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 1apl_1_C DATA FIRST_RESID 131 DATA SEQUENCE YRGHRFTKEN VRILESWFAK NIENPYLDTK GLENLMKNTS LSRIQIKNWV DATA SEQUENCE SNRRRKEKT 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 131 Y HA 0.000 nan 4.550 nan 0.000 0.201 131 Y C 0.000 175.915 175.900 0.024 0.000 1.272 131 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 131 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 132 R N 1.691 122.207 120.500 0.027 0.000 4.091 132 R HA 0.790 5.130 4.340 0.000 0.000 0.252 132 R C 0.162 176.478 176.300 0.026 0.000 0.962 132 R CA 0.009 56.127 56.100 0.030 0.000 0.763 132 R CB 1.211 31.538 30.300 0.043 0.000 1.819 132 R HN 1.918 nan 8.270 nan 0.000 0.382 133 G N -2.463 106.358 108.800 0.034 0.000 2.570 133 G HA2 0.469 4.429 3.960 0.000 0.000 0.310 133 G HA3 0.469 4.429 3.960 0.000 0.000 0.310 133 G C -1.344 173.583 174.900 0.045 0.000 1.266 133 G CA 0.471 45.586 45.100 0.024 0.000 0.825 133 G HN 1.497 nan 8.290 nan 0.000 0.483 134 H N -1.362 117.729 119.070 0.035 0.000 4.335 134 H HA 0.216 4.772 4.556 0.000 0.000 0.315 134 H C 0.398 175.781 175.328 0.092 0.000 0.749 134 H CA 0.650 56.733 56.048 0.059 0.000 0.894 134 H CB -1.275 28.535 29.762 0.080 0.000 1.190 134 H HN 0.930 nan 8.280 nan 0.000 0.331 135 R N 1.444 121.981 120.500 0.061 0.000 2.590 135 R HA 0.539 4.879 4.340 0.000 0.000 0.274 135 R C 0.328 176.754 176.300 0.210 0.000 1.061 135 R CA -0.434 55.694 56.100 0.046 0.000 1.081 135 R CB -0.018 30.294 30.300 0.020 0.000 0.984 135 R HN 0.540 nan 8.270 nan 0.000 0.448 136 F N 0.195 120.153 119.950 0.014 0.000 2.389 136 F HA 0.183 4.710 4.527 0.000 0.000 0.337 136 F C 1.233 177.019 175.800 -0.023 0.000 1.112 136 F CA -1.074 56.915 58.000 -0.019 0.000 1.192 136 F CB 0.025 38.989 39.000 -0.060 0.000 1.185 136 F HN 0.330 nan 8.300 nan 0.000 0.552 137 T N 2.477 117.129 114.554 0.163 0.000 2.867 137 T HA 0.065 4.415 4.350 0.000 0.000 0.290 137 T C 1.511 176.246 174.700 0.059 0.000 1.025 137 T CA 0.869 63.014 62.100 0.074 0.000 1.146 137 T CB 0.348 69.234 68.868 0.029 0.000 1.024 137 T HN 0.820 nan 8.240 nan 0.000 0.519 138 K N 3.729 124.152 120.400 0.039 0.000 2.097 138 K HA -0.275 4.045 4.320 0.000 0.000 0.214 138 K C 2.007 178.616 176.600 0.015 0.000 1.052 138 K CA 2.679 58.982 56.287 0.027 0.000 0.932 138 K CB -1.232 31.280 32.500 0.020 0.000 0.716 138 K HN 0.900 nan 8.250 nan 0.000 0.455 139 E N 0.180 120.383 120.200 0.006 0.000 2.118 139 E HA -0.205 4.145 4.350 0.000 0.000 0.195 139 E C 2.062 178.650 176.600 -0.020 0.000 0.992 139 E CA 1.528 57.925 56.400 -0.006 0.000 0.804 139 E CB -0.192 29.502 29.700 -0.011 0.000 0.741 139 E HN 0.814 nan 8.360 nan 0.000 0.458 140 N N -0.535 118.152 118.700 -0.021 0.000 2.092 140 N HA -0.129 4.611 4.740 0.000 0.000 0.189 140 N C 1.828 177.287 175.510 -0.084 0.000 1.040 140 N CA 1.233 54.251 53.050 -0.054 0.000 0.845 140 N CB 0.065 38.530 38.487 -0.036 0.000 1.017 140 N HN -0.036 nan 8.380 nan 0.000 0.426 141 V N 1.547 121.441 119.914 -0.033 0.000 2.867 141 V HA -0.162 3.958 4.120 0.000 0.000 0.260 141 V C 2.074 178.141 176.094 -0.045 0.000 1.099 141 V CA 1.403 63.654 62.300 -0.081 0.000 1.122 141 V CB -0.582 31.256 31.823 0.024 0.000 0.708 141 V HN 0.248 nan 8.190 nan 0.000 0.490 142 R N -0.142 120.347 120.500 -0.018 0.000 2.062 142 R HA -0.014 4.326 4.340 0.000 0.000 0.229 142 R C 2.197 178.497 176.300 0.000 0.000 1.128 142 R CA 1.554 57.658 56.100 0.008 0.000 0.960 142 R CB -0.287 30.020 30.300 0.012 0.000 0.855 142 R HN 0.453 nan 8.270 nan 0.000 0.432 143 I N 0.606 121.157 120.570 -0.032 0.000 2.286 143 I HA -0.226 3.944 4.170 0.000 0.000 0.245 143 I C 2.101 178.214 176.117 -0.005 0.000 1.104 143 I CA 1.052 62.349 61.300 -0.005 0.000 1.397 143 I CB -0.296 37.690 38.000 -0.023 0.000 1.072 143 I HN 0.095 nan 8.210 nan 0.000 0.417 144 L N 0.438 121.549 121.223 -0.186 0.000 2.042 144 L HA -0.205 4.135 4.340 0.000 0.000 0.210 144 L C 2.732 179.607 176.870 0.008 0.000 1.076 144 L CA 1.302 55.919 54.840 -0.372 0.000 0.749 144 L CB -0.610 40.671 42.059 -1.297 0.000 0.893 144 L HN 0.273 nan 8.230 nan 0.000 0.432 145 E N -0.079 120.180 120.200 0.098 0.000 2.110 145 E HA -0.187 4.163 4.350 0.000 0.000 0.193 145 E C 2.396 179.171 176.600 0.292 0.000 0.988 145 E CA 1.584 58.198 56.400 0.356 0.000 0.804 145 E CB -0.152 29.687 29.700 0.232 0.000 0.745 145 E HN 0.540 nan 8.360 nan 0.000 0.458 146 S N -0.075 115.745 115.700 0.199 0.000 2.368 146 S HA -0.193 4.277 4.470 0.000 0.000 0.225 146 S C 1.925 176.645 174.600 0.200 0.000 1.030 146 S CA 1.153 59.452 58.200 0.165 0.000 0.999 146 S CB -0.713 62.558 63.200 0.119 0.000 0.844 146 S HN 0.454 nan 8.310 nan 0.000 0.459 147 W N 1.222 122.596 121.300 0.125 0.000 2.378 147 W HA 0.018 4.678 4.660 -0.000 0.000 0.313 147 W C 1.975 178.613 176.519 0.199 0.000 1.197 147 W CA 1.160 58.581 57.345 0.127 0.000 1.304 147 W CB -0.842 28.686 29.460 0.113 0.000 1.148 147 W HN 0.285 nan 8.180 nan 0.000 0.494 148 F N 1.186 121.316 119.950 0.300 0.000 2.161 148 F HA -0.157 4.370 4.527 0.001 0.000 0.300 148 F C 2.233 177.951 175.800 -0.137 0.000 1.089 148 F CA 2.462 60.483 58.000 0.034 0.000 1.282 148 F CB -0.889 38.294 39.000 0.306 0.000 1.010 148 F HN -0.029 nan 8.300 nan 0.000 0.485 149 A N 0.309 123.267 122.820 0.230 0.000 1.854 149 A HA -0.094 4.226 4.320 0.000 0.000 0.214 149 A C 2.297 179.854 177.584 -0.045 0.000 1.192 149 A CA 2.162 54.268 52.037 0.116 0.000 0.611 149 A CB -1.403 17.659 19.000 0.104 0.000 0.832 149 A HN 0.318 nan 8.150 nan 0.000 0.442 150 K N -0.100 120.244 120.400 -0.092 0.000 2.360 150 K HA -0.122 4.198 4.320 0.000 0.000 0.201 150 K C 0.821 177.251 176.600 -0.283 0.000 1.046 150 K CA 1.837 58.037 56.287 -0.146 0.000 0.940 150 K CB -1.005 31.425 32.500 -0.116 0.000 0.748 150 K HN 0.675 nan 8.250 nan 0.000 0.465 151 N N -0.285 118.126 118.700 -0.481 0.000 2.535 151 N HA 0.243 4.983 4.740 0.000 0.000 0.294 151 N C 0.281 175.477 175.510 -0.524 0.000 1.408 151 N CA -0.236 52.458 53.050 -0.594 0.000 0.927 151 N CB 0.499 38.319 38.487 -1.111 0.000 1.276 151 N HN 0.324 nan 8.380 nan 0.000 0.505 152 I N 0.011 120.391 120.570 -0.317 0.000 2.830 152 I HA -0.139 4.031 4.170 0.000 0.000 0.263 152 I C 2.299 178.287 176.117 -0.215 0.000 1.230 152 I CA 0.794 61.928 61.300 -0.277 0.000 1.480 152 I CB -0.410 37.549 38.000 -0.068 0.000 1.095 152 I HN 0.279 nan 8.210 nan 0.000 0.455 153 E N 1.369 121.469 120.200 -0.166 0.000 2.204 153 E HA -0.169 4.181 4.350 0.000 0.000 0.194 153 E C 0.158 176.719 176.600 -0.064 0.000 0.989 153 E CA 0.978 57.321 56.400 -0.094 0.000 0.824 153 E CB -0.391 29.269 29.700 -0.067 0.000 0.756 153 E HN 0.534 nan 8.360 nan 0.000 0.477 154 N N 0.515 119.154 118.700 -0.103 0.000 2.946 154 N HA 0.101 4.841 4.740 0.000 0.000 0.213 154 N C -2.754 172.701 175.510 -0.092 0.000 1.440 154 N CA -1.014 52.044 53.050 0.012 0.000 0.745 154 N CB 1.376 39.906 38.487 0.070 0.000 1.471 154 N HN -0.154 nan 8.380 nan 0.000 0.569 155 P HA 0.187 nan 4.420 nan 0.000 0.220 155 P C -1.074 176.092 177.300 -0.224 0.000 1.778 155 P CA 0.090 62.848 63.100 -0.570 0.000 0.912 155 P CB -0.681 30.328 31.700 -1.152 0.000 1.861 156 Y N -0.155 120.251 120.300 0.177 0.000 2.393 156 Y HA 0.334 4.884 4.550 0.000 0.000 0.341 156 Y C 1.046 177.137 175.900 0.318 0.000 0.988 156 Y CA -1.113 57.118 58.100 0.217 0.000 1.078 156 Y CB 1.626 40.144 38.460 0.097 0.000 1.203 156 Y HN -0.089 nan 8.280 nan 0.000 0.453 157 L N 5.019 126.440 121.223 0.329 0.000 2.416 157 L HA 0.182 4.522 4.340 0.000 0.000 0.272 157 L C 0.094 177.049 176.870 0.143 0.000 1.161 157 L CA 0.042 54.960 54.840 0.130 0.000 0.845 157 L CB 0.176 42.181 42.059 -0.089 0.000 1.119 157 L HN 0.688 nan 8.230 nan 0.000 0.464 158 D N 0.294 120.772 120.400 0.130 0.000 2.450 158 D HA 0.225 4.865 4.640 0.000 0.000 0.238 158 D C 0.821 177.152 176.300 0.052 0.000 1.020 158 D CA -0.080 53.979 54.000 0.097 0.000 1.010 158 D CB 1.226 42.093 40.800 0.112 0.000 1.342 158 D HN 0.591 nan 8.370 nan 0.000 0.530 159 T N -1.110 113.467 114.554 0.039 0.000 2.567 159 T HA -0.364 3.986 4.350 0.000 0.000 0.261 159 T C 2.185 176.895 174.700 0.016 0.000 1.123 159 T CA 3.208 65.320 62.100 0.021 0.000 1.166 159 T CB -1.449 67.432 68.868 0.021 0.000 0.860 159 T HN 0.719 nan 8.240 nan 0.000 0.436 160 K N 1.600 122.018 120.400 0.030 0.000 2.057 160 K HA 0.208 4.528 4.320 0.000 0.000 0.207 160 K C 2.826 179.445 176.600 0.031 0.000 1.049 160 K CA 1.798 58.103 56.287 0.030 0.000 0.931 160 K CB -1.811 30.714 32.500 0.043 0.000 0.714 160 K HN 0.648 nan 8.250 nan 0.000 0.440 161 G N 0.853 109.688 108.800 0.058 0.000 2.553 161 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 161 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 161 G C 1.744 176.602 174.900 -0.071 0.000 1.195 161 G CA 1.159 46.297 45.100 0.064 0.000 0.779 161 G HN 0.422 nan 8.290 nan 0.000 0.577 162 L N 0.093 121.263 121.223 -0.088 0.000 2.046 162 L HA -0.062 4.278 4.340 0.000 0.000 0.208 162 L C 3.054 179.866 176.870 -0.096 0.000 1.077 162 L CA 1.407 56.169 54.840 -0.130 0.000 0.747 162 L CB -0.245 41.763 42.059 -0.084 0.000 0.896 162 L HN 0.313 nan 8.230 nan 0.000 0.432 163 E N -0.588 119.580 120.200 -0.053 0.000 2.150 163 E HA -0.235 4.115 4.350 0.000 0.000 0.193 163 E C 1.624 178.199 176.600 -0.041 0.000 0.985 163 E CA 1.217 57.592 56.400 -0.041 0.000 0.814 163 E CB -0.175 29.513 29.700 -0.020 0.000 0.752 163 E HN 0.511 nan 8.360 nan 0.000 0.466 164 N N 0.540 119.220 118.700 -0.033 0.000 2.300 164 N HA -0.023 4.717 4.740 0.000 0.000 0.179 164 N C 1.827 177.309 175.510 -0.048 0.000 1.016 164 N CA 0.309 53.346 53.050 -0.023 0.000 0.876 164 N CB 0.075 38.570 38.487 0.014 0.000 0.979 164 N HN 0.037 nan 8.380 nan 0.000 0.432 165 L N -0.272 120.894 121.223 -0.095 0.000 2.046 165 L HA -0.104 4.236 4.340 0.000 0.000 0.208 165 L C 2.299 179.101 176.870 -0.113 0.000 1.077 165 L CA 0.999 55.763 54.840 -0.128 0.000 0.747 165 L CB -0.242 41.679 42.059 -0.230 0.000 0.896 165 L HN 0.300 nan 8.230 nan 0.000 0.432 166 M N 0.063 119.600 119.600 -0.104 0.000 2.175 166 M HA -0.213 4.268 4.480 0.000 0.000 0.264 166 M C 2.641 178.898 176.300 -0.072 0.000 1.063 166 M CA 2.118 57.363 55.300 -0.091 0.000 1.119 166 M CB -0.111 32.443 32.600 -0.076 0.000 1.377 166 M HN 0.150 nan 8.290 nan 0.000 0.415 167 K N -0.228 120.138 120.400 -0.056 0.000 2.211 167 K HA -0.056 4.264 4.320 0.000 0.000 0.203 167 K C 1.215 177.788 176.600 -0.046 0.000 1.050 167 K CA 1.677 57.939 56.287 -0.043 0.000 0.945 167 K CB -0.988 31.495 32.500 -0.028 0.000 0.732 167 K HN 0.534 nan 8.250 nan 0.000 0.451 168 N N 0.712 119.380 118.700 -0.053 0.000 2.235 168 N HA 0.028 4.768 4.740 0.000 0.000 0.209 168 N C -0.371 175.096 175.510 -0.072 0.000 1.122 168 N CA 0.869 53.888 53.050 -0.051 0.000 0.845 168 N CB 0.934 39.399 38.487 -0.037 0.000 1.004 168 N HN 0.683 nan 8.380 nan 0.000 0.499 169 T N -3.062 111.436 114.554 -0.093 0.000 2.923 169 T HA 0.221 4.571 4.350 0.000 0.000 0.311 169 T C 0.463 175.086 174.700 -0.129 0.000 1.183 169 T CA -0.822 61.205 62.100 -0.120 0.000 1.020 169 T CB 1.452 70.221 68.868 -0.165 0.000 1.165 169 T HN -0.021 nan 8.240 nan 0.000 0.482 170 S N 1.834 117.451 115.700 -0.137 0.000 3.009 170 S HA 0.191 4.661 4.470 0.000 0.000 0.243 170 S C 0.344 174.824 174.600 -0.200 0.000 1.012 170 S CA -0.553 57.563 58.200 -0.140 0.000 1.113 170 S CB -0.822 62.308 63.200 -0.117 0.000 0.827 170 S HN 0.559 nan 8.310 nan 0.000 0.495 171 L N 2.896 123.976 121.223 -0.238 0.000 2.295 171 L HA 0.427 4.767 4.340 0.000 0.000 0.285 171 L C 0.544 177.300 176.870 -0.190 0.000 1.035 171 L CA -0.283 54.376 54.840 -0.303 0.000 0.806 171 L CB 1.132 42.938 42.059 -0.423 0.000 1.214 171 L HN 0.424 nan 8.230 nan 0.000 0.426 172 S N 3.093 118.699 115.700 -0.157 0.000 2.509 172 S HA 0.092 4.562 4.470 0.000 0.000 0.287 172 S C 1.378 175.932 174.600 -0.077 0.000 1.248 172 S CA -0.365 57.779 58.200 -0.094 0.000 1.089 172 S CB 0.424 63.585 63.200 -0.066 0.000 0.900 172 S HN 0.661 nan 8.310 nan 0.000 0.496 173 R N 1.444 121.905 120.500 -0.065 0.000 2.431 173 R HA -0.248 4.092 4.340 0.000 0.000 0.236 173 R C 1.632 177.921 176.300 -0.019 0.000 0.999 173 R CA 2.548 58.620 56.100 -0.046 0.000 0.876 173 R CB -0.562 29.717 30.300 -0.035 0.000 0.940 173 R HN 0.786 nan 8.270 nan 0.000 0.433 174 I N 0.773 121.339 120.570 -0.005 0.000 2.361 174 I HA -0.262 3.908 4.170 0.000 0.000 0.251 174 I C 2.260 178.409 176.117 0.052 0.000 1.133 174 I CA 1.538 62.852 61.300 0.023 0.000 1.413 174 I CB -0.986 37.028 38.000 0.024 0.000 1.073 174 I HN 0.415 nan 8.210 nan 0.000 0.424 175 Q N 0.280 120.104 119.800 0.040 0.000 2.119 175 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 175 Q C 2.353 178.443 176.000 0.151 0.000 0.972 175 Q CA 1.265 57.130 55.803 0.104 0.000 0.847 175 Q CB 0.043 28.774 28.738 -0.012 0.000 0.903 175 Q HN 0.500 nan 8.270 nan 0.000 0.433 176 I N 0.680 121.281 120.570 0.052 0.000 2.286 176 I HA -0.239 3.931 4.170 0.000 0.000 0.245 176 I C 2.069 178.256 176.117 0.117 0.000 1.104 176 I CA 1.078 62.417 61.300 0.065 0.000 1.397 176 I CB -0.302 37.661 38.000 -0.061 0.000 1.072 176 I HN 0.130 nan 8.210 nan 0.000 0.417 177 K N 1.060 121.502 120.400 0.071 0.000 2.097 177 K HA -0.165 4.155 4.320 0.000 0.000 0.206 177 K C 1.662 178.338 176.600 0.126 0.000 1.049 177 K CA 1.693 58.027 56.287 0.079 0.000 0.933 177 K CB -0.326 32.207 32.500 0.056 0.000 0.717 177 K HN 0.429 nan 8.250 nan 0.000 0.442 178 N N -0.524 118.265 118.700 0.148 0.000 2.409 178 N HA -0.127 4.613 4.740 0.000 0.000 0.179 178 N C 1.353 176.991 175.510 0.213 0.000 1.032 178 N CA 0.388 53.531 53.050 0.155 0.000 0.898 178 N CB 0.009 38.581 38.487 0.143 0.000 0.971 178 N HN 0.274 nan 8.380 nan 0.000 0.441 179 W N 1.168 122.527 121.300 0.098 0.000 2.413 179 W HA -0.060 4.600 4.660 -0.000 0.000 0.315 179 W C 1.852 178.427 176.519 0.094 0.000 1.186 179 W CA 0.737 58.136 57.345 0.091 0.000 1.326 179 W CB -0.534 29.017 29.460 0.152 0.000 1.153 179 W HN -0.271 nan 8.180 nan 0.000 0.489 180 V N 0.559 120.759 119.914 0.477 0.000 2.453 180 V HA -0.361 3.759 4.120 0.000 0.000 0.252 180 V C 2.475 178.669 176.094 0.166 0.000 1.068 180 V CA 2.185 64.711 62.300 0.377 0.000 1.070 180 V CB -1.386 30.627 31.823 0.317 0.000 0.664 180 V HN 0.385 nan 8.190 nan 0.000 0.461 181 S N 0.216 115.980 115.700 0.106 0.000 2.338 181 S HA -0.218 4.252 4.470 0.000 0.000 0.218 181 S C 1.991 176.581 174.600 -0.016 0.000 1.032 181 S CA 1.761 59.998 58.200 0.062 0.000 0.999 181 S CB -0.441 62.804 63.200 0.075 0.000 0.905 181 S HN 0.643 nan 8.310 nan 0.000 0.439 182 N N 1.348 120.003 118.700 -0.075 0.000 2.061 182 N HA -0.147 4.593 4.740 0.000 0.000 0.193 182 N C 1.907 177.246 175.510 -0.285 0.000 1.030 182 N CA 1.356 54.307 53.050 -0.164 0.000 0.856 182 N CB -0.678 37.691 38.487 -0.196 0.000 1.023 182 N HN 0.325 nan 8.380 nan 0.000 0.424 183 R N 1.710 121.923 120.500 -0.479 0.000 2.105 183 R HA 0.031 4.371 4.340 0.000 0.000 0.239 183 R C 2.071 178.153 176.300 -0.363 0.000 1.135 183 R CA 1.306 56.990 56.100 -0.693 0.000 0.967 183 R CB -0.261 29.381 30.300 -1.096 0.000 0.861 183 R HN 0.255 nan 8.270 nan 0.000 0.442 184 R N -0.597 119.905 120.500 0.004 0.000 2.075 184 R HA -0.034 4.306 4.340 0.000 0.000 0.232 184 R C 2.424 178.729 176.300 0.007 0.000 1.126 184 R CA 1.371 57.548 56.100 0.129 0.000 0.963 184 R CB -0.358 29.991 30.300 0.082 0.000 0.858 184 R HN 0.202 nan 8.270 nan 0.000 0.435 185 R N 1.270 121.744 120.500 -0.044 0.000 2.091 185 R HA -0.179 4.161 4.340 0.000 0.000 0.238 185 R C 2.214 178.468 176.300 -0.077 0.000 1.136 185 R CA 1.683 57.755 56.100 -0.047 0.000 0.959 185 R CB -0.064 30.202 30.300 -0.058 0.000 0.856 185 R HN 0.088 nan 8.270 nan 0.000 0.437 186 K N 0.473 120.785 120.400 -0.145 0.000 1.985 186 K HA -0.223 4.097 4.320 0.000 0.000 0.210 186 K C 1.913 178.435 176.600 -0.130 0.000 1.047 186 K CA 1.923 58.113 56.287 -0.163 0.000 0.932 186 K CB -0.152 32.195 32.500 -0.254 0.000 0.716 186 K HN -0.040 nan 8.250 nan 0.000 0.439 187 E N 1.306 121.420 120.200 -0.144 0.000 2.273 187 E HA -0.190 4.161 4.350 0.000 0.000 0.198 187 E C 1.194 177.786 176.600 -0.013 0.000 1.002 187 E CA 1.453 57.816 56.400 -0.061 0.000 0.828 187 E CB -0.026 29.701 29.700 0.046 0.000 0.747 187 E HN 0.180 nan 8.360 nan 0.000 0.491 188 K N -0.229 120.164 120.400 -0.012 0.000 2.589 188 K HA 0.010 4.330 4.320 0.000 0.000 0.192 188 K C -0.385 176.207 176.600 -0.013 0.000 1.029 188 K CA 0.813 57.100 56.287 -0.001 0.000 1.031 188 K CB 0.037 32.539 32.500 0.004 0.000 0.821 188 K HN 0.165 nan 8.250 nan 0.000 0.502 189 T N 0.000 114.538 114.554 -0.027 0.000 0.000 189 T HA 0.000 4.350 4.350 0.000 0.000 0.000 189 T CA 0.000 62.083 62.100 -0.028 0.000 0.000 189 T CB 0.000 68.846 68.868 -0.037 0.000 0.000 189 T HN 0.000 nan 8.240 nan 0.000 0.000