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_A 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 0.000 176.799 176.870 -0.119 0.000 1.165 160 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 160 L CB 0.000 42.093 42.059 0.057 0.000 0.961 161 V N 5.787 125.617 119.914 -0.140 0.000 2.444 161 V HA 0.604 4.724 4.120 0.000 0.000 0.294 161 V C -0.226 175.848 176.094 -0.035 0.000 1.022 161 V CA -0.529 61.593 62.300 -0.297 0.000 0.850 161 V CB 1.781 33.436 31.823 -0.280 0.000 0.992 161 V HN 0.671 nan 8.190 nan 0.000 0.426 162 M N 4.520 124.198 119.600 0.131 0.000 2.129 162 M HA 0.473 4.953 4.480 0.000 0.000 0.348 162 M C 0.015 176.437 176.300 0.203 0.000 1.116 162 M CA -0.017 55.412 55.300 0.215 0.000 1.022 162 M CB 1.320 34.089 32.600 0.281 0.000 1.599 162 M HN 0.757 nan 8.290 nan 0.000 0.449 163 S N 3.970 119.759 115.700 0.148 0.000 2.561 163 S HA 0.682 5.152 4.470 0.000 0.000 0.303 163 S C -0.760 173.928 174.600 0.147 0.000 1.110 163 S CA -0.907 57.377 58.200 0.140 0.000 1.034 163 S CB 2.321 65.582 63.200 0.101 0.000 1.010 163 S HN 0.692 nan 8.310 nan 0.000 0.482 164 Q N 1.417 121.309 119.800 0.152 0.000 2.257 164 Q HA 0.796 5.136 4.340 0.000 0.000 0.262 164 Q C -0.780 175.306 176.000 0.143 0.000 0.997 164 Q CA -0.787 55.116 55.803 0.167 0.000 0.873 164 Q CB 2.126 30.969 28.738 0.176 0.000 1.312 164 Q HN 0.991 nan 8.270 nan 0.000 0.450 165 S N 0.134 115.926 115.700 0.153 0.000 2.552 165 S HA 0.595 5.065 4.470 0.000 0.000 0.272 165 S C -2.987 171.681 174.600 0.113 0.000 1.150 165 S CA -1.231 57.038 58.200 0.114 0.000 0.849 165 S CB 1.884 65.141 63.200 0.093 0.000 1.113 165 S HN 0.359 nan 8.310 nan 0.000 0.458 166 P HA 0.310 nan 4.420 nan 0.000 0.276 166 P C 0.712 178.053 177.300 0.069 0.000 1.252 166 P CA -0.417 62.722 63.100 0.065 0.000 0.802 166 P CB 1.428 33.155 31.700 0.046 0.000 1.035 167 S N 0.121 115.856 115.700 0.058 0.000 2.383 167 S HA -0.025 4.445 4.470 0.000 0.000 0.227 167 S C 0.903 175.531 174.600 0.047 0.000 1.026 167 S CA 1.051 59.283 58.200 0.053 0.000 0.981 167 S CB -0.325 62.904 63.200 0.048 0.000 0.818 167 S HN 0.648 nan 8.310 nan 0.000 0.472 168 S N -0.267 115.460 115.700 0.044 0.000 2.571 168 S HA 0.656 5.126 4.470 0.000 0.000 0.284 168 S C -1.425 173.198 174.600 0.038 0.000 1.128 168 S CA -0.829 57.396 58.200 0.042 0.000 0.970 168 S CB 1.128 64.350 63.200 0.036 0.000 1.039 168 S HN 0.349 nan 8.310 nan 0.000 0.485 169 L N 3.562 124.810 121.223 0.041 0.000 2.356 169 L HA 0.816 5.156 4.340 0.000 0.000 0.277 169 L C -0.387 176.499 176.870 0.028 0.000 0.996 169 L CA -0.645 54.212 54.840 0.028 0.000 0.822 169 L CB 1.857 43.928 42.059 0.019 0.000 1.256 169 L HN 0.838 nan 8.230 nan 0.000 0.413 170 A N 4.603 127.434 122.820 0.018 0.000 2.310 170 A HA 0.761 5.081 4.320 0.000 0.000 0.304 170 A C -0.674 176.915 177.584 0.008 0.000 1.231 170 A CA -0.483 51.564 52.037 0.017 0.000 0.799 170 A CB 1.158 20.168 19.000 0.017 0.000 1.162 170 A HN 0.488 nan 8.150 nan 0.000 0.486 171 V N 0.215 120.132 119.914 0.005 0.000 3.156 171 V HA 0.931 5.051 4.120 0.000 0.000 0.311 171 V C 0.082 176.174 176.094 -0.004 0.000 1.208 171 V CA -0.443 61.854 62.300 -0.005 0.000 1.063 171 V CB 1.462 33.275 31.823 -0.017 0.000 1.098 171 V HN 1.087 nan 8.190 nan 0.000 0.452 172 S N 0.767 116.462 115.700 -0.009 0.000 2.646 172 S HA 0.832 5.302 4.470 0.000 0.000 0.276 172 S C 0.358 174.951 174.600 -0.013 0.000 1.222 172 S CA -0.121 58.075 58.200 -0.008 0.000 1.014 172 S CB 1.222 64.417 63.200 -0.009 0.000 0.991 172 S HN 2.082 nan 8.310 nan 0.000 0.533 173 A N 0.760 123.574 122.820 -0.009 0.000 2.561 173 A HA 0.496 4.816 4.320 0.000 0.000 0.234 173 A C 1.564 179.135 177.584 -0.022 0.000 1.055 173 A CA 0.235 52.264 52.037 -0.013 0.000 0.756 173 A CB -1.365 17.631 19.000 -0.006 0.000 0.986 173 A HN 2.389 nan 8.150 nan 0.000 0.505 174 G N 1.099 109.879 108.800 -0.033 0.000 2.225 174 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 174 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 174 G C 0.165 175.034 174.900 -0.051 0.000 0.988 174 G CA 0.538 45.614 45.100 -0.041 0.000 0.625 174 G HN 0.893 nan 8.290 nan 0.000 0.527 175 E N 0.592 120.762 120.200 -0.049 0.000 2.374 175 E HA 0.422 4.772 4.350 0.000 0.000 0.260 175 E C 0.335 176.888 176.600 -0.078 0.000 1.101 175 E CA -0.278 56.089 56.400 -0.055 0.000 0.907 175 E CB 0.877 30.551 29.700 -0.043 0.000 1.014 175 E HN 0.355 nan 8.360 nan 0.000 0.427 176 K N 1.218 121.570 120.400 -0.080 0.000 2.110 176 K HA 0.394 4.714 4.320 0.000 0.000 0.263 176 K C -0.877 175.663 176.600 -0.101 0.000 0.975 176 K CA -0.580 55.644 56.287 -0.105 0.000 0.895 176 K CB 1.098 33.541 32.500 -0.095 0.000 1.060 176 K HN 0.338 nan 8.250 nan 0.000 0.448 177 V N -0.694 119.142 119.914 -0.131 0.000 3.007 177 V HA 0.693 4.813 4.120 0.000 0.000 0.311 177 V C -0.949 175.059 176.094 -0.145 0.000 1.120 177 V CA -0.692 61.535 62.300 -0.120 0.000 0.980 177 V CB 1.559 33.309 31.823 -0.122 0.000 1.033 177 V HN 0.954 nan 8.190 nan 0.000 0.429 178 T N 1.701 116.187 114.554 -0.113 0.000 2.900 178 T HA 0.840 5.190 4.350 0.000 0.000 0.295 178 T C -0.579 174.071 174.700 -0.084 0.000 1.044 178 T CA -0.727 61.301 62.100 -0.120 0.000 0.995 178 T CB 1.813 70.631 68.868 -0.083 0.000 1.072 178 T HN 1.467 nan 8.240 nan 0.000 0.473 179 M N 0.274 119.816 119.600 -0.095 0.000 2.550 179 M HA 0.801 5.281 4.480 0.000 0.000 0.292 179 M C -1.264 175.111 176.300 0.125 0.000 1.221 179 M CA -0.850 54.458 55.300 0.012 0.000 0.873 179 M CB 2.442 35.056 32.600 0.023 0.000 1.727 179 M HN 0.471 nan 8.290 nan 0.000 0.459 180 S N 0.790 116.628 115.700 0.231 0.000 2.621 180 S HA 0.747 5.217 4.470 0.000 0.000 0.302 180 S C -1.306 173.549 174.600 0.425 0.000 1.093 180 S CA -0.725 57.670 58.200 0.324 0.000 1.017 180 S CB 1.922 65.239 63.200 0.195 0.000 1.077 180 S HN 0.834 nan 8.310 nan 0.000 0.517 181 c N 2.942 121.803 118.600 0.436 0.000 2.522 181 c HA 0.578 5.148 4.570 0.000 0.000 0.344 181 c C -0.899 173.376 174.090 0.309 0.000 1.104 181 c CA -0.650 55.852 56.329 0.287 0.000 1.317 181 c CB -0.556 41.985 42.510 0.052 0.000 1.896 181 c HN 0.925 nan 8.230 nan 0.000 0.443 182 K N 3.252 123.787 120.400 0.224 0.000 2.208 182 K HA 0.763 5.083 4.320 0.000 0.000 0.247 182 K C -0.309 176.407 176.600 0.193 0.000 0.953 182 K CA -0.200 56.214 56.287 0.210 0.000 0.837 182 K CB 2.106 34.688 32.500 0.137 0.000 1.131 182 K HN 0.799 nan 8.250 nan 0.000 0.431 183 S N -0.859 114.965 115.700 0.207 0.000 2.542 183 S HA 0.163 4.633 4.470 0.000 0.000 0.293 183 S C 0.729 175.406 174.600 0.129 0.000 1.089 183 S CA -0.768 57.541 58.200 0.182 0.000 0.961 183 S CB 1.705 65.058 63.200 0.255 0.000 1.062 183 S HN 0.623 nan 8.310 nan 0.000 0.483 184 S N 0.878 116.627 115.700 0.082 0.000 2.453 184 S HA 0.048 4.518 4.470 0.000 0.000 0.231 184 S C 0.421 175.054 174.600 0.055 0.000 1.005 184 S CA 0.256 58.480 58.200 0.040 0.000 0.949 184 S CB -0.413 62.777 63.200 -0.016 0.000 0.774 184 S HN 0.745 nan 8.310 nan 0.000 0.510 185 Q N 0.945 120.809 119.800 0.107 0.000 2.413 185 Q HA 0.486 4.826 4.340 0.000 0.000 0.276 185 Q C -0.892 175.276 176.000 0.280 0.000 1.099 185 Q CA -0.460 55.436 55.803 0.155 0.000 0.814 185 Q CB 1.871 30.642 28.738 0.055 0.000 1.379 185 Q HN 0.249 nan 8.270 nan 0.000 0.436 186 S N 0.845 116.717 115.700 0.286 0.000 2.549 186 S HA 0.147 4.617 4.470 0.000 0.000 0.286 186 S C 0.703 175.447 174.600 0.240 0.000 1.314 186 S CA -0.112 58.238 58.200 0.251 0.000 1.062 186 S CB 0.097 63.416 63.200 0.198 0.000 0.865 186 S HN 0.527 nan 8.310 nan 0.000 0.498 187 L N 4.320 125.650 121.223 0.179 0.000 2.769 187 L HA 0.367 4.707 4.340 0.000 0.000 0.240 187 L C 0.034 176.735 176.870 -0.281 0.000 1.163 187 L CA -0.266 54.548 54.840 -0.044 0.000 0.962 187 L CB -0.068 42.082 42.059 0.152 0.000 1.258 187 L HN 0.590 nan 8.230 nan 0.000 0.513 188 F N 1.879 121.641 119.950 -0.314 0.000 2.424 188 F HA 0.285 4.812 4.527 0.000 0.000 0.356 188 F C 0.493 176.053 175.800 -0.400 0.000 1.110 188 F CA -0.863 56.965 58.000 -0.286 0.000 1.161 188 F CB 0.547 39.472 39.000 -0.125 0.000 1.115 188 F HN -0.062 nan 8.300 nan 0.000 0.507 189 N N 3.236 121.365 118.700 -0.951 0.000 2.422 189 N HA 0.165 4.905 4.740 0.000 0.000 0.266 189 N C 0.151 175.208 175.510 -0.754 0.000 1.007 189 N CA -0.099 52.632 53.050 -0.533 0.000 0.941 189 N CB 1.472 39.965 38.487 0.010 0.000 1.115 189 N HN 0.528 nan 8.380 nan 0.000 0.492 190 S N 2.799 118.288 115.700 -0.352 0.000 2.515 190 S HA 0.034 4.504 4.470 0.000 0.000 0.231 190 S C 1.603 176.119 174.600 -0.141 0.000 0.987 190 S CA 0.316 58.390 58.200 -0.209 0.000 0.936 190 S CB -0.013 63.188 63.200 0.000 0.000 0.766 190 S HN 0.520 nan 8.310 nan 0.000 0.528 191 R N 1.413 121.843 120.500 -0.117 0.000 2.048 191 R HA 0.029 4.369 4.340 0.000 0.000 0.224 191 R C 2.593 178.840 176.300 -0.089 0.000 1.163 191 R CA 1.861 57.925 56.100 -0.060 0.000 0.956 191 R CB -1.716 28.580 30.300 -0.008 0.000 0.849 191 R HN 0.569 nan 8.270 nan 0.000 0.435 192 T N -1.714 112.772 114.554 -0.115 0.000 3.081 192 T HA 0.147 4.497 4.350 0.000 0.000 0.250 192 T C 0.460 174.999 174.700 -0.268 0.000 1.100 192 T CA -0.295 61.717 62.100 -0.146 0.000 1.038 192 T CB 0.028 68.849 68.868 -0.078 0.000 0.962 192 T HN 0.232 nan 8.240 nan 0.000 0.516 193 R N 0.858 121.122 120.500 -0.392 0.000 3.264 193 R HA -0.117 4.223 4.340 0.000 0.000 0.251 193 R C -0.761 175.329 176.300 -0.350 0.000 0.971 193 R CA 0.582 56.411 56.100 -0.451 0.000 0.658 193 R CB -1.702 28.551 30.300 -0.079 0.000 1.095 193 R HN 0.544 nan 8.270 nan 0.000 0.443 194 K N 0.150 120.186 120.400 -0.607 0.000 2.536 194 K HA 0.340 4.660 4.320 0.000 0.000 0.269 194 K C -0.761 175.547 176.600 -0.487 0.000 0.965 194 K CA -1.039 54.981 56.287 -0.446 0.000 0.860 194 K CB 1.567 33.636 32.500 -0.719 0.000 1.423 194 K HN 0.019 nan 8.250 nan 0.000 0.438 195 N N 1.946 120.556 118.700 -0.149 0.000 2.426 195 N HA 0.170 4.910 4.740 0.000 0.000 0.257 195 N C -1.091 174.342 175.510 -0.128 0.000 1.002 195 N CA -0.199 52.838 53.050 -0.022 0.000 0.942 195 N CB 0.619 39.331 38.487 0.375 0.000 1.112 195 N HN 0.385 nan 8.380 nan 0.000 0.499 196 Y N 2.541 122.864 120.300 0.040 0.000 2.623 196 Y HA 0.189 4.739 4.550 0.000 0.000 0.341 196 Y C 0.301 176.145 175.900 -0.093 0.000 1.292 196 Y CA -0.125 58.008 58.100 0.056 0.000 1.840 196 Y CB 0.038 38.532 38.460 0.057 0.000 1.865 196 Y HN 0.265 nan 8.280 nan 0.000 0.440 197 L N 1.795 122.977 121.223 -0.068 0.000 2.436 197 L HA 0.885 5.225 4.340 0.000 0.000 0.268 197 L C -1.045 175.717 176.870 -0.180 0.000 0.974 197 L CA -0.525 54.118 54.840 -0.328 0.000 0.826 197 L CB 1.563 43.051 42.059 -0.951 0.000 1.291 197 L HN 0.339 nan 8.230 nan 0.000 0.406 198 A N 4.080 126.781 122.820 -0.198 0.000 2.430 198 A HA 0.860 5.180 4.320 0.000 0.000 0.300 198 A C -2.190 175.289 177.584 -0.174 0.000 1.124 198 A CA -0.527 51.465 52.037 -0.076 0.000 0.766 198 A CB 1.257 20.259 19.000 0.002 0.000 1.328 198 A HN 0.729 nan 8.150 nan 0.000 0.424 199 W N -0.304 120.995 121.300 -0.002 0.000 2.739 199 W HA 0.666 5.326 4.660 0.000 0.000 0.331 199 W C -1.362 175.162 176.519 0.009 0.000 1.049 199 W CA 0.086 57.508 57.345 0.130 0.000 1.234 199 W CB 1.582 31.118 29.460 0.126 0.000 1.404 199 W HN 0.596 nan 8.180 nan 0.000 0.477 200 Y N 1.039 121.596 120.300 0.429 0.000 2.524 200 Y HA 0.400 4.950 4.550 0.000 0.000 0.344 200 Y C -0.102 175.944 175.900 0.243 0.000 1.012 200 Y CA -1.493 56.780 58.100 0.289 0.000 1.068 200 Y CB 2.129 40.743 38.460 0.256 0.000 1.249 200 Y HN 0.316 nan 8.280 nan 0.000 0.468 201 Q N 2.239 122.156 119.800 0.194 0.000 2.322 201 Q HA 0.446 4.786 4.340 0.000 0.000 0.265 201 Q C -1.497 174.474 176.000 -0.047 0.000 0.985 201 Q CA -1.044 54.672 55.803 -0.145 0.000 0.849 201 Q CB 1.535 30.166 28.738 -0.177 0.000 1.274 201 Q HN 0.658 nan 8.270 nan 0.000 0.449 202 Q N 3.552 123.297 119.800 -0.091 0.000 2.339 202 Q HA 0.343 4.683 4.340 0.000 0.000 0.268 202 Q C -1.667 174.316 176.000 -0.028 0.000 1.027 202 Q CA -0.336 55.476 55.803 0.016 0.000 0.759 202 Q CB 1.287 30.130 28.738 0.175 0.000 1.244 202 Q HN 0.504 nan 8.270 nan 0.000 0.464 203 K N 4.172 124.559 120.400 -0.021 0.000 2.095 203 K HA 0.491 4.811 4.320 0.000 0.000 0.252 203 K C -2.381 174.221 176.600 0.002 0.000 0.977 203 K CA -2.152 54.129 56.287 -0.010 0.000 0.900 203 K CB 0.823 33.321 32.500 -0.002 0.000 1.060 203 K HN 0.449 nan 8.250 nan 0.000 0.449 204 P HA -0.119 nan 4.420 nan 0.000 0.255 204 P C 0.541 177.841 177.300 0.000 0.000 1.173 204 P CA 1.223 64.328 63.100 0.008 0.000 0.780 204 P CB 0.066 31.773 31.700 0.011 0.000 0.758 205 G N 2.296 111.092 108.800 -0.007 0.000 2.270 205 G HA2 -0.314 3.646 3.960 0.000 0.000 0.268 205 G HA3 -0.314 3.646 3.960 0.000 0.000 0.268 205 G C 0.365 175.255 174.900 -0.016 0.000 0.982 205 G CA 0.032 45.124 45.100 -0.014 0.000 0.628 205 G HN 0.544 nan 8.290 nan 0.000 0.544 206 Q N 0.498 120.291 119.800 -0.012 0.000 2.316 206 Q HA 0.526 4.866 4.340 0.000 0.000 0.215 206 Q C 0.927 176.916 176.000 -0.018 0.000 1.020 206 Q CA 0.201 55.998 55.803 -0.011 0.000 0.970 206 Q CB 0.774 29.510 28.738 -0.003 0.000 1.187 206 Q HN 0.628 nan 8.270 nan 0.000 0.546 207 S N 0.384 116.076 115.700 -0.012 0.000 2.565 207 S HA 0.376 4.846 4.470 0.000 0.000 0.274 207 S C -2.408 172.194 174.600 0.004 0.000 1.309 207 S CA -1.400 56.792 58.200 -0.014 0.000 1.043 207 S CB 0.578 63.774 63.200 -0.007 0.000 0.939 207 S HN 0.254 nan 8.310 nan 0.000 0.504 208 P HA 0.146 nan 4.420 nan 0.000 0.265 208 P C -0.779 176.599 177.300 0.130 0.000 1.187 208 P CA -0.034 63.107 63.100 0.067 0.000 0.766 208 P CB 0.314 32.032 31.700 0.029 0.000 0.820 209 K N 3.186 123.676 120.400 0.151 0.000 2.450 209 K HA 0.340 4.660 4.320 0.000 0.000 0.257 209 K C -0.914 175.721 176.600 0.059 0.000 0.953 209 K CA -0.971 55.367 56.287 0.084 0.000 0.844 209 K CB 0.626 33.130 32.500 0.008 0.000 1.103 209 K HN 0.249 nan 8.250 nan 0.000 0.429 210 L N 6.094 127.302 121.223 -0.025 0.000 2.462 210 L HA 0.109 4.449 4.340 0.000 0.000 0.272 210 L C -0.007 176.755 176.870 -0.180 0.000 1.166 210 L CA 0.598 55.269 54.840 -0.281 0.000 0.880 210 L CB 0.376 42.301 42.059 -0.223 0.000 1.142 210 L HN 0.880 nan 8.230 nan 0.000 0.473 211 L N 5.259 126.366 121.223 -0.194 0.000 2.435 211 L HA 0.356 4.696 4.340 0.000 0.000 0.195 211 L C 0.210 177.033 176.870 -0.077 0.000 1.072 211 L CA 0.208 54.958 54.840 -0.151 0.000 0.833 211 L CB 0.128 42.090 42.059 -0.162 0.000 1.081 211 L HN 0.478 nan 8.230 nan 0.000 0.485 212 I N -0.920 119.642 120.570 -0.013 0.000 2.722 212 I HA 0.275 4.445 4.170 0.000 0.000 0.295 212 I C -1.429 174.716 176.117 0.046 0.000 1.161 212 I CA -0.874 60.423 61.300 -0.005 0.000 1.032 212 I CB 2.480 40.548 38.000 0.113 0.000 1.244 212 I HN -0.049 nan 8.210 nan 0.000 0.421 213 Y N 1.824 122.108 120.300 -0.026 0.000 2.605 213 Y HA 0.596 5.147 4.550 0.000 0.000 0.343 213 Y C -0.699 175.258 175.900 0.096 0.000 1.036 213 Y CA -1.652 56.392 58.100 -0.093 0.000 1.065 213 Y CB 0.700 38.961 38.460 -0.333 0.000 1.288 213 Y HN 0.610 nan 8.280 nan 0.000 0.481 214 W N 1.130 122.554 121.300 0.208 0.000 4.435 214 W HA -0.268 4.392 4.660 0.000 0.000 0.351 214 W C 1.183 177.730 176.519 0.046 0.000 1.319 214 W CA 2.373 59.766 57.345 0.080 0.000 0.791 214 W CB -1.910 27.614 29.460 0.107 0.000 2.419 214 W HN 1.641 nan 8.180 nan 0.000 1.406 215 A N -2.196 120.781 122.820 0.262 0.000 3.292 215 A HA -0.409 3.911 4.320 0.000 0.000 0.241 215 A C 1.630 179.387 177.584 0.288 0.000 0.569 215 A CA 3.967 56.181 52.037 0.295 0.000 1.149 215 A CB -1.967 17.269 19.000 0.394 0.000 1.321 215 A HN 1.487 nan 8.150 nan 0.000 0.679 216 S N -2.593 113.224 115.700 0.194 0.000 2.817 216 S HA 0.407 4.877 4.470 0.000 0.000 0.262 216 S C 0.232 174.844 174.600 0.019 0.000 1.051 216 S CA 0.880 59.147 58.200 0.111 0.000 1.185 216 S CB 0.095 63.355 63.200 0.100 0.000 1.152 216 S HN 0.879 nan 8.310 nan 0.000 0.653 217 T N 3.560 118.082 114.554 -0.054 0.000 2.729 217 T HA 0.330 4.680 4.350 0.000 0.000 0.296 217 T C -0.156 174.261 174.700 -0.470 0.000 0.928 217 T CA -0.281 61.666 62.100 -0.254 0.000 1.045 217 T CB 0.706 69.374 68.868 -0.332 0.000 0.902 217 T HN 0.328 nan 8.240 nan 0.000 0.500 218 R N 2.692 123.045 120.500 -0.245 0.000 2.347 218 R HA 0.158 4.498 4.340 0.000 0.000 0.304 218 R C 0.272 176.472 176.300 -0.166 0.000 1.072 218 R CA -0.561 55.439 56.100 -0.167 0.000 0.980 218 R CB 0.496 30.769 30.300 -0.045 0.000 0.986 218 R HN 0.526 nan 8.270 nan 0.000 0.448 219 E N 2.461 122.604 120.200 -0.097 0.000 2.398 219 E HA -0.017 4.333 4.350 0.000 0.000 0.263 219 E C -0.720 175.905 176.600 0.041 0.000 1.046 219 E CA 0.046 56.485 56.400 0.065 0.000 0.908 219 E CB 0.769 30.521 29.700 0.087 0.000 0.963 219 E HN 0.575 nan 8.360 nan 0.000 0.431 220 S N 2.830 118.571 115.700 0.068 0.000 2.546 220 S HA 0.375 4.845 4.470 0.000 0.000 0.290 220 S C 1.153 175.772 174.600 0.031 0.000 1.290 220 S CA 0.021 58.249 58.200 0.046 0.000 1.069 220 S CB 0.595 63.824 63.200 0.047 0.000 0.846 220 S HN 1.215 nan 8.310 nan 0.000 0.495 221 G N 1.439 110.257 108.800 0.030 0.000 2.213 221 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 221 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 221 G C -0.033 174.888 174.900 0.035 0.000 0.992 221 G CA -0.170 44.947 45.100 0.028 0.000 0.632 221 G HN 1.250 nan 8.290 nan 0.000 0.511 222 V N 3.957 123.890 119.914 0.033 0.000 2.432 222 V HA 0.500 4.620 4.120 0.000 0.000 0.275 222 V C -0.970 175.194 176.094 0.117 0.000 1.043 222 V CA -1.304 61.029 62.300 0.054 0.000 0.925 222 V CB 1.349 33.168 31.823 -0.006 0.000 0.985 222 V HN 0.299 nan 8.190 nan 0.000 0.466 223 P HA 0.109 nan 4.420 nan 0.000 0.272 223 P C 0.004 177.388 177.300 0.141 0.000 1.230 223 P CA -0.227 62.961 63.100 0.147 0.000 0.788 223 P CB 0.719 32.506 31.700 0.145 0.000 0.949 224 D N 0.607 121.043 120.400 0.060 0.000 2.403 224 D HA -0.151 4.489 4.640 0.000 0.000 0.227 224 D C 1.411 177.698 176.300 -0.022 0.000 0.995 224 D CA 0.846 54.862 54.000 0.026 0.000 0.928 224 D CB -0.422 40.379 40.800 0.003 0.000 0.887 224 D HN 0.305 nan 8.370 nan 0.000 0.529 225 R N -0.597 119.863 120.500 -0.066 0.000 2.148 225 R HA 0.032 4.372 4.340 0.000 0.000 0.227 225 R C -0.014 176.059 176.300 -0.377 0.000 1.103 225 R CA 0.426 56.377 56.100 -0.249 0.000 0.983 225 R CB -0.219 29.856 30.300 -0.376 0.000 0.874 225 R HN 0.237 nan 8.270 nan 0.000 0.451 226 F N 0.807 120.715 119.950 -0.070 0.000 2.404 226 F HA 0.218 4.745 4.527 0.000 0.000 0.358 226 F C 0.182 175.915 175.800 -0.110 0.000 1.120 226 F CA -0.014 57.924 58.000 -0.104 0.000 1.144 226 F CB 1.693 40.655 39.000 -0.064 0.000 1.133 226 F HN -0.285 nan 8.300 nan 0.000 0.495 227 T N 2.314 116.860 114.554 -0.014 0.000 2.879 227 T HA 0.608 4.958 4.350 0.000 0.000 0.290 227 T C -0.009 174.632 174.700 -0.100 0.000 0.993 227 T CA -0.929 61.146 62.100 -0.043 0.000 0.975 227 T CB 1.602 70.434 68.868 -0.060 0.000 0.981 227 T HN 0.760 nan 8.240 nan 0.000 0.439 228 G N 1.604 110.376 108.800 -0.047 0.000 2.388 228 G HA2 0.683 4.643 3.960 0.000 0.000 0.330 228 G HA3 0.683 4.643 3.960 0.000 0.000 0.330 228 G C -0.475 174.478 174.900 0.089 0.000 1.142 228 G CA -0.595 44.498 45.100 -0.013 0.000 0.908 228 G HN 0.890 nan 8.290 nan 0.000 0.473 229 S N -0.194 115.596 115.700 0.150 0.000 2.705 229 S HA 0.951 5.421 4.470 0.000 0.000 0.280 229 S C -0.007 174.717 174.600 0.207 0.000 1.174 229 S CA -0.128 58.157 58.200 0.142 0.000 0.823 229 S CB 1.580 64.808 63.200 0.047 0.000 1.162 229 S HN 2.559 nan 8.310 nan 0.000 0.487 230 G N -0.325 108.516 108.800 0.069 0.000 2.612 230 G HA2 0.391 4.351 3.960 0.000 0.000 0.686 230 G HA3 0.391 4.351 3.960 0.000 0.000 0.686 230 G C -0.546 174.220 174.900 -0.223 0.000 1.274 230 G CA -0.170 44.862 45.100 -0.113 0.000 0.849 230 G HN 1.832 nan 8.290 nan 0.000 0.595 231 S N -0.789 114.605 115.700 -0.509 0.000 2.547 231 S HA 0.870 5.340 4.470 0.000 0.000 0.270 231 S C 1.032 175.341 174.600 -0.485 0.000 1.150 231 S CA 1.356 59.316 58.200 -0.399 0.000 0.850 231 S CB 1.062 64.122 63.200 -0.233 0.000 1.118 231 S HN 3.003 nan 8.310 nan 0.000 0.461 232 G N 2.487 111.164 108.800 -0.205 0.000 3.487 232 G HA2 -0.345 3.615 3.960 0.000 0.000 0.295 232 G HA3 -0.345 3.615 3.960 0.000 0.000 0.295 232 G C 0.981 175.876 174.900 -0.008 0.000 1.454 232 G CA 1.456 46.508 45.100 -0.080 0.000 1.039 232 G HN 1.937 nan 8.290 nan 0.000 0.624 233 T N -2.464 112.010 114.554 -0.134 0.000 2.954 233 T HA 0.429 4.779 4.350 0.000 0.000 0.252 233 T C 0.391 175.063 174.700 -0.046 0.000 0.983 233 T CA 1.270 63.388 62.100 0.030 0.000 0.941 233 T CB 0.790 69.690 68.868 0.054 0.000 1.141 233 T HN 0.592 nan 8.240 nan 0.000 0.500 234 D N 0.624 120.844 120.400 -0.299 0.000 2.392 234 D HA 0.527 5.167 4.640 0.000 0.000 0.228 234 D C -1.315 174.759 176.300 -0.376 0.000 1.074 234 D CA -0.618 53.274 54.000 -0.180 0.000 0.838 234 D CB 0.458 41.198 40.800 -0.101 0.000 1.067 234 D HN 0.177 nan 8.370 nan 0.000 0.511 235 F N 1.443 121.492 119.950 0.165 0.000 2.538 235 F HA 0.577 5.104 4.527 0.000 0.000 0.325 235 F C 0.540 176.554 175.800 0.357 0.000 1.066 235 F CA -0.706 57.450 58.000 0.260 0.000 0.946 235 F CB 2.398 41.581 39.000 0.306 0.000 1.199 235 F HN 0.037 nan 8.300 nan 0.000 0.473 236 T N 2.973 117.818 114.554 0.485 0.000 2.886 236 T HA 0.554 4.904 4.350 0.000 0.000 0.292 236 T C -1.696 172.944 174.700 -0.101 0.000 1.012 236 T CA -0.502 61.730 62.100 0.220 0.000 0.982 236 T CB 1.850 70.760 68.868 0.069 0.000 1.018 236 T HN 0.417 nan 8.240 nan 0.000 0.451 237 L N 2.892 123.784 121.223 -0.553 0.000 2.325 237 L HA 0.700 5.040 4.340 0.000 0.000 0.281 237 L C -0.486 176.096 176.870 -0.479 0.000 1.004 237 L CA 0.110 54.393 54.840 -0.928 0.000 0.823 237 L CB 1.551 42.502 42.059 -1.846 0.000 1.236 237 L HN 0.648 nan 8.230 nan 0.000 0.415 238 T N 6.299 120.652 114.554 -0.336 0.000 2.823 238 T HA 0.640 4.990 4.350 0.000 0.000 0.279 238 T C -0.269 174.258 174.700 -0.288 0.000 0.998 238 T CA -0.134 61.814 62.100 -0.253 0.000 0.994 238 T CB 1.072 69.836 68.868 -0.174 0.000 0.960 238 T HN 0.437 nan 8.240 nan 0.000 0.448 239 I N 2.490 122.867 120.570 -0.321 0.000 2.448 239 I HA 0.208 4.378 4.170 0.000 0.000 0.281 239 I C 1.224 177.144 176.117 -0.327 0.000 1.027 239 I CA -0.511 60.518 61.300 -0.451 0.000 1.111 239 I CB 1.731 39.426 38.000 -0.508 0.000 1.236 239 I HN 0.615 nan 8.210 nan 0.000 0.452 240 S N 3.474 118.991 115.700 -0.305 0.000 2.414 240 S HA -0.172 4.298 4.470 0.000 0.000 0.225 240 S C 0.880 175.378 174.600 -0.171 0.000 1.041 240 S CA 2.008 60.085 58.200 -0.204 0.000 1.114 240 S CB -0.126 62.967 63.200 -0.178 0.000 1.064 240 S HN 0.810 nan 8.310 nan 0.000 0.420 241 S N 1.078 116.670 115.700 -0.179 0.000 2.539 241 S HA 0.544 5.015 4.470 0.000 0.000 0.235 241 S C -0.579 173.941 174.600 -0.134 0.000 1.326 241 S CA -0.932 57.191 58.200 -0.128 0.000 1.183 241 S CB 0.937 64.081 63.200 -0.092 0.000 1.073 241 S HN 0.112 nan 8.310 nan 0.000 0.480 242 V N 3.843 123.681 119.914 -0.128 0.000 2.720 242 V HA 0.061 4.181 4.120 0.000 0.000 0.307 242 V C 0.456 176.521 176.094 -0.047 0.000 1.071 242 V CA 0.641 62.882 62.300 -0.097 0.000 1.199 242 V CB -0.068 31.714 31.823 -0.068 0.000 0.900 242 V HN 0.899 nan 8.190 nan 0.000 0.494 243 Q N 2.259 122.050 119.800 -0.016 0.000 2.528 243 Q HA 0.636 4.976 4.340 0.000 0.000 0.289 243 Q C 1.095 177.120 176.000 0.042 0.000 1.091 243 Q CA -0.378 55.431 55.803 0.010 0.000 0.797 243 Q CB 1.946 30.691 28.738 0.012 0.000 1.466 243 Q HN 0.665 nan 8.270 nan 0.000 0.436 244 A N 1.038 123.882 122.820 0.039 0.000 1.958 244 A HA -0.252 4.068 4.320 0.000 0.000 0.221 244 A C 1.615 179.241 177.584 0.069 0.000 1.178 244 A CA 2.192 54.258 52.037 0.048 0.000 0.642 244 A CB -0.543 18.479 19.000 0.037 0.000 0.816 244 A HN 0.797 nan 8.150 nan 0.000 0.453 245 E N -0.099 120.148 120.200 0.079 0.000 2.478 245 E HA -0.148 4.202 4.350 0.000 0.000 0.198 245 E C 0.137 176.831 176.600 0.156 0.000 1.046 245 E CA 1.063 57.523 56.400 0.101 0.000 0.870 245 E CB -0.401 29.358 29.700 0.098 0.000 0.818 245 E HN 0.593 nan 8.360 nan 0.000 0.527 246 D N 1.141 121.650 120.400 0.182 0.000 2.348 246 D HA 0.085 4.725 4.640 0.000 0.000 0.211 246 D C 0.629 177.107 176.300 0.296 0.000 0.998 246 D CA 0.059 54.241 54.000 0.303 0.000 0.873 246 D CB 0.206 41.150 40.800 0.240 0.000 0.925 246 D HN 0.213 nan 8.370 nan 0.000 0.524 247 L N 1.312 122.641 121.223 0.176 0.000 2.615 247 L HA 0.241 4.581 4.340 0.000 0.000 0.271 247 L C 0.590 177.526 176.870 0.110 0.000 1.183 247 L CA 0.073 54.998 54.840 0.142 0.000 0.933 247 L CB -0.052 42.059 42.059 0.088 0.000 1.199 247 L HN -0.035 nan 8.230 nan 0.000 0.487 248 A N 3.196 126.081 122.820 0.108 0.000 2.375 248 A HA 0.646 4.966 4.320 0.000 0.000 0.299 248 A C -1.504 176.042 177.584 -0.064 0.000 1.044 248 A CA -0.572 51.445 52.037 -0.033 0.000 0.585 248 A CB 0.743 19.633 19.000 -0.184 0.000 1.438 248 A HN 0.160 nan 8.150 nan 0.000 0.574 249 V N 0.657 120.472 119.914 -0.165 0.000 2.459 249 V HA 0.552 4.672 4.120 0.000 0.000 0.295 249 V C -1.381 174.520 176.094 -0.322 0.000 1.029 249 V CA -0.278 61.931 62.300 -0.152 0.000 0.874 249 V CB 1.069 32.822 31.823 -0.117 0.000 0.985 249 V HN 0.659 nan 8.190 nan 0.000 0.438 250 Y N 4.183 124.458 120.300 -0.041 0.000 2.331 250 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 250 Y C -0.387 175.556 175.900 0.073 0.000 0.992 250 Y CA -0.545 57.644 58.100 0.148 0.000 1.121 250 Y CB 1.189 39.798 38.460 0.248 0.000 1.184 250 Y HN 0.528 nan 8.280 nan 0.000 0.469 251 Y N 1.552 122.124 120.300 0.453 0.000 2.468 251 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 251 Y C 0.027 176.091 175.900 0.274 0.000 1.021 251 Y CA -1.471 56.839 58.100 0.349 0.000 1.079 251 Y CB 1.459 40.097 38.460 0.296 0.000 1.226 251 Y HN 0.702 nan 8.280 nan 0.000 0.460 252 c N 1.274 119.931 118.600 0.094 0.000 2.435 252 c HA 0.855 5.425 4.570 0.000 0.000 0.333 252 c C -0.657 173.298 174.090 -0.225 0.000 1.202 252 c CA -1.214 54.859 56.329 -0.425 0.000 1.830 252 c CB 0.869 42.745 42.510 -1.057 0.000 2.326 252 c HN 0.940 nan 8.230 nan 0.000 0.507 253 K N 2.364 122.566 120.400 -0.331 0.000 2.471 253 K HA 0.523 4.843 4.320 0.000 0.000 0.252 253 K C -0.902 175.492 176.600 -0.344 0.000 0.938 253 K CA -0.093 55.862 56.287 -0.552 0.000 0.796 253 K CB 1.547 33.560 32.500 -0.811 0.000 1.161 253 K HN 0.941 nan 8.250 nan 0.000 0.425 254 Q N 1.345 120.987 119.800 -0.264 0.000 2.256 254 Q HA 0.394 4.734 4.340 0.000 0.000 0.257 254 Q C -0.946 174.989 176.000 -0.109 0.000 0.936 254 Q CA -0.493 55.233 55.803 -0.127 0.000 0.903 254 Q CB 2.053 30.778 28.738 -0.021 0.000 1.263 254 Q HN 0.338 nan 8.270 nan 0.000 0.440 255 S N 2.258 117.897 115.700 -0.103 0.000 2.592 255 S HA 0.227 4.697 4.470 0.000 0.000 0.243 255 S C -1.071 173.361 174.600 -0.281 0.000 1.160 255 S CA -0.361 57.621 58.200 -0.363 0.000 1.145 255 S CB -0.309 62.723 63.200 -0.280 0.000 0.909 255 S HN 0.667 nan 8.310 nan 0.000 0.487 256 Y N 0.589 120.739 120.300 -0.250 0.000 2.740 256 Y HA 0.303 4.853 4.550 0.000 0.000 0.199 256 Y C 1.318 177.080 175.900 -0.230 0.000 0.981 256 Y CA 0.342 58.290 58.100 -0.252 0.000 1.479 256 Y CB -0.547 37.823 38.460 -0.151 0.000 1.152 256 Y HN 0.244 nan 8.280 nan 0.000 0.472 257 Y N -0.242 120.070 120.300 0.020 0.000 2.200 257 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 257 Y C 0.879 176.830 175.900 0.085 0.000 1.137 257 Y CA 2.230 60.310 58.100 -0.034 0.000 1.163 257 Y CB -0.452 38.057 38.460 0.082 0.000 0.988 257 Y HN 0.406 nan 8.280 nan 0.000 0.518 258 H N -1.616 117.557 119.070 0.172 0.000 2.944 258 H HA -0.198 4.358 4.556 0.000 0.000 0.313 258 H C 0.943 176.333 175.328 0.102 0.000 1.293 258 H CA 0.079 56.179 56.048 0.088 0.000 1.173 258 H CB -1.147 28.622 29.762 0.012 0.000 1.420 258 H HN 0.378 nan 8.280 nan 0.000 0.432 259 M N -0.945 118.806 119.600 0.251 0.000 2.556 259 M HA 0.037 4.517 4.480 0.000 0.000 0.264 259 M C 0.111 176.560 176.300 0.249 0.000 1.163 259 M CA 1.036 56.450 55.300 0.190 0.000 1.186 259 M CB 0.558 33.257 32.600 0.166 0.000 1.321 259 M HN 0.192 nan 8.290 nan 0.000 0.485 260 Y N 0.772 121.124 120.300 0.086 0.000 2.447 260 Y HA 0.242 4.792 4.550 0.000 0.000 0.325 260 Y C 0.907 176.861 175.900 0.090 0.000 0.976 260 Y CA -0.575 57.570 58.100 0.076 0.000 1.280 260 Y CB 1.045 39.549 38.460 0.074 0.000 1.104 260 Y HN 0.028 nan 8.280 nan 0.000 0.486 261 T N 3.773 118.353 114.554 0.042 0.000 2.735 261 T HA 0.027 4.377 4.350 0.000 0.000 0.256 261 T C 0.068 174.658 174.700 -0.184 0.000 1.042 261 T CA 1.054 63.148 62.100 -0.009 0.000 1.147 261 T CB -0.069 68.778 68.868 -0.034 0.000 0.865 261 T HN 0.162 nan 8.240 nan 0.000 0.421 262 F N 0.756 120.659 119.950 -0.079 0.000 2.470 262 F HA 0.641 5.168 4.527 0.000 0.000 0.329 262 F C 1.089 176.915 175.800 0.042 0.000 1.072 262 F CA -1.426 56.549 58.000 -0.041 0.000 0.989 262 F CB 0.724 39.652 39.000 -0.120 0.000 1.193 262 F HN 0.108 nan 8.300 nan 0.000 0.481 263 G N -0.281 108.692 108.800 0.288 0.000 2.580 263 G HA2 0.346 4.306 3.960 0.000 0.000 0.278 263 G HA3 0.346 4.306 3.960 0.000 0.000 0.278 263 G C 0.607 175.707 174.900 0.333 0.000 1.212 263 G CA -0.129 45.126 45.100 0.258 0.000 0.939 263 G HN 0.734 nan 8.290 nan 0.000 0.513 264 S N -1.066 114.786 115.700 0.252 0.000 2.555 264 S HA 0.362 4.832 4.470 0.000 0.000 0.230 264 S C 1.285 175.972 174.600 0.146 0.000 0.978 264 S CA 0.676 59.012 58.200 0.227 0.000 0.934 264 S CB -0.682 62.617 63.200 0.165 0.000 0.766 264 S HN 2.411 nan 8.310 nan 0.000 0.533 265 G N -0.461 108.358 108.800 0.032 0.000 2.712 265 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 265 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 265 G C -0.642 174.191 174.900 -0.112 0.000 1.321 265 G CA -0.499 44.397 45.100 -0.339 0.000 0.813 265 G HN 0.509 nan 8.290 nan 0.000 0.599 266 T N 1.839 116.356 114.554 -0.062 0.000 2.847 266 T HA 0.498 4.848 4.350 0.000 0.000 0.291 266 T C 0.283 175.036 174.700 0.087 0.000 0.998 266 T CA -0.555 61.583 62.100 0.064 0.000 0.967 266 T CB 1.464 70.423 68.868 0.153 0.000 0.954 266 T HN 0.728 nan 8.240 nan 0.000 0.441 267 K N 3.458 123.893 120.400 0.058 0.000 2.276 267 K HA 0.489 4.809 4.320 0.000 0.000 0.283 267 K C -0.921 175.751 176.600 0.120 0.000 1.044 267 K CA -0.697 55.637 56.287 0.078 0.000 0.944 267 K CB 0.525 33.052 32.500 0.045 0.000 1.012 267 K HN 0.332 nan 8.250 nan 0.000 0.472 268 L N 4.779 126.109 121.223 0.177 0.000 2.313 268 L HA 0.383 4.723 4.340 0.000 0.000 0.283 268 L C -1.041 175.901 176.870 0.120 0.000 1.013 268 L CA 0.136 55.072 54.840 0.161 0.000 0.816 268 L CB 1.301 43.513 42.059 0.255 0.000 1.236 268 L HN 0.857 nan 8.230 nan 0.000 0.419 269 E N 4.436 124.682 120.200 0.076 0.000 2.446 269 E HA 0.582 4.932 4.350 0.000 0.000 0.276 269 E C -1.371 175.253 176.600 0.041 0.000 0.969 269 E CA -0.960 55.475 56.400 0.059 0.000 0.800 269 E CB 1.994 31.723 29.700 0.047 0.000 1.341 269 E HN 0.492 nan 8.360 nan 0.000 0.460 270 I N 1.596 122.187 120.570 0.034 0.000 2.441 270 I HA 0.361 4.531 4.170 0.000 0.000 0.295 270 I C -0.249 175.878 176.117 0.017 0.000 0.994 270 I CA -0.883 60.430 61.300 0.022 0.000 1.144 270 I CB 1.317 39.330 38.000 0.022 0.000 1.314 270 I HN 0.568 nan 8.210 nan 0.000 0.445 271 K N 0.000 120.407 120.400 0.012 0.000 2.780 271 K HA 0.000 4.320 4.320 0.000 0.000 0.191 271 K CA 0.000 56.293 56.287 0.009 0.000 0.838 271 K CB 0.000 32.506 32.500 0.010 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543