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 3p1x_1_A DATA FIRST_RESID 525 DATA SEQUENCE GKNPVXELNE KRRGLKYELI SETGGSHDKR FVXEVEVDGQ KFQGAGSNKK DATA SEQUENCE VAKAYAALAA LEKLFPDTPL 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 525 G HA2 0.000 nan 3.960 nan 0.000 0.000 525 G HA3 0.000 3.963 3.960 0.004 0.000 0.000 525 G C 0.000 174.879 174.900 -0.035 0.000 0.000 525 G CA 0.000 45.079 45.100 -0.035 0.000 0.000 526 K N 0.148 120.522 120.400 -0.043 0.000 1.680 526 K HA 0.217 4.539 4.320 0.004 0.000 0.100 526 K C 0.201 176.766 176.600 -0.060 0.000 2.278 526 K CA 0.582 56.842 56.287 -0.046 0.000 1.089 526 K CB -0.361 32.114 32.500 -0.041 0.000 2.511 526 K HN 0.970 nan 8.250 nan 0.000 0.393 527 N N 1.700 120.363 118.700 -0.062 0.000 2.457 527 N HA 0.296 5.038 4.740 0.004 0.000 0.250 527 N C -2.311 173.155 175.510 -0.072 0.000 0.982 527 N CA -1.677 51.329 53.050 -0.074 0.000 0.941 527 N CB 1.961 40.404 38.487 -0.073 0.000 1.120 527 N HN -0.030 nan 8.380 nan 0.000 0.505 528 P HA -0.148 nan 4.420 nan 0.000 0.215 528 P C 0.624 177.903 177.300 -0.035 0.000 1.157 528 P CA 0.850 63.915 63.100 -0.057 0.000 0.874 528 P CB 0.292 31.950 31.700 -0.070 0.000 0.790 532 L N 2.991 124.161 121.223 -0.089 0.000 2.093 532 L HA 0.107 4.449 4.340 0.004 0.000 0.208 532 L C 1.803 178.612 176.870 -0.101 0.000 1.085 532 L CA 2.087 56.865 54.840 -0.104 0.000 0.755 532 L CB -0.618 41.446 42.059 0.009 0.000 0.904 532 L HN 0.207 nan 8.230 nan 0.000 0.435 533 N N -0.580 118.094 118.700 -0.043 0.000 2.223 533 N HA -0.211 4.532 4.740 0.004 0.000 0.185 533 N C 1.427 176.896 175.510 -0.070 0.000 1.016 533 N CA 1.089 54.123 53.050 -0.027 0.000 0.863 533 N CB 0.099 38.582 38.487 -0.006 0.000 0.983 533 N HN 0.451 nan 8.380 nan 0.000 0.429 534 E N 0.490 120.625 120.200 -0.108 0.000 2.268 534 E HA -0.090 4.263 4.350 0.004 0.000 0.195 534 E C 1.456 177.954 176.600 -0.171 0.000 0.995 534 E CA 0.752 57.079 56.400 -0.122 0.000 0.836 534 E CB 0.145 29.768 29.700 -0.128 0.000 0.763 534 E HN 0.335 nan 8.360 nan 0.000 0.491 535 K N -0.105 120.137 120.400 -0.263 0.000 2.276 535 K HA 0.122 4.444 4.320 0.004 0.000 0.198 535 K C 0.618 177.130 176.600 -0.147 0.000 1.052 535 K CA 0.319 56.398 56.287 -0.347 0.000 0.984 535 K CB 0.807 32.750 32.500 -0.929 0.000 0.836 535 K HN -0.097 nan 8.250 nan 0.000 0.490 536 R N 0.866 121.310 120.500 -0.092 0.000 2.518 536 R HA 0.346 4.689 4.340 0.004 0.000 0.296 536 R C -0.153 176.145 176.300 -0.004 0.000 1.080 536 R CA -0.334 55.758 56.100 -0.013 0.000 0.922 536 R CB 1.299 31.617 30.300 0.030 0.000 1.184 536 R HN 0.034 nan 8.270 nan 0.000 0.445 537 R N -0.056 120.444 120.500 0.001 0.000 2.577 537 R HA 0.556 4.898 4.340 0.004 0.000 0.269 537 R C 1.143 177.457 176.300 0.023 0.000 1.084 537 R CA 0.202 56.307 56.100 0.010 0.000 1.163 537 R CB -0.283 30.019 30.300 0.003 0.000 1.100 537 R HN 0.919 nan 8.270 nan 0.000 0.547 538 G N 0.022 108.841 108.800 0.032 0.000 2.258 538 G HA2 -0.205 3.758 3.960 0.004 0.000 0.274 538 G HA3 -0.205 3.758 3.960 0.004 0.000 0.274 538 G C 0.232 175.158 174.900 0.044 0.000 1.021 538 G CA 0.587 45.710 45.100 0.038 0.000 0.798 538 G HN 0.687 nan 8.290 nan 0.000 0.507 539 L N -0.473 120.785 121.223 0.058 0.000 2.461 539 L HA 0.552 4.894 4.340 0.004 0.000 0.272 539 L C 0.986 177.879 176.870 0.039 0.000 1.197 539 L CA 0.456 55.304 54.840 0.013 0.000 0.836 539 L CB 0.480 42.521 42.059 -0.029 0.000 1.105 539 L HN 0.354 nan 8.230 nan 0.000 0.477 540 K N 3.094 123.467 120.400 -0.046 0.000 2.235 540 K HA 0.482 4.804 4.320 0.004 0.000 0.266 540 K C -1.308 175.242 176.600 -0.083 0.000 0.980 540 K CA -0.493 55.805 56.287 0.018 0.000 0.849 540 K CB 0.874 nan 32.500 nan 0.000 1.098 540 K HN 0.379 nan 8.250 nan 0.000 0.445 541 Y N 0.752 121.070 120.300 0.031 0.000 2.335 541 Y HA 0.498 5.051 4.550 0.006 0.000 0.339 541 Y C 0.931 176.852 175.900 0.034 0.000 0.987 541 Y CA -0.415 57.708 58.100 0.038 0.000 1.140 541 Y CB 1.671 40.149 38.460 0.030 0.000 1.173 541 Y HN 0.771 nan 8.280 nan 0.000 0.486 542 E N 3.346 123.627 120.200 0.134 0.000 2.171 542 E HA 0.565 4.918 4.350 0.004 0.000 0.271 542 E C -1.444 175.223 176.600 0.113 0.000 0.916 542 E CA -1.106 55.354 56.400 0.101 0.000 0.774 542 E CB 1.736 31.471 29.700 0.057 0.000 1.128 542 E HN 0.630 nan 8.360 nan 0.000 0.403 543 L N 3.785 125.072 121.223 0.107 0.000 2.315 543 L HA 0.376 4.719 4.340 0.004 0.000 0.283 543 L C 0.844 177.777 176.870 0.105 0.000 1.089 543 L CA 0.118 55.032 54.840 0.123 0.000 0.833 543 L CB 0.227 42.363 42.059 0.130 0.000 1.170 543 L HN 0.780 nan 8.230 nan 0.000 0.442 544 I N 0.767 121.398 120.570 0.102 0.000 4.070 544 I HA 0.374 4.547 4.170 0.004 0.000 0.328 544 I C 0.472 176.628 176.117 0.065 0.000 1.298 544 I CA -0.006 61.337 61.300 0.072 0.000 1.173 544 I CB 0.305 38.338 38.000 0.056 0.000 1.051 544 I HN 0.580 nan 8.210 nan 0.000 0.409 545 S N 1.112 116.864 115.700 0.088 0.000 2.543 545 S HA 0.428 4.900 4.470 0.004 0.000 0.271 545 S C -1.316 173.312 174.600 0.047 0.000 1.148 545 S CA -0.435 57.797 58.200 0.052 0.000 0.914 545 S CB 1.646 64.863 63.200 0.028 0.000 1.096 545 S HN 0.437 nan 8.310 nan 0.000 0.471 546 E N 2.825 123.006 120.200 -0.032 0.000 2.361 546 E HA 0.529 4.881 4.350 0.004 0.000 0.270 546 E C -0.770 175.713 176.600 -0.195 0.000 0.911 546 E CA -0.460 55.826 56.400 -0.189 0.000 0.818 546 E CB 1.119 30.794 29.700 -0.040 0.000 1.332 546 E HN 0.733 nan 8.360 nan 0.000 0.402 547 T N 0.492 114.893 114.554 -0.255 0.000 2.804 547 T HA 0.896 5.248 4.350 0.004 0.000 0.290 547 T C 0.496 175.085 174.700 -0.185 0.000 1.099 547 T CA -0.253 61.747 62.100 -0.167 0.000 1.011 547 T CB 1.411 70.216 68.868 -0.106 0.000 1.291 547 T HN 0.932 nan 8.240 nan 0.000 0.523 548 G N -0.921 107.810 108.800 -0.116 0.000 2.733 548 G HA2 0.385 4.348 3.960 0.004 0.000 0.686 548 G HA3 0.385 4.348 3.960 0.004 0.000 0.686 548 G C 0.153 175.001 174.900 -0.086 0.000 1.373 548 G CA -0.200 44.842 45.100 -0.096 0.000 0.838 548 G HN 1.486 nan 8.290 nan 0.000 0.588 549 G N -0.768 107.999 108.800 -0.055 0.000 2.621 549 G HA2 0.675 4.638 3.960 0.004 0.000 0.271 549 G HA3 0.675 4.638 3.960 0.004 0.000 0.271 549 G C 1.492 176.373 174.900 -0.033 0.000 1.236 549 G CA 0.640 45.717 45.100 -0.038 0.000 0.958 549 G HN 2.169 nan 8.290 nan 0.000 0.512 550 S N -2.042 113.650 115.700 -0.014 0.000 2.584 550 S HA 0.220 4.692 4.470 0.004 0.000 0.240 550 S C 1.513 176.116 174.600 0.006 0.000 0.975 550 S CA 1.872 60.073 58.200 0.002 0.000 0.949 550 S CB -0.753 nan 63.200 nan 0.000 0.761 550 S HN 1.448 nan 8.310 nan 0.000 0.536 551 H N -2.346 116.722 119.070 -0.003 0.000 3.078 551 H HA 0.585 5.143 4.556 0.004 0.000 0.263 551 H C 0.713 176.039 175.328 -0.003 0.000 1.177 551 H CA 1.097 57.145 56.048 0.002 0.000 1.128 551 H CB -0.334 nan 29.762 nan 0.000 1.623 551 H HN 0.606 nan 8.280 nan 0.000 0.592 552 D N -0.239 120.151 120.400 -0.016 0.000 2.969 552 D HA 0.473 5.116 4.640 0.004 0.000 0.317 552 D C 0.681 176.949 176.300 -0.053 0.000 1.650 552 D CA 0.419 54.404 54.000 -0.024 0.000 0.789 552 D CB -0.932 nan 40.800 nan 0.000 1.277 552 D HN 0.974 nan 8.370 nan 0.000 0.463 553 K N 0.558 120.919 120.400 -0.064 0.000 2.485 553 K HA 0.611 4.933 4.320 0.004 0.000 0.277 553 K C 0.305 176.799 176.600 -0.177 0.000 0.990 553 K CA 0.210 56.398 56.287 -0.164 0.000 0.994 553 K CB 0.387 32.800 32.500 -0.145 0.000 0.906 553 K HN 0.706 nan 8.250 nan 0.000 0.488 554 R N 1.522 121.829 120.500 -0.322 0.000 2.538 554 R HA 0.618 4.960 4.340 0.004 0.000 0.292 554 R C -1.747 174.345 176.300 -0.347 0.000 1.008 554 R CA -0.520 55.459 56.100 -0.201 0.000 0.896 554 R CB 0.937 31.173 30.300 -0.107 0.000 1.187 554 R HN 0.543 nan 8.270 nan 0.000 0.440 555 F N 3.112 123.077 119.950 0.026 0.000 2.508 555 F HA 0.605 5.134 4.527 0.004 0.000 0.325 555 F C -0.040 175.785 175.800 0.041 0.000 1.090 555 F CA -0.606 57.414 58.000 0.034 0.000 0.945 555 F CB 2.149 41.173 39.000 0.041 0.000 1.156 555 F HN 0.114 nan 8.300 nan 0.000 0.463 559 V N 3.164 123.071 119.914 -0.012 0.000 2.709 559 V HA 0.512 4.635 4.120 0.004 0.000 0.308 559 V C -1.197 174.885 176.094 -0.020 0.000 1.062 559 V CA -0.413 61.766 62.300 -0.201 0.000 0.901 559 V CB 1.840 33.350 31.823 -0.521 0.000 1.003 559 V HN 0.742 nan 8.190 nan 0.000 0.425 560 E N 4.535 124.702 120.200 -0.055 0.000 2.156 560 E HA 0.664 5.016 4.350 0.004 0.000 0.279 560 E C -1.759 174.878 176.600 0.062 0.000 0.965 560 E CA -0.497 55.913 56.400 0.016 0.000 0.789 560 E CB 1.858 31.547 29.700 -0.019 0.000 1.098 560 E HN 0.558 nan 8.360 nan 0.000 0.397 561 V N 4.724 124.744 119.914 0.177 0.000 2.525 561 V HA 0.167 4.289 4.120 0.004 0.000 0.299 561 V C -0.877 175.320 176.094 0.172 0.000 1.034 561 V CA -0.879 61.530 62.300 0.182 0.000 0.863 561 V CB 1.682 33.646 31.823 0.236 0.000 0.999 561 V HN 0.897 nan 8.190 nan 0.000 0.423 562 D N 4.063 124.524 120.400 0.102 0.000 2.697 562 D HA -0.176 4.467 4.640 0.004 0.000 0.238 562 D C 1.390 177.718 176.300 0.047 0.000 1.152 562 D CA 1.746 55.790 54.000 0.073 0.000 0.666 562 D CB -1.192 39.657 40.800 0.083 0.000 1.037 562 D HN 1.462 nan 8.370 nan 0.000 0.423 563 G N -0.581 108.235 108.800 0.027 0.000 2.228 563 G HA2 -0.395 3.567 3.960 0.004 0.000 0.270 563 G HA3 -0.395 3.567 3.960 0.004 0.000 0.270 563 G C 0.264 175.142 174.900 -0.037 0.000 0.976 563 G CA 0.914 46.011 45.100 -0.004 0.000 0.636 563 G HN 0.553 nan 8.290 nan 0.000 0.542 564 Q N 0.177 119.959 119.800 -0.030 0.000 2.241 564 Q HA 0.554 4.896 4.340 0.004 0.000 0.254 564 Q C -0.075 175.741 176.000 -0.307 0.000 0.917 564 Q CA -0.340 55.355 55.803 -0.179 0.000 0.919 564 Q CB 1.270 29.918 28.738 -0.150 0.000 1.237 564 Q HN 0.308 nan 8.270 nan 0.000 0.434 565 K N 2.212 122.339 120.400 -0.454 0.000 2.183 565 K HA 0.470 4.793 4.320 0.004 0.000 0.274 565 K C -1.103 175.101 176.600 -0.661 0.000 1.009 565 K CA -0.268 55.797 56.287 -0.370 0.000 0.888 565 K CB 0.898 33.281 32.500 -0.195 0.000 1.078 565 K HN 0.364 nan 8.250 nan 0.000 0.459 566 F N 1.464 121.412 119.950 -0.003 0.000 2.529 566 F HA 0.313 4.841 4.527 0.002 0.000 0.320 566 F C 0.115 175.938 175.800 0.039 0.000 1.118 566 F CA -0.767 57.247 58.000 0.022 0.000 0.915 566 F CB 2.021 41.040 39.000 0.032 0.000 1.161 566 F HN 0.311 nan 8.300 nan 0.000 0.445 567 Q N 1.142 121.064 119.800 0.202 0.000 2.359 567 Q HA 0.861 5.204 4.340 0.004 0.000 0.275 567 Q C -0.557 175.554 176.000 0.183 0.000 1.082 567 Q CA -1.418 54.482 55.803 0.161 0.000 0.849 567 Q CB 3.048 31.842 28.738 0.093 0.000 1.377 567 Q HN 0.871 nan 8.270 nan 0.000 0.452 568 G N -0.430 108.479 108.800 0.182 0.000 2.719 568 G HA2 0.684 4.647 3.960 0.004 0.000 0.298 568 G HA3 0.684 4.647 3.960 0.004 0.000 0.298 568 G C -1.716 173.276 174.900 0.154 0.000 1.411 568 G CA -0.442 44.779 45.100 0.201 0.000 0.991 568 G HN 0.605 nan 8.290 nan 0.000 0.509 569 A N 0.048 122.908 122.820 0.066 0.000 2.386 569 A HA 1.075 5.397 4.320 0.004 0.000 0.308 569 A C 0.298 177.930 177.584 0.080 0.000 1.128 569 A CA -0.167 51.910 52.037 0.066 0.000 0.789 569 A CB 2.052 21.053 19.000 0.001 0.000 1.325 569 A HN 2.273 nan 8.150 nan 0.000 0.437 570 G N -1.292 107.592 108.800 0.140 0.000 2.349 570 G HA2 0.433 4.395 3.960 0.004 0.000 0.294 570 G HA3 0.433 4.395 3.960 0.004 0.000 0.294 570 G C 0.201 175.226 174.900 0.208 0.000 1.380 570 G CA 0.360 45.560 45.100 0.167 0.000 0.811 570 G HN 0.791 nan 8.290 nan 0.000 0.519 571 S N 0.262 116.074 115.700 0.186 0.000 2.522 571 S HA 0.106 4.579 4.470 0.004 0.000 0.227 571 S C 0.831 175.634 174.600 0.338 0.000 0.986 571 S CA 0.746 59.066 58.200 0.200 0.000 0.929 571 S CB -0.424 62.849 63.200 0.123 0.000 0.769 571 S HN 0.738 nan 8.310 nan 0.000 0.529 572 N N -0.185 118.687 118.700 0.287 0.000 2.525 572 N HA 0.285 5.028 4.740 0.004 0.000 0.270 572 N C -0.334 175.100 175.510 -0.125 0.000 1.321 572 N CA -0.731 52.385 53.050 0.110 0.000 0.797 572 N CB 1.347 39.848 38.487 0.023 0.000 1.529 572 N HN -0.227 nan 8.380 nan 0.000 0.491 573 K N 0.548 120.604 120.400 -0.574 0.000 2.057 573 K HA -0.145 4.178 4.320 0.004 0.000 0.207 573 K C 1.802 178.286 176.600 -0.193 0.000 1.049 573 K CA 1.370 57.368 56.287 -0.482 0.000 0.931 573 K CB 0.013 32.159 32.500 -0.590 0.000 0.714 573 K HN 0.531 nan 8.250 nan 0.000 0.440 574 K N 1.049 121.352 120.400 -0.161 0.000 2.032 574 K HA -0.153 4.169 4.320 0.004 0.000 0.209 574 K C 2.052 178.610 176.600 -0.070 0.000 1.048 574 K CA 1.357 57.575 56.287 -0.116 0.000 0.927 574 K CB -0.167 32.273 32.500 -0.099 0.000 0.712 574 K HN -0.003 nan 8.250 nan 0.000 0.441 575 V N 0.762 120.667 119.914 -0.014 0.000 2.548 575 V HA -0.115 4.008 4.120 0.004 0.000 0.249 575 V C 2.110 178.301 176.094 0.162 0.000 1.055 575 V CA 1.787 64.114 62.300 0.044 0.000 1.065 575 V CB -0.169 31.721 31.823 0.112 0.000 0.681 575 V HN 0.486 nan 8.190 nan 0.000 0.462 576 A N -0.246 122.668 122.820 0.156 0.000 1.898 576 A HA -0.239 4.084 4.320 0.004 0.000 0.216 576 A C 2.328 180.021 177.584 0.182 0.000 1.181 576 A CA 2.105 54.269 52.037 0.212 0.000 0.620 576 A CB -0.574 18.540 19.000 0.189 0.000 0.819 576 A HN 0.575 nan 8.150 nan 0.000 0.442 577 K N -0.251 120.194 120.400 0.075 0.000 2.057 577 K HA -0.077 4.246 4.320 0.004 0.000 0.207 577 K C 2.137 178.757 176.600 0.032 0.000 1.049 577 K CA 1.232 57.541 56.287 0.037 0.000 0.931 577 K CB -0.343 32.047 32.500 -0.183 0.000 0.714 577 K HN 0.340 nan 8.250 nan 0.000 0.440 578 A N 0.255 123.054 122.820 -0.035 0.000 1.933 578 A HA -0.167 4.155 4.320 0.004 0.000 0.218 578 A C 1.939 179.498 177.584 -0.041 0.000 1.175 578 A CA 1.290 53.274 52.037 -0.088 0.000 0.628 578 A CB -0.866 18.025 19.000 -0.182 0.000 0.814 578 A HN 0.488 nan 8.150 nan 0.000 0.444 579 Y N -0.343 119.990 120.300 0.056 0.000 2.293 579 Y HA -0.071 4.481 4.550 0.004 0.000 0.291 579 Y C 2.838 178.803 175.900 0.107 0.000 1.137 579 Y CA 0.738 58.882 58.100 0.072 0.000 1.202 579 Y CB -0.119 38.384 38.460 0.070 0.000 0.990 579 Y HN 0.371 nan 8.280 nan 0.000 0.537 580 A N -0.001 123.001 122.820 0.303 0.000 1.902 580 A HA -0.164 4.159 4.320 0.004 0.000 0.217 580 A C 2.372 180.108 177.584 0.254 0.000 1.181 580 A CA 1.719 53.933 52.037 0.294 0.000 0.623 580 A CB -1.121 18.082 19.000 0.339 0.000 0.818 580 A HN 0.407 nan 8.150 nan 0.000 0.443 581 A N -0.598 122.379 122.820 0.262 0.000 1.898 581 A HA 0.021 4.343 4.320 0.004 0.000 0.216 581 A C 2.102 179.720 177.584 0.056 0.000 1.181 581 A CA 1.597 53.742 52.037 0.180 0.000 0.620 581 A CB -0.621 18.491 19.000 0.187 0.000 0.819 581 A HN 0.651 nan 8.150 nan 0.000 0.442 582 L N -0.036 121.223 121.223 0.061 0.000 2.042 582 L HA -0.136 4.207 4.340 0.004 0.000 0.210 582 L C 2.641 179.534 176.870 0.039 0.000 1.076 582 L CA 2.221 57.084 54.840 0.038 0.000 0.749 582 L CB -0.722 41.364 42.059 0.045 0.000 0.893 582 L HN 0.354 nan 8.230 nan 0.000 0.432 583 A N -0.698 122.172 122.820 0.083 0.000 1.902 583 A HA -0.086 4.236 4.320 0.004 0.000 0.217 583 A C 2.449 179.896 177.584 -0.228 0.000 1.181 583 A CA 1.774 53.859 52.037 0.080 0.000 0.623 583 A CB -1.116 18.034 19.000 0.251 0.000 0.818 583 A HN 0.572 nan 8.150 nan 0.000 0.443 584 A N -0.255 122.252 122.820 -0.522 0.000 1.898 584 A HA -0.018 4.304 4.320 0.004 0.000 0.216 584 A C 2.163 179.450 177.584 -0.496 0.000 1.181 584 A CA 1.454 52.769 52.037 -1.202 0.000 0.620 584 A CB -0.598 17.965 19.000 -0.729 0.000 0.819 584 A HN 0.464 nan 8.150 nan 0.000 0.442 585 L N -0.734 120.394 121.223 -0.157 0.000 2.083 585 L HA -0.190 4.152 4.340 0.004 0.000 0.209 585 L C 2.533 179.404 176.870 0.002 0.000 1.083 585 L CA 1.507 56.371 54.840 0.041 0.000 0.752 585 L CB -0.562 41.527 42.059 0.050 0.000 0.899 585 L HN 0.475 nan 8.230 nan 0.000 0.433 586 E N -0.151 120.027 120.200 -0.037 0.000 2.204 586 E HA -0.247 4.105 4.350 0.004 0.000 0.194 586 E C 1.967 178.550 176.600 -0.029 0.000 0.989 586 E CA 0.957 57.352 56.400 -0.007 0.000 0.824 586 E CB 0.143 29.858 29.700 0.025 0.000 0.756 586 E HN 0.205 nan 8.360 nan 0.000 0.477 587 K N 0.857 121.208 120.400 -0.082 0.000 2.078 587 K HA 0.012 4.335 4.320 0.004 0.000 0.203 587 K C 1.748 178.256 176.600 -0.154 0.000 1.043 587 K CA 0.862 57.118 56.287 -0.053 0.000 0.960 587 K CB -0.013 32.533 32.500 0.077 0.000 0.761 587 K HN 0.020 nan 8.250 nan 0.000 0.448 588 L N -0.690 120.350 121.223 -0.305 0.000 2.375 588 L HA 0.228 4.571 4.340 0.004 0.000 0.215 588 L C 0.033 176.251 176.870 -1.086 0.000 1.108 588 L CA 0.188 54.636 54.840 -0.654 0.000 0.830 588 L CB 0.193 41.791 42.059 -0.767 0.000 0.959 588 L HN -0.004 nan 8.230 nan 0.000 0.457 589 F N -1.181 118.732 119.950 -0.062 0.000 2.593 589 F HA 0.333 4.861 4.527 0.002 0.000 0.336 589 F C -1.849 173.929 175.800 -0.035 0.000 1.491 589 F CA -1.783 56.191 58.000 -0.043 0.000 1.114 589 F CB 0.221 39.192 39.000 -0.049 0.000 1.468 589 F HN -0.215 nan 8.300 nan 0.000 0.579 590 P HA -0.175 nan 4.420 nan 0.000 0.216 590 P C 1.016 178.344 177.300 0.047 0.000 1.150 590 P CA 1.600 64.718 63.100 0.029 0.000 0.843 590 P CB 0.317 32.017 31.700 0.001 0.000 0.787 591 D N -1.925 118.512 120.400 0.062 0.000 2.355 591 D HA -0.016 4.626 4.640 0.004 0.000 0.218 591 D C 0.219 176.550 176.300 0.052 0.000 1.004 591 D CA 0.700 54.730 54.000 0.051 0.000 0.880 591 D CB -0.610 40.219 40.800 0.049 0.000 0.911 591 D HN 0.158 nan 8.370 nan 0.000 0.528 592 T N 3.511 118.110 114.554 0.074 0.000 2.793 592 T HA 0.135 4.487 4.350 0.004 0.000 0.289 592 T C -2.218 172.493 174.700 0.019 0.000 0.956 592 T CA -0.833 61.292 62.100 0.042 0.000 1.177 592 T CB 0.812 69.706 68.868 0.042 0.000 0.897 592 T HN -0.045 nan 8.240 nan 0.000 0.533 593 P HA 0.236 nan 4.420 nan 0.000 0.271 593 P C -0.271 177.023 177.300 -0.010 0.000 1.226 593 P CA -0.623 62.477 63.100 -0.001 0.000 0.765 593 P CB 0.482 32.179 31.700 -0.005 0.000 0.835 594 L N 0.000 121.218 121.223 -0.009 0.000 2.949 594 L HA 0.000 4.343 4.340 0.004 0.000 0.249 594 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 594 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 594 L HN 0.000 nan 8.230 nan 0.000 0.502