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 3pnw_1_C DATA FIRST_RESID 549 DATA SEQUENCE PMEYAKMWKP GDECFALYWE DNKFYRAEVE ALHSSGMTAV VKFIDYGNYE DATA SEQUENCE EVLLSNIKPI 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 549 P HA 0.000 nan 4.420 nan 0.000 0.216 549 P C 0.000 177.411 177.300 0.185 0.000 1.155 549 P CA 0.000 63.188 63.100 0.148 0.000 0.800 549 P CB 0.000 31.824 31.700 0.206 0.000 0.726 550 M N -0.435 119.252 119.600 0.144 0.000 2.200 550 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 550 M C 1.544 177.894 176.300 0.084 0.000 1.066 550 M CA 2.657 58.026 55.300 0.116 0.000 1.127 550 M CB -1.513 31.138 32.600 0.085 0.000 1.379 550 M HN 0.656 nan 8.290 nan 0.000 0.420 551 E N -1.201 119.027 120.200 0.047 0.000 2.150 551 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 551 E C 1.763 178.250 176.600 -0.187 0.000 0.985 551 E CA 1.730 58.077 56.400 -0.088 0.000 0.814 551 E CB -0.736 28.858 29.700 -0.176 0.000 0.752 551 E HN 0.823 nan 8.360 nan 0.000 0.466 552 Y N 1.272 121.534 120.300 -0.064 0.000 2.365 552 Y HA 0.170 4.720 4.550 -0.000 0.000 0.293 552 Y C 2.718 178.486 175.900 -0.221 0.000 1.119 552 Y CA 0.700 58.714 58.100 -0.145 0.000 1.203 552 Y CB -0.249 38.116 38.460 -0.158 0.000 1.026 552 Y HN 0.137 nan 8.280 nan 0.000 0.549 553 A N 0.830 123.683 122.820 0.055 0.000 2.070 553 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 553 A C 2.245 179.924 177.584 0.159 0.000 1.159 553 A CA 1.872 53.985 52.037 0.127 0.000 0.656 553 A CB -0.971 18.210 19.000 0.303 0.000 0.800 553 A HN 0.391 nan 8.150 nan 0.000 0.453 554 K N -0.489 119.950 120.400 0.066 0.000 2.442 554 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 554 K C 1.507 178.120 176.600 0.021 0.000 1.042 554 K CA 1.573 57.892 56.287 0.053 0.000 0.958 554 K CB -0.884 31.620 32.500 0.007 0.000 0.766 554 K HN 0.690 nan 8.250 nan 0.000 0.474 555 M N -1.765 117.804 119.600 -0.051 0.000 2.371 555 M HA 0.224 4.704 4.480 -0.000 0.000 0.246 555 M C -0.331 175.944 176.300 -0.042 0.000 1.103 555 M CA -0.525 54.729 55.300 -0.077 0.000 1.010 555 M CB 0.316 32.829 32.600 -0.145 0.000 1.457 555 M HN 0.398 nan 8.290 nan 0.000 0.486 556 W N 3.768 125.091 121.300 0.038 0.000 2.223 556 W HA 0.081 4.741 4.660 -0.000 0.000 0.334 556 W C 0.709 177.241 176.519 0.023 0.000 1.334 556 W CA 0.022 57.385 57.345 0.030 0.000 1.246 556 W CB 0.300 29.782 29.460 0.036 0.000 1.184 556 W HN 0.047 nan 8.180 nan 0.000 0.563 557 K N 3.216 123.791 120.400 0.292 0.000 2.480 557 K HA 0.610 4.930 4.320 -0.000 0.000 0.258 557 K C -2.970 173.710 176.600 0.134 0.000 0.990 557 K CA -2.390 53.995 56.287 0.164 0.000 0.857 557 K CB 1.693 34.254 32.500 0.102 0.000 1.384 557 K HN -0.027 nan 8.250 nan 0.000 0.446 558 P HA 0.023 nan 4.420 nan 0.000 0.265 558 P C 0.491 177.824 177.300 0.056 0.000 1.193 558 P CA 1.440 64.578 63.100 0.063 0.000 0.765 558 P CB 0.607 32.339 31.700 0.052 0.000 0.823 559 G N 2.069 110.893 108.800 0.040 0.000 2.254 559 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 559 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 559 G C -0.150 174.770 174.900 0.034 0.000 1.003 559 G CA -0.377 44.740 45.100 0.030 0.000 0.622 559 G HN 0.508 nan 8.290 nan 0.000 0.507 560 D N 2.048 122.492 120.400 0.073 0.000 2.417 560 D HA 0.427 5.067 4.640 -0.000 0.000 0.250 560 D C 0.730 177.048 176.300 0.031 0.000 1.166 560 D CA 0.387 54.459 54.000 0.120 0.000 0.881 560 D CB 0.831 41.825 40.800 0.323 0.000 1.164 560 D HN 0.555 nan 8.370 nan 0.000 0.467 561 E N 0.507 120.713 120.200 0.010 0.000 2.349 561 E HA 0.446 4.796 4.350 -0.000 0.000 0.265 561 E C -0.101 176.432 176.600 -0.111 0.000 1.064 561 E CA -0.439 55.912 56.400 -0.081 0.000 0.886 561 E CB 0.850 30.495 29.700 -0.091 0.000 1.036 561 E HN 0.662 nan 8.360 nan 0.000 0.413 562 C N -0.102 119.039 119.300 -0.265 0.000 3.253 562 C HA 0.574 5.034 4.460 -0.000 0.000 0.362 562 C C -1.622 173.117 174.990 -0.418 0.000 1.487 562 C CA -1.186 57.620 59.018 -0.354 0.000 1.179 562 C CB 0.202 27.600 27.740 -0.569 0.000 1.660 562 C HN 0.544 nan 8.230 nan 0.000 0.438 563 F N 1.798 121.730 119.950 -0.030 0.000 2.411 563 F HA 0.732 5.259 4.527 -0.000 0.000 0.352 563 F C 0.733 176.649 175.800 0.194 0.000 1.123 563 F CA -0.146 57.913 58.000 0.099 0.000 1.044 563 F CB 1.553 40.598 39.000 0.075 0.000 1.135 563 F HN 1.056 nan 8.300 nan 0.000 0.461 564 A N 3.536 126.629 122.820 0.455 0.000 2.337 564 A HA 0.691 5.011 4.320 -0.000 0.000 0.329 564 A C -1.158 176.729 177.584 0.505 0.000 1.146 564 A CA -0.806 51.454 52.037 0.372 0.000 0.800 564 A CB 1.072 20.029 19.000 -0.071 0.000 1.220 564 A HN 0.716 nan 8.150 nan 0.000 0.472 565 L N 2.421 123.699 121.223 0.091 0.000 2.477 565 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 565 L C -0.608 176.374 176.870 0.188 0.000 1.157 565 L CA 0.288 54.894 54.840 -0.390 0.000 0.889 565 L CB -0.143 41.589 42.059 -0.545 0.000 1.158 565 L HN 0.619 nan 8.230 nan 0.000 0.473 566 Y N 6.612 126.902 120.300 -0.017 0.000 2.336 566 Y HA 0.128 4.678 4.550 -0.000 0.000 0.335 566 Y C 0.810 176.616 175.900 -0.156 0.000 1.046 566 Y CA -1.267 56.744 58.100 -0.148 0.000 1.198 566 Y CB 0.702 38.918 38.460 -0.408 0.000 1.182 566 Y HN 0.788 nan 8.280 nan 0.000 0.502 567 W N 4.215 125.310 121.300 -0.342 0.000 2.374 567 W HA -0.166 4.494 4.660 -0.000 0.000 0.288 567 W C 0.872 177.117 176.519 -0.457 0.000 1.218 567 W CA 1.472 58.618 57.345 -0.330 0.000 1.245 567 W CB -0.447 28.881 29.460 -0.219 0.000 1.126 567 W HN 0.703 nan 8.180 nan 0.000 0.545 568 E N 1.482 120.619 120.200 -1.772 0.000 2.107 568 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 568 E C 1.294 177.478 176.600 -0.692 0.000 0.982 568 E CA 1.920 57.377 56.400 -1.572 0.000 0.809 568 E CB -0.030 28.432 29.700 -2.063 0.000 0.756 568 E HN 0.318 nan 8.360 nan 0.000 0.459 569 D N -1.985 118.093 120.400 -0.537 0.000 2.500 569 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 569 D C -0.349 175.856 176.300 -0.160 0.000 1.159 569 D CA -0.250 53.606 54.000 -0.239 0.000 0.828 569 D CB -0.103 40.627 40.800 -0.117 0.000 1.039 569 D HN -0.069 nan 8.370 nan 0.000 0.512 570 N N 0.582 119.170 118.700 -0.187 0.000 2.725 570 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 570 N C -1.094 174.297 175.510 -0.198 0.000 1.031 570 N CA 0.764 53.714 53.050 -0.167 0.000 0.720 570 N CB -0.842 37.581 38.487 -0.107 0.000 0.930 570 N HN 0.476 nan 8.380 nan 0.000 0.543 571 K N -0.368 119.907 120.400 -0.209 0.000 2.395 571 K HA 0.483 4.803 4.320 -0.000 0.000 0.247 571 K C -0.563 175.790 176.600 -0.412 0.000 0.973 571 K CA -0.674 55.443 56.287 -0.283 0.000 0.828 571 K CB 1.204 33.539 32.500 -0.274 0.000 1.272 571 K HN -0.084 nan 8.250 nan 0.000 0.439 572 F N 1.528 121.298 119.950 -0.300 0.000 2.404 572 F HA 0.351 4.878 4.527 -0.000 0.000 0.345 572 F C -0.315 175.246 175.800 -0.398 0.000 1.110 572 F CA -0.089 57.808 58.000 -0.172 0.000 1.130 572 F CB 0.610 39.507 39.000 -0.171 0.000 1.129 572 F HN 0.316 nan 8.300 nan 0.000 0.500 573 Y N 0.244 120.817 120.300 0.456 0.000 2.545 573 Y HA 0.649 5.199 4.550 -0.000 0.000 0.348 573 Y C 0.435 176.717 175.900 0.636 0.000 1.002 573 Y CA -1.545 56.820 58.100 0.442 0.000 1.039 573 Y CB 0.942 39.576 38.460 0.291 0.000 1.271 573 Y HN 0.538 nan 8.280 nan 0.000 0.467 574 R N 1.043 121.958 120.500 0.690 0.000 2.502 574 R HA 0.620 4.960 4.340 -0.000 0.000 0.292 574 R C -0.427 175.981 176.300 0.181 0.000 0.998 574 R CA 0.457 56.778 56.100 0.369 0.000 1.056 574 R CB -0.932 29.501 30.300 0.221 0.000 0.939 574 R HN 1.020 nan 8.270 nan 0.000 0.411 575 A N 1.203 123.977 122.820 -0.077 0.000 2.479 575 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 575 A C -0.656 176.772 177.584 -0.260 0.000 1.121 575 A CA -0.540 51.302 52.037 -0.326 0.000 0.743 575 A CB 1.542 20.116 19.000 -0.709 0.000 1.323 575 A HN 0.907 nan 8.150 nan 0.000 0.415 576 E N 0.682 120.725 120.200 -0.261 0.000 2.199 576 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 576 E C -1.341 175.150 176.600 -0.182 0.000 0.899 576 E CA -0.626 55.665 56.400 -0.181 0.000 0.772 576 E CB 1.702 31.327 29.700 -0.126 0.000 1.155 576 E HN 0.427 nan 8.360 nan 0.000 0.408 577 V N 4.901 124.733 119.914 -0.137 0.000 2.521 577 V HA 0.019 4.139 4.120 -0.000 0.000 0.286 577 V C 0.857 176.937 176.094 -0.024 0.000 1.034 577 V CA 0.148 62.388 62.300 -0.100 0.000 1.045 577 V CB 1.077 32.864 31.823 -0.060 0.000 0.974 577 V HN 0.808 nan 8.190 nan 0.000 0.480 578 E N 2.882 123.085 120.200 0.006 0.000 2.175 578 E HA 0.410 4.760 4.350 -0.000 0.000 0.195 578 E C 0.486 177.128 176.600 0.069 0.000 0.934 578 E CA 0.913 57.354 56.400 0.068 0.000 0.870 578 E CB 0.974 30.768 29.700 0.156 0.000 0.838 578 E HN 0.779 nan 8.360 nan 0.000 0.474 579 A N 0.485 123.344 122.820 0.066 0.000 2.612 579 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 579 A C -1.543 176.085 177.584 0.073 0.000 1.075 579 A CA -0.640 51.435 52.037 0.065 0.000 0.680 579 A CB 0.908 19.945 19.000 0.061 0.000 1.279 579 A HN 0.054 nan 8.150 nan 0.000 0.411 580 L N 2.259 123.528 121.223 0.075 0.000 2.322 580 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 580 L C 0.192 177.123 176.870 0.101 0.000 1.014 580 L CA -0.740 54.159 54.840 0.098 0.000 0.815 580 L CB 1.672 43.788 42.059 0.095 0.000 1.247 580 L HN 0.845 nan 8.230 nan 0.000 0.421 581 H N 1.509 120.604 119.070 0.042 0.000 2.652 581 H HA 0.022 4.578 4.556 -0.000 0.000 0.349 581 H C 0.987 176.335 175.328 0.034 0.000 1.099 581 H CA 0.464 56.533 56.048 0.035 0.000 1.417 581 H CB 1.780 31.562 29.762 0.034 0.000 1.457 581 H HN 0.831 nan 8.280 nan 0.000 0.568 582 S N 1.961 117.487 115.700 -0.288 0.000 2.440 582 S HA -0.214 4.256 4.470 -0.000 0.000 0.238 582 S C 2.091 176.718 174.600 0.045 0.000 1.010 582 S CA 1.215 59.343 58.200 -0.121 0.000 0.972 582 S CB -0.352 62.730 63.200 -0.197 0.000 0.774 582 S HN 0.653 nan 8.310 nan 0.000 0.501 583 S N 0.913 116.769 115.700 0.261 0.000 2.453 583 S HA 0.289 4.759 4.470 -0.000 0.000 0.231 583 S C 1.833 176.528 174.600 0.159 0.000 1.005 583 S CA 0.773 59.125 58.200 0.254 0.000 0.949 583 S CB -1.130 62.269 63.200 0.332 0.000 0.774 583 S HN 1.591 nan 8.310 nan 0.000 0.510 584 G N 0.773 109.672 108.800 0.164 0.000 2.162 584 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.260 584 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.260 584 G C 0.544 175.511 174.900 0.112 0.000 0.976 584 G CA 0.661 45.833 45.100 0.120 0.000 0.655 584 G HN 0.557 nan 8.290 nan 0.000 0.533 585 M N 0.152 119.814 119.600 0.103 0.000 2.461 585 M HA 0.257 4.737 4.480 -0.000 0.000 0.255 585 M C 1.151 177.483 176.300 0.052 0.000 1.137 585 M CA 1.552 56.889 55.300 0.063 0.000 1.086 585 M CB 0.816 33.429 32.600 0.020 0.000 1.356 585 M HN 0.496 nan 8.290 nan 0.000 0.487 586 T N -2.125 112.465 114.554 0.060 0.000 2.843 586 T HA 0.860 5.210 4.350 -0.000 0.000 0.302 586 T C -1.244 173.507 174.700 0.085 0.000 1.232 586 T CA -0.952 61.175 62.100 0.044 0.000 1.009 586 T CB 2.272 71.121 68.868 -0.031 0.000 1.254 586 T HN 0.050 nan 8.240 nan 0.000 0.504 587 A N 0.848 123.701 122.820 0.056 0.000 2.475 587 A HA 0.765 5.085 4.320 -0.000 0.000 0.301 587 A C -0.762 176.851 177.584 0.048 0.000 1.059 587 A CA -0.835 51.233 52.037 0.050 0.000 0.710 587 A CB 1.847 20.841 19.000 -0.009 0.000 1.288 587 A HN 0.943 nan 8.150 nan 0.000 0.408 588 V N 2.286 122.241 119.914 0.067 0.000 2.461 588 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 588 V C 0.323 176.442 176.094 0.041 0.000 1.047 588 V CA -0.058 62.294 62.300 0.088 0.000 0.955 588 V CB 0.961 32.859 31.823 0.126 0.000 0.988 588 V HN 1.027 nan 8.190 nan 0.000 0.471 589 V N 2.514 122.428 119.914 -0.001 0.000 2.919 589 V HA 0.694 4.814 4.120 -0.000 0.000 0.316 589 V C -0.478 175.501 176.094 -0.193 0.000 1.077 589 V CA -1.106 61.096 62.300 -0.162 0.000 0.977 589 V CB 1.920 33.526 31.823 -0.361 0.000 1.039 589 V HN 0.788 nan 8.190 nan 0.000 0.441 590 K N 2.476 122.670 120.400 -0.344 0.000 2.425 590 K HA 0.498 4.818 4.320 -0.000 0.000 0.259 590 K C -1.458 174.911 176.600 -0.384 0.000 0.978 590 K CA -0.611 55.380 56.287 -0.494 0.000 0.883 590 K CB 0.950 33.039 32.500 -0.685 0.000 1.110 590 K HN 0.671 nan 8.250 nan 0.000 0.436 591 F N 4.708 124.543 119.950 -0.192 0.000 2.543 591 F HA 0.079 4.606 4.527 -0.000 0.000 0.375 591 F C 1.624 177.348 175.800 -0.127 0.000 1.075 591 F CA -0.006 57.918 58.000 -0.127 0.000 1.225 591 F CB 0.440 39.334 39.000 -0.175 0.000 1.099 591 F HN 0.524 nan 8.300 nan 0.000 0.561 592 I N 1.904 122.514 120.570 0.066 0.000 2.315 592 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 592 I C 1.659 177.757 176.117 -0.031 0.000 1.117 592 I CA 1.087 62.382 61.300 -0.008 0.000 1.404 592 I CB -0.160 37.838 38.000 -0.003 0.000 1.071 592 I HN 0.604 nan 8.210 nan 0.000 0.419 593 D N -0.014 120.375 120.400 -0.018 0.000 2.137 593 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 593 D C 1.571 177.620 176.300 -0.418 0.000 0.970 593 D CA 1.619 55.497 54.000 -0.204 0.000 0.837 593 D CB 0.069 40.759 40.800 -0.184 0.000 0.981 593 D HN 0.381 nan 8.370 nan 0.000 0.475 594 Y N -0.608 119.630 120.300 -0.103 0.000 2.445 594 Y HA 0.300 4.850 4.550 -0.000 0.000 0.247 594 Y C 1.665 177.520 175.900 -0.074 0.000 1.129 594 Y CA 0.175 58.207 58.100 -0.112 0.000 1.251 594 Y CB 1.025 39.366 38.460 -0.199 0.000 1.176 594 Y HN -0.006 nan 8.280 nan 0.000 0.522 595 G N 1.363 110.184 108.800 0.034 0.000 2.153 595 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 595 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 595 G C -0.242 174.648 174.900 -0.017 0.000 0.994 595 G CA 0.241 45.325 45.100 -0.026 0.000 0.698 595 G HN 0.460 nan 8.290 nan 0.000 0.521 596 N N 0.137 118.873 118.700 0.059 0.000 2.488 596 N HA 0.373 5.113 4.740 -0.000 0.000 0.274 596 N C -0.541 175.072 175.510 0.172 0.000 1.111 596 N CA -0.286 52.855 53.050 0.152 0.000 0.974 596 N CB 0.866 39.433 38.487 0.133 0.000 1.089 596 N HN 0.171 nan 8.380 nan 0.000 0.465 597 Y N 0.622 121.037 120.300 0.193 0.000 2.316 597 Y HA 0.270 4.821 4.550 0.000 0.000 0.331 597 Y C 0.687 176.726 175.900 0.233 0.000 1.083 597 Y CA -0.154 58.050 58.100 0.172 0.000 1.206 597 Y CB 0.943 39.464 38.460 0.102 0.000 1.195 597 Y HN 0.408 nan 8.280 nan 0.000 0.497 598 E N 1.454 121.884 120.200 0.384 0.000 2.393 598 E HA 0.210 4.560 4.350 -0.000 0.000 0.273 598 E C -1.386 175.351 176.600 0.228 0.000 0.918 598 E CA -1.081 55.532 56.400 0.356 0.000 0.773 598 E CB 2.462 32.506 29.700 0.574 0.000 1.275 598 E HN 0.642 nan 8.360 nan 0.000 0.451 599 E N 1.248 121.546 120.200 0.164 0.000 2.227 599 E HA 0.408 4.758 4.350 -0.000 0.000 0.282 599 E C -0.754 175.917 176.600 0.118 0.000 1.015 599 E CA -0.659 55.804 56.400 0.106 0.000 0.823 599 E CB 1.197 30.928 29.700 0.051 0.000 1.081 599 E HN 0.337 nan 8.360 nan 0.000 0.396 600 V N 1.838 121.806 119.914 0.090 0.000 2.962 600 V HA 0.485 4.605 4.120 -0.000 0.000 0.313 600 V C -0.328 175.800 176.094 0.057 0.000 1.099 600 V CA -1.174 61.182 62.300 0.092 0.000 0.971 600 V CB 1.358 33.248 31.823 0.112 0.000 1.028 600 V HN 0.655 nan 8.190 nan 0.000 0.430 601 L N 2.933 124.195 121.223 0.064 0.000 2.485 601 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 601 L C 1.657 178.572 176.870 0.075 0.000 1.207 601 L CA -0.213 54.665 54.840 0.063 0.000 0.855 601 L CB 0.490 42.592 42.059 0.071 0.000 1.114 601 L HN 0.731 nan 8.230 nan 0.000 0.485 602 L N 1.645 122.920 121.223 0.086 0.000 2.127 602 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 602 L C 2.573 179.542 176.870 0.166 0.000 1.089 602 L CA 1.530 56.442 54.840 0.119 0.000 0.757 602 L CB -0.391 41.778 42.059 0.184 0.000 0.899 602 L HN 0.935 nan 8.230 nan 0.000 0.434 603 S N -1.050 114.742 115.700 0.153 0.000 2.474 603 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 603 S C 1.340 176.059 174.600 0.198 0.000 0.997 603 S CA 0.800 59.100 58.200 0.167 0.000 0.949 603 S CB -0.306 62.973 63.200 0.131 0.000 0.766 603 S HN 0.427 nan 8.310 nan 0.000 0.517 604 N N 1.038 119.858 118.700 0.201 0.000 2.276 604 N HA 0.396 5.136 4.740 -0.000 0.000 0.212 604 N C -0.557 175.168 175.510 0.358 0.000 1.127 604 N CA 0.036 53.269 53.050 0.305 0.000 0.834 604 N CB 0.225 38.831 38.487 0.198 0.000 1.014 604 N HN 0.519 nan 8.380 nan 0.000 0.491 605 I N 0.600 121.283 120.570 0.189 0.000 2.412 605 I HA 0.279 4.448 4.170 -0.000 0.000 0.296 605 I C 0.166 176.358 176.117 0.124 0.000 0.987 605 I CA -0.497 60.814 61.300 0.019 0.000 1.180 605 I CB 1.552 39.269 38.000 -0.472 0.000 1.340 605 I HN -0.321 nan 8.210 nan 0.000 0.455 606 K N 6.144 126.604 120.400 0.100 0.000 2.385 606 K HA 0.548 4.868 4.320 -0.000 0.000 0.248 606 K C -2.663 174.095 176.600 0.264 0.000 0.955 606 K CA -1.706 54.679 56.287 0.164 0.000 0.816 606 K CB 2.439 34.898 32.500 -0.069 0.000 1.250 606 K HN 0.206 nan 8.250 nan 0.000 0.434 607 P HA 0.136 nan 4.420 nan 0.000 0.277 607 P C -0.100 177.239 177.300 0.066 0.000 1.240 607 P CA -0.541 62.714 63.100 0.259 0.000 0.798 607 P CB 0.436 32.234 31.700 0.163 0.000 0.979 608 I N 0.000 120.496 120.570 -0.123 0.000 2.984 608 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 608 I CA 0.000 61.136 61.300 -0.274 0.000 1.566 608 I CB 0.000 37.850 38.000 -0.250 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494