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_R 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 0.000 176.178 176.117 0.102 0.000 1.063 548 I CA 0.000 61.330 61.300 0.050 0.000 1.566 548 I CB 0.000 38.103 38.000 0.172 0.000 1.214 549 P HA 0.859 nan 4.420 nan 0.000 0.277 549 P C 1.623 179.030 177.300 0.178 0.000 1.271 549 P CA 0.482 63.684 63.100 0.169 0.000 0.795 549 P CB 0.911 32.741 31.700 0.217 0.000 1.101 550 M N -0.120 119.554 119.600 0.124 0.000 2.229 550 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 550 M C 1.615 177.937 176.300 0.037 0.000 1.063 550 M CA 2.098 57.453 55.300 0.091 0.000 1.114 550 M CB -1.694 30.948 32.600 0.070 0.000 1.387 550 M HN 0.623 nan 8.290 nan 0.000 0.420 551 E N -1.129 119.060 120.200 -0.019 0.000 2.204 551 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 551 E C 1.643 178.059 176.600 -0.308 0.000 0.989 551 E CA 1.756 58.046 56.400 -0.184 0.000 0.824 551 E CB -0.707 28.817 29.700 -0.294 0.000 0.756 551 E HN 0.844 nan 8.360 nan 0.000 0.477 552 Y N 1.077 121.329 120.300 -0.079 0.000 2.389 552 Y HA 0.285 4.835 4.550 -0.000 0.000 0.292 552 Y C 2.769 178.507 175.900 -0.269 0.000 1.117 552 Y CA 0.552 58.550 58.100 -0.169 0.000 1.195 552 Y CB -0.226 38.130 38.460 -0.173 0.000 1.076 552 Y HN 0.106 nan 8.280 nan 0.000 0.548 553 A N 1.083 123.911 122.820 0.012 0.000 1.978 553 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 553 A C 2.269 179.927 177.584 0.123 0.000 1.170 553 A CA 2.235 54.317 52.037 0.075 0.000 0.636 553 A CB -1.050 18.116 19.000 0.278 0.000 0.810 553 A HN 0.393 nan 8.150 nan 0.000 0.448 554 K N -0.471 119.959 120.400 0.050 0.000 2.280 554 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 554 K C 1.667 178.274 176.600 0.012 0.000 1.047 554 K CA 1.740 58.052 56.287 0.043 0.000 0.942 554 K CB -0.927 31.571 32.500 -0.004 0.000 0.739 554 K HN 0.684 nan 8.250 nan 0.000 0.457 555 M N -1.434 118.119 119.600 -0.078 0.000 2.561 555 M HA 0.160 4.640 4.480 -0.000 0.000 0.238 555 M C -0.212 176.060 176.300 -0.047 0.000 1.131 555 M CA -0.345 54.900 55.300 -0.091 0.000 1.046 555 M CB 0.066 32.577 32.600 -0.149 0.000 1.532 555 M HN 0.419 nan 8.290 nan 0.000 0.497 556 W N 3.395 124.720 121.300 0.042 0.000 2.257 556 W HA 0.048 4.708 4.660 0.000 0.000 0.337 556 W C 0.684 177.218 176.519 0.026 0.000 1.321 556 W CA -0.082 57.284 57.345 0.034 0.000 1.267 556 W CB 0.288 29.772 29.460 0.040 0.000 1.187 556 W HN 0.070 nan 8.180 nan 0.000 0.565 557 K N 3.312 123.903 120.400 0.319 0.000 2.482 557 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 557 K C -2.958 173.728 176.600 0.143 0.000 0.969 557 K CA -2.413 53.979 56.287 0.176 0.000 0.842 557 K CB 1.778 34.347 32.500 0.114 0.000 1.359 557 K HN -0.031 nan 8.250 nan 0.000 0.441 558 P HA 0.021 nan 4.420 nan 0.000 0.264 558 P C 0.490 177.825 177.300 0.059 0.000 1.193 558 P CA 1.338 64.477 63.100 0.065 0.000 0.763 558 P CB 0.653 32.386 31.700 0.054 0.000 0.810 559 G N 2.163 110.988 108.800 0.041 0.000 2.254 559 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.225 559 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.225 559 G C -0.127 174.795 174.900 0.037 0.000 1.003 559 G CA -0.399 44.720 45.100 0.032 0.000 0.622 559 G HN 0.502 nan 8.290 nan 0.000 0.507 560 D N 2.385 122.832 120.400 0.078 0.000 2.458 560 D HA 0.399 5.039 4.640 -0.000 0.000 0.243 560 D C 0.653 176.965 176.300 0.020 0.000 1.146 560 D CA 0.400 54.479 54.000 0.131 0.000 0.877 560 D CB 0.688 41.708 40.800 0.366 0.000 1.176 560 D HN 0.340 nan 8.370 nan 0.000 0.461 561 E N 0.899 121.108 120.200 0.015 0.000 2.343 561 E HA 0.404 4.754 4.350 -0.000 0.000 0.269 561 E C 0.151 176.674 176.600 -0.127 0.000 1.047 561 E CA -0.371 55.982 56.400 -0.078 0.000 0.874 561 E CB 1.421 31.077 29.700 -0.073 0.000 1.033 561 E HN 0.630 nan 8.360 nan 0.000 0.409 562 C N 0.055 119.201 119.300 -0.258 0.000 3.284 562 C HA 0.627 5.087 4.460 -0.000 0.000 0.348 562 C C -1.371 173.433 174.990 -0.310 0.000 1.448 562 C CA -1.115 57.701 59.018 -0.337 0.000 1.223 562 C CB 0.353 27.737 27.740 -0.593 0.000 1.588 562 C HN 0.490 nan 8.230 nan 0.000 0.451 563 F N 1.751 121.703 119.950 0.004 0.000 2.436 563 F HA 0.762 5.288 4.527 -0.000 0.000 0.340 563 F C 0.739 176.686 175.800 0.244 0.000 1.113 563 F CA -0.149 57.936 58.000 0.143 0.000 1.022 563 F CB 1.617 40.695 39.000 0.129 0.000 1.128 563 F HN 1.099 nan 8.300 nan 0.000 0.466 564 A N 3.188 126.330 122.820 0.537 0.000 2.401 564 A HA 0.707 5.027 4.320 -0.000 0.000 0.310 564 A C -1.453 176.397 177.584 0.444 0.000 1.075 564 A CA -0.819 51.452 52.037 0.390 0.000 0.746 564 A CB 1.294 20.274 19.000 -0.033 0.000 1.277 564 A HN 0.682 nan 8.150 nan 0.000 0.425 565 L N 2.106 123.343 121.223 0.023 0.000 2.433 565 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 565 L C -0.683 176.319 176.870 0.220 0.000 1.128 565 L CA 0.227 54.866 54.840 -0.335 0.000 0.875 565 L CB -0.140 41.617 42.059 -0.503 0.000 1.171 565 L HN 0.616 nan 8.230 nan 0.000 0.463 566 Y N 6.436 126.774 120.300 0.064 0.000 2.336 566 Y HA 0.138 4.687 4.550 -0.000 0.000 0.335 566 Y C 0.830 176.674 175.900 -0.092 0.000 1.046 566 Y CA -0.916 57.143 58.100 -0.069 0.000 1.198 566 Y CB 0.757 38.955 38.460 -0.435 0.000 1.182 566 Y HN 0.779 nan 8.280 nan 0.000 0.502 567 W N 4.195 125.234 121.300 -0.434 0.000 2.374 567 W HA -0.160 4.500 4.660 -0.000 0.000 0.288 567 W C 0.997 177.250 176.519 -0.444 0.000 1.218 567 W CA 1.444 58.569 57.345 -0.366 0.000 1.245 567 W CB -0.506 28.787 29.460 -0.278 0.000 1.126 567 W HN 0.725 nan 8.180 nan 0.000 0.545 568 E N 1.799 120.981 120.200 -1.697 0.000 2.208 568 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 568 E C 0.933 177.193 176.600 -0.566 0.000 0.988 568 E CA 1.869 57.400 56.400 -1.449 0.000 0.828 568 E CB -0.094 28.481 29.700 -1.875 0.000 0.763 568 E HN 0.354 nan 8.360 nan 0.000 0.478 569 D N -2.121 118.057 120.400 -0.369 0.000 2.538 569 D HA 0.023 4.663 4.640 -0.000 0.000 0.241 569 D C -0.249 176.011 176.300 -0.067 0.000 1.297 569 D CA -0.350 53.571 54.000 -0.131 0.000 0.804 569 D CB -0.310 40.471 40.800 -0.030 0.000 1.122 569 D HN -0.046 nan 8.370 nan 0.000 0.519 570 N N 0.697 119.344 118.700 -0.089 0.000 2.727 570 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 570 N C -0.871 174.582 175.510 -0.096 0.000 1.048 570 N CA 0.873 53.873 53.050 -0.082 0.000 0.714 570 N CB -0.700 37.758 38.487 -0.048 0.000 0.959 570 N HN 0.550 nan 8.380 nan 0.000 0.544 571 K N -0.503 119.854 120.400 -0.071 0.000 2.340 571 K HA 0.489 4.809 4.320 -0.000 0.000 0.244 571 K C -0.297 176.153 176.600 -0.250 0.000 0.973 571 K CA -0.586 55.610 56.287 -0.152 0.000 0.828 571 K CB 1.033 33.414 32.500 -0.197 0.000 1.226 571 K HN -0.111 nan 8.250 nan 0.000 0.437 572 F N 1.562 121.363 119.950 -0.249 0.000 2.394 572 F HA 0.339 4.866 4.527 0.000 0.000 0.340 572 F C -0.305 175.255 175.800 -0.400 0.000 1.105 572 F CA 0.074 57.988 58.000 -0.143 0.000 1.124 572 F CB 0.598 39.504 39.000 -0.156 0.000 1.145 572 F HN 0.322 nan 8.300 nan 0.000 0.505 573 Y N -0.059 120.460 120.300 0.365 0.000 2.553 573 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 573 Y C 0.362 176.636 175.900 0.623 0.000 1.019 573 Y CA -1.660 56.643 58.100 0.339 0.000 1.032 573 Y CB 0.885 39.434 38.460 0.149 0.000 1.284 573 Y HN 0.503 nan 8.280 nan 0.000 0.466 574 R N 1.031 121.960 120.500 0.715 0.000 2.473 574 R HA 0.584 4.924 4.340 -0.000 0.000 0.315 574 R C -0.387 176.068 176.300 0.259 0.000 0.972 574 R CA 0.462 56.843 56.100 0.469 0.000 1.047 574 R CB -1.142 29.335 30.300 0.295 0.000 0.932 574 R HN 0.972 nan 8.270 nan 0.000 0.411 575 A N 1.487 124.319 122.820 0.020 0.000 2.430 575 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 575 A C -0.549 176.894 177.584 -0.234 0.000 1.124 575 A CA -0.632 51.248 52.037 -0.262 0.000 0.766 575 A CB 1.472 20.066 19.000 -0.677 0.000 1.328 575 A HN 0.865 nan 8.150 nan 0.000 0.424 576 E N 0.818 120.867 120.200 -0.251 0.000 2.187 576 E HA 0.521 4.871 4.350 -0.000 0.000 0.268 576 E C -1.279 175.205 176.600 -0.193 0.000 0.896 576 E CA -0.609 55.680 56.400 -0.185 0.000 0.766 576 E CB 1.603 31.229 29.700 -0.124 0.000 1.142 576 E HN 0.424 nan 8.360 nan 0.000 0.408 577 V N 5.030 124.842 119.914 -0.171 0.000 2.529 577 V HA -0.024 4.096 4.120 -0.000 0.000 0.292 577 V C 0.928 177.002 176.094 -0.034 0.000 1.028 577 V CA 0.445 62.670 62.300 -0.126 0.000 1.074 577 V CB 0.980 32.740 31.823 -0.104 0.000 0.958 577 V HN 0.803 nan 8.190 nan 0.000 0.481 578 E N 2.890 123.090 120.200 0.001 0.000 2.256 578 E HA 0.418 4.768 4.350 -0.000 0.000 0.198 578 E C 0.449 177.089 176.600 0.066 0.000 0.908 578 E CA 0.872 57.310 56.400 0.064 0.000 0.915 578 E CB 1.145 30.937 29.700 0.153 0.000 0.890 578 E HN 0.773 nan 8.360 nan 0.000 0.484 579 A N 0.574 123.431 122.820 0.062 0.000 2.604 579 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 579 A C -1.526 176.102 177.584 0.073 0.000 1.067 579 A CA -0.628 51.447 52.037 0.064 0.000 0.683 579 A CB 0.879 19.915 19.000 0.061 0.000 1.281 579 A HN 0.047 nan 8.150 nan 0.000 0.407 580 L N 2.048 123.318 121.223 0.080 0.000 2.334 580 L HA 0.481 4.821 4.340 -0.000 0.000 0.276 580 L C 0.170 177.107 176.870 0.112 0.000 1.014 580 L CA -0.693 54.209 54.840 0.103 0.000 0.815 580 L CB 1.797 43.916 42.059 0.100 0.000 1.268 580 L HN 0.845 nan 8.230 nan 0.000 0.428 581 H N 1.070 120.164 119.070 0.040 0.000 2.548 581 H HA 0.079 4.635 4.556 -0.000 0.000 0.331 581 H C 0.886 176.232 175.328 0.031 0.000 1.093 581 H CA 0.178 56.245 56.048 0.032 0.000 1.367 581 H CB 1.886 31.666 29.762 0.030 0.000 1.455 581 H HN 0.842 nan 8.280 nan 0.000 0.519 582 S N 2.242 117.737 115.700 -0.340 0.000 2.423 582 S HA -0.253 4.217 4.470 -0.000 0.000 0.238 582 S C 2.055 176.641 174.600 -0.023 0.000 1.028 582 S CA 1.465 59.558 58.200 -0.180 0.000 1.000 582 S CB -0.409 62.648 63.200 -0.237 0.000 0.797 582 S HN 0.666 nan 8.310 nan 0.000 0.487 583 S N 1.038 116.826 115.700 0.147 0.000 2.453 583 S HA 0.293 4.763 4.470 -0.000 0.000 0.231 583 S C 1.821 176.510 174.600 0.147 0.000 1.005 583 S CA 0.687 59.015 58.200 0.214 0.000 0.949 583 S CB -1.174 62.229 63.200 0.340 0.000 0.774 583 S HN 1.607 nan 8.310 nan 0.000 0.510 584 G N 0.707 109.600 108.800 0.155 0.000 2.143 584 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 584 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 584 G C 0.608 175.577 174.900 0.116 0.000 0.991 584 G CA 0.643 45.814 45.100 0.118 0.000 0.689 584 G HN 0.431 nan 8.290 nan 0.000 0.522 585 M N 0.105 119.775 119.600 0.117 0.000 2.491 585 M HA 0.219 4.699 4.480 -0.000 0.000 0.259 585 M C 1.317 177.653 176.300 0.060 0.000 1.163 585 M CA 1.820 57.165 55.300 0.075 0.000 1.109 585 M CB -0.123 32.502 32.600 0.043 0.000 1.353 585 M HN 0.723 nan 8.290 nan 0.000 0.500 586 T N -1.640 112.949 114.554 0.059 0.000 2.841 586 T HA 0.856 5.206 4.350 -0.000 0.000 0.296 586 T C -1.092 173.654 174.700 0.076 0.000 1.166 586 T CA -0.785 61.334 62.100 0.032 0.000 1.007 586 T CB 2.756 71.583 68.868 -0.069 0.000 1.253 586 T HN 0.139 nan 8.240 nan 0.000 0.511 587 A N 0.757 123.604 122.820 0.046 0.000 2.498 587 A HA 0.774 5.094 4.320 -0.000 0.000 0.298 587 A C -0.908 176.695 177.584 0.033 0.000 1.075 587 A CA -0.828 51.235 52.037 0.043 0.000 0.714 587 A CB 1.893 20.886 19.000 -0.012 0.000 1.299 587 A HN 0.932 nan 8.150 nan 0.000 0.407 588 V N 2.053 121.998 119.914 0.051 0.000 2.407 588 V HA 0.517 4.637 4.120 -0.000 0.000 0.278 588 V C 0.256 176.365 176.094 0.025 0.000 1.037 588 V CA -0.163 62.177 62.300 0.066 0.000 0.900 588 V CB 1.051 32.940 31.823 0.109 0.000 0.983 588 V HN 1.088 nan 8.190 nan 0.000 0.459 589 V N 2.714 122.611 119.914 -0.030 0.000 2.919 589 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 589 V C -0.521 175.448 176.094 -0.208 0.000 1.077 589 V CA -1.076 61.118 62.300 -0.177 0.000 0.977 589 V CB 1.901 33.501 31.823 -0.372 0.000 1.039 589 V HN 0.820 nan 8.190 nan 0.000 0.441 590 K N 2.528 122.723 120.400 -0.342 0.000 2.394 590 K HA 0.519 4.839 4.320 -0.000 0.000 0.260 590 K C -1.356 175.010 176.600 -0.389 0.000 0.967 590 K CA -0.621 55.367 56.287 -0.498 0.000 0.855 590 K CB 0.996 33.097 32.500 -0.665 0.000 1.101 590 K HN 0.648 nan 8.250 nan 0.000 0.433 591 F N 4.646 124.484 119.950 -0.187 0.000 2.529 591 F HA 0.019 4.546 4.527 -0.000 0.000 0.365 591 F C 1.581 177.287 175.800 -0.158 0.000 1.102 591 F CA -0.378 57.540 58.000 -0.137 0.000 1.271 591 F CB 0.427 39.322 39.000 -0.174 0.000 1.120 591 F HN 0.495 nan 8.300 nan 0.000 0.579 592 I N 1.726 122.328 120.570 0.053 0.000 2.500 592 I HA -0.167 4.003 4.170 -0.000 0.000 0.252 592 I C 1.791 177.860 176.117 -0.079 0.000 1.142 592 I CA 1.095 62.378 61.300 -0.028 0.000 1.451 592 I CB -0.705 37.288 38.000 -0.011 0.000 1.093 592 I HN 0.578 nan 8.210 nan 0.000 0.430 593 D N -0.054 120.268 120.400 -0.130 0.000 2.120 593 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 593 D C 1.684 177.659 176.300 -0.540 0.000 0.972 593 D CA 1.479 55.252 54.000 -0.379 0.000 0.837 593 D CB 0.054 40.545 40.800 -0.515 0.000 0.989 593 D HN 0.340 nan 8.370 nan 0.000 0.469 594 Y N -0.597 119.640 120.300 -0.105 0.000 2.481 594 Y HA 0.330 4.880 4.550 -0.000 0.000 0.247 594 Y C 1.635 177.493 175.900 -0.069 0.000 1.151 594 Y CA 0.078 58.111 58.100 -0.111 0.000 1.238 594 Y CB 0.799 39.142 38.460 -0.195 0.000 1.179 594 Y HN 0.000 nan 8.280 nan 0.000 0.524 595 G N 1.410 110.230 108.800 0.033 0.000 2.153 595 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 595 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 595 G C -0.157 174.720 174.900 -0.038 0.000 0.994 595 G CA 0.234 45.316 45.100 -0.031 0.000 0.698 595 G HN 0.463 nan 8.290 nan 0.000 0.521 596 N N 0.037 118.770 118.700 0.055 0.000 2.488 596 N HA 0.401 5.141 4.740 -0.000 0.000 0.274 596 N C -0.532 175.064 175.510 0.144 0.000 1.111 596 N CA -0.333 52.813 53.050 0.160 0.000 0.974 596 N CB 0.971 39.576 38.487 0.197 0.000 1.089 596 N HN 0.164 nan 8.380 nan 0.000 0.465 597 Y N 0.472 120.890 120.300 0.198 0.000 2.308 597 Y HA 0.303 4.853 4.550 0.000 0.000 0.329 597 Y C 0.611 176.643 175.900 0.219 0.000 1.111 597 Y CA -0.157 58.039 58.100 0.160 0.000 1.179 597 Y CB 1.027 39.544 38.460 0.094 0.000 1.201 597 Y HN 0.404 nan 8.280 nan 0.000 0.483 598 E N 1.454 121.857 120.200 0.338 0.000 2.390 598 E HA 0.164 4.514 4.350 -0.000 0.000 0.277 598 E C -1.466 175.247 176.600 0.187 0.000 0.939 598 E CA -0.992 55.598 56.400 0.317 0.000 0.769 598 E CB 2.532 32.554 29.700 0.537 0.000 1.251 598 E HN 0.644 nan 8.360 nan 0.000 0.450 599 E N 1.592 121.870 120.200 0.130 0.000 2.200 599 E HA 0.383 4.733 4.350 -0.000 0.000 0.283 599 E C -0.725 175.922 176.600 0.078 0.000 1.015 599 E CA -0.610 55.832 56.400 0.070 0.000 0.819 599 E CB 1.175 30.885 29.700 0.017 0.000 1.081 599 E HN 0.335 nan 8.360 nan 0.000 0.397 600 V N 2.421 122.370 119.914 0.058 0.000 2.823 600 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 600 V C -0.322 175.796 176.094 0.041 0.000 1.072 600 V CA -1.122 61.217 62.300 0.065 0.000 0.937 600 V CB 1.421 33.293 31.823 0.082 0.000 1.013 600 V HN 0.625 nan 8.190 nan 0.000 0.430 601 L N 4.091 125.345 121.223 0.051 0.000 2.490 601 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 601 L C 1.723 178.643 176.870 0.083 0.000 1.201 601 L CA -0.219 54.656 54.840 0.059 0.000 0.869 601 L CB 0.441 42.539 42.059 0.065 0.000 1.123 601 L HN 0.754 nan 8.230 nan 0.000 0.484 602 L N 2.132 123.413 121.223 0.097 0.000 2.137 602 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 602 L C 2.523 179.510 176.870 0.195 0.000 1.085 602 L CA 1.702 56.630 54.840 0.147 0.000 0.760 602 L CB -0.439 41.740 42.059 0.199 0.000 0.893 602 L HN 0.934 nan 8.230 nan 0.000 0.434 603 S N -1.418 114.383 115.700 0.168 0.000 2.555 603 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 603 S C 1.229 175.961 174.600 0.219 0.000 0.978 603 S CA 0.502 58.811 58.200 0.182 0.000 0.934 603 S CB -0.231 63.053 63.200 0.141 0.000 0.766 603 S HN 0.440 nan 8.310 nan 0.000 0.533 604 N N 0.943 119.774 118.700 0.217 0.000 2.238 604 N HA 0.408 5.148 4.740 -0.000 0.000 0.222 604 N C -0.601 175.130 175.510 0.368 0.000 1.133 604 N CA -0.012 53.222 53.050 0.306 0.000 0.854 604 N CB 0.490 39.077 38.487 0.167 0.000 1.041 604 N HN 0.496 nan 8.380 nan 0.000 0.510 605 I N 0.733 121.448 120.570 0.241 0.000 2.412 605 I HA 0.306 4.476 4.170 -0.000 0.000 0.296 605 I C 0.022 176.279 176.117 0.232 0.000 0.987 605 I CA -0.480 60.881 61.300 0.102 0.000 1.180 605 I CB 1.452 39.240 38.000 -0.353 0.000 1.340 605 I HN -0.348 nan 8.210 nan 0.000 0.455 606 K N 5.885 126.404 120.400 0.198 0.000 2.469 606 K HA 0.515 4.835 4.320 -0.000 0.000 0.254 606 K C -2.723 174.028 176.600 0.252 0.000 0.939 606 K CA -1.778 54.647 56.287 0.230 0.000 0.812 606 K CB 2.412 34.926 32.500 0.023 0.000 1.301 606 K HN 0.182 nan 8.250 nan 0.000 0.433 607 P HA 0.107 nan 4.420 nan 0.000 0.272 607 P C 0.027 177.297 177.300 -0.050 0.000 1.230 607 P CA -0.465 62.766 63.100 0.217 0.000 0.788 607 P CB 0.467 32.247 31.700 0.133 0.000 0.949 608 I N 0.000 120.460 120.570 -0.183 0.000 2.984 608 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 608 I CA 0.000 61.050 61.300 -0.416 0.000 1.566 608 I CB 0.000 37.808 38.000 -0.320 0.000 1.214 608 I HN 0.000 nan 8.210 nan 0.000 0.494