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 3h1j_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEAS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.048 52.037 0.019 0.000 0.836 4 A CB 0.000 19.012 19.000 0.020 0.000 0.831 5 L N 1.467 122.704 121.223 0.022 0.000 2.013 5 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 5 L C 2.404 179.296 176.870 0.038 0.000 1.073 5 L CA 1.975 56.828 54.840 0.021 0.000 0.753 5 L CB -0.424 41.652 42.059 0.028 0.000 0.890 5 L HN 0.819 nan 8.230 nan 0.000 0.432 6 L N -0.805 120.456 121.223 0.065 0.000 2.083 6 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 6 L C 2.867 179.812 176.870 0.124 0.000 1.083 6 L CA 1.318 56.224 54.840 0.111 0.000 0.752 6 L CB -0.473 41.642 42.059 0.093 0.000 0.899 6 L HN 0.214 nan 8.230 nan 0.000 0.433 7 R N -0.476 120.072 120.500 0.081 0.000 2.062 7 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 7 R C 2.349 178.711 176.300 0.102 0.000 1.128 7 R CA 1.245 57.404 56.100 0.098 0.000 0.960 7 R CB -0.308 30.024 30.300 0.054 0.000 0.855 7 R HN 0.455 nan 8.270 nan 0.000 0.432 8 Q N 0.305 120.128 119.800 0.038 0.000 2.050 8 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 8 Q C 2.257 178.212 176.000 -0.075 0.000 0.980 8 Q CA 1.632 57.430 55.803 -0.008 0.000 0.840 8 Q CB -0.218 28.507 28.738 -0.022 0.000 0.898 8 Q HN 0.343 nan 8.270 nan 0.000 0.424 9 A N 0.670 123.422 122.820 -0.113 0.000 1.851 9 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 9 A C 1.957 179.245 177.584 -0.494 0.000 1.195 9 A CA 1.685 53.506 52.037 -0.361 0.000 0.622 9 A CB -1.142 17.664 19.000 -0.323 0.000 0.831 9 A HN 0.515 nan 8.150 nan 0.000 0.444 10 Y N 0.826 120.985 120.300 -0.235 0.000 2.014 10 Y HA -0.252 4.298 4.550 -0.000 0.000 0.270 10 Y C 2.931 178.803 175.900 -0.047 0.000 1.145 10 Y CA 2.295 60.386 58.100 -0.016 0.000 1.106 10 Y CB -0.882 37.649 38.460 0.118 0.000 0.968 10 Y HN 0.303 nan 8.280 nan 0.000 0.484 11 S N -0.332 115.389 115.700 0.034 0.000 2.392 11 S HA -0.283 4.187 4.470 -0.000 0.000 0.232 11 S C 1.907 176.418 174.600 -0.149 0.000 1.041 11 S CA 1.821 59.996 58.200 -0.041 0.000 1.026 11 S CB -0.827 62.417 63.200 0.074 0.000 0.845 11 S HN 0.674 nan 8.310 nan 0.000 0.465 12 A N -0.915 121.803 122.820 -0.170 0.000 2.288 12 A HA 0.515 4.835 4.320 -0.000 0.000 0.216 12 A C 1.691 179.158 177.584 -0.194 0.000 1.199 12 A CA 0.032 51.975 52.037 -0.158 0.000 0.891 12 A CB 0.107 19.034 19.000 -0.122 0.000 0.923 12 A HN 0.523 nan 8.150 nan 0.000 0.500 13 L N -3.094 117.940 121.223 -0.315 0.000 2.691 13 L HA 0.295 4.635 4.340 -0.000 0.000 0.185 13 L C 1.958 178.819 176.870 -0.016 0.000 1.081 13 L CA 0.310 54.985 54.840 -0.275 0.000 0.865 13 L CB -0.536 41.201 42.059 -0.537 0.000 1.370 13 L HN 0.309 nan 8.230 nan 0.000 0.488 14 F N 0.752 120.718 119.950 0.025 0.000 2.407 14 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 14 F C 2.702 178.458 175.800 -0.073 0.000 1.097 14 F CA 0.324 58.441 58.000 0.196 0.000 1.422 14 F CB -0.129 39.004 39.000 0.222 0.000 1.067 14 F HN 0.024 nan 8.300 nan 0.000 0.539 15 R N 1.175 121.523 120.500 -0.254 0.000 2.070 15 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 15 R C 0.839 177.070 176.300 -0.115 0.000 1.147 15 R CA 0.846 56.723 56.100 -0.372 0.000 0.924 15 R CB -0.087 29.881 30.300 -0.553 0.000 0.827 15 R HN -0.022 nan 8.270 nan 0.000 0.431 16 R N 1.150 121.608 120.500 -0.070 0.000 2.370 16 R HA 0.004 4.344 4.340 -0.000 0.000 0.309 16 R C 0.742 177.067 176.300 0.043 0.000 1.059 16 R CA 0.210 56.300 56.100 -0.016 0.000 0.981 16 R CB 0.998 31.290 30.300 -0.013 0.000 0.972 16 R HN 0.399 nan 8.270 nan 0.000 0.437 17 T N 0.977 115.537 114.554 0.010 0.000 2.822 17 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 17 T C 1.938 176.696 174.700 0.098 0.000 1.064 17 T CA 2.037 64.145 62.100 0.014 0.000 1.131 17 T CB 0.018 68.866 68.868 -0.034 0.000 0.858 17 T HN 0.714 nan 8.240 nan 0.000 0.483 18 S N 2.022 117.764 115.700 0.072 0.000 2.329 18 S HA -0.154 4.316 4.470 -0.000 0.000 0.215 18 S C 2.409 177.067 174.600 0.096 0.000 1.031 18 S CA 1.623 59.866 58.200 0.071 0.000 0.985 18 S CB -1.385 61.837 63.200 0.036 0.000 0.917 18 S HN 0.656 nan 8.310 nan 0.000 0.441 19 T N -0.489 114.111 114.554 0.076 0.000 2.778 19 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 19 T C 1.472 176.237 174.700 0.110 0.000 1.050 19 T CA 1.367 63.501 62.100 0.057 0.000 1.137 19 T CB -1.018 67.858 68.868 0.013 0.000 0.860 19 T HN 0.358 nan 8.240 nan 0.000 0.468 20 F N 2.682 122.653 119.950 0.034 0.000 2.075 20 F HA 0.132 4.659 4.527 -0.000 0.000 0.297 20 F C 2.717 178.555 175.800 0.064 0.000 1.113 20 F CA 1.157 59.215 58.000 0.097 0.000 1.218 20 F CB -0.943 38.111 39.000 0.090 0.000 0.984 20 F HN 0.254 nan 8.300 nan 0.000 0.472 21 A N 1.048 124.055 122.820 0.312 0.000 1.865 21 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 21 A C 2.308 179.916 177.584 0.040 0.000 1.191 21 A CA 1.965 54.104 52.037 0.171 0.000 0.623 21 A CB -1.313 17.776 19.000 0.148 0.000 0.826 21 A HN 0.494 nan 8.150 nan 0.000 0.444 22 L N -0.592 120.652 121.223 0.036 0.000 2.079 22 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 22 L C 2.708 179.562 176.870 -0.027 0.000 1.081 22 L CA 2.085 56.928 54.840 0.005 0.000 0.752 22 L CB -1.520 40.543 42.059 0.007 0.000 0.896 22 L HN 0.397 nan 8.230 nan 0.000 0.433 23 T N -0.275 114.245 114.554 -0.056 0.000 2.788 23 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 23 T C 2.085 176.716 174.700 -0.115 0.000 1.044 23 T CA 1.017 63.065 62.100 -0.088 0.000 1.139 23 T CB -0.135 68.667 68.868 -0.109 0.000 0.867 23 T HN 0.078 nan 8.240 nan 0.000 0.454 24 V N 1.076 120.887 119.914 -0.171 0.000 2.358 24 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 24 V C 2.604 178.653 176.094 -0.074 0.000 1.047 24 V CA 1.146 63.351 62.300 -0.159 0.000 1.035 24 V CB -0.625 31.103 31.823 -0.159 0.000 0.658 24 V HN 0.305 nan 8.190 nan 0.000 0.452 25 V N -0.328 119.561 119.914 -0.041 0.000 2.223 25 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 25 V C 2.407 178.498 176.094 -0.005 0.000 1.045 25 V CA 1.911 64.203 62.300 -0.013 0.000 1.000 25 V CB -0.667 31.155 31.823 -0.002 0.000 0.635 25 V HN 0.416 nan 8.190 nan 0.000 0.445 26 L N 0.907 122.124 121.223 -0.009 0.000 2.021 26 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 26 L C 2.404 179.283 176.870 0.014 0.000 1.074 26 L CA 2.728 57.569 54.840 0.002 0.000 0.760 26 L CB -1.861 40.193 42.059 -0.008 0.000 0.889 26 L HN 0.419 nan 8.230 nan 0.000 0.433 27 G N -0.874 107.923 108.800 -0.004 0.000 2.587 27 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 27 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 27 G C 1.708 176.647 174.900 0.064 0.000 1.240 27 G CA 1.839 46.946 45.100 0.012 0.000 0.794 27 G HN 0.634 nan 8.290 nan 0.000 0.580 28 A N -0.042 122.796 122.820 0.030 0.000 1.881 28 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 28 A C 2.648 180.325 177.584 0.156 0.000 1.215 28 A CA 2.802 54.895 52.037 0.093 0.000 0.648 28 A CB -1.133 17.889 19.000 0.037 0.000 0.832 28 A HN 0.476 nan 8.150 nan 0.000 0.455 29 V N 0.259 120.226 119.914 0.088 0.000 2.222 29 V HA -0.374 3.746 4.120 -0.000 0.000 0.252 29 V C 2.618 178.764 176.094 0.088 0.000 1.060 29 V CA 2.478 64.823 62.300 0.075 0.000 1.027 29 V CB -0.972 30.879 31.823 0.046 0.000 0.644 29 V HN 0.621 nan 8.190 nan 0.000 0.448 30 L N -1.312 119.966 121.223 0.092 0.000 2.017 30 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 30 L C 2.437 179.379 176.870 0.121 0.000 1.073 30 L CA 2.036 56.928 54.840 0.087 0.000 0.745 30 L CB -0.871 41.236 42.059 0.080 0.000 0.894 30 L HN 0.383 nan 8.230 nan 0.000 0.432 31 F N 1.275 121.240 119.950 0.024 0.000 2.091 31 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 31 F C 2.540 178.387 175.800 0.079 0.000 1.103 31 F CA 2.015 60.039 58.000 0.039 0.000 1.228 31 F CB -0.247 38.749 39.000 -0.006 0.000 0.984 31 F HN 0.105 nan 8.300 nan 0.000 0.477 32 E N 0.275 120.532 120.200 0.095 0.000 2.013 32 E HA -0.303 4.047 4.350 -0.000 0.000 0.202 32 E C 2.526 179.098 176.600 -0.047 0.000 1.018 32 E CA 1.670 58.077 56.400 0.011 0.000 0.834 32 E CB -0.286 29.472 29.700 0.096 0.000 0.770 32 E HN 0.376 nan 8.360 nan 0.000 0.459 33 R N -0.142 120.353 120.500 -0.009 0.000 2.143 33 R HA -0.270 4.070 4.340 -0.000 0.000 0.239 33 R C 2.426 178.694 176.300 -0.053 0.000 1.126 33 R CA 1.691 57.781 56.100 -0.017 0.000 0.927 33 R CB -0.610 29.691 30.300 0.001 0.000 0.860 33 R HN 0.284 nan 8.270 nan 0.000 0.433 34 A N 0.706 123.485 122.820 -0.068 0.000 1.859 34 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 34 A C 2.033 179.537 177.584 -0.134 0.000 1.209 34 A CA 1.821 53.808 52.037 -0.084 0.000 0.639 34 A CB -0.998 17.965 19.000 -0.062 0.000 0.835 34 A HN 0.443 nan 8.150 nan 0.000 0.450 35 F N 1.132 120.808 119.950 -0.457 0.000 2.043 35 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 35 F C 2.109 177.763 175.800 -0.244 0.000 1.121 35 F CA 2.396 60.114 58.000 -0.470 0.000 1.199 35 F CB -0.401 38.060 39.000 -0.899 0.000 0.968 35 F HN 0.296 nan 8.300 nan 0.000 0.478 36 D N -0.038 120.313 120.400 -0.081 0.000 2.116 36 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 36 D C 2.228 178.437 176.300 -0.153 0.000 0.998 36 D CA 1.821 55.759 54.000 -0.103 0.000 0.836 36 D CB -0.533 40.265 40.800 -0.004 0.000 0.951 36 D HN 0.529 nan 8.370 nan 0.000 0.449 37 Q N 0.076 119.808 119.800 -0.114 0.000 1.967 37 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 37 Q C 2.447 178.376 176.000 -0.118 0.000 0.985 37 Q CA 1.449 57.200 55.803 -0.086 0.000 0.839 37 Q CB -0.544 28.160 28.738 -0.057 0.000 0.906 37 Q HN 0.284 nan 8.270 nan 0.000 0.423 38 G N 0.961 109.666 108.800 -0.158 0.000 2.469 38 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 38 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 38 G C 1.543 176.315 174.900 -0.213 0.000 1.150 38 G CA 1.185 46.186 45.100 -0.165 0.000 0.763 38 G HN 0.433 nan 8.290 nan 0.000 0.561 39 A N 1.164 123.757 122.820 -0.378 0.000 1.865 39 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 39 A C 2.128 179.634 177.584 -0.129 0.000 1.191 39 A CA 2.122 53.931 52.037 -0.379 0.000 0.623 39 A CB -0.562 18.048 19.000 -0.649 0.000 0.826 39 A HN 0.315 nan 8.150 nan 0.000 0.444 40 D N 0.077 120.419 120.400 -0.098 0.000 2.104 40 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 40 D C 2.307 178.660 176.300 0.088 0.000 0.994 40 D CA 1.582 55.597 54.000 0.024 0.000 0.830 40 D CB -0.543 40.258 40.800 0.002 0.000 0.959 40 D HN 0.424 nan 8.370 nan 0.000 0.452 41 A N 1.466 124.301 122.820 0.025 0.000 1.884 41 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 41 A C 2.432 180.061 177.584 0.074 0.000 1.197 41 A CA 1.477 53.540 52.037 0.043 0.000 0.637 41 A CB -0.982 18.014 19.000 -0.007 0.000 0.827 41 A HN 0.234 nan 8.150 nan 0.000 0.450 42 I N -2.197 118.393 120.570 0.033 0.000 2.208 42 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 42 I C 2.398 178.594 176.117 0.133 0.000 1.097 42 I CA 1.746 63.074 61.300 0.046 0.000 1.363 42 I CB -0.420 37.583 38.000 0.004 0.000 1.051 42 I HN 0.435 nan 8.210 nan 0.000 0.413 43 F N 2.015 121.972 119.950 0.011 0.000 2.084 43 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 43 F C 2.524 178.365 175.800 0.068 0.000 1.111 43 F CA 1.685 59.703 58.000 0.030 0.000 1.224 43 F CB -0.306 38.694 39.000 0.001 0.000 0.991 43 F HN 0.017 nan 8.300 nan 0.000 0.471 44 E N -1.114 119.171 120.200 0.141 0.000 2.160 44 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 44 E C 2.206 178.851 176.600 0.074 0.000 0.991 44 E CA 1.254 57.714 56.400 0.100 0.000 0.810 44 E CB -0.682 29.131 29.700 0.187 0.000 0.742 44 E HN 0.581 nan 8.360 nan 0.000 0.466 45 H N 1.579 120.641 119.070 -0.013 0.000 2.299 45 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 45 H C 2.030 177.311 175.328 -0.078 0.000 1.078 45 H CA 1.119 57.145 56.048 -0.037 0.000 1.323 45 H CB -0.102 29.644 29.762 -0.028 0.000 1.381 45 H HN 0.125 nan 8.280 nan 0.000 0.498 46 L N 0.615 121.847 121.223 0.015 0.000 2.549 46 L HA -0.092 4.248 4.340 -0.000 0.000 0.230 46 L C 0.578 177.321 176.870 -0.212 0.000 1.162 46 L CA 0.634 55.423 54.840 -0.085 0.000 0.834 46 L CB -0.205 41.813 42.059 -0.069 0.000 0.947 46 L HN 0.256 nan 8.230 nan 0.000 0.452 47 N N -0.319 118.238 118.700 -0.238 0.000 2.571 47 N HA 0.095 4.835 4.740 -0.000 0.000 0.298 47 N C -0.379 175.124 175.510 -0.010 0.000 1.671 47 N CA -0.079 52.856 53.050 -0.191 0.000 0.900 47 N CB 0.735 39.005 38.487 -0.362 0.000 1.365 47 N HN 0.114 nan 8.380 nan 0.000 0.493 48 E N -0.057 120.081 120.200 -0.103 0.000 2.413 48 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 48 E C 1.221 177.752 176.600 -0.114 0.000 1.015 48 E CA 0.498 56.770 56.400 -0.213 0.000 0.916 48 E CB 0.637 30.141 29.700 -0.326 0.000 0.947 48 E HN 0.550 nan 8.360 nan 0.000 0.440 49 G N 3.425 112.096 108.800 -0.215 0.000 2.205 49 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.269 49 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.269 49 G C 0.933 175.941 174.900 0.179 0.000 0.977 49 G CA 1.172 46.291 45.100 0.032 0.000 0.652 49 G HN 0.521 nan 8.290 nan 0.000 0.539 50 K N -0.783 119.770 120.400 0.254 0.000 2.354 50 K HA 0.396 4.716 4.320 -0.000 0.000 0.194 50 K C 1.105 177.743 176.600 0.062 0.000 1.045 50 K CA -0.063 56.289 56.287 0.107 0.000 1.026 50 K CB 0.375 32.902 32.500 0.045 0.000 0.866 50 K HN 0.379 nan 8.250 nan 0.000 0.530 51 L N 0.864 122.063 121.223 -0.040 0.000 2.375 51 L HA 0.136 4.476 4.340 -0.000 0.000 0.271 51 L C 1.119 177.920 176.870 -0.116 0.000 1.107 51 L CA -0.623 54.115 54.840 -0.170 0.000 0.806 51 L CB 0.694 42.495 42.059 -0.431 0.000 1.146 51 L HN 0.305 nan 8.230 nan 0.000 0.447 52 W N 2.674 123.896 121.300 -0.130 0.000 2.424 52 W HA -0.184 4.476 4.660 -0.000 0.000 0.264 52 W C 1.771 178.234 176.519 -0.093 0.000 1.229 52 W CA 1.190 58.484 57.345 -0.085 0.000 1.208 52 W CB 0.208 29.628 29.460 -0.067 0.000 1.127 52 W HN 0.760 nan 8.180 nan 0.000 0.588 53 K N -0.080 120.211 120.400 -0.182 0.000 2.026 53 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 53 K C 1.834 178.311 176.600 -0.205 0.000 1.048 53 K CA 2.158 58.324 56.287 -0.202 0.000 0.929 53 K CB -0.584 31.789 32.500 -0.212 0.000 0.713 53 K HN 0.288 nan 8.250 nan 0.000 0.439 54 H N -0.078 118.897 119.070 -0.158 0.000 2.299 54 H HA -0.075 4.481 4.556 -0.000 0.000 0.302 54 H C 2.132 177.245 175.328 -0.359 0.000 1.078 54 H CA 1.056 57.003 56.048 -0.169 0.000 1.323 54 H CB 0.112 29.818 29.762 -0.093 0.000 1.381 54 H HN 0.117 nan 8.280 nan 0.000 0.498 55 I N 1.533 121.930 120.570 -0.288 0.000 2.179 55 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 55 I C 2.328 177.945 176.117 -0.832 0.000 1.088 55 I CA 1.104 62.141 61.300 -0.440 0.000 1.357 55 I CB -0.997 36.877 38.000 -0.211 0.000 1.051 55 I HN 0.290 nan 8.210 nan 0.000 0.409 56 K N 1.466 121.168 120.400 -1.163 0.000 2.108 56 K HA -0.396 3.924 4.320 -0.000 0.000 0.217 56 K C 2.108 178.369 176.600 -0.566 0.000 0.846 56 K CA 3.103 58.666 56.287 -1.207 0.000 1.014 56 K CB -0.862 31.152 32.500 -0.809 0.000 0.896 56 K HN 0.568 nan 8.250 nan 0.000 0.552 57 H N 0.001 118.924 119.070 -0.245 0.000 2.478 57 H HA -0.130 4.426 4.556 -0.000 0.000 0.294 57 H C 1.452 176.657 175.328 -0.205 0.000 1.125 57 H CA 2.210 58.164 56.048 -0.157 0.000 1.225 57 H CB -0.504 29.181 29.762 -0.128 0.000 1.360 57 H HN 0.430 nan 8.280 nan 0.000 0.519 58 K N -0.306 119.942 120.400 -0.253 0.000 2.362 58 K HA -0.089 4.231 4.320 -0.000 0.000 0.200 58 K C 0.315 176.450 176.600 -0.775 0.000 1.046 58 K CA 1.355 57.335 56.287 -0.511 0.000 0.952 58 K CB 0.089 32.016 32.500 -0.956 0.000 0.753 58 K HN 0.532 nan 8.250 nan 0.000 0.466 59 Y N -0.114 120.183 120.300 -0.006 0.000 2.626 59 Y HA 0.244 4.794 4.550 -0.000 0.000 0.248 59 Y C 0.863 176.814 175.900 0.085 0.000 1.147 59 Y CA -0.675 57.465 58.100 0.067 0.000 1.219 59 Y CB 0.235 38.782 38.460 0.144 0.000 1.279 59 Y HN -0.142 nan 8.280 nan 0.000 0.541 60 E N 1.097 121.391 120.200 0.157 0.000 4.599 60 E HA 0.280 4.630 4.350 -0.000 0.000 0.511 60 E C 1.174 177.831 176.600 0.095 0.000 1.366 60 E CA 0.623 57.104 56.400 0.136 0.000 3.281 60 E CB 0.108 29.864 29.700 0.092 0.000 1.717 60 E HN 0.225 nan 8.360 nan 0.000 0.617 61 A N 0.437 123.300 122.820 0.072 0.000 3.951 61 A HA 0.187 4.507 4.320 -0.000 0.000 0.167 61 A C 0.754 178.356 177.584 0.030 0.000 1.664 61 A CA 0.935 53.002 52.037 0.050 0.000 1.093 61 A CB -0.634 18.392 19.000 0.044 0.000 1.149 61 A HN 0.516 nan 8.150 nan 0.000 0.424 62 S N 0.000 115.712 115.700 0.019 0.000 0.000 62 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 62 S CA 0.000 58.202 58.200 0.003 0.000 0.000 62 S CB 0.000 63.201 63.200 0.001 0.000 0.000 62 S HN 0.000 nan 8.310 nan 0.000 0.000