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 3egh_1_D DATA FIRST_RESID 424 DATA SEQUENCE PYEPESGCVE IPGLSEEEDP APSRKIHFST APIQVFSTYS NEDYDRRNED DATA SEQUENCE VDPMAASAEY ELEKRV 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 424 P HA 0.000 nan 4.420 nan 0.000 0.216 424 P C 0.000 177.351 177.300 0.085 0.000 1.155 424 P CA 0.000 63.137 63.100 0.062 0.000 0.800 424 P CB 0.000 31.718 31.700 0.031 0.000 0.726 425 Y N 1.596 121.901 120.300 0.007 0.000 2.377 425 Y HA 0.441 4.991 4.550 -0.000 0.000 0.330 425 Y C 0.507 176.420 175.900 0.022 0.000 1.108 425 Y CA 0.985 59.094 58.100 0.016 0.000 1.308 425 Y CB 0.864 39.330 38.460 0.011 0.000 1.216 425 Y HN 0.624 nan 8.280 nan 0.000 0.518 426 E N 7.432 127.285 120.200 -0.578 0.000 2.220 426 E HA 0.404 4.754 4.350 0.001 0.000 0.256 426 E C -2.959 173.307 176.600 -0.557 0.000 0.881 426 E CA -2.241 53.933 56.400 -0.376 0.000 0.766 426 E CB 0.432 30.013 29.700 -0.199 0.000 1.187 426 E HN 0.566 nan 8.360 nan 0.000 0.419 427 P HA 0.452 nan 4.420 nan 0.000 0.268 427 P C -0.184 177.067 177.300 -0.082 0.000 1.205 427 P CA 0.219 63.307 63.100 -0.020 0.000 0.771 427 P CB 0.991 32.805 31.700 0.190 0.000 0.858 428 E N 1.490 121.646 120.200 -0.073 0.000 2.145 428 E HA 0.522 4.872 4.350 0.001 0.000 0.270 428 E C -0.683 175.880 176.600 -0.062 0.000 0.906 428 E CA -0.780 55.581 56.400 -0.063 0.000 0.761 428 E CB 1.150 30.817 29.700 -0.054 0.000 1.116 428 E HN 0.431 nan 8.360 nan 0.000 0.408 429 S N 0.189 115.862 115.700 -0.044 0.000 2.501 429 S HA 0.955 5.426 4.470 0.001 0.000 0.301 429 S C 0.136 174.741 174.600 0.008 0.000 1.096 429 S CA -0.160 58.022 58.200 -0.030 0.000 1.063 429 S CB 1.785 64.965 63.200 -0.033 0.000 1.042 429 S HN 1.163 nan 8.310 nan 0.000 0.494 430 G N -0.309 108.519 108.800 0.045 0.000 2.623 430 G HA2 0.584 4.544 3.960 0.001 0.000 0.290 430 G HA3 0.584 4.544 3.960 0.001 0.000 0.290 430 G C -1.923 173.051 174.900 0.125 0.000 1.437 430 G CA -0.443 44.696 45.100 0.064 0.000 0.798 430 G HN 0.861 nan 8.290 nan 0.000 0.488 431 C N 0.336 119.678 119.300 0.070 0.000 2.701 431 C HA 0.767 5.228 4.460 0.001 0.000 0.336 431 C C -0.871 174.076 174.990 -0.071 0.000 1.123 431 C CA -0.250 58.760 59.018 -0.014 0.000 1.326 431 C CB 0.538 28.277 27.740 -0.001 0.000 1.833 431 C HN 0.716 nan 8.230 nan 0.000 0.473 432 V N 5.613 125.455 119.914 -0.121 0.000 2.604 432 V HA 0.524 4.645 4.120 0.001 0.000 0.305 432 V C -0.226 175.784 176.094 -0.140 0.000 1.043 432 V CA -0.376 61.867 62.300 -0.096 0.000 0.888 432 V CB 2.027 33.813 31.823 -0.063 0.000 0.995 432 V HN 0.886 nan 8.190 nan 0.000 0.429 433 E N 4.294 124.430 120.200 -0.107 0.000 2.231 433 E HA 0.630 4.981 4.350 0.001 0.000 0.277 433 E C -0.765 175.790 176.600 -0.076 0.000 0.999 433 E CA -0.489 55.846 56.400 -0.108 0.000 0.827 433 E CB 2.416 32.065 29.700 -0.085 0.000 1.101 433 E HN 0.674 nan 8.360 nan 0.000 0.393 434 I N -1.542 118.984 120.570 -0.073 0.000 2.957 434 I HA 0.595 4.766 4.170 0.001 0.000 0.310 434 I C -2.657 173.437 176.117 -0.038 0.000 1.063 434 I CA -3.139 58.131 61.300 -0.049 0.000 1.033 434 I CB 1.637 39.608 38.000 -0.047 0.000 1.230 434 I HN 0.170 nan 8.210 nan 0.000 0.447 435 P HA 0.107 nan 4.420 nan 0.000 0.264 435 P C 0.003 177.291 177.300 -0.020 0.000 1.179 435 P CA 0.246 63.334 63.100 -0.020 0.000 0.763 435 P CB 0.423 32.113 31.700 -0.016 0.000 0.806 436 G N 2.181 110.974 108.800 -0.012 0.000 2.543 436 G HA2 0.393 4.354 3.960 0.001 0.000 0.290 436 G HA3 0.393 4.354 3.960 0.001 0.000 0.290 436 G C -0.504 174.394 174.900 -0.004 0.000 1.310 436 G CA -0.949 44.147 45.100 -0.007 0.000 1.025 436 G HN 0.443 nan 8.290 nan 0.000 0.502 437 L N 0.953 122.177 121.223 0.001 0.000 2.640 437 L HA -0.021 4.320 4.340 0.001 0.000 0.280 437 L C 0.989 177.861 176.870 0.003 0.000 1.229 437 L CA -0.073 54.762 54.840 -0.007 0.000 0.919 437 L CB -0.174 41.885 42.059 -0.001 0.000 1.168 437 L HN 0.317 nan 8.230 nan 0.000 0.496 438 S N 2.059 117.752 115.700 -0.011 0.000 2.566 438 S HA 0.038 4.509 4.470 0.001 0.000 0.280 438 S C 0.035 174.642 174.600 0.012 0.000 1.343 438 S CA -0.683 57.516 58.200 -0.003 0.000 1.036 438 S CB 0.390 63.583 63.200 -0.013 0.000 0.866 438 S HN 0.476 nan 8.310 nan 0.000 0.526 439 E N 2.049 122.261 120.200 0.020 0.000 2.366 439 E HA 0.118 4.468 4.350 0.001 0.000 0.266 439 E C 0.374 176.989 176.600 0.026 0.000 1.015 439 E CA -0.136 56.284 56.400 0.034 0.000 0.906 439 E CB 0.111 29.828 29.700 0.029 0.000 0.979 439 E HN 0.570 nan 8.360 nan 0.000 0.443 440 E N 1.030 121.253 120.200 0.039 0.000 2.343 440 E HA 0.411 4.762 4.350 0.001 0.000 0.269 440 E C -0.170 176.447 176.600 0.028 0.000 1.047 440 E CA -0.714 55.702 56.400 0.027 0.000 0.874 440 E CB 0.521 30.243 29.700 0.036 0.000 1.033 440 E HN 0.508 nan 8.360 nan 0.000 0.409 441 E N 1.488 121.699 120.200 0.017 0.000 2.289 441 E HA 0.349 4.700 4.350 0.001 0.000 0.278 441 E C 0.469 177.081 176.600 0.020 0.000 1.032 441 E CA 0.142 56.551 56.400 0.015 0.000 0.854 441 E CB -0.402 29.303 29.700 0.008 0.000 1.046 441 E HN 0.822 nan 8.360 nan 0.000 0.409 442 D N 2.398 122.810 120.400 0.019 0.000 3.163 442 D HA -0.011 4.630 4.640 0.001 0.000 0.207 442 D C -1.461 174.855 176.300 0.028 0.000 1.209 442 D CA 0.492 54.504 54.000 0.020 0.000 0.905 442 D CB -1.668 39.141 40.800 0.014 0.000 0.832 442 D HN 0.567 nan 8.370 nan 0.000 0.387 443 P HA 0.672 nan 4.420 nan 0.000 0.279 443 P C 0.050 177.372 177.300 0.036 0.000 1.252 443 P CA -0.010 63.119 63.100 0.048 0.000 0.811 443 P CB 1.325 33.065 31.700 0.068 0.000 1.035 444 A N 3.053 125.897 122.820 0.040 0.000 2.520 444 A HA 0.268 4.588 4.320 0.001 0.000 0.245 444 A C -1.305 176.292 177.584 0.023 0.000 1.072 444 A CA -0.574 51.480 52.037 0.029 0.000 0.761 444 A CB -0.789 18.229 19.000 0.031 0.000 1.004 444 A HN 0.429 nan 8.150 nan 0.000 0.499 445 P HA -0.093 nan 4.420 nan 0.000 0.222 445 P C 1.406 178.709 177.300 0.005 0.000 1.153 445 P CA 1.509 64.613 63.100 0.005 0.000 0.798 445 P CB 0.048 31.750 31.700 0.002 0.000 0.796 446 S N -1.248 114.458 115.700 0.009 0.000 2.515 446 S HA -0.065 4.406 4.470 0.001 0.000 0.231 446 S C 1.141 175.748 174.600 0.011 0.000 0.987 446 S CA -0.025 58.180 58.200 0.008 0.000 0.936 446 S CB -0.689 62.517 63.200 0.010 0.000 0.766 446 S HN 0.051 nan 8.310 nan 0.000 0.528 447 R N 1.643 122.153 120.500 0.017 0.000 2.347 447 R HA 0.225 4.566 4.340 0.001 0.000 0.304 447 R C 0.754 177.064 176.300 0.017 0.000 1.072 447 R CA -0.203 55.910 56.100 0.021 0.000 0.980 447 R CB 0.434 30.758 30.300 0.038 0.000 0.986 447 R HN 0.196 nan 8.270 nan 0.000 0.448 448 K N 3.950 124.358 120.400 0.013 0.000 2.202 448 K HA 0.055 4.375 4.320 0.001 0.000 0.201 448 K C 1.029 177.662 176.600 0.054 0.000 1.051 448 K CA 0.395 56.696 56.287 0.023 0.000 0.977 448 K CB -0.021 32.485 32.500 0.010 0.000 0.792 448 K HN 0.602 nan 8.250 nan 0.000 0.469 449 I N 0.145 120.707 120.570 -0.013 0.000 2.720 449 I HA 0.109 4.280 4.170 0.001 0.000 0.287 449 I C -0.198 175.868 176.117 -0.086 0.000 1.090 449 I CA -0.449 60.785 61.300 -0.110 0.000 1.384 449 I CB 0.562 38.405 38.000 -0.261 0.000 1.420 449 I HN 0.120 nan 8.210 nan 0.000 0.575 450 H N 2.036 120.907 119.070 -0.331 0.000 2.977 450 H HA 0.677 5.233 4.556 0.001 0.000 0.350 450 H C -1.824 173.243 175.328 -0.436 0.000 1.238 450 H CA -1.072 54.806 56.048 -0.283 0.000 1.124 450 H CB 1.164 30.871 29.762 -0.092 0.000 1.866 450 H HN 0.521 nan 8.280 nan 0.000 0.550 451 F N 0.410 120.400 119.950 0.067 0.000 2.469 451 F HA 0.363 4.891 4.527 0.001 0.000 0.332 451 F C 0.777 176.597 175.800 0.033 0.000 1.103 451 F CA -0.916 57.087 58.000 0.004 0.000 0.979 451 F CB 2.325 41.334 39.000 0.016 0.000 1.137 451 F HN 0.613 nan 8.300 nan 0.000 0.463 452 S N 0.722 116.521 115.700 0.165 0.000 2.560 452 S HA 0.069 4.540 4.470 0.001 0.000 0.284 452 S C 1.029 175.699 174.600 0.117 0.000 1.327 452 S CA 0.122 58.392 58.200 0.116 0.000 1.055 452 S CB 0.426 63.667 63.200 0.068 0.000 0.868 452 S HN 0.832 nan 8.310 nan 0.000 0.506 453 T N 1.824 116.432 114.554 0.089 0.000 3.054 453 T HA 0.517 4.868 4.350 0.001 0.000 0.255 453 T C 0.563 175.285 174.700 0.037 0.000 1.035 453 T CA 0.101 62.237 62.100 0.060 0.000 0.941 453 T CB 0.006 68.907 68.868 0.055 0.000 1.026 453 T HN 0.702 nan 8.240 nan 0.000 0.533 454 A N 2.630 125.472 122.820 0.037 0.000 2.386 454 A HA 0.583 4.904 4.320 0.001 0.000 0.246 454 A C -2.335 175.252 177.584 0.006 0.000 1.089 454 A CA -1.356 50.693 52.037 0.020 0.000 0.790 454 A CB -0.386 18.627 19.000 0.021 0.000 1.042 454 A HN 0.263 nan 8.150 nan 0.000 0.497 455 P HA 0.188 nan 4.420 nan 0.000 0.268 455 P C -0.691 176.587 177.300 -0.038 0.000 1.205 455 P CA 0.246 63.331 63.100 -0.024 0.000 0.771 455 P CB 0.284 31.964 31.700 -0.032 0.000 0.858 456 I N 2.719 123.260 120.570 -0.048 0.000 2.441 456 I HA 0.049 4.220 4.170 0.001 0.000 0.287 456 I C 0.878 176.912 176.117 -0.140 0.000 1.049 456 I CA 0.002 61.261 61.300 -0.069 0.000 1.381 456 I CB 0.368 38.339 38.000 -0.048 0.000 1.409 456 I HN 0.231 nan 8.210 nan 0.000 0.523 457 Q N 5.304 124.972 119.800 -0.221 0.000 2.295 457 Q HA 0.287 4.627 4.340 0.001 0.000 0.259 457 Q C -0.949 174.742 176.000 -0.514 0.000 0.976 457 Q CA -0.366 55.156 55.803 -0.468 0.000 0.923 457 Q CB 1.449 29.727 28.738 -0.767 0.000 1.185 457 Q HN 0.424 nan 8.270 nan 0.000 0.410 458 V N 5.051 124.716 119.914 -0.414 0.000 2.304 458 V HA 0.279 4.400 4.120 0.001 0.000 0.269 458 V C -0.525 175.420 176.094 -0.249 0.000 1.036 458 V CA -0.467 61.681 62.300 -0.252 0.000 0.840 458 V CB -0.341 31.412 31.823 -0.117 0.000 1.036 458 V HN 0.547 nan 8.190 nan 0.000 0.466 459 F N 2.070 122.015 119.950 -0.009 0.000 2.379 459 F HA 0.458 4.986 4.527 0.001 0.000 0.332 459 F C 0.971 176.756 175.800 -0.024 0.000 1.096 459 F CA -0.226 57.763 58.000 -0.018 0.000 1.105 459 F CB 1.528 40.517 39.000 -0.019 0.000 1.189 459 F HN 0.386 nan 8.300 nan 0.000 0.515 460 S N 1.624 117.419 115.700 0.159 0.000 2.452 460 S HA 0.367 4.837 4.470 0.001 0.000 0.284 460 S C -0.023 174.573 174.600 -0.008 0.000 1.171 460 S CA -0.361 57.874 58.200 0.058 0.000 1.064 460 S CB 0.540 63.756 63.200 0.027 0.000 0.967 460 S HN 0.768 nan 8.310 nan 0.000 0.484 461 T N 3.520 118.069 114.554 -0.008 0.000 2.892 461 T HA 0.523 4.873 4.350 0.001 0.000 0.280 461 T C -0.931 173.731 174.700 -0.064 0.000 1.004 461 T CA -0.492 61.551 62.100 -0.095 0.000 0.950 461 T CB 0.076 68.958 68.868 0.024 0.000 1.309 461 T HN 0.553 nan 8.240 nan 0.000 0.592 462 Y N 1.870 122.254 120.300 0.140 0.000 2.497 462 Y HA 0.279 4.830 4.550 0.001 0.000 0.334 462 Y C 1.563 177.555 175.900 0.154 0.000 1.199 462 Y CA -0.331 57.867 58.100 0.162 0.000 1.425 462 Y CB 0.241 38.819 38.460 0.197 0.000 1.291 462 Y HN 0.630 nan 8.280 nan 0.000 0.562 463 S N 1.356 117.227 115.700 0.285 0.000 2.596 463 S HA 0.025 4.496 4.470 0.001 0.000 0.260 463 S C 0.926 175.642 174.600 0.193 0.000 1.336 463 S CA -0.647 57.667 58.200 0.191 0.000 0.993 463 S CB 0.610 63.899 63.200 0.149 0.000 0.923 463 S HN 0.735 nan 8.310 nan 0.000 0.567 464 N N 0.970 119.738 118.700 0.114 0.000 2.244 464 N HA -0.070 4.671 4.740 0.001 0.000 0.183 464 N C 1.843 177.399 175.510 0.076 0.000 1.016 464 N CA 1.027 54.120 53.050 0.071 0.000 0.866 464 N CB -0.610 37.894 38.487 0.028 0.000 0.980 464 N HN 0.716 nan 8.380 nan 0.000 0.430 465 E N 0.855 121.107 120.200 0.087 0.000 2.051 465 E HA -0.137 4.213 4.350 0.001 0.000 0.192 465 E C 1.280 177.941 176.600 0.102 0.000 0.991 465 E CA 1.237 57.687 56.400 0.083 0.000 0.799 465 E CB -0.397 29.352 29.700 0.082 0.000 0.748 465 E HN 0.462 nan 8.360 nan 0.000 0.449 466 D N -1.733 118.760 120.400 0.156 0.000 2.183 466 D HA -0.006 4.634 4.640 0.001 0.000 0.203 466 D C 0.199 176.536 176.300 0.061 0.000 0.969 466 D CA 0.904 54.994 54.000 0.150 0.000 0.842 466 D CB 0.104 41.096 40.800 0.320 0.000 0.957 466 D HN 0.421 nan 8.370 nan 0.000 0.484 467 Y N 0.791 121.058 120.300 -0.056 0.000 2.475 467 Y HA 0.113 4.663 4.550 0.001 0.000 0.343 467 Y C -0.961 174.906 175.900 -0.054 0.000 1.068 467 Y CA -1.183 56.841 58.100 -0.126 0.000 1.307 467 Y CB 0.868 39.239 38.460 -0.148 0.000 1.097 467 Y HN -0.307 nan 8.280 nan 0.000 0.530 468 D N 4.791 125.211 120.400 0.033 0.000 2.349 468 D HA 0.062 4.703 4.640 0.001 0.000 0.266 468 D C 0.673 176.828 176.300 -0.243 0.000 1.293 468 D CA 0.387 54.340 54.000 -0.079 0.000 0.926 468 D CB 0.841 41.624 40.800 -0.028 0.000 1.090 468 D HN 0.693 nan 8.370 nan 0.000 0.502 469 R N 1.607 121.897 120.500 -0.349 0.000 2.310 469 R HA 0.059 4.399 4.340 0.001 0.000 0.202 469 R C 0.822 177.000 176.300 -0.203 0.000 0.933 469 R CA -0.277 55.571 56.100 -0.419 0.000 1.054 469 R CB 0.449 30.484 30.300 -0.442 0.000 0.985 469 R HN 0.069 nan 8.270 nan 0.000 0.489 470 R N 1.373 121.793 120.500 -0.134 0.000 2.679 470 R HA 0.046 4.387 4.340 0.001 0.000 0.268 470 R C 0.075 176.334 176.300 -0.067 0.000 1.044 470 R CA -0.145 55.906 56.100 -0.082 0.000 1.105 470 R CB 0.031 30.297 30.300 -0.057 0.000 0.989 470 R HN 0.171 nan 8.270 nan 0.000 0.447 471 N N 0.527 119.197 118.700 -0.051 0.000 2.648 471 N HA 0.163 4.903 4.740 0.001 0.000 0.261 471 N C 0.342 175.835 175.510 -0.029 0.000 1.138 471 N CA 0.348 53.375 53.050 -0.038 0.000 0.804 471 N CB 1.510 39.976 38.487 -0.036 0.000 1.237 471 N HN 0.734 nan 8.380 nan 0.000 0.532 472 E N 1.233 121.418 120.200 -0.025 0.000 2.502 472 E HA -0.033 4.318 4.350 0.001 0.000 0.194 472 E C 0.564 177.154 176.600 -0.017 0.000 1.062 472 E CA 0.646 57.034 56.400 -0.020 0.000 0.867 472 E CB -0.290 29.400 29.700 -0.017 0.000 0.888 472 E HN 0.570 nan 8.360 nan 0.000 0.510 473 D N -0.212 120.177 120.400 -0.018 0.000 2.317 473 D HA -0.002 4.639 4.640 0.001 0.000 0.211 473 D C 0.413 176.703 176.300 -0.017 0.000 0.966 473 D CA 0.320 54.311 54.000 -0.016 0.000 0.876 473 D CB 0.414 41.204 40.800 -0.016 0.000 0.927 473 D HN 0.307 nan 8.370 nan 0.000 0.519 474 V N 1.963 121.866 119.914 -0.018 0.000 2.470 474 V HA 0.062 4.183 4.120 0.001 0.000 0.276 474 V C 0.123 176.208 176.094 -0.015 0.000 1.040 474 V CA 0.066 62.355 62.300 -0.019 0.000 1.008 474 V CB 1.277 33.088 31.823 -0.021 0.000 0.990 474 V HN -0.050 nan 8.190 nan 0.000 0.477 475 D N 6.411 126.803 120.400 -0.014 0.000 2.405 475 D HA 0.375 5.016 4.640 0.001 0.000 0.264 475 D C -1.769 174.527 176.300 -0.007 0.000 1.240 475 D CA -1.659 52.336 54.000 -0.009 0.000 0.893 475 D CB 1.987 42.783 40.800 -0.007 0.000 1.198 475 D HN 0.196 nan 8.370 nan 0.000 0.514 476 P HA -0.147 nan 4.420 nan 0.000 0.219 476 P C 1.708 179.014 177.300 0.009 0.000 1.146 476 P CA 0.628 63.727 63.100 -0.002 0.000 0.808 476 P CB 0.247 31.947 31.700 -0.000 0.000 0.779 477 M N -1.036 118.569 119.600 0.009 0.000 2.156 477 M HA 0.057 4.538 4.480 0.001 0.000 0.264 477 M C 2.199 178.510 176.300 0.018 0.000 1.067 477 M CA 1.747 57.056 55.300 0.014 0.000 1.131 477 M CB -1.823 30.782 32.600 0.010 0.000 1.368 477 M HN 0.084 nan 8.290 nan 0.000 0.416 478 A N -0.521 122.307 122.820 0.013 0.000 1.873 478 A HA 0.093 4.413 4.320 0.001 0.000 0.215 478 A C 2.453 180.050 177.584 0.022 0.000 1.186 478 A CA 2.022 54.068 52.037 0.015 0.000 0.616 478 A CB -1.370 17.635 19.000 0.007 0.000 0.823 478 A HN 0.749 nan 8.150 nan 0.000 0.442 479 A N -0.090 122.738 122.820 0.014 0.000 1.884 479 A HA -0.195 4.126 4.320 0.001 0.000 0.219 479 A C 2.451 180.069 177.584 0.057 0.000 1.197 479 A CA 2.501 54.545 52.037 0.012 0.000 0.637 479 A CB -1.195 17.794 19.000 -0.019 0.000 0.827 479 A HN 0.499 nan 8.150 nan 0.000 0.450 480 S N -0.107 115.634 115.700 0.068 0.000 2.374 480 S HA -0.119 4.351 4.470 0.001 0.000 0.227 480 S C 2.276 176.942 174.600 0.110 0.000 1.037 480 S CA 1.407 59.678 58.200 0.118 0.000 1.024 480 S CB -0.615 62.634 63.200 0.081 0.000 0.861 480 S HN 0.869 nan 8.310 nan 0.000 0.456 481 A N 1.875 124.736 122.820 0.067 0.000 1.865 481 A HA -0.194 4.127 4.320 0.001 0.000 0.217 481 A C 2.052 179.674 177.584 0.063 0.000 1.191 481 A CA 1.660 53.727 52.037 0.051 0.000 0.623 481 A CB -0.661 18.358 19.000 0.032 0.000 0.826 481 A HN 0.611 nan 8.150 nan 0.000 0.444 482 E N -1.613 118.631 120.200 0.073 0.000 2.077 482 E HA -0.220 4.130 4.350 0.001 0.000 0.193 482 E C 1.984 178.670 176.600 0.144 0.000 0.989 482 E CA 1.377 57.825 56.400 0.080 0.000 0.800 482 E CB -0.388 29.349 29.700 0.062 0.000 0.746 482 E HN 0.687 nan 8.360 nan 0.000 0.452 483 Y N 2.376 122.675 120.300 -0.001 0.000 2.128 483 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 483 Y C 2.104 178.004 175.900 -0.001 0.000 1.154 483 Y CA 1.441 59.541 58.100 -0.001 0.000 1.149 483 Y CB -0.204 38.255 38.460 -0.001 0.000 0.976 483 Y HN -0.059 nan 8.280 nan 0.000 0.505 484 E N -0.094 120.127 120.200 0.035 0.000 2.097 484 E HA -0.228 4.123 4.350 0.001 0.000 0.196 484 E C 2.319 178.889 176.600 -0.050 0.000 1.000 484 E CA 1.318 57.681 56.400 -0.062 0.000 0.804 484 E CB -0.938 28.750 29.700 -0.020 0.000 0.740 484 E HN 0.472 nan 8.360 nan 0.000 0.454 485 L N 1.294 122.517 121.223 -0.000 0.000 2.056 485 L HA -0.124 4.217 4.340 0.001 0.000 0.207 485 L C 2.033 178.905 176.870 0.003 0.000 1.078 485 L CA 1.716 56.557 54.840 0.002 0.000 0.749 485 L CB -0.304 41.766 42.059 0.018 0.000 0.901 485 L HN 0.024 nan 8.230 nan 0.000 0.433 486 E N -0.439 119.781 120.200 0.033 0.000 2.085 486 E HA -0.288 4.063 4.350 0.001 0.000 0.194 486 E C 2.045 178.641 176.600 -0.007 0.000 0.994 486 E CA 1.608 58.037 56.400 0.048 0.000 0.801 486 E CB -0.090 29.699 29.700 0.149 0.000 0.743 486 E HN 0.400 nan 8.360 nan 0.000 0.453 487 K N -0.376 119.968 120.400 -0.093 0.000 2.360 487 K HA -0.125 4.196 4.320 0.001 0.000 0.201 487 K C 2.269 178.822 176.600 -0.079 0.000 1.046 487 K CA 1.262 57.466 56.287 -0.138 0.000 0.945 487 K CB -0.027 32.311 32.500 -0.270 0.000 0.750 487 K HN 0.069 nan 8.250 nan 0.000 0.464 488 R N 0.974 121.442 120.500 -0.053 0.000 2.064 488 R HA 0.094 4.435 4.340 0.001 0.000 0.221 488 R C 1.336 177.624 176.300 -0.019 0.000 1.136 488 R CA 0.896 56.976 56.100 -0.034 0.000 0.980 488 R CB -1.124 29.160 30.300 -0.027 0.000 0.876 488 R HN -0.027 nan 8.270 nan 0.000 0.437 489 V N 0.000 119.908 119.914 -0.010 0.000 2.409 489 V HA 0.000 4.121 4.120 0.001 0.000 0.244 489 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 489 V CB 0.000 31.828 31.823 0.009 0.000 1.184 489 V HN 0.000 nan 8.190 nan 0.000 0.556