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_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 0.000 174.613 174.600 0.022 0.000 1.055 281 S CA 0.000 58.202 58.200 0.003 0.000 1.107 281 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 282 S N 1.436 117.144 115.700 0.013 0.000 2.601 282 S HA 0.779 5.251 4.470 0.003 0.000 0.244 282 S C 0.071 174.670 174.600 -0.001 0.000 1.001 282 S CA 0.058 58.276 58.200 0.029 0.000 0.984 282 S CB 0.728 63.969 63.200 0.068 0.000 0.842 282 S HN 1.089 nan 8.310 nan 0.000 0.474 283 A N 1.436 124.261 122.820 0.009 0.000 2.287 283 A HA 0.676 4.997 4.320 0.003 0.000 0.317 283 A C 0.036 177.733 177.584 0.188 0.000 1.220 283 A CA -0.461 51.606 52.037 0.050 0.000 0.835 283 A CB 0.609 19.562 19.000 -0.078 0.000 1.180 283 A HN 0.211 nan 8.150 nan 0.000 0.500 284 T N 5.708 120.372 114.554 0.184 0.000 2.780 284 T HA 0.449 4.801 4.350 0.003 0.000 0.294 284 T C -2.533 172.311 174.700 0.241 0.000 0.949 284 T CA -0.671 61.535 62.100 0.176 0.000 1.074 284 T CB 0.682 69.587 68.868 0.062 0.000 0.910 284 T HN 0.445 nan 8.240 nan 0.000 0.501 285 P HA 0.351 nan 4.420 nan 0.000 0.271 285 P C -0.472 176.810 177.300 -0.031 0.000 1.216 285 P CA -0.315 62.693 63.100 -0.154 0.000 0.771 285 P CB 0.267 31.923 31.700 -0.073 0.000 0.864 286 I N -0.561 119.903 120.570 -0.175 0.000 3.074 286 I HA 0.752 4.924 4.170 0.003 0.000 0.310 286 I C -1.456 174.609 176.117 -0.086 0.000 1.153 286 I CA -1.432 59.863 61.300 -0.008 0.000 0.993 286 I CB 2.555 40.536 38.000 -0.031 0.000 1.237 286 I HN -0.059 nan 8.210 nan 0.000 0.443 287 V N 2.536 122.429 119.914 -0.036 0.000 2.638 287 V HA 0.412 4.534 4.120 0.003 0.000 0.306 287 V C -0.705 175.205 176.094 -0.307 0.000 1.052 287 V CA -0.377 61.773 62.300 -0.249 0.000 0.885 287 V CB 1.669 33.257 31.823 -0.392 0.000 0.999 287 V HN 0.838 nan 8.190 nan 0.000 0.424 288 Q N 3.581 123.200 119.800 -0.302 0.000 2.325 288 Q HA 0.606 4.947 4.340 0.003 0.000 0.262 288 Q C -1.753 174.080 176.000 -0.277 0.000 0.968 288 Q CA -0.410 55.292 55.803 -0.168 0.000 0.877 288 Q CB 1.225 29.945 28.738 -0.029 0.000 1.253 288 Q HN 0.633 nan 8.270 nan 0.000 0.448 289 F N 1.767 121.725 119.950 0.013 0.000 2.425 289 F HA 0.441 4.969 4.527 0.002 0.000 0.331 289 F C 0.366 176.108 175.800 -0.096 0.000 1.085 289 F CA -0.482 57.531 58.000 0.021 0.000 1.028 289 F CB 1.792 40.858 39.000 0.110 0.000 1.177 289 F HN 0.414 nan 8.300 nan 0.000 0.487 290 Q N 0.929 120.774 119.800 0.075 0.000 2.389 290 Q HA 0.758 5.100 4.340 0.003 0.000 0.277 290 Q C -0.471 175.487 176.000 -0.070 0.000 1.082 290 Q CA -1.037 54.720 55.803 -0.076 0.000 0.810 290 Q CB 3.096 31.741 28.738 -0.156 0.000 1.374 290 Q HN 0.945 nan 8.270 nan 0.000 0.422 291 G N 0.714 109.420 108.800 -0.156 0.000 2.324 291 G HA2 -0.002 3.959 3.960 0.003 0.000 0.293 291 G HA3 -0.002 3.959 3.960 0.003 0.000 0.293 291 G C -1.515 173.003 174.900 -0.637 0.000 1.297 291 G CA -0.869 44.068 45.100 -0.272 0.000 0.853 291 G HN 0.427 nan 8.290 nan 0.000 0.535 292 E N 0.343 120.078 120.200 -0.775 0.000 2.608 292 E HA 0.082 4.433 4.350 0.003 0.000 0.259 292 E C 1.878 178.275 176.600 -0.338 0.000 0.951 292 E CA 0.733 56.739 56.400 -0.655 0.000 0.945 292 E CB 0.979 30.487 29.700 -0.320 0.000 0.916 292 E HN 0.731 nan 8.360 nan 0.000 0.477 293 S N 4.292 119.847 115.700 -0.241 0.000 2.423 293 S HA -0.141 4.331 4.470 0.003 0.000 0.231 293 S C 1.201 175.733 174.600 -0.114 0.000 1.014 293 S CA 0.848 58.959 58.200 -0.148 0.000 0.965 293 S CB -0.003 63.145 63.200 -0.087 0.000 0.785 293 S HN 0.522 nan 8.310 nan 0.000 0.495 294 N N 1.482 120.125 118.700 -0.095 0.000 2.142 294 N HA -0.057 4.685 4.740 0.003 0.000 0.186 294 N C 1.899 177.365 175.510 -0.072 0.000 1.023 294 N CA 1.490 54.499 53.050 -0.068 0.000 0.852 294 N CB -0.990 37.474 38.487 -0.038 0.000 0.998 294 N HN 0.456 nan 8.380 nan 0.000 0.424 295 C N 1.397 120.644 119.300 -0.089 0.000 2.401 295 C HA -0.079 4.383 4.460 0.003 0.000 0.276 295 C C 2.928 177.877 174.990 -0.067 0.000 1.233 295 C CA 0.397 59.364 59.018 -0.085 0.000 1.753 295 C CB -1.339 26.328 27.740 -0.121 0.000 2.029 295 C HN 0.407 nan 8.230 nan 0.000 0.478 296 L N 0.227 121.395 121.223 -0.091 0.000 2.056 296 L HA -0.142 4.200 4.340 0.003 0.000 0.207 296 L C 2.641 179.451 176.870 -0.100 0.000 1.078 296 L CA 1.540 56.344 54.840 -0.060 0.000 0.749 296 L CB -0.470 41.533 42.059 -0.093 0.000 0.901 296 L HN 0.412 nan 8.230 nan 0.000 0.433 297 K N -1.013 119.285 120.400 -0.170 0.000 2.097 297 K HA -0.190 4.131 4.320 0.003 0.000 0.205 297 K C 2.252 178.618 176.600 -0.389 0.000 1.050 297 K CA 1.425 57.504 56.287 -0.347 0.000 0.938 297 K CB -0.519 31.780 32.500 -0.334 0.000 0.718 297 K HN 0.372 nan 8.250 nan 0.000 0.442 298 C N 0.822 120.039 119.300 -0.140 0.000 2.413 298 C HA -0.144 4.317 4.460 0.003 0.000 0.276 298 C C 2.408 177.433 174.990 0.059 0.000 1.248 298 C CA 0.562 59.585 59.018 0.008 0.000 1.742 298 C CB -0.991 26.775 27.740 0.043 0.000 2.017 298 C HN 0.487 nan 8.230 nan 0.000 0.481 299 F N 1.849 121.709 119.950 -0.150 0.000 2.113 299 F HA 0.018 4.546 4.527 0.002 0.000 0.297 299 F C 2.591 178.287 175.800 -0.173 0.000 1.103 299 F CA 2.077 59.974 58.000 -0.172 0.000 1.248 299 F CB -0.977 37.867 39.000 -0.260 0.000 0.999 299 F HN 0.198 nan 8.300 nan 0.000 0.475 300 R N -0.918 119.399 120.500 -0.305 0.000 2.103 300 R HA -0.243 4.099 4.340 0.003 0.000 0.242 300 R C 2.399 178.590 176.300 -0.181 0.000 1.142 300 R CA 2.209 58.090 56.100 -0.366 0.000 0.960 300 R CB -0.781 29.322 30.300 -0.328 0.000 0.858 300 R HN 0.446 nan 8.270 nan 0.000 0.439 301 Y N -0.758 119.494 120.300 -0.080 0.000 2.242 301 Y HA -0.210 4.341 4.550 0.002 0.000 0.291 301 Y C 2.606 178.484 175.900 -0.037 0.000 1.137 301 Y CA 0.840 58.917 58.100 -0.039 0.000 1.181 301 Y CB -0.036 38.416 38.460 -0.014 0.000 0.989 301 Y HN 0.098 nan 8.280 nan 0.000 0.527 302 R N 1.376 121.937 120.500 0.102 0.000 2.073 302 R HA -0.127 4.215 4.340 0.003 0.000 0.234 302 R C 1.550 177.878 176.300 0.047 0.000 1.134 302 R CA 1.310 57.453 56.100 0.071 0.000 0.952 302 R CB -0.926 29.442 30.300 0.113 0.000 0.850 302 R HN 0.310 nan 8.270 nan 0.000 0.433 303 L N 1.711 122.872 121.223 -0.103 0.000 2.922 303 L HA -0.150 4.191 4.340 0.003 0.000 0.255 303 L C 1.037 178.054 176.870 0.244 0.000 1.165 303 L CA 0.974 55.817 54.840 0.005 0.000 0.875 303 L CB -1.107 40.725 42.059 -0.378 0.000 1.075 303 L HN 0.426 nan 8.230 nan 0.000 0.453 304 D N 0.724 121.171 120.400 0.079 0.000 6.789 304 D HA -0.333 4.309 4.640 0.003 0.000 0.245 304 D C 1.809 178.090 176.300 -0.031 0.000 2.056 304 D CA 2.252 56.265 54.000 0.023 0.000 0.501 304 D CB 0.119 40.928 40.800 0.016 0.000 0.294 304 D HN 0.230 nan 8.370 nan 0.000 1.167 305 K N -1.933 118.396 120.400 -0.119 0.000 2.370 305 K HA 0.109 4.430 4.320 0.003 0.000 0.194 305 K C 0.846 177.163 176.600 -0.471 0.000 1.070 305 K CA 0.441 56.520 56.287 -0.347 0.000 0.998 305 K CB 0.344 32.508 32.500 -0.561 0.000 0.911 305 K HN 0.487 nan 8.250 nan 0.000 0.533 306 H N -0.248 118.858 119.070 0.060 0.000 2.567 306 H HA 0.257 4.814 4.556 0.002 0.000 0.267 306 H C 1.348 176.612 175.328 -0.107 0.000 1.148 306 H CA -0.140 55.868 56.048 -0.068 0.000 1.031 306 H CB 0.828 30.575 29.762 -0.025 0.000 1.691 306 H HN 0.006 nan 8.280 nan 0.000 0.588 307 R N 1.070 121.534 120.500 -0.060 0.000 2.096 307 R HA -0.111 4.230 4.340 0.003 0.000 0.235 307 R C 2.075 178.046 176.300 -0.548 0.000 1.127 307 R CA 1.322 57.200 56.100 -0.370 0.000 0.968 307 R CB -0.002 30.227 30.300 -0.119 0.000 0.861 307 R HN 0.477 nan 8.270 nan 0.000 0.440 308 H N -0.909 118.060 119.070 -0.168 0.000 2.556 308 H HA -0.005 4.552 4.556 0.003 0.000 0.268 308 H C 1.297 176.635 175.328 0.017 0.000 0.996 308 H CA 0.577 56.575 56.048 -0.084 0.000 1.157 308 H CB -0.009 29.742 29.762 -0.018 0.000 1.355 308 H HN 0.287 nan 8.280 nan 0.000 0.597 309 L N 0.210 121.273 121.223 -0.266 0.000 2.607 309 L HA 0.205 4.547 4.340 0.003 0.000 0.228 309 L C -0.209 176.928 176.870 0.445 0.000 1.123 309 L CA -0.153 54.779 54.840 0.153 0.000 0.890 309 L CB 0.100 42.304 42.059 0.242 0.000 1.103 309 L HN 0.129 nan 8.230 nan 0.000 0.468 310 F N -4.990 115.041 119.950 0.135 0.000 2.685 310 F HA 0.502 5.031 4.527 0.003 0.000 0.315 310 F C 0.370 176.073 175.800 -0.161 0.000 1.126 310 F CA -1.135 56.786 58.000 -0.131 0.000 0.950 310 F CB 0.781 39.506 39.000 -0.459 0.000 1.360 310 F HN -0.332 nan 8.300 nan 0.000 0.469 311 D N 0.546 120.806 120.400 -0.234 0.000 2.297 311 D HA 0.267 4.908 4.640 0.003 0.000 0.233 311 D C -0.019 176.232 176.300 -0.081 0.000 1.056 311 D CA 1.259 55.075 54.000 -0.306 0.000 0.938 311 D CB 0.189 40.629 40.800 -0.601 0.000 1.048 311 D HN 0.459 nan 8.370 nan 0.000 0.442 312 L N 0.548 121.764 121.223 -0.011 0.000 2.319 312 L HA 0.542 4.884 4.340 0.003 0.000 0.267 312 L C -0.478 176.436 176.870 0.072 0.000 1.011 312 L CA -0.967 53.907 54.840 0.057 0.000 0.818 312 L CB 2.724 44.765 42.059 -0.031 0.000 1.316 312 L HN 0.093 nan 8.230 nan 0.000 0.432 313 I N 0.916 121.525 120.570 0.064 0.000 2.534 313 I HA 0.309 4.481 4.170 0.003 0.000 0.288 313 I C 0.062 176.167 176.117 -0.020 0.000 1.077 313 I CA -0.138 61.120 61.300 -0.069 0.000 1.051 313 I CB 2.148 40.027 38.000 -0.201 0.000 1.234 313 I HN 0.803 nan 8.210 nan 0.000 0.425 314 S N 4.695 120.391 115.700 -0.007 0.000 2.614 314 S HA 0.445 4.917 4.470 0.003 0.000 0.265 314 S C 0.302 174.928 174.600 0.043 0.000 1.303 314 S CA -0.302 57.916 58.200 0.031 0.000 1.000 314 S CB 1.264 64.518 63.200 0.090 0.000 0.935 314 S HN 0.728 nan 8.310 nan 0.000 0.551 315 S N 0.904 116.635 115.700 0.052 0.000 2.608 315 S HA 0.392 4.864 4.470 0.003 0.000 0.261 315 S C 0.486 175.165 174.600 0.131 0.000 1.314 315 S CA -0.247 57.982 58.200 0.048 0.000 0.992 315 S CB -0.321 62.902 63.200 0.039 0.000 0.935 315 S HN 1.212 nan 8.310 nan 0.000 0.564 316 T N 0.174 114.763 114.554 0.059 0.000 2.919 316 T HA 0.449 4.800 4.350 0.003 0.000 0.302 316 T C -0.095 174.684 174.700 0.131 0.000 1.031 316 T CA -0.776 61.343 62.100 0.031 0.000 1.127 316 T CB -0.138 68.705 68.868 -0.043 0.000 0.952 316 T HN 0.911 nan 8.240 nan 0.000 0.540 317 W N 3.015 124.258 121.300 -0.096 0.000 2.988 317 W HA 0.595 5.257 4.660 0.003 0.000 0.355 317 W C -1.074 175.350 176.519 -0.159 0.000 1.233 317 W CA -1.030 56.200 57.345 -0.191 0.000 1.176 317 W CB 0.713 30.008 29.460 -0.276 0.000 1.477 317 W HN 1.022 nan 8.180 nan 0.000 0.582 318 H N -2.242 116.811 119.070 -0.030 0.000 2.990 318 H HA 0.376 4.934 4.556 0.004 0.000 0.336 318 H C -1.811 173.481 175.328 -0.060 0.000 1.306 318 H CA -1.061 54.854 56.048 -0.221 0.000 1.118 318 H CB 0.911 30.642 29.762 -0.052 0.000 1.856 318 H HN 0.539 nan 8.280 nan 0.000 0.538 319 W N 1.382 122.894 121.300 0.353 0.000 2.356 319 W HA 0.542 5.203 4.660 0.002 0.000 0.311 319 W C 0.530 177.234 176.519 0.309 0.000 1.328 319 W CA 0.059 57.575 57.345 0.285 0.000 1.251 319 W CB 0.991 30.558 29.460 0.179 0.000 1.280 319 W HN 0.794 nan 8.180 nan 0.000 0.524 320 A N 2.730 125.826 122.820 0.460 0.000 3.699 320 A HA 0.632 4.954 4.320 0.003 0.000 0.167 320 A C 0.692 178.430 177.584 0.256 0.000 1.780 320 A CA 0.199 52.449 52.037 0.355 0.000 1.483 320 A CB -0.587 18.541 19.000 0.213 0.000 1.720 320 A HN 0.818 nan 8.150 nan 0.000 0.671 321 S N -0.450 115.358 115.700 0.180 0.000 3.828 321 S HA -0.082 4.389 4.470 0.003 0.000 0.853 321 S C -2.622 172.038 174.600 0.102 0.000 1.181 321 S CA 0.169 58.444 58.200 0.124 0.000 1.026 321 S CB -0.849 62.418 63.200 0.111 0.000 1.377 321 S HN 0.447 nan 8.310 nan 0.000 0.295 322 P HA 0.071 nan 4.420 nan 0.000 0.242 322 P C 0.464 177.794 177.300 0.050 0.000 1.116 322 P CA 0.780 63.913 63.100 0.055 0.000 0.954 322 P CB -0.269 31.453 31.700 0.037 0.000 0.908 323 K N 1.831 122.265 120.400 0.056 0.000 2.639 323 K HA 0.171 4.493 4.320 0.003 0.000 0.155 323 K C 0.763 177.368 176.600 0.009 0.000 2.086 323 K CA -0.273 56.030 56.287 0.027 0.000 1.353 323 K CB -0.525 31.989 32.500 0.023 0.000 2.331 323 K HN 0.190 nan 8.250 nan 0.000 0.554 324 A N 3.205 126.065 122.820 0.067 0.000 2.704 324 A HA 0.032 4.353 4.320 0.003 0.000 0.238 324 A C -1.224 176.317 177.584 -0.072 0.000 1.231 324 A CA 0.590 52.660 52.037 0.055 0.000 1.004 324 A CB -0.438 18.684 19.000 0.204 0.000 1.067 324 A HN 0.450 nan 8.150 nan 0.000 0.523 325 P HA 0.079 nan 4.420 nan 0.000 0.207 325 P C 0.473 177.706 177.300 -0.112 0.000 1.169 325 P CA 1.126 64.094 63.100 -0.221 0.000 0.900 325 P CB -0.321 31.128 31.700 -0.419 0.000 0.747 326 H N -0.045 119.085 119.070 0.099 0.000 2.211 326 H HA 0.272 4.829 4.556 0.002 0.000 0.327 326 H C 0.795 176.152 175.328 0.048 0.000 1.722 326 H CA -0.045 56.045 56.048 0.070 0.000 1.437 326 H CB 0.375 30.186 29.762 0.082 0.000 1.716 326 H HN -0.018 nan 8.280 nan 0.000 0.618 327 K N -0.924 119.571 120.400 0.158 0.000 2.425 327 K HA 0.143 4.464 4.320 0.003 0.000 0.201 327 K C -0.140 176.454 176.600 -0.010 0.000 1.128 327 K CA 0.126 56.409 56.287 -0.007 0.000 1.000 327 K CB 0.335 32.741 32.500 -0.158 0.000 0.961 327 K HN 0.662 nan 8.250 nan 0.000 0.555 328 H N -0.662 118.423 119.070 0.025 0.000 2.676 328 H HA 0.675 5.232 4.556 0.001 0.000 0.352 328 H C -0.767 174.500 175.328 -0.101 0.000 1.193 328 H CA -1.190 54.822 56.048 -0.061 0.000 1.243 328 H CB 1.931 31.642 29.762 -0.085 0.000 1.751 328 H HN 0.247 nan 8.280 nan 0.000 0.567 329 A N 1.234 124.050 122.820 -0.007 0.000 2.313 329 A HA 0.509 4.831 4.320 0.003 0.000 0.261 329 A C -0.561 176.837 177.584 -0.309 0.000 1.090 329 A CA -0.053 51.898 52.037 -0.143 0.000 0.807 329 A CB 0.108 19.047 19.000 -0.102 0.000 1.055 329 A HN 0.537 nan 8.150 nan 0.000 0.492 330 I N -0.325 119.921 120.570 -0.541 0.000 2.802 330 I HA 0.446 4.617 4.170 0.003 0.000 0.298 330 I C -1.157 174.623 176.117 -0.562 0.000 1.176 330 I CA -0.746 60.136 61.300 -0.696 0.000 1.025 330 I CB 2.440 39.626 38.000 -1.356 0.000 1.243 330 I HN 0.286 nan 8.210 nan 0.000 0.424 331 V N 2.757 122.568 119.914 -0.172 0.000 2.483 331 V HA 0.429 4.551 4.120 0.003 0.000 0.297 331 V C -0.164 176.047 176.094 0.196 0.000 1.027 331 V CA -0.530 61.807 62.300 0.062 0.000 0.855 331 V CB 2.041 33.903 31.823 0.065 0.000 0.995 331 V HN 0.818 nan 8.190 nan 0.000 0.424 332 T N 4.859 119.586 114.554 0.288 0.000 2.795 332 T HA 0.664 5.016 4.350 0.003 0.000 0.282 332 T C -0.768 173.948 174.700 0.026 0.000 0.980 332 T CA -0.348 61.864 62.100 0.186 0.000 1.012 332 T CB 1.128 70.146 68.868 0.250 0.000 0.936 332 T HN 0.371 nan 8.240 nan 0.000 0.457 333 V N 5.909 125.787 119.914 -0.061 0.000 2.417 333 V HA 0.591 4.712 4.120 0.003 0.000 0.291 333 V C 0.804 176.674 176.094 -0.374 0.000 1.024 333 V CA -0.803 61.321 62.300 -0.293 0.000 0.861 333 V CB 1.510 33.075 31.823 -0.429 0.000 0.985 333 V HN 1.126 nan 8.190 nan 0.000 0.436 334 T N 2.142 116.430 114.554 -0.443 0.000 2.945 334 T HA 0.784 5.136 4.350 0.003 0.000 0.286 334 T C -1.033 173.257 174.700 -0.684 0.000 1.025 334 T CA -0.445 61.436 62.100 -0.364 0.000 1.039 334 T CB 1.525 70.288 68.868 -0.175 0.000 1.068 334 T HN 0.380 nan 8.240 nan 0.000 0.497 335 Y N -0.669 119.559 120.300 -0.121 0.000 2.581 335 Y HA 0.429 4.981 4.550 0.002 0.000 0.345 335 Y C 1.361 177.181 175.900 -0.135 0.000 1.036 335 Y CA -1.099 56.933 58.100 -0.113 0.000 1.042 335 Y CB 1.749 40.173 38.460 -0.060 0.000 1.289 335 Y HN 0.736 nan 8.280 nan 0.000 0.471 336 H N 0.062 119.248 119.070 0.193 0.000 2.502 336 H HA 0.123 4.681 4.556 0.003 0.000 0.283 336 H C 0.086 175.492 175.328 0.131 0.000 1.015 336 H CA 1.108 57.231 56.048 0.125 0.000 1.298 336 H CB 0.462 30.282 29.762 0.097 0.000 1.411 336 H HN 0.533 nan 8.280 nan 0.000 0.556 337 S N -1.351 114.503 115.700 0.256 0.000 2.611 337 S HA 0.189 4.661 4.470 0.003 0.000 0.268 337 S C 0.460 175.132 174.600 0.120 0.000 1.156 337 S CA -0.919 57.388 58.200 0.178 0.000 0.817 337 S CB 2.181 65.472 63.200 0.151 0.000 1.122 337 S HN 0.057 nan 8.310 nan 0.000 0.466 338 E N 0.594 120.850 120.200 0.093 0.000 2.110 338 E HA -0.138 4.214 4.350 0.003 0.000 0.193 338 E C 1.262 177.863 176.600 0.002 0.000 0.988 338 E CA 1.570 57.986 56.400 0.026 0.000 0.804 338 E CB -0.160 29.590 29.700 0.084 0.000 0.745 338 E HN 0.704 nan 8.360 nan 0.000 0.458 339 E N 0.776 121.004 120.200 0.045 0.000 2.110 339 E HA -0.215 4.136 4.350 0.003 0.000 0.193 339 E C 1.934 178.569 176.600 0.059 0.000 0.988 339 E CA 0.925 57.354 56.400 0.047 0.000 0.804 339 E CB -0.083 29.654 29.700 0.061 0.000 0.745 339 E HN 0.211 nan 8.360 nan 0.000 0.458 340 Q N 0.590 120.448 119.800 0.097 0.000 2.084 340 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 340 Q C 2.306 178.351 176.000 0.076 0.000 0.978 340 Q CA 1.447 57.346 55.803 0.160 0.000 0.844 340 Q CB 0.002 28.911 28.738 0.285 0.000 0.898 340 Q HN 0.131 nan 8.270 nan 0.000 0.426 341 R N -0.093 120.281 120.500 -0.211 0.000 2.081 341 R HA -0.222 4.120 4.340 0.003 0.000 0.235 341 R C 2.317 178.460 176.300 -0.262 0.000 1.131 341 R CA 1.875 57.531 56.100 -0.739 0.000 0.960 341 R CB -0.088 29.647 30.300 -0.941 0.000 0.856 341 R HN 0.197 nan 8.270 nan 0.000 0.436 342 Q N 0.575 120.307 119.800 -0.114 0.000 2.119 342 Q HA -0.209 4.132 4.340 0.003 0.000 0.201 342 Q C 1.958 177.984 176.000 0.045 0.000 0.972 342 Q CA 1.977 57.767 55.803 -0.021 0.000 0.847 342 Q CB -0.109 28.626 28.738 -0.005 0.000 0.903 342 Q HN 0.453 nan 8.270 nan 0.000 0.433 343 Q N -1.023 118.822 119.800 0.075 0.000 2.050 343 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 343 Q C 1.905 177.997 176.000 0.153 0.000 0.980 343 Q CA 1.574 57.441 55.803 0.107 0.000 0.840 343 Q CB -0.389 28.422 28.738 0.122 0.000 0.898 343 Q HN 0.539 nan 8.270 nan 0.000 0.424 344 F N 0.858 120.839 119.950 0.053 0.000 2.115 344 F HA -0.280 4.248 4.527 0.002 0.000 0.300 344 F C 1.641 177.456 175.800 0.025 0.000 1.092 344 F CA 1.599 59.652 58.000 0.088 0.000 1.245 344 F CB -0.040 39.100 39.000 0.233 0.000 0.995 344 F HN 0.091 nan 8.300 nan 0.000 0.481 345 L N -0.055 121.349 121.223 0.301 0.000 2.217 345 L HA -0.162 4.180 4.340 0.003 0.000 0.211 345 L C 1.694 178.586 176.870 0.038 0.000 1.107 345 L CA 1.527 56.474 54.840 0.178 0.000 0.783 345 L CB -0.715 41.428 42.059 0.141 0.000 0.919 345 L HN 0.215 nan 8.230 nan 0.000 0.442 346 N N -1.175 117.543 118.700 0.029 0.000 2.457 346 N HA -0.075 4.666 4.740 0.003 0.000 0.180 346 N C 1.604 177.096 175.510 -0.030 0.000 1.050 346 N CA 0.312 53.365 53.050 0.005 0.000 0.906 346 N CB 0.363 38.862 38.487 0.021 0.000 0.968 346 N HN 0.055 nan 8.380 nan 0.000 0.445 347 V N 0.349 120.219 119.914 -0.073 0.000 2.672 347 V HA 0.062 4.184 4.120 0.003 0.000 0.242 347 V C 0.780 176.733 176.094 -0.234 0.000 1.059 347 V CA 0.509 62.745 62.300 -0.108 0.000 1.081 347 V CB 0.326 32.108 31.823 -0.067 0.000 0.752 347 V HN -0.029 nan 8.190 nan 0.000 0.472 348 V N 1.703 121.351 119.914 -0.443 0.000 2.530 348 V HA 0.177 4.298 4.120 0.003 0.000 0.282 348 V C 0.146 176.076 176.094 -0.273 0.000 1.048 348 V CA -0.472 61.468 62.300 -0.599 0.000 0.997 348 V CB 0.926 32.078 31.823 -1.118 0.000 0.987 348 V HN 0.391 nan 8.190 nan 0.000 0.477 349 K N 5.410 125.703 120.400 -0.178 0.000 2.285 349 K HA 0.480 4.802 4.320 0.003 0.000 0.286 349 K C -0.645 175.872 176.600 -0.138 0.000 1.072 349 K CA -0.148 56.074 56.287 -0.109 0.000 0.913 349 K CB 0.885 33.347 32.500 -0.063 0.000 1.067 349 K HN 0.521 nan 8.250 nan 0.000 0.479 350 I N 5.736 126.193 120.570 -0.189 0.000 2.337 350 I HA 0.120 4.291 4.170 0.003 0.000 0.291 350 I C -1.894 174.003 176.117 -0.367 0.000 1.046 350 I CA -2.164 58.904 61.300 -0.388 0.000 1.324 350 I CB 0.481 38.334 38.000 -0.245 0.000 1.409 350 I HN 0.312 nan 8.210 nan 0.000 0.494 351 P HA 0.018 nan 4.420 nan 0.000 0.266 351 P C -1.972 175.190 177.300 -0.229 0.000 1.193 351 P CA -0.763 62.144 63.100 -0.322 0.000 0.770 351 P CB -0.017 31.451 31.700 -0.385 0.000 0.836 352 P HA -0.152 nan 4.420 nan 0.000 0.220 352 P C 0.836 178.084 177.300 -0.087 0.000 1.144 352 P CA 1.548 64.595 63.100 -0.090 0.000 0.800 352 P CB -0.355 31.307 31.700 -0.064 0.000 0.772 353 T N -4.247 110.237 114.554 -0.116 0.000 3.144 353 T HA 0.273 4.625 4.350 0.003 0.000 0.249 353 T C 0.596 175.228 174.700 -0.115 0.000 1.089 353 T CA 0.032 62.071 62.100 -0.101 0.000 0.989 353 T CB -0.331 68.472 68.868 -0.108 0.000 0.992 353 T HN -0.001 nan 8.240 nan 0.000 0.540 354 I N 1.311 121.802 120.570 -0.132 0.000 2.498 354 I HA 0.469 4.640 4.170 0.003 0.000 0.290 354 I C -0.182 175.933 176.117 -0.002 0.000 1.032 354 I CA -1.108 60.126 61.300 -0.109 0.000 1.073 354 I CB 2.473 40.309 38.000 -0.272 0.000 1.251 354 I HN -0.083 nan 8.210 nan 0.000 0.426 355 R N 4.471 125.005 120.500 0.057 0.000 2.643 355 R HA 0.593 4.935 4.340 0.003 0.000 0.272 355 R C -0.854 175.563 176.300 0.195 0.000 0.995 355 R CA -0.795 55.368 56.100 0.105 0.000 1.032 355 R CB 1.551 31.867 30.300 0.026 0.000 1.126 355 R HN 0.613 nan 8.270 nan 0.000 0.505 356 H N -0.360 118.698 119.070 -0.019 0.000 2.961 356 H HA 0.502 5.059 4.556 0.002 0.000 0.371 356 H C -1.435 173.802 175.328 -0.151 0.000 1.190 356 H CA -1.065 54.893 56.048 -0.149 0.000 1.138 356 H CB 1.758 31.367 29.762 -0.256 0.000 1.816 356 H HN 0.424 nan 8.280 nan 0.000 0.551 357 K N 2.423 122.659 120.400 -0.272 0.000 2.422 357 K HA 0.460 4.781 4.320 0.003 0.000 0.251 357 K C -0.455 176.016 176.600 -0.215 0.000 0.933 357 K CA -0.854 55.280 56.287 -0.256 0.000 0.798 357 K CB 2.850 35.271 32.500 -0.131 0.000 1.238 357 K HN 0.369 nan 8.250 nan 0.000 0.428 358 L N 1.459 122.564 121.223 -0.196 0.000 2.357 358 L HA 0.702 5.043 4.340 0.003 0.000 0.273 358 L C 0.581 177.333 176.870 -0.197 0.000 1.080 358 L CA -0.470 54.246 54.840 -0.207 0.000 0.803 358 L CB 1.205 43.141 42.059 -0.204 0.000 1.174 358 L HN 0.902 nan 8.230 nan 0.000 0.443 359 G N 1.154 109.772 108.800 -0.303 0.000 2.561 359 G HA2 0.647 4.609 3.960 0.003 0.000 0.310 359 G HA3 0.647 4.609 3.960 0.003 0.000 0.310 359 G C -1.951 172.637 174.900 -0.519 0.000 1.292 359 G CA -0.451 44.513 45.100 -0.227 0.000 0.811 359 G HN 0.296 nan 8.290 nan 0.000 0.482 360 F N -0.004 119.959 119.950 0.021 0.000 2.603 360 F HA 0.808 5.337 4.527 0.003 0.000 0.317 360 F C 0.435 176.245 175.800 0.016 0.000 1.066 360 F CA -0.853 57.157 58.000 0.017 0.000 0.941 360 F CB 2.628 41.633 39.000 0.009 0.000 1.291 360 F HN 0.656 nan 8.300 nan 0.000 0.472 361 M N -0.518 119.199 119.600 0.194 0.000 2.593 361 M HA 0.642 5.123 4.480 0.003 0.000 0.290 361 M C -1.137 175.177 176.300 0.023 0.000 1.244 361 M CA -0.855 54.498 55.300 0.089 0.000 0.857 361 M CB 2.073 34.699 32.600 0.044 0.000 1.738 361 M HN 0.361 nan 8.290 nan 0.000 0.461 362 S N 1.882 117.534 115.700 -0.080 0.000 2.563 362 S HA 0.028 4.499 4.470 0.003 0.000 0.294 362 S C 0.792 175.187 174.600 -0.343 0.000 1.279 362 S CA -0.233 57.788 58.200 -0.299 0.000 1.069 362 S CB 0.547 63.399 63.200 -0.580 0.000 0.828 362 S HN 0.852 nan 8.310 nan 0.000 0.497 363 M N 3.330 122.759 119.600 -0.286 0.000 2.159 363 M HA -0.140 4.341 4.480 0.003 0.000 0.263 363 M C 2.127 178.341 176.300 -0.144 0.000 1.063 363 M CA 1.459 56.675 55.300 -0.140 0.000 1.110 363 M CB -0.239 32.346 32.600 -0.025 0.000 1.374 363 M HN 0.920 nan 8.290 nan 0.000 0.411 364 H N -0.648 118.435 119.070 0.022 0.000 2.545 364 H HA -0.066 4.491 4.556 0.003 0.000 0.282 364 H C 1.596 176.927 175.328 0.005 0.000 1.020 364 H CA 0.839 56.895 56.048 0.013 0.000 1.243 364 H CB -0.854 28.914 29.762 0.011 0.000 1.377 364 H HN 0.436 nan 8.280 nan 0.000 0.581 365 L N 0.414 121.596 121.223 -0.067 0.000 2.552 365 L HA 0.031 4.373 4.340 0.003 0.000 0.227 365 L C 0.506 177.362 176.870 -0.023 0.000 1.146 365 L CA -0.071 54.765 54.840 -0.007 0.000 0.858 365 L CB -0.124 41.905 42.059 -0.050 0.000 0.969 365 L HN 0.055 nan 8.230 nan 0.000 0.451 366 L N 0.000 121.207 121.223 -0.027 0.000 2.949 366 L HA 0.000 4.342 4.340 0.003 0.000 0.249 366 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 366 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502