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 1gu4_1_B DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAVRK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFKQLP 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 268 D HA 0.000 nan 4.640 nan 0.000 0.175 268 D C 0.000 176.124 176.300 -0.293 0.000 2.045 268 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 268 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 269 K N 0.219 120.367 120.400 -0.421 0.000 2.589 269 K HA 0.085 4.405 4.320 0.000 0.000 0.192 269 K C 0.805 177.113 176.600 -0.486 0.000 1.029 269 K CA 0.591 56.306 56.287 -0.955 0.000 1.031 269 K CB -0.119 32.010 32.500 -0.619 0.000 0.821 269 K HN 0.380 nan 8.250 nan 0.000 0.502 270 H N -2.312 116.630 119.070 -0.214 0.000 3.046 270 H HA 0.228 4.784 4.556 0.000 0.000 0.262 270 H C 0.418 175.761 175.328 0.026 0.000 1.044 270 H CA -0.155 55.868 56.048 -0.042 0.000 1.209 270 H CB 0.506 30.244 29.762 -0.041 0.000 1.507 270 H HN -0.011 nan 8.280 nan 0.000 0.507 271 S N 0.130 115.904 115.700 0.123 0.000 2.563 271 S HA -0.122 4.348 4.470 0.000 0.000 0.269 271 S C 1.403 176.094 174.600 0.152 0.000 1.364 271 S CA 0.222 58.497 58.200 0.125 0.000 1.010 271 S CB 0.590 63.858 63.200 0.114 0.000 0.877 271 S HN 0.420 nan 8.310 nan 0.000 0.549 272 D N 0.185 120.648 120.400 0.105 0.000 2.162 272 D HA -0.004 4.636 4.640 0.000 0.000 0.205 272 D C 1.912 178.258 176.300 0.076 0.000 0.964 272 D CA 0.782 54.830 54.000 0.080 0.000 0.847 272 D CB -0.109 40.722 40.800 0.052 0.000 0.988 272 D HN 0.625 nan 8.370 nan 0.000 0.480 273 E N -0.242 120.008 120.200 0.082 0.000 2.077 273 E HA -0.234 4.116 4.350 0.000 0.000 0.193 273 E C 1.950 178.599 176.600 0.082 0.000 0.989 273 E CA 0.844 57.284 56.400 0.066 0.000 0.800 273 E CB -0.445 29.294 29.700 0.065 0.000 0.746 273 E HN 0.458 nan 8.360 nan 0.000 0.452 274 Y N 1.845 122.149 120.300 0.006 0.000 2.128 274 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 274 Y C 2.139 178.035 175.900 -0.007 0.000 1.154 274 Y CA 2.431 60.532 58.100 0.001 0.000 1.149 274 Y CB -0.135 38.328 38.460 0.005 0.000 0.976 274 Y HN -0.043 nan 8.280 nan 0.000 0.505 275 K N 0.395 120.769 120.400 -0.043 0.000 2.097 275 K HA -0.144 4.176 4.320 0.000 0.000 0.206 275 K C 2.107 178.615 176.600 -0.152 0.000 1.049 275 K CA 2.087 58.288 56.287 -0.143 0.000 0.933 275 K CB -0.512 31.989 32.500 0.003 0.000 0.717 275 K HN 0.632 nan 8.250 nan 0.000 0.442 276 I N -1.442 119.076 120.570 -0.086 0.000 2.439 276 I HA -0.152 4.018 4.170 0.000 0.000 0.251 276 I C 2.492 178.550 176.117 -0.098 0.000 1.139 276 I CA 1.038 62.295 61.300 -0.071 0.000 1.438 276 I CB -0.271 37.709 38.000 -0.033 0.000 1.085 276 I HN -0.012 nan 8.210 nan 0.000 0.427 277 R N 0.973 121.397 120.500 -0.127 0.000 2.075 277 R HA -0.080 4.260 4.340 0.000 0.000 0.232 277 R C 2.533 178.722 176.300 -0.184 0.000 1.126 277 R CA 1.066 57.089 56.100 -0.129 0.000 0.963 277 R CB -0.065 30.170 30.300 -0.109 0.000 0.858 277 R HN 0.263 nan 8.270 nan 0.000 0.435 278 R N 0.559 120.868 120.500 -0.317 0.000 2.075 278 R HA -0.122 4.218 4.340 0.000 0.000 0.232 278 R C 2.083 178.280 176.300 -0.172 0.000 1.126 278 R CA 1.479 57.396 56.100 -0.305 0.000 0.963 278 R CB -0.601 29.413 30.300 -0.476 0.000 0.858 278 R HN 0.280 nan 8.270 nan 0.000 0.435 279 E N 1.083 121.195 120.200 -0.146 0.000 2.077 279 E HA -0.145 4.205 4.350 0.000 0.000 0.193 279 E C 1.949 178.507 176.600 -0.071 0.000 0.989 279 E CA 1.457 57.803 56.400 -0.091 0.000 0.800 279 E CB -0.041 29.616 29.700 -0.071 0.000 0.746 279 E HN 0.194 nan 8.360 nan 0.000 0.452 280 R N 0.120 120.578 120.500 -0.071 0.000 2.081 280 R HA -0.089 4.251 4.340 0.000 0.000 0.235 280 R C 2.472 178.742 176.300 -0.049 0.000 1.131 280 R CA 1.401 57.470 56.100 -0.052 0.000 0.960 280 R CB -0.569 29.703 30.300 -0.046 0.000 0.856 280 R HN 0.351 nan 8.270 nan 0.000 0.436 281 N N 0.732 119.395 118.700 -0.062 0.000 2.188 281 N HA -0.142 4.598 4.740 0.000 0.000 0.184 281 N C 1.176 176.659 175.510 -0.045 0.000 1.018 281 N CA 0.979 53.998 53.050 -0.051 0.000 0.858 281 N CB 0.019 38.471 38.487 -0.058 0.000 0.989 281 N HN 0.201 nan 8.380 nan 0.000 0.426 282 N N 1.320 119.988 118.700 -0.054 0.000 2.166 282 N HA -0.091 4.649 4.740 0.000 0.000 0.186 282 N C 1.907 177.397 175.510 -0.033 0.000 1.019 282 N CA 0.668 53.692 53.050 -0.043 0.000 0.856 282 N CB -0.268 38.190 38.487 -0.048 0.000 0.993 282 N HN 0.409 nan 8.380 nan 0.000 0.426 283 I N 0.999 121.548 120.570 -0.034 0.000 2.252 283 I HA -0.208 3.962 4.170 0.000 0.000 0.245 283 I C 2.286 178.389 176.117 -0.023 0.000 1.102 283 I CA 0.921 62.206 61.300 -0.026 0.000 1.385 283 I CB -0.291 37.693 38.000 -0.026 0.000 1.064 283 I HN 0.055 nan 8.210 nan 0.000 0.414 284 A N 0.359 123.164 122.820 -0.024 0.000 1.933 284 A HA -0.132 4.188 4.320 0.000 0.000 0.218 284 A C 2.425 179.998 177.584 -0.019 0.000 1.175 284 A CA 1.511 53.536 52.037 -0.020 0.000 0.628 284 A CB -0.849 18.138 19.000 -0.021 0.000 0.814 284 A HN 0.244 nan 8.150 nan 0.000 0.444 285 V N 0.103 120.004 119.914 -0.021 0.000 2.295 285 V HA -0.268 3.852 4.120 0.000 0.000 0.246 285 V C 2.642 178.727 176.094 -0.016 0.000 1.049 285 V CA 2.221 64.510 62.300 -0.018 0.000 1.024 285 V CB -0.790 31.021 31.823 -0.019 0.000 0.648 285 V HN 0.531 nan 8.190 nan 0.000 0.447 286 R N 0.000 120.490 120.500 -0.017 0.000 2.096 286 R HA -0.201 4.139 4.340 0.000 0.000 0.235 286 R C 2.431 178.722 176.300 -0.014 0.000 1.127 286 R CA 1.655 57.746 56.100 -0.015 0.000 0.968 286 R CB -0.369 29.922 30.300 -0.015 0.000 0.861 286 R HN 0.479 nan 8.270 nan 0.000 0.440 287 K N 0.360 120.751 120.400 -0.014 0.000 2.057 287 K HA -0.123 4.197 4.320 0.000 0.000 0.207 287 K C 2.254 178.846 176.600 -0.013 0.000 1.049 287 K CA 1.640 57.919 56.287 -0.013 0.000 0.931 287 K CB -0.105 32.387 32.500 -0.013 0.000 0.714 287 K HN -0.009 nan 8.250 nan 0.000 0.440 288 S N 0.337 116.029 115.700 -0.013 0.000 2.368 288 S HA -0.071 4.399 4.470 0.000 0.000 0.224 288 S C 1.951 176.543 174.600 -0.013 0.000 1.029 288 S CA 0.785 58.977 58.200 -0.013 0.000 0.988 288 S CB -0.112 63.081 63.200 -0.012 0.000 0.838 288 S HN 0.322 nan 8.310 nan 0.000 0.462 289 R N 0.842 121.334 120.500 -0.013 0.000 2.075 289 R HA -0.043 4.297 4.340 0.000 0.000 0.232 289 R C 1.862 178.153 176.300 -0.015 0.000 1.126 289 R CA 1.508 57.599 56.100 -0.014 0.000 0.963 289 R CB -0.828 29.465 30.300 -0.013 0.000 0.858 289 R HN 0.451 nan 8.270 nan 0.000 0.435 290 D N 0.819 121.210 120.400 -0.015 0.000 2.104 290 D HA -0.180 4.460 4.640 0.000 0.000 0.194 290 D C 1.791 178.080 176.300 -0.018 0.000 0.994 290 D CA 1.220 55.211 54.000 -0.015 0.000 0.830 290 D CB -0.150 40.642 40.800 -0.013 0.000 0.959 290 D HN 0.182 nan 8.370 nan 0.000 0.452 291 K N 0.614 121.004 120.400 -0.016 0.000 2.032 291 K HA -0.144 4.176 4.320 0.000 0.000 0.209 291 K C 1.995 178.583 176.600 -0.021 0.000 1.048 291 K CA 1.488 57.764 56.287 -0.017 0.000 0.927 291 K CB -0.083 32.409 32.500 -0.014 0.000 0.712 291 K HN 0.039 nan 8.250 nan 0.000 0.441 292 A N 1.457 124.265 122.820 -0.019 0.000 1.898 292 A HA -0.146 4.174 4.320 0.000 0.000 0.216 292 A C 1.906 179.474 177.584 -0.026 0.000 1.181 292 A CA 1.623 53.648 52.037 -0.021 0.000 0.620 292 A CB -0.336 18.654 19.000 -0.017 0.000 0.819 292 A HN 0.342 nan 8.150 nan 0.000 0.442 293 K N -1.530 118.855 120.400 -0.026 0.000 2.211 293 K HA -0.099 4.221 4.320 0.000 0.000 0.203 293 K C 1.954 178.528 176.600 -0.045 0.000 1.050 293 K CA 1.516 57.785 56.287 -0.031 0.000 0.945 293 K CB -0.203 32.282 32.500 -0.025 0.000 0.732 293 K HN 0.469 nan 8.250 nan 0.000 0.451 294 M N 1.070 120.644 119.600 -0.042 0.000 2.156 294 M HA -0.079 4.401 4.480 0.000 0.000 0.264 294 M C 2.012 178.271 176.300 -0.068 0.000 1.067 294 M CA 1.423 56.690 55.300 -0.055 0.000 1.131 294 M CB -0.107 32.470 32.600 -0.038 0.000 1.368 294 M HN -0.081 nan 8.290 nan 0.000 0.416 295 R N -0.321 120.149 120.500 -0.050 0.000 2.105 295 R HA -0.212 4.128 4.340 0.000 0.000 0.239 295 R C 2.013 178.278 176.300 -0.060 0.000 1.135 295 R CA 1.999 58.071 56.100 -0.046 0.000 0.967 295 R CB -0.519 29.763 30.300 -0.031 0.000 0.861 295 R HN 0.549 nan 8.270 nan 0.000 0.442 296 N N 0.337 119.001 118.700 -0.059 0.000 2.142 296 N HA -0.188 4.552 4.740 0.000 0.000 0.186 296 N C 1.709 177.158 175.510 -0.102 0.000 1.023 296 N CA 1.142 54.156 53.050 -0.061 0.000 0.852 296 N CB -0.205 38.254 38.487 -0.047 0.000 0.998 296 N HN 0.219 nan 8.380 nan 0.000 0.424 297 L N 1.074 122.210 121.223 -0.145 0.000 2.083 297 L HA -0.031 4.309 4.340 0.000 0.000 0.209 297 L C 1.728 178.323 176.870 -0.458 0.000 1.083 297 L CA 1.710 56.384 54.840 -0.278 0.000 0.752 297 L CB -0.690 41.216 42.059 -0.256 0.000 0.899 297 L HN 0.257 nan 8.230 nan 0.000 0.433 298 E N -1.252 118.784 120.200 -0.273 0.000 2.072 298 E HA -0.178 4.172 4.350 0.000 0.000 0.191 298 E C 1.925 178.472 176.600 -0.089 0.000 0.985 298 E CA 1.668 57.958 56.400 -0.184 0.000 0.801 298 E CB -0.281 29.374 29.700 -0.075 0.000 0.750 298 E HN 0.506 nan 8.360 nan 0.000 0.452 299 T N 1.394 115.903 114.554 -0.074 0.000 2.788 299 T HA -0.173 4.177 4.350 0.000 0.000 0.268 299 T C 1.826 176.523 174.700 -0.006 0.000 1.044 299 T CA 1.204 63.288 62.100 -0.027 0.000 1.139 299 T CB -0.154 68.699 68.868 -0.026 0.000 0.867 299 T HN 0.196 nan 8.240 nan 0.000 0.454 300 Q N -0.003 119.779 119.800 -0.031 0.000 2.119 300 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 300 Q C 2.092 178.168 176.000 0.126 0.000 0.972 300 Q CA 1.289 57.106 55.803 0.024 0.000 0.847 300 Q CB -0.237 28.505 28.738 0.006 0.000 0.903 300 Q HN 0.733 nan 8.270 nan 0.000 0.433 301 H N -0.070 119.000 119.070 -0.001 0.000 2.357 301 H HA -0.075 4.481 4.556 0.000 0.000 0.301 301 H C 2.053 177.381 175.328 -0.001 0.000 1.082 301 H CA 0.790 56.838 56.048 -0.001 0.000 1.342 301 H CB 0.260 30.022 29.762 -0.001 0.000 1.389 301 H HN -0.037 nan 8.280 nan 0.000 0.511 302 K N 1.100 121.578 120.400 0.129 0.000 2.097 302 K HA -0.105 4.215 4.320 0.000 0.000 0.206 302 K C 2.027 178.656 176.600 0.047 0.000 1.049 302 K CA 0.885 57.212 56.287 0.067 0.000 0.933 302 K CB -0.453 32.072 32.500 0.041 0.000 0.717 302 K HN 0.043 nan 8.250 nan 0.000 0.442 303 V N 1.011 120.954 119.914 0.047 0.000 2.295 303 V HA -0.247 3.873 4.120 0.000 0.000 0.246 303 V C 2.278 178.390 176.094 0.030 0.000 1.049 303 V CA 1.810 64.129 62.300 0.032 0.000 1.024 303 V CB -0.438 31.403 31.823 0.030 0.000 0.648 303 V HN 0.276 nan 8.190 nan 0.000 0.447 304 L N -0.136 121.111 121.223 0.040 0.000 2.012 304 L HA -0.229 4.111 4.340 0.000 0.000 0.210 304 L C 2.641 179.517 176.870 0.011 0.000 1.073 304 L CA 2.197 57.050 54.840 0.022 0.000 0.748 304 L CB -0.634 41.435 42.059 0.016 0.000 0.891 304 L HN 0.455 nan 8.230 nan 0.000 0.431 305 E N 0.731 120.941 120.200 0.016 0.000 2.051 305 E HA -0.232 4.118 4.350 0.000 0.000 0.192 305 E C 2.367 178.972 176.600 0.009 0.000 0.991 305 E CA 1.204 57.609 56.400 0.008 0.000 0.799 305 E CB -0.072 29.637 29.700 0.015 0.000 0.748 305 E HN 0.450 nan 8.360 nan 0.000 0.449 306 L N 0.493 121.724 121.223 0.014 0.000 2.131 306 L HA -0.139 4.201 4.340 0.000 0.000 0.210 306 L C 2.592 179.467 176.870 0.008 0.000 1.092 306 L CA 1.346 56.193 54.840 0.010 0.000 0.759 306 L CB -0.319 41.747 42.059 0.012 0.000 0.903 306 L HN 0.222 nan 8.230 nan 0.000 0.435 307 T N -0.325 114.234 114.554 0.009 0.000 2.812 307 T HA -0.098 4.252 4.350 0.000 0.000 0.264 307 T C 2.015 176.717 174.700 0.004 0.000 1.042 307 T CA 1.183 63.286 62.100 0.006 0.000 1.140 307 T CB -0.113 68.760 68.868 0.007 0.000 0.870 307 T HN 0.434 nan 8.240 nan 0.000 0.445 308 A N 1.377 124.198 122.820 0.002 0.000 1.933 308 A HA -0.105 4.215 4.320 0.000 0.000 0.218 308 A C 2.178 179.762 177.584 0.000 0.000 1.175 308 A CA 1.927 53.964 52.037 -0.001 0.000 0.628 308 A CB -0.517 18.481 19.000 -0.004 0.000 0.814 308 A HN 0.469 nan 8.150 nan 0.000 0.444 309 E N 0.629 120.830 120.200 0.002 0.000 2.106 309 E HA -0.172 4.178 4.350 0.000 0.000 0.192 309 E C 1.933 178.534 176.600 0.002 0.000 0.984 309 E CA 1.407 57.808 56.400 0.002 0.000 0.806 309 E CB -0.393 29.309 29.700 0.003 0.000 0.750 309 E HN 0.659 nan 8.360 nan 0.000 0.458 310 N N 0.321 119.023 118.700 0.003 0.000 2.120 310 N HA -0.207 4.533 4.740 0.000 0.000 0.188 310 N C 1.488 176.999 175.510 0.002 0.000 1.024 310 N CA 1.467 54.519 53.050 0.003 0.000 0.852 310 N CB -0.010 38.479 38.487 0.004 0.000 1.003 310 N HN 0.301 nan 8.380 nan 0.000 0.424 311 E N 0.350 120.551 120.200 0.002 0.000 2.106 311 E HA -0.160 4.190 4.350 0.000 0.000 0.192 311 E C 2.193 178.794 176.600 0.001 0.000 0.984 311 E CA 0.597 56.998 56.400 0.001 0.000 0.806 311 E CB -0.057 29.644 29.700 0.001 0.000 0.750 311 E HN 0.328 nan 8.360 nan 0.000 0.458 312 R N 0.894 121.394 120.500 0.001 0.000 2.066 312 R HA -0.116 4.224 4.340 0.000 0.000 0.232 312 R C 2.276 178.577 176.300 0.001 0.000 1.131 312 R CA 0.979 57.080 56.100 0.001 0.000 0.955 312 R CB -0.144 30.156 30.300 0.000 0.000 0.851 312 R HN 0.154 nan 8.270 nan 0.000 0.432 313 L N 0.565 121.789 121.223 0.002 0.000 2.056 313 L HA -0.179 4.161 4.340 0.000 0.000 0.207 313 L C 2.706 179.577 176.870 0.002 0.000 1.078 313 L CA 1.398 56.239 54.840 0.002 0.000 0.749 313 L CB -0.422 41.638 42.059 0.002 0.000 0.901 313 L HN 0.325 nan 8.230 nan 0.000 0.433 314 Q N 0.031 119.833 119.800 0.002 0.000 2.096 314 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 314 Q C 2.247 178.249 176.000 0.002 0.000 0.982 314 Q CA 1.585 57.389 55.803 0.002 0.000 0.850 314 Q CB -0.067 28.672 28.738 0.002 0.000 0.901 314 Q HN 0.459 nan 8.270 nan 0.000 0.422 315 K N 0.448 120.849 120.400 0.002 0.000 2.057 315 K HA -0.177 4.143 4.320 0.000 0.000 0.207 315 K C 2.075 178.677 176.600 0.003 0.000 1.049 315 K CA 1.096 57.384 56.287 0.002 0.000 0.931 315 K CB -0.035 32.466 32.500 0.002 0.000 0.714 315 K HN -0.104 nan 8.250 nan 0.000 0.440 316 K N 1.126 121.528 120.400 0.003 0.000 2.057 316 K HA -0.087 4.233 4.320 0.000 0.000 0.206 316 K C 1.810 178.412 176.600 0.004 0.000 1.050 316 K CA 1.069 57.358 56.287 0.003 0.000 0.935 316 K CB -0.346 32.156 32.500 0.003 0.000 0.715 316 K HN -0.104 nan 8.250 nan 0.000 0.439 317 V N 0.922 120.838 119.914 0.003 0.000 2.343 317 V HA -0.212 3.908 4.120 0.000 0.000 0.247 317 V C 2.321 178.417 176.094 0.004 0.000 1.051 317 V CA 2.183 64.485 62.300 0.004 0.000 1.036 317 V CB -0.512 31.313 31.823 0.003 0.000 0.654 317 V HN 0.448 nan 8.190 nan 0.000 0.451 318 E N 0.073 120.275 120.200 0.004 0.000 2.051 318 E HA -0.241 4.109 4.350 0.000 0.000 0.192 318 E C 2.281 178.884 176.600 0.006 0.000 0.991 318 E CA 1.599 58.002 56.400 0.005 0.000 0.799 318 E CB -0.449 29.254 29.700 0.004 0.000 0.748 318 E HN 0.532 nan 8.360 nan 0.000 0.449 319 Q N 0.335 120.138 119.800 0.005 0.000 2.030 319 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 319 Q C 2.359 178.364 176.000 0.008 0.000 0.986 319 Q CA 1.777 57.584 55.803 0.006 0.000 0.843 319 Q CB -0.421 28.320 28.738 0.005 0.000 0.904 319 Q HN 0.445 nan 8.270 nan 0.000 0.420 320 L N 0.381 121.608 121.223 0.008 0.000 2.083 320 L HA -0.170 4.170 4.340 0.000 0.000 0.209 320 L C 2.624 179.500 176.870 0.011 0.000 1.083 320 L CA 1.197 56.043 54.840 0.009 0.000 0.752 320 L CB -0.400 41.664 42.059 0.008 0.000 0.899 320 L HN 0.134 nan 8.230 nan 0.000 0.433 321 S N -0.375 115.331 115.700 0.009 0.000 2.368 321 S HA -0.154 4.316 4.470 0.000 0.000 0.225 321 S C 2.035 176.643 174.600 0.012 0.000 1.030 321 S CA 1.164 59.370 58.200 0.009 0.000 0.999 321 S CB -0.191 63.013 63.200 0.007 0.000 0.844 321 S HN 0.380 nan 8.310 nan 0.000 0.459 322 R N 0.903 121.410 120.500 0.011 0.000 2.092 322 R HA -0.046 4.294 4.340 0.000 0.000 0.231 322 R C 2.458 178.768 176.300 0.017 0.000 1.119 322 R CA 1.237 57.345 56.100 0.013 0.000 0.970 322 R CB -0.253 30.053 30.300 0.010 0.000 0.864 322 R HN 0.516 nan 8.270 nan 0.000 0.440 323 E N 0.882 121.092 120.200 0.017 0.000 2.051 323 E HA -0.219 4.131 4.350 0.000 0.000 0.192 323 E C 1.915 178.534 176.600 0.031 0.000 0.991 323 E CA 1.018 57.431 56.400 0.022 0.000 0.799 323 E CB 0.025 29.736 29.700 0.020 0.000 0.748 323 E HN 0.110 nan 8.360 nan 0.000 0.449 324 L N 0.431 121.671 121.223 0.028 0.000 2.056 324 L HA -0.118 4.222 4.340 0.000 0.000 0.207 324 L C 2.422 179.317 176.870 0.040 0.000 1.078 324 L CA 2.047 56.907 54.840 0.034 0.000 0.749 324 L CB -0.760 41.312 42.059 0.021 0.000 0.901 324 L HN 0.058 nan 8.230 nan 0.000 0.433 325 S N -1.634 114.085 115.700 0.031 0.000 2.368 325 S HA -0.205 4.265 4.470 0.000 0.000 0.225 325 S C 1.919 176.542 174.600 0.040 0.000 1.030 325 S CA 1.904 60.123 58.200 0.031 0.000 0.999 325 S CB -0.420 62.793 63.200 0.021 0.000 0.844 325 S HN 0.661 nan 8.310 nan 0.000 0.459 326 T N 2.370 116.945 114.554 0.036 0.000 2.777 326 T HA -0.031 4.319 4.350 0.000 0.000 0.266 326 T C 1.664 176.395 174.700 0.052 0.000 1.040 326 T CA 1.352 63.472 62.100 0.033 0.000 1.141 326 T CB -0.433 68.448 68.868 0.022 0.000 0.868 326 T HN 0.288 nan 8.240 nan 0.000 0.444 327 L N 1.219 122.487 121.223 0.076 0.000 2.046 327 L HA 0.039 4.379 4.340 0.000 0.000 0.208 327 L C 2.432 179.443 176.870 0.234 0.000 1.077 327 L CA 1.692 56.614 54.840 0.138 0.000 0.747 327 L CB -0.476 41.680 42.059 0.162 0.000 0.896 327 L HN 0.062 nan 8.230 nan 0.000 0.432 328 R N -0.655 119.947 120.500 0.169 0.000 2.096 328 R HA -0.196 4.144 4.340 0.000 0.000 0.235 328 R C 2.132 178.526 176.300 0.156 0.000 1.127 328 R CA 1.503 57.704 56.100 0.167 0.000 0.968 328 R CB -0.543 29.802 30.300 0.075 0.000 0.861 328 R HN 0.495 nan 8.270 nan 0.000 0.440 329 N N 0.765 119.523 118.700 0.097 0.000 2.120 329 N HA -0.125 4.615 4.740 0.000 0.000 0.188 329 N C 1.610 177.154 175.510 0.057 0.000 1.024 329 N CA 1.108 54.197 53.050 0.064 0.000 0.852 329 N CB -0.071 38.438 38.487 0.037 0.000 1.003 329 N HN 0.111 nan 8.380 nan 0.000 0.424 330 L N -0.906 120.340 121.223 0.038 0.000 1.989 330 L HA -0.177 4.163 4.340 0.000 0.000 0.211 330 L C 1.940 178.766 176.870 -0.073 0.000 1.071 330 L CA 1.308 56.115 54.840 -0.055 0.000 0.749 330 L CB -0.679 41.295 42.059 -0.142 0.000 0.890 330 L HN 0.185 nan 8.230 nan 0.000 0.431 331 F N 0.285 120.235 119.950 -0.000 0.000 2.134 331 F HA -0.238 4.289 4.527 0.000 0.000 0.299 331 F C 2.691 178.491 175.800 -0.000 0.000 1.097 331 F CA 1.591 59.591 58.000 -0.000 0.000 1.264 331 F CB -0.279 38.721 39.000 -0.000 0.000 1.001 331 F HN -0.010 nan 8.300 nan 0.000 0.479 332 K N -0.029 120.483 120.400 0.187 0.000 2.283 332 K HA -0.161 4.159 4.320 0.000 0.000 0.202 332 K C 1.468 178.104 176.600 0.059 0.000 1.048 332 K CA 0.930 57.279 56.287 0.104 0.000 0.948 332 K CB 0.036 32.582 32.500 0.077 0.000 0.742 332 K HN 0.169 nan 8.250 nan 0.000 0.458 333 Q N 0.697 120.520 119.800 0.038 0.000 2.365 333 Q HA 0.114 4.454 4.340 0.000 0.000 0.203 333 Q C 0.583 176.585 176.000 0.003 0.000 0.929 333 Q CA 0.162 55.973 55.803 0.012 0.000 0.948 333 Q CB 0.041 28.777 28.738 -0.004 0.000 1.043 333 Q HN 0.351 nan 8.270 nan 0.000 0.505 334 L N 0.631 121.862 121.223 0.013 0.000 2.444 334 L HA 0.416 4.756 4.340 0.000 0.000 0.251 334 L C -1.241 175.636 176.870 0.011 0.000 1.247 334 L CA -0.224 54.620 54.840 0.006 0.000 0.825 334 L CB -0.495 41.582 42.059 0.029 0.000 1.129 334 L HN 0.077 nan 8.230 nan 0.000 0.527 335 P HA 0.000 nan 4.420 nan 0.000 0.000 335 P CA 0.000 nan 63.100 nan 0.000 0.000 335 P CB 0.000 nan 31.700 nan 0.000 0.000