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 1wwh_1_B DATA FIRST_RESID 171 DATA SEQUENCE DDTWVTVFGF PQASASYILL QFAQYGNILK HVMSNTGNWM HIRYQSKLQA DATA SEQUENCE RKALSKDGRI FGESIMIGVK PCIDKNVME 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 171 D HA 0.000 nan 4.640 nan 0.000 0.175 171 D C 0.000 176.456 176.300 0.261 0.000 2.045 171 D CA 0.000 54.165 54.000 0.275 0.000 0.868 171 D CB 0.000 40.890 40.800 0.150 0.000 0.688 172 D N 1.385 121.888 120.400 0.171 0.000 2.338 172 D HA 0.012 4.652 4.640 -0.000 0.000 0.239 172 D C 1.496 177.897 176.300 0.168 0.000 1.095 172 D CA 1.075 55.165 54.000 0.150 0.000 0.888 172 D CB 0.423 41.282 40.800 0.099 0.000 0.899 172 D HN 0.440 nan 8.370 nan 0.000 0.525 173 T N -3.786 110.884 114.554 0.195 0.000 3.044 173 T HA 0.015 4.365 4.350 -0.000 0.000 0.250 173 T C 0.604 175.396 174.700 0.154 0.000 1.081 173 T CA -0.419 61.770 62.100 0.148 0.000 1.040 173 T CB 0.002 68.906 68.868 0.059 0.000 0.962 173 T HN -0.011 nan 8.240 nan 0.000 0.506 174 W N 0.933 122.318 121.300 0.141 0.000 2.313 174 W HA 0.642 5.302 4.660 0.000 0.000 0.328 174 W C -0.394 176.232 176.519 0.178 0.000 1.197 174 W CA -0.504 56.927 57.345 0.142 0.000 1.235 174 W CB 1.119 30.633 29.460 0.089 0.000 1.158 174 W HN -0.122 nan 8.180 nan 0.000 0.578 175 V N 1.769 121.975 119.914 0.487 0.000 3.087 175 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 175 V C -0.730 175.589 176.094 0.375 0.000 1.187 175 V CA -0.756 61.772 62.300 0.380 0.000 0.999 175 V CB 2.727 34.780 31.823 0.383 0.000 1.049 175 V HN 0.440 nan 8.190 nan 0.000 0.431 176 T N 3.321 118.061 114.554 0.310 0.000 2.797 176 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 176 T C -0.790 174.048 174.700 0.230 0.000 0.991 176 T CA -0.347 61.918 62.100 0.275 0.000 0.979 176 T CB 1.515 70.534 68.868 0.251 0.000 0.943 176 T HN 0.417 nan 8.240 nan 0.000 0.444 177 V N 5.247 125.247 119.914 0.144 0.000 2.459 177 V HA 0.788 4.908 4.120 -0.000 0.000 0.295 177 V C -0.605 175.713 176.094 0.375 0.000 1.029 177 V CA -0.872 61.436 62.300 0.013 0.000 0.874 177 V CB 0.682 32.231 31.823 -0.458 0.000 0.985 177 V HN 0.889 nan 8.190 nan 0.000 0.438 178 F N 0.569 120.628 119.950 0.180 0.000 2.664 178 F HA 0.934 5.460 4.527 -0.000 0.000 0.317 178 F C 0.654 176.500 175.800 0.077 0.000 1.108 178 F CA -0.457 57.621 58.000 0.130 0.000 0.957 178 F CB 1.681 40.748 39.000 0.112 0.000 1.365 178 F HN 0.819 nan 8.300 nan 0.000 0.475 179 G N 0.318 109.183 108.800 0.108 0.000 2.159 179 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.227 179 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.227 179 G C -0.529 174.384 174.900 0.021 0.000 0.986 179 G CA -0.072 45.077 45.100 0.081 0.000 0.651 179 G HN 1.281 nan 8.290 nan 0.000 0.523 180 F N 0.477 120.466 119.950 0.065 0.000 2.450 180 F HA 0.838 5.365 4.527 -0.000 0.000 0.332 180 F C -1.798 174.021 175.800 0.031 0.000 1.093 180 F CA -3.518 54.508 58.000 0.042 0.000 1.003 180 F CB 0.997 40.009 39.000 0.019 0.000 1.151 180 F HN -0.022 nan 8.300 nan 0.000 0.474 181 P HA 0.110 nan 4.420 nan 0.000 0.275 181 P C -0.123 177.277 177.300 0.167 0.000 1.227 181 P CA -0.171 62.972 63.100 0.072 0.000 0.781 181 P CB 1.524 33.266 31.700 0.070 0.000 0.906 182 Q N 1.860 121.708 119.800 0.080 0.000 2.242 182 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 182 Q C 1.994 178.066 176.000 0.119 0.000 0.992 182 Q CA 2.367 58.235 55.803 0.108 0.000 0.889 182 Q CB -0.494 28.257 28.738 0.023 0.000 0.913 182 Q HN 0.639 nan 8.270 nan 0.000 0.422 183 A N -0.326 122.550 122.820 0.093 0.000 2.067 183 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 183 A C 1.894 179.531 177.584 0.089 0.000 1.158 183 A CA 1.292 53.372 52.037 0.071 0.000 0.661 183 A CB 0.121 19.148 19.000 0.046 0.000 0.801 183 A HN 0.217 nan 8.150 nan 0.000 0.452 184 S N -0.652 115.134 115.700 0.143 0.000 2.540 184 S HA 0.397 4.867 4.470 -0.000 0.000 0.218 184 S C 1.851 176.505 174.600 0.091 0.000 0.977 184 S CA 0.327 58.617 58.200 0.150 0.000 0.918 184 S CB 0.235 63.552 63.200 0.195 0.000 0.806 184 S HN 0.715 nan 8.310 nan 0.000 0.496 185 A N 2.651 125.520 122.820 0.081 0.000 1.884 185 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 185 A C 2.308 179.785 177.584 -0.179 0.000 1.197 185 A CA 2.330 54.297 52.037 -0.115 0.000 0.637 185 A CB -1.085 17.977 19.000 0.104 0.000 0.827 185 A HN 0.634 nan 8.150 nan 0.000 0.450 186 S N -2.080 113.592 115.700 -0.046 0.000 2.453 186 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 186 S C 1.797 176.375 174.600 -0.037 0.000 1.005 186 S CA 1.097 59.264 58.200 -0.055 0.000 0.949 186 S CB -0.724 62.468 63.200 -0.013 0.000 0.774 186 S HN 0.693 nan 8.310 nan 0.000 0.510 187 Y N 1.961 122.201 120.300 -0.100 0.000 2.263 187 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 187 Y C 1.936 177.782 175.900 -0.090 0.000 1.130 187 Y CA 1.046 59.105 58.100 -0.068 0.000 1.179 187 Y CB -0.145 38.298 38.460 -0.028 0.000 0.998 187 Y HN 0.133 nan 8.280 nan 0.000 0.532 188 I N 0.144 120.542 120.570 -0.287 0.000 2.353 188 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 188 I C 2.265 178.210 176.117 -0.286 0.000 1.119 188 I CA 0.994 62.045 61.300 -0.416 0.000 1.417 188 I CB -1.235 36.375 38.000 -0.650 0.000 1.078 188 I HN 0.394 nan 8.210 nan 0.000 0.421 189 L N 0.542 121.588 121.223 -0.294 0.000 2.141 189 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 189 L C 2.311 179.072 176.870 -0.180 0.000 1.094 189 L CA 1.604 56.315 54.840 -0.215 0.000 0.763 189 L CB -0.506 41.406 42.059 -0.243 0.000 0.908 189 L HN 0.094 nan 8.230 nan 0.000 0.437 190 L N -1.117 119.974 121.223 -0.220 0.000 2.056 190 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 190 L C 2.701 179.410 176.870 -0.269 0.000 1.078 190 L CA 0.889 55.600 54.840 -0.215 0.000 0.749 190 L CB -0.485 41.462 42.059 -0.187 0.000 0.901 190 L HN 0.353 nan 8.230 nan 0.000 0.433 191 Q N -0.445 119.147 119.800 -0.345 0.000 2.061 191 Q HA -0.188 4.151 4.340 -0.000 0.000 0.204 191 Q C 2.075 177.741 176.000 -0.558 0.000 0.984 191 Q CA 1.822 57.410 55.803 -0.357 0.000 0.846 191 Q CB -0.517 28.087 28.738 -0.224 0.000 0.902 191 Q HN 0.448 nan 8.270 nan 0.000 0.421 192 F N 0.385 120.121 119.950 -0.357 0.000 2.699 192 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 192 F C 2.101 177.775 175.800 -0.210 0.000 1.154 192 F CA 0.469 58.312 58.000 -0.262 0.000 1.457 192 F CB -0.137 38.864 39.000 0.003 0.000 1.106 192 F HN 0.039 nan 8.300 nan 0.000 0.585 193 A N 0.244 122.969 122.820 -0.159 0.000 1.968 193 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 193 A C 2.098 179.598 177.584 -0.140 0.000 1.169 193 A CA 1.089 53.063 52.037 -0.105 0.000 0.638 193 A CB -0.686 18.232 19.000 -0.136 0.000 0.812 193 A HN 0.535 nan 8.150 nan 0.000 0.446 194 Q N -1.412 118.177 119.800 -0.352 0.000 2.515 194 Q HA -0.041 4.298 4.340 -0.000 0.000 0.214 194 Q C 0.493 176.357 176.000 -0.227 0.000 0.971 194 Q CA 0.861 56.479 55.803 -0.308 0.000 0.952 194 Q CB -0.530 28.010 28.738 -0.330 0.000 0.999 194 Q HN 0.853 nan 8.270 nan 0.000 0.524 195 Y N 0.066 120.377 120.300 0.017 0.000 2.467 195 Y HA 0.459 5.009 4.550 -0.000 0.000 0.250 195 Y C 1.034 176.884 175.900 -0.084 0.000 1.155 195 Y CA -0.458 57.598 58.100 -0.073 0.000 1.249 195 Y CB 1.272 39.629 38.460 -0.171 0.000 1.146 195 Y HN 0.279 nan 8.280 nan 0.000 0.524 196 G N 0.413 109.329 108.800 0.195 0.000 2.324 196 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.293 196 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.293 196 G C -2.116 172.941 174.900 0.261 0.000 1.297 196 G CA -1.208 44.016 45.100 0.207 0.000 0.853 196 G HN -0.019 nan 8.290 nan 0.000 0.535 197 N N 0.083 118.907 118.700 0.207 0.000 2.439 197 N HA 0.460 5.200 4.740 -0.000 0.000 0.249 197 N C 0.071 175.607 175.510 0.042 0.000 1.003 197 N CA -0.525 52.582 53.050 0.095 0.000 0.942 197 N CB 0.471 38.986 38.487 0.047 0.000 1.115 197 N HN 0.457 nan 8.380 nan 0.000 0.505 198 I N 4.531 125.059 120.570 -0.069 0.000 2.406 198 I HA -0.020 4.149 4.170 -0.000 0.000 0.293 198 I C 0.676 176.700 176.117 -0.155 0.000 1.101 198 I CA -0.381 60.781 61.300 -0.230 0.000 1.334 198 I CB 0.576 38.404 38.000 -0.288 0.000 1.421 198 I HN 0.514 nan 8.210 nan 0.000 0.513 199 L N 6.034 127.150 121.223 -0.178 0.000 2.395 199 L HA 0.153 4.493 4.340 -0.000 0.000 0.218 199 L C 0.714 177.512 176.870 -0.120 0.000 1.130 199 L CA 1.147 55.910 54.840 -0.127 0.000 0.826 199 L CB -0.764 41.215 42.059 -0.134 0.000 0.941 199 L HN 0.529 nan 8.230 nan 0.000 0.451 200 K N -0.707 119.588 120.400 -0.176 0.000 2.622 200 K HA 0.276 4.595 4.320 -0.000 0.000 0.273 200 K C -1.746 174.826 176.600 -0.046 0.000 0.957 200 K CA -0.678 55.559 56.287 -0.084 0.000 0.861 200 K CB 1.049 33.482 32.500 -0.113 0.000 1.405 200 K HN 0.127 nan 8.250 nan 0.000 0.406 201 H N 0.328 119.372 119.070 -0.043 0.000 2.894 201 H HA 0.594 5.150 4.556 -0.000 0.000 0.367 201 H C -1.748 173.656 175.328 0.127 0.000 1.144 201 H CA -0.751 55.310 56.048 0.022 0.000 1.180 201 H CB 1.561 31.296 29.762 -0.046 0.000 1.758 201 H HN 0.179 nan 8.280 nan 0.000 0.541 202 V N 4.501 124.496 119.914 0.136 0.000 2.525 202 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 202 V C 0.110 176.306 176.094 0.169 0.000 1.034 202 V CA -0.665 61.705 62.300 0.117 0.000 0.863 202 V CB 1.532 33.519 31.823 0.273 0.000 0.999 202 V HN 0.737 nan 8.190 nan 0.000 0.423 203 M N 3.023 122.674 119.600 0.086 0.000 2.088 203 M HA 0.371 4.851 4.480 -0.000 0.000 0.346 203 M C 0.412 176.708 176.300 -0.006 0.000 1.111 203 M CA -0.107 55.236 55.300 0.071 0.000 1.017 203 M CB 1.557 34.208 32.600 0.085 0.000 1.568 203 M HN 0.647 nan 8.290 nan 0.000 0.445 204 S N 2.512 118.137 115.700 -0.126 0.000 2.558 204 S HA 0.004 4.474 4.470 -0.000 0.000 0.288 204 S C 1.258 175.712 174.600 -0.244 0.000 1.318 204 S CA -0.156 57.884 58.200 -0.267 0.000 1.056 204 S CB 0.357 63.020 63.200 -0.896 0.000 0.853 204 S HN 0.798 nan 8.310 nan 0.000 0.505 205 N N 3.554 122.154 118.700 -0.167 0.000 2.305 205 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 205 N C 1.444 176.847 175.510 -0.178 0.000 1.019 205 N CA 1.378 54.352 53.050 -0.127 0.000 0.869 205 N CB -1.536 36.913 38.487 -0.063 0.000 1.000 205 N HN 0.594 nan 8.380 nan 0.000 0.431 206 T N -0.428 114.002 114.554 -0.207 0.000 2.778 206 T HA 0.166 4.516 4.350 -0.000 0.000 0.269 206 T C 1.129 175.614 174.700 -0.359 0.000 1.050 206 T CA 1.372 63.344 62.100 -0.214 0.000 1.137 206 T CB -0.910 67.870 68.868 -0.147 0.000 0.860 206 T HN 0.775 nan 8.240 nan 0.000 0.468 207 G N 0.814 109.266 108.800 -0.580 0.000 2.663 207 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 207 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 207 G C 0.029 174.377 174.900 -0.919 0.000 1.288 207 G CA 0.118 44.849 45.100 -0.614 0.000 0.836 207 G HN 0.454 nan 8.290 nan 0.000 0.584 208 N N -2.811 115.475 118.700 -0.689 0.000 2.896 208 N HA -0.143 4.596 4.740 -0.000 0.000 0.198 208 N C 0.281 175.411 175.510 -0.633 0.000 1.061 208 N CA 3.839 56.522 53.050 -0.611 0.000 1.096 208 N CB -1.513 36.854 38.487 -0.201 0.000 0.963 208 N HN 2.014 nan 8.380 nan 0.000 0.570 209 W N 0.542 121.633 121.300 -0.350 0.000 3.060 209 W HA 0.781 5.441 4.660 -0.000 0.000 0.346 209 W C -0.289 176.247 176.519 0.029 0.000 1.194 209 W CA -0.696 56.563 57.345 -0.144 0.000 1.105 209 W CB 0.264 29.664 29.460 -0.100 0.000 1.487 209 W HN 0.166 nan 8.180 nan 0.000 0.592 210 M N 1.195 120.965 119.600 0.284 0.000 2.603 210 M HA 0.472 4.952 4.480 -0.000 0.000 0.275 210 M C -2.083 174.176 176.300 -0.067 0.000 1.226 210 M CA -0.731 54.632 55.300 0.104 0.000 0.870 210 M CB 2.668 35.383 32.600 0.191 0.000 1.716 210 M HN 0.606 nan 8.290 nan 0.000 0.482 211 H N 2.710 121.974 119.070 0.324 0.000 2.469 211 H HA 0.696 5.252 4.556 -0.000 0.000 0.342 211 H C -1.140 174.377 175.328 0.315 0.000 1.115 211 H CA -0.454 55.816 56.048 0.370 0.000 1.204 211 H CB 2.066 32.090 29.762 0.436 0.000 1.492 211 H HN 0.668 nan 8.280 nan 0.000 0.499 212 I N 2.214 122.969 120.570 0.309 0.000 2.545 212 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 212 I C 0.080 176.011 176.117 -0.311 0.000 1.040 212 I CA -0.674 60.594 61.300 -0.054 0.000 1.068 212 I CB 2.671 40.552 38.000 -0.199 0.000 1.251 212 I HN 0.278 nan 8.210 nan 0.000 0.424 213 R N 5.734 125.780 120.500 -0.757 0.000 2.320 213 R HA 0.423 4.763 4.340 -0.000 0.000 0.319 213 R C -1.370 174.564 176.300 -0.610 0.000 0.969 213 R CA -0.417 55.063 56.100 -1.033 0.000 0.857 213 R CB 0.817 29.977 30.300 -1.901 0.000 1.160 213 R HN 0.455 nan 8.270 nan 0.000 0.491 214 Y N 1.429 121.588 120.300 -0.235 0.000 2.240 214 Y HA -0.035 4.515 4.550 -0.000 0.000 0.341 214 Y C 1.842 177.669 175.900 -0.120 0.000 1.326 214 Y CA 0.195 58.227 58.100 -0.113 0.000 1.569 214 Y CB 0.702 39.149 38.460 -0.022 0.000 1.426 214 Y HN 0.587 nan 8.280 nan 0.000 0.587 215 Q N 0.076 119.956 119.800 0.133 0.000 2.165 215 Q HA 0.045 4.385 4.340 -0.000 0.000 0.197 215 Q C -0.256 175.778 176.000 0.057 0.000 0.952 215 Q CA 0.705 56.539 55.803 0.052 0.000 0.848 215 Q CB 0.246 29.012 28.738 0.046 0.000 0.931 215 Q HN 0.683 nan 8.270 nan 0.000 0.470 216 S N -1.292 114.454 115.700 0.078 0.000 2.568 216 S HA 0.380 4.850 4.470 -0.000 0.000 0.302 216 S C 0.013 174.642 174.600 0.048 0.000 1.082 216 S CA -0.924 57.306 58.200 0.049 0.000 1.009 216 S CB 1.768 64.985 63.200 0.029 0.000 1.069 216 S HN 0.177 nan 8.310 nan 0.000 0.500 217 K N 0.275 120.699 120.400 0.040 0.000 2.147 217 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 217 K C 1.728 178.330 176.600 0.003 0.000 1.049 217 K CA 0.791 57.101 56.287 0.038 0.000 0.936 217 K CB -0.305 32.219 32.500 0.040 0.000 0.722 217 K HN 0.483 nan 8.250 nan 0.000 0.446 218 L N 1.631 122.848 121.223 -0.010 0.000 2.191 218 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 218 L C 1.825 178.645 176.870 -0.084 0.000 1.103 218 L CA 1.809 56.628 54.840 -0.035 0.000 0.769 218 L CB -0.453 41.592 42.059 -0.024 0.000 0.908 218 L HN 0.318 nan 8.230 nan 0.000 0.438 219 Q N -0.818 118.918 119.800 -0.106 0.000 2.083 219 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 219 Q C 2.296 177.987 176.000 -0.516 0.000 0.969 219 Q CA 1.479 57.125 55.803 -0.263 0.000 0.838 219 Q CB -0.048 28.583 28.738 -0.179 0.000 0.900 219 Q HN 0.622 nan 8.270 nan 0.000 0.436 220 A N 1.247 123.897 122.820 -0.283 0.000 1.902 220 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 220 A C 1.942 179.478 177.584 -0.080 0.000 1.181 220 A CA 1.216 53.178 52.037 -0.124 0.000 0.623 220 A CB -0.363 18.712 19.000 0.124 0.000 0.818 220 A HN 0.194 nan 8.150 nan 0.000 0.443 221 R N -0.851 119.609 120.500 -0.066 0.000 2.189 221 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 221 R C 2.115 178.356 176.300 -0.098 0.000 1.092 221 R CA 1.398 57.471 56.100 -0.046 0.000 0.989 221 R CB -0.128 30.154 30.300 -0.030 0.000 0.876 221 R HN 0.439 nan 8.270 nan 0.000 0.457 222 K N 1.088 121.384 120.400 -0.174 0.000 2.062 222 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 222 K C 1.843 178.247 176.600 -0.326 0.000 1.051 222 K CA 1.479 57.620 56.287 -0.243 0.000 0.941 222 K CB -0.229 32.122 32.500 -0.249 0.000 0.719 222 K HN 0.083 nan 8.250 nan 0.000 0.440 223 A N 0.706 123.382 122.820 -0.240 0.000 1.858 223 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 223 A C 1.971 179.618 177.584 0.105 0.000 1.190 223 A CA 1.419 53.466 52.037 0.016 0.000 0.617 223 A CB -0.810 18.423 19.000 0.390 0.000 0.827 223 A HN 0.299 nan 8.150 nan 0.000 0.443 224 L N 1.036 122.309 121.223 0.083 0.000 2.137 224 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 224 L C 2.774 179.671 176.870 0.046 0.000 1.085 224 L CA 2.446 57.342 54.840 0.092 0.000 0.760 224 L CB -0.916 41.184 42.059 0.068 0.000 0.893 224 L HN 0.628 nan 8.230 nan 0.000 0.434 225 S N -2.397 113.286 115.700 -0.029 0.000 2.562 225 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 225 S C 1.540 176.110 174.600 -0.050 0.000 0.975 225 S CA 0.074 58.245 58.200 -0.049 0.000 0.918 225 S CB -0.161 62.983 63.200 -0.094 0.000 0.772 225 S HN 0.312 nan 8.310 nan 0.000 0.531 226 K N 1.574 121.955 120.400 -0.031 0.000 2.404 226 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 226 K C -0.084 176.622 176.600 0.176 0.000 1.023 226 K CA 0.032 56.342 56.287 0.039 0.000 1.094 226 K CB -0.525 32.006 32.500 0.051 0.000 0.841 226 K HN 0.429 nan 8.250 nan 0.000 0.523 227 D N 1.209 121.687 120.400 0.129 0.000 2.502 227 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 227 D C 1.122 177.472 176.300 0.083 0.000 1.188 227 D CA 1.527 55.587 54.000 0.099 0.000 0.890 227 D CB 0.081 40.931 40.800 0.082 0.000 1.140 227 D HN 0.450 nan 8.370 nan 0.000 0.505 228 G N 3.586 112.437 108.800 0.085 0.000 2.195 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.224 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.224 228 G C 0.638 175.604 174.900 0.110 0.000 0.990 228 G CA 0.139 45.288 45.100 0.081 0.000 0.639 228 G HN 0.734 nan 8.290 nan 0.000 0.514 229 R N 0.348 120.947 120.500 0.164 0.000 2.679 229 R HA 0.611 4.951 4.340 -0.000 0.000 0.269 229 R C 0.118 176.548 176.300 0.216 0.000 1.076 229 R CA -0.377 55.796 56.100 0.120 0.000 1.160 229 R CB 0.178 30.496 30.300 0.030 0.000 1.054 229 R HN 0.234 nan 8.270 nan 0.000 0.507 230 I N 3.754 124.371 120.570 0.078 0.000 2.336 230 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 230 I C -0.842 175.326 176.117 0.085 0.000 0.991 230 I CA -0.513 60.880 61.300 0.154 0.000 1.227 230 I CB 0.993 39.040 38.000 0.079 0.000 1.366 230 I HN 0.437 nan 8.210 nan 0.000 0.466 231 F N 3.880 123.908 119.950 0.130 0.000 2.436 231 F HA 0.560 5.087 4.527 -0.000 0.000 0.340 231 F C 1.256 177.191 175.800 0.224 0.000 1.113 231 F CA -0.160 57.947 58.000 0.180 0.000 1.022 231 F CB 1.400 40.531 39.000 0.218 0.000 1.128 231 F HN 0.720 nan 8.300 nan 0.000 0.466 232 G N 2.780 111.797 108.800 0.362 0.000 2.700 232 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.350 232 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.350 232 G C 0.969 175.929 174.900 0.099 0.000 1.250 232 G CA 0.740 45.973 45.100 0.222 0.000 0.978 232 G HN 0.709 nan 8.290 nan 0.000 0.551 233 E N 1.439 121.649 120.200 0.016 0.000 2.494 233 E HA 0.075 4.424 4.350 -0.000 0.000 0.209 233 E C 0.799 177.433 176.600 0.056 0.000 1.185 233 E CA 1.086 57.487 56.400 0.001 0.000 0.940 233 E CB -0.880 28.789 29.700 -0.051 0.000 0.902 233 E HN 1.072 nan 8.360 nan 0.000 0.577 234 S N -0.251 115.507 115.700 0.097 0.000 3.681 234 S HA -0.168 4.302 4.470 -0.000 0.000 0.473 234 S C -0.133 174.544 174.600 0.128 0.000 0.830 234 S CA 0.340 58.603 58.200 0.106 0.000 1.355 234 S CB -1.518 61.723 63.200 0.067 0.000 0.892 234 S HN 0.396 nan 8.310 nan 0.000 0.649 235 I N 2.354 123.039 120.570 0.192 0.000 2.411 235 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 235 I C 0.241 176.506 176.117 0.246 0.000 1.012 235 I CA -0.329 61.094 61.300 0.207 0.000 1.119 235 I CB 1.555 39.706 38.000 0.251 0.000 1.261 235 I HN 0.481 nan 8.210 nan 0.000 0.448 236 M N 6.600 126.311 119.600 0.185 0.000 2.200 236 M HA 0.398 4.878 4.480 -0.000 0.000 0.355 236 M C -0.988 175.407 176.300 0.158 0.000 1.283 236 M CA 0.152 55.561 55.300 0.183 0.000 1.124 236 M CB 0.586 33.259 32.600 0.122 0.000 1.625 236 M HN 0.381 nan 8.290 nan 0.000 0.463 237 I N 3.638 124.315 120.570 0.178 0.000 2.493 237 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 237 I C 0.458 176.470 176.117 -0.175 0.000 0.998 237 I CA -0.457 60.848 61.300 0.008 0.000 1.137 237 I CB 1.527 39.498 38.000 -0.047 0.000 1.310 237 I HN 0.788 nan 8.210 nan 0.000 0.445 238 G N 4.505 112.900 108.800 -0.676 0.000 2.388 238 G HA2 0.630 4.590 3.960 -0.000 0.000 0.330 238 G HA3 0.630 4.590 3.960 -0.000 0.000 0.330 238 G C -1.225 173.151 174.900 -0.873 0.000 1.142 238 G CA -0.316 44.108 45.100 -1.127 0.000 0.908 238 G HN 0.327 nan 8.290 nan 0.000 0.473 239 V N 1.812 121.586 119.914 -0.235 0.000 2.623 239 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 239 V C -0.249 175.970 176.094 0.209 0.000 1.054 239 V CA -0.886 61.442 62.300 0.047 0.000 0.882 239 V CB 1.528 33.440 31.823 0.149 0.000 1.002 239 V HN 1.067 nan 8.190 nan 0.000 0.424 240 K N 3.719 124.293 120.400 0.290 0.000 2.512 240 K HA 0.786 5.106 4.320 -0.000 0.000 0.263 240 K C -3.305 173.415 176.600 0.199 0.000 0.966 240 K CA -2.231 54.200 56.287 0.240 0.000 0.851 240 K CB 2.550 35.204 32.500 0.256 0.000 1.395 240 K HN 0.293 nan 8.250 nan 0.000 0.440 241 P HA -0.038 nan 4.420 nan 0.000 0.266 241 P C -0.382 177.008 177.300 0.149 0.000 1.195 241 P CA -0.496 62.696 63.100 0.153 0.000 0.768 241 P CB 0.478 32.242 31.700 0.107 0.000 0.838 242 C N 4.945 124.362 119.300 0.196 0.000 2.632 242 C HA 0.304 4.764 4.460 -0.000 0.000 0.415 242 C C 1.630 176.631 174.990 0.018 0.000 1.332 242 C CA 0.033 59.144 59.018 0.155 0.000 1.874 242 C CB -1.969 25.912 27.740 0.235 0.000 2.596 242 C HN 0.659 nan 8.230 nan 0.000 0.590 243 I N 1.326 121.867 120.570 -0.049 0.000 4.338 243 I HA 0.306 4.476 4.170 -0.000 0.000 0.329 243 I C 0.373 176.395 176.117 -0.157 0.000 1.378 243 I CA 0.008 61.252 61.300 -0.094 0.000 1.170 243 I CB -0.267 37.687 38.000 -0.077 0.000 1.206 243 I HN 0.447 nan 8.210 nan 0.000 0.432 244 D N 3.286 123.552 120.400 -0.225 0.000 2.455 244 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 244 D C 1.030 177.133 176.300 -0.330 0.000 1.224 244 D CA 0.257 54.093 54.000 -0.274 0.000 0.999 244 D CB 0.833 41.420 40.800 -0.355 0.000 1.072 244 D HN 0.258 nan 8.370 nan 0.000 0.514 245 K N 1.922 122.179 120.400 -0.238 0.000 2.089 245 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 245 K C 1.535 177.989 176.600 -0.244 0.000 1.048 245 K CA 1.135 57.285 56.287 -0.228 0.000 0.926 245 K CB 0.052 32.464 32.500 -0.147 0.000 0.714 245 K HN 0.386 nan 8.250 nan 0.000 0.448 246 N N 0.603 119.182 118.700 -0.202 0.000 2.223 246 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 246 N C 1.846 177.222 175.510 -0.224 0.000 1.016 246 N CA 1.058 54.006 53.050 -0.171 0.000 0.863 246 N CB -0.144 38.272 38.487 -0.118 0.000 0.983 246 N HN 0.009 nan 8.380 nan 0.000 0.429 247 V N 1.917 121.628 119.914 -0.338 0.000 2.323 247 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 247 V C 2.247 177.970 176.094 -0.618 0.000 1.041 247 V CA 1.205 63.245 62.300 -0.434 0.000 1.025 247 V CB -0.351 31.090 31.823 -0.637 0.000 0.656 247 V HN 0.260 nan 8.190 nan 0.000 0.451 248 M N -0.967 118.111 119.600 -0.870 0.000 2.629 248 M HA -0.021 4.459 4.480 -0.000 0.000 0.257 248 M C 0.775 176.846 176.300 -0.381 0.000 1.071 248 M CA 0.781 55.439 55.300 -1.071 0.000 1.077 248 M CB -0.414 31.601 32.600 -0.975 0.000 1.423 248 M HN 0.424 nan 8.290 nan 0.000 0.508 249 E N 0.000 120.043 120.200 -0.261 0.000 2.725 249 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 249 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 249 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440