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 3m06_1_A DATA FIRST_RESID 267 DATA SEQUENCE ELLQRCESLE KKTATFENIV CVLNREVERV AMTAEACSRQ HRLDQDKIEA DATA SEQUENCE LSSKVQQLER SI 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 267 E HA 0.000 nan 4.350 nan 0.000 0.291 267 E C 0.000 176.598 176.600 -0.003 0.000 1.382 267 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 267 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 268 L N 1.129 122.351 121.223 -0.003 0.000 2.046 268 L HA 0.165 4.504 4.340 -0.002 0.000 0.208 268 L C 2.055 178.922 176.870 -0.004 0.000 1.077 268 L CA 1.648 56.486 54.840 -0.004 0.000 0.747 268 L CB -0.224 41.832 42.059 -0.004 0.000 0.896 268 L HN 0.324 nan 8.230 nan 0.000 0.432 269 L N -1.499 119.722 121.223 -0.003 0.000 2.141 269 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 269 L C 2.525 179.394 176.870 -0.002 0.000 1.094 269 L CA 0.939 55.778 54.840 -0.002 0.000 0.763 269 L CB -0.262 41.796 42.059 -0.002 0.000 0.908 269 L HN 0.328 nan 8.230 nan 0.000 0.437 270 Q N -0.135 119.664 119.800 -0.002 0.000 2.083 270 Q HA -0.127 4.212 4.340 -0.002 0.000 0.198 270 Q C 2.282 178.281 176.000 -0.002 0.000 0.969 270 Q CA 1.371 57.174 55.803 -0.001 0.000 0.838 270 Q CB 0.077 28.814 28.738 -0.001 0.000 0.900 270 Q HN 0.241 nan 8.270 nan 0.000 0.436 271 R N -1.013 119.485 120.500 -0.003 0.000 2.120 271 R HA -0.117 4.222 4.340 -0.002 0.000 0.234 271 R C 2.516 178.812 176.300 -0.006 0.000 1.123 271 R CA 1.205 57.302 56.100 -0.005 0.000 0.975 271 R CB -0.599 29.697 30.300 -0.006 0.000 0.866 271 R HN 0.367 nan 8.270 nan 0.000 0.446 272 C N 0.640 119.937 119.300 -0.006 0.000 2.457 272 C HA -0.021 4.438 4.460 -0.002 0.000 0.278 272 C C 2.552 177.539 174.990 -0.005 0.000 1.309 272 C CA 0.496 59.510 59.018 -0.007 0.000 1.735 272 C CB -0.577 27.160 27.740 -0.006 0.000 1.992 272 C HN 0.502 nan 8.230 nan 0.000 0.493 273 E N 0.497 120.695 120.200 -0.002 0.000 2.051 273 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 273 E C 2.184 178.785 176.600 0.001 0.000 0.991 273 E CA 1.618 58.018 56.400 0.000 0.000 0.799 273 E CB -0.187 29.514 29.700 0.001 0.000 0.748 273 E HN 0.638 nan 8.360 nan 0.000 0.449 274 S N 0.616 116.316 115.700 0.000 0.000 2.420 274 S HA -0.172 4.297 4.470 -0.002 0.000 0.237 274 S C 1.753 176.353 174.600 -0.001 0.000 1.023 274 S CA 0.782 58.982 58.200 0.001 0.000 0.991 274 S CB -0.137 63.062 63.200 -0.001 0.000 0.792 274 S HN 0.188 nan 8.310 nan 0.000 0.488 275 L N 1.303 122.523 121.223 -0.006 0.000 2.145 275 L HA 0.107 4.446 4.340 -0.002 0.000 0.201 275 L C 2.155 179.021 176.870 -0.008 0.000 1.075 275 L CA 1.442 56.275 54.840 -0.012 0.000 0.773 275 L CB -0.534 41.513 42.059 -0.020 0.000 0.936 275 L HN 0.167 nan 8.230 nan 0.000 0.451 276 E N -0.101 120.097 120.200 -0.003 0.000 2.097 276 E HA -0.318 4.030 4.350 -0.002 0.000 0.196 276 E C 2.209 178.817 176.600 0.014 0.000 1.000 276 E CA 1.790 58.192 56.400 0.004 0.000 0.804 276 E CB -0.286 29.416 29.700 0.004 0.000 0.740 276 E HN 0.544 nan 8.360 nan 0.000 0.454 277 K N 2.165 122.573 120.400 0.013 0.000 1.971 277 K HA -0.228 4.091 4.320 -0.002 0.000 0.221 277 K C 1.887 178.506 176.600 0.032 0.000 1.050 277 K CA 1.948 58.247 56.287 0.020 0.000 0.967 277 K CB -1.099 31.411 32.500 0.016 0.000 0.733 277 K HN 0.101 nan 8.250 nan 0.000 0.445 278 K N 0.067 120.483 120.400 0.027 0.000 2.218 278 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 278 K C 2.112 178.749 176.600 0.060 0.000 1.046 278 K CA 1.928 58.238 56.287 0.039 0.000 0.933 278 K CB -0.462 32.050 32.500 0.018 0.000 0.728 278 K HN 0.454 nan 8.250 nan 0.000 0.454 279 T N 0.005 114.580 114.554 0.035 0.000 2.985 279 T HA 0.037 4.386 4.350 -0.002 0.000 0.266 279 T C 1.594 176.370 174.700 0.127 0.000 1.076 279 T CA 1.026 63.151 62.100 0.041 0.000 1.135 279 T CB 0.021 68.883 68.868 -0.009 0.000 0.890 279 T HN 0.418 nan 8.240 nan 0.000 0.480 280 A N 0.612 123.488 122.820 0.094 0.000 2.030 280 A HA 0.072 4.391 4.320 -0.002 0.000 0.215 280 A C 2.429 180.067 177.584 0.091 0.000 1.164 280 A CA 1.132 53.222 52.037 0.088 0.000 0.697 280 A CB -0.678 18.353 19.000 0.051 0.000 0.827 280 A HN 0.394 nan 8.150 nan 0.000 0.457 281 T N -0.431 114.179 114.554 0.094 0.000 2.777 281 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 281 T C 1.607 176.362 174.700 0.092 0.000 1.040 281 T CA 1.559 63.704 62.100 0.075 0.000 1.141 281 T CB -0.413 68.495 68.868 0.068 0.000 0.868 281 T HN 0.509 nan 8.240 nan 0.000 0.444 282 F N 2.242 122.192 119.950 -0.000 0.000 2.095 282 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 282 F C 2.165 177.965 175.800 -0.000 0.000 1.104 282 F CA 1.543 59.543 58.000 -0.000 0.000 1.232 282 F CB -0.329 38.671 39.000 -0.000 0.000 0.987 282 F HN 0.191 nan 8.300 nan 0.000 0.475 283 E N 0.253 120.562 120.200 0.182 0.000 2.051 283 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 283 E C 2.074 178.617 176.600 -0.096 0.000 0.991 283 E CA 1.458 57.882 56.400 0.041 0.000 0.799 283 E CB -0.403 29.379 29.700 0.137 0.000 0.748 283 E HN 0.522 nan 8.360 nan 0.000 0.449 284 N N 0.804 119.476 118.700 -0.047 0.000 2.069 284 N HA -0.161 4.578 4.740 -0.002 0.000 0.191 284 N C 1.875 177.323 175.510 -0.103 0.000 1.031 284 N CA 1.030 54.047 53.050 -0.056 0.000 0.852 284 N CB -0.139 38.334 38.487 -0.023 0.000 1.018 284 N HN 0.107 nan 8.380 nan 0.000 0.423 285 I N 1.323 121.811 120.570 -0.136 0.000 2.185 285 I HA -0.202 3.967 4.170 -0.002 0.000 0.246 285 I C 2.388 178.374 176.117 -0.218 0.000 1.088 285 I CA 0.946 62.148 61.300 -0.163 0.000 1.347 285 I CB -1.347 36.546 38.000 -0.179 0.000 1.041 285 I HN -0.074 nan 8.210 nan 0.000 0.415 286 V N 0.201 119.910 119.914 -0.341 0.000 2.453 286 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 286 V C 2.689 178.688 176.094 -0.158 0.000 1.048 286 V CA 1.478 63.599 62.300 -0.298 0.000 1.049 286 V CB -0.503 31.064 31.823 -0.427 0.000 0.672 286 V HN 0.472 nan 8.190 nan 0.000 0.457 287 C N -0.550 118.676 119.300 -0.124 0.000 2.425 287 C HA -0.105 4.354 4.460 -0.002 0.000 0.277 287 C C 2.684 177.638 174.990 -0.060 0.000 1.280 287 C CA 0.717 59.693 59.018 -0.071 0.000 1.744 287 C CB -0.968 26.742 27.740 -0.049 0.000 1.989 287 C HN 0.437 nan 8.230 nan 0.000 0.491 288 V N 0.977 120.850 119.914 -0.068 0.000 2.244 288 V HA -0.225 3.894 4.120 -0.002 0.000 0.244 288 V C 2.446 178.508 176.094 -0.053 0.000 1.042 288 V CA 1.862 64.130 62.300 -0.053 0.000 1.006 288 V CB -0.839 30.954 31.823 -0.051 0.000 0.641 288 V HN 0.515 nan 8.190 nan 0.000 0.446 289 L N 1.444 122.626 121.223 -0.069 0.000 2.103 289 L HA -0.292 4.047 4.340 -0.002 0.000 0.215 289 L C 2.635 179.476 176.870 -0.049 0.000 1.080 289 L CA 2.443 57.246 54.840 -0.062 0.000 0.764 289 L CB -0.934 41.076 42.059 -0.081 0.000 0.890 289 L HN 0.698 nan 8.230 nan 0.000 0.435 290 N N 0.355 119.023 118.700 -0.052 0.000 2.135 290 N HA -0.233 4.506 4.740 -0.002 0.000 0.186 290 N C 2.106 177.600 175.510 -0.027 0.000 1.027 290 N CA 1.737 54.765 53.050 -0.037 0.000 0.849 290 N CB -0.177 38.288 38.487 -0.036 0.000 1.002 290 N HN 0.230 nan 8.380 nan 0.000 0.425 291 R N 1.160 121.643 120.500 -0.027 0.000 2.096 291 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 291 R C 2.041 178.329 176.300 -0.019 0.000 1.127 291 R CA 1.755 57.843 56.100 -0.020 0.000 0.968 291 R CB -1.686 28.602 30.300 -0.020 0.000 0.861 291 R HN 0.729 nan 8.270 nan 0.000 0.440 292 E N 0.104 120.290 120.200 -0.023 0.000 2.150 292 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 292 E C 1.896 178.485 176.600 -0.017 0.000 0.985 292 E CA 1.155 57.543 56.400 -0.019 0.000 0.814 292 E CB -0.015 29.671 29.700 -0.022 0.000 0.752 292 E HN 0.388 nan 8.360 nan 0.000 0.466 293 V N 1.360 121.263 119.914 -0.018 0.000 2.283 293 V HA -0.230 3.889 4.120 -0.002 0.000 0.243 293 V C 2.010 178.098 176.094 -0.011 0.000 1.039 293 V CA 2.076 64.367 62.300 -0.015 0.000 1.016 293 V CB -0.600 31.213 31.823 -0.016 0.000 0.650 293 V HN 0.280 nan 8.190 nan 0.000 0.449 294 E N 0.133 120.326 120.200 -0.012 0.000 2.136 294 E HA -0.321 4.028 4.350 -0.002 0.000 0.202 294 E C 2.438 179.033 176.600 -0.007 0.000 1.019 294 E CA 1.760 58.154 56.400 -0.009 0.000 0.819 294 E CB -0.304 29.391 29.700 -0.009 0.000 0.739 294 E HN 0.351 nan 8.360 nan 0.000 0.458 295 R N 1.286 121.781 120.500 -0.008 0.000 2.073 295 R HA -0.082 4.257 4.340 -0.002 0.000 0.229 295 R C 2.115 178.412 176.300 -0.006 0.000 1.120 295 R CA 1.135 57.231 56.100 -0.007 0.000 0.967 295 R CB -0.492 29.803 30.300 -0.008 0.000 0.862 295 R HN 0.130 nan 8.270 nan 0.000 0.436 296 V N 1.910 121.820 119.914 -0.007 0.000 2.307 296 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 296 V C 2.728 178.819 176.094 -0.004 0.000 1.045 296 V CA 1.796 64.092 62.300 -0.006 0.000 1.024 296 V CB -1.049 30.770 31.823 -0.007 0.000 0.651 296 V HN 0.472 nan 8.190 nan 0.000 0.449 297 A N -0.198 122.619 122.820 -0.004 0.000 1.986 297 A HA -0.285 4.034 4.320 -0.002 0.000 0.220 297 A C 2.514 180.098 177.584 -0.001 0.000 1.171 297 A CA 3.466 55.501 52.037 -0.003 0.000 0.640 297 A CB -0.671 18.327 19.000 -0.003 0.000 0.811 297 A HN 0.617 nan 8.150 nan 0.000 0.451 298 M N -1.718 117.881 119.600 -0.001 0.000 2.099 298 M HA -0.096 4.383 4.480 -0.002 0.000 0.262 298 M C 2.422 178.723 176.300 0.002 0.000 1.067 298 M CA 2.809 58.109 55.300 0.000 0.000 1.124 298 M CB -2.276 30.323 32.600 -0.001 0.000 1.353 298 M HN 0.459 nan 8.290 nan 0.000 0.410 299 T N 0.562 115.116 114.554 0.001 0.000 2.915 299 T HA 0.212 4.561 4.350 -0.002 0.000 0.269 299 T C 2.142 176.844 174.700 0.003 0.000 1.071 299 T CA 1.583 63.684 62.100 0.002 0.000 1.132 299 T CB -0.537 68.331 68.868 -0.000 0.000 0.878 299 T HN 0.786 nan 8.240 nan 0.000 0.479 300 A N 0.968 123.790 122.820 0.002 0.000 2.021 300 A HA 0.256 4.575 4.320 -0.002 0.000 0.216 300 A C 2.296 179.885 177.584 0.007 0.000 1.163 300 A CA 1.374 53.412 52.037 0.003 0.000 0.676 300 A CB -0.604 18.395 19.000 -0.001 0.000 0.818 300 A HN 0.550 nan 8.150 nan 0.000 0.453 301 E N -0.396 119.809 120.200 0.008 0.000 2.371 301 E HA 0.319 4.668 4.350 -0.002 0.000 0.194 301 E C 1.943 178.552 176.600 0.015 0.000 1.012 301 E CA 1.221 57.628 56.400 0.012 0.000 0.860 301 E CB -0.721 28.985 29.700 0.009 0.000 0.811 301 E HN 0.822 nan 8.360 nan 0.000 0.502 302 A N -0.409 122.419 122.820 0.013 0.000 1.975 302 A HA 0.035 4.353 4.320 -0.002 0.000 0.215 302 A C 2.483 180.079 177.584 0.021 0.000 1.170 302 A CA 1.053 53.098 52.037 0.014 0.000 0.656 302 A CB -0.936 18.070 19.000 0.009 0.000 0.821 302 A HN 0.594 nan 8.150 nan 0.000 0.449 303 C N -0.557 118.757 119.300 0.022 0.000 2.429 303 C HA -0.070 4.388 4.460 -0.002 0.000 0.277 303 C C 3.141 178.164 174.990 0.054 0.000 1.262 303 C CA 1.727 60.764 59.018 0.031 0.000 1.733 303 C CB -1.084 26.667 27.740 0.018 0.000 2.010 303 C HN 0.560 nan 8.230 nan 0.000 0.483 304 S N -0.312 115.419 115.700 0.050 0.000 2.447 304 S HA -0.052 4.417 4.470 -0.002 0.000 0.233 304 S C 2.091 176.740 174.600 0.081 0.000 1.006 304 S CA 1.468 59.716 58.200 0.080 0.000 0.957 304 S CB -0.261 62.971 63.200 0.054 0.000 0.773 304 S HN 0.795 nan 8.310 nan 0.000 0.507 305 R N 0.509 121.037 120.500 0.047 0.000 2.317 305 R HA 0.292 4.630 4.340 -0.002 0.000 0.208 305 R C 1.602 177.915 176.300 0.021 0.000 0.914 305 R CA 0.273 56.389 56.100 0.027 0.000 1.060 305 R CB -0.564 29.746 30.300 0.016 0.000 1.015 305 R HN 0.266 nan 8.270 nan 0.000 0.498 306 Q N -1.233 118.592 119.800 0.041 0.000 2.462 306 Q HA 0.028 4.367 4.340 -0.002 0.000 0.224 306 Q C 1.743 177.769 176.000 0.043 0.000 0.911 306 Q CA 0.934 56.758 55.803 0.034 0.000 0.925 306 Q CB -0.121 28.640 28.738 0.037 0.000 1.063 306 Q HN 0.860 nan 8.270 nan 0.000 0.572 307 H N 1.115 120.185 119.070 -0.001 0.000 2.456 307 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 307 H C 1.944 177.271 175.328 -0.001 0.000 1.079 307 H CA 1.858 57.906 56.048 -0.001 0.000 1.322 307 H CB 0.377 30.138 29.762 -0.001 0.000 1.388 307 H HN 0.150 nan 8.280 nan 0.000 0.538 308 R N 0.905 121.238 120.500 -0.278 0.000 2.096 308 R HA -0.039 4.300 4.340 -0.002 0.000 0.235 308 R C 2.885 179.051 176.300 -0.223 0.000 1.127 308 R CA 1.593 57.516 56.100 -0.294 0.000 0.968 308 R CB -1.825 28.414 30.300 -0.102 0.000 0.861 308 R HN 0.416 nan 8.270 nan 0.000 0.440 309 L N 0.537 121.678 121.223 -0.137 0.000 2.141 309 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 309 L C 2.071 178.884 176.870 -0.095 0.000 1.094 309 L CA 2.635 57.422 54.840 -0.089 0.000 0.763 309 L CB -0.871 41.159 42.059 -0.048 0.000 0.908 309 L HN 0.523 nan 8.230 nan 0.000 0.437 310 D N -0.917 119.409 120.400 -0.122 0.000 2.162 310 D HA 0.086 4.725 4.640 -0.002 0.000 0.205 310 D C 2.563 178.789 176.300 -0.123 0.000 0.964 310 D CA 1.633 55.583 54.000 -0.084 0.000 0.847 310 D CB -0.486 40.304 40.800 -0.016 0.000 0.988 310 D HN 0.600 nan 8.370 nan 0.000 0.480 311 Q N 0.754 120.368 119.800 -0.309 0.000 2.325 311 Q HA -0.141 4.198 4.340 -0.002 0.000 0.211 311 Q C 1.785 177.712 176.000 -0.120 0.000 0.988 311 Q CA 2.436 58.087 55.803 -0.253 0.000 0.887 311 Q CB -1.616 26.833 28.738 -0.481 0.000 0.915 311 Q HN 0.646 nan 8.270 nan 0.000 0.440 312 D N -0.781 119.549 120.400 -0.117 0.000 2.414 312 D HA 0.171 4.810 4.640 -0.002 0.000 0.237 312 D C 2.344 178.618 176.300 -0.044 0.000 0.975 312 D CA 1.885 55.844 54.000 -0.068 0.000 0.917 312 D CB -0.782 39.978 40.800 -0.067 0.000 1.061 312 D HN 0.707 nan 8.370 nan 0.000 0.480 313 K N 0.617 120.990 120.400 -0.045 0.000 2.063 313 K HA 0.052 4.371 4.320 -0.002 0.000 0.208 313 K C 2.167 178.757 176.600 -0.017 0.000 1.048 313 K CA 1.297 57.569 56.287 -0.027 0.000 0.928 313 K CB -0.973 31.513 32.500 -0.024 0.000 0.713 313 K HN 0.483 nan 8.250 nan 0.000 0.442 314 I N 1.176 121.737 120.570 -0.015 0.000 2.179 314 I HA -0.234 3.934 4.170 -0.002 0.000 0.242 314 I C 2.855 178.970 176.117 -0.002 0.000 1.088 314 I CA 2.290 63.588 61.300 -0.002 0.000 1.357 314 I CB -0.864 37.143 38.000 0.012 0.000 1.051 314 I HN 0.613 nan 8.210 nan 0.000 0.409 315 E N 0.808 121.004 120.200 -0.007 0.000 2.077 315 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 315 E C 2.247 178.844 176.600 -0.006 0.000 0.989 315 E CA 1.499 57.896 56.400 -0.005 0.000 0.800 315 E CB -0.920 28.775 29.700 -0.009 0.000 0.746 315 E HN 0.679 nan 8.360 nan 0.000 0.452 316 A N -0.219 122.595 122.820 -0.010 0.000 1.933 316 A HA 0.142 4.461 4.320 -0.002 0.000 0.218 316 A C 2.202 179.782 177.584 -0.005 0.000 1.175 316 A CA 1.591 53.623 52.037 -0.009 0.000 0.628 316 A CB -0.112 18.881 19.000 -0.011 0.000 0.814 316 A HN 0.411 nan 8.150 nan 0.000 0.444 317 L N -0.750 120.471 121.223 -0.005 0.000 2.592 317 L HA 0.156 4.495 4.340 -0.002 0.000 0.227 317 L C 2.338 179.208 176.870 -0.000 0.000 1.127 317 L CA 1.320 56.158 54.840 -0.002 0.000 0.884 317 L CB -0.197 41.860 42.059 -0.002 0.000 1.065 317 L HN 0.375 nan 8.230 nan 0.000 0.457 318 S N -1.140 114.560 115.700 0.000 0.000 2.470 318 S HA -0.070 4.398 4.470 -0.002 0.000 0.225 318 S C 2.047 176.648 174.600 0.001 0.000 1.006 318 S CA 1.237 59.438 58.200 0.002 0.000 0.934 318 S CB 0.109 63.311 63.200 0.004 0.000 0.778 318 S HN 0.566 nan 8.310 nan 0.000 0.517 319 S N -0.286 115.414 115.700 0.000 0.000 2.527 319 S HA 0.316 4.785 4.470 -0.002 0.000 0.227 319 S C 1.646 176.246 174.600 -0.001 0.000 1.059 319 S CA -0.374 57.826 58.200 -0.000 0.000 0.919 319 S CB -0.248 62.952 63.200 -0.001 0.000 0.805 319 S HN 0.143 nan 8.310 nan 0.000 0.500 320 K N 2.141 122.541 120.400 -0.001 0.000 2.209 320 K HA 0.054 4.373 4.320 -0.002 0.000 0.204 320 K C 2.221 178.821 176.600 -0.001 0.000 1.048 320 K CA 1.415 57.701 56.287 -0.001 0.000 0.940 320 K CB -0.795 31.704 32.500 -0.002 0.000 0.729 320 K HN 0.603 nan 8.250 nan 0.000 0.451 321 V N -1.615 118.299 119.914 -0.000 0.000 2.878 321 V HA 0.005 4.124 4.120 -0.002 0.000 0.250 321 V C 2.223 178.318 176.094 0.001 0.000 1.075 321 V CA 0.749 63.049 62.300 0.000 0.000 1.096 321 V CB -0.210 31.614 31.823 0.001 0.000 0.724 321 V HN 0.036 nan 8.190 nan 0.000 0.467 322 Q N 0.596 120.397 119.800 0.001 0.000 2.172 322 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 322 Q C 2.275 178.276 176.000 0.000 0.000 0.964 322 Q CA 2.037 57.841 55.803 0.001 0.000 0.855 322 Q CB -0.158 28.580 28.738 0.001 0.000 0.918 322 Q HN 0.853 nan 8.270 nan 0.000 0.444 323 Q N -0.221 119.579 119.800 0.000 0.000 2.049 323 Q HA -0.048 4.291 4.340 -0.002 0.000 0.198 323 Q C 1.934 177.934 176.000 -0.000 0.000 0.971 323 Q CA 0.757 56.560 55.803 -0.000 0.000 0.833 323 Q CB 0.062 28.800 28.738 -0.001 0.000 0.896 323 Q HN 0.360 nan 8.270 nan 0.000 0.434 324 L N 0.390 121.613 121.223 -0.000 0.000 2.622 324 L HA -0.066 4.273 4.340 -0.002 0.000 0.233 324 L C 2.233 179.103 176.870 0.000 0.000 1.156 324 L CA 0.840 55.680 54.840 -0.000 0.000 0.866 324 L CB -0.461 41.598 42.059 -0.000 0.000 0.980 324 L HN 0.327 nan 8.230 nan 0.000 0.448 325 E N 1.341 121.541 120.200 0.000 0.000 2.251 325 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 325 E C 2.161 178.761 176.600 0.000 0.000 0.964 325 E CA 0.586 56.986 56.400 0.000 0.000 0.868 325 E CB -0.092 29.609 29.700 0.001 0.000 0.828 325 E HN 0.650 nan 8.360 nan 0.000 0.481 326 R N -0.185 120.315 120.500 0.000 0.000 2.093 326 R HA 0.134 4.473 4.340 -0.002 0.000 0.224 326 R C 2.215 178.515 176.300 0.000 0.000 1.101 326 R CA 1.403 57.503 56.100 0.000 0.000 0.979 326 R CB -0.471 29.829 30.300 0.000 0.000 0.877 326 R HN 0.136 nan 8.270 nan 0.000 0.441 327 S N 0.172 115.872 115.700 0.000 0.000 2.584 327 S HA 0.114 4.583 4.470 -0.002 0.000 0.240 327 S C 0.635 175.235 174.600 0.000 0.000 0.975 327 S CA 0.591 58.791 58.200 -0.000 0.000 0.949 327 S CB -0.299 62.901 63.200 -0.000 0.000 0.761 327 S HN 0.253 nan 8.310 nan 0.000 0.536 328 I N 0.000 120.570 120.570 0.000 0.000 0.000 328 I HA 0.000 4.169 4.170 -0.002 0.000 0.000 328 I CA 0.000 61.300 61.300 0.000 0.000 0.000 328 I CB 0.000 38.000 38.000 0.000 0.000 0.000 328 I HN 0.000 nan 8.210 nan 0.000 0.000