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 3jsv_1_D DATA FIRST_RESID 256 DATA SEQUENCE LRQQLQQAEE ALVAKQELID KLKEEAEQHK IVMETVPVLK AQADIYKADF DATA SEQUENCE QAERHAREKL VEKKEYLQEQ LEQLQREFNK LKVGCH 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 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.870 176.870 0.000 0.000 1.165 256 L CA 0.000 54.840 54.840 0.000 0.000 0.813 256 L CB 0.000 42.059 42.059 0.000 0.000 0.961 257 R N 0.058 120.558 120.500 0.000 0.000 2.092 257 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 257 R C 1.595 177.896 176.300 0.000 0.000 1.119 257 R CA 2.003 58.103 56.100 0.000 0.000 0.970 257 R CB -0.240 30.060 30.300 -0.000 0.000 0.864 257 R HN 0.544 nan 8.270 nan 0.000 0.440 258 Q N 0.118 119.918 119.800 0.000 0.000 2.297 258 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 258 Q C 1.877 177.877 176.000 0.000 0.000 0.962 258 Q CA 0.927 56.730 55.803 0.000 0.000 0.879 258 Q CB 0.053 28.791 28.738 0.000 0.000 0.947 258 Q HN 0.174 nan 8.270 nan 0.000 0.462 259 Q N 0.761 120.561 119.800 0.000 0.000 2.311 259 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 259 Q C 1.484 177.484 176.000 0.000 0.000 0.954 259 Q CA 0.976 56.779 55.803 0.000 0.000 0.885 259 Q CB 0.182 28.920 28.738 0.000 0.000 0.963 259 Q HN 0.391 nan 8.270 nan 0.000 0.471 260 L N -0.757 120.466 121.223 0.000 0.000 2.130 260 L HA -0.032 4.308 4.340 -0.000 0.000 0.200 260 L C 2.343 179.213 176.870 0.000 0.000 1.075 260 L CA 0.878 55.718 54.840 0.000 0.000 0.768 260 L CB -0.518 41.541 42.059 0.000 0.000 0.933 260 L HN 0.159 nan 8.230 nan 0.000 0.451 261 Q N 0.194 119.994 119.800 0.000 0.000 2.197 261 Q HA -0.277 4.063 4.340 -0.000 0.000 0.207 261 Q C 2.031 178.031 176.000 0.000 0.000 0.984 261 Q CA 1.527 57.330 55.803 0.000 0.000 0.869 261 Q CB -0.185 28.553 28.738 0.000 0.000 0.906 261 Q HN 0.560 nan 8.270 nan 0.000 0.426 262 Q N -0.919 118.881 119.800 0.000 0.000 2.432 262 Q HA 0.059 4.399 4.340 -0.000 0.000 0.205 262 Q C 1.474 177.474 176.000 0.000 0.000 0.945 262 Q CA 0.708 56.511 55.803 0.000 0.000 0.924 262 Q CB 0.308 29.046 28.738 0.000 0.000 1.016 262 Q HN 0.341 nan 8.270 nan 0.000 0.503 263 A N 0.206 123.026 122.820 0.000 0.000 2.169 263 A HA 0.006 4.326 4.320 -0.000 0.000 0.210 263 A C 1.466 179.050 177.584 0.000 0.000 1.168 263 A CA 0.170 52.207 52.037 0.000 0.000 0.813 263 A CB 0.275 19.275 19.000 0.000 0.000 0.861 263 A HN 0.196 nan 8.150 nan 0.000 0.481 264 E N 0.357 120.557 120.200 0.000 0.000 2.011 264 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 264 E C 1.597 178.198 176.600 0.000 0.000 0.979 264 E CA 0.970 57.370 56.400 0.000 0.000 0.822 264 E CB -0.268 29.432 29.700 0.000 0.000 0.782 264 E HN 0.600 nan 8.360 nan 0.000 0.459 265 E N 0.798 120.998 120.200 0.000 0.000 2.273 265 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 265 E C 1.867 178.467 176.600 0.000 0.000 1.002 265 E CA 0.845 57.245 56.400 0.000 0.000 0.828 265 E CB -0.133 29.567 29.700 0.000 0.000 0.747 265 E HN 0.242 nan 8.360 nan 0.000 0.491 266 A N 1.051 123.871 122.820 0.000 0.000 1.898 266 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 266 A C 2.119 179.704 177.584 0.001 0.000 1.183 266 A CA 0.610 52.647 52.037 0.001 0.000 0.622 266 A CB -0.421 18.579 19.000 0.001 0.000 0.824 266 A HN 0.281 nan 8.150 nan 0.000 0.444 267 L N -0.118 121.105 121.223 0.001 0.000 2.217 267 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 267 L C 2.157 179.027 176.870 0.000 0.000 1.107 267 L CA 0.862 55.702 54.840 0.001 0.000 0.783 267 L CB -0.130 41.929 42.059 0.000 0.000 0.919 267 L HN 0.198 nan 8.230 nan 0.000 0.442 268 V N 0.548 120.462 119.914 0.000 0.000 2.216 268 V HA -0.317 3.803 4.120 -0.000 0.000 0.243 268 V C 2.818 178.912 176.094 0.000 0.000 1.044 268 V CA 1.951 64.251 62.300 0.000 0.000 0.995 268 V CB -1.282 30.540 31.823 -0.000 0.000 0.633 268 V HN 0.578 nan 8.190 nan 0.000 0.446 269 A N -0.596 122.224 122.820 0.000 0.000 2.024 269 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 269 A C 2.289 179.873 177.584 0.001 0.000 1.164 269 A CA 2.154 54.191 52.037 0.000 0.000 0.643 269 A CB -0.592 18.408 19.000 0.000 0.000 0.806 269 A HN 0.551 nan 8.150 nan 0.000 0.451 270 K N -0.998 119.403 120.400 0.001 0.000 2.362 270 K HA -0.181 4.138 4.320 -0.000 0.000 0.200 270 K C 2.086 178.687 176.600 0.002 0.000 1.046 270 K CA 1.457 57.745 56.287 0.001 0.000 0.952 270 K CB -0.008 32.493 32.500 0.001 0.000 0.753 270 K HN 0.479 nan 8.250 nan 0.000 0.466 271 Q N 0.907 120.707 119.800 0.001 0.000 2.297 271 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 271 Q C 1.032 177.032 176.000 0.000 0.000 0.931 271 Q CA 1.339 57.142 55.803 0.001 0.000 0.885 271 Q CB 0.309 29.047 28.738 0.000 0.000 0.991 271 Q HN 0.322 nan 8.270 nan 0.000 0.498 272 E N -0.240 119.959 120.200 -0.000 0.000 2.268 272 E HA -0.143 4.206 4.350 -0.000 0.000 0.195 272 E C 1.452 178.052 176.600 -0.000 0.000 0.995 272 E CA 0.779 57.179 56.400 -0.001 0.000 0.836 272 E CB 0.013 29.712 29.700 -0.001 0.000 0.763 272 E HN 0.246 nan 8.360 nan 0.000 0.491 273 L N 0.472 121.696 121.223 0.001 0.000 2.202 273 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 273 L C 1.865 178.737 176.870 0.004 0.000 1.083 273 L CA 1.149 55.990 54.840 0.003 0.000 0.790 273 L CB 0.052 42.113 42.059 0.004 0.000 0.942 273 L HN 0.055 nan 8.230 nan 0.000 0.452 274 I N -0.373 120.199 120.570 0.003 0.000 2.394 274 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 274 I C 1.502 177.620 176.117 0.002 0.000 1.136 274 I CA 1.019 62.322 61.300 0.004 0.000 1.425 274 I CB -0.341 37.661 38.000 0.003 0.000 1.079 274 I HN 0.265 nan 8.210 nan 0.000 0.425 275 D N 0.895 121.295 120.400 -0.000 0.000 2.347 275 D HA -0.090 4.550 4.640 -0.000 0.000 0.215 275 D C 1.964 178.260 176.300 -0.007 0.000 0.976 275 D CA 0.823 54.821 54.000 -0.004 0.000 0.884 275 D CB 0.164 40.961 40.800 -0.004 0.000 0.915 275 D HN 0.395 nan 8.370 nan 0.000 0.526 276 K N 0.052 120.449 120.400 -0.005 0.000 2.166 276 K HA 0.124 4.444 4.320 -0.000 0.000 0.201 276 K C 2.117 178.713 176.600 -0.008 0.000 1.052 276 K CA 0.212 56.494 56.287 -0.008 0.000 0.969 276 K CB 0.291 32.789 32.500 -0.003 0.000 0.761 276 K HN 0.069 nan 8.250 nan 0.000 0.459 277 L N 1.001 122.226 121.223 0.004 0.000 2.376 277 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 277 L C 1.908 178.785 176.870 0.011 0.000 1.133 277 L CA 1.002 55.852 54.840 0.017 0.000 0.816 277 L CB -0.142 41.932 42.059 0.025 0.000 0.933 277 L HN 0.123 nan 8.230 nan 0.000 0.449 278 K N 0.366 120.766 120.400 -0.001 0.000 2.166 278 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 278 K C 1.804 178.389 176.600 -0.024 0.000 1.052 278 K CA 0.898 57.182 56.287 -0.004 0.000 0.969 278 K CB 0.156 32.654 32.500 -0.002 0.000 0.761 278 K HN 0.375 nan 8.250 nan 0.000 0.459 279 E N 1.073 121.253 120.200 -0.034 0.000 2.481 279 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 279 E C 1.554 178.098 176.600 -0.093 0.000 1.047 279 E CA 0.726 57.096 56.400 -0.049 0.000 0.867 279 E CB 0.236 29.913 29.700 -0.039 0.000 0.858 279 E HN 0.261 nan 8.360 nan 0.000 0.513 280 E N 0.298 120.433 120.200 -0.110 0.000 2.216 280 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 280 E C 1.921 178.275 176.600 -0.408 0.000 0.973 280 E CA 0.644 56.904 56.400 -0.232 0.000 0.851 280 E CB 0.084 29.707 29.700 -0.127 0.000 0.804 280 E HN 0.366 nan 8.360 nan 0.000 0.477 281 A N 1.097 123.841 122.820 -0.125 0.000 1.968 281 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 281 A C 1.946 179.513 177.584 -0.028 0.000 1.169 281 A CA 0.955 53.006 52.037 0.024 0.000 0.638 281 A CB -0.217 18.827 19.000 0.074 0.000 0.812 281 A HN 0.108 nan 8.150 nan 0.000 0.446 282 E N 0.145 120.305 120.200 -0.068 0.000 2.208 282 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 282 E C 2.163 178.723 176.600 -0.067 0.000 0.988 282 E CA 0.926 57.299 56.400 -0.045 0.000 0.828 282 E CB -0.239 29.438 29.700 -0.039 0.000 0.763 282 E HN 0.766 nan 8.360 nan 0.000 0.478 283 Q N -0.477 119.230 119.800 -0.154 0.000 2.079 283 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 283 Q C 2.055 178.009 176.000 -0.077 0.000 0.974 283 Q CA 0.870 56.587 55.803 -0.143 0.000 0.840 283 Q CB -0.224 28.383 28.738 -0.218 0.000 0.898 283 Q HN 0.428 nan 8.270 nan 0.000 0.430 284 H N 1.487 120.554 119.070 -0.004 0.000 2.267 284 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 284 H C 2.043 177.368 175.328 -0.005 0.000 1.080 284 H CA 1.284 57.329 56.048 -0.004 0.000 1.278 284 H CB -0.206 29.553 29.762 -0.004 0.000 1.365 284 H HN 0.176 nan 8.280 nan 0.000 0.489 285 K N 0.322 120.800 120.400 0.130 0.000 2.127 285 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 285 K C 2.365 178.989 176.600 0.041 0.000 1.047 285 K CA 1.422 57.749 56.287 0.067 0.000 0.927 285 K CB -0.215 32.311 32.500 0.043 0.000 0.716 285 K HN 0.220 nan 8.250 nan 0.000 0.450 286 I N 0.599 121.187 120.570 0.029 0.000 2.286 286 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 286 I C 2.145 178.275 176.117 0.022 0.000 1.115 286 I CA 0.982 62.292 61.300 0.017 0.000 1.392 286 I CB -0.182 37.821 38.000 0.005 0.000 1.065 286 I HN -0.054 nan 8.210 nan 0.000 0.418 287 V N 0.288 120.224 119.914 0.037 0.000 2.453 287 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 287 V C 2.325 178.435 176.094 0.026 0.000 1.048 287 V CA 1.577 63.897 62.300 0.035 0.000 1.049 287 V CB -0.407 31.450 31.823 0.056 0.000 0.672 287 V HN 0.377 nan 8.190 nan 0.000 0.457 288 M N -0.445 119.174 119.600 0.032 0.000 2.319 288 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 288 M C 1.857 178.162 176.300 0.008 0.000 1.068 288 M CA 1.384 56.694 55.300 0.017 0.000 1.118 288 M CB -0.381 32.231 32.600 0.019 0.000 1.395 288 M HN 0.329 nan 8.290 nan 0.000 0.435 289 E N -0.693 119.514 120.200 0.011 0.000 2.515 289 E HA -0.106 4.244 4.350 -0.000 0.000 0.201 289 E C 1.515 178.115 176.600 0.000 0.000 1.071 289 E CA 0.636 57.040 56.400 0.005 0.000 0.880 289 E CB -0.069 29.635 29.700 0.007 0.000 0.828 289 E HN 0.303 nan 8.360 nan 0.000 0.540 290 T N -0.731 113.822 114.554 -0.001 0.000 3.022 290 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 290 T C 1.717 176.408 174.700 -0.015 0.000 1.060 290 T CA -0.023 62.073 62.100 -0.008 0.000 1.013 290 T CB 0.323 69.187 68.868 -0.006 0.000 0.982 290 T HN -0.050 nan 8.240 nan 0.000 0.508 291 V N 3.740 123.646 119.914 -0.013 0.000 2.255 291 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 291 V C -0.220 175.859 176.094 -0.024 0.000 1.051 291 V CA 2.049 64.338 62.300 -0.019 0.000 1.018 291 V CB -1.314 30.500 31.823 -0.016 0.000 0.641 291 V HN 0.458 nan 8.190 nan 0.000 0.445 292 P HA -0.084 nan 4.420 nan 0.000 0.217 292 P C 1.866 179.149 177.300 -0.027 0.000 1.150 292 P CA 1.351 64.438 63.100 -0.020 0.000 0.832 292 P CB -0.075 31.616 31.700 -0.013 0.000 0.787 293 V N 0.484 120.382 119.914 -0.027 0.000 2.343 293 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 293 V C 2.826 178.885 176.094 -0.058 0.000 1.051 293 V CA 1.517 63.797 62.300 -0.034 0.000 1.036 293 V CB -1.307 30.501 31.823 -0.026 0.000 0.654 293 V HN 0.005 nan 8.190 nan 0.000 0.451 294 L N -0.454 120.733 121.223 -0.060 0.000 2.083 294 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 294 L C 2.614 179.425 176.870 -0.099 0.000 1.083 294 L CA 1.667 56.455 54.840 -0.086 0.000 0.752 294 L CB -0.594 41.426 42.059 -0.065 0.000 0.899 294 L HN 0.324 nan 8.230 nan 0.000 0.433 295 K N -0.000 120.359 120.400 -0.069 0.000 2.025 295 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 295 K C 2.298 178.856 176.600 -0.070 0.000 1.049 295 K CA 1.253 57.502 56.287 -0.063 0.000 0.933 295 K CB -0.336 32.140 32.500 -0.039 0.000 0.714 295 K HN 0.254 nan 8.250 nan 0.000 0.438 296 A N 2.036 124.820 122.820 -0.060 0.000 1.873 296 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 296 A C 2.264 179.797 177.584 -0.086 0.000 1.193 296 A CA 2.084 54.091 52.037 -0.050 0.000 0.629 296 A CB -0.880 18.099 19.000 -0.034 0.000 0.826 296 A HN 0.456 nan 8.150 nan 0.000 0.447 297 Q N -0.552 119.157 119.800 -0.152 0.000 2.077 297 Q HA -0.207 4.132 4.340 -0.000 0.000 0.206 297 Q C 2.182 177.917 176.000 -0.441 0.000 0.989 297 Q CA 2.252 57.858 55.803 -0.330 0.000 0.853 297 Q CB -0.448 28.046 28.738 -0.407 0.000 0.907 297 Q HN 0.610 nan 8.270 nan 0.000 0.418 298 A N 1.390 124.033 122.820 -0.295 0.000 1.873 298 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 298 A C 1.807 179.348 177.584 -0.070 0.000 1.193 298 A CA 2.029 53.950 52.037 -0.194 0.000 0.629 298 A CB -0.990 17.941 19.000 -0.115 0.000 0.826 298 A HN 0.604 nan 8.150 nan 0.000 0.447 299 D N -0.042 120.335 120.400 -0.039 0.000 2.104 299 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 299 D C 1.966 178.309 176.300 0.072 0.000 0.994 299 D CA 1.570 55.581 54.000 0.020 0.000 0.830 299 D CB -0.427 40.381 40.800 0.013 0.000 0.959 299 D HN 0.555 nan 8.370 nan 0.000 0.452 300 I N 0.688 121.304 120.570 0.075 0.000 2.069 300 I HA -0.347 3.823 4.170 -0.000 0.000 0.237 300 I C 2.509 178.801 176.117 0.292 0.000 1.053 300 I CA 1.300 62.701 61.300 0.169 0.000 1.311 300 I CB -0.552 37.569 38.000 0.202 0.000 1.030 300 I HN -0.011 nan 8.210 nan 0.000 0.398 301 Y N 1.057 121.378 120.300 0.036 0.000 2.151 301 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 301 Y C 2.584 178.530 175.900 0.077 0.000 1.166 301 Y CA 1.410 59.537 58.100 0.046 0.000 1.163 301 Y CB -1.149 37.325 38.460 0.023 0.000 0.974 301 Y HN 0.214 nan 8.280 nan 0.000 0.511 302 K N 0.244 120.784 120.400 0.232 0.000 2.032 302 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 302 K C 2.324 179.066 176.600 0.237 0.000 1.048 302 K CA 1.493 57.891 56.287 0.184 0.000 0.927 302 K CB -0.321 32.243 32.500 0.108 0.000 0.712 302 K HN 0.203 nan 8.250 nan 0.000 0.441 303 A N 1.959 124.884 122.820 0.175 0.000 1.859 303 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 303 A C 1.805 179.467 177.584 0.131 0.000 1.198 303 A CA 2.210 54.331 52.037 0.141 0.000 0.629 303 A CB -0.936 18.129 19.000 0.109 0.000 0.830 303 A HN 0.506 nan 8.150 nan 0.000 0.446 304 D N -1.018 119.459 120.400 0.129 0.000 2.133 304 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 304 D C 1.635 177.986 176.300 0.084 0.000 1.001 304 D CA 1.750 55.799 54.000 0.082 0.000 0.844 304 D CB -0.582 40.248 40.800 0.049 0.000 0.944 304 D HN 0.492 nan 8.370 nan 0.000 0.447 305 F N 1.823 121.777 119.950 0.005 0.000 2.025 305 F HA -0.279 4.248 4.527 0.000 0.000 0.297 305 F C 2.527 178.306 175.800 -0.034 0.000 1.132 305 F CA 1.937 59.929 58.000 -0.012 0.000 1.191 305 F CB -0.650 38.350 39.000 -0.001 0.000 0.963 305 F HN -0.078 nan 8.300 nan 0.000 0.481 306 Q N 0.288 119.992 119.800 -0.159 0.000 2.133 306 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 306 Q C 2.445 178.262 176.000 -0.305 0.000 0.991 306 Q CA 1.899 57.500 55.803 -0.337 0.000 0.867 306 Q CB -0.679 28.047 28.738 -0.020 0.000 0.911 306 Q HN 0.624 nan 8.270 nan 0.000 0.417 307 A N 1.019 123.786 122.820 -0.090 0.000 1.865 307 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 307 A C 1.939 179.469 177.584 -0.091 0.000 1.191 307 A CA 1.756 53.788 52.037 -0.008 0.000 0.623 307 A CB -0.574 18.436 19.000 0.016 0.000 0.826 307 A HN 0.295 nan 8.150 nan 0.000 0.444 308 E N -0.502 119.606 120.200 -0.154 0.000 2.333 308 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 308 E C 2.045 178.490 176.600 -0.258 0.000 1.007 308 E CA 1.136 57.438 56.400 -0.163 0.000 0.845 308 E CB -0.154 29.467 29.700 -0.132 0.000 0.766 308 E HN 0.592 nan 8.360 nan 0.000 0.507 309 R N -1.182 119.049 120.500 -0.448 0.000 2.066 309 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 309 R C 1.998 178.113 176.300 -0.309 0.000 1.122 309 R CA 0.946 56.748 56.100 -0.496 0.000 0.974 309 R CB -0.107 29.707 30.300 -0.811 0.000 0.871 309 R HN 0.332 nan 8.270 nan 0.000 0.435 310 H N 0.020 118.994 119.070 -0.161 0.000 2.387 310 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 310 H C 1.903 177.184 175.328 -0.079 0.000 1.090 310 H CA 1.500 57.489 56.048 -0.098 0.000 1.332 310 H CB -0.195 29.521 29.762 -0.077 0.000 1.386 310 H HN 0.343 nan 8.280 nan 0.000 0.516 311 A N 1.243 124.081 122.820 0.030 0.000 1.933 311 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 311 A C 2.507 180.080 177.584 -0.018 0.000 1.175 311 A CA 1.212 53.249 52.037 0.001 0.000 0.628 311 A CB -0.273 18.717 19.000 -0.016 0.000 0.814 311 A HN 0.143 nan 8.150 nan 0.000 0.444 312 R N -0.056 120.415 120.500 -0.048 0.000 2.075 312 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 312 R C 1.922 178.204 176.300 -0.030 0.000 1.114 312 R CA 1.593 57.666 56.100 -0.045 0.000 0.972 312 R CB -0.417 29.840 30.300 -0.071 0.000 0.869 312 R HN 0.735 nan 8.270 nan 0.000 0.437 313 E N 0.282 120.462 120.200 -0.034 0.000 2.058 313 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 313 E C 2.088 178.692 176.600 0.007 0.000 0.997 313 E CA 1.386 57.780 56.400 -0.010 0.000 0.801 313 E CB 0.008 29.710 29.700 0.004 0.000 0.746 313 E HN 0.269 nan 8.360 nan 0.000 0.450 314 K N 0.476 120.884 120.400 0.014 0.000 2.057 314 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 314 K C 1.994 178.594 176.600 0.001 0.000 1.050 314 K CA 0.621 56.912 56.287 0.006 0.000 0.935 314 K CB -0.170 32.331 32.500 0.003 0.000 0.715 314 K HN 0.046 nan 8.250 nan 0.000 0.439 315 L N 1.008 122.232 121.223 0.000 0.000 2.633 315 L HA -0.076 4.263 4.340 -0.000 0.000 0.235 315 L C 1.349 178.224 176.870 0.008 0.000 1.163 315 L CA 1.020 55.861 54.840 0.002 0.000 0.859 315 L CB 0.038 42.095 42.059 -0.003 0.000 0.973 315 L HN -0.118 nan 8.230 nan 0.000 0.451 316 V N -1.236 118.683 119.914 0.008 0.000 2.795 316 V HA -0.036 4.084 4.120 -0.000 0.000 0.243 316 V C 2.191 178.300 176.094 0.025 0.000 1.069 316 V CA 1.050 63.358 62.300 0.014 0.000 1.089 316 V CB -0.108 31.721 31.823 0.009 0.000 0.756 316 V HN 0.418 nan 8.190 nan 0.000 0.471 317 E N 0.518 120.730 120.200 0.020 0.000 2.072 317 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 317 E C 2.132 178.762 176.600 0.051 0.000 0.985 317 E CA 0.976 57.391 56.400 0.026 0.000 0.801 317 E CB -0.122 29.575 29.700 -0.005 0.000 0.750 317 E HN 0.541 nan 8.360 nan 0.000 0.452 318 K N 0.985 121.405 120.400 0.034 0.000 2.152 318 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 318 K C 2.150 178.803 176.600 0.089 0.000 1.048 318 K CA 1.087 57.407 56.287 0.056 0.000 0.933 318 K CB -0.033 32.484 32.500 0.029 0.000 0.721 318 K HN -0.032 nan 8.250 nan 0.000 0.447 319 K N 1.373 121.811 120.400 0.064 0.000 2.128 319 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 319 K C 1.478 178.116 176.600 0.064 0.000 1.050 319 K CA 0.752 57.072 56.287 0.054 0.000 0.966 319 K CB 0.298 32.816 32.500 0.031 0.000 0.759 319 K HN 0.058 nan 8.250 nan 0.000 0.454 320 E N -0.436 119.808 120.200 0.073 0.000 2.409 320 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 320 E C 1.178 177.848 176.600 0.118 0.000 1.024 320 E CA 0.591 57.035 56.400 0.073 0.000 0.861 320 E CB 0.033 29.771 29.700 0.065 0.000 0.788 320 E HN 0.352 nan 8.360 nan 0.000 0.521 321 Y N 0.619 120.918 120.300 -0.002 0.000 2.448 321 Y HA 0.044 4.594 4.550 -0.000 0.000 0.289 321 Y C 1.684 177.582 175.900 -0.004 0.000 1.114 321 Y CA 0.568 58.666 58.100 -0.003 0.000 1.235 321 Y CB 0.210 38.667 38.460 -0.003 0.000 1.045 321 Y HN -0.065 nan 8.280 nan 0.000 0.554 322 L N -0.690 120.526 121.223 -0.012 0.000 2.209 322 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 322 L C 2.193 179.007 176.870 -0.092 0.000 1.094 322 L CA 0.834 55.624 54.840 -0.084 0.000 0.790 322 L CB -0.493 41.558 42.059 -0.015 0.000 0.932 322 L HN 0.205 nan 8.230 nan 0.000 0.447 323 Q N 0.631 120.401 119.800 -0.049 0.000 1.942 323 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 323 Q C 2.032 177.994 176.000 -0.064 0.000 0.987 323 Q CA 1.895 57.674 55.803 -0.040 0.000 0.844 323 Q CB -0.269 28.461 28.738 -0.013 0.000 0.911 323 Q HN 0.492 nan 8.270 nan 0.000 0.423 324 E N 0.911 121.070 120.200 -0.068 0.000 2.147 324 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 324 E C 2.086 178.608 176.600 -0.129 0.000 1.005 324 E CA 1.410 57.764 56.400 -0.077 0.000 0.810 324 E CB -0.155 29.509 29.700 -0.061 0.000 0.736 324 E HN 0.340 nan 8.360 nan 0.000 0.460 325 Q N 0.859 120.525 119.800 -0.223 0.000 1.965 325 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 325 Q C 2.357 178.271 176.000 -0.143 0.000 0.981 325 Q CA 1.133 56.784 55.803 -0.254 0.000 0.834 325 Q CB -0.163 28.335 28.738 -0.399 0.000 0.900 325 Q HN 0.350 nan 8.270 nan 0.000 0.426 326 L N 0.640 121.794 121.223 -0.116 0.000 2.263 326 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 326 L C 1.738 178.578 176.870 -0.050 0.000 1.111 326 L CA 1.500 56.294 54.840 -0.076 0.000 0.773 326 L CB -0.075 41.947 42.059 -0.062 0.000 0.906 326 L HN 0.332 nan 8.230 nan 0.000 0.439 327 E N -0.711 119.460 120.200 -0.049 0.000 2.028 327 E HA -0.270 4.079 4.350 -0.000 0.000 0.190 327 E C 2.096 178.685 176.600 -0.018 0.000 0.984 327 E CA 1.127 57.512 56.400 -0.025 0.000 0.800 327 E CB -0.130 29.555 29.700 -0.024 0.000 0.758 327 E HN 0.420 nan 8.360 nan 0.000 0.448 328 Q N 1.110 120.889 119.800 -0.035 0.000 2.124 328 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 328 Q C 1.781 177.772 176.000 -0.014 0.000 0.977 328 Q CA 1.235 57.023 55.803 -0.025 0.000 0.850 328 Q CB -0.077 28.636 28.738 -0.042 0.000 0.901 328 Q HN 0.256 nan 8.270 nan 0.000 0.429 329 L N 0.355 121.561 121.223 -0.028 0.000 2.599 329 L HA 0.034 4.374 4.340 -0.000 0.000 0.230 329 L C 1.802 178.683 176.870 0.018 0.000 1.141 329 L CA 0.323 55.153 54.840 -0.017 0.000 0.877 329 L CB -0.138 41.890 42.059 -0.050 0.000 1.009 329 L HN 0.255 nan 8.230 nan 0.000 0.447 330 Q N 0.614 120.433 119.800 0.032 0.000 2.349 330 Q HA 0.002 4.342 4.340 -0.000 0.000 0.209 330 Q C 2.116 178.177 176.000 0.103 0.000 0.920 330 Q CA 0.835 56.689 55.803 0.085 0.000 0.901 330 Q CB 0.223 28.994 28.738 0.055 0.000 1.021 330 Q HN 0.270 nan 8.270 nan 0.000 0.519 331 R N 0.303 120.837 120.500 0.056 0.000 2.096 331 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 331 R C 2.027 178.357 176.300 0.050 0.000 1.127 331 R CA 1.631 57.755 56.100 0.041 0.000 0.968 331 R CB -0.108 30.204 30.300 0.021 0.000 0.861 331 R HN 0.417 nan 8.270 nan 0.000 0.440 332 E N 0.081 120.321 120.200 0.067 0.000 2.072 332 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 332 E C 1.546 178.220 176.600 0.123 0.000 0.985 332 E CA 0.901 57.344 56.400 0.073 0.000 0.801 332 E CB -0.130 29.611 29.700 0.068 0.000 0.750 332 E HN 0.196 nan 8.360 nan 0.000 0.452 333 F N 1.601 121.541 119.950 -0.017 0.000 2.502 333 F HA -0.032 4.494 4.527 -0.000 0.000 0.298 333 F C 1.805 177.598 175.800 -0.013 0.000 1.111 333 F CA 0.819 58.809 58.000 -0.016 0.000 1.445 333 F CB 0.110 39.102 39.000 -0.013 0.000 1.081 333 F HN -0.063 nan 8.300 nan 0.000 0.558 334 N N 0.387 119.098 118.700 0.018 0.000 2.420 334 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 334 N C 1.586 177.057 175.510 -0.065 0.000 1.033 334 N CA 0.856 53.871 53.050 -0.058 0.000 0.879 334 N CB 0.053 38.548 38.487 0.014 0.000 1.071 334 N HN 0.216 nan 8.380 nan 0.000 0.437 335 K N 0.609 120.994 120.400 -0.026 0.000 2.362 335 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 335 K C 1.820 178.392 176.600 -0.047 0.000 1.046 335 K CA 0.512 56.783 56.287 -0.027 0.000 0.952 335 K CB 0.270 32.765 32.500 -0.008 0.000 0.753 335 K HN 0.221 nan 8.250 nan 0.000 0.466 336 L N 0.193 121.376 121.223 -0.067 0.000 2.221 336 L HA -0.012 4.328 4.340 -0.000 0.000 0.202 336 L C 2.126 178.903 176.870 -0.154 0.000 1.074 336 L CA 0.625 55.415 54.840 -0.083 0.000 0.795 336 L CB -0.153 41.875 42.059 -0.051 0.000 0.960 336 L HN 0.018 nan 8.230 nan 0.000 0.458 337 K N 0.152 120.412 120.400 -0.233 0.000 2.063 337 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 337 K C 1.981 178.357 176.600 -0.374 0.000 1.048 337 K CA 1.244 57.324 56.287 -0.345 0.000 0.928 337 K CB -0.146 32.101 32.500 -0.421 0.000 0.713 337 K HN 0.094 nan 8.250 nan 0.000 0.442 338 V N 0.551 120.361 119.914 -0.173 0.000 2.490 338 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 338 V C 2.269 178.328 176.094 -0.058 0.000 1.061 338 V CA 2.095 64.378 62.300 -0.029 0.000 1.064 338 V CB -0.790 31.039 31.823 0.009 0.000 0.670 338 V HN 0.478 nan 8.190 nan 0.000 0.461 339 G N -1.587 107.155 108.800 -0.097 0.000 2.484 339 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 339 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 339 G C 1.553 176.399 174.900 -0.091 0.000 1.130 339 G CA 1.105 46.163 45.100 -0.070 0.000 0.784 339 G HN 0.544 nan 8.290 nan 0.000 0.543 340 C N -0.015 119.176 119.300 -0.182 0.000 2.631 340 C HA 0.186 4.646 4.460 -0.000 0.000 0.283 340 C C 1.609 176.533 174.990 -0.111 0.000 1.295 340 C CA -0.724 58.189 59.018 -0.175 0.000 1.697 340 C CB -0.880 26.709 27.740 -0.252 0.000 2.128 340 C HN 0.475 nan 8.230 nan 0.000 0.503 341 H N 0.000 119.047 119.070 -0.038 0.000 2.539 341 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 341 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 341 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496