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 1h88_1_B DATA FIRST_RESID 266 DATA SEQUENCE TVDKHSDEYK IRRERNNIAV RKSRDKAKMR NLETQHKVLE LTAENERLQK DATA SEQUENCE KVEQLSRELS TLRNLFKQLP E 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 266 T HA 0.000 nan 4.350 nan 0.000 0.000 266 T C 0.000 174.703 174.700 0.006 0.000 0.000 266 T CA 0.000 62.103 62.100 0.004 0.000 0.000 266 T CB 0.000 68.872 68.868 0.006 0.000 0.000 267 V N 0.713 120.629 119.914 0.004 0.000 3.141 267 V HA 0.680 4.800 4.120 0.000 0.000 0.312 267 V C -1.137 174.948 176.094 -0.014 0.000 1.157 267 V CA -1.169 61.134 62.300 0.005 0.000 1.041 267 V CB 2.110 33.947 31.823 0.023 0.000 1.071 267 V HN 0.476 nan 8.190 nan 0.000 0.441 268 D N 1.003 121.397 120.400 -0.011 0.000 2.249 268 D HA 0.266 4.906 4.640 0.000 0.000 0.246 268 D C 0.355 176.584 176.300 -0.119 0.000 1.114 268 D CA -0.345 53.649 54.000 -0.011 0.000 0.854 268 D CB 1.594 42.406 40.800 0.019 0.000 1.132 268 D HN 0.494 nan 8.370 nan 0.000 0.461 269 K N 2.032 122.311 120.400 -0.200 0.000 2.426 269 K HA -0.021 4.299 4.320 0.000 0.000 0.193 269 K C 0.654 176.892 176.600 -0.603 0.000 1.028 269 K CA 0.353 56.216 56.287 -0.707 0.000 1.047 269 K CB 0.341 32.448 32.500 -0.656 0.000 0.821 269 K HN 0.462 nan 8.250 nan 0.000 0.513 270 H N -0.572 118.368 119.070 -0.217 0.000 2.575 270 H HA 0.103 4.659 4.556 0.000 0.000 0.267 270 H C 0.682 175.999 175.328 -0.018 0.000 0.966 270 H CA -0.206 55.789 56.048 -0.088 0.000 1.165 270 H CB 0.247 29.974 29.762 -0.058 0.000 1.433 270 H HN -0.043 nan 8.280 nan 0.000 0.544 271 S N 0.395 116.149 115.700 0.090 0.000 2.549 271 S HA -0.139 4.331 4.470 0.000 0.000 0.278 271 S C 1.325 176.011 174.600 0.143 0.000 1.344 271 S CA 0.066 58.332 58.200 0.110 0.000 1.025 271 S CB 0.488 63.756 63.200 0.114 0.000 0.851 271 S HN 0.461 nan 8.310 nan 0.000 0.530 272 D N 0.644 121.107 120.400 0.105 0.000 2.346 272 D HA 0.081 4.721 4.640 0.000 0.000 0.206 272 D C 1.776 178.126 176.300 0.083 0.000 1.001 272 D CA 0.618 54.671 54.000 0.089 0.000 0.871 272 D CB 0.075 40.910 40.800 0.058 0.000 0.943 272 D HN 0.730 nan 8.370 nan 0.000 0.518 273 E N -0.953 119.303 120.200 0.093 0.000 2.076 273 E HA -0.189 4.161 4.350 0.000 0.000 0.190 273 E C 1.678 178.332 176.600 0.090 0.000 0.979 273 E CA 0.365 56.809 56.400 0.073 0.000 0.807 273 E CB -0.109 29.631 29.700 0.067 0.000 0.761 273 E HN 0.403 nan 8.360 nan 0.000 0.454 274 Y N 2.166 122.471 120.300 0.007 0.000 2.128 274 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 274 Y C 2.318 178.215 175.900 -0.004 0.000 1.154 274 Y CA 2.481 60.581 58.100 0.001 0.000 1.149 274 Y CB -0.258 38.203 38.460 0.000 0.000 0.976 274 Y HN -0.085 nan 8.280 nan 0.000 0.505 275 K N -0.060 120.396 120.400 0.093 0.000 2.059 275 K HA -0.273 4.047 4.320 0.000 0.000 0.212 275 K C 2.054 178.597 176.600 -0.096 0.000 1.050 275 K CA 2.189 58.470 56.287 -0.010 0.000 0.927 275 K CB -0.573 31.970 32.500 0.072 0.000 0.714 275 K HN 0.477 nan 8.250 nan 0.000 0.447 276 I N 1.434 121.970 120.570 -0.056 0.000 2.353 276 I HA -0.179 3.991 4.170 0.000 0.000 0.248 276 I C 2.438 178.499 176.117 -0.093 0.000 1.119 276 I CA 1.036 62.301 61.300 -0.057 0.000 1.417 276 I CB -0.402 37.584 38.000 -0.024 0.000 1.078 276 I HN 0.170 nan 8.210 nan 0.000 0.421 277 R N 0.686 121.114 120.500 -0.120 0.000 2.083 277 R HA -0.172 4.169 4.340 0.000 0.000 0.237 277 R C 2.242 178.429 176.300 -0.189 0.000 1.137 277 R CA 1.265 57.286 56.100 -0.132 0.000 0.951 277 R CB -0.368 29.859 30.300 -0.123 0.000 0.851 277 R HN 0.245 nan 8.270 nan 0.000 0.434 278 R N 0.991 121.296 120.500 -0.326 0.000 2.083 278 R HA -0.144 4.196 4.340 0.000 0.000 0.237 278 R C 2.178 178.374 176.300 -0.172 0.000 1.137 278 R CA 1.731 57.639 56.100 -0.321 0.000 0.951 278 R CB -0.800 29.220 30.300 -0.466 0.000 0.851 278 R HN 0.519 nan 8.270 nan 0.000 0.434 279 E N 0.563 120.680 120.200 -0.138 0.000 2.153 279 E HA -0.164 4.186 4.350 0.000 0.000 0.194 279 E C 1.981 178.541 176.600 -0.067 0.000 0.988 279 E CA 0.826 57.176 56.400 -0.083 0.000 0.811 279 E CB 0.132 29.796 29.700 -0.061 0.000 0.746 279 E HN 0.242 nan 8.360 nan 0.000 0.466 280 R N 0.458 120.915 120.500 -0.071 0.000 2.070 280 R HA -0.118 4.222 4.340 0.000 0.000 0.233 280 R C 2.520 178.789 176.300 -0.051 0.000 1.137 280 R CA 1.436 57.505 56.100 -0.053 0.000 0.945 280 R CB -0.523 29.747 30.300 -0.050 0.000 0.845 280 R HN 0.249 nan 8.270 nan 0.000 0.430 281 N N 0.995 119.656 118.700 -0.065 0.000 2.084 281 N HA -0.171 4.570 4.740 0.000 0.000 0.190 281 N C 1.321 176.802 175.510 -0.048 0.000 1.030 281 N CA 1.442 54.459 53.050 -0.055 0.000 0.849 281 N CB -0.199 38.248 38.487 -0.066 0.000 1.012 281 N HN 0.155 nan 8.380 nan 0.000 0.423 282 N N 1.396 120.062 118.700 -0.057 0.000 2.061 282 N HA -0.143 4.597 4.740 0.000 0.000 0.193 282 N C 1.965 177.456 175.510 -0.032 0.000 1.030 282 N CA 0.952 53.975 53.050 -0.044 0.000 0.856 282 N CB -0.523 37.935 38.487 -0.047 0.000 1.023 282 N HN 0.422 nan 8.380 nan 0.000 0.424 283 I N 0.782 121.332 120.570 -0.033 0.000 2.286 283 I HA -0.237 3.933 4.170 0.000 0.000 0.248 283 I C 2.250 178.354 176.117 -0.022 0.000 1.115 283 I CA 0.966 62.251 61.300 -0.025 0.000 1.392 283 I CB -0.313 37.672 38.000 -0.024 0.000 1.065 283 I HN 0.088 nan 8.210 nan 0.000 0.418 284 A N 0.545 123.350 122.820 -0.024 0.000 1.877 284 A HA -0.139 4.181 4.320 0.000 0.000 0.216 284 A C 2.415 179.989 177.584 -0.017 0.000 1.186 284 A CA 1.612 53.637 52.037 -0.020 0.000 0.620 284 A CB -0.930 18.057 19.000 -0.022 0.000 0.822 284 A HN 0.231 nan 8.150 nan 0.000 0.443 285 V N 0.130 120.032 119.914 -0.019 0.000 2.332 285 V HA -0.282 3.838 4.120 0.000 0.000 0.248 285 V C 2.614 178.700 176.094 -0.013 0.000 1.055 285 V CA 2.204 64.494 62.300 -0.016 0.000 1.038 285 V CB -0.863 30.950 31.823 -0.017 0.000 0.651 285 V HN 0.503 nan 8.190 nan 0.000 0.450 286 R N -0.161 120.330 120.500 -0.015 0.000 2.105 286 R HA -0.211 4.129 4.340 0.000 0.000 0.239 286 R C 2.458 178.752 176.300 -0.011 0.000 1.135 286 R CA 1.751 57.844 56.100 -0.012 0.000 0.967 286 R CB -0.290 30.003 30.300 -0.013 0.000 0.861 286 R HN 0.495 nan 8.270 nan 0.000 0.442 287 K N -0.039 120.354 120.400 -0.011 0.000 2.025 287 K HA -0.105 4.215 4.320 0.000 0.000 0.207 287 K C 2.235 178.830 176.600 -0.008 0.000 1.049 287 K CA 1.534 57.815 56.287 -0.010 0.000 0.933 287 K CB -0.139 32.355 32.500 -0.010 0.000 0.714 287 K HN -0.038 nan 8.250 nan 0.000 0.438 288 S N 0.404 116.099 115.700 -0.009 0.000 2.359 288 S HA -0.136 4.334 4.470 0.000 0.000 0.224 288 S C 1.935 176.531 174.600 -0.006 0.000 1.035 288 S CA 1.321 59.517 58.200 -0.007 0.000 1.018 288 S CB -0.111 63.085 63.200 -0.007 0.000 0.876 288 S HN 0.324 nan 8.310 nan 0.000 0.448 289 R N 0.558 121.054 120.500 -0.006 0.000 2.092 289 R HA -0.014 4.326 4.340 0.000 0.000 0.231 289 R C 2.171 178.468 176.300 -0.005 0.000 1.119 289 R CA 1.419 57.516 56.100 -0.005 0.000 0.970 289 R CB -0.382 29.914 30.300 -0.006 0.000 0.864 289 R HN 0.470 nan 8.270 nan 0.000 0.440 290 D N 0.792 121.188 120.400 -0.006 0.000 2.084 290 D HA -0.181 4.459 4.640 0.000 0.000 0.194 290 D C 1.770 178.067 176.300 -0.005 0.000 0.990 290 D CA 1.145 55.141 54.000 -0.006 0.000 0.826 290 D CB 0.041 40.837 40.800 -0.007 0.000 0.971 290 D HN 0.095 nan 8.370 nan 0.000 0.453 291 K N 0.777 121.173 120.400 -0.005 0.000 2.052 291 K HA -0.248 4.073 4.320 0.000 0.000 0.215 291 K C 2.051 178.650 176.600 -0.002 0.000 1.053 291 K CA 1.817 58.101 56.287 -0.004 0.000 0.934 291 K CB -0.178 32.320 32.500 -0.004 0.000 0.717 291 K HN 0.029 nan 8.250 nan 0.000 0.450 292 A N 1.223 124.042 122.820 -0.002 0.000 1.851 292 A HA -0.238 4.082 4.320 0.000 0.000 0.216 292 A C 2.083 179.667 177.584 0.000 0.000 1.195 292 A CA 2.222 54.258 52.037 -0.001 0.000 0.622 292 A CB -0.681 18.319 19.000 -0.001 0.000 0.831 292 A HN 0.360 nan 8.150 nan 0.000 0.444 293 K N -1.000 119.399 120.400 -0.001 0.000 2.113 293 K HA -0.199 4.122 4.320 0.000 0.000 0.208 293 K C 1.943 178.542 176.600 -0.001 0.000 1.047 293 K CA 2.150 58.437 56.287 -0.001 0.000 0.928 293 K CB -0.399 32.099 32.500 -0.003 0.000 0.716 293 K HN 0.501 nan 8.250 nan 0.000 0.446 294 M N 0.121 119.720 119.600 -0.003 0.000 2.077 294 M HA -0.106 4.374 4.480 0.000 0.000 0.261 294 M C 2.080 178.380 176.300 0.001 0.000 1.070 294 M CA 1.647 56.945 55.300 -0.004 0.000 1.125 294 M CB -0.294 32.303 32.600 -0.005 0.000 1.339 294 M HN 0.102 nan 8.290 nan 0.000 0.409 295 R N -0.014 120.488 120.500 0.003 0.000 2.088 295 R HA -0.228 4.112 4.340 0.000 0.000 0.232 295 R C 2.247 178.555 176.300 0.012 0.000 1.136 295 R CA 2.344 58.448 56.100 0.008 0.000 0.926 295 R CB -0.983 29.321 30.300 0.006 0.000 0.837 295 R HN 0.718 nan 8.270 nan 0.000 0.429 296 N N -0.052 118.653 118.700 0.009 0.000 2.182 296 N HA -0.221 4.519 4.740 0.000 0.000 0.192 296 N C 1.794 177.315 175.510 0.018 0.000 1.007 296 N CA 0.964 54.021 53.050 0.012 0.000 0.873 296 N CB 0.019 38.510 38.487 0.008 0.000 0.998 296 N HN 0.227 nan 8.380 nan 0.000 0.436 297 L N 1.526 122.758 121.223 0.015 0.000 2.007 297 L HA -0.094 4.247 4.340 0.000 0.000 0.205 297 L C 1.975 178.868 176.870 0.038 0.000 1.073 297 L CA 1.756 56.607 54.840 0.018 0.000 0.744 297 L CB -1.169 40.890 42.059 0.001 0.000 0.898 297 L HN 0.260 nan 8.230 nan 0.000 0.435 298 E N -0.969 119.250 120.200 0.031 0.000 2.147 298 E HA -0.239 4.111 4.350 0.000 0.000 0.199 298 E C 1.876 178.521 176.600 0.076 0.000 1.005 298 E CA 1.935 58.367 56.400 0.054 0.000 0.810 298 E CB -0.094 29.627 29.700 0.034 0.000 0.736 298 E HN 0.504 nan 8.360 nan 0.000 0.460 299 T N 0.687 115.270 114.554 0.048 0.000 2.701 299 T HA -0.222 4.128 4.350 0.000 0.000 0.263 299 T C 1.896 176.623 174.700 0.045 0.000 1.040 299 T CA 1.404 63.527 62.100 0.038 0.000 1.147 299 T CB -0.241 68.640 68.868 0.023 0.000 0.865 299 T HN 0.193 nan 8.240 nan 0.000 0.426 300 Q N -0.214 119.616 119.800 0.050 0.000 2.217 300 Q HA -0.238 4.102 4.340 0.000 0.000 0.209 300 Q C 2.135 178.182 176.000 0.079 0.000 0.988 300 Q CA 1.592 57.425 55.803 0.051 0.000 0.878 300 Q CB -0.136 28.631 28.738 0.048 0.000 0.909 300 Q HN 0.690 nan 8.270 nan 0.000 0.424 301 H N -0.487 118.582 119.070 -0.001 0.000 2.372 301 H HA -0.086 4.470 4.556 0.000 0.000 0.301 301 H C 1.968 177.296 175.328 -0.001 0.000 1.065 301 H CA 1.526 57.574 56.048 -0.001 0.000 1.364 301 H CB 0.354 30.115 29.762 -0.001 0.000 1.406 301 H HN 0.034 nan 8.280 nan 0.000 0.521 302 K N 0.918 121.313 120.400 -0.009 0.000 2.147 302 K HA -0.071 4.249 4.320 0.000 0.000 0.205 302 K C 2.125 178.676 176.600 -0.081 0.000 1.049 302 K CA 1.223 57.471 56.287 -0.066 0.000 0.936 302 K CB -0.669 31.831 32.500 0.001 0.000 0.722 302 K HN 0.127 nan 8.250 nan 0.000 0.446 303 V N 1.027 120.913 119.914 -0.047 0.000 2.490 303 V HA -0.218 3.902 4.120 0.000 0.000 0.250 303 V C 2.193 178.250 176.094 -0.062 0.000 1.061 303 V CA 1.641 63.916 62.300 -0.040 0.000 1.064 303 V CB -0.359 31.453 31.823 -0.017 0.000 0.670 303 V HN 0.294 nan 8.190 nan 0.000 0.461 304 L N 0.194 121.360 121.223 -0.095 0.000 2.007 304 L HA -0.168 4.172 4.340 0.000 0.000 0.205 304 L C 2.717 179.510 176.870 -0.128 0.000 1.073 304 L CA 2.167 56.945 54.840 -0.102 0.000 0.744 304 L CB -1.020 40.972 42.059 -0.111 0.000 0.898 304 L HN 0.515 nan 8.230 nan 0.000 0.435 305 E N 0.955 121.027 120.200 -0.213 0.000 2.085 305 E HA -0.246 4.104 4.350 0.000 0.000 0.194 305 E C 2.259 178.801 176.600 -0.096 0.000 0.994 305 E CA 1.326 57.624 56.400 -0.170 0.000 0.801 305 E CB -0.510 29.056 29.700 -0.223 0.000 0.743 305 E HN 0.447 nan 8.360 nan 0.000 0.453 306 L N 0.974 122.147 121.223 -0.083 0.000 2.012 306 L HA -0.158 4.182 4.340 0.000 0.000 0.210 306 L C 2.700 179.545 176.870 -0.041 0.000 1.073 306 L CA 1.847 56.657 54.840 -0.050 0.000 0.748 306 L CB -0.791 41.244 42.059 -0.039 0.000 0.891 306 L HN 0.295 nan 8.230 nan 0.000 0.431 307 T N -0.111 114.417 114.554 -0.043 0.000 2.759 307 T HA -0.209 4.141 4.350 0.000 0.000 0.269 307 T C 1.943 176.625 174.700 -0.030 0.000 1.042 307 T CA 1.374 63.454 62.100 -0.032 0.000 1.140 307 T CB -0.196 68.654 68.868 -0.031 0.000 0.864 307 T HN 0.479 nan 8.240 nan 0.000 0.455 308 A N 1.463 124.260 122.820 -0.039 0.000 1.845 308 A HA -0.118 4.202 4.320 0.000 0.000 0.215 308 A C 2.196 179.765 177.584 -0.026 0.000 1.195 308 A CA 2.060 54.078 52.037 -0.032 0.000 0.616 308 A CB -0.775 18.201 19.000 -0.040 0.000 0.832 308 A HN 0.486 nan 8.150 nan 0.000 0.443 309 E N 0.800 120.982 120.200 -0.030 0.000 2.049 309 E HA -0.230 4.120 4.350 0.000 0.000 0.198 309 E C 1.757 178.347 176.600 -0.017 0.000 1.007 309 E CA 2.236 58.622 56.400 -0.022 0.000 0.809 309 E CB -0.671 29.014 29.700 -0.024 0.000 0.749 309 E HN 0.732 nan 8.360 nan 0.000 0.450 310 N N -0.401 118.288 118.700 -0.018 0.000 2.137 310 N HA -0.231 4.509 4.740 0.000 0.000 0.190 310 N C 1.749 177.252 175.510 -0.012 0.000 1.017 310 N CA 1.114 54.156 53.050 -0.014 0.000 0.859 310 N CB -0.214 38.264 38.487 -0.015 0.000 1.002 310 N HN 0.206 nan 8.380 nan 0.000 0.428 311 E N 1.801 121.993 120.200 -0.013 0.000 2.077 311 E HA -0.153 4.197 4.350 0.000 0.000 0.193 311 E C 1.955 178.550 176.600 -0.009 0.000 0.989 311 E CA 1.150 57.543 56.400 -0.010 0.000 0.800 311 E CB -0.065 29.628 29.700 -0.011 0.000 0.746 311 E HN 0.165 nan 8.360 nan 0.000 0.452 312 R N -0.221 120.273 120.500 -0.010 0.000 2.073 312 R HA -0.103 4.237 4.340 0.000 0.000 0.234 312 R C 2.478 178.774 176.300 -0.007 0.000 1.134 312 R CA 1.586 57.681 56.100 -0.008 0.000 0.952 312 R CB -0.385 29.910 30.300 -0.009 0.000 0.850 312 R HN 0.279 nan 8.270 nan 0.000 0.433 313 L N 0.546 121.764 121.223 -0.007 0.000 2.046 313 L HA -0.220 4.120 4.340 0.000 0.000 0.208 313 L C 2.744 179.611 176.870 -0.005 0.000 1.077 313 L CA 1.328 56.164 54.840 -0.006 0.000 0.747 313 L CB -0.534 41.521 42.059 -0.007 0.000 0.896 313 L HN 0.262 nan 8.230 nan 0.000 0.432 314 Q N 0.919 120.716 119.800 -0.006 0.000 2.112 314 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 314 Q C 2.043 178.041 176.000 -0.004 0.000 0.987 314 Q CA 1.900 57.700 55.803 -0.005 0.000 0.858 314 Q CB -0.112 28.623 28.738 -0.006 0.000 0.905 314 Q HN 0.321 nan 8.270 nan 0.000 0.420 315 K N -0.239 120.159 120.400 -0.004 0.000 2.057 315 K HA -0.152 4.168 4.320 0.000 0.000 0.207 315 K C 2.177 178.776 176.600 -0.002 0.000 1.049 315 K CA 1.481 57.766 56.287 -0.003 0.000 0.931 315 K CB -0.148 32.350 32.500 -0.003 0.000 0.714 315 K HN 0.105 nan 8.250 nan 0.000 0.440 316 K N 0.843 121.241 120.400 -0.002 0.000 2.026 316 K HA -0.132 4.188 4.320 0.000 0.000 0.208 316 K C 1.924 178.523 176.600 -0.001 0.000 1.048 316 K CA 1.110 57.396 56.287 -0.002 0.000 0.929 316 K CB -0.109 32.390 32.500 -0.002 0.000 0.713 316 K HN -0.099 nan 8.250 nan 0.000 0.439 317 V N 1.182 121.095 119.914 -0.002 0.000 2.282 317 V HA -0.267 3.853 4.120 0.000 0.000 0.249 317 V C 2.267 178.360 176.094 -0.002 0.000 1.057 317 V CA 2.263 64.562 62.300 -0.003 0.000 1.032 317 V CB -0.487 31.334 31.823 -0.004 0.000 0.645 317 V HN 0.439 nan 8.190 nan 0.000 0.447 318 E N -0.209 119.990 120.200 -0.002 0.000 2.058 318 E HA -0.249 4.101 4.350 0.000 0.000 0.194 318 E C 2.316 178.916 176.600 0.001 0.000 0.997 318 E CA 1.675 58.074 56.400 -0.001 0.000 0.801 318 E CB -0.420 29.280 29.700 -0.001 0.000 0.746 318 E HN 0.567 nan 8.360 nan 0.000 0.450 319 Q N 0.060 119.860 119.800 0.001 0.000 2.135 319 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 319 Q C 2.278 178.280 176.000 0.003 0.000 0.981 319 Q CA 1.287 57.091 55.803 0.002 0.000 0.856 319 Q CB -0.222 28.517 28.738 0.002 0.000 0.902 319 Q HN 0.396 nan 8.270 nan 0.000 0.425 320 L N 0.780 122.004 121.223 0.002 0.000 2.056 320 L HA -0.154 4.186 4.340 0.000 0.000 0.207 320 L C 2.683 179.555 176.870 0.002 0.000 1.078 320 L CA 1.461 56.302 54.840 0.003 0.000 0.749 320 L CB -0.406 41.654 42.059 0.001 0.000 0.901 320 L HN 0.309 nan 8.230 nan 0.000 0.433 321 S N -0.783 114.917 115.700 0.001 0.000 2.423 321 S HA -0.148 4.322 4.470 0.000 0.000 0.231 321 S C 1.998 176.600 174.600 0.003 0.000 1.014 321 S CA 0.494 58.694 58.200 0.000 0.000 0.965 321 S CB -0.264 62.935 63.200 -0.001 0.000 0.785 321 S HN 0.366 nan 8.310 nan 0.000 0.495 322 R N 1.139 121.641 120.500 0.005 0.000 2.062 322 R HA 0.076 4.417 4.340 0.000 0.000 0.229 322 R C 2.464 178.771 176.300 0.011 0.000 1.128 322 R CA 1.503 57.607 56.100 0.007 0.000 0.960 322 R CB -0.293 30.011 30.300 0.006 0.000 0.855 322 R HN 0.580 nan 8.270 nan 0.000 0.432 323 E N 0.553 120.759 120.200 0.011 0.000 2.204 323 E HA -0.192 4.158 4.350 0.000 0.000 0.195 323 E C 1.866 178.479 176.600 0.021 0.000 0.990 323 E CA 0.710 57.120 56.400 0.016 0.000 0.821 323 E CB 0.018 29.727 29.700 0.015 0.000 0.750 323 E HN 0.089 nan 8.360 nan 0.000 0.477 324 L N 0.884 122.116 121.223 0.015 0.000 2.044 324 L HA -0.159 4.181 4.340 0.000 0.000 0.205 324 L C 2.481 179.362 176.870 0.018 0.000 1.075 324 L CA 1.973 56.821 54.840 0.013 0.000 0.747 324 L CB -0.601 41.458 42.059 0.001 0.000 0.903 324 L HN 0.066 nan 8.230 nan 0.000 0.435 325 S N -2.119 113.589 115.700 0.014 0.000 2.353 325 S HA -0.239 4.231 4.470 0.000 0.000 0.222 325 S C 1.950 176.569 174.600 0.031 0.000 1.035 325 S CA 1.818 60.028 58.200 0.017 0.000 1.025 325 S CB -1.323 61.885 63.200 0.012 0.000 0.902 325 S HN 0.513 nan 8.310 nan 0.000 0.440 326 T N 2.924 117.496 114.554 0.030 0.000 2.624 326 T HA -0.115 4.235 4.350 0.000 0.000 0.268 326 T C 1.693 176.428 174.700 0.058 0.000 1.041 326 T CA 1.727 63.849 62.100 0.036 0.000 1.159 326 T CB -0.775 68.110 68.868 0.028 0.000 0.863 326 T HN 0.331 nan 8.240 nan 0.000 0.434 327 L N 1.287 122.553 121.223 0.071 0.000 2.046 327 L HA -0.018 4.322 4.340 0.000 0.000 0.208 327 L C 2.462 179.447 176.870 0.192 0.000 1.077 327 L CA 1.694 56.609 54.840 0.125 0.000 0.747 327 L CB -0.573 41.559 42.059 0.122 0.000 0.896 327 L HN 0.101 nan 8.230 nan 0.000 0.432 328 R N -0.388 120.180 120.500 0.113 0.000 2.139 328 R HA -0.171 4.169 4.340 0.000 0.000 0.243 328 R C 1.994 178.378 176.300 0.141 0.000 1.145 328 R CA 1.454 57.609 56.100 0.092 0.000 0.976 328 R CB -0.590 29.721 30.300 0.018 0.000 0.866 328 R HN 0.553 nan 8.270 nan 0.000 0.449 329 N N 0.810 119.573 118.700 0.105 0.000 2.135 329 N HA -0.080 4.660 4.740 0.000 0.000 0.186 329 N C 1.995 177.563 175.510 0.096 0.000 1.027 329 N CA 0.918 54.019 53.050 0.085 0.000 0.849 329 N CB -0.242 38.275 38.487 0.050 0.000 1.002 329 N HN 0.176 nan 8.380 nan 0.000 0.425 330 L N -0.053 121.223 121.223 0.088 0.000 2.089 330 L HA -0.214 4.127 4.340 0.000 0.000 0.213 330 L C 2.186 179.058 176.870 0.002 0.000 1.079 330 L CA 1.312 56.168 54.840 0.026 0.000 0.758 330 L CB -0.703 41.351 42.059 -0.008 0.000 0.891 330 L HN 0.041 nan 8.230 nan 0.000 0.433 331 F N 0.566 120.516 119.950 -0.000 0.000 2.069 331 F HA -0.255 4.272 4.527 0.000 0.000 0.298 331 F C 2.758 178.558 175.800 -0.000 0.000 1.113 331 F CA 1.844 59.844 58.000 -0.000 0.000 1.214 331 F CB -0.279 38.721 39.000 -0.000 0.000 0.978 331 F HN -0.085 nan 8.300 nan 0.000 0.474 332 K N 0.045 120.564 120.400 0.199 0.000 2.147 332 K HA -0.158 4.162 4.320 0.000 0.000 0.205 332 K C 1.106 177.740 176.600 0.057 0.000 1.049 332 K CA 1.087 57.440 56.287 0.110 0.000 0.936 332 K CB -0.125 32.424 32.500 0.082 0.000 0.722 332 K HN 0.336 nan 8.250 nan 0.000 0.446 333 Q N 0.807 120.630 119.800 0.039 0.000 2.259 333 Q HA 0.117 4.457 4.340 0.000 0.000 0.228 333 Q C -0.741 175.252 176.000 -0.011 0.000 0.909 333 Q CA -0.070 55.740 55.803 0.011 0.000 0.948 333 Q CB 0.155 28.897 28.738 0.007 0.000 1.041 333 Q HN 0.242 nan 8.270 nan 0.000 0.445 334 L N 1.954 123.170 121.223 -0.011 0.000 2.276 334 L HA 0.317 4.657 4.340 0.000 0.000 0.286 334 L C -2.023 174.837 176.870 -0.017 0.000 1.061 334 L CA -2.195 52.624 54.840 -0.035 0.000 0.807 334 L CB 0.920 42.947 42.059 -0.053 0.000 1.177 334 L HN -0.048 nan 8.230 nan 0.000 0.429 335 P HA 0.075 nan 4.420 nan 0.000 0.254 335 P C -0.727 176.567 177.300 -0.009 0.000 1.186 335 P CA 0.564 63.656 63.100 -0.014 0.000 0.868 335 P CB 0.339 32.028 31.700 -0.018 0.000 0.856 336 E N 0.000 120.199 120.200 -0.002 0.000 0.000 336 E HA 0.000 4.350 4.350 0.000 0.000 0.000 336 E CA 0.000 56.401 56.400 0.002 0.000 0.000 336 E CB 0.000 29.704 29.700 0.007 0.000 0.000 336 E HN 0.000 nan 8.360 nan 0.000 0.000