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 1y62_1_B DATA FIRST_RESID 3 DATA SEQUENCE RPSLcDLPAD SGSGTKAEKR IYYNSARKQc LRFDYTGQGG NENNFRRTYD DATA SEQUENCE cQRTcL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.284 176.300 -0.027 0.000 0.893 3 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 3 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 4 P HA 0.057 nan 4.420 nan 0.000 0.268 4 P C 0.308 177.616 177.300 0.013 0.000 1.208 4 P CA -0.254 62.847 63.100 0.002 0.000 0.777 4 P CB 1.133 32.843 31.700 0.016 0.000 0.875 5 S N 1.110 116.819 115.700 0.016 0.000 2.419 5 S HA -0.126 4.343 4.470 -0.002 0.000 0.233 5 S C 1.617 176.238 174.600 0.034 0.000 1.016 5 S CA 1.300 59.513 58.200 0.022 0.000 0.974 5 S CB -0.795 62.414 63.200 0.014 0.000 0.786 5 S HN 0.487 nan 8.310 nan 0.000 0.492 6 L N 0.661 121.904 121.223 0.034 0.000 2.187 6 L HA 0.012 4.351 4.340 -0.002 0.000 0.213 6 L C 2.303 179.229 176.870 0.092 0.000 1.100 6 L CA 1.476 56.341 54.840 0.043 0.000 0.765 6 L CB -1.766 40.306 42.059 0.021 0.000 0.904 6 L HN 0.288 nan 8.230 nan 0.000 0.437 7 c N 0.906 119.573 118.600 0.112 0.000 2.419 7 c HA -0.078 4.491 4.570 -0.002 0.000 0.283 7 c C 1.971 176.207 174.090 0.244 0.000 1.373 7 c CA 0.714 57.160 56.329 0.194 0.000 1.781 7 c CB -1.239 41.316 42.510 0.076 0.000 1.886 7 c HN 0.632 nan 8.230 nan 0.000 0.520 8 D N 0.626 121.110 120.400 0.139 0.000 2.350 8 D HA 0.144 4.783 4.640 -0.002 0.000 0.213 8 D C 0.721 177.062 176.300 0.068 0.000 1.031 8 D CA 0.219 54.281 54.000 0.102 0.000 0.861 8 D CB -0.059 40.781 40.800 0.067 0.000 0.926 8 D HN 0.458 nan 8.370 nan 0.000 0.520 9 L N 2.377 123.640 121.223 0.067 0.000 2.473 9 L HA 0.157 4.496 4.340 -0.002 0.000 0.268 9 L C -1.832 175.049 176.870 0.019 0.000 1.215 9 L CA -1.213 53.644 54.840 0.029 0.000 0.823 9 L CB -0.040 42.027 42.059 0.013 0.000 1.099 9 L HN -0.148 nan 8.230 nan 0.000 0.483 10 P HA 0.222 nan 4.420 nan 0.000 0.284 10 P C -1.153 175.997 177.300 -0.249 0.000 1.258 10 P CA -0.649 62.397 63.100 -0.090 0.000 0.824 10 P CB 1.336 32.988 31.700 -0.080 0.000 1.038 11 A N 1.776 124.279 122.820 -0.527 0.000 2.520 11 A HA 0.183 4.502 4.320 -0.002 0.000 0.245 11 A C 0.124 177.395 177.584 -0.522 0.000 1.072 11 A CA 0.500 51.910 52.037 -1.044 0.000 0.761 11 A CB -0.657 17.265 19.000 -1.796 0.000 1.004 11 A HN 0.530 nan 8.150 nan 0.000 0.499 12 D N 1.849 122.039 120.400 -0.349 0.000 2.542 12 D HA 0.363 5.002 4.640 -0.002 0.000 0.252 12 D C 0.797 177.270 176.300 0.288 0.000 1.222 12 D CA -0.281 53.711 54.000 -0.014 0.000 0.895 12 D CB 1.332 42.129 40.800 -0.004 0.000 1.207 12 D HN 0.253 nan 8.370 nan 0.000 0.558 13 S N 1.659 117.539 115.700 0.300 0.000 2.419 13 S HA 0.221 4.690 4.470 -0.002 0.000 0.235 13 S C 1.246 176.051 174.600 0.341 0.000 1.019 13 S CA 0.867 59.293 58.200 0.377 0.000 0.982 13 S CB -0.466 62.848 63.200 0.190 0.000 0.789 13 S HN 0.939 nan 8.310 nan 0.000 0.490 14 G N 0.599 109.545 108.800 0.245 0.000 2.587 14 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.212 14 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.212 14 G C 0.337 175.267 174.900 0.051 0.000 1.327 14 G CA 0.072 45.278 45.100 0.176 0.000 0.898 14 G HN 0.834 nan 8.290 nan 0.000 0.551 15 S N -0.652 115.052 115.700 0.006 0.000 2.666 15 S HA 0.595 5.064 4.470 -0.002 0.000 0.239 15 S C 1.270 175.838 174.600 -0.053 0.000 1.031 15 S CA 1.024 59.214 58.200 -0.016 0.000 1.015 15 S CB 0.634 63.834 63.200 0.000 0.000 0.981 15 S HN 2.019 nan 8.310 nan 0.000 0.547 16 G N 1.264 109.998 108.800 -0.110 0.000 2.516 16 G HA2 0.428 4.387 3.960 -0.002 0.000 0.276 16 G HA3 0.428 4.387 3.960 -0.002 0.000 0.276 16 G C 0.260 175.094 174.900 -0.109 0.000 1.390 16 G CA 0.166 45.189 45.100 -0.128 0.000 1.050 16 G HN 0.296 nan 8.290 nan 0.000 0.519 17 T N -0.401 114.090 114.554 -0.104 0.000 3.040 17 T HA 0.238 4.587 4.350 -0.002 0.000 0.266 17 T C 0.693 175.342 174.700 -0.085 0.000 1.005 17 T CA -0.125 61.928 62.100 -0.078 0.000 0.906 17 T CB 0.228 69.063 68.868 -0.055 0.000 1.082 17 T HN 0.289 nan 8.240 nan 0.000 0.531 18 K N 1.733 122.061 120.400 -0.120 0.000 2.098 18 K HA 0.694 5.013 4.320 -0.002 0.000 0.257 18 K C -0.323 176.212 176.600 -0.108 0.000 0.999 18 K CA -0.513 55.708 56.287 -0.109 0.000 0.924 18 K CB 0.953 33.379 32.500 -0.124 0.000 1.028 18 K HN 0.096 nan 8.250 nan 0.000 0.466 19 A N 2.838 125.613 122.820 -0.075 0.000 2.654 19 A HA 0.235 4.554 4.320 -0.002 0.000 0.345 19 A C -0.680 176.873 177.584 -0.053 0.000 1.368 19 A CA -0.548 51.454 52.037 -0.059 0.000 0.895 19 A CB 0.033 19.011 19.000 -0.037 0.000 1.143 19 A HN 0.736 nan 8.150 nan 0.000 0.490 20 E N 1.008 121.169 120.200 -0.066 0.000 2.412 20 E HA 0.610 4.959 4.350 -0.002 0.000 0.255 20 E C -0.891 175.674 176.600 -0.057 0.000 0.933 20 E CA -1.143 55.231 56.400 -0.043 0.000 0.823 20 E CB 1.485 31.170 29.700 -0.026 0.000 1.352 20 E HN 0.309 nan 8.360 nan 0.000 0.406 21 K N 1.172 121.538 120.400 -0.056 0.000 2.427 21 K HA 0.515 4.834 4.320 -0.002 0.000 0.252 21 K C -0.625 175.889 176.600 -0.143 0.000 0.931 21 K CA -0.817 55.402 56.287 -0.113 0.000 0.793 21 K CB 2.135 34.613 32.500 -0.037 0.000 1.211 21 K HN 0.348 nan 8.250 nan 0.000 0.426 22 R N 1.250 121.535 120.500 -0.357 0.000 2.905 22 R HA 0.569 4.908 4.340 -0.002 0.000 0.260 22 R C -0.291 176.078 176.300 0.115 0.000 1.086 22 R CA -1.042 54.925 56.100 -0.222 0.000 0.978 22 R CB 1.029 31.056 30.300 -0.456 0.000 1.215 22 R HN 0.467 nan 8.270 nan 0.000 0.480 23 I N 2.213 123.011 120.570 0.379 0.000 2.378 23 I HA 0.361 4.530 4.170 -0.002 0.000 0.291 23 I C -0.356 176.191 176.117 0.716 0.000 0.992 23 I CA -0.849 60.748 61.300 0.497 0.000 1.154 23 I CB 0.960 39.130 38.000 0.282 0.000 1.315 23 I HN 0.543 nan 8.210 nan 0.000 0.448 24 Y N 5.281 125.825 120.300 0.406 0.000 2.536 24 Y HA 0.589 5.138 4.550 -0.001 0.000 0.347 24 Y C -1.360 174.644 175.900 0.172 0.000 1.000 24 Y CA -1.456 56.776 58.100 0.220 0.000 1.051 24 Y CB 1.382 39.674 38.460 -0.280 0.000 1.259 24 Y HN 0.462 nan 8.280 nan 0.000 0.468 25 Y N 4.043 124.284 120.300 -0.098 0.000 2.365 25 Y HA 0.295 4.844 4.550 -0.002 0.000 0.340 25 Y C -0.395 175.310 175.900 -0.325 0.000 1.016 25 Y CA -0.760 57.189 58.100 -0.250 0.000 1.196 25 Y CB 0.630 39.040 38.460 -0.083 0.000 1.167 25 Y HN 0.804 nan 8.280 nan 0.000 0.509 26 N N 3.703 121.824 118.700 -0.964 0.000 2.500 26 N HA 0.025 4.764 4.740 -0.002 0.000 0.236 26 N C 0.563 175.571 175.510 -0.838 0.000 1.022 26 N CA 0.397 53.050 53.050 -0.662 0.000 0.935 26 N CB 1.001 39.174 38.487 -0.524 0.000 1.147 26 N HN 0.824 nan 8.380 nan 0.000 0.512 27 S N 2.564 117.904 115.700 -0.601 0.000 2.399 27 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 27 S C 1.920 176.379 174.600 -0.236 0.000 1.022 27 S CA 0.869 58.822 58.200 -0.412 0.000 0.983 27 S CB -0.157 63.018 63.200 -0.041 0.000 0.803 27 S HN 0.520 nan 8.310 nan 0.000 0.480 28 A N 2.530 125.240 122.820 -0.182 0.000 1.902 28 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 28 A C 2.392 179.901 177.584 -0.124 0.000 1.181 28 A CA 1.251 53.222 52.037 -0.110 0.000 0.623 28 A CB -0.475 18.481 19.000 -0.074 0.000 0.818 28 A HN 0.561 nan 8.150 nan 0.000 0.443 29 R N -1.737 118.653 120.500 -0.183 0.000 2.246 29 R HA 0.126 4.465 4.340 -0.002 0.000 0.199 29 R C -0.086 176.122 176.300 -0.154 0.000 0.984 29 R CA 0.538 56.546 56.100 -0.153 0.000 1.015 29 R CB 0.023 30.233 30.300 -0.150 0.000 0.930 29 R HN 0.427 nan 8.270 nan 0.000 0.475 30 K N 1.190 121.457 120.400 -0.222 0.000 3.218 30 K HA -0.183 4.136 4.320 -0.002 0.000 0.276 30 K C -1.046 175.519 176.600 -0.058 0.000 1.173 30 K CA 0.906 57.132 56.287 -0.102 0.000 0.812 30 K CB -1.110 31.379 32.500 -0.018 0.000 1.275 30 K HN 0.486 nan 8.250 nan 0.000 0.504 31 Q N -1.727 117.940 119.800 -0.222 0.000 2.426 31 Q HA 0.447 4.786 4.340 -0.002 0.000 0.278 31 Q C -1.054 174.825 176.000 -0.202 0.000 1.007 31 Q CA -1.127 54.608 55.803 -0.114 0.000 0.850 31 Q CB 1.595 30.273 28.738 -0.100 0.000 1.427 31 Q HN 0.134 nan 8.270 nan 0.000 0.391 32 c N 3.238 121.808 118.600 -0.051 0.000 2.442 32 c HA 0.472 5.041 4.570 -0.002 0.000 0.362 32 c C 0.329 174.342 174.090 -0.128 0.000 1.242 32 c CA -0.261 56.015 56.329 -0.089 0.000 1.741 32 c CB -1.529 40.949 42.510 -0.053 0.000 2.378 32 c HN 0.555 nan 8.230 nan 0.000 0.549 33 L N 2.969 124.031 121.223 -0.268 0.000 2.331 33 L HA 0.628 4.967 4.340 -0.002 0.000 0.268 33 L C 0.468 177.454 176.870 0.194 0.000 1.015 33 L CA -0.834 53.957 54.840 -0.082 0.000 0.807 33 L CB 0.797 42.790 42.059 -0.110 0.000 1.293 33 L HN 0.541 nan 8.230 nan 0.000 0.451 34 R N 0.766 121.434 120.500 0.280 0.000 2.404 34 R HA 0.586 4.925 4.340 -0.002 0.000 0.291 34 R C -1.373 175.226 176.300 0.498 0.000 1.025 34 R CA -0.306 56.002 56.100 0.346 0.000 0.991 34 R CB 1.012 31.421 30.300 0.181 0.000 1.053 34 R HN 0.514 nan 8.270 nan 0.000 0.479 35 F N 0.017 120.086 119.950 0.199 0.000 2.662 35 F HA 0.436 4.962 4.527 -0.002 0.000 0.312 35 F C -1.370 174.478 175.800 0.080 0.000 1.113 35 F CA -1.399 56.654 58.000 0.088 0.000 0.951 35 F CB 1.275 40.214 39.000 -0.103 0.000 1.344 35 F HN 0.278 nan 8.300 nan 0.000 0.462 36 D N 1.859 122.270 120.400 0.018 0.000 2.312 36 D HA 0.145 4.784 4.640 -0.002 0.000 0.252 36 D C -1.436 174.799 176.300 -0.109 0.000 1.150 36 D CA 0.581 54.538 54.000 -0.071 0.000 0.870 36 D CB 1.223 42.041 40.800 0.029 0.000 1.153 36 D HN 0.544 nan 8.370 nan 0.000 0.457 37 Y N 0.547 120.643 120.300 -0.340 0.000 2.485 37 Y HA 0.223 4.773 4.550 -0.001 0.000 0.345 37 Y C 1.130 176.960 175.900 -0.117 0.000 0.998 37 Y CA -1.134 56.811 58.100 -0.258 0.000 1.059 37 Y CB 1.743 39.968 38.460 -0.391 0.000 1.234 37 Y HN 0.268 nan 8.280 nan 0.000 0.461 38 T N -0.361 113.832 114.554 -0.600 0.000 3.086 38 T HA 0.364 4.713 4.350 -0.002 0.000 0.250 38 T C 1.198 175.530 174.700 -0.613 0.000 1.074 38 T CA 0.515 62.328 62.100 -0.479 0.000 0.988 38 T CB -0.179 68.534 68.868 -0.258 0.000 0.988 38 T HN 1.411 nan 8.240 nan 0.000 0.530 39 G N 0.525 108.641 108.800 -1.139 0.000 2.258 39 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.233 39 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.233 39 G C -0.171 174.492 174.900 -0.395 0.000 1.006 39 G CA -0.021 44.716 45.100 -0.605 0.000 0.620 39 G HN 0.697 nan 8.290 nan 0.000 0.511 40 Q N -1.005 118.549 119.800 -0.410 0.000 2.456 40 Q HA 0.547 4.886 4.340 -0.002 0.000 0.284 40 Q C 0.561 176.596 176.000 0.059 0.000 1.061 40 Q CA -0.195 55.564 55.803 -0.073 0.000 0.799 40 Q CB 2.415 31.117 28.738 -0.059 0.000 1.445 40 Q HN 1.669 nan 8.270 nan 0.000 0.411 41 G N 0.338 109.227 108.800 0.149 0.000 2.539 41 G HA2 0.065 4.024 3.960 -0.002 0.000 0.256 41 G HA3 0.065 4.024 3.960 -0.002 0.000 0.256 41 G C 0.440 175.489 174.900 0.249 0.000 1.233 41 G CA -0.197 44.999 45.100 0.160 0.000 0.936 41 G HN 1.626 nan 8.290 nan 0.000 0.571 42 G N -0.637 108.274 108.800 0.186 0.000 2.512 42 G HA2 0.312 4.271 3.960 -0.002 0.000 0.254 42 G HA3 0.312 4.271 3.960 -0.002 0.000 0.254 42 G C -0.033 174.900 174.900 0.055 0.000 1.199 42 G CA 1.215 46.405 45.100 0.150 0.000 0.941 42 G HN 2.900 nan 8.290 nan 0.000 0.569 43 N N -1.362 117.338 118.700 0.002 0.000 3.102 43 N HA 0.590 5.329 4.740 -0.002 0.000 0.299 43 N C 0.557 176.023 175.510 -0.074 0.000 1.482 43 N CA 0.035 53.067 53.050 -0.030 0.000 0.785 43 N CB 0.659 39.127 38.487 -0.033 0.000 1.680 43 N HN 0.384 nan 8.380 nan 0.000 0.594 44 E N -0.779 119.374 120.200 -0.078 0.000 2.268 44 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 44 E C -0.153 176.328 176.600 -0.200 0.000 0.995 44 E CA 0.716 57.035 56.400 -0.134 0.000 0.836 44 E CB -0.526 29.115 29.700 -0.098 0.000 0.763 44 E HN 0.560 nan 8.360 nan 0.000 0.491 45 N N 2.430 121.073 118.700 -0.095 0.000 3.050 45 N HA -0.046 4.693 4.740 -0.002 0.000 0.289 45 N C -1.154 174.360 175.510 0.007 0.000 1.209 45 N CA 0.054 53.106 53.050 0.004 0.000 1.154 45 N CB -0.536 38.012 38.487 0.101 0.000 1.444 45 N HN -0.089 nan 8.380 nan 0.000 0.529 46 N N 2.493 121.074 118.700 -0.199 0.000 2.572 46 N HA 0.203 4.942 4.740 -0.002 0.000 0.287 46 N C -1.912 173.436 175.510 -0.270 0.000 1.136 46 N CA -0.241 52.784 53.050 -0.042 0.000 0.900 46 N CB 0.277 38.658 38.487 -0.177 0.000 1.484 46 N HN -0.013 nan 8.380 nan 0.000 0.526 47 F N 1.475 121.496 119.950 0.118 0.000 2.551 47 F HA 0.536 5.062 4.527 -0.001 0.000 0.316 47 F C 1.760 177.596 175.800 0.060 0.000 1.089 47 F CA -0.830 57.212 58.000 0.071 0.000 0.915 47 F CB 2.017 41.061 39.000 0.075 0.000 1.186 47 F HN 0.265 nan 8.300 nan 0.000 0.456 48 R N 0.452 121.092 120.500 0.233 0.000 2.161 48 R HA 0.174 4.513 4.340 -0.002 0.000 0.213 48 R C 0.003 176.391 176.300 0.147 0.000 1.055 48 R CA 0.676 56.864 56.100 0.147 0.000 0.996 48 R CB 0.212 30.576 30.300 0.105 0.000 0.901 48 R HN 0.499 nan 8.270 nan 0.000 0.456 49 R N -0.248 120.358 120.500 0.177 0.000 2.534 49 R HA 0.229 4.568 4.340 -0.002 0.000 0.301 49 R C 0.399 176.755 176.300 0.092 0.000 0.961 49 R CA -0.365 55.812 56.100 0.128 0.000 0.871 49 R CB 1.756 32.128 30.300 0.119 0.000 1.170 49 R HN -0.094 nan 8.270 nan 0.000 0.446 50 T N 1.039 115.639 114.554 0.075 0.000 2.803 50 T HA -0.204 4.145 4.350 -0.002 0.000 0.269 50 T C 1.292 175.960 174.700 -0.054 0.000 1.052 50 T CA 1.516 63.627 62.100 0.017 0.000 1.136 50 T CB -0.213 68.686 68.868 0.051 0.000 0.864 50 T HN 0.486 nan 8.240 nan 0.000 0.467 51 Y N 1.738 121.992 120.300 -0.076 0.000 2.314 51 Y HA -0.070 4.479 4.550 -0.002 0.000 0.293 51 Y C 2.134 177.946 175.900 -0.147 0.000 1.129 51 Y CA 0.837 58.881 58.100 -0.093 0.000 1.201 51 Y CB -0.141 38.289 38.460 -0.050 0.000 0.999 51 Y HN 0.153 nan 8.280 nan 0.000 0.541 52 D N -1.343 119.012 120.400 -0.075 0.000 2.178 52 D HA -0.212 4.427 4.640 -0.002 0.000 0.202 52 D C 2.340 178.259 176.300 -0.634 0.000 0.974 52 D CA 1.235 55.150 54.000 -0.142 0.000 0.841 52 D CB -0.696 40.176 40.800 0.119 0.000 0.953 52 D HN 0.413 nan 8.370 nan 0.000 0.478 53 c N 0.739 118.754 118.600 -0.976 0.000 2.446 53 c HA -0.067 4.502 4.570 -0.002 0.000 0.277 53 c C 2.561 176.194 174.090 -0.762 0.000 1.275 53 c CA 0.721 56.172 56.329 -1.465 0.000 1.727 53 c CB -0.848 41.145 42.510 -0.862 0.000 2.010 53 c HN 0.288 nan 8.230 nan 0.000 0.486 54 Q N 0.314 119.773 119.800 -0.567 0.000 2.050 54 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 54 Q C 2.343 178.040 176.000 -0.506 0.000 0.980 54 Q CA 1.877 57.368 55.803 -0.519 0.000 0.840 54 Q CB -0.296 28.079 28.738 -0.606 0.000 0.898 54 Q HN 0.799 nan 8.270 nan 0.000 0.424 55 R N -0.417 119.775 120.500 -0.512 0.000 2.307 55 R HA 0.049 4.388 4.340 -0.002 0.000 0.199 55 R C 1.322 177.481 176.300 -0.235 0.000 1.000 55 R CA 1.261 57.165 56.100 -0.326 0.000 1.023 55 R CB -0.026 30.148 30.300 -0.210 0.000 0.908 55 R HN -0.005 nan 8.270 nan 0.000 0.473 56 T N -0.684 113.697 114.554 -0.289 0.000 3.021 56 T HA 0.078 4.427 4.350 -0.002 0.000 0.245 56 T C 1.499 176.050 174.700 -0.249 0.000 1.028 56 T CA 0.613 62.603 62.100 -0.183 0.000 1.139 56 T CB 0.195 69.029 68.868 -0.056 0.000 0.884 56 T HN 0.358 nan 8.240 nan 0.000 0.457 57 c N 0.265 118.601 118.600 -0.439 0.000 3.364 57 c HA 0.569 5.138 4.570 -0.002 0.000 0.340 57 c C 0.768 174.341 174.090 -0.862 0.000 1.336 57 c CA -0.827 55.077 56.329 -0.708 0.000 1.778 57 c CB -0.465 41.424 42.510 -1.036 0.000 2.398 57 c HN 0.365 nan 8.230 nan 0.000 0.667 58 L N 0.000 120.884 121.223 -0.565 0.000 0.000 58 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 58 L CA 0.000 54.639 54.840 -0.335 0.000 0.000 58 L CB 0.000 41.928 42.059 -0.219 0.000 0.000 58 L HN 0.000 nan 8.230 nan 0.000 0.000