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_B DATA FIRST_RESID 132 DATA SEQUENCE RGHRFTKENV RILESWFAKN IENPYLDTKG LENLMKNTSL SRIQIKNWVS DATA SEQUENCE NRRRKEKTI 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 0.000 176.331 176.300 0.052 0.000 0.893 132 R CA 0.000 56.123 56.100 0.038 0.000 0.921 132 R CB 0.000 30.316 30.300 0.027 0.000 0.687 133 G N 0.964 109.804 108.800 0.067 0.000 2.801 133 G HA2 0.099 4.059 3.960 -0.000 0.000 0.648 133 G HA3 0.099 4.059 3.960 -0.000 0.000 0.648 133 G C 0.090 175.058 174.900 0.112 0.000 1.415 133 G CA 0.263 45.415 45.100 0.085 0.000 0.887 133 G HN 1.387 nan 8.290 nan 0.000 0.627 134 H N 2.553 121.632 119.070 0.014 0.000 2.436 134 H HA 0.153 4.709 4.556 -0.000 0.000 0.294 134 H C 1.103 176.389 175.328 -0.069 0.000 1.048 134 H CA 1.111 57.153 56.048 -0.011 0.000 1.353 134 H CB 0.384 30.130 29.762 -0.028 0.000 1.414 134 H HN 0.519 nan 8.280 nan 0.000 0.536 135 R N 0.458 120.898 120.500 -0.100 0.000 2.457 135 R HA 0.197 4.537 4.340 -0.000 0.000 0.284 135 R C -0.458 175.809 176.300 -0.055 0.000 1.024 135 R CA -0.835 55.128 56.100 -0.229 0.000 1.025 135 R CB 0.782 31.058 30.300 -0.040 0.000 1.063 135 R HN -0.035 nan 8.270 nan 0.000 0.493 136 F N 0.258 120.165 119.950 -0.071 0.000 2.403 136 F HA 0.075 4.602 4.527 -0.000 0.000 0.320 136 F C 1.517 177.286 175.800 -0.052 0.000 1.176 136 F CA -0.918 57.038 58.000 -0.074 0.000 1.206 136 F CB 0.113 39.044 39.000 -0.115 0.000 1.235 136 F HN 0.474 nan 8.300 nan 0.000 0.565 137 T N -1.886 112.759 114.554 0.151 0.000 2.802 137 T HA 0.312 4.662 4.350 -0.000 0.000 0.305 137 T C 1.117 175.850 174.700 0.054 0.000 1.053 137 T CA -0.077 62.063 62.100 0.067 0.000 1.058 137 T CB 0.550 69.432 68.868 0.023 0.000 0.988 137 T HN 0.760 nan 8.240 nan 0.000 0.539 138 K N 0.448 120.868 120.400 0.035 0.000 2.097 138 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 138 K C 2.078 178.684 176.600 0.009 0.000 1.049 138 K CA 1.947 58.251 56.287 0.028 0.000 0.933 138 K CB -1.213 31.302 32.500 0.025 0.000 0.717 138 K HN 0.851 nan 8.250 nan 0.000 0.442 139 E N 1.267 121.464 120.200 -0.004 0.000 2.106 139 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 139 E C 1.956 178.523 176.600 -0.055 0.000 0.984 139 E CA 1.384 57.771 56.400 -0.022 0.000 0.806 139 E CB -0.191 29.495 29.700 -0.023 0.000 0.750 139 E HN 0.567 nan 8.360 nan 0.000 0.458 140 N N -0.297 118.360 118.700 -0.072 0.000 2.120 140 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 140 N C 1.788 177.180 175.510 -0.197 0.000 1.024 140 N CA 1.350 54.310 53.050 -0.151 0.000 0.852 140 N CB -0.360 38.015 38.487 -0.186 0.000 1.003 140 N HN 0.080 nan 8.380 nan 0.000 0.424 141 V N 1.485 121.334 119.914 -0.107 0.000 2.407 141 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 141 V C 2.341 178.369 176.094 -0.109 0.000 1.055 141 V CA 1.430 63.654 62.300 -0.125 0.000 1.049 141 V CB -0.339 31.511 31.823 0.045 0.000 0.662 141 V HN 0.286 nan 8.190 nan 0.000 0.455 142 R N -0.435 120.038 120.500 -0.046 0.000 2.081 142 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 142 R C 2.260 178.546 176.300 -0.024 0.000 1.131 142 R CA 1.759 57.854 56.100 -0.008 0.000 0.960 142 R CB -0.417 29.884 30.300 0.001 0.000 0.856 142 R HN 0.440 nan 8.270 nan 0.000 0.436 143 I N 0.810 121.337 120.570 -0.072 0.000 2.179 143 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 143 I C 2.229 178.302 176.117 -0.074 0.000 1.088 143 I CA 1.324 62.587 61.300 -0.063 0.000 1.357 143 I CB -0.245 37.695 38.000 -0.100 0.000 1.051 143 I HN 0.147 nan 8.210 nan 0.000 0.409 144 L N 0.131 121.190 121.223 -0.274 0.000 2.017 144 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 144 L C 2.578 179.398 176.870 -0.083 0.000 1.073 144 L CA 1.340 55.894 54.840 -0.478 0.000 0.745 144 L CB -0.542 40.648 42.059 -1.448 0.000 0.894 144 L HN 0.177 nan 8.230 nan 0.000 0.432 145 E N -0.368 119.840 120.200 0.012 0.000 2.153 145 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 145 E C 2.333 179.125 176.600 0.319 0.000 0.988 145 E CA 1.274 57.890 56.400 0.360 0.000 0.811 145 E CB -0.073 29.784 29.700 0.262 0.000 0.746 145 E HN 0.257 nan 8.360 nan 0.000 0.466 146 S N -1.034 114.785 115.700 0.199 0.000 2.356 146 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 146 S C 1.732 176.464 174.600 0.220 0.000 1.032 146 S CA 1.410 59.710 58.200 0.168 0.000 1.005 146 S CB -0.622 62.644 63.200 0.109 0.000 0.867 146 S HN 0.623 nan 8.310 nan 0.000 0.449 147 W N 0.846 122.200 121.300 0.089 0.000 2.358 147 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 147 W C 1.865 178.479 176.519 0.158 0.000 1.208 147 W CA 1.534 58.938 57.345 0.098 0.000 1.274 147 W CB -0.650 28.859 29.460 0.081 0.000 1.138 147 W HN 0.399 nan 8.180 nan 0.000 0.515 148 F N 1.164 121.370 119.950 0.427 0.000 2.102 148 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 148 F C 2.369 178.156 175.800 -0.022 0.000 1.105 148 F CA 2.680 60.824 58.000 0.240 0.000 1.239 148 F CB -0.960 38.309 39.000 0.448 0.000 0.991 148 F HN -0.069 nan 8.300 nan 0.000 0.474 149 A N -0.156 122.777 122.820 0.189 0.000 1.940 149 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 149 A C 2.270 179.773 177.584 -0.135 0.000 1.176 149 A CA 1.932 53.994 52.037 0.042 0.000 0.631 149 A CB -0.803 18.262 19.000 0.108 0.000 0.814 149 A HN 0.452 nan 8.150 nan 0.000 0.446 150 K N -0.514 119.781 120.400 -0.175 0.000 2.097 150 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 150 K C 0.492 176.861 176.600 -0.385 0.000 1.050 150 K CA 1.304 57.446 56.287 -0.242 0.000 0.938 150 K CB -0.046 32.316 32.500 -0.229 0.000 0.718 150 K HN 0.443 nan 8.250 nan 0.000 0.442 151 N N 1.045 119.364 118.700 -0.635 0.000 2.273 151 N HA -0.012 4.728 4.740 -0.000 0.000 0.231 151 N C 0.968 176.091 175.510 -0.645 0.000 1.134 151 N CA 0.049 52.673 53.050 -0.710 0.000 0.856 151 N CB 0.555 38.304 38.487 -1.230 0.000 1.068 151 N HN 0.129 nan 8.380 nan 0.000 0.510 152 I N 1.774 121.999 120.570 -0.574 0.000 2.248 152 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 152 I C 1.887 177.789 176.117 -0.358 0.000 1.107 152 I CA 1.736 62.689 61.300 -0.579 0.000 1.373 152 I CB 0.189 37.988 38.000 -0.335 0.000 1.055 152 I HN -0.015 nan 8.210 nan 0.000 0.418 153 E N 0.132 120.188 120.200 -0.240 0.000 2.150 153 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 153 E C 0.724 177.274 176.600 -0.083 0.000 0.985 153 E CA 0.904 57.225 56.400 -0.131 0.000 0.814 153 E CB -0.511 29.129 29.700 -0.100 0.000 0.752 153 E HN 0.538 nan 8.360 nan 0.000 0.466 154 N N -0.149 118.482 118.700 -0.115 0.000 2.726 154 N HA 0.088 4.828 4.740 -0.000 0.000 0.253 154 N C -2.686 172.815 175.510 -0.015 0.000 1.530 154 N CA -1.299 51.776 53.050 0.041 0.000 0.772 154 N CB 0.967 39.486 38.487 0.053 0.000 1.220 154 N HN -0.220 nan 8.380 nan 0.000 0.508 155 P HA 0.072 nan 4.420 nan 0.000 0.238 155 P C -1.138 176.028 177.300 -0.225 0.000 1.714 155 P CA 0.241 63.157 63.100 -0.306 0.000 0.908 155 P CB -0.808 30.601 31.700 -0.485 0.000 1.893 156 Y N -0.304 120.181 120.300 0.307 0.000 2.350 156 Y HA 0.312 4.862 4.550 -0.000 0.000 0.338 156 Y C 1.009 177.163 175.900 0.424 0.000 0.961 156 Y CA -1.174 57.116 58.100 0.317 0.000 1.100 156 Y CB 1.575 40.133 38.460 0.164 0.000 1.179 156 Y HN -0.107 nan 8.280 nan 0.000 0.454 157 L N 5.073 126.536 121.223 0.400 0.000 2.485 157 L HA 0.070 4.410 4.340 -0.000 0.000 0.275 157 L C 0.178 177.180 176.870 0.220 0.000 1.207 157 L CA 0.284 55.257 54.840 0.221 0.000 0.855 157 L CB 0.228 42.261 42.059 -0.043 0.000 1.114 157 L HN 0.705 nan 8.230 nan 0.000 0.485 158 D N 0.444 120.967 120.400 0.205 0.000 2.525 158 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 158 D C 0.569 176.918 176.300 0.081 0.000 1.072 158 D CA -0.622 53.465 54.000 0.145 0.000 1.067 158 D CB 0.993 41.890 40.800 0.162 0.000 1.282 158 D HN 0.358 nan 8.370 nan 0.000 0.587 159 T N -0.545 114.046 114.554 0.061 0.000 2.708 159 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 159 T C 2.029 176.745 174.700 0.027 0.000 1.037 159 T CA 3.033 65.153 62.100 0.033 0.000 1.146 159 T CB -0.539 68.346 68.868 0.028 0.000 0.865 159 T HN 0.650 nan 8.240 nan 0.000 0.435 160 K N 1.276 121.703 120.400 0.046 0.000 1.973 160 K HA 0.051 4.371 4.320 -0.000 0.000 0.212 160 K C 2.627 179.252 176.600 0.043 0.000 1.047 160 K CA 1.825 58.139 56.287 0.044 0.000 0.937 160 K CB -1.772 30.764 32.500 0.060 0.000 0.721 160 K HN 0.427 nan 8.250 nan 0.000 0.440 161 G N 0.837 109.692 108.800 0.092 0.000 2.513 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 161 G C 1.701 176.538 174.900 -0.105 0.000 1.160 161 G CA 1.184 46.332 45.100 0.080 0.000 0.767 161 G HN 0.456 nan 8.290 nan 0.000 0.571 162 L N 0.048 121.202 121.223 -0.115 0.000 2.012 162 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 162 L C 2.922 179.724 176.870 -0.114 0.000 1.073 162 L CA 1.997 56.744 54.840 -0.154 0.000 0.748 162 L CB -0.323 41.679 42.059 -0.095 0.000 0.891 162 L HN 0.355 nan 8.230 nan 0.000 0.431 163 E N -0.581 119.580 120.200 -0.065 0.000 2.204 163 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 163 E C 1.682 178.249 176.600 -0.056 0.000 0.989 163 E CA 1.114 57.482 56.400 -0.053 0.000 0.824 163 E CB -0.074 29.609 29.700 -0.028 0.000 0.756 163 E HN 0.507 nan 8.360 nan 0.000 0.477 164 N N 0.866 119.535 118.700 -0.051 0.000 2.171 164 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 164 N C 1.674 177.139 175.510 -0.076 0.000 1.021 164 N CA 0.799 53.825 53.050 -0.040 0.000 0.854 164 N CB 0.000 38.487 38.487 -0.001 0.000 0.994 164 N HN 0.064 nan 8.380 nan 0.000 0.426 165 L N -0.181 120.966 121.223 -0.127 0.000 2.093 165 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 165 L C 2.376 179.144 176.870 -0.169 0.000 1.085 165 L CA 0.885 55.619 54.840 -0.176 0.000 0.755 165 L CB -0.365 41.526 42.059 -0.280 0.000 0.904 165 L HN 0.272 nan 8.230 nan 0.000 0.435 166 M N -0.389 119.122 119.600 -0.148 0.000 2.117 166 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 166 M C 2.364 178.597 176.300 -0.111 0.000 1.065 166 M CA 1.634 56.854 55.300 -0.134 0.000 1.114 166 M CB -0.294 32.244 32.600 -0.104 0.000 1.361 166 M HN 0.018 nan 8.290 nan 0.000 0.408 167 K N 0.892 121.240 120.400 -0.087 0.000 2.026 167 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 167 K C 1.447 178.003 176.600 -0.074 0.000 1.048 167 K CA 1.566 57.812 56.287 -0.068 0.000 0.929 167 K CB -0.288 32.182 32.500 -0.049 0.000 0.713 167 K HN 0.271 nan 8.250 nan 0.000 0.439 168 N N -0.622 118.029 118.700 -0.081 0.000 2.457 168 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 168 N C 1.068 176.513 175.510 -0.107 0.000 1.050 168 N CA 1.580 54.582 53.050 -0.080 0.000 0.906 168 N CB 0.260 38.706 38.487 -0.067 0.000 0.968 168 N HN 0.565 nan 8.380 nan 0.000 0.445 169 T N -4.409 110.058 114.554 -0.145 0.000 2.971 169 T HA 0.187 4.537 4.350 -0.000 0.000 0.252 169 T C 0.838 175.429 174.700 -0.181 0.000 1.022 169 T CA 0.157 62.144 62.100 -0.188 0.000 0.980 169 T CB 0.316 69.016 68.868 -0.281 0.000 1.044 169 T HN -0.063 nan 8.240 nan 0.000 0.501 170 S N 0.443 116.053 115.700 -0.149 0.000 3.261 170 S HA -0.117 4.353 4.470 -0.000 0.000 0.287 170 S C 0.180 174.686 174.600 -0.156 0.000 1.281 170 S CA 0.496 58.620 58.200 -0.126 0.000 1.053 170 S CB -2.050 61.091 63.200 -0.098 0.000 1.251 170 S HN 0.671 nan 8.310 nan 0.000 0.659 171 L N 1.807 122.896 121.223 -0.225 0.000 2.439 171 L HA 0.446 4.786 4.340 -0.000 0.000 0.261 171 L C 1.155 177.915 176.870 -0.184 0.000 1.153 171 L CA -0.250 54.425 54.840 -0.274 0.000 0.808 171 L CB 0.748 42.514 42.059 -0.488 0.000 1.126 171 L HN 0.382 nan 8.230 nan 0.000 0.460 172 S N 0.849 116.465 115.700 -0.140 0.000 2.624 172 S HA 0.162 4.632 4.470 -0.000 0.000 0.263 172 S C 0.991 175.542 174.600 -0.082 0.000 1.287 172 S CA -0.463 57.686 58.200 -0.084 0.000 0.990 172 S CB 1.152 64.326 63.200 -0.043 0.000 0.950 172 S HN 0.708 nan 8.310 nan 0.000 0.561 173 R N -0.138 120.328 120.500 -0.057 0.000 2.073 173 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 173 R C 1.852 178.136 176.300 -0.026 0.000 1.134 173 R CA 1.551 57.621 56.100 -0.049 0.000 0.952 173 R CB -0.417 29.863 30.300 -0.033 0.000 0.850 173 R HN 0.769 nan 8.270 nan 0.000 0.433 174 I N 1.275 121.841 120.570 -0.006 0.000 2.226 174 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 174 I C 2.295 178.439 176.117 0.045 0.000 1.100 174 I CA 1.462 62.774 61.300 0.020 0.000 1.374 174 I CB -1.313 36.703 38.000 0.026 0.000 1.057 174 I HN 0.342 nan 8.210 nan 0.000 0.413 175 Q N 0.368 120.192 119.800 0.040 0.000 2.124 175 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 175 Q C 2.398 178.465 176.000 0.111 0.000 0.977 175 Q CA 1.392 57.258 55.803 0.104 0.000 0.850 175 Q CB -0.027 28.728 28.738 0.029 0.000 0.901 175 Q HN 0.504 nan 8.270 nan 0.000 0.429 176 I N 0.461 121.027 120.570 -0.006 0.000 2.286 176 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 176 I C 2.118 178.272 176.117 0.061 0.000 1.104 176 I CA 1.024 62.314 61.300 -0.017 0.000 1.397 176 I CB -0.184 37.732 38.000 -0.141 0.000 1.072 176 I HN 0.113 nan 8.210 nan 0.000 0.417 177 K N 0.746 121.165 120.400 0.032 0.000 2.032 177 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 177 K C 1.940 178.589 176.600 0.082 0.000 1.048 177 K CA 1.537 57.849 56.287 0.043 0.000 0.927 177 K CB -0.305 32.215 32.500 0.034 0.000 0.712 177 K HN 0.263 nan 8.250 nan 0.000 0.441 178 N N 0.232 118.992 118.700 0.099 0.000 2.120 178 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 178 N C 1.420 176.995 175.510 0.108 0.000 1.024 178 N CA 1.061 54.166 53.050 0.093 0.000 0.852 178 N CB -0.362 38.185 38.487 0.100 0.000 1.003 178 N HN 0.327 nan 8.380 nan 0.000 0.424 179 W N 1.687 123.013 121.300 0.043 0.000 2.355 179 W HA -0.127 4.532 4.660 -0.000 0.000 0.309 179 W C 2.016 178.527 176.519 -0.013 0.000 1.206 179 W CA 1.061 58.434 57.345 0.047 0.000 1.284 179 W CB -0.299 29.248 29.460 0.146 0.000 1.145 179 W HN -0.223 nan 8.180 nan 0.000 0.502 180 V N -0.173 119.904 119.914 0.271 0.000 2.295 180 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 180 V C 2.426 178.479 176.094 -0.068 0.000 1.049 180 V CA 2.136 64.524 62.300 0.147 0.000 1.024 180 V CB -1.500 30.442 31.823 0.198 0.000 0.648 180 V HN 0.299 nan 8.190 nan 0.000 0.447 181 S N 0.425 116.106 115.700 -0.033 0.000 2.353 181 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 181 S C 1.973 176.486 174.600 -0.144 0.000 1.035 181 S CA 1.962 60.132 58.200 -0.050 0.000 1.025 181 S CB -0.514 62.685 63.200 -0.002 0.000 0.902 181 S HN 0.645 nan 8.310 nan 0.000 0.440 182 N N 0.908 119.481 118.700 -0.212 0.000 2.205 182 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 182 N C 1.841 177.086 175.510 -0.442 0.000 1.015 182 N CA 0.931 53.808 53.050 -0.288 0.000 0.862 182 N CB -0.486 37.819 38.487 -0.303 0.000 0.986 182 N HN 0.318 nan 8.380 nan 0.000 0.429 183 R N 1.510 121.600 120.500 -0.683 0.000 2.090 183 R HA 0.126 4.466 4.340 -0.000 0.000 0.228 183 R C 2.056 178.001 176.300 -0.591 0.000 1.110 183 R CA 1.108 56.659 56.100 -0.914 0.000 0.973 183 R CB -0.094 29.304 30.300 -1.504 0.000 0.869 183 R HN 0.171 nan 8.270 nan 0.000 0.440 184 R N -0.395 119.932 120.500 -0.288 0.000 2.075 184 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 184 R C 2.377 178.637 176.300 -0.066 0.000 1.126 184 R CA 1.454 57.535 56.100 -0.032 0.000 0.963 184 R CB -0.414 29.890 30.300 0.008 0.000 0.858 184 R HN 0.185 nan 8.270 nan 0.000 0.435 185 R N 1.608 122.042 120.500 -0.109 0.000 2.096 185 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 185 R C 2.200 178.443 176.300 -0.095 0.000 1.139 185 R CA 1.971 58.021 56.100 -0.083 0.000 0.952 185 R CB -0.165 30.077 30.300 -0.097 0.000 0.854 185 R HN 0.082 nan 8.270 nan 0.000 0.436 186 K N 0.192 120.494 120.400 -0.163 0.000 2.097 186 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 186 K C 1.828 178.370 176.600 -0.097 0.000 1.049 186 K CA 1.510 57.706 56.287 -0.152 0.000 0.933 186 K CB 0.025 32.384 32.500 -0.235 0.000 0.717 186 K HN 0.131 nan 8.250 nan 0.000 0.442 187 E N 1.015 121.166 120.200 -0.081 0.000 2.160 187 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 187 E C 1.658 178.270 176.600 0.020 0.000 0.991 187 E CA 1.146 57.554 56.400 0.013 0.000 0.810 187 E CB 0.075 29.857 29.700 0.137 0.000 0.742 187 E HN 0.381 nan 8.360 nan 0.000 0.466 188 K N 0.225 120.629 120.400 0.007 0.000 2.365 188 K HA 0.008 4.328 4.320 -0.000 0.000 0.199 188 K C 0.746 177.347 176.600 0.001 0.000 1.045 188 K CA 0.323 56.617 56.287 0.011 0.000 0.962 188 K CB -0.056 32.451 32.500 0.011 0.000 0.759 188 K HN -0.041 nan 8.250 nan 0.000 0.469 189 T N 1.748 116.294 114.554 -0.012 0.000 2.928 189 T HA 0.140 4.490 4.350 -0.000 0.000 0.305 189 T C 0.738 175.434 174.700 -0.005 0.000 1.035 189 T CA -0.017 62.075 62.100 -0.013 0.000 1.145 189 T CB 0.312 69.165 68.868 -0.025 0.000 0.963 189 T HN 0.141 nan 8.240 nan 0.000 0.545 190 I N 0.000 120.568 120.570 -0.004 0.000 0.000 190 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 190 I CA 0.000 61.300 61.300 -0.001 0.000 0.000 190 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 190 I HN 0.000 nan 8.210 nan 0.000 0.000