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_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 0.000 176.261 176.300 -0.066 0.000 0.893 132 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 132 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 133 G N 0.465 109.228 108.800 -0.062 0.000 3.266 133 G HA2 0.408 4.368 3.960 -0.000 0.000 0.238 133 G HA3 0.408 4.368 3.960 -0.000 0.000 0.238 133 G C 0.567 175.416 174.900 -0.085 0.000 1.076 133 G CA 0.939 45.992 45.100 -0.077 0.000 1.804 133 G HN 1.793 nan 8.290 nan 0.000 0.600 134 H N 0.584 119.594 119.070 -0.099 0.000 2.820 134 H HA 0.669 5.225 4.556 -0.000 0.000 0.278 134 H C 0.864 176.098 175.328 -0.157 0.000 1.142 134 H CA -0.878 55.116 56.048 -0.090 0.000 1.346 134 H CB 0.210 29.935 29.762 -0.061 0.000 1.438 134 H HN 0.420 nan 8.280 nan 0.000 0.473 135 R N 1.003 121.422 120.500 -0.135 0.000 2.774 135 R HA 0.439 4.779 4.340 -0.000 0.000 0.269 135 R C -0.389 175.856 176.300 -0.092 0.000 1.068 135 R CA 0.340 56.333 56.100 -0.179 0.000 1.180 135 R CB 0.232 30.491 30.300 -0.068 0.000 1.077 135 R HN 0.683 nan 8.270 nan 0.000 0.513 136 F N -2.613 117.344 119.950 0.013 0.000 2.661 136 F HA 0.478 5.005 4.527 -0.000 0.000 0.347 136 F C 0.220 176.006 175.800 -0.023 0.000 1.086 136 F CA -1.808 56.185 58.000 -0.011 0.000 1.016 136 F CB -0.466 38.518 39.000 -0.026 0.000 1.368 136 F HN 0.296 nan 8.300 nan 0.000 0.505 137 T N -0.056 114.618 114.554 0.199 0.000 2.923 137 T HA -0.036 4.314 4.350 -0.000 0.000 0.309 137 T C 1.010 175.732 174.700 0.037 0.000 1.059 137 T CA -0.032 62.108 62.100 0.066 0.000 1.133 137 T CB 0.337 69.203 68.868 -0.003 0.000 1.053 137 T HN 0.741 nan 8.240 nan 0.000 0.530 138 K N 0.787 121.201 120.400 0.024 0.000 2.217 138 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 138 K C 0.681 177.267 176.600 -0.025 0.000 1.051 138 K CA 0.764 57.059 56.287 0.013 0.000 0.952 138 K CB 0.282 32.793 32.500 0.018 0.000 0.736 138 K HN 0.452 nan 8.250 nan 0.000 0.453 139 E N 1.240 121.419 120.200 -0.036 0.000 2.003 139 E HA 0.054 4.404 4.350 -0.000 0.000 0.279 139 E C -0.319 176.216 176.600 -0.107 0.000 1.132 139 E CA 0.136 56.500 56.400 -0.061 0.000 0.888 139 E CB 0.995 30.665 29.700 -0.050 0.000 1.056 139 E HN 0.279 nan 8.360 nan 0.000 0.399 140 N N 1.149 119.754 118.700 -0.158 0.000 2.462 140 N HA -0.161 4.579 4.740 -0.000 0.000 0.276 140 N C 1.290 176.594 175.510 -0.343 0.000 1.596 140 N CA 0.709 53.588 53.050 -0.285 0.000 3.148 140 N CB -0.429 37.841 38.487 -0.362 0.000 1.603 140 N HN 0.147 nan 8.380 nan 0.000 1.141 141 V N 2.808 122.589 119.914 -0.223 0.000 2.392 141 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 141 V C 2.949 178.942 176.094 -0.169 0.000 1.059 141 V CA 3.139 65.320 62.300 -0.197 0.000 1.051 141 V CB -0.805 31.019 31.823 0.001 0.000 0.658 141 V HN 0.593 nan 8.190 nan 0.000 0.455 142 R N -0.260 120.180 120.500 -0.100 0.000 2.090 142 R HA 0.003 4.343 4.340 -0.000 0.000 0.228 142 R C 2.037 178.296 176.300 -0.069 0.000 1.110 142 R CA 1.714 57.784 56.100 -0.051 0.000 0.973 142 R CB -0.984 29.299 30.300 -0.027 0.000 0.869 142 R HN 0.592 nan 8.270 nan 0.000 0.440 143 I N 0.386 120.881 120.570 -0.125 0.000 2.110 143 I HA -0.223 3.947 4.170 -0.000 0.000 0.236 143 I C 2.547 178.604 176.117 -0.100 0.000 1.068 143 I CA 1.432 62.672 61.300 -0.101 0.000 1.333 143 I CB -0.382 37.533 38.000 -0.142 0.000 1.054 143 I HN 0.197 nan 8.210 nan 0.000 0.402 144 L N 0.432 121.475 121.223 -0.300 0.000 2.043 144 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 144 L C 2.529 179.322 176.870 -0.128 0.000 1.075 144 L CA 1.565 56.155 54.840 -0.417 0.000 0.752 144 L CB -0.449 40.857 42.059 -1.255 0.000 0.891 144 L HN 0.256 nan 8.230 nan 0.000 0.432 145 E N -0.476 119.658 120.200 -0.109 0.000 2.107 145 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 145 E C 2.249 179.005 176.600 0.261 0.000 0.982 145 E CA 1.204 57.728 56.400 0.207 0.000 0.809 145 E CB 0.098 29.904 29.700 0.177 0.000 0.756 145 E HN 0.513 nan 8.360 nan 0.000 0.459 146 S N -0.231 115.562 115.700 0.156 0.000 2.359 146 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 146 S C 1.877 176.573 174.600 0.160 0.000 1.035 146 S CA 1.017 59.294 58.200 0.129 0.000 1.018 146 S CB -1.169 62.078 63.200 0.079 0.000 0.876 146 S HN 0.578 nan 8.310 nan 0.000 0.448 147 W N 1.708 123.051 121.300 0.072 0.000 2.304 147 W HA -0.246 4.414 4.660 0.001 0.000 0.315 147 W C 1.987 178.600 176.519 0.156 0.000 1.233 147 W CA 1.756 59.156 57.345 0.091 0.000 1.261 147 W CB -0.742 28.772 29.460 0.091 0.000 1.150 147 W HN 0.276 nan 8.180 nan 0.000 0.494 148 F N 0.953 121.106 119.950 0.339 0.000 2.134 148 F HA -0.112 4.415 4.527 0.000 0.000 0.299 148 F C 2.343 178.133 175.800 -0.018 0.000 1.097 148 F CA 2.511 60.653 58.000 0.236 0.000 1.264 148 F CB -1.071 38.194 39.000 0.441 0.000 1.001 148 F HN -0.060 nan 8.300 nan 0.000 0.479 149 A N -0.010 122.881 122.820 0.119 0.000 2.015 149 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 149 A C 2.251 179.735 177.584 -0.166 0.000 1.163 149 A CA 2.140 54.168 52.037 -0.014 0.000 0.646 149 A CB -1.138 17.908 19.000 0.077 0.000 0.806 149 A HN 0.407 nan 8.150 nan 0.000 0.448 150 K N 0.197 120.464 120.400 -0.222 0.000 1.995 150 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 150 K C 1.474 177.837 176.600 -0.395 0.000 1.041 150 K CA 1.203 57.334 56.287 -0.260 0.000 0.942 150 K CB -1.080 31.266 32.500 -0.257 0.000 0.731 150 K HN 0.537 nan 8.250 nan 0.000 0.439 151 N N 1.339 119.646 118.700 -0.655 0.000 2.627 151 N HA -0.007 4.733 4.740 -0.000 0.000 0.196 151 N C 1.332 176.508 175.510 -0.557 0.000 1.268 151 N CA 0.291 52.948 53.050 -0.656 0.000 0.904 151 N CB -0.109 37.763 38.487 -1.025 0.000 1.016 151 N HN 0.273 nan 8.380 nan 0.000 0.448 152 I N 2.381 122.604 120.570 -0.578 0.000 2.188 152 I HA -0.394 3.776 4.170 -0.000 0.000 0.246 152 I C 2.629 178.564 176.117 -0.303 0.000 1.033 152 I CA 2.247 63.224 61.300 -0.537 0.000 1.307 152 I CB -1.144 36.656 38.000 -0.333 0.000 1.005 152 I HN 0.368 nan 8.210 nan 0.000 0.421 153 E N 0.099 120.179 120.200 -0.200 0.000 2.077 153 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 153 E C 1.292 177.871 176.600 -0.035 0.000 0.989 153 E CA 1.588 57.930 56.400 -0.097 0.000 0.800 153 E CB -0.513 29.138 29.700 -0.081 0.000 0.746 153 E HN 0.600 nan 8.360 nan 0.000 0.452 154 N N -0.224 118.458 118.700 -0.030 0.000 2.725 154 N HA 0.201 4.941 4.740 -0.000 0.000 0.248 154 N C -2.960 172.658 175.510 0.179 0.000 1.402 154 N CA -1.524 51.608 53.050 0.137 0.000 0.766 154 N CB 1.999 40.537 38.487 0.084 0.000 1.223 154 N HN 0.015 nan 8.380 nan 0.000 0.515 155 P HA 0.129 nan 4.420 nan 0.000 0.230 155 P C -1.303 176.118 177.300 0.201 0.000 1.791 155 P CA 0.147 63.235 63.100 -0.021 0.000 1.020 155 P CB -0.567 30.991 31.700 -0.237 0.000 1.977 156 Y N 0.174 120.668 120.300 0.324 0.000 2.373 156 Y HA 0.260 4.809 4.550 -0.002 0.000 0.336 156 Y C 0.917 177.026 175.900 0.348 0.000 0.979 156 Y CA -1.161 57.130 58.100 0.318 0.000 1.080 156 Y CB 1.833 40.395 38.460 0.170 0.000 1.190 156 Y HN -0.027 nan 8.280 nan 0.000 0.446 157 L N 3.370 124.823 121.223 0.383 0.000 2.774 157 L HA 0.066 4.406 4.340 -0.000 0.000 0.284 157 L C 0.585 177.574 176.870 0.199 0.000 1.149 157 L CA 0.483 55.460 54.840 0.229 0.000 1.069 157 L CB -1.064 40.999 42.059 0.007 0.000 1.407 157 L HN 0.907 nan 8.230 nan 0.000 0.460 158 D N 1.637 122.175 120.400 0.230 0.000 2.371 158 D HA 0.273 4.913 4.640 -0.000 0.000 0.256 158 D C 1.539 177.905 176.300 0.110 0.000 1.193 158 D CA 0.116 54.206 54.000 0.148 0.000 0.881 158 D CB 0.593 41.477 40.800 0.141 0.000 1.143 158 D HN 0.784 nan 8.370 nan 0.000 0.473 159 T N -0.465 114.132 114.554 0.072 0.000 2.982 159 T HA -0.431 3.919 4.350 -0.000 0.000 0.224 159 T C 2.282 177.008 174.700 0.043 0.000 1.215 159 T CA 3.930 66.059 62.100 0.048 0.000 1.098 159 T CB -1.418 67.474 68.868 0.042 0.000 0.804 159 T HN 1.200 nan 8.240 nan 0.000 0.523 160 K N 1.549 121.986 120.400 0.061 0.000 2.007 160 K HA 0.365 4.685 4.320 -0.000 0.000 0.206 160 K C 2.882 179.524 176.600 0.070 0.000 1.047 160 K CA 1.671 57.994 56.287 0.061 0.000 0.937 160 K CB -1.624 30.919 32.500 0.072 0.000 0.718 160 K HN 0.735 nan 8.250 nan 0.000 0.438 161 G N 0.737 109.612 108.800 0.125 0.000 2.450 161 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.220 161 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.220 161 G C 1.703 176.574 174.900 -0.049 0.000 1.130 161 G CA 1.087 46.284 45.100 0.162 0.000 0.760 161 G HN 0.429 nan 8.290 nan 0.000 0.557 162 L N -0.118 121.077 121.223 -0.046 0.000 1.961 162 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 162 L C 2.846 179.671 176.870 -0.075 0.000 1.075 162 L CA 1.513 56.293 54.840 -0.100 0.000 0.749 162 L CB -0.276 41.753 42.059 -0.049 0.000 0.890 162 L HN 0.049 nan 8.230 nan 0.000 0.433 163 E N 0.202 120.383 120.200 -0.031 0.000 2.171 163 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 163 E C 1.838 178.422 176.600 -0.028 0.000 0.997 163 E CA 1.494 57.879 56.400 -0.025 0.000 0.810 163 E CB -0.561 29.135 29.700 -0.006 0.000 0.738 163 E HN 0.637 nan 8.360 nan 0.000 0.467 164 N N -0.063 118.627 118.700 -0.017 0.000 2.047 164 N HA -0.093 4.647 4.740 -0.000 0.000 0.193 164 N C 2.071 177.552 175.510 -0.049 0.000 1.055 164 N CA 0.898 53.943 53.050 -0.007 0.000 0.847 164 N CB -0.095 38.417 38.487 0.042 0.000 1.038 164 N HN 0.029 nan 8.380 nan 0.000 0.427 165 L N 0.879 122.039 121.223 -0.105 0.000 2.081 165 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 165 L C 2.583 179.368 176.870 -0.142 0.000 1.080 165 L CA 0.824 55.567 54.840 -0.163 0.000 0.754 165 L CB -0.440 41.434 42.059 -0.308 0.000 0.893 165 L HN 0.392 nan 8.230 nan 0.000 0.433 166 M N 0.255 119.784 119.600 -0.118 0.000 2.103 166 M HA -0.338 4.142 4.480 -0.000 0.000 0.255 166 M C 2.736 178.987 176.300 -0.081 0.000 1.074 166 M CA 2.831 58.075 55.300 -0.093 0.000 1.090 166 M CB -0.718 31.843 32.600 -0.065 0.000 1.325 166 M HN 0.395 nan 8.290 nan 0.000 0.403 167 K N 0.729 121.091 120.400 -0.064 0.000 1.979 167 K HA -0.118 4.202 4.320 -0.000 0.000 0.213 167 K C 1.363 177.923 176.600 -0.068 0.000 1.036 167 K CA 1.642 57.896 56.287 -0.055 0.000 0.954 167 K CB -1.791 30.687 32.500 -0.037 0.000 0.743 167 K HN 0.515 nan 8.250 nan 0.000 0.443 168 N N 0.473 119.135 118.700 -0.064 0.000 2.064 168 N HA -0.209 4.531 4.740 -0.000 0.000 0.200 168 N C 2.029 177.480 175.510 -0.098 0.000 1.028 168 N CA 2.413 55.422 53.050 -0.068 0.000 0.880 168 N CB -0.935 37.517 38.487 -0.059 0.000 1.062 168 N HN 0.539 nan 8.380 nan 0.000 0.454 169 T N 0.617 115.090 114.554 -0.135 0.000 2.737 169 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 169 T C 0.805 175.391 174.700 -0.189 0.000 1.038 169 T CA 1.344 63.325 62.100 -0.198 0.000 1.144 169 T CB -0.204 68.513 68.868 -0.251 0.000 0.866 169 T HN 0.399 nan 8.240 nan 0.000 0.434 170 S N 0.465 116.077 115.700 -0.146 0.000 3.783 170 S HA -0.114 4.356 4.470 -0.000 0.000 0.360 170 S C 0.011 174.531 174.600 -0.133 0.000 1.006 170 S CA -0.061 58.070 58.200 -0.115 0.000 1.115 170 S CB -2.054 61.092 63.200 -0.089 0.000 0.893 170 S HN 0.412 nan 8.310 nan 0.000 0.475 171 L N 0.223 121.347 121.223 -0.164 0.000 2.492 171 L HA 0.598 4.937 4.340 -0.000 0.000 0.263 171 L C 0.494 177.321 176.870 -0.071 0.000 1.062 171 L CA -0.895 53.859 54.840 -0.143 0.000 0.817 171 L CB 1.100 43.009 42.059 -0.249 0.000 1.441 171 L HN 0.219 nan 8.230 nan 0.000 0.493 172 S N 0.078 115.764 115.700 -0.022 0.000 2.532 172 S HA 0.316 4.785 4.470 -0.000 0.000 0.318 172 S C 0.548 175.147 174.600 -0.002 0.000 1.083 172 S CA -0.692 57.503 58.200 -0.009 0.000 1.131 172 S CB 1.452 64.659 63.200 0.011 0.000 0.973 172 S HN 0.642 nan 8.310 nan 0.000 0.468 173 R N 1.554 122.044 120.500 -0.017 0.000 2.458 173 R HA -0.306 4.034 4.340 -0.000 0.000 0.159 173 R C 1.359 177.662 176.300 0.005 0.000 0.706 173 R CA 2.616 58.708 56.100 -0.013 0.000 0.189 173 R CB -1.081 29.215 30.300 -0.007 0.000 0.585 173 R HN 0.624 nan 8.270 nan 0.000 0.225 174 I N 1.089 121.671 120.570 0.019 0.000 2.151 174 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 174 I C 2.624 178.774 176.117 0.056 0.000 1.080 174 I CA 1.763 63.082 61.300 0.032 0.000 1.339 174 I CB -1.473 36.545 38.000 0.030 0.000 1.039 174 I HN 0.489 nan 8.210 nan 0.000 0.409 175 Q N 0.148 119.994 119.800 0.076 0.000 2.096 175 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 175 Q C 2.289 178.389 176.000 0.166 0.000 0.993 175 Q CA 1.834 57.726 55.803 0.148 0.000 0.862 175 Q CB -0.198 28.637 28.738 0.161 0.000 0.915 175 Q HN 0.438 nan 8.270 nan 0.000 0.416 176 I N 0.237 120.846 120.570 0.066 0.000 2.439 176 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 176 I C 2.204 178.363 176.117 0.070 0.000 1.139 176 I CA 0.963 62.290 61.300 0.045 0.000 1.438 176 I CB -0.237 37.708 38.000 -0.091 0.000 1.085 176 I HN 0.024 nan 8.210 nan 0.000 0.427 177 K N 1.181 121.606 120.400 0.041 0.000 1.978 177 K HA -0.173 4.147 4.320 -0.000 0.000 0.214 177 K C 2.010 178.632 176.600 0.036 0.000 1.049 177 K CA 1.702 58.005 56.287 0.028 0.000 0.939 177 K CB -0.230 32.285 32.500 0.025 0.000 0.721 177 K HN 0.166 nan 8.250 nan 0.000 0.441 178 N N -0.330 118.398 118.700 0.046 0.000 2.149 178 N HA -0.201 4.538 4.740 -0.000 0.000 0.188 178 N C 1.540 177.042 175.510 -0.013 0.000 1.019 178 N CA 1.413 54.473 53.050 0.016 0.000 0.857 178 N CB -0.412 38.094 38.487 0.033 0.000 0.997 178 N HN 0.381 nan 8.380 nan 0.000 0.426 179 W N 1.767 123.078 121.300 0.017 0.000 2.358 179 W HA -0.127 4.533 4.660 0.001 0.000 0.303 179 W C 1.945 178.436 176.519 -0.047 0.000 1.208 179 W CA 1.025 58.385 57.345 0.026 0.000 1.274 179 W CB -0.185 29.325 29.460 0.083 0.000 1.138 179 W HN -0.207 nan 8.180 nan 0.000 0.515 180 V N -0.228 119.691 119.914 0.009 0.000 2.488 180 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 180 V C 2.407 178.372 176.094 -0.214 0.000 1.046 180 V CA 1.930 64.188 62.300 -0.071 0.000 1.053 180 V CB -1.296 30.596 31.823 0.115 0.000 0.679 180 V HN 0.309 nan 8.190 nan 0.000 0.458 181 S N 1.013 116.618 115.700 -0.157 0.000 2.356 181 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 181 S C 1.967 176.442 174.600 -0.208 0.000 1.032 181 S CA 1.980 60.090 58.200 -0.150 0.000 1.005 181 S CB -0.498 62.653 63.200 -0.082 0.000 0.867 181 S HN 0.634 nan 8.310 nan 0.000 0.449 182 N N 1.227 119.768 118.700 -0.266 0.000 2.120 182 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 182 N C 1.926 177.165 175.510 -0.452 0.000 1.024 182 N CA 1.187 54.055 53.050 -0.304 0.000 0.852 182 N CB -0.566 37.734 38.487 -0.311 0.000 1.003 182 N HN 0.399 nan 8.380 nan 0.000 0.424 183 R N 1.766 121.821 120.500 -0.741 0.000 2.148 183 R HA 0.093 4.433 4.340 -0.000 0.000 0.227 183 R C 1.934 177.821 176.300 -0.688 0.000 1.103 183 R CA 1.079 56.595 56.100 -0.974 0.000 0.983 183 R CB -0.123 29.162 30.300 -1.692 0.000 0.874 183 R HN 0.176 nan 8.270 nan 0.000 0.451 184 R N -0.474 119.783 120.500 -0.406 0.000 2.090 184 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 184 R C 2.323 178.566 176.300 -0.096 0.000 1.110 184 R CA 1.240 57.277 56.100 -0.106 0.000 0.973 184 R CB -0.341 29.920 30.300 -0.064 0.000 0.869 184 R HN 0.159 nan 8.270 nan 0.000 0.440 185 R N 1.621 122.032 120.500 -0.149 0.000 2.066 185 R HA -0.121 4.218 4.340 -0.000 0.000 0.232 185 R C 1.911 178.154 176.300 -0.096 0.000 1.131 185 R CA 1.417 57.456 56.100 -0.102 0.000 0.955 185 R CB -0.114 30.117 30.300 -0.115 0.000 0.851 185 R HN 0.015 nan 8.270 nan 0.000 0.432 186 K N 0.687 120.996 120.400 -0.151 0.000 2.519 186 K HA -0.094 4.226 4.320 -0.000 0.000 0.196 186 K C 0.603 177.165 176.600 -0.063 0.000 1.041 186 K CA 0.833 57.050 56.287 -0.118 0.000 0.954 186 K CB 0.182 32.583 32.500 -0.166 0.000 0.774 186 K HN 0.148 nan 8.250 nan 0.000 0.480 187 E N 0.235 120.418 120.200 -0.027 0.000 2.445 187 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 187 E C 1.629 178.247 176.600 0.029 0.000 1.069 187 E CA 0.222 56.648 56.400 0.044 0.000 0.871 187 E CB 0.467 30.247 29.700 0.132 0.000 0.991 187 E HN 0.360 nan 8.360 nan 0.000 0.481 188 K N 0.927 121.329 120.400 0.003 0.000 2.152 188 K HA -0.093 4.226 4.320 -0.000 0.000 0.206 188 K C 1.499 178.104 176.600 0.007 0.000 1.048 188 K CA 1.761 58.050 56.287 0.003 0.000 0.933 188 K CB -0.609 31.885 32.500 -0.010 0.000 0.721 188 K HN 0.365 nan 8.250 nan 0.000 0.447 189 T N 0.000 114.558 114.554 0.007 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 62.105 62.100 0.009 0.000 1.349 189 T CB 0.000 68.869 68.868 0.001 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658