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 1hjb_1_A DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAVRK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFKQ 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 0.000 176.055 176.300 -0.409 0.000 2.045 268 D CA 0.000 53.895 54.000 -0.176 0.000 0.868 268 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 269 K N 1.923 121.964 120.400 -0.598 0.000 2.633 269 K HA -0.064 4.256 4.320 0.000 0.000 0.193 269 K C -0.139 175.733 176.600 -1.213 0.000 1.033 269 K CA 0.758 56.322 56.287 -1.205 0.000 0.980 269 K CB 0.013 31.985 32.500 -0.881 0.000 0.800 269 K HN 0.420 nan 8.250 nan 0.000 0.493 270 H N -0.599 118.263 119.070 -0.348 0.000 2.901 270 H HA 0.176 4.732 4.556 0.000 0.000 0.227 270 H C -1.062 174.237 175.328 -0.048 0.000 1.390 270 H CA -0.353 55.620 56.048 -0.125 0.000 1.120 270 H CB 0.764 30.480 29.762 -0.076 0.000 2.131 270 H HN -0.045 nan 8.280 nan 0.000 0.549 271 S N 1.167 116.893 115.700 0.043 0.000 2.594 271 S HA 0.076 4.546 4.470 0.000 0.000 0.322 271 S C 0.885 175.556 174.600 0.119 0.000 1.085 271 S CA -0.695 57.547 58.200 0.070 0.000 1.116 271 S CB 1.938 65.158 63.200 0.033 0.000 0.979 271 S HN 0.274 nan 8.310 nan 0.000 0.465 272 D N 2.463 122.922 120.400 0.099 0.000 6.235 272 D HA -0.295 4.345 4.640 0.000 0.000 0.293 272 D C 1.786 178.142 176.300 0.094 0.000 1.817 272 D CA 2.353 56.406 54.000 0.087 0.000 0.850 272 D CB 0.004 40.837 40.800 0.056 0.000 0.721 272 D HN 0.677 nan 8.370 nan 0.000 0.899 273 E N -0.341 119.911 120.200 0.087 0.000 2.033 273 E HA -0.215 4.135 4.350 0.000 0.000 0.199 273 E C 2.176 178.839 176.600 0.105 0.000 1.011 273 E CA 1.707 58.154 56.400 0.078 0.000 0.815 273 E CB -0.881 28.861 29.700 0.070 0.000 0.755 273 E HN 0.586 nan 8.360 nan 0.000 0.451 274 Y N 1.209 121.508 120.300 -0.001 0.000 2.081 274 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 274 Y C 1.966 177.862 175.900 -0.006 0.000 1.163 274 Y CA 2.609 60.702 58.100 -0.011 0.000 1.135 274 Y CB -0.350 38.095 38.460 -0.026 0.000 0.970 274 Y HN -0.006 nan 8.280 nan 0.000 0.498 275 K N 0.446 121.014 120.400 0.281 0.000 2.089 275 K HA -0.218 4.102 4.320 0.000 0.000 0.210 275 K C 2.002 178.595 176.600 -0.012 0.000 1.048 275 K CA 2.692 59.064 56.287 0.142 0.000 0.926 275 K CB -0.608 32.003 32.500 0.186 0.000 0.714 275 K HN 0.624 nan 8.250 nan 0.000 0.448 276 I N -0.876 119.693 120.570 -0.001 0.000 2.163 276 I HA -0.211 3.959 4.170 0.000 0.000 0.240 276 I C 2.633 178.708 176.117 -0.070 0.000 1.081 276 I CA 1.139 62.425 61.300 -0.023 0.000 1.353 276 I CB -0.574 37.424 38.000 -0.005 0.000 1.054 276 I HN 0.041 nan 8.210 nan 0.000 0.407 277 R N 1.332 121.775 120.500 -0.094 0.000 2.103 277 R HA -0.262 4.078 4.340 0.000 0.000 0.242 277 R C 2.557 178.744 176.300 -0.189 0.000 1.142 277 R CA 2.081 58.105 56.100 -0.126 0.000 0.960 277 R CB -0.271 29.952 30.300 -0.128 0.000 0.858 277 R HN 0.274 nan 8.270 nan 0.000 0.439 278 R N 1.087 121.396 120.500 -0.318 0.000 2.096 278 R HA -0.206 4.134 4.340 0.000 0.000 0.229 278 R C 2.132 178.334 176.300 -0.163 0.000 1.134 278 R CA 2.336 58.235 56.100 -0.335 0.000 0.917 278 R CB -0.787 29.228 30.300 -0.475 0.000 0.832 278 R HN 0.261 nan 8.270 nan 0.000 0.430 279 E N 0.312 120.445 120.200 -0.112 0.000 2.147 279 E HA -0.249 4.101 4.350 0.000 0.000 0.199 279 E C 2.027 178.595 176.600 -0.053 0.000 1.005 279 E CA 1.931 58.296 56.400 -0.059 0.000 0.810 279 E CB -0.290 29.391 29.700 -0.032 0.000 0.736 279 E HN 0.396 nan 8.360 nan 0.000 0.460 280 R N 0.283 120.747 120.500 -0.062 0.000 2.070 280 R HA -0.169 4.171 4.340 0.000 0.000 0.233 280 R C 2.412 178.683 176.300 -0.048 0.000 1.137 280 R CA 1.747 57.819 56.100 -0.048 0.000 0.945 280 R CB -0.588 29.683 30.300 -0.047 0.000 0.845 280 R HN 0.333 nan 8.270 nan 0.000 0.430 281 N N 0.660 119.320 118.700 -0.065 0.000 2.061 281 N HA -0.221 4.519 4.740 0.000 0.000 0.193 281 N C 1.040 176.523 175.510 -0.044 0.000 1.030 281 N CA 1.964 54.980 53.050 -0.057 0.000 0.856 281 N CB -0.368 38.075 38.487 -0.073 0.000 1.023 281 N HN 0.299 nan 8.380 nan 0.000 0.424 282 N N 1.686 120.358 118.700 -0.048 0.000 2.061 282 N HA -0.182 4.558 4.740 0.000 0.000 0.193 282 N C 2.045 177.541 175.510 -0.023 0.000 1.030 282 N CA 0.884 53.914 53.050 -0.032 0.000 0.856 282 N CB -0.774 37.695 38.487 -0.029 0.000 1.023 282 N HN 0.397 nan 8.380 nan 0.000 0.424 283 I N 0.897 121.452 120.570 -0.024 0.000 2.236 283 I HA -0.324 3.846 4.170 0.000 0.000 0.249 283 I C 2.036 178.143 176.117 -0.016 0.000 1.102 283 I CA 1.330 62.619 61.300 -0.018 0.000 1.365 283 I CB -0.047 37.942 38.000 -0.018 0.000 1.051 283 I HN 0.140 nan 8.210 nan 0.000 0.420 284 A N -0.838 121.970 122.820 -0.020 0.000 1.930 284 A HA -0.119 4.201 4.320 0.000 0.000 0.215 284 A C 2.340 179.915 177.584 -0.015 0.000 1.176 284 A CA 1.270 53.297 52.037 -0.017 0.000 0.632 284 A CB -0.766 18.222 19.000 -0.020 0.000 0.819 284 A HN 0.314 nan 8.150 nan 0.000 0.445 285 V N 0.293 120.197 119.914 -0.017 0.000 2.667 285 V HA -0.196 3.924 4.120 0.000 0.000 0.252 285 V C 2.487 178.575 176.094 -0.009 0.000 1.065 285 V CA 1.940 64.233 62.300 -0.013 0.000 1.083 285 V CB -0.688 31.127 31.823 -0.014 0.000 0.692 285 V HN 0.605 nan 8.190 nan 0.000 0.468 286 R N 0.271 120.766 120.500 -0.009 0.000 2.075 286 R HA -0.192 4.148 4.340 0.000 0.000 0.230 286 R C 2.431 178.728 176.300 -0.005 0.000 1.140 286 R CA 1.970 58.066 56.100 -0.006 0.000 0.928 286 R CB -0.687 29.610 30.300 -0.006 0.000 0.834 286 R HN 0.446 nan 8.270 nan 0.000 0.429 287 K N 0.740 121.136 120.400 -0.006 0.000 2.077 287 K HA -0.235 4.085 4.320 0.000 0.000 0.213 287 K C 2.289 178.886 176.600 -0.004 0.000 1.051 287 K CA 2.172 58.456 56.287 -0.005 0.000 0.929 287 K CB -0.252 32.245 32.500 -0.006 0.000 0.715 287 K HN 0.097 nan 8.250 nan 0.000 0.451 288 S N -0.122 115.575 115.700 -0.006 0.000 2.387 288 S HA -0.051 4.419 4.470 0.000 0.000 0.226 288 S C 1.954 176.552 174.600 -0.003 0.000 1.026 288 S CA 0.872 59.069 58.200 -0.005 0.000 0.972 288 S CB -0.121 63.075 63.200 -0.006 0.000 0.814 288 S HN 0.373 nan 8.310 nan 0.000 0.477 289 R N 0.555 121.053 120.500 -0.003 0.000 2.096 289 R HA -0.076 4.264 4.340 0.000 0.000 0.235 289 R C 2.088 178.388 176.300 -0.000 0.000 1.127 289 R CA 1.646 57.745 56.100 -0.002 0.000 0.968 289 R CB -0.453 29.846 30.300 -0.002 0.000 0.861 289 R HN 0.515 nan 8.270 nan 0.000 0.440 290 D N 0.583 120.983 120.400 -0.000 0.000 2.103 290 D HA -0.229 4.411 4.640 0.000 0.000 0.190 290 D C 1.782 178.084 176.300 0.002 0.000 0.997 290 D CA 1.607 55.607 54.000 0.001 0.000 0.833 290 D CB 0.051 40.851 40.800 0.000 0.000 0.961 290 D HN 0.019 nan 8.370 nan 0.000 0.447 291 K N -0.177 120.224 120.400 0.001 0.000 2.044 291 K HA -0.242 4.078 4.320 0.000 0.000 0.210 291 K C 2.087 178.688 176.600 0.002 0.000 1.049 291 K CA 1.461 57.749 56.287 0.002 0.000 0.927 291 K CB -0.379 32.121 32.500 -0.000 0.000 0.713 291 K HN 0.189 nan 8.250 nan 0.000 0.443 292 A N 1.827 124.648 122.820 0.001 0.000 1.869 292 A HA -0.242 4.078 4.320 0.000 0.000 0.218 292 A C 2.100 179.687 177.584 0.004 0.000 1.203 292 A CA 1.941 53.979 52.037 0.002 0.000 0.638 292 A CB -0.620 18.381 19.000 0.001 0.000 0.831 292 A HN 0.219 nan 8.150 nan 0.000 0.450 293 K N -1.267 119.136 120.400 0.005 0.000 2.009 293 K HA -0.144 4.176 4.320 0.000 0.000 0.210 293 K C 2.032 178.638 176.600 0.010 0.000 1.049 293 K CA 2.005 58.296 56.287 0.007 0.000 0.929 293 K CB -0.584 31.920 32.500 0.006 0.000 0.714 293 K HN 0.465 nan 8.250 nan 0.000 0.440 294 M N 0.696 120.302 119.600 0.010 0.000 2.110 294 M HA -0.207 4.273 4.480 0.000 0.000 0.257 294 M C 2.055 178.365 176.300 0.017 0.000 1.071 294 M CA 1.744 57.053 55.300 0.014 0.000 1.096 294 M CB -0.217 32.390 32.600 0.012 0.000 1.300 294 M HN 0.058 nan 8.290 nan 0.000 0.411 295 R N -0.404 120.102 120.500 0.011 0.000 2.117 295 R HA -0.166 4.174 4.340 0.000 0.000 0.243 295 R C 1.893 178.199 176.300 0.010 0.000 1.143 295 R CA 1.564 57.669 56.100 0.008 0.000 0.968 295 R CB -0.732 29.569 30.300 0.003 0.000 0.863 295 R HN 0.529 nan 8.270 nan 0.000 0.444 296 N N 0.802 119.509 118.700 0.011 0.000 2.120 296 N HA -0.157 4.583 4.740 0.000 0.000 0.188 296 N C 1.937 177.460 175.510 0.021 0.000 1.024 296 N CA 1.188 54.245 53.050 0.012 0.000 0.852 296 N CB -0.217 38.276 38.487 0.010 0.000 1.003 296 N HN 0.232 nan 8.380 nan 0.000 0.424 297 L N 0.971 122.210 121.223 0.028 0.000 2.005 297 L HA -0.155 4.185 4.340 0.000 0.000 0.207 297 L C 2.543 179.457 176.870 0.074 0.000 1.072 297 L CA 1.130 55.997 54.840 0.045 0.000 0.744 297 L CB -0.552 41.531 42.059 0.040 0.000 0.895 297 L HN 0.099 nan 8.230 nan 0.000 0.433 298 E N 0.407 120.646 120.200 0.065 0.000 2.086 298 E HA -0.236 4.114 4.350 0.000 0.000 0.205 298 E C 1.881 178.491 176.600 0.016 0.000 1.027 298 E CA 2.503 58.941 56.400 0.062 0.000 0.830 298 E CB -0.456 29.255 29.700 0.019 0.000 0.751 298 E HN 0.317 nan 8.360 nan 0.000 0.456 299 T N 0.816 115.374 114.554 0.007 0.000 2.529 299 T HA -0.261 4.089 4.350 0.000 0.000 0.261 299 T C 1.817 176.524 174.700 0.013 0.000 1.110 299 T CA 2.062 64.157 62.100 -0.007 0.000 1.192 299 T CB -0.550 68.317 68.868 -0.001 0.000 0.864 299 T HN 0.351 nan 8.240 nan 0.000 0.407 300 Q N -0.139 119.682 119.800 0.036 0.000 2.142 300 Q HA -0.290 4.050 4.340 0.000 0.000 0.213 300 Q C 2.120 178.178 176.000 0.097 0.000 1.004 300 Q CA 2.279 58.112 55.803 0.051 0.000 0.883 300 Q CB -0.514 28.252 28.738 0.046 0.000 0.939 300 Q HN 0.764 nan 8.270 nan 0.000 0.413 301 H N 0.655 119.724 119.070 -0.001 0.000 2.251 301 H HA -0.216 4.340 4.556 0.000 0.000 0.294 301 H C 2.260 177.587 175.328 -0.001 0.000 1.078 301 H CA 1.810 57.858 56.048 -0.001 0.000 1.246 301 H CB 0.059 29.820 29.762 -0.001 0.000 1.358 301 H HN 0.043 nan 8.280 nan 0.000 0.488 302 K N 0.347 120.639 120.400 -0.180 0.000 2.077 302 K HA -0.191 4.129 4.320 0.000 0.000 0.213 302 K C 2.194 178.759 176.600 -0.059 0.000 1.051 302 K CA 2.017 58.164 56.287 -0.233 0.000 0.929 302 K CB -0.503 31.891 32.500 -0.177 0.000 0.715 302 K HN 0.234 nan 8.250 nan 0.000 0.451 303 V N 1.154 121.063 119.914 -0.009 0.000 2.217 303 V HA -0.353 3.767 4.120 0.000 0.000 0.248 303 V C 2.294 178.404 176.094 0.027 0.000 1.050 303 V CA 2.423 64.728 62.300 0.009 0.000 1.007 303 V CB -0.673 31.161 31.823 0.019 0.000 0.639 303 V HN 0.359 nan 8.190 nan 0.000 0.452 304 L N -0.105 121.150 121.223 0.054 0.000 2.021 304 L HA -0.290 4.050 4.340 0.000 0.000 0.215 304 L C 2.651 179.559 176.870 0.063 0.000 1.074 304 L CA 2.379 57.253 54.840 0.057 0.000 0.760 304 L CB -0.943 41.158 42.059 0.069 0.000 0.889 304 L HN 0.519 nan 8.230 nan 0.000 0.433 305 E N 0.593 120.853 120.200 0.100 0.000 2.160 305 E HA -0.224 4.126 4.350 0.000 0.000 0.195 305 E C 2.258 178.877 176.600 0.032 0.000 0.991 305 E CA 1.074 57.525 56.400 0.086 0.000 0.810 305 E CB 0.077 29.836 29.700 0.098 0.000 0.742 305 E HN 0.516 nan 8.360 nan 0.000 0.466 306 L N 0.204 121.435 121.223 0.013 0.000 1.993 306 L HA -0.133 4.207 4.340 0.000 0.000 0.206 306 L C 2.669 179.544 176.870 0.008 0.000 1.074 306 L CA 1.766 56.607 54.840 0.002 0.000 0.746 306 L CB -1.100 40.955 42.059 -0.007 0.000 0.896 306 L HN 0.221 nan 8.230 nan 0.000 0.435 307 T N 0.419 114.980 114.554 0.011 0.000 2.718 307 T HA -0.322 4.028 4.350 0.000 0.000 0.266 307 T C 1.857 176.563 174.700 0.011 0.000 1.033 307 T CA 1.570 63.676 62.100 0.010 0.000 1.151 307 T CB -0.561 68.315 68.868 0.013 0.000 0.853 307 T HN 0.475 nan 8.240 nan 0.000 0.466 308 A N 1.668 124.498 122.820 0.017 0.000 1.835 308 A HA -0.132 4.188 4.320 0.000 0.000 0.215 308 A C 2.310 179.901 177.584 0.011 0.000 1.199 308 A CA 1.978 54.024 52.037 0.016 0.000 0.615 308 A CB -0.890 18.123 19.000 0.023 0.000 0.838 308 A HN 0.446 nan 8.150 nan 0.000 0.444 309 E N 0.345 120.552 120.200 0.011 0.000 2.130 309 E HA -0.231 4.119 4.350 0.000 0.000 0.196 309 E C 1.798 178.400 176.600 0.003 0.000 0.998 309 E CA 1.840 58.244 56.400 0.007 0.000 0.806 309 E CB -0.494 29.209 29.700 0.005 0.000 0.738 309 E HN 0.630 nan 8.360 nan 0.000 0.459 310 N N 0.195 118.897 118.700 0.003 0.000 2.084 310 N HA -0.185 4.555 4.740 0.000 0.000 0.190 310 N C 1.746 177.257 175.510 0.001 0.000 1.030 310 N CA 1.665 54.716 53.050 0.001 0.000 0.849 310 N CB -0.159 38.328 38.487 0.001 0.000 1.012 310 N HN 0.282 nan 8.380 nan 0.000 0.423 311 E N 0.263 120.465 120.200 0.003 0.000 2.077 311 E HA -0.222 4.128 4.350 0.000 0.000 0.193 311 E C 2.109 178.710 176.600 0.002 0.000 0.989 311 E CA 0.678 57.079 56.400 0.003 0.000 0.800 311 E CB -0.070 29.633 29.700 0.004 0.000 0.746 311 E HN 0.305 nan 8.360 nan 0.000 0.452 312 R N 0.446 120.947 120.500 0.003 0.000 2.091 312 R HA -0.130 4.210 4.340 0.000 0.000 0.238 312 R C 2.537 178.837 176.300 0.001 0.000 1.136 312 R CA 1.063 57.165 56.100 0.002 0.000 0.959 312 R CB -0.217 30.085 30.300 0.003 0.000 0.856 312 R HN 0.262 nan 8.270 nan 0.000 0.437 313 L N 0.475 121.698 121.223 0.000 0.000 2.093 313 L HA -0.185 4.155 4.340 0.000 0.000 0.208 313 L C 2.584 179.453 176.870 -0.002 0.000 1.085 313 L CA 1.237 56.076 54.840 -0.001 0.000 0.755 313 L CB -0.407 41.651 42.059 -0.002 0.000 0.904 313 L HN 0.292 nan 8.230 nan 0.000 0.435 314 Q N 0.600 120.399 119.800 -0.002 0.000 2.124 314 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 314 Q C 2.047 178.046 176.000 -0.002 0.000 0.977 314 Q CA 1.714 57.516 55.803 -0.002 0.000 0.850 314 Q CB 0.045 28.782 28.738 -0.001 0.000 0.901 314 Q HN 0.304 nan 8.270 nan 0.000 0.429 315 K N -0.207 120.192 120.400 -0.002 0.000 1.973 315 K HA -0.185 4.135 4.320 0.000 0.000 0.212 315 K C 2.037 178.635 176.600 -0.003 0.000 1.047 315 K CA 1.486 57.772 56.287 -0.002 0.000 0.937 315 K CB -0.234 32.265 32.500 -0.001 0.000 0.721 315 K HN -0.034 nan 8.250 nan 0.000 0.440 316 K N 1.171 121.569 120.400 -0.003 0.000 2.189 316 K HA -0.194 4.126 4.320 0.000 0.000 0.207 316 K C 1.711 178.308 176.600 -0.005 0.000 1.046 316 K CA 1.420 57.705 56.287 -0.004 0.000 0.928 316 K CB -0.424 32.074 32.500 -0.003 0.000 0.720 316 K HN -0.012 nan 8.250 nan 0.000 0.458 317 V N 0.752 120.663 119.914 -0.005 0.000 2.255 317 V HA -0.180 3.940 4.120 0.000 0.000 0.243 317 V C 2.257 178.347 176.094 -0.007 0.000 1.038 317 V CA 1.844 64.140 62.300 -0.007 0.000 1.008 317 V CB -0.460 31.359 31.823 -0.006 0.000 0.645 317 V HN 0.359 nan 8.190 nan 0.000 0.449 318 E N -0.064 120.133 120.200 -0.005 0.000 2.086 318 E HA -0.343 4.007 4.350 0.000 0.000 0.205 318 E C 2.175 178.772 176.600 -0.006 0.000 1.027 318 E CA 2.167 58.564 56.400 -0.005 0.000 0.830 318 E CB -0.368 29.330 29.700 -0.004 0.000 0.751 318 E HN 0.605 nan 8.360 nan 0.000 0.456 319 Q N 0.579 120.376 119.800 -0.005 0.000 2.045 319 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 319 Q C 2.327 178.322 176.000 -0.007 0.000 0.991 319 Q CA 1.543 57.343 55.803 -0.005 0.000 0.851 319 Q CB -0.399 28.337 28.738 -0.004 0.000 0.911 319 Q HN 0.305 nan 8.270 nan 0.000 0.418 320 L N -0.440 120.777 121.223 -0.009 0.000 2.156 320 L HA -0.096 4.244 4.340 0.000 0.000 0.208 320 L C 2.362 179.223 176.870 -0.016 0.000 1.095 320 L CA 0.946 55.778 54.840 -0.013 0.000 0.770 320 L CB -0.376 41.675 42.059 -0.014 0.000 0.914 320 L HN 0.168 nan 8.230 nan 0.000 0.439 321 S N -0.161 115.531 115.700 -0.013 0.000 2.356 321 S HA -0.169 4.301 4.470 0.000 0.000 0.223 321 S C 2.086 176.678 174.600 -0.014 0.000 1.032 321 S CA 1.214 59.405 58.200 -0.014 0.000 1.005 321 S CB -0.180 63.014 63.200 -0.011 0.000 0.867 321 S HN 0.342 nan 8.310 nan 0.000 0.449 322 R N 0.986 121.480 120.500 -0.010 0.000 2.070 322 R HA -0.040 4.300 4.340 0.000 0.000 0.233 322 R C 2.398 178.692 176.300 -0.010 0.000 1.137 322 R CA 1.390 57.485 56.100 -0.008 0.000 0.945 322 R CB -0.263 30.034 30.300 -0.005 0.000 0.845 322 R HN 0.458 nan 8.270 nan 0.000 0.430 323 E N 0.305 120.498 120.200 -0.011 0.000 2.171 323 E HA -0.221 4.129 4.350 0.000 0.000 0.197 323 E C 1.875 178.462 176.600 -0.022 0.000 0.997 323 E CA 0.944 57.336 56.400 -0.013 0.000 0.810 323 E CB -0.007 29.686 29.700 -0.013 0.000 0.738 323 E HN 0.339 nan 8.360 nan 0.000 0.467 324 L N -0.200 121.006 121.223 -0.029 0.000 2.270 324 L HA -0.049 4.291 4.340 0.000 0.000 0.210 324 L C 2.444 179.288 176.870 -0.042 0.000 1.104 324 L CA 0.370 55.182 54.840 -0.045 0.000 0.804 324 L CB -0.000 42.030 42.059 -0.048 0.000 0.937 324 L HN 0.073 nan 8.230 nan 0.000 0.450 325 S N -1.283 114.402 115.700 -0.026 0.000 2.481 325 S HA -0.135 4.335 4.470 0.000 0.000 0.231 325 S C 1.821 176.415 174.600 -0.009 0.000 0.996 325 S CA 1.595 59.785 58.200 -0.017 0.000 0.942 325 S CB -0.025 63.169 63.200 -0.010 0.000 0.768 325 S HN 0.368 nan 8.310 nan 0.000 0.520 326 T N 1.659 116.208 114.554 -0.009 0.000 2.939 326 T HA 0.268 4.618 4.350 0.000 0.000 0.254 326 T C 1.357 176.063 174.700 0.010 0.000 1.041 326 T CA 0.504 62.606 62.100 0.004 0.000 1.142 326 T CB -0.085 68.786 68.868 0.005 0.000 0.874 326 T HN 0.301 nan 8.240 nan 0.000 0.452 327 L N 0.668 121.881 121.223 -0.016 0.000 2.599 327 L HA 0.192 4.532 4.340 0.000 0.000 0.230 327 L C 2.407 179.233 176.870 -0.074 0.000 1.141 327 L CA 0.484 55.307 54.840 -0.028 0.000 0.877 327 L CB -0.172 41.839 42.059 -0.080 0.000 1.009 327 L HN 0.141 nan 8.230 nan 0.000 0.447 328 R N -0.511 119.965 120.500 -0.041 0.000 2.102 328 R HA 0.019 4.359 4.340 0.000 0.000 0.208 328 R C 1.881 178.212 176.300 0.051 0.000 1.131 328 R CA 0.241 56.324 56.100 -0.029 0.000 1.054 328 R CB -0.093 30.184 30.300 -0.038 0.000 0.954 328 R HN 0.189 nan 8.270 nan 0.000 0.465 329 N N 1.094 119.816 118.700 0.038 0.000 2.453 329 N HA -0.114 4.626 4.740 0.000 0.000 0.183 329 N C 1.361 176.913 175.510 0.070 0.000 1.041 329 N CA 0.719 53.797 53.050 0.047 0.000 0.900 329 N CB 0.274 38.778 38.487 0.028 0.000 0.961 329 N HN 0.128 nan 8.380 nan 0.000 0.443 330 L N -0.508 120.773 121.223 0.097 0.000 2.168 330 L HA 0.048 4.388 4.340 0.000 0.000 0.203 330 L C 1.708 178.695 176.870 0.196 0.000 1.078 330 L CA 0.683 55.596 54.840 0.122 0.000 0.780 330 L CB -1.146 40.986 42.059 0.121 0.000 0.939 330 L HN 0.008 nan 8.230 nan 0.000 0.451 331 F N 1.232 121.182 119.950 0.000 0.000 2.216 331 F HA -0.214 4.313 4.527 0.000 0.000 0.300 331 F C 2.356 178.156 175.800 0.000 0.000 1.085 331 F CA 1.305 59.306 58.000 0.000 0.000 1.326 331 F CB -0.167 38.833 39.000 0.000 0.000 1.027 331 F HN 0.078 nan 8.300 nan 0.000 0.497 332 K N -0.119 120.387 120.400 0.177 0.000 1.973 332 K HA -0.106 4.214 4.320 0.000 0.000 0.210 332 K C 1.694 178.318 176.600 0.039 0.000 1.045 332 K CA 1.199 57.538 56.287 0.087 0.000 0.937 332 K CB -1.016 31.528 32.500 0.074 0.000 0.721 332 K HN 0.267 nan 8.250 nan 0.000 0.438 333 Q N 0.000 119.824 119.800 0.040 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 333 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481