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 2f4o_1_B DATA FIRST_RESID 273 DATA SEQUENCE GHPLEFLRNQ PQFQQMRQII QQNPSLLPAL LQQIGRENPQ LLQQISQHQE DATA SEQUENCE HFIQMLNEPV G 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 273 G HA2 0.000 nan 3.960 nan 0.000 0.244 273 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 273 G C 0.000 174.648 174.900 -0.419 0.000 0.946 273 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 274 H N 0.274 119.132 119.070 -0.354 0.000 2.960 274 H HA 0.430 4.985 4.556 -0.001 0.000 0.323 274 H C -1.837 173.335 175.328 -0.260 0.000 1.326 274 H CA -1.618 54.122 56.048 -0.514 0.000 1.124 274 H CB 2.763 31.875 29.762 -1.083 0.000 1.853 274 H HN 0.104 nan 8.280 nan 0.000 0.536 275 P HA -0.170 nan 4.420 nan 0.000 0.217 275 P C 0.761 178.217 177.300 0.260 0.000 1.148 275 P CA 1.134 64.260 63.100 0.043 0.000 0.834 275 P CB 0.317 32.014 31.700 -0.004 0.000 0.783 276 L N -1.051 120.309 121.223 0.228 0.000 2.612 276 L HA 0.063 4.402 4.340 -0.001 0.000 0.230 276 L C 2.009 178.965 176.870 0.143 0.000 1.140 276 L CA 0.931 55.903 54.840 0.221 0.000 0.896 276 L CB -1.639 40.563 42.059 0.239 0.000 1.065 276 L HN -0.040 nan 8.230 nan 0.000 0.447 277 E N 1.064 121.435 120.200 0.285 0.000 2.118 277 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 277 E C 2.101 178.736 176.600 0.058 0.000 0.992 277 E CA 1.363 57.888 56.400 0.209 0.000 0.804 277 E CB -0.350 29.458 29.700 0.180 0.000 0.741 277 E HN 0.530 nan 8.360 nan 0.000 0.458 278 F N -0.747 119.208 119.950 0.007 0.000 2.449 278 F HA -0.020 4.507 4.527 -0.001 0.000 0.299 278 F C 1.423 177.187 175.800 -0.060 0.000 1.092 278 F CA 0.571 58.559 58.000 -0.019 0.000 1.446 278 F CB -0.375 38.614 39.000 -0.020 0.000 1.084 278 F HN -0.033 nan 8.300 nan 0.000 0.567 279 L N 0.287 120.904 121.223 -1.010 0.000 2.418 279 L HA 0.072 4.412 4.340 -0.001 0.000 0.218 279 L C 2.748 179.311 176.870 -0.511 0.000 1.125 279 L CA 0.533 54.783 54.840 -0.984 0.000 0.835 279 L CB -0.575 40.598 42.059 -1.475 0.000 0.953 279 L HN 0.175 nan 8.230 nan 0.000 0.454 280 R N 0.961 121.301 120.500 -0.268 0.000 2.096 280 R HA -0.190 4.149 4.340 -0.001 0.000 0.240 280 R C 1.246 177.631 176.300 0.141 0.000 1.139 280 R CA 2.103 58.217 56.100 0.023 0.000 0.952 280 R CB -0.023 30.288 30.300 0.019 0.000 0.854 280 R HN 0.319 nan 8.270 nan 0.000 0.436 281 N N 0.386 119.128 118.700 0.071 0.000 2.203 281 N HA 0.031 4.771 4.740 -0.001 0.000 0.207 281 N C -0.600 174.957 175.510 0.078 0.000 1.130 281 N CA 0.050 53.146 53.050 0.077 0.000 0.861 281 N CB 0.677 39.195 38.487 0.053 0.000 1.005 281 N HN 0.323 nan 8.380 nan 0.000 0.507 282 Q N 1.098 120.947 119.800 0.082 0.000 2.286 282 Q HA 0.010 4.349 4.340 -0.001 0.000 0.290 282 Q C -1.395 174.671 176.000 0.110 0.000 1.049 282 Q CA -1.074 54.783 55.803 0.090 0.000 0.923 282 Q CB 0.844 29.628 28.738 0.076 0.000 1.183 282 Q HN 0.077 nan 8.270 nan 0.000 0.383 283 P HA -0.319 nan 4.420 nan 0.000 0.215 283 P C 1.191 178.528 177.300 0.062 0.000 1.163 283 P CA 1.525 64.659 63.100 0.057 0.000 0.894 283 P CB 0.087 31.815 31.700 0.046 0.000 0.791 284 Q N -1.627 118.223 119.800 0.083 0.000 2.224 284 Q HA -0.166 4.173 4.340 -0.001 0.000 0.203 284 Q C 2.038 178.109 176.000 0.117 0.000 0.970 284 Q CA 1.456 57.310 55.803 0.084 0.000 0.865 284 Q CB -1.356 27.435 28.738 0.088 0.000 0.922 284 Q HN 0.244 nan 8.270 nan 0.000 0.445 285 F N 1.992 121.931 119.950 -0.018 0.000 2.187 285 F HA 0.020 4.546 4.527 -0.000 0.000 0.295 285 F C 2.343 178.113 175.800 -0.051 0.000 1.091 285 F CA 1.099 59.076 58.000 -0.037 0.000 1.308 285 F CB -0.059 38.902 39.000 -0.065 0.000 1.030 285 F HN 0.010 nan 8.300 nan 0.000 0.487 286 Q N -0.340 119.451 119.800 -0.014 0.000 2.096 286 Q HA -0.317 4.022 4.340 -0.001 0.000 0.204 286 Q C 2.170 178.083 176.000 -0.144 0.000 0.982 286 Q CA 2.058 57.799 55.803 -0.104 0.000 0.850 286 Q CB -0.378 28.349 28.738 -0.018 0.000 0.901 286 Q HN 0.398 nan 8.270 nan 0.000 0.422 287 Q N 0.660 120.408 119.800 -0.087 0.000 2.124 287 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 287 Q C 1.862 177.783 176.000 -0.132 0.000 0.977 287 Q CA 1.608 57.361 55.803 -0.084 0.000 0.850 287 Q CB -0.170 28.546 28.738 -0.036 0.000 0.901 287 Q HN 0.410 nan 8.270 nan 0.000 0.429 288 M N -0.739 118.753 119.600 -0.181 0.000 2.159 288 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 288 M C 1.853 177.953 176.300 -0.333 0.000 1.063 288 M CA 1.567 56.733 55.300 -0.224 0.000 1.110 288 M CB 0.043 32.512 32.600 -0.219 0.000 1.374 288 M HN 0.115 nan 8.290 nan 0.000 0.411 289 R N -0.298 119.900 120.500 -0.503 0.000 2.073 289 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 289 R C 2.245 178.393 176.300 -0.253 0.000 1.134 289 R CA 2.036 57.866 56.100 -0.449 0.000 0.952 289 R CB -0.496 29.505 30.300 -0.499 0.000 0.850 289 R HN 0.540 nan 8.270 nan 0.000 0.433 290 Q N 0.256 119.939 119.800 -0.194 0.000 2.135 290 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 290 Q C 2.125 178.060 176.000 -0.108 0.000 0.981 290 Q CA 1.405 57.132 55.803 -0.127 0.000 0.856 290 Q CB -0.077 28.604 28.738 -0.094 0.000 0.902 290 Q HN 0.408 nan 8.270 nan 0.000 0.425 291 I N 0.098 120.601 120.570 -0.111 0.000 2.353 291 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 291 I C 2.004 178.071 176.117 -0.083 0.000 1.119 291 I CA 0.656 61.907 61.300 -0.082 0.000 1.417 291 I CB -0.118 37.842 38.000 -0.067 0.000 1.078 291 I HN 0.252 nan 8.210 nan 0.000 0.421 292 I N 0.489 120.991 120.570 -0.113 0.000 2.353 292 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 292 I C 2.432 178.492 176.117 -0.094 0.000 1.119 292 I CA 1.476 62.715 61.300 -0.102 0.000 1.417 292 I CB -0.898 37.021 38.000 -0.135 0.000 1.078 292 I HN 0.358 nan 8.210 nan 0.000 0.421 293 Q N 0.377 120.111 119.800 -0.110 0.000 2.124 293 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 293 Q C 1.750 177.711 176.000 -0.064 0.000 0.977 293 Q CA 1.297 57.047 55.803 -0.089 0.000 0.850 293 Q CB -0.076 28.604 28.738 -0.096 0.000 0.901 293 Q HN 0.596 nan 8.270 nan 0.000 0.429 294 Q N -0.100 119.663 119.800 -0.062 0.000 2.360 294 Q HA 0.075 4.414 4.340 -0.001 0.000 0.202 294 Q C -0.384 175.593 176.000 -0.038 0.000 0.915 294 Q CA 0.220 55.995 55.803 -0.046 0.000 0.943 294 Q CB 0.531 29.243 28.738 -0.044 0.000 1.064 294 Q HN 0.268 nan 8.270 nan 0.000 0.511 295 N N -0.409 118.267 118.700 -0.041 0.000 2.673 295 N HA 0.118 4.857 4.740 -0.001 0.000 0.265 295 N C -2.498 172.994 175.510 -0.029 0.000 1.709 295 N CA -0.895 52.137 53.050 -0.030 0.000 0.792 295 N CB 1.189 39.660 38.487 -0.027 0.000 1.286 295 N HN -0.134 nan 8.380 nan 0.000 0.506 296 P HA -0.298 nan 4.420 nan 0.000 0.218 296 P C 1.524 178.816 177.300 -0.013 0.000 1.154 296 P CA 1.603 64.688 63.100 -0.025 0.000 0.872 296 P CB 0.168 31.855 31.700 -0.022 0.000 0.790 297 S N -1.048 114.646 115.700 -0.011 0.000 2.440 297 S HA -0.135 4.335 4.470 -0.001 0.000 0.238 297 S C 1.725 176.324 174.600 -0.001 0.000 1.010 297 S CA 1.057 59.254 58.200 -0.005 0.000 0.972 297 S CB -1.579 61.618 63.200 -0.005 0.000 0.774 297 S HN 0.134 nan 8.310 nan 0.000 0.501 298 L N 0.744 121.965 121.223 -0.003 0.000 2.610 298 L HA 0.216 4.556 4.340 -0.001 0.000 0.232 298 L C 2.343 179.220 176.870 0.012 0.000 1.149 298 L CA 0.106 54.948 54.840 0.002 0.000 0.872 298 L CB -0.438 41.619 42.059 -0.003 0.000 0.992 298 L HN 0.357 nan 8.230 nan 0.000 0.447 299 L N 1.336 122.567 121.223 0.013 0.000 1.994 299 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 299 L C -0.115 176.782 176.870 0.046 0.000 1.071 299 L CA 1.959 56.818 54.840 0.032 0.000 0.745 299 L CB -1.261 40.815 42.059 0.027 0.000 0.892 299 L HN 0.230 nan 8.230 nan 0.000 0.431 300 P HA -0.159 nan 4.420 nan 0.000 0.215 300 P C 1.402 178.720 177.300 0.031 0.000 1.153 300 P CA 2.019 65.138 63.100 0.031 0.000 0.853 300 P CB -0.134 31.578 31.700 0.021 0.000 0.788 301 A N -0.483 122.352 122.820 0.026 0.000 1.933 301 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 301 A C 2.221 179.825 177.584 0.034 0.000 1.175 301 A CA 1.447 53.498 52.037 0.024 0.000 0.628 301 A CB -1.639 17.371 19.000 0.018 0.000 0.814 301 A HN 0.155 nan 8.150 nan 0.000 0.444 302 L N -0.051 121.199 121.223 0.045 0.000 1.970 302 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 302 L C 2.365 179.281 176.870 0.077 0.000 1.071 302 L CA 1.848 56.729 54.840 0.069 0.000 0.751 302 L CB -0.582 41.532 42.059 0.091 0.000 0.889 302 L HN 0.420 nan 8.230 nan 0.000 0.432 303 L N -0.953 120.319 121.223 0.081 0.000 2.013 303 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 303 L C 2.692 179.578 176.870 0.027 0.000 1.073 303 L CA 1.775 56.650 54.840 0.059 0.000 0.753 303 L CB -0.723 41.371 42.059 0.059 0.000 0.890 303 L HN 0.427 nan 8.230 nan 0.000 0.432 304 Q N -0.720 119.096 119.800 0.026 0.000 2.096 304 Q HA -0.299 4.040 4.340 -0.001 0.000 0.204 304 Q C 2.231 178.241 176.000 0.016 0.000 0.982 304 Q CA 1.879 57.692 55.803 0.016 0.000 0.850 304 Q CB -0.120 28.627 28.738 0.016 0.000 0.901 304 Q HN 0.370 nan 8.270 nan 0.000 0.422 305 Q N 0.956 120.770 119.800 0.025 0.000 2.083 305 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 305 Q C 1.750 177.764 176.000 0.023 0.000 0.969 305 Q CA 1.265 57.082 55.803 0.024 0.000 0.838 305 Q CB -0.200 28.556 28.738 0.030 0.000 0.900 305 Q HN 0.409 nan 8.270 nan 0.000 0.436 306 I N 0.178 120.764 120.570 0.028 0.000 2.315 306 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 306 I C 2.001 178.115 176.117 -0.005 0.000 1.125 306 I CA 1.295 62.603 61.300 0.014 0.000 1.392 306 I CB -0.536 37.462 38.000 -0.004 0.000 1.065 306 I HN 0.398 nan 8.210 nan 0.000 0.424 307 G N 0.254 109.051 108.800 -0.006 0.000 2.471 307 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.219 307 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.219 307 G C 1.815 176.712 174.900 -0.005 0.000 1.125 307 G CA 0.265 45.358 45.100 -0.012 0.000 0.775 307 G HN 0.326 nan 8.290 nan 0.000 0.548 308 R N -0.476 120.026 120.500 0.002 0.000 2.051 308 R HA 0.126 4.465 4.340 -0.001 0.000 0.218 308 R C 2.368 178.671 176.300 0.006 0.000 1.188 308 R CA 0.777 56.879 56.100 0.004 0.000 0.992 308 R CB -0.399 29.906 30.300 0.008 0.000 0.883 308 R HN 0.185 nan 8.270 nan 0.000 0.444 309 E N 1.088 121.295 120.200 0.011 0.000 2.097 309 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 309 E C 0.148 176.756 176.600 0.013 0.000 1.000 309 E CA 1.280 57.689 56.400 0.015 0.000 0.804 309 E CB 0.043 29.758 29.700 0.024 0.000 0.740 309 E HN 0.056 nan 8.360 nan 0.000 0.454 310 N N -1.347 117.358 118.700 0.007 0.000 2.711 310 N HA 0.177 4.917 4.740 -0.001 0.000 0.263 310 N C -2.481 173.024 175.510 -0.009 0.000 1.667 310 N CA -1.462 51.591 53.050 0.005 0.000 0.785 310 N CB 0.853 39.349 38.487 0.014 0.000 1.231 310 N HN -0.119 nan 8.380 nan 0.000 0.503 311 P HA -0.241 nan 4.420 nan 0.000 0.218 311 P C 1.304 178.592 177.300 -0.021 0.000 1.152 311 P CA 1.333 64.424 63.100 -0.016 0.000 0.857 311 P CB 0.378 32.072 31.700 -0.010 0.000 0.787 312 Q N -0.501 119.292 119.800 -0.013 0.000 2.230 312 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 312 Q C 1.940 177.932 176.000 -0.012 0.000 0.963 312 Q CA 1.065 56.862 55.803 -0.010 0.000 0.866 312 Q CB -0.702 28.035 28.738 -0.002 0.000 0.931 312 Q HN 0.219 nan 8.270 nan 0.000 0.452 313 L N 0.644 121.856 121.223 -0.018 0.000 2.131 313 L HA -0.060 4.280 4.340 -0.001 0.000 0.206 313 L C 2.239 179.039 176.870 -0.117 0.000 1.087 313 L CA 1.052 55.865 54.840 -0.045 0.000 0.767 313 L CB -0.673 41.366 42.059 -0.032 0.000 0.917 313 L HN 0.292 nan 8.230 nan 0.000 0.441 314 L N -0.363 120.800 121.223 -0.100 0.000 2.083 314 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 314 L C 2.402 179.207 176.870 -0.109 0.000 1.083 314 L CA 1.805 56.572 54.840 -0.121 0.000 0.752 314 L CB -0.715 41.300 42.059 -0.074 0.000 0.899 314 L HN 0.457 nan 8.230 nan 0.000 0.433 315 Q N -1.243 118.513 119.800 -0.073 0.000 2.046 315 Q HA -0.198 4.141 4.340 -0.001 0.000 0.200 315 Q C 2.218 178.176 176.000 -0.069 0.000 0.975 315 Q CA 1.674 57.439 55.803 -0.064 0.000 0.836 315 Q CB -0.205 28.508 28.738 -0.041 0.000 0.896 315 Q HN 0.637 nan 8.270 nan 0.000 0.428 316 Q N 0.330 120.107 119.800 -0.038 0.000 2.119 316 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 316 Q C 2.166 178.174 176.000 0.013 0.000 0.972 316 Q CA 0.912 56.736 55.803 0.035 0.000 0.847 316 Q CB -0.077 28.717 28.738 0.094 0.000 0.903 316 Q HN 0.441 nan 8.270 nan 0.000 0.433 317 I N 0.575 121.070 120.570 -0.125 0.000 2.194 317 I HA -0.320 3.849 4.170 -0.001 0.000 0.246 317 I C 2.300 178.351 176.117 -0.112 0.000 1.093 317 I CA 1.118 62.287 61.300 -0.218 0.000 1.355 317 I CB -0.167 37.533 38.000 -0.500 0.000 1.046 317 I HN 0.084 nan 8.210 nan 0.000 0.413 318 S N -0.001 115.627 115.700 -0.119 0.000 2.368 318 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 318 S C 1.920 176.418 174.600 -0.170 0.000 1.029 318 S CA 0.947 59.084 58.200 -0.106 0.000 0.988 318 S CB -0.237 62.909 63.200 -0.090 0.000 0.838 318 S HN 0.418 nan 8.310 nan 0.000 0.462 319 Q N 0.921 120.550 119.800 -0.284 0.000 2.152 319 Q HA -0.091 4.248 4.340 -0.001 0.000 0.206 319 Q C 0.192 175.718 176.000 -0.790 0.000 0.985 319 Q CA 1.225 56.673 55.803 -0.593 0.000 0.863 319 Q CB -0.309 27.904 28.738 -0.876 0.000 0.904 319 Q HN 0.718 nan 8.270 nan 0.000 0.422 320 H N -0.882 118.111 119.070 -0.128 0.000 2.597 320 H HA 0.269 4.825 4.556 -0.001 0.000 0.225 320 H C 0.453 175.763 175.328 -0.031 0.000 1.422 320 H CA -0.164 55.755 56.048 -0.215 0.000 1.335 320 H CB 0.309 29.697 29.762 -0.623 0.000 1.783 320 H HN 0.212 nan 8.280 nan 0.000 0.513 321 Q N 0.585 120.428 119.800 0.072 0.000 2.167 321 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 321 Q C 1.174 177.288 176.000 0.189 0.000 0.970 321 Q CA 1.472 57.351 55.803 0.127 0.000 0.855 321 Q CB 0.467 29.246 28.738 0.068 0.000 0.911 321 Q HN 0.624 nan 8.270 nan 0.000 0.438 322 E N -0.880 119.419 120.200 0.164 0.000 2.076 322 E HA -0.188 4.162 4.350 -0.001 0.000 0.190 322 E C 1.741 178.448 176.600 0.180 0.000 0.979 322 E CA 0.864 57.354 56.400 0.149 0.000 0.807 322 E CB -0.199 29.578 29.700 0.130 0.000 0.761 322 E HN 0.393 nan 8.360 nan 0.000 0.454 323 H N 0.965 120.124 119.070 0.149 0.000 2.265 323 H HA -0.239 4.317 4.556 -0.000 0.000 0.293 323 H C 1.831 177.261 175.328 0.170 0.000 1.089 323 H CA 2.218 58.370 56.048 0.175 0.000 1.244 323 H CB -0.521 29.380 29.762 0.232 0.000 1.355 323 H HN 0.206 nan 8.280 nan 0.000 0.485 324 F N 0.320 120.263 119.950 -0.012 0.000 2.091 324 F HA -0.231 4.296 4.527 -0.001 0.000 0.299 324 F C 2.160 177.956 175.800 -0.007 0.000 1.103 324 F CA 1.519 59.493 58.000 -0.043 0.000 1.228 324 F CB -0.127 38.904 39.000 0.052 0.000 0.984 324 F HN 0.220 nan 8.300 nan 0.000 0.477 325 I N 0.421 120.979 120.570 -0.020 0.000 2.315 325 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 325 I C 2.427 178.454 176.117 -0.150 0.000 1.117 325 I CA 1.212 62.444 61.300 -0.114 0.000 1.404 325 I CB -1.415 36.602 38.000 0.027 0.000 1.071 325 I HN 0.362 nan 8.210 nan 0.000 0.419 326 Q N 1.147 120.890 119.800 -0.096 0.000 2.124 326 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 326 Q C 2.185 178.100 176.000 -0.141 0.000 0.977 326 Q CA 1.536 57.285 55.803 -0.090 0.000 0.850 326 Q CB -0.099 28.619 28.738 -0.033 0.000 0.901 326 Q HN 0.458 nan 8.270 nan 0.000 0.429 327 M N -0.036 119.436 119.600 -0.212 0.000 2.080 327 M HA -0.191 4.289 4.480 -0.001 0.000 0.260 327 M C 2.408 178.598 176.300 -0.184 0.000 1.068 327 M CA 1.281 56.494 55.300 -0.145 0.000 1.109 327 M CB -0.451 32.092 32.600 -0.095 0.000 1.342 327 M HN 0.184 nan 8.290 nan 0.000 0.405 328 L N 0.096 121.111 121.223 -0.347 0.000 2.141 328 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 328 L C 1.773 178.457 176.870 -0.310 0.000 1.094 328 L CA 0.951 55.517 54.840 -0.458 0.000 0.763 328 L CB -0.458 41.291 42.059 -0.516 0.000 0.908 328 L HN 0.421 nan 8.230 nan 0.000 0.437 329 N N -0.633 117.939 118.700 -0.213 0.000 2.280 329 N HA -0.015 4.724 4.740 -0.001 0.000 0.192 329 N C 0.246 175.686 175.510 -0.116 0.000 1.109 329 N CA 0.058 53.021 53.050 -0.145 0.000 0.855 329 N CB 0.477 38.901 38.487 -0.105 0.000 0.974 329 N HN 0.361 nan 8.380 nan 0.000 0.482 330 E N 3.020 123.148 120.200 -0.120 0.000 2.324 330 E HA 0.096 4.446 4.350 -0.001 0.000 0.271 330 E C -2.315 174.231 176.600 -0.091 0.000 1.028 330 E CA -1.792 54.557 56.400 -0.085 0.000 0.890 330 E CB 0.900 30.561 29.700 -0.066 0.000 1.004 330 E HN 0.037 nan 8.360 nan 0.000 0.431 331 P HA -0.022 nan 4.420 nan 0.000 0.271 331 P C -0.881 176.384 177.300 -0.059 0.000 1.216 331 P CA -0.016 63.045 63.100 -0.066 0.000 0.771 331 P CB 1.124 32.795 31.700 -0.048 0.000 0.864 332 V N 2.820 122.695 119.914 -0.065 0.000 2.709 332 V HA 0.754 4.874 4.120 -0.001 0.000 0.308 332 V C 0.049 176.117 176.094 -0.044 0.000 1.062 332 V CA -0.445 61.825 62.300 -0.051 0.000 0.901 332 V CB 1.962 33.750 31.823 -0.060 0.000 1.003 332 V HN 0.735 nan 8.190 nan 0.000 0.425 333 G N 0.000 108.782 108.800 -0.030 0.000 5.446 333 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 333 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 333 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 333 G HN 0.000 nan 8.290 nan 0.000 0.925