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 1awc_1_A DATA FIRST_RESID 320 DATA SEQUENCE IQLWQFLLEL LTDKDARDCI SWVGDEGEFK LNQPELVAQK WGQRKNKPTM DATA SEQUENCE NYEKLSRALR YYYDGDMICK VQGKRFVYKF VCDLKTLIGY SAAELNRLVI DATA SEQUENCE ECEQKKLARM 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 320 I HA 0.000 nan 4.170 nan 0.000 0.288 320 I C 0.000 176.203 176.117 0.143 0.000 1.063 320 I CA 0.000 61.324 61.300 0.040 0.000 1.566 320 I CB 0.000 38.051 38.000 0.084 0.000 1.214 321 Q N 4.837 124.644 119.800 0.011 0.000 2.222 321 Q HA 0.259 4.600 4.340 0.000 0.000 0.252 321 Q C 0.635 176.628 176.000 -0.013 0.000 0.926 321 Q CA -0.733 55.118 55.803 0.082 0.000 0.899 321 Q CB 2.434 31.170 28.738 -0.004 0.000 1.250 321 Q HN 0.661 nan 8.270 nan 0.000 0.441 322 L N 3.595 124.827 121.223 0.014 0.000 2.064 322 L HA -0.237 4.103 4.340 0.000 0.000 0.216 322 L C 1.901 178.626 176.870 -0.242 0.000 1.077 322 L CA 2.087 56.604 54.840 -0.539 0.000 0.766 322 L CB -0.682 41.156 42.059 -0.369 0.000 0.890 322 L HN 0.887 nan 8.230 nan 0.000 0.435 323 W N -0.617 120.645 121.300 -0.063 0.000 2.374 323 W HA -0.218 4.442 4.660 0.000 0.000 0.288 323 W C 1.844 178.436 176.519 0.120 0.000 1.218 323 W CA 1.030 58.367 57.345 -0.014 0.000 1.245 323 W CB -1.255 28.293 29.460 0.147 0.000 1.126 323 W HN 0.351 nan 8.180 nan 0.000 0.545 324 Q N 0.073 119.581 119.800 -0.486 0.000 2.123 324 Q HA -0.149 4.191 4.340 0.000 0.000 0.199 324 Q C 2.228 178.157 176.000 -0.119 0.000 0.966 324 Q CA 1.878 57.395 55.803 -0.476 0.000 0.845 324 Q CB -0.662 27.666 28.738 -0.684 0.000 0.907 324 Q HN 0.300 nan 8.270 nan 0.000 0.439 325 F N 1.264 121.079 119.950 -0.226 0.000 2.146 325 F HA -0.125 4.402 4.527 0.000 0.000 0.298 325 F C 1.657 177.354 175.800 -0.171 0.000 1.096 325 F CA 1.143 59.058 58.000 -0.142 0.000 1.275 325 F CB -0.134 38.790 39.000 -0.127 0.000 1.008 325 F HN -0.065 nan 8.300 nan 0.000 0.480 326 L N -0.416 120.596 121.223 -0.351 0.000 2.046 326 L HA -0.199 4.141 4.340 0.000 0.000 0.208 326 L C 2.424 179.053 176.870 -0.402 0.000 1.077 326 L CA 0.802 55.351 54.840 -0.484 0.000 0.747 326 L CB -0.879 40.947 42.059 -0.388 0.000 0.896 326 L HN 0.247 nan 8.230 nan 0.000 0.432 327 L N 0.013 121.136 121.223 -0.166 0.000 2.141 327 L HA -0.171 4.169 4.340 0.000 0.000 0.209 327 L C 2.409 179.169 176.870 -0.184 0.000 1.094 327 L CA 1.654 56.382 54.840 -0.186 0.000 0.763 327 L CB -0.496 41.533 42.059 -0.050 0.000 0.908 327 L HN 0.211 nan 8.230 nan 0.000 0.437 328 E N -0.814 119.273 120.200 -0.187 0.000 2.031 328 E HA -0.230 4.120 4.350 0.000 0.000 0.193 328 E C 2.255 178.722 176.600 -0.221 0.000 0.994 328 E CA 1.462 57.769 56.400 -0.155 0.000 0.800 328 E CB -0.251 29.382 29.700 -0.113 0.000 0.752 328 E HN 0.441 nan 8.360 nan 0.000 0.447 329 L N 0.672 121.664 121.223 -0.384 0.000 2.042 329 L HA -0.215 4.125 4.340 0.000 0.000 0.210 329 L C 2.463 179.142 176.870 -0.319 0.000 1.076 329 L CA 0.879 55.490 54.840 -0.382 0.000 0.749 329 L CB -0.327 41.399 42.059 -0.555 0.000 0.893 329 L HN 0.186 nan 8.230 nan 0.000 0.432 330 L N -0.464 120.514 121.223 -0.409 0.000 2.353 330 L HA -0.146 4.194 4.340 0.000 0.000 0.220 330 L C 2.097 178.872 176.870 -0.159 0.000 1.133 330 L CA 1.457 56.008 54.840 -0.481 0.000 0.798 330 L CB -0.535 40.950 42.059 -0.956 0.000 0.922 330 L HN 0.448 nan 8.230 nan 0.000 0.445 331 T N -5.668 108.837 114.554 -0.083 0.000 3.092 331 T HA 0.078 4.428 4.350 0.000 0.000 0.258 331 T C 0.190 174.881 174.700 -0.016 0.000 1.031 331 T CA -0.441 61.669 62.100 0.016 0.000 0.925 331 T CB -0.048 68.846 68.868 0.042 0.000 1.036 331 T HN -0.035 nan 8.240 nan 0.000 0.544 332 D N 2.110 122.475 120.400 -0.059 0.000 2.427 332 D HA 0.243 4.883 4.640 0.000 0.000 0.226 332 D C 1.301 177.577 176.300 -0.039 0.000 1.076 332 D CA -0.789 53.182 54.000 -0.048 0.000 0.849 332 D CB 1.459 42.217 40.800 -0.070 0.000 1.052 332 D HN 0.338 nan 8.370 nan 0.000 0.515 333 K N 2.116 122.506 120.400 -0.017 0.000 2.218 333 K HA -0.168 4.152 4.320 0.000 0.000 0.205 333 K C 0.363 176.954 176.600 -0.015 0.000 1.046 333 K CA 1.059 57.340 56.287 -0.009 0.000 0.933 333 K CB 0.167 32.665 32.500 -0.002 0.000 0.728 333 K HN 0.218 nan 8.250 nan 0.000 0.454 334 D N 0.813 121.201 120.400 -0.020 0.000 2.347 334 D HA 0.037 4.677 4.640 0.000 0.000 0.213 334 D C 1.506 177.789 176.300 -0.028 0.000 0.985 334 D CA 0.902 54.892 54.000 -0.018 0.000 0.879 334 D CB 0.357 41.149 40.800 -0.013 0.000 0.919 334 D HN 0.442 nan 8.370 nan 0.000 0.526 335 A N 0.355 123.146 122.820 -0.048 0.000 2.195 335 A HA 0.030 4.350 4.320 0.000 0.000 0.210 335 A C 1.945 179.488 177.584 -0.068 0.000 1.165 335 A CA -0.102 51.894 52.037 -0.069 0.000 0.806 335 A CB -0.046 18.883 19.000 -0.118 0.000 0.847 335 A HN 0.008 nan 8.150 nan 0.000 0.482 336 R N 0.556 121.027 120.500 -0.050 0.000 2.153 336 R HA -0.206 4.134 4.340 0.000 0.000 0.252 336 R C 0.779 177.064 176.300 -0.024 0.000 1.158 336 R CA 1.707 57.787 56.100 -0.034 0.000 0.975 336 R CB -0.426 29.870 30.300 -0.007 0.000 0.871 336 R HN 0.429 nan 8.270 nan 0.000 0.450 337 D N -0.399 119.989 120.400 -0.021 0.000 2.264 337 D HA -0.088 4.552 4.640 0.000 0.000 0.208 337 D C 1.872 178.158 176.300 -0.023 0.000 0.966 337 D CA 1.144 55.136 54.000 -0.014 0.000 0.864 337 D CB -0.045 40.749 40.800 -0.010 0.000 0.933 337 D HN 0.485 nan 8.370 nan 0.000 0.499 338 C N -0.866 118.411 119.300 -0.039 0.000 2.820 338 C HA 0.545 5.005 4.460 0.000 0.000 0.323 338 C C 0.774 175.728 174.990 -0.059 0.000 1.279 338 C CA -0.760 58.228 59.018 -0.050 0.000 1.790 338 C CB 0.135 27.846 27.740 -0.047 0.000 2.328 338 C HN 0.136 nan 8.230 nan 0.000 0.579 339 I N 1.803 122.331 120.570 -0.071 0.000 2.680 339 I HA 0.559 4.729 4.170 0.000 0.000 0.291 339 I C -1.266 174.788 176.117 -0.106 0.000 1.244 339 I CA 0.223 61.478 61.300 -0.075 0.000 1.042 339 I CB 2.098 40.008 38.000 -0.152 0.000 1.277 339 I HN 0.463 nan 8.210 nan 0.000 0.423 340 S N 3.826 119.494 115.700 -0.053 0.000 2.570 340 S HA 0.557 5.027 4.470 0.000 0.000 0.270 340 S C -1.478 173.150 174.600 0.045 0.000 1.149 340 S CA -0.884 57.281 58.200 -0.058 0.000 0.837 340 S CB 0.771 63.989 63.200 0.030 0.000 1.124 340 S HN 0.627 nan 8.310 nan 0.000 0.465 341 W N 0.776 122.154 121.300 0.131 0.000 2.170 341 W HA 0.515 5.175 4.660 0.000 0.000 0.336 341 W C -0.297 176.296 176.519 0.124 0.000 1.283 341 W CA -0.518 56.929 57.345 0.171 0.000 1.224 341 W CB 0.688 30.212 29.460 0.108 0.000 1.132 341 W HN 0.473 nan 8.180 nan 0.000 0.571 342 V N 4.145 124.296 119.914 0.395 0.000 2.327 342 V HA 0.735 4.855 4.120 0.000 0.000 0.272 342 V C 0.497 176.701 176.094 0.184 0.000 1.019 342 V CA -0.193 62.239 62.300 0.220 0.000 0.814 342 V CB 0.094 32.004 31.823 0.146 0.000 1.040 342 V HN 0.974 nan 8.190 nan 0.000 0.440 343 G N 3.891 112.778 108.800 0.144 0.000 2.498 343 G HA2 -0.068 3.892 3.960 0.000 0.000 0.651 343 G HA3 -0.068 3.892 3.960 0.000 0.000 0.651 343 G C -0.515 174.410 174.900 0.041 0.000 1.284 343 G CA -0.218 44.931 45.100 0.081 0.000 0.950 343 G HN 0.446 nan 8.290 nan 0.000 0.511 344 D N -0.116 120.280 120.400 -0.007 0.000 2.462 344 D HA 0.330 4.970 4.640 0.000 0.000 0.221 344 D C 1.283 177.538 176.300 -0.075 0.000 1.173 344 D CA 0.115 54.070 54.000 -0.074 0.000 0.831 344 D CB 1.028 41.789 40.800 -0.065 0.000 1.001 344 D HN 0.360 nan 8.370 nan 0.000 0.499 345 E N -0.624 119.564 120.200 -0.019 0.000 2.538 345 E HA 0.323 4.673 4.350 0.000 0.000 0.207 345 E C 1.324 177.957 176.600 0.055 0.000 1.002 345 E CA 0.102 56.505 56.400 0.005 0.000 0.952 345 E CB 0.823 30.538 29.700 0.025 0.000 1.031 345 E HN 0.200 nan 8.360 nan 0.000 0.476 346 G N 0.383 109.232 108.800 0.082 0.000 2.278 346 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 346 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 346 G C 0.032 175.305 174.900 0.622 0.000 1.000 346 G CA -0.294 44.980 45.100 0.291 0.000 0.635 346 G HN 0.264 nan 8.290 nan 0.000 0.495 347 E N 0.305 120.749 120.200 0.406 0.000 2.392 347 E HA 0.529 4.880 4.350 0.000 0.000 0.264 347 E C -0.059 176.868 176.600 0.544 0.000 1.024 347 E CA 0.308 56.909 56.400 0.335 0.000 0.903 347 E CB 0.414 30.198 29.700 0.139 0.000 0.963 347 E HN 0.643 nan 8.360 nan 0.000 0.432 348 F N -0.321 119.807 119.950 0.296 0.000 2.645 348 F HA 0.599 5.126 4.527 0.000 0.000 0.310 348 F C -1.002 174.870 175.800 0.120 0.000 1.102 348 F CA -1.343 56.762 58.000 0.175 0.000 0.952 348 F CB 1.357 40.313 39.000 -0.074 0.000 1.326 348 F HN 0.146 nan 8.300 nan 0.000 0.456 349 K N 1.940 122.471 120.400 0.219 0.000 2.371 349 K HA 0.643 4.963 4.320 0.000 0.000 0.251 349 K C -1.784 174.929 176.600 0.187 0.000 0.934 349 K CA -0.890 55.482 56.287 0.142 0.000 0.798 349 K CB 1.801 34.365 32.500 0.106 0.000 1.204 349 K HN 0.779 nan 8.250 nan 0.000 0.427 350 L N 5.203 126.526 121.223 0.168 0.000 2.389 350 L HA 0.180 4.520 4.340 0.000 0.000 0.265 350 L C 0.904 177.744 176.870 -0.050 0.000 1.167 350 L CA 0.025 54.886 54.840 0.036 0.000 1.045 350 L CB -0.008 42.017 42.059 -0.056 0.000 1.351 350 L HN 0.651 nan 8.230 nan 0.000 0.419 351 N N 1.364 120.062 118.700 -0.003 0.000 2.258 351 N HA -0.167 4.573 4.740 0.000 0.000 0.187 351 N C 0.212 175.677 175.510 -0.075 0.000 1.012 351 N CA 1.138 54.190 53.050 0.004 0.000 0.870 351 N CB 0.140 38.636 38.487 0.015 0.000 0.977 351 N HN 0.601 nan 8.380 nan 0.000 0.434 352 Q N -0.290 119.424 119.800 -0.144 0.000 3.244 352 Q HA 0.187 4.527 4.340 0.000 0.000 0.249 352 Q C -1.851 173.991 176.000 -0.264 0.000 0.951 352 Q CA -1.426 54.267 55.803 -0.183 0.000 0.740 352 Q CB 2.095 30.778 28.738 -0.092 0.000 1.334 352 Q HN 0.093 nan 8.270 nan 0.000 0.448 353 P HA -0.236 nan 4.420 nan 0.000 0.216 353 P C 0.694 177.846 177.300 -0.246 0.000 1.153 353 P CA 1.404 64.136 63.100 -0.613 0.000 0.858 353 P CB 0.527 31.326 31.700 -1.503 0.000 0.789 354 E N -0.538 119.557 120.200 -0.175 0.000 2.152 354 E HA -0.104 4.247 4.350 0.000 0.000 0.192 354 E C 2.100 178.708 176.600 0.015 0.000 0.983 354 E CA 0.525 56.914 56.400 -0.018 0.000 0.818 354 E CB -0.917 28.776 29.700 -0.012 0.000 0.758 354 E HN 0.202 nan 8.360 nan 0.000 0.467 355 L N 0.674 121.888 121.223 -0.015 0.000 2.027 355 L HA -0.118 4.222 4.340 0.000 0.000 0.206 355 L C 2.280 179.191 176.870 0.068 0.000 1.074 355 L CA 1.278 56.129 54.840 0.019 0.000 0.745 355 L CB -0.635 41.421 42.059 -0.005 0.000 0.898 355 L HN -0.121 nan 8.230 nan 0.000 0.433 356 V N 0.400 120.345 119.914 0.052 0.000 2.332 356 V HA -0.335 3.785 4.120 0.000 0.000 0.248 356 V C 2.830 179.084 176.094 0.266 0.000 1.055 356 V CA 1.724 64.102 62.300 0.130 0.000 1.038 356 V CB -1.561 30.288 31.823 0.044 0.000 0.651 356 V HN 0.625 nan 8.190 nan 0.000 0.450 357 A N -0.787 122.157 122.820 0.207 0.000 1.877 357 A HA -0.288 4.033 4.320 0.000 0.000 0.216 357 A C 2.190 179.901 177.584 0.212 0.000 1.186 357 A CA 1.956 54.147 52.037 0.258 0.000 0.620 357 A CB -0.506 18.624 19.000 0.217 0.000 0.822 357 A HN 0.620 nan 8.150 nan 0.000 0.443 358 Q N -0.271 119.613 119.800 0.139 0.000 2.096 358 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 358 Q C 2.107 178.167 176.000 0.101 0.000 0.982 358 Q CA 1.901 57.757 55.803 0.088 0.000 0.850 358 Q CB -0.234 28.541 28.738 0.062 0.000 0.901 358 Q HN 0.651 nan 8.270 nan 0.000 0.422 359 K N 0.008 120.520 120.400 0.187 0.000 2.057 359 K HA -0.175 4.145 4.320 0.000 0.000 0.207 359 K C 1.764 178.474 176.600 0.182 0.000 1.049 359 K CA 1.217 57.661 56.287 0.261 0.000 0.931 359 K CB -0.312 32.443 32.500 0.425 0.000 0.714 359 K HN 0.432 nan 8.250 nan 0.000 0.440 360 W N 1.391 122.621 121.300 -0.117 0.000 2.355 360 W HA -0.174 4.486 4.660 0.000 0.000 0.309 360 W C 1.788 178.064 176.519 -0.405 0.000 1.206 360 W CA 1.302 58.234 57.345 -0.687 0.000 1.284 360 W CB -0.270 29.016 29.460 -0.289 0.000 1.145 360 W HN 0.155 nan 8.180 nan 0.000 0.502 361 G N 0.452 109.108 108.800 -0.240 0.000 2.450 361 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 361 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 361 G C 1.384 176.104 174.900 -0.301 0.000 1.130 361 G CA 0.950 45.850 45.100 -0.333 0.000 0.760 361 G HN 0.436 nan 8.290 nan 0.000 0.557 362 Q N -0.645 119.037 119.800 -0.196 0.000 2.230 362 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 362 Q C 2.620 178.502 176.000 -0.197 0.000 0.963 362 Q CA 0.805 56.520 55.803 -0.146 0.000 0.866 362 Q CB -0.007 28.699 28.738 -0.053 0.000 0.931 362 Q HN 0.293 nan 8.270 nan 0.000 0.452 363 R N 1.113 121.428 120.500 -0.308 0.000 2.093 363 R HA -0.018 4.322 4.340 0.000 0.000 0.224 363 R C 1.462 177.508 176.300 -0.423 0.000 1.101 363 R CA 1.242 57.153 56.100 -0.314 0.000 0.979 363 R CB 0.219 30.306 30.300 -0.356 0.000 0.877 363 R HN -0.118 nan 8.270 nan 0.000 0.441 364 K N 0.416 120.414 120.400 -0.670 0.000 2.426 364 K HA 0.086 4.407 4.320 0.000 0.000 0.193 364 K C 0.115 176.488 176.600 -0.379 0.000 1.028 364 K CA 0.315 56.228 56.287 -0.623 0.000 1.047 364 K CB -0.077 31.838 32.500 -0.974 0.000 0.821 364 K HN 0.202 nan 8.250 nan 0.000 0.513 365 N N 0.708 119.223 118.700 -0.309 0.000 2.780 365 N HA -0.170 4.571 4.740 0.000 0.000 0.248 365 N C -0.861 174.535 175.510 -0.189 0.000 1.102 365 N CA 1.261 54.190 53.050 -0.202 0.000 0.697 365 N CB -1.567 36.828 38.487 -0.153 0.000 1.028 365 N HN 0.296 nan 8.380 nan 0.000 0.554 366 K N -0.077 120.185 120.400 -0.230 0.000 2.357 366 K HA 0.530 4.850 4.320 0.000 0.000 0.251 366 K C -1.437 175.084 176.600 -0.132 0.000 1.069 366 K CA -1.092 55.085 56.287 -0.182 0.000 0.994 366 K CB 0.644 33.005 32.500 -0.232 0.000 1.411 366 K HN 0.114 nan 8.250 nan 0.000 0.450 367 P HA -0.191 nan 4.420 nan 0.000 0.217 367 P C 1.092 178.366 177.300 -0.043 0.000 1.148 367 P CA 1.928 64.990 63.100 -0.062 0.000 0.828 367 P CB 0.378 32.048 31.700 -0.050 0.000 0.783 368 T N -5.774 108.756 114.554 -0.041 0.000 3.223 368 T HA 0.352 4.702 4.350 0.000 0.000 0.259 368 T C 0.440 175.133 174.700 -0.011 0.000 1.015 368 T CA -0.505 61.583 62.100 -0.020 0.000 0.908 368 T CB -0.749 68.110 68.868 -0.016 0.000 1.054 368 T HN -0.186 nan 8.240 nan 0.000 0.567 369 M N 3.980 123.567 119.600 -0.022 0.000 2.252 369 M HA 0.400 4.880 4.480 0.000 0.000 0.333 369 M C -0.327 176.005 176.300 0.053 0.000 1.111 369 M CA -0.148 55.157 55.300 0.008 0.000 1.140 369 M CB -0.019 32.566 32.600 -0.024 0.000 1.538 369 M HN 0.582 nan 8.290 nan 0.000 0.448 370 N N 2.226 120.979 118.700 0.088 0.000 3.020 370 N HA 0.151 4.892 4.740 0.000 0.000 0.248 370 N C -0.384 175.219 175.510 0.156 0.000 1.480 370 N CA -0.731 52.386 53.050 0.111 0.000 0.874 370 N CB -0.154 38.381 38.487 0.079 0.000 1.433 370 N HN 0.582 nan 8.380 nan 0.000 0.530 371 Y N -0.212 120.110 120.300 0.037 0.000 2.207 371 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 371 Y C 2.505 178.437 175.900 0.055 0.000 1.156 371 Y CA 3.122 61.241 58.100 0.032 0.000 1.182 371 Y CB -0.896 37.554 38.460 -0.016 0.000 0.979 371 Y HN 0.764 nan 8.280 nan 0.000 0.521 372 E N 0.797 120.937 120.200 -0.101 0.000 2.033 372 E HA -0.280 4.070 4.350 0.000 0.000 0.199 372 E C 2.076 178.583 176.600 -0.154 0.000 1.011 372 E CA 2.304 58.604 56.400 -0.166 0.000 0.815 372 E CB -0.852 28.823 29.700 -0.041 0.000 0.755 372 E HN 0.694 nan 8.360 nan 0.000 0.451 373 K N -0.452 119.918 120.400 -0.051 0.000 2.097 373 K HA 0.131 4.451 4.320 0.000 0.000 0.205 373 K C 2.414 179.025 176.600 0.018 0.000 1.050 373 K CA 1.141 57.425 56.287 -0.005 0.000 0.938 373 K CB -0.175 32.349 32.500 0.040 0.000 0.718 373 K HN 0.351 nan 8.250 nan 0.000 0.442 374 L N 1.295 122.540 121.223 0.036 0.000 2.093 374 L HA -0.193 4.147 4.340 0.000 0.000 0.208 374 L C 2.340 179.167 176.870 -0.071 0.000 1.085 374 L CA 1.503 56.389 54.840 0.077 0.000 0.755 374 L CB -0.290 41.877 42.059 0.179 0.000 0.904 374 L HN 0.219 nan 8.230 nan 0.000 0.435 375 S N -0.626 114.913 115.700 -0.269 0.000 2.383 375 S HA -0.234 4.236 4.470 0.000 0.000 0.227 375 S C 2.065 176.550 174.600 -0.193 0.000 1.026 375 S CA 0.921 58.949 58.200 -0.286 0.000 0.981 375 S CB -0.455 62.395 63.200 -0.584 0.000 0.818 375 S HN 0.388 nan 8.310 nan 0.000 0.472 376 R N 2.617 123.004 120.500 -0.187 0.000 2.073 376 R HA 0.152 4.492 4.340 0.000 0.000 0.234 376 R C 2.347 178.532 176.300 -0.192 0.000 1.134 376 R CA 1.778 57.746 56.100 -0.219 0.000 0.952 376 R CB -1.427 28.774 30.300 -0.165 0.000 0.850 376 R HN 0.467 nan 8.270 nan 0.000 0.433 377 A N 0.118 122.946 122.820 0.013 0.000 1.972 377 A HA -0.089 4.231 4.320 0.000 0.000 0.219 377 A C 1.982 179.710 177.584 0.240 0.000 1.169 377 A CA 1.261 53.431 52.037 0.221 0.000 0.635 377 A CB -0.507 18.658 19.000 0.275 0.000 0.810 377 A HN 0.319 nan 8.150 nan 0.000 0.446 378 L N -0.333 120.904 121.223 0.022 0.000 2.156 378 L HA -0.017 4.323 4.340 0.000 0.000 0.208 378 L C 2.483 179.260 176.870 -0.156 0.000 1.095 378 L CA 1.487 56.294 54.840 -0.054 0.000 0.770 378 L CB -0.664 41.212 42.059 -0.305 0.000 0.914 378 L HN 0.342 nan 8.230 nan 0.000 0.439 379 R N -2.237 117.978 120.500 -0.474 0.000 2.115 379 R HA -0.169 4.171 4.340 0.000 0.000 0.230 379 R C 2.058 177.988 176.300 -0.616 0.000 1.111 379 R CA 1.047 56.449 56.100 -1.163 0.000 0.976 379 R CB -0.390 29.425 30.300 -0.808 0.000 0.870 379 R HN 0.280 nan 8.270 nan 0.000 0.445 380 Y N -0.533 119.651 120.300 -0.193 0.000 2.403 380 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 380 Y C 1.503 177.367 175.900 -0.061 0.000 1.143 380 Y CA 0.799 58.837 58.100 -0.103 0.000 1.257 380 Y CB -0.350 38.054 38.460 -0.094 0.000 0.984 380 Y HN 0.076 nan 8.280 nan 0.000 0.550 381 Y N -2.660 117.698 120.300 0.097 0.000 2.561 381 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 381 Y C 1.693 177.759 175.900 0.276 0.000 1.141 381 Y CA 0.277 58.472 58.100 0.159 0.000 1.303 381 Y CB -0.520 38.022 38.460 0.136 0.000 1.015 381 Y HN 0.093 nan 8.280 nan 0.000 0.547 382 Y N 0.446 120.871 120.300 0.209 0.000 2.333 382 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 382 Y C 1.795 177.752 175.900 0.094 0.000 1.144 382 Y CA 1.088 59.267 58.100 0.132 0.000 1.228 382 Y CB -1.122 37.396 38.460 0.098 0.000 0.985 382 Y HN 0.424 nan 8.280 nan 0.000 0.542 383 D N -1.441 119.106 120.400 0.245 0.000 2.289 383 D HA 0.059 4.699 4.640 0.000 0.000 0.207 383 D C 1.606 177.969 176.300 0.106 0.000 0.966 383 D CA 0.791 54.878 54.000 0.145 0.000 0.868 383 D CB -0.502 40.365 40.800 0.112 0.000 0.943 383 D HN 0.137 nan 8.370 nan 0.000 0.514 384 G N -0.444 108.426 108.800 0.118 0.000 2.510 384 G HA2 0.240 4.200 3.960 0.000 0.000 0.280 384 G HA3 0.240 4.200 3.960 0.000 0.000 0.280 384 G C -0.084 174.865 174.900 0.082 0.000 1.386 384 G CA -0.514 44.634 45.100 0.079 0.000 1.047 384 G HN 0.000 nan 8.290 nan 0.000 0.527 385 D N -0.502 119.930 120.400 0.053 0.000 2.593 385 D HA 0.167 4.807 4.640 0.000 0.000 0.241 385 D C 1.103 177.427 176.300 0.041 0.000 1.257 385 D CA -0.149 53.876 54.000 0.043 0.000 0.828 385 D CB 1.212 42.023 40.800 0.017 0.000 1.049 385 D HN 0.158 nan 8.370 nan 0.000 0.490 386 M N -0.210 119.434 119.600 0.074 0.000 3.127 386 M HA 0.303 4.783 4.480 0.000 0.000 0.228 386 M C -0.411 175.932 176.300 0.072 0.000 1.558 386 M CA 1.036 56.371 55.300 0.058 0.000 1.349 386 M CB 0.850 33.453 32.600 0.006 0.000 1.098 386 M HN -0.234 nan 8.290 nan 0.000 0.582 387 I N 0.390 121.006 120.570 0.076 0.000 2.689 387 I HA 0.463 4.633 4.170 0.000 0.000 0.299 387 I C -0.911 175.306 176.117 0.167 0.000 1.059 387 I CA -1.082 60.205 61.300 -0.023 0.000 1.055 387 I CB 1.995 39.804 38.000 -0.319 0.000 1.243 387 I HN 0.536 nan 8.210 nan 0.000 0.425 388 C N 2.861 122.228 119.300 0.112 0.000 3.236 388 C HA 0.742 5.202 4.460 0.000 0.000 0.312 388 C C -0.472 174.486 174.990 -0.053 0.000 1.374 388 C CA -1.032 57.974 59.018 -0.020 0.000 1.455 388 C CB 1.676 29.348 27.740 -0.113 0.000 1.834 388 C HN 0.861 nan 8.230 nan 0.000 0.460 389 K N 0.730 120.902 120.400 -0.379 0.000 2.107 389 K HA 0.675 4.995 4.320 0.000 0.000 0.251 389 K C -0.918 175.491 176.600 -0.319 0.000 1.012 389 K CA -0.315 55.761 56.287 -0.351 0.000 0.920 389 K CB 0.953 33.218 32.500 -0.392 0.000 1.033 389 K HN 0.682 nan 8.250 nan 0.000 0.478 390 V N 4.551 124.258 119.914 -0.345 0.000 2.311 390 V HA 0.163 4.283 4.120 0.000 0.000 0.275 390 V C -0.223 175.740 176.094 -0.218 0.000 1.022 390 V CA -0.670 61.490 62.300 -0.232 0.000 0.830 390 V CB 0.833 32.538 31.823 -0.198 0.000 1.012 390 V HN 0.787 nan 8.190 nan 0.000 0.452 391 Q N 3.477 123.172 119.800 -0.174 0.000 2.262 391 Q HA 0.182 4.522 4.340 0.000 0.000 0.298 391 Q C 1.286 177.213 176.000 -0.122 0.000 1.083 391 Q CA 1.421 57.140 55.803 -0.141 0.000 0.962 391 Q CB 0.285 28.957 28.738 -0.110 0.000 1.104 391 Q HN 1.150 nan 8.270 nan 0.000 0.376 392 G N 3.966 112.693 108.800 -0.123 0.000 2.268 392 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 392 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 392 G C -0.378 174.444 174.900 -0.130 0.000 1.010 392 G CA 0.240 45.274 45.100 -0.110 0.000 0.618 392 G HN 0.585 nan 8.290 nan 0.000 0.516 393 K N 1.269 121.577 120.400 -0.152 0.000 2.253 393 K HA 0.439 4.759 4.320 0.000 0.000 0.277 393 K C 0.537 177.004 176.600 -0.221 0.000 1.053 393 K CA -0.753 55.437 56.287 -0.162 0.000 0.892 393 K CB 1.448 33.867 32.500 -0.135 0.000 1.102 393 K HN 0.318 nan 8.250 nan 0.000 0.469 394 R N 2.771 123.105 120.500 -0.275 0.000 2.504 394 R HA -0.122 4.218 4.340 0.000 0.000 0.291 394 R C -0.468 175.582 176.300 -0.417 0.000 0.974 394 R CA 0.441 56.239 56.100 -0.503 0.000 1.077 394 R CB -0.093 29.812 30.300 -0.659 0.000 0.926 394 R HN 0.653 nan 8.270 nan 0.000 0.407 395 F N 0.615 120.514 119.950 -0.085 0.000 3.048 395 F HA -0.237 4.291 4.527 0.000 0.000 0.287 395 F C -0.329 175.416 175.800 -0.092 0.000 0.796 395 F CA 0.226 58.194 58.000 -0.053 0.000 1.111 395 F CB -2.154 36.789 39.000 -0.094 0.000 1.320 395 F HN 0.225 nan 8.300 nan 0.000 0.430 396 V N 0.268 120.093 119.914 -0.148 0.000 2.427 396 V HA 0.573 4.693 4.120 0.000 0.000 0.286 396 V C 0.139 175.893 176.094 -0.565 0.000 1.034 396 V CA -0.815 61.341 62.300 -0.241 0.000 0.893 396 V CB 1.632 33.351 31.823 -0.173 0.000 0.982 396 V HN 0.137 nan 8.190 nan 0.000 0.452 397 Y N 2.351 122.292 120.300 -0.598 0.000 2.693 397 Y HA 0.709 5.260 4.550 0.000 0.000 0.331 397 Y C 0.062 175.540 175.900 -0.704 0.000 1.092 397 Y CA -1.176 56.534 58.100 -0.649 0.000 1.131 397 Y CB 1.857 39.877 38.460 -0.733 0.000 1.318 397 Y HN 0.472 nan 8.280 nan 0.000 0.510 398 K N 0.616 120.920 120.400 -0.161 0.000 2.501 398 K HA 0.431 4.751 4.320 0.000 0.000 0.252 398 K C -2.125 174.623 176.600 0.247 0.000 0.934 398 K CA -0.550 55.798 56.287 0.101 0.000 0.797 398 K CB 1.027 33.569 32.500 0.070 0.000 1.270 398 K HN 0.512 nan 8.250 nan 0.000 0.431 399 F N 4.409 124.634 119.950 0.457 0.000 2.439 399 F HA 0.067 4.594 4.527 0.000 0.000 0.356 399 F C 1.389 177.310 175.800 0.201 0.000 1.161 399 F CA -0.170 58.039 58.000 0.349 0.000 1.151 399 F CB 1.117 40.369 39.000 0.419 0.000 1.222 399 F HN 0.398 nan 8.300 nan 0.000 0.558 400 V N 0.911 120.982 119.914 0.262 0.000 3.623 400 V HA -0.005 4.115 4.120 0.000 0.000 0.271 400 V C 0.871 177.049 176.094 0.139 0.000 1.248 400 V CA -0.348 62.051 62.300 0.165 0.000 1.156 400 V CB -1.757 30.124 31.823 0.097 0.000 0.870 400 V HN 0.712 nan 8.190 nan 0.000 0.453 401 C N 0.005 119.412 119.300 0.179 0.000 2.500 401 C HA 0.614 5.074 4.460 0.000 0.000 0.367 401 C C 0.465 175.504 174.990 0.081 0.000 1.283 401 C CA -0.636 58.442 59.018 0.100 0.000 2.456 401 C CB 0.547 28.324 27.740 0.062 0.000 2.457 401 C HN 0.518 nan 8.230 nan 0.000 0.632 402 D N 0.931 121.353 120.400 0.036 0.000 2.402 402 D HA 0.217 4.857 4.640 0.000 0.000 0.235 402 D C 0.975 177.277 176.300 0.003 0.000 1.226 402 D CA -0.115 53.895 54.000 0.017 0.000 0.918 402 D CB 0.034 40.838 40.800 0.007 0.000 1.043 402 D HN 0.619 nan 8.370 nan 0.000 0.506 403 L N 3.256 124.475 121.223 -0.007 0.000 2.083 403 L HA -0.135 4.205 4.340 0.000 0.000 0.209 403 L C 2.342 179.199 176.870 -0.021 0.000 1.083 403 L CA 0.900 55.722 54.840 -0.029 0.000 0.752 403 L CB -0.242 41.769 42.059 -0.080 0.000 0.899 403 L HN 0.383 nan 8.230 nan 0.000 0.433 404 K N -0.317 120.070 120.400 -0.021 0.000 2.103 404 K HA -0.170 4.150 4.320 0.000 0.000 0.207 404 K C 1.875 178.453 176.600 -0.036 0.000 1.048 404 K CA 1.815 58.087 56.287 -0.024 0.000 0.930 404 K CB 0.024 32.514 32.500 -0.016 0.000 0.716 404 K HN 0.195 nan 8.250 nan 0.000 0.444 405 T N 0.878 115.419 114.554 -0.022 0.000 2.978 405 T HA -0.039 4.311 4.350 0.000 0.000 0.262 405 T C 1.481 176.174 174.700 -0.011 0.000 1.063 405 T CA 0.639 62.727 62.100 -0.019 0.000 1.140 405 T CB -0.054 68.808 68.868 -0.010 0.000 0.886 405 T HN 0.110 nan 8.240 nan 0.000 0.470 406 L N 2.161 123.383 121.223 -0.002 0.000 1.961 406 L HA 0.128 4.468 4.340 0.000 0.000 0.209 406 L C 1.933 178.819 176.870 0.028 0.000 1.075 406 L CA 1.826 56.681 54.840 0.023 0.000 0.749 406 L CB -0.428 41.649 42.059 0.029 0.000 0.890 406 L HN 0.375 nan 8.230 nan 0.000 0.433 407 I N -4.406 116.172 120.570 0.013 0.000 3.968 407 I HA 0.470 4.640 4.170 0.000 0.000 0.328 407 I C 1.460 177.525 176.117 -0.087 0.000 1.290 407 I CA 0.550 61.850 61.300 0.001 0.000 1.163 407 I CB 0.014 38.038 38.000 0.041 0.000 1.024 407 I HN 0.406 nan 8.210 nan 0.000 0.413 408 G N 0.909 109.637 108.800 -0.120 0.000 2.213 408 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 408 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 408 G C -0.274 174.400 174.900 -0.375 0.000 0.992 408 G CA -0.248 44.690 45.100 -0.270 0.000 0.632 408 G HN 0.338 nan 8.290 nan 0.000 0.511 409 Y N 1.313 121.588 120.300 -0.042 0.000 2.477 409 Y HA 0.668 5.218 4.550 0.000 0.000 0.347 409 Y C 0.765 176.602 175.900 -0.104 0.000 0.981 409 Y CA -0.896 57.164 58.100 -0.067 0.000 1.033 409 Y CB 1.891 40.311 38.460 -0.066 0.000 1.245 409 Y HN 0.413 nan 8.280 nan 0.000 0.455 410 S N 0.551 116.286 115.700 0.059 0.000 2.634 410 S HA 0.531 5.001 4.470 0.000 0.000 0.261 410 S C 1.289 175.750 174.600 -0.232 0.000 1.271 410 S CA -0.149 58.004 58.200 -0.077 0.000 0.985 410 S CB 1.113 64.268 63.200 -0.075 0.000 0.968 410 S HN 0.861 nan 8.310 nan 0.000 0.568 411 A N 0.939 123.527 122.820 -0.386 0.000 1.902 411 A HA 0.125 4.445 4.320 0.000 0.000 0.217 411 A C 2.397 179.545 177.584 -0.727 0.000 1.181 411 A CA 1.895 53.418 52.037 -0.857 0.000 0.623 411 A CB -1.756 16.758 19.000 -0.810 0.000 0.818 411 A HN 1.304 nan 8.150 nan 0.000 0.443 412 A N -0.168 122.419 122.820 -0.389 0.000 1.877 412 A HA -0.184 4.136 4.320 0.000 0.000 0.216 412 A C 1.923 179.363 177.584 -0.239 0.000 1.186 412 A CA 1.794 53.673 52.037 -0.263 0.000 0.620 412 A CB -0.554 18.355 19.000 -0.153 0.000 0.822 412 A HN 0.621 nan 8.150 nan 0.000 0.443 413 E N -0.199 119.876 120.200 -0.209 0.000 2.072 413 E HA -0.103 4.248 4.350 0.000 0.000 0.191 413 E C 1.962 178.370 176.600 -0.319 0.000 0.985 413 E CA 1.089 57.358 56.400 -0.219 0.000 0.801 413 E CB -0.267 29.372 29.700 -0.101 0.000 0.750 413 E HN 0.605 nan 8.360 nan 0.000 0.452 414 L N 1.030 122.075 121.223 -0.297 0.000 2.046 414 L HA -0.192 4.148 4.340 0.000 0.000 0.208 414 L C 2.366 179.139 176.870 -0.161 0.000 1.077 414 L CA 0.918 55.623 54.840 -0.226 0.000 0.747 414 L CB -0.365 41.609 42.059 -0.141 0.000 0.896 414 L HN 0.167 nan 8.230 nan 0.000 0.432 415 N N 0.270 118.794 118.700 -0.294 0.000 2.188 415 N HA -0.214 4.526 4.740 0.000 0.000 0.184 415 N C 1.978 177.461 175.510 -0.046 0.000 1.018 415 N CA 1.096 54.090 53.050 -0.094 0.000 0.858 415 N CB -0.098 38.285 38.487 -0.173 0.000 0.989 415 N HN 0.153 nan 8.380 nan 0.000 0.426 416 R N 0.543 120.975 120.500 -0.114 0.000 2.066 416 R HA -0.058 4.282 4.340 0.000 0.000 0.232 416 R C 2.018 178.265 176.300 -0.089 0.000 1.131 416 R CA 1.051 57.096 56.100 -0.091 0.000 0.955 416 R CB -0.632 29.599 30.300 -0.116 0.000 0.851 416 R HN 0.295 nan 8.270 nan 0.000 0.432 417 L N 0.563 121.702 121.223 -0.141 0.000 2.056 417 L HA -0.118 4.222 4.340 0.000 0.000 0.207 417 L C 2.644 179.479 176.870 -0.059 0.000 1.078 417 L CA 0.838 55.597 54.840 -0.135 0.000 0.749 417 L CB -0.361 41.552 42.059 -0.244 0.000 0.901 417 L HN 0.077 nan 8.230 nan 0.000 0.433 418 V N 0.064 119.969 119.914 -0.015 0.000 2.548 418 V HA -0.206 3.914 4.120 0.000 0.000 0.249 418 V C 2.169 178.277 176.094 0.023 0.000 1.055 418 V CA 1.496 63.813 62.300 0.027 0.000 1.065 418 V CB 0.029 31.907 31.823 0.093 0.000 0.681 418 V HN 0.289 nan 8.190 nan 0.000 0.462 419 I N -0.010 120.574 120.570 0.023 0.000 2.353 419 I HA -0.192 3.978 4.170 0.000 0.000 0.248 419 I C 2.463 178.581 176.117 0.001 0.000 1.119 419 I CA 1.838 63.149 61.300 0.019 0.000 1.417 419 I CB -0.358 37.654 38.000 0.021 0.000 1.078 419 I HN 0.435 nan 8.210 nan 0.000 0.421 420 E N 0.503 120.695 120.200 -0.013 0.000 2.077 420 E HA -0.290 4.060 4.350 0.000 0.000 0.193 420 E C 2.377 178.970 176.600 -0.012 0.000 0.989 420 E CA 1.611 58.001 56.400 -0.018 0.000 0.800 420 E CB -0.088 29.592 29.700 -0.033 0.000 0.746 420 E HN 0.538 nan 8.360 nan 0.000 0.452 421 C N 1.133 120.426 119.300 -0.011 0.000 2.453 421 C HA -0.086 4.374 4.460 0.000 0.000 0.277 421 C C 2.701 177.690 174.990 -0.002 0.000 1.262 421 C CA 1.358 60.372 59.018 -0.006 0.000 1.718 421 C CB -0.980 26.757 27.740 -0.005 0.000 2.031 421 C HN 0.627 nan 8.230 nan 0.000 0.480 422 E N -0.593 119.608 120.200 0.002 0.000 2.153 422 E HA -0.243 4.107 4.350 0.000 0.000 0.194 422 E C 2.079 178.681 176.600 0.003 0.000 0.988 422 E CA 1.172 57.574 56.400 0.004 0.000 0.811 422 E CB -0.179 29.526 29.700 0.008 0.000 0.746 422 E HN 0.634 nan 8.360 nan 0.000 0.466 423 Q N 0.650 120.451 119.800 0.002 0.000 2.046 423 Q HA -0.119 4.222 4.340 0.000 0.000 0.200 423 Q C 2.091 178.091 176.000 -0.000 0.000 0.975 423 Q CA 1.184 56.988 55.803 0.001 0.000 0.836 423 Q CB -0.187 28.551 28.738 -0.001 0.000 0.896 423 Q HN 0.290 nan 8.270 nan 0.000 0.428 424 K N 0.808 121.207 120.400 -0.001 0.000 2.097 424 K HA -0.160 4.160 4.320 0.000 0.000 0.206 424 K C 2.126 178.726 176.600 -0.000 0.000 1.049 424 K CA 1.126 57.413 56.287 -0.001 0.000 0.933 424 K CB -0.059 32.440 32.500 -0.002 0.000 0.717 424 K HN 0.080 nan 8.250 nan 0.000 0.442 425 K N 1.404 121.804 120.400 0.000 0.000 2.025 425 K HA -0.119 4.201 4.320 0.000 0.000 0.207 425 K C 2.014 178.615 176.600 0.001 0.000 1.049 425 K CA 1.070 57.358 56.287 0.001 0.000 0.933 425 K CB -0.043 32.458 32.500 0.001 0.000 0.714 425 K HN 0.049 nan 8.250 nan 0.000 0.438 426 L N 0.642 121.866 121.223 0.002 0.000 2.093 426 L HA -0.103 4.237 4.340 0.000 0.000 0.208 426 L C 2.678 179.549 176.870 0.002 0.000 1.085 426 L CA 1.054 55.895 54.840 0.002 0.000 0.755 426 L CB -0.527 41.533 42.059 0.003 0.000 0.904 426 L HN 0.298 nan 8.230 nan 0.000 0.435 427 A N 0.083 122.904 122.820 0.001 0.000 1.930 427 A HA -0.216 4.104 4.320 0.000 0.000 0.217 427 A C 2.473 180.057 177.584 0.001 0.000 1.175 427 A CA 1.566 53.604 52.037 0.001 0.000 0.627 427 A CB -0.488 18.512 19.000 0.000 0.000 0.815 427 A HN 0.345 nan 8.150 nan 0.000 0.443 428 R N -1.030 119.471 120.500 0.001 0.000 2.073 428 R HA 0.051 4.391 4.340 0.000 0.000 0.229 428 R C 0.850 177.151 176.300 0.001 0.000 1.120 428 R CA 0.691 56.791 56.100 0.001 0.000 0.967 428 R CB -0.211 30.090 30.300 0.001 0.000 0.862 428 R HN 0.543 nan 8.270 nan 0.000 0.436 429 M N 0.000 119.601 119.600 0.002 0.000 2.572 429 M HA 0.000 4.480 4.480 0.000 0.000 0.227 429 M CA 0.000 55.301 55.300 0.002 0.000 0.988 429 M CB 0.000 32.601 32.600 0.002 0.000 1.302 429 M HN 0.000 nan 8.290 nan 0.000 0.411