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 2ioj_1_B DATA FIRST_RESID 206 DATA SEQUENCE GLSVEEIREA VSGEYLIEPR EEKXVEQVVI GAXSPQSALR YLREARNAAL DATA SEQUENCE VTGGDRSDLL LTALEXPNVR CLILTGNLEP VQLVLTKAEE RGVPVILTGH DATA SEQUENCE DTLTAVSRLE SVFGRTRIRG 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 206 G HA2 0.000 nan 3.960 nan 0.000 0.244 206 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 206 G C 0.000 174.906 174.900 0.009 0.000 0.946 206 G CA 0.000 45.105 45.100 0.008 0.000 0.502 207 L N -0.186 121.044 121.223 0.012 0.000 2.376 207 L HA 0.826 5.168 4.340 0.003 0.000 0.258 207 L C 0.531 177.414 176.870 0.021 0.000 1.013 207 L CA -1.066 53.783 54.840 0.015 0.000 0.822 207 L CB 1.363 43.430 42.059 0.013 0.000 1.388 207 L HN 0.869 nan 8.230 nan 0.000 0.413 208 S N -0.538 115.178 115.700 0.025 0.000 2.603 208 S HA 0.404 4.875 4.470 0.003 0.000 0.268 208 S C 1.070 175.701 174.600 0.050 0.000 1.317 208 S CA -0.418 57.803 58.200 0.035 0.000 1.012 208 S CB 1.329 64.551 63.200 0.037 0.000 0.926 208 S HN 0.462 nan 8.310 nan 0.000 0.539 209 V N 1.311 121.267 119.914 0.070 0.000 2.407 209 V HA -0.111 4.011 4.120 0.003 0.000 0.248 209 V C 2.845 179.021 176.094 0.137 0.000 1.055 209 V CA 2.341 64.707 62.300 0.109 0.000 1.049 209 V CB -1.224 30.683 31.823 0.139 0.000 0.662 209 V HN 1.006 nan 8.190 nan 0.000 0.455 210 E N 0.849 121.135 120.200 0.144 0.000 2.110 210 E HA -0.232 4.120 4.350 0.003 0.000 0.193 210 E C 2.088 178.719 176.600 0.052 0.000 0.988 210 E CA 1.721 58.200 56.400 0.133 0.000 0.804 210 E CB -0.245 29.527 29.700 0.121 0.000 0.745 210 E HN 0.689 nan 8.360 nan 0.000 0.458 211 E N -0.301 119.924 120.200 0.042 0.000 2.106 211 E HA -0.107 4.244 4.350 0.003 0.000 0.192 211 E C 2.218 178.825 176.600 0.012 0.000 0.984 211 E CA 1.098 57.510 56.400 0.021 0.000 0.806 211 E CB -0.130 29.582 29.700 0.020 0.000 0.750 211 E HN 0.363 nan 8.360 nan 0.000 0.458 212 I N 0.736 121.317 120.570 0.019 0.000 2.252 212 I HA -0.257 3.915 4.170 0.003 0.000 0.245 212 I C 2.713 178.823 176.117 -0.012 0.000 1.102 212 I CA 0.914 62.221 61.300 0.010 0.000 1.385 212 I CB -0.232 37.782 38.000 0.024 0.000 1.064 212 I HN 0.037 nan 8.210 nan 0.000 0.414 213 R N 0.993 121.470 120.500 -0.039 0.000 2.083 213 R HA -0.198 4.144 4.340 0.003 0.000 0.237 213 R C 2.268 178.515 176.300 -0.088 0.000 1.137 213 R CA 1.548 57.573 56.100 -0.124 0.000 0.951 213 R CB -0.106 30.014 30.300 -0.301 0.000 0.851 213 R HN 0.291 nan 8.270 nan 0.000 0.434 214 E N 0.200 120.367 120.200 -0.056 0.000 2.058 214 E HA -0.209 4.142 4.350 0.003 0.000 0.194 214 E C 1.890 178.486 176.600 -0.008 0.000 0.997 214 E CA 1.405 57.786 56.400 -0.032 0.000 0.801 214 E CB -0.253 29.438 29.700 -0.015 0.000 0.746 214 E HN 0.476 nan 8.360 nan 0.000 0.450 215 A N 0.946 123.766 122.820 -0.000 0.000 1.948 215 A HA -0.170 4.152 4.320 0.003 0.000 0.220 215 A C 2.272 179.881 177.584 0.042 0.000 1.177 215 A CA 1.997 54.041 52.037 0.012 0.000 0.636 215 A CB -0.437 18.564 19.000 0.002 0.000 0.815 215 A HN 0.216 nan 8.150 nan 0.000 0.449 216 V N -4.549 115.398 119.914 0.055 0.000 3.376 216 V HA 0.326 4.448 4.120 0.003 0.000 0.313 216 V C 0.523 176.687 176.094 0.117 0.000 1.393 216 V CA 0.360 62.755 62.300 0.159 0.000 1.125 216 V CB -0.962 30.935 31.823 0.123 0.000 1.037 216 V HN 0.520 nan 8.190 nan 0.000 0.440 217 S N 0.610 116.328 115.700 0.030 0.000 3.559 217 S HA -0.121 4.351 4.470 0.003 0.000 0.369 217 S C 0.871 175.405 174.600 -0.109 0.000 0.987 217 S CA 0.741 58.911 58.200 -0.049 0.000 1.187 217 S CB -1.667 61.493 63.200 -0.066 0.000 0.914 217 S HN 1.434 nan 8.310 nan 0.000 0.480 218 G N 0.522 109.254 108.800 -0.112 0.000 2.552 218 G HA2 0.684 4.645 3.960 0.003 0.000 0.318 218 G HA3 0.684 4.645 3.960 0.003 0.000 0.318 218 G C -0.514 174.267 174.900 -0.199 0.000 1.240 218 G CA -0.704 44.312 45.100 -0.140 0.000 1.002 218 G HN 0.540 nan 8.290 nan 0.000 0.493 219 E N -1.200 118.888 120.200 -0.187 0.000 2.343 219 E HA 0.407 4.759 4.350 0.003 0.000 0.270 219 E C -1.693 174.802 176.600 -0.175 0.000 0.895 219 E CA -0.939 55.340 56.400 -0.201 0.000 0.767 219 E CB 1.643 31.290 29.700 -0.088 0.000 1.248 219 E HN 0.352 nan 8.360 nan 0.000 0.440 220 Y N 1.481 121.779 120.300 -0.004 0.000 2.402 220 Y HA 0.125 4.676 4.550 0.002 0.000 0.333 220 Y C 1.033 176.931 175.900 -0.003 0.000 1.076 220 Y CA -0.251 57.848 58.100 -0.002 0.000 1.299 220 Y CB 0.781 39.240 38.460 -0.001 0.000 1.197 220 Y HN 0.533 nan 8.280 nan 0.000 0.517 221 L N 3.356 124.681 121.223 0.171 0.000 2.298 221 L HA 0.159 4.501 4.340 0.003 0.000 0.209 221 L C -0.180 176.741 176.870 0.085 0.000 1.084 221 L CA 0.689 55.585 54.840 0.093 0.000 0.816 221 L CB 0.303 42.399 42.059 0.061 0.000 0.967 221 L HN 0.447 nan 8.230 nan 0.000 0.460 222 I N 0.425 121.056 120.570 0.102 0.000 2.500 222 I HA 0.228 4.400 4.170 0.003 0.000 0.286 222 I C -0.253 175.842 176.117 -0.038 0.000 1.063 222 I CA -0.462 60.857 61.300 0.032 0.000 1.062 222 I CB 1.676 39.688 38.000 0.020 0.000 1.223 222 I HN 0.090 nan 8.210 nan 0.000 0.435 223 E N 7.059 127.172 120.200 -0.145 0.000 2.373 223 E HA 0.316 4.667 4.350 0.003 0.000 0.263 223 E C -2.155 174.246 176.600 -0.333 0.000 1.073 223 E CA -1.434 54.708 56.400 -0.429 0.000 0.894 223 E CB 0.654 30.165 29.700 -0.315 0.000 1.008 223 E HN 0.335 nan 8.360 nan 0.000 0.420 224 P HA 0.118 nan 4.420 nan 0.000 0.277 224 P C -0.379 176.826 177.300 -0.159 0.000 1.240 224 P CA -0.195 62.772 63.100 -0.223 0.000 0.798 224 P CB 1.047 32.623 31.700 -0.207 0.000 0.979 225 R N 0.408 120.850 120.500 -0.097 0.000 2.334 225 R HA 0.129 4.471 4.340 0.003 0.000 0.212 225 R C 0.698 176.966 176.300 -0.053 0.000 0.897 225 R CA 0.353 56.411 56.100 -0.070 0.000 1.056 225 R CB 0.468 30.739 30.300 -0.050 0.000 1.046 225 R HN 0.673 nan 8.270 nan 0.000 0.513 226 E N -0.067 120.101 120.200 -0.053 0.000 2.416 226 E HA 0.211 4.563 4.350 0.003 0.000 0.280 226 E C -1.609 174.971 176.600 -0.034 0.000 1.055 226 E CA -0.943 55.435 56.400 -0.036 0.000 0.825 226 E CB 1.196 30.882 29.700 -0.024 0.000 1.312 226 E HN -0.242 nan 8.360 nan 0.000 0.452 227 E N 1.288 121.476 120.200 -0.019 0.000 2.197 227 E HA 0.392 4.744 4.350 0.003 0.000 0.281 227 E C -1.222 175.377 176.600 -0.002 0.000 0.995 227 E CA -0.245 56.150 56.400 -0.008 0.000 0.808 227 E CB 1.199 30.899 29.700 0.001 0.000 1.093 227 E HN 0.451 nan 8.360 nan 0.000 0.394 231 E N 2.042 122.249 120.200 0.011 0.000 2.251 231 E HA 0.208 4.559 4.350 0.003 0.000 0.194 231 E C 0.106 176.711 176.600 0.007 0.000 0.964 231 E CA 0.255 56.660 56.400 0.009 0.000 0.868 231 E CB 0.847 30.553 29.700 0.010 0.000 0.828 231 E HN 0.710 nan 8.360 nan 0.000 0.481 232 Q N 0.428 120.233 119.800 0.008 0.000 2.421 232 Q HA 0.471 4.813 4.340 0.003 0.000 0.280 232 Q C -1.460 174.541 176.000 0.002 0.000 1.085 232 Q CA -0.644 55.161 55.803 0.004 0.000 0.807 232 Q CB 3.466 32.209 28.738 0.008 0.000 1.405 232 Q HN -0.113 nan 8.270 nan 0.000 0.419 233 V N 1.757 121.666 119.914 -0.008 0.000 2.448 233 V HA 0.456 4.578 4.120 0.003 0.000 0.295 233 V C -0.675 175.401 176.094 -0.030 0.000 1.025 233 V CA -0.725 61.567 62.300 -0.013 0.000 0.859 233 V CB 1.767 33.579 31.823 -0.018 0.000 0.988 233 V HN 0.508 nan 8.190 nan 0.000 0.431 234 V N 5.803 125.702 119.914 -0.025 0.000 2.384 234 V HA 0.446 4.568 4.120 0.003 0.000 0.287 234 V C -0.145 175.913 176.094 -0.060 0.000 1.020 234 V CA -0.598 61.673 62.300 -0.049 0.000 0.850 234 V CB 1.724 33.547 31.823 -0.000 0.000 0.987 234 V HN 0.589 nan 8.190 nan 0.000 0.436 235 I N 4.340 124.840 120.570 -0.115 0.000 2.352 235 I HA 0.336 4.508 4.170 0.003 0.000 0.290 235 I C 1.111 177.182 176.117 -0.076 0.000 1.036 235 I CA 0.098 61.342 61.300 -0.093 0.000 1.336 235 I CB 0.914 38.844 38.000 -0.116 0.000 1.407 235 I HN 0.726 nan 8.210 nan 0.000 0.497 236 G N 5.730 114.517 108.800 -0.021 0.000 4.649 236 G HA2 0.555 4.517 3.960 0.003 0.000 0.312 236 G HA3 0.555 4.517 3.960 0.003 0.000 0.312 236 G C 0.444 175.353 174.900 0.014 0.000 1.403 236 G CA -0.200 44.909 45.100 0.015 0.000 1.248 236 G HN 0.750 nan 8.290 nan 0.000 0.581 240 P HA -0.137 nan 4.420 nan 0.000 0.216 240 P C 1.413 178.732 177.300 0.032 0.000 1.153 240 P CA 0.940 64.061 63.100 0.035 0.000 0.844 240 P CB 0.078 31.793 31.700 0.024 0.000 0.787 241 Q N 0.184 119.994 119.800 0.018 0.000 2.096 241 Q HA -0.157 4.184 4.340 0.003 0.000 0.204 241 Q C 2.456 178.452 176.000 -0.007 0.000 0.982 241 Q CA 2.102 57.906 55.803 0.002 0.000 0.850 241 Q CB -0.402 28.331 28.738 -0.007 0.000 0.901 241 Q HN 0.134 nan 8.270 nan 0.000 0.422 242 S N -0.562 115.143 115.700 0.008 0.000 2.368 242 S HA -0.116 4.356 4.470 0.003 0.000 0.224 242 S C 1.950 176.613 174.600 0.106 0.000 1.029 242 S CA 1.137 59.337 58.200 -0.001 0.000 0.988 242 S CB -0.337 62.904 63.200 0.069 0.000 0.838 242 S HN 0.540 nan 8.310 nan 0.000 0.462 243 A N 1.570 124.484 122.820 0.157 0.000 1.902 243 A HA 0.032 4.354 4.320 0.003 0.000 0.217 243 A C 2.226 179.900 177.584 0.150 0.000 1.181 243 A CA 1.556 53.711 52.037 0.198 0.000 0.623 243 A CB -0.873 18.192 19.000 0.107 0.000 0.818 243 A HN 0.587 nan 8.150 nan 0.000 0.443 244 L N -1.263 120.005 121.223 0.074 0.000 2.093 244 L HA -0.156 4.186 4.340 0.003 0.000 0.208 244 L C 2.774 179.660 176.870 0.027 0.000 1.085 244 L CA 1.645 56.512 54.840 0.045 0.000 0.755 244 L CB -0.467 41.605 42.059 0.022 0.000 0.904 244 L HN 0.460 nan 8.230 nan 0.000 0.435 245 R N -0.586 119.901 120.500 -0.023 0.000 2.081 245 R HA -0.199 4.143 4.340 0.003 0.000 0.235 245 R C 2.418 178.677 176.300 -0.068 0.000 1.131 245 R CA 1.651 57.695 56.100 -0.093 0.000 0.960 245 R CB -0.298 29.878 30.300 -0.206 0.000 0.856 245 R HN 0.185 nan 8.270 nan 0.000 0.436 246 Y N 0.779 121.081 120.300 0.003 0.000 2.181 246 Y HA -0.177 4.374 4.550 0.002 0.000 0.288 246 Y C 2.136 178.038 175.900 0.003 0.000 1.146 246 Y CA 1.290 59.392 58.100 0.003 0.000 1.164 246 Y CB -0.315 38.147 38.460 0.003 0.000 0.982 246 Y HN 0.055 nan 8.280 nan 0.000 0.515 247 L N -0.563 120.760 121.223 0.167 0.000 2.083 247 L HA -0.247 4.095 4.340 0.003 0.000 0.209 247 L C 2.453 179.361 176.870 0.062 0.000 1.083 247 L CA 1.255 56.151 54.840 0.094 0.000 0.752 247 L CB -0.413 41.687 42.059 0.069 0.000 0.899 247 L HN 0.164 nan 8.230 nan 0.000 0.433 248 R N -0.281 120.247 120.500 0.046 0.000 2.152 248 R HA -0.135 4.207 4.340 0.003 0.000 0.232 248 R C 1.624 177.941 176.300 0.028 0.000 1.117 248 R CA 0.855 56.970 56.100 0.026 0.000 0.981 248 R CB -0.070 30.234 30.300 0.007 0.000 0.870 248 R HN 0.331 nan 8.270 nan 0.000 0.451 249 E N -0.254 119.973 120.200 0.044 0.000 2.479 249 E HA 0.122 4.474 4.350 0.003 0.000 0.193 249 E C -0.053 176.576 176.600 0.048 0.000 1.049 249 E CA 0.089 56.516 56.400 0.045 0.000 0.870 249 E CB 0.662 30.397 29.700 0.058 0.000 0.944 249 E HN 0.199 nan 8.360 nan 0.000 0.492 250 A N 1.871 124.722 122.820 0.051 0.000 2.325 250 A HA 0.587 4.909 4.320 0.003 0.000 0.333 250 A C 0.124 177.726 177.584 0.029 0.000 1.155 250 A CA -0.730 51.332 52.037 0.041 0.000 0.814 250 A CB 0.745 19.771 19.000 0.045 0.000 1.206 250 A HN 0.095 nan 8.150 nan 0.000 0.482 251 R N 1.869 122.382 120.500 0.023 0.000 2.604 251 R HA 0.460 4.802 4.340 0.003 0.000 0.287 251 R C -0.899 175.411 176.300 0.017 0.000 0.970 251 R CA -0.863 55.248 56.100 0.018 0.000 0.946 251 R CB 0.554 30.863 30.300 0.015 0.000 1.127 251 R HN 0.623 nan 8.270 nan 0.000 0.473 252 N N -0.161 118.548 118.700 0.015 0.000 2.678 252 N HA -0.227 4.515 4.740 0.003 0.000 0.268 252 N C -0.872 174.648 175.510 0.016 0.000 1.010 252 N CA 1.330 54.389 53.050 0.015 0.000 0.784 252 N CB -0.848 37.646 38.487 0.013 0.000 0.905 252 N HN 0.797 nan 8.380 nan 0.000 0.552 253 A N -0.278 122.553 122.820 0.019 0.000 2.269 253 A HA 0.856 5.177 4.320 0.003 0.000 0.319 253 A C 0.256 177.852 177.584 0.020 0.000 1.110 253 A CA 0.019 52.067 52.037 0.019 0.000 0.847 253 A CB 1.330 20.344 19.000 0.023 0.000 1.161 253 A HN 0.528 nan 8.150 nan 0.000 0.497 254 A N 0.396 123.227 122.820 0.018 0.000 2.342 254 A HA 0.634 4.955 4.320 0.003 0.000 0.323 254 A C -0.932 176.662 177.584 0.016 0.000 1.125 254 A CA -0.448 51.601 52.037 0.021 0.000 0.785 254 A CB 0.858 19.870 19.000 0.021 0.000 1.221 254 A HN 1.428 nan 8.150 nan 0.000 0.463 255 L N 3.309 124.543 121.223 0.020 0.000 2.296 255 L HA 0.662 5.004 4.340 0.003 0.000 0.286 255 L C -0.898 175.980 176.870 0.014 0.000 1.023 255 L CA -0.193 54.657 54.840 0.017 0.000 0.812 255 L CB 1.630 43.703 42.059 0.024 0.000 1.223 255 L HN 0.385 nan 8.230 nan 0.000 0.421 256 V N 5.293 125.209 119.914 0.004 0.000 2.370 256 V HA 0.753 4.875 4.120 0.003 0.000 0.283 256 V C 0.198 176.294 176.094 0.004 0.000 1.023 256 V CA -0.060 62.242 62.300 0.003 0.000 0.857 256 V CB 1.021 32.839 31.823 -0.007 0.000 0.985 256 V HN 0.971 nan 8.190 nan 0.000 0.443 257 T N 3.045 117.605 114.554 0.011 0.000 2.693 257 T HA 0.561 4.913 4.350 0.003 0.000 0.304 257 T C -0.141 174.567 174.700 0.014 0.000 1.471 257 T CA 0.140 62.247 62.100 0.012 0.000 0.993 257 T CB 1.520 70.398 68.868 0.016 0.000 1.554 257 T HN 0.913 nan 8.240 nan 0.000 0.496 258 G N -0.119 108.689 108.800 0.014 0.000 2.403 258 G HA2 0.457 4.419 3.960 0.003 0.000 0.259 258 G HA3 0.457 4.419 3.960 0.003 0.000 0.259 258 G C 1.202 176.109 174.900 0.013 0.000 1.244 258 G CA 0.139 45.247 45.100 0.013 0.000 0.849 258 G HN 1.047 nan 8.290 nan 0.000 0.532 259 G N 1.058 109.865 108.800 0.012 0.000 2.535 259 G HA2 -0.146 3.816 3.960 0.003 0.000 0.218 259 G HA3 -0.146 3.816 3.960 0.003 0.000 0.218 259 G C 1.144 176.051 174.900 0.011 0.000 1.122 259 G CA 1.137 46.245 45.100 0.012 0.000 0.769 259 G HN 0.710 nan 8.290 nan 0.000 0.549 260 D N -0.115 120.291 120.400 0.010 0.000 2.349 260 D HA -0.029 4.613 4.640 0.003 0.000 0.215 260 D C 1.039 177.345 176.300 0.011 0.000 1.016 260 D CA -0.169 53.837 54.000 0.010 0.000 0.870 260 D CB -0.119 40.687 40.800 0.009 0.000 0.917 260 D HN 0.029 nan 8.370 nan 0.000 0.524 261 R N 1.505 122.013 120.500 0.013 0.000 4.556 261 R HA 0.235 4.577 4.340 0.003 0.000 0.197 261 R C 0.938 177.246 176.300 0.014 0.000 1.791 261 R CA -0.104 56.004 56.100 0.014 0.000 1.526 261 R CB -0.540 29.769 30.300 0.016 0.000 1.410 261 R HN 0.079 nan 8.270 nan 0.000 0.826 262 S N 1.133 116.840 115.700 0.012 0.000 2.368 262 S HA -0.194 4.278 4.470 0.003 0.000 0.226 262 S C 1.240 175.847 174.600 0.012 0.000 1.044 262 S CA 1.567 59.774 58.200 0.011 0.000 1.062 262 S CB 0.021 63.227 63.200 0.010 0.000 0.931 262 S HN 0.482 nan 8.310 nan 0.000 0.440 263 D N 1.019 121.425 120.400 0.011 0.000 2.104 263 D HA -0.099 4.543 4.640 0.003 0.000 0.194 263 D C 2.004 178.312 176.300 0.013 0.000 0.994 263 D CA 0.942 54.948 54.000 0.011 0.000 0.830 263 D CB -0.423 40.383 40.800 0.010 0.000 0.959 263 D HN 0.246 nan 8.370 nan 0.000 0.452 264 L N 1.045 122.277 121.223 0.016 0.000 2.046 264 L HA -0.125 4.217 4.340 0.003 0.000 0.208 264 L C 2.276 179.158 176.870 0.019 0.000 1.077 264 L CA 1.355 56.206 54.840 0.019 0.000 0.747 264 L CB -0.643 41.430 42.059 0.023 0.000 0.896 264 L HN -0.012 nan 8.230 nan 0.000 0.432 265 L N -1.164 120.070 121.223 0.018 0.000 2.046 265 L HA -0.240 4.101 4.340 0.003 0.000 0.208 265 L C 2.562 179.441 176.870 0.016 0.000 1.077 265 L CA 1.388 56.238 54.840 0.018 0.000 0.747 265 L CB -0.650 41.419 42.059 0.017 0.000 0.896 265 L HN 0.310 nan 8.230 nan 0.000 0.432 266 L N -0.841 120.390 121.223 0.014 0.000 2.083 266 L HA -0.187 4.154 4.340 0.003 0.000 0.209 266 L C 2.578 179.455 176.870 0.011 0.000 1.083 266 L CA 1.404 56.251 54.840 0.012 0.000 0.752 266 L CB -0.814 41.251 42.059 0.010 0.000 0.899 266 L HN 0.283 nan 8.230 nan 0.000 0.433 267 T N -0.344 114.217 114.554 0.013 0.000 2.812 267 T HA -0.063 4.289 4.350 0.003 0.000 0.264 267 T C 2.039 176.748 174.700 0.014 0.000 1.042 267 T CA 1.095 63.203 62.100 0.012 0.000 1.140 267 T CB -0.170 68.706 68.868 0.013 0.000 0.870 267 T HN 0.412 nan 8.240 nan 0.000 0.445 268 A N 1.405 124.236 122.820 0.018 0.000 1.972 268 A HA 0.061 4.383 4.320 0.003 0.000 0.219 268 A C 2.142 179.737 177.584 0.017 0.000 1.169 268 A CA 1.051 53.100 52.037 0.020 0.000 0.635 268 A CB -0.860 18.154 19.000 0.024 0.000 0.810 268 A HN 0.488 nan 8.150 nan 0.000 0.446 269 L N -0.276 120.956 121.223 0.015 0.000 2.549 269 L HA -0.037 4.305 4.340 0.003 0.000 0.229 269 L C 0.762 177.639 176.870 0.010 0.000 1.158 269 L CA 0.208 55.056 54.840 0.013 0.000 0.842 269 L CB -0.290 41.776 42.059 0.012 0.000 0.952 269 L HN 0.350 nan 8.230 nan 0.000 0.452 273 N N 1.339 120.046 118.700 0.013 0.000 2.398 273 N HA 0.054 4.796 4.740 0.003 0.000 0.188 273 N C 0.223 175.744 175.510 0.017 0.000 1.122 273 N CA 0.221 53.280 53.050 0.015 0.000 0.866 273 N CB 0.263 38.761 38.487 0.017 0.000 0.970 273 N HN 0.059 nan 8.380 nan 0.000 0.462 274 V N 2.455 122.379 119.914 0.017 0.000 2.389 274 V HA 0.206 4.328 4.120 0.003 0.000 0.264 274 V C 1.126 177.230 176.094 0.017 0.000 1.049 274 V CA -0.424 61.888 62.300 0.019 0.000 0.932 274 V CB 1.193 33.028 31.823 0.020 0.000 1.011 274 V HN 0.192 nan 8.190 nan 0.000 0.475 275 R N 2.277 122.789 120.500 0.019 0.000 2.282 275 R HA 0.284 4.625 4.340 0.003 0.000 0.195 275 R C 0.210 176.525 176.300 0.025 0.000 0.909 275 R CA 0.387 56.498 56.100 0.019 0.000 1.039 275 R CB 0.416 30.727 30.300 0.019 0.000 1.015 275 R HN 0.635 nan 8.270 nan 0.000 0.513 276 C N 0.404 119.723 119.300 0.031 0.000 3.241 276 C HA 0.505 4.967 4.460 0.003 0.000 0.348 276 C C -1.609 173.405 174.990 0.040 0.000 1.180 276 C CA -0.840 58.203 59.018 0.043 0.000 1.273 276 C CB 0.952 28.725 27.740 0.055 0.000 1.620 276 C HN 0.242 nan 8.230 nan 0.000 0.510 277 L N 4.921 126.173 121.223 0.048 0.000 2.313 277 L HA 0.633 4.975 4.340 0.003 0.000 0.283 277 L C -0.571 176.324 176.870 0.043 0.000 1.013 277 L CA -0.490 54.374 54.840 0.040 0.000 0.816 277 L CB 1.549 43.630 42.059 0.037 0.000 1.236 277 L HN 0.551 nan 8.230 nan 0.000 0.419 278 I N 4.885 125.474 120.570 0.031 0.000 2.390 278 I HA 0.321 4.492 4.170 0.003 0.000 0.283 278 I C -0.447 175.682 176.117 0.020 0.000 1.016 278 I CA -0.282 61.033 61.300 0.025 0.000 1.151 278 I CB 1.234 39.245 38.000 0.020 0.000 1.293 278 I HN 0.360 nan 8.210 nan 0.000 0.458 279 L N 6.199 127.433 121.223 0.019 0.000 2.275 279 L HA 0.473 4.814 4.340 0.003 0.000 0.288 279 L C 0.729 177.607 176.870 0.013 0.000 1.046 279 L CA -0.478 54.371 54.840 0.016 0.000 0.805 279 L CB 1.323 43.392 42.059 0.016 0.000 1.193 279 L HN 0.581 nan 8.230 nan 0.000 0.426 280 T N -1.601 112.962 114.554 0.016 0.000 2.897 280 T HA 0.523 4.875 4.350 0.003 0.000 0.278 280 T C 1.053 175.762 174.700 0.014 0.000 0.981 280 T CA 0.032 62.145 62.100 0.022 0.000 0.973 280 T CB 1.641 70.527 68.868 0.029 0.000 1.092 280 T HN 0.913 nan 8.240 nan 0.000 0.543 281 G N 1.405 110.215 108.800 0.017 0.000 2.203 281 G HA2 -0.342 3.620 3.960 0.003 0.000 0.263 281 G HA3 -0.342 3.620 3.960 0.003 0.000 0.263 281 G C 0.541 175.439 174.900 -0.004 0.000 1.012 281 G CA 0.353 45.458 45.100 0.008 0.000 0.749 281 G HN 1.164 nan 8.290 nan 0.000 0.512 282 N N -1.991 116.701 118.700 -0.013 0.000 2.681 282 N HA -0.181 4.561 4.740 0.003 0.000 0.250 282 N C 0.538 176.042 175.510 -0.008 0.000 1.133 282 N CA 1.510 54.549 53.050 -0.019 0.000 0.732 282 N CB -1.025 37.447 38.487 -0.025 0.000 1.107 282 N HN 0.686 nan 8.380 nan 0.000 0.559 283 L N 1.554 122.776 121.223 -0.002 0.000 2.342 283 L HA 0.119 4.461 4.340 0.003 0.000 0.285 283 L C 0.801 177.674 176.870 0.004 0.000 1.095 283 L CA 0.050 54.891 54.840 0.002 0.000 0.843 283 L CB 0.308 42.370 42.059 0.005 0.000 1.201 283 L HN -0.053 nan 8.230 nan 0.000 0.445 284 E N 5.835 126.037 120.200 0.003 0.000 2.344 284 E HA 0.151 4.503 4.350 0.003 0.000 0.270 284 E C -1.980 174.625 176.600 0.008 0.000 1.021 284 E CA -1.592 54.812 56.400 0.006 0.000 0.887 284 E CB 0.440 30.143 29.700 0.005 0.000 0.997 284 E HN 0.367 nan 8.360 nan 0.000 0.429 285 P HA 0.006 nan 4.420 nan 0.000 0.274 285 P C -0.118 177.188 177.300 0.010 0.000 1.256 285 P CA -0.418 62.689 63.100 0.011 0.000 0.795 285 P CB 0.597 32.306 31.700 0.014 0.000 1.038 286 V N -1.909 118.010 119.914 0.009 0.000 3.051 286 V HA 0.067 4.189 4.120 0.003 0.000 0.306 286 V C 1.880 177.979 176.094 0.008 0.000 1.083 286 V CA -0.200 62.105 62.300 0.008 0.000 1.104 286 V CB -0.091 31.736 31.823 0.007 0.000 1.027 286 V HN 0.510 nan 8.190 nan 0.000 0.483 287 Q N 1.640 121.445 119.800 0.007 0.000 2.152 287 Q HA -0.173 4.169 4.340 0.003 0.000 0.206 287 Q C 1.556 177.560 176.000 0.007 0.000 0.985 287 Q CA 2.048 57.855 55.803 0.007 0.000 0.863 287 Q CB -0.493 28.248 28.738 0.006 0.000 0.904 287 Q HN 0.803 nan 8.270 nan 0.000 0.422 288 L N -0.477 120.750 121.223 0.007 0.000 2.079 288 L HA -0.132 4.210 4.340 0.003 0.000 0.210 288 L C 2.123 178.998 176.870 0.008 0.000 1.081 288 L CA 1.348 56.192 54.840 0.006 0.000 0.752 288 L CB -0.964 41.099 42.059 0.006 0.000 0.896 288 L HN 0.194 nan 8.230 nan 0.000 0.433 289 V N -0.240 119.680 119.914 0.009 0.000 2.358 289 V HA -0.275 3.847 4.120 0.003 0.000 0.246 289 V C 2.618 178.719 176.094 0.012 0.000 1.047 289 V CA 1.282 63.588 62.300 0.011 0.000 1.035 289 V CB -0.317 31.514 31.823 0.013 0.000 0.658 289 V HN 0.349 nan 8.190 nan 0.000 0.452 290 L N -0.444 120.786 121.223 0.012 0.000 2.093 290 L HA -0.144 4.198 4.340 0.003 0.000 0.208 290 L C 2.616 179.491 176.870 0.008 0.000 1.085 290 L CA 1.793 56.641 54.840 0.012 0.000 0.755 290 L CB -1.020 41.047 42.059 0.013 0.000 0.904 290 L HN 0.333 nan 8.230 nan 0.000 0.435 291 T N -0.610 113.948 114.554 0.007 0.000 2.737 291 T HA -0.203 4.149 4.350 0.003 0.000 0.265 291 T C 1.925 176.627 174.700 0.003 0.000 1.038 291 T CA 1.483 63.585 62.100 0.004 0.000 1.144 291 T CB -0.101 68.769 68.868 0.004 0.000 0.866 291 T HN 0.064 nan 8.240 nan 0.000 0.434 292 K N 1.933 122.336 120.400 0.005 0.000 2.032 292 K HA 0.057 4.379 4.320 0.003 0.000 0.209 292 K C 2.250 178.852 176.600 0.004 0.000 1.048 292 K CA 1.600 57.889 56.287 0.005 0.000 0.927 292 K CB -0.873 31.631 32.500 0.006 0.000 0.712 292 K HN 0.251 nan 8.250 nan 0.000 0.441 293 A N 0.568 123.392 122.820 0.007 0.000 1.902 293 A HA -0.190 4.131 4.320 0.003 0.000 0.217 293 A C 2.140 179.724 177.584 0.000 0.000 1.181 293 A CA 2.060 54.101 52.037 0.007 0.000 0.623 293 A CB -0.754 18.253 19.000 0.013 0.000 0.818 293 A HN 0.579 nan 8.150 nan 0.000 0.443 294 E N 0.503 120.702 120.200 -0.001 0.000 2.077 294 E HA -0.214 4.137 4.350 0.003 0.000 0.193 294 E C 1.762 178.357 176.600 -0.008 0.000 0.989 294 E CA 1.943 58.339 56.400 -0.007 0.000 0.800 294 E CB -0.376 29.321 29.700 -0.004 0.000 0.746 294 E HN 0.705 nan 8.360 nan 0.000 0.452 295 E N -0.346 119.852 120.200 -0.004 0.000 2.077 295 E HA -0.106 4.245 4.350 0.003 0.000 0.193 295 E C 2.158 178.755 176.600 -0.005 0.000 0.989 295 E CA 0.869 57.266 56.400 -0.004 0.000 0.800 295 E CB -0.018 29.681 29.700 -0.002 0.000 0.746 295 E HN 0.155 nan 8.360 nan 0.000 0.452 296 R N -0.489 120.009 120.500 -0.004 0.000 2.275 296 R HA 0.024 4.365 4.340 0.003 0.000 0.199 296 R C 1.174 177.470 176.300 -0.007 0.000 0.989 296 R CA 0.806 56.904 56.100 -0.003 0.000 1.016 296 R CB 0.263 30.563 30.300 0.001 0.000 0.918 296 R HN 0.315 nan 8.270 nan 0.000 0.473 297 G N 1.162 109.954 108.800 -0.012 0.000 2.176 297 G HA2 -0.240 3.722 3.960 0.003 0.000 0.252 297 G HA3 -0.240 3.722 3.960 0.003 0.000 0.252 297 G C -0.001 174.887 174.900 -0.019 0.000 1.024 297 G CA 0.218 45.306 45.100 -0.020 0.000 0.755 297 G HN 0.157 nan 8.290 nan 0.000 0.507 298 V N 2.821 122.729 119.914 -0.010 0.000 2.364 298 V HA 0.422 4.544 4.120 0.003 0.000 0.272 298 V C -1.091 175.003 176.094 0.001 0.000 1.036 298 V CA -1.467 60.833 62.300 -0.001 0.000 0.880 298 V CB 1.513 33.341 31.823 0.009 0.000 0.991 298 V HN 0.277 nan 8.190 nan 0.000 0.460 299 P HA 0.148 nan 4.420 nan 0.000 0.268 299 P C -0.829 176.520 177.300 0.083 0.000 1.205 299 P CA 0.051 63.159 63.100 0.015 0.000 0.771 299 P CB 1.311 33.011 31.700 -0.001 0.000 0.858 300 V N 5.150 125.136 119.914 0.120 0.000 2.407 300 V HA 0.353 4.475 4.120 0.003 0.000 0.291 300 V C 0.493 176.688 176.094 0.169 0.000 1.018 300 V CA -0.537 61.832 62.300 0.115 0.000 0.842 300 V CB 1.328 33.195 31.823 0.073 0.000 0.996 300 V HN 0.417 nan 8.190 nan 0.000 0.426 301 I N 5.488 126.126 120.570 0.114 0.000 2.377 301 I HA 0.443 4.615 4.170 0.003 0.000 0.293 301 I C -0.665 175.455 176.117 0.005 0.000 0.987 301 I CA -0.686 60.636 61.300 0.037 0.000 1.185 301 I CB 1.840 39.830 38.000 -0.017 0.000 1.341 301 I HN 0.413 nan 8.210 nan 0.000 0.455 302 L N 6.387 127.596 121.223 -0.023 0.000 2.322 302 L HA 0.586 4.928 4.340 0.003 0.000 0.281 302 L C -0.277 176.563 176.870 -0.051 0.000 1.014 302 L CA 0.273 55.099 54.840 -0.023 0.000 0.815 302 L CB 1.764 43.814 42.059 -0.015 0.000 1.247 302 L HN 0.591 nan 8.230 nan 0.000 0.421 303 T N 2.351 116.881 114.554 -0.040 0.000 2.876 303 T HA 0.539 4.890 4.350 0.003 0.000 0.289 303 T C 0.959 175.612 174.700 -0.078 0.000 1.014 303 T CA 0.005 62.064 62.100 -0.068 0.000 0.986 303 T CB 1.496 70.360 68.868 -0.007 0.000 1.021 303 T HN 0.750 nan 8.240 nan 0.000 0.458 304 G N 2.019 110.722 108.800 -0.163 0.000 2.511 304 G HA2 0.015 3.976 3.960 0.003 0.000 0.217 304 G HA3 0.015 3.976 3.960 0.003 0.000 0.217 304 G C 0.671 175.520 174.900 -0.086 0.000 1.133 304 G CA 0.278 45.298 45.100 -0.134 0.000 0.792 304 G HN 0.785 nan 8.290 nan 0.000 0.539 305 H N 1.728 120.787 119.070 -0.019 0.000 2.929 305 H HA 0.056 4.614 4.556 0.002 0.000 0.358 305 H C 0.376 175.695 175.328 -0.014 0.000 1.111 305 H CA 0.370 56.408 56.048 -0.017 0.000 1.409 305 H CB 0.640 30.390 29.762 -0.019 0.000 1.373 305 H HN 0.433 nan 8.280 nan 0.000 0.610 306 D N 0.621 121.100 120.400 0.131 0.000 2.387 306 D HA 0.011 4.653 4.640 0.003 0.000 0.251 306 D C 0.611 176.938 176.300 0.044 0.000 1.141 306 D CA -0.465 53.571 54.000 0.061 0.000 0.987 306 D CB 0.794 41.617 40.800 0.037 0.000 1.116 306 D HN 0.340 nan 8.370 nan 0.000 0.491 307 T N 0.357 114.924 114.554 0.022 0.000 2.653 307 T HA -0.177 4.175 4.350 0.003 0.000 0.268 307 T C 1.609 176.301 174.700 -0.013 0.000 1.035 307 T CA 0.691 62.795 62.100 0.006 0.000 1.154 307 T CB -0.235 68.632 68.868 -0.000 0.000 0.862 307 T HN 0.345 nan 8.240 nan 0.000 0.441 308 L N 1.103 122.317 121.223 -0.015 0.000 1.989 308 L HA -0.124 4.218 4.340 0.003 0.000 0.211 308 L C 2.427 179.265 176.870 -0.053 0.000 1.071 308 L CA 2.096 56.918 54.840 -0.030 0.000 0.749 308 L CB -1.669 40.377 42.059 -0.022 0.000 0.890 308 L HN 0.295 nan 8.230 nan 0.000 0.431 309 T N 0.419 114.938 114.554 -0.059 0.000 2.821 309 T HA -0.090 4.262 4.350 0.003 0.000 0.267 309 T C 1.921 176.482 174.700 -0.230 0.000 1.046 309 T CA 1.221 63.236 62.100 -0.141 0.000 1.139 309 T CB -0.251 68.542 68.868 -0.125 0.000 0.871 309 T HN 0.524 nan 8.240 nan 0.000 0.454 310 A N 0.965 123.711 122.820 -0.123 0.000 1.930 310 A HA -0.022 4.300 4.320 0.003 0.000 0.217 310 A C 2.557 180.090 177.584 -0.084 0.000 1.175 310 A CA 1.132 53.115 52.037 -0.089 0.000 0.627 310 A CB -0.935 18.075 19.000 0.017 0.000 0.815 310 A HN 0.354 nan 8.150 nan 0.000 0.443 311 V N 0.014 119.886 119.914 -0.069 0.000 2.343 311 V HA -0.242 3.880 4.120 0.003 0.000 0.247 311 V C 2.804 178.856 176.094 -0.070 0.000 1.051 311 V CA 2.363 64.627 62.300 -0.061 0.000 1.036 311 V CB -0.860 30.930 31.823 -0.055 0.000 0.654 311 V HN 0.570 nan 8.190 nan 0.000 0.451 312 S N -0.349 115.298 115.700 -0.088 0.000 2.356 312 S HA -0.181 4.290 4.470 0.003 0.000 0.223 312 S C 2.123 176.669 174.600 -0.090 0.000 1.032 312 S CA 1.205 59.354 58.200 -0.086 0.000 1.005 312 S CB -0.343 62.799 63.200 -0.098 0.000 0.867 312 S HN 0.445 nan 8.310 nan 0.000 0.449 313 R N 1.058 121.479 120.500 -0.130 0.000 2.105 313 R HA 0.047 4.389 4.340 0.003 0.000 0.239 313 R C 2.108 178.372 176.300 -0.060 0.000 1.135 313 R CA 0.920 56.954 56.100 -0.110 0.000 0.967 313 R CB -0.997 29.207 30.300 -0.159 0.000 0.861 313 R HN 0.428 nan 8.270 nan 0.000 0.442 314 L N 0.035 121.226 121.223 -0.054 0.000 2.341 314 L HA -0.011 4.330 4.340 0.003 0.000 0.214 314 L C 2.298 179.149 176.870 -0.032 0.000 1.115 314 L CA 0.571 55.391 54.840 -0.033 0.000 0.820 314 L CB -0.224 41.818 42.059 -0.028 0.000 0.944 314 L HN 0.180 nan 8.230 nan 0.000 0.452 315 E N -0.262 119.914 120.200 -0.041 0.000 2.106 315 E HA -0.213 4.139 4.350 0.003 0.000 0.192 315 E C 2.238 178.821 176.600 -0.029 0.000 0.984 315 E CA 1.056 57.435 56.400 -0.035 0.000 0.806 315 E CB 0.128 29.804 29.700 -0.040 0.000 0.750 315 E HN 0.209 nan 8.360 nan 0.000 0.458 316 S N -0.792 114.890 115.700 -0.031 0.000 2.507 316 S HA -0.059 4.412 4.470 0.003 0.000 0.235 316 S C 1.714 176.304 174.600 -0.018 0.000 0.988 316 S CA 0.826 59.012 58.200 -0.024 0.000 0.944 316 S CB 0.014 63.198 63.200 -0.026 0.000 0.762 316 S HN 0.337 nan 8.310 nan 0.000 0.526 317 V N -1.088 118.816 119.914 -0.018 0.000 3.573 317 V HA 0.488 4.610 4.120 0.003 0.000 0.270 317 V C 0.947 177.035 176.094 -0.010 0.000 1.221 317 V CA 1.609 63.902 62.300 -0.011 0.000 1.163 317 V CB -1.094 30.723 31.823 -0.010 0.000 0.847 317 V HN 0.633 nan 8.190 nan 0.000 0.468 318 F N -2.883 117.060 119.950 -0.013 0.000 3.484 318 F HA 0.465 4.994 4.527 0.003 0.000 0.276 318 F C 1.307 177.099 175.800 -0.014 0.000 1.186 318 F CA 0.819 58.812 58.000 -0.011 0.000 0.939 318 F CB 0.282 39.276 39.000 -0.009 0.000 2.132 318 F HN 1.033 nan 8.300 nan 0.000 0.272 319 G N -1.927 106.863 108.800 -0.015 0.000 4.366 319 G HA2 0.460 4.422 3.960 0.003 0.000 0.194 319 G HA3 0.460 4.422 3.960 0.003 0.000 0.194 319 G C 1.112 176.002 174.900 -0.017 0.000 1.275 319 G CA 2.129 47.219 45.100 -0.017 0.000 0.847 319 G HN 2.004 nan 8.290 nan 0.000 0.299 320 R N 0.987 121.479 120.500 -0.012 0.000 2.299 320 R HA 0.645 4.987 4.340 0.003 0.000 0.197 320 R C 2.067 178.361 176.300 -0.010 0.000 0.971 320 R CA 2.108 58.202 56.100 -0.010 0.000 1.030 320 R CB -1.525 28.772 30.300 -0.005 0.000 0.932 320 R HN 1.137 nan 8.270 nan 0.000 0.477 321 T N -0.216 114.331 114.554 -0.012 0.000 3.317 321 T HA 0.329 4.681 4.350 0.003 0.000 0.250 321 T C 0.856 175.544 174.700 -0.020 0.000 1.106 321 T CA -0.149 61.945 62.100 -0.011 0.000 0.986 321 T CB -0.257 68.606 68.868 -0.008 0.000 1.010 321 T HN 0.267 nan 8.240 nan 0.000 0.560 322 R N 1.045 121.528 120.500 -0.029 0.000 2.265 322 R HA 0.724 5.066 4.340 0.003 0.000 0.319 322 R C -0.609 175.651 176.300 -0.066 0.000 1.006 322 R CA -0.390 55.681 56.100 -0.049 0.000 0.880 322 R CB 0.168 30.438 30.300 -0.051 0.000 1.077 322 R HN 0.287 nan 8.270 nan 0.000 0.454 323 I N 0.382 120.892 120.570 -0.099 0.000 2.689 323 I HA 0.916 5.088 4.170 0.003 0.000 0.299 323 I C 0.690 176.595 176.117 -0.353 0.000 1.059 323 I CA -0.166 61.042 61.300 -0.154 0.000 1.055 323 I CB 0.722 38.680 38.000 -0.070 0.000 1.243 323 I HN 1.110 nan 8.210 nan 0.000 0.425 324 R N 2.486 122.545 120.500 -0.734 0.000 3.948 324 R HA 0.489 4.830 4.340 0.003 0.000 0.462 324 R C 1.872 177.833 176.300 -0.565 0.000 0.241 324 R CA 0.972 56.262 56.100 -1.350 0.000 1.455 324 R CB -2.180 27.451 30.300 -1.115 0.000 1.112 324 R HN 3.567 nan 8.270 nan 0.000 0.510 325 G N 0.000 108.560 108.800 -0.400 0.000 5.446 325 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 325 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 325 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925