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 2ntz_1_A DATA FIRST_RESID 144 DATA SEQUENCE QTALQHSIRE IGLRLXRXKN DGXSQKDIAA KEGLSQAKVT RALQAASAPE DATA SEQUENCE ELVALFPVQS ELTFSDYKTL CAVGDEXGNX XLEFDQLIQN ISPEINDILS DATA SEQUENCE IEEXAEDEVK NKILRLITKE ASLLTDKXXX XKSVVTELWK FEDKDRFARK DATA SEQUENCE RVKGRAFSYE FNRLSKELQE ELDRXIGHIL RKSLDKKPK 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 144 Q HA 0.000 nan 4.340 nan 0.000 0.214 144 Q C 0.000 176.001 176.000 0.001 0.000 1.003 144 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 144 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 145 T N 1.023 115.578 114.554 0.001 0.000 2.952 145 T HA 0.919 5.269 4.350 0.000 0.000 0.305 145 T C -1.516 173.185 174.700 0.002 0.000 1.064 145 T CA -0.426 61.675 62.100 0.001 0.000 1.008 145 T CB 1.744 70.612 68.868 0.000 0.000 1.078 145 T HN 0.799 nan 8.240 nan 0.000 0.459 146 A N 2.456 125.277 122.820 0.002 0.000 2.594 146 A HA 0.689 5.009 4.320 0.000 0.000 0.301 146 A C -1.463 176.124 177.584 0.005 0.000 1.022 146 A CA -0.751 51.288 52.037 0.003 0.000 0.738 146 A CB 0.469 19.471 19.000 0.003 0.000 1.263 146 A HN 1.379 nan 8.150 nan 0.000 0.409 147 L N -1.264 119.963 121.223 0.007 0.000 0.674 147 L HA 0.290 4.630 4.340 0.000 0.000 0.368 147 L C 0.231 177.111 176.870 0.017 0.000 1.003 147 L CA 1.527 56.374 54.840 0.013 0.000 1.214 147 L CB -0.685 41.382 42.059 0.014 0.000 0.502 147 L HN 2.304 nan 8.230 nan 0.000 0.301 148 Q N 2.397 122.213 119.800 0.027 0.000 3.134 148 Q HA 0.802 5.142 4.340 0.000 0.000 0.212 148 Q C 0.605 176.669 176.000 0.107 0.000 1.140 148 Q CA 1.224 57.047 55.803 0.034 0.000 0.488 148 Q CB 0.173 28.919 28.738 0.013 0.000 4.910 148 Q HN 1.849 nan 8.270 nan 0.000 0.305 149 H N -1.971 117.093 119.070 -0.011 0.000 1.803 149 H HA -0.020 4.536 4.556 0.000 0.000 0.115 149 H C -0.182 175.139 175.328 -0.012 0.000 0.805 149 H CA 0.764 56.804 56.048 -0.014 0.000 0.415 149 H CB -1.272 28.485 29.762 -0.009 0.000 0.323 149 H HN 1.014 nan 8.280 nan 0.000 0.211 150 S N 1.494 117.106 115.700 -0.147 0.000 2.515 150 S HA 0.155 4.625 4.470 0.000 0.000 0.285 150 S C 1.804 176.404 174.600 -0.001 0.000 1.265 150 S CA 0.021 58.144 58.200 -0.129 0.000 1.079 150 S CB 0.848 64.000 63.200 -0.079 0.000 0.877 150 S HN 0.445 nan 8.310 nan 0.000 0.493 151 I N 3.296 123.888 120.570 0.037 0.000 2.208 151 I HA -0.182 3.988 4.170 0.000 0.000 0.245 151 I C 2.513 178.576 176.117 -0.090 0.000 1.097 151 I CA 1.595 62.891 61.300 -0.006 0.000 1.363 151 I CB -0.417 37.564 38.000 -0.033 0.000 1.051 151 I HN 0.891 nan 8.210 nan 0.000 0.413 152 R N 0.330 120.719 120.500 -0.186 0.000 2.133 152 R HA -0.275 4.065 4.340 0.000 0.000 0.247 152 R C 2.366 178.633 176.300 -0.056 0.000 1.151 152 R CA 2.108 58.106 56.100 -0.171 0.000 0.971 152 R CB -0.400 29.832 30.300 -0.113 0.000 0.866 152 R HN 0.662 nan 8.270 nan 0.000 0.447 153 E N 0.436 120.618 120.200 -0.029 0.000 2.028 153 E HA -0.195 4.155 4.350 0.000 0.000 0.191 153 E C 2.017 178.611 176.600 -0.010 0.000 0.988 153 E CA 1.571 57.964 56.400 -0.011 0.000 0.799 153 E CB -0.141 29.554 29.700 -0.008 0.000 0.755 153 E HN 0.379 nan 8.360 nan 0.000 0.447 154 I N 1.121 121.686 120.570 -0.008 0.000 2.147 154 I HA -0.356 3.815 4.170 0.000 0.000 0.245 154 I C 2.504 178.616 176.117 -0.008 0.000 1.059 154 I CA 1.450 62.747 61.300 -0.004 0.000 1.320 154 I CB -1.163 36.836 38.000 -0.003 0.000 1.021 154 I HN 0.314 nan 8.210 nan 0.000 0.415 155 G N 1.809 110.599 108.800 -0.016 0.000 2.721 155 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 155 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 155 G C 1.558 176.456 174.900 -0.004 0.000 1.265 155 G CA 1.026 46.119 45.100 -0.011 0.000 0.796 155 G HN 0.350 nan 8.290 nan 0.000 0.620 156 L N 1.165 122.386 121.223 -0.002 0.000 2.077 156 L HA -0.286 4.054 4.340 0.000 0.000 0.231 156 L C 2.670 179.541 176.870 0.002 0.000 1.100 156 L CA 3.201 58.042 54.840 0.002 0.000 0.819 156 L CB -1.012 41.049 42.059 0.002 0.000 0.913 156 L HN 0.484 nan 8.230 nan 0.000 0.446 157 R N -0.366 120.134 120.500 0.001 0.000 2.082 157 R HA -0.132 4.208 4.340 0.000 0.000 0.234 157 R C 1.521 177.822 176.300 0.001 0.000 1.136 157 R CA 0.968 57.069 56.100 0.001 0.000 0.935 157 R CB -0.348 29.952 30.300 0.001 0.000 0.842 157 R HN 0.439 nan 8.270 nan 0.000 0.430 163 N N 1.586 120.289 118.700 0.006 0.000 2.331 163 N HA -0.087 4.653 4.740 0.000 0.000 0.180 163 N C 0.437 175.950 175.510 0.005 0.000 1.019 163 N CA 1.780 54.833 53.050 0.006 0.000 0.881 163 N CB 0.071 38.563 38.487 0.007 0.000 0.972 163 N HN 0.160 nan 8.380 nan 0.000 0.435 164 D N 0.176 120.579 120.400 0.004 0.000 2.344 164 D HA 0.234 4.874 4.640 0.000 0.000 0.242 164 D C 0.640 176.942 176.300 0.003 0.000 1.159 164 D CA 0.779 54.782 54.000 0.004 0.000 0.859 164 D CB -0.468 40.334 40.800 0.003 0.000 0.925 164 D HN 0.459 nan 8.370 nan 0.000 0.510 168 Q N 2.486 122.287 119.800 0.001 0.000 2.181 168 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 168 Q C 1.876 177.874 176.000 -0.003 0.000 0.980 168 Q CA 1.474 57.276 55.803 -0.000 0.000 0.862 168 Q CB -0.164 28.575 28.738 0.001 0.000 0.905 168 Q HN 0.709 nan 8.270 nan 0.000 0.429 169 K N 0.906 121.305 120.400 -0.003 0.000 2.063 169 K HA -0.217 4.103 4.320 0.000 0.000 0.208 169 K C 1.187 177.783 176.600 -0.006 0.000 1.048 169 K CA 1.679 57.963 56.287 -0.005 0.000 0.928 169 K CB 0.080 32.577 32.500 -0.004 0.000 0.713 169 K HN 0.199 nan 8.250 nan 0.000 0.442 170 D N 0.878 121.276 120.400 -0.004 0.000 2.084 170 D HA -0.153 4.487 4.640 0.000 0.000 0.196 170 D C 2.110 178.407 176.300 -0.005 0.000 0.985 170 D CA 1.191 55.189 54.000 -0.004 0.000 0.826 170 D CB -0.260 40.538 40.800 -0.003 0.000 0.978 170 D HN 0.286 nan 8.370 nan 0.000 0.456 171 I N 1.756 122.324 120.570 -0.004 0.000 2.118 171 I HA -0.288 3.882 4.170 0.000 0.000 0.241 171 I C 2.419 178.531 176.117 -0.008 0.000 1.070 171 I CA 1.182 62.479 61.300 -0.005 0.000 1.327 171 I CB -0.334 37.664 38.000 -0.004 0.000 1.034 171 I HN -0.084 nan 8.210 nan 0.000 0.405 172 A N 0.144 122.958 122.820 -0.009 0.000 2.245 172 A HA -0.084 4.236 4.320 0.000 0.000 0.217 172 A C 2.138 179.715 177.584 -0.013 0.000 1.171 172 A CA 1.947 53.976 52.037 -0.013 0.000 0.688 172 A CB -0.564 18.427 19.000 -0.015 0.000 0.781 172 A HN 0.545 nan 8.150 nan 0.000 0.479 173 A N -0.737 122.077 122.820 -0.010 0.000 2.011 173 A HA 0.287 4.607 4.320 0.000 0.000 0.204 173 A C 1.813 179.392 177.584 -0.008 0.000 1.520 173 A CA 1.067 53.099 52.037 -0.010 0.000 0.819 173 A CB -0.319 18.676 19.000 -0.008 0.000 1.087 173 A HN 0.344 nan 8.150 nan 0.000 0.526 174 K N 0.294 120.690 120.400 -0.007 0.000 2.049 174 K HA -0.254 4.066 4.320 0.000 0.000 0.219 174 K C 1.523 178.120 176.600 -0.006 0.000 1.056 174 K CA 2.326 58.610 56.287 -0.005 0.000 0.946 174 K CB -0.096 32.402 32.500 -0.004 0.000 0.723 174 K HN 0.399 nan 8.250 nan 0.000 0.453 175 E N -1.303 118.892 120.200 -0.007 0.000 2.385 175 E HA 0.071 4.421 4.350 0.000 0.000 0.194 175 E C 0.807 177.401 176.600 -0.010 0.000 1.013 175 E CA 0.895 57.290 56.400 -0.008 0.000 0.866 175 E CB 0.435 30.131 29.700 -0.007 0.000 0.832 175 E HN 0.584 nan 8.360 nan 0.000 0.500 176 G N 1.407 110.200 108.800 -0.012 0.000 2.303 176 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 176 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 176 G C -0.180 174.709 174.900 -0.019 0.000 1.106 176 G CA 0.314 45.405 45.100 -0.014 0.000 0.900 176 G HN 0.122 nan 8.290 nan 0.000 0.495 177 L N -0.485 120.725 121.223 -0.020 0.000 2.257 177 L HA 0.833 5.173 4.340 0.000 0.000 0.257 177 L C 0.866 177.719 176.870 -0.028 0.000 1.033 177 L CA -0.844 53.980 54.840 -0.027 0.000 0.835 177 L CB 1.985 44.027 42.059 -0.028 0.000 1.398 177 L HN 0.327 nan 8.230 nan 0.000 0.429 178 S N -0.064 115.615 115.700 -0.036 0.000 2.448 178 S HA 0.143 4.613 4.470 0.000 0.000 0.279 178 S C 0.777 175.355 174.600 -0.037 0.000 1.195 178 S CA -0.378 57.800 58.200 -0.037 0.000 1.051 178 S CB 0.840 64.013 63.200 -0.046 0.000 0.948 178 S HN 0.698 nan 8.310 nan 0.000 0.493 179 Q N 3.382 123.165 119.800 -0.028 0.000 2.231 179 Q HA -0.331 4.009 4.340 0.000 0.000 0.217 179 Q C 2.316 178.300 176.000 -0.028 0.000 1.013 179 Q CA 2.280 58.069 55.803 -0.023 0.000 0.917 179 Q CB -0.744 27.983 28.738 -0.018 0.000 0.968 179 Q HN 0.988 nan 8.270 nan 0.000 0.414 180 A N 1.318 124.114 122.820 -0.039 0.000 1.836 180 A HA -0.295 4.026 4.320 0.000 0.000 0.215 180 A C 1.980 179.524 177.584 -0.067 0.000 1.214 180 A CA 1.931 53.937 52.037 -0.053 0.000 0.636 180 A CB -0.787 18.171 19.000 -0.069 0.000 0.847 180 A HN 0.308 nan 8.150 nan 0.000 0.451 181 K N -0.637 119.710 120.400 -0.089 0.000 2.052 181 K HA -0.190 4.130 4.320 0.000 0.000 0.215 181 K C 1.796 178.362 176.600 -0.057 0.000 1.053 181 K CA 2.086 58.311 56.287 -0.103 0.000 0.934 181 K CB -0.513 31.929 32.500 -0.097 0.000 0.717 181 K HN 0.239 nan 8.250 nan 0.000 0.450 182 V N 0.575 120.466 119.914 -0.038 0.000 2.527 182 V HA -0.286 3.834 4.120 0.000 0.000 0.255 182 V C 2.221 178.312 176.094 -0.004 0.000 1.081 182 V CA 2.294 64.582 62.300 -0.019 0.000 1.092 182 V CB -0.659 31.155 31.823 -0.015 0.000 0.673 182 V HN 0.500 nan 8.190 nan 0.000 0.470 183 T N -1.248 113.305 114.554 -0.003 0.000 2.939 183 T HA -0.051 4.300 4.350 0.000 0.000 0.254 183 T C 2.104 176.842 174.700 0.063 0.000 1.041 183 T CA 0.878 62.993 62.100 0.024 0.000 1.142 183 T CB -0.020 68.862 68.868 0.025 0.000 0.874 183 T HN 0.359 nan 8.240 nan 0.000 0.452 184 R N 1.042 121.566 120.500 0.040 0.000 2.096 184 R HA -0.049 4.292 4.340 0.000 0.000 0.240 184 R C 2.477 178.893 176.300 0.193 0.000 1.139 184 R CA 1.500 57.676 56.100 0.126 0.000 0.952 184 R CB -0.520 29.613 30.300 -0.278 0.000 0.854 184 R HN 0.365 nan 8.270 nan 0.000 0.436 185 A N 1.026 123.875 122.820 0.050 0.000 1.873 185 A HA -0.224 4.096 4.320 0.000 0.000 0.211 185 A C 2.037 179.640 177.584 0.032 0.000 1.218 185 A CA 1.617 53.668 52.037 0.023 0.000 0.659 185 A CB -1.132 17.865 19.000 -0.005 0.000 0.853 185 A HN 0.263 nan 8.150 nan 0.000 0.466 186 L N -0.817 120.420 121.223 0.024 0.000 2.119 186 L HA -0.417 3.923 4.340 0.000 0.000 0.226 186 L C 2.940 179.831 176.870 0.034 0.000 1.093 186 L CA 2.443 57.297 54.840 0.024 0.000 0.806 186 L CB -0.608 41.466 42.059 0.025 0.000 0.902 186 L HN 0.725 nan 8.230 nan 0.000 0.444 187 Q N -1.000 118.843 119.800 0.070 0.000 2.096 187 Q HA -0.299 4.042 4.340 0.000 0.000 0.208 187 Q C 2.172 178.180 176.000 0.014 0.000 0.993 187 Q CA 2.391 58.238 55.803 0.073 0.000 0.862 187 Q CB -0.164 28.678 28.738 0.174 0.000 0.915 187 Q HN 0.605 nan 8.270 nan 0.000 0.416 188 A N 0.096 122.903 122.820 -0.022 0.000 1.930 188 A HA 0.066 4.386 4.320 0.000 0.000 0.215 188 A C 2.240 179.803 177.584 -0.036 0.000 1.176 188 A CA 1.174 53.140 52.037 -0.118 0.000 0.632 188 A CB -0.899 17.824 19.000 -0.461 0.000 0.819 188 A HN 0.534 nan 8.150 nan 0.000 0.445 189 A N 0.423 123.221 122.820 -0.036 0.000 2.139 189 A HA -0.107 4.213 4.320 0.000 0.000 0.221 189 A C 2.201 179.797 177.584 0.020 0.000 1.159 189 A CA 2.137 54.171 52.037 -0.005 0.000 0.662 189 A CB -0.732 18.265 19.000 -0.004 0.000 0.796 189 A HN 1.064 nan 8.150 nan 0.000 0.463 190 S N -1.186 114.530 115.700 0.026 0.000 2.540 190 S HA 0.559 5.029 4.470 0.000 0.000 0.218 190 S C 0.795 175.421 174.600 0.043 0.000 0.977 190 S CA 0.346 58.566 58.200 0.034 0.000 0.918 190 S CB -0.433 62.787 63.200 0.034 0.000 0.806 190 S HN 0.924 nan 8.310 nan 0.000 0.496 191 A N 3.186 126.042 122.820 0.061 0.000 2.548 191 A HA 0.429 4.750 4.320 0.000 0.000 0.247 191 A C -2.366 175.221 177.584 0.006 0.000 1.067 191 A CA -1.074 50.996 52.037 0.056 0.000 0.757 191 A CB -0.703 18.381 19.000 0.140 0.000 0.996 191 A HN 0.310 nan 8.150 nan 0.000 0.504 192 P HA -0.089 nan 4.420 nan 0.000 0.251 192 P C 0.822 177.998 177.300 -0.207 0.000 1.154 192 P CA 0.428 63.436 63.100 -0.153 0.000 0.805 192 P CB 0.345 31.880 31.700 -0.276 0.000 0.759 193 E N 3.430 123.539 120.200 -0.151 0.000 2.086 193 E HA -0.297 4.054 4.350 0.000 0.000 0.205 193 E C 1.281 177.789 176.600 -0.153 0.000 1.027 193 E CA 1.797 58.130 56.400 -0.112 0.000 0.830 193 E CB -0.304 29.352 29.700 -0.073 0.000 0.751 193 E HN 0.600 nan 8.360 nan 0.000 0.456 194 E N 1.154 121.196 120.200 -0.263 0.000 2.013 194 E HA -0.152 4.198 4.350 0.000 0.000 0.202 194 E C 2.339 178.809 176.600 -0.216 0.000 1.018 194 E CA 1.172 57.416 56.400 -0.261 0.000 0.834 194 E CB -0.323 29.128 29.700 -0.414 0.000 0.770 194 E HN 0.169 nan 8.360 nan 0.000 0.459 195 L N 0.687 121.724 121.223 -0.311 0.000 2.261 195 L HA -0.179 4.161 4.340 0.000 0.000 0.216 195 L C 2.295 179.177 176.870 0.020 0.000 1.114 195 L CA 0.484 55.248 54.840 -0.127 0.000 0.777 195 L CB -0.396 41.588 42.059 -0.124 0.000 0.910 195 L HN 0.108 nan 8.230 nan 0.000 0.440 196 V N -0.005 119.880 119.914 -0.049 0.000 2.407 196 V HA -0.290 3.830 4.120 0.000 0.000 0.248 196 V C 2.719 178.859 176.094 0.077 0.000 1.055 196 V CA 1.697 63.987 62.300 -0.015 0.000 1.049 196 V CB -0.758 31.039 31.823 -0.043 0.000 0.662 196 V HN 0.497 nan 8.190 nan 0.000 0.455 197 A N 0.368 123.201 122.820 0.021 0.000 1.834 197 A HA -0.217 4.103 4.320 0.000 0.000 0.216 197 A C 2.118 179.716 177.584 0.023 0.000 1.203 197 A CA 2.111 54.157 52.037 0.015 0.000 0.621 197 A CB -0.889 18.093 19.000 -0.030 0.000 0.841 197 A HN 0.471 nan 8.150 nan 0.000 0.446 198 L N -1.782 119.417 121.223 -0.040 0.000 2.288 198 L HA -0.252 4.088 4.340 0.000 0.000 0.218 198 L C 0.433 177.138 176.870 -0.275 0.000 1.088 198 L CA 0.674 55.415 54.840 -0.165 0.000 0.786 198 L CB -0.959 40.954 42.059 -0.244 0.000 0.889 198 L HN 0.296 nan 8.230 nan 0.000 0.441 199 F N -0.634 119.269 119.950 -0.079 0.000 2.399 199 F HA 0.179 4.706 4.527 0.000 0.000 0.342 199 F C -0.996 174.770 175.800 -0.056 0.000 1.106 199 F CA -1.933 56.023 58.000 -0.075 0.000 1.196 199 F CB 0.235 39.173 39.000 -0.103 0.000 1.163 199 F HN -0.301 nan 8.300 nan 0.000 0.547 200 P HA -0.039 nan 4.420 nan 0.000 0.209 200 P C -0.197 177.145 177.300 0.071 0.000 1.201 200 P CA 0.777 63.907 63.100 0.050 0.000 0.911 200 P CB 0.276 31.990 31.700 0.024 0.000 0.758 201 V N 2.308 122.273 119.914 0.085 0.000 2.174 201 V HA 0.031 4.151 4.120 0.000 0.000 0.259 201 V C 1.154 177.280 176.094 0.054 0.000 1.261 201 V CA -0.095 62.240 62.300 0.058 0.000 1.137 201 V CB -0.403 31.446 31.823 0.044 0.000 1.290 201 V HN 0.184 nan 8.190 nan 0.000 0.486 202 Q N 1.493 121.318 119.800 0.042 0.000 2.576 202 Q HA -0.131 4.209 4.340 0.000 0.000 0.218 202 Q C 1.524 177.517 176.000 -0.012 0.000 0.983 202 Q CA 1.807 57.596 55.803 -0.024 0.000 0.920 202 Q CB -0.409 28.327 28.738 -0.004 0.000 0.973 202 Q HN 0.548 nan 8.270 nan 0.000 0.528 203 S N 0.084 115.788 115.700 0.007 0.000 2.478 203 S HA 0.002 4.472 4.470 0.000 0.000 0.222 203 S C 1.232 175.845 174.600 0.022 0.000 1.008 203 S CA 0.452 58.657 58.200 0.008 0.000 0.928 203 S CB 0.061 63.254 63.200 -0.012 0.000 0.781 203 S HN 0.307 nan 8.310 nan 0.000 0.518 204 E N 1.274 121.482 120.200 0.013 0.000 2.403 204 E HA 0.212 4.562 4.350 0.000 0.000 0.188 204 E C -0.461 176.130 176.600 -0.015 0.000 1.056 204 E CA -0.163 56.249 56.400 0.020 0.000 0.892 204 E CB -0.238 29.482 29.700 0.034 0.000 1.049 204 E HN 0.444 nan 8.360 nan 0.000 0.465 205 L N 1.175 122.365 121.223 -0.054 0.000 2.278 205 L HA 0.187 4.527 4.340 0.000 0.000 0.287 205 L C 0.481 177.412 176.870 0.102 0.000 1.072 205 L CA -0.104 54.637 54.840 -0.166 0.000 0.819 205 L CB 1.309 43.043 42.059 -0.541 0.000 1.176 205 L HN -0.178 nan 8.230 nan 0.000 0.435 206 T N 2.918 117.512 114.554 0.066 0.000 2.910 206 T HA 0.056 4.407 4.350 0.000 0.000 0.293 206 T C 0.820 175.704 174.700 0.306 0.000 1.015 206 T CA -0.248 61.959 62.100 0.178 0.000 1.094 206 T CB 0.859 69.793 68.868 0.111 0.000 0.968 206 T HN 0.422 nan 8.240 nan 0.000 0.521 207 F N 3.197 123.256 119.950 0.180 0.000 2.027 207 F HA -0.221 4.306 4.527 0.000 0.000 0.297 207 F C 2.772 178.657 175.800 0.141 0.000 1.129 207 F CA 2.439 60.520 58.000 0.135 0.000 1.195 207 F CB -0.883 38.121 39.000 0.007 0.000 0.960 207 F HN 0.616 nan 8.300 nan 0.000 0.485 208 S N 0.032 115.928 115.700 0.326 0.000 2.441 208 S HA -0.340 4.130 4.470 0.000 0.000 0.249 208 S C 1.772 176.359 174.600 -0.022 0.000 1.097 208 S CA 2.173 60.479 58.200 0.176 0.000 1.080 208 S CB -0.820 62.481 63.200 0.167 0.000 0.914 208 S HN 0.661 nan 8.310 nan 0.000 0.464 209 D N -0.974 119.405 120.400 -0.035 0.000 2.106 209 D HA -0.036 4.604 4.640 0.000 0.000 0.203 209 D C 1.805 177.998 176.300 -0.179 0.000 0.977 209 D CA 1.192 55.125 54.000 -0.111 0.000 0.844 209 D CB -0.737 39.960 40.800 -0.171 0.000 1.002 209 D HN 0.501 nan 8.370 nan 0.000 0.461 210 Y N 2.050 122.164 120.300 -0.311 0.000 2.096 210 Y HA -0.285 4.265 4.550 0.000 0.000 0.276 210 Y C 2.524 178.203 175.900 -0.369 0.000 1.209 210 Y CA 1.635 59.529 58.100 -0.345 0.000 1.137 210 Y CB -0.214 38.007 38.460 -0.399 0.000 0.956 210 Y HN -0.100 nan 8.280 nan 0.000 0.506 211 K N -0.348 119.828 120.400 -0.374 0.000 1.969 211 K HA -0.269 4.052 4.320 0.000 0.000 0.223 211 K C 2.227 178.748 176.600 -0.132 0.000 1.048 211 K CA 2.092 58.193 56.287 -0.311 0.000 0.983 211 K CB -0.924 31.388 32.500 -0.313 0.000 0.738 211 K HN 0.257 nan 8.250 nan 0.000 0.446 212 T N 0.809 115.303 114.554 -0.099 0.000 3.052 212 T HA -0.163 4.187 4.350 0.000 0.000 0.270 212 T C 1.502 176.180 174.700 -0.037 0.000 1.181 212 T CA 1.010 63.083 62.100 -0.046 0.000 1.079 212 T CB -0.109 68.743 68.868 -0.028 0.000 0.817 212 T HN 0.207 nan 8.240 nan 0.000 0.592 213 L N 0.358 121.543 121.223 -0.064 0.000 2.356 213 L HA 0.253 4.594 4.340 0.000 0.000 0.193 213 L C 2.875 179.747 176.870 0.005 0.000 1.087 213 L CA 1.337 56.151 54.840 -0.043 0.000 0.817 213 L CB -0.790 41.193 42.059 -0.127 0.000 1.035 213 L HN 0.618 nan 8.230 nan 0.000 0.482 214 C N -0.918 118.382 119.300 -0.000 0.000 2.419 214 C HA 0.057 4.517 4.460 0.000 0.000 0.281 214 C C 2.752 177.769 174.990 0.045 0.000 1.336 214 C CA 0.042 59.083 59.018 0.039 0.000 1.770 214 C CB -1.829 25.928 27.740 0.029 0.000 1.929 214 C HN 0.506 nan 8.230 nan 0.000 0.509 215 A N 1.868 124.698 122.820 0.017 0.000 1.849 215 A HA -0.120 4.200 4.320 0.000 0.000 0.217 215 A C 2.398 180.006 177.584 0.039 0.000 1.202 215 A CA 2.840 54.889 52.037 0.019 0.000 0.629 215 A CB -1.196 17.807 19.000 0.005 0.000 0.834 215 A HN 0.562 nan 8.150 nan 0.000 0.447 216 V N 0.245 120.188 119.914 0.049 0.000 2.720 216 V HA -0.155 3.965 4.120 0.000 0.000 0.256 216 V C 2.628 178.808 176.094 0.143 0.000 1.082 216 V CA 1.498 63.845 62.300 0.078 0.000 1.101 216 V CB -1.757 30.115 31.823 0.082 0.000 0.693 216 V HN 0.689 nan 8.190 nan 0.000 0.479 217 G N 1.835 110.737 108.800 0.171 0.000 2.701 217 G HA2 -0.353 3.607 3.960 0.000 0.000 0.215 217 G HA3 -0.353 3.607 3.960 0.000 0.000 0.215 217 G C 1.168 176.169 174.900 0.168 0.000 1.297 217 G CA 1.362 46.650 45.100 0.312 0.000 0.807 217 G HN 0.689 nan 8.290 nan 0.000 0.608 218 D N 0.705 121.158 120.400 0.088 0.000 2.097 218 D HA -0.039 4.601 4.640 0.000 0.000 0.197 218 D C 1.278 177.566 176.300 -0.019 0.000 0.984 218 D CA 0.729 54.737 54.000 0.013 0.000 0.826 218 D CB -0.590 40.223 40.800 0.021 0.000 0.973 218 D HN 0.306 nan 8.370 nan 0.000 0.460 226 E N 0.568 120.723 120.200 -0.076 0.000 2.031 226 E HA -0.102 4.248 4.350 0.000 0.000 0.193 226 E C 1.989 178.563 176.600 -0.043 0.000 0.994 226 E CA 1.774 58.099 56.400 -0.126 0.000 0.800 226 E CB -0.233 29.298 29.700 -0.281 0.000 0.752 226 E HN 0.418 nan 8.360 nan 0.000 0.447 227 F N 2.095 122.044 119.950 -0.002 0.000 2.102 227 F HA -0.136 4.392 4.527 0.000 0.000 0.298 227 F C 2.204 178.001 175.800 -0.005 0.000 1.105 227 F CA 0.857 58.856 58.000 -0.002 0.000 1.239 227 F CB -0.737 38.264 39.000 0.001 0.000 0.991 227 F HN 0.002 nan 8.300 nan 0.000 0.474 228 D N -0.102 120.415 120.400 0.196 0.000 2.108 228 D HA -0.233 4.407 4.640 0.000 0.000 0.190 228 D C 2.317 178.657 176.300 0.065 0.000 0.995 228 D CA 1.561 55.622 54.000 0.102 0.000 0.834 228 D CB -0.551 40.291 40.800 0.071 0.000 0.967 228 D HN 0.276 nan 8.370 nan 0.000 0.446 229 Q N 0.872 120.701 119.800 0.048 0.000 2.112 229 Q HA -0.207 4.134 4.340 0.000 0.000 0.206 229 Q C 2.398 178.417 176.000 0.031 0.000 0.987 229 Q CA 1.151 56.971 55.803 0.028 0.000 0.858 229 Q CB -0.480 28.267 28.738 0.014 0.000 0.905 229 Q HN 0.269 nan 8.270 nan 0.000 0.420 230 L N 0.941 122.194 121.223 0.051 0.000 1.994 230 L HA -0.139 4.201 4.340 0.000 0.000 0.208 230 L C 2.386 179.279 176.870 0.038 0.000 1.071 230 L CA 1.675 56.546 54.840 0.051 0.000 0.745 230 L CB -0.787 41.327 42.059 0.093 0.000 0.892 230 L HN 0.302 nan 8.230 nan 0.000 0.431 231 I N -0.361 120.238 120.570 0.049 0.000 2.381 231 I HA -0.337 3.833 4.170 0.000 0.000 0.255 231 I C 2.341 178.456 176.117 -0.003 0.000 1.140 231 I CA 0.821 62.129 61.300 0.013 0.000 1.404 231 I CB -0.495 37.512 38.000 0.013 0.000 1.075 231 I HN 0.475 nan 8.210 nan 0.000 0.433 232 Q N 0.661 120.465 119.800 0.006 0.000 1.911 232 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 232 Q C 1.907 177.902 176.000 -0.008 0.000 0.976 232 Q CA 1.035 56.837 55.803 -0.002 0.000 0.845 232 Q CB -0.964 27.776 28.738 0.003 0.000 0.903 232 Q HN 0.500 nan 8.270 nan 0.000 0.437 233 N N 1.259 119.957 118.700 -0.003 0.000 2.228 233 N HA -0.214 4.526 4.740 0.000 0.000 0.199 233 N C 1.955 177.456 175.510 -0.014 0.000 0.985 233 N CA 2.038 55.084 53.050 -0.007 0.000 0.909 233 N CB -0.384 38.101 38.487 -0.003 0.000 1.020 233 N HN 0.495 nan 8.380 nan 0.000 0.472 234 I N -2.926 117.632 120.570 -0.019 0.000 2.927 234 I HA 0.089 4.260 4.170 0.000 0.000 0.268 234 I C 2.355 178.447 176.117 -0.042 0.000 1.153 234 I CA 0.288 61.568 61.300 -0.032 0.000 1.459 234 I CB -0.471 37.504 38.000 -0.041 0.000 1.149 234 I HN -0.148 nan 8.210 nan 0.000 0.443 235 S N 2.328 118.004 115.700 -0.039 0.000 2.461 235 S HA -0.190 4.280 4.470 0.000 0.000 0.266 235 S C -0.272 174.303 174.600 -0.042 0.000 1.138 235 S CA 2.833 61.007 58.200 -0.043 0.000 1.146 235 S CB -1.196 61.985 63.200 -0.031 0.000 1.042 235 S HN 0.373 nan 8.310 nan 0.000 0.448 236 P HA -0.015 nan 4.420 nan 0.000 0.208 236 P C 1.136 178.414 177.300 -0.037 0.000 1.200 236 P CA 1.510 64.591 63.100 -0.031 0.000 0.924 236 P CB -0.204 31.482 31.700 -0.024 0.000 0.774 237 E N -0.606 119.572 120.200 -0.036 0.000 2.333 237 E HA -0.167 4.184 4.350 0.000 0.000 0.200 237 E C 1.850 178.418 176.600 -0.053 0.000 1.010 237 E CA 0.623 57.000 56.400 -0.039 0.000 0.841 237 E CB -0.973 28.706 29.700 -0.035 0.000 0.757 237 E HN 0.183 nan 8.360 nan 0.000 0.508 238 I N 1.110 121.640 120.570 -0.065 0.000 2.235 238 I HA -0.169 4.001 4.170 0.000 0.000 0.241 238 I C 1.857 177.923 176.117 -0.085 0.000 1.085 238 I CA 1.436 62.680 61.300 -0.094 0.000 1.378 238 I CB -0.492 37.440 38.000 -0.113 0.000 1.076 238 I HN 0.117 nan 8.210 nan 0.000 0.415 239 N N 1.182 119.842 118.700 -0.067 0.000 2.216 239 N HA -0.230 4.510 4.740 0.000 0.000 0.183 239 N C 1.603 177.087 175.510 -0.044 0.000 1.017 239 N CA 1.393 54.410 53.050 -0.055 0.000 0.861 239 N CB -0.465 37.995 38.487 -0.045 0.000 0.986 239 N HN 0.281 nan 8.380 nan 0.000 0.428 240 D N -0.318 120.057 120.400 -0.040 0.000 2.411 240 D HA -0.115 4.526 4.640 0.000 0.000 0.226 240 D C 1.136 177.416 176.300 -0.033 0.000 0.988 240 D CA 0.580 54.560 54.000 -0.032 0.000 0.938 240 D CB 0.031 40.814 40.800 -0.029 0.000 0.883 240 D HN 0.518 nan 8.370 nan 0.000 0.525 241 I N -0.396 120.149 120.570 -0.041 0.000 4.312 241 I HA -0.014 4.156 4.170 0.000 0.000 0.324 241 I C 2.222 178.317 176.117 -0.036 0.000 1.298 241 I CA -0.116 61.160 61.300 -0.040 0.000 1.231 241 I CB 0.314 38.283 38.000 -0.051 0.000 1.152 241 I HN -0.060 nan 8.210 nan 0.000 0.421 242 L N 0.520 121.719 121.223 -0.041 0.000 2.131 242 L HA -0.152 4.188 4.340 0.000 0.000 0.210 242 L C 2.382 179.238 176.870 -0.024 0.000 1.092 242 L CA 1.246 56.066 54.840 -0.034 0.000 0.759 242 L CB 0.006 42.044 42.059 -0.036 0.000 0.903 242 L HN 0.181 nan 8.230 nan 0.000 0.435 243 S N 0.291 115.978 115.700 -0.023 0.000 2.436 243 S HA -0.092 4.378 4.470 0.000 0.000 0.208 243 S C 0.980 175.571 174.600 -0.015 0.000 1.063 243 S CA 0.562 58.752 58.200 -0.018 0.000 1.120 243 S CB -0.422 62.768 63.200 -0.017 0.000 1.053 243 S HN 0.344 nan 8.310 nan 0.000 0.407 244 I N 3.621 124.182 120.570 -0.015 0.000 2.815 244 I HA -0.223 3.948 4.170 0.000 0.000 0.154 244 I C 1.341 177.453 176.117 -0.009 0.000 0.904 244 I CA -0.421 60.871 61.300 -0.012 0.000 2.718 244 I CB -0.313 37.679 38.000 -0.013 0.000 0.629 244 I HN 0.346 nan 8.210 nan 0.000 0.355 245 E N 4.737 124.933 120.200 -0.008 0.000 2.081 245 E HA -0.264 4.087 4.350 0.000 0.000 0.235 245 E C 0.897 177.494 176.600 -0.004 0.000 1.043 245 E CA 1.701 58.098 56.400 -0.006 0.000 0.924 245 E CB -0.236 29.462 29.700 -0.004 0.000 0.821 245 E HN 0.762 nan 8.360 nan 0.000 0.517 249 E N 1.020 121.237 120.200 0.028 0.000 2.127 249 E HA 0.212 4.563 4.350 0.000 0.000 0.295 249 E C -0.322 176.301 176.600 0.039 0.000 1.155 249 E CA 1.047 57.472 56.400 0.042 0.000 1.201 249 E CB 0.199 29.926 29.700 0.044 0.000 1.083 249 E HN 0.642 nan 8.360 nan 0.000 0.472 250 D N 0.746 121.167 120.400 0.036 0.000 2.259 250 D HA -0.005 4.635 4.640 0.000 0.000 0.301 250 D C 0.638 176.958 176.300 0.033 0.000 1.149 250 D CA 0.029 54.048 54.000 0.032 0.000 1.012 250 D CB 0.307 41.121 40.800 0.023 0.000 1.797 250 D HN 0.097 nan 8.370 nan 0.000 0.513 251 E N 0.162 120.378 120.200 0.028 0.000 2.660 251 E HA 0.134 4.484 4.350 0.000 0.000 0.216 251 E C 1.125 177.739 176.600 0.023 0.000 0.986 251 E CA -0.087 56.328 56.400 0.024 0.000 1.037 251 E CB 1.986 31.695 29.700 0.014 0.000 1.041 251 E HN 0.137 nan 8.360 nan 0.000 0.480 252 V N 1.028 120.961 119.914 0.031 0.000 2.273 252 V HA -0.210 3.910 4.120 0.000 0.000 0.242 252 V C 2.227 178.348 176.094 0.044 0.000 1.035 252 V CA 2.036 64.348 62.300 0.019 0.000 1.013 252 V CB 0.014 31.853 31.823 0.027 0.000 0.652 252 V HN 0.140 nan 8.190 nan 0.000 0.452 253 K N 0.215 120.690 120.400 0.125 0.000 1.980 253 K HA -0.306 4.014 4.320 0.000 0.000 0.223 253 K C 1.785 178.469 176.600 0.140 0.000 1.052 253 K CA 2.707 59.136 56.287 0.236 0.000 0.974 253 K CB -0.507 32.090 32.500 0.162 0.000 0.734 253 K HN 0.550 nan 8.250 nan 0.000 0.447 254 N N 0.274 119.022 118.700 0.081 0.000 2.580 254 N HA -0.141 4.600 4.740 0.000 0.000 0.193 254 N C 0.958 176.487 175.510 0.032 0.000 1.075 254 N CA 1.088 54.168 53.050 0.051 0.000 0.921 254 N CB 0.153 38.662 38.487 0.036 0.000 0.950 254 N HN 0.244 nan 8.380 nan 0.000 0.449 255 K N -0.790 119.622 120.400 0.020 0.000 2.362 255 K HA 0.223 4.543 4.320 0.000 0.000 0.203 255 K C 1.538 178.119 176.600 -0.032 0.000 1.198 255 K CA -0.061 56.222 56.287 -0.007 0.000 0.908 255 K CB 0.193 32.682 32.500 -0.017 0.000 1.236 255 K HN 0.031 nan 8.250 nan 0.000 0.487 256 I N 2.067 122.597 120.570 -0.066 0.000 2.208 256 I HA -0.257 3.913 4.170 0.000 0.000 0.245 256 I C 2.464 178.520 176.117 -0.102 0.000 1.097 256 I CA 1.106 62.298 61.300 -0.180 0.000 1.363 256 I CB -0.896 36.841 38.000 -0.439 0.000 1.051 256 I HN 0.061 nan 8.210 nan 0.000 0.413 257 L N 0.956 122.206 121.223 0.046 0.000 1.937 257 L HA -0.123 4.217 4.340 0.000 0.000 0.213 257 L C 2.586 179.484 176.870 0.048 0.000 1.077 257 L CA 1.754 56.670 54.840 0.126 0.000 0.758 257 L CB -0.790 41.366 42.059 0.162 0.000 0.888 257 L HN 0.080 nan 8.230 nan 0.000 0.433 258 R N -0.476 120.045 120.500 0.035 0.000 2.429 258 R HA -0.203 4.137 4.340 0.000 0.000 0.249 258 R C 1.870 178.173 176.300 0.004 0.000 1.203 258 R CA 1.368 57.479 56.100 0.017 0.000 1.062 258 R CB -0.739 29.568 30.300 0.012 0.000 0.849 258 R HN 0.465 nan 8.270 nan 0.000 0.494 259 L N -1.297 119.922 121.223 -0.006 0.000 2.488 259 L HA 0.077 4.417 4.340 0.000 0.000 0.186 259 L C 2.283 179.147 176.870 -0.011 0.000 1.124 259 L CA 0.123 54.953 54.840 -0.018 0.000 0.838 259 L CB -0.351 41.683 42.059 -0.042 0.000 1.107 259 L HN 0.028 nan 8.230 nan 0.000 0.494 260 I N 0.247 120.806 120.570 -0.018 0.000 2.091 260 I HA -0.447 3.724 4.170 0.000 0.000 0.240 260 I C 2.545 178.679 176.117 0.028 0.000 1.046 260 I CA 2.551 63.852 61.300 0.002 0.000 1.306 260 I CB -0.187 37.817 38.000 0.008 0.000 1.018 260 I HN 0.592 nan 8.210 nan 0.000 0.404 261 T N -0.629 113.946 114.554 0.035 0.000 2.580 261 T HA -0.348 4.003 4.350 0.000 0.000 0.265 261 T C 2.025 176.737 174.700 0.021 0.000 1.063 261 T CA 2.080 64.200 62.100 0.034 0.000 1.170 261 T CB -0.766 68.120 68.868 0.029 0.000 0.863 261 T HN 0.499 nan 8.240 nan 0.000 0.418 262 K N 0.571 120.978 120.400 0.013 0.000 2.015 262 K HA -0.173 4.147 4.320 0.000 0.000 0.216 262 K C 2.321 178.923 176.600 0.005 0.000 1.052 262 K CA 1.927 58.217 56.287 0.006 0.000 0.937 262 K CB -0.202 32.299 32.500 0.001 0.000 0.719 262 K HN 0.311 nan 8.250 nan 0.000 0.446 263 E N -0.729 119.474 120.200 0.004 0.000 2.438 263 E HA -0.023 4.327 4.350 0.000 0.000 0.192 263 E C 0.212 176.819 176.600 0.012 0.000 1.110 263 E CA 0.292 56.694 56.400 0.003 0.000 0.893 263 E CB 0.625 30.324 29.700 -0.002 0.000 0.990 263 E HN 0.406 nan 8.360 nan 0.000 0.490 264 A N -0.744 122.087 122.820 0.018 0.000 2.551 264 A HA 0.170 4.491 4.320 0.000 0.000 0.252 264 A C 1.786 179.378 177.584 0.014 0.000 1.199 264 A CA -0.012 52.042 52.037 0.027 0.000 0.972 264 A CB 0.532 19.564 19.000 0.054 0.000 1.153 264 A HN 0.085 nan 8.150 nan 0.000 0.559 265 S N -0.591 115.114 115.700 0.008 0.000 2.514 265 S HA 0.208 4.678 4.470 0.000 0.000 0.223 265 S C 1.231 175.829 174.600 -0.004 0.000 1.046 265 S CA 0.055 58.256 58.200 0.002 0.000 0.914 265 S CB -0.218 62.984 63.200 0.003 0.000 0.807 265 S HN 0.460 nan 8.310 nan 0.000 0.497 266 L N 1.901 123.122 121.223 -0.003 0.000 2.711 266 L HA 0.175 4.515 4.340 0.000 0.000 0.242 266 L C 1.199 178.064 176.870 -0.010 0.000 1.153 266 L CA 0.232 55.068 54.840 -0.007 0.000 0.898 266 L CB -0.324 41.732 42.059 -0.006 0.000 1.044 266 L HN 0.341 nan 8.230 nan 0.000 0.437 267 L N -2.235 118.980 121.223 -0.012 0.000 2.541 267 L HA 0.056 4.396 4.340 0.000 0.000 0.187 267 L C 2.360 179.215 176.870 -0.024 0.000 1.098 267 L CA 0.357 55.186 54.840 -0.018 0.000 0.846 267 L CB -0.750 41.295 42.059 -0.022 0.000 1.151 267 L HN 0.021 nan 8.230 nan 0.000 0.492 268 T N 1.026 115.564 114.554 -0.026 0.000 2.649 268 T HA -0.242 4.108 4.350 0.000 0.000 0.268 268 T C 1.228 175.914 174.700 -0.023 0.000 1.036 268 T CA 2.388 64.471 62.100 -0.029 0.000 1.157 268 T CB -0.489 68.365 68.868 -0.025 0.000 0.861 268 T HN 0.541 nan 8.240 nan 0.000 0.445 269 D N 0.693 121.082 120.400 -0.018 0.000 2.312 269 D HA 0.026 4.666 4.640 0.000 0.000 0.211 269 D C 0.950 177.241 176.300 -0.016 0.000 0.964 269 D CA 0.795 54.786 54.000 -0.016 0.000 0.877 269 D CB -0.049 40.743 40.800 -0.013 0.000 0.924 269 D HN 0.328 nan 8.370 nan 0.000 0.515 276 S N 0.390 116.074 115.700 -0.027 0.000 2.542 276 S HA 0.068 4.538 4.470 0.000 0.000 0.287 276 S C -0.205 174.370 174.600 -0.041 0.000 1.315 276 S CA 0.056 58.234 58.200 -0.036 0.000 1.037 276 S CB 0.203 63.377 63.200 -0.043 0.000 0.822 276 S HN 0.267 nan 8.310 nan 0.000 0.513 277 V N 4.046 123.929 119.914 -0.051 0.000 2.538 277 V HA 0.206 4.327 4.120 0.000 0.000 0.265 277 V C -0.075 175.973 176.094 -0.077 0.000 0.977 277 V CA -0.801 61.465 62.300 -0.056 0.000 0.852 277 V CB 0.968 32.763 31.823 -0.048 0.000 1.058 277 V HN 0.774 nan 8.190 nan 0.000 0.462 278 V N 1.927 121.789 119.914 -0.087 0.000 3.051 278 V HA 0.831 4.951 4.120 0.000 0.000 0.306 278 V C 0.246 176.276 176.094 -0.105 0.000 1.083 278 V CA 0.339 62.571 62.300 -0.114 0.000 1.104 278 V CB 1.179 32.927 31.823 -0.126 0.000 1.027 278 V HN 0.737 nan 8.190 nan 0.000 0.483 279 T N 1.856 116.337 114.554 -0.121 0.000 2.840 279 T HA 0.424 4.774 4.350 0.000 0.000 0.317 279 T C -1.060 173.574 174.700 -0.109 0.000 1.401 279 T CA -0.706 61.335 62.100 -0.098 0.000 1.028 279 T CB 1.948 70.766 68.868 -0.083 0.000 1.317 279 T HN 0.861 nan 8.240 nan 0.000 0.495 280 E N 1.112 121.260 120.200 -0.086 0.000 2.232 280 E HA 0.482 4.832 4.350 0.000 0.000 0.265 280 E C 0.014 176.586 176.600 -0.048 0.000 1.001 280 E CA -0.682 55.668 56.400 -0.083 0.000 0.870 280 E CB 1.570 31.220 29.700 -0.082 0.000 1.175 280 E HN 0.245 nan 8.360 nan 0.000 0.407 281 L N -0.911 120.300 121.223 -0.020 0.000 2.641 281 L HA 0.247 4.587 4.340 0.000 0.000 0.207 281 L C 0.002 176.916 176.870 0.074 0.000 1.049 281 L CA 0.664 55.539 54.840 0.059 0.000 0.866 281 L CB 0.032 42.185 42.059 0.157 0.000 1.264 281 L HN 0.637 nan 8.230 nan 0.000 0.483 282 W N 1.979 123.147 121.300 -0.220 0.000 2.258 282 W HA 0.269 4.929 4.660 0.000 0.000 0.287 282 W C 0.158 176.294 176.519 -0.639 0.000 1.024 282 W CA -0.701 56.438 57.345 -0.343 0.000 1.377 282 W CB 0.789 30.060 29.460 -0.315 0.000 1.351 282 W HN -0.292 nan 8.180 nan 0.000 0.334 283 K N 3.178 123.454 120.400 -0.206 0.000 2.437 283 K HA -0.003 4.317 4.320 0.000 0.000 0.277 283 K C -0.075 176.576 176.600 0.085 0.000 1.073 283 K CA 0.706 56.923 56.287 -0.117 0.000 1.105 283 K CB -0.042 32.401 32.500 -0.096 0.000 0.881 283 K HN 0.242 nan 8.250 nan 0.000 0.475 284 F N 1.007 121.204 119.950 0.412 0.000 2.251 284 F HA 0.111 4.638 4.527 0.000 0.000 0.302 284 F C 2.055 178.005 175.800 0.250 0.000 1.143 284 F CA -0.398 57.850 58.000 0.413 0.000 1.104 284 F CB 0.198 39.345 39.000 0.245 0.000 1.516 284 F HN 0.538 nan 8.300 nan 0.000 0.511 285 E N 0.097 120.566 120.200 0.448 0.000 2.244 285 E HA -0.010 4.340 4.350 0.000 0.000 0.196 285 E C -0.174 176.538 176.600 0.186 0.000 0.939 285 E CA 0.185 56.734 56.400 0.250 0.000 0.884 285 E CB -0.152 29.666 29.700 0.197 0.000 0.850 285 E HN 0.542 nan 8.360 nan 0.000 0.481 286 D N 1.748 122.248 120.400 0.166 0.000 2.351 286 D HA -0.080 4.560 4.640 0.000 0.000 0.232 286 D C 1.256 177.622 176.300 0.110 0.000 1.275 286 D CA 0.269 54.321 54.000 0.086 0.000 0.882 286 D CB 0.702 41.502 40.800 -0.000 0.000 1.221 286 D HN -0.022 nan 8.370 nan 0.000 0.485 287 K N 0.543 120.984 120.400 0.068 0.000 1.967 287 K HA -0.116 4.204 4.320 0.000 0.000 0.212 287 K C 0.915 177.578 176.600 0.105 0.000 1.044 287 K CA 1.523 57.855 56.287 0.075 0.000 0.942 287 K CB -0.313 32.215 32.500 0.046 0.000 0.726 287 K HN 0.467 nan 8.250 nan 0.000 0.440 288 D N -0.527 119.917 120.400 0.074 0.000 2.402 288 D HA 0.035 4.676 4.640 0.000 0.000 0.216 288 D C 0.404 176.703 176.300 -0.000 0.000 1.128 288 D CA -0.182 53.873 54.000 0.093 0.000 0.833 288 D CB 0.017 40.850 40.800 0.055 0.000 0.971 288 D HN -0.045 nan 8.370 nan 0.000 0.503 289 R N 1.285 121.790 120.500 0.008 0.000 2.389 289 R HA 0.451 4.791 4.340 0.000 0.000 0.295 289 R C -0.805 175.730 176.300 0.391 0.000 1.075 289 R CA -0.373 55.679 56.100 -0.080 0.000 1.005 289 R CB 0.209 30.360 30.300 -0.247 0.000 0.987 289 R HN 0.159 nan 8.270 nan 0.000 0.452 290 F N 0.572 120.819 119.950 0.495 0.000 2.779 290 F HA 0.783 5.310 4.527 0.000 0.000 0.316 290 F C -1.795 174.240 175.800 0.393 0.000 1.164 290 F CA -1.362 56.929 58.000 0.485 0.000 0.924 290 F CB 1.540 40.651 39.000 0.186 0.000 1.348 290 F HN 0.487 nan 8.300 nan 0.000 0.467 291 A N 2.007 125.111 122.820 0.473 0.000 2.599 291 A HA 0.735 5.056 4.320 0.000 0.000 0.281 291 A C -1.136 176.339 177.584 -0.182 0.000 1.137 291 A CA -0.841 51.219 52.037 0.039 0.000 0.767 291 A CB 0.871 20.067 19.000 0.327 0.000 1.266 291 A HN 0.884 nan 8.150 nan 0.000 0.420 292 R N 1.097 121.365 120.500 -0.386 0.000 2.888 292 R HA 0.834 5.174 4.340 0.000 0.000 0.266 292 R C -0.635 175.502 176.300 -0.273 0.000 1.020 292 R CA -1.038 54.888 56.100 -0.291 0.000 0.963 292 R CB 1.863 31.954 30.300 -0.348 0.000 1.197 292 R HN 0.456 nan 8.270 nan 0.000 0.481 293 K N 0.927 121.197 120.400 -0.217 0.000 2.318 293 K HA 0.450 4.770 4.320 0.000 0.000 0.249 293 K C -1.238 175.222 176.600 -0.235 0.000 0.942 293 K CA -1.013 55.092 56.287 -0.303 0.000 0.808 293 K CB 2.129 34.468 32.500 -0.267 0.000 1.189 293 K HN 0.732 nan 8.250 nan 0.000 0.428 294 R N 2.209 122.572 120.500 -0.228 0.000 2.604 294 R HA 0.361 4.702 4.340 0.000 0.000 0.281 294 R C -1.416 174.830 176.300 -0.091 0.000 1.020 294 R CA -0.656 55.358 56.100 -0.143 0.000 0.899 294 R CB 1.756 31.977 30.300 -0.133 0.000 1.205 294 R HN 0.401 nan 8.270 nan 0.000 0.450 295 V N 4.470 124.350 119.914 -0.056 0.000 2.988 295 V HA 0.049 4.169 4.120 0.000 0.000 0.356 295 V C 1.033 177.128 176.094 0.000 0.000 1.380 295 V CA -0.163 62.132 62.300 -0.008 0.000 1.184 295 V CB 0.069 31.889 31.823 -0.005 0.000 1.204 295 V HN 0.913 nan 8.190 nan 0.000 0.530 296 K N 1.358 121.748 120.400 -0.016 0.000 2.877 296 K HA -0.019 4.301 4.320 0.000 0.000 0.205 296 K C 0.766 177.365 176.600 -0.001 0.000 0.879 296 K CA 1.378 57.657 56.287 -0.013 0.000 0.907 296 K CB -0.707 31.782 32.500 -0.020 0.000 0.752 296 K HN 0.690 nan 8.250 nan 0.000 0.466 297 G N 0.814 109.621 108.800 0.012 0.000 2.470 297 G HA2 -0.089 3.871 3.960 0.000 0.000 0.145 297 G HA3 -0.089 3.871 3.960 0.000 0.000 0.145 297 G C -1.133 173.792 174.900 0.042 0.000 1.223 297 G CA -0.353 44.758 45.100 0.019 0.000 1.058 297 G HN 0.150 nan 8.290 nan 0.000 0.469 298 R N 0.842 121.370 120.500 0.047 0.000 2.721 298 R HA 0.646 4.986 4.340 0.000 0.000 0.296 298 R C 0.058 176.423 176.300 0.109 0.000 1.174 298 R CA 0.857 57.002 56.100 0.074 0.000 1.129 298 R CB -0.523 29.806 30.300 0.049 0.000 1.316 298 R HN 1.020 nan 8.270 nan 0.000 0.571 299 A N 0.863 123.750 122.820 0.112 0.000 2.437 299 A HA 0.498 4.818 4.320 0.000 0.000 0.293 299 A C -0.978 176.666 177.584 0.101 0.000 1.038 299 A CA -0.844 51.229 52.037 0.060 0.000 0.708 299 A CB 0.599 19.587 19.000 -0.020 0.000 1.251 299 A HN 0.338 nan 8.150 nan 0.000 0.409 300 F N 0.787 120.722 119.950 -0.026 0.000 2.585 300 F HA 0.940 5.467 4.527 0.000 0.000 0.350 300 F C 0.251 176.003 175.800 -0.080 0.000 1.074 300 F CA -0.958 56.992 58.000 -0.082 0.000 1.032 300 F CB 1.330 40.270 39.000 -0.100 0.000 1.330 300 F HN 0.987 nan 8.300 nan 0.000 0.495 301 S N -0.909 114.719 115.700 -0.120 0.000 2.580 301 S HA 0.505 4.975 4.470 0.000 0.000 0.281 301 S C -2.252 172.194 174.600 -0.257 0.000 1.129 301 S CA -0.995 57.135 58.200 -0.117 0.000 0.862 301 S CB 0.326 63.481 63.200 -0.076 0.000 1.090 301 S HN 0.707 nan 8.310 nan 0.000 0.451 302 Y N 0.743 121.122 120.300 0.131 0.000 2.334 302 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 302 Y C 0.407 176.369 175.900 0.105 0.000 0.960 302 Y CA -0.501 57.682 58.100 0.138 0.000 1.164 302 Y CB 1.565 40.252 38.460 0.378 0.000 1.155 302 Y HN 0.730 nan 8.280 nan 0.000 0.478 303 E N 2.979 123.129 120.200 -0.082 0.000 2.231 303 E HA 0.617 4.967 4.350 0.000 0.000 0.277 303 E C -1.515 174.915 176.600 -0.283 0.000 0.999 303 E CA -0.432 55.950 56.400 -0.030 0.000 0.827 303 E CB 1.229 30.878 29.700 -0.085 0.000 1.101 303 E HN 0.386 nan 8.360 nan 0.000 0.393 304 F N 1.584 121.817 119.950 0.472 0.000 2.596 304 F HA 0.358 4.885 4.527 0.000 0.000 0.311 304 F C -0.399 175.479 175.800 0.131 0.000 1.116 304 F CA -0.942 57.316 58.000 0.430 0.000 0.957 304 F CB 1.801 40.942 39.000 0.235 0.000 1.250 304 F HN 0.247 nan 8.300 nan 0.000 0.444 305 N N 2.580 121.143 118.700 -0.227 0.000 2.346 305 N HA 0.516 5.257 4.740 0.000 0.000 0.289 305 N C -1.304 174.006 175.510 -0.333 0.000 1.027 305 N CA -0.711 51.986 53.050 -0.587 0.000 0.864 305 N CB 1.341 38.872 38.487 -1.594 0.000 1.370 305 N HN 0.569 nan 8.380 nan 0.000 0.481 306 R N 1.968 122.348 120.500 -0.200 0.000 2.331 306 R HA -0.152 4.188 4.340 0.000 0.000 0.335 306 R C -1.177 175.018 176.300 -0.175 0.000 1.089 306 R CA 0.537 56.535 56.100 -0.171 0.000 0.921 306 R CB -1.890 28.291 30.300 -0.197 0.000 2.657 306 R HN 0.485 nan 8.270 nan 0.000 0.496 307 L N 0.481 121.629 121.223 -0.126 0.000 2.465 307 L HA 0.344 4.684 4.340 0.000 0.000 0.257 307 L C 0.519 177.316 176.870 -0.121 0.000 0.988 307 L CA -1.006 53.751 54.840 -0.139 0.000 0.827 307 L CB 2.133 44.138 42.059 -0.090 0.000 1.397 307 L HN 0.441 nan 8.230 nan 0.000 0.410 308 S N 0.944 116.564 115.700 -0.133 0.000 2.629 308 S HA -0.073 4.398 4.470 0.000 0.000 0.302 308 S C 1.026 175.568 174.600 -0.095 0.000 1.244 308 S CA -0.166 57.968 58.200 -0.110 0.000 1.098 308 S CB 0.336 63.468 63.200 -0.112 0.000 0.858 308 S HN 0.629 nan 8.310 nan 0.000 0.502 309 K N 4.312 124.665 120.400 -0.079 0.000 2.444 309 K HA -0.171 4.149 4.320 0.000 0.000 0.200 309 K C 1.759 178.317 176.600 -0.070 0.000 1.045 309 K CA 2.114 58.360 56.287 -0.069 0.000 0.934 309 K CB -0.210 32.257 32.500 -0.055 0.000 0.756 309 K HN 0.852 nan 8.250 nan 0.000 0.477 310 E N 0.045 120.201 120.200 -0.073 0.000 2.046 310 E HA -0.163 4.188 4.350 0.000 0.000 0.190 310 E C 1.784 178.335 176.600 -0.082 0.000 0.982 310 E CA 1.154 57.513 56.400 -0.069 0.000 0.800 310 E CB -0.134 29.527 29.700 -0.066 0.000 0.756 310 E HN 0.350 nan 8.360 nan 0.000 0.449 311 L N 0.920 122.083 121.223 -0.100 0.000 1.978 311 L HA -0.287 4.053 4.340 0.000 0.000 0.218 311 L C 2.971 179.752 176.870 -0.147 0.000 1.075 311 L CA 1.650 56.414 54.840 -0.126 0.000 0.767 311 L CB -0.944 41.026 42.059 -0.147 0.000 0.890 311 L HN 0.245 nan 8.230 nan 0.000 0.434 312 Q N -0.079 119.636 119.800 -0.143 0.000 1.858 312 Q HA -0.306 4.034 4.340 0.000 0.000 0.240 312 Q C 2.208 178.147 176.000 -0.102 0.000 1.014 312 Q CA 2.125 57.847 55.803 -0.135 0.000 0.884 312 Q CB -0.524 28.157 28.738 -0.095 0.000 0.957 312 Q HN 0.424 nan 8.270 nan 0.000 0.419 313 E N 0.564 120.719 120.200 -0.074 0.000 2.149 313 E HA -0.304 4.047 4.350 0.000 0.000 0.215 313 E C 1.798 178.362 176.600 -0.060 0.000 1.055 313 E CA 1.731 58.097 56.400 -0.057 0.000 0.870 313 E CB -0.116 29.554 29.700 -0.050 0.000 0.764 313 E HN 0.273 nan 8.360 nan 0.000 0.463 314 E N 0.339 120.498 120.200 -0.069 0.000 2.055 314 E HA -0.233 4.117 4.350 0.000 0.000 0.209 314 E C 2.437 178.999 176.600 -0.064 0.000 1.036 314 E CA 1.883 58.244 56.400 -0.065 0.000 0.849 314 E CB -0.593 29.064 29.700 -0.072 0.000 0.767 314 E HN 0.397 nan 8.360 nan 0.000 0.461 315 L N 0.821 121.990 121.223 -0.091 0.000 1.961 315 L HA -0.215 4.126 4.340 0.000 0.000 0.210 315 L C 2.347 179.182 176.870 -0.057 0.000 1.072 315 L CA 1.386 56.170 54.840 -0.093 0.000 0.749 315 L CB -0.884 41.077 42.059 -0.163 0.000 0.889 315 L HN 0.045 nan 8.230 nan 0.000 0.432 316 D N 0.278 120.643 120.400 -0.060 0.000 2.355 316 D HA -0.244 4.396 4.640 0.000 0.000 0.192 316 D C 1.518 177.809 176.300 -0.014 0.000 1.014 316 D CA 1.496 55.477 54.000 -0.032 0.000 0.862 316 D CB -0.191 40.588 40.800 -0.034 0.000 0.986 316 D HN 0.215 nan 8.370 nan 0.000 0.456 320 G N 1.386 110.213 108.800 0.046 0.000 2.422 320 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 320 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 320 G C 1.406 176.355 174.900 0.081 0.000 1.140 320 G CA 1.432 46.562 45.100 0.049 0.000 0.775 320 G HN 0.550 nan 8.290 nan 0.000 0.545 321 H N 0.617 119.684 119.070 -0.004 0.000 2.274 321 H HA -0.114 4.442 4.556 0.000 0.000 0.296 321 H C 2.613 177.943 175.328 0.004 0.000 1.061 321 H CA 1.588 57.635 56.048 -0.002 0.000 1.226 321 H CB -0.081 29.677 29.762 -0.006 0.000 1.370 321 H HN 0.170 nan 8.280 nan 0.000 0.507 322 I N 1.040 121.552 120.570 -0.096 0.000 2.113 322 I HA -0.357 3.814 4.170 0.000 0.000 0.242 322 I C 2.960 179.027 176.117 -0.082 0.000 1.057 322 I CA 1.241 62.455 61.300 -0.143 0.000 1.314 322 I CB -1.210 36.766 38.000 -0.041 0.000 1.022 322 I HN 0.383 nan 8.210 nan 0.000 0.408 323 L N 0.100 121.310 121.223 -0.022 0.000 1.963 323 L HA -0.287 4.053 4.340 0.000 0.000 0.220 323 L C 2.853 179.712 176.870 -0.018 0.000 1.076 323 L CA 1.704 56.543 54.840 -0.002 0.000 0.772 323 L CB -0.653 41.415 42.059 0.015 0.000 0.892 323 L HN 0.154 nan 8.230 nan 0.000 0.435 324 R N 0.545 121.034 120.500 -0.018 0.000 2.140 324 R HA -0.270 4.070 4.340 0.000 0.000 0.250 324 R C 2.158 178.436 176.300 -0.036 0.000 1.150 324 R CA 1.931 58.023 56.100 -0.014 0.000 0.966 324 R CB -0.435 29.869 30.300 0.008 0.000 0.869 324 R HN 0.129 nan 8.270 nan 0.000 0.445 325 K N 0.249 120.599 120.400 -0.084 0.000 2.173 325 K HA -0.164 4.156 4.320 0.000 0.000 0.207 325 K C 1.678 178.251 176.600 -0.045 0.000 1.046 325 K CA 1.934 58.168 56.287 -0.088 0.000 0.929 325 K CB -0.423 31.991 32.500 -0.142 0.000 0.720 325 K HN 0.362 nan 8.250 nan 0.000 0.453 326 S N -0.470 115.212 115.700 -0.030 0.000 2.413 326 S HA -0.197 4.274 4.470 0.000 0.000 0.237 326 S C 0.731 175.327 174.600 -0.007 0.000 1.044 326 S CA 1.362 59.555 58.200 -0.012 0.000 1.024 326 S CB -0.392 62.809 63.200 0.001 0.000 0.829 326 S HN 0.371 nan 8.310 nan 0.000 0.475 327 L N -0.161 121.058 121.223 -0.007 0.000 2.902 327 L HA 0.365 4.705 4.340 0.000 0.000 0.261 327 L C -2.520 174.350 176.870 0.000 0.000 0.928 327 L CA -0.353 54.486 54.840 -0.002 0.000 1.024 327 L CB 2.010 44.069 42.059 0.001 0.000 1.629 327 L HN -0.021 nan 8.230 nan 0.000 0.478 328 D N 4.119 124.519 120.400 0.001 0.000 2.542 328 D HA 0.307 4.947 4.640 0.000 0.000 0.252 328 D C -1.036 175.266 176.300 0.003 0.000 1.222 328 D CA -0.288 53.714 54.000 0.002 0.000 0.895 328 D CB 1.704 42.506 40.800 0.003 0.000 1.207 328 D HN 0.161 nan 8.370 nan 0.000 0.558 329 K N 2.831 123.233 120.400 0.003 0.000 2.172 329 K HA 0.408 4.729 4.320 0.000 0.000 0.276 329 K C -0.011 176.591 176.600 0.003 0.000 1.013 329 K CA -0.311 55.978 56.287 0.003 0.000 0.913 329 K CB 1.470 33.972 32.500 0.003 0.000 1.055 329 K HN 0.422 nan 8.250 nan 0.000 0.461 330 K N 2.206 122.608 120.400 0.003 0.000 2.401 330 K HA 0.573 4.893 4.320 0.000 0.000 0.255 330 K C -1.961 174.641 176.600 0.003 0.000 1.062 330 K CA -1.420 54.869 56.287 0.003 0.000 0.999 330 K CB 0.890 33.391 32.500 0.003 0.000 1.415 330 K HN 0.535 nan 8.250 nan 0.000 0.576 331 P HA 0.490 nan 4.420 nan 0.000 0.311 331 P C -1.724 175.577 177.300 0.002 0.000 1.149 331 P CA -0.620 62.482 63.100 0.002 0.000 1.012 331 P CB 2.703 34.404 31.700 0.002 0.000 1.404 332 K N 0.000 120.401 120.400 0.002 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.288 56.287 0.002 0.000 0.838 332 K CB 0.000 32.501 32.500 0.002 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543