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 2cjx_1_B DATA FIRST_RESID 186 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF YH 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 0.000 176.610 176.600 0.016 0.000 0.988 186 K CA 0.000 56.295 56.287 0.013 0.000 0.838 186 K CB 0.000 32.509 32.500 0.014 0.000 1.064 187 I N -1.960 118.623 120.570 0.021 0.000 2.892 187 I HA 0.638 4.808 4.170 -0.000 0.000 0.306 187 I C -2.564 173.576 176.117 0.038 0.000 1.078 187 I CA -2.521 58.796 61.300 0.028 0.000 1.032 187 I CB 1.486 39.503 38.000 0.027 0.000 1.229 187 I HN 0.279 nan 8.210 nan 0.000 0.435 188 P HA 0.113 nan 4.420 nan 0.000 0.271 188 P C 0.922 178.271 177.300 0.082 0.000 1.218 188 P CA -0.589 62.545 63.100 0.057 0.000 0.780 188 P CB 1.079 32.815 31.700 0.059 0.000 0.901 189 V N -0.447 119.515 119.914 0.080 0.000 2.970 189 V HA -0.087 4.033 4.120 -0.000 0.000 0.260 189 V C 1.125 177.331 176.094 0.187 0.000 1.100 189 V CA 1.396 63.764 62.300 0.113 0.000 1.122 189 V CB -0.841 31.031 31.823 0.081 0.000 0.721 189 V HN 0.408 nan 8.190 nan 0.000 0.483 190 E N 1.140 121.424 120.200 0.140 0.000 2.474 190 E HA 0.397 4.747 4.350 -0.000 0.000 0.195 190 E C 1.113 177.901 176.600 0.314 0.000 1.039 190 E CA 0.600 57.082 56.400 0.136 0.000 0.881 190 E CB 0.591 30.299 29.700 0.014 0.000 0.970 190 E HN 0.763 nan 8.360 nan 0.000 0.486 191 A N 1.537 124.510 122.820 0.255 0.000 2.366 191 A HA 0.161 4.481 4.320 -0.000 0.000 0.249 191 A C 0.271 177.986 177.584 0.218 0.000 1.084 191 A CA -0.072 52.090 52.037 0.207 0.000 0.794 191 A CB 0.244 19.310 19.000 0.109 0.000 1.034 191 A HN 0.216 nan 8.150 nan 0.000 0.491 192 D N -1.557 118.916 120.400 0.122 0.000 3.017 192 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 192 D C -0.820 175.402 176.300 -0.130 0.000 1.141 192 D CA 1.328 55.319 54.000 -0.016 0.000 0.848 192 D CB -1.705 39.038 40.800 -0.095 0.000 1.102 192 D HN 0.398 nan 8.370 nan 0.000 0.427 193 F N 0.258 120.191 119.950 -0.029 0.000 2.480 193 F HA 0.570 5.097 4.527 -0.000 0.000 0.329 193 F C 0.468 176.181 175.800 -0.145 0.000 1.091 193 F CA -0.886 57.028 58.000 -0.142 0.000 0.972 193 F CB 1.849 40.774 39.000 -0.125 0.000 1.150 193 F HN -0.137 nan 8.300 nan 0.000 0.467 194 L N 4.658 125.815 121.223 -0.110 0.000 2.438 194 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 194 L C -2.051 174.697 176.870 -0.204 0.000 0.972 194 L CA -0.666 54.161 54.840 -0.020 0.000 0.831 194 L CB 1.397 43.511 42.059 0.091 0.000 1.273 194 L HN 0.552 nan 8.230 nan 0.000 0.405 195 Y N 3.711 124.045 120.300 0.058 0.000 2.356 195 Y HA 0.615 5.164 4.550 -0.000 0.000 0.334 195 Y C 0.631 176.439 175.900 -0.154 0.000 0.958 195 Y CA -0.759 57.259 58.100 -0.136 0.000 1.196 195 Y CB 1.754 40.051 38.460 -0.271 0.000 1.137 195 Y HN 0.677 nan 8.280 nan 0.000 0.485 196 A N 4.478 127.299 122.820 0.001 0.000 2.621 196 A HA 0.482 4.802 4.320 -0.000 0.000 0.329 196 A C -1.198 176.378 177.584 -0.013 0.000 1.458 196 A CA -0.478 51.627 52.037 0.115 0.000 1.052 196 A CB -0.739 18.444 19.000 0.307 0.000 1.142 196 A HN 0.685 nan 8.150 nan 0.000 0.523 197 Y N 1.275 121.553 120.300 -0.037 0.000 2.309 197 Y HA 0.177 4.727 4.550 -0.000 0.000 0.327 197 Y C 1.896 177.365 175.900 -0.718 0.000 1.172 197 Y CA 0.661 58.626 58.100 -0.225 0.000 1.280 197 Y CB 1.300 39.684 38.460 -0.126 0.000 1.234 197 Y HN 0.772 nan 8.280 nan 0.000 0.512 198 S N -0.279 114.974 115.700 -0.746 0.000 2.453 198 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 198 S C 0.698 175.023 174.600 -0.457 0.000 1.005 198 S CA 0.912 58.380 58.200 -1.220 0.000 0.949 198 S CB -0.044 62.849 63.200 -0.512 0.000 0.774 198 S HN 0.689 nan 8.310 nan 0.000 0.510 199 T N 0.053 114.480 114.554 -0.212 0.000 2.843 199 T HA 0.646 4.995 4.350 -0.000 0.000 0.302 199 T C -0.888 173.758 174.700 -0.090 0.000 1.232 199 T CA -0.228 61.815 62.100 -0.096 0.000 1.009 199 T CB 1.399 70.256 68.868 -0.019 0.000 1.254 199 T HN 0.479 nan 8.240 nan 0.000 0.504 200 A N 2.677 125.434 122.820 -0.105 0.000 2.406 200 A HA 0.612 4.932 4.320 -0.000 0.000 0.243 200 A C -2.414 175.162 177.584 -0.012 0.000 1.082 200 A CA -0.940 51.032 52.037 -0.108 0.000 0.786 200 A CB -0.693 18.168 19.000 -0.232 0.000 1.029 200 A HN 0.637 nan 8.150 nan 0.000 0.495 201 P HA 0.248 nan 4.420 nan 0.000 0.264 201 P C 0.974 178.300 177.300 0.043 0.000 1.193 201 P CA 1.925 64.974 63.100 -0.086 0.000 0.763 201 P CB 0.554 32.180 31.700 -0.124 0.000 0.810 202 G N 1.047 109.811 108.800 -0.060 0.000 2.205 202 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 202 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 202 G C -0.218 174.523 174.900 -0.265 0.000 0.980 202 G CA -0.269 44.736 45.100 -0.158 0.000 0.632 202 G HN 0.433 nan 8.290 nan 0.000 0.533 203 Y N -0.423 119.787 120.300 -0.151 0.000 2.453 203 Y HA 0.688 5.237 4.550 -0.000 0.000 0.326 203 Y C 1.014 176.837 175.900 -0.129 0.000 1.186 203 Y CA -1.229 56.796 58.100 -0.125 0.000 1.200 203 Y CB 0.666 39.107 38.460 -0.033 0.000 1.247 203 Y HN 0.167 nan 8.280 nan 0.000 0.482 204 Y N 0.106 120.407 120.300 0.001 0.000 2.296 204 Y HA 0.234 4.784 4.550 -0.000 0.000 0.343 204 Y C 0.671 176.459 175.900 -0.186 0.000 1.292 204 Y CA 0.365 58.365 58.100 -0.166 0.000 1.490 204 Y CB 0.839 39.101 38.460 -0.331 0.000 1.359 204 Y HN 0.420 nan 8.280 nan 0.000 0.599 205 S N 1.007 116.644 115.700 -0.105 0.000 2.521 205 S HA 0.422 4.892 4.470 -0.000 0.000 0.295 205 S C -1.631 172.726 174.600 -0.407 0.000 1.098 205 S CA -0.785 57.317 58.200 -0.163 0.000 0.999 205 S CB 0.369 63.523 63.200 -0.077 0.000 1.034 205 S HN 0.507 nan 8.310 nan 0.000 0.483 206 W N 3.391 124.402 121.300 -0.482 0.000 2.376 206 W HA 0.630 5.290 4.660 -0.001 0.000 0.322 206 W C 0.641 176.725 176.519 -0.724 0.000 1.160 206 W CA -0.624 56.220 57.345 -0.835 0.000 1.218 206 W CB 0.780 29.104 29.460 -1.893 0.000 1.205 206 W HN 0.577 nan 8.180 nan 0.000 0.559 207 R N 3.341 123.724 120.500 -0.195 0.000 2.538 207 R HA 0.229 4.569 4.340 -0.000 0.000 0.292 207 R C -1.005 175.358 176.300 0.106 0.000 1.008 207 R CA -0.670 55.408 56.100 -0.038 0.000 0.896 207 R CB 1.064 31.352 30.300 -0.021 0.000 1.187 207 R HN 0.558 nan 8.270 nan 0.000 0.440 208 N N 2.271 121.104 118.700 0.221 0.000 2.419 208 N HA -0.018 4.722 4.740 -0.000 0.000 0.264 208 N C 0.632 176.240 175.510 0.164 0.000 1.031 208 N CA 0.149 53.355 53.050 0.259 0.000 0.951 208 N CB 1.690 40.394 38.487 0.361 0.000 1.101 208 N HN 0.794 nan 8.380 nan 0.000 0.488 209 S N 3.685 119.461 115.700 0.127 0.000 2.440 209 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 209 S C 1.144 175.795 174.600 0.084 0.000 1.010 209 S CA 1.037 59.290 58.200 0.088 0.000 0.972 209 S CB 0.112 63.355 63.200 0.070 0.000 0.774 209 S HN 0.550 nan 8.310 nan 0.000 0.501 210 K N 0.815 121.274 120.400 0.098 0.000 2.287 210 K HA 0.251 4.571 4.320 -0.000 0.000 0.199 210 K C 1.307 177.962 176.600 0.092 0.000 1.061 210 K CA 0.938 57.275 56.287 0.083 0.000 0.976 210 K CB 0.086 32.629 32.500 0.071 0.000 0.898 210 K HN 0.277 nan 8.250 nan 0.000 0.492 211 D N -0.148 120.329 120.400 0.128 0.000 2.367 211 D HA 0.167 4.807 4.640 -0.000 0.000 0.207 211 D C 0.738 177.131 176.300 0.154 0.000 1.034 211 D CA 0.866 54.951 54.000 0.142 0.000 0.861 211 D CB 0.757 41.666 40.800 0.182 0.000 0.943 211 D HN 0.241 nan 8.370 nan 0.000 0.515 212 G N 1.109 110.002 108.800 0.155 0.000 2.631 212 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.504 212 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.504 212 G C -0.114 174.896 174.900 0.183 0.000 1.306 212 G CA -0.308 44.875 45.100 0.138 0.000 0.897 212 G HN 0.299 nan 8.290 nan 0.000 0.520 213 S N -0.374 115.413 115.700 0.144 0.000 2.576 213 S HA 0.366 4.835 4.470 -0.000 0.000 0.276 213 S C 1.211 175.935 174.600 0.207 0.000 1.339 213 S CA 0.644 58.931 58.200 0.146 0.000 1.039 213 S CB 0.803 64.075 63.200 0.119 0.000 0.902 213 S HN 0.861 nan 8.310 nan 0.000 0.516 214 W N 1.481 122.708 121.300 -0.121 0.000 2.335 214 W HA -0.080 4.579 4.660 -0.001 0.000 0.311 214 W C 2.023 178.332 176.519 -0.351 0.000 1.213 214 W CA 0.177 57.158 57.345 -0.606 0.000 1.274 214 W CB -1.590 27.390 29.460 -0.800 0.000 1.148 214 W HN 0.883 nan 8.180 nan 0.000 0.498 215 F N 0.923 120.885 119.950 0.020 0.000 2.075 215 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 215 F C 2.125 177.958 175.800 0.055 0.000 1.113 215 F CA 1.534 59.557 58.000 0.038 0.000 1.218 215 F CB -0.812 38.226 39.000 0.063 0.000 0.984 215 F HN -0.326 nan 8.300 nan 0.000 0.472 216 I N 0.536 121.077 120.570 -0.048 0.000 2.286 216 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 216 I C 2.321 178.383 176.117 -0.092 0.000 1.115 216 I CA 1.264 62.468 61.300 -0.160 0.000 1.392 216 I CB -1.622 36.376 38.000 -0.003 0.000 1.065 216 I HN 0.352 nan 8.210 nan 0.000 0.418 217 Q N 0.377 120.183 119.800 0.011 0.000 2.030 217 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 217 Q C 2.460 178.495 176.000 0.057 0.000 0.986 217 Q CA 2.266 58.112 55.803 0.071 0.000 0.843 217 Q CB -0.161 28.685 28.738 0.180 0.000 0.904 217 Q HN 0.426 nan 8.270 nan 0.000 0.420 218 S N 0.918 116.647 115.700 0.049 0.000 2.368 218 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 218 S C 1.842 176.435 174.600 -0.011 0.000 1.029 218 S CA 0.892 59.138 58.200 0.076 0.000 0.988 218 S CB -0.278 62.998 63.200 0.127 0.000 0.838 218 S HN 0.239 nan 8.310 nan 0.000 0.462 219 L N 1.591 122.704 121.223 -0.183 0.000 2.017 219 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 219 L C 2.259 179.086 176.870 -0.073 0.000 1.073 219 L CA 1.733 56.449 54.840 -0.206 0.000 0.745 219 L CB -1.004 40.753 42.059 -0.504 0.000 0.894 219 L HN 0.325 nan 8.230 nan 0.000 0.432 220 C N -0.395 118.859 119.300 -0.076 0.000 2.425 220 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 220 C C 3.004 177.989 174.990 -0.007 0.000 1.280 220 C CA 0.554 59.548 59.018 -0.040 0.000 1.744 220 C CB -1.658 26.061 27.740 -0.036 0.000 1.989 220 C HN 0.730 nan 8.230 nan 0.000 0.491 221 A N 0.223 123.053 122.820 0.015 0.000 1.902 221 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 221 A C 2.163 179.775 177.584 0.046 0.000 1.181 221 A CA 1.736 53.791 52.037 0.029 0.000 0.623 221 A CB -0.427 18.606 19.000 0.056 0.000 0.818 221 A HN 0.482 nan 8.150 nan 0.000 0.443 222 M N -0.661 119.000 119.600 0.103 0.000 2.254 222 M HA 0.056 4.535 4.480 -0.000 0.000 0.265 222 M C 2.109 178.538 176.300 0.214 0.000 1.066 222 M CA 1.028 56.460 55.300 0.219 0.000 1.123 222 M CB -1.302 31.450 32.600 0.253 0.000 1.388 222 M HN 0.373 nan 8.290 nan 0.000 0.425 223 L N -0.124 121.174 121.223 0.126 0.000 2.056 223 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 223 L C 2.471 179.360 176.870 0.032 0.000 1.078 223 L CA 1.184 56.079 54.840 0.092 0.000 0.749 223 L CB -0.489 41.559 42.059 -0.019 0.000 0.901 223 L HN 0.283 nan 8.230 nan 0.000 0.433 224 K N -0.355 120.039 120.400 -0.011 0.000 2.097 224 K HA -0.259 4.061 4.320 -0.000 0.000 0.206 224 K C 2.099 178.652 176.600 -0.078 0.000 1.049 224 K CA 1.568 57.829 56.287 -0.043 0.000 0.933 224 K CB -0.103 32.370 32.500 -0.046 0.000 0.717 224 K HN 0.335 nan 8.250 nan 0.000 0.442 225 Q N -0.611 119.106 119.800 -0.140 0.000 2.302 225 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 225 Q C 0.612 176.314 176.000 -0.496 0.000 0.936 225 Q CA 1.079 56.655 55.803 -0.378 0.000 0.886 225 Q CB 0.378 28.764 28.738 -0.587 0.000 0.986 225 Q HN 0.343 nan 8.270 nan 0.000 0.487 226 Y N -1.839 118.520 120.300 0.097 0.000 2.527 226 Y HA 0.454 5.004 4.550 -0.000 0.000 0.247 226 Y C 1.631 177.661 175.900 0.216 0.000 1.138 226 Y CA 0.003 58.189 58.100 0.143 0.000 1.228 226 Y CB 0.261 38.817 38.460 0.159 0.000 1.252 226 Y HN 0.177 nan 8.280 nan 0.000 0.531 227 A N 0.614 123.622 122.820 0.313 0.000 2.024 227 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 227 A C 1.492 179.355 177.584 0.465 0.000 1.164 227 A CA 2.178 54.446 52.037 0.385 0.000 0.643 227 A CB -0.522 18.579 19.000 0.168 0.000 0.806 227 A HN 0.453 nan 8.150 nan 0.000 0.451 228 D N -1.745 118.821 120.400 0.276 0.000 2.342 228 D HA 0.116 4.755 4.640 -0.000 0.000 0.221 228 D C 0.910 177.147 176.300 -0.105 0.000 1.101 228 D CA 0.301 54.366 54.000 0.109 0.000 0.837 228 D CB 0.111 40.895 40.800 -0.027 0.000 0.938 228 D HN 0.518 nan 8.370 nan 0.000 0.508 229 K N -0.676 119.860 120.400 0.228 0.000 2.603 229 K HA 0.295 4.614 4.320 -0.000 0.000 0.205 229 K C 0.381 177.237 176.600 0.427 0.000 1.500 229 K CA 0.027 56.450 56.287 0.226 0.000 1.059 229 K CB 1.275 33.922 32.500 0.245 0.000 1.416 229 K HN -0.008 nan 8.250 nan 0.000 0.562 230 L N 1.321 122.843 121.223 0.497 0.000 2.319 230 L HA 0.375 4.714 4.340 -0.000 0.000 0.267 230 L C 0.030 177.112 176.870 0.354 0.000 1.011 230 L CA -1.090 54.005 54.840 0.426 0.000 0.818 230 L CB 1.674 43.900 42.059 0.279 0.000 1.316 230 L HN 0.035 nan 8.230 nan 0.000 0.432 231 E N 0.526 120.789 120.200 0.104 0.000 2.383 231 E HA -0.050 4.299 4.350 -0.000 0.000 0.264 231 E C 0.413 176.915 176.600 -0.163 0.000 1.050 231 E CA -0.017 56.096 56.400 -0.478 0.000 0.896 231 E CB 0.792 30.044 29.700 -0.746 0.000 0.982 231 E HN 0.452 nan 8.360 nan 0.000 0.424 232 F N 4.161 123.871 119.950 -0.400 0.000 2.120 232 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 232 F C 1.917 177.674 175.800 -0.073 0.000 1.095 232 F CA 1.514 59.412 58.000 -0.169 0.000 1.249 232 F CB -0.100 38.738 39.000 -0.271 0.000 0.995 232 F HN 0.471 nan 8.300 nan 0.000 0.480 233 M N -0.790 118.684 119.600 -0.211 0.000 2.159 233 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 233 M C 2.261 178.541 176.300 -0.033 0.000 1.063 233 M CA 1.641 56.813 55.300 -0.212 0.000 1.110 233 M CB -1.790 30.718 32.600 -0.155 0.000 1.374 233 M HN 0.350 nan 8.290 nan 0.000 0.411 234 H N -0.626 118.397 119.070 -0.077 0.000 2.423 234 H HA 0.016 4.572 4.556 -0.000 0.000 0.297 234 H C 2.207 177.505 175.328 -0.050 0.000 1.075 234 H CA 0.760 56.775 56.048 -0.055 0.000 1.342 234 H CB 0.228 29.970 29.762 -0.033 0.000 1.395 234 H HN 0.288 nan 8.280 nan 0.000 0.530 235 I N 0.771 121.421 120.570 0.134 0.000 2.202 235 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 235 I C 2.064 178.228 176.117 0.079 0.000 1.091 235 I CA 1.050 62.443 61.300 0.155 0.000 1.368 235 I CB -0.157 38.057 38.000 0.357 0.000 1.058 235 I HN 0.240 nan 8.210 nan 0.000 0.410 236 L N 0.083 121.277 121.223 -0.049 0.000 2.191 236 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 236 L C 2.531 179.411 176.870 0.018 0.000 1.103 236 L CA 1.296 56.096 54.840 -0.066 0.000 0.769 236 L CB -0.847 41.057 42.059 -0.258 0.000 0.908 236 L HN 0.284 nan 8.230 nan 0.000 0.438 237 T N -1.111 113.451 114.554 0.012 0.000 2.821 237 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 237 T C 2.033 176.750 174.700 0.029 0.000 1.046 237 T CA 0.731 62.844 62.100 0.023 0.000 1.139 237 T CB -0.060 68.815 68.868 0.011 0.000 0.871 237 T HN 0.197 nan 8.240 nan 0.000 0.454 238 R N 0.900 121.412 120.500 0.020 0.000 2.092 238 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 238 R C 2.472 178.827 176.300 0.091 0.000 1.119 238 R CA 0.665 56.783 56.100 0.029 0.000 0.970 238 R CB -1.291 29.008 30.300 -0.002 0.000 0.864 238 R HN 0.326 nan 8.270 nan 0.000 0.440 239 V N 2.131 122.111 119.914 0.110 0.000 2.343 239 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 239 V C 1.899 178.097 176.094 0.175 0.000 1.051 239 V CA 1.746 64.132 62.300 0.145 0.000 1.036 239 V CB -0.562 31.345 31.823 0.140 0.000 0.654 239 V HN 0.246 nan 8.190 nan 0.000 0.451 240 N N 0.273 119.062 118.700 0.148 0.000 2.069 240 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 240 N C 1.971 177.551 175.510 0.116 0.000 1.031 240 N CA 1.689 54.820 53.050 0.135 0.000 0.852 240 N CB -0.453 38.086 38.487 0.086 0.000 1.018 240 N HN 0.440 nan 8.380 nan 0.000 0.423 241 R N 1.110 121.664 120.500 0.089 0.000 2.096 241 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 241 R C 2.060 178.420 176.300 0.099 0.000 1.127 241 R CA 1.341 57.485 56.100 0.073 0.000 0.968 241 R CB -0.018 30.309 30.300 0.044 0.000 0.861 241 R HN 0.149 nan 8.270 nan 0.000 0.440 242 K N -0.147 120.333 120.400 0.132 0.000 2.026 242 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 242 K C 1.828 178.597 176.600 0.281 0.000 1.048 242 K CA 1.584 57.975 56.287 0.173 0.000 0.929 242 K CB 0.052 32.669 32.500 0.196 0.000 0.713 242 K HN 0.061 nan 8.250 nan 0.000 0.439 243 V N 1.271 121.359 119.914 0.291 0.000 2.343 243 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 243 V C 2.421 178.685 176.094 0.283 0.000 1.051 243 V CA 1.973 64.468 62.300 0.326 0.000 1.036 243 V CB -0.674 31.299 31.823 0.250 0.000 0.654 243 V HN 0.499 nan 8.190 nan 0.000 0.451 244 A N 0.583 123.513 122.820 0.183 0.000 1.933 244 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 244 A C 2.447 180.074 177.584 0.073 0.000 1.175 244 A CA 2.624 54.732 52.037 0.119 0.000 0.628 244 A CB -0.716 18.331 19.000 0.079 0.000 0.814 244 A HN 0.655 nan 8.150 nan 0.000 0.444 245 T N -3.253 111.337 114.554 0.059 0.000 3.021 245 T HA 0.105 4.454 4.350 -0.000 0.000 0.245 245 T C 1.440 176.093 174.700 -0.078 0.000 1.028 245 T CA 0.969 63.066 62.100 -0.005 0.000 1.139 245 T CB -0.189 68.674 68.868 -0.007 0.000 0.884 245 T HN 0.514 nan 8.240 nan 0.000 0.457 246 E N 0.028 120.162 120.200 -0.109 0.000 2.478 246 E HA 0.258 4.608 4.350 -0.000 0.000 0.194 246 E C -0.788 175.373 176.600 -0.731 0.000 1.045 246 E CA 0.047 56.217 56.400 -0.384 0.000 0.868 246 E CB 0.121 29.539 29.700 -0.470 0.000 0.885 246 E HN 0.510 nan 8.360 nan 0.000 0.505 247 F N 0.635 120.323 119.950 -0.436 0.000 2.520 247 F HA 0.411 4.938 4.527 -0.001 0.000 0.322 247 F C -0.034 175.291 175.800 -0.793 0.000 1.103 247 F CA -0.903 56.567 58.000 -0.882 0.000 0.926 247 F CB 1.978 40.042 39.000 -1.560 0.000 1.154 247 F HN -0.263 nan 8.300 nan 0.000 0.453 248 E N 1.344 121.194 120.200 -0.583 0.000 2.321 248 E HA 0.356 4.706 4.350 -0.000 0.000 0.281 248 E C -1.264 175.246 176.600 -0.150 0.000 0.910 248 E CA -0.657 55.578 56.400 -0.276 0.000 0.770 248 E CB 1.690 31.282 29.700 -0.180 0.000 1.225 248 E HN 0.641 nan 8.360 nan 0.000 0.417 249 S N 3.272 118.918 115.700 -0.089 0.000 2.585 249 S HA 0.373 4.842 4.470 -0.000 0.000 0.273 249 S C -0.386 174.181 174.600 -0.054 0.000 1.339 249 S CA -0.550 57.526 58.200 -0.206 0.000 1.028 249 S CB 0.516 63.054 63.200 -1.102 0.000 0.906 249 S HN 0.429 nan 8.310 nan 0.000 0.528 250 F N 1.769 121.703 119.950 -0.027 0.000 2.493 250 F HA 0.661 5.188 4.527 -0.000 0.000 0.329 250 F C -0.260 175.603 175.800 0.105 0.000 1.126 250 F CA -0.218 57.870 58.000 0.147 0.000 0.937 250 F CB 1.842 40.874 39.000 0.053 0.000 1.146 250 F HN 0.799 nan 8.300 nan 0.000 0.442 251 S N 5.131 120.573 115.700 -0.429 0.000 2.536 251 S HA 0.405 4.875 4.470 -0.000 0.000 0.271 251 S C 0.177 174.453 174.600 -0.540 0.000 1.134 251 S CA -0.602 57.368 58.200 -0.383 0.000 0.897 251 S CB 0.723 63.966 63.200 0.071 0.000 1.094 251 S HN 0.658 nan 8.310 nan 0.000 0.473 252 F N 1.118 120.919 119.950 -0.249 0.000 2.502 252 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 252 F C 1.339 177.074 175.800 -0.109 0.000 1.111 252 F CA 0.106 57.986 58.000 -0.200 0.000 1.445 252 F CB 0.293 39.252 39.000 -0.069 0.000 1.081 252 F HN 0.469 nan 8.300 nan 0.000 0.558 253 D N 0.640 121.116 120.400 0.127 0.000 2.347 253 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 253 D C 0.992 177.404 176.300 0.186 0.000 1.149 253 D CA 0.125 54.223 54.000 0.164 0.000 0.850 253 D CB 1.643 42.566 40.800 0.204 0.000 1.061 253 D HN 0.114 nan 8.370 nan 0.000 0.487 254 A N 3.347 126.247 122.820 0.134 0.000 1.986 254 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 254 A C 2.054 179.736 177.584 0.164 0.000 1.171 254 A CA 1.846 53.962 52.037 0.132 0.000 0.640 254 A CB -0.524 18.527 19.000 0.086 0.000 0.811 254 A HN 0.647 nan 8.150 nan 0.000 0.451 255 T N -1.046 113.614 114.554 0.176 0.000 2.833 255 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 255 T C 0.900 175.574 174.700 -0.043 0.000 1.054 255 T CA 1.516 63.655 62.100 0.065 0.000 1.135 255 T CB -0.349 68.560 68.868 0.068 0.000 0.869 255 T HN 0.474 nan 8.240 nan 0.000 0.466 256 F N -0.403 119.638 119.950 0.150 0.000 2.653 256 F HA 0.333 4.860 4.527 -0.000 0.000 0.304 256 F C 0.727 176.667 175.800 0.234 0.000 1.092 256 F CA -0.927 57.222 58.000 0.248 0.000 1.279 256 F CB -0.143 39.009 39.000 0.253 0.000 1.044 256 F HN 0.126 nan 8.300 nan 0.000 0.564 257 H N 0.507 119.672 119.070 0.158 0.000 2.525 257 H HA 0.559 5.114 4.556 -0.000 0.000 0.339 257 H C 0.776 176.107 175.328 0.005 0.000 1.109 257 H CA -0.394 55.659 56.048 0.008 0.000 1.352 257 H CB 1.169 30.887 29.762 -0.074 0.000 1.461 257 H HN 0.164 nan 8.280 nan 0.000 0.533 258 A N 3.004 125.332 122.820 -0.820 0.000 2.822 258 A HA -0.187 4.133 4.320 -0.000 0.000 0.287 258 A C -0.063 177.398 177.584 -0.206 0.000 1.479 258 A CA 0.858 52.560 52.037 -0.558 0.000 0.779 258 A CB -2.005 16.670 19.000 -0.542 0.000 1.022 258 A HN 0.525 nan 8.150 nan 0.000 0.532 259 K N 0.091 120.404 120.400 -0.145 0.000 2.106 259 K HA 0.693 5.013 4.320 -0.000 0.000 0.246 259 K C 0.404 177.034 176.600 0.051 0.000 0.987 259 K CA -0.355 55.943 56.287 0.019 0.000 0.904 259 K CB 0.833 33.462 32.500 0.215 0.000 1.071 259 K HN 0.406 nan 8.250 nan 0.000 0.453 260 K N 1.008 121.510 120.400 0.169 0.000 2.313 260 K HA 0.402 4.721 4.320 -0.000 0.000 0.235 260 K C -0.688 176.118 176.600 0.343 0.000 1.035 260 K CA -0.777 55.647 56.287 0.228 0.000 0.868 260 K CB 1.842 34.413 32.500 0.118 0.000 1.232 260 K HN 0.561 nan 8.250 nan 0.000 0.459 261 Q N 0.791 120.808 119.800 0.361 0.000 2.340 261 Q HA 0.508 4.848 4.340 -0.000 0.000 0.276 261 Q C -1.856 174.253 176.000 0.181 0.000 1.048 261 Q CA -0.745 55.242 55.803 0.307 0.000 0.832 261 Q CB 2.013 31.050 28.738 0.497 0.000 1.373 261 Q HN 0.493 nan 8.270 nan 0.000 0.409 262 I N 4.625 125.226 120.570 0.052 0.000 2.466 262 I HA 0.538 4.707 4.170 -0.000 0.000 0.289 262 I C -2.701 173.414 176.117 -0.004 0.000 1.026 262 I CA -2.268 59.048 61.300 0.027 0.000 1.078 262 I CB 2.036 40.016 38.000 -0.034 0.000 1.249 262 I HN 0.531 nan 8.210 nan 0.000 0.429 263 P HA 0.207 nan 4.420 nan 0.000 0.274 263 P C -1.371 175.912 177.300 -0.030 0.000 1.260 263 P CA -0.439 62.628 63.100 -0.054 0.000 0.793 263 P CB 0.513 32.245 31.700 0.052 0.000 1.048 264 C N 2.300 121.584 119.300 -0.027 0.000 2.478 264 C HA 0.529 4.989 4.460 -0.000 0.000 0.334 264 C C -0.517 174.554 174.990 0.135 0.000 1.106 264 C CA -0.601 58.440 59.018 0.038 0.000 1.363 264 C CB -1.489 26.247 27.740 -0.008 0.000 1.941 264 C HN 0.388 nan 8.230 nan 0.000 0.436 265 I N 6.255 126.885 120.570 0.100 0.000 2.352 265 I HA 0.357 4.526 4.170 -0.000 0.000 0.290 265 I C -0.207 175.993 176.117 0.139 0.000 1.036 265 I CA -0.004 61.359 61.300 0.106 0.000 1.336 265 I CB 1.175 39.195 38.000 0.033 0.000 1.407 265 I HN 0.318 nan 8.210 nan 0.000 0.497 266 V N 5.489 125.536 119.914 0.221 0.000 2.349 266 V HA 0.268 4.387 4.120 -0.000 0.000 0.284 266 V C -0.019 176.237 176.094 0.269 0.000 1.014 266 V CA -0.352 62.096 62.300 0.246 0.000 0.826 266 V CB 1.356 33.385 31.823 0.343 0.000 1.009 266 V HN 0.768 nan 8.190 nan 0.000 0.431 267 S N 4.866 120.670 115.700 0.173 0.000 2.449 267 S HA 0.698 5.168 4.470 -0.000 0.000 0.310 267 S C 0.054 174.745 174.600 0.152 0.000 1.096 267 S CA -0.570 57.722 58.200 0.153 0.000 1.095 267 S CB 1.177 64.421 63.200 0.073 0.000 1.007 267 S HN 0.633 nan 8.310 nan 0.000 0.474 268 M N 4.892 124.605 119.600 0.189 0.000 2.589 268 M HA 0.413 4.893 4.480 -0.000 0.000 0.344 268 M C -0.507 175.870 176.300 0.128 0.000 1.168 268 M CA 0.120 55.523 55.300 0.173 0.000 0.956 268 M CB 0.364 33.118 32.600 0.256 0.000 1.370 268 M HN 0.471 nan 8.290 nan 0.000 0.518 269 L N 0.032 121.307 121.223 0.086 0.000 2.452 269 L HA 0.241 4.581 4.340 -0.000 0.000 0.267 269 L C 1.357 178.241 176.870 0.024 0.000 1.188 269 L CA 0.077 54.939 54.840 0.037 0.000 0.821 269 L CB 0.619 42.685 42.059 0.011 0.000 1.102 269 L HN 0.396 nan 8.230 nan 0.000 0.470 270 T N -2.668 111.889 114.554 0.005 0.000 3.044 270 T HA 0.289 4.638 4.350 -0.000 0.000 0.260 270 T C 0.357 175.050 174.700 -0.012 0.000 1.019 270 T CA -0.231 61.871 62.100 0.003 0.000 0.921 270 T CB 0.275 69.148 68.868 0.007 0.000 1.053 270 T HN 0.511 nan 8.240 nan 0.000 0.533 271 K N 0.534 120.917 120.400 -0.029 0.000 2.522 271 K HA 0.475 4.795 4.320 -0.000 0.000 0.275 271 K C -1.099 175.456 176.600 -0.075 0.000 1.006 271 K CA -0.874 55.390 56.287 -0.039 0.000 0.890 271 K CB 2.257 34.735 32.500 -0.038 0.000 1.475 271 K HN 0.108 nan 8.250 nan 0.000 0.441 272 E N 0.863 121.013 120.200 -0.082 0.000 2.390 272 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 272 E C -1.057 175.384 176.600 -0.265 0.000 1.076 272 E CA -0.407 55.878 56.400 -0.191 0.000 0.905 272 E CB 0.672 30.291 29.700 -0.136 0.000 0.984 272 E HN 0.115 nan 8.360 nan 0.000 0.427 273 L N 3.622 124.566 121.223 -0.464 0.000 2.372 273 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 273 L C -1.924 174.471 176.870 -0.791 0.000 0.988 273 L CA -0.441 54.104 54.840 -0.493 0.000 0.833 273 L CB 0.569 42.397 42.059 -0.386 0.000 1.236 273 L HN 0.402 nan 8.230 nan 0.000 0.410 274 Y N 4.665 124.677 120.300 -0.480 0.000 2.364 274 Y HA 0.371 4.920 4.550 -0.001 0.000 0.340 274 Y C 0.370 175.922 175.900 -0.580 0.000 0.975 274 Y CA -0.419 57.333 58.100 -0.581 0.000 1.089 274 Y CB 1.401 39.387 38.460 -0.791 0.000 1.192 274 Y HN 0.515 nan 8.280 nan 0.000 0.454 275 F N 0.813 120.726 119.950 -0.062 0.000 2.661 275 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 275 F C 0.363 176.226 175.800 0.105 0.000 1.137 275 F CA -0.219 57.778 58.000 -0.005 0.000 1.454 275 F CB -0.505 38.506 39.000 0.017 0.000 1.103 275 F HN 0.454 nan 8.300 nan 0.000 0.577 276 Y N -1.005 119.460 120.300 0.274 0.000 2.631 276 Y HA 0.654 5.203 4.550 -0.001 0.000 0.328 276 Y C 0.095 176.121 175.900 0.210 0.000 1.118 276 Y CA -1.873 56.349 58.100 0.203 0.000 1.206 276 Y CB 0.580 39.111 38.460 0.118 0.000 1.337 276 Y HN 0.022 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.222 119.070 0.253 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.117 56.048 0.116 0.000 1.023 277 H CB 0.000 29.780 29.762 0.030 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496