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 3edq_1_D DATA FIRST_RESID 186 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF YHH 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 186 K HA 0.000 nan 4.320 nan 0.000 0.191 186 K C 0.000 176.609 176.600 0.015 0.000 0.988 186 K CA 0.000 56.294 56.287 0.012 0.000 0.838 186 K CB 0.000 32.507 32.500 0.012 0.000 1.064 187 I N -0.210 120.372 120.570 0.020 0.000 2.846 187 I HA 0.714 4.885 4.170 0.002 0.000 0.307 187 I C -2.304 173.834 176.117 0.036 0.000 1.053 187 I CA -2.516 58.799 61.300 0.026 0.000 1.050 187 I CB 1.486 39.501 38.000 0.025 0.000 1.239 187 I HN 0.375 nan 8.210 nan 0.000 0.439 188 P HA 0.082 nan 4.420 nan 0.000 0.268 188 P C 0.924 178.269 177.300 0.076 0.000 1.205 188 P CA -0.537 62.594 63.100 0.052 0.000 0.771 188 P CB 1.042 32.774 31.700 0.054 0.000 0.858 189 V N -0.277 119.682 119.914 0.075 0.000 2.913 189 V HA -0.103 4.019 4.120 0.002 0.000 0.260 189 V C 1.158 177.357 176.094 0.174 0.000 1.098 189 V CA 1.403 63.767 62.300 0.108 0.000 1.121 189 V CB -0.856 31.016 31.823 0.081 0.000 0.714 189 V HN 0.407 nan 8.190 nan 0.000 0.487 190 E N 1.213 121.491 120.200 0.129 0.000 2.479 190 E HA 0.385 4.736 4.350 0.002 0.000 0.193 190 E C 1.159 177.928 176.600 0.281 0.000 1.049 190 E CA 0.605 57.084 56.400 0.131 0.000 0.870 190 E CB 0.468 30.175 29.700 0.013 0.000 0.944 190 E HN 0.769 nan 8.360 nan 0.000 0.492 191 A N 1.635 124.591 122.820 0.226 0.000 2.406 191 A HA 0.102 4.424 4.320 0.002 0.000 0.243 191 A C 0.335 178.046 177.584 0.212 0.000 1.082 191 A CA 0.008 52.157 52.037 0.187 0.000 0.786 191 A CB 0.196 19.255 19.000 0.098 0.000 1.029 191 A HN 0.233 nan 8.150 nan 0.000 0.495 192 D N -1.496 118.973 120.400 0.115 0.000 2.981 192 D HA -0.151 4.490 4.640 0.002 0.000 0.223 192 D C -0.733 175.497 176.300 -0.118 0.000 1.151 192 D CA 1.342 55.333 54.000 -0.015 0.000 0.827 192 D CB -1.761 38.987 40.800 -0.087 0.000 1.101 192 D HN 0.433 nan 8.370 nan 0.000 0.426 193 F N 0.190 120.085 119.950 -0.092 0.000 2.425 193 F HA 0.541 5.069 4.527 0.002 0.000 0.331 193 F C 0.676 176.300 175.800 -0.293 0.000 1.085 193 F CA -0.981 56.866 58.000 -0.256 0.000 1.028 193 F CB 1.661 40.426 39.000 -0.392 0.000 1.177 193 F HN -0.142 nan 8.300 nan 0.000 0.487 194 L N 4.039 125.129 121.223 -0.222 0.000 2.385 194 L HA 0.493 4.834 4.340 0.002 0.000 0.273 194 L C -1.945 174.739 176.870 -0.310 0.000 0.990 194 L CA -0.849 53.909 54.840 -0.137 0.000 0.821 194 L CB 1.313 43.396 42.059 0.039 0.000 1.279 194 L HN 0.551 nan 8.230 nan 0.000 0.412 195 Y N 3.826 124.161 120.300 0.057 0.000 2.356 195 Y HA 0.648 5.199 4.550 0.002 0.000 0.334 195 Y C 0.588 176.402 175.900 -0.143 0.000 0.958 195 Y CA -0.739 57.282 58.100 -0.132 0.000 1.196 195 Y CB 1.702 40.014 38.460 -0.246 0.000 1.137 195 Y HN 0.697 nan 8.280 nan 0.000 0.485 196 A N 4.393 127.216 122.820 0.004 0.000 2.582 196 A HA 0.497 4.819 4.320 0.002 0.000 0.336 196 A C -1.265 176.311 177.584 -0.013 0.000 1.445 196 A CA -0.527 51.579 52.037 0.115 0.000 0.997 196 A CB -0.668 18.515 19.000 0.304 0.000 1.148 196 A HN 0.696 nan 8.150 nan 0.000 0.514 197 Y N 1.331 121.613 120.300 -0.030 0.000 2.319 197 Y HA 0.167 4.719 4.550 0.002 0.000 0.328 197 Y C 1.925 177.410 175.900 -0.692 0.000 1.133 197 Y CA 0.655 58.623 58.100 -0.222 0.000 1.265 197 Y CB 1.247 39.627 38.460 -0.134 0.000 1.218 197 Y HN 0.787 nan 8.280 nan 0.000 0.508 198 S N -0.090 115.155 115.700 -0.758 0.000 2.447 198 S HA -0.048 4.423 4.470 0.002 0.000 0.233 198 S C 0.718 175.028 174.600 -0.483 0.000 1.006 198 S CA 1.086 58.557 58.200 -1.213 0.000 0.957 198 S CB -0.099 62.773 63.200 -0.547 0.000 0.773 198 S HN 0.695 nan 8.310 nan 0.000 0.507 199 T N -0.037 114.379 114.554 -0.231 0.000 2.843 199 T HA 0.637 4.989 4.350 0.002 0.000 0.302 199 T C -0.986 173.654 174.700 -0.101 0.000 1.232 199 T CA -0.224 61.805 62.100 -0.118 0.000 1.009 199 T CB 1.459 70.287 68.868 -0.066 0.000 1.254 199 T HN 0.486 nan 8.240 nan 0.000 0.504 200 A N 2.905 125.663 122.820 -0.103 0.000 2.386 200 A HA 0.648 4.970 4.320 0.002 0.000 0.248 200 A C -2.427 175.160 177.584 0.005 0.000 1.082 200 A CA -1.030 50.955 52.037 -0.086 0.000 0.789 200 A CB -0.577 18.315 19.000 -0.180 0.000 1.025 200 A HN 0.617 nan 8.150 nan 0.000 0.490 201 P HA 0.270 nan 4.420 nan 0.000 0.265 201 P C 0.978 178.299 177.300 0.035 0.000 1.193 201 P CA 1.743 64.791 63.100 -0.086 0.000 0.765 201 P CB 0.629 32.254 31.700 -0.126 0.000 0.823 202 G N 0.827 109.582 108.800 -0.075 0.000 2.217 202 G HA2 -0.250 3.712 3.960 0.002 0.000 0.246 202 G HA3 -0.250 3.712 3.960 0.002 0.000 0.246 202 G C -0.256 174.471 174.900 -0.289 0.000 0.990 202 G CA -0.293 44.697 45.100 -0.183 0.000 0.627 202 G HN 0.458 nan 8.290 nan 0.000 0.522 203 Y N -0.523 119.682 120.300 -0.158 0.000 2.496 203 Y HA 0.701 5.253 4.550 0.002 0.000 0.331 203 Y C 0.843 176.628 175.900 -0.192 0.000 1.140 203 Y CA -1.312 56.706 58.100 -0.136 0.000 1.166 203 Y CB 0.711 39.154 38.460 -0.028 0.000 1.249 203 Y HN 0.131 nan 8.280 nan 0.000 0.479 204 Y N 0.345 120.656 120.300 0.018 0.000 2.511 204 Y HA 0.178 4.730 4.550 0.003 0.000 0.347 204 Y C 0.727 176.428 175.900 -0.332 0.000 1.257 204 Y CA 0.529 58.485 58.100 -0.240 0.000 1.469 204 Y CB 0.599 38.788 38.460 -0.451 0.000 1.353 204 Y HN 0.397 nan 8.280 nan 0.000 0.617 205 S N 1.136 116.655 115.700 -0.302 0.000 2.513 205 S HA 0.569 5.041 4.470 0.002 0.000 0.299 205 S C -1.587 172.599 174.600 -0.689 0.000 1.087 205 S CA -0.704 57.275 58.200 -0.368 0.000 1.012 205 S CB 0.433 63.511 63.200 -0.203 0.000 1.044 205 S HN 0.521 nan 8.310 nan 0.000 0.485 206 W N 2.626 123.582 121.300 -0.574 0.000 2.606 206 W HA 0.668 5.329 4.660 0.002 0.000 0.332 206 W C 0.304 176.286 176.519 -0.895 0.000 1.052 206 W CA -0.820 55.958 57.345 -0.945 0.000 1.223 206 W CB 1.213 29.446 29.460 -2.045 0.000 1.383 206 W HN 0.578 nan 8.180 nan 0.000 0.524 207 R N 3.066 123.402 120.500 -0.274 0.000 2.538 207 R HA 0.236 4.578 4.340 0.002 0.000 0.292 207 R C -0.887 175.478 176.300 0.109 0.000 1.008 207 R CA -0.637 55.411 56.100 -0.087 0.000 0.896 207 R CB 1.125 31.388 30.300 -0.063 0.000 1.187 207 R HN 0.575 nan 8.270 nan 0.000 0.440 208 N N 1.990 120.850 118.700 0.266 0.000 2.488 208 N HA -0.027 4.714 4.740 0.002 0.000 0.274 208 N C 0.628 176.240 175.510 0.169 0.000 1.111 208 N CA 0.193 53.421 53.050 0.296 0.000 0.974 208 N CB 1.543 40.263 38.487 0.389 0.000 1.089 208 N HN 0.787 nan 8.380 nan 0.000 0.465 209 S N 3.321 119.098 115.700 0.130 0.000 2.442 209 S HA -0.121 4.350 4.470 0.002 0.000 0.236 209 S C 1.501 176.147 174.600 0.076 0.000 1.007 209 S CA 0.830 59.079 58.200 0.081 0.000 0.965 209 S CB 0.094 63.330 63.200 0.061 0.000 0.773 209 S HN 0.737 nan 8.310 nan 0.000 0.504 210 K N 0.613 121.066 120.400 0.088 0.000 2.262 210 K HA 0.077 4.398 4.320 0.002 0.000 0.200 210 K C 0.481 177.130 176.600 0.082 0.000 1.058 210 K CA 0.916 57.246 56.287 0.071 0.000 0.974 210 K CB 0.198 32.734 32.500 0.059 0.000 0.910 210 K HN 0.195 nan 8.250 nan 0.000 0.484 211 D N 0.381 120.851 120.400 0.116 0.000 2.369 211 D HA 0.168 4.810 4.640 0.002 0.000 0.211 211 D C 0.605 176.991 176.300 0.143 0.000 1.077 211 D CA 0.778 54.852 54.000 0.124 0.000 0.842 211 D CB 1.083 41.971 40.800 0.146 0.000 0.947 211 D HN 0.475 nan 8.370 nan 0.000 0.509 212 G N 1.110 109.998 108.800 0.145 0.000 2.631 212 G HA2 -0.160 3.801 3.960 0.002 0.000 0.504 212 G HA3 -0.160 3.801 3.960 0.002 0.000 0.504 212 G C -0.045 174.962 174.900 0.178 0.000 1.306 212 G CA -0.320 44.858 45.100 0.131 0.000 0.897 212 G HN 0.323 nan 8.290 nan 0.000 0.520 213 S N -0.358 115.420 115.700 0.129 0.000 2.576 213 S HA 0.363 4.835 4.470 0.002 0.000 0.276 213 S C 1.232 175.949 174.600 0.196 0.000 1.339 213 S CA 0.701 58.974 58.200 0.120 0.000 1.039 213 S CB 0.690 63.943 63.200 0.089 0.000 0.902 213 S HN 0.892 nan 8.310 nan 0.000 0.516 214 W N 1.806 123.037 121.300 -0.116 0.000 2.338 214 W HA -0.058 4.604 4.660 0.002 0.000 0.304 214 W C 2.007 178.334 176.519 -0.321 0.000 1.212 214 W CA 0.153 57.155 57.345 -0.571 0.000 1.264 214 W CB -1.587 27.346 29.460 -0.879 0.000 1.142 214 W HN 0.899 nan 8.180 nan 0.000 0.512 215 F N 0.856 120.815 119.950 0.014 0.000 2.113 215 F HA -0.161 4.368 4.527 0.002 0.000 0.297 215 F C 2.058 177.890 175.800 0.054 0.000 1.103 215 F CA 1.374 59.393 58.000 0.032 0.000 1.248 215 F CB -0.717 38.309 39.000 0.044 0.000 0.999 215 F HN -0.330 nan 8.300 nan 0.000 0.475 216 I N 0.573 121.123 120.570 -0.033 0.000 2.252 216 I HA -0.259 3.912 4.170 0.002 0.000 0.245 216 I C 2.298 178.369 176.117 -0.076 0.000 1.102 216 I CA 1.238 62.447 61.300 -0.151 0.000 1.385 216 I CB -1.617 36.375 38.000 -0.013 0.000 1.064 216 I HN 0.324 nan 8.210 nan 0.000 0.414 217 Q N 0.338 120.156 119.800 0.031 0.000 2.061 217 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 217 Q C 2.439 178.486 176.000 0.079 0.000 0.984 217 Q CA 2.124 57.980 55.803 0.087 0.000 0.846 217 Q CB -0.168 28.692 28.738 0.203 0.000 0.902 217 Q HN 0.426 nan 8.270 nan 0.000 0.421 218 S N 0.879 116.626 115.700 0.078 0.000 2.371 218 S HA -0.110 4.362 4.470 0.002 0.000 0.224 218 S C 1.830 176.431 174.600 0.002 0.000 1.029 218 S CA 0.746 59.007 58.200 0.102 0.000 0.978 218 S CB -0.237 63.060 63.200 0.162 0.000 0.833 218 S HN 0.228 nan 8.310 nan 0.000 0.466 219 L N 1.635 122.759 121.223 -0.165 0.000 2.012 219 L HA -0.097 4.245 4.340 0.002 0.000 0.210 219 L C 2.249 179.077 176.870 -0.070 0.000 1.073 219 L CA 1.694 56.422 54.840 -0.187 0.000 0.748 219 L CB -0.998 40.782 42.059 -0.464 0.000 0.891 219 L HN 0.326 nan 8.230 nan 0.000 0.431 220 C N -0.546 118.710 119.300 -0.074 0.000 2.429 220 C HA -0.072 4.389 4.460 0.002 0.000 0.277 220 C C 3.000 177.983 174.990 -0.011 0.000 1.262 220 C CA 0.574 59.566 59.018 -0.042 0.000 1.733 220 C CB -1.610 26.108 27.740 -0.036 0.000 2.010 220 C HN 0.728 nan 8.230 nan 0.000 0.483 221 A N 0.127 122.955 122.820 0.013 0.000 1.902 221 A HA -0.170 4.151 4.320 0.002 0.000 0.217 221 A C 2.166 179.773 177.584 0.037 0.000 1.181 221 A CA 1.775 53.826 52.037 0.023 0.000 0.623 221 A CB -0.441 18.589 19.000 0.050 0.000 0.818 221 A HN 0.488 nan 8.150 nan 0.000 0.443 222 M N -0.745 118.913 119.600 0.096 0.000 2.254 222 M HA 0.060 4.541 4.480 0.002 0.000 0.265 222 M C 2.111 178.537 176.300 0.210 0.000 1.066 222 M CA 1.017 56.446 55.300 0.215 0.000 1.123 222 M CB -1.255 31.490 32.600 0.242 0.000 1.388 222 M HN 0.378 nan 8.290 nan 0.000 0.425 223 L N -0.073 121.221 121.223 0.118 0.000 2.056 223 L HA -0.210 4.131 4.340 0.002 0.000 0.207 223 L C 2.596 179.481 176.870 0.025 0.000 1.078 223 L CA 1.210 56.099 54.840 0.081 0.000 0.749 223 L CB -0.595 41.445 42.059 -0.033 0.000 0.901 223 L HN 0.304 nan 8.230 nan 0.000 0.433 224 K N 0.136 120.527 120.400 -0.017 0.000 2.097 224 K HA -0.282 4.040 4.320 0.002 0.000 0.206 224 K C 2.162 178.710 176.600 -0.087 0.000 1.049 224 K CA 1.842 58.100 56.287 -0.049 0.000 0.933 224 K CB -0.006 32.463 32.500 -0.052 0.000 0.717 224 K HN 0.277 nan 8.250 nan 0.000 0.442 225 Q N -1.296 118.410 119.800 -0.157 0.000 2.187 225 Q HA -0.114 4.227 4.340 0.002 0.000 0.199 225 Q C 0.674 176.384 176.000 -0.483 0.000 0.957 225 Q CA 1.209 56.764 55.803 -0.412 0.000 0.857 225 Q CB 0.232 28.564 28.738 -0.677 0.000 0.929 225 Q HN 0.392 nan 8.270 nan 0.000 0.453 226 Y N -2.023 118.326 120.300 0.083 0.000 2.432 226 Y HA 0.446 4.998 4.550 0.003 0.000 0.252 226 Y C 1.628 177.639 175.900 0.184 0.000 1.097 226 Y CA -0.043 58.131 58.100 0.124 0.000 1.250 226 Y CB 0.185 38.732 38.460 0.144 0.000 1.245 226 Y HN 0.177 nan 8.280 nan 0.000 0.522 227 A N 0.525 123.523 122.820 0.296 0.000 2.070 227 A HA -0.182 4.139 4.320 0.002 0.000 0.220 227 A C 1.505 179.322 177.584 0.389 0.000 1.159 227 A CA 1.984 54.240 52.037 0.365 0.000 0.656 227 A CB -0.597 18.516 19.000 0.188 0.000 0.800 227 A HN 0.456 nan 8.150 nan 0.000 0.453 228 D N -0.822 119.690 120.400 0.186 0.000 2.336 228 D HA -0.027 4.614 4.640 0.002 0.000 0.229 228 D C 0.966 177.127 176.300 -0.232 0.000 1.061 228 D CA 1.069 55.051 54.000 -0.031 0.000 0.875 228 D CB -0.033 40.714 40.800 -0.088 0.000 0.904 228 D HN 0.716 nan 8.370 nan 0.000 0.525 229 K N -0.909 119.593 120.400 0.170 0.000 2.726 229 K HA 0.158 4.479 4.320 0.002 0.000 0.189 229 K C -0.020 176.854 176.600 0.458 0.000 1.691 229 K CA -0.365 56.032 56.287 0.184 0.000 1.250 229 K CB 0.273 32.845 32.500 0.120 0.000 1.705 229 K HN 0.018 nan 8.250 nan 0.000 0.606 230 L N 2.630 124.137 121.223 0.473 0.000 2.360 230 L HA 0.370 4.712 4.340 0.002 0.000 0.271 230 L C 0.243 177.347 176.870 0.390 0.000 1.057 230 L CA -1.004 54.083 54.840 0.411 0.000 0.803 230 L CB 1.522 43.741 42.059 0.266 0.000 1.207 230 L HN 0.239 nan 8.230 nan 0.000 0.445 231 E N 0.826 121.136 120.200 0.183 0.000 2.404 231 E HA -0.088 4.264 4.350 0.002 0.000 0.261 231 E C 0.365 176.894 176.600 -0.120 0.000 1.074 231 E CA 0.000 56.167 56.400 -0.389 0.000 0.917 231 E CB 0.824 30.149 29.700 -0.624 0.000 0.965 231 E HN 0.421 nan 8.360 nan 0.000 0.433 232 F N 3.816 123.548 119.950 -0.364 0.000 2.186 232 F HA -0.183 4.346 4.527 0.002 0.000 0.299 232 F C 1.939 177.712 175.800 -0.045 0.000 1.090 232 F CA 1.233 59.166 58.000 -0.112 0.000 1.307 232 F CB -0.041 38.850 39.000 -0.181 0.000 1.019 232 F HN 0.443 nan 8.300 nan 0.000 0.489 233 M N -0.752 118.732 119.600 -0.194 0.000 2.213 233 M HA -0.222 4.259 4.480 0.002 0.000 0.263 233 M C 2.176 178.469 176.300 -0.012 0.000 1.062 233 M CA 1.622 56.808 55.300 -0.191 0.000 1.105 233 M CB -1.775 30.746 32.600 -0.132 0.000 1.385 233 M HN 0.355 nan 8.290 nan 0.000 0.417 234 H N -0.489 118.533 119.070 -0.080 0.000 2.428 234 H HA 0.048 4.605 4.556 0.002 0.000 0.296 234 H C 2.210 177.501 175.328 -0.062 0.000 1.062 234 H CA 0.689 56.702 56.048 -0.058 0.000 1.350 234 H CB 0.274 30.017 29.762 -0.031 0.000 1.403 234 H HN 0.294 nan 8.280 nan 0.000 0.533 235 I N 0.827 121.466 120.570 0.116 0.000 2.179 235 I HA -0.277 3.894 4.170 0.002 0.000 0.242 235 I C 2.101 178.241 176.117 0.038 0.000 1.088 235 I CA 1.132 62.505 61.300 0.120 0.000 1.357 235 I CB -0.224 37.963 38.000 0.312 0.000 1.051 235 I HN 0.238 nan 8.210 nan 0.000 0.409 236 L N 0.118 121.279 121.223 -0.105 0.000 2.131 236 L HA -0.180 4.162 4.340 0.002 0.000 0.210 236 L C 2.607 179.475 176.870 -0.003 0.000 1.092 236 L CA 1.357 56.129 54.840 -0.114 0.000 0.759 236 L CB -0.848 41.029 42.059 -0.302 0.000 0.903 236 L HN 0.276 nan 8.230 nan 0.000 0.435 237 T N -0.751 113.804 114.554 0.001 0.000 2.788 237 T HA -0.161 4.190 4.350 0.002 0.000 0.268 237 T C 2.014 176.726 174.700 0.021 0.000 1.044 237 T CA 1.116 63.225 62.100 0.015 0.000 1.139 237 T CB -0.128 68.741 68.868 0.002 0.000 0.867 237 T HN 0.299 nan 8.240 nan 0.000 0.454 238 R N 0.361 120.867 120.500 0.010 0.000 2.115 238 R HA -0.005 4.336 4.340 0.002 0.000 0.230 238 R C 2.449 178.803 176.300 0.091 0.000 1.111 238 R CA 0.751 56.868 56.100 0.029 0.000 0.976 238 R CB -0.544 29.748 30.300 -0.013 0.000 0.870 238 R HN 0.241 nan 8.270 nan 0.000 0.445 239 V N 1.647 121.623 119.914 0.104 0.000 2.295 239 V HA -0.254 3.868 4.120 0.002 0.000 0.246 239 V C 1.681 177.882 176.094 0.178 0.000 1.049 239 V CA 1.761 64.147 62.300 0.143 0.000 1.024 239 V CB -0.547 31.353 31.823 0.128 0.000 0.648 239 V HN 0.315 nan 8.190 nan 0.000 0.447 240 N N 0.282 119.072 118.700 0.150 0.000 2.061 240 N HA -0.220 4.521 4.740 0.002 0.000 0.193 240 N C 1.962 177.544 175.510 0.120 0.000 1.030 240 N CA 1.859 54.990 53.050 0.135 0.000 0.856 240 N CB -0.456 38.083 38.487 0.086 0.000 1.023 240 N HN 0.433 nan 8.380 nan 0.000 0.424 241 R N 1.044 121.599 120.500 0.092 0.000 2.081 241 R HA -0.059 4.282 4.340 0.002 0.000 0.235 241 R C 2.102 178.467 176.300 0.108 0.000 1.131 241 R CA 1.471 57.618 56.100 0.078 0.000 0.960 241 R CB -0.062 30.267 30.300 0.048 0.000 0.856 241 R HN 0.167 nan 8.270 nan 0.000 0.436 242 K N -0.173 120.310 120.400 0.140 0.000 2.026 242 K HA -0.100 4.221 4.320 0.002 0.000 0.208 242 K C 1.840 178.617 176.600 0.296 0.000 1.048 242 K CA 1.603 57.998 56.287 0.182 0.000 0.929 242 K CB 0.019 32.639 32.500 0.201 0.000 0.713 242 K HN 0.066 nan 8.250 nan 0.000 0.439 243 V N 1.324 121.423 119.914 0.308 0.000 2.343 243 V HA -0.253 3.869 4.120 0.002 0.000 0.247 243 V C 2.423 178.697 176.094 0.300 0.000 1.051 243 V CA 2.036 64.539 62.300 0.338 0.000 1.036 243 V CB -0.702 31.280 31.823 0.265 0.000 0.654 243 V HN 0.510 nan 8.190 nan 0.000 0.451 244 A N 0.408 123.347 122.820 0.198 0.000 1.969 244 A HA -0.178 4.143 4.320 0.002 0.000 0.218 244 A C 2.395 180.034 177.584 0.091 0.000 1.169 244 A CA 2.405 54.523 52.037 0.134 0.000 0.635 244 A CB -0.604 18.450 19.000 0.089 0.000 0.810 244 A HN 0.646 nan 8.150 nan 0.000 0.445 245 T N -3.908 110.693 114.554 0.078 0.000 3.000 245 T HA 0.183 4.534 4.350 0.002 0.000 0.248 245 T C 1.285 175.956 174.700 -0.049 0.000 1.034 245 T CA 0.787 62.896 62.100 0.014 0.000 1.060 245 T CB 0.029 68.901 68.868 0.007 0.000 0.983 245 T HN 0.495 nan 8.240 nan 0.000 0.482 246 E N -0.103 120.057 120.200 -0.067 0.000 2.472 246 E HA 0.300 4.651 4.350 0.002 0.000 0.196 246 E C -0.878 175.378 176.600 -0.574 0.000 1.033 246 E CA -0.076 56.140 56.400 -0.306 0.000 0.886 246 E CB 0.307 29.775 29.700 -0.387 0.000 0.944 246 E HN 0.490 nan 8.360 nan 0.000 0.492 247 F N 0.773 120.498 119.950 -0.375 0.000 2.520 247 F HA 0.415 4.943 4.527 0.002 0.000 0.322 247 F C -0.028 175.363 175.800 -0.681 0.000 1.103 247 F CA -0.869 56.670 58.000 -0.769 0.000 0.926 247 F CB 2.021 40.178 39.000 -1.405 0.000 1.154 247 F HN -0.262 nan 8.300 nan 0.000 0.453 248 E N 1.313 121.221 120.200 -0.487 0.000 2.335 248 E HA 0.348 4.700 4.350 0.002 0.000 0.280 248 E C -1.293 175.230 176.600 -0.128 0.000 0.918 248 E CA -0.671 55.585 56.400 -0.240 0.000 0.765 248 E CB 1.864 31.471 29.700 -0.155 0.000 1.218 248 E HN 0.650 nan 8.360 nan 0.000 0.425 249 S N 3.100 118.775 115.700 -0.042 0.000 2.572 249 S HA 0.323 4.795 4.470 0.002 0.000 0.279 249 S C -0.351 174.242 174.600 -0.011 0.000 1.341 249 S CA -0.542 57.627 58.200 -0.052 0.000 1.043 249 S CB 0.447 63.220 63.200 -0.712 0.000 0.887 249 S HN 0.427 nan 8.310 nan 0.000 0.516 250 F N 2.109 122.074 119.950 0.024 0.000 2.477 250 F HA 0.631 5.159 4.527 0.002 0.000 0.335 250 F C -0.144 175.742 175.800 0.143 0.000 1.130 250 F CA -0.161 57.944 58.000 0.176 0.000 0.948 250 F CB 1.656 40.722 39.000 0.110 0.000 1.154 250 F HN 0.801 nan 8.300 nan 0.000 0.439 251 S N 4.931 120.496 115.700 -0.226 0.000 2.536 251 S HA 0.421 4.893 4.470 0.002 0.000 0.271 251 S C 0.101 174.508 174.600 -0.323 0.000 1.134 251 S CA -0.566 57.504 58.200 -0.217 0.000 0.897 251 S CB 0.689 63.941 63.200 0.087 0.000 1.094 251 S HN 0.494 nan 8.310 nan 0.000 0.473 252 F N 1.524 121.377 119.950 -0.160 0.000 2.502 252 F HA 0.212 4.740 4.527 0.003 0.000 0.298 252 F C 1.313 177.058 175.800 -0.091 0.000 1.111 252 F CA 0.198 58.105 58.000 -0.156 0.000 1.445 252 F CB -0.249 38.729 39.000 -0.037 0.000 1.081 252 F HN 0.518 nan 8.300 nan 0.000 0.558 253 D N 0.094 120.594 120.400 0.167 0.000 2.313 253 D HA 0.354 4.995 4.640 0.002 0.000 0.239 253 D C 1.175 177.544 176.300 0.116 0.000 1.142 253 D CA 0.127 54.224 54.000 0.162 0.000 0.847 253 D CB 1.535 42.506 40.800 0.286 0.000 1.082 253 D HN 0.076 nan 8.370 nan 0.000 0.480 254 A N 3.240 126.086 122.820 0.044 0.000 2.024 254 A HA -0.159 4.162 4.320 0.002 0.000 0.220 254 A C 2.025 179.624 177.584 0.025 0.000 1.164 254 A CA 1.662 53.720 52.037 0.035 0.000 0.643 254 A CB -0.486 18.515 19.000 0.002 0.000 0.806 254 A HN 0.650 nan 8.150 nan 0.000 0.451 255 T N -1.039 113.473 114.554 -0.071 0.000 2.759 255 T HA -0.098 4.253 4.350 0.002 0.000 0.269 255 T C 0.956 175.450 174.700 -0.342 0.000 1.042 255 T CA 1.494 63.423 62.100 -0.285 0.000 1.140 255 T CB -0.367 68.177 68.868 -0.541 0.000 0.864 255 T HN 0.532 nan 8.240 nan 0.000 0.455 256 F N -0.573 119.443 119.950 0.111 0.000 2.654 256 F HA 0.313 4.842 4.527 0.002 0.000 0.303 256 F C 0.705 176.531 175.800 0.042 0.000 1.099 256 F CA -0.863 57.233 58.000 0.160 0.000 1.270 256 F CB 0.224 39.366 39.000 0.237 0.000 1.024 256 F HN 0.118 nan 8.300 nan 0.000 0.548 257 H N 0.552 119.649 119.070 0.045 0.000 2.487 257 H HA 0.572 5.129 4.556 0.003 0.000 0.333 257 H C 0.637 175.934 175.328 -0.051 0.000 1.114 257 H CA -0.357 55.655 56.048 -0.061 0.000 1.310 257 H CB 1.341 31.043 29.762 -0.098 0.000 1.462 257 H HN 0.176 nan 8.280 nan 0.000 0.516 258 A N 3.056 125.380 122.820 -0.827 0.000 2.869 258 A HA -0.177 4.145 4.320 0.002 0.000 0.280 258 A C -0.158 177.299 177.584 -0.211 0.000 1.458 258 A CA 0.818 52.552 52.037 -0.505 0.000 0.776 258 A CB -2.066 16.690 19.000 -0.407 0.000 1.028 258 A HN 0.526 nan 8.150 nan 0.000 0.547 259 K N 0.082 120.360 120.400 -0.203 0.000 2.095 259 K HA 0.706 5.028 4.320 0.002 0.000 0.252 259 K C 0.281 176.880 176.600 -0.002 0.000 0.977 259 K CA -0.418 55.831 56.287 -0.063 0.000 0.900 259 K CB 0.904 33.418 32.500 0.022 0.000 1.060 259 K HN 0.366 nan 8.250 nan 0.000 0.449 260 K N 1.134 121.620 120.400 0.144 0.000 2.306 260 K HA 0.388 4.710 4.320 0.002 0.000 0.236 260 K C -0.693 176.114 176.600 0.345 0.000 1.013 260 K CA -0.762 55.660 56.287 0.225 0.000 0.857 260 K CB 1.959 34.535 32.500 0.127 0.000 1.214 260 K HN 0.553 nan 8.250 nan 0.000 0.449 261 Q N 0.955 120.984 119.800 0.382 0.000 2.315 261 Q HA 0.511 4.852 4.340 0.002 0.000 0.273 261 Q C -1.758 174.351 176.000 0.181 0.000 1.053 261 Q CA -0.783 55.209 55.803 0.315 0.000 0.817 261 Q CB 2.040 31.076 28.738 0.497 0.000 1.326 261 Q HN 0.513 nan 8.270 nan 0.000 0.423 262 I N 4.777 125.376 120.570 0.048 0.000 2.436 262 I HA 0.539 4.711 4.170 0.002 0.000 0.289 262 I C -2.651 173.461 176.117 -0.007 0.000 1.010 262 I CA -2.329 58.988 61.300 0.028 0.000 1.098 262 I CB 1.916 39.903 38.000 -0.022 0.000 1.266 262 I HN 0.534 nan 8.210 nan 0.000 0.434 263 P HA 0.205 nan 4.420 nan 0.000 0.274 263 P C -1.406 175.877 177.300 -0.028 0.000 1.260 263 P CA -0.481 62.577 63.100 -0.069 0.000 0.793 263 P CB 0.529 32.230 31.700 0.002 0.000 1.048 264 C N 2.289 121.578 119.300 -0.019 0.000 2.442 264 C HA 0.541 5.002 4.460 0.002 0.000 0.335 264 C C -0.542 174.532 174.990 0.139 0.000 1.134 264 C CA -0.639 58.409 59.018 0.049 0.000 1.344 264 C CB -1.459 26.285 27.740 0.006 0.000 1.956 264 C HN 0.396 nan 8.230 nan 0.000 0.438 265 I N 6.226 126.861 120.570 0.108 0.000 2.352 265 I HA 0.360 4.531 4.170 0.002 0.000 0.290 265 I C -0.174 176.032 176.117 0.148 0.000 1.036 265 I CA -0.000 61.367 61.300 0.112 0.000 1.336 265 I CB 1.176 39.202 38.000 0.043 0.000 1.407 265 I HN 0.330 nan 8.210 nan 0.000 0.497 266 V N 5.532 125.581 119.914 0.224 0.000 2.326 266 V HA 0.262 4.384 4.120 0.002 0.000 0.281 266 V C -0.013 176.233 176.094 0.253 0.000 1.015 266 V CA -0.348 62.105 62.300 0.255 0.000 0.823 266 V CB 1.449 33.492 31.823 0.367 0.000 1.009 266 V HN 0.771 nan 8.190 nan 0.000 0.436 267 S N 5.184 120.981 115.700 0.162 0.000 2.456 267 S HA 0.622 5.093 4.470 0.002 0.000 0.316 267 S C 0.108 174.786 174.600 0.130 0.000 1.089 267 S CA -0.607 57.667 58.200 0.124 0.000 1.101 267 S CB 1.025 64.261 63.200 0.059 0.000 0.995 267 S HN 0.626 nan 8.310 nan 0.000 0.468 268 M N 5.198 124.891 119.600 0.156 0.000 2.560 268 M HA 0.402 4.883 4.480 0.002 0.000 0.297 268 M C -0.399 175.961 176.300 0.099 0.000 1.201 268 M CA 0.163 55.550 55.300 0.146 0.000 0.973 268 M CB 0.100 32.828 32.600 0.213 0.000 1.401 268 M HN 0.491 nan 8.290 nan 0.000 0.497 269 L N -0.225 121.032 121.223 0.058 0.000 2.436 269 L HA 0.265 4.606 4.340 0.002 0.000 0.265 269 L C 1.363 178.239 176.870 0.010 0.000 1.168 269 L CA -0.025 54.825 54.840 0.017 0.000 0.815 269 L CB 0.735 42.788 42.059 -0.011 0.000 1.109 269 L HN 0.385 nan 8.230 nan 0.000 0.462 270 T N -2.760 111.790 114.554 -0.006 0.000 3.003 270 T HA 0.270 4.621 4.350 0.002 0.000 0.261 270 T C 0.403 175.092 174.700 -0.019 0.000 1.003 270 T CA -0.222 61.876 62.100 -0.004 0.000 0.917 270 T CB 0.330 69.200 68.868 0.003 0.000 1.084 270 T HN 0.482 nan 8.240 nan 0.000 0.522 271 K N 0.820 121.197 120.400 -0.040 0.000 2.480 271 K HA 0.501 4.823 4.320 0.002 0.000 0.258 271 K C -1.108 175.436 176.600 -0.094 0.000 0.990 271 K CA -0.892 55.365 56.287 -0.051 0.000 0.857 271 K CB 2.181 34.653 32.500 -0.047 0.000 1.384 271 K HN 0.118 nan 8.250 nan 0.000 0.446 272 E N 1.316 121.452 120.200 -0.107 0.000 2.392 272 E HA 0.091 4.442 4.350 0.002 0.000 0.264 272 E C -0.837 175.561 176.600 -0.336 0.000 1.024 272 E CA -0.021 56.237 56.400 -0.236 0.000 0.903 272 E CB 0.693 30.293 29.700 -0.166 0.000 0.963 272 E HN 0.177 nan 8.360 nan 0.000 0.432 273 L N 4.727 125.627 121.223 -0.539 0.000 2.319 273 L HA 0.373 4.715 4.340 0.002 0.000 0.281 273 L C -1.578 174.735 176.870 -0.928 0.000 1.005 273 L CA -0.691 53.800 54.840 -0.582 0.000 0.828 273 L CB 0.402 42.199 42.059 -0.436 0.000 1.227 273 L HN 0.611 nan 8.230 nan 0.000 0.415 274 Y N 3.702 123.660 120.300 -0.570 0.000 2.393 274 Y HA 0.318 4.869 4.550 0.002 0.000 0.341 274 Y C 0.090 175.527 175.900 -0.773 0.000 0.988 274 Y CA -0.537 57.136 58.100 -0.712 0.000 1.078 274 Y CB 1.558 39.450 38.460 -0.948 0.000 1.203 274 Y HN 0.404 nan 8.280 nan 0.000 0.453 275 F N 1.962 121.797 119.950 -0.192 0.000 2.664 275 F HA 0.182 4.711 4.527 0.003 0.000 0.301 275 F C -0.319 175.410 175.800 -0.118 0.000 1.126 275 F CA -0.898 57.031 58.000 -0.118 0.000 1.373 275 F CB -0.673 38.303 39.000 -0.040 0.000 1.042 275 F HN 0.429 nan 8.300 nan 0.000 0.535 276 Y N -2.750 117.460 120.300 -0.150 0.000 2.705 276 Y HA 0.696 5.248 4.550 0.003 0.000 0.332 276 Y C -0.629 174.841 175.900 -0.716 0.000 1.157 276 Y CA -1.950 55.794 58.100 -0.592 0.000 1.091 276 Y CB 0.997 39.266 38.460 -0.319 0.000 1.301 276 Y HN -0.068 nan 8.280 nan 0.000 0.488 277 H N -1.043 118.046 119.070 0.031 0.000 2.851 277 H HA 0.450 5.007 4.556 0.002 0.000 0.372 277 H C -1.036 174.243 175.328 -0.082 0.000 1.158 277 H CA -0.893 55.074 56.048 -0.135 0.000 1.159 277 H CB 1.520 31.253 29.762 -0.049 0.000 1.757 277 H HN 0.706 nan 8.280 nan 0.000 0.546 278 H N 0.000 119.171 119.070 0.168 0.000 2.539 278 H HA 0.000 4.557 4.556 0.002 0.000 0.296 278 H CA 0.000 56.116 56.048 0.113 0.000 1.023 278 H CB 0.000 29.796 29.762 0.056 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496