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 1zc3_1_D DATA FIRST_RESID 171 DATA SEQUENCE GQYLVYNGDL VEYEADHMAQ LQRVHGFLMN DCLLVATWLP QRRGMYRYNA DATA SEQUENCE LYPLDRLAVV NVKDNPPMKD MFKLLMFPES RIFQAENAKI KREWLEVLEE DATA SEQUENCE TKRALSDKR 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 171 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 171 G C 0.000 175.027 174.900 0.211 0.000 0.946 171 G CA 0.000 45.158 45.100 0.097 0.000 0.502 172 Q N 0.621 120.522 119.800 0.169 0.000 2.361 172 Q HA 0.537 4.877 4.340 -0.000 0.000 0.276 172 Q C -0.859 175.315 176.000 0.291 0.000 1.022 172 Q CA 0.246 56.157 55.803 0.181 0.000 0.898 172 Q CB 0.289 29.076 28.738 0.081 0.000 1.246 172 Q HN 0.804 nan 8.270 nan 0.000 0.410 173 Y N 0.873 121.188 120.300 0.026 0.000 2.713 173 Y HA 0.494 5.044 4.550 -0.000 0.000 0.335 173 Y C -2.082 173.845 175.900 0.044 0.000 1.222 173 Y CA -1.678 56.439 58.100 0.028 0.000 1.061 173 Y CB 0.333 38.807 38.460 0.023 0.000 1.314 173 Y HN 0.457 nan 8.280 nan 0.000 0.453 174 L N 2.521 123.785 121.223 0.068 0.000 2.295 174 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 174 L C 0.137 177.004 176.870 -0.006 0.000 1.079 174 L CA -0.069 54.773 54.840 0.004 0.000 0.830 174 L CB 0.759 42.873 42.059 0.091 0.000 1.200 174 L HN 0.816 nan 8.230 nan 0.000 0.438 175 V N 5.606 125.422 119.914 -0.163 0.000 2.407 175 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 175 V C 0.179 176.325 176.094 0.086 0.000 1.041 175 V CA 0.949 63.211 62.300 -0.064 0.000 1.040 175 V CB -0.725 31.003 31.823 -0.158 0.000 0.671 175 V HN 0.779 nan 8.190 nan 0.000 0.455 176 Y N 0.388 120.604 120.300 -0.140 0.000 2.662 176 Y HA 0.480 5.030 4.550 -0.000 0.000 0.334 176 Y C -1.326 174.416 175.900 -0.263 0.000 1.185 176 Y CA -1.281 56.657 58.100 -0.270 0.000 1.074 176 Y CB 1.378 39.548 38.460 -0.484 0.000 1.330 176 Y HN 0.266 nan 8.280 nan 0.000 0.458 177 N N 2.205 120.395 118.700 -0.849 0.000 2.823 177 N HA 0.739 5.479 4.740 -0.000 0.000 0.251 177 N C -1.385 173.721 175.510 -0.674 0.000 1.392 177 N CA -0.116 52.615 53.050 -0.531 0.000 0.864 177 N CB 1.949 40.303 38.487 -0.222 0.000 1.481 177 N HN 1.202 nan 8.380 nan 0.000 0.508 178 G N 0.148 108.636 108.800 -0.520 0.000 2.340 178 G HA2 0.216 4.176 3.960 -0.000 0.000 0.298 178 G HA3 0.216 4.176 3.960 -0.000 0.000 0.298 178 G C -2.166 172.423 174.900 -0.520 0.000 1.498 178 G CA -0.764 44.109 45.100 -0.378 0.000 0.847 178 G HN 0.576 nan 8.290 nan 0.000 0.594 179 D N -0.006 120.292 120.400 -0.169 0.000 2.304 179 D HA 0.628 5.267 4.640 -0.000 0.000 0.247 179 D C 0.140 176.460 176.300 0.034 0.000 1.089 179 D CA 0.380 54.376 54.000 -0.007 0.000 0.910 179 D CB 1.964 42.878 40.800 0.190 0.000 1.199 179 D HN 0.306 nan 8.370 nan 0.000 0.426 180 L N 0.223 121.436 121.223 -0.017 0.000 2.469 180 L HA 0.425 4.765 4.340 -0.000 0.000 0.256 180 L C -0.838 176.035 176.870 0.006 0.000 1.006 180 L CA -1.147 53.684 54.840 -0.014 0.000 0.832 180 L CB 2.384 44.339 42.059 -0.174 0.000 1.421 180 L HN 0.011 nan 8.230 nan 0.000 0.410 181 V N 0.741 120.689 119.914 0.056 0.000 2.384 181 V HA 0.310 4.430 4.120 -0.000 0.000 0.287 181 V C -0.122 176.008 176.094 0.059 0.000 1.020 181 V CA -0.537 61.769 62.300 0.009 0.000 0.850 181 V CB 1.524 33.360 31.823 0.022 0.000 0.987 181 V HN 0.711 nan 8.190 nan 0.000 0.436 182 E N 3.261 123.430 120.200 -0.051 0.000 2.313 182 E HA 0.480 4.829 4.350 -0.000 0.000 0.272 182 E C -1.714 174.699 176.600 -0.311 0.000 1.038 182 E CA -0.353 55.958 56.400 -0.147 0.000 0.863 182 E CB 1.027 30.659 29.700 -0.113 0.000 1.060 182 E HN 0.601 nan 8.360 nan 0.000 0.402 183 Y N 0.775 120.887 120.300 -0.313 0.000 2.545 183 Y HA 0.184 4.734 4.550 -0.000 0.000 0.348 183 Y C -0.116 175.649 175.900 -0.225 0.000 1.002 183 Y CA -0.944 57.026 58.100 -0.217 0.000 1.039 183 Y CB 1.686 40.032 38.460 -0.190 0.000 1.271 183 Y HN 0.426 nan 8.280 nan 0.000 0.467 184 E N 1.507 121.712 120.200 0.009 0.000 2.223 184 E HA 0.300 4.649 4.350 -0.000 0.000 0.282 184 E C 0.370 176.966 176.600 -0.006 0.000 1.046 184 E CA 0.258 56.647 56.400 -0.018 0.000 0.857 184 E CB 1.681 31.390 29.700 0.015 0.000 1.055 184 E HN 0.904 nan 8.360 nan 0.000 0.409 185 A N 5.253 128.036 122.820 -0.063 0.000 1.908 185 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 185 A C 1.506 179.041 177.584 -0.082 0.000 1.181 185 A CA 1.951 53.938 52.037 -0.084 0.000 0.627 185 A CB -0.211 18.728 19.000 -0.102 0.000 0.818 185 A HN 0.630 nan 8.150 nan 0.000 0.445 186 D N -1.191 119.157 120.400 -0.086 0.000 2.123 186 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 186 D C 1.215 177.331 176.300 -0.307 0.000 0.976 186 D CA 1.478 55.352 54.000 -0.210 0.000 0.831 186 D CB -0.323 40.314 40.800 -0.272 0.000 0.974 186 D HN 0.711 nan 8.370 nan 0.000 0.469 187 H N -0.813 118.242 119.070 -0.026 0.000 2.652 187 H HA 0.282 4.838 4.556 -0.000 0.000 0.274 187 H C 0.377 175.703 175.328 -0.004 0.000 1.021 187 H CA -0.128 55.910 56.048 -0.017 0.000 1.187 187 H CB 0.347 30.100 29.762 -0.015 0.000 1.505 187 H HN -0.193 nan 8.280 nan 0.000 0.530 188 M N -0.071 119.581 119.600 0.086 0.000 2.393 188 M HA -0.170 4.310 4.480 -0.000 0.000 0.201 188 M C -0.040 176.386 176.300 0.209 0.000 0.403 188 M CA 0.551 55.907 55.300 0.093 0.000 0.471 188 M CB -2.338 30.262 32.600 0.001 0.000 1.669 188 M HN 0.366 nan 8.290 nan 0.000 0.864 189 A N 0.869 123.786 122.820 0.162 0.000 2.331 189 A HA 0.458 4.778 4.320 -0.000 0.000 0.283 189 A C 0.617 178.206 177.584 0.009 0.000 1.142 189 A CA -0.316 51.778 52.037 0.095 0.000 0.812 189 A CB 0.584 19.594 19.000 0.017 0.000 1.074 189 A HN 0.508 nan 8.150 nan 0.000 0.497 190 Q N 1.791 121.503 119.800 -0.147 0.000 2.337 190 Q HA 0.379 4.719 4.340 -0.000 0.000 0.270 190 Q C -0.440 175.318 176.000 -0.403 0.000 1.002 190 Q CA 0.064 55.479 55.803 -0.646 0.000 0.888 190 Q CB 0.415 28.830 28.738 -0.539 0.000 1.222 190 Q HN 0.773 nan 8.270 nan 0.000 0.400 191 L N 1.693 122.644 121.223 -0.454 0.000 2.666 191 L HA 0.332 4.672 4.340 -0.000 0.000 0.213 191 L C 0.306 177.020 176.870 -0.259 0.000 1.734 191 L CA -0.708 53.974 54.840 -0.262 0.000 2.979 191 L CB 0.102 42.043 42.059 -0.197 0.000 2.784 191 L HN 0.704 nan 8.230 nan 0.000 0.797 192 Q N -0.032 119.631 119.800 -0.229 0.000 2.495 192 Q HA 0.480 4.820 4.340 -0.000 0.000 0.283 192 Q C -1.047 174.756 176.000 -0.329 0.000 1.097 192 Q CA -1.045 54.598 55.803 -0.267 0.000 0.836 192 Q CB 1.715 30.304 28.738 -0.249 0.000 1.426 192 Q HN 0.176 nan 8.270 nan 0.000 0.459 193 R N 0.476 120.688 120.500 -0.478 0.000 2.594 193 R HA 0.424 4.764 4.340 -0.000 0.000 0.272 193 R C 0.042 175.906 176.300 -0.727 0.000 1.074 193 R CA -0.004 55.783 56.100 -0.521 0.000 1.105 193 R CB 1.116 31.059 30.300 -0.595 0.000 1.008 193 R HN 0.632 nan 8.270 nan 0.000 0.472 194 V N -1.049 118.660 119.914 -0.341 0.000 3.181 194 V HA 0.499 4.619 4.120 -0.000 0.000 0.308 194 V C -1.249 174.910 176.094 0.108 0.000 1.214 194 V CA -1.037 61.166 62.300 -0.161 0.000 1.053 194 V CB 2.315 34.097 31.823 -0.068 0.000 1.069 194 V HN 0.862 nan 8.190 nan 0.000 0.441 195 H N -0.150 119.009 119.070 0.149 0.000 2.589 195 H HA 0.800 5.356 4.556 -0.000 0.000 0.351 195 H C 0.060 175.299 175.328 -0.148 0.000 1.074 195 H CA 0.622 56.676 56.048 0.010 0.000 1.203 195 H CB 1.897 31.688 29.762 0.049 0.000 1.558 195 H HN 1.299 nan 8.280 nan 0.000 0.522 196 G N 3.349 111.861 108.800 -0.479 0.000 2.379 196 G HA2 0.481 4.441 3.960 -0.000 0.000 0.327 196 G HA3 0.481 4.441 3.960 -0.000 0.000 0.327 196 G C -1.485 173.329 174.900 -0.144 0.000 1.145 196 G CA -0.494 44.501 45.100 -0.174 0.000 0.905 196 G HN 0.406 nan 8.290 nan 0.000 0.466 197 F N 1.789 121.891 119.950 0.253 0.000 2.496 197 F HA 0.369 4.896 4.527 -0.000 0.000 0.341 197 F C 0.040 175.957 175.800 0.195 0.000 1.134 197 F CA -0.870 57.254 58.000 0.207 0.000 0.968 197 F CB 2.095 41.181 39.000 0.142 0.000 1.205 197 F HN 0.155 nan 8.300 nan 0.000 0.436 198 L N 5.143 126.570 121.223 0.339 0.000 2.265 198 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 198 L C -0.690 176.229 176.870 0.081 0.000 1.058 198 L CA -0.133 54.847 54.840 0.233 0.000 0.809 198 L CB 1.173 43.367 42.059 0.224 0.000 1.179 198 L HN 0.758 nan 8.230 nan 0.000 0.429 199 M N 2.757 122.373 119.600 0.026 0.000 2.872 199 M HA 0.267 4.747 4.480 -0.000 0.000 0.290 199 M C 1.008 177.209 176.300 -0.164 0.000 1.180 199 M CA -0.696 54.542 55.300 -0.103 0.000 0.839 199 M CB 1.109 33.683 32.600 -0.043 0.000 1.667 199 M HN 0.568 nan 8.290 nan 0.000 0.512 200 N N 0.147 118.699 118.700 -0.247 0.000 2.550 200 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 200 N C 0.035 175.521 175.510 -0.040 0.000 1.110 200 N CA 1.286 54.232 53.050 -0.172 0.000 0.912 200 N CB -0.270 38.144 38.487 -0.122 0.000 0.968 200 N HN 0.685 nan 8.380 nan 0.000 0.448 201 D N -1.707 118.683 120.400 -0.016 0.000 2.563 201 D HA 0.105 4.745 4.640 -0.000 0.000 0.256 201 D C -0.299 176.024 176.300 0.038 0.000 1.400 201 D CA -0.412 53.599 54.000 0.018 0.000 0.800 201 D CB -0.801 40.013 40.800 0.023 0.000 1.145 201 D HN 0.374 nan 8.370 nan 0.000 0.501 202 C N -0.942 118.386 119.300 0.046 0.000 3.303 202 C HA 0.795 5.255 4.460 -0.000 0.000 0.340 202 C C -1.609 173.451 174.990 0.116 0.000 1.274 202 C CA -1.260 57.807 59.018 0.082 0.000 1.234 202 C CB 0.636 28.412 27.740 0.059 0.000 1.532 202 C HN 0.222 nan 8.230 nan 0.000 0.483 203 L N 2.074 123.402 121.223 0.175 0.000 2.333 203 L HA 0.859 5.199 4.340 -0.000 0.000 0.280 203 L C -0.828 176.181 176.870 0.232 0.000 1.004 203 L CA -0.518 54.458 54.840 0.227 0.000 0.820 203 L CB 1.402 43.606 42.059 0.242 0.000 1.247 203 L HN 0.926 nan 8.230 nan 0.000 0.416 204 L N 6.343 127.706 121.223 0.234 0.000 2.282 204 L HA 0.684 5.024 4.340 -0.000 0.000 0.288 204 L C -1.157 175.868 176.870 0.258 0.000 1.033 204 L CA -0.186 54.771 54.840 0.196 0.000 0.807 204 L CB 1.715 43.874 42.059 0.167 0.000 1.209 204 L HN 0.420 nan 8.230 nan 0.000 0.423 205 V N 5.433 125.436 119.914 0.148 0.000 2.350 205 V HA 0.751 4.871 4.120 -0.000 0.000 0.285 205 V C 0.144 176.277 176.094 0.065 0.000 1.014 205 V CA -0.460 61.889 62.300 0.082 0.000 0.831 205 V CB 1.122 32.971 31.823 0.043 0.000 1.000 205 V HN 0.966 nan 8.190 nan 0.000 0.433 206 A N 3.902 126.849 122.820 0.212 0.000 2.260 206 A HA 0.807 5.127 4.320 -0.000 0.000 0.314 206 A C 0.183 177.951 177.584 0.307 0.000 1.257 206 A CA -0.336 51.852 52.037 0.251 0.000 0.871 206 A CB 0.646 19.896 19.000 0.417 0.000 1.166 206 A HN 0.705 nan 8.150 nan 0.000 0.522 207 T N 3.197 117.881 114.554 0.217 0.000 2.885 207 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 207 T C -0.926 173.986 174.700 0.354 0.000 1.019 207 T CA -0.251 61.946 62.100 0.162 0.000 1.010 207 T CB 0.790 69.730 68.868 0.119 0.000 1.022 207 T HN 0.652 nan 8.240 nan 0.000 0.466 208 W N 3.091 124.436 121.300 0.076 0.000 2.466 208 W HA 0.519 5.179 4.660 -0.000 0.000 0.303 208 W C -1.354 175.216 176.519 0.085 0.000 0.999 208 W CA -1.720 55.660 57.345 0.058 0.000 1.437 208 W CB -0.385 29.101 29.460 0.043 0.000 1.274 208 W HN 0.431 nan 8.180 nan 0.000 0.417 209 L N 6.434 127.806 121.223 0.250 0.000 2.270 209 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 209 L C -2.095 174.896 176.870 0.202 0.000 1.059 209 L CA -1.664 53.296 54.840 0.199 0.000 0.839 209 L CB 1.108 43.312 42.059 0.242 0.000 1.221 209 L HN -0.125 nan 8.230 nan 0.000 0.431 210 P HA 0.067 nan 4.420 nan 0.000 0.266 210 P C -1.316 176.046 177.300 0.103 0.000 1.195 210 P CA 0.168 63.346 63.100 0.131 0.000 0.768 210 P CB 0.575 32.339 31.700 0.107 0.000 0.838 211 Q N 1.359 121.215 119.800 0.094 0.000 2.456 211 Q HA 0.297 4.637 4.340 -0.000 0.000 0.284 211 Q C 0.732 176.762 176.000 0.050 0.000 1.061 211 Q CA -0.950 54.893 55.803 0.065 0.000 0.799 211 Q CB 1.788 30.570 28.738 0.073 0.000 1.445 211 Q HN 0.195 nan 8.270 nan 0.000 0.411 212 R N 1.053 121.571 120.500 0.031 0.000 2.248 212 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 212 R C 0.518 176.836 176.300 0.030 0.000 1.111 212 R CA 2.047 58.161 56.100 0.024 0.000 0.894 212 R CB -0.026 30.282 30.300 0.014 0.000 0.905 212 R HN 0.584 nan 8.270 nan 0.000 0.426 213 R N -1.517 119.002 120.500 0.031 0.000 2.727 213 R HA 0.259 4.599 4.340 -0.000 0.000 0.410 213 R C -0.063 176.264 176.300 0.045 0.000 1.101 213 R CA 0.431 56.551 56.100 0.034 0.000 1.045 213 R CB 1.235 31.549 30.300 0.024 0.000 1.380 213 R HN 0.345 nan 8.270 nan 0.000 0.587 214 G N 1.363 110.201 108.800 0.063 0.000 4.379 214 G HA2 0.027 3.987 3.960 -0.000 0.000 0.243 214 G HA3 0.027 3.987 3.960 -0.000 0.000 0.243 214 G C -0.172 174.807 174.900 0.131 0.000 1.009 214 G CA -0.649 44.504 45.100 0.089 0.000 0.646 214 G HN 0.140 nan 8.290 nan 0.000 0.475 215 M N 2.096 121.763 119.600 0.111 0.000 3.302 215 M HA 0.035 4.515 4.480 -0.000 0.000 0.334 215 M C -0.149 176.254 176.300 0.171 0.000 1.807 215 M CA -0.526 54.855 55.300 0.134 0.000 1.554 215 M CB -1.092 31.568 32.600 0.100 0.000 1.804 215 M HN 0.393 nan 8.290 nan 0.000 0.483 216 Y N 5.569 125.919 120.300 0.083 0.000 2.480 216 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 216 Y C 0.339 176.325 175.900 0.143 0.000 1.220 216 Y CA 0.218 58.374 58.100 0.093 0.000 1.430 216 Y CB 0.529 39.032 38.460 0.072 0.000 1.311 216 Y HN 0.687 nan 8.280 nan 0.000 0.575 217 R N 5.914 126.022 120.500 -0.654 0.000 2.514 217 R HA 0.319 4.659 4.340 -0.000 0.000 0.296 217 R C -2.266 173.761 176.300 -0.456 0.000 1.012 217 R CA -0.898 55.010 56.100 -0.320 0.000 0.897 217 R CB 0.978 31.204 30.300 -0.123 0.000 1.184 217 R HN 0.820 nan 8.270 nan 0.000 0.440 218 Y N 3.897 124.068 120.300 -0.214 0.000 2.342 218 Y HA 0.421 4.970 4.550 -0.000 0.000 0.338 218 Y C -1.180 174.738 175.900 0.030 0.000 0.965 218 Y CA -1.038 57.027 58.100 -0.058 0.000 1.159 218 Y CB 1.531 40.074 38.460 0.139 0.000 1.157 218 Y HN 0.628 nan 8.280 nan 0.000 0.486 219 N N 5.163 123.765 118.700 -0.164 0.000 2.372 219 N HA 0.598 5.338 4.740 -0.000 0.000 0.285 219 N C -1.428 173.862 175.510 -0.366 0.000 1.008 219 N CA -0.424 52.476 53.050 -0.250 0.000 0.880 219 N CB 2.030 40.465 38.487 -0.087 0.000 1.239 219 N HN 0.690 nan 8.380 nan 0.000 0.484 220 A N 1.679 124.231 122.820 -0.448 0.000 2.386 220 A HA 0.673 4.993 4.320 -0.000 0.000 0.311 220 A C -1.212 176.096 177.584 -0.461 0.000 1.068 220 A CA -0.601 51.153 52.037 -0.471 0.000 0.743 220 A CB 1.219 19.875 19.000 -0.573 0.000 1.258 220 A HN 0.525 nan 8.150 nan 0.000 0.429 221 L N 1.869 122.789 121.223 -0.504 0.000 2.333 221 L HA 0.682 5.022 4.340 -0.000 0.000 0.280 221 L C -1.755 174.828 176.870 -0.479 0.000 1.004 221 L CA -0.280 54.356 54.840 -0.339 0.000 0.820 221 L CB 1.017 42.986 42.059 -0.150 0.000 1.247 221 L HN 0.597 nan 8.230 nan 0.000 0.416 222 Y N 5.645 125.974 120.300 0.048 0.000 2.388 222 Y HA 0.475 5.025 4.550 -0.000 0.000 0.328 222 Y C -2.153 173.781 175.900 0.057 0.000 0.963 222 Y CA -2.474 55.662 58.100 0.060 0.000 1.240 222 Y CB 1.078 39.579 38.460 0.068 0.000 1.118 222 Y HN 0.539 nan 8.280 nan 0.000 0.484 223 P HA 0.065 nan 4.420 nan 0.000 0.267 223 P C 0.623 177.996 177.300 0.123 0.000 1.205 223 P CA 0.165 63.332 63.100 0.112 0.000 0.765 223 P CB 0.874 32.626 31.700 0.086 0.000 0.828 224 L N 2.259 123.540 121.223 0.096 0.000 2.353 224 L HA -0.140 4.199 4.340 -0.000 0.000 0.220 224 L C 1.450 178.361 176.870 0.067 0.000 1.133 224 L CA 1.256 56.145 54.840 0.082 0.000 0.798 224 L CB -0.629 41.467 42.059 0.062 0.000 0.922 224 L HN 0.446 nan 8.230 nan 0.000 0.445 225 D N -0.920 119.518 120.400 0.065 0.000 2.340 225 D HA -0.082 4.558 4.640 -0.000 0.000 0.220 225 D C 1.700 178.038 176.300 0.062 0.000 1.039 225 D CA 0.322 54.355 54.000 0.054 0.000 0.866 225 D CB 0.132 40.959 40.800 0.046 0.000 0.913 225 D HN 0.248 nan 8.370 nan 0.000 0.523 226 R N -0.957 119.593 120.500 0.082 0.000 2.513 226 R HA 0.229 4.569 4.340 -0.000 0.000 0.245 226 R C -0.093 176.271 176.300 0.108 0.000 0.908 226 R CA -0.564 55.592 56.100 0.094 0.000 1.023 226 R CB 0.719 31.087 30.300 0.113 0.000 1.338 226 R HN 0.057 nan 8.270 nan 0.000 0.575 227 L N 1.993 123.282 121.223 0.109 0.000 2.313 227 L HA 0.376 4.716 4.340 -0.000 0.000 0.282 227 L C -0.396 176.508 176.870 0.057 0.000 1.092 227 L CA -0.190 54.706 54.840 0.094 0.000 0.831 227 L CB 0.993 43.114 42.059 0.104 0.000 1.159 227 L HN 0.020 nan 8.230 nan 0.000 0.442 228 A N 5.611 128.459 122.820 0.046 0.000 2.289 228 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 228 A C -0.763 176.839 177.584 0.030 0.000 1.208 228 A CA -0.514 51.544 52.037 0.036 0.000 0.845 228 A CB 0.623 19.646 19.000 0.038 0.000 1.125 228 A HN 0.548 nan 8.150 nan 0.000 0.517 229 V N 3.721 123.654 119.914 0.030 0.000 2.448 229 V HA 0.478 4.597 4.120 -0.000 0.000 0.295 229 V C -0.356 175.765 176.094 0.045 0.000 1.025 229 V CA -0.448 61.878 62.300 0.043 0.000 0.859 229 V CB 1.488 33.314 31.823 0.005 0.000 0.988 229 V HN 0.641 nan 8.190 nan 0.000 0.431 230 V N 3.737 123.699 119.914 0.080 0.000 2.540 230 V HA 0.442 4.562 4.120 -0.000 0.000 0.302 230 V C -0.040 176.111 176.094 0.095 0.000 1.035 230 V CA -0.858 61.479 62.300 0.063 0.000 0.873 230 V CB 2.069 33.916 31.823 0.041 0.000 0.992 230 V HN 0.855 nan 8.190 nan 0.000 0.428 231 N N 3.801 122.536 118.700 0.059 0.000 2.402 231 N HA 0.151 4.890 4.740 -0.000 0.000 0.252 231 N C -0.622 174.918 175.510 0.049 0.000 1.118 231 N CA -0.013 53.077 53.050 0.067 0.000 0.945 231 N CB 1.329 39.835 38.487 0.032 0.000 1.147 231 N HN 0.436 nan 8.380 nan 0.000 0.495 232 V N 5.252 125.200 119.914 0.056 0.000 2.405 232 V HA 0.086 4.206 4.120 -0.000 0.000 0.264 232 V C 0.666 176.761 176.094 0.001 0.000 1.048 232 V CA -0.570 61.735 62.300 0.007 0.000 0.966 232 V CB 0.257 32.064 31.823 -0.027 0.000 1.015 232 V HN 0.458 nan 8.190 nan 0.000 0.477 233 K N 3.192 123.588 120.400 -0.008 0.000 2.448 233 K HA 0.116 4.436 4.320 -0.000 0.000 0.278 233 K C -0.118 176.469 176.600 -0.022 0.000 1.009 233 K CA -0.217 56.064 56.287 -0.009 0.000 0.995 233 K CB 0.320 32.813 32.500 -0.010 0.000 0.917 233 K HN 0.588 nan 8.250 nan 0.000 0.481 234 D N 1.556 121.945 120.400 -0.017 0.000 2.488 234 D HA -0.007 4.632 4.640 -0.000 0.000 0.238 234 D C -0.074 176.208 176.300 -0.031 0.000 1.138 234 D CA 0.956 54.940 54.000 -0.027 0.000 0.873 234 D CB 0.219 41.009 40.800 -0.016 0.000 1.183 234 D HN 0.341 nan 8.370 nan 0.000 0.458 235 N N 1.995 120.669 118.700 -0.042 0.000 2.697 235 N HA 0.193 4.932 4.740 -0.000 0.000 0.271 235 N C -2.376 173.105 175.510 -0.049 0.000 1.149 235 N CA -1.329 51.697 53.050 -0.040 0.000 0.939 235 N CB 1.639 40.100 38.487 -0.043 0.000 1.534 235 N HN -0.028 nan 8.380 nan 0.000 0.556 236 P HA -0.286 nan 4.420 nan 0.000 0.237 236 P C -1.498 175.772 177.300 -0.050 0.000 1.091 236 P CA 2.143 65.221 63.100 -0.036 0.000 1.015 236 P CB -0.479 31.206 31.700 -0.024 0.000 0.745 237 P HA -0.015 nan 4.420 nan 0.000 0.237 237 P C 0.185 177.401 177.300 -0.140 0.000 1.178 237 P CA 1.197 64.255 63.100 -0.070 0.000 0.766 237 P CB 0.043 31.712 31.700 -0.052 0.000 0.876 238 M N -0.174 119.345 119.600 -0.135 0.000 2.326 238 M HA 0.463 4.943 4.480 -0.000 0.000 0.306 238 M C -0.319 175.905 176.300 -0.126 0.000 1.054 238 M CA -0.497 54.694 55.300 -0.182 0.000 0.922 238 M CB 3.482 35.986 32.600 -0.160 0.000 1.632 238 M HN -0.321 nan 8.290 nan 0.000 0.436 239 K N 1.803 122.118 120.400 -0.140 0.000 2.550 239 K HA 0.218 4.538 4.320 -0.000 0.000 0.252 239 K C -1.335 175.231 176.600 -0.057 0.000 0.943 239 K CA -0.385 55.858 56.287 -0.073 0.000 0.806 239 K CB 1.404 33.875 32.500 -0.048 0.000 1.289 239 K HN 0.800 nan 8.250 nan 0.000 0.435 240 D N 2.609 123.005 120.400 -0.008 0.000 2.708 240 D HA -0.212 4.427 4.640 -0.000 0.000 0.236 240 D C -0.553 175.779 176.300 0.053 0.000 1.146 240 D CA 1.321 55.347 54.000 0.044 0.000 0.662 240 D CB -0.830 40.008 40.800 0.063 0.000 1.059 240 D HN 0.488 nan 8.370 nan 0.000 0.428 241 M N -0.256 119.351 119.600 0.011 0.000 2.664 241 M HA 0.673 5.153 4.480 -0.000 0.000 0.314 241 M C 0.131 176.488 176.300 0.094 0.000 1.200 241 M CA -0.973 54.306 55.300 -0.036 0.000 0.916 241 M CB 1.954 34.448 32.600 -0.176 0.000 1.717 241 M HN 0.058 nan 8.290 nan 0.000 0.470 242 F N -0.871 119.065 119.950 -0.024 0.000 2.629 242 F HA 0.865 5.392 4.527 -0.000 0.000 0.316 242 F C -1.231 174.557 175.800 -0.020 0.000 1.081 242 F CA -1.097 56.891 58.000 -0.020 0.000 0.954 242 F CB 1.448 40.442 39.000 -0.010 0.000 1.337 242 F HN 0.473 nan 8.300 nan 0.000 0.474 243 K N 2.083 122.592 120.400 0.181 0.000 2.371 243 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 243 K C -2.080 174.588 176.600 0.113 0.000 0.934 243 K CA -0.714 55.589 56.287 0.026 0.000 0.798 243 K CB 2.045 34.522 32.500 -0.038 0.000 1.204 243 K HN 0.899 nan 8.250 nan 0.000 0.427 244 L N 5.370 126.616 121.223 0.038 0.000 2.322 244 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 244 L C -0.899 175.934 176.870 -0.062 0.000 1.014 244 L CA -1.020 53.816 54.840 -0.006 0.000 0.815 244 L CB 1.355 43.370 42.059 -0.072 0.000 1.247 244 L HN 0.520 nan 8.230 nan 0.000 0.421 245 L N 5.169 126.372 121.223 -0.034 0.000 2.372 245 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 245 L C -0.593 176.302 176.870 0.041 0.000 0.988 245 L CA -0.101 54.741 54.840 0.002 0.000 0.833 245 L CB 1.934 44.008 42.059 0.024 0.000 1.236 245 L HN 0.642 nan 8.230 nan 0.000 0.410 246 M N 4.320 123.972 119.600 0.086 0.000 2.265 246 M HA 0.332 4.811 4.480 -0.000 0.000 0.262 246 M C -1.114 175.313 176.300 0.211 0.000 1.026 246 M CA -0.588 54.822 55.300 0.184 0.000 0.987 246 M CB 1.873 34.645 32.600 0.286 0.000 1.937 246 M HN 0.448 nan 8.290 nan 0.000 0.481 247 F N 8.124 128.135 119.950 0.102 0.000 2.579 247 F HA 0.089 4.616 4.527 -0.000 0.000 0.397 247 F C -1.360 174.505 175.800 0.110 0.000 1.027 247 F CA 0.259 58.311 58.000 0.087 0.000 1.217 247 F CB 0.754 39.792 39.000 0.064 0.000 0.986 247 F HN 0.432 nan 8.300 nan 0.000 0.551 248 P HA 0.127 nan 4.420 nan 0.000 0.259 248 P C -0.962 176.168 177.300 -0.283 0.000 1.530 248 P CA 0.156 62.694 63.100 -0.937 0.000 1.022 248 P CB 0.194 31.173 31.700 -1.202 0.000 1.514 249 E N -0.110 120.037 120.200 -0.089 0.000 2.227 249 E HA 0.506 4.856 4.350 -0.000 0.000 0.268 249 E C -0.586 176.016 176.600 0.004 0.000 0.990 249 E CA -0.771 55.629 56.400 -0.000 0.000 0.856 249 E CB 1.278 31.048 29.700 0.118 0.000 1.159 249 E HN -0.159 nan 8.360 nan 0.000 0.401 250 S N 1.485 117.172 115.700 -0.022 0.000 2.736 250 S HA 0.424 4.894 4.470 -0.000 0.000 0.285 250 S C -1.292 173.245 174.600 -0.105 0.000 1.163 250 S CA -0.717 57.451 58.200 -0.053 0.000 1.025 250 S CB 0.379 63.551 63.200 -0.047 0.000 1.030 250 S HN 0.430 nan 8.310 nan 0.000 0.486 251 R N 3.736 124.131 120.500 -0.175 0.000 2.575 251 R HA 0.585 4.925 4.340 -0.000 0.000 0.293 251 R C -0.975 174.945 176.300 -0.634 0.000 0.983 251 R CA -0.658 55.212 56.100 -0.383 0.000 0.887 251 R CB 1.856 31.951 30.300 -0.343 0.000 1.184 251 R HN 0.522 nan 8.270 nan 0.000 0.445 252 I N 3.091 123.222 120.570 -0.731 0.000 2.460 252 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 252 I C -0.901 174.600 176.117 -1.026 0.000 0.989 252 I CA -0.647 60.251 61.300 -0.671 0.000 1.173 252 I CB 1.130 38.930 38.000 -0.334 0.000 1.338 252 I HN 0.396 nan 8.210 nan 0.000 0.456 253 F N 3.383 123.033 119.950 -0.499 0.000 2.556 253 F HA 0.405 4.932 4.527 -0.000 0.000 0.314 253 F C 0.033 175.532 175.800 -0.502 0.000 1.106 253 F CA -0.674 56.993 58.000 -0.555 0.000 0.911 253 F CB 1.693 40.126 39.000 -0.946 0.000 1.190 253 F HN 0.336 nan 8.300 nan 0.000 0.448 254 Q N 2.279 122.065 119.800 -0.023 0.000 2.307 254 Q HA 0.791 5.131 4.340 -0.000 0.000 0.262 254 Q C -0.974 175.066 176.000 0.067 0.000 0.961 254 Q CA -0.744 55.061 55.803 0.004 0.000 0.882 254 Q CB 1.774 30.570 28.738 0.096 0.000 1.264 254 Q HN 0.871 nan 8.270 nan 0.000 0.446 255 A N 3.024 125.916 122.820 0.120 0.000 2.286 255 A HA 0.149 4.469 4.320 -0.000 0.000 0.286 255 A C 0.657 178.333 177.584 0.153 0.000 1.097 255 A CA -0.315 51.843 52.037 0.202 0.000 0.821 255 A CB 0.803 19.996 19.000 0.323 0.000 1.076 255 A HN 1.079 nan 8.150 nan 0.000 0.490 256 E N 0.015 120.309 120.200 0.158 0.000 2.160 256 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 256 E C 0.165 176.825 176.600 0.099 0.000 0.991 256 E CA 1.629 58.099 56.400 0.117 0.000 0.810 256 E CB -0.074 29.693 29.700 0.111 0.000 0.742 256 E HN 0.819 nan 8.360 nan 0.000 0.466 257 N N -3.403 115.364 118.700 0.112 0.000 3.106 257 N HA 0.254 4.994 4.740 -0.000 0.000 0.253 257 N C -0.005 175.563 175.510 0.097 0.000 1.506 257 N CA -0.084 53.019 53.050 0.087 0.000 0.876 257 N CB 0.376 38.906 38.487 0.072 0.000 1.452 257 N HN -0.121 nan 8.380 nan 0.000 0.542 258 A N -0.219 122.644 122.820 0.072 0.000 1.972 258 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 258 A C 1.880 179.506 177.584 0.070 0.000 1.169 258 A CA 1.831 53.909 52.037 0.068 0.000 0.635 258 A CB -0.771 18.256 19.000 0.045 0.000 0.810 258 A HN 0.727 nan 8.150 nan 0.000 0.446 259 K N -0.280 120.159 120.400 0.064 0.000 2.026 259 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 259 K C 1.737 178.381 176.600 0.073 0.000 1.048 259 K CA 1.608 57.927 56.287 0.053 0.000 0.929 259 K CB -0.239 32.289 32.500 0.046 0.000 0.713 259 K HN 0.351 nan 8.250 nan 0.000 0.439 260 I N 1.990 122.632 120.570 0.121 0.000 2.286 260 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 260 I C 2.383 178.656 176.117 0.260 0.000 1.115 260 I CA 1.456 62.872 61.300 0.193 0.000 1.392 260 I CB -1.167 36.987 38.000 0.257 0.000 1.065 260 I HN 0.328 nan 8.210 nan 0.000 0.418 261 K N 1.246 121.789 120.400 0.240 0.000 2.026 261 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 261 K C 2.397 179.060 176.600 0.105 0.000 1.048 261 K CA 1.370 57.807 56.287 0.249 0.000 0.929 261 K CB -0.081 32.546 32.500 0.212 0.000 0.713 261 K HN 0.087 nan 8.250 nan 0.000 0.439 262 R N 0.808 121.339 120.500 0.052 0.000 2.091 262 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 262 R C 1.971 178.222 176.300 -0.080 0.000 1.136 262 R CA 2.051 58.143 56.100 -0.013 0.000 0.959 262 R CB -0.049 30.246 30.300 -0.008 0.000 0.856 262 R HN 0.369 nan 8.270 nan 0.000 0.437 263 E N -0.923 119.210 120.200 -0.112 0.000 2.077 263 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 263 E C 1.839 178.143 176.600 -0.492 0.000 0.989 263 E CA 1.460 57.678 56.400 -0.305 0.000 0.800 263 E CB -0.237 29.258 29.700 -0.342 0.000 0.746 263 E HN 0.473 nan 8.360 nan 0.000 0.452 264 W N 1.325 122.352 121.300 -0.454 0.000 2.335 264 W HA -0.147 4.513 4.660 -0.000 0.000 0.311 264 W C 2.195 178.408 176.519 -0.510 0.000 1.213 264 W CA 0.702 57.728 57.345 -0.532 0.000 1.274 264 W CB -0.238 28.934 29.460 -0.480 0.000 1.148 264 W HN 0.028 nan 8.180 nan 0.000 0.498 265 L N -0.237 120.869 121.223 -0.195 0.000 2.131 265 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 265 L C 2.178 178.960 176.870 -0.147 0.000 1.092 265 L CA 1.321 56.039 54.840 -0.203 0.000 0.759 265 L CB -0.760 41.205 42.059 -0.157 0.000 0.903 265 L HN 0.074 nan 8.230 nan 0.000 0.435 266 E N -0.163 119.941 120.200 -0.159 0.000 2.047 266 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 266 E C 2.215 178.725 176.600 -0.150 0.000 0.987 266 E CA 1.622 57.939 56.400 -0.139 0.000 0.799 266 E CB -0.007 29.608 29.700 -0.142 0.000 0.752 266 E HN 0.449 nan 8.360 nan 0.000 0.449 267 V N -0.633 119.140 119.914 -0.235 0.000 2.453 267 V HA -0.172 3.947 4.120 -0.000 0.000 0.247 267 V C 2.191 178.220 176.094 -0.108 0.000 1.048 267 V CA 1.198 63.376 62.300 -0.204 0.000 1.049 267 V CB -0.696 30.912 31.823 -0.358 0.000 0.672 267 V HN 0.163 nan 8.190 nan 0.000 0.457 268 L N 0.268 121.439 121.223 -0.086 0.000 2.046 268 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 268 L C 2.850 179.703 176.870 -0.029 0.000 1.077 268 L CA 2.258 57.084 54.840 -0.023 0.000 0.747 268 L CB -0.540 41.500 42.059 -0.032 0.000 0.896 268 L HN 0.461 nan 8.230 nan 0.000 0.432 269 E N 0.392 120.562 120.200 -0.049 0.000 2.047 269 E HA -0.265 4.084 4.350 -0.000 0.000 0.191 269 E C 1.954 178.541 176.600 -0.023 0.000 0.987 269 E CA 1.441 57.821 56.400 -0.033 0.000 0.799 269 E CB -0.026 29.649 29.700 -0.041 0.000 0.752 269 E HN 0.286 nan 8.360 nan 0.000 0.449 270 E N -0.209 119.972 120.200 -0.032 0.000 2.077 270 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 270 E C 2.078 178.679 176.600 0.000 0.000 0.989 270 E CA 2.254 58.644 56.400 -0.017 0.000 0.800 270 E CB -0.808 28.878 29.700 -0.024 0.000 0.746 270 E HN 0.438 nan 8.360 nan 0.000 0.452 271 T N -1.385 113.166 114.554 -0.004 0.000 2.867 271 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 271 T C 1.957 176.667 174.700 0.016 0.000 1.057 271 T CA 1.554 63.660 62.100 0.009 0.000 1.136 271 T CB -0.307 68.556 68.868 -0.009 0.000 0.874 271 T HN 0.197 nan 8.240 nan 0.000 0.466 272 K N 0.735 121.143 120.400 0.013 0.000 2.057 272 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 272 K C 2.749 179.359 176.600 0.018 0.000 1.050 272 K CA 0.677 56.975 56.287 0.019 0.000 0.935 272 K CB -0.223 32.287 32.500 0.017 0.000 0.715 272 K HN 0.154 nan 8.250 nan 0.000 0.439 273 R N 1.038 121.546 120.500 0.013 0.000 2.083 273 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 273 R C 1.993 178.305 176.300 0.019 0.000 1.137 273 R CA 1.796 57.904 56.100 0.013 0.000 0.951 273 R CB -0.738 29.566 30.300 0.007 0.000 0.851 273 R HN 0.317 nan 8.270 nan 0.000 0.434 274 A N 1.122 123.957 122.820 0.025 0.000 1.972 274 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 274 A C 2.187 179.793 177.584 0.037 0.000 1.169 274 A CA 1.184 53.242 52.037 0.035 0.000 0.635 274 A CB -0.543 18.489 19.000 0.053 0.000 0.810 274 A HN 0.344 nan 8.150 nan 0.000 0.446 275 L N -0.034 121.210 121.223 0.034 0.000 2.083 275 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 275 L C 2.558 179.445 176.870 0.029 0.000 1.083 275 L CA 2.380 57.240 54.840 0.033 0.000 0.752 275 L CB -0.537 41.541 42.059 0.031 0.000 0.899 275 L HN 0.325 nan 8.230 nan 0.000 0.433 276 S N -0.044 115.671 115.700 0.025 0.000 2.338 276 S HA -0.180 4.290 4.470 -0.000 0.000 0.218 276 S C 1.329 175.941 174.600 0.020 0.000 1.032 276 S CA 1.226 59.439 58.200 0.021 0.000 0.999 276 S CB -0.697 62.514 63.200 0.018 0.000 0.905 276 S HN 0.779 nan 8.310 nan 0.000 0.439 277 D N 0.929 121.340 120.400 0.019 0.000 2.379 277 D HA -0.037 4.602 4.640 -0.000 0.000 0.243 277 D C 1.159 177.471 176.300 0.020 0.000 1.088 277 D CA 0.532 54.542 54.000 0.018 0.000 0.925 277 D CB -0.065 40.745 40.800 0.016 0.000 0.888 277 D HN 0.367 nan 8.370 nan 0.000 0.529 278 K N -0.427 119.988 120.400 0.024 0.000 2.370 278 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 278 K C 0.671 177.284 176.600 0.023 0.000 1.070 278 K CA -0.304 55.999 56.287 0.026 0.000 0.998 278 K CB 0.532 33.052 32.500 0.034 0.000 0.911 278 K HN -0.012 nan 8.250 nan 0.000 0.533 279 R N 0.000 120.513 120.500 0.022 0.000 2.786 279 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 279 R CA 0.000 56.112 56.100 0.019 0.000 0.921 279 R CB 0.000 30.312 30.300 0.020 0.000 0.687 279 R HN 0.000 nan 8.270 nan 0.000 0.535