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_O DATA FIRST_RESID 548 DATA SEQUENCE IPMEYAKMWK PGDECFALYW EDNKFYRAEV EALHSSGMTA VVKFIDYGNY DATA SEQUENCE EEVLLSNIKP I 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 548 I HA 0.000 nan 4.170 nan 0.000 0.288 548 I C 0.000 176.187 176.117 0.117 0.000 1.063 548 I CA 0.000 61.329 61.300 0.048 0.000 1.566 548 I CB 0.000 38.092 38.000 0.153 0.000 1.214 549 P HA 0.491 nan 4.420 nan 0.000 0.271 549 P C 1.794 179.203 177.300 0.181 0.000 1.228 549 P CA 0.735 63.930 63.100 0.158 0.000 0.797 549 P CB 0.567 32.391 31.700 0.207 0.000 0.914 550 M N 0.253 119.934 119.600 0.134 0.000 2.539 550 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 550 M C 1.534 177.887 176.300 0.087 0.000 1.069 550 M CA 2.371 57.739 55.300 0.113 0.000 1.081 550 M CB -1.714 30.935 32.600 0.083 0.000 1.412 550 M HN 0.682 nan 8.290 nan 0.000 0.482 551 E N -2.682 117.561 120.200 0.072 0.000 2.340 551 E HA 0.001 4.351 4.350 -0.000 0.000 0.198 551 E C 1.428 177.931 176.600 -0.162 0.000 0.961 551 E CA 0.703 57.072 56.400 -0.052 0.000 0.905 551 E CB -0.396 29.232 29.700 -0.119 0.000 0.884 551 E HN 0.760 nan 8.360 nan 0.000 0.491 552 Y N 1.412 121.687 120.300 -0.042 0.000 2.420 552 Y HA 0.233 4.783 4.550 -0.000 0.000 0.292 552 Y C 2.601 178.399 175.900 -0.170 0.000 1.119 552 Y CA 0.620 58.651 58.100 -0.114 0.000 1.229 552 Y CB -0.098 38.285 38.460 -0.130 0.000 1.026 552 Y HN 0.172 nan 8.280 nan 0.000 0.554 553 A N 1.065 123.949 122.820 0.105 0.000 1.978 553 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 553 A C 2.331 180.014 177.584 0.166 0.000 1.170 553 A CA 2.233 54.388 52.037 0.196 0.000 0.636 553 A CB -1.058 18.119 19.000 0.295 0.000 0.810 553 A HN 0.399 nan 8.150 nan 0.000 0.448 554 K N -0.466 119.978 120.400 0.072 0.000 2.360 554 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 554 K C 1.639 178.252 176.600 0.022 0.000 1.046 554 K CA 1.888 58.203 56.287 0.047 0.000 0.940 554 K CB -0.952 31.545 32.500 -0.006 0.000 0.748 554 K HN 0.707 nan 8.250 nan 0.000 0.465 555 M N -1.848 117.723 119.600 -0.049 0.000 2.441 555 M HA 0.188 4.668 4.480 -0.000 0.000 0.244 555 M C -0.276 175.990 176.300 -0.057 0.000 1.122 555 M CA -0.475 54.776 55.300 -0.082 0.000 1.041 555 M CB 0.228 32.740 32.600 -0.146 0.000 1.438 555 M HN 0.406 nan 8.290 nan 0.000 0.484 556 W N 3.898 125.230 121.300 0.054 0.000 2.322 556 W HA 0.057 4.717 4.660 -0.000 0.000 0.328 556 W C 0.590 177.132 176.519 0.039 0.000 1.395 556 W CA -0.070 57.304 57.345 0.049 0.000 1.267 556 W CB 0.208 29.701 29.460 0.055 0.000 1.259 556 W HN 0.068 nan 8.180 nan 0.000 0.560 557 K N 3.614 124.190 120.400 0.293 0.000 2.395 557 K HA 0.634 4.954 4.320 -0.000 0.000 0.247 557 K C -2.895 173.797 176.600 0.155 0.000 0.973 557 K CA -2.501 53.889 56.287 0.173 0.000 0.828 557 K CB 1.615 34.180 32.500 0.109 0.000 1.272 557 K HN -0.025 nan 8.250 nan 0.000 0.439 558 P HA -0.010 nan 4.420 nan 0.000 0.264 558 P C 0.556 177.900 177.300 0.073 0.000 1.183 558 P CA 1.296 64.443 63.100 0.078 0.000 0.763 558 P CB 0.568 32.305 31.700 0.062 0.000 0.807 559 G N 1.703 110.538 108.800 0.059 0.000 2.234 559 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.235 559 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.235 559 G C -0.109 174.830 174.900 0.064 0.000 0.997 559 G CA -0.332 44.798 45.100 0.050 0.000 0.623 559 G HN 0.510 nan 8.290 nan 0.000 0.514 560 D N 2.096 122.561 120.400 0.109 0.000 2.424 560 D HA 0.422 5.062 4.640 -0.000 0.000 0.244 560 D C 0.606 176.968 176.300 0.104 0.000 1.134 560 D CA 0.283 54.385 54.000 0.170 0.000 0.881 560 D CB 0.706 41.728 40.800 0.369 0.000 1.191 560 D HN 0.345 nan 8.370 nan 0.000 0.445 561 E N 0.747 121.012 120.200 0.107 0.000 2.301 561 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 561 E C 0.077 176.733 176.600 0.093 0.000 1.030 561 E CA -0.376 56.049 56.400 0.041 0.000 0.852 561 E CB 1.460 31.178 29.700 0.030 0.000 1.060 561 E HN 0.616 nan 8.360 nan 0.000 0.401 562 C N 0.443 119.721 119.300 -0.037 0.000 3.276 562 C HA 0.666 5.126 4.460 -0.000 0.000 0.370 562 C C -1.293 173.670 174.990 -0.045 0.000 1.624 562 C CA -1.046 57.965 59.018 -0.012 0.000 1.179 562 C CB 0.432 27.945 27.740 -0.379 0.000 1.909 562 C HN 0.564 nan 8.230 nan 0.000 0.434 563 F N 1.643 121.573 119.950 -0.035 0.000 2.426 563 F HA 0.711 5.238 4.527 -0.000 0.000 0.348 563 F C 0.683 176.588 175.800 0.175 0.000 1.124 563 F CA 0.189 58.238 58.000 0.081 0.000 1.008 563 F CB 1.765 40.785 39.000 0.035 0.000 1.139 563 F HN 1.049 nan 8.300 nan 0.000 0.452 564 A N 3.887 126.949 122.820 0.403 0.000 2.337 564 A HA 0.701 5.021 4.320 -0.000 0.000 0.329 564 A C -1.243 176.740 177.584 0.664 0.000 1.146 564 A CA -0.775 51.516 52.037 0.424 0.000 0.800 564 A CB 1.103 20.111 19.000 0.014 0.000 1.220 564 A HN 0.754 nan 8.150 nan 0.000 0.472 565 L N 2.053 123.483 121.223 0.345 0.000 2.410 565 L HA 0.270 4.610 4.340 -0.000 0.000 0.273 565 L C -0.663 176.359 176.870 0.254 0.000 1.144 565 L CA 0.152 54.910 54.840 -0.135 0.000 0.863 565 L CB 0.096 41.912 42.059 -0.406 0.000 1.140 565 L HN 0.635 nan 8.230 nan 0.000 0.463 566 Y N 6.425 126.735 120.300 0.016 0.000 2.336 566 Y HA 0.128 4.678 4.550 -0.000 0.000 0.335 566 Y C 0.786 176.607 175.900 -0.133 0.000 1.046 566 Y CA -0.890 57.134 58.100 -0.126 0.000 1.198 566 Y CB 0.766 39.013 38.460 -0.355 0.000 1.182 566 Y HN 0.774 nan 8.280 nan 0.000 0.502 567 W N 3.985 125.006 121.300 -0.465 0.000 2.358 567 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 567 W C 1.225 177.495 176.519 -0.415 0.000 1.208 567 W CA 1.502 58.623 57.345 -0.373 0.000 1.274 567 W CB -0.770 28.506 29.460 -0.306 0.000 1.138 567 W HN 0.689 nan 8.180 nan 0.000 0.515 568 E N 1.938 121.074 120.200 -1.774 0.000 2.097 568 E HA -0.274 4.075 4.350 -0.000 0.000 0.196 568 E C 1.444 177.724 176.600 -0.533 0.000 1.000 568 E CA 2.845 58.404 56.400 -1.401 0.000 0.804 568 E CB -0.245 28.483 29.700 -1.620 0.000 0.740 568 E HN 0.442 nan 8.360 nan 0.000 0.454 569 D N -2.300 117.878 120.400 -0.370 0.000 2.474 569 D HA 0.057 4.697 4.640 -0.000 0.000 0.213 569 D C -0.205 176.041 176.300 -0.090 0.000 1.120 569 D CA -0.135 53.782 54.000 -0.139 0.000 0.836 569 D CB -0.015 40.773 40.800 -0.021 0.000 1.019 569 D HN 0.059 nan 8.370 nan 0.000 0.507 570 N N 0.631 119.260 118.700 -0.117 0.000 2.754 570 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 570 N C -0.782 174.629 175.510 -0.166 0.000 1.093 570 N CA 0.789 53.763 53.050 -0.126 0.000 0.699 570 N CB -0.709 37.729 38.487 -0.081 0.000 1.016 570 N HN 0.483 nan 8.380 nan 0.000 0.552 571 K N -0.294 120.028 120.400 -0.130 0.000 2.340 571 K HA 0.513 4.833 4.320 -0.000 0.000 0.244 571 K C -0.292 176.163 176.600 -0.241 0.000 0.973 571 K CA -0.534 55.653 56.287 -0.168 0.000 0.828 571 K CB 1.000 33.431 32.500 -0.114 0.000 1.226 571 K HN -0.126 nan 8.250 nan 0.000 0.437 572 F N 1.198 121.095 119.950 -0.088 0.000 2.404 572 F HA 0.367 4.894 4.527 -0.000 0.000 0.339 572 F C -0.298 175.450 175.800 -0.086 0.000 1.105 572 F CA -0.238 57.818 58.000 0.094 0.000 1.087 572 F CB 0.728 39.843 39.000 0.192 0.000 1.143 572 F HN 0.323 nan 8.300 nan 0.000 0.491 573 Y N -0.066 120.549 120.300 0.525 0.000 2.512 573 Y HA 0.634 5.184 4.550 -0.000 0.000 0.348 573 Y C 0.407 176.311 175.900 0.006 0.000 0.990 573 Y CA -1.592 56.671 58.100 0.271 0.000 1.033 573 Y CB 1.006 39.540 38.460 0.122 0.000 1.259 573 Y HN 0.554 nan 8.280 nan 0.000 0.461 574 R N 1.131 121.451 120.500 -0.299 0.000 2.480 574 R HA 0.575 4.915 4.340 -0.000 0.000 0.303 574 R C -0.397 175.784 176.300 -0.198 0.000 0.985 574 R CA 0.515 56.267 56.100 -0.579 0.000 1.051 574 R CB -1.065 28.942 30.300 -0.489 0.000 0.935 574 R HN 0.978 nan 8.270 nan 0.000 0.410 575 A N 1.415 124.055 122.820 -0.299 0.000 2.485 575 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 575 A C -0.578 176.830 177.584 -0.293 0.000 1.147 575 A CA -0.559 51.242 52.037 -0.394 0.000 0.750 575 A CB 1.508 20.064 19.000 -0.739 0.000 1.331 575 A HN 0.894 nan 8.150 nan 0.000 0.419 576 E N 0.480 120.510 120.200 -0.284 0.000 2.199 576 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 576 E C -1.370 175.125 176.600 -0.175 0.000 0.899 576 E CA -0.645 55.647 56.400 -0.179 0.000 0.772 576 E CB 1.675 31.298 29.700 -0.128 0.000 1.155 576 E HN 0.413 nan 8.360 nan 0.000 0.408 577 V N 4.707 124.553 119.914 -0.113 0.000 2.479 577 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 577 V C 0.988 177.076 176.094 -0.010 0.000 1.031 577 V CA 0.419 62.674 62.300 -0.075 0.000 1.038 577 V CB 0.809 32.622 31.823 -0.017 0.000 0.981 577 V HN 0.865 nan 8.190 nan 0.000 0.478 578 E N 4.590 124.797 120.200 0.011 0.000 2.132 578 E HA 0.396 4.746 4.350 -0.000 0.000 0.193 578 E C 0.557 177.200 176.600 0.071 0.000 0.951 578 E CA 0.937 57.380 56.400 0.073 0.000 0.843 578 E CB 0.510 30.309 29.700 0.165 0.000 0.807 578 E HN 0.822 nan 8.360 nan 0.000 0.467 579 A N 0.371 123.231 122.820 0.066 0.000 2.549 579 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 579 A C -1.560 176.068 177.584 0.073 0.000 1.061 579 A CA -0.800 51.276 52.037 0.064 0.000 0.690 579 A CB 1.053 20.089 19.000 0.061 0.000 1.287 579 A HN 0.163 nan 8.150 nan 0.000 0.402 580 L N 2.816 124.085 121.223 0.076 0.000 2.307 580 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 580 L C 0.343 177.274 176.870 0.102 0.000 1.023 580 L CA -0.780 54.120 54.840 0.100 0.000 0.810 580 L CB 1.444 43.564 42.059 0.101 0.000 1.231 580 L HN 0.827 nan 8.230 nan 0.000 0.423 581 H N 1.632 120.726 119.070 0.040 0.000 2.629 581 H HA 0.018 4.574 4.556 -0.000 0.000 0.357 581 H C 1.002 176.350 175.328 0.033 0.000 1.121 581 H CA 0.459 56.526 56.048 0.032 0.000 1.406 581 H CB 1.813 31.593 29.762 0.030 0.000 1.456 581 H HN 0.832 nan 8.280 nan 0.000 0.579 582 S N 1.904 117.439 115.700 -0.275 0.000 2.440 582 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 582 S C 2.108 176.752 174.600 0.072 0.000 1.010 582 S CA 1.301 59.439 58.200 -0.102 0.000 0.972 582 S CB -0.145 62.947 63.200 -0.180 0.000 0.774 582 S HN 0.516 nan 8.310 nan 0.000 0.501 583 S N 0.417 116.304 115.700 0.311 0.000 2.461 583 S HA 0.310 4.780 4.470 -0.000 0.000 0.228 583 S C 1.599 176.295 174.600 0.161 0.000 1.005 583 S CA 0.997 59.355 58.200 0.263 0.000 0.942 583 S CB -0.854 62.536 63.200 0.317 0.000 0.776 583 S HN 1.355 nan 8.310 nan 0.000 0.514 584 G N -1.064 107.839 108.800 0.171 0.000 2.179 584 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 584 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 584 G C 0.907 175.868 174.900 0.103 0.000 0.977 584 G CA 0.791 45.964 45.100 0.122 0.000 0.641 584 G HN 0.935 nan 8.290 nan 0.000 0.533 585 M N -0.699 118.946 119.600 0.076 0.000 2.501 585 M HA 0.616 5.096 4.480 -0.000 0.000 0.261 585 M C 1.362 177.680 176.300 0.029 0.000 1.129 585 M CA 2.305 57.629 55.300 0.039 0.000 1.126 585 M CB -0.473 32.124 32.600 -0.005 0.000 1.359 585 M HN 1.507 nan 8.290 nan 0.000 0.471 586 T N -3.498 111.073 114.554 0.028 0.000 2.841 586 T HA 0.860 5.210 4.350 -0.000 0.000 0.296 586 T C -0.790 173.951 174.700 0.068 0.000 1.166 586 T CA -0.278 61.833 62.100 0.018 0.000 1.007 586 T CB 1.405 70.238 68.868 -0.060 0.000 1.253 586 T HN 1.643 nan 8.240 nan 0.000 0.511 587 A N 0.794 123.641 122.820 0.045 0.000 2.520 587 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 587 A C -0.821 176.785 177.584 0.036 0.000 1.051 587 A CA -0.803 51.262 52.037 0.046 0.000 0.690 587 A CB 1.659 20.659 19.000 -0.000 0.000 1.281 587 A HN 0.938 nan 8.150 nan 0.000 0.402 588 V N 2.055 122.004 119.914 0.058 0.000 2.583 588 V HA 0.530 4.650 4.120 -0.000 0.000 0.287 588 V C 0.360 176.468 176.094 0.025 0.000 1.051 588 V CA 0.047 62.390 62.300 0.072 0.000 1.010 588 V CB 1.039 32.930 31.823 0.113 0.000 0.988 588 V HN 1.255 nan 8.190 nan 0.000 0.478 589 V N 2.000 121.901 119.914 -0.023 0.000 2.962 589 V HA 0.683 4.803 4.120 -0.000 0.000 0.313 589 V C -0.670 175.275 176.094 -0.249 0.000 1.099 589 V CA -1.136 61.057 62.300 -0.179 0.000 0.971 589 V CB 2.027 33.630 31.823 -0.367 0.000 1.028 589 V HN 0.795 nan 8.190 nan 0.000 0.430 590 K N 2.364 122.535 120.400 -0.381 0.000 2.265 590 K HA 0.532 4.852 4.320 -0.000 0.000 0.267 590 K C -1.503 174.826 176.600 -0.452 0.000 0.994 590 K CA -0.613 55.349 56.287 -0.542 0.000 0.860 590 K CB 1.032 33.110 32.500 -0.703 0.000 1.099 590 K HN 0.667 nan 8.250 nan 0.000 0.448 591 F N 4.795 124.619 119.950 -0.210 0.000 2.467 591 F HA 0.128 4.655 4.527 -0.000 0.000 0.362 591 F C 1.613 177.302 175.800 -0.184 0.000 1.090 591 F CA -0.138 57.763 58.000 -0.165 0.000 1.202 591 F CB 0.493 39.393 39.000 -0.167 0.000 1.113 591 F HN 0.528 nan 8.300 nan 0.000 0.541 592 I N 1.952 122.512 120.570 -0.017 0.000 2.315 592 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 592 I C 1.695 177.741 176.117 -0.119 0.000 1.117 592 I CA 1.225 62.470 61.300 -0.090 0.000 1.404 592 I CB -0.135 37.801 38.000 -0.106 0.000 1.071 592 I HN 0.625 nan 8.210 nan 0.000 0.419 593 D N -0.098 120.208 120.400 -0.156 0.000 2.137 593 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 593 D C 1.624 177.604 176.300 -0.532 0.000 0.970 593 D CA 1.578 55.356 54.000 -0.369 0.000 0.837 593 D CB 0.081 40.600 40.800 -0.468 0.000 0.981 593 D HN 0.364 nan 8.370 nan 0.000 0.475 594 Y N -0.416 119.806 120.300 -0.129 0.000 2.442 594 Y HA 0.285 4.835 4.550 -0.000 0.000 0.250 594 Y C 1.747 177.599 175.900 -0.080 0.000 1.113 594 Y CA 0.250 58.272 58.100 -0.129 0.000 1.273 594 Y CB 0.844 39.172 38.460 -0.220 0.000 1.138 594 Y HN 0.015 nan 8.280 nan 0.000 0.522 595 G N 1.206 110.022 108.800 0.026 0.000 2.148 595 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 595 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 595 G C -0.160 174.721 174.900 -0.032 0.000 0.981 595 G CA 0.233 45.312 45.100 -0.034 0.000 0.670 595 G HN 0.454 nan 8.290 nan 0.000 0.528 596 N N 0.158 118.898 118.700 0.067 0.000 2.488 596 N HA 0.371 5.111 4.740 -0.000 0.000 0.274 596 N C -0.483 175.124 175.510 0.163 0.000 1.111 596 N CA -0.289 52.858 53.050 0.163 0.000 0.974 596 N CB 0.903 39.509 38.487 0.199 0.000 1.089 596 N HN 0.178 nan 8.380 nan 0.000 0.465 597 Y N 0.572 120.991 120.300 0.197 0.000 2.304 597 Y HA 0.259 4.809 4.550 -0.000 0.000 0.328 597 Y C 0.706 176.742 175.900 0.227 0.000 1.123 597 Y CA -0.025 58.173 58.100 0.164 0.000 1.218 597 Y CB 0.925 39.439 38.460 0.091 0.000 1.207 597 Y HN 0.413 nan 8.280 nan 0.000 0.495 598 E N 1.381 121.792 120.200 0.352 0.000 2.408 598 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 598 E C -1.404 175.316 176.600 0.200 0.000 0.935 598 E CA -1.023 55.572 56.400 0.326 0.000 0.775 598 E CB 2.388 32.418 29.700 0.550 0.000 1.277 598 E HN 0.632 nan 8.360 nan 0.000 0.455 599 E N 1.348 121.632 120.200 0.141 0.000 2.227 599 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 599 E C -0.728 175.930 176.600 0.097 0.000 1.015 599 E CA -0.640 55.813 56.400 0.088 0.000 0.823 599 E CB 1.222 30.946 29.700 0.041 0.000 1.081 599 E HN 0.331 nan 8.360 nan 0.000 0.396 600 V N 1.774 121.733 119.914 0.074 0.000 2.962 600 V HA 0.504 4.624 4.120 -0.000 0.000 0.313 600 V C -0.367 175.753 176.094 0.043 0.000 1.099 600 V CA -1.146 61.201 62.300 0.079 0.000 0.971 600 V CB 1.394 33.278 31.823 0.101 0.000 1.028 600 V HN 0.642 nan 8.190 nan 0.000 0.430 601 L N 2.590 123.845 121.223 0.053 0.000 2.426 601 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 601 L C 1.557 178.461 176.870 0.057 0.000 1.169 601 L CA -0.229 54.641 54.840 0.049 0.000 0.836 601 L CB 0.665 42.759 42.059 0.058 0.000 1.112 601 L HN 0.721 nan 8.230 nan 0.000 0.465 602 L N 1.404 122.666 121.223 0.066 0.000 2.191 602 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 602 L C 2.511 179.463 176.870 0.137 0.000 1.103 602 L CA 1.305 56.197 54.840 0.086 0.000 0.769 602 L CB -0.276 41.884 42.059 0.168 0.000 0.908 602 L HN 0.931 nan 8.230 nan 0.000 0.438 603 S N -1.249 114.533 115.700 0.135 0.000 2.447 603 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 603 S C 1.360 176.070 174.600 0.183 0.000 1.006 603 S CA 0.663 58.955 58.200 0.153 0.000 0.957 603 S CB -0.268 63.006 63.200 0.123 0.000 0.773 603 S HN 0.438 nan 8.310 nan 0.000 0.507 604 N N 1.174 119.985 118.700 0.185 0.000 2.295 604 N HA 0.387 5.127 4.740 -0.000 0.000 0.221 604 N C -0.631 175.074 175.510 0.325 0.000 1.129 604 N CA 0.105 53.333 53.050 0.297 0.000 0.836 604 N CB 0.311 38.920 38.487 0.202 0.000 1.040 604 N HN 0.514 nan 8.380 nan 0.000 0.494 605 I N 0.538 121.199 120.570 0.151 0.000 2.474 605 I HA 0.238 4.408 4.170 -0.000 0.000 0.294 605 I C -0.182 175.974 176.117 0.067 0.000 1.005 605 I CA -0.588 60.697 61.300 -0.025 0.000 1.113 605 I CB 1.715 39.425 38.000 -0.484 0.000 1.289 605 I HN -0.346 nan 8.210 nan 0.000 0.436 606 K N 5.020 125.453 120.400 0.055 0.000 2.469 606 K HA 0.568 4.888 4.320 -0.000 0.000 0.254 606 K C -2.751 174.017 176.600 0.280 0.000 0.939 606 K CA -1.540 54.819 56.287 0.121 0.000 0.812 606 K CB 2.398 34.782 32.500 -0.193 0.000 1.301 606 K HN 0.443 nan 8.250 nan 0.000 0.433 607 P HA 0.371 nan 4.420 nan 0.000 0.274 607 P C 0.319 177.784 177.300 0.275 0.000 1.246 607 P CA -0.319 63.021 63.100 0.399 0.000 0.795 607 P CB 0.207 32.048 31.700 0.236 0.000 1.006 608 I N 0.000 120.762 120.570 0.321 0.000 2.984 608 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 608 I CA 0.000 61.523 61.300 0.371 0.000 1.566 608 I CB 0.000 38.178 38.000 0.296 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494