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 2ba2_1_C DATA FIRST_RESID 205 DATA SEQUENCE GTRYVTHKQL DEKLKNFVTK TEFKEFQTVV MESFAVQNQN IDAQGEQIKE DATA SEQUENCE LQVEQKAQGK TLQLILEALQ GINKRLDNLE S 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 205 G HA2 0.000 nan 3.960 nan 0.000 0.244 205 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 205 G C 0.000 174.899 174.900 -0.001 0.000 0.946 205 G CA 0.000 45.118 45.100 0.030 0.000 0.502 206 T N -0.143 114.397 114.554 -0.023 0.000 2.851 206 T HA 0.003 4.356 4.350 0.005 0.000 0.262 206 T C 2.187 176.818 174.700 -0.116 0.000 1.043 206 T CA 1.896 63.964 62.100 -0.053 0.000 1.140 206 T CB 0.026 68.866 68.868 -0.047 0.000 0.872 206 T HN 0.320 nan 8.240 nan 0.000 0.446 207 R N -1.593 118.790 120.500 -0.196 0.000 2.066 207 R HA 0.117 4.460 4.340 0.005 0.000 0.224 207 R C -0.172 175.800 176.300 -0.546 0.000 1.122 207 R CA 0.627 56.466 56.100 -0.435 0.000 0.974 207 R CB 0.120 30.020 30.300 -0.666 0.000 0.871 207 R HN 0.355 nan 8.270 nan 0.000 0.435 208 Y N -0.440 119.846 120.300 -0.023 0.000 2.496 208 Y HA 0.335 4.887 4.550 0.004 0.000 0.331 208 Y C -0.010 175.863 175.900 -0.045 0.000 1.140 208 Y CA -1.293 56.786 58.100 -0.035 0.000 1.166 208 Y CB 1.380 39.819 38.460 -0.036 0.000 1.249 208 Y HN -0.315 nan 8.280 nan 0.000 0.479 209 V N 2.110 122.088 119.914 0.108 0.000 2.637 209 V HA 0.192 4.315 4.120 0.005 0.000 0.296 209 V C 0.421 176.496 176.094 -0.032 0.000 1.046 209 V CA -0.422 61.886 62.300 0.012 0.000 1.066 209 V CB 0.627 32.437 31.823 -0.023 0.000 0.968 209 V HN 0.928 nan 8.190 nan 0.000 0.483 210 T N 1.063 115.597 114.554 -0.033 0.000 2.927 210 T HA 0.305 4.658 4.350 0.005 0.000 0.281 210 T C 1.083 175.731 174.700 -0.088 0.000 0.998 210 T CA -0.530 61.543 62.100 -0.045 0.000 1.019 210 T CB 0.942 69.824 68.868 0.024 0.000 1.061 210 T HN 0.614 nan 8.240 nan 0.000 0.518 211 H N 0.160 119.241 119.070 0.017 0.000 2.456 211 H HA -0.009 4.550 4.556 0.005 0.000 0.296 211 H C 2.061 177.397 175.328 0.013 0.000 1.079 211 H CA 1.510 57.564 56.048 0.011 0.000 1.322 211 H CB 0.191 29.957 29.762 0.007 0.000 1.388 211 H HN 0.666 nan 8.280 nan 0.000 0.538 212 K N 1.037 121.506 120.400 0.116 0.000 2.062 212 K HA -0.114 4.209 4.320 0.005 0.000 0.205 212 K C 2.005 178.635 176.600 0.049 0.000 1.051 212 K CA 0.916 57.248 56.287 0.074 0.000 0.941 212 K CB 0.226 32.760 32.500 0.057 0.000 0.719 212 K HN 0.354 nan 8.250 nan 0.000 0.440 213 Q N 0.400 120.219 119.800 0.033 0.000 2.119 213 Q HA -0.156 4.186 4.340 0.005 0.000 0.201 213 Q C 2.074 178.087 176.000 0.020 0.000 0.972 213 Q CA 0.969 56.786 55.803 0.022 0.000 0.847 213 Q CB -0.058 28.686 28.738 0.010 0.000 0.903 213 Q HN 0.197 nan 8.270 nan 0.000 0.433 214 L N 1.255 122.482 121.223 0.007 0.000 2.027 214 L HA -0.146 4.197 4.340 0.005 0.000 0.206 214 L C 1.429 178.318 176.870 0.031 0.000 1.074 214 L CA 1.907 56.747 54.840 -0.000 0.000 0.745 214 L CB -0.452 41.588 42.059 -0.032 0.000 0.898 214 L HN 0.046 nan 8.230 nan 0.000 0.433 215 D N -0.334 120.097 120.400 0.052 0.000 2.123 215 D HA -0.215 4.428 4.640 0.005 0.000 0.196 215 D C 2.086 178.423 176.300 0.062 0.000 0.992 215 D CA 1.248 55.284 54.000 0.060 0.000 0.833 215 D CB -0.128 40.711 40.800 0.063 0.000 0.954 215 D HN 0.461 nan 8.370 nan 0.000 0.455 216 E N 1.139 121.372 120.200 0.056 0.000 2.077 216 E HA -0.191 4.162 4.350 0.005 0.000 0.193 216 E C 1.780 178.427 176.600 0.079 0.000 0.989 216 E CA 1.081 57.515 56.400 0.056 0.000 0.800 216 E CB 0.086 29.812 29.700 0.044 0.000 0.746 216 E HN 0.023 nan 8.360 nan 0.000 0.452 217 K N 0.361 120.814 120.400 0.088 0.000 2.057 217 K HA 0.018 4.341 4.320 0.005 0.000 0.206 217 K C 2.217 178.971 176.600 0.257 0.000 1.050 217 K CA 0.833 57.208 56.287 0.147 0.000 0.935 217 K CB -0.289 32.269 32.500 0.097 0.000 0.715 217 K HN 0.150 nan 8.250 nan 0.000 0.439 218 L N 0.614 121.942 121.223 0.176 0.000 2.362 218 L HA -0.137 4.206 4.340 0.005 0.000 0.219 218 L C 1.793 178.805 176.870 0.237 0.000 1.134 218 L CA 0.898 55.874 54.840 0.227 0.000 0.807 218 L CB -0.304 41.808 42.059 0.089 0.000 0.927 218 L HN 0.158 nan 8.230 nan 0.000 0.447 219 K N 0.982 121.474 120.400 0.153 0.000 2.211 219 K HA -0.163 4.160 4.320 0.005 0.000 0.204 219 K C 1.165 177.802 176.600 0.063 0.000 1.047 219 K CA 1.669 58.011 56.287 0.091 0.000 0.935 219 K CB -0.231 32.303 32.500 0.056 0.000 0.728 219 K HN 0.539 nan 8.250 nan 0.000 0.452 220 N N -0.414 118.320 118.700 0.057 0.000 2.268 220 N HA 0.048 4.791 4.740 0.005 0.000 0.204 220 N C -0.480 174.786 175.510 -0.406 0.000 1.124 220 N CA -0.004 52.953 53.050 -0.155 0.000 0.838 220 N CB 0.139 38.488 38.487 -0.231 0.000 0.994 220 N HN -0.097 nan 8.380 nan 0.000 0.489 221 F N -0.222 119.727 119.950 -0.001 0.000 2.538 221 F HA 0.488 5.015 4.527 -0.001 0.000 0.325 221 F C 0.295 176.096 175.800 0.002 0.000 1.066 221 F CA -1.423 56.575 58.000 -0.004 0.000 0.946 221 F CB 1.379 40.375 39.000 -0.007 0.000 1.199 221 F HN -0.277 nan 8.300 nan 0.000 0.473 222 V N 1.453 121.464 119.914 0.162 0.000 2.530 222 V HA 0.248 4.371 4.120 0.005 0.000 0.282 222 V C 0.315 176.480 176.094 0.119 0.000 1.048 222 V CA -0.698 61.668 62.300 0.110 0.000 0.997 222 V CB 0.868 32.744 31.823 0.088 0.000 0.987 222 V HN 0.871 nan 8.190 nan 0.000 0.477 223 T N 2.292 116.913 114.554 0.112 0.000 2.882 223 T HA 0.288 4.641 4.350 0.005 0.000 0.287 223 T C 1.029 175.813 174.700 0.140 0.000 1.014 223 T CA -0.755 61.408 62.100 0.104 0.000 1.049 223 T CB 1.123 70.045 68.868 0.089 0.000 1.001 223 T HN 0.501 nan 8.240 nan 0.000 0.525 224 K N 1.056 121.531 120.400 0.125 0.000 2.103 224 K HA -0.093 4.230 4.320 0.005 0.000 0.207 224 K C 2.410 179.134 176.600 0.206 0.000 1.048 224 K CA 1.527 57.923 56.287 0.182 0.000 0.930 224 K CB -0.996 31.580 32.500 0.126 0.000 0.716 224 K HN 0.755 nan 8.250 nan 0.000 0.444 225 T N 1.503 116.139 114.554 0.136 0.000 2.684 225 T HA -0.149 4.204 4.350 0.005 0.000 0.267 225 T C 1.762 176.534 174.700 0.120 0.000 1.036 225 T CA 1.524 63.689 62.100 0.109 0.000 1.148 225 T CB -0.104 68.810 68.868 0.077 0.000 0.863 225 T HN 0.396 nan 8.240 nan 0.000 0.436 226 E N 0.106 120.387 120.200 0.136 0.000 2.047 226 E HA -0.067 4.286 4.350 0.005 0.000 0.191 226 E C 1.915 178.634 176.600 0.199 0.000 0.987 226 E CA 0.862 57.342 56.400 0.135 0.000 0.799 226 E CB -0.274 29.494 29.700 0.112 0.000 0.752 226 E HN 0.434 nan 8.360 nan 0.000 0.449 227 F N 2.320 122.328 119.950 0.096 0.000 2.046 227 F HA -0.210 4.325 4.527 0.014 0.000 0.297 227 F C 1.962 177.851 175.800 0.148 0.000 1.123 227 F CA 1.696 59.776 58.000 0.133 0.000 1.199 227 F CB -0.053 39.008 39.000 0.102 0.000 0.972 227 F HN -0.221 nan 8.300 nan 0.000 0.474 228 K N 0.001 120.411 120.400 0.017 0.000 2.097 228 K HA -0.237 4.086 4.320 0.005 0.000 0.206 228 K C 2.155 178.702 176.600 -0.088 0.000 1.049 228 K CA 1.637 57.854 56.287 -0.116 0.000 0.933 228 K CB -0.387 32.135 32.500 0.038 0.000 0.717 228 K HN 0.462 nan 8.250 nan 0.000 0.442 229 E N 0.404 120.610 120.200 0.010 0.000 2.058 229 E HA -0.237 4.116 4.350 0.005 0.000 0.194 229 E C 1.834 178.459 176.600 0.041 0.000 0.997 229 E CA 1.220 57.639 56.400 0.031 0.000 0.801 229 E CB -0.123 29.618 29.700 0.068 0.000 0.746 229 E HN 0.235 nan 8.360 nan 0.000 0.450 230 F N 1.761 121.646 119.950 -0.108 0.000 2.186 230 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 230 F C 2.188 177.889 175.800 -0.165 0.000 1.090 230 F CA 1.543 59.475 58.000 -0.115 0.000 1.307 230 F CB -0.293 38.654 39.000 -0.089 0.000 1.019 230 F HN 0.066 nan 8.300 nan 0.000 0.489 231 Q N -0.529 119.046 119.800 -0.374 0.000 2.096 231 Q HA -0.220 4.123 4.340 0.005 0.000 0.204 231 Q C 2.273 178.089 176.000 -0.307 0.000 0.982 231 Q CA 2.549 58.085 55.803 -0.445 0.000 0.850 231 Q CB -0.612 27.856 28.738 -0.451 0.000 0.901 231 Q HN 0.591 nan 8.270 nan 0.000 0.422 232 T N -1.830 112.600 114.554 -0.207 0.000 2.821 232 T HA -0.081 4.272 4.350 0.005 0.000 0.267 232 T C 2.002 176.614 174.700 -0.146 0.000 1.046 232 T CA 1.202 63.221 62.100 -0.134 0.000 1.139 232 T CB -0.549 68.272 68.868 -0.079 0.000 0.871 232 T HN 0.041 nan 8.240 nan 0.000 0.454 233 V N 1.320 121.125 119.914 -0.183 0.000 2.343 233 V HA -0.112 4.011 4.120 0.005 0.000 0.247 233 V C 2.945 178.881 176.094 -0.262 0.000 1.051 233 V CA 1.390 63.587 62.300 -0.172 0.000 1.036 233 V CB -0.647 31.112 31.823 -0.106 0.000 0.654 233 V HN 0.410 nan 8.190 nan 0.000 0.451 234 V N -0.704 118.945 119.914 -0.441 0.000 2.307 234 V HA -0.243 3.880 4.120 0.005 0.000 0.245 234 V C 2.495 178.498 176.094 -0.152 0.000 1.045 234 V CA 1.734 63.784 62.300 -0.417 0.000 1.024 234 V CB -0.562 30.934 31.823 -0.545 0.000 0.651 234 V HN 0.393 nan 8.190 nan 0.000 0.449 235 M N -0.303 119.249 119.600 -0.080 0.000 2.159 235 M HA -0.165 4.318 4.480 0.005 0.000 0.263 235 M C 2.155 178.473 176.300 0.030 0.000 1.063 235 M CA 1.624 56.949 55.300 0.041 0.000 1.110 235 M CB -1.220 31.369 32.600 -0.018 0.000 1.374 235 M HN 0.510 nan 8.290 nan 0.000 0.411 236 E N -0.164 120.014 120.200 -0.038 0.000 2.152 236 E HA -0.108 4.245 4.350 0.005 0.000 0.192 236 E C 1.937 178.515 176.600 -0.038 0.000 0.983 236 E CA 1.209 57.591 56.400 -0.030 0.000 0.818 236 E CB 0.285 29.958 29.700 -0.045 0.000 0.758 236 E HN 0.363 nan 8.360 nan 0.000 0.467 237 S N 0.024 115.665 115.700 -0.099 0.000 2.356 237 S HA -0.118 4.355 4.470 0.005 0.000 0.223 237 S C 1.539 176.062 174.600 -0.128 0.000 1.032 237 S CA 1.095 59.200 58.200 -0.157 0.000 1.005 237 S CB -0.396 62.634 63.200 -0.283 0.000 0.867 237 S HN 0.319 nan 8.310 nan 0.000 0.449 238 F N 1.797 121.710 119.950 -0.062 0.000 2.134 238 F HA -0.163 4.366 4.527 0.004 0.000 0.299 238 F C 2.591 178.368 175.800 -0.038 0.000 1.097 238 F CA 0.765 58.736 58.000 -0.048 0.000 1.264 238 F CB -0.438 38.530 39.000 -0.054 0.000 1.001 238 F HN 0.193 nan 8.300 nan 0.000 0.479 239 A N -0.139 122.771 122.820 0.149 0.000 1.883 239 A HA -0.175 4.148 4.320 0.005 0.000 0.217 239 A C 2.283 179.894 177.584 0.045 0.000 1.186 239 A CA 2.098 54.179 52.037 0.073 0.000 0.624 239 A CB -1.223 17.800 19.000 0.038 0.000 0.822 239 A HN 0.171 nan 8.150 nan 0.000 0.444 240 V N -0.048 119.880 119.914 0.023 0.000 2.358 240 V HA -0.288 3.835 4.120 0.005 0.000 0.246 240 V C 2.654 178.756 176.094 0.014 0.000 1.047 240 V CA 2.165 64.469 62.300 0.008 0.000 1.035 240 V CB -0.911 30.906 31.823 -0.011 0.000 0.658 240 V HN 0.627 nan 8.190 nan 0.000 0.452 241 Q N -0.071 119.739 119.800 0.018 0.000 2.079 241 Q HA -0.179 4.164 4.340 0.005 0.000 0.200 241 Q C 2.166 178.195 176.000 0.048 0.000 0.974 241 Q CA 1.491 57.309 55.803 0.025 0.000 0.840 241 Q CB -0.297 28.453 28.738 0.019 0.000 0.898 241 Q HN 0.599 nan 8.270 nan 0.000 0.430 242 N N 0.698 119.444 118.700 0.076 0.000 2.289 242 N HA -0.160 4.583 4.740 0.005 0.000 0.184 242 N C 1.592 177.123 175.510 0.035 0.000 1.016 242 N CA 0.869 53.957 53.050 0.063 0.000 0.872 242 N CB -0.147 38.383 38.487 0.072 0.000 0.973 242 N HN 0.286 nan 8.380 nan 0.000 0.433 243 Q N 0.508 120.325 119.800 0.029 0.000 2.123 243 Q HA -0.018 4.325 4.340 0.005 0.000 0.199 243 Q C 0.925 176.933 176.000 0.014 0.000 0.966 243 Q CA 1.042 56.855 55.803 0.017 0.000 0.845 243 Q CB 0.076 28.822 28.738 0.013 0.000 0.907 243 Q HN 0.312 nan 8.270 nan 0.000 0.439 244 N N 0.353 119.062 118.700 0.015 0.000 2.171 244 N HA -0.063 4.680 4.740 0.005 0.000 0.184 244 N C 1.764 177.282 175.510 0.013 0.000 1.021 244 N CA 1.047 54.103 53.050 0.011 0.000 0.854 244 N CB -0.119 38.373 38.487 0.009 0.000 0.994 244 N HN 0.217 nan 8.380 nan 0.000 0.426 245 I N 0.768 121.349 120.570 0.019 0.000 2.226 245 I HA -0.245 3.928 4.170 0.005 0.000 0.245 245 I C 1.300 177.425 176.117 0.013 0.000 1.100 245 I CA 1.144 62.455 61.300 0.018 0.000 1.374 245 I CB -0.213 37.803 38.000 0.027 0.000 1.057 245 I HN 0.137 nan 8.210 nan 0.000 0.413 246 D N 0.994 121.401 120.400 0.013 0.000 2.144 246 D HA -0.107 4.536 4.640 0.005 0.000 0.200 246 D C 2.276 178.580 176.300 0.006 0.000 0.978 246 D CA 1.467 55.472 54.000 0.008 0.000 0.833 246 D CB -0.044 40.760 40.800 0.007 0.000 0.961 246 D HN 0.340 nan 8.370 nan 0.000 0.470 247 A N 0.909 123.733 122.820 0.007 0.000 1.902 247 A HA -0.217 4.106 4.320 0.005 0.000 0.217 247 A C 2.128 179.714 177.584 0.005 0.000 1.181 247 A CA 1.323 53.362 52.037 0.005 0.000 0.623 247 A CB -0.559 18.444 19.000 0.005 0.000 0.818 247 A HN 0.202 nan 8.150 nan 0.000 0.443 248 Q N -0.891 118.912 119.800 0.006 0.000 2.119 248 Q HA -0.072 4.271 4.340 0.005 0.000 0.201 248 Q C 2.181 178.184 176.000 0.005 0.000 0.972 248 Q CA 1.002 56.808 55.803 0.005 0.000 0.847 248 Q CB -0.371 28.370 28.738 0.006 0.000 0.903 248 Q HN 0.692 nan 8.270 nan 0.000 0.433 249 G N 0.859 109.662 108.800 0.005 0.000 2.422 249 G HA2 -0.309 3.654 3.960 0.005 0.000 0.218 249 G HA3 -0.309 3.654 3.960 0.005 0.000 0.218 249 G C 1.284 176.186 174.900 0.003 0.000 1.146 249 G CA 1.024 46.126 45.100 0.004 0.000 0.769 249 G HN 0.279 nan 8.290 nan 0.000 0.547 250 E N 0.749 120.950 120.200 0.003 0.000 2.077 250 E HA -0.116 4.237 4.350 0.005 0.000 0.193 250 E C 2.545 179.146 176.600 0.002 0.000 0.989 250 E CA 1.386 57.787 56.400 0.002 0.000 0.800 250 E CB -0.327 29.374 29.700 0.002 0.000 0.746 250 E HN 0.579 nan 8.360 nan 0.000 0.452 251 Q N -0.236 119.565 119.800 0.002 0.000 2.124 251 Q HA -0.105 4.238 4.340 0.005 0.000 0.202 251 Q C 2.354 178.355 176.000 0.002 0.000 0.977 251 Q CA 1.493 57.298 55.803 0.002 0.000 0.850 251 Q CB -0.130 28.609 28.738 0.002 0.000 0.901 251 Q HN 0.401 nan 8.270 nan 0.000 0.429 252 I N 0.570 121.141 120.570 0.002 0.000 2.252 252 I HA -0.260 3.913 4.170 0.005 0.000 0.245 252 I C 2.366 178.484 176.117 0.002 0.000 1.102 252 I CA 0.934 62.235 61.300 0.002 0.000 1.385 252 I CB -0.135 37.867 38.000 0.003 0.000 1.064 252 I HN 0.074 nan 8.210 nan 0.000 0.414 253 K N 1.470 121.871 120.400 0.002 0.000 2.057 253 K HA -0.198 4.125 4.320 0.005 0.000 0.207 253 K C 1.856 178.457 176.600 0.001 0.000 1.049 253 K CA 1.636 57.924 56.287 0.001 0.000 0.931 253 K CB -0.153 32.348 32.500 0.001 0.000 0.714 253 K HN 0.322 nan 8.250 nan 0.000 0.440 254 E N -0.044 120.157 120.200 0.001 0.000 2.077 254 E HA -0.177 4.176 4.350 0.005 0.000 0.193 254 E C 2.051 178.652 176.600 0.001 0.000 0.989 254 E CA 1.346 57.747 56.400 0.001 0.000 0.800 254 E CB -0.159 29.542 29.700 0.001 0.000 0.746 254 E HN 0.235 nan 8.360 nan 0.000 0.452 255 L N 0.837 122.061 121.223 0.001 0.000 2.056 255 L HA -0.233 4.110 4.340 0.005 0.000 0.207 255 L C 2.591 179.462 176.870 0.001 0.000 1.078 255 L CA 1.249 56.090 54.840 0.001 0.000 0.749 255 L CB -0.282 41.778 42.059 0.001 0.000 0.901 255 L HN 0.153 nan 8.230 nan 0.000 0.433 256 Q N -0.787 119.013 119.800 0.001 0.000 2.096 256 Q HA -0.200 4.143 4.340 0.005 0.000 0.204 256 Q C 2.299 178.299 176.000 0.001 0.000 0.982 256 Q CA 1.642 57.445 55.803 0.001 0.000 0.850 256 Q CB -0.157 28.581 28.738 0.001 0.000 0.901 256 Q HN 0.370 nan 8.270 nan 0.000 0.422 257 V N 0.655 120.569 119.914 0.001 0.000 2.358 257 V HA -0.219 3.904 4.120 0.005 0.000 0.246 257 V C 2.107 178.202 176.094 0.000 0.000 1.047 257 V CA 1.894 64.194 62.300 0.000 0.000 1.035 257 V CB -0.434 31.389 31.823 0.000 0.000 0.658 257 V HN 0.299 nan 8.190 nan 0.000 0.452 258 E N 0.234 120.434 120.200 0.001 0.000 2.150 258 E HA -0.219 4.133 4.350 0.005 0.000 0.193 258 E C 2.130 178.731 176.600 0.001 0.000 0.985 258 E CA 1.146 57.546 56.400 0.001 0.000 0.814 258 E CB -0.256 29.445 29.700 0.001 0.000 0.752 258 E HN 0.540 nan 8.360 nan 0.000 0.466 259 Q N 0.519 120.320 119.800 0.001 0.000 2.119 259 Q HA -0.086 4.257 4.340 0.005 0.000 0.201 259 Q C 1.924 177.925 176.000 0.001 0.000 0.972 259 Q CA 1.742 57.545 55.803 0.001 0.000 0.847 259 Q CB -0.113 28.626 28.738 0.001 0.000 0.903 259 Q HN 0.217 nan 8.270 nan 0.000 0.433 260 K N -1.076 119.325 120.400 0.001 0.000 2.062 260 K HA -0.035 4.288 4.320 0.005 0.000 0.205 260 K C 1.880 178.480 176.600 0.000 0.000 1.051 260 K CA 0.967 57.255 56.287 0.000 0.000 0.941 260 K CB -0.198 32.302 32.500 0.000 0.000 0.719 260 K HN 0.225 nan 8.250 nan 0.000 0.440 261 A N 1.157 123.977 122.820 0.000 0.000 1.908 261 A HA -0.231 4.092 4.320 0.005 0.000 0.218 261 A C 2.012 179.596 177.584 0.000 0.000 1.181 261 A CA 1.555 53.592 52.037 0.000 0.000 0.627 261 A CB -0.557 18.443 19.000 0.000 0.000 0.818 261 A HN 0.445 nan 8.150 nan 0.000 0.445 262 Q N -1.021 118.779 119.800 0.000 0.000 2.124 262 Q HA -0.104 4.239 4.340 0.005 0.000 0.202 262 Q C 2.186 178.187 176.000 0.000 0.000 0.977 262 Q CA 1.118 56.921 55.803 0.000 0.000 0.850 262 Q CB -0.408 28.331 28.738 0.000 0.000 0.901 262 Q HN 0.702 nan 8.270 nan 0.000 0.429 263 G N 1.181 109.981 108.800 0.000 0.000 2.432 263 G HA2 -0.270 3.693 3.960 0.005 0.000 0.219 263 G HA3 -0.270 3.693 3.960 0.005 0.000 0.219 263 G C 1.345 176.246 174.900 0.000 0.000 1.135 263 G CA 0.770 45.870 45.100 0.000 0.000 0.767 263 G HN 0.208 nan 8.290 nan 0.000 0.550 264 K N -0.158 120.242 120.400 0.000 0.000 2.062 264 K HA -0.048 4.275 4.320 0.005 0.000 0.205 264 K C 2.554 179.154 176.600 0.000 0.000 1.051 264 K CA 1.530 57.817 56.287 0.000 0.000 0.941 264 K CB -0.247 32.253 32.500 0.000 0.000 0.719 264 K HN 0.213 nan 8.250 nan 0.000 0.440 265 T N 2.085 116.639 114.554 0.000 0.000 2.708 265 T HA -0.133 4.220 4.350 0.005 0.000 0.266 265 T C 1.770 176.470 174.700 0.000 0.000 1.037 265 T CA 1.194 63.294 62.100 0.000 0.000 1.146 265 T CB -0.154 68.714 68.868 0.000 0.000 0.865 265 T HN 0.155 nan 8.240 nan 0.000 0.435 266 L N 0.752 121.975 121.223 0.000 0.000 2.012 266 L HA -0.200 4.143 4.340 0.005 0.000 0.210 266 L C 2.911 179.781 176.870 0.000 0.000 1.073 266 L CA 1.563 56.403 54.840 0.000 0.000 0.748 266 L CB -0.470 41.589 42.059 0.000 0.000 0.891 266 L HN 0.282 nan 8.230 nan 0.000 0.431 267 Q N 0.281 120.082 119.800 0.000 0.000 2.096 267 Q HA -0.218 4.125 4.340 0.005 0.000 0.204 267 Q C 2.098 178.098 176.000 0.000 0.000 0.982 267 Q CA 1.798 57.601 55.803 0.000 0.000 0.850 267 Q CB -0.332 28.406 28.738 0.000 0.000 0.901 267 Q HN 0.478 nan 8.270 nan 0.000 0.422 268 L N -0.534 120.689 121.223 0.000 0.000 2.046 268 L HA -0.157 4.186 4.340 0.005 0.000 0.208 268 L C 2.376 179.246 176.870 0.000 0.000 1.077 268 L CA 1.087 55.927 54.840 0.000 0.000 0.747 268 L CB -0.459 41.600 42.059 0.000 0.000 0.896 268 L HN 0.287 nan 8.230 nan 0.000 0.432 269 I N -0.610 119.961 120.570 0.000 0.000 2.226 269 I HA -0.304 3.869 4.170 0.005 0.000 0.245 269 I C 2.340 178.457 176.117 0.000 0.000 1.100 269 I CA 1.041 62.341 61.300 0.000 0.000 1.374 269 I CB -0.155 37.845 38.000 0.000 0.000 1.057 269 I HN 0.190 nan 8.210 nan 0.000 0.413 270 L N 0.472 121.696 121.223 0.000 0.000 2.083 270 L HA -0.204 4.138 4.340 0.005 0.000 0.209 270 L C 2.427 179.297 176.870 0.000 0.000 1.083 270 L CA 1.769 56.609 54.840 0.000 0.000 0.752 270 L CB -0.842 41.218 42.059 0.000 0.000 0.899 270 L HN 0.259 nan 8.230 nan 0.000 0.433 271 E N -0.757 119.443 120.200 0.000 0.000 2.047 271 E HA -0.174 4.179 4.350 0.005 0.000 0.191 271 E C 2.294 178.894 176.600 0.000 0.000 0.987 271 E CA 1.053 57.453 56.400 0.000 0.000 0.799 271 E CB -0.292 29.408 29.700 0.000 0.000 0.752 271 E HN 0.483 nan 8.360 nan 0.000 0.449 272 A N 1.706 124.527 122.820 0.000 0.000 1.908 272 A HA -0.185 4.138 4.320 0.005 0.000 0.218 272 A C 2.250 179.834 177.584 0.000 0.000 1.181 272 A CA 1.189 53.226 52.037 0.000 0.000 0.627 272 A CB -0.763 18.237 19.000 0.000 0.000 0.818 272 A HN 0.138 nan 8.150 nan 0.000 0.445 273 L N -1.123 120.101 121.223 0.000 0.000 2.131 273 L HA -0.230 4.113 4.340 0.005 0.000 0.210 273 L C 2.837 179.707 176.870 0.000 0.000 1.092 273 L CA 1.659 56.499 54.840 0.000 0.000 0.759 273 L CB -0.419 41.640 42.059 0.000 0.000 0.903 273 L HN 0.498 nan 8.230 nan 0.000 0.435 274 Q N 0.398 120.198 119.800 0.000 0.000 2.119 274 Q HA -0.105 4.238 4.340 0.005 0.000 0.201 274 Q C 2.089 178.089 176.000 0.000 0.000 0.972 274 Q CA 1.878 57.681 55.803 0.000 0.000 0.847 274 Q CB -0.460 28.278 28.738 0.000 0.000 0.903 274 Q HN 0.366 nan 8.270 nan 0.000 0.433 275 G N 0.272 109.073 108.800 0.000 0.000 2.408 275 G HA2 -0.170 3.793 3.960 0.005 0.000 0.217 275 G HA3 -0.170 3.793 3.960 0.005 0.000 0.217 275 G C 1.442 176.342 174.900 0.000 0.000 1.150 275 G CA 0.782 45.882 45.100 0.000 0.000 0.776 275 G HN 0.408 nan 8.290 nan 0.000 0.542 276 I N 0.993 121.563 120.570 0.000 0.000 2.226 276 I HA -0.154 4.019 4.170 0.005 0.000 0.245 276 I C 2.419 178.536 176.117 0.000 0.000 1.100 276 I CA 0.708 62.008 61.300 0.000 0.000 1.374 276 I CB -0.155 37.845 38.000 0.000 0.000 1.057 276 I HN 0.065 nan 8.210 nan 0.000 0.413 277 N N 1.063 119.763 118.700 0.000 0.000 2.244 277 N HA -0.138 4.605 4.740 0.005 0.000 0.183 277 N C 1.713 177.223 175.510 0.000 0.000 1.016 277 N CA 1.119 54.169 53.050 0.000 0.000 0.866 277 N CB -0.117 38.370 38.487 0.000 0.000 0.980 277 N HN 0.413 nan 8.380 nan 0.000 0.430 278 K N 0.801 121.201 120.400 0.000 0.000 2.057 278 K HA 0.007 4.330 4.320 0.005 0.000 0.206 278 K C 2.092 178.692 176.600 0.000 0.000 1.050 278 K CA 0.818 57.105 56.287 0.000 0.000 0.935 278 K CB -0.033 32.467 32.500 0.000 0.000 0.715 278 K HN 0.144 nan 8.250 nan 0.000 0.439 279 R N 0.830 121.330 120.500 0.000 0.000 2.092 279 R HA -0.035 4.308 4.340 0.005 0.000 0.231 279 R C 2.371 178.671 176.300 0.000 0.000 1.119 279 R CA 0.955 57.055 56.100 0.000 0.000 0.970 279 R CB -0.331 29.969 30.300 0.000 0.000 0.864 279 R HN 0.138 nan 8.270 nan 0.000 0.440 280 L N 0.712 121.935 121.223 0.000 0.000 2.027 280 L HA -0.194 4.149 4.340 0.005 0.000 0.206 280 L C 1.693 178.563 176.870 0.000 0.000 1.074 280 L CA 1.193 56.033 54.840 0.000 0.000 0.745 280 L CB -0.414 41.645 42.059 0.000 0.000 0.898 280 L HN 0.184 nan 8.230 nan 0.000 0.433 281 D N -0.338 120.062 120.400 0.000 0.000 2.218 281 D HA -0.198 4.445 4.640 0.005 0.000 0.204 281 D C 1.870 178.170 176.300 0.000 0.000 0.976 281 D CA 0.859 54.859 54.000 0.000 0.000 0.853 281 D CB -0.377 40.423 40.800 0.000 0.000 0.939 281 D HN 0.331 nan 8.370 nan 0.000 0.481 282 N N 0.850 119.550 118.700 0.000 0.000 2.309 282 N HA -0.107 4.636 4.740 0.005 0.000 0.182 282 N C 1.564 177.074 175.510 0.000 0.000 1.018 282 N CA 0.495 53.545 53.050 0.000 0.000 0.876 282 N CB 0.067 38.554 38.487 0.000 0.000 0.972 282 N HN 0.241 nan 8.380 nan 0.000 0.434 283 L N -0.083 121.140 121.223 0.000 0.000 2.585 283 L HA 0.219 4.562 4.340 0.005 0.000 0.226 283 L C 0.589 177.459 176.870 0.000 0.000 1.113 283 L CA -0.204 54.636 54.840 0.000 0.000 0.876 283 L CB 0.037 42.096 42.059 0.000 0.000 1.072 283 L HN -0.047 nan 8.230 nan 0.000 0.468 284 E N 0.824 121.024 120.200 0.000 0.000 2.392 284 E HA 0.088 4.441 4.350 0.005 0.000 0.256 284 E C 0.626 177.226 176.600 0.000 0.000 1.145 284 E CA 0.068 56.468 56.400 0.000 0.000 0.929 284 E CB 0.685 30.386 29.700 0.000 0.000 0.998 284 E HN 0.205 nan 8.360 nan 0.000 0.442 285 S N 0.000 115.700 115.700 0.000 0.000 0.000 285 S HA 0.000 4.473 4.470 0.005 0.000 0.000 285 S CA 0.000 58.200 58.200 0.000 0.000 0.000 285 S CB 0.000 63.200 63.200 0.000 0.000 0.000 285 S HN 0.000 nan 8.310 nan 0.000 0.000