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 2xtj_1_C DATA FIRST_RESID 108 DATA SEQUENCE TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW KVDNALQSGN DATA SEQUENCE SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH QGLSSPVTKS DATA SEQUENCE FNRGE 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 108 T HA 0.000 nan 4.350 nan 0.000 0.228 108 T C 0.000 174.744 174.700 0.073 0.000 1.109 108 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 108 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 109 V N 1.534 121.558 119.914 0.183 0.000 2.814 109 V HA 0.535 4.655 4.120 0.001 0.000 0.307 109 V C 0.362 176.597 176.094 0.234 0.000 1.089 109 V CA 0.987 63.461 62.300 0.290 0.000 1.212 109 V CB 0.153 32.106 31.823 0.217 0.000 0.912 109 V HN 1.878 nan 8.190 nan 0.000 0.497 110 A N 6.306 129.313 122.820 0.311 0.000 2.442 110 A HA 0.827 5.148 4.320 0.001 0.000 0.284 110 A C -0.086 177.615 177.584 0.195 0.000 1.058 110 A CA -0.136 52.028 52.037 0.211 0.000 0.738 110 A CB 1.057 20.156 19.000 0.165 0.000 1.242 110 A HN 2.171 nan 8.150 nan 0.000 0.421 111 A N 4.632 127.523 122.820 0.118 0.000 2.511 111 A HA 0.607 4.927 4.320 0.001 0.000 0.242 111 A C -1.943 175.610 177.584 -0.051 0.000 1.069 111 A CA -0.774 51.274 52.037 0.019 0.000 0.763 111 A CB -0.458 18.561 19.000 0.032 0.000 1.001 111 A HN 0.601 nan 8.150 nan 0.000 0.498 112 P HA 0.182 nan 4.420 nan 0.000 0.272 112 P C -0.565 176.655 177.300 -0.132 0.000 1.230 112 P CA -0.194 62.834 63.100 -0.120 0.000 0.788 112 P CB 0.790 32.264 31.700 -0.377 0.000 0.949 113 S N 0.619 116.249 115.700 -0.116 0.000 2.448 113 S HA 0.311 4.781 4.470 0.001 0.000 0.320 113 S C 0.087 174.298 174.600 -0.648 0.000 1.071 113 S CA -0.645 57.359 58.200 -0.328 0.000 1.113 113 S CB 0.391 63.500 63.200 -0.153 0.000 0.972 113 S HN 0.163 nan 8.310 nan 0.000 0.465 114 V N 4.586 124.090 119.914 -0.683 0.000 2.546 114 V HA 0.516 4.637 4.120 0.001 0.000 0.284 114 V C -0.561 175.014 176.094 -0.866 0.000 1.050 114 V CA -0.183 61.782 62.300 -0.557 0.000 0.981 114 V CB 0.150 31.775 31.823 -0.330 0.000 0.990 114 V HN 0.752 nan 8.190 nan 0.000 0.474 115 F N 4.083 124.013 119.950 -0.033 0.000 2.569 115 F HA 0.644 5.171 4.527 0.000 0.000 0.312 115 F C -0.295 175.406 175.800 -0.165 0.000 1.109 115 F CA -0.544 57.380 58.000 -0.127 0.000 0.919 115 F CB 1.973 40.900 39.000 -0.122 0.000 1.211 115 F HN 0.330 nan 8.300 nan 0.000 0.446 116 I N 2.622 123.126 120.570 -0.110 0.000 2.530 116 I HA 0.599 4.769 4.170 0.001 0.000 0.297 116 I C -1.703 174.223 176.117 -0.319 0.000 1.011 116 I CA -0.652 60.637 61.300 -0.018 0.000 1.107 116 I CB 1.370 39.491 38.000 0.202 0.000 1.285 116 I HN 0.464 nan 8.210 nan 0.000 0.436 117 F N 7.407 127.441 119.950 0.140 0.000 2.499 117 F HA 0.536 5.064 4.527 0.000 0.000 0.333 117 F C -2.266 173.461 175.800 -0.122 0.000 1.138 117 F CA -2.116 55.875 58.000 -0.014 0.000 0.945 117 F CB 1.257 40.269 39.000 0.020 0.000 1.181 117 F HN 0.262 nan 8.300 nan 0.000 0.435 118 P HA 0.207 nan 4.420 nan 0.000 0.274 118 P C -2.588 174.613 177.300 -0.166 0.000 1.246 118 P CA -1.368 61.478 63.100 -0.424 0.000 0.795 118 P CB 0.025 31.269 31.700 -0.759 0.000 1.006 119 P HA -0.009 nan 4.420 nan 0.000 0.264 119 P C 0.112 177.326 177.300 -0.143 0.000 1.183 119 P CA 0.311 63.268 63.100 -0.239 0.000 0.763 119 P CB -0.005 31.409 31.700 -0.477 0.000 0.807 120 S N 1.821 117.462 115.700 -0.099 0.000 2.576 120 S HA 0.019 4.490 4.470 0.001 0.000 0.272 120 S C 0.832 175.399 174.600 -0.056 0.000 1.352 120 S CA -0.113 58.049 58.200 -0.064 0.000 1.021 120 S CB 0.415 63.581 63.200 -0.056 0.000 0.887 120 S HN 0.391 nan 8.310 nan 0.000 0.542 121 D N 1.460 121.841 120.400 -0.030 0.000 2.224 121 D HA -0.037 4.604 4.640 0.001 0.000 0.205 121 D C 1.642 177.932 176.300 -0.018 0.000 0.965 121 D CA 1.094 55.085 54.000 -0.014 0.000 0.852 121 D CB -0.121 40.679 40.800 -0.001 0.000 0.947 121 D HN 0.726 nan 8.370 nan 0.000 0.494 122 E N 0.975 121.160 120.200 -0.024 0.000 2.051 122 E HA -0.169 4.181 4.350 0.001 0.000 0.192 122 E C 2.037 178.619 176.600 -0.031 0.000 0.991 122 E CA 0.763 57.148 56.400 -0.024 0.000 0.799 122 E CB -0.133 29.551 29.700 -0.026 0.000 0.748 122 E HN 0.265 nan 8.360 nan 0.000 0.449 123 Q N 0.401 120.174 119.800 -0.045 0.000 2.046 123 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 123 Q C 2.200 178.167 176.000 -0.054 0.000 0.975 123 Q CA 1.043 56.813 55.803 -0.055 0.000 0.836 123 Q CB -0.086 28.606 28.738 -0.077 0.000 0.896 123 Q HN 0.308 nan 8.270 nan 0.000 0.428 124 L N 0.767 121.955 121.223 -0.058 0.000 2.042 124 L HA -0.247 4.093 4.340 0.001 0.000 0.210 124 L C 2.601 179.465 176.870 -0.010 0.000 1.076 124 L CA 1.436 56.253 54.840 -0.038 0.000 0.749 124 L CB -0.491 41.560 42.059 -0.014 0.000 0.893 124 L HN 0.196 nan 8.230 nan 0.000 0.432 125 K N 0.911 121.306 120.400 -0.009 0.000 2.000 125 K HA -0.234 4.086 4.320 0.001 0.000 0.218 125 K C 2.166 178.763 176.600 -0.005 0.000 1.053 125 K CA 2.339 58.624 56.287 -0.003 0.000 0.946 125 K CB -0.547 31.949 32.500 -0.006 0.000 0.723 125 K HN 0.364 nan 8.250 nan 0.000 0.446 126 S N -1.929 113.763 115.700 -0.013 0.000 2.469 126 S HA 0.035 4.506 4.470 0.001 0.000 0.238 126 S C 1.542 176.136 174.600 -0.010 0.000 0.998 126 S CA 1.018 59.211 58.200 -0.012 0.000 0.957 126 S CB -0.155 63.034 63.200 -0.018 0.000 0.764 126 S HN 0.656 nan 8.310 nan 0.000 0.514 127 G N 0.167 108.961 108.800 -0.010 0.000 2.421 127 G HA2 -0.080 3.880 3.960 0.001 0.000 0.188 127 G HA3 -0.080 3.880 3.960 0.001 0.000 0.188 127 G C 0.165 175.060 174.900 -0.008 0.000 1.001 127 G CA -0.029 45.069 45.100 -0.004 0.000 0.693 127 G HN 1.066 nan 8.290 nan 0.000 0.479 128 T N -1.347 113.190 114.554 -0.028 0.000 2.907 128 T HA 0.889 5.240 4.350 0.001 0.000 0.290 128 T C -0.382 174.262 174.700 -0.093 0.000 1.066 128 T CA 0.060 62.134 62.100 -0.043 0.000 1.012 128 T CB 2.430 71.274 68.868 -0.040 0.000 1.184 128 T HN 1.710 nan 8.240 nan 0.000 0.522 129 A N 0.927 123.669 122.820 -0.130 0.000 2.374 129 A HA 0.744 5.065 4.320 0.001 0.000 0.305 129 A C -0.418 177.030 177.584 -0.227 0.000 1.053 129 A CA -0.807 51.073 52.037 -0.262 0.000 0.726 129 A CB 1.398 20.122 19.000 -0.459 0.000 1.229 129 A HN 0.753 nan 8.150 nan 0.000 0.431 130 S N 1.075 116.641 115.700 -0.224 0.000 2.596 130 S HA 0.532 5.002 4.470 0.001 0.000 0.318 130 S C -0.465 174.051 174.600 -0.140 0.000 1.097 130 S CA -0.489 57.617 58.200 -0.157 0.000 1.080 130 S CB 1.394 64.538 63.200 -0.092 0.000 0.991 130 S HN 0.640 nan 8.310 nan 0.000 0.471 131 V N 3.648 123.482 119.914 -0.133 0.000 2.394 131 V HA 0.480 4.600 4.120 0.001 0.000 0.282 131 V C -0.196 176.007 176.094 0.183 0.000 1.031 131 V CA -0.658 61.652 62.300 0.016 0.000 0.881 131 V CB 1.413 33.221 31.823 -0.025 0.000 0.982 131 V HN 0.642 nan 8.190 nan 0.000 0.451 132 V N 4.307 124.450 119.914 0.381 0.000 2.409 132 V HA 0.329 4.449 4.120 0.001 0.000 0.291 132 V C -0.043 176.423 176.094 0.620 0.000 1.020 132 V CA -0.432 62.143 62.300 0.458 0.000 0.848 132 V CB 1.632 33.617 31.823 0.270 0.000 0.990 132 V HN 1.041 nan 8.190 nan 0.000 0.430 133 c N 6.950 125.891 118.600 0.569 0.000 2.341 133 c HA 0.815 5.385 4.570 0.001 0.000 0.338 133 c C -0.380 173.866 174.090 0.260 0.000 1.257 133 c CA -0.539 55.957 56.329 0.278 0.000 1.883 133 c CB 0.620 43.025 42.510 -0.174 0.000 2.334 133 c HN 0.816 nan 8.230 nan 0.000 0.524 134 L N 6.637 128.024 121.223 0.273 0.000 2.349 134 L HA 0.758 5.099 4.340 0.001 0.000 0.278 134 L C -1.419 175.566 176.870 0.192 0.000 0.996 134 L CA -0.173 54.845 54.840 0.296 0.000 0.825 134 L CB 1.367 43.717 42.059 0.484 0.000 1.243 134 L HN 0.539 nan 8.230 nan 0.000 0.412 135 L N 4.965 126.286 121.223 0.164 0.000 2.298 135 L HA 0.551 4.892 4.340 0.001 0.000 0.284 135 L C -0.340 176.724 176.870 0.324 0.000 1.013 135 L CA -0.131 54.771 54.840 0.103 0.000 0.824 135 L CB 1.230 43.228 42.059 -0.101 0.000 1.221 135 L HN 0.640 nan 8.230 nan 0.000 0.418 136 N N 2.028 120.895 118.700 0.279 0.000 2.372 136 N HA 0.370 5.111 4.740 0.001 0.000 0.291 136 N C -0.587 175.083 175.510 0.267 0.000 1.024 136 N CA -0.416 52.816 53.050 0.303 0.000 0.873 136 N CB 0.769 39.480 38.487 0.373 0.000 1.206 136 N HN 0.452 nan 8.380 nan 0.000 0.486 137 N N 1.218 120.019 118.700 0.168 0.000 2.688 137 N HA -0.229 4.511 4.740 0.001 0.000 0.258 137 N C -1.371 174.207 175.510 0.113 0.000 1.016 137 N CA 0.996 54.087 53.050 0.068 0.000 0.747 137 N CB -1.442 37.086 38.487 0.067 0.000 0.895 137 N HN 0.468 nan 8.380 nan 0.000 0.543 138 F N -1.872 118.104 119.950 0.044 0.000 2.509 138 F HA 0.835 5.362 4.527 0.000 0.000 0.334 138 F C -0.113 175.828 175.800 0.235 0.000 1.060 138 F CA -1.380 56.627 58.000 0.012 0.000 0.997 138 F CB 1.262 40.099 39.000 -0.272 0.000 1.271 138 F HN 0.044 nan 8.300 nan 0.000 0.488 139 Y N 1.762 122.268 120.300 0.342 0.000 2.480 139 Y HA 0.448 4.999 4.550 0.000 0.000 0.329 139 Y C -2.874 173.310 175.900 0.474 0.000 1.127 139 Y CA -2.124 56.190 58.100 0.358 0.000 1.037 139 Y CB 2.312 40.860 38.460 0.147 0.000 1.320 139 Y HN 0.515 nan 8.280 nan 0.000 0.446 140 P HA 0.170 nan 4.420 nan 0.000 0.297 140 P C 0.156 177.453 177.300 -0.004 0.000 1.303 140 P CA -0.072 62.590 63.100 -0.731 0.000 0.753 140 P CB 1.029 32.392 31.700 -0.562 0.000 1.281 141 R N -0.451 119.939 120.500 -0.183 0.000 2.115 141 R HA -0.083 4.257 4.340 0.001 0.000 0.230 141 R C 0.044 176.416 176.300 0.120 0.000 1.111 141 R CA 0.977 56.946 56.100 -0.219 0.000 0.976 141 R CB -0.338 29.543 30.300 -0.697 0.000 0.870 141 R HN 0.406 nan 8.270 nan 0.000 0.445 142 E N 0.470 120.685 120.200 0.025 0.000 2.417 142 E HA 0.191 4.541 4.350 0.001 0.000 0.261 142 E C -1.050 175.597 176.600 0.078 0.000 1.000 142 E CA 0.593 56.997 56.400 0.006 0.000 0.919 142 E CB 1.338 30.989 29.700 -0.081 0.000 0.955 142 E HN 0.389 nan 8.360 nan 0.000 0.455 143 A N 3.276 126.113 122.820 0.029 0.000 2.566 143 A HA 0.585 4.905 4.320 0.001 0.000 0.297 143 A C -1.105 176.434 177.584 -0.076 0.000 1.059 143 A CA -0.947 51.060 52.037 -0.051 0.000 0.691 143 A CB 1.298 20.129 19.000 -0.283 0.000 1.282 143 A HN 0.371 nan 8.150 nan 0.000 0.401 144 K N 0.973 121.317 120.400 -0.093 0.000 2.182 144 K HA 0.718 5.038 4.320 0.001 0.000 0.262 144 K C -1.588 174.939 176.600 -0.122 0.000 0.957 144 K CA -0.269 55.967 56.287 -0.084 0.000 0.842 144 K CB 1.697 34.154 32.500 -0.071 0.000 1.099 144 K HN 0.538 nan 8.250 nan 0.000 0.438 145 V N 4.413 124.257 119.914 -0.117 0.000 2.482 145 V HA 0.326 4.446 4.120 0.001 0.000 0.295 145 V C -1.112 174.878 176.094 -0.172 0.000 1.026 145 V CA -0.711 61.477 62.300 -0.187 0.000 0.856 145 V CB 1.412 33.109 31.823 -0.211 0.000 1.001 145 V HN 0.800 nan 8.190 nan 0.000 0.424 146 Q N 3.401 123.081 119.800 -0.201 0.000 2.333 146 Q HA 0.491 4.832 4.340 0.001 0.000 0.265 146 Q C -1.494 174.417 176.000 -0.148 0.000 0.989 146 Q CA -0.183 55.555 55.803 -0.108 0.000 0.842 146 Q CB 1.499 30.196 28.738 -0.069 0.000 1.262 146 Q HN 0.678 nan 8.270 nan 0.000 0.451 147 W N 3.283 124.583 121.300 -0.000 0.000 2.438 147 W HA 0.506 5.167 4.660 0.000 0.000 0.324 147 W C -0.129 176.373 176.519 -0.027 0.000 1.119 147 W CA -0.551 56.797 57.345 0.005 0.000 1.221 147 W CB 1.282 30.757 29.460 0.026 0.000 1.253 147 W HN 0.259 nan 8.180 nan 0.000 0.555 148 K N 2.534 123.086 120.400 0.254 0.000 2.507 148 K HA 0.469 4.790 4.320 0.001 0.000 0.251 148 K C -1.486 175.100 176.600 -0.024 0.000 0.943 148 K CA -0.918 55.413 56.287 0.075 0.000 0.794 148 K CB 2.346 34.855 32.500 0.015 0.000 1.188 148 K HN 0.143 nan 8.250 nan 0.000 0.428 149 V N 3.177 122.994 119.914 -0.162 0.000 2.347 149 V HA 0.096 4.216 4.120 0.001 0.000 0.280 149 V C -0.073 175.796 176.094 -0.374 0.000 1.021 149 V CA -0.545 61.495 62.300 -0.432 0.000 0.847 149 V CB 1.087 32.566 31.823 -0.573 0.000 0.990 149 V HN 0.849 nan 8.190 nan 0.000 0.444 150 D N 4.025 124.219 120.400 -0.343 0.000 2.701 150 D HA -0.239 4.402 4.640 0.001 0.000 0.235 150 D C 0.947 177.181 176.300 -0.110 0.000 1.155 150 D CA 1.428 55.325 54.000 -0.170 0.000 0.649 150 D CB -0.970 39.796 40.800 -0.056 0.000 1.050 150 D HN 0.984 nan 8.370 nan 0.000 0.425 151 N N -2.494 116.142 118.700 -0.106 0.000 2.936 151 N HA -0.252 4.488 4.740 0.001 0.000 0.236 151 N C -0.169 175.307 175.510 -0.057 0.000 0.930 151 N CA 1.292 54.303 53.050 -0.065 0.000 0.966 151 N CB -0.598 37.861 38.487 -0.047 0.000 1.090 151 N HN 0.517 nan 8.380 nan 0.000 0.592 152 A N 0.535 123.307 122.820 -0.081 0.000 2.302 152 A HA 0.512 4.833 4.320 0.001 0.000 0.295 152 A C 0.189 177.744 177.584 -0.048 0.000 1.235 152 A CA -0.365 51.632 52.037 -0.067 0.000 0.876 152 A CB 0.337 19.282 19.000 -0.091 0.000 1.133 152 A HN 0.398 nan 8.150 nan 0.000 0.533 153 L N 2.285 123.498 121.223 -0.017 0.000 2.513 153 L HA 0.256 4.596 4.340 0.001 0.000 0.272 153 L C 0.197 177.080 176.870 0.021 0.000 1.187 153 L CA 0.739 55.587 54.840 0.013 0.000 0.895 153 L CB 0.306 42.372 42.059 0.012 0.000 1.147 153 L HN 0.715 nan 8.230 nan 0.000 0.483 154 Q N 2.975 122.813 119.800 0.064 0.000 2.257 154 Q HA 0.571 4.911 4.340 0.001 0.000 0.255 154 Q C -1.021 175.025 176.000 0.077 0.000 0.920 154 Q CA 0.132 55.968 55.803 0.056 0.000 0.927 154 Q CB 1.522 30.299 28.738 0.065 0.000 1.229 154 Q HN 0.754 nan 8.270 nan 0.000 0.433 155 S N 1.910 117.636 115.700 0.043 0.000 2.733 155 S HA 0.582 5.053 4.470 0.001 0.000 0.294 155 S C 0.109 174.729 174.600 0.034 0.000 1.149 155 S CA 0.199 58.426 58.200 0.044 0.000 1.034 155 S CB 0.661 63.878 63.200 0.028 0.000 1.015 155 S HN 0.989 nan 8.310 nan 0.000 0.486 156 G N 4.043 112.870 108.800 0.044 0.000 2.153 156 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 156 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 156 G C 0.193 175.107 174.900 0.024 0.000 0.994 156 G CA 0.518 45.638 45.100 0.033 0.000 0.698 156 G HN 0.986 nan 8.290 nan 0.000 0.521 157 N N -0.455 118.257 118.700 0.021 0.000 2.299 157 N HA 0.252 4.992 4.740 0.001 0.000 0.246 157 N C 0.324 175.821 175.510 -0.021 0.000 1.254 157 N CA 0.644 53.691 53.050 -0.006 0.000 0.879 157 N CB 0.130 38.602 38.487 -0.026 0.000 1.214 157 N HN 0.692 nan 8.380 nan 0.000 0.510 158 S N -0.622 115.101 115.700 0.038 0.000 2.689 158 S HA 0.675 5.145 4.470 0.001 0.000 0.306 158 S C -0.481 174.184 174.600 0.107 0.000 1.104 158 S CA -0.634 57.617 58.200 0.086 0.000 0.973 158 S CB 2.242 65.608 63.200 0.277 0.000 1.121 158 S HN 0.188 nan 8.310 nan 0.000 0.523 159 Q N -0.256 119.624 119.800 0.133 0.000 2.456 159 Q HA 0.533 4.873 4.340 0.001 0.000 0.284 159 Q C -1.527 174.552 176.000 0.132 0.000 1.061 159 Q CA -0.768 55.099 55.803 0.106 0.000 0.799 159 Q CB 2.618 31.397 28.738 0.069 0.000 1.445 159 Q HN 0.812 nan 8.270 nan 0.000 0.411 160 E N 0.290 120.551 120.200 0.102 0.000 2.408 160 E HA 0.687 5.038 4.350 0.001 0.000 0.275 160 E C -1.377 175.272 176.600 0.083 0.000 0.935 160 E CA -0.752 55.710 56.400 0.104 0.000 0.775 160 E CB 2.535 32.292 29.700 0.095 0.000 1.277 160 E HN 0.283 nan 8.360 nan 0.000 0.455 161 S N 0.582 116.336 115.700 0.091 0.000 2.540 161 S HA 0.505 4.975 4.470 0.001 0.000 0.275 161 S C -1.231 173.427 174.600 0.097 0.000 1.123 161 S CA -0.615 57.632 58.200 0.078 0.000 0.907 161 S CB 1.811 65.053 63.200 0.070 0.000 1.081 161 S HN 0.273 nan 8.310 nan 0.000 0.476 162 V N 2.866 122.830 119.914 0.082 0.000 2.604 162 V HA 0.563 4.683 4.120 0.001 0.000 0.305 162 V C 0.434 176.582 176.094 0.091 0.000 1.043 162 V CA -0.891 61.466 62.300 0.096 0.000 0.888 162 V CB 2.002 33.856 31.823 0.052 0.000 0.995 162 V HN 1.018 nan 8.190 nan 0.000 0.429 163 T N 1.003 115.624 114.554 0.111 0.000 2.868 163 T HA 0.369 4.719 4.350 0.001 0.000 0.292 163 T C -0.015 174.785 174.700 0.167 0.000 1.028 163 T CA -0.693 61.469 62.100 0.103 0.000 1.059 163 T CB 0.855 69.764 68.868 0.068 0.000 0.991 163 T HN 0.580 nan 8.240 nan 0.000 0.531 164 E N 1.080 121.352 120.200 0.120 0.000 2.390 164 E HA 0.063 4.413 4.350 0.001 0.000 0.261 164 E C 0.366 177.006 176.600 0.066 0.000 1.076 164 E CA -0.173 56.312 56.400 0.143 0.000 0.905 164 E CB 0.511 30.258 29.700 0.077 0.000 0.984 164 E HN 0.672 nan 8.360 nan 0.000 0.427 165 Q N 1.298 121.098 119.800 0.000 0.000 2.333 165 Q HA -0.103 4.237 4.340 0.001 0.000 0.299 165 Q C 0.002 175.882 176.000 -0.199 0.000 1.067 165 Q CA 0.485 56.076 55.803 -0.354 0.000 0.943 165 Q CB 0.532 29.072 28.738 -0.331 0.000 1.233 165 Q HN 0.363 nan 8.270 nan 0.000 0.401 166 D N 0.704 120.964 120.400 -0.234 0.000 2.382 166 D HA -0.033 4.607 4.640 0.001 0.000 0.245 166 D C 0.787 177.026 176.300 -0.102 0.000 1.120 166 D CA 0.343 54.262 54.000 -0.135 0.000 0.890 166 D CB 1.116 41.840 40.800 -0.128 0.000 1.201 166 D HN 0.686 nan 8.370 nan 0.000 0.433 167 S N 2.691 118.351 115.700 -0.067 0.000 2.399 167 S HA -0.196 4.275 4.470 0.001 0.000 0.231 167 S C 1.811 176.379 174.600 -0.053 0.000 1.022 167 S CA 1.617 59.786 58.200 -0.051 0.000 0.983 167 S CB -0.175 63.004 63.200 -0.035 0.000 0.803 167 S HN 0.616 nan 8.310 nan 0.000 0.480 168 K N 1.437 121.803 120.400 -0.056 0.000 2.329 168 K HA 0.152 4.472 4.320 0.001 0.000 0.198 168 K C 1.506 178.068 176.600 -0.063 0.000 1.085 168 K CA 0.891 57.147 56.287 -0.050 0.000 0.961 168 K CB -0.552 31.926 32.500 -0.037 0.000 0.971 168 K HN 0.739 nan 8.250 nan 0.000 0.502 169 D N -1.421 118.932 120.400 -0.079 0.000 2.500 169 D HA 0.089 4.729 4.640 0.001 0.000 0.217 169 D C -0.387 175.828 176.300 -0.140 0.000 1.159 169 D CA 0.751 54.696 54.000 -0.091 0.000 0.828 169 D CB 0.309 41.069 40.800 -0.066 0.000 1.039 169 D HN 0.076 nan 8.370 nan 0.000 0.512 170 S N 0.074 115.675 115.700 -0.164 0.000 3.682 170 S HA -0.143 4.327 4.470 0.001 0.000 0.354 170 S C 0.324 174.738 174.600 -0.310 0.000 1.034 170 S CA 1.071 59.131 58.200 -0.233 0.000 1.084 170 S CB -2.445 60.618 63.200 -0.228 0.000 0.903 170 S HN 0.824 nan 8.310 nan 0.000 0.470 171 T N -1.535 112.838 114.554 -0.301 0.000 2.942 171 T HA 0.787 5.137 4.350 0.001 0.000 0.289 171 T C -0.356 174.021 174.700 -0.537 0.000 1.044 171 T CA -0.837 61.068 62.100 -0.325 0.000 1.023 171 T CB 1.144 69.925 68.868 -0.144 0.000 1.123 171 T HN 0.141 nan 8.240 nan 0.000 0.512 172 Y N -0.186 119.906 120.300 -0.346 0.000 2.488 172 Y HA 0.683 5.233 4.550 0.000 0.000 0.325 172 Y C 0.682 176.185 175.900 -0.661 0.000 1.204 172 Y CA -0.868 56.928 58.100 -0.506 0.000 1.229 172 Y CB 1.891 39.973 38.460 -0.630 0.000 1.274 172 Y HN 0.731 nan 8.280 nan 0.000 0.493 173 S N 1.605 117.217 115.700 -0.146 0.000 2.541 173 S HA 0.595 5.066 4.470 0.001 0.000 0.280 173 S C -1.650 173.093 174.600 0.238 0.000 1.112 173 S CA -0.767 57.483 58.200 0.083 0.000 0.925 173 S CB 1.661 64.930 63.200 0.115 0.000 1.067 173 S HN 0.579 nan 8.310 nan 0.000 0.479 174 L N 2.927 124.408 121.223 0.431 0.000 2.365 174 L HA 0.776 5.116 4.340 0.001 0.000 0.273 174 L C -0.524 176.477 176.870 0.220 0.000 1.000 174 L CA -0.264 54.765 54.840 0.315 0.000 0.819 174 L CB 1.721 43.994 42.059 0.356 0.000 1.284 174 L HN 0.771 nan 8.230 nan 0.000 0.418 175 S N 2.547 118.350 115.700 0.171 0.000 2.478 175 S HA 0.598 5.068 4.470 0.001 0.000 0.312 175 S C -0.622 174.078 174.600 0.168 0.000 1.094 175 S CA -0.577 57.723 58.200 0.166 0.000 1.081 175 S CB 1.742 65.026 63.200 0.139 0.000 1.007 175 S HN 0.611 nan 8.310 nan 0.000 0.475 176 S N 2.141 117.965 115.700 0.206 0.000 2.501 176 S HA 0.729 5.199 4.470 0.001 0.000 0.301 176 S C -0.774 174.085 174.600 0.431 0.000 1.096 176 S CA -0.402 57.972 58.200 0.290 0.000 1.063 176 S CB 1.107 64.463 63.200 0.259 0.000 1.042 176 S HN 0.829 nan 8.310 nan 0.000 0.494 177 T N 4.792 119.562 114.554 0.359 0.000 2.847 177 T HA 0.389 4.739 4.350 0.001 0.000 0.291 177 T C -0.949 173.786 174.700 0.060 0.000 0.998 177 T CA -0.402 61.833 62.100 0.225 0.000 0.967 177 T CB 0.953 69.885 68.868 0.107 0.000 0.954 177 T HN 0.518 nan 8.240 nan 0.000 0.441 178 L N 3.723 124.788 121.223 -0.263 0.000 2.292 178 L HA 0.639 4.979 4.340 0.001 0.000 0.284 178 L C -0.058 176.631 176.870 -0.302 0.000 1.065 178 L CA 0.387 54.886 54.840 -0.569 0.000 0.806 178 L CB 1.155 42.372 42.059 -1.403 0.000 1.175 178 L HN 0.521 nan 8.230 nan 0.000 0.431 179 T N 6.368 120.805 114.554 -0.195 0.000 2.797 179 T HA 0.727 5.078 4.350 0.001 0.000 0.279 179 T C -0.522 174.127 174.700 -0.084 0.000 0.991 179 T CA -0.250 61.779 62.100 -0.117 0.000 0.979 179 T CB 0.703 69.529 68.868 -0.069 0.000 0.943 179 T HN 0.500 nan 8.240 nan 0.000 0.444 180 L N 1.759 122.949 121.223 -0.054 0.000 2.409 180 L HA 0.607 4.947 4.340 0.001 0.000 0.255 180 L C 0.244 177.125 176.870 0.018 0.000 1.027 180 L CA -1.213 53.634 54.840 0.012 0.000 0.834 180 L CB 2.270 44.389 42.059 0.101 0.000 1.426 180 L HN 0.636 nan 8.230 nan 0.000 0.411 181 S N -0.685 115.047 115.700 0.053 0.000 2.601 181 S HA 0.208 4.679 4.470 0.001 0.000 0.271 181 S C 0.751 175.411 174.600 0.099 0.000 1.305 181 S CA -0.635 57.597 58.200 0.054 0.000 1.022 181 S CB 1.563 64.794 63.200 0.052 0.000 0.940 181 S HN 0.709 nan 8.310 nan 0.000 0.525 182 K N 1.370 121.816 120.400 0.076 0.000 2.074 182 K HA -0.212 4.108 4.320 0.001 0.000 0.209 182 K C 2.185 178.876 176.600 0.152 0.000 1.048 182 K CA 1.634 57.992 56.287 0.118 0.000 0.926 182 K CB -0.959 31.584 32.500 0.071 0.000 0.713 182 K HN 0.835 nan 8.250 nan 0.000 0.444 183 A N 1.370 124.252 122.820 0.103 0.000 1.908 183 A HA -0.200 4.121 4.320 0.001 0.000 0.218 183 A C 1.825 179.478 177.584 0.114 0.000 1.181 183 A CA 2.053 54.142 52.037 0.088 0.000 0.627 183 A CB -0.463 18.572 19.000 0.058 0.000 0.818 183 A HN 0.358 nan 8.150 nan 0.000 0.445 184 D N -2.190 118.301 120.400 0.153 0.000 2.149 184 D HA -0.088 4.552 4.640 0.001 0.000 0.201 184 D C 1.679 178.183 176.300 0.340 0.000 0.972 184 D CA 1.112 55.242 54.000 0.217 0.000 0.835 184 D CB -0.331 40.583 40.800 0.190 0.000 0.966 184 D HN 0.529 nan 8.370 nan 0.000 0.476 185 Y N 1.735 122.147 120.300 0.188 0.000 2.165 185 Y HA -0.133 4.417 4.550 0.001 0.000 0.286 185 Y C 1.447 177.484 175.900 0.228 0.000 1.155 185 Y CA 1.510 59.746 58.100 0.227 0.000 1.164 185 Y CB -0.055 38.444 38.460 0.066 0.000 0.978 185 Y HN -0.083 nan 8.280 nan 0.000 0.513 186 E N -0.038 120.229 120.200 0.112 0.000 2.365 186 E HA -0.031 4.319 4.350 0.001 0.000 0.188 186 E C 1.278 177.860 176.600 -0.032 0.000 1.102 186 E CA 0.010 56.405 56.400 -0.008 0.000 0.927 186 E CB 0.021 29.755 29.700 0.056 0.000 1.073 186 E HN 0.342 nan 8.360 nan 0.000 0.467 187 K N -0.572 119.806 120.400 -0.037 0.000 2.402 187 K HA 0.108 4.428 4.320 0.001 0.000 0.203 187 K C -0.475 175.835 176.600 -0.484 0.000 1.077 187 K CA 0.137 56.288 56.287 -0.228 0.000 1.051 187 K CB 0.494 32.850 32.500 -0.240 0.000 0.907 187 K HN 0.069 nan 8.250 nan 0.000 0.554 188 H N -1.493 117.557 119.070 -0.034 0.000 2.865 188 H HA 0.293 4.850 4.556 0.001 0.000 0.372 188 H C -0.055 175.247 175.328 -0.043 0.000 1.173 188 H CA -0.913 55.082 56.048 -0.090 0.000 1.147 188 H CB 2.010 31.638 29.762 -0.223 0.000 1.805 188 H HN -0.214 nan 8.280 nan 0.000 0.553 189 K N 0.365 120.778 120.400 0.021 0.000 2.273 189 K HA 0.250 4.571 4.320 0.001 0.000 0.206 189 K C -0.510 176.090 176.600 -0.001 0.000 1.072 189 K CA 0.490 56.788 56.287 0.019 0.000 0.953 189 K CB 0.557 33.050 32.500 -0.012 0.000 1.043 189 K HN 0.336 nan 8.250 nan 0.000 0.477 190 V N 2.596 122.424 119.914 -0.143 0.000 2.407 190 V HA 0.330 4.450 4.120 0.001 0.000 0.278 190 V C -1.118 174.731 176.094 -0.409 0.000 1.037 190 V CA -0.596 61.592 62.300 -0.187 0.000 0.900 190 V CB 0.841 32.588 31.823 -0.128 0.000 0.983 190 V HN 0.125 nan 8.190 nan 0.000 0.459 191 Y N 2.899 122.961 120.300 -0.396 0.000 2.332 191 Y HA 0.703 5.253 4.550 0.000 0.000 0.326 191 Y C 0.260 176.096 175.900 -0.106 0.000 0.978 191 Y CA -0.502 57.420 58.100 -0.297 0.000 1.205 191 Y CB 1.976 40.103 38.460 -0.554 0.000 1.131 191 Y HN 0.698 nan 8.280 nan 0.000 0.462 192 A N 2.347 125.276 122.820 0.181 0.000 2.330 192 A HA 0.607 4.927 4.320 0.001 0.000 0.313 192 A C -1.198 176.469 177.584 0.138 0.000 1.124 192 A CA -0.672 51.444 52.037 0.133 0.000 0.774 192 A CB 0.730 19.748 19.000 0.030 0.000 1.198 192 A HN 0.849 nan 8.150 nan 0.000 0.465 193 c N 2.963 121.534 118.600 -0.048 0.000 2.251 193 c HA 0.660 5.230 4.570 0.001 0.000 0.323 193 c C -0.130 173.800 174.090 -0.267 0.000 1.241 193 c CA -0.354 55.736 56.329 -0.397 0.000 1.601 193 c CB -0.505 41.669 42.510 -0.561 0.000 2.251 193 c HN 0.893 nan 8.230 nan 0.000 0.488 194 E N 4.257 124.298 120.200 -0.266 0.000 2.171 194 E HA 0.637 4.987 4.350 0.001 0.000 0.271 194 E C -1.432 175.047 176.600 -0.203 0.000 0.916 194 E CA -0.384 55.907 56.400 -0.182 0.000 0.774 194 E CB 1.771 31.400 29.700 -0.118 0.000 1.128 194 E HN 0.630 nan 8.360 nan 0.000 0.403 195 V N 3.916 123.725 119.914 -0.175 0.000 2.483 195 V HA 0.314 4.434 4.120 0.001 0.000 0.297 195 V C -0.416 175.601 176.094 -0.129 0.000 1.027 195 V CA -0.660 61.531 62.300 -0.181 0.000 0.855 195 V CB 1.912 33.601 31.823 -0.223 0.000 0.995 195 V HN 0.723 nan 8.190 nan 0.000 0.424 196 T N 3.779 118.267 114.554 -0.110 0.000 2.824 196 T HA 0.735 5.085 4.350 0.001 0.000 0.280 196 T C -0.867 173.815 174.700 -0.030 0.000 0.995 196 T CA -0.506 61.554 62.100 -0.067 0.000 1.009 196 T CB 1.212 70.040 68.868 -0.067 0.000 0.955 196 T HN 0.897 nan 8.240 nan 0.000 0.452 197 H N 0.769 119.762 119.070 -0.128 0.000 3.121 197 H HA 0.217 4.773 4.556 0.001 0.000 0.337 197 H C 0.674 175.963 175.328 -0.065 0.000 1.198 197 H CA -0.648 55.326 56.048 -0.123 0.000 1.274 197 H CB 1.357 31.004 29.762 -0.191 0.000 1.954 197 H HN 0.602 nan 8.280 nan 0.000 0.531 198 Q N 2.411 121.901 119.800 -0.516 0.000 2.508 198 Q HA 0.020 4.360 4.340 0.001 0.000 0.214 198 Q C 1.027 176.993 176.000 -0.056 0.000 0.979 198 Q CA 1.571 57.225 55.803 -0.248 0.000 0.911 198 Q CB 0.158 28.741 28.738 -0.257 0.000 0.969 198 Q HN 0.651 nan 8.270 nan 0.000 0.504 199 G N 0.524 109.426 108.800 0.170 0.000 3.042 199 G HA2 0.251 4.211 3.960 0.001 0.000 0.212 199 G HA3 0.251 4.211 3.960 0.001 0.000 0.212 199 G C 0.015 175.002 174.900 0.146 0.000 1.166 199 G CA -0.333 44.916 45.100 0.248 0.000 0.767 199 G HN 0.197 nan 8.290 nan 0.000 0.546 200 L N 0.959 122.246 121.223 0.107 0.000 2.341 200 L HA 0.254 4.594 4.340 0.001 0.000 0.278 200 L C 1.603 178.482 176.870 0.015 0.000 1.005 200 L CA -0.695 54.170 54.840 0.041 0.000 0.818 200 L CB 2.140 44.210 42.059 0.017 0.000 1.259 200 L HN 0.127 nan 8.230 nan 0.000 0.418 201 S N 0.479 116.182 115.700 0.006 0.000 2.400 201 S HA -0.071 4.399 4.470 0.001 0.000 0.232 201 S C 0.677 175.271 174.600 -0.011 0.000 1.025 201 S CA 0.740 58.938 58.200 -0.003 0.000 0.993 201 S CB -0.305 62.893 63.200 -0.002 0.000 0.808 201 S HN 0.760 nan 8.310 nan 0.000 0.478 202 S N -0.403 115.287 115.700 -0.016 0.000 2.565 202 S HA 0.579 5.049 4.470 0.001 0.000 0.269 202 S C -3.598 170.982 174.600 -0.033 0.000 1.153 202 S CA -1.673 56.512 58.200 -0.024 0.000 0.835 202 S CB 0.601 63.787 63.200 -0.023 0.000 1.122 202 S HN -0.031 nan 8.310 nan 0.000 0.462 203 P HA 0.177 nan 4.420 nan 0.000 0.258 203 P C -0.755 176.508 177.300 -0.061 0.000 1.187 203 P CA -0.046 63.021 63.100 -0.056 0.000 0.767 203 P CB 0.191 31.857 31.700 -0.056 0.000 0.770 204 V N 4.970 124.838 119.914 -0.077 0.000 2.498 204 V HA 0.186 4.306 4.120 0.001 0.000 0.279 204 V C 0.566 176.601 176.094 -0.098 0.000 1.048 204 V CA 0.321 62.571 62.300 -0.084 0.000 0.967 204 V CB 1.298 33.062 31.823 -0.099 0.000 0.988 204 V HN 0.512 nan 8.190 nan 0.000 0.473 205 T N 6.047 120.553 114.554 -0.080 0.000 2.823 205 T HA 0.481 4.831 4.350 0.001 0.000 0.279 205 T C -0.417 174.244 174.700 -0.066 0.000 0.998 205 T CA -0.766 61.288 62.100 -0.077 0.000 0.994 205 T CB 1.181 70.017 68.868 -0.053 0.000 0.960 205 T HN 0.406 nan 8.240 nan 0.000 0.448 206 K N 2.559 122.920 120.400 -0.065 0.000 2.463 206 K HA 0.633 4.954 4.320 0.001 0.000 0.255 206 K C -0.711 175.919 176.600 0.051 0.000 0.942 206 K CA -0.520 55.753 56.287 -0.023 0.000 0.814 206 K CB 2.045 34.508 32.500 -0.062 0.000 1.122 206 K HN 0.881 nan 8.250 nan 0.000 0.425 207 S N 1.671 117.433 115.700 0.103 0.000 2.685 207 S HA 0.826 5.296 4.470 0.001 0.000 0.282 207 S C -0.818 173.948 174.600 0.276 0.000 1.159 207 S CA -0.917 57.378 58.200 0.158 0.000 0.833 207 S CB 1.451 64.684 63.200 0.056 0.000 1.151 207 S HN 0.472 nan 8.310 nan 0.000 0.485 208 F N -1.062 118.976 119.950 0.147 0.000 2.645 208 F HA 0.782 5.309 4.527 0.000 0.000 0.310 208 F C -1.492 174.406 175.800 0.162 0.000 1.102 208 F CA -1.104 56.973 58.000 0.128 0.000 0.952 208 F CB 0.769 39.839 39.000 0.117 0.000 1.326 208 F HN 0.512 nan 8.300 nan 0.000 0.456 209 N N 1.439 120.274 118.700 0.224 0.000 2.456 209 N HA 0.303 5.043 4.740 0.001 0.000 0.288 209 N C -0.918 174.771 175.510 0.299 0.000 1.059 209 N CA -0.879 52.255 53.050 0.140 0.000 0.946 209 N CB 1.162 39.712 38.487 0.104 0.000 1.150 209 N HN 0.556 nan 8.380 nan 0.000 0.479 210 R N 1.941 122.564 120.500 0.205 0.000 2.458 210 R HA 0.214 4.554 4.340 0.001 0.000 0.303 210 R C -0.111 176.277 176.300 0.146 0.000 1.013 210 R CA 0.495 56.725 56.100 0.216 0.000 1.026 210 R CB -0.576 29.707 30.300 -0.029 0.000 0.948 210 R HN 0.874 nan 8.270 nan 0.000 0.417 211 G N 2.365 111.264 108.800 0.165 0.000 2.734 211 G HA2 -0.113 3.847 3.960 0.001 0.000 0.277 211 G HA3 -0.113 3.847 3.960 0.001 0.000 0.277 211 G C 0.218 175.179 174.900 0.102 0.000 1.099 211 G CA 0.384 45.547 45.100 0.106 0.000 1.218 211 G HN 1.166 nan 8.290 nan 0.000 0.554 212 E N 0.000 120.263 120.200 0.106 0.000 2.725 212 E HA 0.000 4.350 4.350 0.001 0.000 0.291 212 E CA 0.000 56.454 56.400 0.090 0.000 0.976 212 E CB 0.000 29.733 29.700 0.055 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440