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_C 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 0.000 174.605 174.600 0.009 0.000 1.055 281 S CA 0.000 58.206 58.200 0.010 0.000 1.107 281 S CB 0.000 63.204 63.200 0.006 0.000 0.593 282 S N -0.006 115.683 115.700 -0.019 0.000 2.528 282 S HA 0.430 4.900 4.470 0.001 0.000 0.219 282 S C 0.554 175.143 174.600 -0.018 0.000 0.985 282 S CA 0.392 58.585 58.200 -0.012 0.000 0.914 282 S CB -0.003 63.181 63.200 -0.026 0.000 0.776 282 S HN 1.158 nan 8.310 nan 0.000 0.526 283 A N 1.211 123.989 122.820 -0.069 0.000 2.318 283 A HA 0.662 4.983 4.320 0.001 0.000 0.317 283 A C -0.213 177.418 177.584 0.080 0.000 1.159 283 A CA -0.561 51.431 52.037 -0.075 0.000 0.799 283 A CB 1.082 19.826 19.000 -0.426 0.000 1.194 283 A HN 0.266 nan 8.150 nan 0.000 0.479 284 T N 5.186 119.866 114.554 0.210 0.000 2.771 284 T HA 0.479 4.829 4.350 0.001 0.000 0.291 284 T C -2.632 172.317 174.700 0.416 0.000 0.954 284 T CA -0.841 61.410 62.100 0.252 0.000 1.045 284 T CB 0.891 69.852 68.868 0.154 0.000 0.917 284 T HN 0.413 nan 8.240 nan 0.000 0.484 285 P HA 0.277 nan 4.420 nan 0.000 0.267 285 P C -0.490 176.935 177.300 0.209 0.000 1.205 285 P CA -0.243 62.980 63.100 0.206 0.000 0.765 285 P CB 0.130 31.933 31.700 0.171 0.000 0.828 286 I N -0.198 120.412 120.570 0.066 0.000 2.934 286 I HA 0.720 4.890 4.170 0.001 0.000 0.306 286 I C -1.277 174.875 176.117 0.059 0.000 1.110 286 I CA -1.432 59.951 61.300 0.137 0.000 1.019 286 I CB 2.565 40.610 38.000 0.074 0.000 1.227 286 I HN -0.092 nan 8.210 nan 0.000 0.434 287 V N 3.285 123.268 119.914 0.115 0.000 2.487 287 V HA 0.385 4.505 4.120 0.001 0.000 0.298 287 V C -0.380 175.589 176.094 -0.207 0.000 1.028 287 V CA -0.424 61.788 62.300 -0.147 0.000 0.860 287 V CB 1.470 33.106 31.823 -0.312 0.000 0.991 287 V HN 0.845 nan 8.190 nan 0.000 0.427 288 Q N 3.628 123.285 119.800 -0.239 0.000 2.303 288 Q HA 0.547 4.887 4.340 0.001 0.000 0.257 288 Q C -1.709 174.127 176.000 -0.274 0.000 0.941 288 Q CA -0.415 55.318 55.803 -0.116 0.000 0.931 288 Q CB 0.937 29.685 28.738 0.017 0.000 1.215 288 Q HN 0.632 nan 8.270 nan 0.000 0.437 289 F N 2.310 122.298 119.950 0.063 0.000 2.420 289 F HA 0.380 4.907 4.527 0.001 0.000 0.342 289 F C 0.178 175.952 175.800 -0.044 0.000 1.113 289 F CA -0.527 57.506 58.000 0.054 0.000 1.059 289 F CB 1.728 40.819 39.000 0.152 0.000 1.128 289 F HN 0.440 nan 8.300 nan 0.000 0.475 290 Q N 1.537 121.372 119.800 0.058 0.000 2.337 290 Q HA 0.759 5.099 4.340 0.001 0.000 0.270 290 Q C -0.177 175.709 176.000 -0.189 0.000 1.043 290 Q CA -0.773 54.974 55.803 -0.093 0.000 0.794 290 Q CB 2.660 31.268 28.738 -0.217 0.000 1.281 290 Q HN 0.955 nan 8.270 nan 0.000 0.446 291 G N 0.984 109.682 108.800 -0.170 0.000 2.323 291 G HA2 0.007 3.967 3.960 0.001 0.000 0.291 291 G HA3 0.007 3.967 3.960 0.001 0.000 0.291 291 G C -1.599 173.301 174.900 0.000 0.000 1.278 291 G CA -0.798 44.184 45.100 -0.197 0.000 0.860 291 G HN 0.460 nan 8.290 nan 0.000 0.504 292 E N 0.606 120.818 120.200 0.020 0.000 2.384 292 E HA 0.233 4.583 4.350 0.001 0.000 0.266 292 E C 1.515 178.133 176.600 0.030 0.000 1.012 292 E CA 0.514 56.942 56.400 0.047 0.000 0.901 292 E CB 1.327 31.049 29.700 0.038 0.000 0.967 292 E HN 0.385 nan 8.360 nan 0.000 0.435 293 S N 4.230 119.947 115.700 0.027 0.000 2.380 293 S HA -0.227 4.243 4.470 0.001 0.000 0.229 293 S C 1.428 176.046 174.600 0.029 0.000 1.050 293 S CA 1.817 60.032 58.200 0.025 0.000 1.100 293 S CB -0.082 63.127 63.200 0.014 0.000 0.984 293 S HN 0.569 nan 8.310 nan 0.000 0.434 294 N N 0.321 119.034 118.700 0.022 0.000 2.244 294 N HA -0.046 4.695 4.740 0.001 0.000 0.183 294 N C 1.931 177.459 175.510 0.031 0.000 1.016 294 N CA 1.301 54.364 53.050 0.021 0.000 0.866 294 N CB -0.758 37.734 38.487 0.009 0.000 0.980 294 N HN 0.463 nan 8.380 nan 0.000 0.430 295 C N 0.950 120.267 119.300 0.027 0.000 2.425 295 C HA 0.015 4.475 4.460 0.001 0.000 0.277 295 C C 2.832 177.862 174.990 0.067 0.000 1.280 295 C CA 0.170 59.206 59.018 0.031 0.000 1.744 295 C CB -1.222 26.518 27.740 -0.001 0.000 1.989 295 C HN 0.397 nan 8.230 nan 0.000 0.491 296 L N 0.411 121.676 121.223 0.070 0.000 2.109 296 L HA -0.129 4.211 4.340 0.001 0.000 0.207 296 L C 2.627 179.565 176.870 0.113 0.000 1.086 296 L CA 1.469 56.378 54.840 0.115 0.000 0.760 296 L CB -0.507 41.601 42.059 0.083 0.000 0.910 296 L HN 0.361 nan 8.230 nan 0.000 0.437 297 K N -0.872 119.576 120.400 0.081 0.000 2.057 297 K HA -0.195 4.125 4.320 0.001 0.000 0.206 297 K C 2.296 178.958 176.600 0.103 0.000 1.050 297 K CA 1.518 57.848 56.287 0.072 0.000 0.935 297 K CB -0.448 32.082 32.500 0.049 0.000 0.715 297 K HN 0.377 nan 8.250 nan 0.000 0.439 298 C N 0.717 120.081 119.300 0.108 0.000 2.432 298 C HA -0.143 4.317 4.460 0.001 0.000 0.277 298 C C 2.404 177.533 174.990 0.231 0.000 1.249 298 C CA 0.520 59.630 59.018 0.153 0.000 1.725 298 C CB -1.052 26.750 27.740 0.102 0.000 2.028 298 C HN 0.489 nan 8.230 nan 0.000 0.477 299 F N 1.981 121.932 119.950 0.001 0.000 2.091 299 F HA -0.106 4.421 4.527 0.000 0.000 0.299 299 F C 2.570 178.322 175.800 -0.080 0.000 1.103 299 F CA 2.356 60.313 58.000 -0.071 0.000 1.228 299 F CB -0.998 37.901 39.000 -0.169 0.000 0.984 299 F HN 0.220 nan 8.300 nan 0.000 0.477 300 R N -1.114 119.279 120.500 -0.177 0.000 2.096 300 R HA -0.291 4.050 4.340 0.001 0.000 0.240 300 R C 2.409 178.653 176.300 -0.094 0.000 1.139 300 R CA 2.157 58.119 56.100 -0.231 0.000 0.952 300 R CB -1.162 29.094 30.300 -0.072 0.000 0.854 300 R HN 0.463 nan 8.270 nan 0.000 0.436 301 Y N 0.877 121.134 120.300 -0.071 0.000 2.151 301 Y HA -0.311 4.240 4.550 0.001 0.000 0.284 301 Y C 2.349 178.232 175.900 -0.029 0.000 1.166 301 Y CA 2.313 60.396 58.100 -0.028 0.000 1.163 301 Y CB -0.268 38.190 38.460 -0.004 0.000 0.974 301 Y HN 0.028 nan 8.280 nan 0.000 0.511 302 R N 0.891 121.326 120.500 -0.109 0.000 2.066 302 R HA -0.060 4.280 4.340 0.001 0.000 0.232 302 R C 1.737 177.938 176.300 -0.166 0.000 1.131 302 R CA 1.792 57.798 56.100 -0.157 0.000 0.955 302 R CB -1.082 29.266 30.300 0.079 0.000 0.851 302 R HN 0.506 nan 8.270 nan 0.000 0.432 303 L N 1.752 122.855 121.223 -0.200 0.000 3.033 303 L HA -0.136 4.204 4.340 0.001 0.000 0.261 303 L C 1.036 177.988 176.870 0.137 0.000 1.153 303 L CA 1.048 55.850 54.840 -0.063 0.000 0.888 303 L CB -1.147 40.635 42.059 -0.462 0.000 1.136 303 L HN 0.405 nan 8.230 nan 0.000 0.447 304 D N 0.618 120.849 120.400 -0.281 0.000 6.196 304 D HA -0.377 4.263 4.640 0.001 0.000 0.245 304 D C 1.872 178.024 176.300 -0.247 0.000 2.000 304 D CA 2.474 56.274 54.000 -0.334 0.000 0.603 304 D CB -0.031 40.431 40.800 -0.563 0.000 0.348 304 D HN 0.375 nan 8.370 nan 0.000 1.183 305 K N -2.523 117.688 120.400 -0.316 0.000 2.399 305 K HA 0.092 4.412 4.320 0.001 0.000 0.196 305 K C 0.631 176.951 176.600 -0.466 0.000 1.117 305 K CA 0.320 56.319 56.287 -0.480 0.000 0.965 305 K CB 0.511 32.593 32.500 -0.696 0.000 0.983 305 K HN 0.369 nan 8.250 nan 0.000 0.531 306 H N -0.423 118.682 119.070 0.058 0.000 2.649 306 H HA 0.242 4.798 4.556 0.001 0.000 0.258 306 H C 0.903 176.282 175.328 0.084 0.000 1.165 306 H CA -0.180 55.911 56.048 0.072 0.000 1.006 306 H CB 0.583 30.343 29.762 -0.003 0.000 1.743 306 H HN 0.015 nan 8.280 nan 0.000 0.609 307 R N 0.785 121.324 120.500 0.065 0.000 2.117 307 R HA -0.151 4.190 4.340 0.001 0.000 0.243 307 R C 2.083 178.180 176.300 -0.339 0.000 1.143 307 R CA 1.667 57.589 56.100 -0.296 0.000 0.968 307 R CB -0.183 30.003 30.300 -0.191 0.000 0.863 307 R HN 0.525 nan 8.270 nan 0.000 0.444 308 H N -0.242 118.763 119.070 -0.109 0.000 2.561 308 H HA -0.040 4.517 4.556 0.000 0.000 0.278 308 H C 1.397 176.779 175.328 0.089 0.000 1.014 308 H CA 0.804 56.837 56.048 -0.026 0.000 1.211 308 H CB -0.113 29.657 29.762 0.012 0.000 1.365 308 H HN 0.259 nan 8.280 nan 0.000 0.594 309 L N 0.087 121.174 121.223 -0.227 0.000 2.607 309 L HA 0.207 4.547 4.340 0.001 0.000 0.228 309 L C -0.119 177.055 176.870 0.507 0.000 1.123 309 L CA -0.161 54.742 54.840 0.106 0.000 0.890 309 L CB 0.113 42.240 42.059 0.114 0.000 1.103 309 L HN 0.153 nan 8.230 nan 0.000 0.468 310 F N -4.757 115.274 119.950 0.135 0.000 2.715 310 F HA 0.528 5.055 4.527 0.000 0.000 0.318 310 F C 0.186 175.879 175.800 -0.178 0.000 1.141 310 F CA -1.095 56.828 58.000 -0.129 0.000 0.950 310 F CB 0.865 39.637 39.000 -0.380 0.000 1.374 310 F HN -0.323 nan 8.300 nan 0.000 0.477 311 D N 0.489 120.730 120.400 -0.264 0.000 2.733 311 D HA 0.340 4.980 4.640 0.001 0.000 0.262 311 D C -0.090 176.147 176.300 -0.106 0.000 1.497 311 D CA 0.834 54.622 54.000 -0.353 0.000 1.101 311 D CB 0.145 40.537 40.800 -0.680 0.000 1.014 311 D HN 0.481 nan 8.370 nan 0.000 0.319 312 L N 0.615 121.808 121.223 -0.050 0.000 2.334 312 L HA 0.570 4.910 4.340 0.001 0.000 0.270 312 L C -0.357 176.557 176.870 0.073 0.000 1.018 312 L CA -0.965 53.898 54.840 0.038 0.000 0.811 312 L CB 2.374 44.420 42.059 -0.023 0.000 1.271 312 L HN 0.186 nan 8.230 nan 0.000 0.443 313 I N 0.699 121.313 120.570 0.074 0.000 2.644 313 I HA 0.302 4.473 4.170 0.001 0.000 0.291 313 I C -0.241 175.890 176.117 0.023 0.000 1.180 313 I CA -0.026 61.269 61.300 -0.009 0.000 1.040 313 I CB 2.112 40.063 38.000 -0.082 0.000 1.255 313 I HN 0.780 nan 8.210 nan 0.000 0.422 314 S N 4.504 120.231 115.700 0.044 0.000 2.672 314 S HA 0.605 5.075 4.470 0.001 0.000 0.276 314 S C 0.283 174.942 174.600 0.099 0.000 1.207 314 S CA -0.203 58.044 58.200 0.077 0.000 1.002 314 S CB 1.489 64.771 63.200 0.136 0.000 0.998 314 S HN 0.778 nan 8.310 nan 0.000 0.542 315 S N 1.119 116.878 115.700 0.099 0.000 2.598 315 S HA 0.312 4.782 4.470 0.001 0.000 0.256 315 S C 0.462 175.179 174.600 0.195 0.000 1.350 315 S CA -0.149 58.119 58.200 0.114 0.000 0.984 315 S CB -0.768 62.484 63.200 0.087 0.000 0.930 315 S HN 1.220 nan 8.310 nan 0.000 0.577 316 T N 0.211 114.856 114.554 0.153 0.000 2.869 316 T HA 0.507 4.857 4.350 0.001 0.000 0.295 316 T C -0.075 174.757 174.700 0.219 0.000 0.987 316 T CA -0.847 61.335 62.100 0.137 0.000 1.109 316 T CB 0.016 68.934 68.868 0.083 0.000 0.932 316 T HN 0.894 nan 8.240 nan 0.000 0.518 317 W N 3.029 124.336 121.300 0.012 0.000 3.018 317 W HA 0.626 5.286 4.660 0.000 0.000 0.352 317 W C -1.054 175.447 176.519 -0.029 0.000 1.230 317 W CA -1.044 56.260 57.345 -0.067 0.000 1.162 317 W CB 0.809 30.151 29.460 -0.197 0.000 1.483 317 W HN 0.995 nan 8.180 nan 0.000 0.584 318 H N -2.173 116.879 119.070 -0.030 0.000 2.990 318 H HA 0.357 4.914 4.556 0.000 0.000 0.336 318 H C -1.866 173.368 175.328 -0.157 0.000 1.306 318 H CA -1.123 54.766 56.048 -0.265 0.000 1.118 318 H CB 0.708 30.387 29.762 -0.137 0.000 1.856 318 H HN 0.546 nan 8.280 nan 0.000 0.538 319 W N 1.223 122.587 121.300 0.107 0.000 2.388 319 W HA 0.553 5.213 4.660 0.000 0.000 0.308 319 W C 0.264 176.846 176.519 0.106 0.000 1.263 319 W CA -0.535 56.864 57.345 0.091 0.000 1.286 319 W CB 0.821 30.305 29.460 0.040 0.000 1.294 319 W HN 0.711 nan 8.180 nan 0.000 0.493 320 A N 4.030 127.000 122.820 0.250 0.000 2.343 320 A HA 0.408 4.728 4.320 0.001 0.000 0.305 320 A C 0.714 178.407 177.584 0.182 0.000 1.308 320 A CA -0.446 51.716 52.037 0.209 0.000 0.949 320 A CB -0.283 18.766 19.000 0.081 0.000 1.148 320 A HN 0.647 nan 8.150 nan 0.000 0.545 321 S N 3.164 118.961 115.700 0.162 0.000 2.612 321 S HA 0.312 4.782 4.470 0.001 0.000 0.253 321 S C -1.204 173.440 174.600 0.072 0.000 1.346 321 S CA -0.039 58.222 58.200 0.102 0.000 0.976 321 S CB -0.338 62.904 63.200 0.070 0.000 0.949 321 S HN 0.563 nan 8.310 nan 0.000 0.584 322 P HA 0.388 nan 4.420 nan 0.000 0.258 322 P C 0.212 177.524 177.300 0.020 0.000 1.416 322 P CA 0.055 63.173 63.100 0.031 0.000 0.927 322 P CB 0.113 31.826 31.700 0.021 0.000 1.444 323 K N -0.004 120.410 120.400 0.022 0.000 2.354 323 K HA 0.318 4.638 4.320 0.001 0.000 0.194 323 K C 0.592 177.175 176.600 -0.029 0.000 1.038 323 K CA -0.156 56.126 56.287 -0.007 0.000 1.052 323 K CB 0.185 32.674 32.500 -0.018 0.000 0.861 323 K HN 0.055 nan 8.250 nan 0.000 0.535 324 A N 2.323 125.152 122.820 0.015 0.000 2.598 324 A HA -0.018 4.302 4.320 0.001 0.000 0.239 324 A C -1.630 175.928 177.584 -0.043 0.000 1.032 324 A CA -0.716 51.330 52.037 0.014 0.000 0.760 324 A CB -0.053 19.004 19.000 0.096 0.000 0.946 324 A HN 0.168 nan 8.150 nan 0.000 0.512 325 P HA -0.002 nan 4.420 nan 0.000 0.222 325 P C 0.338 177.717 177.300 0.131 0.000 1.153 325 P CA 1.874 64.976 63.100 0.003 0.000 0.798 325 P CB 0.090 31.789 31.700 -0.001 0.000 0.796 326 H N -3.225 115.885 119.070 0.067 0.000 2.984 326 H HA 0.432 4.988 4.556 0.001 0.000 0.277 326 H C -0.316 175.015 175.328 0.004 0.000 1.502 326 H CA -0.668 55.389 56.048 0.016 0.000 1.195 326 H CB 0.640 30.421 29.762 0.031 0.000 1.866 326 H HN -0.333 nan 8.280 nan 0.000 0.594 327 K N -0.656 119.680 120.400 -0.108 0.000 2.380 327 K HA 0.153 4.473 4.320 0.001 0.000 0.198 327 K C -0.206 176.318 176.600 -0.127 0.000 1.070 327 K CA -0.157 56.027 56.287 -0.172 0.000 1.040 327 K CB 0.450 32.840 32.500 -0.183 0.000 0.903 327 K HN 0.432 nan 8.250 nan 0.000 0.549 328 H N 0.431 119.661 119.070 0.266 0.000 2.679 328 H HA 0.265 4.822 4.556 0.001 0.000 0.369 328 H C 0.238 175.591 175.328 0.041 0.000 1.178 328 H CA -0.420 55.727 56.048 0.165 0.000 1.419 328 H CB 0.777 30.659 29.762 0.200 0.000 1.458 328 H HN 0.137 nan 8.280 nan 0.000 0.605 329 A N 1.985 124.880 122.820 0.125 0.000 2.366 329 A HA 0.422 4.743 4.320 0.001 0.000 0.249 329 A C -0.220 177.315 177.584 -0.081 0.000 1.084 329 A CA -0.119 51.917 52.037 -0.001 0.000 0.794 329 A CB 0.030 19.032 19.000 0.003 0.000 1.034 329 A HN 0.608 nan 8.150 nan 0.000 0.491 330 I N 0.646 121.015 120.570 -0.336 0.000 2.647 330 I HA 0.451 4.621 4.170 0.001 0.000 0.295 330 I C -0.972 174.919 176.117 -0.376 0.000 1.078 330 I CA -0.789 60.206 61.300 -0.507 0.000 1.048 330 I CB 2.318 39.609 38.000 -1.183 0.000 1.239 330 I HN 0.298 nan 8.210 nan 0.000 0.421 331 V N 3.532 123.423 119.914 -0.039 0.000 2.588 331 V HA 0.410 4.531 4.120 0.001 0.000 0.304 331 V C -0.252 176.017 176.094 0.292 0.000 1.042 331 V CA -0.444 61.951 62.300 0.157 0.000 0.877 331 V CB 2.245 34.163 31.823 0.160 0.000 0.996 331 V HN 0.747 nan 8.190 nan 0.000 0.425 332 T N 4.551 119.315 114.554 0.350 0.000 2.767 332 T HA 0.577 4.927 4.350 0.001 0.000 0.288 332 T C -0.299 174.472 174.700 0.119 0.000 0.963 332 T CA -0.282 61.978 62.100 0.268 0.000 1.019 332 T CB 1.360 70.403 68.868 0.291 0.000 0.923 332 T HN 0.350 nan 8.240 nan 0.000 0.468 333 V N 4.019 123.968 119.914 0.058 0.000 2.513 333 V HA 0.666 4.786 4.120 0.001 0.000 0.299 333 V C 0.616 176.522 176.094 -0.313 0.000 1.035 333 V CA -0.871 61.316 62.300 -0.187 0.000 0.889 333 V CB 1.886 33.530 31.823 -0.299 0.000 0.988 333 V HN 1.084 nan 8.190 nan 0.000 0.440 334 T N 1.538 115.839 114.554 -0.421 0.000 2.950 334 T HA 0.804 5.154 4.350 0.001 0.000 0.288 334 T C -1.093 173.191 174.700 -0.693 0.000 1.035 334 T CA -0.533 61.361 62.100 -0.344 0.000 1.028 334 T CB 1.675 70.463 68.868 -0.133 0.000 1.109 334 T HN 0.370 nan 8.240 nan 0.000 0.514 335 Y N -0.956 119.295 120.300 -0.081 0.000 2.605 335 Y HA 0.447 4.997 4.550 0.001 0.000 0.343 335 Y C 1.454 177.271 175.900 -0.137 0.000 1.036 335 Y CA -1.125 56.909 58.100 -0.109 0.000 1.065 335 Y CB 1.586 40.027 38.460 -0.031 0.000 1.288 335 Y HN 0.729 nan 8.280 nan 0.000 0.481 336 H N -0.012 119.187 119.070 0.214 0.000 2.470 336 H HA 0.115 4.671 4.556 0.000 0.000 0.289 336 H C 0.134 175.550 175.328 0.146 0.000 1.033 336 H CA 1.148 57.280 56.048 0.141 0.000 1.331 336 H CB 0.440 30.263 29.762 0.102 0.000 1.414 336 H HN 0.482 nan 8.280 nan 0.000 0.545 337 S N -0.648 115.217 115.700 0.274 0.000 2.587 337 S HA 0.158 4.629 4.470 0.001 0.000 0.269 337 S C 0.544 175.229 174.600 0.142 0.000 1.154 337 S CA -0.777 57.539 58.200 0.193 0.000 0.824 337 S CB 2.820 66.119 63.200 0.165 0.000 1.118 337 S HN 0.034 nan 8.310 nan 0.000 0.462 338 E N 1.109 121.372 120.200 0.106 0.000 2.150 338 E HA -0.125 4.225 4.350 0.001 0.000 0.193 338 E C 1.569 178.175 176.600 0.011 0.000 0.985 338 E CA 2.023 58.451 56.400 0.046 0.000 0.814 338 E CB -0.221 29.527 29.700 0.081 0.000 0.752 338 E HN 0.746 nan 8.360 nan 0.000 0.466 339 E N 0.079 120.309 120.200 0.051 0.000 2.051 339 E HA -0.294 4.056 4.350 0.001 0.000 0.192 339 E C 2.127 178.766 176.600 0.066 0.000 0.991 339 E CA 1.332 57.764 56.400 0.053 0.000 0.799 339 E CB -0.156 29.585 29.700 0.068 0.000 0.748 339 E HN 0.426 nan 8.360 nan 0.000 0.449 340 Q N 0.501 120.369 119.800 0.113 0.000 2.096 340 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 340 Q C 2.311 178.367 176.000 0.093 0.000 0.982 340 Q CA 1.815 57.724 55.803 0.177 0.000 0.850 340 Q CB -0.092 28.831 28.738 0.308 0.000 0.901 340 Q HN 0.135 nan 8.270 nan 0.000 0.422 341 R N -0.411 119.980 120.500 -0.181 0.000 2.073 341 R HA -0.178 4.162 4.340 0.001 0.000 0.234 341 R C 2.351 178.486 176.300 -0.274 0.000 1.134 341 R CA 1.704 57.376 56.100 -0.712 0.000 0.952 341 R CB 0.005 29.816 30.300 -0.815 0.000 0.850 341 R HN 0.277 nan 8.270 nan 0.000 0.433 342 Q N 0.326 120.057 119.800 -0.114 0.000 2.096 342 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 342 Q C 1.999 178.022 176.000 0.039 0.000 0.982 342 Q CA 1.817 57.605 55.803 -0.025 0.000 0.850 342 Q CB -0.322 28.413 28.738 -0.005 0.000 0.901 342 Q HN 0.393 nan 8.270 nan 0.000 0.422 343 Q N 0.002 119.843 119.800 0.068 0.000 2.119 343 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 343 Q C 1.808 177.881 176.000 0.121 0.000 0.972 343 Q CA 1.204 57.061 55.803 0.091 0.000 0.847 343 Q CB -0.547 28.254 28.738 0.105 0.000 0.903 343 Q HN 0.351 nan 8.270 nan 0.000 0.433 344 F N 0.018 119.970 119.950 0.004 0.000 2.091 344 F HA -0.232 4.296 4.527 0.000 0.000 0.299 344 F C 1.498 177.291 175.800 -0.011 0.000 1.103 344 F CA 1.582 59.601 58.000 0.031 0.000 1.228 344 F CB -0.046 39.060 39.000 0.177 0.000 0.984 344 F HN 0.131 nan 8.300 nan 0.000 0.477 345 L N 0.011 121.408 121.223 0.289 0.000 2.109 345 L HA -0.206 4.134 4.340 0.001 0.000 0.207 345 L C 2.003 178.895 176.870 0.037 0.000 1.086 345 L CA 1.648 56.592 54.840 0.172 0.000 0.760 345 L CB -0.863 41.264 42.059 0.115 0.000 0.910 345 L HN 0.236 nan 8.230 nan 0.000 0.437 346 N N -0.785 117.931 118.700 0.028 0.000 2.166 346 N HA -0.152 4.588 4.740 0.001 0.000 0.186 346 N C 1.714 177.205 175.510 -0.032 0.000 1.019 346 N CA 1.010 54.063 53.050 0.005 0.000 0.856 346 N CB 0.135 38.635 38.487 0.022 0.000 0.993 346 N HN 0.073 nan 8.380 nan 0.000 0.426 347 V N 0.629 120.496 119.914 -0.078 0.000 2.492 347 V HA 0.038 4.159 4.120 0.001 0.000 0.241 347 V C 0.699 176.649 176.094 -0.240 0.000 1.041 347 V CA 0.516 62.744 62.300 -0.119 0.000 1.057 347 V CB 0.301 32.067 31.823 -0.094 0.000 0.711 347 V HN -0.015 nan 8.190 nan 0.000 0.468 348 V N 1.927 121.576 119.914 -0.443 0.000 2.488 348 V HA 0.168 4.288 4.120 0.001 0.000 0.277 348 V C 0.108 176.030 176.094 -0.287 0.000 1.046 348 V CA -0.445 61.493 62.300 -0.603 0.000 0.986 348 V CB 0.652 31.802 31.823 -1.122 0.000 0.989 348 V HN 0.403 nan 8.190 nan 0.000 0.475 349 K N 5.451 125.742 120.400 -0.182 0.000 2.276 349 K HA 0.476 4.797 4.320 0.001 0.000 0.285 349 K C -0.559 175.969 176.600 -0.119 0.000 1.062 349 K CA -0.100 56.124 56.287 -0.104 0.000 0.918 349 K CB 0.841 33.308 32.500 -0.054 0.000 1.055 349 K HN 0.532 nan 8.250 nan 0.000 0.477 350 I N 5.890 126.362 120.570 -0.164 0.000 2.379 350 I HA 0.115 4.285 4.170 0.001 0.000 0.290 350 I C -1.849 174.075 176.117 -0.321 0.000 1.063 350 I CA -2.127 58.971 61.300 -0.337 0.000 1.351 350 I CB 0.405 38.275 38.000 -0.217 0.000 1.410 350 I HN 0.357 nan 8.210 nan 0.000 0.505 351 P HA 0.003 nan 4.420 nan 0.000 0.267 351 P C -1.854 175.335 177.300 -0.185 0.000 1.201 351 P CA -0.877 62.070 63.100 -0.254 0.000 0.775 351 P CB -0.084 31.453 31.700 -0.272 0.000 0.854 352 P HA -0.180 nan 4.420 nan 0.000 0.215 352 P C 1.039 178.293 177.300 -0.078 0.000 1.153 352 P CA 1.811 64.866 63.100 -0.075 0.000 0.853 352 P CB -0.719 30.951 31.700 -0.049 0.000 0.788 353 T N -1.550 112.954 114.554 -0.082 0.000 2.918 353 T HA -0.084 4.266 4.350 0.001 0.000 0.271 353 T C 1.114 175.750 174.700 -0.108 0.000 1.104 353 T CA 0.840 62.892 62.100 -0.079 0.000 1.114 353 T CB -0.719 68.109 68.868 -0.066 0.000 0.855 353 T HN 0.126 nan 8.240 nan 0.000 0.518 354 I N 0.931 121.426 120.570 -0.125 0.000 2.433 354 I HA 0.435 4.605 4.170 0.001 0.000 0.292 354 I C 0.151 176.243 176.117 -0.042 0.000 1.001 354 I CA -0.990 60.242 61.300 -0.114 0.000 1.119 354 I CB 2.065 39.941 38.000 -0.206 0.000 1.289 354 I HN -0.121 nan 8.210 nan 0.000 0.438 355 R N 4.676 125.149 120.500 -0.044 0.000 2.668 355 R HA 0.553 4.894 4.340 0.001 0.000 0.279 355 R C -0.867 175.462 176.300 0.048 0.000 0.976 355 R CA -0.781 55.309 56.100 -0.016 0.000 0.978 355 R CB 1.685 31.908 30.300 -0.128 0.000 1.133 355 R HN 0.638 nan 8.270 nan 0.000 0.484 356 H N -0.045 118.943 119.070 -0.136 0.000 2.821 356 H HA 0.554 5.110 4.556 0.000 0.000 0.373 356 H C -1.311 173.862 175.328 -0.258 0.000 1.165 356 H CA -1.056 54.807 56.048 -0.308 0.000 1.154 356 H CB 1.988 31.464 29.762 -0.476 0.000 1.765 356 H HN 0.389 nan 8.280 nan 0.000 0.549 357 K N 2.102 122.322 120.400 -0.301 0.000 2.468 357 K HA 0.401 4.721 4.320 0.001 0.000 0.252 357 K C -0.595 175.879 176.600 -0.209 0.000 0.932 357 K CA -0.734 55.394 56.287 -0.264 0.000 0.794 357 K CB 2.879 35.276 32.500 -0.171 0.000 1.241 357 K HN 0.393 nan 8.250 nan 0.000 0.428 358 L N 1.870 122.979 121.223 -0.189 0.000 2.349 358 L HA 0.622 4.962 4.340 0.001 0.000 0.275 358 L C 0.673 177.411 176.870 -0.219 0.000 1.115 358 L CA -0.268 54.452 54.840 -0.201 0.000 0.820 358 L CB 0.833 42.766 42.059 -0.209 0.000 1.135 358 L HN 0.884 nan 8.230 nan 0.000 0.445 359 G N 1.876 110.513 108.800 -0.272 0.000 2.772 359 G HA2 0.644 4.604 3.960 0.001 0.000 0.284 359 G HA3 0.644 4.604 3.960 0.001 0.000 0.284 359 G C -1.758 172.811 174.900 -0.551 0.000 1.217 359 G CA -0.463 44.437 45.100 -0.335 0.000 0.831 359 G HN 0.324 nan 8.290 nan 0.000 0.523 360 F N 0.339 120.319 119.950 0.049 0.000 2.599 360 F HA 0.747 5.274 4.527 0.000 0.000 0.311 360 F C 0.389 176.225 175.800 0.061 0.000 1.076 360 F CA -0.931 57.101 58.000 0.053 0.000 0.937 360 F CB 2.691 41.717 39.000 0.043 0.000 1.282 360 F HN 0.623 nan 8.300 nan 0.000 0.460 361 M N -0.283 119.482 119.600 0.276 0.000 2.631 361 M HA 0.637 5.118 4.480 0.001 0.000 0.288 361 M C -1.222 175.167 176.300 0.147 0.000 1.260 361 M CA -0.868 54.537 55.300 0.174 0.000 0.842 361 M CB 2.056 34.725 32.600 0.114 0.000 1.743 361 M HN 0.339 nan 8.290 nan 0.000 0.461 362 S N 1.914 117.678 115.700 0.107 0.000 2.537 362 S HA 0.088 4.559 4.470 0.001 0.000 0.286 362 S C 0.840 175.496 174.600 0.093 0.000 1.299 362 S CA -0.446 57.810 58.200 0.095 0.000 1.067 362 S CB 0.754 64.019 63.200 0.109 0.000 0.864 362 S HN 0.874 nan 8.310 nan 0.000 0.494 363 M N 3.184 122.839 119.600 0.092 0.000 2.106 363 M HA -0.214 4.266 4.480 0.001 0.000 0.259 363 M C 2.147 178.501 176.300 0.089 0.000 1.068 363 M CA 1.704 57.055 55.300 0.085 0.000 1.100 363 M CB -0.283 32.365 32.600 0.080 0.000 1.351 363 M HN 0.940 nan 8.290 nan 0.000 0.404 364 H N 0.444 119.522 119.070 0.014 0.000 2.518 364 H HA -0.092 4.464 4.556 0.000 0.000 0.289 364 H C 1.262 176.591 175.328 0.002 0.000 1.051 364 H CA 1.154 57.207 56.048 0.007 0.000 1.280 364 H CB -0.152 29.612 29.762 0.004 0.000 1.380 364 H HN 0.483 nan 8.280 nan 0.000 0.566 365 L N 1.213 122.376 121.223 -0.101 0.000 2.612 365 L HA 0.142 4.482 4.340 0.001 0.000 0.230 365 L C 0.747 177.552 176.870 -0.108 0.000 1.140 365 L CA -0.091 54.665 54.840 -0.140 0.000 0.896 365 L CB 0.082 42.112 42.059 -0.049 0.000 1.065 365 L HN 0.120 nan 8.230 nan 0.000 0.447 366 L N 0.000 121.176 121.223 -0.078 0.000 2.949 366 L HA 0.000 4.340 4.340 0.001 0.000 0.249 366 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 366 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502