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 3mb2_1_J DATA FIRST_RESID 1 DATA SEQUENCE PMLEVFYSGD RPPDRTRKQA FAAEASAIFQ RVIGTPPGRL QLIIQIVSPE DATA SEQUENCE NTLAVIDLD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.177 177.300 -0.205 0.000 1.155 1 P CA 0.000 63.018 63.100 -0.137 0.000 0.800 1 P CB 0.000 31.589 31.700 -0.185 0.000 0.726 2 M N 1.372 120.893 119.600 -0.132 0.000 2.393 2 M HA 0.643 5.123 4.480 0.000 0.000 0.299 2 M C -1.998 174.268 176.300 -0.056 0.000 1.103 2 M CA -0.873 54.367 55.300 -0.100 0.000 0.910 2 M CB 2.094 34.672 32.600 -0.037 0.000 1.659 2 M HN 0.461 nan 8.290 nan 0.000 0.445 3 L N 4.266 125.459 121.223 -0.051 0.000 2.441 3 L HA 0.542 4.883 4.340 0.000 0.000 0.270 3 L C -1.399 175.493 176.870 0.037 0.000 0.973 3 L CA -0.276 54.593 54.840 0.049 0.000 0.842 3 L CB 1.967 44.079 42.059 0.088 0.000 1.239 3 L HN 0.842 nan 8.230 nan 0.000 0.406 4 E N 3.417 123.639 120.200 0.037 0.000 2.175 4 E HA 0.500 4.850 4.350 0.000 0.000 0.278 4 E C -1.165 175.369 176.600 -0.110 0.000 0.969 4 E CA -0.591 55.754 56.400 -0.092 0.000 0.796 4 E CB 2.773 32.432 29.700 -0.068 0.000 1.104 4 E HN 0.288 nan 8.360 nan 0.000 0.395 5 V N 3.916 123.675 119.914 -0.259 0.000 2.555 5 V HA 0.427 4.547 4.120 0.000 0.000 0.302 5 V C -0.952 174.898 176.094 -0.406 0.000 1.038 5 V CA -0.774 61.418 62.300 -0.179 0.000 0.887 5 V CB 0.895 32.641 31.823 -0.129 0.000 0.991 5 V HN 0.538 nan 8.190 nan 0.000 0.434 6 F N 4.325 124.292 119.950 0.028 0.000 2.460 6 F HA 0.579 5.106 4.527 0.000 0.000 0.341 6 F C -0.549 175.276 175.800 0.042 0.000 1.130 6 F CA -0.579 57.440 58.000 0.031 0.000 0.962 6 F CB 1.420 40.424 39.000 0.006 0.000 1.171 6 F HN 0.511 nan 8.300 nan 0.000 0.436 7 Y N 2.096 122.443 120.300 0.077 0.000 2.446 7 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 7 Y C -0.804 175.118 175.900 0.036 0.000 0.984 7 Y CA -0.638 57.475 58.100 0.022 0.000 1.058 7 Y CB 1.979 40.410 38.460 -0.048 0.000 1.220 7 Y HN 0.521 nan 8.280 nan 0.000 0.455 8 S N 3.374 118.542 115.700 -0.887 0.000 2.546 8 S HA 0.877 5.347 4.470 0.000 0.000 0.272 8 S C -0.925 173.226 174.600 -0.748 0.000 1.140 8 S CA 0.149 58.035 58.200 -0.523 0.000 0.920 8 S CB 1.230 64.298 63.200 -0.220 0.000 1.083 8 S HN 1.406 nan 8.310 nan 0.000 0.476 9 G N 2.678 111.296 108.800 -0.304 0.000 2.451 9 G HA2 0.384 4.344 3.960 0.000 0.000 0.292 9 G HA3 0.384 4.344 3.960 0.000 0.000 0.292 9 G C -0.740 174.193 174.900 0.055 0.000 1.427 9 G CA -0.600 44.436 45.100 -0.106 0.000 0.792 9 G HN 0.525 nan 8.290 nan 0.000 0.498 10 D N -0.453 119.979 120.400 0.052 0.000 2.221 10 D HA -0.030 4.610 4.640 0.000 0.000 0.204 10 D C 1.345 177.692 176.300 0.079 0.000 0.982 10 D CA 1.164 55.195 54.000 0.051 0.000 0.857 10 D CB 0.078 40.899 40.800 0.035 0.000 0.934 10 D HN 0.505 nan 8.370 nan 0.000 0.475 11 R N 0.511 121.087 120.500 0.127 0.000 2.352 11 R HA 0.418 4.758 4.340 0.000 0.000 0.304 11 R C -2.743 173.627 176.300 0.116 0.000 1.104 11 R CA -1.742 54.419 56.100 0.102 0.000 0.991 11 R CB 0.437 30.774 30.300 0.063 0.000 1.140 11 R HN -0.164 nan 8.270 nan 0.000 0.540 12 P HA 0.060 nan 4.420 nan 0.000 0.261 12 P C -2.139 175.097 177.300 -0.106 0.000 1.183 12 P CA -0.837 62.270 63.100 0.012 0.000 0.761 12 P CB 0.072 31.788 31.700 0.028 0.000 0.785 13 P HA 0.025 nan 4.420 nan 0.000 0.264 13 P C -0.039 177.187 177.300 -0.123 0.000 1.193 13 P CA 0.164 63.125 63.100 -0.232 0.000 0.763 13 P CB 0.292 31.782 31.700 -0.351 0.000 0.810 14 D N 1.820 122.171 120.400 -0.082 0.000 2.369 14 D HA 0.000 4.640 4.640 0.000 0.000 0.241 14 D C 1.253 177.527 176.300 -0.044 0.000 1.271 14 D CA -0.410 53.560 54.000 -0.050 0.000 0.942 14 D CB 0.545 41.325 40.800 -0.033 0.000 1.129 14 D HN 0.323 nan 8.370 nan 0.000 0.476 15 R N -0.508 119.976 120.500 -0.027 0.000 2.096 15 R HA -0.137 4.204 4.340 0.000 0.000 0.235 15 R C 1.751 178.045 176.300 -0.010 0.000 1.127 15 R CA 1.757 57.846 56.100 -0.018 0.000 0.968 15 R CB -0.668 29.625 30.300 -0.012 0.000 0.861 15 R HN 0.563 nan 8.270 nan 0.000 0.440 16 T N 0.483 115.031 114.554 -0.010 0.000 2.699 16 T HA -0.149 4.201 4.350 0.000 0.000 0.268 16 T C 1.730 176.432 174.700 0.004 0.000 1.036 16 T CA 1.745 63.844 62.100 -0.002 0.000 1.147 16 T CB -0.173 68.692 68.868 -0.004 0.000 0.862 16 T HN 0.377 nan 8.240 nan 0.000 0.446 17 R N 0.637 121.130 120.500 -0.011 0.000 2.092 17 R HA 0.001 4.341 4.340 0.000 0.000 0.231 17 R C 2.552 178.872 176.300 0.033 0.000 1.119 17 R CA 1.180 57.276 56.100 -0.007 0.000 0.970 17 R CB -0.088 30.176 30.300 -0.061 0.000 0.864 17 R HN 0.360 nan 8.270 nan 0.000 0.440 18 K N 0.372 120.783 120.400 0.018 0.000 2.103 18 K HA -0.112 4.208 4.320 0.000 0.000 0.204 18 K C 2.177 178.832 176.600 0.093 0.000 1.052 18 K CA 1.089 57.412 56.287 0.059 0.000 0.945 18 K CB 0.058 32.565 32.500 0.011 0.000 0.722 18 K HN 0.190 nan 8.250 nan 0.000 0.443 19 Q N 0.325 120.154 119.800 0.048 0.000 2.096 19 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 19 Q C 2.203 178.229 176.000 0.042 0.000 0.982 19 Q CA 1.659 57.483 55.803 0.035 0.000 0.850 19 Q CB -0.233 28.515 28.738 0.017 0.000 0.901 19 Q HN 0.339 nan 8.270 nan 0.000 0.422 20 A N 0.484 123.339 122.820 0.058 0.000 1.883 20 A HA -0.211 4.110 4.320 0.000 0.000 0.217 20 A C 1.872 179.506 177.584 0.083 0.000 1.186 20 A CA 1.405 53.478 52.037 0.060 0.000 0.624 20 A CB -0.755 18.285 19.000 0.067 0.000 0.822 20 A HN 0.468 nan 8.150 nan 0.000 0.444 21 F N 0.704 120.650 119.950 -0.007 0.000 2.163 21 F HA 0.118 4.645 4.527 -0.000 0.000 0.297 21 F C 2.499 178.306 175.800 0.013 0.000 1.094 21 F CA 0.821 58.823 58.000 0.003 0.000 1.290 21 F CB -0.536 38.461 39.000 -0.005 0.000 1.017 21 F HN 0.252 nan 8.300 nan 0.000 0.483 22 A N 0.838 123.650 122.820 -0.014 0.000 1.873 22 A HA -0.189 4.131 4.320 0.000 0.000 0.218 22 A C 2.452 179.940 177.584 -0.160 0.000 1.193 22 A CA 2.396 54.371 52.037 -0.104 0.000 0.629 22 A CB -1.689 17.314 19.000 0.004 0.000 0.826 22 A HN 0.521 nan 8.150 nan 0.000 0.447 23 A N -0.563 122.200 122.820 -0.095 0.000 1.933 23 A HA -0.161 4.159 4.320 0.000 0.000 0.218 23 A C 1.930 179.451 177.584 -0.105 0.000 1.175 23 A CA 1.650 53.640 52.037 -0.079 0.000 0.628 23 A CB -0.541 18.435 19.000 -0.040 0.000 0.814 23 A HN 0.670 nan 8.150 nan 0.000 0.444 24 E N -0.184 119.929 120.200 -0.144 0.000 2.051 24 E HA -0.119 4.231 4.350 0.000 0.000 0.192 24 E C 2.360 178.844 176.600 -0.193 0.000 0.991 24 E CA 0.922 57.235 56.400 -0.145 0.000 0.799 24 E CB -0.324 29.299 29.700 -0.129 0.000 0.748 24 E HN 0.609 nan 8.360 nan 0.000 0.449 25 A N 1.066 123.657 122.820 -0.380 0.000 1.908 25 A HA -0.219 4.101 4.320 0.000 0.000 0.218 25 A C 2.364 179.958 177.584 0.016 0.000 1.181 25 A CA 1.813 53.701 52.037 -0.249 0.000 0.627 25 A CB -0.532 18.184 19.000 -0.474 0.000 0.818 25 A HN 0.111 nan 8.150 nan 0.000 0.445 26 S N -0.658 115.008 115.700 -0.056 0.000 2.368 26 S HA 0.015 4.485 4.470 0.000 0.000 0.224 26 S C 2.282 176.906 174.600 0.040 0.000 1.029 26 S CA 1.119 59.320 58.200 0.002 0.000 0.988 26 S CB -0.379 62.799 63.200 -0.038 0.000 0.838 26 S HN 0.796 nan 8.310 nan 0.000 0.462 27 A N 0.968 123.786 122.820 -0.004 0.000 1.969 27 A HA 0.037 4.357 4.320 0.000 0.000 0.218 27 A C 2.010 179.597 177.584 0.005 0.000 1.169 27 A CA 0.905 52.942 52.037 -0.001 0.000 0.635 27 A CB -0.560 18.428 19.000 -0.020 0.000 0.810 27 A HN 0.488 nan 8.150 nan 0.000 0.445 28 I N -1.900 118.665 120.570 -0.008 0.000 2.202 28 I HA -0.224 3.946 4.170 0.000 0.000 0.242 28 I C 2.195 178.266 176.117 -0.077 0.000 1.091 28 I CA 1.309 62.570 61.300 -0.066 0.000 1.368 28 I CB -0.321 37.604 38.000 -0.124 0.000 1.058 28 I HN 0.320 nan 8.210 nan 0.000 0.410 29 F N 0.727 120.644 119.950 -0.054 0.000 2.171 29 F HA -0.274 4.253 4.527 0.000 0.000 0.300 29 F C 2.746 178.528 175.800 -0.030 0.000 1.090 29 F CA 1.816 59.793 58.000 -0.038 0.000 1.293 29 F CB -0.421 38.554 39.000 -0.041 0.000 1.013 29 F HN 0.139 nan 8.300 nan 0.000 0.486 30 Q N 0.600 120.485 119.800 0.141 0.000 2.079 30 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 30 Q C 2.507 178.527 176.000 0.033 0.000 0.974 30 Q CA 1.451 57.297 55.803 0.072 0.000 0.840 30 Q CB -0.205 28.559 28.738 0.043 0.000 0.898 30 Q HN 0.352 nan 8.270 nan 0.000 0.430 31 R N -0.157 120.349 120.500 0.010 0.000 2.090 31 R HA -0.076 4.264 4.340 0.000 0.000 0.228 31 R C 1.938 178.226 176.300 -0.021 0.000 1.110 31 R CA 1.392 57.487 56.100 -0.009 0.000 0.973 31 R CB 0.026 30.314 30.300 -0.019 0.000 0.869 31 R HN 0.237 nan 8.270 nan 0.000 0.440 32 V N 1.792 121.678 119.914 -0.045 0.000 2.379 32 V HA -0.112 4.008 4.120 0.000 0.000 0.243 32 V C 2.138 178.212 176.094 -0.033 0.000 1.035 32 V CA 1.782 64.044 62.300 -0.063 0.000 1.035 32 V CB -0.144 31.597 31.823 -0.136 0.000 0.673 32 V HN 0.549 nan 8.190 nan 0.000 0.457 33 I N -2.476 118.092 120.570 -0.003 0.000 4.081 33 I HA 0.588 4.759 4.170 0.000 0.000 0.333 33 I C 1.174 177.322 176.117 0.053 0.000 1.413 33 I CA 0.692 62.013 61.300 0.034 0.000 1.110 33 I CB 0.542 38.582 38.000 0.066 0.000 1.082 33 I HN 0.378 nan 8.210 nan 0.000 0.402 34 G N 1.697 110.526 108.800 0.048 0.000 2.159 34 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 34 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 34 G C 0.225 175.156 174.900 0.051 0.000 0.977 34 G CA 0.334 45.459 45.100 0.041 0.000 0.652 34 G HN 0.455 nan 8.290 nan 0.000 0.531 35 T N 3.299 117.905 114.554 0.086 0.000 2.829 35 T HA 0.418 4.768 4.350 0.000 0.000 0.293 35 T C -1.799 172.920 174.700 0.033 0.000 0.970 35 T CA -0.038 62.102 62.100 0.065 0.000 1.168 35 T CB 1.284 70.211 68.868 0.098 0.000 0.911 35 T HN 0.202 nan 8.240 nan 0.000 0.535 36 P HA 0.208 nan 4.420 nan 0.000 0.271 36 P C -2.334 174.962 177.300 -0.008 0.000 1.218 36 P CA -1.609 61.492 63.100 0.002 0.000 0.780 36 P CB -0.358 31.340 31.700 -0.003 0.000 0.901 37 P HA 0.020 nan 4.420 nan 0.000 0.267 37 P C 0.855 178.140 177.300 -0.026 0.000 1.200 37 P CA 0.822 63.912 63.100 -0.017 0.000 0.772 37 P CB 0.214 31.906 31.700 -0.013 0.000 0.855 38 G N 2.347 111.125 108.800 -0.037 0.000 2.213 38 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 38 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 38 G C 1.112 175.982 174.900 -0.051 0.000 0.991 38 G CA 0.327 45.404 45.100 -0.039 0.000 0.629 38 G HN 0.587 nan 8.290 nan 0.000 0.517 39 R N -0.473 119.989 120.500 -0.063 0.000 2.307 39 R HA 0.468 4.808 4.340 0.000 0.000 0.200 39 R C 1.292 177.520 176.300 -0.121 0.000 0.893 39 R CA -0.144 55.912 56.100 -0.074 0.000 1.042 39 R CB 0.012 30.278 30.300 -0.056 0.000 1.059 39 R HN 0.376 nan 8.270 nan 0.000 0.530 40 L N 2.384 123.503 121.223 -0.174 0.000 2.540 40 L HA 0.016 4.356 4.340 0.000 0.000 0.276 40 L C -0.550 176.205 176.870 -0.193 0.000 1.212 40 L CA 0.440 55.113 54.840 -0.278 0.000 0.893 40 L CB 0.622 42.463 42.059 -0.364 0.000 1.138 40 L HN 0.279 nan 8.230 nan 0.000 0.491 41 Q N 5.654 125.341 119.800 -0.187 0.000 2.441 41 Q HA 0.259 4.599 4.340 0.000 0.000 0.234 41 Q C -0.658 175.277 176.000 -0.109 0.000 1.078 41 Q CA -0.410 55.322 55.803 -0.118 0.000 0.907 41 Q CB 1.258 29.942 28.738 -0.089 0.000 1.269 41 Q HN 0.423 nan 8.270 nan 0.000 0.502 42 L N 3.819 124.993 121.223 -0.082 0.000 2.309 42 L HA 0.545 4.885 4.340 0.000 0.000 0.282 42 L C -0.896 175.955 176.870 -0.032 0.000 1.036 42 L CA -0.200 54.613 54.840 -0.045 0.000 0.806 42 L CB 0.901 42.947 42.059 -0.023 0.000 1.220 42 L HN 0.477 nan 8.230 nan 0.000 0.429 43 I N 6.677 127.226 120.570 -0.036 0.000 2.497 43 I HA 0.332 4.503 4.170 0.000 0.000 0.284 43 I C -0.921 175.129 176.117 -0.111 0.000 1.060 43 I CA -0.339 60.918 61.300 -0.071 0.000 1.071 43 I CB 1.677 39.620 38.000 -0.095 0.000 1.216 43 I HN 0.499 nan 8.210 nan 0.000 0.442 44 I N 6.030 126.547 120.570 -0.087 0.000 2.336 44 I HA 0.242 4.413 4.170 0.000 0.000 0.292 44 I C -0.143 175.889 176.117 -0.142 0.000 0.991 44 I CA -0.350 60.878 61.300 -0.119 0.000 1.227 44 I CB 1.120 39.082 38.000 -0.063 0.000 1.366 44 I HN 0.420 nan 8.210 nan 0.000 0.466 45 Q N 7.019 126.688 119.800 -0.218 0.000 2.333 45 Q HA 0.459 4.799 4.340 0.000 0.000 0.265 45 Q C -0.914 175.087 176.000 0.001 0.000 0.989 45 Q CA -0.815 54.903 55.803 -0.141 0.000 0.842 45 Q CB 2.744 31.319 28.738 -0.271 0.000 1.262 45 Q HN 0.438 nan 8.270 nan 0.000 0.451 46 I N 3.131 123.729 120.570 0.046 0.000 2.291 46 I HA 0.155 4.325 4.170 0.000 0.000 0.290 46 I C 0.186 176.371 176.117 0.113 0.000 1.050 46 I CA -0.647 60.722 61.300 0.114 0.000 1.245 46 I CB 0.871 38.918 38.000 0.080 0.000 1.405 46 I HN 0.265 nan 8.210 nan 0.000 0.478 47 V N 7.390 127.384 119.914 0.133 0.000 2.383 47 V HA 0.422 4.542 4.120 0.000 0.000 0.275 47 V C 0.661 176.790 176.094 0.058 0.000 1.036 47 V CA -0.341 62.018 62.300 0.098 0.000 0.889 47 V CB 1.579 33.474 31.823 0.120 0.000 0.985 47 V HN 0.897 nan 8.190 nan 0.000 0.459 48 S N 7.211 122.940 115.700 0.047 0.000 2.560 48 S HA 0.304 4.774 4.470 0.000 0.000 0.284 48 S C -1.499 173.106 174.600 0.009 0.000 1.327 48 S CA -0.184 58.035 58.200 0.031 0.000 1.055 48 S CB 1.015 64.232 63.200 0.028 0.000 0.868 48 S HN 0.742 nan 8.310 nan 0.000 0.506 49 P HA -0.075 nan 4.420 nan 0.000 0.219 49 P C 0.859 178.150 177.300 -0.014 0.000 1.146 49 P CA 1.214 64.303 63.100 -0.018 0.000 0.808 49 P CB -0.058 31.633 31.700 -0.016 0.000 0.779 50 E N -0.799 119.398 120.200 -0.005 0.000 2.265 50 E HA -0.144 4.206 4.350 0.000 0.000 0.196 50 E C 0.928 177.524 176.600 -0.006 0.000 0.996 50 E CA 1.013 57.411 56.400 -0.004 0.000 0.832 50 E CB -0.958 28.743 29.700 0.001 0.000 0.756 50 E HN 0.444 nan 8.360 nan 0.000 0.491 51 N N -0.571 118.126 118.700 -0.005 0.000 2.238 51 N HA 0.111 4.851 4.740 0.000 0.000 0.222 51 N C -0.573 174.927 175.510 -0.016 0.000 1.133 51 N CA -0.028 53.019 53.050 -0.004 0.000 0.854 51 N CB 0.781 39.273 38.487 0.009 0.000 1.041 51 N HN -0.084 nan 8.380 nan 0.000 0.510 52 T N -0.210 114.330 114.554 -0.024 0.000 2.858 52 T HA 0.216 4.566 4.350 0.000 0.000 0.285 52 T C 0.835 175.513 174.700 -0.037 0.000 1.052 52 T CA -0.590 61.487 62.100 -0.038 0.000 1.009 52 T CB 1.724 70.564 68.868 -0.046 0.000 1.241 52 T HN -0.131 nan 8.240 nan 0.000 0.542 53 L N 1.731 122.929 121.223 -0.043 0.000 2.265 53 L HA 0.124 4.464 4.340 0.000 0.000 0.215 53 L C 2.310 179.161 176.870 -0.032 0.000 1.117 53 L CA 1.618 56.436 54.840 -0.037 0.000 0.782 53 L CB -0.637 41.398 42.059 -0.040 0.000 0.914 53 L HN 0.799 nan 8.230 nan 0.000 0.441 54 A N -1.677 121.122 122.820 -0.035 0.000 2.216 54 A HA -0.107 4.214 4.320 0.000 0.000 0.214 54 A C 2.321 179.891 177.584 -0.023 0.000 1.160 54 A CA 1.135 53.154 52.037 -0.031 0.000 0.725 54 A CB -0.864 18.114 19.000 -0.038 0.000 0.784 54 A HN 0.267 nan 8.150 nan 0.000 0.472 55 V N -0.090 119.811 119.914 -0.021 0.000 2.720 55 V HA -0.219 3.901 4.120 0.000 0.000 0.256 55 V C 2.088 178.174 176.094 -0.013 0.000 1.082 55 V CA 1.930 64.221 62.300 -0.015 0.000 1.101 55 V CB -0.517 31.298 31.823 -0.014 0.000 0.693 55 V HN 0.636 nan 8.190 nan 0.000 0.479 56 I N 0.080 120.642 120.570 -0.015 0.000 2.286 56 I HA -0.123 4.047 4.170 0.000 0.000 0.248 56 I C 0.832 176.942 176.117 -0.011 0.000 1.115 56 I CA 1.748 63.041 61.300 -0.013 0.000 1.392 56 I CB -0.028 37.964 38.000 -0.014 0.000 1.065 56 I HN 0.369 nan 8.210 nan 0.000 0.418 57 D N 0.262 120.655 120.400 -0.012 0.000 2.364 57 D HA 0.284 4.924 4.640 0.000 0.000 0.251 57 D C -0.814 175.480 176.300 -0.009 0.000 1.282 57 D CA -0.273 53.721 54.000 -0.010 0.000 0.927 57 D CB 0.469 41.264 40.800 -0.009 0.000 1.267 57 D HN -0.056 nan 8.370 nan 0.000 0.531 58 L N 2.981 124.199 121.223 -0.008 0.000 2.363 58 L HA 0.292 4.632 4.340 0.000 0.000 0.286 58 L C 0.722 177.590 176.870 -0.004 0.000 1.106 58 L CA -0.745 54.092 54.840 -0.006 0.000 0.859 58 L CB 0.241 42.297 42.059 -0.005 0.000 1.223 58 L HN 0.243 nan 8.230 nan 0.000 0.446 59 D N 0.000 120.397 120.400 -0.004 0.000 0.000 59 D HA 0.000 4.640 4.640 0.000 0.000 0.000 59 D CA 0.000 53.998 54.000 -0.003 0.000 0.000 59 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 59 D HN 0.000 nan 8.370 nan 0.000 0.000