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 3l3t_1_F DATA FIRST_RESID 3 DATA SEQUENCE EVcSEQAETG PcKAMISRWY FDVTEGKcAP FFYGGcGGNR NNFDTEEYcM DATA SEQUENCE AVcGSAI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.611 176.600 0.018 0.000 1.382 3 E CA 0.000 56.405 56.400 0.008 0.000 0.976 3 E CB 0.000 29.702 29.700 0.003 0.000 0.812 4 V N 0.398 120.323 119.914 0.018 0.000 2.363 4 V HA -0.304 3.791 4.120 -0.042 0.000 0.254 4 V C 1.749 177.883 176.094 0.066 0.000 1.074 4 V CA 2.213 64.533 62.300 0.034 0.000 1.069 4 V CB -0.564 31.285 31.823 0.043 0.000 0.659 4 V HN 0.726 nan 8.190 nan 0.000 0.455 5 c N -0.094 118.534 118.600 0.047 0.000 2.693 5 c HA 0.228 4.773 4.570 -0.042 0.000 0.286 5 c C 2.061 176.211 174.090 0.101 0.000 1.277 5 c CA 0.456 56.821 56.329 0.059 0.000 1.705 5 c CB -1.237 41.203 42.510 -0.117 0.000 1.879 5 c HN 0.742 nan 8.230 nan 0.000 0.607 6 S N -1.721 114.035 115.700 0.093 0.000 2.733 6 S HA 0.140 4.585 4.470 -0.042 0.000 0.247 6 S C -0.100 174.556 174.600 0.094 0.000 1.043 6 S CA -0.136 58.134 58.200 0.116 0.000 1.066 6 S CB -0.107 63.135 63.200 0.070 0.000 1.045 6 S HN 0.495 nan 8.310 nan 0.000 0.586 7 E N 2.678 122.921 120.200 0.072 0.000 2.413 7 E HA 0.122 4.447 4.350 -0.042 0.000 0.263 7 E C -0.040 176.566 176.600 0.011 0.000 1.015 7 E CA 0.226 56.643 56.400 0.028 0.000 0.916 7 E CB 0.447 30.150 29.700 0.005 0.000 0.947 7 E HN 0.573 nan 8.360 nan 0.000 0.440 8 Q N 0.215 119.991 119.800 -0.041 0.000 2.474 8 Q HA 0.249 4.564 4.340 -0.042 0.000 0.256 8 Q C -0.227 175.600 176.000 -0.287 0.000 1.048 8 Q CA -0.239 55.486 55.803 -0.130 0.000 0.922 8 Q CB 0.510 29.183 28.738 -0.108 0.000 1.288 8 Q HN 0.548 nan 8.270 nan 0.000 0.484 9 A N 2.525 124.984 122.820 -0.602 0.000 2.444 9 A HA 0.098 4.393 4.320 -0.042 0.000 0.273 9 A C -0.368 176.926 177.584 -0.484 0.000 1.136 9 A CA -0.066 51.386 52.037 -0.975 0.000 0.799 9 A CB 0.083 18.004 19.000 -1.798 0.000 1.081 9 A HN 0.619 nan 8.150 nan 0.000 0.509 10 E N 1.887 121.949 120.200 -0.230 0.000 2.145 10 E HA 0.213 4.538 4.350 -0.042 0.000 0.270 10 E C 0.838 177.608 176.600 0.282 0.000 0.906 10 E CA 0.040 56.458 56.400 0.030 0.000 0.761 10 E CB 1.443 31.172 29.700 0.048 0.000 1.116 10 E HN 0.803 nan 8.360 nan 0.000 0.408 11 T N 0.692 115.378 114.554 0.221 0.000 3.023 11 T HA 0.152 4.477 4.350 -0.042 0.000 0.266 11 T C 0.996 175.710 174.700 0.023 0.000 1.093 11 T CA 0.639 62.867 62.100 0.215 0.000 1.129 11 T CB -0.039 68.906 68.868 0.127 0.000 0.899 11 T HN 0.735 nan 8.240 nan 0.000 0.491 12 G N 1.734 110.559 108.800 0.042 0.000 2.760 12 G HA2 -0.091 3.844 3.960 -0.042 0.000 0.246 12 G HA3 -0.091 3.844 3.960 -0.042 0.000 0.246 12 G C -1.976 172.891 174.900 -0.054 0.000 1.359 12 G CA -0.340 44.751 45.100 -0.016 0.000 0.861 12 G HN 0.283 nan 8.290 nan 0.000 0.541 13 P HA 0.217 nan 4.420 nan 0.000 0.226 13 P C 1.094 178.352 177.300 -0.070 0.000 1.161 13 P CA 0.731 63.802 63.100 -0.049 0.000 0.804 13 P CB 0.198 31.878 31.700 -0.033 0.000 0.829 14 c N 0.725 119.259 118.600 -0.110 0.000 2.595 14 c HA 0.211 4.756 4.570 -0.042 0.000 0.384 14 c C 1.429 175.447 174.090 -0.120 0.000 1.289 14 c CA -0.127 56.134 56.329 -0.114 0.000 2.372 14 c CB -0.051 42.376 42.510 -0.139 0.000 2.593 14 c HN 0.194 nan 8.230 nan 0.000 0.639 15 K N 0.998 121.341 120.400 -0.095 0.000 2.832 15 K HA 0.381 4.676 4.320 -0.042 0.000 0.211 15 K C 0.144 176.692 176.600 -0.085 0.000 1.112 15 K CA -0.047 56.190 56.287 -0.083 0.000 1.108 15 K CB 0.445 32.908 32.500 -0.062 0.000 0.899 15 K HN 0.711 nan 8.250 nan 0.000 0.464 16 A N 0.822 123.582 122.820 -0.100 0.000 2.242 16 A HA 0.622 4.917 4.320 -0.042 0.000 0.304 16 A C -0.259 177.271 177.584 -0.090 0.000 1.100 16 A CA -0.500 51.486 52.037 -0.085 0.000 0.860 16 A CB 0.599 19.559 19.000 -0.067 0.000 1.168 16 A HN 0.235 nan 8.150 nan 0.000 0.503 17 M N 1.600 121.155 119.600 -0.076 0.000 2.006 17 M HA 0.394 4.849 4.480 -0.042 0.000 0.314 17 M C -1.583 174.732 176.300 0.025 0.000 0.926 17 M CA 0.201 55.452 55.300 -0.082 0.000 0.906 17 M CB 0.312 32.778 32.600 -0.223 0.000 1.422 17 M HN 0.541 nan 8.290 nan 0.000 0.397 18 I N 1.209 121.845 120.570 0.110 0.000 2.465 18 I HA 0.320 4.465 4.170 -0.042 0.000 0.291 18 I C 0.277 176.456 176.117 0.105 0.000 1.014 18 I CA -0.568 60.808 61.300 0.127 0.000 1.093 18 I CB 2.277 40.359 38.000 0.137 0.000 1.267 18 I HN 0.414 nan 8.210 nan 0.000 0.431 19 S N 6.178 121.910 115.700 0.053 0.000 2.499 19 S HA 0.537 4.982 4.470 -0.042 0.000 0.275 19 S C -0.123 174.311 174.600 -0.277 0.000 1.257 19 S CA -0.403 57.685 58.200 -0.185 0.000 1.050 19 S CB 0.446 63.572 63.200 -0.123 0.000 0.937 19 S HN 0.510 nan 8.310 nan 0.000 0.490 20 R N 0.948 121.119 120.500 -0.549 0.000 2.810 20 R HA 0.487 4.802 4.340 -0.042 0.000 0.266 20 R C -1.778 174.342 176.300 -0.301 0.000 1.061 20 R CA -0.824 55.057 56.100 -0.366 0.000 0.943 20 R CB 1.187 31.253 30.300 -0.390 0.000 1.237 20 R HN 0.529 nan 8.270 nan 0.000 0.459 21 W N 1.122 122.626 121.300 0.339 0.000 2.736 21 W HA 0.451 5.083 4.660 -0.047 0.000 0.335 21 W C -0.818 176.122 176.519 0.701 0.000 1.059 21 W CA -0.431 57.210 57.345 0.494 0.000 1.226 21 W CB 1.182 30.831 29.460 0.316 0.000 1.416 21 W HN 0.464 nan 8.180 nan 0.000 0.505 22 Y N 0.634 121.277 120.300 0.571 0.000 2.545 22 Y HA 0.697 5.221 4.550 -0.044 0.000 0.348 22 Y C -1.251 174.846 175.900 0.328 0.000 1.002 22 Y CA -2.482 55.821 58.100 0.338 0.000 1.039 22 Y CB 1.066 39.436 38.460 -0.149 0.000 1.271 22 Y HN 0.367 nan 8.280 nan 0.000 0.467 23 F N 3.992 123.989 119.950 0.078 0.000 2.472 23 F HA 0.212 4.711 4.527 -0.045 0.000 0.364 23 F C 0.097 175.793 175.800 -0.174 0.000 1.090 23 F CA -0.061 57.879 58.000 -0.101 0.000 1.188 23 F CB 0.414 39.422 39.000 0.014 0.000 1.105 23 F HN 0.683 nan 8.300 nan 0.000 0.536 24 D N 5.773 125.641 120.400 -0.887 0.000 2.280 24 D HA 0.097 4.712 4.640 -0.042 0.000 0.243 24 D C 1.049 177.059 176.300 -0.484 0.000 1.129 24 D CA -0.062 53.660 54.000 -0.463 0.000 0.848 24 D CB 1.772 42.323 40.800 -0.414 0.000 1.107 24 D HN 0.545 nan 8.370 nan 0.000 0.471 25 V N 2.186 122.116 119.914 0.027 0.000 2.591 25 V HA -0.089 4.006 4.120 -0.042 0.000 0.249 25 V C 1.891 178.031 176.094 0.076 0.000 1.053 25 V CA 1.334 63.769 62.300 0.225 0.000 1.068 25 V CB -0.642 31.332 31.823 0.252 0.000 0.689 25 V HN 0.491 nan 8.190 nan 0.000 0.462 26 T N 0.859 115.424 114.554 0.017 0.000 2.821 26 T HA -0.088 4.236 4.350 -0.042 0.000 0.267 26 T C 1.550 176.227 174.700 -0.038 0.000 1.046 26 T CA 2.088 64.189 62.100 0.003 0.000 1.139 26 T CB -0.279 68.594 68.868 0.008 0.000 0.871 26 T HN 0.713 nan 8.240 nan 0.000 0.454 27 E N -0.068 120.064 120.200 -0.113 0.000 2.444 27 E HA 0.283 4.608 4.350 -0.042 0.000 0.191 27 E C 1.355 177.830 176.600 -0.208 0.000 1.041 27 E CA -0.097 56.218 56.400 -0.143 0.000 0.883 27 E CB 0.220 29.825 29.700 -0.158 0.000 1.024 27 E HN 0.449 nan 8.360 nan 0.000 0.470 28 G N 3.073 111.752 108.800 -0.201 0.000 2.280 28 G HA2 -0.366 3.569 3.960 -0.042 0.000 0.282 28 G HA3 -0.366 3.569 3.960 -0.042 0.000 0.282 28 G C 0.222 174.965 174.900 -0.261 0.000 1.000 28 G CA 1.805 46.869 45.100 -0.061 0.000 0.751 28 G HN 0.408 nan 8.290 nan 0.000 0.515 29 K N -2.265 117.685 120.400 -0.750 0.000 2.548 29 K HA 0.665 4.960 4.320 -0.042 0.000 0.282 29 K C -0.395 175.780 176.600 -0.708 0.000 1.006 29 K CA -0.941 55.025 56.287 -0.534 0.000 0.892 29 K CB 0.657 33.024 32.500 -0.222 0.000 1.499 29 K HN 0.054 nan 8.250 nan 0.000 0.433 30 c N 0.863 119.272 118.600 -0.320 0.000 2.604 30 c HA 0.774 5.319 4.570 -0.042 0.000 0.396 30 c C 0.217 174.281 174.090 -0.044 0.000 1.282 30 c CA 0.185 56.407 56.329 -0.178 0.000 2.292 30 c CB 0.232 42.737 42.510 -0.007 0.000 2.633 30 c HN 0.780 nan 8.230 nan 0.000 0.620 31 A N 3.535 126.314 122.820 -0.069 0.000 2.556 31 A HA 0.886 5.181 4.320 -0.042 0.000 0.294 31 A C -3.025 174.595 177.584 0.061 0.000 1.091 31 A CA -1.300 50.757 52.037 0.033 0.000 0.704 31 A CB 1.215 20.108 19.000 -0.179 0.000 1.300 31 A HN 0.587 nan 8.150 nan 0.000 0.406 32 P HA 0.612 nan 4.420 nan 0.000 0.278 32 P C -0.969 176.274 177.300 -0.094 0.000 1.238 32 P CA 0.027 62.718 63.100 -0.682 0.000 0.794 32 P CB 0.383 31.577 31.700 -0.844 0.000 0.955 33 F N -0.787 118.912 119.950 -0.419 0.000 2.686 33 F HA 0.654 5.156 4.527 -0.041 0.000 0.311 33 F C -1.704 173.825 175.800 -0.452 0.000 1.128 33 F CA -1.461 56.320 58.000 -0.364 0.000 0.946 33 F CB 1.013 39.910 39.000 -0.172 0.000 1.336 33 F HN 0.020 nan 8.300 nan 0.000 0.457 34 F N 2.599 122.462 119.950 -0.145 0.000 2.405 34 F HA 0.356 4.858 4.527 -0.042 0.000 0.355 34 F C -0.478 175.214 175.800 -0.180 0.000 1.121 34 F CA -0.785 57.083 58.000 -0.220 0.000 1.112 34 F CB 0.842 39.790 39.000 -0.087 0.000 1.126 34 F HN 0.520 nan 8.300 nan 0.000 0.481 35 Y N 1.829 121.968 120.300 -0.268 0.000 2.320 35 Y HA 0.469 4.996 4.550 -0.037 0.000 0.324 35 Y C 1.037 176.925 175.900 -0.019 0.000 1.190 35 Y CA -1.049 56.959 58.100 -0.153 0.000 1.215 35 Y CB 1.843 40.148 38.460 -0.258 0.000 1.221 35 Y HN 0.651 nan 8.280 nan 0.000 0.486 36 G N 1.425 109.918 108.800 -0.512 0.000 2.712 36 G HA2 0.311 4.246 3.960 -0.042 0.000 0.212 36 G HA3 0.311 4.246 3.960 -0.042 0.000 0.212 36 G C 0.953 175.561 174.900 -0.487 0.000 1.142 36 G CA 0.448 45.309 45.100 -0.398 0.000 0.789 36 G HN 1.527 nan 8.290 nan 0.000 0.535 37 G N -1.620 106.608 108.800 -0.954 0.000 2.428 37 G HA2 -0.152 3.783 3.960 -0.042 0.000 0.199 37 G HA3 -0.152 3.783 3.960 -0.042 0.000 0.199 37 G C 0.365 175.110 174.900 -0.258 0.000 1.005 37 G CA 0.336 45.193 45.100 -0.406 0.000 0.671 37 G HN 1.451 nan 8.290 nan 0.000 0.485 38 c N -1.133 117.230 118.600 -0.395 0.000 3.173 38 c HA 1.007 5.552 4.570 -0.042 0.000 0.310 38 c C 1.410 175.509 174.090 0.015 0.000 1.306 38 c CA 0.301 56.601 56.329 -0.048 0.000 1.426 38 c CB 1.399 43.890 42.510 -0.032 0.000 1.800 38 c HN 2.555 nan 8.230 nan 0.000 0.470 39 G N 0.966 109.850 108.800 0.140 0.000 2.569 39 G HA2 0.450 4.385 3.960 -0.042 0.000 0.259 39 G HA3 0.450 4.385 3.960 -0.042 0.000 0.259 39 G C 0.898 175.946 174.900 0.247 0.000 1.263 39 G CA 1.190 46.370 45.100 0.134 0.000 0.928 39 G HN 3.412 nan 8.290 nan 0.000 0.572 40 G N -0.959 107.947 108.800 0.177 0.000 2.527 40 G HA2 0.357 4.292 3.960 -0.042 0.000 0.227 40 G HA3 0.357 4.292 3.960 -0.042 0.000 0.227 40 G C -0.135 174.829 174.900 0.107 0.000 1.291 40 G CA 0.991 46.209 45.100 0.197 0.000 0.904 40 G HN 2.858 nan 8.290 nan 0.000 0.577 41 N N -2.095 116.647 118.700 0.069 0.000 3.229 41 N HA 0.703 5.418 4.740 -0.042 0.000 0.315 41 N C 0.506 175.991 175.510 -0.041 0.000 1.520 41 N CA -0.683 52.373 53.050 0.011 0.000 0.769 41 N CB 0.742 39.226 38.487 -0.004 0.000 1.766 41 N HN 0.573 nan 8.380 nan 0.000 0.618 42 R N -1.402 119.061 120.500 -0.062 0.000 2.297 42 R HA 0.204 4.519 4.340 -0.042 0.000 0.197 42 R C 0.003 176.145 176.300 -0.265 0.000 0.943 42 R CA 0.027 56.049 56.100 -0.129 0.000 1.038 42 R CB -0.451 29.812 30.300 -0.062 0.000 0.957 42 R HN 0.469 nan 8.270 nan 0.000 0.484 43 N N 1.950 120.549 118.700 -0.167 0.000 3.103 43 N HA -0.041 4.674 4.740 -0.042 0.000 0.305 43 N C -1.229 174.145 175.510 -0.226 0.000 1.232 43 N CA 0.151 53.112 53.050 -0.148 0.000 1.190 43 N CB -0.255 38.268 38.487 0.060 0.000 1.461 43 N HN 0.038 nan 8.380 nan 0.000 0.538 44 N N 2.267 120.573 118.700 -0.657 0.000 2.629 44 N HA 0.184 4.899 4.740 -0.042 0.000 0.277 44 N C -1.896 173.341 175.510 -0.455 0.000 1.188 44 N CA -0.265 52.626 53.050 -0.265 0.000 0.835 44 N CB 0.051 38.417 38.487 -0.202 0.000 1.420 44 N HN 0.024 nan 8.380 nan 0.000 0.542 45 F N 0.795 120.937 119.950 0.320 0.000 2.532 45 F HA 0.267 4.762 4.527 -0.054 0.000 0.321 45 F C 1.625 177.632 175.800 0.345 0.000 1.089 45 F CA -0.907 57.289 58.000 0.326 0.000 0.926 45 F CB 1.767 40.965 39.000 0.331 0.000 1.168 45 F HN 0.308 nan 8.300 nan 0.000 0.459 46 D N 0.844 121.527 120.400 0.472 0.000 2.092 46 D HA -0.122 4.493 4.640 -0.042 0.000 0.193 46 D C 0.643 177.201 176.300 0.430 0.000 0.994 46 D CA 1.720 55.916 54.000 0.326 0.000 0.828 46 D CB 0.138 41.049 40.800 0.185 0.000 0.963 46 D HN 0.538 nan 8.370 nan 0.000 0.450 47 T N -3.064 111.694 114.554 0.339 0.000 2.907 47 T HA 0.336 4.661 4.350 -0.042 0.000 0.292 47 T C 0.754 175.178 174.700 -0.459 0.000 1.043 47 T CA -0.614 61.513 62.100 0.045 0.000 1.003 47 T CB 1.808 70.677 68.868 0.001 0.000 1.084 47 T HN 0.093 nan 8.240 nan 0.000 0.483 48 E N 0.602 120.003 120.200 -1.333 0.000 2.085 48 E HA -0.250 4.075 4.350 -0.042 0.000 0.194 48 E C 1.406 177.639 176.600 -0.612 0.000 0.994 48 E CA 1.740 57.268 56.400 -1.454 0.000 0.801 48 E CB -0.019 28.613 29.700 -1.780 0.000 0.743 48 E HN 0.761 nan 8.360 nan 0.000 0.453 49 E N -0.197 119.764 120.200 -0.398 0.000 2.051 49 E HA -0.196 4.129 4.350 -0.042 0.000 0.192 49 E C 1.716 178.218 176.600 -0.163 0.000 0.991 49 E CA 1.270 57.535 56.400 -0.224 0.000 0.799 49 E CB -0.513 29.105 29.700 -0.135 0.000 0.748 49 E HN 0.377 nan 8.360 nan 0.000 0.449 50 Y N 0.325 120.475 120.300 -0.249 0.000 2.274 50 Y HA -0.262 4.300 4.550 0.020 0.000 0.290 50 Y C 2.331 177.948 175.900 -0.473 0.000 1.145 50 Y CA 1.005 58.960 58.100 -0.242 0.000 1.203 50 Y CB -0.588 37.804 38.460 -0.113 0.000 0.984 50 Y HN 0.252 nan 8.280 nan 0.000 0.533 51 c N -0.133 118.089 118.600 -0.630 0.000 2.476 51 c HA -0.131 4.414 4.570 -0.042 0.000 0.278 51 c C 2.567 176.294 174.090 -0.605 0.000 1.274 51 c CA 1.185 56.908 56.329 -1.009 0.000 1.713 51 c CB -1.188 41.085 42.510 -0.395 0.000 2.039 51 c HN 0.568 nan 8.230 nan 0.000 0.484 52 M N 1.130 120.523 119.600 -0.345 0.000 2.374 52 M HA 0.011 4.466 4.480 -0.042 0.000 0.264 52 M C 2.348 178.515 176.300 -0.222 0.000 1.067 52 M CA 1.440 56.626 55.300 -0.190 0.000 1.103 52 M CB -1.470 31.046 32.600 -0.140 0.000 1.402 52 M HN 0.627 nan 8.290 nan 0.000 0.444 53 A N 0.067 122.712 122.820 -0.292 0.000 1.845 53 A HA -0.088 4.207 4.320 -0.042 0.000 0.215 53 A C 2.328 179.733 177.584 -0.299 0.000 1.195 53 A CA 1.797 53.684 52.037 -0.250 0.000 0.616 53 A CB -0.864 18.009 19.000 -0.213 0.000 0.832 53 A HN 0.280 nan 8.150 nan 0.000 0.443 54 V N -1.498 118.130 119.914 -0.476 0.000 2.453 54 V HA -0.211 3.884 4.120 -0.042 0.000 0.247 54 V C 2.066 177.970 176.094 -0.317 0.000 1.048 54 V CA 1.849 63.906 62.300 -0.406 0.000 1.049 54 V CB -0.577 30.919 31.823 -0.545 0.000 0.672 54 V HN 0.684 nan 8.190 nan 0.000 0.457 55 c N -0.301 118.083 118.600 -0.360 0.000 3.183 55 c HA 0.590 5.135 4.570 -0.042 0.000 0.285 55 c C 1.372 175.103 174.090 -0.597 0.000 1.313 55 c CA -0.305 55.762 56.329 -0.437 0.000 1.711 55 c CB -0.848 41.452 42.510 -0.350 0.000 2.135 55 c HN 0.575 nan 8.230 nan 0.000 0.651 56 G N 0.311 108.936 108.800 -0.292 0.000 2.820 56 G HA2 0.446 4.381 3.960 -0.042 0.000 0.291 56 G HA3 0.446 4.381 3.960 -0.042 0.000 0.291 56 G C 0.089 174.904 174.900 -0.141 0.000 1.323 56 G CA 0.042 45.043 45.100 -0.165 0.000 1.055 56 G HN 0.360 nan 8.290 nan 0.000 0.520 57 S N -0.960 114.691 115.700 -0.081 0.000 3.811 57 S HA 0.591 5.036 4.470 -0.042 0.000 0.205 57 S C 0.261 174.826 174.600 -0.059 0.000 1.445 57 S CA 0.094 58.253 58.200 -0.068 0.000 1.097 57 S CB -0.324 62.849 63.200 -0.045 0.000 1.350 57 S HN 1.224 nan 8.310 nan 0.000 0.471 58 A N 1.528 124.303 122.820 -0.076 0.000 2.515 58 A HA 0.900 5.195 4.320 -0.042 0.000 0.296 58 A C -0.689 176.848 177.584 -0.080 0.000 1.094 58 A CA -0.993 51.002 52.037 -0.070 0.000 0.718 58 A CB 1.436 20.393 19.000 -0.071 0.000 1.307 58 A HN 0.759 nan 8.150 nan 0.000 0.408 59 I N 0.000 120.532 120.570 -0.064 0.000 2.984 59 I HA 0.000 4.145 4.170 -0.042 0.000 0.288 59 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 59 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494