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 1yd8_1_G DATA FIRST_RESID -1 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXI QKVTKRLHTL EEVNNNVRLL SEMLLHYSQE DSSDGDRELM DATA SEQUENCE KELFDQCENK RRTLFKLASE TEDNDNSLGD ILQASDNLSR VINSYKTIIE DATA SEQUENCE G 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.011 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 209 Q N 1.398 121.179 119.800 -0.031 0.000 2.171 209 Q HA 0.206 4.548 4.340 0.003 0.000 0.218 209 Q C 0.580 176.551 176.000 -0.049 0.000 0.822 209 Q CA -0.047 55.728 55.803 -0.046 0.000 0.987 209 Q CB 0.445 29.146 28.738 -0.062 0.000 1.144 209 Q HN 0.383 nan 8.270 nan 0.000 0.494 210 K N 0.834 121.215 120.400 -0.032 0.000 2.442 210 K HA -0.006 4.316 4.320 0.003 0.000 0.198 210 K C 1.739 178.328 176.600 -0.019 0.000 1.042 210 K CA 0.796 57.067 56.287 -0.026 0.000 0.958 210 K CB -0.225 32.265 32.500 -0.017 0.000 0.766 210 K HN 0.210 nan 8.250 nan 0.000 0.474 211 V N 0.445 120.349 119.914 -0.017 0.000 2.591 211 V HA -0.147 3.974 4.120 0.003 0.000 0.249 211 V C 1.581 177.676 176.094 0.001 0.000 1.053 211 V CA 1.935 64.232 62.300 -0.005 0.000 1.068 211 V CB -0.114 31.708 31.823 -0.003 0.000 0.689 211 V HN 0.250 nan 8.190 nan 0.000 0.462 212 T N -0.223 114.317 114.554 -0.023 0.000 2.770 212 T HA -0.111 4.241 4.350 0.003 0.000 0.258 212 T C 1.852 176.520 174.700 -0.052 0.000 1.039 212 T CA 1.564 63.645 62.100 -0.032 0.000 1.143 212 T CB -0.292 68.500 68.868 -0.126 0.000 0.866 212 T HN 0.451 nan 8.240 nan 0.000 0.428 213 K N 0.847 121.185 120.400 -0.104 0.000 2.228 213 K HA -0.208 4.114 4.320 0.003 0.000 0.205 213 K C 2.396 179.007 176.600 0.018 0.000 1.045 213 K CA 1.167 57.410 56.287 -0.073 0.000 0.931 213 K CB 0.045 32.508 32.500 -0.062 0.000 0.727 213 K HN 0.027 nan 8.250 nan 0.000 0.458 214 R N 0.935 121.447 120.500 0.020 0.000 2.051 214 R HA -0.068 4.274 4.340 0.003 0.000 0.225 214 R C 2.066 178.401 176.300 0.059 0.000 1.155 214 R CA 1.408 57.527 56.100 0.031 0.000 0.945 214 R CB -1.212 29.098 30.300 0.016 0.000 0.840 214 R HN 0.216 nan 8.270 nan 0.000 0.432 215 L N 0.833 122.100 121.223 0.073 0.000 2.137 215 L HA -0.172 4.169 4.340 0.003 0.000 0.213 215 L C 1.731 178.666 176.870 0.108 0.000 1.085 215 L CA 2.044 56.933 54.840 0.082 0.000 0.760 215 L CB -0.893 41.221 42.059 0.092 0.000 0.893 215 L HN 0.377 nan 8.230 nan 0.000 0.434 216 H N -0.985 118.077 119.070 -0.014 0.000 2.421 216 H HA -0.079 4.479 4.556 0.003 0.000 0.298 216 H C 2.222 177.538 175.328 -0.020 0.000 1.087 216 H CA 1.836 57.875 56.048 -0.016 0.000 1.330 216 H CB -0.362 29.392 29.762 -0.014 0.000 1.388 216 H HN 0.586 nan 8.280 nan 0.000 0.526 217 T N -1.919 112.685 114.554 0.082 0.000 2.942 217 T HA -0.028 4.324 4.350 0.003 0.000 0.265 217 T C 2.128 176.820 174.700 -0.014 0.000 1.062 217 T CA 0.723 62.835 62.100 0.020 0.000 1.139 217 T CB -0.395 68.479 68.868 0.010 0.000 0.883 217 T HN 0.189 nan 8.240 nan 0.000 0.468 218 L N 0.676 121.895 121.223 -0.008 0.000 2.056 218 L HA -0.005 4.336 4.340 0.003 0.000 0.207 218 L C 3.100 179.947 176.870 -0.039 0.000 1.078 218 L CA 1.129 55.955 54.840 -0.024 0.000 0.749 218 L CB -0.593 41.459 42.059 -0.011 0.000 0.901 218 L HN 0.131 nan 8.230 nan 0.000 0.433 219 E N 0.323 120.491 120.200 -0.054 0.000 2.085 219 E HA -0.276 4.075 4.350 0.003 0.000 0.194 219 E C 2.014 178.570 176.600 -0.073 0.000 0.994 219 E CA 1.244 57.596 56.400 -0.079 0.000 0.801 219 E CB -0.192 29.420 29.700 -0.146 0.000 0.743 219 E HN 0.522 nan 8.360 nan 0.000 0.453 220 E N 0.567 120.724 120.200 -0.072 0.000 2.077 220 E HA -0.144 4.208 4.350 0.003 0.000 0.193 220 E C 2.157 178.725 176.600 -0.055 0.000 0.989 220 E CA 1.095 57.458 56.400 -0.061 0.000 0.800 220 E CB 0.220 29.890 29.700 -0.050 0.000 0.746 220 E HN 0.007 nan 8.360 nan 0.000 0.452 221 V N 1.780 121.661 119.914 -0.054 0.000 2.237 221 V HA -0.275 3.847 4.120 0.003 0.000 0.245 221 V C 2.386 178.452 176.094 -0.047 0.000 1.046 221 V CA 1.944 64.209 62.300 -0.059 0.000 1.007 221 V CB -0.721 31.063 31.823 -0.065 0.000 0.638 221 V HN 0.374 nan 8.190 nan 0.000 0.445 222 N N 0.213 118.889 118.700 -0.040 0.000 2.205 222 N HA -0.169 4.573 4.740 0.003 0.000 0.186 222 N C 1.667 177.160 175.510 -0.027 0.000 1.015 222 N CA 1.692 54.725 53.050 -0.029 0.000 0.862 222 N CB -0.380 38.091 38.487 -0.026 0.000 0.986 222 N HN 0.627 nan 8.380 nan 0.000 0.429 223 N N 0.579 119.258 118.700 -0.036 0.000 2.000 223 N HA -0.143 4.599 4.740 0.003 0.000 0.198 223 N C 1.455 176.949 175.510 -0.026 0.000 1.057 223 N CA 1.589 54.619 53.050 -0.033 0.000 0.858 223 N CB -0.210 38.250 38.487 -0.044 0.000 1.057 223 N HN 0.369 nan 8.380 nan 0.000 0.423 224 N N 0.286 118.967 118.700 -0.031 0.000 2.037 224 N HA -0.174 4.568 4.740 0.003 0.000 0.196 224 N C 1.775 177.278 175.510 -0.012 0.000 1.034 224 N CA 1.129 54.163 53.050 -0.026 0.000 0.861 224 N CB -0.250 38.213 38.487 -0.040 0.000 1.039 224 N HN -0.019 nan 8.380 nan 0.000 0.427 225 V N 1.687 121.593 119.914 -0.013 0.000 2.439 225 V HA -0.273 3.849 4.120 0.003 0.000 0.253 225 V C 2.398 178.500 176.094 0.014 0.000 1.074 225 V CA 1.589 63.891 62.300 0.003 0.000 1.076 225 V CB -0.498 31.323 31.823 -0.003 0.000 0.664 225 V HN 0.322 nan 8.190 nan 0.000 0.461 226 R N -0.938 119.565 120.500 0.005 0.000 2.056 226 R HA -0.021 4.321 4.340 0.003 0.000 0.227 226 R C 2.125 178.435 176.300 0.016 0.000 1.149 226 R CA 1.237 57.343 56.100 0.011 0.000 0.937 226 R CB -1.151 29.150 30.300 0.001 0.000 0.835 226 R HN 0.412 nan 8.270 nan 0.000 0.430 227 L N 1.497 122.723 121.223 0.006 0.000 2.265 227 L HA -0.060 4.282 4.340 0.003 0.000 0.215 227 L C 2.027 178.908 176.870 0.019 0.000 1.117 227 L CA 1.265 56.108 54.840 0.005 0.000 0.782 227 L CB -0.526 41.528 42.059 -0.007 0.000 0.914 227 L HN 0.150 nan 8.230 nan 0.000 0.441 228 L N -1.321 119.919 121.223 0.027 0.000 2.102 228 L HA -0.110 4.232 4.340 0.003 0.000 0.202 228 L C 2.412 179.323 176.870 0.070 0.000 1.076 228 L CA 1.265 56.132 54.840 0.045 0.000 0.761 228 L CB -0.244 41.845 42.059 0.049 0.000 0.921 228 L HN 0.504 nan 8.230 nan 0.000 0.444 229 S N -1.566 114.175 115.700 0.069 0.000 2.507 229 S HA -0.211 4.261 4.470 0.003 0.000 0.235 229 S C 1.614 176.273 174.600 0.098 0.000 0.988 229 S CA 1.057 59.306 58.200 0.081 0.000 0.944 229 S CB -0.204 63.036 63.200 0.066 0.000 0.762 229 S HN 0.550 nan 8.310 nan 0.000 0.526 230 E N 1.191 121.445 120.200 0.089 0.000 2.076 230 E HA -0.020 4.332 4.350 0.003 0.000 0.190 230 E C 2.008 178.707 176.600 0.165 0.000 0.979 230 E CA 0.847 57.317 56.400 0.116 0.000 0.807 230 E CB -0.183 29.544 29.700 0.046 0.000 0.761 230 E HN 0.577 nan 8.360 nan 0.000 0.454 231 M N 0.503 120.163 119.600 0.102 0.000 2.319 231 M HA -0.075 4.407 4.480 0.003 0.000 0.265 231 M C 2.268 178.677 176.300 0.181 0.000 1.068 231 M CA 0.822 56.189 55.300 0.112 0.000 1.118 231 M CB -0.053 32.580 32.600 0.055 0.000 1.395 231 M HN 0.210 nan 8.290 nan 0.000 0.435 232 L N -0.088 121.227 121.223 0.154 0.000 2.027 232 L HA -0.202 4.139 4.340 0.003 0.000 0.206 232 L C 2.465 179.460 176.870 0.208 0.000 1.074 232 L CA 0.726 55.666 54.840 0.166 0.000 0.745 232 L CB -0.595 41.531 42.059 0.112 0.000 0.898 232 L HN 0.304 nan 8.230 nan 0.000 0.433 233 L N -0.262 121.067 121.223 0.178 0.000 2.013 233 L HA -0.256 4.086 4.340 0.003 0.000 0.212 233 L C 1.909 178.797 176.870 0.031 0.000 1.073 233 L CA 2.000 56.898 54.840 0.097 0.000 0.753 233 L CB -1.301 40.812 42.059 0.091 0.000 0.890 233 L HN 0.405 nan 8.230 nan 0.000 0.432 234 H N -3.009 116.110 119.070 0.083 0.000 2.610 234 H HA 0.093 4.650 4.556 0.001 0.000 0.302 234 H C -0.548 174.847 175.328 0.112 0.000 1.063 234 H CA -0.269 55.821 56.048 0.070 0.000 1.159 234 H CB -0.652 29.146 29.762 0.060 0.000 1.427 234 H HN 0.176 nan 8.280 nan 0.000 0.553 235 Y N 0.521 120.869 120.300 0.080 0.000 2.342 235 Y HA 0.497 5.048 4.550 0.002 0.000 0.338 235 Y C -0.528 175.376 175.900 0.006 0.000 0.965 235 Y CA -0.611 57.515 58.100 0.043 0.000 1.159 235 Y CB 0.867 39.346 38.460 0.031 0.000 1.157 235 Y HN -0.021 nan 8.280 nan 0.000 0.486 236 S N 5.192 120.429 115.700 -0.771 0.000 2.542 236 S HA 0.227 4.698 4.470 0.003 0.000 0.293 236 S C 0.178 174.300 174.600 -0.798 0.000 1.089 236 S CA -0.850 56.932 58.200 -0.697 0.000 0.961 236 S CB 1.833 64.855 63.200 -0.297 0.000 1.062 236 S HN 0.841 nan 8.310 nan 0.000 0.483 237 Q N 2.381 121.854 119.800 -0.545 0.000 1.703 237 Q HA -0.204 4.137 4.340 0.003 0.000 0.380 237 Q C 2.151 178.045 176.000 -0.176 0.000 1.022 237 Q CA 2.029 57.656 55.803 -0.294 0.000 0.888 237 Q CB -0.771 27.874 28.738 -0.156 0.000 0.960 237 Q HN 0.902 nan 8.270 nan 0.000 0.404 238 E N 1.174 121.304 120.200 -0.117 0.000 2.097 238 E HA -0.199 4.153 4.350 0.003 0.000 0.196 238 E C 0.050 176.611 176.600 -0.065 0.000 1.000 238 E CA 1.294 57.654 56.400 -0.067 0.000 0.804 238 E CB -0.654 29.014 29.700 -0.054 0.000 0.740 238 E HN 0.314 nan 8.360 nan 0.000 0.454 239 D N 0.733 121.073 120.400 -0.101 0.000 2.416 239 D HA 0.284 4.926 4.640 0.003 0.000 0.240 239 D C -1.095 175.164 176.300 -0.068 0.000 1.250 239 D CA 0.230 54.185 54.000 -0.075 0.000 0.967 239 D CB 0.131 40.883 40.800 -0.080 0.000 1.059 239 D HN 0.161 nan 8.370 nan 0.000 0.512 240 S N 1.475 117.175 115.700 -0.000 0.000 2.752 240 S HA 0.253 4.725 4.470 0.003 0.000 0.279 240 S C -0.971 173.675 174.600 0.076 0.000 0.949 240 S CA -0.573 57.671 58.200 0.073 0.000 0.916 240 S CB -0.170 63.130 63.200 0.167 0.000 1.157 240 S HN 0.344 nan 8.310 nan 0.000 0.459 241 S N 1.830 117.582 115.700 0.085 0.000 2.758 241 S HA 0.599 5.071 4.470 0.003 0.000 0.292 241 S C 0.353 174.995 174.600 0.070 0.000 1.131 241 S CA -0.467 57.771 58.200 0.063 0.000 0.997 241 S CB 0.753 63.980 63.200 0.046 0.000 1.111 241 S HN 0.666 nan 8.310 nan 0.000 0.552 242 D N 1.039 121.468 120.400 0.050 0.000 2.103 242 D HA 0.064 4.706 4.640 0.003 0.000 0.199 242 D C 2.093 178.417 176.300 0.040 0.000 0.978 242 D CA 1.641 55.668 54.000 0.045 0.000 0.829 242 D CB -0.970 39.849 40.800 0.033 0.000 0.981 242 D HN 0.740 nan 8.370 nan 0.000 0.464 243 G N 0.491 109.312 108.800 0.034 0.000 2.421 243 G HA2 -0.216 3.745 3.960 0.003 0.000 0.217 243 G HA3 -0.216 3.745 3.960 0.003 0.000 0.217 243 G C 1.387 176.304 174.900 0.030 0.000 1.143 243 G CA 0.472 45.588 45.100 0.027 0.000 0.784 243 G HN 0.166 nan 8.290 nan 0.000 0.541 244 D N 1.444 121.868 120.400 0.041 0.000 2.120 244 D HA -0.170 4.472 4.640 0.003 0.000 0.191 244 D C 2.733 179.058 176.300 0.041 0.000 0.994 244 D CA 1.728 55.758 54.000 0.049 0.000 0.838 244 D CB 0.065 40.913 40.800 0.080 0.000 0.976 244 D HN 0.417 nan 8.370 nan 0.000 0.447 245 R N 1.097 121.625 120.500 0.046 0.000 2.062 245 R HA -0.153 4.189 4.340 0.003 0.000 0.231 245 R C 2.238 178.534 176.300 -0.008 0.000 1.136 245 R CA 1.932 58.016 56.100 -0.026 0.000 0.948 245 R CB -0.871 29.416 30.300 -0.023 0.000 0.845 245 R HN 0.137 nan 8.270 nan 0.000 0.430 246 E N 1.695 121.907 120.200 0.019 0.000 2.114 246 E HA -0.272 4.080 4.350 0.003 0.000 0.199 246 E C 1.923 178.540 176.600 0.028 0.000 1.008 246 E CA 1.708 58.125 56.400 0.029 0.000 0.810 246 E CB -0.576 29.142 29.700 0.029 0.000 0.739 246 E HN 0.409 nan 8.360 nan 0.000 0.456 247 L N 0.216 121.450 121.223 0.019 0.000 1.990 247 L HA -0.181 4.161 4.340 0.003 0.000 0.213 247 L C 2.479 179.357 176.870 0.013 0.000 1.072 247 L CA 2.586 57.434 54.840 0.013 0.000 0.755 247 L CB -0.658 41.406 42.059 0.009 0.000 0.889 247 L HN 0.323 nan 8.230 nan 0.000 0.432 248 M N -0.482 119.127 119.600 0.015 0.000 2.088 248 M HA -0.299 4.183 4.480 0.003 0.000 0.256 248 M C 2.163 178.473 176.300 0.017 0.000 1.071 248 M CA 2.277 57.590 55.300 0.021 0.000 1.097 248 M CB -0.697 31.918 32.600 0.024 0.000 1.315 248 M HN 0.205 nan 8.290 nan 0.000 0.406 249 K N -0.109 120.330 120.400 0.065 0.000 2.280 249 K HA -0.187 4.134 4.320 0.003 0.000 0.202 249 K C 1.840 178.483 176.600 0.072 0.000 1.047 249 K CA 1.283 57.619 56.287 0.083 0.000 0.942 249 K CB -0.193 32.401 32.500 0.157 0.000 0.739 249 K HN 0.466 nan 8.250 nan 0.000 0.457 250 E N 0.667 120.887 120.200 0.033 0.000 2.140 250 E HA -0.081 4.271 4.350 0.003 0.000 0.191 250 E C 1.809 178.396 176.600 -0.022 0.000 0.973 250 E CA 0.151 56.556 56.400 0.008 0.000 0.829 250 E CB 0.173 29.876 29.700 0.004 0.000 0.781 250 E HN 0.039 nan 8.360 nan 0.000 0.466 251 L N 0.432 121.645 121.223 -0.018 0.000 2.141 251 L HA -0.035 4.307 4.340 0.003 0.000 0.209 251 L C 1.919 178.753 176.870 -0.059 0.000 1.094 251 L CA 1.226 56.045 54.840 -0.035 0.000 0.763 251 L CB -0.622 41.426 42.059 -0.018 0.000 0.908 251 L HN 0.261 nan 8.230 nan 0.000 0.437 252 F N 0.411 120.197 119.950 -0.274 0.000 2.069 252 F HA -0.266 4.263 4.527 0.002 0.000 0.298 252 F C 2.391 178.034 175.800 -0.261 0.000 1.113 252 F CA 1.958 59.708 58.000 -0.416 0.000 1.214 252 F CB -0.588 37.891 39.000 -0.869 0.000 0.978 252 F HN 0.181 nan 8.300 nan 0.000 0.474 253 D N 0.146 120.352 120.400 -0.323 0.000 2.106 253 D HA -0.278 4.364 4.640 0.003 0.000 0.191 253 D C 2.197 178.320 176.300 -0.296 0.000 0.997 253 D CA 2.094 55.888 54.000 -0.343 0.000 0.834 253 D CB -0.500 40.218 40.800 -0.138 0.000 0.956 253 D HN 0.633 nan 8.370 nan 0.000 0.448 254 Q N -0.159 119.526 119.800 -0.192 0.000 2.439 254 Q HA -0.090 4.252 4.340 0.003 0.000 0.211 254 Q C 2.210 178.108 176.000 -0.170 0.000 0.978 254 Q CA 1.013 56.727 55.803 -0.148 0.000 0.897 254 Q CB -0.379 28.300 28.738 -0.098 0.000 0.956 254 Q HN 0.207 nan 8.270 nan 0.000 0.483 255 C N 1.213 120.376 119.300 -0.229 0.000 2.486 255 C HA 0.007 4.469 4.460 0.003 0.000 0.279 255 C C 2.228 177.071 174.990 -0.245 0.000 1.302 255 C CA 0.705 59.596 59.018 -0.211 0.000 1.720 255 C CB -0.442 27.181 27.740 -0.194 0.000 2.030 255 C HN 0.621 nan 8.230 nan 0.000 0.490 256 E N 0.656 120.643 120.200 -0.354 0.000 2.204 256 E HA -0.163 4.189 4.350 0.003 0.000 0.195 256 E C 1.651 178.145 176.600 -0.176 0.000 0.990 256 E CA 1.018 57.249 56.400 -0.281 0.000 0.821 256 E CB -0.285 29.197 29.700 -0.364 0.000 0.750 256 E HN 0.715 nan 8.360 nan 0.000 0.477 257 N N 0.959 119.556 118.700 -0.172 0.000 2.062 257 N HA -0.131 4.611 4.740 0.003 0.000 0.191 257 N C 1.749 177.187 175.510 -0.121 0.000 1.042 257 N CA 0.892 53.871 53.050 -0.119 0.000 0.845 257 N CB 0.002 38.425 38.487 -0.107 0.000 1.024 257 N HN 0.006 nan 8.380 nan 0.000 0.424 258 K N 1.089 121.408 120.400 -0.134 0.000 2.063 258 K HA -0.100 4.222 4.320 0.003 0.000 0.208 258 K C 2.133 178.607 176.600 -0.210 0.000 1.048 258 K CA 0.760 56.964 56.287 -0.139 0.000 0.928 258 K CB -0.083 32.344 32.500 -0.121 0.000 0.713 258 K HN 0.111 nan 8.250 nan 0.000 0.442 259 R N 1.273 121.625 120.500 -0.247 0.000 2.117 259 R HA -0.125 4.216 4.340 0.003 0.000 0.243 259 R C 2.120 178.040 176.300 -0.633 0.000 1.143 259 R CA 1.487 57.335 56.100 -0.419 0.000 0.968 259 R CB -0.052 30.071 30.300 -0.295 0.000 0.863 259 R HN 0.214 nan 8.270 nan 0.000 0.444 260 R N -0.911 119.434 120.500 -0.259 0.000 2.092 260 R HA -0.057 4.285 4.340 0.003 0.000 0.231 260 R C 2.187 178.463 176.300 -0.040 0.000 1.119 260 R CA 1.800 57.889 56.100 -0.019 0.000 0.970 260 R CB -0.275 30.056 30.300 0.051 0.000 0.864 260 R HN 0.265 nan 8.270 nan 0.000 0.440 261 T N 1.855 116.349 114.554 -0.102 0.000 2.708 261 T HA -0.092 4.260 4.350 0.003 0.000 0.266 261 T C 1.892 176.541 174.700 -0.084 0.000 1.037 261 T CA 0.925 62.987 62.100 -0.063 0.000 1.146 261 T CB -0.205 68.623 68.868 -0.068 0.000 0.865 261 T HN 0.149 nan 8.240 nan 0.000 0.435 262 L N -0.123 120.980 121.223 -0.200 0.000 2.263 262 L HA -0.090 4.252 4.340 0.003 0.000 0.216 262 L C 2.131 178.931 176.870 -0.116 0.000 1.111 262 L CA 1.366 56.081 54.840 -0.208 0.000 0.773 262 L CB -0.586 41.274 42.059 -0.332 0.000 0.906 262 L HN 0.318 nan 8.230 nan 0.000 0.439 263 F N -0.482 119.460 119.950 -0.014 0.000 2.335 263 F HA -0.132 4.397 4.527 0.003 0.000 0.296 263 F C 2.661 178.455 175.800 -0.010 0.000 1.091 263 F CA 0.507 58.500 58.000 -0.011 0.000 1.399 263 F CB -0.021 38.971 39.000 -0.013 0.000 1.067 263 F HN -0.043 nan 8.300 nan 0.000 0.520 264 K N 1.198 121.696 120.400 0.163 0.000 2.057 264 K HA -0.114 4.207 4.320 0.003 0.000 0.206 264 K C 1.877 178.512 176.600 0.058 0.000 1.050 264 K CA 1.062 57.402 56.287 0.088 0.000 0.935 264 K CB -0.163 32.369 32.500 0.053 0.000 0.715 264 K HN 0.283 nan 8.250 nan 0.000 0.439 265 L N 0.317 121.565 121.223 0.042 0.000 2.291 265 L HA -0.060 4.281 4.340 0.003 0.000 0.214 265 L C 2.536 179.430 176.870 0.040 0.000 1.120 265 L CA 0.763 55.619 54.840 0.027 0.000 0.799 265 L CB -0.567 41.497 42.059 0.008 0.000 0.925 265 L HN 0.241 nan 8.230 nan 0.000 0.446 266 A N 0.943 123.804 122.820 0.069 0.000 1.840 266 A HA -0.187 4.135 4.320 0.003 0.000 0.214 266 A C 2.477 180.098 177.584 0.061 0.000 1.198 266 A CA 1.666 53.751 52.037 0.079 0.000 0.608 266 A CB -0.814 18.274 19.000 0.146 0.000 0.839 266 A HN 0.467 nan 8.150 nan 0.000 0.443 267 S N 0.154 115.895 115.700 0.068 0.000 2.520 267 S HA -0.131 4.341 4.470 0.003 0.000 0.249 267 S C 0.546 175.163 174.600 0.028 0.000 0.983 267 S CA 1.383 59.608 58.200 0.041 0.000 0.958 267 S CB -0.477 62.747 63.200 0.040 0.000 0.750 267 S HN 0.655 nan 8.310 nan 0.000 0.527 268 E N 1.082 121.299 120.200 0.028 0.000 3.167 268 E HA 0.212 4.564 4.350 0.003 0.000 0.210 268 E C -1.025 175.584 176.600 0.016 0.000 1.004 268 E CA -0.285 56.126 56.400 0.019 0.000 1.256 268 E CB 0.929 30.639 29.700 0.016 0.000 1.193 268 E HN 0.407 nan 8.360 nan 0.000 0.448 269 T N 1.349 115.914 114.554 0.018 0.000 2.928 269 T HA 0.202 4.553 4.350 0.003 0.000 0.296 269 T C -0.687 174.021 174.700 0.013 0.000 1.000 269 T CA -1.095 61.014 62.100 0.016 0.000 0.989 269 T CB 1.620 70.500 68.868 0.019 0.000 1.005 269 T HN 0.090 nan 8.240 nan 0.000 0.442 270 E N 2.845 123.050 120.200 0.010 0.000 2.113 270 E HA 0.195 4.547 4.350 0.003 0.000 0.273 270 E C -0.358 176.246 176.600 0.008 0.000 0.924 270 E CA -0.762 55.643 56.400 0.008 0.000 0.764 270 E CB 0.676 30.380 29.700 0.006 0.000 1.104 270 E HN 0.794 nan 8.360 nan 0.000 0.406 271 D N 2.561 122.966 120.400 0.008 0.000 2.781 271 D HA -0.297 4.345 4.640 0.003 0.000 0.221 271 D C -0.664 175.640 176.300 0.008 0.000 1.224 271 D CA 0.695 54.699 54.000 0.007 0.000 0.625 271 D CB -1.754 39.049 40.800 0.006 0.000 0.987 271 D HN 0.666 nan 8.370 nan 0.000 0.402 272 N N 0.381 119.087 118.700 0.009 0.000 2.419 272 N HA 0.097 4.839 4.740 0.003 0.000 0.277 272 N C -0.014 175.502 175.510 0.010 0.000 1.006 272 N CA -0.679 52.377 53.050 0.009 0.000 0.923 272 N CB 1.181 39.673 38.487 0.009 0.000 1.140 272 N HN -0.073 nan 8.380 nan 0.000 0.488 273 D N 2.219 122.624 120.400 0.008 0.000 2.232 273 D HA -0.049 4.592 4.640 0.003 0.000 0.242 273 D C 1.179 177.485 176.300 0.009 0.000 1.330 273 D CA 0.437 54.442 54.000 0.009 0.000 0.954 273 D CB 0.273 41.077 40.800 0.007 0.000 1.202 273 D HN 0.699 nan 8.370 nan 0.000 0.530 274 N N -0.122 118.584 118.700 0.009 0.000 1.744 274 N HA -0.411 4.331 4.740 0.003 0.000 0.134 274 N C 1.439 176.955 175.510 0.010 0.000 0.214 274 N CA 2.671 55.726 53.050 0.009 0.000 1.374 274 N CB -1.194 37.298 38.487 0.008 0.000 1.222 274 N HN 0.349 nan 8.380 nan 0.000 0.502 275 S N -0.348 115.358 115.700 0.010 0.000 2.513 275 S HA -0.320 4.151 4.470 0.003 0.000 0.311 275 S C 1.585 176.193 174.600 0.014 0.000 1.227 275 S CA 2.297 60.504 58.200 0.010 0.000 1.234 275 S CB -0.608 62.599 63.200 0.010 0.000 1.244 275 S HN 0.379 nan 8.310 nan 0.000 0.445 276 L N 1.525 122.759 121.223 0.017 0.000 2.005 276 L HA 0.150 4.492 4.340 0.003 0.000 0.207 276 L C 2.615 179.499 176.870 0.023 0.000 1.072 276 L CA 2.438 57.293 54.840 0.024 0.000 0.744 276 L CB -1.707 40.367 42.059 0.026 0.000 0.895 276 L HN 0.467 nan 8.230 nan 0.000 0.433 277 G N -0.781 108.030 108.800 0.019 0.000 2.529 277 G HA2 -0.334 3.628 3.960 0.003 0.000 0.219 277 G HA3 -0.334 3.628 3.960 0.003 0.000 0.219 277 G C 1.289 176.198 174.900 0.015 0.000 1.177 277 G CA 1.119 46.230 45.100 0.018 0.000 0.773 277 G HN 0.461 nan 8.290 nan 0.000 0.573 278 D N 0.392 120.799 120.400 0.010 0.000 2.144 278 D HA -0.047 4.594 4.640 0.003 0.000 0.200 278 D C 2.550 178.850 176.300 -0.000 0.000 0.978 278 D CA 0.487 54.490 54.000 0.005 0.000 0.833 278 D CB -0.076 40.726 40.800 0.004 0.000 0.961 278 D HN 0.388 nan 8.370 nan 0.000 0.470 279 I N 0.601 121.173 120.570 0.004 0.000 2.202 279 I HA -0.207 3.964 4.170 0.003 0.000 0.242 279 I C 2.385 178.500 176.117 -0.003 0.000 1.091 279 I CA 0.670 61.967 61.300 -0.005 0.000 1.368 279 I CB -0.058 37.947 38.000 0.008 0.000 1.058 279 I HN -0.064 nan 8.210 nan 0.000 0.410 280 L N -0.017 121.222 121.223 0.027 0.000 2.141 280 L HA -0.216 4.125 4.340 0.003 0.000 0.209 280 L C 2.594 179.482 176.870 0.029 0.000 1.094 280 L CA 1.075 55.945 54.840 0.049 0.000 0.763 280 L CB -0.507 41.591 42.059 0.066 0.000 0.908 280 L HN 0.341 nan 8.230 nan 0.000 0.437 281 Q N 0.025 119.834 119.800 0.015 0.000 1.993 281 Q HA -0.233 4.108 4.340 0.003 0.000 0.202 281 Q C 2.377 178.375 176.000 -0.003 0.000 0.984 281 Q CA 1.869 57.678 55.803 0.010 0.000 0.837 281 Q CB -0.108 28.634 28.738 0.007 0.000 0.902 281 Q HN 0.519 nan 8.270 nan 0.000 0.423 282 A N 0.816 123.625 122.820 -0.019 0.000 1.873 282 A HA -0.274 4.047 4.320 0.003 0.000 0.218 282 A C 2.231 179.780 177.584 -0.057 0.000 1.193 282 A CA 2.477 54.491 52.037 -0.037 0.000 0.629 282 A CB -1.207 17.763 19.000 -0.050 0.000 0.826 282 A HN 0.646 nan 8.150 nan 0.000 0.447 283 S N 0.209 115.856 115.700 -0.089 0.000 2.392 283 S HA -0.313 4.158 4.470 0.003 0.000 0.232 283 S C 1.599 176.174 174.600 -0.043 0.000 1.041 283 S CA 2.035 60.149 58.200 -0.144 0.000 1.026 283 S CB -0.808 62.273 63.200 -0.199 0.000 0.845 283 S HN 0.644 nan 8.310 nan 0.000 0.465 284 D N 2.108 122.511 120.400 0.005 0.000 2.144 284 D HA -0.105 4.537 4.640 0.003 0.000 0.199 284 D C 1.845 178.160 176.300 0.025 0.000 0.984 284 D CA 1.467 55.487 54.000 0.033 0.000 0.834 284 D CB -0.262 40.560 40.800 0.036 0.000 0.955 284 D HN 0.477 nan 8.370 nan 0.000 0.465 285 N N 0.065 118.770 118.700 0.008 0.000 2.207 285 N HA -0.083 4.658 4.740 0.003 0.000 0.182 285 N C 2.092 177.610 175.510 0.013 0.000 1.020 285 N CA 0.355 53.413 53.050 0.013 0.000 0.858 285 N CB -0.428 38.062 38.487 0.004 0.000 0.991 285 N HN 0.286 nan 8.380 nan 0.000 0.427 286 L N 0.988 122.203 121.223 -0.014 0.000 1.990 286 L HA -0.207 4.135 4.340 0.003 0.000 0.213 286 L C 2.432 179.311 176.870 0.016 0.000 1.072 286 L CA 1.175 56.000 54.840 -0.025 0.000 0.755 286 L CB -0.380 41.625 42.059 -0.090 0.000 0.889 286 L HN 0.106 nan 8.230 nan 0.000 0.432 287 S N -0.967 114.751 115.700 0.030 0.000 2.348 287 S HA -0.227 4.245 4.470 0.003 0.000 0.221 287 S C 1.998 176.650 174.600 0.086 0.000 1.033 287 S CA 1.246 59.490 58.200 0.074 0.000 1.010 287 S CB -0.203 63.055 63.200 0.097 0.000 0.891 287 S HN 0.230 nan 8.310 nan 0.000 0.442 288 R N 0.987 121.528 120.500 0.068 0.000 2.112 288 R HA -0.107 4.234 4.340 0.003 0.000 0.242 288 R C 2.079 178.430 176.300 0.086 0.000 1.137 288 R CA 1.683 57.824 56.100 0.068 0.000 0.944 288 R CB -1.101 29.229 30.300 0.051 0.000 0.857 288 R HN 0.316 nan 8.270 nan 0.000 0.435 289 V N 0.510 120.476 119.914 0.087 0.000 2.490 289 V HA -0.215 3.907 4.120 0.003 0.000 0.250 289 V C 2.228 178.435 176.094 0.189 0.000 1.061 289 V CA 1.735 64.103 62.300 0.114 0.000 1.064 289 V CB -0.495 31.381 31.823 0.090 0.000 0.670 289 V HN 0.305 nan 8.190 nan 0.000 0.461 290 I N 0.664 121.362 120.570 0.213 0.000 2.179 290 I HA -0.204 3.968 4.170 0.003 0.000 0.242 290 I C 2.390 178.716 176.117 0.347 0.000 1.088 290 I CA 1.535 63.068 61.300 0.388 0.000 1.357 290 I CB -0.456 37.706 38.000 0.270 0.000 1.051 290 I HN 0.414 nan 8.210 nan 0.000 0.409 291 N N 0.250 119.075 118.700 0.208 0.000 2.171 291 N HA -0.155 4.587 4.740 0.003 0.000 0.184 291 N C 1.966 177.538 175.510 0.103 0.000 1.021 291 N CA 1.449 54.586 53.050 0.144 0.000 0.854 291 N CB -0.435 38.113 38.487 0.102 0.000 0.994 291 N HN 0.258 nan 8.380 nan 0.000 0.426 292 S N 1.052 116.816 115.700 0.106 0.000 2.369 292 S HA -0.265 4.206 4.470 0.003 0.000 0.225 292 S C 2.023 176.655 174.600 0.052 0.000 1.043 292 S CA 1.354 59.598 58.200 0.073 0.000 1.074 292 S CB -0.762 62.489 63.200 0.084 0.000 0.962 292 S HN 0.455 nan 8.310 nan 0.000 0.433 293 Y N 2.143 122.403 120.300 -0.068 0.000 2.053 293 Y HA -0.231 4.320 4.550 0.002 0.000 0.277 293 Y C 2.221 177.971 175.900 -0.250 0.000 1.159 293 Y CA 2.451 60.429 58.100 -0.203 0.000 1.125 293 Y CB -0.723 37.524 38.460 -0.355 0.000 0.969 293 Y HN 0.274 nan 8.280 nan 0.000 0.492 294 K N -0.437 119.877 120.400 -0.144 0.000 2.066 294 K HA -0.325 3.997 4.320 0.003 0.000 0.221 294 K C 2.139 178.594 176.600 -0.242 0.000 1.056 294 K CA 3.220 59.392 56.287 -0.192 0.000 0.950 294 K CB -0.841 31.668 32.500 0.013 0.000 0.726 294 K HN 0.679 nan 8.250 nan 0.000 0.456 295 T N 0.014 114.488 114.554 -0.133 0.000 2.588 295 T HA -0.138 4.213 4.350 0.003 0.000 0.261 295 T C 1.988 176.612 174.700 -0.127 0.000 1.069 295 T CA 1.513 63.554 62.100 -0.099 0.000 1.172 295 T CB -0.757 68.086 68.868 -0.041 0.000 0.863 295 T HN 0.177 nan 8.240 nan 0.000 0.408 296 I N 1.110 121.610 120.570 -0.117 0.000 2.181 296 I HA -0.195 3.977 4.170 0.003 0.000 0.247 296 I C 2.571 178.638 176.117 -0.082 0.000 1.081 296 I CA 1.387 62.649 61.300 -0.064 0.000 1.340 296 I CB -0.545 37.441 38.000 -0.024 0.000 1.036 296 I HN 0.276 nan 8.210 nan 0.000 0.417 297 I N 0.482 120.847 120.570 -0.342 0.000 2.286 297 I HA -0.205 3.967 4.170 0.003 0.000 0.245 297 I C 2.349 178.359 176.117 -0.178 0.000 1.104 297 I CA 1.606 62.678 61.300 -0.380 0.000 1.397 297 I CB -1.037 36.446 38.000 -0.862 0.000 1.072 297 I HN 0.324 nan 8.210 nan 0.000 0.417 298 E N 0.432 120.521 120.200 -0.185 0.000 2.347 298 E HA 0.008 4.359 4.350 0.003 0.000 0.196 298 E C 1.247 177.816 176.600 -0.051 0.000 1.008 298 E CA 0.265 56.605 56.400 -0.100 0.000 0.852 298 E CB 0.017 29.662 29.700 -0.092 0.000 0.783 298 E HN 0.447 nan 8.360 nan 0.000 0.505 299 G N 0.000 108.775 108.800 -0.041 0.000 5.446 299 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 299 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 299 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925