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 1rwo_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.005 0.000 1.274 317 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 318 I N -1.500 119.066 120.570 -0.006 0.000 2.566 318 I HA 0.886 5.055 4.170 -0.001 0.000 0.303 318 I C -0.277 175.834 176.117 -0.010 0.000 0.983 318 I CA -0.718 60.578 61.300 -0.007 0.000 1.235 318 I CB 1.549 39.545 38.000 -0.007 0.000 1.386 318 I HN 0.522 nan 8.210 nan 0.000 0.494 319 K N 3.200 123.593 120.400 -0.013 0.000 2.435 319 K HA 0.508 4.828 4.320 -0.001 0.000 0.251 319 K C -1.202 175.383 176.600 -0.026 0.000 0.954 319 K CA -0.780 55.495 56.287 -0.019 0.000 0.820 319 K CB 2.262 34.753 32.500 -0.016 0.000 1.292 319 K HN 0.490 nan 8.250 nan 0.000 0.436 320 K N 1.119 121.495 120.400 -0.041 0.000 2.249 320 K HA 0.602 4.921 4.320 -0.001 0.000 0.280 320 K C -0.912 175.639 176.600 -0.081 0.000 1.033 320 K CA -0.437 55.813 56.287 -0.062 0.000 0.946 320 K CB 1.443 33.894 32.500 -0.081 0.000 1.005 320 K HN 0.587 nan 8.250 nan 0.000 0.469 321 A N 2.522 125.295 122.820 -0.077 0.000 2.435 321 A HA 0.362 4.682 4.320 -0.001 0.000 0.304 321 A C -1.054 176.483 177.584 -0.079 0.000 1.064 321 A CA -0.851 51.145 52.037 -0.069 0.000 0.727 321 A CB 0.623 19.621 19.000 -0.003 0.000 1.284 321 A HN 0.725 nan 8.150 nan 0.000 0.415 322 H N 1.777 120.858 119.070 0.019 0.000 2.964 322 H HA 0.024 4.580 4.556 -0.001 0.000 0.328 322 H C 1.211 176.563 175.328 0.041 0.000 1.030 322 H CA 1.008 57.073 56.048 0.029 0.000 1.445 322 H CB 1.160 30.942 29.762 0.033 0.000 1.449 322 H HN 0.697 nan 8.280 nan 0.000 0.581 323 I N 1.755 122.416 120.570 0.152 0.000 2.361 323 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 323 I C 0.706 176.920 176.117 0.160 0.000 1.133 323 I CA 1.310 62.681 61.300 0.118 0.000 1.413 323 I CB 0.295 38.343 38.000 0.081 0.000 1.073 323 I HN 0.562 nan 8.210 nan 0.000 0.424 324 E N 1.435 121.745 120.200 0.183 0.000 2.255 324 E HA 0.372 4.721 4.350 -0.001 0.000 0.256 324 E C -0.979 175.751 176.600 0.216 0.000 0.887 324 E CA -0.653 55.890 56.400 0.238 0.000 0.782 324 E CB 0.912 30.692 29.700 0.133 0.000 1.214 324 E HN 0.071 nan 8.360 nan 0.000 0.417 325 K N 3.239 123.787 120.400 0.248 0.000 2.568 325 K HA 0.181 4.501 4.320 -0.001 0.000 0.273 325 K C -1.278 175.325 176.600 0.005 0.000 0.951 325 K CA -0.402 55.945 56.287 0.100 0.000 0.854 325 K CB 1.163 33.678 32.500 0.025 0.000 1.424 325 K HN 0.551 nan 8.250 nan 0.000 0.427 326 D N 1.097 121.479 120.400 -0.030 0.000 2.907 326 D HA -0.203 4.437 4.640 -0.001 0.000 0.226 326 D C -0.765 175.415 176.300 -0.201 0.000 1.141 326 D CA 1.071 54.992 54.000 -0.131 0.000 0.779 326 D CB -1.296 39.383 40.800 -0.202 0.000 1.095 326 D HN 0.163 nan 8.370 nan 0.000 0.430 327 F N 0.333 120.274 119.950 -0.014 0.000 2.425 327 F HA 0.670 5.196 4.527 -0.001 0.000 0.331 327 F C 0.627 176.454 175.800 0.044 0.000 1.085 327 F CA -0.783 57.227 58.000 0.017 0.000 1.028 327 F CB 1.653 40.666 39.000 0.022 0.000 1.177 327 F HN -0.053 nan 8.300 nan 0.000 0.487 328 I N 2.131 122.892 120.570 0.319 0.000 2.610 328 I HA 0.686 4.856 4.170 -0.001 0.000 0.289 328 I C -1.513 174.798 176.117 0.324 0.000 1.163 328 I CA -0.393 61.080 61.300 0.288 0.000 1.044 328 I CB 1.293 39.454 38.000 0.268 0.000 1.251 328 I HN 0.637 nan 8.210 nan 0.000 0.424 329 A N 6.538 129.512 122.820 0.256 0.000 2.337 329 A HA 0.780 5.099 4.320 -0.001 0.000 0.329 329 A C -1.612 176.120 177.584 0.247 0.000 1.146 329 A CA -0.347 51.822 52.037 0.219 0.000 0.800 329 A CB 1.109 20.183 19.000 0.122 0.000 1.220 329 A HN 0.574 nan 8.150 nan 0.000 0.472 330 F N 2.520 122.441 119.950 -0.048 0.000 2.500 330 F HA 0.508 5.035 4.527 -0.001 0.000 0.349 330 F C -0.518 175.186 175.800 -0.160 0.000 1.127 330 F CA -1.550 56.337 58.000 -0.188 0.000 0.998 330 F CB 0.880 39.492 39.000 -0.646 0.000 1.237 330 F HN 0.610 nan 8.300 nan 0.000 0.439 331 C N 2.923 122.045 119.300 -0.296 0.000 2.364 331 C HA 0.395 4.854 4.460 -0.001 0.000 0.356 331 C C 1.816 176.090 174.990 -1.193 0.000 1.201 331 C CA 0.048 58.721 59.018 -0.574 0.000 2.227 331 C CB 1.424 28.975 27.740 -0.316 0.000 2.387 331 C HN 0.889 nan 8.230 nan 0.000 0.546 332 S N 0.875 115.775 115.700 -1.334 0.000 2.453 332 S HA 0.010 4.480 4.470 -0.001 0.000 0.231 332 S C 0.555 174.628 174.600 -0.878 0.000 1.005 332 S CA 0.670 57.890 58.200 -1.634 0.000 0.949 332 S CB -0.345 62.244 63.200 -1.017 0.000 0.774 332 S HN 0.973 nan 8.310 nan 0.000 0.510 333 S N 0.427 115.782 115.700 -0.575 0.000 2.705 333 S HA 0.617 5.087 4.470 -0.001 0.000 0.280 333 S C -0.471 173.976 174.600 -0.253 0.000 1.174 333 S CA -0.676 57.306 58.200 -0.363 0.000 0.823 333 S CB 0.903 63.949 63.200 -0.258 0.000 1.162 333 S HN 0.379 nan 8.310 nan 0.000 0.487 334 T N -0.233 114.221 114.554 -0.167 0.000 2.868 334 T HA 0.572 4.922 4.350 -0.001 0.000 0.292 334 T C -2.860 171.779 174.700 -0.102 0.000 1.028 334 T CA -1.446 60.588 62.100 -0.109 0.000 1.059 334 T CB -0.398 68.429 68.868 -0.069 0.000 0.991 334 T HN 0.425 nan 8.240 nan 0.000 0.531 335 P HA 0.145 nan 4.420 nan 0.000 0.265 335 P C 0.282 177.543 177.300 -0.064 0.000 1.187 335 P CA 0.533 63.590 63.100 -0.072 0.000 0.766 335 P CB 0.132 31.800 31.700 -0.054 0.000 0.820 336 D N -0.717 119.643 120.400 -0.066 0.000 2.603 336 D HA -0.144 4.496 4.640 -0.001 0.000 0.180 336 D C -0.343 175.917 176.300 -0.066 0.000 0.972 336 D CA 1.196 55.160 54.000 -0.058 0.000 1.022 336 D CB -1.558 39.216 40.800 -0.043 0.000 1.079 336 D HN 0.538 nan 8.370 nan 0.000 0.455 337 N N -0.187 118.465 118.700 -0.081 0.000 2.335 337 N HA 0.497 5.236 4.740 -0.001 0.000 0.304 337 N C -0.015 175.424 175.510 -0.120 0.000 1.135 337 N CA -0.728 52.273 53.050 -0.081 0.000 0.817 337 N CB 2.571 41.021 38.487 -0.061 0.000 1.294 337 N HN -0.018 nan 8.380 nan 0.000 0.497 338 V N -0.865 118.971 119.914 -0.130 0.000 3.051 338 V HA 0.516 4.636 4.120 -0.001 0.000 0.306 338 V C -0.008 175.952 176.094 -0.223 0.000 1.083 338 V CA -0.111 62.052 62.300 -0.228 0.000 1.104 338 V CB 1.234 32.838 31.823 -0.365 0.000 1.027 338 V HN 0.557 nan 8.190 nan 0.000 0.483 339 S N 2.044 117.572 115.700 -0.286 0.000 2.526 339 S HA 0.624 5.093 4.470 -0.001 0.000 0.293 339 S C -1.141 173.332 174.600 -0.212 0.000 1.092 339 S CA -0.387 57.703 58.200 -0.184 0.000 0.980 339 S CB 1.282 64.369 63.200 -0.189 0.000 1.048 339 S HN 0.782 nan 8.310 nan 0.000 0.483 340 W N 2.039 123.334 121.300 -0.009 0.000 2.448 340 W HA 0.705 5.364 4.660 -0.000 0.000 0.339 340 W C 0.596 177.155 176.519 0.067 0.000 1.124 340 W CA -0.588 56.780 57.345 0.038 0.000 1.262 340 W CB 0.731 30.232 29.460 0.068 0.000 1.251 340 W HN 0.426 nan 8.180 nan 0.000 0.597 341 R N 1.815 122.502 120.500 0.311 0.000 2.584 341 R HA 0.274 4.614 4.340 -0.001 0.000 0.276 341 R C -1.775 174.674 176.300 0.249 0.000 1.046 341 R CA -0.929 55.306 56.100 0.225 0.000 0.906 341 R CB 1.368 31.734 30.300 0.110 0.000 1.215 341 R HN 0.711 nan 8.270 nan 0.000 0.449 342 H N 4.420 123.572 119.070 0.137 0.000 2.458 342 H HA 0.355 4.910 4.556 -0.001 0.000 0.330 342 H C -1.797 173.575 175.328 0.074 0.000 1.111 342 H CA -1.821 54.292 56.048 0.107 0.000 1.245 342 H CB 2.096 31.910 29.762 0.088 0.000 1.456 342 H HN 0.403 nan 8.280 nan 0.000 0.488 343 P HA -0.139 nan 4.420 nan 0.000 0.219 343 P C 0.770 178.083 177.300 0.021 0.000 1.146 343 P CA 1.901 64.937 63.100 -0.108 0.000 0.808 343 P CB 0.385 31.973 31.700 -0.185 0.000 0.779 344 T N -6.858 107.796 114.554 0.167 0.000 2.955 344 T HA 0.253 4.602 4.350 -0.001 0.000 0.251 344 T C 1.526 176.354 174.700 0.213 0.000 1.002 344 T CA -0.011 62.206 62.100 0.195 0.000 0.970 344 T CB -0.512 68.462 68.868 0.177 0.000 1.091 344 T HN -0.071 nan 8.240 nan 0.000 0.495 345 M N 1.132 120.928 119.600 0.327 0.000 2.510 345 M HA 0.390 4.869 4.480 -0.001 0.000 0.256 345 M C 1.440 177.813 176.300 0.122 0.000 1.132 345 M CA 0.699 56.073 55.300 0.124 0.000 1.105 345 M CB 0.229 32.782 32.600 -0.079 0.000 1.375 345 M HN 0.646 nan 8.290 nan 0.000 0.477 346 G N 0.369 109.269 108.800 0.167 0.000 2.587 346 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.212 346 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.212 346 G C -0.680 174.314 174.900 0.156 0.000 1.327 346 G CA -0.714 44.464 45.100 0.130 0.000 0.898 346 G HN 0.296 nan 8.290 nan 0.000 0.551 347 S N -0.401 115.381 115.700 0.137 0.000 2.489 347 S HA 0.398 4.868 4.470 -0.001 0.000 0.277 347 S C 1.430 176.146 174.600 0.193 0.000 1.230 347 S CA 0.233 58.536 58.200 0.172 0.000 1.053 347 S CB 1.623 64.917 63.200 0.157 0.000 0.955 347 S HN 1.675 nan 8.310 nan 0.000 0.488 348 V N 4.663 124.729 119.914 0.254 0.000 2.332 348 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 348 V C 1.660 177.983 176.094 0.382 0.000 1.055 348 V CA 2.109 64.581 62.300 0.287 0.000 1.038 348 V CB -0.681 31.348 31.823 0.343 0.000 0.651 348 V HN 0.911 nan 8.190 nan 0.000 0.450 349 F N 0.480 120.579 119.950 0.249 0.000 2.126 349 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 349 F C 2.060 177.918 175.800 0.097 0.000 1.096 349 F CA 2.153 60.245 58.000 0.153 0.000 1.255 349 F CB -0.333 38.591 39.000 -0.127 0.000 0.997 349 F HN 0.148 nan 8.300 nan 0.000 0.479 350 I N 0.887 121.409 120.570 -0.079 0.000 2.202 350 I HA -0.177 3.992 4.170 -0.001 0.000 0.242 350 I C 2.854 178.917 176.117 -0.090 0.000 1.091 350 I CA 1.557 62.752 61.300 -0.176 0.000 1.368 350 I CB -2.254 35.743 38.000 -0.004 0.000 1.058 350 I HN 0.313 nan 8.210 nan 0.000 0.410 351 G N 0.356 109.163 108.800 0.012 0.000 2.440 351 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 351 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 351 G C 1.916 176.844 174.900 0.047 0.000 1.154 351 G CA 0.782 45.901 45.100 0.032 0.000 0.767 351 G HN 0.215 nan 8.290 nan 0.000 0.552 352 R N -0.354 120.192 120.500 0.076 0.000 2.092 352 R HA 0.077 4.417 4.340 -0.001 0.000 0.231 352 R C 2.423 178.846 176.300 0.205 0.000 1.119 352 R CA 0.884 57.080 56.100 0.159 0.000 0.970 352 R CB -0.722 29.680 30.300 0.170 0.000 0.864 352 R HN 0.375 nan 8.270 nan 0.000 0.440 353 L N 0.181 121.394 121.223 -0.016 0.000 2.017 353 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 353 L C 1.835 178.764 176.870 0.099 0.000 1.073 353 L CA 1.723 56.552 54.840 -0.017 0.000 0.745 353 L CB -0.407 41.447 42.059 -0.342 0.000 0.894 353 L HN 0.229 nan 8.230 nan 0.000 0.432 354 I N -0.362 120.234 120.570 0.043 0.000 2.127 354 I HA -0.318 3.852 4.170 -0.001 0.000 0.241 354 I C 2.473 178.636 176.117 0.076 0.000 1.075 354 I CA 1.670 63.003 61.300 0.055 0.000 1.334 354 I CB -0.396 37.620 38.000 0.025 0.000 1.040 354 I HN 0.333 nan 8.210 nan 0.000 0.405 355 E N -0.213 120.037 120.200 0.083 0.000 2.085 355 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 355 E C 2.141 178.757 176.600 0.026 0.000 0.994 355 E CA 1.647 58.066 56.400 0.033 0.000 0.801 355 E CB -0.094 29.613 29.700 0.013 0.000 0.743 355 E HN 0.552 nan 8.360 nan 0.000 0.453 356 H N -0.899 118.245 119.070 0.122 0.000 2.389 356 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 356 H C 1.937 177.396 175.328 0.219 0.000 1.081 356 H CA 1.188 57.392 56.048 0.259 0.000 1.345 356 H CB 0.118 30.062 29.762 0.302 0.000 1.393 356 H HN 0.098 nan 8.280 nan 0.000 0.520 357 M N 0.324 120.075 119.600 0.252 0.000 2.086 357 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 357 M C 2.011 178.345 176.300 0.057 0.000 1.067 357 M CA 1.554 56.940 55.300 0.143 0.000 1.116 357 M CB -0.810 31.861 32.600 0.118 0.000 1.348 357 M HN 0.407 nan 8.290 nan 0.000 0.407 358 Q N -0.372 119.442 119.800 0.023 0.000 2.096 358 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 358 Q C 1.989 177.930 176.000 -0.099 0.000 0.982 358 Q CA 1.884 57.668 55.803 -0.032 0.000 0.850 358 Q CB -0.139 28.577 28.738 -0.038 0.000 0.901 358 Q HN 0.494 nan 8.270 nan 0.000 0.422 359 E N -0.527 119.561 120.200 -0.186 0.000 2.076 359 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 359 E C 0.749 177.063 176.600 -0.475 0.000 0.979 359 E CA 1.036 57.170 56.400 -0.443 0.000 0.807 359 E CB 0.175 29.404 29.700 -0.785 0.000 0.761 359 E HN 0.374 nan 8.360 nan 0.000 0.454 360 Y N -1.160 119.134 120.300 -0.010 0.000 2.445 360 Y HA 0.469 5.018 4.550 -0.001 0.000 0.247 360 Y C 1.653 177.525 175.900 -0.047 0.000 1.129 360 Y CA 0.178 58.268 58.100 -0.016 0.000 1.251 360 Y CB 0.157 38.623 38.460 0.009 0.000 1.176 360 Y HN 0.126 nan 8.280 nan 0.000 0.522 361 A N 0.109 122.959 122.820 0.050 0.000 1.978 361 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 361 A C 2.203 179.768 177.584 -0.031 0.000 1.170 361 A CA 1.883 53.899 52.037 -0.035 0.000 0.636 361 A CB -1.401 17.571 19.000 -0.046 0.000 0.810 361 A HN 0.696 nan 8.150 nan 0.000 0.448 362 C N -1.001 118.303 119.300 0.006 0.000 2.432 362 C HA 0.073 4.533 4.460 -0.001 0.000 0.280 362 C C 2.639 177.654 174.990 0.041 0.000 1.353 362 C CA 1.137 60.170 59.018 0.026 0.000 1.766 362 C CB -1.187 26.568 27.740 0.025 0.000 1.924 362 C HN 0.705 nan 8.230 nan 0.000 0.509 363 S N -1.694 114.051 115.700 0.075 0.000 2.619 363 S HA 0.300 4.770 4.470 -0.001 0.000 0.238 363 S C 0.312 175.027 174.600 0.192 0.000 1.068 363 S CA 0.091 58.359 58.200 0.112 0.000 0.926 363 S CB -0.461 62.808 63.200 0.115 0.000 0.864 363 S HN 0.644 nan 8.310 nan 0.000 0.493 364 C N 3.429 122.792 119.300 0.105 0.000 2.493 364 C HA 0.727 5.187 4.460 -0.001 0.000 0.326 364 C C -0.085 174.638 174.990 -0.446 0.000 1.200 364 C CA -1.269 57.712 59.018 -0.062 0.000 1.739 364 C CB 1.031 28.717 27.740 -0.090 0.000 2.300 364 C HN 0.742 nan 8.230 nan 0.000 0.500 365 D N 0.503 120.353 120.400 -0.916 0.000 2.357 365 D HA 0.233 4.872 4.640 -0.001 0.000 0.242 365 D C 1.211 177.108 176.300 -0.672 0.000 1.153 365 D CA -0.492 52.843 54.000 -1.109 0.000 0.918 365 D CB 0.738 40.842 40.800 -1.159 0.000 1.181 365 D HN 0.414 nan 8.370 nan 0.000 0.435 366 V N -0.851 118.656 119.914 -0.678 0.000 2.469 366 V HA -0.249 3.870 4.120 -0.001 0.000 0.251 366 V C 1.947 177.409 176.094 -1.052 0.000 1.064 366 V CA 1.967 63.774 62.300 -0.821 0.000 1.066 366 V CB -1.094 30.270 31.823 -0.764 0.000 0.667 366 V HN 0.722 nan 8.190 nan 0.000 0.461 367 E N 0.368 120.170 120.200 -0.663 0.000 2.077 367 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 367 E C 2.302 178.694 176.600 -0.347 0.000 0.989 367 E CA 1.654 57.778 56.400 -0.461 0.000 0.800 367 E CB -0.142 29.411 29.700 -0.245 0.000 0.746 367 E HN 0.799 nan 8.360 nan 0.000 0.452 368 E N 0.102 120.103 120.200 -0.332 0.000 2.110 368 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 368 E C 2.122 178.584 176.600 -0.231 0.000 0.988 368 E CA 0.963 57.214 56.400 -0.248 0.000 0.804 368 E CB -0.040 29.515 29.700 -0.241 0.000 0.745 368 E HN 0.344 nan 8.360 nan 0.000 0.458 369 I N 0.503 120.908 120.570 -0.275 0.000 2.226 369 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 369 I C 1.961 178.088 176.117 0.018 0.000 1.100 369 I CA 0.822 62.046 61.300 -0.127 0.000 1.374 369 I CB -0.217 37.720 38.000 -0.106 0.000 1.057 369 I HN 0.055 nan 8.210 nan 0.000 0.413 370 F N 0.921 120.693 119.950 -0.297 0.000 2.171 370 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 370 F C 2.655 178.258 175.800 -0.328 0.000 1.090 370 F CA 1.166 58.803 58.000 -0.605 0.000 1.293 370 F CB -1.195 37.131 39.000 -1.123 0.000 1.013 370 F HN 0.051 nan 8.300 nan 0.000 0.486 371 R N 0.898 121.382 120.500 -0.026 0.000 2.081 371 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 371 R C 2.141 178.485 176.300 0.074 0.000 1.131 371 R CA 1.420 57.534 56.100 0.023 0.000 0.960 371 R CB -0.115 30.166 30.300 -0.031 0.000 0.856 371 R HN 0.209 nan 8.270 nan 0.000 0.436 372 K N -0.172 120.228 120.400 0.001 0.000 2.057 372 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 372 K C 2.036 178.641 176.600 0.008 0.000 1.049 372 K CA 1.535 57.835 56.287 0.023 0.000 0.931 372 K CB -0.061 32.388 32.500 -0.085 0.000 0.714 372 K HN 0.038 nan 8.250 nan 0.000 0.440 373 V N 1.382 121.214 119.914 -0.136 0.000 2.287 373 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 373 V C 2.339 178.623 176.094 0.317 0.000 1.053 373 V CA 1.673 63.891 62.300 -0.138 0.000 1.027 373 V CB -0.508 31.456 31.823 0.236 0.000 0.646 373 V HN 0.305 nan 8.190 nan 0.000 0.447 374 R N -1.042 119.695 120.500 0.396 0.000 2.096 374 R HA -0.224 4.116 4.340 -0.001 0.000 0.240 374 R C 2.279 178.787 176.300 0.346 0.000 1.139 374 R CA 2.325 58.661 56.100 0.392 0.000 0.952 374 R CB -0.571 29.910 30.300 0.301 0.000 0.854 374 R HN 0.557 nan 8.270 nan 0.000 0.436 375 F N 1.413 121.450 119.950 0.145 0.000 2.161 375 F HA -0.264 4.262 4.527 -0.001 0.000 0.300 375 F C 2.540 178.403 175.800 0.106 0.000 1.089 375 F CA 1.854 59.917 58.000 0.105 0.000 1.282 375 F CB -0.204 38.832 39.000 0.061 0.000 1.010 375 F HN 0.056 nan 8.300 nan 0.000 0.485 376 S N -0.706 115.061 115.700 0.113 0.000 2.447 376 S HA -0.194 4.276 4.470 -0.001 0.000 0.233 376 S C 1.588 176.046 174.600 -0.236 0.000 1.006 376 S CA 0.937 59.098 58.200 -0.064 0.000 0.957 376 S CB -1.179 62.041 63.200 0.033 0.000 0.773 376 S HN 0.367 nan 8.310 nan 0.000 0.507 377 F N 1.711 121.644 119.950 -0.030 0.000 2.765 377 F HA 0.367 4.893 4.527 -0.001 0.000 0.302 377 F C 2.149 177.902 175.800 -0.078 0.000 1.111 377 F CA -0.070 57.913 58.000 -0.028 0.000 1.359 377 F CB -0.168 38.847 39.000 0.026 0.000 1.097 377 F HN 0.282 nan 8.300 nan 0.000 0.577 378 E N 0.381 120.564 120.200 -0.029 0.000 2.070 378 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 378 E C 0.649 177.209 176.600 -0.068 0.000 1.004 378 E CA 1.031 57.380 56.400 -0.086 0.000 0.805 378 E CB 0.030 29.559 29.700 -0.285 0.000 0.744 378 E HN 0.138 nan 8.360 nan 0.000 0.451 379 Q N 1.861 121.593 119.800 -0.113 0.000 2.296 379 Q HA 0.202 4.542 4.340 -0.001 0.000 0.263 379 Q C -2.202 173.777 176.000 -0.036 0.000 1.026 379 Q CA -1.674 54.084 55.803 -0.075 0.000 0.912 379 Q CB 0.943 29.623 28.738 -0.097 0.000 1.198 379 Q HN 0.220 nan 8.270 nan 0.000 0.407 380 P HA 0.082 nan 4.420 nan 0.000 0.281 380 P C -0.663 176.620 177.300 -0.029 0.000 1.252 380 P CA -0.300 62.799 63.100 -0.002 0.000 0.778 380 P CB 0.813 32.516 31.700 0.006 0.000 0.895 381 D N 1.060 121.432 120.400 -0.047 0.000 2.509 381 D HA 0.254 4.894 4.640 -0.001 0.000 0.275 381 D C 1.632 177.870 176.300 -0.103 0.000 1.189 381 D CA -0.474 53.478 54.000 -0.080 0.000 1.098 381 D CB -0.688 40.050 40.800 -0.104 0.000 1.177 381 D HN 0.255 nan 8.370 nan 0.000 0.599 382 G N -1.613 107.096 108.800 -0.151 0.000 2.534 382 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.217 382 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.217 382 G C 0.577 175.276 174.900 -0.336 0.000 1.128 382 G CA -0.000 44.990 45.100 -0.182 0.000 0.784 382 G HN 0.271 nan 8.290 nan 0.000 0.542 383 R N 0.401 120.611 120.500 -0.483 0.000 2.886 383 R HA 0.477 4.817 4.340 -0.001 0.000 0.306 383 R C -0.042 176.037 176.300 -0.368 0.000 1.300 383 R CA -0.408 55.117 56.100 -0.958 0.000 1.441 383 R CB 1.162 30.500 30.300 -1.603 0.000 1.328 383 R HN 0.161 nan 8.270 nan 0.000 0.629 384 A N 2.222 125.007 122.820 -0.059 0.000 2.488 384 A HA 0.181 4.501 4.320 -0.001 0.000 0.249 384 A C 0.143 177.820 177.584 0.154 0.000 1.083 384 A CA 0.152 52.230 52.037 0.069 0.000 0.768 384 A CB 0.276 19.310 19.000 0.056 0.000 1.017 384 A HN 0.593 nan 8.150 nan 0.000 0.496 385 Q N 1.238 121.103 119.800 0.109 0.000 2.391 385 Q HA 0.675 5.015 4.340 -0.001 0.000 0.279 385 Q C -1.519 174.363 176.000 -0.196 0.000 1.028 385 Q CA -0.954 54.827 55.803 -0.037 0.000 0.836 385 Q CB 1.539 30.240 28.738 -0.062 0.000 1.414 385 Q HN 0.525 nan 8.270 nan 0.000 0.397 386 M N 2.442 121.914 119.600 -0.213 0.000 1.999 386 M HA 0.476 4.955 4.480 -0.001 0.000 0.299 386 M C -2.764 173.384 176.300 -0.254 0.000 0.900 386 M CA -2.190 53.002 55.300 -0.182 0.000 0.904 386 M CB 1.440 34.010 32.600 -0.050 0.000 1.477 386 M HN 0.407 nan 8.290 nan 0.000 0.403 387 P HA 0.168 nan 4.420 nan 0.000 0.265 387 P C -0.983 176.285 177.300 -0.053 0.000 1.187 387 P CA 0.262 63.104 63.100 -0.430 0.000 0.766 387 P CB 0.476 31.902 31.700 -0.456 0.000 0.820 388 T N 2.225 116.734 114.554 -0.074 0.000 2.841 388 T HA 0.328 4.677 4.350 -0.001 0.000 0.285 388 T C -0.232 174.617 174.700 0.247 0.000 0.991 388 T CA -0.469 61.684 62.100 0.088 0.000 0.966 388 T CB 0.719 69.573 68.868 -0.025 0.000 0.962 388 T HN 0.135 nan 8.240 nan 0.000 0.438 389 T N 4.573 119.282 114.554 0.258 0.000 2.832 389 T HA 0.329 4.678 4.350 -0.001 0.000 0.296 389 T C -0.045 174.731 174.700 0.125 0.000 0.968 389 T CA -0.496 61.732 62.100 0.213 0.000 1.107 389 T CB 0.488 69.425 68.868 0.117 0.000 0.916 389 T HN 0.460 nan 8.240 nan 0.000 0.517 390 E N 1.945 122.217 120.200 0.120 0.000 2.288 390 E HA 0.333 4.683 4.350 -0.001 0.000 0.268 390 E C -0.201 176.437 176.600 0.062 0.000 0.885 390 E CA -0.997 55.442 56.400 0.065 0.000 0.767 390 E CB 1.736 31.456 29.700 0.033 0.000 1.220 390 E HN 0.516 nan 8.360 nan 0.000 0.427 391 R N 0.759 121.277 120.500 0.030 0.000 3.158 391 R HA -0.162 4.178 4.340 -0.001 0.000 0.244 391 R C -0.936 175.397 176.300 0.056 0.000 0.900 391 R CA 0.034 56.142 56.100 0.013 0.000 0.618 391 R CB -1.349 28.926 30.300 -0.041 0.000 1.061 391 R HN 0.232 nan 8.270 nan 0.000 0.471 392 V N 1.764 121.717 119.914 0.065 0.000 2.432 392 V HA 0.157 4.276 4.120 -0.001 0.000 0.271 392 V C 1.331 177.465 176.094 0.067 0.000 1.046 392 V CA 0.664 63.016 62.300 0.086 0.000 0.945 392 V CB 1.553 33.416 31.823 0.067 0.000 0.992 392 V HN 0.543 nan 8.190 nan 0.000 0.471 393 T N 1.864 116.476 114.554 0.096 0.000 3.339 393 T HA 0.397 4.747 4.350 -0.001 0.000 0.292 393 T C -0.003 174.712 174.700 0.025 0.000 1.012 393 T CA -0.337 61.796 62.100 0.055 0.000 0.937 393 T CB -0.340 68.577 68.868 0.082 0.000 1.164 393 T HN 0.283 nan 8.240 nan 0.000 0.509 394 L N 2.971 124.209 121.223 0.024 0.000 2.477 394 L HA 0.237 4.576 4.340 -0.001 0.000 0.272 394 L C 1.875 178.736 176.870 -0.016 0.000 1.157 394 L CA -0.124 54.711 54.840 -0.009 0.000 0.889 394 L CB 0.505 42.562 42.059 -0.002 0.000 1.158 394 L HN 0.439 nan 8.230 nan 0.000 0.473 395 T N -0.258 114.281 114.554 -0.026 0.000 3.057 395 T HA 0.174 4.524 4.350 -0.001 0.000 0.254 395 T C 0.878 175.576 174.700 -0.002 0.000 1.094 395 T CA 0.013 62.101 62.100 -0.020 0.000 1.088 395 T CB 0.266 69.117 68.868 -0.028 0.000 0.934 395 T HN 0.505 nan 8.240 nan 0.000 0.497 396 R N -0.740 119.762 120.500 0.004 0.000 2.905 396 R HA 0.662 5.001 4.340 -0.001 0.000 0.260 396 R C -0.982 175.342 176.300 0.039 0.000 1.086 396 R CA -0.956 55.163 56.100 0.032 0.000 0.978 396 R CB 1.167 31.495 30.300 0.048 0.000 1.215 396 R HN 0.112 nan 8.270 nan 0.000 0.480 397 C N 1.552 120.896 119.300 0.074 0.000 2.585 397 C HA 0.244 4.703 4.460 -0.001 0.000 0.406 397 C C -0.229 174.832 174.990 0.118 0.000 1.312 397 C CA -0.304 58.736 59.018 0.036 0.000 1.924 397 C CB -0.767 27.030 27.740 0.095 0.000 2.578 397 C HN 0.482 nan 8.230 nan 0.000 0.580 398 F N 4.604 124.426 119.950 -0.213 0.000 2.303 398 F HA 0.451 4.978 4.527 -0.001 0.000 0.368 398 F C -0.600 175.005 175.800 -0.326 0.000 1.105 398 F CA -1.474 56.424 58.000 -0.170 0.000 1.153 398 F CB -0.385 38.522 39.000 -0.154 0.000 1.362 398 F HN 0.582 nan 8.300 nan 0.000 0.511 399 Y N 5.717 125.899 120.300 -0.197 0.000 2.320 399 Y HA 0.215 4.765 4.550 -0.001 0.000 0.334 399 Y C 0.876 176.400 175.900 -0.628 0.000 1.055 399 Y CA -0.718 57.013 58.100 -0.615 0.000 1.143 399 Y CB 1.261 39.099 38.460 -1.037 0.000 1.193 399 Y HN 0.373 nan 8.280 nan 0.000 0.477 400 L N 2.823 123.742 121.223 -0.508 0.000 2.240 400 L HA -0.014 4.325 4.340 -0.001 0.000 0.211 400 L C 0.423 177.324 176.870 0.051 0.000 1.106 400 L CA 0.694 55.362 54.840 -0.287 0.000 0.793 400 L CB -1.231 40.663 42.059 -0.274 0.000 0.927 400 L HN 0.743 nan 8.230 nan 0.000 0.446 401 F N -0.082 119.906 119.950 0.064 0.000 2.866 401 F HA -0.191 4.336 4.527 -0.001 0.000 0.254 401 F C -1.579 174.303 175.800 0.136 0.000 1.009 401 F CA -0.782 57.282 58.000 0.108 0.000 0.907 401 F CB -1.994 37.063 39.000 0.095 0.000 0.859 401 F HN 0.177 nan 8.300 nan 0.000 0.842 402 P HA 0.264 nan 4.420 nan 0.000 0.264 402 P C 1.073 178.433 177.300 0.101 0.000 1.193 402 P CA 1.490 64.660 63.100 0.117 0.000 0.763 402 P CB 1.262 32.993 31.700 0.051 0.000 0.810 403 G N 1.596 110.405 108.800 0.015 0.000 2.213 403 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.236 403 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.236 403 G C 0.005 174.702 174.900 -0.338 0.000 0.991 403 G CA -0.007 45.003 45.100 -0.150 0.000 0.629 403 G HN 0.697 nan 8.290 nan 0.000 0.517 404 H N 0.000 119.115 119.070 0.074 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.079 56.048 0.051 0.000 1.023 404 H CB 0.000 29.778 29.762 0.027 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496