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_G DATA FIRST_RESID 2 DATA SEQUENCE YFEIYKDAKG EYRWRLKAAN HEIIAQGEGY TSKQNCQHAV DLLKSTTAAT DATA SEQUENCE PVKEVLEHH 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 0.000 175.829 175.900 -0.119 0.000 1.272 2 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 2 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 3 F N 1.493 121.506 119.950 0.104 0.000 2.377 3 F HA 0.602 5.129 4.527 0.000 0.000 0.328 3 F C 0.195 176.102 175.800 0.179 0.000 1.094 3 F CA -0.322 57.715 58.000 0.063 0.000 1.093 3 F CB 1.721 40.728 39.000 0.012 0.000 1.214 3 F HN 0.628 nan 8.300 nan 0.000 0.518 4 E N 2.931 123.372 120.200 0.402 0.000 2.265 4 E HA 0.430 4.781 4.350 0.001 0.000 0.262 4 E C -1.478 175.379 176.600 0.428 0.000 0.889 4 E CA -0.399 56.222 56.400 0.368 0.000 0.789 4 E CB 1.269 31.139 29.700 0.282 0.000 1.221 4 E HN 0.494 nan 8.360 nan 0.000 0.414 5 I N 5.634 126.409 120.570 0.341 0.000 2.336 5 I HA 0.375 4.546 4.170 0.001 0.000 0.292 5 I C -0.660 175.667 176.117 0.351 0.000 0.991 5 I CA -0.695 60.780 61.300 0.293 0.000 1.227 5 I CB 0.496 38.572 38.000 0.127 0.000 1.366 5 I HN 0.494 nan 8.210 nan 0.000 0.466 6 Y N 4.204 124.635 120.300 0.217 0.000 2.728 6 Y HA 0.616 5.167 4.550 0.001 0.000 0.330 6 Y C -1.234 174.809 175.900 0.239 0.000 1.234 6 Y CA -1.704 56.521 58.100 0.208 0.000 1.070 6 Y CB 1.056 39.594 38.460 0.129 0.000 1.300 6 Y HN 0.365 nan 8.280 nan 0.000 0.467 7 K N 1.673 122.180 120.400 0.178 0.000 2.244 7 K HA 0.320 4.641 4.320 0.001 0.000 0.260 7 K C -0.846 175.787 176.600 0.055 0.000 0.951 7 K CA -0.632 55.619 56.287 -0.059 0.000 0.826 7 K CB 1.122 33.532 32.500 -0.149 0.000 1.108 7 K HN 0.880 nan 8.250 nan 0.000 0.433 8 D N 3.419 123.790 120.400 -0.048 0.000 2.233 8 D HA 0.024 4.665 4.640 0.001 0.000 0.281 8 D C 0.815 177.124 176.300 0.015 0.000 1.175 8 D CA 0.265 54.291 54.000 0.042 0.000 1.034 8 D CB -0.127 40.668 40.800 -0.008 0.000 1.133 8 D HN 0.411 nan 8.370 nan 0.000 0.519 9 A N -1.349 121.475 122.820 0.006 0.000 2.063 9 A HA 0.098 4.419 4.320 0.001 0.000 0.211 9 A C 1.926 179.496 177.584 -0.025 0.000 1.177 9 A CA 0.526 52.561 52.037 -0.004 0.000 0.759 9 A CB -0.308 18.695 19.000 0.005 0.000 0.857 9 A HN 0.279 nan 8.150 nan 0.000 0.468 10 K N -0.569 119.809 120.400 -0.036 0.000 2.025 10 K HA 0.167 4.488 4.320 0.001 0.000 0.207 10 K C 1.122 177.684 176.600 -0.064 0.000 1.049 10 K CA 1.251 57.512 56.287 -0.043 0.000 0.933 10 K CB -0.225 32.248 32.500 -0.044 0.000 0.714 10 K HN 0.798 nan 8.250 nan 0.000 0.438 11 G N 0.469 109.209 108.800 -0.101 0.000 2.192 11 G HA2 -0.114 3.847 3.960 0.001 0.000 0.152 11 G HA3 -0.114 3.847 3.960 0.001 0.000 0.152 11 G C -0.658 174.093 174.900 -0.248 0.000 1.057 11 G CA -0.527 44.478 45.100 -0.157 0.000 0.748 11 G HN 0.196 nan 8.290 nan 0.000 0.488 12 E N -0.885 119.171 120.200 -0.241 0.000 2.281 12 E HA 0.721 5.072 4.350 0.001 0.000 0.257 12 E C -0.909 175.480 176.600 -0.351 0.000 0.971 12 E CA -1.054 55.206 56.400 -0.233 0.000 0.839 12 E CB 1.406 31.059 29.700 -0.078 0.000 1.238 12 E HN 0.182 nan 8.360 nan 0.000 0.412 13 Y N 0.175 120.486 120.300 0.019 0.000 2.420 13 Y HA 0.481 5.031 4.550 0.000 0.000 0.334 13 Y C 0.088 175.970 175.900 -0.030 0.000 1.094 13 Y CA -0.595 57.481 58.100 -0.039 0.000 1.126 13 Y CB 1.517 39.970 38.460 -0.012 0.000 1.217 13 Y HN 0.314 nan 8.280 nan 0.000 0.462 14 R N 2.039 122.501 120.500 -0.064 0.000 2.710 14 R HA 0.475 4.816 4.340 0.001 0.000 0.270 14 R C -1.621 174.602 176.300 -0.128 0.000 1.021 14 R CA -1.074 54.939 56.100 -0.145 0.000 0.889 14 R CB 2.321 32.423 30.300 -0.329 0.000 1.243 14 R HN 0.813 nan 8.270 nan 0.000 0.464 15 W N 0.741 122.047 121.300 0.009 0.000 2.894 15 W HA 0.760 5.420 4.660 -0.000 0.000 0.345 15 W C -1.022 175.639 176.519 0.237 0.000 1.152 15 W CA -1.218 56.204 57.345 0.127 0.000 1.089 15 W CB 1.264 30.768 29.460 0.074 0.000 1.454 15 W HN 0.809 nan 8.180 nan 0.000 0.589 16 R N 0.505 121.465 120.500 0.766 0.000 2.687 16 R HA 0.645 4.986 4.340 0.001 0.000 0.265 16 R C -2.461 174.078 176.300 0.399 0.000 1.048 16 R CA -1.095 55.303 56.100 0.497 0.000 0.884 16 R CB 1.597 32.034 30.300 0.228 0.000 1.258 16 R HN 0.663 nan 8.270 nan 0.000 0.469 17 L N 2.514 123.834 121.223 0.162 0.000 2.276 17 L HA 0.500 4.841 4.340 0.001 0.000 0.286 17 L C -0.692 176.012 176.870 -0.278 0.000 1.024 17 L CA -0.760 53.932 54.840 -0.247 0.000 0.826 17 L CB 1.404 43.266 42.059 -0.328 0.000 1.211 17 L HN 0.657 nan 8.230 nan 0.000 0.422 18 K N 2.967 123.073 120.400 -0.492 0.000 2.130 18 K HA 0.638 4.958 4.320 0.001 0.000 0.268 18 K C -0.247 176.160 176.600 -0.322 0.000 0.983 18 K CA -0.524 55.508 56.287 -0.425 0.000 0.893 18 K CB 2.103 34.258 32.500 -0.575 0.000 1.066 18 K HN 0.629 nan 8.250 nan 0.000 0.450 19 A N 1.309 124.057 122.820 -0.120 0.000 2.257 19 A HA 0.471 4.792 4.320 0.001 0.000 0.289 19 A C 1.143 178.769 177.584 0.070 0.000 1.095 19 A CA 0.225 52.241 52.037 -0.035 0.000 0.836 19 A CB 0.582 19.568 19.000 -0.023 0.000 1.111 19 A HN 0.868 nan 8.150 nan 0.000 0.497 20 A N 0.824 123.686 122.820 0.070 0.000 1.997 20 A HA -0.193 4.128 4.320 0.001 0.000 0.221 20 A C 1.456 179.049 177.584 0.015 0.000 1.172 20 A CA 1.967 54.056 52.037 0.087 0.000 0.645 20 A CB -0.751 18.270 19.000 0.035 0.000 0.813 20 A HN 0.988 nan 8.150 nan 0.000 0.454 21 N N -0.863 117.832 118.700 -0.009 0.000 2.346 21 N HA -0.029 4.712 4.740 0.001 0.000 0.225 21 N C -0.450 175.063 175.510 0.006 0.000 1.144 21 N CA 0.322 53.326 53.050 -0.077 0.000 0.837 21 N CB -1.066 37.396 38.487 -0.042 0.000 1.069 21 N HN 0.683 nan 8.380 nan 0.000 0.487 22 H N -0.745 118.354 119.070 0.049 0.000 2.672 22 H HA -0.118 4.438 4.556 0.000 0.000 0.325 22 H C -0.779 174.546 175.328 -0.005 0.000 1.158 22 H CA 0.372 56.447 56.048 0.045 0.000 1.134 22 H CB -0.772 29.027 29.762 0.062 0.000 1.553 22 H HN 0.402 nan 8.280 nan 0.000 0.419 23 E N 0.739 120.982 120.200 0.072 0.000 2.288 23 E HA 0.352 4.703 4.350 0.001 0.000 0.268 23 E C 0.177 176.759 176.600 -0.030 0.000 0.885 23 E CA -1.060 55.350 56.400 0.016 0.000 0.767 23 E CB 1.933 31.639 29.700 0.010 0.000 1.220 23 E HN 0.276 nan 8.360 nan 0.000 0.427 24 I N 4.377 124.931 120.570 -0.028 0.000 2.406 24 I HA 0.064 4.235 4.170 0.001 0.000 0.293 24 I C 1.460 177.562 176.117 -0.024 0.000 1.101 24 I CA 0.188 61.467 61.300 -0.035 0.000 1.334 24 I CB 0.189 38.175 38.000 -0.023 0.000 1.421 24 I HN 0.453 nan 8.210 nan 0.000 0.513 25 I N 5.052 125.602 120.570 -0.034 0.000 2.494 25 I HA 0.119 4.290 4.170 0.001 0.000 0.250 25 I C 1.129 177.259 176.117 0.021 0.000 1.112 25 I CA 0.514 61.804 61.300 -0.017 0.000 1.438 25 I CB 0.111 38.086 38.000 -0.042 0.000 1.111 25 I HN 0.605 nan 8.210 nan 0.000 0.431 26 A N 0.410 123.264 122.820 0.056 0.000 2.449 26 A HA 0.613 4.933 4.320 0.001 0.000 0.302 26 A C -0.962 176.675 177.584 0.089 0.000 1.048 26 A CA -0.431 51.682 52.037 0.126 0.000 0.708 26 A CB 1.878 21.048 19.000 0.283 0.000 1.274 26 A HN 0.057 nan 8.150 nan 0.000 0.410 27 Q N 0.557 120.313 119.800 -0.074 0.000 2.342 27 Q HA 0.627 4.968 4.340 0.001 0.000 0.267 27 Q C -0.139 175.434 176.000 -0.712 0.000 1.038 27 Q CA -0.274 55.370 55.803 -0.264 0.000 0.832 27 Q CB 2.177 30.834 28.738 -0.135 0.000 1.323 27 Q HN 1.031 nan 8.270 nan 0.000 0.448 28 G N 1.436 109.547 108.800 -1.147 0.000 2.537 28 G HA2 0.433 4.394 3.960 0.001 0.000 0.323 28 G HA3 0.433 4.394 3.960 0.001 0.000 0.323 28 G C -0.566 173.984 174.900 -0.583 0.000 1.207 28 G CA -0.241 43.961 45.100 -1.497 0.000 0.976 28 G HN 0.489 nan 8.290 nan 0.000 0.487 29 E N -0.925 119.111 120.200 -0.272 0.000 2.602 29 E HA 0.560 4.911 4.350 0.001 0.000 0.255 29 E C 0.824 177.397 176.600 -0.045 0.000 1.268 29 E CA 0.004 56.309 56.400 -0.158 0.000 1.007 29 E CB 0.699 30.282 29.700 -0.195 0.000 1.208 29 E HN 0.581 nan 8.360 nan 0.000 0.584 30 G N -0.465 108.257 108.800 -0.131 0.000 2.425 30 G HA2 0.486 4.447 3.960 0.001 0.000 0.302 30 G HA3 0.486 4.447 3.960 0.001 0.000 0.302 30 G C -1.367 173.479 174.900 -0.090 0.000 1.159 30 G CA -0.159 44.937 45.100 -0.006 0.000 0.865 30 G HN 0.282 nan 8.290 nan 0.000 0.515 31 Y N -1.186 119.133 120.300 0.032 0.000 2.581 31 Y HA 0.436 4.988 4.550 0.002 0.000 0.345 31 Y C 1.443 177.395 175.900 0.087 0.000 1.036 31 Y CA -0.655 57.489 58.100 0.074 0.000 1.042 31 Y CB 1.906 40.437 38.460 0.119 0.000 1.289 31 Y HN 0.579 nan 8.280 nan 0.000 0.471 32 T N -0.424 114.267 114.554 0.229 0.000 2.737 32 T HA -0.004 4.347 4.350 0.001 0.000 0.265 32 T C 0.498 175.334 174.700 0.228 0.000 1.038 32 T CA 1.545 63.740 62.100 0.158 0.000 1.144 32 T CB -0.362 68.572 68.868 0.109 0.000 0.866 32 T HN 0.615 nan 8.240 nan 0.000 0.434 33 S N -0.754 115.101 115.700 0.258 0.000 2.566 33 S HA 0.489 4.959 4.470 0.001 0.000 0.298 33 S C 0.582 175.270 174.600 0.146 0.000 1.083 33 S CA -0.911 57.434 58.200 0.242 0.000 0.978 33 S CB 1.979 65.248 63.200 0.114 0.000 1.073 33 S HN 0.348 nan 8.310 nan 0.000 0.491 34 K N 0.279 120.595 120.400 -0.140 0.000 2.211 34 K HA -0.198 4.123 4.320 0.001 0.000 0.204 34 K C 1.977 178.410 176.600 -0.279 0.000 1.047 34 K CA 1.561 57.488 56.287 -0.600 0.000 0.935 34 K CB -0.199 31.784 32.500 -0.861 0.000 0.728 34 K HN 0.673 nan 8.250 nan 0.000 0.452 35 Q N 1.231 120.946 119.800 -0.142 0.000 2.050 35 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 35 Q C 1.550 177.505 176.000 -0.076 0.000 0.980 35 Q CA 1.957 57.702 55.803 -0.097 0.000 0.840 35 Q CB -0.153 28.550 28.738 -0.058 0.000 0.898 35 Q HN 0.354 nan 8.270 nan 0.000 0.424 36 N N -0.436 118.248 118.700 -0.027 0.000 2.223 36 N HA -0.158 4.583 4.740 0.001 0.000 0.185 36 N C 1.838 177.214 175.510 -0.224 0.000 1.016 36 N CA 1.253 54.313 53.050 0.017 0.000 0.863 36 N CB -0.779 37.844 38.487 0.228 0.000 0.983 36 N HN 0.364 nan 8.380 nan 0.000 0.429 37 C N 1.184 120.241 119.300 -0.405 0.000 2.446 37 C HA -0.032 4.429 4.460 0.001 0.000 0.277 37 C C 2.748 177.521 174.990 -0.360 0.000 1.275 37 C CA 0.705 59.363 59.018 -0.600 0.000 1.727 37 C CB -0.950 26.575 27.740 -0.359 0.000 2.010 37 C HN 0.462 nan 8.230 nan 0.000 0.486 38 Q N -1.013 118.636 119.800 -0.251 0.000 2.167 38 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 38 Q C 1.995 177.878 176.000 -0.196 0.000 0.970 38 Q CA 1.914 57.585 55.803 -0.220 0.000 0.855 38 Q CB -0.297 28.345 28.738 -0.159 0.000 0.911 38 Q HN 0.893 nan 8.270 nan 0.000 0.438 39 H N -0.301 118.633 119.070 -0.227 0.000 2.389 39 H HA 0.017 4.574 4.556 0.001 0.000 0.299 39 H C 1.670 176.871 175.328 -0.211 0.000 1.081 39 H CA 1.743 57.684 56.048 -0.178 0.000 1.345 39 H CB -0.140 29.559 29.762 -0.106 0.000 1.393 39 H HN 0.344 nan 8.280 nan 0.000 0.520 40 A N -0.077 122.569 122.820 -0.290 0.000 1.902 40 A HA -0.123 4.198 4.320 0.001 0.000 0.217 40 A C 2.684 179.921 177.584 -0.578 0.000 1.181 40 A CA 1.760 53.597 52.037 -0.335 0.000 0.623 40 A CB -0.973 17.938 19.000 -0.149 0.000 0.818 40 A HN 0.318 nan 8.150 nan 0.000 0.443 41 V N 0.726 120.191 119.914 -0.749 0.000 2.343 41 V HA -0.249 3.872 4.120 0.001 0.000 0.247 41 V C 2.124 177.768 176.094 -0.749 0.000 1.051 41 V CA 2.252 63.933 62.300 -1.031 0.000 1.036 41 V CB -0.795 30.417 31.823 -1.018 0.000 0.654 41 V HN 0.514 nan 8.190 nan 0.000 0.451 42 D N -0.009 120.090 120.400 -0.502 0.000 2.144 42 D HA -0.112 4.529 4.640 0.001 0.000 0.199 42 D C 2.152 178.260 176.300 -0.320 0.000 0.984 42 D CA 1.158 54.949 54.000 -0.349 0.000 0.834 42 D CB -0.068 40.592 40.800 -0.235 0.000 0.955 42 D HN 0.356 nan 8.370 nan 0.000 0.465 43 L N 0.295 121.288 121.223 -0.382 0.000 2.093 43 L HA -0.107 4.234 4.340 0.001 0.000 0.208 43 L C 2.595 179.332 176.870 -0.222 0.000 1.085 43 L CA 0.458 55.123 54.840 -0.291 0.000 0.755 43 L CB -0.238 41.628 42.059 -0.321 0.000 0.904 43 L HN 0.013 nan 8.230 nan 0.000 0.435 44 L N 0.262 121.310 121.223 -0.290 0.000 2.017 44 L HA -0.230 4.111 4.340 0.001 0.000 0.208 44 L C 2.673 179.476 176.870 -0.111 0.000 1.073 44 L CA 1.582 56.303 54.840 -0.199 0.000 0.745 44 L CB -0.442 41.434 42.059 -0.305 0.000 0.894 44 L HN 0.354 nan 8.230 nan 0.000 0.432 45 K N -0.536 119.764 120.400 -0.167 0.000 2.439 45 K HA -0.057 4.264 4.320 0.001 0.000 0.197 45 K C 1.722 178.293 176.600 -0.049 0.000 1.041 45 K CA 1.279 57.536 56.287 -0.049 0.000 0.970 45 K CB -0.277 32.190 32.500 -0.055 0.000 0.773 45 K HN 0.283 nan 8.250 nan 0.000 0.479 46 S N 0.260 115.910 115.700 -0.084 0.000 2.650 46 S HA 0.018 4.489 4.470 0.001 0.000 0.219 46 S C 0.336 174.914 174.600 -0.037 0.000 0.960 46 S CA -0.424 57.740 58.200 -0.059 0.000 0.925 46 S CB -0.266 62.888 63.200 -0.076 0.000 0.775 46 S HN 0.147 nan 8.310 nan 0.000 0.525 47 T N 2.282 116.819 114.554 -0.029 0.000 2.910 47 T HA 0.457 4.808 4.350 0.001 0.000 0.293 47 T C 0.034 174.734 174.700 -0.001 0.000 1.015 47 T CA -0.057 62.036 62.100 -0.012 0.000 1.094 47 T CB 1.505 70.372 68.868 -0.002 0.000 0.968 47 T HN 0.369 nan 8.240 nan 0.000 0.521 48 T N 0.222 114.776 114.554 0.001 0.000 2.927 48 T HA 0.588 4.939 4.350 0.001 0.000 0.286 48 T C 1.424 176.128 174.700 0.007 0.000 1.040 48 T CA -0.151 61.951 62.100 0.004 0.000 1.010 48 T CB 0.844 69.713 68.868 0.001 0.000 1.177 48 T HN 0.515 nan 8.240 nan 0.000 0.546 49 A N 0.591 123.415 122.820 0.007 0.000 2.125 49 A HA 0.259 4.579 4.320 0.001 0.000 0.219 49 A C 2.212 179.800 177.584 0.007 0.000 1.156 49 A CA 1.817 53.858 52.037 0.007 0.000 0.671 49 A CB -0.956 18.048 19.000 0.006 0.000 0.794 49 A HN 0.953 nan 8.150 nan 0.000 0.459 50 A N -0.917 121.906 122.820 0.005 0.000 2.132 50 A HA 0.213 4.534 4.320 0.001 0.000 0.213 50 A C 1.172 178.759 177.584 0.005 0.000 1.154 50 A CA 0.748 52.788 52.037 0.004 0.000 0.753 50 A CB -0.688 18.314 19.000 0.003 0.000 0.826 50 A HN 0.289 nan 8.150 nan 0.000 0.469 51 T N 4.278 118.836 114.554 0.006 0.000 2.736 51 T HA 0.267 4.618 4.350 0.001 0.000 0.275 51 T C -2.007 172.698 174.700 0.009 0.000 0.962 51 T CA -0.510 61.594 62.100 0.006 0.000 1.214 51 T CB 0.038 68.910 68.868 0.007 0.000 0.904 51 T HN 0.392 nan 8.240 nan 0.000 0.529 52 P HA 0.222 nan 4.420 nan 0.000 0.269 52 P C -0.928 176.380 177.300 0.012 0.000 1.217 52 P CA -0.339 62.766 63.100 0.009 0.000 0.783 52 P CB 0.611 32.315 31.700 0.007 0.000 0.898 53 V N 2.131 122.052 119.914 0.013 0.000 2.525 53 V HA 0.334 4.455 4.120 0.001 0.000 0.299 53 V C 0.191 176.293 176.094 0.014 0.000 1.034 53 V CA -0.615 61.695 62.300 0.016 0.000 0.863 53 V CB 1.723 33.557 31.823 0.018 0.000 0.999 53 V HN 0.495 nan 8.190 nan 0.000 0.423 54 K N 3.772 124.181 120.400 0.015 0.000 2.203 54 K HA 0.736 5.057 4.320 0.001 0.000 0.251 54 K C -0.735 175.874 176.600 0.015 0.000 0.944 54 K CA -0.790 55.505 56.287 0.012 0.000 0.829 54 K CB 2.847 35.353 32.500 0.010 0.000 1.125 54 K HN 0.911 nan 8.250 nan 0.000 0.430 55 E N -0.048 120.160 120.200 0.013 0.000 2.248 55 E HA 0.371 4.722 4.350 0.001 0.000 0.267 55 E C -0.631 175.977 176.600 0.015 0.000 0.877 55 E CA -1.145 55.264 56.400 0.016 0.000 0.759 55 E CB 1.862 31.573 29.700 0.017 0.000 1.182 55 E HN 0.320 nan 8.360 nan 0.000 0.418 56 V N 1.633 121.557 119.914 0.017 0.000 2.481 56 V HA 0.757 4.878 4.120 0.001 0.000 0.286 56 V C -0.673 175.435 176.094 0.023 0.000 1.042 56 V CA -0.465 61.844 62.300 0.016 0.000 0.928 56 V CB 0.518 32.350 31.823 0.014 0.000 0.986 56 V HN 0.699 nan 8.190 nan 0.000 0.462 57 L N 1.804 123.042 121.223 0.026 0.000 2.568 57 L HA 0.750 5.091 4.340 0.001 0.000 0.257 57 L C -0.492 176.413 176.870 0.058 0.000 1.024 57 L CA -0.985 53.881 54.840 0.043 0.000 0.854 57 L CB 1.371 43.457 42.059 0.045 0.000 1.460 57 L HN 0.698 nan 8.230 nan 0.000 0.409 58 E N 0.110 120.366 120.200 0.093 0.000 2.383 58 E HA 0.134 4.485 4.350 0.001 0.000 0.264 58 E C -0.007 176.711 176.600 0.197 0.000 1.050 58 E CA 0.094 56.575 56.400 0.136 0.000 0.896 58 E CB 1.069 30.922 29.700 0.254 0.000 0.982 58 E HN 0.780 nan 8.360 nan 0.000 0.424 59 H N 2.978 122.067 119.070 0.032 0.000 2.320 59 H HA -0.045 4.512 4.556 0.001 0.000 0.309 59 H C 0.790 176.203 175.328 0.141 0.000 1.057 59 H CA 0.429 56.501 56.048 0.041 0.000 1.374 59 H CB 0.269 30.015 29.762 -0.026 0.000 1.421 59 H HN 0.707 nan 8.280 nan 0.000 0.532 60 H N 0.000 119.016 119.070 -0.089 0.000 0.000 60 H HA 0.000 4.557 4.556 0.001 0.000 0.000 60 H CA 0.000 55.953 56.048 -0.159 0.000 0.000 60 H CB 0.000 29.698 29.762 -0.107 0.000 0.000 60 H HN 0.000 nan 8.280 nan 0.000 0.000