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 3k0j_1_D DATA FIRST_RESID 506 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSXXMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKT 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 506 T HA 0.000 nan 4.350 nan 0.000 0.228 506 T C 0.000 174.668 174.700 -0.053 0.000 1.109 506 T CA 0.000 62.140 62.100 0.067 0.000 1.349 506 T CB 0.000 68.939 68.868 0.119 0.000 0.612 507 R N 1.266 121.705 120.500 -0.101 0.000 2.543 507 R HA 0.404 4.744 4.340 0.001 0.000 0.348 507 R C -2.575 173.467 176.300 -0.430 0.000 0.981 507 R CA -0.593 55.390 56.100 -0.194 0.000 1.019 507 R CB -1.732 28.500 30.300 -0.113 0.000 0.944 507 R HN 0.448 nan 8.270 nan 0.000 0.425 508 P HA -0.101 nan 4.420 nan 0.000 0.247 508 P C -0.518 176.450 177.300 -0.554 0.000 1.141 508 P CA 0.446 62.838 63.100 -1.180 0.000 0.858 508 P CB 0.199 31.525 31.700 -0.623 0.000 0.804 509 N N 2.005 120.472 118.700 -0.389 0.000 2.530 509 N HA 0.090 4.830 4.740 0.001 0.000 0.283 509 N C 0.802 176.454 175.510 0.237 0.000 1.238 509 N CA -0.675 52.387 53.050 0.021 0.000 0.971 509 N CB 0.575 39.140 38.487 0.131 0.000 1.195 509 N HN 0.481 nan 8.380 nan 0.000 0.583 510 H N -2.941 116.187 119.070 0.097 0.000 2.547 510 H HA 0.253 4.808 4.556 -0.002 0.000 0.266 510 H C -0.538 174.940 175.328 0.250 0.000 0.988 510 H CA -0.253 55.892 56.048 0.162 0.000 1.147 510 H CB 0.059 29.897 29.762 0.128 0.000 1.365 510 H HN 0.311 nan 8.280 nan 0.000 0.589 511 T N 3.219 117.860 114.554 0.144 0.000 2.792 511 T HA 0.373 4.723 4.350 0.001 0.000 0.280 511 T C 0.090 174.911 174.700 0.201 0.000 0.990 511 T CA -0.874 61.263 62.100 0.062 0.000 0.960 511 T CB 1.589 70.443 68.868 -0.024 0.000 0.939 511 T HN 0.396 nan 8.240 nan 0.000 0.439 512 I N 0.907 121.544 120.570 0.113 0.000 2.498 512 I HA 0.664 4.834 4.170 0.001 0.000 0.301 512 I C -0.959 175.139 176.117 -0.032 0.000 0.984 512 I CA -1.285 60.008 61.300 -0.012 0.000 1.204 512 I CB 1.301 39.185 38.000 -0.194 0.000 1.362 512 I HN 0.653 nan 8.210 nan 0.000 0.471 513 Y N 6.767 126.913 120.300 -0.256 0.000 2.575 513 Y HA 0.648 5.205 4.550 0.011 0.000 0.326 513 Y C -0.898 174.742 175.900 -0.433 0.000 0.979 513 Y CA -0.752 57.004 58.100 -0.575 0.000 1.286 513 Y CB 0.645 38.713 38.460 -0.654 0.000 1.093 513 Y HN 0.541 nan 8.280 nan 0.000 0.501 514 I N 6.509 126.631 120.570 -0.747 0.000 2.612 514 I HA 0.301 4.472 4.170 0.001 0.000 0.295 514 I C -0.601 175.036 176.117 -0.800 0.000 1.011 514 I CA -0.417 60.531 61.300 -0.586 0.000 1.326 514 I CB 1.102 38.946 38.000 -0.260 0.000 1.427 514 I HN 0.784 nan 8.210 nan 0.000 0.537 515 N N 3.446 121.831 118.700 -0.525 0.000 2.961 515 N HA 0.255 4.996 4.740 0.001 0.000 0.245 515 N C -0.428 174.988 175.510 -0.157 0.000 1.404 515 N CA -0.795 52.016 53.050 -0.399 0.000 0.880 515 N CB 0.990 39.161 38.487 -0.525 0.000 1.461 515 N HN 0.598 nan 8.380 nan 0.000 0.510 516 N N -1.453 117.199 118.700 -0.080 0.000 3.031 516 N HA -0.129 4.612 4.740 0.001 0.000 0.232 516 N C -1.437 174.087 175.510 0.022 0.000 0.958 516 N CA 0.507 53.547 53.050 -0.017 0.000 0.964 516 N CB -1.423 37.058 38.487 -0.010 0.000 1.086 516 N HN 0.642 nan 8.380 nan 0.000 0.558 517 L N 1.705 122.944 121.223 0.027 0.000 2.416 517 L HA 0.141 4.481 4.340 0.001 0.000 0.272 517 L C 1.278 178.170 176.870 0.037 0.000 1.161 517 L CA -0.155 54.744 54.840 0.099 0.000 0.845 517 L CB 0.202 42.345 42.059 0.140 0.000 1.119 517 L HN 0.267 nan 8.230 nan 0.000 0.464 518 N N 2.384 121.100 118.700 0.026 0.000 2.256 518 N HA -0.122 4.619 4.740 0.001 0.000 0.277 518 N C 1.186 176.645 175.510 -0.085 0.000 1.362 518 N CA 0.002 53.026 53.050 -0.043 0.000 0.861 518 N CB 0.595 39.028 38.487 -0.091 0.000 1.136 518 N HN 0.626 nan 8.380 nan 0.000 0.492 519 E N 2.829 122.998 120.200 -0.053 0.000 2.047 519 E HA -0.217 4.134 4.350 0.001 0.000 0.191 519 E C 1.464 178.020 176.600 -0.073 0.000 0.987 519 E CA 1.354 57.723 56.400 -0.050 0.000 0.799 519 E CB -0.401 29.284 29.700 -0.024 0.000 0.752 519 E HN 0.692 nan 8.360 nan 0.000 0.449 520 K N 1.644 121.999 120.400 -0.075 0.000 2.720 520 K HA 0.024 4.344 4.320 0.001 0.000 0.206 520 K C 0.579 177.109 176.600 -0.117 0.000 1.000 520 K CA 0.759 57.000 56.287 -0.077 0.000 1.067 520 K CB -0.955 31.511 32.500 -0.056 0.000 0.861 520 K HN 0.035 nan 8.250 nan 0.000 0.492 521 I N 0.860 121.326 120.570 -0.173 0.000 2.562 521 I HA 0.367 4.538 4.170 0.001 0.000 0.301 521 I C 0.911 176.935 176.117 -0.155 0.000 1.003 521 I CA -1.856 59.300 61.300 -0.239 0.000 1.127 521 I CB 0.959 38.645 38.000 -0.525 0.000 1.304 521 I HN 0.340 nan 8.210 nan 0.000 0.446 522 K N 4.293 124.623 120.400 -0.117 0.000 2.455 522 K HA -0.021 4.299 4.320 0.001 0.000 0.269 522 K C 1.032 177.601 176.600 -0.052 0.000 0.972 522 K CA 0.569 56.820 56.287 -0.060 0.000 0.938 522 K CB 0.172 32.652 32.500 -0.034 0.000 0.931 522 K HN 0.814 nan 8.250 nan 0.000 0.507 523 K N -0.292 120.097 120.400 -0.018 0.000 2.044 523 K HA -0.108 4.212 4.320 0.001 0.000 0.204 523 K C 1.703 178.319 176.600 0.028 0.000 1.045 523 K CA 1.463 57.753 56.287 0.005 0.000 0.951 523 K CB -0.063 32.446 32.500 0.016 0.000 0.738 523 K HN 0.815 nan 8.250 nan 0.000 0.443 524 D N 0.681 121.097 120.400 0.027 0.000 2.309 524 D HA -0.141 4.500 4.640 0.001 0.000 0.212 524 D C 1.550 177.881 176.300 0.052 0.000 0.968 524 D CA 0.976 54.999 54.000 0.039 0.000 0.882 524 D CB 0.259 41.075 40.800 0.027 0.000 0.918 524 D HN 0.207 nan 8.370 nan 0.000 0.503 525 E N -0.309 119.917 120.200 0.045 0.000 2.122 525 E HA -0.067 4.283 4.350 0.001 0.000 0.190 525 E C 2.002 178.674 176.600 0.119 0.000 0.977 525 E CA 0.141 56.583 56.400 0.070 0.000 0.820 525 E CB -0.352 29.377 29.700 0.047 0.000 0.770 525 E HN 0.301 nan 8.360 nan 0.000 0.462 526 L N 1.885 123.155 121.223 0.077 0.000 2.131 526 L HA -0.129 4.212 4.340 0.001 0.000 0.210 526 L C 2.159 179.165 176.870 0.227 0.000 1.092 526 L CA 1.829 56.749 54.840 0.134 0.000 0.759 526 L CB -0.376 41.710 42.059 0.045 0.000 0.903 526 L HN -0.041 nan 8.230 nan 0.000 0.435 527 K N -0.677 119.820 120.400 0.162 0.000 2.062 527 K HA -0.140 4.181 4.320 0.001 0.000 0.205 527 K C 2.088 178.807 176.600 0.198 0.000 1.051 527 K CA 1.078 57.467 56.287 0.170 0.000 0.941 527 K CB 0.006 32.578 32.500 0.120 0.000 0.719 527 K HN 0.292 nan 8.250 nan 0.000 0.440 528 K N 0.205 120.700 120.400 0.159 0.000 2.057 528 K HA -0.076 4.245 4.320 0.001 0.000 0.207 528 K C 2.180 178.901 176.600 0.201 0.000 1.049 528 K CA 1.684 58.052 56.287 0.135 0.000 0.931 528 K CB -0.068 32.481 32.500 0.082 0.000 0.714 528 K HN 0.059 nan 8.250 nan 0.000 0.440 529 S N 1.545 117.408 115.700 0.271 0.000 2.382 529 S HA -0.066 4.404 4.470 0.001 0.000 0.228 529 S C 1.965 176.790 174.600 0.374 0.000 1.027 529 S CA 0.942 59.363 58.200 0.369 0.000 0.991 529 S CB -0.172 63.354 63.200 0.543 0.000 0.823 529 S HN 0.192 nan 8.310 nan 0.000 0.469 530 L N 0.699 122.135 121.223 0.355 0.000 2.056 530 L HA -0.114 4.226 4.340 0.001 0.000 0.207 530 L C 2.657 179.666 176.870 0.231 0.000 1.078 530 L CA 1.367 56.332 54.840 0.209 0.000 0.749 530 L CB -0.627 41.598 42.059 0.277 0.000 0.901 530 L HN 0.416 nan 8.230 nan 0.000 0.433 531 H N 0.484 119.642 119.070 0.146 0.000 2.421 531 H HA -0.132 4.425 4.556 0.001 0.000 0.298 531 H C 2.005 177.381 175.328 0.080 0.000 1.087 531 H CA 1.510 57.624 56.048 0.111 0.000 1.330 531 H CB 0.290 30.096 29.762 0.074 0.000 1.388 531 H HN 0.322 nan 8.280 nan 0.000 0.526 532 A N 1.350 124.329 122.820 0.265 0.000 1.845 532 A HA -0.113 4.207 4.320 0.001 0.000 0.215 532 A C 2.885 180.477 177.584 0.013 0.000 1.195 532 A CA 1.478 53.604 52.037 0.149 0.000 0.616 532 A CB -0.929 18.140 19.000 0.114 0.000 0.832 532 A HN 0.410 nan 8.150 nan 0.000 0.443 533 I N -1.647 118.852 120.570 -0.118 0.000 2.127 533 I HA -0.262 3.908 4.170 0.001 0.000 0.241 533 I C 2.207 178.146 176.117 -0.296 0.000 1.075 533 I CA 1.646 62.725 61.300 -0.368 0.000 1.334 533 I CB -0.367 37.156 38.000 -0.794 0.000 1.040 533 I HN 0.329 nan 8.210 nan 0.000 0.405 534 F N 0.455 120.454 119.950 0.081 0.000 2.456 534 F HA -0.054 4.474 4.527 0.003 0.000 0.298 534 F C 2.681 178.629 175.800 0.247 0.000 1.104 534 F CA 0.498 58.687 58.000 0.314 0.000 1.435 534 F CB -0.956 38.168 39.000 0.206 0.000 1.078 534 F HN -0.067 nan 8.300 nan 0.000 0.546 535 S N 0.415 116.205 115.700 0.150 0.000 2.380 535 S HA -0.260 4.210 4.470 0.001 0.000 0.229 535 S C 2.030 176.668 174.600 0.064 0.000 1.043 535 S CA 1.385 59.615 58.200 0.049 0.000 1.038 535 S CB -0.403 62.825 63.200 0.047 0.000 0.872 535 S HN 0.396 nan 8.310 nan 0.000 0.456 536 R N -0.053 120.397 120.500 -0.082 0.000 2.261 536 R HA -0.077 4.264 4.340 0.001 0.000 0.236 536 R C 0.750 176.854 176.300 -0.327 0.000 1.141 536 R CA 0.988 56.925 56.100 -0.271 0.000 1.001 536 R CB -0.445 29.564 30.300 -0.484 0.000 0.866 536 R HN 0.413 nan 8.270 nan 0.000 0.468 537 F N 0.122 120.151 119.950 0.131 0.000 2.664 537 F HA 0.292 4.821 4.527 0.004 0.000 0.301 537 F C 1.356 177.214 175.800 0.097 0.000 1.126 537 F CA 0.349 58.398 58.000 0.081 0.000 1.373 537 F CB 0.505 39.532 39.000 0.045 0.000 1.042 537 F HN 0.124 nan 8.300 nan 0.000 0.535 538 G N 0.480 109.432 108.800 0.252 0.000 2.343 538 G HA2 -0.016 3.945 3.960 0.001 0.000 0.562 538 G HA3 -0.016 3.945 3.960 0.001 0.000 0.562 538 G C -1.105 173.937 174.900 0.236 0.000 1.269 538 G CA -1.032 44.201 45.100 0.221 0.000 1.011 538 G HN 0.286 nan 8.290 nan 0.000 0.498 539 Q N -0.468 119.445 119.800 0.189 0.000 2.304 539 Q HA 0.633 4.973 4.340 0.001 0.000 0.260 539 Q C -0.108 175.939 176.000 0.078 0.000 0.965 539 Q CA -0.467 55.406 55.803 0.115 0.000 0.898 539 Q CB 1.219 30.011 28.738 0.090 0.000 1.196 539 Q HN 0.539 nan 8.270 nan 0.000 0.402 540 I N 4.676 125.193 120.570 -0.088 0.000 2.291 540 I HA 0.012 4.182 4.170 0.001 0.000 0.292 540 I C 0.725 176.743 176.117 -0.165 0.000 1.064 540 I CA -0.385 60.733 61.300 -0.304 0.000 1.269 540 I CB 0.623 38.323 38.000 -0.501 0.000 1.418 540 I HN 0.773 nan 8.210 nan 0.000 0.485 541 L N 4.458 125.604 121.223 -0.130 0.000 2.456 541 L HA 0.035 4.375 4.340 0.001 0.000 0.224 541 L C 0.104 176.937 176.870 -0.061 0.000 1.148 541 L CA 0.849 55.658 54.840 -0.051 0.000 0.825 541 L CB -0.388 41.666 42.059 -0.007 0.000 0.937 541 L HN 0.727 nan 8.230 nan 0.000 0.450 542 D N -1.796 118.532 120.400 -0.119 0.000 3.058 542 D HA 0.290 4.930 4.640 0.001 0.000 0.275 542 D C -1.461 174.777 176.300 -0.103 0.000 1.089 542 D CA -0.520 53.438 54.000 -0.071 0.000 0.722 542 D CB 0.798 41.571 40.800 -0.045 0.000 1.454 542 D HN -0.138 nan 8.370 nan 0.000 0.453 543 I N 1.851 122.407 120.570 -0.024 0.000 2.569 543 I HA 0.447 4.617 4.170 0.001 0.000 0.290 543 I C -0.916 175.233 176.117 0.054 0.000 1.088 543 I CA -0.819 60.484 61.300 0.005 0.000 1.047 543 I CB 1.970 39.999 38.000 0.047 0.000 1.237 543 I HN 0.343 nan 8.210 nan 0.000 0.421 544 L N 7.079 128.360 121.223 0.097 0.000 2.346 544 L HA 0.796 5.136 4.340 0.001 0.000 0.276 544 L C -1.417 175.551 176.870 0.163 0.000 1.006 544 L CA -0.689 54.218 54.840 0.111 0.000 0.817 544 L CB 1.991 44.096 42.059 0.077 0.000 1.272 544 L HN 0.329 nan 8.230 nan 0.000 0.421 545 V N 2.421 122.407 119.914 0.119 0.000 2.789 545 V HA 0.449 4.570 4.120 0.001 0.000 0.300 545 V C -0.745 175.398 176.094 0.082 0.000 1.184 545 V CA -0.587 61.782 62.300 0.115 0.000 0.930 545 V CB 2.088 33.969 31.823 0.097 0.000 1.041 545 V HN 0.828 nan 8.190 nan 0.000 0.430 546 S N 2.554 118.303 115.700 0.081 0.000 2.549 546 S HA 0.740 5.210 4.470 0.001 0.000 0.280 546 S C 0.688 175.318 174.600 0.050 0.000 1.109 546 S CA -0.099 58.135 58.200 0.056 0.000 0.905 546 S CB 2.155 65.386 63.200 0.051 0.000 1.081 546 S HN 1.395 nan 8.310 nan 0.000 0.477 547 R N 0.848 121.369 120.500 0.035 0.000 2.446 547 R HA 0.209 4.549 4.340 0.001 0.000 0.209 547 R C 0.989 177.307 176.300 0.030 0.000 1.175 547 R CA 1.119 57.235 56.100 0.027 0.000 1.154 547 R CB -1.927 28.384 30.300 0.018 0.000 0.824 547 R HN 0.816 nan 8.270 nan 0.000 0.485 552 R N 1.038 121.582 120.500 0.073 0.000 2.363 552 R HA 0.671 5.011 4.340 0.001 0.000 0.297 552 R C 0.564 176.882 176.300 0.031 0.000 1.208 552 R CA 1.065 57.191 56.100 0.043 0.000 1.121 552 R CB 0.917 31.236 30.300 0.033 0.000 1.124 552 R HN 0.837 nan 8.270 nan 0.000 0.561 553 G N 2.129 110.941 108.800 0.019 0.000 2.205 553 G HA2 -0.201 3.759 3.960 0.001 0.000 0.180 553 G HA3 -0.201 3.759 3.960 0.001 0.000 0.180 553 G C -0.270 174.610 174.900 -0.032 0.000 1.004 553 G CA -0.404 44.696 45.100 0.000 0.000 0.670 553 G HN 0.521 nan 8.290 nan 0.000 0.496 554 Q N -0.311 119.475 119.800 -0.022 0.000 2.445 554 Q HA 0.877 5.218 4.340 0.001 0.000 0.281 554 Q C -0.171 175.779 176.000 -0.082 0.000 1.101 554 Q CA -0.283 55.444 55.803 -0.127 0.000 0.833 554 Q CB 2.482 31.248 28.738 0.048 0.000 1.416 554 Q HN 1.186 nan 8.270 nan 0.000 0.451 555 A N 0.497 123.161 122.820 -0.259 0.000 2.566 555 A HA 0.757 5.078 4.320 0.001 0.000 0.290 555 A C -2.078 175.332 177.584 -0.290 0.000 1.071 555 A CA -0.621 51.373 52.037 -0.070 0.000 0.658 555 A CB 1.002 20.000 19.000 -0.004 0.000 1.285 555 A HN 0.489 nan 8.150 nan 0.000 0.427 556 F N -0.347 119.608 119.950 0.009 0.000 2.565 556 F HA 0.650 5.173 4.527 -0.006 0.000 0.313 556 F C -0.175 175.551 175.800 -0.124 0.000 1.091 556 F CA -0.746 57.242 58.000 -0.020 0.000 0.915 556 F CB 2.636 41.654 39.000 0.029 0.000 1.208 556 F HN 0.309 nan 8.300 nan 0.000 0.453 557 V N 4.396 124.270 119.914 -0.067 0.000 2.409 557 V HA 0.394 4.515 4.120 0.001 0.000 0.290 557 V C -0.240 175.636 176.094 -0.363 0.000 1.017 557 V CA -0.649 61.464 62.300 -0.312 0.000 0.841 557 V CB 1.460 32.909 31.823 -0.624 0.000 1.003 557 V HN 0.547 nan 8.190 nan 0.000 0.426 558 I N 5.552 125.910 120.570 -0.353 0.000 2.312 558 I HA 0.383 4.554 4.170 0.001 0.000 0.291 558 I C -0.288 175.573 176.117 -0.427 0.000 1.031 558 I CA 0.072 61.161 61.300 -0.351 0.000 1.293 558 I CB 0.527 38.369 38.000 -0.263 0.000 1.403 558 I HN 0.376 nan 8.210 nan 0.000 0.484 559 F N 4.575 124.423 119.950 -0.170 0.000 2.380 559 F HA 0.424 4.950 4.527 -0.002 0.000 0.319 559 F C 1.493 177.339 175.800 0.077 0.000 1.113 559 F CA -0.167 57.811 58.000 -0.037 0.000 1.056 559 F CB 0.744 39.742 39.000 -0.003 0.000 1.289 559 F HN 0.497 nan 8.300 nan 0.000 0.515 560 K N 0.318 120.910 120.400 0.320 0.000 2.005 560 K HA 0.067 4.387 4.320 0.001 0.000 0.206 560 K C 0.547 177.299 176.600 0.253 0.000 1.044 560 K CA 1.214 57.649 56.287 0.247 0.000 0.942 560 K CB -0.485 32.115 32.500 0.166 0.000 0.727 560 K HN 0.597 nan 8.250 nan 0.000 0.439 561 E N -0.418 119.910 120.200 0.214 0.000 2.242 561 E HA 0.379 4.730 4.350 0.001 0.000 0.275 561 E C 1.051 177.736 176.600 0.142 0.000 1.002 561 E CA -0.062 56.419 56.400 0.134 0.000 0.841 561 E CB 1.991 31.736 29.700 0.076 0.000 1.109 561 E HN -0.004 nan 8.360 nan 0.000 0.394 562 V N 2.200 122.175 119.914 0.102 0.000 2.427 562 V HA -0.248 3.872 4.120 0.001 0.000 0.248 562 V C 2.055 178.154 176.094 0.008 0.000 1.051 562 V CA 1.956 64.312 62.300 0.094 0.000 1.048 562 V CB -0.906 30.938 31.823 0.035 0.000 0.666 562 V HN 0.782 nan 8.190 nan 0.000 0.456 563 S N 0.684 116.378 115.700 -0.010 0.000 2.368 563 S HA -0.299 4.171 4.470 0.001 0.000 0.226 563 S C 2.081 176.615 174.600 -0.111 0.000 1.044 563 S CA 2.046 60.224 58.200 -0.037 0.000 1.062 563 S CB -0.978 62.213 63.200 -0.014 0.000 0.931 563 S HN 0.516 nan 8.310 nan 0.000 0.440 564 S N 2.613 118.226 115.700 -0.145 0.000 2.365 564 S HA -0.036 4.435 4.470 0.001 0.000 0.225 564 S C 2.371 176.468 174.600 -0.839 0.000 1.039 564 S CA 1.246 59.252 58.200 -0.324 0.000 1.033 564 S CB -1.085 61.999 63.200 -0.193 0.000 0.887 564 S HN 0.820 nan 8.310 nan 0.000 0.447 565 A N 1.258 123.571 122.820 -0.845 0.000 1.835 565 A HA -0.145 4.176 4.320 0.001 0.000 0.215 565 A C 2.362 179.687 177.584 -0.431 0.000 1.199 565 A CA 2.224 53.766 52.037 -0.825 0.000 0.615 565 A CB -1.624 17.339 19.000 -0.061 0.000 0.838 565 A HN 0.443 nan 8.150 nan 0.000 0.444 566 T N 0.006 114.498 114.554 -0.104 0.000 2.721 566 T HA -0.217 4.134 4.350 0.001 0.000 0.268 566 T C 1.933 176.545 174.700 -0.147 0.000 1.038 566 T CA 1.959 64.070 62.100 0.018 0.000 1.145 566 T CB -0.517 68.410 68.868 0.099 0.000 0.858 566 T HN 0.624 nan 8.240 nan 0.000 0.459 567 N N 0.681 119.254 118.700 -0.213 0.000 2.058 567 N HA -0.013 4.728 4.740 0.001 0.000 0.191 567 N C 1.947 177.207 175.510 -0.417 0.000 1.037 567 N CA 1.491 54.427 53.050 -0.191 0.000 0.848 567 N CB -0.456 37.987 38.487 -0.073 0.000 1.021 567 N HN 0.363 nan 8.380 nan 0.000 0.422 568 A N 0.901 123.213 122.820 -0.846 0.000 1.865 568 A HA -0.129 4.191 4.320 0.001 0.000 0.217 568 A C 2.313 179.484 177.584 -0.688 0.000 1.191 568 A CA 1.506 52.644 52.037 -1.498 0.000 0.623 568 A CB -1.165 17.029 19.000 -1.344 0.000 0.826 568 A HN 0.459 nan 8.150 nan 0.000 0.444 569 L N -0.480 120.447 121.223 -0.493 0.000 1.978 569 L HA -0.289 4.052 4.340 0.001 0.000 0.218 569 L C 3.033 179.759 176.870 -0.240 0.000 1.075 569 L CA 3.121 57.748 54.840 -0.355 0.000 0.767 569 L CB -0.581 41.192 42.059 -0.477 0.000 0.890 569 L HN 0.484 nan 8.230 nan 0.000 0.434 570 R N -0.374 120.005 120.500 -0.202 0.000 2.083 570 R HA -0.165 4.175 4.340 0.001 0.000 0.237 570 R C 2.129 178.383 176.300 -0.077 0.000 1.137 570 R CA 2.279 58.315 56.100 -0.107 0.000 0.951 570 R CB -2.015 28.245 30.300 -0.067 0.000 0.851 570 R HN 0.711 nan 8.270 nan 0.000 0.434 571 S N 0.817 116.455 115.700 -0.103 0.000 2.335 571 S HA -0.044 4.426 4.470 0.001 0.000 0.216 571 S C 1.975 176.576 174.600 0.001 0.000 1.032 571 S CA 1.422 59.609 58.200 -0.021 0.000 1.000 571 S CB -0.097 63.135 63.200 0.052 0.000 0.928 571 S HN 0.435 nan 8.310 nan 0.000 0.434 572 M N 1.590 121.153 119.600 -0.062 0.000 2.748 572 M HA 0.157 4.637 4.480 0.001 0.000 0.241 572 M C 0.527 176.860 176.300 0.054 0.000 1.080 572 M CA 0.329 55.623 55.300 -0.009 0.000 1.068 572 M CB -1.628 30.979 32.600 0.010 0.000 1.536 572 M HN 0.227 nan 8.290 nan 0.000 0.540 573 Q N 1.208 121.020 119.800 0.020 0.000 2.263 573 Q HA 0.361 4.701 4.340 0.001 0.000 0.270 573 Q C 0.886 176.924 176.000 0.063 0.000 1.104 573 Q CA 1.001 56.815 55.803 0.018 0.000 0.909 573 Q CB -0.262 28.465 28.738 -0.019 0.000 1.214 573 Q HN 0.643 nan 8.270 nan 0.000 0.400 574 G N 3.933 112.778 108.800 0.075 0.000 2.149 574 G HA2 -0.305 3.656 3.960 0.001 0.000 0.235 574 G HA3 -0.305 3.656 3.960 0.001 0.000 0.235 574 G C -0.413 174.558 174.900 0.119 0.000 1.018 574 G CA 0.026 45.172 45.100 0.077 0.000 0.728 574 G HN 0.602 nan 8.290 nan 0.000 0.508 575 F N 1.215 121.171 119.950 0.010 0.000 2.396 575 F HA 0.618 5.145 4.527 -0.000 0.000 0.343 575 F C -1.872 173.965 175.800 0.061 0.000 1.104 575 F CA -2.706 55.305 58.000 0.018 0.000 1.161 575 F CB 1.259 40.252 39.000 -0.013 0.000 1.146 575 F HN -0.066 nan 8.300 nan 0.000 0.522 576 P HA -0.042 nan 4.420 nan 0.000 0.257 576 P C -1.315 175.866 177.300 -0.199 0.000 1.269 576 P CA 0.673 63.493 63.100 -0.467 0.000 1.122 576 P CB -0.486 30.864 31.700 -0.583 0.000 1.285 577 F N 3.951 123.873 119.950 -0.046 0.000 2.449 577 F HA 0.319 4.847 4.527 0.001 0.000 0.342 577 F C 0.093 175.981 175.800 0.147 0.000 1.127 577 F CA -1.287 56.775 58.000 0.104 0.000 0.975 577 F CB 0.482 39.621 39.000 0.233 0.000 1.146 577 F HN 0.228 nan 8.300 nan 0.000 0.444 578 Y N 4.611 124.727 120.300 -0.307 0.000 3.152 578 Y HA -0.300 4.250 4.550 0.000 0.000 0.212 578 Y C 0.666 176.493 175.900 -0.123 0.000 1.198 578 Y CA 1.200 59.137 58.100 -0.271 0.000 1.220 578 Y CB -1.594 36.637 38.460 -0.383 0.000 1.326 578 Y HN 0.649 nan 8.280 nan 0.000 0.562 579 D N -0.432 119.981 120.400 0.020 0.000 2.746 579 D HA -0.211 4.430 4.640 0.001 0.000 0.236 579 D C 0.130 176.449 176.300 0.030 0.000 1.129 579 D CA 1.567 55.573 54.000 0.010 0.000 0.691 579 D CB -0.626 40.180 40.800 0.009 0.000 1.077 579 D HN 0.657 nan 8.370 nan 0.000 0.432 580 K N -0.142 120.292 120.400 0.057 0.000 2.587 580 K HA 0.286 4.606 4.320 0.001 0.000 0.256 580 K C -2.925 173.726 176.600 0.085 0.000 0.974 580 K CA -1.455 54.870 56.287 0.065 0.000 0.855 580 K CB 2.011 34.558 32.500 0.078 0.000 1.292 580 K HN -0.308 nan 8.250 nan 0.000 0.444 581 P HA -0.044 nan 4.420 nan 0.000 0.258 581 P C -0.644 176.702 177.300 0.076 0.000 1.187 581 P CA 0.319 63.449 63.100 0.050 0.000 0.767 581 P CB 0.360 32.075 31.700 0.024 0.000 0.770 582 M N 4.988 124.657 119.600 0.115 0.000 2.227 582 M HA 0.097 4.577 4.480 0.001 0.000 0.349 582 M C 0.207 176.530 176.300 0.038 0.000 1.443 582 M CA 0.430 55.790 55.300 0.101 0.000 1.110 582 M CB 0.208 32.890 32.600 0.137 0.000 1.773 582 M HN 0.187 nan 8.290 nan 0.000 0.463 583 R N 6.706 127.197 120.500 -0.015 0.000 2.310 583 R HA 0.600 4.940 4.340 0.001 0.000 0.324 583 R C -1.223 175.004 176.300 -0.120 0.000 0.955 583 R CA -0.461 55.609 56.100 -0.050 0.000 0.830 583 R CB 0.781 31.056 30.300 -0.042 0.000 1.154 583 R HN 0.689 nan 8.270 nan 0.000 0.458 584 I N 1.772 122.273 120.570 -0.115 0.000 2.740 584 I HA 0.438 4.609 4.170 0.001 0.000 0.303 584 I C 0.139 176.148 176.117 -0.179 0.000 1.044 584 I CA -0.940 60.252 61.300 -0.180 0.000 1.064 584 I CB 1.961 39.850 38.000 -0.185 0.000 1.249 584 I HN 0.585 nan 8.210 nan 0.000 0.433 585 Q N 2.289 121.970 119.800 -0.198 0.000 2.832 585 Q HA 0.451 4.792 4.340 0.001 0.000 0.329 585 Q C -1.879 173.980 176.000 -0.234 0.000 0.816 585 Q CA -0.996 54.682 55.803 -0.209 0.000 0.804 585 Q CB 1.489 30.231 28.738 0.007 0.000 1.376 585 Q HN 0.490 nan 8.270 nan 0.000 0.503 586 Y N 0.083 120.418 120.300 0.059 0.000 2.458 586 Y HA 0.728 5.276 4.550 -0.004 0.000 0.322 586 Y C 0.674 176.638 175.900 0.107 0.000 1.259 586 Y CA 0.047 58.190 58.100 0.072 0.000 1.302 586 Y CB 1.250 39.739 38.460 0.049 0.000 1.314 586 Y HN 0.837 nan 8.280 nan 0.000 0.509 587 A N 0.578 123.586 122.820 0.314 0.000 2.450 587 A HA 0.819 5.139 4.320 0.001 0.000 0.281 587 A C 0.097 177.768 177.584 0.146 0.000 1.372 587 A CA 0.009 52.188 52.037 0.237 0.000 0.886 587 A CB -0.169 18.996 19.000 0.275 0.000 1.462 587 A HN 0.768 nan 8.150 nan 0.000 0.514 588 K N -1.193 119.258 120.400 0.085 0.000 2.354 588 K HA 0.760 5.081 4.320 0.001 0.000 0.238 588 K C 0.742 177.360 176.600 0.031 0.000 1.068 588 K CA 0.095 56.409 56.287 0.045 0.000 0.925 588 K CB -0.778 31.732 32.500 0.016 0.000 1.286 588 K HN 2.418 nan 8.250 nan 0.000 0.500 589 T N 0.000 114.562 114.554 0.014 0.000 3.816 589 T HA 0.000 4.350 4.350 0.001 0.000 0.228 589 T CA 0.000 62.103 62.100 0.005 0.000 1.349 589 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 589 T HN 0.000 nan 8.240 nan 0.000 0.658