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 1gu5_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 0.000 176.135 176.300 -0.275 0.000 2.045 268 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 268 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 269 K N 0.763 120.909 120.400 -0.424 0.000 2.914 269 K HA 0.097 4.417 4.320 0.000 0.000 0.246 269 K C 0.475 176.820 176.600 -0.425 0.000 0.949 269 K CA 0.465 56.186 56.287 -0.943 0.000 1.136 269 K CB -0.238 31.884 32.500 -0.630 0.000 0.976 269 K HN 0.385 nan 8.250 nan 0.000 0.473 270 H N -3.119 115.835 119.070 -0.193 0.000 3.794 270 H HA 0.177 4.733 4.556 0.000 0.000 0.258 270 H C 0.524 175.882 175.328 0.050 0.000 1.120 270 H CA -0.096 55.943 56.048 -0.015 0.000 1.166 270 H CB 0.461 30.204 29.762 -0.031 0.000 1.517 270 H HN 0.085 nan 8.280 nan 0.000 0.615 271 S N 0.090 115.881 115.700 0.153 0.000 2.589 271 S HA -0.122 4.348 4.470 0.000 0.000 0.256 271 S C 1.337 176.032 174.600 0.158 0.000 1.383 271 S CA 0.626 58.909 58.200 0.139 0.000 0.983 271 S CB 0.519 63.794 63.200 0.125 0.000 0.908 271 S HN 0.419 nan 8.310 nan 0.000 0.572 272 D N -0.449 120.016 120.400 0.109 0.000 2.323 272 D HA 0.068 4.708 4.640 0.000 0.000 0.218 272 D C 1.866 178.210 176.300 0.073 0.000 0.973 272 D CA 0.440 54.487 54.000 0.080 0.000 0.890 272 D CB -0.113 40.718 40.800 0.052 0.000 1.011 272 D HN 0.585 nan 8.370 nan 0.000 0.499 273 E N -0.215 120.035 120.200 0.083 0.000 2.110 273 E HA -0.223 4.127 4.350 0.000 0.000 0.193 273 E C 1.778 178.430 176.600 0.088 0.000 0.988 273 E CA 0.821 57.263 56.400 0.069 0.000 0.804 273 E CB -0.303 29.438 29.700 0.068 0.000 0.745 273 E HN 0.427 nan 8.360 nan 0.000 0.458 274 Y N 1.906 122.211 120.300 0.008 0.000 2.070 274 Y HA -0.159 4.391 4.550 0.000 0.000 0.279 274 Y C 2.188 178.085 175.900 -0.005 0.000 1.134 274 Y CA 2.412 60.514 58.100 0.003 0.000 1.113 274 Y CB -0.350 38.115 38.460 0.008 0.000 0.981 274 Y HN -0.089 nan 8.280 nan 0.000 0.487 275 K N 0.456 120.799 120.400 -0.096 0.000 2.173 275 K HA -0.193 4.127 4.320 0.000 0.000 0.207 275 K C 1.986 178.481 176.600 -0.176 0.000 1.046 275 K CA 2.208 58.377 56.287 -0.195 0.000 0.929 275 K CB -0.632 31.858 32.500 -0.016 0.000 0.720 275 K HN 0.665 nan 8.250 nan 0.000 0.453 276 I N -2.068 118.440 120.570 -0.104 0.000 2.716 276 I HA -0.067 4.103 4.170 0.000 0.000 0.259 276 I C 2.433 178.490 176.117 -0.101 0.000 1.172 276 I CA 0.694 61.947 61.300 -0.078 0.000 1.478 276 I CB -0.204 37.776 38.000 -0.035 0.000 1.104 276 I HN -0.038 nan 8.210 nan 0.000 0.439 277 R N 1.145 121.567 120.500 -0.130 0.000 2.073 277 R HA -0.038 4.303 4.340 0.000 0.000 0.229 277 R C 2.497 178.693 176.300 -0.174 0.000 1.120 277 R CA 0.880 56.908 56.100 -0.120 0.000 0.967 277 R CB -0.032 30.216 30.300 -0.087 0.000 0.862 277 R HN 0.215 nan 8.270 nan 0.000 0.436 278 R N 0.754 121.068 120.500 -0.310 0.000 2.073 278 R HA -0.139 4.201 4.340 0.000 0.000 0.234 278 R C 2.091 178.290 176.300 -0.169 0.000 1.134 278 R CA 1.612 57.535 56.100 -0.296 0.000 0.952 278 R CB -0.687 29.335 30.300 -0.463 0.000 0.850 278 R HN 0.291 nan 8.270 nan 0.000 0.433 279 E N 1.220 121.331 120.200 -0.149 0.000 2.058 279 E HA -0.176 4.174 4.350 0.000 0.000 0.194 279 E C 1.945 178.502 176.600 -0.071 0.000 0.997 279 E CA 1.603 57.947 56.400 -0.093 0.000 0.801 279 E CB -0.099 29.556 29.700 -0.075 0.000 0.746 279 E HN 0.231 nan 8.360 nan 0.000 0.450 280 R N 0.138 120.596 120.500 -0.069 0.000 2.073 280 R HA -0.100 4.240 4.340 0.000 0.000 0.234 280 R C 2.523 178.795 176.300 -0.047 0.000 1.134 280 R CA 1.435 57.505 56.100 -0.050 0.000 0.952 280 R CB -0.623 29.650 30.300 -0.044 0.000 0.850 280 R HN 0.358 nan 8.270 nan 0.000 0.433 281 N N 0.761 119.427 118.700 -0.057 0.000 2.142 281 N HA -0.145 4.595 4.740 0.000 0.000 0.186 281 N C 1.213 176.698 175.510 -0.042 0.000 1.023 281 N CA 1.050 54.073 53.050 -0.046 0.000 0.852 281 N CB -0.020 38.437 38.487 -0.050 0.000 0.998 281 N HN 0.195 nan 8.380 nan 0.000 0.424 282 N N 1.252 119.922 118.700 -0.051 0.000 2.205 282 N HA -0.107 4.633 4.740 0.000 0.000 0.186 282 N C 1.864 177.354 175.510 -0.032 0.000 1.015 282 N CA 0.695 53.720 53.050 -0.041 0.000 0.862 282 N CB -0.241 38.217 38.487 -0.048 0.000 0.986 282 N HN 0.436 nan 8.380 nan 0.000 0.429 283 I N 0.746 121.296 120.570 -0.033 0.000 2.286 283 I HA -0.152 4.018 4.170 0.000 0.000 0.245 283 I C 2.259 178.363 176.117 -0.022 0.000 1.104 283 I CA 0.715 61.999 61.300 -0.026 0.000 1.397 283 I CB -0.228 37.756 38.000 -0.026 0.000 1.072 283 I HN 0.041 nan 8.210 nan 0.000 0.417 284 A N 0.394 123.201 122.820 -0.023 0.000 1.933 284 A HA -0.127 4.193 4.320 0.000 0.000 0.218 284 A C 2.418 179.992 177.584 -0.017 0.000 1.175 284 A CA 1.455 53.480 52.037 -0.019 0.000 0.628 284 A CB -0.829 18.160 19.000 -0.019 0.000 0.814 284 A HN 0.233 nan 8.150 nan 0.000 0.444 285 V N 0.061 119.963 119.914 -0.019 0.000 2.295 285 V HA -0.259 3.861 4.120 0.000 0.000 0.246 285 V C 2.640 178.725 176.094 -0.015 0.000 1.049 285 V CA 2.196 64.486 62.300 -0.016 0.000 1.024 285 V CB -0.777 31.035 31.823 -0.018 0.000 0.648 285 V HN 0.524 nan 8.190 nan 0.000 0.447 286 R N -0.037 120.454 120.500 -0.016 0.000 2.096 286 R HA -0.191 4.149 4.340 0.000 0.000 0.235 286 R C 2.437 178.729 176.300 -0.014 0.000 1.127 286 R CA 1.616 57.707 56.100 -0.015 0.000 0.968 286 R CB -0.340 29.951 30.300 -0.015 0.000 0.861 286 R HN 0.475 nan 8.270 nan 0.000 0.440 287 K N 0.307 120.699 120.400 -0.014 0.000 2.057 287 K HA -0.109 4.211 4.320 0.000 0.000 0.206 287 K C 2.232 178.824 176.600 -0.012 0.000 1.050 287 K CA 1.568 57.847 56.287 -0.013 0.000 0.935 287 K CB -0.101 32.392 32.500 -0.012 0.000 0.715 287 K HN -0.017 nan 8.250 nan 0.000 0.439 288 S N 0.266 115.959 115.700 -0.012 0.000 2.368 288 S HA -0.079 4.391 4.470 0.000 0.000 0.225 288 S C 1.957 176.549 174.600 -0.012 0.000 1.030 288 S CA 0.862 59.055 58.200 -0.012 0.000 0.999 288 S CB -0.118 63.076 63.200 -0.011 0.000 0.844 288 S HN 0.298 nan 8.310 nan 0.000 0.459 289 R N 1.470 121.962 120.500 -0.013 0.000 2.092 289 R HA 0.061 4.401 4.340 0.000 0.000 0.231 289 R C 1.778 178.069 176.300 -0.014 0.000 1.119 289 R CA 1.163 57.255 56.100 -0.013 0.000 0.970 289 R CB -1.332 28.960 30.300 -0.012 0.000 0.864 289 R HN 0.473 nan 8.270 nan 0.000 0.440 290 D N 0.705 121.096 120.400 -0.014 0.000 2.097 290 D HA -0.151 4.489 4.640 0.000 0.000 0.195 290 D C 1.759 178.049 176.300 -0.017 0.000 0.989 290 D CA 1.049 55.040 54.000 -0.015 0.000 0.827 290 D CB -0.072 40.720 40.800 -0.013 0.000 0.966 290 D HN 0.205 nan 8.370 nan 0.000 0.456 291 K N 0.736 121.127 120.400 -0.015 0.000 2.032 291 K HA -0.132 4.188 4.320 0.000 0.000 0.209 291 K C 2.002 178.591 176.600 -0.019 0.000 1.048 291 K CA 1.415 57.692 56.287 -0.016 0.000 0.927 291 K CB -0.049 32.444 32.500 -0.013 0.000 0.712 291 K HN 0.021 nan 8.250 nan 0.000 0.441 292 A N 1.403 124.212 122.820 -0.018 0.000 1.898 292 A HA -0.150 4.170 4.320 0.000 0.000 0.216 292 A C 1.900 179.469 177.584 -0.025 0.000 1.181 292 A CA 1.618 53.644 52.037 -0.019 0.000 0.620 292 A CB -0.322 18.668 19.000 -0.016 0.000 0.819 292 A HN 0.327 nan 8.150 nan 0.000 0.442 293 K N -1.540 118.845 120.400 -0.026 0.000 2.211 293 K HA -0.083 4.237 4.320 0.000 0.000 0.203 293 K C 1.984 178.558 176.600 -0.044 0.000 1.050 293 K CA 1.431 57.699 56.287 -0.032 0.000 0.945 293 K CB -0.203 32.282 32.500 -0.026 0.000 0.732 293 K HN 0.468 nan 8.250 nan 0.000 0.451 294 M N 1.329 120.905 119.600 -0.040 0.000 2.099 294 M HA -0.122 4.358 4.480 0.000 0.000 0.262 294 M C 2.060 178.321 176.300 -0.065 0.000 1.067 294 M CA 1.523 56.793 55.300 -0.051 0.000 1.124 294 M CB -0.238 32.342 32.600 -0.034 0.000 1.353 294 M HN -0.065 nan 8.290 nan 0.000 0.410 295 R N -0.274 120.198 120.500 -0.047 0.000 2.103 295 R HA -0.244 4.096 4.340 0.000 0.000 0.242 295 R C 2.031 178.297 176.300 -0.057 0.000 1.142 295 R CA 2.194 58.268 56.100 -0.043 0.000 0.960 295 R CB -0.725 29.558 30.300 -0.029 0.000 0.858 295 R HN 0.600 nan 8.270 nan 0.000 0.439 296 N N 0.191 118.857 118.700 -0.058 0.000 2.120 296 N HA -0.185 4.555 4.740 0.000 0.000 0.188 296 N C 1.761 177.209 175.510 -0.102 0.000 1.024 296 N CA 1.065 54.079 53.050 -0.061 0.000 0.852 296 N CB -0.189 38.270 38.487 -0.047 0.000 1.003 296 N HN 0.212 nan 8.380 nan 0.000 0.424 297 L N 1.143 122.280 121.223 -0.142 0.000 2.046 297 L HA -0.059 4.282 4.340 0.000 0.000 0.208 297 L C 1.838 178.443 176.870 -0.442 0.000 1.077 297 L CA 1.704 56.383 54.840 -0.268 0.000 0.747 297 L CB -0.642 41.271 42.059 -0.242 0.000 0.896 297 L HN 0.272 nan 8.230 nan 0.000 0.432 298 E N -1.488 118.551 120.200 -0.268 0.000 2.077 298 E HA -0.196 4.154 4.350 0.000 0.000 0.193 298 E C 1.947 178.499 176.600 -0.081 0.000 0.989 298 E CA 1.711 58.007 56.400 -0.175 0.000 0.800 298 E CB -0.312 29.350 29.700 -0.063 0.000 0.746 298 E HN 0.488 nan 8.360 nan 0.000 0.452 299 T N 1.567 116.080 114.554 -0.068 0.000 2.720 299 T HA -0.196 4.154 4.350 0.000 0.000 0.268 299 T C 1.850 176.546 174.700 -0.007 0.000 1.037 299 T CA 1.348 63.433 62.100 -0.024 0.000 1.144 299 T CB -0.201 68.652 68.868 -0.025 0.000 0.864 299 T HN 0.219 nan 8.240 nan 0.000 0.444 300 Q N -0.045 119.732 119.800 -0.038 0.000 2.170 300 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 300 Q C 2.088 178.154 176.000 0.111 0.000 0.976 300 Q CA 1.360 57.170 55.803 0.011 0.000 0.858 300 Q CB -0.276 28.454 28.738 -0.014 0.000 0.907 300 Q HN 0.738 nan 8.270 nan 0.000 0.433 301 H N 0.009 119.078 119.070 -0.001 0.000 2.357 301 H HA -0.069 4.487 4.556 0.000 0.000 0.301 301 H C 2.083 177.411 175.328 -0.001 0.000 1.082 301 H CA 0.802 56.849 56.048 -0.001 0.000 1.342 301 H CB 0.252 30.014 29.762 -0.001 0.000 1.389 301 H HN -0.042 nan 8.280 nan 0.000 0.511 302 K N 1.080 121.561 120.400 0.134 0.000 2.152 302 K HA -0.100 4.220 4.320 0.000 0.000 0.206 302 K C 1.970 178.598 176.600 0.048 0.000 1.048 302 K CA 0.808 57.136 56.287 0.069 0.000 0.933 302 K CB -0.422 32.104 32.500 0.044 0.000 0.721 302 K HN 0.054 nan 8.250 nan 0.000 0.447 303 V N 0.732 120.675 119.914 0.049 0.000 2.358 303 V HA -0.196 3.924 4.120 0.000 0.000 0.246 303 V C 2.214 178.327 176.094 0.031 0.000 1.047 303 V CA 1.600 63.920 62.300 0.033 0.000 1.035 303 V CB -0.358 31.482 31.823 0.029 0.000 0.658 303 V HN 0.269 nan 8.190 nan 0.000 0.452 304 L N -0.055 121.193 121.223 0.041 0.000 2.046 304 L HA -0.212 4.128 4.340 0.000 0.000 0.208 304 L C 2.604 179.482 176.870 0.013 0.000 1.077 304 L CA 2.069 56.923 54.840 0.025 0.000 0.747 304 L CB -0.586 41.487 42.059 0.023 0.000 0.896 304 L HN 0.467 nan 8.230 nan 0.000 0.432 305 E N 0.830 121.040 120.200 0.016 0.000 2.031 305 E HA -0.224 4.126 4.350 0.000 0.000 0.193 305 E C 2.364 178.969 176.600 0.008 0.000 0.994 305 E CA 1.165 57.570 56.400 0.008 0.000 0.800 305 E CB -0.065 29.642 29.700 0.013 0.000 0.752 305 E HN 0.457 nan 8.360 nan 0.000 0.447 306 L N 0.604 121.835 121.223 0.013 0.000 2.131 306 L HA -0.140 4.200 4.340 0.000 0.000 0.210 306 L C 2.617 179.492 176.870 0.008 0.000 1.092 306 L CA 1.423 56.269 54.840 0.010 0.000 0.759 306 L CB -0.387 41.679 42.059 0.012 0.000 0.903 306 L HN 0.225 nan 8.230 nan 0.000 0.435 307 T N -0.249 114.311 114.554 0.009 0.000 2.821 307 T HA -0.114 4.236 4.350 0.000 0.000 0.267 307 T C 2.022 176.724 174.700 0.004 0.000 1.046 307 T CA 1.211 63.315 62.100 0.007 0.000 1.139 307 T CB -0.132 68.741 68.868 0.008 0.000 0.871 307 T HN 0.440 nan 8.240 nan 0.000 0.454 308 A N 1.445 124.267 122.820 0.003 0.000 1.898 308 A HA -0.087 4.233 4.320 0.000 0.000 0.216 308 A C 2.206 179.790 177.584 0.000 0.000 1.181 308 A CA 1.865 53.902 52.037 -0.000 0.000 0.620 308 A CB -0.556 18.442 19.000 -0.003 0.000 0.819 308 A HN 0.450 nan 8.150 nan 0.000 0.442 309 E N 0.761 120.962 120.200 0.001 0.000 2.077 309 E HA -0.196 4.154 4.350 0.000 0.000 0.193 309 E C 1.940 178.541 176.600 0.002 0.000 0.989 309 E CA 1.523 57.924 56.400 0.002 0.000 0.800 309 E CB -0.399 29.302 29.700 0.002 0.000 0.746 309 E HN 0.656 nan 8.360 nan 0.000 0.452 310 N N 0.379 119.081 118.700 0.003 0.000 2.120 310 N HA -0.209 4.531 4.740 0.000 0.000 0.188 310 N C 1.498 177.009 175.510 0.002 0.000 1.024 310 N CA 1.524 54.576 53.050 0.003 0.000 0.852 310 N CB -0.036 38.453 38.487 0.004 0.000 1.003 310 N HN 0.308 nan 8.380 nan 0.000 0.424 311 E N 0.296 120.497 120.200 0.002 0.000 2.150 311 E HA -0.148 4.202 4.350 0.000 0.000 0.193 311 E C 2.179 178.780 176.600 0.001 0.000 0.985 311 E CA 0.483 56.884 56.400 0.002 0.000 0.814 311 E CB -0.039 29.662 29.700 0.001 0.000 0.752 311 E HN 0.345 nan 8.360 nan 0.000 0.466 312 R N 0.969 121.470 120.500 0.001 0.000 2.075 312 R HA -0.114 4.226 4.340 0.000 0.000 0.232 312 R C 2.247 178.548 176.300 0.001 0.000 1.126 312 R CA 0.956 57.057 56.100 0.001 0.000 0.963 312 R CB -0.151 30.149 30.300 0.000 0.000 0.858 312 R HN 0.156 nan 8.270 nan 0.000 0.435 313 L N 0.620 121.844 121.223 0.002 0.000 2.046 313 L HA -0.185 4.155 4.340 0.000 0.000 0.208 313 L C 2.723 179.594 176.870 0.002 0.000 1.077 313 L CA 1.436 56.277 54.840 0.002 0.000 0.747 313 L CB -0.433 41.627 42.059 0.002 0.000 0.896 313 L HN 0.342 nan 8.230 nan 0.000 0.432 314 Q N 0.030 119.831 119.800 0.002 0.000 2.061 314 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 314 Q C 2.249 178.251 176.000 0.002 0.000 0.984 314 Q CA 1.582 57.386 55.803 0.002 0.000 0.846 314 Q CB -0.053 28.686 28.738 0.002 0.000 0.902 314 Q HN 0.470 nan 8.270 nan 0.000 0.421 315 K N 0.479 120.880 120.400 0.002 0.000 2.057 315 K HA -0.174 4.146 4.320 0.000 0.000 0.207 315 K C 2.073 178.675 176.600 0.003 0.000 1.049 315 K CA 1.103 57.392 56.287 0.002 0.000 0.931 315 K CB -0.059 32.442 32.500 0.002 0.000 0.714 315 K HN -0.090 nan 8.250 nan 0.000 0.440 316 K N 1.280 121.681 120.400 0.003 0.000 2.026 316 K HA -0.107 4.213 4.320 0.000 0.000 0.208 316 K C 1.837 178.440 176.600 0.003 0.000 1.048 316 K CA 1.190 57.479 56.287 0.003 0.000 0.929 316 K CB -0.389 32.112 32.500 0.003 0.000 0.713 316 K HN -0.104 nan 8.250 nan 0.000 0.439 317 V N 0.975 120.891 119.914 0.003 0.000 2.343 317 V HA -0.204 3.916 4.120 0.000 0.000 0.247 317 V C 2.339 178.435 176.094 0.004 0.000 1.051 317 V CA 2.169 64.471 62.300 0.003 0.000 1.036 317 V CB -0.538 31.287 31.823 0.002 0.000 0.654 317 V HN 0.460 nan 8.190 nan 0.000 0.451 318 E N 0.119 120.321 120.200 0.004 0.000 2.051 318 E HA -0.236 4.114 4.350 0.000 0.000 0.192 318 E C 2.276 178.879 176.600 0.005 0.000 0.991 318 E CA 1.522 57.925 56.400 0.004 0.000 0.799 318 E CB -0.439 29.263 29.700 0.004 0.000 0.748 318 E HN 0.532 nan 8.360 nan 0.000 0.449 319 Q N 0.340 120.143 119.800 0.005 0.000 2.030 319 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 319 Q C 2.328 178.333 176.000 0.008 0.000 0.986 319 Q CA 1.765 57.572 55.803 0.006 0.000 0.843 319 Q CB -0.365 28.377 28.738 0.005 0.000 0.904 319 Q HN 0.447 nan 8.270 nan 0.000 0.420 320 L N 0.310 121.537 121.223 0.007 0.000 2.083 320 L HA -0.151 4.189 4.340 0.000 0.000 0.209 320 L C 2.620 179.496 176.870 0.010 0.000 1.083 320 L CA 1.121 55.966 54.840 0.009 0.000 0.752 320 L CB -0.419 41.644 42.059 0.007 0.000 0.899 320 L HN 0.105 nan 8.230 nan 0.000 0.433 321 S N -0.290 115.415 115.700 0.008 0.000 2.368 321 S HA -0.149 4.321 4.470 0.000 0.000 0.225 321 S C 2.059 176.665 174.600 0.011 0.000 1.030 321 S CA 1.171 59.376 58.200 0.008 0.000 0.999 321 S CB -0.193 63.011 63.200 0.006 0.000 0.844 321 S HN 0.379 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 -0.049 4.291 4.340 0.000 0.000 0.231 322 R C 2.451 178.762 176.300 0.017 0.000 1.119 322 R CA 1.230 57.337 56.100 0.013 0.000 0.970 322 R CB -0.258 30.048 30.300 0.010 0.000 0.864 322 R HN 0.515 nan 8.270 nan 0.000 0.440 323 E N 0.864 121.075 120.200 0.017 0.000 2.051 323 E HA -0.212 4.138 4.350 0.000 0.000 0.192 323 E C 1.934 178.553 176.600 0.031 0.000 0.991 323 E CA 0.940 57.354 56.400 0.023 0.000 0.799 323 E CB 0.026 29.738 29.700 0.020 0.000 0.748 323 E HN 0.088 nan 8.360 nan 0.000 0.449 324 L N 0.571 121.811 121.223 0.027 0.000 2.046 324 L HA -0.160 4.180 4.340 0.000 0.000 0.208 324 L C 2.448 179.340 176.870 0.037 0.000 1.077 324 L CA 2.078 56.936 54.840 0.030 0.000 0.747 324 L CB -0.849 41.220 42.059 0.016 0.000 0.896 324 L HN 0.059 nan 8.230 nan 0.000 0.432 325 S N -1.712 114.006 115.700 0.029 0.000 2.356 325 S HA -0.214 4.256 4.470 0.000 0.000 0.223 325 S C 1.941 176.565 174.600 0.040 0.000 1.032 325 S CA 1.939 60.157 58.200 0.030 0.000 1.005 325 S CB -0.445 62.768 63.200 0.021 0.000 0.867 325 S HN 0.658 nan 8.310 nan 0.000 0.449 326 T N 2.577 117.153 114.554 0.036 0.000 2.684 326 T HA -0.084 4.266 4.350 0.000 0.000 0.267 326 T C 1.691 176.426 174.700 0.057 0.000 1.036 326 T CA 1.492 63.614 62.100 0.036 0.000 1.148 326 T CB -0.529 68.354 68.868 0.025 0.000 0.863 326 T HN 0.293 nan 8.240 nan 0.000 0.436 327 L N 1.124 122.395 121.223 0.080 0.000 2.046 327 L HA 0.008 4.348 4.340 0.000 0.000 0.208 327 L C 2.431 179.445 176.870 0.239 0.000 1.077 327 L CA 1.702 56.629 54.840 0.145 0.000 0.747 327 L CB -0.483 41.674 42.059 0.163 0.000 0.896 327 L HN 0.081 nan 8.230 nan 0.000 0.432 328 R N -0.732 119.866 120.500 0.163 0.000 2.092 328 R HA -0.174 4.166 4.340 0.000 0.000 0.231 328 R C 2.121 178.513 176.300 0.154 0.000 1.119 328 R CA 1.380 57.576 56.100 0.160 0.000 0.970 328 R CB -0.502 29.838 30.300 0.067 0.000 0.864 328 R HN 0.484 nan 8.270 nan 0.000 0.440 329 N N 0.846 119.605 118.700 0.098 0.000 2.166 329 N HA -0.132 4.608 4.740 0.000 0.000 0.186 329 N C 1.607 177.155 175.510 0.064 0.000 1.019 329 N CA 1.110 54.200 53.050 0.067 0.000 0.856 329 N CB -0.071 38.440 38.487 0.040 0.000 0.993 329 N HN 0.126 nan 8.380 nan 0.000 0.426 330 L N -0.932 120.324 121.223 0.056 0.000 1.994 330 L HA -0.157 4.183 4.340 0.000 0.000 0.208 330 L C 1.897 178.737 176.870 -0.049 0.000 1.071 330 L CA 1.262 56.083 54.840 -0.032 0.000 0.745 330 L CB -0.649 41.343 42.059 -0.113 0.000 0.892 330 L HN 0.175 nan 8.230 nan 0.000 0.431 331 F N 0.388 120.338 119.950 -0.000 0.000 2.161 331 F HA -0.269 4.258 4.527 0.000 0.000 0.300 331 F C 2.685 178.485 175.800 -0.000 0.000 1.089 331 F CA 1.698 59.697 58.000 -0.000 0.000 1.282 331 F CB -0.343 38.657 39.000 -0.000 0.000 1.010 331 F HN 0.008 nan 8.300 nan 0.000 0.485 332 K N -0.013 120.497 120.400 0.182 0.000 2.057 332 K HA -0.196 4.124 4.320 0.000 0.000 0.207 332 K C 1.672 178.306 176.600 0.057 0.000 1.049 332 K CA 1.220 57.567 56.287 0.101 0.000 0.931 332 K CB -0.067 32.477 32.500 0.074 0.000 0.714 332 K HN 0.092 nan 8.250 nan 0.000 0.440 333 Q N 0.928 120.748 119.800 0.034 0.000 2.547 333 Q HA 0.026 4.366 4.340 0.000 0.000 0.217 333 Q C 0.510 176.508 176.000 -0.002 0.000 0.978 333 Q CA 0.434 56.242 55.803 0.008 0.000 0.962 333 Q CB -0.344 28.389 28.738 -0.008 0.000 0.990 333 Q HN 0.386 nan 8.270 nan 0.000 0.538 334 L N 0.290 121.518 121.223 0.009 0.000 2.470 334 L HA 0.485 4.825 4.340 0.000 0.000 0.243 334 L C -1.214 175.661 176.870 0.008 0.000 1.227 334 L CA -0.326 54.515 54.840 0.002 0.000 0.824 334 L CB -0.169 41.904 42.059 0.024 0.000 1.175 334 L HN 0.095 nan 8.230 nan 0.000 0.503 335 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