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 3a4s_1_C DATA FIRST_RESID 339 DATA SEQUENCE QELRLRVQGK EKHQMLEISL SPDSPLKVLM SHYEEAMGLS GHKLSFFFDG DATA SEQUENCE TKLSGKELPA DLGLESGDLI EVWG 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 339 Q HA 0.000 nan 4.340 nan 0.000 0.000 339 Q C 0.000 175.995 176.000 -0.008 0.000 0.000 339 Q CA 0.000 55.800 55.803 -0.005 0.000 0.000 339 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 340 E N 2.390 122.586 120.200 -0.007 0.000 2.167 340 E HA 0.391 4.689 4.350 -0.086 0.000 0.284 340 E C -0.622 175.970 176.600 -0.013 0.000 1.016 340 E CA -0.475 55.919 56.400 -0.010 0.000 0.817 340 E CB 0.909 30.605 29.700 -0.006 0.000 1.080 340 E HN 0.357 nan 8.360 nan 0.000 0.397 341 L N 3.730 124.940 121.223 -0.021 0.000 2.295 341 L HA 0.432 4.720 4.340 -0.086 0.000 0.288 341 L C 0.013 176.865 176.870 -0.029 0.000 1.079 341 L CA -0.874 53.951 54.840 -0.025 0.000 0.830 341 L CB 0.406 42.444 42.059 -0.033 0.000 1.200 341 L HN 0.373 nan 8.230 nan 0.000 0.438 342 R N 4.805 125.293 120.500 -0.021 0.000 2.272 342 R HA 0.463 4.751 4.340 -0.086 0.000 0.334 342 R C -0.790 175.495 176.300 -0.025 0.000 1.117 342 R CA -0.538 55.549 56.100 -0.023 0.000 0.966 342 R CB 0.185 30.478 30.300 -0.013 0.000 1.049 342 R HN 0.698 nan 8.270 nan 0.000 0.477 343 L N 2.896 124.095 121.223 -0.039 0.000 2.469 343 L HA 0.527 4.816 4.340 -0.086 0.000 0.253 343 L C 0.641 177.497 176.870 -0.023 0.000 1.143 343 L CA -1.131 53.688 54.840 -0.036 0.000 0.804 343 L CB 0.594 42.614 42.059 -0.065 0.000 1.214 343 L HN 0.546 nan 8.230 nan 0.000 0.476 344 R N -0.200 120.297 120.500 -0.006 0.000 2.673 344 R HA 0.684 4.973 4.340 -0.086 0.000 0.281 344 R C -1.672 174.630 176.300 0.003 0.000 0.991 344 R CA -0.835 55.268 56.100 0.005 0.000 0.896 344 R CB 2.383 32.695 30.300 0.021 0.000 1.201 344 R HN 0.229 nan 8.270 nan 0.000 0.457 345 V N 2.644 122.544 119.914 -0.023 0.000 2.540 345 V HA 0.309 4.378 4.120 -0.086 0.000 0.302 345 V C -0.411 175.639 176.094 -0.073 0.000 1.035 345 V CA -0.770 61.468 62.300 -0.104 0.000 0.873 345 V CB 1.656 33.246 31.823 -0.389 0.000 0.992 345 V HN 0.774 nan 8.190 nan 0.000 0.428 346 Q N 3.444 123.210 119.800 -0.056 0.000 2.365 346 Q HA 0.841 5.129 4.340 -0.086 0.000 0.269 346 Q C -0.172 175.774 176.000 -0.090 0.000 1.061 346 Q CA -0.678 55.101 55.803 -0.041 0.000 0.816 346 Q CB 2.572 31.293 28.738 -0.028 0.000 1.325 346 Q HN 0.716 nan 8.270 nan 0.000 0.446 347 G N 1.311 110.056 108.800 -0.092 0.000 2.938 347 G HA2 0.242 4.151 3.960 -0.086 0.000 0.258 347 G HA3 0.242 4.151 3.960 -0.086 0.000 0.258 347 G C -0.046 174.701 174.900 -0.254 0.000 1.356 347 G CA -0.792 44.201 45.100 -0.177 0.000 1.052 347 G HN 0.647 nan 8.290 nan 0.000 0.550 348 K N -0.661 119.552 120.400 -0.313 0.000 2.097 348 K HA -0.005 4.263 4.320 -0.086 0.000 0.205 348 K C 0.711 177.171 176.600 -0.232 0.000 1.050 348 K CA 0.841 56.949 56.287 -0.298 0.000 0.938 348 K CB 0.099 32.417 32.500 -0.303 0.000 0.718 348 K HN 0.427 nan 8.250 nan 0.000 0.442 349 E N 0.956 120.999 120.200 -0.261 0.000 2.277 349 E HA 0.016 4.314 4.350 -0.086 0.000 0.274 349 E C 0.496 176.909 176.600 -0.311 0.000 1.022 349 E CA -0.177 56.031 56.400 -0.319 0.000 0.853 349 E CB 1.608 31.005 29.700 -0.506 0.000 1.086 349 E HN -0.123 nan 8.360 nan 0.000 0.397 350 K N 2.645 122.911 120.400 -0.224 0.000 2.020 350 K HA -0.271 3.997 4.320 -0.086 0.000 0.212 350 K C 1.657 178.201 176.600 -0.093 0.000 1.050 350 K CA 2.478 58.693 56.287 -0.120 0.000 0.929 350 K CB -0.483 31.986 32.500 -0.051 0.000 0.714 350 K HN 0.791 nan 8.250 nan 0.000 0.443 351 H N 0.100 119.164 119.070 -0.010 0.000 2.545 351 H HA -0.018 4.495 4.556 -0.071 0.000 0.282 351 H C 0.205 175.537 175.328 0.008 0.000 1.020 351 H CA 1.108 57.154 56.048 -0.003 0.000 1.243 351 H CB -0.640 29.115 29.762 -0.011 0.000 1.377 351 H HN 0.483 nan 8.280 nan 0.000 0.581 352 Q N 0.144 119.910 119.800 -0.057 0.000 2.936 352 Q HA 0.312 4.600 4.340 -0.086 0.000 0.383 352 Q C -0.889 175.189 176.000 0.131 0.000 1.167 352 Q CA -0.342 55.516 55.803 0.091 0.000 1.038 352 Q CB 0.121 28.862 28.738 0.004 0.000 1.409 352 Q HN 0.235 nan 8.270 nan 0.000 0.448 353 M N 2.363 122.039 119.600 0.127 0.000 2.043 353 M HA 0.316 4.744 4.480 -0.086 0.000 0.322 353 M C -1.471 174.926 176.300 0.161 0.000 0.962 353 M CA -0.602 54.774 55.300 0.126 0.000 0.927 353 M CB 1.718 34.353 32.600 0.058 0.000 1.466 353 M HN 0.453 nan 8.290 nan 0.000 0.412 354 L N 3.306 124.682 121.223 0.255 0.000 2.296 354 L HA 0.535 4.823 4.340 -0.086 0.000 0.286 354 L C -0.408 176.533 176.870 0.118 0.000 1.023 354 L CA -0.085 54.886 54.840 0.219 0.000 0.812 354 L CB 1.398 43.675 42.059 0.364 0.000 1.223 354 L HN 0.693 nan 8.230 nan 0.000 0.421 355 E N 5.592 125.826 120.200 0.056 0.000 2.115 355 E HA 0.435 4.733 4.350 -0.086 0.000 0.282 355 E C -1.291 175.279 176.600 -0.049 0.000 0.987 355 E CA -0.347 56.058 56.400 0.008 0.000 0.797 355 E CB 0.681 30.389 29.700 0.013 0.000 1.086 355 E HN 0.656 nan 8.360 nan 0.000 0.397 356 I N 3.396 123.910 120.570 -0.092 0.000 2.406 356 I HA 0.147 4.265 4.170 -0.086 0.000 0.290 356 I C -0.016 176.041 176.117 -0.099 0.000 0.999 356 I CA -0.795 60.396 61.300 -0.182 0.000 1.124 356 I CB 2.018 39.840 38.000 -0.296 0.000 1.289 356 I HN 0.381 nan 8.210 nan 0.000 0.441 357 S N 6.809 122.468 115.700 -0.068 0.000 2.411 357 S HA 0.380 4.798 4.470 -0.086 0.000 0.304 357 S C -0.538 174.044 174.600 -0.029 0.000 1.098 357 S CA -0.496 57.683 58.200 -0.034 0.000 1.068 357 S CB -0.073 63.120 63.200 -0.011 0.000 1.032 357 S HN 0.384 nan 8.310 nan 0.000 0.511 358 L N 5.033 126.232 121.223 -0.040 0.000 2.360 358 L HA 0.584 4.872 4.340 -0.086 0.000 0.271 358 L C 0.077 176.929 176.870 -0.030 0.000 1.057 358 L CA 0.174 54.992 54.840 -0.037 0.000 0.803 358 L CB 1.817 43.840 42.059 -0.060 0.000 1.207 358 L HN 0.552 nan 8.230 nan 0.000 0.445 359 S N 4.172 119.858 115.700 -0.024 0.000 2.554 359 S HA 0.338 4.756 4.470 -0.086 0.000 0.278 359 S C -1.968 172.614 174.600 -0.031 0.000 1.242 359 S CA -0.846 57.341 58.200 -0.022 0.000 1.051 359 S CB 1.139 64.331 63.200 -0.013 0.000 0.986 359 S HN 0.553 nan 8.310 nan 0.000 0.502 360 P HA -0.098 nan 4.420 nan 0.000 0.223 360 P C 0.382 177.663 177.300 -0.032 0.000 1.144 360 P CA 1.065 64.145 63.100 -0.033 0.000 0.783 360 P CB 0.135 31.820 31.700 -0.025 0.000 0.771 361 D N -1.547 118.838 120.400 -0.026 0.000 2.259 361 D HA 0.029 4.617 4.640 -0.086 0.000 0.216 361 D C 0.588 176.872 176.300 -0.027 0.000 0.961 361 D CA 0.582 54.568 54.000 -0.023 0.000 0.878 361 D CB -0.434 40.356 40.800 -0.017 0.000 1.009 361 D HN 0.074 nan 8.370 nan 0.000 0.490 362 S N 2.817 118.501 115.700 -0.026 0.000 2.552 362 S HA 0.109 4.527 4.470 -0.086 0.000 0.289 362 S C -2.028 172.546 174.600 -0.043 0.000 1.304 362 S CA -0.789 57.393 58.200 -0.029 0.000 1.063 362 S CB 1.092 64.279 63.200 -0.022 0.000 0.848 362 S HN 0.043 nan 8.310 nan 0.000 0.499 363 P HA 0.285 nan 4.420 nan 0.000 0.329 363 P C 0.682 177.933 177.300 -0.083 0.000 1.319 363 P CA -0.508 62.555 63.100 -0.061 0.000 0.742 363 P CB 0.438 32.105 31.700 -0.054 0.000 1.564 364 L N -1.690 119.471 121.223 -0.104 0.000 2.556 364 L HA 0.151 4.439 4.340 -0.086 0.000 0.226 364 L C 2.148 178.916 176.870 -0.170 0.000 1.089 364 L CA 0.503 55.254 54.840 -0.149 0.000 0.864 364 L CB -0.403 41.553 42.059 -0.170 0.000 1.067 364 L HN 0.218 nan 8.230 nan 0.000 0.477 365 K N 0.921 121.247 120.400 -0.123 0.000 2.097 365 K HA -0.158 4.110 4.320 -0.086 0.000 0.206 365 K C 1.891 178.442 176.600 -0.082 0.000 1.049 365 K CA 1.587 57.809 56.287 -0.108 0.000 0.933 365 K CB -0.532 31.929 32.500 -0.066 0.000 0.717 365 K HN 0.114 nan 8.250 nan 0.000 0.442 366 V N 0.446 120.327 119.914 -0.056 0.000 2.453 366 V HA -0.081 3.987 4.120 -0.086 0.000 0.247 366 V C 1.996 178.102 176.094 0.021 0.000 1.048 366 V CA 1.687 63.980 62.300 -0.011 0.000 1.049 366 V CB -0.198 31.624 31.823 -0.001 0.000 0.672 366 V HN 0.473 nan 8.190 nan 0.000 0.457 367 L N -0.634 120.567 121.223 -0.037 0.000 2.109 367 L HA -0.086 4.202 4.340 -0.086 0.000 0.207 367 L C 2.380 179.222 176.870 -0.047 0.000 1.086 367 L CA 2.015 56.835 54.840 -0.033 0.000 0.760 367 L CB -0.214 41.781 42.059 -0.107 0.000 0.910 367 L HN 0.294 nan 8.230 nan 0.000 0.437 368 M N -0.842 118.618 119.600 -0.232 0.000 2.086 368 M HA -0.181 4.247 4.480 -0.086 0.000 0.261 368 M C 2.330 178.656 176.300 0.043 0.000 1.067 368 M CA 1.904 56.970 55.300 -0.391 0.000 1.116 368 M CB -0.432 31.746 32.600 -0.704 0.000 1.348 368 M HN 0.231 nan 8.290 nan 0.000 0.407 369 S N -0.722 115.001 115.700 0.039 0.000 2.382 369 S HA -0.171 4.247 4.470 -0.086 0.000 0.228 369 S C 1.827 176.517 174.600 0.151 0.000 1.027 369 S CA 1.011 59.267 58.200 0.094 0.000 0.991 369 S CB -0.611 62.614 63.200 0.043 0.000 0.823 369 S HN 0.450 nan 8.310 nan 0.000 0.469 370 H N 0.218 119.327 119.070 0.065 0.000 2.387 370 H HA -0.095 4.411 4.556 -0.084 0.000 0.299 370 H C 1.729 177.141 175.328 0.140 0.000 1.090 370 H CA 1.517 57.614 56.048 0.082 0.000 1.332 370 H CB -0.504 29.299 29.762 0.069 0.000 1.386 370 H HN 0.524 nan 8.280 nan 0.000 0.516 371 Y N 1.424 121.894 120.300 0.282 0.000 2.583 371 Y HA 0.004 4.505 4.550 -0.081 0.000 0.293 371 Y C 1.800 177.837 175.900 0.227 0.000 1.157 371 Y CA 0.804 59.059 58.100 0.257 0.000 1.315 371 Y CB 0.276 38.923 38.460 0.311 0.000 1.021 371 Y HN 0.312 nan 8.280 nan 0.000 0.536 372 E N -0.819 119.485 120.200 0.173 0.000 2.244 372 E HA -0.101 4.197 4.350 -0.086 0.000 0.196 372 E C 1.811 178.420 176.600 0.016 0.000 0.939 372 E CA 0.364 56.806 56.400 0.070 0.000 0.884 372 E CB -0.046 29.742 29.700 0.146 0.000 0.850 372 E HN 0.360 nan 8.360 nan 0.000 0.481 373 E N 1.815 122.034 120.200 0.033 0.000 2.001 373 E HA -0.130 4.169 4.350 -0.086 0.000 0.195 373 E C 1.551 178.140 176.600 -0.019 0.000 1.002 373 E CA 1.258 57.653 56.400 -0.009 0.000 0.819 373 E CB -0.087 29.581 29.700 -0.054 0.000 0.769 373 E HN 0.122 nan 8.360 nan 0.000 0.454 374 A N -0.000 122.824 122.820 0.006 0.000 2.265 374 A HA 0.035 4.303 4.320 -0.086 0.000 0.213 374 A C 1.543 179.114 177.584 -0.023 0.000 1.255 374 A CA 0.586 52.636 52.037 0.022 0.000 0.862 374 A CB -0.310 18.762 19.000 0.120 0.000 0.852 374 A HN 0.331 nan 8.150 nan 0.000 0.484 375 M N -2.214 117.334 119.600 -0.088 0.000 2.211 375 M HA 0.309 4.737 4.480 -0.086 0.000 0.338 375 M C 0.821 177.049 176.300 -0.120 0.000 0.893 375 M CA 0.989 56.186 55.300 -0.172 0.000 1.096 375 M CB 0.674 33.007 32.600 -0.446 0.000 1.923 375 M HN 0.768 nan 8.290 nan 0.000 0.656 376 G N 2.083 110.842 108.800 -0.069 0.000 2.367 376 G HA2 -0.204 3.704 3.960 -0.086 0.000 0.295 376 G HA3 -0.204 3.704 3.960 -0.086 0.000 0.295 376 G C -0.178 174.712 174.900 -0.018 0.000 1.019 376 G CA 0.485 45.567 45.100 -0.030 0.000 1.224 376 G HN 0.459 nan 8.290 nan 0.000 0.510 377 L N 0.298 121.521 121.223 0.000 0.000 3.410 377 L HA 0.311 4.600 4.340 -0.086 0.000 0.309 377 L C 1.265 178.232 176.870 0.162 0.000 1.254 377 L CA 0.160 55.036 54.840 0.060 0.000 1.048 377 L CB 0.774 42.780 42.059 -0.088 0.000 1.442 377 L HN 0.271 nan 8.230 nan 0.000 0.615 378 S N 0.818 116.582 115.700 0.107 0.000 2.555 378 S HA 0.387 4.805 4.470 -0.086 0.000 0.293 378 S C 1.230 175.895 174.600 0.108 0.000 1.248 378 S CA 0.990 59.251 58.200 0.102 0.000 1.096 378 S CB 0.034 63.271 63.200 0.062 0.000 0.881 378 S HN 0.635 nan 8.310 nan 0.000 0.498 379 G N 2.516 111.382 108.800 0.110 0.000 2.260 379 G HA2 -0.140 3.768 3.960 -0.086 0.000 0.179 379 G HA3 -0.140 3.768 3.960 -0.086 0.000 0.179 379 G C -0.103 174.812 174.900 0.024 0.000 1.002 379 G CA -0.590 44.544 45.100 0.056 0.000 0.677 379 G HN 0.677 nan 8.290 nan 0.000 0.486 380 H N 0.895 120.002 119.070 0.061 0.000 2.482 380 H HA 0.359 4.865 4.556 -0.083 0.000 0.344 380 H C 0.007 175.389 175.328 0.089 0.000 1.151 380 H CA -0.076 56.015 56.048 0.071 0.000 1.300 380 H CB 1.054 30.860 29.762 0.074 0.000 1.494 380 H HN 0.050 nan 8.280 nan 0.000 0.542 381 K N 3.918 124.435 120.400 0.195 0.000 2.184 381 K HA 0.231 4.499 4.320 -0.086 0.000 0.259 381 K C -0.286 176.435 176.600 0.202 0.000 1.119 381 K CA -0.199 56.188 56.287 0.166 0.000 0.991 381 K CB 0.186 32.755 32.500 0.114 0.000 1.522 381 K HN 0.255 nan 8.250 nan 0.000 0.405 382 L N 2.871 124.228 121.223 0.224 0.000 2.283 382 L HA 0.110 4.399 4.340 -0.086 0.000 0.287 382 L C 0.517 177.502 176.870 0.192 0.000 1.073 382 L CA -0.410 54.542 54.840 0.185 0.000 0.822 382 L CB 0.689 42.892 42.059 0.241 0.000 1.186 382 L HN 0.474 nan 8.230 nan 0.000 0.436 383 S N 2.959 118.741 115.700 0.135 0.000 2.404 383 S HA 0.520 4.938 4.470 -0.086 0.000 0.309 383 S C -0.395 174.211 174.600 0.011 0.000 1.076 383 S CA -0.720 57.522 58.200 0.071 0.000 1.095 383 S CB 0.055 63.295 63.200 0.067 0.000 0.972 383 S HN 0.282 nan 8.310 nan 0.000 0.484 384 F N 2.340 122.216 119.950 -0.123 0.000 2.378 384 F HA 0.661 5.140 4.527 -0.079 0.000 0.319 384 F C 0.241 175.807 175.800 -0.390 0.000 1.155 384 F CA -0.655 57.325 58.000 -0.032 0.000 1.157 384 F CB 0.755 39.738 39.000 -0.029 0.000 1.252 384 F HN 0.492 nan 8.300 nan 0.000 0.550 385 F N 0.494 120.596 119.950 0.253 0.000 2.645 385 F HA 0.529 5.012 4.527 -0.073 0.000 0.310 385 F C -1.198 174.766 175.800 0.273 0.000 1.102 385 F CA -1.041 57.047 58.000 0.146 0.000 0.952 385 F CB 2.116 41.094 39.000 -0.037 0.000 1.326 385 F HN 0.229 nan 8.300 nan 0.000 0.456 386 F N 1.727 121.814 119.950 0.229 0.000 2.623 386 F HA 0.378 4.850 4.527 -0.090 0.000 0.323 386 F C -0.423 175.445 175.800 0.113 0.000 1.158 386 F CA -0.966 57.121 58.000 0.144 0.000 1.030 386 F CB 1.235 40.286 39.000 0.084 0.000 1.280 386 F HN 0.555 nan 8.300 nan 0.000 0.474 387 D N 4.383 124.425 120.400 -0.596 0.000 2.751 387 D HA -0.160 4.428 4.640 -0.086 0.000 0.233 387 D C 1.185 177.412 176.300 -0.122 0.000 1.149 387 D CA 2.202 55.951 54.000 -0.419 0.000 0.682 387 D CB -1.060 39.446 40.800 -0.491 0.000 1.068 387 D HN 1.481 nan 8.370 nan 0.000 0.429 388 G N -1.409 107.378 108.800 -0.022 0.000 2.153 388 G HA2 -0.309 3.599 3.960 -0.086 0.000 0.252 388 G HA3 -0.309 3.599 3.960 -0.086 0.000 0.252 388 G C 0.361 175.333 174.900 0.121 0.000 0.994 388 G CA 0.673 45.785 45.100 0.020 0.000 0.698 388 G HN 0.555 nan 8.290 nan 0.000 0.521 389 T N 0.842 115.501 114.554 0.176 0.000 2.809 389 T HA 0.522 4.820 4.350 -0.086 0.000 0.284 389 T C 0.370 175.133 174.700 0.105 0.000 0.992 389 T CA -0.305 61.884 62.100 0.148 0.000 0.957 389 T CB 1.505 70.425 68.868 0.086 0.000 0.942 389 T HN 0.708 nan 8.240 nan 0.000 0.439 390 K N 3.802 124.152 120.400 -0.083 0.000 2.414 390 K HA 0.362 4.630 4.320 -0.086 0.000 0.272 390 K C -0.541 175.913 176.600 -0.242 0.000 0.993 390 K CA -0.389 55.576 56.287 -0.537 0.000 0.964 390 K CB 0.547 32.657 32.500 -0.651 0.000 0.925 390 K HN 0.433 nan 8.250 nan 0.000 0.487 391 L N 2.098 123.181 121.223 -0.235 0.000 2.360 391 L HA 0.150 4.438 4.340 -0.086 0.000 0.271 391 L C 0.844 177.648 176.870 -0.109 0.000 1.057 391 L CA -0.613 54.160 54.840 -0.112 0.000 0.803 391 L CB 1.833 43.846 42.059 -0.078 0.000 1.207 391 L HN 0.874 nan 8.230 nan 0.000 0.445 392 S N 0.060 115.710 115.700 -0.084 0.000 2.502 392 S HA 0.242 4.660 4.470 -0.086 0.000 0.228 392 S C 1.160 175.716 174.600 -0.074 0.000 1.061 392 S CA 0.552 58.712 58.200 -0.068 0.000 0.935 392 S CB 0.927 64.096 63.200 -0.052 0.000 0.809 392 S HN 1.071 nan 8.310 nan 0.000 0.510 393 G N 2.111 110.856 108.800 -0.091 0.000 2.339 393 G HA2 -0.280 3.628 3.960 -0.086 0.000 0.209 393 G HA3 -0.280 3.628 3.960 -0.086 0.000 0.209 393 G C 1.004 175.858 174.900 -0.076 0.000 1.015 393 G CA 0.463 45.502 45.100 -0.102 0.000 0.635 393 G HN 0.488 nan 8.290 nan 0.000 0.499 394 K N 1.370 121.736 120.400 -0.057 0.000 2.097 394 K HA 0.037 4.305 4.320 -0.086 0.000 0.206 394 K C 0.678 177.249 176.600 -0.048 0.000 1.049 394 K CA 1.373 57.633 56.287 -0.045 0.000 0.933 394 K CB -0.270 32.209 32.500 -0.035 0.000 0.717 394 K HN 0.501 nan 8.250 nan 0.000 0.442 395 E N 2.193 122.361 120.200 -0.054 0.000 2.413 395 E HA 0.124 4.422 4.350 -0.086 0.000 0.263 395 E C -0.165 176.396 176.600 -0.065 0.000 1.015 395 E CA -0.310 56.057 56.400 -0.054 0.000 0.916 395 E CB 0.592 30.260 29.700 -0.054 0.000 0.947 395 E HN 0.366 nan 8.360 nan 0.000 0.440 396 L N 0.286 121.474 121.223 -0.058 0.000 2.334 396 L HA 0.529 4.817 4.340 -0.086 0.000 0.272 396 L C -2.169 174.657 176.870 -0.073 0.000 1.020 396 L CA -2.463 52.339 54.840 -0.064 0.000 0.812 396 L CB 1.052 43.083 42.059 -0.048 0.000 1.264 396 L HN 0.184 nan 8.230 nan 0.000 0.439 397 P HA -0.347 nan 4.420 nan 0.000 0.221 397 P C 1.654 178.905 177.300 -0.081 0.000 1.160 397 P CA 2.778 65.813 63.100 -0.107 0.000 0.933 397 P CB 0.033 31.679 31.700 -0.091 0.000 0.793 398 A N -0.432 122.356 122.820 -0.053 0.000 1.927 398 A HA -0.319 3.949 4.320 -0.086 0.000 0.220 398 A C 2.113 179.683 177.584 -0.024 0.000 1.185 398 A CA 2.515 54.532 52.037 -0.033 0.000 0.639 398 A CB -1.586 17.399 19.000 -0.024 0.000 0.820 398 A HN 0.168 nan 8.150 nan 0.000 0.451 399 D N -0.166 120.217 120.400 -0.028 0.000 2.116 399 D HA -0.143 4.445 4.640 -0.086 0.000 0.193 399 D C 1.750 178.049 176.300 -0.000 0.000 0.998 399 D CA 1.539 55.530 54.000 -0.015 0.000 0.836 399 D CB -0.281 40.507 40.800 -0.021 0.000 0.951 399 D HN 0.517 nan 8.370 nan 0.000 0.449 400 L N -0.682 120.532 121.223 -0.015 0.000 2.558 400 L HA 0.195 4.484 4.340 -0.086 0.000 0.225 400 L C 1.270 178.175 176.870 0.057 0.000 1.128 400 L CA 0.299 55.156 54.840 0.029 0.000 0.868 400 L CB -0.022 42.017 42.059 -0.033 0.000 1.006 400 L HN 0.053 nan 8.230 nan 0.000 0.454 401 G N 1.200 110.005 108.800 0.009 0.000 2.256 401 G HA2 -0.248 3.660 3.960 -0.086 0.000 0.272 401 G HA3 -0.248 3.660 3.960 -0.086 0.000 0.272 401 G C 0.107 175.012 174.900 0.008 0.000 1.076 401 G CA -0.252 44.863 45.100 0.026 0.000 0.882 401 G HN 0.206 nan 8.290 nan 0.000 0.497 402 L N -0.182 120.988 121.223 -0.088 0.000 2.452 402 L HA 0.580 4.868 4.340 -0.086 0.000 0.267 402 L C 0.886 177.717 176.870 -0.064 0.000 1.188 402 L CA 0.065 54.812 54.840 -0.155 0.000 0.821 402 L CB 0.701 42.595 42.059 -0.274 0.000 1.102 402 L HN 0.664 nan 8.230 nan 0.000 0.470 403 E N 0.037 120.213 120.200 -0.040 0.000 2.390 403 E HA 0.350 4.648 4.350 -0.086 0.000 0.277 403 E C -1.168 175.426 176.600 -0.010 0.000 0.939 403 E CA -0.974 55.419 56.400 -0.011 0.000 0.769 403 E CB 1.646 31.358 29.700 0.019 0.000 1.251 403 E HN 0.507 nan 8.360 nan 0.000 0.450 404 S N 0.698 116.393 115.700 -0.008 0.000 2.555 404 S HA 0.427 4.845 4.470 -0.086 0.000 0.293 404 S C 1.035 175.640 174.600 0.009 0.000 1.248 404 S CA 0.374 58.570 58.200 -0.006 0.000 1.096 404 S CB 0.169 63.366 63.200 -0.006 0.000 0.881 404 S HN 1.247 nan 8.310 nan 0.000 0.498 405 G N 2.420 111.229 108.800 0.013 0.000 2.336 405 G HA2 -0.165 3.743 3.960 -0.086 0.000 0.194 405 G HA3 -0.165 3.743 3.960 -0.086 0.000 0.194 405 G C -0.273 174.658 174.900 0.051 0.000 0.999 405 G CA -0.248 44.869 45.100 0.028 0.000 0.669 405 G HN 0.681 nan 8.290 nan 0.000 0.482 406 D N 0.404 120.843 120.400 0.066 0.000 2.364 406 D HA 0.425 5.013 4.640 -0.086 0.000 0.236 406 D C 0.737 177.125 176.300 0.146 0.000 1.221 406 D CA 0.313 54.399 54.000 0.144 0.000 0.891 406 D CB 0.686 41.582 40.800 0.159 0.000 1.190 406 D HN 0.266 nan 8.370 nan 0.000 0.449 407 L N 1.673 123.041 121.223 0.243 0.000 2.317 407 L HA 0.347 4.635 4.340 -0.086 0.000 0.281 407 L C -0.514 176.540 176.870 0.307 0.000 1.024 407 L CA -0.759 54.201 54.840 0.199 0.000 0.810 407 L CB 1.232 43.376 42.059 0.142 0.000 1.240 407 L HN 0.134 nan 8.230 nan 0.000 0.427 408 I N 3.201 123.892 120.570 0.201 0.000 2.382 408 I HA 0.303 4.421 4.170 -0.086 0.000 0.285 408 I C 0.051 176.292 176.117 0.207 0.000 1.007 408 I CA -0.461 60.988 61.300 0.248 0.000 1.142 408 I CB 1.406 39.503 38.000 0.161 0.000 1.289 408 I HN 0.606 nan 8.210 nan 0.000 0.453 409 E N 4.165 124.548 120.200 0.305 0.000 2.301 409 E HA 0.459 4.757 4.350 -0.086 0.000 0.275 409 E C -0.791 176.045 176.600 0.393 0.000 1.030 409 E CA -0.407 56.173 56.400 0.301 0.000 0.852 409 E CB 2.934 32.893 29.700 0.433 0.000 1.060 409 E HN 0.323 nan 8.360 nan 0.000 0.401 410 V N 4.178 124.176 119.914 0.139 0.000 2.656 410 V HA 0.298 4.366 4.120 -0.086 0.000 0.307 410 V C -1.450 174.738 176.094 0.157 0.000 1.051 410 V CA -0.686 61.610 62.300 -0.007 0.000 0.893 410 V CB 1.330 32.785 31.823 -0.613 0.000 0.999 410 V HN 0.707 nan 8.190 nan 0.000 0.426 411 W N 6.327 127.575 121.300 -0.088 0.000 2.295 411 W HA 0.500 5.133 4.660 -0.044 0.000 0.333 411 W C 0.812 177.313 176.519 -0.029 0.000 0.990 411 W CA -0.450 56.886 57.345 -0.015 0.000 1.453 411 W CB 1.466 30.982 29.460 0.094 0.000 1.263 411 W HN 0.915 nan 8.180 nan 0.000 0.380 412 G N 0.000 108.826 108.800 0.044 0.000 0.000 412 G HA2 0.000 3.908 3.960 -0.086 0.000 0.000 412 G HA3 0.000 3.908 3.960 -0.086 0.000 0.000 412 G CA 0.000 45.109 45.100 0.014 0.000 0.000 412 G HN 0.000 nan 8.290 nan 0.000 0.000