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 1u07_1_A DATA FIRST_RESID 150 DATA SEQUENCE ASGPRALSRN QPQYPARAQA LRIEGQVKVK FDVTPDGRVD NVQILSAKPA DATA SEQUENCE NMFEREVKNA MRRWRYEPGK PGSGIVVNIL FKINGTTEIQ 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 150 A HA 0.000 nan 4.320 nan 0.000 0.244 150 A C 0.000 177.588 177.584 0.007 0.000 1.274 150 A CA 0.000 52.039 52.037 0.004 0.000 0.836 150 A CB 0.000 19.002 19.000 0.003 0.000 0.831 151 S N -0.780 114.923 115.700 0.005 0.000 2.655 151 S HA 0.795 5.265 4.470 0.001 0.000 0.265 151 S C 0.594 175.200 174.600 0.009 0.000 1.240 151 S CA 0.823 59.027 58.200 0.006 0.000 0.986 151 S CB 1.061 64.261 63.200 0.000 0.000 0.985 151 S HN 2.567 nan 8.310 nan 0.000 0.562 152 G N 1.117 109.923 108.800 0.010 0.000 2.592 152 G HA2 -0.038 3.922 3.960 0.001 0.000 0.684 152 G HA3 -0.038 3.922 3.960 0.001 0.000 0.684 152 G C -3.427 171.494 174.900 0.035 0.000 1.291 152 G CA -1.314 43.790 45.100 0.007 0.000 0.891 152 G HN 0.556 nan 8.290 nan 0.000 0.544 153 P HA 0.406 nan 4.420 nan 0.000 0.266 153 P C -0.134 177.304 177.300 0.230 0.000 1.195 153 P CA 0.248 63.411 63.100 0.105 0.000 0.768 153 P CB 0.358 32.042 31.700 -0.027 0.000 0.838 154 R N 1.692 122.364 120.500 0.287 0.000 2.513 154 R HA 0.675 5.016 4.340 0.001 0.000 0.301 154 R C -0.569 175.799 176.300 0.113 0.000 0.968 154 R CA -0.919 55.300 56.100 0.198 0.000 0.872 154 R CB 1.997 32.348 30.300 0.084 0.000 1.177 154 R HN 0.450 nan 8.270 nan 0.000 0.444 155 A N 3.542 126.251 122.820 -0.186 0.000 2.401 155 A HA 0.223 4.544 4.320 0.001 0.000 0.259 155 A C 0.927 178.306 177.584 -0.342 0.000 1.103 155 A CA -0.348 51.290 52.037 -0.666 0.000 0.789 155 A CB 0.234 18.740 19.000 -0.823 0.000 1.035 155 A HN 0.864 nan 8.150 nan 0.000 0.491 156 L N 1.744 122.785 121.223 -0.302 0.000 2.249 156 L HA 0.104 4.444 4.340 0.001 0.000 0.207 156 L C 0.824 177.573 176.870 -0.201 0.000 1.090 156 L CA 1.126 55.858 54.840 -0.180 0.000 0.802 156 L CB -0.107 41.894 42.059 -0.096 0.000 0.947 156 L HN 0.844 nan 8.230 nan 0.000 0.453 157 S N -0.323 115.212 115.700 -0.276 0.000 2.562 157 S HA 0.497 4.968 4.470 0.001 0.000 0.274 157 S C -0.681 173.660 174.600 -0.431 0.000 1.160 157 S CA -0.917 57.127 58.200 -0.260 0.000 0.933 157 S CB 1.829 64.948 63.200 -0.134 0.000 1.100 157 S HN 0.134 nan 8.310 nan 0.000 0.468 158 R N 2.524 122.680 120.500 -0.573 0.000 2.415 158 R HA 0.348 4.688 4.340 0.001 0.000 0.292 158 R C -0.368 175.613 176.300 -0.533 0.000 1.295 158 R CA -0.495 54.952 56.100 -1.090 0.000 1.137 158 R CB 1.082 30.486 30.300 -1.494 0.000 1.135 158 R HN 0.822 nan 8.270 nan 0.000 0.560 159 N N 2.571 121.207 118.700 -0.106 0.000 2.357 159 N HA -0.097 4.644 4.740 0.001 0.000 0.257 159 N C -0.466 175.182 175.510 0.229 0.000 1.250 159 N CA 0.371 53.505 53.050 0.139 0.000 0.862 159 N CB 0.859 39.500 38.487 0.255 0.000 1.066 159 N HN 0.305 nan 8.380 nan 0.000 0.468 160 Q N 3.676 123.538 119.800 0.103 0.000 2.313 160 Q HA 0.256 4.596 4.340 0.001 0.000 0.266 160 Q C -1.900 174.173 176.000 0.122 0.000 0.989 160 Q CA -1.303 54.556 55.803 0.093 0.000 0.890 160 Q CB 0.835 29.592 28.738 0.031 0.000 1.200 160 Q HN 0.544 nan 8.270 nan 0.000 0.396 161 P HA -0.021 nan 4.420 nan 0.000 0.269 161 P C -0.707 176.696 177.300 0.171 0.000 1.209 161 P CA 0.029 63.214 63.100 0.142 0.000 0.776 161 P CB 0.701 32.507 31.700 0.177 0.000 0.876 162 Q N 0.929 120.845 119.800 0.194 0.000 2.364 162 Q HA 0.100 4.440 4.340 0.001 0.000 0.267 162 Q C -0.412 175.797 176.000 0.348 0.000 0.999 162 Q CA 0.001 55.937 55.803 0.222 0.000 0.886 162 Q CB 0.138 28.971 28.738 0.158 0.000 1.243 162 Q HN 0.444 nan 8.270 nan 0.000 0.415 163 Y N 3.300 123.771 120.300 0.285 0.000 2.480 163 Y HA 0.111 4.664 4.550 0.005 0.000 0.341 163 Y C -1.899 174.120 175.900 0.198 0.000 1.031 163 Y CA -2.039 56.275 58.100 0.357 0.000 1.295 163 Y CB 0.602 39.233 38.460 0.285 0.000 1.162 163 Y HN 0.467 nan 8.280 nan 0.000 0.523 164 P HA -0.018 nan 4.420 nan 0.000 0.265 164 P C -0.017 177.366 177.300 0.137 0.000 1.193 164 P CA 0.399 63.543 63.100 0.074 0.000 0.765 164 P CB 1.086 32.689 31.700 -0.161 0.000 0.823 165 A N 4.252 127.121 122.820 0.081 0.000 1.917 165 A HA -0.264 4.056 4.320 0.001 0.000 0.219 165 A C 2.268 179.877 177.584 0.041 0.000 1.182 165 A CA 1.855 53.932 52.037 0.067 0.000 0.633 165 A CB -0.934 18.087 19.000 0.034 0.000 0.819 165 A HN 0.550 nan 8.150 nan 0.000 0.448 166 R N -0.539 119.957 120.500 -0.007 0.000 2.083 166 R HA -0.120 4.220 4.340 0.001 0.000 0.237 166 R C 2.311 178.599 176.300 -0.020 0.000 1.137 166 R CA 1.565 57.644 56.100 -0.036 0.000 0.951 166 R CB -0.420 29.828 30.300 -0.087 0.000 0.851 166 R HN 0.461 nan 8.270 nan 0.000 0.434 167 A N 0.401 123.209 122.820 -0.021 0.000 1.930 167 A HA -0.164 4.157 4.320 0.001 0.000 0.217 167 A C 2.046 179.772 177.584 0.236 0.000 1.175 167 A CA 1.093 53.180 52.037 0.084 0.000 0.627 167 A CB -0.393 18.605 19.000 -0.003 0.000 0.815 167 A HN 0.367 nan 8.150 nan 0.000 0.443 168 Q N -0.495 119.438 119.800 0.222 0.000 2.050 168 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 168 Q C 2.481 178.494 176.000 0.023 0.000 0.980 168 Q CA 1.733 57.564 55.803 0.047 0.000 0.840 168 Q CB -0.631 28.118 28.738 0.019 0.000 0.898 168 Q HN 0.655 nan 8.270 nan 0.000 0.424 169 A N 0.661 123.499 122.820 0.031 0.000 1.933 169 A HA -0.112 4.209 4.320 0.001 0.000 0.218 169 A C 2.059 179.652 177.584 0.015 0.000 1.175 169 A CA 1.048 53.093 52.037 0.013 0.000 0.628 169 A CB -0.530 18.475 19.000 0.007 0.000 0.814 169 A HN 0.325 nan 8.150 nan 0.000 0.444 170 L N -1.807 119.431 121.223 0.026 0.000 2.591 170 L HA 0.103 4.443 4.340 0.001 0.000 0.228 170 L C 0.340 177.238 176.870 0.047 0.000 1.133 170 L CA -0.064 54.793 54.840 0.027 0.000 0.880 170 L CB -0.190 41.878 42.059 0.015 0.000 1.033 170 L HN 0.363 nan 8.230 nan 0.000 0.450 171 R N 1.288 121.823 120.500 0.059 0.000 3.264 171 R HA -0.178 4.162 4.340 0.001 0.000 0.251 171 R C -0.447 175.921 176.300 0.113 0.000 0.971 171 R CA 0.523 56.661 56.100 0.063 0.000 0.658 171 R CB -2.132 28.185 30.300 0.028 0.000 1.095 171 R HN 0.478 nan 8.270 nan 0.000 0.443 172 I N -3.098 117.587 120.570 0.192 0.000 2.603 172 I HA 0.492 4.662 4.170 0.001 0.000 0.300 172 I C 0.381 176.743 176.117 0.408 0.000 1.017 172 I CA -1.024 60.418 61.300 0.236 0.000 1.098 172 I CB 1.946 40.059 38.000 0.188 0.000 1.279 172 I HN -0.040 nan 8.210 nan 0.000 0.437 173 E N 2.581 122.965 120.200 0.306 0.000 2.254 173 E HA 0.779 5.129 4.350 0.001 0.000 0.261 173 E C -0.184 176.531 176.600 0.192 0.000 1.051 173 E CA -0.939 55.622 56.400 0.268 0.000 0.902 173 E CB 1.852 31.650 29.700 0.163 0.000 1.168 173 E HN 0.963 nan 8.360 nan 0.000 0.423 174 G N 0.092 108.850 108.800 -0.070 0.000 2.495 174 G HA2 0.339 4.299 3.960 0.001 0.000 0.294 174 G HA3 0.339 4.299 3.960 0.001 0.000 0.294 174 G C -1.732 173.062 174.900 -0.176 0.000 1.397 174 G CA -0.615 44.377 45.100 -0.181 0.000 0.790 174 G HN 0.305 nan 8.290 nan 0.000 0.486 175 Q N -0.697 119.057 119.800 -0.078 0.000 2.309 175 Q HA 0.575 4.915 4.340 0.001 0.000 0.273 175 Q C -1.569 174.459 176.000 0.047 0.000 1.040 175 Q CA -0.784 55.019 55.803 -0.000 0.000 0.834 175 Q CB 3.205 31.950 28.738 0.012 0.000 1.345 175 Q HN 0.432 nan 8.270 nan 0.000 0.414 176 V N 1.915 121.877 119.914 0.081 0.000 2.577 176 V HA 0.422 4.542 4.120 0.001 0.000 0.303 176 V C -0.520 175.620 176.094 0.075 0.000 1.042 176 V CA -0.783 61.575 62.300 0.095 0.000 0.872 176 V CB 2.102 34.013 31.823 0.147 0.000 0.998 176 V HN 0.578 nan 8.190 nan 0.000 0.423 177 K N 3.726 124.166 120.400 0.067 0.000 2.235 177 K HA 0.801 5.121 4.320 0.001 0.000 0.266 177 K C -1.474 175.173 176.600 0.078 0.000 0.980 177 K CA -0.393 55.937 56.287 0.071 0.000 0.849 177 K CB 1.813 34.347 32.500 0.057 0.000 1.098 177 K HN 0.512 nan 8.250 nan 0.000 0.445 178 V N 3.782 123.762 119.914 0.111 0.000 2.735 178 V HA 0.417 4.538 4.120 0.001 0.000 0.310 178 V C -0.739 175.478 176.094 0.205 0.000 1.061 178 V CA -0.967 61.413 62.300 0.134 0.000 0.913 178 V CB 1.825 33.711 31.823 0.106 0.000 1.005 178 V HN 0.760 nan 8.190 nan 0.000 0.428 179 K N 3.687 124.191 120.400 0.173 0.000 2.270 179 K HA 0.805 5.126 4.320 0.001 0.000 0.255 179 K C -1.533 175.191 176.600 0.207 0.000 0.936 179 K CA -0.438 55.924 56.287 0.125 0.000 0.809 179 K CB 1.729 34.248 32.500 0.032 0.000 1.131 179 K HN 0.624 nan 8.250 nan 0.000 0.427 180 F N -0.450 119.488 119.950 -0.020 0.000 2.711 180 F HA 0.528 5.056 4.527 0.002 0.000 0.313 180 F C -1.440 174.328 175.800 -0.054 0.000 1.141 180 F CA -1.218 56.758 58.000 -0.041 0.000 0.941 180 F CB 0.940 39.908 39.000 -0.053 0.000 1.349 180 F HN 0.288 nan 8.300 nan 0.000 0.464 181 D N 0.701 121.165 120.400 0.106 0.000 2.299 181 D HA 0.639 5.280 4.640 0.001 0.000 0.243 181 D C -1.034 175.308 176.300 0.070 0.000 0.982 181 D CA -0.413 53.580 54.000 -0.011 0.000 0.924 181 D CB 2.544 43.342 40.800 -0.004 0.000 1.238 181 D HN 0.465 nan 8.370 nan 0.000 0.484 182 V N 1.010 120.889 119.914 -0.057 0.000 2.487 182 V HA 0.373 4.494 4.120 0.001 0.000 0.298 182 V C 0.569 176.645 176.094 -0.030 0.000 1.028 182 V CA -0.759 61.491 62.300 -0.085 0.000 0.860 182 V CB 1.553 33.197 31.823 -0.297 0.000 0.991 182 V HN 0.749 nan 8.190 nan 0.000 0.427 183 T N 2.741 117.303 114.554 0.013 0.000 2.849 183 T HA 0.330 4.680 4.350 0.001 0.000 0.284 183 T C -1.748 172.970 174.700 0.031 0.000 1.004 183 T CA -1.687 60.426 62.100 0.022 0.000 1.021 183 T CB 1.433 70.321 68.868 0.033 0.000 1.013 183 T HN 0.402 nan 8.240 nan 0.000 0.527 184 P HA -0.042 nan 4.420 nan 0.000 0.218 184 P C 0.791 178.118 177.300 0.045 0.000 1.148 184 P CA 0.906 64.025 63.100 0.032 0.000 0.822 184 P CB -0.014 31.699 31.700 0.023 0.000 0.784 185 D N -1.817 118.612 120.400 0.048 0.000 2.363 185 D HA 0.079 4.719 4.640 0.001 0.000 0.226 185 D C 1.464 177.815 176.300 0.084 0.000 1.020 185 D CA 1.095 55.129 54.000 0.057 0.000 0.892 185 D CB -0.526 40.303 40.800 0.049 0.000 0.900 185 D HN 0.143 nan 8.370 nan 0.000 0.531 186 G N 0.947 109.811 108.800 0.107 0.000 2.132 186 G HA2 -0.252 3.708 3.960 0.001 0.000 0.228 186 G HA3 -0.252 3.708 3.960 0.001 0.000 0.228 186 G C 0.166 175.201 174.900 0.226 0.000 1.000 186 G CA -0.391 44.818 45.100 0.182 0.000 0.693 186 G HN 0.094 nan 8.290 nan 0.000 0.515 187 R N -0.444 120.149 120.500 0.156 0.000 2.598 187 R HA 0.639 4.979 4.340 0.001 0.000 0.279 187 R C 0.390 176.771 176.300 0.135 0.000 0.984 187 R CA -0.923 55.270 56.100 0.155 0.000 0.999 187 R CB 1.287 31.641 30.300 0.091 0.000 1.114 187 R HN 0.141 nan 8.270 nan 0.000 0.493 188 V N 2.423 122.418 119.914 0.134 0.000 2.555 188 V HA 0.100 4.220 4.120 0.001 0.000 0.286 188 V C 0.299 176.413 176.094 0.033 0.000 1.044 188 V CA 0.245 62.588 62.300 0.071 0.000 1.026 188 V CB 1.014 32.776 31.823 -0.101 0.000 0.981 188 V HN 0.614 nan 8.190 nan 0.000 0.480 189 D N 2.556 122.995 120.400 0.065 0.000 2.579 189 D HA 0.331 4.972 4.640 0.001 0.000 0.257 189 D C -0.199 176.137 176.300 0.059 0.000 1.176 189 D CA -0.541 53.482 54.000 0.039 0.000 0.914 189 D CB 1.301 42.120 40.800 0.032 0.000 1.431 189 D HN 0.469 nan 8.370 nan 0.000 0.454 190 N N 0.152 118.871 118.700 0.031 0.000 2.725 190 N HA -0.134 4.607 4.740 0.001 0.000 0.251 190 N C -0.642 174.900 175.510 0.054 0.000 1.031 190 N CA 0.392 53.462 53.050 0.032 0.000 0.720 190 N CB -1.342 37.161 38.487 0.028 0.000 0.930 190 N HN 0.171 nan 8.380 nan 0.000 0.543 191 V N 0.961 120.894 119.914 0.033 0.000 2.529 191 V HA -0.032 4.089 4.120 0.001 0.000 0.292 191 V C 0.862 176.973 176.094 0.028 0.000 1.028 191 V CA 0.459 62.778 62.300 0.032 0.000 1.074 191 V CB 0.926 32.715 31.823 -0.057 0.000 0.958 191 V HN 0.209 nan 8.190 nan 0.000 0.481 192 Q N 4.663 124.496 119.800 0.054 0.000 2.327 192 Q HA 0.538 4.878 4.340 0.001 0.000 0.270 192 Q C -0.799 175.225 176.000 0.041 0.000 1.022 192 Q CA -0.384 55.442 55.803 0.037 0.000 0.773 192 Q CB 2.447 31.207 28.738 0.037 0.000 1.251 192 Q HN 0.663 nan 8.270 nan 0.000 0.457 193 I N 4.213 124.798 120.570 0.026 0.000 2.363 193 I HA -0.013 4.157 4.170 0.001 0.000 0.292 193 I C 0.761 176.896 176.117 0.031 0.000 1.075 193 I CA 0.161 61.478 61.300 0.029 0.000 1.333 193 I CB 0.553 38.566 38.000 0.021 0.000 1.415 193 I HN 0.656 nan 8.210 nan 0.000 0.502 194 L N 5.054 126.300 121.223 0.038 0.000 2.307 194 L HA 0.099 4.439 4.340 0.001 0.000 0.211 194 L C 0.607 177.495 176.870 0.031 0.000 1.099 194 L CA 0.395 55.255 54.840 0.032 0.000 0.816 194 L CB -0.232 41.847 42.059 0.035 0.000 0.952 194 L HN 0.720 nan 8.230 nan 0.000 0.455 195 S N -0.854 114.869 115.700 0.038 0.000 2.535 195 S HA 0.776 5.247 4.470 0.001 0.000 0.272 195 S C -0.936 173.694 174.600 0.049 0.000 1.149 195 S CA -0.472 57.751 58.200 0.038 0.000 0.888 195 S CB 2.462 65.684 63.200 0.037 0.000 1.110 195 S HN 0.062 nan 8.310 nan 0.000 0.463 196 A N 2.148 124.999 122.820 0.052 0.000 2.497 196 A HA 0.751 5.072 4.320 0.001 0.000 0.280 196 A C -1.095 176.537 177.584 0.079 0.000 1.065 196 A CA -0.782 51.299 52.037 0.074 0.000 0.781 196 A CB 1.008 20.050 19.000 0.070 0.000 1.289 196 A HN 0.715 nan 8.150 nan 0.000 0.415 197 K N 3.571 124.031 120.400 0.100 0.000 2.471 197 K HA 0.591 4.912 4.320 0.001 0.000 0.252 197 K C -2.913 173.787 176.600 0.168 0.000 0.938 197 K CA -1.899 54.448 56.287 0.100 0.000 0.796 197 K CB 2.904 35.445 32.500 0.068 0.000 1.161 197 K HN 0.472 nan 8.250 nan 0.000 0.425 198 P HA 0.016 nan 4.420 nan 0.000 0.272 198 P C -0.655 176.682 177.300 0.062 0.000 1.230 198 P CA -0.374 62.782 63.100 0.092 0.000 0.788 198 P CB 0.581 32.316 31.700 0.058 0.000 0.949 199 A N 1.784 124.616 122.820 0.020 0.000 2.425 199 A HA 0.174 4.494 4.320 0.001 0.000 0.242 199 A C 0.677 178.229 177.584 -0.053 0.000 1.077 199 A CA -0.209 51.826 52.037 -0.004 0.000 0.781 199 A CB -0.815 18.182 19.000 -0.005 0.000 1.020 199 A HN 0.731 nan 8.150 nan 0.000 0.494 200 N N -0.993 117.669 118.700 -0.065 0.000 2.738 200 N HA -0.188 4.552 4.740 0.001 0.000 0.249 200 N C -0.069 175.331 175.510 -0.184 0.000 1.047 200 N CA 1.490 54.480 53.050 -0.100 0.000 0.707 200 N CB -0.935 37.507 38.487 -0.075 0.000 0.937 200 N HN 0.780 nan 8.380 nan 0.000 0.545 201 M N -1.927 117.507 119.600 -0.276 0.000 1.904 201 M HA 0.324 4.804 4.480 0.001 0.000 0.203 201 M C 0.234 176.077 176.300 -0.761 0.000 1.379 201 M CA 0.922 55.872 55.300 -0.583 0.000 0.949 201 M CB 0.315 32.411 32.600 -0.839 0.000 1.612 201 M HN 0.041 nan 8.290 nan 0.000 0.585 202 F N 0.005 119.775 119.950 -0.300 0.000 2.724 202 F HA 0.314 4.840 4.527 -0.002 0.000 0.306 202 F C 1.481 177.147 175.800 -0.222 0.000 1.100 202 F CA -0.080 57.650 58.000 -0.451 0.000 1.255 202 F CB 0.182 38.740 39.000 -0.736 0.000 1.072 202 F HN 0.066 nan 8.300 nan 0.000 0.589 203 E N 0.619 120.815 120.200 -0.006 0.000 2.051 203 E HA -0.225 4.126 4.350 0.001 0.000 0.192 203 E C 2.043 178.637 176.600 -0.010 0.000 0.991 203 E CA 1.050 57.454 56.400 0.008 0.000 0.799 203 E CB -0.147 29.546 29.700 -0.012 0.000 0.748 203 E HN 0.047 nan 8.360 nan 0.000 0.449 204 R N 1.178 121.656 120.500 -0.036 0.000 2.073 204 R HA -0.102 4.239 4.340 0.001 0.000 0.234 204 R C 1.793 178.085 176.300 -0.013 0.000 1.134 204 R CA 1.490 57.570 56.100 -0.033 0.000 0.952 204 R CB -0.318 29.954 30.300 -0.045 0.000 0.850 204 R HN 0.071 nan 8.270 nan 0.000 0.433 205 E N -0.051 120.154 120.200 0.008 0.000 2.150 205 E HA -0.079 4.271 4.350 0.001 0.000 0.193 205 E C 2.018 178.670 176.600 0.087 0.000 0.985 205 E CA 1.150 57.587 56.400 0.061 0.000 0.814 205 E CB -0.180 29.586 29.700 0.110 0.000 0.752 205 E HN 0.205 nan 8.360 nan 0.000 0.466 206 V N 1.639 121.615 119.914 0.104 0.000 2.295 206 V HA -0.258 3.863 4.120 0.001 0.000 0.246 206 V C 2.302 178.336 176.094 -0.100 0.000 1.049 206 V CA 1.768 64.100 62.300 0.052 0.000 1.024 206 V CB -0.337 31.541 31.823 0.091 0.000 0.648 206 V HN 0.217 nan 8.190 nan 0.000 0.447 207 K N 0.056 120.404 120.400 -0.087 0.000 2.057 207 K HA -0.171 4.149 4.320 0.001 0.000 0.207 207 K C 2.026 178.538 176.600 -0.146 0.000 1.049 207 K CA 1.613 57.817 56.287 -0.139 0.000 0.931 207 K CB -0.322 32.126 32.500 -0.087 0.000 0.714 207 K HN 0.416 nan 8.250 nan 0.000 0.440 208 N N 0.933 119.583 118.700 -0.083 0.000 2.166 208 N HA -0.127 4.613 4.740 0.001 0.000 0.186 208 N C 1.656 177.118 175.510 -0.080 0.000 1.019 208 N CA 1.316 54.328 53.050 -0.062 0.000 0.856 208 N CB -0.310 38.166 38.487 -0.019 0.000 0.993 208 N HN 0.189 nan 8.380 nan 0.000 0.426 209 A N 0.923 123.690 122.820 -0.089 0.000 1.898 209 A HA -0.024 4.296 4.320 0.001 0.000 0.216 209 A C 2.234 179.604 177.584 -0.357 0.000 1.181 209 A CA 1.084 53.076 52.037 -0.075 0.000 0.620 209 A CB -0.436 18.584 19.000 0.035 0.000 0.819 209 A HN 0.177 nan 8.150 nan 0.000 0.442 210 M N -0.871 118.316 119.600 -0.688 0.000 2.296 210 M HA -0.103 4.378 4.480 0.001 0.000 0.265 210 M C 2.066 177.993 176.300 -0.621 0.000 1.064 210 M CA 1.032 55.556 55.300 -1.293 0.000 1.109 210 M CB -0.241 31.648 32.600 -1.186 0.000 1.396 210 M HN 0.330 nan 8.290 nan 0.000 0.430 211 R N -0.090 120.225 120.500 -0.308 0.000 2.285 211 R HA -0.060 4.281 4.340 0.001 0.000 0.213 211 R C 1.840 178.124 176.300 -0.027 0.000 1.068 211 R CA 0.747 56.769 56.100 -0.130 0.000 1.004 211 R CB -0.182 30.067 30.300 -0.086 0.000 0.873 211 R HN 0.449 nan 8.270 nan 0.000 0.467 212 R N -0.748 119.756 120.500 0.007 0.000 2.240 212 R HA -0.007 4.334 4.340 0.001 0.000 0.203 212 R C 0.033 176.491 176.300 0.263 0.000 1.011 212 R CA 0.092 56.267 56.100 0.125 0.000 1.007 212 R CB 0.097 30.483 30.300 0.144 0.000 0.911 212 R HN 0.028 nan 8.270 nan 0.000 0.468 213 W N 1.880 123.171 121.300 -0.016 0.000 2.148 213 W HA 0.119 4.779 4.660 -0.001 0.000 0.347 213 W C 0.580 177.114 176.519 0.025 0.000 1.288 213 W CA -0.334 56.998 57.345 -0.021 0.000 1.252 213 W CB 0.208 29.667 29.460 -0.002 0.000 1.156 213 W HN -0.160 nan 8.180 nan 0.000 0.580 214 R N 2.136 122.723 120.500 0.144 0.000 2.575 214 R HA 0.375 4.715 4.340 0.001 0.000 0.293 214 R C -1.287 174.975 176.300 -0.063 0.000 0.983 214 R CA -1.290 54.875 56.100 0.107 0.000 0.887 214 R CB 1.384 31.713 30.300 0.047 0.000 1.184 214 R HN 0.373 nan 8.270 nan 0.000 0.445 215 Y N 0.155 120.512 120.300 0.096 0.000 2.567 215 Y HA 0.250 4.801 4.550 0.002 0.000 0.333 215 Y C 0.905 176.838 175.900 0.054 0.000 1.106 215 Y CA -0.851 57.298 58.100 0.082 0.000 1.157 215 Y CB 1.126 39.659 38.460 0.121 0.000 1.277 215 Y HN 0.478 nan 8.280 nan 0.000 0.490 216 E N 3.281 123.593 120.200 0.186 0.000 2.558 216 E HA 0.018 4.368 4.350 0.001 0.000 0.255 216 E C -2.386 174.288 176.600 0.122 0.000 0.968 216 E CA -1.316 55.153 56.400 0.115 0.000 0.939 216 E CB 0.396 30.152 29.700 0.093 0.000 0.921 216 E HN 0.213 nan 8.360 nan 0.000 0.477 217 P HA 0.119 nan 4.420 nan 0.000 0.272 217 P C 0.189 177.523 177.300 0.056 0.000 1.223 217 P CA 0.463 63.607 63.100 0.072 0.000 0.784 217 P CB 0.844 32.577 31.700 0.055 0.000 0.923 218 G N 0.965 109.794 108.800 0.047 0.000 2.159 218 G HA2 -0.267 3.693 3.960 0.001 0.000 0.256 218 G HA3 -0.267 3.693 3.960 0.001 0.000 0.256 218 G C 0.073 174.992 174.900 0.032 0.000 0.977 218 G CA -0.017 45.104 45.100 0.034 0.000 0.652 218 G HN 0.565 nan 8.290 nan 0.000 0.531 219 K N 1.076 121.501 120.400 0.041 0.000 3.146 219 K HA 0.298 4.619 4.320 0.001 0.000 0.168 219 K C -2.487 174.126 176.600 0.022 0.000 1.075 219 K CA -1.347 54.961 56.287 0.035 0.000 0.843 219 K CB 2.175 34.704 32.500 0.050 0.000 1.002 219 K HN 0.273 nan 8.250 nan 0.000 0.597 220 P HA 0.214 nan 4.420 nan 0.000 0.272 220 P C -0.033 177.246 177.300 -0.035 0.000 1.240 220 P CA -0.018 63.074 63.100 -0.014 0.000 0.791 220 P CB 1.475 33.171 31.700 -0.006 0.000 0.978 221 G N -0.937 107.823 108.800 -0.067 0.000 2.608 221 G HA2 0.491 4.452 3.960 0.001 0.000 0.291 221 G HA3 0.491 4.452 3.960 0.001 0.000 0.291 221 G C -1.759 173.075 174.900 -0.110 0.000 1.425 221 G CA -0.362 44.687 45.100 -0.085 0.000 0.787 221 G HN 0.570 nan 8.290 nan 0.000 0.484 222 S N -1.822 113.809 115.700 -0.114 0.000 2.570 222 S HA 0.647 5.118 4.470 0.001 0.000 0.286 222 S C 0.763 175.269 174.600 -0.156 0.000 1.099 222 S CA 0.984 59.112 58.200 -0.121 0.000 0.913 222 S CB 1.224 64.380 63.200 -0.073 0.000 1.085 222 S HN 2.636 nan 8.310 nan 0.000 0.480 223 G N 2.598 111.290 108.800 -0.180 0.000 2.160 223 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 223 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 223 G C 0.003 174.755 174.900 -0.248 0.000 1.022 223 G CA 0.237 45.234 45.100 -0.171 0.000 0.741 223 G HN 0.764 nan 8.290 nan 0.000 0.508 224 I N 0.197 120.488 120.570 -0.465 0.000 2.588 224 I HA 0.312 4.483 4.170 0.001 0.000 0.283 224 I C 0.699 176.527 176.117 -0.482 0.000 1.119 224 I CA -0.303 60.651 61.300 -0.577 0.000 1.419 224 I CB 1.172 38.571 38.000 -1.001 0.000 1.394 224 I HN -0.102 nan 8.210 nan 0.000 0.562 225 V N 7.044 126.863 119.914 -0.157 0.000 2.495 225 V HA 0.516 4.637 4.120 0.001 0.000 0.298 225 V C -0.114 176.082 176.094 0.170 0.000 1.031 225 V CA -0.572 61.748 62.300 0.033 0.000 0.871 225 V CB 1.996 33.832 31.823 0.020 0.000 0.988 225 V HN 0.567 nan 8.190 nan 0.000 0.432 226 V N 1.692 121.777 119.914 0.286 0.000 2.962 226 V HA 0.706 4.826 4.120 0.001 0.000 0.313 226 V C -0.752 175.453 176.094 0.184 0.000 1.099 226 V CA -0.854 61.617 62.300 0.284 0.000 0.971 226 V CB 2.417 34.508 31.823 0.447 0.000 1.028 226 V HN 0.759 nan 8.190 nan 0.000 0.430 227 N N 2.577 121.355 118.700 0.130 0.000 2.372 227 N HA 0.659 5.399 4.740 0.001 0.000 0.291 227 N C -1.281 174.259 175.510 0.050 0.000 1.024 227 N CA -0.327 52.769 53.050 0.076 0.000 0.873 227 N CB 2.562 41.078 38.487 0.047 0.000 1.206 227 N HN 0.709 nan 8.380 nan 0.000 0.486 228 I N 3.042 123.621 120.570 0.016 0.000 2.406 228 I HA 0.370 4.540 4.170 0.001 0.000 0.290 228 I C -0.282 175.727 176.117 -0.181 0.000 0.999 228 I CA -0.609 60.639 61.300 -0.088 0.000 1.124 228 I CB 1.568 39.533 38.000 -0.059 0.000 1.289 228 I HN 0.213 nan 8.210 nan 0.000 0.441 229 L N 5.904 126.952 121.223 -0.291 0.000 2.325 229 L HA 0.529 4.870 4.340 0.001 0.000 0.278 229 L C -1.118 175.420 176.870 -0.554 0.000 1.023 229 L CA -0.574 54.106 54.840 -0.266 0.000 0.811 229 L CB 1.478 43.457 42.059 -0.133 0.000 1.249 229 L HN 0.405 nan 8.230 nan 0.000 0.431 230 F N 1.981 121.739 119.950 -0.319 0.000 2.382 230 F HA 0.438 4.964 4.527 -0.002 0.000 0.361 230 F C 0.101 175.896 175.800 -0.008 0.000 1.109 230 F CA -0.665 57.138 58.000 -0.328 0.000 1.031 230 F CB 1.262 39.611 39.000 -1.085 0.000 1.234 230 F HN 0.246 nan 8.300 nan 0.000 0.445 231 K N 4.277 124.850 120.400 0.290 0.000 2.207 231 K HA 0.644 4.964 4.320 0.001 0.000 0.255 231 K C -0.946 175.776 176.600 0.203 0.000 0.941 231 K CA -0.856 55.545 56.287 0.189 0.000 0.825 231 K CB 2.453 35.005 32.500 0.086 0.000 1.119 231 K HN 0.380 nan 8.250 nan 0.000 0.430 232 I N 2.741 123.391 120.570 0.134 0.000 2.378 232 I HA 0.311 4.481 4.170 0.001 0.000 0.291 232 I C -0.731 175.409 176.117 0.038 0.000 0.992 232 I CA -0.683 60.657 61.300 0.067 0.000 1.154 232 I CB 1.379 39.428 38.000 0.081 0.000 1.315 232 I HN 0.683 nan 8.210 nan 0.000 0.448 233 N N 2.605 121.312 118.700 0.012 0.000 2.329 233 N HA 0.638 5.379 4.740 0.001 0.000 0.282 233 N C -0.273 175.236 175.510 -0.002 0.000 1.198 233 N CA -0.575 52.480 53.050 0.009 0.000 0.790 233 N CB 2.120 40.611 38.487 0.008 0.000 1.579 233 N HN 0.691 nan 8.380 nan 0.000 0.475 234 G N -0.390 108.410 108.800 0.001 0.000 2.356 234 G HA2 0.527 4.488 3.960 0.001 0.000 0.298 234 G HA3 0.527 4.488 3.960 0.001 0.000 0.298 234 G C -0.350 174.547 174.900 -0.004 0.000 1.145 234 G CA -0.237 44.862 45.100 -0.003 0.000 0.850 234 G HN 0.506 nan 8.290 nan 0.000 0.487 235 T N -1.472 113.078 114.554 -0.006 0.000 2.916 235 T HA 0.826 5.176 4.350 0.001 0.000 0.292 235 T C 0.028 174.725 174.700 -0.005 0.000 1.064 235 T CA -0.437 61.659 62.100 -0.006 0.000 1.011 235 T CB 2.011 70.874 68.868 -0.008 0.000 1.152 235 T HN 0.922 nan 8.240 nan 0.000 0.510 236 T N -1.500 113.052 114.554 -0.004 0.000 2.916 236 T HA 0.744 5.094 4.350 0.001 0.000 0.292 236 T C -1.101 173.597 174.700 -0.003 0.000 1.055 236 T CA -0.812 61.286 62.100 -0.003 0.000 1.009 236 T CB 2.173 71.039 68.868 -0.002 0.000 1.118 236 T HN 0.964 nan 8.240 nan 0.000 0.497 237 E N 1.098 121.296 120.200 -0.003 0.000 2.290 237 E HA 0.528 4.879 4.350 0.001 0.000 0.274 237 E C -1.434 175.165 176.600 -0.002 0.000 0.889 237 E CA -0.879 55.519 56.400 -0.003 0.000 0.760 237 E CB 1.766 31.464 29.700 -0.003 0.000 1.206 237 E HN 0.700 nan 8.360 nan 0.000 0.419 238 I N 4.034 124.602 120.570 -0.002 0.000 2.321 238 I HA 0.255 4.425 4.170 0.001 0.000 0.291 238 I C 0.231 176.347 176.117 -0.002 0.000 0.998 238 I CA -0.378 60.921 61.300 -0.002 0.000 1.227 238 I CB 1.421 39.420 38.000 -0.001 0.000 1.368 238 I HN 0.440 nan 8.210 nan 0.000 0.466 239 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 239 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 239 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 239 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481