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 1n7s_1_A DATA FIRST_RESID 27 DATA SEQUENCE GSNRRLQQTQ AQVDEVVDIM RVNVDKVLER DQKLSELDDR ADALQAGASQ DATA SEQUENCE FETSAAKLKR KYW 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G C 0.000 174.900 174.900 -0.000 0.000 0.946 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 28 S N 1.079 116.779 115.700 -0.000 0.000 2.432 28 S HA 0.078 4.548 4.470 -0.000 0.000 0.203 28 S C 1.864 176.464 174.600 -0.000 0.000 0.987 28 S CA 1.042 59.242 58.200 -0.000 0.000 0.908 28 S CB -0.468 62.732 63.200 -0.000 0.000 0.883 28 S HN 0.569 nan 8.310 nan 0.000 0.577 29 N N 2.227 120.927 118.700 -0.000 0.000 2.036 29 N HA -0.216 4.523 4.740 -0.000 0.000 0.195 29 N C 2.001 177.511 175.510 -0.000 0.000 1.037 29 N CA 1.844 54.894 53.050 -0.000 0.000 0.855 29 N CB -0.523 37.964 38.487 -0.000 0.000 1.033 29 N HN 0.365 nan 8.380 nan 0.000 0.423 30 R N 1.212 121.712 120.500 -0.000 0.000 2.082 30 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 30 R C 2.372 178.672 176.300 -0.000 0.000 1.136 30 R CA 1.884 57.984 56.100 -0.000 0.000 0.935 30 R CB -0.872 29.428 30.300 -0.000 0.000 0.842 30 R HN 0.184 nan 8.270 nan 0.000 0.430 31 R N 0.404 120.904 120.500 -0.000 0.000 2.119 31 R HA -0.102 4.238 4.340 -0.000 0.000 0.246 31 R C 2.151 178.451 176.300 -0.000 0.000 1.146 31 R CA 1.988 58.088 56.100 -0.000 0.000 0.962 31 R CB -0.861 29.439 30.300 -0.000 0.000 0.863 31 R HN 0.414 nan 8.270 nan 0.000 0.442 32 L N -0.096 121.127 121.223 -0.000 0.000 1.994 32 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 32 L C 2.687 179.557 176.870 -0.000 0.000 1.071 32 L CA 1.844 56.684 54.840 -0.000 0.000 0.745 32 L CB -0.521 41.538 42.059 -0.000 0.000 0.892 32 L HN 0.365 nan 8.230 nan 0.000 0.431 33 Q N -0.689 119.111 119.800 -0.000 0.000 2.084 33 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 33 Q C 2.190 178.190 176.000 -0.000 0.000 0.978 33 Q CA 1.589 57.392 55.803 -0.000 0.000 0.844 33 Q CB -0.110 28.627 28.738 -0.000 0.000 0.898 33 Q HN 0.369 nan 8.270 nan 0.000 0.426 34 Q N 0.176 119.976 119.800 -0.000 0.000 2.084 34 Q HA -0.122 4.217 4.340 -0.000 0.000 0.202 34 Q C 1.848 177.848 176.000 -0.000 0.000 0.978 34 Q CA 2.009 57.812 55.803 -0.000 0.000 0.844 34 Q CB -0.133 28.605 28.738 -0.000 0.000 0.898 34 Q HN 0.276 nan 8.270 nan 0.000 0.426 35 T N 0.085 114.639 114.554 -0.000 0.000 2.821 35 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 35 T C 1.541 176.241 174.700 -0.000 0.000 1.046 35 T CA 1.274 63.374 62.100 -0.000 0.000 1.139 35 T CB -0.253 68.615 68.868 -0.000 0.000 0.871 35 T HN 0.292 nan 8.240 nan 0.000 0.454 36 Q N 1.645 121.445 119.800 -0.000 0.000 2.084 36 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 36 Q C 2.295 178.295 176.000 -0.000 0.000 0.978 36 Q CA 1.868 57.671 55.803 -0.000 0.000 0.844 36 Q CB -0.728 28.010 28.738 -0.000 0.000 0.898 36 Q HN 0.497 nan 8.270 nan 0.000 0.426 37 A N 0.046 122.866 122.820 -0.000 0.000 1.933 37 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 37 A C 2.019 179.602 177.584 -0.000 0.000 1.175 37 A CA 1.606 53.643 52.037 -0.000 0.000 0.628 37 A CB -0.542 18.458 19.000 -0.000 0.000 0.814 37 A HN 0.574 nan 8.150 nan 0.000 0.444 38 Q N -0.508 119.292 119.800 -0.000 0.000 2.050 38 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 38 Q C 2.162 178.162 176.000 -0.000 0.000 0.980 38 Q CA 1.692 57.495 55.803 -0.000 0.000 0.840 38 Q CB -0.380 28.358 28.738 -0.000 0.000 0.898 38 Q HN 0.496 nan 8.270 nan 0.000 0.424 39 V N 1.765 121.679 119.914 -0.000 0.000 2.343 39 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 39 V C 1.653 177.746 176.094 -0.000 0.000 1.051 39 V CA 1.924 64.224 62.300 -0.000 0.000 1.036 39 V CB -0.547 31.276 31.823 -0.000 0.000 0.654 39 V HN 0.337 nan 8.190 nan 0.000 0.451 40 D N -0.307 120.093 120.400 -0.000 0.000 2.149 40 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 40 D C 2.145 178.445 176.300 -0.000 0.000 0.990 40 D CA 1.586 55.585 54.000 -0.000 0.000 0.839 40 D CB -0.083 40.717 40.800 -0.000 0.000 0.948 40 D HN 0.631 nan 8.370 nan 0.000 0.460 41 E N 0.494 120.694 120.200 -0.000 0.000 2.072 41 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 41 E C 2.083 178.683 176.600 -0.000 0.000 0.985 41 E CA 0.705 57.104 56.400 -0.000 0.000 0.801 41 E CB 0.248 29.948 29.700 -0.000 0.000 0.750 41 E HN 0.007 nan 8.360 nan 0.000 0.452 42 V N 0.494 120.408 119.914 -0.000 0.000 2.427 42 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 42 V C 2.381 178.475 176.094 -0.000 0.000 1.051 42 V CA 1.124 63.423 62.300 -0.000 0.000 1.048 42 V CB -0.154 31.669 31.823 -0.000 0.000 0.666 42 V HN 0.194 nan 8.190 nan 0.000 0.456 43 V N 0.376 120.289 119.914 -0.000 0.000 2.343 43 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 43 V C 2.336 178.430 176.094 -0.000 0.000 1.051 43 V CA 2.236 64.535 62.300 -0.000 0.000 1.036 43 V CB -0.667 31.155 31.823 -0.000 0.000 0.654 43 V HN 0.546 nan 8.190 nan 0.000 0.451 44 D N 0.030 120.430 120.400 -0.000 0.000 2.097 44 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 44 D C 2.053 178.353 176.300 -0.000 0.000 0.989 44 D CA 1.458 55.458 54.000 -0.000 0.000 0.827 44 D CB -0.233 40.567 40.800 -0.000 0.000 0.966 44 D HN 0.408 nan 8.370 nan 0.000 0.456 45 I N 0.381 120.950 120.570 -0.000 0.000 2.179 45 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 45 I C 2.325 178.442 176.117 -0.000 0.000 1.088 45 I CA 0.769 62.068 61.300 -0.000 0.000 1.357 45 I CB -0.162 37.838 38.000 -0.000 0.000 1.051 45 I HN -0.019 nan 8.210 nan 0.000 0.409 46 M N -0.079 119.521 119.600 -0.000 0.000 2.296 46 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 46 M C 2.333 178.633 176.300 -0.000 0.000 1.064 46 M CA 1.416 56.716 55.300 -0.000 0.000 1.109 46 M CB -1.234 31.366 32.600 -0.000 0.000 1.396 46 M HN 0.228 nan 8.290 nan 0.000 0.430 47 R N 0.037 120.537 120.500 -0.000 0.000 2.075 47 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 47 R C 2.027 178.327 176.300 -0.000 0.000 1.126 47 R CA 1.307 57.407 56.100 -0.000 0.000 0.963 47 R CB -0.044 30.256 30.300 -0.000 0.000 0.858 47 R HN 0.182 nan 8.270 nan 0.000 0.435 48 V N 1.621 121.535 119.914 -0.001 0.000 2.343 48 V HA -0.252 3.867 4.120 -0.000 0.000 0.247 48 V C 1.775 177.868 176.094 -0.001 0.000 1.051 48 V CA 2.183 64.483 62.300 -0.001 0.000 1.036 48 V CB -0.719 31.104 31.823 -0.001 0.000 0.654 48 V HN 0.490 nan 8.190 nan 0.000 0.451 49 N N -0.040 118.660 118.700 -0.001 0.000 2.104 49 N HA -0.165 4.574 4.740 -0.000 0.000 0.190 49 N C 1.762 177.272 175.510 -0.000 0.000 1.024 49 N CA 1.383 54.432 53.050 -0.001 0.000 0.853 49 N CB -0.193 38.294 38.487 -0.000 0.000 1.008 49 N HN 0.313 nan 8.380 nan 0.000 0.424 50 V N 1.665 121.578 119.914 -0.000 0.000 2.407 50 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 50 V C 1.577 177.671 176.094 -0.000 0.000 1.055 50 V CA 1.629 63.928 62.300 -0.000 0.000 1.049 50 V CB -0.432 31.391 31.823 -0.000 0.000 0.662 50 V HN 0.286 nan 8.190 nan 0.000 0.455 51 D N 0.037 120.437 120.400 -0.001 0.000 2.117 51 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 51 D C 2.252 178.551 176.300 -0.001 0.000 0.987 51 D CA 1.153 55.152 54.000 -0.001 0.000 0.829 51 D CB -0.146 40.654 40.800 -0.001 0.000 0.961 51 D HN 0.429 nan 8.370 nan 0.000 0.460 52 K N 0.341 120.740 120.400 -0.001 0.000 2.097 52 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 52 K C 2.055 178.655 176.600 -0.001 0.000 1.050 52 K CA 0.325 56.612 56.287 -0.001 0.000 0.938 52 K CB -0.038 32.461 32.500 -0.001 0.000 0.718 52 K HN -0.044 nan 8.250 nan 0.000 0.442 53 V N 1.414 121.328 119.914 -0.001 0.000 2.719 53 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 53 V C 1.780 177.874 176.094 -0.001 0.000 1.065 53 V CA 1.176 63.476 62.300 -0.001 0.000 1.086 53 V CB -0.133 31.690 31.823 -0.000 0.000 0.700 53 V HN 0.273 nan 8.190 nan 0.000 0.467 54 L N -0.590 120.633 121.223 -0.001 0.000 2.156 54 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 54 L C 2.439 179.308 176.870 -0.001 0.000 1.095 54 L CA 1.474 56.314 54.840 -0.001 0.000 0.770 54 L CB -0.398 41.660 42.059 -0.001 0.000 0.914 54 L HN 0.383 nan 8.230 nan 0.000 0.439 55 E N -0.169 120.030 120.200 -0.001 0.000 2.072 55 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 55 E C 2.228 178.828 176.600 -0.001 0.000 0.982 55 E CA 0.662 57.061 56.400 -0.001 0.000 0.803 55 E CB -0.013 29.686 29.700 -0.001 0.000 0.755 55 E HN 0.295 nan 8.360 nan 0.000 0.453 56 R N 1.147 121.647 120.500 -0.001 0.000 2.096 56 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 56 R C 2.067 178.366 176.300 -0.001 0.000 1.127 56 R CA 1.623 57.722 56.100 -0.001 0.000 0.968 56 R CB -0.082 30.217 30.300 -0.001 0.000 0.861 56 R HN 0.167 nan 8.270 nan 0.000 0.440 57 D N 0.084 120.483 120.400 -0.001 0.000 2.097 57 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 57 D C 1.657 177.957 176.300 -0.001 0.000 0.989 57 D CA 1.401 55.401 54.000 -0.001 0.000 0.827 57 D CB 0.123 40.923 40.800 -0.000 0.000 0.966 57 D HN 0.436 nan 8.370 nan 0.000 0.456 58 Q N 0.244 120.043 119.800 -0.001 0.000 2.084 58 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 58 Q C 2.304 178.303 176.000 -0.001 0.000 0.978 58 Q CA 1.037 56.840 55.803 -0.001 0.000 0.844 58 Q CB 0.027 28.765 28.738 -0.001 0.000 0.898 58 Q HN 0.254 nan 8.270 nan 0.000 0.426 59 K N 0.693 121.092 120.400 -0.001 0.000 2.026 59 K HA -0.107 4.212 4.320 -0.000 0.000 0.208 59 K C 2.131 178.730 176.600 -0.001 0.000 1.048 59 K CA 1.059 57.346 56.287 -0.001 0.000 0.929 59 K CB -0.168 32.331 32.500 -0.002 0.000 0.713 59 K HN 0.152 nan 8.250 nan 0.000 0.439 60 L N 0.668 121.891 121.223 -0.001 0.000 2.083 60 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 60 L C 2.684 179.554 176.870 -0.000 0.000 1.083 60 L CA 0.848 55.688 54.840 -0.001 0.000 0.752 60 L CB -0.414 41.645 42.059 -0.000 0.000 0.899 60 L HN 0.211 nan 8.230 nan 0.000 0.433 61 S N -0.192 115.508 115.700 -0.000 0.000 2.368 61 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 61 S C 1.913 176.512 174.600 -0.000 0.000 1.030 61 S CA 1.718 59.918 58.200 -0.000 0.000 0.999 61 S CB -0.033 63.167 63.200 -0.000 0.000 0.844 61 S HN 0.446 nan 8.310 nan 0.000 0.459 62 E N 0.861 121.060 120.200 -0.001 0.000 2.072 62 E HA -0.079 4.270 4.350 -0.000 0.000 0.191 62 E C 1.903 178.502 176.600 -0.001 0.000 0.985 62 E CA 1.098 57.497 56.400 -0.001 0.000 0.801 62 E CB -0.650 29.049 29.700 -0.002 0.000 0.750 62 E HN 0.442 nan 8.360 nan 0.000 0.452 63 L N 0.968 122.190 121.223 -0.001 0.000 2.131 63 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 63 L C 1.775 178.645 176.870 -0.000 0.000 1.092 63 L CA 2.229 57.069 54.840 -0.001 0.000 0.759 63 L CB -0.827 41.231 42.059 -0.001 0.000 0.903 63 L HN 0.207 nan 8.230 nan 0.000 0.435 64 D N -0.721 119.679 120.400 0.000 0.000 2.104 64 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 64 D C 1.684 177.985 176.300 0.001 0.000 0.994 64 D CA 1.588 55.589 54.000 0.001 0.000 0.830 64 D CB -0.007 40.794 40.800 0.001 0.000 0.959 64 D HN 0.392 nan 8.370 nan 0.000 0.452 65 D N -0.380 120.020 120.400 0.001 0.000 2.097 65 D HA -0.079 4.560 4.640 -0.000 0.000 0.197 65 D C 2.326 178.626 176.300 0.001 0.000 0.984 65 D CA 0.632 54.633 54.000 0.001 0.000 0.826 65 D CB -0.195 40.605 40.800 0.000 0.000 0.973 65 D HN 0.271 nan 8.370 nan 0.000 0.460 66 R N 0.716 121.216 120.500 -0.000 0.000 2.081 66 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 66 R C 2.299 178.600 176.300 0.001 0.000 1.131 66 R CA 1.262 57.362 56.100 -0.001 0.000 0.960 66 R CB -0.268 30.031 30.300 -0.002 0.000 0.856 66 R HN 0.090 nan 8.270 nan 0.000 0.436 67 A N 1.079 123.900 122.820 0.001 0.000 1.933 67 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 67 A C 1.789 179.376 177.584 0.005 0.000 1.175 67 A CA 1.669 53.708 52.037 0.003 0.000 0.628 67 A CB -0.374 18.627 19.000 0.003 0.000 0.814 67 A HN 0.185 nan 8.150 nan 0.000 0.444 68 D N -0.103 120.300 120.400 0.004 0.000 2.117 68 D HA -0.011 4.629 4.640 -0.000 0.000 0.198 68 D C 2.112 178.416 176.300 0.007 0.000 0.982 68 D CA 1.390 55.394 54.000 0.006 0.000 0.828 68 D CB -0.188 40.615 40.800 0.005 0.000 0.967 68 D HN 0.329 nan 8.370 nan 0.000 0.464 69 A N 0.181 123.004 122.820 0.006 0.000 1.969 69 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 69 A C 2.169 179.758 177.584 0.008 0.000 1.169 69 A CA 0.874 52.915 52.037 0.006 0.000 0.635 69 A CB -0.615 18.387 19.000 0.003 0.000 0.810 69 A HN 0.329 nan 8.150 nan 0.000 0.445 70 L N 0.304 121.531 121.223 0.007 0.000 2.017 70 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 70 L C 2.678 179.558 176.870 0.018 0.000 1.073 70 L CA 2.742 57.587 54.840 0.009 0.000 0.745 70 L CB -0.674 41.388 42.059 0.005 0.000 0.894 70 L HN 0.618 nan 8.230 nan 0.000 0.432 71 Q N -0.414 119.396 119.800 0.017 0.000 2.167 71 Q HA -0.060 4.279 4.340 -0.000 0.000 0.202 71 Q C 2.005 178.021 176.000 0.027 0.000 0.970 71 Q CA 1.790 57.606 55.803 0.022 0.000 0.855 71 Q CB -1.069 27.679 28.738 0.016 0.000 0.911 71 Q HN 0.427 nan 8.270 nan 0.000 0.438 72 A N 1.121 123.955 122.820 0.022 0.000 1.898 72 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 72 A C 2.407 180.012 177.584 0.035 0.000 1.181 72 A CA 1.393 53.444 52.037 0.025 0.000 0.620 72 A CB -1.376 17.635 19.000 0.018 0.000 0.819 72 A HN 0.550 nan 8.150 nan 0.000 0.442 73 G N -0.592 108.228 108.800 0.035 0.000 2.408 73 G HA2 0.061 4.021 3.960 -0.000 0.000 0.217 73 G HA3 0.061 4.021 3.960 -0.000 0.000 0.217 73 G C 1.701 176.653 174.900 0.086 0.000 1.150 73 G CA 1.279 46.406 45.100 0.046 0.000 0.776 73 G HN 0.751 nan 8.290 nan 0.000 0.542 74 A N 0.594 123.463 122.820 0.082 0.000 1.933 74 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 74 A C 2.611 180.266 177.584 0.119 0.000 1.175 74 A CA 2.224 54.338 52.037 0.127 0.000 0.628 74 A CB -0.771 18.281 19.000 0.087 0.000 0.814 74 A HN 0.395 nan 8.150 nan 0.000 0.444 75 S N -1.132 114.610 115.700 0.070 0.000 2.382 75 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 75 S C 2.189 176.818 174.600 0.049 0.000 1.027 75 S CA 1.529 59.755 58.200 0.043 0.000 0.991 75 S CB -0.343 62.874 63.200 0.028 0.000 0.823 75 S HN 0.571 nan 8.310 nan 0.000 0.469 76 Q N -0.121 119.724 119.800 0.075 0.000 2.079 76 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 76 Q C 1.847 177.922 176.000 0.125 0.000 0.974 76 Q CA 1.132 56.984 55.803 0.081 0.000 0.840 76 Q CB -0.738 28.049 28.738 0.083 0.000 0.898 76 Q HN 0.683 nan 8.270 nan 0.000 0.430 77 F N 2.086 122.036 119.950 -0.000 0.000 2.134 77 F HA -0.145 4.381 4.527 -0.000 0.000 0.299 77 F C 2.254 178.052 175.800 -0.002 0.000 1.097 77 F CA 1.608 59.607 58.000 -0.001 0.000 1.264 77 F CB -0.257 38.740 39.000 -0.004 0.000 1.001 77 F HN 0.169 nan 8.300 nan 0.000 0.479 78 E N -0.635 119.472 120.200 -0.155 0.000 2.085 78 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 78 E C 1.974 178.453 176.600 -0.201 0.000 0.994 78 E CA 1.958 58.210 56.400 -0.246 0.000 0.801 78 E CB -0.201 29.441 29.700 -0.096 0.000 0.743 78 E HN 0.396 nan 8.360 nan 0.000 0.453 79 T N 0.030 114.524 114.554 -0.101 0.000 2.746 79 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 79 T C 2.069 176.723 174.700 -0.076 0.000 1.039 79 T CA 1.313 63.373 62.100 -0.066 0.000 1.142 79 T CB -0.195 68.660 68.868 -0.022 0.000 0.866 79 T HN 0.092 nan 8.240 nan 0.000 0.444 80 S N 1.351 117.008 115.700 -0.071 0.000 2.368 80 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 80 S C 2.576 177.113 174.600 -0.106 0.000 1.030 80 S CA 0.959 59.136 58.200 -0.038 0.000 0.999 80 S CB -0.538 62.695 63.200 0.056 0.000 0.844 80 S HN 0.586 nan 8.310 nan 0.000 0.459 81 A N 1.549 124.189 122.820 -0.299 0.000 1.933 81 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 81 A C 2.344 179.826 177.584 -0.169 0.000 1.175 81 A CA 1.702 53.547 52.037 -0.319 0.000 0.628 81 A CB -1.037 17.595 19.000 -0.615 0.000 0.814 81 A HN 0.515 nan 8.150 nan 0.000 0.444 82 A N -0.156 122.574 122.820 -0.150 0.000 1.933 82 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 82 A C 2.104 179.668 177.584 -0.033 0.000 1.175 82 A CA 1.773 53.759 52.037 -0.084 0.000 0.628 82 A CB -0.404 18.553 19.000 -0.071 0.000 0.814 82 A HN 0.550 nan 8.150 nan 0.000 0.444 83 K N -0.404 119.980 120.400 -0.026 0.000 2.097 83 K HA 0.003 4.322 4.320 -0.000 0.000 0.205 83 K C 1.829 178.446 176.600 0.028 0.000 1.050 83 K CA 1.163 57.449 56.287 -0.001 0.000 0.938 83 K CB -0.348 32.154 32.500 0.002 0.000 0.718 83 K HN 0.462 nan 8.250 nan 0.000 0.442 84 L N 1.240 122.498 121.223 0.058 0.000 2.046 84 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 84 L C 2.660 179.648 176.870 0.196 0.000 1.077 84 L CA 1.306 56.255 54.840 0.181 0.000 0.747 84 L CB -0.407 41.744 42.059 0.154 0.000 0.896 84 L HN 0.196 nan 8.230 nan 0.000 0.432 85 K N 0.488 120.940 120.400 0.087 0.000 2.026 85 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 85 K C 2.274 178.981 176.600 0.178 0.000 1.048 85 K CA 1.381 57.728 56.287 0.100 0.000 0.929 85 K CB -0.021 32.464 32.500 -0.025 0.000 0.713 85 K HN 0.191 nan 8.250 nan 0.000 0.439 86 R N 0.385 120.945 120.500 0.101 0.000 2.120 86 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 86 R C 2.367 178.674 176.300 0.012 0.000 1.123 86 R CA 1.442 57.589 56.100 0.078 0.000 0.975 86 R CB -0.075 30.245 30.300 0.033 0.000 0.866 86 R HN 0.229 nan 8.270 nan 0.000 0.446 87 K N -0.472 119.888 120.400 -0.068 0.000 2.211 87 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 87 K C 0.818 177.173 176.600 -0.408 0.000 1.052 87 K CA 1.010 57.113 56.287 -0.307 0.000 0.973 87 K CB 0.310 32.494 32.500 -0.527 0.000 0.766 87 K HN 0.164 nan 8.250 nan 0.000 0.466 88 Y N -1.822 118.537 120.300 0.099 0.000 2.430 88 Y HA 0.131 4.681 4.550 -0.000 0.000 0.248 88 Y C 0.609 176.627 175.900 0.196 0.000 1.108 88 Y CA -1.103 57.064 58.100 0.113 0.000 1.264 88 Y CB 0.355 38.866 38.460 0.085 0.000 1.172 88 Y HN 0.122 nan 8.280 nan 0.000 0.520 89 W N 0.000 121.366 121.300 0.110 0.000 2.388 89 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 89 W CA 0.000 57.385 57.345 0.067 0.000 1.226 89 W CB 0.000 29.487 29.460 0.044 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535