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 1nbf_1_C DATA FIRST_RESID 301 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 301 M HA 0.000 nan 4.480 nan 0.000 0.000 301 M C 0.000 176.219 176.300 -0.134 0.000 0.000 301 M CA 0.000 55.245 55.300 -0.092 0.000 0.000 301 M CB 0.000 32.546 32.600 -0.090 0.000 0.000 302 Q N 3.144 122.837 119.800 -0.177 0.000 2.290 302 Q HA 0.798 5.137 4.340 -0.002 0.000 0.259 302 Q C -1.351 174.371 176.000 -0.463 0.000 0.941 302 Q CA -0.727 54.912 55.803 -0.274 0.000 0.912 302 Q CB 1.460 30.047 28.738 -0.253 0.000 1.244 302 Q HN 0.741 nan 8.270 nan 0.000 0.441 303 I N -0.401 119.875 120.570 -0.490 0.000 3.170 303 I HA 0.667 4.836 4.170 -0.002 0.000 0.312 303 I C -1.332 174.376 176.117 -0.681 0.000 1.085 303 I CA -1.256 59.688 61.300 -0.593 0.000 0.999 303 I CB 1.764 39.570 38.000 -0.324 0.000 1.233 303 I HN 0.455 nan 8.210 nan 0.000 0.467 304 F N 1.334 121.235 119.950 -0.082 0.000 2.556 304 F HA 0.763 5.289 4.527 -0.002 0.000 0.327 304 F C -0.405 175.328 175.800 -0.110 0.000 1.059 304 F CA -1.086 56.866 58.000 -0.079 0.000 0.953 304 F CB 2.189 41.152 39.000 -0.062 0.000 1.227 304 F HN 0.100 nan 8.300 nan 0.000 0.478 305 V N 1.690 121.670 119.914 0.111 0.000 2.569 305 V HA 0.283 4.402 4.120 -0.002 0.000 0.301 305 V C -0.668 175.423 176.094 -0.005 0.000 1.044 305 V CA -1.203 61.096 62.300 -0.001 0.000 0.874 305 V CB 1.852 33.668 31.823 -0.011 0.000 1.002 305 V HN 0.651 nan 8.190 nan 0.000 0.424 306 K N 3.592 123.954 120.400 -0.063 0.000 2.267 306 K HA 0.438 4.757 4.320 -0.002 0.000 0.282 306 K C 0.694 177.304 176.600 0.017 0.000 1.078 306 K CA -0.266 56.012 56.287 -0.015 0.000 0.903 306 K CB 0.867 33.374 32.500 0.012 0.000 1.111 306 K HN 0.940 nan 8.250 nan 0.000 0.475 307 T N 0.698 115.263 114.554 0.019 0.000 2.652 307 T HA 0.051 4.400 4.350 -0.002 0.000 0.319 307 T C 1.603 176.321 174.700 0.030 0.000 1.029 307 T CA -0.429 61.684 62.100 0.021 0.000 0.990 307 T CB 0.339 69.216 68.868 0.015 0.000 1.098 307 T HN 0.548 nan 8.240 nan 0.000 0.520 308 L N 0.516 121.753 121.223 0.024 0.000 2.201 308 L HA 0.007 4.346 4.340 -0.002 0.000 0.212 308 L C 2.872 179.755 176.870 0.021 0.000 1.105 308 L CA 1.413 56.268 54.840 0.024 0.000 0.775 308 L CB -1.020 41.049 42.059 0.018 0.000 0.913 308 L HN 0.958 nan 8.230 nan 0.000 0.440 309 T N -3.592 110.972 114.554 0.017 0.000 3.129 309 T HA 0.233 4.582 4.350 -0.002 0.000 0.251 309 T C 1.448 176.156 174.700 0.015 0.000 1.117 309 T CA 0.407 62.515 62.100 0.013 0.000 1.034 309 T CB 0.339 69.213 68.868 0.010 0.000 0.968 309 T HN 0.470 nan 8.240 nan 0.000 0.526 310 G N 1.380 110.193 108.800 0.022 0.000 2.159 310 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.256 310 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.256 310 G C -0.088 174.821 174.900 0.015 0.000 0.977 310 G CA 0.316 45.430 45.100 0.024 0.000 0.652 310 G HN 0.858 nan 8.290 nan 0.000 0.531 311 K N 0.734 121.141 120.400 0.011 0.000 2.130 311 K HA 0.565 4.884 4.320 -0.002 0.000 0.268 311 K C -0.362 176.239 176.600 0.001 0.000 0.983 311 K CA -0.312 55.976 56.287 0.002 0.000 0.893 311 K CB 0.773 33.275 32.500 0.004 0.000 1.066 311 K HN 0.006 nan 8.250 nan 0.000 0.450 312 T N 5.250 119.795 114.554 -0.014 0.000 2.771 312 T HA 0.338 4.687 4.350 -0.002 0.000 0.291 312 T C 0.097 174.815 174.700 0.030 0.000 0.954 312 T CA -0.570 61.522 62.100 -0.013 0.000 1.045 312 T CB 0.041 68.849 68.868 -0.101 0.000 0.917 312 T HN 0.563 nan 8.240 nan 0.000 0.484 313 I N 0.441 121.056 120.570 0.074 0.000 2.910 313 I HA 0.797 4.966 4.170 -0.002 0.000 0.310 313 I C 0.222 176.437 176.117 0.163 0.000 1.043 313 I CA -1.132 60.222 61.300 0.089 0.000 1.053 313 I CB 2.257 40.285 38.000 0.045 0.000 1.242 313 I HN 0.514 nan 8.210 nan 0.000 0.452 314 T N 1.892 116.522 114.554 0.126 0.000 2.929 314 T HA 0.737 5.086 4.350 -0.002 0.000 0.284 314 T C -0.524 174.165 174.700 -0.018 0.000 1.014 314 T CA -0.772 61.373 62.100 0.075 0.000 1.051 314 T CB 1.724 70.629 68.868 0.062 0.000 1.028 314 T HN 0.574 nan 8.240 nan 0.000 0.485 315 L N 1.129 122.295 121.223 -0.096 0.000 2.431 315 L HA 0.529 4.868 4.340 -0.002 0.000 0.266 315 L C -0.746 176.052 176.870 -0.120 0.000 0.978 315 L CA -1.013 53.772 54.840 -0.091 0.000 0.822 315 L CB 2.451 44.454 42.059 -0.092 0.000 1.310 315 L HN 0.713 nan 8.230 nan 0.000 0.409 316 E N 2.825 122.973 120.200 -0.085 0.000 2.115 316 E HA 0.524 4.873 4.350 -0.002 0.000 0.282 316 E C -1.008 175.546 176.600 -0.077 0.000 0.987 316 E CA -0.399 55.950 56.400 -0.084 0.000 0.797 316 E CB 1.260 30.925 29.700 -0.059 0.000 1.086 316 E HN 0.356 nan 8.360 nan 0.000 0.397 317 V N 1.000 120.861 119.914 -0.089 0.000 3.167 317 V HA 0.774 4.893 4.120 -0.002 0.000 0.310 317 V C -0.692 175.363 176.094 -0.066 0.000 1.207 317 V CA -1.062 61.192 62.300 -0.076 0.000 1.059 317 V CB 2.080 33.849 31.823 -0.090 0.000 1.079 317 V HN 0.470 nan 8.190 nan 0.000 0.446 318 E N 0.878 121.047 120.200 -0.052 0.000 2.238 318 E HA 0.613 4.962 4.350 -0.002 0.000 0.267 318 E C -2.337 174.240 176.600 -0.038 0.000 0.887 318 E CA -2.519 53.857 56.400 -0.041 0.000 0.769 318 E CB 2.352 32.034 29.700 -0.031 0.000 1.187 318 E HN 0.476 nan 8.360 nan 0.000 0.416 319 P HA -0.178 nan 4.420 nan 0.000 0.218 319 P C 0.742 178.033 177.300 -0.014 0.000 1.146 319 P CA 1.425 64.510 63.100 -0.025 0.000 0.813 319 P CB 0.295 31.983 31.700 -0.020 0.000 0.778 320 S N -2.777 112.914 115.700 -0.015 0.000 2.562 320 S HA -0.012 4.457 4.470 -0.002 0.000 0.221 320 S C 0.772 175.368 174.600 -0.006 0.000 0.975 320 S CA 0.031 58.225 58.200 -0.009 0.000 0.918 320 S CB -0.809 62.384 63.200 -0.011 0.000 0.772 320 S HN 0.056 nan 8.310 nan 0.000 0.531 321 D N 3.363 123.755 120.400 -0.012 0.000 2.423 321 D HA 0.175 4.814 4.640 -0.002 0.000 0.238 321 D C 0.674 176.976 176.300 0.004 0.000 1.142 321 D CA 0.678 54.672 54.000 -0.011 0.000 0.884 321 D CB 1.310 42.096 40.800 -0.024 0.000 1.199 321 D HN 0.511 nan 8.370 nan 0.000 0.438 322 T N -1.147 113.412 114.554 0.008 0.000 2.881 322 T HA 0.241 4.590 4.350 -0.002 0.000 0.278 322 T C 1.769 176.480 174.700 0.019 0.000 0.982 322 T CA -0.900 61.215 62.100 0.025 0.000 0.989 322 T CB 0.915 69.796 68.868 0.022 0.000 1.058 322 T HN 0.116 nan 8.240 nan 0.000 0.529 323 I N 0.532 121.124 120.570 0.037 0.000 2.286 323 I HA -0.087 4.082 4.170 -0.002 0.000 0.248 323 I C 2.528 178.645 176.117 0.000 0.000 1.115 323 I CA 1.331 62.638 61.300 0.011 0.000 1.392 323 I CB -1.426 36.588 38.000 0.024 0.000 1.065 323 I HN 0.802 nan 8.210 nan 0.000 0.418 324 E N 0.906 121.112 120.200 0.010 0.000 2.085 324 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 324 E C 1.905 178.503 176.600 -0.004 0.000 0.994 324 E CA 1.405 57.807 56.400 0.004 0.000 0.801 324 E CB -0.210 29.495 29.700 0.008 0.000 0.743 324 E HN 0.649 nan 8.360 nan 0.000 0.453 325 N N 0.210 118.907 118.700 -0.005 0.000 2.084 325 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 325 N C 1.989 177.488 175.510 -0.019 0.000 1.030 325 N CA 1.146 54.189 53.050 -0.011 0.000 0.849 325 N CB -0.020 38.460 38.487 -0.012 0.000 1.012 325 N HN -0.059 nan 8.380 nan 0.000 0.423 326 V N 1.738 121.637 119.914 -0.025 0.000 2.343 326 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 326 V C 2.080 178.155 176.094 -0.031 0.000 1.051 326 V CA 1.643 63.920 62.300 -0.038 0.000 1.036 326 V CB -0.465 31.325 31.823 -0.054 0.000 0.654 326 V HN 0.277 nan 8.190 nan 0.000 0.451 327 K N 0.196 120.582 120.400 -0.024 0.000 2.147 327 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 327 K C 2.285 178.877 176.600 -0.014 0.000 1.049 327 K CA 1.432 57.708 56.287 -0.017 0.000 0.936 327 K CB -0.386 32.108 32.500 -0.011 0.000 0.722 327 K HN 0.500 nan 8.250 nan 0.000 0.446 328 A N 1.742 124.554 122.820 -0.013 0.000 1.898 328 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 328 A C 1.843 179.419 177.584 -0.013 0.000 1.181 328 A CA 1.396 53.427 52.037 -0.011 0.000 0.620 328 A CB -0.218 18.776 19.000 -0.009 0.000 0.819 328 A HN 0.179 nan 8.150 nan 0.000 0.442 329 K N -0.388 120.001 120.400 -0.018 0.000 2.057 329 K HA -0.033 4.286 4.320 -0.002 0.000 0.207 329 K C 1.759 178.348 176.600 -0.018 0.000 1.049 329 K CA 1.462 57.736 56.287 -0.021 0.000 0.931 329 K CB -0.338 32.144 32.500 -0.030 0.000 0.714 329 K HN 0.518 nan 8.250 nan 0.000 0.440 330 I N 1.200 121.759 120.570 -0.018 0.000 2.252 330 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 330 I C 2.822 178.934 176.117 -0.008 0.000 1.102 330 I CA 1.215 62.507 61.300 -0.014 0.000 1.385 330 I CB -0.230 37.761 38.000 -0.015 0.000 1.064 330 I HN 0.289 nan 8.210 nan 0.000 0.414 331 Q N 0.931 120.727 119.800 -0.007 0.000 2.135 331 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 331 Q C 1.601 177.599 176.000 -0.004 0.000 0.981 331 Q CA 1.930 57.730 55.803 -0.004 0.000 0.856 331 Q CB 0.042 28.778 28.738 -0.004 0.000 0.902 331 Q HN 0.430 nan 8.270 nan 0.000 0.425 332 D N 0.545 120.941 120.400 -0.006 0.000 2.117 332 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 332 D C 1.595 177.893 176.300 -0.004 0.000 0.987 332 D CA 1.825 55.822 54.000 -0.005 0.000 0.829 332 D CB -0.035 40.760 40.800 -0.008 0.000 0.961 332 D HN 0.489 nan 8.370 nan 0.000 0.460 333 K N -0.293 120.105 120.400 -0.004 0.000 2.354 333 K HA 0.104 4.423 4.320 -0.002 0.000 0.194 333 K C 1.237 177.838 176.600 0.001 0.000 1.038 333 K CA 0.444 56.730 56.287 -0.001 0.000 1.052 333 K CB 0.641 33.141 32.500 -0.000 0.000 0.861 333 K HN -0.217 nan 8.250 nan 0.000 0.535 334 E N 0.161 120.362 120.200 0.001 0.000 2.453 334 E HA 0.124 4.473 4.350 -0.002 0.000 0.211 334 E C 0.759 177.360 176.600 0.002 0.000 0.897 334 E CA 0.723 57.125 56.400 0.002 0.000 1.063 334 E CB 1.195 30.896 29.700 0.003 0.000 1.080 334 E HN 0.470 nan 8.360 nan 0.000 0.512 335 G N 2.101 110.901 108.800 0.001 0.000 2.153 335 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.252 335 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.252 335 G C 0.304 175.204 174.900 0.001 0.000 0.994 335 G CA 0.470 45.571 45.100 0.001 0.000 0.698 335 G HN 0.232 nan 8.290 nan 0.000 0.521 336 I N 1.315 121.885 120.570 0.001 0.000 2.331 336 I HA 0.287 4.456 4.170 -0.002 0.000 0.292 336 I C -2.034 174.083 176.117 0.001 0.000 0.998 336 I CA -2.516 58.786 61.300 0.002 0.000 1.267 336 I CB 1.652 39.654 38.000 0.003 0.000 1.386 336 I HN -0.165 nan 8.210 nan 0.000 0.476 337 P HA 0.080 nan 4.420 nan 0.000 0.267 337 P C -2.073 175.227 177.300 0.001 0.000 1.205 337 P CA -0.934 62.167 63.100 0.001 0.000 0.765 337 P CB 0.225 31.926 31.700 0.002 0.000 0.828 338 P HA -0.226 nan 4.420 nan 0.000 0.217 338 P C 0.926 178.227 177.300 0.002 0.000 1.151 338 P CA 1.574 64.674 63.100 -0.000 0.000 0.849 338 P CB -0.247 31.452 31.700 -0.001 0.000 0.787 339 D N -1.143 119.259 120.400 0.003 0.000 2.392 339 D HA -0.158 4.481 4.640 -0.002 0.000 0.228 339 D C 1.532 177.835 176.300 0.006 0.000 1.003 339 D CA 0.847 54.850 54.000 0.005 0.000 0.917 339 D CB -0.596 40.207 40.800 0.005 0.000 0.890 339 D HN 0.265 nan 8.370 nan 0.000 0.532 340 Q N -0.803 119.000 119.800 0.005 0.000 2.214 340 Q HA 0.143 4.482 4.340 -0.002 0.000 0.229 340 Q C -0.013 175.991 176.000 0.007 0.000 0.835 340 Q CA -0.166 55.640 55.803 0.006 0.000 0.953 340 Q CB 0.675 29.416 28.738 0.005 0.000 1.131 340 Q HN 0.266 nan 8.270 nan 0.000 0.501 341 Q N 0.694 120.497 119.800 0.005 0.000 2.256 341 Q HA 0.375 4.714 4.340 -0.002 0.000 0.254 341 Q C -0.790 175.214 176.000 0.006 0.000 0.916 341 Q CA 0.012 55.818 55.803 0.005 0.000 0.932 341 Q CB 1.408 30.147 28.738 0.001 0.000 1.207 341 Q HN -0.027 nan 8.270 nan 0.000 0.426 342 R N 2.574 123.080 120.500 0.010 0.000 2.480 342 R HA 0.496 4.835 4.340 -0.002 0.000 0.306 342 R C -1.057 175.253 176.300 0.016 0.000 0.958 342 R CA -0.579 55.528 56.100 0.012 0.000 0.861 342 R CB 1.291 31.600 30.300 0.016 0.000 1.171 342 R HN 0.477 nan 8.270 nan 0.000 0.445 343 L N 4.727 125.952 121.223 0.004 0.000 2.313 343 L HA 0.539 4.878 4.340 -0.002 0.000 0.283 343 L C -0.446 176.438 176.870 0.024 0.000 1.013 343 L CA -0.915 53.930 54.840 0.009 0.000 0.816 343 L CB 1.617 43.657 42.059 -0.031 0.000 1.236 343 L HN 0.387 nan 8.230 nan 0.000 0.419 344 I N 3.516 124.140 120.570 0.090 0.000 2.378 344 I HA 0.414 4.583 4.170 -0.002 0.000 0.291 344 I C -0.768 175.496 176.117 0.246 0.000 0.992 344 I CA -0.370 61.002 61.300 0.119 0.000 1.154 344 I CB 1.552 39.615 38.000 0.104 0.000 1.315 344 I HN 0.378 nan 8.210 nan 0.000 0.448 345 F N 5.001 124.955 119.950 0.007 0.000 2.561 345 F HA 0.645 5.172 4.527 -0.001 0.000 0.313 345 F C 0.649 176.472 175.800 0.039 0.000 1.126 345 F CA -0.633 57.389 58.000 0.037 0.000 0.918 345 F CB 1.875 40.846 39.000 -0.048 0.000 1.199 345 F HN 0.702 nan 8.300 nan 0.000 0.444 346 A N 3.712 126.110 122.820 -0.703 0.000 2.704 346 A HA 0.117 4.436 4.320 -0.002 0.000 0.299 346 A C 1.705 179.167 177.584 -0.203 0.000 1.507 346 A CA 1.695 53.412 52.037 -0.533 0.000 0.776 346 A CB -2.189 16.406 19.000 -0.674 0.000 1.027 346 A HN 2.743 nan 8.150 nan 0.000 0.475 347 G N -2.392 106.334 108.800 -0.122 0.000 2.184 347 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.264 347 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.264 347 G C 0.078 174.971 174.900 -0.011 0.000 0.975 347 G CA 1.103 46.169 45.100 -0.058 0.000 0.642 347 G HN 1.103 nan 8.290 nan 0.000 0.536 348 K N 0.345 120.753 120.400 0.013 0.000 2.164 348 K HA 0.488 4.807 4.320 -0.002 0.000 0.258 348 K C 0.032 176.653 176.600 0.036 0.000 0.951 348 K CA -0.733 55.587 56.287 0.057 0.000 0.844 348 K CB 1.697 34.280 32.500 0.138 0.000 1.099 348 K HN 0.399 nan 8.250 nan 0.000 0.435 349 Q N 3.247 123.068 119.800 0.035 0.000 2.314 349 Q HA 0.240 4.579 4.340 -0.002 0.000 0.257 349 Q C -0.482 175.505 176.000 -0.022 0.000 0.975 349 Q CA -0.454 55.356 55.803 0.011 0.000 0.933 349 Q CB 0.526 29.278 28.738 0.023 0.000 1.195 349 Q HN 0.473 nan 8.270 nan 0.000 0.426 350 L N 3.822 124.966 121.223 -0.131 0.000 2.499 350 L HA 0.066 4.405 4.340 -0.002 0.000 0.273 350 L C 0.297 177.149 176.870 -0.029 0.000 1.195 350 L CA 0.562 55.235 54.840 -0.279 0.000 0.882 350 L CB 0.127 41.947 42.059 -0.399 0.000 1.133 350 L HN 0.604 nan 8.230 nan 0.000 0.483 351 E N 2.436 122.722 120.200 0.143 0.000 2.227 351 E HA 0.135 4.483 4.350 -0.002 0.000 0.282 351 E C -0.822 175.852 176.600 0.124 0.000 1.015 351 E CA -0.811 55.676 56.400 0.145 0.000 0.823 351 E CB 1.198 31.008 29.700 0.183 0.000 1.081 351 E HN 0.435 nan 8.360 nan 0.000 0.396 352 D N 1.227 121.669 120.400 0.071 0.000 2.423 352 D HA 0.111 4.750 4.640 -0.002 0.000 0.238 352 D C 1.141 177.478 176.300 0.062 0.000 1.142 352 D CA 1.144 55.177 54.000 0.054 0.000 0.884 352 D CB 1.377 42.197 40.800 0.033 0.000 1.199 352 D HN 0.776 nan 8.370 nan 0.000 0.438 353 G N 2.109 110.941 108.800 0.055 0.000 2.399 353 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 353 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 353 G C 0.609 175.540 174.900 0.051 0.000 1.096 353 G CA -0.344 44.782 45.100 0.044 0.000 0.650 353 G HN 0.474 nan 8.290 nan 0.000 0.512 354 R N 1.509 122.063 120.500 0.090 0.000 2.649 354 R HA 0.563 4.901 4.340 -0.002 0.000 0.270 354 R C 0.727 177.099 176.300 0.120 0.000 1.105 354 R CA 0.685 56.837 56.100 0.085 0.000 1.193 354 R CB 0.510 30.886 30.300 0.126 0.000 1.120 354 R HN 0.600 nan 8.270 nan 0.000 0.561 355 T N -2.839 111.764 114.554 0.081 0.000 2.949 355 T HA 0.326 4.675 4.350 -0.002 0.000 0.287 355 T C 1.646 176.440 174.700 0.157 0.000 1.034 355 T CA -0.941 61.211 62.100 0.087 0.000 1.018 355 T CB 0.888 69.772 68.868 0.027 0.000 1.135 355 T HN 0.419 nan 8.240 nan 0.000 0.532 356 L N 1.059 122.339 121.223 0.096 0.000 2.079 356 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 356 L C 3.149 180.066 176.870 0.079 0.000 1.081 356 L CA 1.767 56.655 54.840 0.079 0.000 0.752 356 L CB -0.760 41.286 42.059 -0.022 0.000 0.896 356 L HN 0.956 nan 8.230 nan 0.000 0.433 357 S N -1.035 114.686 115.700 0.036 0.000 2.383 357 S HA -0.191 4.278 4.470 -0.002 0.000 0.227 357 S C 1.563 176.165 174.600 0.004 0.000 1.026 357 S CA 1.175 59.385 58.200 0.017 0.000 0.981 357 S CB -0.397 62.802 63.200 -0.002 0.000 0.818 357 S HN 0.344 nan 8.310 nan 0.000 0.472 358 D N 1.042 121.419 120.400 -0.039 0.000 2.158 358 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 358 D C 1.069 177.222 176.300 -0.245 0.000 0.995 358 D CA 1.327 55.218 54.000 -0.181 0.000 0.846 358 D CB -0.416 40.196 40.800 -0.314 0.000 0.941 358 D HN 0.667 nan 8.370 nan 0.000 0.456 359 Y N -0.214 120.110 120.300 0.039 0.000 2.457 359 Y HA 0.149 4.698 4.550 -0.002 0.000 0.263 359 Y C 0.700 176.672 175.900 0.120 0.000 1.164 359 Y CA -0.115 58.042 58.100 0.094 0.000 1.274 359 Y CB -0.325 38.203 38.460 0.114 0.000 1.097 359 Y HN -0.063 nan 8.280 nan 0.000 0.523 360 N N 0.892 119.690 118.700 0.163 0.000 2.735 360 N HA -0.235 4.504 4.740 -0.002 0.000 0.248 360 N C -0.769 174.814 175.510 0.122 0.000 1.083 360 N CA -0.199 52.926 53.050 0.126 0.000 0.703 360 N CB -0.900 37.668 38.487 0.136 0.000 1.005 360 N HN 0.290 nan 8.380 nan 0.000 0.550 361 I N 1.960 122.547 120.570 0.028 0.000 2.421 361 I HA 0.011 4.180 4.170 -0.002 0.000 0.291 361 I C 0.896 176.947 176.117 -0.109 0.000 1.089 361 I CA 0.327 61.516 61.300 -0.186 0.000 1.354 361 I CB 0.710 38.486 38.000 -0.373 0.000 1.413 361 I HN 0.216 nan 8.210 nan 0.000 0.513 362 Q N 5.763 125.524 119.800 -0.064 0.000 2.207 362 Q HA 0.344 4.683 4.340 -0.002 0.000 0.237 362 Q C -0.191 175.761 176.000 -0.079 0.000 0.998 362 Q CA -1.134 54.644 55.803 -0.042 0.000 0.951 362 Q CB 1.281 30.026 28.738 0.011 0.000 1.213 362 Q HN 0.481 nan 8.270 nan 0.000 0.499 363 K N 0.370 120.727 120.400 -0.072 0.000 2.485 363 K HA -0.083 4.236 4.320 -0.002 0.000 0.277 363 K C -0.495 176.053 176.600 -0.086 0.000 0.990 363 K CA 0.464 56.684 56.287 -0.112 0.000 0.994 363 K CB 0.433 32.883 32.500 -0.084 0.000 0.906 363 K HN 0.704 nan 8.250 nan 0.000 0.488 364 E N -0.335 119.748 120.200 -0.195 0.000 4.028 364 E HA -0.172 4.177 4.350 -0.002 0.000 0.343 364 E C -0.829 175.868 176.600 0.161 0.000 0.700 364 E CA 0.778 57.163 56.400 -0.026 0.000 1.288 364 E CB -1.326 28.479 29.700 0.175 0.000 1.677 364 E HN 0.738 nan 8.360 nan 0.000 0.424 365 S N 0.687 116.394 115.700 0.011 0.000 2.576 365 S HA 0.261 4.730 4.470 -0.002 0.000 0.276 365 S C 0.181 174.853 174.600 0.121 0.000 1.339 365 S CA 0.149 58.394 58.200 0.074 0.000 1.039 365 S CB 1.298 64.365 63.200 -0.221 0.000 0.902 365 S HN 0.143 nan 8.310 nan 0.000 0.516 366 T N 3.845 118.541 114.554 0.236 0.000 2.786 366 T HA 0.451 4.800 4.350 -0.002 0.000 0.283 366 T C -0.298 174.403 174.700 0.001 0.000 0.992 366 T CA -0.496 61.682 62.100 0.129 0.000 0.954 366 T CB 0.288 69.207 68.868 0.085 0.000 0.934 366 T HN 0.340 nan 8.240 nan 0.000 0.440 367 L N 3.639 124.791 121.223 -0.119 0.000 2.343 367 L HA 0.502 4.841 4.340 -0.002 0.000 0.275 367 L C 0.262 176.958 176.870 -0.290 0.000 1.056 367 L CA -1.062 53.715 54.840 -0.104 0.000 0.804 367 L CB 0.773 42.774 42.059 -0.097 0.000 1.203 367 L HN 0.542 nan 8.230 nan 0.000 0.440 368 H N 3.430 122.555 119.070 0.091 0.000 2.581 368 H HA 0.266 4.821 4.556 -0.000 0.000 0.308 368 H C -0.717 174.631 175.328 0.033 0.000 1.040 368 H CA -0.760 55.322 56.048 0.057 0.000 1.231 368 H CB 2.250 32.043 29.762 0.052 0.000 1.396 368 H HN 0.271 nan 8.280 nan 0.000 0.467 369 L N 5.786 127.060 121.223 0.086 0.000 2.281 369 L HA 0.276 4.615 4.340 -0.002 0.000 0.285 369 L C -0.219 176.686 176.870 0.058 0.000 1.074 369 L CA -0.318 54.554 54.840 0.053 0.000 0.817 369 L CB 0.385 42.459 42.059 0.026 0.000 1.168 369 L HN 0.411 nan 8.230 nan 0.000 0.434 370 V N 3.294 123.236 119.914 0.046 0.000 3.102 370 V HA 0.643 4.762 4.120 -0.002 0.000 0.312 370 V C -0.466 175.642 176.094 0.023 0.000 1.135 370 V CA -0.860 61.461 62.300 0.036 0.000 1.022 370 V CB 1.733 33.577 31.823 0.035 0.000 1.056 370 V HN 0.714 nan 8.190 nan 0.000 0.436 371 L N 1.327 122.561 121.223 0.018 0.000 2.793 371 L HA 0.748 5.087 4.340 -0.002 0.000 0.188 371 L C 0.485 177.362 176.870 0.012 0.000 1.949 371 L CA -0.614 54.234 54.840 0.014 0.000 2.556 371 L CB 0.239 42.305 42.059 0.011 0.000 2.898 371 L HN 0.827 nan 8.230 nan 0.000 0.621 372 R N -0.497 120.009 120.500 0.010 0.000 2.548 372 R HA 0.544 4.882 4.340 -0.002 0.000 0.280 372 R C -1.625 174.679 176.300 0.007 0.000 1.061 372 R CA -0.494 55.611 56.100 0.008 0.000 0.915 372 R CB 1.500 31.805 30.300 0.008 0.000 1.210 372 R HN 0.326 nan 8.270 nan 0.000 0.442 373 L N 4.644 125.870 121.223 0.006 0.000 2.371 373 L HA 0.459 4.798 4.340 -0.002 0.000 0.262 373 L C -0.043 176.830 176.870 0.004 0.000 1.054 373 L CA -0.510 54.333 54.840 0.005 0.000 0.924 373 L CB 0.843 42.904 42.059 0.004 0.000 1.295 373 L HN 0.408 nan 8.230 nan 0.000 0.441 374 R N 1.153 121.656 120.500 0.005 0.000 2.543 374 R HA 0.563 4.902 4.340 -0.002 0.000 0.277 374 R C 0.426 176.729 176.300 0.004 0.000 1.074 374 R CA 0.013 56.115 56.100 0.004 0.000 1.076 374 R CB 1.053 31.356 30.300 0.005 0.000 0.993 374 R HN 0.613 nan 8.270 nan 0.000 0.459 375 G N 0.000 108.802 108.800 0.003 0.000 5.446 375 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 375 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 375 G CA 0.000 45.102 45.100 0.003 0.000 0.502 375 G HN 0.000 nan 8.290 nan 0.000 0.925