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 3ly2_1_H DATA FIRST_RESID 155 DATA SEQUENCE RFGVNTENED HLAKELEDLN KWGLNIFNVA GYSHNRPLTC IMYAIFQERD DATA SEQUENCE LLKTFRISSD TFITYMMTLE DHYHSDVAYH NSLHAADVAQ STHVLLSTPA DATA SEQUENCE LDAVFTDLEI LAAIFAAAIH DVDHPGVSNQ FLINTNSELA LMYNDESVLE DATA SEQUENCE NHHLAVGFKL LQEEHCDIFM NLTKKQRQTL RKMVIDMVLA TDMSKHMSLL DATA SEQUENCE ADLKTMVETK KVTSSGVLLL DNYTDRIQVL RNMVHCADLS NPTKSLELYR DATA SEQUENCE QWTDRIMEEF FQQGDKERER GMEISPMCDK HTASVEKSQV GFIDYIVHPL DATA SEQUENCE WETWADLVQP DAQDILDTLE DNRNWYQSMI PQ 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 155 R HA 0.000 nan 4.340 nan 0.000 0.208 155 R C 0.000 176.155 176.300 -0.241 0.000 0.893 155 R CA 0.000 55.944 56.100 -0.259 0.000 0.921 155 R CB 0.000 30.071 30.300 -0.381 0.000 0.687 156 F N 1.282 121.248 119.950 0.027 0.000 2.604 156 F HA 0.230 4.758 4.527 0.003 0.000 0.298 156 F C 1.898 177.759 175.800 0.101 0.000 1.131 156 F CA 1.640 59.671 58.000 0.052 0.000 1.457 156 F CB 0.097 39.140 39.000 0.071 0.000 1.095 156 F HN 0.383 nan 8.300 nan 0.000 0.574 157 G N 0.089 109.020 108.800 0.219 0.000 2.189 157 G HA2 -0.315 3.646 3.960 0.003 0.000 0.267 157 G HA3 -0.315 3.646 3.960 0.003 0.000 0.267 157 G C 0.383 175.501 174.900 0.363 0.000 0.975 157 G CA 0.293 45.507 45.100 0.189 0.000 0.644 157 G HN 0.206 nan 8.290 nan 0.000 0.537 158 V N 2.204 122.341 119.914 0.372 0.000 2.673 158 V HA 0.297 4.418 4.120 0.003 0.000 0.303 158 V C 1.058 177.262 176.094 0.182 0.000 1.046 158 V CA -0.031 62.419 62.300 0.250 0.000 1.126 158 V CB 0.835 32.756 31.823 0.164 0.000 0.934 158 V HN 0.755 nan 8.190 nan 0.000 0.487 159 N N 3.372 122.149 118.700 0.129 0.000 2.424 159 N HA 0.090 4.831 4.740 0.003 0.000 0.257 159 N C 0.899 176.447 175.510 0.064 0.000 1.250 159 N CA 0.291 53.405 53.050 0.106 0.000 0.946 159 N CB 0.748 39.295 38.487 0.100 0.000 1.175 159 N HN 0.541 nan 8.380 nan 0.000 0.477 160 T N -0.024 114.560 114.554 0.051 0.000 2.720 160 T HA -0.175 4.177 4.350 0.003 0.000 0.268 160 T C 1.894 176.588 174.700 -0.011 0.000 1.037 160 T CA 2.610 64.723 62.100 0.021 0.000 1.144 160 T CB -0.844 68.034 68.868 0.017 0.000 0.864 160 T HN 0.759 nan 8.240 nan 0.000 0.444 161 E N 2.304 122.509 120.200 0.008 0.000 2.031 161 E HA -0.231 4.121 4.350 0.003 0.000 0.193 161 E C 1.820 178.414 176.600 -0.010 0.000 0.994 161 E CA 1.812 58.211 56.400 -0.002 0.000 0.800 161 E CB -1.436 28.311 29.700 0.078 0.000 0.752 161 E HN 0.827 nan 8.360 nan 0.000 0.447 162 N N 0.051 118.787 118.700 0.060 0.000 2.272 162 N HA -0.128 4.614 4.740 0.003 0.000 0.185 162 N C 1.994 177.444 175.510 -0.099 0.000 1.014 162 N CA 1.028 54.088 53.050 0.016 0.000 0.870 162 N CB -0.092 38.442 38.487 0.078 0.000 0.975 162 N HN 0.624 nan 8.380 nan 0.000 0.433 163 E N 0.887 121.049 120.200 -0.062 0.000 2.118 163 E HA -0.239 4.113 4.350 0.003 0.000 0.195 163 E C 0.821 177.343 176.600 -0.129 0.000 0.992 163 E CA 1.238 57.601 56.400 -0.061 0.000 0.804 163 E CB 0.142 29.830 29.700 -0.019 0.000 0.741 163 E HN 0.303 nan 8.360 nan 0.000 0.458 164 D N -0.537 119.731 120.400 -0.221 0.000 2.103 164 D HA -0.129 4.512 4.640 0.003 0.000 0.199 164 D C 1.906 177.993 176.300 -0.354 0.000 0.978 164 D CA 0.928 54.752 54.000 -0.294 0.000 0.829 164 D CB -0.331 40.232 40.800 -0.395 0.000 0.981 164 D HN 0.333 nan 8.370 nan 0.000 0.464 165 H N 0.049 118.901 119.070 -0.364 0.000 2.321 165 H HA -0.093 4.465 4.556 0.003 0.000 0.300 165 H C 2.213 177.253 175.328 -0.481 0.000 1.087 165 H CA 0.725 56.414 56.048 -0.597 0.000 1.319 165 H CB -0.500 28.458 29.762 -1.339 0.000 1.379 165 H HN 0.118 nan 8.280 nan 0.000 0.501 166 L N 1.125 122.181 121.223 -0.278 0.000 2.083 166 L HA -0.034 4.307 4.340 0.003 0.000 0.209 166 L C 2.507 179.358 176.870 -0.031 0.000 1.083 166 L CA 1.741 56.555 54.840 -0.043 0.000 0.752 166 L CB -0.806 41.253 42.059 0.000 0.000 0.899 166 L HN 0.168 nan 8.230 nan 0.000 0.433 167 A N -0.594 122.184 122.820 -0.068 0.000 1.930 167 A HA -0.233 4.089 4.320 0.003 0.000 0.217 167 A C 2.454 180.018 177.584 -0.033 0.000 1.175 167 A CA 1.823 53.833 52.037 -0.046 0.000 0.627 167 A CB -0.574 18.391 19.000 -0.057 0.000 0.815 167 A HN 0.521 nan 8.150 nan 0.000 0.443 168 K N -0.425 119.946 120.400 -0.047 0.000 2.025 168 K HA -0.202 4.120 4.320 0.003 0.000 0.207 168 K C 1.981 178.592 176.600 0.018 0.000 1.049 168 K CA 1.699 57.975 56.287 -0.019 0.000 0.933 168 K CB -0.171 32.314 32.500 -0.024 0.000 0.714 168 K HN 0.344 nan 8.250 nan 0.000 0.438 169 E N 0.906 121.132 120.200 0.042 0.000 2.118 169 E HA -0.138 4.214 4.350 0.003 0.000 0.195 169 E C 1.714 178.345 176.600 0.053 0.000 0.992 169 E CA 1.147 57.593 56.400 0.076 0.000 0.804 169 E CB -0.096 29.688 29.700 0.140 0.000 0.741 169 E HN 0.338 nan 8.360 nan 0.000 0.458 170 L N 0.522 121.766 121.223 0.035 0.000 2.622 170 L HA -0.067 4.275 4.340 0.003 0.000 0.233 170 L C 1.736 178.625 176.870 0.033 0.000 1.156 170 L CA 0.542 55.400 54.840 0.029 0.000 0.866 170 L CB -0.266 41.799 42.059 0.010 0.000 0.980 170 L HN 0.171 nan 8.230 nan 0.000 0.448 171 E N 0.038 120.256 120.200 0.031 0.000 2.208 171 E HA -0.159 4.193 4.350 0.003 0.000 0.193 171 E C 0.816 177.444 176.600 0.047 0.000 0.988 171 E CA 0.743 57.162 56.400 0.032 0.000 0.828 171 E CB 0.118 29.833 29.700 0.024 0.000 0.763 171 E HN 0.492 nan 8.360 nan 0.000 0.478 172 D N 0.593 121.025 120.400 0.053 0.000 2.319 172 D HA -0.036 4.606 4.640 0.003 0.000 0.230 172 D C 1.639 177.990 176.300 0.084 0.000 1.094 172 D CA 0.014 54.054 54.000 0.065 0.000 0.856 172 D CB 0.297 41.134 40.800 0.061 0.000 0.915 172 D HN 0.091 nan 8.370 nan 0.000 0.517 173 L N 1.491 122.768 121.223 0.089 0.000 2.051 173 L HA -0.209 4.132 4.340 0.003 0.000 0.214 173 L C 1.138 178.131 176.870 0.204 0.000 1.076 173 L CA 1.699 56.618 54.840 0.131 0.000 0.758 173 L CB -0.307 41.821 42.059 0.115 0.000 0.890 173 L HN -0.046 nan 8.230 nan 0.000 0.433 174 N N -0.506 118.288 118.700 0.158 0.000 2.268 174 N HA 0.072 4.814 4.740 0.003 0.000 0.204 174 N C -0.302 175.260 175.510 0.087 0.000 1.124 174 N CA 0.261 53.371 53.050 0.100 0.000 0.838 174 N CB 0.149 38.680 38.487 0.073 0.000 0.994 174 N HN 0.440 nan 8.380 nan 0.000 0.489 175 K N -0.568 119.904 120.400 0.119 0.000 2.164 175 K HA 0.158 4.479 4.320 0.003 0.000 0.258 175 K C 0.264 176.993 176.600 0.215 0.000 0.951 175 K CA -0.770 55.606 56.287 0.148 0.000 0.844 175 K CB 1.916 34.484 32.500 0.113 0.000 1.099 175 K HN 0.065 nan 8.250 nan 0.000 0.435 176 W N 2.409 123.715 121.300 0.010 0.000 2.468 176 W HA -0.073 4.588 4.660 0.002 0.000 0.262 176 W C 0.742 177.271 176.519 0.017 0.000 1.241 176 W CA 1.285 58.632 57.345 0.004 0.000 1.232 176 W CB 0.400 29.848 29.460 -0.020 0.000 1.124 176 W HN 0.854 nan 8.180 nan 0.000 0.597 177 G N 0.940 109.846 108.800 0.177 0.000 3.181 177 G HA2 0.034 3.996 3.960 0.003 0.000 0.219 177 G HA3 0.034 3.996 3.960 0.003 0.000 0.219 177 G C 0.206 175.134 174.900 0.046 0.000 1.182 177 G CA -0.516 44.636 45.100 0.088 0.000 0.791 177 G HN 0.114 nan 8.290 nan 0.000 0.537 178 L N 0.826 122.069 121.223 0.033 0.000 2.499 178 L HA 0.199 4.541 4.340 0.003 0.000 0.273 178 L C -0.077 176.803 176.870 0.017 0.000 1.195 178 L CA -0.428 54.429 54.840 0.028 0.000 0.882 178 L CB 0.645 42.720 42.059 0.028 0.000 1.133 178 L HN -0.006 nan 8.230 nan 0.000 0.483 179 N N 4.979 123.701 118.700 0.037 0.000 2.558 179 N HA 0.023 4.764 4.740 0.003 0.000 0.233 179 N C 0.715 176.238 175.510 0.020 0.000 1.038 179 N CA -0.223 52.863 53.050 0.061 0.000 0.934 179 N CB 0.905 39.435 38.487 0.072 0.000 1.175 179 N HN 0.803 nan 8.380 nan 0.000 0.512 180 I N 3.847 124.379 120.570 -0.062 0.000 2.493 180 I HA -0.089 4.082 4.170 0.003 0.000 0.254 180 I C 1.100 177.064 176.117 -0.255 0.000 1.160 180 I CA 1.106 62.301 61.300 -0.174 0.000 1.445 180 I CB -0.168 37.690 38.000 -0.236 0.000 1.086 180 I HN 0.404 nan 8.210 nan 0.000 0.433 181 F N 0.734 120.584 119.950 -0.168 0.000 2.134 181 F HA -0.223 4.306 4.527 0.003 0.000 0.299 181 F C 2.356 178.021 175.800 -0.224 0.000 1.097 181 F CA 1.500 59.362 58.000 -0.229 0.000 1.264 181 F CB -1.022 37.803 39.000 -0.292 0.000 1.001 181 F HN 0.153 nan 8.300 nan 0.000 0.479 182 N N 0.321 119.012 118.700 -0.014 0.000 2.188 182 N HA -0.118 4.623 4.740 0.003 0.000 0.184 182 N C 2.113 177.511 175.510 -0.187 0.000 1.018 182 N CA 1.208 54.153 53.050 -0.176 0.000 0.858 182 N CB -0.765 37.695 38.487 -0.044 0.000 0.989 182 N HN 0.121 nan 8.380 nan 0.000 0.426 183 V N 1.810 121.698 119.914 -0.043 0.000 2.392 183 V HA -0.224 3.898 4.120 0.003 0.000 0.249 183 V C 2.466 178.522 176.094 -0.062 0.000 1.059 183 V CA 1.825 64.125 62.300 -0.000 0.000 1.051 183 V CB -0.963 30.845 31.823 -0.024 0.000 0.658 183 V HN 0.296 nan 8.190 nan 0.000 0.455 184 A N 0.578 123.326 122.820 -0.119 0.000 1.873 184 A HA -0.068 4.254 4.320 0.003 0.000 0.215 184 A C 2.429 179.929 177.584 -0.141 0.000 1.186 184 A CA 1.808 53.774 52.037 -0.118 0.000 0.616 184 A CB -1.223 17.700 19.000 -0.130 0.000 0.823 184 A HN 0.531 nan 8.150 nan 0.000 0.442 185 G N -2.175 106.477 108.800 -0.246 0.000 2.470 185 G HA2 -0.134 3.828 3.960 0.003 0.000 0.220 185 G HA3 -0.134 3.828 3.960 0.003 0.000 0.220 185 G C 1.042 175.739 174.900 -0.338 0.000 1.121 185 G CA 1.016 45.908 45.100 -0.346 0.000 0.766 185 G HN 0.553 nan 8.290 nan 0.000 0.553 186 Y N 0.544 120.787 120.300 -0.094 0.000 2.485 186 Y HA 0.275 4.827 4.550 0.003 0.000 0.260 186 Y C 1.623 177.443 175.900 -0.133 0.000 1.173 186 Y CA -0.497 57.541 58.100 -0.105 0.000 1.252 186 Y CB 0.269 38.703 38.460 -0.044 0.000 1.123 186 Y HN 0.213 nan 8.280 nan 0.000 0.524 187 S N -2.063 113.626 115.700 -0.019 0.000 2.902 187 S HA 0.176 4.647 4.470 0.003 0.000 0.250 187 S C -0.401 174.230 174.600 0.052 0.000 1.046 187 S CA -0.384 57.807 58.200 -0.016 0.000 1.069 187 S CB -0.613 62.565 63.200 -0.038 0.000 0.967 187 S HN 0.406 nan 8.310 nan 0.000 0.530 188 H N 1.930 121.025 119.070 0.042 0.000 2.713 188 H HA -0.167 4.390 4.556 0.003 0.000 0.311 188 H C 0.501 175.835 175.328 0.009 0.000 1.175 188 H CA 1.088 57.154 56.048 0.030 0.000 1.143 188 H CB -1.897 27.896 29.762 0.050 0.000 1.434 188 H HN 0.837 nan 8.280 nan 0.000 0.418 189 N N 0.002 118.732 118.700 0.051 0.000 2.714 189 N HA -0.199 4.542 4.740 0.003 0.000 0.253 189 N C -0.552 174.966 175.510 0.014 0.000 1.024 189 N CA 0.855 53.911 53.050 0.011 0.000 0.726 189 N CB -0.156 38.341 38.487 0.016 0.000 0.908 189 N HN 0.351 nan 8.380 nan 0.000 0.542 190 R N 0.064 120.572 120.500 0.012 0.000 2.795 190 R HA 0.254 4.596 4.340 0.003 0.000 0.320 190 R C -1.772 174.507 176.300 -0.036 0.000 1.223 190 R CA -1.157 54.947 56.100 0.008 0.000 1.305 190 R CB 0.638 30.981 30.300 0.072 0.000 1.318 190 R HN 0.356 nan 8.270 nan 0.000 0.636 191 P HA -0.172 nan 4.420 nan 0.000 0.217 191 P C 1.344 178.588 177.300 -0.094 0.000 1.150 191 P CA 0.642 63.684 63.100 -0.095 0.000 0.832 191 P CB 0.503 32.122 31.700 -0.134 0.000 0.787 192 L N 0.197 121.349 121.223 -0.118 0.000 2.005 192 L HA -0.082 4.259 4.340 0.003 0.000 0.207 192 L C 2.384 179.224 176.870 -0.051 0.000 1.072 192 L CA 2.336 57.103 54.840 -0.122 0.000 0.744 192 L CB -1.711 40.226 42.059 -0.203 0.000 0.895 192 L HN -0.080 nan 8.230 nan 0.000 0.433 193 T N -1.328 113.204 114.554 -0.036 0.000 2.708 193 T HA -0.253 4.099 4.350 0.003 0.000 0.266 193 T C 2.043 176.800 174.700 0.095 0.000 1.037 193 T CA 1.516 63.628 62.100 0.020 0.000 1.146 193 T CB -0.877 68.028 68.868 0.062 0.000 0.865 193 T HN 0.624 nan 8.240 nan 0.000 0.435 194 C N 0.949 120.247 119.300 -0.004 0.000 2.442 194 C HA -0.041 4.420 4.460 0.003 0.000 0.279 194 C C 2.541 177.545 174.990 0.023 0.000 1.237 194 C CA 0.475 59.435 59.018 -0.097 0.000 1.722 194 C CB -1.321 26.316 27.740 -0.173 0.000 2.056 194 C HN 0.524 nan 8.230 nan 0.000 0.469 195 I N 0.716 121.294 120.570 0.014 0.000 2.361 195 I HA -0.144 4.028 4.170 0.003 0.000 0.251 195 I C 2.321 178.506 176.117 0.114 0.000 1.133 195 I CA 1.658 62.980 61.300 0.036 0.000 1.413 195 I CB -0.355 37.642 38.000 -0.004 0.000 1.073 195 I HN 0.322 nan 8.210 nan 0.000 0.424 196 M N -1.329 118.380 119.600 0.182 0.000 2.132 196 M HA -0.216 4.266 4.480 0.003 0.000 0.263 196 M C 2.303 178.900 176.300 0.496 0.000 1.065 196 M CA 1.635 57.136 55.300 0.335 0.000 1.122 196 M CB -1.356 31.416 32.600 0.285 0.000 1.365 196 M HN 0.286 nan 8.290 nan 0.000 0.411 197 Y N 1.256 121.770 120.300 0.357 0.000 2.128 197 Y HA -0.177 4.374 4.550 0.002 0.000 0.284 197 Y C 2.437 178.421 175.900 0.139 0.000 1.154 197 Y CA 1.666 59.948 58.100 0.303 0.000 1.149 197 Y CB -0.763 37.906 38.460 0.348 0.000 0.976 197 Y HN 0.220 nan 8.280 nan 0.000 0.505 198 A N 0.195 123.075 122.820 0.101 0.000 1.883 198 A HA -0.194 4.128 4.320 0.003 0.000 0.217 198 A C 2.393 179.940 177.584 -0.062 0.000 1.186 198 A CA 2.082 54.093 52.037 -0.043 0.000 0.624 198 A CB -1.163 17.830 19.000 -0.011 0.000 0.822 198 A HN 0.525 nan 8.150 nan 0.000 0.444 199 I N -2.083 118.472 120.570 -0.026 0.000 2.226 199 I HA -0.222 3.949 4.170 0.003 0.000 0.245 199 I C 2.205 178.271 176.117 -0.086 0.000 1.100 199 I CA 1.226 62.409 61.300 -0.194 0.000 1.374 199 I CB -0.357 37.530 38.000 -0.188 0.000 1.057 199 I HN 0.266 nan 8.210 nan 0.000 0.413 200 F N 1.126 120.978 119.950 -0.163 0.000 2.234 200 F HA -0.192 4.336 4.527 0.002 0.000 0.299 200 F C 2.641 178.315 175.800 -0.209 0.000 1.087 200 F CA 1.380 59.258 58.000 -0.203 0.000 1.340 200 F CB -0.507 38.227 39.000 -0.443 0.000 1.031 200 F HN 0.093 nan 8.300 nan 0.000 0.500 201 Q N -0.551 119.187 119.800 -0.105 0.000 2.049 201 Q HA -0.206 4.136 4.340 0.003 0.000 0.198 201 Q C 2.115 178.056 176.000 -0.099 0.000 0.971 201 Q CA 1.413 57.124 55.803 -0.152 0.000 0.833 201 Q CB -0.252 28.329 28.738 -0.261 0.000 0.896 201 Q HN 0.237 nan 8.270 nan 0.000 0.434 202 E N 1.236 121.382 120.200 -0.089 0.000 2.130 202 E HA -0.195 4.157 4.350 0.003 0.000 0.196 202 E C 1.197 177.785 176.600 -0.021 0.000 0.998 202 E CA 1.412 57.788 56.400 -0.040 0.000 0.806 202 E CB 0.099 29.788 29.700 -0.020 0.000 0.738 202 E HN 0.144 nan 8.360 nan 0.000 0.459 203 R N -0.286 120.176 120.500 -0.062 0.000 2.362 203 R HA 0.086 4.428 4.340 0.003 0.000 0.227 203 R C 0.019 176.277 176.300 -0.069 0.000 0.905 203 R CA 0.583 56.653 56.100 -0.051 0.000 1.067 203 R CB 0.233 30.482 30.300 -0.086 0.000 1.078 203 R HN 0.086 nan 8.270 nan 0.000 0.516 204 D N 0.291 120.648 120.400 -0.072 0.000 2.837 204 D HA -0.191 4.451 4.640 0.003 0.000 0.230 204 D C 0.525 176.790 176.300 -0.059 0.000 1.152 204 D CA 0.478 54.442 54.000 -0.060 0.000 0.736 204 D CB -0.926 39.843 40.800 -0.051 0.000 1.084 204 D HN 0.257 nan 8.370 nan 0.000 0.429 205 L N -0.529 120.646 121.223 -0.080 0.000 2.093 205 L HA -0.103 4.239 4.340 0.003 0.000 0.208 205 L C 2.569 179.543 176.870 0.173 0.000 1.085 205 L CA 0.695 55.535 54.840 -0.000 0.000 0.755 205 L CB -0.295 41.548 42.059 -0.359 0.000 0.904 205 L HN 0.270 nan 8.230 nan 0.000 0.435 206 L N -0.491 120.817 121.223 0.142 0.000 2.042 206 L HA -0.235 4.106 4.340 0.003 0.000 0.210 206 L C 2.776 179.708 176.870 0.104 0.000 1.076 206 L CA 1.232 56.163 54.840 0.151 0.000 0.749 206 L CB -0.605 41.498 42.059 0.074 0.000 0.893 206 L HN 0.228 nan 8.230 nan 0.000 0.432 207 K N -0.316 120.104 120.400 0.034 0.000 2.025 207 K HA -0.074 4.247 4.320 0.003 0.000 0.207 207 K C 2.138 178.703 176.600 -0.058 0.000 1.049 207 K CA 1.666 57.950 56.287 -0.005 0.000 0.933 207 K CB -0.744 31.739 32.500 -0.028 0.000 0.714 207 K HN 0.278 nan 8.250 nan 0.000 0.438 208 T N 0.794 115.263 114.554 -0.142 0.000 2.759 208 T HA -0.118 4.234 4.350 0.003 0.000 0.269 208 T C 1.168 175.549 174.700 -0.532 0.000 1.042 208 T CA 1.297 63.163 62.100 -0.391 0.000 1.140 208 T CB -0.176 68.326 68.868 -0.610 0.000 0.864 208 T HN 0.083 nan 8.240 nan 0.000 0.455 209 F N 0.505 120.486 119.950 0.052 0.000 2.668 209 F HA 0.440 4.968 4.527 0.003 0.000 0.301 209 F C 0.714 176.563 175.800 0.082 0.000 1.106 209 F CA -0.843 57.204 58.000 0.078 0.000 1.289 209 F CB -0.178 38.897 39.000 0.125 0.000 1.006 209 F HN -0.167 nan 8.300 nan 0.000 0.535 210 R N 1.208 121.802 120.500 0.158 0.000 3.188 210 R HA -0.188 4.153 4.340 0.003 0.000 0.247 210 R C -0.864 175.520 176.300 0.140 0.000 0.918 210 R CA 0.407 56.578 56.100 0.119 0.000 0.629 210 R CB -2.270 28.085 30.300 0.090 0.000 1.087 210 R HN 0.326 nan 8.270 nan 0.000 0.462 211 I N 1.090 121.758 120.570 0.163 0.000 2.354 211 I HA 0.113 4.285 4.170 0.003 0.000 0.286 211 I C 1.051 177.245 176.117 0.128 0.000 1.007 211 I CA -0.516 60.878 61.300 0.156 0.000 1.167 211 I CB 1.718 39.847 38.000 0.216 0.000 1.320 211 I HN 0.218 nan 8.210 nan 0.000 0.458 212 S N 3.540 119.296 115.700 0.094 0.000 2.584 212 S HA 0.148 4.619 4.470 0.003 0.000 0.270 212 S C 1.118 175.790 174.600 0.120 0.000 1.346 212 S CA -0.517 57.730 58.200 0.079 0.000 1.018 212 S CB 1.456 64.673 63.200 0.027 0.000 0.899 212 S HN 0.602 nan 8.310 nan 0.000 0.542 213 S N 0.924 116.701 115.700 0.127 0.000 2.399 213 S HA -0.136 4.335 4.470 0.003 0.000 0.231 213 S C 1.588 176.222 174.600 0.056 0.000 1.022 213 S CA 1.198 59.495 58.200 0.162 0.000 0.983 213 S CB -0.638 62.669 63.200 0.178 0.000 0.803 213 S HN 0.885 nan 8.310 nan 0.000 0.480 214 D N 1.199 121.605 120.400 0.009 0.000 2.092 214 D HA -0.126 4.516 4.640 0.003 0.000 0.193 214 D C 1.798 178.085 176.300 -0.021 0.000 0.994 214 D CA 1.618 55.591 54.000 -0.044 0.000 0.828 214 D CB -0.222 40.526 40.800 -0.087 0.000 0.963 214 D HN 0.312 nan 8.370 nan 0.000 0.450 215 T N 0.152 114.710 114.554 0.007 0.000 2.708 215 T HA -0.149 4.203 4.350 0.003 0.000 0.266 215 T C 1.727 176.467 174.700 0.067 0.000 1.037 215 T CA 0.965 63.085 62.100 0.033 0.000 1.146 215 T CB -0.621 68.265 68.868 0.029 0.000 0.865 215 T HN 0.166 nan 8.240 nan 0.000 0.435 216 F N 1.801 121.725 119.950 -0.044 0.000 2.095 216 F HA -0.094 4.435 4.527 0.002 0.000 0.298 216 F C 1.977 177.743 175.800 -0.056 0.000 1.104 216 F CA 1.031 58.996 58.000 -0.058 0.000 1.232 216 F CB -0.306 38.668 39.000 -0.044 0.000 0.987 216 F HN 0.021 nan 8.300 nan 0.000 0.475 217 I N -0.206 120.336 120.570 -0.046 0.000 2.315 217 I HA -0.230 3.942 4.170 0.003 0.000 0.248 217 I C 2.291 178.308 176.117 -0.166 0.000 1.117 217 I CA 1.505 62.695 61.300 -0.184 0.000 1.404 217 I CB -1.928 35.906 38.000 -0.275 0.000 1.071 217 I HN 0.167 nan 8.210 nan 0.000 0.419 218 T N 0.408 114.905 114.554 -0.095 0.000 2.746 218 T HA -0.231 4.121 4.350 0.003 0.000 0.267 218 T C 1.865 176.521 174.700 -0.073 0.000 1.039 218 T CA 1.501 63.568 62.100 -0.056 0.000 1.142 218 T CB -0.498 68.383 68.868 0.023 0.000 0.866 218 T HN 0.319 nan 8.240 nan 0.000 0.444 219 Y N 1.578 121.763 120.300 -0.192 0.000 2.133 219 Y HA -0.127 4.425 4.550 0.004 0.000 0.287 219 Y C 2.305 178.052 175.900 -0.254 0.000 1.134 219 Y CA 1.279 59.247 58.100 -0.219 0.000 1.133 219 Y CB -0.346 37.949 38.460 -0.276 0.000 0.987 219 Y HN -0.008 nan 8.280 nan 0.000 0.502 220 M N -0.408 118.953 119.600 -0.397 0.000 2.149 220 M HA -0.255 4.227 4.480 0.003 0.000 0.261 220 M C 1.986 178.109 176.300 -0.294 0.000 1.064 220 M CA 1.546 56.588 55.300 -0.430 0.000 1.102 220 M CB -1.015 31.296 32.600 -0.482 0.000 1.369 220 M HN 0.415 nan 8.290 nan 0.000 0.408 221 M N -0.942 118.531 119.600 -0.212 0.000 2.319 221 M HA -0.080 4.401 4.480 0.003 0.000 0.265 221 M C 1.989 178.222 176.300 -0.113 0.000 1.068 221 M CA 1.306 56.535 55.300 -0.117 0.000 1.118 221 M CB -1.507 31.044 32.600 -0.082 0.000 1.395 221 M HN 0.247 nan 8.290 nan 0.000 0.435 222 T N 1.177 115.617 114.554 -0.191 0.000 2.812 222 T HA -0.065 4.287 4.350 0.003 0.000 0.264 222 T C 1.845 176.450 174.700 -0.159 0.000 1.042 222 T CA 0.836 62.849 62.100 -0.145 0.000 1.140 222 T CB -0.217 68.523 68.868 -0.213 0.000 0.870 222 T HN 0.231 nan 8.240 nan 0.000 0.445 223 L N 1.474 122.442 121.223 -0.424 0.000 2.017 223 L HA -0.014 4.328 4.340 0.003 0.000 0.208 223 L C 2.466 179.341 176.870 0.008 0.000 1.073 223 L CA 1.966 56.596 54.840 -0.351 0.000 0.745 223 L CB -0.544 41.187 42.059 -0.547 0.000 0.894 223 L HN 0.231 nan 8.230 nan 0.000 0.432 224 E N -0.813 119.382 120.200 -0.009 0.000 2.118 224 E HA -0.278 4.073 4.350 0.003 0.000 0.195 224 E C 1.693 178.385 176.600 0.152 0.000 0.992 224 E CA 1.516 57.970 56.400 0.089 0.000 0.804 224 E CB -0.134 29.556 29.700 -0.016 0.000 0.741 224 E HN 0.509 nan 8.360 nan 0.000 0.458 225 D N -0.817 119.648 120.400 0.108 0.000 2.310 225 D HA -0.107 4.534 4.640 0.003 0.000 0.212 225 D C 0.783 177.111 176.300 0.047 0.000 0.965 225 D CA 0.795 54.840 54.000 0.075 0.000 0.879 225 D CB -0.004 40.822 40.800 0.043 0.000 0.921 225 D HN 0.355 nan 8.370 nan 0.000 0.510 226 H N -1.911 117.176 119.070 0.030 0.000 2.539 226 H HA 0.146 4.703 4.556 0.003 0.000 0.269 226 H C -0.443 174.909 175.328 0.039 0.000 0.980 226 H CA -0.019 56.038 56.048 0.015 0.000 1.152 226 H CB -0.076 29.640 29.762 -0.078 0.000 1.407 226 H HN 0.082 nan 8.280 nan 0.000 0.564 227 Y N 0.827 121.218 120.300 0.151 0.000 2.320 227 Y HA 0.153 4.704 4.550 0.002 0.000 0.334 227 Y C 0.428 176.461 175.900 0.222 0.000 1.055 227 Y CA -0.558 57.620 58.100 0.130 0.000 1.143 227 Y CB 0.515 38.993 38.460 0.031 0.000 1.193 227 Y HN 0.247 nan 8.280 nan 0.000 0.477 228 H N 1.685 120.846 119.070 0.152 0.000 2.878 228 H HA 0.047 4.604 4.556 0.003 0.000 0.290 228 H C 0.967 176.352 175.328 0.096 0.000 1.065 228 H CA 0.112 56.218 56.048 0.096 0.000 1.477 228 H CB 1.025 30.841 29.762 0.089 0.000 1.484 228 H HN 0.815 nan 8.280 nan 0.000 0.504 229 S N 1.990 117.792 115.700 0.169 0.000 2.447 229 S HA -0.181 4.290 4.470 0.003 0.000 0.233 229 S C 1.309 175.965 174.600 0.092 0.000 1.006 229 S CA 1.071 59.333 58.200 0.103 0.000 0.957 229 S CB 0.023 63.257 63.200 0.056 0.000 0.773 229 S HN 0.770 nan 8.310 nan 0.000 0.507 230 D N 1.053 121.518 120.400 0.107 0.000 2.340 230 D HA 0.081 4.722 4.640 0.003 0.000 0.220 230 D C 0.140 176.507 176.300 0.110 0.000 1.039 230 D CA -0.127 53.925 54.000 0.088 0.000 0.866 230 D CB -0.299 40.541 40.800 0.066 0.000 0.913 230 D HN 0.316 nan 8.370 nan 0.000 0.523 231 V N 1.356 121.356 119.914 0.145 0.000 2.406 231 V HA 0.387 4.508 4.120 0.003 0.000 0.272 231 V C 1.597 177.747 176.094 0.094 0.000 1.043 231 V CA -0.204 62.177 62.300 0.134 0.000 0.915 231 V CB 1.000 32.920 31.823 0.161 0.000 0.988 231 V HN 0.205 nan 8.190 nan 0.000 0.466 232 A N 4.503 127.368 122.820 0.075 0.000 1.892 232 A HA -0.225 4.097 4.320 0.003 0.000 0.218 232 A C 1.826 179.452 177.584 0.071 0.000 1.188 232 A CA 2.341 54.412 52.037 0.055 0.000 0.631 232 A CB -0.431 18.585 19.000 0.025 0.000 0.822 232 A HN 0.938 nan 8.150 nan 0.000 0.447 233 Y N -1.125 119.105 120.300 -0.116 0.000 2.447 233 Y HA 0.193 4.745 4.550 0.003 0.000 0.286 233 Y C 0.974 176.695 175.900 -0.299 0.000 1.153 233 Y CA 0.627 58.587 58.100 -0.233 0.000 1.241 233 Y CB 0.082 38.252 38.460 -0.485 0.000 1.284 233 Y HN 0.379 nan 8.280 nan 0.000 0.520 234 H N 2.090 121.093 119.070 -0.112 0.000 3.775 234 H HA 0.150 4.707 4.556 0.003 0.000 0.200 234 H C -0.703 174.624 175.328 -0.002 0.000 1.655 234 H CA 0.014 55.934 56.048 -0.213 0.000 1.359 234 H CB -1.200 28.238 29.762 -0.540 0.000 1.643 234 H HN 0.403 nan 8.280 nan 0.000 0.706 235 N N -1.688 117.041 118.700 0.048 0.000 2.813 235 N HA 0.102 4.844 4.740 0.003 0.000 0.320 235 N C 1.172 176.603 175.510 -0.133 0.000 1.315 235 N CA -0.351 52.769 53.050 0.117 0.000 0.871 235 N CB 0.404 38.924 38.487 0.054 0.000 1.241 235 N HN 0.062 nan 8.380 nan 0.000 0.602 236 S N -0.945 114.602 115.700 -0.256 0.000 2.419 236 S HA -0.162 4.310 4.470 0.003 0.000 0.235 236 S C 1.555 175.907 174.600 -0.413 0.000 1.019 236 S CA 0.623 58.456 58.200 -0.611 0.000 0.982 236 S CB -0.579 62.419 63.200 -0.336 0.000 0.789 236 S HN 0.482 nan 8.310 nan 0.000 0.490 237 L N 1.593 122.672 121.223 -0.239 0.000 2.083 237 L HA -0.025 4.317 4.340 0.003 0.000 0.209 237 L C 2.491 179.274 176.870 -0.144 0.000 1.083 237 L CA 2.209 56.935 54.840 -0.190 0.000 0.752 237 L CB -0.882 41.075 42.059 -0.170 0.000 0.899 237 L HN 0.550 nan 8.230 nan 0.000 0.433 238 H N -0.726 118.160 119.070 -0.306 0.000 2.389 238 H HA -0.022 4.535 4.556 0.003 0.000 0.299 238 H C 2.015 177.135 175.328 -0.346 0.000 1.081 238 H CA 1.554 57.309 56.048 -0.488 0.000 1.345 238 H CB -0.077 29.234 29.762 -0.752 0.000 1.393 238 H HN 0.361 nan 8.280 nan 0.000 0.520 239 A N 0.993 123.511 122.820 -0.504 0.000 1.898 239 A HA -0.012 4.310 4.320 0.003 0.000 0.216 239 A C 2.642 180.014 177.584 -0.353 0.000 1.181 239 A CA 1.635 53.392 52.037 -0.466 0.000 0.620 239 A CB -1.354 17.198 19.000 -0.746 0.000 0.819 239 A HN 0.625 nan 8.150 nan 0.000 0.442 240 A N 0.130 122.753 122.820 -0.327 0.000 1.883 240 A HA -0.234 4.088 4.320 0.003 0.000 0.217 240 A C 1.866 179.330 177.584 -0.201 0.000 1.186 240 A CA 2.285 54.192 52.037 -0.216 0.000 0.624 240 A CB -0.808 18.076 19.000 -0.194 0.000 0.822 240 A HN 0.539 nan 8.150 nan 0.000 0.444 241 D N -0.505 119.747 120.400 -0.246 0.000 2.104 241 D HA -0.134 4.508 4.640 0.003 0.000 0.194 241 D C 1.779 177.897 176.300 -0.304 0.000 0.994 241 D CA 1.712 55.561 54.000 -0.250 0.000 0.830 241 D CB -0.160 40.474 40.800 -0.276 0.000 0.959 241 D HN 0.146 nan 8.370 nan 0.000 0.452 242 V N 0.580 120.254 119.914 -0.400 0.000 2.427 242 V HA -0.164 3.958 4.120 0.003 0.000 0.248 242 V C 2.533 178.504 176.094 -0.204 0.000 1.051 242 V CA 1.638 63.722 62.300 -0.360 0.000 1.048 242 V CB -0.870 30.640 31.823 -0.521 0.000 0.666 242 V HN 0.340 nan 8.190 nan 0.000 0.456 243 A N -0.713 122.017 122.820 -0.149 0.000 1.858 243 A HA -0.268 4.053 4.320 0.003 0.000 0.216 243 A C 2.268 179.870 177.584 0.030 0.000 1.190 243 A CA 1.897 53.915 52.037 -0.032 0.000 0.617 243 A CB -0.606 18.392 19.000 -0.002 0.000 0.827 243 A HN 0.476 nan 8.150 nan 0.000 0.443 244 Q N 0.197 119.996 119.800 -0.001 0.000 2.084 244 Q HA -0.143 4.198 4.340 0.003 0.000 0.202 244 Q C 2.262 178.307 176.000 0.076 0.000 0.978 244 Q CA 2.064 57.905 55.803 0.064 0.000 0.844 244 Q CB -0.288 28.448 28.738 -0.002 0.000 0.898 244 Q HN 0.587 nan 8.270 nan 0.000 0.426 245 S N -0.121 115.547 115.700 -0.053 0.000 2.383 245 S HA -0.084 4.388 4.470 0.003 0.000 0.227 245 S C 1.931 176.628 174.600 0.161 0.000 1.026 245 S CA 1.502 59.675 58.200 -0.044 0.000 0.981 245 S CB -0.254 62.788 63.200 -0.263 0.000 0.818 245 S HN 0.465 nan 8.310 nan 0.000 0.472 246 T N 0.645 115.245 114.554 0.077 0.000 2.821 246 T HA -0.126 4.225 4.350 0.003 0.000 0.267 246 T C 1.712 176.498 174.700 0.143 0.000 1.046 246 T CA 1.610 63.755 62.100 0.074 0.000 1.139 246 T CB -0.410 68.466 68.868 0.013 0.000 0.871 246 T HN 0.578 nan 8.240 nan 0.000 0.454 247 H N 1.101 120.218 119.070 0.079 0.000 2.387 247 H HA 0.002 4.560 4.556 0.003 0.000 0.299 247 H C 1.906 177.312 175.328 0.130 0.000 1.090 247 H CA 1.272 57.374 56.048 0.091 0.000 1.332 247 H CB -0.581 29.231 29.762 0.083 0.000 1.386 247 H HN 0.160 nan 8.280 nan 0.000 0.516 248 V N 0.520 120.416 119.914 -0.029 0.000 2.323 248 V HA -0.171 3.950 4.120 0.003 0.000 0.244 248 V C 2.737 178.884 176.094 0.088 0.000 1.041 248 V CA 1.536 63.828 62.300 -0.014 0.000 1.025 248 V CB -0.592 31.395 31.823 0.272 0.000 0.656 248 V HN 0.378 nan 8.190 nan 0.000 0.451 249 L N -0.585 120.754 121.223 0.194 0.000 2.127 249 L HA -0.189 4.152 4.340 0.003 0.000 0.211 249 L C 2.357 179.359 176.870 0.220 0.000 1.089 249 L CA 1.371 56.336 54.840 0.208 0.000 0.757 249 L CB -0.505 41.645 42.059 0.153 0.000 0.899 249 L HN 0.314 nan 8.230 nan 0.000 0.434 250 L N -1.098 120.217 121.223 0.154 0.000 2.201 250 L HA -0.141 4.200 4.340 0.003 0.000 0.212 250 L C 2.123 179.098 176.870 0.176 0.000 1.105 250 L CA 0.791 55.741 54.840 0.183 0.000 0.775 250 L CB -0.162 41.976 42.059 0.132 0.000 0.913 250 L HN 0.152 nan 8.230 nan 0.000 0.440 251 S N -1.772 113.980 115.700 0.086 0.000 2.605 251 S HA -0.004 4.467 4.470 0.003 0.000 0.217 251 S C 0.857 175.494 174.600 0.061 0.000 0.958 251 S CA -0.046 58.186 58.200 0.054 0.000 0.919 251 S CB -0.092 63.092 63.200 -0.026 0.000 0.780 251 S HN 0.313 nan 8.310 nan 0.000 0.507 252 T N 3.412 118.026 114.554 0.101 0.000 2.934 252 T HA 0.076 4.427 4.350 0.003 0.000 0.306 252 T C -1.628 173.098 174.700 0.044 0.000 1.042 252 T CA -1.322 60.827 62.100 0.082 0.000 1.145 252 T CB 0.638 69.596 68.868 0.149 0.000 0.982 252 T HN 0.012 nan 8.240 nan 0.000 0.544 253 P HA -0.154 nan 4.420 nan 0.000 0.215 253 P C 1.261 178.542 177.300 -0.032 0.000 1.163 253 P CA 1.635 64.728 63.100 -0.011 0.000 0.894 253 P CB -0.045 31.643 31.700 -0.020 0.000 0.791 254 A N -1.506 121.282 122.820 -0.053 0.000 2.186 254 A HA -0.116 4.206 4.320 0.003 0.000 0.219 254 A C 1.819 179.343 177.584 -0.100 0.000 1.159 254 A CA 1.297 53.280 52.037 -0.090 0.000 0.680 254 A CB -1.312 17.606 19.000 -0.136 0.000 0.787 254 A HN 0.202 nan 8.150 nan 0.000 0.467 255 L N -0.478 120.710 121.223 -0.058 0.000 2.857 255 L HA 0.143 4.484 4.340 0.003 0.000 0.249 255 L C 0.254 177.079 176.870 -0.075 0.000 1.172 255 L CA -0.415 54.376 54.840 -0.081 0.000 0.980 255 L CB 0.189 42.291 42.059 0.072 0.000 1.299 255 L HN 0.287 nan 8.230 nan 0.000 0.535 256 D N 1.770 122.144 120.400 -0.044 0.000 2.493 256 D HA 0.019 4.660 4.640 0.003 0.000 0.240 256 D C 1.067 177.333 176.300 -0.056 0.000 1.142 256 D CA 1.082 55.066 54.000 -0.025 0.000 0.872 256 D CB 1.109 41.897 40.800 -0.020 0.000 1.173 256 D HN 0.269 nan 8.370 nan 0.000 0.467 257 A N 2.697 125.500 122.820 -0.028 0.000 2.829 257 A HA -0.225 4.097 4.320 0.003 0.000 0.267 257 A C 1.460 178.989 177.584 -0.092 0.000 1.370 257 A CA 1.235 53.251 52.037 -0.036 0.000 0.900 257 A CB -1.737 17.244 19.000 -0.032 0.000 1.044 257 A HN 0.460 nan 8.150 nan 0.000 0.691 258 V N -1.910 117.885 119.914 -0.198 0.000 2.500 258 V HA 0.138 4.260 4.120 0.003 0.000 0.243 258 V C 1.126 176.981 176.094 -0.398 0.000 1.039 258 V CA 1.560 63.626 62.300 -0.389 0.000 1.053 258 V CB -0.369 31.036 31.823 -0.697 0.000 0.695 258 V HN 0.518 nan 8.190 nan 0.000 0.463 259 F N 1.230 121.205 119.950 0.041 0.000 2.385 259 F HA 0.480 5.008 4.527 0.002 0.000 0.336 259 F C 1.068 176.903 175.800 0.059 0.000 1.100 259 F CA -1.020 57.014 58.000 0.056 0.000 1.116 259 F CB 0.624 39.664 39.000 0.067 0.000 1.166 259 F HN -0.008 nan 8.300 nan 0.000 0.511 260 T N -2.055 112.661 114.554 0.271 0.000 2.754 260 T HA 0.104 4.456 4.350 0.003 0.000 0.286 260 T C 0.853 175.673 174.700 0.201 0.000 0.997 260 T CA -0.677 61.533 62.100 0.184 0.000 0.982 260 T CB 0.744 69.710 68.868 0.162 0.000 1.027 260 T HN 0.534 nan 8.240 nan 0.000 0.529 261 D N -0.161 120.349 120.400 0.183 0.000 2.178 261 D HA -0.065 4.576 4.640 0.003 0.000 0.202 261 D C 1.937 178.467 176.300 0.384 0.000 0.974 261 D CA 0.698 54.845 54.000 0.245 0.000 0.841 261 D CB -0.162 40.728 40.800 0.150 0.000 0.953 261 D HN 0.398 nan 8.370 nan 0.000 0.478 262 L N 1.549 122.992 121.223 0.367 0.000 2.046 262 L HA -0.158 4.184 4.340 0.003 0.000 0.208 262 L C 1.995 178.902 176.870 0.063 0.000 1.077 262 L CA 1.716 56.669 54.840 0.189 0.000 0.747 262 L CB -0.337 41.809 42.059 0.146 0.000 0.896 262 L HN -0.062 nan 8.230 nan 0.000 0.432 263 E N -0.453 119.817 120.200 0.117 0.000 2.110 263 E HA -0.223 4.128 4.350 0.003 0.000 0.193 263 E C 2.273 178.877 176.600 0.008 0.000 0.988 263 E CA 1.591 58.036 56.400 0.074 0.000 0.804 263 E CB -0.245 29.547 29.700 0.153 0.000 0.745 263 E HN 0.562 nan 8.360 nan 0.000 0.458 264 I N 0.827 121.431 120.570 0.058 0.000 2.226 264 I HA -0.243 3.929 4.170 0.003 0.000 0.245 264 I C 2.473 178.602 176.117 0.021 0.000 1.100 264 I CA 0.545 61.866 61.300 0.034 0.000 1.374 264 I CB -0.132 37.922 38.000 0.090 0.000 1.057 264 I HN 0.126 nan 8.210 nan 0.000 0.413 265 L N 1.161 122.391 121.223 0.011 0.000 2.046 265 L HA -0.144 4.197 4.340 0.003 0.000 0.208 265 L C 2.532 179.456 176.870 0.090 0.000 1.077 265 L CA 2.085 56.914 54.840 -0.018 0.000 0.747 265 L CB -0.682 41.234 42.059 -0.239 0.000 0.896 265 L HN 0.176 nan 8.230 nan 0.000 0.432 266 A N -0.436 122.401 122.820 0.029 0.000 1.873 266 A HA -0.068 4.254 4.320 0.003 0.000 0.215 266 A C 2.453 180.124 177.584 0.146 0.000 1.186 266 A CA 1.739 53.829 52.037 0.089 0.000 0.616 266 A CB -1.228 17.792 19.000 0.033 0.000 0.823 266 A HN 0.559 nan 8.150 nan 0.000 0.442 267 A N -0.318 122.536 122.820 0.057 0.000 1.933 267 A HA -0.048 4.274 4.320 0.003 0.000 0.218 267 A C 2.089 179.720 177.584 0.079 0.000 1.175 267 A CA 1.540 53.591 52.037 0.023 0.000 0.628 267 A CB -0.549 18.403 19.000 -0.080 0.000 0.814 267 A HN 0.506 nan 8.150 nan 0.000 0.444 268 I N -2.218 118.437 120.570 0.142 0.000 2.500 268 I HA -0.114 4.058 4.170 0.003 0.000 0.252 268 I C 2.248 178.542 176.117 0.295 0.000 1.142 268 I CA 0.903 62.326 61.300 0.205 0.000 1.451 268 I CB -0.211 37.928 38.000 0.232 0.000 1.093 268 I HN 0.429 nan 8.210 nan 0.000 0.430 269 F N 1.985 122.064 119.950 0.215 0.000 2.163 269 F HA -0.107 4.422 4.527 0.004 0.000 0.297 269 F C 2.453 178.331 175.800 0.130 0.000 1.094 269 F CA 1.196 59.330 58.000 0.223 0.000 1.290 269 F CB -0.311 38.849 39.000 0.267 0.000 1.017 269 F HN -0.022 nan 8.300 nan 0.000 0.483 270 A N 0.659 123.544 122.820 0.108 0.000 1.883 270 A HA -0.100 4.221 4.320 0.003 0.000 0.217 270 A C 2.447 180.015 177.584 -0.026 0.000 1.186 270 A CA 1.985 54.025 52.037 0.005 0.000 0.624 270 A CB -1.623 17.431 19.000 0.090 0.000 0.822 270 A HN 0.503 nan 8.150 nan 0.000 0.444 271 A N -0.223 122.591 122.820 -0.011 0.000 1.902 271 A HA 0.139 4.461 4.320 0.003 0.000 0.217 271 A C 2.492 180.093 177.584 0.028 0.000 1.181 271 A CA 2.157 54.164 52.037 -0.050 0.000 0.623 271 A CB -1.000 17.957 19.000 -0.072 0.000 0.818 271 A HN 1.114 nan 8.150 nan 0.000 0.443 272 A N 0.235 123.042 122.820 -0.022 0.000 1.972 272 A HA -0.015 4.306 4.320 0.003 0.000 0.219 272 A C 1.987 179.553 177.584 -0.030 0.000 1.169 272 A CA 1.526 53.537 52.037 -0.044 0.000 0.635 272 A CB -0.653 18.325 19.000 -0.037 0.000 0.810 272 A HN 1.072 nan 8.150 nan 0.000 0.446 273 I N -3.804 116.671 120.570 -0.158 0.000 3.956 273 I HA 0.107 4.278 4.170 0.003 0.000 0.333 273 I C 1.852 177.909 176.117 -0.100 0.000 1.302 273 I CA 0.576 61.778 61.300 -0.163 0.000 1.122 273 I CB -0.460 37.277 38.000 -0.438 0.000 1.013 273 I HN 0.439 nan 8.210 nan 0.000 0.405 274 H N 1.029 120.036 119.070 -0.105 0.000 2.518 274 H HA -0.153 4.404 4.556 0.002 0.000 0.294 274 H C 0.013 175.160 175.328 -0.302 0.000 1.083 274 H CA 1.693 57.685 56.048 -0.093 0.000 1.264 274 H CB -0.226 29.517 29.762 -0.032 0.000 1.370 274 H HN 0.435 nan 8.280 nan 0.000 0.560 275 D N 0.855 120.722 120.400 -0.888 0.000 2.620 275 D HA 0.112 4.754 4.640 0.003 0.000 0.260 275 D C -0.155 175.652 176.300 -0.822 0.000 1.367 275 D CA -0.294 53.017 54.000 -1.149 0.000 0.805 275 D CB 0.802 41.324 40.800 -0.463 0.000 1.096 275 D HN 0.118 nan 8.370 nan 0.000 0.488 276 V N 1.479 120.919 119.914 -0.790 0.000 2.694 276 V HA -0.038 4.084 4.120 0.003 0.000 0.306 276 V C 0.727 176.578 176.094 -0.405 0.000 1.054 276 V CA 0.929 62.590 62.300 -1.065 0.000 1.161 276 V CB 0.713 32.162 31.823 -0.624 0.000 0.916 276 V HN 0.394 nan 8.190 nan 0.000 0.490 277 D N 2.980 123.121 120.400 -0.432 0.000 2.945 277 D HA -0.222 4.419 4.640 0.003 0.000 0.225 277 D C 0.145 176.360 176.300 -0.141 0.000 1.158 277 D CA 1.274 55.204 54.000 -0.118 0.000 0.805 277 D CB -1.428 39.414 40.800 0.072 0.000 1.098 277 D HN 0.889 nan 8.370 nan 0.000 0.426 278 H N -0.001 118.907 119.070 -0.269 0.000 2.929 278 H HA 0.144 4.702 4.556 0.003 0.000 0.317 278 H C -1.505 173.605 175.328 -0.364 0.000 1.031 278 H CA -0.390 55.585 56.048 -0.120 0.000 1.466 278 H CB 1.304 31.025 29.762 -0.068 0.000 1.482 278 H HN 0.137 nan 8.280 nan 0.000 0.561 279 P HA 0.078 nan 4.420 nan 0.000 0.245 279 P C 0.617 177.997 177.300 0.132 0.000 1.206 279 P CA 1.156 64.257 63.100 0.002 0.000 0.781 279 P CB 0.572 32.268 31.700 -0.006 0.000 0.994 280 G N -0.181 108.842 108.800 0.372 0.000 2.141 280 G HA2 -0.159 3.803 3.960 0.003 0.000 0.242 280 G HA3 -0.159 3.803 3.960 0.003 0.000 0.242 280 G C 0.033 175.009 174.900 0.127 0.000 0.982 280 G CA 0.079 45.331 45.100 0.253 0.000 0.662 280 G HN 0.566 nan 8.290 nan 0.000 0.527 281 V N -2.040 117.907 119.914 0.055 0.000 3.040 281 V HA 0.959 5.081 4.120 0.003 0.000 0.312 281 V C 0.605 176.705 176.094 0.010 0.000 1.115 281 V CA -0.100 62.126 62.300 -0.124 0.000 0.998 281 V CB 1.518 32.998 31.823 -0.570 0.000 1.042 281 V HN 1.408 nan 8.190 nan 0.000 0.433 282 S N 1.453 117.178 115.700 0.042 0.000 2.624 282 S HA 0.266 4.738 4.470 0.003 0.000 0.263 282 S C 0.760 175.410 174.600 0.084 0.000 1.287 282 S CA -0.064 58.179 58.200 0.072 0.000 0.990 282 S CB 0.434 63.666 63.200 0.053 0.000 0.950 282 S HN 0.813 nan 8.310 nan 0.000 0.561 283 N N 0.601 119.333 118.700 0.052 0.000 2.120 283 N HA -0.127 4.614 4.740 0.003 0.000 0.188 283 N C 1.734 177.283 175.510 0.064 0.000 1.024 283 N CA 1.343 54.417 53.050 0.040 0.000 0.852 283 N CB -0.714 37.790 38.487 0.028 0.000 1.003 283 N HN 0.725 nan 8.380 nan 0.000 0.424 284 Q N 0.200 120.041 119.800 0.069 0.000 2.124 284 Q HA -0.046 4.296 4.340 0.003 0.000 0.202 284 Q C 1.787 177.830 176.000 0.071 0.000 0.977 284 Q CA 1.062 56.897 55.803 0.054 0.000 0.850 284 Q CB -0.532 28.231 28.738 0.042 0.000 0.901 284 Q HN 0.384 nan 8.270 nan 0.000 0.429 285 F N -0.238 119.700 119.950 -0.019 0.000 2.102 285 F HA -0.136 4.393 4.527 0.003 0.000 0.298 285 F C 1.534 177.324 175.800 -0.017 0.000 1.105 285 F CA 1.280 59.271 58.000 -0.014 0.000 1.239 285 F CB -0.159 38.837 39.000 -0.006 0.000 0.991 285 F HN 0.085 nan 8.300 nan 0.000 0.474 286 L N -0.122 121.234 121.223 0.221 0.000 2.131 286 L HA -0.231 4.110 4.340 0.003 0.000 0.210 286 L C 2.375 179.232 176.870 -0.021 0.000 1.092 286 L CA 1.261 56.162 54.840 0.101 0.000 0.759 286 L CB -0.618 41.489 42.059 0.079 0.000 0.903 286 L HN 0.234 nan 8.230 nan 0.000 0.435 287 I N -0.439 120.118 120.570 -0.023 0.000 2.333 287 I HA -0.206 3.966 4.170 0.003 0.000 0.246 287 I C 2.043 178.109 176.117 -0.085 0.000 1.106 287 I CA 0.815 62.091 61.300 -0.040 0.000 1.411 287 I CB -0.337 37.654 38.000 -0.016 0.000 1.082 287 I HN 0.279 nan 8.210 nan 0.000 0.420 288 N N 0.548 119.171 118.700 -0.128 0.000 2.309 288 N HA -0.128 4.614 4.740 0.003 0.000 0.182 288 N C 1.763 177.144 175.510 -0.215 0.000 1.018 288 N CA 1.888 54.839 53.050 -0.164 0.000 0.876 288 N CB -0.523 37.852 38.487 -0.186 0.000 0.972 288 N HN 0.447 nan 8.380 nan 0.000 0.434 289 T N -2.643 111.733 114.554 -0.296 0.000 3.129 289 T HA 0.067 4.419 4.350 0.003 0.000 0.251 289 T C 0.594 175.210 174.700 -0.142 0.000 1.117 289 T CA 0.046 61.985 62.100 -0.268 0.000 1.034 289 T CB -0.281 68.358 68.868 -0.382 0.000 0.968 289 T HN 0.158 nan 8.240 nan 0.000 0.526 290 N N 1.598 120.231 118.700 -0.111 0.000 2.758 290 N HA -0.198 4.543 4.740 0.003 0.000 0.248 290 N C -0.074 175.401 175.510 -0.058 0.000 1.076 290 N CA 0.678 53.685 53.050 -0.071 0.000 0.696 290 N CB -1.707 36.742 38.487 -0.062 0.000 0.979 290 N HN 0.833 nan 8.380 nan 0.000 0.550 291 S N -1.159 114.509 115.700 -0.053 0.000 2.579 291 S HA 0.098 4.570 4.470 0.003 0.000 0.275 291 S C 1.255 175.826 174.600 -0.047 0.000 1.345 291 S CA 0.168 58.346 58.200 -0.037 0.000 1.031 291 S CB 1.549 64.740 63.200 -0.014 0.000 0.892 291 S HN 0.421 nan 8.310 nan 0.000 0.529 292 E N 1.271 121.440 120.200 -0.053 0.000 2.130 292 E HA -0.175 4.177 4.350 0.003 0.000 0.196 292 E C 1.644 178.182 176.600 -0.103 0.000 0.998 292 E CA 1.351 57.708 56.400 -0.073 0.000 0.806 292 E CB -0.282 29.378 29.700 -0.067 0.000 0.738 292 E HN 0.805 nan 8.360 nan 0.000 0.459 293 L N 0.109 121.273 121.223 -0.099 0.000 2.083 293 L HA -0.155 4.186 4.340 0.003 0.000 0.209 293 L C 2.654 179.512 176.870 -0.021 0.000 1.083 293 L CA 0.988 55.773 54.840 -0.091 0.000 0.752 293 L CB -0.467 41.525 42.059 -0.112 0.000 0.899 293 L HN 0.231 nan 8.230 nan 0.000 0.433 294 A N 0.093 122.903 122.820 -0.017 0.000 1.930 294 A HA -0.139 4.182 4.320 0.003 0.000 0.217 294 A C 2.223 179.798 177.584 -0.015 0.000 1.175 294 A CA 1.280 53.323 52.037 0.010 0.000 0.627 294 A CB -0.557 18.439 19.000 -0.006 0.000 0.815 294 A HN 0.359 nan 8.150 nan 0.000 0.443 295 L N -1.693 119.496 121.223 -0.057 0.000 2.109 295 L HA -0.154 4.188 4.340 0.003 0.000 0.207 295 L C 2.704 179.500 176.870 -0.123 0.000 1.086 295 L CA 1.511 56.309 54.840 -0.071 0.000 0.760 295 L CB -0.477 41.539 42.059 -0.071 0.000 0.910 295 L HN 0.484 nan 8.230 nan 0.000 0.437 296 M N -0.168 119.298 119.600 -0.224 0.000 2.108 296 M HA -0.238 4.244 4.480 0.003 0.000 0.261 296 M C 0.975 176.941 176.300 -0.557 0.000 1.066 296 M CA 1.999 57.023 55.300 -0.461 0.000 1.107 296 M CB -0.286 31.896 32.600 -0.697 0.000 1.356 296 M HN 0.142 nan 8.290 nan 0.000 0.406 297 Y N 0.415 120.706 120.300 -0.014 0.000 2.720 297 Y HA 0.378 4.929 4.550 0.002 0.000 0.268 297 Y C 0.237 176.133 175.900 -0.007 0.000 1.142 297 Y CA -1.012 57.084 58.100 -0.006 0.000 1.193 297 Y CB -0.880 37.577 38.460 -0.005 0.000 1.176 297 Y HN 0.317 nan 8.280 nan 0.000 0.542 298 N N 1.011 119.754 118.700 0.072 0.000 2.716 298 N HA -0.261 4.480 4.740 0.003 0.000 0.250 298 N C -0.553 174.989 175.510 0.053 0.000 1.033 298 N CA 1.438 54.516 53.050 0.047 0.000 0.727 298 N CB -1.089 37.425 38.487 0.044 0.000 0.950 298 N HN 0.540 nan 8.380 nan 0.000 0.541 299 D N -2.016 118.419 120.400 0.059 0.000 3.059 299 D HA -0.175 4.466 4.640 0.003 0.000 0.213 299 D C -0.309 176.021 176.300 0.050 0.000 1.144 299 D CA 1.329 55.357 54.000 0.047 0.000 0.975 299 D CB -0.592 40.222 40.800 0.023 0.000 1.125 299 D HN 0.514 nan 8.370 nan 0.000 0.412 300 E N 0.078 120.320 120.200 0.069 0.000 2.109 300 E HA 0.353 4.704 4.350 0.003 0.000 0.278 300 E C 0.222 176.839 176.600 0.028 0.000 0.954 300 E CA -0.357 56.072 56.400 0.048 0.000 0.779 300 E CB 1.298 31.027 29.700 0.049 0.000 1.093 300 E HN 0.039 nan 8.360 nan 0.000 0.401 301 S N 1.253 116.960 115.700 0.010 0.000 3.559 301 S HA -0.166 4.305 4.470 0.003 0.000 0.369 301 S C 1.509 176.061 174.600 -0.079 0.000 0.987 301 S CA 0.461 58.649 58.200 -0.020 0.000 1.187 301 S CB -1.419 61.765 63.200 -0.027 0.000 0.914 301 S HN 0.435 nan 8.310 nan 0.000 0.480 302 V N 0.786 120.682 119.914 -0.030 0.000 2.219 302 V HA -0.290 3.831 4.120 0.003 0.000 0.248 302 V C 2.322 178.331 176.094 -0.141 0.000 1.053 302 V CA 2.562 64.855 62.300 -0.012 0.000 1.009 302 V CB -0.605 31.245 31.823 0.044 0.000 0.636 302 V HN 0.683 nan 8.190 nan 0.000 0.445 303 L N -0.449 120.671 121.223 -0.172 0.000 2.013 303 L HA -0.249 4.093 4.340 0.003 0.000 0.212 303 L C 2.695 179.225 176.870 -0.566 0.000 1.073 303 L CA 1.841 56.455 54.840 -0.376 0.000 0.753 303 L CB -0.710 41.165 42.059 -0.306 0.000 0.890 303 L HN 0.353 nan 8.230 nan 0.000 0.432 304 E N -0.028 120.047 120.200 -0.208 0.000 2.085 304 E HA -0.190 4.162 4.350 0.003 0.000 0.194 304 E C 1.986 178.495 176.600 -0.151 0.000 0.994 304 E CA 1.023 57.407 56.400 -0.026 0.000 0.801 304 E CB -0.316 29.419 29.700 0.059 0.000 0.743 304 E HN 0.371 nan 8.360 nan 0.000 0.453 305 N N -0.140 118.356 118.700 -0.339 0.000 2.166 305 N HA -0.175 4.567 4.740 0.003 0.000 0.186 305 N C 1.781 177.016 175.510 -0.458 0.000 1.019 305 N CA 1.188 53.901 53.050 -0.561 0.000 0.856 305 N CB -0.224 37.470 38.487 -1.322 0.000 0.993 305 N HN 0.268 nan 8.380 nan 0.000 0.426 306 H N 0.964 119.733 119.070 -0.500 0.000 2.357 306 H HA -0.043 4.515 4.556 0.003 0.000 0.301 306 H C 1.824 177.072 175.328 -0.132 0.000 1.082 306 H CA 1.709 57.633 56.048 -0.207 0.000 1.342 306 H CB -0.180 29.464 29.762 -0.197 0.000 1.389 306 H HN 0.282 nan 8.280 nan 0.000 0.511 307 H N 0.076 119.043 119.070 -0.171 0.000 2.352 307 H HA -0.125 4.432 4.556 0.002 0.000 0.299 307 H C 2.644 177.891 175.328 -0.135 0.000 1.097 307 H CA 1.517 57.435 56.048 -0.217 0.000 1.311 307 H CB -0.575 29.110 29.762 -0.129 0.000 1.377 307 H HN 0.351 nan 8.280 nan 0.000 0.504 308 L N 0.157 121.434 121.223 0.090 0.000 2.017 308 L HA -0.162 4.180 4.340 0.003 0.000 0.208 308 L C 2.923 179.961 176.870 0.280 0.000 1.073 308 L CA 1.067 56.036 54.840 0.215 0.000 0.745 308 L CB -0.562 41.636 42.059 0.230 0.000 0.894 308 L HN 0.230 nan 8.230 nan 0.000 0.432 309 A N -0.451 122.458 122.820 0.148 0.000 1.908 309 A HA -0.171 4.150 4.320 0.003 0.000 0.218 309 A C 2.304 179.961 177.584 0.121 0.000 1.181 309 A CA 2.064 54.206 52.037 0.176 0.000 0.627 309 A CB -0.854 18.269 19.000 0.204 0.000 0.818 309 A HN 0.221 nan 8.150 nan 0.000 0.445 310 V N -0.225 119.663 119.914 -0.044 0.000 2.323 310 V HA -0.123 3.999 4.120 0.003 0.000 0.244 310 V C 2.868 178.936 176.094 -0.044 0.000 1.041 310 V CA 1.820 64.064 62.300 -0.093 0.000 1.025 310 V CB -1.593 30.081 31.823 -0.249 0.000 0.656 310 V HN 0.602 nan 8.190 nan 0.000 0.451 311 G N -0.448 108.321 108.800 -0.052 0.000 2.476 311 G HA2 -0.285 3.676 3.960 0.003 0.000 0.218 311 G HA3 -0.285 3.676 3.960 0.003 0.000 0.218 311 G C 1.481 176.440 174.900 0.098 0.000 1.164 311 G CA 1.178 46.242 45.100 -0.060 0.000 0.768 311 G HN 0.452 nan 8.290 nan 0.000 0.560 312 F N 0.798 120.887 119.950 0.231 0.000 2.206 312 F HA 0.147 4.675 4.527 0.002 0.000 0.298 312 F C 2.510 178.410 175.800 0.167 0.000 1.090 312 F CA 1.315 59.465 58.000 0.251 0.000 1.323 312 F CB -0.131 38.988 39.000 0.199 0.000 1.028 312 F HN 0.030 nan 8.300 nan 0.000 0.492 313 K N 1.087 121.656 120.400 0.281 0.000 2.103 313 K HA -0.121 4.201 4.320 0.003 0.000 0.207 313 K C 1.793 178.466 176.600 0.121 0.000 1.048 313 K CA 1.408 57.796 56.287 0.168 0.000 0.930 313 K CB -0.728 31.838 32.500 0.109 0.000 0.716 313 K HN 0.267 nan 8.250 nan 0.000 0.444 314 L N 0.431 121.709 121.223 0.093 0.000 2.265 314 L HA -0.121 4.221 4.340 0.003 0.000 0.215 314 L C 1.979 178.966 176.870 0.194 0.000 1.117 314 L CA 0.609 55.480 54.840 0.051 0.000 0.782 314 L CB -0.398 41.586 42.059 -0.124 0.000 0.914 314 L HN 0.163 nan 8.230 nan 0.000 0.441 315 L N -0.639 120.728 121.223 0.241 0.000 2.265 315 L HA -0.192 4.150 4.340 0.003 0.000 0.215 315 L C 2.406 179.331 176.870 0.092 0.000 1.117 315 L CA 0.733 55.647 54.840 0.124 0.000 0.782 315 L CB -0.396 41.700 42.059 0.062 0.000 0.914 315 L HN 0.378 nan 8.230 nan 0.000 0.441 316 Q N -0.087 119.771 119.800 0.098 0.000 2.432 316 Q HA 0.074 4.415 4.340 0.003 0.000 0.205 316 Q C 0.388 176.418 176.000 0.050 0.000 0.945 316 Q CA 0.368 56.213 55.803 0.069 0.000 0.924 316 Q CB 0.150 28.929 28.738 0.069 0.000 1.016 316 Q HN 0.573 nan 8.270 nan 0.000 0.503 317 E N 1.328 121.558 120.200 0.050 0.000 2.392 317 E HA 0.026 4.377 4.350 0.003 0.000 0.256 317 E C -0.188 176.422 176.600 0.015 0.000 1.145 317 E CA -0.349 56.065 56.400 0.024 0.000 0.929 317 E CB 0.515 30.224 29.700 0.015 0.000 0.998 317 E HN -0.050 nan 8.360 nan 0.000 0.442 318 E N 0.912 121.094 120.200 -0.030 0.000 2.694 318 E HA -0.175 4.177 4.350 0.003 0.000 0.250 318 E C -0.725 175.857 176.600 -0.031 0.000 0.963 318 E CA 1.027 57.363 56.400 -0.107 0.000 0.949 318 E CB -0.478 29.102 29.700 -0.199 0.000 0.911 318 E HN 0.574 nan 8.360 nan 0.000 0.500 319 H N 1.603 120.679 119.070 0.010 0.000 2.791 319 H HA -0.235 4.323 4.556 0.003 0.000 0.302 319 H C 0.143 175.477 175.328 0.011 0.000 1.198 319 H CA 0.296 56.349 56.048 0.007 0.000 1.145 319 H CB -1.621 28.141 29.762 -0.000 0.000 1.385 319 H HN 0.482 nan 8.280 nan 0.000 0.409 320 C N -0.385 118.991 119.300 0.127 0.000 3.336 320 C HA 0.045 4.506 4.460 0.003 0.000 0.291 320 C C 1.119 176.103 174.990 -0.010 0.000 1.363 320 C CA -0.288 58.798 59.018 0.115 0.000 1.737 320 C CB 0.048 27.896 27.740 0.181 0.000 2.274 320 C HN 0.514 nan 8.230 nan 0.000 0.663 321 D N 2.232 122.613 120.400 -0.033 0.000 2.455 321 D HA 0.108 4.750 4.640 0.003 0.000 0.234 321 D C 1.321 177.491 176.300 -0.216 0.000 1.224 321 D CA -0.127 53.796 54.000 -0.129 0.000 0.999 321 D CB -0.091 40.697 40.800 -0.021 0.000 1.072 321 D HN 0.605 nan 8.370 nan 0.000 0.514 322 I N -1.078 119.189 120.570 -0.506 0.000 3.083 322 I HA -0.028 4.144 4.170 0.003 0.000 0.273 322 I C 0.280 176.168 176.117 -0.382 0.000 1.297 322 I CA 0.578 61.594 61.300 -0.472 0.000 1.452 322 I CB -0.292 37.315 38.000 -0.656 0.000 1.078 322 I HN 0.013 nan 8.210 nan 0.000 0.484 323 F N 0.546 120.415 119.950 -0.135 0.000 2.654 323 F HA 0.361 4.888 4.527 0.002 0.000 0.303 323 F C 1.916 177.696 175.800 -0.034 0.000 1.099 323 F CA -0.538 57.395 58.000 -0.111 0.000 1.270 323 F CB -0.350 38.545 39.000 -0.174 0.000 1.024 323 F HN 0.035 nan 8.300 nan 0.000 0.548 324 M N 0.581 120.247 119.600 0.110 0.000 2.144 324 M HA -0.240 4.242 4.480 0.003 0.000 0.260 324 M C 0.799 177.160 176.300 0.101 0.000 1.067 324 M CA 1.924 57.278 55.300 0.090 0.000 1.095 324 M CB -0.076 32.558 32.600 0.057 0.000 1.365 324 M HN -0.016 nan 8.290 nan 0.000 0.406 325 N N 0.793 119.568 118.700 0.124 0.000 2.276 325 N HA 0.251 4.992 4.740 0.003 0.000 0.212 325 N C -0.511 175.091 175.510 0.154 0.000 1.127 325 N CA 0.173 53.297 53.050 0.124 0.000 0.834 325 N CB 0.194 38.753 38.487 0.120 0.000 1.014 325 N HN 0.377 nan 8.380 nan 0.000 0.491 326 L N 0.635 121.953 121.223 0.158 0.000 2.399 326 L HA 0.336 4.678 4.340 0.003 0.000 0.265 326 L C 1.215 178.138 176.870 0.089 0.000 1.089 326 L CA -0.636 54.295 54.840 0.152 0.000 0.802 326 L CB 0.833 42.942 42.059 0.084 0.000 1.180 326 L HN 0.030 nan 8.230 nan 0.000 0.454 327 T N -2.456 112.142 114.554 0.073 0.000 2.828 327 T HA 0.076 4.427 4.350 0.003 0.000 0.290 327 T C 0.958 175.670 174.700 0.020 0.000 1.019 327 T CA -0.570 61.556 62.100 0.043 0.000 1.031 327 T CB 1.302 70.192 68.868 0.036 0.000 1.001 327 T HN 0.713 nan 8.240 nan 0.000 0.531 328 K N 0.379 120.786 120.400 0.012 0.000 2.103 328 K HA -0.211 4.110 4.320 0.003 0.000 0.207 328 K C 2.156 178.745 176.600 -0.019 0.000 1.048 328 K CA 1.622 57.907 56.287 -0.003 0.000 0.930 328 K CB -0.201 32.298 32.500 -0.002 0.000 0.716 328 K HN 0.586 nan 8.250 nan 0.000 0.444 329 K N 1.112 121.504 120.400 -0.014 0.000 2.026 329 K HA -0.147 4.175 4.320 0.003 0.000 0.208 329 K C 2.018 178.596 176.600 -0.036 0.000 1.048 329 K CA 1.776 58.048 56.287 -0.025 0.000 0.929 329 K CB -0.106 32.386 32.500 -0.014 0.000 0.713 329 K HN 0.265 nan 8.250 nan 0.000 0.439 330 Q N -0.210 119.579 119.800 -0.020 0.000 2.124 330 Q HA -0.096 4.245 4.340 0.003 0.000 0.202 330 Q C 2.218 178.153 176.000 -0.108 0.000 0.977 330 Q CA 1.472 57.255 55.803 -0.034 0.000 0.850 330 Q CB -0.095 28.657 28.738 0.023 0.000 0.901 330 Q HN 0.270 nan 8.270 nan 0.000 0.429 331 R N 0.518 120.955 120.500 -0.106 0.000 2.081 331 R HA -0.139 4.202 4.340 0.003 0.000 0.235 331 R C 2.268 178.480 176.300 -0.146 0.000 1.131 331 R CA 1.287 57.288 56.100 -0.164 0.000 0.960 331 R CB -0.183 30.065 30.300 -0.088 0.000 0.856 331 R HN 0.387 nan 8.270 nan 0.000 0.436 332 Q N -0.331 119.409 119.800 -0.100 0.000 2.084 332 Q HA -0.116 4.225 4.340 0.003 0.000 0.202 332 Q C 1.947 177.887 176.000 -0.099 0.000 0.978 332 Q CA 1.885 57.631 55.803 -0.095 0.000 0.844 332 Q CB -0.054 28.638 28.738 -0.076 0.000 0.898 332 Q HN 0.332 nan 8.270 nan 0.000 0.426 333 T N 1.571 116.065 114.554 -0.101 0.000 2.857 333 T HA -0.081 4.271 4.350 0.003 0.000 0.266 333 T C 1.821 176.481 174.700 -0.067 0.000 1.048 333 T CA 0.667 62.708 62.100 -0.098 0.000 1.139 333 T CB -0.143 68.668 68.868 -0.095 0.000 0.874 333 T HN 0.228 nan 8.240 nan 0.000 0.455 334 L N 0.912 122.063 121.223 -0.120 0.000 2.056 334 L HA -0.012 4.330 4.340 0.003 0.000 0.207 334 L C 2.703 179.547 176.870 -0.045 0.000 1.078 334 L CA 1.481 56.231 54.840 -0.150 0.000 0.749 334 L CB -0.221 41.598 42.059 -0.401 0.000 0.901 334 L HN 0.072 nan 8.230 nan 0.000 0.433 335 R N 0.104 120.570 120.500 -0.057 0.000 2.081 335 R HA -0.239 4.103 4.340 0.003 0.000 0.235 335 R C 2.437 178.758 176.300 0.034 0.000 1.131 335 R CA 1.902 58.007 56.100 0.008 0.000 0.960 335 R CB -0.222 29.965 30.300 -0.188 0.000 0.856 335 R HN 0.344 nan 8.270 nan 0.000 0.436 336 K N 0.115 120.517 120.400 0.003 0.000 2.097 336 K HA -0.130 4.192 4.320 0.003 0.000 0.206 336 K C 2.058 178.732 176.600 0.124 0.000 1.049 336 K CA 1.718 58.030 56.287 0.041 0.000 0.933 336 K CB 0.005 32.507 32.500 0.005 0.000 0.717 336 K HN 0.220 nan 8.250 nan 0.000 0.442 337 M N 0.049 119.736 119.600 0.146 0.000 2.156 337 M HA -0.125 4.357 4.480 0.003 0.000 0.264 337 M C 2.118 178.512 176.300 0.158 0.000 1.067 337 M CA 0.987 56.393 55.300 0.175 0.000 1.131 337 M CB 0.012 32.712 32.600 0.167 0.000 1.368 337 M HN -0.034 nan 8.290 nan 0.000 0.416 338 V N 0.914 120.952 119.914 0.206 0.000 2.295 338 V HA -0.256 3.866 4.120 0.003 0.000 0.246 338 V C 2.235 178.485 176.094 0.261 0.000 1.049 338 V CA 1.732 64.199 62.300 0.277 0.000 1.024 338 V CB -0.537 31.573 31.823 0.478 0.000 0.648 338 V HN 0.415 nan 8.190 nan 0.000 0.447 339 I N 0.139 120.864 120.570 0.259 0.000 2.208 339 I HA -0.260 3.911 4.170 0.003 0.000 0.245 339 I C 2.506 178.700 176.117 0.127 0.000 1.097 339 I CA 1.981 63.395 61.300 0.190 0.000 1.363 339 I CB -0.493 37.573 38.000 0.109 0.000 1.051 339 I HN 0.413 nan 8.210 nan 0.000 0.413 340 D N 0.948 121.416 120.400 0.113 0.000 2.104 340 D HA -0.210 4.432 4.640 0.003 0.000 0.194 340 D C 2.312 178.651 176.300 0.066 0.000 0.994 340 D CA 1.676 55.725 54.000 0.081 0.000 0.830 340 D CB 0.026 40.878 40.800 0.087 0.000 0.959 340 D HN 0.267 nan 8.370 nan 0.000 0.452 341 M N -0.172 119.475 119.600 0.078 0.000 2.099 341 M HA -0.138 4.344 4.480 0.003 0.000 0.262 341 M C 2.456 178.803 176.300 0.078 0.000 1.067 341 M CA 0.797 56.132 55.300 0.059 0.000 1.124 341 M CB -0.031 32.601 32.600 0.053 0.000 1.353 341 M HN -0.078 nan 8.290 nan 0.000 0.410 342 V N 0.746 120.729 119.914 0.114 0.000 2.358 342 V HA -0.240 3.882 4.120 0.003 0.000 0.246 342 V C 2.234 178.405 176.094 0.129 0.000 1.047 342 V CA 1.517 63.902 62.300 0.143 0.000 1.035 342 V CB -0.681 31.240 31.823 0.163 0.000 0.658 342 V HN 0.472 nan 8.190 nan 0.000 0.452 343 L N 0.258 121.537 121.223 0.093 0.000 2.265 343 L HA -0.118 4.224 4.340 0.003 0.000 0.215 343 L C 2.475 179.373 176.870 0.048 0.000 1.117 343 L CA 1.200 56.077 54.840 0.061 0.000 0.782 343 L CB -0.638 41.444 42.059 0.038 0.000 0.914 343 L HN 0.379 nan 8.230 nan 0.000 0.441 344 A N -0.322 122.521 122.820 0.038 0.000 2.167 344 A HA -0.085 4.236 4.320 0.003 0.000 0.214 344 A C 2.226 179.800 177.584 -0.017 0.000 1.151 344 A CA 1.298 53.326 52.037 -0.016 0.000 0.735 344 A CB -0.586 18.391 19.000 -0.038 0.000 0.802 344 A HN 0.477 nan 8.150 nan 0.000 0.467 345 T N -2.226 112.386 114.554 0.096 0.000 3.118 345 T HA 0.002 4.354 4.350 0.003 0.000 0.260 345 T C 0.494 175.318 174.700 0.208 0.000 1.139 345 T CA 0.444 62.666 62.100 0.204 0.000 1.085 345 T CB -0.411 68.636 68.868 0.299 0.000 0.934 345 T HN 0.318 nan 8.240 nan 0.000 0.518 346 D N 1.385 121.865 120.400 0.133 0.000 2.346 346 D HA 0.077 4.718 4.640 0.003 0.000 0.260 346 D C 1.268 177.640 176.300 0.121 0.000 1.252 346 D CA -0.429 53.647 54.000 0.126 0.000 0.895 346 D CB 0.590 41.437 40.800 0.079 0.000 1.097 346 D HN -0.057 nan 8.370 nan 0.000 0.489 347 M N 2.648 122.349 119.600 0.168 0.000 2.337 347 M HA -0.179 4.303 4.480 0.003 0.000 0.261 347 M C 1.951 178.345 176.300 0.157 0.000 1.067 347 M CA 0.956 56.371 55.300 0.191 0.000 1.074 347 M CB -1.264 31.448 32.600 0.187 0.000 1.395 347 M HN 0.551 nan 8.290 nan 0.000 0.431 348 S N -0.289 115.477 115.700 0.109 0.000 2.469 348 S HA -0.105 4.366 4.470 0.003 0.000 0.238 348 S C 1.545 176.189 174.600 0.074 0.000 0.998 348 S CA 0.800 59.052 58.200 0.087 0.000 0.957 348 S CB -0.327 62.910 63.200 0.061 0.000 0.764 348 S HN 0.539 nan 8.310 nan 0.000 0.514 349 K N -0.328 120.108 120.400 0.060 0.000 2.358 349 K HA 0.176 4.498 4.320 0.003 0.000 0.197 349 K C 1.434 178.027 176.600 -0.011 0.000 1.025 349 K CA 0.219 56.513 56.287 0.011 0.000 1.104 349 K CB -0.048 32.438 32.500 -0.023 0.000 0.855 349 K HN 0.490 nan 8.250 nan 0.000 0.531 350 H N 1.801 120.851 119.070 -0.033 0.000 2.289 350 H HA -0.090 4.468 4.556 0.003 0.000 0.296 350 H C 1.898 177.238 175.328 0.019 0.000 1.091 350 H CA 2.080 58.124 56.048 -0.006 0.000 1.274 350 H CB 0.083 29.931 29.762 0.142 0.000 1.364 350 H HN 0.034 nan 8.280 nan 0.000 0.490 351 M N -0.774 118.784 119.600 -0.070 0.000 2.080 351 M HA -0.228 4.253 4.480 0.003 0.000 0.260 351 M C 2.692 178.913 176.300 -0.131 0.000 1.068 351 M CA 1.922 57.151 55.300 -0.118 0.000 1.109 351 M CB -0.403 32.199 32.600 0.004 0.000 1.342 351 M HN 0.374 nan 8.290 nan 0.000 0.405 352 S N 0.539 116.190 115.700 -0.083 0.000 2.370 352 S HA -0.159 4.312 4.470 0.003 0.000 0.226 352 S C 1.773 176.314 174.600 -0.098 0.000 1.033 352 S CA 1.245 59.403 58.200 -0.070 0.000 1.011 352 S CB -0.186 62.987 63.200 -0.045 0.000 0.852 352 S HN 0.283 nan 8.310 nan 0.000 0.457 353 L N 0.997 122.134 121.223 -0.143 0.000 2.046 353 L HA 0.048 4.389 4.340 0.003 0.000 0.208 353 L C 2.311 179.105 176.870 -0.128 0.000 1.077 353 L CA 1.441 56.193 54.840 -0.146 0.000 0.747 353 L CB -0.846 41.077 42.059 -0.226 0.000 0.896 353 L HN 0.408 nan 8.230 nan 0.000 0.432 354 L N -0.763 120.338 121.223 -0.204 0.000 2.083 354 L HA -0.121 4.221 4.340 0.003 0.000 0.209 354 L C 2.487 179.305 176.870 -0.087 0.000 1.083 354 L CA 1.951 56.696 54.840 -0.158 0.000 0.752 354 L CB -0.901 41.004 42.059 -0.255 0.000 0.899 354 L HN 0.225 nan 8.230 nan 0.000 0.433 355 A N -0.644 122.126 122.820 -0.084 0.000 1.883 355 A HA -0.242 4.079 4.320 0.003 0.000 0.217 355 A C 1.990 179.551 177.584 -0.038 0.000 1.186 355 A CA 2.029 54.037 52.037 -0.050 0.000 0.624 355 A CB -0.906 18.068 19.000 -0.043 0.000 0.822 355 A HN 0.517 nan 8.150 nan 0.000 0.444 356 D N -0.513 119.862 120.400 -0.041 0.000 2.097 356 D HA -0.125 4.516 4.640 0.003 0.000 0.195 356 D C 1.825 178.111 176.300 -0.023 0.000 0.989 356 D CA 1.239 55.220 54.000 -0.031 0.000 0.827 356 D CB -0.527 40.254 40.800 -0.032 0.000 0.966 356 D HN 0.310 nan 8.370 nan 0.000 0.456 357 L N 1.132 122.343 121.223 -0.019 0.000 2.042 357 L HA -0.173 4.169 4.340 0.003 0.000 0.210 357 L C 1.860 178.720 176.870 -0.016 0.000 1.076 357 L CA 1.801 56.640 54.840 -0.002 0.000 0.749 357 L CB -0.257 41.817 42.059 0.026 0.000 0.893 357 L HN -0.099 nan 8.230 nan 0.000 0.432 358 K N -1.574 118.814 120.400 -0.020 0.000 2.097 358 K HA -0.111 4.211 4.320 0.003 0.000 0.205 358 K C 1.871 178.456 176.600 -0.024 0.000 1.050 358 K CA 1.717 57.991 56.287 -0.021 0.000 0.938 358 K CB -0.279 32.211 32.500 -0.017 0.000 0.718 358 K HN 0.346 nan 8.250 nan 0.000 0.442 359 T N 1.134 115.675 114.554 -0.023 0.000 2.962 359 T HA -0.109 4.243 4.350 0.003 0.000 0.270 359 T C 1.630 176.314 174.700 -0.027 0.000 1.088 359 T CA 0.976 63.062 62.100 -0.022 0.000 1.127 359 T CB -0.042 68.814 68.868 -0.020 0.000 0.883 359 T HN 0.144 nan 8.240 nan 0.000 0.493 360 M N 0.558 120.141 119.600 -0.030 0.000 2.160 360 M HA 0.024 4.505 4.480 0.003 0.000 0.264 360 M C 2.098 178.367 176.300 -0.051 0.000 1.073 360 M CA 1.255 56.533 55.300 -0.038 0.000 1.142 360 M CB -0.244 32.335 32.600 -0.035 0.000 1.358 360 M HN 0.007 nan 8.290 nan 0.000 0.422 361 V N 0.395 120.275 119.914 -0.056 0.000 2.407 361 V HA -0.280 3.842 4.120 0.003 0.000 0.248 361 V C 2.053 178.115 176.094 -0.052 0.000 1.055 361 V CA 2.115 64.375 62.300 -0.068 0.000 1.049 361 V CB -0.926 30.857 31.823 -0.066 0.000 0.662 361 V HN 0.520 nan 8.190 nan 0.000 0.455 362 E N 0.239 120.416 120.200 -0.039 0.000 2.153 362 E HA -0.162 4.189 4.350 0.003 0.000 0.194 362 E C 1.846 178.427 176.600 -0.031 0.000 0.988 362 E CA 1.706 58.087 56.400 -0.031 0.000 0.811 362 E CB -0.101 29.585 29.700 -0.023 0.000 0.746 362 E HN 0.787 nan 8.360 nan 0.000 0.466 363 T N -1.004 113.529 114.554 -0.034 0.000 3.182 363 T HA 0.134 4.486 4.350 0.003 0.000 0.277 363 T C 0.158 174.834 174.700 -0.040 0.000 1.013 363 T CA -0.713 61.368 62.100 -0.032 0.000 0.900 363 T CB -0.148 68.704 68.868 -0.027 0.000 1.098 363 T HN 0.006 nan 8.240 nan 0.000 0.543 364 K N 1.739 122.109 120.400 -0.051 0.000 2.355 364 K HA 0.296 4.617 4.320 0.003 0.000 0.270 364 K C -0.684 175.882 176.600 -0.057 0.000 1.003 364 K CA -0.415 55.835 56.287 -0.062 0.000 0.957 364 K CB 0.447 32.898 32.500 -0.082 0.000 0.939 364 K HN 0.184 nan 8.250 nan 0.000 0.482 365 K N 2.221 122.585 120.400 -0.060 0.000 2.413 365 K HA 0.308 4.630 4.320 0.003 0.000 0.257 365 K C -1.375 175.187 176.600 -0.063 0.000 0.946 365 K CA -1.027 55.228 56.287 -0.054 0.000 0.823 365 K CB 2.216 34.689 32.500 -0.046 0.000 1.109 365 K HN 0.406 nan 8.250 nan 0.000 0.427 366 V N 2.867 122.745 119.914 -0.060 0.000 2.483 366 V HA 0.311 4.433 4.120 0.003 0.000 0.295 366 V C 0.131 176.193 176.094 -0.054 0.000 1.035 366 V CA -0.270 61.991 62.300 -0.064 0.000 0.896 366 V CB 1.755 33.539 31.823 -0.065 0.000 0.986 366 V HN 0.967 nan 8.190 nan 0.000 0.447 367 T N 2.954 117.475 114.554 -0.056 0.000 2.813 367 T HA 0.131 4.482 4.350 0.003 0.000 0.297 367 T C 1.509 176.184 174.700 -0.041 0.000 1.036 367 T CA 0.252 62.324 62.100 -0.046 0.000 1.044 367 T CB 0.866 69.706 68.868 -0.048 0.000 0.993 367 T HN 1.189 nan 8.240 nan 0.000 0.535 368 S N 1.038 116.717 115.700 -0.034 0.000 2.420 368 S HA -0.176 4.295 4.470 0.003 0.000 0.237 368 S C 2.110 176.692 174.600 -0.030 0.000 1.023 368 S CA 1.322 59.505 58.200 -0.030 0.000 0.991 368 S CB -1.156 62.029 63.200 -0.025 0.000 0.792 368 S HN 0.716 nan 8.310 nan 0.000 0.488 369 S N 1.288 116.968 115.700 -0.033 0.000 2.345 369 S HA 0.312 4.784 4.470 0.003 0.000 0.220 369 S C 1.759 176.337 174.600 -0.036 0.000 1.031 369 S CA 1.133 59.313 58.200 -0.032 0.000 0.996 369 S CB -0.666 62.514 63.200 -0.034 0.000 0.882 369 S HN 1.065 nan 8.310 nan 0.000 0.445 370 G N -0.189 108.585 108.800 -0.044 0.000 2.559 370 G HA2 -0.075 3.887 3.960 0.003 0.000 0.202 370 G HA3 -0.075 3.887 3.960 0.003 0.000 0.202 370 G C -0.099 174.763 174.900 -0.062 0.000 0.992 370 G CA -0.254 44.816 45.100 -0.050 0.000 0.764 370 G HN 0.356 nan 8.290 nan 0.000 0.525 371 V N 2.017 121.892 119.914 -0.064 0.000 2.785 371 V HA 0.550 4.672 4.120 0.003 0.000 0.300 371 V C 1.230 177.268 176.094 -0.094 0.000 1.062 371 V CA -0.628 61.625 62.300 -0.080 0.000 1.029 371 V CB 1.682 33.460 31.823 -0.075 0.000 1.024 371 V HN 0.288 nan 8.190 nan 0.000 0.477 372 L N 3.106 124.258 121.223 -0.118 0.000 2.452 372 L HA 0.283 4.625 4.340 0.003 0.000 0.267 372 L C -0.355 176.439 176.870 -0.127 0.000 1.188 372 L CA -0.182 54.581 54.840 -0.129 0.000 0.821 372 L CB 0.700 42.664 42.059 -0.158 0.000 1.102 372 L HN 0.438 nan 8.230 nan 0.000 0.470 373 L N 4.041 125.199 121.223 -0.108 0.000 2.324 373 L HA 0.408 4.749 4.340 0.003 0.000 0.274 373 L C -0.827 175.989 176.870 -0.090 0.000 1.012 373 L CA 0.139 54.923 54.840 -0.095 0.000 0.859 373 L CB 0.876 42.894 42.059 -0.069 0.000 1.224 373 L HN 0.365 nan 8.230 nan 0.000 0.429 374 L N 4.919 126.077 121.223 -0.108 0.000 2.297 374 L HA 0.349 4.690 4.340 0.003 0.000 0.277 374 L C 0.476 177.316 176.870 -0.050 0.000 1.040 374 L CA -0.564 54.226 54.840 -0.083 0.000 0.867 374 L CB 0.916 42.907 42.059 -0.113 0.000 1.244 374 L HN 0.575 nan 8.230 nan 0.000 0.433 375 D N 1.436 121.819 120.400 -0.028 0.000 2.127 375 D HA -0.166 4.476 4.640 0.003 0.000 0.206 375 D C 0.703 177.015 176.300 0.020 0.000 0.989 375 D CA 1.618 55.614 54.000 -0.007 0.000 0.877 375 D CB -0.059 40.738 40.800 -0.005 0.000 1.042 375 D HN 0.645 nan 8.370 nan 0.000 0.455 376 N N -1.121 117.600 118.700 0.035 0.000 2.364 376 N HA 0.028 4.770 4.740 0.003 0.000 0.264 376 N C 0.533 176.113 175.510 0.117 0.000 1.263 376 N CA -0.623 52.474 53.050 0.078 0.000 0.959 376 N CB 0.031 38.563 38.487 0.075 0.000 1.204 376 N HN 0.149 nan 8.380 nan 0.000 0.550 377 Y N -0.273 120.048 120.300 0.035 0.000 2.145 377 Y HA -0.161 4.391 4.550 0.003 0.000 0.286 377 Y C 1.991 177.924 175.900 0.054 0.000 1.145 377 Y CA 2.158 60.288 58.100 0.051 0.000 1.148 377 Y CB -0.914 37.570 38.460 0.040 0.000 0.981 377 Y HN 0.597 nan 8.280 nan 0.000 0.507 378 T N 0.624 115.162 114.554 -0.026 0.000 2.685 378 T HA -0.232 4.120 4.350 0.003 0.000 0.268 378 T C 1.348 175.971 174.700 -0.129 0.000 1.034 378 T CA 1.872 63.903 62.100 -0.115 0.000 1.149 378 T CB -0.354 68.520 68.868 0.010 0.000 0.860 378 T HN 0.475 nan 8.240 nan 0.000 0.449 379 D N 0.316 120.678 120.400 -0.063 0.000 2.194 379 D HA 0.037 4.678 4.640 0.003 0.000 0.204 379 D C 2.432 178.722 176.300 -0.018 0.000 0.964 379 D CA 0.605 54.582 54.000 -0.038 0.000 0.846 379 D CB -0.111 40.677 40.800 -0.020 0.000 0.962 379 D HN 0.357 nan 8.370 nan 0.000 0.490 380 R N 0.280 120.774 120.500 -0.011 0.000 2.062 380 R HA -0.045 4.297 4.340 0.003 0.000 0.229 380 R C 2.309 178.648 176.300 0.065 0.000 1.128 380 R CA 0.498 56.676 56.100 0.130 0.000 0.960 380 R CB -0.381 30.041 30.300 0.203 0.000 0.855 380 R HN 0.114 nan 8.270 nan 0.000 0.432 381 I N 1.553 121.988 120.570 -0.225 0.000 2.361 381 I HA -0.252 3.920 4.170 0.003 0.000 0.251 381 I C 2.366 178.404 176.117 -0.131 0.000 1.133 381 I CA 1.508 62.645 61.300 -0.271 0.000 1.413 381 I CB -0.261 37.347 38.000 -0.653 0.000 1.073 381 I HN 0.159 nan 8.210 nan 0.000 0.424 382 Q N -0.406 119.328 119.800 -0.110 0.000 2.124 382 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 382 Q C 2.157 178.174 176.000 0.029 0.000 0.977 382 Q CA 1.922 57.700 55.803 -0.043 0.000 0.850 382 Q CB 0.075 28.789 28.738 -0.040 0.000 0.901 382 Q HN 0.469 nan 8.270 nan 0.000 0.429 383 V N 0.636 120.602 119.914 0.087 0.000 2.488 383 V HA -0.217 3.905 4.120 0.003 0.000 0.246 383 V C 2.159 178.369 176.094 0.193 0.000 1.046 383 V CA 1.113 63.538 62.300 0.207 0.000 1.053 383 V CB -0.331 31.670 31.823 0.296 0.000 0.679 383 V HN 0.379 nan 8.190 nan 0.000 0.458 384 L N -0.426 120.827 121.223 0.050 0.000 2.093 384 L HA -0.137 4.205 4.340 0.003 0.000 0.208 384 L C 2.777 179.615 176.870 -0.052 0.000 1.085 384 L CA 1.461 56.249 54.840 -0.087 0.000 0.755 384 L CB -0.529 41.414 42.059 -0.193 0.000 0.904 384 L HN 0.279 nan 8.230 nan 0.000 0.435 385 R N -0.044 120.441 120.500 -0.025 0.000 2.073 385 R HA -0.116 4.225 4.340 0.003 0.000 0.234 385 R C 2.077 178.371 176.300 -0.011 0.000 1.134 385 R CA 1.422 57.510 56.100 -0.021 0.000 0.952 385 R CB -0.435 29.849 30.300 -0.027 0.000 0.850 385 R HN 0.386 nan 8.270 nan 0.000 0.433 386 N N 0.566 119.274 118.700 0.013 0.000 2.309 386 N HA -0.160 4.582 4.740 0.003 0.000 0.182 386 N C 1.733 177.127 175.510 -0.194 0.000 1.018 386 N CA 1.045 54.102 53.050 0.011 0.000 0.876 386 N CB -0.017 38.537 38.487 0.111 0.000 0.972 386 N HN 0.269 nan 8.380 nan 0.000 0.434 387 M N 0.683 120.155 119.600 -0.215 0.000 2.077 387 M HA -0.122 4.360 4.480 0.003 0.000 0.261 387 M C 1.885 177.978 176.300 -0.344 0.000 1.070 387 M CA 1.335 56.344 55.300 -0.485 0.000 1.125 387 M CB 0.014 32.481 32.600 -0.220 0.000 1.339 387 M HN -0.150 nan 8.290 nan 0.000 0.409 388 V N -0.081 119.725 119.914 -0.181 0.000 2.407 388 V HA -0.293 3.828 4.120 0.003 0.000 0.248 388 V C 2.356 178.373 176.094 -0.129 0.000 1.055 388 V CA 2.299 64.510 62.300 -0.149 0.000 1.049 388 V CB -1.262 30.501 31.823 -0.100 0.000 0.662 388 V HN 0.602 nan 8.190 nan 0.000 0.455 389 H N -0.434 118.525 119.070 -0.185 0.000 2.353 389 H HA -0.179 4.378 4.556 0.003 0.000 0.300 389 H C 2.244 177.459 175.328 -0.188 0.000 1.090 389 H CA 2.216 58.185 56.048 -0.131 0.000 1.327 389 H CB -0.591 29.121 29.762 -0.082 0.000 1.383 389 H HN 0.419 nan 8.280 nan 0.000 0.508 390 C N 0.315 119.344 119.300 -0.453 0.000 2.440 390 C HA 0.032 4.494 4.460 0.003 0.000 0.278 390 C C 3.101 177.990 174.990 -0.169 0.000 1.295 390 C CA 0.921 59.523 59.018 -0.695 0.000 1.738 390 C CB -1.311 25.554 27.740 -1.458 0.000 1.987 390 C HN 0.777 nan 8.230 nan 0.000 0.492 391 A N 0.305 123.038 122.820 -0.144 0.000 1.902 391 A HA -0.230 4.091 4.320 0.003 0.000 0.217 391 A C 1.913 179.443 177.584 -0.089 0.000 1.181 391 A CA 2.215 54.239 52.037 -0.023 0.000 0.623 391 A CB -0.663 18.272 19.000 -0.109 0.000 0.818 391 A HN 0.536 nan 8.150 nan 0.000 0.443 392 D N -0.277 120.041 120.400 -0.135 0.000 2.178 392 D HA -0.060 4.582 4.640 0.003 0.000 0.201 392 D C 1.102 177.437 176.300 0.058 0.000 0.980 392 D CA 0.877 54.851 54.000 -0.042 0.000 0.842 392 D CB -0.104 40.701 40.800 0.009 0.000 0.948 392 D HN 0.408 nan 8.370 nan 0.000 0.472 393 L N 0.382 121.606 121.223 0.000 0.000 2.984 393 L HA 0.177 4.519 4.340 0.003 0.000 0.246 393 L C 1.335 178.340 176.870 0.225 0.000 1.268 393 L CA -0.075 54.814 54.840 0.081 0.000 1.054 393 L CB 0.307 42.312 42.059 -0.090 0.000 1.393 393 L HN -0.040 nan 8.230 nan 0.000 0.532 394 S N -3.321 112.475 115.700 0.161 0.000 2.575 394 S HA 0.014 4.486 4.470 0.003 0.000 0.215 394 S C 1.200 175.731 174.600 -0.116 0.000 0.966 394 S CA -0.194 58.081 58.200 0.125 0.000 0.911 394 S CB -0.260 63.015 63.200 0.124 0.000 0.780 394 S HN 0.494 nan 8.310 nan 0.000 0.514 395 N N 2.953 121.575 118.700 -0.130 0.000 2.036 395 N HA -0.077 4.665 4.740 0.003 0.000 0.195 395 N C -1.335 174.018 175.510 -0.263 0.000 1.037 395 N CA 1.607 54.585 53.050 -0.121 0.000 0.855 395 N CB -0.866 37.632 38.487 0.018 0.000 1.033 395 N HN 0.413 nan 8.380 nan 0.000 0.423 396 P HA -0.058 nan 4.420 nan 0.000 0.234 396 P C 0.736 177.687 177.300 -0.582 0.000 1.167 396 P CA 1.153 63.540 63.100 -1.188 0.000 0.763 396 P CB -0.038 31.248 31.700 -0.690 0.000 0.835 397 T N -5.054 109.286 114.554 -0.356 0.000 3.145 397 T HA 0.202 4.554 4.350 0.003 0.000 0.255 397 T C 0.738 175.457 174.700 0.031 0.000 1.039 397 T CA -0.242 61.724 62.100 -0.224 0.000 0.928 397 T CB -0.202 68.398 68.868 -0.447 0.000 1.029 397 T HN -0.184 nan 8.240 nan 0.000 0.554 398 K N 2.169 122.549 120.400 -0.034 0.000 2.267 398 K HA 0.507 4.829 4.320 0.003 0.000 0.236 398 K C 0.480 177.127 176.600 0.077 0.000 1.030 398 K CA -0.525 55.773 56.287 0.019 0.000 0.930 398 K CB 1.204 33.716 32.500 0.021 0.000 1.182 398 K HN 0.404 nan 8.250 nan 0.000 0.474 399 S N 0.261 116.005 115.700 0.073 0.000 2.558 399 S HA -0.043 4.428 4.470 0.003 0.000 0.288 399 S C 1.359 175.988 174.600 0.048 0.000 1.318 399 S CA -0.443 57.784 58.200 0.045 0.000 1.056 399 S CB 0.280 63.490 63.200 0.018 0.000 0.853 399 S HN 0.549 nan 8.310 nan 0.000 0.505 400 L N 1.875 123.087 121.223 -0.018 0.000 2.137 400 L HA -0.157 4.185 4.340 0.003 0.000 0.213 400 L C 2.517 179.277 176.870 -0.183 0.000 1.085 400 L CA 2.379 57.151 54.840 -0.114 0.000 0.760 400 L CB -0.965 40.880 42.059 -0.357 0.000 0.893 400 L HN 1.021 nan 8.230 nan 0.000 0.434 401 E N -0.704 119.394 120.200 -0.170 0.000 2.077 401 E HA -0.227 4.125 4.350 0.003 0.000 0.193 401 E C 2.160 178.633 176.600 -0.211 0.000 0.989 401 E CA 1.611 57.886 56.400 -0.209 0.000 0.800 401 E CB -0.138 29.459 29.700 -0.172 0.000 0.746 401 E HN 0.630 nan 8.360 nan 0.000 0.452 402 L N -0.131 121.042 121.223 -0.085 0.000 2.023 402 L HA -0.148 4.193 4.340 0.003 0.000 0.205 402 L C 2.673 179.602 176.870 0.100 0.000 1.073 402 L CA 0.999 55.816 54.840 -0.040 0.000 0.745 402 L CB -0.738 41.432 42.059 0.185 0.000 0.900 402 L HN 0.240 nan 8.230 nan 0.000 0.435 403 Y N 1.647 122.026 120.300 0.132 0.000 2.193 403 Y HA -0.250 4.302 4.550 0.003 0.000 0.285 403 Y C 2.612 178.630 175.900 0.197 0.000 1.166 403 Y CA 1.415 59.678 58.100 0.273 0.000 1.181 403 Y CB -0.424 38.159 38.460 0.205 0.000 0.976 403 Y HN 0.040 nan 8.280 nan 0.000 0.520 404 R N -0.336 120.124 120.500 -0.065 0.000 2.148 404 R HA -0.125 4.217 4.340 0.003 0.000 0.227 404 R C 2.218 178.440 176.300 -0.129 0.000 1.103 404 R CA 1.414 57.408 56.100 -0.176 0.000 0.983 404 R CB -0.168 29.948 30.300 -0.307 0.000 0.874 404 R HN 0.529 nan 8.270 nan 0.000 0.451 405 Q N -1.019 118.647 119.800 -0.223 0.000 2.187 405 Q HA -0.116 4.226 4.340 0.003 0.000 0.199 405 Q C 1.573 177.516 176.000 -0.095 0.000 0.957 405 Q CA 1.058 56.652 55.803 -0.348 0.000 0.857 405 Q CB 0.032 28.225 28.738 -0.909 0.000 0.929 405 Q HN 0.461 nan 8.270 nan 0.000 0.453 406 W N 0.597 121.990 121.300 0.156 0.000 2.388 406 W HA -0.130 4.531 4.660 0.003 0.000 0.294 406 W C 2.287 178.860 176.519 0.091 0.000 1.212 406 W CA 0.932 58.428 57.345 0.253 0.000 1.271 406 W CB 0.011 29.684 29.460 0.355 0.000 1.126 406 W HN 0.071 nan 8.180 nan 0.000 0.535 407 T N -0.070 114.619 114.554 0.226 0.000 2.777 407 T HA -0.185 4.166 4.350 0.003 0.000 0.266 407 T C 1.091 175.745 174.700 -0.076 0.000 1.040 407 T CA 1.651 63.746 62.100 -0.009 0.000 1.141 407 T CB -0.471 68.345 68.868 -0.088 0.000 0.868 407 T HN 0.046 nan 8.240 nan 0.000 0.444 408 D N 1.143 121.524 120.400 -0.031 0.000 2.104 408 D HA -0.061 4.581 4.640 0.003 0.000 0.194 408 D C 2.399 178.649 176.300 -0.083 0.000 0.994 408 D CA 1.050 55.016 54.000 -0.057 0.000 0.830 408 D CB -0.222 40.546 40.800 -0.052 0.000 0.959 408 D HN 0.337 nan 8.370 nan 0.000 0.452 409 R N 0.004 120.502 120.500 -0.002 0.000 2.073 409 R HA -0.104 4.238 4.340 0.003 0.000 0.234 409 R C 2.387 178.622 176.300 -0.109 0.000 1.134 409 R CA 0.664 56.788 56.100 0.040 0.000 0.952 409 R CB -0.429 30.020 30.300 0.249 0.000 0.850 409 R HN 0.132 nan 8.270 nan 0.000 0.433 410 I N 0.595 121.006 120.570 -0.265 0.000 2.361 410 I HA -0.242 3.929 4.170 0.003 0.000 0.251 410 I C 1.822 177.339 176.117 -1.000 0.000 1.133 410 I CA 1.553 62.360 61.300 -0.821 0.000 1.413 410 I CB 0.002 37.332 38.000 -1.117 0.000 1.073 410 I HN 0.141 nan 8.210 nan 0.000 0.424 411 M N -0.503 118.667 119.600 -0.717 0.000 2.200 411 M HA -0.138 4.344 4.480 0.003 0.000 0.265 411 M C 2.207 177.903 176.300 -1.006 0.000 1.066 411 M CA 1.321 56.104 55.300 -0.861 0.000 1.127 411 M CB -1.366 30.868 32.600 -0.610 0.000 1.379 411 M HN 0.356 nan 8.290 nan 0.000 0.420 412 E N 0.398 120.293 120.200 -0.509 0.000 2.077 412 E HA -0.236 4.116 4.350 0.003 0.000 0.193 412 E C 1.940 178.449 176.600 -0.150 0.000 0.989 412 E CA 1.325 57.592 56.400 -0.221 0.000 0.800 412 E CB 0.082 29.745 29.700 -0.062 0.000 0.746 412 E HN 0.555 nan 8.360 nan 0.000 0.452 413 E N -0.637 119.450 120.200 -0.189 0.000 2.077 413 E HA -0.182 4.169 4.350 0.003 0.000 0.193 413 E C 1.788 178.434 176.600 0.076 0.000 0.989 413 E CA 0.941 57.312 56.400 -0.048 0.000 0.800 413 E CB -0.058 29.611 29.700 -0.052 0.000 0.746 413 E HN 0.225 nan 8.360 nan 0.000 0.452 414 F N 0.090 119.900 119.950 -0.234 0.000 2.134 414 F HA -0.150 4.378 4.527 0.003 0.000 0.299 414 F C 2.026 177.812 175.800 -0.024 0.000 1.097 414 F CA 0.796 58.686 58.000 -0.183 0.000 1.264 414 F CB -0.970 37.856 39.000 -0.290 0.000 1.001 414 F HN 0.114 nan 8.300 nan 0.000 0.479 415 F N 0.459 120.505 119.950 0.160 0.000 2.234 415 F HA -0.160 4.369 4.527 0.003 0.000 0.299 415 F C 2.376 178.203 175.800 0.046 0.000 1.087 415 F CA 0.631 58.671 58.000 0.066 0.000 1.340 415 F CB -1.617 37.394 39.000 0.018 0.000 1.031 415 F HN 0.119 nan 8.300 nan 0.000 0.500 416 Q N -0.164 119.761 119.800 0.209 0.000 2.124 416 Q HA -0.255 4.086 4.340 0.003 0.000 0.202 416 Q C 2.260 178.299 176.000 0.065 0.000 0.977 416 Q CA 1.581 57.455 55.803 0.117 0.000 0.850 416 Q CB -0.391 28.395 28.738 0.081 0.000 0.901 416 Q HN 0.527 nan 8.270 nan 0.000 0.429 417 Q N 0.055 119.884 119.800 0.049 0.000 2.119 417 Q HA -0.140 4.202 4.340 0.003 0.000 0.201 417 Q C 2.025 178.046 176.000 0.035 0.000 0.972 417 Q CA 1.438 57.203 55.803 -0.064 0.000 0.847 417 Q CB -0.238 28.449 28.738 -0.085 0.000 0.903 417 Q HN 0.426 nan 8.270 nan 0.000 0.433 418 G N 0.749 109.614 108.800 0.109 0.000 2.440 418 G HA2 -0.279 3.682 3.960 0.003 0.000 0.218 418 G HA3 -0.279 3.682 3.960 0.003 0.000 0.218 418 G C 1.014 175.980 174.900 0.110 0.000 1.154 418 G CA 1.060 46.234 45.100 0.124 0.000 0.767 418 G HN 0.382 nan 8.290 nan 0.000 0.552 419 D N 0.765 121.224 120.400 0.100 0.000 2.097 419 D HA -0.064 4.577 4.640 0.003 0.000 0.195 419 D C 2.484 178.841 176.300 0.094 0.000 0.989 419 D CA 0.936 54.986 54.000 0.084 0.000 0.827 419 D CB -0.165 40.680 40.800 0.074 0.000 0.966 419 D HN 0.304 nan 8.370 nan 0.000 0.456 420 K N 0.695 121.151 120.400 0.093 0.000 2.057 420 K HA -0.124 4.198 4.320 0.003 0.000 0.207 420 K C 2.125 178.876 176.600 0.253 0.000 1.049 420 K CA 0.924 57.296 56.287 0.142 0.000 0.931 420 K CB -0.025 32.506 32.500 0.051 0.000 0.714 420 K HN 0.234 nan 8.250 nan 0.000 0.440 421 E N 0.408 120.777 120.200 0.282 0.000 2.077 421 E HA -0.197 4.155 4.350 0.003 0.000 0.193 421 E C 2.166 178.851 176.600 0.143 0.000 0.989 421 E CA 0.821 57.385 56.400 0.273 0.000 0.800 421 E CB -0.031 29.814 29.700 0.241 0.000 0.746 421 E HN 0.210 nan 8.360 nan 0.000 0.452 422 R N 1.307 121.876 120.500 0.115 0.000 2.073 422 R HA -0.177 4.164 4.340 0.003 0.000 0.234 422 R C 1.923 178.265 176.300 0.070 0.000 1.134 422 R CA 1.597 57.744 56.100 0.078 0.000 0.952 422 R CB 0.001 30.342 30.300 0.069 0.000 0.850 422 R HN 0.194 nan 8.270 nan 0.000 0.433 423 E N 0.054 120.303 120.200 0.081 0.000 2.110 423 E HA -0.190 4.162 4.350 0.003 0.000 0.193 423 E C 1.732 178.369 176.600 0.062 0.000 0.988 423 E CA 1.075 57.516 56.400 0.069 0.000 0.804 423 E CB -0.039 29.707 29.700 0.077 0.000 0.745 423 E HN 0.378 nan 8.360 nan 0.000 0.458 424 R N -0.110 120.435 120.500 0.076 0.000 2.320 424 R HA 0.103 4.445 4.340 0.003 0.000 0.211 424 R C 0.883 177.195 176.300 0.019 0.000 0.931 424 R CA 0.458 56.585 56.100 0.044 0.000 1.071 424 R CB 0.402 30.727 30.300 0.040 0.000 1.025 424 R HN 0.218 nan 8.270 nan 0.000 0.495 425 G N 1.554 110.371 108.800 0.029 0.000 2.160 425 G HA2 -0.305 3.657 3.960 0.003 0.000 0.251 425 G HA3 -0.305 3.657 3.960 0.003 0.000 0.251 425 G C 0.080 174.986 174.900 0.011 0.000 1.008 425 G CA 0.222 45.332 45.100 0.017 0.000 0.724 425 G HN 0.207 nan 8.290 nan 0.000 0.514 426 M N 0.369 119.981 119.600 0.020 0.000 2.444 426 M HA 0.469 4.951 4.480 0.003 0.000 0.319 426 M C 0.331 176.650 176.300 0.032 0.000 1.183 426 M CA -0.848 54.460 55.300 0.012 0.000 1.032 426 M CB 0.868 33.468 32.600 -0.000 0.000 1.569 426 M HN 0.021 nan 8.290 nan 0.000 0.468 427 E N 1.902 122.116 120.200 0.023 0.000 2.360 427 E HA 0.167 4.518 4.350 0.003 0.000 0.269 427 E C -0.484 176.144 176.600 0.047 0.000 1.022 427 E CA -0.139 56.279 56.400 0.029 0.000 0.887 427 E CB 0.497 30.209 29.700 0.019 0.000 0.990 427 E HN 0.393 nan 8.360 nan 0.000 0.426 428 I N 2.236 122.836 120.570 0.051 0.000 2.533 428 I HA -0.028 4.143 4.170 0.003 0.000 0.284 428 I C 0.910 177.057 176.117 0.050 0.000 1.109 428 I CA 0.088 61.426 61.300 0.064 0.000 1.412 428 I CB -0.308 37.730 38.000 0.064 0.000 1.396 428 I HN 0.220 nan 8.210 nan 0.000 0.543 429 S N 8.113 123.843 115.700 0.049 0.000 2.584 429 S HA 0.201 4.673 4.470 0.003 0.000 0.270 429 S C -2.078 172.521 174.600 -0.001 0.000 1.346 429 S CA -0.645 57.563 58.200 0.014 0.000 1.018 429 S CB 0.196 63.392 63.200 -0.008 0.000 0.899 429 S HN 0.448 nan 8.310 nan 0.000 0.542 430 P HA 0.108 nan 4.420 nan 0.000 0.265 430 P C 0.418 177.698 177.300 -0.034 0.000 1.193 430 P CA 0.517 63.611 63.100 -0.009 0.000 0.765 430 P CB 0.147 31.840 31.700 -0.012 0.000 0.823 431 M N -0.523 119.100 119.600 0.040 0.000 2.931 431 M HA -0.248 4.234 4.480 0.003 0.000 0.190 431 M C 0.082 176.497 176.300 0.192 0.000 0.626 431 M CA 0.684 56.045 55.300 0.101 0.000 0.722 431 M CB -2.546 30.071 32.600 0.028 0.000 2.597 431 M HN 0.354 nan 8.290 nan 0.000 0.299 432 C N 0.441 119.831 119.300 0.151 0.000 2.855 432 C HA 0.213 4.675 4.460 0.003 0.000 0.279 432 C C 0.822 176.002 174.990 0.316 0.000 1.270 432 C CA -0.226 58.946 59.018 0.255 0.000 1.702 432 C CB -0.473 27.325 27.740 0.097 0.000 1.949 432 C HN 0.379 nan 8.230 nan 0.000 0.618 433 D N 1.162 121.686 120.400 0.207 0.000 2.392 433 D HA 0.099 4.741 4.640 0.003 0.000 0.228 433 D C 1.008 177.157 176.300 -0.250 0.000 1.074 433 D CA -0.048 53.958 54.000 0.010 0.000 0.838 433 D CB 0.856 41.679 40.800 0.039 0.000 1.067 433 D HN 0.207 nan 8.370 nan 0.000 0.511 434 K N 3.056 122.967 120.400 -0.816 0.000 2.160 434 K HA -0.197 4.125 4.320 0.003 0.000 0.206 434 K C 0.989 177.162 176.600 -0.713 0.000 1.047 434 K CA 1.331 56.788 56.287 -1.383 0.000 0.930 434 K CB 0.115 31.807 32.500 -1.346 0.000 0.720 434 K HN 0.505 nan 8.250 nan 0.000 0.450 435 H N -1.119 117.813 119.070 -0.231 0.000 2.544 435 H HA 0.025 4.582 4.556 0.003 0.000 0.269 435 H C 1.398 176.695 175.328 -0.052 0.000 0.970 435 H CA 1.546 57.525 56.048 -0.114 0.000 1.219 435 H CB 0.572 30.283 29.762 -0.085 0.000 1.421 435 H HN 0.440 nan 8.280 nan 0.000 0.555 436 T N -2.751 111.836 114.554 0.056 0.000 3.043 436 T HA 0.521 4.872 4.350 0.003 0.000 0.272 436 T C 0.878 175.622 174.700 0.073 0.000 0.990 436 T CA -0.060 62.079 62.100 0.065 0.000 0.897 436 T CB 0.177 69.083 68.868 0.063 0.000 1.111 436 T HN 0.238 nan 8.240 nan 0.000 0.529 437 A N 1.869 124.743 122.820 0.090 0.000 2.351 437 A HA 0.643 4.964 4.320 0.003 0.000 0.257 437 A C 0.546 178.201 177.584 0.118 0.000 1.087 437 A CA -0.372 51.755 52.037 0.151 0.000 0.798 437 A CB 0.296 19.486 19.000 0.317 0.000 1.033 437 A HN 0.811 nan 8.150 nan 0.000 0.488 438 S N 1.596 117.360 115.700 0.106 0.000 2.395 438 S HA 0.365 4.836 4.470 0.003 0.000 0.207 438 S C 0.608 175.251 174.600 0.071 0.000 1.454 438 S CA -0.369 57.879 58.200 0.080 0.000 1.211 438 S CB 0.372 63.609 63.200 0.062 0.000 1.093 438 S HN 0.524 nan 8.310 nan 0.000 0.472 439 V N 2.387 122.350 119.914 0.081 0.000 2.231 439 V HA -0.280 3.841 4.120 0.003 0.000 0.250 439 V C 2.542 178.633 176.094 -0.004 0.000 1.058 439 V CA 2.498 64.823 62.300 0.042 0.000 1.022 439 V CB -0.938 30.934 31.823 0.081 0.000 0.640 439 V HN 0.698 nan 8.190 nan 0.000 0.445 440 E N 0.241 120.492 120.200 0.084 0.000 2.049 440 E HA -0.260 4.092 4.350 0.003 0.000 0.198 440 E C 2.208 178.837 176.600 0.048 0.000 1.007 440 E CA 1.772 58.260 56.400 0.146 0.000 0.809 440 E CB -0.447 29.357 29.700 0.174 0.000 0.749 440 E HN 0.596 nan 8.360 nan 0.000 0.450 441 K N 0.303 120.729 120.400 0.044 0.000 2.152 441 K HA -0.122 4.200 4.320 0.003 0.000 0.206 441 K C 2.030 178.644 176.600 0.024 0.000 1.048 441 K CA 1.526 57.834 56.287 0.035 0.000 0.933 441 K CB -0.049 32.475 32.500 0.040 0.000 0.721 441 K HN 0.014 nan 8.250 nan 0.000 0.447 442 S N 0.634 116.341 115.700 0.012 0.000 2.387 442 S HA -0.063 4.408 4.470 0.003 0.000 0.226 442 S C 1.749 176.356 174.600 0.011 0.000 1.026 442 S CA 0.659 58.870 58.200 0.018 0.000 0.972 442 S CB -0.046 63.160 63.200 0.011 0.000 0.814 442 S HN 0.334 nan 8.310 nan 0.000 0.477 443 Q N 0.887 120.632 119.800 -0.091 0.000 2.119 443 Q HA 0.012 4.353 4.340 0.003 0.000 0.201 443 Q C 2.409 178.453 176.000 0.075 0.000 0.972 443 Q CA 0.918 56.675 55.803 -0.077 0.000 0.847 443 Q CB -0.826 27.542 28.738 -0.616 0.000 0.903 443 Q HN 0.410 nan 8.270 nan 0.000 0.433 444 V N 0.387 120.321 119.914 0.033 0.000 2.343 444 V HA -0.208 3.914 4.120 0.003 0.000 0.247 444 V C 2.301 178.369 176.094 -0.043 0.000 1.051 444 V CA 1.992 64.314 62.300 0.036 0.000 1.036 444 V CB -1.212 30.628 31.823 0.028 0.000 0.654 444 V HN 0.438 nan 8.190 nan 0.000 0.451 445 G N -0.927 107.852 108.800 -0.035 0.000 2.418 445 G HA2 -0.305 3.656 3.960 0.003 0.000 0.217 445 G HA3 -0.305 3.656 3.960 0.003 0.000 0.217 445 G C 1.540 176.442 174.900 0.003 0.000 1.158 445 G CA 0.935 45.966 45.100 -0.116 0.000 0.771 445 G HN 0.461 nan 8.290 nan 0.000 0.545 446 F N 1.570 121.499 119.950 -0.034 0.000 2.134 446 F HA 0.004 4.533 4.527 0.003 0.000 0.299 446 F C 2.421 178.235 175.800 0.024 0.000 1.097 446 F CA 0.895 58.906 58.000 0.017 0.000 1.264 446 F CB -0.267 38.743 39.000 0.018 0.000 1.001 446 F HN 0.119 nan 8.300 nan 0.000 0.479 447 I N -0.012 120.548 120.570 -0.016 0.000 2.163 447 I HA -0.274 3.897 4.170 0.003 0.000 0.240 447 I C 2.013 178.096 176.117 -0.058 0.000 1.081 447 I CA 1.584 62.829 61.300 -0.091 0.000 1.353 447 I CB -0.671 37.341 38.000 0.020 0.000 1.054 447 I HN -0.013 nan 8.210 nan 0.000 0.407 448 D N 0.083 120.395 120.400 -0.147 0.000 2.182 448 D HA -0.189 4.452 4.640 0.003 0.000 0.201 448 D C 1.867 178.134 176.300 -0.054 0.000 0.986 448 D CA 1.697 55.569 54.000 -0.214 0.000 0.847 448 D CB -0.132 40.371 40.800 -0.495 0.000 0.942 448 D HN 0.506 nan 8.370 nan 0.000 0.467 449 Y N -1.238 119.111 120.300 0.083 0.000 2.498 449 Y HA 0.304 4.856 4.550 0.003 0.000 0.259 449 Y C 1.983 177.937 175.900 0.089 0.000 1.086 449 Y CA -0.257 57.901 58.100 0.096 0.000 1.287 449 Y CB 0.917 39.438 38.460 0.102 0.000 1.146 449 Y HN -0.120 nan 8.280 nan 0.000 0.523 450 I N -2.043 118.595 120.570 0.114 0.000 3.650 450 I HA -0.064 4.107 4.170 0.003 0.000 0.261 450 I C 1.783 177.832 176.117 -0.115 0.000 1.154 450 I CA 0.182 61.454 61.300 -0.047 0.000 1.418 450 I CB -0.122 37.741 38.000 -0.229 0.000 1.539 450 I HN -0.175 nan 8.210 nan 0.000 0.449 451 V N 1.217 120.942 119.914 -0.315 0.000 2.244 451 V HA -0.303 3.818 4.120 0.003 0.000 0.244 451 V C 2.473 178.647 176.094 0.133 0.000 1.042 451 V CA 2.231 64.439 62.300 -0.153 0.000 1.006 451 V CB -1.018 30.601 31.823 -0.340 0.000 0.641 451 V HN 0.481 nan 8.190 nan 0.000 0.446 452 H N 1.023 120.115 119.070 0.037 0.000 2.319 452 H HA -0.131 4.427 4.556 0.003 0.000 0.299 452 H C 0.039 175.452 175.328 0.141 0.000 1.092 452 H CA 2.435 58.545 56.048 0.105 0.000 1.302 452 H CB -1.011 28.785 29.762 0.057 0.000 1.373 452 H HN 0.321 nan 8.280 nan 0.000 0.497 453 P HA -0.146 nan 4.420 nan 0.000 0.216 453 P C 1.860 179.192 177.300 0.053 0.000 1.150 453 P CA 0.916 64.080 63.100 0.106 0.000 0.837 453 P CB -0.136 31.678 31.700 0.190 0.000 0.786 454 L N -1.839 119.433 121.223 0.081 0.000 2.007 454 L HA -0.012 4.329 4.340 0.003 0.000 0.205 454 L C 2.075 178.908 176.870 -0.061 0.000 1.073 454 L CA 1.736 56.581 54.840 0.008 0.000 0.744 454 L CB -1.406 40.645 42.059 -0.014 0.000 0.898 454 L HN -0.071 nan 8.230 nan 0.000 0.435 455 W N 0.492 121.777 121.300 -0.024 0.000 2.374 455 W HA -0.169 4.493 4.660 0.003 0.000 0.288 455 W C 2.642 179.154 176.519 -0.012 0.000 1.218 455 W CA 1.560 58.906 57.345 0.001 0.000 1.245 455 W CB -0.135 29.292 29.460 -0.055 0.000 1.126 455 W HN 0.333 nan 8.180 nan 0.000 0.545 456 E N -0.385 119.832 120.200 0.027 0.000 2.051 456 E HA -0.200 4.151 4.350 0.003 0.000 0.192 456 E C 1.846 178.453 176.600 0.011 0.000 0.991 456 E CA 1.988 58.343 56.400 -0.075 0.000 0.799 456 E CB -0.184 29.358 29.700 -0.263 0.000 0.748 456 E HN 0.082 nan 8.360 nan 0.000 0.449 457 T N 0.640 115.207 114.554 0.021 0.000 2.867 457 T HA -0.150 4.201 4.350 0.003 0.000 0.268 457 T C 1.161 175.882 174.700 0.035 0.000 1.057 457 T CA 0.984 63.095 62.100 0.018 0.000 1.136 457 T CB -0.310 68.567 68.868 0.016 0.000 0.874 457 T HN 0.436 nan 8.240 nan 0.000 0.466 458 W N 1.969 123.209 121.300 -0.099 0.000 2.409 458 W HA 0.034 4.695 4.660 0.002 0.000 0.299 458 W C 2.365 178.865 176.519 -0.031 0.000 1.203 458 W CA 0.914 58.193 57.345 -0.111 0.000 1.298 458 W CB -0.433 28.868 29.460 -0.266 0.000 1.127 458 W HN 0.278 nan 8.180 nan 0.000 0.528 459 A N 0.612 123.507 122.820 0.124 0.000 1.972 459 A HA -0.248 4.074 4.320 0.003 0.000 0.219 459 A C 1.570 179.098 177.584 -0.093 0.000 1.169 459 A CA 2.247 54.307 52.037 0.039 0.000 0.635 459 A CB -1.005 18.056 19.000 0.101 0.000 0.810 459 A HN 0.305 nan 8.150 nan 0.000 0.446 460 D N -0.762 119.583 120.400 -0.092 0.000 2.084 460 D HA -0.112 4.529 4.640 0.003 0.000 0.196 460 D C 1.830 178.024 176.300 -0.176 0.000 0.985 460 D CA 1.226 55.163 54.000 -0.104 0.000 0.826 460 D CB -0.178 40.579 40.800 -0.072 0.000 0.978 460 D HN 0.282 nan 8.370 nan 0.000 0.456 461 L N 0.337 121.400 121.223 -0.267 0.000 2.012 461 L HA -0.101 4.241 4.340 0.003 0.000 0.210 461 L C 1.635 178.274 176.870 -0.385 0.000 1.073 461 L CA 1.371 56.006 54.840 -0.343 0.000 0.748 461 L CB -0.307 41.466 42.059 -0.477 0.000 0.891 461 L HN 0.141 nan 8.230 nan 0.000 0.431 462 V N -2.042 117.568 119.914 -0.507 0.000 3.170 462 V HA 0.209 4.330 4.120 0.003 0.000 0.354 462 V C 0.735 176.701 176.094 -0.214 0.000 1.350 462 V CA -0.527 61.544 62.300 -0.382 0.000 1.244 462 V CB -1.155 30.380 31.823 -0.480 0.000 1.222 462 V HN 0.467 nan 8.190 nan 0.000 0.478 463 Q N 3.160 122.856 119.800 -0.174 0.000 2.283 463 Q HA 0.113 4.455 4.340 0.003 0.000 0.301 463 Q C -1.566 174.384 176.000 -0.083 0.000 1.063 463 Q CA -0.291 55.448 55.803 -0.106 0.000 0.952 463 Q CB 1.034 29.719 28.738 -0.089 0.000 1.166 463 Q HN 0.530 nan 8.270 nan 0.000 0.381 464 P HA 0.147 nan 4.420 nan 0.000 0.270 464 P C -0.728 176.547 177.300 -0.042 0.000 1.754 464 P CA -0.192 62.880 63.100 -0.047 0.000 1.202 464 P CB 0.617 32.296 31.700 -0.034 0.000 1.592 465 D N 1.531 121.901 120.400 -0.050 0.000 2.117 465 D HA -0.118 4.523 4.640 0.003 0.000 0.197 465 D C 1.661 177.941 176.300 -0.033 0.000 0.987 465 D CA 1.372 55.349 54.000 -0.038 0.000 0.829 465 D CB -0.287 40.496 40.800 -0.029 0.000 0.961 465 D HN 0.247 nan 8.370 nan 0.000 0.460 466 A N 0.627 123.447 122.820 0.000 0.000 2.276 466 A HA -0.039 4.283 4.320 0.003 0.000 0.212 466 A C 1.896 179.471 177.584 -0.016 0.000 1.230 466 A CA 0.257 52.311 52.037 0.028 0.000 0.844 466 A CB -0.071 19.079 19.000 0.250 0.000 0.860 466 A HN -0.029 nan 8.150 nan 0.000 0.486 467 Q N 1.158 120.942 119.800 -0.026 0.000 2.061 467 Q HA -0.200 4.141 4.340 0.003 0.000 0.204 467 Q C 1.034 177.009 176.000 -0.041 0.000 0.984 467 Q CA 2.448 58.238 55.803 -0.021 0.000 0.846 467 Q CB -0.296 28.431 28.738 -0.017 0.000 0.902 467 Q HN 0.627 nan 8.270 nan 0.000 0.421 468 D N -0.310 120.049 120.400 -0.067 0.000 2.104 468 D HA -0.148 4.494 4.640 0.003 0.000 0.194 468 D C 1.893 178.130 176.300 -0.107 0.000 0.994 468 D CA 1.313 55.270 54.000 -0.071 0.000 0.830 468 D CB -0.281 40.475 40.800 -0.073 0.000 0.959 468 D HN 0.342 nan 8.370 nan 0.000 0.452 469 I N 0.115 120.560 120.570 -0.208 0.000 2.127 469 I HA -0.261 3.910 4.170 0.003 0.000 0.241 469 I C 2.232 178.228 176.117 -0.202 0.000 1.075 469 I CA 0.617 61.729 61.300 -0.312 0.000 1.334 469 I CB -0.148 37.493 38.000 -0.597 0.000 1.040 469 I HN 0.018 nan 8.210 nan 0.000 0.405 470 L N 0.588 121.745 121.223 -0.111 0.000 2.127 470 L HA -0.258 4.083 4.340 0.003 0.000 0.211 470 L C 1.949 178.829 176.870 0.016 0.000 1.089 470 L CA 1.926 56.756 54.840 -0.017 0.000 0.757 470 L CB -0.812 41.269 42.059 0.037 0.000 0.899 470 L HN 0.243 nan 8.230 nan 0.000 0.434 471 D N -1.690 118.708 120.400 -0.003 0.000 2.103 471 D HA -0.115 4.526 4.640 0.003 0.000 0.199 471 D C 2.028 178.339 176.300 0.017 0.000 0.978 471 D CA 1.720 55.730 54.000 0.017 0.000 0.829 471 D CB -0.215 40.591 40.800 0.010 0.000 0.981 471 D HN 0.292 nan 8.370 nan 0.000 0.464 472 T N 1.813 116.364 114.554 -0.005 0.000 2.720 472 T HA -0.154 4.198 4.350 0.003 0.000 0.268 472 T C 1.950 176.656 174.700 0.010 0.000 1.037 472 T CA 0.577 62.681 62.100 0.008 0.000 1.144 472 T CB -0.342 68.529 68.868 0.006 0.000 0.864 472 T HN 0.020 nan 8.240 nan 0.000 0.444 473 L N 1.604 122.809 121.223 -0.029 0.000 2.012 473 L HA -0.089 4.253 4.340 0.003 0.000 0.210 473 L C 2.201 179.105 176.870 0.057 0.000 1.073 473 L CA 1.852 56.675 54.840 -0.028 0.000 0.748 473 L CB -0.701 41.323 42.059 -0.057 0.000 0.891 473 L HN 0.261 nan 8.230 nan 0.000 0.431 474 E N -0.809 119.434 120.200 0.071 0.000 2.268 474 E HA -0.174 4.177 4.350 0.003 0.000 0.195 474 E C 1.629 178.280 176.600 0.085 0.000 0.995 474 E CA 0.981 57.422 56.400 0.069 0.000 0.836 474 E CB -0.087 29.649 29.700 0.060 0.000 0.763 474 E HN 0.595 nan 8.360 nan 0.000 0.491 475 D N 0.499 120.953 120.400 0.090 0.000 2.137 475 D HA -0.061 4.581 4.640 0.003 0.000 0.202 475 D C 1.603 178.011 176.300 0.181 0.000 0.970 475 D CA 0.607 54.673 54.000 0.111 0.000 0.837 475 D CB -0.139 40.709 40.800 0.081 0.000 0.981 475 D HN 0.095 nan 8.370 nan 0.000 0.475 476 N N 1.120 119.939 118.700 0.199 0.000 2.244 476 N HA -0.127 4.614 4.740 0.003 0.000 0.183 476 N C 1.826 177.616 175.510 0.466 0.000 1.016 476 N CA 0.369 53.625 53.050 0.343 0.000 0.866 476 N CB -0.120 38.605 38.487 0.397 0.000 0.980 476 N HN 0.127 nan 8.380 nan 0.000 0.430 477 R N 1.686 122.377 120.500 0.319 0.000 2.083 477 R HA -0.023 4.318 4.340 0.003 0.000 0.237 477 R C 1.178 177.628 176.300 0.250 0.000 1.137 477 R CA 1.213 57.479 56.100 0.277 0.000 0.951 477 R CB -0.455 29.923 30.300 0.130 0.000 0.851 477 R HN 0.261 nan 8.270 nan 0.000 0.434 478 N N -0.296 118.520 118.700 0.193 0.000 2.270 478 N HA -0.174 4.567 4.740 0.003 0.000 0.181 478 N C 1.471 177.076 175.510 0.158 0.000 1.016 478 N CA 1.077 54.211 53.050 0.140 0.000 0.870 478 N CB -0.506 38.041 38.487 0.100 0.000 0.979 478 N HN 0.319 nan 8.380 nan 0.000 0.431 479 W N 1.294 122.622 121.300 0.047 0.000 2.354 479 W HA -0.174 4.487 4.660 0.003 0.000 0.315 479 W C 1.875 178.365 176.519 -0.048 0.000 1.206 479 W CA 1.263 58.590 57.345 -0.030 0.000 1.290 479 W CB -0.674 28.733 29.460 -0.089 0.000 1.152 479 W HN -0.021 nan 8.180 nan 0.000 0.489 480 Y N 0.783 121.259 120.300 0.294 0.000 2.224 480 Y HA -0.301 4.250 4.550 0.003 0.000 0.289 480 Y C 2.673 178.525 175.900 -0.080 0.000 1.146 480 Y CA 2.329 60.481 58.100 0.086 0.000 1.182 480 Y CB -1.229 37.378 38.460 0.244 0.000 0.983 480 Y HN 0.110 nan 8.280 nan 0.000 0.524 481 Q N 0.339 120.216 119.800 0.128 0.000 2.124 481 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 481 Q C 2.279 178.244 176.000 -0.059 0.000 0.977 481 Q CA 2.211 58.037 55.803 0.040 0.000 0.850 481 Q CB -0.534 28.230 28.738 0.043 0.000 0.901 481 Q HN 0.398 nan 8.270 nan 0.000 0.429 482 S N -1.332 114.279 115.700 -0.148 0.000 2.489 482 S HA -0.012 4.459 4.470 0.003 0.000 0.228 482 S C 1.500 175.920 174.600 -0.300 0.000 0.995 482 S CA 0.640 58.713 58.200 -0.212 0.000 0.934 482 S CB -0.071 62.983 63.200 -0.243 0.000 0.771 482 S HN 0.333 nan 8.310 nan 0.000 0.522 483 M N 1.247 120.604 119.600 -0.405 0.000 2.495 483 M HA 0.423 4.905 4.480 0.003 0.000 0.237 483 M C 0.214 176.410 176.300 -0.174 0.000 1.131 483 M CA -0.214 54.840 55.300 -0.409 0.000 1.032 483 M CB -0.835 31.333 32.600 -0.719 0.000 1.513 483 M HN 0.312 nan 8.290 nan 0.000 0.488 484 I N 2.673 123.184 120.570 -0.098 0.000 2.587 484 I HA 0.015 4.187 4.170 0.003 0.000 0.284 484 I C -1.721 174.369 176.117 -0.045 0.000 1.134 484 I CA -1.424 59.855 61.300 -0.035 0.000 1.410 484 I CB -0.007 37.986 38.000 -0.011 0.000 1.392 484 I HN -0.085 nan 8.210 nan 0.000 0.545 485 P HA -0.020 nan 4.420 nan 0.000 0.266 485 P C -0.484 176.804 177.300 -0.020 0.000 1.195 485 P CA -0.130 62.954 63.100 -0.026 0.000 0.768 485 P CB 0.352 32.046 31.700 -0.010 0.000 0.838 486 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 486 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 486 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 486 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 486 Q HN 0.000 nan 8.270 nan 0.000 0.481