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 2ql2_1_C DATA FIRST_RESID 543 DATA SEQUENCE RRMANNARER VRVRDINEAF RELGRMCQLH LKSDXXQTKL LILQQAVQVI DATA SEQUENCE LGLEQQVRER 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 543 R HA 0.000 nan 4.340 nan 0.000 0.208 543 R C 0.000 176.301 176.300 0.002 0.000 0.893 543 R CA 0.000 56.101 56.100 0.002 0.000 0.921 543 R CB 0.000 30.301 30.300 0.002 0.000 0.687 544 R N 1.067 121.568 120.500 0.002 0.000 2.066 544 R HA 0.256 4.598 4.340 0.003 0.000 0.232 544 R C 2.545 178.847 176.300 0.002 0.000 1.131 544 R CA 2.177 58.278 56.100 0.002 0.000 0.955 544 R CB -1.203 29.099 30.300 0.002 0.000 0.851 544 R HN 0.634 nan 8.270 nan 0.000 0.432 545 M N 0.390 119.991 119.600 0.002 0.000 2.229 545 M HA 0.007 4.489 4.480 0.003 0.000 0.264 545 M C 2.832 179.134 176.300 0.003 0.000 1.063 545 M CA 1.522 56.823 55.300 0.002 0.000 1.114 545 M CB -0.204 32.397 32.600 0.002 0.000 1.387 545 M HN 0.511 nan 8.290 nan 0.000 0.420 546 A N 0.943 123.764 122.820 0.003 0.000 1.933 546 A HA -0.162 4.160 4.320 0.003 0.000 0.218 546 A C 1.888 179.474 177.584 0.004 0.000 1.175 546 A CA 1.734 53.773 52.037 0.003 0.000 0.628 546 A CB -0.662 18.340 19.000 0.003 0.000 0.814 546 A HN 0.461 nan 8.150 nan 0.000 0.444 547 N N 0.673 119.375 118.700 0.004 0.000 2.171 547 N HA -0.113 4.629 4.740 0.003 0.000 0.184 547 N C 1.229 176.741 175.510 0.005 0.000 1.021 547 N CA 1.365 54.418 53.050 0.004 0.000 0.854 547 N CB -0.571 37.918 38.487 0.004 0.000 0.994 547 N HN 0.455 nan 8.380 nan 0.000 0.426 548 N N 1.271 119.973 118.700 0.004 0.000 2.289 548 N HA -0.053 4.689 4.740 0.003 0.000 0.184 548 N C 1.583 177.095 175.510 0.004 0.000 1.016 548 N CA 0.881 53.934 53.050 0.004 0.000 0.872 548 N CB -0.296 38.193 38.487 0.003 0.000 0.973 548 N HN 0.240 nan 8.380 nan 0.000 0.433 549 A N 1.579 124.402 122.820 0.004 0.000 1.854 549 A HA -0.056 4.266 4.320 0.003 0.000 0.214 549 A C 2.248 179.835 177.584 0.006 0.000 1.192 549 A CA 0.971 53.011 52.037 0.005 0.000 0.611 549 A CB -0.396 18.606 19.000 0.004 0.000 0.832 549 A HN 0.161 nan 8.150 nan 0.000 0.442 550 R N -0.664 119.840 120.500 0.006 0.000 2.091 550 R HA -0.138 4.204 4.340 0.003 0.000 0.238 550 R C 2.470 178.775 176.300 0.009 0.000 1.136 550 R CA 1.859 57.963 56.100 0.007 0.000 0.959 550 R CB -0.593 29.711 30.300 0.007 0.000 0.856 550 R HN 0.697 nan 8.270 nan 0.000 0.437 551 E N 1.516 121.721 120.200 0.009 0.000 2.153 551 E HA -0.181 4.171 4.350 0.003 0.000 0.194 551 E C 1.912 178.519 176.600 0.012 0.000 0.988 551 E CA 1.193 57.600 56.400 0.011 0.000 0.811 551 E CB -0.470 29.236 29.700 0.009 0.000 0.746 551 E HN 0.414 nan 8.360 nan 0.000 0.466 552 R N -0.310 120.195 120.500 0.009 0.000 2.081 552 R HA -0.052 4.290 4.340 0.003 0.000 0.235 552 R C 2.559 178.867 176.300 0.012 0.000 1.131 552 R CA 1.382 57.487 56.100 0.009 0.000 0.960 552 R CB -0.483 29.821 30.300 0.006 0.000 0.856 552 R HN 0.400 nan 8.270 nan 0.000 0.436 553 V N 0.756 120.677 119.914 0.012 0.000 2.244 553 V HA -0.236 3.886 4.120 0.003 0.000 0.244 553 V C 2.443 178.548 176.094 0.018 0.000 1.042 553 V CA 1.636 63.944 62.300 0.014 0.000 1.006 553 V CB -0.588 31.241 31.823 0.011 0.000 0.641 553 V HN 0.306 nan 8.190 nan 0.000 0.446 554 R N -0.187 120.324 120.500 0.018 0.000 2.133 554 R HA -0.189 4.153 4.340 0.003 0.000 0.247 554 R C 2.030 178.350 176.300 0.033 0.000 1.151 554 R CA 1.917 58.031 56.100 0.023 0.000 0.971 554 R CB -0.292 30.021 30.300 0.021 0.000 0.866 554 R HN 0.446 nan 8.270 nan 0.000 0.447 555 V N 0.191 120.124 119.914 0.031 0.000 2.951 555 V HA -0.099 4.023 4.120 0.003 0.000 0.255 555 V C 2.331 178.449 176.094 0.040 0.000 1.088 555 V CA 1.448 63.771 62.300 0.038 0.000 1.109 555 V CB -0.478 31.360 31.823 0.025 0.000 0.724 555 V HN 0.367 nan 8.190 nan 0.000 0.471 556 R N 0.460 120.979 120.500 0.031 0.000 2.073 556 R HA -0.133 4.209 4.340 0.003 0.000 0.229 556 R C 1.891 178.216 176.300 0.041 0.000 1.120 556 R CA 1.811 57.928 56.100 0.030 0.000 0.967 556 R CB -0.204 30.109 30.300 0.021 0.000 0.862 556 R HN 0.465 nan 8.270 nan 0.000 0.436 557 D N 0.864 121.288 120.400 0.040 0.000 2.078 557 D HA -0.170 4.472 4.640 0.003 0.000 0.193 557 D C 2.046 178.385 176.300 0.065 0.000 0.990 557 D CA 1.493 55.518 54.000 0.042 0.000 0.827 557 D CB -0.323 40.495 40.800 0.030 0.000 0.975 557 D HN 0.290 nan 8.370 nan 0.000 0.451 558 I N 1.413 122.033 120.570 0.083 0.000 2.118 558 I HA -0.304 3.868 4.170 0.003 0.000 0.241 558 I C 2.102 178.366 176.117 0.245 0.000 1.070 558 I CA 1.028 62.414 61.300 0.144 0.000 1.327 558 I CB -0.299 37.798 38.000 0.161 0.000 1.034 558 I HN -0.023 nan 8.210 nan 0.000 0.405 559 N N 0.732 119.538 118.700 0.177 0.000 2.223 559 N HA -0.196 4.546 4.740 0.003 0.000 0.185 559 N C 1.939 177.537 175.510 0.147 0.000 1.016 559 N CA 1.845 54.987 53.050 0.153 0.000 0.863 559 N CB -0.356 38.161 38.487 0.051 0.000 0.983 559 N HN 0.561 nan 8.380 nan 0.000 0.429 560 E N 1.160 121.422 120.200 0.103 0.000 2.046 560 E HA 0.062 4.414 4.350 0.003 0.000 0.190 560 E C 2.113 178.766 176.600 0.089 0.000 0.982 560 E CA 1.261 57.707 56.400 0.077 0.000 0.800 560 E CB -0.987 28.742 29.700 0.048 0.000 0.756 560 E HN 0.392 nan 8.360 nan 0.000 0.449 561 A N -0.139 122.728 122.820 0.079 0.000 1.892 561 A HA -0.039 4.283 4.320 0.003 0.000 0.218 561 A C 2.217 179.830 177.584 0.048 0.000 1.188 561 A CA 1.773 53.830 52.037 0.033 0.000 0.631 561 A CB -0.784 18.206 19.000 -0.017 0.000 0.822 561 A HN 0.477 nan 8.150 nan 0.000 0.447 562 F N 0.099 120.052 119.950 0.006 0.000 2.091 562 F HA -0.229 4.299 4.527 0.001 0.000 0.299 562 F C 3.125 178.930 175.800 0.007 0.000 1.103 562 F CA 2.475 60.479 58.000 0.007 0.000 1.228 562 F CB -0.587 38.416 39.000 0.005 0.000 0.984 562 F HN 0.338 nan 8.300 nan 0.000 0.477 563 R N 0.393 121.024 120.500 0.218 0.000 2.081 563 R HA -0.092 4.250 4.340 0.003 0.000 0.235 563 R C 2.080 178.429 176.300 0.082 0.000 1.131 563 R CA 2.033 58.206 56.100 0.122 0.000 0.960 563 R CB -2.082 28.266 30.300 0.080 0.000 0.856 563 R HN 0.435 nan 8.270 nan 0.000 0.436 564 E N 0.767 121.006 120.200 0.065 0.000 2.038 564 E HA -0.057 4.295 4.350 0.003 0.000 0.195 564 E C 2.125 178.747 176.600 0.036 0.000 1.000 564 E CA 1.525 57.948 56.400 0.039 0.000 0.803 564 E CB -0.739 28.976 29.700 0.025 0.000 0.750 564 E HN 0.539 nan 8.360 nan 0.000 0.448 565 L N 0.884 122.126 121.223 0.031 0.000 2.083 565 L HA 0.089 4.431 4.340 0.003 0.000 0.209 565 L C 2.718 179.619 176.870 0.052 0.000 1.083 565 L CA 2.469 57.322 54.840 0.023 0.000 0.752 565 L CB -0.834 41.209 42.059 -0.026 0.000 0.899 565 L HN 0.344 nan 8.230 nan 0.000 0.433 566 G N -1.290 107.557 108.800 0.078 0.000 2.422 566 G HA2 -0.337 3.625 3.960 0.003 0.000 0.218 566 G HA3 -0.337 3.625 3.960 0.003 0.000 0.218 566 G C 1.783 176.715 174.900 0.052 0.000 1.146 566 G CA 1.405 46.552 45.100 0.079 0.000 0.769 566 G HN 0.544 nan 8.290 nan 0.000 0.547 567 R N 0.579 121.103 120.500 0.040 0.000 2.070 567 R HA 0.111 4.452 4.340 0.003 0.000 0.233 567 R C 2.512 178.816 176.300 0.007 0.000 1.137 567 R CA 1.912 58.023 56.100 0.018 0.000 0.945 567 R CB -1.151 29.157 30.300 0.012 0.000 0.845 567 R HN 0.448 nan 8.270 nan 0.000 0.430 568 M N 0.087 119.699 119.600 0.021 0.000 2.106 568 M HA -0.206 4.276 4.480 0.003 0.000 0.259 568 M C 2.684 179.031 176.300 0.078 0.000 1.068 568 M CA 1.842 57.159 55.300 0.028 0.000 1.100 568 M CB -0.696 31.957 32.600 0.089 0.000 1.351 568 M HN 0.532 nan 8.290 nan 0.000 0.404 569 C N 0.188 119.546 119.300 0.097 0.000 2.425 569 C HA -0.183 4.279 4.460 0.003 0.000 0.277 569 C C 3.379 178.411 174.990 0.071 0.000 1.280 569 C CA 1.708 60.795 59.018 0.115 0.000 1.744 569 C CB -1.571 26.217 27.740 0.080 0.000 1.989 569 C HN 0.698 nan 8.230 nan 0.000 0.491 570 Q N 0.027 119.845 119.800 0.030 0.000 2.170 570 Q HA 0.027 4.369 4.340 0.003 0.000 0.203 570 Q C 2.308 178.289 176.000 -0.030 0.000 0.976 570 Q CA 2.218 58.025 55.803 0.007 0.000 0.858 570 Q CB -1.206 27.534 28.738 0.002 0.000 0.907 570 Q HN 0.775 nan 8.270 nan 0.000 0.433 571 L N -0.098 121.069 121.223 -0.093 0.000 1.976 571 L HA -0.194 4.148 4.340 0.003 0.000 0.209 571 L C 2.575 179.309 176.870 -0.227 0.000 1.071 571 L CA 2.562 57.277 54.840 -0.208 0.000 0.746 571 L CB -1.989 39.852 42.059 -0.364 0.000 0.890 571 L HN 0.829 nan 8.230 nan 0.000 0.432 572 H N -0.600 118.473 119.070 0.005 0.000 2.428 572 H HA 0.068 4.626 4.556 0.003 0.000 0.296 572 H C 2.063 177.394 175.328 0.004 0.000 1.062 572 H CA 1.585 57.635 56.048 0.004 0.000 1.350 572 H CB 0.258 30.022 29.762 0.003 0.000 1.403 572 H HN 0.546 nan 8.280 nan 0.000 0.533 573 L N -0.149 121.134 121.223 0.100 0.000 2.607 573 L HA 0.045 4.387 4.340 0.003 0.000 0.228 573 L C 1.858 178.747 176.870 0.031 0.000 1.123 573 L CA 0.682 55.558 54.840 0.061 0.000 0.890 573 L CB 0.053 42.145 42.059 0.056 0.000 1.103 573 L HN 0.291 nan 8.230 nan 0.000 0.468 574 K N -0.894 119.514 120.400 0.013 0.000 11.093 574 K HA -0.330 3.992 4.320 0.003 0.000 0.522 574 K C 0.800 177.402 176.600 0.003 0.000 0.412 574 K CA 1.198 57.486 56.287 0.001 0.000 1.899 574 K CB -2.372 30.132 32.500 0.006 0.000 0.786 574 K HN 0.275 nan 8.250 nan 0.000 1.241 575 S N 2.235 117.940 115.700 0.009 0.000 4.667 575 S HA 0.281 4.753 4.470 0.003 0.000 0.551 575 S C 0.408 175.012 174.600 0.006 0.000 0.855 575 S CA 1.306 59.512 58.200 0.009 0.000 1.181 575 S CB -1.633 61.576 63.200 0.015 0.000 1.890 575 S HN 1.737 nan 8.310 nan 0.000 0.374 580 T N -2.056 112.494 114.554 -0.007 0.000 2.862 580 T HA 0.375 4.727 4.350 0.003 0.000 0.276 580 T C 1.102 175.776 174.700 -0.044 0.000 0.974 580 T CA -0.641 61.434 62.100 -0.041 0.000 0.966 580 T CB 1.305 70.151 68.868 -0.037 0.000 1.072 580 T HN 0.423 nan 8.240 nan 0.000 0.538 581 K N -0.285 120.027 120.400 -0.148 0.000 2.097 581 K HA -0.054 4.268 4.320 0.003 0.000 0.206 581 K C 2.005 178.660 176.600 0.092 0.000 1.049 581 K CA 0.842 57.009 56.287 -0.200 0.000 0.933 581 K CB -0.502 31.566 32.500 -0.720 0.000 0.717 581 K HN 0.392 nan 8.250 nan 0.000 0.442 582 L N 1.445 122.688 121.223 0.033 0.000 2.017 582 L HA -0.135 4.207 4.340 0.003 0.000 0.208 582 L C 2.115 179.030 176.870 0.075 0.000 1.073 582 L CA 1.339 56.219 54.840 0.067 0.000 0.745 582 L CB -0.567 41.509 42.059 0.029 0.000 0.894 582 L HN 0.064 nan 8.230 nan 0.000 0.432 583 L N -0.550 120.705 121.223 0.054 0.000 2.083 583 L HA -0.161 4.181 4.340 0.003 0.000 0.209 583 L C 2.320 179.235 176.870 0.075 0.000 1.083 583 L CA 1.735 56.606 54.840 0.051 0.000 0.752 583 L CB -0.523 41.557 42.059 0.034 0.000 0.899 583 L HN 0.318 nan 8.230 nan 0.000 0.433 584 I N -1.346 119.293 120.570 0.115 0.000 2.252 584 I HA -0.304 3.868 4.170 0.003 0.000 0.245 584 I C 2.278 178.469 176.117 0.124 0.000 1.102 584 I CA 1.093 62.479 61.300 0.143 0.000 1.385 584 I CB -0.237 37.911 38.000 0.248 0.000 1.064 584 I HN 0.242 nan 8.210 nan 0.000 0.414 585 L N 0.037 121.353 121.223 0.155 0.000 2.141 585 L HA -0.219 4.123 4.340 0.003 0.000 0.209 585 L C 2.590 179.490 176.870 0.050 0.000 1.094 585 L CA 1.327 56.219 54.840 0.087 0.000 0.763 585 L CB -0.494 41.634 42.059 0.115 0.000 0.908 585 L HN 0.336 nan 8.230 nan 0.000 0.437 586 Q N -0.563 119.270 119.800 0.056 0.000 2.083 586 Q HA -0.199 4.143 4.340 0.003 0.000 0.198 586 Q C 2.223 178.241 176.000 0.030 0.000 0.969 586 Q CA 1.160 56.985 55.803 0.036 0.000 0.838 586 Q CB -0.093 28.666 28.738 0.035 0.000 0.900 586 Q HN 0.560 nan 8.270 nan 0.000 0.436 587 Q N 0.506 120.329 119.800 0.039 0.000 2.084 587 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 587 Q C 2.207 178.224 176.000 0.029 0.000 0.978 587 Q CA 1.276 57.100 55.803 0.036 0.000 0.844 587 Q CB -0.274 28.492 28.738 0.047 0.000 0.898 587 Q HN 0.369 nan 8.270 nan 0.000 0.426 588 A N 0.530 123.366 122.820 0.027 0.000 1.892 588 A HA -0.196 4.126 4.320 0.003 0.000 0.218 588 A C 2.365 179.946 177.584 -0.005 0.000 1.188 588 A CA 1.693 53.736 52.037 0.010 0.000 0.631 588 A CB -0.922 18.075 19.000 -0.006 0.000 0.822 588 A HN 0.227 nan 8.150 nan 0.000 0.447 589 V N -0.145 119.768 119.914 -0.002 0.000 2.261 589 V HA -0.328 3.794 4.120 0.003 0.000 0.246 589 V C 2.751 178.840 176.094 -0.009 0.000 1.047 589 V CA 2.395 64.690 62.300 -0.008 0.000 1.015 589 V CB -0.798 31.024 31.823 -0.002 0.000 0.642 589 V HN 0.764 nan 8.190 nan 0.000 0.446 590 Q N -0.402 119.398 119.800 -0.000 0.000 2.061 590 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 590 Q C 2.277 178.270 176.000 -0.011 0.000 0.984 590 Q CA 2.395 58.197 55.803 -0.001 0.000 0.846 590 Q CB -0.139 28.605 28.738 0.009 0.000 0.902 590 Q HN 0.521 nan 8.270 nan 0.000 0.421 591 V N 1.040 120.949 119.914 -0.010 0.000 2.287 591 V HA -0.305 3.817 4.120 0.003 0.000 0.248 591 V C 2.312 178.355 176.094 -0.084 0.000 1.053 591 V CA 1.861 64.139 62.300 -0.037 0.000 1.027 591 V CB -0.504 31.311 31.823 -0.015 0.000 0.646 591 V HN 0.399 nan 8.190 nan 0.000 0.447 592 I N -0.622 119.908 120.570 -0.067 0.000 2.226 592 I HA -0.258 3.914 4.170 0.003 0.000 0.245 592 I C 2.348 178.430 176.117 -0.058 0.000 1.100 592 I CA 1.520 62.777 61.300 -0.073 0.000 1.374 592 I CB -0.330 37.639 38.000 -0.051 0.000 1.057 592 I HN 0.263 nan 8.210 nan 0.000 0.413 593 L N 0.355 121.554 121.223 -0.040 0.000 2.017 593 L HA -0.162 4.180 4.340 0.003 0.000 0.208 593 L C 2.693 179.543 176.870 -0.033 0.000 1.073 593 L CA 1.741 56.563 54.840 -0.030 0.000 0.745 593 L CB -1.281 40.767 42.059 -0.020 0.000 0.894 593 L HN 0.333 nan 8.230 nan 0.000 0.432 594 G N -0.285 108.493 108.800 -0.036 0.000 2.448 594 G HA2 -0.212 3.750 3.960 0.003 0.000 0.219 594 G HA3 -0.212 3.750 3.960 0.003 0.000 0.219 594 G C 1.497 176.369 174.900 -0.047 0.000 1.127 594 G CA 0.465 45.545 45.100 -0.033 0.000 0.766 594 G HN 0.132 nan 8.290 nan 0.000 0.552 595 L N 0.223 121.401 121.223 -0.075 0.000 2.162 595 L HA 0.171 4.513 4.340 0.003 0.000 0.205 595 L C 2.674 179.510 176.870 -0.057 0.000 1.086 595 L CA 1.140 55.928 54.840 -0.086 0.000 0.778 595 L CB -0.574 41.396 42.059 -0.148 0.000 0.928 595 L HN 0.272 nan 8.230 nan 0.000 0.446 596 E N -0.900 119.271 120.200 -0.050 0.000 2.077 596 E HA -0.296 4.056 4.350 0.003 0.000 0.193 596 E C 2.047 178.631 176.600 -0.027 0.000 0.989 596 E CA 1.052 57.431 56.400 -0.035 0.000 0.800 596 E CB -0.080 29.602 29.700 -0.031 0.000 0.746 596 E HN 0.337 nan 8.360 nan 0.000 0.452 597 Q N 1.466 121.251 119.800 -0.025 0.000 2.077 597 Q HA -0.245 4.097 4.340 0.003 0.000 0.206 597 Q C 1.919 177.910 176.000 -0.016 0.000 0.989 597 Q CA 1.910 57.703 55.803 -0.018 0.000 0.853 597 Q CB -0.139 28.590 28.738 -0.016 0.000 0.907 597 Q HN 0.308 nan 8.270 nan 0.000 0.418 598 Q N -1.091 118.697 119.800 -0.020 0.000 2.079 598 Q HA -0.089 4.253 4.340 0.003 0.000 0.200 598 Q C 2.147 178.139 176.000 -0.014 0.000 0.974 598 Q CA 1.615 57.409 55.803 -0.015 0.000 0.840 598 Q CB -0.015 28.713 28.738 -0.016 0.000 0.898 598 Q HN 0.267 nan 8.270 nan 0.000 0.430 599 V N 1.287 121.190 119.914 -0.018 0.000 2.515 599 V HA -0.227 3.895 4.120 0.003 0.000 0.250 599 V C 2.369 178.456 176.094 -0.012 0.000 1.058 599 V CA 1.515 63.805 62.300 -0.015 0.000 1.064 599 V CB -0.603 31.208 31.823 -0.019 0.000 0.675 599 V HN 0.342 nan 8.190 nan 0.000 0.461 600 R N 1.493 121.985 120.500 -0.013 0.000 2.120 600 R HA -0.177 4.165 4.340 0.003 0.000 0.234 600 R C 1.912 178.207 176.300 -0.008 0.000 1.123 600 R CA 2.144 58.238 56.100 -0.010 0.000 0.975 600 R CB -0.152 30.142 30.300 -0.011 0.000 0.866 600 R HN 0.821 nan 8.270 nan 0.000 0.446 601 E N -1.020 119.176 120.200 -0.007 0.000 2.481 601 E HA 0.143 4.495 4.350 0.003 0.000 0.198 601 E C 0.907 177.505 176.600 -0.004 0.000 1.027 601 E CA -0.059 56.337 56.400 -0.005 0.000 0.900 601 E CB -0.090 29.607 29.700 -0.005 0.000 0.993 601 E HN 0.181 nan 8.360 nan 0.000 0.482 602 R N 0.000 120.497 120.500 -0.005 0.000 2.786 602 R HA 0.000 4.342 4.340 0.003 0.000 0.208 602 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 602 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 602 R HN 0.000 nan 8.270 nan 0.000 0.535