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 2xcm_1_C DATA FIRST_RESID 150 DATA SEQUENCE AKYRHEYYQK PEEVVVTVFA KGIPKQNVNI DFGEQILSVV IEVPGEDAYY DATA SEQUENCE LQPRLFGKII PDKCKYEVLS TKIEICLAKA DIITWASLEH GK 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 150 A HA 0.000 nan 4.320 nan 0.000 0.244 150 A C 0.000 177.594 177.584 0.016 0.000 1.274 150 A CA 0.000 52.084 52.037 0.079 0.000 0.836 150 A CB 0.000 19.014 19.000 0.022 0.000 0.831 151 K N 0.103 120.475 120.400 -0.047 0.000 2.057 151 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 151 K C 0.172 176.452 176.600 -0.534 0.000 1.049 151 K CA 1.712 57.795 56.287 -0.339 0.000 0.931 151 K CB -0.409 31.792 32.500 -0.498 0.000 0.714 151 K HN 0.532 nan 8.250 nan 0.000 0.440 152 Y N 0.608 120.802 120.300 -0.177 0.000 2.485 152 Y HA 0.396 4.946 4.550 -0.000 0.000 0.345 152 Y C -0.001 175.916 175.900 0.028 0.000 0.998 152 Y CA -1.677 56.310 58.100 -0.188 0.000 1.059 152 Y CB 1.459 39.620 38.460 -0.498 0.000 1.234 152 Y HN -0.079 nan 8.280 nan 0.000 0.461 153 R N 2.094 122.767 120.500 0.287 0.000 2.553 153 R HA 0.548 4.888 4.340 -0.000 0.000 0.263 153 R C -1.014 175.543 176.300 0.428 0.000 1.066 153 R CA -0.687 55.597 56.100 0.306 0.000 1.135 153 R CB 1.151 31.566 30.300 0.193 0.000 1.148 153 R HN 0.855 nan 8.270 nan 0.000 0.558 154 H N -1.167 118.073 119.070 0.282 0.000 2.928 154 H HA 0.543 5.099 4.556 -0.000 0.000 0.371 154 H C -1.313 174.176 175.328 0.269 0.000 1.186 154 H CA -0.984 55.209 56.048 0.241 0.000 1.134 154 H CB 2.199 32.075 29.762 0.190 0.000 1.824 154 H HN 0.805 nan 8.280 nan 0.000 0.554 155 E N 0.632 120.983 120.200 0.252 0.000 2.416 155 E HA 0.386 4.735 4.350 -0.000 0.000 0.273 155 E C -1.563 175.209 176.600 0.286 0.000 0.935 155 E CA -1.061 55.467 56.400 0.213 0.000 0.784 155 E CB 3.272 33.138 29.700 0.276 0.000 1.301 155 E HN 0.636 nan 8.360 nan 0.000 0.454 156 Y N -1.009 119.358 120.300 0.111 0.000 2.562 156 Y HA 0.671 5.221 4.550 -0.000 0.000 0.345 156 Y C -1.425 174.536 175.900 0.103 0.000 1.045 156 Y CA -1.174 56.952 58.100 0.044 0.000 1.028 156 Y CB 0.897 39.368 38.460 0.018 0.000 1.297 156 Y HN 0.599 nan 8.280 nan 0.000 0.463 157 Y N 0.250 120.558 120.300 0.014 0.000 2.665 157 Y HA 0.808 5.358 4.550 -0.000 0.000 0.336 157 Y C -1.208 174.721 175.900 0.048 0.000 1.085 157 Y CA -1.262 56.801 58.100 -0.061 0.000 1.096 157 Y CB 1.670 40.091 38.460 -0.065 0.000 1.301 157 Y HN 0.866 nan 8.280 nan 0.000 0.493 158 Q N 0.720 120.632 119.800 0.188 0.000 2.501 158 Q HA 0.698 5.038 4.340 -0.000 0.000 0.288 158 Q C -1.978 174.074 176.000 0.087 0.000 1.051 158 Q CA -1.256 54.560 55.803 0.022 0.000 0.788 158 Q CB 3.230 31.924 28.738 -0.074 0.000 1.469 158 Q HN 0.819 nan 8.270 nan 0.000 0.416 159 K N 0.162 120.564 120.400 0.003 0.000 2.378 159 K HA 0.427 4.747 4.320 -0.000 0.000 0.244 159 K C -2.201 174.388 176.600 -0.019 0.000 1.039 159 K CA -2.265 54.034 56.287 0.020 0.000 0.863 159 K CB 1.629 34.149 32.500 0.034 0.000 1.326 159 K HN 0.265 nan 8.250 nan 0.000 0.460 160 P HA -0.237 nan 4.420 nan 0.000 0.217 160 P C 0.520 177.818 177.300 -0.004 0.000 1.148 160 P CA 1.466 64.571 63.100 0.009 0.000 0.828 160 P CB 0.289 32.000 31.700 0.019 0.000 0.783 161 E N -0.328 119.858 120.200 -0.023 0.000 2.562 161 E HA 0.064 4.414 4.350 -0.000 0.000 0.214 161 E C 0.118 176.674 176.600 -0.074 0.000 0.979 161 E CA 0.101 56.484 56.400 -0.027 0.000 1.002 161 E CB 0.134 29.828 29.700 -0.011 0.000 1.048 161 E HN 0.380 nan 8.360 nan 0.000 0.488 162 E N -0.304 119.820 120.200 -0.128 0.000 2.390 162 E HA 0.428 4.777 4.350 -0.000 0.000 0.280 162 E C -1.666 174.753 176.600 -0.301 0.000 0.992 162 E CA -0.921 55.362 56.400 -0.195 0.000 0.790 162 E CB 2.000 31.620 29.700 -0.133 0.000 1.248 162 E HN -0.100 nan 8.360 nan 0.000 0.447 163 V N 2.314 121.986 119.914 -0.404 0.000 2.448 163 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 163 V C -0.433 175.448 176.094 -0.356 0.000 1.025 163 V CA -0.786 61.242 62.300 -0.454 0.000 0.859 163 V CB 1.560 32.950 31.823 -0.721 0.000 0.988 163 V HN 0.567 nan 8.190 nan 0.000 0.431 164 V N 6.019 125.642 119.914 -0.484 0.000 2.333 164 V HA 0.376 4.496 4.120 -0.000 0.000 0.274 164 V C 0.012 175.911 176.094 -0.326 0.000 1.028 164 V CA -0.509 61.472 62.300 -0.532 0.000 0.851 164 V CB 1.561 32.724 31.823 -1.100 0.000 1.000 164 V HN 0.613 nan 8.190 nan 0.000 0.456 165 V N 4.308 124.150 119.914 -0.119 0.000 2.439 165 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 165 V C 0.440 176.521 176.094 -0.021 0.000 1.039 165 V CA -0.158 62.149 62.300 0.013 0.000 0.913 165 V CB 1.826 33.682 31.823 0.055 0.000 0.983 165 V HN 0.905 nan 8.190 nan 0.000 0.460 166 T N 4.377 118.915 114.554 -0.026 0.000 2.792 166 T HA 0.505 4.854 4.350 -0.000 0.000 0.280 166 T C -0.391 174.158 174.700 -0.251 0.000 0.990 166 T CA -0.331 61.638 62.100 -0.217 0.000 0.960 166 T CB 1.521 70.149 68.868 -0.400 0.000 0.939 166 T HN 0.342 nan 8.240 nan 0.000 0.439 167 V N 4.493 124.256 119.914 -0.252 0.000 2.347 167 V HA 0.367 4.487 4.120 -0.000 0.000 0.280 167 V C -0.481 175.422 176.094 -0.318 0.000 1.021 167 V CA -0.751 61.452 62.300 -0.161 0.000 0.847 167 V CB 0.465 32.243 31.823 -0.075 0.000 0.990 167 V HN 0.860 nan 8.190 nan 0.000 0.444 168 F N 4.082 124.025 119.950 -0.012 0.000 2.567 168 F HA 0.565 5.092 4.527 -0.000 0.000 0.352 168 F C 0.836 176.552 175.800 -0.139 0.000 1.229 168 F CA -0.104 57.871 58.000 -0.043 0.000 1.228 168 F CB 0.444 39.457 39.000 0.021 0.000 1.568 168 F HN 0.531 nan 8.300 nan 0.000 0.634 169 A N 2.868 125.544 122.820 -0.240 0.000 2.332 169 A HA 0.513 4.833 4.320 -0.000 0.000 0.300 169 A C 0.601 178.033 177.584 -0.253 0.000 1.153 169 A CA -0.778 50.884 52.037 -0.625 0.000 0.764 169 A CB 1.105 19.207 19.000 -1.496 0.000 1.174 169 A HN 0.539 nan 8.150 nan 0.000 0.467 170 K N 2.618 122.975 120.400 -0.072 0.000 1.975 170 K HA 0.055 4.375 4.320 -0.000 0.000 0.217 170 K C 1.383 177.974 176.600 -0.015 0.000 1.037 170 K CA 2.007 58.294 56.287 -0.001 0.000 0.971 170 K CB -0.192 32.337 32.500 0.047 0.000 0.749 170 K HN 0.715 nan 8.250 nan 0.000 0.444 171 G N 0.208 109.012 108.800 0.006 0.000 4.178 171 G HA2 0.317 4.277 3.960 -0.000 0.000 0.287 171 G HA3 0.317 4.277 3.960 -0.000 0.000 0.287 171 G C -0.774 174.129 174.900 0.005 0.000 1.293 171 G CA -0.364 44.741 45.100 0.009 0.000 1.393 171 G HN 0.093 nan 8.290 nan 0.000 0.623 172 I N 1.820 122.378 120.570 -0.020 0.000 2.352 172 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 172 I C -1.931 174.189 176.117 0.006 0.000 1.036 172 I CA -2.143 59.150 61.300 -0.012 0.000 1.336 172 I CB 1.524 39.490 38.000 -0.057 0.000 1.407 172 I HN 0.036 nan 8.210 nan 0.000 0.497 173 P HA 0.070 nan 4.420 nan 0.000 0.268 173 P C 0.489 177.810 177.300 0.035 0.000 1.205 173 P CA -0.495 62.620 63.100 0.025 0.000 0.771 173 P CB 0.574 32.290 31.700 0.028 0.000 0.858 174 K N 3.728 124.151 120.400 0.039 0.000 2.103 174 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 174 K C 1.488 178.131 176.600 0.072 0.000 1.048 174 K CA 1.325 57.649 56.287 0.062 0.000 0.930 174 K CB -0.256 32.275 32.500 0.050 0.000 0.716 174 K HN 0.418 nan 8.250 nan 0.000 0.444 175 Q N 0.524 120.355 119.800 0.051 0.000 2.364 175 Q HA -0.135 4.205 4.340 -0.000 0.000 0.209 175 Q C 0.448 176.476 176.000 0.047 0.000 0.977 175 Q CA 1.462 57.294 55.803 0.048 0.000 0.885 175 Q CB -0.410 28.349 28.738 0.035 0.000 0.941 175 Q HN 0.403 nan 8.270 nan 0.000 0.464 176 N N 0.362 119.090 118.700 0.047 0.000 2.398 176 N HA 0.093 4.833 4.740 -0.000 0.000 0.188 176 N C -0.673 174.866 175.510 0.049 0.000 1.122 176 N CA 0.150 53.229 53.050 0.048 0.000 0.866 176 N CB 0.758 39.276 38.487 0.053 0.000 0.970 176 N HN 0.011 nan 8.380 nan 0.000 0.462 177 V N 1.348 121.292 119.914 0.049 0.000 2.328 177 V HA 0.227 4.347 4.120 -0.000 0.000 0.278 177 V C -0.126 175.960 176.094 -0.012 0.000 1.021 177 V CA -0.980 61.334 62.300 0.024 0.000 0.838 177 V CB 1.192 33.047 31.823 0.053 0.000 0.999 177 V HN 0.197 nan 8.190 nan 0.000 0.447 178 N N 5.819 124.482 118.700 -0.062 0.000 2.479 178 N HA 0.588 5.328 4.740 -0.000 0.000 0.261 178 N C -1.336 174.038 175.510 -0.227 0.000 0.979 178 N CA -0.455 52.534 53.050 -0.103 0.000 0.930 178 N CB 1.126 39.578 38.487 -0.058 0.000 1.172 178 N HN 0.580 nan 8.380 nan 0.000 0.499 179 I N 1.889 122.236 120.570 -0.371 0.000 2.545 179 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 179 I C -0.884 174.888 176.117 -0.575 0.000 1.040 179 I CA -0.734 60.219 61.300 -0.578 0.000 1.068 179 I CB 2.133 39.537 38.000 -0.993 0.000 1.251 179 I HN 0.438 nan 8.210 nan 0.000 0.424 180 D N 4.592 124.592 120.400 -0.668 0.000 2.596 180 D HA 0.557 5.197 4.640 -0.000 0.000 0.234 180 D C -1.611 174.267 176.300 -0.703 0.000 1.181 180 D CA -0.212 53.454 54.000 -0.557 0.000 0.856 180 D CB 2.397 43.062 40.800 -0.226 0.000 1.498 180 D HN 0.101 nan 8.370 nan 0.000 0.446 181 F N 0.210 120.157 119.950 -0.005 0.000 2.540 181 F HA 0.683 5.210 4.527 -0.000 0.000 0.317 181 F C 1.006 176.810 175.800 0.006 0.000 1.104 181 F CA -0.635 57.368 58.000 0.006 0.000 0.913 181 F CB 2.369 41.383 39.000 0.022 0.000 1.170 181 F HN 0.254 nan 8.300 nan 0.000 0.450 182 G N 0.824 109.727 108.800 0.172 0.000 2.932 182 G HA2 0.345 4.305 3.960 -0.000 0.000 0.283 182 G HA3 0.345 4.305 3.960 -0.000 0.000 0.283 182 G C 0.297 175.254 174.900 0.094 0.000 1.336 182 G CA -0.481 44.678 45.100 0.097 0.000 1.056 182 G HN 0.473 nan 8.290 nan 0.000 0.522 183 E N -0.763 119.467 120.200 0.049 0.000 2.118 183 E HA -0.139 4.210 4.350 -0.000 0.000 0.195 183 E C 1.325 177.947 176.600 0.036 0.000 0.992 183 E CA 1.289 57.710 56.400 0.036 0.000 0.804 183 E CB 0.246 29.950 29.700 0.006 0.000 0.741 183 E HN 0.584 nan 8.360 nan 0.000 0.458 184 Q N -0.425 119.386 119.800 0.018 0.000 2.147 184 Q HA 0.348 4.688 4.340 -0.000 0.000 0.287 184 Q C -1.035 174.966 176.000 0.002 0.000 0.863 184 Q CA -0.064 55.736 55.803 -0.006 0.000 1.073 184 Q CB 0.508 29.194 28.738 -0.086 0.000 1.298 184 Q HN 0.079 nan 8.270 nan 0.000 0.411 185 I N 0.281 120.880 120.570 0.048 0.000 2.827 185 I HA 0.445 4.614 4.170 -0.000 0.000 0.298 185 I C -2.174 173.986 176.117 0.072 0.000 1.235 185 I CA -1.261 60.062 61.300 0.038 0.000 1.021 185 I CB 2.004 40.003 38.000 -0.002 0.000 1.259 185 I HN 0.186 nan 8.210 nan 0.000 0.427 186 L N 5.980 127.229 121.223 0.042 0.000 2.346 186 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 186 L C -1.047 175.768 176.870 -0.092 0.000 1.006 186 L CA 0.174 55.013 54.840 -0.002 0.000 0.817 186 L CB 1.879 43.961 42.059 0.038 0.000 1.272 186 L HN 0.528 nan 8.230 nan 0.000 0.421 187 S N 3.932 119.515 115.700 -0.196 0.000 2.552 187 S HA 0.812 5.282 4.470 -0.000 0.000 0.314 187 S C -1.396 173.057 174.600 -0.245 0.000 1.099 187 S CA -0.472 57.615 58.200 -0.188 0.000 1.070 187 S CB 0.921 64.017 63.200 -0.174 0.000 0.998 187 S HN 0.481 nan 8.310 nan 0.000 0.474 188 V N 5.769 125.579 119.914 -0.173 0.000 2.443 188 V HA 0.568 4.688 4.120 -0.000 0.000 0.293 188 V C -0.788 175.262 176.094 -0.073 0.000 1.021 188 V CA -0.634 61.575 62.300 -0.151 0.000 0.848 188 V CB 1.704 33.471 31.823 -0.094 0.000 0.998 188 V HN 0.698 nan 8.190 nan 0.000 0.424 189 V N 6.462 126.350 119.914 -0.044 0.000 2.483 189 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 189 V C -0.431 175.718 176.094 0.092 0.000 1.027 189 V CA -0.374 61.946 62.300 0.034 0.000 0.855 189 V CB 2.008 33.825 31.823 -0.011 0.000 0.995 189 V HN 0.719 nan 8.190 nan 0.000 0.424 190 I N 3.897 124.599 120.570 0.221 0.000 2.418 190 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 190 I C -0.224 176.020 176.117 0.211 0.000 1.008 190 I CA -0.681 60.753 61.300 0.223 0.000 1.104 190 I CB 1.925 40.116 38.000 0.319 0.000 1.264 190 I HN 0.480 nan 8.210 nan 0.000 0.438 191 E N 5.802 126.082 120.200 0.133 0.000 2.313 191 E HA 0.318 4.668 4.350 -0.000 0.000 0.276 191 E C -0.743 175.928 176.600 0.117 0.000 1.031 191 E CA -0.329 56.137 56.400 0.110 0.000 0.857 191 E CB 2.116 31.857 29.700 0.069 0.000 1.040 191 E HN 0.254 nan 8.360 nan 0.000 0.408 192 V N 4.987 124.967 119.914 0.110 0.000 2.325 192 V HA 0.140 4.260 4.120 -0.000 0.000 0.280 192 V C -1.754 174.380 176.094 0.066 0.000 1.016 192 V CA -1.591 60.767 62.300 0.097 0.000 0.818 192 V CB 1.358 33.245 31.823 0.105 0.000 1.019 192 V HN 0.415 nan 8.190 nan 0.000 0.434 193 P HA -0.221 nan 4.420 nan 0.000 0.219 193 P C 1.716 179.037 177.300 0.035 0.000 1.158 193 P CA 2.184 65.308 63.100 0.040 0.000 0.895 193 P CB 0.208 31.929 31.700 0.036 0.000 0.792 194 G N -1.219 107.602 108.800 0.035 0.000 2.484 194 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 194 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 194 G C 0.577 175.493 174.900 0.027 0.000 1.130 194 G CA 0.387 45.504 45.100 0.028 0.000 0.784 194 G HN 0.419 nan 8.290 nan 0.000 0.543 195 E N -0.312 119.908 120.200 0.033 0.000 2.437 195 E HA 0.267 4.617 4.350 -0.000 0.000 0.253 195 E C -1.475 175.151 176.600 0.043 0.000 0.905 195 E CA -0.944 55.475 56.400 0.031 0.000 0.871 195 E CB 0.388 30.101 29.700 0.023 0.000 1.649 195 E HN -0.118 nan 8.360 nan 0.000 0.422 196 D N 0.321 120.748 120.400 0.045 0.000 2.382 196 D HA 0.308 4.948 4.640 -0.000 0.000 0.240 196 D C -0.427 175.931 176.300 0.097 0.000 1.146 196 D CA 0.141 54.179 54.000 0.064 0.000 0.897 196 D CB 1.231 42.071 40.800 0.066 0.000 1.197 196 D HN 0.520 nan 8.370 nan 0.000 0.432 197 A N 2.291 125.182 122.820 0.117 0.000 2.409 197 A HA 0.125 4.445 4.320 -0.000 0.000 0.262 197 A C -0.489 177.251 177.584 0.261 0.000 1.113 197 A CA -0.337 51.800 52.037 0.167 0.000 0.790 197 A CB 0.033 19.105 19.000 0.120 0.000 1.046 197 A HN 0.551 nan 8.150 nan 0.000 0.496 198 Y N 3.532 123.922 120.300 0.151 0.000 2.359 198 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 198 Y C -0.576 175.455 175.900 0.219 0.000 1.143 198 Y CA -0.030 58.150 58.100 0.134 0.000 1.318 198 Y CB 0.367 38.928 38.460 0.168 0.000 1.234 198 Y HN 0.683 nan 8.280 nan 0.000 0.522 199 Y N 5.092 125.001 120.300 -0.653 0.000 2.492 199 Y HA 0.656 5.206 4.550 -0.000 0.000 0.346 199 Y C -2.336 173.099 175.900 -0.775 0.000 0.997 199 Y CA -2.137 55.602 58.100 -0.602 0.000 1.025 199 Y CB 1.125 39.421 38.460 -0.273 0.000 1.263 199 Y HN 0.662 nan 8.280 nan 0.000 0.454 200 L N 3.863 124.785 121.223 -0.500 0.000 2.406 200 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 200 L C -1.286 175.480 176.870 -0.172 0.000 0.982 200 L CA -0.332 54.279 54.840 -0.381 0.000 0.843 200 L CB 1.957 43.809 42.059 -0.345 0.000 1.225 200 L HN 0.884 nan 8.230 nan 0.000 0.412 201 Q N 6.084 125.829 119.800 -0.091 0.000 2.805 201 Q HA 0.343 4.683 4.340 -0.000 0.000 0.360 201 Q C -2.469 173.517 176.000 -0.023 0.000 0.832 201 Q CA -1.446 54.333 55.803 -0.040 0.000 1.020 201 Q CB 1.117 29.863 28.738 0.012 0.000 1.444 201 Q HN 0.511 nan 8.270 nan 0.000 0.391 202 P HA 0.116 nan 4.420 nan 0.000 0.275 202 P C -0.362 176.948 177.300 0.017 0.000 1.227 202 P CA -0.245 62.859 63.100 0.007 0.000 0.781 202 P CB 0.991 32.703 31.700 0.022 0.000 0.906 203 R N 1.664 122.173 120.500 0.015 0.000 2.570 203 R HA 0.257 4.597 4.340 -0.000 0.000 0.277 203 R C 0.273 176.595 176.300 0.036 0.000 1.039 203 R CA -0.210 55.886 56.100 -0.006 0.000 1.065 203 R CB -0.045 30.224 30.300 -0.052 0.000 0.964 203 R HN 0.474 nan 8.270 nan 0.000 0.428 204 L N 2.617 123.845 121.223 0.008 0.000 2.360 204 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 204 L C 1.195 177.980 176.870 -0.142 0.000 1.057 204 L CA -0.433 54.412 54.840 0.009 0.000 0.803 204 L CB 0.559 42.673 42.059 0.092 0.000 1.207 204 L HN 0.608 nan 8.230 nan 0.000 0.445 205 F N 0.784 120.464 119.950 -0.449 0.000 2.126 205 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 205 F C 1.134 176.386 175.800 -0.913 0.000 1.096 205 F CA 1.227 58.872 58.000 -0.592 0.000 1.255 205 F CB 0.131 38.795 39.000 -0.560 0.000 0.997 205 F HN 0.396 nan 8.300 nan 0.000 0.479 206 G N -0.128 107.727 108.800 -1.574 0.000 2.600 206 G HA2 0.381 4.341 3.960 -0.000 0.000 0.303 206 G HA3 0.381 4.341 3.960 -0.000 0.000 0.303 206 G C -1.323 173.368 174.900 -0.349 0.000 1.253 206 G CA -0.910 43.588 45.100 -1.004 0.000 0.974 206 G HN 0.009 nan 8.290 nan 0.000 0.483 207 K N -0.354 120.001 120.400 -0.074 0.000 2.237 207 K HA 0.453 4.773 4.320 -0.000 0.000 0.270 207 K C 0.032 176.754 176.600 0.203 0.000 1.015 207 K CA -0.026 56.290 56.287 0.049 0.000 0.949 207 K CB 1.366 33.875 32.500 0.015 0.000 0.976 207 K HN 0.523 nan 8.250 nan 0.000 0.472 208 I N -1.630 119.041 120.570 0.169 0.000 3.206 208 I HA 0.500 4.670 4.170 -0.000 0.000 0.313 208 I C -0.610 175.553 176.117 0.077 0.000 1.103 208 I CA -1.267 60.131 61.300 0.163 0.000 0.985 208 I CB 1.635 39.746 38.000 0.185 0.000 1.240 208 I HN 0.393 nan 8.210 nan 0.000 0.464 209 I N 2.288 122.874 120.570 0.028 0.000 2.412 209 I HA 0.317 4.487 4.170 -0.000 0.000 0.279 209 I C -1.942 174.143 176.117 -0.053 0.000 1.063 209 I CA -1.559 59.739 61.300 -0.004 0.000 1.193 209 I CB 1.009 39.002 38.000 -0.011 0.000 1.370 209 I HN 0.397 nan 8.210 nan 0.000 0.479 210 P HA -0.183 nan 4.420 nan 0.000 0.216 210 P C 0.873 178.125 177.300 -0.081 0.000 1.153 210 P CA 1.408 64.496 63.100 -0.021 0.000 0.858 210 P CB 0.213 31.969 31.700 0.093 0.000 0.789 211 D N -0.881 119.498 120.400 -0.034 0.000 2.263 211 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 211 D C 1.431 177.688 176.300 -0.071 0.000 0.971 211 D CA 1.078 55.060 54.000 -0.030 0.000 0.867 211 D CB -0.273 40.522 40.800 -0.010 0.000 0.929 211 D HN 0.311 nan 8.370 nan 0.000 0.492 212 K N -0.476 119.858 120.400 -0.111 0.000 2.358 212 K HA 0.140 4.460 4.320 -0.000 0.000 0.197 212 K C 0.272 176.751 176.600 -0.202 0.000 1.025 212 K CA -0.138 56.078 56.287 -0.119 0.000 1.104 212 K CB 0.769 33.219 32.500 -0.083 0.000 0.855 212 K HN 0.082 nan 8.250 nan 0.000 0.531 213 C N 3.170 122.246 119.300 -0.374 0.000 2.604 213 C HA 0.234 4.694 4.460 -0.000 0.000 0.396 213 C C 0.540 175.253 174.990 -0.461 0.000 1.282 213 C CA -0.451 58.183 59.018 -0.639 0.000 2.292 213 C CB -0.054 26.770 27.740 -1.527 0.000 2.633 213 C HN 0.423 nan 8.230 nan 0.000 0.620 214 K N 1.357 121.615 120.400 -0.236 0.000 2.499 214 K HA 0.703 5.023 4.320 -0.000 0.000 0.277 214 K C -1.608 175.168 176.600 0.294 0.000 1.025 214 K CA -0.502 55.818 56.287 0.053 0.000 0.900 214 K CB 1.872 34.359 32.500 -0.022 0.000 1.494 214 K HN 0.800 nan 8.250 nan 0.000 0.442 215 Y N -1.995 118.377 120.300 0.121 0.000 2.638 215 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 215 Y C -1.637 174.292 175.900 0.048 0.000 1.155 215 Y CA -0.995 57.162 58.100 0.096 0.000 1.046 215 Y CB 1.845 40.387 38.460 0.136 0.000 1.303 215 Y HN 0.818 nan 8.280 nan 0.000 0.460 216 E N 1.450 121.679 120.200 0.048 0.000 2.275 216 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 216 E C -1.996 174.643 176.600 0.066 0.000 0.882 216 E CA -1.049 55.319 56.400 -0.055 0.000 0.758 216 E CB 2.440 32.114 29.700 -0.042 0.000 1.195 216 E HN 0.687 nan 8.360 nan 0.000 0.419 217 V N 6.044 125.987 119.914 0.048 0.000 2.368 217 V HA 0.280 4.400 4.120 -0.000 0.000 0.266 217 V C 0.213 176.318 176.094 0.018 0.000 1.045 217 V CA -0.209 62.131 62.300 0.067 0.000 0.899 217 V CB 0.318 32.194 31.823 0.088 0.000 1.006 217 V HN 0.614 nan 8.190 nan 0.000 0.470 218 L N 3.017 124.245 121.223 0.008 0.000 2.347 218 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 218 L C 1.714 178.584 176.870 0.001 0.000 1.019 218 L CA -0.183 54.659 54.840 0.003 0.000 0.806 218 L CB 1.172 43.235 42.059 0.005 0.000 1.339 218 L HN 0.533 nan 8.230 nan 0.000 0.463 219 S N -1.033 114.671 115.700 0.007 0.000 2.399 219 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 219 S C 1.559 176.166 174.600 0.012 0.000 1.022 219 S CA 2.132 60.338 58.200 0.009 0.000 0.983 219 S CB -0.031 63.177 63.200 0.013 0.000 0.803 219 S HN 0.819 nan 8.310 nan 0.000 0.480 220 T N -0.046 114.520 114.554 0.020 0.000 2.971 220 T HA 0.300 4.650 4.350 -0.000 0.000 0.252 220 T C -0.016 174.710 174.700 0.044 0.000 1.022 220 T CA -0.022 62.104 62.100 0.044 0.000 0.980 220 T CB -0.068 68.844 68.868 0.072 0.000 1.044 220 T HN 0.655 nan 8.240 nan 0.000 0.501 221 K N -0.121 120.273 120.400 -0.009 0.000 2.614 221 K HA 0.544 4.864 4.320 -0.000 0.000 0.293 221 K C -1.898 174.644 176.600 -0.097 0.000 1.045 221 K CA -1.047 55.189 56.287 -0.084 0.000 0.880 221 K CB 0.707 33.128 32.500 -0.132 0.000 1.552 221 K HN 0.064 nan 8.250 nan 0.000 0.404 222 I N 0.907 121.393 120.570 -0.140 0.000 2.418 222 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 222 I C -0.802 175.281 176.117 -0.057 0.000 1.008 222 I CA -0.559 60.708 61.300 -0.055 0.000 1.104 222 I CB 1.949 39.925 38.000 -0.040 0.000 1.264 222 I HN 0.633 nan 8.210 nan 0.000 0.438 223 E N 7.271 127.476 120.200 0.010 0.000 2.156 223 E HA 0.610 4.960 4.350 -0.000 0.000 0.279 223 E C -1.331 175.321 176.600 0.087 0.000 0.965 223 E CA -0.578 55.830 56.400 0.012 0.000 0.789 223 E CB 1.347 31.057 29.700 0.017 0.000 1.098 223 E HN 0.491 nan 8.360 nan 0.000 0.397 224 I N 4.101 124.710 120.570 0.064 0.000 2.436 224 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 224 I C -0.842 175.302 176.117 0.046 0.000 1.010 224 I CA -0.869 60.514 61.300 0.138 0.000 1.098 224 I CB 1.775 39.868 38.000 0.156 0.000 1.266 224 I HN 0.537 nan 8.210 nan 0.000 0.434 225 C N 7.047 126.369 119.300 0.037 0.000 2.264 225 C HA 0.525 4.985 4.460 -0.000 0.000 0.324 225 C C 0.159 175.082 174.990 -0.112 0.000 1.267 225 C CA -0.693 58.285 59.018 -0.066 0.000 1.618 225 C CB -0.113 27.587 27.740 -0.067 0.000 2.278 225 C HN 0.534 nan 8.230 nan 0.000 0.499 226 L N 3.781 124.925 121.223 -0.131 0.000 2.264 226 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 226 L C 0.677 177.454 176.870 -0.155 0.000 1.044 226 L CA -0.102 54.654 54.840 -0.141 0.000 0.807 226 L CB 0.852 42.868 42.059 -0.073 0.000 1.192 226 L HN 0.745 nan 8.230 nan 0.000 0.425 227 A N 4.587 127.325 122.820 -0.137 0.000 2.350 227 A HA 0.295 4.615 4.320 -0.000 0.000 0.293 227 A C 0.106 177.680 177.584 -0.018 0.000 1.231 227 A CA -0.462 51.523 52.037 -0.087 0.000 0.883 227 A CB -0.107 18.842 19.000 -0.085 0.000 1.133 227 A HN 0.706 nan 8.150 nan 0.000 0.533 228 K N 1.943 122.339 120.400 -0.007 0.000 2.448 228 K HA 0.228 4.548 4.320 -0.000 0.000 0.278 228 K C 1.188 177.860 176.600 0.119 0.000 1.009 228 K CA 0.420 56.779 56.287 0.120 0.000 0.995 228 K CB 0.830 33.395 32.500 0.109 0.000 0.917 228 K HN 0.730 nan 8.250 nan 0.000 0.481 229 A N 3.478 126.396 122.820 0.163 0.000 2.016 229 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 229 A C 0.150 177.794 177.584 0.100 0.000 1.162 229 A CA 1.080 53.179 52.037 0.104 0.000 0.662 229 A CB 0.164 19.217 19.000 0.089 0.000 0.812 229 A HN 0.712 nan 8.150 nan 0.000 0.450 230 D N -1.285 119.203 120.400 0.147 0.000 2.671 230 D HA 0.395 5.035 4.640 -0.000 0.000 0.232 230 D C -0.975 175.419 176.300 0.157 0.000 1.114 230 D CA -0.366 53.712 54.000 0.130 0.000 0.858 230 D CB 1.523 42.395 40.800 0.120 0.000 1.544 230 D HN 0.089 nan 8.370 nan 0.000 0.471 231 I N 2.768 123.407 120.570 0.114 0.000 2.278 231 I HA 0.163 4.332 4.170 -0.000 0.000 0.300 231 I C -0.019 176.177 176.117 0.132 0.000 1.174 231 I CA 0.049 61.413 61.300 0.106 0.000 1.347 231 I CB -0.697 37.344 38.000 0.069 0.000 1.473 231 I HN 0.202 nan 8.210 nan 0.000 0.595 232 I N 0.547 121.236 120.570 0.199 0.000 2.913 232 I HA 0.458 4.628 4.170 -0.000 0.000 0.302 232 I C -0.290 176.007 176.117 0.300 0.000 1.246 232 I CA -0.628 60.809 61.300 0.230 0.000 1.010 232 I CB 2.069 40.226 38.000 0.262 0.000 1.259 232 I HN -0.113 nan 8.210 nan 0.000 0.434 233 T N 3.420 118.114 114.554 0.234 0.000 2.761 233 T HA 0.231 4.581 4.350 -0.000 0.000 0.296 233 T C -0.891 173.984 174.700 0.291 0.000 0.934 233 T CA 0.247 62.472 62.100 0.207 0.000 1.091 233 T CB -0.065 68.870 68.868 0.112 0.000 0.896 233 T HN 0.367 nan 8.240 nan 0.000 0.515 234 W N 1.970 123.209 121.300 -0.101 0.000 2.266 234 W HA 0.477 5.137 4.660 -0.000 0.000 0.317 234 W C 1.049 177.187 176.519 -0.635 0.000 1.310 234 W CA -1.590 55.456 57.345 -0.497 0.000 1.207 234 W CB -0.163 29.129 29.460 -0.279 0.000 1.199 234 W HN 0.779 nan 8.180 nan 0.000 0.544 235 A N 2.320 124.551 122.820 -0.981 0.000 2.169 235 A HA 0.203 4.523 4.320 -0.000 0.000 0.212 235 A C 0.736 178.163 177.584 -0.262 0.000 1.153 235 A CA 1.251 53.017 52.037 -0.450 0.000 0.756 235 A CB -0.283 18.524 19.000 -0.321 0.000 0.813 235 A HN 0.512 nan 8.150 nan 0.000 0.471 236 S N -3.084 112.386 115.700 -0.384 0.000 2.661 236 S HA 0.475 4.944 4.470 -0.000 0.000 0.268 236 S C 0.371 174.914 174.600 -0.096 0.000 1.162 236 S CA -0.173 57.998 58.200 -0.048 0.000 0.817 236 S CB 0.220 63.442 63.200 0.036 0.000 1.141 236 S HN 0.113 nan 8.310 nan 0.000 0.477 237 L N 0.495 121.569 121.223 -0.249 0.000 2.049 237 L HA 0.300 4.640 4.340 -0.000 0.000 0.203 237 L C 1.030 177.976 176.870 0.126 0.000 1.074 237 L CA 1.387 56.117 54.840 -0.184 0.000 0.749 237 L CB -0.382 41.479 42.059 -0.330 0.000 0.907 237 L HN 0.965 nan 8.230 nan 0.000 0.439 238 E N -0.595 119.671 120.200 0.110 0.000 2.266 238 E HA 0.021 4.371 4.350 -0.000 0.000 0.277 238 E C -0.703 175.995 176.600 0.163 0.000 1.018 238 E CA -0.542 55.937 56.400 0.132 0.000 0.840 238 E CB 0.874 30.644 29.700 0.117 0.000 1.082 238 E HN 0.214 nan 8.360 nan 0.000 0.395 239 H N 2.497 121.581 119.070 0.023 0.000 2.928 239 H HA 0.166 4.722 4.556 -0.000 0.000 0.338 239 H C 0.770 176.103 175.328 0.010 0.000 1.047 239 H CA 1.777 57.806 56.048 -0.031 0.000 1.435 239 H CB 0.541 30.234 29.762 -0.115 0.000 1.428 239 H HN 0.759 nan 8.280 nan 0.000 0.590 240 G N 3.760 112.302 108.800 -0.430 0.000 2.246 240 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 240 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 240 G C -0.256 174.625 174.900 -0.033 0.000 1.055 240 G CA 0.429 45.397 45.100 -0.220 0.000 0.851 240 G HN 0.654 nan 8.290 nan 0.000 0.500 241 K N 0.000 120.416 120.400 0.026 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.321 56.287 0.057 0.000 0.838 241 K CB 0.000 32.546 32.500 0.077 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543