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 1r8h_1_B 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 0.000 174.630 174.600 0.050 0.000 1.055 281 S CA 0.000 58.227 58.200 0.045 0.000 1.107 281 S CB 0.000 63.206 63.200 0.010 0.000 0.593 282 S N 1.430 117.148 115.700 0.030 0.000 2.522 282 S HA 0.534 5.004 4.470 -0.000 0.000 0.227 282 S C 0.713 175.353 174.600 0.068 0.000 0.986 282 S CA 0.341 58.566 58.200 0.042 0.000 0.929 282 S CB -0.627 62.583 63.200 0.017 0.000 0.769 282 S HN 1.423 nan 8.310 nan 0.000 0.529 283 A N 1.234 124.094 122.820 0.066 0.000 2.304 283 A HA 0.659 4.979 4.320 -0.000 0.000 0.323 283 A C -0.115 177.644 177.584 0.290 0.000 1.195 283 A CA -0.555 51.567 52.037 0.141 0.000 0.826 283 A CB 0.954 19.945 19.000 -0.015 0.000 1.184 283 A HN 0.230 nan 8.150 nan 0.000 0.496 284 T N 5.210 119.955 114.554 0.317 0.000 2.767 284 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 284 T C -2.627 172.228 174.700 0.258 0.000 0.963 284 T CA -0.886 61.378 62.100 0.273 0.000 1.019 284 T CB 0.982 69.945 68.868 0.160 0.000 0.923 284 T HN 0.467 nan 8.240 nan 0.000 0.468 285 P HA 0.345 nan 4.420 nan 0.000 0.276 285 P C -0.505 176.745 177.300 -0.083 0.000 1.230 285 P CA -0.399 62.469 63.100 -0.388 0.000 0.776 285 P CB 0.296 31.830 31.700 -0.276 0.000 0.888 286 I N -0.681 119.772 120.570 -0.195 0.000 2.934 286 I HA 0.718 4.888 4.170 -0.000 0.000 0.306 286 I C -1.319 174.760 176.117 -0.063 0.000 1.110 286 I CA -1.493 59.804 61.300 -0.005 0.000 1.019 286 I CB 2.527 40.518 38.000 -0.015 0.000 1.227 286 I HN -0.071 nan 8.210 nan 0.000 0.434 287 V N 3.105 123.014 119.914 -0.008 0.000 2.487 287 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 287 V C -0.462 175.428 176.094 -0.340 0.000 1.028 287 V CA -0.404 61.748 62.300 -0.246 0.000 0.860 287 V CB 1.551 33.138 31.823 -0.393 0.000 0.991 287 V HN 0.837 nan 8.190 nan 0.000 0.427 288 Q N 3.696 123.295 119.800 -0.334 0.000 2.307 288 Q HA 0.590 4.929 4.340 -0.000 0.000 0.262 288 Q C -1.758 174.021 176.000 -0.368 0.000 0.961 288 Q CA -0.453 55.220 55.803 -0.216 0.000 0.882 288 Q CB 1.332 30.049 28.738 -0.035 0.000 1.264 288 Q HN 0.630 nan 8.270 nan 0.000 0.446 289 F N 1.879 121.834 119.950 0.008 0.000 2.422 289 F HA 0.431 4.957 4.527 -0.000 0.000 0.333 289 F C 0.249 175.969 175.800 -0.133 0.000 1.095 289 F CA -0.494 57.496 58.000 -0.017 0.000 1.038 289 F CB 1.820 40.858 39.000 0.062 0.000 1.156 289 F HN 0.431 nan 8.300 nan 0.000 0.483 290 Q N 1.091 120.880 119.800 -0.018 0.000 2.331 290 Q HA 0.726 5.066 4.340 -0.000 0.000 0.272 290 Q C -0.376 175.467 176.000 -0.263 0.000 1.062 290 Q CA -0.894 54.776 55.803 -0.223 0.000 0.806 290 Q CB 2.957 31.436 28.738 -0.432 0.000 1.312 290 Q HN 0.950 nan 8.270 nan 0.000 0.431 291 G N 0.913 109.589 108.800 -0.206 0.000 2.333 291 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.288 291 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.288 291 G C -1.613 173.295 174.900 0.013 0.000 1.286 291 G CA -0.810 44.220 45.100 -0.117 0.000 0.865 291 G HN 0.428 nan 8.290 nan 0.000 0.506 292 E N 0.442 120.647 120.200 0.009 0.000 2.384 292 E HA 0.277 4.627 4.350 -0.000 0.000 0.266 292 E C 1.832 178.415 176.600 -0.028 0.000 1.012 292 E CA 0.520 56.919 56.400 -0.001 0.000 0.901 292 E CB 1.246 30.941 29.700 -0.009 0.000 0.967 292 E HN 0.614 nan 8.360 nan 0.000 0.435 293 S N 4.435 120.117 115.700 -0.030 0.000 2.382 293 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 293 S C 1.279 175.850 174.600 -0.049 0.000 1.027 293 S CA 0.881 59.059 58.200 -0.037 0.000 0.991 293 S CB -0.044 63.139 63.200 -0.028 0.000 0.823 293 S HN 0.529 nan 8.310 nan 0.000 0.469 294 N N 1.206 119.881 118.700 -0.042 0.000 2.188 294 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 294 N C 1.800 177.276 175.510 -0.056 0.000 1.018 294 N CA 1.345 54.366 53.050 -0.048 0.000 0.858 294 N CB -0.799 37.672 38.487 -0.028 0.000 0.989 294 N HN 0.477 nan 8.380 nan 0.000 0.426 295 C N 0.972 120.242 119.300 -0.050 0.000 2.425 295 C HA 0.010 4.469 4.460 -0.000 0.000 0.277 295 C C 2.836 177.793 174.990 -0.055 0.000 1.280 295 C CA 0.203 59.187 59.018 -0.057 0.000 1.744 295 C CB -1.206 26.491 27.740 -0.071 0.000 1.989 295 C HN 0.400 nan 8.230 nan 0.000 0.491 296 L N 0.316 121.505 121.223 -0.057 0.000 2.072 296 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 296 L C 2.589 179.417 176.870 -0.069 0.000 1.079 296 L CA 1.458 56.281 54.840 -0.028 0.000 0.752 296 L CB -0.511 41.529 42.059 -0.032 0.000 0.906 296 L HN 0.325 nan 8.230 nan 0.000 0.436 297 K N -0.799 119.509 120.400 -0.153 0.000 2.057 297 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 297 K C 2.283 178.590 176.600 -0.489 0.000 1.049 297 K CA 1.582 57.656 56.287 -0.354 0.000 0.931 297 K CB -0.477 31.819 32.500 -0.341 0.000 0.714 297 K HN 0.351 nan 8.250 nan 0.000 0.440 298 C N 0.373 119.542 119.300 -0.219 0.000 2.429 298 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 298 C C 2.359 177.360 174.990 0.018 0.000 1.262 298 C CA 0.518 59.494 59.018 -0.070 0.000 1.733 298 C CB -1.020 26.721 27.740 0.001 0.000 2.010 298 C HN 0.501 nan 8.230 nan 0.000 0.483 299 F N 2.100 121.944 119.950 -0.176 0.000 2.102 299 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 299 F C 2.574 178.265 175.800 -0.183 0.000 1.105 299 F CA 2.218 60.102 58.000 -0.192 0.000 1.239 299 F CB -0.913 37.919 39.000 -0.281 0.000 0.991 299 F HN 0.253 nan 8.300 nan 0.000 0.474 300 R N -1.111 119.240 120.500 -0.247 0.000 2.091 300 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 300 R C 2.215 178.470 176.300 -0.074 0.000 1.136 300 R CA 1.929 57.852 56.100 -0.294 0.000 0.959 300 R CB -0.766 29.394 30.300 -0.233 0.000 0.856 300 R HN 0.270 nan 8.270 nan 0.000 0.437 301 Y N 0.501 120.753 120.300 -0.079 0.000 2.200 301 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 301 Y C 2.466 178.340 175.900 -0.043 0.000 1.137 301 Y CA 1.437 59.514 58.100 -0.039 0.000 1.163 301 Y CB -0.769 37.683 38.460 -0.013 0.000 0.988 301 Y HN 0.126 nan 8.280 nan 0.000 0.518 302 R N 0.899 121.461 120.500 0.104 0.000 2.081 302 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 302 R C 1.532 177.853 176.300 0.036 0.000 1.131 302 R CA 1.092 57.225 56.100 0.056 0.000 0.960 302 R CB -0.921 29.420 30.300 0.069 0.000 0.856 302 R HN 0.325 nan 8.270 nan 0.000 0.436 303 L N 1.820 122.965 121.223 -0.130 0.000 2.955 303 L HA -0.136 4.204 4.340 -0.000 0.000 0.260 303 L C 0.930 177.935 176.870 0.226 0.000 1.146 303 L CA 0.910 55.718 54.840 -0.055 0.000 0.905 303 L CB -1.061 40.716 42.059 -0.470 0.000 1.136 303 L HN 0.438 nan 8.230 nan 0.000 0.438 304 D N 0.746 121.172 120.400 0.043 0.000 7.152 304 D HA -0.325 4.315 4.640 -0.000 0.000 0.224 304 D C 1.747 178.015 176.300 -0.054 0.000 2.106 304 D CA 2.112 56.107 54.000 -0.009 0.000 0.383 304 D CB 0.146 40.942 40.800 -0.006 0.000 0.276 304 D HN 0.223 nan 8.370 nan 0.000 1.165 305 K N -1.882 118.467 120.400 -0.086 0.000 2.391 305 K HA 0.132 4.452 4.320 -0.000 0.000 0.197 305 K C 0.569 176.857 176.600 -0.521 0.000 1.087 305 K CA 0.347 56.445 56.287 -0.316 0.000 1.012 305 K CB 0.524 32.776 32.500 -0.413 0.000 0.925 305 K HN 0.500 nan 8.250 nan 0.000 0.547 306 H N -0.346 118.737 119.070 0.021 0.000 2.750 306 H HA 0.202 4.758 4.556 -0.000 0.000 0.239 306 H C 1.217 176.597 175.328 0.087 0.000 1.210 306 H CA -0.129 55.955 56.048 0.061 0.000 0.936 306 H CB 0.859 30.642 29.762 0.035 0.000 2.074 306 H HN 0.038 nan 8.280 nan 0.000 0.622 307 R N 0.814 121.279 120.500 -0.057 0.000 2.127 307 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 307 R C 0.424 176.267 176.300 -0.761 0.000 1.134 307 R CA 1.574 57.387 56.100 -0.479 0.000 0.975 307 R CB 0.036 29.982 30.300 -0.589 0.000 0.865 307 R HN 0.375 nan 8.270 nan 0.000 0.447 308 H N -0.853 118.152 119.070 -0.108 0.000 2.526 308 H HA 0.149 4.705 4.556 -0.000 0.000 0.274 308 H C 0.867 176.218 175.328 0.039 0.000 0.999 308 H CA 0.043 56.046 56.048 -0.075 0.000 1.157 308 H CB 0.466 30.218 29.762 -0.018 0.000 1.407 308 H HN 0.141 nan 8.280 nan 0.000 0.568 309 L N 0.410 121.752 121.223 0.198 0.000 2.607 309 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 309 L C -0.461 176.768 176.870 0.598 0.000 1.123 309 L CA -0.188 54.906 54.840 0.424 0.000 0.890 309 L CB 0.119 42.486 42.059 0.513 0.000 1.103 309 L HN 0.207 nan 8.230 nan 0.000 0.468 310 F N -4.675 115.359 119.950 0.140 0.000 2.715 310 F HA 0.554 5.081 4.527 -0.000 0.000 0.318 310 F C 0.089 175.691 175.800 -0.329 0.000 1.141 310 F CA -1.079 56.772 58.000 -0.248 0.000 0.950 310 F CB 0.913 39.639 39.000 -0.458 0.000 1.374 310 F HN -0.324 nan 8.300 nan 0.000 0.477 311 D N 0.559 120.714 120.400 -0.408 0.000 2.733 311 D HA 0.344 4.984 4.640 -0.000 0.000 0.262 311 D C -0.028 176.165 176.300 -0.178 0.000 1.497 311 D CA 0.727 54.455 54.000 -0.455 0.000 1.101 311 D CB 0.137 40.592 40.800 -0.576 0.000 1.014 311 D HN 0.488 nan 8.370 nan 0.000 0.319 312 L N 0.779 121.961 121.223 -0.068 0.000 2.375 312 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 312 L C -0.153 176.769 176.870 0.088 0.000 1.058 312 L CA -0.846 54.010 54.840 0.026 0.000 0.803 312 L CB 2.163 44.213 42.059 -0.015 0.000 1.212 312 L HN 0.198 nan 8.230 nan 0.000 0.451 313 I N 0.630 121.254 120.570 0.091 0.000 2.607 313 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 313 I C -0.012 176.123 176.117 0.030 0.000 1.129 313 I CA -0.103 61.207 61.300 0.017 0.000 1.042 313 I CB 2.081 40.056 38.000 -0.042 0.000 1.242 313 I HN 0.789 nan 8.210 nan 0.000 0.421 314 S N 4.525 120.251 115.700 0.042 0.000 2.645 314 S HA 0.542 5.012 4.470 -0.000 0.000 0.266 314 S C 0.303 174.955 174.600 0.085 0.000 1.258 314 S CA -0.272 57.969 58.200 0.068 0.000 0.990 314 S CB 1.354 64.627 63.200 0.122 0.000 0.967 314 S HN 0.736 nan 8.310 nan 0.000 0.556 315 S N 0.731 116.485 115.700 0.090 0.000 2.617 315 S HA 0.397 4.867 4.470 -0.000 0.000 0.259 315 S C 0.452 175.157 174.600 0.174 0.000 1.301 315 S CA -0.247 58.010 58.200 0.095 0.000 0.984 315 S CB -0.491 62.754 63.200 0.075 0.000 0.954 315 S HN 1.185 nan 8.310 nan 0.000 0.572 316 T N -0.005 114.623 114.554 0.124 0.000 2.897 316 T HA 0.504 4.854 4.350 -0.000 0.000 0.294 316 T C -0.166 174.667 174.700 0.223 0.000 1.004 316 T CA -0.836 61.332 62.100 0.114 0.000 1.106 316 T CB 0.008 68.894 68.868 0.030 0.000 0.949 316 T HN 0.907 nan 8.240 nan 0.000 0.520 317 W N 3.061 124.352 121.300 -0.014 0.000 3.042 317 W HA 0.590 5.250 4.660 -0.000 0.000 0.342 317 W C -1.134 175.367 176.519 -0.030 0.000 1.240 317 W CA -1.020 56.284 57.345 -0.067 0.000 1.166 317 W CB 0.709 30.053 29.460 -0.193 0.000 1.469 317 W HN 0.995 nan 8.180 nan 0.000 0.579 318 H N -2.083 117.005 119.070 0.030 0.000 2.966 318 H HA 0.414 4.970 4.556 -0.000 0.000 0.330 318 H C -1.733 173.582 175.328 -0.021 0.000 1.292 318 H CA -1.211 54.721 56.048 -0.193 0.000 1.127 318 H CB 0.890 30.625 29.762 -0.046 0.000 1.863 318 H HN 0.581 nan 8.280 nan 0.000 0.543 319 W N 0.859 122.261 121.300 0.169 0.000 2.345 319 W HA 0.530 5.190 4.660 -0.000 0.000 0.308 319 W C 0.193 176.793 176.519 0.135 0.000 1.273 319 W CA -0.647 56.773 57.345 0.125 0.000 1.243 319 W CB 0.927 30.404 29.460 0.029 0.000 1.260 319 W HN 0.722 nan 8.180 nan 0.000 0.509 320 A N 4.451 127.456 122.820 0.309 0.000 2.923 320 A HA 0.629 4.949 4.320 -0.000 0.000 0.306 320 A C -0.272 177.431 177.584 0.197 0.000 1.542 320 A CA -0.121 52.051 52.037 0.224 0.000 1.225 320 A CB -0.514 18.543 19.000 0.095 0.000 1.147 320 A HN 0.533 nan 8.150 nan 0.000 0.542 321 S N 0.840 116.652 115.700 0.187 0.000 2.633 321 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 321 S C -2.640 172.006 174.600 0.076 0.000 1.112 321 S CA -0.767 57.498 58.200 0.108 0.000 0.828 321 S CB 0.506 63.749 63.200 0.073 0.000 1.086 321 S HN 0.125 nan 8.310 nan 0.000 0.461 322 P HA -0.016 nan 4.420 nan 0.000 0.216 322 P C 0.144 177.449 177.300 0.009 0.000 1.150 322 P CA 1.048 64.163 63.100 0.025 0.000 0.837 322 P CB 0.085 31.795 31.700 0.017 0.000 0.786 323 K N 0.569 120.970 120.400 0.002 0.000 2.187 323 K HA 0.450 4.770 4.320 -0.000 0.000 0.242 323 K C -0.816 175.755 176.600 -0.049 0.000 1.179 323 K CA -0.234 56.036 56.287 -0.029 0.000 1.097 323 K CB -0.528 31.951 32.500 -0.035 0.000 1.634 323 K HN -0.009 nan 8.250 nan 0.000 0.335 324 A N 3.214 126.004 122.820 -0.049 0.000 2.515 324 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 324 A C -2.280 175.227 177.584 -0.128 0.000 1.059 324 A CA -1.153 50.833 52.037 -0.085 0.000 0.698 324 A CB 1.250 20.290 19.000 0.066 0.000 1.289 324 A HN 0.384 nan 8.150 nan 0.000 0.404 325 P HA 0.070 nan 4.420 nan 0.000 0.219 325 P C -0.065 177.205 177.300 -0.050 0.000 1.150 325 P CA 1.748 64.742 63.100 -0.176 0.000 0.814 325 P CB -0.021 31.538 31.700 -0.235 0.000 0.787 326 H N -4.253 114.884 119.070 0.112 0.000 2.990 326 H HA 0.513 5.069 4.556 -0.000 0.000 0.336 326 H C -0.370 174.996 175.328 0.063 0.000 1.306 326 H CA -1.108 54.992 56.048 0.086 0.000 1.118 326 H CB 0.608 30.472 29.762 0.171 0.000 1.856 326 H HN -0.356 nan 8.280 nan 0.000 0.538 327 K N 0.211 120.690 120.400 0.131 0.000 2.514 327 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 327 K C -0.319 176.241 176.600 -0.066 0.000 1.035 327 K CA -0.471 55.835 56.287 0.031 0.000 1.113 327 K CB 0.147 32.609 32.500 -0.063 0.000 0.846 327 K HN 0.483 nan 8.250 nan 0.000 0.491 328 H N 0.928 120.094 119.070 0.160 0.000 2.679 328 H HA 0.219 4.775 4.556 -0.000 0.000 0.369 328 H C 0.461 175.765 175.328 -0.040 0.000 1.178 328 H CA -0.102 55.928 56.048 -0.031 0.000 1.419 328 H CB 0.925 30.554 29.762 -0.221 0.000 1.458 328 H HN 0.197 nan 8.280 nan 0.000 0.605 329 A N 1.961 124.801 122.820 0.033 0.000 2.287 329 A HA 0.572 4.892 4.320 -0.000 0.000 0.273 329 A C 0.079 177.550 177.584 -0.189 0.000 1.091 329 A CA -0.333 51.662 52.037 -0.070 0.000 0.817 329 A CB 0.349 19.319 19.000 -0.050 0.000 1.069 329 A HN 0.618 nan 8.150 nan 0.000 0.492 330 I N -0.109 120.219 120.570 -0.404 0.000 2.802 330 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 330 I C -1.185 174.673 176.117 -0.431 0.000 1.176 330 I CA -0.784 60.176 61.300 -0.568 0.000 1.025 330 I CB 2.360 39.584 38.000 -1.293 0.000 1.243 330 I HN 0.311 nan 8.210 nan 0.000 0.424 331 V N 2.954 122.809 119.914 -0.099 0.000 2.709 331 V HA 0.455 4.575 4.120 -0.000 0.000 0.308 331 V C -0.323 175.905 176.094 0.224 0.000 1.062 331 V CA -0.448 61.925 62.300 0.121 0.000 0.901 331 V CB 2.355 34.258 31.823 0.134 0.000 1.003 331 V HN 0.755 nan 8.190 nan 0.000 0.425 332 T N 4.118 118.848 114.554 0.294 0.000 2.767 332 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 332 T C -0.394 174.346 174.700 0.066 0.000 0.973 332 T CA -0.293 61.929 62.100 0.203 0.000 0.996 332 T CB 1.346 70.356 68.868 0.237 0.000 0.927 332 T HN 0.368 nan 8.240 nan 0.000 0.456 333 V N 4.130 124.036 119.914 -0.013 0.000 2.459 333 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 333 V C 0.667 176.588 176.094 -0.289 0.000 1.029 333 V CA -0.909 61.268 62.300 -0.205 0.000 0.874 333 V CB 1.717 33.354 31.823 -0.310 0.000 0.985 333 V HN 1.065 nan 8.190 nan 0.000 0.438 334 T N 1.662 115.999 114.554 -0.363 0.000 2.952 334 T HA 0.788 5.138 4.350 -0.000 0.000 0.286 334 T C -1.079 173.194 174.700 -0.710 0.000 1.024 334 T CA -0.515 61.391 62.100 -0.323 0.000 1.029 334 T CB 1.598 70.394 68.868 -0.120 0.000 1.094 334 T HN 0.369 nan 8.240 nan 0.000 0.515 335 Y N -0.762 119.487 120.300 -0.084 0.000 2.545 335 Y HA 0.432 4.982 4.550 -0.000 0.000 0.348 335 Y C 1.303 177.171 175.900 -0.053 0.000 1.002 335 Y CA -1.091 56.951 58.100 -0.097 0.000 1.039 335 Y CB 1.572 39.993 38.460 -0.066 0.000 1.271 335 Y HN 0.721 nan 8.280 nan 0.000 0.467 336 H N 0.355 119.538 119.070 0.188 0.000 2.457 336 H HA 0.048 4.604 4.556 -0.000 0.000 0.294 336 H C 0.258 175.671 175.328 0.143 0.000 1.064 336 H CA 1.171 57.299 56.048 0.133 0.000 1.330 336 H CB 0.267 30.092 29.762 0.106 0.000 1.395 336 H HN 0.517 nan 8.280 nan 0.000 0.541 337 S N -1.593 114.275 115.700 0.280 0.000 2.587 337 S HA 0.202 4.672 4.470 -0.000 0.000 0.269 337 S C 0.506 175.190 174.600 0.140 0.000 1.154 337 S CA -0.907 57.412 58.200 0.198 0.000 0.824 337 S CB 2.023 65.325 63.200 0.169 0.000 1.118 337 S HN 0.083 nan 8.310 nan 0.000 0.462 338 E N 0.595 120.862 120.200 0.112 0.000 2.153 338 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 338 E C 1.200 177.814 176.600 0.024 0.000 0.988 338 E CA 1.623 58.051 56.400 0.047 0.000 0.811 338 E CB -0.143 29.616 29.700 0.098 0.000 0.746 338 E HN 0.703 nan 8.360 nan 0.000 0.466 339 E N 0.799 121.037 120.200 0.065 0.000 2.077 339 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 339 E C 1.937 178.583 176.600 0.078 0.000 0.989 339 E CA 0.935 57.373 56.400 0.064 0.000 0.800 339 E CB -0.106 29.640 29.700 0.076 0.000 0.746 339 E HN 0.211 nan 8.360 nan 0.000 0.452 340 Q N 0.585 120.458 119.800 0.121 0.000 2.050 340 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 340 Q C 2.324 178.391 176.000 0.111 0.000 0.980 340 Q CA 1.530 57.444 55.803 0.185 0.000 0.840 340 Q CB -0.024 28.887 28.738 0.288 0.000 0.898 340 Q HN 0.127 nan 8.270 nan 0.000 0.424 341 R N -0.090 120.311 120.500 -0.164 0.000 2.091 341 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 341 R C 2.323 178.480 176.300 -0.238 0.000 1.136 341 R CA 1.937 57.614 56.100 -0.704 0.000 0.959 341 R CB -0.110 29.620 30.300 -0.951 0.000 0.856 341 R HN 0.205 nan 8.270 nan 0.000 0.437 342 Q N 0.657 120.403 119.800 -0.091 0.000 2.050 342 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 342 Q C 1.965 177.998 176.000 0.056 0.000 0.980 342 Q CA 2.086 57.883 55.803 -0.009 0.000 0.840 342 Q CB -0.185 28.558 28.738 0.008 0.000 0.898 342 Q HN 0.447 nan 8.270 nan 0.000 0.424 343 Q N -1.151 118.702 119.800 0.088 0.000 2.096 343 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 343 Q C 1.897 177.991 176.000 0.157 0.000 0.982 343 Q CA 1.645 57.518 55.803 0.116 0.000 0.850 343 Q CB -0.332 28.485 28.738 0.130 0.000 0.901 343 Q HN 0.526 nan 8.270 nan 0.000 0.422 344 F N 0.534 120.520 119.950 0.060 0.000 2.069 344 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 344 F C 1.675 177.486 175.800 0.018 0.000 1.113 344 F CA 1.545 59.599 58.000 0.091 0.000 1.214 344 F CB -0.071 39.058 39.000 0.216 0.000 0.978 344 F HN 0.056 nan 8.300 nan 0.000 0.474 345 L N 0.199 121.602 121.223 0.301 0.000 2.141 345 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 345 L C 1.923 178.819 176.870 0.043 0.000 1.094 345 L CA 1.614 56.554 54.840 0.166 0.000 0.763 345 L CB -0.874 41.248 42.059 0.105 0.000 0.908 345 L HN 0.246 nan 8.230 nan 0.000 0.437 346 N N -0.996 117.729 118.700 0.041 0.000 2.309 346 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 346 N C 1.609 177.118 175.510 -0.003 0.000 1.018 346 N CA 0.692 53.756 53.050 0.023 0.000 0.876 346 N CB 0.260 38.768 38.487 0.035 0.000 0.972 346 N HN 0.098 nan 8.380 nan 0.000 0.434 347 V N 0.233 120.123 119.914 -0.041 0.000 2.908 347 V HA 0.073 4.193 4.120 -0.000 0.000 0.240 347 V C 0.590 176.611 176.094 -0.122 0.000 1.117 347 V CA 0.341 62.614 62.300 -0.045 0.000 1.133 347 V CB 0.646 32.471 31.823 0.002 0.000 0.857 347 V HN -0.068 nan 8.190 nan 0.000 0.478 348 V N 2.015 121.720 119.914 -0.347 0.000 2.555 348 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 348 V C 0.225 176.190 176.094 -0.215 0.000 1.044 348 V CA -0.222 61.766 62.300 -0.520 0.000 1.026 348 V CB 0.716 31.908 31.823 -1.051 0.000 0.981 348 V HN 0.366 nan 8.190 nan 0.000 0.480 349 K N 5.617 125.947 120.400 -0.116 0.000 2.267 349 K HA 0.481 4.801 4.320 -0.000 0.000 0.282 349 K C -0.629 175.948 176.600 -0.039 0.000 1.078 349 K CA -0.165 56.094 56.287 -0.045 0.000 0.903 349 K CB 0.871 33.365 32.500 -0.010 0.000 1.111 349 K HN 0.542 nan 8.250 nan 0.000 0.475 350 I N 5.644 126.168 120.570 -0.076 0.000 2.342 350 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 350 I C -1.998 173.973 176.117 -0.244 0.000 1.010 350 I CA -2.464 58.706 61.300 -0.216 0.000 1.308 350 I CB 0.934 38.868 38.000 -0.111 0.000 1.400 350 I HN 0.280 nan 8.210 nan 0.000 0.488 351 P HA -0.032 nan 4.420 nan 0.000 0.261 351 P C -2.042 175.155 177.300 -0.170 0.000 1.173 351 P CA -0.655 62.302 63.100 -0.238 0.000 0.760 351 P CB -0.040 31.483 31.700 -0.294 0.000 0.783 352 P HA -0.188 nan 4.420 nan 0.000 0.222 352 P C 1.212 178.465 177.300 -0.080 0.000 1.142 352 P CA 1.547 64.606 63.100 -0.068 0.000 0.788 352 P CB -0.353 31.319 31.700 -0.048 0.000 0.767 353 T N -3.083 111.407 114.554 -0.106 0.000 2.809 353 T HA 0.020 4.370 4.350 -0.000 0.000 0.260 353 T C 0.963 175.585 174.700 -0.130 0.000 1.039 353 T CA 0.341 62.380 62.100 -0.102 0.000 1.141 353 T CB -0.862 67.947 68.868 -0.098 0.000 0.869 353 T HN -0.026 nan 8.240 nan 0.000 0.437 354 I N 2.468 122.932 120.570 -0.177 0.000 2.556 354 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 354 I C 0.638 176.706 176.117 -0.081 0.000 1.114 354 I CA -0.317 60.877 61.300 -0.176 0.000 1.418 354 I CB 0.524 38.326 38.000 -0.330 0.000 1.394 354 I HN 0.094 nan 8.210 nan 0.000 0.552 355 R N 5.401 125.854 120.500 -0.078 0.000 2.643 355 R HA 0.528 4.868 4.340 -0.000 0.000 0.272 355 R C -0.559 175.774 176.300 0.056 0.000 0.995 355 R CA -0.787 55.288 56.100 -0.042 0.000 1.032 355 R CB 1.505 31.700 30.300 -0.176 0.000 1.126 355 R HN 0.664 nan 8.270 nan 0.000 0.505 356 H N -0.269 118.747 119.070 -0.090 0.000 2.895 356 H HA 0.536 5.092 4.556 -0.000 0.000 0.373 356 H C -1.313 173.899 175.328 -0.192 0.000 1.174 356 H CA -1.065 54.854 56.048 -0.215 0.000 1.144 356 H CB 1.955 31.540 29.762 -0.295 0.000 1.793 356 H HN 0.416 nan 8.280 nan 0.000 0.551 357 K N 1.948 122.210 120.400 -0.229 0.000 2.435 357 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 357 K C -0.594 175.924 176.600 -0.136 0.000 0.954 357 K CA -0.861 55.308 56.287 -0.196 0.000 0.820 357 K CB 2.847 35.277 32.500 -0.117 0.000 1.292 357 K HN 0.341 nan 8.250 nan 0.000 0.436 358 L N 1.400 122.561 121.223 -0.104 0.000 2.322 358 L HA 0.721 5.061 4.340 -0.000 0.000 0.279 358 L C 0.486 177.299 176.870 -0.095 0.000 1.036 358 L CA -0.389 54.380 54.840 -0.119 0.000 0.807 358 L CB 1.375 43.368 42.059 -0.109 0.000 1.226 358 L HN 0.960 nan 8.230 nan 0.000 0.433 359 G N 1.307 110.010 108.800 -0.161 0.000 2.494 359 G HA2 0.586 4.546 3.960 -0.000 0.000 0.308 359 G HA3 0.586 4.546 3.960 -0.000 0.000 0.308 359 G C -2.006 172.718 174.900 -0.295 0.000 1.263 359 G CA -0.392 44.666 45.100 -0.069 0.000 0.840 359 G HN 0.274 nan 8.290 nan 0.000 0.479 360 F N 0.117 120.097 119.950 0.051 0.000 2.613 360 F HA 0.818 5.345 4.527 -0.000 0.000 0.314 360 F C 0.402 176.240 175.800 0.063 0.000 1.075 360 F CA -0.813 57.221 58.000 0.057 0.000 0.945 360 F CB 2.589 41.618 39.000 0.049 0.000 1.310 360 F HN 0.654 nan 8.300 nan 0.000 0.467 361 M N -0.327 119.430 119.600 0.261 0.000 2.550 361 M HA 0.645 5.125 4.480 -0.000 0.000 0.292 361 M C -1.254 175.144 176.300 0.163 0.000 1.221 361 M CA -0.784 54.620 55.300 0.173 0.000 0.873 361 M CB 2.119 34.783 32.600 0.107 0.000 1.727 361 M HN 0.356 nan 8.290 nan 0.000 0.459 362 S N 2.302 118.076 115.700 0.123 0.000 2.546 362 S HA 0.070 4.540 4.470 -0.000 0.000 0.290 362 S C 0.863 175.533 174.600 0.116 0.000 1.290 362 S CA -0.381 57.891 58.200 0.120 0.000 1.069 362 S CB 0.747 64.020 63.200 0.122 0.000 0.846 362 S HN 0.887 nan 8.310 nan 0.000 0.495 363 M N 2.608 122.285 119.600 0.128 0.000 2.213 363 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 363 M C 2.041 178.413 176.300 0.119 0.000 1.062 363 M CA 1.742 57.112 55.300 0.117 0.000 1.105 363 M CB -0.296 32.373 32.600 0.116 0.000 1.385 363 M HN 0.968 nan 8.290 nan 0.000 0.417 364 H N 0.636 119.727 119.070 0.035 0.000 2.426 364 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 364 H C 1.522 176.859 175.328 0.015 0.000 1.107 364 H CA 2.049 58.110 56.048 0.023 0.000 1.298 364 H CB -0.443 29.330 29.762 0.019 0.000 1.377 364 H HN 0.480 nan 8.280 nan 0.000 0.519 365 L N -0.458 120.692 121.223 -0.122 0.000 2.291 365 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 365 L C 0.688 177.485 176.870 -0.122 0.000 1.120 365 L CA -0.328 54.398 54.840 -0.189 0.000 0.799 365 L CB -0.264 41.739 42.059 -0.093 0.000 0.925 365 L HN 0.143 nan 8.230 nan 0.000 0.446 366 L N 0.000 121.191 121.223 -0.054 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 366 L CB 0.000 42.063 42.059 0.006 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502