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 2ca3_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 0.000 177.592 177.584 0.013 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 0.667 nan 4.420 nan 0.000 0.274 502 P C -0.696 176.618 177.300 0.023 0.000 1.256 502 P CA -0.495 62.615 63.100 0.017 0.000 0.795 502 P CB 0.204 31.915 31.700 0.018 0.000 1.038 503 L N 0.114 121.353 121.223 0.027 0.000 2.379 503 L HA 0.563 4.903 4.340 0.000 0.000 0.269 503 L C 0.794 177.696 176.870 0.054 0.000 1.084 503 L CA -0.456 54.407 54.840 0.040 0.000 0.802 503 L CB 1.287 43.370 42.059 0.041 0.000 1.175 503 L HN 0.642 nan 8.230 nan 0.000 0.448 504 T N -1.891 112.707 114.554 0.073 0.000 2.883 504 T HA 0.542 4.892 4.350 0.000 0.000 0.296 504 T C -1.349 173.452 174.700 0.167 0.000 1.117 504 T CA -0.746 61.411 62.100 0.095 0.000 1.006 504 T CB 1.921 70.823 68.868 0.057 0.000 1.191 504 T HN 0.379 nan 8.240 nan 0.000 0.508 505 Y N 0.247 120.551 120.300 0.006 0.000 2.406 505 Y HA 0.630 5.180 4.550 0.000 0.000 0.340 505 Y C -0.859 175.046 175.900 0.008 0.000 0.975 505 Y CA -0.994 57.111 58.100 0.007 0.000 1.056 505 Y CB 2.259 40.724 38.460 0.008 0.000 1.210 505 Y HN 0.908 nan 8.280 nan 0.000 0.448 506 E N 5.285 125.241 120.200 -0.407 0.000 2.113 506 E HA 0.423 4.774 4.350 0.000 0.000 0.273 506 E C -1.582 174.824 176.600 -0.323 0.000 0.924 506 E CA -0.280 55.962 56.400 -0.264 0.000 0.764 506 E CB 0.558 30.141 29.700 -0.195 0.000 1.104 506 E HN 0.682 nan 8.360 nan 0.000 0.406 507 L N 6.120 127.270 121.223 -0.122 0.000 2.371 507 L HA 0.442 4.782 4.340 0.000 0.000 0.272 507 L C -1.483 175.358 176.870 -0.048 0.000 1.124 507 L CA -1.883 52.926 54.840 -0.051 0.000 0.816 507 L CB 0.336 42.420 42.059 0.041 0.000 1.129 507 L HN 0.554 nan 8.230 nan 0.000 0.448 508 P HA 0.115 nan 4.420 nan 0.000 0.274 508 P C -1.007 176.292 177.300 -0.001 0.000 1.256 508 P CA -0.580 62.507 63.100 -0.022 0.000 0.795 508 P CB 0.532 32.223 31.700 -0.014 0.000 1.038 509 D N 0.277 120.678 120.400 0.001 0.000 2.414 509 D HA 0.032 4.672 4.640 0.000 0.000 0.242 509 D C 0.390 176.703 176.300 0.021 0.000 1.129 509 D CA 0.342 54.349 54.000 0.010 0.000 0.885 509 D CB 0.522 41.328 40.800 0.009 0.000 1.198 509 D HN 0.403 nan 8.370 nan 0.000 0.437 510 E N -0.141 120.076 120.200 0.029 0.000 2.313 510 E HA 0.153 4.503 4.350 0.000 0.000 0.276 510 E C 0.328 176.951 176.600 0.039 0.000 1.031 510 E CA -0.181 56.243 56.400 0.040 0.000 0.857 510 E CB 0.584 30.312 29.700 0.048 0.000 1.040 510 E HN 0.496 nan 8.360 nan 0.000 0.408 511 T N 0.422 115.002 114.554 0.045 0.000 3.016 511 T HA 0.343 4.693 4.350 0.000 0.000 0.271 511 T C 0.559 175.296 174.700 0.061 0.000 0.968 511 T CA 0.084 62.211 62.100 0.046 0.000 0.891 511 T CB 0.431 69.322 68.868 0.038 0.000 1.149 511 T HN 0.439 nan 8.240 nan 0.000 0.524 512 A N 1.600 124.462 122.820 0.071 0.000 2.546 512 A HA 0.516 4.836 4.320 0.000 0.000 0.243 512 A C 0.026 177.673 177.584 0.106 0.000 1.063 512 A CA 0.172 52.263 52.037 0.091 0.000 0.757 512 A CB -0.021 19.040 19.000 0.102 0.000 0.991 512 A HN 0.656 nan 8.150 nan 0.000 0.503 513 Q N 0.822 120.699 119.800 0.128 0.000 2.456 513 Q HA 0.599 4.939 4.340 0.000 0.000 0.283 513 Q C -1.087 175.047 176.000 0.223 0.000 1.084 513 Q CA -0.743 55.154 55.803 0.157 0.000 0.801 513 Q CB 2.075 30.897 28.738 0.141 0.000 1.434 513 Q HN 0.732 nan 8.270 nan 0.000 0.419 514 L N 1.225 122.628 121.223 0.301 0.000 2.436 514 L HA 0.292 4.632 4.340 0.000 0.000 0.265 514 L C 0.102 177.217 176.870 0.408 0.000 1.168 514 L CA -0.369 54.743 54.840 0.452 0.000 0.815 514 L CB 0.331 42.731 42.059 0.568 0.000 1.109 514 L HN 0.333 nan 8.230 nan 0.000 0.462 515 K N 2.915 123.525 120.400 0.350 0.000 2.402 515 K HA 0.163 4.483 4.320 0.000 0.000 0.285 515 K C -2.241 174.232 176.600 -0.212 0.000 1.054 515 K CA -1.534 54.764 56.287 0.018 0.000 1.001 515 K CB 0.277 32.626 32.500 -0.250 0.000 0.946 515 K HN 0.220 nan 8.250 nan 0.000 0.473 516 P HA 0.019 nan 4.420 nan 0.000 0.269 516 P C -1.185 175.678 177.300 -0.728 0.000 1.209 516 P CA -0.033 62.301 63.100 -1.276 0.000 0.776 516 P CB 0.991 32.296 31.700 -0.658 0.000 0.876 517 A N 3.484 125.847 122.820 -0.761 0.000 2.606 517 A HA 0.585 4.905 4.320 0.000 0.000 0.293 517 A C -2.267 175.252 177.584 -0.110 0.000 1.082 517 A CA -0.926 50.981 52.037 -0.217 0.000 0.685 517 A CB 0.818 19.872 19.000 0.089 0.000 1.284 517 A HN 0.338 nan 8.150 nan 0.000 0.408 518 P HA 0.016 nan 4.420 nan 0.000 0.233 518 P C 0.103 177.436 177.300 0.055 0.000 1.167 518 P CA 0.662 63.773 63.100 0.017 0.000 0.770 518 P CB 0.182 31.886 31.700 0.007 0.000 0.837 519 Q N 1.441 121.291 119.800 0.084 0.000 2.330 519 Q HA 0.059 4.399 4.340 0.000 0.000 0.279 519 Q C -1.178 174.871 176.000 0.081 0.000 1.024 519 Q CA -1.031 54.833 55.803 0.101 0.000 0.900 519 Q CB -0.232 28.609 28.738 0.171 0.000 1.221 519 Q HN 0.137 nan 8.270 nan 0.000 0.396 520 P HA -0.182 nan 4.420 nan 0.000 0.218 520 P C 0.891 178.180 177.300 -0.019 0.000 1.148 520 P CA 1.539 64.650 63.100 0.018 0.000 0.822 520 P CB 0.131 31.841 31.700 0.017 0.000 0.784 521 G N -0.427 108.382 108.800 0.015 0.000 2.499 521 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 521 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 521 G C 1.311 176.045 174.900 -0.277 0.000 1.109 521 G CA 0.313 45.409 45.100 -0.006 0.000 0.749 521 G HN 0.192 nan 8.290 nan 0.000 0.568 522 F N 1.969 121.511 119.950 -0.679 0.000 2.046 522 F HA -0.061 4.466 4.527 0.000 0.000 0.297 522 F C 2.495 178.005 175.800 -0.483 0.000 1.123 522 F CA 2.023 59.381 58.000 -1.070 0.000 1.199 522 F CB -0.544 38.031 39.000 -0.709 0.000 0.972 522 F HN 0.221 nan 8.300 nan 0.000 0.474 523 E N 0.600 120.443 120.200 -0.596 0.000 2.118 523 E HA -0.132 4.218 4.350 0.000 0.000 0.195 523 E C 2.321 178.713 176.600 -0.346 0.000 0.992 523 E CA 1.468 57.539 56.400 -0.548 0.000 0.804 523 E CB -0.698 28.828 29.700 -0.291 0.000 0.741 523 E HN 0.498 nan 8.360 nan 0.000 0.458 524 A N 0.860 123.542 122.820 -0.230 0.000 1.933 524 A HA -0.078 4.242 4.320 0.000 0.000 0.218 524 A C 2.339 179.844 177.584 -0.131 0.000 1.175 524 A CA 1.737 53.691 52.037 -0.137 0.000 0.628 524 A CB -0.735 18.224 19.000 -0.069 0.000 0.814 524 A HN 0.294 nan 8.150 nan 0.000 0.444 525 A N -0.802 121.920 122.820 -0.163 0.000 1.898 525 A HA -0.188 4.132 4.320 0.000 0.000 0.216 525 A C 2.102 179.611 177.584 -0.124 0.000 1.181 525 A CA 1.545 53.536 52.037 -0.077 0.000 0.620 525 A CB -0.600 18.428 19.000 0.047 0.000 0.819 525 A HN 0.618 nan 8.150 nan 0.000 0.442 526 Q N -0.339 119.296 119.800 -0.274 0.000 2.112 526 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 526 Q C 1.361 177.264 176.000 -0.162 0.000 0.987 526 Q CA 1.628 57.279 55.803 -0.253 0.000 0.858 526 Q CB -0.214 28.263 28.738 -0.435 0.000 0.905 526 Q HN 0.618 nan 8.270 nan 0.000 0.420 527 N N -0.281 118.323 118.700 -0.160 0.000 2.463 527 N HA -0.021 4.719 4.740 0.000 0.000 0.181 527 N C 0.349 175.810 175.510 -0.082 0.000 1.078 527 N CA 0.736 53.718 53.050 -0.112 0.000 0.902 527 N CB 0.228 38.650 38.487 -0.109 0.000 0.970 527 N HN 0.281 nan 8.380 nan 0.000 0.451 528 N N -1.623 117.031 118.700 -0.076 0.000 2.266 528 N HA 0.147 4.887 4.740 0.000 0.000 0.217 528 N C 0.454 175.923 175.510 -0.068 0.000 1.211 528 N CA -0.030 52.986 53.050 -0.058 0.000 0.881 528 N CB 0.650 39.115 38.487 -0.036 0.000 1.153 528 N HN 0.024 nan 8.380 nan 0.000 0.489 529 C N -0.068 119.192 119.300 -0.066 0.000 2.906 529 C HA 0.519 4.979 4.460 0.000 0.000 0.274 529 C C 1.757 176.655 174.990 -0.154 0.000 1.257 529 C CA -0.316 58.656 59.018 -0.076 0.000 1.695 529 C CB -0.783 26.970 27.740 0.021 0.000 1.958 529 C HN 0.468 nan 8.230 nan 0.000 0.619 530 A N -0.059 122.683 122.820 -0.130 0.000 2.431 530 A HA 0.594 4.914 4.320 0.000 0.000 0.239 530 A C 1.971 179.469 177.584 -0.143 0.000 1.230 530 A CA 0.859 52.825 52.037 -0.118 0.000 0.928 530 A CB -0.217 18.760 19.000 -0.038 0.000 1.006 530 A HN 0.388 nan 8.150 nan 0.000 0.520 531 A N -0.941 121.782 122.820 -0.162 0.000 1.969 531 A HA -0.086 4.234 4.320 0.000 0.000 0.218 531 A C 1.936 179.438 177.584 -0.138 0.000 1.169 531 A CA 1.918 53.882 52.037 -0.121 0.000 0.635 531 A CB -0.721 18.223 19.000 -0.094 0.000 0.810 531 A HN 0.570 nan 8.150 nan 0.000 0.445 532 C N -1.866 117.285 119.300 -0.248 0.000 2.609 532 C HA 0.388 4.848 4.460 0.000 0.000 0.305 532 C C 0.757 175.663 174.990 -0.141 0.000 1.319 532 C CA 0.516 59.414 59.018 -0.200 0.000 1.793 532 C CB -0.907 26.711 27.740 -0.204 0.000 2.260 532 C HN 0.849 nan 8.230 nan 0.000 0.535 533 H N -0.968 118.052 119.070 -0.082 0.000 3.008 533 H HA 0.577 5.133 4.556 0.000 0.000 0.354 533 H C -0.335 175.036 175.328 0.071 0.000 1.252 533 H CA -0.453 55.574 56.048 -0.034 0.000 1.117 533 H CB 0.131 29.712 29.762 -0.302 0.000 1.857 533 H HN 0.018 nan 8.280 nan 0.000 0.547 534 S N -0.129 115.788 115.700 0.361 0.000 2.579 534 S HA 0.117 4.588 4.470 0.000 0.000 0.275 534 S C 1.283 176.129 174.600 0.410 0.000 1.345 534 S CA -0.232 58.144 58.200 0.292 0.000 1.031 534 S CB 0.940 64.272 63.200 0.220 0.000 0.892 534 S HN 1.133 nan 8.310 nan 0.000 0.529 535 V N -1.334 118.739 119.914 0.263 0.000 3.510 535 V HA 0.002 4.122 4.120 0.000 0.000 0.270 535 V C 1.299 177.528 176.094 0.226 0.000 1.201 535 V CA 0.957 63.413 62.300 0.259 0.000 1.166 535 V CB -1.504 30.430 31.823 0.185 0.000 0.825 535 V HN 0.881 nan 8.190 nan 0.000 0.484 536 D N -0.406 120.108 120.400 0.190 0.000 2.309 536 D HA -0.226 4.414 4.640 0.000 0.000 0.212 536 D C 1.662 178.004 176.300 0.069 0.000 0.968 536 D CA 1.258 55.319 54.000 0.102 0.000 0.882 536 D CB -0.799 40.020 40.800 0.031 0.000 0.918 536 D HN 0.529 nan 8.370 nan 0.000 0.503 537 Y N 0.460 120.790 120.300 0.049 0.000 2.224 537 Y HA -0.049 4.501 4.550 0.000 0.000 0.289 537 Y C 2.287 178.222 175.900 0.059 0.000 1.146 537 Y CA 0.934 59.028 58.100 -0.011 0.000 1.182 537 Y CB -0.164 38.179 38.460 -0.195 0.000 0.983 537 Y HN 0.005 nan 8.280 nan 0.000 0.524 538 I N -0.535 120.182 120.570 0.245 0.000 2.277 538 I HA -0.250 3.920 4.170 0.000 0.000 0.243 538 I C 1.748 177.877 176.117 0.020 0.000 1.094 538 I CA 0.820 62.209 61.300 0.149 0.000 1.393 538 I CB -0.357 37.614 38.000 -0.048 0.000 1.078 538 I HN 0.129 nan 8.210 nan 0.000 0.417 539 N N 0.493 119.222 118.700 0.047 0.000 2.272 539 N HA -0.151 4.589 4.740 0.000 0.000 0.185 539 N C 1.687 177.312 175.510 0.193 0.000 1.014 539 N CA 1.938 55.097 53.050 0.182 0.000 0.870 539 N CB -0.511 38.101 38.487 0.208 0.000 0.975 539 N HN 0.476 nan 8.380 nan 0.000 0.433 540 T N -2.885 111.750 114.554 0.135 0.000 3.086 540 T HA 0.151 4.502 4.350 0.000 0.000 0.250 540 T C 0.754 175.520 174.700 0.111 0.000 1.074 540 T CA -0.319 61.840 62.100 0.099 0.000 0.988 540 T CB 0.345 69.230 68.868 0.027 0.000 0.988 540 T HN -0.141 nan 8.240 nan 0.000 0.530 541 Q N 2.498 122.406 119.800 0.179 0.000 2.474 541 Q HA 0.282 4.622 4.340 0.000 0.000 0.256 541 Q C -2.359 173.686 176.000 0.074 0.000 1.048 541 Q CA -1.841 54.053 55.803 0.151 0.000 0.922 541 Q CB -0.194 28.700 28.738 0.259 0.000 1.288 541 Q HN 0.245 nan 8.270 nan 0.000 0.484 542 P HA 0.046 nan 4.420 nan 0.000 0.264 542 P C -2.321 174.930 177.300 -0.083 0.000 1.183 542 P CA -0.565 62.461 63.100 -0.124 0.000 0.763 542 P CB -0.140 31.401 31.700 -0.266 0.000 0.807 543 P HA 0.130 nan 4.420 nan 0.000 0.281 543 P C 0.434 177.746 177.300 0.020 0.000 1.249 543 P CA -0.026 63.109 63.100 0.059 0.000 0.810 543 P CB 0.688 32.416 31.700 0.047 0.000 1.008 544 G N 2.224 111.076 108.800 0.086 0.000 2.283 544 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 544 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 544 G C 1.011 175.925 174.900 0.024 0.000 1.029 544 G CA 0.077 45.215 45.100 0.064 0.000 0.840 544 G HN 0.494 nan 8.290 nan 0.000 0.505 545 K N 0.003 120.390 120.400 -0.021 0.000 2.148 545 K HA 0.225 4.546 4.320 0.000 0.000 0.204 545 K C 1.897 178.504 176.600 0.013 0.000 1.050 545 K CA 1.494 57.657 56.287 -0.206 0.000 0.942 545 K CB -0.570 31.391 32.500 -0.899 0.000 0.724 545 K HN 1.809 nan 8.250 nan 0.000 0.446 546 G N 0.454 109.377 108.800 0.205 0.000 2.610 546 G HA2 -0.282 3.678 3.960 0.000 0.000 0.304 546 G HA3 -0.282 3.678 3.960 0.000 0.000 0.304 546 G C 0.415 175.509 174.900 0.324 0.000 1.309 546 G CA 0.183 45.419 45.100 0.227 0.000 0.906 546 G HN 0.140 nan 8.290 nan 0.000 0.521 547 Q N -0.398 119.535 119.800 0.222 0.000 2.016 547 Q HA 0.226 4.566 4.340 0.000 0.000 0.200 547 Q C 3.087 179.208 176.000 0.201 0.000 0.978 547 Q CA 3.568 59.500 55.803 0.215 0.000 0.833 547 Q CB -0.770 28.050 28.738 0.136 0.000 0.895 547 Q HN 1.597 nan 8.270 nan 0.000 0.427 548 A N -0.383 122.524 122.820 0.145 0.000 1.933 548 A HA -0.165 4.155 4.320 0.000 0.000 0.218 548 A C 2.016 179.654 177.584 0.089 0.000 1.175 548 A CA 1.429 53.526 52.037 0.100 0.000 0.628 548 A CB -1.010 18.032 19.000 0.070 0.000 0.814 548 A HN 0.576 nan 8.150 nan 0.000 0.444 549 F N -0.952 118.966 119.950 -0.053 0.000 2.075 549 F HA -0.183 4.344 4.527 0.000 0.000 0.297 549 F C 1.995 177.663 175.800 -0.221 0.000 1.113 549 F CA 1.951 59.826 58.000 -0.207 0.000 1.218 549 F CB -0.432 38.351 39.000 -0.362 0.000 0.984 549 F HN 0.381 nan 8.300 nan 0.000 0.472 550 W N 0.755 122.141 121.300 0.143 0.000 2.418 550 W HA -0.099 4.561 4.660 0.000 0.000 0.292 550 W C 2.272 178.770 176.519 -0.035 0.000 1.213 550 W CA 0.722 58.085 57.345 0.030 0.000 1.283 550 W CB -0.517 29.030 29.460 0.145 0.000 1.119 550 W HN -0.041 nan 8.180 nan 0.000 0.542 551 D N 0.375 120.892 120.400 0.194 0.000 2.116 551 D HA -0.228 4.412 4.640 0.000 0.000 0.193 551 D C 2.221 178.526 176.300 0.008 0.000 0.998 551 D CA 2.139 56.196 54.000 0.095 0.000 0.836 551 D CB -0.908 39.936 40.800 0.073 0.000 0.951 551 D HN 0.111 nan 8.370 nan 0.000 0.449 552 A N 0.985 123.760 122.820 -0.075 0.000 1.930 552 A HA -0.174 4.147 4.320 0.000 0.000 0.217 552 A C 2.075 179.545 177.584 -0.191 0.000 1.175 552 A CA 1.272 53.221 52.037 -0.146 0.000 0.627 552 A CB -0.287 18.593 19.000 -0.199 0.000 0.815 552 A HN 0.039 nan 8.150 nan 0.000 0.443 553 E N -0.060 119.973 120.200 -0.279 0.000 2.051 553 E HA -0.127 4.223 4.350 0.000 0.000 0.192 553 E C 2.245 178.830 176.600 -0.024 0.000 0.991 553 E CA 1.424 57.694 56.400 -0.217 0.000 0.799 553 E CB -0.640 28.901 29.700 -0.264 0.000 0.748 553 E HN 0.374 nan 8.360 nan 0.000 0.449 554 V N 1.868 121.812 119.914 0.050 0.000 2.343 554 V HA -0.244 3.876 4.120 0.000 0.000 0.247 554 V C 2.450 178.556 176.094 0.020 0.000 1.051 554 V CA 1.544 63.887 62.300 0.072 0.000 1.036 554 V CB -0.436 31.448 31.823 0.103 0.000 0.654 554 V HN 0.202 nan 8.190 nan 0.000 0.451 555 Q N 0.042 119.835 119.800 -0.012 0.000 2.119 555 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 555 Q C 2.251 178.202 176.000 -0.081 0.000 0.972 555 Q CA 1.705 57.484 55.803 -0.039 0.000 0.847 555 Q CB -0.411 28.300 28.738 -0.044 0.000 0.903 555 Q HN 0.667 nan 8.270 nan 0.000 0.433 556 K N 0.060 120.397 120.400 -0.104 0.000 2.032 556 K HA -0.130 4.190 4.320 0.000 0.000 0.209 556 K C 2.030 178.535 176.600 -0.158 0.000 1.048 556 K CA 1.287 57.471 56.287 -0.171 0.000 0.927 556 K CB 0.041 32.440 32.500 -0.169 0.000 0.712 556 K HN 0.041 nan 8.250 nan 0.000 0.441 557 M N 0.643 120.241 119.600 -0.003 0.000 2.108 557 M HA -0.174 4.306 4.480 0.000 0.000 0.261 557 M C 2.211 178.521 176.300 0.016 0.000 1.066 557 M CA 1.628 56.993 55.300 0.108 0.000 1.107 557 M CB -0.820 31.856 32.600 0.126 0.000 1.356 557 M HN 0.233 nan 8.290 nan 0.000 0.406 558 I N -0.352 120.201 120.570 -0.028 0.000 2.235 558 I HA -0.237 3.933 4.170 0.000 0.000 0.241 558 I C 2.400 178.445 176.117 -0.119 0.000 1.085 558 I CA 0.939 62.216 61.300 -0.038 0.000 1.378 558 I CB -0.406 37.586 38.000 -0.014 0.000 1.076 558 I HN 0.194 nan 8.210 nan 0.000 0.415 559 K N 0.443 120.747 120.400 -0.160 0.000 2.116 559 K HA 0.055 4.375 4.320 0.000 0.000 0.203 559 K C 2.054 178.417 176.600 -0.395 0.000 1.052 559 K CA 1.005 57.171 56.287 -0.201 0.000 0.952 559 K CB -0.240 32.178 32.500 -0.136 0.000 0.729 559 K HN 0.211 nan 8.250 nan 0.000 0.446 560 V N -0.168 119.461 119.914 -0.475 0.000 2.492 560 V HA -0.092 4.028 4.120 0.000 0.000 0.241 560 V C 1.447 177.088 176.094 -0.755 0.000 1.041 560 V CA 1.063 62.980 62.300 -0.638 0.000 1.057 560 V CB -0.346 31.034 31.823 -0.737 0.000 0.711 560 V HN 0.078 nan 8.190 nan 0.000 0.468 561 Y N -0.297 119.807 120.300 -0.327 0.000 2.457 561 Y HA 0.303 4.853 4.550 0.000 0.000 0.263 561 Y C 1.070 176.894 175.900 -0.127 0.000 1.164 561 Y CA -0.759 57.227 58.100 -0.189 0.000 1.274 561 Y CB -0.640 37.777 38.460 -0.072 0.000 1.097 561 Y HN 0.410 nan 8.280 nan 0.000 0.523 562 H N -1.834 117.287 119.070 0.086 0.000 2.903 562 H HA -0.137 4.419 4.556 0.000 0.000 0.285 562 H C 0.660 176.013 175.328 0.043 0.000 1.231 562 H CA 0.309 56.385 56.048 0.047 0.000 1.135 562 H CB -1.587 28.197 29.762 0.038 0.000 1.328 562 H HN 0.336 nan 8.280 nan 0.000 0.388 563 A N 2.144 125.019 122.820 0.091 0.000 2.522 563 A HA 0.251 4.571 4.320 0.000 0.000 0.256 563 A C -1.120 176.492 177.584 0.046 0.000 1.086 563 A CA -0.646 51.424 52.037 0.056 0.000 0.763 563 A CB 0.230 19.253 19.000 0.039 0.000 1.024 563 A HN 0.122 nan 8.150 nan 0.000 0.502 564 P HA 0.188 nan 4.420 nan 0.000 0.235 564 P C -0.846 176.461 177.300 0.013 0.000 1.765 564 P CA 0.232 63.347 63.100 0.025 0.000 1.034 564 P CB -0.208 31.501 31.700 0.015 0.000 1.984 565 V N 2.930 122.854 119.914 0.016 0.000 2.448 565 V HA 0.188 4.308 4.120 0.000 0.000 0.295 565 V C 0.597 176.698 176.094 0.012 0.000 1.025 565 V CA -0.725 61.581 62.300 0.010 0.000 0.859 565 V CB 1.896 33.727 31.823 0.014 0.000 0.988 565 V HN 0.311 nan 8.190 nan 0.000 0.431 566 D N 2.530 122.935 120.400 0.008 0.000 2.398 566 D HA 0.056 4.696 4.640 0.000 0.000 0.247 566 D C 0.999 177.307 176.300 0.013 0.000 1.227 566 D CA -0.344 53.661 54.000 0.009 0.000 0.980 566 D CB 0.924 41.728 40.800 0.006 0.000 1.106 566 D HN 0.616 nan 8.370 nan 0.000 0.493 567 E N -0.063 120.145 120.200 0.013 0.000 2.051 567 E HA -0.220 4.130 4.350 0.000 0.000 0.192 567 E C 1.949 178.560 176.600 0.020 0.000 0.991 567 E CA 1.168 57.577 56.400 0.016 0.000 0.799 567 E CB -0.270 29.438 29.700 0.014 0.000 0.748 567 E HN 0.573 nan 8.360 nan 0.000 0.449 568 A N 1.471 124.301 122.820 0.017 0.000 1.865 568 A HA -0.232 4.088 4.320 0.000 0.000 0.217 568 A C 1.858 179.455 177.584 0.022 0.000 1.191 568 A CA 2.035 54.083 52.037 0.018 0.000 0.623 568 A CB -0.667 18.341 19.000 0.013 0.000 0.826 568 A HN 0.272 nan 8.150 nan 0.000 0.444 569 D N -0.066 120.344 120.400 0.016 0.000 2.144 569 D HA -0.044 4.596 4.640 0.000 0.000 0.199 569 D C 2.221 178.540 176.300 0.031 0.000 0.984 569 D CA 1.478 55.487 54.000 0.016 0.000 0.834 569 D CB -0.448 40.353 40.800 0.003 0.000 0.955 569 D HN 0.428 nan 8.370 nan 0.000 0.465 570 A N 0.931 123.771 122.820 0.033 0.000 1.883 570 A HA -0.238 4.082 4.320 0.000 0.000 0.217 570 A C 2.084 179.704 177.584 0.060 0.000 1.186 570 A CA 1.971 54.035 52.037 0.045 0.000 0.624 570 A CB -0.516 18.505 19.000 0.035 0.000 0.822 570 A HN 0.216 nan 8.150 nan 0.000 0.444 571 K N -0.359 120.073 120.400 0.052 0.000 2.057 571 K HA -0.048 4.272 4.320 0.000 0.000 0.206 571 K C 2.169 178.815 176.600 0.077 0.000 1.050 571 K CA 1.232 57.556 56.287 0.062 0.000 0.935 571 K CB -0.377 32.152 32.500 0.049 0.000 0.715 571 K HN 0.325 nan 8.250 nan 0.000 0.439 572 A N 1.463 124.324 122.820 0.068 0.000 1.883 572 A HA -0.165 4.155 4.320 0.000 0.000 0.217 572 A C 2.116 179.778 177.584 0.129 0.000 1.186 572 A CA 1.711 53.798 52.037 0.082 0.000 0.624 572 A CB -0.617 18.413 19.000 0.051 0.000 0.822 572 A HN 0.374 nan 8.150 nan 0.000 0.444 573 I N -0.451 120.191 120.570 0.121 0.000 2.163 573 I HA -0.248 3.922 4.170 0.000 0.000 0.240 573 I C 2.999 179.227 176.117 0.185 0.000 1.081 573 I CA 1.066 62.472 61.300 0.177 0.000 1.353 573 I CB -0.366 37.706 38.000 0.121 0.000 1.054 573 I HN 0.346 nan 8.210 nan 0.000 0.407 574 A N 0.476 123.381 122.820 0.142 0.000 1.940 574 A HA -0.254 4.067 4.320 0.000 0.000 0.219 574 A C 1.913 179.571 177.584 0.124 0.000 1.176 574 A CA 2.227 54.355 52.037 0.152 0.000 0.631 574 A CB -0.632 18.461 19.000 0.155 0.000 0.814 574 A HN 0.370 nan 8.150 nan 0.000 0.446 575 D N -1.706 118.766 120.400 0.120 0.000 2.117 575 D HA -0.137 4.503 4.640 0.000 0.000 0.198 575 D C 1.700 178.054 176.300 0.090 0.000 0.982 575 D CA 1.623 55.685 54.000 0.103 0.000 0.828 575 D CB -0.559 40.300 40.800 0.100 0.000 0.967 575 D HN 0.661 nan 8.370 nan 0.000 0.464 576 Y N 1.526 121.841 120.300 0.025 0.000 2.165 576 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 576 Y C 1.997 177.882 175.900 -0.024 0.000 1.155 576 Y CA 1.348 59.461 58.100 0.022 0.000 1.164 576 Y CB -0.524 37.978 38.460 0.070 0.000 0.978 576 Y HN -0.083 nan 8.280 nan 0.000 0.513 577 L N 0.166 121.106 121.223 -0.472 0.000 2.027 577 L HA -0.154 4.186 4.340 0.000 0.000 0.206 577 L C 2.886 179.341 176.870 -0.692 0.000 1.074 577 L CA 1.205 55.545 54.840 -0.834 0.000 0.745 577 L CB -1.074 40.365 42.059 -1.034 0.000 0.898 577 L HN 0.353 nan 8.230 nan 0.000 0.433 578 A N -0.219 122.423 122.820 -0.297 0.000 1.933 578 A HA -0.240 4.080 4.320 0.000 0.000 0.218 578 A C 2.388 179.971 177.584 -0.002 0.000 1.175 578 A CA 1.813 53.875 52.037 0.041 0.000 0.628 578 A CB -0.389 18.725 19.000 0.190 0.000 0.814 578 A HN 0.309 nan 8.150 nan 0.000 0.444 579 K N -1.332 119.023 120.400 -0.076 0.000 2.228 579 K HA -0.048 4.273 4.320 0.000 0.000 0.202 579 K C 1.476 177.989 176.600 -0.145 0.000 1.051 579 K CA 1.535 57.781 56.287 -0.069 0.000 0.960 579 K CB 0.027 32.507 32.500 -0.033 0.000 0.743 579 K HN 0.488 nan 8.250 nan 0.000 0.458 580 T N -0.722 113.659 114.554 -0.288 0.000 3.034 580 T HA 0.101 4.451 4.350 0.000 0.000 0.248 580 T C 0.021 174.400 174.700 -0.533 0.000 1.040 580 T CA 0.435 62.274 62.100 -0.436 0.000 1.107 580 T CB 0.036 68.500 68.868 -0.674 0.000 0.932 580 T HN 0.004 nan 8.240 nan 0.000 0.474 581 Y N 0.000 120.127 120.300 -0.289 0.000 0.000 581 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 581 Y CA 0.000 58.023 58.100 -0.128 0.000 0.000 581 Y CB 0.000 38.320 38.460 -0.234 0.000 0.000 581 Y HN 0.000 nan 8.280 nan 0.000 0.000