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 3gjs_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 0.000 176.610 176.600 0.017 0.000 0.988 186 K CA 0.000 56.296 56.287 0.014 0.000 0.838 186 K CB 0.000 32.510 32.500 0.016 0.000 1.064 187 I N -1.931 118.652 120.570 0.022 0.000 2.892 187 I HA 0.622 4.854 4.170 0.104 0.000 0.306 187 I C -2.562 173.578 176.117 0.039 0.000 1.078 187 I CA -2.502 58.814 61.300 0.028 0.000 1.032 187 I CB 1.436 39.451 38.000 0.025 0.000 1.229 187 I HN 0.285 nan 8.210 nan 0.000 0.435 188 P HA 0.096 nan 4.420 nan 0.000 0.269 188 P C 0.917 178.268 177.300 0.084 0.000 1.209 188 P CA -0.587 62.548 63.100 0.060 0.000 0.776 188 P CB 0.997 32.735 31.700 0.064 0.000 0.876 189 V N -0.656 119.310 119.914 0.086 0.000 2.970 189 V HA -0.073 4.110 4.120 0.104 0.000 0.260 189 V C 1.193 177.408 176.094 0.202 0.000 1.100 189 V CA 1.363 63.735 62.300 0.121 0.000 1.122 189 V CB -0.810 31.068 31.823 0.091 0.000 0.721 189 V HN 0.377 nan 8.190 nan 0.000 0.483 190 E N 1.221 121.517 120.200 0.161 0.000 2.479 190 E HA 0.382 4.794 4.350 0.104 0.000 0.193 190 E C 1.131 177.926 176.600 0.326 0.000 1.049 190 E CA 0.639 57.147 56.400 0.180 0.000 0.870 190 E CB 0.469 30.208 29.700 0.065 0.000 0.944 190 E HN 0.771 nan 8.360 nan 0.000 0.492 191 A N 1.492 124.461 122.820 0.249 0.000 2.351 191 A HA 0.176 4.558 4.320 0.104 0.000 0.257 191 A C 0.212 177.899 177.584 0.171 0.000 1.087 191 A CA -0.102 52.048 52.037 0.190 0.000 0.798 191 A CB 0.255 19.314 19.000 0.099 0.000 1.033 191 A HN 0.213 nan 8.150 nan 0.000 0.488 192 D N -1.455 118.996 120.400 0.085 0.000 2.947 192 D HA -0.149 4.554 4.640 0.104 0.000 0.224 192 D C -0.858 175.333 176.300 -0.181 0.000 1.132 192 D CA 1.323 55.293 54.000 -0.050 0.000 0.801 192 D CB -1.698 39.031 40.800 -0.118 0.000 1.097 192 D HN 0.386 nan 8.370 nan 0.000 0.431 193 F N 0.115 120.019 119.950 -0.077 0.000 2.480 193 F HA 0.644 5.232 4.527 0.102 0.000 0.329 193 F C 0.388 176.019 175.800 -0.281 0.000 1.091 193 F CA -0.923 56.938 58.000 -0.232 0.000 0.972 193 F CB 1.820 40.668 39.000 -0.254 0.000 1.150 193 F HN -0.090 nan 8.300 nan 0.000 0.467 194 L N 3.859 124.944 121.223 -0.230 0.000 2.438 194 L HA 0.554 4.956 4.340 0.104 0.000 0.270 194 L C -1.957 174.740 176.870 -0.289 0.000 0.972 194 L CA -0.482 54.285 54.840 -0.121 0.000 0.831 194 L CB 1.235 43.334 42.059 0.067 0.000 1.273 194 L HN 0.502 nan 8.230 nan 0.000 0.405 195 Y N 4.192 124.536 120.300 0.073 0.000 2.345 195 Y HA 0.648 5.259 4.550 0.101 0.000 0.331 195 Y C 0.375 176.193 175.900 -0.135 0.000 0.959 195 Y CA -0.810 57.219 58.100 -0.118 0.000 1.204 195 Y CB 1.797 40.107 38.460 -0.251 0.000 1.135 195 Y HN 0.631 nan 8.280 nan 0.000 0.477 196 A N 4.423 127.253 122.820 0.017 0.000 2.621 196 A HA 0.475 4.858 4.320 0.104 0.000 0.329 196 A C -1.174 176.392 177.584 -0.030 0.000 1.458 196 A CA -0.483 51.625 52.037 0.118 0.000 1.052 196 A CB -0.751 18.432 19.000 0.306 0.000 1.142 196 A HN 0.695 nan 8.150 nan 0.000 0.523 197 Y N 1.227 121.497 120.300 -0.051 0.000 2.309 197 Y HA 0.171 4.782 4.550 0.102 0.000 0.327 197 Y C 1.904 177.372 175.900 -0.720 0.000 1.172 197 Y CA 0.692 58.642 58.100 -0.250 0.000 1.280 197 Y CB 1.246 39.625 38.460 -0.135 0.000 1.234 197 Y HN 0.767 nan 8.280 nan 0.000 0.512 198 S N -0.329 114.880 115.700 -0.818 0.000 2.453 198 S HA -0.007 4.525 4.470 0.104 0.000 0.231 198 S C 0.697 175.044 174.600 -0.422 0.000 1.005 198 S CA 0.911 58.356 58.200 -1.259 0.000 0.949 198 S CB -0.036 62.783 63.200 -0.634 0.000 0.774 198 S HN 0.692 nan 8.310 nan 0.000 0.510 199 T N 0.036 114.471 114.554 -0.198 0.000 2.816 199 T HA 0.653 5.065 4.350 0.104 0.000 0.299 199 T C -0.955 173.701 174.700 -0.073 0.000 1.230 199 T CA -0.227 61.827 62.100 -0.078 0.000 1.007 199 T CB 1.416 70.276 68.868 -0.013 0.000 1.289 199 T HN 0.473 nan 8.240 nan 0.000 0.508 200 A N 2.586 125.358 122.820 -0.079 0.000 2.366 200 A HA 0.651 5.033 4.320 0.104 0.000 0.249 200 A C -2.426 175.165 177.584 0.011 0.000 1.084 200 A CA -1.089 50.901 52.037 -0.078 0.000 0.794 200 A CB -0.663 18.235 19.000 -0.169 0.000 1.034 200 A HN 0.643 nan 8.150 nan 0.000 0.491 201 P HA 0.202 nan 4.420 nan 0.000 0.262 201 P C 1.009 178.335 177.300 0.042 0.000 1.182 201 P CA 2.098 65.152 63.100 -0.077 0.000 0.761 201 P CB 0.459 32.093 31.700 -0.109 0.000 0.795 202 G N 0.995 109.753 108.800 -0.071 0.000 2.205 202 G HA2 -0.272 3.750 3.960 0.104 0.000 0.261 202 G HA3 -0.272 3.750 3.960 0.104 0.000 0.261 202 G C -0.153 174.570 174.900 -0.295 0.000 0.980 202 G CA -0.221 44.772 45.100 -0.178 0.000 0.632 202 G HN 0.437 nan 8.290 nan 0.000 0.533 203 Y N -0.800 119.410 120.300 -0.149 0.000 2.488 203 Y HA 0.711 5.323 4.550 0.102 0.000 0.325 203 Y C 0.826 176.640 175.900 -0.144 0.000 1.204 203 Y CA -1.338 56.686 58.100 -0.126 0.000 1.229 203 Y CB 0.583 39.027 38.460 -0.027 0.000 1.274 203 Y HN 0.113 nan 8.280 nan 0.000 0.493 204 Y N 0.030 120.346 120.300 0.025 0.000 2.299 204 Y HA 0.290 4.902 4.550 0.104 0.000 0.335 204 Y C 0.523 176.299 175.900 -0.207 0.000 1.287 204 Y CA 0.035 58.031 58.100 -0.174 0.000 1.424 204 Y CB 0.995 39.248 38.460 -0.346 0.000 1.326 204 Y HN 0.382 nan 8.280 nan 0.000 0.567 205 S N 1.394 117.013 115.700 -0.134 0.000 2.502 205 S HA 0.465 4.997 4.470 0.104 0.000 0.304 205 S C -1.494 172.840 174.600 -0.444 0.000 1.097 205 S CA -0.735 57.350 58.200 -0.191 0.000 1.045 205 S CB 0.246 63.385 63.200 -0.102 0.000 1.019 205 S HN 0.510 nan 8.310 nan 0.000 0.481 206 W N 3.250 124.235 121.300 -0.525 0.000 2.313 206 W HA 0.664 5.374 4.660 0.084 0.000 0.328 206 W C 0.683 176.693 176.519 -0.849 0.000 1.197 206 W CA -0.592 56.196 57.345 -0.929 0.000 1.235 206 W CB 0.759 28.997 29.460 -2.037 0.000 1.158 206 W HN 0.598 nan 8.180 nan 0.000 0.578 207 R N 1.982 122.314 120.500 -0.279 0.000 2.698 207 R HA 0.367 4.769 4.340 0.104 0.000 0.275 207 R C -1.346 175.017 176.300 0.105 0.000 1.001 207 R CA -0.747 55.301 56.100 -0.086 0.000 0.896 207 R CB 0.958 31.229 30.300 -0.047 0.000 1.218 207 R HN 0.416 nan 8.270 nan 0.000 0.462 208 N N 1.362 120.193 118.700 0.218 0.000 2.444 208 N HA 0.144 4.946 4.740 0.104 0.000 0.262 208 N C -0.098 175.505 175.510 0.155 0.000 0.974 208 N CA -0.294 52.910 53.050 0.256 0.000 0.933 208 N CB 2.035 40.725 38.487 0.339 0.000 1.137 208 N HN 0.547 nan 8.380 nan 0.000 0.498 209 S N 1.579 117.350 115.700 0.118 0.000 2.493 209 S HA -0.170 4.362 4.470 0.104 0.000 0.243 209 S C 1.558 176.204 174.600 0.077 0.000 0.991 209 S CA 1.143 59.390 58.200 0.079 0.000 0.957 209 S CB 0.236 63.473 63.200 0.063 0.000 0.756 209 S HN 0.638 nan 8.310 nan 0.000 0.521 210 K N 0.553 121.009 120.400 0.094 0.000 2.306 210 K HA 0.090 4.472 4.320 0.104 0.000 0.200 210 K C 0.657 177.310 176.600 0.088 0.000 1.083 210 K CA 0.655 56.990 56.287 0.079 0.000 0.959 210 K CB 0.296 32.839 32.500 0.071 0.000 0.994 210 K HN 0.066 nan 8.250 nan 0.000 0.492 211 D N 0.344 120.818 120.400 0.123 0.000 2.366 211 D HA 0.154 4.856 4.640 0.104 0.000 0.205 211 D C 0.741 177.128 176.300 0.144 0.000 1.022 211 D CA 0.989 55.069 54.000 0.134 0.000 0.868 211 D CB 1.194 42.097 40.800 0.172 0.000 0.953 211 D HN 0.475 nan 8.370 nan 0.000 0.514 212 G N 1.152 110.042 108.800 0.149 0.000 2.549 212 G HA2 -0.155 3.867 3.960 0.104 0.000 0.404 212 G HA3 -0.155 3.867 3.960 0.104 0.000 0.404 212 G C -0.185 174.817 174.900 0.171 0.000 1.292 212 G CA -0.289 44.890 45.100 0.131 0.000 0.935 212 G HN 0.261 nan 8.290 nan 0.000 0.512 213 S N -0.332 115.448 115.700 0.133 0.000 2.576 213 S HA 0.372 4.904 4.470 0.104 0.000 0.276 213 S C 1.177 175.894 174.600 0.194 0.000 1.339 213 S CA 0.636 58.913 58.200 0.129 0.000 1.039 213 S CB 0.840 64.108 63.200 0.113 0.000 0.902 213 S HN 0.826 nan 8.310 nan 0.000 0.516 214 W N 1.470 122.684 121.300 -0.143 0.000 2.333 214 W HA -0.066 4.624 4.660 0.050 0.000 0.316 214 W C 2.067 178.380 176.519 -0.343 0.000 1.215 214 W CA 0.129 57.099 57.345 -0.625 0.000 1.278 214 W CB -1.628 27.324 29.460 -0.846 0.000 1.154 214 W HN 0.889 nan 8.180 nan 0.000 0.486 215 F N 0.989 120.954 119.950 0.025 0.000 2.069 215 F HA -0.238 4.351 4.527 0.102 0.000 0.298 215 F C 2.122 177.957 175.800 0.058 0.000 1.113 215 F CA 1.687 59.713 58.000 0.044 0.000 1.214 215 F CB -0.780 38.258 39.000 0.064 0.000 0.978 215 F HN -0.314 nan 8.300 nan 0.000 0.474 216 I N 0.556 121.112 120.570 -0.024 0.000 2.226 216 I HA -0.277 3.955 4.170 0.104 0.000 0.245 216 I C 2.314 178.382 176.117 -0.082 0.000 1.100 216 I CA 1.337 62.558 61.300 -0.132 0.000 1.374 216 I CB -1.621 36.395 38.000 0.026 0.000 1.057 216 I HN 0.355 nan 8.210 nan 0.000 0.413 217 Q N 0.381 120.191 119.800 0.018 0.000 2.030 217 Q HA -0.179 4.223 4.340 0.104 0.000 0.204 217 Q C 2.437 178.470 176.000 0.055 0.000 0.986 217 Q CA 2.196 58.041 55.803 0.070 0.000 0.843 217 Q CB -0.263 28.581 28.738 0.176 0.000 0.904 217 Q HN 0.415 nan 8.270 nan 0.000 0.420 218 S N 1.138 116.871 115.700 0.055 0.000 2.356 218 S HA -0.152 4.380 4.470 0.104 0.000 0.223 218 S C 1.876 176.462 174.600 -0.022 0.000 1.032 218 S CA 1.078 59.322 58.200 0.074 0.000 1.005 218 S CB -0.354 62.918 63.200 0.119 0.000 0.867 218 S HN 0.241 nan 8.310 nan 0.000 0.449 219 L N 1.606 122.718 121.223 -0.186 0.000 2.012 219 L HA -0.113 4.289 4.340 0.104 0.000 0.210 219 L C 2.256 179.081 176.870 -0.075 0.000 1.073 219 L CA 1.683 56.397 54.840 -0.210 0.000 0.748 219 L CB -1.011 40.765 42.059 -0.472 0.000 0.891 219 L HN 0.348 nan 8.230 nan 0.000 0.431 220 C N -0.619 118.639 119.300 -0.070 0.000 2.440 220 C HA -0.027 4.495 4.460 0.104 0.000 0.278 220 C C 2.985 177.970 174.990 -0.008 0.000 1.295 220 C CA 0.500 59.497 59.018 -0.036 0.000 1.738 220 C CB -1.618 26.104 27.740 -0.031 0.000 1.987 220 C HN 0.725 nan 8.230 nan 0.000 0.492 221 A N 0.280 123.106 122.820 0.011 0.000 1.902 221 A HA -0.149 4.234 4.320 0.104 0.000 0.217 221 A C 2.177 179.781 177.584 0.034 0.000 1.181 221 A CA 1.676 53.725 52.037 0.020 0.000 0.623 221 A CB -0.451 18.575 19.000 0.042 0.000 0.818 221 A HN 0.467 nan 8.150 nan 0.000 0.443 222 M N -0.554 119.099 119.600 0.088 0.000 2.175 222 M HA 0.006 4.548 4.480 0.104 0.000 0.264 222 M C 2.166 178.587 176.300 0.202 0.000 1.063 222 M CA 1.111 56.531 55.300 0.201 0.000 1.119 222 M CB -1.344 31.393 32.600 0.230 0.000 1.377 222 M HN 0.384 nan 8.290 nan 0.000 0.415 223 L N -0.139 121.158 121.223 0.124 0.000 2.017 223 L HA -0.240 4.162 4.340 0.104 0.000 0.208 223 L C 2.521 179.419 176.870 0.047 0.000 1.073 223 L CA 1.312 56.212 54.840 0.101 0.000 0.745 223 L CB -0.515 41.541 42.059 -0.005 0.000 0.894 223 L HN 0.300 nan 8.230 nan 0.000 0.432 224 K N -0.400 119.999 120.400 -0.002 0.000 2.063 224 K HA -0.278 4.104 4.320 0.104 0.000 0.208 224 K C 2.120 178.683 176.600 -0.062 0.000 1.048 224 K CA 1.801 58.070 56.287 -0.031 0.000 0.928 224 K CB -0.170 32.307 32.500 -0.039 0.000 0.713 224 K HN 0.339 nan 8.250 nan 0.000 0.442 225 Q N -0.456 119.265 119.800 -0.132 0.000 2.137 225 Q HA -0.119 4.283 4.340 0.104 0.000 0.198 225 Q C 0.899 176.648 176.000 -0.420 0.000 0.960 225 Q CA 1.305 56.901 55.803 -0.345 0.000 0.847 225 Q CB 0.268 28.660 28.738 -0.577 0.000 0.915 225 Q HN 0.367 nan 8.270 nan 0.000 0.448 226 Y N -1.507 118.851 120.300 0.098 0.000 2.430 226 Y HA 0.427 5.038 4.550 0.101 0.000 0.248 226 Y C 1.868 177.894 175.900 0.209 0.000 1.108 226 Y CA 0.061 58.245 58.100 0.140 0.000 1.264 226 Y CB 0.079 38.628 38.460 0.148 0.000 1.172 226 Y HN 0.186 nan 8.280 nan 0.000 0.520 227 A N 0.748 123.762 122.820 0.324 0.000 2.032 227 A HA -0.223 4.159 4.320 0.104 0.000 0.221 227 A C 1.806 179.655 177.584 0.442 0.000 1.165 227 A CA 2.114 54.378 52.037 0.378 0.000 0.645 227 A CB -0.634 18.490 19.000 0.206 0.000 0.807 227 A HN 0.554 nan 8.150 nan 0.000 0.453 228 D N -2.439 118.150 120.400 0.315 0.000 2.340 228 D HA 0.064 4.766 4.640 0.104 0.000 0.220 228 D C 1.166 177.536 176.300 0.115 0.000 1.039 228 D CA 0.725 54.873 54.000 0.247 0.000 0.866 228 D CB 0.219 41.053 40.800 0.056 0.000 0.913 228 D HN 0.294 nan 8.370 nan 0.000 0.523 229 K N -0.429 120.190 120.400 0.366 0.000 2.763 229 K HA 0.363 4.746 4.320 0.104 0.000 0.207 229 K C 0.521 177.449 176.600 0.548 0.000 1.532 229 K CA 0.049 56.532 56.287 0.327 0.000 1.059 229 K CB 0.392 33.025 32.500 0.221 0.000 1.854 229 K HN -0.033 nan 8.250 nan 0.000 0.497 230 L N 2.358 123.852 121.223 0.452 0.000 2.452 230 L HA 0.162 4.564 4.340 0.104 0.000 0.267 230 L C 0.689 177.732 176.870 0.289 0.000 1.188 230 L CA -0.319 54.736 54.840 0.359 0.000 0.821 230 L CB 0.484 42.682 42.059 0.232 0.000 1.102 230 L HN 0.283 nan 8.230 nan 0.000 0.470 231 E N 1.044 121.286 120.200 0.070 0.000 2.390 231 E HA -0.074 4.338 4.350 0.104 0.000 0.261 231 E C 0.527 177.007 176.600 -0.200 0.000 1.076 231 E CA -0.171 55.944 56.400 -0.474 0.000 0.905 231 E CB 0.820 30.117 29.700 -0.671 0.000 0.984 231 E HN 0.421 nan 8.360 nan 0.000 0.427 232 F N 3.986 123.664 119.950 -0.454 0.000 2.091 232 F HA -0.277 4.308 4.527 0.098 0.000 0.299 232 F C 1.973 177.722 175.800 -0.085 0.000 1.103 232 F CA 1.568 59.441 58.000 -0.210 0.000 1.228 232 F CB -0.164 38.651 39.000 -0.307 0.000 0.984 232 F HN 0.469 nan 8.300 nan 0.000 0.477 233 M N -0.555 118.919 119.600 -0.210 0.000 2.149 233 M HA -0.233 4.309 4.480 0.104 0.000 0.261 233 M C 2.185 178.478 176.300 -0.012 0.000 1.064 233 M CA 1.602 56.785 55.300 -0.195 0.000 1.102 233 M CB -1.746 30.779 32.600 -0.125 0.000 1.369 233 M HN 0.201 nan 8.290 nan 0.000 0.408 234 H N -0.380 118.626 119.070 -0.107 0.000 2.428 234 H HA 0.116 4.733 4.556 0.102 0.000 0.296 234 H C 2.199 177.475 175.328 -0.087 0.000 1.062 234 H CA 0.983 56.981 56.048 -0.083 0.000 1.350 234 H CB -0.474 29.254 29.762 -0.057 0.000 1.403 234 H HN 0.362 nan 8.280 nan 0.000 0.533 235 I N 0.047 120.666 120.570 0.082 0.000 2.252 235 I HA -0.212 4.021 4.170 0.104 0.000 0.245 235 I C 2.022 178.151 176.117 0.019 0.000 1.102 235 I CA 0.861 62.219 61.300 0.097 0.000 1.385 235 I CB -0.169 37.997 38.000 0.277 0.000 1.064 235 I HN 0.140 nan 8.210 nan 0.000 0.414 236 L N -0.030 121.120 121.223 -0.122 0.000 2.201 236 L HA -0.157 4.245 4.340 0.104 0.000 0.212 236 L C 2.494 179.353 176.870 -0.018 0.000 1.105 236 L CA 1.173 55.937 54.840 -0.127 0.000 0.775 236 L CB -0.750 41.120 42.059 -0.315 0.000 0.913 236 L HN 0.262 nan 8.230 nan 0.000 0.440 237 T N -0.825 113.719 114.554 -0.016 0.000 2.857 237 T HA -0.122 4.290 4.350 0.104 0.000 0.266 237 T C 2.027 176.729 174.700 0.005 0.000 1.048 237 T CA 0.984 63.083 62.100 -0.002 0.000 1.139 237 T CB -0.070 68.784 68.868 -0.024 0.000 0.874 237 T HN 0.279 nan 8.240 nan 0.000 0.455 238 R N 0.405 120.900 120.500 -0.009 0.000 2.115 238 R HA -0.001 4.402 4.340 0.104 0.000 0.230 238 R C 2.420 178.762 176.300 0.070 0.000 1.111 238 R CA 0.721 56.826 56.100 0.008 0.000 0.976 238 R CB -0.513 29.767 30.300 -0.033 0.000 0.870 238 R HN 0.227 nan 8.270 nan 0.000 0.445 239 V N 1.556 121.518 119.914 0.080 0.000 2.358 239 V HA -0.245 3.937 4.120 0.104 0.000 0.246 239 V C 1.664 177.847 176.094 0.148 0.000 1.047 239 V CA 1.733 64.099 62.300 0.109 0.000 1.035 239 V CB -0.519 31.350 31.823 0.078 0.000 0.658 239 V HN 0.316 nan 8.190 nan 0.000 0.452 240 N N 0.223 119.001 118.700 0.131 0.000 2.069 240 N HA -0.203 4.600 4.740 0.104 0.000 0.191 240 N C 1.964 177.542 175.510 0.113 0.000 1.031 240 N CA 1.723 54.852 53.050 0.131 0.000 0.852 240 N CB -0.426 38.112 38.487 0.085 0.000 1.018 240 N HN 0.419 nan 8.380 nan 0.000 0.423 241 R N 1.061 121.610 120.500 0.081 0.000 2.075 241 R HA -0.047 4.356 4.340 0.104 0.000 0.232 241 R C 2.080 178.436 176.300 0.092 0.000 1.126 241 R CA 1.371 57.511 56.100 0.066 0.000 0.963 241 R CB -0.055 30.265 30.300 0.035 0.000 0.858 241 R HN 0.147 nan 8.270 nan 0.000 0.435 242 K N -0.120 120.352 120.400 0.120 0.000 2.032 242 K HA -0.122 4.260 4.320 0.104 0.000 0.209 242 K C 1.834 178.595 176.600 0.267 0.000 1.048 242 K CA 1.723 58.103 56.287 0.156 0.000 0.927 242 K CB -0.015 32.593 32.500 0.179 0.000 0.712 242 K HN 0.074 nan 8.250 nan 0.000 0.441 243 V N 1.114 121.204 119.914 0.294 0.000 2.343 243 V HA -0.227 3.955 4.120 0.104 0.000 0.247 243 V C 2.390 178.659 176.094 0.292 0.000 1.051 243 V CA 1.974 64.484 62.300 0.350 0.000 1.036 243 V CB -0.566 31.419 31.823 0.269 0.000 0.654 243 V HN 0.507 nan 8.190 nan 0.000 0.451 244 A N 0.447 123.378 122.820 0.185 0.000 1.930 244 A HA -0.186 4.196 4.320 0.104 0.000 0.217 244 A C 2.423 180.048 177.584 0.068 0.000 1.175 244 A CA 2.420 54.529 52.037 0.121 0.000 0.627 244 A CB -0.662 18.387 19.000 0.081 0.000 0.815 244 A HN 0.636 nan 8.150 nan 0.000 0.443 245 T N -3.286 111.296 114.554 0.047 0.000 3.039 245 T HA 0.128 4.540 4.350 0.104 0.000 0.250 245 T C 1.356 176.001 174.700 -0.092 0.000 1.052 245 T CA 0.915 63.005 62.100 -0.016 0.000 1.125 245 T CB -0.088 68.769 68.868 -0.017 0.000 0.908 245 T HN 0.535 nan 8.240 nan 0.000 0.473 246 E N -0.037 120.083 120.200 -0.134 0.000 2.474 246 E HA 0.267 4.679 4.350 0.104 0.000 0.194 246 E C -0.755 175.404 176.600 -0.736 0.000 1.041 246 E CA 0.020 56.176 56.400 -0.406 0.000 0.874 246 E CB 0.202 29.599 29.700 -0.505 0.000 0.914 246 E HN 0.499 nan 8.360 nan 0.000 0.498 247 F N 0.724 120.405 119.950 -0.449 0.000 2.532 247 F HA 0.443 5.021 4.527 0.084 0.000 0.321 247 F C -0.006 175.326 175.800 -0.779 0.000 1.089 247 F CA -0.887 56.576 58.000 -0.895 0.000 0.926 247 F CB 2.028 40.022 39.000 -1.675 0.000 1.168 247 F HN -0.264 nan 8.300 nan 0.000 0.459 248 E N 0.933 120.803 120.200 -0.550 0.000 2.354 248 E HA 0.341 4.753 4.350 0.104 0.000 0.283 248 E C -1.408 175.137 176.600 -0.091 0.000 0.938 248 E CA -0.646 55.615 56.400 -0.232 0.000 0.777 248 E CB 1.734 31.343 29.700 -0.153 0.000 1.222 248 E HN 0.639 nan 8.360 nan 0.000 0.423 249 S N 3.049 118.692 115.700 -0.095 0.000 2.580 249 S HA 0.465 4.997 4.470 0.104 0.000 0.274 249 S C -0.452 174.149 174.600 0.001 0.000 1.329 249 S CA -0.561 57.510 58.200 -0.215 0.000 1.036 249 S CB 0.561 63.165 63.200 -0.994 0.000 0.919 249 S HN 0.422 nan 8.310 nan 0.000 0.515 250 F N 1.804 121.747 119.950 -0.012 0.000 2.518 250 F HA 0.667 5.255 4.527 0.101 0.000 0.323 250 F C -0.294 175.527 175.800 0.036 0.000 1.129 250 F CA -0.145 57.940 58.000 0.142 0.000 0.920 250 F CB 1.870 40.895 39.000 0.041 0.000 1.160 250 F HN 0.827 nan 8.300 nan 0.000 0.440 251 S N 4.561 120.010 115.700 -0.420 0.000 2.537 251 S HA 0.427 4.959 4.470 0.104 0.000 0.270 251 S C -0.133 174.123 174.600 -0.573 0.000 1.142 251 S CA -0.543 57.415 58.200 -0.404 0.000 0.870 251 S CB 0.661 63.882 63.200 0.035 0.000 1.112 251 S HN 0.486 nan 8.310 nan 0.000 0.466 252 F N 1.345 121.186 119.950 -0.182 0.000 2.661 252 F HA 0.256 4.848 4.527 0.109 0.000 0.298 252 F C 1.340 177.092 175.800 -0.079 0.000 1.137 252 F CA 0.025 57.923 58.000 -0.169 0.000 1.454 252 F CB -0.006 38.963 39.000 -0.053 0.000 1.103 252 F HN 0.486 nan 8.300 nan 0.000 0.577 253 D N 0.450 120.934 120.400 0.140 0.000 2.380 253 D HA 0.319 5.021 4.640 0.104 0.000 0.230 253 D C 1.319 177.725 176.300 0.176 0.000 1.154 253 D CA 0.162 54.276 54.000 0.189 0.000 0.859 253 D CB 1.472 42.452 40.800 0.299 0.000 1.045 253 D HN 0.109 nan 8.370 nan 0.000 0.495 254 A N 3.398 126.283 122.820 0.109 0.000 2.009 254 A HA -0.239 4.144 4.320 0.104 0.000 0.222 254 A C 2.058 179.695 177.584 0.088 0.000 1.175 254 A CA 2.050 54.147 52.037 0.099 0.000 0.651 254 A CB -0.570 18.468 19.000 0.062 0.000 0.815 254 A HN 0.642 nan 8.150 nan 0.000 0.459 255 T N -1.015 113.564 114.554 0.041 0.000 2.759 255 T HA -0.117 4.295 4.350 0.104 0.000 0.269 255 T C 0.884 175.395 174.700 -0.316 0.000 1.042 255 T CA 1.673 63.662 62.100 -0.185 0.000 1.140 255 T CB -0.367 68.290 68.868 -0.352 0.000 0.864 255 T HN 0.515 nan 8.240 nan 0.000 0.455 256 F N -0.432 119.607 119.950 0.149 0.000 2.639 256 F HA 0.343 4.933 4.527 0.105 0.000 0.302 256 F C 0.620 176.532 175.800 0.187 0.000 1.097 256 F CA -0.961 57.187 58.000 0.246 0.000 1.294 256 F CB -0.158 39.018 39.000 0.292 0.000 1.027 256 F HN 0.114 nan 8.300 nan 0.000 0.550 257 H N 0.806 119.943 119.070 0.113 0.000 2.548 257 H HA 0.574 5.191 4.556 0.102 0.000 0.331 257 H C 0.733 176.046 175.328 -0.026 0.000 1.093 257 H CA -0.441 55.588 56.048 -0.032 0.000 1.367 257 H CB 1.227 30.917 29.762 -0.120 0.000 1.455 257 H HN 0.203 nan 8.280 nan 0.000 0.519 258 A N 3.205 125.620 122.820 -0.674 0.000 2.869 258 A HA -0.181 4.201 4.320 0.104 0.000 0.280 258 A C -0.074 177.396 177.584 -0.190 0.000 1.458 258 A CA 0.804 52.541 52.037 -0.499 0.000 0.776 258 A CB -2.048 16.598 19.000 -0.590 0.000 1.028 258 A HN 0.534 nan 8.150 nan 0.000 0.547 259 K N 0.190 120.512 120.400 -0.131 0.000 2.087 259 K HA 0.690 5.072 4.320 0.104 0.000 0.255 259 K C 0.437 177.063 176.600 0.044 0.000 0.988 259 K CA -0.294 56.009 56.287 0.026 0.000 0.915 259 K CB 0.869 33.513 32.500 0.240 0.000 1.043 259 K HN 0.422 nan 8.250 nan 0.000 0.457 260 K N 0.990 121.498 120.400 0.179 0.000 2.331 260 K HA 0.409 4.791 4.320 0.104 0.000 0.238 260 K C -0.697 176.126 176.600 0.372 0.000 1.058 260 K CA -0.783 55.648 56.287 0.242 0.000 0.871 260 K CB 1.856 34.433 32.500 0.128 0.000 1.292 260 K HN 0.573 nan 8.250 nan 0.000 0.470 261 Q N 0.757 120.789 119.800 0.386 0.000 2.353 261 Q HA 0.499 4.901 4.340 0.104 0.000 0.275 261 Q C -1.870 174.253 176.000 0.204 0.000 1.029 261 Q CA -0.739 55.263 55.803 0.331 0.000 0.848 261 Q CB 2.048 31.103 28.738 0.528 0.000 1.390 261 Q HN 0.495 nan 8.270 nan 0.000 0.401 262 I N 4.287 124.903 120.570 0.076 0.000 2.498 262 I HA 0.570 4.802 4.170 0.104 0.000 0.290 262 I C -2.715 173.420 176.117 0.031 0.000 1.032 262 I CA -2.268 59.064 61.300 0.054 0.000 1.073 262 I CB 2.090 40.084 38.000 -0.011 0.000 1.251 262 I HN 0.542 nan 8.210 nan 0.000 0.426 263 P HA 0.255 nan 4.420 nan 0.000 0.277 263 P C -1.440 175.867 177.300 0.012 0.000 1.276 263 P CA -0.478 62.631 63.100 0.014 0.000 0.788 263 P CB 0.526 32.315 31.700 0.148 0.000 1.114 264 C N 1.504 120.814 119.300 0.016 0.000 2.571 264 C HA 0.520 5.042 4.460 0.104 0.000 0.343 264 C C -0.584 174.502 174.990 0.159 0.000 1.082 264 C CA -0.572 58.485 59.018 0.066 0.000 1.339 264 C CB -1.538 26.210 27.740 0.014 0.000 1.893 264 C HN 0.370 nan 8.230 nan 0.000 0.445 265 I N 6.078 126.722 120.570 0.123 0.000 2.352 265 I HA 0.357 4.589 4.170 0.104 0.000 0.290 265 I C -0.182 176.031 176.117 0.160 0.000 1.036 265 I CA 0.040 61.416 61.300 0.126 0.000 1.336 265 I CB 1.161 39.193 38.000 0.053 0.000 1.407 265 I HN 0.319 nan 8.210 nan 0.000 0.497 266 V N 5.515 125.573 119.914 0.240 0.000 2.349 266 V HA 0.267 4.450 4.120 0.104 0.000 0.284 266 V C -0.045 176.218 176.094 0.282 0.000 1.014 266 V CA -0.366 62.100 62.300 0.277 0.000 0.826 266 V CB 1.410 33.476 31.823 0.405 0.000 1.009 266 V HN 0.768 nan 8.190 nan 0.000 0.431 267 S N 4.923 120.735 115.700 0.186 0.000 2.456 267 S HA 0.663 5.195 4.470 0.104 0.000 0.316 267 S C 0.114 174.803 174.600 0.149 0.000 1.089 267 S CA -0.581 57.709 58.200 0.150 0.000 1.101 267 S CB 1.187 64.435 63.200 0.079 0.000 0.995 267 S HN 0.620 nan 8.310 nan 0.000 0.468 268 M N 4.901 124.603 119.600 0.170 0.000 2.484 268 M HA 0.415 4.957 4.480 0.104 0.000 0.307 268 M C -0.347 176.017 176.300 0.107 0.000 1.149 268 M CA 0.122 55.519 55.300 0.161 0.000 0.972 268 M CB 0.208 32.956 32.600 0.247 0.000 1.400 268 M HN 0.507 nan 8.290 nan 0.000 0.508 269 L N 0.167 121.430 121.223 0.067 0.000 2.467 269 L HA 0.155 4.557 4.340 0.104 0.000 0.270 269 L C 1.355 178.233 176.870 0.014 0.000 1.205 269 L CA 0.167 55.019 54.840 0.021 0.000 0.828 269 L CB 0.458 42.516 42.059 -0.002 0.000 1.101 269 L HN 0.389 nan 8.230 nan 0.000 0.479 270 T N -2.313 112.238 114.554 -0.004 0.000 3.044 270 T HA 0.271 4.684 4.350 0.104 0.000 0.260 270 T C 0.380 175.069 174.700 -0.017 0.000 1.019 270 T CA -0.212 61.887 62.100 -0.002 0.000 0.921 270 T CB 0.279 69.149 68.868 0.003 0.000 1.053 270 T HN 0.521 nan 8.240 nan 0.000 0.533 271 K N 0.639 121.017 120.400 -0.037 0.000 2.533 271 K HA 0.470 4.852 4.320 0.104 0.000 0.272 271 K C -1.145 175.401 176.600 -0.090 0.000 0.985 271 K CA -0.874 55.384 56.287 -0.047 0.000 0.876 271 K CB 2.244 34.718 32.500 -0.042 0.000 1.452 271 K HN 0.133 nan 8.250 nan 0.000 0.439 272 E N 1.178 121.315 120.200 -0.104 0.000 2.383 272 E HA 0.184 4.596 4.350 0.104 0.000 0.264 272 E C -0.858 175.536 176.600 -0.343 0.000 1.050 272 E CA -0.224 56.035 56.400 -0.236 0.000 0.896 272 E CB 0.897 30.483 29.700 -0.190 0.000 0.982 272 E HN 0.197 nan 8.360 nan 0.000 0.424 273 L N 4.009 124.902 121.223 -0.551 0.000 2.319 273 L HA 0.376 4.779 4.340 0.104 0.000 0.281 273 L C -1.621 174.678 176.870 -0.952 0.000 1.005 273 L CA -0.714 53.765 54.840 -0.602 0.000 0.828 273 L CB 0.481 42.247 42.059 -0.488 0.000 1.227 273 L HN 0.584 nan 8.230 nan 0.000 0.415 274 Y N 3.767 123.713 120.300 -0.590 0.000 2.364 274 Y HA 0.303 4.915 4.550 0.104 0.000 0.340 274 Y C 0.195 175.626 175.900 -0.782 0.000 0.975 274 Y CA -0.526 57.119 58.100 -0.758 0.000 1.089 274 Y CB 1.505 39.403 38.460 -0.936 0.000 1.192 274 Y HN 0.441 nan 8.280 nan 0.000 0.454 275 F N 0.984 120.761 119.950 -0.289 0.000 2.811 275 F HA 0.052 4.644 4.527 0.109 0.000 0.301 275 F C 0.175 175.784 175.800 -0.318 0.000 1.151 275 F CA -0.639 57.222 58.000 -0.231 0.000 1.412 275 F CB -0.654 38.270 39.000 -0.127 0.000 1.113 275 F HN 0.400 nan 8.300 nan 0.000 0.579 276 Y N -2.119 118.109 120.300 -0.121 0.000 2.534 276 Y HA 0.643 5.254 4.550 0.102 0.000 0.329 276 Y C 0.180 175.793 175.900 -0.478 0.000 1.154 276 Y CA -1.971 55.913 58.100 -0.361 0.000 1.192 276 Y CB 0.306 38.702 38.460 -0.108 0.000 1.275 276 Y HN -0.116 nan 8.280 nan 0.000 0.491 277 H N 0.000 119.242 119.070 0.287 0.000 2.539 277 H HA 0.000 4.618 4.556 0.104 0.000 0.296 277 H CA 0.000 56.147 56.048 0.164 0.000 1.023 277 H CB 0.000 29.819 29.762 0.095 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496