 4.432 4.340 -0.001 0.000 0.268 366 R C -1.537 174.804 176.300 0.069 0.000 1.044 366 R CA -1.559 54.538 56.100 -0.005 0.000 1.105 366 R CB -0.264 30.053 30.300 0.028 0.000 0.989 366 R HN 0.231 nan 8.270 nan 0.000 0.447 367 P HA -0.072 nan 4.420 nan 0.000 0.222 367 P C -0.509 176.850 177.300 0.099 0.000 1.153 367 P CA 0.536 63.678 63.100 0.070 0.000 0.798 367 P CB 0.149 31.881 31.700 0.052 0.000 0.796 368 D N 1.884 122.372 120.400 0.147 0.000 2.658 368 D HA -0.072 4.567 4.640 -0.001 0.000 0.230 368 D C 0.279 176.653 176.300 0.123 0.000 1.118 368 D CA 0.831 54.917 54.000 0.143 0.000 0.848 368 D CB 0.533 41.456 40.800 0.206 0.000 1.160 368 D HN -0.011 nan 8.370 nan 0.000 0.497 369 K N 3.022 123.469 120.400 0.078 0.000 2.518 369 K HA 0.125 4.445 4.320 -0.001 0.000 0.244 369 K C 0.399 177.029 176.600 0.050 0.000 1.232 369 K CA -0.413 55.912 56.287 0.063 0.000 1.189 369 K CB -0.219 32.306 32.500 0.043 0.000 1.737 369 K HN 0.362 nan 8.250 nan 0.000 0.333 370 I N -2.064 118.546 120.570 0.066 0.000 3.322 370 I HA 0.355 4.525 4.170 -0.001 0.000 0.296 370 I C 0.501 176.632 176.117 0.022 0.000 1.101 370 I CA -0.360 60.959 61.300 0.031 0.000 1.166 370 I CB 0.717 38.735 38.000 0.030 0.000 1.475 370 I HN 0.274 nan 8.210 nan 0.000 0.665 371 S N 0.204 115.899 115.700 -0.007 0.000 2.759 371 S HA 0.626 5.096 4.470 -0.001 0.000 0.310 371 S C 0.959 175.530 174.600 -0.048 0.000 1.123 371 S CA -0.206 57.983 58.200 -0.018 0.000 0.959 371 S CB 0.972 64.159 63.200 -0.022 0.000 1.172 371 S HN 0.984 nan 8.310 nan 0.000 0.539 372 G N 0.358 109.127 108.800 -0.052 0.000 2.422 372 G HA2 0.030 3.990 3.960 -0.001 0.000 0.218 372 G HA3 0.030 3.990 3.960 -0.001 0.000 0.218 372 G C 1.492 176.336 174.900 -0.093 0.000 1.146 372 G CA 0.884 45.934 45.100 -0.083 0.000 0.769 372 G HN 1.130 nan 8.290 nan 0.000 0.547 373 A N 1.271 124.051 122.820 -0.066 0.000 1.877 373 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 373 A C 2.105 179.644 177.584 -0.075 0.000 1.186 373 A CA 2.039 54.039 52.037 -0.062 0.000 0.620 373 A CB -0.478 18.495 19.000 -0.045 0.000 0.822 373 A HN 0.300 nan 8.150 nan 0.000 0.443 374 D N 0.124 120.479 120.400 -0.075 0.000 2.104 374 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 374 D C 1.937 178.173 176.300 -0.107 0.000 0.994 374 D CA 1.519 55.470 54.000 -0.082 0.000 0.830 374 D CB -0.374 40.383 40.800 -0.073 0.000 0.959 374 D HN 0.545 nan 8.370 nan 0.000 0.452 375 I N 1.284 121.752 120.570 -0.171 0.000 2.226 375 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 375 I C 2.392 178.342 176.117 -0.279 0.000 1.100 375 I CA 0.792 61.872 61.300 -0.367 0.000 1.374 375 I CB -0.382 37.233 38.000 -0.641 0.000 1.057 375 I HN 0.006 nan 8.210 nan 0.000 0.413 376 N N 0.879 119.470 118.700 -0.183 0.000 2.120 376 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 376 N C 1.900 177.368 175.510 -0.071 0.000 1.024 376 N CA 1.707 54.690 53.050 -0.111 0.000 0.852 376 N CB 0.081 38.519 38.487 -0.081 0.000 1.003 376 N HN 0.216 nan 8.380 nan 0.000 0.424 377 S N 1.241 116.899 115.700 -0.070 0.000 2.359 377 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 377 S C 2.133 176.708 174.600 -0.041 0.000 1.035 377 S CA 1.049 59.218 58.200 -0.053 0.000 1.018 377 S CB -0.230 62.936 63.200 -0.057 0.000 0.876 377 S HN 0.330 nan 8.310 nan 0.000 0.448 378 I N 1.231 121.788 120.570 -0.021 0.000 2.069 378 I HA -0.298 3.872 4.170 -0.001 0.000 0.237 378 I C 2.514 178.646 176.117 0.025 0.000 1.053 378 I CA 1.105 62.430 61.300 0.042 0.000 1.311 378 I CB -0.827 37.297 38.000 0.207 0.000 1.030 378 I HN 0.358 nan 8.210 nan 0.000 0.398 379 C N 0.390 119.746 119.300 0.093 0.000 2.385 379 C HA -0.232 4.228 4.460 -0.001 0.000 0.275 379 C C 2.891 177.848 174.990 -0.056 0.000 1.207 379 C CA 1.092 60.163 59.018 0.088 0.000 1.760 379 C CB -1.333 26.489 27.740 0.138 0.000 2.051 379 C HN 0.541 nan 8.230 nan 0.000 0.467 380 Q N 0.111 119.885 119.800 -0.044 0.000 2.084 380 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 380 Q C 2.190 178.140 176.000 -0.083 0.000 0.978 380 Q CA 1.755 57.525 55.803 -0.056 0.000 0.844 380 Q CB -0.291 28.422 28.738 -0.040 0.000 0.898 380 Q HN 0.678 nan 8.270 nan 0.000 0.426 381 E N 0.551 120.698 120.200 -0.088 0.000 2.110 381 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 381 E C 1.868 178.379 176.600 -0.149 0.000 0.988 381 E CA 1.587 57.930 56.400 -0.095 0.000 0.804 381 E CB -0.078 29.576 29.700 -0.077 0.000 0.745 381 E HN 0.120 nan 8.360 nan 0.000 0.458 382 S N -0.380 115.169 115.700 -0.251 0.000 2.368 382 S HA -0.078 4.392 4.470 -0.001 0.000 0.225 382 S C 1.943 176.372 174.600 -0.285 0.000 1.030 382 S CA 0.972 58.929 58.200 -0.406 0.000 0.999 382 S CB -0.797 61.831 63.200 -0.954 0.000 0.844 382 S HN 0.555 nan 8.310 nan 0.000 0.459 383 G N 2.289 110.961 108.800 -0.213 0.000 2.459 383 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 383 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 383 G C 1.370 176.218 174.900 -0.087 0.000 1.183 383 G CA 1.106 46.132 45.100 -0.122 0.000 0.776 383 G HN 0.286 nan 8.290 nan 0.000 0.552 384 M N 0.294 119.846 119.600 -0.079 0.000 2.108 384 M HA 0.035 4.515 4.480 -0.001 0.000 0.261 384 M C 2.699 178.966 176.300 -0.055 0.000 1.066 384 M CA 0.952 56.219 55.300 -0.055 0.000 1.107 384 M CB -1.278 31.292 32.600 -0.049 0.000 1.356 384 M HN 0.203 nan 8.290 nan 0.000 0.406 385 L N -0.325 120.851 121.223 -0.078 0.000 2.012 385 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 385 L C 2.717 179.555 176.870 -0.054 0.000 1.073 385 L CA 1.433 56.233 54.840 -0.068 0.000 0.748 385 L CB -0.987 41.017 42.059 -0.091 0.000 0.891 385 L HN 0.294 nan 8.230 nan 0.000 0.431 386 A N -0.334 122.444 122.820 -0.069 0.000 1.917 386 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 386 A C 2.334 179.910 177.584 -0.013 0.000 1.182 386 A CA 2.088 54.099 52.037 -0.043 0.000 0.633 386 A CB -0.941 18.027 19.000 -0.054 0.000 0.819 386 A HN 0.224 nan 8.150 nan 0.000 0.448 387 V N 0.297 120.202 119.914 -0.014 0.000 2.255 387 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 387 V C 2.510 178.604 176.094 0.000 0.000 1.051 387 V CA 2.301 64.602 62.300 0.001 0.000 1.018 387 V CB -0.885 30.935 31.823 -0.005 0.000 0.641 387 V HN 0.574 nan 8.190 nan 0.000 0.445 388 R N 0.132 120.626 120.500 -0.009 0.000 2.261 388 R HA -0.167 4.172 4.340 -0.001 0.000 0.236 388 R C 1.446 177.746 176.300 -0.001 0.000 1.141 388 R CA 1.255 57.351 56.100 -0.006 0.000 1.001 388 R CB -0.252 30.041 30.300 -0.012 0.000 0.866 388 R HN 0.646 nan 8.270 nan 0.000 0.468 389 E N 0.334 120.536 120.200 0.002 0.000 2.558 389 E HA 0.094 4.444 4.350 -0.001 0.000 0.205 389 E C -0.517 176.095 176.600 0.020 0.000 1.006 389 E CA -0.308 56.098 56.400 0.009 0.000 0.961 389 E CB 0.391 30.095 29.700 0.007 0.000 1.044 389 E HN 0.224 nan 8.360 nan 0.000 0.465 390 N N 1.994 120.707 118.700 0.022 0.000 2.714 390 N HA -0.230 4.510 4.740 -0.001 0.000 0.252 390 N C -0.332 175.215 175.510 0.060 0.000 1.014 390 N CA 0.934 54.005 53.050 0.034 0.000 0.735 390 N CB -0.923 37.579 38.487 0.025 0.000 0.924 390 N HN 0.292 nan 8.380 nan 0.000 0.540 391 R N 0.708 121.248 120.500 0.067 0.000 2.480 391 R HA 0.213 4.553 4.340 -0.001 0.000 0.306 391 R C 1.096 177.476 176.300 0.133 0.000 0.958 391 R CA -0.755 55.404 56.100 0.099 0.000 0.861 391 R CB 0.630 30.955 30.300 0.042 0.000 1.171 391 R HN 0.176 nan 8.270 nan 0.000 0.445 392 Y N 3.816 124.118 120.300 0.003 0.000 2.523 392 Y HA 0.363 4.913 4.550 -0.000 0.000 0.279 392 Y C -0.184 175.723 175.900 0.011 0.000 1.139 392 Y CA -0.433 57.670 58.100 0.004 0.000 1.296 392 Y CB 0.467 38.931 38.460 0.007 0.000 1.045 392 Y HN 0.228 nan 8.280 nan 0.000 0.538 393 I N 2.472 122.780 120.570 -0.437 0.000 2.353 393 I HA 0.219 4.388 4.170 -0.001 0.000 0.293 393 I C -0.409 175.615 176.117 -0.155 0.000 0.992 393 I CA -1.043 60.012 61.300 -0.408 0.000 1.268 393 I CB 1.710 39.458 38.000 -0.420 0.000 1.387 393 I HN -0.177 nan 8.210 nan 0.000 0.478 394 V N 7.414 127.276 119.914 -0.088 0.000 2.461 394 V HA 0.321 4.440 4.120 -0.001 0.000 0.275 394 V C 0.544 176.660 176.094 0.037 0.000 1.047 394 V CA -0.453 61.823 62.300 -0.040 0.000 0.955 394 V CB 1.229 33.032 31.823 -0.033 0.000 0.988 394 V HN 0.456 nan 8.190 nan 0.000 0.471 395 L N 3.320 124.560 121.223 0.029 0.000 2.365 395 L HA 0.543 4.883 4.340 -0.001 0.000 0.267 395 L C 1.744 178.723 176.870 0.182 0.000 1.033 395 L CA -0.443 54.445 54.840 0.081 0.000 0.802 395 L CB 1.025 43.106 42.059 0.037 0.000 1.267 395 L HN 0.678 nan 8.230 nan 0.000 0.457 396 A N 0.866 123.794 122.820 0.181 0.000 1.908 396 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 396 A C 2.099 179.820 177.584 0.229 0.000 1.181 396 A CA 2.034 54.220 52.037 0.248 0.000 0.627 396 A CB -0.620 18.470 19.000 0.151 0.000 0.818 396 A HN 0.892 nan 8.150 nan 0.000 0.445 397 K N -0.550 119.927 120.400 0.128 0.000 2.103 397 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 397 K C 1.065 177.699 176.600 0.056 0.000 1.048 397 K CA 1.697 58.037 56.287 0.090 0.000 0.930 397 K CB -0.548 31.983 32.500 0.051 0.000 0.716 397 K HN 0.325 nan 8.250 nan 0.000 0.444 398 D N 0.665 121.070 120.400 0.009 0.000 2.117 398 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 398 D C 1.864 178.052 176.300 -0.187 0.000 0.987 398 D CA 1.164 55.096 54.000 -0.114 0.000 0.829 398 D CB -0.352 40.324 40.800 -0.207 0.000 0.961 398 D HN 0.244 nan 8.370 nan 0.000 0.460 399 F N 1.410 121.303 119.950 -0.096 0.000 2.146 399 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 399 F C 2.554 178.182 175.800 -0.287 0.000 1.096 399 F CA 0.764 58.588 58.000 -0.293 0.000 1.275 399 F CB 0.000 38.647 39.000 -0.589 0.000 1.008 399 F HN -0.172 nan 8.300 nan 0.000 0.480 400 E N 0.553 120.816 120.200 0.105 0.000 2.012 400 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 400 E C 2.331 179.019 176.600 0.148 0.000 1.007 400 E CA 1.045 57.564 56.400 0.199 0.000 0.816 400 E CB -0.434 29.392 29.700 0.210 0.000 0.762 400 E HN 0.093 nan 8.360 nan 0.000 0.451 401 K N 0.915 121.365 120.400 0.083 0.000 2.044 401 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 401 K C 1.995 178.622 176.600 0.046 0.000 1.049 401 K CA 1.484 57.804 56.287 0.055 0.000 0.927 401 K CB -0.532 31.979 32.500 0.018 0.000 0.713 401 K HN 0.086 nan 8.250 nan 0.000 0.443 402 A N 0.190 123.015 122.820 0.007 0.000 1.873 402 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 402 A C 2.282 179.898 177.584 0.053 0.000 1.193 402 A CA 1.833 53.863 52.037 -0.010 0.000 0.629 402 A CB -1.113 17.835 19.000 -0.086 0.000 0.826 402 A HN 0.500 nan 8.150 nan 0.000 0.447 403 Y N 0.722 121.015 120.300 -0.012 0.000 2.128 403 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 403 Y C 2.372 178.306 175.900 0.057 0.000 1.154 403 Y CA 2.414 60.542 58.100 0.047 0.000 1.149 403 Y CB -0.146 38.366 38.460 0.087 0.000 0.976 403 Y HN 0.300 nan 8.280 nan 0.000 0.505 404 K N -1.221 119.300 120.400 0.201 0.000 2.097 404 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 404 K C 2.020 178.635 176.600 0.024 0.000 1.049 404 K CA 1.749 58.106 56.287 0.117 0.000 0.933 404 K CB -0.342 32.228 32.500 0.117 0.000 0.717 404 K HN 0.257 nan 8.250 nan 0.000 0.442 405 T N 0.978 115.539 114.554 0.011 0.000 2.737 405 T HA -0.090 4.260 4.350 -0.001 0.000 0.265 405 T C 2.044 176.716 174.700 -0.047 0.000 1.038 405 T CA 1.226 63.317 62.100 -0.016 0.000 1.144 405 T CB -0.072 68.786 68.868 -0.016 0.000 0.866 405 T HN -0.051 nan 8.240 nan 0.000 0.434 406 V N 1.701 121.567 119.914 -0.080 0.000 2.283 406 V HA 0.004 4.124 4.120 -0.001 0.000 0.243 406 V C 1.142 177.152 176.094 -0.141 0.000 1.039 406 V CA 0.640 62.874 62.300 -0.110 0.000 1.016 406 V CB -0.465 31.280 31.823 -0.129 0.000 0.650 406 V HN 0.413 nan 8.190 nan 0.000 0.449 407 I N 2.449 122.881 120.570 -0.229 0.000 2.705 407 I HA 0.118 4.288 4.170 -0.001 0.000 0.291 407 I C 0.596 176.658 176.117 -0.091 0.000 1.146 407 I CA 0.545 61.724 61.300 -0.203 0.000 1.383 407 I CB -2.390 35.431 38.000 -0.300 0.000 1.454 407 I HN 0.486 nan 8.210 nan 0.000 0.581 408 K N 0.000 120.361 120.400 -0.065 0.000 2.780 408 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 408 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 408 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 408 K HN 0.000 nan 8.250 nan 0.000 0.543