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 3cul_1_A DATA FIRST_RESID 301 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKXRGQA DATA SEQUENCE FVIFKEVSSA TNALRSXQGF PFYDKPXRIQ YAKTDSDIIA K 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 0.228 301 T C 0.000 174.648 174.700 -0.086 0.000 1.109 301 T CA 0.000 62.141 62.100 0.068 0.000 1.349 301 T CB 0.000 68.932 68.868 0.107 0.000 0.612 302 R N 3.874 124.271 120.500 -0.172 0.000 2.335 302 R HA 0.840 5.179 4.340 -0.002 0.000 0.302 302 R C -2.475 173.485 176.300 -0.567 0.000 1.147 302 R CA -1.520 54.412 56.100 -0.280 0.000 1.111 302 R CB -0.320 29.897 30.300 -0.138 0.000 1.122 302 R HN 0.617 nan 8.270 nan 0.000 0.557 303 P HA -0.164 nan 4.420 nan 0.000 0.261 303 P C -0.966 176.023 177.300 -0.517 0.000 1.133 303 P CA 0.502 62.864 63.100 -1.229 0.000 0.756 303 P CB 0.517 31.851 31.700 -0.609 0.000 0.726 304 N N 1.656 120.237 118.700 -0.198 0.000 2.357 304 N HA 0.110 4.848 4.740 -0.002 0.000 0.284 304 N C 0.750 176.350 175.510 0.150 0.000 1.236 304 N CA -0.571 52.520 53.050 0.069 0.000 0.774 304 N CB 1.012 39.602 38.487 0.172 0.000 1.534 304 N HN 0.254 nan 8.380 nan 0.000 0.478 305 H N -0.126 119.018 119.070 0.123 0.000 2.518 305 H HA 0.060 4.614 4.556 -0.003 0.000 0.289 305 H C -0.047 175.418 175.328 0.229 0.000 1.051 305 H CA 1.307 57.446 56.048 0.152 0.000 1.280 305 H CB 0.350 30.181 29.762 0.115 0.000 1.380 305 H HN 0.251 nan 8.280 nan 0.000 0.566 306 T N 1.964 116.716 114.554 0.329 0.000 2.786 306 T HA 0.394 4.743 4.350 -0.002 0.000 0.283 306 T C 0.158 175.009 174.700 0.252 0.000 0.992 306 T CA -0.772 61.506 62.100 0.297 0.000 0.954 306 T CB 1.131 70.169 68.868 0.285 0.000 0.934 306 T HN 0.184 nan 8.240 nan 0.000 0.440 307 I N 1.122 121.785 120.570 0.156 0.000 2.499 307 I HA 0.660 4.828 4.170 -0.002 0.000 0.296 307 I C -0.713 175.376 176.117 -0.047 0.000 0.992 307 I CA -1.075 60.214 61.300 -0.019 0.000 1.297 307 I CB 0.822 38.705 38.000 -0.194 0.000 1.410 307 I HN 0.578 nan 8.210 nan 0.000 0.507 308 Y N 6.303 126.467 120.300 -0.225 0.000 2.352 308 Y HA 0.755 5.304 4.550 -0.001 0.000 0.339 308 Y C -1.038 174.641 175.900 -0.368 0.000 0.992 308 Y CA -0.963 56.881 58.100 -0.426 0.000 1.100 308 Y CB 1.285 39.542 38.460 -0.339 0.000 1.192 308 Y HN 0.493 nan 8.280 nan 0.000 0.458 309 I N 7.436 127.364 120.570 -1.071 0.000 2.498 309 I HA 0.423 4.591 4.170 -0.002 0.000 0.290 309 I C -1.167 174.460 176.117 -0.817 0.000 1.032 309 I CA -0.962 59.900 61.300 -0.730 0.000 1.073 309 I CB 1.907 39.642 38.000 -0.441 0.000 1.251 309 I HN 0.728 nan 8.210 nan 0.000 0.426 310 N N 4.872 123.278 118.700 -0.490 0.000 2.831 310 N HA 0.310 5.049 4.740 -0.002 0.000 0.276 310 N C -0.260 175.189 175.510 -0.102 0.000 1.416 310 N CA -0.712 52.168 53.050 -0.284 0.000 0.799 310 N CB 1.946 40.340 38.487 -0.156 0.000 1.554 310 N HN 0.810 nan 8.380 nan 0.000 0.541 311 N N -0.885 117.797 118.700 -0.030 0.000 2.815 311 N HA -0.133 4.605 4.740 -0.002 0.000 0.248 311 N C -1.254 174.292 175.510 0.058 0.000 1.110 311 N CA 0.033 53.095 53.050 0.020 0.000 0.699 311 N CB -0.837 37.665 38.487 0.025 0.000 1.040 311 N HN 0.487 nan 8.380 nan 0.000 0.555 312 L N 1.064 122.323 121.223 0.060 0.000 2.334 312 L HA 0.271 4.610 4.340 -0.002 0.000 0.277 312 L C 1.050 178.013 176.870 0.156 0.000 1.075 312 L CA -0.647 54.289 54.840 0.159 0.000 0.804 312 L CB 1.029 43.171 42.059 0.139 0.000 1.174 312 L HN 0.176 nan 8.230 nan 0.000 0.438 313 N N 2.423 121.254 118.700 0.218 0.000 2.414 313 N HA -0.083 4.656 4.740 -0.002 0.000 0.268 313 N C 0.646 176.188 175.510 0.054 0.000 1.286 313 N CA 0.470 53.589 53.050 0.116 0.000 0.896 313 N CB 0.737 39.282 38.487 0.097 0.000 1.093 313 N HN 0.591 nan 8.380 nan 0.000 0.480 314 E N 1.828 122.046 120.200 0.030 0.000 2.478 314 E HA -0.113 4.235 4.350 -0.002 0.000 0.198 314 E C 1.051 177.639 176.600 -0.020 0.000 1.046 314 E CA 0.341 56.749 56.400 0.013 0.000 0.870 314 E CB 0.350 30.060 29.700 0.017 0.000 0.818 314 E HN 0.425 nan 8.360 nan 0.000 0.527 315 K N 0.419 120.787 120.400 -0.054 0.000 2.076 315 K HA -0.002 4.316 4.320 -0.002 0.000 0.204 315 K C 0.962 177.489 176.600 -0.121 0.000 1.051 315 K CA 0.203 56.441 56.287 -0.082 0.000 0.949 315 K CB -0.209 32.232 32.500 -0.098 0.000 0.726 315 K HN 0.077 nan 8.250 nan 0.000 0.443 316 I N 2.922 123.373 120.570 -0.199 0.000 2.906 316 I HA -0.012 4.157 4.170 -0.002 0.000 0.301 316 I C 0.988 177.043 176.117 -0.102 0.000 1.221 316 I CA 0.553 61.704 61.300 -0.248 0.000 1.435 316 I CB -1.185 36.623 38.000 -0.320 0.000 1.345 316 I HN 0.266 nan 8.210 nan 0.000 0.558 317 K N 6.986 127.336 120.400 -0.082 0.000 2.187 317 K HA 0.029 4.348 4.320 -0.002 0.000 0.247 317 K C 1.248 177.850 176.600 0.004 0.000 1.019 317 K CA 0.371 56.640 56.287 -0.031 0.000 0.893 317 K CB 0.356 32.840 32.500 -0.027 0.000 1.025 317 K HN 0.763 nan 8.250 nan 0.000 0.500 318 K N 0.377 120.789 120.400 0.019 0.000 1.969 318 K HA -0.212 4.106 4.320 -0.002 0.000 0.216 318 K C 2.302 178.935 176.600 0.054 0.000 1.048 318 K CA 2.615 58.927 56.287 0.042 0.000 0.948 318 K CB -0.778 31.745 32.500 0.037 0.000 0.726 318 K HN 0.791 nan 8.250 nan 0.000 0.442 319 D N -0.172 120.253 120.400 0.041 0.000 2.157 319 D HA -0.298 4.340 4.640 -0.002 0.000 0.191 319 D C 2.005 178.342 176.300 0.062 0.000 1.004 319 D CA 2.922 56.948 54.000 0.044 0.000 0.854 319 D CB -1.185 39.632 40.800 0.027 0.000 0.936 319 D HN 0.654 nan 8.370 nan 0.000 0.446 320 E N -0.486 119.747 120.200 0.054 0.000 2.058 320 E HA 0.038 4.386 4.350 -0.002 0.000 0.194 320 E C 2.194 178.882 176.600 0.147 0.000 0.997 320 E CA 1.419 57.865 56.400 0.076 0.000 0.801 320 E CB -0.854 28.866 29.700 0.032 0.000 0.746 320 E HN 0.575 nan 8.360 nan 0.000 0.450 321 L N 0.836 122.153 121.223 0.157 0.000 1.990 321 L HA -0.199 4.139 4.340 -0.002 0.000 0.213 321 L C 2.457 179.484 176.870 0.262 0.000 1.072 321 L CA 2.731 57.731 54.840 0.267 0.000 0.755 321 L CB -0.350 41.837 42.059 0.214 0.000 0.889 321 L HN 0.335 nan 8.230 nan 0.000 0.432 322 K N -0.462 120.044 120.400 0.177 0.000 2.063 322 K HA -0.241 4.077 4.320 -0.002 0.000 0.208 322 K C 2.272 178.986 176.600 0.190 0.000 1.048 322 K CA 2.110 58.497 56.287 0.166 0.000 0.928 322 K CB -0.506 32.065 32.500 0.118 0.000 0.713 322 K HN 0.455 nan 8.250 nan 0.000 0.442 323 K N 1.389 121.881 120.400 0.153 0.000 2.009 323 K HA -0.152 4.167 4.320 -0.002 0.000 0.210 323 K C 2.200 178.909 176.600 0.183 0.000 1.049 323 K CA 2.191 58.557 56.287 0.132 0.000 0.929 323 K CB -1.254 31.298 32.500 0.087 0.000 0.714 323 K HN 0.200 nan 8.250 nan 0.000 0.440 324 S N 1.123 116.956 115.700 0.221 0.000 2.370 324 S HA -0.078 4.391 4.470 -0.002 0.000 0.226 324 S C 2.156 176.934 174.600 0.297 0.000 1.033 324 S CA 1.453 59.809 58.200 0.260 0.000 1.011 324 S CB -0.365 63.029 63.200 0.323 0.000 0.852 324 S HN 0.421 nan 8.310 nan 0.000 0.457 325 L N 0.347 121.772 121.223 0.336 0.000 2.083 325 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 325 L C 2.539 179.549 176.870 0.234 0.000 1.083 325 L CA 1.660 56.654 54.840 0.258 0.000 0.752 325 L CB -0.559 41.651 42.059 0.251 0.000 0.899 325 L HN 0.396 nan 8.230 nan 0.000 0.433 326 H N -0.496 118.654 119.070 0.134 0.000 2.357 326 H HA -0.110 4.446 4.556 0.001 0.000 0.301 326 H C 2.204 177.563 175.328 0.052 0.000 1.082 326 H CA 1.384 57.485 56.048 0.088 0.000 1.342 326 H CB 0.208 30.004 29.762 0.057 0.000 1.389 326 H HN 0.320 nan 8.280 nan 0.000 0.511 327 A N 0.762 123.702 122.820 0.200 0.000 1.858 327 A HA -0.151 4.167 4.320 -0.002 0.000 0.216 327 A C 2.439 180.001 177.584 -0.037 0.000 1.190 327 A CA 1.739 53.829 52.037 0.089 0.000 0.617 327 A CB -0.813 18.221 19.000 0.057 0.000 0.827 327 A HN 0.490 nan 8.150 nan 0.000 0.443 328 I N -1.978 118.521 120.570 -0.119 0.000 2.226 328 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 328 I C 2.161 178.056 176.117 -0.369 0.000 1.100 328 I CA 1.493 62.582 61.300 -0.351 0.000 1.374 328 I CB -0.374 37.270 38.000 -0.593 0.000 1.057 328 I HN 0.288 nan 8.210 nan 0.000 0.413 329 F N 0.709 120.684 119.950 0.041 0.000 2.473 329 F HA -0.061 4.465 4.527 -0.002 0.000 0.294 329 F C 2.817 178.685 175.800 0.114 0.000 1.103 329 F CA 0.897 59.010 58.000 0.188 0.000 1.442 329 F CB -0.755 38.255 39.000 0.017 0.000 1.097 329 F HN 0.053 nan 8.300 nan 0.000 0.547 330 S N 1.365 117.079 115.700 0.023 0.000 2.537 330 S HA -0.195 4.274 4.470 -0.002 0.000 0.240 330 S C 1.592 176.214 174.600 0.037 0.000 0.981 330 S CA 0.522 58.697 58.200 -0.041 0.000 0.948 330 S CB -0.803 62.355 63.200 -0.070 0.000 0.759 330 S HN 0.585 nan 8.310 nan 0.000 0.531 331 R N -0.827 119.645 120.500 -0.048 0.000 2.721 331 R HA 0.337 4.675 4.340 -0.002 0.000 0.296 331 R C -0.265 175.834 176.300 -0.335 0.000 1.174 331 R CA -0.224 55.756 56.100 -0.200 0.000 1.129 331 R CB -0.529 29.574 30.300 -0.329 0.000 1.316 331 R HN 0.431 nan 8.270 nan 0.000 0.571 332 F N -0.038 120.003 119.950 0.152 0.000 2.831 332 F HA 0.435 4.961 4.527 -0.001 0.000 0.334 332 F C 0.906 176.792 175.800 0.142 0.000 1.071 332 F CA 0.322 58.407 58.000 0.143 0.000 1.172 332 F CB 1.700 40.834 39.000 0.224 0.000 1.054 332 F HN 0.347 nan 8.300 nan 0.000 0.572 333 G N 0.150 109.174 108.800 0.372 0.000 2.339 333 G HA2 0.133 4.091 3.960 -0.002 0.000 0.302 333 G HA3 0.133 4.091 3.960 -0.002 0.000 0.302 333 G C -1.685 173.393 174.900 0.296 0.000 1.425 333 G CA -1.092 44.186 45.100 0.296 0.000 0.899 333 G HN -0.075 nan 8.290 nan 0.000 0.619 334 Q N -0.392 119.533 119.800 0.207 0.000 2.330 334 Q HA 0.416 4.755 4.340 -0.002 0.000 0.279 334 Q C -0.115 175.952 176.000 0.112 0.000 1.024 334 Q CA 0.128 56.014 55.803 0.138 0.000 0.900 334 Q CB 0.441 29.247 28.738 0.114 0.000 1.221 334 Q HN 0.424 nan 8.270 nan 0.000 0.396 335 I N 4.787 125.343 120.570 -0.023 0.000 2.437 335 I HA 0.046 4.214 4.170 -0.002 0.000 0.298 335 I C 0.670 176.762 176.117 -0.043 0.000 0.984 335 I CA -0.316 60.882 61.300 -0.171 0.000 1.214 335 I CB 1.331 39.087 38.000 -0.405 0.000 1.365 335 I HN 0.741 nan 8.210 nan 0.000 0.469 336 L N 3.475 124.675 121.223 -0.039 0.000 2.408 336 L HA 0.293 4.632 4.340 -0.002 0.000 0.215 336 L C 0.026 176.901 176.870 0.009 0.000 1.081 336 L CA 0.650 55.496 54.840 0.010 0.000 0.840 336 L CB 0.256 42.328 42.059 0.022 0.000 1.002 336 L HN 0.630 nan 8.230 nan 0.000 0.468 337 D N -1.020 119.367 120.400 -0.022 0.000 2.751 337 D HA 0.327 4.966 4.640 -0.002 0.000 0.236 337 D C -1.524 174.767 176.300 -0.014 0.000 1.196 337 D CA -0.349 53.654 54.000 0.006 0.000 0.741 337 D CB 2.105 42.913 40.800 0.014 0.000 1.474 337 D HN -0.182 nan 8.370 nan 0.000 0.452 338 I N 2.642 123.230 120.570 0.030 0.000 2.418 338 I HA 0.359 4.527 4.170 -0.002 0.000 0.287 338 I C -0.384 175.775 176.117 0.070 0.000 1.008 338 I CA -0.671 60.650 61.300 0.035 0.000 1.104 338 I CB 1.843 39.879 38.000 0.060 0.000 1.264 338 I HN 0.167 nan 8.210 nan 0.000 0.438 339 L N 7.192 128.477 121.223 0.103 0.000 2.280 339 L HA 0.612 4.951 4.340 -0.002 0.000 0.287 339 L C -0.782 176.174 176.870 0.143 0.000 1.023 339 L CA -0.719 54.193 54.840 0.121 0.000 0.819 339 L CB 1.760 43.897 42.059 0.131 0.000 1.212 339 L HN 0.286 nan 8.230 nan 0.000 0.420 340 V N 2.268 122.246 119.914 0.106 0.000 2.656 340 V HA 0.586 4.705 4.120 -0.002 0.000 0.307 340 V C -0.355 175.791 176.094 0.087 0.000 1.051 340 V CA -0.389 61.970 62.300 0.098 0.000 0.893 340 V CB 2.216 34.090 31.823 0.086 0.000 0.999 340 V HN 0.776 nan 8.190 nan 0.000 0.426 341 S N 3.476 119.230 115.700 0.089 0.000 2.564 341 S HA 0.642 5.111 4.470 -0.002 0.000 0.274 341 S C -0.535 174.103 174.600 0.063 0.000 1.124 341 S CA -0.781 57.463 58.200 0.073 0.000 0.869 341 S CB 1.817 65.065 63.200 0.080 0.000 1.105 341 S HN 0.695 nan 8.310 nan 0.000 0.472 342 R N 2.106 122.636 120.500 0.049 0.000 2.834 342 R HA 0.305 4.644 4.340 -0.002 0.000 0.362 342 R C -0.428 175.894 176.300 0.036 0.000 1.147 342 R CA -0.246 55.878 56.100 0.040 0.000 1.125 342 R CB 0.737 31.055 30.300 0.031 0.000 1.361 342 R HN 0.505 nan 8.270 nan 0.000 0.598 343 S N 0.739 116.465 115.700 0.043 0.000 2.681 343 S HA 0.104 4.572 4.470 -0.002 0.000 0.270 343 S C 1.250 175.874 174.600 0.040 0.000 1.209 343 S CA -0.694 57.530 58.200 0.039 0.000 0.988 343 S CB 1.151 64.378 63.200 0.044 0.000 1.006 343 S HN 0.236 nan 8.310 nan 0.000 0.558 344 L N 1.196 122.440 121.223 0.035 0.000 2.083 344 L HA 0.040 4.379 4.340 -0.002 0.000 0.209 344 L C 1.201 178.097 176.870 0.043 0.000 1.083 344 L CA 2.053 56.914 54.840 0.034 0.000 0.752 344 L CB -1.400 40.675 42.059 0.028 0.000 0.899 344 L HN 0.724 nan 8.230 nan 0.000 0.433 348 G N 0.256 109.075 108.800 0.033 0.000 2.189 348 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.267 348 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.267 348 G C -0.328 174.557 174.900 -0.025 0.000 0.975 348 G CA 0.969 46.083 45.100 0.024 0.000 0.644 348 G HN 0.648 nan 8.290 nan 0.000 0.537 349 Q N -0.477 119.295 119.800 -0.048 0.000 2.399 349 Q HA 0.800 5.139 4.340 -0.002 0.000 0.276 349 Q C -0.250 175.639 176.000 -0.185 0.000 1.098 349 Q CA -0.203 55.483 55.803 -0.195 0.000 0.827 349 Q CB 2.385 31.025 28.738 -0.163 0.000 1.386 349 Q HN 1.009 nan 8.270 nan 0.000 0.443 350 A N 1.259 123.848 122.820 -0.385 0.000 2.520 350 A HA 0.731 5.049 4.320 -0.002 0.000 0.298 350 A C -1.823 175.493 177.584 -0.447 0.000 1.051 350 A CA -0.527 51.362 52.037 -0.247 0.000 0.690 350 A CB 0.952 19.866 19.000 -0.144 0.000 1.281 350 A HN 0.623 nan 8.150 nan 0.000 0.402 351 F N 1.918 121.812 119.950 -0.093 0.000 2.347 351 F HA 0.467 4.992 4.527 -0.003 0.000 0.366 351 F C -0.047 175.692 175.800 -0.101 0.000 1.107 351 F CA -0.400 57.564 58.000 -0.061 0.000 1.058 351 F CB 2.076 41.087 39.000 0.017 0.000 1.236 351 F HN 0.306 nan 8.300 nan 0.000 0.456 352 V N 5.703 125.582 119.914 -0.059 0.000 2.350 352 V HA 0.349 4.468 4.120 -0.002 0.000 0.276 352 V C 0.156 176.173 176.094 -0.129 0.000 1.028 352 V CA -0.658 61.520 62.300 -0.204 0.000 0.860 352 V CB 1.223 32.737 31.823 -0.514 0.000 0.990 352 V HN 0.472 nan 8.190 nan 0.000 0.453 353 I N 5.602 126.104 120.570 -0.113 0.000 2.337 353 I HA 0.402 4.571 4.170 -0.002 0.000 0.285 353 I C -0.177 175.911 176.117 -0.048 0.000 1.041 353 I CA -0.090 61.218 61.300 0.013 0.000 1.199 353 I CB 0.350 38.377 38.000 0.045 0.000 1.370 353 I HN 0.383 nan 8.210 nan 0.000 0.470 354 F N 4.536 124.519 119.950 0.056 0.000 2.399 354 F HA 0.218 4.744 4.527 -0.002 0.000 0.313 354 F C 1.686 177.565 175.800 0.133 0.000 1.202 354 F CA -0.207 57.835 58.000 0.070 0.000 1.192 354 F CB 0.718 39.751 39.000 0.054 0.000 1.256 354 F HN 0.418 nan 8.300 nan 0.000 0.558 355 K N -0.324 120.274 120.400 0.329 0.000 2.314 355 K HA 0.038 4.356 4.320 -0.002 0.000 0.198 355 K C -0.339 176.464 176.600 0.338 0.000 1.045 355 K CA 0.834 57.275 56.287 0.257 0.000 0.988 355 K CB 0.310 32.907 32.500 0.161 0.000 0.783 355 K HN 0.453 nan 8.250 nan 0.000 0.484 356 E N 0.842 121.210 120.200 0.280 0.000 2.224 356 E HA 0.066 4.414 4.350 -0.002 0.000 0.265 356 E C 0.756 177.325 176.600 -0.053 0.000 0.878 356 E CA -0.257 56.225 56.400 0.136 0.000 0.759 356 E CB 2.230 31.981 29.700 0.084 0.000 1.164 356 E HN -0.187 nan 8.360 nan 0.000 0.414 357 V N 1.978 121.689 119.914 -0.338 0.000 2.546 357 V HA -0.302 3.817 4.120 -0.002 0.000 0.254 357 V C 2.072 178.047 176.094 -0.199 0.000 1.076 357 V CA 2.503 64.577 62.300 -0.377 0.000 1.087 357 V CB -0.796 30.747 31.823 -0.466 0.000 0.674 357 V HN 0.625 nan 8.190 nan 0.000 0.470 358 S N -0.602 115.013 115.700 -0.141 0.000 2.423 358 S HA -0.162 4.306 4.470 -0.002 0.000 0.231 358 S C 2.018 176.523 174.600 -0.160 0.000 1.014 358 S CA 1.422 59.556 58.200 -0.109 0.000 0.965 358 S CB -0.319 62.846 63.200 -0.059 0.000 0.785 358 S HN 0.556 nan 8.310 nan 0.000 0.495 359 S N 2.329 117.900 115.700 -0.214 0.000 2.335 359 S HA 0.180 4.648 4.470 -0.002 0.000 0.217 359 S C 2.453 176.496 174.600 -0.928 0.000 1.032 359 S CA 0.809 58.782 58.200 -0.379 0.000 0.985 359 S CB -0.860 62.230 63.200 -0.183 0.000 0.896 359 S HN 0.701 nan 8.310 nan 0.000 0.445 360 A N 1.138 123.283 122.820 -1.125 0.000 1.884 360 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 360 A C 2.311 179.534 177.584 -0.602 0.000 1.197 360 A CA 2.536 53.907 52.037 -1.109 0.000 0.637 360 A CB -1.617 17.209 19.000 -0.289 0.000 0.827 360 A HN 0.511 nan 8.150 nan 0.000 0.450 361 T N -0.704 113.684 114.554 -0.275 0.000 2.759 361 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 361 T C 1.888 176.446 174.700 -0.236 0.000 1.042 361 T CA 1.825 63.860 62.100 -0.109 0.000 1.140 361 T CB -0.591 68.322 68.868 0.076 0.000 0.864 361 T HN 0.561 nan 8.240 nan 0.000 0.455 362 N N 0.535 119.067 118.700 -0.281 0.000 2.171 362 N HA 0.011 4.750 4.740 -0.002 0.000 0.184 362 N C 2.253 177.472 175.510 -0.485 0.000 1.021 362 N CA 1.205 54.111 53.050 -0.240 0.000 0.854 362 N CB -0.384 38.046 38.487 -0.094 0.000 0.994 362 N HN 0.532 nan 8.380 nan 0.000 0.426 363 A N 1.849 124.185 122.820 -0.806 0.000 1.883 363 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 363 A C 2.179 179.360 177.584 -0.671 0.000 1.186 363 A CA 1.080 52.335 52.037 -1.303 0.000 0.624 363 A CB -0.795 17.760 19.000 -0.742 0.000 0.822 363 A HN 0.271 nan 8.150 nan 0.000 0.444 364 L N 0.214 121.142 121.223 -0.492 0.000 1.971 364 L HA -0.181 4.158 4.340 -0.002 0.000 0.215 364 L C 2.674 179.398 176.870 -0.244 0.000 1.072 364 L CA 3.385 58.003 54.840 -0.370 0.000 0.758 364 L CB -1.569 40.175 42.059 -0.525 0.000 0.889 364 L HN 0.447 nan 8.230 nan 0.000 0.433 365 R N -0.001 120.373 120.500 -0.210 0.000 2.193 365 R HA 0.066 4.405 4.340 -0.002 0.000 0.229 365 R C 1.511 177.766 176.300 -0.075 0.000 1.110 365 R CA 1.297 57.331 56.100 -0.109 0.000 0.988 365 R CB -1.839 28.418 30.300 -0.071 0.000 0.871 365 R HN 0.714 nan 8.270 nan 0.000 0.458 369 G N 2.755 111.600 108.800 0.074 0.000 2.199 369 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.254 369 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.254 369 G C -0.082 174.865 174.900 0.079 0.000 0.982 369 G CA -0.028 45.109 45.100 0.062 0.000 0.632 369 G HN 0.666 nan 8.290 nan 0.000 0.529 370 F N 3.147 123.101 119.950 0.007 0.000 2.607 370 F HA 0.455 4.980 4.527 -0.003 0.000 0.374 370 F C -1.077 174.748 175.800 0.041 0.000 1.104 370 F CA -0.948 57.061 58.000 0.014 0.000 1.296 370 F CB 0.529 39.528 39.000 -0.002 0.000 1.085 370 F HN 0.023 nan 8.300 nan 0.000 0.584 371 P HA -0.014 nan 4.420 nan 0.000 0.268 371 P C -0.398 177.007 177.300 0.175 0.000 1.208 371 P CA 0.419 63.414 63.100 -0.176 0.000 0.777 371 P CB 0.448 31.934 31.700 -0.356 0.000 0.875 372 F N 0.537 120.462 119.950 -0.041 0.000 2.764 372 F HA 0.313 4.838 4.527 -0.003 0.000 0.342 372 F C -0.197 175.403 175.800 -0.333 0.000 0.873 372 F CA 0.176 58.120 58.000 -0.093 0.000 1.086 372 F CB 0.646 39.661 39.000 0.026 0.000 0.937 372 F HN 0.259 nan 8.300 nan 0.000 0.623 373 Y N 1.541 121.816 120.300 -0.041 0.000 3.172 373 Y HA 0.164 4.712 4.550 -0.004 0.000 0.219 373 Y C -0.377 175.503 175.900 -0.034 0.000 0.813 373 Y CA -0.866 57.156 58.100 -0.129 0.000 1.126 373 Y CB 0.080 38.425 38.460 -0.192 0.000 1.200 373 Y HN -0.006 nan 8.280 nan 0.000 0.598 374 D N 0.531 120.979 120.400 0.079 0.000 3.017 374 D HA -0.177 4.462 4.640 -0.002 0.000 0.220 374 D C -0.508 175.831 176.300 0.065 0.000 1.141 374 D CA 1.039 55.070 54.000 0.052 0.000 0.848 374 D CB -0.636 40.196 40.800 0.052 0.000 1.102 374 D HN 0.489 nan 8.370 nan 0.000 0.427 375 K N 0.243 120.700 120.400 0.096 0.000 2.588 375 K HA 0.307 4.626 4.320 -0.002 0.000 0.250 375 K C -2.442 174.224 176.600 0.109 0.000 0.972 375 K CA -1.250 55.096 56.287 0.100 0.000 0.821 375 K CB 3.318 35.897 32.500 0.132 0.000 1.249 375 K HN -0.187 nan 8.250 nan 0.000 0.442 379 I N 2.937 123.473 120.570 -0.056 0.000 2.648 379 I HA 0.550 4.719 4.170 -0.002 0.000 0.304 379 I C -0.169 175.896 176.117 -0.086 0.000 1.009 379 I CA -1.018 60.218 61.300 -0.106 0.000 1.114 379 I CB 2.254 40.165 38.000 -0.148 0.000 1.293 379 I HN 0.610 nan 8.210 nan 0.000 0.449 380 Q N 2.101 121.857 119.800 -0.072 0.000 2.590 380 Q HA 0.464 4.803 4.340 -0.002 0.000 0.295 380 Q C -1.732 174.217 176.000 -0.085 0.000 0.973 380 Q CA -0.887 54.886 55.803 -0.051 0.000 0.768 380 Q CB 2.500 31.292 28.738 0.090 0.000 1.479 380 Q HN 0.368 nan 8.270 nan 0.000 0.419 381 Y N 0.404 120.719 120.300 0.024 0.000 2.300 381 Y HA 0.466 5.014 4.550 -0.002 0.000 0.328 381 Y C 0.341 176.283 175.900 0.070 0.000 1.270 381 Y CA -0.247 57.871 58.100 0.030 0.000 1.352 381 Y CB 0.837 39.297 38.460 0.001 0.000 1.286 381 Y HN 0.617 nan 8.280 nan 0.000 0.536 382 A N 2.471 125.470 122.820 0.298 0.000 2.362 382 A HA 0.231 4.550 4.320 -0.002 0.000 0.276 382 A C 1.020 178.703 177.584 0.165 0.000 1.153 382 A CA -0.663 51.536 52.037 0.270 0.000 0.813 382 A CB 0.181 19.415 19.000 0.390 0.000 1.081 382 A HN 0.980 nan 8.150 nan 0.000 0.507 383 K N 0.621 121.072 120.400 0.085 0.000 2.293 383 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 383 K C -0.159 176.464 176.600 0.039 0.000 1.045 383 K CA 1.736 58.044 56.287 0.037 0.000 0.933 383 K CB -0.189 32.306 32.500 -0.008 0.000 0.736 383 K HN 0.766 nan 8.250 nan 0.000 0.463 384 T N 0.310 114.900 114.554 0.060 0.000 3.041 384 T HA 0.117 4.466 4.350 -0.002 0.000 0.321 384 T C -1.153 173.574 174.700 0.045 0.000 1.184 384 T CA -1.149 60.973 62.100 0.036 0.000 1.050 384 T CB 1.924 70.795 68.868 0.005 0.000 1.159 384 T HN -0.110 nan 8.240 nan 0.000 0.469 385 D N 1.942 122.367 120.400 0.042 0.000 2.515 385 D HA 0.155 4.793 4.640 -0.002 0.000 0.230 385 D C 0.234 176.537 176.300 0.004 0.000 1.181 385 D CA 0.792 54.818 54.000 0.044 0.000 0.875 385 D CB 0.406 41.220 40.800 0.024 0.000 1.213 385 D HN 0.378 nan 8.370 nan 0.000 0.478 386 S N 1.064 116.765 115.700 0.001 0.000 2.554 386 S HA 0.065 4.533 4.470 -0.002 0.000 0.278 386 S C 0.799 175.369 174.600 -0.051 0.000 1.242 386 S CA -0.811 57.364 58.200 -0.042 0.000 1.051 386 S CB 1.427 64.614 63.200 -0.022 0.000 0.986 386 S HN 0.334 nan 8.310 nan 0.000 0.502 387 D N 2.041 122.403 120.400 -0.064 0.000 2.242 387 D HA -0.223 4.416 4.640 -0.002 0.000 0.190 387 D C 1.758 178.031 176.300 -0.046 0.000 1.012 387 D CA 2.016 55.985 54.000 -0.052 0.000 0.875 387 D CB -0.375 40.393 40.800 -0.054 0.000 0.922 387 D HN 0.740 nan 8.370 nan 0.000 0.448 388 I N -2.525 118.018 120.570 -0.044 0.000 2.315 388 I HA -0.169 4.000 4.170 -0.002 0.000 0.248 388 I C 2.041 178.120 176.117 -0.063 0.000 1.117 388 I CA 0.795 62.069 61.300 -0.043 0.000 1.404 388 I CB -0.224 37.757 38.000 -0.032 0.000 1.071 388 I HN -0.083 nan 8.210 nan 0.000 0.419 389 I N 2.333 122.853 120.570 -0.085 0.000 2.179 389 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 389 I C 3.054 179.102 176.117 -0.115 0.000 1.088 389 I CA 1.772 62.980 61.300 -0.153 0.000 1.357 389 I CB -1.383 36.491 38.000 -0.211 0.000 1.051 389 I HN 0.360 nan 8.210 nan 0.000 0.409 390 A N 0.918 123.695 122.820 -0.072 0.000 1.883 390 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 390 A C 1.967 179.527 177.584 -0.041 0.000 1.186 390 A CA 1.945 53.954 52.037 -0.047 0.000 0.624 390 A CB -1.104 17.876 19.000 -0.034 0.000 0.822 390 A HN 0.412 nan 8.150 nan 0.000 0.444 391 K N 0.000 120.376 120.400 -0.039 0.000 2.780 391 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 391 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 391 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 391 K HN 0.000 nan 8.250 nan 0.000 0.543