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 2c2o_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.589 177.584 0.008 0.000 1.274 175 A CA 0.000 52.041 52.037 0.007 0.000 0.836 175 A CB 0.000 19.004 19.000 0.007 0.000 0.831 176 S N -0.595 115.110 115.700 0.008 0.000 2.550 176 S HA 0.935 5.404 4.470 -0.000 0.000 0.270 176 S C -0.228 174.377 174.600 0.008 0.000 1.145 176 S CA -0.010 58.195 58.200 0.009 0.000 0.852 176 S CB 1.302 64.507 63.200 0.008 0.000 1.119 176 S HN 2.516 nan 8.310 nan 0.000 0.465 177 G N -0.362 108.443 108.800 0.009 0.000 2.727 177 G HA2 0.616 4.576 3.960 -0.000 0.000 0.289 177 G HA3 0.616 4.576 3.960 -0.000 0.000 0.289 177 G C 0.297 175.202 174.900 0.009 0.000 1.418 177 G CA -0.222 44.883 45.100 0.009 0.000 0.818 177 G HN 1.678 nan 8.290 nan 0.000 0.486 178 V N -2.355 117.563 119.914 0.008 0.000 3.650 178 V HA 0.237 4.357 4.120 -0.000 0.000 0.271 178 V C 0.856 176.955 176.094 0.009 0.000 1.281 178 V CA 1.508 63.812 62.300 0.007 0.000 1.120 178 V CB -0.020 31.806 31.823 0.006 0.000 0.856 178 V HN 0.580 nan 8.190 nan 0.000 0.443 179 D N 0.230 120.637 120.400 0.012 0.000 2.501 179 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 179 D C 0.120 176.432 176.300 0.019 0.000 1.202 179 D CA 0.011 54.020 54.000 0.014 0.000 0.829 179 D CB -0.006 40.802 40.800 0.013 0.000 1.023 179 D HN 0.708 nan 8.370 nan 0.000 0.499 180 D N -0.743 119.670 120.400 0.021 0.000 2.552 180 D HA 0.335 4.975 4.640 -0.000 0.000 0.239 180 D C -0.499 175.822 176.300 0.035 0.000 1.139 180 D CA -0.619 53.398 54.000 0.028 0.000 0.914 180 D CB 1.304 42.118 40.800 0.024 0.000 1.461 180 D HN -0.162 nan 8.370 nan 0.000 0.462 181 D N 0.054 120.486 120.400 0.053 0.000 2.812 181 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 181 D C -0.558 175.777 176.300 0.058 0.000 1.162 181 D CA 0.373 54.417 54.000 0.072 0.000 0.740 181 D CB -0.617 40.215 40.800 0.053 0.000 1.000 181 D HN 0.303 nan 8.370 nan 0.000 0.416 182 M N 0.725 120.362 119.600 0.063 0.000 2.242 182 M HA 0.426 4.905 4.480 -0.000 0.000 0.344 182 M C 1.862 178.101 176.300 -0.103 0.000 1.140 182 M CA 0.339 55.639 55.300 -0.000 0.000 1.160 182 M CB 0.596 33.201 32.600 0.009 0.000 1.491 182 M HN 0.250 nan 8.290 nan 0.000 0.459 183 A N 2.645 125.391 122.820 -0.125 0.000 1.841 183 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 183 A C 0.770 178.130 177.584 -0.373 0.000 1.199 183 A CA 1.165 53.084 52.037 -0.197 0.000 0.621 183 A CB -0.642 18.292 19.000 -0.110 0.000 0.835 183 A HN 0.789 nan 8.150 nan 0.000 0.445 184 C N 1.512 120.669 119.300 -0.239 0.000 2.349 184 C HA 0.408 4.867 4.460 -0.000 0.000 0.348 184 C C -0.100 174.781 174.990 -0.181 0.000 1.223 184 C CA -1.017 57.873 59.018 -0.213 0.000 1.746 184 C CB -1.570 26.116 27.740 -0.090 0.000 2.360 184 C HN 0.458 nan 8.230 nan 0.000 0.533 185 H N 3.111 122.184 119.070 0.005 0.000 2.848 185 H HA 0.315 4.870 4.556 -0.000 0.000 0.317 185 H C 0.041 175.373 175.328 0.008 0.000 1.046 185 H CA 0.544 56.595 56.048 0.006 0.000 1.470 185 H CB 0.563 30.328 29.762 0.005 0.000 1.483 185 H HN 0.629 nan 8.280 nan 0.000 0.548 186 K N 2.875 123.354 120.400 0.132 0.000 2.480 186 K HA 0.473 4.793 4.320 -0.000 0.000 0.258 186 K C -0.271 176.370 176.600 0.067 0.000 0.990 186 K CA -0.967 55.367 56.287 0.079 0.000 0.857 186 K CB 2.712 35.244 32.500 0.053 0.000 1.384 186 K HN 0.414 nan 8.250 nan 0.000 0.446 187 I N -1.456 119.147 120.570 0.054 0.000 2.892 187 I HA 0.551 4.721 4.170 -0.000 0.000 0.306 187 I C -2.729 173.421 176.117 0.056 0.000 1.078 187 I CA -2.691 58.638 61.300 0.049 0.000 1.032 187 I CB 0.429 38.453 38.000 0.041 0.000 1.229 187 I HN 0.384 nan 8.210 nan 0.000 0.435 188 P HA 0.152 nan 4.420 nan 0.000 0.267 188 P C 1.217 178.573 177.300 0.093 0.000 1.200 188 P CA -0.360 62.781 63.100 0.069 0.000 0.772 188 P CB 0.667 32.409 31.700 0.070 0.000 0.855 189 V N -0.620 119.349 119.914 0.092 0.000 2.970 189 V HA -0.087 4.033 4.120 -0.000 0.000 0.260 189 V C 1.208 177.424 176.094 0.203 0.000 1.100 189 V CA 1.382 63.757 62.300 0.124 0.000 1.122 189 V CB -0.847 31.030 31.823 0.090 0.000 0.721 189 V HN 0.388 nan 8.190 nan 0.000 0.483 190 E N 1.285 121.579 120.200 0.156 0.000 2.489 190 E HA 0.372 4.722 4.350 -0.000 0.000 0.193 190 E C 1.106 177.913 176.600 0.345 0.000 1.057 190 E CA 0.643 57.141 56.400 0.162 0.000 0.866 190 E CB 0.400 30.125 29.700 0.041 0.000 0.916 190 E HN 0.775 nan 8.360 nan 0.000 0.500 191 A N 1.462 124.449 122.820 0.279 0.000 2.332 191 A HA 0.196 4.515 4.320 -0.000 0.000 0.258 191 A C 0.230 177.936 177.584 0.204 0.000 1.087 191 A CA -0.147 52.023 52.037 0.221 0.000 0.802 191 A CB 0.295 19.364 19.000 0.115 0.000 1.042 191 A HN 0.210 nan 8.150 nan 0.000 0.489 192 D N -1.482 118.983 120.400 0.109 0.000 2.947 192 D HA -0.145 4.494 4.640 -0.000 0.000 0.224 192 D C -0.895 175.305 176.300 -0.166 0.000 1.132 192 D CA 1.276 55.252 54.000 -0.040 0.000 0.801 192 D CB -1.685 39.040 40.800 -0.123 0.000 1.097 192 D HN 0.386 nan 8.370 nan 0.000 0.431 193 F N 0.317 120.273 119.950 0.011 0.000 2.480 193 F HA 0.566 5.093 4.527 -0.000 0.000 0.329 193 F C 0.401 176.180 175.800 -0.034 0.000 1.091 193 F CA -0.902 57.062 58.000 -0.059 0.000 0.972 193 F CB 1.881 40.880 39.000 -0.002 0.000 1.150 193 F HN -0.132 nan 8.300 nan 0.000 0.467 194 L N 4.682 125.916 121.223 0.018 0.000 2.409 194 L HA 0.488 4.827 4.340 -0.000 0.000 0.272 194 L C -2.050 174.765 176.870 -0.093 0.000 0.980 194 L CA -0.673 54.211 54.840 0.073 0.000 0.826 194 L CB 1.340 43.475 42.059 0.126 0.000 1.268 194 L HN 0.547 nan 8.230 nan 0.000 0.407 195 Y N 3.693 124.014 120.300 0.035 0.000 2.356 195 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 195 Y C 0.633 176.426 175.900 -0.178 0.000 0.958 195 Y CA -0.696 57.307 58.100 -0.162 0.000 1.196 195 Y CB 1.834 40.101 38.460 -0.322 0.000 1.137 195 Y HN 0.685 nan 8.280 nan 0.000 0.485 196 A N 4.618 127.439 122.820 0.001 0.000 2.774 196 A HA 0.473 4.793 4.320 -0.000 0.000 0.326 196 A C -1.176 176.440 177.584 0.054 0.000 1.478 196 A CA -0.458 51.663 52.037 0.140 0.000 1.099 196 A CB -0.769 18.427 19.000 0.326 0.000 1.148 196 A HN 0.674 nan 8.150 nan 0.000 0.519 197 Y N 1.081 121.381 120.300 0.001 0.000 2.304 197 Y HA 0.183 4.733 4.550 -0.000 0.000 0.327 197 Y C 1.930 177.378 175.900 -0.753 0.000 1.209 197 Y CA 0.642 58.618 58.100 -0.206 0.000 1.299 197 Y CB 1.247 39.635 38.460 -0.120 0.000 1.249 197 Y HN 0.749 nan 8.280 nan 0.000 0.519 198 S N -0.461 114.792 115.700 -0.744 0.000 2.436 198 S HA -0.007 4.462 4.470 -0.000 0.000 0.228 198 S C 0.747 175.065 174.600 -0.469 0.000 1.014 198 S CA 0.944 58.424 58.200 -1.200 0.000 0.950 198 S CB -0.044 62.875 63.200 -0.469 0.000 0.784 198 S HN 0.678 nan 8.310 nan 0.000 0.504 199 T N 0.201 114.622 114.554 -0.222 0.000 2.865 199 T HA 0.684 5.034 4.350 -0.000 0.000 0.294 199 T C -0.780 173.856 174.700 -0.107 0.000 1.119 199 T CA -0.274 61.761 62.100 -0.107 0.000 1.007 199 T CB 1.443 70.293 68.868 -0.029 0.000 1.225 199 T HN 0.499 nan 8.240 nan 0.000 0.515 200 A N 2.483 125.231 122.820 -0.121 0.000 2.366 200 A HA 0.611 4.931 4.320 -0.000 0.000 0.249 200 A C -2.430 175.132 177.584 -0.036 0.000 1.084 200 A CA -1.054 50.901 52.037 -0.135 0.000 0.794 200 A CB -0.669 18.153 19.000 -0.297 0.000 1.034 200 A HN 0.637 nan 8.150 nan 0.000 0.491 201 P HA 0.255 nan 4.420 nan 0.000 0.263 201 P C 0.911 178.246 177.300 0.060 0.000 1.195 201 P CA 1.916 64.964 63.100 -0.086 0.000 0.762 201 P CB 0.535 32.165 31.700 -0.118 0.000 0.799 202 G N 1.036 109.812 108.800 -0.041 0.000 2.176 202 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 202 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 202 G C -0.260 174.502 174.900 -0.230 0.000 0.979 202 G CA -0.304 44.720 45.100 -0.127 0.000 0.641 202 G HN 0.422 nan 8.290 nan 0.000 0.530 203 Y N -0.796 119.407 120.300 -0.161 0.000 2.567 203 Y HA 0.713 5.262 4.550 -0.001 0.000 0.333 203 Y C 0.928 176.730 175.900 -0.164 0.000 1.106 203 Y CA -1.436 56.585 58.100 -0.130 0.000 1.157 203 Y CB 0.704 39.152 38.460 -0.019 0.000 1.277 203 Y HN 0.141 nan 8.280 nan 0.000 0.490 204 Y N -0.068 120.249 120.300 0.029 0.000 2.296 204 Y HA 0.278 4.828 4.550 -0.001 0.000 0.343 204 Y C 0.631 176.397 175.900 -0.224 0.000 1.292 204 Y CA 0.424 58.418 58.100 -0.178 0.000 1.490 204 Y CB 0.869 39.124 38.460 -0.343 0.000 1.359 204 Y HN 0.396 nan 8.280 nan 0.000 0.599 205 S N 0.827 116.412 115.700 -0.192 0.000 2.521 205 S HA 0.456 4.926 4.470 -0.000 0.000 0.295 205 S C -1.687 172.592 174.600 -0.535 0.000 1.098 205 S CA -0.755 57.303 58.200 -0.237 0.000 0.999 205 S CB 0.365 63.490 63.200 -0.125 0.000 1.034 205 S HN 0.504 nan 8.310 nan 0.000 0.483 206 W N 3.108 124.107 121.300 -0.502 0.000 2.438 206 W HA 0.686 5.346 4.660 -0.001 0.000 0.324 206 W C 0.509 176.540 176.519 -0.814 0.000 1.119 206 W CA -0.695 56.132 57.345 -0.865 0.000 1.221 206 W CB 0.903 29.255 29.460 -1.845 0.000 1.253 206 W HN 0.583 nan 8.180 nan 0.000 0.555 207 R N 2.859 123.196 120.500 -0.272 0.000 2.564 207 R HA 0.242 4.582 4.340 -0.000 0.000 0.284 207 R C -1.029 175.321 176.300 0.084 0.000 1.031 207 R CA -0.715 55.330 56.100 -0.091 0.000 0.904 207 R CB 1.232 31.501 30.300 -0.052 0.000 1.199 207 R HN 0.541 nan 8.270 nan 0.000 0.443 208 N N 2.159 120.985 118.700 0.210 0.000 2.414 208 N HA -0.021 4.718 4.740 -0.000 0.000 0.256 208 N C 0.518 176.121 175.510 0.156 0.000 1.029 208 N CA 0.201 53.407 53.050 0.260 0.000 0.948 208 N CB 1.635 40.333 38.487 0.351 0.000 1.102 208 N HN 0.774 nan 8.380 nan 0.000 0.496 209 S N 3.231 119.004 115.700 0.121 0.000 2.462 209 S HA -0.171 4.298 4.470 -0.000 0.000 0.243 209 S C 1.396 176.041 174.600 0.076 0.000 1.003 209 S CA 1.059 59.306 58.200 0.079 0.000 0.970 209 S CB 0.105 63.342 63.200 0.062 0.000 0.762 209 S HN 0.757 nan 8.310 nan 0.000 0.510 210 K N 0.544 121.000 120.400 0.093 0.000 2.312 210 K HA 0.097 4.416 4.320 -0.000 0.000 0.206 210 K C 0.776 177.429 176.600 0.089 0.000 1.121 210 K CA 0.634 56.968 56.287 0.079 0.000 0.923 210 K CB 0.200 32.742 32.500 0.069 0.000 1.162 210 K HN 0.178 nan 8.250 nan 0.000 0.478 211 D N 0.675 121.148 120.400 0.122 0.000 2.347 211 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 211 D C 0.794 177.182 176.300 0.146 0.000 0.985 211 D CA 1.020 55.100 54.000 0.134 0.000 0.879 211 D CB 0.787 41.689 40.800 0.170 0.000 0.919 211 D HN 0.511 nan 8.370 nan 0.000 0.526 212 G N 0.928 109.815 108.800 0.146 0.000 2.592 212 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.684 212 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.684 212 G C -0.109 174.892 174.900 0.168 0.000 1.291 212 G CA -0.314 44.864 45.100 0.129 0.000 0.891 212 G HN 0.302 nan 8.290 nan 0.000 0.544 213 S N -0.376 115.399 115.700 0.125 0.000 2.576 213 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 213 S C 1.217 175.930 174.600 0.188 0.000 1.339 213 S CA 0.684 58.952 58.200 0.112 0.000 1.039 213 S CB 0.727 63.983 63.200 0.093 0.000 0.902 213 S HN 0.881 nan 8.310 nan 0.000 0.516 214 W N 1.452 122.663 121.300 -0.148 0.000 2.338 214 W HA -0.056 4.603 4.660 -0.001 0.000 0.304 214 W C 1.988 178.367 176.519 -0.233 0.000 1.212 214 W CA 0.019 57.021 57.345 -0.572 0.000 1.264 214 W CB -1.582 27.382 29.460 -0.826 0.000 1.142 214 W HN 0.872 nan 8.180 nan 0.000 0.512 215 F N 1.038 121.026 119.950 0.063 0.000 2.075 215 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 215 F C 2.127 177.976 175.800 0.081 0.000 1.113 215 F CA 1.425 59.470 58.000 0.075 0.000 1.218 215 F CB -0.837 38.210 39.000 0.078 0.000 0.984 215 F HN -0.329 nan 8.300 nan 0.000 0.472 216 I N 0.484 121.053 120.570 -0.001 0.000 2.226 216 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 216 I C 2.318 178.402 176.117 -0.054 0.000 1.100 216 I CA 1.297 62.525 61.300 -0.119 0.000 1.374 216 I CB -1.691 36.308 38.000 -0.001 0.000 1.057 216 I HN 0.335 nan 8.210 nan 0.000 0.413 217 Q N 0.450 120.277 119.800 0.044 0.000 2.030 217 Q HA -0.183 4.156 4.340 -0.000 0.000 0.204 217 Q C 2.479 178.531 176.000 0.086 0.000 0.986 217 Q CA 2.229 58.088 55.803 0.093 0.000 0.843 217 Q CB -0.207 28.646 28.738 0.192 0.000 0.904 217 Q HN 0.419 nan 8.270 nan 0.000 0.420 218 S N 0.916 116.678 115.700 0.103 0.000 2.368 218 S HA -0.137 4.332 4.470 -0.000 0.000 0.225 218 S C 1.828 176.449 174.600 0.036 0.000 1.030 218 S CA 0.922 59.198 58.200 0.126 0.000 0.999 218 S CB -0.295 63.022 63.200 0.195 0.000 0.844 218 S HN 0.232 nan 8.310 nan 0.000 0.459 219 L N 1.724 122.878 121.223 -0.116 0.000 1.970 219 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 219 L C 2.318 179.159 176.870 -0.049 0.000 1.071 219 L CA 1.765 56.507 54.840 -0.163 0.000 0.751 219 L CB -1.203 40.584 42.059 -0.454 0.000 0.889 219 L HN 0.336 nan 8.230 nan 0.000 0.432 220 C N -0.215 119.049 119.300 -0.060 0.000 2.413 220 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 220 C C 3.006 177.996 174.990 0.001 0.000 1.236 220 C CA 0.688 59.687 59.018 -0.032 0.000 1.735 220 C CB -1.766 25.956 27.740 -0.030 0.000 2.031 220 C HN 0.743 nan 8.230 nan 0.000 0.474 221 A N 0.271 123.106 122.820 0.025 0.000 1.908 221 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 221 A C 2.174 179.791 177.584 0.054 0.000 1.181 221 A CA 1.960 54.020 52.037 0.037 0.000 0.627 221 A CB -0.473 18.566 19.000 0.065 0.000 0.818 221 A HN 0.516 nan 8.150 nan 0.000 0.445 222 M N -0.732 118.936 119.600 0.114 0.000 2.254 222 M HA 0.039 4.519 4.480 -0.000 0.000 0.265 222 M C 2.114 178.549 176.300 0.225 0.000 1.066 222 M CA 1.018 56.457 55.300 0.231 0.000 1.123 222 M CB -1.226 31.538 32.600 0.274 0.000 1.388 222 M HN 0.388 nan 8.290 nan 0.000 0.425 223 L N -0.114 121.187 121.223 0.131 0.000 2.056 223 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 223 L C 2.383 179.271 176.870 0.030 0.000 1.078 223 L CA 1.168 56.063 54.840 0.092 0.000 0.749 223 L CB -0.465 41.581 42.059 -0.021 0.000 0.901 223 L HN 0.279 nan 8.230 nan 0.000 0.433 224 K N -0.398 119.995 120.400 -0.012 0.000 2.209 224 K HA -0.245 4.074 4.320 -0.000 0.000 0.204 224 K C 2.035 178.588 176.600 -0.078 0.000 1.048 224 K CA 1.317 57.578 56.287 -0.043 0.000 0.940 224 K CB -0.040 32.434 32.500 -0.044 0.000 0.729 224 K HN 0.343 nan 8.250 nan 0.000 0.451 225 Q N -0.787 118.930 119.800 -0.138 0.000 2.373 225 Q HA -0.034 4.306 4.340 -0.000 0.000 0.210 225 Q C 0.627 176.335 176.000 -0.486 0.000 0.913 225 Q CA 0.787 56.365 55.803 -0.374 0.000 0.911 225 Q CB 0.443 28.828 28.738 -0.588 0.000 1.040 225 Q HN 0.326 nan 8.270 nan 0.000 0.521 226 Y N -1.629 118.735 120.300 0.107 0.000 2.471 226 Y HA 0.463 5.013 4.550 -0.000 0.000 0.249 226 Y C 1.723 177.762 175.900 0.231 0.000 1.116 226 Y CA 0.023 58.215 58.100 0.155 0.000 1.240 226 Y CB 0.224 38.786 38.460 0.170 0.000 1.251 226 Y HN 0.188 nan 8.280 nan 0.000 0.527 227 A N 0.769 123.786 122.820 0.327 0.000 1.986 227 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 227 A C 1.486 179.365 177.584 0.491 0.000 1.171 227 A CA 2.319 54.596 52.037 0.400 0.000 0.640 227 A CB -0.603 18.492 19.000 0.159 0.000 0.811 227 A HN 0.460 nan 8.150 nan 0.000 0.451 228 D N -1.960 118.626 120.400 0.311 0.000 2.427 228 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 228 D C 0.757 177.040 176.300 -0.028 0.000 1.157 228 D CA 0.165 54.278 54.000 0.189 0.000 0.828 228 D CB 0.141 40.943 40.800 0.003 0.000 0.974 228 D HN 0.532 nan 8.370 nan 0.000 0.498 229 K N -0.770 119.803 120.400 0.289 0.000 2.658 229 K HA 0.279 4.598 4.320 -0.000 0.000 0.202 229 K C 0.267 177.136 176.600 0.448 0.000 1.563 229 K CA -0.005 56.439 56.287 0.262 0.000 1.129 229 K CB 1.272 33.927 32.500 0.258 0.000 1.507 229 K HN -0.005 nan 8.250 nan 0.000 0.581 230 L N 1.488 123.012 121.223 0.502 0.000 2.341 230 L HA 0.371 4.711 4.340 -0.000 0.000 0.267 230 L C -0.034 177.004 176.870 0.280 0.000 1.009 230 L CA -1.063 54.019 54.840 0.403 0.000 0.819 230 L CB 1.866 44.088 42.059 0.272 0.000 1.323 230 L HN 0.040 nan 8.230 nan 0.000 0.425 231 E N 0.768 120.974 120.200 0.010 0.000 2.398 231 E HA -0.072 4.278 4.350 -0.000 0.000 0.263 231 E C 0.474 176.934 176.600 -0.233 0.000 1.046 231 E CA 0.028 56.056 56.400 -0.620 0.000 0.908 231 E CB 0.707 29.909 29.700 -0.829 0.000 0.963 231 E HN 0.455 nan 8.360 nan 0.000 0.431 232 F N 4.447 124.109 119.950 -0.481 0.000 2.087 232 F HA -0.308 4.218 4.527 -0.000 0.000 0.299 232 F C 1.961 177.704 175.800 -0.096 0.000 1.100 232 F CA 1.676 59.534 58.000 -0.236 0.000 1.226 232 F CB -0.258 38.533 39.000 -0.348 0.000 0.983 232 F HN 0.487 nan 8.300 nan 0.000 0.479 233 M N -0.551 118.918 119.600 -0.217 0.000 2.144 233 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 233 M C 2.295 178.573 176.300 -0.036 0.000 1.067 233 M CA 1.780 56.947 55.300 -0.220 0.000 1.095 233 M CB -1.936 30.567 32.600 -0.161 0.000 1.365 233 M HN 0.376 nan 8.290 nan 0.000 0.406 234 H N -0.609 118.408 119.070 -0.088 0.000 2.457 234 H HA -0.023 4.532 4.556 -0.001 0.000 0.294 234 H C 2.054 177.345 175.328 -0.062 0.000 1.064 234 H CA 0.459 56.466 56.048 -0.067 0.000 1.330 234 H CB 0.365 30.098 29.762 -0.048 0.000 1.395 234 H HN 0.220 nan 8.280 nan 0.000 0.541 235 I N 0.858 121.505 120.570 0.129 0.000 2.163 235 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 235 I C 2.306 178.475 176.117 0.087 0.000 1.081 235 I CA 1.160 62.558 61.300 0.162 0.000 1.353 235 I CB -1.006 37.222 38.000 0.381 0.000 1.054 235 I HN 0.309 nan 8.210 nan 0.000 0.407 236 L N 0.415 121.619 121.223 -0.031 0.000 2.187 236 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 236 L C 2.450 179.332 176.870 0.020 0.000 1.100 236 L CA 1.252 56.058 54.840 -0.056 0.000 0.765 236 L CB -0.849 41.051 42.059 -0.263 0.000 0.904 236 L HN 0.293 nan 8.230 nan 0.000 0.437 237 T N -1.305 113.256 114.554 0.013 0.000 2.904 237 T HA -0.058 4.291 4.350 -0.000 0.000 0.267 237 T C 2.007 176.721 174.700 0.024 0.000 1.059 237 T CA 0.602 62.714 62.100 0.019 0.000 1.137 237 T CB -0.021 68.849 68.868 0.003 0.000 0.879 237 T HN 0.209 nan 8.240 nan 0.000 0.467 238 R N 0.984 121.495 120.500 0.017 0.000 2.092 238 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 238 R C 2.489 178.848 176.300 0.098 0.000 1.119 238 R CA 0.653 56.771 56.100 0.030 0.000 0.970 238 R CB -1.324 28.977 30.300 0.002 0.000 0.864 238 R HN 0.325 nan 8.270 nan 0.000 0.440 239 V N 2.325 122.313 119.914 0.123 0.000 2.343 239 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 239 V C 1.896 178.106 176.094 0.194 0.000 1.051 239 V CA 1.847 64.249 62.300 0.170 0.000 1.036 239 V CB -0.611 31.319 31.823 0.179 0.000 0.654 239 V HN 0.242 nan 8.190 nan 0.000 0.451 240 N N 0.252 119.046 118.700 0.157 0.000 2.069 240 N HA -0.196 4.543 4.740 -0.000 0.000 0.191 240 N C 1.971 177.552 175.510 0.118 0.000 1.031 240 N CA 1.773 54.905 53.050 0.136 0.000 0.852 240 N CB -0.460 38.078 38.487 0.085 0.000 1.018 240 N HN 0.447 nan 8.380 nan 0.000 0.423 241 R N 1.133 121.687 120.500 0.089 0.000 2.081 241 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 241 R C 2.098 178.457 176.300 0.098 0.000 1.131 241 R CA 1.435 57.578 56.100 0.072 0.000 0.960 241 R CB -0.062 30.264 30.300 0.042 0.000 0.856 241 R HN 0.155 nan 8.270 nan 0.000 0.436 242 K N -0.149 120.329 120.400 0.130 0.000 2.009 242 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 242 K C 1.858 178.617 176.600 0.266 0.000 1.049 242 K CA 1.888 58.274 56.287 0.166 0.000 0.929 242 K CB -0.067 32.550 32.500 0.194 0.000 0.714 242 K HN 0.074 nan 8.250 nan 0.000 0.440 243 V N 1.127 121.222 119.914 0.302 0.000 2.343 243 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 243 V C 2.411 178.680 176.094 0.291 0.000 1.051 243 V CA 2.009 64.525 62.300 0.361 0.000 1.036 243 V CB -0.679 31.322 31.823 0.297 0.000 0.654 243 V HN 0.520 nan 8.190 nan 0.000 0.451 244 A N 0.463 123.397 122.820 0.189 0.000 1.969 244 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 244 A C 2.436 180.064 177.584 0.073 0.000 1.169 244 A CA 2.490 54.601 52.037 0.123 0.000 0.635 244 A CB -0.663 18.386 19.000 0.082 0.000 0.810 244 A HN 0.655 nan 8.150 nan 0.000 0.445 245 T N -2.905 111.682 114.554 0.056 0.000 3.004 245 T HA 0.081 4.431 4.350 -0.000 0.000 0.243 245 T C 1.377 176.031 174.700 -0.077 0.000 1.020 245 T CA 0.935 63.031 62.100 -0.006 0.000 1.145 245 T CB -0.307 68.555 68.868 -0.009 0.000 0.876 245 T HN 0.476 nan 8.240 nan 0.000 0.449 246 E N 0.275 120.408 120.200 -0.111 0.000 2.494 246 E HA 0.269 4.619 4.350 -0.000 0.000 0.193 246 E C -0.964 175.211 176.600 -0.708 0.000 1.074 246 E CA 0.001 56.181 56.400 -0.366 0.000 0.867 246 E CB -0.028 29.410 29.700 -0.436 0.000 0.924 246 E HN 0.488 nan 8.360 nan 0.000 0.502 247 F N 0.275 119.987 119.950 -0.397 0.000 2.578 247 F HA 0.389 4.916 4.527 -0.001 0.000 0.311 247 F C -0.188 175.177 175.800 -0.725 0.000 1.094 247 F CA -0.896 56.622 58.000 -0.803 0.000 0.923 247 F CB 2.156 40.319 39.000 -1.394 0.000 1.230 247 F HN -0.276 nan 8.300 nan 0.000 0.450 248 E N 1.352 121.249 120.200 -0.506 0.000 2.321 248 E HA 0.361 4.711 4.350 -0.000 0.000 0.281 248 E C -1.170 175.386 176.600 -0.074 0.000 0.910 248 E CA -0.582 55.683 56.400 -0.225 0.000 0.770 248 E CB 1.796 31.400 29.700 -0.160 0.000 1.225 248 E HN 0.651 nan 8.360 nan 0.000 0.417 249 S N 3.032 118.727 115.700 -0.008 0.000 2.579 249 S HA 0.325 4.794 4.470 -0.000 0.000 0.275 249 S C -0.322 174.244 174.600 -0.058 0.000 1.345 249 S CA -0.455 57.656 58.200 -0.148 0.000 1.031 249 S CB 0.518 62.988 63.200 -1.216 0.000 0.892 249 S HN 0.418 nan 8.310 nan 0.000 0.529 250 F N 1.116 121.061 119.950 -0.008 0.000 2.540 250 F HA 0.686 5.212 4.527 -0.000 0.000 0.317 250 F C -0.288 175.610 175.800 0.164 0.000 1.104 250 F CA -0.167 57.933 58.000 0.167 0.000 0.913 250 F CB 2.031 41.098 39.000 0.112 0.000 1.170 250 F HN 0.862 nan 8.300 nan 0.000 0.450 251 S N 4.875 120.251 115.700 -0.539 0.000 2.543 251 S HA 0.358 4.827 4.470 -0.000 0.000 0.274 251 S C -0.021 174.289 174.600 -0.483 0.000 1.149 251 S CA -0.645 57.307 58.200 -0.413 0.000 0.866 251 S CB 0.507 63.733 63.200 0.042 0.000 1.111 251 S HN 0.672 nan 8.310 nan 0.000 0.457 252 F N 1.072 120.870 119.950 -0.253 0.000 2.502 252 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 252 F C 1.307 177.041 175.800 -0.111 0.000 1.111 252 F CA 0.119 58.002 58.000 -0.196 0.000 1.445 252 F CB 0.297 39.255 39.000 -0.070 0.000 1.081 252 F HN 0.477 nan 8.300 nan 0.000 0.558 253 D N 0.659 121.139 120.400 0.133 0.000 2.347 253 D HA 0.248 4.888 4.640 -0.000 0.000 0.235 253 D C 1.001 177.406 176.300 0.176 0.000 1.149 253 D CA 0.104 54.202 54.000 0.163 0.000 0.850 253 D CB 1.568 42.501 40.800 0.221 0.000 1.061 253 D HN 0.109 nan 8.370 nan 0.000 0.487 254 A N 3.402 126.289 122.820 0.111 0.000 1.958 254 A HA -0.243 4.076 4.320 -0.000 0.000 0.221 254 A C 2.074 179.738 177.584 0.133 0.000 1.178 254 A CA 2.145 54.247 52.037 0.108 0.000 0.642 254 A CB -0.686 18.353 19.000 0.065 0.000 0.816 254 A HN 0.651 nan 8.150 nan 0.000 0.453 255 T N -0.937 113.693 114.554 0.126 0.000 2.699 255 T HA -0.144 4.205 4.350 -0.000 0.000 0.268 255 T C 0.987 175.600 174.700 -0.145 0.000 1.036 255 T CA 1.736 63.826 62.100 -0.016 0.000 1.147 255 T CB -0.383 68.464 68.868 -0.036 0.000 0.862 255 T HN 0.480 nan 8.240 nan 0.000 0.446 256 F N -0.275 119.749 119.950 0.124 0.000 2.641 256 F HA 0.329 4.856 4.527 -0.000 0.000 0.302 256 F C 0.745 176.629 175.800 0.140 0.000 1.098 256 F CA -0.870 57.264 58.000 0.224 0.000 1.318 256 F CB -0.248 38.912 39.000 0.266 0.000 1.035 256 F HN 0.149 nan 8.300 nan 0.000 0.551 257 H N 0.311 119.433 119.070 0.086 0.000 2.481 257 H HA 0.577 5.133 4.556 -0.001 0.000 0.339 257 H C 0.773 176.071 175.328 -0.051 0.000 1.131 257 H CA -0.429 55.591 56.048 -0.047 0.000 1.301 257 H CB 1.237 30.944 29.762 -0.092 0.000 1.476 257 H HN 0.141 nan 8.280 nan 0.000 0.529 258 A N 2.814 125.126 122.820 -0.846 0.000 2.869 258 A HA -0.184 4.136 4.320 -0.000 0.000 0.280 258 A C -0.140 177.299 177.584 -0.242 0.000 1.458 258 A CA 0.844 52.559 52.037 -0.536 0.000 0.776 258 A CB -2.058 16.687 19.000 -0.425 0.000 1.028 258 A HN 0.508 nan 8.150 nan 0.000 0.547 259 K N 0.233 120.479 120.400 -0.257 0.000 2.098 259 K HA 0.664 4.984 4.320 -0.000 0.000 0.261 259 K C 0.379 176.941 176.600 -0.064 0.000 0.987 259 K CA -0.346 55.871 56.287 -0.115 0.000 0.916 259 K CB 0.889 33.380 32.500 -0.015 0.000 1.039 259 K HN 0.397 nan 8.250 nan 0.000 0.455 260 K N 1.160 121.617 120.400 0.095 0.000 2.313 260 K HA 0.388 4.708 4.320 -0.000 0.000 0.235 260 K C -0.580 176.202 176.600 0.303 0.000 1.035 260 K CA -0.753 55.644 56.287 0.182 0.000 0.868 260 K CB 1.844 34.404 32.500 0.099 0.000 1.232 260 K HN 0.570 nan 8.250 nan 0.000 0.459 261 Q N 0.923 120.932 119.800 0.348 0.000 2.340 261 Q HA 0.437 4.777 4.340 -0.000 0.000 0.276 261 Q C -1.724 174.384 176.000 0.180 0.000 1.048 261 Q CA -0.642 55.344 55.803 0.306 0.000 0.832 261 Q CB 1.884 30.916 28.738 0.489 0.000 1.373 261 Q HN 0.455 nan 8.270 nan 0.000 0.409 262 I N 4.885 125.487 120.570 0.052 0.000 2.468 262 I HA 0.495 4.665 4.170 -0.000 0.000 0.285 262 I C -2.622 173.488 176.117 -0.013 0.000 1.039 262 I CA -2.360 58.953 61.300 0.021 0.000 1.074 262 I CB 1.854 39.828 38.000 -0.044 0.000 1.228 262 I HN 0.597 nan 8.210 nan 0.000 0.436 263 P HA 0.073 nan 4.420 nan 0.000 0.271 263 P C -0.971 176.304 177.300 -0.041 0.000 1.233 263 P CA -0.211 62.848 63.100 -0.068 0.000 0.789 263 P CB 0.597 32.332 31.700 0.058 0.000 0.951 264 C N 3.434 122.709 119.300 -0.042 0.000 2.407 264 C HA 0.496 4.956 4.460 -0.000 0.000 0.328 264 C C -0.348 174.723 174.990 0.135 0.000 1.137 264 C CA -0.635 58.406 59.018 0.039 0.000 1.390 264 C CB -1.561 26.183 27.740 0.007 0.000 1.989 264 C HN 0.402 nan 8.230 nan 0.000 0.432 265 I N 6.282 126.909 120.570 0.096 0.000 2.337 265 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 265 I C -0.190 176.000 176.117 0.122 0.000 1.046 265 I CA 0.075 61.431 61.300 0.095 0.000 1.324 265 I CB 1.020 39.036 38.000 0.027 0.000 1.409 265 I HN 0.298 nan 8.210 nan 0.000 0.494 266 V N 5.662 125.690 119.914 0.190 0.000 2.326 266 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 266 V C 0.069 176.296 176.094 0.222 0.000 1.015 266 V CA -0.323 62.101 62.300 0.207 0.000 0.823 266 V CB 1.333 33.332 31.823 0.293 0.000 1.009 266 V HN 0.770 nan 8.190 nan 0.000 0.436 267 S N 5.310 121.097 115.700 0.145 0.000 2.451 267 S HA 0.722 5.192 4.470 -0.000 0.000 0.301 267 S C 0.124 174.808 174.600 0.140 0.000 1.116 267 S CA -0.558 57.722 58.200 0.134 0.000 1.093 267 S CB 1.080 64.316 63.200 0.060 0.000 1.017 267 S HN 0.715 nan 8.310 nan 0.000 0.482 268 M N 4.741 124.445 119.600 0.174 0.000 2.625 268 M HA 0.296 4.776 4.480 -0.000 0.000 0.396 268 M C -0.840 175.538 176.300 0.130 0.000 1.174 268 M CA -0.083 55.316 55.300 0.165 0.000 0.898 268 M CB 0.444 33.188 32.600 0.241 0.000 1.450 268 M HN 0.364 nan 8.290 nan 0.000 0.522 269 L N 0.388 121.663 121.223 0.087 0.000 2.464 269 L HA 0.250 4.590 4.340 -0.000 0.000 0.264 269 L C 1.462 178.346 176.870 0.023 0.000 1.199 269 L CA 0.095 54.959 54.840 0.038 0.000 0.818 269 L CB 0.735 42.803 42.059 0.014 0.000 1.102 269 L HN 0.331 nan 8.230 nan 0.000 0.473 270 T N -2.812 111.744 114.554 0.003 0.000 3.044 270 T HA 0.298 4.648 4.350 -0.000 0.000 0.260 270 T C 0.333 175.024 174.700 -0.015 0.000 1.019 270 T CA -0.231 61.869 62.100 0.000 0.000 0.921 270 T CB 0.227 69.097 68.868 0.002 0.000 1.053 270 T HN 0.522 nan 8.240 nan 0.000 0.533 271 K N 0.440 120.822 120.400 -0.029 0.000 2.499 271 K HA 0.486 4.806 4.320 -0.000 0.000 0.277 271 K C -1.153 175.407 176.600 -0.067 0.000 1.025 271 K CA -0.903 55.362 56.287 -0.037 0.000 0.900 271 K CB 2.102 34.580 32.500 -0.036 0.000 1.494 271 K HN 0.084 nan 8.250 nan 0.000 0.442 272 E N 0.837 120.995 120.200 -0.070 0.000 2.373 272 E HA 0.202 4.552 4.350 -0.000 0.000 0.263 272 E C -1.104 175.349 176.600 -0.245 0.000 1.073 272 E CA -0.493 55.805 56.400 -0.170 0.000 0.894 272 E CB 0.718 30.361 29.700 -0.094 0.000 1.008 272 E HN 0.115 nan 8.360 nan 0.000 0.420 273 L N 3.855 124.806 121.223 -0.454 0.000 2.342 273 L HA 0.333 4.672 4.340 -0.000 0.000 0.276 273 L C -1.918 174.460 176.870 -0.820 0.000 0.997 273 L CA -0.454 54.088 54.840 -0.497 0.000 0.838 273 L CB 0.391 42.214 42.059 -0.395 0.000 1.224 273 L HN 0.409 nan 8.230 nan 0.000 0.416 274 Y N 4.923 124.930 120.300 -0.490 0.000 2.341 274 Y HA 0.347 4.896 4.550 -0.001 0.000 0.338 274 Y C 0.443 176.010 175.900 -0.555 0.000 0.965 274 Y CA -0.448 57.296 58.100 -0.594 0.000 1.108 274 Y CB 1.270 39.277 38.460 -0.754 0.000 1.180 274 Y HN 0.517 nan 8.280 nan 0.000 0.458 275 F N 0.943 120.843 119.950 -0.083 0.000 2.502 275 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 275 F C 0.532 176.385 175.800 0.087 0.000 1.111 275 F CA -0.127 57.860 58.000 -0.021 0.000 1.445 275 F CB -0.586 38.414 39.000 0.001 0.000 1.081 275 F HN 0.462 nan 8.300 nan 0.000 0.558 276 Y N -0.625 119.843 120.300 0.281 0.000 2.596 276 Y HA 0.635 5.185 4.550 -0.001 0.000 0.326 276 Y C 0.154 176.174 175.900 0.200 0.000 1.167 276 Y CA -1.897 56.319 58.100 0.193 0.000 1.246 276 Y CB 0.496 39.023 38.460 0.111 0.000 1.347 276 Y HN 0.049 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.233 119.070 0.271 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.125 56.048 0.128 0.000 1.023 277 H CB 0.000 29.781 29.762 0.032 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496