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 2fkl_1_A DATA FIRST_RESID 126 DATA SEQUENCE ALLVPDKcKF LHQERMDVcE THLHWHTVAK ETcSEKSTNL HDYGMLLPcG DATA SEQUENCE IDKFRGVEFV ccPL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 126 A C 0.000 177.596 177.584 0.021 0.000 1.274 126 A CA 0.000 52.038 52.037 0.003 0.000 0.836 126 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 127 L N 3.083 124.336 121.223 0.050 0.000 2.289 127 L HA 0.410 4.766 4.340 0.026 0.000 0.285 127 L C -0.159 176.742 176.870 0.052 0.000 1.049 127 L CA -0.926 53.966 54.840 0.086 0.000 0.804 127 L CB 1.231 43.403 42.059 0.187 0.000 1.195 127 L HN 0.601 nan 8.230 nan 0.000 0.428 128 L N 3.987 125.239 121.223 0.049 0.000 2.416 128 L HA 0.216 4.571 4.340 0.026 0.000 0.272 128 L C -0.113 176.784 176.870 0.045 0.000 1.161 128 L CA 0.091 54.947 54.840 0.027 0.000 0.845 128 L CB 1.581 43.655 42.059 0.026 0.000 1.119 128 L HN 0.290 nan 8.230 nan 0.000 0.464 129 V N 6.117 126.039 119.914 0.013 0.000 2.328 129 V HA 0.348 4.484 4.120 0.026 0.000 0.278 129 V C -1.796 174.278 176.094 -0.033 0.000 1.021 129 V CA -1.204 61.104 62.300 0.013 0.000 0.838 129 V CB 1.289 33.130 31.823 0.030 0.000 0.999 129 V HN 0.739 nan 8.190 nan 0.000 0.447 130 P HA 0.403 nan 4.420 nan 0.000 0.281 130 P C -0.134 177.116 177.300 -0.084 0.000 1.281 130 P CA -0.627 62.418 63.100 -0.092 0.000 0.811 130 P CB 0.322 31.931 31.700 -0.152 0.000 1.154 131 D N -0.032 120.330 120.400 -0.064 0.000 2.781 131 D HA -0.240 4.416 4.640 0.026 0.000 0.221 131 D C 0.110 176.385 176.300 -0.042 0.000 1.224 131 D CA 1.403 55.373 54.000 -0.050 0.000 0.625 131 D CB -1.042 39.724 40.800 -0.056 0.000 0.987 131 D HN 0.577 nan 8.370 nan 0.000 0.402 132 K N -1.469 118.911 120.400 -0.033 0.000 3.129 132 K HA -0.271 4.065 4.320 0.026 0.000 0.273 132 K C -0.409 176.179 176.600 -0.019 0.000 1.123 132 K CA 0.813 57.087 56.287 -0.022 0.000 0.800 132 K CB -1.901 30.590 32.500 -0.015 0.000 1.238 132 K HN 0.521 nan 8.250 nan 0.000 0.492 133 c N 0.367 118.950 118.600 -0.029 0.000 2.480 133 c HA 0.407 4.992 4.570 0.026 0.000 0.358 133 c C 0.642 174.736 174.090 0.007 0.000 1.309 133 c CA -0.579 55.740 56.329 -0.016 0.000 2.465 133 c CB 0.912 43.396 42.510 -0.042 0.000 2.379 133 c HN 0.321 nan 8.230 nan 0.000 0.642 134 K N 0.146 120.555 120.400 0.015 0.000 2.203 134 K HA 0.549 4.885 4.320 0.026 0.000 0.251 134 K C -1.146 175.462 176.600 0.012 0.000 0.944 134 K CA -0.191 56.107 56.287 0.018 0.000 0.829 134 K CB 1.622 34.120 32.500 -0.003 0.000 1.125 134 K HN 0.566 nan 8.250 nan 0.000 0.430 135 F N 3.398 123.266 119.950 -0.135 0.000 2.415 135 F HA 0.466 4.995 4.527 0.004 0.000 0.348 135 F C -1.307 174.326 175.800 -0.279 0.000 1.119 135 F CA -0.718 57.162 58.000 -0.199 0.000 1.069 135 F CB 0.600 39.502 39.000 -0.163 0.000 1.124 135 F HN 0.278 nan 8.300 nan 0.000 0.472 136 L N 6.659 127.225 121.223 -1.095 0.000 2.410 136 L HA 0.479 4.835 4.340 0.026 0.000 0.270 136 L C -0.930 175.329 176.870 -1.019 0.000 0.983 136 L CA -0.789 53.496 54.840 -0.923 0.000 0.822 136 L CB 2.259 43.657 42.059 -1.101 0.000 1.285 136 L HN 0.738 nan 8.230 nan 0.000 0.409 137 H N 0.843 119.594 119.070 -0.533 0.000 2.679 137 H HA 0.795 5.363 4.556 0.019 0.000 0.367 137 H C -1.300 173.994 175.328 -0.058 0.000 1.162 137 H CA -0.974 54.915 56.048 -0.265 0.000 1.181 137 H CB 2.431 32.142 29.762 -0.085 0.000 1.693 137 H HN 0.537 nan 8.280 nan 0.000 0.538 138 Q N 1.569 121.355 119.800 -0.023 0.000 2.309 138 Q HA 0.290 4.646 4.340 0.026 0.000 0.273 138 Q C -1.816 174.108 176.000 -0.127 0.000 1.040 138 Q CA -0.733 55.036 55.803 -0.056 0.000 0.834 138 Q CB 2.902 31.726 28.738 0.143 0.000 1.345 138 Q HN 0.847 nan 8.270 nan 0.000 0.414 139 E N 2.846 122.994 120.200 -0.087 0.000 2.311 139 E HA 0.431 4.797 4.350 0.026 0.000 0.281 139 E C -1.674 174.948 176.600 0.037 0.000 0.905 139 E CA -0.419 55.943 56.400 -0.063 0.000 0.778 139 E CB 1.496 31.146 29.700 -0.082 0.000 1.240 139 E HN 0.512 nan 8.360 nan 0.000 0.410 140 R N 4.553 125.123 120.500 0.116 0.000 2.467 140 R HA 0.243 4.598 4.340 0.026 0.000 0.299 140 R C 1.103 177.477 176.300 0.125 0.000 1.120 140 R CA -0.203 55.978 56.100 0.135 0.000 0.940 140 R CB 0.996 31.415 30.300 0.198 0.000 1.161 140 R HN 0.673 nan 8.270 nan 0.000 0.506 141 M N 2.607 122.255 119.600 0.081 0.000 2.146 141 M HA -0.251 4.245 4.480 0.026 0.000 0.256 141 M C 0.603 176.948 176.300 0.074 0.000 1.075 141 M CA 2.233 57.575 55.300 0.069 0.000 1.082 141 M CB 0.023 32.652 32.600 0.048 0.000 1.355 141 M HN 0.578 nan 8.290 nan 0.000 0.402 142 D N -0.201 120.242 120.400 0.072 0.000 2.352 142 D HA 0.043 4.699 4.640 0.026 0.000 0.232 142 D C 0.074 176.415 176.300 0.068 0.000 1.055 142 D CA 0.141 54.176 54.000 0.058 0.000 0.891 142 D CB -0.123 40.704 40.800 0.044 0.000 0.897 142 D HN 0.286 nan 8.370 nan 0.000 0.529 143 V N 0.871 120.853 119.914 0.113 0.000 2.531 143 V HA 0.221 4.357 4.120 0.026 0.000 0.301 143 V C -0.717 175.492 176.094 0.192 0.000 1.034 143 V CA -1.013 61.372 62.300 0.141 0.000 0.865 143 V CB 2.201 34.162 31.823 0.230 0.000 0.995 143 V HN 0.339 nan 8.190 nan 0.000 0.424 144 c N 5.368 124.044 118.600 0.128 0.000 2.534 144 c HA 0.763 5.349 4.570 0.026 0.000 0.309 144 c C -0.324 173.830 174.090 0.106 0.000 1.072 144 c CA -0.218 56.201 56.329 0.150 0.000 1.441 144 c CB -0.260 42.294 42.510 0.073 0.000 1.906 144 c HN 1.047 nan 8.230 nan 0.000 0.429 145 E N 1.797 122.131 120.200 0.223 0.000 2.393 145 E HA 0.673 5.039 4.350 0.026 0.000 0.265 145 E C 0.063 176.784 176.600 0.200 0.000 0.941 145 E CA -0.353 56.052 56.400 0.008 0.000 0.801 145 E CB 2.009 31.428 29.700 -0.467 0.000 1.313 145 E HN 0.712 nan 8.360 nan 0.000 0.435 146 T N -1.561 113.044 114.554 0.085 0.000 2.828 146 T HA 0.010 4.376 4.350 0.026 0.000 0.290 146 T C 1.268 176.229 174.700 0.435 0.000 1.019 146 T CA -0.152 62.096 62.100 0.246 0.000 1.031 146 T CB 0.825 69.775 68.868 0.137 0.000 1.001 146 T HN 0.691 nan 8.240 nan 0.000 0.531 147 H N 0.810 120.155 119.070 0.458 0.000 2.352 147 H HA -0.110 4.460 4.556 0.023 0.000 0.299 147 H C 1.874 177.368 175.328 0.276 0.000 1.097 147 H CA 1.858 58.172 56.048 0.443 0.000 1.311 147 H CB -0.154 29.831 29.762 0.372 0.000 1.377 147 H HN 0.501 nan 8.280 nan 0.000 0.504 148 L N 1.199 122.352 121.223 -0.116 0.000 2.042 148 L HA -0.183 4.173 4.340 0.026 0.000 0.210 148 L C 2.659 179.440 176.870 -0.148 0.000 1.076 148 L CA 2.443 57.158 54.840 -0.208 0.000 0.749 148 L CB -1.238 40.809 42.059 -0.020 0.000 0.893 148 L HN 0.366 nan 8.230 nan 0.000 0.432 149 H N -1.746 117.206 119.070 -0.197 0.000 2.293 149 H HA -0.228 4.342 4.556 0.023 0.000 0.300 149 H C 1.877 176.990 175.328 -0.357 0.000 1.082 149 H CA 2.513 58.359 56.048 -0.338 0.000 1.308 149 H CB -0.606 28.840 29.762 -0.527 0.000 1.375 149 H HN 0.485 nan 8.280 nan 0.000 0.495 150 W N -0.662 120.542 121.300 -0.160 0.000 2.388 150 W HA -0.102 4.592 4.660 0.057 0.000 0.294 150 W C 2.615 178.882 176.519 -0.419 0.000 1.212 150 W CA 0.994 58.187 57.345 -0.254 0.000 1.271 150 W CB -0.322 29.117 29.460 -0.035 0.000 1.126 150 W HN 0.391 nan 8.180 nan 0.000 0.535 151 H N -0.196 118.664 119.070 -0.352 0.000 2.387 151 H HA -0.118 4.452 4.556 0.023 0.000 0.299 151 H C 1.998 177.022 175.328 -0.507 0.000 1.090 151 H CA 2.371 58.030 56.048 -0.647 0.000 1.332 151 H CB -0.318 29.016 29.762 -0.713 0.000 1.386 151 H HN -0.173 nan 8.280 nan 0.000 0.516 152 T N -0.280 113.989 114.554 -0.474 0.000 2.737 152 T HA -0.118 4.248 4.350 0.026 0.000 0.265 152 T C 2.274 176.694 174.700 -0.466 0.000 1.038 152 T CA 1.397 63.224 62.100 -0.455 0.000 1.144 152 T CB -0.550 68.121 68.868 -0.328 0.000 0.866 152 T HN 0.144 nan 8.240 nan 0.000 0.434 153 V N 2.039 121.661 119.914 -0.486 0.000 2.282 153 V HA -0.259 3.877 4.120 0.026 0.000 0.249 153 V C 2.914 178.718 176.094 -0.483 0.000 1.057 153 V CA 1.956 64.010 62.300 -0.410 0.000 1.032 153 V CB -1.343 30.290 31.823 -0.318 0.000 0.645 153 V HN 0.554 nan 8.190 nan 0.000 0.447 154 A N -0.474 121.923 122.820 -0.706 0.000 1.865 154 A HA -0.293 4.043 4.320 0.026 0.000 0.217 154 A C 2.374 179.512 177.584 -0.744 0.000 1.191 154 A CA 2.334 53.638 52.037 -1.221 0.000 0.623 154 A CB -0.557 17.722 19.000 -1.203 0.000 0.826 154 A HN 0.524 nan 8.150 nan 0.000 0.444 155 K N -0.371 119.656 120.400 -0.621 0.000 2.097 155 K HA -0.161 4.175 4.320 0.026 0.000 0.206 155 K C 1.844 178.277 176.600 -0.279 0.000 1.049 155 K CA 1.613 57.639 56.287 -0.435 0.000 0.933 155 K CB -0.150 32.023 32.500 -0.545 0.000 0.717 155 K HN 0.630 nan 8.250 nan 0.000 0.442 156 E N -0.687 119.344 120.200 -0.282 0.000 2.274 156 E HA -0.092 4.274 4.350 0.026 0.000 0.194 156 E C 1.558 178.086 176.600 -0.119 0.000 0.996 156 E CA 1.207 57.499 56.400 -0.179 0.000 0.840 156 E CB 0.233 29.828 29.700 -0.174 0.000 0.772 156 E HN 0.327 nan 8.360 nan 0.000 0.491 157 T N -0.133 114.341 114.554 -0.132 0.000 2.894 157 T HA -0.086 4.279 4.350 0.026 0.000 0.258 157 T C 2.057 176.789 174.700 0.053 0.000 1.043 157 T CA 0.578 62.675 62.100 -0.004 0.000 1.141 157 T CB -0.224 68.701 68.868 0.096 0.000 0.873 157 T HN 0.281 nan 8.240 nan 0.000 0.449 158 c N 1.255 119.881 118.600 0.043 0.000 2.453 158 c HA -0.025 4.561 4.570 0.026 0.000 0.277 158 c C 3.248 177.351 174.090 0.021 0.000 1.262 158 c CA 0.960 57.331 56.329 0.070 0.000 1.718 158 c CB -1.170 41.383 42.510 0.071 0.000 2.031 158 c HN 0.587 nan 8.230 nan 0.000 0.480 159 S N 0.316 116.004 115.700 -0.021 0.000 2.370 159 S HA -0.243 4.243 4.470 0.026 0.000 0.226 159 S C 1.957 176.548 174.600 -0.014 0.000 1.033 159 S CA 1.955 60.140 58.200 -0.026 0.000 1.011 159 S CB -0.489 62.678 63.200 -0.056 0.000 0.852 159 S HN 0.744 nan 8.310 nan 0.000 0.457 160 E N 0.192 120.384 120.200 -0.014 0.000 2.209 160 E HA -0.125 4.241 4.350 0.026 0.000 0.196 160 E C 1.032 177.636 176.600 0.007 0.000 0.993 160 E CA 0.921 57.317 56.400 -0.006 0.000 0.819 160 E CB 0.025 29.722 29.700 -0.004 0.000 0.745 160 E HN 0.497 nan 8.360 nan 0.000 0.477 161 K N 0.018 120.428 120.400 0.017 0.000 2.440 161 K HA 0.163 4.499 4.320 0.026 0.000 0.206 161 K C -0.251 176.359 176.600 0.018 0.000 1.025 161 K CA 0.249 56.548 56.287 0.020 0.000 1.135 161 K CB 0.906 33.424 32.500 0.030 0.000 0.856 161 K HN -0.089 nan 8.250 nan 0.000 0.502 162 S N 1.231 116.938 115.700 0.013 0.000 3.797 162 S HA -0.140 4.346 4.470 0.026 0.000 0.374 162 S C -0.096 174.515 174.600 0.019 0.000 0.970 162 S CA 1.136 59.343 58.200 0.012 0.000 1.177 162 S CB -1.785 61.421 63.200 0.010 0.000 0.891 162 S HN 0.698 nan 8.310 nan 0.000 0.491 163 T N -1.371 113.199 114.554 0.026 0.000 2.894 163 T HA 0.628 4.993 4.350 0.026 0.000 0.309 163 T C -0.897 173.830 174.700 0.044 0.000 1.208 163 T CA -1.002 61.120 62.100 0.037 0.000 1.016 163 T CB 1.434 70.329 68.868 0.045 0.000 1.192 163 T HN 0.067 nan 8.240 nan 0.000 0.491 164 N N 0.866 119.602 118.700 0.060 0.000 2.515 164 N HA 0.393 5.148 4.740 0.026 0.000 0.279 164 N C -0.720 174.853 175.510 0.106 0.000 1.164 164 N CA -0.653 52.439 53.050 0.070 0.000 0.982 164 N CB 1.400 39.935 38.487 0.080 0.000 1.170 164 N HN 0.683 nan 8.380 nan 0.000 0.474 165 L N 2.562 123.838 121.223 0.088 0.000 2.369 165 L HA 0.076 4.432 4.340 0.026 0.000 0.279 165 L C 1.493 178.472 176.870 0.182 0.000 1.108 165 L CA 0.471 55.388 54.840 0.129 0.000 0.852 165 L CB 0.007 42.081 42.059 0.024 0.000 1.169 165 L HN 0.585 nan 8.230 nan 0.000 0.452 166 H N 3.137 122.291 119.070 0.139 0.000 2.451 166 H HA 0.130 4.700 4.556 0.023 0.000 0.294 166 H C -0.598 174.823 175.328 0.155 0.000 1.028 166 H CA 0.987 57.109 56.048 0.124 0.000 1.349 166 H CB 0.784 30.605 29.762 0.098 0.000 1.444 166 H HN 0.885 nan 8.280 nan 0.000 0.538 167 D N -1.603 118.926 120.400 0.216 0.000 2.913 167 D HA 0.102 4.758 4.640 0.026 0.000 0.293 167 D C -1.245 175.264 176.300 0.348 0.000 1.238 167 D CA -0.582 53.548 54.000 0.217 0.000 0.738 167 D CB 0.395 41.202 40.800 0.012 0.000 1.254 167 D HN 0.249 nan 8.370 nan 0.000 0.429 168 Y N -2.316 118.050 120.300 0.110 0.000 2.689 168 Y HA 0.876 5.446 4.550 0.033 0.000 0.333 168 Y C -0.636 175.297 175.900 0.054 0.000 1.190 168 Y CA -1.147 57.025 58.100 0.120 0.000 1.063 168 Y CB 1.656 40.197 38.460 0.135 0.000 1.294 168 Y HN 0.762 nan 8.280 nan 0.000 0.466 169 G N 1.713 110.578 108.800 0.108 0.000 2.746 169 G HA2 0.527 4.502 3.960 0.026 0.000 0.297 169 G HA3 0.527 4.502 3.960 0.026 0.000 0.297 169 G C -1.649 173.200 174.900 -0.085 0.000 1.426 169 G CA -1.240 43.825 45.100 -0.057 0.000 0.989 169 G HN 0.436 nan 8.290 nan 0.000 0.520 170 M N 1.858 121.293 119.600 -0.274 0.000 2.185 170 M HA 0.374 4.870 4.480 0.026 0.000 0.357 170 M C -0.139 175.960 176.300 -0.335 0.000 1.260 170 M CA -0.288 54.654 55.300 -0.598 0.000 1.124 170 M CB 0.765 32.409 32.600 -1.593 0.000 1.600 170 M HN 0.247 nan 8.290 nan 0.000 0.467 171 L N 3.776 124.851 121.223 -0.245 0.000 2.325 171 L HA 0.525 4.880 4.340 0.026 0.000 0.278 171 L C 0.059 177.012 176.870 0.139 0.000 1.023 171 L CA -1.048 53.766 54.840 -0.044 0.000 0.811 171 L CB 1.165 43.174 42.059 -0.083 0.000 1.249 171 L HN 0.604 nan 8.230 nan 0.000 0.431 172 L N 2.288 123.611 121.223 0.167 0.000 3.389 172 L HA -0.174 4.182 4.340 0.026 0.000 0.644 172 L C -2.354 174.657 176.870 0.235 0.000 1.039 172 L CA -0.740 54.203 54.840 0.171 0.000 1.211 172 L CB -1.276 40.846 42.059 0.106 0.000 1.459 172 L HN 0.442 nan 8.230 nan 0.000 0.785 173 P HA 0.012 nan 4.420 nan 0.000 0.263 173 P C 0.458 177.718 177.300 -0.067 0.000 1.195 173 P CA 0.069 63.139 63.100 -0.049 0.000 0.762 173 P CB 0.386 32.074 31.700 -0.020 0.000 0.799 174 c N 2.667 121.184 118.600 -0.138 0.000 2.859 174 c HA 0.818 5.404 4.570 0.026 0.000 0.256 174 c C 0.506 174.537 174.090 -0.098 0.000 1.660 174 c CA -0.167 56.125 56.329 -0.063 0.000 1.755 174 c CB -0.843 41.671 42.510 0.007 0.000 3.127 174 c HN 0.724 nan 8.230 nan 0.000 0.494 175 G N 0.619 109.324 108.800 -0.158 0.000 2.351 175 G HA2 0.241 4.216 3.960 0.026 0.000 0.353 175 G HA3 0.241 4.216 3.960 0.026 0.000 0.353 175 G C -1.274 173.511 174.900 -0.191 0.000 1.358 175 G CA -0.644 44.377 45.100 -0.132 0.000 0.995 175 G HN 0.359 nan 8.290 nan 0.000 0.611 176 I N 1.235 121.737 120.570 -0.113 0.000 2.556 176 I HA 0.281 4.467 4.170 0.026 0.000 0.284 176 I C 1.145 177.211 176.117 -0.084 0.000 1.114 176 I CA 1.396 62.641 61.300 -0.092 0.000 1.418 176 I CB 0.503 38.480 38.000 -0.039 0.000 1.394 176 I HN 0.926 nan 8.210 nan 0.000 0.552 177 D N 4.555 124.913 120.400 -0.070 0.000 2.737 177 D HA -0.206 4.450 4.640 0.026 0.000 0.233 177 D C -0.846 175.465 176.300 0.018 0.000 1.155 177 D CA 1.163 55.195 54.000 0.053 0.000 0.667 177 D CB -0.217 40.652 40.800 0.115 0.000 1.060 177 D HN 0.359 nan 8.370 nan 0.000 0.427 178 K N 0.358 120.571 120.400 -0.311 0.000 2.468 178 K HA 0.616 4.952 4.320 0.026 0.000 0.252 178 K C -0.659 175.621 176.600 -0.532 0.000 0.932 178 K CA -0.477 55.700 56.287 -0.184 0.000 0.794 178 K CB 1.391 33.827 32.500 -0.106 0.000 1.241 178 K HN 0.040 nan 8.250 nan 0.000 0.428 179 F N -0.121 120.020 119.950 0.319 0.000 2.685 179 F HA 0.447 4.983 4.527 0.015 0.000 0.315 179 F C 1.252 177.275 175.800 0.371 0.000 1.126 179 F CA -0.879 57.275 58.000 0.257 0.000 0.950 179 F CB 1.579 40.666 39.000 0.144 0.000 1.360 179 F HN 0.268 nan 8.300 nan 0.000 0.469 180 R N 0.363 121.074 120.500 0.351 0.000 2.393 180 R HA 0.506 4.862 4.340 0.026 0.000 0.244 180 R C 0.078 176.357 176.300 -0.034 0.000 0.920 180 R CA 0.037 56.304 56.100 0.279 0.000 1.076 180 R CB 0.802 31.202 30.300 0.166 0.000 1.119 180 R HN 0.804 nan 8.270 nan 0.000 0.524 181 G N -0.375 108.052 108.800 -0.620 0.000 2.430 181 G HA2 0.386 4.362 3.960 0.026 0.000 0.300 181 G HA3 0.386 4.362 3.960 0.026 0.000 0.300 181 G C -1.977 172.252 174.900 -1.120 0.000 1.330 181 G CA -0.386 44.058 45.100 -1.093 0.000 0.813 181 G HN -0.045 nan 8.290 nan 0.000 0.487 182 V N -0.151 119.362 119.914 -0.668 0.000 3.023 182 V HA 0.724 4.860 4.120 0.026 0.000 0.294 182 V C -1.395 174.707 176.094 0.013 0.000 1.324 182 V CA -0.461 61.664 62.300 -0.291 0.000 0.979 182 V CB 1.972 33.673 31.823 -0.203 0.000 1.093 182 V HN 1.237 nan 8.190 nan 0.000 0.434 183 E N 5.257 125.505 120.200 0.080 0.000 2.244 183 E HA 0.857 5.223 4.350 0.026 0.000 0.266 183 E C -1.451 175.230 176.600 0.136 0.000 0.914 183 E CA -0.629 55.748 56.400 -0.039 0.000 0.794 183 E CB 2.672 32.315 29.700 -0.095 0.000 1.210 183 E HN 0.810 nan 8.360 nan 0.000 0.414 184 F N -1.656 118.092 119.950 -0.336 0.000 2.741 184 F HA 0.575 5.112 4.527 0.015 0.000 0.311 184 F C -1.959 173.740 175.800 -0.168 0.000 1.149 184 F CA -1.300 56.623 58.000 -0.128 0.000 0.930 184 F CB 0.847 39.834 39.000 -0.022 0.000 1.312 184 F HN 0.202 nan 8.300 nan 0.000 0.450 185 V N 1.216 121.225 119.914 0.159 0.000 2.409 185 V HA 0.504 4.640 4.120 0.026 0.000 0.291 185 V C -0.708 175.510 176.094 0.205 0.000 1.020 185 V CA -0.672 61.696 62.300 0.113 0.000 0.848 185 V CB 1.295 33.239 31.823 0.203 0.000 0.990 185 V HN 1.033 nan 8.190 nan 0.000 0.430 186 c N 4.447 123.120 118.600 0.123 0.000 2.329 186 c HA 0.683 5.268 4.570 0.026 0.000 0.329 186 c C 0.448 174.586 174.090 0.081 0.000 1.275 186 c CA -0.659 55.752 56.329 0.137 0.000 1.726 186 c CB 0.247 42.832 42.510 0.125 0.000 2.291 186 c HN 0.940 nan 8.230 nan 0.000 0.514 187 c N 4.058 122.710 118.600 0.086 0.000 2.529 187 c HA 0.584 5.170 4.570 0.026 0.000 0.329 187 c C -2.358 171.756 174.090 0.040 0.000 1.194 187 c CA -1.054 55.299 56.329 0.039 0.000 1.779 187 c CB 1.280 43.799 42.510 0.015 0.000 2.322 187 c HN 0.647 nan 8.230 nan 0.000 0.500 188 P HA 0.130 nan 4.420 nan 0.000 0.268 188 P C -0.287 177.029 177.300 0.026 0.000 1.208 188 P CA 0.194 63.306 63.100 0.020 0.000 0.777 188 P CB 0.334 32.040 31.700 0.010 0.000 0.875 189 L N 0.000 121.238 121.223 0.024 0.000 2.949 189 L HA 0.000 4.356 4.340 0.026 0.000 0.249 189 L CA 0.000 54.855 54.840 0.026 0.000 0.813 189 L CB 0.000 42.071 42.059 0.020 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502