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 1zt3_1_A DATA FIRST_RESID 172 DATA SEQUENCE WKEPcRIELY RVVESLAKAQ ETSGEEISKF YLPNcNKNGF YHSRQcETSM DATA SEQUENCE DGEAGLcWcV YPWNGKRIPG SPEIRGDPNc 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 172 W HA 0.000 nan 4.660 nan 0.000 0.303 172 W C 0.000 176.501 176.519 -0.030 0.000 1.175 172 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 172 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 173 K N 0.345 120.851 120.400 0.177 0.000 2.217 173 K HA -0.045 4.275 4.320 0.000 0.000 0.202 173 K C 0.117 176.601 176.600 -0.194 0.000 1.051 173 K CA 1.320 57.644 56.287 0.062 0.000 0.952 173 K CB 0.353 32.893 32.500 0.067 0.000 0.736 173 K HN 0.468 nan 8.250 nan 0.000 0.453 174 E N 0.729 120.812 120.200 -0.194 0.000 3.303 174 E HA 0.105 4.455 4.350 0.000 0.000 0.215 174 E C -2.169 174.272 176.600 -0.266 0.000 1.181 174 E CA -1.607 54.562 56.400 -0.383 0.000 0.998 174 E CB 1.514 31.069 29.700 -0.241 0.000 1.312 174 E HN 0.168 nan 8.360 nan 0.000 0.412 175 P HA -0.198 nan 4.420 nan 0.000 0.217 175 P C 1.470 178.778 177.300 0.014 0.000 1.150 175 P CA 0.778 63.987 63.100 0.182 0.000 0.832 175 P CB 0.287 32.175 31.700 0.313 0.000 0.787 176 c N 0.234 118.567 118.600 -0.444 0.000 2.446 176 c HA -0.023 4.547 4.570 0.000 0.000 0.277 176 c C 3.042 176.961 174.090 -0.286 0.000 1.275 176 c CA 0.867 56.755 56.329 -0.736 0.000 1.727 176 c CB -1.732 40.020 42.510 -1.262 0.000 2.010 176 c HN 0.127 nan 8.230 nan 0.000 0.486 177 R N 0.286 120.644 120.500 -0.237 0.000 2.073 177 R HA -0.095 4.245 4.340 0.000 0.000 0.234 177 R C 2.093 178.390 176.300 -0.005 0.000 1.134 177 R CA 1.988 58.035 56.100 -0.087 0.000 0.952 177 R CB -0.264 29.986 30.300 -0.083 0.000 0.850 177 R HN 0.446 nan 8.270 nan 0.000 0.433 178 I N 1.373 121.843 120.570 -0.166 0.000 2.163 178 I HA -0.263 3.907 4.170 0.000 0.000 0.243 178 I C 2.387 178.422 176.117 -0.138 0.000 1.085 178 I CA 1.543 62.656 61.300 -0.313 0.000 1.347 178 I CB -1.433 36.051 38.000 -0.860 0.000 1.044 178 I HN 0.411 nan 8.210 nan 0.000 0.408 179 E N 0.816 121.010 120.200 -0.010 0.000 2.058 179 E HA -0.268 4.082 4.350 0.000 0.000 0.194 179 E C 2.302 178.937 176.600 0.058 0.000 0.997 179 E CA 1.238 57.704 56.400 0.109 0.000 0.801 179 E CB -0.093 29.766 29.700 0.264 0.000 0.746 179 E HN 0.265 nan 8.360 nan 0.000 0.450 180 L N 0.440 121.670 121.223 0.011 0.000 2.013 180 L HA -0.236 4.104 4.340 0.000 0.000 0.212 180 L C 2.026 178.842 176.870 -0.090 0.000 1.073 180 L CA 1.897 56.699 54.840 -0.064 0.000 0.753 180 L CB -0.932 41.055 42.059 -0.120 0.000 0.890 180 L HN 0.245 nan 8.230 nan 0.000 0.432 181 Y N -0.025 120.214 120.300 -0.102 0.000 2.128 181 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 181 Y C 2.736 178.588 175.900 -0.081 0.000 1.154 181 Y CA 1.950 59.990 58.100 -0.100 0.000 1.149 181 Y CB -0.309 38.074 38.460 -0.129 0.000 0.976 181 Y HN 0.167 nan 8.280 nan 0.000 0.505 182 R N -0.601 119.946 120.500 0.078 0.000 2.081 182 R HA -0.135 4.205 4.340 0.000 0.000 0.235 182 R C 2.197 178.512 176.300 0.025 0.000 1.131 182 R CA 1.539 57.664 56.100 0.043 0.000 0.960 182 R CB -1.131 29.197 30.300 0.047 0.000 0.856 182 R HN 0.270 nan 8.270 nan 0.000 0.436 183 V N 0.905 120.828 119.914 0.015 0.000 2.358 183 V HA -0.177 3.943 4.120 0.000 0.000 0.246 183 V C 2.569 178.631 176.094 -0.053 0.000 1.047 183 V CA 1.371 63.670 62.300 -0.002 0.000 1.035 183 V CB -0.358 31.462 31.823 -0.005 0.000 0.658 183 V HN 0.048 nan 8.190 nan 0.000 0.452 184 V N 0.002 119.863 119.914 -0.087 0.000 2.332 184 V HA -0.318 3.802 4.120 0.000 0.000 0.248 184 V C 2.455 178.490 176.094 -0.099 0.000 1.055 184 V CA 2.463 64.686 62.300 -0.128 0.000 1.038 184 V CB -0.543 31.174 31.823 -0.178 0.000 0.651 184 V HN 0.685 nan 8.190 nan 0.000 0.450 185 E N -0.046 120.122 120.200 -0.054 0.000 2.051 185 E HA -0.197 4.153 4.350 0.000 0.000 0.192 185 E C 2.341 178.920 176.600 -0.035 0.000 0.991 185 E CA 1.603 57.984 56.400 -0.032 0.000 0.799 185 E CB -0.088 29.612 29.700 0.000 0.000 0.748 185 E HN 0.592 nan 8.360 nan 0.000 0.449 186 S N 0.703 116.388 115.700 -0.025 0.000 2.368 186 S HA -0.117 4.354 4.470 0.000 0.000 0.225 186 S C 1.973 176.547 174.600 -0.044 0.000 1.030 186 S CA 0.817 59.005 58.200 -0.019 0.000 0.999 186 S CB -0.212 62.991 63.200 0.005 0.000 0.844 186 S HN 0.257 nan 8.310 nan 0.000 0.459 187 L N 1.117 122.293 121.223 -0.079 0.000 2.017 187 L HA -0.170 4.170 4.340 0.000 0.000 0.208 187 L C 2.807 179.595 176.870 -0.138 0.000 1.073 187 L CA 1.262 56.020 54.840 -0.137 0.000 0.745 187 L CB -0.702 41.205 42.059 -0.254 0.000 0.894 187 L HN 0.333 nan 8.230 nan 0.000 0.432 188 A N 0.016 122.761 122.820 -0.125 0.000 1.883 188 A HA -0.298 4.022 4.320 0.000 0.000 0.217 188 A C 2.284 179.829 177.584 -0.065 0.000 1.186 188 A CA 2.261 54.239 52.037 -0.098 0.000 0.624 188 A CB -0.470 18.481 19.000 -0.080 0.000 0.822 188 A HN 0.247 nan 8.150 nan 0.000 0.444 189 K N 0.032 120.402 120.400 -0.050 0.000 2.026 189 K HA 0.027 4.348 4.320 0.000 0.000 0.208 189 K C 2.014 178.596 176.600 -0.029 0.000 1.048 189 K CA 1.677 57.945 56.287 -0.031 0.000 0.929 189 K CB -0.625 31.863 32.500 -0.020 0.000 0.713 189 K HN 0.332 nan 8.250 nan 0.000 0.439 190 A N 0.488 123.287 122.820 -0.034 0.000 1.933 190 A HA -0.165 4.155 4.320 0.000 0.000 0.218 190 A C 2.050 179.617 177.584 -0.028 0.000 1.175 190 A CA 1.392 53.414 52.037 -0.025 0.000 0.628 190 A CB -0.513 18.473 19.000 -0.023 0.000 0.814 190 A HN 0.373 nan 8.150 nan 0.000 0.444 191 Q N -0.103 119.669 119.800 -0.046 0.000 2.226 191 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 191 Q C 1.791 177.775 176.000 -0.027 0.000 0.975 191 Q CA 1.520 57.298 55.803 -0.042 0.000 0.866 191 Q CB -0.318 28.380 28.738 -0.067 0.000 0.915 191 Q HN 0.810 nan 8.270 nan 0.000 0.440 192 E N -0.283 119.902 120.200 -0.025 0.000 2.085 192 E HA -0.148 4.202 4.350 0.000 0.000 0.194 192 E C 1.449 178.043 176.600 -0.011 0.000 0.994 192 E CA 1.732 58.121 56.400 -0.017 0.000 0.801 192 E CB 0.022 29.712 29.700 -0.016 0.000 0.743 192 E HN 0.432 nan 8.360 nan 0.000 0.453 193 T N -2.335 112.214 114.554 -0.009 0.000 3.085 193 T HA 0.143 4.493 4.350 0.000 0.000 0.264 193 T C 0.600 175.299 174.700 -0.002 0.000 1.019 193 T CA -0.397 61.701 62.100 -0.004 0.000 0.910 193 T CB 0.669 69.535 68.868 -0.003 0.000 1.059 193 T HN -0.107 nan 8.240 nan 0.000 0.542 194 S N 0.967 116.665 115.700 -0.003 0.000 2.525 194 S HA 0.413 4.883 4.470 0.000 0.000 0.285 194 S C 1.545 176.149 174.600 0.006 0.000 1.283 194 S CA -0.048 58.153 58.200 0.002 0.000 1.072 194 S CB 0.197 63.397 63.200 0.001 0.000 0.867 194 S HN 0.585 nan 8.310 nan 0.000 0.492 195 G N 3.381 112.186 108.800 0.008 0.000 2.985 195 G HA2 0.161 4.121 3.960 0.000 0.000 0.209 195 G HA3 0.161 4.121 3.960 0.000 0.000 0.209 195 G C 0.338 175.245 174.900 0.012 0.000 1.165 195 G CA -0.036 45.070 45.100 0.009 0.000 0.776 195 G HN 0.793 nan 8.290 nan 0.000 0.541 196 E N -0.140 120.070 120.200 0.016 0.000 2.445 196 E HA 0.413 4.763 4.350 0.000 0.000 0.273 196 E C -1.526 175.090 176.600 0.026 0.000 0.961 196 E CA -1.085 55.328 56.400 0.021 0.000 0.807 196 E CB 1.158 30.873 29.700 0.025 0.000 1.362 196 E HN -0.052 nan 8.360 nan 0.000 0.453 197 E N 1.530 121.749 120.200 0.031 0.000 2.070 197 E HA 0.319 4.669 4.350 0.000 0.000 0.261 197 E C -0.278 176.357 176.600 0.058 0.000 0.926 197 E CA -0.523 55.900 56.400 0.039 0.000 0.760 197 E CB 0.030 29.750 29.700 0.033 0.000 1.133 197 E HN 0.477 nan 8.360 nan 0.000 0.420 198 I N 1.541 122.158 120.570 0.079 0.000 2.556 198 I HA 0.212 4.382 4.170 0.000 0.000 0.284 198 I C 0.699 176.912 176.117 0.160 0.000 1.114 198 I CA 0.048 61.420 61.300 0.121 0.000 1.418 198 I CB 1.600 39.693 38.000 0.155 0.000 1.394 198 I HN 0.376 nan 8.210 nan 0.000 0.552 199 S N 3.595 119.368 115.700 0.122 0.000 2.505 199 S HA 0.327 4.798 4.470 0.000 0.000 0.216 199 S C 0.429 175.041 174.600 0.019 0.000 1.018 199 S CA -0.339 57.911 58.200 0.085 0.000 0.911 199 S CB -0.021 63.203 63.200 0.041 0.000 0.818 199 S HN 0.757 nan 8.310 nan 0.000 0.497 200 K N 0.866 121.286 120.400 0.034 0.000 2.426 200 K HA 0.686 5.006 4.320 0.000 0.000 0.251 200 K C -1.567 175.063 176.600 0.050 0.000 0.941 200 K CA -0.791 55.433 56.287 -0.106 0.000 0.808 200 K CB 2.215 34.689 32.500 -0.044 0.000 1.265 200 K HN 0.346 nan 8.250 nan 0.000 0.432 201 F N -1.440 118.567 119.950 0.095 0.000 2.713 201 F HA 0.365 4.891 4.527 -0.001 0.000 0.311 201 F C -1.506 174.413 175.800 0.197 0.000 1.141 201 F CA -1.436 56.638 58.000 0.124 0.000 0.939 201 F CB 0.781 39.825 39.000 0.075 0.000 1.325 201 F HN 0.453 nan 8.300 nan 0.000 0.453 202 Y N 2.784 123.292 120.300 0.347 0.000 2.404 202 Y HA 0.679 5.229 4.550 0.000 0.000 0.344 202 Y C -1.542 174.544 175.900 0.310 0.000 0.970 202 Y CA -0.964 57.311 58.100 0.292 0.000 1.180 202 Y CB 0.812 39.464 38.460 0.320 0.000 1.138 202 Y HN 0.617 nan 8.280 nan 0.000 0.510 203 L N 9.806 130.907 121.223 -0.203 0.000 2.287 203 L HA 0.484 4.824 4.340 0.000 0.000 0.287 203 L C -2.238 174.233 176.870 -0.665 0.000 1.022 203 L CA -2.878 51.767 54.840 -0.325 0.000 0.814 203 L CB 1.043 43.088 42.059 -0.024 0.000 1.217 203 L HN 0.617 nan 8.230 nan 0.000 0.420 204 P HA -0.034 nan 4.420 nan 0.000 0.261 204 P C -0.830 176.425 177.300 -0.076 0.000 1.173 204 P CA 0.459 63.399 63.100 -0.267 0.000 0.760 204 P CB 0.144 31.856 31.700 0.020 0.000 0.783 205 N N 2.553 121.299 118.700 0.077 0.000 2.469 205 N HA 0.190 4.930 4.740 0.000 0.000 0.239 205 N C -0.667 174.926 175.510 0.137 0.000 1.053 205 N CA -0.597 52.524 53.050 0.118 0.000 0.937 205 N CB 0.168 38.742 38.487 0.146 0.000 1.163 205 N HN 0.367 nan 8.380 nan 0.000 0.509 206 c N 2.053 120.660 118.600 0.011 0.000 2.365 206 c HA 0.299 4.869 4.570 0.000 0.000 0.351 206 c C 0.875 174.795 174.090 -0.284 0.000 1.240 206 c CA -1.152 55.074 56.329 -0.172 0.000 2.062 206 c CB -0.062 42.332 42.510 -0.194 0.000 2.387 206 c HN 0.734 nan 8.230 nan 0.000 0.537 207 N N 1.562 119.923 118.700 -0.564 0.000 2.379 207 N HA 0.181 4.922 4.740 0.000 0.000 0.260 207 N C 0.707 176.135 175.510 -0.137 0.000 1.254 207 N CA -0.692 52.070 53.050 -0.481 0.000 0.958 207 N CB 0.322 38.534 38.487 -0.459 0.000 1.208 207 N HN 0.738 nan 8.380 nan 0.000 0.532 208 K N -0.714 119.664 120.400 -0.037 0.000 2.362 208 K HA -0.062 4.258 4.320 0.000 0.000 0.200 208 K C 0.143 176.745 176.600 0.003 0.000 1.046 208 K CA 1.385 57.671 56.287 -0.001 0.000 0.952 208 K CB -0.548 31.968 32.500 0.027 0.000 0.753 208 K HN 0.599 nan 8.250 nan 0.000 0.466 209 N N 0.467 119.182 118.700 0.026 0.000 2.398 209 N HA 0.078 4.818 4.740 0.000 0.000 0.188 209 N C 0.601 176.115 175.510 0.007 0.000 1.122 209 N CA 0.309 53.404 53.050 0.075 0.000 0.866 209 N CB 0.691 39.293 38.487 0.191 0.000 0.970 209 N HN 0.438 nan 8.380 nan 0.000 0.462 210 G N -0.182 108.567 108.800 -0.086 0.000 2.143 210 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 210 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 210 G C -0.031 174.614 174.900 -0.426 0.000 0.981 210 G CA -0.119 44.840 45.100 -0.235 0.000 0.665 210 G HN 0.216 nan 8.290 nan 0.000 0.528 211 F N -0.800 119.065 119.950 -0.140 0.000 2.377 211 F HA 0.739 5.266 4.527 0.000 0.000 0.335 211 F C 0.860 176.489 175.800 -0.285 0.000 1.099 211 F CA -1.088 56.831 58.000 -0.136 0.000 1.072 211 F CB 0.492 39.529 39.000 0.061 0.000 1.417 211 F HN 0.012 nan 8.300 nan 0.000 0.495 212 Y N 0.468 120.909 120.300 0.235 0.000 2.313 212 Y HA 0.230 4.780 4.550 0.000 0.000 0.332 212 Y C 0.459 176.374 175.900 0.026 0.000 1.071 212 Y CA -0.666 57.488 58.100 0.090 0.000 1.169 212 Y CB -0.028 38.504 38.460 0.120 0.000 1.192 212 Y HN 0.259 nan 8.280 nan 0.000 0.487 213 H N 1.371 120.550 119.070 0.182 0.000 3.038 213 H HA -0.053 4.503 4.556 0.000 0.000 0.338 213 H C 1.041 176.413 175.328 0.074 0.000 1.041 213 H CA 0.638 56.746 56.048 0.100 0.000 1.394 213 H CB 1.081 30.866 29.762 0.038 0.000 1.357 213 H HN 0.809 nan 8.280 nan 0.000 0.600 214 S N 2.285 118.086 115.700 0.169 0.000 2.370 214 S HA -0.134 4.336 4.470 0.000 0.000 0.226 214 S C 1.224 175.808 174.600 -0.027 0.000 1.033 214 S CA 0.919 59.150 58.200 0.051 0.000 1.011 214 S CB 0.075 63.299 63.200 0.040 0.000 0.852 214 S HN 0.477 nan 8.310 nan 0.000 0.457 215 R N 1.860 122.343 120.500 -0.029 0.000 2.298 215 R HA 0.135 4.476 4.340 0.000 0.000 0.310 215 R C -0.863 175.319 176.300 -0.197 0.000 1.068 215 R CA -0.075 55.943 56.100 -0.136 0.000 0.957 215 R CB 0.326 30.552 30.300 -0.124 0.000 1.003 215 R HN 0.167 nan 8.270 nan 0.000 0.454 216 Q N 3.699 123.209 119.800 -0.483 0.000 2.331 216 Q HA 0.346 4.686 4.340 0.000 0.000 0.267 216 Q C -1.045 174.381 176.000 -0.956 0.000 1.006 216 Q CA -0.458 54.953 55.803 -0.654 0.000 0.818 216 Q CB 2.292 30.510 28.738 -0.866 0.000 1.276 216 Q HN 0.670 nan 8.270 nan 0.000 0.450 217 c N 1.214 119.531 118.600 -0.471 0.000 2.634 217 c HA 0.406 4.976 4.570 0.000 0.000 0.313 217 c C 0.380 174.451 174.090 -0.032 0.000 1.198 217 c CA -0.863 55.277 56.329 -0.315 0.000 1.605 217 c CB 1.563 43.976 42.510 -0.163 0.000 2.196 217 c HN 0.747 nan 8.230 nan 0.000 0.486 218 E N 0.863 121.123 120.200 0.100 0.000 2.415 218 E HA 0.157 4.507 4.350 0.000 0.000 0.262 218 E C -0.166 176.421 176.600 -0.021 0.000 1.038 218 E CA 0.468 56.971 56.400 0.171 0.000 0.921 218 E CB 0.531 30.325 29.700 0.157 0.000 0.950 218 E HN 0.593 nan 8.360 nan 0.000 0.438 219 T N 1.887 116.345 114.554 -0.159 0.000 2.817 219 T HA 0.221 4.571 4.350 0.000 0.000 0.293 219 T C -0.163 174.252 174.700 -0.475 0.000 0.964 219 T CA -0.274 61.608 62.100 -0.363 0.000 1.085 219 T CB 1.011 69.554 68.868 -0.541 0.000 0.921 219 T HN 0.297 nan 8.240 nan 0.000 0.502 220 S N 2.808 118.333 115.700 -0.292 0.000 2.513 220 S HA 0.633 5.103 4.470 0.000 0.000 0.299 220 S C 0.009 174.514 174.600 -0.159 0.000 1.087 220 S CA -0.864 57.206 58.200 -0.215 0.000 1.012 220 S CB 0.858 63.990 63.200 -0.113 0.000 1.044 220 S HN 0.705 nan 8.310 nan 0.000 0.485 221 M N 2.883 122.418 119.600 -0.108 0.000 2.848 221 M HA 0.239 4.719 4.480 0.000 0.000 0.420 221 M C -0.683 175.607 176.300 -0.016 0.000 1.304 221 M CA -0.087 55.188 55.300 -0.042 0.000 0.844 221 M CB 0.552 33.153 32.600 0.003 0.000 1.451 221 M HN 0.717 nan 8.290 nan 0.000 0.511 222 D N -1.454 118.932 120.400 -0.023 0.000 2.527 222 D HA 0.256 4.896 4.640 0.000 0.000 0.224 222 D C 1.098 177.392 176.300 -0.010 0.000 1.217 222 D CA 0.425 54.420 54.000 -0.009 0.000 0.819 222 D CB 0.271 41.069 40.800 -0.003 0.000 1.061 222 D HN 0.329 nan 8.370 nan 0.000 0.515 223 G N 0.168 108.959 108.800 -0.016 0.000 2.159 223 G HA2 -0.277 3.684 3.960 0.000 0.000 0.256 223 G HA3 -0.277 3.684 3.960 0.000 0.000 0.256 223 G C -0.173 174.718 174.900 -0.015 0.000 0.977 223 G CA 0.146 45.237 45.100 -0.014 0.000 0.652 223 G HN 0.447 nan 8.290 nan 0.000 0.531 224 E N 0.008 120.197 120.200 -0.018 0.000 2.212 224 E HA 0.658 5.009 4.350 0.000 0.000 0.268 224 E C 0.456 177.043 176.600 -0.021 0.000 0.902 224 E CA -0.365 56.026 56.400 -0.015 0.000 0.779 224 E CB 1.696 31.390 29.700 -0.010 0.000 1.172 224 E HN 0.627 nan 8.360 nan 0.000 0.409 225 A N 1.987 124.797 122.820 -0.016 0.000 2.520 225 A HA 0.416 4.736 4.320 0.000 0.000 0.245 225 A C 0.573 178.150 177.584 -0.012 0.000 1.072 225 A CA 0.317 52.343 52.037 -0.018 0.000 0.761 225 A CB 0.137 19.129 19.000 -0.012 0.000 1.004 225 A HN 0.636 nan 8.150 nan 0.000 0.499 226 G N 1.009 109.799 108.800 -0.018 0.000 2.539 226 G HA2 0.473 4.433 3.960 0.000 0.000 0.258 226 G HA3 0.473 4.433 3.960 0.000 0.000 0.258 226 G C -0.024 174.900 174.900 0.040 0.000 1.202 226 G CA -0.806 44.298 45.100 0.006 0.000 0.851 226 G HN 0.763 nan 8.290 nan 0.000 0.556 227 L N -0.158 121.125 121.223 0.100 0.000 2.456 227 L HA 0.223 4.563 4.340 0.000 0.000 0.272 227 L C 0.116 177.104 176.870 0.197 0.000 1.189 227 L CA -0.283 54.652 54.840 0.159 0.000 0.846 227 L CB 0.482 42.663 42.059 0.203 0.000 1.111 227 L HN 0.356 nan 8.230 nan 0.000 0.475 228 c N 1.564 120.252 118.600 0.147 0.000 2.614 228 c HA 0.762 5.332 4.570 0.000 0.000 0.320 228 c C -0.424 173.786 174.090 0.201 0.000 1.200 228 c CA -0.810 55.520 56.329 0.001 0.000 1.700 228 c CB 1.179 43.630 42.510 -0.099 0.000 2.275 228 c HN 0.971 nan 8.230 nan 0.000 0.492 229 W N -0.402 120.861 121.300 -0.062 0.000 3.003 229 W HA 0.718 5.379 4.660 0.001 0.000 0.362 229 W C -1.600 174.868 176.519 -0.084 0.000 1.213 229 W CA -0.810 56.484 57.345 -0.084 0.000 1.157 229 W CB 0.068 29.458 29.460 -0.117 0.000 1.493 229 W HN 0.550 nan 8.180 nan 0.000 0.589 230 c N 2.704 121.361 118.600 0.096 0.000 2.382 230 c HA 0.822 5.392 4.570 0.000 0.000 0.327 230 c C 0.573 174.622 174.090 -0.068 0.000 1.250 230 c CA -0.527 55.769 56.329 -0.055 0.000 1.707 230 c CB 0.266 42.734 42.510 -0.070 0.000 2.272 230 c HN 0.616 nan 8.230 nan 0.000 0.506 231 V N 0.348 120.168 119.914 -0.157 0.000 3.074 231 V HA 0.649 4.769 4.120 0.000 0.000 0.314 231 V C -1.345 174.524 176.094 -0.376 0.000 1.117 231 V CA -0.947 61.208 62.300 -0.241 0.000 1.014 231 V CB 1.169 32.913 31.823 -0.132 0.000 1.057 231 V HN 0.704 nan 8.190 nan 0.000 0.438 232 Y N 1.971 122.042 120.300 -0.382 0.000 2.402 232 Y HA 0.373 4.923 4.550 0.000 0.000 0.333 232 Y C -1.645 173.891 175.900 -0.606 0.000 1.076 232 Y CA -1.661 55.976 58.100 -0.772 0.000 1.299 232 Y CB 0.624 38.210 38.460 -1.457 0.000 1.197 232 Y HN 0.480 nan 8.280 nan 0.000 0.517 233 P HA -0.179 nan 4.420 nan 0.000 0.219 233 P C 0.894 178.413 177.300 0.364 0.000 1.146 233 P CA 1.644 64.845 63.100 0.167 0.000 0.808 233 P CB -0.068 31.760 31.700 0.213 0.000 0.779 234 W N 0.627 122.079 121.300 0.252 0.000 2.678 234 W HA 0.050 4.710 4.660 0.001 0.000 0.256 234 W C 1.007 177.827 176.519 0.501 0.000 1.280 234 W CA 0.965 58.483 57.345 0.287 0.000 1.345 234 W CB -1.409 28.064 29.460 0.022 0.000 1.118 234 W HN 0.020 nan 8.180 nan 0.000 0.629 235 N N -0.432 118.284 118.700 0.026 0.000 2.113 235 N HA 0.131 4.872 4.740 0.000 0.000 0.223 235 N C 1.432 176.715 175.510 -0.378 0.000 1.310 235 N CA 0.407 53.474 53.050 0.029 0.000 0.896 235 N CB -0.099 38.387 38.487 -0.003 0.000 1.097 235 N HN 0.237 nan 8.380 nan 0.000 0.507 236 G N 0.741 109.116 108.800 -0.709 0.000 2.168 236 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 236 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 236 G C -0.530 174.126 174.900 -0.406 0.000 0.997 236 G CA 0.561 45.002 45.100 -1.098 0.000 0.708 236 G HN 0.492 nan 8.290 nan 0.000 0.520 237 K N 0.076 120.342 120.400 -0.223 0.000 2.172 237 K HA 0.394 4.714 4.320 0.000 0.000 0.276 237 K C 0.841 177.393 176.600 -0.080 0.000 1.013 237 K CA -0.880 55.359 56.287 -0.080 0.000 0.913 237 K CB 1.307 33.806 32.500 -0.002 0.000 1.055 237 K HN 0.278 nan 8.250 nan 0.000 0.461 238 R N 3.112 123.583 120.500 -0.048 0.000 2.537 238 R HA -0.013 4.327 4.340 0.000 0.000 0.281 238 R C -0.243 175.951 176.300 -0.177 0.000 0.988 238 R CA 0.017 56.084 56.100 -0.056 0.000 1.077 238 R CB 0.162 30.394 30.300 -0.113 0.000 0.932 238 R HN 0.534 nan 8.270 nan 0.000 0.409 239 I N 7.950 128.324 120.570 -0.326 0.000 2.517 239 I HA 0.081 4.252 4.170 0.000 0.000 0.285 239 I C -1.769 174.261 176.117 -0.144 0.000 1.106 239 I CA -1.911 59.135 61.300 -0.424 0.000 1.402 239 I CB 0.871 38.538 38.000 -0.554 0.000 1.399 239 I HN 0.464 nan 8.210 nan 0.000 0.535 240 P HA 0.030 nan 4.420 nan 0.000 0.265 240 P C 0.841 178.130 177.300 -0.019 0.000 1.193 240 P CA 0.585 63.676 63.100 -0.014 0.000 0.765 240 P CB 0.633 32.352 31.700 0.032 0.000 0.823 241 G N 1.730 110.516 108.800 -0.024 0.000 2.179 241 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 241 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 241 G C 0.522 175.409 174.900 -0.021 0.000 0.977 241 G CA 0.253 45.342 45.100 -0.018 0.000 0.641 241 G HN 0.812 nan 8.290 nan 0.000 0.533 242 S N 2.258 117.938 115.700 -0.033 0.000 2.552 242 S HA 0.457 4.927 4.470 0.000 0.000 0.289 242 S C -1.042 173.559 174.600 0.002 0.000 1.304 242 S CA 0.014 58.203 58.200 -0.018 0.000 1.063 242 S CB 0.691 63.884 63.200 -0.012 0.000 0.848 242 S HN 0.415 nan 8.310 nan 0.000 0.499 243 P HA 0.247 nan 4.420 nan 0.000 0.272 243 P C -0.961 176.374 177.300 0.059 0.000 1.223 243 P CA -0.191 62.922 63.100 0.022 0.000 0.784 243 P CB 0.383 32.093 31.700 0.017 0.000 0.923 244 E N 1.991 122.221 120.200 0.050 0.000 2.235 244 E HA 0.493 4.844 4.350 0.000 0.000 0.252 244 E C -0.740 175.897 176.600 0.062 0.000 0.886 244 E CA -0.653 55.801 56.400 0.090 0.000 0.767 244 E CB 0.312 30.034 29.700 0.037 0.000 1.205 244 E HN 0.439 nan 8.360 nan 0.000 0.421 245 I N -0.086 120.528 120.570 0.073 0.000 2.969 245 I HA 0.545 4.715 4.170 0.000 0.000 0.307 245 I C -0.390 175.754 176.117 0.045 0.000 1.149 245 I CA -1.350 59.975 61.300 0.043 0.000 1.008 245 I CB 2.117 40.131 38.000 0.023 0.000 1.232 245 I HN 0.235 nan 8.210 nan 0.000 0.435 246 R N 3.008 123.525 120.500 0.028 0.000 3.710 246 R HA 0.586 4.926 4.340 0.000 0.000 0.201 246 R C -0.088 176.215 176.300 0.005 0.000 1.641 246 R CA -0.118 55.993 56.100 0.019 0.000 1.390 246 R CB -0.170 30.138 30.300 0.014 0.000 1.341 246 R HN 0.970 nan 8.270 nan 0.000 0.728 247 G N 0.388 109.188 108.800 -0.000 0.000 2.316 247 G HA2 -0.095 3.866 3.960 0.000 0.000 0.296 247 G HA3 -0.095 3.866 3.960 0.000 0.000 0.296 247 G C -1.871 173.016 174.900 -0.021 0.000 1.399 247 G CA -0.881 44.211 45.100 -0.013 0.000 0.833 247 G HN 0.229 nan 8.290 nan 0.000 0.565 248 D N 0.531 120.913 120.400 -0.030 0.000 2.358 248 D HA 0.348 4.988 4.640 0.000 0.000 0.258 248 D C -1.131 175.153 176.300 -0.027 0.000 1.223 248 D CA -1.428 52.548 54.000 -0.040 0.000 0.886 248 D CB 1.790 42.563 40.800 -0.043 0.000 1.120 248 D HN -0.000 nan 8.370 nan 0.000 0.482 249 P HA 0.032 nan 4.420 nan 0.000 0.237 249 P C -0.742 176.548 177.300 -0.016 0.000 1.178 249 P CA 0.115 63.206 63.100 -0.014 0.000 0.766 249 P CB -0.052 31.645 31.700 -0.006 0.000 0.876 250 N N -2.201 116.485 118.700 -0.023 0.000 2.681 250 N HA -0.140 4.601 4.740 0.000 0.000 0.259 250 N C -0.379 175.121 175.510 -0.016 0.000 1.066 250 N CA -0.267 52.772 53.050 -0.019 0.000 0.717 250 N CB -1.862 36.618 38.487 -0.012 0.000 0.885 250 N HN 0.209 nan 8.380 nan 0.000 0.547 251 c N 0.000 118.586 118.600 -0.024 0.000 2.653 251 c HA 0.000 4.570 4.570 0.000 0.000 0.325 251 c CA 0.000 56.314 56.329 -0.024 0.000 1.963 251 c CB 0.000 42.484 42.510 -0.043 0.000 2.134 251 c HN 0.000 nan 8.230 nan 0.000 0.568