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 1c4p_1_C DATA FIRST_RESID 149 DATA SEQUENCE KPIQNQAKSV DVEYTVQFTP LNPDDDFRPG LKDTKLLKTL AIGDTITSQE DATA SEQUENCE LLAQAQSILN KTHPGYTIYE RDSSIVTHDN DIFRTILPMD QEFTYHVKNR DATA SEQUENCE EQAYEINKKS GLNEEINNTD LISEKYYVLK KG 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 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K C 0.000 176.581 176.600 -0.032 0.000 0.988 149 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 149 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 150 P HA 0.126 nan 4.420 nan 0.000 0.238 150 P C -0.282 177.010 177.300 -0.015 0.000 1.679 150 P CA -0.275 62.813 63.100 -0.019 0.000 1.080 150 P CB -0.332 31.358 31.700 -0.017 0.000 1.961 151 I N 0.809 121.369 120.570 -0.016 0.000 2.304 151 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 151 I C 0.938 177.051 176.117 -0.007 0.000 1.018 151 I CA -0.017 61.277 61.300 -0.010 0.000 1.260 151 I CB 0.811 38.803 38.000 -0.014 0.000 1.390 151 I HN 0.151 nan 8.210 nan 0.000 0.475 152 Q N 4.330 124.129 119.800 -0.003 0.000 2.010 152 Q HA 0.165 4.505 4.340 -0.000 0.000 0.215 152 Q C 0.285 176.282 176.000 -0.004 0.000 0.984 152 Q CA 0.164 55.964 55.803 -0.005 0.000 0.853 152 Q CB -0.150 28.584 28.738 -0.006 0.000 0.922 152 Q HN 0.619 nan 8.270 nan 0.000 0.478 153 N N 2.006 120.705 118.700 -0.001 0.000 2.408 153 N HA -0.007 4.733 4.740 -0.000 0.000 0.257 153 N C -1.215 174.301 175.510 0.011 0.000 1.064 153 N CA 0.210 53.260 53.050 0.001 0.000 0.952 153 N CB 0.950 39.434 38.487 -0.004 0.000 1.093 153 N HN 0.209 nan 8.380 nan 0.000 0.490 154 Q N 2.633 122.438 119.800 0.008 0.000 2.286 154 Q HA 0.401 4.741 4.340 -0.000 0.000 0.257 154 Q C -0.378 175.634 176.000 0.021 0.000 0.941 154 Q CA -0.764 55.046 55.803 0.012 0.000 0.912 154 Q CB 0.836 29.577 28.738 0.005 0.000 1.192 154 Q HN 0.664 nan 8.270 nan 0.000 0.410 155 A N 4.045 126.883 122.820 0.029 0.000 2.555 155 A HA -0.016 4.304 4.320 -0.000 0.000 0.233 155 A C 0.255 177.859 177.584 0.033 0.000 1.060 155 A CA 0.355 52.416 52.037 0.039 0.000 0.759 155 A CB 0.403 19.432 19.000 0.048 0.000 0.995 155 A HN 1.010 nan 8.150 nan 0.000 0.506 156 K N 0.335 120.757 120.400 0.037 0.000 2.108 156 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 156 K C 0.056 176.677 176.600 0.036 0.000 1.036 156 K CA 1.161 57.467 56.287 0.031 0.000 0.965 156 K CB 0.145 32.663 32.500 0.030 0.000 0.804 156 K HN 0.616 nan 8.250 nan 0.000 0.454 157 S N 0.321 116.046 115.700 0.043 0.000 2.548 157 S HA 0.468 4.938 4.470 -0.000 0.000 0.286 157 S C -1.135 173.500 174.600 0.058 0.000 1.098 157 S CA -0.904 57.324 58.200 0.047 0.000 0.930 157 S CB 2.690 65.915 63.200 0.041 0.000 1.070 157 S HN -0.097 nan 8.310 nan 0.000 0.480 158 V N 2.296 122.251 119.914 0.068 0.000 2.444 158 V HA 0.368 4.488 4.120 -0.000 0.000 0.294 158 V C -0.943 175.201 176.094 0.083 0.000 1.022 158 V CA -0.943 61.408 62.300 0.085 0.000 0.850 158 V CB 1.776 33.668 31.823 0.116 0.000 0.992 158 V HN 0.776 nan 8.190 nan 0.000 0.426 159 D N 3.526 123.970 120.400 0.072 0.000 2.343 159 D HA 0.270 4.910 4.640 -0.000 0.000 0.255 159 D C -0.173 176.173 176.300 0.077 0.000 1.187 159 D CA 0.108 54.147 54.000 0.064 0.000 0.875 159 D CB 1.968 42.797 40.800 0.048 0.000 1.136 159 D HN 0.269 nan 8.370 nan 0.000 0.469 160 V N 3.484 123.450 119.914 0.087 0.000 2.348 160 V HA 0.161 4.281 4.120 -0.000 0.000 0.270 160 V C 0.560 176.705 176.094 0.084 0.000 1.037 160 V CA -0.515 61.844 62.300 0.099 0.000 0.872 160 V CB 0.886 32.788 31.823 0.132 0.000 1.002 160 V HN 0.355 nan 8.190 nan 0.000 0.464 161 E N 2.951 123.188 120.200 0.062 0.000 2.222 161 E HA 0.541 4.891 4.350 -0.000 0.000 0.272 161 E C -1.453 175.200 176.600 0.088 0.000 0.982 161 E CA -0.568 55.869 56.400 0.062 0.000 0.842 161 E CB 2.078 31.788 29.700 0.017 0.000 1.144 161 E HN 0.629 nan 8.360 nan 0.000 0.397 162 Y N 0.599 120.884 120.300 -0.025 0.000 2.485 162 Y HA 0.538 5.088 4.550 -0.000 0.000 0.345 162 Y C -0.800 175.071 175.900 -0.047 0.000 0.998 162 Y CA -0.365 57.716 58.100 -0.031 0.000 1.059 162 Y CB 2.261 40.718 38.460 -0.004 0.000 1.234 162 Y HN 0.460 nan 8.280 nan 0.000 0.461 163 T N 4.811 118.908 114.554 -0.761 0.000 3.041 163 T HA 0.573 4.923 4.350 -0.000 0.000 0.321 163 T C -2.388 171.870 174.700 -0.737 0.000 1.184 163 T CA -0.553 61.244 62.100 -0.505 0.000 1.050 163 T CB 0.904 69.578 68.868 -0.324 0.000 1.159 163 T HN 0.662 nan 8.240 nan 0.000 0.469 164 V N 4.725 124.355 119.914 -0.473 0.000 2.841 164 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 164 V C -1.110 174.629 176.094 -0.592 0.000 1.090 164 V CA -0.534 61.478 62.300 -0.480 0.000 0.930 164 V CB 2.040 33.703 31.823 -0.267 0.000 1.014 164 V HN 0.997 nan 8.190 nan 0.000 0.425 165 Q N 4.401 123.905 119.800 -0.493 0.000 2.322 165 Q HA 0.555 4.895 4.340 -0.000 0.000 0.265 165 Q C -2.026 173.795 176.000 -0.298 0.000 0.985 165 Q CA -0.589 54.983 55.803 -0.385 0.000 0.849 165 Q CB 1.552 30.151 28.738 -0.232 0.000 1.274 165 Q HN 0.683 nan 8.270 nan 0.000 0.449 166 F N 1.832 121.821 119.950 0.064 0.000 2.411 166 F HA 0.384 4.911 4.527 0.000 0.000 0.352 166 F C -0.071 175.851 175.800 0.204 0.000 1.123 166 F CA -0.603 57.490 58.000 0.155 0.000 1.044 166 F CB 2.174 41.294 39.000 0.201 0.000 1.135 166 F HN 0.296 nan 8.300 nan 0.000 0.461 167 T N 5.558 120.250 114.554 0.231 0.000 2.864 167 T HA 0.325 4.675 4.350 -0.000 0.000 0.310 167 T C -2.749 171.986 174.700 0.059 0.000 1.040 167 T CA -1.480 60.668 62.100 0.080 0.000 0.977 167 T CB 1.470 70.250 68.868 -0.147 0.000 0.976 167 T HN 0.206 nan 8.240 nan 0.000 0.459 168 P HA 0.222 nan 4.420 nan 0.000 0.276 168 P C -0.104 177.229 177.300 0.055 0.000 1.230 168 P CA -0.395 62.617 63.100 -0.147 0.000 0.776 168 P CB 1.131 32.474 31.700 -0.596 0.000 0.888 169 L N 3.002 124.296 121.223 0.118 0.000 2.862 169 L HA 0.213 4.553 4.340 -0.000 0.000 0.240 169 L C 0.469 177.333 176.870 -0.011 0.000 1.283 169 L CA 0.436 55.322 54.840 0.076 0.000 1.117 169 L CB -0.878 41.201 42.059 0.033 0.000 1.444 169 L HN 0.459 nan 8.230 nan 0.000 0.456 170 N N 0.446 119.127 118.700 -0.032 0.000 3.321 170 N HA 0.110 4.850 4.740 -0.000 0.000 0.217 170 N C -2.837 172.639 175.510 -0.056 0.000 1.405 170 N CA -0.833 52.184 53.050 -0.055 0.000 0.799 170 N CB 1.413 39.844 38.487 -0.093 0.000 1.619 170 N HN -0.215 nan 8.380 nan 0.000 0.648 171 P HA 0.130 nan 4.420 nan 0.000 0.261 171 P C -0.922 176.388 177.300 0.017 0.000 1.183 171 P CA 0.660 63.758 63.100 -0.004 0.000 0.761 171 P CB 1.034 32.744 31.700 0.016 0.000 0.785 172 D N 1.788 122.220 120.400 0.053 0.000 2.781 172 D HA 0.106 4.746 4.640 -0.000 0.000 0.295 172 D C 0.473 176.864 176.300 0.151 0.000 1.143 172 D CA -0.158 53.906 54.000 0.107 0.000 1.076 172 D CB 1.003 41.903 40.800 0.165 0.000 1.444 172 D HN 0.269 nan 8.370 nan 0.000 0.567 173 D N -0.762 119.736 120.400 0.163 0.000 2.369 173 D HA -0.075 4.565 4.640 -0.000 0.000 0.231 173 D C 0.863 177.281 176.300 0.195 0.000 0.967 173 D CA 0.712 54.803 54.000 0.151 0.000 0.905 173 D CB 0.195 41.059 40.800 0.107 0.000 1.044 173 D HN 0.142 nan 8.370 nan 0.000 0.487 174 D N -0.416 120.126 120.400 0.236 0.000 2.315 174 D HA -0.171 4.469 4.640 -0.000 0.000 0.211 174 D C 0.020 176.526 176.300 0.344 0.000 0.977 174 D CA 0.562 54.715 54.000 0.255 0.000 0.894 174 D CB -0.194 40.788 40.800 0.304 0.000 0.910 174 D HN 0.257 nan 8.370 nan 0.000 0.490 175 F N 1.823 121.856 119.950 0.137 0.000 2.652 175 F HA 0.124 4.651 4.527 0.000 0.000 0.352 175 F C 1.073 176.939 175.800 0.111 0.000 1.259 175 F CA -0.398 57.640 58.000 0.063 0.000 1.249 175 F CB -0.133 38.773 39.000 -0.158 0.000 1.628 175 F HN -0.381 nan 8.300 nan 0.000 0.654 176 R N 3.998 124.573 120.500 0.125 0.000 2.347 176 R HA 0.296 4.636 4.340 -0.000 0.000 0.304 176 R C -2.380 173.940 176.300 0.034 0.000 1.072 176 R CA -1.345 54.794 56.100 0.064 0.000 0.980 176 R CB 0.527 30.837 30.300 0.017 0.000 0.986 176 R HN 0.237 nan 8.270 nan 0.000 0.448 177 P HA 0.277 nan 4.420 nan 0.000 0.278 177 P C -0.330 176.972 177.300 0.002 0.000 1.258 177 P CA -0.084 63.035 63.100 0.032 0.000 0.811 177 P CB 1.184 32.911 31.700 0.046 0.000 1.063 178 G N -0.209 108.583 108.800 -0.014 0.000 2.131 178 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.223 178 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.223 178 G C -0.343 174.532 174.900 -0.041 0.000 0.990 178 G CA -0.366 44.717 45.100 -0.028 0.000 0.671 178 G HN 0.583 nan 8.290 nan 0.000 0.521 179 L N 1.110 122.306 121.223 -0.046 0.000 2.418 179 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 179 L C 0.578 177.406 176.870 -0.070 0.000 1.135 179 L CA -0.143 54.664 54.840 -0.055 0.000 0.870 179 L CB 0.656 42.689 42.059 -0.043 0.000 1.154 179 L HN 0.219 nan 8.230 nan 0.000 0.462 180 K N 3.624 123.988 120.400 -0.059 0.000 2.292 180 K HA 0.306 4.626 4.320 -0.000 0.000 0.270 180 K C -0.561 176.009 176.600 -0.049 0.000 1.062 180 K CA -0.246 56.004 56.287 -0.062 0.000 0.916 180 K CB 0.437 32.906 32.500 -0.051 0.000 1.166 180 K HN 0.791 nan 8.250 nan 0.000 0.458 181 D N 1.421 121.788 120.400 -0.056 0.000 2.571 181 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 181 D C -0.630 175.670 176.300 0.001 0.000 1.267 181 D CA -0.441 53.548 54.000 -0.018 0.000 0.823 181 D CB 0.715 41.514 40.800 -0.001 0.000 1.056 181 D HN 0.184 nan 8.370 nan 0.000 0.494 182 T N 1.274 115.812 114.554 -0.026 0.000 2.829 182 T HA 0.238 4.588 4.350 -0.000 0.000 0.293 182 T C 0.100 174.814 174.700 0.023 0.000 0.970 182 T CA 0.008 62.099 62.100 -0.014 0.000 1.168 182 T CB 0.344 69.187 68.868 -0.042 0.000 0.911 182 T HN 0.370 nan 8.240 nan 0.000 0.535 183 K N 1.843 122.282 120.400 0.066 0.000 2.443 183 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 183 K C -1.267 175.377 176.600 0.073 0.000 0.972 183 K CA -1.283 55.044 56.287 0.066 0.000 0.833 183 K CB 1.120 33.665 32.500 0.074 0.000 1.317 183 K HN 0.238 nan 8.250 nan 0.000 0.441 184 L N 3.356 124.609 121.223 0.051 0.000 2.325 184 L HA 0.179 4.519 4.340 -0.000 0.000 0.284 184 L C 0.295 177.197 176.870 0.052 0.000 1.089 184 L CA -0.469 54.401 54.840 0.050 0.000 0.836 184 L CB 0.437 42.517 42.059 0.035 0.000 1.184 184 L HN 0.901 nan 8.230 nan 0.000 0.444 185 L N 5.194 126.458 121.223 0.068 0.000 1.950 185 L HA 0.073 4.413 4.340 -0.000 0.000 0.210 185 L C 0.816 177.709 176.870 0.038 0.000 1.079 185 L CA 1.533 56.403 54.840 0.050 0.000 0.754 185 L CB -0.282 41.819 42.059 0.071 0.000 0.889 185 L HN 0.814 nan 8.230 nan 0.000 0.433 186 K N -3.194 117.236 120.400 0.050 0.000 2.571 186 K HA 0.433 4.753 4.320 -0.000 0.000 0.289 186 K C -1.195 175.437 176.600 0.053 0.000 1.028 186 K CA -0.732 55.581 56.287 0.043 0.000 0.895 186 K CB 0.975 33.497 32.500 0.038 0.000 1.534 186 K HN -0.206 nan 8.250 nan 0.000 0.421 187 T N 1.701 116.282 114.554 0.046 0.000 2.758 187 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 187 T C -0.337 174.394 174.700 0.051 0.000 0.981 187 T CA -0.658 61.471 62.100 0.050 0.000 0.965 187 T CB 0.301 69.193 68.868 0.040 0.000 0.927 187 T HN 0.339 nan 8.240 nan 0.000 0.448 188 L N 1.516 122.776 121.223 0.062 0.000 2.230 188 L HA 0.935 5.275 4.340 -0.000 0.000 0.255 188 L C 0.055 176.958 176.870 0.054 0.000 1.039 188 L CA -1.542 53.332 54.840 0.058 0.000 0.846 188 L CB 1.565 43.666 42.059 0.071 0.000 1.419 188 L HN 0.627 nan 8.230 nan 0.000 0.435 189 A N 0.239 123.086 122.820 0.044 0.000 2.299 189 A HA 0.681 5.001 4.320 -0.000 0.000 0.332 189 A C -0.363 177.242 177.584 0.035 0.000 1.131 189 A CA -0.662 51.398 52.037 0.038 0.000 0.844 189 A CB 0.760 19.776 19.000 0.028 0.000 1.251 189 A HN 0.435 nan 8.150 nan 0.000 0.486 190 I N 0.959 121.546 120.570 0.029 0.000 2.775 190 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 190 I C 1.595 177.718 176.117 0.010 0.000 1.203 190 I CA 2.229 63.540 61.300 0.017 0.000 1.433 190 I CB -0.612 37.394 38.000 0.010 0.000 1.354 190 I HN 1.226 nan 8.210 nan 0.000 0.579 191 G N 5.028 113.827 108.800 -0.001 0.000 2.358 191 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.224 191 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.224 191 G C 0.363 175.292 174.900 0.049 0.000 1.073 191 G CA -0.011 45.102 45.100 0.020 0.000 0.635 191 G HN 0.552 nan 8.290 nan 0.000 0.509 192 D N 1.183 121.597 120.400 0.024 0.000 2.383 192 D HA 0.407 5.047 4.640 -0.000 0.000 0.233 192 D C 0.759 177.042 176.300 -0.029 0.000 1.233 192 D CA 1.550 55.560 54.000 0.018 0.000 0.881 192 D CB 0.829 41.645 40.800 0.026 0.000 1.212 192 D HN 0.368 nan 8.370 nan 0.000 0.467 193 T N 0.281 114.808 114.554 -0.045 0.000 2.940 193 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 193 T C -0.763 173.925 174.700 -0.021 0.000 1.033 193 T CA -0.773 61.249 62.100 -0.129 0.000 1.033 193 T CB 0.687 69.443 68.868 -0.186 0.000 1.079 193 T HN 0.162 nan 8.240 nan 0.000 0.496 194 I N 3.569 124.153 120.570 0.023 0.000 2.571 194 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 194 I C 0.519 176.685 176.117 0.083 0.000 1.115 194 I CA -0.563 60.803 61.300 0.111 0.000 1.045 194 I CB 1.904 40.064 38.000 0.267 0.000 1.238 194 I HN 0.917 nan 8.210 nan 0.000 0.424 195 T N 1.156 115.708 114.554 -0.003 0.000 2.918 195 T HA 0.307 4.657 4.350 -0.000 0.000 0.283 195 T C 1.250 175.822 174.700 -0.213 0.000 1.001 195 T CA -0.151 61.890 62.100 -0.099 0.000 1.041 195 T CB 1.522 70.326 68.868 -0.107 0.000 1.028 195 T HN 0.622 nan 8.240 nan 0.000 0.511 196 S N 1.455 116.815 115.700 -0.567 0.000 2.402 196 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 196 S C 1.856 176.283 174.600 -0.289 0.000 1.021 196 S CA 0.687 58.418 58.200 -0.782 0.000 0.974 196 S CB -0.619 61.663 63.200 -1.529 0.000 0.800 196 S HN 0.757 nan 8.310 nan 0.000 0.484 197 Q N 1.486 121.158 119.800 -0.214 0.000 2.119 197 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 197 Q C 2.189 178.136 176.000 -0.088 0.000 0.972 197 Q CA 1.576 57.309 55.803 -0.116 0.000 0.847 197 Q CB -0.318 28.364 28.738 -0.094 0.000 0.903 197 Q HN 0.720 nan 8.270 nan 0.000 0.433 198 E N 0.151 120.297 120.200 -0.090 0.000 2.047 198 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 198 E C 1.986 178.522 176.600 -0.106 0.000 0.987 198 E CA 0.934 57.285 56.400 -0.082 0.000 0.799 198 E CB -0.198 29.465 29.700 -0.063 0.000 0.752 198 E HN 0.303 nan 8.360 nan 0.000 0.449 199 L N 0.757 121.938 121.223 -0.069 0.000 2.043 199 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 199 L C 2.694 179.565 176.870 0.001 0.000 1.075 199 L CA 0.757 55.572 54.840 -0.042 0.000 0.752 199 L CB -0.522 41.656 42.059 0.198 0.000 0.891 199 L HN 0.204 nan 8.230 nan 0.000 0.432 200 L N 0.263 121.515 121.223 0.047 0.000 2.005 200 L HA -0.101 4.238 4.340 -0.000 0.000 0.207 200 L C 2.687 179.499 176.870 -0.097 0.000 1.072 200 L CA 2.013 56.837 54.840 -0.026 0.000 0.744 200 L CB -0.813 41.222 42.059 -0.040 0.000 0.895 200 L HN 0.106 nan 8.230 nan 0.000 0.433 201 A N -0.848 121.920 122.820 -0.087 0.000 1.927 201 A HA -0.333 3.986 4.320 -0.000 0.000 0.220 201 A C 2.293 179.820 177.584 -0.096 0.000 1.185 201 A CA 2.169 54.156 52.037 -0.084 0.000 0.639 201 A CB -0.836 18.118 19.000 -0.075 0.000 0.820 201 A HN 0.642 nan 8.150 nan 0.000 0.451 202 Q N -0.627 119.075 119.800 -0.164 0.000 2.046 202 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 202 Q C 2.221 178.161 176.000 -0.099 0.000 0.975 202 Q CA 2.065 57.725 55.803 -0.238 0.000 0.836 202 Q CB -0.648 27.733 28.738 -0.595 0.000 0.896 202 Q HN 0.583 nan 8.270 nan 0.000 0.428 203 A N -0.070 122.742 122.820 -0.014 0.000 1.902 203 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 203 A C 2.060 179.767 177.584 0.204 0.000 1.181 203 A CA 1.886 54.089 52.037 0.278 0.000 0.623 203 A CB -0.772 18.401 19.000 0.289 0.000 0.818 203 A HN 0.447 nan 8.150 nan 0.000 0.443 204 Q N 0.179 119.978 119.800 -0.001 0.000 2.050 204 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 204 Q C 2.268 178.267 176.000 -0.003 0.000 0.980 204 Q CA 2.239 58.018 55.803 -0.039 0.000 0.840 204 Q CB -0.670 28.026 28.738 -0.070 0.000 0.898 204 Q HN 0.557 nan 8.270 nan 0.000 0.424 205 S N -0.474 115.227 115.700 0.002 0.000 2.378 205 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 205 S C 1.899 176.525 174.600 0.045 0.000 1.037 205 S CA 1.745 59.950 58.200 0.008 0.000 1.069 205 S CB -0.672 62.524 63.200 -0.008 0.000 1.006 205 S HN 0.508 nan 8.310 nan 0.000 0.423 206 I N 1.132 121.763 120.570 0.103 0.000 2.103 206 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 206 I C 2.469 178.682 176.117 0.159 0.000 1.036 206 I CA 1.789 63.192 61.300 0.173 0.000 1.300 206 I CB -0.592 37.596 38.000 0.313 0.000 1.010 206 I HN 0.372 nan 8.210 nan 0.000 0.406 207 L N 1.213 122.511 121.223 0.125 0.000 2.013 207 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 207 L C 2.008 178.842 176.870 -0.061 0.000 1.073 207 L CA 2.138 56.883 54.840 -0.159 0.000 0.753 207 L CB -0.970 40.794 42.059 -0.491 0.000 0.890 207 L HN 0.264 nan 8.230 nan 0.000 0.432 208 N N -0.461 118.226 118.700 -0.023 0.000 2.247 208 N HA -0.248 4.492 4.740 -0.000 0.000 0.189 208 N C 1.038 176.546 175.510 -0.003 0.000 1.009 208 N CA 1.509 54.556 53.050 -0.004 0.000 0.872 208 N CB -0.147 38.340 38.487 -0.000 0.000 0.980 208 N HN 0.577 nan 8.380 nan 0.000 0.436 209 K N -0.398 119.998 120.400 -0.006 0.000 2.413 209 K HA 0.143 4.463 4.320 -0.000 0.000 0.204 209 K C 0.923 177.488 176.600 -0.058 0.000 1.041 209 K CA 0.325 56.600 56.287 -0.021 0.000 1.082 209 K CB 0.679 33.174 32.500 -0.008 0.000 0.871 209 K HN 0.024 nan 8.250 nan 0.000 0.535 210 T N -2.989 111.517 114.554 -0.080 0.000 2.955 210 T HA 0.158 4.508 4.350 -0.000 0.000 0.251 210 T C 0.408 174.789 174.700 -0.532 0.000 1.002 210 T CA -0.137 61.838 62.100 -0.210 0.000 0.970 210 T CB -0.086 68.758 68.868 -0.039 0.000 1.091 210 T HN 0.225 nan 8.240 nan 0.000 0.495 211 H N 1.466 120.445 119.070 -0.152 0.000 2.803 211 H HA 0.351 4.907 4.556 -0.000 0.000 0.219 211 H C -3.007 172.316 175.328 -0.009 0.000 1.379 211 H CA -1.626 54.315 56.048 -0.178 0.000 1.415 211 H CB 0.756 30.249 29.762 -0.448 0.000 1.943 211 H HN 0.244 nan 8.280 nan 0.000 0.569 212 P HA -0.121 nan 4.420 nan 0.000 0.271 212 P C 1.289 178.718 177.300 0.216 0.000 1.197 212 P CA 2.476 65.645 63.100 0.116 0.000 0.777 212 P CB 0.738 32.483 31.700 0.075 0.000 0.827 213 G N 0.291 109.176 108.800 0.142 0.000 4.655 213 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 213 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 213 G C -0.056 174.927 174.900 0.139 0.000 1.403 213 G CA 0.095 45.268 45.100 0.122 0.000 0.931 213 G HN 0.489 nan 8.290 nan 0.000 0.654 214 Y N 2.274 122.590 120.300 0.027 0.000 2.914 214 Y HA 0.364 4.914 4.550 0.000 0.000 0.348 214 Y C 1.343 177.224 175.900 -0.033 0.000 1.278 214 Y CA 1.450 59.550 58.100 -0.001 0.000 1.491 214 Y CB 0.321 38.799 38.460 0.030 0.000 1.334 214 Y HN 0.326 nan 8.280 nan 0.000 0.650 215 T N 3.927 118.559 114.554 0.129 0.000 2.921 215 T HA 0.378 4.728 4.350 -0.000 0.000 0.297 215 T C -0.565 174.188 174.700 0.087 0.000 1.013 215 T CA -0.834 61.304 62.100 0.063 0.000 0.990 215 T CB 0.919 69.811 68.868 0.041 0.000 1.023 215 T HN 0.253 nan 8.240 nan 0.000 0.447 216 I N 3.810 124.395 120.570 0.025 0.000 2.752 216 I HA -0.021 4.149 4.170 -0.000 0.000 0.289 216 I C 0.699 176.919 176.117 0.172 0.000 1.197 216 I CA 0.369 61.697 61.300 0.046 0.000 1.432 216 I CB -0.174 37.725 38.000 -0.168 0.000 1.359 216 I HN 0.742 nan 8.210 nan 0.000 0.571 217 Y N 6.757 127.129 120.300 0.120 0.000 2.435 217 Y HA 0.234 4.784 4.550 -0.000 0.000 0.251 217 Y C 0.954 176.953 175.900 0.166 0.000 1.077 217 Y CA 0.416 58.587 58.100 0.119 0.000 1.243 217 Y CB 0.177 38.707 38.460 0.117 0.000 1.107 217 Y HN 0.635 nan 8.280 nan 0.000 0.496 218 E N 1.007 121.156 120.200 -0.085 0.000 2.212 218 E HA 0.271 4.621 4.350 -0.000 0.000 0.268 218 E C -1.028 175.737 176.600 0.275 0.000 0.902 218 E CA -1.012 55.324 56.400 -0.106 0.000 0.779 218 E CB 1.371 30.913 29.700 -0.263 0.000 1.172 218 E HN 0.240 nan 8.360 nan 0.000 0.409 219 R N 3.357 124.018 120.500 0.269 0.000 2.370 219 R HA -0.011 4.329 4.340 -0.000 0.000 0.309 219 R C 0.129 176.488 176.300 0.099 0.000 1.059 219 R CA -0.029 56.212 56.100 0.236 0.000 0.981 219 R CB 0.591 31.015 30.300 0.208 0.000 0.972 219 R HN 0.618 nan 8.270 nan 0.000 0.437 220 D N 1.671 122.071 120.400 -0.001 0.000 2.146 220 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 220 D C -0.333 175.930 176.300 -0.063 0.000 0.973 220 D CA 1.322 55.337 54.000 0.025 0.000 0.860 220 D CB 0.350 41.084 40.800 -0.110 0.000 1.015 220 D HN 0.588 nan 8.370 nan 0.000 0.465 221 S N -1.862 113.731 115.700 -0.178 0.000 2.550 221 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 221 S C -1.144 173.324 174.600 -0.219 0.000 1.145 221 S CA -0.854 57.246 58.200 -0.166 0.000 0.852 221 S CB 2.074 65.184 63.200 -0.150 0.000 1.119 221 S HN -0.090 nan 8.310 nan 0.000 0.465 222 S N 1.165 116.751 115.700 -0.190 0.000 2.775 222 S HA 0.608 5.078 4.470 -0.000 0.000 0.277 222 S C -1.258 173.196 174.600 -0.245 0.000 1.156 222 S CA -0.438 57.644 58.200 -0.197 0.000 1.081 222 S CB 0.312 63.438 63.200 -0.124 0.000 1.054 222 S HN 0.624 nan 8.310 nan 0.000 0.482 223 I N 2.374 122.792 120.570 -0.255 0.000 2.646 223 I HA 0.547 4.717 4.170 -0.000 0.000 0.299 223 I C -0.654 175.263 176.117 -0.333 0.000 1.036 223 I CA -0.714 60.417 61.300 -0.282 0.000 1.074 223 I CB 2.124 39.971 38.000 -0.254 0.000 1.258 223 I HN 0.311 nan 8.210 nan 0.000 0.430 224 V N 3.930 123.603 119.914 -0.402 0.000 2.376 224 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 224 V C -0.318 175.372 176.094 -0.674 0.000 1.015 224 V CA -0.593 61.392 62.300 -0.524 0.000 0.834 224 V CB 1.510 32.947 31.823 -0.643 0.000 1.001 224 V HN 0.749 nan 8.190 nan 0.000 0.428 225 T N 4.528 118.787 114.554 -0.493 0.000 2.728 225 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 225 T C -0.339 174.150 174.700 -0.353 0.000 0.940 225 T CA -0.201 61.657 62.100 -0.403 0.000 1.013 225 T CB -0.017 68.717 68.868 -0.224 0.000 0.912 225 T HN 0.706 nan 8.240 nan 0.000 0.484 226 H N 2.192 121.261 119.070 -0.001 0.000 2.594 226 H HA 0.218 4.774 4.556 -0.000 0.000 0.304 226 H C 0.123 175.473 175.328 0.036 0.000 1.068 226 H CA -0.796 55.279 56.048 0.045 0.000 1.308 226 H CB 0.190 30.012 29.762 0.100 0.000 1.409 226 H HN 0.614 nan 8.280 nan 0.000 0.460 227 D N 3.311 123.785 120.400 0.123 0.000 2.916 227 D HA -0.303 4.337 4.640 -0.000 0.000 0.211 227 D C 0.235 176.565 176.300 0.049 0.000 1.260 227 D CA 0.690 54.732 54.000 0.069 0.000 0.711 227 D CB -0.652 40.192 40.800 0.074 0.000 0.915 227 D HN 0.837 nan 8.370 nan 0.000 0.391 228 N N 0.232 118.945 118.700 0.022 0.000 2.661 228 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 228 N C -0.816 174.716 175.510 0.037 0.000 1.142 228 N CA 1.375 54.433 53.050 0.012 0.000 0.727 228 N CB -0.220 38.266 38.487 -0.002 0.000 1.099 228 N HN 0.414 nan 8.380 nan 0.000 0.558 229 D N -0.623 119.823 120.400 0.076 0.000 2.358 229 D HA 0.252 4.892 4.640 -0.000 0.000 0.244 229 D C 1.843 178.198 176.300 0.091 0.000 1.163 229 D CA -0.267 53.798 54.000 0.109 0.000 0.945 229 D CB 0.455 41.371 40.800 0.193 0.000 1.152 229 D HN 0.170 nan 8.370 nan 0.000 0.451 230 I N -0.283 120.352 120.570 0.108 0.000 2.385 230 I HA -0.030 4.140 4.170 -0.000 0.000 0.244 230 I C 1.114 177.291 176.117 0.100 0.000 1.089 230 I CA 0.035 61.384 61.300 0.081 0.000 1.410 230 I CB 0.013 38.060 38.000 0.078 0.000 1.117 230 I HN 0.267 nan 8.210 nan 0.000 0.429 231 F N 3.980 123.954 119.950 0.041 0.000 2.578 231 F HA 0.135 4.662 4.527 -0.000 0.000 0.376 231 F C 0.667 176.527 175.800 0.099 0.000 1.085 231 F CA 0.056 58.088 58.000 0.054 0.000 1.260 231 F CB 0.213 39.245 39.000 0.054 0.000 1.095 231 F HN -0.081 nan 8.300 nan 0.000 0.573 232 R N 3.158 123.182 120.500 -0.795 0.000 2.902 232 R HA 0.451 4.791 4.340 -0.000 0.000 0.258 232 R C -0.834 175.018 176.300 -0.747 0.000 1.071 232 R CA -1.153 54.608 56.100 -0.565 0.000 1.024 232 R CB 1.732 31.797 30.300 -0.392 0.000 1.184 232 R HN 0.513 nan 8.270 nan 0.000 0.492 233 T N 2.275 116.647 114.554 -0.304 0.000 2.733 233 T HA 0.385 4.735 4.350 -0.000 0.000 0.294 233 T C 0.160 174.736 174.700 -0.205 0.000 0.956 233 T CA -0.400 61.633 62.100 -0.111 0.000 0.987 233 T CB 0.224 69.236 68.868 0.240 0.000 0.920 233 T HN 0.266 nan 8.240 nan 0.000 0.470 234 I N 4.974 125.432 120.570 -0.186 0.000 2.304 234 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 234 I C -0.002 175.992 176.117 -0.204 0.000 1.018 234 I CA -0.628 60.556 61.300 -0.194 0.000 1.260 234 I CB 0.664 38.570 38.000 -0.157 0.000 1.390 234 I HN 0.345 nan 8.210 nan 0.000 0.475 235 L N 8.332 129.361 121.223 -0.324 0.000 2.350 235 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 235 L C -1.979 174.633 176.870 -0.431 0.000 1.099 235 L CA -1.843 52.653 54.840 -0.574 0.000 0.808 235 L CB 0.501 41.936 42.059 -1.040 0.000 1.149 235 L HN 0.380 nan 8.230 nan 0.000 0.442 236 P HA 0.006 nan 4.420 nan 0.000 0.269 236 P C 0.296 177.600 177.300 0.007 0.000 1.263 236 P CA -0.269 62.768 63.100 -0.105 0.000 0.813 236 P CB 0.836 32.536 31.700 -0.000 0.000 0.868 237 M N 0.599 120.202 119.600 0.005 0.000 2.659 237 M HA 0.092 4.572 4.480 -0.000 0.000 0.243 237 M C -0.416 175.946 176.300 0.104 0.000 1.111 237 M CA 1.187 56.531 55.300 0.074 0.000 1.070 237 M CB -0.576 32.025 32.600 0.001 0.000 1.525 237 M HN 0.067 nan 8.290 nan 0.000 0.517 238 D N 1.777 122.235 120.400 0.096 0.000 2.623 238 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 238 D C -0.409 175.945 176.300 0.089 0.000 1.294 238 D CA 0.205 54.252 54.000 0.079 0.000 0.824 238 D CB 0.666 41.495 40.800 0.048 0.000 1.070 238 D HN 0.669 nan 8.370 nan 0.000 0.487 239 Q N -1.092 118.791 119.800 0.140 0.000 2.617 239 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 239 Q C -1.167 174.947 176.000 0.189 0.000 0.967 239 Q CA -0.839 55.042 55.803 0.130 0.000 0.887 239 Q CB 1.007 29.812 28.738 0.112 0.000 1.516 239 Q HN -0.326 nan 8.270 nan 0.000 0.395 240 E N 1.108 121.369 120.200 0.101 0.000 2.415 240 E HA 0.490 4.840 4.350 -0.000 0.000 0.262 240 E C -1.005 175.667 176.600 0.120 0.000 1.038 240 E CA 0.394 56.805 56.400 0.019 0.000 0.921 240 E CB 0.395 30.076 29.700 -0.030 0.000 0.950 240 E HN 0.477 nan 8.360 nan 0.000 0.438 241 F N -0.916 119.070 119.950 0.060 0.000 2.789 241 F HA 0.668 5.195 4.527 -0.000 0.000 0.319 241 F C -0.856 174.984 175.800 0.067 0.000 1.168 241 F CA -1.068 56.975 58.000 0.071 0.000 0.934 241 F CB 1.453 40.503 39.000 0.083 0.000 1.375 241 F HN 0.197 nan 8.300 nan 0.000 0.480 242 T N 0.664 115.468 114.554 0.416 0.000 2.928 242 T HA 0.442 4.792 4.350 -0.000 0.000 0.296 242 T C -2.225 172.649 174.700 0.291 0.000 1.000 242 T CA -0.322 61.905 62.100 0.211 0.000 0.989 242 T CB 0.534 69.411 68.868 0.015 0.000 1.005 242 T HN 0.801 nan 8.240 nan 0.000 0.442 243 Y N 4.725 125.113 120.300 0.148 0.000 2.320 243 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 243 Y C -0.589 175.257 175.900 -0.089 0.000 1.055 243 Y CA -0.611 57.563 58.100 0.123 0.000 1.143 243 Y CB 0.708 39.293 38.460 0.207 0.000 1.193 243 Y HN 0.788 nan 8.280 nan 0.000 0.477 244 H N 3.660 122.346 119.070 -0.640 0.000 2.481 244 H HA 0.403 4.959 4.556 -0.000 0.000 0.333 244 H C -0.657 174.109 175.328 -0.937 0.000 1.066 244 H CA -0.878 54.847 56.048 -0.540 0.000 1.209 244 H CB 1.313 30.926 29.762 -0.248 0.000 1.445 244 H HN 0.527 nan 8.280 nan 0.000 0.488 245 V N 3.992 123.631 119.914 -0.458 0.000 2.506 245 V HA -0.116 4.004 4.120 -0.000 0.000 0.296 245 V C 0.812 176.836 176.094 -0.118 0.000 1.004 245 V CA 0.309 62.477 62.300 -0.220 0.000 1.150 245 V CB -0.288 31.547 31.823 0.019 0.000 0.911 245 V HN 0.693 nan 8.190 nan 0.000 0.476 246 K N 4.607 124.990 120.400 -0.029 0.000 2.436 246 K HA 0.030 4.350 4.320 -0.000 0.000 0.275 246 K C 0.418 176.995 176.600 -0.039 0.000 0.999 246 K CA -0.285 55.971 56.287 -0.051 0.000 0.980 246 K CB 0.300 32.703 32.500 -0.163 0.000 0.919 246 K HN 0.754 nan 8.250 nan 0.000 0.484 247 N N 2.097 120.767 118.700 -0.049 0.000 2.482 247 N HA 0.083 4.823 4.740 -0.000 0.000 0.260 247 N C -0.917 174.574 175.510 -0.032 0.000 1.236 247 N CA 0.049 53.081 53.050 -0.030 0.000 0.938 247 N CB 0.558 39.025 38.487 -0.033 0.000 1.128 247 N HN 0.700 nan 8.380 nan 0.000 0.448 248 R N 0.249 120.745 120.500 -0.006 0.000 2.752 248 R HA 0.300 4.640 4.340 -0.000 0.000 0.277 248 R C -1.329 174.985 176.300 0.022 0.000 1.024 248 R CA -0.900 55.203 56.100 0.005 0.000 0.866 248 R CB 0.422 30.735 30.300 0.022 0.000 1.278 248 R HN 0.309 nan 8.270 nan 0.000 0.473 249 E N 1.658 121.879 120.200 0.034 0.000 2.354 249 E HA 0.021 4.371 4.350 -0.000 0.000 0.269 249 E C -0.541 176.100 176.600 0.069 0.000 1.036 249 E CA -0.274 56.155 56.400 0.048 0.000 0.876 249 E CB 1.092 30.828 29.700 0.060 0.000 1.009 249 E HN 0.431 nan 8.360 nan 0.000 0.416 250 Q N 1.431 121.274 119.800 0.072 0.000 2.330 250 Q HA 0.202 4.542 4.340 -0.000 0.000 0.279 250 Q C -0.950 175.142 176.000 0.154 0.000 1.024 250 Q CA 0.052 55.909 55.803 0.090 0.000 0.900 250 Q CB 0.716 29.495 28.738 0.069 0.000 1.221 250 Q HN 0.523 nan 8.270 nan 0.000 0.396 251 A N 4.150 127.054 122.820 0.139 0.000 2.271 251 A HA 0.697 5.017 4.320 -0.000 0.000 0.288 251 A C -1.178 176.547 177.584 0.234 0.000 1.094 251 A CA -0.025 52.096 52.037 0.141 0.000 0.828 251 A CB 0.325 19.359 19.000 0.056 0.000 1.091 251 A HN 0.956 nan 8.150 nan 0.000 0.493 252 Y N -1.891 118.418 120.300 0.016 0.000 2.713 252 Y HA 0.657 5.207 4.550 -0.000 0.000 0.335 252 Y C -0.946 174.961 175.900 0.012 0.000 1.222 252 Y CA -0.816 57.292 58.100 0.013 0.000 1.061 252 Y CB 0.671 39.138 38.460 0.011 0.000 1.314 252 Y HN 0.900 nan 8.280 nan 0.000 0.453 253 E N 1.058 121.276 120.200 0.031 0.000 2.433 253 E HA 0.608 4.958 4.350 -0.000 0.000 0.278 253 E C -1.648 175.004 176.600 0.086 0.000 0.976 253 E CA -1.182 55.180 56.400 -0.063 0.000 0.793 253 E CB 2.644 32.316 29.700 -0.047 0.000 1.311 253 E HN 0.660 nan 8.360 nan 0.000 0.460 254 I N 1.901 122.497 120.570 0.043 0.000 2.588 254 I HA 0.053 4.223 4.170 -0.000 0.000 0.283 254 I C 0.369 176.516 176.117 0.050 0.000 1.119 254 I CA -0.371 60.969 61.300 0.068 0.000 1.419 254 I CB 0.216 38.240 38.000 0.039 0.000 1.394 254 I HN 0.477 nan 8.210 nan 0.000 0.562 255 N N 5.462 124.195 118.700 0.054 0.000 2.430 255 N HA 0.023 4.763 4.740 -0.000 0.000 0.265 255 N C 0.625 176.151 175.510 0.028 0.000 1.100 255 N CA -0.075 52.998 53.050 0.038 0.000 0.961 255 N CB 1.275 39.784 38.487 0.036 0.000 1.075 255 N HN 0.416 nan 8.380 nan 0.000 0.478 256 K N 3.592 124.004 120.400 0.020 0.000 2.026 256 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 256 K C 1.302 177.911 176.600 0.014 0.000 1.048 256 K CA 1.653 57.949 56.287 0.015 0.000 0.929 256 K CB 0.096 32.602 32.500 0.010 0.000 0.713 256 K HN 0.567 nan 8.250 nan 0.000 0.439 257 K N -0.426 119.982 120.400 0.014 0.000 2.062 257 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 257 K C 2.200 178.807 176.600 0.013 0.000 1.051 257 K CA 1.575 57.869 56.287 0.012 0.000 0.941 257 K CB -0.129 32.377 32.500 0.010 0.000 0.719 257 K HN 0.249 nan 8.250 nan 0.000 0.440 258 S N -0.715 114.994 115.700 0.016 0.000 2.421 258 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 258 S C 1.646 176.257 174.600 0.018 0.000 1.035 258 S CA 0.767 58.976 58.200 0.016 0.000 0.953 258 S CB 0.250 63.460 63.200 0.016 0.000 0.810 258 S HN 0.439 nan 8.310 nan 0.000 0.497 259 G N 0.838 109.652 108.800 0.024 0.000 2.176 259 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 259 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 259 G C -0.056 174.865 174.900 0.036 0.000 0.979 259 G CA 0.397 45.513 45.100 0.028 0.000 0.641 259 G HN 0.568 nan 8.290 nan 0.000 0.530 260 L N 0.306 121.550 121.223 0.035 0.000 2.387 260 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 260 L C 0.167 177.075 176.870 0.064 0.000 1.059 260 L CA -1.312 53.549 54.840 0.036 0.000 0.801 260 L CB 0.677 42.746 42.059 0.017 0.000 1.223 260 L HN -0.038 nan 8.230 nan 0.000 0.456 261 N N 2.149 120.882 118.700 0.056 0.000 2.452 261 N HA 0.075 4.815 4.740 -0.000 0.000 0.266 261 N C -0.601 174.952 175.510 0.071 0.000 1.175 261 N CA 0.182 53.295 53.050 0.105 0.000 0.945 261 N CB 1.107 39.502 38.487 -0.154 0.000 1.063 261 N HN 0.550 nan 8.380 nan 0.000 0.472 262 E N 1.806 122.104 120.200 0.162 0.000 2.222 262 E HA 0.158 4.508 4.350 -0.000 0.000 0.267 262 E C -0.851 175.842 176.600 0.156 0.000 0.884 262 E CA -0.568 55.896 56.400 0.106 0.000 0.764 262 E CB 1.551 31.300 29.700 0.080 0.000 1.169 262 E HN 0.372 nan 8.360 nan 0.000 0.413 263 E N 3.880 124.141 120.200 0.101 0.000 2.373 263 E HA 0.278 4.627 4.350 -0.000 0.000 0.267 263 E C 0.169 176.825 176.600 0.094 0.000 1.032 263 E CA -0.002 56.467 56.400 0.115 0.000 0.889 263 E CB 0.963 30.703 29.700 0.066 0.000 0.984 263 E HN 0.406 nan 8.360 nan 0.000 0.425 264 I N -1.156 119.472 120.570 0.097 0.000 2.969 264 I HA 0.385 4.555 4.170 -0.000 0.000 0.307 264 I C -0.409 175.743 176.117 0.058 0.000 1.149 264 I CA -1.145 60.192 61.300 0.063 0.000 1.008 264 I CB 1.905 39.933 38.000 0.046 0.000 1.232 264 I HN 0.279 nan 8.210 nan 0.000 0.435 265 N N 3.097 121.824 118.700 0.045 0.000 2.407 265 N HA 0.060 4.800 4.740 -0.000 0.000 0.250 265 N C -0.465 175.074 175.510 0.048 0.000 1.236 265 N CA -0.004 53.074 53.050 0.046 0.000 0.879 265 N CB 0.376 38.887 38.487 0.041 0.000 1.088 265 N HN 0.572 nan 8.380 nan 0.000 0.450 266 N N 0.414 119.148 118.700 0.057 0.000 2.408 266 N HA 0.237 4.977 4.740 -0.000 0.000 0.260 266 N C -0.671 174.878 175.510 0.065 0.000 1.242 266 N CA 0.346 53.434 53.050 0.063 0.000 0.959 266 N CB 1.074 39.606 38.487 0.076 0.000 1.201 266 N HN 0.420 nan 8.380 nan 0.000 0.511 267 T N 0.154 114.749 114.554 0.069 0.000 2.893 267 T HA 0.347 4.697 4.350 -0.000 0.000 0.291 267 T C -1.178 173.573 174.700 0.085 0.000 1.028 267 T CA -0.691 61.448 62.100 0.064 0.000 0.995 267 T CB 1.801 70.688 68.868 0.033 0.000 1.051 267 T HN 0.279 nan 8.240 nan 0.000 0.470 268 D N 1.569 122.015 120.400 0.076 0.000 2.787 268 D HA 0.522 5.162 4.640 -0.000 0.000 0.246 268 D C -1.380 174.907 176.300 -0.022 0.000 1.150 268 D CA -0.497 53.539 54.000 0.060 0.000 0.864 268 D CB 2.013 42.906 40.800 0.154 0.000 1.481 268 D HN 0.273 nan 8.370 nan 0.000 0.509 269 L N 4.133 125.290 121.223 -0.110 0.000 2.345 269 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 269 L C -1.130 175.611 176.870 -0.215 0.000 0.999 269 L CA -0.403 54.355 54.840 -0.136 0.000 0.849 269 L CB 0.760 42.738 42.059 -0.136 0.000 1.220 269 L HN 0.361 nan 8.230 nan 0.000 0.422 270 I N 4.052 124.506 120.570 -0.194 0.000 2.301 270 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 270 I C -0.050 175.851 176.117 -0.360 0.000 1.046 270 I CA -0.129 61.027 61.300 -0.240 0.000 1.282 270 I CB 0.642 38.589 38.000 -0.088 0.000 1.409 270 I HN 0.567 nan 8.210 nan 0.000 0.484 271 S N 6.410 121.903 115.700 -0.345 0.000 2.433 271 S HA 0.419 4.889 4.470 -0.000 0.000 0.310 271 S C -0.309 174.078 174.600 -0.355 0.000 1.097 271 S CA -0.854 57.117 58.200 -0.382 0.000 1.103 271 S CB 1.255 64.278 63.200 -0.296 0.000 0.992 271 S HN 0.498 nan 8.310 nan 0.000 0.469 272 E N 1.947 121.898 120.200 -0.415 0.000 2.227 272 E HA 0.399 4.749 4.350 -0.000 0.000 0.268 272 E C -0.902 175.462 176.600 -0.395 0.000 0.907 272 E CA -0.818 55.358 56.400 -0.373 0.000 0.786 272 E CB 1.967 31.513 29.700 -0.255 0.000 1.191 272 E HN 0.393 nan 8.360 nan 0.000 0.411 273 K N 2.461 122.588 120.400 -0.454 0.000 2.450 273 K HA 0.386 4.706 4.320 -0.000 0.000 0.257 273 K C -1.469 174.907 176.600 -0.373 0.000 0.953 273 K CA -0.493 55.588 56.287 -0.343 0.000 0.844 273 K CB 1.105 33.441 32.500 -0.273 0.000 1.103 273 K HN 0.377 nan 8.250 nan 0.000 0.429 274 Y N 0.881 121.186 120.300 0.009 0.000 2.485 274 Y HA 0.329 4.878 4.550 -0.000 0.000 0.345 274 Y C -0.537 175.406 175.900 0.073 0.000 0.998 274 Y CA -0.905 57.268 58.100 0.122 0.000 1.059 274 Y CB 1.254 39.892 38.460 0.296 0.000 1.234 274 Y HN 0.392 nan 8.280 nan 0.000 0.461 275 Y N 1.837 122.358 120.300 0.368 0.000 2.326 275 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 275 Y C 0.006 176.081 175.900 0.292 0.000 1.023 275 Y CA -0.846 57.420 58.100 0.276 0.000 1.143 275 Y CB 1.031 39.630 38.460 0.231 0.000 1.183 275 Y HN 0.328 nan 8.280 nan 0.000 0.485 276 V N 3.294 123.423 119.914 0.358 0.000 2.864 276 V HA 0.713 4.833 4.120 -0.000 0.000 0.314 276 V C -0.716 175.493 176.094 0.193 0.000 1.073 276 V CA -1.385 61.082 62.300 0.277 0.000 0.956 276 V CB 1.876 33.845 31.823 0.243 0.000 1.023 276 V HN 0.629 nan 8.190 nan 0.000 0.435 277 L N -0.538 120.748 121.223 0.105 0.000 2.333 277 L HA 0.666 5.006 4.340 -0.000 0.000 0.280 277 L C 0.043 176.664 176.870 -0.416 0.000 1.004 277 L CA -0.790 53.982 54.840 -0.113 0.000 0.820 277 L CB 1.716 43.678 42.059 -0.161 0.000 1.247 277 L HN 0.628 nan 8.230 nan 0.000 0.416 278 K N 3.223 123.174 120.400 -0.748 0.000 2.319 278 K HA -0.054 4.266 4.320 -0.000 0.000 0.277 278 K C -0.079 176.143 176.600 -0.630 0.000 1.111 278 K CA 0.024 55.534 56.287 -1.294 0.000 1.093 278 K CB 0.351 32.375 32.500 -0.794 0.000 0.910 278 K HN 0.657 nan 8.250 nan 0.000 0.452 279 K N 2.932 123.021 120.400 -0.519 0.000 2.264 279 K HA -0.100 4.220 4.320 -0.000 0.000 0.262 279 K C -0.118 176.375 176.600 -0.178 0.000 1.247 279 K CA 0.472 56.619 56.287 -0.233 0.000 1.248 279 K CB -0.523 31.906 32.500 -0.118 0.000 0.825 279 K HN 0.670 nan 8.250 nan 0.000 0.468 280 G N 0.000 108.707 108.800 -0.155 0.000 5.446 280 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 280 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 280 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 280 G HN 0.000 nan 8.290 nan 0.000 0.925