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 2f6m_1_A DATA FIRST_RESID 321 DATA SEQUENCE MTDGLNQLYN LVAQDYALTD TIEALSRMLH RGTIPLDTFV KQGRELARQQ DATA SEQUENCE FLVRWHIQRI TSPLS 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 321 M HA 0.000 nan 4.480 nan 0.000 0.227 321 M C 0.000 176.283 176.300 -0.028 0.000 1.140 321 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 321 M CB 0.000 32.564 32.600 -0.059 0.000 1.302 322 T N -2.544 111.998 114.554 -0.020 0.000 2.795 322 T HA 0.100 4.450 4.350 -0.001 0.000 0.314 322 T C 0.506 175.202 174.700 -0.007 0.000 1.069 322 T CA -0.041 62.053 62.100 -0.011 0.000 1.071 322 T CB 0.500 69.364 68.868 -0.006 0.000 0.988 322 T HN 0.616 nan 8.240 nan 0.000 0.543 323 D N 1.889 122.288 120.400 -0.001 0.000 2.123 323 D HA -0.066 4.574 4.640 -0.001 0.000 0.196 323 D C 2.330 178.634 176.300 0.007 0.000 0.992 323 D CA 1.799 55.802 54.000 0.005 0.000 0.833 323 D CB -1.003 39.803 40.800 0.010 0.000 0.954 323 D HN 0.824 nan 8.370 nan 0.000 0.455 324 G N 0.716 109.520 108.800 0.007 0.000 2.421 324 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 324 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 324 G C 1.826 176.729 174.900 0.005 0.000 1.171 324 G CA 0.342 45.446 45.100 0.007 0.000 0.775 324 G HN 0.253 nan 8.290 nan 0.000 0.543 325 L N 0.090 121.317 121.223 0.006 0.000 2.109 325 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 325 L C 2.700 179.590 176.870 0.032 0.000 1.086 325 L CA 0.929 55.777 54.840 0.014 0.000 0.760 325 L CB -0.479 41.580 42.059 0.000 0.000 0.910 325 L HN 0.277 nan 8.230 nan 0.000 0.437 326 N N -0.555 118.154 118.700 0.014 0.000 2.069 326 N HA -0.286 4.454 4.740 -0.001 0.000 0.191 326 N C 1.864 177.410 175.510 0.060 0.000 1.031 326 N CA 1.228 54.295 53.050 0.027 0.000 0.852 326 N CB -0.103 38.386 38.487 0.003 0.000 1.018 326 N HN 0.350 nan 8.380 nan 0.000 0.423 327 Q N 0.672 120.486 119.800 0.023 0.000 2.061 327 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 327 Q C 2.157 178.135 176.000 -0.036 0.000 0.984 327 Q CA 1.266 57.062 55.803 -0.011 0.000 0.846 327 Q CB -0.072 28.646 28.738 -0.034 0.000 0.902 327 Q HN 0.304 nan 8.270 nan 0.000 0.421 328 L N -0.035 121.177 121.223 -0.018 0.000 2.056 328 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 328 L C 2.173 179.045 176.870 0.005 0.000 1.078 328 L CA 1.908 56.731 54.840 -0.030 0.000 0.749 328 L CB -0.930 41.124 42.059 -0.008 0.000 0.901 328 L HN 0.357 nan 8.230 nan 0.000 0.433 329 Y N 0.373 120.640 120.300 -0.054 0.000 2.145 329 Y HA -0.289 4.261 4.550 -0.001 0.000 0.286 329 Y C 2.384 178.256 175.900 -0.046 0.000 1.145 329 Y CA 2.131 60.200 58.100 -0.051 0.000 1.148 329 Y CB -0.255 38.176 38.460 -0.048 0.000 0.981 329 Y HN 0.349 nan 8.280 nan 0.000 0.507 330 N N 0.471 119.231 118.700 0.100 0.000 2.120 330 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 330 N C 1.906 177.381 175.510 -0.058 0.000 1.024 330 N CA 1.761 54.828 53.050 0.028 0.000 0.852 330 N CB -0.637 37.890 38.487 0.067 0.000 1.003 330 N HN 0.415 nan 8.380 nan 0.000 0.424 331 L N 0.236 121.416 121.223 -0.071 0.000 2.046 331 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 331 L C 2.187 179.024 176.870 -0.056 0.000 1.077 331 L CA 0.706 55.503 54.840 -0.072 0.000 0.747 331 L CB -0.398 41.583 42.059 -0.129 0.000 0.896 331 L HN -0.020 nan 8.230 nan 0.000 0.432 332 V N -0.006 119.849 119.914 -0.099 0.000 2.295 332 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 332 V C 2.757 178.808 176.094 -0.073 0.000 1.049 332 V CA 1.796 64.054 62.300 -0.069 0.000 1.024 332 V CB -0.951 30.775 31.823 -0.162 0.000 0.648 332 V HN 0.484 nan 8.190 nan 0.000 0.447 333 A N -0.727 121.931 122.820 -0.271 0.000 1.908 333 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 333 A C 2.185 179.751 177.584 -0.029 0.000 1.181 333 A CA 2.120 54.023 52.037 -0.224 0.000 0.627 333 A CB -0.523 18.303 19.000 -0.290 0.000 0.818 333 A HN 0.626 nan 8.150 nan 0.000 0.445 334 Q N -1.016 118.774 119.800 -0.017 0.000 2.124 334 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 334 Q C 1.841 177.870 176.000 0.049 0.000 0.977 334 Q CA 1.580 57.396 55.803 0.022 0.000 0.850 334 Q CB -0.233 28.515 28.738 0.017 0.000 0.901 334 Q HN 0.784 nan 8.270 nan 0.000 0.429 335 D N -0.613 119.827 120.400 0.066 0.000 2.117 335 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 335 D C 1.295 177.621 176.300 0.042 0.000 0.987 335 D CA 1.173 55.205 54.000 0.054 0.000 0.829 335 D CB 0.029 40.862 40.800 0.056 0.000 0.961 335 D HN 0.223 nan 8.370 nan 0.000 0.460 336 Y N 0.365 120.634 120.300 -0.051 0.000 2.242 336 Y HA 0.057 4.606 4.550 -0.001 0.000 0.291 336 Y C 2.401 178.285 175.900 -0.026 0.000 1.137 336 Y CA 1.088 59.163 58.100 -0.042 0.000 1.181 336 Y CB -0.686 37.737 38.460 -0.061 0.000 0.989 336 Y HN 0.037 nan 8.280 nan 0.000 0.527 337 A N -0.143 122.751 122.820 0.122 0.000 1.902 337 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 337 A C 2.230 179.836 177.584 0.038 0.000 1.181 337 A CA 1.464 53.541 52.037 0.065 0.000 0.623 337 A CB -1.053 17.975 19.000 0.047 0.000 0.818 337 A HN 0.460 nan 8.150 nan 0.000 0.443 338 L N -0.850 120.390 121.223 0.028 0.000 2.046 338 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 338 L C 2.794 179.664 176.870 -0.001 0.000 1.077 338 L CA 1.744 56.592 54.840 0.013 0.000 0.747 338 L CB -0.814 41.253 42.059 0.014 0.000 0.896 338 L HN 0.329 nan 8.230 nan 0.000 0.432 339 T N -1.205 113.334 114.554 -0.025 0.000 2.746 339 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 339 T C 1.656 176.346 174.700 -0.016 0.000 1.039 339 T CA 1.582 63.654 62.100 -0.047 0.000 1.142 339 T CB -0.279 68.505 68.868 -0.139 0.000 0.866 339 T HN 0.428 nan 8.240 nan 0.000 0.444 340 D N 0.553 120.954 120.400 0.002 0.000 2.123 340 D HA -0.129 4.511 4.640 -0.001 0.000 0.196 340 D C 1.877 178.192 176.300 0.025 0.000 0.992 340 D CA 1.422 55.434 54.000 0.021 0.000 0.833 340 D CB 0.052 40.876 40.800 0.040 0.000 0.954 340 D HN 0.328 nan 8.370 nan 0.000 0.455 341 T N 0.862 115.430 114.554 0.024 0.000 2.812 341 T HA -0.032 4.317 4.350 -0.001 0.000 0.264 341 T C 2.214 176.936 174.700 0.036 0.000 1.042 341 T CA 0.506 62.622 62.100 0.026 0.000 1.140 341 T CB -0.068 68.810 68.868 0.017 0.000 0.870 341 T HN 0.190 nan 8.240 nan 0.000 0.445 342 I N 1.027 121.615 120.570 0.031 0.000 2.226 342 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 342 I C 2.773 178.962 176.117 0.119 0.000 1.100 342 I CA 1.139 62.474 61.300 0.058 0.000 1.374 342 I CB -0.273 37.749 38.000 0.037 0.000 1.057 342 I HN 0.165 nan 8.210 nan 0.000 0.413 343 E N 0.847 121.087 120.200 0.066 0.000 2.072 343 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 343 E C 2.353 178.980 176.600 0.046 0.000 0.985 343 E CA 1.361 57.787 56.400 0.044 0.000 0.801 343 E CB -0.261 29.442 29.700 0.007 0.000 0.750 343 E HN 0.485 nan 8.360 nan 0.000 0.452 344 A N 1.393 124.243 122.820 0.050 0.000 1.883 344 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 344 A C 2.400 180.037 177.584 0.088 0.000 1.186 344 A CA 1.304 53.371 52.037 0.051 0.000 0.624 344 A CB -0.823 18.203 19.000 0.044 0.000 0.822 344 A HN 0.186 nan 8.150 nan 0.000 0.444 345 L N -0.702 120.608 121.223 0.145 0.000 2.083 345 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 345 L C 2.933 180.002 176.870 0.333 0.000 1.083 345 L CA 1.471 56.465 54.840 0.258 0.000 0.752 345 L CB -0.425 41.804 42.059 0.283 0.000 0.899 345 L HN 0.524 nan 8.230 nan 0.000 0.433 346 S N -0.068 115.815 115.700 0.303 0.000 2.368 346 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 346 S C 2.158 176.740 174.600 -0.031 0.000 1.030 346 S CA 1.171 59.421 58.200 0.084 0.000 0.999 346 S CB -0.072 63.172 63.200 0.072 0.000 0.844 346 S HN 0.326 nan 8.310 nan 0.000 0.459 347 R N 0.073 120.544 120.500 -0.049 0.000 2.081 347 R HA 0.012 4.351 4.340 -0.001 0.000 0.235 347 R C 2.560 178.869 176.300 0.014 0.000 1.131 347 R CA 1.756 57.813 56.100 -0.071 0.000 0.960 347 R CB -0.411 29.859 30.300 -0.050 0.000 0.856 347 R HN 0.483 nan 8.270 nan 0.000 0.436 348 M N 0.316 119.943 119.600 0.044 0.000 2.117 348 M HA -0.176 4.304 4.480 -0.001 0.000 0.262 348 M C 2.307 178.635 176.300 0.046 0.000 1.065 348 M CA 1.376 56.708 55.300 0.054 0.000 1.114 348 M CB -0.355 32.291 32.600 0.076 0.000 1.361 348 M HN 0.132 nan 8.290 nan 0.000 0.408 349 L N -0.048 121.192 121.223 0.028 0.000 1.994 349 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 349 L C 2.431 179.274 176.870 -0.045 0.000 1.071 349 L CA 1.983 56.782 54.840 -0.067 0.000 0.745 349 L CB -0.812 41.027 42.059 -0.367 0.000 0.892 349 L HN 0.309 nan 8.230 nan 0.000 0.431 350 H N -1.312 117.669 119.070 -0.149 0.000 2.422 350 H HA -0.157 4.399 4.556 -0.001 0.000 0.298 350 H C 2.108 177.397 175.328 -0.064 0.000 1.098 350 H CA 1.325 57.309 56.048 -0.106 0.000 1.315 350 H CB 0.217 29.924 29.762 -0.092 0.000 1.382 350 H HN 0.206 nan 8.280 nan 0.000 0.523 351 R N 0.298 120.844 120.500 0.077 0.000 2.153 351 R HA -0.012 4.328 4.340 -0.001 0.000 0.218 351 R C 1.343 177.651 176.300 0.013 0.000 1.072 351 R CA 0.938 57.060 56.100 0.036 0.000 0.990 351 R CB -0.007 30.311 30.300 0.030 0.000 0.889 351 R HN 0.469 nan 8.270 nan 0.000 0.452 352 G N -1.700 107.102 108.800 0.005 0.000 2.141 352 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.231 352 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.231 352 G C 0.776 175.682 174.900 0.010 0.000 0.984 352 G CA 0.627 45.726 45.100 -0.003 0.000 0.660 352 G HN 0.377 nan 8.290 nan 0.000 0.525 353 T N 0.284 114.849 114.554 0.019 0.000 2.995 353 T HA 0.301 4.650 4.350 -0.001 0.000 0.269 353 T C 1.276 175.996 174.700 0.033 0.000 1.091 353 T CA 1.382 63.497 62.100 0.025 0.000 1.128 353 T CB -0.027 68.858 68.868 0.029 0.000 0.891 353 T HN 1.133 nan 8.240 nan 0.000 0.492 354 I N -1.530 119.065 120.570 0.042 0.000 2.730 354 I HA 0.641 4.810 4.170 -0.001 0.000 0.298 354 I C -3.235 172.914 176.117 0.052 0.000 1.089 354 I CA -3.298 58.036 61.300 0.056 0.000 1.041 354 I CB 2.030 40.084 38.000 0.090 0.000 1.235 354 I HN -0.305 nan 8.210 nan 0.000 0.423 355 P HA 0.146 nan 4.420 nan 0.000 0.272 355 P C 0.474 177.819 177.300 0.074 0.000 1.230 355 P CA -0.548 62.579 63.100 0.045 0.000 0.788 355 P CB 0.834 32.557 31.700 0.038 0.000 0.949 356 L N 2.159 123.415 121.223 0.056 0.000 2.042 356 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 356 L C 1.612 178.556 176.870 0.123 0.000 1.076 356 L CA 1.981 56.871 54.840 0.082 0.000 0.749 356 L CB -1.266 40.814 42.059 0.034 0.000 0.893 356 L HN 0.423 nan 8.230 nan 0.000 0.432 357 D N -2.635 117.811 120.400 0.076 0.000 2.178 357 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 357 D C 1.601 177.938 176.300 0.061 0.000 0.980 357 D CA 1.732 55.768 54.000 0.059 0.000 0.842 357 D CB -0.449 40.372 40.800 0.035 0.000 0.948 357 D HN 0.375 nan 8.370 nan 0.000 0.472 358 T N 0.428 115.028 114.554 0.077 0.000 2.851 358 T HA -0.070 4.280 4.350 -0.001 0.000 0.262 358 T C 1.518 176.265 174.700 0.079 0.000 1.043 358 T CA 0.483 62.622 62.100 0.065 0.000 1.140 358 T CB -0.517 68.391 68.868 0.067 0.000 0.872 358 T HN 0.151 nan 8.240 nan 0.000 0.446 359 F N 2.128 122.085 119.950 0.011 0.000 2.095 359 F HA -0.143 4.383 4.527 -0.000 0.000 0.298 359 F C 2.179 177.986 175.800 0.012 0.000 1.104 359 F CA 0.928 58.938 58.000 0.016 0.000 1.232 359 F CB -0.603 38.410 39.000 0.023 0.000 0.987 359 F HN -0.104 nan 8.300 nan 0.000 0.475 360 V N 0.955 120.898 119.914 0.049 0.000 2.295 360 V HA -0.333 3.786 4.120 -0.001 0.000 0.246 360 V C 2.515 178.530 176.094 -0.132 0.000 1.049 360 V CA 2.386 64.660 62.300 -0.044 0.000 1.024 360 V CB -0.838 31.025 31.823 0.067 0.000 0.648 360 V HN 0.350 nan 8.190 nan 0.000 0.447 361 K N -0.295 120.059 120.400 -0.077 0.000 1.991 361 K HA -0.242 4.078 4.320 -0.001 0.000 0.212 361 K C 2.272 178.804 176.600 -0.113 0.000 1.049 361 K CA 1.970 58.212 56.287 -0.074 0.000 0.932 361 K CB -0.172 32.305 32.500 -0.038 0.000 0.717 361 K HN 0.526 nan 8.250 nan 0.000 0.441 362 Q N -0.660 119.059 119.800 -0.136 0.000 2.083 362 Q HA -0.064 4.276 4.340 -0.001 0.000 0.198 362 Q C 2.223 178.087 176.000 -0.226 0.000 0.969 362 Q CA 1.268 56.987 55.803 -0.141 0.000 0.838 362 Q CB -0.157 28.522 28.738 -0.100 0.000 0.900 362 Q HN 0.540 nan 8.270 nan 0.000 0.436 363 G N 1.360 109.896 108.800 -0.439 0.000 2.446 363 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 363 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 363 G C 1.458 176.179 174.900 -0.299 0.000 1.168 363 G CA 0.545 45.306 45.100 -0.565 0.000 0.771 363 G HN 0.179 nan 8.290 nan 0.000 0.551 364 R N -0.054 120.306 120.500 -0.234 0.000 2.081 364 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 364 R C 2.499 178.744 176.300 -0.091 0.000 1.131 364 R CA 1.418 57.442 56.100 -0.128 0.000 0.960 364 R CB -0.212 30.029 30.300 -0.097 0.000 0.856 364 R HN 0.371 nan 8.270 nan 0.000 0.436 365 E N 1.115 121.260 120.200 -0.091 0.000 2.051 365 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 365 E C 1.886 178.460 176.600 -0.043 0.000 0.991 365 E CA 1.300 57.665 56.400 -0.059 0.000 0.799 365 E CB -0.249 29.418 29.700 -0.054 0.000 0.748 365 E HN 0.243 nan 8.360 nan 0.000 0.449 366 L N -0.138 121.050 121.223 -0.058 0.000 2.046 366 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 366 L C 2.540 179.403 176.870 -0.011 0.000 1.077 366 L CA 1.197 56.017 54.840 -0.034 0.000 0.747 366 L CB -0.614 41.417 42.059 -0.047 0.000 0.896 366 L HN 0.196 nan 8.230 nan 0.000 0.432 367 A N -0.099 122.706 122.820 -0.025 0.000 1.933 367 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 367 A C 2.458 180.073 177.584 0.051 0.000 1.175 367 A CA 1.608 53.653 52.037 0.014 0.000 0.628 367 A CB -0.579 18.420 19.000 -0.002 0.000 0.814 367 A HN 0.335 nan 8.150 nan 0.000 0.444 368 R N -0.312 120.197 120.500 0.016 0.000 2.080 368 R HA -0.207 4.133 4.340 -0.001 0.000 0.236 368 R C 2.337 178.687 176.300 0.083 0.000 1.137 368 R CA 2.044 58.158 56.100 0.024 0.000 0.943 368 R CB -0.386 29.902 30.300 -0.020 0.000 0.846 368 R HN 0.702 nan 8.270 nan 0.000 0.431 369 Q N -0.118 119.716 119.800 0.056 0.000 2.135 369 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 369 Q C 2.171 178.229 176.000 0.097 0.000 0.981 369 Q CA 1.893 57.737 55.803 0.068 0.000 0.856 369 Q CB -0.080 28.682 28.738 0.040 0.000 0.902 369 Q HN 0.487 nan 8.270 nan 0.000 0.425 370 Q N 0.066 119.924 119.800 0.096 0.000 2.119 370 Q HA -0.177 4.163 4.340 -0.001 0.000 0.201 370 Q C 1.769 177.852 176.000 0.137 0.000 0.972 370 Q CA 1.023 56.881 55.803 0.092 0.000 0.847 370 Q CB -0.129 28.648 28.738 0.065 0.000 0.903 370 Q HN 0.358 nan 8.270 nan 0.000 0.433 371 F N 0.214 120.192 119.950 0.046 0.000 2.091 371 F HA -0.283 4.244 4.527 -0.001 0.000 0.299 371 F C 1.515 177.395 175.800 0.133 0.000 1.103 371 F CA 1.134 59.183 58.000 0.081 0.000 1.228 371 F CB -0.046 38.982 39.000 0.047 0.000 0.984 371 F HN 0.162 nan 8.300 nan 0.000 0.477 372 L N -0.392 120.978 121.223 0.244 0.000 2.109 372 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 372 L C 2.529 179.496 176.870 0.163 0.000 1.086 372 L CA 1.025 55.967 54.840 0.170 0.000 0.760 372 L CB -1.574 40.564 42.059 0.132 0.000 0.910 372 L HN 0.066 nan 8.230 nan 0.000 0.437 373 V N -0.216 119.778 119.914 0.133 0.000 2.287 373 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 373 V C 2.712 178.864 176.094 0.097 0.000 1.053 373 V CA 1.685 64.059 62.300 0.124 0.000 1.027 373 V CB -0.505 31.364 31.823 0.077 0.000 0.646 373 V HN 0.405 nan 8.190 nan 0.000 0.447 374 R N -1.372 119.145 120.500 0.029 0.000 2.092 374 R HA -0.155 4.185 4.340 -0.001 0.000 0.231 374 R C 2.233 178.502 176.300 -0.051 0.000 1.119 374 R CA 1.580 57.658 56.100 -0.036 0.000 0.970 374 R CB -0.344 29.901 30.300 -0.092 0.000 0.864 374 R HN 0.668 nan 8.270 nan 0.000 0.440 375 W N 1.223 122.360 121.300 -0.272 0.000 2.338 375 W HA -0.246 4.414 4.660 -0.000 0.000 0.304 375 W C 1.728 178.220 176.519 -0.045 0.000 1.212 375 W CA 1.808 59.012 57.345 -0.236 0.000 1.264 375 W CB -0.505 28.791 29.460 -0.274 0.000 1.142 375 W HN 0.301 nan 8.180 nan 0.000 0.512 376 H N -0.350 118.812 119.070 0.153 0.000 2.353 376 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 376 H C 2.455 177.781 175.328 -0.004 0.000 1.090 376 H CA 2.183 58.287 56.048 0.094 0.000 1.327 376 H CB -0.225 29.593 29.762 0.093 0.000 1.383 376 H HN 0.026 nan 8.280 nan 0.000 0.508 377 I N 0.463 121.084 120.570 0.086 0.000 2.163 377 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 377 I C 2.656 178.745 176.117 -0.048 0.000 1.085 377 I CA 1.429 62.718 61.300 -0.017 0.000 1.347 377 I CB -0.270 37.713 38.000 -0.028 0.000 1.044 377 I HN 0.354 nan 8.210 nan 0.000 0.408 378 Q N 1.229 120.964 119.800 -0.108 0.000 2.096 378 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 378 Q C 2.232 178.128 176.000 -0.175 0.000 0.982 378 Q CA 1.726 57.418 55.803 -0.184 0.000 0.850 378 Q CB -0.195 28.348 28.738 -0.325 0.000 0.901 378 Q HN 0.281 nan 8.270 nan 0.000 0.422 379 R N -0.539 119.865 120.500 -0.160 0.000 2.096 379 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 379 R C 2.283 178.576 176.300 -0.012 0.000 1.127 379 R CA 1.566 57.613 56.100 -0.089 0.000 0.968 379 R CB -0.310 29.985 30.300 -0.009 0.000 0.861 379 R HN 0.375 nan 8.270 nan 0.000 0.440 380 I N -0.161 120.424 120.570 0.025 0.000 2.233 380 I HA -0.208 3.962 4.170 -0.001 0.000 0.243 380 I C 2.203 178.311 176.117 -0.014 0.000 1.093 380 I CA 1.573 62.883 61.300 0.016 0.000 1.380 380 I CB -0.262 37.739 38.000 0.002 0.000 1.067 380 I HN 0.255 nan 8.210 nan 0.000 0.413 381 T N -2.372 112.162 114.554 -0.033 0.000 3.129 381 T HA 0.018 4.368 4.350 -0.001 0.000 0.251 381 T C 1.846 176.520 174.700 -0.044 0.000 1.117 381 T CA 0.501 62.580 62.100 -0.035 0.000 1.034 381 T CB -0.340 68.506 68.868 -0.037 0.000 0.968 381 T HN 0.389 nan 8.240 nan 0.000 0.526 382 S N 2.231 117.897 115.700 -0.057 0.000 2.407 382 S HA -0.044 4.426 4.470 -0.001 0.000 0.235 382 S C -1.404 173.170 174.600 -0.042 0.000 1.036 382 S CA 0.207 58.370 58.200 -0.063 0.000 1.013 382 S CB -2.097 61.055 63.200 -0.079 0.000 0.820 382 S HN 0.419 nan 8.310 nan 0.000 0.476 383 P HA 0.251 nan 4.420 nan 0.000 0.254 383 P C -0.059 177.228 177.300 -0.021 0.000 1.467 383 P CA 0.028 63.115 63.100 -0.022 0.000 1.281 383 P CB -0.783 30.908 31.700 -0.015 0.000 1.754 384 L N 0.515 121.724 121.223 -0.024 0.000 4.204 384 L HA -0.353 3.987 4.340 -0.001 0.000 0.486 384 L C 0.714 177.573 176.870 -0.019 0.000 1.072 384 L CA 0.322 55.149 54.840 -0.022 0.000 0.798 384 L CB -2.207 39.842 42.059 -0.016 0.000 1.766 384 L HN 0.426 nan 8.230 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