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 1ev1_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSTQKTG AHETXXXXXX XSIIHYTNIN YYKDAASNSA NRQDFTQDPG DATA SEQUENCE KFTEPMKDVM IKTLPALN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.866 174.900 -0.057 0.000 0.946 2 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 3 A N 0.400 123.186 122.820 -0.057 0.000 2.425 3 A HA 0.657 4.977 4.320 -0.000 0.000 0.249 3 A C 0.310 177.839 177.584 -0.093 0.000 1.084 3 A CA 0.174 52.169 52.037 -0.072 0.000 0.781 3 A CB 0.347 19.313 19.000 -0.057 0.000 1.019 3 A HN 0.389 nan 8.150 nan 0.000 0.490 4 Q N 0.933 120.664 119.800 -0.115 0.000 2.307 4 Q HA 0.512 4.852 4.340 -0.000 0.000 0.262 4 Q C -1.109 174.766 176.000 -0.210 0.000 0.961 4 Q CA -0.653 55.062 55.803 -0.148 0.000 0.882 4 Q CB 2.116 30.766 28.738 -0.146 0.000 1.264 4 Q HN 0.468 nan 8.270 nan 0.000 0.446 5 V N 1.863 121.632 119.914 -0.242 0.000 2.427 5 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 5 V C -0.133 175.707 176.094 -0.423 0.000 1.034 5 V CA -0.171 61.927 62.300 -0.337 0.000 0.893 5 V CB 1.585 33.211 31.823 -0.329 0.000 0.982 5 V HN 0.811 nan 8.190 nan 0.000 0.452 6 S N 2.949 118.301 115.700 -0.580 0.000 2.811 6 S HA 0.657 5.127 4.470 -0.000 0.000 0.311 6 S C -0.399 174.104 174.600 -0.160 0.000 1.152 6 S CA -0.476 57.439 58.200 -0.475 0.000 0.864 6 S CB 2.307 65.111 63.200 -0.660 0.000 1.226 6 S HN 0.704 nan 8.310 nan 0.000 0.541 7 T N 2.423 117.043 114.554 0.110 0.000 2.829 7 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 7 T C -0.637 174.297 174.700 0.389 0.000 0.990 7 T CA -0.429 61.850 62.100 0.298 0.000 1.028 7 T CB 1.169 70.157 68.868 0.202 0.000 0.951 7 T HN 0.538 nan 8.240 nan 0.000 0.460 8 Q N 1.487 121.488 119.800 0.336 0.000 2.299 8 Q HA 0.282 4.622 4.340 -0.000 0.000 0.246 8 Q C -0.062 176.027 176.000 0.148 0.000 0.935 8 Q CA -0.798 55.145 55.803 0.233 0.000 0.887 8 Q CB 0.898 29.733 28.738 0.161 0.000 1.223 8 Q HN 0.314 nan 8.270 nan 0.000 0.439 9 K N 1.737 122.208 120.400 0.118 0.000 2.351 9 K HA -0.015 4.305 4.320 -0.000 0.000 0.287 9 K C 0.375 177.031 176.600 0.093 0.000 1.068 9 K CA 0.497 56.858 56.287 0.125 0.000 0.998 9 K CB 0.064 32.641 32.500 0.129 0.000 0.968 9 K HN 0.749 nan 8.250 nan 0.000 0.464 10 T N 1.072 115.687 114.554 0.101 0.000 3.252 10 T HA 0.502 4.852 4.350 -0.000 0.000 0.233 10 T C 0.749 175.517 174.700 0.114 0.000 0.975 10 T CA 0.130 62.298 62.100 0.113 0.000 1.318 10 T CB -0.247 68.712 68.868 0.152 0.000 1.014 10 T HN 0.639 nan 8.240 nan 0.000 0.418 11 G N 0.380 109.264 108.800 0.140 0.000 2.321 11 G HA2 0.487 4.447 3.960 -0.000 0.000 0.339 11 G HA3 0.487 4.447 3.960 -0.000 0.000 0.339 11 G C -0.844 174.168 174.900 0.187 0.000 1.518 11 G CA -0.563 44.601 45.100 0.106 0.000 0.994 11 G HN 0.869 nan 8.290 nan 0.000 0.668 12 A N 1.099 123.983 122.820 0.106 0.000 2.484 12 A HA 0.587 4.907 4.320 -0.000 0.000 0.268 12 A C 0.300 177.967 177.584 0.138 0.000 1.114 12 A CA 0.249 52.361 52.037 0.126 0.000 0.780 12 A CB -0.243 18.791 19.000 0.056 0.000 1.061 12 A HN 0.848 nan 8.150 nan 0.000 0.505 13 H N 0.888 119.959 119.070 0.002 0.000 2.505 13 H HA 0.283 4.839 4.556 -0.000 0.000 0.351 13 H C 0.520 175.849 175.328 0.000 0.000 1.151 13 H CA -0.374 55.675 56.048 0.001 0.000 1.339 13 H CB 0.717 30.479 29.762 0.000 0.000 1.483 13 H HN 0.807 nan 8.280 nan 0.000 0.558 14 E N 1.600 121.842 120.200 0.071 0.000 2.480 14 E HA -0.027 4.323 4.350 -0.000 0.000 0.258 14 E C -0.059 176.576 176.600 0.059 0.000 0.984 14 E CA -0.327 56.098 56.400 0.043 0.000 0.930 14 E CB 0.511 30.219 29.700 0.013 0.000 0.936 14 E HN 0.753 nan 8.360 nan 0.000 0.466 24 I N 3.128 123.592 120.570 -0.177 0.000 2.291 24 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 24 I C -0.241 175.718 176.117 -0.263 0.000 1.064 24 I CA 0.102 61.290 61.300 -0.187 0.000 1.269 24 I CB -0.479 37.409 38.000 -0.186 0.000 1.418 24 I HN 0.444 nan 8.210 nan 0.000 0.485 25 I N 6.114 126.567 120.570 -0.196 0.000 2.648 25 I HA 0.367 4.537 4.170 -0.000 0.000 0.304 25 I C -0.020 176.006 176.117 -0.153 0.000 1.009 25 I CA -0.700 60.498 61.300 -0.171 0.000 1.114 25 I CB 1.723 39.708 38.000 -0.024 0.000 1.293 25 I HN 0.493 nan 8.210 nan 0.000 0.449 26 H N 2.670 121.783 119.070 0.071 0.000 2.651 26 H HA 0.566 5.122 4.556 -0.000 0.000 0.353 26 H C -1.362 174.055 175.328 0.148 0.000 1.178 26 H CA -0.623 55.467 56.048 0.071 0.000 1.224 26 H CB 2.179 31.939 29.762 -0.004 0.000 1.702 26 H HN 0.529 nan 8.280 nan 0.000 0.550 27 Y N -1.741 118.649 120.300 0.150 0.000 2.576 27 Y HA 0.602 5.152 4.550 -0.000 0.000 0.346 27 Y C -1.108 174.816 175.900 0.039 0.000 1.018 27 Y CA -1.154 56.993 58.100 0.078 0.000 1.050 27 Y CB 1.036 39.532 38.460 0.060 0.000 1.280 27 Y HN 0.428 nan 8.280 nan 0.000 0.474 28 T N 3.129 117.745 114.554 0.103 0.000 2.824 28 T HA 0.327 4.677 4.350 -0.000 0.000 0.280 28 T C -1.130 173.595 174.700 0.042 0.000 0.995 28 T CA -0.773 61.317 62.100 -0.018 0.000 1.009 28 T CB 0.697 69.577 68.868 0.020 0.000 0.955 28 T HN 0.664 nan 8.240 nan 0.000 0.452 29 N N 2.740 121.404 118.700 -0.061 0.000 2.346 29 N HA 0.451 5.191 4.740 -0.000 0.000 0.289 29 N C -1.480 173.961 175.510 -0.116 0.000 1.027 29 N CA -0.425 52.601 53.050 -0.039 0.000 0.864 29 N CB 1.268 39.734 38.487 -0.034 0.000 1.370 29 N HN 0.554 nan 8.380 nan 0.000 0.481 30 I N 2.577 123.020 120.570 -0.211 0.000 2.439 30 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 30 I C -0.139 175.577 176.117 -0.669 0.000 1.021 30 I CA -0.712 60.396 61.300 -0.320 0.000 1.091 30 I CB 1.447 39.330 38.000 -0.194 0.000 1.242 30 I HN 0.318 nan 8.210 nan 0.000 0.439 31 N N 5.738 124.187 118.700 -0.418 0.000 2.420 31 N HA 0.105 4.845 4.740 -0.000 0.000 0.262 31 N C -0.182 175.106 175.510 -0.370 0.000 1.144 31 N CA -0.250 52.573 53.050 -0.378 0.000 0.952 31 N CB 0.910 39.311 38.487 -0.144 0.000 1.081 31 N HN 0.503 nan 8.380 nan 0.000 0.480 32 Y N 1.076 121.302 120.300 -0.122 0.000 2.420 32 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 32 Y C 0.013 175.652 175.900 -0.436 0.000 1.119 32 Y CA 0.211 58.098 58.100 -0.355 0.000 1.229 32 Y CB -0.150 37.935 38.460 -0.624 0.000 1.026 32 Y HN 0.480 nan 8.280 nan 0.000 0.554 33 Y N -0.233 120.137 120.300 0.117 0.000 2.487 33 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 33 Y C 1.063 176.984 175.900 0.035 0.000 1.076 33 Y CA -1.693 56.453 58.100 0.076 0.000 1.115 33 Y CB 1.077 39.581 38.460 0.074 0.000 1.235 33 Y HN -0.266 nan 8.280 nan 0.000 0.468 34 K N 0.323 120.837 120.400 0.190 0.000 2.555 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.193 34 K C -0.839 175.810 176.600 0.082 0.000 1.032 34 K CA 0.849 57.198 56.287 0.103 0.000 1.004 34 K CB -0.116 32.433 32.500 0.082 0.000 0.804 34 K HN 0.653 nan 8.250 nan 0.000 0.496 35 D N -0.484 119.975 120.400 0.099 0.000 2.481 35 D HA 0.195 4.835 4.640 -0.000 0.000 0.246 35 D C 0.242 176.572 176.300 0.050 0.000 1.109 35 D CA -0.226 53.808 54.000 0.057 0.000 0.845 35 D CB 1.668 42.489 40.800 0.036 0.000 1.160 35 D HN -0.016 nan 8.370 nan 0.000 0.534 36 A N 2.693 125.533 122.820 0.033 0.000 2.084 36 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 36 A C 2.156 179.751 177.584 0.018 0.000 1.161 36 A CA 1.904 53.956 52.037 0.025 0.000 0.653 36 A CB -0.452 18.557 19.000 0.014 0.000 0.802 36 A HN 0.624 nan 8.150 nan 0.000 0.457 37 A N -0.575 122.250 122.820 0.009 0.000 1.978 37 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 37 A C 2.308 179.883 177.584 -0.015 0.000 1.170 37 A CA 1.901 53.935 52.037 -0.005 0.000 0.636 37 A CB -0.752 18.240 19.000 -0.015 0.000 0.810 37 A HN 0.453 nan 8.150 nan 0.000 0.448 38 S N 0.616 116.305 115.700 -0.020 0.000 2.507 38 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 38 S C 0.558 175.179 174.600 0.035 0.000 0.988 38 S CA 0.048 58.218 58.200 -0.049 0.000 0.944 38 S CB -0.453 62.685 63.200 -0.104 0.000 0.762 38 S HN 0.640 nan 8.310 nan 0.000 0.526 39 N N 2.201 120.931 118.700 0.050 0.000 2.444 39 N HA 0.159 4.899 4.740 -0.000 0.000 0.255 39 N C 0.056 175.593 175.510 0.046 0.000 1.255 39 N CA 0.101 53.185 53.050 0.056 0.000 0.933 39 N CB 0.257 38.765 38.487 0.034 0.000 1.143 39 N HN 0.043 nan 8.380 nan 0.000 0.453 40 S N 0.219 115.951 115.700 0.053 0.000 2.550 40 S HA 0.126 4.596 4.470 -0.000 0.000 0.285 40 S C 0.466 175.086 174.600 0.032 0.000 1.326 40 S CA -0.549 57.678 58.200 0.046 0.000 1.037 40 S CB 0.162 63.394 63.200 0.053 0.000 0.838 40 S HN 0.685 nan 8.310 nan 0.000 0.519 41 A N 2.034 124.869 122.820 0.026 0.000 2.520 41 A HA 0.136 4.456 4.320 -0.000 0.000 0.245 41 A C 0.672 178.269 177.584 0.021 0.000 1.072 41 A CA -0.343 51.707 52.037 0.021 0.000 0.761 41 A CB -0.344 18.669 19.000 0.021 0.000 1.004 41 A HN 0.724 nan 8.150 nan 0.000 0.499 42 N N 1.660 120.370 118.700 0.016 0.000 2.892 42 N HA 0.013 4.753 4.740 -0.000 0.000 0.300 42 N C 0.976 176.488 175.510 0.004 0.000 1.211 42 N CA 0.242 53.296 53.050 0.006 0.000 1.158 42 N CB -0.310 38.177 38.487 0.001 0.000 1.455 42 N HN 0.621 nan 8.380 nan 0.000 0.524 43 R N 0.340 120.846 120.500 0.011 0.000 2.276 43 R HA 0.089 4.429 4.340 -0.000 0.000 0.196 43 R C 0.575 176.880 176.300 0.008 0.000 0.961 43 R CA 0.588 56.712 56.100 0.040 0.000 1.024 43 R CB 0.363 30.697 30.300 0.058 0.000 0.940 43 R HN 0.540 nan 8.270 nan 0.000 0.480 44 Q N 0.353 120.072 119.800 -0.135 0.000 2.204 44 Q HA 0.042 4.382 4.340 -0.000 0.000 0.209 44 Q C -0.510 175.006 176.000 -0.807 0.000 0.861 44 Q CA -0.065 55.462 55.803 -0.459 0.000 0.971 44 Q CB 0.648 29.253 28.738 -0.221 0.000 1.095 44 Q HN 0.040 nan 8.270 nan 0.000 0.486 45 D N 0.126 120.240 120.400 -0.478 0.000 2.524 45 D HA 0.057 4.697 4.640 -0.000 0.000 0.222 45 D C -0.410 175.772 176.300 -0.198 0.000 1.142 45 D CA -0.531 53.270 54.000 -0.332 0.000 0.973 45 D CB 0.033 40.757 40.800 -0.127 0.000 1.025 45 D HN 0.026 nan 8.370 nan 0.000 0.519 46 F N 0.969 120.935 119.950 0.027 0.000 2.697 46 F HA 0.117 4.644 4.527 -0.000 0.000 0.297 46 F C 1.331 177.146 175.800 0.024 0.000 1.203 46 F CA -0.341 57.674 58.000 0.026 0.000 1.421 46 F CB -1.093 37.922 39.000 0.025 0.000 1.033 46 F HN -0.021 nan 8.300 nan 0.000 0.512 47 T N 2.402 117.034 114.554 0.130 0.000 2.926 47 T HA 0.377 4.727 4.350 -0.000 0.000 0.307 47 T C 0.179 174.931 174.700 0.087 0.000 1.059 47 T CA -0.160 61.991 62.100 0.084 0.000 1.122 47 T CB 0.705 69.596 68.868 0.038 0.000 0.972 47 T HN 0.466 nan 8.240 nan 0.000 0.545 48 Q N 1.059 120.900 119.800 0.069 0.000 2.522 48 Q HA 0.572 4.912 4.340 -0.000 0.000 0.285 48 Q C -1.954 174.069 176.000 0.038 0.000 0.982 48 Q CA -0.998 54.844 55.803 0.065 0.000 0.805 48 Q CB 1.752 30.537 28.738 0.079 0.000 1.457 48 Q HN 0.425 nan 8.270 nan 0.000 0.394 49 D N 0.927 121.343 120.400 0.027 0.000 2.846 49 D HA 0.291 4.931 4.640 -0.000 0.000 0.279 49 D C -1.964 174.303 176.300 -0.055 0.000 1.222 49 D CA -1.661 52.326 54.000 -0.022 0.000 0.769 49 D CB 1.147 41.913 40.800 -0.056 0.000 1.299 49 D HN 0.319 nan 8.370 nan 0.000 0.537 50 P HA -0.027 nan 4.420 nan 0.000 0.221 50 P C 1.648 178.924 177.300 -0.040 0.000 1.145 50 P CA 0.879 64.019 63.100 0.067 0.000 0.795 50 P CB 0.165 31.928 31.700 0.104 0.000 0.775 51 G N 2.335 111.087 108.800 -0.079 0.000 2.624 51 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 51 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 51 G C 1.438 176.240 174.900 -0.163 0.000 1.169 51 G CA 1.859 46.903 45.100 -0.094 0.000 0.771 51 G HN 0.476 nan 8.290 nan 0.000 0.598 52 K N -0.638 119.555 120.400 -0.345 0.000 2.281 52 K HA -0.026 4.293 4.320 -0.000 0.000 0.203 52 K C 1.945 178.327 176.600 -0.363 0.000 1.046 52 K CA 1.597 57.618 56.287 -0.443 0.000 0.938 52 K CB -0.313 31.772 32.500 -0.692 0.000 0.737 52 K HN 0.417 nan 8.250 nan 0.000 0.458 53 F N 0.810 120.764 119.950 0.006 0.000 2.514 53 F HA 0.124 4.651 4.527 -0.000 0.000 0.281 53 F C 2.699 178.502 175.800 0.005 0.000 1.060 53 F CA 0.406 58.409 58.000 0.006 0.000 1.397 53 F CB -0.819 38.185 39.000 0.006 0.000 1.129 53 F HN -0.045 nan 8.300 nan 0.000 0.620 54 T N -0.518 114.136 114.554 0.167 0.000 2.942 54 T HA -0.004 4.345 4.350 -0.000 0.000 0.265 54 T C 0.540 175.270 174.700 0.051 0.000 1.062 54 T CA 1.100 63.258 62.100 0.097 0.000 1.139 54 T CB -0.162 68.754 68.868 0.081 0.000 0.883 54 T HN 0.208 nan 8.240 nan 0.000 0.468 55 E N 1.240 121.454 120.200 0.024 0.000 3.935 55 E HA 0.194 4.544 4.350 -0.000 0.000 0.226 55 E C -2.579 174.017 176.600 -0.007 0.000 1.220 55 E CA -1.315 55.089 56.400 0.007 0.000 1.226 55 E CB 1.396 31.095 29.700 -0.002 0.000 1.237 55 E HN 0.270 nan 8.360 nan 0.000 0.417 56 P HA 0.058 nan 4.420 nan 0.000 0.246 56 P C -0.408 176.891 177.300 -0.002 0.000 1.686 56 P CA 0.122 63.218 63.100 -0.006 0.000 0.867 56 P CB -0.194 31.513 31.700 0.012 0.000 1.733 57 M N 0.241 119.839 119.600 -0.004 0.000 2.216 57 M HA 0.199 4.679 4.480 -0.000 0.000 0.356 57 M C 1.635 177.933 176.300 -0.005 0.000 1.205 57 M CA -0.263 55.036 55.300 -0.001 0.000 1.122 57 M CB 1.560 34.160 32.600 0.000 0.000 1.571 57 M HN -0.020 nan 8.290 nan 0.000 0.464 58 K N 1.517 121.915 120.400 -0.002 0.000 2.031 58 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 58 K C -0.341 176.257 176.600 -0.003 0.000 1.049 58 K CA 1.190 57.475 56.287 -0.003 0.000 0.939 58 K CB 0.414 32.913 32.500 -0.002 0.000 0.717 58 K HN 0.588 nan 8.250 nan 0.000 0.438 59 D N 1.358 121.757 120.400 -0.002 0.000 2.274 59 D HA 0.107 4.747 4.640 -0.000 0.000 0.239 59 D C -0.871 175.428 176.300 -0.002 0.000 1.104 59 D CA -0.337 53.662 54.000 -0.002 0.000 0.840 59 D CB 1.875 42.674 40.800 -0.000 0.000 1.100 59 D HN -0.154 nan 8.370 nan 0.000 0.477 60 V N 3.642 123.555 119.914 -0.003 0.000 2.475 60 V HA -0.068 4.051 4.120 -0.000 0.000 0.292 60 V C 0.998 177.091 176.094 -0.001 0.000 1.003 60 V CA 0.371 62.669 62.300 -0.003 0.000 1.120 60 V CB -0.184 31.637 31.823 -0.004 0.000 0.937 60 V HN 0.427 nan 8.190 nan 0.000 0.476 61 M N 6.470 126.070 119.600 0.000 0.000 2.319 61 M HA 0.321 4.801 4.480 -0.000 0.000 0.343 61 M C -0.372 175.929 176.300 0.002 0.000 1.364 61 M CA -0.233 55.068 55.300 0.002 0.000 1.292 61 M CB 0.266 32.868 32.600 0.003 0.000 1.432 61 M HN 0.401 nan 8.290 nan 0.000 0.448 62 I N 3.814 124.385 120.570 0.002 0.000 2.578 62 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 62 I C 1.360 177.479 176.117 0.003 0.000 1.126 62 I CA 0.530 61.831 61.300 0.002 0.000 1.380 62 I CB 0.193 38.194 38.000 0.001 0.000 1.408 62 I HN 0.740 nan 8.210 nan 0.000 0.532 63 K N 4.747 125.149 120.400 0.003 0.000 2.089 63 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 63 K C 1.712 178.314 176.600 0.003 0.000 1.048 63 K CA 2.418 58.707 56.287 0.004 0.000 0.926 63 K CB 0.115 32.618 32.500 0.004 0.000 0.714 63 K HN 0.793 nan 8.250 nan 0.000 0.448 64 T N -1.130 113.426 114.554 0.003 0.000 3.072 64 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 64 T C 0.900 175.601 174.700 0.002 0.000 1.127 64 T CA 0.170 62.271 62.100 0.003 0.000 1.107 64 T CB -0.151 68.718 68.868 0.002 0.000 0.910 64 T HN 0.034 nan 8.240 nan 0.000 0.513 65 L N 1.660 122.884 121.223 0.002 0.000 2.399 65 L HA 0.482 4.822 4.340 -0.000 0.000 0.265 65 L C -2.044 174.827 176.870 0.003 0.000 1.089 65 L CA -2.771 52.071 54.840 0.002 0.000 0.802 65 L CB 0.545 42.605 42.059 0.002 0.000 1.180 65 L HN -0.031 nan 8.230 nan 0.000 0.454 66 P HA 0.073 nan 4.420 nan 0.000 0.271 66 P C 0.058 177.360 177.300 0.003 0.000 1.216 66 P CA -0.224 62.877 63.100 0.003 0.000 0.771 66 P CB 1.061 32.763 31.700 0.002 0.000 0.864 67 A N 4.239 127.061 122.820 0.003 0.000 1.978 67 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 67 A C 0.917 178.503 177.584 0.003 0.000 1.170 67 A CA 1.243 53.282 52.037 0.004 0.000 0.636 67 A CB -0.584 18.418 19.000 0.005 0.000 0.810 67 A HN 0.557 nan 8.150 nan 0.000 0.448 68 L N -1.091 120.134 121.223 0.003 0.000 2.386 68 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 68 L C -0.284 176.587 176.870 0.002 0.000 0.993 68 L CA -0.486 54.355 54.840 0.003 0.000 0.819 68 L CB 1.920 43.980 42.059 0.003 0.000 1.294 68 L HN 0.478 nan 8.230 nan 0.000 0.414 69 N N 0.000 118.701 118.700 0.002 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.002 0.000 0.000 69 N CB 0.000 38.488 38.487 0.002 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000