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 3gjr_1_D 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 0.000 176.609 176.600 0.014 0.000 0.988 186 K CA 0.000 56.294 56.287 0.011 0.000 0.838 186 K CB 0.000 32.507 32.500 0.012 0.000 1.064 187 I N -2.017 118.564 120.570 0.019 0.000 2.934 187 I HA 0.680 5.036 4.170 0.310 0.000 0.306 187 I C -2.584 173.554 176.117 0.036 0.000 1.110 187 I CA -2.430 58.886 61.300 0.026 0.000 1.019 187 I CB 1.709 39.724 38.000 0.025 0.000 1.227 187 I HN 0.296 nan 8.210 nan 0.000 0.434 188 P HA 0.149 nan 4.420 nan 0.000 0.271 188 P C 0.892 178.238 177.300 0.076 0.000 1.218 188 P CA -0.626 62.505 63.100 0.053 0.000 0.780 188 P CB 1.161 32.894 31.700 0.055 0.000 0.901 189 V N -0.813 119.145 119.914 0.073 0.000 2.970 189 V HA -0.062 4.244 4.120 0.310 0.000 0.260 189 V C 1.133 177.323 176.094 0.160 0.000 1.100 189 V CA 1.379 63.740 62.300 0.102 0.000 1.122 189 V CB -0.810 31.056 31.823 0.071 0.000 0.721 189 V HN 0.399 nan 8.190 nan 0.000 0.483 190 E N 1.008 121.281 120.200 0.121 0.000 2.474 190 E HA 0.408 4.945 4.350 0.310 0.000 0.195 190 E C 1.116 177.878 176.600 0.271 0.000 1.039 190 E CA 0.593 57.060 56.400 0.111 0.000 0.881 190 E CB 0.718 30.425 29.700 0.012 0.000 0.970 190 E HN 0.772 nan 8.360 nan 0.000 0.486 191 A N 1.300 124.265 122.820 0.241 0.000 2.296 191 A HA 0.161 4.667 4.320 0.310 0.000 0.264 191 A C 0.306 178.028 177.584 0.229 0.000 1.097 191 A CA -0.123 52.038 52.037 0.207 0.000 0.811 191 A CB 0.247 19.313 19.000 0.110 0.000 1.072 191 A HN 0.206 nan 8.150 nan 0.000 0.495 192 D N -1.877 118.595 120.400 0.120 0.000 2.945 192 D HA -0.158 4.669 4.640 0.310 0.000 0.225 192 D C -0.745 175.496 176.300 -0.098 0.000 1.158 192 D CA 1.414 55.411 54.000 -0.005 0.000 0.805 192 D CB -1.505 39.246 40.800 -0.081 0.000 1.098 192 D HN 0.369 nan 8.370 nan 0.000 0.426 193 F N -0.056 119.885 119.950 -0.016 0.000 2.470 193 F HA 0.649 5.361 4.527 0.309 0.000 0.329 193 F C 0.505 176.246 175.800 -0.099 0.000 1.072 193 F CA -0.766 57.168 58.000 -0.111 0.000 0.989 193 F CB 1.736 40.701 39.000 -0.057 0.000 1.193 193 F HN -0.123 nan 8.300 nan 0.000 0.481 194 L N 3.706 124.884 121.223 -0.075 0.000 2.528 194 L HA 0.429 4.955 4.340 0.310 0.000 0.267 194 L C -1.906 174.893 176.870 -0.118 0.000 0.961 194 L CA -0.595 54.262 54.840 0.030 0.000 0.866 194 L CB 1.158 43.280 42.059 0.105 0.000 1.248 194 L HN 0.528 nan 8.230 nan 0.000 0.404 195 Y N 3.601 123.961 120.300 0.098 0.000 2.369 195 Y HA 0.572 5.307 4.550 0.309 0.000 0.337 195 Y C 0.515 176.350 175.900 -0.107 0.000 0.961 195 Y CA -0.776 57.270 58.100 -0.089 0.000 1.186 195 Y CB 1.719 40.068 38.460 -0.184 0.000 1.139 195 Y HN 0.568 nan 8.280 nan 0.000 0.494 196 A N 4.578 127.413 122.820 0.026 0.000 2.582 196 A HA 0.505 5.011 4.320 0.310 0.000 0.336 196 A C -1.208 176.354 177.584 -0.038 0.000 1.445 196 A CA -0.519 51.590 52.037 0.120 0.000 0.997 196 A CB -0.688 18.494 19.000 0.303 0.000 1.148 196 A HN 0.693 nan 8.150 nan 0.000 0.514 197 Y N 1.321 121.585 120.300 -0.059 0.000 2.309 197 Y HA 0.188 4.923 4.550 0.307 0.000 0.327 197 Y C 1.905 177.363 175.900 -0.737 0.000 1.172 197 Y CA 0.636 58.586 58.100 -0.251 0.000 1.280 197 Y CB 1.320 39.697 38.460 -0.138 0.000 1.234 197 Y HN 0.782 nan 8.280 nan 0.000 0.512 198 S N -0.282 114.945 115.700 -0.787 0.000 2.428 198 S HA -0.038 4.618 4.470 0.310 0.000 0.230 198 S C 0.748 175.078 174.600 -0.450 0.000 1.014 198 S CA 1.039 58.498 58.200 -1.237 0.000 0.957 198 S CB -0.068 62.828 63.200 -0.506 0.000 0.784 198 S HN 0.699 nan 8.310 nan 0.000 0.499 199 T N -0.071 114.358 114.554 -0.208 0.000 2.812 199 T HA 0.666 5.202 4.350 0.310 0.000 0.294 199 T C -0.974 173.677 174.700 -0.082 0.000 1.159 199 T CA -0.260 61.790 62.100 -0.084 0.000 1.008 199 T CB 1.381 70.245 68.868 -0.007 0.000 1.289 199 T HN 0.476 nan 8.240 nan 0.000 0.514 200 A N 2.360 125.130 122.820 -0.082 0.000 2.386 200 A HA 0.654 5.160 4.320 0.310 0.000 0.248 200 A C -2.443 175.147 177.584 0.009 0.000 1.082 200 A CA -1.128 50.854 52.037 -0.092 0.000 0.789 200 A CB -0.660 18.204 19.000 -0.225 0.000 1.025 200 A HN 0.648 nan 8.150 nan 0.000 0.490 201 P HA 0.193 nan 4.420 nan 0.000 0.264 201 P C 1.045 178.387 177.300 0.070 0.000 1.183 201 P CA 2.013 65.073 63.100 -0.067 0.000 0.763 201 P CB 0.461 32.101 31.700 -0.099 0.000 0.807 202 G N 0.733 109.513 108.800 -0.034 0.000 2.189 202 G HA2 -0.286 3.860 3.960 0.310 0.000 0.267 202 G HA3 -0.286 3.860 3.960 0.310 0.000 0.267 202 G C -0.133 174.669 174.900 -0.163 0.000 0.975 202 G CA -0.034 45.006 45.100 -0.100 0.000 0.644 202 G HN 0.443 nan 8.290 nan 0.000 0.537 203 Y N -1.170 119.083 120.300 -0.078 0.000 2.488 203 Y HA 0.690 5.425 4.550 0.309 0.000 0.325 203 Y C 0.807 176.666 175.900 -0.069 0.000 1.204 203 Y CA -1.340 56.743 58.100 -0.028 0.000 1.229 203 Y CB 0.627 39.099 38.460 0.020 0.000 1.274 203 Y HN 0.121 nan 8.280 nan 0.000 0.493 204 Y N 0.168 120.490 120.300 0.038 0.000 2.330 204 Y HA 0.245 4.979 4.550 0.307 0.000 0.341 204 Y C 0.394 176.189 175.900 -0.175 0.000 1.278 204 Y CA 0.626 58.625 58.100 -0.168 0.000 1.453 204 Y CB 0.976 39.218 38.460 -0.364 0.000 1.342 204 Y HN 0.398 nan 8.280 nan 0.000 0.590 205 S N 3.103 118.724 115.700 -0.132 0.000 2.774 205 S HA 0.320 4.976 4.470 0.310 0.000 0.297 205 S C -1.609 172.829 174.600 -0.271 0.000 1.143 205 S CA -0.756 57.368 58.200 -0.126 0.000 1.090 205 S CB -0.056 63.087 63.200 -0.094 0.000 1.019 205 S HN 0.534 nan 8.310 nan 0.000 0.482 206 W N 3.811 124.865 121.300 -0.409 0.000 2.216 206 W HA 0.489 5.330 4.660 0.302 0.000 0.326 206 W C 0.907 176.996 176.519 -0.717 0.000 1.319 206 W CA -0.429 56.450 57.345 -0.778 0.000 1.213 206 W CB 0.405 28.751 29.460 -1.857 0.000 1.171 206 W HN 0.527 nan 8.180 nan 0.000 0.557 207 R N 3.402 123.789 120.500 -0.189 0.000 2.532 207 R HA 0.230 4.756 4.340 0.310 0.000 0.297 207 R C -0.925 175.437 176.300 0.102 0.000 0.984 207 R CA -0.731 55.346 56.100 -0.038 0.000 0.884 207 R CB 1.001 31.300 30.300 -0.003 0.000 1.182 207 R HN 0.527 nan 8.270 nan 0.000 0.442 208 N N 2.223 121.050 118.700 0.212 0.000 2.422 208 N HA -0.006 4.920 4.740 0.310 0.000 0.266 208 N C 0.352 175.968 175.510 0.176 0.000 1.007 208 N CA -0.040 53.167 53.050 0.263 0.000 0.941 208 N CB 1.773 40.492 38.487 0.387 0.000 1.115 208 N HN 0.760 nan 8.380 nan 0.000 0.492 209 S N 2.907 118.690 115.700 0.139 0.000 2.584 209 S HA -0.105 4.551 4.470 0.310 0.000 0.240 209 S C 1.312 175.969 174.600 0.096 0.000 0.975 209 S CA 0.828 59.089 58.200 0.102 0.000 0.949 209 S CB 0.095 63.346 63.200 0.084 0.000 0.761 209 S HN 0.739 nan 8.310 nan 0.000 0.536 210 K N 0.499 120.966 120.400 0.112 0.000 2.344 210 K HA 0.110 4.616 4.320 0.310 0.000 0.200 210 K C 0.539 177.200 176.600 0.100 0.000 1.132 210 K CA 0.715 57.059 56.287 0.094 0.000 0.935 210 K CB 0.380 32.931 32.500 0.085 0.000 1.089 210 K HN 0.238 nan 8.250 nan 0.000 0.496 211 D N 0.232 120.714 120.400 0.136 0.000 2.407 211 D HA 0.154 4.980 4.640 0.310 0.000 0.208 211 D C 0.735 177.131 176.300 0.161 0.000 1.083 211 D CA 0.788 54.875 54.000 0.145 0.000 0.844 211 D CB 1.247 42.154 40.800 0.178 0.000 0.967 211 D HN 0.440 nan 8.370 nan 0.000 0.506 212 G N 1.447 110.345 108.800 0.165 0.000 2.610 212 G HA2 -0.174 3.972 3.960 0.310 0.000 0.304 212 G HA3 -0.174 3.972 3.960 0.310 0.000 0.304 212 G C -0.097 174.924 174.900 0.201 0.000 1.309 212 G CA -0.310 44.881 45.100 0.152 0.000 0.906 212 G HN 0.300 nan 8.290 nan 0.000 0.521 213 S N -0.356 115.439 115.700 0.158 0.000 2.576 213 S HA 0.362 5.018 4.470 0.310 0.000 0.276 213 S C 1.196 175.932 174.600 0.226 0.000 1.339 213 S CA 0.630 58.921 58.200 0.151 0.000 1.039 213 S CB 0.831 64.101 63.200 0.116 0.000 0.902 213 S HN 0.847 nan 8.310 nan 0.000 0.516 214 W N 1.471 122.726 121.300 -0.075 0.000 2.318 214 W HA -0.090 4.718 4.660 0.248 0.000 0.313 214 W C 1.996 178.319 176.519 -0.327 0.000 1.221 214 W CA 0.184 57.210 57.345 -0.531 0.000 1.266 214 W CB -1.563 27.438 29.460 -0.766 0.000 1.150 214 W HN 0.878 nan 8.180 nan 0.000 0.496 215 F N 0.924 120.891 119.950 0.028 0.000 2.051 215 F HA -0.199 4.509 4.527 0.302 0.000 0.296 215 F C 2.185 178.017 175.800 0.054 0.000 1.122 215 F CA 1.578 59.600 58.000 0.037 0.000 1.201 215 F CB -0.866 38.170 39.000 0.061 0.000 0.978 215 F HN -0.336 nan 8.300 nan 0.000 0.472 216 I N 0.532 121.087 120.570 -0.024 0.000 2.264 216 I HA -0.307 4.049 4.170 0.310 0.000 0.248 216 I C 2.415 178.482 176.117 -0.084 0.000 1.111 216 I CA 1.380 62.602 61.300 -0.129 0.000 1.382 216 I CB -1.575 36.441 38.000 0.025 0.000 1.060 216 I HN 0.401 nan 8.210 nan 0.000 0.418 217 Q N 0.584 120.393 119.800 0.016 0.000 2.061 217 Q HA -0.186 4.340 4.340 0.310 0.000 0.204 217 Q C 2.392 178.424 176.000 0.053 0.000 0.984 217 Q CA 2.446 58.296 55.803 0.078 0.000 0.846 217 Q CB 0.169 29.023 28.738 0.194 0.000 0.902 217 Q HN 0.448 nan 8.270 nan 0.000 0.421 218 S N 0.640 116.355 115.700 0.024 0.000 2.387 218 S HA -0.123 4.534 4.470 0.310 0.000 0.226 218 S C 1.761 176.327 174.600 -0.056 0.000 1.026 218 S CA 0.785 59.009 58.200 0.039 0.000 0.972 218 S CB -0.270 62.978 63.200 0.080 0.000 0.814 218 S HN 0.317 nan 8.310 nan 0.000 0.477 219 L N 1.804 122.885 121.223 -0.237 0.000 2.012 219 L HA -0.102 4.424 4.340 0.310 0.000 0.210 219 L C 2.264 179.078 176.870 -0.094 0.000 1.073 219 L CA 1.685 56.373 54.840 -0.253 0.000 0.748 219 L CB -1.008 40.735 42.059 -0.527 0.000 0.891 219 L HN 0.319 nan 8.230 nan 0.000 0.431 220 C N -0.403 118.846 119.300 -0.085 0.000 2.413 220 C HA -0.128 4.518 4.460 0.310 0.000 0.276 220 C C 3.003 177.983 174.990 -0.016 0.000 1.248 220 C CA 0.695 59.688 59.018 -0.042 0.000 1.742 220 C CB -1.701 26.021 27.740 -0.031 0.000 2.017 220 C HN 0.737 nan 8.230 nan 0.000 0.481 221 A N 0.074 122.894 122.820 0.000 0.000 1.873 221 A HA -0.147 4.360 4.320 0.310 0.000 0.215 221 A C 2.177 179.770 177.584 0.015 0.000 1.186 221 A CA 1.715 53.756 52.037 0.006 0.000 0.616 221 A CB -0.492 18.525 19.000 0.028 0.000 0.823 221 A HN 0.469 nan 8.150 nan 0.000 0.442 222 M N -0.344 119.296 119.600 0.067 0.000 2.117 222 M HA -0.065 4.601 4.480 0.310 0.000 0.262 222 M C 2.194 178.597 176.300 0.172 0.000 1.065 222 M CA 1.247 56.648 55.300 0.168 0.000 1.114 222 M CB -1.465 31.256 32.600 0.201 0.000 1.361 222 M HN 0.394 nan 8.290 nan 0.000 0.408 223 L N -0.266 121.027 121.223 0.116 0.000 1.994 223 L HA -0.254 4.272 4.340 0.310 0.000 0.208 223 L C 2.624 179.521 176.870 0.046 0.000 1.071 223 L CA 1.422 56.326 54.840 0.107 0.000 0.745 223 L CB -0.758 41.308 42.059 0.012 0.000 0.892 223 L HN 0.330 nan 8.230 nan 0.000 0.431 224 K N 0.052 120.448 120.400 -0.008 0.000 2.074 224 K HA -0.300 4.207 4.320 0.310 0.000 0.209 224 K C 2.170 178.725 176.600 -0.075 0.000 1.048 224 K CA 2.072 58.336 56.287 -0.039 0.000 0.926 224 K CB -0.058 32.414 32.500 -0.047 0.000 0.713 224 K HN 0.321 nan 8.250 nan 0.000 0.444 225 Q N -1.296 118.414 119.800 -0.149 0.000 2.250 225 Q HA -0.096 4.430 4.340 0.310 0.000 0.200 225 Q C 0.644 176.401 176.000 -0.405 0.000 0.941 225 Q CA 0.931 56.520 55.803 -0.357 0.000 0.872 225 Q CB 0.301 28.674 28.738 -0.608 0.000 0.965 225 Q HN 0.395 nan 8.270 nan 0.000 0.480 226 Y N -1.710 118.638 120.300 0.080 0.000 2.453 226 Y HA 0.438 5.173 4.550 0.308 0.000 0.247 226 Y C 1.643 177.655 175.900 0.187 0.000 1.124 226 Y CA 0.032 58.202 58.100 0.117 0.000 1.243 226 Y CB 0.276 38.815 38.460 0.132 0.000 1.213 226 Y HN 0.167 nan 8.280 nan 0.000 0.523 227 A N 0.536 123.548 122.820 0.320 0.000 2.225 227 A HA -0.160 4.346 4.320 0.310 0.000 0.215 227 A C 1.599 179.437 177.584 0.422 0.000 1.164 227 A CA 1.919 54.201 52.037 0.408 0.000 0.710 227 A CB -0.527 18.613 19.000 0.233 0.000 0.780 227 A HN 0.506 nan 8.150 nan 0.000 0.473 228 D N -0.911 119.614 120.400 0.208 0.000 2.369 228 D HA -0.020 4.806 4.640 0.310 0.000 0.211 228 D C 1.030 177.049 176.300 -0.469 0.000 1.077 228 D CA 0.805 54.777 54.000 -0.047 0.000 0.842 228 D CB -0.117 40.643 40.800 -0.067 0.000 0.947 228 D HN 0.677 nan 8.370 nan 0.000 0.509 229 K N -0.488 119.878 120.400 -0.057 0.000 2.589 229 K HA 0.247 4.753 4.320 0.310 0.000 0.218 229 K C 0.306 177.100 176.600 0.323 0.000 1.468 229 K CA -0.341 55.930 56.287 -0.026 0.000 1.002 229 K CB 0.781 33.307 32.500 0.043 0.000 1.200 229 K HN -0.019 nan 8.250 nan 0.000 0.614 230 L N 1.974 123.458 121.223 0.434 0.000 2.333 230 L HA 0.401 4.928 4.340 0.310 0.000 0.269 230 L C -0.100 176.985 176.870 0.358 0.000 1.010 230 L CA -1.070 54.002 54.840 0.387 0.000 0.818 230 L CB 1.944 44.146 42.059 0.238 0.000 1.306 230 L HN 0.120 nan 8.230 nan 0.000 0.430 231 E N 0.684 120.942 120.200 0.097 0.000 2.366 231 E HA -0.021 4.515 4.350 0.310 0.000 0.266 231 E C 0.454 176.966 176.600 -0.146 0.000 1.051 231 E CA -0.147 55.994 56.400 -0.431 0.000 0.884 231 E CB 0.960 30.247 29.700 -0.688 0.000 1.006 231 E HN 0.427 nan 8.360 nan 0.000 0.417 232 F N 4.012 123.743 119.950 -0.365 0.000 2.115 232 F HA -0.298 4.415 4.527 0.309 0.000 0.300 232 F C 1.955 177.722 175.800 -0.056 0.000 1.092 232 F CA 1.592 59.504 58.000 -0.148 0.000 1.245 232 F CB -0.097 38.753 39.000 -0.251 0.000 0.995 232 F HN 0.488 nan 8.300 nan 0.000 0.481 233 M N -0.688 118.809 119.600 -0.172 0.000 2.108 233 M HA -0.241 4.425 4.480 0.310 0.000 0.261 233 M C 2.279 178.563 176.300 -0.027 0.000 1.066 233 M CA 1.783 56.984 55.300 -0.165 0.000 1.107 233 M CB -1.835 30.697 32.600 -0.114 0.000 1.356 233 M HN 0.357 nan 8.290 nan 0.000 0.406 234 H N -0.980 118.034 119.070 -0.094 0.000 2.462 234 H HA 0.051 4.793 4.556 0.309 0.000 0.292 234 H C 2.162 177.437 175.328 -0.088 0.000 1.049 234 H CA 0.553 56.554 56.048 -0.078 0.000 1.334 234 H CB 0.294 30.023 29.762 -0.055 0.000 1.404 234 H HN 0.309 nan 8.280 nan 0.000 0.544 235 I N 0.610 121.218 120.570 0.063 0.000 2.333 235 I HA -0.215 4.141 4.170 0.310 0.000 0.246 235 I C 1.878 177.991 176.117 -0.006 0.000 1.106 235 I CA 0.874 62.218 61.300 0.074 0.000 1.411 235 I CB -0.003 38.135 38.000 0.229 0.000 1.082 235 I HN 0.247 nan 8.210 nan 0.000 0.420 236 L N 0.066 121.196 121.223 -0.155 0.000 2.376 236 L HA -0.118 4.408 4.340 0.310 0.000 0.219 236 L C 2.366 179.226 176.870 -0.017 0.000 1.133 236 L CA 0.980 55.736 54.840 -0.141 0.000 0.816 236 L CB -0.644 41.227 42.059 -0.313 0.000 0.933 236 L HN 0.251 nan 8.230 nan 0.000 0.449 237 T N -1.049 113.498 114.554 -0.011 0.000 2.896 237 T HA -0.046 4.490 4.350 0.310 0.000 0.263 237 T C 2.022 176.732 174.700 0.016 0.000 1.050 237 T CA 0.647 62.752 62.100 0.009 0.000 1.140 237 T CB 0.003 68.870 68.868 -0.003 0.000 0.877 237 T HN 0.263 nan 8.240 nan 0.000 0.457 238 R N 0.813 121.317 120.500 0.007 0.000 2.092 238 R HA 0.001 4.528 4.340 0.310 0.000 0.231 238 R C 2.450 178.798 176.300 0.080 0.000 1.119 238 R CA 0.820 56.936 56.100 0.028 0.000 0.970 238 R CB -0.991 29.317 30.300 0.014 0.000 0.864 238 R HN 0.292 nan 8.270 nan 0.000 0.440 239 V N 2.314 122.278 119.914 0.084 0.000 2.287 239 V HA -0.275 4.031 4.120 0.310 0.000 0.248 239 V C 1.941 178.123 176.094 0.146 0.000 1.053 239 V CA 1.855 64.220 62.300 0.108 0.000 1.027 239 V CB -0.617 31.258 31.823 0.087 0.000 0.646 239 V HN 0.291 nan 8.190 nan 0.000 0.447 240 N N 0.145 118.924 118.700 0.133 0.000 2.061 240 N HA -0.220 4.706 4.740 0.310 0.000 0.193 240 N C 1.986 177.559 175.510 0.106 0.000 1.030 240 N CA 1.909 55.034 53.050 0.126 0.000 0.856 240 N CB -0.470 38.066 38.487 0.081 0.000 1.023 240 N HN 0.456 nan 8.380 nan 0.000 0.424 241 R N 1.219 121.766 120.500 0.079 0.000 2.073 241 R HA -0.054 4.472 4.340 0.310 0.000 0.234 241 R C 2.145 178.501 176.300 0.093 0.000 1.134 241 R CA 1.393 57.532 56.100 0.066 0.000 0.952 241 R CB -0.067 30.257 30.300 0.039 0.000 0.850 241 R HN 0.149 nan 8.270 nan 0.000 0.433 242 K N -0.083 120.388 120.400 0.119 0.000 2.020 242 K HA -0.151 4.356 4.320 0.310 0.000 0.212 242 K C 1.870 178.625 176.600 0.259 0.000 1.050 242 K CA 1.965 58.349 56.287 0.160 0.000 0.929 242 K CB -0.094 32.513 32.500 0.179 0.000 0.714 242 K HN 0.082 nan 8.250 nan 0.000 0.443 243 V N 1.036 121.102 119.914 0.253 0.000 2.343 243 V HA -0.247 4.060 4.120 0.310 0.000 0.247 243 V C 2.385 178.621 176.094 0.237 0.000 1.051 243 V CA 2.030 64.484 62.300 0.256 0.000 1.036 243 V CB -0.664 31.278 31.823 0.198 0.000 0.654 243 V HN 0.505 nan 8.190 nan 0.000 0.451 244 A N 0.401 123.318 122.820 0.161 0.000 1.968 244 A HA -0.159 4.347 4.320 0.310 0.000 0.217 244 A C 2.417 180.039 177.584 0.063 0.000 1.169 244 A CA 2.271 54.371 52.037 0.106 0.000 0.638 244 A CB -0.593 18.450 19.000 0.071 0.000 0.812 244 A HN 0.641 nan 8.150 nan 0.000 0.446 245 T N -3.363 111.225 114.554 0.057 0.000 3.042 245 T HA 0.128 4.664 4.350 0.310 0.000 0.245 245 T C 1.345 176.007 174.700 -0.063 0.000 1.029 245 T CA 0.906 63.005 62.100 -0.001 0.000 1.120 245 T CB -0.131 68.735 68.868 -0.003 0.000 0.917 245 T HN 0.469 nan 8.240 nan 0.000 0.467 246 E N 0.027 120.185 120.200 -0.070 0.000 2.479 246 E HA 0.301 4.837 4.350 0.310 0.000 0.193 246 E C -0.911 175.293 176.600 -0.661 0.000 1.049 246 E CA -0.075 56.135 56.400 -0.316 0.000 0.870 246 E CB 0.145 29.629 29.700 -0.359 0.000 0.944 246 E HN 0.496 nan 8.360 nan 0.000 0.492 247 F N 0.465 120.169 119.950 -0.412 0.000 2.551 247 F HA 0.421 5.001 4.527 0.088 0.000 0.316 247 F C -0.140 175.222 175.800 -0.730 0.000 1.089 247 F CA -0.891 56.620 58.000 -0.815 0.000 0.915 247 F CB 2.110 40.308 39.000 -1.337 0.000 1.186 247 F HN -0.274 nan 8.300 nan 0.000 0.456 248 E N 1.277 121.127 120.200 -0.582 0.000 2.388 248 E HA 0.324 4.860 4.350 0.310 0.000 0.289 248 E C -1.299 175.198 176.600 -0.171 0.000 0.944 248 E CA -0.577 55.644 56.400 -0.299 0.000 0.792 248 E CB 1.642 31.226 29.700 -0.194 0.000 1.239 248 E HN 0.646 nan 8.360 nan 0.000 0.412 249 S N 3.033 118.664 115.700 -0.114 0.000 2.584 249 S HA 0.433 5.089 4.470 0.310 0.000 0.270 249 S C -0.354 174.220 174.600 -0.044 0.000 1.346 249 S CA -0.451 57.642 58.200 -0.178 0.000 1.018 249 S CB 0.565 63.173 63.200 -0.986 0.000 0.899 249 S HN 0.430 nan 8.310 nan 0.000 0.542 250 F N 1.202 121.127 119.950 -0.041 0.000 2.562 250 F HA 0.624 5.338 4.527 0.311 0.000 0.319 250 F C -0.433 175.412 175.800 0.075 0.000 1.154 250 F CA -0.120 57.947 58.000 0.111 0.000 0.931 250 F CB 1.813 40.844 39.000 0.050 0.000 1.198 250 F HN 0.884 nan 8.300 nan 0.000 0.444 251 S N 4.549 120.058 115.700 -0.318 0.000 2.550 251 S HA 0.463 5.119 4.470 0.310 0.000 0.270 251 S C -0.080 174.195 174.600 -0.540 0.000 1.145 251 S CA -0.533 57.461 58.200 -0.345 0.000 0.852 251 S CB 0.755 63.979 63.200 0.040 0.000 1.119 251 S HN 0.475 nan 8.310 nan 0.000 0.465 252 F N 1.307 121.164 119.950 -0.155 0.000 2.456 252 F HA 0.237 4.959 4.527 0.325 0.000 0.298 252 F C 1.394 177.138 175.800 -0.092 0.000 1.104 252 F CA 0.204 58.108 58.000 -0.160 0.000 1.435 252 F CB -0.082 38.885 39.000 -0.054 0.000 1.078 252 F HN 0.511 nan 8.300 nan 0.000 0.546 253 D N 0.564 121.038 120.400 0.123 0.000 2.352 253 D HA 0.263 5.089 4.640 0.310 0.000 0.245 253 D C 1.326 177.728 176.300 0.169 0.000 1.224 253 D CA 0.273 54.369 54.000 0.159 0.000 0.879 253 D CB 1.315 42.239 40.800 0.206 0.000 1.057 253 D HN 0.129 nan 8.370 nan 0.000 0.491 254 A N 3.425 126.312 122.820 0.112 0.000 1.997 254 A HA -0.230 4.276 4.320 0.310 0.000 0.221 254 A C 2.102 179.765 177.584 0.131 0.000 1.172 254 A CA 1.991 54.092 52.037 0.106 0.000 0.645 254 A CB -0.566 18.472 19.000 0.064 0.000 0.813 254 A HN 0.640 nan 8.150 nan 0.000 0.454 255 T N -1.018 113.622 114.554 0.143 0.000 2.759 255 T HA -0.126 4.410 4.350 0.310 0.000 0.269 255 T C 0.947 175.586 174.700 -0.102 0.000 1.042 255 T CA 1.688 63.802 62.100 0.022 0.000 1.140 255 T CB -0.359 68.540 68.868 0.051 0.000 0.864 255 T HN 0.489 nan 8.240 nan 0.000 0.455 256 F N -0.554 119.454 119.950 0.096 0.000 2.653 256 F HA 0.349 5.059 4.527 0.305 0.000 0.304 256 F C 0.767 176.646 175.800 0.131 0.000 1.092 256 F CA -1.031 57.082 58.000 0.188 0.000 1.279 256 F CB -0.252 38.895 39.000 0.245 0.000 1.044 256 F HN 0.132 nan 8.300 nan 0.000 0.564 257 H N 0.630 119.757 119.070 0.095 0.000 2.551 257 H HA 0.533 5.273 4.556 0.308 0.000 0.358 257 H C 0.871 176.165 175.328 -0.056 0.000 1.151 257 H CA -0.382 55.632 56.048 -0.057 0.000 1.374 257 H CB 1.087 30.767 29.762 -0.137 0.000 1.473 257 H HN 0.166 nan 8.280 nan 0.000 0.574 258 A N 2.889 125.128 122.820 -0.970 0.000 2.640 258 A HA -0.199 4.307 4.320 0.310 0.000 0.300 258 A C -0.188 177.238 177.584 -0.263 0.000 1.499 258 A CA 0.959 52.632 52.037 -0.606 0.000 0.759 258 A CB -1.850 16.814 19.000 -0.559 0.000 1.048 258 A HN 0.504 nan 8.150 nan 0.000 0.450 259 K N 0.168 120.426 120.400 -0.237 0.000 2.118 259 K HA 0.679 5.186 4.320 0.310 0.000 0.254 259 K C 0.355 176.924 176.600 -0.051 0.000 0.961 259 K CA -0.484 55.745 56.287 -0.097 0.000 0.876 259 K CB 1.112 33.620 32.500 0.014 0.000 1.077 259 K HN 0.417 nan 8.250 nan 0.000 0.440 260 K N 1.057 121.511 120.400 0.089 0.000 2.303 260 K HA 0.420 4.926 4.320 0.310 0.000 0.233 260 K C -0.585 176.198 176.600 0.306 0.000 1.046 260 K CA -0.775 55.609 56.287 0.161 0.000 0.895 260 K CB 1.606 34.156 32.500 0.083 0.000 1.220 260 K HN 0.576 nan 8.250 nan 0.000 0.470 261 Q N 0.598 120.592 119.800 0.325 0.000 2.353 261 Q HA 0.496 5.022 4.340 0.310 0.000 0.275 261 Q C -1.912 174.199 176.000 0.185 0.000 1.029 261 Q CA -0.718 55.276 55.803 0.317 0.000 0.848 261 Q CB 2.034 31.099 28.738 0.546 0.000 1.390 261 Q HN 0.490 nan 8.270 nan 0.000 0.401 262 I N 4.153 124.765 120.570 0.070 0.000 2.533 262 I HA 0.565 4.921 4.170 0.310 0.000 0.290 262 I C -2.728 173.394 176.117 0.010 0.000 1.056 262 I CA -2.242 59.079 61.300 0.036 0.000 1.057 262 I CB 2.142 40.123 38.000 -0.031 0.000 1.240 262 I HN 0.528 nan 8.210 nan 0.000 0.423 263 P HA 0.259 nan 4.420 nan 0.000 0.277 263 P C -1.417 175.870 177.300 -0.023 0.000 1.276 263 P CA -0.481 62.596 63.100 -0.037 0.000 0.788 263 P CB 0.541 32.290 31.700 0.082 0.000 1.114 264 C N 1.578 120.867 119.300 -0.019 0.000 2.571 264 C HA 0.494 5.140 4.460 0.310 0.000 0.343 264 C C -0.573 174.503 174.990 0.143 0.000 1.082 264 C CA -0.588 58.455 59.018 0.041 0.000 1.339 264 C CB -1.459 26.273 27.740 -0.013 0.000 1.893 264 C HN 0.365 nan 8.230 nan 0.000 0.445 265 I N 6.226 126.864 120.570 0.114 0.000 2.379 265 I HA 0.305 4.662 4.170 0.310 0.000 0.290 265 I C -0.145 176.068 176.117 0.161 0.000 1.063 265 I CA 0.002 61.381 61.300 0.133 0.000 1.351 265 I CB 0.956 38.997 38.000 0.068 0.000 1.410 265 I HN 0.292 nan 8.210 nan 0.000 0.505 266 V N 5.505 125.568 119.914 0.248 0.000 2.304 266 V HA 0.215 4.521 4.120 0.310 0.000 0.278 266 V C 0.132 176.402 176.094 0.295 0.000 1.018 266 V CA -0.289 62.166 62.300 0.260 0.000 0.814 266 V CB 1.234 33.259 31.823 0.337 0.000 1.021 266 V HN 0.782 nan 8.190 nan 0.000 0.440 267 S N 4.966 120.785 115.700 0.199 0.000 2.456 267 S HA 0.659 5.315 4.470 0.310 0.000 0.316 267 S C 0.133 174.834 174.600 0.169 0.000 1.089 267 S CA -0.587 57.723 58.200 0.184 0.000 1.101 267 S CB 1.061 64.329 63.200 0.113 0.000 0.995 267 S HN 0.618 nan 8.310 nan 0.000 0.468 268 M N 5.061 124.786 119.600 0.209 0.000 2.589 268 M HA 0.411 5.077 4.480 0.310 0.000 0.344 268 M C -0.414 175.970 176.300 0.139 0.000 1.168 268 M CA 0.140 55.551 55.300 0.184 0.000 0.956 268 M CB 0.263 33.022 32.600 0.265 0.000 1.370 268 M HN 0.476 nan 8.290 nan 0.000 0.518 269 L N -0.065 121.218 121.223 0.100 0.000 2.464 269 L HA 0.264 4.790 4.340 0.310 0.000 0.264 269 L C 1.314 178.201 176.870 0.029 0.000 1.199 269 L CA 0.019 54.887 54.840 0.046 0.000 0.818 269 L CB 0.642 42.712 42.059 0.020 0.000 1.102 269 L HN 0.379 nan 8.230 nan 0.000 0.473 270 T N -2.838 111.720 114.554 0.006 0.000 3.044 270 T HA 0.281 4.818 4.350 0.310 0.000 0.260 270 T C 0.354 175.045 174.700 -0.014 0.000 1.019 270 T CA -0.241 61.861 62.100 0.003 0.000 0.921 270 T CB 0.277 69.149 68.868 0.006 0.000 1.053 270 T HN 0.510 nan 8.240 nan 0.000 0.533 271 K N 0.668 121.049 120.400 -0.033 0.000 2.499 271 K HA 0.482 4.988 4.320 0.310 0.000 0.277 271 K C -1.261 175.290 176.600 -0.082 0.000 1.025 271 K CA -0.916 55.344 56.287 -0.046 0.000 0.900 271 K CB 2.033 34.504 32.500 -0.048 0.000 1.494 271 K HN 0.118 nan 8.250 nan 0.000 0.442 272 E N 1.227 121.371 120.200 -0.093 0.000 2.313 272 E HA 0.207 4.743 4.350 0.310 0.000 0.276 272 E C -0.862 175.551 176.600 -0.313 0.000 1.031 272 E CA -0.326 55.948 56.400 -0.211 0.000 0.857 272 E CB 1.031 30.635 29.700 -0.161 0.000 1.040 272 E HN 0.191 nan 8.360 nan 0.000 0.408 273 L N 4.524 125.469 121.223 -0.464 0.000 2.265 273 L HA 0.329 4.855 4.340 0.310 0.000 0.289 273 L C -1.443 174.944 176.870 -0.805 0.000 1.033 273 L CA -0.634 53.886 54.840 -0.533 0.000 0.814 273 L CB 0.275 42.045 42.059 -0.481 0.000 1.203 273 L HN 0.584 nan 8.230 nan 0.000 0.423 274 Y N 3.905 123.925 120.300 -0.468 0.000 2.341 274 Y HA 0.256 4.993 4.550 0.311 0.000 0.338 274 Y C 0.264 175.893 175.900 -0.451 0.000 0.965 274 Y CA -0.506 57.315 58.100 -0.465 0.000 1.108 274 Y CB 1.397 39.508 38.460 -0.583 0.000 1.180 274 Y HN 0.452 nan 8.280 nan 0.000 0.458 275 F N 1.209 121.218 119.950 0.098 0.000 2.748 275 F HA 0.009 4.723 4.527 0.312 0.000 0.299 275 F C 0.387 176.345 175.800 0.263 0.000 1.154 275 F CA -0.361 57.706 58.000 0.111 0.000 1.446 275 F CB -0.569 38.501 39.000 0.116 0.000 1.112 275 F HN 0.456 nan 8.300 nan 0.000 0.584 276 Y N -1.031 119.503 120.300 0.389 0.000 2.631 276 Y HA 0.714 5.450 4.550 0.309 0.000 0.328 276 Y C -0.010 176.176 175.900 0.476 0.000 1.118 276 Y CA -1.556 56.769 58.100 0.376 0.000 1.206 276 Y CB 0.942 39.531 38.460 0.215 0.000 1.337 276 Y HN 0.055 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.176 119.070 0.177 0.000 2.539 277 H HA 0.000 4.742 4.556 0.310 0.000 0.296 277 H CA 0.000 56.073 56.048 0.041 0.000 1.023 277 H CB 0.000 29.737 29.762 -0.041 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496