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 2h5j_1_B DATA FIRST_RESID 184 DATA SEQUENCE CHKIPVEADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYHH 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 184 C HA 0.000 nan 4.460 nan 0.000 0.325 184 C C 0.000 174.927 174.990 -0.105 0.000 1.270 184 C CA 0.000 58.973 59.018 -0.075 0.000 1.963 184 C CB 0.000 27.732 27.740 -0.014 0.000 2.134 185 H N 1.747 120.821 119.070 0.006 0.000 2.668 185 H HA 0.561 5.119 4.556 0.004 0.000 0.303 185 H C -0.017 175.316 175.328 0.009 0.000 1.074 185 H CA 0.642 56.695 56.048 0.008 0.000 1.406 185 H CB 1.081 30.847 29.762 0.006 0.000 1.442 185 H HN 0.563 nan 8.280 nan 0.000 0.482 186 K N 2.995 123.493 120.400 0.165 0.000 2.306 186 K HA 0.571 4.896 4.320 0.009 0.000 0.236 186 K C -0.120 176.530 176.600 0.085 0.000 1.013 186 K CA -0.870 55.475 56.287 0.096 0.000 0.857 186 K CB 2.202 34.741 32.500 0.065 0.000 1.214 186 K HN 0.491 nan 8.250 nan 0.000 0.449 187 I N -2.107 118.498 120.570 0.059 0.000 2.740 187 I HA 0.564 4.739 4.170 0.009 0.000 0.303 187 I C -2.534 173.616 176.117 0.056 0.000 1.044 187 I CA -2.671 58.660 61.300 0.051 0.000 1.064 187 I CB 1.342 39.364 38.000 0.037 0.000 1.249 187 I HN 0.303 nan 8.210 nan 0.000 0.433 188 P HA 0.073 nan 4.420 nan 0.000 0.269 188 P C 0.930 178.279 177.300 0.083 0.000 1.209 188 P CA -0.561 62.577 63.100 0.063 0.000 0.776 188 P CB 0.914 32.652 31.700 0.063 0.000 0.876 189 V N -0.702 119.259 119.914 0.079 0.000 2.970 189 V HA -0.067 4.058 4.120 0.009 0.000 0.260 189 V C 1.159 177.351 176.094 0.164 0.000 1.100 189 V CA 1.357 63.722 62.300 0.107 0.000 1.122 189 V CB -0.829 31.041 31.823 0.079 0.000 0.721 189 V HN 0.390 nan 8.190 nan 0.000 0.483 190 E N 1.142 121.416 120.200 0.122 0.000 2.479 190 E HA 0.395 4.750 4.350 0.009 0.000 0.193 190 E C 1.141 177.906 176.600 0.276 0.000 1.049 190 E CA 0.610 57.078 56.400 0.113 0.000 0.870 190 E CB 0.606 30.313 29.700 0.012 0.000 0.944 190 E HN 0.767 nan 8.360 nan 0.000 0.492 191 A N 1.492 124.453 122.820 0.234 0.000 2.366 191 A HA 0.144 4.469 4.320 0.009 0.000 0.249 191 A C 0.286 178.005 177.584 0.225 0.000 1.084 191 A CA -0.048 52.109 52.037 0.200 0.000 0.794 191 A CB 0.231 19.296 19.000 0.108 0.000 1.034 191 A HN 0.228 nan 8.150 nan 0.000 0.491 192 D N -1.597 118.878 120.400 0.126 0.000 2.907 192 D HA -0.150 4.495 4.640 0.009 0.000 0.226 192 D C -0.849 175.376 176.300 -0.126 0.000 1.141 192 D CA 1.287 55.282 54.000 -0.007 0.000 0.779 192 D CB -1.717 39.036 40.800 -0.079 0.000 1.095 192 D HN 0.404 nan 8.370 nan 0.000 0.430 193 F N 0.360 120.278 119.950 -0.054 0.000 2.443 193 F HA 0.511 5.043 4.527 0.007 0.000 0.335 193 F C 0.621 176.295 175.800 -0.210 0.000 1.104 193 F CA -0.837 57.042 58.000 -0.201 0.000 1.013 193 F CB 1.725 40.594 39.000 -0.219 0.000 1.136 193 F HN -0.126 nan 8.300 nan 0.000 0.470 194 L N 5.256 126.371 121.223 -0.179 0.000 2.376 194 L HA 0.453 4.799 4.340 0.009 0.000 0.275 194 L C -1.890 174.847 176.870 -0.221 0.000 0.987 194 L CA -0.674 54.124 54.840 -0.069 0.000 0.828 194 L CB 1.184 43.279 42.059 0.059 0.000 1.249 194 L HN 0.553 nan 8.230 nan 0.000 0.409 195 Y N 3.723 124.053 120.300 0.050 0.000 2.402 195 Y HA 0.569 5.124 4.550 0.008 0.000 0.332 195 Y C 0.680 176.479 175.900 -0.169 0.000 0.960 195 Y CA -0.755 57.262 58.100 -0.139 0.000 1.228 195 Y CB 1.557 39.862 38.460 -0.258 0.000 1.120 195 Y HN 0.661 nan 8.280 nan 0.000 0.491 196 A N 4.470 127.285 122.820 -0.009 0.000 2.621 196 A HA 0.476 4.801 4.320 0.009 0.000 0.329 196 A C -1.163 176.384 177.584 -0.062 0.000 1.458 196 A CA -0.491 51.594 52.037 0.079 0.000 1.052 196 A CB -0.737 18.420 19.000 0.262 0.000 1.142 196 A HN 0.679 nan 8.150 nan 0.000 0.523 197 Y N 1.344 121.607 120.300 -0.062 0.000 2.309 197 Y HA 0.184 4.739 4.550 0.008 0.000 0.327 197 Y C 1.897 177.382 175.900 -0.692 0.000 1.172 197 Y CA 0.617 58.575 58.100 -0.237 0.000 1.280 197 Y CB 1.291 39.674 38.460 -0.129 0.000 1.234 197 Y HN 0.777 nan 8.280 nan 0.000 0.512 198 S N -0.194 115.074 115.700 -0.720 0.000 2.453 198 S HA -0.020 4.455 4.470 0.009 0.000 0.231 198 S C 0.727 175.079 174.600 -0.413 0.000 1.005 198 S CA 0.988 58.511 58.200 -1.129 0.000 0.949 198 S CB -0.048 62.858 63.200 -0.490 0.000 0.774 198 S HN 0.683 nan 8.310 nan 0.000 0.510 199 T N 0.131 114.571 114.554 -0.191 0.000 2.841 199 T HA 0.672 5.027 4.350 0.009 0.000 0.296 199 T C -0.957 173.698 174.700 -0.075 0.000 1.166 199 T CA -0.246 61.805 62.100 -0.082 0.000 1.007 199 T CB 1.494 70.354 68.868 -0.013 0.000 1.253 199 T HN 0.478 nan 8.240 nan 0.000 0.511 200 A N 2.612 125.387 122.820 -0.075 0.000 2.386 200 A HA 0.652 4.978 4.320 0.009 0.000 0.248 200 A C -2.444 175.164 177.584 0.040 0.000 1.082 200 A CA -1.133 50.871 52.037 -0.056 0.000 0.789 200 A CB -0.583 18.338 19.000 -0.131 0.000 1.025 200 A HN 0.620 nan 8.150 nan 0.000 0.490 201 P HA 0.220 nan 4.420 nan 0.000 0.262 201 P C 0.995 178.312 177.300 0.028 0.000 1.182 201 P CA 1.944 65.001 63.100 -0.072 0.000 0.761 201 P CB 0.496 32.133 31.700 -0.106 0.000 0.795 202 G N 0.920 109.670 108.800 -0.083 0.000 2.179 202 G HA2 -0.269 3.696 3.960 0.009 0.000 0.260 202 G HA3 -0.269 3.696 3.960 0.009 0.000 0.260 202 G C -0.237 174.486 174.900 -0.295 0.000 0.977 202 G CA -0.204 44.781 45.100 -0.192 0.000 0.641 202 G HN 0.451 nan 8.290 nan 0.000 0.533 203 Y N -0.590 119.623 120.300 -0.145 0.000 2.496 203 Y HA 0.661 5.217 4.550 0.009 0.000 0.331 203 Y C 1.004 176.808 175.900 -0.160 0.000 1.140 203 Y CA -1.259 56.770 58.100 -0.118 0.000 1.166 203 Y CB 0.720 39.173 38.460 -0.012 0.000 1.249 203 Y HN 0.161 nan 8.280 nan 0.000 0.479 204 Y N 0.524 120.857 120.300 0.054 0.000 2.652 204 Y HA 0.090 4.645 4.550 0.009 0.000 0.344 204 Y C 0.814 176.623 175.900 -0.153 0.000 1.254 204 Y CA 0.689 58.711 58.100 -0.130 0.000 1.480 204 Y CB 0.570 38.853 38.460 -0.296 0.000 1.345 204 Y HN 0.415 nan 8.280 nan 0.000 0.617 205 S N 2.062 117.712 115.700 -0.084 0.000 2.503 205 S HA 0.492 4.967 4.470 0.009 0.000 0.301 205 S C -1.496 172.869 174.600 -0.391 0.000 1.087 205 S CA -0.742 57.369 58.200 -0.148 0.000 1.042 205 S CB 0.460 63.611 63.200 -0.082 0.000 1.043 205 S HN 0.521 nan 8.310 nan 0.000 0.489 206 W N 2.906 123.896 121.300 -0.517 0.000 2.551 206 W HA 0.647 5.312 4.660 0.009 0.000 0.330 206 W C 0.400 176.469 176.519 -0.750 0.000 1.063 206 W CA -0.710 56.121 57.345 -0.856 0.000 1.222 206 W CB 1.098 29.421 29.460 -1.895 0.000 1.349 206 W HN 0.561 nan 8.180 nan 0.000 0.536 207 R N 3.226 123.599 120.500 -0.212 0.000 2.575 207 R HA 0.273 4.618 4.340 0.009 0.000 0.293 207 R C -1.052 175.311 176.300 0.105 0.000 0.983 207 R CA -0.625 55.444 56.100 -0.051 0.000 0.887 207 R CB 1.214 31.494 30.300 -0.035 0.000 1.184 207 R HN 0.579 nan 8.270 nan 0.000 0.445 208 N N 2.231 121.064 118.700 0.222 0.000 2.426 208 N HA 0.057 4.803 4.740 0.009 0.000 0.275 208 N C 0.024 175.631 175.510 0.162 0.000 1.019 208 N CA -0.105 53.100 53.050 0.258 0.000 0.941 208 N CB 1.798 40.508 38.487 0.372 0.000 1.123 208 N HN 0.615 nan 8.380 nan 0.000 0.486 209 S N 3.164 118.939 115.700 0.125 0.000 2.407 209 S HA -0.195 4.280 4.470 0.009 0.000 0.235 209 S C 1.554 176.203 174.600 0.082 0.000 1.036 209 S CA 1.427 59.678 58.200 0.086 0.000 1.013 209 S CB 0.050 63.295 63.200 0.075 0.000 0.820 209 S HN 0.742 nan 8.310 nan 0.000 0.476 210 K N 0.233 120.690 120.400 0.095 0.000 2.287 210 K HA 0.047 4.372 4.320 0.009 0.000 0.199 210 K C 0.513 177.166 176.600 0.088 0.000 1.061 210 K CA 0.895 57.229 56.287 0.078 0.000 0.976 210 K CB 0.239 32.778 32.500 0.065 0.000 0.898 210 K HN 0.095 nan 8.250 nan 0.000 0.492 211 D N 0.493 120.967 120.400 0.124 0.000 2.360 211 D HA 0.160 4.805 4.640 0.009 0.000 0.210 211 D C 0.746 177.137 176.300 0.151 0.000 1.047 211 D CA 0.884 54.965 54.000 0.135 0.000 0.854 211 D CB 0.948 41.850 40.800 0.169 0.000 0.936 211 D HN 0.460 nan 8.370 nan 0.000 0.514 212 G N 1.177 110.068 108.800 0.151 0.000 2.685 212 G HA2 -0.159 3.806 3.960 0.009 0.000 0.387 212 G HA3 -0.159 3.806 3.960 0.009 0.000 0.387 212 G C -0.035 174.978 174.900 0.189 0.000 1.324 212 G CA -0.320 44.862 45.100 0.138 0.000 0.878 212 G HN 0.371 nan 8.290 nan 0.000 0.527 213 S N -0.318 115.470 115.700 0.146 0.000 2.572 213 S HA 0.331 4.806 4.470 0.009 0.000 0.279 213 S C 1.291 176.026 174.600 0.225 0.000 1.341 213 S CA 0.745 59.034 58.200 0.148 0.000 1.043 213 S CB 0.682 63.948 63.200 0.110 0.000 0.887 213 S HN 0.907 nan 8.310 nan 0.000 0.516 214 W N 1.733 122.964 121.300 -0.116 0.000 2.317 214 W HA -0.111 4.554 4.660 0.009 0.000 0.318 214 W C 2.072 178.391 176.519 -0.333 0.000 1.227 214 W CA 0.436 57.428 57.345 -0.588 0.000 1.269 214 W CB -1.680 27.299 29.460 -0.802 0.000 1.155 214 W HN 0.888 nan 8.180 nan 0.000 0.484 215 F N 0.883 120.848 119.950 0.025 0.000 2.075 215 F HA -0.211 4.321 4.527 0.009 0.000 0.297 215 F C 2.138 177.971 175.800 0.054 0.000 1.113 215 F CA 1.628 59.651 58.000 0.037 0.000 1.218 215 F CB -0.806 38.228 39.000 0.057 0.000 0.984 215 F HN -0.315 nan 8.300 nan 0.000 0.472 216 I N 1.300 121.864 120.570 -0.010 0.000 2.315 216 I HA -0.276 3.899 4.170 0.009 0.000 0.248 216 I C 2.449 178.514 176.117 -0.087 0.000 1.117 216 I CA 1.599 62.816 61.300 -0.138 0.000 1.404 216 I CB -1.742 36.265 38.000 0.012 0.000 1.071 216 I HN 0.431 nan 8.210 nan 0.000 0.419 217 Q N 0.213 120.026 119.800 0.021 0.000 2.119 217 Q HA -0.121 4.225 4.340 0.009 0.000 0.201 217 Q C 2.175 178.205 176.000 0.050 0.000 0.972 217 Q CA 1.850 57.692 55.803 0.064 0.000 0.847 217 Q CB -0.624 28.212 28.738 0.165 0.000 0.903 217 Q HN 0.291 nan 8.270 nan 0.000 0.433 218 S N 1.349 117.071 115.700 0.038 0.000 2.383 218 S HA -0.091 4.385 4.470 0.009 0.000 0.227 218 S C 1.808 176.384 174.600 -0.039 0.000 1.026 218 S CA 1.024 59.260 58.200 0.060 0.000 0.981 218 S CB -0.253 63.007 63.200 0.100 0.000 0.818 218 S HN 0.326 nan 8.310 nan 0.000 0.472 219 L N 1.436 122.531 121.223 -0.214 0.000 2.046 219 L HA -0.063 4.283 4.340 0.009 0.000 0.208 219 L C 2.211 179.022 176.870 -0.098 0.000 1.077 219 L CA 1.666 56.367 54.840 -0.232 0.000 0.747 219 L CB -0.898 40.850 42.059 -0.519 0.000 0.896 219 L HN 0.308 nan 8.230 nan 0.000 0.432 220 C N -0.394 118.849 119.300 -0.095 0.000 2.446 220 C HA -0.052 4.413 4.460 0.009 0.000 0.277 220 C C 3.005 177.975 174.990 -0.032 0.000 1.275 220 C CA 0.602 59.584 59.018 -0.060 0.000 1.727 220 C CB -1.598 26.113 27.740 -0.049 0.000 2.010 220 C HN 0.723 nan 8.230 nan 0.000 0.486 221 A N 0.044 122.858 122.820 -0.010 0.000 1.930 221 A HA -0.131 4.194 4.320 0.009 0.000 0.217 221 A C 2.170 179.757 177.584 0.004 0.000 1.175 221 A CA 1.601 53.636 52.037 -0.003 0.000 0.627 221 A CB -0.403 18.610 19.000 0.022 0.000 0.815 221 A HN 0.479 nan 8.150 nan 0.000 0.443 222 M N -0.622 119.012 119.600 0.058 0.000 2.156 222 M HA 0.034 4.520 4.480 0.009 0.000 0.264 222 M C 2.171 178.561 176.300 0.150 0.000 1.067 222 M CA 1.062 56.457 55.300 0.159 0.000 1.131 222 M CB -1.377 31.343 32.600 0.199 0.000 1.368 222 M HN 0.378 nan 8.290 nan 0.000 0.416 223 L N 0.054 121.325 121.223 0.080 0.000 2.012 223 L HA -0.260 4.085 4.340 0.009 0.000 0.210 223 L C 2.664 179.532 176.870 -0.003 0.000 1.073 223 L CA 1.483 56.347 54.840 0.041 0.000 0.748 223 L CB -0.623 41.395 42.059 -0.069 0.000 0.891 223 L HN 0.322 nan 8.230 nan 0.000 0.431 224 K N -0.150 120.225 120.400 -0.041 0.000 2.057 224 K HA -0.269 4.056 4.320 0.009 0.000 0.207 224 K C 2.176 178.711 176.600 -0.109 0.000 1.049 224 K CA 1.744 57.989 56.287 -0.070 0.000 0.931 224 K CB -0.030 32.428 32.500 -0.071 0.000 0.714 224 K HN 0.289 nan 8.250 nan 0.000 0.440 225 Q N -1.232 118.462 119.800 -0.177 0.000 2.245 225 Q HA -0.125 4.221 4.340 0.009 0.000 0.201 225 Q C 0.579 176.307 176.000 -0.454 0.000 0.955 225 Q CA 1.196 56.757 55.803 -0.402 0.000 0.870 225 Q CB 0.271 28.598 28.738 -0.686 0.000 0.945 225 Q HN 0.387 nan 8.270 nan 0.000 0.461 226 Y N -2.157 118.154 120.300 0.018 0.000 2.448 226 Y HA 0.428 4.984 4.550 0.010 0.000 0.257 226 Y C 1.650 177.614 175.900 0.105 0.000 1.089 226 Y CA -0.010 58.112 58.100 0.038 0.000 1.245 226 Y CB 0.185 38.654 38.460 0.016 0.000 1.282 226 Y HN 0.155 nan 8.280 nan 0.000 0.529 227 A N 0.557 123.520 122.820 0.238 0.000 2.131 227 A HA -0.188 4.137 4.320 0.009 0.000 0.220 227 A C 1.447 179.232 177.584 0.335 0.000 1.158 227 A CA 1.967 54.183 52.037 0.298 0.000 0.665 227 A CB -0.645 18.434 19.000 0.131 0.000 0.795 227 A HN 0.464 nan 8.150 nan 0.000 0.460 228 D N -0.992 119.500 120.400 0.152 0.000 2.336 228 D HA 0.026 4.671 4.640 0.009 0.000 0.229 228 D C 0.823 176.974 176.300 -0.247 0.000 1.061 228 D CA 0.913 54.886 54.000 -0.045 0.000 0.875 228 D CB -0.056 40.680 40.800 -0.107 0.000 0.904 228 D HN 0.679 nan 8.370 nan 0.000 0.525 229 K N -1.490 118.986 120.400 0.126 0.000 2.532 229 K HA 0.174 4.500 4.320 0.009 0.000 0.169 229 K C 0.035 176.907 176.600 0.453 0.000 1.870 229 K CA -0.352 56.025 56.287 0.150 0.000 1.217 229 K CB 0.137 32.672 32.500 0.059 0.000 1.863 229 K HN -0.002 nan 8.250 nan 0.000 0.566 230 L N 2.657 124.129 121.223 0.416 0.000 2.334 230 L HA 0.364 4.710 4.340 0.009 0.000 0.277 230 L C 0.320 177.413 176.870 0.372 0.000 1.075 230 L CA -0.870 54.167 54.840 0.328 0.000 0.804 230 L CB 1.467 43.534 42.059 0.014 0.000 1.174 230 L HN 0.260 nan 8.230 nan 0.000 0.438 231 E N 1.088 121.426 120.200 0.230 0.000 2.404 231 E HA -0.101 4.254 4.350 0.009 0.000 0.261 231 E C 0.456 177.084 176.600 0.047 0.000 1.074 231 E CA -0.018 56.237 56.400 -0.242 0.000 0.917 231 E CB 0.743 30.183 29.700 -0.433 0.000 0.965 231 E HN 0.409 nan 8.360 nan 0.000 0.433 232 F N 3.634 123.465 119.950 -0.198 0.000 2.126 232 F HA -0.237 4.295 4.527 0.008 0.000 0.299 232 F C 1.994 177.818 175.800 0.039 0.000 1.096 232 F CA 1.360 59.356 58.000 -0.006 0.000 1.255 232 F CB -0.185 38.772 39.000 -0.072 0.000 0.997 232 F HN 0.458 nan 8.300 nan 0.000 0.479 233 M N -0.744 118.826 119.600 -0.048 0.000 2.149 233 M HA -0.260 4.225 4.480 0.009 0.000 0.261 233 M C 2.360 178.660 176.300 -0.001 0.000 1.064 233 M CA 1.787 57.022 55.300 -0.109 0.000 1.102 233 M CB -1.950 30.614 32.600 -0.060 0.000 1.369 233 M HN 0.388 nan 8.290 nan 0.000 0.408 234 H N -0.202 118.835 119.070 -0.055 0.000 2.357 234 H HA -0.066 4.495 4.556 0.010 0.000 0.301 234 H C 2.129 177.434 175.328 -0.039 0.000 1.082 234 H CA 1.229 57.252 56.048 -0.041 0.000 1.342 234 H CB 0.241 29.989 29.762 -0.023 0.000 1.389 234 H HN 0.266 nan 8.280 nan 0.000 0.511 235 I N 0.755 121.370 120.570 0.075 0.000 2.208 235 I HA -0.311 3.865 4.170 0.009 0.000 0.245 235 I C 2.275 178.417 176.117 0.042 0.000 1.097 235 I CA 1.017 62.357 61.300 0.067 0.000 1.363 235 I CB -0.144 38.026 38.000 0.282 0.000 1.051 235 I HN 0.326 nan 8.210 nan 0.000 0.413 236 L N -0.189 120.992 121.223 -0.071 0.000 2.275 236 L HA -0.158 4.188 4.340 0.009 0.000 0.215 236 L C 2.445 179.327 176.870 0.021 0.000 1.119 236 L CA 1.125 55.914 54.840 -0.085 0.000 0.790 236 L CB -0.667 41.231 42.059 -0.268 0.000 0.919 236 L HN 0.265 nan 8.230 nan 0.000 0.443 237 T N -1.025 113.553 114.554 0.040 0.000 2.896 237 T HA -0.056 4.299 4.350 0.009 0.000 0.263 237 T C 1.978 176.730 174.700 0.087 0.000 1.050 237 T CA 0.634 62.777 62.100 0.072 0.000 1.140 237 T CB -0.011 68.910 68.868 0.088 0.000 0.877 237 T HN 0.243 nan 8.240 nan 0.000 0.457 238 R N 0.934 121.479 120.500 0.074 0.000 2.152 238 R HA 0.017 4.362 4.340 0.009 0.000 0.232 238 R C 2.326 178.686 176.300 0.101 0.000 1.117 238 R CA 0.720 56.856 56.100 0.061 0.000 0.981 238 R CB -1.036 29.258 30.300 -0.009 0.000 0.870 238 R HN 0.327 nan 8.270 nan 0.000 0.451 239 V N 1.947 121.926 119.914 0.108 0.000 2.379 239 V HA -0.190 3.935 4.120 0.009 0.000 0.245 239 V C 1.790 177.987 176.094 0.171 0.000 1.044 239 V CA 1.549 63.930 62.300 0.135 0.000 1.036 239 V CB -0.544 31.349 31.823 0.118 0.000 0.664 239 V HN 0.230 nan 8.190 nan 0.000 0.453 240 N N 0.470 119.262 118.700 0.153 0.000 2.094 240 N HA -0.216 4.529 4.740 0.009 0.000 0.191 240 N C 1.948 177.532 175.510 0.123 0.000 1.023 240 N CA 1.800 54.933 53.050 0.138 0.000 0.857 240 N CB -0.442 38.102 38.487 0.095 0.000 1.013 240 N HN 0.470 nan 8.380 nan 0.000 0.426 241 R N 1.078 121.642 120.500 0.106 0.000 2.075 241 R HA -0.023 4.323 4.340 0.009 0.000 0.232 241 R C 2.075 178.442 176.300 0.111 0.000 1.126 241 R CA 1.309 57.464 56.100 0.092 0.000 0.963 241 R CB -0.042 30.302 30.300 0.074 0.000 0.858 241 R HN 0.122 nan 8.270 nan 0.000 0.435 242 K N -0.043 120.441 120.400 0.139 0.000 2.002 242 K HA -0.105 4.220 4.320 0.009 0.000 0.209 242 K C 1.847 178.618 176.600 0.286 0.000 1.048 242 K CA 1.738 58.133 56.287 0.181 0.000 0.930 242 K CB -0.023 32.595 32.500 0.196 0.000 0.714 242 K HN 0.074 nan 8.250 nan 0.000 0.438 243 V N 1.064 121.140 119.914 0.269 0.000 2.407 243 V HA -0.232 3.894 4.120 0.009 0.000 0.248 243 V C 2.302 178.543 176.094 0.244 0.000 1.055 243 V CA 2.002 64.457 62.300 0.259 0.000 1.049 243 V CB -0.558 31.394 31.823 0.215 0.000 0.662 243 V HN 0.498 nan 8.190 nan 0.000 0.455 244 A N 0.229 123.151 122.820 0.170 0.000 2.016 244 A HA -0.099 4.226 4.320 0.009 0.000 0.217 244 A C 2.379 180.008 177.584 0.075 0.000 1.162 244 A CA 1.879 53.986 52.037 0.116 0.000 0.662 244 A CB -0.438 18.610 19.000 0.081 0.000 0.812 244 A HN 0.624 nan 8.150 nan 0.000 0.450 245 T N -3.760 110.838 114.554 0.072 0.000 3.038 245 T HA 0.155 4.510 4.350 0.009 0.000 0.244 245 T C 1.379 176.048 174.700 -0.052 0.000 1.016 245 T CA 0.847 62.954 62.100 0.011 0.000 1.098 245 T CB -0.068 68.806 68.868 0.011 0.000 0.954 245 T HN 0.431 nan 8.240 nan 0.000 0.469 246 E N -0.072 120.090 120.200 -0.063 0.000 2.474 246 E HA 0.288 4.643 4.350 0.009 0.000 0.194 246 E C -0.805 175.421 176.600 -0.622 0.000 1.041 246 E CA 0.011 56.215 56.400 -0.326 0.000 0.874 246 E CB 0.225 29.667 29.700 -0.430 0.000 0.914 246 E HN 0.523 nan 8.360 nan 0.000 0.498 247 F N 0.570 120.262 119.950 -0.430 0.000 2.532 247 F HA 0.424 4.956 4.527 0.009 0.000 0.321 247 F C 0.042 175.414 175.800 -0.713 0.000 1.089 247 F CA -0.934 56.566 58.000 -0.833 0.000 0.926 247 F CB 1.933 39.940 39.000 -1.655 0.000 1.168 247 F HN -0.262 nan 8.300 nan 0.000 0.459 248 E N 1.154 121.066 120.200 -0.480 0.000 2.321 248 E HA 0.396 4.751 4.350 0.009 0.000 0.278 248 E C -1.268 175.233 176.600 -0.165 0.000 0.902 248 E CA -0.733 55.509 56.400 -0.263 0.000 0.758 248 E CB 1.886 31.483 29.700 -0.171 0.000 1.213 248 E HN 0.644 nan 8.360 nan 0.000 0.426 249 S N 3.075 118.694 115.700 -0.135 0.000 2.580 249 S HA 0.381 4.856 4.470 0.009 0.000 0.274 249 S C -0.450 174.131 174.600 -0.032 0.000 1.329 249 S CA -0.631 57.476 58.200 -0.156 0.000 1.036 249 S CB 0.532 63.176 63.200 -0.926 0.000 0.919 249 S HN 0.438 nan 8.310 nan 0.000 0.515 250 F N 2.261 122.215 119.950 0.006 0.000 2.449 250 F HA 0.631 5.164 4.527 0.009 0.000 0.342 250 F C -0.096 175.775 175.800 0.118 0.000 1.127 250 F CA -0.132 57.969 58.000 0.170 0.000 0.975 250 F CB 1.563 40.599 39.000 0.060 0.000 1.146 250 F HN 0.787 nan 8.300 nan 0.000 0.444 251 S N 4.889 120.458 115.700 -0.220 0.000 2.540 251 S HA 0.413 4.889 4.470 0.009 0.000 0.275 251 S C 0.147 174.467 174.600 -0.466 0.000 1.123 251 S CA -0.563 57.477 58.200 -0.268 0.000 0.907 251 S CB 0.677 63.954 63.200 0.129 0.000 1.081 251 S HN 0.505 nan 8.310 nan 0.000 0.476 252 F N 1.565 121.414 119.950 -0.169 0.000 2.502 252 F HA 0.193 4.726 4.527 0.009 0.000 0.298 252 F C 1.352 177.106 175.800 -0.077 0.000 1.111 252 F CA 0.238 58.140 58.000 -0.164 0.000 1.445 252 F CB -0.124 38.846 39.000 -0.051 0.000 1.081 252 F HN 0.520 nan 8.300 nan 0.000 0.558 253 D N 0.280 120.776 120.400 0.160 0.000 2.347 253 D HA 0.320 4.965 4.640 0.009 0.000 0.235 253 D C 1.230 177.634 176.300 0.174 0.000 1.149 253 D CA 0.182 54.295 54.000 0.188 0.000 0.850 253 D CB 1.486 42.454 40.800 0.281 0.000 1.061 253 D HN 0.089 nan 8.370 nan 0.000 0.487 254 A N 3.363 126.246 122.820 0.105 0.000 1.948 254 A HA -0.190 4.135 4.320 0.009 0.000 0.220 254 A C 2.044 179.687 177.584 0.099 0.000 1.177 254 A CA 1.811 53.906 52.037 0.097 0.000 0.636 254 A CB -0.601 18.432 19.000 0.055 0.000 0.815 254 A HN 0.648 nan 8.150 nan 0.000 0.449 255 T N -1.276 113.306 114.554 0.046 0.000 2.881 255 T HA -0.075 4.280 4.350 0.009 0.000 0.270 255 T C 0.834 175.373 174.700 -0.268 0.000 1.068 255 T CA 1.366 63.390 62.100 -0.127 0.000 1.131 255 T CB -0.370 68.365 68.868 -0.223 0.000 0.871 255 T HN 0.504 nan 8.240 nan 0.000 0.479 256 F N -0.664 119.373 119.950 0.145 0.000 2.661 256 F HA 0.315 4.847 4.527 0.009 0.000 0.306 256 F C 0.702 176.634 175.800 0.219 0.000 1.094 256 F CA -0.814 57.334 58.000 0.247 0.000 1.254 256 F CB 0.215 39.368 39.000 0.254 0.000 1.040 256 F HN 0.103 nan 8.300 nan 0.000 0.562 257 H N 0.524 119.672 119.070 0.130 0.000 2.487 257 H HA 0.571 5.133 4.556 0.009 0.000 0.333 257 H C 0.686 176.007 175.328 -0.012 0.000 1.114 257 H CA -0.377 55.669 56.048 -0.004 0.000 1.310 257 H CB 1.298 31.012 29.762 -0.081 0.000 1.462 257 H HN 0.167 nan 8.280 nan 0.000 0.516 258 A N 2.910 125.267 122.820 -0.772 0.000 2.872 258 A HA -0.180 4.145 4.320 0.009 0.000 0.273 258 A C -0.033 177.420 177.584 -0.218 0.000 1.442 258 A CA 0.781 52.494 52.037 -0.540 0.000 0.801 258 A CB -2.115 16.586 19.000 -0.498 0.000 1.031 258 A HN 0.520 nan 8.150 nan 0.000 0.582 259 K N 0.339 120.631 120.400 -0.180 0.000 2.090 259 K HA 0.689 5.015 4.320 0.009 0.000 0.249 259 K C 0.485 177.070 176.600 -0.025 0.000 0.995 259 K CA -0.187 56.078 56.287 -0.038 0.000 0.914 259 K CB 0.726 33.309 32.500 0.138 0.000 1.057 259 K HN 0.474 nan 8.250 nan 0.000 0.462 260 K N 0.969 121.437 120.400 0.113 0.000 2.378 260 K HA 0.393 4.718 4.320 0.009 0.000 0.244 260 K C -0.744 176.027 176.600 0.285 0.000 1.039 260 K CA -0.816 55.577 56.287 0.177 0.000 0.863 260 K CB 2.102 34.657 32.500 0.092 0.000 1.326 260 K HN 0.563 nan 8.250 nan 0.000 0.460 261 Q N 0.956 120.948 119.800 0.320 0.000 2.340 261 Q HA 0.488 4.834 4.340 0.009 0.000 0.276 261 Q C -1.846 174.248 176.000 0.158 0.000 1.048 261 Q CA -0.778 55.189 55.803 0.272 0.000 0.832 261 Q CB 2.035 31.037 28.738 0.440 0.000 1.373 261 Q HN 0.536 nan 8.270 nan 0.000 0.409 262 I N 4.480 125.069 120.570 0.032 0.000 2.465 262 I HA 0.603 4.778 4.170 0.009 0.000 0.291 262 I C -2.679 173.443 176.117 0.008 0.000 1.014 262 I CA -2.336 58.980 61.300 0.027 0.000 1.093 262 I CB 1.913 39.896 38.000 -0.030 0.000 1.267 262 I HN 0.561 nan 8.210 nan 0.000 0.431 263 P HA 0.289 nan 4.420 nan 0.000 0.279 263 P C -1.467 175.821 177.300 -0.021 0.000 1.282 263 P CA -0.561 62.514 63.100 -0.042 0.000 0.788 263 P CB 0.620 32.333 31.700 0.021 0.000 1.139 264 C N 1.297 120.583 119.300 -0.022 0.000 2.522 264 C HA 0.548 5.013 4.460 0.009 0.000 0.344 264 C C -0.667 174.396 174.990 0.122 0.000 1.104 264 C CA -0.612 58.431 59.018 0.041 0.000 1.317 264 C CB -1.438 26.307 27.740 0.008 0.000 1.896 264 C HN 0.378 nan 8.230 nan 0.000 0.443 265 I N 6.345 126.972 120.570 0.095 0.000 2.337 265 I HA 0.358 4.533 4.170 0.009 0.000 0.291 265 I C -0.155 176.041 176.117 0.133 0.000 1.046 265 I CA -0.053 61.306 61.300 0.098 0.000 1.324 265 I CB 1.129 39.149 38.000 0.032 0.000 1.409 265 I HN 0.345 nan 8.210 nan 0.000 0.494 266 V N 5.319 125.361 119.914 0.212 0.000 2.313 266 V HA 0.294 4.419 4.120 0.009 0.000 0.278 266 V C 0.060 176.315 176.094 0.268 0.000 1.017 266 V CA -0.343 62.104 62.300 0.245 0.000 0.823 266 V CB 1.286 33.307 31.823 0.329 0.000 1.010 266 V HN 0.770 nan 8.190 nan 0.000 0.443 267 S N 5.011 120.817 115.700 0.177 0.000 2.498 267 S HA 0.655 5.131 4.470 0.009 0.000 0.317 267 S C 0.068 174.761 174.600 0.154 0.000 1.090 267 S CA -0.627 57.663 58.200 0.150 0.000 1.089 267 S CB 1.127 64.372 63.200 0.075 0.000 0.997 267 S HN 0.615 nan 8.310 nan 0.000 0.470 268 M N 5.047 124.762 119.600 0.192 0.000 2.560 268 M HA 0.407 4.892 4.480 0.009 0.000 0.297 268 M C -0.367 176.005 176.300 0.120 0.000 1.201 268 M CA 0.167 55.569 55.300 0.170 0.000 0.973 268 M CB 0.037 32.785 32.600 0.245 0.000 1.401 268 M HN 0.476 nan 8.290 nan 0.000 0.497 269 L N -0.131 121.140 121.223 0.080 0.000 2.464 269 L HA 0.274 4.620 4.340 0.009 0.000 0.264 269 L C 1.331 178.216 176.870 0.025 0.000 1.199 269 L CA 0.006 54.868 54.840 0.036 0.000 0.818 269 L CB 0.692 42.759 42.059 0.015 0.000 1.102 269 L HN 0.398 nan 8.230 nan 0.000 0.473 270 T N -2.924 111.634 114.554 0.006 0.000 3.040 270 T HA 0.290 4.646 4.350 0.009 0.000 0.266 270 T C 0.345 175.040 174.700 -0.008 0.000 1.005 270 T CA -0.269 61.834 62.100 0.004 0.000 0.906 270 T CB 0.338 69.209 68.868 0.005 0.000 1.082 270 T HN 0.488 nan 8.240 nan 0.000 0.531 271 K N 0.828 121.216 120.400 -0.021 0.000 2.495 271 K HA 0.510 4.835 4.320 0.009 0.000 0.268 271 K C -1.123 175.447 176.600 -0.050 0.000 1.008 271 K CA -0.943 55.328 56.287 -0.026 0.000 0.882 271 K CB 2.080 34.562 32.500 -0.029 0.000 1.443 271 K HN 0.161 nan 8.250 nan 0.000 0.447 272 E N 1.208 121.376 120.200 -0.053 0.000 2.383 272 E HA 0.147 4.503 4.350 0.009 0.000 0.264 272 E C -0.767 175.687 176.600 -0.243 0.000 1.050 272 E CA -0.277 56.033 56.400 -0.151 0.000 0.896 272 E CB 0.823 30.447 29.700 -0.128 0.000 0.982 272 E HN 0.172 nan 8.360 nan 0.000 0.424 273 L N 4.161 125.149 121.223 -0.392 0.000 2.298 273 L HA 0.350 4.695 4.340 0.009 0.000 0.284 273 L C -1.581 174.866 176.870 -0.705 0.000 1.013 273 L CA -0.681 53.888 54.840 -0.453 0.000 0.824 273 L CB 0.349 42.191 42.059 -0.362 0.000 1.221 273 L HN 0.627 nan 8.230 nan 0.000 0.418 274 Y N 3.865 123.894 120.300 -0.451 0.000 2.341 274 Y HA 0.279 4.834 4.550 0.009 0.000 0.338 274 Y C 0.155 175.705 175.900 -0.583 0.000 0.965 274 Y CA -0.470 57.295 58.100 -0.559 0.000 1.108 274 Y CB 1.479 39.444 38.460 -0.825 0.000 1.180 274 Y HN 0.405 nan 8.280 nan 0.000 0.458 275 F N 3.542 123.456 119.950 -0.059 0.000 2.740 275 F HA 0.146 4.679 4.527 0.010 0.000 0.294 275 F C -0.392 175.486 175.800 0.130 0.000 1.225 275 F CA -0.671 57.333 58.000 0.006 0.000 1.426 275 F CB -0.954 38.045 39.000 -0.001 0.000 1.021 275 F HN 0.416 nan 8.300 nan 0.000 0.508 276 Y N -2.740 117.674 120.300 0.190 0.000 2.689 276 Y HA 0.693 5.249 4.550 0.010 0.000 0.333 276 Y C -0.959 174.958 175.900 0.028 0.000 1.190 276 Y CA -2.079 56.013 58.100 -0.013 0.000 1.063 276 Y CB 1.116 39.508 38.460 -0.114 0.000 1.294 276 Y HN -0.005 nan 8.280 nan 0.000 0.466 277 H N -1.738 117.353 119.070 0.035 0.000 3.046 277 H HA 0.478 5.040 4.556 0.009 0.000 0.363 277 H C -1.636 173.600 175.328 -0.153 0.000 1.203 277 H CA -1.029 54.951 56.048 -0.114 0.000 1.169 277 H CB 1.244 30.983 29.762 -0.039 0.000 1.851 277 H HN 0.944 nan 8.280 nan 0.000 0.546 278 H N 0.000 119.174 119.070 0.174 0.000 2.539 278 H HA 0.000 4.561 4.556 0.009 0.000 0.296 278 H CA 0.000 56.103 56.048 0.092 0.000 1.023 278 H CB 0.000 29.802 29.762 0.066 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496