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_E DATA FIRST_RESID 2 DATA SEQUENCE YFEIYKDAKG EYRWRLKAAN HEIIAQGEGY TSKQNCQHAV DLLKSTTAAT DATA SEQUENCE PVKEVLEHHH 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 0.000 175.833 175.900 -0.112 0.000 1.272 2 Y CA 0.000 58.059 58.100 -0.068 0.000 1.940 2 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 3 F N 1.524 121.535 119.950 0.102 0.000 2.377 3 F HA 0.601 5.128 4.527 0.000 0.000 0.328 3 F C 0.218 176.127 175.800 0.181 0.000 1.094 3 F CA -0.306 57.731 58.000 0.062 0.000 1.093 3 F CB 1.683 40.691 39.000 0.012 0.000 1.214 3 F HN 0.632 nan 8.300 nan 0.000 0.518 4 E N 2.782 123.229 120.200 0.411 0.000 2.260 4 E HA 0.436 4.786 4.350 0.000 0.000 0.266 4 E C -1.487 175.386 176.600 0.455 0.000 0.887 4 E CA -0.404 56.224 56.400 0.381 0.000 0.777 4 E CB 1.309 31.179 29.700 0.284 0.000 1.205 4 E HN 0.490 nan 8.360 nan 0.000 0.414 5 I N 5.595 126.393 120.570 0.381 0.000 2.336 5 I HA 0.387 4.557 4.170 0.000 0.000 0.292 5 I C -0.700 175.666 176.117 0.414 0.000 0.991 5 I CA -0.717 60.798 61.300 0.358 0.000 1.227 5 I CB 0.557 38.682 38.000 0.209 0.000 1.366 5 I HN 0.501 nan 8.210 nan 0.000 0.466 6 Y N 4.338 124.790 120.300 0.253 0.000 2.728 6 Y HA 0.629 5.179 4.550 0.000 0.000 0.330 6 Y C -1.277 174.713 175.900 0.150 0.000 1.234 6 Y CA -1.648 56.570 58.100 0.198 0.000 1.070 6 Y CB 1.079 39.610 38.460 0.118 0.000 1.300 6 Y HN 0.375 nan 8.280 nan 0.000 0.467 7 K N 1.442 121.869 120.400 0.044 0.000 2.270 7 K HA 0.395 4.715 4.320 0.000 0.000 0.255 7 K C -1.531 175.053 176.600 -0.025 0.000 0.936 7 K CA -0.764 55.390 56.287 -0.223 0.000 0.809 7 K CB 1.226 33.497 32.500 -0.381 0.000 1.131 7 K HN 0.867 nan 8.250 nan 0.000 0.427 8 D N 2.698 123.037 120.400 -0.103 0.000 2.294 8 D HA 0.190 4.830 4.640 0.000 0.000 0.250 8 D C 0.916 177.201 176.300 -0.024 0.000 1.058 8 D CA -0.518 53.486 54.000 0.006 0.000 0.950 8 D CB 1.347 42.140 40.800 -0.012 0.000 1.158 8 D HN 0.508 nan 8.370 nan 0.000 0.453 9 A N 1.284 124.106 122.820 0.003 0.000 2.104 9 A HA -0.312 4.008 4.320 0.000 0.000 0.223 9 A C 1.824 179.392 177.584 -0.027 0.000 1.164 9 A CA 1.765 53.797 52.037 -0.009 0.000 0.659 9 A CB -0.749 18.251 19.000 -0.000 0.000 0.808 9 A HN 0.657 nan 8.150 nan 0.000 0.465 10 K N -2.309 118.070 120.400 -0.036 0.000 2.025 10 K HA 0.102 4.422 4.320 0.000 0.000 0.207 10 K C 1.440 178.005 176.600 -0.057 0.000 1.049 10 K CA 1.041 57.303 56.287 -0.042 0.000 0.933 10 K CB -0.189 32.284 32.500 -0.044 0.000 0.714 10 K HN 0.730 nan 8.250 nan 0.000 0.438 11 G N 1.344 110.086 108.800 -0.095 0.000 2.370 11 G HA2 -0.153 3.807 3.960 0.000 0.000 0.174 11 G HA3 -0.153 3.807 3.960 0.000 0.000 0.174 11 G C -0.277 174.500 174.900 -0.203 0.000 1.002 11 G CA -0.133 44.889 45.100 -0.130 0.000 0.730 11 G HN 0.397 nan 8.290 nan 0.000 0.497 12 E N -0.052 120.039 120.200 -0.181 0.000 2.267 12 E HA 0.684 5.034 4.350 0.000 0.000 0.258 12 E C -0.907 175.527 176.600 -0.277 0.000 1.074 12 E CA -1.019 55.294 56.400 -0.147 0.000 0.915 12 E CB 1.301 30.980 29.700 -0.034 0.000 1.186 12 E HN 0.214 nan 8.360 nan 0.000 0.439 13 Y N -0.271 120.030 120.300 0.002 0.000 2.419 13 Y HA 0.450 5.000 4.550 0.000 0.000 0.328 13 Y C 0.290 176.175 175.900 -0.024 0.000 1.162 13 Y CA -0.612 57.468 58.100 -0.033 0.000 1.174 13 Y CB 1.781 40.254 38.460 0.021 0.000 1.228 13 Y HN 0.497 nan 8.280 nan 0.000 0.473 14 R N 1.768 122.248 120.500 -0.033 0.000 2.692 14 R HA 0.460 4.801 4.340 0.000 0.000 0.269 14 R C -1.739 174.524 176.300 -0.061 0.000 1.030 14 R CA -1.085 54.969 56.100 -0.077 0.000 0.882 14 R CB 1.988 32.099 30.300 -0.316 0.000 1.250 14 R HN 0.803 nan 8.270 nan 0.000 0.465 15 W N 0.834 122.165 121.300 0.052 0.000 2.804 15 W HA 0.766 5.426 4.660 0.000 0.000 0.352 15 W C -1.129 175.549 176.519 0.265 0.000 1.153 15 W CA -1.318 56.129 57.345 0.171 0.000 1.119 15 W CB 1.167 30.714 29.460 0.146 0.000 1.448 15 W HN 0.854 nan 8.180 nan 0.000 0.600 16 R N 0.665 121.624 120.500 0.766 0.000 2.644 16 R HA 0.613 4.953 4.340 0.000 0.000 0.257 16 R C -2.385 174.164 176.300 0.415 0.000 1.082 16 R CA -1.003 55.382 56.100 0.475 0.000 0.927 16 R CB 1.454 31.895 30.300 0.234 0.000 1.258 16 R HN 0.647 nan 8.270 nan 0.000 0.459 17 L N 2.732 124.094 121.223 0.231 0.000 2.282 17 L HA 0.541 4.881 4.340 0.000 0.000 0.288 17 L C -0.624 176.101 176.870 -0.242 0.000 1.033 17 L CA -0.718 54.027 54.840 -0.160 0.000 0.807 17 L CB 1.469 43.402 42.059 -0.210 0.000 1.209 17 L HN 0.707 nan 8.230 nan 0.000 0.423 18 K N 2.867 122.985 120.400 -0.471 0.000 2.267 18 K HA 0.673 4.993 4.320 0.000 0.000 0.246 18 K C -0.498 175.907 176.600 -0.325 0.000 0.954 18 K CA -0.676 55.350 56.287 -0.436 0.000 0.824 18 K CB 2.273 34.381 32.500 -0.654 0.000 1.167 18 K HN 0.647 nan 8.250 nan 0.000 0.431 19 A N 0.764 123.509 122.820 -0.124 0.000 2.240 19 A HA 0.506 4.826 4.320 0.000 0.000 0.292 19 A C 0.803 178.449 177.584 0.103 0.000 1.121 19 A CA 0.187 52.212 52.037 -0.021 0.000 0.851 19 A CB 0.337 19.338 19.000 0.001 0.000 1.167 19 A HN 0.821 nan 8.150 nan 0.000 0.503 20 A N -0.140 122.742 122.820 0.104 0.000 2.235 20 A HA 0.026 4.346 4.320 0.000 0.000 0.208 20 A C 1.005 178.656 177.584 0.112 0.000 1.172 20 A CA 1.004 53.125 52.037 0.140 0.000 0.786 20 A CB -0.630 18.418 19.000 0.079 0.000 0.804 20 A HN 0.806 nan 8.150 nan 0.000 0.479 21 N N -1.202 117.558 118.700 0.100 0.000 2.200 21 N HA 0.028 4.768 4.740 0.000 0.000 0.224 21 N C -0.778 174.804 175.510 0.120 0.000 1.179 21 N CA -0.204 52.866 53.050 0.034 0.000 0.877 21 N CB -0.287 38.209 38.487 0.015 0.000 1.072 21 N HN 0.568 nan 8.380 nan 0.000 0.519 22 H N 0.619 119.717 119.070 0.047 0.000 3.302 22 H HA -0.095 4.461 4.556 0.000 0.000 0.341 22 H C -1.129 174.200 175.328 0.002 0.000 1.049 22 H CA 0.388 56.461 56.048 0.041 0.000 1.073 22 H CB -0.551 29.242 29.762 0.051 0.000 1.565 22 H HN 0.401 nan 8.280 nan 0.000 0.375 23 E N 2.303 122.540 120.200 0.062 0.000 2.388 23 E HA 0.213 4.563 4.350 0.000 0.000 0.289 23 E C -0.250 176.327 176.600 -0.039 0.000 0.944 23 E CA -0.784 55.623 56.400 0.012 0.000 0.792 23 E CB 2.190 31.900 29.700 0.017 0.000 1.239 23 E HN 0.308 nan 8.360 nan 0.000 0.412 24 I N 4.435 124.980 120.570 -0.041 0.000 2.517 24 I HA 0.052 4.222 4.170 0.000 0.000 0.285 24 I C 1.444 177.540 176.117 -0.035 0.000 1.106 24 I CA 0.432 61.703 61.300 -0.049 0.000 1.402 24 I CB 0.385 38.362 38.000 -0.038 0.000 1.399 24 I HN 0.549 nan 8.210 nan 0.000 0.535 25 I N 5.175 125.722 120.570 -0.039 0.000 3.616 25 I HA 0.280 4.450 4.170 0.000 0.000 0.296 25 I C 0.784 176.910 176.117 0.015 0.000 1.226 25 I CA 0.270 61.558 61.300 -0.020 0.000 1.394 25 I CB 0.391 38.364 38.000 -0.044 0.000 1.171 25 I HN 0.662 nan 8.210 nan 0.000 0.442 26 A N 0.744 123.589 122.820 0.043 0.000 2.555 26 A HA 0.598 4.918 4.320 0.000 0.000 0.297 26 A C -1.240 176.341 177.584 -0.005 0.000 1.060 26 A CA -0.567 51.517 52.037 0.078 0.000 0.710 26 A CB 1.520 20.652 19.000 0.221 0.000 1.282 26 A HN -0.006 nan 8.150 nan 0.000 0.399 27 Q N 0.419 120.112 119.800 -0.179 0.000 2.306 27 Q HA 0.674 5.015 4.340 0.000 0.000 0.265 27 Q C -0.088 175.451 176.000 -0.767 0.000 1.022 27 Q CA -0.375 55.191 55.803 -0.396 0.000 0.853 27 Q CB 2.368 30.986 28.738 -0.201 0.000 1.327 27 Q HN 1.058 nan 8.270 nan 0.000 0.449 28 G N 0.716 108.788 108.800 -1.213 0.000 2.524 28 G HA2 0.383 4.343 3.960 0.000 0.000 0.310 28 G HA3 0.383 4.343 3.960 0.000 0.000 0.310 28 G C -0.673 173.905 174.900 -0.538 0.000 1.279 28 G CA -0.469 43.934 45.100 -1.161 0.000 0.974 28 G HN 0.523 nan 8.290 nan 0.000 0.484 29 E N 0.255 120.289 120.200 -0.276 0.000 2.492 29 E HA 0.338 4.688 4.350 0.000 0.000 0.266 29 E C 0.927 177.292 176.600 -0.393 0.000 1.047 29 E CA 0.569 56.785 56.400 -0.308 0.000 0.968 29 E CB 0.427 29.922 29.700 -0.341 0.000 0.960 29 E HN 0.590 nan 8.360 nan 0.000 0.452 30 G N 2.337 110.936 108.800 -0.336 0.000 2.370 30 G HA2 0.375 4.335 3.960 0.000 0.000 0.272 30 G HA3 0.375 4.335 3.960 0.000 0.000 0.272 30 G C -1.198 173.507 174.900 -0.324 0.000 1.208 30 G CA -0.365 44.607 45.100 -0.214 0.000 0.856 30 G HN 0.382 nan 8.290 nan 0.000 0.500 31 Y N 0.097 120.427 120.300 0.049 0.000 2.568 31 Y HA 0.378 4.928 4.550 0.000 0.000 0.327 31 Y C 2.065 178.012 175.900 0.079 0.000 1.163 31 Y CA -0.248 57.895 58.100 0.073 0.000 1.219 31 Y CB 1.478 39.998 38.460 0.101 0.000 1.308 31 Y HN 0.638 nan 8.280 nan 0.000 0.503 32 T N -2.495 112.195 114.554 0.225 0.000 2.668 32 T HA -0.022 4.329 4.350 0.000 0.000 0.262 32 T C 0.650 175.465 174.700 0.192 0.000 1.045 32 T CA 1.073 63.264 62.100 0.151 0.000 1.152 32 T CB -0.593 68.340 68.868 0.107 0.000 0.864 32 T HN 0.534 nan 8.240 nan 0.000 0.419 33 S N -0.087 115.726 115.700 0.187 0.000 2.648 33 S HA 0.519 4.989 4.470 0.000 0.000 0.305 33 S C 0.688 175.322 174.600 0.057 0.000 1.094 33 S CA -1.043 57.249 58.200 0.153 0.000 0.983 33 S CB 2.458 65.691 63.200 0.055 0.000 1.101 33 S HN 0.327 nan 8.310 nan 0.000 0.514 34 K N -0.094 120.149 120.400 -0.262 0.000 2.209 34 K HA -0.163 4.157 4.320 0.000 0.000 0.204 34 K C 2.028 178.430 176.600 -0.329 0.000 1.048 34 K CA 1.345 57.204 56.287 -0.713 0.000 0.940 34 K CB -0.223 31.553 32.500 -1.207 0.000 0.729 34 K HN 0.648 nan 8.250 nan 0.000 0.451 35 Q N 1.263 120.943 119.800 -0.200 0.000 2.050 35 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 35 Q C 1.538 177.459 176.000 -0.132 0.000 0.980 35 Q CA 1.938 57.654 55.803 -0.145 0.000 0.840 35 Q CB -0.143 28.534 28.738 -0.102 0.000 0.898 35 Q HN 0.348 nan 8.270 nan 0.000 0.424 36 N N -0.445 118.196 118.700 -0.098 0.000 2.223 36 N HA -0.153 4.587 4.740 0.000 0.000 0.185 36 N C 1.830 177.080 175.510 -0.435 0.000 1.016 36 N CA 1.225 54.204 53.050 -0.118 0.000 0.863 36 N CB -0.748 37.781 38.487 0.071 0.000 0.983 36 N HN 0.367 nan 8.380 nan 0.000 0.429 37 C N 1.171 120.201 119.300 -0.449 0.000 2.446 37 C HA -0.027 4.433 4.460 0.000 0.000 0.277 37 C C 2.740 177.497 174.990 -0.389 0.000 1.275 37 C CA 0.704 59.378 59.018 -0.574 0.000 1.727 37 C CB -0.943 26.725 27.740 -0.120 0.000 2.010 37 C HN 0.459 nan 8.230 nan 0.000 0.486 38 Q N -0.997 118.642 119.800 -0.268 0.000 2.167 38 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 38 Q C 1.996 177.855 176.000 -0.235 0.000 0.970 38 Q CA 1.948 57.609 55.803 -0.237 0.000 0.855 38 Q CB -0.303 28.332 28.738 -0.172 0.000 0.911 38 Q HN 0.896 nan 8.270 nan 0.000 0.438 39 H N -0.316 118.580 119.070 -0.291 0.000 2.389 39 H HA 0.013 4.569 4.556 0.000 0.000 0.299 39 H C 1.674 176.836 175.328 -0.276 0.000 1.081 39 H CA 1.750 57.654 56.048 -0.240 0.000 1.345 39 H CB -0.137 29.518 29.762 -0.179 0.000 1.393 39 H HN 0.345 nan 8.280 nan 0.000 0.520 40 A N -0.084 122.502 122.820 -0.389 0.000 1.902 40 A HA -0.124 4.196 4.320 0.000 0.000 0.217 40 A C 2.681 179.931 177.584 -0.557 0.000 1.181 40 A CA 1.755 53.553 52.037 -0.398 0.000 0.623 40 A CB -0.973 17.851 19.000 -0.293 0.000 0.818 40 A HN 0.319 nan 8.150 nan 0.000 0.443 41 V N 0.728 120.204 119.914 -0.730 0.000 2.343 41 V HA -0.251 3.869 4.120 0.000 0.000 0.247 41 V C 2.123 177.770 176.094 -0.746 0.000 1.051 41 V CA 2.259 63.960 62.300 -0.997 0.000 1.036 41 V CB -0.793 30.416 31.823 -1.023 0.000 0.654 41 V HN 0.513 nan 8.190 nan 0.000 0.451 42 D N -0.028 120.062 120.400 -0.517 0.000 2.144 42 D HA -0.109 4.532 4.640 0.000 0.000 0.199 42 D C 2.155 178.255 176.300 -0.334 0.000 0.984 42 D CA 1.147 54.925 54.000 -0.369 0.000 0.834 42 D CB -0.064 40.580 40.800 -0.260 0.000 0.955 42 D HN 0.356 nan 8.370 nan 0.000 0.465 43 L N 0.298 121.285 121.223 -0.393 0.000 2.056 43 L HA -0.110 4.230 4.340 0.000 0.000 0.207 43 L C 2.600 179.338 176.870 -0.220 0.000 1.078 43 L CA 0.482 55.144 54.840 -0.298 0.000 0.749 43 L CB -0.253 41.609 42.059 -0.327 0.000 0.901 43 L HN 0.012 nan 8.230 nan 0.000 0.433 44 L N 0.270 121.328 121.223 -0.275 0.000 2.017 44 L HA -0.232 4.108 4.340 0.000 0.000 0.208 44 L C 2.655 179.458 176.870 -0.112 0.000 1.073 44 L CA 1.588 56.318 54.840 -0.183 0.000 0.745 44 L CB -0.455 41.443 42.059 -0.269 0.000 0.894 44 L HN 0.357 nan 8.230 nan 0.000 0.432 45 K N -0.582 119.714 120.400 -0.174 0.000 2.439 45 K HA -0.052 4.268 4.320 0.000 0.000 0.197 45 K C 1.800 178.368 176.600 -0.054 0.000 1.041 45 K CA 1.281 57.533 56.287 -0.058 0.000 0.970 45 K CB -0.222 32.235 32.500 -0.072 0.000 0.773 45 K HN 0.294 nan 8.250 nan 0.000 0.479 46 S N 0.140 115.787 115.700 -0.088 0.000 2.558 46 S HA 0.011 4.481 4.470 0.000 0.000 0.217 46 S C 0.497 175.073 174.600 -0.041 0.000 0.975 46 S CA -0.360 57.801 58.200 -0.063 0.000 0.912 46 S CB -0.213 62.938 63.200 -0.082 0.000 0.776 46 S HN 0.147 nan 8.310 nan 0.000 0.526 47 T N 2.768 117.301 114.554 -0.035 0.000 2.884 47 T HA 0.373 4.723 4.350 0.000 0.000 0.298 47 T C 0.137 174.835 174.700 -0.003 0.000 0.998 47 T CA 0.094 62.185 62.100 -0.016 0.000 1.124 47 T CB 1.313 70.177 68.868 -0.007 0.000 0.931 47 T HN 0.393 nan 8.240 nan 0.000 0.531 48 T N 0.941 115.494 114.554 -0.001 0.000 2.910 48 T HA 0.560 4.910 4.350 0.000 0.000 0.279 48 T C 1.561 176.266 174.700 0.008 0.000 0.989 48 T CA -0.191 61.911 62.100 0.003 0.000 0.968 48 T CB 0.653 69.522 68.868 0.001 0.000 1.135 48 T HN 0.545 nan 8.240 nan 0.000 0.562 49 A N 0.773 123.598 122.820 0.008 0.000 2.015 49 A HA 0.260 4.580 4.320 0.000 0.000 0.219 49 A C 2.378 179.967 177.584 0.008 0.000 1.163 49 A CA 1.696 53.739 52.037 0.009 0.000 0.646 49 A CB -1.121 17.884 19.000 0.009 0.000 0.806 49 A HN 0.990 nan 8.150 nan 0.000 0.448 50 A N -0.653 122.170 122.820 0.006 0.000 2.168 50 A HA 0.165 4.485 4.320 0.000 0.000 0.215 50 A C 1.217 178.804 177.584 0.006 0.000 1.152 50 A CA 0.941 52.981 52.037 0.005 0.000 0.716 50 A CB -0.908 18.094 19.000 0.004 0.000 0.794 50 A HN 0.323 nan 8.150 nan 0.000 0.465 51 T N 3.718 118.276 114.554 0.006 0.000 2.871 51 T HA 0.295 4.645 4.350 0.000 0.000 0.296 51 T C -1.881 172.825 174.700 0.010 0.000 0.998 51 T CA -0.461 61.643 62.100 0.007 0.000 1.162 51 T CB 0.382 69.254 68.868 0.007 0.000 0.947 51 T HN 0.386 nan 8.240 nan 0.000 0.536 52 P HA 0.297 nan 4.420 nan 0.000 0.272 52 P C -1.089 176.219 177.300 0.014 0.000 1.240 52 P CA -0.429 62.677 63.100 0.010 0.000 0.791 52 P CB 0.648 32.353 31.700 0.008 0.000 0.978 53 V N 2.329 122.252 119.914 0.014 0.000 2.462 53 V HA 0.198 4.318 4.120 0.000 0.000 0.288 53 V C 0.159 176.262 176.094 0.016 0.000 1.020 53 V CA -0.721 61.589 62.300 0.017 0.000 0.857 53 V CB 1.411 33.245 31.823 0.020 0.000 1.013 53 V HN 0.485 nan 8.190 nan 0.000 0.431 54 K N 3.883 124.292 120.400 0.016 0.000 2.098 54 K HA 0.600 4.920 4.320 0.000 0.000 0.261 54 K C -0.097 176.513 176.600 0.016 0.000 0.987 54 K CA -0.441 55.854 56.287 0.014 0.000 0.916 54 K CB 2.157 34.665 32.500 0.012 0.000 1.039 54 K HN 0.918 nan 8.250 nan 0.000 0.455 55 E N -0.270 119.939 120.200 0.015 0.000 2.241 55 E HA 0.332 4.682 4.350 0.000 0.000 0.263 55 E C -0.330 176.280 176.600 0.017 0.000 0.882 55 E CA -1.058 55.353 56.400 0.017 0.000 0.769 55 E CB 1.543 31.253 29.700 0.017 0.000 1.185 55 E HN 0.281 nan 8.360 nan 0.000 0.415 56 V N 2.033 121.958 119.914 0.018 0.000 2.785 56 V HA 0.805 4.925 4.120 0.000 0.000 0.300 56 V C -0.400 175.708 176.094 0.024 0.000 1.062 56 V CA -0.369 61.943 62.300 0.019 0.000 1.029 56 V CB 0.482 32.316 31.823 0.018 0.000 1.024 56 V HN 0.783 nan 8.190 nan 0.000 0.477 57 L N 0.406 121.646 121.223 0.029 0.000 2.869 57 L HA 0.673 5.013 4.340 0.000 0.000 0.265 57 L C -0.549 176.352 176.870 0.051 0.000 1.011 57 L CA -1.021 53.841 54.840 0.037 0.000 0.913 57 L CB 1.519 43.599 42.059 0.037 0.000 1.490 57 L HN 0.667 nan 8.230 nan 0.000 0.410 58 E N 0.327 120.563 120.200 0.061 0.000 2.390 58 E HA 0.087 4.437 4.350 0.000 0.000 0.261 58 E C 0.074 176.751 176.600 0.129 0.000 1.076 58 E CA -0.063 56.387 56.400 0.084 0.000 0.905 58 E CB 1.125 30.870 29.700 0.075 0.000 0.984 58 E HN 0.734 nan 8.360 nan 0.000 0.427 59 H N 2.371 121.453 119.070 0.019 0.000 2.419 59 H HA -0.189 4.367 4.556 0.000 0.000 0.297 59 H C 1.357 176.720 175.328 0.057 0.000 1.044 59 H CA 2.143 58.199 56.048 0.013 0.000 1.178 59 H CB 0.259 30.010 29.762 -0.018 0.000 1.407 59 H HN 0.709 nan 8.280 nan 0.000 0.574 60 H N -1.508 117.314 119.070 -0.414 0.000 2.162 60 H HA 0.164 4.720 4.556 0.000 0.000 0.228 60 H C 0.537 175.810 175.328 -0.091 0.000 0.941 60 H CA -0.035 55.773 56.048 -0.401 0.000 1.213 60 H CB 0.671 29.975 29.762 -0.764 0.000 1.318 60 H HN 0.390 nan 8.280 nan 0.000 0.496 61 H N 0.000 118.974 119.070 -0.160 0.000 2.539 61 H HA 0.000 4.556 4.556 0.000 0.000 0.296 61 H CA 0.000 55.944 56.048 -0.174 0.000 1.023 61 H CB 0.000 29.641 29.762 -0.201 0.000 1.292 61 H HN 0.000 nan 8.280 nan 0.000 0.496