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 3o7v_1_X DATA FIRST_RESID 277 DATA SEQUENCE ETVLDFXFNF YHQTEEHKFQ EQVSKELIGL VVLTKYNNKT YRVDDIDWDQ DATA SEQUENCE NPKSTFKKAD GSEVSFLEYY RKQYNQEITD LKQPXLVSQP KXXXXXXXXX DATA SEQUENCE XGPAXLIPEL CYLTGLT 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 277 E HA 0.000 nan 4.350 nan 0.000 0.291 277 E C 0.000 176.759 176.600 0.265 0.000 1.382 277 E CA 0.000 56.523 56.400 0.206 0.000 0.976 277 E CB 0.000 29.807 29.700 0.178 0.000 0.812 278 T N -0.555 114.125 114.554 0.209 0.000 2.874 278 T HA 0.267 4.617 4.350 -0.001 0.000 0.281 278 T C 1.476 176.239 174.700 0.105 0.000 0.994 278 T CA -0.385 61.777 62.100 0.103 0.000 1.015 278 T CB 1.354 70.229 68.868 0.013 0.000 1.028 278 T HN 0.212 nan 8.240 nan 0.000 0.523 279 V N 1.486 121.411 119.914 0.018 0.000 2.332 279 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 279 V C 2.546 178.707 176.094 0.112 0.000 1.055 279 V CA 1.891 64.206 62.300 0.025 0.000 1.038 279 V CB -1.135 30.640 31.823 -0.080 0.000 0.651 279 V HN 0.828 nan 8.190 nan 0.000 0.450 280 L N 0.530 121.800 121.223 0.079 0.000 2.012 280 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 280 L C 2.153 179.174 176.870 0.252 0.000 1.073 280 L CA 2.158 57.083 54.840 0.141 0.000 0.748 280 L CB -0.945 41.194 42.059 0.132 0.000 0.891 280 L HN 0.321 nan 8.230 nan 0.000 0.431 281 D N -0.738 119.804 120.400 0.237 0.000 2.123 281 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 281 D C 1.126 177.611 176.300 0.308 0.000 0.992 281 D CA 1.071 55.231 54.000 0.268 0.000 0.833 281 D CB -0.378 40.554 40.800 0.219 0.000 0.954 281 D HN 0.310 nan 8.370 nan 0.000 0.455 285 N N 0.397 119.276 118.700 0.299 0.000 2.216 285 N HA -0.078 4.662 4.740 -0.001 0.000 0.183 285 N C 1.671 177.280 175.510 0.166 0.000 1.017 285 N CA 1.312 54.541 53.050 0.299 0.000 0.861 285 N CB -0.066 38.539 38.487 0.197 0.000 0.986 285 N HN 0.183 nan 8.380 nan 0.000 0.428 286 F N 0.134 119.905 119.950 -0.299 0.000 2.113 286 F HA -0.027 4.499 4.527 -0.001 0.000 0.297 286 F C 0.125 175.864 175.800 -0.103 0.000 1.103 286 F CA 0.924 58.669 58.000 -0.425 0.000 1.248 286 F CB 0.287 38.622 39.000 -1.108 0.000 0.999 286 F HN -0.074 nan 8.300 nan 0.000 0.475 287 Y N 0.076 120.313 120.300 -0.105 0.000 2.433 287 Y HA 0.347 4.897 4.550 -0.000 0.000 0.337 287 Y C -1.225 174.829 175.900 0.256 0.000 1.026 287 Y CA -1.342 56.690 58.100 -0.113 0.000 1.037 287 Y CB 0.489 38.879 38.460 -0.117 0.000 1.245 287 Y HN -0.113 nan 8.280 nan 0.000 0.443 288 H N 3.818 122.644 119.070 -0.405 0.000 2.467 288 H HA 0.581 5.137 4.556 -0.000 0.000 0.326 288 H C -0.919 174.318 175.328 -0.153 0.000 1.094 288 H CA -0.785 55.170 56.048 -0.156 0.000 1.253 288 H CB 1.829 31.488 29.762 -0.172 0.000 1.439 288 H HN 0.464 nan 8.280 nan 0.000 0.479 289 Q N 0.843 120.764 119.800 0.201 0.000 2.371 289 Q HA 0.172 4.511 4.340 -0.001 0.000 0.244 289 Q C 0.538 176.611 176.000 0.121 0.000 0.882 289 Q CA -0.350 55.572 55.803 0.197 0.000 0.866 289 Q CB 1.586 30.539 28.738 0.359 0.000 1.399 289 Q HN 0.733 nan 8.270 nan 0.000 0.432 290 T N 1.782 116.374 114.554 0.063 0.000 2.904 290 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 290 T C 0.212 174.928 174.700 0.027 0.000 1.059 290 T CA 1.226 63.337 62.100 0.019 0.000 1.137 290 T CB 0.138 69.011 68.868 0.008 0.000 0.879 290 T HN 0.512 nan 8.240 nan 0.000 0.467 291 E N 1.802 122.040 120.200 0.062 0.000 2.217 291 E HA 0.109 4.459 4.350 -0.001 0.000 0.279 291 E C 1.059 177.714 176.600 0.091 0.000 1.068 291 E CA 0.096 56.536 56.400 0.068 0.000 0.882 291 E CB 0.600 30.347 29.700 0.079 0.000 1.039 291 E HN 0.379 nan 8.360 nan 0.000 0.418 292 E N 3.567 123.803 120.200 0.060 0.000 2.051 292 E HA -0.310 4.040 4.350 -0.001 0.000 0.192 292 E C 1.084 177.726 176.600 0.070 0.000 0.991 292 E CA 1.239 57.669 56.400 0.050 0.000 0.799 292 E CB -0.107 29.592 29.700 -0.002 0.000 0.748 292 E HN 0.839 nan 8.360 nan 0.000 0.449 293 H N 0.809 119.859 119.070 -0.033 0.000 2.352 293 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 293 H C 1.988 177.290 175.328 -0.043 0.000 1.097 293 H CA 2.157 58.163 56.048 -0.070 0.000 1.311 293 H CB 0.131 29.863 29.762 -0.049 0.000 1.377 293 H HN -0.007 nan 8.280 nan 0.000 0.504 294 K N -0.841 119.539 120.400 -0.032 0.000 2.057 294 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 294 K C 2.134 178.725 176.600 -0.016 0.000 1.049 294 K CA 1.285 57.539 56.287 -0.055 0.000 0.931 294 K CB -0.371 32.164 32.500 0.058 0.000 0.714 294 K HN 0.256 nan 8.250 nan 0.000 0.440 295 F N 2.462 122.371 119.950 -0.067 0.000 2.065 295 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 295 F C 2.258 177.981 175.800 -0.128 0.000 1.112 295 F CA 1.752 59.727 58.000 -0.042 0.000 1.212 295 F CB -0.189 38.791 39.000 -0.033 0.000 0.975 295 F HN 0.064 nan 8.300 nan 0.000 0.476 296 Q N -0.063 119.561 119.800 -0.292 0.000 2.079 296 Q HA -0.233 4.107 4.340 -0.001 0.000 0.200 296 Q C 2.309 178.113 176.000 -0.327 0.000 0.974 296 Q CA 1.892 57.304 55.803 -0.652 0.000 0.840 296 Q CB -0.370 27.723 28.738 -1.076 0.000 0.898 296 Q HN 0.745 nan 8.270 nan 0.000 0.430 297 E N 0.624 120.618 120.200 -0.343 0.000 2.051 297 E HA -0.274 4.075 4.350 -0.001 0.000 0.192 297 E C 2.071 178.593 176.600 -0.130 0.000 0.991 297 E CA 1.109 57.372 56.400 -0.229 0.000 0.799 297 E CB -0.356 29.150 29.700 -0.324 0.000 0.748 297 E HN 0.277 nan 8.360 nan 0.000 0.449 298 Q N 1.285 120.995 119.800 -0.151 0.000 2.050 298 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 298 Q C 2.404 178.355 176.000 -0.080 0.000 0.980 298 Q CA 1.840 57.578 55.803 -0.108 0.000 0.840 298 Q CB -0.004 28.677 28.738 -0.094 0.000 0.898 298 Q HN 0.324 nan 8.270 nan 0.000 0.424 299 V N 0.789 120.601 119.914 -0.170 0.000 2.343 299 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 299 V C 2.545 178.641 176.094 0.003 0.000 1.051 299 V CA 1.944 64.170 62.300 -0.122 0.000 1.036 299 V CB -0.642 30.999 31.823 -0.305 0.000 0.654 299 V HN 0.420 nan 8.190 nan 0.000 0.451 300 S N -0.134 115.605 115.700 0.066 0.000 2.368 300 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 300 S C 2.268 176.876 174.600 0.012 0.000 1.030 300 S CA 2.167 60.412 58.200 0.075 0.000 0.999 300 S CB -0.292 63.011 63.200 0.172 0.000 0.844 300 S HN 0.661 nan 8.310 nan 0.000 0.459 301 K N 0.372 120.770 120.400 -0.004 0.000 2.057 301 K HA 0.038 4.357 4.320 -0.001 0.000 0.206 301 K C 2.135 178.727 176.600 -0.014 0.000 1.050 301 K CA 1.976 58.254 56.287 -0.014 0.000 0.935 301 K CB -1.902 30.582 32.500 -0.026 0.000 0.715 301 K HN 0.777 nan 8.250 nan 0.000 0.439 302 E N 0.508 120.710 120.200 0.003 0.000 2.274 302 E HA 0.179 4.529 4.350 -0.001 0.000 0.194 302 E C 2.003 178.568 176.600 -0.058 0.000 0.996 302 E CA 1.144 57.541 56.400 -0.004 0.000 0.840 302 E CB -0.350 29.391 29.700 0.067 0.000 0.772 302 E HN 0.570 nan 8.360 nan 0.000 0.491 303 L N -0.866 120.328 121.223 -0.049 0.000 2.425 303 L HA 0.319 4.658 4.340 -0.001 0.000 0.215 303 L C 1.053 177.858 176.870 -0.108 0.000 1.065 303 L CA -0.169 54.605 54.840 -0.109 0.000 0.842 303 L CB 0.339 42.339 42.059 -0.098 0.000 1.033 303 L HN 0.159 nan 8.230 nan 0.000 0.474 304 I N 1.268 121.794 120.570 -0.074 0.000 2.581 304 I HA 0.017 4.186 4.170 -0.001 0.000 0.285 304 I C 1.200 177.278 176.117 -0.064 0.000 1.129 304 I CA 1.007 62.269 61.300 -0.064 0.000 1.397 304 I CB 0.309 38.285 38.000 -0.040 0.000 1.399 304 I HN 0.409 nan 8.210 nan 0.000 0.537 305 G N 5.351 114.111 108.800 -0.066 0.000 2.253 305 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.209 305 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.209 305 G C 0.154 175.009 174.900 -0.076 0.000 0.997 305 G CA -0.658 44.406 45.100 -0.061 0.000 0.640 305 G HN 0.423 nan 8.290 nan 0.000 0.496 306 L N 1.219 122.379 121.223 -0.104 0.000 2.439 306 L HA 0.649 4.989 4.340 -0.001 0.000 0.261 306 L C 0.581 177.390 176.870 -0.102 0.000 1.153 306 L CA -0.950 53.814 54.840 -0.127 0.000 0.808 306 L CB 1.385 43.324 42.059 -0.200 0.000 1.126 306 L HN -0.073 nan 8.230 nan 0.000 0.460 307 V N 2.584 122.441 119.914 -0.095 0.000 2.370 307 V HA 0.322 4.442 4.120 -0.001 0.000 0.279 307 V C 0.170 176.225 176.094 -0.064 0.000 1.029 307 V CA -0.538 61.724 62.300 -0.062 0.000 0.870 307 V CB 1.734 33.522 31.823 -0.058 0.000 0.984 307 V HN 0.545 nan 8.190 nan 0.000 0.451 308 V N 4.179 124.075 119.914 -0.029 0.000 2.850 308 V HA 0.807 4.927 4.120 -0.001 0.000 0.315 308 V C -0.733 175.377 176.094 0.026 0.000 1.064 308 V CA -1.000 61.285 62.300 -0.024 0.000 0.979 308 V CB 1.913 33.700 31.823 -0.059 0.000 1.039 308 V HN 0.670 nan 8.190 nan 0.000 0.452 309 L N 3.276 124.513 121.223 0.024 0.000 2.333 309 L HA 0.720 5.060 4.340 -0.001 0.000 0.280 309 L C 0.450 177.282 176.870 -0.063 0.000 1.004 309 L CA 0.091 54.946 54.840 0.024 0.000 0.820 309 L CB 1.744 43.844 42.059 0.068 0.000 1.247 309 L HN 1.097 nan 8.230 nan 0.000 0.416 310 T N 1.076 115.536 114.554 -0.157 0.000 2.916 310 T HA 0.200 4.550 4.350 -0.001 0.000 0.303 310 T C 0.969 175.352 174.700 -0.528 0.000 1.025 310 T CA 0.085 61.892 62.100 -0.489 0.000 1.142 310 T CB 0.483 68.843 68.868 -0.846 0.000 0.947 310 T HN 0.821 nan 8.240 nan 0.000 0.544 311 K N 1.352 121.429 120.400 -0.539 0.000 2.439 311 K HA -0.035 4.285 4.320 -0.001 0.000 0.197 311 K C 0.975 177.490 176.600 -0.141 0.000 1.041 311 K CA 0.770 56.908 56.287 -0.247 0.000 0.970 311 K CB -0.460 31.836 32.500 -0.340 0.000 0.773 311 K HN 0.876 nan 8.250 nan 0.000 0.479 312 Y N -1.814 118.388 120.300 -0.165 0.000 2.557 312 Y HA 0.466 5.016 4.550 -0.001 0.000 0.247 312 Y C -0.424 175.311 175.900 -0.275 0.000 1.164 312 Y CA -1.442 56.525 58.100 -0.222 0.000 1.218 312 Y CB 0.227 38.460 38.460 -0.379 0.000 1.210 312 Y HN -0.024 nan 8.280 nan 0.000 0.529 313 N N 1.830 120.260 118.700 -0.450 0.000 2.718 313 N HA 0.029 4.769 4.740 -0.001 0.000 0.260 313 N C -1.553 173.857 175.510 -0.166 0.000 1.089 313 N CA -0.303 52.634 53.050 -0.189 0.000 1.021 313 N CB 0.954 39.375 38.487 -0.109 0.000 1.618 313 N HN 0.370 nan 8.380 nan 0.000 0.554 314 N N 2.346 121.010 118.700 -0.061 0.000 3.167 314 N HA 0.019 4.759 4.740 -0.001 0.000 0.318 314 N C -0.880 174.586 175.510 -0.074 0.000 1.268 314 N CA 0.362 53.377 53.050 -0.057 0.000 1.197 314 N CB -0.303 38.167 38.487 -0.028 0.000 1.464 314 N HN 0.390 nan 8.380 nan 0.000 0.555 315 K N -0.145 120.194 120.400 -0.102 0.000 2.259 315 K HA 0.403 4.723 4.320 -0.001 0.000 0.252 315 K C -0.187 176.276 176.600 -0.228 0.000 0.936 315 K CA -0.795 55.378 56.287 -0.191 0.000 0.810 315 K CB 1.710 34.077 32.500 -0.222 0.000 1.143 315 K HN 0.372 nan 8.250 nan 0.000 0.427 316 T N -1.218 113.139 114.554 -0.329 0.000 2.940 316 T HA 0.594 4.944 4.350 -0.001 0.000 0.288 316 T C -0.861 173.567 174.700 -0.454 0.000 1.033 316 T CA -0.696 61.266 62.100 -0.229 0.000 1.033 316 T CB 0.558 69.353 68.868 -0.122 0.000 1.079 316 T HN 0.410 nan 8.240 nan 0.000 0.496 317 Y N -0.750 119.506 120.300 -0.072 0.000 2.492 317 Y HA 0.531 5.081 4.550 -0.000 0.000 0.346 317 Y C 0.370 176.225 175.900 -0.075 0.000 0.997 317 Y CA -1.261 56.799 58.100 -0.067 0.000 1.025 317 Y CB 1.909 40.328 38.460 -0.069 0.000 1.263 317 Y HN 0.638 nan 8.280 nan 0.000 0.454 318 R N 1.883 122.428 120.500 0.074 0.000 2.347 318 R HA 0.398 4.738 4.340 -0.001 0.000 0.304 318 R C -1.099 175.207 176.300 0.009 0.000 1.072 318 R CA -0.332 55.777 56.100 0.016 0.000 0.980 318 R CB 0.582 30.879 30.300 -0.005 0.000 0.986 318 R HN 0.589 nan 8.270 nan 0.000 0.448 319 V N 6.130 126.023 119.914 -0.036 0.000 2.403 319 V HA -0.028 4.092 4.120 -0.001 0.000 0.265 319 V C 0.669 176.727 176.094 -0.060 0.000 1.034 319 V CA 0.392 62.651 62.300 -0.068 0.000 1.036 319 V CB 0.941 32.700 31.823 -0.107 0.000 1.032 319 V HN 0.824 nan 8.190 nan 0.000 0.478 320 D N 2.330 122.698 120.400 -0.053 0.000 2.301 320 D HA 0.110 4.750 4.640 -0.001 0.000 0.206 320 D C 0.476 176.748 176.300 -0.046 0.000 0.979 320 D CA 0.772 54.747 54.000 -0.040 0.000 0.874 320 D CB 0.676 41.460 40.800 -0.027 0.000 0.968 320 D HN 0.631 nan 8.370 nan 0.000 0.510 321 D N -0.954 119.404 120.400 -0.070 0.000 2.694 321 D HA 0.294 4.934 4.640 -0.001 0.000 0.260 321 D C -1.506 174.710 176.300 -0.139 0.000 1.250 321 D CA -0.532 53.425 54.000 -0.072 0.000 0.763 321 D CB 1.603 42.376 40.800 -0.045 0.000 1.311 321 D HN -0.224 nan 8.370 nan 0.000 0.420 322 I N 1.523 121.990 120.570 -0.172 0.000 2.389 322 I HA 0.240 4.410 4.170 -0.001 0.000 0.288 322 I C -0.534 175.346 176.117 -0.394 0.000 0.999 322 I CA -0.717 60.354 61.300 -0.382 0.000 1.129 322 I CB 1.762 39.413 38.000 -0.581 0.000 1.288 322 I HN 0.132 nan 8.210 nan 0.000 0.444 323 D N 5.949 126.127 120.400 -0.371 0.000 2.456 323 D HA 0.149 4.788 4.640 -0.001 0.000 0.219 323 D C 0.352 176.522 176.300 -0.217 0.000 1.126 323 D CA -0.320 53.562 54.000 -0.196 0.000 0.890 323 D CB 0.547 41.280 40.800 -0.111 0.000 1.025 323 D HN 0.378 nan 8.370 nan 0.000 0.511 324 W N 1.660 122.968 121.300 0.013 0.000 2.699 324 W HA 0.018 4.678 4.660 -0.001 0.000 0.249 324 W C 1.272 177.818 176.519 0.044 0.000 1.280 324 W CA -0.235 57.132 57.345 0.035 0.000 1.345 324 W CB 0.421 29.914 29.460 0.054 0.000 1.128 324 W HN 0.302 nan 8.180 nan 0.000 0.642 325 D N -0.558 119.969 120.400 0.213 0.000 2.340 325 D HA 0.022 4.662 4.640 -0.001 0.000 0.220 325 D C 0.590 176.956 176.300 0.111 0.000 1.039 325 D CA 0.668 54.759 54.000 0.152 0.000 0.866 325 D CB 0.096 40.971 40.800 0.125 0.000 0.913 325 D HN 0.256 nan 8.370 nan 0.000 0.523 326 Q N 0.236 120.083 119.800 0.077 0.000 2.399 326 Q HA 0.466 4.806 4.340 -0.001 0.000 0.276 326 Q C -0.531 175.493 176.000 0.039 0.000 1.098 326 Q CA -0.894 54.950 55.803 0.070 0.000 0.827 326 Q CB 2.301 31.073 28.738 0.055 0.000 1.386 326 Q HN 0.049 nan 8.270 nan 0.000 0.443 327 N N -1.411 117.333 118.700 0.073 0.000 0.000 327 N HA 0.390 5.130 4.740 -0.001 0.000 0.000 327 N C -2.739 172.838 175.510 0.113 0.000 0.000 327 N CA -1.503 51.579 53.050 0.054 0.000 0.000 327 N CB 0.468 39.008 38.487 0.087 0.000 0.000 327 N HN 0.022 nan 8.380 nan 0.000 0.000 328 P HA 0.008 nan 4.420 nan 0.000 0.226 328 P C 0.285 177.773 177.300 0.313 0.000 1.153 328 P CA 1.257 64.488 63.100 0.218 0.000 0.777 328 P CB 0.176 31.960 31.700 0.141 0.000 0.794 329 K N -0.913 119.618 120.400 0.219 0.000 2.487 329 K HA 0.132 4.452 4.320 -0.001 0.000 0.192 329 K C 0.578 177.292 176.600 0.190 0.000 1.027 329 K CA 0.160 56.553 56.287 0.177 0.000 1.054 329 K CB -0.032 32.537 32.500 0.115 0.000 0.824 329 K HN 0.146 nan 8.250 nan 0.000 0.510 330 S N 1.388 117.264 115.700 0.293 0.000 2.589 330 S HA 0.060 4.530 4.470 -0.001 0.000 0.265 330 S C 0.475 175.171 174.600 0.161 0.000 1.342 330 S CA -0.373 57.995 58.200 0.280 0.000 1.005 330 S CB 1.008 64.443 63.200 0.392 0.000 0.909 330 S HN 0.343 nan 8.310 nan 0.000 0.555 331 T N -0.154 114.411 114.554 0.019 0.000 2.912 331 T HA 0.772 5.122 4.350 -0.001 0.000 0.288 331 T C -0.644 173.950 174.700 -0.177 0.000 1.030 331 T CA -0.918 61.069 62.100 -0.189 0.000 1.020 331 T CB 0.834 69.618 68.868 -0.141 0.000 1.056 331 T HN 0.525 nan 8.240 nan 0.000 0.480 332 F N -0.864 118.796 119.950 -0.484 0.000 2.620 332 F HA 0.748 5.274 4.527 -0.001 0.000 0.320 332 F C -0.500 175.150 175.800 -0.251 0.000 1.069 332 F CA -1.516 56.279 58.000 -0.342 0.000 0.953 332 F CB 1.858 40.612 39.000 -0.409 0.000 1.322 332 F HN 0.687 nan 8.300 nan 0.000 0.479 333 K N 3.105 123.473 120.400 -0.054 0.000 2.262 333 K HA 0.255 4.575 4.320 -0.001 0.000 0.282 333 K C -0.518 176.061 176.600 -0.035 0.000 1.066 333 K CA -0.498 55.722 56.287 -0.113 0.000 0.901 333 K CB 0.703 33.187 32.500 -0.026 0.000 1.089 333 K HN 0.731 nan 8.250 nan 0.000 0.476 334 K N 1.879 122.165 120.400 -0.190 0.000 2.180 334 K HA 0.058 4.378 4.320 -0.001 0.000 0.251 334 K C 1.229 177.839 176.600 0.017 0.000 1.014 334 K CA 0.167 56.421 56.287 -0.055 0.000 0.913 334 K CB 0.846 33.267 32.500 -0.132 0.000 1.008 334 K HN 0.744 nan 8.250 nan 0.000 0.490 335 A N 1.955 124.810 122.820 0.058 0.000 1.940 335 A HA -0.275 4.044 4.320 -0.001 0.000 0.221 335 A C 1.666 179.261 177.584 0.018 0.000 1.190 335 A CA 2.625 54.689 52.037 0.045 0.000 0.647 335 A CB -0.760 18.274 19.000 0.056 0.000 0.821 335 A HN 0.946 nan 8.150 nan 0.000 0.457 336 D N -3.287 117.116 120.400 0.005 0.000 2.347 336 D HA 0.296 4.936 4.640 -0.001 0.000 0.215 336 D C 1.182 177.469 176.300 -0.021 0.000 0.976 336 D CA 1.523 55.518 54.000 -0.008 0.000 0.884 336 D CB -0.075 40.718 40.800 -0.012 0.000 0.915 336 D HN 0.839 nan 8.370 nan 0.000 0.526 337 G N -0.562 108.219 108.800 -0.033 0.000 2.253 337 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.209 337 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.209 337 G C 0.349 175.208 174.900 -0.069 0.000 0.997 337 G CA 0.113 45.188 45.100 -0.041 0.000 0.640 337 G HN 0.777 nan 8.290 nan 0.000 0.496 338 S N 0.120 115.765 115.700 -0.090 0.000 2.610 338 S HA 0.734 5.204 4.470 -0.001 0.000 0.273 338 S C 0.019 174.504 174.600 -0.191 0.000 1.274 338 S CA 0.742 58.871 58.200 -0.118 0.000 1.023 338 S CB 1.781 64.917 63.200 -0.107 0.000 0.962 338 S HN 1.620 nan 8.310 nan 0.000 0.523 339 E N 0.234 120.317 120.200 -0.196 0.000 2.191 339 E HA 0.646 4.995 4.350 -0.001 0.000 0.278 339 E C -0.233 176.171 176.600 -0.327 0.000 0.972 339 E CA -0.751 55.481 56.400 -0.279 0.000 0.804 339 E CB 1.161 30.746 29.700 -0.193 0.000 1.110 339 E HN 1.725 nan 8.360 nan 0.000 0.394 340 V N -0.963 118.637 119.914 -0.523 0.000 3.049 340 V HA 0.875 4.995 4.120 -0.001 0.000 0.309 340 V C 0.220 176.020 176.094 -0.489 0.000 1.148 340 V CA -0.329 61.701 62.300 -0.450 0.000 0.990 340 V CB 1.500 33.070 31.823 -0.420 0.000 1.039 340 V HN 1.117 nan 8.190 nan 0.000 0.430 341 S N 2.029 117.583 115.700 -0.244 0.000 2.593 341 S HA 0.444 4.913 4.470 -0.001 0.000 0.269 341 S C 0.606 175.178 174.600 -0.046 0.000 1.334 341 S CA -0.143 57.975 58.200 -0.137 0.000 1.015 341 S CB 0.415 63.623 63.200 0.013 0.000 0.912 341 S HN 0.688 nan 8.310 nan 0.000 0.541 342 F N 0.603 120.710 119.950 0.261 0.000 2.126 342 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 342 F C 2.154 178.192 175.800 0.395 0.000 1.096 342 F CA 0.840 59.089 58.000 0.415 0.000 1.255 342 F CB -0.871 38.367 39.000 0.397 0.000 0.997 342 F HN 0.442 nan 8.300 nan 0.000 0.479 343 L N 0.546 122.014 121.223 0.408 0.000 1.978 343 L HA -0.281 4.059 4.340 -0.001 0.000 0.218 343 L C 2.283 179.272 176.870 0.198 0.000 1.075 343 L CA 1.960 56.959 54.840 0.264 0.000 0.767 343 L CB -1.033 41.127 42.059 0.168 0.000 0.890 343 L HN 0.196 nan 8.230 nan 0.000 0.434 344 E N -2.399 117.876 120.200 0.125 0.000 2.077 344 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 344 E C 2.095 178.721 176.600 0.043 0.000 0.989 344 E CA 1.443 57.873 56.400 0.051 0.000 0.800 344 E CB -0.391 29.304 29.700 -0.008 0.000 0.746 344 E HN 0.526 nan 8.360 nan 0.000 0.452 345 Y N 0.527 120.785 120.300 -0.069 0.000 2.053 345 Y HA -0.335 4.215 4.550 -0.001 0.000 0.277 345 Y C 1.891 177.678 175.900 -0.188 0.000 1.159 345 Y CA 1.772 59.772 58.100 -0.168 0.000 1.125 345 Y CB -0.551 37.812 38.460 -0.160 0.000 0.969 345 Y HN 0.049 nan 8.280 nan 0.000 0.492 346 Y N 0.012 120.339 120.300 0.045 0.000 2.293 346 Y HA -0.148 4.402 4.550 -0.001 0.000 0.291 346 Y C 2.828 178.672 175.900 -0.092 0.000 1.137 346 Y CA 1.755 59.806 58.100 -0.080 0.000 1.202 346 Y CB -0.571 37.885 38.460 -0.007 0.000 0.990 346 Y HN 0.107 nan 8.280 nan 0.000 0.537 347 R N 0.494 121.032 120.500 0.063 0.000 2.062 347 R HA -0.115 4.224 4.340 -0.001 0.000 0.229 347 R C 2.097 178.364 176.300 -0.056 0.000 1.128 347 R CA 1.225 57.337 56.100 0.020 0.000 0.960 347 R CB 0.034 30.354 30.300 0.033 0.000 0.855 347 R HN 0.078 nan 8.270 nan 0.000 0.432 348 K N 0.118 120.450 120.400 -0.114 0.000 2.097 348 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 348 K C 2.070 178.519 176.600 -0.251 0.000 1.050 348 K CA 1.218 57.414 56.287 -0.152 0.000 0.938 348 K CB -0.019 32.397 32.500 -0.139 0.000 0.718 348 K HN 0.162 nan 8.250 nan 0.000 0.442 349 Q N -0.761 118.769 119.800 -0.450 0.000 2.250 349 Q HA -0.015 4.325 4.340 -0.001 0.000 0.200 349 Q C 0.491 176.051 176.000 -0.732 0.000 0.941 349 Q CA 1.330 56.691 55.803 -0.735 0.000 0.872 349 Q CB 0.341 28.305 28.738 -1.290 0.000 0.965 349 Q HN 0.379 nan 8.270 nan 0.000 0.480 350 Y N -1.731 118.467 120.300 -0.170 0.000 2.666 350 Y HA 0.302 4.852 4.550 -0.001 0.000 0.260 350 Y C 0.161 176.044 175.900 -0.028 0.000 1.089 350 Y CA -0.425 57.634 58.100 -0.068 0.000 1.246 350 Y CB 0.643 39.054 38.460 -0.081 0.000 1.353 350 Y HN -0.047 nan 8.280 nan 0.000 0.558 351 N N 2.031 120.769 118.700 0.065 0.000 2.716 351 N HA -0.194 4.546 4.740 -0.001 0.000 0.250 351 N C -1.012 174.545 175.510 0.078 0.000 1.033 351 N CA 0.668 53.751 53.050 0.055 0.000 0.727 351 N CB -0.578 37.936 38.487 0.045 0.000 0.950 351 N HN 0.342 nan 8.380 nan 0.000 0.541 352 Q N 0.612 120.468 119.800 0.093 0.000 2.314 352 Q HA 0.220 4.560 4.340 -0.001 0.000 0.259 352 Q C -0.190 175.845 176.000 0.059 0.000 0.951 352 Q CA -0.285 55.556 55.803 0.062 0.000 0.909 352 Q CB 1.215 29.955 28.738 0.004 0.000 1.236 352 Q HN 0.232 nan 8.270 nan 0.000 0.444 353 E N 2.989 123.215 120.200 0.043 0.000 2.200 353 E HA 0.350 4.700 4.350 -0.001 0.000 0.283 353 E C -0.165 176.453 176.600 0.030 0.000 1.015 353 E CA -0.483 55.943 56.400 0.044 0.000 0.819 353 E CB 1.400 31.122 29.700 0.038 0.000 1.081 353 E HN 0.470 nan 8.360 nan 0.000 0.397 354 I N 2.297 122.892 120.570 0.042 0.000 2.312 354 I HA 0.032 4.201 4.170 -0.001 0.000 0.290 354 I C 1.613 177.752 176.117 0.036 0.000 1.008 354 I CA -0.088 61.227 61.300 0.026 0.000 1.226 354 I CB 1.227 39.250 38.000 0.039 0.000 1.371 354 I HN 0.530 nan 8.210 nan 0.000 0.468 355 T N 0.022 114.593 114.554 0.028 0.000 3.044 355 T HA 0.030 4.380 4.350 -0.001 0.000 0.255 355 T C 0.573 175.294 174.700 0.034 0.000 1.073 355 T CA 0.185 62.303 62.100 0.030 0.000 1.125 355 T CB 0.072 68.955 68.868 0.025 0.000 0.908 355 T HN 0.412 nan 8.240 nan 0.000 0.480 356 D N 0.690 121.114 120.400 0.040 0.000 2.392 356 D HA 0.319 4.958 4.640 -0.001 0.000 0.228 356 D C 0.426 176.762 176.300 0.060 0.000 1.074 356 D CA -0.813 53.218 54.000 0.052 0.000 0.838 356 D CB 1.246 42.089 40.800 0.071 0.000 1.067 356 D HN -0.027 nan 8.370 nan 0.000 0.511 357 L N 3.576 124.837 121.223 0.062 0.000 2.446 357 L HA 0.150 4.489 4.340 -0.001 0.000 0.219 357 L C 1.984 178.904 176.870 0.083 0.000 1.116 357 L CA 0.959 55.841 54.840 0.071 0.000 0.844 357 L CB -0.226 41.872 42.059 0.065 0.000 0.970 357 L HN 0.374 nan 8.230 nan 0.000 0.457 358 K N -0.213 120.244 120.400 0.095 0.000 2.361 358 K HA 0.000 4.320 4.320 -0.001 0.000 0.196 358 K C 0.695 177.389 176.600 0.156 0.000 1.039 358 K CA -0.078 56.283 56.287 0.123 0.000 1.001 358 K CB 0.070 32.643 32.500 0.123 0.000 0.795 358 K HN 0.452 nan 8.250 nan 0.000 0.495 359 Q N 2.325 122.207 119.800 0.135 0.000 2.395 359 Q HA 0.096 4.436 4.340 -0.001 0.000 0.271 359 Q C -2.352 173.658 176.000 0.015 0.000 1.026 359 Q CA -1.463 54.406 55.803 0.111 0.000 0.900 359 Q CB -0.053 28.729 28.738 0.073 0.000 1.266 359 Q HN -0.108 nan 8.270 nan 0.000 0.430 363 V N 1.234 121.034 119.914 -0.190 0.000 2.370 363 V HA 0.549 4.668 4.120 -0.001 0.000 0.279 363 V C 0.099 176.133 176.094 -0.099 0.000 1.029 363 V CA -0.302 61.914 62.300 -0.139 0.000 0.870 363 V CB 1.600 33.362 31.823 -0.102 0.000 0.984 363 V HN 0.736 nan 8.190 nan 0.000 0.451 364 S N 4.347 119.998 115.700 -0.081 0.000 2.552 364 S HA 0.416 4.886 4.470 -0.001 0.000 0.314 364 S C -0.571 174.040 174.600 0.019 0.000 1.099 364 S CA -0.723 57.474 58.200 -0.006 0.000 1.070 364 S CB 1.028 64.272 63.200 0.074 0.000 0.998 364 S HN 0.697 nan 8.310 nan 0.000 0.474 365 Q N 5.355 125.166 119.800 0.018 0.000 2.390 365 Q HA 0.341 4.681 4.340 -0.001 0.000 0.249 365 Q C -1.861 174.156 176.000 0.027 0.000 0.996 365 Q CA -1.764 54.049 55.803 0.017 0.000 0.899 365 Q CB 1.089 29.830 28.738 0.005 0.000 1.216 365 Q HN 0.611 nan 8.270 nan 0.000 0.465 366 P HA 0.020 nan 4.420 nan 0.000 0.281 366 P C -0.173 177.136 177.300 0.014 0.000 1.274 366 P CA -0.240 62.877 63.100 0.028 0.000 0.794 366 P CB 0.752 32.473 31.700 0.035 0.000 1.201 379 P HA 0.640 nan 4.420 nan 0.000 0.274 379 P C 0.458 177.729 177.300 -0.047 0.000 1.237 379 P CA -0.257 62.834 63.100 -0.015 0.000 0.793 379 P CB 1.205 32.891 31.700 -0.022 0.000 0.977 383 I N 2.957 123.326 120.570 -0.335 0.000 2.352 383 I HA 0.260 4.430 4.170 -0.001 0.000 0.290 383 I C -1.482 174.492 176.117 -0.240 0.000 1.036 383 I CA -1.504 59.611 61.300 -0.309 0.000 1.336 383 I CB 1.099 38.890 38.000 -0.347 0.000 1.407 383 I HN 0.411 nan 8.210 nan 0.000 0.497 384 P HA -0.237 nan 4.420 nan 0.000 0.216 384 P C 1.395 178.626 177.300 -0.115 0.000 1.153 384 P CA 1.167 64.178 63.100 -0.148 0.000 0.858 384 P CB 0.207 31.837 31.700 -0.115 0.000 0.789 385 E N -0.393 119.751 120.200 -0.094 0.000 2.265 385 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 385 E C 1.258 177.776 176.600 -0.137 0.000 0.996 385 E CA 0.669 57.026 56.400 -0.070 0.000 0.832 385 E CB -0.397 29.280 29.700 -0.038 0.000 0.756 385 E HN 0.222 nan 8.360 nan 0.000 0.491 386 L N 0.218 121.329 121.223 -0.186 0.000 2.667 386 L HA 0.235 4.575 4.340 -0.001 0.000 0.232 386 L C -0.114 176.574 176.870 -0.302 0.000 1.138 386 L CA -0.468 54.254 54.840 -0.196 0.000 0.921 386 L CB 0.725 42.702 42.059 -0.138 0.000 1.180 386 L HN 0.118 nan 8.230 nan 0.000 0.487 387 C N -0.556 118.549 119.300 -0.324 0.000 2.408 387 C HA 0.530 4.990 4.460 -0.001 0.000 0.321 387 C C -0.199 174.605 174.990 -0.309 0.000 1.245 387 C CA -0.965 57.858 59.018 -0.324 0.000 1.523 387 C CB 0.809 28.426 27.740 -0.206 0.000 2.178 387 C HN 0.127 nan 8.230 nan 0.000 0.488 388 Y N 2.087 122.338 120.300 -0.082 0.000 2.320 388 Y HA 0.563 5.113 4.550 -0.001 0.000 0.324 388 Y C 0.596 176.434 175.900 -0.105 0.000 1.190 388 Y CA -0.557 57.498 58.100 -0.074 0.000 1.215 388 Y CB 0.362 38.783 38.460 -0.064 0.000 1.221 388 Y HN 0.479 nan 8.280 nan 0.000 0.486 389 L N 1.454 122.708 121.223 0.052 0.000 2.475 389 L HA 0.474 4.814 4.340 -0.001 0.000 0.253 389 L C 0.338 177.165 176.870 -0.072 0.000 1.198 389 L CA 0.297 55.076 54.840 -0.102 0.000 0.814 389 L CB 0.593 42.510 42.059 -0.238 0.000 1.134 389 L HN 0.660 nan 8.230 nan 0.000 0.478 390 T N -0.438 114.042 114.554 -0.124 0.000 2.889 390 T HA 0.409 4.759 4.350 -0.001 0.000 0.315 390 T C -0.387 174.246 174.700 -0.111 0.000 1.291 390 T CA -0.534 61.511 62.100 -0.092 0.000 1.028 390 T CB 1.633 70.460 68.868 -0.068 0.000 1.235 390 T HN 0.765 nan 8.240 nan 0.000 0.491 391 G N 0.695 109.446 108.800 -0.082 0.000 2.365 391 G HA2 0.582 4.542 3.960 -0.001 0.000 0.249 391 G HA3 0.582 4.542 3.960 -0.001 0.000 0.249 391 G C -0.603 174.254 174.900 -0.072 0.000 1.288 391 G CA 0.111 45.166 45.100 -0.074 0.000 0.887 391 G HN 1.088 nan 8.290 nan 0.000 0.524 392 L N 1.379 122.556 121.223 -0.076 0.000 2.506 392 L HA 0.933 5.272 4.340 -0.001 0.000 0.257 392 L C 0.278 177.110 176.870 -0.063 0.000 0.964 392 L CA -1.017 53.779 54.840 -0.073 0.000 0.836 392 L CB 1.502 43.505 42.059 -0.094 0.000 1.384 392 L HN 0.815 nan 8.230 nan 0.000 0.410 393 T N 0.000 114.522 114.554 -0.053 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 393 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 393 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658