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 2awx_1_B DATA FIRST_RESID 317 DATA SEQUENCE IMEIKLIKGP KGLGFSIAGG VGNQHIPGDN SIYVTKIIEG GAAHKDGKLQ DATA SEQUENCE IGDKLLAVNS VSLEEVTHEE AVTALKNTSD FVYLKVAKP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 317 I C 0.000 176.113 176.117 -0.007 0.000 1.063 317 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 317 I CB 0.000 38.001 38.000 0.002 0.000 1.214 318 M N 4.441 124.029 119.600 -0.020 0.000 2.593 318 M HA 0.526 5.006 4.480 0.000 0.000 0.290 318 M C -1.037 175.230 176.300 -0.056 0.000 1.244 318 M CA -0.386 54.895 55.300 -0.031 0.000 0.857 318 M CB 2.312 34.887 32.600 -0.041 0.000 1.738 318 M HN 0.282 nan 8.290 nan 0.000 0.461 319 E N 1.434 121.585 120.200 -0.083 0.000 2.183 319 E HA 0.724 5.074 4.350 0.000 0.000 0.271 319 E C -1.323 175.104 176.600 -0.289 0.000 0.919 319 E CA -0.460 55.814 56.400 -0.209 0.000 0.781 319 E CB 2.167 31.763 29.700 -0.174 0.000 1.140 319 E HN 0.489 nan 8.360 nan 0.000 0.402 320 I N 2.644 122.989 120.570 -0.374 0.000 2.466 320 I HA 0.315 4.485 4.170 0.000 0.000 0.289 320 I C -0.536 175.378 176.117 -0.339 0.000 1.026 320 I CA -0.724 60.411 61.300 -0.275 0.000 1.078 320 I CB 1.700 39.592 38.000 -0.180 0.000 1.249 320 I HN 0.208 nan 8.210 nan 0.000 0.429 321 K N 7.112 127.377 120.400 -0.224 0.000 2.274 321 K HA 0.740 5.060 4.320 0.000 0.000 0.262 321 K C -1.313 175.296 176.600 0.014 0.000 0.961 321 K CA -0.538 55.682 56.287 -0.112 0.000 0.833 321 K CB 2.118 34.590 32.500 -0.048 0.000 1.102 321 K HN 0.441 nan 8.250 nan 0.000 0.436 322 L N 4.034 125.303 121.223 0.076 0.000 2.370 322 L HA 0.557 4.897 4.340 0.000 0.000 0.266 322 L C -0.485 176.445 176.870 0.100 0.000 1.002 322 L CA -1.078 53.812 54.840 0.084 0.000 0.818 322 L CB 2.016 44.125 42.059 0.085 0.000 1.325 322 L HN 0.484 nan 8.230 nan 0.000 0.418 323 I N 2.445 123.035 120.570 0.032 0.000 2.325 323 I HA 0.197 4.367 4.170 0.000 0.000 0.291 323 I C 0.372 176.433 176.117 -0.094 0.000 1.019 323 I CA -0.390 60.840 61.300 -0.118 0.000 1.302 323 I CB 1.262 39.163 38.000 -0.165 0.000 1.401 323 I HN 0.521 nan 8.210 nan 0.000 0.485 324 K N 5.020 125.346 120.400 -0.123 0.000 2.412 324 K HA 0.256 4.576 4.320 0.000 0.000 0.281 324 K C 0.293 176.841 176.600 -0.086 0.000 1.027 324 K CA -0.093 56.147 56.287 -0.078 0.000 0.989 324 K CB 0.747 33.201 32.500 -0.076 0.000 0.935 324 K HN 0.817 nan 8.250 nan 0.000 0.475 325 G N 3.777 112.545 108.800 -0.053 0.000 2.537 325 G HA2 0.233 4.193 3.960 0.000 0.000 0.297 325 G HA3 0.233 4.193 3.960 0.000 0.000 0.297 325 G C -1.775 173.097 174.900 -0.046 0.000 1.310 325 G CA -1.211 43.862 45.100 -0.046 0.000 1.027 325 G HN 0.493 nan 8.290 nan 0.000 0.505 326 P HA -0.003 nan 4.420 nan 0.000 0.216 326 P C 1.331 178.612 177.300 -0.031 0.000 1.150 326 P CA 0.862 63.942 63.100 -0.033 0.000 0.837 326 P CB 0.256 31.942 31.700 -0.024 0.000 0.786 327 K N -0.516 119.867 120.400 -0.028 0.000 2.684 327 K HA 0.517 4.837 4.320 0.000 0.000 0.215 327 K C 0.943 177.516 176.600 -0.046 0.000 1.073 327 K CA 0.348 56.616 56.287 -0.031 0.000 1.197 327 K CB -0.261 32.228 32.500 -0.019 0.000 0.955 327 K HN 0.494 nan 8.250 nan 0.000 0.473 328 G N 0.543 109.311 108.800 -0.054 0.000 2.527 328 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 328 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 328 G C 0.506 175.366 174.900 -0.067 0.000 1.291 328 G CA -0.096 44.958 45.100 -0.077 0.000 0.904 328 G HN 0.324 nan 8.290 nan 0.000 0.577 329 L N 1.670 122.827 121.223 -0.110 0.000 2.446 329 L HA 0.405 4.745 4.340 0.000 0.000 0.219 329 L C 2.188 179.084 176.870 0.043 0.000 1.116 329 L CA 1.054 55.875 54.840 -0.031 0.000 0.844 329 L CB -0.325 41.712 42.059 -0.037 0.000 0.970 329 L HN 2.233 nan 8.230 nan 0.000 0.457 330 G N 1.041 109.805 108.800 -0.059 0.000 2.248 330 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 330 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 330 G C -0.164 174.830 174.900 0.156 0.000 1.082 330 G CA 0.280 45.401 45.100 0.036 0.000 0.863 330 G HN 0.359 nan 8.290 nan 0.000 0.495 331 F N -1.770 118.185 119.950 0.008 0.000 2.662 331 F HA 0.881 5.408 4.527 0.001 0.000 0.312 331 F C -0.220 175.584 175.800 0.006 0.000 1.113 331 F CA -1.323 56.680 58.000 0.006 0.000 0.951 331 F CB 0.936 39.940 39.000 0.006 0.000 1.344 331 F HN 0.107 nan 8.300 nan 0.000 0.462 332 S N 1.557 117.392 115.700 0.226 0.000 2.578 332 S HA 0.857 5.327 4.470 0.000 0.000 0.301 332 S C -0.595 174.146 174.600 0.235 0.000 1.091 332 S CA -0.679 57.602 58.200 0.135 0.000 1.032 332 S CB 1.647 64.899 63.200 0.086 0.000 1.064 332 S HN 0.783 nan 8.310 nan 0.000 0.508 333 I N -1.072 119.609 120.570 0.184 0.000 2.934 333 I HA 1.032 5.202 4.170 0.000 0.000 0.306 333 I C -0.531 175.714 176.117 0.213 0.000 1.110 333 I CA -1.161 60.257 61.300 0.196 0.000 1.019 333 I CB 1.910 40.028 38.000 0.197 0.000 1.227 333 I HN 0.691 nan 8.210 nan 0.000 0.434 334 A N 2.082 124.991 122.820 0.148 0.000 2.552 334 A HA 1.030 5.351 4.320 0.000 0.000 0.288 334 A C -0.038 177.661 177.584 0.193 0.000 1.193 334 A CA -0.417 51.697 52.037 0.128 0.000 0.713 334 A CB 0.776 19.771 19.000 -0.008 0.000 1.305 334 A HN 2.301 nan 8.150 nan 0.000 0.424 335 G N -1.776 107.151 108.800 0.213 0.000 2.610 335 G HA2 0.617 4.577 3.960 0.000 0.000 0.304 335 G HA3 0.617 4.577 3.960 0.000 0.000 0.304 335 G C 0.891 175.945 174.900 0.256 0.000 1.309 335 G CA 0.600 45.856 45.100 0.261 0.000 0.906 335 G HN 3.130 nan 8.290 nan 0.000 0.521 336 G N -2.852 106.053 108.800 0.174 0.000 2.484 336 G HA2 0.408 4.369 3.960 0.000 0.000 0.685 336 G HA3 0.408 4.369 3.960 0.000 0.000 0.685 336 G C -0.314 174.647 174.900 0.102 0.000 1.294 336 G CA 0.266 45.448 45.100 0.136 0.000 0.879 336 G HN 1.964 nan 8.290 nan 0.000 0.646 337 V N 1.767 121.725 119.914 0.073 0.000 2.493 337 V HA 0.395 4.515 4.120 0.000 0.000 0.292 337 V C 1.910 178.039 176.094 0.059 0.000 1.016 337 V CA 2.202 64.536 62.300 0.057 0.000 1.097 337 V CB 0.443 32.291 31.823 0.041 0.000 0.947 337 V HN 2.787 nan 8.190 nan 0.000 0.479 338 G N 4.578 113.408 108.800 0.051 0.000 2.157 338 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 338 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 338 G C 0.218 175.142 174.900 0.041 0.000 0.979 338 G CA 0.350 45.475 45.100 0.042 0.000 0.650 338 G HN 0.893 nan 8.290 nan 0.000 0.529 339 N N 0.155 118.888 118.700 0.055 0.000 2.604 339 N HA 0.195 4.935 4.740 0.000 0.000 0.284 339 N C 0.136 175.691 175.510 0.075 0.000 1.716 339 N CA -0.204 52.871 53.050 0.041 0.000 0.859 339 N CB 0.320 38.820 38.487 0.022 0.000 1.403 339 N HN 0.501 nan 8.380 nan 0.000 0.501 340 Q N 0.196 120.043 119.800 0.078 0.000 2.255 340 Q HA -0.036 4.305 4.340 0.000 0.000 0.280 340 Q C 0.494 176.573 176.000 0.132 0.000 1.068 340 Q CA 0.259 56.130 55.803 0.114 0.000 0.911 340 Q CB 0.853 29.639 28.738 0.079 0.000 1.157 340 Q HN 0.482 nan 8.270 nan 0.000 0.380 341 H N 3.068 122.197 119.070 0.097 0.000 2.428 341 H HA 0.099 4.655 4.556 0.000 0.000 0.296 341 H C -0.167 175.163 175.328 0.004 0.000 1.062 341 H CA 1.142 57.229 56.048 0.065 0.000 1.350 341 H CB 0.449 30.300 29.762 0.149 0.000 1.403 341 H HN 0.492 nan 8.280 nan 0.000 0.533 342 I N 1.423 121.990 120.570 -0.004 0.000 2.499 342 I HA 0.282 4.452 4.170 0.000 0.000 0.288 342 I C -2.462 173.655 176.117 -0.001 0.000 1.048 342 I CA -2.549 58.704 61.300 -0.078 0.000 1.062 342 I CB 2.403 40.364 38.000 -0.065 0.000 1.238 342 I HN -0.043 nan 8.210 nan 0.000 0.426 343 P HA 0.068 nan 4.420 nan 0.000 0.261 343 P C 0.843 178.153 177.300 0.017 0.000 1.183 343 P CA 0.846 63.945 63.100 -0.001 0.000 0.761 343 P CB 0.465 32.156 31.700 -0.015 0.000 0.785 344 G N 1.858 110.676 108.800 0.031 0.000 2.194 344 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 344 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 344 G C -0.194 174.740 174.900 0.056 0.000 0.987 344 G CA -0.035 45.086 45.100 0.036 0.000 0.635 344 G HN 0.642 nan 8.290 nan 0.000 0.520 345 D N 0.069 120.518 120.400 0.083 0.000 2.549 345 D HA 0.486 5.126 4.640 0.000 0.000 0.251 345 D C 0.607 176.994 176.300 0.145 0.000 1.153 345 D CA -0.767 53.308 54.000 0.125 0.000 0.861 345 D CB 0.591 41.500 40.800 0.182 0.000 1.207 345 D HN -0.054 nan 8.370 nan 0.000 0.543 346 N N 1.404 120.167 118.700 0.104 0.000 2.280 346 N HA 0.035 4.775 4.740 0.000 0.000 0.192 346 N C -0.020 175.528 175.510 0.063 0.000 1.109 346 N CA -0.078 53.024 53.050 0.087 0.000 0.855 346 N CB 0.422 38.942 38.487 0.055 0.000 0.974 346 N HN 0.239 nan 8.380 nan 0.000 0.482 347 S N 1.139 116.860 115.700 0.033 0.000 2.576 347 S HA 0.131 4.601 4.470 0.000 0.000 0.272 347 S C 0.578 175.067 174.600 -0.186 0.000 1.352 347 S CA -0.168 57.933 58.200 -0.165 0.000 1.021 347 S CB 0.908 63.849 63.200 -0.432 0.000 0.887 347 S HN 0.061 nan 8.310 nan 0.000 0.542 348 I N 2.447 122.871 120.570 -0.243 0.000 2.371 348 I HA 0.288 4.458 4.170 0.000 0.000 0.290 348 I C -0.473 175.436 176.117 -0.346 0.000 1.028 348 I CA -0.193 61.016 61.300 -0.151 0.000 1.345 348 I CB -0.301 37.654 38.000 -0.075 0.000 1.407 348 I HN 0.531 nan 8.210 nan 0.000 0.501 349 Y N 4.235 124.507 120.300 -0.046 0.000 2.485 349 Y HA 0.425 4.975 4.550 0.000 0.000 0.345 349 Y C 0.234 176.072 175.900 -0.102 0.000 0.998 349 Y CA -0.922 57.114 58.100 -0.107 0.000 1.059 349 Y CB 1.847 40.176 38.460 -0.219 0.000 1.234 349 Y HN 0.191 nan 8.280 nan 0.000 0.461 350 V N 2.396 122.363 119.914 0.087 0.000 2.555 350 V HA 0.085 4.205 4.120 0.000 0.000 0.286 350 V C 0.713 176.831 176.094 0.040 0.000 1.044 350 V CA 0.743 63.074 62.300 0.052 0.000 1.026 350 V CB 0.825 32.613 31.823 -0.057 0.000 0.981 350 V HN 1.087 nan 8.190 nan 0.000 0.480 351 T N 0.971 115.557 114.554 0.054 0.000 2.999 351 T HA 0.297 4.647 4.350 0.000 0.000 0.247 351 T C 0.492 175.223 174.700 0.052 0.000 1.012 351 T CA -0.101 62.016 62.100 0.029 0.000 1.048 351 T CB 0.526 69.406 68.868 0.020 0.000 1.020 351 T HN 0.419 nan 8.240 nan 0.000 0.478 352 K N 0.888 121.336 120.400 0.080 0.000 2.527 352 K HA 0.564 4.885 4.320 0.000 0.000 0.260 352 K C -1.599 175.059 176.600 0.096 0.000 0.937 352 K CA -0.736 55.589 56.287 0.064 0.000 0.826 352 K CB 2.517 35.047 32.500 0.050 0.000 1.359 352 K HN 0.116 nan 8.250 nan 0.000 0.434 353 I N 3.535 124.135 120.570 0.050 0.000 2.382 353 I HA 0.292 4.463 4.170 0.000 0.000 0.286 353 I C 0.102 176.223 176.117 0.006 0.000 1.002 353 I CA -0.863 60.478 61.300 0.068 0.000 1.135 353 I CB 1.199 39.218 38.000 0.031 0.000 1.288 353 I HN 0.381 nan 8.210 nan 0.000 0.448 354 I N 4.765 125.366 120.570 0.051 0.000 2.471 354 I HA 0.085 4.255 4.170 0.000 0.000 0.286 354 I C 0.938 177.056 176.117 0.002 0.000 1.079 354 I CA -0.140 61.170 61.300 0.016 0.000 1.398 354 I CB 0.212 38.232 38.000 0.033 0.000 1.403 354 I HN 0.664 nan 8.210 nan 0.000 0.530 355 E N 4.541 124.705 120.200 -0.060 0.000 2.417 355 E HA 0.243 4.594 4.350 0.000 0.000 0.261 355 E C 1.167 177.866 176.600 0.166 0.000 1.000 355 E CA 0.845 57.212 56.400 -0.055 0.000 0.919 355 E CB 0.300 29.960 29.700 -0.067 0.000 0.955 355 E HN 0.879 nan 8.360 nan 0.000 0.455 356 G N 2.797 111.873 108.800 0.461 0.000 2.179 356 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 356 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 356 G C 0.490 175.468 174.900 0.131 0.000 0.977 356 G CA -0.007 45.226 45.100 0.221 0.000 0.641 356 G HN 0.885 nan 8.290 nan 0.000 0.533 357 G N -1.048 107.847 108.800 0.158 0.000 2.588 357 G HA2 0.682 4.642 3.960 0.000 0.000 0.281 357 G HA3 0.682 4.642 3.960 0.000 0.000 0.281 357 G C 1.323 176.281 174.900 0.097 0.000 1.236 357 G CA 0.816 45.976 45.100 0.100 0.000 0.969 357 G HN 1.211 nan 8.290 nan 0.000 0.504 358 A N -0.261 122.603 122.820 0.074 0.000 1.902 358 A HA 0.128 4.448 4.320 0.000 0.000 0.217 358 A C 2.699 180.335 177.584 0.087 0.000 1.181 358 A CA 2.603 54.676 52.037 0.060 0.000 0.623 358 A CB -0.838 18.190 19.000 0.047 0.000 0.818 358 A HN 1.240 nan 8.150 nan 0.000 0.443 359 A N -1.437 121.472 122.820 0.149 0.000 1.930 359 A HA -0.160 4.160 4.320 0.000 0.000 0.217 359 A C 2.091 179.759 177.584 0.141 0.000 1.175 359 A CA 1.632 53.757 52.037 0.146 0.000 0.627 359 A CB -0.925 18.212 19.000 0.228 0.000 0.815 359 A HN 0.807 nan 8.150 nan 0.000 0.443 360 H N -0.344 118.757 119.070 0.051 0.000 2.326 360 H HA -0.123 4.434 4.556 0.001 0.000 0.301 360 H C 2.236 177.575 175.328 0.019 0.000 1.081 360 H CA 1.722 57.788 56.048 0.030 0.000 1.334 360 H CB -0.083 29.698 29.762 0.032 0.000 1.385 360 H HN 0.476 nan 8.280 nan 0.000 0.504 361 K N 0.402 120.737 120.400 -0.108 0.000 2.020 361 K HA -0.241 4.079 4.320 0.000 0.000 0.212 361 K C 2.023 178.568 176.600 -0.092 0.000 1.050 361 K CA 2.295 58.487 56.287 -0.158 0.000 0.929 361 K CB -0.294 32.164 32.500 -0.069 0.000 0.714 361 K HN 0.309 nan 8.250 nan 0.000 0.443 362 D N -1.793 118.589 120.400 -0.029 0.000 2.123 362 D HA -0.144 4.496 4.640 0.000 0.000 0.196 362 D C 1.226 177.515 176.300 -0.019 0.000 0.992 362 D CA 2.460 56.450 54.000 -0.016 0.000 0.833 362 D CB -0.079 40.721 40.800 0.000 0.000 0.954 362 D HN 0.556 nan 8.370 nan 0.000 0.455 363 G N -0.488 108.311 108.800 -0.001 0.000 2.225 363 G HA2 -0.388 3.572 3.960 0.000 0.000 0.254 363 G HA3 -0.388 3.572 3.960 0.000 0.000 0.254 363 G C 1.279 176.183 174.900 0.007 0.000 0.988 363 G CA 0.688 45.796 45.100 0.014 0.000 0.625 363 G HN 0.441 nan 8.290 nan 0.000 0.527 364 K N -0.727 119.665 120.400 -0.014 0.000 2.076 364 K HA 0.272 4.592 4.320 0.000 0.000 0.204 364 K C 1.238 177.810 176.600 -0.046 0.000 1.051 364 K CA 0.516 56.784 56.287 -0.032 0.000 0.949 364 K CB 0.086 32.556 32.500 -0.049 0.000 0.726 364 K HN 0.335 nan 8.250 nan 0.000 0.443 365 L N 1.999 123.183 121.223 -0.064 0.000 2.426 365 L HA -0.005 4.336 4.340 0.000 0.000 0.271 365 L C -0.616 176.214 176.870 -0.067 0.000 1.169 365 L CA 0.669 55.444 54.840 -0.110 0.000 0.836 365 L CB 0.597 42.533 42.059 -0.205 0.000 1.112 365 L HN 0.079 nan 8.230 nan 0.000 0.465 366 Q N 4.550 124.308 119.800 -0.070 0.000 2.394 366 Q HA 0.424 4.765 4.340 0.000 0.000 0.273 366 Q C -0.629 175.354 176.000 -0.029 0.000 1.089 366 Q CA -0.884 54.900 55.803 -0.033 0.000 0.812 366 Q CB 2.157 30.885 28.738 -0.017 0.000 1.353 366 Q HN 0.612 nan 8.270 nan 0.000 0.438 367 I N 1.060 121.625 120.570 -0.008 0.000 2.845 367 I HA -0.032 4.138 4.170 0.000 0.000 0.296 367 I C 1.380 177.508 176.117 0.018 0.000 1.216 367 I CA 1.911 63.215 61.300 0.007 0.000 1.438 367 I CB 0.131 38.138 38.000 0.011 0.000 1.342 367 I HN 1.008 nan 8.210 nan 0.000 0.577 368 G N 3.695 112.520 108.800 0.040 0.000 2.217 368 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 368 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 368 G C 0.058 175.062 174.900 0.173 0.000 0.990 368 G CA -0.256 44.888 45.100 0.072 0.000 0.627 368 G HN 0.596 nan 8.290 nan 0.000 0.522 369 D N 0.831 121.288 120.400 0.096 0.000 2.399 369 D HA 0.380 5.020 4.640 0.000 0.000 0.241 369 D C 0.612 176.966 176.300 0.089 0.000 1.133 369 D CA 0.294 54.333 54.000 0.064 0.000 0.890 369 D CB 0.893 41.669 40.800 -0.041 0.000 1.201 369 D HN 0.435 nan 8.370 nan 0.000 0.432 370 K N 2.411 122.813 120.400 0.003 0.000 2.227 370 K HA 0.251 4.572 4.320 0.000 0.000 0.280 370 K C -0.508 175.989 176.600 -0.172 0.000 1.041 370 K CA -0.539 55.616 56.287 -0.221 0.000 0.905 370 K CB 0.450 32.792 32.500 -0.263 0.000 1.068 370 K HN 0.371 nan 8.250 nan 0.000 0.470 371 L N 7.135 128.246 121.223 -0.186 0.000 2.315 371 L HA 0.127 4.467 4.340 0.000 0.000 0.283 371 L C 1.080 177.889 176.870 -0.102 0.000 1.089 371 L CA -0.244 54.524 54.840 -0.119 0.000 0.833 371 L CB 0.700 42.715 42.059 -0.073 0.000 1.170 371 L HN 0.770 nan 8.230 nan 0.000 0.442 372 L N 3.414 124.595 121.223 -0.069 0.000 2.298 372 L HA 0.298 4.638 4.340 0.000 0.000 0.209 372 L C 0.765 177.624 176.870 -0.018 0.000 1.084 372 L CA 0.332 55.143 54.840 -0.047 0.000 0.816 372 L CB 0.166 42.206 42.059 -0.032 0.000 0.967 372 L HN 0.740 nan 8.230 nan 0.000 0.460 373 A N -0.779 122.041 122.820 0.002 0.000 2.605 373 A HA 0.637 4.957 4.320 0.000 0.000 0.294 373 A C -1.524 176.092 177.584 0.053 0.000 1.062 373 A CA -0.378 51.676 52.037 0.029 0.000 0.682 373 A CB 1.651 20.678 19.000 0.045 0.000 1.278 373 A HN -0.225 nan 8.150 nan 0.000 0.410 374 V N 3.383 123.335 119.914 0.063 0.000 2.443 374 V HA 0.403 4.523 4.120 0.000 0.000 0.293 374 V C 0.526 176.675 176.094 0.093 0.000 1.021 374 V CA -0.539 61.815 62.300 0.089 0.000 0.848 374 V CB 0.976 32.846 31.823 0.080 0.000 0.998 374 V HN 1.084 nan 8.190 nan 0.000 0.424 375 N N 2.842 121.625 118.700 0.139 0.000 1.320 375 N HA -0.310 4.430 4.740 0.000 0.000 0.139 375 N C 1.642 177.186 175.510 0.056 0.000 0.550 375 N CA 2.039 55.156 53.050 0.113 0.000 1.036 375 N CB -1.017 37.520 38.487 0.083 0.000 1.344 375 N HN 0.655 nan 8.380 nan 0.000 0.468 376 S N 0.133 115.849 115.700 0.028 0.000 2.558 376 S HA 0.250 4.721 4.470 0.000 0.000 0.217 376 S C 0.134 174.740 174.600 0.011 0.000 0.975 376 S CA -0.027 58.177 58.200 0.006 0.000 0.912 376 S CB 0.136 63.335 63.200 -0.002 0.000 0.776 376 S HN 0.295 nan 8.310 nan 0.000 0.526 377 V N 2.257 122.184 119.914 0.021 0.000 2.350 377 V HA 0.389 4.509 4.120 0.000 0.000 0.276 377 V C 0.281 176.383 176.094 0.014 0.000 1.028 377 V CA -0.747 61.561 62.300 0.014 0.000 0.860 377 V CB 1.183 33.014 31.823 0.013 0.000 0.990 377 V HN 0.257 nan 8.190 nan 0.000 0.453 378 S N 4.832 120.536 115.700 0.007 0.000 2.549 378 S HA 0.379 4.850 4.470 0.000 0.000 0.279 378 S C 0.442 175.039 174.600 -0.004 0.000 1.321 378 S CA -0.420 57.782 58.200 0.003 0.000 1.054 378 S CB 0.334 63.534 63.200 -0.000 0.000 0.899 378 S HN 0.636 nan 8.310 nan 0.000 0.497 379 L N 2.862 124.078 121.223 -0.011 0.000 2.872 379 L HA 0.348 4.688 4.340 0.000 0.000 0.245 379 L C 1.079 177.931 176.870 -0.030 0.000 1.211 379 L CA -0.252 54.575 54.840 -0.022 0.000 1.013 379 L CB -0.584 41.456 42.059 -0.030 0.000 1.326 379 L HN 0.802 nan 8.230 nan 0.000 0.525 380 E N 1.098 121.285 120.200 -0.022 0.000 2.180 380 E HA 0.215 4.565 4.350 0.000 0.000 0.283 380 E C 0.467 177.061 176.600 -0.010 0.000 1.061 380 E CA -0.450 55.937 56.400 -0.021 0.000 0.861 380 E CB 0.102 29.793 29.700 -0.016 0.000 1.056 380 E HN 0.336 nan 8.360 nan 0.000 0.407 381 E N -0.963 119.233 120.200 -0.007 0.000 2.271 381 E HA -0.161 4.190 4.350 0.000 0.000 0.223 381 E C 0.091 176.696 176.600 0.009 0.000 1.223 381 E CA 1.048 57.452 56.400 0.006 0.000 0.704 381 E CB -2.843 26.861 29.700 0.008 0.000 1.194 381 E HN 1.123 nan 8.360 nan 0.000 0.375 382 V N -2.570 117.349 119.914 0.008 0.000 3.019 382 V HA 0.797 4.917 4.120 0.000 0.000 0.317 382 V C 0.956 177.067 176.094 0.028 0.000 1.094 382 V CA -0.273 62.034 62.300 0.012 0.000 1.000 382 V CB 2.072 33.895 31.823 -0.000 0.000 1.060 382 V HN 0.266 nan 8.190 nan 0.000 0.443 383 T N -1.444 113.129 114.554 0.032 0.000 2.828 383 T HA 0.220 4.571 4.350 0.000 0.000 0.290 383 T C 0.907 175.650 174.700 0.072 0.000 1.019 383 T CA 0.938 63.075 62.100 0.060 0.000 1.031 383 T CB 0.424 69.325 68.868 0.054 0.000 1.001 383 T HN 0.973 nan 8.240 nan 0.000 0.531 384 H N 0.130 119.213 119.070 0.022 0.000 2.387 384 H HA -0.062 4.494 4.556 0.000 0.000 0.299 384 H C 2.105 177.443 175.328 0.016 0.000 1.099 384 H CA 2.267 58.328 56.048 0.023 0.000 1.315 384 H CB -0.042 29.738 29.762 0.029 0.000 1.380 384 H HN 0.786 nan 8.280 nan 0.000 0.513 385 E N 0.773 121.013 120.200 0.066 0.000 2.077 385 E HA -0.151 4.199 4.350 0.000 0.000 0.193 385 E C 2.072 178.650 176.600 -0.036 0.000 0.989 385 E CA 1.567 57.974 56.400 0.011 0.000 0.800 385 E CB -0.120 29.605 29.700 0.041 0.000 0.746 385 E HN 0.648 nan 8.360 nan 0.000 0.452 386 E N -0.219 119.968 120.200 -0.022 0.000 2.070 386 E HA -0.249 4.102 4.350 0.000 0.000 0.197 386 E C 1.996 178.563 176.600 -0.055 0.000 1.004 386 E CA 1.237 57.621 56.400 -0.027 0.000 0.805 386 E CB -0.250 29.444 29.700 -0.010 0.000 0.744 386 E HN 0.355 nan 8.360 nan 0.000 0.451 387 A N 0.770 123.534 122.820 -0.093 0.000 1.877 387 A HA -0.148 4.172 4.320 0.000 0.000 0.216 387 A C 2.509 180.003 177.584 -0.150 0.000 1.186 387 A CA 1.251 53.214 52.037 -0.122 0.000 0.620 387 A CB -0.684 18.214 19.000 -0.170 0.000 0.822 387 A HN 0.128 nan 8.150 nan 0.000 0.443 388 V N -0.171 119.607 119.914 -0.227 0.000 2.295 388 V HA -0.243 3.877 4.120 0.000 0.000 0.246 388 V C 2.768 178.808 176.094 -0.090 0.000 1.049 388 V CA 2.516 64.711 62.300 -0.174 0.000 1.024 388 V CB -1.261 30.463 31.823 -0.166 0.000 0.648 388 V HN 0.622 nan 8.190 nan 0.000 0.447 389 T N 0.465 114.980 114.554 -0.065 0.000 2.684 389 T HA -0.223 4.128 4.350 0.000 0.000 0.267 389 T C 2.048 176.730 174.700 -0.031 0.000 1.036 389 T CA 1.757 63.835 62.100 -0.038 0.000 1.148 389 T CB -0.492 68.362 68.868 -0.024 0.000 0.863 389 T HN 0.587 nan 8.240 nan 0.000 0.436 390 A N 0.864 123.666 122.820 -0.030 0.000 1.940 390 A HA 0.006 4.326 4.320 0.000 0.000 0.219 390 A C 2.296 179.876 177.584 -0.008 0.000 1.176 390 A CA 1.243 53.273 52.037 -0.012 0.000 0.631 390 A CB -0.753 18.243 19.000 -0.005 0.000 0.814 390 A HN 0.485 nan 8.150 nan 0.000 0.446 391 L N -1.138 120.069 121.223 -0.028 0.000 2.095 391 L HA -0.095 4.245 4.340 0.000 0.000 0.204 391 L C 2.543 179.381 176.870 -0.052 0.000 1.080 391 L CA 1.271 56.088 54.840 -0.038 0.000 0.759 391 L CB -0.313 41.697 42.059 -0.080 0.000 0.914 391 L HN 0.294 nan 8.230 nan 0.000 0.439 392 K N -0.107 120.260 120.400 -0.054 0.000 2.148 392 K HA -0.104 4.216 4.320 0.000 0.000 0.204 392 K C 1.443 178.026 176.600 -0.028 0.000 1.050 392 K CA 0.889 57.148 56.287 -0.047 0.000 0.942 392 K CB -0.072 32.403 32.500 -0.041 0.000 0.724 392 K HN 0.226 nan 8.250 nan 0.000 0.446 393 N N 1.129 119.818 118.700 -0.017 0.000 2.521 393 N HA -0.055 4.685 4.740 0.000 0.000 0.188 393 N C 0.011 175.524 175.510 0.005 0.000 1.146 393 N CA 0.477 53.524 53.050 -0.005 0.000 0.893 393 N CB -0.027 38.459 38.487 -0.002 0.000 0.975 393 N HN 0.286 nan 8.380 nan 0.000 0.451 394 T N -1.736 112.822 114.554 0.006 0.000 2.898 394 T HA 0.385 4.736 4.350 0.000 0.000 0.301 394 T C 1.056 175.765 174.700 0.015 0.000 1.049 394 T CA -0.694 61.420 62.100 0.024 0.000 1.095 394 T CB 1.504 70.391 68.868 0.032 0.000 0.976 394 T HN 0.106 nan 8.240 nan 0.000 0.539 395 S N 1.418 117.138 115.700 0.034 0.000 2.638 395 S HA 0.328 4.798 4.470 0.000 0.000 0.256 395 S C 0.807 175.405 174.600 -0.003 0.000 1.089 395 S CA -0.610 57.602 58.200 0.020 0.000 1.020 395 S CB -0.065 63.160 63.200 0.043 0.000 1.252 395 S HN 0.649 nan 8.310 nan 0.000 0.542 396 D N 0.698 121.079 120.400 -0.032 0.000 2.116 396 D HA 0.060 4.700 4.640 0.000 0.000 0.193 396 D C -0.192 175.902 176.300 -0.344 0.000 0.998 396 D CA 1.418 55.281 54.000 -0.228 0.000 0.836 396 D CB -0.301 40.309 40.800 -0.318 0.000 0.951 396 D HN 0.368 nan 8.370 nan 0.000 0.449 397 F N -0.502 119.470 119.950 0.036 0.000 2.495 397 F HA 0.437 4.964 4.527 0.000 0.000 0.327 397 F C -0.037 175.805 175.800 0.070 0.000 1.103 397 F CA -0.961 57.071 58.000 0.052 0.000 0.949 397 F CB 2.121 41.155 39.000 0.057 0.000 1.142 397 F HN -0.423 nan 8.300 nan 0.000 0.457 398 V N 2.930 123.002 119.914 0.263 0.000 2.709 398 V HA 0.308 4.428 4.120 0.000 0.000 0.308 398 V C -1.374 174.852 176.094 0.220 0.000 1.062 398 V CA -1.128 61.297 62.300 0.209 0.000 0.901 398 V CB 1.947 33.859 31.823 0.149 0.000 1.003 398 V HN 0.580 nan 8.190 nan 0.000 0.425 399 Y N 4.743 125.095 120.300 0.086 0.000 2.328 399 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 399 Y C -0.352 175.575 175.900 0.046 0.000 1.008 399 Y CA -0.464 57.670 58.100 0.056 0.000 1.129 399 Y CB 1.340 39.821 38.460 0.035 0.000 1.185 399 Y HN 0.494 nan 8.280 nan 0.000 0.476 400 L N 6.192 127.341 121.223 -0.123 0.000 2.341 400 L HA 0.490 4.830 4.340 0.000 0.000 0.278 400 L C -0.639 176.173 176.870 -0.096 0.000 1.005 400 L CA -0.983 53.824 54.840 -0.056 0.000 0.818 400 L CB 1.865 43.867 42.059 -0.095 0.000 1.259 400 L HN 0.460 nan 8.230 nan 0.000 0.418 401 K N 3.512 123.914 120.400 0.003 0.000 2.240 401 K HA 0.600 4.920 4.320 0.000 0.000 0.271 401 K C -0.886 175.690 176.600 -0.040 0.000 1.018 401 K CA -0.509 55.780 56.287 0.003 0.000 0.874 401 K CB 1.462 33.998 32.500 0.059 0.000 1.098 401 K HN 0.482 nan 8.250 nan 0.000 0.458 402 V N 0.319 120.197 119.914 -0.060 0.000 2.864 402 V HA 0.934 5.054 4.120 0.000 0.000 0.314 402 V C -0.881 175.184 176.094 -0.048 0.000 1.073 402 V CA -0.956 61.301 62.300 -0.072 0.000 0.956 402 V CB 1.581 33.343 31.823 -0.102 0.000 1.023 402 V HN 0.797 nan 8.190 nan 0.000 0.435 403 A N 2.494 125.287 122.820 -0.044 0.000 2.401 403 A HA 0.828 5.148 4.320 0.000 0.000 0.310 403 A C -0.323 177.262 177.584 0.001 0.000 1.075 403 A CA -0.958 51.067 52.037 -0.020 0.000 0.746 403 A CB 1.509 20.498 19.000 -0.018 0.000 1.277 403 A HN 0.798 nan 8.150 nan 0.000 0.425 404 K N 1.477 121.885 120.400 0.013 0.000 2.202 404 K HA 0.374 4.695 4.320 0.000 0.000 0.264 404 K C -2.053 174.585 176.600 0.064 0.000 1.010 404 K CA -1.231 55.075 56.287 0.031 0.000 0.940 404 K CB -0.046 32.466 32.500 0.019 0.000 0.983 404 K HN 0.511 nan 8.250 nan 0.000 0.475 405 P HA 0.000 nan 4.420 nan 0.000 0.216 405 P CA 0.000 63.176 63.100 0.127 0.000 0.800 405 P CB 0.000 31.746 31.700 0.077 0.000 0.726