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 2h65_1_B 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 0.000 176.611 176.600 0.018 0.000 0.988 186 K CA 0.000 56.296 56.287 0.014 0.000 0.838 186 K CB 0.000 32.509 32.500 0.015 0.000 1.064 187 I N -2.397 118.187 120.570 0.022 0.000 3.042 187 I HA 0.625 4.799 4.170 0.006 0.000 0.310 187 I C -2.584 173.556 176.117 0.038 0.000 1.117 187 I CA -2.586 58.731 61.300 0.028 0.000 1.003 187 I CB 1.643 39.659 38.000 0.027 0.000 1.228 187 I HN 0.456 nan 8.210 nan 0.000 0.443 188 P HA 0.096 nan 4.420 nan 0.000 0.269 188 P C 0.919 178.267 177.300 0.079 0.000 1.209 188 P CA -0.557 62.577 63.100 0.056 0.000 0.776 188 P CB 0.963 32.698 31.700 0.059 0.000 0.876 189 V N -0.553 119.409 119.914 0.080 0.000 2.970 189 V HA -0.074 4.049 4.120 0.006 0.000 0.260 189 V C 1.113 177.319 176.094 0.186 0.000 1.100 189 V CA 1.399 63.766 62.300 0.112 0.000 1.122 189 V CB -0.798 31.075 31.823 0.083 0.000 0.721 189 V HN 0.401 nan 8.190 nan 0.000 0.483 190 E N 1.083 121.370 120.200 0.146 0.000 2.463 190 E HA 0.427 4.781 4.350 0.006 0.000 0.193 190 E C 0.963 177.745 176.600 0.303 0.000 1.041 190 E CA 0.557 57.051 56.400 0.157 0.000 0.879 190 E CB 0.715 30.434 29.700 0.032 0.000 0.997 190 E HN 0.774 nan 8.360 nan 0.000 0.478 191 A N 1.340 124.308 122.820 0.246 0.000 2.322 191 A HA 0.260 4.584 4.320 0.006 0.000 0.269 191 A C 0.204 177.893 177.584 0.176 0.000 1.094 191 A CA -0.182 51.968 52.037 0.187 0.000 0.807 191 A CB 0.354 19.414 19.000 0.099 0.000 1.047 191 A HN 0.205 nan 8.150 nan 0.000 0.487 192 D N -1.544 118.910 120.400 0.090 0.000 3.017 192 D HA -0.145 4.498 4.640 0.006 0.000 0.220 192 D C -0.839 175.361 176.300 -0.166 0.000 1.141 192 D CA 1.276 55.250 54.000 -0.044 0.000 0.848 192 D CB -1.749 38.986 40.800 -0.108 0.000 1.102 192 D HN 0.388 nan 8.370 nan 0.000 0.427 193 F N 0.387 120.289 119.950 -0.080 0.000 2.480 193 F HA 0.553 5.082 4.527 0.004 0.000 0.329 193 F C 0.406 176.050 175.800 -0.259 0.000 1.091 193 F CA -0.869 56.998 58.000 -0.222 0.000 0.972 193 F CB 1.750 40.612 39.000 -0.231 0.000 1.150 193 F HN -0.136 nan 8.300 nan 0.000 0.467 194 L N 5.241 126.342 121.223 -0.202 0.000 2.406 194 L HA 0.474 4.818 4.340 0.006 0.000 0.272 194 L C -2.005 174.705 176.870 -0.266 0.000 0.980 194 L CA -0.747 54.028 54.840 -0.108 0.000 0.831 194 L CB 1.230 43.316 42.059 0.044 0.000 1.253 194 L HN 0.544 nan 8.230 nan 0.000 0.406 195 Y N 3.845 124.179 120.300 0.056 0.000 2.356 195 Y HA 0.628 5.180 4.550 0.004 0.000 0.334 195 Y C 0.659 176.460 175.900 -0.165 0.000 0.958 195 Y CA -0.685 57.337 58.100 -0.131 0.000 1.196 195 Y CB 1.748 40.043 38.460 -0.276 0.000 1.137 195 Y HN 0.701 nan 8.280 nan 0.000 0.485 196 A N 4.351 127.178 122.820 0.013 0.000 2.506 196 A HA 0.478 4.802 4.320 0.006 0.000 0.320 196 A C -1.324 176.239 177.584 -0.035 0.000 1.424 196 A CA -0.423 51.678 52.037 0.106 0.000 1.044 196 A CB -0.600 18.590 19.000 0.316 0.000 1.140 196 A HN 0.676 nan 8.150 nan 0.000 0.538 197 Y N 1.669 121.937 120.300 -0.053 0.000 2.313 197 Y HA 0.202 4.755 4.550 0.005 0.000 0.332 197 Y C 1.875 177.376 175.900 -0.665 0.000 1.071 197 Y CA 0.402 58.372 58.100 -0.217 0.000 1.169 197 Y CB 1.569 39.953 38.460 -0.126 0.000 1.192 197 Y HN 0.820 nan 8.280 nan 0.000 0.487 198 S N 0.184 115.500 115.700 -0.641 0.000 2.419 198 S HA -0.072 4.401 4.470 0.006 0.000 0.233 198 S C 0.802 175.141 174.600 -0.435 0.000 1.016 198 S CA 1.267 58.846 58.200 -1.035 0.000 0.974 198 S CB -0.115 62.879 63.200 -0.343 0.000 0.786 198 S HN 0.684 nan 8.310 nan 0.000 0.492 199 T N -0.179 114.254 114.554 -0.200 0.000 2.812 199 T HA 0.662 5.015 4.350 0.006 0.000 0.294 199 T C -1.095 173.550 174.700 -0.091 0.000 1.159 199 T CA -0.253 61.789 62.100 -0.096 0.000 1.008 199 T CB 1.413 70.267 68.868 -0.023 0.000 1.289 199 T HN 0.482 nan 8.240 nan 0.000 0.514 200 A N 2.305 125.076 122.820 -0.081 0.000 2.351 200 A HA 0.648 4.972 4.320 0.006 0.000 0.257 200 A C -2.487 175.109 177.584 0.021 0.000 1.087 200 A CA -1.168 50.825 52.037 -0.074 0.000 0.798 200 A CB -0.545 18.341 19.000 -0.189 0.000 1.033 200 A HN 0.612 nan 8.150 nan 0.000 0.488 201 P HA 0.250 nan 4.420 nan 0.000 0.263 201 P C 0.983 178.297 177.300 0.023 0.000 1.195 201 P CA 1.883 64.928 63.100 -0.092 0.000 0.762 201 P CB 0.572 32.195 31.700 -0.129 0.000 0.799 202 G N 1.139 109.890 108.800 -0.082 0.000 2.195 202 G HA2 -0.254 3.709 3.960 0.006 0.000 0.246 202 G HA3 -0.254 3.709 3.960 0.006 0.000 0.246 202 G C -0.190 174.533 174.900 -0.295 0.000 0.984 202 G CA -0.338 44.647 45.100 -0.191 0.000 0.633 202 G HN 0.436 nan 8.290 nan 0.000 0.525 203 Y N -0.549 119.662 120.300 -0.149 0.000 2.519 203 Y HA 0.700 5.253 4.550 0.005 0.000 0.324 203 Y C 0.882 176.692 175.900 -0.149 0.000 1.214 203 Y CA -1.167 56.863 58.100 -0.116 0.000 1.260 203 Y CB 0.663 39.119 38.460 -0.008 0.000 1.311 203 Y HN 0.140 nan 8.280 nan 0.000 0.505 204 Y N 0.104 120.441 120.300 0.061 0.000 2.326 204 Y HA 0.249 4.803 4.550 0.006 0.000 0.333 204 Y C 0.590 176.334 175.900 -0.260 0.000 1.240 204 Y CA 0.233 58.219 58.100 -0.190 0.000 1.365 204 Y CB 1.110 39.351 38.460 -0.365 0.000 1.289 204 Y HN 0.413 nan 8.280 nan 0.000 0.548 205 S N 2.248 117.830 115.700 -0.197 0.000 2.501 205 S HA 0.473 4.947 4.470 0.006 0.000 0.301 205 S C -1.472 172.791 174.600 -0.561 0.000 1.096 205 S CA -0.717 57.341 58.200 -0.236 0.000 1.063 205 S CB 0.439 63.562 63.200 -0.127 0.000 1.042 205 S HN 0.526 nan 8.310 nan 0.000 0.494 206 W N 2.765 123.764 121.300 -0.502 0.000 2.512 206 W HA 0.684 5.347 4.660 0.005 0.000 0.335 206 W C 0.456 176.453 176.519 -0.870 0.000 1.088 206 W CA -0.761 56.044 57.345 -0.900 0.000 1.236 206 W CB 0.943 29.271 29.460 -1.887 0.000 1.307 206 W HN 0.591 nan 8.180 nan 0.000 0.567 207 R N 2.666 122.950 120.500 -0.360 0.000 2.574 207 R HA 0.250 4.593 4.340 0.006 0.000 0.288 207 R C -0.996 175.335 176.300 0.051 0.000 1.004 207 R CA -0.703 55.307 56.100 -0.151 0.000 0.895 207 R CB 1.284 31.535 30.300 -0.081 0.000 1.191 207 R HN 0.576 nan 8.270 nan 0.000 0.444 208 N N 2.010 120.841 118.700 0.220 0.000 2.444 208 N HA -0.021 4.723 4.740 0.006 0.000 0.271 208 N C 0.454 176.068 175.510 0.174 0.000 1.069 208 N CA 0.149 53.380 53.050 0.302 0.000 0.965 208 N CB 1.583 40.320 38.487 0.417 0.000 1.092 208 N HN 0.771 nan 8.380 nan 0.000 0.476 209 S N 3.066 118.848 115.700 0.137 0.000 2.528 209 S HA -0.145 4.329 4.470 0.006 0.000 0.244 209 S C 1.319 175.971 174.600 0.086 0.000 0.982 209 S CA 0.958 59.212 58.200 0.090 0.000 0.953 209 S CB 0.104 63.349 63.200 0.075 0.000 0.754 209 S HN 0.774 nan 8.310 nan 0.000 0.529 210 K N 0.415 120.878 120.400 0.105 0.000 2.412 210 K HA 0.107 4.431 4.320 0.006 0.000 0.201 210 K C 0.469 177.127 176.600 0.096 0.000 1.275 210 K CA 0.588 56.927 56.287 0.088 0.000 0.910 210 K CB 0.330 32.877 32.500 0.079 0.000 1.346 210 K HN 0.165 nan 8.250 nan 0.000 0.490 211 D N 0.723 121.201 120.400 0.131 0.000 2.350 211 D HA 0.148 4.792 4.640 0.006 0.000 0.213 211 D C 0.820 177.212 176.300 0.154 0.000 1.031 211 D CA 0.964 55.049 54.000 0.140 0.000 0.861 211 D CB 0.991 41.895 40.800 0.172 0.000 0.926 211 D HN 0.509 nan 8.370 nan 0.000 0.520 212 G N 1.129 110.022 108.800 0.156 0.000 2.610 212 G HA2 -0.175 3.789 3.960 0.006 0.000 0.304 212 G HA3 -0.175 3.789 3.960 0.006 0.000 0.304 212 G C -0.124 174.879 174.900 0.172 0.000 1.309 212 G CA -0.322 44.858 45.100 0.134 0.000 0.906 212 G HN 0.327 nan 8.290 nan 0.000 0.521 213 S N -0.130 115.640 115.700 0.117 0.000 2.549 213 S HA 0.256 4.730 4.470 0.006 0.000 0.283 213 S C 1.258 175.963 174.600 0.176 0.000 1.320 213 S CA 0.732 58.990 58.200 0.096 0.000 1.058 213 S CB 0.579 63.829 63.200 0.083 0.000 0.882 213 S HN 0.868 nan 8.310 nan 0.000 0.498 214 W N 2.154 123.365 121.300 -0.148 0.000 2.321 214 W HA -0.129 4.535 4.660 0.005 0.000 0.306 214 W C 1.935 178.261 176.519 -0.322 0.000 1.217 214 W CA 0.284 57.250 57.345 -0.632 0.000 1.257 214 W CB -1.560 27.333 29.460 -0.945 0.000 1.145 214 W HN 0.881 nan 8.180 nan 0.000 0.509 215 F N 0.841 120.805 119.950 0.022 0.000 2.084 215 F HA -0.190 4.341 4.527 0.006 0.000 0.296 215 F C 2.144 177.981 175.800 0.060 0.000 1.111 215 F CA 1.400 59.425 58.000 0.041 0.000 1.224 215 F CB -0.825 38.209 39.000 0.057 0.000 0.991 215 F HN -0.331 nan 8.300 nan 0.000 0.471 216 I N 0.595 121.154 120.570 -0.018 0.000 2.226 216 I HA -0.300 3.873 4.170 0.006 0.000 0.245 216 I C 2.304 178.381 176.117 -0.066 0.000 1.100 216 I CA 1.358 62.590 61.300 -0.115 0.000 1.374 216 I CB -1.673 36.333 38.000 0.011 0.000 1.057 216 I HN 0.341 nan 8.210 nan 0.000 0.413 217 Q N 0.404 120.225 119.800 0.034 0.000 2.030 217 Q HA -0.181 4.162 4.340 0.006 0.000 0.204 217 Q C 2.456 178.500 176.000 0.073 0.000 0.986 217 Q CA 2.219 58.076 55.803 0.090 0.000 0.843 217 Q CB -0.275 28.590 28.738 0.211 0.000 0.904 217 Q HN 0.423 nan 8.270 nan 0.000 0.420 218 S N 1.182 116.928 115.700 0.076 0.000 2.359 218 S HA -0.163 4.311 4.470 0.006 0.000 0.224 218 S C 1.891 176.490 174.600 -0.002 0.000 1.035 218 S CA 1.147 59.401 58.200 0.090 0.000 1.018 218 S CB -0.388 62.888 63.200 0.128 0.000 0.876 218 S HN 0.242 nan 8.310 nan 0.000 0.448 219 L N 1.554 122.678 121.223 -0.166 0.000 2.012 219 L HA -0.130 4.213 4.340 0.006 0.000 0.210 219 L C 2.260 179.098 176.870 -0.053 0.000 1.073 219 L CA 1.711 56.434 54.840 -0.196 0.000 0.748 219 L CB -0.960 40.818 42.059 -0.469 0.000 0.891 219 L HN 0.361 nan 8.230 nan 0.000 0.431 220 C N -0.742 118.528 119.300 -0.051 0.000 2.440 220 C HA -0.008 4.455 4.460 0.006 0.000 0.278 220 C C 2.974 177.970 174.990 0.011 0.000 1.295 220 C CA 0.460 59.468 59.018 -0.017 0.000 1.738 220 C CB -1.620 26.110 27.740 -0.018 0.000 1.987 220 C HN 0.722 nan 8.230 nan 0.000 0.492 221 A N -0.055 122.782 122.820 0.030 0.000 1.877 221 A HA -0.189 4.135 4.320 0.006 0.000 0.216 221 A C 2.047 179.662 177.584 0.051 0.000 1.186 221 A CA 1.922 53.980 52.037 0.036 0.000 0.620 221 A CB -0.584 18.451 19.000 0.058 0.000 0.822 221 A HN 0.431 nan 8.150 nan 0.000 0.443 222 M N -0.380 119.285 119.600 0.109 0.000 2.159 222 M HA 0.006 4.489 4.480 0.006 0.000 0.263 222 M C 1.967 178.408 176.300 0.235 0.000 1.063 222 M CA 1.185 56.619 55.300 0.224 0.000 1.110 222 M CB -0.804 31.936 32.600 0.233 0.000 1.374 222 M HN 0.399 nan 8.290 nan 0.000 0.411 223 L N -0.853 120.462 121.223 0.154 0.000 2.027 223 L HA -0.245 4.099 4.340 0.006 0.000 0.206 223 L C 2.419 179.336 176.870 0.078 0.000 1.074 223 L CA 1.421 56.348 54.840 0.146 0.000 0.745 223 L CB -0.681 41.414 42.059 0.059 0.000 0.898 223 L HN 0.296 nan 8.230 nan 0.000 0.433 224 K N -0.201 120.210 120.400 0.019 0.000 2.152 224 K HA -0.253 4.071 4.320 0.006 0.000 0.206 224 K C 2.115 178.683 176.600 -0.052 0.000 1.048 224 K CA 1.551 57.828 56.287 -0.017 0.000 0.933 224 K CB 0.029 32.513 32.500 -0.027 0.000 0.721 224 K HN 0.328 nan 8.250 nan 0.000 0.447 225 Q N -1.284 118.450 119.800 -0.110 0.000 2.250 225 Q HA -0.058 4.286 4.340 0.006 0.000 0.200 225 Q C 0.515 176.245 176.000 -0.451 0.000 0.941 225 Q CA 0.892 56.490 55.803 -0.341 0.000 0.872 225 Q CB 0.406 28.814 28.738 -0.551 0.000 0.965 225 Q HN 0.402 nan 8.270 nan 0.000 0.480 226 Y N -2.426 117.936 120.300 0.104 0.000 2.527 226 Y HA 0.378 4.932 4.550 0.007 0.000 0.247 226 Y C 1.480 177.502 175.900 0.204 0.000 1.138 226 Y CA 0.097 58.282 58.100 0.142 0.000 1.228 226 Y CB 0.267 38.817 38.460 0.149 0.000 1.252 226 Y HN 0.071 nan 8.280 nan 0.000 0.531 227 A N 0.563 123.575 122.820 0.320 0.000 2.070 227 A HA -0.186 4.137 4.320 0.006 0.000 0.220 227 A C 1.541 179.360 177.584 0.392 0.000 1.159 227 A CA 1.981 54.237 52.037 0.365 0.000 0.656 227 A CB -0.547 18.585 19.000 0.219 0.000 0.800 227 A HN 0.458 nan 8.150 nan 0.000 0.453 228 D N -0.927 119.645 120.400 0.286 0.000 2.319 228 D HA 0.013 4.657 4.640 0.006 0.000 0.230 228 D C 0.785 177.180 176.300 0.159 0.000 1.094 228 D CA 0.824 54.968 54.000 0.240 0.000 0.856 228 D CB -0.144 40.713 40.800 0.095 0.000 0.915 228 D HN 0.716 nan 8.370 nan 0.000 0.517 229 K N -1.560 119.044 120.400 0.340 0.000 2.350 229 K HA 0.154 4.477 4.320 0.006 0.000 0.160 229 K C 0.091 176.970 176.600 0.464 0.000 1.946 229 K CA -0.415 56.015 56.287 0.237 0.000 1.138 229 K CB 0.183 32.735 32.500 0.086 0.000 1.916 229 K HN -0.031 nan 8.250 nan 0.000 0.522 230 L N 2.677 124.168 121.223 0.448 0.000 2.343 230 L HA 0.363 4.707 4.340 0.006 0.000 0.275 230 L C 0.235 177.269 176.870 0.273 0.000 1.056 230 L CA -0.839 54.201 54.840 0.333 0.000 0.804 230 L CB 1.582 43.771 42.059 0.217 0.000 1.203 230 L HN 0.234 nan 8.230 nan 0.000 0.440 231 E N 1.202 121.427 120.200 0.042 0.000 2.390 231 E HA -0.080 4.273 4.350 0.006 0.000 0.261 231 E C 0.476 176.989 176.600 -0.146 0.000 1.076 231 E CA -0.092 56.048 56.400 -0.435 0.000 0.905 231 E CB 0.834 30.107 29.700 -0.711 0.000 0.984 231 E HN 0.406 nan 8.360 nan 0.000 0.427 232 F N 3.792 123.498 119.950 -0.405 0.000 2.065 232 F HA -0.274 4.256 4.527 0.005 0.000 0.298 232 F C 2.054 177.817 175.800 -0.062 0.000 1.112 232 F CA 1.540 59.426 58.000 -0.190 0.000 1.212 232 F CB -0.207 38.627 39.000 -0.277 0.000 0.975 232 F HN 0.477 nan 8.300 nan 0.000 0.476 233 M N -0.493 119.044 119.600 -0.104 0.000 2.106 233 M HA -0.272 4.212 4.480 0.006 0.000 0.259 233 M C 2.325 178.641 176.300 0.027 0.000 1.068 233 M CA 1.807 57.048 55.300 -0.098 0.000 1.100 233 M CB -1.849 30.746 32.600 -0.010 0.000 1.351 233 M HN 0.366 nan 8.290 nan 0.000 0.404 234 H N -0.988 118.019 119.070 -0.104 0.000 2.462 234 H HA 0.021 4.580 4.556 0.005 0.000 0.292 234 H C 2.206 177.477 175.328 -0.095 0.000 1.049 234 H CA 0.734 56.731 56.048 -0.085 0.000 1.334 234 H CB 0.274 29.999 29.762 -0.061 0.000 1.404 234 H HN 0.332 nan 8.280 nan 0.000 0.544 235 I N 0.716 121.325 120.570 0.065 0.000 2.286 235 I HA -0.236 3.938 4.170 0.006 0.000 0.245 235 I C 2.044 178.150 176.117 -0.018 0.000 1.104 235 I CA 0.850 62.188 61.300 0.063 0.000 1.397 235 I CB -0.045 38.099 38.000 0.239 0.000 1.072 235 I HN 0.219 nan 8.210 nan 0.000 0.417 236 L N 0.036 121.160 121.223 -0.166 0.000 2.201 236 L HA -0.157 4.187 4.340 0.006 0.000 0.212 236 L C 2.479 179.331 176.870 -0.030 0.000 1.105 236 L CA 1.131 55.882 54.840 -0.148 0.000 0.775 236 L CB -0.815 41.057 42.059 -0.311 0.000 0.913 236 L HN 0.253 nan 8.230 nan 0.000 0.440 237 T N -0.754 113.775 114.554 -0.042 0.000 2.821 237 T HA -0.106 4.247 4.350 0.006 0.000 0.267 237 T C 2.014 176.707 174.700 -0.013 0.000 1.046 237 T CA 0.936 63.017 62.100 -0.032 0.000 1.139 237 T CB -0.078 68.743 68.868 -0.079 0.000 0.871 237 T HN 0.303 nan 8.240 nan 0.000 0.454 238 R N 0.519 121.008 120.500 -0.018 0.000 2.115 238 R HA 0.035 4.379 4.340 0.006 0.000 0.226 238 R C 2.399 178.742 176.300 0.072 0.000 1.100 238 R CA 0.733 56.837 56.100 0.006 0.000 0.980 238 R CB -0.634 29.648 30.300 -0.029 0.000 0.875 238 R HN 0.281 nan 8.270 nan 0.000 0.445 239 V N 1.804 121.770 119.914 0.086 0.000 2.427 239 V HA -0.207 3.917 4.120 0.006 0.000 0.248 239 V C 1.717 177.914 176.094 0.171 0.000 1.051 239 V CA 1.587 63.966 62.300 0.131 0.000 1.048 239 V CB -0.520 31.375 31.823 0.119 0.000 0.666 239 V HN 0.270 nan 8.190 nan 0.000 0.456 240 N N 0.380 119.161 118.700 0.136 0.000 2.043 240 N HA -0.192 4.551 4.740 0.006 0.000 0.193 240 N C 1.968 177.538 175.510 0.101 0.000 1.037 240 N CA 1.721 54.843 53.050 0.119 0.000 0.851 240 N CB -0.415 38.110 38.487 0.064 0.000 1.027 240 N HN 0.393 nan 8.380 nan 0.000 0.422 241 R N 1.041 121.583 120.500 0.071 0.000 2.081 241 R HA -0.077 4.266 4.340 0.006 0.000 0.235 241 R C 2.077 178.429 176.300 0.087 0.000 1.131 241 R CA 1.486 57.621 56.100 0.059 0.000 0.960 241 R CB -0.062 30.256 30.300 0.031 0.000 0.856 241 R HN 0.155 nan 8.270 nan 0.000 0.436 242 K N -0.210 120.261 120.400 0.119 0.000 2.002 242 K HA -0.108 4.216 4.320 0.006 0.000 0.209 242 K C 1.878 178.629 176.600 0.252 0.000 1.048 242 K CA 1.691 58.072 56.287 0.157 0.000 0.930 242 K CB -0.020 32.589 32.500 0.182 0.000 0.714 242 K HN 0.063 nan 8.250 nan 0.000 0.438 243 V N 1.255 121.330 119.914 0.269 0.000 2.343 243 V HA -0.256 3.868 4.120 0.006 0.000 0.247 243 V C 2.397 178.639 176.094 0.246 0.000 1.051 243 V CA 2.073 64.550 62.300 0.296 0.000 1.036 243 V CB -0.691 31.279 31.823 0.244 0.000 0.654 243 V HN 0.509 nan 8.190 nan 0.000 0.451 244 A N 0.345 123.262 122.820 0.162 0.000 1.969 244 A HA -0.175 4.149 4.320 0.006 0.000 0.218 244 A C 2.413 180.034 177.584 0.061 0.000 1.169 244 A CA 2.345 54.444 52.037 0.104 0.000 0.635 244 A CB -0.620 18.420 19.000 0.066 0.000 0.810 244 A HN 0.651 nan 8.150 nan 0.000 0.445 245 T N -3.510 111.076 114.554 0.053 0.000 3.034 245 T HA 0.142 4.496 4.350 0.006 0.000 0.248 245 T C 1.289 175.954 174.700 -0.059 0.000 1.040 245 T CA 0.944 63.043 62.100 -0.002 0.000 1.107 245 T CB -0.056 68.810 68.868 -0.003 0.000 0.932 245 T HN 0.474 nan 8.240 nan 0.000 0.474 246 E N -0.125 120.032 120.200 -0.072 0.000 2.474 246 E HA 0.335 4.689 4.350 0.006 0.000 0.195 246 E C -0.937 175.305 176.600 -0.597 0.000 1.039 246 E CA -0.204 56.025 56.400 -0.284 0.000 0.881 246 E CB 0.254 29.767 29.700 -0.312 0.000 0.970 246 E HN 0.468 nan 8.360 nan 0.000 0.486 247 F N 0.668 120.374 119.950 -0.407 0.000 2.520 247 F HA 0.423 4.954 4.527 0.006 0.000 0.322 247 F C -0.119 175.250 175.800 -0.718 0.000 1.103 247 F CA -0.864 56.646 58.000 -0.816 0.000 0.926 247 F CB 2.057 40.230 39.000 -1.378 0.000 1.154 247 F HN -0.263 nan 8.300 nan 0.000 0.453 248 E N 1.181 121.077 120.200 -0.507 0.000 2.321 248 E HA 0.376 4.730 4.350 0.006 0.000 0.281 248 E C -1.259 175.269 176.600 -0.120 0.000 0.910 248 E CA -0.673 55.577 56.400 -0.251 0.000 0.770 248 E CB 1.607 31.201 29.700 -0.177 0.000 1.225 248 E HN 0.597 nan 8.360 nan 0.000 0.417 249 S N 3.225 118.891 115.700 -0.056 0.000 2.576 249 S HA 0.346 4.820 4.470 0.006 0.000 0.276 249 S C -0.413 174.156 174.600 -0.050 0.000 1.339 249 S CA -0.535 57.629 58.200 -0.060 0.000 1.039 249 S CB 0.455 63.199 63.200 -0.761 0.000 0.902 249 S HN 0.440 nan 8.310 nan 0.000 0.516 250 F N 2.357 122.314 119.950 0.011 0.000 2.460 250 F HA 0.629 5.159 4.527 0.006 0.000 0.341 250 F C -0.213 175.647 175.800 0.100 0.000 1.130 250 F CA -0.194 57.890 58.000 0.141 0.000 0.962 250 F CB 1.615 40.664 39.000 0.082 0.000 1.171 250 F HN 0.799 nan 8.300 nan 0.000 0.436 251 S N 4.578 120.107 115.700 -0.285 0.000 2.564 251 S HA 0.463 4.936 4.470 0.006 0.000 0.274 251 S C 0.093 174.437 174.600 -0.426 0.000 1.124 251 S CA -0.531 57.492 58.200 -0.294 0.000 0.869 251 S CB 0.802 64.038 63.200 0.060 0.000 1.105 251 S HN 0.496 nan 8.310 nan 0.000 0.472 252 F N 1.321 121.184 119.950 -0.145 0.000 2.558 252 F HA 0.250 4.781 4.527 0.006 0.000 0.298 252 F C 1.344 177.099 175.800 -0.074 0.000 1.119 252 F CA 0.092 58.006 58.000 -0.143 0.000 1.451 252 F CB -0.047 38.926 39.000 -0.043 0.000 1.091 252 F HN 0.494 nan 8.300 nan 0.000 0.563 253 D N 0.431 120.920 120.400 0.149 0.000 2.411 253 D HA 0.302 4.945 4.640 0.006 0.000 0.225 253 D C 1.345 177.753 176.300 0.180 0.000 1.156 253 D CA 0.197 54.308 54.000 0.185 0.000 0.874 253 D CB 1.377 42.343 40.800 0.277 0.000 1.034 253 D HN 0.116 nan 8.370 nan 0.000 0.502 254 A N 3.424 126.306 122.820 0.103 0.000 1.971 254 A HA -0.257 4.066 4.320 0.006 0.000 0.222 254 A C 2.053 179.703 177.584 0.110 0.000 1.182 254 A CA 2.193 54.284 52.037 0.089 0.000 0.649 254 A CB -0.620 18.409 19.000 0.047 0.000 0.818 254 A HN 0.640 nan 8.150 nan 0.000 0.458 255 T N -0.986 113.625 114.554 0.094 0.000 2.720 255 T HA -0.124 4.229 4.350 0.006 0.000 0.268 255 T C 0.986 175.579 174.700 -0.180 0.000 1.037 255 T CA 1.641 63.700 62.100 -0.068 0.000 1.144 255 T CB -0.381 68.399 68.868 -0.147 0.000 0.864 255 T HN 0.476 nan 8.240 nan 0.000 0.444 256 F N 0.037 120.064 119.950 0.128 0.000 2.639 256 F HA 0.330 4.860 4.527 0.006 0.000 0.300 256 F C 0.720 176.570 175.800 0.083 0.000 1.109 256 F CA -0.867 57.259 58.000 0.210 0.000 1.335 256 F CB -0.284 38.886 39.000 0.283 0.000 1.014 256 F HN 0.157 nan 8.300 nan 0.000 0.537 257 H N 0.252 119.358 119.070 0.059 0.000 2.487 257 H HA 0.585 5.144 4.556 0.006 0.000 0.333 257 H C 0.769 176.052 175.328 -0.075 0.000 1.114 257 H CA -0.407 55.601 56.048 -0.067 0.000 1.310 257 H CB 1.285 30.985 29.762 -0.103 0.000 1.462 257 H HN 0.150 nan 8.280 nan 0.000 0.516 258 A N 2.823 125.067 122.820 -0.959 0.000 2.860 258 A HA -0.185 4.139 4.320 0.006 0.000 0.267 258 A C -0.076 177.338 177.584 -0.283 0.000 1.421 258 A CA 0.852 52.531 52.037 -0.596 0.000 0.831 258 A CB -2.102 16.626 19.000 -0.453 0.000 1.041 258 A HN 0.512 nan 8.150 nan 0.000 0.623 259 K N 0.427 120.645 120.400 -0.303 0.000 2.098 259 K HA 0.614 4.937 4.320 0.006 0.000 0.261 259 K C 0.456 176.983 176.600 -0.121 0.000 0.987 259 K CA -0.298 55.884 56.287 -0.176 0.000 0.916 259 K CB 0.846 33.282 32.500 -0.108 0.000 1.039 259 K HN 0.411 nan 8.250 nan 0.000 0.455 260 K N 1.202 121.629 120.400 0.044 0.000 2.245 260 K HA 0.388 4.711 4.320 0.006 0.000 0.234 260 K C -0.452 176.311 176.600 0.272 0.000 1.021 260 K CA -0.743 55.626 56.287 0.136 0.000 0.898 260 K CB 1.518 34.060 32.500 0.071 0.000 1.163 260 K HN 0.590 nan 8.250 nan 0.000 0.459 261 Q N 0.624 120.611 119.800 0.310 0.000 2.353 261 Q HA 0.516 4.860 4.340 0.006 0.000 0.275 261 Q C -1.933 174.172 176.000 0.174 0.000 1.029 261 Q CA -0.731 55.251 55.803 0.298 0.000 0.848 261 Q CB 1.947 30.997 28.738 0.520 0.000 1.390 261 Q HN 0.501 nan 8.270 nan 0.000 0.401 262 I N 4.055 124.661 120.570 0.060 0.000 2.499 262 I HA 0.564 4.738 4.170 0.006 0.000 0.288 262 I C -2.774 173.335 176.117 -0.013 0.000 1.048 262 I CA -2.212 59.103 61.300 0.025 0.000 1.062 262 I CB 2.154 40.133 38.000 -0.036 0.000 1.238 262 I HN 0.534 nan 8.210 nan 0.000 0.426 263 P HA 0.216 nan 4.420 nan 0.000 0.274 263 P C -1.386 175.877 177.300 -0.061 0.000 1.260 263 P CA -0.439 62.597 63.100 -0.107 0.000 0.793 263 P CB 0.503 32.171 31.700 -0.054 0.000 1.048 264 C N 2.177 121.442 119.300 -0.058 0.000 2.478 264 C HA 0.514 4.978 4.460 0.006 0.000 0.334 264 C C -0.557 174.509 174.990 0.126 0.000 1.106 264 C CA -0.597 58.439 59.018 0.030 0.000 1.363 264 C CB -1.486 26.256 27.740 0.003 0.000 1.941 264 C HN 0.381 nan 8.230 nan 0.000 0.436 265 I N 6.182 126.808 120.570 0.093 0.000 2.337 265 I HA 0.335 4.509 4.170 0.006 0.000 0.291 265 I C -0.144 176.060 176.117 0.145 0.000 1.046 265 I CA -0.005 61.358 61.300 0.106 0.000 1.324 265 I CB 1.081 39.105 38.000 0.040 0.000 1.409 265 I HN 0.298 nan 8.210 nan 0.000 0.494 266 V N 5.588 125.635 119.914 0.223 0.000 2.326 266 V HA 0.248 4.371 4.120 0.006 0.000 0.281 266 V C 0.074 176.323 176.094 0.259 0.000 1.015 266 V CA -0.321 62.133 62.300 0.258 0.000 0.823 266 V CB 1.338 33.383 31.823 0.371 0.000 1.009 266 V HN 0.789 nan 8.190 nan 0.000 0.436 267 S N 5.052 120.854 115.700 0.170 0.000 2.449 267 S HA 0.661 5.134 4.470 0.006 0.000 0.310 267 S C -0.013 174.670 174.600 0.137 0.000 1.096 267 S CA -0.557 57.725 58.200 0.137 0.000 1.095 267 S CB 1.236 64.482 63.200 0.077 0.000 1.007 267 S HN 0.687 nan 8.310 nan 0.000 0.474 268 M N 5.110 124.801 119.600 0.152 0.000 2.589 268 M HA 0.438 4.921 4.480 0.006 0.000 0.344 268 M C -0.872 175.490 176.300 0.104 0.000 1.168 268 M CA 0.022 55.411 55.300 0.148 0.000 0.956 268 M CB 0.274 33.010 32.600 0.227 0.000 1.370 268 M HN 0.539 nan 8.290 nan 0.000 0.518 269 L N -0.286 120.976 121.223 0.065 0.000 2.417 269 L HA 0.295 4.639 4.340 0.006 0.000 0.268 269 L C 1.346 178.228 176.870 0.019 0.000 1.158 269 L CA -0.100 54.754 54.840 0.023 0.000 0.819 269 L CB 0.879 42.938 42.059 0.000 0.000 1.112 269 L HN 0.350 nan 8.230 nan 0.000 0.458 270 T N -2.466 112.090 114.554 0.004 0.000 3.023 270 T HA 0.274 4.627 4.350 0.006 0.000 0.253 270 T C 0.431 175.128 174.700 -0.005 0.000 1.038 270 T CA -0.148 61.956 62.100 0.006 0.000 0.962 270 T CB 0.269 69.143 68.868 0.010 0.000 1.018 270 T HN 0.512 nan 8.240 nan 0.000 0.521 271 K N 0.553 120.940 120.400 -0.022 0.000 2.430 271 K HA 0.501 4.824 4.320 0.006 0.000 0.268 271 K C -1.113 175.448 176.600 -0.065 0.000 1.043 271 K CA -0.980 55.290 56.287 -0.029 0.000 0.899 271 K CB 1.878 34.362 32.500 -0.026 0.000 1.472 271 K HN 0.128 nan 8.250 nan 0.000 0.451 272 E N 1.023 121.179 120.200 -0.073 0.000 2.343 272 E HA 0.252 4.606 4.350 0.006 0.000 0.269 272 E C -0.862 175.561 176.600 -0.295 0.000 1.047 272 E CA -0.430 55.853 56.400 -0.195 0.000 0.874 272 E CB 1.110 30.726 29.700 -0.139 0.000 1.033 272 E HN 0.197 nan 8.360 nan 0.000 0.409 273 L N 3.831 124.751 121.223 -0.505 0.000 2.316 273 L HA 0.362 4.705 4.340 0.006 0.000 0.280 273 L C -1.604 174.741 176.870 -0.875 0.000 1.006 273 L CA -0.663 53.849 54.840 -0.547 0.000 0.836 273 L CB 0.408 42.217 42.059 -0.417 0.000 1.221 273 L HN 0.579 nan 8.230 nan 0.000 0.418 274 Y N 3.460 123.419 120.300 -0.568 0.000 2.393 274 Y HA 0.301 4.854 4.550 0.005 0.000 0.341 274 Y C 0.203 175.648 175.900 -0.758 0.000 0.988 274 Y CA -0.501 57.162 58.100 -0.729 0.000 1.078 274 Y CB 1.561 39.472 38.460 -0.916 0.000 1.203 274 Y HN 0.421 nan 8.280 nan 0.000 0.453 275 F N 0.764 120.562 119.950 -0.254 0.000 2.797 275 F HA 0.073 4.604 4.527 0.007 0.000 0.302 275 F C 0.284 175.918 175.800 -0.277 0.000 1.130 275 F CA -0.738 57.134 58.000 -0.214 0.000 1.387 275 F CB -0.575 38.348 39.000 -0.128 0.000 1.107 275 F HN 0.442 nan 8.300 nan 0.000 0.577 276 Y N -2.089 118.179 120.300 -0.054 0.000 2.565 276 Y HA 0.618 5.172 4.550 0.006 0.000 0.325 276 Y C 0.014 175.649 175.900 -0.443 0.000 1.221 276 Y CA -1.985 55.934 58.100 -0.302 0.000 1.316 276 Y CB 0.050 38.463 38.460 -0.078 0.000 1.404 276 Y HN -0.136 nan 8.280 nan 0.000 0.527 277 H N -0.233 119.068 119.070 0.384 0.000 2.569 277 H HA 0.251 4.811 4.556 0.006 0.000 0.357 277 H C 0.071 175.642 175.328 0.405 0.000 1.153 277 H CA -0.217 55.965 56.048 0.224 0.000 1.193 277 H CB 1.026 30.799 29.762 0.020 0.000 1.602 277 H HN 1.043 nan 8.280 nan 0.000 0.523 278 H N 0.000 119.203 119.070 0.222 0.000 2.539 278 H HA 0.000 4.559 4.556 0.006 0.000 0.296 278 H CA 0.000 56.121 56.048 0.121 0.000 1.023 278 H CB 0.000 29.810 29.762 0.081 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496