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 2drz_1_A DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIGGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDNVLG DATA SEQUENCE VIKSDKGASA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P C 0.000 176.805 177.300 -0.826 0.000 1.155 131 P CA 0.000 62.714 63.100 -0.644 0.000 0.800 131 P CB 0.000 31.567 31.700 -0.221 0.000 0.726 132 K N 1.473 121.439 120.400 -0.724 0.000 2.206 132 K HA 0.435 4.761 4.320 0.010 0.000 0.268 132 K C -0.486 175.876 176.600 -0.396 0.000 1.111 132 K CA 0.082 56.146 56.287 -0.371 0.000 0.955 132 K CB 0.023 32.451 32.500 -0.119 0.000 1.406 132 K HN 0.086 nan 8.250 nan 0.000 0.427 133 F N 2.995 122.980 119.950 0.060 0.000 2.440 133 F HA 0.537 5.075 4.527 0.018 0.000 0.328 133 F C 0.474 176.322 175.800 0.080 0.000 1.070 133 F CA -1.010 56.972 58.000 -0.029 0.000 1.011 133 F CB 0.745 39.660 39.000 -0.141 0.000 1.226 133 F HN 0.328 nan 8.300 nan 0.000 0.491 134 F N -1.135 118.963 119.950 0.246 0.000 2.685 134 F HA 0.716 5.241 4.527 -0.003 0.000 0.315 134 F C -2.072 173.824 175.800 0.161 0.000 1.126 134 F CA -2.088 56.022 58.000 0.184 0.000 0.950 134 F CB 0.826 39.946 39.000 0.200 0.000 1.360 134 F HN 0.295 nan 8.300 nan 0.000 0.469 135 Y N 1.157 121.779 120.300 0.538 0.000 2.419 135 Y HA 0.709 5.267 4.550 0.013 0.000 0.328 135 Y C -0.117 176.051 175.900 0.446 0.000 1.162 135 Y CA -1.006 57.358 58.100 0.440 0.000 1.174 135 Y CB 1.739 40.374 38.460 0.292 0.000 1.228 135 Y HN 0.455 nan 8.280 nan 0.000 0.473 136 I N 2.911 123.762 120.570 0.469 0.000 2.420 136 I HA 0.286 4.462 4.170 0.010 0.000 0.282 136 I C -0.598 175.684 176.117 0.276 0.000 1.019 136 I CA -0.705 60.739 61.300 0.240 0.000 1.130 136 I CB 1.195 39.121 38.000 -0.123 0.000 1.262 136 I HN 0.435 nan 8.210 nan 0.000 0.454 137 K N 4.605 125.189 120.400 0.308 0.000 2.159 137 K HA 0.411 4.737 4.320 0.010 0.000 0.266 137 K C -0.118 176.667 176.600 0.307 0.000 0.975 137 K CA -0.357 56.092 56.287 0.270 0.000 0.865 137 K CB 1.657 34.256 32.500 0.165 0.000 1.087 137 K HN 0.526 nan 8.250 nan 0.000 0.446 138 S N 2.863 118.699 115.700 0.227 0.000 2.528 138 S HA 0.069 4.545 4.470 0.010 0.000 0.277 138 S C 0.379 174.923 174.600 -0.093 0.000 1.297 138 S CA -0.257 57.941 58.200 -0.004 0.000 1.052 138 S CB 0.740 63.958 63.200 0.029 0.000 0.917 138 S HN 0.720 nan 8.310 nan 0.000 0.492 139 E N 3.205 123.272 120.200 -0.223 0.000 2.494 139 E HA 0.022 4.378 4.350 0.010 0.000 0.193 139 E C 0.855 177.381 176.600 -0.123 0.000 1.074 139 E CA 0.001 56.316 56.400 -0.141 0.000 0.867 139 E CB 0.123 29.730 29.700 -0.155 0.000 0.924 139 E HN 0.596 nan 8.360 nan 0.000 0.502 140 L N 1.334 122.478 121.223 -0.131 0.000 2.265 140 L HA 0.016 4.362 4.340 0.010 0.000 0.195 140 L C 1.220 178.062 176.870 -0.047 0.000 1.083 140 L CA 1.454 56.243 54.840 -0.085 0.000 0.798 140 L CB 0.177 42.185 42.059 -0.084 0.000 0.989 140 L HN 0.051 nan 8.230 nan 0.000 0.472 141 N N -1.098 117.583 118.700 -0.032 0.000 2.184 141 N HA 0.218 4.964 4.740 0.010 0.000 0.206 141 N C 1.214 176.717 175.510 -0.012 0.000 1.151 141 N CA 0.514 53.554 53.050 -0.017 0.000 0.878 141 N CB 0.299 38.784 38.487 -0.004 0.000 1.014 141 N HN 0.338 nan 8.380 nan 0.000 0.512 142 G N -0.060 108.736 108.800 -0.007 0.000 2.166 142 G HA2 -0.372 3.594 3.960 0.010 0.000 0.260 142 G HA3 -0.372 3.594 3.960 0.010 0.000 0.260 142 G C 0.011 174.924 174.900 0.022 0.000 0.986 142 G CA 0.952 46.053 45.100 0.002 0.000 0.683 142 G HN 0.519 nan 8.290 nan 0.000 0.527 143 K N -0.877 119.551 120.400 0.046 0.000 2.399 143 K HA 0.763 5.089 4.320 0.010 0.000 0.247 143 K C 0.496 177.188 176.600 0.154 0.000 1.036 143 K CA -0.212 56.121 56.287 0.078 0.000 0.977 143 K CB 1.690 34.234 32.500 0.073 0.000 1.272 143 K HN 0.644 nan 8.250 nan 0.000 0.501 144 V N -1.796 118.249 119.914 0.217 0.000 2.914 144 V HA 0.431 4.557 4.120 0.010 0.000 0.314 144 V C -0.359 175.918 176.094 0.305 0.000 1.084 144 V CA -1.289 61.181 62.300 0.283 0.000 0.963 144 V CB 1.203 33.240 31.823 0.356 0.000 1.025 144 V HN 0.532 nan 8.190 nan 0.000 0.432 145 L N 2.997 124.370 121.223 0.250 0.000 2.559 145 L HA 0.324 4.670 4.340 0.010 0.000 0.282 145 L C -0.018 177.099 176.870 0.412 0.000 1.232 145 L CA 0.929 55.891 54.840 0.204 0.000 0.885 145 L CB 0.060 42.039 42.059 -0.132 0.000 1.131 145 L HN 0.941 nan 8.230 nan 0.000 0.498 146 D N 3.548 124.161 120.400 0.355 0.000 2.977 146 D HA 0.265 4.911 4.640 0.010 0.000 0.220 146 D C -0.715 175.701 176.300 0.194 0.000 1.267 146 D CA -0.526 53.644 54.000 0.283 0.000 0.884 146 D CB 1.766 42.710 40.800 0.241 0.000 1.667 146 D HN 0.295 nan 8.370 nan 0.000 0.536 147 I N 2.489 123.127 120.570 0.114 0.000 2.421 147 I HA 0.186 4.362 4.170 0.010 0.000 0.291 147 I C 1.614 177.715 176.117 -0.025 0.000 1.089 147 I CA -0.328 61.007 61.300 0.059 0.000 1.354 147 I CB 0.740 38.731 38.000 -0.015 0.000 1.413 147 I HN 0.441 nan 8.210 nan 0.000 0.513 148 G N 4.856 113.654 108.800 -0.005 0.000 2.147 148 G HA2 0.153 4.119 3.960 0.010 0.000 0.269 148 G HA3 0.153 4.119 3.960 0.010 0.000 0.269 148 G C 1.131 175.967 174.900 -0.108 0.000 0.912 148 G CA 0.335 45.400 45.100 -0.059 0.000 1.057 148 G HN 1.222 nan 8.290 nan 0.000 0.364 149 G N 2.098 110.776 108.800 -0.204 0.000 2.198 149 G HA2 -0.294 3.672 3.960 0.010 0.000 0.260 149 G HA3 -0.294 3.672 3.960 0.010 0.000 0.260 149 G C 0.722 175.531 174.900 -0.152 0.000 1.025 149 G CA 0.750 45.735 45.100 -0.192 0.000 0.769 149 G HN 1.513 nan 8.290 nan 0.000 0.507 150 Q N -2.097 117.607 119.800 -0.160 0.000 2.393 150 Q HA -0.256 4.090 4.340 0.010 0.000 0.235 150 Q C 0.735 176.671 176.000 -0.107 0.000 0.823 150 Q CA 0.989 56.709 55.803 -0.139 0.000 1.284 150 Q CB -1.053 27.602 28.738 -0.138 0.000 1.669 150 Q HN 0.712 nan 8.270 nan 0.000 0.597 151 N N 1.375 120.028 118.700 -0.079 0.000 2.411 151 N HA -0.027 4.719 4.740 0.010 0.000 0.265 151 N C -1.285 174.199 175.510 -0.042 0.000 1.266 151 N CA -0.544 52.478 53.050 -0.047 0.000 0.889 151 N CB 0.882 39.358 38.487 -0.018 0.000 1.069 151 N HN 0.122 nan 8.380 nan 0.000 0.476 152 P HA 0.042 nan 4.420 nan 0.000 0.230 152 P C -0.023 177.283 177.300 0.011 0.000 1.168 152 P CA 0.206 63.259 63.100 -0.079 0.000 0.793 152 P CB 0.257 31.892 31.700 -0.108 0.000 0.851 153 A N 2.676 125.537 122.820 0.069 0.000 2.445 153 A HA 0.363 4.689 4.320 0.010 0.000 0.242 153 A C -1.986 175.755 177.584 0.262 0.000 1.075 153 A CA -1.175 50.955 52.037 0.155 0.000 0.777 153 A CB -0.989 18.063 19.000 0.088 0.000 1.013 153 A HN 0.116 nan 8.150 nan 0.000 0.493 154 P HA 0.205 nan 4.420 nan 0.000 0.270 154 P C 0.790 178.130 177.300 0.067 0.000 1.223 154 P CA 1.343 64.519 63.100 0.128 0.000 0.785 154 P CB 0.640 32.257 31.700 -0.138 0.000 0.923 155 G N 0.637 109.454 108.800 0.030 0.000 2.159 155 G HA2 -0.210 3.755 3.960 0.010 0.000 0.256 155 G HA3 -0.210 3.755 3.960 0.010 0.000 0.256 155 G C 0.148 175.091 174.900 0.072 0.000 0.977 155 G CA 0.031 45.156 45.100 0.043 0.000 0.652 155 G HN 0.607 nan 8.290 nan 0.000 0.531 156 S N 1.053 116.807 115.700 0.090 0.000 2.548 156 S HA 0.460 4.936 4.470 0.010 0.000 0.277 156 S C 0.676 175.326 174.600 0.083 0.000 1.315 156 S CA -0.050 58.197 58.200 0.079 0.000 1.050 156 S CB 1.138 64.384 63.200 0.076 0.000 0.918 156 S HN 0.763 nan 8.310 nan 0.000 0.497 157 K N 2.614 123.056 120.400 0.070 0.000 2.382 157 K HA 0.271 4.597 4.320 0.010 0.000 0.275 157 K C -0.827 175.830 176.600 0.096 0.000 1.009 157 K CA -0.025 56.309 56.287 0.079 0.000 0.970 157 K CB 0.277 32.818 32.500 0.069 0.000 0.934 157 K HN 0.484 nan 8.250 nan 0.000 0.479 158 I N 4.941 125.576 120.570 0.108 0.000 2.321 158 I HA 0.284 4.460 4.170 0.010 0.000 0.291 158 I C 0.349 176.548 176.117 0.135 0.000 0.998 158 I CA -0.955 60.424 61.300 0.131 0.000 1.227 158 I CB 0.878 38.942 38.000 0.107 0.000 1.368 158 I HN 0.693 nan 8.210 nan 0.000 0.466 159 I N 2.414 123.081 120.570 0.161 0.000 3.522 159 I HA 0.715 4.891 4.170 0.010 0.000 0.292 159 I C -0.117 176.132 176.117 0.220 0.000 1.147 159 I CA -0.656 60.759 61.300 0.192 0.000 1.032 159 I CB 2.171 40.297 38.000 0.211 0.000 1.337 159 I HN 0.462 nan 8.210 nan 0.000 0.496 160 T N -1.032 113.670 114.554 0.246 0.000 2.855 160 T HA 0.511 4.867 4.350 0.010 0.000 0.281 160 T C -1.035 173.881 174.700 0.361 0.000 1.007 160 T CA -0.444 61.814 62.100 0.263 0.000 1.009 160 T CB 1.753 70.739 68.868 0.195 0.000 0.983 160 T HN 0.810 nan 8.240 nan 0.000 0.455 161 W N 1.653 123.020 121.300 0.111 0.000 3.074 161 W HA 0.292 4.957 4.660 0.009 0.000 0.332 161 W C -1.484 175.085 176.519 0.084 0.000 1.253 161 W CA -0.710 56.690 57.345 0.090 0.000 1.180 161 W CB 1.680 31.196 29.460 0.093 0.000 1.445 161 W HN 0.645 nan 8.180 nan 0.000 0.573 162 D N 3.005 123.170 120.400 -0.392 0.000 2.493 162 D HA -0.087 4.559 4.640 0.010 0.000 0.240 162 D C 0.284 176.655 176.300 0.118 0.000 1.142 162 D CA 0.866 54.758 54.000 -0.180 0.000 0.872 162 D CB 0.782 41.381 40.800 -0.335 0.000 1.173 162 D HN 0.253 nan 8.370 nan 0.000 0.467 163 Q N 2.784 122.629 119.800 0.074 0.000 2.242 163 Q HA -0.035 4.311 4.340 0.010 0.000 0.284 163 Q C -0.410 175.642 176.000 0.087 0.000 1.130 163 Q CA 0.346 56.189 55.803 0.067 0.000 0.940 163 Q CB 0.342 29.003 28.738 -0.128 0.000 1.146 163 Q HN 0.195 nan 8.270 nan 0.000 0.388 164 K N 3.094 123.621 120.400 0.212 0.000 2.090 164 K HA 0.418 4.744 4.320 0.010 0.000 0.250 164 K C -0.599 176.113 176.600 0.188 0.000 1.004 164 K CA -0.756 55.646 56.287 0.192 0.000 0.919 164 K CB 0.925 33.556 32.500 0.219 0.000 1.045 164 K HN 0.383 nan 8.250 nan 0.000 0.471 165 K N 0.449 120.932 120.400 0.139 0.000 2.426 165 K HA 0.558 4.884 4.320 0.010 0.000 0.251 165 K C -0.093 176.567 176.600 0.100 0.000 0.941 165 K CA -0.497 55.874 56.287 0.139 0.000 0.808 165 K CB 1.878 34.431 32.500 0.088 0.000 1.265 165 K HN 0.884 nan 8.250 nan 0.000 0.432 166 G N 2.073 110.927 108.800 0.091 0.000 2.549 166 G HA2 -0.158 3.808 3.960 0.010 0.000 0.404 166 G HA3 -0.158 3.808 3.960 0.010 0.000 0.404 166 G C -2.300 172.607 174.900 0.012 0.000 1.292 166 G CA -0.905 44.222 45.100 0.045 0.000 0.935 166 G HN 0.356 nan 8.290 nan 0.000 0.512 167 P HA 0.026 nan 4.420 nan 0.000 0.231 167 P C 1.786 179.050 177.300 -0.061 0.000 1.158 167 P CA 2.262 65.332 63.100 -0.051 0.000 0.763 167 P CB -0.047 31.626 31.700 -0.045 0.000 0.805 168 T N -4.963 109.573 114.554 -0.029 0.000 3.081 168 T HA 0.238 4.594 4.350 0.010 0.000 0.250 168 T C 1.608 176.291 174.700 -0.028 0.000 1.100 168 T CA 0.453 62.535 62.100 -0.030 0.000 1.038 168 T CB -0.441 68.429 68.868 0.002 0.000 0.962 168 T HN -0.024 nan 8.240 nan 0.000 0.516 169 A N 0.952 123.766 122.820 -0.011 0.000 2.238 169 A HA 0.385 4.711 4.320 0.010 0.000 0.208 169 A C 2.291 179.795 177.584 -0.134 0.000 1.177 169 A CA 0.491 52.537 52.037 0.015 0.000 0.804 169 A CB -0.832 18.248 19.000 0.134 0.000 0.823 169 A HN 0.376 nan 8.150 nan 0.000 0.482 170 V N 2.369 122.163 119.914 -0.200 0.000 2.317 170 V HA -0.311 3.815 4.120 0.010 0.000 0.251 170 V C 2.145 178.014 176.094 -0.375 0.000 1.065 170 V CA 2.690 64.796 62.300 -0.323 0.000 1.049 170 V CB -0.737 30.910 31.823 -0.294 0.000 0.651 170 V HN 0.912 nan 8.190 nan 0.000 0.450 171 N N -0.381 118.153 118.700 -0.276 0.000 2.571 171 N HA -0.123 4.623 4.740 0.010 0.000 0.189 171 N C 1.293 176.656 175.510 -0.245 0.000 1.154 171 N CA 0.996 53.873 53.050 -0.288 0.000 0.907 171 N CB -0.097 38.274 38.487 -0.193 0.000 0.977 171 N HN 0.749 nan 8.380 nan 0.000 0.449 172 Q N -0.127 119.546 119.800 -0.212 0.000 2.164 172 Q HA 0.360 4.705 4.340 0.010 0.000 0.226 172 Q C -0.310 175.562 176.000 -0.214 0.000 0.813 172 Q CA -0.148 55.662 55.803 0.012 0.000 0.978 172 Q CB 1.224 30.115 28.738 0.254 0.000 1.149 172 Q HN 0.279 nan 8.270 nan 0.000 0.489 173 L N 0.772 121.621 121.223 -0.622 0.000 2.322 173 L HA 0.504 4.850 4.340 0.010 0.000 0.279 173 L C -1.089 175.217 176.870 -0.941 0.000 1.036 173 L CA -0.657 53.782 54.840 -0.668 0.000 0.807 173 L CB 0.807 42.500 42.059 -0.610 0.000 1.226 173 L HN 0.031 nan 8.230 nan 0.000 0.433 174 W N 2.075 123.106 121.300 -0.447 0.000 3.029 174 W HA 0.615 5.275 4.660 0.000 0.000 0.339 174 W C -0.741 175.287 176.519 -0.819 0.000 1.198 174 W CA -0.648 56.367 57.345 -0.550 0.000 1.148 174 W CB 1.143 30.241 29.460 -0.603 0.000 1.451 174 W HN 0.339 nan 8.180 nan 0.000 0.564 175 Y N -1.631 118.504 120.300 -0.274 0.000 2.689 175 Y HA 0.859 5.400 4.550 -0.015 0.000 0.333 175 Y C -0.568 175.403 175.900 0.119 0.000 1.190 175 Y CA -1.676 56.339 58.100 -0.141 0.000 1.063 175 Y CB 1.104 39.520 38.460 -0.074 0.000 1.294 175 Y HN 0.379 nan 8.280 nan 0.000 0.466 176 T N -0.355 114.375 114.554 0.293 0.000 2.829 176 T HA 0.485 4.841 4.350 0.010 0.000 0.280 176 T C -0.651 174.153 174.700 0.174 0.000 0.999 176 T CA -0.702 61.481 62.100 0.137 0.000 0.983 176 T CB 1.327 70.308 68.868 0.188 0.000 0.968 176 T HN 0.800 nan 8.240 nan 0.000 0.446 177 D N 1.461 121.880 120.400 0.032 0.000 2.356 177 D HA 0.034 4.680 4.640 0.010 0.000 0.258 177 D C 1.432 177.756 176.300 0.040 0.000 1.279 177 D CA -0.563 53.483 54.000 0.078 0.000 1.016 177 D CB 0.352 41.115 40.800 -0.063 0.000 1.107 177 D HN 0.644 nan 8.370 nan 0.000 0.544 178 Q N -1.346 118.468 119.800 0.024 0.000 2.181 178 Q HA -0.273 4.073 4.340 0.010 0.000 0.205 178 Q C 1.642 177.642 176.000 0.001 0.000 0.980 178 Q CA 1.513 57.325 55.803 0.014 0.000 0.862 178 Q CB -0.007 28.738 28.738 0.012 0.000 0.905 178 Q HN 0.423 nan 8.270 nan 0.000 0.429 179 Q N -1.246 118.542 119.800 -0.021 0.000 2.378 179 Q HA 0.095 4.441 4.340 0.010 0.000 0.205 179 Q C 1.141 177.128 176.000 -0.021 0.000 0.954 179 Q CA 1.097 56.887 55.803 -0.022 0.000 0.901 179 Q CB 0.382 29.099 28.738 -0.035 0.000 0.981 179 Q HN 0.596 nan 8.270 nan 0.000 0.483 180 G N -1.191 107.598 108.800 -0.019 0.000 2.179 180 G HA2 -0.217 3.749 3.960 0.010 0.000 0.220 180 G HA3 -0.217 3.749 3.960 0.010 0.000 0.220 180 G C -0.107 174.788 174.900 -0.009 0.000 0.990 180 G CA -0.040 45.061 45.100 0.001 0.000 0.646 180 G HN 0.171 nan 8.290 nan 0.000 0.517 181 V N 2.340 122.212 119.914 -0.070 0.000 2.521 181 V HA 0.311 4.437 4.120 0.010 0.000 0.286 181 V C 1.377 177.414 176.094 -0.095 0.000 1.034 181 V CA -0.077 62.165 62.300 -0.097 0.000 1.045 181 V CB 1.017 32.684 31.823 -0.260 0.000 0.974 181 V HN 0.333 nan 8.190 nan 0.000 0.480 182 I N 7.070 127.643 120.570 0.005 0.000 2.648 182 I HA 0.247 4.423 4.170 0.010 0.000 0.284 182 I C 0.566 176.664 176.117 -0.032 0.000 1.153 182 I CA 0.340 61.652 61.300 0.019 0.000 1.426 182 I CB 0.109 38.153 38.000 0.074 0.000 1.381 182 I HN 0.567 nan 8.210 nan 0.000 0.571 183 R N 3.592 123.982 120.500 -0.183 0.000 2.836 183 R HA 0.481 4.827 4.340 0.010 0.000 0.269 183 R C -0.964 175.282 176.300 -0.090 0.000 1.010 183 R CA -0.976 55.002 56.100 -0.204 0.000 0.930 183 R CB 1.691 31.606 30.300 -0.642 0.000 1.218 183 R HN 0.543 nan 8.270 nan 0.000 0.473 184 S N 0.153 115.792 115.700 -0.102 0.000 2.508 184 S HA 0.149 4.625 4.470 0.010 0.000 0.284 184 S C 0.984 175.430 174.600 -0.257 0.000 1.192 184 S CA -0.506 57.385 58.200 -0.516 0.000 1.070 184 S CB 1.140 63.972 63.200 -0.614 0.000 1.004 184 S HN 0.638 nan 8.310 nan 0.000 0.493 185 K N 3.260 123.445 120.400 -0.358 0.000 2.147 185 K HA -0.083 4.243 4.320 0.010 0.000 0.205 185 K C 1.775 178.172 176.600 -0.338 0.000 1.049 185 K CA 1.156 57.271 56.287 -0.287 0.000 0.936 185 K CB -0.245 31.816 32.500 -0.731 0.000 0.722 185 K HN 0.635 nan 8.250 nan 0.000 0.446 186 L N 1.930 122.906 121.223 -0.412 0.000 2.042 186 L HA -0.196 4.150 4.340 0.010 0.000 0.210 186 L C 0.599 177.266 176.870 -0.338 0.000 1.076 186 L CA 2.163 56.787 54.840 -0.360 0.000 0.749 186 L CB -0.276 41.563 42.059 -0.366 0.000 0.893 186 L HN 0.540 nan 8.230 nan 0.000 0.432 187 N N -4.482 113.986 118.700 -0.387 0.000 2.110 187 N HA 0.072 4.818 4.740 0.010 0.000 0.230 187 N C -0.224 175.052 175.510 -0.390 0.000 1.353 187 N CA 0.390 53.121 53.050 -0.531 0.000 0.807 187 N CB -0.071 37.782 38.487 -1.058 0.000 1.244 187 N HN 0.156 nan 8.380 nan 0.000 0.504 188 D N -0.751 119.588 120.400 -0.102 0.000 3.077 188 D HA -0.186 4.460 4.640 0.010 0.000 0.217 188 D C -0.796 175.652 176.300 0.247 0.000 1.162 188 D CA 0.820 54.902 54.000 0.137 0.000 0.943 188 D CB -1.308 39.600 40.800 0.180 0.000 1.122 188 D HN 0.215 nan 8.370 nan 0.000 0.413 189 F N 0.920 120.902 119.950 0.053 0.000 2.444 189 F HA 0.523 5.053 4.527 0.004 0.000 0.331 189 F C 1.438 177.316 175.800 0.130 0.000 1.167 189 F CA -0.990 57.067 58.000 0.095 0.000 1.262 189 F CB 0.295 39.337 39.000 0.070 0.000 1.196 189 F HN -0.070 nan 8.300 nan 0.000 0.583 190 A N 2.240 125.286 122.820 0.376 0.000 2.248 190 A HA 0.684 5.010 4.320 0.010 0.000 0.316 190 A C -0.271 177.487 177.584 0.290 0.000 1.101 190 A CA -0.705 51.527 52.037 0.326 0.000 0.875 190 A CB 0.403 19.668 19.000 0.441 0.000 1.207 190 A HN 0.604 nan 8.150 nan 0.000 0.504 191 I N 1.119 121.840 120.570 0.251 0.000 2.474 191 I HA 0.191 4.367 4.170 0.010 0.000 0.287 191 I C -0.231 175.979 176.117 0.155 0.000 1.048 191 I CA 0.108 61.457 61.300 0.082 0.000 1.383 191 I CB 0.906 38.778 38.000 -0.213 0.000 1.412 191 I HN 0.638 nan 8.210 nan 0.000 0.531 192 D N 5.755 126.187 120.400 0.053 0.000 2.649 192 D HA 0.446 5.092 4.640 0.010 0.000 0.249 192 D C -0.811 175.511 176.300 0.037 0.000 1.112 192 D CA -0.504 53.557 54.000 0.102 0.000 0.850 192 D CB 2.257 43.062 40.800 0.008 0.000 1.399 192 D HN 0.592 nan 8.370 nan 0.000 0.503 193 A N 2.886 125.805 122.820 0.165 0.000 2.911 193 A HA 0.304 4.630 4.320 0.010 0.000 0.304 193 A C 0.930 178.594 177.584 0.133 0.000 1.144 193 A CA -0.370 51.748 52.037 0.134 0.000 0.988 193 A CB 0.149 19.308 19.000 0.265 0.000 1.141 193 A HN 0.413 nan 8.150 nan 0.000 0.552 194 S N -0.506 115.210 115.700 0.027 0.000 2.470 194 S HA 0.086 4.562 4.470 0.010 0.000 0.225 194 S C 0.777 175.461 174.600 0.139 0.000 1.006 194 S CA 0.539 58.743 58.200 0.007 0.000 0.934 194 S CB -0.117 62.983 63.200 -0.165 0.000 0.778 194 S HN 0.837 nan 8.310 nan 0.000 0.517 195 H N 0.033 119.136 119.070 0.054 0.000 3.065 195 H HA 0.319 4.882 4.556 0.012 0.000 0.279 195 H C 0.889 176.244 175.328 0.045 0.000 1.594 195 H CA -0.941 55.131 56.048 0.039 0.000 1.547 195 H CB 0.882 30.658 29.762 0.023 0.000 1.771 195 H HN 0.015 nan 8.280 nan 0.000 0.871 196 E N 0.315 120.614 120.200 0.165 0.000 2.118 196 E HA -0.157 4.198 4.350 0.010 0.000 0.195 196 E C 0.235 176.895 176.600 0.100 0.000 0.992 196 E CA 0.968 57.420 56.400 0.087 0.000 0.804 196 E CB 0.178 29.885 29.700 0.013 0.000 0.741 196 E HN 0.370 nan 8.360 nan 0.000 0.458 197 Q N 0.724 120.586 119.800 0.103 0.000 2.423 197 Q HA 0.330 4.676 4.340 0.010 0.000 0.278 197 Q C -0.056 176.002 176.000 0.097 0.000 1.097 197 Q CA -0.916 54.959 55.803 0.121 0.000 0.809 197 Q CB 1.172 29.948 28.738 0.064 0.000 1.391 197 Q HN 0.181 nan 8.270 nan 0.000 0.428 198 I N -0.963 119.645 120.570 0.064 0.000 2.754 198 I HA 0.353 4.529 4.170 0.010 0.000 0.285 198 I C -0.208 175.921 176.117 0.020 0.000 1.166 198 I CA -0.037 61.253 61.300 -0.016 0.000 1.417 198 I CB 0.422 38.333 38.000 -0.149 0.000 1.382 198 I HN 0.767 nan 8.210 nan 0.000 0.588 199 E N 2.952 123.158 120.200 0.011 0.000 2.454 199 E HA 0.439 4.795 4.350 0.010 0.000 0.279 199 E C -1.104 175.533 176.600 0.062 0.000 1.029 199 E CA -1.076 55.354 56.400 0.050 0.000 0.831 199 E CB 1.187 30.919 29.700 0.053 0.000 1.405 199 E HN 0.722 nan 8.360 nan 0.000 0.463 200 T N -0.357 114.267 114.554 0.117 0.000 2.904 200 T HA 0.471 4.827 4.350 0.010 0.000 0.290 200 T C -0.139 174.576 174.700 0.025 0.000 1.018 200 T CA -0.670 61.534 62.100 0.173 0.000 1.075 200 T CB 1.073 70.136 68.868 0.324 0.000 0.986 200 T HN 0.385 nan 8.240 nan 0.000 0.523 201 Q N 0.752 120.495 119.800 -0.096 0.000 2.527 201 Q HA 0.374 4.719 4.340 0.010 0.000 0.280 201 Q C -3.089 172.579 176.000 -0.554 0.000 0.977 201 Q CA -1.902 53.676 55.803 -0.375 0.000 0.837 201 Q CB 1.999 30.621 28.738 -0.194 0.000 1.454 201 Q HN 0.445 nan 8.270 nan 0.000 0.387 202 P HA 0.040 nan 4.420 nan 0.000 0.266 202 P C -0.442 176.811 177.300 -0.078 0.000 1.195 202 P CA -0.060 62.757 63.100 -0.472 0.000 0.768 202 P CB 0.188 31.680 31.700 -0.345 0.000 0.838 203 F N 3.510 123.462 119.950 0.003 0.000 2.529 203 F HA 0.208 4.757 4.527 0.036 0.000 0.365 203 F C 0.340 176.144 175.800 0.007 0.000 1.102 203 F CA 0.405 58.422 58.000 0.029 0.000 1.271 203 F CB 0.157 39.201 39.000 0.075 0.000 1.120 203 F HN 0.186 nan 8.300 nan 0.000 0.579 204 D N 8.053 127.765 120.400 -1.148 0.000 2.686 204 D HA 0.279 4.925 4.640 0.010 0.000 0.249 204 D C -2.111 173.539 176.300 -1.084 0.000 1.260 204 D CA -2.045 51.448 54.000 -0.846 0.000 0.910 204 D CB 2.215 42.777 40.800 -0.396 0.000 1.323 204 D HN 0.247 nan 8.370 nan 0.000 0.561 205 P HA -0.031 nan 4.420 nan 0.000 0.230 205 P C 0.230 177.411 177.300 -0.199 0.000 1.158 205 P CA 0.659 63.541 63.100 -0.363 0.000 0.769 205 P CB 0.390 32.061 31.700 -0.048 0.000 0.807 206 N N -0.800 117.773 118.700 -0.212 0.000 2.336 206 N HA -0.005 4.741 4.740 0.010 0.000 0.189 206 N C 0.506 175.941 175.510 -0.125 0.000 1.113 206 N CA -0.175 52.797 53.050 -0.129 0.000 0.858 206 N CB -0.070 38.355 38.487 -0.102 0.000 0.970 206 N HN -0.012 nan 8.380 nan 0.000 0.471 207 N N 1.221 119.818 118.700 -0.171 0.000 2.546 207 N HA 0.205 4.951 4.740 0.010 0.000 0.238 207 N C -2.122 173.328 175.510 -0.101 0.000 0.984 207 N CA -2.126 50.850 53.050 -0.124 0.000 0.935 207 N CB 1.438 39.844 38.487 -0.134 0.000 1.122 207 N HN -0.113 nan 8.380 nan 0.000 0.510 208 P HA -0.089 nan 4.420 nan 0.000 0.218 208 P C 0.215 177.449 177.300 -0.111 0.000 1.146 208 P CA 1.355 64.397 63.100 -0.096 0.000 0.813 208 P CB 0.343 31.997 31.700 -0.077 0.000 0.778 209 K N -0.933 119.459 120.400 -0.013 0.000 2.458 209 K HA 0.120 4.446 4.320 0.010 0.000 0.194 209 K C 1.333 178.111 176.600 0.296 0.000 1.024 209 K CA 0.267 56.631 56.287 0.129 0.000 1.108 209 K CB 0.120 32.714 32.500 0.158 0.000 0.846 209 K HN 0.115 nan 8.250 nan 0.000 0.518 210 R N -0.154 120.431 120.500 0.142 0.000 2.509 210 R HA 0.235 4.581 4.340 0.010 0.000 0.297 210 R C -0.271 176.226 176.300 0.329 0.000 0.951 210 R CA -0.128 56.138 56.100 0.275 0.000 1.103 210 R CB 1.329 31.699 30.300 0.116 0.000 1.283 210 R HN -0.064 nan 8.270 nan 0.000 0.534 211 A N 0.979 123.810 122.820 0.019 0.000 2.412 211 A HA 0.422 4.748 4.320 0.010 0.000 0.334 211 A C -1.462 175.879 177.584 -0.405 0.000 1.419 211 A CA -0.430 51.609 52.037 0.002 0.000 0.930 211 A CB -0.064 18.946 19.000 0.017 0.000 1.149 211 A HN 0.219 nan 8.150 nan 0.000 0.515 212 W N 2.473 123.794 121.300 0.034 0.000 2.632 212 W HA 0.672 5.337 4.660 0.008 0.000 0.328 212 W C -0.001 176.497 176.519 -0.036 0.000 1.044 212 W CA -0.579 56.754 57.345 -0.020 0.000 1.225 212 W CB 1.400 30.824 29.460 -0.060 0.000 1.396 212 W HN 0.664 nan 8.180 nan 0.000 0.499 213 I N -0.492 120.143 120.570 0.108 0.000 3.002 213 I HA 0.801 4.977 4.170 0.010 0.000 0.310 213 I C -1.007 175.140 176.117 0.050 0.000 1.087 213 I CA -1.528 59.804 61.300 0.054 0.000 1.017 213 I CB 1.672 39.672 38.000 0.000 0.000 1.226 213 I HN -0.006 nan 8.210 nan 0.000 0.443 214 V N 2.420 122.343 119.914 0.015 0.000 2.432 214 V HA 0.370 4.496 4.120 0.010 0.000 0.275 214 V C 0.205 176.289 176.094 -0.018 0.000 1.043 214 V CA 0.009 62.298 62.300 -0.017 0.000 0.925 214 V CB 1.037 32.810 31.823 -0.084 0.000 0.985 214 V HN 0.760 nan 8.190 nan 0.000 0.466 215 S N 3.738 119.435 115.700 -0.005 0.000 2.389 215 S HA 0.598 5.074 4.470 0.010 0.000 0.201 215 S C 0.464 175.062 174.600 -0.003 0.000 1.422 215 S CA 0.449 58.645 58.200 -0.008 0.000 1.216 215 S CB 0.064 63.262 63.200 -0.004 0.000 1.130 215 S HN 1.573 nan 8.310 nan 0.000 0.465 216 G N 4.535 113.327 108.800 -0.014 0.000 2.557 216 G HA2 -0.304 3.662 3.960 0.010 0.000 0.292 216 G HA3 -0.304 3.662 3.960 0.010 0.000 0.292 216 G C 0.441 175.345 174.900 0.007 0.000 1.162 216 G CA 0.353 45.448 45.100 -0.009 0.000 0.964 216 G HN 0.610 nan 8.290 nan 0.000 0.541 217 N N 2.259 120.968 118.700 0.015 0.000 2.322 217 N HA 0.177 4.923 4.740 0.010 0.000 0.194 217 N C 0.730 176.292 175.510 0.086 0.000 1.126 217 N CA 1.368 54.438 53.050 0.034 0.000 0.845 217 N CB 0.535 39.021 38.487 -0.002 0.000 0.976 217 N HN 1.033 nan 8.380 nan 0.000 0.475 218 T N -1.820 112.786 114.554 0.088 0.000 2.876 218 T HA 0.468 4.824 4.350 0.010 0.000 0.289 218 T C -0.478 174.290 174.700 0.113 0.000 1.014 218 T CA -0.740 61.441 62.100 0.136 0.000 0.986 218 T CB 1.799 70.703 68.868 0.061 0.000 1.021 218 T HN -0.210 nan 8.240 nan 0.000 0.458 219 I N 3.040 123.683 120.570 0.122 0.000 2.287 219 I HA 0.510 4.686 4.170 0.010 0.000 0.290 219 I C 0.773 177.016 176.117 0.209 0.000 1.069 219 I CA -0.732 60.595 61.300 0.045 0.000 1.237 219 I CB -0.212 37.661 38.000 -0.211 0.000 1.418 219 I HN 0.957 nan 8.210 nan 0.000 0.481 220 A N 6.218 129.155 122.820 0.194 0.000 2.312 220 A HA 0.459 4.785 4.320 0.010 0.000 0.328 220 A C 0.137 177.736 177.584 0.024 0.000 1.158 220 A CA -0.612 51.526 52.037 0.168 0.000 0.821 220 A CB 0.916 19.938 19.000 0.036 0.000 1.170 220 A HN 0.695 nan 8.150 nan 0.000 0.490 221 Q N 1.287 120.908 119.800 -0.298 0.000 2.297 221 Q HA 0.171 4.517 4.340 0.010 0.000 0.267 221 Q C 0.691 176.415 176.000 -0.461 0.000 1.006 221 Q CA -0.388 54.838 55.803 -0.962 0.000 0.896 221 Q CB 0.550 28.707 28.738 -0.969 0.000 1.186 221 Q HN 0.775 nan 8.270 nan 0.000 0.392 222 L N 4.096 125.061 121.223 -0.429 0.000 2.043 222 L HA -0.222 4.124 4.340 0.010 0.000 0.212 222 L C 1.886 178.648 176.870 -0.179 0.000 1.075 222 L CA 2.721 57.427 54.840 -0.224 0.000 0.752 222 L CB -0.534 41.425 42.059 -0.167 0.000 0.891 222 L HN 0.825 nan 8.230 nan 0.000 0.432 223 S N -2.379 113.194 115.700 -0.212 0.000 2.593 223 S HA 0.076 4.552 4.470 0.010 0.000 0.217 223 S C 0.403 174.928 174.600 -0.124 0.000 0.966 223 S CA 0.237 58.351 58.200 -0.142 0.000 0.914 223 S CB -0.235 62.886 63.200 -0.130 0.000 0.776 223 S HN 0.581 nan 8.310 nan 0.000 0.523 224 D N 0.309 120.618 120.400 -0.151 0.000 2.474 224 D HA 0.262 4.908 4.640 0.010 0.000 0.234 224 D C 0.566 176.806 176.300 -0.100 0.000 1.323 224 D CA -0.358 53.580 54.000 -0.103 0.000 0.915 224 D CB 0.571 41.322 40.800 -0.082 0.000 1.487 224 D HN -0.198 nan 8.370 nan 0.000 0.524 225 R N 1.059 121.512 120.500 -0.078 0.000 2.249 225 R HA -0.041 4.305 4.340 0.010 0.000 0.230 225 R C 0.640 176.915 176.300 -0.042 0.000 1.121 225 R CA 0.630 56.695 56.100 -0.058 0.000 0.997 225 R CB -0.129 30.143 30.300 -0.047 0.000 0.867 225 R HN 0.439 nan 8.270 nan 0.000 0.465 226 D N 0.316 120.692 120.400 -0.040 0.000 2.347 226 D HA -0.056 4.590 4.640 0.010 0.000 0.215 226 D C -0.063 176.220 176.300 -0.028 0.000 0.976 226 D CA 0.500 54.476 54.000 -0.039 0.000 0.884 226 D CB -0.114 40.666 40.800 -0.033 0.000 0.915 226 D HN 0.056 nan 8.370 nan 0.000 0.526 227 N N 0.509 119.208 118.700 -0.002 0.000 2.469 227 N HA 0.225 4.971 4.740 0.010 0.000 0.253 227 N C -0.821 174.774 175.510 0.141 0.000 0.970 227 N CA -0.467 52.622 53.050 0.065 0.000 0.940 227 N CB 1.145 39.686 38.487 0.091 0.000 1.128 227 N HN -0.209 nan 8.380 nan 0.000 0.503 228 V N 1.190 121.150 119.914 0.075 0.000 3.074 228 V HA 0.633 4.759 4.120 0.010 0.000 0.314 228 V C -0.100 175.959 176.094 -0.058 0.000 1.117 228 V CA -1.091 61.270 62.300 0.103 0.000 1.014 228 V CB 1.370 33.181 31.823 -0.020 0.000 1.057 228 V HN 0.350 nan 8.190 nan 0.000 0.438 229 L N 1.964 123.155 121.223 -0.054 0.000 2.436 229 L HA 0.791 5.137 4.340 0.010 0.000 0.265 229 L C 0.735 177.553 176.870 -0.087 0.000 1.168 229 L CA 0.420 55.164 54.840 -0.160 0.000 0.815 229 L CB 1.011 42.899 42.059 -0.285 0.000 1.109 229 L HN 1.053 nan 8.230 nan 0.000 0.462 230 G N 0.964 109.711 108.800 -0.087 0.000 2.746 230 G HA2 0.510 4.476 3.960 0.010 0.000 0.297 230 G HA3 0.510 4.476 3.960 0.010 0.000 0.297 230 G C -1.382 173.689 174.900 0.286 0.000 1.426 230 G CA -0.431 44.636 45.100 -0.055 0.000 0.989 230 G HN 0.276 nan 8.290 nan 0.000 0.520 231 V N 2.123 122.161 119.914 0.207 0.000 2.583 231 V HA 0.432 4.558 4.120 0.010 0.000 0.287 231 V C 0.144 176.288 176.094 0.084 0.000 1.051 231 V CA -0.117 62.265 62.300 0.137 0.000 1.010 231 V CB 1.176 33.044 31.823 0.075 0.000 0.988 231 V HN 0.551 nan 8.190 nan 0.000 0.478 232 I N 4.882 125.388 120.570 -0.106 0.000 2.468 232 I HA 0.347 4.523 4.170 0.010 0.000 0.284 232 I C 0.275 176.259 176.117 -0.222 0.000 1.038 232 I CA -0.642 60.523 61.300 -0.225 0.000 1.083 232 I CB 1.488 39.207 38.000 -0.469 0.000 1.223 232 I HN 0.560 nan 8.210 nan 0.000 0.443 233 K N 2.840 123.197 120.400 -0.072 0.000 2.397 233 K HA 0.105 4.431 4.320 0.010 0.000 0.265 233 K C 0.445 177.069 176.600 0.040 0.000 0.982 233 K CA 0.127 56.409 56.287 -0.008 0.000 0.931 233 K CB 0.683 33.185 32.500 0.003 0.000 0.943 233 K HN 0.540 nan 8.250 nan 0.000 0.501 234 S N 0.361 116.112 115.700 0.084 0.000 2.603 234 S HA 0.034 4.510 4.470 0.010 0.000 0.268 234 S C 0.137 174.781 174.600 0.074 0.000 1.317 234 S CA -0.522 57.751 58.200 0.121 0.000 1.012 234 S CB 0.654 63.924 63.200 0.117 0.000 0.926 234 S HN 0.460 nan 8.310 nan 0.000 0.539 235 D N 1.619 122.062 120.400 0.071 0.000 2.379 235 D HA 0.198 4.844 4.640 0.010 0.000 0.208 235 D C 0.643 176.964 176.300 0.034 0.000 1.065 235 D CA 0.476 54.501 54.000 0.042 0.000 0.848 235 D CB 0.317 41.138 40.800 0.035 0.000 0.949 235 D HN 0.563 nan 8.370 nan 0.000 0.509 236 K N -0.386 120.039 120.400 0.043 0.000 2.373 236 K HA 0.320 4.646 4.320 0.010 0.000 0.202 236 K C 0.812 177.436 176.600 0.039 0.000 1.025 236 K CA 0.188 56.497 56.287 0.035 0.000 1.115 236 K CB 1.558 34.079 32.500 0.034 0.000 0.858 236 K HN -0.008 nan 8.250 nan 0.000 0.525 237 G N 1.391 110.217 108.800 0.043 0.000 2.137 237 G HA2 -0.283 3.683 3.960 0.010 0.000 0.237 237 G HA3 -0.283 3.683 3.960 0.010 0.000 0.237 237 G C 0.174 175.109 174.900 0.058 0.000 1.002 237 G CA 0.206 45.331 45.100 0.041 0.000 0.702 237 G HN 0.475 nan 8.290 nan 0.000 0.515 238 A N -0.438 122.428 122.820 0.077 0.000 2.326 238 A HA 0.916 5.242 4.320 0.010 0.000 0.303 238 A C 0.913 178.574 177.584 0.129 0.000 1.164 238 A CA 0.537 52.638 52.037 0.106 0.000 0.929 238 A CB 0.607 19.669 19.000 0.105 0.000 1.363 238 A HN 1.063 nan 8.150 nan 0.000 0.498 239 S N -0.087 115.723 115.700 0.183 0.000 2.572 239 S HA 0.448 4.924 4.470 0.010 0.000 0.279 239 S C 0.609 175.322 174.600 0.188 0.000 1.341 239 S CA 0.023 58.350 58.200 0.212 0.000 1.043 239 S CB 0.731 64.136 63.200 0.342 0.000 0.887 239 S HN 1.166 nan 8.310 nan 0.000 0.516 240 A N 2.991 125.906 122.820 0.157 0.000 2.425 240 A HA 0.394 4.720 4.320 0.010 0.000 0.242 240 A C 0.466 178.154 177.584 0.173 0.000 1.077 240 A CA -0.313 51.800 52.037 0.126 0.000 0.781 240 A CB -0.062 18.978 19.000 0.066 0.000 1.020 240 A HN 0.974 nan 8.150 nan 0.000 0.494 241 H N -0.166 118.966 119.070 0.104 0.000 2.915 241 H HA 0.771 5.333 4.556 0.009 0.000 0.298 241 H C -1.179 174.219 175.328 0.116 0.000 1.516 241 H CA -1.144 54.964 56.048 0.100 0.000 1.480 241 H CB 0.992 30.801 29.762 0.079 0.000 1.847 241 H HN 0.411 nan 8.280 nan 0.000 0.806 242 I N 0.508 121.192 120.570 0.190 0.000 2.647 242 I HA 0.315 4.491 4.170 0.010 0.000 0.295 242 I C -0.399 175.843 176.117 0.207 0.000 1.078 242 I CA -0.442 60.933 61.300 0.125 0.000 1.048 242 I CB 1.618 39.646 38.000 0.046 0.000 1.239 242 I HN 0.631 nan 8.210 nan 0.000 0.421 243 C N 2.911 122.371 119.300 0.268 0.000 3.154 243 C HA 0.898 5.364 4.460 0.010 0.000 0.312 243 C C 0.125 175.316 174.990 0.335 0.000 1.349 243 C CA -0.579 58.632 59.018 0.321 0.000 1.518 243 C CB 2.011 29.985 27.740 0.389 0.000 1.934 243 C HN 0.883 nan 8.230 nan 0.000 0.462 244 A N 0.665 123.673 122.820 0.314 0.000 2.331 244 A HA 0.938 5.263 4.320 0.010 0.000 0.320 244 A C -1.148 176.717 177.584 0.469 0.000 1.138 244 A CA -0.305 51.880 52.037 0.246 0.000 0.790 244 A CB 0.593 19.725 19.000 0.221 0.000 1.206 244 A HN 1.281 nan 8.150 nan 0.000 0.470 245 W N 1.961 123.347 121.300 0.144 0.000 2.937 245 W HA 0.595 5.263 4.660 0.012 0.000 0.360 245 W C -0.652 175.941 176.519 0.123 0.000 1.215 245 W CA -0.949 56.477 57.345 0.136 0.000 1.183 245 W CB 0.579 30.118 29.460 0.133 0.000 1.458 245 W HN 0.709 nan 8.180 nan 0.000 0.574 246 K N 1.766 122.335 120.400 0.281 0.000 2.561 246 K HA -0.087 4.239 4.320 0.010 0.000 0.280 246 K C 0.264 176.741 176.600 -0.206 0.000 0.975 246 K CA 0.049 56.356 56.287 0.034 0.000 1.024 246 K CB 0.662 33.200 32.500 0.063 0.000 0.883 246 K HN 0.606 nan 8.250 nan 0.000 0.496 247 Q N 3.264 122.912 119.800 -0.252 0.000 2.255 247 Q HA -0.077 4.269 4.340 0.010 0.000 0.280 247 Q C -0.703 175.109 176.000 -0.314 0.000 1.068 247 Q CA 0.901 56.553 55.803 -0.252 0.000 0.911 247 Q CB 0.454 29.096 28.738 -0.160 0.000 1.157 247 Q HN 0.617 nan 8.270 nan 0.000 0.380 248 H N 3.585 122.646 119.070 -0.016 0.000 2.567 248 H HA 0.220 4.782 4.556 0.010 0.000 0.267 248 H C 0.862 176.211 175.328 0.035 0.000 1.148 248 H CA 0.349 56.436 56.048 0.065 0.000 1.031 248 H CB 0.889 30.763 29.762 0.186 0.000 1.691 248 H HN 0.978 nan 8.280 nan 0.000 0.588 249 G N 0.959 109.794 108.800 0.059 0.000 2.205 249 G HA2 -0.299 3.667 3.960 0.010 0.000 0.269 249 G HA3 -0.299 3.667 3.960 0.010 0.000 0.269 249 G C 0.931 175.848 174.900 0.028 0.000 0.977 249 G CA 0.509 45.628 45.100 0.031 0.000 0.652 249 G HN 0.655 nan 8.290 nan 0.000 0.539 250 G N 0.011 108.844 108.800 0.055 0.000 2.572 250 G HA2 0.572 4.538 3.960 0.010 0.000 0.261 250 G HA3 0.572 4.538 3.960 0.010 0.000 0.261 250 G C -0.369 174.514 174.900 -0.029 0.000 1.197 250 G CA -0.203 44.917 45.100 0.033 0.000 0.870 250 G HN 0.151 nan 8.290 nan 0.000 0.548 251 P HA -0.096 nan 4.420 nan 0.000 0.229 251 P C 1.190 178.386 177.300 -0.172 0.000 1.160 251 P CA 0.666 63.702 63.100 -0.107 0.000 0.777 251 P CB 0.132 31.785 31.700 -0.079 0.000 0.814 252 N N 0.759 119.401 118.700 -0.096 0.000 2.364 252 N HA -0.181 4.565 4.740 0.010 0.000 0.183 252 N C 1.235 176.620 175.510 -0.208 0.000 1.022 252 N CA 1.119 54.117 53.050 -0.087 0.000 0.883 252 N CB -1.041 37.499 38.487 0.089 0.000 0.965 252 N HN 0.309 nan 8.380 nan 0.000 0.438 253 Q N -0.494 119.168 119.800 -0.231 0.000 2.188 253 Q HA 0.255 4.601 4.340 0.010 0.000 0.212 253 Q C -0.531 175.282 176.000 -0.313 0.000 0.846 253 Q CA -0.084 55.545 55.803 -0.290 0.000 0.989 253 Q CB 0.648 29.213 28.738 -0.288 0.000 1.114 253 Q HN 0.320 nan 8.270 nan 0.000 0.488 254 K N 0.442 120.548 120.400 -0.489 0.000 2.259 254 K HA 0.541 4.867 4.320 0.010 0.000 0.252 254 K C -1.066 175.123 176.600 -0.685 0.000 0.936 254 K CA -0.420 55.642 56.287 -0.374 0.000 0.810 254 K CB 1.521 33.900 32.500 -0.202 0.000 1.143 254 K HN -0.139 nan 8.250 nan 0.000 0.427 255 F N 1.367 121.294 119.950 -0.037 0.000 2.603 255 F HA 0.541 5.076 4.527 0.013 0.000 0.317 255 F C -0.178 175.612 175.800 -0.017 0.000 1.066 255 F CA -0.934 57.051 58.000 -0.025 0.000 0.941 255 F CB 1.429 40.407 39.000 -0.036 0.000 1.291 255 F HN 0.185 nan 8.300 nan 0.000 0.472 256 I N 3.470 124.161 120.570 0.202 0.000 2.436 256 I HA 0.326 4.501 4.170 0.010 0.000 0.289 256 I C -0.971 175.224 176.117 0.129 0.000 1.010 256 I CA -0.740 60.628 61.300 0.113 0.000 1.098 256 I CB 1.511 39.557 38.000 0.077 0.000 1.266 256 I HN 0.261 nan 8.210 nan 0.000 0.434 257 I N 5.741 126.344 120.570 0.055 0.000 2.416 257 I HA 0.212 4.388 4.170 0.010 0.000 0.288 257 I C 0.253 176.424 176.117 0.090 0.000 1.051 257 I CA 0.106 61.414 61.300 0.014 0.000 1.375 257 I CB 0.890 38.751 38.000 -0.232 0.000 1.407 257 I HN 0.663 nan 8.210 nan 0.000 0.516 258 E N 4.824 125.167 120.200 0.237 0.000 2.220 258 E HA 0.303 4.659 4.350 0.010 0.000 0.256 258 E C -0.658 176.174 176.600 0.385 0.000 0.881 258 E CA -0.436 56.118 56.400 0.256 0.000 0.766 258 E CB 1.220 31.057 29.700 0.229 0.000 1.187 258 E HN 0.591 nan 8.360 nan 0.000 0.419 259 S N 2.783 118.648 115.700 0.274 0.000 2.550 259 S HA -0.112 4.364 4.470 0.010 0.000 0.285 259 S C 0.476 175.299 174.600 0.372 0.000 1.326 259 S CA 0.175 58.551 58.200 0.292 0.000 1.037 259 S CB 0.632 63.941 63.200 0.181 0.000 0.838 259 S HN 0.630 nan 8.310 nan 0.000 0.519 260 E N 0.000 120.401 120.200 0.334 0.000 2.725 260 E HA 0.000 4.356 4.350 0.010 0.000 0.291 260 E CA 0.000 56.599 56.400 0.332 0.000 0.976 260 E CB 0.000 29.828 29.700 0.213 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440