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 2f4m_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 3.959 3.960 -0.001 0.000 0.244 273 G C 0.000 174.646 174.900 -0.423 0.000 0.946 273 G CA 0.000 44.873 45.100 -0.378 0.000 0.502 274 H N 0.152 118.796 119.070 -0.711 0.000 3.547 274 H HA 0.388 4.943 4.556 -0.001 0.000 0.202 274 H C -1.237 173.933 175.328 -0.262 0.000 1.614 274 H CA -1.044 54.676 56.048 -0.547 0.000 1.663 274 H CB 0.530 29.723 29.762 -0.948 0.000 1.038 274 H HN 0.269 nan 8.280 nan 0.000 0.903 275 P HA -0.096 nan 4.420 nan 0.000 0.220 275 P C 0.799 178.267 177.300 0.281 0.000 1.148 275 P CA 0.978 64.149 63.100 0.118 0.000 0.803 275 P CB 0.313 32.092 31.700 0.131 0.000 0.782 276 L N -0.572 120.773 121.223 0.204 0.000 2.599 276 L HA 0.057 4.396 4.340 -0.001 0.000 0.230 276 L C 2.082 178.865 176.870 -0.146 0.000 1.141 276 L CA 0.951 55.824 54.840 0.054 0.000 0.877 276 L CB -1.649 40.497 42.059 0.146 0.000 1.009 276 L HN 0.012 nan 8.230 nan 0.000 0.447 277 E N 1.501 121.760 120.200 0.099 0.000 2.130 277 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 277 E C 2.055 178.595 176.600 -0.100 0.000 0.998 277 E CA 1.469 57.892 56.400 0.038 0.000 0.806 277 E CB -0.396 29.351 29.700 0.079 0.000 0.738 277 E HN 0.549 nan 8.360 nan 0.000 0.459 278 F N -0.770 119.162 119.950 -0.030 0.000 2.494 278 F HA 0.011 4.537 4.527 -0.001 0.000 0.298 278 F C 1.519 177.259 175.800 -0.099 0.000 1.106 278 F CA 0.508 58.479 58.000 -0.047 0.000 1.452 278 F CB -0.501 38.477 39.000 -0.036 0.000 1.085 278 F HN -0.033 nan 8.300 nan 0.000 0.569 279 L N 0.251 120.797 121.223 -1.128 0.000 2.156 279 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 279 L C 2.873 179.440 176.870 -0.506 0.000 1.095 279 L CA 1.135 55.366 54.840 -1.016 0.000 0.770 279 L CB -0.664 40.403 42.059 -1.654 0.000 0.914 279 L HN 0.191 nan 8.230 nan 0.000 0.439 280 R N 0.894 121.224 120.500 -0.285 0.000 2.112 280 R HA -0.193 4.146 4.340 -0.001 0.000 0.242 280 R C 1.337 177.713 176.300 0.126 0.000 1.137 280 R CA 2.127 58.238 56.100 0.018 0.000 0.944 280 R CB -0.050 30.247 30.300 -0.005 0.000 0.857 280 R HN 0.415 nan 8.270 nan 0.000 0.435 281 N N 0.575 119.312 118.700 0.062 0.000 2.230 281 N HA 0.003 4.742 4.740 -0.001 0.000 0.202 281 N C -0.457 175.100 175.510 0.079 0.000 1.119 281 N CA 0.158 53.249 53.050 0.069 0.000 0.851 281 N CB 0.567 39.082 38.487 0.047 0.000 0.990 281 N HN 0.350 nan 8.380 nan 0.000 0.497 282 Q N 1.697 121.555 119.800 0.098 0.000 2.311 282 Q HA 0.060 4.399 4.340 -0.001 0.000 0.272 282 Q C -1.239 174.829 176.000 0.112 0.000 1.012 282 Q CA -1.273 54.593 55.803 0.105 0.000 0.891 282 Q CB 1.038 29.842 28.738 0.111 0.000 1.201 282 Q HN 0.125 nan 8.270 nan 0.000 0.391 283 P HA -0.266 nan 4.420 nan 0.000 0.216 283 P C 1.073 178.409 177.300 0.060 0.000 1.150 283 P CA 1.459 64.593 63.100 0.057 0.000 0.837 283 P CB 0.156 31.881 31.700 0.041 0.000 0.786 284 Q N -1.102 118.748 119.800 0.083 0.000 2.224 284 Q HA -0.142 4.197 4.340 -0.001 0.000 0.203 284 Q C 1.978 178.045 176.000 0.110 0.000 0.970 284 Q CA 1.176 57.029 55.803 0.083 0.000 0.865 284 Q CB -1.268 27.524 28.738 0.091 0.000 0.922 284 Q HN 0.229 nan 8.270 nan 0.000 0.445 285 F N 1.727 121.669 119.950 -0.013 0.000 2.387 285 F HA 0.092 4.619 4.527 -0.001 0.000 0.294 285 F C 2.243 178.010 175.800 -0.055 0.000 1.093 285 F CA 0.635 58.614 58.000 -0.036 0.000 1.420 285 F CB 0.173 39.139 39.000 -0.056 0.000 1.086 285 F HN -0.017 nan 8.300 nan 0.000 0.531 286 Q N -0.164 119.628 119.800 -0.014 0.000 2.096 286 Q HA -0.292 4.047 4.340 -0.001 0.000 0.204 286 Q C 2.147 178.062 176.000 -0.142 0.000 0.982 286 Q CA 1.990 57.736 55.803 -0.095 0.000 0.850 286 Q CB -0.322 28.405 28.738 -0.019 0.000 0.901 286 Q HN 0.382 nan 8.270 nan 0.000 0.422 287 Q N 0.554 120.301 119.800 -0.088 0.000 2.061 287 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 287 Q C 1.903 177.821 176.000 -0.137 0.000 0.984 287 Q CA 1.684 57.437 55.803 -0.085 0.000 0.846 287 Q CB -0.158 28.559 28.738 -0.036 0.000 0.902 287 Q HN 0.387 nan 8.270 nan 0.000 0.421 288 M N -0.605 118.883 119.600 -0.187 0.000 2.086 288 M HA -0.240 4.240 4.480 -0.001 0.000 0.261 288 M C 1.942 178.028 176.300 -0.356 0.000 1.067 288 M CA 1.686 56.842 55.300 -0.241 0.000 1.116 288 M CB -0.030 32.425 32.600 -0.241 0.000 1.348 288 M HN 0.098 nan 8.290 nan 0.000 0.407 289 R N -0.238 119.929 120.500 -0.555 0.000 2.096 289 R HA -0.214 4.125 4.340 -0.001 0.000 0.240 289 R C 2.262 178.399 176.300 -0.271 0.000 1.139 289 R CA 2.331 58.140 56.100 -0.486 0.000 0.952 289 R CB -0.570 29.420 30.300 -0.517 0.000 0.854 289 R HN 0.572 nan 8.270 nan 0.000 0.436 290 Q N 0.184 119.860 119.800 -0.207 0.000 2.096 290 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 290 Q C 2.148 178.080 176.000 -0.113 0.000 0.982 290 Q CA 1.562 57.285 55.803 -0.134 0.000 0.850 290 Q CB -0.104 28.574 28.738 -0.100 0.000 0.901 290 Q HN 0.389 nan 8.270 nan 0.000 0.422 291 I N 0.070 120.571 120.570 -0.116 0.000 2.252 291 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 291 I C 1.893 177.959 176.117 -0.084 0.000 1.102 291 I CA 0.582 61.831 61.300 -0.085 0.000 1.385 291 I CB -0.116 37.843 38.000 -0.069 0.000 1.064 291 I HN 0.248 nan 8.210 nan 0.000 0.414 292 I N 0.446 120.948 120.570 -0.114 0.000 2.315 292 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 292 I C 2.470 178.531 176.117 -0.094 0.000 1.117 292 I CA 1.544 62.783 61.300 -0.102 0.000 1.404 292 I CB -1.168 36.752 38.000 -0.133 0.000 1.071 292 I HN 0.367 nan 8.210 nan 0.000 0.419 293 Q N 0.279 120.013 119.800 -0.110 0.000 2.084 293 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 293 Q C 2.104 178.065 176.000 -0.065 0.000 0.978 293 Q CA 1.423 57.173 55.803 -0.089 0.000 0.844 293 Q CB -0.133 28.546 28.738 -0.098 0.000 0.898 293 Q HN 0.576 nan 8.270 nan 0.000 0.426 294 Q N 0.021 119.784 119.800 -0.061 0.000 2.378 294 Q HA -0.028 4.311 4.340 -0.001 0.000 0.205 294 Q C -0.186 175.791 176.000 -0.038 0.000 0.954 294 Q CA 0.638 56.414 55.803 -0.046 0.000 0.901 294 Q CB 0.331 29.043 28.738 -0.043 0.000 0.981 294 Q HN 0.294 nan 8.270 nan 0.000 0.483 295 N N -0.634 118.042 118.700 -0.040 0.000 2.687 295 N HA 0.125 4.864 4.740 -0.001 0.000 0.275 295 N C -2.459 173.034 175.510 -0.029 0.000 1.789 295 N CA -0.871 52.160 53.050 -0.030 0.000 0.806 295 N CB 1.352 39.823 38.487 -0.027 0.000 1.256 295 N HN -0.133 nan 8.380 nan 0.000 0.500 296 P HA -0.286 nan 4.420 nan 0.000 0.218 296 P C 1.474 178.767 177.300 -0.012 0.000 1.152 296 P CA 1.501 64.587 63.100 -0.024 0.000 0.857 296 P CB 0.188 31.876 31.700 -0.021 0.000 0.787 297 S N -1.252 114.442 115.700 -0.009 0.000 2.469 297 S HA -0.104 4.366 4.470 -0.001 0.000 0.238 297 S C 1.716 176.317 174.600 0.002 0.000 0.998 297 S CA 0.877 59.075 58.200 -0.003 0.000 0.957 297 S CB -1.478 61.720 63.200 -0.003 0.000 0.764 297 S HN 0.128 nan 8.310 nan 0.000 0.514 298 L N 0.625 121.847 121.223 -0.001 0.000 2.610 298 L HA 0.189 4.528 4.340 -0.001 0.000 0.232 298 L C 2.354 179.234 176.870 0.016 0.000 1.149 298 L CA 0.174 55.017 54.840 0.005 0.000 0.872 298 L CB -0.452 41.605 42.059 -0.002 0.000 0.992 298 L HN 0.371 nan 8.230 nan 0.000 0.447 299 L N 0.932 122.166 121.223 0.018 0.000 1.989 299 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 299 L C -0.110 176.790 176.870 0.050 0.000 1.071 299 L CA 2.011 56.874 54.840 0.039 0.000 0.749 299 L CB -1.212 40.868 42.059 0.036 0.000 0.890 299 L HN 0.217 nan 8.230 nan 0.000 0.431 300 P HA -0.195 nan 4.420 nan 0.000 0.214 300 P C 1.459 178.778 177.300 0.032 0.000 1.163 300 P CA 2.067 65.186 63.100 0.033 0.000 0.889 300 P CB -0.133 31.580 31.700 0.023 0.000 0.790 301 A N -0.844 121.992 122.820 0.027 0.000 1.940 301 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 301 A C 2.181 179.787 177.584 0.035 0.000 1.176 301 A CA 1.684 53.737 52.037 0.026 0.000 0.631 301 A CB -1.694 17.317 19.000 0.019 0.000 0.814 301 A HN 0.173 nan 8.150 nan 0.000 0.446 302 L N -0.224 121.028 121.223 0.048 0.000 2.017 302 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 302 L C 2.322 179.238 176.870 0.076 0.000 1.073 302 L CA 1.806 56.688 54.840 0.071 0.000 0.745 302 L CB -0.489 41.628 42.059 0.097 0.000 0.894 302 L HN 0.413 nan 8.230 nan 0.000 0.432 303 L N -1.047 120.221 121.223 0.075 0.000 2.046 303 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 303 L C 2.647 179.530 176.870 0.022 0.000 1.077 303 L CA 1.421 56.289 54.840 0.047 0.000 0.747 303 L CB -0.646 41.443 42.059 0.049 0.000 0.896 303 L HN 0.395 nan 8.230 nan 0.000 0.432 304 Q N -0.623 119.192 119.800 0.025 0.000 2.124 304 Q HA -0.275 4.064 4.340 -0.001 0.000 0.202 304 Q C 2.222 178.232 176.000 0.016 0.000 0.977 304 Q CA 1.496 57.309 55.803 0.016 0.000 0.850 304 Q CB -0.084 28.663 28.738 0.016 0.000 0.901 304 Q HN 0.338 nan 8.270 nan 0.000 0.429 305 Q N 0.912 120.727 119.800 0.024 0.000 2.083 305 Q HA -0.075 4.264 4.340 -0.001 0.000 0.198 305 Q C 1.739 177.754 176.000 0.025 0.000 0.969 305 Q CA 1.252 57.070 55.803 0.026 0.000 0.838 305 Q CB -0.117 28.641 28.738 0.033 0.000 0.900 305 Q HN 0.398 nan 8.270 nan 0.000 0.436 306 I N -0.176 120.410 120.570 0.026 0.000 2.151 306 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 306 I C 2.140 178.256 176.117 -0.003 0.000 1.080 306 I CA 1.343 62.650 61.300 0.012 0.000 1.339 306 I CB -0.786 37.208 38.000 -0.010 0.000 1.039 306 I HN 0.406 nan 8.210 nan 0.000 0.409 307 G N 0.430 109.226 108.800 -0.007 0.000 2.469 307 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 307 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 307 G C 1.841 176.741 174.900 -0.000 0.000 1.136 307 G CA 0.767 45.863 45.100 -0.008 0.000 0.759 307 G HN 0.326 nan 8.290 nan 0.000 0.562 308 R N -0.464 120.040 120.500 0.006 0.000 2.062 308 R HA 0.061 4.400 4.340 -0.001 0.000 0.226 308 R C 2.480 178.787 176.300 0.010 0.000 1.125 308 R CA 1.332 57.437 56.100 0.008 0.000 0.966 308 R CB -0.131 30.176 30.300 0.011 0.000 0.861 308 R HN 0.387 nan 8.270 nan 0.000 0.433 309 E N 0.036 120.245 120.200 0.014 0.000 2.190 309 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 309 E C -0.144 176.468 176.600 0.019 0.000 0.978 309 E CA 0.649 57.061 56.400 0.019 0.000 0.839 309 E CB 0.425 30.141 29.700 0.027 0.000 0.787 309 E HN -0.005 nan 8.360 nan 0.000 0.473 310 N N -0.242 118.467 118.700 0.015 0.000 2.716 310 N HA 0.150 4.889 4.740 -0.001 0.000 0.245 310 N C -2.436 173.075 175.510 0.001 0.000 1.495 310 N CA -1.487 51.571 53.050 0.014 0.000 0.759 310 N CB 1.232 39.734 38.487 0.025 0.000 1.261 310 N HN -0.057 nan 8.380 nan 0.000 0.515 311 P HA -0.188 nan 4.420 nan 0.000 0.218 311 P C 1.199 178.494 177.300 -0.009 0.000 1.148 311 P CA 1.052 64.147 63.100 -0.007 0.000 0.822 311 P CB 0.477 32.175 31.700 -0.004 0.000 0.784 312 Q N 0.014 119.813 119.800 -0.001 0.000 2.119 312 Q HA -0.141 4.199 4.340 -0.001 0.000 0.201 312 Q C 2.079 178.083 176.000 0.006 0.000 0.972 312 Q CA 1.065 56.871 55.803 0.005 0.000 0.847 312 Q CB -0.790 27.955 28.738 0.012 0.000 0.903 312 Q HN 0.128 nan 8.270 nan 0.000 0.433 313 L N 0.950 122.175 121.223 0.003 0.000 2.046 313 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 313 L C 2.354 179.174 176.870 -0.083 0.000 1.077 313 L CA 1.360 56.190 54.840 -0.017 0.000 0.747 313 L CB -0.905 41.147 42.059 -0.011 0.000 0.896 313 L HN 0.332 nan 8.230 nan 0.000 0.432 314 L N -0.553 120.623 121.223 -0.077 0.000 2.046 314 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 314 L C 2.543 179.366 176.870 -0.077 0.000 1.077 314 L CA 1.783 56.562 54.840 -0.102 0.000 0.747 314 L CB -0.621 41.400 42.059 -0.064 0.000 0.896 314 L HN 0.432 nan 8.230 nan 0.000 0.432 315 Q N -1.135 118.639 119.800 -0.042 0.000 2.061 315 Q HA -0.281 4.059 4.340 -0.001 0.000 0.204 315 Q C 2.224 178.212 176.000 -0.021 0.000 0.984 315 Q CA 2.133 57.919 55.803 -0.029 0.000 0.846 315 Q CB -0.255 28.474 28.738 -0.014 0.000 0.902 315 Q HN 0.652 nan 8.270 nan 0.000 0.421 316 Q N 0.266 120.069 119.800 0.005 0.000 2.050 316 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 316 Q C 2.150 178.198 176.000 0.080 0.000 0.980 316 Q CA 1.180 57.030 55.803 0.078 0.000 0.840 316 Q CB -0.171 28.638 28.738 0.117 0.000 0.898 316 Q HN 0.415 nan 8.270 nan 0.000 0.424 317 I N 0.494 121.029 120.570 -0.059 0.000 2.163 317 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 317 I C 2.235 178.337 176.117 -0.024 0.000 1.085 317 I CA 1.067 62.290 61.300 -0.127 0.000 1.347 317 I CB -0.220 37.498 38.000 -0.469 0.000 1.044 317 I HN 0.073 nan 8.210 nan 0.000 0.408 318 S N 0.096 115.766 115.700 -0.051 0.000 2.419 318 S HA -0.179 4.290 4.470 -0.001 0.000 0.233 318 S C 1.851 176.407 174.600 -0.075 0.000 1.016 318 S CA 0.988 59.163 58.200 -0.042 0.000 0.974 318 S CB -0.164 63.009 63.200 -0.045 0.000 0.786 318 S HN 0.433 nan 8.310 nan 0.000 0.492 319 Q N 0.487 120.200 119.800 -0.145 0.000 2.331 319 Q HA 0.097 4.437 4.340 -0.001 0.000 0.203 319 Q C 0.199 175.874 176.000 -0.540 0.000 0.944 319 Q CA 0.904 56.485 55.803 -0.370 0.000 0.892 319 Q CB -0.084 28.358 28.738 -0.492 0.000 0.983 319 Q HN 0.652 nan 8.270 nan 0.000 0.482 320 H N -0.400 118.731 119.070 0.102 0.000 2.716 320 H HA 0.280 4.835 4.556 -0.001 0.000 0.230 320 H C 0.436 175.908 175.328 0.241 0.000 1.401 320 H CA -0.163 56.007 56.048 0.204 0.000 1.168 320 H CB 0.445 30.423 29.762 0.360 0.000 1.935 320 H HN 0.224 nan 8.280 nan 0.000 0.538 321 Q N 0.567 120.499 119.800 0.220 0.000 2.135 321 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 321 Q C 1.408 177.556 176.000 0.246 0.000 0.981 321 Q CA 1.616 57.546 55.803 0.210 0.000 0.856 321 Q CB 0.340 29.154 28.738 0.127 0.000 0.902 321 Q HN 0.592 nan 8.270 nan 0.000 0.425 322 E N -0.519 119.817 120.200 0.226 0.000 2.051 322 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 322 E C 1.871 178.587 176.600 0.193 0.000 0.991 322 E CA 1.300 57.811 56.400 0.185 0.000 0.799 322 E CB -0.175 29.627 29.700 0.170 0.000 0.748 322 E HN 0.434 nan 8.360 nan 0.000 0.449 323 H N 0.234 119.401 119.070 0.162 0.000 2.319 323 H HA -0.178 4.377 4.556 -0.001 0.000 0.299 323 H C 1.839 177.226 175.328 0.100 0.000 1.092 323 H CA 1.927 58.008 56.048 0.056 0.000 1.302 323 H CB -0.472 29.248 29.762 -0.071 0.000 1.373 323 H HN 0.183 nan 8.280 nan 0.000 0.497 324 F N 0.432 120.329 119.950 -0.088 0.000 2.095 324 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 324 F C 2.088 177.854 175.800 -0.057 0.000 1.104 324 F CA 1.424 59.354 58.000 -0.117 0.000 1.232 324 F CB -0.097 38.920 39.000 0.029 0.000 0.987 324 F HN 0.202 nan 8.300 nan 0.000 0.475 325 I N 0.346 120.922 120.570 0.010 0.000 2.252 325 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 325 I C 2.435 178.470 176.117 -0.136 0.000 1.102 325 I CA 1.221 62.476 61.300 -0.074 0.000 1.385 325 I CB -1.406 36.621 38.000 0.045 0.000 1.064 325 I HN 0.350 nan 8.210 nan 0.000 0.414 326 Q N 1.080 120.822 119.800 -0.096 0.000 2.061 326 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 326 Q C 2.220 178.124 176.000 -0.160 0.000 0.984 326 Q CA 1.760 57.503 55.803 -0.100 0.000 0.846 326 Q CB -0.139 28.568 28.738 -0.052 0.000 0.902 326 Q HN 0.438 nan 8.270 nan 0.000 0.421 327 M N -0.009 119.443 119.600 -0.246 0.000 2.117 327 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 327 M C 2.388 178.547 176.300 -0.235 0.000 1.065 327 M CA 1.126 56.300 55.300 -0.210 0.000 1.114 327 M CB -0.300 32.159 32.600 -0.235 0.000 1.361 327 M HN 0.224 nan 8.290 nan 0.000 0.408 328 L N -0.052 120.940 121.223 -0.385 0.000 2.079 328 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 328 L C 1.650 178.341 176.870 -0.297 0.000 1.081 328 L CA 1.040 55.611 54.840 -0.449 0.000 0.752 328 L CB -0.602 41.167 42.059 -0.483 0.000 0.896 328 L HN 0.416 nan 8.230 nan 0.000 0.433 329 N N -0.352 118.222 118.700 -0.211 0.000 2.322 329 N HA -0.009 4.730 4.740 -0.001 0.000 0.194 329 N C 0.148 175.589 175.510 -0.116 0.000 1.126 329 N CA 0.115 53.079 53.050 -0.143 0.000 0.845 329 N CB 0.428 38.853 38.487 -0.103 0.000 0.976 329 N HN 0.376 nan 8.380 nan 0.000 0.475 330 E N 2.727 122.852 120.200 -0.125 0.000 2.180 330 E HA 0.149 4.498 4.350 -0.001 0.000 0.283 330 E C -2.292 174.252 176.600 -0.094 0.000 1.061 330 E CA -2.055 54.291 56.400 -0.091 0.000 0.861 330 E CB 1.021 30.676 29.700 -0.075 0.000 1.056 330 E HN 0.051 nan 8.360 nan 0.000 0.407 331 P HA -0.063 nan 4.420 nan 0.000 0.267 331 P C -0.814 176.449 177.300 -0.062 0.000 1.200 331 P CA 0.068 63.127 63.100 -0.069 0.000 0.772 331 P CB 0.923 32.592 31.700 -0.051 0.000 0.855 332 V N 1.653 121.529 119.914 -0.063 0.000 2.971 332 V HA 0.758 4.877 4.120 -0.001 0.000 0.309 332 V C -0.015 176.054 176.094 -0.043 0.000 1.130 332 V CA -0.456 61.814 62.300 -0.050 0.000 0.964 332 V CB 2.175 33.963 31.823 -0.057 0.000 1.029 332 V HN 0.749 nan 8.190 nan 0.000 0.427 333 G N 0.000 108.782 108.800 -0.031 0.000 5.446 333 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 333 G HA3 0.000 3.959 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