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 3l75_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE 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 0.000 177.584 177.584 -0.001 0.000 1.274 4 A CA 0.000 52.038 52.037 0.002 0.000 0.836 4 A CB 0.000 19.001 19.000 0.002 0.000 0.831 5 L N -0.316 120.907 121.223 -0.000 0.000 2.017 5 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 5 L C 2.416 179.280 176.870 -0.010 0.000 1.073 5 L CA 1.854 56.689 54.840 -0.009 0.000 0.745 5 L CB -0.315 41.744 42.059 0.000 0.000 0.894 5 L HN 0.646 nan 8.230 nan 0.000 0.432 6 L N -0.756 120.477 121.223 0.017 0.000 2.083 6 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 6 L C 2.807 179.706 176.870 0.048 0.000 1.083 6 L CA 1.171 56.038 54.840 0.045 0.000 0.752 6 L CB -0.528 41.566 42.059 0.057 0.000 0.899 6 L HN 0.278 nan 8.230 nan 0.000 0.433 7 R N 0.099 120.617 120.500 0.030 0.000 2.066 7 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 7 R C 2.344 178.679 176.300 0.057 0.000 1.131 7 R CA 1.568 57.696 56.100 0.046 0.000 0.955 7 R CB -0.080 30.232 30.300 0.019 0.000 0.851 7 R HN 0.422 nan 8.270 nan 0.000 0.432 8 Q N -0.338 119.463 119.800 0.003 0.000 2.084 8 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 8 Q C 2.159 178.098 176.000 -0.101 0.000 0.978 8 Q CA 1.556 57.340 55.803 -0.031 0.000 0.844 8 Q CB -0.130 28.585 28.738 -0.039 0.000 0.898 8 Q HN 0.410 nan 8.270 nan 0.000 0.426 9 A N 0.560 123.281 122.820 -0.165 0.000 1.883 9 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 9 A C 1.949 179.179 177.584 -0.590 0.000 1.186 9 A CA 1.579 53.358 52.037 -0.430 0.000 0.624 9 A CB -1.003 17.718 19.000 -0.466 0.000 0.822 9 A HN 0.526 nan 8.150 nan 0.000 0.444 10 Y N 1.297 121.375 120.300 -0.368 0.000 2.097 10 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 10 Y C 2.756 178.610 175.900 -0.076 0.000 1.152 10 Y CA 2.097 60.112 58.100 -0.141 0.000 1.136 10 Y CB -0.481 37.996 38.460 0.029 0.000 0.975 10 Y HN 0.295 nan 8.280 nan 0.000 0.498 11 S N 0.170 115.844 115.700 -0.043 0.000 2.368 11 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 11 S C 2.159 176.669 174.600 -0.150 0.000 1.030 11 S CA 1.159 59.301 58.200 -0.097 0.000 0.999 11 S CB -0.709 62.512 63.200 0.036 0.000 0.844 11 S HN 0.642 nan 8.310 nan 0.000 0.459 12 A N 0.505 123.235 122.820 -0.151 0.000 1.935 12 A HA 0.282 4.602 4.320 -0.000 0.000 0.214 12 A C 1.937 179.435 177.584 -0.143 0.000 1.178 12 A CA 0.680 52.639 52.037 -0.130 0.000 0.640 12 A CB -0.223 18.709 19.000 -0.114 0.000 0.825 12 A HN 0.433 nan 8.150 nan 0.000 0.447 13 L N -2.894 118.183 121.223 -0.242 0.000 2.435 13 L HA 0.250 4.590 4.340 -0.000 0.000 0.195 13 L C 2.084 179.034 176.870 0.134 0.000 1.072 13 L CA 0.373 55.126 54.840 -0.145 0.000 0.833 13 L CB -0.527 41.345 42.059 -0.311 0.000 1.081 13 L HN 0.343 nan 8.230 nan 0.000 0.485 14 F N 0.241 120.165 119.950 -0.045 0.000 2.710 14 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 14 F C 2.625 178.350 175.800 -0.125 0.000 1.137 14 F CA -0.144 57.903 58.000 0.078 0.000 1.444 14 F CB -0.021 39.070 39.000 0.152 0.000 1.111 14 F HN 0.005 nan 8.300 nan 0.000 0.580 15 R N 1.387 121.745 120.500 -0.237 0.000 2.060 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.225 15 R C 0.691 176.937 176.300 -0.090 0.000 1.155 15 R CA 0.813 56.706 56.100 -0.344 0.000 0.930 15 R CB -0.041 30.000 30.300 -0.431 0.000 0.829 15 R HN 0.026 nan 8.270 nan 0.000 0.433 16 R N 0.627 121.102 120.500 -0.041 0.000 2.442 16 R HA 0.033 4.373 4.340 -0.000 0.000 0.291 16 R C 0.885 177.218 176.300 0.055 0.000 1.069 16 R CA 0.158 56.260 56.100 0.002 0.000 1.022 16 R CB 0.889 31.192 30.300 0.004 0.000 0.976 16 R HN 0.292 nan 8.270 nan 0.000 0.443 17 T N 0.816 115.382 114.554 0.021 0.000 2.881 17 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 17 T C 1.966 176.716 174.700 0.084 0.000 1.068 17 T CA 1.859 63.969 62.100 0.018 0.000 1.131 17 T CB -0.029 68.814 68.868 -0.041 0.000 0.871 17 T HN 0.746 nan 8.240 nan 0.000 0.479 18 S N 2.078 117.816 115.700 0.064 0.000 2.345 18 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 18 S C 2.389 177.045 174.600 0.094 0.000 1.031 18 S CA 1.694 59.934 58.200 0.065 0.000 0.996 18 S CB -1.316 61.906 63.200 0.037 0.000 0.882 18 S HN 0.658 nan 8.310 nan 0.000 0.445 19 T N -0.789 113.819 114.554 0.090 0.000 2.833 19 T HA -0.076 4.273 4.350 -0.000 0.000 0.269 19 T C 1.498 176.282 174.700 0.141 0.000 1.054 19 T CA 1.159 63.309 62.100 0.084 0.000 1.135 19 T CB -0.940 67.957 68.868 0.049 0.000 0.869 19 T HN 0.346 nan 8.240 nan 0.000 0.466 20 F N 2.603 122.584 119.950 0.053 0.000 2.171 20 F HA 0.201 4.728 4.527 -0.000 0.000 0.300 20 F C 2.538 178.362 175.800 0.041 0.000 1.090 20 F CA 0.575 58.626 58.000 0.084 0.000 1.293 20 F CB -0.726 38.298 39.000 0.041 0.000 1.013 20 F HN 0.268 nan 8.300 nan 0.000 0.486 21 A N 0.499 123.497 122.820 0.296 0.000 1.897 21 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 21 A C 2.265 179.887 177.584 0.063 0.000 1.181 21 A CA 1.499 53.644 52.037 0.180 0.000 0.620 21 A CB -1.067 18.016 19.000 0.138 0.000 0.821 21 A HN 0.444 nan 8.150 nan 0.000 0.443 22 L N -0.544 120.709 121.223 0.050 0.000 2.131 22 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 22 L C 2.658 179.524 176.870 -0.007 0.000 1.092 22 L CA 1.685 56.537 54.840 0.020 0.000 0.759 22 L CB -1.024 41.047 42.059 0.021 0.000 0.903 22 L HN 0.332 nan 8.230 nan 0.000 0.435 23 T N -0.498 114.037 114.554 -0.031 0.000 2.821 23 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 23 T C 2.000 176.639 174.700 -0.101 0.000 1.046 23 T CA 1.073 63.135 62.100 -0.063 0.000 1.139 23 T CB -0.109 68.716 68.868 -0.070 0.000 0.871 23 T HN 0.078 nan 8.240 nan 0.000 0.454 24 V N 1.098 120.924 119.914 -0.147 0.000 2.667 24 V HA -0.090 4.030 4.120 -0.000 0.000 0.252 24 V C 2.532 178.595 176.094 -0.052 0.000 1.065 24 V CA 0.988 63.209 62.300 -0.131 0.000 1.083 24 V CB -0.524 31.237 31.823 -0.104 0.000 0.692 24 V HN 0.314 nan 8.190 nan 0.000 0.468 25 V N -0.513 119.388 119.914 -0.021 0.000 2.255 25 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 25 V C 2.294 178.394 176.094 0.010 0.000 1.038 25 V CA 1.493 63.794 62.300 0.001 0.000 1.008 25 V CB -0.466 31.363 31.823 0.011 0.000 0.645 25 V HN 0.378 nan 8.190 nan 0.000 0.449 26 L N 1.183 122.410 121.223 0.007 0.000 2.131 26 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 26 L C 2.526 179.414 176.870 0.030 0.000 1.092 26 L CA 2.205 57.056 54.840 0.018 0.000 0.759 26 L CB -1.576 40.489 42.059 0.011 0.000 0.903 26 L HN 0.369 nan 8.230 nan 0.000 0.435 27 G N -1.069 107.739 108.800 0.014 0.000 2.421 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 27 G C 1.721 176.666 174.900 0.075 0.000 1.171 27 G CA 0.848 45.965 45.100 0.029 0.000 0.775 27 G HN 0.493 nan 8.290 nan 0.000 0.543 28 A N 0.018 122.864 122.820 0.043 0.000 1.902 28 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 28 A C 2.615 180.285 177.584 0.142 0.000 1.181 28 A CA 1.795 53.883 52.037 0.085 0.000 0.623 28 A CB -0.632 18.387 19.000 0.031 0.000 0.818 28 A HN 0.255 nan 8.150 nan 0.000 0.443 29 V N 0.271 120.239 119.914 0.090 0.000 2.255 29 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 29 V C 2.596 178.743 176.094 0.089 0.000 1.051 29 V CA 2.126 64.472 62.300 0.078 0.000 1.018 29 V CB -0.756 31.096 31.823 0.050 0.000 0.641 29 V HN 0.586 nan 8.190 nan 0.000 0.445 30 L N -1.352 119.927 121.223 0.094 0.000 2.056 30 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 30 L C 2.407 179.346 176.870 0.115 0.000 1.078 30 L CA 1.797 56.689 54.840 0.087 0.000 0.749 30 L CB -0.717 41.390 42.059 0.081 0.000 0.901 30 L HN 0.359 nan 8.230 nan 0.000 0.433 31 F N 1.207 121.175 119.950 0.031 0.000 2.095 31 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 31 F C 2.569 178.427 175.800 0.097 0.000 1.104 31 F CA 2.004 60.033 58.000 0.049 0.000 1.232 31 F CB -0.201 38.800 39.000 0.001 0.000 0.987 31 F HN 0.089 nan 8.300 nan 0.000 0.475 32 E N 0.209 120.484 120.200 0.125 0.000 2.033 32 E HA -0.331 4.019 4.350 -0.000 0.000 0.199 32 E C 2.537 179.130 176.600 -0.011 0.000 1.011 32 E CA 1.621 58.061 56.400 0.067 0.000 0.815 32 E CB -0.338 29.435 29.700 0.121 0.000 0.755 32 E HN 0.397 nan 8.360 nan 0.000 0.451 33 R N -0.035 120.467 120.500 0.003 0.000 2.094 33 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 33 R C 2.277 178.546 176.300 -0.052 0.000 1.137 33 R CA 1.863 57.956 56.100 -0.012 0.000 0.943 33 R CB -0.413 29.890 30.300 0.004 0.000 0.850 33 R HN 0.243 nan 8.270 nan 0.000 0.433 34 A N -0.070 122.703 122.820 -0.078 0.000 1.902 34 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 34 A C 2.049 179.534 177.584 -0.165 0.000 1.181 34 A CA 1.343 53.317 52.037 -0.104 0.000 0.623 34 A CB -0.788 18.162 19.000 -0.083 0.000 0.818 34 A HN 0.537 nan 8.150 nan 0.000 0.443 35 F N 1.124 120.788 119.950 -0.478 0.000 2.186 35 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 35 F C 1.828 177.485 175.800 -0.240 0.000 1.090 35 F CA 1.863 59.564 58.000 -0.498 0.000 1.307 35 F CB -0.103 38.326 39.000 -0.952 0.000 1.019 35 F HN 0.233 nan 8.300 nan 0.000 0.489 36 D N 0.010 120.321 120.400 -0.149 0.000 2.077 36 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 36 D C 2.232 178.423 176.300 -0.183 0.000 0.986 36 D CA 1.490 55.400 54.000 -0.151 0.000 0.829 36 D CB -0.663 40.120 40.800 -0.029 0.000 0.983 36 D HN 0.415 nan 8.370 nan 0.000 0.453 37 Q N 0.211 119.936 119.800 -0.124 0.000 2.112 37 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 37 Q C 2.257 178.184 176.000 -0.122 0.000 0.987 37 Q CA 1.558 57.305 55.803 -0.093 0.000 0.858 37 Q CB -0.367 28.334 28.738 -0.061 0.000 0.905 37 Q HN 0.295 nan 8.270 nan 0.000 0.420 38 G N 0.494 109.185 108.800 -0.182 0.000 2.421 38 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 38 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 38 G C 1.485 176.253 174.900 -0.221 0.000 1.171 38 G CA 0.868 45.857 45.100 -0.185 0.000 0.775 38 G HN 0.436 nan 8.290 nan 0.000 0.543 39 A N 0.928 123.509 122.820 -0.397 0.000 1.933 39 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 39 A C 2.075 179.583 177.584 -0.127 0.000 1.175 39 A CA 1.996 53.816 52.037 -0.361 0.000 0.628 39 A CB -0.409 18.202 19.000 -0.649 0.000 0.814 39 A HN 0.310 nan 8.150 nan 0.000 0.444 40 D N -0.015 120.321 120.400 -0.107 0.000 2.178 40 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 40 D C 2.218 178.568 176.300 0.083 0.000 0.974 40 D CA 1.308 55.316 54.000 0.013 0.000 0.841 40 D CB -0.171 40.624 40.800 -0.009 0.000 0.953 40 D HN 0.453 nan 8.370 nan 0.000 0.478 41 A N 1.332 124.167 122.820 0.026 0.000 1.841 41 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 41 A C 2.355 179.989 177.584 0.083 0.000 1.195 41 A CA 0.699 52.765 52.037 0.049 0.000 0.611 41 A CB -0.825 18.175 19.000 -0.001 0.000 0.835 41 A HN 0.129 nan 8.150 nan 0.000 0.443 42 I N -1.582 119.012 120.570 0.040 0.000 2.236 42 I HA -0.312 3.858 4.170 -0.000 0.000 0.249 42 I C 2.378 178.575 176.117 0.134 0.000 1.102 42 I CA 1.942 63.279 61.300 0.061 0.000 1.365 42 I CB -0.367 37.647 38.000 0.023 0.000 1.051 42 I HN 0.463 nan 8.210 nan 0.000 0.420 43 F N 1.721 121.681 119.950 0.017 0.000 2.098 43 F HA -0.142 4.385 4.527 -0.000 0.000 0.294 43 F C 2.472 178.311 175.800 0.064 0.000 1.107 43 F CA 1.587 59.605 58.000 0.030 0.000 1.234 43 F CB -0.288 38.713 39.000 0.002 0.000 1.002 43 F HN 0.008 nan 8.300 nan 0.000 0.472 44 E N -1.139 119.103 120.200 0.071 0.000 2.153 44 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 44 E C 2.187 178.806 176.600 0.031 0.000 0.988 44 E CA 1.181 57.600 56.400 0.032 0.000 0.811 44 E CB -0.619 29.178 29.700 0.161 0.000 0.746 44 E HN 0.553 nan 8.360 nan 0.000 0.466 45 H N 1.237 120.290 119.070 -0.029 0.000 2.357 45 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 45 H C 1.964 177.244 175.328 -0.079 0.000 1.082 45 H CA 1.008 57.031 56.048 -0.042 0.000 1.342 45 H CB 0.050 29.795 29.762 -0.028 0.000 1.389 45 H HN 0.138 nan 8.280 nan 0.000 0.511 46 L N 0.617 121.815 121.223 -0.043 0.000 2.633 46 L HA -0.073 4.267 4.340 -0.000 0.000 0.235 46 L C 0.654 177.398 176.870 -0.210 0.000 1.163 46 L CA 0.541 55.313 54.840 -0.113 0.000 0.859 46 L CB -0.085 41.923 42.059 -0.084 0.000 0.973 46 L HN 0.257 nan 8.230 nan 0.000 0.451 47 N N -0.928 117.627 118.700 -0.240 0.000 2.377 47 N HA 0.062 4.802 4.740 -0.000 0.000 0.259 47 N C -0.268 175.234 175.510 -0.013 0.000 1.332 47 N CA -0.092 52.848 53.050 -0.183 0.000 0.877 47 N CB 0.734 39.020 38.487 -0.336 0.000 1.299 47 N HN 0.098 nan 8.380 nan 0.000 0.501 48 E N 0.436 120.569 120.200 -0.112 0.000 2.568 48 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 48 E C 1.221 177.717 176.600 -0.173 0.000 0.961 48 E CA 0.943 57.194 56.400 -0.248 0.000 0.945 48 E CB 0.401 29.895 29.700 -0.343 0.000 0.924 48 E HN 0.563 nan 8.360 nan 0.000 0.467 49 G N 3.730 112.337 108.800 -0.322 0.000 2.184 49 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 49 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 49 G C 0.952 175.985 174.900 0.222 0.000 0.975 49 G CA 0.905 46.009 45.100 0.006 0.000 0.642 49 G HN 0.524 nan 8.290 nan 0.000 0.536 50 K N -0.655 119.943 120.400 0.331 0.000 2.348 50 K HA 0.404 4.724 4.320 -0.000 0.000 0.194 50 K C 1.169 177.809 176.600 0.068 0.000 1.052 50 K CA -0.059 56.309 56.287 0.135 0.000 1.004 50 K CB 0.332 32.865 32.500 0.057 0.000 0.873 50 K HN 0.399 nan 8.250 nan 0.000 0.523 51 L N 0.772 121.940 121.223 -0.091 0.000 2.418 51 L HA 0.115 4.455 4.340 -0.000 0.000 0.265 51 L C 1.210 178.037 176.870 -0.071 0.000 1.143 51 L CA -0.572 54.157 54.840 -0.184 0.000 0.809 51 L CB 0.500 42.294 42.059 -0.440 0.000 1.124 51 L HN 0.298 nan 8.230 nan 0.000 0.456 52 W N 2.159 123.389 121.300 -0.117 0.000 2.387 52 W HA -0.178 4.482 4.660 -0.000 0.000 0.272 52 W C 1.826 178.309 176.519 -0.060 0.000 1.224 52 W CA 1.183 58.492 57.345 -0.060 0.000 1.210 52 W CB 0.196 29.630 29.460 -0.043 0.000 1.125 52 W HN 0.751 nan 8.180 nan 0.000 0.572 53 K N -0.184 120.165 120.400 -0.085 0.000 2.097 53 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 53 K C 1.745 178.301 176.600 -0.073 0.000 1.049 53 K CA 1.965 58.184 56.287 -0.114 0.000 0.933 53 K CB -0.443 31.984 32.500 -0.122 0.000 0.717 53 K HN 0.335 nan 8.250 nan 0.000 0.442 54 H N -0.682 118.335 119.070 -0.089 0.000 2.384 54 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 54 H C 1.914 177.099 175.328 -0.238 0.000 1.057 54 H CA 0.682 56.675 56.048 -0.091 0.000 1.370 54 H CB 0.312 30.047 29.762 -0.046 0.000 1.417 54 H HN 0.097 nan 8.280 nan 0.000 0.527 55 I N 1.393 121.843 120.570 -0.200 0.000 2.333 55 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 55 I C 2.344 178.009 176.117 -0.753 0.000 1.106 55 I CA 0.877 61.944 61.300 -0.387 0.000 1.411 55 I CB -0.879 37.055 38.000 -0.109 0.000 1.082 55 I HN 0.211 nan 8.210 nan 0.000 0.420 56 K N 1.503 121.300 120.400 -1.004 0.000 2.097 56 K HA -0.364 3.956 4.320 -0.000 0.000 0.223 56 K C 2.199 178.455 176.600 -0.574 0.000 1.049 56 K CA 2.957 58.568 56.287 -1.127 0.000 0.956 56 K CB -0.607 31.324 32.500 -0.949 0.000 0.746 56 K HN 0.563 nan 8.250 nan 0.000 0.461 57 H N -0.228 118.670 119.070 -0.286 0.000 2.431 57 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 57 H C 1.577 176.763 175.328 -0.237 0.000 1.115 57 H CA 2.099 58.030 56.048 -0.196 0.000 1.277 57 H CB -0.430 29.242 29.762 -0.150 0.000 1.372 57 H HN 0.379 nan 8.280 nan 0.000 0.516 58 K N -0.060 120.060 120.400 -0.467 0.000 2.057 58 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 58 K C 1.139 177.368 176.600 -0.618 0.000 1.049 58 K CA 1.874 57.830 56.287 -0.552 0.000 0.931 58 K CB -0.159 31.713 32.500 -1.047 0.000 0.714 58 K HN 0.493 nan 8.250 nan 0.000 0.440 59 Y N 0.599 120.834 120.300 -0.109 0.000 2.449 59 Y HA 0.159 4.709 4.550 -0.000 0.000 0.254 59 Y C 0.714 176.625 175.900 0.018 0.000 1.140 59 Y CA -0.596 57.496 58.100 -0.013 0.000 1.272 59 Y CB 0.032 38.523 38.460 0.052 0.000 1.114 59 Y HN -0.048 nan 8.280 nan 0.000 0.525 60 E N 2.528 122.783 120.200 0.091 0.000 2.414 60 E HA 0.307 4.657 4.350 -0.000 0.000 0.263 60 E C -0.117 176.525 176.600 0.070 0.000 1.000 60 E CA 0.557 57.013 56.400 0.093 0.000 0.914 60 E CB 1.150 30.878 29.700 0.046 0.000 0.948 60 E HN 0.299 nan 8.360 nan 0.000 0.444 61 A N 3.618 126.485 122.820 0.077 0.000 3.076 61 A HA 0.111 4.431 4.320 -0.000 0.000 0.192 61 A C 0.795 178.410 177.584 0.052 0.000 1.076 61 A CA 0.310 52.380 52.037 0.055 0.000 1.235 61 A CB -0.742 18.292 19.000 0.057 0.000 1.249 61 A HN 0.588 nan 8.150 nan 0.000 0.622 62 S N -0.305 115.427 115.700 0.054 0.000 2.341 62 S HA 0.576 5.046 4.470 -0.000 0.000 0.204 62 S C 0.923 175.543 174.600 0.034 0.000 1.038 62 S CA 1.672 59.900 58.200 0.047 0.000 1.013 62 S CB -0.230 63.001 63.200 0.052 0.000 0.994 62 S HN 2.054 nan 8.310 nan 0.000 0.430 63 E N 0.000 120.218 120.200 0.030 0.000 2.725 63 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 63 E CA 0.000 nan 56.400 nan 0.000 0.976 63 E CB 0.000 nan 29.700 nan 0.000 0.812 63 E HN 0.000 nan 8.360 nan 0.000 0.440