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 2hdi_1_B DATA FIRST_RESID 282 DATA SEQUENCE KNTPDGKTIV SPEKFPGRSS TNHSIVVSGD PRFAGTIKIT TSAVIDNRAN DATA SEQUENCE LNYLLSHSGL DYKRNILNDR NPVVTEDVEG DKKIYNAEVA EWDKLRQRLL DATA SEQUENCE DAR 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 282 K HA 0.000 nan 4.320 nan 0.000 0.191 282 K C 0.000 176.557 176.600 -0.071 0.000 0.988 282 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 282 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 283 N N 0.996 119.659 118.700 -0.062 0.000 2.396 283 N HA -0.082 4.658 4.740 0.000 0.000 0.180 283 N C 0.510 175.970 175.510 -0.082 0.000 1.028 283 N CA 1.056 54.063 53.050 -0.071 0.000 0.893 283 N CB 0.180 38.637 38.487 -0.050 0.000 0.967 283 N HN 0.284 nan 8.380 nan 0.000 0.440 284 T N -0.266 114.246 114.554 -0.071 0.000 2.918 284 T HA 0.093 4.443 4.350 0.000 0.000 0.302 284 T C -1.672 172.973 174.700 -0.091 0.000 1.045 284 T CA -1.614 60.447 62.100 -0.065 0.000 1.114 284 T CB 1.226 70.067 68.868 -0.046 0.000 0.965 284 T HN -0.098 nan 8.240 nan 0.000 0.540 285 P HA -0.159 nan 4.420 nan 0.000 0.218 285 P C 0.866 178.131 177.300 -0.057 0.000 1.150 285 P CA 1.237 64.294 63.100 -0.071 0.000 0.841 285 P CB 0.044 31.735 31.700 -0.016 0.000 0.784 286 D N -0.677 119.698 120.400 -0.041 0.000 2.144 286 D HA -0.074 4.566 4.640 0.000 0.000 0.200 286 D C 2.337 178.615 176.300 -0.036 0.000 0.978 286 D CA 1.607 55.592 54.000 -0.025 0.000 0.833 286 D CB -1.121 39.667 40.800 -0.020 0.000 0.961 286 D HN 0.170 nan 8.370 nan 0.000 0.470 287 G N 0.818 109.581 108.800 -0.062 0.000 2.422 287 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 287 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 287 G C 1.575 176.414 174.900 -0.102 0.000 1.146 287 G CA 0.705 45.763 45.100 -0.070 0.000 0.769 287 G HN 0.272 nan 8.290 nan 0.000 0.547 288 K N -0.002 120.282 120.400 -0.192 0.000 2.057 288 K HA -0.057 4.263 4.320 0.000 0.000 0.207 288 K C 2.711 179.270 176.600 -0.068 0.000 1.049 288 K CA 1.591 57.681 56.287 -0.329 0.000 0.931 288 K CB -0.423 31.552 32.500 -0.876 0.000 0.714 288 K HN 0.176 nan 8.250 nan 0.000 0.440 289 T N 1.729 116.289 114.554 0.010 0.000 2.759 289 T HA -0.115 4.235 4.350 0.000 0.000 0.269 289 T C 1.748 176.488 174.700 0.066 0.000 1.042 289 T CA 1.021 63.173 62.100 0.087 0.000 1.140 289 T CB -0.099 68.811 68.868 0.070 0.000 0.864 289 T HN 0.061 nan 8.240 nan 0.000 0.455 290 I N 0.906 121.493 120.570 0.028 0.000 2.315 290 I HA -0.060 4.110 4.170 0.000 0.000 0.248 290 I C 2.479 178.616 176.117 0.033 0.000 1.117 290 I CA 0.851 62.168 61.300 0.028 0.000 1.404 290 I CB -1.279 36.726 38.000 0.009 0.000 1.071 290 I HN 0.142 nan 8.210 nan 0.000 0.419 291 V N -0.353 119.574 119.914 0.022 0.000 2.323 291 V HA -0.079 4.041 4.120 0.000 0.000 0.244 291 V C 1.099 177.237 176.094 0.072 0.000 1.041 291 V CA 1.314 63.634 62.300 0.033 0.000 1.025 291 V CB -0.329 31.499 31.823 0.008 0.000 0.656 291 V HN 0.439 nan 8.190 nan 0.000 0.451 292 S N -0.506 115.264 115.700 0.117 0.000 2.609 292 S HA 0.378 4.848 4.470 0.000 0.000 0.250 292 S C -2.241 172.464 174.600 0.175 0.000 1.112 292 S CA -0.884 57.403 58.200 0.146 0.000 1.102 292 S CB 1.904 65.205 63.200 0.169 0.000 1.124 292 S HN 0.123 nan 8.310 nan 0.000 0.460 293 P HA -0.005 nan 4.420 nan 0.000 0.222 293 P C 1.085 178.444 177.300 0.097 0.000 1.153 293 P CA 0.679 63.853 63.100 0.122 0.000 0.798 293 P CB 0.174 31.939 31.700 0.108 0.000 0.796 294 E N 1.144 121.390 120.200 0.078 0.000 2.085 294 E HA -0.184 4.166 4.350 0.000 0.000 0.194 294 E C 1.796 178.395 176.600 -0.000 0.000 0.994 294 E CA 1.290 57.715 56.400 0.041 0.000 0.801 294 E CB -0.455 29.268 29.700 0.038 0.000 0.743 294 E HN 0.429 nan 8.360 nan 0.000 0.453 295 K N -0.317 120.084 120.400 0.003 0.000 2.128 295 K HA 0.083 4.403 4.320 0.000 0.000 0.202 295 K C 0.420 176.792 176.600 -0.380 0.000 1.050 295 K CA 0.453 56.634 56.287 -0.177 0.000 0.966 295 K CB 0.248 32.664 32.500 -0.140 0.000 0.759 295 K HN -0.009 nan 8.250 nan 0.000 0.454 296 F N 1.949 121.909 119.950 0.016 0.000 2.451 296 F HA 0.306 4.833 4.527 -0.000 0.000 0.367 296 F C -2.439 173.370 175.800 0.015 0.000 1.100 296 F CA -2.781 55.226 58.000 0.012 0.000 1.171 296 F CB 0.975 39.981 39.000 0.009 0.000 1.405 296 F HN -0.214 nan 8.300 nan 0.000 0.482 297 P HA 0.035 nan 4.420 nan 0.000 0.266 297 P C 0.338 177.691 177.300 0.087 0.000 1.193 297 P CA 0.025 63.178 63.100 0.089 0.000 0.770 297 P CB 0.757 32.486 31.700 0.049 0.000 0.836 298 G N 2.685 111.525 108.800 0.066 0.000 2.320 298 G HA2 0.436 4.396 3.960 0.000 0.000 0.300 298 G HA3 0.436 4.396 3.960 0.000 0.000 0.300 298 G C -0.499 174.394 174.900 -0.011 0.000 1.126 298 G CA -0.433 44.687 45.100 0.033 0.000 0.896 298 G HN 0.335 nan 8.290 nan 0.000 0.436 299 R N 1.081 121.563 120.500 -0.031 0.000 2.670 299 R HA 0.677 5.017 4.340 0.000 0.000 0.289 299 R C -0.895 175.345 176.300 -0.100 0.000 0.965 299 R CA -0.582 55.475 56.100 -0.071 0.000 0.899 299 R CB 2.302 32.576 30.300 -0.044 0.000 1.173 299 R HN 0.534 nan 8.270 nan 0.000 0.456 300 S N 0.924 116.530 115.700 -0.157 0.000 2.572 300 S HA 0.543 5.013 4.470 0.000 0.000 0.274 300 S C -1.544 172.956 174.600 -0.168 0.000 1.150 300 S CA -0.546 57.559 58.200 -0.159 0.000 0.944 300 S CB 1.353 64.436 63.200 -0.196 0.000 1.071 300 S HN 0.645 nan 8.310 nan 0.000 0.479 301 S N 2.495 118.124 115.700 -0.119 0.000 2.536 301 S HA 0.828 5.298 4.470 0.000 0.000 0.271 301 S C -1.138 173.411 174.600 -0.085 0.000 1.134 301 S CA -0.633 57.507 58.200 -0.099 0.000 0.897 301 S CB 1.776 64.930 63.200 -0.077 0.000 1.094 301 S HN 0.625 nan 8.310 nan 0.000 0.473 302 T N 2.689 117.200 114.554 -0.072 0.000 2.916 302 T HA 0.525 4.875 4.350 0.000 0.000 0.298 302 T C -1.078 173.526 174.700 -0.159 0.000 1.031 302 T CA -0.825 61.191 62.100 -0.140 0.000 0.993 302 T CB 1.272 70.032 68.868 -0.179 0.000 1.045 302 T HN 0.653 nan 8.240 nan 0.000 0.454 303 N N 2.040 120.614 118.700 -0.210 0.000 2.529 303 N HA 0.468 5.208 4.740 0.000 0.000 0.278 303 N C -0.741 174.560 175.510 -0.349 0.000 1.146 303 N CA -0.172 52.785 53.050 -0.154 0.000 0.980 303 N CB 0.457 38.888 38.487 -0.093 0.000 1.124 303 N HN 0.607 nan 8.380 nan 0.000 0.458 304 H N -1.180 117.884 119.070 -0.009 0.000 2.768 304 H HA 0.496 5.052 4.556 -0.000 0.000 0.371 304 H C -0.735 174.594 175.328 0.003 0.000 1.151 304 H CA -0.658 55.389 56.048 -0.003 0.000 1.165 304 H CB 1.481 31.243 29.762 -0.001 0.000 1.722 304 H HN 0.293 nan 8.280 nan 0.000 0.543 305 S N 2.166 117.940 115.700 0.123 0.000 2.594 305 S HA 0.402 4.872 4.470 0.000 0.000 0.322 305 S C -0.268 174.382 174.600 0.084 0.000 1.085 305 S CA -0.610 57.639 58.200 0.082 0.000 1.116 305 S CB -0.022 63.206 63.200 0.047 0.000 0.979 305 S HN 0.376 nan 8.310 nan 0.000 0.465 306 I N 3.415 124.028 120.570 0.072 0.000 2.307 306 I HA 0.259 4.429 4.170 0.000 0.000 0.289 306 I C -0.363 175.780 176.117 0.042 0.000 1.021 306 I CA -0.671 60.659 61.300 0.051 0.000 1.224 306 I CB 1.249 39.266 38.000 0.028 0.000 1.376 306 I HN 0.242 nan 8.210 nan 0.000 0.470 307 V N 7.910 127.848 119.914 0.039 0.000 2.427 307 V HA 0.141 4.261 4.120 0.000 0.000 0.268 307 V C 0.280 176.396 176.094 0.037 0.000 1.046 307 V CA -0.383 61.940 62.300 0.037 0.000 0.970 307 V CB 1.222 33.065 31.823 0.033 0.000 1.001 307 V HN 0.358 nan 8.190 nan 0.000 0.476 308 V N 5.281 125.222 119.914 0.045 0.000 2.394 308 V HA 0.408 4.528 4.120 0.000 0.000 0.282 308 V C 0.783 176.911 176.094 0.057 0.000 1.031 308 V CA 0.443 62.773 62.300 0.051 0.000 0.881 308 V CB 1.467 33.333 31.823 0.070 0.000 0.982 308 V HN 1.044 nan 8.190 nan 0.000 0.451 309 S N 2.098 117.828 115.700 0.050 0.000 2.653 309 S HA 0.140 4.610 4.470 0.000 0.000 0.259 309 S C 1.668 176.296 174.600 0.047 0.000 1.076 309 S CA 0.408 58.636 58.200 0.046 0.000 1.051 309 S CB 0.398 63.618 63.200 0.033 0.000 0.994 309 S HN 0.757 nan 8.310 nan 0.000 0.552 310 G N 2.060 110.889 108.800 0.049 0.000 2.453 310 G HA2 -0.073 3.887 3.960 0.000 0.000 0.215 310 G HA3 -0.073 3.887 3.960 0.000 0.000 0.215 310 G C 0.328 175.266 174.900 0.065 0.000 1.201 310 G CA 1.068 46.197 45.100 0.048 0.000 0.784 310 G HN 0.518 nan 8.290 nan 0.000 0.545 311 D N 0.578 121.041 120.400 0.104 0.000 2.313 311 D HA 0.249 4.889 4.640 0.000 0.000 0.239 311 D C -1.267 175.098 176.300 0.110 0.000 1.142 311 D CA -2.150 51.932 54.000 0.137 0.000 0.847 311 D CB 1.993 42.952 40.800 0.265 0.000 1.082 311 D HN -0.023 nan 8.370 nan 0.000 0.480 312 P HA -0.123 nan 4.420 nan 0.000 0.220 312 P C 1.044 178.303 177.300 -0.069 0.000 1.144 312 P CA 0.837 63.936 63.100 -0.002 0.000 0.800 312 P CB 0.338 32.031 31.700 -0.013 0.000 0.772 313 R N -1.838 118.576 120.500 -0.143 0.000 2.189 313 R HA 0.010 4.350 4.340 0.000 0.000 0.223 313 R C 1.158 177.051 176.300 -0.679 0.000 1.092 313 R CA 1.036 56.857 56.100 -0.466 0.000 0.989 313 R CB -0.336 29.541 30.300 -0.704 0.000 0.876 313 R HN 0.276 nan 8.270 nan 0.000 0.457 314 F N -0.925 119.028 119.950 0.005 0.000 2.798 314 F HA 0.367 4.894 4.527 0.000 0.000 0.328 314 F C 0.521 176.326 175.800 0.008 0.000 1.098 314 F CA -0.782 57.222 58.000 0.006 0.000 1.172 314 F CB 0.352 39.356 39.000 0.006 0.000 1.072 314 F HN -0.176 nan 8.300 nan 0.000 0.555 315 A N 1.154 124.050 122.820 0.126 0.000 2.524 315 A HA 0.543 4.863 4.320 0.000 0.000 0.250 315 A C 0.784 178.405 177.584 0.061 0.000 1.078 315 A CA 1.094 53.181 52.037 0.084 0.000 0.761 315 A CB -0.691 18.339 19.000 0.051 0.000 1.012 315 A HN 0.627 nan 8.150 nan 0.000 0.500 316 G N 0.644 109.481 108.800 0.061 0.000 2.359 316 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 316 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 316 G C -0.689 174.241 174.900 0.050 0.000 1.300 316 G CA -0.283 44.846 45.100 0.047 0.000 0.888 316 G HN 0.855 nan 8.290 nan 0.000 0.541 317 T N 0.974 115.554 114.554 0.042 0.000 2.806 317 T HA 0.568 4.918 4.350 0.000 0.000 0.290 317 T C 0.504 175.231 174.700 0.046 0.000 0.966 317 T CA 0.032 62.157 62.100 0.042 0.000 1.060 317 T CB 0.755 69.643 68.868 0.035 0.000 0.927 317 T HN 0.453 nan 8.240 nan 0.000 0.485 318 I N 3.607 124.206 120.570 0.048 0.000 2.342 318 I HA 0.304 4.474 4.170 0.000 0.000 0.291 318 I C 0.532 176.680 176.117 0.050 0.000 1.010 318 I CA -0.490 60.839 61.300 0.048 0.000 1.308 318 I CB 0.932 38.958 38.000 0.043 0.000 1.400 318 I HN 0.317 nan 8.210 nan 0.000 0.488 319 K N 7.347 127.776 120.400 0.047 0.000 2.265 319 K HA 0.671 4.991 4.320 0.000 0.000 0.267 319 K C -1.026 175.606 176.600 0.053 0.000 0.994 319 K CA -0.542 55.776 56.287 0.051 0.000 0.860 319 K CB 2.240 34.762 32.500 0.038 0.000 1.099 319 K HN 0.505 nan 8.250 nan 0.000 0.448 320 I N 1.336 121.951 120.570 0.075 0.000 2.692 320 I HA 0.218 4.388 4.170 0.000 0.000 0.293 320 I C -1.180 175.003 176.117 0.111 0.000 1.200 320 I CA -0.311 61.033 61.300 0.073 0.000 1.036 320 I CB 2.426 40.457 38.000 0.052 0.000 1.258 320 I HN 0.439 nan 8.210 nan 0.000 0.421 321 T N 4.689 119.286 114.554 0.072 0.000 2.767 321 T HA 0.416 4.766 4.350 0.000 0.000 0.284 321 T C -0.177 174.558 174.700 0.058 0.000 0.973 321 T CA -0.411 61.729 62.100 0.066 0.000 0.996 321 T CB 0.911 69.790 68.868 0.019 0.000 0.927 321 T HN 0.663 nan 8.240 nan 0.000 0.456 322 T N 0.618 115.221 114.554 0.082 0.000 2.829 322 T HA 0.710 5.060 4.350 0.000 0.000 0.282 322 T C -0.126 174.537 174.700 -0.062 0.000 0.990 322 T CA -0.769 61.339 62.100 0.014 0.000 1.028 322 T CB 1.203 70.082 68.868 0.018 0.000 0.951 322 T HN 0.339 nan 8.240 nan 0.000 0.460 323 S N 0.894 116.521 115.700 -0.120 0.000 2.568 323 S HA 0.856 5.327 4.470 0.000 0.000 0.293 323 S C -0.804 173.546 174.600 -0.416 0.000 1.089 323 S CA -0.880 57.199 58.200 -0.202 0.000 0.945 323 S CB 1.608 64.736 63.200 -0.120 0.000 1.077 323 S HN 1.233 nan 8.310 nan 0.000 0.485 324 A N 1.754 124.217 122.820 -0.595 0.000 2.398 324 A HA 0.807 5.127 4.320 0.000 0.000 0.301 324 A C -1.475 175.733 177.584 -0.626 0.000 1.041 324 A CA -0.574 50.763 52.037 -1.167 0.000 0.711 324 A CB 1.227 19.133 19.000 -1.823 0.000 1.240 324 A HN 0.607 nan 8.150 nan 0.000 0.420 325 V N 3.696 123.380 119.914 -0.382 0.000 2.623 325 V HA 0.435 4.555 4.120 0.000 0.000 0.304 325 V C -0.985 175.207 176.094 0.164 0.000 1.054 325 V CA -0.462 61.809 62.300 -0.049 0.000 0.882 325 V CB 1.765 33.599 31.823 0.020 0.000 1.002 325 V HN 0.758 nan 8.190 nan 0.000 0.424 326 I N 5.115 125.763 120.570 0.129 0.000 2.354 326 I HA 0.445 4.615 4.170 0.000 0.000 0.286 326 I C 0.026 176.222 176.117 0.132 0.000 1.007 326 I CA -0.167 61.244 61.300 0.185 0.000 1.167 326 I CB 1.672 39.772 38.000 0.168 0.000 1.320 326 I HN 0.896 nan 8.210 nan 0.000 0.458 327 D N 3.768 124.249 120.400 0.134 0.000 2.556 327 D HA 0.081 4.721 4.640 0.000 0.000 0.237 327 D C -0.204 176.148 176.300 0.087 0.000 1.296 327 D CA -0.174 53.884 54.000 0.096 0.000 0.807 327 D CB 0.200 41.045 40.800 0.075 0.000 1.084 327 D HN 0.508 nan 8.370 nan 0.000 0.510 328 N N -1.439 117.322 118.700 0.102 0.000 2.525 328 N HA 0.297 5.037 4.740 0.000 0.000 0.270 328 N C 0.469 176.038 175.510 0.097 0.000 1.321 328 N CA -0.832 52.269 53.050 0.086 0.000 0.797 328 N CB 1.825 40.353 38.487 0.068 0.000 1.529 328 N HN -0.238 nan 8.380 nan 0.000 0.491 329 R N 0.632 121.180 120.500 0.081 0.000 2.083 329 R HA 0.056 4.396 4.340 0.000 0.000 0.237 329 R C 1.635 177.995 176.300 0.099 0.000 1.137 329 R CA 2.367 58.516 56.100 0.083 0.000 0.951 329 R CB -1.133 29.206 30.300 0.065 0.000 0.851 329 R HN 0.776 nan 8.270 nan 0.000 0.434 330 A N 0.255 123.130 122.820 0.090 0.000 1.929 330 A HA -0.093 4.227 4.320 0.000 0.000 0.216 330 A C 1.846 179.521 177.584 0.151 0.000 1.176 330 A CA 1.511 53.609 52.037 0.102 0.000 0.628 330 A CB -0.540 18.496 19.000 0.061 0.000 0.816 330 A HN 0.415 nan 8.150 nan 0.000 0.444 331 N N 0.397 119.187 118.700 0.150 0.000 2.058 331 N HA -0.128 4.612 4.740 0.000 0.000 0.191 331 N C 1.767 177.477 175.510 0.333 0.000 1.037 331 N CA 1.169 54.368 53.050 0.249 0.000 0.848 331 N CB -0.639 38.002 38.487 0.258 0.000 1.021 331 N HN 0.394 nan 8.380 nan 0.000 0.422 332 L N 1.578 122.939 121.223 0.231 0.000 2.010 332 L HA -0.261 4.079 4.340 0.000 0.000 0.219 332 L C 1.324 178.308 176.870 0.190 0.000 1.077 332 L CA 2.027 56.979 54.840 0.188 0.000 0.773 332 L CB -0.803 41.337 42.059 0.134 0.000 0.892 332 L HN 0.171 nan 8.230 nan 0.000 0.436 333 N N -1.090 117.719 118.700 0.183 0.000 2.244 333 N HA -0.210 4.530 4.740 0.000 0.000 0.183 333 N C 1.701 177.337 175.510 0.211 0.000 1.016 333 N CA 1.232 54.376 53.050 0.157 0.000 0.866 333 N CB -0.508 38.058 38.487 0.131 0.000 0.980 333 N HN 0.481 nan 8.380 nan 0.000 0.430 334 Y N 0.922 121.339 120.300 0.195 0.000 2.163 334 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 334 Y C 2.177 178.305 175.900 0.379 0.000 1.136 334 Y CA 0.950 59.217 58.100 0.279 0.000 1.147 334 Y CB -0.350 38.154 38.460 0.073 0.000 0.987 334 Y HN -0.040 nan 8.280 nan 0.000 0.509 335 L N -0.082 121.430 121.223 0.482 0.000 2.083 335 L HA -0.191 4.149 4.340 0.000 0.000 0.209 335 L C 2.045 179.005 176.870 0.151 0.000 1.083 335 L CA 1.579 56.604 54.840 0.307 0.000 0.752 335 L CB -0.682 41.468 42.059 0.152 0.000 0.899 335 L HN 0.311 nan 8.230 nan 0.000 0.433 336 L N -1.094 120.197 121.223 0.113 0.000 2.141 336 L HA -0.140 4.200 4.340 0.000 0.000 0.209 336 L C 2.159 179.006 176.870 -0.038 0.000 1.094 336 L CA 1.472 56.335 54.840 0.038 0.000 0.763 336 L CB -0.488 41.593 42.059 0.036 0.000 0.908 336 L HN 0.519 nan 8.230 nan 0.000 0.437 337 S N -3.066 112.567 115.700 -0.112 0.000 2.539 337 S HA 0.140 4.610 4.470 0.000 0.000 0.221 337 S C 0.254 174.452 174.600 -0.671 0.000 0.987 337 S CA -0.550 57.440 58.200 -0.349 0.000 0.929 337 S CB -0.007 62.956 63.200 -0.396 0.000 0.832 337 S HN 0.377 nan 8.310 nan 0.000 0.492 338 H N 1.142 120.085 119.070 -0.211 0.000 2.907 338 H HA 0.680 5.236 4.556 0.000 0.000 0.361 338 H C -0.085 175.220 175.328 -0.040 0.000 1.194 338 H CA -0.401 55.528 56.048 -0.200 0.000 1.152 338 H CB 1.404 30.880 29.762 -0.476 0.000 1.867 338 H HN 0.229 nan 8.280 nan 0.000 0.561 339 S N -0.390 115.395 115.700 0.143 0.000 2.624 339 S HA 0.211 4.681 4.470 0.000 0.000 0.263 339 S C 1.614 176.318 174.600 0.174 0.000 1.287 339 S CA -0.189 58.085 58.200 0.124 0.000 0.990 339 S CB 0.969 64.228 63.200 0.098 0.000 0.950 339 S HN 0.869 nan 8.310 nan 0.000 0.561 340 G N 0.076 108.968 108.800 0.153 0.000 2.432 340 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 340 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 340 G C 1.179 176.167 174.900 0.145 0.000 1.135 340 G CA 0.850 46.061 45.100 0.185 0.000 0.767 340 G HN 0.661 nan 8.290 nan 0.000 0.550 341 L N 0.805 122.098 121.223 0.117 0.000 2.109 341 L HA 0.068 4.408 4.340 0.000 0.000 0.207 341 L C 2.015 178.947 176.870 0.103 0.000 1.086 341 L CA 1.801 56.696 54.840 0.092 0.000 0.760 341 L CB -0.473 41.647 42.059 0.102 0.000 0.910 341 L HN 0.050 nan 8.230 nan 0.000 0.437 342 D N -1.227 119.258 120.400 0.142 0.000 2.123 342 D HA -0.277 4.363 4.640 0.000 0.000 0.196 342 D C 2.007 178.409 176.300 0.170 0.000 0.992 342 D CA 1.760 55.862 54.000 0.171 0.000 0.833 342 D CB -0.345 40.590 40.800 0.225 0.000 0.954 342 D HN 0.470 nan 8.370 nan 0.000 0.455 343 Y N 1.477 121.813 120.300 0.060 0.000 2.097 343 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 343 Y C 2.428 178.099 175.900 -0.380 0.000 1.152 343 Y CA 1.975 59.970 58.100 -0.175 0.000 1.136 343 Y CB 0.000 38.278 38.460 -0.303 0.000 0.975 343 Y HN -0.210 nan 8.280 nan 0.000 0.498 344 K N 0.365 120.691 120.400 -0.123 0.000 2.063 344 K HA -0.186 4.134 4.320 0.000 0.000 0.208 344 K C 2.109 178.643 176.600 -0.109 0.000 1.048 344 K CA 1.835 58.026 56.287 -0.159 0.000 0.928 344 K CB -0.164 32.257 32.500 -0.133 0.000 0.713 344 K HN 0.286 nan 8.250 nan 0.000 0.442 345 R N -0.490 119.976 120.500 -0.057 0.000 2.075 345 R HA 0.073 4.413 4.340 0.000 0.000 0.226 345 R C 1.855 178.072 176.300 -0.138 0.000 1.114 345 R CA 1.467 57.546 56.100 -0.035 0.000 0.972 345 R CB -0.138 30.174 30.300 0.020 0.000 0.869 345 R HN 0.282 nan 8.270 nan 0.000 0.437 346 N N -0.286 118.269 118.700 -0.242 0.000 2.454 346 N HA 0.061 4.801 4.740 0.000 0.000 0.177 346 N C 1.593 176.764 175.510 -0.567 0.000 1.049 346 N CA 0.469 53.313 53.050 -0.343 0.000 0.887 346 N CB 0.579 38.892 38.487 -0.291 0.000 1.095 346 N HN 0.054 nan 8.380 nan 0.000 0.446 347 I N 1.289 121.362 120.570 -0.828 0.000 2.480 347 I HA 0.001 4.171 4.170 0.000 0.000 0.251 347 I C 1.851 177.611 176.117 -0.595 0.000 1.124 347 I CA 0.950 61.693 61.300 -0.930 0.000 1.444 347 I CB -0.431 36.582 38.000 -1.645 0.000 1.098 347 I HN 0.040 nan 8.210 nan 0.000 0.428 348 L N 0.447 121.380 121.223 -0.482 0.000 2.640 348 L HA 0.198 4.539 4.340 0.000 0.000 0.230 348 L C 0.115 176.896 176.870 -0.149 0.000 1.123 348 L CA 0.050 54.734 54.840 -0.260 0.000 0.900 348 L CB -0.162 41.789 42.059 -0.181 0.000 1.146 348 L HN 0.272 nan 8.230 nan 0.000 0.484 349 N N 0.836 119.438 118.700 -0.163 0.000 2.725 349 N HA -0.218 4.522 4.740 0.000 0.000 0.249 349 N C -0.102 175.389 175.510 -0.033 0.000 1.103 349 N CA 0.942 53.934 53.050 -0.097 0.000 0.707 349 N CB -1.274 37.159 38.487 -0.090 0.000 1.043 349 N HN 0.351 nan 8.380 nan 0.000 0.553 350 D N -0.026 120.376 120.400 0.003 0.000 2.479 350 D HA 0.282 4.922 4.640 0.000 0.000 0.247 350 D C 0.919 177.333 176.300 0.191 0.000 1.119 350 D CA -0.390 53.672 54.000 0.104 0.000 0.922 350 D CB 0.371 41.258 40.800 0.146 0.000 1.014 350 D HN 0.215 nan 8.370 nan 0.000 0.510 351 R N 1.408 121.958 120.500 0.084 0.000 2.307 351 R HA 0.231 4.572 4.340 0.000 0.000 0.200 351 R C 0.095 176.345 176.300 -0.083 0.000 0.893 351 R CA -0.136 55.993 56.100 0.048 0.000 1.042 351 R CB 0.617 30.920 30.300 0.004 0.000 1.059 351 R HN 0.139 nan 8.270 nan 0.000 0.530 352 N N 1.511 120.130 118.700 -0.135 0.000 2.476 352 N HA 0.155 4.895 4.740 0.000 0.000 0.257 352 N C -2.237 173.030 175.510 -0.405 0.000 0.970 352 N CA -1.420 51.487 53.050 -0.238 0.000 0.938 352 N CB 1.897 40.306 38.487 -0.129 0.000 1.144 352 N HN -0.180 nan 8.380 nan 0.000 0.500 353 P HA -0.113 nan 4.420 nan 0.000 0.216 353 P C 0.302 177.436 177.300 -0.277 0.000 1.150 353 P CA 1.031 63.647 63.100 -0.807 0.000 0.843 353 P CB 0.407 31.709 31.700 -0.664 0.000 0.787 354 V N 0.875 120.661 119.914 -0.212 0.000 2.368 354 V HA 0.078 4.198 4.120 0.000 0.000 0.266 354 V C 1.376 177.412 176.094 -0.097 0.000 1.045 354 V CA -0.010 62.210 62.300 -0.133 0.000 0.899 354 V CB 1.095 32.844 31.823 -0.124 0.000 1.006 354 V HN -0.066 nan 8.190 nan 0.000 0.470 355 V N 1.638 121.510 119.914 -0.069 0.000 3.528 355 V HA 0.307 4.427 4.120 0.000 0.000 0.294 355 V C 0.697 176.769 176.094 -0.038 0.000 1.404 355 V CA 0.821 63.096 62.300 -0.042 0.000 1.065 355 V CB 0.046 31.860 31.823 -0.015 0.000 0.904 355 V HN 0.817 nan 8.190 nan 0.000 0.435 356 T N -3.006 111.510 114.554 -0.062 0.000 2.676 356 T HA 0.464 4.814 4.350 0.000 0.000 0.269 356 T C 0.449 175.092 174.700 -0.095 0.000 0.952 356 T CA -0.045 62.020 62.100 -0.058 0.000 1.040 356 T CB 1.933 70.766 68.868 -0.060 0.000 1.352 356 T HN 0.125 nan 8.240 nan 0.000 0.554 357 E N 0.021 120.170 120.200 -0.085 0.000 2.478 357 E HA 0.034 4.384 4.350 0.000 0.000 0.194 357 E C -0.224 176.133 176.600 -0.404 0.000 1.045 357 E CA 0.061 56.413 56.400 -0.080 0.000 0.868 357 E CB 0.135 29.920 29.700 0.141 0.000 0.885 357 E HN 0.511 nan 8.360 nan 0.000 0.505 358 D N 1.141 121.084 120.400 -0.762 0.000 2.608 358 D HA 0.009 4.649 4.640 0.000 0.000 0.224 358 D C 1.093 177.093 176.300 -0.499 0.000 1.123 358 D CA -0.103 53.192 54.000 -1.176 0.000 1.030 358 D CB 0.288 40.401 40.800 -1.145 0.000 1.093 358 D HN -0.178 nan 8.370 nan 0.000 0.497 359 V N 2.229 121.943 119.914 -0.333 0.000 2.231 359 V HA -0.277 3.844 4.120 0.000 0.000 0.248 359 V C 2.375 178.386 176.094 -0.138 0.000 1.054 359 V CA 2.120 64.314 62.300 -0.178 0.000 1.015 359 V CB -0.554 31.204 31.823 -0.109 0.000 0.638 359 V HN 0.547 nan 8.190 nan 0.000 0.444 360 E N 0.198 120.327 120.200 -0.118 0.000 2.038 360 E HA -0.200 4.150 4.350 0.000 0.000 0.195 360 E C 2.289 178.850 176.600 -0.066 0.000 1.000 360 E CA 1.565 57.926 56.400 -0.065 0.000 0.803 360 E CB -0.589 29.095 29.700 -0.027 0.000 0.750 360 E HN 0.564 nan 8.360 nan 0.000 0.448 361 G N 0.882 109.623 108.800 -0.098 0.000 2.514 361 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 361 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 361 G C 1.168 176.032 174.900 -0.059 0.000 1.198 361 G CA 1.240 46.298 45.100 -0.070 0.000 0.780 361 G HN 0.278 nan 8.290 nan 0.000 0.565 362 D N 0.466 120.811 120.400 -0.092 0.000 2.123 362 D HA -0.057 4.583 4.640 0.000 0.000 0.196 362 D C 2.462 178.758 176.300 -0.007 0.000 0.992 362 D CA 0.949 54.919 54.000 -0.051 0.000 0.833 362 D CB -0.167 40.581 40.800 -0.087 0.000 0.954 362 D HN 0.318 nan 8.370 nan 0.000 0.455 363 K N 0.465 120.844 120.400 -0.034 0.000 2.026 363 K HA -0.096 4.224 4.320 0.000 0.000 0.208 363 K C 2.093 178.726 176.600 0.055 0.000 1.048 363 K CA 1.066 57.352 56.287 -0.002 0.000 0.929 363 K CB 0.043 32.526 32.500 -0.029 0.000 0.713 363 K HN 0.049 nan 8.250 nan 0.000 0.439 364 K N 0.582 120.992 120.400 0.016 0.000 2.057 364 K HA -0.103 4.217 4.320 0.000 0.000 0.207 364 K C 2.102 178.693 176.600 -0.016 0.000 1.049 364 K CA 1.275 57.565 56.287 0.005 0.000 0.931 364 K CB -0.128 32.367 32.500 -0.007 0.000 0.714 364 K HN 0.132 nan 8.250 nan 0.000 0.440 365 I N -0.027 120.539 120.570 -0.006 0.000 2.226 365 I HA -0.302 3.869 4.170 0.000 0.000 0.245 365 I C 2.328 178.460 176.117 0.026 0.000 1.100 365 I CA 1.248 62.533 61.300 -0.024 0.000 1.374 365 I CB -0.283 37.717 38.000 0.000 0.000 1.057 365 I HN 0.162 nan 8.210 nan 0.000 0.413 366 Y N 2.272 122.549 120.300 -0.038 0.000 2.165 366 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 366 Y C 2.389 178.290 175.900 0.002 0.000 1.155 366 Y CA 1.802 59.899 58.100 -0.005 0.000 1.164 366 Y CB -0.239 38.220 38.460 -0.002 0.000 0.978 366 Y HN 0.198 nan 8.280 nan 0.000 0.513 367 N N 0.301 119.079 118.700 0.130 0.000 2.120 367 N HA -0.159 4.581 4.740 0.000 0.000 0.188 367 N C 1.945 177.427 175.510 -0.046 0.000 1.024 367 N CA 1.463 54.542 53.050 0.048 0.000 0.852 367 N CB -0.758 37.770 38.487 0.068 0.000 1.003 367 N HN 0.512 nan 8.380 nan 0.000 0.424 368 A N 1.106 123.851 122.820 -0.124 0.000 1.930 368 A HA -0.113 4.207 4.320 0.000 0.000 0.217 368 A C 2.077 179.574 177.584 -0.144 0.000 1.175 368 A CA 1.269 53.159 52.037 -0.246 0.000 0.627 368 A CB -0.426 18.133 19.000 -0.735 0.000 0.815 368 A HN 0.331 nan 8.150 nan 0.000 0.443 369 E N -0.385 119.740 120.200 -0.124 0.000 2.077 369 E HA -0.126 4.225 4.350 0.000 0.000 0.193 369 E C 1.972 178.578 176.600 0.011 0.000 0.989 369 E CA 1.298 57.658 56.400 -0.067 0.000 0.800 369 E CB -0.269 29.401 29.700 -0.051 0.000 0.746 369 E HN 0.378 nan 8.360 nan 0.000 0.452 370 V N 1.401 121.274 119.914 -0.068 0.000 2.343 370 V HA -0.285 3.835 4.120 0.000 0.000 0.247 370 V C 2.330 178.471 176.094 0.078 0.000 1.051 370 V CA 1.846 64.162 62.300 0.027 0.000 1.036 370 V CB -0.717 31.059 31.823 -0.079 0.000 0.654 370 V HN 0.336 nan 8.190 nan 0.000 0.451 371 A N -0.435 122.400 122.820 0.026 0.000 1.978 371 A HA -0.274 4.046 4.320 0.000 0.000 0.220 371 A C 2.149 179.741 177.584 0.012 0.000 1.170 371 A CA 2.105 54.163 52.037 0.035 0.000 0.636 371 A CB -0.484 18.544 19.000 0.046 0.000 0.810 371 A HN 0.550 nan 8.150 nan 0.000 0.448 372 E N -0.740 119.436 120.200 -0.039 0.000 2.051 372 E HA -0.186 4.164 4.350 0.000 0.000 0.192 372 E C 1.631 178.081 176.600 -0.250 0.000 0.991 372 E CA 1.547 57.846 56.400 -0.168 0.000 0.799 372 E CB -0.393 29.141 29.700 -0.276 0.000 0.748 372 E HN 0.770 nan 8.360 nan 0.000 0.449 373 W N 1.063 122.312 121.300 -0.085 0.000 2.363 373 W HA -0.138 4.522 4.660 0.000 0.000 0.296 373 W C 1.990 178.451 176.519 -0.097 0.000 1.212 373 W CA 1.005 58.266 57.345 -0.139 0.000 1.260 373 W CB -0.144 29.216 29.460 -0.166 0.000 1.131 373 W HN 0.101 nan 8.180 nan 0.000 0.530 374 D N 0.011 120.493 120.400 0.137 0.000 2.144 374 D HA -0.139 4.501 4.640 0.000 0.000 0.200 374 D C 1.822 178.140 176.300 0.031 0.000 0.978 374 D CA 1.241 55.289 54.000 0.080 0.000 0.833 374 D CB -0.345 40.496 40.800 0.068 0.000 0.961 374 D HN 0.220 nan 8.370 nan 0.000 0.470 375 K N 0.061 120.459 120.400 -0.003 0.000 2.097 375 K HA -0.111 4.209 4.320 0.000 0.000 0.205 375 K C 2.032 178.611 176.600 -0.036 0.000 1.050 375 K CA 0.398 56.669 56.287 -0.026 0.000 0.938 375 K CB -0.071 32.399 32.500 -0.049 0.000 0.718 375 K HN 0.024 nan 8.250 nan 0.000 0.442 376 L N 1.291 122.479 121.223 -0.059 0.000 2.109 376 L HA -0.075 4.265 4.340 0.000 0.000 0.207 376 L C 2.321 179.187 176.870 -0.006 0.000 1.086 376 L CA 1.390 56.194 54.840 -0.060 0.000 0.760 376 L CB -0.372 41.609 42.059 -0.131 0.000 0.910 376 L HN 0.021 nan 8.230 nan 0.000 0.437 377 R N -1.047 119.468 120.500 0.026 0.000 2.080 377 R HA -0.212 4.128 4.340 0.000 0.000 0.236 377 R C 2.271 178.584 176.300 0.023 0.000 1.137 377 R CA 1.767 57.892 56.100 0.043 0.000 0.943 377 R CB -0.281 30.057 30.300 0.063 0.000 0.846 377 R HN 0.385 nan 8.270 nan 0.000 0.431 378 Q N 0.524 120.333 119.800 0.014 0.000 2.096 378 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 378 Q C 2.176 178.176 176.000 -0.000 0.000 0.993 378 Q CA 1.817 57.623 55.803 0.006 0.000 0.862 378 Q CB -0.288 28.451 28.738 0.002 0.000 0.915 378 Q HN 0.396 nan 8.270 nan 0.000 0.416 379 R N -0.259 120.238 120.500 -0.006 0.000 2.096 379 R HA -0.050 4.290 4.340 0.000 0.000 0.235 379 R C 2.421 178.719 176.300 -0.004 0.000 1.127 379 R CA 0.959 57.053 56.100 -0.010 0.000 0.968 379 R CB -0.180 30.109 30.300 -0.019 0.000 0.861 379 R HN 0.239 nan 8.270 nan 0.000 0.440 380 L N -0.194 121.032 121.223 0.004 0.000 2.179 380 L HA -0.103 4.237 4.340 0.000 0.000 0.208 380 L C 2.009 178.885 176.870 0.010 0.000 1.096 380 L CA 0.248 55.095 54.840 0.012 0.000 0.779 380 L CB -0.284 41.792 42.059 0.029 0.000 0.922 380 L HN 0.138 nan 8.230 nan 0.000 0.443 381 L N 0.199 121.428 121.223 0.009 0.000 2.046 381 L HA -0.224 4.116 4.340 0.000 0.000 0.208 381 L C 2.059 178.928 176.870 -0.002 0.000 1.077 381 L CA 1.788 56.630 54.840 0.004 0.000 0.747 381 L CB -0.805 41.256 42.059 0.003 0.000 0.896 381 L HN 0.228 nan 8.230 nan 0.000 0.432 382 D N -1.108 119.290 120.400 -0.004 0.000 2.224 382 D HA -0.028 4.612 4.640 0.000 0.000 0.205 382 D C 2.188 178.482 176.300 -0.010 0.000 0.965 382 D CA 1.134 55.130 54.000 -0.007 0.000 0.852 382 D CB 0.056 40.850 40.800 -0.009 0.000 0.947 382 D HN 0.317 nan 8.370 nan 0.000 0.494 383 A N 0.704 123.518 122.820 -0.009 0.000 1.929 383 A HA -0.098 4.222 4.320 0.000 0.000 0.216 383 A C 1.656 179.233 177.584 -0.012 0.000 1.176 383 A CA 0.484 52.513 52.037 -0.014 0.000 0.628 383 A CB -0.196 18.795 19.000 -0.014 0.000 0.816 383 A HN 0.092 nan 8.150 nan 0.000 0.444 384 R N 0.000 120.496 120.500 -0.007 0.000 2.786 384 R HA 0.000 4.340 4.340 0.000 0.000 0.208 384 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 384 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 384 R HN 0.000 nan 8.270 nan 0.000 0.535