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 2ayg_1_A 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 0.000 174.553 174.600 -0.078 0.000 1.055 281 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 281 S CB 0.000 63.091 63.200 -0.182 0.000 0.593 282 S N 0.619 116.283 115.700 -0.060 0.000 3.513 282 S HA 0.600 5.063 4.470 -0.010 0.000 0.209 282 S C 0.297 174.851 174.600 -0.076 0.000 1.446 282 S CA -0.007 58.171 58.200 -0.037 0.000 1.150 282 S CB -1.427 61.782 63.200 0.016 0.000 1.266 282 S HN 1.137 nan 8.310 nan 0.000 0.502 283 A N 1.242 123.993 122.820 -0.116 0.000 2.294 283 A HA 0.748 5.062 4.320 -0.010 0.000 0.330 283 A C 0.121 177.739 177.584 0.057 0.000 1.133 283 A CA -0.522 51.452 52.037 -0.105 0.000 0.836 283 A CB 1.045 19.755 19.000 -0.484 0.000 1.190 283 A HN 0.448 nan 8.150 nan 0.000 0.492 284 T N 3.607 118.278 114.554 0.194 0.000 2.786 284 T HA 0.562 4.905 4.350 -0.010 0.000 0.283 284 T C -2.809 172.108 174.700 0.361 0.000 0.992 284 T CA -1.018 61.212 62.100 0.216 0.000 0.954 284 T CB 1.431 70.348 68.868 0.082 0.000 0.934 284 T HN 0.504 nan 8.240 nan 0.000 0.440 285 P HA 0.339 nan 4.420 nan 0.000 0.271 285 P C -0.822 176.590 177.300 0.187 0.000 1.226 285 P CA -0.269 62.904 63.100 0.121 0.000 0.765 285 P CB 0.277 32.055 31.700 0.130 0.000 0.835 286 I N 0.439 121.023 120.570 0.023 0.000 3.074 286 I HA 0.732 4.896 4.170 -0.010 0.000 0.310 286 I C -1.155 174.998 176.117 0.061 0.000 1.153 286 I CA -1.433 59.954 61.300 0.145 0.000 0.993 286 I CB 2.417 40.446 38.000 0.048 0.000 1.237 286 I HN -0.026 nan 8.210 nan 0.000 0.443 287 V N 2.160 122.151 119.914 0.127 0.000 2.709 287 V HA 0.496 4.610 4.120 -0.010 0.000 0.308 287 V C -0.690 175.267 176.094 -0.229 0.000 1.062 287 V CA -0.405 61.819 62.300 -0.127 0.000 0.901 287 V CB 1.661 33.412 31.823 -0.120 0.000 1.003 287 V HN 0.886 nan 8.190 nan 0.000 0.425 288 Q N 3.159 122.759 119.800 -0.334 0.000 2.316 288 Q HA 0.697 5.030 4.340 -0.010 0.000 0.264 288 Q C -2.012 173.782 176.000 -0.343 0.000 0.987 288 Q CA -0.421 55.283 55.803 -0.165 0.000 0.852 288 Q CB 1.630 30.349 28.738 -0.031 0.000 1.287 288 Q HN 0.608 nan 8.270 nan 0.000 0.448 289 F N 2.076 122.077 119.950 0.084 0.000 2.507 289 F HA 0.425 4.947 4.527 -0.009 0.000 0.325 289 F C -0.369 175.448 175.800 0.028 0.000 1.116 289 F CA -0.596 57.463 58.000 0.098 0.000 0.930 289 F CB 2.148 41.250 39.000 0.171 0.000 1.146 289 F HN 0.490 nan 8.300 nan 0.000 0.447 290 Q N 1.793 121.712 119.800 0.198 0.000 2.397 290 Q HA 0.891 5.225 4.340 -0.010 0.000 0.275 290 Q C -0.343 175.689 176.000 0.055 0.000 1.090 290 Q CA -1.309 54.568 55.803 0.122 0.000 0.809 290 Q CB 3.251 32.061 28.738 0.120 0.000 1.362 290 Q HN 0.933 nan 8.270 nan 0.000 0.431 291 G N 0.419 109.210 108.800 -0.016 0.000 2.324 291 G HA2 0.039 3.993 3.960 -0.010 0.000 0.293 291 G HA3 0.039 3.993 3.960 -0.010 0.000 0.293 291 G C -1.602 173.241 174.900 -0.095 0.000 1.297 291 G CA -0.922 44.083 45.100 -0.159 0.000 0.853 291 G HN 0.464 nan 8.290 nan 0.000 0.535 292 E N 0.432 120.567 120.200 -0.108 0.000 2.452 292 E HA 0.165 4.508 4.350 -0.010 0.000 0.261 292 E C 1.888 178.478 176.600 -0.017 0.000 0.987 292 E CA 0.670 57.036 56.400 -0.057 0.000 0.926 292 E CB 1.207 30.871 29.700 -0.060 0.000 0.934 292 E HN 0.733 nan 8.360 nan 0.000 0.452 293 S N 3.963 119.664 115.700 0.001 0.000 2.370 293 S HA -0.278 4.186 4.470 -0.010 0.000 0.226 293 S C 1.634 176.252 174.600 0.030 0.000 1.033 293 S CA 1.748 59.963 58.200 0.026 0.000 1.011 293 S CB -0.218 63.002 63.200 0.033 0.000 0.852 293 S HN 0.680 nan 8.310 nan 0.000 0.457 294 N N 1.205 119.915 118.700 0.016 0.000 2.058 294 N HA -0.150 4.584 4.740 -0.010 0.000 0.191 294 N C 2.196 177.720 175.510 0.022 0.000 1.037 294 N CA 2.312 55.373 53.050 0.019 0.000 0.848 294 N CB -0.880 37.611 38.487 0.005 0.000 1.021 294 N HN 0.761 nan 8.380 nan 0.000 0.422 295 C N -0.242 119.062 119.300 0.006 0.000 2.411 295 C HA 0.028 4.481 4.460 -0.010 0.000 0.279 295 C C 2.593 177.611 174.990 0.047 0.000 1.288 295 C CA 0.061 59.082 59.018 0.004 0.000 1.764 295 C CB -1.748 25.971 27.740 -0.035 0.000 1.974 295 C HN 0.474 nan 8.230 nan 0.000 0.498 296 L N 1.452 122.706 121.223 0.052 0.000 1.989 296 L HA -0.215 4.118 4.340 -0.010 0.000 0.211 296 L C 3.084 180.030 176.870 0.128 0.000 1.071 296 L CA 2.426 57.329 54.840 0.106 0.000 0.749 296 L CB -0.721 41.388 42.059 0.084 0.000 0.890 296 L HN 0.470 nan 8.230 nan 0.000 0.431 297 K N -0.221 120.234 120.400 0.091 0.000 2.034 297 K HA -0.262 4.051 4.320 -0.010 0.000 0.214 297 K C 2.076 178.743 176.600 0.112 0.000 1.051 297 K CA 2.443 58.784 56.287 0.091 0.000 0.931 297 K CB -0.296 32.250 32.500 0.076 0.000 0.715 297 K HN 0.431 nan 8.250 nan 0.000 0.446 298 C N 0.322 119.682 119.300 0.101 0.000 2.446 298 C HA 0.006 4.460 4.460 -0.010 0.000 0.279 298 C C 2.347 177.433 174.990 0.160 0.000 1.366 298 C CA -0.230 58.842 59.018 0.090 0.000 1.763 298 C CB -1.275 26.468 27.740 0.005 0.000 1.929 298 C HN 0.549 nan 8.230 nan 0.000 0.509 299 F N 2.558 122.499 119.950 -0.014 0.000 2.102 299 F HA -0.090 4.430 4.527 -0.011 0.000 0.298 299 F C 2.612 178.399 175.800 -0.021 0.000 1.105 299 F CA 1.737 59.706 58.000 -0.051 0.000 1.239 299 F CB -0.749 38.167 39.000 -0.140 0.000 0.991 299 F HN 0.094 nan 8.300 nan 0.000 0.474 300 R N -0.832 119.564 120.500 -0.172 0.000 2.097 300 R HA -0.305 4.029 4.340 -0.010 0.000 0.236 300 R C 2.499 178.773 176.300 -0.043 0.000 1.135 300 R CA 2.303 58.276 56.100 -0.212 0.000 0.934 300 R CB -1.324 28.942 30.300 -0.056 0.000 0.846 300 R HN 0.509 nan 8.270 nan 0.000 0.431 301 Y N 0.700 120.966 120.300 -0.056 0.000 2.081 301 Y HA -0.339 4.205 4.550 -0.011 0.000 0.280 301 Y C 2.444 178.344 175.900 0.000 0.000 1.163 301 Y CA 2.147 60.242 58.100 -0.008 0.000 1.135 301 Y CB -0.087 38.380 38.460 0.012 0.000 0.970 301 Y HN 0.085 nan 8.280 nan 0.000 0.498 302 R N 0.374 121.117 120.500 0.404 0.000 2.073 302 R HA -0.143 4.191 4.340 -0.010 0.000 0.234 302 R C 1.950 178.354 176.300 0.174 0.000 1.134 302 R CA 1.541 57.820 56.100 0.298 0.000 0.952 302 R CB -0.555 29.875 30.300 0.216 0.000 0.850 302 R HN 0.382 nan 8.270 nan 0.000 0.433 303 L N 1.375 122.601 121.223 0.004 0.000 2.955 303 L HA -0.164 4.170 4.340 -0.010 0.000 0.260 303 L C -0.634 176.386 176.870 0.251 0.000 1.146 303 L CA 0.482 55.353 54.840 0.051 0.000 0.905 303 L CB -1.021 40.855 42.059 -0.304 0.000 1.136 303 L HN 0.404 nan 8.230 nan 0.000 0.438 304 D N -3.199 117.194 120.400 -0.011 0.000 4.324 304 D HA -0.165 4.468 4.640 -0.010 0.000 0.185 304 D C 0.522 176.839 176.300 0.029 0.000 1.131 304 D CA 0.236 54.274 54.000 0.063 0.000 1.030 304 D CB -0.408 40.471 40.800 0.132 0.000 0.657 304 D HN -0.100 nan 8.370 nan 0.000 0.735 305 K N -3.192 117.201 120.400 -0.012 0.000 3.538 305 K HA -0.039 4.275 4.320 -0.010 0.000 0.444 305 K C -0.095 176.257 176.600 -0.414 0.000 0.405 305 K CA 1.094 57.285 56.287 -0.159 0.000 1.963 305 K CB -0.991 31.516 32.500 0.012 0.000 0.483 305 K HN 0.612 nan 8.250 nan 0.000 0.418 306 H N -0.534 118.623 119.070 0.145 0.000 2.865 306 H HA 0.408 4.958 4.556 -0.010 0.000 0.247 306 H C 0.762 176.140 175.328 0.084 0.000 1.181 306 H CA 0.031 56.141 56.048 0.104 0.000 0.975 306 H CB 0.842 30.674 29.762 0.117 0.000 1.899 306 H HN 0.173 nan 8.280 nan 0.000 0.651 307 R N 1.126 121.695 120.500 0.115 0.000 2.140 307 R HA -0.204 4.130 4.340 -0.010 0.000 0.250 307 R C 1.688 177.831 176.300 -0.261 0.000 1.150 307 R CA 2.148 58.172 56.100 -0.127 0.000 0.966 307 R CB -0.165 30.105 30.300 -0.050 0.000 0.869 307 R HN 0.608 nan 8.270 nan 0.000 0.445 308 H N -0.883 118.145 119.070 -0.070 0.000 2.556 308 H HA -0.014 4.536 4.556 -0.010 0.000 0.268 308 H C 1.293 176.651 175.328 0.051 0.000 0.996 308 H CA 0.566 56.587 56.048 -0.045 0.000 1.157 308 H CB -0.047 29.712 29.762 -0.005 0.000 1.355 308 H HN 0.312 nan 8.280 nan 0.000 0.597 309 L N 0.169 121.275 121.223 -0.194 0.000 2.693 309 L HA 0.220 4.553 4.340 -0.010 0.000 0.235 309 L C -0.602 176.592 176.870 0.540 0.000 1.127 309 L CA -0.224 54.725 54.840 0.182 0.000 0.914 309 L CB 0.297 42.517 42.059 0.269 0.000 1.193 309 L HN 0.178 nan 8.230 nan 0.000 0.502 310 F N -5.862 114.182 119.950 0.157 0.000 2.770 310 F HA 0.379 4.898 4.527 -0.012 0.000 0.313 310 F C 0.095 175.898 175.800 0.005 0.000 1.154 310 F CA -1.209 56.797 58.000 0.011 0.000 0.923 310 F CB 0.586 39.355 39.000 -0.384 0.000 1.301 310 F HN -0.317 nan 8.300 nan 0.000 0.449 311 D N 0.922 121.339 120.400 0.028 0.000 2.129 311 D HA 0.215 4.848 4.640 -0.010 0.000 0.220 311 D C 0.060 176.339 176.300 -0.034 0.000 0.988 311 D CA 1.469 55.413 54.000 -0.094 0.000 0.904 311 D CB 0.165 40.718 40.800 -0.412 0.000 1.018 311 D HN 0.476 nan 8.370 nan 0.000 0.444 312 L N 0.118 121.336 121.223 -0.008 0.000 2.313 312 L HA 0.541 4.875 4.340 -0.010 0.000 0.268 312 L C -0.456 176.457 176.870 0.070 0.000 1.010 312 L CA -0.951 53.907 54.840 0.029 0.000 0.814 312 L CB 2.521 44.553 42.059 -0.046 0.000 1.304 312 L HN 0.151 nan 8.230 nan 0.000 0.441 313 I N 0.656 121.266 120.570 0.068 0.000 2.610 313 I HA 0.234 4.398 4.170 -0.010 0.000 0.289 313 I C -0.165 175.967 176.117 0.025 0.000 1.163 313 I CA -0.165 61.148 61.300 0.022 0.000 1.044 313 I CB 2.104 40.120 38.000 0.028 0.000 1.251 313 I HN 0.738 nan 8.210 nan 0.000 0.424 314 S N 4.722 120.450 115.700 0.046 0.000 2.603 314 S HA 0.441 4.905 4.470 -0.010 0.000 0.268 314 S C 0.414 175.071 174.600 0.096 0.000 1.317 314 S CA -0.202 58.039 58.200 0.069 0.000 1.012 314 S CB 1.301 64.579 63.200 0.129 0.000 0.926 314 S HN 0.750 nan 8.310 nan 0.000 0.539 315 S N 1.420 117.170 115.700 0.084 0.000 2.617 315 S HA 0.295 4.759 4.470 -0.010 0.000 0.255 315 S C -0.001 174.718 174.600 0.199 0.000 1.318 315 S CA -0.631 57.631 58.200 0.103 0.000 0.978 315 S CB -0.599 62.640 63.200 0.066 0.000 0.961 315 S HN 0.862 nan 8.310 nan 0.000 0.582 316 T N 2.690 117.347 114.554 0.172 0.000 2.727 316 T HA 0.361 4.705 4.350 -0.010 0.000 0.298 316 T C -0.007 174.835 174.700 0.237 0.000 0.942 316 T CA -0.633 61.576 62.100 0.182 0.000 0.997 316 T CB -0.415 68.524 68.868 0.118 0.000 0.917 316 T HN 0.685 nan 8.240 nan 0.000 0.487 317 W N 4.211 125.488 121.300 -0.039 0.000 2.703 317 W HA 0.652 5.305 4.660 -0.012 0.000 0.359 317 W C -0.227 176.223 176.519 -0.116 0.000 1.168 317 W CA -1.006 56.248 57.345 -0.153 0.000 1.177 317 W CB 0.513 29.799 29.460 -0.289 0.000 1.434 317 W HN 0.708 nan 8.180 nan 0.000 0.618 318 H N -2.342 116.703 119.070 -0.042 0.000 2.960 318 H HA 0.412 4.963 4.556 -0.010 0.000 0.338 318 H C -1.664 173.537 175.328 -0.212 0.000 1.261 318 H CA -1.241 54.651 56.048 -0.261 0.000 1.136 318 H CB 0.673 30.379 29.762 -0.093 0.000 1.875 318 H HN 0.544 nan 8.280 nan 0.000 0.550 319 W N 0.434 121.788 121.300 0.090 0.000 2.272 319 W HA 0.549 5.201 4.660 -0.013 0.000 0.318 319 W C -0.005 176.616 176.519 0.169 0.000 1.255 319 W CA -0.587 56.815 57.345 0.095 0.000 1.200 319 W CB 1.070 30.523 29.460 -0.013 0.000 1.170 319 W HN 0.734 nan 8.180 nan 0.000 0.549 320 A N 3.201 126.242 122.820 0.368 0.000 2.508 320 A HA 0.682 4.996 4.320 -0.010 0.000 0.336 320 A C -0.176 177.525 177.584 0.195 0.000 1.360 320 A CA -0.268 51.934 52.037 0.276 0.000 0.841 320 A CB 0.432 19.556 19.000 0.207 0.000 1.136 320 A HN 0.583 nan 8.150 nan 0.000 0.489 321 S N 1.010 116.803 115.700 0.156 0.000 4.055 321 S HA 0.563 5.026 4.470 -0.010 0.000 0.180 321 S C -2.455 172.184 174.600 0.066 0.000 1.191 321 S CA -0.062 58.196 58.200 0.097 0.000 1.195 321 S CB -0.100 63.146 63.200 0.076 0.000 1.932 321 S HN 0.685 nan 8.310 nan 0.000 0.781 322 P HA 0.594 nan 4.420 nan 0.000 0.298 322 P C -0.596 176.708 177.300 0.007 0.000 1.334 322 P CA -0.438 62.677 63.100 0.024 0.000 0.942 322 P CB 1.532 33.241 31.700 0.016 0.000 1.162 323 K N 0.414 120.807 120.400 -0.011 0.000 8.137 323 K HA -0.285 4.029 4.320 -0.010 0.000 0.460 323 K C 0.831 177.393 176.600 -0.064 0.000 0.567 323 K CA 2.273 58.538 56.287 -0.037 0.000 1.650 323 K CB -2.469 30.010 32.500 -0.034 0.000 1.124 323 K HN 0.759 nan 8.250 nan 0.000 0.955 324 A N 3.312 126.116 122.820 -0.026 0.000 2.540 324 A HA 0.137 4.450 4.320 -0.010 0.000 0.264 324 A C -0.626 176.912 177.584 -0.077 0.000 1.080 324 A CA -0.419 51.600 52.037 -0.030 0.000 0.776 324 A CB -0.017 19.024 19.000 0.069 0.000 1.011 324 A HN 0.280 nan 8.150 nan 0.000 0.514 325 P HA -0.098 nan 4.420 nan 0.000 0.222 325 P C 0.244 177.568 177.300 0.041 0.000 1.147 325 P CA 1.744 64.808 63.100 -0.060 0.000 0.790 325 P CB -0.111 31.555 31.700 -0.057 0.000 0.780 326 H N -2.685 116.366 119.070 -0.031 0.000 2.987 326 H HA 0.223 4.772 4.556 -0.011 0.000 0.316 326 H C -0.782 174.537 175.328 -0.015 0.000 1.380 326 H CA -0.855 55.135 56.048 -0.097 0.000 1.160 326 H CB 0.790 30.376 29.762 -0.293 0.000 1.865 326 H HN -0.224 nan 8.280 nan 0.000 0.521 327 K N 1.309 121.772 120.400 0.105 0.000 2.576 327 K HA 0.101 4.414 4.320 -0.010 0.000 0.209 327 K C -0.928 175.858 176.600 0.309 0.000 1.049 327 K CA -0.433 55.920 56.287 0.110 0.000 1.140 327 K CB -0.115 32.431 32.500 0.075 0.000 0.871 327 K HN 0.441 nan 8.250 nan 0.000 0.479 328 H N 0.977 120.318 119.070 0.452 0.000 2.629 328 H HA 0.252 4.802 4.556 -0.010 0.000 0.357 328 H C 0.398 175.815 175.328 0.149 0.000 1.121 328 H CA -0.449 55.754 56.048 0.258 0.000 1.406 328 H CB 1.132 30.992 29.762 0.164 0.000 1.456 328 H HN 0.324 nan 8.280 nan 0.000 0.579 329 A N 3.076 125.997 122.820 0.169 0.000 2.366 329 A HA 0.501 4.815 4.320 -0.010 0.000 0.250 329 A C 0.108 177.671 177.584 -0.035 0.000 1.099 329 A CA -0.102 51.968 52.037 0.054 0.000 0.794 329 A CB 0.095 19.124 19.000 0.049 0.000 1.056 329 A HN 0.667 nan 8.150 nan 0.000 0.499 330 I N -0.601 119.813 120.570 -0.261 0.000 2.827 330 I HA 0.489 4.653 4.170 -0.010 0.000 0.298 330 I C -1.274 174.655 176.117 -0.314 0.000 1.235 330 I CA -0.778 60.253 61.300 -0.450 0.000 1.021 330 I CB 2.339 39.610 38.000 -1.216 0.000 1.259 330 I HN 0.309 nan 8.210 nan 0.000 0.427 331 V N 2.656 122.573 119.914 0.004 0.000 2.668 331 V HA 0.404 4.517 4.120 -0.010 0.000 0.304 331 V C -0.362 175.942 176.094 0.350 0.000 1.071 331 V CA -0.400 62.034 62.300 0.224 0.000 0.894 331 V CB 2.445 34.382 31.823 0.190 0.000 1.008 331 V HN 0.810 nan 8.190 nan 0.000 0.425 332 T N 4.192 118.981 114.554 0.392 0.000 2.875 332 T HA 0.699 5.043 4.350 -0.010 0.000 0.284 332 T C -0.372 174.411 174.700 0.138 0.000 0.995 332 T CA -0.386 61.888 62.100 0.289 0.000 1.060 332 T CB 1.691 70.727 68.868 0.280 0.000 0.967 332 T HN 0.380 nan 8.240 nan 0.000 0.476 333 V N 2.673 122.629 119.914 0.070 0.000 2.823 333 V HA 0.774 4.888 4.120 -0.010 0.000 0.312 333 V C 0.364 176.237 176.094 -0.369 0.000 1.072 333 V CA -0.901 61.273 62.300 -0.211 0.000 0.937 333 V CB 2.166 33.763 31.823 -0.378 0.000 1.013 333 V HN 1.107 nan 8.190 nan 0.000 0.430 334 T N 0.853 115.086 114.554 -0.535 0.000 2.930 334 T HA 0.824 5.168 4.350 -0.010 0.000 0.290 334 T C -1.452 172.803 174.700 -0.742 0.000 1.052 334 T CA -0.568 61.258 62.100 -0.456 0.000 1.017 334 T CB 1.893 70.651 68.868 -0.183 0.000 1.137 334 T HN 0.434 nan 8.240 nan 0.000 0.511 335 Y N -0.475 119.804 120.300 -0.036 0.000 2.479 335 Y HA 0.385 4.927 4.550 -0.013 0.000 0.338 335 Y C 0.725 176.618 175.900 -0.010 0.000 1.055 335 Y CA -0.988 57.119 58.100 0.012 0.000 1.023 335 Y CB 1.576 40.048 38.460 0.019 0.000 1.287 335 Y HN 0.823 nan 8.280 nan 0.000 0.447 336 H N 0.360 119.542 119.070 0.187 0.000 2.560 336 H HA 0.108 4.658 4.556 -0.010 0.000 0.283 336 H C 0.031 175.438 175.328 0.133 0.000 1.028 336 H CA 0.999 57.123 56.048 0.126 0.000 1.221 336 H CB 0.107 29.924 29.762 0.092 0.000 1.363 336 H HN 0.492 nan 8.280 nan 0.000 0.594 337 S N -2.216 113.642 115.700 0.263 0.000 2.714 337 S HA 0.043 4.507 4.470 -0.010 0.000 0.284 337 S C 0.365 175.053 174.600 0.147 0.000 1.019 337 S CA -0.969 57.342 58.200 0.186 0.000 0.856 337 S CB 1.002 64.295 63.200 0.155 0.000 1.075 337 S HN 0.202 nan 8.310 nan 0.000 0.455 338 E N 1.292 121.566 120.200 0.122 0.000 2.070 338 E HA -0.269 4.074 4.350 -0.010 0.000 0.197 338 E C 1.698 178.319 176.600 0.035 0.000 1.004 338 E CA 1.669 58.107 56.400 0.064 0.000 0.805 338 E CB -0.203 29.558 29.700 0.101 0.000 0.744 338 E HN 0.832 nan 8.360 nan 0.000 0.451 339 E N 1.020 121.259 120.200 0.066 0.000 2.097 339 E HA -0.281 4.063 4.350 -0.010 0.000 0.196 339 E C 2.236 178.880 176.600 0.074 0.000 1.000 339 E CA 1.308 57.745 56.400 0.063 0.000 0.804 339 E CB 0.001 29.742 29.700 0.069 0.000 0.740 339 E HN 0.221 nan 8.360 nan 0.000 0.454 340 Q N 0.387 120.250 119.800 0.105 0.000 2.245 340 Q HA -0.134 4.200 4.340 -0.010 0.000 0.201 340 Q C 2.281 178.350 176.000 0.116 0.000 0.955 340 Q CA 0.555 56.450 55.803 0.153 0.000 0.870 340 Q CB -0.022 28.853 28.738 0.227 0.000 0.945 340 Q HN 0.181 nan 8.270 nan 0.000 0.461 341 R N 0.000 120.461 120.500 -0.065 0.000 2.092 341 R HA -0.140 4.193 4.340 -0.010 0.000 0.231 341 R C 2.077 178.258 176.300 -0.197 0.000 1.119 341 R CA 1.040 56.834 56.100 -0.510 0.000 0.970 341 R CB 0.092 29.993 30.300 -0.664 0.000 0.864 341 R HN 0.234 nan 8.270 nan 0.000 0.440 342 Q N 0.891 120.657 119.800 -0.057 0.000 1.975 342 Q HA -0.220 4.114 4.340 -0.010 0.000 0.205 342 Q C 1.951 178.000 176.000 0.082 0.000 0.990 342 Q CA 1.746 57.559 55.803 0.016 0.000 0.845 342 Q CB -0.509 28.243 28.738 0.023 0.000 0.913 342 Q HN 0.242 nan 8.270 nan 0.000 0.420 343 Q N -0.348 119.516 119.800 0.107 0.000 2.268 343 Q HA -0.155 4.179 4.340 -0.010 0.000 0.210 343 Q C 1.735 177.844 176.000 0.182 0.000 0.988 343 Q CA 1.347 57.231 55.803 0.136 0.000 0.883 343 Q CB -0.544 28.284 28.738 0.149 0.000 0.911 343 Q HN 0.395 nan 8.270 nan 0.000 0.430 344 F N -1.000 118.984 119.950 0.057 0.000 2.187 344 F HA -0.013 4.509 4.527 -0.008 0.000 0.295 344 F C 1.393 177.224 175.800 0.052 0.000 1.091 344 F CA 0.828 58.882 58.000 0.091 0.000 1.308 344 F CB 0.074 39.184 39.000 0.184 0.000 1.030 344 F HN 0.058 nan 8.300 nan 0.000 0.487 345 L N 0.359 121.717 121.223 0.225 0.000 2.291 345 L HA -0.151 4.182 4.340 -0.010 0.000 0.214 345 L C 1.995 178.871 176.870 0.010 0.000 1.120 345 L CA 0.449 55.362 54.840 0.122 0.000 0.799 345 L CB -0.801 41.362 42.059 0.175 0.000 0.925 345 L HN 0.144 nan 8.230 nan 0.000 0.446 346 N N 0.034 118.745 118.700 0.018 0.000 2.028 346 N HA -0.145 4.588 4.740 -0.010 0.000 0.194 346 N C 1.876 177.362 175.510 -0.039 0.000 1.050 346 N CA 1.362 54.413 53.050 0.003 0.000 0.848 346 N CB -0.726 37.778 38.487 0.028 0.000 1.038 346 N HN 0.066 nan 8.380 nan 0.000 0.423 347 V N 1.037 120.917 119.914 -0.058 0.000 2.626 347 V HA -0.035 4.079 4.120 -0.010 0.000 0.252 347 V C 0.891 176.870 176.094 -0.192 0.000 1.067 347 V CA 0.687 62.947 62.300 -0.067 0.000 1.081 347 V CB -0.147 31.684 31.823 0.014 0.000 0.686 347 V HN -0.001 nan 8.190 nan 0.000 0.468 348 V N 0.901 120.593 119.914 -0.370 0.000 2.539 348 V HA 0.304 4.418 4.120 -0.010 0.000 0.292 348 V C -0.219 175.714 176.094 -0.268 0.000 1.045 348 V CA -0.932 61.056 62.300 -0.521 0.000 0.945 348 V CB 1.634 32.870 31.823 -0.979 0.000 0.993 348 V HN 0.399 nan 8.190 nan 0.000 0.464 349 K N 4.878 125.163 120.400 -0.191 0.000 2.263 349 K HA 0.539 4.853 4.320 -0.010 0.000 0.282 349 K C -0.985 175.532 176.600 -0.138 0.000 1.089 349 K CA -0.159 56.060 56.287 -0.114 0.000 0.907 349 K CB 0.188 32.655 32.500 -0.054 0.000 1.148 349 K HN 0.390 nan 8.250 nan 0.000 0.470 350 I N 4.969 125.427 120.570 -0.187 0.000 2.322 350 I HA 0.147 4.311 4.170 -0.010 0.000 0.292 350 I C -1.877 174.039 176.117 -0.335 0.000 1.060 350 I CA -2.198 58.908 61.300 -0.324 0.000 1.309 350 I CB -0.025 37.818 38.000 -0.261 0.000 1.415 350 I HN 0.470 nan 8.210 nan 0.000 0.492 351 P HA -0.056 nan 4.420 nan 0.000 0.261 351 P C -1.893 175.267 177.300 -0.234 0.000 1.165 351 P CA -0.802 62.113 63.100 -0.308 0.000 0.759 351 P CB -0.046 31.438 31.700 -0.360 0.000 0.772 352 P HA -0.181 nan 4.420 nan 0.000 0.218 352 P C 1.397 178.631 177.300 -0.111 0.000 1.148 352 P CA 1.592 64.622 63.100 -0.116 0.000 0.822 352 P CB -0.183 31.464 31.700 -0.088 0.000 0.784 353 T N -0.470 114.011 114.554 -0.121 0.000 3.098 353 T HA 0.028 4.372 4.350 -0.010 0.000 0.266 353 T C 0.962 175.588 174.700 -0.123 0.000 1.145 353 T CA 0.002 62.035 62.100 -0.113 0.000 1.092 353 T CB -0.734 68.071 68.868 -0.105 0.000 0.908 353 T HN 0.125 nan 8.240 nan 0.000 0.526 354 I N -0.667 119.823 120.570 -0.134 0.000 2.533 354 I HA 0.623 4.787 4.170 -0.010 0.000 0.290 354 I C -0.755 175.345 176.117 -0.029 0.000 1.056 354 I CA -1.298 59.948 61.300 -0.090 0.000 1.057 354 I CB 2.073 40.010 38.000 -0.106 0.000 1.240 354 I HN -0.194 nan 8.210 nan 0.000 0.423 355 R N 5.200 125.718 120.500 0.031 0.000 2.573 355 R HA 0.536 4.870 4.340 -0.010 0.000 0.272 355 R C -0.893 175.507 176.300 0.167 0.000 1.009 355 R CA -0.317 55.830 56.100 0.078 0.000 1.059 355 R CB 0.867 31.201 30.300 0.056 0.000 1.112 355 R HN 0.885 nan 8.270 nan 0.000 0.517 356 H N 0.477 119.521 119.070 -0.044 0.000 2.941 356 H HA 0.627 5.178 4.556 -0.009 0.000 0.344 356 H C -1.483 173.733 175.328 -0.187 0.000 1.235 356 H CA -1.114 54.818 56.048 -0.194 0.000 1.149 356 H CB 1.488 31.058 29.762 -0.320 0.000 1.885 356 H HN 0.533 nan 8.280 nan 0.000 0.558 357 K N 0.753 120.858 120.400 -0.492 0.000 2.562 357 K HA 0.452 4.766 4.320 -0.010 0.000 0.267 357 K C -1.070 175.277 176.600 -0.422 0.000 0.938 357 K CA -0.653 55.373 56.287 -0.436 0.000 0.840 357 K CB 2.722 35.087 32.500 -0.226 0.000 1.390 357 K HN 0.419 nan 8.250 nan 0.000 0.428 358 L N 1.260 122.263 121.223 -0.366 0.000 2.334 358 L HA 0.829 5.163 4.340 -0.010 0.000 0.275 358 L C 0.477 177.163 176.870 -0.306 0.000 1.036 358 L CA -0.652 53.987 54.840 -0.335 0.000 0.807 358 L CB 1.507 43.361 42.059 -0.341 0.000 1.231 358 L HN 0.903 nan 8.230 nan 0.000 0.438 359 G N 0.882 109.452 108.800 -0.384 0.000 2.561 359 G HA2 0.643 4.596 3.960 -0.010 0.000 0.310 359 G HA3 0.643 4.596 3.960 -0.010 0.000 0.310 359 G C -2.038 172.502 174.900 -0.600 0.000 1.292 359 G CA -0.474 44.387 45.100 -0.399 0.000 0.811 359 G HN 0.293 nan 8.290 nan 0.000 0.482 360 F N 0.584 120.542 119.950 0.013 0.000 2.569 360 F HA 0.634 5.169 4.527 0.013 0.000 0.312 360 F C 0.579 176.384 175.800 0.008 0.000 1.109 360 F CA -0.957 57.050 58.000 0.011 0.000 0.919 360 F CB 2.404 41.403 39.000 -0.001 0.000 1.211 360 F HN 0.539 nan 8.300 nan 0.000 0.446 361 M N 0.394 120.095 119.600 0.169 0.000 2.444 361 M HA 0.590 5.063 4.480 -0.010 0.000 0.319 361 M C 0.275 176.617 176.300 0.070 0.000 1.183 361 M CA -0.823 54.523 55.300 0.076 0.000 1.032 361 M CB 1.602 34.212 32.600 0.017 0.000 1.569 361 M HN 0.637 nan 8.290 nan 0.000 0.468 362 S N 2.043 117.718 115.700 -0.042 0.000 3.341 362 S HA -0.120 4.343 4.470 -0.010 0.000 0.414 362 S C -0.040 174.388 174.600 -0.288 0.000 0.869 362 S CA 1.086 59.155 58.200 -0.217 0.000 1.349 362 S CB -0.590 62.512 63.200 -0.164 0.000 0.938 362 S HN 1.062 nan 8.310 nan 0.000 0.615 363 M N 1.788 121.223 119.600 -0.274 0.000 1.342 363 M HA -0.126 4.348 4.480 -0.010 0.000 0.284 363 M C 0.621 176.840 176.300 -0.136 0.000 2.094 363 M CA 1.989 57.180 55.300 -0.181 0.000 0.529 363 M CB -1.566 30.924 32.600 -0.184 0.000 2.342 363 M HN 0.965 nan 8.290 nan 0.000 0.655 364 H N 1.874 120.944 119.070 -0.001 0.000 2.563 364 H HA 0.456 4.998 4.556 -0.022 0.000 0.272 364 H C 1.550 176.870 175.328 -0.013 0.000 1.005 364 H CA 1.189 57.233 56.048 -0.007 0.000 1.171 364 H CB -0.893 28.865 29.762 -0.007 0.000 1.351 364 H HN 0.504 nan 8.280 nan 0.000 0.602 365 L N 0.268 121.471 121.223 -0.034 0.000 2.591 365 L HA 0.105 4.439 4.340 -0.010 0.000 0.228 365 L C 0.448 177.304 176.870 -0.024 0.000 1.133 365 L CA -0.167 54.673 54.840 0.001 0.000 0.880 365 L CB -0.002 42.027 42.059 -0.050 0.000 1.033 365 L HN 0.259 nan 8.230 nan 0.000 0.450 366 L N 0.000 121.207 121.223 -0.026 0.000 2.949 366 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 366 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 366 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502