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_D 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 0.000 176.101 176.300 -0.332 0.000 2.045 268 D CA 0.000 53.915 54.000 -0.141 0.000 0.868 268 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 269 K N 1.030 121.125 120.400 -0.509 0.000 2.440 269 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 269 K C 0.251 176.270 176.600 -0.968 0.000 1.025 269 K CA -0.229 55.405 56.287 -1.087 0.000 1.135 269 K CB 0.445 32.384 32.500 -0.935 0.000 0.856 269 K HN 0.380 nan 8.250 nan 0.000 0.502 270 H N -0.535 118.379 119.070 -0.260 0.000 2.916 270 H HA 0.097 4.653 4.556 -0.000 0.000 0.262 270 H C 0.129 175.452 175.328 -0.008 0.000 1.178 270 H CA -0.133 55.867 56.048 -0.080 0.000 1.090 270 H CB 0.788 30.515 29.762 -0.057 0.000 1.657 270 H HN 0.074 nan 8.280 nan 0.000 0.601 271 S N 0.254 115.992 115.700 0.064 0.000 2.584 271 S HA 0.074 4.544 4.470 -0.000 0.000 0.273 271 S C 0.952 175.639 174.600 0.144 0.000 1.311 271 S CA -0.601 57.654 58.200 0.091 0.000 1.034 271 S CB 1.931 65.168 63.200 0.062 0.000 0.939 271 S HN 0.058 nan 8.310 nan 0.000 0.513 272 D N 1.153 121.617 120.400 0.106 0.000 2.117 272 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 272 D C 1.740 178.096 176.300 0.093 0.000 0.987 272 D CA 1.459 55.517 54.000 0.097 0.000 0.829 272 D CB -0.197 40.640 40.800 0.061 0.000 0.961 272 D HN 0.829 nan 8.370 nan 0.000 0.460 273 E N 0.285 120.536 120.200 0.086 0.000 2.171 273 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 273 E C 1.933 178.587 176.600 0.091 0.000 0.997 273 E CA 1.038 57.480 56.400 0.070 0.000 0.810 273 E CB -0.452 29.285 29.700 0.062 0.000 0.738 273 E HN 0.489 nan 8.360 nan 0.000 0.467 274 Y N 0.778 121.076 120.300 -0.002 0.000 2.153 274 Y HA 0.008 4.558 4.550 0.000 0.000 0.289 274 Y C 2.249 178.143 175.900 -0.010 0.000 1.119 274 Y CA 2.177 60.270 58.100 -0.012 0.000 1.116 274 Y CB -0.562 37.883 38.460 -0.024 0.000 1.004 274 Y HN -0.014 nan 8.280 nan 0.000 0.501 275 K N 0.455 120.989 120.400 0.223 0.000 2.144 275 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 275 K C 2.033 178.594 176.600 -0.065 0.000 1.047 275 K CA 2.337 58.673 56.287 0.081 0.000 0.927 275 K CB -0.472 32.126 32.500 0.162 0.000 0.716 275 K HN 0.569 nan 8.250 nan 0.000 0.454 276 I N -0.025 120.525 120.570 -0.035 0.000 2.277 276 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 276 I C 2.672 178.736 176.117 -0.088 0.000 1.094 276 I CA 0.650 61.923 61.300 -0.045 0.000 1.393 276 I CB -0.149 37.844 38.000 -0.011 0.000 1.078 276 I HN 0.226 nan 8.210 nan 0.000 0.417 277 R N 0.618 121.053 120.500 -0.108 0.000 2.193 277 R HA -0.219 4.121 4.340 -0.000 0.000 0.229 277 R C 2.279 178.461 176.300 -0.197 0.000 1.110 277 R CA 1.186 57.213 56.100 -0.122 0.000 0.988 277 R CB -0.006 30.234 30.300 -0.100 0.000 0.871 277 R HN 0.119 nan 8.270 nan 0.000 0.458 278 R N 0.949 121.259 120.500 -0.317 0.000 2.060 278 R HA -0.058 4.282 4.340 -0.000 0.000 0.225 278 R C 1.942 178.131 176.300 -0.185 0.000 1.155 278 R CA 1.583 57.466 56.100 -0.362 0.000 0.930 278 R CB -0.679 29.287 30.300 -0.557 0.000 0.829 278 R HN 0.061 nan 8.270 nan 0.000 0.433 279 E N 0.665 120.783 120.200 -0.137 0.000 2.301 279 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 279 E C 1.866 178.427 176.600 -0.065 0.000 1.017 279 E CA 1.240 57.594 56.400 -0.077 0.000 0.831 279 E CB -0.108 29.562 29.700 -0.050 0.000 0.742 279 E HN 0.299 nan 8.360 nan 0.000 0.491 280 R N 0.479 120.934 120.500 -0.075 0.000 2.052 280 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 280 R C 2.236 178.502 176.300 -0.055 0.000 1.165 280 R CA 1.519 57.585 56.100 -0.057 0.000 0.939 280 R CB -0.536 29.732 30.300 -0.054 0.000 0.834 280 R HN 0.115 nan 8.270 nan 0.000 0.435 281 N N -0.130 118.528 118.700 -0.070 0.000 2.133 281 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 281 N C 1.297 176.778 175.510 -0.048 0.000 1.012 281 N CA 1.847 54.862 53.050 -0.058 0.000 0.871 281 N CB -0.155 38.290 38.487 -0.071 0.000 1.011 281 N HN 0.418 nan 8.380 nan 0.000 0.435 282 N N 0.789 119.456 118.700 -0.055 0.000 2.004 282 N HA -0.184 4.556 4.740 -0.000 0.000 0.196 282 N C 2.110 177.602 175.510 -0.030 0.000 1.064 282 N CA 1.810 54.835 53.050 -0.041 0.000 0.855 282 N CB -0.399 38.062 38.487 -0.044 0.000 1.056 282 N HN 0.381 nan 8.380 nan 0.000 0.423 283 I N -0.691 119.862 120.570 -0.028 0.000 2.248 283 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 283 I C 2.214 178.320 176.117 -0.019 0.000 1.107 283 I CA 1.585 62.872 61.300 -0.021 0.000 1.373 283 I CB -0.423 37.566 38.000 -0.020 0.000 1.055 283 I HN 0.017 nan 8.210 nan 0.000 0.418 284 A N 0.602 123.409 122.820 -0.023 0.000 2.066 284 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 284 A C 2.441 180.014 177.584 -0.018 0.000 1.157 284 A CA 1.592 53.617 52.037 -0.020 0.000 0.670 284 A CB -0.763 18.224 19.000 -0.022 0.000 0.804 284 A HN 0.405 nan 8.150 nan 0.000 0.453 285 V N -0.015 119.887 119.914 -0.020 0.000 2.446 285 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 285 V C 2.480 178.566 176.094 -0.013 0.000 1.039 285 V CA 1.651 63.941 62.300 -0.016 0.000 1.045 285 V CB -0.551 31.261 31.823 -0.018 0.000 0.681 285 V HN 0.636 nan 8.190 nan 0.000 0.459 286 R N 0.292 120.784 120.500 -0.013 0.000 2.097 286 R HA -0.261 4.079 4.340 -0.000 0.000 0.236 286 R C 2.374 178.668 176.300 -0.009 0.000 1.135 286 R CA 2.218 58.312 56.100 -0.010 0.000 0.934 286 R CB -0.728 29.565 30.300 -0.011 0.000 0.846 286 R HN 0.447 nan 8.270 nan 0.000 0.431 287 K N 0.752 121.146 120.400 -0.010 0.000 1.998 287 K HA -0.289 4.031 4.320 -0.000 0.000 0.228 287 K C 2.361 178.957 176.600 -0.008 0.000 1.053 287 K CA 2.332 58.614 56.287 -0.009 0.000 0.988 287 K CB -0.428 32.066 32.500 -0.010 0.000 0.735 287 K HN 0.110 nan 8.250 nan 0.000 0.448 288 S N 0.031 115.726 115.700 -0.008 0.000 2.377 288 S HA -0.276 4.194 4.470 -0.000 0.000 0.224 288 S C 1.995 176.591 174.600 -0.006 0.000 1.042 288 S CA 2.148 60.343 58.200 -0.007 0.000 1.086 288 S CB -0.426 62.769 63.200 -0.008 0.000 0.995 288 S HN 0.417 nan 8.310 nan 0.000 0.428 289 R N 1.012 121.508 120.500 -0.006 0.000 2.154 289 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 289 R C 2.044 178.342 176.300 -0.004 0.000 1.121 289 R CA 2.543 58.640 56.100 -0.005 0.000 0.915 289 R CB -1.096 29.201 30.300 -0.005 0.000 0.856 289 R HN 0.643 nan 8.270 nan 0.000 0.431 290 D N -0.408 119.990 120.400 -0.004 0.000 2.271 290 D HA -0.210 4.430 4.640 -0.000 0.000 0.207 290 D C 1.723 178.021 176.300 -0.004 0.000 0.983 290 D CA 1.497 55.495 54.000 -0.004 0.000 0.878 290 D CB -0.010 40.788 40.800 -0.004 0.000 0.920 290 D HN 0.331 nan 8.370 nan 0.000 0.479 291 K N -0.283 120.114 120.400 -0.004 0.000 2.031 291 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 291 K C 2.007 178.605 176.600 -0.003 0.000 1.049 291 K CA 1.085 57.369 56.287 -0.005 0.000 0.939 291 K CB -0.201 32.296 32.500 -0.005 0.000 0.717 291 K HN 0.127 nan 8.250 nan 0.000 0.438 292 A N 1.773 124.591 122.820 -0.002 0.000 2.121 292 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 292 A C 2.001 179.586 177.584 0.001 0.000 1.154 292 A CA 0.953 52.989 52.037 -0.001 0.000 0.679 292 A CB -0.353 18.646 19.000 -0.001 0.000 0.795 292 A HN 0.210 nan 8.150 nan 0.000 0.458 293 K N -0.479 119.921 120.400 0.000 0.000 1.985 293 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 293 K C 1.889 178.490 176.600 0.003 0.000 1.047 293 K CA 2.007 58.295 56.287 0.002 0.000 0.932 293 K CB -0.416 32.084 32.500 0.001 0.000 0.716 293 K HN 0.376 nan 8.250 nan 0.000 0.439 294 M N 1.031 120.631 119.600 0.000 0.000 2.065 294 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 294 M C 2.274 178.575 176.300 0.000 0.000 1.071 294 M CA 1.817 57.116 55.300 -0.002 0.000 1.109 294 M CB -0.580 32.016 32.600 -0.007 0.000 1.313 294 M HN 0.169 nan 8.290 nan 0.000 0.408 295 R N 0.051 120.551 120.500 -0.000 0.000 2.162 295 R HA -0.286 4.054 4.340 -0.000 0.000 0.245 295 R C 1.884 178.189 176.300 0.008 0.000 1.129 295 R CA 2.710 58.811 56.100 0.002 0.000 0.940 295 R CB -0.858 29.443 30.300 0.001 0.000 0.875 295 R HN 0.604 nan 8.270 nan 0.000 0.437 296 N N -0.017 118.688 118.700 0.009 0.000 2.037 296 N HA -0.217 4.522 4.740 -0.000 0.000 0.196 296 N C 1.993 177.516 175.510 0.023 0.000 1.034 296 N CA 1.906 54.965 53.050 0.014 0.000 0.861 296 N CB -0.256 38.238 38.487 0.011 0.000 1.039 296 N HN 0.215 nan 8.380 nan 0.000 0.427 297 L N 0.859 122.096 121.223 0.023 0.000 1.971 297 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 297 L C 2.517 179.423 176.870 0.059 0.000 1.072 297 L CA 1.316 56.179 54.840 0.038 0.000 0.758 297 L CB -0.652 41.424 42.059 0.028 0.000 0.889 297 L HN 0.139 nan 8.230 nan 0.000 0.433 298 E N 0.096 120.316 120.200 0.032 0.000 2.114 298 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 298 E C 2.098 178.736 176.600 0.063 0.000 1.008 298 E CA 2.131 58.545 56.400 0.025 0.000 0.810 298 E CB -0.268 29.425 29.700 -0.011 0.000 0.739 298 E HN 0.343 nan 8.360 nan 0.000 0.456 299 T N 0.357 114.937 114.554 0.045 0.000 2.674 299 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 299 T C 1.765 176.499 174.700 0.057 0.000 1.039 299 T CA 1.503 63.629 62.100 0.043 0.000 1.150 299 T CB -0.240 68.644 68.868 0.026 0.000 0.864 299 T HN 0.275 nan 8.240 nan 0.000 0.427 300 Q N -0.034 119.799 119.800 0.054 0.000 2.045 300 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 300 Q C 2.290 178.325 176.000 0.059 0.000 0.991 300 Q CA 1.682 57.512 55.803 0.045 0.000 0.851 300 Q CB -0.382 28.380 28.738 0.039 0.000 0.911 300 Q HN 0.601 nan 8.270 nan 0.000 0.418 301 H N 1.118 120.188 119.070 -0.000 0.000 2.390 301 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 301 H C 1.850 177.178 175.328 -0.000 0.000 1.106 301 H CA 1.715 57.763 56.048 -0.000 0.000 1.297 301 H CB 0.165 29.927 29.762 -0.000 0.000 1.375 301 H HN 0.097 nan 8.280 nan 0.000 0.509 302 K N 0.055 120.582 120.400 0.212 0.000 2.148 302 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 302 K C 2.252 178.875 176.600 0.040 0.000 1.050 302 K CA 1.007 57.381 56.287 0.145 0.000 0.942 302 K CB 0.276 32.837 32.500 0.103 0.000 0.724 302 K HN 0.128 nan 8.250 nan 0.000 0.446 303 V N 1.413 121.336 119.914 0.015 0.000 2.358 303 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 303 V C 2.178 178.250 176.094 -0.037 0.000 1.047 303 V CA 1.272 63.568 62.300 -0.007 0.000 1.035 303 V CB -0.620 31.199 31.823 -0.006 0.000 0.658 303 V HN 0.287 nan 8.190 nan 0.000 0.452 304 L N 1.015 122.191 121.223 -0.078 0.000 1.965 304 L HA -0.284 4.056 4.340 -0.000 0.000 0.226 304 L C 2.504 179.309 176.870 -0.108 0.000 1.083 304 L CA 2.359 57.125 54.840 -0.123 0.000 0.790 304 L CB -0.957 40.958 42.059 -0.241 0.000 0.898 304 L HN 0.409 nan 8.230 nan 0.000 0.439 305 E N -0.536 119.587 120.200 -0.129 0.000 2.065 305 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 305 E C 2.276 178.858 176.600 -0.029 0.000 1.016 305 E CA 1.602 57.964 56.400 -0.064 0.000 0.818 305 E CB -0.404 29.290 29.700 -0.011 0.000 0.749 305 E HN 0.451 nan 8.360 nan 0.000 0.453 306 L N 0.942 122.155 121.223 -0.016 0.000 2.043 306 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 306 L C 2.460 179.322 176.870 -0.013 0.000 1.075 306 L CA 1.817 56.652 54.840 -0.007 0.000 0.752 306 L CB -1.379 40.679 42.059 -0.001 0.000 0.891 306 L HN 0.287 nan 8.230 nan 0.000 0.432 307 T N -0.013 114.528 114.554 -0.022 0.000 2.674 307 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 307 T C 1.998 176.686 174.700 -0.021 0.000 1.039 307 T CA 1.379 63.466 62.100 -0.021 0.000 1.150 307 T CB -0.241 68.611 68.868 -0.027 0.000 0.864 307 T HN 0.451 nan 8.240 nan 0.000 0.427 308 A N 1.711 124.515 122.820 -0.028 0.000 1.849 308 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 308 A C 2.192 179.767 177.584 -0.015 0.000 1.202 308 A CA 2.302 54.325 52.037 -0.023 0.000 0.629 308 A CB -0.998 17.984 19.000 -0.030 0.000 0.834 308 A HN 0.512 nan 8.150 nan 0.000 0.447 309 E N 0.198 120.391 120.200 -0.012 0.000 2.187 309 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 309 E C 1.728 178.325 176.600 -0.005 0.000 1.004 309 E CA 1.938 58.335 56.400 -0.006 0.000 0.813 309 E CB -0.447 29.252 29.700 -0.002 0.000 0.736 309 E HN 0.731 nan 8.360 nan 0.000 0.468 310 N N -0.216 118.481 118.700 -0.007 0.000 2.135 310 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 310 N C 1.543 177.050 175.510 -0.005 0.000 1.027 310 N CA 1.505 54.552 53.050 -0.005 0.000 0.849 310 N CB 0.001 38.485 38.487 -0.006 0.000 1.002 310 N HN 0.225 nan 8.380 nan 0.000 0.425 311 E N 0.026 120.221 120.200 -0.007 0.000 2.118 311 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 311 E C 1.895 178.492 176.600 -0.005 0.000 0.992 311 E CA 0.621 57.017 56.400 -0.007 0.000 0.804 311 E CB -0.130 29.564 29.700 -0.009 0.000 0.741 311 E HN 0.340 nan 8.360 nan 0.000 0.458 312 R N 0.732 121.229 120.500 -0.005 0.000 2.237 312 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 312 R C 1.895 178.194 176.300 -0.002 0.000 1.080 312 R CA 0.617 56.715 56.100 -0.003 0.000 0.995 312 R CB 0.085 30.384 30.300 -0.003 0.000 0.875 312 R HN 0.192 nan 8.270 nan 0.000 0.462 313 L N -0.201 121.021 121.223 -0.002 0.000 2.221 313 L HA -0.004 4.336 4.340 -0.000 0.000 0.202 313 L C 2.403 179.273 176.870 -0.001 0.000 1.074 313 L CA 0.563 55.403 54.840 -0.001 0.000 0.795 313 L CB -0.206 41.853 42.059 -0.000 0.000 0.960 313 L HN 0.119 nan 8.230 nan 0.000 0.458 314 Q N 0.771 120.571 119.800 -0.001 0.000 2.135 314 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 314 Q C 2.036 178.036 176.000 -0.001 0.000 0.981 314 Q CA 1.915 57.717 55.803 -0.001 0.000 0.856 314 Q CB -0.196 28.541 28.738 -0.002 0.000 0.902 314 Q HN 0.441 nan 8.270 nan 0.000 0.425 315 K N 0.722 121.122 120.400 -0.001 0.000 2.155 315 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 315 K C 1.776 178.376 176.600 0.001 0.000 1.052 315 K CA 1.068 57.355 56.287 -0.000 0.000 0.948 315 K CB 0.029 32.529 32.500 -0.001 0.000 0.728 315 K HN -0.125 nan 8.250 nan 0.000 0.448 316 K N 0.834 121.235 120.400 0.001 0.000 2.057 316 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 316 K C 2.103 178.704 176.600 0.002 0.000 1.050 316 K CA 1.243 57.531 56.287 0.002 0.000 0.935 316 K CB -0.450 32.051 32.500 0.002 0.000 0.715 316 K HN 0.089 nan 8.250 nan 0.000 0.439 317 V N 2.327 122.242 119.914 0.002 0.000 2.392 317 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 317 V C 2.304 178.400 176.094 0.003 0.000 1.059 317 V CA 1.690 63.991 62.300 0.002 0.000 1.051 317 V CB -0.338 31.486 31.823 0.001 0.000 0.658 317 V HN 0.306 nan 8.190 nan 0.000 0.455 318 E N -0.124 120.078 120.200 0.002 0.000 2.038 318 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 318 E C 2.151 178.753 176.600 0.004 0.000 1.000 318 E CA 1.772 58.174 56.400 0.002 0.000 0.803 318 E CB -0.431 29.270 29.700 0.002 0.000 0.750 318 E HN 0.775 nan 8.360 nan 0.000 0.448 319 Q N 0.889 120.691 119.800 0.004 0.000 1.985 319 Q HA -0.196 4.144 4.340 -0.000 0.000 0.207 319 Q C 2.471 178.475 176.000 0.006 0.000 0.996 319 Q CA 1.681 57.487 55.803 0.005 0.000 0.851 319 Q CB -0.282 28.459 28.738 0.004 0.000 0.921 319 Q HN 0.243 nan 8.270 nan 0.000 0.418 320 L N 0.714 121.941 121.223 0.006 0.000 2.043 320 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 320 L C 2.634 179.509 176.870 0.009 0.000 1.075 320 L CA 1.382 56.226 54.840 0.008 0.000 0.752 320 L CB -0.781 41.282 42.059 0.007 0.000 0.891 320 L HN 0.283 nan 8.230 nan 0.000 0.432 321 S N 0.196 115.900 115.700 0.007 0.000 2.398 321 S HA -0.224 4.246 4.470 -0.000 0.000 0.220 321 S C 1.946 176.552 174.600 0.009 0.000 1.038 321 S CA 1.580 59.784 58.200 0.006 0.000 1.080 321 S CB -0.404 62.798 63.200 0.004 0.000 1.039 321 S HN 0.401 nan 8.310 nan 0.000 0.419 322 R N 1.458 121.963 120.500 0.008 0.000 2.112 322 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 322 R C 2.346 178.654 176.300 0.013 0.000 1.137 322 R CA 1.591 57.697 56.100 0.010 0.000 0.944 322 R CB -0.690 29.614 30.300 0.008 0.000 0.857 322 R HN 0.517 nan 8.270 nan 0.000 0.435 323 E N 0.898 121.106 120.200 0.013 0.000 2.086 323 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 323 E C 2.145 178.759 176.600 0.023 0.000 1.012 323 E CA 1.067 57.477 56.400 0.017 0.000 0.812 323 E CB -0.253 29.455 29.700 0.015 0.000 0.743 323 E HN 0.262 nan 8.360 nan 0.000 0.453 324 L N 0.937 122.174 121.223 0.022 0.000 2.027 324 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 324 L C 2.710 179.598 176.870 0.030 0.000 1.074 324 L CA 1.396 56.253 54.840 0.028 0.000 0.745 324 L CB -1.078 40.992 42.059 0.019 0.000 0.898 324 L HN 0.155 nan 8.230 nan 0.000 0.433 325 S N -0.950 114.763 115.700 0.022 0.000 2.387 325 S HA -0.207 4.263 4.470 -0.000 0.000 0.230 325 S C 1.893 176.510 174.600 0.030 0.000 1.035 325 S CA 2.166 60.379 58.200 0.021 0.000 1.014 325 S CB -0.086 63.123 63.200 0.014 0.000 0.836 325 S HN 0.526 nan 8.310 nan 0.000 0.466 326 T N 2.744 117.316 114.554 0.029 0.000 2.777 326 T HA 0.065 4.415 4.350 -0.000 0.000 0.266 326 T C 1.756 176.485 174.700 0.047 0.000 1.040 326 T CA 1.393 63.512 62.100 0.032 0.000 1.141 326 T CB -0.298 68.584 68.868 0.023 0.000 0.868 326 T HN 0.342 nan 8.240 nan 0.000 0.444 327 L N 0.408 121.668 121.223 0.062 0.000 2.072 327 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 327 L C 2.861 179.829 176.870 0.163 0.000 1.079 327 L CA 1.254 56.153 54.840 0.098 0.000 0.752 327 L CB -0.640 41.485 42.059 0.110 0.000 0.906 327 L HN 0.189 nan 8.230 nan 0.000 0.436 328 R N 0.697 121.273 120.500 0.127 0.000 2.094 328 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 328 R C 2.226 178.600 176.300 0.123 0.000 1.137 328 R CA 1.894 58.062 56.100 0.113 0.000 0.943 328 R CB -0.741 29.580 30.300 0.036 0.000 0.850 328 R HN 0.502 nan 8.270 nan 0.000 0.433 329 N N 1.165 119.914 118.700 0.081 0.000 2.104 329 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 329 N C 1.687 177.246 175.510 0.080 0.000 1.024 329 N CA 1.349 54.438 53.050 0.065 0.000 0.853 329 N CB -0.115 38.396 38.487 0.041 0.000 1.008 329 N HN 0.155 nan 8.380 nan 0.000 0.424 330 L N -0.033 121.240 121.223 0.084 0.000 2.093 330 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 330 L C 2.194 179.113 176.870 0.082 0.000 1.085 330 L CA 1.042 55.915 54.840 0.056 0.000 0.755 330 L CB -1.295 40.779 42.059 0.025 0.000 0.904 330 L HN 0.054 nan 8.230 nan 0.000 0.435 331 F N 1.177 121.127 119.950 -0.000 0.000 2.051 331 F HA -0.259 4.268 4.527 -0.000 0.000 0.296 331 F C 2.475 178.275 175.800 -0.000 0.000 1.122 331 F CA 1.775 59.775 58.000 -0.000 0.000 1.201 331 F CB -0.264 38.736 39.000 -0.000 0.000 0.978 331 F HN 0.026 nan 8.300 nan 0.000 0.472 332 K N -0.136 120.435 120.400 0.285 0.000 2.015 332 K HA -0.285 4.035 4.320 -0.000 0.000 0.216 332 K C 2.022 178.688 176.600 0.109 0.000 1.052 332 K CA 2.216 58.594 56.287 0.151 0.000 0.937 332 K CB -0.693 31.855 32.500 0.079 0.000 0.719 332 K HN 0.381 nan 8.250 nan 0.000 0.446 333 Q N 0.317 120.166 119.800 0.081 0.000 2.062 333 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 333 Q C 0.589 176.612 176.000 0.038 0.000 0.996 333 Q CA 1.075 56.907 55.803 0.048 0.000 0.859 333 Q CB -0.222 28.537 28.738 0.035 0.000 0.920 333 Q HN 0.155 nan 8.270 nan 0.000 0.415 334 L N 1.765 123.006 121.223 0.031 0.000 2.314 334 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 334 L C -2.440 174.436 176.870 0.012 0.000 1.068 334 L CA -1.813 53.030 54.840 0.006 0.000 0.894 334 L CB 0.680 42.723 42.059 -0.026 0.000 1.275 334 L HN -0.115 nan 8.230 nan 0.000 0.432 335 P HA 0.000 nan 4.420 nan 0.000 0.000 335 P CA 0.000 63.130 63.100 0.050 0.000 0.000 335 P CB 0.000 31.731 31.700 0.052 0.000 0.000