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 2xai_1_B DATA FIRST_RESID 126 DATA SEQUENCE YVKLISSDGH EFIVKREHAL TSGTIKAMLX XXXXXXXXXX NEVNFREIPS DATA SEQUENCE HVLSKVCMYF TYKVRYTNSX XEIPEFPIAP EIALELLMAA NFLDC 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 126 Y HA 0.000 nan 4.550 nan 0.000 0.201 126 Y C 0.000 175.926 175.900 0.044 0.000 1.272 126 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 126 Y CB 0.000 38.475 38.460 0.024 0.000 1.050 127 V N -0.029 119.924 119.914 0.066 0.000 3.040 127 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 127 V C -0.714 175.448 176.094 0.114 0.000 1.115 127 V CA -1.376 60.971 62.300 0.080 0.000 0.998 127 V CB 2.085 33.957 31.823 0.082 0.000 1.042 127 V HN 1.528 nan 8.190 nan 0.000 0.433 128 K N 2.802 123.269 120.400 0.112 0.000 2.293 128 K HA 0.708 5.028 4.320 -0.000 0.000 0.267 128 K C -1.348 175.362 176.600 0.184 0.000 1.010 128 K CA -0.506 55.866 56.287 0.142 0.000 0.875 128 K CB 1.191 33.749 32.500 0.097 0.000 1.106 128 K HN 0.813 nan 8.250 nan 0.000 0.450 129 L N 6.127 127.522 121.223 0.286 0.000 2.272 129 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 129 L C -0.321 176.801 176.870 0.420 0.000 1.032 129 L CA -0.873 54.197 54.840 0.384 0.000 0.810 129 L CB 1.061 43.418 42.059 0.497 0.000 1.205 129 L HN 0.599 nan 8.230 nan 0.000 0.422 130 I N 2.656 123.429 120.570 0.338 0.000 2.330 130 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 130 I C 0.820 177.157 176.117 0.367 0.000 1.001 130 I CA -0.189 61.294 61.300 0.306 0.000 1.193 130 I CB 1.772 39.865 38.000 0.155 0.000 1.345 130 I HN 0.735 nan 8.210 nan 0.000 0.461 131 S N 3.779 119.722 115.700 0.405 0.000 2.633 131 S HA 0.082 4.552 4.470 -0.000 0.000 0.257 131 S C 1.328 176.068 174.600 0.233 0.000 1.265 131 S CA 0.155 58.553 58.200 0.329 0.000 0.980 131 S CB 1.168 64.576 63.200 0.347 0.000 1.017 131 S HN 0.720 nan 8.310 nan 0.000 0.577 132 S N -0.128 115.676 115.700 0.174 0.000 2.478 132 S HA -0.031 4.439 4.470 -0.000 0.000 0.222 132 S C 1.007 175.677 174.600 0.116 0.000 1.008 132 S CA 0.596 58.870 58.200 0.122 0.000 0.928 132 S CB -0.618 62.630 63.200 0.080 0.000 0.781 132 S HN 0.865 nan 8.310 nan 0.000 0.518 133 D N 0.001 120.493 120.400 0.152 0.000 2.349 133 D HA 0.290 4.930 4.640 -0.000 0.000 0.214 133 D C 1.383 177.779 176.300 0.160 0.000 1.063 133 D CA 0.710 54.802 54.000 0.153 0.000 0.847 133 D CB -0.120 40.784 40.800 0.173 0.000 0.933 133 D HN 0.626 nan 8.370 nan 0.000 0.513 134 G N -0.320 108.577 108.800 0.162 0.000 2.260 134 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.179 134 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.179 134 G C 0.079 175.005 174.900 0.044 0.000 1.002 134 G CA -0.494 44.654 45.100 0.079 0.000 0.677 134 G HN 0.456 nan 8.290 nan 0.000 0.486 135 H N 1.194 120.303 119.070 0.066 0.000 2.707 135 H HA 0.396 4.952 4.556 -0.000 0.000 0.359 135 H C -0.246 175.074 175.328 -0.014 0.000 1.113 135 H CA 0.585 56.618 56.048 -0.025 0.000 1.422 135 H CB 0.832 30.568 29.762 -0.043 0.000 1.443 135 H HN 0.404 nan 8.280 nan 0.000 0.591 136 E N 2.588 122.729 120.200 -0.099 0.000 2.185 136 E HA 0.239 4.589 4.350 -0.000 0.000 0.261 136 E C -1.069 175.417 176.600 -0.190 0.000 0.879 136 E CA -0.376 56.007 56.400 -0.027 0.000 0.756 136 E CB 1.252 30.936 29.700 -0.026 0.000 1.152 136 E HN 0.296 nan 8.360 nan 0.000 0.416 137 F N 2.736 122.767 119.950 0.135 0.000 2.436 137 F HA 0.475 5.002 4.527 0.000 0.000 0.340 137 F C 0.202 176.070 175.800 0.113 0.000 1.113 137 F CA -0.798 57.275 58.000 0.123 0.000 1.022 137 F CB 1.084 40.162 39.000 0.130 0.000 1.128 137 F HN 0.246 nan 8.300 nan 0.000 0.466 138 I N 4.855 125.563 120.570 0.229 0.000 2.382 138 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 138 I C -0.711 175.496 176.117 0.149 0.000 1.002 138 I CA -0.902 60.492 61.300 0.156 0.000 1.135 138 I CB 1.404 39.455 38.000 0.084 0.000 1.288 138 I HN 0.401 nan 8.210 nan 0.000 0.448 139 V N 1.824 121.824 119.914 0.145 0.000 3.074 139 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 139 V C 0.035 176.152 176.094 0.037 0.000 1.117 139 V CA -0.931 61.428 62.300 0.099 0.000 1.014 139 V CB 1.486 33.425 31.823 0.194 0.000 1.057 139 V HN 0.699 nan 8.190 nan 0.000 0.438 140 K N 0.749 121.101 120.400 -0.079 0.000 2.412 140 K HA 0.628 4.948 4.320 -0.000 0.000 0.281 140 K C 1.411 178.045 176.600 0.056 0.000 1.027 140 K CA 0.667 56.921 56.287 -0.056 0.000 0.989 140 K CB -0.046 32.342 32.500 -0.187 0.000 0.935 140 K HN 1.717 nan 8.250 nan 0.000 0.475 141 R N 1.303 121.837 120.500 0.055 0.000 2.096 141 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 141 R C 2.117 178.447 176.300 0.049 0.000 1.139 141 R CA 2.515 58.646 56.100 0.050 0.000 0.952 141 R CB -1.317 29.003 30.300 0.033 0.000 0.854 141 R HN 0.997 nan 8.270 nan 0.000 0.436 142 E N -0.536 119.712 120.200 0.080 0.000 2.171 142 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 142 E C 1.929 178.538 176.600 0.014 0.000 0.997 142 E CA 1.532 57.961 56.400 0.049 0.000 0.810 142 E CB -0.274 29.467 29.700 0.068 0.000 0.738 142 E HN 0.888 nan 8.360 nan 0.000 0.467 143 H N -0.755 118.267 119.070 -0.079 0.000 2.363 143 H HA -0.002 4.555 4.556 0.000 0.000 0.301 143 H C 2.094 177.199 175.328 -0.373 0.000 1.074 143 H CA 0.935 56.912 56.048 -0.118 0.000 1.354 143 H CB 0.072 29.845 29.762 0.019 0.000 1.397 143 H HN 0.326 nan 8.280 nan 0.000 0.516 144 A N 1.371 124.090 122.820 -0.169 0.000 2.070 144 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 144 A C 2.459 179.774 177.584 -0.449 0.000 1.159 144 A CA 0.626 52.410 52.037 -0.422 0.000 0.656 144 A CB -0.743 18.239 19.000 -0.030 0.000 0.800 144 A HN 0.268 nan 8.150 nan 0.000 0.453 145 L N -0.708 120.361 121.223 -0.255 0.000 2.265 145 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 145 L C 2.557 179.284 176.870 -0.237 0.000 1.117 145 L CA 1.485 56.214 54.840 -0.185 0.000 0.782 145 L CB -1.046 40.946 42.059 -0.112 0.000 0.914 145 L HN 0.331 nan 8.230 nan 0.000 0.441 146 T N -0.769 113.559 114.554 -0.377 0.000 2.751 146 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 146 T C 1.183 175.790 174.700 -0.156 0.000 1.045 146 T CA 1.346 63.276 62.100 -0.283 0.000 1.142 146 T CB -0.190 68.490 68.868 -0.314 0.000 0.851 146 T HN 0.302 nan 8.240 nan 0.000 0.474 147 S N 0.477 116.032 115.700 -0.243 0.000 2.416 147 S HA 0.436 4.906 4.470 -0.000 0.000 0.287 147 S C 1.638 176.220 174.600 -0.030 0.000 1.139 147 S CA -0.240 57.955 58.200 -0.009 0.000 1.058 147 S CB 0.877 64.149 63.200 0.120 0.000 0.967 147 S HN 0.376 nan 8.310 nan 0.000 0.495 148 G N 4.294 113.083 108.800 -0.018 0.000 2.513 148 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 148 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 148 G C 1.319 176.193 174.900 -0.044 0.000 1.160 148 G CA 1.669 46.748 45.100 -0.034 0.000 0.767 148 G HN 0.713 nan 8.290 nan 0.000 0.571 149 T N 1.187 115.704 114.554 -0.061 0.000 2.684 149 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 149 T C 2.385 177.071 174.700 -0.023 0.000 1.036 149 T CA 1.187 63.227 62.100 -0.099 0.000 1.148 149 T CB -0.174 68.551 68.868 -0.237 0.000 0.863 149 T HN 0.271 nan 8.240 nan 0.000 0.436 150 I N 1.435 122.031 120.570 0.043 0.000 2.252 150 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 150 I C 3.170 179.296 176.117 0.015 0.000 1.102 150 I CA 1.569 62.915 61.300 0.077 0.000 1.385 150 I CB -0.609 37.469 38.000 0.131 0.000 1.064 150 I HN 0.259 nan 8.210 nan 0.000 0.414 151 K N 1.119 121.508 120.400 -0.018 0.000 2.113 151 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 151 K C 2.187 178.774 176.600 -0.020 0.000 1.047 151 K CA 1.835 58.104 56.287 -0.030 0.000 0.928 151 K CB -1.314 31.160 32.500 -0.043 0.000 0.716 151 K HN 0.524 nan 8.250 nan 0.000 0.446 152 A N 0.021 122.828 122.820 -0.021 0.000 1.872 152 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 152 A C 2.642 180.218 177.584 -0.014 0.000 1.187 152 A CA 2.218 54.242 52.037 -0.021 0.000 0.614 152 A CB -0.326 18.656 19.000 -0.031 0.000 0.826 152 A HN 0.427 nan 8.150 nan 0.000 0.442 153 M N -0.659 118.935 119.600 -0.010 0.000 2.346 153 M HA 0.084 4.564 4.480 -0.000 0.000 0.263 153 M C 1.448 177.745 176.300 -0.004 0.000 1.064 153 M CA 1.013 56.310 55.300 -0.006 0.000 1.083 153 M CB -2.474 30.125 32.600 -0.002 0.000 1.399 153 M HN 0.657 nan 8.290 nan 0.000 0.435 167 E N 0.259 120.469 120.200 0.017 0.000 2.272 167 E HA 0.664 5.014 4.350 -0.000 0.000 0.269 167 E C -1.760 174.834 176.600 -0.011 0.000 0.877 167 E CA -0.625 55.786 56.400 0.019 0.000 0.755 167 E CB 2.797 32.506 29.700 0.014 0.000 1.192 167 E HN 0.229 nan 8.360 nan 0.000 0.422 168 V N 3.353 123.254 119.914 -0.022 0.000 2.823 168 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 168 V C -0.465 175.485 176.094 -0.240 0.000 1.072 168 V CA -0.923 61.286 62.300 -0.151 0.000 0.937 168 V CB 2.210 33.924 31.823 -0.181 0.000 1.013 168 V HN 0.624 nan 8.190 nan 0.000 0.430 169 N N 1.605 120.072 118.700 -0.388 0.000 2.269 169 N HA 0.584 5.324 4.740 -0.000 0.000 0.304 169 N C -1.683 173.526 175.510 -0.502 0.000 1.072 169 N CA -0.329 52.537 53.050 -0.306 0.000 0.802 169 N CB 1.967 40.388 38.487 -0.111 0.000 1.348 169 N HN 0.471 nan 8.380 nan 0.000 0.484 170 F N 1.974 121.974 119.950 0.083 0.000 2.564 170 F HA 0.405 4.932 4.527 -0.001 0.000 0.361 170 F C 1.507 177.308 175.800 0.003 0.000 1.161 170 F CA -0.602 57.428 58.000 0.049 0.000 1.198 170 F CB 0.873 39.908 39.000 0.059 0.000 1.424 170 F HN 0.296 nan 8.300 nan 0.000 0.517 171 R N 0.079 120.640 120.500 0.102 0.000 2.249 171 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 171 R C 1.162 177.481 176.300 0.032 0.000 1.121 171 R CA 1.107 57.241 56.100 0.057 0.000 0.997 171 R CB 0.050 30.364 30.300 0.024 0.000 0.867 171 R HN 0.393 nan 8.270 nan 0.000 0.465 172 E N -0.176 120.028 120.200 0.006 0.000 2.389 172 E HA 0.138 4.488 4.350 -0.000 0.000 0.199 172 E C 0.226 176.784 176.600 -0.071 0.000 0.978 172 E CA 0.359 56.719 56.400 -0.068 0.000 0.912 172 E CB 0.619 30.206 29.700 -0.188 0.000 0.907 172 E HN 0.274 nan 8.360 nan 0.000 0.494 173 I N 4.319 124.867 120.570 -0.037 0.000 2.330 173 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 173 I C -2.298 173.788 176.117 -0.051 0.000 1.001 173 I CA -2.232 59.009 61.300 -0.099 0.000 1.193 173 I CB 1.631 39.518 38.000 -0.190 0.000 1.345 173 I HN -0.250 nan 8.210 nan 0.000 0.461 174 P HA 0.097 nan 4.420 nan 0.000 0.276 174 P C 0.709 177.959 177.300 -0.084 0.000 1.244 174 P CA -0.371 62.711 63.100 -0.031 0.000 0.801 174 P CB 1.243 32.944 31.700 0.001 0.000 1.006 175 S N 1.455 117.184 115.700 0.049 0.000 2.374 175 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 175 S C 1.824 176.405 174.600 -0.032 0.000 1.037 175 S CA 1.633 59.878 58.200 0.075 0.000 1.024 175 S CB -1.859 61.311 63.200 -0.050 0.000 0.861 175 S HN 0.711 nan 8.310 nan 0.000 0.456 176 H N 0.730 119.767 119.070 -0.055 0.000 2.518 176 H HA 0.118 4.674 4.556 0.000 0.000 0.289 176 H C 1.727 177.000 175.328 -0.093 0.000 1.051 176 H CA 1.274 57.282 56.048 -0.066 0.000 1.280 176 H CB -0.413 29.316 29.762 -0.054 0.000 1.380 176 H HN 0.445 nan 8.280 nan 0.000 0.566 177 V N 0.708 120.261 119.914 -0.602 0.000 2.672 177 V HA -0.104 4.016 4.120 -0.000 0.000 0.242 177 V C 2.621 178.491 176.094 -0.374 0.000 1.059 177 V CA 0.697 62.711 62.300 -0.477 0.000 1.081 177 V CB -0.325 31.192 31.823 -0.510 0.000 0.752 177 V HN 0.244 nan 8.190 nan 0.000 0.472 178 L N 1.283 122.262 121.223 -0.406 0.000 2.131 178 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 178 L C 2.657 179.079 176.870 -0.747 0.000 1.092 178 L CA 2.393 56.918 54.840 -0.525 0.000 0.759 178 L CB -0.659 41.126 42.059 -0.456 0.000 0.903 178 L HN 0.514 nan 8.230 nan 0.000 0.435 179 S N -0.887 114.363 115.700 -0.751 0.000 2.343 179 S HA -0.272 4.197 4.470 -0.000 0.000 0.219 179 S C 2.132 176.558 174.600 -0.291 0.000 1.033 179 S CA 1.231 59.071 58.200 -0.599 0.000 1.014 179 S CB -0.667 62.475 63.200 -0.096 0.000 0.915 179 S HN 0.321 nan 8.310 nan 0.000 0.435 180 K N 1.388 121.670 120.400 -0.197 0.000 2.089 180 K HA -0.026 4.294 4.320 -0.000 0.000 0.210 180 K C 1.949 178.503 176.600 -0.077 0.000 1.048 180 K CA 1.612 57.846 56.287 -0.088 0.000 0.926 180 K CB -1.207 31.250 32.500 -0.070 0.000 0.714 180 K HN 0.350 nan 8.250 nan 0.000 0.448 181 V N -0.174 119.576 119.914 -0.273 0.000 2.332 181 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 181 V C 2.443 178.110 176.094 -0.712 0.000 1.055 181 V CA 1.970 63.989 62.300 -0.469 0.000 1.038 181 V CB -0.598 30.885 31.823 -0.566 0.000 0.651 181 V HN 0.437 nan 8.190 nan 0.000 0.450 182 C N -0.366 118.635 119.300 -0.498 0.000 2.429 182 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 182 C C 2.850 177.845 174.990 0.009 0.000 1.262 182 C CA 1.287 60.156 59.018 -0.248 0.000 1.733 182 C CB -0.941 26.754 27.740 -0.074 0.000 2.010 182 C HN 0.544 nan 8.230 nan 0.000 0.483 183 M N -0.683 118.949 119.600 0.053 0.000 2.159 183 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 183 M C 2.159 178.668 176.300 0.349 0.000 1.063 183 M CA 1.863 57.286 55.300 0.205 0.000 1.110 183 M CB -0.696 32.006 32.600 0.169 0.000 1.374 183 M HN 0.518 nan 8.290 nan 0.000 0.411 184 Y N 0.764 121.174 120.300 0.185 0.000 2.274 184 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 184 Y C 1.811 177.841 175.900 0.217 0.000 1.145 184 Y CA 1.408 59.531 58.100 0.038 0.000 1.203 184 Y CB -0.199 38.056 38.460 -0.342 0.000 0.984 184 Y HN 0.004 nan 8.280 nan 0.000 0.533 185 F N 0.306 120.317 119.950 0.102 0.000 2.075 185 F HA -0.213 4.313 4.527 -0.000 0.000 0.297 185 F C 2.553 178.379 175.800 0.042 0.000 1.113 185 F CA 1.775 59.797 58.000 0.038 0.000 1.218 185 F CB -1.520 37.574 39.000 0.157 0.000 0.984 185 F HN -0.021 nan 8.300 nan 0.000 0.472 186 T N -0.435 114.366 114.554 0.413 0.000 2.635 186 T HA -0.315 4.035 4.350 -0.000 0.000 0.267 186 T C 1.799 176.629 174.700 0.218 0.000 1.040 186 T CA 1.891 64.219 62.100 0.380 0.000 1.156 186 T CB -1.015 68.049 68.868 0.326 0.000 0.863 186 T HN 0.410 nan 8.240 nan 0.000 0.430 187 Y N 2.365 122.730 120.300 0.108 0.000 2.224 187 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 187 Y C 2.399 178.310 175.900 0.018 0.000 1.146 187 Y CA 1.800 59.996 58.100 0.160 0.000 1.182 187 Y CB -0.176 38.414 38.460 0.216 0.000 0.983 187 Y HN 0.019 nan 8.280 nan 0.000 0.524 188 K N 0.348 120.598 120.400 -0.250 0.000 2.001 188 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 188 K C 1.826 178.269 176.600 -0.261 0.000 1.048 188 K CA 2.155 58.206 56.287 -0.393 0.000 0.932 188 K CB -0.902 31.297 32.500 -0.501 0.000 0.715 188 K HN 0.257 nan 8.250 nan 0.000 0.437 189 V N 0.978 120.743 119.914 -0.248 0.000 2.343 189 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 189 V C 2.954 178.895 176.094 -0.255 0.000 1.051 189 V CA 2.554 64.674 62.300 -0.300 0.000 1.036 189 V CB -1.273 30.203 31.823 -0.578 0.000 0.654 189 V HN 0.556 nan 8.190 nan 0.000 0.451 190 R N -0.528 119.827 120.500 -0.242 0.000 2.080 190 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 190 R C 1.986 178.005 176.300 -0.468 0.000 1.137 190 R CA 2.341 58.230 56.100 -0.350 0.000 0.943 190 R CB -1.595 28.448 30.300 -0.427 0.000 0.846 190 R HN 0.698 nan 8.270 nan 0.000 0.431 191 Y N 0.861 121.009 120.300 -0.252 0.000 2.461 191 Y HA 0.281 4.831 4.550 -0.000 0.000 0.277 191 Y C 2.821 178.592 175.900 -0.215 0.000 1.182 191 Y CA 0.556 58.506 58.100 -0.250 0.000 1.276 191 Y CB -0.522 37.712 38.460 -0.378 0.000 1.087 191 Y HN 0.462 nan 8.280 nan 0.000 0.519 192 T N -0.694 113.792 114.554 -0.113 0.000 3.320 192 T HA 0.123 4.473 4.350 -0.000 0.000 0.258 192 T C 1.039 175.697 174.700 -0.069 0.000 1.176 192 T CA 1.289 63.331 62.100 -0.097 0.000 1.037 192 T CB -1.297 67.499 68.868 -0.120 0.000 0.958 192 T HN 0.432 nan 8.240 nan 0.000 0.545 193 N N -1.143 117.522 118.700 -0.058 0.000 2.704 193 N HA 0.639 5.379 4.740 -0.000 0.000 0.226 193 N C 0.002 175.494 175.510 -0.030 0.000 1.368 193 N CA 0.558 53.583 53.050 -0.043 0.000 1.385 193 N CB -0.763 37.692 38.487 -0.053 0.000 1.500 193 N HN 1.218 nan 8.380 nan 0.000 0.580 198 I N 5.101 125.652 120.570 -0.031 0.000 2.331 198 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 198 I C -1.552 174.471 176.117 -0.157 0.000 0.998 198 I CA -1.754 59.435 61.300 -0.186 0.000 1.267 198 I CB 1.556 39.464 38.000 -0.153 0.000 1.386 198 I HN 0.470 nan 8.210 nan 0.000 0.476 199 P HA 0.296 nan 4.420 nan 0.000 0.285 199 P C -0.848 176.484 177.300 0.052 0.000 1.269 199 P CA -0.667 62.391 63.100 -0.069 0.000 0.844 199 P CB 1.060 32.716 31.700 -0.073 0.000 1.094 200 E N 0.648 120.871 120.200 0.039 0.000 2.442 200 E HA 0.038 4.388 4.350 -0.000 0.000 0.262 200 E C -1.289 175.322 176.600 0.018 0.000 1.004 200 E CA -0.109 56.319 56.400 0.046 0.000 0.928 200 E CB 0.015 29.721 29.700 0.010 0.000 0.937 200 E HN 0.322 nan 8.360 nan 0.000 0.446 201 F N 7.340 127.175 119.950 -0.191 0.000 2.303 201 F HA 0.378 4.906 4.527 0.001 0.000 0.368 201 F C -1.973 173.712 175.800 -0.192 0.000 1.105 201 F CA -2.626 55.159 58.000 -0.358 0.000 1.153 201 F CB 0.604 39.233 39.000 -0.618 0.000 1.362 201 F HN 0.372 nan 8.300 nan 0.000 0.511 202 P HA 0.199 nan 4.420 nan 0.000 0.268 202 P C -0.794 176.285 177.300 -0.370 0.000 1.204 202 P CA 0.166 63.074 63.100 -0.320 0.000 0.768 202 P CB 1.419 32.954 31.700 -0.275 0.000 0.842 203 I N 1.607 122.077 120.570 -0.167 0.000 2.531 203 I HA 0.302 4.472 4.170 -0.000 0.000 0.283 203 I C 0.194 176.272 176.117 -0.065 0.000 1.083 203 I CA -1.049 60.191 61.300 -0.100 0.000 1.071 203 I CB 1.867 39.864 38.000 -0.007 0.000 1.210 203 I HN 0.332 nan 8.210 nan 0.000 0.450 204 A N 7.883 130.664 122.820 -0.065 0.000 2.477 204 A HA 0.398 4.718 4.320 -0.000 0.000 0.246 204 A C -1.579 175.990 177.584 -0.026 0.000 1.078 204 A CA -0.904 51.107 52.037 -0.043 0.000 0.770 204 A CB -0.056 18.919 19.000 -0.041 0.000 1.011 204 A HN 0.537 nan 8.150 nan 0.000 0.494 205 P HA -0.183 nan 4.420 nan 0.000 0.216 205 P C 0.791 178.085 177.300 -0.010 0.000 1.153 205 P CA 1.520 64.611 63.100 -0.015 0.000 0.858 205 P CB 0.147 31.837 31.700 -0.016 0.000 0.789 206 E N -0.750 119.442 120.200 -0.012 0.000 2.331 206 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 206 E C 1.531 178.141 176.600 0.018 0.000 1.008 206 E CA 0.975 57.370 56.400 -0.008 0.000 0.843 206 E CB -0.822 28.862 29.700 -0.026 0.000 0.761 206 E HN 0.477 nan 8.360 nan 0.000 0.507 207 I N -4.476 116.111 120.570 0.027 0.000 4.082 207 I HA 0.417 4.587 4.170 -0.000 0.000 0.337 207 I C 1.676 177.802 176.117 0.015 0.000 1.352 207 I CA -0.020 61.319 61.300 0.065 0.000 1.097 207 I CB 0.356 38.417 38.000 0.101 0.000 1.048 207 I HN -0.080 nan 8.210 nan 0.000 0.393 208 A N 1.950 124.770 122.820 0.001 0.000 1.898 208 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 208 A C 2.210 179.781 177.584 -0.021 0.000 1.181 208 A CA 1.693 53.722 52.037 -0.013 0.000 0.620 208 A CB -0.800 18.193 19.000 -0.012 0.000 0.819 208 A HN 0.492 nan 8.150 nan 0.000 0.442 209 L N -0.834 120.381 121.223 -0.013 0.000 1.994 209 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 209 L C 2.608 179.461 176.870 -0.027 0.000 1.071 209 L CA 1.846 56.676 54.840 -0.017 0.000 0.745 209 L CB -0.750 41.304 42.059 -0.009 0.000 0.892 209 L HN 0.450 nan 8.230 nan 0.000 0.431 210 E N -0.085 120.101 120.200 -0.024 0.000 2.153 210 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 210 E C 2.061 178.607 176.600 -0.089 0.000 0.988 210 E CA 0.935 57.303 56.400 -0.052 0.000 0.811 210 E CB -0.066 29.606 29.700 -0.047 0.000 0.746 210 E HN 0.238 nan 8.360 nan 0.000 0.466 211 L N 0.758 121.931 121.223 -0.083 0.000 2.109 211 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 211 L C 2.066 178.875 176.870 -0.102 0.000 1.086 211 L CA 1.179 55.954 54.840 -0.108 0.000 0.760 211 L CB -0.400 41.609 42.059 -0.084 0.000 0.910 211 L HN 0.135 nan 8.230 nan 0.000 0.437 212 L N -0.639 120.539 121.223 -0.073 0.000 2.017 212 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 212 L C 2.351 179.191 176.870 -0.049 0.000 1.073 212 L CA 1.985 56.786 54.840 -0.065 0.000 0.745 212 L CB -0.543 41.490 42.059 -0.044 0.000 0.894 212 L HN 0.296 nan 8.230 nan 0.000 0.432 213 M N -0.718 118.858 119.600 -0.040 0.000 2.108 213 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 213 M C 2.338 178.636 176.300 -0.003 0.000 1.066 213 M CA 1.849 57.138 55.300 -0.019 0.000 1.107 213 M CB -0.876 31.703 32.600 -0.034 0.000 1.356 213 M HN 0.491 nan 8.290 nan 0.000 0.406 214 A N 0.637 123.425 122.820 -0.053 0.000 1.883 214 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 214 A C 2.426 180.004 177.584 -0.009 0.000 1.186 214 A CA 2.124 54.130 52.037 -0.052 0.000 0.624 214 A CB -0.986 17.921 19.000 -0.156 0.000 0.822 214 A HN 0.511 nan 8.150 nan 0.000 0.444 215 A N 0.148 122.925 122.820 -0.072 0.000 1.933 215 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 215 A C 1.968 179.539 177.584 -0.022 0.000 1.175 215 A CA 2.227 54.212 52.037 -0.087 0.000 0.628 215 A CB -0.782 18.120 19.000 -0.163 0.000 0.814 215 A HN 0.647 nan 8.150 nan 0.000 0.444 216 N N -0.896 117.808 118.700 0.007 0.000 2.058 216 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 216 N C 1.437 176.995 175.510 0.080 0.000 1.037 216 N CA 2.036 55.106 53.050 0.034 0.000 0.848 216 N CB -0.495 38.016 38.487 0.041 0.000 1.021 216 N HN 0.418 nan 8.380 nan 0.000 0.422 217 F N 0.542 120.477 119.950 -0.024 0.000 2.186 217 F HA 0.105 4.632 4.527 0.000 0.000 0.299 217 F C 1.655 177.469 175.800 0.024 0.000 1.090 217 F CA 1.022 59.025 58.000 0.004 0.000 1.307 217 F CB -0.084 38.919 39.000 0.004 0.000 1.019 217 F HN 0.071 nan 8.300 nan 0.000 0.489 218 L N 0.109 121.340 121.223 0.013 0.000 2.591 218 L HA -0.001 4.339 4.340 -0.000 0.000 0.228 218 L C 0.136 176.984 176.870 -0.036 0.000 1.133 218 L CA 0.634 55.449 54.840 -0.043 0.000 0.880 218 L CB -0.696 41.407 42.059 0.074 0.000 1.033 218 L HN 0.124 nan 8.230 nan 0.000 0.450 219 D N 0.623 120.998 120.400 -0.042 0.000 2.803 219 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 219 D C -0.418 175.890 176.300 0.013 0.000 1.182 219 D CA 0.764 54.749 54.000 -0.026 0.000 0.726 219 D CB -0.872 39.898 40.800 -0.049 0.000 0.987 219 D HN 0.446 nan 8.370 nan 0.000 0.412 220 C N 0.000 119.313 119.300 0.022 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.061 59.018 0.072 0.000 1.963 220 C CB 0.000 27.877 27.740 0.229 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568