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 1gtw_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 0.000 176.138 176.300 -0.269 0.000 2.045 268 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 268 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 269 K N 0.837 121.002 120.400 -0.392 0.000 2.546 269 K HA 0.170 4.490 4.320 0.000 0.000 0.198 269 K C 0.641 176.886 176.600 -0.592 0.000 1.028 269 K CA 0.363 56.058 56.287 -0.988 0.000 1.150 269 K CB -0.039 32.039 32.500 -0.704 0.000 0.876 269 K HN 0.374 nan 8.250 nan 0.000 0.508 270 H N -2.528 116.388 119.070 -0.257 0.000 3.255 270 H HA 0.216 4.772 4.556 0.000 0.000 0.256 270 H C 0.328 175.664 175.328 0.014 0.000 1.049 270 H CA -0.163 55.845 56.048 -0.067 0.000 1.202 270 H CB 0.530 30.259 29.762 -0.054 0.000 1.497 270 H HN 0.006 nan 8.280 nan 0.000 0.503 271 S N 0.406 116.177 115.700 0.118 0.000 2.549 271 S HA -0.135 4.335 4.470 0.000 0.000 0.278 271 S C 1.388 176.079 174.600 0.151 0.000 1.344 271 S CA 0.234 58.506 58.200 0.121 0.000 1.025 271 S CB 0.500 63.766 63.200 0.110 0.000 0.851 271 S HN 0.404 nan 8.310 nan 0.000 0.530 272 D N 0.733 121.195 120.400 0.104 0.000 2.137 272 D HA -0.039 4.601 4.640 0.000 0.000 0.202 272 D C 1.911 178.259 176.300 0.081 0.000 0.970 272 D CA 0.937 54.986 54.000 0.082 0.000 0.837 272 D CB -0.087 40.745 40.800 0.053 0.000 0.981 272 D HN 0.640 nan 8.370 nan 0.000 0.475 273 E N -0.357 119.893 120.200 0.084 0.000 2.110 273 E HA -0.229 4.121 4.350 0.000 0.000 0.193 273 E C 1.933 178.586 176.600 0.089 0.000 0.988 273 E CA 0.832 57.274 56.400 0.070 0.000 0.804 273 E CB -0.409 29.331 29.700 0.067 0.000 0.745 273 E HN 0.460 nan 8.360 nan 0.000 0.458 274 Y N 1.758 122.063 120.300 0.007 0.000 2.097 274 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 274 Y C 2.172 178.068 175.900 -0.007 0.000 1.152 274 Y CA 2.441 60.542 58.100 0.002 0.000 1.136 274 Y CB -0.190 38.273 38.460 0.005 0.000 0.975 274 Y HN -0.060 nan 8.280 nan 0.000 0.498 275 K N 0.384 120.788 120.400 0.006 0.000 2.152 275 K HA -0.156 4.164 4.320 0.000 0.000 0.206 275 K C 2.030 178.551 176.600 -0.132 0.000 1.048 275 K CA 2.055 58.279 56.287 -0.106 0.000 0.933 275 K CB -0.518 32.002 32.500 0.034 0.000 0.721 275 K HN 0.648 nan 8.250 nan 0.000 0.447 276 I N -1.915 118.609 120.570 -0.077 0.000 2.716 276 I HA -0.080 4.090 4.170 0.000 0.000 0.259 276 I C 2.434 178.495 176.117 -0.093 0.000 1.172 276 I CA 0.771 62.032 61.300 -0.065 0.000 1.478 276 I CB -0.196 37.788 38.000 -0.027 0.000 1.104 276 I HN -0.036 nan 8.210 nan 0.000 0.439 277 R N 1.087 121.512 120.500 -0.125 0.000 2.073 277 R HA -0.048 4.292 4.340 0.000 0.000 0.229 277 R C 2.519 178.708 176.300 -0.185 0.000 1.120 277 R CA 0.954 56.977 56.100 -0.129 0.000 0.967 277 R CB -0.044 30.189 30.300 -0.112 0.000 0.862 277 R HN 0.231 nan 8.270 nan 0.000 0.436 278 R N 0.648 120.958 120.500 -0.317 0.000 2.081 278 R HA -0.139 4.201 4.340 0.000 0.000 0.235 278 R C 2.078 178.276 176.300 -0.171 0.000 1.131 278 R CA 1.558 57.475 56.100 -0.306 0.000 0.960 278 R CB -0.607 29.415 30.300 -0.462 0.000 0.856 278 R HN 0.290 nan 8.270 nan 0.000 0.436 279 E N 1.005 121.121 120.200 -0.141 0.000 2.077 279 E HA -0.146 4.204 4.350 0.000 0.000 0.193 279 E C 1.957 178.516 176.600 -0.068 0.000 0.989 279 E CA 1.435 57.782 56.400 -0.087 0.000 0.800 279 E CB -0.035 29.625 29.700 -0.067 0.000 0.746 279 E HN 0.202 nan 8.360 nan 0.000 0.452 280 R N 0.109 120.567 120.500 -0.069 0.000 2.081 280 R HA -0.079 4.261 4.340 0.000 0.000 0.235 280 R C 2.452 178.722 176.300 -0.049 0.000 1.131 280 R CA 1.369 57.439 56.100 -0.051 0.000 0.960 280 R CB -0.535 29.737 30.300 -0.046 0.000 0.856 280 R HN 0.341 nan 8.270 nan 0.000 0.436 281 N N 0.786 119.449 118.700 -0.062 0.000 2.188 281 N HA -0.139 4.601 4.740 0.000 0.000 0.184 281 N C 1.165 176.647 175.510 -0.047 0.000 1.018 281 N CA 0.981 53.999 53.050 -0.053 0.000 0.858 281 N CB 0.011 38.461 38.487 -0.062 0.000 0.989 281 N HN 0.192 nan 8.380 nan 0.000 0.426 282 N N 1.329 119.996 118.700 -0.055 0.000 2.166 282 N HA -0.093 4.647 4.740 0.000 0.000 0.186 282 N C 1.905 177.395 175.510 -0.034 0.000 1.019 282 N CA 0.702 53.725 53.050 -0.044 0.000 0.856 282 N CB -0.256 38.202 38.487 -0.049 0.000 0.993 282 N HN 0.421 nan 8.380 nan 0.000 0.426 283 I N 0.898 121.448 120.570 -0.034 0.000 2.252 283 I HA -0.184 3.986 4.170 0.000 0.000 0.245 283 I C 2.285 178.388 176.117 -0.023 0.000 1.102 283 I CA 0.828 62.112 61.300 -0.027 0.000 1.385 283 I CB -0.275 37.709 38.000 -0.026 0.000 1.064 283 I HN 0.047 nan 8.210 nan 0.000 0.414 284 A N 0.429 123.234 122.820 -0.025 0.000 1.930 284 A HA -0.122 4.198 4.320 0.000 0.000 0.217 284 A C 2.431 180.003 177.584 -0.019 0.000 1.175 284 A CA 1.438 53.462 52.037 -0.021 0.000 0.627 284 A CB -0.831 18.156 19.000 -0.022 0.000 0.815 284 A HN 0.232 nan 8.150 nan 0.000 0.443 285 V N 0.135 120.036 119.914 -0.021 0.000 2.295 285 V HA -0.262 3.858 4.120 0.000 0.000 0.246 285 V C 2.639 178.723 176.094 -0.017 0.000 1.049 285 V CA 2.207 64.495 62.300 -0.019 0.000 1.024 285 V CB -0.783 31.028 31.823 -0.020 0.000 0.648 285 V HN 0.525 nan 8.190 nan 0.000 0.447 286 R N -0.035 120.455 120.500 -0.018 0.000 2.096 286 R HA -0.180 4.160 4.340 0.000 0.000 0.235 286 R C 2.419 178.710 176.300 -0.015 0.000 1.127 286 R CA 1.522 57.612 56.100 -0.016 0.000 0.968 286 R CB -0.328 29.963 30.300 -0.016 0.000 0.861 286 R HN 0.483 nan 8.270 nan 0.000 0.440 287 K N 0.385 120.776 120.400 -0.015 0.000 2.057 287 K HA -0.108 4.212 4.320 0.000 0.000 0.206 287 K C 2.244 178.836 176.600 -0.014 0.000 1.050 287 K CA 1.573 57.851 56.287 -0.014 0.000 0.935 287 K CB -0.104 32.388 32.500 -0.014 0.000 0.715 287 K HN -0.023 nan 8.250 nan 0.000 0.439 288 S N 0.392 116.083 115.700 -0.014 0.000 2.368 288 S HA -0.097 4.373 4.470 0.000 0.000 0.225 288 S C 1.925 176.516 174.600 -0.014 0.000 1.030 288 S CA 1.126 59.318 58.200 -0.013 0.000 0.999 288 S CB -0.095 63.097 63.200 -0.013 0.000 0.844 288 S HN 0.356 nan 8.310 nan 0.000 0.459 289 R N 0.395 120.886 120.500 -0.014 0.000 2.115 289 R HA 0.027 4.367 4.340 0.000 0.000 0.226 289 R C 1.840 178.131 176.300 -0.016 0.000 1.100 289 R CA 1.304 57.396 56.100 -0.014 0.000 0.980 289 R CB -0.260 30.032 30.300 -0.013 0.000 0.875 289 R HN 0.383 nan 8.270 nan 0.000 0.445 290 D N 0.728 121.119 120.400 -0.015 0.000 2.117 290 D HA -0.169 4.471 4.640 0.000 0.000 0.197 290 D C 1.684 177.973 176.300 -0.019 0.000 0.987 290 D CA 1.147 55.138 54.000 -0.016 0.000 0.829 290 D CB -0.027 40.765 40.800 -0.014 0.000 0.961 290 D HN 0.145 nan 8.370 nan 0.000 0.460 291 K N 0.723 121.113 120.400 -0.017 0.000 2.026 291 K HA -0.119 4.201 4.320 0.000 0.000 0.208 291 K C 1.997 178.585 176.600 -0.021 0.000 1.048 291 K CA 1.380 57.656 56.287 -0.018 0.000 0.929 291 K CB -0.050 32.441 32.500 -0.015 0.000 0.713 291 K HN 0.013 nan 8.250 nan 0.000 0.439 292 A N 1.601 124.409 122.820 -0.020 0.000 1.877 292 A HA -0.159 4.161 4.320 0.000 0.000 0.216 292 A C 1.927 179.495 177.584 -0.026 0.000 1.186 292 A CA 1.689 53.713 52.037 -0.021 0.000 0.620 292 A CB -0.366 18.623 19.000 -0.017 0.000 0.822 292 A HN 0.345 nan 8.150 nan 0.000 0.443 293 K N -1.573 118.811 120.400 -0.026 0.000 2.148 293 K HA -0.110 4.210 4.320 0.000 0.000 0.204 293 K C 1.983 178.556 176.600 -0.045 0.000 1.050 293 K CA 1.503 57.771 56.287 -0.032 0.000 0.942 293 K CB -0.216 32.269 32.500 -0.026 0.000 0.724 293 K HN 0.464 nan 8.250 nan 0.000 0.446 294 M N 1.218 120.792 119.600 -0.043 0.000 2.123 294 M HA -0.100 4.380 4.480 0.000 0.000 0.263 294 M C 2.052 178.310 176.300 -0.069 0.000 1.069 294 M CA 1.467 56.733 55.300 -0.056 0.000 1.133 294 M CB -0.226 32.350 32.600 -0.039 0.000 1.356 294 M HN -0.067 nan 8.290 nan 0.000 0.415 295 R N -0.258 120.212 120.500 -0.050 0.000 2.103 295 R HA -0.241 4.099 4.340 0.000 0.000 0.242 295 R C 2.060 178.325 176.300 -0.059 0.000 1.142 295 R CA 2.171 58.244 56.100 -0.047 0.000 0.960 295 R CB -0.664 29.617 30.300 -0.031 0.000 0.858 295 R HN 0.557 nan 8.270 nan 0.000 0.439 296 N N 0.353 119.019 118.700 -0.057 0.000 2.120 296 N HA -0.193 4.547 4.740 0.000 0.000 0.188 296 N C 1.722 177.174 175.510 -0.096 0.000 1.024 296 N CA 1.213 54.228 53.050 -0.058 0.000 0.852 296 N CB -0.234 38.227 38.487 -0.044 0.000 1.003 296 N HN 0.229 nan 8.380 nan 0.000 0.424 297 L N 1.169 122.310 121.223 -0.137 0.000 2.046 297 L HA -0.052 4.288 4.340 0.000 0.000 0.208 297 L C 1.787 178.402 176.870 -0.425 0.000 1.077 297 L CA 1.738 56.422 54.840 -0.260 0.000 0.747 297 L CB -0.737 41.177 42.059 -0.242 0.000 0.896 297 L HN 0.267 nan 8.230 nan 0.000 0.432 298 E N -1.422 118.618 120.200 -0.266 0.000 2.110 298 E HA -0.188 4.162 4.350 0.000 0.000 0.193 298 E C 1.902 178.450 176.600 -0.087 0.000 0.988 298 E CA 1.651 57.940 56.400 -0.185 0.000 0.804 298 E CB -0.286 29.367 29.700 -0.079 0.000 0.745 298 E HN 0.514 nan 8.360 nan 0.000 0.458 299 T N 1.400 115.911 114.554 -0.072 0.000 2.821 299 T HA -0.154 4.196 4.350 0.000 0.000 0.267 299 T C 1.824 176.523 174.700 -0.002 0.000 1.046 299 T CA 1.092 63.177 62.100 -0.024 0.000 1.139 299 T CB -0.133 68.721 68.868 -0.024 0.000 0.871 299 T HN 0.198 nan 8.240 nan 0.000 0.454 300 Q N 0.090 119.875 119.800 -0.025 0.000 2.170 300 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 300 Q C 2.063 178.144 176.000 0.136 0.000 0.976 300 Q CA 1.313 57.135 55.803 0.032 0.000 0.858 300 Q CB -0.249 28.498 28.738 0.016 0.000 0.907 300 Q HN 0.735 nan 8.270 nan 0.000 0.433 301 H N -0.109 118.961 119.070 -0.001 0.000 2.395 301 H HA -0.057 4.499 4.556 0.000 0.000 0.299 301 H C 2.061 177.389 175.328 -0.001 0.000 1.070 301 H CA 0.741 56.789 56.048 -0.001 0.000 1.356 301 H CB 0.283 30.045 29.762 -0.001 0.000 1.401 301 H HN -0.038 nan 8.280 nan 0.000 0.524 302 K N 1.153 121.631 120.400 0.130 0.000 2.097 302 K HA -0.098 4.222 4.320 0.000 0.000 0.206 302 K C 1.998 178.627 176.600 0.047 0.000 1.049 302 K CA 0.849 57.176 56.287 0.068 0.000 0.933 302 K CB -0.439 32.086 32.500 0.042 0.000 0.717 302 K HN 0.041 nan 8.250 nan 0.000 0.442 303 V N 0.951 120.893 119.914 0.048 0.000 2.343 303 V HA -0.220 3.900 4.120 0.000 0.000 0.247 303 V C 2.238 178.350 176.094 0.030 0.000 1.051 303 V CA 1.688 64.008 62.300 0.033 0.000 1.036 303 V CB -0.403 31.438 31.823 0.030 0.000 0.654 303 V HN 0.275 nan 8.190 nan 0.000 0.451 304 L N -0.150 121.096 121.223 0.039 0.000 2.093 304 L HA -0.186 4.154 4.340 0.000 0.000 0.208 304 L C 2.616 179.492 176.870 0.009 0.000 1.085 304 L CA 1.955 56.807 54.840 0.020 0.000 0.755 304 L CB -0.557 41.509 42.059 0.011 0.000 0.904 304 L HN 0.446 nan 8.230 nan 0.000 0.435 305 E N 0.770 120.979 120.200 0.015 0.000 2.072 305 E HA -0.205 4.145 4.350 0.000 0.000 0.191 305 E C 2.331 178.936 176.600 0.008 0.000 0.985 305 E CA 1.003 57.407 56.400 0.008 0.000 0.801 305 E CB 0.011 29.720 29.700 0.015 0.000 0.750 305 E HN 0.474 nan 8.360 nan 0.000 0.452 306 L N 0.481 121.712 121.223 0.013 0.000 2.217 306 L HA -0.097 4.243 4.340 0.000 0.000 0.211 306 L C 2.507 179.382 176.870 0.008 0.000 1.107 306 L CA 1.147 55.993 54.840 0.010 0.000 0.783 306 L CB -0.213 41.853 42.059 0.012 0.000 0.919 306 L HN 0.175 nan 8.230 nan 0.000 0.442 307 T N -0.236 114.323 114.554 0.008 0.000 2.812 307 T HA -0.082 4.268 4.350 0.000 0.000 0.264 307 T C 2.037 176.739 174.700 0.003 0.000 1.042 307 T CA 1.181 63.285 62.100 0.006 0.000 1.140 307 T CB -0.090 68.782 68.868 0.007 0.000 0.870 307 T HN 0.419 nan 8.240 nan 0.000 0.445 308 A N 1.454 124.275 122.820 0.001 0.000 1.930 308 A HA -0.090 4.230 4.320 0.000 0.000 0.217 308 A C 2.185 179.769 177.584 -0.000 0.000 1.175 308 A CA 1.883 53.919 52.037 -0.001 0.000 0.627 308 A CB -0.517 18.480 19.000 -0.004 0.000 0.815 308 A HN 0.461 nan 8.150 nan 0.000 0.443 309 E N 0.714 120.914 120.200 0.001 0.000 2.106 309 E HA -0.176 4.174 4.350 0.000 0.000 0.192 309 E C 1.907 178.508 176.600 0.002 0.000 0.984 309 E CA 1.464 57.865 56.400 0.002 0.000 0.806 309 E CB -0.409 29.293 29.700 0.003 0.000 0.750 309 E HN 0.660 nan 8.360 nan 0.000 0.458 310 N N 0.301 119.002 118.700 0.003 0.000 2.120 310 N HA -0.198 4.542 4.740 0.000 0.000 0.188 310 N C 1.506 177.018 175.510 0.002 0.000 1.024 310 N CA 1.485 54.536 53.050 0.003 0.000 0.852 310 N CB -0.022 38.467 38.487 0.003 0.000 1.003 310 N HN 0.296 nan 8.380 nan 0.000 0.424 311 E N 0.373 120.574 120.200 0.002 0.000 2.150 311 E HA -0.166 4.184 4.350 0.000 0.000 0.193 311 E C 2.187 178.788 176.600 0.001 0.000 0.985 311 E CA 0.581 56.982 56.400 0.001 0.000 0.814 311 E CB -0.047 29.654 29.700 0.001 0.000 0.752 311 E HN 0.335 nan 8.360 nan 0.000 0.466 312 R N 0.962 121.462 120.500 0.001 0.000 2.066 312 R HA -0.117 4.223 4.340 0.000 0.000 0.232 312 R C 2.288 178.589 176.300 0.001 0.000 1.131 312 R CA 0.992 57.093 56.100 0.001 0.000 0.955 312 R CB -0.183 30.117 30.300 0.000 0.000 0.851 312 R HN 0.150 nan 8.270 nan 0.000 0.432 313 L N 0.694 121.918 121.223 0.002 0.000 2.046 313 L HA -0.201 4.139 4.340 0.000 0.000 0.208 313 L C 2.737 179.608 176.870 0.002 0.000 1.077 313 L CA 1.483 56.324 54.840 0.002 0.000 0.747 313 L CB -0.441 41.619 42.059 0.002 0.000 0.896 313 L HN 0.348 nan 8.230 nan 0.000 0.432 314 Q N -0.018 119.784 119.800 0.002 0.000 2.096 314 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 314 Q C 2.252 178.253 176.000 0.002 0.000 0.982 314 Q CA 1.543 57.347 55.803 0.002 0.000 0.850 314 Q CB -0.075 28.665 28.738 0.002 0.000 0.901 314 Q HN 0.469 nan 8.270 nan 0.000 0.422 315 K N 0.486 120.887 120.400 0.002 0.000 2.097 315 K HA -0.177 4.143 4.320 0.000 0.000 0.206 315 K C 2.073 178.675 176.600 0.003 0.000 1.049 315 K CA 1.082 57.371 56.287 0.002 0.000 0.933 315 K CB -0.037 32.464 32.500 0.002 0.000 0.717 315 K HN -0.098 nan 8.250 nan 0.000 0.442 316 K N 1.176 121.578 120.400 0.003 0.000 2.026 316 K HA -0.093 4.227 4.320 0.000 0.000 0.208 316 K C 1.820 178.422 176.600 0.004 0.000 1.048 316 K CA 1.124 57.413 56.287 0.003 0.000 0.929 316 K CB -0.367 32.135 32.500 0.003 0.000 0.713 316 K HN -0.106 nan 8.250 nan 0.000 0.439 317 V N 0.984 120.900 119.914 0.003 0.000 2.343 317 V HA -0.214 3.906 4.120 0.000 0.000 0.247 317 V C 2.342 178.439 176.094 0.004 0.000 1.051 317 V CA 2.205 64.508 62.300 0.004 0.000 1.036 317 V CB -0.552 31.273 31.823 0.003 0.000 0.654 317 V HN 0.454 nan 8.190 nan 0.000 0.451 318 E N 0.116 120.319 120.200 0.004 0.000 2.051 318 E HA -0.237 4.113 4.350 0.000 0.000 0.192 318 E C 2.278 178.882 176.600 0.006 0.000 0.991 318 E CA 1.555 57.958 56.400 0.005 0.000 0.799 318 E CB -0.437 29.265 29.700 0.004 0.000 0.748 318 E HN 0.539 nan 8.360 nan 0.000 0.449 319 Q N 0.312 120.115 119.800 0.005 0.000 2.050 319 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 319 Q C 2.341 178.346 176.000 0.008 0.000 0.980 319 Q CA 1.574 57.381 55.803 0.006 0.000 0.840 319 Q CB -0.357 28.384 28.738 0.005 0.000 0.898 319 Q HN 0.445 nan 8.270 nan 0.000 0.424 320 L N 0.410 121.638 121.223 0.008 0.000 2.083 320 L HA -0.156 4.184 4.340 0.000 0.000 0.209 320 L C 2.593 179.470 176.870 0.011 0.000 1.083 320 L CA 1.104 55.950 54.840 0.009 0.000 0.752 320 L CB -0.344 41.720 42.059 0.008 0.000 0.899 320 L HN 0.134 nan 8.230 nan 0.000 0.433 321 S N -0.315 115.391 115.700 0.009 0.000 2.368 321 S HA -0.153 4.317 4.470 0.000 0.000 0.225 321 S C 2.018 176.625 174.600 0.012 0.000 1.030 321 S CA 1.159 59.365 58.200 0.010 0.000 0.999 321 S CB -0.186 63.018 63.200 0.007 0.000 0.844 321 S HN 0.386 nan 8.310 nan 0.000 0.459 322 R N 0.909 121.415 120.500 0.011 0.000 2.115 322 R HA -0.032 4.308 4.340 0.000 0.000 0.230 322 R C 2.432 178.742 176.300 0.016 0.000 1.111 322 R CA 1.151 57.258 56.100 0.012 0.000 0.976 322 R CB -0.202 30.104 30.300 0.010 0.000 0.870 322 R HN 0.522 nan 8.270 nan 0.000 0.445 323 E N 0.856 121.066 120.200 0.017 0.000 2.047 323 E HA -0.202 4.148 4.350 0.000 0.000 0.191 323 E C 1.892 178.510 176.600 0.030 0.000 0.987 323 E CA 0.871 57.284 56.400 0.021 0.000 0.799 323 E CB 0.048 29.759 29.700 0.019 0.000 0.752 323 E HN 0.095 nan 8.360 nan 0.000 0.449 324 L N 0.612 121.852 121.223 0.028 0.000 2.046 324 L HA -0.138 4.202 4.340 0.000 0.000 0.208 324 L C 2.428 179.322 176.870 0.040 0.000 1.077 324 L CA 2.048 56.908 54.840 0.034 0.000 0.747 324 L CB -0.881 41.191 42.059 0.022 0.000 0.896 324 L HN 0.061 nan 8.230 nan 0.000 0.432 325 S N -1.620 114.098 115.700 0.030 0.000 2.370 325 S HA -0.212 4.258 4.470 0.000 0.000 0.226 325 S C 1.918 176.541 174.600 0.039 0.000 1.033 325 S CA 1.939 60.158 58.200 0.031 0.000 1.011 325 S CB -0.426 62.786 63.200 0.021 0.000 0.852 325 S HN 0.667 nan 8.310 nan 0.000 0.457 326 T N 2.447 117.022 114.554 0.034 0.000 2.746 326 T HA -0.055 4.295 4.350 0.000 0.000 0.267 326 T C 1.679 176.408 174.700 0.047 0.000 1.039 326 T CA 1.387 63.506 62.100 0.031 0.000 1.142 326 T CB -0.458 68.422 68.868 0.020 0.000 0.866 326 T HN 0.295 nan 8.240 nan 0.000 0.444 327 L N 1.164 122.429 121.223 0.070 0.000 2.046 327 L HA 0.033 4.373 4.340 0.000 0.000 0.208 327 L C 2.433 179.436 176.870 0.221 0.000 1.077 327 L CA 1.680 56.595 54.840 0.126 0.000 0.747 327 L CB -0.462 41.688 42.059 0.150 0.000 0.896 327 L HN 0.061 nan 8.230 nan 0.000 0.432 328 R N -0.653 119.946 120.500 0.166 0.000 2.096 328 R HA -0.188 4.152 4.340 0.000 0.000 0.235 328 R C 2.147 178.539 176.300 0.153 0.000 1.127 328 R CA 1.488 57.688 56.100 0.167 0.000 0.968 328 R CB -0.531 29.815 30.300 0.078 0.000 0.861 328 R HN 0.495 nan 8.270 nan 0.000 0.440 329 N N 0.816 119.572 118.700 0.093 0.000 2.120 329 N HA -0.136 4.604 4.740 0.000 0.000 0.188 329 N C 1.647 177.190 175.510 0.055 0.000 1.024 329 N CA 1.155 54.242 53.050 0.062 0.000 0.852 329 N CB -0.101 38.407 38.487 0.035 0.000 1.003 329 N HN 0.105 nan 8.380 nan 0.000 0.424 330 L N -0.870 120.373 121.223 0.034 0.000 1.989 330 L HA -0.195 4.145 4.340 0.000 0.000 0.211 330 L C 1.997 178.825 176.870 -0.070 0.000 1.071 330 L CA 1.392 56.199 54.840 -0.055 0.000 0.749 330 L CB -0.705 41.270 42.059 -0.140 0.000 0.890 330 L HN 0.190 nan 8.230 nan 0.000 0.431 331 F N 0.308 120.257 119.950 -0.000 0.000 2.095 331 F HA -0.268 4.259 4.527 0.000 0.000 0.298 331 F C 2.696 178.496 175.800 -0.000 0.000 1.104 331 F CA 1.719 59.719 58.000 -0.000 0.000 1.232 331 F CB -0.319 38.681 39.000 -0.000 0.000 0.987 331 F HN -0.001 nan 8.300 nan 0.000 0.475 332 K N -0.008 120.506 120.400 0.191 0.000 2.281 332 K HA -0.196 4.124 4.320 0.000 0.000 0.203 332 K C 1.488 178.125 176.600 0.062 0.000 1.046 332 K CA 1.083 57.434 56.287 0.105 0.000 0.938 332 K CB 0.010 32.556 32.500 0.076 0.000 0.737 332 K HN 0.192 nan 8.250 nan 0.000 0.458 333 Q N 0.570 120.394 119.800 0.040 0.000 2.403 333 Q HA 0.118 4.458 4.340 0.000 0.000 0.203 333 Q C 0.621 176.624 176.000 0.005 0.000 0.932 333 Q CA 0.167 55.978 55.803 0.013 0.000 0.945 333 Q CB 0.025 28.760 28.738 -0.005 0.000 1.045 333 Q HN 0.349 nan 8.270 nan 0.000 0.511 334 L N 0.696 121.929 121.223 0.016 0.000 2.444 334 L HA 0.376 4.716 4.340 0.000 0.000 0.251 334 L C -1.257 175.622 176.870 0.015 0.000 1.247 334 L CA -0.126 54.720 54.840 0.011 0.000 0.825 334 L CB -0.486 41.596 42.059 0.038 0.000 1.129 334 L HN 0.090 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