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 3bid_1_B DATA FIRST_RESID 2 DATA SEQUENCE YFEIYKDAKG EYRWRLKAAN HEIIAQGEGY TSKQNCQHAV DLLKSTTAAT DATA SEQUENCE PVKEVL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.856 175.900 -0.074 0.000 1.272 2 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 2 Y CB 0.000 38.487 38.460 0.046 0.000 1.050 3 F N 1.594 121.631 119.950 0.145 0.000 2.378 3 F HA 0.603 5.829 4.527 1.165 0.000 0.325 3 F C 0.235 176.161 175.800 0.210 0.000 1.097 3 F CA -0.269 57.799 58.000 0.114 0.000 1.079 3 F CB 1.644 40.697 39.000 0.089 0.000 1.240 3 F HN 0.639 nan 8.300 nan 0.000 0.519 4 E N 2.674 123.131 120.200 0.429 0.000 2.281 4 E HA 0.425 5.531 4.350 1.259 0.000 0.266 4 E C -1.496 175.367 176.600 0.438 0.000 0.893 4 E CA -0.384 56.243 56.400 0.378 0.000 0.798 4 E CB 1.266 31.132 29.700 0.275 0.000 1.245 4 E HN 0.486 nan 8.360 nan 0.000 0.410 5 I N 5.610 126.396 120.570 0.360 0.000 2.336 5 I HA 0.387 5.312 4.170 1.259 0.000 0.292 5 I C -0.659 175.675 176.117 0.362 0.000 0.991 5 I CA -0.701 60.790 61.300 0.319 0.000 1.227 5 I CB 0.515 38.622 38.000 0.179 0.000 1.366 5 I HN 0.501 nan 8.210 nan 0.000 0.466 6 Y N 4.058 124.472 120.300 0.190 0.000 2.728 6 Y HA 0.590 5.891 4.550 1.251 0.000 0.330 6 Y C -1.252 174.741 175.900 0.156 0.000 1.234 6 Y CA -1.722 56.472 58.100 0.156 0.000 1.070 6 Y CB 1.077 39.596 38.460 0.099 0.000 1.300 6 Y HN 0.362 nan 8.280 nan 0.000 0.467 7 K N 2.007 122.487 120.400 0.134 0.000 2.307 7 K HA 0.326 5.401 4.320 1.259 0.000 0.263 7 K C -1.185 175.445 176.600 0.049 0.000 0.973 7 K CA -0.679 55.557 56.287 -0.085 0.000 0.846 7 K CB 0.832 33.258 32.500 -0.124 0.000 1.100 7 K HN 0.834 nan 8.250 nan 0.000 0.438 8 D N 3.319 123.692 120.400 -0.044 0.000 2.398 8 D HA 0.058 5.453 4.640 1.259 0.000 0.264 8 D C 0.979 177.297 176.300 0.030 0.000 1.263 8 D CA -0.230 53.826 54.000 0.094 0.000 1.037 8 D CB 0.279 41.119 40.800 0.066 0.000 1.101 8 D HN 0.417 nan 8.370 nan 0.000 0.551 9 A N -0.785 122.057 122.820 0.036 0.000 2.014 9 A HA -0.117 4.959 4.320 1.259 0.000 0.218 9 A C 1.948 179.524 177.584 -0.013 0.000 1.163 9 A CA 1.099 53.142 52.037 0.011 0.000 0.652 9 A CB -0.616 18.393 19.000 0.015 0.000 0.808 9 A HN 0.517 nan 8.150 nan 0.000 0.449 10 K N -1.653 118.734 120.400 -0.021 0.000 2.155 10 K HA 0.118 5.193 4.320 1.259 0.000 0.203 10 K C 0.948 177.517 176.600 -0.052 0.000 1.052 10 K CA 0.718 56.986 56.287 -0.032 0.000 0.948 10 K CB -0.058 32.424 32.500 -0.031 0.000 0.728 10 K HN 0.665 nan 8.250 nan 0.000 0.448 11 G N 2.053 110.803 108.800 -0.083 0.000 2.155 11 G HA2 -0.162 4.554 3.960 1.259 0.000 0.135 11 G HA3 -0.162 4.554 3.960 1.259 0.000 0.135 11 G C -0.620 174.163 174.900 -0.196 0.000 1.023 11 G CA -0.104 44.920 45.100 -0.126 0.000 0.688 11 G HN 0.393 nan 8.290 nan 0.000 0.499 12 E N -0.267 119.802 120.200 -0.219 0.000 2.343 12 E HA 0.678 5.784 4.350 1.259 0.000 0.270 12 E C -1.101 175.319 176.600 -0.299 0.000 0.895 12 E CA -1.367 54.895 56.400 -0.230 0.000 0.767 12 E CB 1.513 31.168 29.700 -0.076 0.000 1.248 12 E HN 0.127 nan 8.360 nan 0.000 0.440 13 Y N 1.225 121.530 120.300 0.008 0.000 2.319 13 Y HA 0.329 5.630 4.550 1.252 0.000 0.328 13 Y C 0.604 176.494 175.900 -0.017 0.000 1.133 13 Y CA -0.038 58.042 58.100 -0.032 0.000 1.265 13 Y CB 0.973 39.439 38.460 0.010 0.000 1.218 13 Y HN 0.539 nan 8.280 nan 0.000 0.508 14 R N 2.450 122.903 120.500 -0.079 0.000 2.795 14 R HA 0.585 5.681 4.340 1.259 0.000 0.268 14 R C -1.693 174.566 176.300 -0.068 0.000 1.041 14 R CA -1.143 54.903 56.100 -0.090 0.000 0.927 14 R CB 2.108 32.239 30.300 -0.280 0.000 1.235 14 R HN 0.738 nan 8.270 nan 0.000 0.463 15 W N 0.204 121.525 121.300 0.035 0.000 2.992 15 W HA 0.743 5.479 4.660 0.127 0.000 0.342 15 W C -1.346 175.326 176.519 0.256 0.000 1.176 15 W CA -1.316 56.128 57.345 0.165 0.000 1.118 15 W CB 1.318 30.864 29.460 0.144 0.000 1.457 15 W HN 0.888 nan 8.180 nan 0.000 0.573 16 R N 1.109 121.918 120.500 0.515 0.000 2.579 16 R HA 0.603 5.699 4.340 1.259 0.000 0.260 16 R C -2.376 174.082 176.300 0.263 0.000 1.103 16 R CA -0.987 55.261 56.100 0.246 0.000 0.942 16 R CB 1.494 31.861 30.300 0.112 0.000 1.251 16 R HN 0.643 nan 8.270 nan 0.000 0.450 17 L N 3.385 124.679 121.223 0.117 0.000 2.265 17 L HA 0.450 5.546 4.340 1.259 0.000 0.288 17 L C -0.463 176.231 176.870 -0.294 0.000 1.058 17 L CA -0.537 54.160 54.840 -0.239 0.000 0.809 17 L CB 1.177 43.032 42.059 -0.340 0.000 1.179 17 L HN 0.686 nan 8.230 nan 0.000 0.429 18 K N 2.905 122.988 120.400 -0.528 0.000 2.123 18 K HA 0.628 5.704 4.320 1.259 0.000 0.259 18 K C -0.130 176.247 176.600 -0.372 0.000 0.960 18 K CA -0.606 55.386 56.287 -0.492 0.000 0.872 18 K CB 2.019 34.083 32.500 -0.725 0.000 1.079 18 K HN 0.652 nan 8.250 nan 0.000 0.440 19 A N 1.247 123.985 122.820 -0.137 0.000 2.336 19 A HA 0.454 5.530 4.320 1.259 0.000 0.278 19 A C 1.203 178.845 177.584 0.097 0.000 1.371 19 A CA 0.580 52.598 52.037 -0.031 0.000 0.842 19 A CB -0.204 18.786 19.000 -0.017 0.000 1.363 19 A HN 0.833 nan 8.150 nan 0.000 0.517 20 A N 0.095 122.966 122.820 0.084 0.000 1.933 20 A HA -0.135 4.941 4.320 1.259 0.000 0.218 20 A C 1.526 179.149 177.584 0.064 0.000 1.175 20 A CA 1.693 53.793 52.037 0.106 0.000 0.628 20 A CB -0.741 18.285 19.000 0.044 0.000 0.814 20 A HN 0.915 nan 8.150 nan 0.000 0.444 21 N N -1.057 117.651 118.700 0.012 0.000 2.362 21 N HA -0.045 5.450 4.740 1.259 0.000 0.211 21 N C -0.306 175.203 175.510 -0.000 0.000 1.170 21 N CA 0.554 53.554 53.050 -0.084 0.000 0.828 21 N CB -0.755 37.703 38.487 -0.049 0.000 1.034 21 N HN 0.714 nan 8.380 nan 0.000 0.475 22 H N -1.770 117.361 119.070 0.103 0.000 2.899 22 H HA -0.116 5.195 4.556 1.258 0.000 0.282 22 H C -0.620 174.717 175.328 0.016 0.000 1.198 22 H CA 0.310 56.425 56.048 0.111 0.000 1.140 22 H CB -0.919 28.911 29.762 0.114 0.000 1.317 22 H HN 0.353 nan 8.280 nan 0.000 0.375 23 E N 1.167 121.421 120.200 0.089 0.000 2.283 23 E HA 0.257 5.363 4.350 1.259 0.000 0.278 23 E C 0.238 176.818 176.600 -0.032 0.000 1.027 23 E CA -0.604 55.808 56.400 0.019 0.000 0.843 23 E CB 0.807 30.510 29.700 0.005 0.000 1.062 23 E HN 0.303 nan 8.360 nan 0.000 0.401 24 I N 5.870 126.416 120.570 -0.039 0.000 2.517 24 I HA -0.025 4.900 4.170 1.259 0.000 0.285 24 I C 1.420 177.504 176.117 -0.056 0.000 1.106 24 I CA 0.234 61.497 61.300 -0.063 0.000 1.402 24 I CB 0.444 38.411 38.000 -0.054 0.000 1.399 24 I HN 0.508 nan 8.210 nan 0.000 0.535 25 I N 5.480 126.008 120.570 -0.070 0.000 3.526 25 I HA 0.266 5.191 4.170 1.259 0.000 0.294 25 I C 0.812 176.913 176.117 -0.028 0.000 1.229 25 I CA 0.266 61.536 61.300 -0.050 0.000 1.408 25 I CB 0.319 38.279 38.000 -0.067 0.000 1.127 25 I HN 0.655 nan 8.210 nan 0.000 0.439 26 A N 0.411 123.215 122.820 -0.027 0.000 2.577 26 A HA 0.610 5.685 4.320 1.259 0.000 0.297 26 A C -1.275 176.244 177.584 -0.107 0.000 1.060 26 A CA -0.517 51.511 52.037 -0.014 0.000 0.697 26 A CB 1.675 20.732 19.000 0.095 0.000 1.281 26 A HN -0.034 nan 8.150 nan 0.000 0.402 27 Q N 0.445 120.126 119.800 -0.199 0.000 2.309 27 Q HA 0.637 5.733 4.340 1.259 0.000 0.264 27 Q C 0.315 175.929 176.000 -0.644 0.000 1.008 27 Q CA -0.004 55.592 55.803 -0.344 0.000 0.853 27 Q CB 2.118 30.745 28.738 -0.184 0.000 1.314 27 Q HN 1.073 nan 8.270 nan 0.000 0.448 28 G N 1.010 109.161 108.800 -1.082 0.000 2.642 28 G HA2 0.452 5.168 3.960 1.259 0.000 0.291 28 G HA3 0.452 5.168 3.960 1.259 0.000 0.291 28 G C -0.674 173.944 174.900 -0.470 0.000 1.345 28 G CA -0.092 44.263 45.100 -1.243 0.000 1.043 28 G HN 0.458 nan 8.290 nan 0.000 0.528 29 E N -1.847 118.236 120.200 -0.195 0.000 2.281 29 E HA 0.588 5.693 4.350 1.259 0.000 0.257 29 E C 0.673 177.235 176.600 -0.063 0.000 0.971 29 E CA -0.223 56.107 56.400 -0.116 0.000 0.839 29 E CB 1.216 30.852 29.700 -0.106 0.000 1.238 29 E HN 0.621 nan 8.360 nan 0.000 0.412 30 G N -0.228 108.505 108.800 -0.112 0.000 2.606 30 G HA2 0.371 5.087 3.960 1.259 0.000 0.252 30 G HA3 0.371 5.087 3.960 1.259 0.000 0.252 30 G C -1.160 173.644 174.900 -0.159 0.000 1.206 30 G CA 0.220 45.291 45.100 -0.048 0.000 0.861 30 G HN 0.326 nan 8.290 nan 0.000 0.561 31 Y N -2.083 118.260 120.300 0.072 0.000 2.625 31 Y HA 0.390 5.671 4.550 1.219 0.000 0.338 31 Y C 1.287 177.268 175.900 0.135 0.000 1.123 31 Y CA -0.209 57.958 58.100 0.113 0.000 1.046 31 Y CB 2.043 40.594 38.460 0.152 0.000 1.299 31 Y HN 0.668 nan 8.280 nan 0.000 0.464 32 T N -0.560 114.175 114.554 0.302 0.000 2.671 32 T HA 0.019 5.124 4.350 1.259 0.000 0.250 32 T C 0.731 175.620 174.700 0.315 0.000 1.068 32 T CA 1.305 63.538 62.100 0.222 0.000 1.177 32 T CB -0.503 68.453 68.868 0.146 0.000 0.876 32 T HN 0.616 nan 8.240 nan 0.000 0.405 33 S N -0.472 115.372 115.700 0.239 0.000 2.690 33 S HA 0.439 5.665 4.470 1.259 0.000 0.291 33 S C 0.913 175.405 174.600 -0.180 0.000 1.138 33 S CA -0.755 57.524 58.200 0.132 0.000 1.013 33 S CB 1.643 64.860 63.200 0.028 0.000 1.053 33 S HN 0.524 nan 8.310 nan 0.000 0.539 34 K N -0.021 119.921 120.400 -0.764 0.000 2.211 34 K HA -0.128 4.947 4.320 1.259 0.000 0.203 34 K C 2.091 178.413 176.600 -0.463 0.000 1.050 34 K CA 1.216 56.835 56.287 -1.114 0.000 0.945 34 K CB -0.236 31.584 32.500 -1.134 0.000 0.732 34 K HN 0.682 nan 8.250 nan 0.000 0.451 35 Q N 1.277 120.906 119.800 -0.285 0.000 2.050 35 Q HA -0.133 4.963 4.340 1.259 0.000 0.202 35 Q C 1.552 177.464 176.000 -0.147 0.000 0.980 35 Q CA 1.923 57.619 55.803 -0.178 0.000 0.840 35 Q CB -0.143 28.520 28.738 -0.124 0.000 0.898 35 Q HN 0.334 nan 8.270 nan 0.000 0.424 36 N N -0.413 118.222 118.700 -0.108 0.000 2.223 36 N HA -0.158 5.338 4.740 1.259 0.000 0.185 36 N C 1.840 177.189 175.510 -0.268 0.000 1.016 36 N CA 1.252 54.270 53.050 -0.053 0.000 0.863 36 N CB -0.769 37.782 38.487 0.106 0.000 0.983 36 N HN 0.375 nan 8.380 nan 0.000 0.429 37 C N 1.169 120.199 119.300 -0.450 0.000 2.446 37 C HA -0.024 5.192 4.460 1.259 0.000 0.277 37 C C 2.732 177.442 174.990 -0.467 0.000 1.275 37 C CA 0.699 59.255 59.018 -0.770 0.000 1.727 37 C CB -0.949 26.528 27.740 -0.439 0.000 2.010 37 C HN 0.456 nan 8.230 nan 0.000 0.486 38 Q N -0.988 118.634 119.800 -0.296 0.000 2.167 38 Q HA -0.240 4.855 4.340 1.259 0.000 0.202 38 Q C 2.011 177.893 176.000 -0.196 0.000 0.970 38 Q CA 1.942 57.610 55.803 -0.224 0.000 0.855 38 Q CB -0.309 28.332 28.738 -0.163 0.000 0.911 38 Q HN 0.895 nan 8.270 nan 0.000 0.438 39 H N -0.278 118.643 119.070 -0.248 0.000 2.357 39 H HA 0.005 5.322 4.556 1.269 0.000 0.301 39 H C 1.674 176.869 175.328 -0.223 0.000 1.082 39 H CA 1.763 57.693 56.048 -0.196 0.000 1.342 39 H CB -0.149 29.532 29.762 -0.136 0.000 1.389 39 H HN 0.347 nan 8.280 nan 0.000 0.511 40 A N -0.101 122.533 122.820 -0.311 0.000 1.902 40 A HA -0.127 4.948 4.320 1.259 0.000 0.217 40 A C 2.687 179.973 177.584 -0.496 0.000 1.181 40 A CA 1.784 53.616 52.037 -0.343 0.000 0.623 40 A CB -0.972 17.888 19.000 -0.234 0.000 0.818 40 A HN 0.319 nan 8.150 nan 0.000 0.443 41 V N 0.711 120.266 119.914 -0.598 0.000 2.343 41 V HA -0.244 4.632 4.120 1.259 0.000 0.247 41 V C 2.114 177.822 176.094 -0.644 0.000 1.051 41 V CA 2.232 64.056 62.300 -0.794 0.000 1.036 41 V CB -0.791 30.577 31.823 -0.758 0.000 0.654 41 V HN 0.514 nan 8.190 nan 0.000 0.451 42 D N 0.013 120.141 120.400 -0.453 0.000 2.144 42 D HA -0.111 5.285 4.640 1.259 0.000 0.199 42 D C 2.158 178.264 176.300 -0.323 0.000 0.984 42 D CA 1.146 54.943 54.000 -0.338 0.000 0.834 42 D CB -0.068 40.593 40.800 -0.233 0.000 0.955 42 D HN 0.354 nan 8.370 nan 0.000 0.465 43 L N 0.320 121.313 121.223 -0.383 0.000 2.056 43 L HA -0.118 4.978 4.340 1.259 0.000 0.207 43 L C 2.603 179.326 176.870 -0.244 0.000 1.078 43 L CA 0.494 55.151 54.840 -0.305 0.000 0.749 43 L CB -0.256 41.600 42.059 -0.337 0.000 0.901 43 L HN 0.014 nan 8.230 nan 0.000 0.433 44 L N 0.244 121.279 121.223 -0.313 0.000 2.017 44 L HA -0.233 4.862 4.340 1.259 0.000 0.208 44 L C 2.676 179.439 176.870 -0.178 0.000 1.073 44 L CA 1.603 56.290 54.840 -0.255 0.000 0.745 44 L CB -0.455 41.365 42.059 -0.399 0.000 0.894 44 L HN 0.354 nan 8.230 nan 0.000 0.432 45 K N -0.577 119.674 120.400 -0.248 0.000 2.439 45 K HA -0.060 5.016 4.320 1.259 0.000 0.197 45 K C 1.809 178.364 176.600 -0.077 0.000 1.041 45 K CA 1.317 57.535 56.287 -0.115 0.000 0.970 45 K CB -0.249 32.160 32.500 -0.151 0.000 0.773 45 K HN 0.298 nan 8.250 nan 0.000 0.479 46 S N 0.145 115.781 115.700 -0.107 0.000 2.593 46 S HA 0.007 5.233 4.470 1.259 0.000 0.217 46 S C 0.555 175.125 174.600 -0.051 0.000 0.966 46 S CA -0.330 57.825 58.200 -0.074 0.000 0.914 46 S CB -0.221 62.925 63.200 -0.089 0.000 0.776 46 S HN 0.147 nan 8.310 nan 0.000 0.523 47 T N 2.728 117.252 114.554 -0.050 0.000 2.901 47 T HA 0.358 5.464 4.350 1.259 0.000 0.301 47 T C 0.128 174.823 174.700 -0.009 0.000 1.012 47 T CA 0.284 62.367 62.100 -0.028 0.000 1.135 47 T CB 1.189 70.044 68.868 -0.023 0.000 0.936 47 T HN 0.425 nan 8.240 nan 0.000 0.539 48 T N 0.972 115.524 114.554 -0.005 0.000 2.889 48 T HA 0.586 5.691 4.350 1.259 0.000 0.278 48 T C 1.264 175.968 174.700 0.007 0.000 0.995 48 T CA -0.223 61.878 62.100 0.002 0.000 0.966 48 T CB 0.719 69.587 68.868 -0.001 0.000 1.237 48 T HN 0.516 nan 8.240 nan 0.000 0.591 49 A N 0.177 123.002 122.820 0.008 0.000 2.235 49 A HA 0.483 5.559 4.320 1.259 0.000 0.208 49 A C 1.754 179.343 177.584 0.008 0.000 1.172 49 A CA 0.958 53.001 52.037 0.010 0.000 0.786 49 A CB -0.718 18.288 19.000 0.010 0.000 0.804 49 A HN 0.877 nan 8.150 nan 0.000 0.479 50 A N -0.924 121.899 122.820 0.005 0.000 2.387 50 A HA 0.349 5.425 4.320 1.259 0.000 0.234 50 A C 0.760 178.346 177.584 0.004 0.000 1.253 50 A CA 0.124 52.164 52.037 0.004 0.000 0.894 50 A CB -0.257 18.744 19.000 0.002 0.000 0.963 50 A HN 0.189 nan 8.150 nan 0.000 0.508 51 T N 4.161 118.717 114.554 0.004 0.000 2.737 51 T HA 0.384 5.490 4.350 1.259 0.000 0.296 51 T C -2.202 172.503 174.700 0.008 0.000 0.922 51 T CA -0.661 61.442 62.100 0.004 0.000 1.079 51 T CB 0.698 69.568 68.868 0.003 0.000 0.892 51 T HN 0.331 nan 8.240 nan 0.000 0.514 52 P HA 0.169 nan 4.420 nan 0.000 0.266 52 P C -1.037 176.270 177.300 0.012 0.000 1.195 52 P CA -0.269 62.836 63.100 0.009 0.000 0.768 52 P CB 0.546 32.250 31.700 0.007 0.000 0.838 53 V N 3.666 123.588 119.914 0.013 0.000 2.350 53 V HA 0.328 5.204 4.120 1.259 0.000 0.285 53 V C 0.339 176.442 176.094 0.014 0.000 1.014 53 V CA -0.463 61.847 62.300 0.016 0.000 0.831 53 V CB 1.115 32.948 31.823 0.017 0.000 1.000 53 V HN 0.483 nan 8.190 nan 0.000 0.433 54 K N 3.249 123.658 120.400 0.014 0.000 2.259 54 K HA 0.643 5.719 4.320 1.259 0.000 0.252 54 K C -0.603 176.005 176.600 0.013 0.000 0.936 54 K CA -0.663 55.631 56.287 0.012 0.000 0.810 54 K CB 2.782 35.289 32.500 0.011 0.000 1.143 54 K HN 0.808 nan 8.250 nan 0.000 0.427 55 E N 2.318 122.525 120.200 0.011 0.000 2.187 55 E HA 0.213 5.318 4.350 1.259 0.000 0.268 55 E C -1.126 175.480 176.600 0.009 0.000 0.896 55 E CA -0.812 55.595 56.400 0.011 0.000 0.766 55 E CB 1.406 31.112 29.700 0.010 0.000 1.142 55 E HN 0.196 nan 8.360 nan 0.000 0.408 56 V N 6.257 126.176 119.914 0.009 0.000 2.439 56 V HA 0.157 5.032 4.120 1.259 0.000 0.271 56 V C 0.104 176.202 176.094 0.007 0.000 1.040 56 V CA 0.032 62.337 62.300 0.008 0.000 1.002 56 V CB -0.566 31.261 31.823 0.008 0.000 1.000 56 V HN 0.532 nan 8.190 nan 0.000 0.477 57 L N 0.000 121.226 121.223 0.006 0.000 0.000 57 L HA 0.000 5.095 4.340 1.259 0.000 0.000 57 L CA 0.000 54.843 54.840 0.005 0.000 0.000 57 L CB 0.000 42.062 42.059 0.005 0.000 0.000 57 L HN 0.000 nan 8.230 nan 0.000 0.000