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 2fpd_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSEQTHRAIF RFVPRHEDEL ELEVDDPLLV ELQAEDYWYE AYNXRTGARG DATA SEQUENCE VFPAYYAIEV TK 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 0 S N -1.055 114.649 115.700 0.006 0.000 2.998 0 S HA 0.373 4.843 4.470 0.000 0.000 0.256 0 S C -0.104 174.517 174.600 0.035 0.000 0.970 0 S CA -0.248 57.956 58.200 0.007 0.000 1.238 0 S CB 0.408 63.604 63.200 -0.008 0.000 1.170 0 S HN 0.588 nan 8.310 nan 0.000 0.663 1 E N 1.596 121.821 120.200 0.041 0.000 2.244 1 E HA 0.320 4.670 4.350 0.000 0.000 0.266 1 E C -0.854 175.784 176.600 0.065 0.000 0.914 1 E CA -0.864 55.565 56.400 0.047 0.000 0.794 1 E CB 1.374 31.091 29.700 0.029 0.000 1.210 1 E HN 0.374 nan 8.360 nan 0.000 0.414 2 Q N 1.218 121.060 119.800 0.069 0.000 2.283 2 Q HA -0.067 4.273 4.340 0.000 0.000 0.301 2 Q C 0.449 176.493 176.000 0.073 0.000 1.063 2 Q CA 0.902 56.755 55.803 0.084 0.000 0.952 2 Q CB 0.551 29.328 28.738 0.064 0.000 1.166 2 Q HN 0.791 nan 8.270 nan 0.000 0.381 3 T N 0.152 114.783 114.554 0.127 0.000 3.018 3 T HA 0.163 4.513 4.350 0.000 0.000 0.246 3 T C -0.082 174.614 174.700 -0.006 0.000 1.026 3 T CA 0.194 62.358 62.100 0.108 0.000 1.081 3 T CB 0.169 69.192 68.868 0.258 0.000 0.970 3 T HN 0.692 nan 8.240 nan 0.000 0.475 4 H N 0.179 119.293 119.070 0.074 0.000 2.946 4 H HA 0.772 5.328 4.556 0.001 0.000 0.365 4 H C -0.861 174.504 175.328 0.062 0.000 1.197 4 H CA -0.994 55.109 56.048 0.093 0.000 1.131 4 H CB 1.681 31.553 29.762 0.184 0.000 1.849 4 H HN 0.220 nan 8.280 nan 0.000 0.555 5 R N 1.170 121.763 120.500 0.155 0.000 2.534 5 R HA 0.780 5.121 4.340 0.000 0.000 0.301 5 R C -1.133 175.177 176.300 0.016 0.000 0.961 5 R CA -0.943 55.190 56.100 0.054 0.000 0.871 5 R CB 1.179 31.481 30.300 0.005 0.000 1.170 5 R HN 0.759 nan 8.270 nan 0.000 0.446 6 A N 4.945 127.742 122.820 -0.038 0.000 2.401 6 A HA 0.274 4.594 4.320 0.000 0.000 0.259 6 A C 0.948 178.446 177.584 -0.144 0.000 1.103 6 A CA -0.542 51.436 52.037 -0.098 0.000 0.789 6 A CB -0.075 18.859 19.000 -0.110 0.000 1.035 6 A HN 0.934 nan 8.150 nan 0.000 0.491 7 I N -1.890 118.506 120.570 -0.291 0.000 4.139 7 I HA 0.487 4.657 4.170 0.000 0.000 0.335 7 I C -0.939 174.817 176.117 -0.602 0.000 1.327 7 I CA -0.193 60.812 61.300 -0.492 0.000 1.112 7 I CB 0.223 37.790 38.000 -0.722 0.000 1.058 7 I HN 0.292 nan 8.210 nan 0.000 0.396 8 F N 1.303 121.177 119.950 -0.128 0.000 2.588 8 F HA 0.565 5.093 4.527 0.000 0.000 0.310 8 F C 0.208 176.057 175.800 0.081 0.000 1.082 8 F CA -1.188 56.729 58.000 -0.139 0.000 0.929 8 F CB 1.220 39.900 39.000 -0.533 0.000 1.254 8 F HN -0.161 nan 8.300 nan 0.000 0.455 9 R N 1.554 122.254 120.500 0.332 0.000 2.438 9 R HA 0.475 4.815 4.340 0.000 0.000 0.287 9 R C -1.780 174.814 176.300 0.490 0.000 1.077 9 R CA -0.044 56.235 56.100 0.298 0.000 1.034 9 R CB 0.433 30.839 30.300 0.176 0.000 0.993 9 R HN 0.558 nan 8.270 nan 0.000 0.459 10 F N 5.271 125.339 119.950 0.196 0.000 2.553 10 F HA 0.340 4.868 4.527 0.001 0.000 0.335 10 F C -1.456 174.370 175.800 0.043 0.000 1.148 10 F CA -0.870 57.197 58.000 0.111 0.000 0.963 10 F CB 1.512 40.496 39.000 -0.026 0.000 1.217 10 F HN 0.182 nan 8.300 nan 0.000 0.441 11 V N 7.980 127.666 119.914 -0.380 0.000 2.333 11 V HA 0.357 4.477 4.120 0.000 0.000 0.274 11 V C -2.001 173.720 176.094 -0.620 0.000 1.028 11 V CA -1.794 60.288 62.300 -0.365 0.000 0.851 11 V CB 0.845 32.561 31.823 -0.179 0.000 1.000 11 V HN 0.623 nan 8.190 nan 0.000 0.456 12 P HA 0.172 nan 4.420 nan 0.000 0.265 12 P C 0.448 177.563 177.300 -0.308 0.000 1.187 12 P CA 0.169 63.014 63.100 -0.425 0.000 0.766 12 P CB 0.673 32.274 31.700 -0.165 0.000 0.820 13 R N 0.559 120.866 120.500 -0.322 0.000 2.469 13 R HA 0.129 4.469 4.340 0.000 0.000 0.250 13 R C -0.084 175.874 176.300 -0.570 0.000 0.909 13 R CA -0.008 55.825 56.100 -0.446 0.000 1.050 13 R CB 0.342 30.308 30.300 -0.556 0.000 1.256 13 R HN 0.680 nan 8.270 nan 0.000 0.550 14 H N -0.607 118.463 119.070 0.001 0.000 2.622 14 H HA 0.223 4.779 4.556 0.000 0.000 0.363 14 H C 0.270 175.606 175.328 0.013 0.000 1.151 14 H CA -0.676 55.380 56.048 0.014 0.000 1.184 14 H CB 1.725 31.506 29.762 0.031 0.000 1.643 14 H HN -0.109 nan 8.280 nan 0.000 0.531 15 E N 1.000 121.268 120.200 0.113 0.000 2.160 15 E HA -0.186 4.164 4.350 0.000 0.000 0.195 15 E C 0.663 177.308 176.600 0.073 0.000 0.991 15 E CA 1.450 57.890 56.400 0.066 0.000 0.810 15 E CB 0.103 29.828 29.700 0.042 0.000 0.742 15 E HN 0.684 nan 8.360 nan 0.000 0.466 16 D N 0.785 121.233 120.400 0.080 0.000 2.340 16 D HA -0.037 4.603 4.640 0.000 0.000 0.220 16 D C 0.145 176.524 176.300 0.132 0.000 1.039 16 D CA 0.175 54.215 54.000 0.066 0.000 0.866 16 D CB -0.194 40.604 40.800 -0.002 0.000 0.913 16 D HN 0.135 nan 8.370 nan 0.000 0.523 17 E N 0.019 120.339 120.200 0.199 0.000 2.349 17 E HA 0.339 4.689 4.350 0.000 0.000 0.265 17 E C -0.699 176.075 176.600 0.290 0.000 1.064 17 E CA -0.945 55.658 56.400 0.339 0.000 0.886 17 E CB 1.669 31.635 29.700 0.443 0.000 1.036 17 E HN 0.029 nan 8.360 nan 0.000 0.413 18 L N 2.321 123.792 121.223 0.413 0.000 2.264 18 L HA 0.184 4.524 4.340 0.000 0.000 0.289 18 L C -0.223 176.825 176.870 0.298 0.000 1.044 18 L CA -0.120 54.906 54.840 0.310 0.000 0.807 18 L CB 1.113 43.391 42.059 0.365 0.000 1.192 18 L HN 0.488 nan 8.230 nan 0.000 0.425 19 E N 4.642 124.924 120.200 0.138 0.000 2.360 19 E HA 0.419 4.769 4.350 0.000 0.000 0.269 19 E C -1.439 175.212 176.600 0.085 0.000 1.022 19 E CA -0.132 56.317 56.400 0.082 0.000 0.887 19 E CB 0.594 30.299 29.700 0.008 0.000 0.990 19 E HN 0.660 nan 8.360 nan 0.000 0.426 20 L N 3.401 124.697 121.223 0.122 0.000 2.388 20 L HA 0.525 4.865 4.340 0.000 0.000 0.264 20 L C -0.343 176.577 176.870 0.082 0.000 0.998 20 L CA -0.849 54.028 54.840 0.062 0.000 0.817 20 L CB 2.150 44.221 42.059 0.020 0.000 1.338 20 L HN 0.598 nan 8.230 nan 0.000 0.414 21 E N 0.662 120.884 120.200 0.036 0.000 2.256 21 E HA 0.419 4.769 4.350 0.000 0.000 0.267 21 E C -1.093 175.520 176.600 0.022 0.000 0.892 21 E CA -0.931 55.493 56.400 0.040 0.000 0.775 21 E CB 2.995 32.706 29.700 0.019 0.000 1.207 21 E HN 0.225 nan 8.360 nan 0.000 0.420 22 V N 3.701 123.633 119.914 0.029 0.000 2.720 22 V HA -0.142 3.978 4.120 0.000 0.000 0.307 22 V C 0.447 176.529 176.094 -0.019 0.000 1.071 22 V CA 1.114 63.412 62.300 -0.004 0.000 1.199 22 V CB 0.071 31.894 31.823 0.001 0.000 0.900 22 V HN 0.921 nan 8.190 nan 0.000 0.494 23 D N 0.904 121.281 120.400 -0.038 0.000 2.911 23 D HA -0.138 4.502 4.640 0.000 0.000 0.199 23 D C 0.211 176.498 176.300 -0.021 0.000 1.041 23 D CA 1.044 55.026 54.000 -0.030 0.000 1.013 23 D CB -0.796 39.992 40.800 -0.020 0.000 1.093 23 D HN 0.772 nan 8.370 nan 0.000 0.431 24 D N 1.519 121.903 120.400 -0.026 0.000 2.493 24 D HA 0.121 4.761 4.640 0.000 0.000 0.240 24 D C -2.023 174.268 176.300 -0.014 0.000 1.142 24 D CA -0.463 53.521 54.000 -0.027 0.000 0.872 24 D CB 0.618 41.390 40.800 -0.046 0.000 1.173 24 D HN 0.123 nan 8.370 nan 0.000 0.467 25 P HA 0.176 nan 4.420 nan 0.000 0.287 25 P C -0.728 176.599 177.300 0.045 0.000 1.307 25 P CA -0.222 62.896 63.100 0.030 0.000 0.777 25 P CB 0.629 32.348 31.700 0.032 0.000 0.883 26 L N 3.903 125.183 121.223 0.095 0.000 2.342 26 L HA 0.539 4.879 4.340 0.000 0.000 0.271 26 L C 0.393 177.383 176.870 0.201 0.000 1.008 26 L CA -1.038 53.885 54.840 0.138 0.000 0.818 26 L CB 2.372 44.527 42.059 0.160 0.000 1.296 26 L HN 0.256 nan 8.230 nan 0.000 0.427 27 L N 3.393 124.750 121.223 0.225 0.000 2.335 27 L HA 0.413 4.753 4.340 0.000 0.000 0.268 27 L C -0.753 176.222 176.870 0.176 0.000 1.037 27 L CA -0.596 54.373 54.840 0.214 0.000 0.895 27 L CB 1.287 43.500 42.059 0.257 0.000 1.266 27 L HN 0.340 nan 8.230 nan 0.000 0.439 28 V N 4.884 124.868 119.914 0.117 0.000 2.439 28 V HA 0.073 4.193 4.120 0.000 0.000 0.271 28 V C 0.897 176.959 176.094 -0.053 0.000 1.040 28 V CA 0.195 62.468 62.300 -0.045 0.000 1.002 28 V CB 1.060 32.631 31.823 -0.420 0.000 1.000 28 V HN 0.782 nan 8.190 nan 0.000 0.477 29 E N 4.073 124.251 120.200 -0.036 0.000 2.460 29 E HA 0.243 4.593 4.350 0.000 0.000 0.200 29 E C -0.262 176.294 176.600 -0.073 0.000 1.011 29 E CA 0.006 56.386 56.400 -0.034 0.000 0.912 29 E CB 0.898 30.602 29.700 0.007 0.000 0.953 29 E HN 0.431 nan 8.360 nan 0.000 0.494 30 L N 0.983 122.133 121.223 -0.122 0.000 2.588 30 L HA 0.219 4.559 4.340 0.000 0.000 0.263 30 L C -1.832 174.917 176.870 -0.201 0.000 0.935 30 L CA -0.278 54.486 54.840 -0.126 0.000 0.891 30 L CB 2.072 44.090 42.059 -0.068 0.000 1.318 30 L HN -0.231 nan 8.230 nan 0.000 0.409 31 Q N 4.232 123.905 119.800 -0.213 0.000 2.509 31 Q HA 0.713 5.054 4.340 0.000 0.000 0.236 31 Q C -0.042 175.939 176.000 -0.032 0.000 1.073 31 Q CA -0.515 55.172 55.803 -0.193 0.000 0.867 31 Q CB 1.536 30.098 28.738 -0.294 0.000 1.181 31 Q HN 0.822 nan 8.270 nan 0.000 0.526 32 A N 1.872 124.705 122.820 0.021 0.000 2.386 32 A HA 0.043 4.363 4.320 0.000 0.000 0.246 32 A C 0.916 178.440 177.584 -0.099 0.000 1.089 32 A CA -0.206 51.816 52.037 -0.025 0.000 0.790 32 A CB 0.415 19.415 19.000 0.001 0.000 1.042 32 A HN 0.646 nan 8.150 nan 0.000 0.497 33 E N 0.427 120.539 120.200 -0.146 0.000 2.427 33 E HA -0.103 4.247 4.350 0.000 0.000 0.196 33 E C 0.311 176.636 176.600 -0.459 0.000 1.028 33 E CA 1.034 57.273 56.400 -0.268 0.000 0.864 33 E CB -0.067 29.536 29.700 -0.161 0.000 0.813 33 E HN 0.790 nan 8.360 nan 0.000 0.514 34 D N -1.146 119.106 120.400 -0.246 0.000 2.358 34 D HA -0.108 4.532 4.640 0.000 0.000 0.224 34 D C -0.397 175.949 176.300 0.077 0.000 1.123 34 D CA -0.717 53.223 54.000 -0.100 0.000 0.833 34 D CB -0.588 40.262 40.800 0.082 0.000 0.946 34 D HN -0.030 nan 8.370 nan 0.000 0.505 35 Y N -2.267 118.100 120.300 0.112 0.000 3.790 35 Y HA -0.177 4.373 4.550 -0.000 0.000 0.226 35 Y C -0.704 175.083 175.900 -0.188 0.000 1.257 35 Y CA -0.130 57.944 58.100 -0.044 0.000 1.765 35 Y CB -2.734 35.701 38.460 -0.042 0.000 1.552 35 Y HN 0.167 nan 8.280 nan 0.000 0.650 36 W N -0.601 120.625 121.300 -0.123 0.000 2.761 36 W HA 0.696 5.356 4.660 0.000 0.000 0.340 36 W C -0.466 175.952 176.519 -0.168 0.000 1.072 36 W CA -0.948 56.262 57.345 -0.225 0.000 1.215 36 W CB 0.940 30.310 29.460 -0.150 0.000 1.420 36 W HN -0.193 nan 8.180 nan 0.000 0.519 37 Y N 1.320 121.366 120.300 -0.422 0.000 2.446 37 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 37 Y C 0.002 175.638 175.900 -0.439 0.000 1.055 37 Y CA -2.333 55.441 58.100 -0.544 0.000 1.101 37 Y CB 1.745 39.655 38.460 -0.916 0.000 1.221 37 Y HN 0.349 nan 8.280 nan 0.000 0.460 38 E N 1.768 121.928 120.200 -0.067 0.000 2.151 38 E HA 0.741 5.091 4.350 0.000 0.000 0.275 38 E C -1.439 175.197 176.600 0.060 0.000 0.936 38 E CA -0.472 55.936 56.400 0.013 0.000 0.777 38 E CB 1.156 30.862 29.700 0.010 0.000 1.108 38 E HN 0.774 nan 8.360 nan 0.000 0.401 39 A N 3.818 126.753 122.820 0.191 0.000 2.602 39 A HA 0.434 4.754 4.320 0.000 0.000 0.290 39 A C -2.137 175.613 177.584 0.275 0.000 1.114 39 A CA -0.694 51.491 52.037 0.246 0.000 0.683 39 A CB 1.034 20.263 19.000 0.382 0.000 1.281 39 A HN 0.663 nan 8.150 nan 0.000 0.416 40 Y N 2.120 122.495 120.300 0.126 0.000 2.331 40 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 40 Y C 0.208 176.169 175.900 0.101 0.000 0.992 40 Y CA -0.770 57.389 58.100 0.099 0.000 1.121 40 Y CB 1.030 39.531 38.460 0.068 0.000 1.184 40 Y HN 0.820 nan 8.280 nan 0.000 0.469 44 T N -2.222 112.259 114.554 -0.122 0.000 3.054 44 T HA 0.245 4.595 4.350 0.000 0.000 0.259 44 T C 1.423 176.056 174.700 -0.113 0.000 1.092 44 T CA 1.205 63.248 62.100 -0.095 0.000 1.121 44 T CB 0.679 69.499 68.868 -0.080 0.000 0.912 44 T HN 0.661 nan 8.240 nan 0.000 0.489 45 G N 1.289 109.933 108.800 -0.260 0.000 2.162 45 G HA2 -0.028 3.932 3.960 0.000 0.000 0.260 45 G HA3 -0.028 3.932 3.960 0.000 0.000 0.260 45 G C 0.240 175.085 174.900 -0.092 0.000 0.976 45 G CA 0.056 45.047 45.100 -0.182 0.000 0.655 45 G HN 1.198 nan 8.290 nan 0.000 0.533 46 A N -0.414 122.304 122.820 -0.170 0.000 2.282 46 A HA 0.905 5.225 4.320 0.000 0.000 0.319 46 A C 0.500 178.098 177.584 0.024 0.000 1.121 46 A CA -0.397 51.631 52.037 -0.016 0.000 0.836 46 A CB 0.853 19.852 19.000 -0.001 0.000 1.146 46 A HN 0.422 nan 8.150 nan 0.000 0.494 47 R N -0.449 120.129 120.500 0.130 0.000 2.711 47 R HA 0.697 5.037 4.340 0.000 0.000 0.284 47 R C -0.049 176.343 176.300 0.152 0.000 0.968 47 R CA 0.036 56.242 56.100 0.178 0.000 0.924 47 R CB 2.367 32.788 30.300 0.202 0.000 1.162 47 R HN 1.182 nan 8.270 nan 0.000 0.465 48 G N 0.270 109.181 108.800 0.185 0.000 2.321 48 G HA2 0.332 4.292 3.960 0.000 0.000 0.296 48 G HA3 0.332 4.292 3.960 0.000 0.000 0.296 48 G C -1.464 173.588 174.900 0.254 0.000 1.287 48 G CA -0.443 44.775 45.100 0.196 0.000 0.846 48 G HN 0.489 nan 8.290 nan 0.000 0.508 49 V N -1.628 118.452 119.914 0.276 0.000 2.881 49 V HA 1.006 5.127 4.120 0.000 0.000 0.316 49 V C -0.426 176.000 176.094 0.552 0.000 1.070 49 V CA -0.939 61.538 62.300 0.295 0.000 0.976 49 V CB 1.132 33.059 31.823 0.174 0.000 1.038 49 V HN 1.837 nan 8.190 nan 0.000 0.446 50 F N -0.315 119.856 119.950 0.368 0.000 2.693 50 F HA 0.903 5.430 4.527 -0.000 0.000 0.309 50 F C -3.321 172.184 175.800 -0.491 0.000 1.129 50 F CA -2.829 55.117 58.000 -0.090 0.000 0.948 50 F CB 0.976 39.801 39.000 -0.291 0.000 1.315 50 F HN 0.329 nan 8.300 nan 0.000 0.447 51 P HA 0.187 nan 4.420 nan 0.000 0.262 51 P C 0.429 177.420 177.300 -0.516 0.000 1.199 51 P CA 0.650 63.135 63.100 -1.024 0.000 0.763 51 P CB 1.114 32.269 31.700 -0.908 0.000 0.790 52 A N 3.651 126.010 122.820 -0.769 0.000 1.971 52 A HA -0.263 4.057 4.320 0.000 0.000 0.222 52 A C 1.326 178.496 177.584 -0.690 0.000 1.182 52 A CA 1.844 53.156 52.037 -1.209 0.000 0.649 52 A CB -1.795 16.347 19.000 -1.430 0.000 0.818 52 A HN 0.583 nan 8.150 nan 0.000 0.458 53 Y N -2.613 117.589 120.300 -0.163 0.000 2.578 53 Y HA -0.015 4.534 4.550 -0.000 0.000 0.297 53 Y C 1.501 177.484 175.900 0.139 0.000 1.176 53 Y CA 0.408 58.511 58.100 0.006 0.000 1.315 53 Y CB -0.444 38.021 38.460 0.008 0.000 1.031 53 Y HN 0.426 nan 8.280 nan 0.000 0.524 54 Y N -0.265 120.118 120.300 0.139 0.000 2.546 54 Y HA 0.352 4.902 4.550 0.000 0.000 0.287 54 Y C 1.017 176.908 175.900 -0.015 0.000 1.158 54 Y CA -0.233 57.954 58.100 0.144 0.000 1.307 54 Y CB -0.011 38.462 38.460 0.021 0.000 1.036 54 Y HN -0.034 nan 8.280 nan 0.000 0.532 55 A N 0.350 123.292 122.820 0.203 0.000 2.475 55 A HA 0.727 5.047 4.320 0.000 0.000 0.301 55 A C -0.896 176.843 177.584 0.257 0.000 1.059 55 A CA -0.745 51.408 52.037 0.193 0.000 0.710 55 A CB 1.067 20.276 19.000 0.348 0.000 1.288 55 A HN 0.191 nan 8.150 nan 0.000 0.408 56 I N -1.419 119.272 120.570 0.202 0.000 2.740 56 I HA 0.616 4.786 4.170 0.000 0.000 0.303 56 I C -0.159 176.012 176.117 0.090 0.000 1.044 56 I CA -0.734 60.669 61.300 0.172 0.000 1.064 56 I CB 1.849 39.873 38.000 0.041 0.000 1.249 56 I HN 0.657 nan 8.210 nan 0.000 0.433 57 E N 3.269 123.423 120.200 -0.077 0.000 2.398 57 E HA 0.201 4.551 4.350 0.000 0.000 0.263 57 E C -0.154 176.333 176.600 -0.189 0.000 1.046 57 E CA -0.477 55.676 56.400 -0.412 0.000 0.908 57 E CB 1.495 31.003 29.700 -0.320 0.000 0.963 57 E HN 0.568 nan 8.360 nan 0.000 0.431 58 V N 0.623 120.425 119.914 -0.186 0.000 2.963 58 V HA 0.084 4.205 4.120 0.000 0.000 0.306 58 V C 0.315 176.367 176.094 -0.070 0.000 1.077 58 V CA -0.500 61.748 62.300 -0.087 0.000 1.124 58 V CB 0.974 32.762 31.823 -0.058 0.000 0.987 58 V HN 0.532 nan 8.190 nan 0.000 0.487 59 T N 5.795 120.322 114.554 -0.044 0.000 2.739 59 T HA 0.262 4.612 4.350 0.000 0.000 0.298 59 T C 0.451 175.135 174.700 -0.027 0.000 0.929 59 T CA -0.584 61.496 62.100 -0.033 0.000 1.014 59 T CB 0.017 68.871 68.868 -0.024 0.000 0.914 59 T HN 0.967 nan 8.240 nan 0.000 0.509 60 K N 0.000 120.384 120.400 -0.027 0.000 0.000 60 K HA 0.000 4.320 4.320 0.000 0.000 0.000 60 K CA 0.000 56.275 56.287 -0.020 0.000 0.000 60 K CB 0.000 32.488 32.500 -0.020 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000