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 3klt_1_D DATA FIRST_RESID 265 DATA SEQUENCE LTAALRDVRQ QYESVAAKNL QEAEEWYKSK FADLSEAANR NNDALRQAKQ DATA SEQUENCE ESTEYRRQVQ SLTCEVDALK 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 265 L HA 0.000 nan 4.340 nan 0.000 0.000 265 L C 0.000 176.868 176.870 -0.003 0.000 0.000 265 L CA 0.000 54.838 54.840 -0.003 0.000 0.000 265 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 266 T N -0.926 113.627 114.554 -0.003 0.000 3.065 266 T HA 0.135 4.485 4.350 0.000 0.000 0.252 266 T C 1.298 175.998 174.700 -0.001 0.000 1.099 266 T CA 0.542 62.640 62.100 -0.003 0.000 1.063 266 T CB 0.317 69.183 68.868 -0.003 0.000 0.948 266 T HN 0.592 nan 8.240 nan 0.000 0.506 267 A N 1.447 124.267 122.820 0.000 0.000 2.067 267 A HA 0.445 4.765 4.320 0.000 0.000 0.219 267 A C 2.628 180.213 177.584 0.003 0.000 1.158 267 A CA 1.319 53.358 52.037 0.002 0.000 0.661 267 A CB -1.042 17.960 19.000 0.002 0.000 0.801 267 A HN 0.661 nan 8.150 nan 0.000 0.452 268 A N -0.348 122.473 122.820 0.001 0.000 1.897 268 A HA 0.097 4.417 4.320 0.000 0.000 0.215 268 A C 2.128 179.713 177.584 0.002 0.000 1.181 268 A CA 1.196 53.234 52.037 0.002 0.000 0.620 268 A CB -0.443 18.557 19.000 0.000 0.000 0.821 268 A HN 0.441 nan 8.150 nan 0.000 0.443 269 L N -1.210 120.012 121.223 -0.002 0.000 2.027 269 L HA -0.127 4.213 4.340 0.000 0.000 0.206 269 L C 2.789 179.659 176.870 0.000 0.000 1.074 269 L CA 1.640 56.477 54.840 -0.005 0.000 0.745 269 L CB -0.391 41.661 42.059 -0.010 0.000 0.898 269 L HN 0.420 nan 8.230 nan 0.000 0.433 270 R N 0.025 120.527 120.500 0.003 0.000 2.105 270 R HA -0.237 4.103 4.340 0.000 0.000 0.239 270 R C 2.014 178.323 176.300 0.015 0.000 1.135 270 R CA 1.941 58.046 56.100 0.008 0.000 0.967 270 R CB -0.207 30.097 30.300 0.006 0.000 0.861 270 R HN 0.295 nan 8.270 nan 0.000 0.442 271 D N -0.580 119.828 120.400 0.013 0.000 2.117 271 D HA -0.111 4.529 4.640 0.000 0.000 0.198 271 D C 1.766 178.082 176.300 0.027 0.000 0.982 271 D CA 1.059 55.070 54.000 0.018 0.000 0.828 271 D CB 0.044 40.852 40.800 0.013 0.000 0.967 271 D HN 0.090 nan 8.370 nan 0.000 0.464 272 V N 0.687 120.616 119.914 0.025 0.000 2.270 272 V HA -0.169 3.951 4.120 0.000 0.000 0.245 272 V C 2.762 178.895 176.094 0.065 0.000 1.043 272 V CA 1.827 64.150 62.300 0.037 0.000 1.014 272 V CB -0.521 31.312 31.823 0.017 0.000 0.645 272 V HN 0.207 nan 8.190 nan 0.000 0.447 273 R N -0.251 120.277 120.500 0.046 0.000 2.091 273 R HA -0.215 4.125 4.340 0.000 0.000 0.238 273 R C 2.339 178.712 176.300 0.121 0.000 1.136 273 R CA 1.921 58.064 56.100 0.072 0.000 0.959 273 R CB -0.208 30.107 30.300 0.026 0.000 0.856 273 R HN 0.614 nan 8.270 nan 0.000 0.437 274 Q N -0.313 119.532 119.800 0.074 0.000 2.224 274 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 274 Q C 2.094 178.131 176.000 0.062 0.000 0.970 274 Q CA 1.330 57.170 55.803 0.061 0.000 0.865 274 Q CB 0.072 28.832 28.738 0.037 0.000 0.922 274 Q HN 0.527 nan 8.270 nan 0.000 0.445 275 Q N -0.626 119.217 119.800 0.071 0.000 2.137 275 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 275 Q C 1.700 177.745 176.000 0.076 0.000 0.960 275 Q CA 1.000 56.839 55.803 0.059 0.000 0.847 275 Q CB -0.069 28.702 28.738 0.055 0.000 0.915 275 Q HN 0.408 nan 8.270 nan 0.000 0.448 276 Y N 1.917 122.216 120.300 -0.001 0.000 2.114 276 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 276 Y C 1.778 177.677 175.900 -0.001 0.000 1.143 276 Y CA 1.884 59.983 58.100 -0.002 0.000 1.135 276 Y CB 0.074 38.533 38.460 -0.002 0.000 0.980 276 Y HN 0.051 nan 8.280 nan 0.000 0.499 277 E N -0.829 119.386 120.200 0.025 0.000 2.072 277 E HA -0.183 4.167 4.350 0.000 0.000 0.191 277 E C 2.396 178.935 176.600 -0.101 0.000 0.985 277 E CA 1.139 57.498 56.400 -0.069 0.000 0.801 277 E CB -0.310 29.432 29.700 0.070 0.000 0.750 277 E HN 0.368 nan 8.360 nan 0.000 0.452 278 S N 0.106 115.776 115.700 -0.049 0.000 2.400 278 S HA -0.132 4.338 4.470 0.000 0.000 0.232 278 S C 1.959 176.515 174.600 -0.074 0.000 1.025 278 S CA 0.926 59.099 58.200 -0.044 0.000 0.993 278 S CB 0.014 63.204 63.200 -0.017 0.000 0.808 278 S HN 0.062 nan 8.310 nan 0.000 0.478 279 V N 1.380 121.224 119.914 -0.116 0.000 2.500 279 V HA 0.113 4.233 4.120 0.000 0.000 0.243 279 V C 2.797 178.777 176.094 -0.190 0.000 1.039 279 V CA 1.250 63.472 62.300 -0.131 0.000 1.053 279 V CB -1.173 30.578 31.823 -0.121 0.000 0.695 279 V HN 0.548 nan 8.190 nan 0.000 0.463 280 A N 0.424 123.041 122.820 -0.338 0.000 1.908 280 A HA -0.162 4.158 4.320 0.000 0.000 0.218 280 A C 2.410 179.887 177.584 -0.178 0.000 1.181 280 A CA 2.277 54.099 52.037 -0.358 0.000 0.627 280 A CB -0.784 17.840 19.000 -0.626 0.000 0.818 280 A HN 0.552 nan 8.150 nan 0.000 0.445 281 A N -0.099 122.639 122.820 -0.136 0.000 1.845 281 A HA -0.177 4.143 4.320 0.000 0.000 0.215 281 A C 2.080 179.633 177.584 -0.051 0.000 1.195 281 A CA 2.406 54.401 52.037 -0.070 0.000 0.616 281 A CB -0.505 18.466 19.000 -0.049 0.000 0.832 281 A HN 0.437 nan 8.150 nan 0.000 0.443 282 K N 0.282 120.650 120.400 -0.053 0.000 2.152 282 K HA -0.135 4.185 4.320 0.000 0.000 0.206 282 K C 1.609 178.191 176.600 -0.030 0.000 1.048 282 K CA 1.816 58.083 56.287 -0.033 0.000 0.933 282 K CB -0.324 32.155 32.500 -0.034 0.000 0.721 282 K HN 0.469 nan 8.250 nan 0.000 0.447 283 N N -0.111 118.558 118.700 -0.052 0.000 2.171 283 N HA -0.081 4.659 4.740 0.000 0.000 0.184 283 N C 1.368 176.871 175.510 -0.013 0.000 1.021 283 N CA 0.945 53.969 53.050 -0.043 0.000 0.854 283 N CB -0.168 38.276 38.487 -0.072 0.000 0.994 283 N HN 0.072 nan 8.380 nan 0.000 0.426 284 L N 1.750 122.962 121.223 -0.018 0.000 2.056 284 L HA -0.148 4.192 4.340 0.000 0.000 0.207 284 L C 2.569 179.460 176.870 0.035 0.000 1.078 284 L CA 1.436 56.280 54.840 0.007 0.000 0.749 284 L CB -1.095 40.958 42.059 -0.009 0.000 0.901 284 L HN 0.361 nan 8.230 nan 0.000 0.433 285 Q N -0.464 119.351 119.800 0.024 0.000 2.084 285 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 285 Q C 2.041 178.082 176.000 0.068 0.000 0.978 285 Q CA 2.009 57.835 55.803 0.039 0.000 0.844 285 Q CB -0.568 28.184 28.738 0.024 0.000 0.898 285 Q HN 0.613 nan 8.270 nan 0.000 0.426 286 E N 0.412 120.649 120.200 0.061 0.000 2.152 286 E HA -0.120 4.230 4.350 0.000 0.000 0.192 286 E C 1.889 178.577 176.600 0.147 0.000 0.983 286 E CA 0.866 57.316 56.400 0.084 0.000 0.818 286 E CB -0.095 29.630 29.700 0.042 0.000 0.758 286 E HN 0.515 nan 8.360 nan 0.000 0.467 287 A N 1.158 124.064 122.820 0.144 0.000 1.854 287 A HA -0.202 4.118 4.320 0.000 0.000 0.214 287 A C 2.058 179.900 177.584 0.429 0.000 1.192 287 A CA 1.517 53.711 52.037 0.261 0.000 0.611 287 A CB -0.606 18.523 19.000 0.214 0.000 0.832 287 A HN 0.373 nan 8.150 nan 0.000 0.442 288 E N -0.237 120.120 120.200 0.262 0.000 2.085 288 E HA -0.280 4.070 4.350 0.000 0.000 0.194 288 E C 2.013 178.753 176.600 0.234 0.000 0.994 288 E CA 1.532 58.063 56.400 0.220 0.000 0.801 288 E CB -0.163 29.598 29.700 0.100 0.000 0.743 288 E HN 0.742 nan 8.360 nan 0.000 0.453 289 E N -0.536 119.782 120.200 0.195 0.000 2.110 289 E HA -0.219 4.131 4.350 0.000 0.000 0.193 289 E C 1.767 178.479 176.600 0.187 0.000 0.988 289 E CA 1.283 57.776 56.400 0.157 0.000 0.804 289 E CB -0.293 29.481 29.700 0.124 0.000 0.745 289 E HN 0.458 nan 8.360 nan 0.000 0.458 290 W N 0.021 121.354 121.300 0.055 0.000 2.379 290 W HA -0.188 4.472 4.660 0.000 0.000 0.307 290 W C 1.673 178.166 176.519 -0.044 0.000 1.200 290 W CA 1.629 58.956 57.345 -0.029 0.000 1.297 290 W CB -0.385 29.006 29.460 -0.115 0.000 1.140 290 W HN 0.118 nan 8.180 nan 0.000 0.507 291 Y N 0.780 121.264 120.300 0.306 0.000 2.200 291 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 291 Y C 2.450 178.360 175.900 0.016 0.000 1.137 291 Y CA 2.133 60.321 58.100 0.148 0.000 1.163 291 Y CB -0.710 37.877 38.460 0.211 0.000 0.988 291 Y HN -0.136 nan 8.280 nan 0.000 0.518 292 K N -0.079 120.436 120.400 0.190 0.000 2.097 292 K HA -0.163 4.157 4.320 0.000 0.000 0.206 292 K C 2.251 178.904 176.600 0.089 0.000 1.049 292 K CA 1.685 58.057 56.287 0.142 0.000 0.933 292 K CB -0.304 32.259 32.500 0.105 0.000 0.717 292 K HN 0.373 nan 8.250 nan 0.000 0.442 293 S N 1.114 116.792 115.700 -0.037 0.000 2.371 293 S HA -0.062 4.408 4.470 0.000 0.000 0.224 293 S C 1.770 176.252 174.600 -0.196 0.000 1.029 293 S CA 0.673 58.801 58.200 -0.121 0.000 0.978 293 S CB -0.067 63.026 63.200 -0.179 0.000 0.833 293 S HN 0.080 nan 8.310 nan 0.000 0.466 294 K N 1.202 121.395 120.400 -0.344 0.000 2.057 294 K HA 0.100 4.421 4.320 0.000 0.000 0.207 294 K C 1.698 178.234 176.600 -0.108 0.000 1.049 294 K CA 0.954 57.030 56.287 -0.352 0.000 0.931 294 K CB -1.018 31.108 32.500 -0.624 0.000 0.714 294 K HN 0.511 nan 8.250 nan 0.000 0.440 295 F N 1.752 121.625 119.950 -0.127 0.000 2.171 295 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 295 F C 2.050 177.816 175.800 -0.057 0.000 1.090 295 F CA 1.183 59.152 58.000 -0.053 0.000 1.293 295 F CB -0.280 38.717 39.000 -0.004 0.000 1.013 295 F HN 0.019 nan 8.300 nan 0.000 0.486 296 A N 0.155 122.936 122.820 -0.065 0.000 1.858 296 A HA -0.186 4.134 4.320 0.000 0.000 0.216 296 A C 2.019 179.492 177.584 -0.185 0.000 1.190 296 A CA 1.937 53.890 52.037 -0.140 0.000 0.617 296 A CB -1.145 17.826 19.000 -0.048 0.000 0.827 296 A HN 0.395 nan 8.150 nan 0.000 0.443 297 D N 0.231 120.538 120.400 -0.155 0.000 2.127 297 D HA -0.182 4.458 4.640 0.000 0.000 0.190 297 D C 1.954 178.160 176.300 -0.157 0.000 1.000 297 D CA 1.531 55.445 54.000 -0.143 0.000 0.839 297 D CB -0.505 40.209 40.800 -0.144 0.000 0.955 297 D HN 0.439 nan 8.370 nan 0.000 0.446 298 L N 0.418 121.532 121.223 -0.180 0.000 2.042 298 L HA -0.177 4.163 4.340 0.000 0.000 0.210 298 L C 2.563 179.296 176.870 -0.229 0.000 1.076 298 L CA 1.047 55.782 54.840 -0.175 0.000 0.749 298 L CB -0.511 41.460 42.059 -0.147 0.000 0.893 298 L HN -0.036 nan 8.230 nan 0.000 0.432 299 S N -0.305 115.170 115.700 -0.375 0.000 2.370 299 S HA -0.224 4.246 4.470 0.000 0.000 0.226 299 S C 1.858 176.334 174.600 -0.207 0.000 1.033 299 S CA 1.566 59.542 58.200 -0.373 0.000 1.011 299 S CB -0.212 62.664 63.200 -0.540 0.000 0.852 299 S HN 0.467 nan 8.310 nan 0.000 0.457 300 E N 1.054 121.151 120.200 -0.172 0.000 2.072 300 E HA -0.063 4.287 4.350 0.000 0.000 0.191 300 E C 2.398 178.943 176.600 -0.091 0.000 0.985 300 E CA 0.959 57.292 56.400 -0.112 0.000 0.801 300 E CB -0.266 29.377 29.700 -0.095 0.000 0.750 300 E HN 0.503 nan 8.360 nan 0.000 0.452 301 A N 1.510 124.273 122.820 -0.094 0.000 1.908 301 A HA -0.160 4.160 4.320 0.000 0.000 0.218 301 A C 2.373 179.918 177.584 -0.065 0.000 1.181 301 A CA 1.792 53.786 52.037 -0.072 0.000 0.627 301 A CB -0.680 18.279 19.000 -0.069 0.000 0.818 301 A HN 0.299 nan 8.150 nan 0.000 0.445 302 A N 0.330 123.102 122.820 -0.080 0.000 1.855 302 A HA -0.190 4.131 4.320 0.000 0.000 0.215 302 A C 1.932 179.483 177.584 -0.055 0.000 1.191 302 A CA 1.708 53.706 52.037 -0.065 0.000 0.613 302 A CB -0.675 18.278 19.000 -0.078 0.000 0.829 302 A HN 0.540 nan 8.150 nan 0.000 0.442 303 N N -0.027 118.635 118.700 -0.064 0.000 2.094 303 N HA -0.177 4.563 4.740 0.000 0.000 0.191 303 N C 1.788 177.275 175.510 -0.038 0.000 1.023 303 N CA 1.609 54.630 53.050 -0.049 0.000 0.857 303 N CB -0.450 38.005 38.487 -0.054 0.000 1.013 303 N HN 0.513 nan 8.380 nan 0.000 0.426 304 R N 0.536 121.012 120.500 -0.041 0.000 2.096 304 R HA -0.047 4.293 4.340 0.000 0.000 0.235 304 R C 1.922 178.206 176.300 -0.026 0.000 1.127 304 R CA 1.282 57.363 56.100 -0.032 0.000 0.968 304 R CB -0.281 29.998 30.300 -0.034 0.000 0.861 304 R HN 0.372 nan 8.270 nan 0.000 0.440 305 N N 0.135 118.817 118.700 -0.029 0.000 2.142 305 N HA -0.130 4.610 4.740 0.000 0.000 0.186 305 N C 1.295 176.793 175.510 -0.019 0.000 1.023 305 N CA 1.175 54.211 53.050 -0.023 0.000 0.852 305 N CB 0.082 38.554 38.487 -0.025 0.000 0.998 305 N HN 0.126 nan 8.380 nan 0.000 0.424 306 N N 1.083 119.770 118.700 -0.021 0.000 2.043 306 N HA -0.143 4.597 4.740 0.000 0.000 0.193 306 N C 0.916 176.418 175.510 -0.013 0.000 1.037 306 N CA 1.281 54.321 53.050 -0.016 0.000 0.851 306 N CB -0.645 37.831 38.487 -0.018 0.000 1.027 306 N HN 0.340 nan 8.380 nan 0.000 0.422 307 D N 0.713 121.104 120.400 -0.015 0.000 2.123 307 D HA -0.101 4.539 4.640 0.000 0.000 0.196 307 D C 1.788 178.083 176.300 -0.008 0.000 0.992 307 D CA 1.360 55.353 54.000 -0.011 0.000 0.833 307 D CB -0.455 40.337 40.800 -0.013 0.000 0.954 307 D HN 0.300 nan 8.370 nan 0.000 0.455 308 A N 0.346 123.160 122.820 -0.011 0.000 1.930 308 A HA -0.112 4.208 4.320 0.000 0.000 0.217 308 A C 2.123 179.703 177.584 -0.007 0.000 1.175 308 A CA 0.953 52.985 52.037 -0.009 0.000 0.627 308 A CB -0.605 18.387 19.000 -0.012 0.000 0.815 308 A HN 0.239 nan 8.150 nan 0.000 0.443 309 L N -0.191 121.027 121.223 -0.008 0.000 2.023 309 L HA -0.044 4.296 4.340 0.000 0.000 0.205 309 L C 2.444 179.312 176.870 -0.002 0.000 1.073 309 L CA 2.306 57.142 54.840 -0.006 0.000 0.745 309 L CB -0.673 41.382 42.059 -0.007 0.000 0.900 309 L HN 0.449 nan 8.230 nan 0.000 0.435 310 R N -0.808 119.691 120.500 -0.002 0.000 2.117 310 R HA -0.259 4.081 4.340 0.000 0.000 0.243 310 R C 2.360 178.663 176.300 0.005 0.000 1.143 310 R CA 2.123 58.224 56.100 0.001 0.000 0.968 310 R CB -0.302 29.998 30.300 -0.000 0.000 0.863 310 R HN 0.662 nan 8.270 nan 0.000 0.444 311 Q N -0.455 119.348 119.800 0.005 0.000 2.049 311 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 311 Q C 1.923 177.933 176.000 0.017 0.000 0.971 311 Q CA 1.438 57.248 55.803 0.011 0.000 0.833 311 Q CB -0.125 28.618 28.738 0.009 0.000 0.896 311 Q HN 0.445 nan 8.270 nan 0.000 0.434 312 A N 0.967 123.793 122.820 0.009 0.000 2.019 312 A HA -0.164 4.156 4.320 0.000 0.000 0.219 312 A C 1.975 179.566 177.584 0.011 0.000 1.164 312 A CA 1.234 53.275 52.037 0.006 0.000 0.644 312 A CB -0.285 18.711 19.000 -0.008 0.000 0.805 312 A HN 0.184 nan 8.150 nan 0.000 0.449 313 K N -0.223 120.184 120.400 0.012 0.000 2.031 313 K HA -0.097 4.223 4.320 0.000 0.000 0.205 313 K C 2.132 178.749 176.600 0.029 0.000 1.049 313 K CA 1.513 57.809 56.287 0.015 0.000 0.939 313 K CB -0.485 32.021 32.500 0.010 0.000 0.717 313 K HN 0.682 nan 8.250 nan 0.000 0.438 314 Q N 0.373 120.190 119.800 0.029 0.000 2.170 314 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 314 Q C 1.678 177.714 176.000 0.060 0.000 0.976 314 Q CA 1.208 57.032 55.803 0.035 0.000 0.858 314 Q CB 0.004 28.757 28.738 0.025 0.000 0.907 314 Q HN 0.360 nan 8.270 nan 0.000 0.433 315 E N -0.446 119.801 120.200 0.079 0.000 2.489 315 E HA -0.038 4.312 4.350 0.000 0.000 0.193 315 E C 1.605 178.335 176.600 0.218 0.000 1.057 315 E CA 0.103 56.596 56.400 0.156 0.000 0.866 315 E CB 0.281 30.067 29.700 0.143 0.000 0.916 315 E HN 0.086 nan 8.360 nan 0.000 0.500 316 S N -0.809 114.958 115.700 0.113 0.000 2.398 316 S HA -0.097 4.373 4.470 0.000 0.000 0.220 316 S C 2.107 176.774 174.600 0.112 0.000 1.046 316 S CA 1.364 59.617 58.200 0.089 0.000 0.953 316 S CB -0.295 62.921 63.200 0.027 0.000 0.856 316 S HN 0.500 nan 8.310 nan 0.000 0.506 317 T N 0.258 114.857 114.554 0.075 0.000 2.833 317 T HA -0.114 4.236 4.350 0.000 0.000 0.269 317 T C 1.727 176.466 174.700 0.064 0.000 1.054 317 T CA 1.674 63.809 62.100 0.058 0.000 1.135 317 T CB -0.687 68.202 68.868 0.035 0.000 0.869 317 T HN 0.629 nan 8.240 nan 0.000 0.466 318 E N 0.174 120.421 120.200 0.077 0.000 2.038 318 E HA -0.215 4.135 4.350 0.000 0.000 0.195 318 E C 1.924 178.535 176.600 0.018 0.000 1.000 318 E CA 1.248 57.669 56.400 0.035 0.000 0.803 318 E CB -0.396 29.321 29.700 0.028 0.000 0.750 318 E HN 0.679 nan 8.360 nan 0.000 0.448 319 Y N 0.455 120.753 120.300 -0.002 0.000 2.333 319 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 319 Y C 2.631 178.530 175.900 -0.002 0.000 1.144 319 Y CA 1.612 59.711 58.100 -0.002 0.000 1.228 319 Y CB -0.091 38.368 38.460 -0.002 0.000 0.985 319 Y HN 0.036 nan 8.280 nan 0.000 0.542 320 R N 0.310 120.895 120.500 0.142 0.000 2.073 320 R HA -0.097 4.243 4.340 0.000 0.000 0.229 320 R C 2.215 178.542 176.300 0.044 0.000 1.120 320 R CA 1.157 57.306 56.100 0.081 0.000 0.967 320 R CB -0.037 30.298 30.300 0.060 0.000 0.862 320 R HN 0.235 nan 8.270 nan 0.000 0.436 321 R N 0.095 120.612 120.500 0.027 0.000 2.120 321 R HA -0.168 4.172 4.340 0.000 0.000 0.234 321 R C 2.369 178.667 176.300 -0.003 0.000 1.123 321 R CA 1.497 57.601 56.100 0.008 0.000 0.975 321 R CB -0.269 30.030 30.300 -0.002 0.000 0.866 321 R HN 0.423 nan 8.270 nan 0.000 0.446 322 Q N 0.880 120.672 119.800 -0.013 0.000 2.020 322 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 322 Q C 2.189 178.187 176.000 -0.002 0.000 0.982 322 Q CA 1.791 57.577 55.803 -0.030 0.000 0.838 322 Q CB -0.059 28.631 28.738 -0.080 0.000 0.899 322 Q HN 0.272 nan 8.270 nan 0.000 0.423 323 V N 0.491 120.419 119.914 0.023 0.000 2.407 323 V HA -0.268 3.852 4.120 0.000 0.000 0.248 323 V C 1.994 178.099 176.094 0.018 0.000 1.055 323 V CA 2.057 64.374 62.300 0.029 0.000 1.049 323 V CB -0.355 31.497 31.823 0.048 0.000 0.662 323 V HN 0.465 nan 8.190 nan 0.000 0.455 324 Q N -0.313 119.497 119.800 0.016 0.000 2.135 324 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 324 Q C 2.484 178.487 176.000 0.005 0.000 0.981 324 Q CA 2.038 57.847 55.803 0.010 0.000 0.856 324 Q CB -0.259 28.485 28.738 0.009 0.000 0.902 324 Q HN 0.717 nan 8.270 nan 0.000 0.425 325 S N 0.057 115.758 115.700 0.001 0.000 2.395 325 S HA -0.077 4.393 4.470 0.000 0.000 0.225 325 S C 1.773 176.372 174.600 -0.002 0.000 1.027 325 S CA 0.358 58.556 58.200 -0.003 0.000 0.965 325 S CB -0.041 63.153 63.200 -0.010 0.000 0.812 325 S HN 0.268 nan 8.310 nan 0.000 0.482 326 L N 1.617 122.839 121.223 -0.001 0.000 2.056 326 L HA 0.043 4.383 4.340 0.000 0.000 0.207 326 L C 2.603 179.475 176.870 0.004 0.000 1.078 326 L CA 2.395 57.236 54.840 0.001 0.000 0.749 326 L CB -1.432 40.629 42.059 0.004 0.000 0.901 326 L HN 0.370 nan 8.230 nan 0.000 0.433 327 T N -2.360 112.198 114.554 0.006 0.000 2.915 327 T HA -0.220 4.130 4.350 0.000 0.000 0.269 327 T C 2.142 176.844 174.700 0.004 0.000 1.071 327 T CA 1.467 63.571 62.100 0.006 0.000 1.132 327 T CB -0.556 68.317 68.868 0.008 0.000 0.878 327 T HN 0.613 nan 8.240 nan 0.000 0.479 328 C N 0.793 120.094 119.300 0.003 0.000 2.475 328 C HA 0.163 4.624 4.460 0.000 0.000 0.279 328 C C 2.572 177.562 174.990 0.000 0.000 1.322 328 C CA 1.049 60.068 59.018 0.001 0.000 1.734 328 C CB -1.106 26.634 27.740 0.001 0.000 2.005 328 C HN 0.702 nan 8.230 nan 0.000 0.495 329 E N 0.054 120.254 120.200 -0.000 0.000 2.106 329 E HA -0.138 4.212 4.350 0.000 0.000 0.192 329 E C 2.093 178.693 176.600 0.000 0.000 0.984 329 E CA 1.382 57.781 56.400 -0.001 0.000 0.806 329 E CB 0.092 29.791 29.700 -0.002 0.000 0.750 329 E HN 0.552 nan 8.360 nan 0.000 0.458 330 V N 1.646 121.560 119.914 0.001 0.000 2.427 330 V HA -0.208 3.912 4.120 0.000 0.000 0.248 330 V C 1.742 177.838 176.094 0.002 0.000 1.051 330 V CA 1.872 64.174 62.300 0.002 0.000 1.048 330 V CB -0.398 31.427 31.823 0.003 0.000 0.666 330 V HN 0.227 nan 8.190 nan 0.000 0.456 331 D N 0.832 121.233 120.400 0.002 0.000 2.075 331 D HA -0.100 4.540 4.640 0.000 0.000 0.196 331 D C 2.255 178.556 176.300 0.001 0.000 0.985 331 D CA 1.798 55.800 54.000 0.002 0.000 0.834 331 D CB -0.584 40.217 40.800 0.002 0.000 0.987 331 D HN 0.373 nan 8.370 nan 0.000 0.452 332 A N 0.532 123.352 122.820 0.001 0.000 1.978 332 A HA -0.136 4.184 4.320 0.000 0.000 0.220 332 A C 1.239 178.823 177.584 -0.000 0.000 1.170 332 A CA 0.449 52.486 52.037 0.000 0.000 0.636 332 A CB -0.619 18.381 19.000 -0.000 0.000 0.810 332 A HN 0.247 nan 8.150 nan 0.000 0.448 333 L N 1.103 122.326 121.223 0.000 0.000 2.536 333 L HA 0.259 4.599 4.340 0.000 0.000 0.282 333 L C 0.328 177.198 176.870 0.000 0.000 1.147 333 L CA 0.220 55.060 54.840 -0.000 0.000 0.936 333 L CB -1.490 40.569 42.059 -0.000 0.000 1.279 333 L HN 0.459 nan 8.230 nan 0.000 0.461 334 K N 0.000 120.400 120.400 0.000 0.000 2.780 334 K HA 0.000 4.320 4.320 0.000 0.000 0.191 334 K CA 0.000 56.287 56.287 0.000 0.000 0.838 334 K CB 0.000 32.500 32.500 0.000 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543