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 1bh9_1_B DATA FIRST_RESID 113 DATA SEQUENCE FSEEQLNRYE MYRRSAFPKA AIKRLIQSIT GTSVSQNVVI AMSGISKVFV DATA SEQUENCE GEVVEEALDV CEKWGEMPPL QPKHMREAVR RLKSKGQIP 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 113 F HA 0.000 nan 4.527 nan 0.000 0.279 113 F C 0.000 175.796 175.800 -0.006 0.000 0.967 113 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 113 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 114 S N -0.544 115.280 115.700 0.206 0.000 2.646 114 S HA 0.319 4.790 4.470 0.001 0.000 0.276 114 S C 0.696 175.380 174.600 0.140 0.000 1.222 114 S CA 0.094 58.350 58.200 0.093 0.000 1.014 114 S CB 1.722 64.969 63.200 0.078 0.000 0.991 114 S HN 0.990 nan 8.310 nan 0.000 0.533 115 E N 0.595 120.834 120.200 0.064 0.000 2.118 115 E HA -0.270 4.081 4.350 0.001 0.000 0.195 115 E C 1.746 178.411 176.600 0.109 0.000 0.992 115 E CA 1.533 57.980 56.400 0.077 0.000 0.804 115 E CB -0.159 29.562 29.700 0.036 0.000 0.741 115 E HN 0.877 nan 8.360 nan 0.000 0.458 116 E N 0.085 120.339 120.200 0.089 0.000 2.072 116 E HA -0.236 4.114 4.350 0.001 0.000 0.191 116 E C 2.141 178.802 176.600 0.100 0.000 0.985 116 E CA 1.128 57.577 56.400 0.081 0.000 0.801 116 E CB 0.034 29.768 29.700 0.057 0.000 0.750 116 E HN 0.400 nan 8.360 nan 0.000 0.452 117 Q N 0.276 120.151 119.800 0.125 0.000 2.030 117 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 117 Q C 2.443 178.519 176.000 0.128 0.000 0.986 117 Q CA 1.421 57.289 55.803 0.108 0.000 0.843 117 Q CB -0.267 28.534 28.738 0.106 0.000 0.904 117 Q HN 0.267 nan 8.270 nan 0.000 0.420 118 L N 1.643 122.983 121.223 0.196 0.000 1.990 118 L HA -0.218 4.123 4.340 0.001 0.000 0.213 118 L C 1.693 178.671 176.870 0.179 0.000 1.072 118 L CA 1.839 56.801 54.840 0.204 0.000 0.755 118 L CB -0.588 41.663 42.059 0.319 0.000 0.889 118 L HN 0.176 nan 8.230 nan 0.000 0.432 119 N N -0.576 118.207 118.700 0.139 0.000 2.331 119 N HA -0.161 4.579 4.740 0.001 0.000 0.180 119 N C 1.973 177.536 175.510 0.089 0.000 1.019 119 N CA 0.972 54.081 53.050 0.100 0.000 0.881 119 N CB -0.287 38.243 38.487 0.071 0.000 0.972 119 N HN 0.432 nan 8.380 nan 0.000 0.435 120 R N -0.279 120.282 120.500 0.101 0.000 2.090 120 R HA -0.117 4.223 4.340 0.001 0.000 0.228 120 R C 1.980 178.356 176.300 0.126 0.000 1.110 120 R CA 0.839 56.992 56.100 0.087 0.000 0.973 120 R CB -0.218 30.125 30.300 0.072 0.000 0.869 120 R HN 0.190 nan 8.270 nan 0.000 0.440 121 Y N 1.507 121.836 120.300 0.047 0.000 2.200 121 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 121 Y C 2.178 178.141 175.900 0.104 0.000 1.137 121 Y CA 2.012 60.162 58.100 0.084 0.000 1.163 121 Y CB -0.189 38.284 38.460 0.022 0.000 0.988 121 Y HN 0.129 nan 8.280 nan 0.000 0.518 122 E N 0.070 120.298 120.200 0.047 0.000 2.049 122 E HA -0.234 4.117 4.350 0.001 0.000 0.198 122 E C 2.068 178.588 176.600 -0.134 0.000 1.007 122 E CA 2.198 58.568 56.400 -0.049 0.000 0.809 122 E CB -0.385 29.336 29.700 0.035 0.000 0.749 122 E HN 0.355 nan 8.360 nan 0.000 0.450 123 M N -0.311 119.249 119.600 -0.066 0.000 2.073 123 M HA -0.187 4.293 4.480 0.001 0.000 0.258 123 M C 2.325 178.549 176.300 -0.127 0.000 1.070 123 M CA 1.726 56.981 55.300 -0.075 0.000 1.103 123 M CB -1.414 31.172 32.600 -0.022 0.000 1.321 123 M HN 0.318 nan 8.290 nan 0.000 0.405 124 Y N 0.979 121.150 120.300 -0.215 0.000 2.128 124 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 124 Y C 2.633 178.343 175.900 -0.316 0.000 1.154 124 Y CA 1.979 59.931 58.100 -0.247 0.000 1.149 124 Y CB -0.569 37.737 38.460 -0.256 0.000 0.976 124 Y HN 0.120 nan 8.280 nan 0.000 0.505 125 R N 0.733 120.795 120.500 -0.730 0.000 2.083 125 R HA -0.188 4.152 4.340 0.001 0.000 0.237 125 R C 2.106 178.117 176.300 -0.482 0.000 1.137 125 R CA 2.324 57.989 56.100 -0.725 0.000 0.951 125 R CB -0.212 29.740 30.300 -0.580 0.000 0.851 125 R HN 0.590 nan 8.270 nan 0.000 0.434 126 R N 0.044 120.344 120.500 -0.333 0.000 2.362 126 R HA 0.135 4.476 4.340 0.001 0.000 0.227 126 R C 0.454 176.621 176.300 -0.221 0.000 0.905 126 R CA 0.210 56.169 56.100 -0.236 0.000 1.067 126 R CB 0.195 30.404 30.300 -0.151 0.000 1.078 126 R HN -0.010 nan 8.270 nan 0.000 0.516 127 S N 1.008 116.554 115.700 -0.256 0.000 2.558 127 S HA 0.452 4.923 4.470 0.001 0.000 0.288 127 S C 0.189 174.623 174.600 -0.277 0.000 1.318 127 S CA -0.139 57.918 58.200 -0.239 0.000 1.056 127 S CB 1.274 64.332 63.200 -0.237 0.000 0.853 127 S HN 0.486 nan 8.310 nan 0.000 0.505 128 A N 1.674 124.323 122.820 -0.286 0.000 2.585 128 A HA 0.547 4.867 4.320 0.001 0.000 0.299 128 A C -0.898 176.553 177.584 -0.222 0.000 1.047 128 A CA -0.999 50.871 52.037 -0.277 0.000 0.723 128 A CB 0.224 19.141 19.000 -0.138 0.000 1.275 128 A HN 0.629 nan 8.150 nan 0.000 0.408 129 F N 1.333 121.271 119.950 -0.019 0.000 2.459 129 F HA 0.467 4.994 4.527 0.001 0.000 0.346 129 F C -1.695 174.097 175.800 -0.013 0.000 1.128 129 F CA -1.098 56.896 58.000 -0.010 0.000 1.268 129 F CB 0.046 39.045 39.000 -0.002 0.000 1.161 129 F HN 0.280 nan 8.300 nan 0.000 0.583 130 P HA 0.135 nan 4.420 nan 0.000 0.271 130 P C 0.052 177.404 177.300 0.086 0.000 1.220 130 P CA -0.292 62.866 63.100 0.097 0.000 0.768 130 P CB 0.751 32.496 31.700 0.075 0.000 0.848 131 K N 2.310 122.742 120.400 0.055 0.000 2.057 131 K HA -0.158 4.162 4.320 0.001 0.000 0.207 131 K C 1.966 178.577 176.600 0.019 0.000 1.049 131 K CA 1.614 57.923 56.287 0.036 0.000 0.931 131 K CB -0.565 31.949 32.500 0.023 0.000 0.714 131 K HN 0.466 nan 8.250 nan 0.000 0.440 132 A N 1.923 124.753 122.820 0.017 0.000 1.884 132 A HA -0.258 4.062 4.320 0.001 0.000 0.219 132 A C 2.445 180.030 177.584 0.001 0.000 1.197 132 A CA 2.360 54.401 52.037 0.008 0.000 0.637 132 A CB -0.934 18.072 19.000 0.010 0.000 0.827 132 A HN 0.379 nan 8.150 nan 0.000 0.450 133 A N -0.530 122.294 122.820 0.006 0.000 1.930 133 A HA 0.014 4.334 4.320 0.001 0.000 0.217 133 A C 2.023 179.586 177.584 -0.035 0.000 1.175 133 A CA 1.480 53.512 52.037 -0.010 0.000 0.627 133 A CB -0.458 18.542 19.000 0.000 0.000 0.815 133 A HN 0.427 nan 8.150 nan 0.000 0.443 134 I N 0.175 120.722 120.570 -0.038 0.000 2.127 134 I HA -0.239 3.931 4.170 0.001 0.000 0.241 134 I C 2.376 178.462 176.117 -0.051 0.000 1.075 134 I CA 1.989 63.247 61.300 -0.070 0.000 1.334 134 I CB -1.263 36.706 38.000 -0.052 0.000 1.040 134 I HN 0.415 nan 8.210 nan 0.000 0.405 135 K N 0.836 121.219 120.400 -0.029 0.000 2.026 135 K HA -0.217 4.103 4.320 0.001 0.000 0.208 135 K C 2.372 178.957 176.600 -0.025 0.000 1.048 135 K CA 1.521 57.794 56.287 -0.024 0.000 0.929 135 K CB -0.103 32.389 32.500 -0.013 0.000 0.713 135 K HN 0.095 nan 8.250 nan 0.000 0.439 136 R N 0.559 121.046 120.500 -0.023 0.000 2.120 136 R HA -0.137 4.204 4.340 0.001 0.000 0.234 136 R C 2.299 178.581 176.300 -0.030 0.000 1.123 136 R CA 1.076 57.163 56.100 -0.022 0.000 0.975 136 R CB -0.189 30.102 30.300 -0.017 0.000 0.866 136 R HN 0.207 nan 8.270 nan 0.000 0.446 137 L N 0.747 121.945 121.223 -0.040 0.000 2.056 137 L HA -0.064 4.277 4.340 0.001 0.000 0.207 137 L C 1.970 178.810 176.870 -0.050 0.000 1.078 137 L CA 1.615 56.424 54.840 -0.051 0.000 0.749 137 L CB -0.162 41.853 42.059 -0.073 0.000 0.901 137 L HN 0.206 nan 8.230 nan 0.000 0.433 138 I N -1.104 119.436 120.570 -0.050 0.000 2.233 138 I HA -0.275 3.896 4.170 0.001 0.000 0.243 138 I C 2.493 178.589 176.117 -0.035 0.000 1.093 138 I CA 1.166 62.438 61.300 -0.046 0.000 1.380 138 I CB -0.330 37.643 38.000 -0.045 0.000 1.067 138 I HN 0.339 nan 8.210 nan 0.000 0.413 139 Q N 0.450 120.233 119.800 -0.029 0.000 2.124 139 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 139 Q C 1.954 177.941 176.000 -0.022 0.000 0.977 139 Q CA 1.842 57.632 55.803 -0.022 0.000 0.850 139 Q CB -0.148 28.579 28.738 -0.018 0.000 0.901 139 Q HN 0.544 nan 8.270 nan 0.000 0.429 140 S N -0.836 114.850 115.700 -0.024 0.000 2.881 140 S HA 0.065 4.536 4.470 0.001 0.000 0.228 140 S C 1.146 175.732 174.600 -0.024 0.000 0.965 140 S CA 0.265 58.452 58.200 -0.022 0.000 0.998 140 S CB -0.108 63.079 63.200 -0.022 0.000 0.795 140 S HN 0.312 nan 8.310 nan 0.000 0.518 141 I N 0.110 120.664 120.570 -0.026 0.000 4.922 141 I HA 0.005 4.176 4.170 0.001 0.000 0.331 141 I C 1.858 177.961 176.117 -0.024 0.000 1.260 141 I CA 0.752 62.036 61.300 -0.027 0.000 1.366 141 I CB 0.434 38.414 38.000 -0.034 0.000 1.386 141 I HN 0.439 nan 8.210 nan 0.000 0.483 142 T N -2.297 112.244 114.554 -0.023 0.000 3.044 142 T HA 0.337 4.688 4.350 0.001 0.000 0.250 142 T C 1.673 176.363 174.700 -0.016 0.000 1.081 142 T CA 0.731 62.819 62.100 -0.019 0.000 1.040 142 T CB 0.852 69.709 68.868 -0.020 0.000 0.962 142 T HN 0.424 nan 8.240 nan 0.000 0.506 143 G N 2.007 110.798 108.800 -0.016 0.000 3.548 143 G HA2 -0.362 3.599 3.960 0.001 0.000 0.224 143 G HA3 -0.362 3.599 3.960 0.001 0.000 0.224 143 G C 0.675 175.567 174.900 -0.012 0.000 1.351 143 G CA 0.859 45.951 45.100 -0.013 0.000 0.905 143 G HN 1.265 nan 8.290 nan 0.000 0.561 144 T N 0.502 115.049 114.554 -0.012 0.000 2.795 144 T HA 0.524 4.874 4.350 0.001 0.000 0.314 144 T C 1.061 175.754 174.700 -0.012 0.000 1.069 144 T CA 0.869 62.963 62.100 -0.011 0.000 1.071 144 T CB 1.288 70.150 68.868 -0.010 0.000 0.988 144 T HN 1.907 nan 8.240 nan 0.000 0.543 145 S N 0.092 115.785 115.700 -0.010 0.000 2.661 145 S HA 0.653 5.123 4.470 0.001 0.000 0.265 145 S C -0.250 174.343 174.600 -0.011 0.000 1.225 145 S CA -0.782 57.411 58.200 -0.011 0.000 0.986 145 S CB 0.624 63.819 63.200 -0.008 0.000 1.008 145 S HN 0.824 nan 8.310 nan 0.000 0.565 146 V N 0.657 120.564 119.914 -0.011 0.000 3.159 146 V HA 0.619 4.739 4.120 0.001 0.000 0.308 146 V C 0.061 176.149 176.094 -0.009 0.000 1.190 146 V CA -0.543 61.750 62.300 -0.012 0.000 1.037 146 V CB 2.282 34.096 31.823 -0.015 0.000 1.060 146 V HN 1.218 nan 8.190 nan 0.000 0.437 147 S N 0.654 116.349 115.700 -0.008 0.000 2.632 147 S HA 0.261 4.731 4.470 0.001 0.000 0.267 147 S C 0.827 175.424 174.600 -0.005 0.000 1.276 147 S CA 0.124 58.320 58.200 -0.006 0.000 0.998 147 S CB 1.327 64.524 63.200 -0.005 0.000 0.953 147 S HN 0.794 nan 8.310 nan 0.000 0.547 148 Q N 1.184 120.983 119.800 -0.003 0.000 2.014 148 Q HA -0.267 4.073 4.340 0.001 0.000 0.207 148 Q C 1.577 177.576 176.000 -0.000 0.000 0.993 148 Q CA 2.440 58.243 55.803 -0.001 0.000 0.850 148 Q CB -0.489 28.248 28.738 -0.000 0.000 0.916 148 Q HN 0.850 nan 8.270 nan 0.000 0.417 149 N N -0.269 118.430 118.700 -0.001 0.000 2.060 149 N HA -0.187 4.553 4.740 0.001 0.000 0.195 149 N C 1.721 177.231 175.510 -0.000 0.000 1.028 149 N CA 1.669 54.719 53.050 0.000 0.000 0.861 149 N CB -0.571 37.916 38.487 -0.000 0.000 1.029 149 N HN 0.088 nan 8.380 nan 0.000 0.428 150 V N 0.260 120.172 119.914 -0.004 0.000 2.287 150 V HA -0.201 3.919 4.120 0.001 0.000 0.248 150 V C 2.235 178.324 176.094 -0.008 0.000 1.053 150 V CA 1.336 63.632 62.300 -0.008 0.000 1.027 150 V CB -0.566 31.250 31.823 -0.012 0.000 0.646 150 V HN 0.149 nan 8.190 nan 0.000 0.447 151 V N -0.190 119.720 119.914 -0.006 0.000 2.343 151 V HA -0.258 3.862 4.120 0.001 0.000 0.247 151 V C 2.131 178.231 176.094 0.010 0.000 1.051 151 V CA 2.187 64.484 62.300 -0.004 0.000 1.036 151 V CB -0.536 31.286 31.823 -0.001 0.000 0.654 151 V HN 0.461 nan 8.190 nan 0.000 0.451 152 I N 0.372 120.949 120.570 0.012 0.000 2.286 152 I HA -0.162 4.008 4.170 0.001 0.000 0.245 152 I C 2.672 178.803 176.117 0.024 0.000 1.104 152 I CA 1.305 62.618 61.300 0.021 0.000 1.397 152 I CB -0.593 37.414 38.000 0.013 0.000 1.072 152 I HN 0.274 nan 8.210 nan 0.000 0.417 153 A N 0.540 123.368 122.820 0.015 0.000 1.902 153 A HA -0.252 4.068 4.320 0.001 0.000 0.217 153 A C 2.281 179.876 177.584 0.018 0.000 1.181 153 A CA 1.801 53.847 52.037 0.015 0.000 0.623 153 A CB -0.570 18.434 19.000 0.007 0.000 0.818 153 A HN 0.365 nan 8.150 nan 0.000 0.443 154 M N 0.173 119.776 119.600 0.006 0.000 2.159 154 M HA -0.064 4.416 4.480 0.001 0.000 0.263 154 M C 2.060 178.369 176.300 0.016 0.000 1.063 154 M CA 2.058 57.352 55.300 -0.011 0.000 1.110 154 M CB -0.510 32.067 32.600 -0.039 0.000 1.374 154 M HN 0.292 nan 8.290 nan 0.000 0.411 155 S N -0.161 115.573 115.700 0.057 0.000 2.387 155 S HA 0.027 4.497 4.470 0.001 0.000 0.226 155 S C 1.932 176.647 174.600 0.193 0.000 1.026 155 S CA 1.081 59.383 58.200 0.170 0.000 0.972 155 S CB -0.949 62.358 63.200 0.178 0.000 0.814 155 S HN 0.723 nan 8.310 nan 0.000 0.477 156 G N 1.664 110.527 108.800 0.104 0.000 2.402 156 G HA2 -0.100 3.860 3.960 0.001 0.000 0.216 156 G HA3 -0.100 3.860 3.960 0.001 0.000 0.216 156 G C 1.316 176.279 174.900 0.105 0.000 1.162 156 G CA 0.497 45.647 45.100 0.084 0.000 0.777 156 G HN 0.484 nan 8.290 nan 0.000 0.539 157 I N 1.085 121.709 120.570 0.090 0.000 2.394 157 I HA -0.124 4.047 4.170 0.001 0.000 0.251 157 I C 2.813 179.019 176.117 0.147 0.000 1.136 157 I CA 0.908 62.263 61.300 0.092 0.000 1.425 157 I CB -0.003 38.023 38.000 0.044 0.000 1.079 157 I HN 0.075 nan 8.210 nan 0.000 0.425 158 S N 0.245 116.044 115.700 0.165 0.000 2.406 158 S HA -0.142 4.328 4.470 0.001 0.000 0.228 158 S C 1.958 176.837 174.600 0.466 0.000 1.020 158 S CA 0.883 59.232 58.200 0.248 0.000 0.965 158 S CB -0.101 63.129 63.200 0.049 0.000 0.798 158 S HN 0.357 nan 8.310 nan 0.000 0.488 159 K N 1.417 122.058 120.400 0.401 0.000 2.057 159 K HA -0.041 4.279 4.320 0.001 0.000 0.206 159 K C 1.880 178.594 176.600 0.191 0.000 1.050 159 K CA 1.088 57.523 56.287 0.246 0.000 0.935 159 K CB -0.217 32.330 32.500 0.079 0.000 0.715 159 K HN 0.130 nan 8.250 nan 0.000 0.439 160 V N 1.377 121.400 119.914 0.180 0.000 2.332 160 V HA -0.246 3.875 4.120 0.001 0.000 0.248 160 V C 2.056 178.248 176.094 0.163 0.000 1.055 160 V CA 1.964 64.353 62.300 0.148 0.000 1.038 160 V CB -0.641 31.259 31.823 0.128 0.000 0.651 160 V HN 0.362 nan 8.190 nan 0.000 0.450 161 F N 0.764 120.760 119.950 0.077 0.000 2.069 161 F HA -0.206 4.321 4.527 0.000 0.000 0.298 161 F C 2.288 178.131 175.800 0.071 0.000 1.113 161 F CA 2.027 60.065 58.000 0.063 0.000 1.214 161 F CB -0.639 38.397 39.000 0.060 0.000 0.978 161 F HN -0.049 nan 8.300 nan 0.000 0.474 162 V N 0.855 120.826 119.914 0.096 0.000 2.282 162 V HA -0.318 3.803 4.120 0.001 0.000 0.249 162 V C 2.776 178.815 176.094 -0.093 0.000 1.057 162 V CA 2.144 64.430 62.300 -0.022 0.000 1.032 162 V CB -1.710 30.212 31.823 0.164 0.000 0.645 162 V HN 0.613 nan 8.190 nan 0.000 0.447 163 G N -0.930 107.862 108.800 -0.013 0.000 2.440 163 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 163 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 163 G C 1.462 176.317 174.900 -0.074 0.000 1.154 163 G CA 0.971 46.060 45.100 -0.017 0.000 0.767 163 G HN 0.594 nan 8.290 nan 0.000 0.552 164 E N -0.231 119.906 120.200 -0.105 0.000 2.152 164 E HA -0.028 4.322 4.350 0.001 0.000 0.192 164 E C 2.714 179.202 176.600 -0.186 0.000 0.983 164 E CA 0.660 56.986 56.400 -0.123 0.000 0.818 164 E CB 0.040 29.687 29.700 -0.089 0.000 0.758 164 E HN 0.357 nan 8.360 nan 0.000 0.467 165 V N 0.644 120.378 119.914 -0.301 0.000 2.323 165 V HA -0.189 3.931 4.120 0.001 0.000 0.244 165 V C 2.299 178.290 176.094 -0.171 0.000 1.041 165 V CA 1.104 63.232 62.300 -0.286 0.000 1.025 165 V CB -0.334 31.231 31.823 -0.430 0.000 0.656 165 V HN 0.111 nan 8.190 nan 0.000 0.451 166 V N 0.528 120.358 119.914 -0.140 0.000 2.343 166 V HA -0.288 3.833 4.120 0.001 0.000 0.247 166 V C 2.521 178.556 176.094 -0.098 0.000 1.051 166 V CA 2.370 64.614 62.300 -0.094 0.000 1.036 166 V CB -0.626 31.159 31.823 -0.064 0.000 0.654 166 V HN 0.736 nan 8.190 nan 0.000 0.451 167 E N 0.214 120.354 120.200 -0.099 0.000 2.153 167 E HA -0.302 4.049 4.350 0.001 0.000 0.194 167 E C 2.107 178.642 176.600 -0.109 0.000 0.988 167 E CA 1.636 57.978 56.400 -0.097 0.000 0.811 167 E CB -0.029 29.619 29.700 -0.086 0.000 0.746 167 E HN 0.629 nan 8.360 nan 0.000 0.466 168 E N 0.304 120.434 120.200 -0.117 0.000 2.112 168 E HA -0.024 4.327 4.350 0.001 0.000 0.190 168 E C 1.744 178.252 176.600 -0.154 0.000 0.979 168 E CA 1.291 57.617 56.400 -0.124 0.000 0.814 168 E CB -0.235 29.396 29.700 -0.114 0.000 0.762 168 E HN 0.345 nan 8.360 nan 0.000 0.460 169 A N 0.338 123.070 122.820 -0.147 0.000 1.930 169 A HA -0.094 4.227 4.320 0.001 0.000 0.217 169 A C 2.028 179.473 177.584 -0.232 0.000 1.175 169 A CA 1.082 53.020 52.037 -0.165 0.000 0.627 169 A CB -0.615 18.334 19.000 -0.085 0.000 0.815 169 A HN 0.334 nan 8.150 nan 0.000 0.443 170 L N 0.332 121.446 121.223 -0.182 0.000 2.079 170 L HA -0.183 4.158 4.340 0.001 0.000 0.210 170 L C 1.990 178.730 176.870 -0.216 0.000 1.081 170 L CA 2.378 57.106 54.840 -0.187 0.000 0.752 170 L CB -0.883 41.101 42.059 -0.126 0.000 0.896 170 L HN 0.554 nan 8.230 nan 0.000 0.433 171 D N -1.545 118.734 120.400 -0.200 0.000 2.117 171 D HA -0.140 4.501 4.640 0.001 0.000 0.198 171 D C 2.181 178.316 176.300 -0.276 0.000 0.982 171 D CA 1.014 54.899 54.000 -0.193 0.000 0.828 171 D CB 0.213 40.921 40.800 -0.152 0.000 0.967 171 D HN 0.111 nan 8.370 nan 0.000 0.464 172 V N -0.069 119.611 119.914 -0.390 0.000 2.295 172 V HA -0.250 3.870 4.120 0.001 0.000 0.246 172 V C 2.785 178.440 176.094 -0.732 0.000 1.049 172 V CA 1.612 63.515 62.300 -0.662 0.000 1.024 172 V CB -0.589 30.764 31.823 -0.784 0.000 0.648 172 V HN 0.510 nan 8.190 nan 0.000 0.447 173 C N 0.076 118.957 119.300 -0.699 0.000 2.413 173 C HA -0.157 4.303 4.460 0.001 0.000 0.277 173 C C 2.821 177.639 174.990 -0.286 0.000 1.265 173 C CA 1.553 60.139 59.018 -0.719 0.000 1.752 173 C CB -0.869 26.316 27.740 -0.924 0.000 1.998 173 C HN 0.646 nan 8.230 nan 0.000 0.489 174 E N 0.901 120.959 120.200 -0.237 0.000 2.047 174 E HA -0.149 4.202 4.350 0.001 0.000 0.191 174 E C 2.146 178.711 176.600 -0.058 0.000 0.987 174 E CA 1.368 57.697 56.400 -0.118 0.000 0.799 174 E CB -0.287 29.346 29.700 -0.112 0.000 0.752 174 E HN 0.670 nan 8.360 nan 0.000 0.449 175 K N -0.768 119.578 120.400 -0.089 0.000 2.288 175 K HA -0.093 4.228 4.320 0.001 0.000 0.201 175 K C 1.285 178.006 176.600 0.202 0.000 1.048 175 K CA 0.573 56.868 56.287 0.013 0.000 0.956 175 K CB -0.009 32.474 32.500 -0.028 0.000 0.746 175 K HN 0.162 nan 8.250 nan 0.000 0.461 176 W N 0.940 122.230 121.300 -0.016 0.000 3.438 176 W HA 0.221 4.882 4.660 0.002 0.000 0.322 176 W C 0.833 177.359 176.519 0.013 0.000 1.261 176 W CA 0.079 57.432 57.345 0.013 0.000 1.788 176 W CB -0.692 28.799 29.460 0.051 0.000 1.065 176 W HN 0.263 nan 8.180 nan 0.000 0.715 177 G N 0.822 109.735 108.800 0.189 0.000 2.203 177 G HA2 -0.318 3.642 3.960 0.001 0.000 0.263 177 G HA3 -0.318 3.642 3.960 0.001 0.000 0.263 177 G C 0.311 175.272 174.900 0.101 0.000 1.012 177 G CA 0.408 45.575 45.100 0.111 0.000 0.749 177 G HN 0.362 nan 8.290 nan 0.000 0.512 178 E N -0.996 119.272 120.200 0.113 0.000 2.285 178 E HA 0.774 5.124 4.350 0.001 0.000 0.254 178 E C 0.296 176.919 176.600 0.037 0.000 1.011 178 E CA -1.038 55.424 56.400 0.103 0.000 0.873 178 E CB 0.725 30.546 29.700 0.201 0.000 1.229 178 E HN 0.123 nan 8.360 nan 0.000 0.422 179 M N 0.771 120.399 119.600 0.048 0.000 2.662 179 M HA 0.444 4.925 4.480 0.001 0.000 0.310 179 M C -2.399 173.920 176.300 0.031 0.000 1.204 179 M CA -2.484 52.828 55.300 0.021 0.000 0.891 179 M CB 0.779 33.395 32.600 0.027 0.000 1.732 179 M HN 0.223 nan 8.290 nan 0.000 0.467 180 P HA 0.264 nan 4.420 nan 0.000 0.272 180 P C -2.404 174.924 177.300 0.046 0.000 1.254 180 P CA -0.528 62.585 63.100 0.022 0.000 0.795 180 P CB -0.591 31.108 31.700 -0.001 0.000 1.022 181 P HA 0.120 nan 4.420 nan 0.000 0.270 181 P C -0.589 176.774 177.300 0.105 0.000 1.223 181 P CA -0.085 63.048 63.100 0.056 0.000 0.785 181 P CB 0.269 31.997 31.700 0.047 0.000 0.923 182 L N 1.748 123.034 121.223 0.104 0.000 2.453 182 L HA 0.070 4.410 4.340 0.001 0.000 0.272 182 L C 0.955 177.943 176.870 0.196 0.000 1.182 182 L CA 0.300 55.270 54.840 0.217 0.000 0.858 182 L CB -0.136 41.991 42.059 0.113 0.000 1.120 182 L HN 0.362 nan 8.230 nan 0.000 0.474 183 Q N 4.058 123.990 119.800 0.220 0.000 2.204 183 Q HA 0.261 4.601 4.340 0.001 0.000 0.254 183 Q C -1.719 174.208 176.000 -0.122 0.000 0.981 183 Q CA -1.823 53.924 55.803 -0.094 0.000 0.897 183 Q CB 1.223 29.774 28.738 -0.312 0.000 1.273 183 Q HN 0.319 nan 8.270 nan 0.000 0.464 184 P HA -0.287 nan 4.420 nan 0.000 0.216 184 P C 0.746 178.026 177.300 -0.034 0.000 1.154 184 P CA 1.775 64.856 63.100 -0.031 0.000 0.865 184 P CB 0.125 31.814 31.700 -0.018 0.000 0.789 185 K N -1.211 119.139 120.400 -0.085 0.000 2.280 185 K HA -0.188 4.133 4.320 0.001 0.000 0.202 185 K C 1.590 178.230 176.600 0.067 0.000 1.047 185 K CA 1.575 57.871 56.287 0.015 0.000 0.942 185 K CB -0.990 31.547 32.500 0.062 0.000 0.739 185 K HN 0.322 nan 8.250 nan 0.000 0.457 186 H N -0.102 118.994 119.070 0.043 0.000 2.403 186 H HA 0.112 4.668 4.556 0.001 0.000 0.298 186 H C 2.105 177.372 175.328 -0.101 0.000 1.059 186 H CA 1.009 56.996 56.048 -0.102 0.000 1.363 186 H CB 0.144 29.845 29.762 -0.101 0.000 1.410 186 H HN 0.084 nan 8.280 nan 0.000 0.528 187 M N 0.524 120.164 119.600 0.066 0.000 2.099 187 M HA -0.095 4.385 4.480 0.001 0.000 0.262 187 M C 2.099 178.408 176.300 0.014 0.000 1.067 187 M CA 1.480 56.791 55.300 0.020 0.000 1.124 187 M CB -0.716 31.898 32.600 0.023 0.000 1.353 187 M HN 0.243 nan 8.290 nan 0.000 0.410 188 R N -0.022 120.499 120.500 0.035 0.000 2.092 188 R HA -0.153 4.187 4.340 0.001 0.000 0.231 188 R C 2.199 178.528 176.300 0.048 0.000 1.119 188 R CA 1.223 57.350 56.100 0.045 0.000 0.970 188 R CB -0.289 30.044 30.300 0.055 0.000 0.864 188 R HN 0.276 nan 8.270 nan 0.000 0.440 189 E N 1.204 121.437 120.200 0.055 0.000 2.106 189 E HA -0.111 4.240 4.350 0.001 0.000 0.192 189 E C 1.787 178.374 176.600 -0.020 0.000 0.984 189 E CA 1.567 57.997 56.400 0.049 0.000 0.806 189 E CB -0.156 29.562 29.700 0.029 0.000 0.750 189 E HN 0.292 nan 8.360 nan 0.000 0.458 190 A N 0.107 122.891 122.820 -0.061 0.000 1.902 190 A HA -0.141 4.180 4.320 0.001 0.000 0.217 190 A C 2.506 180.064 177.584 -0.044 0.000 1.181 190 A CA 1.675 53.664 52.037 -0.080 0.000 0.623 190 A CB -0.801 18.139 19.000 -0.099 0.000 0.818 190 A HN 0.197 nan 8.150 nan 0.000 0.443 191 V N 0.032 119.935 119.914 -0.018 0.000 2.407 191 V HA -0.267 3.853 4.120 0.001 0.000 0.248 191 V C 2.619 178.729 176.094 0.027 0.000 1.055 191 V CA 2.214 64.521 62.300 0.011 0.000 1.049 191 V CB -0.828 31.019 31.823 0.040 0.000 0.662 191 V HN 0.529 nan 8.190 nan 0.000 0.455 192 R N -0.352 120.165 120.500 0.028 0.000 2.092 192 R HA -0.062 4.279 4.340 0.001 0.000 0.231 192 R C 2.535 178.850 176.300 0.026 0.000 1.119 192 R CA 1.153 57.274 56.100 0.035 0.000 0.970 192 R CB -0.273 30.056 30.300 0.049 0.000 0.864 192 R HN 0.484 nan 8.270 nan 0.000 0.440 193 R N 0.506 121.012 120.500 0.010 0.000 2.073 193 R HA -0.010 4.330 4.340 0.001 0.000 0.229 193 R C 2.358 178.658 176.300 0.001 0.000 1.120 193 R CA 0.978 57.079 56.100 0.001 0.000 0.967 193 R CB -0.319 29.968 30.300 -0.022 0.000 0.862 193 R HN 0.172 nan 8.270 nan 0.000 0.436 194 L N 0.964 122.185 121.223 -0.003 0.000 2.042 194 L HA -0.217 4.123 4.340 0.001 0.000 0.210 194 L C 2.318 179.204 176.870 0.026 0.000 1.076 194 L CA 1.574 56.417 54.840 0.005 0.000 0.749 194 L CB -0.384 41.675 42.059 0.000 0.000 0.893 194 L HN 0.169 nan 8.230 nan 0.000 0.432 195 K N -0.518 119.902 120.400 0.034 0.000 2.097 195 K HA -0.113 4.207 4.320 0.001 0.000 0.206 195 K C 2.315 178.932 176.600 0.029 0.000 1.049 195 K CA 1.478 57.789 56.287 0.039 0.000 0.933 195 K CB -0.107 32.419 32.500 0.042 0.000 0.717 195 K HN 0.163 nan 8.250 nan 0.000 0.442 196 S N 1.371 117.085 115.700 0.024 0.000 2.348 196 S HA -0.123 4.347 4.470 0.001 0.000 0.221 196 S C 1.576 176.186 174.600 0.017 0.000 1.033 196 S CA 1.335 59.547 58.200 0.021 0.000 1.010 196 S CB -0.113 63.099 63.200 0.020 0.000 0.891 196 S HN 0.274 nan 8.310 nan 0.000 0.442 197 K N 0.665 121.073 120.400 0.014 0.000 2.519 197 K HA 0.039 4.360 4.320 0.001 0.000 0.196 197 K C 1.261 177.871 176.600 0.016 0.000 1.041 197 K CA 0.486 56.780 56.287 0.012 0.000 0.954 197 K CB -0.393 32.110 32.500 0.006 0.000 0.774 197 K HN 0.481 nan 8.250 nan 0.000 0.480 198 G N 2.495 111.308 108.800 0.021 0.000 2.203 198 G HA2 -0.347 3.613 3.960 0.001 0.000 0.263 198 G HA3 -0.347 3.613 3.960 0.001 0.000 0.263 198 G C 0.630 175.548 174.900 0.030 0.000 1.012 198 G CA 1.021 46.136 45.100 0.025 0.000 0.749 198 G HN 0.641 nan 8.290 nan 0.000 0.512 199 Q N -0.599 119.221 119.800 0.033 0.000 2.392 199 Q HA 0.383 4.723 4.340 0.001 0.000 0.203 199 Q C 1.274 177.315 176.000 0.068 0.000 0.917 199 Q CA 0.690 56.517 55.803 0.040 0.000 0.939 199 Q CB 0.170 28.925 28.738 0.027 0.000 1.063 199 Q HN 1.026 nan 8.270 nan 0.000 0.516 200 I N -1.833 118.788 120.570 0.085 0.000 2.785 200 I HA 0.627 4.798 4.170 0.001 0.000 0.302 200 I C -2.463 173.717 176.117 0.104 0.000 1.069 200 I CA -2.968 58.420 61.300 0.146 0.000 1.045 200 I CB 1.559 39.703 38.000 0.241 0.000 1.236 200 I HN -0.199 nan 8.210 nan 0.000 0.429 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.121 63.100 0.035 0.000 0.800 201 P CB 0.000 31.693 31.700 -0.011 0.000 0.726