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 2xcm_1_D DATA FIRST_RESID 150 DATA SEQUENCE AKYRHEYYQK PEEVVVTVFA KGIPKQNVNI DFGEQILSVV IEVPGEDAYY DATA SEQUENCE LQPRLFGKII PDKCKYEVLS TKIEICLAKA DIITWASLEH GK 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 150 A HA 0.000 nan 4.320 nan 0.000 0.244 150 A C 0.000 177.595 177.584 0.018 0.000 1.274 150 A CA 0.000 52.081 52.037 0.073 0.000 0.836 150 A CB 0.000 19.009 19.000 0.016 0.000 0.831 151 K N 0.119 120.503 120.400 -0.027 0.000 2.002 151 K HA 0.044 4.364 4.320 -0.000 0.000 0.209 151 K C 0.036 176.336 176.600 -0.501 0.000 1.048 151 K CA 1.692 57.780 56.287 -0.333 0.000 0.930 151 K CB -0.352 31.834 32.500 -0.524 0.000 0.714 151 K HN 0.538 nan 8.250 nan 0.000 0.438 152 Y N 0.763 120.963 120.300 -0.168 0.000 2.446 152 Y HA 0.380 4.930 4.550 -0.000 0.000 0.345 152 Y C 0.075 176.002 175.900 0.045 0.000 0.984 152 Y CA -1.599 56.398 58.100 -0.173 0.000 1.058 152 Y CB 1.372 39.561 38.460 -0.452 0.000 1.220 152 Y HN -0.073 nan 8.280 nan 0.000 0.455 153 R N 2.670 123.343 120.500 0.290 0.000 2.543 153 R HA 0.500 4.840 4.340 -0.000 0.000 0.268 153 R C -0.914 175.645 176.300 0.430 0.000 1.067 153 R CA -0.598 55.687 56.100 0.309 0.000 1.142 153 R CB 0.952 31.366 30.300 0.190 0.000 1.110 153 R HN 0.872 nan 8.270 nan 0.000 0.549 154 H N -1.142 118.095 119.070 0.279 0.000 2.946 154 H HA 0.562 5.118 4.556 -0.000 0.000 0.365 154 H C -1.291 174.201 175.328 0.273 0.000 1.197 154 H CA -1.004 55.192 56.048 0.247 0.000 1.131 154 H CB 2.142 32.020 29.762 0.192 0.000 1.849 154 H HN 0.809 nan 8.280 nan 0.000 0.555 155 E N 0.345 120.694 120.200 0.247 0.000 2.429 155 E HA 0.394 4.744 4.350 -0.000 0.000 0.276 155 E C -1.672 175.094 176.600 0.278 0.000 0.953 155 E CA -1.004 55.516 56.400 0.201 0.000 0.787 155 E CB 3.276 33.143 29.700 0.278 0.000 1.307 155 E HN 0.624 nan 8.360 nan 0.000 0.458 156 Y N -0.867 119.503 120.300 0.117 0.000 2.562 156 Y HA 0.675 5.225 4.550 -0.000 0.000 0.345 156 Y C -1.492 174.475 175.900 0.112 0.000 1.045 156 Y CA -1.144 56.988 58.100 0.055 0.000 1.028 156 Y CB 0.840 39.316 38.460 0.026 0.000 1.297 156 Y HN 0.588 nan 8.280 nan 0.000 0.463 157 Y N 0.305 120.621 120.300 0.028 0.000 2.665 157 Y HA 0.819 5.369 4.550 -0.000 0.000 0.336 157 Y C -1.234 174.705 175.900 0.066 0.000 1.085 157 Y CA -1.275 56.798 58.100 -0.044 0.000 1.096 157 Y CB 1.662 40.088 38.460 -0.057 0.000 1.301 157 Y HN 0.856 nan 8.280 nan 0.000 0.493 158 Q N 0.639 120.554 119.800 0.192 0.000 2.511 158 Q HA 0.668 5.008 4.340 -0.000 0.000 0.289 158 Q C -1.943 174.109 176.000 0.087 0.000 1.021 158 Q CA -1.256 54.557 55.803 0.017 0.000 0.785 158 Q CB 3.240 31.931 28.738 -0.079 0.000 1.472 158 Q HN 0.809 nan 8.270 nan 0.000 0.411 159 K N 0.221 120.622 120.400 0.001 0.000 2.331 159 K HA 0.431 4.751 4.320 -0.000 0.000 0.238 159 K C -2.155 174.430 176.600 -0.024 0.000 1.058 159 K CA -2.260 54.037 56.287 0.017 0.000 0.871 159 K CB 1.404 33.922 32.500 0.029 0.000 1.292 159 K HN 0.263 nan 8.250 nan 0.000 0.470 160 P HA -0.214 nan 4.420 nan 0.000 0.218 160 P C 0.499 177.793 177.300 -0.011 0.000 1.148 160 P CA 1.404 64.505 63.100 0.003 0.000 0.822 160 P CB 0.273 31.982 31.700 0.015 0.000 0.784 161 E N -0.258 119.924 120.200 -0.029 0.000 2.583 161 E HA 0.079 4.429 4.350 -0.000 0.000 0.213 161 E C 0.025 176.575 176.600 -0.083 0.000 0.989 161 E CA 0.042 56.422 56.400 -0.034 0.000 0.991 161 E CB 0.137 29.827 29.700 -0.016 0.000 1.040 161 E HN 0.351 nan 8.360 nan 0.000 0.481 162 E N -0.225 119.890 120.200 -0.142 0.000 2.380 162 E HA 0.379 4.729 4.350 -0.000 0.000 0.281 162 E C -1.765 174.645 176.600 -0.318 0.000 0.999 162 E CA -0.835 55.441 56.400 -0.207 0.000 0.800 162 E CB 1.951 31.567 29.700 -0.140 0.000 1.228 162 E HN -0.087 nan 8.360 nan 0.000 0.436 163 V N 2.576 122.240 119.914 -0.417 0.000 2.417 163 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 163 V C -0.414 175.464 176.094 -0.361 0.000 1.024 163 V CA -0.769 61.251 62.300 -0.466 0.000 0.861 163 V CB 1.583 32.966 31.823 -0.732 0.000 0.985 163 V HN 0.557 nan 8.190 nan 0.000 0.436 164 V N 5.839 125.467 119.914 -0.476 0.000 2.347 164 V HA 0.413 4.533 4.120 -0.000 0.000 0.280 164 V C -0.065 175.855 176.094 -0.290 0.000 1.021 164 V CA -0.527 61.466 62.300 -0.511 0.000 0.847 164 V CB 1.620 32.808 31.823 -1.059 0.000 0.990 164 V HN 0.611 nan 8.190 nan 0.000 0.444 165 V N 4.151 124.006 119.914 -0.097 0.000 2.427 165 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 165 V C 0.368 176.460 176.094 -0.003 0.000 1.034 165 V CA -0.194 62.127 62.300 0.035 0.000 0.893 165 V CB 1.949 33.817 31.823 0.076 0.000 0.982 165 V HN 0.905 nan 8.190 nan 0.000 0.452 166 T N 4.297 118.844 114.554 -0.012 0.000 2.786 166 T HA 0.485 4.835 4.350 -0.000 0.000 0.283 166 T C -0.382 174.158 174.700 -0.266 0.000 0.992 166 T CA -0.326 61.645 62.100 -0.214 0.000 0.954 166 T CB 1.474 70.101 68.868 -0.402 0.000 0.934 166 T HN 0.341 nan 8.240 nan 0.000 0.440 167 V N 4.615 124.379 119.914 -0.249 0.000 2.350 167 V HA 0.367 4.487 4.120 -0.000 0.000 0.276 167 V C -0.440 175.458 176.094 -0.326 0.000 1.028 167 V CA -0.741 61.460 62.300 -0.164 0.000 0.860 167 V CB 0.280 32.055 31.823 -0.080 0.000 0.990 167 V HN 0.837 nan 8.190 nan 0.000 0.453 168 F N 4.100 124.038 119.950 -0.020 0.000 2.515 168 F HA 0.592 5.119 4.527 -0.000 0.000 0.353 168 F C 0.760 176.458 175.800 -0.171 0.000 1.213 168 F CA -0.080 57.887 58.000 -0.055 0.000 1.194 168 F CB 0.529 39.536 39.000 0.012 0.000 1.488 168 F HN 0.539 nan 8.300 nan 0.000 0.619 169 A N 3.522 126.194 122.820 -0.247 0.000 2.357 169 A HA 0.501 4.821 4.320 -0.000 0.000 0.295 169 A C 0.412 177.840 177.584 -0.260 0.000 1.121 169 A CA -0.798 50.879 52.037 -0.600 0.000 0.742 169 A CB 1.106 19.220 19.000 -1.476 0.000 1.181 169 A HN 0.686 nan 8.150 nan 0.000 0.454 170 K N 2.101 122.441 120.400 -0.100 0.000 1.995 170 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 170 K C 1.417 178.002 176.600 -0.025 0.000 1.041 170 K CA 1.376 57.649 56.287 -0.023 0.000 0.942 170 K CB 0.135 32.651 32.500 0.027 0.000 0.731 170 K HN 0.676 nan 8.250 nan 0.000 0.439 171 G N 0.940 109.736 108.800 -0.007 0.000 3.678 171 G HA2 0.239 4.199 3.960 -0.000 0.000 0.287 171 G HA3 0.239 4.199 3.960 -0.000 0.000 0.287 171 G C -0.431 174.469 174.900 0.001 0.000 1.280 171 G CA -0.305 44.798 45.100 0.005 0.000 1.118 171 G HN 0.007 nan 8.290 nan 0.000 0.563 172 I N 1.762 122.317 120.570 -0.025 0.000 2.312 172 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 172 I C -1.992 174.126 176.117 0.002 0.000 1.031 172 I CA -2.168 59.121 61.300 -0.018 0.000 1.293 172 I CB 1.610 39.569 38.000 -0.068 0.000 1.403 172 I HN -0.046 nan 8.210 nan 0.000 0.484 173 P HA 0.032 nan 4.420 nan 0.000 0.267 173 P C 0.690 178.010 177.300 0.033 0.000 1.205 173 P CA -0.300 62.815 63.100 0.024 0.000 0.765 173 P CB 0.611 32.328 31.700 0.028 0.000 0.828 174 K N 4.124 124.547 120.400 0.038 0.000 2.107 174 K HA -0.296 4.024 4.320 -0.000 0.000 0.211 174 K C 1.691 178.333 176.600 0.070 0.000 1.049 174 K CA 1.801 58.124 56.287 0.060 0.000 0.927 174 K CB -0.124 32.405 32.500 0.047 0.000 0.714 174 K HN 0.486 nan 8.250 nan 0.000 0.452 175 Q N -0.026 119.805 119.800 0.051 0.000 2.364 175 Q HA -0.135 4.205 4.340 -0.000 0.000 0.207 175 Q C 0.548 176.575 176.000 0.046 0.000 0.970 175 Q CA 1.289 57.121 55.803 0.048 0.000 0.888 175 Q CB -0.250 28.510 28.738 0.036 0.000 0.951 175 Q HN 0.367 nan 8.270 nan 0.000 0.469 176 N N 0.612 119.339 118.700 0.046 0.000 2.461 176 N HA 0.082 4.822 4.740 -0.000 0.000 0.188 176 N C -0.562 174.976 175.510 0.046 0.000 1.134 176 N CA 0.152 53.230 53.050 0.047 0.000 0.878 176 N CB 0.686 39.205 38.487 0.052 0.000 0.972 176 N HN 0.026 nan 8.380 nan 0.000 0.456 177 V N 1.682 121.623 119.914 0.044 0.000 2.328 177 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 177 V C 0.041 176.122 176.094 -0.022 0.000 1.021 177 V CA -0.998 61.311 62.300 0.015 0.000 0.838 177 V CB 1.340 33.187 31.823 0.040 0.000 0.999 177 V HN 0.177 nan 8.190 nan 0.000 0.447 178 N N 6.248 124.907 118.700 -0.068 0.000 2.476 178 N HA 0.539 5.279 4.740 -0.000 0.000 0.257 178 N C -1.282 174.090 175.510 -0.231 0.000 0.970 178 N CA -0.427 52.559 53.050 -0.107 0.000 0.938 178 N CB 1.100 39.551 38.487 -0.061 0.000 1.144 178 N HN 0.574 nan 8.380 nan 0.000 0.500 179 I N 1.801 122.145 120.570 -0.378 0.000 2.569 179 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 179 I C -0.809 174.968 176.117 -0.566 0.000 1.028 179 I CA -0.745 60.206 61.300 -0.581 0.000 1.082 179 I CB 2.107 39.499 38.000 -1.014 0.000 1.264 179 I HN 0.423 nan 8.210 nan 0.000 0.429 180 D N 4.616 124.611 120.400 -0.675 0.000 2.753 180 D HA 0.493 5.133 4.640 -0.000 0.000 0.224 180 D C -1.628 174.292 176.300 -0.634 0.000 1.213 180 D CA -0.226 53.444 54.000 -0.549 0.000 0.833 180 D CB 2.270 42.932 40.800 -0.230 0.000 1.607 180 D HN 0.086 nan 8.370 nan 0.000 0.463 181 F N 0.644 120.597 119.950 0.004 0.000 2.507 181 F HA 0.681 5.208 4.527 -0.000 0.000 0.325 181 F C 1.073 176.881 175.800 0.013 0.000 1.116 181 F CA -0.580 57.428 58.000 0.014 0.000 0.930 181 F CB 2.300 41.319 39.000 0.030 0.000 1.146 181 F HN 0.245 nan 8.300 nan 0.000 0.447 182 G N 1.058 109.963 108.800 0.175 0.000 2.887 182 G HA2 0.327 4.287 3.960 -0.000 0.000 0.277 182 G HA3 0.327 4.287 3.960 -0.000 0.000 0.277 182 G C 0.361 175.320 174.900 0.099 0.000 1.346 182 G CA -0.490 44.671 45.100 0.102 0.000 1.058 182 G HN 0.475 nan 8.290 nan 0.000 0.535 183 E N -0.789 119.443 120.200 0.055 0.000 2.153 183 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 183 E C 1.238 177.862 176.600 0.040 0.000 0.988 183 E CA 1.189 57.613 56.400 0.041 0.000 0.811 183 E CB 0.287 29.994 29.700 0.012 0.000 0.746 183 E HN 0.578 nan 8.360 nan 0.000 0.466 184 Q N -0.317 119.498 119.800 0.024 0.000 2.155 184 Q HA 0.358 4.698 4.340 -0.000 0.000 0.278 184 Q C -1.110 174.895 176.000 0.010 0.000 0.851 184 Q CA -0.058 55.746 55.803 0.001 0.000 1.052 184 Q CB 0.482 29.175 28.738 -0.073 0.000 1.307 184 Q HN 0.076 nan 8.270 nan 0.000 0.403 185 I N 0.258 120.863 120.570 0.058 0.000 2.841 185 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 185 I C -2.239 173.932 176.117 0.089 0.000 1.304 185 I CA -1.186 60.144 61.300 0.050 0.000 1.019 185 I CB 1.989 39.994 38.000 0.008 0.000 1.282 185 I HN 0.203 nan 8.210 nan 0.000 0.432 186 L N 5.847 127.109 121.223 0.064 0.000 2.346 186 L HA 0.679 5.019 4.340 -0.000 0.000 0.276 186 L C -1.077 175.752 176.870 -0.067 0.000 1.006 186 L CA 0.162 55.021 54.840 0.031 0.000 0.817 186 L CB 1.929 44.034 42.059 0.076 0.000 1.272 186 L HN 0.520 nan 8.230 nan 0.000 0.421 187 S N 3.814 119.410 115.700 -0.173 0.000 2.596 187 S HA 0.794 5.264 4.470 -0.000 0.000 0.318 187 S C -1.387 173.079 174.600 -0.223 0.000 1.097 187 S CA -0.472 57.626 58.200 -0.170 0.000 1.080 187 S CB 0.845 63.946 63.200 -0.165 0.000 0.991 187 S HN 0.481 nan 8.310 nan 0.000 0.471 188 V N 5.886 125.710 119.914 -0.150 0.000 2.443 188 V HA 0.560 4.680 4.120 -0.000 0.000 0.293 188 V C -0.720 175.344 176.094 -0.050 0.000 1.021 188 V CA -0.631 61.593 62.300 -0.128 0.000 0.848 188 V CB 1.678 33.461 31.823 -0.067 0.000 0.998 188 V HN 0.690 nan 8.190 nan 0.000 0.424 189 V N 6.520 126.417 119.914 -0.029 0.000 2.531 189 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 189 V C -0.412 175.742 176.094 0.100 0.000 1.034 189 V CA -0.395 61.932 62.300 0.045 0.000 0.865 189 V CB 2.021 33.841 31.823 -0.006 0.000 0.995 189 V HN 0.715 nan 8.190 nan 0.000 0.424 190 I N 3.233 123.939 120.570 0.226 0.000 2.418 190 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 190 I C -0.282 175.963 176.117 0.212 0.000 1.008 190 I CA -0.670 60.767 61.300 0.229 0.000 1.104 190 I CB 2.187 40.387 38.000 0.333 0.000 1.264 190 I HN 0.544 nan 8.210 nan 0.000 0.438 191 E N 5.325 125.606 120.200 0.134 0.000 2.259 191 E HA 0.351 4.701 4.350 -0.000 0.000 0.281 191 E C -1.162 175.507 176.600 0.116 0.000 1.037 191 E CA -0.160 56.305 56.400 0.108 0.000 0.854 191 E CB 1.083 30.824 29.700 0.068 0.000 1.051 191 E HN 0.308 nan 8.360 nan 0.000 0.409 192 V N 7.195 127.174 119.914 0.109 0.000 2.376 192 V HA 0.224 4.344 4.120 -0.000 0.000 0.287 192 V C -1.712 174.421 176.094 0.066 0.000 1.015 192 V CA -1.548 60.810 62.300 0.098 0.000 0.834 192 V CB 1.264 33.149 31.823 0.103 0.000 1.001 192 V HN 0.715 nan 8.190 nan 0.000 0.428 193 P HA -0.213 nan 4.420 nan 0.000 0.221 193 P C 1.475 178.796 177.300 0.035 0.000 1.160 193 P CA 2.186 65.311 63.100 0.041 0.000 0.933 193 P CB 0.205 31.928 31.700 0.038 0.000 0.793 194 G N -1.827 106.993 108.800 0.034 0.000 3.088 194 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 194 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 194 G C 0.225 175.140 174.900 0.026 0.000 1.159 194 G CA -0.099 45.017 45.100 0.026 0.000 0.760 194 G HN 0.401 nan 8.290 nan 0.000 0.550 195 E N -0.125 120.094 120.200 0.032 0.000 2.446 195 E HA 0.287 4.637 4.350 -0.000 0.000 0.267 195 E C -1.493 175.132 176.600 0.041 0.000 0.955 195 E CA -1.022 55.396 56.400 0.030 0.000 0.842 195 E CB 0.692 30.406 29.700 0.023 0.000 1.504 195 E HN -0.122 nan 8.360 nan 0.000 0.438 196 D N 0.351 120.777 120.400 0.043 0.000 2.399 196 D HA 0.257 4.897 4.640 -0.000 0.000 0.241 196 D C -0.323 176.033 176.300 0.093 0.000 1.133 196 D CA 0.176 54.213 54.000 0.061 0.000 0.890 196 D CB 1.111 41.950 40.800 0.065 0.000 1.201 196 D HN 0.509 nan 8.370 nan 0.000 0.432 197 A N 2.206 125.093 122.820 0.112 0.000 2.401 197 A HA 0.119 4.439 4.320 -0.000 0.000 0.259 197 A C -0.508 177.227 177.584 0.251 0.000 1.103 197 A CA -0.320 51.813 52.037 0.160 0.000 0.789 197 A CB 0.107 19.176 19.000 0.116 0.000 1.035 197 A HN 0.567 nan 8.150 nan 0.000 0.491 198 Y N 3.146 123.528 120.300 0.137 0.000 2.359 198 Y HA 0.464 5.014 4.550 -0.000 0.000 0.330 198 Y C -0.609 175.417 175.900 0.209 0.000 1.143 198 Y CA -0.077 58.092 58.100 0.116 0.000 1.318 198 Y CB 0.453 38.982 38.460 0.116 0.000 1.234 198 Y HN 0.685 nan 8.280 nan 0.000 0.522 199 Y N 5.027 124.912 120.300 -0.691 0.000 2.504 199 Y HA 0.647 5.197 4.550 -0.000 0.000 0.344 199 Y C -2.377 173.056 175.900 -0.778 0.000 1.023 199 Y CA -2.125 55.612 58.100 -0.606 0.000 1.020 199 Y CB 1.063 39.358 38.460 -0.275 0.000 1.282 199 Y HN 0.659 nan 8.280 nan 0.000 0.454 200 L N 4.005 124.930 121.223 -0.497 0.000 2.406 200 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 200 L C -1.265 175.511 176.870 -0.156 0.000 0.982 200 L CA -0.354 54.266 54.840 -0.366 0.000 0.843 200 L CB 1.890 43.761 42.059 -0.312 0.000 1.225 200 L HN 0.873 nan 8.230 nan 0.000 0.412 201 Q N 6.142 125.895 119.800 -0.079 0.000 3.048 201 Q HA 0.355 4.695 4.340 -0.000 0.000 0.337 201 Q C -2.447 173.544 176.000 -0.014 0.000 0.845 201 Q CA -1.516 54.270 55.803 -0.028 0.000 0.942 201 Q CB 1.052 29.802 28.738 0.020 0.000 1.454 201 Q HN 0.494 nan 8.270 nan 0.000 0.392 202 P HA 0.132 nan 4.420 nan 0.000 0.275 202 P C -0.367 176.948 177.300 0.026 0.000 1.227 202 P CA -0.280 62.828 63.100 0.015 0.000 0.781 202 P CB 1.006 32.724 31.700 0.030 0.000 0.906 203 R N 1.597 122.112 120.500 0.024 0.000 2.491 203 R HA 0.319 4.659 4.340 -0.000 0.000 0.283 203 R C 0.195 176.524 176.300 0.049 0.000 1.072 203 R CA -0.356 55.748 56.100 0.006 0.000 1.048 203 R CB 0.039 30.313 30.300 -0.042 0.000 0.983 203 R HN 0.471 nan 8.270 nan 0.000 0.450 204 L N 2.672 123.907 121.223 0.020 0.000 2.360 204 L HA 0.226 4.566 4.340 -0.000 0.000 0.271 204 L C 1.193 177.973 176.870 -0.149 0.000 1.057 204 L CA -0.436 54.409 54.840 0.008 0.000 0.803 204 L CB 0.580 42.687 42.059 0.080 0.000 1.207 204 L HN 0.615 nan 8.230 nan 0.000 0.445 205 F N 0.820 120.481 119.950 -0.482 0.000 2.161 205 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 205 F C 1.110 176.358 175.800 -0.920 0.000 1.089 205 F CA 1.218 58.842 58.000 -0.625 0.000 1.282 205 F CB 0.160 38.807 39.000 -0.588 0.000 1.010 205 F HN 0.401 nan 8.300 nan 0.000 0.485 206 G N -0.171 107.701 108.800 -1.547 0.000 2.630 206 G HA2 0.380 4.340 3.960 -0.000 0.000 0.296 206 G HA3 0.380 4.340 3.960 -0.000 0.000 0.296 206 G C -1.364 173.332 174.900 -0.339 0.000 1.285 206 G CA -0.921 43.594 45.100 -0.974 0.000 0.958 206 G HN -0.011 nan 8.290 nan 0.000 0.479 207 K N -0.309 120.055 120.400 -0.061 0.000 2.185 207 K HA 0.467 4.787 4.320 -0.000 0.000 0.271 207 K C 0.015 176.739 176.600 0.207 0.000 1.013 207 K CA -0.063 56.258 56.287 0.057 0.000 0.943 207 K CB 1.418 33.931 32.500 0.022 0.000 0.998 207 K HN 0.526 nan 8.250 nan 0.000 0.468 208 I N -1.829 118.844 120.570 0.171 0.000 3.206 208 I HA 0.449 4.619 4.170 -0.000 0.000 0.313 208 I C -0.673 175.489 176.117 0.074 0.000 1.103 208 I CA -1.268 60.128 61.300 0.159 0.000 0.985 208 I CB 1.493 39.600 38.000 0.178 0.000 1.240 208 I HN 0.232 nan 8.210 nan 0.000 0.464 209 I N 2.955 123.539 120.570 0.024 0.000 2.361 209 I HA 0.320 4.490 4.170 -0.000 0.000 0.282 209 I C -1.933 174.155 176.117 -0.047 0.000 1.075 209 I CA -2.572 58.726 61.300 -0.004 0.000 1.205 209 I CB 0.111 38.101 38.000 -0.016 0.000 1.406 209 I HN 0.427 nan 8.210 nan 0.000 0.481 210 P HA -0.139 nan 4.420 nan 0.000 0.216 210 P C 0.915 178.187 177.300 -0.047 0.000 1.150 210 P CA 1.335 64.436 63.100 0.002 0.000 0.843 210 P CB 0.414 32.179 31.700 0.109 0.000 0.787 211 D N -0.842 119.548 120.400 -0.018 0.000 2.264 211 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 211 D C 1.459 177.725 176.300 -0.056 0.000 0.966 211 D CA 1.036 55.028 54.000 -0.013 0.000 0.864 211 D CB -0.209 40.592 40.800 0.001 0.000 0.933 211 D HN 0.291 nan 8.370 nan 0.000 0.499 212 K N -0.286 120.054 120.400 -0.100 0.000 2.358 212 K HA 0.124 4.444 4.320 -0.000 0.000 0.197 212 K C 0.248 176.728 176.600 -0.201 0.000 1.025 212 K CA -0.131 56.087 56.287 -0.114 0.000 1.104 212 K CB 0.762 33.213 32.500 -0.082 0.000 0.855 212 K HN 0.081 nan 8.250 nan 0.000 0.531 213 C N 2.530 121.605 119.300 -0.375 0.000 2.605 213 C HA 0.293 4.753 4.460 -0.000 0.000 0.404 213 C C 0.436 175.140 174.990 -0.477 0.000 1.284 213 C CA -0.461 58.152 59.018 -0.674 0.000 2.199 213 C CB 0.016 26.785 27.740 -1.617 0.000 2.647 213 C HN 0.211 nan 8.230 nan 0.000 0.604 214 K N 1.349 121.601 120.400 -0.246 0.000 2.482 214 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 214 K C -1.026 175.733 176.600 0.265 0.000 0.969 214 K CA -0.422 55.883 56.287 0.030 0.000 0.842 214 K CB 2.096 34.577 32.500 -0.032 0.000 1.359 214 K HN 0.824 nan 8.250 nan 0.000 0.441 215 Y N -1.970 118.411 120.300 0.135 0.000 2.644 215 Y HA 0.707 5.257 4.550 0.000 0.000 0.338 215 Y C -1.063 174.869 175.900 0.053 0.000 1.119 215 Y CA -1.111 57.053 58.100 0.106 0.000 1.060 215 Y CB 1.781 40.328 38.460 0.145 0.000 1.294 215 Y HN 0.581 nan 8.280 nan 0.000 0.472 216 E N 1.175 121.427 120.200 0.086 0.000 2.304 216 E HA 0.549 4.899 4.350 -0.000 0.000 0.277 216 E C -2.072 174.582 176.600 0.089 0.000 0.898 216 E CA -0.952 55.432 56.400 -0.027 0.000 0.764 216 E CB 2.518 32.198 29.700 -0.034 0.000 1.216 216 E HN 0.687 nan 8.360 nan 0.000 0.419 217 V N 5.969 125.927 119.914 0.073 0.000 2.389 217 V HA 0.264 4.384 4.120 -0.000 0.000 0.264 217 V C 0.458 176.565 176.094 0.022 0.000 1.049 217 V CA -0.151 62.193 62.300 0.073 0.000 0.932 217 V CB 0.263 32.141 31.823 0.091 0.000 1.011 217 V HN 0.620 nan 8.190 nan 0.000 0.475 218 L N 2.911 124.139 121.223 0.008 0.000 2.492 218 L HA 0.417 4.757 4.340 -0.000 0.000 0.263 218 L C 1.758 178.628 176.870 -0.001 0.000 1.062 218 L CA -0.239 54.603 54.840 0.003 0.000 0.817 218 L CB 1.021 43.083 42.059 0.005 0.000 1.441 218 L HN 0.566 nan 8.230 nan 0.000 0.493 219 S N -1.110 114.594 115.700 0.005 0.000 2.406 219 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 219 S C 1.523 176.127 174.600 0.007 0.000 1.020 219 S CA 1.943 60.147 58.200 0.007 0.000 0.965 219 S CB -0.004 63.203 63.200 0.012 0.000 0.798 219 S HN 0.793 nan 8.310 nan 0.000 0.488 220 T N 0.042 114.606 114.554 0.017 0.000 2.985 220 T HA 0.331 4.681 4.350 -0.000 0.000 0.254 220 T C -0.150 174.572 174.700 0.036 0.000 1.021 220 T CA -0.111 62.013 62.100 0.039 0.000 0.957 220 T CB -0.100 68.812 68.868 0.073 0.000 1.047 220 T HN 0.642 nan 8.240 nan 0.000 0.511 221 K N -0.148 120.240 120.400 -0.020 0.000 2.672 221 K HA 0.554 4.874 4.320 -0.000 0.000 0.295 221 K C -1.883 174.654 176.600 -0.104 0.000 1.042 221 K CA -1.051 55.176 56.287 -0.099 0.000 0.869 221 K CB 0.672 33.082 32.500 -0.151 0.000 1.541 221 K HN 0.035 nan 8.250 nan 0.000 0.396 222 I N 0.901 121.384 120.570 -0.146 0.000 2.389 222 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 222 I C -0.751 175.330 176.117 -0.060 0.000 0.999 222 I CA -0.520 60.745 61.300 -0.058 0.000 1.129 222 I CB 1.894 39.868 38.000 -0.043 0.000 1.288 222 I HN 0.608 nan 8.210 nan 0.000 0.444 223 E N 7.243 127.448 120.200 0.008 0.000 2.151 223 E HA 0.595 4.945 4.350 -0.000 0.000 0.275 223 E C -1.314 175.340 176.600 0.090 0.000 0.936 223 E CA -0.613 55.796 56.400 0.014 0.000 0.777 223 E CB 1.398 31.109 29.700 0.019 0.000 1.108 223 E HN 0.495 nan 8.360 nan 0.000 0.401 224 I N 4.247 124.859 120.570 0.070 0.000 2.418 224 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 224 I C -0.810 175.338 176.117 0.052 0.000 1.008 224 I CA -0.828 60.559 61.300 0.145 0.000 1.104 224 I CB 1.669 39.767 38.000 0.165 0.000 1.264 224 I HN 0.520 nan 8.210 nan 0.000 0.438 225 C N 7.250 126.570 119.300 0.034 0.000 2.239 225 C HA 0.510 4.970 4.460 -0.000 0.000 0.325 225 C C 0.242 175.151 174.990 -0.135 0.000 1.231 225 C CA -0.640 58.333 59.018 -0.075 0.000 1.652 225 C CB -0.258 27.437 27.740 -0.075 0.000 2.284 225 C HN 0.538 nan 8.230 nan 0.000 0.499 226 L N 3.896 125.029 121.223 -0.151 0.000 2.264 226 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 226 L C 0.645 177.409 176.870 -0.176 0.000 1.044 226 L CA -0.108 54.632 54.840 -0.168 0.000 0.807 226 L CB 0.855 42.860 42.059 -0.089 0.000 1.192 226 L HN 0.726 nan 8.230 nan 0.000 0.425 227 A N 4.509 127.235 122.820 -0.157 0.000 2.302 227 A HA 0.335 4.655 4.320 -0.000 0.000 0.295 227 A C 0.038 177.606 177.584 -0.028 0.000 1.235 227 A CA -0.509 51.467 52.037 -0.101 0.000 0.876 227 A CB -0.034 18.908 19.000 -0.097 0.000 1.133 227 A HN 0.710 nan 8.150 nan 0.000 0.533 228 K N 1.848 122.239 120.400 -0.016 0.000 2.382 228 K HA 0.274 4.594 4.320 -0.000 0.000 0.275 228 K C 1.146 177.815 176.600 0.114 0.000 1.009 228 K CA 0.405 56.760 56.287 0.114 0.000 0.970 228 K CB 0.913 33.476 32.500 0.105 0.000 0.934 228 K HN 0.720 nan 8.250 nan 0.000 0.479 229 A N 3.281 126.197 122.820 0.159 0.000 2.072 229 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 229 A C 0.082 177.724 177.584 0.098 0.000 1.156 229 A CA 1.008 53.105 52.037 0.100 0.000 0.701 229 A CB 0.166 19.218 19.000 0.086 0.000 0.816 229 A HN 0.719 nan 8.150 nan 0.000 0.458 230 D N -1.081 119.406 120.400 0.144 0.000 2.738 230 D HA 0.388 5.028 4.640 -0.000 0.000 0.237 230 D C -0.981 175.411 176.300 0.152 0.000 1.123 230 D CA -0.359 53.717 54.000 0.127 0.000 0.856 230 D CB 1.571 42.443 40.800 0.120 0.000 1.552 230 D HN 0.093 nan 8.370 nan 0.000 0.480 231 I N 2.809 123.445 120.570 0.109 0.000 2.270 231 I HA 0.130 4.300 4.170 -0.000 0.000 0.300 231 I C -0.107 176.086 176.117 0.127 0.000 1.186 231 I CA 0.094 61.454 61.300 0.101 0.000 1.431 231 I CB -0.746 37.292 38.000 0.064 0.000 1.485 231 I HN 0.204 nan 8.210 nan 0.000 0.650 232 I N 0.571 121.255 120.570 0.191 0.000 2.913 232 I HA 0.458 4.628 4.170 -0.000 0.000 0.302 232 I C -0.232 176.058 176.117 0.288 0.000 1.246 232 I CA -0.647 60.787 61.300 0.223 0.000 1.010 232 I CB 1.924 40.077 38.000 0.255 0.000 1.259 232 I HN -0.115 nan 8.210 nan 0.000 0.434 233 T N 3.213 117.903 114.554 0.227 0.000 2.761 233 T HA 0.238 4.588 4.350 -0.000 0.000 0.296 233 T C -0.903 173.970 174.700 0.289 0.000 0.934 233 T CA 0.230 62.452 62.100 0.203 0.000 1.091 233 T CB -0.048 68.886 68.868 0.109 0.000 0.896 233 T HN 0.361 nan 8.240 nan 0.000 0.515 234 W N 1.960 123.201 121.300 -0.098 0.000 2.266 234 W HA 0.482 5.142 4.660 0.000 0.000 0.317 234 W C 1.057 177.198 176.519 -0.629 0.000 1.310 234 W CA -1.584 55.470 57.345 -0.485 0.000 1.207 234 W CB -0.149 29.147 29.460 -0.275 0.000 1.199 234 W HN 0.785 nan 8.180 nan 0.000 0.544 235 A N 2.336 124.573 122.820 -0.971 0.000 2.119 235 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 235 A C 0.741 178.167 177.584 -0.263 0.000 1.152 235 A CA 1.286 53.050 52.037 -0.454 0.000 0.708 235 A CB -0.282 18.511 19.000 -0.345 0.000 0.805 235 A HN 0.498 nan 8.150 nan 0.000 0.460 236 S N -3.010 112.453 115.700 -0.395 0.000 2.672 236 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 236 S C 0.410 174.944 174.600 -0.110 0.000 1.171 236 S CA -0.212 57.953 58.200 -0.059 0.000 0.817 236 S CB 0.316 63.532 63.200 0.026 0.000 1.150 236 S HN 0.106 nan 8.310 nan 0.000 0.478 237 L N 0.470 121.540 121.223 -0.255 0.000 2.068 237 L HA 0.267 4.607 4.340 -0.000 0.000 0.204 237 L C 0.997 177.939 176.870 0.121 0.000 1.076 237 L CA 1.577 56.301 54.840 -0.193 0.000 0.753 237 L CB -0.423 41.458 42.059 -0.296 0.000 0.910 237 L HN 0.982 nan 8.230 nan 0.000 0.439 238 E N -0.647 119.619 120.200 0.109 0.000 2.231 238 E HA 0.035 4.385 4.350 -0.000 0.000 0.277 238 E C -0.731 175.960 176.600 0.152 0.000 0.999 238 E CA -0.608 55.870 56.400 0.130 0.000 0.827 238 E CB 0.956 30.729 29.700 0.121 0.000 1.101 238 E HN 0.220 nan 8.360 nan 0.000 0.393 239 H N 2.585 121.669 119.070 0.024 0.000 2.964 239 H HA 0.195 4.751 4.556 -0.000 0.000 0.328 239 H C 0.295 175.632 175.328 0.016 0.000 1.030 239 H CA 1.766 57.797 56.048 -0.028 0.000 1.445 239 H CB 0.446 30.143 29.762 -0.108 0.000 1.449 239 H HN 0.739 nan 8.280 nan 0.000 0.581 240 G N 4.333 112.886 108.800 -0.411 0.000 2.502 240 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.273 240 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.273 240 G C -0.704 174.189 174.900 -0.012 0.000 1.021 240 G CA 0.406 45.392 45.100 -0.190 0.000 1.333 240 G HN 0.780 nan 8.290 nan 0.000 0.508 241 K N 0.000 120.417 120.400 0.028 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.322 56.287 0.059 0.000 0.838 241 K CB 0.000 32.548 32.500 0.079 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543