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 3cun_1_A DATA FIRST_RESID 302 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKXRGQAF DATA SEQUENCE VIFKEVSSAT NALRSXQGFP FYDKPXRIQY AKTDSDIIAK 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 302 R HA 0.000 nan 4.340 nan 0.000 0.208 302 R C 0.000 175.906 176.300 -0.657 0.000 0.893 302 R CA 0.000 55.925 56.100 -0.291 0.000 0.921 302 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 303 P HA 0.218 nan 4.420 nan 0.000 0.268 303 P C -0.769 176.260 177.300 -0.452 0.000 1.189 303 P CA 0.027 62.628 63.100 -0.832 0.000 0.771 303 P CB 0.407 31.905 31.700 -0.337 0.000 0.822 304 N N -0.236 118.412 118.700 -0.086 0.000 2.846 304 N HA 0.014 4.755 4.740 0.003 0.000 0.248 304 N C 0.090 175.803 175.510 0.339 0.000 1.097 304 N CA -0.403 52.736 53.050 0.148 0.000 1.013 304 N CB 0.374 38.990 38.487 0.215 0.000 1.686 304 N HN 0.456 nan 8.380 nan 0.000 0.520 305 H N 0.469 119.635 119.070 0.161 0.000 2.560 305 H HA 0.027 4.585 4.556 0.004 0.000 0.283 305 H C -0.155 175.303 175.328 0.217 0.000 1.028 305 H CA 0.913 57.065 56.048 0.175 0.000 1.221 305 H CB 0.597 30.432 29.762 0.121 0.000 1.363 305 H HN 0.248 nan 8.280 nan 0.000 0.594 306 T N 1.977 116.734 114.554 0.337 0.000 2.890 306 T HA 0.307 4.659 4.350 0.003 0.000 0.295 306 T C 0.129 174.971 174.700 0.238 0.000 0.993 306 T CA -0.703 61.557 62.100 0.267 0.000 0.979 306 T CB 1.550 70.568 68.868 0.251 0.000 0.967 306 T HN 0.186 nan 8.240 nan 0.000 0.441 307 I N 0.795 121.441 120.570 0.127 0.000 2.713 307 I HA 0.702 4.874 4.170 0.003 0.000 0.300 307 I C -0.824 175.284 176.117 -0.015 0.000 1.009 307 I CA -1.007 60.287 61.300 -0.011 0.000 1.305 307 I CB 0.838 38.738 38.000 -0.167 0.000 1.430 307 I HN 0.628 nan 8.210 nan 0.000 0.546 308 Y N 5.618 125.796 120.300 -0.205 0.000 2.326 308 Y HA 0.695 5.247 4.550 0.004 0.000 0.329 308 Y C -1.251 174.453 175.900 -0.327 0.000 0.973 308 Y CA -0.987 56.889 58.100 -0.373 0.000 1.162 308 Y CB 1.100 39.364 38.460 -0.327 0.000 1.147 308 Y HN 0.517 nan 8.280 nan 0.000 0.456 309 I N 7.501 127.587 120.570 -0.806 0.000 2.437 309 I HA 0.434 4.606 4.170 0.003 0.000 0.298 309 I C -0.626 175.028 176.117 -0.770 0.000 0.984 309 I CA -0.777 60.167 61.300 -0.593 0.000 1.214 309 I CB 1.599 39.368 38.000 -0.385 0.000 1.365 309 I HN 0.761 nan 8.210 nan 0.000 0.469 310 N N 4.855 123.293 118.700 -0.435 0.000 2.732 310 N HA 0.236 4.978 4.740 0.003 0.000 0.259 310 N C -0.439 175.016 175.510 -0.091 0.000 1.402 310 N CA -0.580 52.295 53.050 -0.292 0.000 0.829 310 N CB 1.823 40.182 38.487 -0.213 0.000 1.495 310 N HN 0.734 nan 8.380 nan 0.000 0.511 311 N N -0.373 118.309 118.700 -0.030 0.000 2.816 311 N HA -0.133 4.608 4.740 0.003 0.000 0.247 311 N C -1.397 174.153 175.510 0.066 0.000 1.100 311 N CA 0.228 53.293 53.050 0.025 0.000 0.687 311 N CB -1.151 37.356 38.487 0.033 0.000 1.003 311 N HN 0.574 nan 8.380 nan 0.000 0.554 312 L N 0.820 122.080 121.223 0.063 0.000 2.343 312 L HA 0.333 4.675 4.340 0.003 0.000 0.275 312 L C 1.163 178.108 176.870 0.126 0.000 1.056 312 L CA -0.786 54.149 54.840 0.158 0.000 0.804 312 L CB 0.972 43.109 42.059 0.130 0.000 1.203 312 L HN 0.136 nan 8.230 nan 0.000 0.440 313 N N 1.850 120.644 118.700 0.157 0.000 2.434 313 N HA -0.063 4.679 4.740 0.003 0.000 0.268 313 N C 0.661 176.168 175.510 -0.005 0.000 1.256 313 N CA 0.451 53.528 53.050 0.046 0.000 0.914 313 N CB 0.821 39.295 38.487 -0.023 0.000 1.088 313 N HN 0.596 nan 8.380 nan 0.000 0.478 314 E N 2.472 122.668 120.200 -0.008 0.000 2.338 314 E HA -0.183 4.168 4.350 0.003 0.000 0.197 314 E C 1.007 177.578 176.600 -0.048 0.000 1.007 314 E CA 0.683 57.073 56.400 -0.017 0.000 0.849 314 E CB 0.294 29.990 29.700 -0.005 0.000 0.774 314 E HN 0.472 nan 8.360 nan 0.000 0.506 315 K N 0.730 121.081 120.400 -0.081 0.000 2.062 315 K HA -0.053 4.268 4.320 0.003 0.000 0.205 315 K C 0.568 177.075 176.600 -0.156 0.000 1.051 315 K CA 0.374 56.596 56.287 -0.109 0.000 0.941 315 K CB 0.083 32.509 32.500 -0.122 0.000 0.719 315 K HN -0.068 nan 8.250 nan 0.000 0.440 316 I N 2.950 123.374 120.570 -0.242 0.000 2.821 316 I HA -0.078 4.094 4.170 0.003 0.000 0.294 316 I C 0.889 176.929 176.117 -0.128 0.000 1.210 316 I CA 0.510 61.637 61.300 -0.288 0.000 1.430 316 I CB -0.694 37.084 38.000 -0.370 0.000 1.356 316 I HN 0.197 nan 8.210 nan 0.000 0.563 317 K N 6.628 126.968 120.400 -0.099 0.000 2.276 317 K HA 0.046 4.368 4.320 0.003 0.000 0.259 317 K C 1.197 177.790 176.600 -0.011 0.000 1.001 317 K CA 0.206 56.467 56.287 -0.043 0.000 0.927 317 K CB 0.381 32.861 32.500 -0.034 0.000 0.969 317 K HN 0.774 nan 8.250 nan 0.000 0.490 318 K N 0.472 120.875 120.400 0.005 0.000 1.971 318 K HA -0.251 4.070 4.320 0.003 0.000 0.221 318 K C 2.216 178.837 176.600 0.036 0.000 1.050 318 K CA 2.914 59.215 56.287 0.024 0.000 0.967 318 K CB -0.830 31.682 32.500 0.020 0.000 0.733 318 K HN 0.782 nan 8.250 nan 0.000 0.445 319 D N 0.552 120.968 120.400 0.027 0.000 2.172 319 D HA -0.237 4.405 4.640 0.003 0.000 0.196 319 D C 1.844 178.174 176.300 0.049 0.000 0.999 319 D CA 2.015 56.034 54.000 0.031 0.000 0.856 319 D CB -0.584 40.227 40.800 0.018 0.000 0.934 319 D HN 0.514 nan 8.370 nan 0.000 0.453 320 E N -1.054 119.173 120.200 0.046 0.000 2.152 320 E HA 0.056 4.408 4.350 0.003 0.000 0.192 320 E C 1.947 178.625 176.600 0.130 0.000 0.983 320 E CA 0.295 56.737 56.400 0.069 0.000 0.818 320 E CB -0.089 29.629 29.700 0.031 0.000 0.758 320 E HN 0.537 nan 8.360 nan 0.000 0.467 321 L N 1.118 122.416 121.223 0.125 0.000 1.988 321 L HA -0.137 4.205 4.340 0.003 0.000 0.207 321 L C 1.608 178.616 176.870 0.231 0.000 1.071 321 L CA 1.911 56.883 54.840 0.218 0.000 0.744 321 L CB -0.389 41.768 42.059 0.163 0.000 0.893 321 L HN -0.081 nan 8.230 nan 0.000 0.433 322 K N 0.047 120.535 120.400 0.147 0.000 2.074 322 K HA -0.260 4.062 4.320 0.003 0.000 0.209 322 K C 2.260 178.957 176.600 0.161 0.000 1.048 322 K CA 2.335 58.699 56.287 0.128 0.000 0.926 322 K CB -0.576 31.967 32.500 0.071 0.000 0.713 322 K HN 0.465 nan 8.250 nan 0.000 0.444 323 K N 1.345 121.830 120.400 0.142 0.000 2.000 323 K HA -0.227 4.094 4.320 0.003 0.000 0.218 323 K C 2.196 178.911 176.600 0.191 0.000 1.053 323 K CA 2.437 58.811 56.287 0.145 0.000 0.946 323 K CB -1.460 31.107 32.500 0.112 0.000 0.723 323 K HN 0.249 nan 8.250 nan 0.000 0.446 324 S N 1.030 116.866 115.700 0.226 0.000 2.370 324 S HA -0.093 4.379 4.470 0.003 0.000 0.226 324 S C 2.172 176.913 174.600 0.234 0.000 1.033 324 S CA 1.482 59.842 58.200 0.267 0.000 1.011 324 S CB -0.370 63.087 63.200 0.428 0.000 0.852 324 S HN 0.418 nan 8.310 nan 0.000 0.457 325 L N 0.389 121.765 121.223 0.254 0.000 2.017 325 L HA -0.168 4.174 4.340 0.003 0.000 0.208 325 L C 2.611 179.611 176.870 0.216 0.000 1.073 325 L CA 1.790 56.745 54.840 0.192 0.000 0.745 325 L CB -0.560 41.603 42.059 0.174 0.000 0.894 325 L HN 0.373 nan 8.230 nan 0.000 0.432 326 H N -0.221 118.913 119.070 0.106 0.000 2.387 326 H HA -0.122 4.434 4.556 0.000 0.000 0.299 326 H C 2.089 177.453 175.328 0.060 0.000 1.090 326 H CA 1.384 57.478 56.048 0.077 0.000 1.332 326 H CB 0.120 29.908 29.762 0.043 0.000 1.386 326 H HN 0.310 nan 8.280 nan 0.000 0.516 327 A N 0.412 123.271 122.820 0.064 0.000 1.933 327 A HA -0.108 4.214 4.320 0.003 0.000 0.218 327 A C 2.490 179.993 177.584 -0.134 0.000 1.175 327 A CA 1.653 53.674 52.037 -0.028 0.000 0.628 327 A CB -0.639 18.376 19.000 0.025 0.000 0.814 327 A HN 0.511 nan 8.150 nan 0.000 0.444 328 I N -2.283 118.186 120.570 -0.167 0.000 2.206 328 I HA -0.134 4.038 4.170 0.003 0.000 0.239 328 I C 2.059 177.981 176.117 -0.324 0.000 1.078 328 I CA 1.162 62.247 61.300 -0.358 0.000 1.367 328 I CB -0.332 37.309 38.000 -0.598 0.000 1.078 328 I HN 0.277 nan 8.210 nan 0.000 0.413 329 F N 1.153 121.142 119.950 0.065 0.000 2.407 329 F HA -0.126 4.403 4.527 0.003 0.000 0.299 329 F C 2.848 178.800 175.800 0.254 0.000 1.097 329 F CA 1.075 59.274 58.000 0.331 0.000 1.422 329 F CB -0.751 38.348 39.000 0.164 0.000 1.067 329 F HN 0.104 nan 8.300 nan 0.000 0.539 330 S N 1.175 116.877 115.700 0.004 0.000 2.469 330 S HA -0.211 4.261 4.470 0.003 0.000 0.238 330 S C 1.983 176.560 174.600 -0.038 0.000 0.998 330 S CA 0.869 58.983 58.200 -0.144 0.000 0.957 330 S CB -0.693 62.172 63.200 -0.559 0.000 0.764 330 S HN 0.601 nan 8.310 nan 0.000 0.514 331 R N -0.355 120.069 120.500 -0.127 0.000 2.275 331 R HA 0.173 4.515 4.340 0.003 0.000 0.199 331 R C 0.738 176.855 176.300 -0.304 0.000 0.989 331 R CA 0.486 56.430 56.100 -0.260 0.000 1.016 331 R CB -0.622 29.429 30.300 -0.415 0.000 0.918 331 R HN 0.485 nan 8.270 nan 0.000 0.473 332 F N 1.359 121.332 119.950 0.039 0.000 2.797 332 F HA 0.366 4.896 4.527 0.005 0.000 0.302 332 F C 1.221 176.994 175.800 -0.044 0.000 1.130 332 F CA 0.779 58.765 58.000 -0.024 0.000 1.387 332 F CB 0.789 39.756 39.000 -0.054 0.000 1.107 332 F HN 0.340 nan 8.300 nan 0.000 0.577 333 G N -0.298 108.624 108.800 0.202 0.000 2.361 333 G HA2 0.022 3.984 3.960 0.003 0.000 0.305 333 G HA3 0.022 3.984 3.960 0.003 0.000 0.305 333 G C -1.603 173.460 174.900 0.270 0.000 1.367 333 G CA -1.166 44.037 45.100 0.171 0.000 0.951 333 G HN -0.056 nan 8.290 nan 0.000 0.615 334 Q N -0.574 119.346 119.800 0.200 0.000 2.337 334 Q HA 0.485 4.827 4.340 0.003 0.000 0.270 334 Q C -0.168 175.972 176.000 0.234 0.000 1.002 334 Q CA 0.103 56.011 55.803 0.174 0.000 0.888 334 Q CB 0.411 29.215 28.738 0.110 0.000 1.222 334 Q HN 0.429 nan 8.270 nan 0.000 0.400 335 I N 5.164 125.822 120.570 0.145 0.000 2.378 335 I HA 0.061 4.233 4.170 0.003 0.000 0.291 335 I C 0.649 176.790 176.117 0.041 0.000 0.992 335 I CA -0.421 60.897 61.300 0.030 0.000 1.154 335 I CB 1.522 39.499 38.000 -0.039 0.000 1.315 335 I HN 0.741 nan 8.210 nan 0.000 0.448 336 L N 3.844 125.063 121.223 -0.008 0.000 2.240 336 L HA 0.128 4.470 4.340 0.003 0.000 0.211 336 L C 0.408 177.272 176.870 -0.010 0.000 1.106 336 L CA 1.113 55.952 54.840 -0.001 0.000 0.793 336 L CB 0.017 42.073 42.059 -0.006 0.000 0.927 336 L HN 0.694 nan 8.230 nan 0.000 0.446 337 D N -1.665 118.717 120.400 -0.031 0.000 2.997 337 D HA 0.222 4.864 4.640 0.003 0.000 0.276 337 D C -1.627 174.649 176.300 -0.040 0.000 1.141 337 D CA -0.477 53.507 54.000 -0.027 0.000 0.727 337 D CB 1.075 41.864 40.800 -0.017 0.000 1.306 337 D HN -0.181 nan 8.370 nan 0.000 0.439 338 I N 2.082 122.641 120.570 -0.018 0.000 2.447 338 I HA 0.359 4.531 4.170 0.003 0.000 0.287 338 I C -0.365 175.767 176.117 0.025 0.000 1.023 338 I CA -0.731 60.563 61.300 -0.011 0.000 1.083 338 I CB 1.882 39.887 38.000 0.008 0.000 1.245 338 I HN 0.206 nan 8.210 nan 0.000 0.434 339 L N 6.953 128.218 121.223 0.070 0.000 2.282 339 L HA 0.670 5.012 4.340 0.003 0.000 0.288 339 L C -0.745 176.198 176.870 0.120 0.000 1.033 339 L CA -0.751 54.150 54.840 0.101 0.000 0.807 339 L CB 1.801 43.945 42.059 0.141 0.000 1.209 339 L HN 0.290 nan 8.230 nan 0.000 0.423 340 V N 2.069 122.034 119.914 0.085 0.000 2.808 340 V HA 0.586 4.708 4.120 0.003 0.000 0.308 340 V C -0.577 175.558 176.094 0.067 0.000 1.099 340 V CA -0.441 61.904 62.300 0.074 0.000 0.920 340 V CB 2.308 34.162 31.823 0.052 0.000 1.014 340 V HN 0.794 nan 8.190 nan 0.000 0.425 341 S N 4.004 119.747 115.700 0.070 0.000 2.541 341 S HA 0.661 5.132 4.470 0.003 0.000 0.271 341 S C -0.936 173.693 174.600 0.049 0.000 1.133 341 S CA -0.772 57.463 58.200 0.058 0.000 0.876 341 S CB 2.063 65.305 63.200 0.070 0.000 1.105 341 S HN 0.699 nan 8.310 nan 0.000 0.470 342 R N 2.524 123.045 120.500 0.036 0.000 2.868 342 R HA 0.403 4.745 4.340 0.003 0.000 0.289 342 R C -0.549 175.767 176.300 0.027 0.000 1.443 342 R CA -0.183 55.934 56.100 0.028 0.000 1.651 342 R CB 0.881 31.191 30.300 0.017 0.000 1.242 342 R HN 0.599 nan 8.270 nan 0.000 0.621 343 S N 0.724 116.445 115.700 0.036 0.000 2.719 343 S HA 0.161 4.632 4.470 0.003 0.000 0.285 343 S C 0.944 175.564 174.600 0.033 0.000 1.137 343 S CA -0.721 57.499 58.200 0.034 0.000 1.012 343 S CB 1.003 64.228 63.200 0.041 0.000 1.134 343 S HN 0.378 nan 8.310 nan 0.000 0.544 344 L N 0.823 122.064 121.223 0.030 0.000 2.275 344 L HA 0.176 4.518 4.340 0.003 0.000 0.215 344 L C 0.862 177.755 176.870 0.038 0.000 1.119 344 L CA 1.709 56.566 54.840 0.029 0.000 0.790 344 L CB -1.431 40.642 42.059 0.024 0.000 0.919 344 L HN 0.657 nan 8.230 nan 0.000 0.443 348 G N 0.527 109.328 108.800 0.001 0.000 2.304 348 G HA2 -0.352 3.610 3.960 0.003 0.000 0.252 348 G HA3 -0.352 3.610 3.960 0.003 0.000 0.252 348 G C -0.287 174.565 174.900 -0.081 0.000 1.014 348 G CA 0.814 45.907 45.100 -0.011 0.000 0.619 348 G HN 0.631 nan 8.290 nan 0.000 0.525 349 Q N 0.203 119.932 119.800 -0.118 0.000 2.266 349 Q HA 0.791 5.133 4.340 0.003 0.000 0.261 349 Q C -0.045 175.770 176.000 -0.307 0.000 0.985 349 Q CA 0.061 55.668 55.803 -0.327 0.000 0.873 349 Q CB 2.207 30.776 28.738 -0.280 0.000 1.306 349 Q HN 1.022 nan 8.270 nan 0.000 0.447 350 A N 1.470 123.972 122.820 -0.530 0.000 2.539 350 A HA 0.766 5.088 4.320 0.003 0.000 0.296 350 A C -1.706 175.526 177.584 -0.587 0.000 1.073 350 A CA -0.594 51.229 52.037 -0.356 0.000 0.700 350 A CB 1.017 19.891 19.000 -0.210 0.000 1.296 350 A HN 0.650 nan 8.150 nan 0.000 0.405 351 F N 1.730 121.621 119.950 -0.099 0.000 2.359 351 F HA 0.415 4.943 4.527 0.002 0.000 0.369 351 F C 0.058 175.783 175.800 -0.126 0.000 1.084 351 F CA -0.433 57.531 58.000 -0.059 0.000 1.096 351 F CB 1.883 40.896 39.000 0.022 0.000 1.335 351 F HN 0.292 nan 8.300 nan 0.000 0.457 352 V N 5.341 125.176 119.914 -0.132 0.000 2.461 352 V HA 0.262 4.384 4.120 0.003 0.000 0.275 352 V C 0.309 176.267 176.094 -0.226 0.000 1.047 352 V CA -0.376 61.753 62.300 -0.286 0.000 0.955 352 V CB 1.242 32.687 31.823 -0.631 0.000 0.988 352 V HN 0.452 nan 8.190 nan 0.000 0.471 353 I N 6.032 126.473 120.570 -0.215 0.000 2.359 353 I HA 0.378 4.550 4.170 0.003 0.000 0.284 353 I C -0.299 175.710 176.117 -0.180 0.000 1.018 353 I CA -0.126 61.115 61.300 -0.099 0.000 1.173 353 I CB 0.713 38.707 38.000 -0.009 0.000 1.326 353 I HN 0.401 nan 8.210 nan 0.000 0.462 354 F N 4.685 124.632 119.950 -0.005 0.000 2.368 354 F HA 0.263 4.792 4.527 0.002 0.000 0.308 354 F C 1.622 177.353 175.800 -0.114 0.000 1.198 354 F CA -0.194 57.791 58.000 -0.024 0.000 1.130 354 F CB 0.652 39.648 39.000 -0.007 0.000 1.300 354 F HN 0.362 nan 8.300 nan 0.000 0.537 355 K N -0.488 119.980 120.400 0.113 0.000 2.352 355 K HA 0.092 4.414 4.320 0.003 0.000 0.194 355 K C -0.427 176.028 176.600 -0.241 0.000 1.038 355 K CA 0.617 56.848 56.287 -0.092 0.000 1.023 355 K CB 0.387 32.881 32.500 -0.010 0.000 0.840 355 K HN 0.397 nan 8.250 nan 0.000 0.519 356 E N 0.476 120.614 120.200 -0.103 0.000 2.256 356 E HA 0.077 4.429 4.350 0.003 0.000 0.268 356 E C 0.833 177.467 176.600 0.057 0.000 0.877 356 E CA -0.304 56.069 56.400 -0.045 0.000 0.757 356 E CB 2.209 31.918 29.700 0.015 0.000 1.183 356 E HN -0.212 nan 8.360 nan 0.000 0.418 357 V N 1.973 122.027 119.914 0.233 0.000 2.317 357 V HA -0.325 3.797 4.120 0.003 0.000 0.251 357 V C 2.220 178.376 176.094 0.105 0.000 1.065 357 V CA 2.611 65.067 62.300 0.259 0.000 1.049 357 V CB -0.885 31.067 31.823 0.215 0.000 0.651 357 V HN 0.751 nan 8.190 nan 0.000 0.450 358 S N -0.288 115.445 115.700 0.055 0.000 2.420 358 S HA -0.224 4.247 4.470 0.003 0.000 0.237 358 S C 1.945 176.500 174.600 -0.076 0.000 1.023 358 S CA 1.783 59.987 58.200 0.007 0.000 0.991 358 S CB -0.501 62.706 63.200 0.011 0.000 0.792 358 S HN 0.568 nan 8.310 nan 0.000 0.488 359 S N 2.374 117.980 115.700 -0.156 0.000 2.325 359 S HA 0.231 4.703 4.470 0.003 0.000 0.214 359 S C 2.468 176.607 174.600 -0.769 0.000 1.031 359 S CA 0.773 58.718 58.200 -0.425 0.000 0.972 359 S CB -1.052 61.876 63.200 -0.453 0.000 0.908 359 S HN 0.774 nan 8.310 nan 0.000 0.453 360 A N 1.365 123.777 122.820 -0.680 0.000 1.859 360 A HA -0.243 4.079 4.320 0.003 0.000 0.218 360 A C 2.312 179.712 177.584 -0.308 0.000 1.209 360 A CA 2.707 54.484 52.037 -0.434 0.000 0.639 360 A CB -1.793 17.274 19.000 0.113 0.000 0.835 360 A HN 0.507 nan 8.150 nan 0.000 0.450 361 T N -0.497 114.012 114.554 -0.075 0.000 2.685 361 T HA -0.237 4.115 4.350 0.003 0.000 0.268 361 T C 1.892 176.521 174.700 -0.119 0.000 1.034 361 T CA 2.134 64.233 62.100 -0.002 0.000 1.149 361 T CB -0.671 68.316 68.868 0.197 0.000 0.860 361 T HN 0.563 nan 8.240 nan 0.000 0.449 362 N N 0.628 119.238 118.700 -0.150 0.000 2.106 362 N HA 0.005 4.746 4.740 0.003 0.000 0.188 362 N C 2.263 177.594 175.510 -0.299 0.000 1.029 362 N CA 1.320 54.290 53.050 -0.133 0.000 0.848 362 N CB -0.525 37.933 38.487 -0.048 0.000 1.007 362 N HN 0.557 nan 8.380 nan 0.000 0.423 363 A N 1.422 123.911 122.820 -0.551 0.000 2.024 363 A HA -0.129 4.192 4.320 0.003 0.000 0.220 363 A C 2.152 179.399 177.584 -0.563 0.000 1.164 363 A CA 0.911 52.296 52.037 -1.088 0.000 0.643 363 A CB -0.516 18.042 19.000 -0.736 0.000 0.806 363 A HN 0.249 nan 8.150 nan 0.000 0.451 364 L N -0.037 120.972 121.223 -0.358 0.000 2.027 364 L HA -0.067 4.275 4.340 0.003 0.000 0.206 364 L C 2.675 179.442 176.870 -0.172 0.000 1.074 364 L CA 2.797 57.479 54.840 -0.264 0.000 0.745 364 L CB -1.202 40.627 42.059 -0.383 0.000 0.898 364 L HN 0.403 nan 8.230 nan 0.000 0.433 365 R N -0.226 120.188 120.500 -0.143 0.000 2.189 365 R HA 0.182 4.524 4.340 0.003 0.000 0.218 365 R C 1.480 177.754 176.300 -0.043 0.000 1.074 365 R CA 1.050 57.111 56.100 -0.065 0.000 0.991 365 R CB -1.724 28.558 30.300 -0.030 0.000 0.883 365 R HN 0.638 nan 8.270 nan 0.000 0.457 369 G N 2.590 111.435 108.800 0.075 0.000 2.175 369 G HA2 -0.298 3.664 3.960 0.003 0.000 0.244 369 G HA3 -0.298 3.664 3.960 0.003 0.000 0.244 369 G C -0.222 174.710 174.900 0.053 0.000 0.982 369 G CA -0.150 44.982 45.100 0.053 0.000 0.641 369 G HN 0.604 nan 8.290 nan 0.000 0.527 370 F N 2.984 122.939 119.950 0.009 0.000 2.578 370 F HA 0.482 5.012 4.527 0.004 0.000 0.376 370 F C -1.287 174.544 175.800 0.051 0.000 1.085 370 F CA -1.281 56.727 58.000 0.013 0.000 1.260 370 F CB 0.648 39.636 39.000 -0.020 0.000 1.095 370 F HN -0.011 nan 8.300 nan 0.000 0.573 371 P HA 0.025 nan 4.420 nan 0.000 0.265 371 P C -1.323 176.185 177.300 0.345 0.000 1.193 371 P CA 0.402 63.470 63.100 -0.053 0.000 0.765 371 P CB 0.219 31.765 31.700 -0.256 0.000 0.823 372 F N 4.762 124.766 119.950 0.089 0.000 3.164 372 F HA 0.253 4.781 4.527 0.001 0.000 0.375 372 F C -0.837 175.025 175.800 0.103 0.000 1.257 372 F CA -0.541 57.496 58.000 0.061 0.000 1.171 372 F CB 0.267 39.346 39.000 0.131 0.000 1.588 372 F HN 0.264 nan 8.300 nan 0.000 0.604 373 Y N 4.049 124.229 120.300 -0.200 0.000 3.689 373 Y HA -0.263 4.288 4.550 0.001 0.000 0.221 373 Y C 0.594 176.454 175.900 -0.066 0.000 1.247 373 Y CA 1.031 59.013 58.100 -0.196 0.000 1.671 373 Y CB -1.782 36.495 38.460 -0.306 0.000 1.521 373 Y HN 0.702 nan 8.280 nan 0.000 0.632 374 D N -1.247 119.203 120.400 0.083 0.000 2.809 374 D HA -0.180 4.461 4.640 0.003 0.000 0.234 374 D C -0.227 176.121 176.300 0.079 0.000 1.111 374 D CA 1.126 55.164 54.000 0.063 0.000 0.726 374 D CB -0.950 39.882 40.800 0.053 0.000 1.089 374 D HN 0.620 nan 8.370 nan 0.000 0.436 375 K N 0.286 120.755 120.400 0.115 0.000 2.651 375 K HA 0.232 4.553 4.320 0.003 0.000 0.259 375 K C -2.435 174.248 176.600 0.139 0.000 1.017 375 K CA -1.109 55.249 56.287 0.118 0.000 0.897 375 K CB 3.046 35.629 32.500 0.139 0.000 1.262 375 K HN -0.174 nan 8.250 nan 0.000 0.460 379 I N 3.128 123.687 120.570 -0.017 0.000 3.002 379 I HA 0.579 4.751 4.170 0.003 0.000 0.310 379 I C -0.812 175.286 176.117 -0.032 0.000 1.087 379 I CA -0.818 60.451 61.300 -0.051 0.000 1.017 379 I CB 2.379 40.325 38.000 -0.090 0.000 1.226 379 I HN 0.676 nan 8.210 nan 0.000 0.443 380 Q N 1.530 121.307 119.800 -0.038 0.000 2.736 380 Q HA 0.382 4.724 4.340 0.003 0.000 0.273 380 Q C -1.757 174.226 176.000 -0.029 0.000 0.948 380 Q CA -1.054 54.727 55.803 -0.038 0.000 0.854 380 Q CB 0.757 29.536 28.738 0.069 0.000 1.569 380 Q HN 0.413 nan 8.270 nan 0.000 0.405 381 Y N 0.963 121.294 120.300 0.052 0.000 2.648 381 Y HA 0.203 4.755 4.550 0.003 0.000 0.353 381 Y C 1.222 177.175 175.900 0.089 0.000 1.271 381 Y CA 1.045 59.185 58.100 0.067 0.000 1.483 381 Y CB 0.199 38.685 38.460 0.043 0.000 1.359 381 Y HN 0.799 nan 8.280 nan 0.000 0.669 382 A N 1.103 124.097 122.820 0.290 0.000 2.275 382 A HA 0.324 4.646 4.320 0.003 0.000 0.282 382 A C 1.007 178.678 177.584 0.145 0.000 1.275 382 A CA -0.409 51.777 52.037 0.248 0.000 0.842 382 A CB 0.343 19.538 19.000 0.325 0.000 1.280 382 A HN 0.780 nan 8.150 nan 0.000 0.508 383 K N -1.469 118.979 120.400 0.080 0.000 2.334 383 K HA 0.207 4.529 4.320 0.003 0.000 0.195 383 K C -0.448 176.162 176.600 0.018 0.000 1.045 383 K CA 1.111 57.414 56.287 0.026 0.000 1.004 383 K CB 0.515 33.006 32.500 -0.014 0.000 0.837 383 K HN 0.711 nan 8.250 nan 0.000 0.510 384 T N 0.473 115.043 114.554 0.027 0.000 2.923 384 T HA 0.191 4.543 4.350 0.003 0.000 0.311 384 T C -1.548 173.157 174.700 0.010 0.000 1.183 384 T CA -1.118 60.983 62.100 0.002 0.000 1.020 384 T CB 1.705 70.558 68.868 -0.024 0.000 1.165 384 T HN -0.142 nan 8.240 nan 0.000 0.482 385 D N 2.313 122.712 120.400 -0.001 0.000 2.658 385 D HA 0.102 4.744 4.640 0.003 0.000 0.230 385 D C 0.153 176.458 176.300 0.008 0.000 1.118 385 D CA 0.903 54.910 54.000 0.011 0.000 0.848 385 D CB 0.286 41.078 40.800 -0.014 0.000 1.160 385 D HN 0.324 nan 8.370 nan 0.000 0.497 386 S N 2.435 118.156 115.700 0.035 0.000 2.533 386 S HA -0.036 4.436 4.470 0.003 0.000 0.282 386 S C 1.038 175.636 174.600 -0.004 0.000 1.304 386 S CA -0.734 57.462 58.200 -0.007 0.000 1.063 386 S CB 0.978 64.190 63.200 0.019 0.000 0.881 386 S HN 0.386 nan 8.310 nan 0.000 0.493 387 D N 2.540 122.919 120.400 -0.035 0.000 2.973 387 D HA -0.269 4.373 4.640 0.003 0.000 0.203 387 D C 1.772 178.072 176.300 0.000 0.000 1.096 387 D CA 2.335 56.322 54.000 -0.023 0.000 0.876 387 D CB -0.505 40.274 40.800 -0.035 0.000 0.979 387 D HN 0.771 nan 8.370 nan 0.000 0.495 388 I N -1.844 118.730 120.570 0.007 0.000 2.151 388 I HA -0.260 3.912 4.170 0.003 0.000 0.243 388 I C 2.150 178.294 176.117 0.045 0.000 1.080 388 I CA 1.160 62.472 61.300 0.021 0.000 1.339 388 I CB -0.519 37.492 38.000 0.020 0.000 1.039 388 I HN -0.025 nan 8.210 nan 0.000 0.409 389 I N 2.265 122.880 120.570 0.075 0.000 2.091 389 I HA -0.336 3.836 4.170 0.003 0.000 0.239 389 I C 3.188 179.353 176.117 0.080 0.000 1.061 389 I CA 1.927 63.307 61.300 0.134 0.000 1.317 389 I CB -1.889 36.241 38.000 0.217 0.000 1.031 389 I HN 0.418 nan 8.210 nan 0.000 0.401 390 A N 0.959 123.803 122.820 0.040 0.000 1.870 390 A HA -0.288 4.034 4.320 0.003 0.000 0.219 390 A C 2.005 179.598 177.584 0.016 0.000 1.224 390 A CA 2.877 54.922 52.037 0.013 0.000 0.650 390 A CB -1.399 17.601 19.000 -0.001 0.000 0.836 390 A HN 0.474 nan 8.150 nan 0.000 0.454 391 K N 0.000 120.409 120.400 0.015 0.000 2.780 391 K HA 0.000 4.322 4.320 0.003 0.000 0.191 391 K CA 0.000 56.295 56.287 0.013 0.000 0.838 391 K CB 0.000 32.507 32.500 0.012 0.000 1.064 391 K HN 0.000 nan 8.250 nan 0.000 0.543