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 1wud_1_A DATA FIRST_RESID 530 DATA SEQUENCE NYDRKLFAKL RKLRKSIADE SNVPPYVVFN DATLIEXAEQ XPITASEXLS DATA SEQUENCE VNGVGXRKLE RFGKPFXALI RAHVDGD 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 530 N HA 0.000 nan 4.740 nan 0.000 0.000 530 N C 0.000 175.537 175.510 0.045 0.000 0.000 530 N CA 0.000 53.056 53.050 0.010 0.000 0.000 530 N CB 0.000 38.447 38.487 -0.066 0.000 0.000 531 Y N -1.166 119.107 120.300 -0.045 0.000 2.496 531 Y HA 0.547 5.096 4.550 -0.001 0.000 0.331 531 Y C -0.440 175.456 175.900 -0.006 0.000 1.140 531 Y CA -0.984 57.093 58.100 -0.039 0.000 1.166 531 Y CB 0.854 39.260 38.460 -0.090 0.000 1.249 531 Y HN 0.311 nan 8.280 nan 0.000 0.479 532 D N 2.364 122.828 120.400 0.106 0.000 2.346 532 D HA 0.080 4.719 4.640 -0.001 0.000 0.260 532 D C 0.578 176.960 176.300 0.137 0.000 1.252 532 D CA 0.091 54.130 54.000 0.065 0.000 0.895 532 D CB 0.781 41.650 40.800 0.115 0.000 1.097 532 D HN 0.785 nan 8.370 nan 0.000 0.489 533 R N 3.412 123.914 120.500 0.002 0.000 2.115 533 R HA -0.074 4.266 4.340 -0.001 0.000 0.226 533 R C 1.990 178.411 176.300 0.201 0.000 1.100 533 R CA 0.326 56.510 56.100 0.141 0.000 0.980 533 R CB 0.157 30.450 30.300 -0.012 0.000 0.875 533 R HN 0.377 nan 8.270 nan 0.000 0.445 534 K N 1.228 121.700 120.400 0.121 0.000 2.057 534 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 534 K C 2.050 178.667 176.600 0.027 0.000 1.049 534 K CA 1.044 57.397 56.287 0.110 0.000 0.931 534 K CB -0.045 32.563 32.500 0.179 0.000 0.714 534 K HN 0.049 nan 8.250 nan 0.000 0.440 535 L N 0.800 121.953 121.223 -0.116 0.000 2.072 535 L HA -0.092 4.248 4.340 -0.001 0.000 0.205 535 L C 2.068 178.936 176.870 -0.004 0.000 1.079 535 L CA 1.428 56.080 54.840 -0.313 0.000 0.752 535 L CB -0.741 40.976 42.059 -0.570 0.000 0.906 535 L HN 0.159 nan 8.230 nan 0.000 0.436 536 F N 0.713 120.674 119.950 0.018 0.000 2.126 536 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 536 F C 2.280 178.109 175.800 0.048 0.000 1.096 536 F CA 1.553 59.590 58.000 0.061 0.000 1.255 536 F CB -0.813 38.289 39.000 0.170 0.000 0.997 536 F HN 0.147 nan 8.300 nan 0.000 0.479 537 A N 0.152 122.916 122.820 -0.093 0.000 1.933 537 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 537 A C 2.282 179.770 177.584 -0.160 0.000 1.175 537 A CA 1.724 53.646 52.037 -0.191 0.000 0.628 537 A CB -0.651 18.331 19.000 -0.031 0.000 0.814 537 A HN 0.475 nan 8.150 nan 0.000 0.444 538 K N -0.464 119.880 120.400 -0.094 0.000 2.057 538 K HA 0.004 4.324 4.320 -0.001 0.000 0.206 538 K C 1.811 178.354 176.600 -0.095 0.000 1.050 538 K CA 1.280 57.521 56.287 -0.077 0.000 0.935 538 K CB -0.342 32.128 32.500 -0.049 0.000 0.715 538 K HN 0.456 nan 8.250 nan 0.000 0.439 539 L N 0.539 121.718 121.223 -0.074 0.000 2.093 539 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 539 L C 2.697 179.569 176.870 0.004 0.000 1.085 539 L CA 0.982 55.842 54.840 0.034 0.000 0.755 539 L CB -0.322 41.826 42.059 0.149 0.000 0.904 539 L HN 0.181 nan 8.230 nan 0.000 0.435 540 R N 0.629 121.005 120.500 -0.208 0.000 2.073 540 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 540 R C 2.290 178.517 176.300 -0.121 0.000 1.134 540 R CA 1.552 57.512 56.100 -0.234 0.000 0.952 540 R CB 0.010 30.036 30.300 -0.456 0.000 0.850 540 R HN 0.280 nan 8.270 nan 0.000 0.433 541 K N 0.176 120.502 120.400 -0.122 0.000 2.057 541 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 541 K C 2.053 178.596 176.600 -0.094 0.000 1.050 541 K CA 1.068 57.300 56.287 -0.092 0.000 0.935 541 K CB -0.201 32.249 32.500 -0.082 0.000 0.715 541 K HN 0.086 nan 8.250 nan 0.000 0.439 542 L N 1.645 122.790 121.223 -0.130 0.000 2.017 542 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 542 L C 2.375 179.156 176.870 -0.147 0.000 1.073 542 L CA 1.641 56.349 54.840 -0.219 0.000 0.745 542 L CB -0.410 41.374 42.059 -0.459 0.000 0.894 542 L HN 0.046 nan 8.230 nan 0.000 0.432 543 R N -0.316 120.196 120.500 0.020 0.000 2.091 543 R HA -0.228 4.111 4.340 -0.001 0.000 0.238 543 R C 2.466 178.764 176.300 -0.003 0.000 1.136 543 R CA 1.915 58.105 56.100 0.151 0.000 0.959 543 R CB -0.314 30.120 30.300 0.224 0.000 0.856 543 R HN 0.390 nan 8.270 nan 0.000 0.437 544 K N -0.093 120.290 120.400 -0.029 0.000 2.032 544 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 544 K C 2.146 178.716 176.600 -0.050 0.000 1.048 544 K CA 1.789 58.049 56.287 -0.045 0.000 0.927 544 K CB -0.247 32.226 32.500 -0.045 0.000 0.712 544 K HN 0.119 nan 8.250 nan 0.000 0.441 545 S N 0.654 116.322 115.700 -0.055 0.000 2.359 545 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 545 S C 1.958 176.533 174.600 -0.042 0.000 1.035 545 S CA 1.348 59.517 58.200 -0.051 0.000 1.018 545 S CB -0.193 62.969 63.200 -0.063 0.000 0.876 545 S HN 0.335 nan 8.310 nan 0.000 0.448 546 I N 1.246 121.788 120.570 -0.047 0.000 2.353 546 I HA -0.081 4.089 4.170 -0.001 0.000 0.248 546 I C 2.710 178.799 176.117 -0.048 0.000 1.119 546 I CA 0.947 62.234 61.300 -0.022 0.000 1.417 546 I CB -0.433 37.568 38.000 0.001 0.000 1.078 546 I HN 0.367 nan 8.210 nan 0.000 0.421 547 A N 0.555 123.318 122.820 -0.096 0.000 1.873 547 A HA -0.229 4.091 4.320 -0.001 0.000 0.215 547 A C 1.940 179.482 177.584 -0.070 0.000 1.186 547 A CA 2.026 53.993 52.037 -0.116 0.000 0.616 547 A CB -0.596 18.319 19.000 -0.141 0.000 0.823 547 A HN 0.304 nan 8.150 nan 0.000 0.442 548 D N -0.377 119.991 120.400 -0.053 0.000 2.123 548 D HA -0.140 4.500 4.640 -0.001 0.000 0.196 548 D C 1.906 178.191 176.300 -0.025 0.000 0.992 548 D CA 1.368 55.345 54.000 -0.038 0.000 0.833 548 D CB -0.387 40.394 40.800 -0.032 0.000 0.954 548 D HN 0.623 nan 8.370 nan 0.000 0.455 549 E N 0.035 120.225 120.200 -0.017 0.000 2.058 549 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 549 E C 1.615 178.217 176.600 0.003 0.000 0.997 549 E CA 1.112 57.510 56.400 -0.003 0.000 0.801 549 E CB 0.090 29.795 29.700 0.008 0.000 0.746 549 E HN 0.099 nan 8.360 nan 0.000 0.450 550 S N 0.249 115.953 115.700 0.007 0.000 2.593 550 S HA -0.033 4.436 4.470 -0.001 0.000 0.217 550 S C 0.423 175.019 174.600 -0.006 0.000 0.966 550 S CA -0.029 58.182 58.200 0.017 0.000 0.914 550 S CB -0.122 63.112 63.200 0.057 0.000 0.776 550 S HN 0.387 nan 8.310 nan 0.000 0.523 551 N N 1.277 119.964 118.700 -0.022 0.000 2.688 551 N HA -0.183 4.556 4.740 -0.001 0.000 0.258 551 N C -0.540 174.940 175.510 -0.051 0.000 1.016 551 N CA 0.254 53.284 53.050 -0.033 0.000 0.747 551 N CB -0.861 37.613 38.487 -0.022 0.000 0.895 551 N HN 0.321 nan 8.380 nan 0.000 0.543 552 V N -1.827 118.039 119.914 -0.081 0.000 3.040 552 V HA 0.768 4.888 4.120 -0.001 0.000 0.312 552 V C -2.311 173.669 176.094 -0.190 0.000 1.115 552 V CA -1.792 60.429 62.300 -0.133 0.000 0.998 552 V CB 1.676 33.414 31.823 -0.141 0.000 1.042 552 V HN 0.011 nan 8.190 nan 0.000 0.433 553 P HA 0.234 nan 4.420 nan 0.000 0.266 553 P C -2.332 174.730 177.300 -0.396 0.000 1.195 553 P CA -1.047 61.843 63.100 -0.350 0.000 0.768 553 P CB 0.260 31.605 31.700 -0.590 0.000 0.838 554 P HA -0.223 nan 4.420 nan 0.000 0.216 554 P C 1.500 178.710 177.300 -0.150 0.000 1.154 554 P CA 1.742 64.755 63.100 -0.145 0.000 0.865 554 P CB -0.704 30.976 31.700 -0.035 0.000 0.789 555 Y N -1.694 118.574 120.300 -0.053 0.000 2.315 555 Y HA -0.110 4.441 4.550 0.000 0.000 0.288 555 Y C 1.892 177.742 175.900 -0.083 0.000 1.154 555 Y CA 0.536 58.609 58.100 -0.044 0.000 1.229 555 Y CB -1.931 36.520 38.460 -0.015 0.000 0.980 555 Y HN -0.253 nan 8.280 nan 0.000 0.540 556 V N 0.258 119.877 119.914 -0.492 0.000 2.568 556 V HA -0.266 3.853 4.120 -0.001 0.000 0.253 556 V C 2.336 178.246 176.094 -0.307 0.000 1.072 556 V CA 1.542 63.657 62.300 -0.310 0.000 1.084 556 V CB -0.572 31.027 31.823 -0.373 0.000 0.676 556 V HN 0.468 nan 8.190 nan 0.000 0.469 557 V N -1.687 117.920 119.914 -0.512 0.000 2.232 557 V HA 0.034 4.154 4.120 -0.001 0.000 0.239 557 V C 0.539 176.012 176.094 -1.035 0.000 1.040 557 V CA 1.382 63.053 62.300 -1.049 0.000 0.996 557 V CB -0.326 30.907 31.823 -0.983 0.000 0.638 557 V HN 0.392 nan 8.190 nan 0.000 0.453 558 F N 0.007 119.802 119.950 -0.259 0.000 2.596 558 F HA 0.451 4.977 4.527 -0.001 0.000 0.311 558 F C -0.076 175.693 175.800 -0.052 0.000 1.116 558 F CA -1.774 56.126 58.000 -0.166 0.000 0.957 558 F CB 0.911 39.729 39.000 -0.303 0.000 1.250 558 F HN 0.207 nan 8.300 nan 0.000 0.444 559 N N 0.247 119.073 118.700 0.209 0.000 2.317 559 N HA 0.089 4.828 4.740 -0.001 0.000 0.245 559 N C 0.356 175.942 175.510 0.127 0.000 1.294 559 N CA -0.143 53.002 53.050 0.159 0.000 0.924 559 N CB 0.458 39.011 38.487 0.111 0.000 1.186 559 N HN 0.506 nan 8.380 nan 0.000 0.495 560 D N -0.412 120.056 120.400 0.115 0.000 2.144 560 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 560 D C 1.725 178.057 176.300 0.054 0.000 0.984 560 D CA 2.013 56.099 54.000 0.143 0.000 0.834 560 D CB -0.534 40.346 40.800 0.135 0.000 0.955 560 D HN 0.707 nan 8.370 nan 0.000 0.465 561 A N -0.204 122.612 122.820 -0.006 0.000 1.930 561 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 561 A C 2.304 179.841 177.584 -0.079 0.000 1.175 561 A CA 1.844 53.839 52.037 -0.071 0.000 0.627 561 A CB -0.778 18.188 19.000 -0.056 0.000 0.815 561 A HN 0.198 nan 8.150 nan 0.000 0.443 562 T N 0.536 115.064 114.554 -0.043 0.000 2.737 562 T HA -0.062 4.288 4.350 -0.001 0.000 0.265 562 T C 1.820 176.436 174.700 -0.140 0.000 1.038 562 T CA 1.341 63.381 62.100 -0.100 0.000 1.144 562 T CB -0.371 68.449 68.868 -0.081 0.000 0.866 562 T HN 0.367 nan 8.240 nan 0.000 0.434 563 L N 0.341 121.537 121.223 -0.046 0.000 2.042 563 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 563 L C 2.484 179.386 176.870 0.053 0.000 1.076 563 L CA 1.436 56.307 54.840 0.053 0.000 0.749 563 L CB -0.674 41.541 42.059 0.260 0.000 0.893 563 L HN 0.296 nan 8.230 nan 0.000 0.432 564 I N -0.584 119.916 120.570 -0.117 0.000 2.226 564 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 564 I C 1.755 177.718 176.117 -0.257 0.000 1.100 564 I CA 0.589 61.618 61.300 -0.452 0.000 1.374 564 I CB -0.126 37.451 38.000 -0.705 0.000 1.057 564 I HN 0.315 nan 8.210 nan 0.000 0.413 568 E N 0.004 120.241 120.200 0.063 0.000 2.060 568 E HA 0.029 4.379 4.350 -0.001 0.000 0.189 568 E C 0.668 177.293 176.600 0.041 0.000 0.974 568 E CA 0.636 57.076 56.400 0.067 0.000 0.808 568 E CB 0.032 29.750 29.700 0.031 0.000 0.768 568 E HN 0.516 nan 8.360 nan 0.000 0.453 572 I N -0.163 120.429 120.570 0.036 0.000 4.592 572 I HA 0.107 4.277 4.170 -0.001 0.000 0.329 572 I C 0.431 176.573 176.117 0.042 0.000 1.309 572 I CA 0.552 61.879 61.300 0.045 0.000 1.243 572 I CB 0.879 38.905 38.000 0.043 0.000 1.241 572 I HN 0.624 nan 8.210 nan 0.000 0.434 573 T N -2.785 111.789 114.554 0.034 0.000 2.926 573 T HA 0.669 5.019 4.350 -0.001 0.000 0.289 573 T C 1.096 175.815 174.700 0.032 0.000 1.054 573 T CA -0.096 62.023 62.100 0.032 0.000 1.015 573 T CB 2.044 70.927 68.868 0.025 0.000 1.167 573 T HN -0.057 nan 8.240 nan 0.000 0.526 574 A N 1.444 124.284 122.820 0.033 0.000 1.892 574 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 574 A C 2.503 180.102 177.584 0.024 0.000 1.188 574 A CA 2.527 54.584 52.037 0.033 0.000 0.631 574 A CB -1.677 17.341 19.000 0.031 0.000 0.822 574 A HN 0.898 nan 8.150 nan 0.000 0.447 575 S N 0.086 115.797 115.700 0.019 0.000 2.359 575 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 575 S C 1.032 175.637 174.600 0.008 0.000 1.035 575 S CA 1.128 59.336 58.200 0.013 0.000 1.018 575 S CB -0.342 62.865 63.200 0.012 0.000 0.876 575 S HN 0.739 nan 8.310 nan 0.000 0.448 579 S N 0.355 116.048 115.700 -0.012 0.000 2.522 579 S HA 0.090 4.560 4.470 -0.001 0.000 0.227 579 S C 0.741 175.325 174.600 -0.027 0.000 0.986 579 S CA 0.299 58.490 58.200 -0.015 0.000 0.929 579 S CB 0.186 63.378 63.200 -0.012 0.000 0.769 579 S HN 0.077 nan 8.310 nan 0.000 0.529 580 V N 3.590 123.477 119.914 -0.045 0.000 2.461 580 V HA 0.199 4.319 4.120 -0.001 0.000 0.275 580 V C 0.452 176.513 176.094 -0.055 0.000 1.047 580 V CA -1.014 61.244 62.300 -0.070 0.000 0.955 580 V CB 0.806 32.552 31.823 -0.129 0.000 0.988 580 V HN 0.268 nan 8.190 nan 0.000 0.471 581 N N 3.366 122.038 118.700 -0.046 0.000 2.357 581 N HA 0.099 4.838 4.740 -0.001 0.000 0.257 581 N C 1.175 176.676 175.510 -0.015 0.000 1.250 581 N CA 1.662 54.696 53.050 -0.025 0.000 0.862 581 N CB 0.907 39.378 38.487 -0.027 0.000 1.066 581 N HN 1.087 nan 8.380 nan 0.000 0.468 582 G N 1.411 110.226 108.800 0.025 0.000 2.176 582 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 582 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 582 G C -0.377 174.612 174.900 0.149 0.000 0.979 582 G CA 0.357 45.505 45.100 0.080 0.000 0.641 582 G HN 0.563 nan 8.290 nan 0.000 0.530 583 V N 0.981 120.949 119.914 0.091 0.000 2.349 583 V HA 0.768 4.888 4.120 -0.001 0.000 0.284 583 V C 0.867 177.019 176.094 0.096 0.000 1.014 583 V CA -0.071 62.315 62.300 0.143 0.000 0.826 583 V CB 1.065 32.897 31.823 0.014 0.000 1.009 583 V HN 0.735 nan 8.190 nan 0.000 0.431 587 K N 1.400 121.814 120.400 0.024 0.000 2.148 587 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 587 K C 1.977 178.659 176.600 0.138 0.000 1.050 587 K CA 1.387 57.719 56.287 0.074 0.000 0.942 587 K CB -0.078 32.557 32.500 0.226 0.000 0.724 587 K HN 0.013 nan 8.250 nan 0.000 0.446 588 L N 2.041 123.351 121.223 0.144 0.000 2.017 588 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 588 L C 1.955 178.864 176.870 0.066 0.000 1.073 588 L CA 1.810 56.735 54.840 0.142 0.000 0.745 588 L CB -0.296 41.822 42.059 0.098 0.000 0.894 588 L HN 0.123 nan 8.230 nan 0.000 0.432 589 E N -0.851 119.347 120.200 -0.004 0.000 2.058 589 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 589 E C 2.338 178.864 176.600 -0.123 0.000 0.997 589 E CA 1.500 57.871 56.400 -0.049 0.000 0.801 589 E CB -0.103 29.559 29.700 -0.064 0.000 0.746 589 E HN 0.295 nan 8.360 nan 0.000 0.450 590 R N -0.491 119.837 120.500 -0.286 0.000 2.075 590 R HA -0.050 4.290 4.340 -0.001 0.000 0.226 590 R C 1.095 177.047 176.300 -0.581 0.000 1.114 590 R CA 1.349 57.080 56.100 -0.616 0.000 0.972 590 R CB 0.106 29.717 30.300 -1.149 0.000 0.869 590 R HN 0.117 nan 8.270 nan 0.000 0.437 591 F N -2.280 117.710 119.950 0.068 0.000 2.746 591 F HA 0.442 4.969 4.527 -0.001 0.000 0.320 591 F C 1.706 177.728 175.800 0.370 0.000 1.097 591 F CA -0.031 58.077 58.000 0.179 0.000 1.195 591 F CB -0.066 38.937 39.000 0.006 0.000 1.056 591 F HN 0.078 nan 8.300 nan 0.000 0.562 592 G N 0.638 109.668 108.800 0.383 0.000 2.433 592 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 592 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 592 G C 1.784 176.865 174.900 0.302 0.000 1.186 592 G CA 0.874 46.181 45.100 0.344 0.000 0.779 592 G HN 0.242 nan 8.290 nan 0.000 0.543 593 K N 0.815 121.340 120.400 0.209 0.000 2.001 593 K HA -0.128 4.191 4.320 -0.001 0.000 0.214 593 K C 0.230 176.920 176.600 0.151 0.000 1.050 593 K CA 1.789 58.164 56.287 0.147 0.000 0.934 593 K CB -0.674 31.883 32.500 0.096 0.000 0.718 593 K HN 0.261 nan 8.250 nan 0.000 0.443 594 P HA -0.138 nan 4.420 nan 0.000 0.217 594 P C 0.545 177.844 177.300 -0.001 0.000 1.150 594 P CA 1.172 64.299 63.100 0.044 0.000 0.832 594 P CB -0.090 31.607 31.700 -0.006 0.000 0.787 598 L N 1.272 122.513 121.223 0.029 0.000 2.027 598 L HA 0.097 4.436 4.340 -0.001 0.000 0.206 598 L C 2.061 178.977 176.870 0.077 0.000 1.074 598 L CA 2.449 57.303 54.840 0.023 0.000 0.745 598 L CB -0.500 41.531 42.059 -0.046 0.000 0.898 598 L HN 0.519 nan 8.230 nan 0.000 0.433 599 I N -0.834 119.792 120.570 0.092 0.000 2.179 599 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 599 I C 2.615 178.805 176.117 0.123 0.000 1.088 599 I CA 1.181 62.547 61.300 0.110 0.000 1.357 599 I CB -0.350 37.709 38.000 0.098 0.000 1.051 599 I HN 0.212 nan 8.210 nan 0.000 0.409 600 R N 0.761 121.316 120.500 0.091 0.000 2.091 600 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 600 R C 2.417 178.757 176.300 0.068 0.000 1.136 600 R CA 1.614 57.758 56.100 0.072 0.000 0.959 600 R CB -0.526 29.807 30.300 0.055 0.000 0.856 600 R HN 0.394 nan 8.270 nan 0.000 0.437 601 A N 0.478 123.341 122.820 0.072 0.000 1.930 601 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 601 A C 2.020 179.645 177.584 0.069 0.000 1.175 601 A CA 1.214 53.285 52.037 0.057 0.000 0.627 601 A CB -0.688 18.341 19.000 0.049 0.000 0.815 601 A HN 0.379 nan 8.150 nan 0.000 0.443 602 H N 0.532 119.615 119.070 0.022 0.000 2.326 602 H HA -0.117 4.438 4.556 -0.001 0.000 0.301 602 H C 2.158 177.501 175.328 0.026 0.000 1.081 602 H CA 2.492 58.556 56.048 0.026 0.000 1.334 602 H CB -0.142 29.642 29.762 0.038 0.000 1.385 602 H HN 0.370 nan 8.280 nan 0.000 0.504 603 V N -0.729 119.246 119.914 0.102 0.000 2.720 603 V HA -0.118 4.001 4.120 -0.001 0.000 0.256 603 V C 1.241 177.324 176.094 -0.018 0.000 1.082 603 V CA 2.143 64.472 62.300 0.048 0.000 1.101 603 V CB -0.308 31.567 31.823 0.087 0.000 0.693 603 V HN 0.178 nan 8.190 nan 0.000 0.479 604 D N 0.875 121.265 120.400 -0.017 0.000 2.350 604 D HA 0.235 4.875 4.640 -0.001 0.000 0.213 604 D C 1.835 178.104 176.300 -0.051 0.000 1.031 604 D CA 1.048 55.034 54.000 -0.023 0.000 0.861 604 D CB 0.348 41.146 40.800 -0.003 0.000 0.926 604 D HN 0.754 nan 8.370 nan 0.000 0.520 605 G N 1.411 110.151 108.800 -0.101 0.000 2.160 605 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.251 605 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.251 605 G C 0.037 174.898 174.900 -0.064 0.000 1.008 605 G CA 0.170 45.200 45.100 -0.117 0.000 0.724 605 G HN 0.212 nan 8.290 nan 0.000 0.514 606 D N 0.000 120.377 120.400 -0.038 0.000 0.000 606 D HA 0.000 4.640 4.640 -0.001 0.000 0.000 606 D CA 0.000 53.991 54.000 -0.014 0.000 0.000 606 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 606 D HN 0.000 nan 8.370 nan 0.000 0.000