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 2a07_1_H DATA FIRST_RESID 506 DATA SEQUENCE PFTYATLIRQ AIMESSDRQL TLNEIYSWFT RTFAYFRRNA ATWKNAVRHN DATA SEQUENCE LSLHKCFVRV ENVKGAVWTV DEVEYQKRR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 506 P C 0.000 176.890 177.300 -0.684 0.000 1.155 506 P CA 0.000 62.852 63.100 -0.414 0.000 0.800 506 P CB 0.000 31.567 31.700 -0.223 0.000 0.726 507 F N 1.309 121.204 119.950 -0.092 0.000 2.565 507 F HA 0.640 5.167 4.527 -0.000 0.000 0.313 507 F C 0.261 176.007 175.800 -0.090 0.000 1.091 507 F CA -0.105 57.834 58.000 -0.100 0.000 0.915 507 F CB 2.307 41.206 39.000 -0.168 0.000 1.208 507 F HN 0.139 nan 8.300 nan 0.000 0.453 508 T N -2.469 112.160 114.554 0.124 0.000 2.841 508 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 508 T C 0.141 174.898 174.700 0.096 0.000 1.166 508 T CA -0.536 61.616 62.100 0.088 0.000 1.007 508 T CB 0.980 69.914 68.868 0.110 0.000 1.253 508 T HN 0.469 nan 8.240 nan 0.000 0.511 509 Y N 0.594 121.029 120.300 0.225 0.000 2.274 509 Y HA 0.071 4.621 4.550 -0.000 0.000 0.290 509 Y C 2.970 179.026 175.900 0.260 0.000 1.145 509 Y CA 1.729 60.013 58.100 0.306 0.000 1.203 509 Y CB -0.615 37.982 38.460 0.228 0.000 0.984 509 Y HN 0.873 nan 8.280 nan 0.000 0.533 510 A N -0.191 122.800 122.820 0.286 0.000 1.873 510 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 510 A C 2.373 180.038 177.584 0.136 0.000 1.186 510 A CA 2.272 54.419 52.037 0.183 0.000 0.616 510 A CB -1.364 17.710 19.000 0.123 0.000 0.823 510 A HN 0.496 nan 8.150 nan 0.000 0.442 511 T N -1.486 113.138 114.554 0.117 0.000 2.788 511 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 511 T C 1.849 176.603 174.700 0.089 0.000 1.044 511 T CA 1.476 63.621 62.100 0.075 0.000 1.139 511 T CB -0.555 68.341 68.868 0.047 0.000 0.867 511 T HN 0.277 nan 8.240 nan 0.000 0.454 512 L N 0.095 121.410 121.223 0.153 0.000 2.056 512 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 512 L C 2.837 179.680 176.870 -0.045 0.000 1.078 512 L CA 1.228 56.130 54.840 0.103 0.000 0.749 512 L CB -0.493 41.654 42.059 0.148 0.000 0.901 512 L HN 0.249 nan 8.230 nan 0.000 0.433 513 I N -0.434 120.267 120.570 0.219 0.000 2.286 513 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 513 I C 2.836 178.921 176.117 -0.054 0.000 1.115 513 I CA 1.194 62.603 61.300 0.183 0.000 1.392 513 I CB -0.330 37.809 38.000 0.232 0.000 1.065 513 I HN 0.271 nan 8.210 nan 0.000 0.418 514 R N 0.910 121.389 120.500 -0.036 0.000 2.075 514 R HA -0.217 4.123 4.340 -0.000 0.000 0.232 514 R C 2.342 178.552 176.300 -0.150 0.000 1.126 514 R CA 1.553 57.611 56.100 -0.069 0.000 0.963 514 R CB -0.260 30.025 30.300 -0.025 0.000 0.858 514 R HN 0.366 nan 8.270 nan 0.000 0.435 515 Q N -0.017 119.672 119.800 -0.185 0.000 2.061 515 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 515 Q C 1.932 177.661 176.000 -0.452 0.000 0.984 515 Q CA 2.006 57.682 55.803 -0.213 0.000 0.846 515 Q CB -0.176 28.508 28.738 -0.090 0.000 0.902 515 Q HN 0.491 nan 8.270 nan 0.000 0.421 516 A N 0.892 123.126 122.820 -0.976 0.000 1.841 516 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 516 A C 2.009 179.278 177.584 -0.525 0.000 1.199 516 A CA 1.694 52.928 52.037 -1.339 0.000 0.621 516 A CB -0.914 17.188 19.000 -1.497 0.000 0.835 516 A HN 0.481 nan 8.150 nan 0.000 0.445 517 I N -1.508 118.870 120.570 -0.321 0.000 2.163 517 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 517 I C 2.658 178.705 176.117 -0.116 0.000 1.085 517 I CA 2.020 63.227 61.300 -0.156 0.000 1.347 517 I CB -0.303 37.639 38.000 -0.097 0.000 1.044 517 I HN 0.365 nan 8.210 nan 0.000 0.408 518 M N 0.670 120.198 119.600 -0.119 0.000 2.279 518 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 518 M C 0.773 177.043 176.300 -0.049 0.000 1.062 518 M CA 1.678 56.937 55.300 -0.069 0.000 1.099 518 M CB -0.385 32.180 32.600 -0.058 0.000 1.394 518 M HN 0.089 nan 8.290 nan 0.000 0.426 519 E N 0.564 120.724 120.200 -0.067 0.000 2.490 519 E HA 0.348 4.698 4.350 -0.000 0.000 0.232 519 E C -0.753 175.851 176.600 0.007 0.000 1.091 519 E CA -0.305 56.092 56.400 -0.005 0.000 1.050 519 E CB -0.036 29.693 29.700 0.048 0.000 1.342 519 E HN 0.343 nan 8.360 nan 0.000 0.454 520 S N -0.464 115.236 115.700 -0.000 0.000 2.560 520 S HA 0.197 4.667 4.470 -0.000 0.000 0.283 520 S C -0.602 174.002 174.600 0.007 0.000 1.141 520 S CA -0.972 57.236 58.200 0.014 0.000 0.902 520 S CB 1.643 64.843 63.200 0.000 0.000 1.104 520 S HN 0.079 nan 8.310 nan 0.000 0.454 521 S N 1.191 116.901 115.700 0.015 0.000 2.531 521 S HA 0.467 4.937 4.470 -0.000 0.000 0.279 521 S C -0.078 174.526 174.600 0.006 0.000 1.305 521 S CA 0.617 58.823 58.200 0.010 0.000 1.058 521 S CB -0.571 62.637 63.200 0.014 0.000 0.899 521 S HN 0.856 nan 8.310 nan 0.000 0.493 522 D N 1.811 122.212 120.400 0.002 0.000 2.765 522 D HA -0.150 4.490 4.640 -0.000 0.000 0.189 522 D C 0.184 176.480 176.300 -0.006 0.000 0.939 522 D CA 0.780 54.780 54.000 -0.001 0.000 0.998 522 D CB -1.180 39.620 40.800 0.001 0.000 1.044 522 D HN 0.848 nan 8.370 nan 0.000 0.457 523 R N -0.095 120.399 120.500 -0.009 0.000 3.387 523 R HA -0.258 4.082 4.340 -0.000 0.000 0.254 523 R C -0.233 176.054 176.300 -0.021 0.000 1.006 523 R CA 1.265 57.354 56.100 -0.018 0.000 0.677 523 R CB -1.722 28.568 30.300 -0.017 0.000 1.063 523 R HN 0.507 nan 8.270 nan 0.000 0.453 524 Q N -0.156 119.634 119.800 -0.017 0.000 2.456 524 Q HA 0.772 5.112 4.340 -0.000 0.000 0.283 524 Q C -0.848 175.144 176.000 -0.015 0.000 1.084 524 Q CA -0.990 54.802 55.803 -0.017 0.000 0.801 524 Q CB 2.632 31.363 28.738 -0.012 0.000 1.434 524 Q HN 0.109 nan 8.270 nan 0.000 0.419 525 L N 0.798 122.011 121.223 -0.017 0.000 2.549 525 L HA 0.406 4.746 4.340 -0.000 0.000 0.259 525 L C -0.202 176.655 176.870 -0.022 0.000 0.934 525 L CA -0.873 53.961 54.840 -0.009 0.000 0.865 525 L CB 2.443 44.498 42.059 -0.006 0.000 1.352 525 L HN 0.801 nan 8.230 nan 0.000 0.410 526 T N -1.351 113.189 114.554 -0.023 0.000 2.788 526 T HA 0.222 4.571 4.350 -0.000 0.000 0.287 526 T C 0.912 175.555 174.700 -0.095 0.000 1.007 526 T CA -0.570 61.499 62.100 -0.051 0.000 1.005 526 T CB 1.265 70.108 68.868 -0.042 0.000 1.012 526 T HN 0.494 nan 8.240 nan 0.000 0.530 527 L N 1.185 122.307 121.223 -0.168 0.000 2.079 527 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 527 L C 2.256 178.842 176.870 -0.473 0.000 1.081 527 L CA 1.966 56.601 54.840 -0.341 0.000 0.752 527 L CB -1.418 40.397 42.059 -0.407 0.000 0.896 527 L HN 0.869 nan 8.230 nan 0.000 0.433 528 N N -0.436 118.104 118.700 -0.266 0.000 2.188 528 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 528 N C 1.756 177.291 175.510 0.042 0.000 1.018 528 N CA 1.503 54.483 53.050 -0.117 0.000 0.858 528 N CB -0.025 38.451 38.487 -0.018 0.000 0.989 528 N HN 0.517 nan 8.380 nan 0.000 0.426 529 E N -0.300 119.922 120.200 0.036 0.000 2.106 529 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 529 E C 1.843 178.568 176.600 0.208 0.000 0.984 529 E CA 0.781 57.250 56.400 0.115 0.000 0.806 529 E CB 0.004 29.749 29.700 0.075 0.000 0.750 529 E HN 0.473 nan 8.360 nan 0.000 0.458 530 I N 0.276 120.941 120.570 0.159 0.000 2.252 530 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 530 I C 2.055 178.497 176.117 0.542 0.000 1.102 530 I CA 1.162 62.644 61.300 0.305 0.000 1.385 530 I CB -0.299 37.792 38.000 0.152 0.000 1.064 530 I HN 0.199 nan 8.210 nan 0.000 0.414 531 Y N 0.595 121.020 120.300 0.207 0.000 2.165 531 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 531 Y C 2.990 179.048 175.900 0.264 0.000 1.155 531 Y CA 0.906 59.114 58.100 0.179 0.000 1.164 531 Y CB -0.193 38.312 38.460 0.074 0.000 0.978 531 Y HN 0.175 nan 8.280 nan 0.000 0.513 532 S N -0.556 115.388 115.700 0.406 0.000 2.368 532 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 532 S C 1.431 176.232 174.600 0.335 0.000 1.030 532 S CA 1.471 59.851 58.200 0.299 0.000 0.999 532 S CB -0.695 62.642 63.200 0.228 0.000 0.844 532 S HN 0.619 nan 8.310 nan 0.000 0.459 533 W N 1.213 122.658 121.300 0.241 0.000 2.358 533 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 533 W C 1.644 178.299 176.519 0.227 0.000 1.208 533 W CA 1.195 58.657 57.345 0.196 0.000 1.274 533 W CB -0.510 29.058 29.460 0.180 0.000 1.138 533 W HN 0.237 nan 8.180 nan 0.000 0.515 534 F N 0.099 120.361 119.950 0.520 0.000 2.171 534 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 534 F C 2.537 178.486 175.800 0.247 0.000 1.090 534 F CA 2.022 60.278 58.000 0.426 0.000 1.293 534 F CB -0.967 38.277 39.000 0.407 0.000 1.013 534 F HN -0.291 nan 8.300 nan 0.000 0.486 535 T N -0.296 114.456 114.554 0.329 0.000 2.684 535 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 535 T C 2.071 176.848 174.700 0.127 0.000 1.036 535 T CA 1.363 63.575 62.100 0.187 0.000 1.148 535 T CB -0.272 68.675 68.868 0.132 0.000 0.863 535 T HN 0.185 nan 8.240 nan 0.000 0.436 536 R N 0.338 120.858 120.500 0.033 0.000 2.083 536 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 536 R C 2.790 179.011 176.300 -0.131 0.000 1.137 536 R CA 1.725 57.781 56.100 -0.073 0.000 0.951 536 R CB -0.697 29.497 30.300 -0.178 0.000 0.851 536 R HN 0.345 nan 8.270 nan 0.000 0.434 537 T N 0.623 115.013 114.554 -0.274 0.000 2.674 537 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 537 T C 1.483 176.204 174.700 0.035 0.000 1.039 537 T CA 1.366 63.278 62.100 -0.314 0.000 1.150 537 T CB -0.285 68.167 68.868 -0.693 0.000 0.864 537 T HN 0.087 nan 8.240 nan 0.000 0.427 538 F N 1.550 121.520 119.950 0.033 0.000 2.234 538 F HA 0.112 4.639 4.527 -0.000 0.000 0.299 538 F C 2.543 178.413 175.800 0.116 0.000 1.087 538 F CA 0.411 58.492 58.000 0.135 0.000 1.340 538 F CB -0.804 38.267 39.000 0.118 0.000 1.031 538 F HN 0.127 nan 8.300 nan 0.000 0.500 539 A N -0.724 122.225 122.820 0.214 0.000 1.902 539 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 539 A C 2.081 179.687 177.584 0.036 0.000 1.181 539 A CA 1.565 53.667 52.037 0.108 0.000 0.623 539 A CB -1.491 17.549 19.000 0.068 0.000 0.818 539 A HN 0.474 nan 8.150 nan 0.000 0.443 540 Y N -0.337 119.872 120.300 -0.150 0.000 2.081 540 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 540 Y C 1.933 177.608 175.900 -0.375 0.000 1.163 540 Y CA 2.288 60.196 58.100 -0.321 0.000 1.135 540 Y CB -0.547 37.590 38.460 -0.539 0.000 0.970 540 Y HN 0.286 nan 8.280 nan 0.000 0.498 541 F N -0.145 119.754 119.950 -0.086 0.000 2.293 541 F HA -0.086 4.441 4.527 0.000 0.000 0.300 541 F C 2.710 178.429 175.800 -0.135 0.000 1.086 541 F CA 1.569 59.465 58.000 -0.174 0.000 1.375 541 F CB -0.450 38.430 39.000 -0.200 0.000 1.045 541 F HN -0.041 nan 8.300 nan 0.000 0.516 542 R N 0.670 121.206 120.500 0.060 0.000 2.062 542 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 542 R C 2.398 178.684 176.300 -0.023 0.000 1.128 542 R CA 1.138 57.267 56.100 0.048 0.000 0.960 542 R CB -0.167 30.177 30.300 0.074 0.000 0.855 542 R HN 0.131 nan 8.270 nan 0.000 0.432 543 R N 0.156 120.603 120.500 -0.088 0.000 2.091 543 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 543 R C 0.902 177.111 176.300 -0.152 0.000 1.136 543 R CA 2.014 58.041 56.100 -0.122 0.000 0.959 543 R CB -0.264 29.937 30.300 -0.165 0.000 0.856 543 R HN 0.433 nan 8.270 nan 0.000 0.437 544 N N -0.365 118.191 118.700 -0.239 0.000 2.238 544 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 544 N C 0.760 176.279 175.510 0.015 0.000 1.133 544 N CA 0.090 53.025 53.050 -0.191 0.000 0.854 544 N CB 0.953 39.186 38.487 -0.423 0.000 1.041 544 N HN 0.124 nan 8.380 nan 0.000 0.510 545 A N 0.639 123.492 122.820 0.056 0.000 2.024 545 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 545 A C 2.044 179.709 177.584 0.136 0.000 1.164 545 A CA 1.735 53.886 52.037 0.190 0.000 0.643 545 A CB -0.243 18.828 19.000 0.119 0.000 0.806 545 A HN 0.370 nan 8.150 nan 0.000 0.451 546 A N -1.386 121.430 122.820 -0.007 0.000 2.431 546 A HA 0.317 4.637 4.320 -0.000 0.000 0.239 546 A C 1.712 179.174 177.584 -0.202 0.000 1.230 546 A CA 1.185 53.149 52.037 -0.122 0.000 0.928 546 A CB -0.233 18.715 19.000 -0.086 0.000 1.006 546 A HN 0.611 nan 8.150 nan 0.000 0.520 547 T N -4.212 110.254 114.554 -0.147 0.000 2.985 547 T HA -0.026 4.324 4.350 -0.000 0.000 0.254 547 T C 1.709 176.348 174.700 -0.102 0.000 1.021 547 T CA 0.400 62.415 62.100 -0.142 0.000 0.957 547 T CB -0.666 68.148 68.868 -0.090 0.000 1.047 547 T HN 0.711 nan 8.240 nan 0.000 0.511 548 W N 2.378 123.633 121.300 -0.074 0.000 2.331 548 W HA -0.014 4.646 4.660 -0.000 0.000 0.291 548 W C 1.405 177.899 176.519 -0.042 0.000 1.214 548 W CA 0.591 57.902 57.345 -0.056 0.000 1.228 548 W CB -0.596 28.841 29.460 -0.037 0.000 1.135 548 W HN 0.229 nan 8.180 nan 0.000 0.537 549 K N 0.692 120.828 120.400 -0.439 0.000 2.002 549 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 549 K C 1.956 178.491 176.600 -0.108 0.000 1.048 549 K CA 1.763 57.841 56.287 -0.348 0.000 0.930 549 K CB -0.323 31.801 32.500 -0.627 0.000 0.714 549 K HN 0.041 nan 8.250 nan 0.000 0.438 550 N N 0.481 119.102 118.700 -0.132 0.000 2.244 550 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 550 N C 1.636 177.150 175.510 0.006 0.000 1.016 550 N CA 1.035 54.047 53.050 -0.063 0.000 0.866 550 N CB -0.070 38.364 38.487 -0.089 0.000 0.980 550 N HN 0.173 nan 8.380 nan 0.000 0.430 551 A N 0.756 123.593 122.820 0.028 0.000 1.933 551 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 551 A C 2.516 180.169 177.584 0.116 0.000 1.175 551 A CA 1.097 53.188 52.037 0.089 0.000 0.628 551 A CB -0.672 18.385 19.000 0.095 0.000 0.814 551 A HN 0.089 nan 8.150 nan 0.000 0.444 552 V N 0.107 120.078 119.914 0.095 0.000 2.307 552 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 552 V C 2.658 178.700 176.094 -0.087 0.000 1.045 552 V CA 2.164 64.471 62.300 0.012 0.000 1.024 552 V CB -0.774 31.087 31.823 0.062 0.000 0.651 552 V HN 0.520 nan 8.190 nan 0.000 0.449 553 R N -0.780 119.691 120.500 -0.049 0.000 2.081 553 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 553 R C 2.318 178.599 176.300 -0.031 0.000 1.131 553 R CA 1.959 58.012 56.100 -0.078 0.000 0.960 553 R CB -0.589 29.699 30.300 -0.019 0.000 0.856 553 R HN 0.633 nan 8.270 nan 0.000 0.436 554 H N 1.116 120.154 119.070 -0.055 0.000 2.321 554 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 554 H C 1.832 177.142 175.328 -0.030 0.000 1.087 554 H CA 1.750 57.778 56.048 -0.034 0.000 1.319 554 H CB -0.182 29.568 29.762 -0.020 0.000 1.379 554 H HN 0.140 nan 8.280 nan 0.000 0.501 555 N N -0.042 118.646 118.700 -0.020 0.000 2.166 555 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 555 N C 2.054 177.618 175.510 0.091 0.000 1.019 555 N CA 1.292 54.381 53.050 0.066 0.000 0.856 555 N CB -0.044 38.592 38.487 0.248 0.000 0.993 555 N HN 0.357 nan 8.380 nan 0.000 0.426 556 L N 0.865 121.998 121.223 -0.150 0.000 2.017 556 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 556 L C 2.514 179.373 176.870 -0.019 0.000 1.073 556 L CA 1.355 56.004 54.840 -0.318 0.000 0.745 556 L CB -0.488 40.940 42.059 -1.052 0.000 0.894 556 L HN 0.244 nan 8.230 nan 0.000 0.432 557 S N -0.833 114.845 115.700 -0.037 0.000 2.496 557 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 557 S C 1.740 176.320 174.600 -0.033 0.000 0.996 557 S CA 0.288 58.528 58.200 0.066 0.000 0.927 557 S CB -0.187 63.048 63.200 0.059 0.000 0.774 557 S HN 0.277 nan 8.310 nan 0.000 0.524 558 L N 1.990 123.089 121.223 -0.206 0.000 2.102 558 L HA 0.246 4.586 4.340 -0.000 0.000 0.202 558 L C 0.410 177.117 176.870 -0.271 0.000 1.076 558 L CA 1.255 55.881 54.840 -0.356 0.000 0.761 558 L CB -0.504 41.120 42.059 -0.725 0.000 0.921 558 L HN 0.290 nan 8.230 nan 0.000 0.444 559 H N 0.907 120.009 119.070 0.054 0.000 2.668 559 H HA 0.174 4.729 4.556 -0.000 0.000 0.303 559 H C 0.694 176.042 175.328 0.033 0.000 1.074 559 H CA -0.109 55.952 56.048 0.023 0.000 1.406 559 H CB 1.005 30.757 29.762 -0.018 0.000 1.442 559 H HN 0.238 nan 8.280 nan 0.000 0.482 560 K N 1.685 122.148 120.400 0.105 0.000 2.280 560 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 560 K C 1.892 178.520 176.600 0.047 0.000 1.047 560 K CA 1.348 57.683 56.287 0.080 0.000 0.942 560 K CB -0.003 32.524 32.500 0.045 0.000 0.739 560 K HN 0.617 nan 8.250 nan 0.000 0.457 561 C N 0.010 119.264 119.300 -0.076 0.000 2.437 561 C HA 0.041 4.501 4.460 -0.000 0.000 0.283 561 C C 0.820 175.718 174.990 -0.153 0.000 1.424 561 C CA -0.612 58.302 59.018 -0.173 0.000 1.782 561 C CB -1.489 26.068 27.740 -0.305 0.000 1.833 561 C HN 0.073 nan 8.230 nan 0.000 0.532 562 F N 1.536 121.621 119.950 0.225 0.000 2.332 562 F HA 0.557 5.084 4.527 -0.000 0.000 0.368 562 F C -0.031 175.995 175.800 0.378 0.000 1.110 562 F CA -0.780 57.391 58.000 0.285 0.000 1.087 562 F CB 1.073 40.218 39.000 0.241 0.000 1.235 562 F HN -0.160 nan 8.300 nan 0.000 0.470 563 V N 4.193 124.379 119.914 0.455 0.000 2.435 563 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 563 V C 0.051 176.163 176.094 0.030 0.000 1.030 563 V CA -0.990 61.448 62.300 0.231 0.000 0.881 563 V CB 1.715 33.605 31.823 0.111 0.000 0.983 563 V HN 0.649 nan 8.190 nan 0.000 0.445 564 R N 3.654 123.941 120.500 -0.355 0.000 2.210 564 R HA 0.506 4.846 4.340 -0.000 0.000 0.338 564 R C -1.262 174.785 176.300 -0.421 0.000 1.062 564 R CA -0.264 55.316 56.100 -0.865 0.000 0.902 564 R CB 0.922 30.422 30.300 -1.334 0.000 1.050 564 R HN 0.575 nan 8.270 nan 0.000 0.461 565 V N 5.337 125.058 119.914 -0.322 0.000 2.328 565 V HA 0.179 4.299 4.120 -0.000 0.000 0.278 565 V C -0.235 175.755 176.094 -0.173 0.000 1.021 565 V CA -0.613 61.580 62.300 -0.179 0.000 0.838 565 V CB 1.349 33.115 31.823 -0.096 0.000 0.999 565 V HN 0.786 nan 8.190 nan 0.000 0.447 566 E N 5.097 125.211 120.200 -0.144 0.000 2.089 566 E HA 0.263 4.613 4.350 -0.000 0.000 0.284 566 E C 0.038 176.597 176.600 -0.070 0.000 1.023 566 E CA -0.189 56.145 56.400 -0.111 0.000 0.819 566 E CB 0.844 30.484 29.700 -0.100 0.000 1.076 566 E HN 0.909 nan 8.360 nan 0.000 0.396 567 N N 0.961 119.628 118.700 -0.056 0.000 2.786 567 N HA 0.234 4.974 4.740 -0.000 0.000 0.315 567 N C 1.376 176.870 175.510 -0.027 0.000 1.359 567 N CA -0.559 52.469 53.050 -0.036 0.000 0.846 567 N CB 0.259 38.729 38.487 -0.029 0.000 1.117 567 N HN 0.140 nan 8.380 nan 0.000 0.541 568 V N -1.386 118.517 119.914 -0.019 0.000 2.254 568 V HA -0.209 3.911 4.120 -0.000 0.000 0.242 568 V C 0.497 176.583 176.094 -0.013 0.000 1.024 568 V CA 1.114 63.406 62.300 -0.014 0.000 1.009 568 V CB -1.129 30.689 31.823 -0.009 0.000 0.653 568 V HN 0.519 nan 8.190 nan 0.000 0.474 569 K N 1.193 121.588 120.400 -0.009 0.000 2.240 569 K HA 0.563 4.883 4.320 -0.000 0.000 0.271 569 K C 0.229 176.826 176.600 -0.006 0.000 1.018 569 K CA 0.369 56.652 56.287 -0.006 0.000 0.874 569 K CB 0.957 33.456 32.500 -0.001 0.000 1.098 569 K HN 1.132 nan 8.250 nan 0.000 0.458 570 G N 1.656 110.451 108.800 -0.007 0.000 2.828 570 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.463 570 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.463 570 G C -1.057 173.827 174.900 -0.027 0.000 1.394 570 G CA -0.508 44.588 45.100 -0.006 0.000 0.862 570 G HN 0.770 nan 8.290 nan 0.000 0.540 571 A N -1.035 121.763 122.820 -0.036 0.000 2.380 571 A HA 1.063 5.383 4.320 -0.000 0.000 0.315 571 A C 0.325 177.850 177.584 -0.098 0.000 1.101 571 A CA 0.246 52.223 52.037 -0.101 0.000 0.771 571 A CB 1.878 20.783 19.000 -0.160 0.000 1.287 571 A HN 2.463 nan 8.150 nan 0.000 0.436 572 V N -2.629 117.191 119.914 -0.156 0.000 3.046 572 V HA 0.881 5.000 4.120 -0.000 0.000 0.316 572 V C -1.211 174.757 176.094 -0.211 0.000 1.104 572 V CA -1.190 61.063 62.300 -0.077 0.000 1.006 572 V CB 1.452 33.270 31.823 -0.007 0.000 1.058 572 V HN 0.883 nan 8.190 nan 0.000 0.440 573 W N 0.830 122.141 121.300 0.019 0.000 2.606 573 W HA 0.784 5.444 4.660 -0.000 0.000 0.332 573 W C 0.277 176.823 176.519 0.045 0.000 1.052 573 W CA 0.070 57.436 57.345 0.034 0.000 1.223 573 W CB 2.178 31.643 29.460 0.008 0.000 1.383 573 W HN 1.006 nan 8.180 nan 0.000 0.524 574 T N -1.446 113.289 114.554 0.303 0.000 2.887 574 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 574 T C -1.253 173.624 174.700 0.295 0.000 1.087 574 T CA -0.913 61.318 62.100 0.218 0.000 1.009 574 T CB 1.417 70.356 68.868 0.117 0.000 1.203 574 T HN 0.124 nan 8.240 nan 0.000 0.518 575 V N 1.751 121.789 119.914 0.208 0.000 2.459 575 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 575 V C -0.373 175.778 176.094 0.094 0.000 1.029 575 V CA -0.728 61.688 62.300 0.193 0.000 0.874 575 V CB 1.572 33.460 31.823 0.108 0.000 0.985 575 V HN 1.040 nan 8.190 nan 0.000 0.438 576 D N 3.376 123.820 120.400 0.073 0.000 2.479 576 D HA 0.119 4.759 4.640 -0.000 0.000 0.218 576 D C 0.956 177.284 176.300 0.047 0.000 1.131 576 D CA -0.237 53.793 54.000 0.050 0.000 0.916 576 D CB 1.505 42.331 40.800 0.044 0.000 1.022 576 D HN 0.653 nan 8.370 nan 0.000 0.515 577 E N 2.459 122.682 120.200 0.039 0.000 2.118 577 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 577 E C 1.632 178.281 176.600 0.082 0.000 0.992 577 E CA 1.081 57.514 56.400 0.054 0.000 0.804 577 E CB 0.031 29.745 29.700 0.023 0.000 0.741 577 E HN 0.364 nan 8.360 nan 0.000 0.458 578 V N 0.349 120.292 119.914 0.049 0.000 2.307 578 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 578 V C 2.382 178.494 176.094 0.029 0.000 1.045 578 V CA 2.131 64.452 62.300 0.035 0.000 1.024 578 V CB -0.636 31.199 31.823 0.021 0.000 0.651 578 V HN 0.309 nan 8.190 nan 0.000 0.449 579 E N -0.326 119.889 120.200 0.025 0.000 2.058 579 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 579 E C 2.090 178.678 176.600 -0.020 0.000 0.997 579 E CA 1.894 58.293 56.400 -0.001 0.000 0.801 579 E CB -0.536 29.162 29.700 -0.003 0.000 0.746 579 E HN 0.644 nan 8.360 nan 0.000 0.450 580 Y N 0.885 121.112 120.300 -0.122 0.000 2.081 580 Y HA -0.247 4.303 4.550 -0.000 0.000 0.280 580 Y C 2.010 177.847 175.900 -0.106 0.000 1.163 580 Y CA 2.132 60.135 58.100 -0.161 0.000 1.135 580 Y CB -0.118 38.247 38.460 -0.158 0.000 0.970 580 Y HN 0.097 nan 8.280 nan 0.000 0.498 581 Q N 0.622 120.455 119.800 0.055 0.000 2.561 581 Q HA -0.167 4.173 4.340 -0.000 0.000 0.217 581 Q C 1.864 177.808 176.000 -0.093 0.000 0.980 581 Q CA 1.191 56.985 55.803 -0.015 0.000 0.927 581 Q CB -0.213 28.562 28.738 0.062 0.000 0.980 581 Q HN 0.574 nan 8.270 nan 0.000 0.525 582 K N 1.072 121.405 120.400 -0.111 0.000 2.314 582 K HA -0.054 4.266 4.320 -0.000 0.000 0.198 582 K C 1.997 178.520 176.600 -0.129 0.000 1.045 582 K CA 0.232 56.463 56.287 -0.094 0.000 0.988 582 K CB 0.220 32.681 32.500 -0.065 0.000 0.783 582 K HN 0.129 nan 8.250 nan 0.000 0.484 583 R N 0.789 121.159 120.500 -0.216 0.000 2.073 583 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 583 R C 0.760 176.956 176.300 -0.174 0.000 1.134 583 R CA 0.520 56.488 56.100 -0.220 0.000 0.952 583 R CB -0.542 29.546 30.300 -0.355 0.000 0.850 583 R HN -0.005 nan 8.270 nan 0.000 0.433 584 R N 0.000 120.383 120.500 -0.195 0.000 2.786 584 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 584 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 584 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535