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 3md1_1_B DATA FIRST_RESID 161 DATA SEQUENCE TFNLFVGDLN VNVDDETLRN AFKDFPSYLS GHVMWDMQTG SSRGYGFVSF DATA SEQUENCE TSQDDAQNAM DSMQGQDLNG RPLRINWAA 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 161 T HA 0.000 nan 4.350 nan 0.000 0.228 161 T C 0.000 174.375 174.700 -0.541 0.000 1.109 161 T CA 0.000 61.942 62.100 -0.263 0.000 1.349 161 T CB 0.000 68.797 68.868 -0.119 0.000 0.612 162 F N 2.991 123.046 119.950 0.175 0.000 2.536 162 F HA 0.581 5.080 4.527 -0.046 0.000 0.322 162 F C 0.218 176.264 175.800 0.410 0.000 1.144 162 F CA -0.698 57.463 58.000 0.267 0.000 0.924 162 F CB 1.984 41.143 39.000 0.265 0.000 1.181 162 F HN 0.515 nan 8.300 nan 0.000 0.438 163 N N 3.589 122.633 118.700 0.574 0.000 2.296 163 N HA 0.649 5.359 4.740 -0.049 0.000 0.294 163 N C -1.552 174.244 175.510 0.477 0.000 1.033 163 N CA -0.757 52.565 53.050 0.454 0.000 0.839 163 N CB 2.216 40.874 38.487 0.285 0.000 1.395 163 N HN 0.387 nan 8.380 nan 0.000 0.479 164 L N 1.970 123.389 121.223 0.327 0.000 2.289 164 L HA 0.469 4.779 4.340 -0.049 0.000 0.285 164 L C -0.687 176.311 176.870 0.212 0.000 1.049 164 L CA -0.781 54.142 54.840 0.139 0.000 0.804 164 L CB 0.696 42.720 42.059 -0.058 0.000 1.195 164 L HN 0.486 nan 8.230 nan 0.000 0.428 165 F N 3.903 123.879 119.950 0.042 0.000 2.411 165 F HA 0.420 4.913 4.527 -0.057 0.000 0.355 165 F C -0.262 175.450 175.800 -0.146 0.000 1.117 165 F CA -0.454 57.489 58.000 -0.096 0.000 1.139 165 F CB 1.041 40.002 39.000 -0.065 0.000 1.120 165 F HN 0.040 nan 8.300 nan 0.000 0.493 166 V N 7.056 126.630 119.914 -0.568 0.000 2.313 166 V HA 0.573 4.663 4.120 -0.049 0.000 0.278 166 V C 0.526 176.416 176.094 -0.340 0.000 1.017 166 V CA -0.393 61.729 62.300 -0.296 0.000 0.823 166 V CB 0.594 32.282 31.823 -0.225 0.000 1.010 166 V HN 0.953 nan 8.190 nan 0.000 0.443 167 G N 2.232 111.001 108.800 -0.053 0.000 2.552 167 G HA2 0.537 4.467 3.960 -0.049 0.000 0.318 167 G HA3 0.537 4.467 3.960 -0.049 0.000 0.318 167 G C 0.007 174.951 174.900 0.073 0.000 1.240 167 G CA -0.209 44.933 45.100 0.069 0.000 1.002 167 G HN 0.754 nan 8.290 nan 0.000 0.493 168 D N -1.893 118.567 120.400 0.100 0.000 2.800 168 D HA -0.168 4.442 4.640 -0.049 0.000 0.232 168 D C 0.177 176.511 176.300 0.056 0.000 1.137 168 D CA 0.414 54.459 54.000 0.076 0.000 0.718 168 D CB -1.464 39.373 40.800 0.062 0.000 1.084 168 D HN 0.315 nan 8.370 nan 0.000 0.432 169 L N 0.377 121.630 121.223 0.050 0.000 2.380 169 L HA 0.205 4.515 4.340 -0.049 0.000 0.273 169 L C 1.297 178.184 176.870 0.028 0.000 1.138 169 L CA -0.583 54.276 54.840 0.031 0.000 0.832 169 L CB 0.590 42.654 42.059 0.007 0.000 1.124 169 L HN 0.181 nan 8.230 nan 0.000 0.454 170 N N 1.685 120.399 118.700 0.024 0.000 2.412 170 N HA -0.059 4.651 4.740 -0.049 0.000 0.254 170 N C 1.025 176.541 175.510 0.010 0.000 1.232 170 N CA -0.029 53.031 53.050 0.017 0.000 0.880 170 N CB 1.530 40.025 38.487 0.013 0.000 1.076 170 N HN 0.506 nan 8.380 nan 0.000 0.458 171 V N 1.477 121.397 119.914 0.009 0.000 2.828 171 V HA -0.222 3.869 4.120 -0.049 0.000 0.260 171 V C 1.625 177.715 176.094 -0.006 0.000 1.101 171 V CA 1.909 64.211 62.300 0.003 0.000 1.123 171 V CB -0.913 30.914 31.823 0.007 0.000 0.704 171 V HN 0.779 nan 8.190 nan 0.000 0.493 172 N N 0.382 119.079 118.700 -0.005 0.000 2.398 172 N HA 0.024 4.735 4.740 -0.049 0.000 0.188 172 N C 0.221 175.724 175.510 -0.012 0.000 1.122 172 N CA 0.223 53.266 53.050 -0.012 0.000 0.866 172 N CB -0.410 38.071 38.487 -0.010 0.000 0.970 172 N HN 0.430 nan 8.380 nan 0.000 0.462 173 V N 2.639 122.550 119.914 -0.005 0.000 2.427 173 V HA 0.120 4.210 4.120 -0.049 0.000 0.268 173 V C -0.073 176.018 176.094 -0.004 0.000 1.046 173 V CA -0.571 61.730 62.300 0.002 0.000 0.970 173 V CB 0.347 32.179 31.823 0.015 0.000 1.001 173 V HN 0.394 nan 8.190 nan 0.000 0.476 174 D N 2.930 123.326 120.400 -0.007 0.000 2.549 174 D HA 0.233 4.844 4.640 -0.049 0.000 0.270 174 D C 0.633 176.940 176.300 0.011 0.000 1.181 174 D CA -0.819 53.173 54.000 -0.014 0.000 1.070 174 D CB 0.630 41.406 40.800 -0.039 0.000 1.154 174 D HN 0.225 nan 8.370 nan 0.000 0.602 175 D N -0.493 119.917 120.400 0.016 0.000 2.123 175 D HA -0.192 4.418 4.640 -0.049 0.000 0.196 175 D C 1.542 177.857 176.300 0.024 0.000 0.992 175 D CA 1.345 55.361 54.000 0.028 0.000 0.833 175 D CB -0.084 40.733 40.800 0.030 0.000 0.954 175 D HN 0.702 nan 8.370 nan 0.000 0.455 176 E N -0.129 120.078 120.200 0.012 0.000 2.058 176 E HA -0.164 4.156 4.350 -0.049 0.000 0.194 176 E C 1.734 178.345 176.600 0.018 0.000 0.997 176 E CA 1.537 57.944 56.400 0.011 0.000 0.801 176 E CB 0.113 29.812 29.700 -0.001 0.000 0.746 176 E HN 0.145 nan 8.360 nan 0.000 0.450 177 T N 1.538 116.102 114.554 0.018 0.000 2.708 177 T HA -0.178 4.142 4.350 -0.049 0.000 0.266 177 T C 1.802 176.536 174.700 0.058 0.000 1.037 177 T CA 1.258 63.372 62.100 0.024 0.000 1.146 177 T CB -0.315 68.562 68.868 0.016 0.000 0.865 177 T HN 0.128 nan 8.240 nan 0.000 0.435 178 L N 1.184 122.457 121.223 0.082 0.000 2.017 178 L HA -0.005 4.305 4.340 -0.049 0.000 0.208 178 L C 2.481 179.485 176.870 0.222 0.000 1.073 178 L CA 1.723 56.658 54.840 0.159 0.000 0.745 178 L CB -0.465 41.664 42.059 0.116 0.000 0.894 178 L HN 0.055 nan 8.230 nan 0.000 0.432 179 R N -0.450 120.135 120.500 0.141 0.000 2.091 179 R HA -0.157 4.153 4.340 -0.049 0.000 0.238 179 R C 2.050 178.369 176.300 0.032 0.000 1.136 179 R CA 1.533 57.715 56.100 0.136 0.000 0.959 179 R CB -0.578 29.789 30.300 0.110 0.000 0.856 179 R HN 0.445 nan 8.270 nan 0.000 0.437 180 N N 0.623 119.333 118.700 0.016 0.000 2.205 180 N HA -0.136 4.574 4.740 -0.049 0.000 0.186 180 N C 1.477 176.954 175.510 -0.055 0.000 1.015 180 N CA 1.483 54.510 53.050 -0.038 0.000 0.862 180 N CB -0.243 38.226 38.487 -0.030 0.000 0.986 180 N HN 0.254 nan 8.380 nan 0.000 0.429 181 A N -1.156 121.663 122.820 -0.002 0.000 2.119 181 A HA 0.055 4.345 4.320 -0.049 0.000 0.217 181 A C 1.244 178.677 177.584 -0.250 0.000 1.153 181 A CA 0.812 52.776 52.037 -0.122 0.000 0.692 181 A CB -0.259 18.674 19.000 -0.113 0.000 0.799 181 A HN 0.252 nan 8.150 nan 0.000 0.458 182 F N -0.986 119.002 119.950 0.062 0.000 2.831 182 F HA 0.141 4.640 4.527 -0.046 0.000 0.334 182 F C 1.899 177.579 175.800 -0.199 0.000 1.071 182 F CA 0.357 58.486 58.000 0.215 0.000 1.172 182 F CB 0.411 39.557 39.000 0.244 0.000 1.054 182 F HN 0.196 nan 8.300 nan 0.000 0.572 183 K N -0.226 119.857 120.400 -0.528 0.000 2.362 183 K HA -0.079 4.211 4.320 -0.049 0.000 0.200 183 K C 0.397 176.708 176.600 -0.483 0.000 1.046 183 K CA 1.701 57.272 56.287 -1.194 0.000 0.952 183 K CB -0.180 31.865 32.500 -0.757 0.000 0.753 183 K HN 0.064 nan 8.250 nan 0.000 0.466 184 D N 0.258 120.498 120.400 -0.267 0.000 2.349 184 D HA 0.064 4.674 4.640 -0.049 0.000 0.215 184 D C -0.270 175.942 176.300 -0.147 0.000 1.016 184 D CA 0.179 54.058 54.000 -0.201 0.000 0.870 184 D CB -0.041 40.598 40.800 -0.269 0.000 0.917 184 D HN 0.080 nan 8.370 nan 0.000 0.524 185 F N 1.432 121.431 119.950 0.081 0.000 2.471 185 F HA 0.199 4.697 4.527 -0.049 0.000 0.353 185 F C -1.587 174.397 175.800 0.307 0.000 1.113 185 F CA -2.041 56.098 58.000 0.231 0.000 1.262 185 F CB 0.041 39.296 39.000 0.425 0.000 1.146 185 F HN -0.279 nan 8.300 nan 0.000 0.578 186 P HA 0.019 nan 4.420 nan 0.000 0.265 186 P C 0.175 177.755 177.300 0.468 0.000 1.193 186 P CA 0.729 64.035 63.100 0.344 0.000 0.765 186 P CB 0.642 32.486 31.700 0.240 0.000 0.823 187 S N -0.774 115.151 115.700 0.375 0.000 3.084 187 S HA -0.259 4.182 4.470 -0.049 0.000 0.277 187 S C 0.280 175.117 174.600 0.395 0.000 1.295 187 S CA 0.585 59.013 58.200 0.379 0.000 1.170 187 S CB -2.523 60.906 63.200 0.382 0.000 1.412 187 S HN 0.659 nan 8.310 nan 0.000 0.669 188 Y N 1.864 122.286 120.300 0.203 0.000 2.712 188 Y HA 0.303 4.824 4.550 -0.048 0.000 0.333 188 Y C 1.034 176.840 175.900 -0.157 0.000 1.225 188 Y CA 0.749 58.695 58.100 -0.257 0.000 1.499 188 Y CB 0.204 38.614 38.460 -0.084 0.000 1.288 188 Y HN 0.182 nan 8.280 nan 0.000 0.575 189 L N 3.735 124.371 121.223 -0.980 0.000 2.541 189 L HA 0.250 4.560 4.340 -0.049 0.000 0.187 189 L C 0.331 176.578 176.870 -1.039 0.000 1.098 189 L CA 0.607 55.027 54.840 -0.699 0.000 0.846 189 L CB -0.035 41.806 42.059 -0.365 0.000 1.151 189 L HN 0.710 nan 8.230 nan 0.000 0.492 190 S N -1.455 113.523 115.700 -1.204 0.000 2.615 190 S HA 0.776 5.216 4.470 -0.049 0.000 0.269 190 S C -0.730 173.601 174.600 -0.449 0.000 1.161 190 S CA -0.279 57.527 58.200 -0.657 0.000 0.817 190 S CB 1.947 64.966 63.200 -0.302 0.000 1.131 190 S HN 0.157 nan 8.310 nan 0.000 0.467 191 G N -0.048 108.581 108.800 -0.284 0.000 2.706 191 G HA2 0.703 4.633 3.960 -0.049 0.000 0.297 191 G HA3 0.703 4.633 3.960 -0.049 0.000 0.297 191 G C -2.172 172.495 174.900 -0.389 0.000 1.403 191 G CA -0.616 44.388 45.100 -0.160 0.000 0.954 191 G HN 0.799 nan 8.290 nan 0.000 0.500 192 H N -0.609 118.524 119.070 0.105 0.000 2.856 192 H HA 0.475 5.008 4.556 -0.039 0.000 0.355 192 H C -0.626 174.768 175.328 0.109 0.000 1.079 192 H CA -0.654 55.472 56.048 0.131 0.000 1.240 192 H CB 2.463 32.326 29.762 0.168 0.000 1.701 192 H HN 0.418 nan 8.280 nan 0.000 0.527 193 V N 4.406 124.445 119.914 0.209 0.000 2.465 193 V HA 0.170 4.260 4.120 -0.049 0.000 0.279 193 V C 0.117 176.315 176.094 0.172 0.000 1.045 193 V CA -0.629 61.736 62.300 0.108 0.000 0.938 193 V CB 0.879 32.746 31.823 0.073 0.000 0.986 193 V HN 0.685 nan 8.190 nan 0.000 0.467 194 M N 6.040 125.620 119.600 -0.033 0.000 2.235 194 M HA 0.398 4.848 4.480 -0.049 0.000 0.351 194 M C -0.429 175.850 176.300 -0.036 0.000 1.178 194 M CA -0.099 55.140 55.300 -0.103 0.000 1.143 194 M CB 0.761 33.150 32.600 -0.351 0.000 1.530 194 M HN 0.872 nan 8.290 nan 0.000 0.461 195 W N 0.978 122.198 121.300 -0.132 0.000 3.083 195 W HA 0.442 5.106 4.660 0.007 0.000 0.333 195 W C -1.204 175.279 176.519 -0.059 0.000 1.217 195 W CA -0.989 56.295 57.345 -0.102 0.000 1.170 195 W CB 0.695 30.119 29.460 -0.060 0.000 1.437 195 W HN 0.548 nan 8.180 nan 0.000 0.557 196 D N 2.477 122.964 120.400 0.144 0.000 2.338 196 D HA 0.161 4.771 4.640 -0.049 0.000 0.255 196 D C 0.951 177.285 176.300 0.057 0.000 1.237 196 D CA 0.042 54.059 54.000 0.027 0.000 0.883 196 D CB 1.015 41.862 40.800 0.078 0.000 1.087 196 D HN 0.357 nan 8.370 nan 0.000 0.485 197 M N 2.491 121.968 119.600 -0.204 0.000 2.686 197 M HA -0.072 4.378 4.480 -0.049 0.000 0.246 197 M C 1.199 177.521 176.300 0.037 0.000 1.096 197 M CA 0.723 55.903 55.300 -0.200 0.000 1.076 197 M CB 0.218 32.595 32.600 -0.371 0.000 1.504 197 M HN 0.415 nan 8.290 nan 0.000 0.524 198 Q N -0.944 118.887 119.800 0.053 0.000 2.282 198 Q HA 0.041 4.351 4.340 -0.049 0.000 0.206 198 Q C 1.596 177.654 176.000 0.095 0.000 0.878 198 Q CA 1.105 56.948 55.803 0.067 0.000 0.944 198 Q CB 0.645 29.404 28.738 0.035 0.000 1.100 198 Q HN 0.584 nan 8.270 nan 0.000 0.509 199 T N -6.233 108.406 114.554 0.141 0.000 3.029 199 T HA 0.293 4.613 4.350 -0.049 0.000 0.256 199 T C 1.344 176.132 174.700 0.147 0.000 0.914 199 T CA 0.632 62.805 62.100 0.122 0.000 0.880 199 T CB 0.891 69.812 68.868 0.089 0.000 1.246 199 T HN 0.240 nan 8.240 nan 0.000 0.523 200 G N 1.282 110.253 108.800 0.284 0.000 2.217 200 G HA2 -0.248 3.682 3.960 -0.049 0.000 0.246 200 G HA3 -0.248 3.682 3.960 -0.049 0.000 0.246 200 G C 0.214 175.191 174.900 0.129 0.000 0.990 200 G CA 0.341 45.552 45.100 0.184 0.000 0.627 200 G HN 1.027 nan 8.290 nan 0.000 0.522 201 S N 0.407 116.205 115.700 0.163 0.000 2.528 201 S HA 0.557 4.998 4.470 -0.049 0.000 0.277 201 S C 0.890 175.578 174.600 0.145 0.000 1.297 201 S CA 0.879 59.139 58.200 0.100 0.000 1.052 201 S CB 0.994 64.237 63.200 0.071 0.000 0.917 201 S HN 1.374 nan 8.310 nan 0.000 0.492 202 S N 3.468 119.219 115.700 0.084 0.000 2.558 202 S HA 0.088 4.528 4.470 -0.049 0.000 0.293 202 S C 1.233 175.833 174.600 0.000 0.000 1.292 202 S CA -0.032 58.205 58.200 0.062 0.000 1.063 202 S CB 0.221 63.426 63.200 0.009 0.000 0.831 202 S HN 0.817 nan 8.310 nan 0.000 0.499 203 R N 3.073 123.506 120.500 -0.111 0.000 2.313 203 R HA 0.140 4.450 4.340 -0.049 0.000 0.199 203 R C 1.597 177.804 176.300 -0.154 0.000 0.958 203 R CA 0.557 56.538 56.100 -0.198 0.000 1.047 203 R CB -0.302 29.704 30.300 -0.491 0.000 0.955 203 R HN 1.001 nan 8.270 nan 0.000 0.481 204 G N 1.117 109.839 108.800 -0.130 0.000 2.160 204 G HA2 -0.302 3.629 3.960 -0.049 0.000 0.244 204 G HA3 -0.302 3.629 3.960 -0.049 0.000 0.244 204 G C -0.273 174.656 174.900 0.048 0.000 1.022 204 G CA 0.752 45.845 45.100 -0.011 0.000 0.741 204 G HN 0.524 nan 8.290 nan 0.000 0.508 205 Y N -3.243 116.985 120.300 -0.120 0.000 2.670 205 Y HA 0.788 5.304 4.550 -0.058 0.000 0.334 205 Y C 0.350 175.987 175.900 -0.438 0.000 1.185 205 Y CA -0.901 56.994 58.100 -0.342 0.000 1.053 205 Y CB 0.796 38.982 38.460 -0.457 0.000 1.298 205 Y HN 0.943 nan 8.280 nan 0.000 0.459 206 G N 0.236 108.733 108.800 -0.506 0.000 2.619 206 G HA2 0.641 4.571 3.960 -0.049 0.000 0.305 206 G HA3 0.641 4.571 3.960 -0.049 0.000 0.305 206 G C -2.530 171.901 174.900 -0.781 0.000 1.330 206 G CA -1.103 43.711 45.100 -0.477 0.000 0.789 206 G HN 0.513 nan 8.290 nan 0.000 0.487 207 F N -0.691 119.211 119.950 -0.080 0.000 2.565 207 F HA 0.683 5.177 4.527 -0.055 0.000 0.313 207 F C -0.094 175.654 175.800 -0.086 0.000 1.091 207 F CA -0.852 57.117 58.000 -0.052 0.000 0.915 207 F CB 2.827 41.862 39.000 0.059 0.000 1.208 207 F HN 0.273 nan 8.300 nan 0.000 0.453 208 V N 1.772 121.721 119.914 0.058 0.000 2.531 208 V HA 0.565 4.655 4.120 -0.049 0.000 0.301 208 V C -0.649 175.441 176.094 -0.007 0.000 1.034 208 V CA -0.672 61.569 62.300 -0.100 0.000 0.865 208 V CB 1.909 33.492 31.823 -0.400 0.000 0.995 208 V HN 0.799 nan 8.190 nan 0.000 0.424 209 S N 3.938 119.506 115.700 -0.220 0.000 2.537 209 S HA 0.881 5.322 4.470 -0.049 0.000 0.301 209 S C -1.066 173.290 174.600 -0.407 0.000 1.092 209 S CA -0.350 57.782 58.200 -0.114 0.000 1.048 209 S CB 1.306 64.446 63.200 -0.100 0.000 1.053 209 S HN 0.464 nan 8.310 nan 0.000 0.501 210 F N 0.125 120.129 119.950 0.090 0.000 2.599 210 F HA 0.335 4.832 4.527 -0.050 0.000 0.311 210 F C 1.632 177.552 175.800 0.200 0.000 1.076 210 F CA -0.919 57.168 58.000 0.144 0.000 0.937 210 F CB 1.614 40.740 39.000 0.210 0.000 1.282 210 F HN 0.646 nan 8.300 nan 0.000 0.460 211 T N -3.069 111.700 114.554 0.358 0.000 2.985 211 T HA 0.027 4.347 4.350 -0.049 0.000 0.266 211 T C 0.690 175.649 174.700 0.431 0.000 1.076 211 T CA 0.834 63.117 62.100 0.304 0.000 1.135 211 T CB -0.015 68.972 68.868 0.198 0.000 0.890 211 T HN 0.399 nan 8.240 nan 0.000 0.480 212 S N -0.263 115.664 115.700 0.379 0.000 2.500 212 S HA 0.370 4.810 4.470 -0.049 0.000 0.301 212 S C 0.751 175.287 174.600 -0.108 0.000 1.092 212 S CA -0.791 57.494 58.200 0.142 0.000 1.030 212 S CB 2.042 65.293 63.200 0.085 0.000 1.031 212 S HN 0.372 nan 8.310 nan 0.000 0.483 213 Q N 2.497 121.818 119.800 -0.799 0.000 2.050 213 Q HA -0.162 4.149 4.340 -0.049 0.000 0.202 213 Q C 0.745 176.611 176.000 -0.223 0.000 0.980 213 Q CA 2.464 57.752 55.803 -0.859 0.000 0.840 213 Q CB -0.254 27.697 28.738 -1.312 0.000 0.898 213 Q HN 0.902 nan 8.270 nan 0.000 0.424 214 D N 0.341 120.623 120.400 -0.197 0.000 2.123 214 D HA -0.167 4.443 4.640 -0.049 0.000 0.196 214 D C 1.481 177.740 176.300 -0.068 0.000 0.992 214 D CA 1.521 55.472 54.000 -0.082 0.000 0.833 214 D CB -0.021 40.741 40.800 -0.064 0.000 0.954 214 D HN 0.280 nan 8.370 nan 0.000 0.455 215 D N -0.223 120.137 120.400 -0.067 0.000 2.117 215 D HA -0.079 4.531 4.640 -0.049 0.000 0.198 215 D C 2.061 178.119 176.300 -0.403 0.000 0.982 215 D CA 1.023 54.972 54.000 -0.085 0.000 0.828 215 D CB -0.299 40.550 40.800 0.081 0.000 0.967 215 D HN 0.167 nan 8.370 nan 0.000 0.464 216 A N 0.983 123.514 122.820 -0.480 0.000 1.883 216 A HA -0.256 4.034 4.320 -0.049 0.000 0.217 216 A C 2.147 179.394 177.584 -0.563 0.000 1.186 216 A CA 1.849 53.376 52.037 -0.850 0.000 0.624 216 A CB -0.749 18.191 19.000 -0.099 0.000 0.822 216 A HN 0.243 nan 8.150 nan 0.000 0.444 217 Q N -0.450 119.235 119.800 -0.192 0.000 2.084 217 Q HA -0.215 4.095 4.340 -0.049 0.000 0.202 217 Q C 1.682 177.560 176.000 -0.204 0.000 0.978 217 Q CA 1.678 57.386 55.803 -0.158 0.000 0.844 217 Q CB -0.186 28.633 28.738 0.134 0.000 0.898 217 Q HN 0.677 nan 8.270 nan 0.000 0.426 218 N N 0.649 119.245 118.700 -0.174 0.000 2.120 218 N HA -0.155 4.556 4.740 -0.049 0.000 0.188 218 N C 1.612 176.992 175.510 -0.217 0.000 1.024 218 N CA 1.434 54.408 53.050 -0.127 0.000 0.852 218 N CB -0.512 37.952 38.487 -0.040 0.000 1.003 218 N HN 0.338 nan 8.380 nan 0.000 0.424 219 A N 1.453 124.019 122.820 -0.424 0.000 1.902 219 A HA -0.100 4.191 4.320 -0.049 0.000 0.217 219 A C 2.264 179.577 177.584 -0.451 0.000 1.181 219 A CA 1.342 52.929 52.037 -0.749 0.000 0.623 219 A CB -0.576 17.948 19.000 -0.793 0.000 0.818 219 A HN 0.291 nan 8.150 nan 0.000 0.443 220 M N -0.298 119.088 119.600 -0.357 0.000 2.080 220 M HA -0.223 4.227 4.480 -0.049 0.000 0.260 220 M C 1.302 177.502 176.300 -0.166 0.000 1.068 220 M CA 2.435 57.583 55.300 -0.254 0.000 1.109 220 M CB -0.448 31.906 32.600 -0.410 0.000 1.342 220 M HN 0.369 nan 8.290 nan 0.000 0.405 221 D N -0.098 120.208 120.400 -0.156 0.000 2.097 221 D HA -0.128 4.482 4.640 -0.049 0.000 0.195 221 D C 2.059 178.328 176.300 -0.051 0.000 0.989 221 D CA 1.627 55.577 54.000 -0.083 0.000 0.827 221 D CB -0.382 40.384 40.800 -0.057 0.000 0.966 221 D HN 0.358 nan 8.370 nan 0.000 0.456 222 S N -0.116 115.553 115.700 -0.052 0.000 2.382 222 S HA -0.059 4.382 4.470 -0.049 0.000 0.228 222 S C 1.736 176.343 174.600 0.012 0.000 1.027 222 S CA 0.818 59.035 58.200 0.028 0.000 0.991 222 S CB 0.060 63.371 63.200 0.185 0.000 0.823 222 S HN 0.217 nan 8.310 nan 0.000 0.469 223 M N 0.504 120.074 119.600 -0.049 0.000 2.441 223 M HA 0.261 4.712 4.480 -0.049 0.000 0.244 223 M C 0.520 176.821 176.300 0.002 0.000 1.122 223 M CA 0.178 55.453 55.300 -0.041 0.000 1.041 223 M CB -0.944 31.580 32.600 -0.126 0.000 1.438 223 M HN 0.153 nan 8.290 nan 0.000 0.484 224 Q N 1.262 121.058 119.800 -0.007 0.000 2.247 224 Q HA 0.310 4.621 4.340 -0.049 0.000 0.288 224 Q C 1.143 177.147 176.000 0.006 0.000 1.079 224 Q CA 1.590 57.393 55.803 -0.001 0.000 0.932 224 Q CB -0.017 28.708 28.738 -0.021 0.000 1.133 224 Q HN 0.656 nan 8.270 nan 0.000 0.377 225 G N 2.962 111.772 108.800 0.016 0.000 2.189 225 G HA2 -0.263 3.668 3.960 -0.049 0.000 0.267 225 G HA3 -0.263 3.668 3.960 -0.049 0.000 0.267 225 G C -0.123 174.784 174.900 0.012 0.000 0.975 225 G CA 0.303 45.412 45.100 0.014 0.000 0.644 225 G HN 0.592 nan 8.290 nan 0.000 0.537 226 Q N 1.117 120.922 119.800 0.009 0.000 2.327 226 Q HA 0.330 4.641 4.340 -0.049 0.000 0.254 226 Q C -0.131 175.871 176.000 0.004 0.000 0.952 226 Q CA -0.140 55.663 55.803 0.000 0.000 0.884 226 Q CB 0.731 29.462 28.738 -0.013 0.000 1.224 226 Q HN 0.392 nan 8.270 nan 0.000 0.422 227 D N 1.649 122.049 120.400 -0.000 0.000 2.389 227 D HA 0.269 4.879 4.640 -0.049 0.000 0.247 227 D C -0.522 175.778 176.300 -0.001 0.000 1.128 227 D CA -0.177 53.825 54.000 0.003 0.000 0.884 227 D CB 0.622 41.422 40.800 0.001 0.000 1.194 227 D HN 0.152 nan 8.370 nan 0.000 0.441 228 L N 2.924 124.153 121.223 0.010 0.000 2.404 228 L HA 0.293 4.604 4.340 -0.049 0.000 0.272 228 L C -0.668 176.210 176.870 0.012 0.000 0.980 228 L CA -0.519 54.328 54.840 0.010 0.000 0.836 228 L CB 1.027 43.103 42.059 0.029 0.000 1.238 228 L HN 0.263 nan 8.230 nan 0.000 0.408 229 N N 4.170 122.873 118.700 0.005 0.000 2.716 229 N HA -0.197 4.513 4.740 -0.049 0.000 0.250 229 N C 0.959 176.473 175.510 0.006 0.000 1.033 229 N CA 1.597 54.650 53.050 0.004 0.000 0.727 229 N CB -1.221 37.270 38.487 0.006 0.000 0.950 229 N HN 1.244 nan 8.380 nan 0.000 0.541 230 G N -1.935 106.868 108.800 0.005 0.000 2.176 230 G HA2 -0.337 3.593 3.960 -0.049 0.000 0.253 230 G HA3 -0.337 3.593 3.960 -0.049 0.000 0.253 230 G C -0.137 174.769 174.900 0.011 0.000 0.979 230 G CA 0.359 45.463 45.100 0.006 0.000 0.641 230 G HN 0.443 nan 8.290 nan 0.000 0.530 231 R N 0.416 120.925 120.500 0.015 0.000 2.534 231 R HA 0.441 4.752 4.340 -0.049 0.000 0.301 231 R C -2.858 173.457 176.300 0.024 0.000 0.961 231 R CA -2.050 54.063 56.100 0.021 0.000 0.871 231 R CB 2.215 32.531 30.300 0.026 0.000 1.170 231 R HN 0.109 nan 8.270 nan 0.000 0.446 232 P HA 0.091 nan 4.420 nan 0.000 0.271 232 P C -0.097 177.225 177.300 0.038 0.000 1.226 232 P CA -0.127 62.988 63.100 0.026 0.000 0.765 232 P CB 0.588 32.301 31.700 0.022 0.000 0.835 233 L N 4.406 125.656 121.223 0.045 0.000 2.462 233 L HA 0.126 4.436 4.340 -0.049 0.000 0.272 233 L C 1.210 178.114 176.870 0.057 0.000 1.166 233 L CA 0.253 55.133 54.840 0.067 0.000 0.880 233 L CB -0.147 41.975 42.059 0.105 0.000 1.142 233 L HN 0.220 nan 8.230 nan 0.000 0.473 234 R N 4.350 124.886 120.500 0.060 0.000 2.239 234 R HA 0.561 4.871 4.340 -0.049 0.000 0.332 234 R C -0.915 175.426 176.300 0.068 0.000 0.988 234 R CA -0.040 56.095 56.100 0.057 0.000 0.859 234 R CB 0.658 30.998 30.300 0.066 0.000 1.148 234 R HN 0.467 nan 8.270 nan 0.000 0.482 235 I N 3.408 123.999 120.570 0.034 0.000 2.433 235 I HA 0.414 4.554 4.170 -0.049 0.000 0.292 235 I C 0.042 176.133 176.117 -0.044 0.000 1.001 235 I CA -0.654 60.648 61.300 0.004 0.000 1.119 235 I CB 1.646 39.627 38.000 -0.032 0.000 1.289 235 I HN 0.698 nan 8.210 nan 0.000 0.438 236 N N 2.931 121.622 118.700 -0.014 0.000 3.157 236 N HA 0.427 5.138 4.740 -0.049 0.000 0.291 236 N C -1.572 173.887 175.510 -0.085 0.000 1.515 236 N CA -1.042 51.955 53.050 -0.087 0.000 0.807 236 N CB 1.057 39.543 38.487 -0.001 0.000 1.672 236 N HN 0.344 nan 8.380 nan 0.000 0.592 237 W N 0.704 122.057 121.300 0.089 0.000 2.216 237 W HA 0.454 5.082 4.660 -0.053 0.000 0.326 237 W C 0.670 177.277 176.519 0.146 0.000 1.319 237 W CA -0.471 56.944 57.345 0.117 0.000 1.213 237 W CB 0.601 30.111 29.460 0.083 0.000 1.171 237 W HN 0.528 nan 8.180 nan 0.000 0.557 238 A N 2.728 125.851 122.820 0.505 0.000 2.511 238 A HA 0.576 4.866 4.320 -0.049 0.000 0.242 238 A C 0.033 177.785 177.584 0.279 0.000 1.069 238 A CA 0.322 52.632 52.037 0.456 0.000 0.763 238 A CB -0.004 19.318 19.000 0.536 0.000 1.001 238 A HN 0.793 nan 8.150 nan 0.000 0.498 239 A N 0.000 122.927 122.820 0.179 0.000 2.254 239 A HA 0.000 4.290 4.320 -0.049 0.000 0.244 239 A CA 0.000 52.085 52.037 0.080 0.000 0.836 239 A CB 0.000 19.012 19.000 0.020 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486