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 2c9x_1_B DATA FIRST_RESID 501 DATA SEQUENCE APLTYELPDE TAQLKPAPQP GFEAAQNNCA ACHSVDYINT QPPGKGQAFW DATA SEQUENCE DAEVQKMIKV YHAPVDEADA KAIADYLAKT Y 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.591 177.584 0.012 0.000 1.274 501 A CA 0.000 52.043 52.037 0.010 0.000 0.836 501 A CB 0.000 19.006 19.000 0.011 0.000 0.831 502 P HA 0.633 nan 4.420 nan 0.000 0.274 502 P C -0.694 176.620 177.300 0.023 0.000 1.256 502 P CA -0.358 62.752 63.100 0.017 0.000 0.795 502 P CB 0.321 32.031 31.700 0.017 0.000 1.038 503 L N 0.305 121.544 121.223 0.027 0.000 2.379 503 L HA 0.504 4.844 4.340 0.000 0.000 0.269 503 L C 0.925 177.828 176.870 0.054 0.000 1.084 503 L CA -0.373 54.491 54.840 0.040 0.000 0.802 503 L CB 1.451 43.534 42.059 0.040 0.000 1.175 503 L HN 0.691 nan 8.230 nan 0.000 0.448 504 T N -1.725 112.873 114.554 0.073 0.000 2.883 504 T HA 0.515 4.865 4.350 0.000 0.000 0.296 504 T C -1.352 173.448 174.700 0.167 0.000 1.117 504 T CA -0.732 61.425 62.100 0.095 0.000 1.006 504 T CB 1.858 70.761 68.868 0.058 0.000 1.191 504 T HN 0.365 nan 8.240 nan 0.000 0.508 505 Y N 0.334 120.638 120.300 0.006 0.000 2.406 505 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 505 Y C -0.752 175.152 175.900 0.008 0.000 0.975 505 Y CA -0.935 57.170 58.100 0.007 0.000 1.056 505 Y CB 2.187 40.652 38.460 0.007 0.000 1.210 505 Y HN 0.898 nan 8.280 nan 0.000 0.448 506 E N 5.406 125.379 120.200 -0.378 0.000 2.081 506 E HA 0.411 4.761 4.350 0.000 0.000 0.276 506 E C -1.595 174.822 176.600 -0.304 0.000 0.950 506 E CA -0.223 56.027 56.400 -0.251 0.000 0.776 506 E CB 0.482 30.067 29.700 -0.193 0.000 1.094 506 E HN 0.684 nan 8.360 nan 0.000 0.402 507 L N 6.015 127.171 121.223 -0.112 0.000 2.350 507 L HA 0.476 4.816 4.340 0.000 0.000 0.275 507 L C -1.562 175.281 176.870 -0.045 0.000 1.099 507 L CA -2.004 52.806 54.840 -0.049 0.000 0.808 507 L CB 0.495 42.581 42.059 0.044 0.000 1.149 507 L HN 0.550 nan 8.230 nan 0.000 0.442 508 P HA 0.117 nan 4.420 nan 0.000 0.274 508 P C -1.033 176.268 177.300 0.000 0.000 1.237 508 P CA -0.574 62.514 63.100 -0.020 0.000 0.793 508 P CB 0.472 32.165 31.700 -0.012 0.000 0.977 509 D N 0.552 120.953 120.400 0.001 0.000 2.472 509 D HA -0.010 4.631 4.640 0.000 0.000 0.237 509 D C 0.424 176.738 176.300 0.022 0.000 1.141 509 D CA 0.490 54.497 54.000 0.011 0.000 0.875 509 D CB 0.359 41.164 40.800 0.009 0.000 1.192 509 D HN 0.388 nan 8.370 nan 0.000 0.450 510 E N -0.015 120.203 120.200 0.029 0.000 2.289 510 E HA 0.159 4.509 4.350 0.000 0.000 0.278 510 E C 0.364 176.988 176.600 0.040 0.000 1.032 510 E CA -0.139 56.285 56.400 0.040 0.000 0.854 510 E CB 0.551 30.280 29.700 0.048 0.000 1.046 510 E HN 0.511 nan 8.360 nan 0.000 0.409 511 T N 0.347 114.929 114.554 0.046 0.000 3.016 511 T HA 0.344 4.694 4.350 0.000 0.000 0.271 511 T C 0.481 175.219 174.700 0.063 0.000 0.968 511 T CA 0.007 62.136 62.100 0.048 0.000 0.891 511 T CB 0.512 69.404 68.868 0.039 0.000 1.149 511 T HN 0.399 nan 8.240 nan 0.000 0.524 512 A N 1.637 124.502 122.820 0.074 0.000 2.520 512 A HA 0.551 4.871 4.320 0.000 0.000 0.245 512 A C -0.001 177.650 177.584 0.111 0.000 1.072 512 A CA 0.020 52.114 52.037 0.095 0.000 0.761 512 A CB 0.030 19.095 19.000 0.108 0.000 1.004 512 A HN 0.641 nan 8.150 nan 0.000 0.499 513 Q N 1.187 121.066 119.800 0.131 0.000 2.397 513 Q HA 0.568 4.909 4.340 0.000 0.000 0.275 513 Q C -0.979 175.159 176.000 0.230 0.000 1.090 513 Q CA -0.724 55.175 55.803 0.160 0.000 0.809 513 Q CB 2.163 30.988 28.738 0.144 0.000 1.362 513 Q HN 0.746 nan 8.270 nan 0.000 0.431 514 L N 1.440 122.845 121.223 0.304 0.000 2.467 514 L HA 0.194 4.534 4.340 0.000 0.000 0.270 514 L C 0.199 177.335 176.870 0.443 0.000 1.205 514 L CA -0.104 55.018 54.840 0.469 0.000 0.828 514 L CB 0.205 42.610 42.059 0.576 0.000 1.101 514 L HN 0.346 nan 8.230 nan 0.000 0.479 515 K N 2.933 123.549 120.400 0.360 0.000 2.378 515 K HA 0.188 4.508 4.320 0.000 0.000 0.288 515 K C -2.239 174.233 176.600 -0.213 0.000 1.057 515 K CA -1.575 54.722 56.287 0.018 0.000 0.971 515 K CB 0.337 32.676 32.500 -0.267 0.000 0.975 515 K HN 0.227 nan 8.250 nan 0.000 0.475 516 P HA 0.008 nan 4.420 nan 0.000 0.269 516 P C -1.167 175.667 177.300 -0.775 0.000 1.209 516 P CA 0.018 62.321 63.100 -1.329 0.000 0.776 516 P CB 0.936 32.242 31.700 -0.657 0.000 0.876 517 A N 3.520 125.856 122.820 -0.808 0.000 2.612 517 A HA 0.578 4.898 4.320 0.000 0.000 0.293 517 A C -2.265 175.249 177.584 -0.117 0.000 1.075 517 A CA -0.900 50.998 52.037 -0.232 0.000 0.680 517 A CB 0.781 19.816 19.000 0.059 0.000 1.279 517 A HN 0.335 nan 8.150 nan 0.000 0.411 518 P HA 0.009 nan 4.420 nan 0.000 0.229 518 P C 0.146 177.476 177.300 0.050 0.000 1.160 518 P CA 0.699 63.806 63.100 0.012 0.000 0.777 518 P CB 0.185 31.887 31.700 0.002 0.000 0.814 519 Q N 1.399 121.247 119.800 0.080 0.000 2.361 519 Q HA 0.057 4.397 4.340 0.000 0.000 0.276 519 Q C -1.193 174.855 176.000 0.079 0.000 1.022 519 Q CA -0.989 54.873 55.803 0.099 0.000 0.898 519 Q CB -0.192 28.647 28.738 0.169 0.000 1.246 519 Q HN 0.148 nan 8.270 nan 0.000 0.410 520 P HA -0.129 nan 4.420 nan 0.000 0.220 520 P C 0.795 178.080 177.300 -0.025 0.000 1.148 520 P CA 1.309 64.419 63.100 0.017 0.000 0.803 520 P CB 0.206 31.916 31.700 0.016 0.000 0.782 521 G N -0.359 108.443 108.800 0.003 0.000 2.470 521 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 521 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 521 G C 1.286 175.979 174.900 -0.344 0.000 1.121 521 G CA 0.133 45.215 45.100 -0.030 0.000 0.766 521 G HN 0.161 nan 8.290 nan 0.000 0.553 522 F N 2.019 121.508 119.950 -0.768 0.000 2.043 522 F HA -0.111 4.416 4.527 0.000 0.000 0.297 522 F C 2.486 177.987 175.800 -0.499 0.000 1.121 522 F CA 2.120 59.454 58.000 -1.110 0.000 1.199 522 F CB -0.471 38.133 39.000 -0.659 0.000 0.968 522 F HN 0.215 nan 8.300 nan 0.000 0.478 523 E N 0.463 120.351 120.200 -0.520 0.000 2.110 523 E HA -0.113 4.237 4.350 0.000 0.000 0.193 523 E C 2.325 178.726 176.600 -0.331 0.000 0.988 523 E CA 1.380 57.483 56.400 -0.495 0.000 0.804 523 E CB -0.697 28.849 29.700 -0.257 0.000 0.745 523 E HN 0.493 nan 8.360 nan 0.000 0.458 524 A N 0.927 123.612 122.820 -0.226 0.000 1.902 524 A HA -0.112 4.208 4.320 0.000 0.000 0.217 524 A C 2.357 179.859 177.584 -0.136 0.000 1.181 524 A CA 1.848 53.802 52.037 -0.138 0.000 0.623 524 A CB -0.822 18.134 19.000 -0.073 0.000 0.818 524 A HN 0.298 nan 8.150 nan 0.000 0.443 525 A N -0.852 121.866 122.820 -0.170 0.000 1.898 525 A HA -0.202 4.119 4.320 0.000 0.000 0.216 525 A C 2.114 179.620 177.584 -0.129 0.000 1.181 525 A CA 1.589 53.576 52.037 -0.083 0.000 0.620 525 A CB -0.607 18.408 19.000 0.026 0.000 0.819 525 A HN 0.629 nan 8.150 nan 0.000 0.442 526 Q N -0.428 119.204 119.800 -0.279 0.000 2.135 526 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 526 Q C 1.331 177.230 176.000 -0.168 0.000 0.981 526 Q CA 1.519 57.165 55.803 -0.262 0.000 0.856 526 Q CB -0.180 28.288 28.738 -0.450 0.000 0.902 526 Q HN 0.628 nan 8.270 nan 0.000 0.425 527 N N -0.242 118.361 118.700 -0.162 0.000 2.424 527 N HA -0.016 4.725 4.740 0.000 0.000 0.178 527 N C 0.400 175.860 175.510 -0.083 0.000 1.060 527 N CA 0.716 53.698 53.050 -0.113 0.000 0.901 527 N CB 0.245 38.667 38.487 -0.108 0.000 0.979 527 N HN 0.271 nan 8.380 nan 0.000 0.451 528 N N -1.398 117.255 118.700 -0.078 0.000 2.297 528 N HA 0.142 4.882 4.740 0.000 0.000 0.208 528 N C 0.505 175.974 175.510 -0.068 0.000 1.176 528 N CA 0.006 53.021 53.050 -0.058 0.000 0.882 528 N CB 0.631 39.096 38.487 -0.037 0.000 1.134 528 N HN 0.037 nan 8.380 nan 0.000 0.489 529 C N -0.173 119.086 119.300 -0.068 0.000 3.038 529 C HA 0.514 4.974 4.460 0.000 0.000 0.279 529 C C 1.785 176.680 174.990 -0.158 0.000 1.276 529 C CA -0.371 58.600 59.018 -0.078 0.000 1.697 529 C CB -0.778 26.974 27.740 0.021 0.000 2.032 529 C HN 0.462 nan 8.230 nan 0.000 0.636 530 A N 0.029 122.769 122.820 -0.133 0.000 2.431 530 A HA 0.596 4.916 4.320 0.000 0.000 0.239 530 A C 1.982 179.477 177.584 -0.147 0.000 1.230 530 A CA 0.864 52.828 52.037 -0.122 0.000 0.928 530 A CB -0.223 18.753 19.000 -0.040 0.000 1.006 530 A HN 0.391 nan 8.150 nan 0.000 0.520 531 A N -0.999 121.721 122.820 -0.166 0.000 1.969 531 A HA -0.096 4.224 4.320 0.000 0.000 0.218 531 A C 1.933 179.433 177.584 -0.140 0.000 1.169 531 A CA 1.926 53.888 52.037 -0.124 0.000 0.635 531 A CB -0.708 18.234 19.000 -0.097 0.000 0.810 531 A HN 0.562 nan 8.150 nan 0.000 0.445 532 C N -1.938 117.213 119.300 -0.248 0.000 2.820 532 C HA 0.394 4.854 4.460 0.000 0.000 0.323 532 C C 0.678 175.580 174.990 -0.147 0.000 1.279 532 C CA 0.533 59.430 59.018 -0.202 0.000 1.790 532 C CB -0.848 26.762 27.740 -0.217 0.000 2.328 532 C HN 0.854 nan 8.230 nan 0.000 0.579 533 H N -1.186 117.829 119.070 -0.092 0.000 3.008 533 H HA 0.560 5.116 4.556 0.000 0.000 0.354 533 H C -0.358 175.004 175.328 0.056 0.000 1.252 533 H CA -0.462 55.555 56.048 -0.052 0.000 1.117 533 H CB 0.077 29.636 29.762 -0.338 0.000 1.857 533 H HN 0.005 nan 8.280 nan 0.000 0.547 534 S N -0.134 115.790 115.700 0.374 0.000 2.579 534 S HA 0.116 4.586 4.470 0.000 0.000 0.275 534 S C 1.342 176.203 174.600 0.434 0.000 1.345 534 S CA -0.215 58.170 58.200 0.308 0.000 1.031 534 S CB 0.974 64.312 63.200 0.230 0.000 0.892 534 S HN 1.184 nan 8.310 nan 0.000 0.529 535 V N -1.240 118.839 119.914 0.275 0.000 3.380 535 V HA -0.020 4.100 4.120 0.000 0.000 0.268 535 V C 1.500 177.736 176.094 0.236 0.000 1.168 535 V CA 1.117 63.577 62.300 0.266 0.000 1.156 535 V CB -1.424 30.512 31.823 0.189 0.000 0.785 535 V HN 0.887 nan 8.190 nan 0.000 0.487 536 D N -0.093 120.428 120.400 0.201 0.000 2.221 536 D HA -0.274 4.366 4.640 0.000 0.000 0.204 536 D C 1.728 178.084 176.300 0.092 0.000 0.982 536 D CA 1.641 55.713 54.000 0.120 0.000 0.857 536 D CB -0.915 39.917 40.800 0.053 0.000 0.934 536 D HN 0.526 nan 8.370 nan 0.000 0.475 537 Y N 0.533 120.857 120.300 0.041 0.000 2.151 537 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 537 Y C 2.379 178.309 175.900 0.050 0.000 1.166 537 Y CA 1.251 59.335 58.100 -0.026 0.000 1.163 537 Y CB -0.271 38.045 38.460 -0.239 0.000 0.974 537 Y HN 0.027 nan 8.280 nan 0.000 0.511 538 I N -0.533 120.185 120.570 0.247 0.000 2.277 538 I HA -0.260 3.910 4.170 0.000 0.000 0.243 538 I C 1.793 177.921 176.117 0.017 0.000 1.094 538 I CA 0.914 62.301 61.300 0.145 0.000 1.393 538 I CB -0.389 37.579 38.000 -0.053 0.000 1.078 538 I HN 0.168 nan 8.210 nan 0.000 0.417 539 N N 0.479 119.215 118.700 0.060 0.000 2.289 539 N HA -0.142 4.598 4.740 0.000 0.000 0.184 539 N C 1.735 177.362 175.510 0.195 0.000 1.016 539 N CA 1.938 55.104 53.050 0.193 0.000 0.872 539 N CB -0.513 38.107 38.487 0.223 0.000 0.973 539 N HN 0.468 nan 8.380 nan 0.000 0.433 540 T N -2.602 112.033 114.554 0.134 0.000 3.086 540 T HA 0.148 4.499 4.350 0.000 0.000 0.250 540 T C 0.752 175.518 174.700 0.110 0.000 1.074 540 T CA -0.310 61.849 62.100 0.099 0.000 0.988 540 T CB 0.331 69.217 68.868 0.029 0.000 0.988 540 T HN -0.144 nan 8.240 nan 0.000 0.530 541 Q N 2.480 122.387 119.800 0.179 0.000 2.524 541 Q HA 0.308 4.648 4.340 0.000 0.000 0.246 541 Q C -2.332 173.716 176.000 0.080 0.000 1.063 541 Q CA -1.885 54.014 55.803 0.160 0.000 0.945 541 Q CB -0.111 28.797 28.738 0.282 0.000 1.292 541 Q HN 0.255 nan 8.270 nan 0.000 0.518 542 P HA 0.071 nan 4.420 nan 0.000 0.266 542 P C -2.336 174.918 177.300 -0.076 0.000 1.195 542 P CA -0.630 62.402 63.100 -0.114 0.000 0.768 542 P CB -0.140 31.416 31.700 -0.239 0.000 0.838 543 P HA 0.139 nan 4.420 nan 0.000 0.281 543 P C 0.367 177.677 177.300 0.016 0.000 1.249 543 P CA -0.100 63.034 63.100 0.056 0.000 0.810 543 P CB 0.645 32.373 31.700 0.048 0.000 1.008 544 G N 2.122 110.970 108.800 0.080 0.000 2.341 544 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 544 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 544 G C 0.972 175.883 174.900 0.019 0.000 1.021 544 G CA 0.087 45.224 45.100 0.061 0.000 0.905 544 G HN 0.507 nan 8.290 nan 0.000 0.508 545 K N -0.002 120.383 120.400 -0.025 0.000 2.288 545 K HA 0.230 4.550 4.320 0.000 0.000 0.201 545 K C 1.893 178.488 176.600 -0.008 0.000 1.048 545 K CA 1.326 57.480 56.287 -0.221 0.000 0.956 545 K CB -0.479 31.474 32.500 -0.912 0.000 0.746 545 K HN 1.759 nan 8.250 nan 0.000 0.461 546 G N 0.778 109.690 108.800 0.186 0.000 2.698 546 G HA2 -0.304 3.656 3.960 0.000 0.000 0.225 546 G HA3 -0.304 3.656 3.960 0.000 0.000 0.225 546 G C 0.441 175.533 174.900 0.320 0.000 1.345 546 G CA 0.222 45.454 45.100 0.220 0.000 0.871 546 G HN 0.164 nan 8.290 nan 0.000 0.540 547 Q N -0.421 119.513 119.800 0.223 0.000 2.046 547 Q HA 0.239 4.579 4.340 0.000 0.000 0.200 547 Q C 3.072 179.196 176.000 0.207 0.000 0.975 547 Q CA 3.466 59.402 55.803 0.221 0.000 0.836 547 Q CB -0.745 28.077 28.738 0.140 0.000 0.896 547 Q HN 1.575 nan 8.270 nan 0.000 0.428 548 A N -0.354 122.555 122.820 0.149 0.000 1.902 548 A HA -0.162 4.158 4.320 0.000 0.000 0.217 548 A C 2.028 179.668 177.584 0.092 0.000 1.181 548 A CA 1.422 53.521 52.037 0.102 0.000 0.623 548 A CB -1.033 18.010 19.000 0.072 0.000 0.818 548 A HN 0.577 nan 8.150 nan 0.000 0.443 549 F N -0.920 118.992 119.950 -0.064 0.000 2.075 549 F HA -0.199 4.328 4.527 0.000 0.000 0.297 549 F C 2.021 177.676 175.800 -0.242 0.000 1.113 549 F CA 1.983 59.851 58.000 -0.221 0.000 1.218 549 F CB -0.400 38.376 39.000 -0.375 0.000 0.984 549 F HN 0.387 nan 8.300 nan 0.000 0.472 550 W N 0.855 122.274 121.300 0.198 0.000 2.418 550 W HA -0.130 4.530 4.660 0.000 0.000 0.292 550 W C 2.315 178.827 176.519 -0.012 0.000 1.213 550 W CA 0.798 58.189 57.345 0.077 0.000 1.283 550 W CB -0.560 28.999 29.460 0.164 0.000 1.119 550 W HN -0.037 nan 8.180 nan 0.000 0.542 551 D N 0.329 120.852 120.400 0.204 0.000 2.116 551 D HA -0.232 4.408 4.640 0.000 0.000 0.193 551 D C 2.208 178.514 176.300 0.010 0.000 0.998 551 D CA 2.149 56.209 54.000 0.100 0.000 0.836 551 D CB -0.946 39.901 40.800 0.078 0.000 0.951 551 D HN 0.121 nan 8.370 nan 0.000 0.449 552 A N 1.089 123.865 122.820 -0.073 0.000 1.902 552 A HA -0.182 4.138 4.320 0.000 0.000 0.217 552 A C 2.084 179.555 177.584 -0.189 0.000 1.181 552 A CA 1.324 53.272 52.037 -0.147 0.000 0.623 552 A CB -0.311 18.566 19.000 -0.205 0.000 0.818 552 A HN 0.041 nan 8.150 nan 0.000 0.443 553 E N -0.045 119.988 120.200 -0.278 0.000 2.038 553 E HA -0.139 4.211 4.350 0.000 0.000 0.195 553 E C 2.256 178.843 176.600 -0.022 0.000 1.000 553 E CA 1.462 57.734 56.400 -0.213 0.000 0.803 553 E CB -0.737 28.815 29.700 -0.247 0.000 0.750 553 E HN 0.369 nan 8.360 nan 0.000 0.448 554 V N 1.868 121.816 119.914 0.057 0.000 2.287 554 V HA -0.254 3.866 4.120 0.000 0.000 0.248 554 V C 2.493 178.600 176.094 0.022 0.000 1.053 554 V CA 1.631 63.977 62.300 0.077 0.000 1.027 554 V CB -0.468 31.420 31.823 0.108 0.000 0.646 554 V HN 0.213 nan 8.190 nan 0.000 0.447 555 Q N 0.000 119.794 119.800 -0.010 0.000 2.084 555 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 555 Q C 2.300 178.252 176.000 -0.080 0.000 0.978 555 Q CA 1.720 57.501 55.803 -0.037 0.000 0.844 555 Q CB -0.430 28.282 28.738 -0.042 0.000 0.898 555 Q HN 0.665 nan 8.270 nan 0.000 0.426 556 K N -0.014 120.323 120.400 -0.106 0.000 2.057 556 K HA -0.126 4.194 4.320 0.000 0.000 0.207 556 K C 1.957 178.450 176.600 -0.178 0.000 1.049 556 K CA 1.129 57.308 56.287 -0.180 0.000 0.931 556 K CB 0.065 32.458 32.500 -0.179 0.000 0.714 556 K HN 0.067 nan 8.250 nan 0.000 0.440 557 M N 0.745 120.335 119.600 -0.018 0.000 2.108 557 M HA -0.147 4.333 4.480 0.000 0.000 0.261 557 M C 2.176 178.485 176.300 0.014 0.000 1.066 557 M CA 1.485 56.842 55.300 0.096 0.000 1.107 557 M CB -0.732 31.940 32.600 0.120 0.000 1.356 557 M HN 0.216 nan 8.290 nan 0.000 0.406 558 I N -0.342 120.210 120.570 -0.030 0.000 2.235 558 I HA -0.229 3.941 4.170 0.000 0.000 0.241 558 I C 2.356 178.410 176.117 -0.104 0.000 1.085 558 I CA 0.875 62.155 61.300 -0.033 0.000 1.378 558 I CB -0.349 37.644 38.000 -0.011 0.000 1.076 558 I HN 0.172 nan 8.210 nan 0.000 0.415 559 K N 0.533 120.842 120.400 -0.151 0.000 2.076 559 K HA 0.035 4.355 4.320 0.000 0.000 0.204 559 K C 2.055 178.424 176.600 -0.385 0.000 1.051 559 K CA 1.058 57.231 56.287 -0.191 0.000 0.949 559 K CB -0.491 31.927 32.500 -0.136 0.000 0.726 559 K HN 0.204 nan 8.250 nan 0.000 0.443 560 V N -0.129 119.502 119.914 -0.472 0.000 2.426 560 V HA -0.115 4.005 4.120 0.000 0.000 0.242 560 V C 1.680 177.327 176.094 -0.746 0.000 1.036 560 V CA 1.222 63.138 62.300 -0.640 0.000 1.044 560 V CB -0.457 30.879 31.823 -0.812 0.000 0.688 560 V HN 0.076 nan 8.190 nan 0.000 0.462 561 Y N -0.596 119.491 120.300 -0.356 0.000 2.462 561 Y HA 0.301 4.851 4.550 0.000 0.000 0.261 561 Y C 1.106 176.932 175.900 -0.123 0.000 1.146 561 Y CA -0.668 57.311 58.100 -0.202 0.000 1.283 561 Y CB -0.484 37.928 38.460 -0.081 0.000 1.090 561 Y HN 0.413 nan 8.280 nan 0.000 0.526 562 H N -1.892 117.234 119.070 0.092 0.000 2.886 562 H HA -0.121 4.435 4.556 0.000 0.000 0.294 562 H C 0.629 175.983 175.328 0.042 0.000 1.246 562 H CA 0.277 56.354 56.048 0.048 0.000 1.142 562 H CB -1.619 28.166 29.762 0.039 0.000 1.358 562 H HN 0.308 nan 8.280 nan 0.000 0.406 563 A N 2.105 124.984 122.820 0.098 0.000 2.545 563 A HA 0.272 4.592 4.320 0.000 0.000 0.253 563 A C -1.240 176.372 177.584 0.047 0.000 1.074 563 A CA -0.627 51.444 52.037 0.057 0.000 0.760 563 A CB 0.217 19.240 19.000 0.039 0.000 1.005 563 A HN 0.121 nan 8.150 nan 0.000 0.506 564 P HA 0.252 nan 4.420 nan 0.000 0.244 564 P C -0.959 176.349 177.300 0.013 0.000 1.769 564 P CA 0.148 63.263 63.100 0.025 0.000 1.102 564 P CB 0.026 31.736 31.700 0.015 0.000 1.937 565 V N 3.416 123.340 119.914 0.016 0.000 2.444 565 V HA 0.175 4.295 4.120 0.000 0.000 0.294 565 V C 0.496 176.598 176.094 0.013 0.000 1.022 565 V CA -0.746 61.560 62.300 0.011 0.000 0.850 565 V CB 1.826 33.658 31.823 0.014 0.000 0.992 565 V HN 0.351 nan 8.190 nan 0.000 0.426 566 D N 2.599 123.004 120.400 0.009 0.000 2.384 566 D HA 0.041 4.681 4.640 0.000 0.000 0.244 566 D C 1.004 177.312 176.300 0.013 0.000 1.251 566 D CA -0.251 53.754 54.000 0.010 0.000 0.961 566 D CB 0.993 41.797 40.800 0.006 0.000 1.116 566 D HN 0.581 nan 8.370 nan 0.000 0.484 567 E N -0.181 120.027 120.200 0.013 0.000 2.051 567 E HA -0.207 4.143 4.350 0.000 0.000 0.192 567 E C 2.001 178.613 176.600 0.020 0.000 0.991 567 E CA 1.214 57.624 56.400 0.017 0.000 0.799 567 E CB -0.256 29.452 29.700 0.014 0.000 0.748 567 E HN 0.582 nan 8.360 nan 0.000 0.449 568 A N 1.390 124.220 122.820 0.017 0.000 1.877 568 A HA -0.230 4.090 4.320 0.000 0.000 0.216 568 A C 1.834 179.432 177.584 0.022 0.000 1.186 568 A CA 1.982 54.030 52.037 0.019 0.000 0.620 568 A CB -0.607 18.401 19.000 0.013 0.000 0.822 568 A HN 0.237 nan 8.150 nan 0.000 0.443 569 D N 0.008 120.418 120.400 0.016 0.000 2.117 569 D HA -0.065 4.575 4.640 0.000 0.000 0.197 569 D C 2.239 178.559 176.300 0.032 0.000 0.987 569 D CA 1.546 55.556 54.000 0.016 0.000 0.829 569 D CB -0.484 40.318 40.800 0.003 0.000 0.961 569 D HN 0.421 nan 8.370 nan 0.000 0.460 570 A N 0.911 123.751 122.820 0.034 0.000 1.908 570 A HA -0.244 4.076 4.320 0.000 0.000 0.218 570 A C 2.088 179.709 177.584 0.063 0.000 1.181 570 A CA 2.023 54.088 52.037 0.047 0.000 0.627 570 A CB -0.519 18.503 19.000 0.037 0.000 0.818 570 A HN 0.224 nan 8.150 nan 0.000 0.445 571 K N -0.416 120.017 120.400 0.055 0.000 2.057 571 K HA -0.019 4.301 4.320 0.000 0.000 0.206 571 K C 2.161 178.808 176.600 0.079 0.000 1.050 571 K CA 1.177 57.502 56.287 0.064 0.000 0.935 571 K CB -0.361 32.169 32.500 0.050 0.000 0.715 571 K HN 0.326 nan 8.250 nan 0.000 0.439 572 A N 1.396 124.258 122.820 0.069 0.000 1.908 572 A HA -0.145 4.175 4.320 0.000 0.000 0.218 572 A C 2.091 179.752 177.584 0.129 0.000 1.181 572 A CA 1.587 53.673 52.037 0.082 0.000 0.627 572 A CB -0.572 18.457 19.000 0.049 0.000 0.818 572 A HN 0.364 nan 8.150 nan 0.000 0.445 573 I N -0.446 120.197 120.570 0.121 0.000 2.163 573 I HA -0.235 3.935 4.170 0.000 0.000 0.240 573 I C 3.007 179.240 176.117 0.192 0.000 1.081 573 I CA 1.007 62.414 61.300 0.178 0.000 1.353 573 I CB -0.406 37.669 38.000 0.124 0.000 1.054 573 I HN 0.340 nan 8.210 nan 0.000 0.407 574 A N 0.647 123.557 122.820 0.151 0.000 1.908 574 A HA -0.272 4.048 4.320 0.000 0.000 0.218 574 A C 1.930 179.594 177.584 0.135 0.000 1.181 574 A CA 2.342 54.478 52.037 0.166 0.000 0.627 574 A CB -0.704 18.394 19.000 0.162 0.000 0.818 574 A HN 0.370 nan 8.150 nan 0.000 0.445 575 D N -1.714 118.763 120.400 0.128 0.000 2.117 575 D HA -0.157 4.483 4.640 0.000 0.000 0.197 575 D C 1.715 178.074 176.300 0.099 0.000 0.987 575 D CA 1.705 55.772 54.000 0.110 0.000 0.829 575 D CB -0.585 40.279 40.800 0.105 0.000 0.961 575 D HN 0.657 nan 8.370 nan 0.000 0.460 576 Y N 1.476 121.792 120.300 0.027 0.000 2.128 576 Y HA -0.178 4.373 4.550 0.000 0.000 0.284 576 Y C 2.026 177.912 175.900 -0.024 0.000 1.154 576 Y CA 1.389 59.502 58.100 0.023 0.000 1.149 576 Y CB -0.562 37.939 38.460 0.068 0.000 0.976 576 Y HN -0.069 nan 8.280 nan 0.000 0.505 577 L N 0.107 121.064 121.223 -0.443 0.000 2.027 577 L HA -0.159 4.182 4.340 0.000 0.000 0.206 577 L C 2.848 179.288 176.870 -0.716 0.000 1.074 577 L CA 1.225 55.570 54.840 -0.825 0.000 0.745 577 L CB -1.023 40.436 42.059 -0.999 0.000 0.898 577 L HN 0.361 nan 8.230 nan 0.000 0.433 578 A N -0.480 122.164 122.820 -0.293 0.000 2.015 578 A HA -0.203 4.117 4.320 0.000 0.000 0.219 578 A C 2.385 179.967 177.584 -0.002 0.000 1.163 578 A CA 1.504 53.566 52.037 0.042 0.000 0.646 578 A CB -0.320 18.808 19.000 0.214 0.000 0.806 578 A HN 0.288 nan 8.150 nan 0.000 0.448 579 K N -1.248 119.105 120.400 -0.078 0.000 2.243 579 K HA -0.026 4.294 4.320 0.000 0.000 0.201 579 K C 1.316 177.832 176.600 -0.140 0.000 1.051 579 K CA 1.447 57.694 56.287 -0.066 0.000 0.970 579 K CB 0.081 32.563 32.500 -0.030 0.000 0.755 579 K HN 0.457 nan 8.250 nan 0.000 0.465 580 T N -0.564 113.824 114.554 -0.277 0.000 3.023 580 T HA 0.112 4.462 4.350 0.000 0.000 0.249 580 T C -0.073 174.315 174.700 -0.520 0.000 1.050 580 T CA 0.399 62.245 62.100 -0.424 0.000 1.088 580 T CB 0.075 68.542 68.868 -0.668 0.000 0.946 580 T HN 0.003 nan 8.240 nan 0.000 0.480 581 Y N 0.000 120.123 120.300 -0.296 0.000 0.000 581 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 581 Y CA 0.000 58.014 58.100 -0.144 0.000 0.000 581 Y CB 0.000 38.312 38.460 -0.247 0.000 0.000 581 Y HN 0.000 nan 8.280 nan 0.000 0.000