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 3bd3_1_B DATA FIRST_RESID 160 DATA SEQUENCE LVMSQSPSSL AVSAGEKVTM ScKSSQSLFN SRTRKNYLAW YQQKPGQSPK DATA SEQUENCE LLIYWASTRE SGVPDRFTGS GSGTDFTLTI SSVQAEDLAV YYcKQSYYHM DATA SEQUENCE YTFGSGTKLE IK 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 160 L HA 0.000 nan 4.340 nan 0.000 0.249 160 L C 0.000 176.934 176.870 0.107 0.000 1.165 160 L CA 0.000 54.923 54.840 0.138 0.000 0.813 160 L CB 0.000 42.179 42.059 0.200 0.000 0.961 161 V N 3.484 123.456 119.914 0.097 0.000 2.383 161 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 161 V C 0.041 176.187 176.094 0.087 0.000 1.036 161 V CA -0.342 62.010 62.300 0.087 0.000 0.889 161 V CB 1.480 33.349 31.823 0.076 0.000 0.985 161 V HN 0.512 nan 8.190 nan 0.000 0.459 162 M N 3.821 123.472 119.600 0.085 0.000 2.205 162 M HA 0.480 4.960 4.480 -0.000 0.000 0.344 162 M C -0.232 176.123 176.300 0.092 0.000 1.085 162 M CA -0.153 55.193 55.300 0.077 0.000 1.001 162 M CB 1.307 33.938 32.600 0.051 0.000 1.626 162 M HN 0.515 nan 8.290 nan 0.000 0.442 163 S N 3.267 119.024 115.700 0.095 0.000 2.552 163 S HA 0.553 5.023 4.470 -0.000 0.000 0.314 163 S C -0.415 174.256 174.600 0.117 0.000 1.099 163 S CA -0.770 57.490 58.200 0.101 0.000 1.070 163 S CB 1.790 65.043 63.200 0.089 0.000 0.998 163 S HN 0.559 nan 8.310 nan 0.000 0.474 164 Q N 1.602 121.478 119.800 0.127 0.000 2.301 164 Q HA 0.765 5.105 4.340 -0.000 0.000 0.267 164 Q C -0.751 175.327 176.000 0.131 0.000 1.035 164 Q CA -0.723 55.173 55.803 0.155 0.000 0.856 164 Q CB 1.980 30.827 28.738 0.180 0.000 1.337 164 Q HN 0.800 nan 8.270 nan 0.000 0.450 165 S N 0.436 116.219 115.700 0.138 0.000 2.537 165 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 165 S C -2.932 171.725 174.600 0.095 0.000 1.148 165 S CA -1.248 57.012 58.200 0.100 0.000 0.868 165 S CB 2.084 65.333 63.200 0.081 0.000 1.115 165 S HN 0.357 nan 8.310 nan 0.000 0.461 166 P HA 0.432 nan 4.420 nan 0.000 0.279 166 P C 0.321 177.657 177.300 0.059 0.000 1.276 166 P CA -0.572 62.560 63.100 0.054 0.000 0.801 166 P CB 1.025 32.746 31.700 0.035 0.000 1.127 167 S N -1.048 114.682 115.700 0.050 0.000 2.406 167 S HA 0.004 4.473 4.470 -0.000 0.000 0.228 167 S C 1.095 175.719 174.600 0.040 0.000 1.020 167 S CA 0.856 59.085 58.200 0.047 0.000 0.965 167 S CB -0.217 63.009 63.200 0.043 0.000 0.798 167 S HN 0.655 nan 8.310 nan 0.000 0.488 168 S N -0.031 115.690 115.700 0.036 0.000 2.548 168 S HA 0.685 5.155 4.470 -0.000 0.000 0.276 168 S C -1.552 173.064 174.600 0.027 0.000 1.129 168 S CA -0.790 57.430 58.200 0.033 0.000 0.931 168 S CB 0.789 64.006 63.200 0.029 0.000 1.068 168 S HN 0.218 nan 8.310 nan 0.000 0.480 169 L N 3.237 124.476 121.223 0.027 0.000 2.385 169 L HA 0.852 5.191 4.340 -0.000 0.000 0.273 169 L C -0.416 176.464 176.870 0.015 0.000 0.990 169 L CA -0.729 54.118 54.840 0.013 0.000 0.821 169 L CB 1.996 44.054 42.059 -0.002 0.000 1.279 169 L HN 0.800 nan 8.230 nan 0.000 0.412 170 A N 3.958 126.783 122.820 0.007 0.000 2.375 170 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 170 A C -0.729 176.855 177.584 -0.001 0.000 1.160 170 A CA -0.507 51.535 52.037 0.008 0.000 0.747 170 A CB 1.289 20.295 19.000 0.010 0.000 1.170 170 A HN 0.510 nan 8.150 nan 0.000 0.458 171 V N -0.422 119.489 119.914 -0.004 0.000 3.167 171 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 171 V C 0.003 176.090 176.094 -0.010 0.000 1.207 171 V CA -0.761 61.531 62.300 -0.013 0.000 1.059 171 V CB 1.486 33.292 31.823 -0.027 0.000 1.079 171 V HN 0.643 nan 8.190 nan 0.000 0.446 172 S N 0.833 116.524 115.700 -0.015 0.000 2.646 172 S HA 0.783 5.253 4.470 -0.000 0.000 0.276 172 S C 0.398 174.988 174.600 -0.018 0.000 1.222 172 S CA 0.027 58.219 58.200 -0.012 0.000 1.014 172 S CB 1.402 64.594 63.200 -0.012 0.000 0.991 172 S HN 1.593 nan 8.310 nan 0.000 0.533 173 A N 0.747 123.559 122.820 -0.014 0.000 2.565 173 A HA 0.470 4.790 4.320 -0.000 0.000 0.237 173 A C 1.511 179.079 177.584 -0.027 0.000 1.053 173 A CA 0.492 52.518 52.037 -0.017 0.000 0.755 173 A CB -1.110 17.884 19.000 -0.010 0.000 0.980 173 A HN 1.786 nan 8.150 nan 0.000 0.506 174 G N 1.287 110.065 108.800 -0.038 0.000 2.241 174 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 174 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 174 G C 0.231 175.097 174.900 -0.056 0.000 0.998 174 G CA 0.521 45.594 45.100 -0.045 0.000 0.621 174 G HN 0.875 nan 8.290 nan 0.000 0.519 175 E N 0.334 120.501 120.200 -0.055 0.000 2.397 175 E HA 0.485 4.835 4.350 -0.000 0.000 0.254 175 E C 0.239 176.786 176.600 -0.088 0.000 1.231 175 E CA -0.111 56.252 56.400 -0.062 0.000 0.954 175 E CB 0.613 30.282 29.700 -0.052 0.000 1.024 175 E HN 0.325 nan 8.360 nan 0.000 0.481 176 K N 0.695 121.041 120.400 -0.090 0.000 2.324 176 K HA 0.412 4.732 4.320 -0.000 0.000 0.253 176 K C -1.124 175.406 176.600 -0.116 0.000 0.932 176 K CA -0.635 55.581 56.287 -0.118 0.000 0.799 176 K CB 1.457 33.892 32.500 -0.108 0.000 1.154 176 K HN 0.343 nan 8.250 nan 0.000 0.425 177 V N -0.602 119.222 119.914 -0.151 0.000 3.001 177 V HA 0.729 4.849 4.120 -0.000 0.000 0.314 177 V C -0.923 175.072 176.094 -0.165 0.000 1.099 177 V CA -0.513 61.702 62.300 -0.142 0.000 0.989 177 V CB 1.858 33.591 31.823 -0.149 0.000 1.040 177 V HN 0.806 nan 8.190 nan 0.000 0.434 178 T N 4.949 119.424 114.554 -0.132 0.000 2.912 178 T HA 0.760 5.110 4.350 -0.000 0.000 0.299 178 T C -0.533 174.106 174.700 -0.101 0.000 1.052 178 T CA -0.528 61.493 62.100 -0.132 0.000 0.996 178 T CB 1.464 70.280 68.868 -0.087 0.000 1.070 178 T HN 1.113 nan 8.240 nan 0.000 0.465 179 M N 0.605 120.136 119.600 -0.115 0.000 2.550 179 M HA 0.824 5.304 4.480 -0.000 0.000 0.292 179 M C -0.665 175.693 176.300 0.095 0.000 1.221 179 M CA -0.931 54.359 55.300 -0.016 0.000 0.873 179 M CB 2.381 34.967 32.600 -0.023 0.000 1.727 179 M HN 0.548 nan 8.290 nan 0.000 0.459 180 S N 0.907 116.728 115.700 0.201 0.000 2.607 180 S HA 0.841 5.311 4.470 -0.000 0.000 0.303 180 S C -0.942 173.890 174.600 0.386 0.000 1.086 180 S CA -0.731 57.645 58.200 0.293 0.000 0.995 180 S CB 2.019 65.323 63.200 0.172 0.000 1.084 180 S HN 1.054 nan 8.310 nan 0.000 0.507 181 c N 2.278 121.116 118.600 0.396 0.000 2.516 181 c HA 0.760 5.330 4.570 -0.000 0.000 0.338 181 c C -0.876 173.371 174.090 0.262 0.000 1.132 181 c CA -0.449 56.038 56.329 0.263 0.000 1.310 181 c CB 0.419 42.968 42.510 0.065 0.000 1.898 181 c HN 1.138 nan 8.230 nan 0.000 0.452 182 K N 3.928 124.438 120.400 0.184 0.000 2.259 182 K HA 0.776 5.096 4.320 -0.000 0.000 0.252 182 K C -0.354 176.337 176.600 0.151 0.000 0.936 182 K CA -0.058 56.331 56.287 0.170 0.000 0.810 182 K CB 1.748 34.315 32.500 0.113 0.000 1.143 182 K HN 0.878 nan 8.250 nan 0.000 0.427 183 S N 1.042 116.843 115.700 0.169 0.000 2.537 183 S HA 0.159 4.629 4.470 -0.000 0.000 0.301 183 S C 0.781 175.450 174.600 0.114 0.000 1.092 183 S CA -0.529 57.756 58.200 0.141 0.000 1.048 183 S CB 1.615 64.918 63.200 0.172 0.000 1.053 183 S HN 0.688 nan 8.310 nan 0.000 0.501 184 S N 0.642 116.405 115.700 0.105 0.000 2.474 184 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 184 S C 0.522 175.182 174.600 0.100 0.000 0.997 184 S CA 0.358 58.614 58.200 0.093 0.000 0.949 184 S CB -0.482 62.771 63.200 0.088 0.000 0.766 184 S HN 0.887 nan 8.310 nan 0.000 0.517 185 Q N 0.322 120.195 119.800 0.122 0.000 2.462 185 Q HA 0.474 4.814 4.340 -0.000 0.000 0.285 185 Q C -1.128 174.928 176.000 0.094 0.000 1.035 185 Q CA -0.597 55.283 55.803 0.128 0.000 0.799 185 Q CB 2.014 30.875 28.738 0.205 0.000 1.452 185 Q HN 0.195 nan 8.270 nan 0.000 0.404 186 S N 1.663 117.389 115.700 0.044 0.000 2.552 186 S HA 0.121 4.591 4.470 -0.000 0.000 0.289 186 S C 0.592 175.056 174.600 -0.228 0.000 1.304 186 S CA 0.013 58.198 58.200 -0.024 0.000 1.063 186 S CB 0.092 63.279 63.200 -0.022 0.000 0.848 186 S HN 0.561 nan 8.310 nan 0.000 0.499 187 L N 4.455 125.597 121.223 -0.135 0.000 2.667 187 L HA 0.367 4.707 4.340 -0.000 0.000 0.232 187 L C 0.149 176.824 176.870 -0.326 0.000 1.138 187 L CA -0.287 54.354 54.840 -0.333 0.000 0.921 187 L CB -0.121 41.939 42.059 0.001 0.000 1.180 187 L HN 0.581 nan 8.230 nan 0.000 0.487 188 F N 1.959 121.690 119.950 -0.365 0.000 2.438 188 F HA 0.269 4.796 4.527 -0.000 0.000 0.356 188 F C 0.540 176.237 175.800 -0.172 0.000 1.099 188 F CA -0.569 57.315 58.000 -0.193 0.000 1.185 188 F CB 0.502 39.437 39.000 -0.108 0.000 1.115 188 F HN -0.074 nan 8.300 nan 0.000 0.526 189 N N 3.504 121.817 118.700 -0.645 0.000 2.437 189 N HA 0.039 4.779 4.740 -0.000 0.000 0.259 189 N C 0.648 175.728 175.510 -0.716 0.000 0.983 189 N CA 0.253 53.129 53.050 -0.289 0.000 0.937 189 N CB 1.506 40.084 38.487 0.152 0.000 1.122 189 N HN 0.757 nan 8.380 nan 0.000 0.499 190 S N 3.319 118.810 115.700 -0.348 0.000 2.469 190 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 190 S C 1.649 176.171 174.600 -0.130 0.000 0.998 190 S CA 0.588 58.682 58.200 -0.176 0.000 0.957 190 S CB 0.168 63.393 63.200 0.042 0.000 0.764 190 S HN 0.670 nan 8.310 nan 0.000 0.514 191 R N 1.340 121.762 120.500 -0.131 0.000 2.087 191 R HA -0.003 4.337 4.340 -0.000 0.000 0.216 191 R C 2.252 178.484 176.300 -0.114 0.000 1.114 191 R CA 1.579 57.629 56.100 -0.085 0.000 1.002 191 R CB -0.492 29.776 30.300 -0.053 0.000 0.903 191 R HN 0.613 nan 8.270 nan 0.000 0.445 192 T N -1.510 112.951 114.554 -0.156 0.000 3.081 192 T HA 0.137 4.487 4.350 -0.000 0.000 0.255 192 T C 0.374 174.907 174.700 -0.279 0.000 1.113 192 T CA -0.207 61.782 62.100 -0.184 0.000 1.082 192 T CB 0.221 69.007 68.868 -0.137 0.000 0.939 192 T HN 0.200 nan 8.240 nan 0.000 0.506 193 R N 0.604 120.878 120.500 -0.377 0.000 3.651 193 R HA -0.096 4.244 4.340 -0.000 0.000 0.292 193 R C -0.757 175.357 176.300 -0.309 0.000 1.161 193 R CA 0.697 56.600 56.100 -0.328 0.000 0.787 193 R CB -2.657 27.605 30.300 -0.063 0.000 1.249 193 R HN 0.587 nan 8.270 nan 0.000 0.476 194 K N 0.569 120.628 120.400 -0.567 0.000 2.385 194 K HA 0.425 4.745 4.320 -0.000 0.000 0.248 194 K C -0.142 176.165 176.600 -0.487 0.000 0.955 194 K CA -0.926 55.028 56.287 -0.555 0.000 0.816 194 K CB 1.663 33.525 32.500 -1.064 0.000 1.250 194 K HN -0.062 nan 8.250 nan 0.000 0.434 195 N N 1.944 120.514 118.700 -0.218 0.000 2.437 195 N HA 0.166 4.905 4.740 -0.000 0.000 0.259 195 N C -1.095 174.280 175.510 -0.226 0.000 0.983 195 N CA -0.277 52.761 53.050 -0.019 0.000 0.937 195 N CB 0.758 39.443 38.487 0.329 0.000 1.122 195 N HN 0.442 nan 8.380 nan 0.000 0.499 196 Y N 2.429 122.737 120.300 0.013 0.000 2.667 196 Y HA 0.217 4.767 4.550 -0.000 0.000 0.340 196 Y C 0.246 176.045 175.900 -0.168 0.000 1.303 196 Y CA -0.157 57.952 58.100 0.014 0.000 1.769 196 Y CB 0.194 38.675 38.460 0.035 0.000 1.804 196 Y HN 0.259 nan 8.280 nan 0.000 0.451 197 L N 1.870 122.972 121.223 -0.200 0.000 2.410 197 L HA 0.881 5.221 4.340 -0.000 0.000 0.270 197 L C -1.031 175.656 176.870 -0.305 0.000 0.983 197 L CA -0.519 54.042 54.840 -0.465 0.000 0.822 197 L CB 1.573 42.950 42.059 -1.137 0.000 1.285 197 L HN 0.347 nan 8.230 nan 0.000 0.409 198 A N 4.112 126.744 122.820 -0.314 0.000 2.423 198 A HA 0.828 5.148 4.320 -0.000 0.000 0.304 198 A C -2.181 175.254 177.584 -0.248 0.000 1.104 198 A CA -0.520 51.416 52.037 -0.167 0.000 0.757 198 A CB 1.227 20.191 19.000 -0.060 0.000 1.313 198 A HN 0.733 nan 8.150 nan 0.000 0.423 199 W N -0.105 121.205 121.300 0.016 0.000 2.656 199 W HA 0.662 5.322 4.660 -0.000 0.000 0.327 199 W C -1.272 175.280 176.519 0.056 0.000 1.041 199 W CA 0.040 57.468 57.345 0.138 0.000 1.229 199 W CB 1.581 31.114 29.460 0.123 0.000 1.397 199 W HN 0.601 nan 8.180 nan 0.000 0.479 200 Y N 1.308 121.864 120.300 0.426 0.000 2.485 200 Y HA 0.384 4.934 4.550 -0.000 0.000 0.345 200 Y C -0.096 175.957 175.900 0.256 0.000 0.998 200 Y CA -1.347 56.931 58.100 0.296 0.000 1.059 200 Y CB 2.259 40.891 38.460 0.287 0.000 1.234 200 Y HN 0.296 nan 8.280 nan 0.000 0.461 201 Q N 2.782 122.707 119.800 0.207 0.000 2.333 201 Q HA 0.356 4.696 4.340 -0.000 0.000 0.268 201 Q C -1.536 174.436 176.000 -0.048 0.000 1.007 201 Q CA -0.853 54.865 55.803 -0.142 0.000 0.810 201 Q CB 1.626 30.248 28.738 -0.192 0.000 1.264 201 Q HN 0.797 nan 8.270 nan 0.000 0.452 202 Q N 4.168 123.916 119.800 -0.087 0.000 2.363 202 Q HA 0.334 4.674 4.340 -0.000 0.000 0.265 202 Q C -1.268 174.705 176.000 -0.046 0.000 1.032 202 Q CA -0.486 55.324 55.803 0.012 0.000 0.746 202 Q CB 1.164 29.989 28.738 0.144 0.000 1.237 202 Q HN 0.481 nan 8.270 nan 0.000 0.475 203 K N 3.620 123.999 120.400 -0.036 0.000 2.126 203 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 203 K C -2.417 174.184 176.600 0.002 0.000 1.007 203 K CA -1.850 54.425 56.287 -0.020 0.000 0.928 203 K CB 0.491 32.988 32.500 -0.005 0.000 1.013 203 K HN 0.433 nan 8.250 nan 0.000 0.473 204 P HA -0.072 nan 4.420 nan 0.000 0.261 204 P C 0.351 177.657 177.300 0.010 0.000 1.183 204 P CA 1.001 64.109 63.100 0.013 0.000 0.761 204 P CB 0.296 32.005 31.700 0.016 0.000 0.785 205 G N 1.872 110.677 108.800 0.008 0.000 2.155 205 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 205 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 205 G C 0.060 174.962 174.900 0.002 0.000 0.983 205 G CA -0.108 44.995 45.100 0.004 0.000 0.676 205 G HN 0.570 nan 8.290 nan 0.000 0.528 206 Q N -0.258 119.544 119.800 0.003 0.000 2.378 206 Q HA 0.657 4.997 4.340 -0.000 0.000 0.276 206 Q C 0.407 176.408 176.000 0.001 0.000 1.083 206 Q CA -0.219 55.586 55.803 0.003 0.000 0.856 206 Q CB 1.739 30.480 28.738 0.006 0.000 1.383 206 Q HN 0.534 nan 8.270 nan 0.000 0.458 207 S N 0.066 115.768 115.700 0.003 0.000 2.617 207 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 207 S C -2.478 172.138 174.600 0.027 0.000 1.292 207 S CA -1.279 56.921 58.200 0.001 0.000 1.010 207 S CB 0.481 63.682 63.200 0.003 0.000 0.944 207 S HN 0.262 nan 8.310 nan 0.000 0.536 208 P HA 0.187 nan 4.420 nan 0.000 0.267 208 P C -0.677 176.749 177.300 0.210 0.000 1.205 208 P CA -0.140 63.036 63.100 0.127 0.000 0.765 208 P CB 0.364 32.104 31.700 0.067 0.000 0.828 209 K N 4.270 124.782 120.400 0.187 0.000 2.265 209 K HA 0.277 4.597 4.320 -0.000 0.000 0.267 209 K C -0.839 175.784 176.600 0.039 0.000 0.994 209 K CA -0.999 55.349 56.287 0.101 0.000 0.860 209 K CB 0.783 33.291 32.500 0.014 0.000 1.099 209 K HN 0.325 nan 8.250 nan 0.000 0.448 210 L N 6.094 127.249 121.223 -0.114 0.000 2.477 210 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 210 L C 0.532 177.253 176.870 -0.249 0.000 1.157 210 L CA 0.621 55.161 54.840 -0.500 0.000 0.889 210 L CB 0.272 42.047 42.059 -0.473 0.000 1.158 210 L HN 0.805 nan 8.230 nan 0.000 0.473 211 L N 5.293 126.391 121.223 -0.208 0.000 2.349 211 L HA 0.330 4.670 4.340 -0.000 0.000 0.200 211 L C 0.243 177.079 176.870 -0.057 0.000 1.064 211 L CA 0.316 55.079 54.840 -0.129 0.000 0.821 211 L CB 0.124 42.109 42.059 -0.124 0.000 1.027 211 L HN 0.502 nan 8.230 nan 0.000 0.476 212 I N -1.250 119.323 120.570 0.005 0.000 2.802 212 I HA 0.277 4.447 4.170 -0.000 0.000 0.298 212 I C -1.350 174.793 176.117 0.044 0.000 1.176 212 I CA -0.879 60.432 61.300 0.019 0.000 1.025 212 I CB 2.472 40.545 38.000 0.123 0.000 1.243 212 I HN -0.075 nan 8.210 nan 0.000 0.424 213 Y N 1.494 121.723 120.300 -0.118 0.000 2.638 213 Y HA 0.599 5.149 4.550 -0.000 0.000 0.339 213 Y C -0.975 174.898 175.900 -0.045 0.000 1.084 213 Y CA -1.824 56.160 58.100 -0.194 0.000 1.068 213 Y CB 0.573 38.773 38.460 -0.432 0.000 1.294 213 Y HN 0.585 nan 8.280 nan 0.000 0.480 214 W N 1.087 122.383 121.300 -0.006 0.000 5.538 214 W HA -0.219 4.441 4.660 -0.000 0.000 0.377 214 W C 1.151 177.599 176.519 -0.118 0.000 1.406 214 W CA 2.388 59.648 57.345 -0.142 0.000 0.940 214 W CB -2.043 27.338 29.460 -0.131 0.000 2.536 214 W HN 1.639 nan 8.180 nan 0.000 1.504 215 A N -2.347 120.536 122.820 0.105 0.000 2.617 215 A HA -0.411 3.909 4.320 -0.000 0.000 0.236 215 A C 1.712 179.417 177.584 0.201 0.000 0.514 215 A CA 3.994 56.126 52.037 0.158 0.000 1.126 215 A CB -1.961 17.210 19.000 0.285 0.000 1.393 215 A HN 1.537 nan 8.150 nan 0.000 0.693 216 S N -2.676 113.085 115.700 0.101 0.000 2.787 216 S HA 0.417 4.887 4.470 -0.000 0.000 0.255 216 S C 0.274 174.838 174.600 -0.059 0.000 1.051 216 S CA 0.928 59.160 58.200 0.052 0.000 1.124 216 S CB 0.157 63.397 63.200 0.067 0.000 1.104 216 S HN 0.900 nan 8.310 nan 0.000 0.623 217 T N 3.585 118.010 114.554 -0.216 0.000 2.749 217 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 217 T C -0.093 174.326 174.700 -0.469 0.000 0.936 217 T CA -0.316 61.546 62.100 -0.398 0.000 1.060 217 T CB 0.764 69.214 68.868 -0.697 0.000 0.904 217 T HN 0.263 nan 8.240 nan 0.000 0.500 218 R N 2.531 122.898 120.500 -0.221 0.000 2.441 218 R HA 0.202 4.542 4.340 -0.000 0.000 0.284 218 R C 0.603 176.870 176.300 -0.054 0.000 1.070 218 R CA -0.663 55.368 56.100 -0.114 0.000 1.047 218 R CB 0.680 30.958 30.300 -0.036 0.000 1.016 218 R HN 0.585 nan 8.270 nan 0.000 0.477 219 E N 1.063 121.275 120.200 0.019 0.000 2.408 219 E HA -0.010 4.340 4.350 -0.000 0.000 0.259 219 E C -0.094 176.521 176.600 0.024 0.000 1.110 219 E CA 0.084 56.531 56.400 0.078 0.000 0.929 219 E CB 0.867 30.579 29.700 0.020 0.000 0.971 219 E HN 0.628 nan 8.360 nan 0.000 0.438 220 S N -0.110 115.604 115.700 0.023 0.000 2.560 220 S HA 0.305 4.775 4.470 -0.000 0.000 0.284 220 S C 1.179 175.780 174.600 0.002 0.000 1.327 220 S CA 0.028 58.235 58.200 0.012 0.000 1.055 220 S CB 0.966 64.171 63.200 0.010 0.000 0.868 220 S HN 0.781 nan 8.310 nan 0.000 0.506 221 G N 1.094 109.899 108.800 0.007 0.000 2.284 221 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.247 221 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.247 221 G C 0.129 175.035 174.900 0.010 0.000 1.012 221 G CA -0.046 45.058 45.100 0.008 0.000 0.618 221 G HN 1.277 nan 8.290 nan 0.000 0.521 222 V N 4.448 124.360 119.914 -0.004 0.000 2.529 222 V HA 0.350 4.470 4.120 -0.000 0.000 0.292 222 V C -0.804 175.334 176.094 0.072 0.000 1.028 222 V CA -0.677 61.614 62.300 -0.014 0.000 1.074 222 V CB 0.853 32.630 31.823 -0.076 0.000 0.958 222 V HN 0.367 nan 8.190 nan 0.000 0.481 223 P HA 0.073 nan 4.420 nan 0.000 0.269 223 P C 0.028 177.457 177.300 0.215 0.000 1.209 223 P CA -0.200 63.016 63.100 0.193 0.000 0.776 223 P CB 0.622 32.465 31.700 0.237 0.000 0.876 224 D N 2.170 122.632 120.400 0.104 0.000 2.358 224 D HA -0.093 4.547 4.640 -0.000 0.000 0.241 224 D C 1.159 177.470 176.300 0.019 0.000 1.094 224 D CA 0.454 54.493 54.000 0.065 0.000 0.907 224 D CB -0.353 40.464 40.800 0.027 0.000 0.893 224 D HN 0.333 nan 8.370 nan 0.000 0.528 225 R N -0.743 119.751 120.500 -0.011 0.000 2.236 225 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 225 R C 0.020 176.129 176.300 -0.319 0.000 1.036 225 R CA 0.278 56.263 56.100 -0.191 0.000 1.001 225 R CB -0.040 30.076 30.300 -0.306 0.000 0.896 225 R HN 0.163 nan 8.270 nan 0.000 0.464 226 F N 0.572 120.478 119.950 -0.072 0.000 2.411 226 F HA 0.213 4.740 4.527 -0.000 0.000 0.355 226 F C 0.230 175.963 175.800 -0.111 0.000 1.117 226 F CA -0.110 57.825 58.000 -0.108 0.000 1.139 226 F CB 1.705 40.661 39.000 -0.075 0.000 1.120 226 F HN -0.286 nan 8.300 nan 0.000 0.493 227 T N 2.424 116.968 114.554 -0.016 0.000 2.841 227 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 227 T C 0.069 174.719 174.700 -0.083 0.000 0.991 227 T CA -0.889 61.188 62.100 -0.038 0.000 0.966 227 T CB 1.508 70.342 68.868 -0.057 0.000 0.962 227 T HN 0.771 nan 8.240 nan 0.000 0.438 228 G N 1.698 110.482 108.800 -0.026 0.000 2.356 228 G HA2 0.648 4.608 3.960 -0.000 0.000 0.322 228 G HA3 0.648 4.608 3.960 -0.000 0.000 0.322 228 G C -0.380 174.588 174.900 0.112 0.000 1.125 228 G CA -0.544 44.574 45.100 0.029 0.000 0.885 228 G HN 0.879 nan 8.290 nan 0.000 0.467 229 S N 0.172 115.982 115.700 0.185 0.000 2.705 229 S HA 0.955 5.425 4.470 -0.000 0.000 0.280 229 S C 0.010 174.758 174.600 0.247 0.000 1.174 229 S CA 0.025 58.324 58.200 0.164 0.000 0.823 229 S CB 1.621 64.859 63.200 0.063 0.000 1.162 229 S HN 2.565 nan 8.310 nan 0.000 0.487 230 G N -0.235 108.626 108.800 0.101 0.000 2.541 230 G HA2 0.407 4.367 3.960 -0.000 0.000 0.686 230 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 230 G C -0.508 174.266 174.900 -0.210 0.000 1.286 230 G CA -0.090 44.951 45.100 -0.097 0.000 0.894 230 G HN 1.927 nan 8.290 nan 0.000 0.575 231 S N -1.324 113.988 115.700 -0.646 0.000 2.567 231 S HA 0.813 5.283 4.470 -0.000 0.000 0.270 231 S C 1.109 175.365 174.600 -0.575 0.000 1.152 231 S CA 1.317 59.255 58.200 -0.437 0.000 0.835 231 S CB 0.946 64.013 63.200 -0.222 0.000 1.115 231 S HN 3.021 nan 8.310 nan 0.000 0.459 232 G N 2.194 110.884 108.800 -0.182 0.000 3.274 232 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.313 232 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.313 232 G C 0.906 175.797 174.900 -0.015 0.000 1.295 232 G CA 1.643 46.687 45.100 -0.094 0.000 1.004 232 G HN 2.010 nan 8.290 nan 0.000 0.614 233 T N -2.668 111.795 114.554 -0.152 0.000 3.004 233 T HA 0.445 4.795 4.350 -0.000 0.000 0.266 233 T C -0.063 174.597 174.700 -0.065 0.000 0.986 233 T CA 0.955 63.061 62.100 0.009 0.000 0.902 233 T CB 0.845 69.722 68.868 0.015 0.000 1.118 233 T HN 0.453 nan 8.240 nan 0.000 0.522 234 D N 0.905 121.052 120.400 -0.422 0.000 2.492 234 D HA 0.576 5.216 4.640 -0.000 0.000 0.248 234 D C -1.371 174.575 176.300 -0.589 0.000 1.101 234 D CA -0.260 53.563 54.000 -0.294 0.000 0.840 234 D CB 1.671 42.366 40.800 -0.174 0.000 1.209 234 D HN 0.209 nan 8.370 nan 0.000 0.524 235 F N 0.209 120.233 119.950 0.122 0.000 2.603 235 F HA 0.519 5.046 4.527 -0.000 0.000 0.317 235 F C 0.657 176.653 175.800 0.327 0.000 1.066 235 F CA -0.720 57.407 58.000 0.212 0.000 0.941 235 F CB 2.276 41.414 39.000 0.229 0.000 1.291 235 F HN 0.052 nan 8.300 nan 0.000 0.472 236 T N -0.064 114.795 114.554 0.508 0.000 2.900 236 T HA 0.748 5.098 4.350 -0.000 0.000 0.303 236 T C -1.889 172.802 174.700 -0.015 0.000 1.142 236 T CA -0.767 61.501 62.100 0.280 0.000 1.007 236 T CB 1.903 70.824 68.868 0.089 0.000 1.156 236 T HN 0.622 nan 8.240 nan 0.000 0.490 237 L N 1.473 122.400 121.223 -0.492 0.000 2.362 237 L HA 0.796 5.135 4.340 -0.000 0.000 0.275 237 L C -0.701 175.891 176.870 -0.464 0.000 0.998 237 L CA 0.036 54.363 54.840 -0.856 0.000 0.820 237 L CB 2.099 43.126 42.059 -1.720 0.000 1.270 237 L HN 0.996 nan 8.230 nan 0.000 0.415 238 T N 6.187 120.542 114.554 -0.331 0.000 2.863 238 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 238 T C -0.547 173.972 174.700 -0.302 0.000 1.009 238 T CA -0.184 61.760 62.100 -0.261 0.000 0.989 238 T CB 1.200 69.962 68.868 -0.176 0.000 1.004 238 T HN 0.454 nan 8.240 nan 0.000 0.455 239 I N 2.884 123.247 120.570 -0.344 0.000 2.468 239 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 239 I C 0.372 176.276 176.117 -0.355 0.000 1.038 239 I CA -0.809 60.199 61.300 -0.486 0.000 1.083 239 I CB 1.808 39.447 38.000 -0.602 0.000 1.223 239 I HN 0.634 nan 8.210 nan 0.000 0.443 240 S N 2.732 118.238 115.700 -0.324 0.000 2.646 240 S HA 0.430 4.900 4.470 -0.000 0.000 0.276 240 S C 0.497 174.969 174.600 -0.213 0.000 1.222 240 S CA -0.568 57.502 58.200 -0.218 0.000 1.014 240 S CB 1.530 64.632 63.200 -0.164 0.000 0.991 240 S HN 0.644 nan 8.310 nan 0.000 0.533 241 S N -0.048 115.564 115.700 -0.146 0.000 3.447 241 S HA -0.111 4.359 4.470 -0.000 0.000 0.371 241 S C 0.251 174.775 174.600 -0.127 0.000 0.951 241 S CA 0.349 58.481 58.200 -0.115 0.000 1.269 241 S CB -1.966 61.178 63.200 -0.093 0.000 0.919 241 S HN 0.805 nan 8.310 nan 0.000 0.516 242 V N 1.935 121.768 119.914 -0.135 0.000 2.694 242 V HA -0.014 4.106 4.120 -0.000 0.000 0.306 242 V C 0.930 176.990 176.094 -0.057 0.000 1.054 242 V CA 0.712 62.941 62.300 -0.118 0.000 1.161 242 V CB 0.612 32.374 31.823 -0.102 0.000 0.916 242 V HN 0.581 nan 8.190 nan 0.000 0.490 243 Q N 2.656 122.441 119.800 -0.025 0.000 2.359 243 Q HA 0.595 4.935 4.340 -0.000 0.000 0.275 243 Q C 1.191 177.211 176.000 0.033 0.000 1.082 243 Q CA -0.319 55.487 55.803 0.006 0.000 0.849 243 Q CB 1.865 30.613 28.738 0.018 0.000 1.377 243 Q HN 0.732 nan 8.270 nan 0.000 0.452 244 A N 1.216 124.055 122.820 0.032 0.000 1.948 244 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 244 A C 1.696 179.316 177.584 0.059 0.000 1.177 244 A CA 2.072 54.132 52.037 0.039 0.000 0.636 244 A CB -0.511 18.507 19.000 0.030 0.000 0.815 244 A HN 0.837 nan 8.150 nan 0.000 0.449 245 E N -0.067 120.174 120.200 0.067 0.000 2.472 245 E HA -0.172 4.177 4.350 -0.000 0.000 0.200 245 E C 0.040 176.716 176.600 0.127 0.000 1.046 245 E CA 1.134 57.584 56.400 0.083 0.000 0.871 245 E CB -0.423 29.325 29.700 0.079 0.000 0.806 245 E HN 0.545 nan 8.360 nan 0.000 0.533 246 D N 1.241 121.736 120.400 0.158 0.000 2.349 246 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 246 D C 0.679 177.135 176.300 0.260 0.000 1.029 246 D CA -0.041 54.120 54.000 0.267 0.000 0.879 246 D CB -0.171 40.781 40.800 0.253 0.000 0.906 246 D HN 0.189 nan 8.370 nan 0.000 0.528 247 L N 1.104 122.419 121.223 0.154 0.000 2.660 247 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 247 L C -0.134 176.792 176.870 0.093 0.000 1.194 247 L CA 0.179 55.093 54.840 0.123 0.000 0.945 247 L CB -0.395 41.709 42.059 0.074 0.000 1.212 247 L HN 0.045 nan 8.230 nan 0.000 0.490 248 A N 3.686 126.561 122.820 0.091 0.000 2.456 248 A HA 0.648 4.968 4.320 -0.000 0.000 0.294 248 A C -1.582 175.943 177.584 -0.097 0.000 1.057 248 A CA -0.388 51.603 52.037 -0.077 0.000 0.623 248 A CB 0.507 19.321 19.000 -0.310 0.000 1.338 248 A HN 0.461 nan 8.150 nan 0.000 0.464 249 V N 0.771 120.562 119.914 -0.205 0.000 2.435 249 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 249 V C -1.365 174.494 176.094 -0.392 0.000 1.030 249 V CA -0.252 61.921 62.300 -0.212 0.000 0.881 249 V CB 1.054 32.744 31.823 -0.222 0.000 0.983 249 V HN 0.669 nan 8.190 nan 0.000 0.445 250 Y N 4.254 124.475 120.300 -0.132 0.000 2.331 250 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 250 Y C -0.423 175.503 175.900 0.043 0.000 0.992 250 Y CA -0.620 57.531 58.100 0.085 0.000 1.121 250 Y CB 1.267 39.838 38.460 0.186 0.000 1.184 250 Y HN 0.531 nan 8.280 nan 0.000 0.469 251 Y N 1.699 122.280 120.300 0.468 0.000 2.429 251 Y HA 0.569 5.119 4.550 -0.000 0.000 0.342 251 Y C 0.182 176.266 175.900 0.306 0.000 1.004 251 Y CA -1.429 56.893 58.100 0.370 0.000 1.075 251 Y CB 1.327 39.964 38.460 0.295 0.000 1.214 251 Y HN 0.711 nan 8.280 nan 0.000 0.455 252 c N 1.306 119.986 118.600 0.133 0.000 2.358 252 c HA 0.887 5.457 4.570 -0.000 0.000 0.354 252 c C -0.583 173.398 174.090 -0.182 0.000 1.183 252 c CA -1.144 54.947 56.329 -0.397 0.000 2.150 252 c CB 1.054 42.969 42.510 -0.990 0.000 2.361 252 c HN 0.960 nan 8.230 nan 0.000 0.535 253 K N 1.671 121.869 120.400 -0.336 0.000 2.535 253 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 253 K C -1.159 175.195 176.600 -0.410 0.000 0.942 253 K CA -0.097 55.890 56.287 -0.500 0.000 0.798 253 K CB 1.670 33.722 32.500 -0.746 0.000 1.267 253 K HN 0.953 nan 8.250 nan 0.000 0.434 254 Q N 1.318 120.911 119.800 -0.344 0.000 2.230 254 Q HA 0.363 4.703 4.340 -0.000 0.000 0.253 254 Q C -0.386 175.434 176.000 -0.299 0.000 0.919 254 Q CA -0.399 55.263 55.803 -0.234 0.000 0.908 254 Q CB 1.827 30.512 28.738 -0.088 0.000 1.245 254 Q HN 0.497 nan 8.270 nan 0.000 0.437 255 S N 1.006 116.516 115.700 -0.317 0.000 2.941 255 S HA 0.105 4.575 4.470 -0.000 0.000 0.251 255 S C 0.163 174.560 174.600 -0.337 0.000 1.029 255 S CA -0.494 57.263 58.200 -0.738 0.000 1.062 255 S CB -0.359 62.242 63.200 -1.000 0.000 0.977 255 S HN 0.662 nan 8.310 nan 0.000 0.552 256 Y N 2.171 122.328 120.300 -0.238 0.000 2.153 256 Y HA 0.301 4.851 4.550 -0.000 0.000 0.289 256 Y C -0.251 175.420 175.900 -0.382 0.000 1.127 256 Y CA 0.682 58.563 58.100 -0.365 0.000 1.131 256 Y CB 0.043 38.353 38.460 -0.250 0.000 0.995 256 Y HN 0.352 nan 8.280 nan 0.000 0.505 257 Y N 0.908 121.157 120.300 -0.084 0.000 2.387 257 Y HA 0.283 4.832 4.550 -0.000 0.000 0.336 257 Y C 0.271 176.185 175.900 0.023 0.000 1.067 257 Y CA -1.670 56.355 58.100 -0.125 0.000 1.114 257 Y CB 0.276 38.743 38.460 0.011 0.000 1.208 257 Y HN 0.004 nan 8.280 nan 0.000 0.458 258 H N 3.199 122.377 119.070 0.180 0.000 2.998 258 H HA -0.019 4.537 4.556 -0.000 0.000 0.353 258 H C 0.395 175.727 175.328 0.006 0.000 1.099 258 H CA 1.176 57.239 56.048 0.025 0.000 1.393 258 H CB 0.409 30.137 29.762 -0.056 0.000 1.343 258 H HN 0.764 nan 8.280 nan 0.000 0.609 259 M N 2.860 122.461 119.600 0.002 0.000 3.277 259 M HA -0.196 4.284 4.480 -0.000 0.000 0.178 259 M C -1.676 174.702 176.300 0.130 0.000 1.277 259 M CA 0.178 55.478 55.300 -0.001 0.000 0.842 259 M CB -1.501 31.123 32.600 0.040 0.000 1.365 259 M HN 0.388 nan 8.290 nan 0.000 0.662 260 Y N 0.593 120.916 120.300 0.038 0.000 2.683 260 Y HA 0.526 5.076 4.550 -0.000 0.000 0.340 260 Y C 1.461 177.339 175.900 -0.037 0.000 1.245 260 Y CA 0.236 58.311 58.100 -0.041 0.000 1.485 260 Y CB 0.059 38.451 38.460 -0.113 0.000 1.328 260 Y HN 0.608 nan 8.280 nan 0.000 0.603 261 T N -0.138 114.452 114.554 0.059 0.000 2.907 261 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 261 T C -1.012 173.630 174.700 -0.097 0.000 1.043 261 T CA -0.902 61.245 62.100 0.078 0.000 1.003 261 T CB 1.473 70.404 68.868 0.105 0.000 1.084 261 T HN 0.194 nan 8.240 nan 0.000 0.483 262 F N 0.085 120.039 119.950 0.006 0.000 2.556 262 F HA 0.727 5.254 4.527 -0.000 0.000 0.327 262 F C 1.121 176.949 175.800 0.047 0.000 1.059 262 F CA -0.677 57.319 58.000 -0.006 0.000 0.953 262 F CB 1.672 40.627 39.000 -0.074 0.000 1.227 262 F HN 1.004 nan 8.300 nan 0.000 0.478 263 G N -0.312 108.660 108.800 0.285 0.000 2.562 263 G HA2 0.358 4.318 3.960 -0.000 0.000 0.275 263 G HA3 0.358 4.318 3.960 -0.000 0.000 0.275 263 G C 0.570 175.670 174.900 0.332 0.000 1.196 263 G CA -0.145 45.093 45.100 0.231 0.000 0.908 263 G HN 0.738 nan 8.290 nan 0.000 0.524 264 S N -0.953 114.895 115.700 0.246 0.000 2.561 264 S HA 0.377 4.847 4.470 -0.000 0.000 0.225 264 S C 1.266 176.008 174.600 0.237 0.000 0.977 264 S CA 0.590 58.939 58.200 0.248 0.000 0.926 264 S CB -0.608 62.683 63.200 0.151 0.000 0.769 264 S HN 2.372 nan 8.310 nan 0.000 0.533 265 G N -0.385 108.497 108.800 0.137 0.000 2.692 265 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 265 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 265 G C -0.680 174.174 174.900 -0.078 0.000 1.243 265 G CA -0.548 44.413 45.100 -0.233 0.000 0.782 265 G HN 0.455 nan 8.290 nan 0.000 0.625 266 T N 1.706 116.233 114.554 -0.046 0.000 2.840 266 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 266 T C 0.266 175.011 174.700 0.074 0.000 0.991 266 T CA -0.553 61.581 62.100 0.058 0.000 0.964 266 T CB 1.528 70.473 68.868 0.129 0.000 0.954 266 T HN 0.715 nan 8.240 nan 0.000 0.438 267 K N 3.287 123.716 120.400 0.049 0.000 2.234 267 K HA 0.523 4.843 4.320 -0.000 0.000 0.282 267 K C -0.961 175.703 176.600 0.107 0.000 1.039 267 K CA -0.718 55.609 56.287 0.067 0.000 0.928 267 K CB 0.514 33.035 32.500 0.035 0.000 1.039 267 K HN 0.337 nan 8.250 nan 0.000 0.470 268 L N 4.775 126.098 121.223 0.166 0.000 2.333 268 L HA 0.375 4.715 4.340 -0.000 0.000 0.280 268 L C -1.184 175.755 176.870 0.114 0.000 1.004 268 L CA 0.043 54.970 54.840 0.145 0.000 0.820 268 L CB 1.397 43.590 42.059 0.224 0.000 1.247 268 L HN 0.801 nan 8.230 nan 0.000 0.416 269 E N 4.225 124.465 120.200 0.068 0.000 2.343 269 E HA 0.636 4.986 4.350 -0.000 0.000 0.270 269 E C -1.508 175.114 176.600 0.036 0.000 0.895 269 E CA -0.931 55.500 56.400 0.053 0.000 0.767 269 E CB 2.315 32.039 29.700 0.040 0.000 1.248 269 E HN 0.420 nan 8.360 nan 0.000 0.440 270 I N 2.364 122.954 120.570 0.033 0.000 2.411 270 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 270 I C -0.042 176.085 176.117 0.016 0.000 1.012 270 I CA -0.445 60.867 61.300 0.021 0.000 1.119 270 I CB 1.455 39.468 38.000 0.022 0.000 1.261 270 I HN 0.547 nan 8.210 nan 0.000 0.448 271 K N 0.000 120.406 120.400 0.010 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 271 K CA 0.000 56.292 56.287 0.009 0.000 0.838 271 K CB 0.000 32.505 32.500 0.008 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543