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_E 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 0.000 174.611 174.600 0.019 0.000 1.055 281 S CA 0.000 58.207 58.200 0.012 0.000 1.107 281 S CB 0.000 63.222 63.200 0.036 0.000 0.593 282 S N 1.084 116.784 115.700 -0.001 0.000 2.593 282 S HA 0.554 5.024 4.470 -0.000 0.000 0.217 282 S C 0.872 175.489 174.600 0.027 0.000 0.966 282 S CA 0.347 58.560 58.200 0.022 0.000 0.914 282 S CB 0.243 63.447 63.200 0.008 0.000 0.776 282 S HN 1.247 nan 8.310 nan 0.000 0.523 283 A N 1.135 123.956 122.820 0.002 0.000 2.374 283 A HA 0.698 5.018 4.320 -0.000 0.000 0.317 283 A C -0.300 177.339 177.584 0.092 0.000 1.094 283 A CA -0.582 51.482 52.037 0.044 0.000 0.765 283 A CB 1.052 19.976 19.000 -0.126 0.000 1.268 283 A HN 0.105 nan 8.150 nan 0.000 0.438 284 T N 3.938 118.578 114.554 0.144 0.000 2.749 284 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 284 T C -2.674 172.129 174.700 0.171 0.000 0.970 284 T CA -0.891 61.284 62.100 0.125 0.000 0.980 284 T CB 1.034 69.951 68.868 0.081 0.000 0.924 284 T HN 0.427 nan 8.240 nan 0.000 0.456 285 P HA 0.359 nan 4.420 nan 0.000 0.271 285 P C -0.496 176.958 177.300 0.257 0.000 1.216 285 P CA -0.432 62.775 63.100 0.179 0.000 0.776 285 P CB 0.334 32.106 31.700 0.121 0.000 0.881 286 I N -0.759 119.932 120.570 0.200 0.000 2.969 286 I HA 0.681 4.851 4.170 -0.000 0.000 0.307 286 I C -1.437 174.767 176.117 0.144 0.000 1.149 286 I CA -1.446 59.991 61.300 0.227 0.000 1.008 286 I CB 2.547 40.616 38.000 0.115 0.000 1.232 286 I HN -0.081 nan 8.210 nan 0.000 0.435 287 V N 3.507 123.522 119.914 0.168 0.000 2.495 287 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 287 V C -0.247 175.757 176.094 -0.151 0.000 1.031 287 V CA -0.462 61.775 62.300 -0.105 0.000 0.871 287 V CB 1.466 33.086 31.823 -0.338 0.000 0.988 287 V HN 0.766 nan 8.190 nan 0.000 0.432 288 Q N 2.983 122.678 119.800 -0.176 0.000 2.274 288 Q HA 0.530 4.870 4.340 -0.000 0.000 0.256 288 Q C -1.514 174.330 176.000 -0.261 0.000 0.927 288 Q CA -0.248 55.496 55.803 -0.097 0.000 0.939 288 Q CB 1.309 30.041 28.738 -0.010 0.000 1.201 288 Q HN 0.652 nan 8.270 nan 0.000 0.426 289 F N 1.839 121.824 119.950 0.057 0.000 2.443 289 F HA 0.346 4.873 4.527 0.000 0.000 0.335 289 F C 0.326 176.097 175.800 -0.047 0.000 1.104 289 F CA -0.555 57.474 58.000 0.048 0.000 1.013 289 F CB 1.431 40.504 39.000 0.122 0.000 1.136 289 F HN 0.291 nan 8.300 nan 0.000 0.470 290 Q N 1.857 121.712 119.800 0.092 0.000 2.356 290 Q HA 0.787 5.127 4.340 -0.000 0.000 0.270 290 Q C -0.176 175.807 176.000 -0.028 0.000 1.058 290 Q CA -0.998 54.796 55.803 -0.016 0.000 0.802 290 Q CB 2.893 31.574 28.738 -0.093 0.000 1.303 290 Q HN 0.952 nan 8.270 nan 0.000 0.444 291 G N 0.854 109.585 108.800 -0.115 0.000 2.333 291 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.288 291 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.288 291 G C -1.517 172.964 174.900 -0.699 0.000 1.286 291 G CA -0.844 44.074 45.100 -0.304 0.000 0.865 291 G HN 0.446 nan 8.290 nan 0.000 0.506 292 E N 0.305 120.046 120.200 -0.765 0.000 2.414 292 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 292 E C 1.903 178.327 176.600 -0.295 0.000 1.000 292 E CA 0.598 56.639 56.400 -0.599 0.000 0.914 292 E CB 1.110 30.632 29.700 -0.296 0.000 0.948 292 E HN 0.633 nan 8.360 nan 0.000 0.444 293 S N 4.433 120.016 115.700 -0.195 0.000 2.382 293 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 293 S C 1.254 175.791 174.600 -0.106 0.000 1.027 293 S CA 1.081 59.210 58.200 -0.118 0.000 0.991 293 S CB -0.087 63.075 63.200 -0.063 0.000 0.823 293 S HN 0.543 nan 8.310 nan 0.000 0.469 294 N N 1.459 120.099 118.700 -0.100 0.000 2.120 294 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 294 N C 1.947 177.392 175.510 -0.110 0.000 1.024 294 N CA 1.534 54.524 53.050 -0.101 0.000 0.852 294 N CB -1.007 37.434 38.487 -0.075 0.000 1.003 294 N HN 0.482 nan 8.380 nan 0.000 0.424 295 C N 1.297 120.533 119.300 -0.106 0.000 2.403 295 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 295 C C 2.885 177.830 174.990 -0.075 0.000 1.248 295 C CA 0.380 59.339 59.018 -0.098 0.000 1.762 295 C CB -1.373 26.294 27.740 -0.122 0.000 2.014 295 C HN 0.392 nan 8.230 nan 0.000 0.486 296 L N 0.295 121.470 121.223 -0.081 0.000 2.072 296 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 296 L C 2.593 179.433 176.870 -0.050 0.000 1.079 296 L CA 1.434 56.261 54.840 -0.022 0.000 0.752 296 L CB -0.523 41.516 42.059 -0.034 0.000 0.906 296 L HN 0.342 nan 8.230 nan 0.000 0.436 297 K N -0.692 119.620 120.400 -0.146 0.000 2.057 297 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 297 K C 2.293 178.588 176.600 -0.509 0.000 1.049 297 K CA 1.562 57.653 56.287 -0.327 0.000 0.931 297 K CB -0.615 31.683 32.500 -0.337 0.000 0.714 297 K HN 0.334 nan 8.250 nan 0.000 0.440 298 C N 0.698 119.821 119.300 -0.295 0.000 2.413 298 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 298 C C 2.377 177.355 174.990 -0.020 0.000 1.228 298 C CA 0.685 59.600 59.018 -0.172 0.000 1.731 298 C CB -1.019 26.682 27.740 -0.066 0.000 2.042 298 C HN 0.497 nan 8.230 nan 0.000 0.468 299 F N 2.319 122.170 119.950 -0.166 0.000 2.126 299 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 299 F C 2.596 178.326 175.800 -0.117 0.000 1.096 299 F CA 2.283 60.194 58.000 -0.149 0.000 1.255 299 F CB -0.930 37.936 39.000 -0.224 0.000 0.997 299 F HN 0.332 nan 8.300 nan 0.000 0.479 300 R N -0.986 119.399 120.500 -0.192 0.000 2.105 300 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 300 R C 2.155 178.497 176.300 0.071 0.000 1.135 300 R CA 1.928 57.917 56.100 -0.186 0.000 0.967 300 R CB -0.914 29.353 30.300 -0.056 0.000 0.861 300 R HN 0.255 nan 8.270 nan 0.000 0.442 301 Y N 0.897 121.147 120.300 -0.082 0.000 2.114 301 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 301 Y C 2.544 178.413 175.900 -0.052 0.000 1.143 301 Y CA 1.501 59.575 58.100 -0.042 0.000 1.135 301 Y CB -1.080 37.372 38.460 -0.015 0.000 0.980 301 Y HN 0.126 nan 8.280 nan 0.000 0.499 302 R N 1.003 121.572 120.500 0.115 0.000 2.096 302 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 302 R C 1.700 177.999 176.300 -0.002 0.000 1.139 302 R CA 1.344 57.471 56.100 0.044 0.000 0.952 302 R CB -1.038 29.315 30.300 0.088 0.000 0.854 302 R HN 0.383 nan 8.270 nan 0.000 0.436 303 L N 1.351 122.510 121.223 -0.107 0.000 2.879 303 L HA -0.124 4.216 4.340 -0.000 0.000 0.254 303 L C 1.087 178.075 176.870 0.197 0.000 1.157 303 L CA 0.862 55.688 54.840 -0.023 0.000 0.886 303 L CB -0.960 40.837 42.059 -0.437 0.000 1.076 303 L HN 0.418 nan 8.230 nan 0.000 0.446 304 D N 0.800 121.209 120.400 0.015 0.000 5.760 304 D HA -0.330 4.310 4.640 -0.000 0.000 0.282 304 D C 1.802 178.066 176.300 -0.059 0.000 1.922 304 D CA 2.214 56.198 54.000 -0.027 0.000 0.781 304 D CB 0.109 40.891 40.800 -0.030 0.000 0.388 304 D HN 0.206 nan 8.370 nan 0.000 1.157 305 K N -1.792 118.514 120.400 -0.157 0.000 2.365 305 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 305 K C 0.969 177.353 176.600 -0.361 0.000 1.079 305 K CA 0.537 56.612 56.287 -0.353 0.000 0.979 305 K CB 0.234 32.352 32.500 -0.636 0.000 0.929 305 K HN 0.493 nan 8.250 nan 0.000 0.523 306 H N 0.123 119.250 119.070 0.095 0.000 2.510 306 H HA 0.302 4.858 4.556 -0.000 0.000 0.266 306 H C 1.149 176.495 175.328 0.031 0.000 1.146 306 H CA -0.175 55.865 56.048 -0.013 0.000 0.993 306 H CB 0.608 30.342 29.762 -0.047 0.000 1.727 306 H HN 0.016 nan 8.280 nan 0.000 0.590 307 R N 0.684 121.267 120.500 0.139 0.000 2.096 307 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 307 R C 2.138 178.267 176.300 -0.285 0.000 1.139 307 R CA 1.764 57.775 56.100 -0.149 0.000 0.952 307 R CB -0.335 29.916 30.300 -0.082 0.000 0.854 307 R HN 0.519 nan 8.270 nan 0.000 0.436 308 H N 0.254 119.306 119.070 -0.031 0.000 2.518 308 H HA -0.075 4.481 4.556 -0.000 0.000 0.289 308 H C 1.389 176.797 175.328 0.134 0.000 1.051 308 H CA 0.934 56.995 56.048 0.021 0.000 1.280 308 H CB -0.265 29.523 29.762 0.043 0.000 1.380 308 H HN 0.252 nan 8.280 nan 0.000 0.566 309 L N 0.313 121.459 121.223 -0.129 0.000 2.629 309 L HA 0.205 4.545 4.340 -0.000 0.000 0.230 309 L C -0.316 176.922 176.870 0.613 0.000 1.151 309 L CA -0.231 54.758 54.840 0.249 0.000 0.924 309 L CB -0.064 42.115 42.059 0.201 0.000 1.137 309 L HN 0.196 nan 8.230 nan 0.000 0.457 310 F N -5.248 114.809 119.950 0.178 0.000 2.773 310 F HA 0.446 4.973 4.527 -0.000 0.000 0.314 310 F C -0.166 175.559 175.800 -0.126 0.000 1.160 310 F CA -1.121 56.817 58.000 -0.104 0.000 0.920 310 F CB 0.887 39.658 39.000 -0.380 0.000 1.323 310 F HN -0.295 nan 8.300 nan 0.000 0.457 311 D N 0.759 120.953 120.400 -0.343 0.000 2.733 311 D HA 0.344 4.983 4.640 -0.000 0.000 0.262 311 D C -0.022 176.149 176.300 -0.215 0.000 1.497 311 D CA 0.839 54.577 54.000 -0.437 0.000 1.101 311 D CB 0.187 40.519 40.800 -0.781 0.000 1.014 311 D HN 0.486 nan 8.370 nan 0.000 0.319 312 L N 0.912 122.084 121.223 -0.084 0.000 2.352 312 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 312 L C -0.125 176.833 176.870 0.146 0.000 1.034 312 L CA -0.842 54.020 54.840 0.037 0.000 0.806 312 L CB 2.196 44.241 42.059 -0.024 0.000 1.244 312 L HN 0.206 nan 8.230 nan 0.000 0.447 313 I N 0.698 121.361 120.570 0.155 0.000 2.619 313 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 313 I C 0.089 176.250 176.117 0.074 0.000 1.100 313 I CA -0.150 61.201 61.300 0.085 0.000 1.043 313 I CB 2.185 40.226 38.000 0.068 0.000 1.239 313 I HN 0.787 nan 8.210 nan 0.000 0.420 314 S N 4.396 120.147 115.700 0.084 0.000 2.632 314 S HA 0.469 4.939 4.470 -0.000 0.000 0.267 314 S C 0.309 174.979 174.600 0.117 0.000 1.276 314 S CA -0.358 57.901 58.200 0.097 0.000 0.998 314 S CB 1.322 64.608 63.200 0.145 0.000 0.953 314 S HN 0.748 nan 8.310 nan 0.000 0.547 315 S N 0.898 116.662 115.700 0.108 0.000 2.598 315 S HA 0.307 4.777 4.470 -0.000 0.000 0.256 315 S C 0.447 175.169 174.600 0.203 0.000 1.350 315 S CA -0.190 58.083 58.200 0.122 0.000 0.984 315 S CB -0.693 62.561 63.200 0.090 0.000 0.930 315 S HN 1.199 nan 8.310 nan 0.000 0.577 316 T N 0.363 115.002 114.554 0.141 0.000 2.884 316 T HA 0.501 4.851 4.350 -0.000 0.000 0.298 316 T C -0.044 174.777 174.700 0.203 0.000 0.998 316 T CA -0.845 61.323 62.100 0.113 0.000 1.124 316 T CB -0.001 68.885 68.868 0.031 0.000 0.931 316 T HN 0.904 nan 8.240 nan 0.000 0.531 317 W N 3.166 124.447 121.300 -0.032 0.000 3.018 317 W HA 0.624 5.284 4.660 -0.000 0.000 0.352 317 W C -1.049 175.425 176.519 -0.076 0.000 1.230 317 W CA -1.047 56.233 57.345 -0.108 0.000 1.162 317 W CB 0.810 30.134 29.460 -0.227 0.000 1.483 317 W HN 0.988 nan 8.180 nan 0.000 0.584 318 H N -2.310 116.727 119.070 -0.056 0.000 2.990 318 H HA 0.349 4.905 4.556 0.000 0.000 0.336 318 H C -1.817 173.406 175.328 -0.175 0.000 1.306 318 H CA -1.122 54.752 56.048 -0.290 0.000 1.118 318 H CB 0.749 30.434 29.762 -0.128 0.000 1.856 318 H HN 0.553 nan 8.280 nan 0.000 0.538 319 W N 1.007 122.348 121.300 0.069 0.000 2.485 319 W HA 0.501 5.161 4.660 0.000 0.000 0.315 319 W C 0.496 177.089 176.519 0.124 0.000 1.304 319 W CA -0.453 56.932 57.345 0.067 0.000 1.345 319 W CB 0.765 30.215 29.460 -0.018 0.000 1.368 319 W HN 0.749 nan 8.180 nan 0.000 0.497 320 A N 3.750 126.718 122.820 0.247 0.000 3.019 320 A HA 0.392 4.712 4.320 -0.000 0.000 0.262 320 A C 0.284 177.983 177.584 0.191 0.000 1.509 320 A CA -0.189 51.969 52.037 0.202 0.000 1.159 320 A CB -0.569 18.464 19.000 0.055 0.000 1.042 320 A HN 0.433 nan 8.150 nan 0.000 0.641 321 S N 0.156 115.979 115.700 0.205 0.000 2.748 321 S HA 0.659 5.129 4.470 -0.000 0.000 0.299 321 S C -1.523 173.132 174.600 0.092 0.000 1.119 321 S CA -1.019 57.256 58.200 0.125 0.000 0.997 321 S CB -0.152 63.108 63.200 0.100 0.000 1.223 321 S HN 0.446 nan 8.310 nan 0.000 0.541 322 P HA -0.218 nan 4.420 nan 0.000 0.298 322 P C 0.282 177.589 177.300 0.012 0.000 1.953 322 P CA 0.582 63.698 63.100 0.026 0.000 1.751 322 P CB -0.015 31.697 31.700 0.021 0.000 0.261 323 K N -3.221 117.174 120.400 -0.009 0.000 2.140 323 K HA -0.312 4.008 4.320 -0.000 0.000 0.322 323 K C 1.235 177.800 176.600 -0.057 0.000 1.645 323 K CA 1.343 57.606 56.287 -0.039 0.000 0.779 323 K CB -1.789 30.677 32.500 -0.057 0.000 0.959 323 K HN 0.546 nan 8.250 nan 0.000 0.857 324 A N 1.446 124.203 122.820 -0.105 0.000 2.021 324 A HA -0.123 4.197 4.320 -0.000 0.000 0.206 324 A C -0.840 176.706 177.584 -0.062 0.000 1.210 324 A CA 2.417 54.394 52.037 -0.101 0.000 0.733 324 A CB -1.716 17.192 19.000 -0.154 0.000 0.839 324 A HN 0.666 nan 8.150 nan 0.000 0.495 325 P HA 0.529 nan 4.420 nan 0.000 0.346 325 P C -0.245 177.022 177.300 -0.056 0.000 1.263 325 P CA 0.272 63.392 63.100 0.035 0.000 0.777 325 P CB 0.373 32.205 31.700 0.220 0.000 1.541 326 H N -1.624 117.506 119.070 0.101 0.000 2.311 326 H HA 0.386 4.942 4.556 -0.000 0.000 0.289 326 H C 0.751 176.085 175.328 0.010 0.000 1.022 326 H CA 0.411 56.483 56.048 0.041 0.000 1.416 326 H CB -0.008 29.781 29.762 0.045 0.000 1.480 326 H HN 0.379 nan 8.280 nan 0.000 0.609 327 K N -1.640 118.798 120.400 0.063 0.000 1.004 327 K HA 0.010 4.330 4.320 -0.000 0.000 0.064 327 K C -0.409 176.207 176.600 0.027 0.000 2.405 327 K CA -0.029 56.250 56.287 -0.014 0.000 0.969 327 K CB -0.605 31.837 32.500 -0.097 0.000 2.678 327 K HN 0.328 nan 8.250 nan 0.000 0.315 328 H N 0.623 119.824 119.070 0.217 0.000 2.570 328 H HA 0.746 5.302 4.556 -0.000 0.000 0.342 328 H C -0.285 175.070 175.328 0.045 0.000 1.245 328 H CA -0.815 55.290 56.048 0.094 0.000 1.318 328 H CB 1.695 31.487 29.762 0.050 0.000 1.694 328 H HN 0.383 nan 8.280 nan 0.000 0.592 329 A N 1.255 124.137 122.820 0.103 0.000 2.287 329 A HA 0.512 4.832 4.320 -0.000 0.000 0.273 329 A C -0.583 176.900 177.584 -0.168 0.000 1.091 329 A CA -0.148 51.852 52.037 -0.062 0.000 0.817 329 A CB 0.175 19.133 19.000 -0.072 0.000 1.069 329 A HN 0.553 nan 8.150 nan 0.000 0.492 330 I N -0.075 120.258 120.570 -0.394 0.000 2.722 330 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 330 I C -1.152 174.724 176.117 -0.401 0.000 1.161 330 I CA -0.749 60.225 61.300 -0.544 0.000 1.032 330 I CB 2.376 39.626 38.000 -1.250 0.000 1.244 330 I HN 0.291 nan 8.210 nan 0.000 0.421 331 V N 3.378 123.262 119.914 -0.050 0.000 2.531 331 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 331 V C -0.243 176.029 176.094 0.297 0.000 1.034 331 V CA -0.435 61.965 62.300 0.167 0.000 0.865 331 V CB 2.226 34.140 31.823 0.152 0.000 0.995 331 V HN 0.759 nan 8.190 nan 0.000 0.424 332 T N 4.599 119.373 114.554 0.366 0.000 2.767 332 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 332 T C -0.271 174.519 174.700 0.150 0.000 0.963 332 T CA -0.297 61.969 62.100 0.277 0.000 1.019 332 T CB 1.371 70.407 68.868 0.280 0.000 0.923 332 T HN 0.355 nan 8.240 nan 0.000 0.468 333 V N 4.016 123.992 119.914 0.102 0.000 2.459 333 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 333 V C 0.655 176.643 176.094 -0.177 0.000 1.029 333 V CA -0.907 61.334 62.300 -0.099 0.000 0.874 333 V CB 1.749 33.447 31.823 -0.209 0.000 0.985 333 V HN 1.084 nan 8.190 nan 0.000 0.438 334 T N 1.579 115.966 114.554 -0.279 0.000 2.950 334 T HA 0.790 5.140 4.350 -0.000 0.000 0.288 334 T C -1.099 173.216 174.700 -0.641 0.000 1.035 334 T CA -0.531 61.413 62.100 -0.259 0.000 1.028 334 T CB 1.608 70.406 68.868 -0.116 0.000 1.109 334 T HN 0.365 nan 8.240 nan 0.000 0.514 335 Y N -0.765 119.502 120.300 -0.055 0.000 2.545 335 Y HA 0.425 4.975 4.550 -0.000 0.000 0.348 335 Y C 1.381 177.232 175.900 -0.083 0.000 1.002 335 Y CA -1.108 56.963 58.100 -0.049 0.000 1.039 335 Y CB 1.713 40.182 38.460 0.014 0.000 1.271 335 Y HN 0.753 nan 8.280 nan 0.000 0.467 336 H N 0.374 119.553 119.070 0.182 0.000 2.547 336 H HA 0.126 4.682 4.556 -0.000 0.000 0.272 336 H C -0.001 175.399 175.328 0.121 0.000 0.989 336 H CA 1.070 57.187 56.048 0.116 0.000 1.214 336 H CB 0.414 30.227 29.762 0.084 0.000 1.389 336 H HN 0.507 nan 8.280 nan 0.000 0.577 337 S N -1.261 114.591 115.700 0.252 0.000 2.622 337 S HA 0.090 4.560 4.470 -0.000 0.000 0.275 337 S C 0.300 174.975 174.600 0.125 0.000 1.112 337 S CA -0.893 57.405 58.200 0.164 0.000 0.837 337 S CB 1.669 64.953 63.200 0.139 0.000 1.082 337 S HN 0.096 nan 8.310 nan 0.000 0.456 338 E N 0.824 121.067 120.200 0.071 0.000 2.160 338 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 338 E C 1.575 178.183 176.600 0.012 0.000 0.991 338 E CA 1.453 57.865 56.400 0.019 0.000 0.810 338 E CB -0.085 29.625 29.700 0.017 0.000 0.742 338 E HN 0.763 nan 8.360 nan 0.000 0.466 339 E N 0.761 120.989 120.200 0.047 0.000 2.077 339 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 339 E C 2.176 178.824 176.600 0.081 0.000 0.989 339 E CA 0.949 57.382 56.400 0.055 0.000 0.800 339 E CB 0.080 29.816 29.700 0.059 0.000 0.746 339 E HN 0.193 nan 8.360 nan 0.000 0.452 340 Q N 0.600 120.477 119.800 0.128 0.000 2.084 340 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 340 Q C 2.268 178.375 176.000 0.177 0.000 0.978 340 Q CA 1.442 57.368 55.803 0.206 0.000 0.844 340 Q CB -0.068 28.859 28.738 0.315 0.000 0.898 340 Q HN 0.103 nan 8.270 nan 0.000 0.426 341 R N 0.038 120.505 120.500 -0.055 0.000 2.083 341 R HA -0.245 4.095 4.340 -0.000 0.000 0.237 341 R C 2.354 178.533 176.300 -0.202 0.000 1.137 341 R CA 2.004 57.755 56.100 -0.583 0.000 0.951 341 R CB -0.202 29.613 30.300 -0.808 0.000 0.851 341 R HN 0.203 nan 8.270 nan 0.000 0.434 342 Q N 0.615 120.372 119.800 -0.072 0.000 2.096 342 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 342 Q C 1.978 178.018 176.000 0.067 0.000 0.982 342 Q CA 2.014 57.819 55.803 0.005 0.000 0.850 342 Q CB -0.151 28.593 28.738 0.011 0.000 0.901 342 Q HN 0.481 nan 8.270 nan 0.000 0.422 343 Q N -1.268 118.592 119.800 0.100 0.000 2.084 343 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 343 Q C 1.882 177.972 176.000 0.150 0.000 0.978 343 Q CA 1.419 57.295 55.803 0.120 0.000 0.844 343 Q CB -0.260 28.562 28.738 0.140 0.000 0.898 343 Q HN 0.516 nan 8.270 nan 0.000 0.426 344 F N 0.983 120.968 119.950 0.059 0.000 2.043 344 F HA -0.292 4.235 4.527 0.000 0.000 0.297 344 F C 1.817 177.622 175.800 0.007 0.000 1.121 344 F CA 1.618 59.661 58.000 0.071 0.000 1.199 344 F CB -0.207 38.933 39.000 0.234 0.000 0.968 344 F HN 0.035 nan 8.300 nan 0.000 0.478 345 L N 0.219 121.661 121.223 0.364 0.000 2.261 345 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 345 L C 1.812 178.706 176.870 0.040 0.000 1.114 345 L CA 1.749 56.696 54.840 0.178 0.000 0.777 345 L CB -0.885 41.237 42.059 0.104 0.000 0.910 345 L HN 0.317 nan 8.230 nan 0.000 0.440 346 N N -1.207 117.512 118.700 0.031 0.000 2.300 346 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 346 N C 1.606 177.098 175.510 -0.029 0.000 1.016 346 N CA 0.729 53.784 53.050 0.008 0.000 0.876 346 N CB 0.295 38.798 38.487 0.027 0.000 0.979 346 N HN 0.087 nan 8.380 nan 0.000 0.432 347 V N 0.158 120.022 119.914 -0.083 0.000 2.922 347 V HA 0.097 4.217 4.120 -0.000 0.000 0.242 347 V C 0.621 176.590 176.094 -0.207 0.000 1.094 347 V CA 0.390 62.626 62.300 -0.106 0.000 1.106 347 V CB 0.426 32.202 31.823 -0.078 0.000 0.799 347 V HN -0.058 nan 8.190 nan 0.000 0.474 348 V N 2.140 121.816 119.914 -0.396 0.000 2.408 348 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 348 V C 0.238 176.202 176.094 -0.217 0.000 1.047 348 V CA -0.633 61.355 62.300 -0.520 0.000 0.937 348 V CB 0.638 31.806 31.823 -1.091 0.000 0.999 348 V HN 0.373 nan 8.190 nan 0.000 0.472 349 K N 5.237 125.570 120.400 -0.110 0.000 2.379 349 K HA 0.372 4.692 4.320 -0.000 0.000 0.284 349 K C -0.459 176.109 176.600 -0.053 0.000 1.044 349 K CA 0.153 56.410 56.287 -0.050 0.000 0.974 349 K CB 0.543 33.033 32.500 -0.016 0.000 0.962 349 K HN 0.551 nan 8.250 nan 0.000 0.474 350 I N 6.181 126.690 120.570 -0.101 0.000 2.315 350 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 350 I C -1.882 174.087 176.117 -0.247 0.000 1.006 350 I CA -2.392 58.753 61.300 -0.259 0.000 1.265 350 I CB 1.042 38.976 38.000 -0.110 0.000 1.387 350 I HN 0.381 nan 8.210 nan 0.000 0.475 351 P HA 0.065 nan 4.420 nan 0.000 0.268 351 P C -2.014 175.192 177.300 -0.155 0.000 1.208 351 P CA -0.951 62.020 63.100 -0.215 0.000 0.777 351 P CB -0.049 31.507 31.700 -0.241 0.000 0.875 352 P HA -0.081 nan 4.420 nan 0.000 0.237 352 P C 0.837 178.102 177.300 -0.057 0.000 1.178 352 P CA 1.062 64.127 63.100 -0.058 0.000 0.766 352 P CB -0.371 31.306 31.700 -0.038 0.000 0.876 353 T N -3.314 111.192 114.554 -0.081 0.000 3.148 353 T HA 0.175 4.525 4.350 -0.000 0.000 0.253 353 T C 0.754 175.399 174.700 -0.092 0.000 1.134 353 T CA 0.154 62.208 62.100 -0.077 0.000 1.051 353 T CB -0.512 68.303 68.868 -0.088 0.000 0.959 353 T HN 0.007 nan 8.240 nan 0.000 0.525 354 I N 0.983 121.490 120.570 -0.105 0.000 2.545 354 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 354 I C 0.053 176.174 176.117 0.008 0.000 1.040 354 I CA -1.155 60.096 61.300 -0.081 0.000 1.068 354 I CB 2.316 40.190 38.000 -0.211 0.000 1.251 354 I HN -0.112 nan 8.210 nan 0.000 0.424 355 R N 4.156 124.683 120.500 0.045 0.000 2.828 355 R HA 0.590 4.930 4.340 -0.000 0.000 0.264 355 R C -0.988 175.376 176.300 0.106 0.000 1.022 355 R CA -0.847 55.285 56.100 0.054 0.000 1.021 355 R CB 1.996 32.276 30.300 -0.033 0.000 1.163 355 R HN 0.683 nan 8.270 nan 0.000 0.494 356 H N -0.404 118.622 119.070 -0.075 0.000 2.961 356 H HA 0.525 5.081 4.556 -0.000 0.000 0.371 356 H C -1.369 173.840 175.328 -0.198 0.000 1.190 356 H CA -0.930 54.981 56.048 -0.229 0.000 1.138 356 H CB 2.210 31.762 29.762 -0.349 0.000 1.816 356 H HN 0.389 nan 8.280 nan 0.000 0.551 357 K N 2.612 122.842 120.400 -0.283 0.000 2.502 357 K HA 0.422 4.741 4.320 -0.000 0.000 0.257 357 K C -0.713 175.808 176.600 -0.132 0.000 0.938 357 K CA -0.899 55.247 56.287 -0.236 0.000 0.819 357 K CB 3.103 35.507 32.500 -0.160 0.000 1.333 357 K HN 0.429 nan 8.250 nan 0.000 0.434 358 L N 1.071 122.245 121.223 -0.082 0.000 2.322 358 L HA 0.699 5.039 4.340 -0.000 0.000 0.279 358 L C 0.576 177.440 176.870 -0.010 0.000 1.036 358 L CA -0.543 54.273 54.840 -0.039 0.000 0.807 358 L CB 1.383 43.428 42.059 -0.023 0.000 1.226 358 L HN 0.920 nan 8.230 nan 0.000 0.433 359 G N 1.673 110.483 108.800 0.018 0.000 2.793 359 G HA2 0.638 4.598 3.960 -0.000 0.000 0.248 359 G HA3 0.638 4.598 3.960 -0.000 0.000 0.248 359 G C -1.738 173.245 174.900 0.138 0.000 1.198 359 G CA -0.368 44.766 45.100 0.056 0.000 0.865 359 G HN 0.523 nan 8.290 nan 0.000 0.534 360 F N -0.450 119.521 119.950 0.034 0.000 2.626 360 F HA 0.875 5.402 4.527 0.000 0.000 0.311 360 F C -0.586 175.232 175.800 0.030 0.000 1.088 360 F CA -1.478 56.541 58.000 0.032 0.000 0.949 360 F CB 1.943 40.956 39.000 0.023 0.000 1.322 360 F HN 0.744 nan 8.300 nan 0.000 0.461 361 M N 0.963 120.638 119.600 0.125 0.000 2.575 361 M HA 0.650 5.130 4.480 -0.000 0.000 0.284 361 M C -1.342 175.059 176.300 0.168 0.000 1.253 361 M CA -0.872 54.431 55.300 0.006 0.000 0.861 361 M CB 2.129 34.685 32.600 -0.073 0.000 1.733 361 M HN 0.533 nan 8.290 nan 0.000 0.462 362 S N 1.659 117.395 115.700 0.059 0.000 2.552 362 S HA 0.073 4.543 4.470 -0.000 0.000 0.289 362 S C 0.782 175.274 174.600 -0.180 0.000 1.304 362 S CA -0.344 57.796 58.200 -0.100 0.000 1.063 362 S CB 0.706 63.639 63.200 -0.446 0.000 0.848 362 S HN 0.851 nan 8.310 nan 0.000 0.499 363 M N 2.925 122.479 119.600 -0.077 0.000 2.117 363 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 363 M C 2.098 178.386 176.300 -0.019 0.000 1.065 363 M CA 1.491 56.786 55.300 -0.008 0.000 1.114 363 M CB -0.223 32.418 32.600 0.069 0.000 1.361 363 M HN 0.908 nan 8.290 nan 0.000 0.408 364 H N -0.681 118.411 119.070 0.036 0.000 2.563 364 H HA -0.006 4.550 4.556 0.000 0.000 0.272 364 H C 1.475 176.811 175.328 0.014 0.000 1.005 364 H CA 0.631 56.692 56.048 0.023 0.000 1.171 364 H CB -0.751 29.024 29.762 0.022 0.000 1.351 364 H HN 0.442 nan 8.280 nan 0.000 0.602 365 L N 0.802 121.901 121.223 -0.206 0.000 2.554 365 L HA 0.124 4.464 4.340 -0.000 0.000 0.226 365 L C 1.159 177.992 176.870 -0.060 0.000 1.137 365 L CA 0.048 54.821 54.840 -0.112 0.000 0.863 365 L CB 0.025 41.989 42.059 -0.158 0.000 0.985 365 L HN 0.143 nan 8.230 nan 0.000 0.451 366 L N 0.000 121.199 121.223 -0.040 0.000 2.949 366 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 366 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 366 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502