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 1k61_1_D DATA FIRST_RESID 132 DATA SEQUENCE RGHRFTKENV RILESWFAKN IENPYLDTKG LENLMKNTSL SRIQIKNWVS DATA SEQUENCE NRRRKEKT 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 132 R HA 0.000 nan 4.340 nan 0.000 0.208 132 R C 0.000 176.383 176.300 0.139 0.000 0.893 132 R CA 0.000 56.205 56.100 0.174 0.000 0.921 132 R CB 0.000 30.352 30.300 0.086 0.000 0.687 133 G N 2.028 110.882 108.800 0.089 0.000 2.258 133 G HA2 -0.301 3.659 3.960 0.000 0.000 0.274 133 G HA3 -0.301 3.659 3.960 0.000 0.000 0.274 133 G C -0.454 174.387 174.900 -0.099 0.000 1.021 133 G CA 1.119 46.209 45.100 -0.016 0.000 0.798 133 G HN 0.739 nan 8.290 nan 0.000 0.507 134 H N -1.067 118.007 119.070 0.008 0.000 2.547 134 H HA 0.594 5.150 4.556 0.000 0.000 0.362 134 H C 0.993 176.300 175.328 -0.036 0.000 1.181 134 H CA -0.484 55.565 56.048 0.001 0.000 1.376 134 H CB 0.511 30.295 29.762 0.036 0.000 1.488 134 H HN 0.237 nan 8.280 nan 0.000 0.583 135 R N 1.128 121.669 120.500 0.067 0.000 2.585 135 R HA 0.018 4.358 4.340 0.000 0.000 0.275 135 R C -0.687 175.687 176.300 0.122 0.000 1.018 135 R CA 0.180 56.276 56.100 -0.007 0.000 1.072 135 R CB -0.146 30.174 30.300 0.033 0.000 0.953 135 R HN 0.322 nan 8.270 nan 0.000 0.419 136 F N 0.868 120.863 119.950 0.075 0.000 2.444 136 F HA 0.113 4.640 4.527 0.000 0.000 0.331 136 F C 1.296 177.109 175.800 0.021 0.000 1.167 136 F CA -0.675 57.345 58.000 0.035 0.000 1.262 136 F CB 0.033 39.031 39.000 -0.002 0.000 1.196 136 F HN 0.531 nan 8.300 nan 0.000 0.583 137 T N -1.592 113.084 114.554 0.204 0.000 2.856 137 T HA 0.333 4.683 4.350 0.000 0.000 0.306 137 T C 1.147 175.896 174.700 0.082 0.000 1.062 137 T CA -0.159 62.000 62.100 0.099 0.000 1.083 137 T CB 0.744 69.635 68.868 0.039 0.000 0.984 137 T HN 0.752 nan 8.240 nan 0.000 0.542 138 K N 0.827 121.262 120.400 0.059 0.000 2.063 138 K HA -0.155 4.165 4.320 0.000 0.000 0.208 138 K C 2.092 178.707 176.600 0.026 0.000 1.048 138 K CA 2.233 58.550 56.287 0.049 0.000 0.928 138 K CB -1.379 31.144 32.500 0.038 0.000 0.713 138 K HN 0.886 nan 8.250 nan 0.000 0.442 139 E N 0.929 121.133 120.200 0.007 0.000 2.051 139 E HA -0.141 4.209 4.350 0.000 0.000 0.192 139 E C 1.958 178.529 176.600 -0.049 0.000 0.991 139 E CA 1.983 58.373 56.400 -0.017 0.000 0.799 139 E CB -0.439 29.248 29.700 -0.023 0.000 0.748 139 E HN 0.765 nan 8.360 nan 0.000 0.449 140 N N -0.867 117.790 118.700 -0.071 0.000 2.142 140 N HA -0.127 4.613 4.740 0.000 0.000 0.186 140 N C 1.751 177.148 175.510 -0.188 0.000 1.023 140 N CA 1.142 54.094 53.050 -0.164 0.000 0.852 140 N CB 0.115 38.457 38.487 -0.242 0.000 0.998 140 N HN 0.015 nan 8.380 nan 0.000 0.424 141 V N 1.516 121.390 119.914 -0.067 0.000 2.332 141 V HA -0.247 3.873 4.120 0.000 0.000 0.248 141 V C 2.378 178.443 176.094 -0.049 0.000 1.055 141 V CA 1.523 63.800 62.300 -0.038 0.000 1.038 141 V CB -0.571 31.326 31.823 0.124 0.000 0.651 141 V HN 0.322 nan 8.190 nan 0.000 0.450 142 R N 0.050 120.541 120.500 -0.015 0.000 2.080 142 R HA -0.179 4.161 4.340 0.000 0.000 0.236 142 R C 2.313 178.604 176.300 -0.014 0.000 1.137 142 R CA 2.202 58.307 56.100 0.007 0.000 0.943 142 R CB -0.393 29.912 30.300 0.008 0.000 0.846 142 R HN 0.467 nan 8.270 nan 0.000 0.431 143 I N 0.995 121.528 120.570 -0.061 0.000 2.163 143 I HA -0.337 3.833 4.170 0.000 0.000 0.243 143 I C 2.340 178.414 176.117 -0.071 0.000 1.085 143 I CA 1.323 62.587 61.300 -0.060 0.000 1.347 143 I CB -0.269 37.671 38.000 -0.100 0.000 1.044 143 I HN 0.247 nan 8.210 nan 0.000 0.408 144 L N 0.070 121.136 121.223 -0.262 0.000 2.046 144 L HA -0.218 4.122 4.340 0.000 0.000 0.208 144 L C 2.609 179.439 176.870 -0.066 0.000 1.077 144 L CA 1.213 55.774 54.840 -0.465 0.000 0.747 144 L CB -0.507 40.665 42.059 -1.478 0.000 0.896 144 L HN 0.184 nan 8.230 nan 0.000 0.432 145 E N -0.307 119.919 120.200 0.044 0.000 2.110 145 E HA -0.206 4.144 4.350 0.000 0.000 0.193 145 E C 2.374 179.144 176.600 0.283 0.000 0.988 145 E CA 1.425 58.018 56.400 0.323 0.000 0.804 145 E CB -0.166 29.677 29.700 0.238 0.000 0.745 145 E HN 0.252 nan 8.360 nan 0.000 0.458 146 S N -1.050 114.756 115.700 0.176 0.000 2.368 146 S HA -0.175 4.295 4.470 0.000 0.000 0.225 146 S C 1.782 176.481 174.600 0.166 0.000 1.030 146 S CA 1.429 59.712 58.200 0.139 0.000 0.999 146 S CB -0.604 62.651 63.200 0.093 0.000 0.844 146 S HN 0.591 nan 8.310 nan 0.000 0.459 147 W N 0.895 122.239 121.300 0.074 0.000 2.358 147 W HA -0.082 4.578 4.660 -0.000 0.000 0.303 147 W C 1.848 178.451 176.519 0.141 0.000 1.208 147 W CA 1.440 58.833 57.345 0.080 0.000 1.274 147 W CB -0.770 28.726 29.460 0.060 0.000 1.138 147 W HN 0.384 nan 8.180 nan 0.000 0.515 148 F N 1.168 121.267 119.950 0.248 0.000 2.102 148 F HA -0.187 4.341 4.527 0.000 0.000 0.298 148 F C 2.449 178.154 175.800 -0.158 0.000 1.105 148 F CA 2.892 60.930 58.000 0.063 0.000 1.239 148 F CB -0.969 38.270 39.000 0.399 0.000 0.991 148 F HN -0.057 nan 8.300 nan 0.000 0.474 149 A N 0.347 123.240 122.820 0.122 0.000 1.917 149 A HA -0.276 4.044 4.320 0.000 0.000 0.219 149 A C 2.226 179.701 177.584 -0.182 0.000 1.182 149 A CA 2.801 54.840 52.037 0.004 0.000 0.633 149 A CB -1.519 17.521 19.000 0.066 0.000 0.819 149 A HN 0.417 nan 8.150 nan 0.000 0.448 150 K N -0.372 119.880 120.400 -0.247 0.000 2.365 150 K HA -0.009 4.311 4.320 0.000 0.000 0.199 150 K C 1.133 177.466 176.600 -0.444 0.000 1.045 150 K CA 1.354 57.465 56.287 -0.294 0.000 0.962 150 K CB -0.641 31.709 32.500 -0.251 0.000 0.759 150 K HN 0.681 nan 8.250 nan 0.000 0.469 151 N N -0.374 117.897 118.700 -0.715 0.000 2.282 151 N HA 0.087 4.827 4.740 0.000 0.000 0.240 151 N C 0.863 175.944 175.510 -0.715 0.000 1.182 151 N CA 0.006 52.592 53.050 -0.773 0.000 0.874 151 N CB 0.631 38.337 38.487 -1.302 0.000 1.126 151 N HN 0.255 nan 8.380 nan 0.000 0.516 152 I N 2.963 123.158 120.570 -0.625 0.000 2.185 152 I HA -0.338 3.832 4.170 0.000 0.000 0.246 152 I C 2.411 178.311 176.117 -0.362 0.000 1.088 152 I CA 2.134 63.091 61.300 -0.571 0.000 1.347 152 I CB -0.364 37.455 38.000 -0.302 0.000 1.041 152 I HN 0.271 nan 8.210 nan 0.000 0.415 153 E N -0.321 119.729 120.200 -0.249 0.000 2.085 153 E HA -0.226 4.124 4.350 0.000 0.000 0.194 153 E C 1.415 177.953 176.600 -0.103 0.000 0.994 153 E CA 1.690 58.006 56.400 -0.140 0.000 0.801 153 E CB -0.822 28.817 29.700 -0.101 0.000 0.743 153 E HN 0.642 nan 8.360 nan 0.000 0.453 154 N N -0.287 118.333 118.700 -0.134 0.000 2.752 154 N HA 0.191 4.931 4.740 0.000 0.000 0.260 154 N C -2.907 172.535 175.510 -0.113 0.000 1.562 154 N CA -1.746 51.312 53.050 0.012 0.000 0.788 154 N CB 1.838 40.389 38.487 0.105 0.000 1.192 154 N HN 0.029 nan 8.380 nan 0.000 0.503 155 P HA 0.059 nan 4.420 nan 0.000 0.235 155 P C -1.269 175.739 177.300 -0.487 0.000 1.720 155 P CA 0.342 63.118 63.100 -0.540 0.000 1.003 155 P CB -0.671 30.627 31.700 -0.669 0.000 1.968 156 Y N -0.373 120.122 120.300 0.324 0.000 2.470 156 Y HA 0.288 4.838 4.550 0.000 0.000 0.341 156 Y C 0.798 176.945 175.900 0.412 0.000 1.021 156 Y CA -1.283 57.009 58.100 0.320 0.000 1.025 156 Y CB 1.481 40.042 38.460 0.168 0.000 1.266 156 Y HN -0.080 nan 8.280 nan 0.000 0.448 157 L N 5.179 126.620 121.223 0.363 0.000 2.578 157 L HA 0.009 4.349 4.340 0.000 0.000 0.279 157 L C 0.340 177.334 176.870 0.206 0.000 1.227 157 L CA 0.489 55.415 54.840 0.144 0.000 0.900 157 L CB 0.044 42.070 42.059 -0.056 0.000 1.144 157 L HN 0.703 nan 8.230 nan 0.000 0.496 158 D N 1.148 121.685 120.400 0.230 0.000 2.549 158 D HA 0.205 4.845 4.640 0.000 0.000 0.270 158 D C 0.538 176.894 176.300 0.093 0.000 1.181 158 D CA -0.574 53.532 54.000 0.176 0.000 1.070 158 D CB 0.961 41.892 40.800 0.218 0.000 1.154 158 D HN 0.343 nan 8.370 nan 0.000 0.602 159 T N -0.386 114.212 114.554 0.075 0.000 2.698 159 T HA -0.097 4.253 4.350 0.000 0.000 0.260 159 T C 1.691 176.413 174.700 0.037 0.000 1.044 159 T CA 0.836 62.961 62.100 0.042 0.000 1.149 159 T CB -0.116 68.773 68.868 0.035 0.000 0.864 159 T HN 0.282 nan 8.240 nan 0.000 0.419 160 K N 0.841 121.275 120.400 0.057 0.000 2.009 160 K HA -0.064 4.256 4.320 0.000 0.000 0.210 160 K C 2.540 179.176 176.600 0.059 0.000 1.049 160 K CA 1.668 57.988 56.287 0.056 0.000 0.929 160 K CB -1.115 31.428 32.500 0.071 0.000 0.714 160 K HN 0.418 nan 8.250 nan 0.000 0.440 161 G N 1.790 110.659 108.800 0.116 0.000 2.491 161 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 161 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 161 G C 1.547 176.371 174.900 -0.127 0.000 1.180 161 G CA 1.022 46.176 45.100 0.090 0.000 0.774 161 G HN 0.300 nan 8.290 nan 0.000 0.562 162 L N 0.901 122.048 121.223 -0.126 0.000 2.042 162 L HA -0.059 4.281 4.340 0.000 0.000 0.210 162 L C 2.667 179.471 176.870 -0.110 0.000 1.076 162 L CA 2.308 57.055 54.840 -0.156 0.000 0.749 162 L CB -0.771 41.231 42.059 -0.096 0.000 0.893 162 L HN 0.450 nan 8.230 nan 0.000 0.432 163 E N -0.727 119.437 120.200 -0.060 0.000 2.047 163 E HA -0.185 4.165 4.350 0.000 0.000 0.191 163 E C 1.925 178.494 176.600 -0.052 0.000 0.987 163 E CA 1.197 57.569 56.400 -0.046 0.000 0.799 163 E CB -0.262 29.425 29.700 -0.021 0.000 0.752 163 E HN 0.579 nan 8.360 nan 0.000 0.449 164 N N 1.014 119.690 118.700 -0.039 0.000 2.084 164 N HA -0.127 4.614 4.740 0.000 0.000 0.190 164 N C 2.095 177.564 175.510 -0.068 0.000 1.030 164 N CA 0.895 53.926 53.050 -0.032 0.000 0.849 164 N CB -0.232 38.261 38.487 0.010 0.000 1.012 164 N HN 0.141 nan 8.380 nan 0.000 0.423 165 L N 0.869 122.021 121.223 -0.119 0.000 2.017 165 L HA -0.119 4.221 4.340 0.000 0.000 0.208 165 L C 2.562 179.334 176.870 -0.164 0.000 1.073 165 L CA 1.060 55.796 54.840 -0.173 0.000 0.745 165 L CB -0.365 41.518 42.059 -0.293 0.000 0.894 165 L HN 0.143 nan 8.230 nan 0.000 0.432 166 M N -0.508 119.005 119.600 -0.145 0.000 2.080 166 M HA -0.266 4.214 4.480 0.000 0.000 0.260 166 M C 2.327 178.565 176.300 -0.104 0.000 1.068 166 M CA 1.907 57.132 55.300 -0.125 0.000 1.109 166 M CB -0.379 32.164 32.600 -0.096 0.000 1.342 166 M HN 0.144 nan 8.290 nan 0.000 0.405 167 K N -0.054 120.297 120.400 -0.082 0.000 2.057 167 K HA -0.109 4.211 4.320 0.000 0.000 0.207 167 K C 1.603 178.161 176.600 -0.070 0.000 1.049 167 K CA 1.233 57.482 56.287 -0.064 0.000 0.931 167 K CB -0.244 32.228 32.500 -0.046 0.000 0.714 167 K HN 0.338 nan 8.250 nan 0.000 0.440 168 N N -0.032 118.621 118.700 -0.078 0.000 2.409 168 N HA -0.079 4.661 4.740 0.000 0.000 0.179 168 N C 1.670 177.117 175.510 -0.106 0.000 1.032 168 N CA 1.568 54.571 53.050 -0.078 0.000 0.898 168 N CB 0.159 38.606 38.487 -0.065 0.000 0.971 168 N HN 0.381 nan 8.380 nan 0.000 0.441 169 T N -4.330 110.138 114.554 -0.143 0.000 3.000 169 T HA 0.184 4.534 4.350 0.000 0.000 0.248 169 T C 0.787 175.381 174.700 -0.176 0.000 1.034 169 T CA 0.279 62.265 62.100 -0.189 0.000 1.060 169 T CB 0.231 68.928 68.868 -0.285 0.000 0.983 169 T HN -0.048 nan 8.240 nan 0.000 0.482 170 S N 0.539 116.152 115.700 -0.144 0.000 3.482 170 S HA -0.096 4.374 4.470 0.000 0.000 0.294 170 S C 0.002 174.518 174.600 -0.140 0.000 1.244 170 S CA 0.283 58.413 58.200 -0.117 0.000 0.911 170 S CB -2.146 60.998 63.200 -0.093 0.000 1.070 170 S HN 0.646 nan 8.310 nan 0.000 0.614 171 L N 1.791 122.897 121.223 -0.195 0.000 2.360 171 L HA 0.550 4.890 4.340 0.000 0.000 0.271 171 L C 1.065 177.851 176.870 -0.139 0.000 1.057 171 L CA -0.425 54.283 54.840 -0.221 0.000 0.803 171 L CB 1.304 43.127 42.059 -0.395 0.000 1.207 171 L HN 0.377 nan 8.230 nan 0.000 0.445 172 S N 1.350 116.999 115.700 -0.086 0.000 2.624 172 S HA 0.192 4.662 4.470 0.000 0.000 0.263 172 S C 1.008 175.579 174.600 -0.048 0.000 1.287 172 S CA -0.497 57.674 58.200 -0.050 0.000 0.990 172 S CB 1.189 64.381 63.200 -0.013 0.000 0.950 172 S HN 0.732 nan 8.310 nan 0.000 0.561 173 R N 0.045 120.523 120.500 -0.035 0.000 2.105 173 R HA -0.057 4.283 4.340 0.000 0.000 0.239 173 R C 1.951 178.251 176.300 -0.001 0.000 1.135 173 R CA 1.744 57.825 56.100 -0.032 0.000 0.967 173 R CB -0.546 29.741 30.300 -0.022 0.000 0.861 173 R HN 0.844 nan 8.270 nan 0.000 0.442 174 I N 0.555 121.137 120.570 0.020 0.000 2.286 174 I HA -0.246 3.924 4.170 0.000 0.000 0.245 174 I C 2.455 178.624 176.117 0.087 0.000 1.104 174 I CA 1.221 62.550 61.300 0.049 0.000 1.397 174 I CB -0.213 37.815 38.000 0.046 0.000 1.072 174 I HN 0.302 nan 8.210 nan 0.000 0.417 175 Q N 0.574 120.430 119.800 0.094 0.000 2.084 175 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 175 Q C 2.343 178.477 176.000 0.224 0.000 0.978 175 Q CA 1.602 57.520 55.803 0.192 0.000 0.844 175 Q CB -0.087 28.742 28.738 0.152 0.000 0.898 175 Q HN 0.538 nan 8.270 nan 0.000 0.426 176 I N 0.578 121.192 120.570 0.073 0.000 2.252 176 I HA -0.261 3.909 4.170 0.000 0.000 0.245 176 I C 2.496 178.702 176.117 0.149 0.000 1.102 176 I CA 0.994 62.326 61.300 0.054 0.000 1.385 176 I CB -0.273 37.659 38.000 -0.112 0.000 1.064 176 I HN 0.145 nan 8.210 nan 0.000 0.414 177 K N 1.176 121.635 120.400 0.097 0.000 2.063 177 K HA -0.213 4.107 4.320 0.000 0.000 0.208 177 K C 1.953 178.648 176.600 0.159 0.000 1.048 177 K CA 1.662 58.015 56.287 0.110 0.000 0.928 177 K CB -0.045 32.502 32.500 0.078 0.000 0.713 177 K HN 0.262 nan 8.250 nan 0.000 0.442 178 N N 0.140 118.941 118.700 0.168 0.000 2.120 178 N HA -0.195 4.545 4.740 0.000 0.000 0.188 178 N C 1.404 177.017 175.510 0.171 0.000 1.024 178 N CA 1.321 54.459 53.050 0.146 0.000 0.852 178 N CB -0.449 38.119 38.487 0.135 0.000 1.003 178 N HN 0.386 nan 8.380 nan 0.000 0.424 179 W N 1.858 123.223 121.300 0.109 0.000 2.355 179 W HA -0.143 4.517 4.660 -0.000 0.000 0.309 179 W C 2.056 178.617 176.519 0.071 0.000 1.206 179 W CA 1.098 58.512 57.345 0.115 0.000 1.284 179 W CB -0.362 29.249 29.460 0.251 0.000 1.145 179 W HN -0.234 nan 8.180 nan 0.000 0.502 180 V N 0.031 120.199 119.914 0.423 0.000 2.343 180 V HA -0.337 3.783 4.120 0.000 0.000 0.247 180 V C 2.479 178.620 176.094 0.078 0.000 1.051 180 V CA 2.140 64.636 62.300 0.327 0.000 1.036 180 V CB -1.410 30.657 31.823 0.406 0.000 0.654 180 V HN 0.340 nan 8.190 nan 0.000 0.451 181 S N 0.606 116.352 115.700 0.076 0.000 2.353 181 S HA -0.294 4.176 4.470 0.000 0.000 0.222 181 S C 1.993 176.548 174.600 -0.076 0.000 1.035 181 S CA 2.315 60.537 58.200 0.037 0.000 1.025 181 S CB -0.574 62.661 63.200 0.059 0.000 0.902 181 S HN 0.659 nan 8.310 nan 0.000 0.440 182 N N 0.742 119.347 118.700 -0.158 0.000 2.223 182 N HA -0.074 4.666 4.740 0.000 0.000 0.185 182 N C 1.794 177.062 175.510 -0.402 0.000 1.016 182 N CA 1.078 53.978 53.050 -0.249 0.000 0.863 182 N CB -0.287 38.035 38.487 -0.274 0.000 0.983 182 N HN 0.285 nan 8.380 nan 0.000 0.429 183 R N 0.734 120.864 120.500 -0.618 0.000 2.115 183 R HA 0.187 4.527 4.340 0.000 0.000 0.226 183 R C 1.953 177.925 176.300 -0.545 0.000 1.100 183 R CA 1.149 56.725 56.100 -0.874 0.000 0.980 183 R CB -0.174 29.219 30.300 -1.512 0.000 0.875 183 R HN 0.207 nan 8.270 nan 0.000 0.445 184 R N 0.070 120.444 120.500 -0.211 0.000 2.081 184 R HA -0.127 4.213 4.340 0.000 0.000 0.235 184 R C 2.264 178.541 176.300 -0.039 0.000 1.131 184 R CA 1.864 57.972 56.100 0.014 0.000 0.960 184 R CB -0.327 30.003 30.300 0.050 0.000 0.856 184 R HN 0.346 nan 8.270 nan 0.000 0.436 185 R N 1.103 121.552 120.500 -0.085 0.000 2.092 185 R HA -0.068 4.272 4.340 0.000 0.000 0.231 185 R C 1.692 177.939 176.300 -0.089 0.000 1.119 185 R CA 1.358 57.417 56.100 -0.067 0.000 0.970 185 R CB -0.227 30.031 30.300 -0.070 0.000 0.864 185 R HN 0.038 nan 8.270 nan 0.000 0.440 186 K N 0.361 120.668 120.400 -0.155 0.000 2.209 186 K HA -0.137 4.183 4.320 0.000 0.000 0.204 186 K C 1.704 178.240 176.600 -0.107 0.000 1.048 186 K CA 1.363 57.558 56.287 -0.153 0.000 0.940 186 K CB 0.037 32.396 32.500 -0.235 0.000 0.729 186 K HN 0.140 nan 8.250 nan 0.000 0.451 187 E N 0.892 121.039 120.200 -0.088 0.000 2.418 187 E HA -0.111 4.239 4.350 0.000 0.000 0.197 187 E C 1.468 178.072 176.600 0.008 0.000 1.026 187 E CA 1.143 57.540 56.400 -0.006 0.000 0.862 187 E CB 0.205 29.968 29.700 0.105 0.000 0.799 187 E HN 0.242 nan 8.360 nan 0.000 0.518 188 K N -1.188 119.207 120.400 -0.008 0.000 2.438 188 K HA 0.398 4.718 4.320 0.000 0.000 0.206 188 K C 0.874 177.467 176.600 -0.011 0.000 1.081 188 K CA 0.734 57.021 56.287 -0.001 0.000 1.053 188 K CB -0.126 32.379 32.500 0.008 0.000 0.908 188 K HN 0.255 nan 8.250 nan 0.000 0.556 189 T N 0.000 114.539 114.554 -0.025 0.000 3.816 189 T HA 0.000 4.350 4.350 0.000 0.000 0.228 189 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 189 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658