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 2aye_1_D DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPKAPHKHAI DATA SEQUENCE VTVTYHSEEQ RQQFLNVVKI PPTIRHKLGF MSMHLL 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 281 S HA 0.000 nan 4.470 nan 0.000 0.327 281 S C 0.000 174.608 174.600 0.013 0.000 1.055 281 S CA 0.000 58.200 58.200 0.000 0.000 1.107 281 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 282 S N 0.218 115.911 115.700 -0.011 0.000 2.461 282 S HA 0.120 4.590 4.470 -0.000 0.000 0.249 282 S C 0.583 175.210 174.600 0.046 0.000 1.012 282 S CA 1.253 59.464 58.200 0.019 0.000 0.982 282 S CB -1.123 62.074 63.200 -0.005 0.000 0.764 282 S HN 1.749 nan 8.310 nan 0.000 0.506 283 A N -0.306 122.534 122.820 0.032 0.000 2.486 283 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 283 A C -0.404 177.342 177.584 0.269 0.000 1.048 283 A CA -0.609 51.487 52.037 0.099 0.000 0.696 283 A CB 1.501 20.489 19.000 -0.019 0.000 1.278 283 A HN 0.213 nan 8.150 nan 0.000 0.405 284 T N 4.324 119.050 114.554 0.286 0.000 2.771 284 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 284 T C -2.638 172.220 174.700 0.263 0.000 0.954 284 T CA -0.766 61.481 62.100 0.245 0.000 1.045 284 T CB 0.862 69.795 68.868 0.107 0.000 0.917 284 T HN 0.405 nan 8.240 nan 0.000 0.484 285 P HA 0.332 nan 4.420 nan 0.000 0.271 285 P C -0.451 176.802 177.300 -0.079 0.000 1.216 285 P CA -0.358 62.570 63.100 -0.287 0.000 0.771 285 P CB 0.298 31.921 31.700 -0.129 0.000 0.864 286 I N -0.731 119.723 120.570 -0.194 0.000 3.074 286 I HA 0.738 4.908 4.170 -0.000 0.000 0.310 286 I C -1.423 174.663 176.117 -0.052 0.000 1.153 286 I CA -1.451 59.840 61.300 -0.015 0.000 0.993 286 I CB 2.468 40.443 38.000 -0.042 0.000 1.237 286 I HN -0.072 nan 8.210 nan 0.000 0.443 287 V N 2.430 122.338 119.914 -0.010 0.000 2.588 287 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 287 V C -0.528 175.388 176.094 -0.296 0.000 1.042 287 V CA -0.405 61.760 62.300 -0.225 0.000 0.877 287 V CB 1.666 33.266 31.823 -0.373 0.000 0.996 287 V HN 0.786 nan 8.190 nan 0.000 0.425 288 Q N 3.192 122.827 119.800 -0.276 0.000 2.314 288 Q HA 0.554 4.894 4.340 -0.000 0.000 0.259 288 Q C -1.596 174.224 176.000 -0.300 0.000 0.951 288 Q CA -0.380 55.325 55.803 -0.164 0.000 0.909 288 Q CB 1.157 29.887 28.738 -0.014 0.000 1.236 288 Q HN 0.649 nan 8.270 nan 0.000 0.444 289 F N 2.037 122.018 119.950 0.052 0.000 2.404 289 F HA 0.366 4.893 4.527 -0.000 0.000 0.339 289 F C 0.361 176.130 175.800 -0.053 0.000 1.105 289 F CA -0.460 57.567 58.000 0.044 0.000 1.087 289 F CB 1.460 40.542 39.000 0.137 0.000 1.143 289 F HN 0.367 nan 8.300 nan 0.000 0.491 290 Q N 1.305 121.138 119.800 0.054 0.000 2.394 290 Q HA 0.804 5.144 4.340 -0.000 0.000 0.273 290 Q C -0.151 175.744 176.000 -0.174 0.000 1.089 290 Q CA -0.971 54.769 55.803 -0.106 0.000 0.812 290 Q CB 2.897 31.470 28.738 -0.275 0.000 1.353 290 Q HN 0.939 nan 8.270 nan 0.000 0.438 291 G N 0.656 109.378 108.800 -0.130 0.000 2.350 291 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.276 291 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.276 291 G C -1.577 173.353 174.900 0.051 0.000 1.313 291 G CA -0.882 44.153 45.100 -0.109 0.000 0.903 291 G HN 0.435 nan 8.290 nan 0.000 0.490 292 E N 0.460 120.683 120.200 0.038 0.000 2.360 292 E HA 0.317 4.667 4.350 -0.000 0.000 0.269 292 E C 1.855 178.470 176.600 0.024 0.000 1.022 292 E CA 0.518 56.942 56.400 0.041 0.000 0.887 292 E CB 1.267 30.982 29.700 0.024 0.000 0.990 292 E HN 0.636 nan 8.360 nan 0.000 0.426 293 S N 4.356 120.068 115.700 0.020 0.000 2.402 293 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 293 S C 1.287 175.900 174.600 0.023 0.000 1.021 293 S CA 0.764 58.977 58.200 0.021 0.000 0.974 293 S CB -0.007 63.203 63.200 0.017 0.000 0.800 293 S HN 0.488 nan 8.310 nan 0.000 0.484 294 N N 1.587 120.295 118.700 0.013 0.000 2.058 294 N HA -0.056 4.684 4.740 -0.000 0.000 0.191 294 N C 1.979 177.501 175.510 0.019 0.000 1.037 294 N CA 1.572 54.627 53.050 0.009 0.000 0.848 294 N CB -1.116 37.370 38.487 -0.002 0.000 1.021 294 N HN 0.456 nan 8.380 nan 0.000 0.422 295 C N 1.420 120.728 119.300 0.015 0.000 2.385 295 C HA -0.109 4.351 4.460 -0.000 0.000 0.275 295 C C 2.946 177.969 174.990 0.055 0.000 1.207 295 C CA 0.438 59.466 59.018 0.017 0.000 1.760 295 C CB -1.387 26.343 27.740 -0.016 0.000 2.051 295 C HN 0.414 nan 8.230 nan 0.000 0.467 296 L N 0.221 121.477 121.223 0.055 0.000 2.017 296 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 296 L C 2.672 179.613 176.870 0.118 0.000 1.073 296 L CA 1.659 56.560 54.840 0.101 0.000 0.745 296 L CB -0.527 41.576 42.059 0.074 0.000 0.894 296 L HN 0.407 nan 8.230 nan 0.000 0.432 297 K N -1.062 119.385 120.400 0.078 0.000 2.097 297 K HA -0.208 4.111 4.320 -0.000 0.000 0.206 297 K C 2.247 178.905 176.600 0.096 0.000 1.049 297 K CA 1.451 57.779 56.287 0.069 0.000 0.933 297 K CB -0.488 32.035 32.500 0.039 0.000 0.717 297 K HN 0.385 nan 8.250 nan 0.000 0.442 298 C N 0.638 119.997 119.300 0.099 0.000 2.413 298 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 298 C C 2.376 177.515 174.990 0.248 0.000 1.228 298 C CA 0.687 59.796 59.018 0.152 0.000 1.731 298 C CB -0.988 26.817 27.740 0.109 0.000 2.042 298 C HN 0.500 nan 8.230 nan 0.000 0.468 299 F N 2.036 121.990 119.950 0.007 0.000 2.095 299 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 299 F C 2.599 178.364 175.800 -0.059 0.000 1.104 299 F CA 2.266 60.228 58.000 -0.063 0.000 1.232 299 F CB -0.889 38.009 39.000 -0.171 0.000 0.987 299 F HN 0.274 nan 8.300 nan 0.000 0.475 300 R N -0.922 119.520 120.500 -0.097 0.000 2.091 300 R HA -0.292 4.048 4.340 -0.000 0.000 0.238 300 R C 2.422 178.682 176.300 -0.066 0.000 1.136 300 R CA 2.106 58.105 56.100 -0.168 0.000 0.959 300 R CB -1.208 29.062 30.300 -0.050 0.000 0.856 300 R HN 0.482 nan 8.270 nan 0.000 0.437 301 Y N 0.929 121.185 120.300 -0.073 0.000 2.274 301 Y HA -0.190 4.359 4.550 -0.000 0.000 0.290 301 Y C 2.314 178.192 175.900 -0.037 0.000 1.145 301 Y CA 1.930 60.010 58.100 -0.033 0.000 1.203 301 Y CB -0.177 38.279 38.460 -0.007 0.000 0.984 301 Y HN 0.035 nan 8.280 nan 0.000 0.533 302 R N 0.959 121.390 120.500 -0.114 0.000 2.090 302 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 302 R C 1.615 177.820 176.300 -0.158 0.000 1.110 302 R CA 1.590 57.591 56.100 -0.164 0.000 0.973 302 R CB -0.873 29.444 30.300 0.028 0.000 0.869 302 R HN 0.514 nan 8.270 nan 0.000 0.440 303 L N 1.293 122.386 121.223 -0.216 0.000 2.786 303 L HA -0.054 4.285 4.340 -0.000 0.000 0.250 303 L C 0.891 177.839 176.870 0.131 0.000 1.151 303 L CA 0.880 55.675 54.840 -0.075 0.000 0.910 303 L CB -0.870 40.949 42.059 -0.401 0.000 1.082 303 L HN 0.345 nan 8.230 nan 0.000 0.433 304 D N 0.581 120.862 120.400 -0.199 0.000 6.856 304 D HA -0.330 4.310 4.640 -0.000 0.000 0.213 304 D C 1.771 177.945 176.300 -0.210 0.000 2.089 304 D CA 2.129 55.973 54.000 -0.260 0.000 0.396 304 D CB 0.168 40.687 40.800 -0.468 0.000 0.294 304 D HN 0.229 nan 8.370 nan 0.000 1.175 305 K N -2.406 117.842 120.400 -0.253 0.000 2.464 305 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 305 K C 0.610 176.884 176.600 -0.544 0.000 1.186 305 K CA 0.207 56.243 56.287 -0.420 0.000 0.990 305 K CB 0.627 32.762 32.500 -0.608 0.000 1.003 305 K HN 0.414 nan 8.250 nan 0.000 0.562 306 H N -0.071 118.970 119.070 -0.049 0.000 2.649 306 H HA 0.303 4.859 4.556 -0.000 0.000 0.258 306 H C 1.240 176.399 175.328 -0.282 0.000 1.165 306 H CA -0.206 55.740 56.048 -0.171 0.000 1.006 306 H CB 0.852 30.559 29.762 -0.092 0.000 1.743 306 H HN -0.014 nan 8.280 nan 0.000 0.609 307 R N 0.711 121.086 120.500 -0.208 0.000 2.091 307 R HA -0.119 4.220 4.340 -0.000 0.000 0.238 307 R C 2.037 178.017 176.300 -0.533 0.000 1.136 307 R CA 1.435 57.230 56.100 -0.508 0.000 0.959 307 R CB -0.179 29.978 30.300 -0.238 0.000 0.856 307 R HN 0.548 nan 8.270 nan 0.000 0.437 308 H N -0.038 118.934 119.070 -0.164 0.000 2.518 308 H HA -0.077 4.479 4.556 -0.000 0.000 0.292 308 H C 1.634 176.974 175.328 0.020 0.000 1.068 308 H CA 0.845 56.852 56.048 -0.068 0.000 1.275 308 H CB -0.290 29.464 29.762 -0.014 0.000 1.375 308 H HN 0.249 nan 8.280 nan 0.000 0.563 309 L N -0.001 121.030 121.223 -0.319 0.000 2.567 309 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 309 L C 0.080 177.224 176.870 0.457 0.000 1.119 309 L CA -0.018 54.897 54.840 0.125 0.000 0.871 309 L CB 0.043 42.187 42.059 0.141 0.000 1.036 309 L HN 0.160 nan 8.230 nan 0.000 0.459 310 F N -4.646 115.404 119.950 0.167 0.000 2.715 310 F HA 0.495 5.022 4.527 -0.000 0.000 0.318 310 F C 0.204 175.902 175.800 -0.171 0.000 1.141 310 F CA -1.171 56.807 58.000 -0.038 0.000 0.950 310 F CB 0.745 39.576 39.000 -0.281 0.000 1.374 310 F HN -0.336 nan 8.300 nan 0.000 0.477 311 D N 0.538 120.822 120.400 -0.192 0.000 2.634 311 D HA 0.301 4.940 4.640 -0.000 0.000 0.262 311 D C 0.041 176.311 176.300 -0.051 0.000 1.354 311 D CA 0.953 54.771 54.000 -0.303 0.000 1.028 311 D CB 0.148 40.575 40.800 -0.621 0.000 1.061 311 D HN 0.462 nan 8.370 nan 0.000 0.387 312 L N 0.600 121.804 121.223 -0.032 0.000 2.358 312 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 312 L C -0.238 176.654 176.870 0.037 0.000 1.032 312 L CA -0.936 53.923 54.840 0.031 0.000 0.805 312 L CB 2.216 44.252 42.059 -0.039 0.000 1.253 312 L HN 0.176 nan 8.230 nan 0.000 0.452 313 I N 0.289 120.881 120.570 0.036 0.000 2.656 313 I HA 0.314 4.483 4.170 -0.000 0.000 0.292 313 I C -0.061 176.053 176.117 -0.006 0.000 1.144 313 I CA -0.083 61.182 61.300 -0.059 0.000 1.038 313 I CB 2.239 40.149 38.000 -0.150 0.000 1.244 313 I HN 0.763 nan 8.210 nan 0.000 0.420 314 S N 4.179 119.892 115.700 0.021 0.000 2.669 314 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 314 S C 0.232 174.887 174.600 0.091 0.000 1.225 314 S CA -0.304 57.929 58.200 0.057 0.000 0.991 314 S CB 1.348 64.611 63.200 0.104 0.000 0.987 314 S HN 0.759 nan 8.310 nan 0.000 0.552 315 S N 0.755 116.511 115.700 0.093 0.000 2.598 315 S HA 0.334 4.804 4.470 -0.000 0.000 0.256 315 S C 0.436 175.163 174.600 0.212 0.000 1.350 315 S CA -0.204 58.065 58.200 0.115 0.000 0.984 315 S CB -0.634 62.617 63.200 0.085 0.000 0.930 315 S HN 1.197 nan 8.310 nan 0.000 0.577 316 T N 0.314 114.967 114.554 0.164 0.000 2.869 316 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 316 T C -0.036 174.794 174.700 0.217 0.000 0.987 316 T CA -0.867 61.322 62.100 0.147 0.000 1.109 316 T CB -0.026 68.890 68.868 0.080 0.000 0.932 316 T HN 0.873 nan 8.240 nan 0.000 0.518 317 W N 3.156 124.452 121.300 -0.005 0.000 3.098 317 W HA 0.672 5.332 4.660 -0.000 0.000 0.367 317 W C -0.794 175.696 176.519 -0.050 0.000 1.163 317 W CA -1.030 56.265 57.345 -0.082 0.000 1.113 317 W CB 0.634 29.964 29.460 -0.216 0.000 1.501 317 W HN 1.005 nan 8.180 nan 0.000 0.598 318 H N -2.580 116.453 119.070 -0.062 0.000 2.967 318 H HA 0.319 4.875 4.556 -0.000 0.000 0.318 318 H C -2.050 173.179 175.328 -0.165 0.000 1.375 318 H CA -1.135 54.731 56.048 -0.303 0.000 1.132 318 H CB 0.610 30.293 29.762 -0.132 0.000 1.848 318 H HN 0.558 nan 8.280 nan 0.000 0.524 319 W N 0.847 122.208 121.300 0.101 0.000 2.335 319 W HA 0.606 5.265 4.660 -0.000 0.000 0.306 319 W C 0.086 176.680 176.519 0.125 0.000 1.216 319 W CA -0.594 56.799 57.345 0.079 0.000 1.237 319 W CB 1.259 30.712 29.460 -0.013 0.000 1.243 319 W HN 0.760 nan 8.180 nan 0.000 0.493 320 A N 3.582 126.575 122.820 0.289 0.000 3.218 320 A HA 0.557 4.876 4.320 -0.000 0.000 0.321 320 A C 0.049 177.738 177.584 0.175 0.000 1.012 320 A CA -0.333 51.834 52.037 0.217 0.000 0.948 320 A CB -0.427 18.601 19.000 0.048 0.000 1.050 320 A HN 0.450 nan 8.150 nan 0.000 0.492 321 S N -0.790 115.013 115.700 0.171 0.000 2.921 321 S HA 0.728 5.198 4.470 -0.000 0.000 0.315 321 S C -1.781 172.866 174.600 0.078 0.000 1.087 321 S CA -0.895 57.370 58.200 0.109 0.000 0.877 321 S CB -0.012 63.234 63.200 0.076 0.000 1.340 321 S HN 0.032 nan 8.310 nan 0.000 0.622 322 P HA -0.069 nan 4.420 nan 0.000 0.216 322 P C -0.212 177.094 177.300 0.011 0.000 1.157 322 P CA 1.251 64.366 63.100 0.024 0.000 0.880 322 P CB -0.105 31.605 31.700 0.017 0.000 0.791 323 K N -0.190 120.212 120.400 0.003 0.000 2.416 323 K HA 0.240 4.559 4.320 -0.000 0.000 0.283 323 K C 1.081 177.658 176.600 -0.039 0.000 1.037 323 K CA -0.074 56.196 56.287 -0.028 0.000 0.995 323 K CB 0.876 33.348 32.500 -0.046 0.000 0.938 323 K HN 0.005 nan 8.250 nan 0.000 0.475 324 A N 6.685 129.471 122.820 -0.057 0.000 2.213 324 A HA -0.065 4.254 4.320 -0.000 0.000 0.192 324 A C -0.890 176.618 177.584 -0.127 0.000 1.296 324 A CA 0.683 52.685 52.037 -0.059 0.000 0.703 324 A CB -1.343 17.632 19.000 -0.043 0.000 0.941 324 A HN 0.580 nan 8.150 nan 0.000 0.517 325 P HA 0.113 nan 4.420 nan 0.000 0.241 325 P C -0.455 176.873 177.300 0.046 0.000 1.191 325 P CA 1.400 64.452 63.100 -0.079 0.000 0.771 325 P CB -0.206 31.450 31.700 -0.072 0.000 0.929 326 H N -3.286 115.806 119.070 0.036 0.000 3.037 326 H HA 0.432 4.988 4.556 -0.000 0.000 0.336 326 H C 0.070 175.367 175.328 -0.052 0.000 1.323 326 H CA -1.111 54.923 56.048 -0.023 0.000 1.159 326 H CB 0.410 30.194 29.762 0.035 0.000 1.882 326 H HN -0.274 nan 8.280 nan 0.000 0.535 327 K N -0.338 120.008 120.400 -0.091 0.000 2.437 327 K HA 0.189 4.508 4.320 -0.000 0.000 0.198 327 K C -0.340 176.187 176.600 -0.122 0.000 1.024 327 K CA -0.287 55.915 56.287 -0.141 0.000 1.148 327 K CB 0.081 32.469 32.500 -0.186 0.000 0.860 327 K HN 0.441 nan 8.250 nan 0.000 0.515 328 H N 1.435 120.703 119.070 0.329 0.000 2.562 328 H HA 0.325 4.881 4.556 -0.000 0.000 0.352 328 H C 0.305 175.677 175.328 0.073 0.000 1.125 328 H CA -0.517 55.626 56.048 0.159 0.000 1.379 328 H CB 1.171 30.976 29.762 0.072 0.000 1.464 328 H HN 0.306 nan 8.280 nan 0.000 0.563 329 A N 3.099 125.983 122.820 0.106 0.000 2.386 329 A HA 0.480 4.799 4.320 -0.000 0.000 0.246 329 A C 0.226 177.754 177.584 -0.095 0.000 1.089 329 A CA -0.073 51.961 52.037 -0.005 0.000 0.790 329 A CB 0.154 19.155 19.000 0.002 0.000 1.042 329 A HN 0.666 nan 8.150 nan 0.000 0.497 330 I N -0.402 119.964 120.570 -0.339 0.000 2.802 330 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 330 I C -1.209 174.662 176.117 -0.411 0.000 1.176 330 I CA -0.756 60.238 61.300 -0.511 0.000 1.025 330 I CB 2.423 39.676 38.000 -1.245 0.000 1.243 330 I HN 0.315 nan 8.210 nan 0.000 0.424 331 V N 2.670 122.541 119.914 -0.072 0.000 2.638 331 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 331 V C -0.365 175.887 176.094 0.263 0.000 1.052 331 V CA -0.482 61.915 62.300 0.162 0.000 0.885 331 V CB 2.350 34.280 31.823 0.177 0.000 0.999 331 V HN 0.778 nan 8.190 nan 0.000 0.424 332 T N 4.306 119.065 114.554 0.341 0.000 2.771 332 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 332 T C -0.288 174.437 174.700 0.043 0.000 0.954 332 T CA -0.361 61.865 62.100 0.210 0.000 1.045 332 T CB 1.363 70.366 68.868 0.225 0.000 0.917 332 T HN 0.371 nan 8.240 nan 0.000 0.484 333 V N 3.823 123.706 119.914 -0.051 0.000 2.448 333 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 333 V C 0.644 176.478 176.094 -0.434 0.000 1.025 333 V CA -0.998 61.120 62.300 -0.303 0.000 0.859 333 V CB 1.630 33.200 31.823 -0.423 0.000 0.988 333 V HN 1.081 nan 8.190 nan 0.000 0.431 334 T N 1.895 116.163 114.554 -0.477 0.000 2.929 334 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 334 T C -0.943 173.322 174.700 -0.725 0.000 1.014 334 T CA -0.396 61.454 62.100 -0.417 0.000 1.051 334 T CB 1.339 70.087 68.868 -0.201 0.000 1.028 334 T HN 0.382 nan 8.240 nan 0.000 0.485 335 Y N -0.528 119.700 120.300 -0.120 0.000 2.602 335 Y HA 0.444 4.994 4.550 -0.000 0.000 0.342 335 Y C 1.541 177.373 175.900 -0.114 0.000 1.029 335 Y CA -1.128 56.905 58.100 -0.113 0.000 1.080 335 Y CB 1.502 39.917 38.460 -0.075 0.000 1.284 335 Y HN 0.717 nan 8.280 nan 0.000 0.485 336 H N -0.110 119.080 119.070 0.200 0.000 2.512 336 H HA 0.121 4.677 4.556 -0.000 0.000 0.279 336 H C 0.070 175.478 175.328 0.133 0.000 0.999 336 H CA 1.118 57.245 56.048 0.131 0.000 1.283 336 H CB 0.425 30.247 29.762 0.101 0.000 1.421 336 H HN 0.532 nan 8.280 nan 0.000 0.554 337 S N -1.435 114.418 115.700 0.254 0.000 2.611 337 S HA 0.192 4.662 4.470 -0.000 0.000 0.268 337 S C 0.484 175.158 174.600 0.124 0.000 1.156 337 S CA -0.903 57.405 58.200 0.181 0.000 0.817 337 S CB 2.197 65.489 63.200 0.152 0.000 1.122 337 S HN 0.046 nan 8.310 nan 0.000 0.466 338 E N 0.630 120.894 120.200 0.106 0.000 2.153 338 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 338 E C 1.696 178.301 176.600 0.008 0.000 0.988 338 E CA 1.391 57.813 56.400 0.037 0.000 0.811 338 E CB -0.067 29.683 29.700 0.083 0.000 0.746 338 E HN 0.758 nan 8.360 nan 0.000 0.466 339 E N 0.956 121.185 120.200 0.049 0.000 2.031 339 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 339 E C 2.181 178.811 176.600 0.049 0.000 0.994 339 E CA 1.135 57.562 56.400 0.046 0.000 0.800 339 E CB 0.007 29.743 29.700 0.061 0.000 0.752 339 E HN 0.178 nan 8.360 nan 0.000 0.447 340 Q N 0.406 120.263 119.800 0.095 0.000 2.133 340 Q HA -0.286 4.053 4.340 -0.000 0.000 0.208 340 Q C 2.322 178.352 176.000 0.050 0.000 0.991 340 Q CA 2.046 57.938 55.803 0.148 0.000 0.867 340 Q CB -0.131 28.768 28.738 0.268 0.000 0.911 340 Q HN 0.169 nan 8.270 nan 0.000 0.417 341 R N -0.294 120.077 120.500 -0.215 0.000 2.075 341 R HA -0.201 4.138 4.340 -0.000 0.000 0.232 341 R C 2.299 178.414 176.300 -0.309 0.000 1.126 341 R CA 1.668 57.313 56.100 -0.758 0.000 0.963 341 R CB -0.090 29.639 30.300 -0.952 0.000 0.858 341 R HN 0.148 nan 8.270 nan 0.000 0.435 342 Q N 0.939 120.656 119.800 -0.139 0.000 2.002 342 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 342 Q C 1.965 177.980 176.000 0.026 0.000 0.988 342 Q CA 2.133 57.912 55.803 -0.041 0.000 0.843 342 Q CB -0.302 28.427 28.738 -0.014 0.000 0.908 342 Q HN 0.409 nan 8.270 nan 0.000 0.420 343 Q N -1.000 118.832 119.800 0.053 0.000 2.082 343 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 343 Q C 1.931 178.006 176.000 0.125 0.000 1.002 343 Q CA 2.234 58.092 55.803 0.092 0.000 0.868 343 Q CB -0.484 28.326 28.738 0.120 0.000 0.931 343 Q HN 0.514 nan 8.270 nan 0.000 0.414 344 F N 0.523 120.474 119.950 0.001 0.000 2.069 344 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 344 F C 1.813 177.599 175.800 -0.025 0.000 1.113 344 F CA 1.430 59.443 58.000 0.023 0.000 1.214 344 F CB -0.110 38.968 39.000 0.129 0.000 0.978 344 F HN 0.028 nan 8.300 nan 0.000 0.474 345 L N 0.328 121.765 121.223 0.357 0.000 2.131 345 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 345 L C 1.895 178.791 176.870 0.044 0.000 1.092 345 L CA 1.715 56.675 54.840 0.200 0.000 0.759 345 L CB -0.870 41.252 42.059 0.104 0.000 0.903 345 L HN 0.309 nan 8.230 nan 0.000 0.435 346 N N -1.080 117.638 118.700 0.030 0.000 2.309 346 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 346 N C 1.581 177.073 175.510 -0.030 0.000 1.018 346 N CA 0.706 53.759 53.050 0.005 0.000 0.876 346 N CB 0.277 38.775 38.487 0.019 0.000 0.972 346 N HN 0.109 nan 8.380 nan 0.000 0.434 347 V N 0.180 120.047 119.914 -0.080 0.000 3.212 347 V HA 0.093 4.213 4.120 -0.000 0.000 0.244 347 V C 0.504 176.462 176.094 -0.227 0.000 1.151 347 V CA 0.365 62.598 62.300 -0.111 0.000 1.119 347 V CB 0.760 32.535 31.823 -0.081 0.000 0.838 347 V HN -0.065 nan 8.190 nan 0.000 0.470 348 V N 2.014 121.683 119.914 -0.408 0.000 2.432 348 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 348 V C 0.147 176.096 176.094 -0.242 0.000 1.043 348 V CA -0.697 61.267 62.300 -0.560 0.000 0.925 348 V CB 1.042 32.187 31.823 -1.130 0.000 0.985 348 V HN 0.374 nan 8.190 nan 0.000 0.466 349 K N 5.780 126.095 120.400 -0.142 0.000 2.316 349 K HA 0.442 4.762 4.320 -0.000 0.000 0.289 349 K C -0.540 176.011 176.600 -0.083 0.000 1.070 349 K CA -0.065 56.179 56.287 -0.072 0.000 0.928 349 K CB 0.731 33.211 32.500 -0.034 0.000 1.039 349 K HN 0.544 nan 8.250 nan 0.000 0.480 350 I N 5.783 126.267 120.570 -0.144 0.000 2.396 350 I HA 0.115 4.284 4.170 -0.000 0.000 0.289 350 I C -1.846 174.072 176.117 -0.331 0.000 1.056 350 I CA -2.207 58.884 61.300 -0.349 0.000 1.365 350 I CB 0.462 38.347 38.000 -0.191 0.000 1.407 350 I HN 0.308 nan 8.210 nan 0.000 0.509 351 P HA 0.040 nan 4.420 nan 0.000 0.268 351 P C -1.882 175.295 177.300 -0.206 0.000 1.208 351 P CA -0.871 62.060 63.100 -0.283 0.000 0.777 351 P CB -0.012 31.500 31.700 -0.313 0.000 0.875 352 P HA -0.137 nan 4.420 nan 0.000 0.217 352 P C 0.931 178.180 177.300 -0.085 0.000 1.151 352 P CA 1.636 64.685 63.100 -0.084 0.000 0.828 352 P CB -0.570 31.096 31.700 -0.057 0.000 0.788 353 T N -2.096 112.402 114.554 -0.093 0.000 3.098 353 T HA 0.047 4.396 4.350 -0.000 0.000 0.266 353 T C 1.003 175.634 174.700 -0.116 0.000 1.145 353 T CA 0.507 62.556 62.100 -0.086 0.000 1.092 353 T CB -0.668 68.158 68.868 -0.070 0.000 0.908 353 T HN 0.070 nan 8.240 nan 0.000 0.526 354 I N 1.400 121.886 120.570 -0.140 0.000 2.378 354 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 354 I C 0.327 176.410 176.117 -0.057 0.000 0.992 354 I CA -0.906 60.315 61.300 -0.133 0.000 1.154 354 I CB 1.719 39.571 38.000 -0.245 0.000 1.315 354 I HN -0.116 nan 8.210 nan 0.000 0.448 355 R N 4.918 125.381 120.500 -0.063 0.000 2.573 355 R HA 0.527 4.867 4.340 -0.000 0.000 0.272 355 R C -0.746 175.605 176.300 0.084 0.000 1.009 355 R CA -0.742 55.341 56.100 -0.029 0.000 1.059 355 R CB 1.569 31.768 30.300 -0.169 0.000 1.112 355 R HN 0.650 nan 8.270 nan 0.000 0.517 356 H N -0.229 118.791 119.070 -0.082 0.000 2.928 356 H HA 0.538 5.094 4.556 -0.000 0.000 0.371 356 H C -1.349 173.862 175.328 -0.195 0.000 1.186 356 H CA -1.024 54.897 56.048 -0.212 0.000 1.134 356 H CB 1.918 31.477 29.762 -0.338 0.000 1.824 356 H HN 0.389 nan 8.280 nan 0.000 0.554 357 K N 2.025 122.264 120.400 -0.269 0.000 2.464 357 K HA 0.429 4.749 4.320 -0.000 0.000 0.253 357 K C -0.627 175.873 176.600 -0.166 0.000 0.933 357 K CA -0.709 55.439 56.287 -0.232 0.000 0.801 357 K CB 2.941 35.358 32.500 -0.139 0.000 1.271 357 K HN 0.360 nan 8.250 nan 0.000 0.430 358 L N 1.823 122.962 121.223 -0.140 0.000 2.334 358 L HA 0.671 5.011 4.340 -0.000 0.000 0.277 358 L C 0.602 177.392 176.870 -0.134 0.000 1.075 358 L CA -0.265 54.484 54.840 -0.151 0.000 0.804 358 L CB 1.202 43.174 42.059 -0.145 0.000 1.174 358 L HN 0.911 nan 8.230 nan 0.000 0.438 359 G N 1.525 110.203 108.800 -0.202 0.000 2.731 359 G HA2 0.664 4.624 3.960 -0.000 0.000 0.309 359 G HA3 0.664 4.624 3.960 -0.000 0.000 0.309 359 G C -1.859 172.813 174.900 -0.380 0.000 1.273 359 G CA -0.397 44.619 45.100 -0.140 0.000 0.798 359 G HN 0.287 nan 8.290 nan 0.000 0.509 360 F N -0.004 119.968 119.950 0.036 0.000 2.613 360 F HA 0.787 5.314 4.527 -0.000 0.000 0.314 360 F C 0.321 176.138 175.800 0.028 0.000 1.075 360 F CA -0.834 57.186 58.000 0.033 0.000 0.945 360 F CB 2.632 41.648 39.000 0.028 0.000 1.310 360 F HN 0.634 nan 8.300 nan 0.000 0.467 361 M N -0.346 119.378 119.600 0.207 0.000 2.550 361 M HA 0.636 5.116 4.480 -0.000 0.000 0.292 361 M C -1.255 175.079 176.300 0.057 0.000 1.221 361 M CA -0.819 54.541 55.300 0.099 0.000 0.873 361 M CB 2.144 34.765 32.600 0.035 0.000 1.727 361 M HN 0.386 nan 8.290 nan 0.000 0.459 362 S N 2.583 118.264 115.700 -0.032 0.000 2.575 362 S HA 0.021 4.491 4.470 -0.000 0.000 0.295 362 S C 0.939 175.432 174.600 -0.178 0.000 1.267 362 S CA -0.244 57.882 58.200 -0.124 0.000 1.074 362 S CB 0.528 63.536 63.200 -0.320 0.000 0.829 362 S HN 0.892 nan 8.310 nan 0.000 0.497 363 M N 3.275 122.850 119.600 -0.042 0.000 2.143 363 M HA -0.262 4.217 4.480 -0.000 0.000 0.258 363 M C 1.932 178.218 176.300 -0.025 0.000 1.071 363 M CA 2.102 57.406 55.300 0.006 0.000 1.088 363 M CB -0.342 32.308 32.600 0.082 0.000 1.360 363 M HN 0.978 nan 8.290 nan 0.000 0.404 364 H N -1.060 118.026 119.070 0.026 0.000 2.546 364 H HA 0.066 4.622 4.556 -0.000 0.000 0.277 364 H C 1.618 176.950 175.328 0.007 0.000 1.004 364 H CA 0.953 57.011 56.048 0.016 0.000 1.231 364 H CB -0.762 29.008 29.762 0.013 0.000 1.382 364 H HN 0.431 nan 8.280 nan 0.000 0.580 365 L N -0.056 120.956 121.223 -0.351 0.000 2.275 365 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 365 L C 0.511 177.325 176.870 -0.094 0.000 1.119 365 L CA -0.075 54.645 54.840 -0.200 0.000 0.790 365 L CB -0.249 41.669 42.059 -0.235 0.000 0.919 365 L HN 0.212 nan 8.230 nan 0.000 0.443 366 L N 0.000 121.181 121.223 -0.069 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 366 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502