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 1c48_1_C DATA FIRST_RESID 301 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 301 T C 0.000 174.690 174.700 -0.016 0.000 0.000 301 T CA 0.000 62.094 62.100 -0.009 0.000 0.000 301 T CB 0.000 68.864 68.868 -0.007 0.000 0.000 302 P HA 0.315 nan 4.420 nan 0.000 0.271 302 P C -0.798 176.479 177.300 -0.037 0.000 1.218 302 P CA -0.272 62.813 63.100 -0.024 0.000 0.780 302 P CB 0.551 32.240 31.700 -0.019 0.000 0.901 303 D N 0.877 121.250 120.400 -0.044 0.000 2.455 303 D HA -0.018 4.621 4.640 -0.002 0.000 0.241 303 D C 1.062 177.320 176.300 -0.069 0.000 1.138 303 D CA -0.088 53.874 54.000 -0.064 0.000 0.877 303 D CB 0.518 41.281 40.800 -0.061 0.000 1.187 303 D HN 0.367 nan 8.370 nan 0.000 0.451 304 c N 2.819 121.362 118.600 -0.095 0.000 2.519 304 c HA 0.330 4.899 4.570 -0.002 0.000 0.297 304 c C 0.251 174.273 174.090 -0.113 0.000 1.414 304 c CA 0.447 56.716 56.329 -0.100 0.000 1.893 304 c CB -0.086 42.350 42.510 -0.123 0.000 2.134 304 c HN 0.520 nan 8.230 nan 0.000 0.580 305 V N -0.592 119.231 119.914 -0.152 0.000 3.049 305 V HA 0.726 4.845 4.120 -0.002 0.000 0.309 305 V C -0.908 175.090 176.094 -0.161 0.000 1.148 305 V CA -0.119 62.092 62.300 -0.148 0.000 0.990 305 V CB 1.233 32.953 31.823 -0.172 0.000 1.039 305 V HN 0.317 nan 8.190 nan 0.000 0.430 306 T N 1.616 116.092 114.554 -0.129 0.000 2.916 306 T HA 0.961 5.310 4.350 -0.002 0.000 0.298 306 T C -0.006 174.631 174.700 -0.104 0.000 1.031 306 T CA 0.047 62.073 62.100 -0.123 0.000 0.993 306 T CB 1.444 70.256 68.868 -0.094 0.000 1.045 306 T HN 1.894 nan 8.240 nan 0.000 0.454 307 G N 1.717 110.454 108.800 -0.105 0.000 2.336 307 G HA2 0.328 4.287 3.960 -0.002 0.000 0.300 307 G HA3 0.328 4.287 3.960 -0.002 0.000 0.300 307 G C -1.610 173.243 174.900 -0.077 0.000 1.375 307 G CA -1.086 43.966 45.100 -0.080 0.000 0.885 307 G HN 0.665 nan 8.290 nan 0.000 0.599 308 K N -0.622 119.748 120.400 -0.051 0.000 2.336 308 K HA 0.371 4.690 4.320 -0.002 0.000 0.262 308 K C 0.361 176.928 176.600 -0.056 0.000 0.992 308 K CA -0.300 55.967 56.287 -0.035 0.000 0.927 308 K CB 1.063 33.555 32.500 -0.013 0.000 0.956 308 K HN 0.252 nan 8.250 nan 0.000 0.495 309 V N 2.935 122.827 119.914 -0.037 0.000 2.415 309 V HA -0.035 4.084 4.120 -0.002 0.000 0.267 309 V C 1.507 177.572 176.094 -0.048 0.000 1.042 309 V CA 0.341 62.606 62.300 -0.059 0.000 1.000 309 V CB 0.714 32.539 31.823 0.003 0.000 1.015 309 V HN 0.848 nan 8.190 nan 0.000 0.478 310 E N 4.733 124.863 120.200 -0.115 0.000 2.107 310 E HA -0.046 4.303 4.350 -0.002 0.000 0.191 310 E C 0.022 176.670 176.600 0.079 0.000 0.982 310 E CA 1.099 57.473 56.400 -0.043 0.000 0.809 310 E CB 0.306 29.953 29.700 -0.087 0.000 0.756 310 E HN 0.827 nan 8.360 nan 0.000 0.459 311 Y N -2.838 117.457 120.300 -0.008 0.000 2.741 311 Y HA 0.480 5.030 4.550 0.000 0.000 0.339 311 Y C -0.906 174.973 175.900 -0.036 0.000 1.226 311 Y CA -0.888 57.206 58.100 -0.011 0.000 1.072 311 Y CB 0.748 39.196 38.460 -0.020 0.000 1.331 311 Y HN -0.124 nan 8.280 nan 0.000 0.453 312 T N -0.857 113.805 114.554 0.179 0.000 2.883 312 T HA 0.723 5.072 4.350 -0.002 0.000 0.296 312 T C -1.549 173.095 174.700 -0.093 0.000 1.117 312 T CA -1.026 61.025 62.100 -0.082 0.000 1.006 312 T CB 2.600 71.382 68.868 -0.143 0.000 1.191 312 T HN 0.949 nan 8.240 nan 0.000 0.508 313 K N 0.636 120.794 120.400 -0.402 0.000 2.513 313 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 313 K C -2.088 174.292 176.600 -0.367 0.000 0.939 313 K CA -0.881 55.274 56.287 -0.220 0.000 0.793 313 K CB 2.242 34.706 32.500 -0.060 0.000 1.241 313 K HN 0.756 nan 8.250 nan 0.000 0.431 314 Y N 3.954 124.177 120.300 -0.129 0.000 2.326 314 Y HA 0.353 4.901 4.550 -0.002 0.000 0.337 314 Y C -0.546 175.384 175.900 0.049 0.000 1.023 314 Y CA -0.263 57.891 58.100 0.090 0.000 1.143 314 Y CB 0.853 39.447 38.460 0.222 0.000 1.183 314 Y HN 0.576 nan 8.280 nan 0.000 0.485 315 N N 3.934 122.497 118.700 -0.228 0.000 2.472 315 N HA 0.047 4.786 4.740 -0.002 0.000 0.289 315 N C 0.287 175.768 175.510 -0.048 0.000 1.156 315 N CA -0.315 52.669 53.050 -0.110 0.000 0.940 315 N CB 1.375 39.760 38.487 -0.170 0.000 1.200 315 N HN 0.833 nan 8.380 nan 0.000 0.511 316 D N 0.043 120.453 120.400 0.017 0.000 2.218 316 D HA -0.172 4.467 4.640 -0.002 0.000 0.204 316 D C 0.458 176.780 176.300 0.037 0.000 0.976 316 D CA 1.177 55.215 54.000 0.064 0.000 0.853 316 D CB 0.075 40.896 40.800 0.035 0.000 0.939 316 D HN 0.586 nan 8.370 nan 0.000 0.481 317 D N -1.080 119.298 120.400 -0.036 0.000 2.319 317 D HA -0.033 4.606 4.640 -0.002 0.000 0.230 317 D C 0.047 176.327 176.300 -0.034 0.000 1.094 317 D CA 0.153 54.133 54.000 -0.033 0.000 0.856 317 D CB -0.210 40.548 40.800 -0.071 0.000 0.915 317 D HN 0.148 nan 8.370 nan 0.000 0.517 318 D N -0.561 119.789 120.400 -0.083 0.000 3.077 318 D HA -0.164 4.475 4.640 -0.002 0.000 0.212 318 D C 0.168 176.341 176.300 -0.213 0.000 1.125 318 D CA 1.435 55.344 54.000 -0.152 0.000 0.970 318 D CB -2.018 38.843 40.800 0.102 0.000 1.110 318 D HN 0.578 nan 8.370 nan 0.000 0.419 319 T N -2.152 112.297 114.554 -0.175 0.000 2.788 319 T HA 0.570 4.919 4.350 -0.002 0.000 0.280 319 T C -0.126 174.550 174.700 -0.040 0.000 0.984 319 T CA -0.675 61.408 62.100 -0.029 0.000 0.972 319 T CB 1.844 70.745 68.868 0.054 0.000 1.039 319 T HN 0.075 nan 8.240 nan 0.000 0.530 320 F N 0.159 120.073 119.950 -0.060 0.000 2.557 320 F HA 0.511 5.038 4.527 0.001 0.000 0.316 320 F C -0.446 175.433 175.800 0.132 0.000 1.141 320 F CA -0.452 57.531 58.000 -0.028 0.000 0.922 320 F CB 2.124 41.108 39.000 -0.026 0.000 1.194 320 F HN 0.751 nan 8.300 nan 0.000 0.443 321 T N 5.505 119.926 114.554 -0.222 0.000 2.895 321 T HA 0.668 5.017 4.350 -0.002 0.000 0.283 321 T C -0.839 173.776 174.700 -0.141 0.000 1.014 321 T CA -0.528 61.565 62.100 -0.011 0.000 1.037 321 T CB 1.501 70.370 68.868 0.001 0.000 1.006 321 T HN 0.552 nan 8.240 nan 0.000 0.468 322 V N 0.479 120.395 119.914 0.003 0.000 2.823 322 V HA 0.885 5.004 4.120 -0.002 0.000 0.312 322 V C -0.882 175.036 176.094 -0.292 0.000 1.072 322 V CA -1.324 60.895 62.300 -0.135 0.000 0.937 322 V CB 1.951 33.739 31.823 -0.057 0.000 1.013 322 V HN 0.671 nan 8.190 nan 0.000 0.430 323 K N 2.870 122.943 120.400 -0.545 0.000 2.316 323 K HA 0.769 5.088 4.320 -0.002 0.000 0.267 323 K C -1.504 174.860 176.600 -0.392 0.000 1.025 323 K CA -0.374 55.553 56.287 -0.599 0.000 0.896 323 K CB 1.282 33.050 32.500 -1.220 0.000 1.124 323 K HN 0.783 nan 8.250 nan 0.000 0.451 324 V N 4.153 123.895 119.914 -0.287 0.000 2.709 324 V HA 0.718 4.837 4.120 -0.002 0.000 0.308 324 V C 0.740 176.728 176.094 -0.177 0.000 1.062 324 V CA -0.010 62.156 62.300 -0.225 0.000 0.901 324 V CB 1.131 32.802 31.823 -0.253 0.000 1.003 324 V HN 1.050 nan 8.190 nan 0.000 0.425 325 G N 4.126 112.847 108.800 -0.132 0.000 2.596 325 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.295 325 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.295 325 G C 0.434 175.283 174.900 -0.086 0.000 1.240 325 G CA 0.664 45.705 45.100 -0.100 0.000 0.985 325 G HN 1.073 nan 8.290 nan 0.000 0.555 326 D N 0.763 121.120 120.400 -0.071 0.000 2.342 326 D HA 0.192 4.832 4.640 -0.002 0.000 0.221 326 D C 0.454 176.725 176.300 -0.049 0.000 1.101 326 D CA 0.524 54.496 54.000 -0.047 0.000 0.837 326 D CB 0.222 41.005 40.800 -0.029 0.000 0.938 326 D HN 0.367 nan 8.370 nan 0.000 0.508 327 K N 0.761 121.109 120.400 -0.086 0.000 2.371 327 K HA 0.362 4.681 4.320 -0.002 0.000 0.251 327 K C -0.262 176.270 176.600 -0.113 0.000 0.934 327 K CA -0.564 55.675 56.287 -0.080 0.000 0.798 327 K CB 2.525 34.964 32.500 -0.102 0.000 1.204 327 K HN 0.052 nan 8.250 nan 0.000 0.427 328 E N 2.285 122.450 120.200 -0.058 0.000 2.283 328 E HA 0.425 4.774 4.350 -0.002 0.000 0.278 328 E C -0.488 176.101 176.600 -0.018 0.000 1.027 328 E CA -0.375 55.994 56.400 -0.052 0.000 0.843 328 E CB 0.984 30.707 29.700 0.039 0.000 1.062 328 E HN 0.260 nan 8.360 nan 0.000 0.401 329 L N 3.021 124.248 121.223 0.007 0.000 2.424 329 L HA 0.577 4.916 4.340 -0.002 0.000 0.258 329 L C -0.794 176.315 176.870 0.398 0.000 0.995 329 L CA -1.150 53.755 54.840 0.110 0.000 0.821 329 L CB 1.175 43.190 42.059 -0.075 0.000 1.383 329 L HN 0.513 nan 8.230 nan 0.000 0.410 330 F N -1.051 119.069 119.950 0.284 0.000 2.593 330 F HA 0.870 5.396 4.527 -0.001 0.000 0.320 330 F C -0.483 175.225 175.800 -0.155 0.000 1.060 330 F CA -0.724 57.376 58.000 0.167 0.000 0.940 330 F CB 2.050 41.071 39.000 0.035 0.000 1.268 330 F HN 0.328 nan 8.300 nan 0.000 0.475 331 T N 1.109 115.492 114.554 -0.285 0.000 2.876 331 T HA 0.331 4.680 4.350 -0.002 0.000 0.289 331 T C -0.149 174.489 174.700 -0.104 0.000 1.014 331 T CA -0.615 61.103 62.100 -0.638 0.000 0.986 331 T CB 0.901 69.082 68.868 -1.144 0.000 1.021 331 T HN 0.854 nan 8.240 nan 0.000 0.458 332 N N 2.571 121.213 118.700 -0.096 0.000 2.268 332 N HA 0.092 4.831 4.740 -0.002 0.000 0.204 332 N C -0.117 175.402 175.510 0.015 0.000 1.124 332 N CA -0.377 52.702 53.050 0.048 0.000 0.838 332 N CB 0.172 38.716 38.487 0.094 0.000 0.994 332 N HN 0.226 nan 8.380 nan 0.000 0.489 333 R N 0.670 121.132 120.500 -0.063 0.000 2.248 333 R HA 0.046 4.385 4.340 -0.002 0.000 0.337 333 R C 0.360 176.665 176.300 0.008 0.000 1.085 333 R CA -0.576 55.515 56.100 -0.016 0.000 0.934 333 R CB -0.426 29.831 30.300 -0.072 0.000 1.034 333 R HN 0.355 nan 8.270 nan 0.000 0.465 334 W N 5.230 126.505 121.300 -0.043 0.000 2.321 334 W HA -0.251 4.408 4.660 -0.002 0.000 0.306 334 W C 0.936 177.418 176.519 -0.062 0.000 1.217 334 W CA 1.612 58.934 57.345 -0.038 0.000 1.257 334 W CB -0.004 29.450 29.460 -0.011 0.000 1.145 334 W HN 0.497 nan 8.180 nan 0.000 0.509 335 N N 0.433 119.030 118.700 -0.172 0.000 2.272 335 N HA -0.181 4.558 4.740 -0.002 0.000 0.185 335 N C 1.732 176.991 175.510 -0.418 0.000 1.014 335 N CA 1.788 54.614 53.050 -0.372 0.000 0.870 335 N CB -0.885 37.572 38.487 -0.050 0.000 0.975 335 N HN 0.318 nan 8.380 nan 0.000 0.433 336 L N 0.916 121.965 121.223 -0.290 0.000 2.478 336 L HA -0.063 4.276 4.340 -0.002 0.000 0.223 336 L C 2.208 178.863 176.870 -0.358 0.000 1.140 336 L CA 0.460 55.189 54.840 -0.186 0.000 0.842 336 L CB -0.134 41.894 42.059 -0.053 0.000 0.953 336 L HN 0.179 nan 8.230 nan 0.000 0.452 337 Q N -0.984 118.418 119.800 -0.665 0.000 1.993 337 Q HA -0.218 4.122 4.340 -0.002 0.000 0.202 337 Q C 2.426 177.987 176.000 -0.732 0.000 0.984 337 Q CA 1.872 57.009 55.803 -1.110 0.000 0.837 337 Q CB -0.264 27.877 28.738 -0.994 0.000 0.902 337 Q HN 0.324 nan 8.270 nan 0.000 0.423 338 S N 0.465 115.826 115.700 -0.565 0.000 2.368 338 S HA -0.098 4.371 4.470 -0.002 0.000 0.225 338 S C 1.948 176.407 174.600 -0.236 0.000 1.030 338 S CA 0.838 58.830 58.200 -0.347 0.000 0.999 338 S CB -0.195 62.797 63.200 -0.347 0.000 0.844 338 S HN 0.243 nan 8.310 nan 0.000 0.459 339 L N 0.673 121.748 121.223 -0.247 0.000 2.017 339 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 339 L C 2.414 179.289 176.870 0.008 0.000 1.073 339 L CA 1.145 55.865 54.840 -0.200 0.000 0.745 339 L CB -0.525 41.392 42.059 -0.237 0.000 0.894 339 L HN 0.323 nan 8.230 nan 0.000 0.432 340 L N -0.837 120.447 121.223 0.102 0.000 2.109 340 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 340 L C 2.507 179.511 176.870 0.224 0.000 1.086 340 L CA 0.640 55.645 54.840 0.275 0.000 0.760 340 L CB -0.326 41.957 42.059 0.372 0.000 0.910 340 L HN 0.217 nan 8.230 nan 0.000 0.437 341 L N -0.884 120.428 121.223 0.148 0.000 2.083 341 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 341 L C 2.566 179.493 176.870 0.095 0.000 1.083 341 L CA 1.600 56.542 54.840 0.170 0.000 0.752 341 L CB -0.331 41.814 42.059 0.143 0.000 0.899 341 L HN 0.079 nan 8.230 nan 0.000 0.433 342 S N -0.412 115.309 115.700 0.035 0.000 2.368 342 S HA -0.146 4.324 4.470 -0.002 0.000 0.225 342 S C 2.081 176.709 174.600 0.047 0.000 1.030 342 S CA 1.095 59.301 58.200 0.011 0.000 0.999 342 S CB -0.505 62.662 63.200 -0.056 0.000 0.844 342 S HN 0.669 nan 8.310 nan 0.000 0.459 343 A N 1.098 123.978 122.820 0.101 0.000 1.898 343 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 343 A C 2.088 179.741 177.584 0.115 0.000 1.181 343 A CA 1.679 53.811 52.037 0.158 0.000 0.620 343 A CB -0.675 18.526 19.000 0.335 0.000 0.819 343 A HN 0.573 nan 8.150 nan 0.000 0.442 344 Q N -0.296 119.575 119.800 0.118 0.000 2.050 344 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 344 Q C 1.966 178.010 176.000 0.073 0.000 0.980 344 Q CA 1.771 57.630 55.803 0.094 0.000 0.840 344 Q CB -0.254 28.555 28.738 0.119 0.000 0.898 344 Q HN 0.695 nan 8.270 nan 0.000 0.424 345 I N 0.702 121.314 120.570 0.071 0.000 2.226 345 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 345 I C 2.265 178.406 176.117 0.041 0.000 1.100 345 I CA 1.706 63.038 61.300 0.052 0.000 1.374 345 I CB -0.325 37.702 38.000 0.044 0.000 1.057 345 I HN 0.408 nan 8.210 nan 0.000 0.413 346 T N -2.124 112.454 114.554 0.041 0.000 3.107 346 T HA 0.253 4.602 4.350 -0.002 0.000 0.249 346 T C 1.429 176.150 174.700 0.035 0.000 1.096 346 T CA 0.358 62.477 62.100 0.032 0.000 1.012 346 T CB 0.273 69.156 68.868 0.025 0.000 0.977 346 T HN 0.529 nan 8.240 nan 0.000 0.527 347 G N 2.008 110.833 108.800 0.041 0.000 2.198 347 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.257 347 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.257 347 G C -0.003 174.918 174.900 0.035 0.000 1.042 347 G CA 0.162 45.282 45.100 0.034 0.000 0.791 347 G HN 0.591 nan 8.290 nan 0.000 0.502 348 M N 0.457 120.089 119.600 0.054 0.000 2.240 348 M HA 0.260 4.739 4.480 -0.002 0.000 0.333 348 M C 0.798 177.121 176.300 0.038 0.000 1.110 348 M CA 0.533 55.871 55.300 0.064 0.000 1.173 348 M CB 0.491 33.167 32.600 0.128 0.000 1.458 348 M HN 0.120 nan 8.290 nan 0.000 0.458 349 T N 2.796 117.362 114.554 0.021 0.000 2.780 349 T HA 0.461 4.810 4.350 -0.002 0.000 0.294 349 T C -0.247 174.425 174.700 -0.046 0.000 0.949 349 T CA -0.729 61.360 62.100 -0.017 0.000 1.074 349 T CB 0.472 69.328 68.868 -0.020 0.000 0.910 349 T HN 0.541 nan 8.240 nan 0.000 0.501 350 V N 1.495 121.345 119.914 -0.107 0.000 2.919 350 V HA 0.864 4.983 4.120 -0.002 0.000 0.316 350 V C -0.239 175.724 176.094 -0.218 0.000 1.077 350 V CA -0.727 61.443 62.300 -0.218 0.000 0.977 350 V CB 2.161 33.781 31.823 -0.339 0.000 1.039 350 V HN 0.737 nan 8.190 nan 0.000 0.441 351 T N 5.337 119.739 114.554 -0.254 0.000 2.809 351 T HA 0.619 4.968 4.350 -0.002 0.000 0.284 351 T C -0.553 173.988 174.700 -0.265 0.000 0.992 351 T CA -0.194 61.778 62.100 -0.214 0.000 0.957 351 T CB 0.910 69.689 68.868 -0.148 0.000 0.942 351 T HN 0.587 nan 8.240 nan 0.000 0.439 352 I N 3.741 124.135 120.570 -0.293 0.000 2.336 352 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 352 I C 0.359 176.346 176.117 -0.218 0.000 0.991 352 I CA -0.761 60.329 61.300 -0.350 0.000 1.227 352 I CB 1.171 38.813 38.000 -0.596 0.000 1.366 352 I HN 0.468 nan 8.210 nan 0.000 0.466 353 K N 3.854 124.175 120.400 -0.132 0.000 2.244 353 K HA 0.673 4.992 4.320 -0.002 0.000 0.260 353 K C -0.326 176.253 176.600 -0.035 0.000 0.951 353 K CA -0.531 55.711 56.287 -0.075 0.000 0.826 353 K CB 2.318 34.790 32.500 -0.048 0.000 1.108 353 K HN 0.646 nan 8.250 nan 0.000 0.433 354 T N 0.524 115.054 114.554 -0.039 0.000 2.957 354 T HA 0.174 4.524 4.350 -0.002 0.000 0.336 354 T C -0.282 174.407 174.700 -0.018 0.000 1.462 354 T CA -0.736 61.355 62.100 -0.016 0.000 1.073 354 T CB 0.984 69.846 68.868 -0.010 0.000 1.319 354 T HN 0.548 nan 8.240 nan 0.000 0.485 355 N N 1.521 120.218 118.700 -0.004 0.000 2.457 355 N HA 0.092 4.831 4.740 -0.002 0.000 0.180 355 N C 0.801 176.329 175.510 0.031 0.000 1.050 355 N CA 0.572 53.627 53.050 0.009 0.000 0.906 355 N CB 0.208 38.703 38.487 0.013 0.000 0.968 355 N HN 0.665 nan 8.380 nan 0.000 0.445 356 A N 0.682 123.517 122.820 0.025 0.000 3.245 356 A HA 0.202 4.521 4.320 -0.002 0.000 0.282 356 A C 0.056 177.618 177.584 -0.038 0.000 1.417 356 A CA -0.474 51.610 52.037 0.079 0.000 1.149 356 A CB -0.586 18.452 19.000 0.063 0.000 1.155 356 A HN 0.272 nan 8.150 nan 0.000 0.602 357 c N 4.976 123.589 118.600 0.022 0.000 2.145 357 c HA 0.591 5.160 4.570 -0.002 0.000 0.374 357 c C -0.014 174.096 174.090 0.035 0.000 1.035 357 c CA -0.318 55.986 56.329 -0.042 0.000 1.431 357 c CB -1.942 40.550 42.510 -0.029 0.000 1.789 357 c HN 0.772 nan 8.230 nan 0.000 0.483 358 H N 1.858 120.928 119.070 -0.000 0.000 3.017 358 H HA 0.368 4.922 4.556 -0.003 0.000 0.346 358 H C -1.024 174.319 175.328 0.024 0.000 1.286 358 H CA -0.835 55.219 56.048 0.011 0.000 1.120 358 H CB 0.346 30.121 29.762 0.021 0.000 1.860 358 H HN 0.374 nan 8.280 nan 0.000 0.542 359 N N -0.185 118.592 118.700 0.129 0.000 2.447 359 N HA 0.286 5.025 4.740 -0.002 0.000 0.263 359 N C 1.175 176.777 175.510 0.153 0.000 1.226 359 N CA 2.199 55.300 53.050 0.085 0.000 0.906 359 N CB 0.272 38.814 38.487 0.091 0.000 1.060 359 N HN 0.912 nan 8.380 nan 0.000 0.468 360 G N 0.771 109.628 108.800 0.094 0.000 2.175 360 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 360 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 360 G C 0.525 175.530 174.900 0.175 0.000 0.982 360 G CA -0.179 45.038 45.100 0.196 0.000 0.641 360 G HN 0.854 nan 8.290 nan 0.000 0.527 361 G N -0.587 108.037 108.800 -0.292 0.000 2.634 361 G HA2 0.561 4.520 3.960 -0.002 0.000 0.255 361 G HA3 0.561 4.520 3.960 -0.002 0.000 0.255 361 G C 0.149 174.868 174.900 -0.302 0.000 1.205 361 G CA 0.720 45.442 45.100 -0.629 0.000 0.884 361 G HN 0.583 nan 8.290 nan 0.000 0.549 362 T N 0.242 114.574 114.554 -0.370 0.000 2.902 362 T HA 0.604 4.953 4.350 -0.002 0.000 0.283 362 T C -0.654 173.917 174.700 -0.215 0.000 1.009 362 T CA 0.013 61.731 62.100 -0.637 0.000 1.051 362 T CB 1.081 69.591 68.868 -0.597 0.000 0.999 362 T HN 0.594 nan 8.240 nan 0.000 0.474 363 F N -0.963 118.742 119.950 -0.409 0.000 2.645 363 F HA 0.712 5.238 4.527 -0.003 0.000 0.310 363 F C 0.150 175.848 175.800 -0.170 0.000 1.102 363 F CA -1.168 56.693 58.000 -0.233 0.000 0.952 363 F CB 1.389 40.276 39.000 -0.189 0.000 1.326 363 F HN 0.484 nan 8.300 nan 0.000 0.456 364 S N -1.380 114.300 115.700 -0.032 0.000 2.998 364 S HA 0.363 4.832 4.470 -0.002 0.000 0.256 364 S C -0.840 173.793 174.600 0.055 0.000 0.970 364 S CA -0.406 57.731 58.200 -0.105 0.000 1.238 364 S CB -0.472 62.661 63.200 -0.111 0.000 1.170 364 S HN 0.705 nan 8.310 nan 0.000 0.663 365 E N 1.139 121.436 120.200 0.161 0.000 2.224 365 E HA 0.672 5.021 4.350 -0.002 0.000 0.265 365 E C -1.563 175.086 176.600 0.082 0.000 0.878 365 E CA -0.830 55.629 56.400 0.099 0.000 0.759 365 E CB 2.539 32.264 29.700 0.042 0.000 1.164 365 E HN 0.165 nan 8.360 nan 0.000 0.414 366 V N 4.124 124.044 119.914 0.010 0.000 2.686 366 V HA 0.422 4.541 4.120 -0.002 0.000 0.306 366 V C -0.504 175.422 176.094 -0.281 0.000 1.065 366 V CA -0.705 61.467 62.300 -0.214 0.000 0.894 366 V CB 1.802 33.412 31.823 -0.355 0.000 1.004 366 V HN 0.623 nan 8.190 nan 0.000 0.424 367 I N 4.361 124.739 120.570 -0.320 0.000 2.336 367 I HA 0.461 4.630 4.170 -0.002 0.000 0.292 367 I C -0.994 174.918 176.117 -0.342 0.000 0.991 367 I CA -0.207 60.976 61.300 -0.196 0.000 1.227 367 I CB 1.248 39.190 38.000 -0.097 0.000 1.366 367 I HN 0.431 nan 8.210 nan 0.000 0.466 368 F N 5.981 125.925 119.950 -0.010 0.000 2.385 368 F HA 0.520 5.046 4.527 -0.002 0.000 0.360 368 F C 0.695 176.487 175.800 -0.012 0.000 1.122 368 F CA -0.457 57.536 58.000 -0.012 0.000 1.090 368 F CB 0.687 39.682 39.000 -0.008 0.000 1.150 368 F HN 0.341 nan 8.300 nan 0.000 0.472 369 R N 0.000 120.564 120.500 0.107 0.000 2.786 369 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 369 R CA 0.000 56.139 56.100 0.065 0.000 0.921 369 R CB 0.000 30.309 30.300 0.016 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535