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 1d1i_1_E DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 501 T C 0.000 174.685 174.700 -0.025 0.000 0.000 501 T CA 0.000 62.089 62.100 -0.018 0.000 0.000 501 T CB 0.000 68.858 68.868 -0.017 0.000 0.000 502 P HA 0.356 nan 4.420 nan 0.000 0.275 502 P C -0.784 176.487 177.300 -0.048 0.000 1.228 502 P CA -0.312 62.768 63.100 -0.033 0.000 0.786 502 P CB 0.547 32.231 31.700 -0.026 0.000 0.927 503 D N 0.751 121.119 120.400 -0.053 0.000 2.458 503 D HA -0.011 4.612 4.640 -0.027 0.000 0.243 503 D C 0.989 177.243 176.300 -0.076 0.000 1.146 503 D CA -0.049 53.908 54.000 -0.072 0.000 0.877 503 D CB 0.493 41.253 40.800 -0.065 0.000 1.176 503 D HN 0.361 nan 8.370 nan 0.000 0.461 504 c N 2.804 121.342 118.600 -0.103 0.000 2.393 504 c HA 0.345 4.899 4.570 -0.027 0.000 0.332 504 c C 0.140 174.165 174.090 -0.109 0.000 1.423 504 c CA 0.381 56.648 56.329 -0.102 0.000 2.097 504 c CB -0.051 42.382 42.510 -0.127 0.000 2.274 504 c HN 0.517 nan 8.230 nan 0.000 0.570 505 V N -0.535 119.294 119.914 -0.142 0.000 3.087 505 V HA 0.701 4.805 4.120 -0.027 0.000 0.306 505 V C -0.868 175.140 176.094 -0.144 0.000 1.187 505 V CA -0.149 62.072 62.300 -0.132 0.000 0.999 505 V CB 1.179 32.915 31.823 -0.145 0.000 1.049 505 V HN 0.281 nan 8.190 nan 0.000 0.431 506 T N 1.571 116.057 114.554 -0.114 0.000 2.886 506 T HA 0.958 5.291 4.350 -0.027 0.000 0.292 506 T C 0.068 174.714 174.700 -0.091 0.000 1.012 506 T CA 0.131 62.165 62.100 -0.109 0.000 0.982 506 T CB 1.449 70.267 68.868 -0.084 0.000 1.018 506 T HN 1.807 nan 8.240 nan 0.000 0.451 507 G N 1.823 110.569 108.800 -0.090 0.000 2.324 507 G HA2 0.362 4.306 3.960 -0.027 0.000 0.293 507 G HA3 0.362 4.306 3.960 -0.027 0.000 0.293 507 G C -1.829 173.035 174.900 -0.060 0.000 1.297 507 G CA -0.986 44.074 45.100 -0.067 0.000 0.853 507 G HN 0.627 nan 8.290 nan 0.000 0.535 508 K N -0.462 119.914 120.400 -0.040 0.000 2.154 508 K HA 0.524 4.828 4.320 -0.027 0.000 0.264 508 K C -0.023 176.555 176.600 -0.037 0.000 1.008 508 K CA -0.528 55.746 56.287 -0.022 0.000 0.937 508 K CB 1.925 34.422 32.500 -0.005 0.000 1.002 508 K HN 0.226 nan 8.250 nan 0.000 0.469 509 V N 2.938 122.841 119.914 -0.018 0.000 2.455 509 V HA -0.030 4.074 4.120 -0.027 0.000 0.273 509 V C 1.523 177.598 176.094 -0.031 0.000 1.045 509 V CA 0.323 62.600 62.300 -0.037 0.000 0.976 509 V CB 0.857 32.691 31.823 0.019 0.000 0.993 509 V HN 0.872 nan 8.190 nan 0.000 0.475 510 E N 4.475 124.622 120.200 -0.089 0.000 2.051 510 E HA -0.028 4.306 4.350 -0.027 0.000 0.189 510 E C -0.107 176.537 176.600 0.073 0.000 0.979 510 E CA 0.975 57.357 56.400 -0.030 0.000 0.803 510 E CB 0.362 30.017 29.700 -0.076 0.000 0.761 510 E HN 0.816 nan 8.360 nan 0.000 0.451 511 Y N -2.171 118.134 120.300 0.008 0.000 2.656 511 Y HA 0.482 5.014 4.550 -0.029 0.000 0.334 511 Y C -0.936 174.952 175.900 -0.020 0.000 1.179 511 Y CA -1.002 57.099 58.100 0.003 0.000 1.050 511 Y CB 1.018 39.474 38.460 -0.007 0.000 1.308 511 Y HN -0.158 nan 8.280 nan 0.000 0.456 512 T N -0.428 114.241 114.554 0.191 0.000 2.916 512 T HA 0.707 5.041 4.350 -0.027 0.000 0.292 512 T C -1.427 173.230 174.700 -0.073 0.000 1.064 512 T CA -1.043 61.024 62.100 -0.055 0.000 1.011 512 T CB 2.432 71.240 68.868 -0.099 0.000 1.152 512 T HN 0.930 nan 8.240 nan 0.000 0.510 513 K N 0.777 120.957 120.400 -0.368 0.000 2.535 513 K HA 0.422 4.726 4.320 -0.027 0.000 0.251 513 K C -2.040 174.388 176.600 -0.286 0.000 0.942 513 K CA -0.862 55.320 56.287 -0.174 0.000 0.798 513 K CB 2.121 34.608 32.500 -0.021 0.000 1.267 513 K HN 0.739 nan 8.250 nan 0.000 0.434 514 Y N 3.611 123.861 120.300 -0.083 0.000 2.304 514 Y HA 0.345 4.875 4.550 -0.033 0.000 0.328 514 Y C -0.436 175.496 175.900 0.054 0.000 1.123 514 Y CA 0.058 58.221 58.100 0.105 0.000 1.218 514 Y CB 0.888 39.475 38.460 0.212 0.000 1.207 514 Y HN 0.613 nan 8.280 nan 0.000 0.495 515 N N 3.475 122.098 118.700 -0.128 0.000 2.459 515 N HA 0.072 4.796 4.740 -0.027 0.000 0.288 515 N C 0.129 175.656 175.510 0.028 0.000 1.186 515 N CA -0.428 52.599 53.050 -0.038 0.000 0.917 515 N CB 1.378 39.799 38.487 -0.109 0.000 1.219 515 N HN 0.805 nan 8.380 nan 0.000 0.525 516 D N -0.293 120.133 120.400 0.042 0.000 2.218 516 D HA -0.153 4.471 4.640 -0.027 0.000 0.204 516 D C 0.354 176.681 176.300 0.044 0.000 0.976 516 D CA 1.085 55.127 54.000 0.069 0.000 0.853 516 D CB 0.141 40.962 40.800 0.034 0.000 0.939 516 D HN 0.557 nan 8.370 nan 0.000 0.481 517 D N -1.207 119.182 120.400 -0.018 0.000 2.358 517 D HA -0.008 4.616 4.640 -0.027 0.000 0.224 517 D C -0.013 176.263 176.300 -0.040 0.000 1.123 517 D CA 0.044 54.028 54.000 -0.027 0.000 0.833 517 D CB -0.112 40.651 40.800 -0.061 0.000 0.946 517 D HN 0.093 nan 8.370 nan 0.000 0.505 518 D N -0.281 120.072 120.400 -0.078 0.000 3.077 518 D HA -0.160 4.464 4.640 -0.027 0.000 0.212 518 D C 0.254 176.393 176.300 -0.268 0.000 1.125 518 D CA 1.399 55.290 54.000 -0.182 0.000 0.970 518 D CB -1.951 38.867 40.800 0.031 0.000 1.110 518 D HN 0.578 nan 8.370 nan 0.000 0.419 519 T N -2.213 112.225 114.554 -0.193 0.000 2.770 519 T HA 0.549 4.882 4.350 -0.027 0.000 0.281 519 T C -0.072 174.585 174.700 -0.073 0.000 0.981 519 T CA -0.649 61.411 62.100 -0.068 0.000 0.955 519 T CB 1.701 70.585 68.868 0.026 0.000 1.060 519 T HN 0.067 nan 8.240 nan 0.000 0.531 520 F N 0.151 120.043 119.950 -0.097 0.000 2.557 520 F HA 0.501 5.025 4.527 -0.006 0.000 0.316 520 F C -0.395 175.464 175.800 0.099 0.000 1.141 520 F CA -0.506 57.463 58.000 -0.052 0.000 0.922 520 F CB 2.066 41.046 39.000 -0.034 0.000 1.194 520 F HN 0.735 nan 8.300 nan 0.000 0.443 521 T N 5.423 119.857 114.554 -0.201 0.000 2.867 521 T HA 0.606 4.940 4.350 -0.027 0.000 0.282 521 T C -1.181 173.444 174.700 -0.126 0.000 1.000 521 T CA -0.472 61.615 62.100 -0.022 0.000 1.042 521 T CB 1.632 70.514 68.868 0.024 0.000 0.973 521 T HN 0.484 nan 8.240 nan 0.000 0.465 522 V N 2.814 122.745 119.914 0.028 0.000 2.823 522 V HA 0.783 4.887 4.120 -0.027 0.000 0.312 522 V C -1.200 174.764 176.094 -0.217 0.000 1.072 522 V CA -0.993 61.261 62.300 -0.077 0.000 0.937 522 V CB 2.119 33.980 31.823 0.063 0.000 1.013 522 V HN 0.779 nan 8.190 nan 0.000 0.430 523 K N 4.572 124.696 120.400 -0.460 0.000 2.339 523 K HA 0.747 5.051 4.320 -0.027 0.000 0.264 523 K C -1.761 174.637 176.600 -0.336 0.000 0.986 523 K CA -0.311 55.666 56.287 -0.517 0.000 0.866 523 K CB 1.572 33.410 32.500 -1.104 0.000 1.103 523 K HN 0.537 nan 8.250 nan 0.000 0.441 524 V N 4.463 124.237 119.914 -0.233 0.000 2.638 524 V HA 0.681 4.785 4.120 -0.027 0.000 0.306 524 V C 0.784 176.794 176.094 -0.141 0.000 1.052 524 V CA 0.062 62.255 62.300 -0.179 0.000 0.885 524 V CB 0.979 32.684 31.823 -0.196 0.000 0.999 524 V HN 1.051 nan 8.190 nan 0.000 0.424 525 G N 4.728 113.465 108.800 -0.105 0.000 2.591 525 G HA2 -0.290 3.654 3.960 -0.027 0.000 0.298 525 G HA3 -0.290 3.654 3.960 -0.027 0.000 0.298 525 G C 0.360 175.222 174.900 -0.063 0.000 1.195 525 G CA 0.724 45.779 45.100 -0.076 0.000 0.989 525 G HN 1.078 nan 8.290 nan 0.000 0.551 526 D N 0.838 121.207 120.400 -0.052 0.000 2.402 526 D HA 0.269 4.893 4.640 -0.027 0.000 0.216 526 D C 0.462 176.746 176.300 -0.028 0.000 1.128 526 D CA 0.319 54.301 54.000 -0.030 0.000 0.833 526 D CB 0.285 41.076 40.800 -0.015 0.000 0.971 526 D HN 0.440 nan 8.370 nan 0.000 0.503 527 K N 0.551 120.916 120.400 -0.057 0.000 2.371 527 K HA 0.376 4.680 4.320 -0.027 0.000 0.251 527 K C -0.664 175.895 176.600 -0.068 0.000 0.934 527 K CA -0.539 55.721 56.287 -0.045 0.000 0.798 527 K CB 2.713 35.175 32.500 -0.063 0.000 1.204 527 K HN 0.030 nan 8.250 nan 0.000 0.427 528 E N 2.748 122.939 120.200 -0.015 0.000 2.134 528 E HA 0.323 4.657 4.350 -0.027 0.000 0.278 528 E C -1.007 175.626 176.600 0.056 0.000 0.959 528 E CA -0.681 55.719 56.400 0.001 0.000 0.783 528 E CB 0.797 30.539 29.700 0.071 0.000 1.095 528 E HN 0.144 nan 8.360 nan 0.000 0.399 529 L N 4.116 125.387 121.223 0.081 0.000 2.350 529 L HA 0.568 4.891 4.340 -0.027 0.000 0.260 529 L C -0.558 176.538 176.870 0.377 0.000 1.015 529 L CA -0.881 54.071 54.840 0.186 0.000 0.821 529 L CB 1.203 43.309 42.059 0.078 0.000 1.370 529 L HN 0.508 nan 8.230 nan 0.000 0.416 530 F N -1.205 118.883 119.950 0.230 0.000 2.593 530 F HA 0.854 5.363 4.527 -0.030 0.000 0.320 530 F C -0.310 175.318 175.800 -0.287 0.000 1.060 530 F CA -0.675 57.365 58.000 0.065 0.000 0.940 530 F CB 2.050 41.045 39.000 -0.007 0.000 1.268 530 F HN 0.404 nan 8.300 nan 0.000 0.475 531 T N 0.927 115.231 114.554 -0.416 0.000 2.900 531 T HA 0.300 4.634 4.350 -0.027 0.000 0.295 531 T C -0.069 174.554 174.700 -0.128 0.000 1.044 531 T CA -0.617 61.063 62.100 -0.700 0.000 0.995 531 T CB 1.044 69.248 68.868 -1.106 0.000 1.072 531 T HN 0.880 nan 8.240 nan 0.000 0.473 532 N N 2.579 121.211 118.700 -0.112 0.000 2.270 532 N HA 0.057 4.781 4.740 -0.027 0.000 0.198 532 N C -0.136 175.342 175.510 -0.054 0.000 1.117 532 N CA -0.294 52.758 53.050 0.004 0.000 0.845 532 N CB 0.150 38.672 38.487 0.058 0.000 0.980 532 N HN 0.256 nan 8.380 nan 0.000 0.486 533 R N 1.003 121.437 120.500 -0.110 0.000 2.220 533 R HA 0.344 4.667 4.340 -0.027 0.000 0.340 533 R C 0.827 177.088 176.300 -0.064 0.000 1.076 533 R CA -0.071 55.982 56.100 -0.079 0.000 0.920 533 R CB 0.403 30.650 30.300 -0.089 0.000 1.062 533 R HN 0.221 nan 8.270 nan 0.000 0.469 534 A N 3.489 126.283 122.820 -0.043 0.000 1.978 534 A HA -0.237 4.067 4.320 -0.027 0.000 0.220 534 A C 1.554 179.102 177.584 -0.060 0.000 1.170 534 A CA 1.382 53.393 52.037 -0.043 0.000 0.636 534 A CB -0.177 18.816 19.000 -0.011 0.000 0.810 534 A HN 0.560 nan 8.150 nan 0.000 0.448 535 N N -0.040 118.635 118.700 -0.042 0.000 2.289 535 N HA -0.082 4.642 4.740 -0.027 0.000 0.184 535 N C 1.369 176.853 175.510 -0.043 0.000 1.016 535 N CA 0.995 54.023 53.050 -0.038 0.000 0.872 535 N CB -0.456 38.021 38.487 -0.018 0.000 0.973 535 N HN 0.543 nan 8.380 nan 0.000 0.433 536 L N 0.747 121.948 121.223 -0.037 0.000 2.478 536 L HA -0.047 4.276 4.340 -0.027 0.000 0.223 536 L C 2.086 178.891 176.870 -0.109 0.000 1.140 536 L CA 0.419 55.264 54.840 0.007 0.000 0.842 536 L CB -0.130 41.973 42.059 0.074 0.000 0.953 536 L HN 0.178 nan 8.230 nan 0.000 0.452 537 Q N -0.322 119.293 119.800 -0.308 0.000 2.020 537 Q HA -0.188 4.135 4.340 -0.027 0.000 0.202 537 Q C 2.442 178.184 176.000 -0.430 0.000 0.982 537 Q CA 2.062 57.417 55.803 -0.745 0.000 0.838 537 Q CB -0.154 28.172 28.738 -0.686 0.000 0.899 537 Q HN 0.582 nan 8.270 nan 0.000 0.423 538 S N 0.773 116.350 115.700 -0.205 0.000 2.406 538 S HA -0.059 4.395 4.470 -0.027 0.000 0.228 538 S C 2.027 176.583 174.600 -0.073 0.000 1.020 538 S CA 0.604 58.740 58.200 -0.107 0.000 0.965 538 S CB -0.500 62.655 63.200 -0.075 0.000 0.798 538 S HN 0.238 nan 8.310 nan 0.000 0.488 539 L N 0.736 121.910 121.223 -0.081 0.000 2.012 539 L HA -0.067 4.257 4.340 -0.027 0.000 0.210 539 L C 2.639 179.537 176.870 0.046 0.000 1.073 539 L CA 1.317 56.089 54.840 -0.115 0.000 0.748 539 L CB -0.795 41.172 42.059 -0.153 0.000 0.891 539 L HN 0.298 nan 8.230 nan 0.000 0.431 540 L N -0.746 120.594 121.223 0.196 0.000 2.093 540 L HA -0.212 4.111 4.340 -0.027 0.000 0.208 540 L C 2.528 179.559 176.870 0.269 0.000 1.085 540 L CA 0.660 55.700 54.840 0.334 0.000 0.755 540 L CB -0.369 41.946 42.059 0.428 0.000 0.904 540 L HN 0.216 nan 8.230 nan 0.000 0.435 541 L N -0.890 120.453 121.223 0.201 0.000 2.093 541 L HA -0.154 4.170 4.340 -0.027 0.000 0.208 541 L C 2.574 179.518 176.870 0.123 0.000 1.085 541 L CA 1.575 56.537 54.840 0.202 0.000 0.755 541 L CB -0.366 41.800 42.059 0.178 0.000 0.904 541 L HN 0.087 nan 8.230 nan 0.000 0.435 542 S N -0.295 115.445 115.700 0.068 0.000 2.368 542 S HA -0.173 4.281 4.470 -0.027 0.000 0.225 542 S C 2.111 176.746 174.600 0.059 0.000 1.030 542 S CA 1.129 59.348 58.200 0.031 0.000 0.999 542 S CB -0.586 62.595 63.200 -0.033 0.000 0.844 542 S HN 0.657 nan 8.310 nan 0.000 0.459 543 A N 1.204 124.088 122.820 0.107 0.000 1.902 543 A HA -0.216 4.087 4.320 -0.027 0.000 0.217 543 A C 2.108 179.769 177.584 0.128 0.000 1.181 543 A CA 1.825 53.960 52.037 0.163 0.000 0.623 543 A CB -0.724 18.480 19.000 0.340 0.000 0.818 543 A HN 0.581 nan 8.150 nan 0.000 0.443 544 Q N -0.401 119.479 119.800 0.134 0.000 2.050 544 Q HA -0.147 4.177 4.340 -0.027 0.000 0.202 544 Q C 1.976 178.027 176.000 0.084 0.000 0.980 544 Q CA 1.795 57.662 55.803 0.108 0.000 0.840 544 Q CB -0.243 28.575 28.738 0.133 0.000 0.898 544 Q HN 0.703 nan 8.270 nan 0.000 0.424 545 I N 0.583 121.201 120.570 0.081 0.000 2.226 545 I HA -0.226 3.928 4.170 -0.027 0.000 0.245 545 I C 2.213 178.359 176.117 0.048 0.000 1.100 545 I CA 1.668 63.004 61.300 0.061 0.000 1.374 545 I CB -0.243 37.789 38.000 0.053 0.000 1.057 545 I HN 0.395 nan 8.210 nan 0.000 0.413 546 T N -2.193 112.389 114.554 0.048 0.000 3.107 546 T HA 0.270 4.604 4.350 -0.027 0.000 0.249 546 T C 1.404 176.128 174.700 0.040 0.000 1.096 546 T CA 0.349 62.472 62.100 0.037 0.000 1.012 546 T CB 0.327 69.213 68.868 0.030 0.000 0.977 546 T HN 0.524 nan 8.240 nan 0.000 0.527 547 G N 1.766 110.595 108.800 0.048 0.000 2.160 547 G HA2 -0.242 3.701 3.960 -0.027 0.000 0.244 547 G HA3 -0.242 3.701 3.960 -0.027 0.000 0.244 547 G C -0.024 174.902 174.900 0.044 0.000 1.022 547 G CA 0.100 45.225 45.100 0.041 0.000 0.741 547 G HN 0.579 nan 8.290 nan 0.000 0.508 548 M N 0.675 120.313 119.600 0.063 0.000 2.240 548 M HA 0.295 4.759 4.480 -0.027 0.000 0.333 548 M C 0.862 177.194 176.300 0.054 0.000 1.110 548 M CA 0.436 55.780 55.300 0.074 0.000 1.173 548 M CB 0.511 33.190 32.600 0.132 0.000 1.458 548 M HN 0.126 nan 8.290 nan 0.000 0.458 549 T N 2.578 117.152 114.554 0.034 0.000 2.817 549 T HA 0.457 4.791 4.350 -0.027 0.000 0.293 549 T C -0.270 174.415 174.700 -0.025 0.000 0.964 549 T CA -0.757 61.342 62.100 -0.002 0.000 1.085 549 T CB 0.474 69.336 68.868 -0.011 0.000 0.921 549 T HN 0.538 nan 8.240 nan 0.000 0.502 550 V N 1.124 120.989 119.914 -0.083 0.000 2.815 550 V HA 0.871 4.975 4.120 -0.027 0.000 0.314 550 V C -0.263 175.709 176.094 -0.203 0.000 1.064 550 V CA -0.761 61.427 62.300 -0.186 0.000 0.952 550 V CB 2.140 33.801 31.823 -0.269 0.000 1.020 550 V HN 0.770 nan 8.190 nan 0.000 0.439 551 T N 4.467 118.872 114.554 -0.248 0.000 2.812 551 T HA 0.667 5.001 4.350 -0.027 0.000 0.282 551 T C -0.383 174.146 174.700 -0.286 0.000 0.990 551 T CA -0.092 61.877 62.100 -0.218 0.000 0.960 551 T CB 1.047 69.824 68.868 -0.153 0.000 0.948 551 T HN 0.651 nan 8.240 nan 0.000 0.438 552 I N 3.201 123.583 120.570 -0.314 0.000 2.359 552 I HA 0.408 4.561 4.170 -0.027 0.000 0.294 552 I C 0.157 176.124 176.117 -0.249 0.000 0.987 552 I CA -0.791 60.274 61.300 -0.393 0.000 1.225 552 I CB 1.424 39.028 38.000 -0.659 0.000 1.366 552 I HN 0.311 nan 8.210 nan 0.000 0.466 553 K N 3.893 124.189 120.400 -0.173 0.000 2.274 553 K HA 0.662 4.966 4.320 -0.027 0.000 0.262 553 K C -0.602 175.960 176.600 -0.063 0.000 0.961 553 K CA -0.504 55.722 56.287 -0.101 0.000 0.833 553 K CB 2.066 34.526 32.500 -0.066 0.000 1.102 553 K HN 0.558 nan 8.250 nan 0.000 0.436 554 T N 0.874 115.390 114.554 -0.063 0.000 2.977 554 T HA 0.174 4.508 4.350 -0.027 0.000 0.345 554 T C -0.376 174.295 174.700 -0.048 0.000 1.562 554 T CA -0.692 61.382 62.100 -0.044 0.000 1.090 554 T CB 1.043 69.883 68.868 -0.046 0.000 1.383 554 T HN 0.665 nan 8.240 nan 0.000 0.484 555 N N 1.422 120.102 118.700 -0.033 0.000 2.457 555 N HA 0.220 4.943 4.740 -0.027 0.000 0.180 555 N C 0.817 176.318 175.510 -0.015 0.000 1.050 555 N CA 0.432 53.473 53.050 -0.016 0.000 0.906 555 N CB 0.230 38.716 38.487 -0.001 0.000 0.968 555 N HN 0.608 nan 8.380 nan 0.000 0.445 556 A N 0.584 123.364 122.820 -0.067 0.000 3.157 556 A HA 0.218 4.521 4.320 -0.027 0.000 0.276 556 A C -0.245 177.121 177.584 -0.363 0.000 1.524 556 A CA -0.381 51.557 52.037 -0.165 0.000 1.236 556 A CB -0.445 18.443 19.000 -0.186 0.000 1.173 556 A HN 0.377 nan 8.150 nan 0.000 0.595 557 c N 3.522 122.030 118.600 -0.153 0.000 2.183 557 c HA 0.655 5.208 4.570 -0.027 0.000 0.409 557 c C -0.033 174.040 174.090 -0.028 0.000 1.022 557 c CA -0.253 56.002 56.329 -0.124 0.000 1.367 557 c CB -2.378 40.098 42.510 -0.056 0.000 1.650 557 c HN 0.871 nan 8.230 nan 0.000 0.499 558 H N 0.936 120.013 119.070 0.011 0.000 3.014 558 H HA 0.444 4.984 4.556 -0.026 0.000 0.337 558 H C -0.774 174.576 175.328 0.037 0.000 1.320 558 H CA -0.930 55.130 56.048 0.020 0.000 1.128 558 H CB -0.081 29.697 29.762 0.026 0.000 1.862 558 H HN 0.182 nan 8.280 nan 0.000 0.536 559 N N 0.450 119.275 118.700 0.209 0.000 2.447 559 N HA 0.268 4.992 4.740 -0.027 0.000 0.263 559 N C 1.117 176.773 175.510 0.243 0.000 1.226 559 N CA 2.039 55.184 53.050 0.158 0.000 0.906 559 N CB 0.873 39.430 38.487 0.116 0.000 1.060 559 N HN 1.096 nan 8.380 nan 0.000 0.468 560 G N 1.155 110.079 108.800 0.206 0.000 2.176 560 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.253 560 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.253 560 G C 0.514 175.628 174.900 0.358 0.000 0.979 560 G CA 0.040 45.304 45.100 0.273 0.000 0.641 560 G HN 0.840 nan 8.290 nan 0.000 0.530 561 G N 0.080 108.938 108.800 0.096 0.000 2.503 561 G HA2 0.668 4.612 3.960 -0.027 0.000 0.257 561 G HA3 0.668 4.612 3.960 -0.027 0.000 0.257 561 G C 0.675 175.486 174.900 -0.148 0.000 1.214 561 G CA 0.475 45.472 45.100 -0.172 0.000 0.839 561 G HN 1.162 nan 8.290 nan 0.000 0.559 562 G N -0.760 107.823 108.800 -0.362 0.000 2.476 562 G HA2 0.685 4.629 3.960 -0.027 0.000 0.286 562 G HA3 0.685 4.629 3.960 -0.027 0.000 0.286 562 G C -0.783 173.891 174.900 -0.377 0.000 1.177 562 G CA -0.504 44.032 45.100 -0.940 0.000 0.870 562 G HN 1.049 nan 8.290 nan 0.000 0.528 563 F N -1.422 118.231 119.950 -0.495 0.000 2.668 563 F HA 0.638 5.146 4.527 -0.031 0.000 0.309 563 F C 0.397 176.074 175.800 -0.206 0.000 1.117 563 F CA -0.569 57.267 58.000 -0.274 0.000 0.951 563 F CB 1.678 40.546 39.000 -0.221 0.000 1.323 563 F HN 0.481 nan 8.300 nan 0.000 0.451 564 S N -1.667 114.023 115.700 -0.015 0.000 2.651 564 S HA 0.334 4.788 4.470 -0.027 0.000 0.259 564 S C -0.406 174.270 174.600 0.127 0.000 1.073 564 S CA -0.292 57.879 58.200 -0.049 0.000 1.090 564 S CB -0.171 62.987 63.200 -0.071 0.000 1.042 564 S HN 0.683 nan 8.310 nan 0.000 0.581 565 E N 1.482 121.787 120.200 0.175 0.000 2.175 565 E HA 0.657 4.991 4.350 -0.027 0.000 0.278 565 E C -1.420 175.200 176.600 0.033 0.000 0.969 565 E CA -0.721 55.730 56.400 0.086 0.000 0.796 565 E CB 2.191 31.905 29.700 0.023 0.000 1.104 565 E HN 0.146 nan 8.360 nan 0.000 0.395 566 V N 3.884 123.765 119.914 -0.053 0.000 2.851 566 V HA 0.407 4.511 4.120 -0.027 0.000 0.307 566 V C -0.568 175.316 176.094 -0.351 0.000 1.129 566 V CA -0.755 61.376 62.300 -0.282 0.000 0.932 566 V CB 1.857 33.407 31.823 -0.454 0.000 1.024 566 V HN 0.588 nan 8.190 nan 0.000 0.426 567 I N 3.742 124.080 120.570 -0.386 0.000 2.404 567 I HA 0.524 4.678 4.170 -0.027 0.000 0.293 567 I C -1.125 174.766 176.117 -0.377 0.000 0.992 567 I CA -0.246 60.906 61.300 -0.246 0.000 1.149 567 I CB 1.554 39.482 38.000 -0.120 0.000 1.315 567 I HN 0.437 nan 8.210 nan 0.000 0.446 568 F N 5.637 125.582 119.950 -0.008 0.000 2.411 568 F HA 0.597 5.120 4.527 -0.006 0.000 0.352 568 F C 0.510 176.306 175.800 -0.007 0.000 1.123 568 F CA -0.494 57.502 58.000 -0.006 0.000 1.044 568 F CB 1.022 40.024 39.000 0.003 0.000 1.135 568 F HN 0.327 nan 8.300 nan 0.000 0.461 569 R N 0.000 120.579 120.500 0.131 0.000 2.786 569 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 569 R CA 0.000 56.147 56.100 0.079 0.000 0.921 569 R CB 0.000 30.319 30.300 0.032 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535