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 3egg_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 0.000 177.353 177.300 0.088 0.000 1.155 424 P CA 0.000 63.137 63.100 0.062 0.000 0.800 424 P CB 0.000 31.720 31.700 0.033 0.000 0.726 425 Y N 1.482 121.786 120.300 0.007 0.000 2.425 425 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 425 Y C 0.587 176.500 175.900 0.021 0.000 1.157 425 Y CA 1.271 59.380 58.100 0.015 0.000 1.372 425 Y CB 0.692 39.158 38.460 0.010 0.000 1.253 425 Y HN 0.644 nan 8.280 nan 0.000 0.536 426 E N 7.334 127.204 120.200 -0.549 0.000 2.279 426 E HA 0.407 4.758 4.350 0.001 0.000 0.252 426 E C -2.943 173.322 176.600 -0.559 0.000 0.894 426 E CA -2.112 54.072 56.400 -0.360 0.000 0.785 426 E CB 0.367 29.947 29.700 -0.199 0.000 1.237 426 E HN 0.551 nan 8.360 nan 0.000 0.418 427 P HA 0.503 nan 4.420 nan 0.000 0.269 427 P C -0.179 177.058 177.300 -0.105 0.000 1.215 427 P CA 0.161 63.207 63.100 -0.091 0.000 0.780 427 P CB 1.048 32.847 31.700 0.165 0.000 0.898 428 E N 0.946 121.098 120.200 -0.081 0.000 2.218 428 E HA 0.539 4.889 4.350 0.001 0.000 0.263 428 E C -0.806 175.759 176.600 -0.059 0.000 0.879 428 E CA -0.785 55.575 56.400 -0.066 0.000 0.762 428 E CB 1.272 30.937 29.700 -0.058 0.000 1.166 428 E HN 0.416 nan 8.360 nan 0.000 0.415 429 S N -0.003 115.671 115.700 -0.042 0.000 2.578 429 S HA 0.990 5.461 4.470 0.001 0.000 0.301 429 S C 0.187 174.792 174.600 0.009 0.000 1.091 429 S CA -0.156 58.027 58.200 -0.029 0.000 1.032 429 S CB 1.833 65.013 63.200 -0.034 0.000 1.064 429 S HN 1.279 nan 8.310 nan 0.000 0.508 430 G N -0.504 108.326 108.800 0.050 0.000 2.523 430 G HA2 0.540 4.501 3.960 0.001 0.000 0.291 430 G HA3 0.540 4.501 3.960 0.001 0.000 0.291 430 G C -1.913 173.062 174.900 0.126 0.000 1.450 430 G CA -0.419 44.721 45.100 0.067 0.000 0.790 430 G HN 0.886 nan 8.290 nan 0.000 0.496 431 C N 0.364 119.706 119.300 0.069 0.000 2.686 431 C HA 0.815 5.276 4.460 0.001 0.000 0.318 431 C C -0.770 174.175 174.990 -0.076 0.000 1.160 431 C CA -0.233 58.769 59.018 -0.025 0.000 1.396 431 C CB 0.673 28.398 27.740 -0.025 0.000 1.924 431 C HN 0.766 nan 8.230 nan 0.000 0.471 432 V N 5.203 125.040 119.914 -0.129 0.000 2.680 432 V HA 0.521 4.642 4.120 0.001 0.000 0.309 432 V C -0.232 175.776 176.094 -0.143 0.000 1.052 432 V CA -0.425 61.815 62.300 -0.100 0.000 0.908 432 V CB 1.996 33.779 31.823 -0.068 0.000 1.001 432 V HN 0.897 nan 8.190 nan 0.000 0.431 433 E N 3.880 124.015 120.200 -0.107 0.000 2.242 433 E HA 0.647 4.998 4.350 0.001 0.000 0.275 433 E C -0.750 175.805 176.600 -0.076 0.000 1.002 433 E CA -0.479 55.857 56.400 -0.107 0.000 0.841 433 E CB 2.285 31.936 29.700 -0.082 0.000 1.109 433 E HN 0.671 nan 8.360 nan 0.000 0.394 434 I N -1.662 118.864 120.570 -0.073 0.000 2.957 434 I HA 0.591 4.761 4.170 0.001 0.000 0.310 434 I C -2.647 173.446 176.117 -0.039 0.000 1.063 434 I CA -3.195 58.075 61.300 -0.051 0.000 1.033 434 I CB 1.637 39.608 38.000 -0.049 0.000 1.230 434 I HN 0.176 nan 8.210 nan 0.000 0.447 435 P HA 0.114 nan 4.420 nan 0.000 0.265 435 P C 0.052 177.340 177.300 -0.021 0.000 1.187 435 P CA 0.240 63.328 63.100 -0.021 0.000 0.766 435 P CB 0.432 32.121 31.700 -0.017 0.000 0.820 436 G N 2.369 111.160 108.800 -0.014 0.000 2.525 436 G HA2 0.387 4.348 3.960 0.001 0.000 0.287 436 G HA3 0.387 4.348 3.960 0.001 0.000 0.287 436 G C -0.454 174.442 174.900 -0.007 0.000 1.350 436 G CA -0.911 44.184 45.100 -0.008 0.000 1.039 436 G HN 0.423 nan 8.290 nan 0.000 0.513 437 L N 0.678 121.900 121.223 -0.001 0.000 2.525 437 L HA 0.059 4.400 4.340 0.001 0.000 0.278 437 L C 0.999 177.867 176.870 -0.002 0.000 1.218 437 L CA -0.122 54.711 54.840 -0.012 0.000 0.878 437 L CB 0.376 42.429 42.059 -0.011 0.000 1.127 437 L HN 0.309 nan 8.230 nan 0.000 0.492 438 S N 1.626 117.316 115.700 -0.016 0.000 2.573 438 S HA 0.044 4.514 4.470 0.001 0.000 0.277 438 S C -0.085 174.521 174.600 0.009 0.000 1.346 438 S CA -0.678 57.518 58.200 -0.006 0.000 1.034 438 S CB 0.426 63.616 63.200 -0.016 0.000 0.879 438 S HN 0.453 nan 8.310 nan 0.000 0.528 439 E N 2.247 122.458 120.200 0.019 0.000 2.417 439 E HA 0.078 4.429 4.350 0.001 0.000 0.261 439 E C 0.430 177.046 176.600 0.027 0.000 1.000 439 E CA -0.040 56.380 56.400 0.034 0.000 0.919 439 E CB 0.134 29.852 29.700 0.030 0.000 0.955 439 E HN 0.567 nan 8.360 nan 0.000 0.455 440 E N 1.051 121.277 120.200 0.043 0.000 2.313 440 E HA 0.410 4.760 4.350 0.001 0.000 0.272 440 E C -0.255 176.364 176.600 0.031 0.000 1.038 440 E CA -0.721 55.696 56.400 0.030 0.000 0.863 440 E CB 0.618 30.341 29.700 0.039 0.000 1.060 440 E HN 0.495 nan 8.360 nan 0.000 0.402 441 E N 1.559 121.770 120.200 0.019 0.000 2.289 441 E HA 0.354 4.705 4.350 0.001 0.000 0.278 441 E C 0.500 177.114 176.600 0.022 0.000 1.032 441 E CA 0.147 56.558 56.400 0.017 0.000 0.854 441 E CB -0.344 29.362 29.700 0.009 0.000 1.046 441 E HN 0.847 nan 8.360 nan 0.000 0.409 442 D N 2.187 122.600 120.400 0.022 0.000 3.003 442 D HA -0.070 4.570 4.640 0.001 0.000 0.223 442 D C -1.228 175.090 176.300 0.031 0.000 1.204 442 D CA 0.446 54.459 54.000 0.022 0.000 0.828 442 D CB -1.714 39.095 40.800 0.016 0.000 0.918 442 D HN 0.598 nan 8.370 nan 0.000 0.401 443 P HA 0.644 nan 4.420 nan 0.000 0.278 443 P C 0.116 177.440 177.300 0.040 0.000 1.238 443 P CA 0.135 63.267 63.100 0.054 0.000 0.794 443 P CB 1.378 33.124 31.700 0.076 0.000 0.955 444 A N 4.380 127.225 122.820 0.041 0.000 2.511 444 A HA 0.243 4.564 4.320 0.001 0.000 0.242 444 A C -1.186 176.411 177.584 0.022 0.000 1.069 444 A CA -0.654 51.401 52.037 0.029 0.000 0.763 444 A CB -0.855 18.164 19.000 0.031 0.000 1.001 444 A HN 0.419 nan 8.150 nan 0.000 0.498 445 P HA -0.109 nan 4.420 nan 0.000 0.219 445 P C 1.464 178.766 177.300 0.003 0.000 1.150 445 P CA 1.625 64.728 63.100 0.005 0.000 0.814 445 P CB 0.050 31.752 31.700 0.002 0.000 0.787 446 S N -1.311 114.394 115.700 0.007 0.000 2.515 446 S HA -0.056 4.415 4.470 0.001 0.000 0.231 446 S C 1.151 175.756 174.600 0.008 0.000 0.987 446 S CA -0.027 58.177 58.200 0.006 0.000 0.936 446 S CB -0.698 62.507 63.200 0.008 0.000 0.766 446 S HN 0.037 nan 8.310 nan 0.000 0.528 447 R N 1.779 122.287 120.500 0.014 0.000 2.401 447 R HA 0.175 4.516 4.340 0.001 0.000 0.299 447 R C 0.860 177.165 176.300 0.009 0.000 1.064 447 R CA -0.132 55.978 56.100 0.017 0.000 1.000 447 R CB 0.416 30.737 30.300 0.035 0.000 0.973 447 R HN 0.189 nan 8.270 nan 0.000 0.438 448 K N 4.052 124.455 120.400 0.004 0.000 2.128 448 K HA 0.024 4.345 4.320 0.001 0.000 0.202 448 K C 1.170 177.787 176.600 0.027 0.000 1.050 448 K CA 0.545 56.837 56.287 0.007 0.000 0.966 448 K CB -0.131 32.370 32.500 0.002 0.000 0.759 448 K HN 0.623 nan 8.250 nan 0.000 0.454 449 I N 0.150 120.708 120.570 -0.021 0.000 2.882 449 I HA 0.070 4.240 4.170 0.001 0.000 0.286 449 I C -0.154 175.919 176.117 -0.072 0.000 1.139 449 I CA -0.382 60.859 61.300 -0.098 0.000 1.379 449 I CB 0.502 38.356 38.000 -0.244 0.000 1.410 449 I HN 0.168 nan 8.210 nan 0.000 0.594 450 H N 1.585 120.446 119.070 -0.348 0.000 3.008 450 H HA 0.645 5.202 4.556 0.001 0.000 0.354 450 H C -1.905 173.150 175.328 -0.455 0.000 1.252 450 H CA -1.064 54.802 56.048 -0.303 0.000 1.117 450 H CB 1.048 30.750 29.762 -0.099 0.000 1.857 450 H HN 0.512 nan 8.280 nan 0.000 0.547 451 F N 0.555 120.521 119.950 0.026 0.000 2.443 451 F HA 0.378 4.905 4.527 0.001 0.000 0.335 451 F C 0.876 176.671 175.800 -0.008 0.000 1.104 451 F CA -0.891 57.089 58.000 -0.035 0.000 1.013 451 F CB 2.250 41.250 39.000 -0.001 0.000 1.136 451 F HN 0.624 nan 8.300 nan 0.000 0.470 452 S N 0.672 116.446 115.700 0.123 0.000 2.560 452 S HA 0.076 4.547 4.470 0.001 0.000 0.284 452 S C 1.017 175.679 174.600 0.104 0.000 1.327 452 S CA 0.061 58.313 58.200 0.087 0.000 1.055 452 S CB 0.413 63.641 63.200 0.046 0.000 0.868 452 S HN 0.831 nan 8.310 nan 0.000 0.506 453 T N 1.843 116.447 114.554 0.082 0.000 3.054 453 T HA 0.515 4.865 4.350 0.001 0.000 0.255 453 T C 0.542 175.263 174.700 0.036 0.000 1.035 453 T CA 0.092 62.227 62.100 0.058 0.000 0.941 453 T CB 0.018 68.920 68.868 0.057 0.000 1.026 453 T HN 0.699 nan 8.240 nan 0.000 0.533 454 A N 2.618 125.459 122.820 0.034 0.000 2.346 454 A HA 0.604 4.925 4.320 0.001 0.000 0.252 454 A C -2.307 175.280 177.584 0.005 0.000 1.089 454 A CA -1.463 50.584 52.037 0.018 0.000 0.797 454 A CB -0.374 18.637 19.000 0.019 0.000 1.047 454 A HN 0.240 nan 8.150 nan 0.000 0.494 455 P HA 0.121 nan 4.420 nan 0.000 0.265 455 P C -0.725 176.552 177.300 -0.038 0.000 1.187 455 P CA 0.481 63.566 63.100 -0.025 0.000 0.766 455 P CB 0.226 31.906 31.700 -0.033 0.000 0.820 456 I N 2.811 123.351 120.570 -0.050 0.000 2.371 456 I HA 0.094 4.265 4.170 0.001 0.000 0.290 456 I C 0.856 176.890 176.117 -0.139 0.000 1.028 456 I CA -0.209 61.049 61.300 -0.070 0.000 1.345 456 I CB 0.545 38.515 38.000 -0.050 0.000 1.407 456 I HN 0.224 nan 8.210 nan 0.000 0.501 457 Q N 5.226 124.897 119.800 -0.215 0.000 2.295 457 Q HA 0.308 4.649 4.340 0.001 0.000 0.259 457 Q C -0.983 174.699 176.000 -0.530 0.000 0.976 457 Q CA -0.327 55.199 55.803 -0.461 0.000 0.923 457 Q CB 1.595 29.919 28.738 -0.691 0.000 1.185 457 Q HN 0.422 nan 8.270 nan 0.000 0.410 458 V N 5.023 124.667 119.914 -0.450 0.000 2.313 458 V HA 0.298 4.418 4.120 0.001 0.000 0.278 458 V C -0.612 175.315 176.094 -0.279 0.000 1.017 458 V CA -0.541 61.592 62.300 -0.279 0.000 0.823 458 V CB -0.105 31.640 31.823 -0.129 0.000 1.010 458 V HN 0.559 nan 8.190 nan 0.000 0.443 459 F N 2.019 121.963 119.950 -0.009 0.000 2.384 459 F HA 0.428 4.955 4.527 0.001 0.000 0.338 459 F C 1.030 176.816 175.800 -0.024 0.000 1.103 459 F CA -0.164 57.825 58.000 -0.019 0.000 1.157 459 F CB 1.537 40.525 39.000 -0.020 0.000 1.167 459 F HN 0.387 nan 8.300 nan 0.000 0.529 460 S N 1.811 117.602 115.700 0.152 0.000 2.465 460 S HA 0.335 4.806 4.470 0.001 0.000 0.279 460 S C 0.043 174.642 174.600 -0.001 0.000 1.201 460 S CA -0.303 57.931 58.200 0.057 0.000 1.053 460 S CB 0.390 63.606 63.200 0.026 0.000 0.953 460 S HN 0.770 nan 8.310 nan 0.000 0.488 461 T N 3.575 118.127 114.554 -0.004 0.000 2.889 461 T HA 0.523 4.874 4.350 0.001 0.000 0.278 461 T C -0.993 173.680 174.700 -0.045 0.000 0.995 461 T CA -0.541 61.506 62.100 -0.089 0.000 0.966 461 T CB 0.107 68.989 68.868 0.024 0.000 1.237 461 T HN 0.530 nan 8.240 nan 0.000 0.591 462 Y N 2.119 122.506 120.300 0.146 0.000 2.610 462 Y HA 0.244 4.795 4.550 0.001 0.000 0.332 462 Y C 1.579 177.572 175.900 0.155 0.000 1.201 462 Y CA -0.148 58.053 58.100 0.169 0.000 1.465 462 Y CB 0.145 38.735 38.460 0.217 0.000 1.283 462 Y HN 0.629 nan 8.280 nan 0.000 0.563 463 S N 1.691 117.560 115.700 0.282 0.000 2.580 463 S HA -0.011 4.460 4.470 0.001 0.000 0.266 463 S C 1.010 175.724 174.600 0.190 0.000 1.354 463 S CA -0.632 57.681 58.200 0.188 0.000 1.008 463 S CB 0.628 63.917 63.200 0.148 0.000 0.898 463 S HN 0.736 nan 8.310 nan 0.000 0.555 464 N N 1.215 119.983 118.700 0.112 0.000 2.223 464 N HA -0.082 4.659 4.740 0.001 0.000 0.185 464 N C 1.846 177.402 175.510 0.077 0.000 1.016 464 N CA 1.168 54.260 53.050 0.070 0.000 0.863 464 N CB -0.685 37.819 38.487 0.028 0.000 0.983 464 N HN 0.747 nan 8.380 nan 0.000 0.429 465 E N 0.679 120.932 120.200 0.088 0.000 2.085 465 E HA -0.132 4.219 4.350 0.001 0.000 0.194 465 E C 1.222 177.885 176.600 0.104 0.000 0.994 465 E CA 1.204 57.654 56.400 0.083 0.000 0.801 465 E CB -0.320 29.429 29.700 0.083 0.000 0.743 465 E HN 0.477 nan 8.360 nan 0.000 0.453 466 D N -1.816 118.678 120.400 0.158 0.000 2.213 466 D HA 0.031 4.672 4.640 0.001 0.000 0.205 466 D C 0.149 176.491 176.300 0.071 0.000 0.961 466 D CA 0.753 54.847 54.000 0.157 0.000 0.853 466 D CB 0.164 41.161 40.800 0.328 0.000 0.967 466 D HN 0.413 nan 8.370 nan 0.000 0.496 467 Y N 1.089 121.360 120.300 -0.048 0.000 2.445 467 Y HA 0.135 4.686 4.550 0.001 0.000 0.332 467 Y C -0.916 174.951 175.900 -0.054 0.000 1.037 467 Y CA -1.200 56.824 58.100 -0.127 0.000 1.296 467 Y CB 0.874 39.246 38.460 -0.146 0.000 1.099 467 Y HN -0.301 nan 8.280 nan 0.000 0.496 468 D N 4.885 125.323 120.400 0.064 0.000 2.342 468 D HA 0.076 4.717 4.640 0.001 0.000 0.260 468 D C 0.602 176.776 176.300 -0.209 0.000 1.278 468 D CA 0.286 54.251 54.000 -0.059 0.000 0.910 468 D CB 0.860 41.650 40.800 -0.017 0.000 1.079 468 D HN 0.684 nan 8.370 nan 0.000 0.496 469 R N 2.550 122.855 120.500 -0.326 0.000 2.317 469 R HA 0.147 4.488 4.340 0.001 0.000 0.208 469 R C 0.709 176.888 176.300 -0.201 0.000 0.914 469 R CA -0.208 55.642 56.100 -0.416 0.000 1.060 469 R CB 0.457 30.482 30.300 -0.458 0.000 1.015 469 R HN 0.224 nan 8.270 nan 0.000 0.498 470 R N 1.411 121.833 120.500 -0.130 0.000 2.679 470 R HA 0.034 4.374 4.340 0.001 0.000 0.268 470 R C -0.090 176.172 176.300 -0.063 0.000 1.044 470 R CA 0.192 56.245 56.100 -0.079 0.000 1.105 470 R CB 0.223 30.490 30.300 -0.055 0.000 0.989 470 R HN -0.108 nan 8.270 nan 0.000 0.447 471 N N 0.694 119.365 118.700 -0.048 0.000 2.607 471 N HA 0.081 4.821 4.740 0.001 0.000 0.271 471 N C -0.037 175.457 175.510 -0.027 0.000 1.142 471 N CA 0.088 53.117 53.050 -0.035 0.000 0.810 471 N CB 1.417 39.883 38.487 -0.034 0.000 1.306 471 N HN 0.692 nan 8.380 nan 0.000 0.536 472 E N 1.269 121.455 120.200 -0.022 0.000 2.482 472 E HA -0.048 4.302 4.350 0.001 0.000 0.196 472 E C 0.586 177.177 176.600 -0.015 0.000 1.047 472 E CA 0.801 57.190 56.400 -0.018 0.000 0.869 472 E CB -0.305 29.386 29.700 -0.015 0.000 0.836 472 E HN 0.601 nan 8.360 nan 0.000 0.520 473 D N -0.224 120.167 120.400 -0.016 0.000 2.317 473 D HA -0.001 4.640 4.640 0.001 0.000 0.211 473 D C 0.474 176.765 176.300 -0.015 0.000 0.966 473 D CA 0.308 54.299 54.000 -0.014 0.000 0.876 473 D CB 0.354 41.145 40.800 -0.014 0.000 0.927 473 D HN 0.305 nan 8.370 nan 0.000 0.519 474 V N 2.014 121.918 119.914 -0.017 0.000 2.479 474 V HA 0.031 4.152 4.120 0.001 0.000 0.281 474 V C 0.209 176.295 176.094 -0.014 0.000 1.031 474 V CA 0.235 62.525 62.300 -0.017 0.000 1.038 474 V CB 1.195 33.006 31.823 -0.020 0.000 0.981 474 V HN -0.032 nan 8.190 nan 0.000 0.478 475 D N 6.373 126.765 120.400 -0.013 0.000 2.405 475 D HA 0.364 5.004 4.640 0.001 0.000 0.264 475 D C -1.817 174.480 176.300 -0.006 0.000 1.240 475 D CA -1.671 52.324 54.000 -0.008 0.000 0.893 475 D CB 1.971 42.767 40.800 -0.005 0.000 1.198 475 D HN 0.192 nan 8.370 nan 0.000 0.514 476 P HA -0.158 nan 4.420 nan 0.000 0.216 476 P C 1.912 179.218 177.300 0.010 0.000 1.150 476 P CA 0.864 63.963 63.100 -0.002 0.000 0.837 476 P CB 0.243 31.942 31.700 -0.001 0.000 0.786 477 M N -0.909 118.697 119.600 0.010 0.000 2.086 477 M HA -0.076 4.404 4.480 0.001 0.000 0.261 477 M C 2.375 178.687 176.300 0.019 0.000 1.067 477 M CA 1.915 57.224 55.300 0.015 0.000 1.116 477 M CB -2.244 30.363 32.600 0.010 0.000 1.348 477 M HN 0.084 nan 8.290 nan 0.000 0.407 478 A N -0.452 122.376 122.820 0.014 0.000 1.898 478 A HA 0.105 4.426 4.320 0.001 0.000 0.216 478 A C 2.486 180.084 177.584 0.023 0.000 1.181 478 A CA 1.900 53.946 52.037 0.016 0.000 0.620 478 A CB -1.175 17.830 19.000 0.008 0.000 0.819 478 A HN 0.649 nan 8.150 nan 0.000 0.442 479 A N -0.354 122.475 122.820 0.016 0.000 1.908 479 A HA -0.114 4.206 4.320 0.001 0.000 0.218 479 A C 2.452 180.072 177.584 0.060 0.000 1.181 479 A CA 2.217 54.263 52.037 0.015 0.000 0.627 479 A CB -0.949 18.040 19.000 -0.018 0.000 0.818 479 A HN 0.457 nan 8.150 nan 0.000 0.445 480 S N -0.160 115.581 115.700 0.069 0.000 2.368 480 S HA -0.058 4.413 4.470 0.001 0.000 0.225 480 S C 2.325 176.993 174.600 0.113 0.000 1.030 480 S CA 1.231 59.504 58.200 0.121 0.000 0.999 480 S CB -0.533 62.717 63.200 0.083 0.000 0.844 480 S HN 0.822 nan 8.310 nan 0.000 0.459 481 A N 1.612 124.473 122.820 0.068 0.000 1.883 481 A HA -0.185 4.135 4.320 0.001 0.000 0.217 481 A C 2.030 179.650 177.584 0.060 0.000 1.186 481 A CA 1.634 53.701 52.037 0.049 0.000 0.624 481 A CB -0.602 18.417 19.000 0.031 0.000 0.822 481 A HN 0.560 nan 8.150 nan 0.000 0.444 482 E N -1.762 118.482 120.200 0.074 0.000 2.072 482 E HA -0.195 4.155 4.350 0.001 0.000 0.191 482 E C 1.961 178.644 176.600 0.138 0.000 0.985 482 E CA 1.324 57.772 56.400 0.081 0.000 0.801 482 E CB -0.317 29.423 29.700 0.066 0.000 0.750 482 E HN 0.712 nan 8.360 nan 0.000 0.452 483 Y N 2.216 122.515 120.300 -0.001 0.000 2.181 483 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 483 Y C 2.062 177.962 175.900 -0.001 0.000 1.146 483 Y CA 1.291 59.390 58.100 -0.001 0.000 1.164 483 Y CB -0.068 38.391 38.460 -0.001 0.000 0.982 483 Y HN -0.044 nan 8.280 nan 0.000 0.515 484 E N -0.207 119.998 120.200 0.007 0.000 2.118 484 E HA -0.204 4.147 4.350 0.001 0.000 0.195 484 E C 2.269 178.829 176.600 -0.066 0.000 0.992 484 E CA 1.199 57.546 56.400 -0.088 0.000 0.804 484 E CB -0.704 28.977 29.700 -0.031 0.000 0.741 484 E HN 0.452 nan 8.360 nan 0.000 0.458 485 L N 1.603 122.818 121.223 -0.013 0.000 2.056 485 L HA -0.131 4.209 4.340 0.001 0.000 0.207 485 L C 1.920 178.785 176.870 -0.010 0.000 1.078 485 L CA 1.788 56.624 54.840 -0.007 0.000 0.749 485 L CB -0.400 41.667 42.059 0.013 0.000 0.901 485 L HN 0.002 nan 8.230 nan 0.000 0.433 486 E N -0.363 119.844 120.200 0.013 0.000 2.160 486 E HA -0.246 4.105 4.350 0.001 0.000 0.195 486 E C 1.626 178.209 176.600 -0.028 0.000 0.991 486 E CA 1.184 57.600 56.400 0.026 0.000 0.810 486 E CB -0.101 29.669 29.700 0.118 0.000 0.742 486 E HN 0.413 nan 8.360 nan 0.000 0.466 487 K N -0.330 120.001 120.400 -0.115 0.000 2.643 487 K HA -0.039 4.282 4.320 0.001 0.000 0.193 487 K C 1.812 178.363 176.600 -0.081 0.000 1.027 487 K CA 0.629 56.829 56.287 -0.146 0.000 1.033 487 K CB 0.077 32.421 32.500 -0.260 0.000 0.827 487 K HN 0.065 nan 8.250 nan 0.000 0.500 488 R N 0.421 120.891 120.500 -0.049 0.000 2.191 488 R HA 0.154 4.494 4.340 0.001 0.000 0.196 488 R C 1.036 177.325 176.300 -0.018 0.000 0.991 488 R CA 0.546 56.627 56.100 -0.032 0.000 1.075 488 R CB -0.460 29.825 30.300 -0.025 0.000 1.040 488 R HN 0.126 nan 8.270 nan 0.000 0.526 489 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 -0.002 0.000 1.235 489 V CB 0.000 31.827 31.823 0.007 0.000 1.184 489 V HN 0.000 nan 8.190 nan 0.000 0.556