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 2zvn_1_D DATA FIRST_RESID 253 DATA SEQUENCE LEDLRQQLQQ AEEALVAKQE LIDKLKEEAE QHKIVMETVP VLKAQADIYK DATA SEQUENCE ADFQAERHAR EKLVEKKEYL QEQLEQLQRE FNKLK 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 253 L HA 0.000 nan 4.340 nan 0.000 0.249 253 L C 0.000 176.870 176.870 -0.000 0.000 1.165 253 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 253 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 254 E N 2.165 122.365 120.200 -0.000 0.000 2.661 254 E HA -0.383 3.968 4.350 0.002 0.000 0.250 254 E C 1.011 177.611 176.600 -0.000 0.000 1.059 254 E CA 3.188 59.588 56.400 -0.000 0.000 1.381 254 E CB -0.092 29.608 29.700 -0.000 0.000 1.255 254 E HN 0.974 nan 8.360 nan 0.000 0.469 255 D N -0.671 119.729 120.400 -0.000 0.000 2.194 255 D HA -0.086 4.555 4.640 0.002 0.000 0.204 255 D C 2.079 178.378 176.300 -0.000 0.000 0.964 255 D CA 0.667 54.667 54.000 -0.000 0.000 0.846 255 D CB -0.337 40.463 40.800 -0.000 0.000 0.962 255 D HN 0.255 nan 8.370 nan 0.000 0.490 256 L N 0.603 121.826 121.223 -0.000 0.000 1.976 256 L HA -0.051 4.291 4.340 0.002 0.000 0.209 256 L C 2.523 179.393 176.870 -0.000 0.000 1.071 256 L CA 1.566 56.406 54.840 -0.000 0.000 0.746 256 L CB -0.669 41.390 42.059 -0.000 0.000 0.890 256 L HN 0.114 nan 8.230 nan 0.000 0.432 257 R N -0.755 119.745 120.500 -0.000 0.000 2.117 257 R HA -0.237 4.104 4.340 0.002 0.000 0.243 257 R C 2.148 178.448 176.300 -0.000 0.000 1.143 257 R CA 1.306 57.406 56.100 -0.000 0.000 0.968 257 R CB -0.315 29.985 30.300 -0.000 0.000 0.863 257 R HN 0.479 nan 8.270 nan 0.000 0.444 258 Q N 1.165 120.965 119.800 -0.000 0.000 2.030 258 Q HA -0.217 4.125 4.340 0.002 0.000 0.204 258 Q C 1.955 177.955 176.000 -0.000 0.000 0.986 258 Q CA 1.804 57.607 55.803 -0.000 0.000 0.843 258 Q CB -0.030 28.707 28.738 -0.000 0.000 0.904 258 Q HN 0.485 nan 8.270 nan 0.000 0.420 259 Q N 0.000 119.800 119.800 -0.000 0.000 2.050 259 Q HA -0.171 4.171 4.340 0.002 0.000 0.202 259 Q C 2.238 178.238 176.000 -0.000 0.000 0.980 259 Q CA 1.385 57.188 55.803 -0.000 0.000 0.840 259 Q CB -0.247 28.491 28.738 -0.000 0.000 0.898 259 Q HN 0.275 nan 8.270 nan 0.000 0.424 260 L N 1.525 122.747 121.223 -0.000 0.000 2.013 260 L HA -0.289 4.053 4.340 0.002 0.000 0.212 260 L C 2.366 179.236 176.870 -0.000 0.000 1.073 260 L CA 2.305 57.144 54.840 -0.000 0.000 0.753 260 L CB -0.671 41.387 42.059 -0.000 0.000 0.890 260 L HN 0.311 nan 8.230 nan 0.000 0.432 261 Q N -1.536 118.263 119.800 -0.000 0.000 2.187 261 Q HA -0.226 4.115 4.340 0.002 0.000 0.199 261 Q C 2.157 178.157 176.000 -0.001 0.000 0.957 261 Q CA 1.219 57.022 55.803 -0.001 0.000 0.857 261 Q CB -0.713 28.024 28.738 -0.001 0.000 0.929 261 Q HN 0.750 nan 8.270 nan 0.000 0.453 262 Q N 0.588 120.387 119.800 -0.000 0.000 2.170 262 Q HA -0.165 4.176 4.340 0.002 0.000 0.203 262 Q C 1.852 177.852 176.000 -0.000 0.000 0.976 262 Q CA 1.522 57.325 55.803 -0.000 0.000 0.858 262 Q CB -0.088 28.650 28.738 -0.000 0.000 0.907 262 Q HN 0.545 nan 8.270 nan 0.000 0.433 263 A N 0.715 123.535 122.820 -0.000 0.000 1.874 263 A HA -0.135 4.186 4.320 0.002 0.000 0.214 263 A C 1.759 179.343 177.584 -0.000 0.000 1.189 263 A CA 1.084 53.120 52.037 -0.000 0.000 0.615 263 A CB -0.444 18.556 19.000 -0.000 0.000 0.830 263 A HN 0.464 nan 8.150 nan 0.000 0.443 264 E N 0.031 120.231 120.200 -0.001 0.000 2.114 264 E HA -0.261 4.090 4.350 0.002 0.000 0.199 264 E C 1.979 178.579 176.600 -0.001 0.000 1.008 264 E CA 1.758 58.158 56.400 -0.001 0.000 0.810 264 E CB -0.184 29.515 29.700 -0.001 0.000 0.739 264 E HN 0.739 nan 8.360 nan 0.000 0.456 265 E N 0.199 120.399 120.200 -0.001 0.000 2.046 265 E HA -0.134 4.217 4.350 0.002 0.000 0.190 265 E C 2.150 178.750 176.600 -0.001 0.000 0.982 265 E CA 0.762 57.162 56.400 -0.001 0.000 0.800 265 E CB -0.140 29.560 29.700 -0.001 0.000 0.756 265 E HN 0.226 nan 8.360 nan 0.000 0.449 266 A N 1.274 124.094 122.820 -0.001 0.000 1.978 266 A HA -0.191 4.130 4.320 0.002 0.000 0.220 266 A C 2.166 179.750 177.584 -0.001 0.000 1.170 266 A CA 1.063 53.100 52.037 -0.000 0.000 0.636 266 A CB -0.518 18.482 19.000 -0.000 0.000 0.810 266 A HN 0.189 nan 8.150 nan 0.000 0.448 267 L N -0.330 120.892 121.223 -0.001 0.000 2.027 267 L HA -0.109 4.233 4.340 0.002 0.000 0.206 267 L C 2.454 179.323 176.870 -0.001 0.000 1.074 267 L CA 1.705 56.545 54.840 -0.001 0.000 0.745 267 L CB -0.286 41.772 42.059 -0.001 0.000 0.898 267 L HN 0.184 nan 8.230 nan 0.000 0.433 268 V N -0.117 119.796 119.914 -0.001 0.000 2.407 268 V HA -0.310 3.811 4.120 0.002 0.000 0.248 268 V C 2.735 178.827 176.094 -0.002 0.000 1.055 268 V CA 1.550 63.849 62.300 -0.002 0.000 1.049 268 V CB -1.510 30.312 31.823 -0.002 0.000 0.662 268 V HN 0.579 nan 8.190 nan 0.000 0.455 269 A N 0.161 122.980 122.820 -0.001 0.000 1.865 269 A HA -0.267 4.054 4.320 0.002 0.000 0.217 269 A C 2.318 179.902 177.584 -0.001 0.000 1.191 269 A CA 2.196 54.233 52.037 -0.001 0.000 0.623 269 A CB -0.513 18.486 19.000 -0.001 0.000 0.826 269 A HN 0.538 nan 8.150 nan 0.000 0.444 270 K N -1.111 119.288 120.400 -0.001 0.000 2.044 270 K HA -0.244 4.077 4.320 0.002 0.000 0.210 270 K C 2.329 178.928 176.600 -0.002 0.000 1.049 270 K CA 1.709 57.996 56.287 -0.001 0.000 0.927 270 K CB -0.182 32.318 32.500 -0.000 0.000 0.713 270 K HN 0.477 nan 8.250 nan 0.000 0.443 271 Q N 1.557 121.355 119.800 -0.002 0.000 2.226 271 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 271 Q C 1.301 177.298 176.000 -0.004 0.000 0.975 271 Q CA 1.626 57.427 55.803 -0.003 0.000 0.866 271 Q CB 0.069 28.805 28.738 -0.003 0.000 0.915 271 Q HN 0.368 nan 8.270 nan 0.000 0.440 272 E N -0.536 119.661 120.200 -0.004 0.000 2.170 272 E HA -0.065 4.287 4.350 0.002 0.000 0.191 272 E C 1.938 178.534 176.600 -0.006 0.000 0.981 272 E CA 0.443 56.840 56.400 -0.005 0.000 0.830 272 E CB -0.085 29.612 29.700 -0.004 0.000 0.775 272 E HN 0.336 nan 8.360 nan 0.000 0.470 273 L N 1.337 122.558 121.223 -0.004 0.000 1.989 273 L HA -0.207 4.134 4.340 0.002 0.000 0.211 273 L C 2.655 179.522 176.870 -0.005 0.000 1.071 273 L CA 1.353 56.191 54.840 -0.003 0.000 0.749 273 L CB -0.322 41.737 42.059 -0.000 0.000 0.890 273 L HN 0.213 nan 8.230 nan 0.000 0.431 274 I N -1.741 118.826 120.570 -0.005 0.000 2.208 274 I HA -0.295 3.877 4.170 0.002 0.000 0.245 274 I C 1.791 177.901 176.117 -0.012 0.000 1.097 274 I CA 1.924 63.221 61.300 -0.006 0.000 1.363 274 I CB -0.790 37.207 38.000 -0.004 0.000 1.051 274 I HN 0.152 nan 8.210 nan 0.000 0.413 275 D N 1.030 121.423 120.400 -0.012 0.000 2.149 275 D HA -0.214 4.428 4.640 0.002 0.000 0.198 275 D C 2.121 178.407 176.300 -0.022 0.000 0.990 275 D CA 1.578 55.569 54.000 -0.016 0.000 0.839 275 D CB -0.273 40.519 40.800 -0.013 0.000 0.948 275 D HN 0.563 nan 8.370 nan 0.000 0.460 276 K N -0.058 120.330 120.400 -0.020 0.000 2.062 276 K HA -0.096 4.225 4.320 0.002 0.000 0.205 276 K C 1.809 178.386 176.600 -0.038 0.000 1.051 276 K CA 0.477 56.748 56.287 -0.025 0.000 0.941 276 K CB -0.020 32.471 32.500 -0.016 0.000 0.719 276 K HN -0.011 nan 8.250 nan 0.000 0.440 277 L N 2.134 123.340 121.223 -0.028 0.000 1.994 277 L HA -0.134 4.207 4.340 0.002 0.000 0.208 277 L C 2.098 178.934 176.870 -0.055 0.000 1.071 277 L CA 1.762 56.584 54.840 -0.030 0.000 0.745 277 L CB -0.678 41.377 42.059 -0.006 0.000 0.892 277 L HN 0.121 nan 8.230 nan 0.000 0.431 278 K N -0.702 119.674 120.400 -0.040 0.000 2.281 278 K HA -0.229 4.092 4.320 0.002 0.000 0.203 278 K C 1.923 178.483 176.600 -0.067 0.000 1.046 278 K CA 1.269 57.530 56.287 -0.043 0.000 0.938 278 K CB -0.023 32.461 32.500 -0.027 0.000 0.737 278 K HN 0.444 nan 8.250 nan 0.000 0.458 279 E N 1.090 121.244 120.200 -0.076 0.000 2.190 279 E HA -0.123 4.229 4.350 0.002 0.000 0.191 279 E C 1.269 177.783 176.600 -0.145 0.000 0.978 279 E CA 0.565 56.914 56.400 -0.084 0.000 0.839 279 E CB 0.321 29.984 29.700 -0.060 0.000 0.787 279 E HN 0.331 nan 8.360 nan 0.000 0.473 280 E N 0.587 120.660 120.200 -0.212 0.000 2.076 280 E HA -0.070 4.281 4.350 0.002 0.000 0.190 280 E C 2.103 178.260 176.600 -0.737 0.000 0.979 280 E CA 0.697 56.828 56.400 -0.448 0.000 0.807 280 E CB -0.081 29.367 29.700 -0.421 0.000 0.761 280 E HN 0.264 nan 8.360 nan 0.000 0.454 281 A N 1.926 124.500 122.820 -0.410 0.000 1.927 281 A HA -0.332 3.990 4.320 0.002 0.000 0.220 281 A C 2.119 179.637 177.584 -0.111 0.000 1.185 281 A CA 2.026 53.956 52.037 -0.178 0.000 0.639 281 A CB -0.642 18.333 19.000 -0.042 0.000 0.820 281 A HN 0.337 nan 8.150 nan 0.000 0.451 282 E N -1.099 119.034 120.200 -0.112 0.000 2.110 282 E HA -0.260 4.091 4.350 0.002 0.000 0.193 282 E C 2.197 178.764 176.600 -0.054 0.000 0.988 282 E CA 1.300 57.663 56.400 -0.061 0.000 0.804 282 E CB -0.142 29.525 29.700 -0.055 0.000 0.745 282 E HN 0.669 nan 8.360 nan 0.000 0.458 283 Q N 0.005 119.738 119.800 -0.110 0.000 2.137 283 Q HA -0.145 4.196 4.340 0.002 0.000 0.198 283 Q C 1.671 177.701 176.000 0.051 0.000 0.960 283 Q CA 1.448 57.220 55.803 -0.051 0.000 0.847 283 Q CB -0.160 28.530 28.738 -0.080 0.000 0.915 283 Q HN 0.626 nan 8.270 nan 0.000 0.448 284 H N -0.675 118.393 119.070 -0.004 0.000 2.421 284 H HA -0.077 4.480 4.556 0.001 0.000 0.298 284 H C 1.831 177.156 175.328 -0.005 0.000 1.087 284 H CA 0.975 57.020 56.048 -0.004 0.000 1.330 284 H CB 0.450 30.209 29.762 -0.004 0.000 1.388 284 H HN -0.014 nan 8.280 nan 0.000 0.526 285 K N 1.155 121.622 120.400 0.112 0.000 2.155 285 K HA -0.041 4.280 4.320 0.002 0.000 0.203 285 K C 1.996 178.619 176.600 0.038 0.000 1.052 285 K CA 0.623 56.946 56.287 0.060 0.000 0.948 285 K CB -0.030 32.491 32.500 0.035 0.000 0.728 285 K HN 0.416 nan 8.250 nan 0.000 0.448 286 I N -2.651 117.939 120.570 0.033 0.000 2.876 286 I HA -0.058 4.114 4.170 0.002 0.000 0.264 286 I C 1.228 177.359 176.117 0.024 0.000 1.204 286 I CA 0.684 61.997 61.300 0.021 0.000 1.485 286 I CB 0.147 38.156 38.000 0.014 0.000 1.103 286 I HN -0.212 nan 8.210 nan 0.000 0.446 287 V N 0.411 120.347 119.914 0.038 0.000 2.346 287 V HA -0.144 3.977 4.120 0.002 0.000 0.244 287 V C 2.612 178.716 176.094 0.017 0.000 1.037 287 V CA 1.445 63.763 62.300 0.030 0.000 1.029 287 V CB -0.695 31.154 31.823 0.044 0.000 0.663 287 V HN 0.415 nan 8.190 nan 0.000 0.454 288 M N 0.288 119.901 119.600 0.022 0.000 2.192 288 M HA -0.233 4.248 4.480 0.002 0.000 0.259 288 M C 2.103 178.404 176.300 0.002 0.000 1.071 288 M CA 1.639 56.943 55.300 0.007 0.000 1.082 288 M CB -1.210 31.398 32.600 0.013 0.000 1.373 288 M HN 0.516 nan 8.290 nan 0.000 0.408 289 E N -1.562 118.642 120.200 0.007 0.000 2.209 289 E HA -0.188 4.163 4.350 0.002 0.000 0.196 289 E C 1.503 178.101 176.600 -0.003 0.000 0.993 289 E CA 1.451 57.852 56.400 0.003 0.000 0.819 289 E CB 0.026 29.730 29.700 0.005 0.000 0.745 289 E HN 0.402 nan 8.360 nan 0.000 0.477 290 T N -0.880 113.671 114.554 -0.004 0.000 3.118 290 T HA -0.006 4.345 4.350 0.002 0.000 0.260 290 T C 1.375 176.064 174.700 -0.019 0.000 1.139 290 T CA 0.480 62.574 62.100 -0.011 0.000 1.085 290 T CB 0.171 69.033 68.868 -0.009 0.000 0.934 290 T HN 0.003 nan 8.240 nan 0.000 0.518 291 V N 1.997 121.901 119.914 -0.018 0.000 2.273 291 V HA 0.007 4.128 4.120 0.002 0.000 0.242 291 V C -0.406 175.673 176.094 -0.025 0.000 1.035 291 V CA 1.186 63.472 62.300 -0.023 0.000 1.013 291 V CB -1.326 30.484 31.823 -0.021 0.000 0.652 291 V HN 0.299 nan 8.190 nan 0.000 0.452 292 P HA -0.152 nan 4.420 nan 0.000 0.217 292 P C 1.872 179.158 177.300 -0.024 0.000 1.148 292 P CA 1.353 64.442 63.100 -0.019 0.000 0.828 292 P CB -0.014 31.679 31.700 -0.012 0.000 0.783 293 V N -1.243 118.656 119.914 -0.025 0.000 2.951 293 V HA -0.053 4.068 4.120 0.002 0.000 0.255 293 V C 1.794 177.857 176.094 -0.051 0.000 1.088 293 V CA 1.105 63.387 62.300 -0.029 0.000 1.109 293 V CB -0.842 30.969 31.823 -0.020 0.000 0.724 293 V HN 0.001 nan 8.190 nan 0.000 0.471 294 L N -0.533 120.656 121.223 -0.056 0.000 2.395 294 L HA -0.003 4.338 4.340 0.002 0.000 0.218 294 L C 2.425 179.239 176.870 -0.094 0.000 1.130 294 L CA 1.130 55.921 54.840 -0.082 0.000 0.826 294 L CB -0.246 41.773 42.059 -0.067 0.000 0.941 294 L HN 0.273 nan 8.230 nan 0.000 0.451 295 K N -0.191 120.169 120.400 -0.067 0.000 2.078 295 K HA 0.077 4.398 4.320 0.002 0.000 0.203 295 K C 2.180 178.746 176.600 -0.057 0.000 1.043 295 K CA 0.900 57.152 56.287 -0.058 0.000 0.960 295 K CB -0.171 32.307 32.500 -0.036 0.000 0.761 295 K HN 0.150 nan 8.250 nan 0.000 0.448 296 A N 1.560 124.354 122.820 -0.043 0.000 2.139 296 A HA -0.244 4.078 4.320 0.002 0.000 0.221 296 A C 2.009 179.567 177.584 -0.043 0.000 1.159 296 A CA 1.483 53.503 52.037 -0.028 0.000 0.662 296 A CB -0.405 18.586 19.000 -0.015 0.000 0.796 296 A HN 0.356 nan 8.150 nan 0.000 0.463 297 Q N -1.203 118.533 119.800 -0.107 0.000 2.226 297 Q HA 0.107 4.448 4.340 0.002 0.000 0.199 297 Q C 2.224 178.015 176.000 -0.347 0.000 0.945 297 Q CA 0.804 56.476 55.803 -0.218 0.000 0.861 297 Q CB -0.176 28.386 28.738 -0.293 0.000 0.953 297 Q HN 0.575 nan 8.270 nan 0.000 0.490 298 A N 1.198 123.863 122.820 -0.259 0.000 1.986 298 A HA -0.226 4.095 4.320 0.002 0.000 0.220 298 A C 1.564 179.121 177.584 -0.046 0.000 1.171 298 A CA 1.935 53.861 52.037 -0.185 0.000 0.640 298 A CB -0.452 18.481 19.000 -0.113 0.000 0.811 298 A HN 0.401 nan 8.150 nan 0.000 0.451 299 D N -0.072 120.317 120.400 -0.018 0.000 2.110 299 D HA -0.089 4.552 4.640 0.002 0.000 0.202 299 D C 1.954 178.312 176.300 0.098 0.000 0.975 299 D CA 1.557 55.580 54.000 0.039 0.000 0.839 299 D CB -0.376 40.438 40.800 0.023 0.000 0.996 299 D HN 0.665 nan 8.370 nan 0.000 0.464 300 I N -1.854 118.788 120.570 0.120 0.000 3.001 300 I HA -0.156 4.015 4.170 0.002 0.000 0.268 300 I C 1.521 177.816 176.117 0.297 0.000 1.267 300 I CA 0.876 62.281 61.300 0.174 0.000 1.472 300 I CB -0.257 37.837 38.000 0.158 0.000 1.089 300 I HN -0.126 nan 8.210 nan 0.000 0.468 301 Y N 1.769 122.091 120.300 0.037 0.000 2.314 301 Y HA 0.011 4.562 4.550 0.001 0.000 0.294 301 Y C 2.624 178.575 175.900 0.085 0.000 1.119 301 Y CA 0.711 58.840 58.100 0.047 0.000 1.179 301 Y CB -0.597 37.875 38.460 0.021 0.000 1.025 301 Y HN 0.199 nan 8.280 nan 0.000 0.541 302 K N 0.293 120.837 120.400 0.240 0.000 2.026 302 K HA -0.150 4.171 4.320 0.002 0.000 0.208 302 K C 2.230 178.973 176.600 0.237 0.000 1.048 302 K CA 1.253 57.669 56.287 0.215 0.000 0.929 302 K CB -0.205 32.380 32.500 0.142 0.000 0.713 302 K HN 0.203 nan 8.250 nan 0.000 0.439 303 A N 1.442 124.360 122.820 0.163 0.000 1.972 303 A HA -0.172 4.150 4.320 0.002 0.000 0.219 303 A C 1.630 179.274 177.584 0.101 0.000 1.169 303 A CA 1.891 53.996 52.037 0.114 0.000 0.635 303 A CB -0.436 18.612 19.000 0.079 0.000 0.810 303 A HN 0.380 nan 8.150 nan 0.000 0.446 304 D N -1.237 119.233 120.400 0.116 0.000 2.178 304 D HA -0.100 4.542 4.640 0.002 0.000 0.202 304 D C 1.533 177.896 176.300 0.105 0.000 0.974 304 D CA 0.988 55.029 54.000 0.068 0.000 0.841 304 D CB -0.327 40.477 40.800 0.007 0.000 0.953 304 D HN 0.478 nan 8.370 nan 0.000 0.478 305 F N 1.709 121.667 119.950 0.013 0.000 2.113 305 F HA -0.146 4.382 4.527 0.002 0.000 0.297 305 F C 2.293 178.111 175.800 0.031 0.000 1.103 305 F CA 1.481 59.491 58.000 0.017 0.000 1.248 305 F CB -0.401 38.618 39.000 0.031 0.000 0.999 305 F HN -0.122 nan 8.300 nan 0.000 0.475 306 Q N 0.246 119.991 119.800 -0.091 0.000 2.050 306 Q HA -0.149 4.193 4.340 0.002 0.000 0.202 306 Q C 2.437 178.386 176.000 -0.084 0.000 0.980 306 Q CA 1.763 57.462 55.803 -0.174 0.000 0.840 306 Q CB -0.611 28.137 28.738 0.018 0.000 0.898 306 Q HN 0.528 nan 8.270 nan 0.000 0.424 307 A N 0.806 123.604 122.820 -0.037 0.000 2.019 307 A HA -0.203 4.118 4.320 0.002 0.000 0.219 307 A C 1.875 179.438 177.584 -0.035 0.000 1.164 307 A CA 1.225 53.239 52.037 -0.038 0.000 0.644 307 A CB -0.225 18.749 19.000 -0.044 0.000 0.805 307 A HN 0.214 nan 8.150 nan 0.000 0.449 308 E N -0.483 119.671 120.200 -0.077 0.000 2.076 308 E HA -0.132 4.219 4.350 0.002 0.000 0.190 308 E C 2.200 178.708 176.600 -0.153 0.000 0.979 308 E CA 0.989 57.335 56.400 -0.090 0.000 0.807 308 E CB -0.251 29.413 29.700 -0.060 0.000 0.761 308 E HN 0.553 nan 8.360 nan 0.000 0.454 309 R N 0.545 120.847 120.500 -0.330 0.000 2.094 309 R HA -0.192 4.149 4.340 0.002 0.000 0.239 309 R C 2.103 178.296 176.300 -0.177 0.000 1.137 309 R CA 2.058 57.954 56.100 -0.340 0.000 0.943 309 R CB -0.821 29.159 30.300 -0.532 0.000 0.850 309 R HN 0.241 nan 8.270 nan 0.000 0.433 310 H N -0.704 118.258 119.070 -0.181 0.000 2.257 310 H HA -0.168 4.390 4.556 0.002 0.000 0.292 310 H C 1.824 177.094 175.328 -0.096 0.000 1.075 310 H CA 2.889 58.867 56.048 -0.117 0.000 1.212 310 H CB -0.549 29.157 29.762 -0.094 0.000 1.354 310 H HN 0.433 nan 8.280 nan 0.000 0.497 311 A N 0.480 123.347 122.820 0.079 0.000 1.997 311 A HA -0.328 3.993 4.320 0.002 0.000 0.221 311 A C 2.287 179.855 177.584 -0.026 0.000 1.172 311 A CA 2.252 54.299 52.037 0.017 0.000 0.645 311 A CB -0.750 18.248 19.000 -0.004 0.000 0.813 311 A HN 0.523 nan 8.150 nan 0.000 0.454 312 R N 0.082 120.551 120.500 -0.051 0.000 2.070 312 R HA -0.164 4.177 4.340 0.002 0.000 0.233 312 R C 1.974 178.225 176.300 -0.082 0.000 1.137 312 R CA 1.948 58.009 56.100 -0.066 0.000 0.945 312 R CB -0.517 29.737 30.300 -0.076 0.000 0.845 312 R HN 0.643 nan 8.270 nan 0.000 0.430 313 E N 0.712 120.845 120.200 -0.111 0.000 2.048 313 E HA -0.242 4.109 4.350 0.002 0.000 0.202 313 E C 1.910 178.443 176.600 -0.111 0.000 1.021 313 E CA 1.707 58.029 56.400 -0.131 0.000 0.825 313 E CB -0.125 29.452 29.700 -0.204 0.000 0.756 313 E HN 0.263 nan 8.360 nan 0.000 0.454 314 K N 0.439 120.793 120.400 -0.076 0.000 2.173 314 K HA -0.169 4.152 4.320 0.002 0.000 0.207 314 K C 1.984 178.530 176.600 -0.090 0.000 1.046 314 K CA 0.837 57.087 56.287 -0.062 0.000 0.929 314 K CB -0.246 32.249 32.500 -0.009 0.000 0.720 314 K HN 0.182 nan 8.250 nan 0.000 0.453 315 L N 0.480 121.655 121.223 -0.080 0.000 2.270 315 L HA -0.047 4.295 4.340 0.002 0.000 0.210 315 L C 2.283 179.089 176.870 -0.106 0.000 1.104 315 L CA 0.810 55.602 54.840 -0.081 0.000 0.804 315 L CB -0.611 41.413 42.059 -0.057 0.000 0.937 315 L HN -0.121 nan 8.230 nan 0.000 0.450 316 V N -0.206 119.638 119.914 -0.117 0.000 2.379 316 V HA -0.207 3.914 4.120 0.002 0.000 0.245 316 V C 2.347 178.327 176.094 -0.191 0.000 1.044 316 V CA 1.244 63.471 62.300 -0.123 0.000 1.036 316 V CB -0.269 31.491 31.823 -0.104 0.000 0.664 316 V HN 0.433 nan 8.190 nan 0.000 0.453 317 E N 0.095 120.135 120.200 -0.267 0.000 2.072 317 E HA -0.201 4.150 4.350 0.002 0.000 0.191 317 E C 2.237 178.423 176.600 -0.690 0.000 0.985 317 E CA 1.030 57.111 56.400 -0.532 0.000 0.801 317 E CB -0.164 29.234 29.700 -0.503 0.000 0.750 317 E HN 0.525 nan 8.360 nan 0.000 0.452 318 K N 0.989 121.163 120.400 -0.376 0.000 2.211 318 K HA -0.159 4.162 4.320 0.002 0.000 0.203 318 K C 2.168 178.677 176.600 -0.150 0.000 1.050 318 K CA 1.267 57.411 56.287 -0.237 0.000 0.945 318 K CB -0.042 32.395 32.500 -0.106 0.000 0.732 318 K HN 0.085 nan 8.250 nan 0.000 0.451 319 K N 0.357 120.670 120.400 -0.146 0.000 2.314 319 K HA 0.007 4.328 4.320 0.002 0.000 0.198 319 K C 1.658 178.224 176.600 -0.056 0.000 1.045 319 K CA 0.644 56.886 56.287 -0.074 0.000 0.988 319 K CB 0.229 32.693 32.500 -0.060 0.000 0.783 319 K HN -0.105 nan 8.250 nan 0.000 0.484 320 E N 1.029 121.158 120.200 -0.118 0.000 2.047 320 E HA -0.150 4.201 4.350 0.002 0.000 0.191 320 E C 1.904 178.596 176.600 0.153 0.000 0.987 320 E CA 1.447 57.833 56.400 -0.023 0.000 0.799 320 E CB -0.269 29.381 29.700 -0.084 0.000 0.752 320 E HN 0.535 nan 8.360 nan 0.000 0.449 321 Y N 0.016 120.312 120.300 -0.006 0.000 2.200 321 Y HA -0.202 4.349 4.550 0.002 0.000 0.290 321 Y C 2.528 178.426 175.900 -0.004 0.000 1.137 321 Y CA -0.082 58.015 58.100 -0.004 0.000 1.163 321 Y CB -0.130 38.328 38.460 -0.003 0.000 0.988 321 Y HN 0.021 nan 8.280 nan 0.000 0.518 322 L N 0.557 121.872 121.223 0.153 0.000 2.042 322 L HA -0.284 4.057 4.340 0.002 0.000 0.210 322 L C 2.433 179.337 176.870 0.058 0.000 1.076 322 L CA 1.743 56.630 54.840 0.079 0.000 0.749 322 L CB -0.873 41.210 42.059 0.040 0.000 0.893 322 L HN 0.254 nan 8.230 nan 0.000 0.432 323 Q N -0.879 118.953 119.800 0.054 0.000 2.061 323 Q HA -0.266 4.075 4.340 0.002 0.000 0.204 323 Q C 2.177 178.202 176.000 0.042 0.000 0.984 323 Q CA 2.048 57.874 55.803 0.038 0.000 0.846 323 Q CB -0.119 28.639 28.738 0.034 0.000 0.902 323 Q HN 0.579 nan 8.270 nan 0.000 0.421 324 E N 0.310 120.548 120.200 0.063 0.000 2.046 324 E HA -0.184 4.168 4.350 0.002 0.000 0.190 324 E C 2.060 178.681 176.600 0.034 0.000 0.982 324 E CA 0.872 57.300 56.400 0.047 0.000 0.800 324 E CB 0.039 29.770 29.700 0.052 0.000 0.756 324 E HN 0.318 nan 8.360 nan 0.000 0.449 325 Q N 0.173 119.998 119.800 0.042 0.000 2.152 325 Q HA -0.205 4.137 4.340 0.002 0.000 0.206 325 Q C 2.177 178.192 176.000 0.024 0.000 0.985 325 Q CA 0.989 56.810 55.803 0.030 0.000 0.863 325 Q CB -0.086 28.676 28.738 0.040 0.000 0.904 325 Q HN 0.188 nan 8.270 nan 0.000 0.422 326 L N 0.817 122.054 121.223 0.023 0.000 2.044 326 L HA -0.121 4.220 4.340 0.002 0.000 0.205 326 L C 2.066 178.941 176.870 0.009 0.000 1.075 326 L CA 1.700 56.546 54.840 0.010 0.000 0.747 326 L CB -0.317 41.744 42.059 0.004 0.000 0.903 326 L HN 0.060 nan 8.230 nan 0.000 0.435 327 E N -0.425 119.784 120.200 0.014 0.000 2.097 327 E HA -0.309 4.043 4.350 0.002 0.000 0.196 327 E C 1.999 178.612 176.600 0.021 0.000 1.000 327 E CA 1.443 57.852 56.400 0.015 0.000 0.804 327 E CB -0.126 29.585 29.700 0.017 0.000 0.740 327 E HN 0.562 nan 8.360 nan 0.000 0.454 328 Q N 0.981 120.794 119.800 0.022 0.000 1.891 328 Q HA -0.124 4.217 4.340 0.002 0.000 0.214 328 Q C 2.317 178.339 176.000 0.038 0.000 0.995 328 Q CA 1.435 57.252 55.803 0.025 0.000 0.866 328 Q CB -0.770 27.978 28.738 0.017 0.000 0.931 328 Q HN 0.285 nan 8.270 nan 0.000 0.422 329 L N 0.262 121.508 121.223 0.038 0.000 2.302 329 L HA -0.341 4.001 4.340 0.002 0.000 0.218 329 L C 2.281 179.200 176.870 0.082 0.000 1.100 329 L CA 1.789 56.663 54.840 0.057 0.000 0.774 329 L CB -0.192 41.890 42.059 0.039 0.000 0.896 329 L HN 0.461 nan 8.230 nan 0.000 0.439 330 Q N -0.234 119.598 119.800 0.053 0.000 2.096 330 Q HA -0.147 4.194 4.340 0.002 0.000 0.197 330 Q C 2.155 178.221 176.000 0.110 0.000 0.964 330 Q CA 1.414 57.255 55.803 0.063 0.000 0.838 330 Q CB 0.019 28.765 28.738 0.014 0.000 0.906 330 Q HN 0.361 nan 8.270 nan 0.000 0.444 331 R N 0.173 120.717 120.500 0.074 0.000 2.091 331 R HA -0.142 4.200 4.340 0.002 0.000 0.238 331 R C 2.174 178.522 176.300 0.080 0.000 1.136 331 R CA 1.775 57.915 56.100 0.067 0.000 0.959 331 R CB -0.231 30.093 30.300 0.041 0.000 0.856 331 R HN 0.389 nan 8.270 nan 0.000 0.437 332 E N -0.478 119.772 120.200 0.084 0.000 2.204 332 E HA -0.182 4.170 4.350 0.002 0.000 0.194 332 E C 1.479 178.137 176.600 0.097 0.000 0.989 332 E CA 0.813 57.256 56.400 0.072 0.000 0.824 332 E CB -0.062 29.676 29.700 0.062 0.000 0.756 332 E HN 0.280 nan 8.360 nan 0.000 0.477 333 F N 1.827 121.778 119.950 0.001 0.000 2.270 333 F HA 0.000 4.529 4.527 0.002 0.000 0.295 333 F C 1.687 177.487 175.800 0.001 0.000 1.087 333 F CA 0.818 58.819 58.000 0.001 0.000 1.365 333 F CB 0.146 39.146 39.000 0.001 0.000 1.056 333 F HN -0.106 nan 8.300 nan 0.000 0.506 334 N N 1.292 120.128 118.700 0.227 0.000 2.270 334 N HA -0.166 4.575 4.740 0.002 0.000 0.181 334 N C 1.622 177.134 175.510 0.004 0.000 1.016 334 N CA 1.601 54.729 53.050 0.131 0.000 0.870 334 N CB -0.468 38.097 38.487 0.130 0.000 0.979 334 N HN 0.524 nan 8.380 nan 0.000 0.431 335 K N -0.151 120.244 120.400 -0.008 0.000 2.418 335 K HA 0.086 4.407 4.320 0.002 0.000 0.195 335 K C 1.148 177.702 176.600 -0.076 0.000 1.035 335 K CA 0.162 56.431 56.287 -0.031 0.000 1.003 335 K CB 0.416 32.909 32.500 -0.012 0.000 0.793 335 K HN -0.035 nan 8.250 nan 0.000 0.494 336 L N 1.693 122.830 121.223 -0.143 0.000 2.540 336 L HA 0.176 4.517 4.340 0.002 0.000 0.215 336 L C 0.772 177.503 176.870 -0.232 0.000 1.204 336 L CA 0.019 54.734 54.840 -0.208 0.000 0.841 336 L CB 0.491 42.355 42.059 -0.326 0.000 1.420 336 L HN 0.207 nan 8.230 nan 0.000 0.519 337 K N 0.000 120.258 120.400 -0.236 0.000 2.780 337 K HA 0.000 4.321 4.320 0.002 0.000 0.191 337 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 337 K CB 0.000 32.424 32.500 -0.126 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543