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 3htu_1_E DATA FIRST_RESID 102 DATA SEQUENCE RRPEEWGKLI YQWVSRSGQN NSVFTLYELT NGEDTEDEEF HGLDEATLLR DATA SEQUENCE ALQALQQEHK AEIITVSDGR GVKFF 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 102 R HA 0.000 nan 4.340 nan 0.000 0.000 102 R C 0.000 176.206 176.300 -0.156 0.000 0.000 102 R CA 0.000 55.951 56.100 -0.249 0.000 0.000 102 R CB 0.000 29.950 30.300 -0.583 0.000 0.000 103 R N 3.984 124.385 120.500 -0.166 0.000 2.573 103 R HA 0.349 4.689 4.340 0.000 0.000 0.272 103 R C -1.633 174.686 176.300 0.032 0.000 1.009 103 R CA -1.817 54.262 56.100 -0.034 0.000 1.059 103 R CB 0.707 30.988 30.300 -0.031 0.000 1.112 103 R HN 0.365 nan 8.270 nan 0.000 0.517 104 P HA -0.205 nan 4.420 nan 0.000 0.220 104 P C 0.217 177.620 177.300 0.172 0.000 1.148 104 P CA 1.320 64.571 63.100 0.252 0.000 0.803 104 P CB 0.254 32.050 31.700 0.161 0.000 0.782 105 E N 0.736 120.981 120.200 0.076 0.000 2.106 105 E HA -0.189 4.162 4.350 0.000 0.000 0.192 105 E C 1.972 178.596 176.600 0.039 0.000 0.984 105 E CA 0.905 57.332 56.400 0.044 0.000 0.806 105 E CB -0.828 28.876 29.700 0.008 0.000 0.750 105 E HN 0.410 nan 8.360 nan 0.000 0.458 106 E N 0.158 120.348 120.200 -0.016 0.000 2.158 106 E HA -0.091 4.259 4.350 0.000 0.000 0.191 106 E C 1.755 178.352 176.600 -0.006 0.000 0.982 106 E CA 0.274 56.636 56.400 -0.064 0.000 0.823 106 E CB -0.107 29.485 29.700 -0.182 0.000 0.766 106 E HN 0.343 nan 8.360 nan 0.000 0.468 107 W N 0.452 121.774 121.300 0.036 0.000 2.335 107 W HA -0.126 4.534 4.660 0.000 0.000 0.311 107 W C 2.342 178.858 176.519 -0.006 0.000 1.213 107 W CA 0.805 58.170 57.345 0.034 0.000 1.274 107 W CB -0.436 29.038 29.460 0.024 0.000 1.148 107 W HN 0.205 nan 8.180 nan 0.000 0.498 108 G N 0.530 109.476 108.800 0.243 0.000 2.440 108 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 108 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 108 G C 1.340 176.329 174.900 0.148 0.000 1.154 108 G CA 1.212 46.401 45.100 0.148 0.000 0.767 108 G HN 0.225 nan 8.290 nan 0.000 0.552 109 K N -0.025 120.456 120.400 0.136 0.000 2.057 109 K HA 0.130 4.450 4.320 0.000 0.000 0.206 109 K C 2.490 179.203 176.600 0.189 0.000 1.050 109 K CA 0.594 56.976 56.287 0.158 0.000 0.935 109 K CB -0.287 32.275 32.500 0.103 0.000 0.715 109 K HN 0.255 nan 8.250 nan 0.000 0.439 110 L N 0.878 122.218 121.223 0.195 0.000 2.012 110 L HA -0.221 4.120 4.340 0.000 0.000 0.210 110 L C 2.395 179.403 176.870 0.230 0.000 1.073 110 L CA 1.380 56.387 54.840 0.278 0.000 0.748 110 L CB -0.599 41.724 42.059 0.440 0.000 0.891 110 L HN 0.161 nan 8.230 nan 0.000 0.431 111 I N -1.550 118.963 120.570 -0.094 0.000 2.142 111 I HA -0.347 3.824 4.170 0.000 0.000 0.240 111 I C 2.586 178.639 176.117 -0.106 0.000 1.078 111 I CA 1.510 62.532 61.300 -0.462 0.000 1.343 111 I CB -0.497 37.143 38.000 -0.600 0.000 1.046 111 I HN 0.125 nan 8.210 nan 0.000 0.405 112 Y N 1.484 121.723 120.300 -0.102 0.000 2.128 112 Y HA -0.348 4.202 4.550 0.000 0.000 0.284 112 Y C 2.792 178.657 175.900 -0.057 0.000 1.154 112 Y CA 2.128 60.173 58.100 -0.092 0.000 1.149 112 Y CB -0.481 38.004 38.460 0.041 0.000 0.976 112 Y HN 0.183 nan 8.280 nan 0.000 0.505 113 Q N -1.073 118.782 119.800 0.090 0.000 2.077 113 Q HA -0.309 4.032 4.340 0.000 0.000 0.206 113 Q C 2.176 178.172 176.000 -0.006 0.000 0.989 113 Q CA 2.438 58.260 55.803 0.031 0.000 0.853 113 Q CB -0.791 28.021 28.738 0.123 0.000 0.907 113 Q HN 0.675 nan 8.270 nan 0.000 0.418 114 W N -0.252 121.006 121.300 -0.071 0.000 2.363 114 W HA -0.148 4.512 4.660 0.000 0.000 0.296 114 W C 1.699 178.102 176.519 -0.194 0.000 1.212 114 W CA 1.375 58.683 57.345 -0.061 0.000 1.260 114 W CB -0.154 29.373 29.460 0.111 0.000 1.131 114 W HN -0.011 nan 8.180 nan 0.000 0.530 115 V N 0.297 119.988 119.914 -0.372 0.000 2.427 115 V HA -0.290 3.830 4.120 0.000 0.000 0.248 115 V C 2.369 178.128 176.094 -0.559 0.000 1.051 115 V CA 2.146 64.053 62.300 -0.655 0.000 1.048 115 V CB -1.122 30.180 31.823 -0.868 0.000 0.666 115 V HN 0.143 nan 8.190 nan 0.000 0.456 116 S N 0.582 115.971 115.700 -0.518 0.000 2.383 116 S HA -0.169 4.302 4.470 0.000 0.000 0.229 116 S C 1.265 175.682 174.600 -0.305 0.000 1.030 116 S CA 1.373 59.334 58.200 -0.398 0.000 1.002 116 S CB -0.266 62.723 63.200 -0.352 0.000 0.829 116 S HN 0.773 nan 8.310 nan 0.000 0.467 117 R N 0.695 120.993 120.500 -0.337 0.000 3.752 117 R HA 0.511 4.851 4.340 0.000 0.000 0.291 117 R C 0.283 176.313 176.300 -0.451 0.000 1.433 117 R CA -0.013 55.909 56.100 -0.297 0.000 1.518 117 R CB 0.221 30.404 30.300 -0.195 0.000 1.413 117 R HN 0.114 nan 8.270 nan 0.000 0.676 118 S N -0.339 115.081 115.700 -0.467 0.000 2.787 118 S HA 0.290 4.760 4.470 0.000 0.000 0.255 118 S C 1.136 175.572 174.600 -0.272 0.000 1.051 118 S CA 0.359 58.228 58.200 -0.551 0.000 1.124 118 S CB 0.627 63.297 63.200 -0.883 0.000 1.104 118 S HN 0.777 nan 8.310 nan 0.000 0.623 119 G N 0.791 109.472 108.800 -0.198 0.000 2.307 119 G HA2 -0.143 3.818 3.960 0.000 0.000 0.210 119 G HA3 -0.143 3.818 3.960 0.000 0.000 0.210 119 G C -0.231 174.609 174.900 -0.100 0.000 1.005 119 G CA 0.015 45.044 45.100 -0.119 0.000 0.634 119 G HN 0.600 nan 8.290 nan 0.000 0.496 120 Q N -0.425 119.307 119.800 -0.114 0.000 2.345 120 Q HA 0.527 4.867 4.340 0.000 0.000 0.275 120 Q C 0.050 175.987 176.000 -0.105 0.000 1.063 120 Q CA -0.802 54.952 55.803 -0.083 0.000 0.819 120 Q CB 1.469 30.174 28.738 -0.054 0.000 1.356 120 Q HN 0.155 nan 8.270 nan 0.000 0.418 121 N N 0.629 119.279 118.700 -0.084 0.000 2.353 121 N HA -0.015 4.725 4.740 0.000 0.000 0.185 121 N C -0.351 175.159 175.510 -0.000 0.000 1.098 121 N CA 0.318 53.307 53.050 -0.102 0.000 0.872 121 N CB 0.503 38.941 38.487 -0.081 0.000 0.970 121 N HN 0.491 nan 8.380 nan 0.000 0.467 122 N N 1.202 119.910 118.700 0.012 0.000 2.672 122 N HA 0.066 4.806 4.740 0.000 0.000 0.295 122 N C -1.113 174.382 175.510 -0.026 0.000 1.924 122 N CA -0.044 52.999 53.050 -0.011 0.000 0.851 122 N CB 0.566 39.038 38.487 -0.026 0.000 1.281 122 N HN -0.038 nan 8.380 nan 0.000 0.494 123 S N -0.778 114.975 115.700 0.088 0.000 2.739 123 S HA 0.573 5.044 4.470 0.000 0.000 0.306 123 S C 0.005 174.589 174.600 -0.027 0.000 1.115 123 S CA -0.658 57.513 58.200 -0.049 0.000 0.985 123 S CB 2.311 65.382 63.200 -0.215 0.000 1.133 123 S HN -0.041 nan 8.310 nan 0.000 0.541 124 V N 1.553 121.293 119.914 -0.291 0.000 2.427 124 V HA 0.613 4.733 4.120 0.000 0.000 0.286 124 V C -1.284 174.549 176.094 -0.435 0.000 1.034 124 V CA -0.327 61.858 62.300 -0.191 0.000 0.893 124 V CB 0.463 32.201 31.823 -0.141 0.000 0.982 124 V HN 0.777 nan 8.190 nan 0.000 0.452 125 F N 1.220 121.258 119.950 0.147 0.000 2.601 125 F HA 0.537 5.064 4.527 0.000 0.000 0.309 125 F C 0.537 176.416 175.800 0.131 0.000 1.089 125 F CA -0.775 57.337 58.000 0.187 0.000 0.940 125 F CB 2.173 41.368 39.000 0.325 0.000 1.273 125 F HN 0.532 nan 8.300 nan 0.000 0.450 126 T N -0.263 114.485 114.554 0.324 0.000 2.868 126 T HA 0.360 4.710 4.350 0.000 0.000 0.292 126 T C 1.195 176.039 174.700 0.239 0.000 1.028 126 T CA -0.692 61.547 62.100 0.232 0.000 1.059 126 T CB 0.789 69.786 68.868 0.214 0.000 0.991 126 T HN 0.596 nan 8.240 nan 0.000 0.531 127 L N 0.475 121.798 121.223 0.167 0.000 2.042 127 L HA -0.065 4.275 4.340 0.000 0.000 0.210 127 L C 2.477 179.421 176.870 0.123 0.000 1.076 127 L CA 1.683 56.594 54.840 0.119 0.000 0.749 127 L CB -0.852 41.255 42.059 0.079 0.000 0.893 127 L HN 0.777 nan 8.230 nan 0.000 0.432 128 Y N 1.457 121.784 120.300 0.044 0.000 2.165 128 Y HA -0.323 4.228 4.550 0.000 0.000 0.286 128 Y C 2.720 178.649 175.900 0.048 0.000 1.155 128 Y CA 2.160 60.276 58.100 0.026 0.000 1.164 128 Y CB -0.122 38.353 38.460 0.025 0.000 0.978 128 Y HN 0.375 nan 8.280 nan 0.000 0.513 129 E N -0.282 120.037 120.200 0.199 0.000 2.208 129 E HA -0.151 4.199 4.350 0.000 0.000 0.193 129 E C 1.886 178.527 176.600 0.067 0.000 0.988 129 E CA 1.159 57.656 56.400 0.162 0.000 0.828 129 E CB -0.545 29.343 29.700 0.314 0.000 0.763 129 E HN 0.581 nan 8.360 nan 0.000 0.478 130 L N 1.360 122.618 121.223 0.059 0.000 2.093 130 L HA -0.096 4.244 4.340 0.000 0.000 0.208 130 L C 2.645 179.521 176.870 0.011 0.000 1.085 130 L CA 1.852 56.694 54.840 0.003 0.000 0.755 130 L CB -0.441 41.617 42.059 -0.002 0.000 0.904 130 L HN 0.386 nan 8.230 nan 0.000 0.435 131 T N -6.016 108.456 114.554 -0.137 0.000 3.001 131 T HA 0.132 4.482 4.350 0.000 0.000 0.251 131 T C 1.277 175.514 174.700 -0.771 0.000 1.040 131 T CA -0.018 61.889 62.100 -0.323 0.000 0.985 131 T CB 0.184 68.867 68.868 -0.308 0.000 1.011 131 T HN 0.176 nan 8.240 nan 0.000 0.509 132 N N 0.426 118.787 118.700 -0.565 0.000 2.067 132 N HA 0.213 4.954 4.740 0.000 0.000 0.227 132 N C 0.940 176.320 175.510 -0.216 0.000 1.348 132 N CA 0.047 52.740 53.050 -0.594 0.000 0.879 132 N CB 1.258 39.039 38.487 -1.176 0.000 1.109 132 N HN 0.483 nan 8.380 nan 0.000 0.501 133 G N 1.316 110.062 108.800 -0.090 0.000 2.684 133 G HA2 0.062 4.023 3.960 0.000 0.000 0.255 133 G HA3 0.062 4.023 3.960 0.000 0.000 0.255 133 G C 1.024 175.957 174.900 0.055 0.000 1.219 133 G CA -0.130 44.998 45.100 0.046 0.000 0.901 133 G HN 0.198 nan 8.290 nan 0.000 0.548 134 E N -0.262 119.974 120.200 0.060 0.000 2.046 134 E HA -0.105 4.245 4.350 0.000 0.000 0.190 134 E C 0.737 177.328 176.600 -0.016 0.000 0.982 134 E CA 1.113 57.524 56.400 0.019 0.000 0.800 134 E CB -0.073 29.656 29.700 0.048 0.000 0.756 134 E HN 0.380 nan 8.360 nan 0.000 0.449 135 D N 0.834 121.269 120.400 0.059 0.000 2.371 135 D HA -0.023 4.617 4.640 0.000 0.000 0.234 135 D C 0.669 176.969 176.300 0.001 0.000 1.049 135 D CA 0.837 54.915 54.000 0.130 0.000 0.907 135 D CB 0.286 41.281 40.800 0.324 0.000 0.891 135 D HN 0.241 nan 8.370 nan 0.000 0.531 136 T N -0.858 113.535 114.554 -0.268 0.000 3.016 136 T HA -0.021 4.330 4.350 0.000 0.000 0.271 136 T C 1.635 175.872 174.700 -0.772 0.000 0.968 136 T CA -0.337 61.387 62.100 -0.626 0.000 0.891 136 T CB 0.429 68.921 68.868 -0.627 0.000 1.149 136 T HN 0.301 nan 8.240 nan 0.000 0.524 137 E N 2.619 122.307 120.200 -0.854 0.000 2.171 137 E HA -0.234 4.116 4.350 0.000 0.000 0.197 137 E C 0.874 177.037 176.600 -0.728 0.000 0.997 137 E CA 1.474 57.096 56.400 -1.297 0.000 0.810 137 E CB -0.448 28.818 29.700 -0.724 0.000 0.738 137 E HN 0.445 nan 8.360 nan 0.000 0.467 138 D N 1.083 121.199 120.400 -0.473 0.000 2.269 138 D HA -0.035 4.605 4.640 0.000 0.000 0.208 138 D C 0.407 176.517 176.300 -0.317 0.000 0.963 138 D CA 0.686 54.505 54.000 -0.300 0.000 0.864 138 D CB 0.109 40.799 40.800 -0.184 0.000 0.936 138 D HN 0.257 nan 8.370 nan 0.000 0.505 139 E N 1.136 121.027 120.200 -0.514 0.000 2.318 139 E HA 0.073 4.423 4.350 0.000 0.000 0.265 139 E C 1.179 177.487 176.600 -0.487 0.000 1.069 139 E CA -0.225 55.824 56.400 -0.585 0.000 0.893 139 E CB 1.142 30.174 29.700 -1.113 0.000 1.076 139 E HN 0.024 nan 8.360 nan 0.000 0.414 140 E N 0.854 120.920 120.200 -0.224 0.000 2.265 140 E HA -0.143 4.207 4.350 0.000 0.000 0.196 140 E C 1.515 178.231 176.600 0.194 0.000 0.996 140 E CA 0.980 57.431 56.400 0.085 0.000 0.832 140 E CB -0.136 29.730 29.700 0.276 0.000 0.756 140 E HN 0.456 nan 8.360 nan 0.000 0.491 141 F N -1.336 118.679 119.950 0.107 0.000 2.727 141 F HA 0.234 4.762 4.527 0.001 0.000 0.302 141 F C 1.062 176.718 175.800 -0.240 0.000 1.097 141 F CA -0.420 57.457 58.000 -0.205 0.000 1.330 141 F CB -0.667 38.232 39.000 -0.168 0.000 1.084 141 F HN -0.139 nan 8.300 nan 0.000 0.578 142 H N 1.456 120.253 119.070 -0.454 0.000 2.897 142 H HA 0.257 4.813 4.556 0.000 0.000 0.347 142 H C 1.474 176.671 175.328 -0.218 0.000 1.068 142 H CA 1.290 57.137 56.048 -0.336 0.000 1.426 142 H CB 0.835 30.370 29.762 -0.379 0.000 1.410 142 H HN 0.570 nan 8.280 nan 0.000 0.597 143 G N 4.000 112.498 108.800 -0.503 0.000 2.184 143 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 143 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 143 G C 0.453 175.206 174.900 -0.244 0.000 0.975 143 G CA 0.238 45.145 45.100 -0.323 0.000 0.642 143 G HN 0.575 nan 8.290 nan 0.000 0.536 144 L N 2.513 123.571 121.223 -0.275 0.000 2.462 144 L HA 0.221 4.561 4.340 0.000 0.000 0.272 144 L C 1.019 177.760 176.870 -0.215 0.000 1.166 144 L CA -0.223 54.440 54.840 -0.294 0.000 0.880 144 L CB 0.378 42.166 42.059 -0.451 0.000 1.142 144 L HN 0.476 nan 8.230 nan 0.000 0.473 145 D N 2.821 123.122 120.400 -0.165 0.000 2.423 145 D HA -0.130 4.510 4.640 0.000 0.000 0.238 145 D C 0.620 176.858 176.300 -0.104 0.000 1.142 145 D CA -0.253 53.682 54.000 -0.109 0.000 0.884 145 D CB 1.140 41.896 40.800 -0.072 0.000 1.199 145 D HN 0.598 nan 8.370 nan 0.000 0.438 146 E N 1.322 121.482 120.200 -0.066 0.000 2.118 146 E HA -0.209 4.141 4.350 0.000 0.000 0.195 146 E C 1.996 178.569 176.600 -0.045 0.000 0.992 146 E CA 1.656 58.027 56.400 -0.047 0.000 0.804 146 E CB -0.182 29.510 29.700 -0.014 0.000 0.741 146 E HN 0.636 nan 8.360 nan 0.000 0.458 147 A N -0.399 122.398 122.820 -0.039 0.000 1.968 147 A HA -0.108 4.212 4.320 0.000 0.000 0.217 147 A C 2.292 179.856 177.584 -0.033 0.000 1.169 147 A CA 1.671 53.692 52.037 -0.026 0.000 0.638 147 A CB -0.543 18.448 19.000 -0.014 0.000 0.812 147 A HN 0.293 nan 8.150 nan 0.000 0.446 148 T N 0.130 114.647 114.554 -0.063 0.000 2.812 148 T HA -0.085 4.265 4.350 0.000 0.000 0.264 148 T C 1.850 176.471 174.700 -0.132 0.000 1.042 148 T CA 1.325 63.374 62.100 -0.085 0.000 1.140 148 T CB -0.376 68.407 68.868 -0.141 0.000 0.870 148 T HN 0.310 nan 8.240 nan 0.000 0.445 149 L N 1.179 122.300 121.223 -0.171 0.000 2.012 149 L HA -0.055 4.285 4.340 0.000 0.000 0.210 149 L C 2.118 178.948 176.870 -0.066 0.000 1.073 149 L CA 1.560 56.309 54.840 -0.151 0.000 0.748 149 L CB -0.813 41.165 42.059 -0.135 0.000 0.891 149 L HN 0.116 nan 8.230 nan 0.000 0.431 150 L N -0.379 120.819 121.223 -0.042 0.000 2.042 150 L HA -0.195 4.145 4.340 0.000 0.000 0.210 150 L C 2.823 179.692 176.870 -0.002 0.000 1.076 150 L CA 1.537 56.368 54.840 -0.016 0.000 0.749 150 L CB -1.465 40.588 42.059 -0.010 0.000 0.893 150 L HN 0.397 nan 8.230 nan 0.000 0.432 151 R N -0.324 120.178 120.500 0.003 0.000 2.083 151 R HA -0.128 4.212 4.340 0.000 0.000 0.237 151 R C 2.117 178.444 176.300 0.046 0.000 1.137 151 R CA 1.571 57.687 56.100 0.027 0.000 0.951 151 R CB -0.513 29.812 30.300 0.041 0.000 0.851 151 R HN 0.380 nan 8.270 nan 0.000 0.434 152 A N 0.917 123.772 122.820 0.057 0.000 1.908 152 A HA -0.133 4.187 4.320 0.000 0.000 0.218 152 A C 2.406 180.030 177.584 0.067 0.000 1.181 152 A CA 1.289 53.383 52.037 0.096 0.000 0.627 152 A CB -0.576 18.489 19.000 0.110 0.000 0.818 152 A HN 0.300 nan 8.150 nan 0.000 0.445 153 L N -1.152 120.093 121.223 0.036 0.000 2.201 153 L HA -0.198 4.142 4.340 0.000 0.000 0.212 153 L C 2.758 179.638 176.870 0.016 0.000 1.105 153 L CA 1.201 56.059 54.840 0.029 0.000 0.775 153 L CB -0.516 41.540 42.059 -0.005 0.000 0.913 153 L HN 0.477 nan 8.230 nan 0.000 0.440 154 Q N -0.168 119.642 119.800 0.016 0.000 2.123 154 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 154 Q C 2.497 178.502 176.000 0.009 0.000 0.966 154 Q CA 1.365 57.175 55.803 0.011 0.000 0.845 154 Q CB -0.163 28.582 28.738 0.011 0.000 0.907 154 Q HN 0.548 nan 8.270 nan 0.000 0.439 155 A N 0.623 123.453 122.820 0.017 0.000 1.877 155 A HA -0.172 4.148 4.320 0.000 0.000 0.216 155 A C 1.952 179.528 177.584 -0.013 0.000 1.186 155 A CA 1.051 53.091 52.037 0.005 0.000 0.620 155 A CB -0.550 18.465 19.000 0.025 0.000 0.822 155 A HN 0.285 nan 8.150 nan 0.000 0.443 156 L N -0.215 121.013 121.223 0.008 0.000 2.131 156 L HA -0.176 4.164 4.340 0.000 0.000 0.210 156 L C 2.567 179.434 176.870 -0.005 0.000 1.092 156 L CA 2.326 57.163 54.840 -0.005 0.000 0.759 156 L CB -0.844 41.260 42.059 0.075 0.000 0.903 156 L HN 0.659 nan 8.230 nan 0.000 0.435 157 Q N -1.167 118.639 119.800 0.010 0.000 2.119 157 Q HA -0.258 4.082 4.340 0.000 0.000 0.201 157 Q C 2.237 178.239 176.000 0.003 0.000 0.972 157 Q CA 1.688 57.507 55.803 0.026 0.000 0.847 157 Q CB -0.090 28.663 28.738 0.025 0.000 0.903 157 Q HN 0.620 nan 8.270 nan 0.000 0.433 158 Q N 0.286 120.060 119.800 -0.044 0.000 2.124 158 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 158 Q C 0.985 176.816 176.000 -0.282 0.000 0.977 158 Q CA 1.627 57.367 55.803 -0.105 0.000 0.850 158 Q CB 0.100 28.791 28.738 -0.078 0.000 0.901 158 Q HN 0.500 nan 8.270 nan 0.000 0.429 159 E N -0.458 119.603 120.200 -0.231 0.000 2.511 159 E HA -0.113 4.237 4.350 0.000 0.000 0.196 159 E C -0.480 175.941 176.600 -0.297 0.000 1.066 159 E CA 0.295 56.517 56.400 -0.298 0.000 0.871 159 E CB 0.094 29.684 29.700 -0.184 0.000 0.863 159 E HN 0.423 nan 8.360 nan 0.000 0.520 160 H N -1.087 117.948 119.070 -0.058 0.000 3.047 160 H HA -0.166 4.390 4.556 0.000 0.000 0.263 160 H C 0.732 176.050 175.328 -0.018 0.000 1.168 160 H CA 1.168 57.170 56.048 -0.078 0.000 1.152 160 H CB -1.734 27.969 29.762 -0.097 0.000 1.278 160 H HN 0.270 nan 8.280 nan 0.000 0.339 161 K N -0.256 120.198 120.400 0.089 0.000 2.379 161 K HA 0.517 4.837 4.320 0.000 0.000 0.194 161 K C 0.867 177.696 176.600 0.383 0.000 1.031 161 K CA 0.792 57.157 56.287 0.129 0.000 1.037 161 K CB 0.934 33.228 32.500 -0.343 0.000 0.824 161 K HN 0.324 nan 8.250 nan 0.000 0.516 162 A N 1.106 124.106 122.820 0.300 0.000 2.609 162 A HA 0.469 4.790 4.320 0.000 0.000 0.291 162 A C -1.745 175.978 177.584 0.233 0.000 1.096 162 A CA -0.652 51.526 52.037 0.235 0.000 0.684 162 A CB 1.617 20.566 19.000 -0.085 0.000 1.282 162 A HN 0.069 nan 8.150 nan 0.000 0.412 163 E N 1.074 121.410 120.200 0.227 0.000 2.260 163 E HA 0.555 4.905 4.350 0.000 0.000 0.266 163 E C -1.442 175.177 176.600 0.032 0.000 0.887 163 E CA -0.511 55.979 56.400 0.150 0.000 0.777 163 E CB 1.202 31.051 29.700 0.248 0.000 1.205 163 E HN 0.576 nan 8.360 nan 0.000 0.414 164 I N 5.071 125.645 120.570 0.006 0.000 2.529 164 I HA 0.176 4.346 4.170 0.000 0.000 0.284 164 I C -0.019 176.102 176.117 0.008 0.000 1.082 164 I CA -0.016 61.276 61.300 -0.013 0.000 1.406 164 I CB 0.685 38.680 38.000 -0.009 0.000 1.405 164 I HN 0.459 nan 8.210 nan 0.000 0.548 165 I N 5.357 125.931 120.570 0.006 0.000 2.378 165 I HA 0.294 4.464 4.170 0.000 0.000 0.291 165 I C -0.099 176.027 176.117 0.015 0.000 0.992 165 I CA -0.412 60.897 61.300 0.015 0.000 1.154 165 I CB 1.640 39.650 38.000 0.016 0.000 1.315 165 I HN 0.532 nan 8.210 nan 0.000 0.448 166 T N 3.532 118.094 114.554 0.014 0.000 2.815 166 T HA 0.713 5.064 4.350 0.000 0.000 0.289 166 T C -0.772 173.935 174.700 0.011 0.000 1.000 166 T CA -0.721 61.386 62.100 0.012 0.000 0.958 166 T CB 1.635 70.509 68.868 0.010 0.000 0.944 166 T HN 0.315 nan 8.240 nan 0.000 0.442 167 V N 3.078 122.998 119.914 0.011 0.000 3.040 167 V HA 0.740 4.860 4.120 0.000 0.000 0.312 167 V C 0.217 176.314 176.094 0.006 0.000 1.115 167 V CA -0.716 61.589 62.300 0.008 0.000 0.998 167 V CB 2.440 34.269 31.823 0.009 0.000 1.042 167 V HN 1.305 nan 8.190 nan 0.000 0.433 168 S N 3.159 118.862 115.700 0.004 0.000 2.626 168 S HA 0.133 4.603 4.470 0.000 0.000 0.303 168 S C 0.567 175.168 174.600 0.001 0.000 1.256 168 S CA 0.849 59.050 58.200 0.002 0.000 1.069 168 S CB -0.171 63.029 63.200 0.000 0.000 0.807 168 S HN 1.971 nan 8.310 nan 0.000 0.500 169 D N 0.345 120.744 120.400 -0.001 0.000 3.006 169 D HA -0.031 4.609 4.640 0.000 0.000 0.205 169 D C 0.292 176.591 176.300 -0.002 0.000 1.075 169 D CA 1.889 55.886 54.000 -0.004 0.000 1.000 169 D CB -1.571 39.225 40.800 -0.008 0.000 1.097 169 D HN 1.752 nan 8.370 nan 0.000 0.426 170 G N -1.737 107.066 108.800 0.005 0.000 2.320 170 G HA2 0.520 4.481 3.960 0.000 0.000 0.297 170 G HA3 0.520 4.481 3.960 0.000 0.000 0.297 170 G C -1.651 173.261 174.900 0.020 0.000 1.344 170 G CA -0.690 44.417 45.100 0.012 0.000 0.851 170 G HN 0.347 nan 8.290 nan 0.000 0.567 171 R N -0.781 119.738 120.500 0.031 0.000 2.744 171 R HA 0.796 5.136 4.340 0.000 0.000 0.279 171 R C 0.015 176.346 176.300 0.051 0.000 0.977 171 R CA -0.378 55.741 56.100 0.033 0.000 0.906 171 R CB 2.339 32.655 30.300 0.026 0.000 1.197 171 R HN 1.129 nan 8.270 nan 0.000 0.463 172 G N 0.072 108.899 108.800 0.044 0.000 2.782 172 G HA2 0.596 4.557 3.960 0.000 0.000 0.304 172 G HA3 0.596 4.557 3.960 0.000 0.000 0.304 172 G C -1.790 173.125 174.900 0.024 0.000 1.315 172 G CA -0.408 44.730 45.100 0.064 0.000 0.791 172 G HN 0.395 nan 8.290 nan 0.000 0.519 173 V N -0.615 119.310 119.914 0.018 0.000 3.048 173 V HA 0.774 4.894 4.120 0.000 0.000 0.303 173 V C -1.365 174.630 176.094 -0.165 0.000 1.214 173 V CA -0.900 61.323 62.300 -0.129 0.000 0.984 173 V CB 2.093 33.749 31.823 -0.278 0.000 1.054 173 V HN 0.912 nan 8.190 nan 0.000 0.430 174 K N 4.409 124.660 120.400 -0.248 0.000 2.182 174 K HA 0.669 4.990 4.320 0.000 0.000 0.262 174 K C -1.620 174.662 176.600 -0.530 0.000 0.957 174 K CA -0.474 55.633 56.287 -0.300 0.000 0.842 174 K CB 1.374 33.699 32.500 -0.291 0.000 1.099 174 K HN 0.542 nan 8.250 nan 0.000 0.438 175 F N 3.133 122.966 119.950 -0.195 0.000 2.458 175 F HA 0.486 5.013 4.527 0.000 0.000 0.330 175 F C -0.154 175.408 175.800 -0.397 0.000 1.082 175 F CA -0.509 57.448 58.000 -0.072 0.000 0.995 175 F CB 0.935 40.023 39.000 0.147 0.000 1.170 175 F HN 0.385 nan 8.300 nan 0.000 0.478 176 F N 0.000 120.201 119.950 0.418 0.000 2.286 176 F HA 0.000 4.528 4.527 0.001 0.000 0.279 176 F CA 0.000 58.172 58.000 0.286 0.000 1.383 176 F CB 0.000 39.111 39.000 0.184 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574