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_C 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 0.000 176.409 176.300 0.182 0.000 0.893 155 R CA 0.000 56.189 56.100 0.148 0.000 0.921 155 R CB 0.000 30.337 30.300 0.061 0.000 0.687 156 F N 0.125 120.216 119.950 0.236 0.000 2.383 156 F HA 0.514 5.047 4.527 0.010 0.000 0.287 156 F C 2.405 178.428 175.800 0.372 0.000 1.069 156 F CA 0.968 59.103 58.000 0.226 0.000 1.402 156 F CB -0.056 39.028 39.000 0.139 0.000 1.116 156 F HN 1.411 nan 8.300 nan 0.000 0.549 157 G N -0.407 108.573 108.800 0.301 0.000 2.142 157 G HA2 0.233 4.200 3.960 0.010 0.000 0.225 157 G HA3 0.233 4.200 3.960 0.010 0.000 0.225 157 G C -0.078 174.807 174.900 -0.026 0.000 1.015 157 G CA 0.611 45.712 45.100 0.001 0.000 0.716 157 G HN 2.240 nan 8.290 nan 0.000 0.508 158 V N -1.167 118.770 119.914 0.038 0.000 3.216 158 V HA 0.590 4.716 4.120 0.010 0.000 0.273 158 V C -0.634 175.509 176.094 0.082 0.000 1.664 158 V CA -0.505 61.819 62.300 0.041 0.000 1.021 158 V CB 1.673 33.531 31.823 0.057 0.000 1.250 158 V HN 0.575 nan 8.190 nan 0.000 0.463 159 N N 2.484 121.243 118.700 0.098 0.000 2.492 159 N HA 0.423 5.169 4.740 0.010 0.000 0.260 159 N C -0.601 175.077 175.510 0.281 0.000 1.215 159 N CA 1.265 54.405 53.050 0.150 0.000 0.923 159 N CB 1.273 39.815 38.487 0.092 0.000 1.092 159 N HN 1.069 nan 8.380 nan 0.000 0.448 160 T N 0.271 114.958 114.554 0.222 0.000 2.893 160 T HA 0.478 4.834 4.350 0.010 0.000 0.337 160 T C 0.092 174.860 174.700 0.113 0.000 1.587 160 T CA 0.262 62.444 62.100 0.137 0.000 1.066 160 T CB 0.883 69.797 68.868 0.078 0.000 1.414 160 T HN 0.554 nan 8.240 nan 0.000 0.488 161 E N 1.462 121.701 120.200 0.065 0.000 2.391 161 E HA 0.190 4.546 4.350 0.010 0.000 0.206 161 E C 0.746 177.373 176.600 0.046 0.000 0.851 161 E CA 0.586 57.027 56.400 0.069 0.000 1.059 161 E CB -0.267 29.485 29.700 0.087 0.000 1.065 161 E HN 0.797 nan 8.360 nan 0.000 0.512 162 N N 0.863 119.592 118.700 0.047 0.000 2.575 162 N HA 0.125 4.871 4.740 0.010 0.000 0.275 162 N C 0.771 176.276 175.510 -0.009 0.000 1.202 162 N CA 0.375 53.466 53.050 0.068 0.000 0.945 162 N CB 0.783 39.352 38.487 0.137 0.000 1.247 162 N HN 0.521 nan 8.380 nan 0.000 0.510 163 E N 0.990 121.180 120.200 -0.015 0.000 2.208 163 E HA -0.332 4.024 4.350 0.010 0.000 0.202 163 E C 0.264 176.802 176.600 -0.103 0.000 1.014 163 E CA 1.613 57.994 56.400 -0.031 0.000 0.819 163 E CB 0.063 29.759 29.700 -0.007 0.000 0.735 163 E HN 0.357 nan 8.360 nan 0.000 0.469 164 D N -0.358 119.928 120.400 -0.190 0.000 2.097 164 D HA -0.169 4.478 4.640 0.010 0.000 0.195 164 D C 1.875 177.956 176.300 -0.365 0.000 0.989 164 D CA 1.335 55.162 54.000 -0.289 0.000 0.827 164 D CB -0.326 40.237 40.800 -0.396 0.000 0.966 164 D HN 0.387 nan 8.370 nan 0.000 0.456 165 H N -0.319 118.534 119.070 -0.361 0.000 2.353 165 H HA -0.077 4.486 4.556 0.011 0.000 0.300 165 H C 2.198 177.293 175.328 -0.388 0.000 1.090 165 H CA 0.757 56.471 56.048 -0.557 0.000 1.327 165 H CB -0.498 28.461 29.762 -1.339 0.000 1.383 165 H HN 0.127 nan 8.280 nan 0.000 0.508 166 L N 1.394 122.504 121.223 -0.189 0.000 2.083 166 L HA -0.069 4.277 4.340 0.010 0.000 0.209 166 L C 2.505 179.399 176.870 0.039 0.000 1.083 166 L CA 1.796 56.672 54.840 0.060 0.000 0.752 166 L CB -0.912 41.209 42.059 0.104 0.000 0.899 166 L HN 0.162 nan 8.230 nan 0.000 0.433 167 A N -0.651 122.158 122.820 -0.019 0.000 1.933 167 A HA -0.239 4.087 4.320 0.010 0.000 0.218 167 A C 2.478 180.061 177.584 -0.003 0.000 1.175 167 A CA 1.877 53.908 52.037 -0.010 0.000 0.628 167 A CB -0.561 18.418 19.000 -0.036 0.000 0.814 167 A HN 0.529 nan 8.150 nan 0.000 0.444 168 K N -0.728 119.661 120.400 -0.018 0.000 2.116 168 K HA -0.129 4.197 4.320 0.010 0.000 0.203 168 K C 1.936 178.563 176.600 0.045 0.000 1.052 168 K CA 1.317 57.606 56.287 0.004 0.000 0.952 168 K CB -0.063 32.430 32.500 -0.011 0.000 0.729 168 K HN 0.306 nan 8.250 nan 0.000 0.446 169 E N 1.078 121.325 120.200 0.079 0.000 2.110 169 E HA -0.113 4.243 4.350 0.010 0.000 0.193 169 E C 1.596 178.248 176.600 0.087 0.000 0.988 169 E CA 1.085 57.555 56.400 0.117 0.000 0.804 169 E CB -0.083 29.741 29.700 0.206 0.000 0.745 169 E HN 0.318 nan 8.360 nan 0.000 0.458 170 L N 0.468 121.735 121.223 0.074 0.000 2.610 170 L HA -0.010 4.336 4.340 0.010 0.000 0.232 170 L C 1.728 178.630 176.870 0.054 0.000 1.149 170 L CA 0.445 55.322 54.840 0.062 0.000 0.872 170 L CB -0.212 41.879 42.059 0.053 0.000 0.992 170 L HN 0.145 nan 8.230 nan 0.000 0.447 171 E N 0.059 120.288 120.200 0.050 0.000 2.274 171 E HA -0.152 4.204 4.350 0.010 0.000 0.194 171 E C 0.599 177.233 176.600 0.057 0.000 0.996 171 E CA 0.651 57.077 56.400 0.045 0.000 0.840 171 E CB 0.172 29.892 29.700 0.035 0.000 0.772 171 E HN 0.460 nan 8.360 nan 0.000 0.491 172 D N 0.406 120.846 120.400 0.066 0.000 2.358 172 D HA -0.013 4.633 4.640 0.010 0.000 0.224 172 D C 1.504 177.862 176.300 0.097 0.000 1.123 172 D CA -0.043 54.004 54.000 0.077 0.000 0.833 172 D CB 0.364 41.208 40.800 0.073 0.000 0.946 172 D HN 0.087 nan 8.370 nan 0.000 0.505 173 L N 1.271 122.555 121.223 0.103 0.000 2.089 173 L HA -0.206 4.140 4.340 0.010 0.000 0.213 173 L C 1.061 178.067 176.870 0.226 0.000 1.079 173 L CA 1.687 56.614 54.840 0.144 0.000 0.758 173 L CB -0.240 41.893 42.059 0.122 0.000 0.891 173 L HN -0.044 nan 8.230 nan 0.000 0.433 174 N N -0.563 118.243 118.700 0.178 0.000 2.268 174 N HA 0.090 4.836 4.740 0.010 0.000 0.204 174 N C -0.329 175.244 175.510 0.106 0.000 1.124 174 N CA 0.240 53.364 53.050 0.124 0.000 0.838 174 N CB 0.180 38.720 38.487 0.088 0.000 0.994 174 N HN 0.438 nan 8.380 nan 0.000 0.489 175 K N -0.841 119.641 120.400 0.137 0.000 2.203 175 K HA 0.189 4.515 4.320 0.010 0.000 0.251 175 K C 0.256 176.998 176.600 0.238 0.000 0.944 175 K CA -0.808 55.578 56.287 0.165 0.000 0.829 175 K CB 1.939 34.515 32.500 0.127 0.000 1.125 175 K HN 0.026 nan 8.250 nan 0.000 0.430 176 W N 1.923 123.235 121.300 0.020 0.000 2.425 176 W HA -0.077 4.589 4.660 0.010 0.000 0.277 176 W C 1.003 177.537 176.519 0.025 0.000 1.231 176 W CA 1.409 58.762 57.345 0.013 0.000 1.248 176 W CB 0.344 29.796 29.460 -0.013 0.000 1.117 176 W HN 0.887 nan 8.180 nan 0.000 0.568 177 G N 1.070 109.987 108.800 0.195 0.000 2.956 177 G HA2 -0.039 3.927 3.960 0.010 0.000 0.207 177 G HA3 -0.039 3.927 3.960 0.010 0.000 0.207 177 G C 0.381 175.313 174.900 0.052 0.000 1.162 177 G CA -0.444 44.715 45.100 0.099 0.000 0.796 177 G HN 0.117 nan 8.290 nan 0.000 0.527 178 L N 0.532 121.778 121.223 0.038 0.000 2.506 178 L HA 0.160 4.507 4.340 0.010 0.000 0.281 178 L C -0.032 176.847 176.870 0.014 0.000 1.228 178 L CA -0.279 54.580 54.840 0.031 0.000 0.850 178 L CB 0.656 42.733 42.059 0.029 0.000 1.110 178 L HN 0.008 nan 8.230 nan 0.000 0.496 179 N N 4.450 123.169 118.700 0.032 0.000 2.609 179 N HA 0.064 4.810 4.740 0.010 0.000 0.234 179 N C 0.627 176.130 175.510 -0.012 0.000 1.001 179 N CA -0.315 52.759 53.050 0.041 0.000 0.926 179 N CB 0.973 39.501 38.487 0.067 0.000 1.130 179 N HN 0.748 nan 8.380 nan 0.000 0.510 180 I N 3.440 123.943 120.570 -0.111 0.000 2.614 180 I HA -0.080 4.097 4.170 0.010 0.000 0.258 180 I C 1.102 177.037 176.117 -0.303 0.000 1.189 180 I CA 1.087 62.261 61.300 -0.211 0.000 1.462 180 I CB -0.175 37.672 38.000 -0.254 0.000 1.092 180 I HN 0.397 nan 8.210 nan 0.000 0.442 181 F N 0.711 120.562 119.950 -0.164 0.000 2.134 181 F HA -0.198 4.336 4.527 0.011 0.000 0.299 181 F C 2.323 177.985 175.800 -0.231 0.000 1.097 181 F CA 1.387 59.250 58.000 -0.228 0.000 1.264 181 F CB -0.987 37.838 39.000 -0.291 0.000 1.001 181 F HN 0.167 nan 8.300 nan 0.000 0.479 182 N N 0.174 118.849 118.700 -0.041 0.000 2.270 182 N HA -0.092 4.654 4.740 0.010 0.000 0.181 182 N C 2.106 177.476 175.510 -0.233 0.000 1.016 182 N CA 1.072 53.983 53.050 -0.232 0.000 0.870 182 N CB -0.693 37.738 38.487 -0.093 0.000 0.979 182 N HN 0.127 nan 8.380 nan 0.000 0.431 183 V N 1.818 121.696 119.914 -0.061 0.000 2.332 183 V HA -0.208 3.918 4.120 0.010 0.000 0.248 183 V C 2.496 178.562 176.094 -0.047 0.000 1.055 183 V CA 1.873 64.177 62.300 0.007 0.000 1.038 183 V CB -1.001 30.821 31.823 -0.002 0.000 0.651 183 V HN 0.286 nan 8.190 nan 0.000 0.450 184 A N 0.548 123.304 122.820 -0.107 0.000 1.930 184 A HA -0.055 4.271 4.320 0.010 0.000 0.217 184 A C 2.416 179.922 177.584 -0.130 0.000 1.175 184 A CA 1.805 53.781 52.037 -0.102 0.000 0.627 184 A CB -1.153 17.778 19.000 -0.114 0.000 0.815 184 A HN 0.533 nan 8.150 nan 0.000 0.443 185 G N -1.742 106.913 108.800 -0.242 0.000 2.432 185 G HA2 -0.128 3.838 3.960 0.010 0.000 0.219 185 G HA3 -0.128 3.838 3.960 0.010 0.000 0.219 185 G C 0.921 175.628 174.900 -0.322 0.000 1.135 185 G CA 0.926 45.817 45.100 -0.348 0.000 0.767 185 G HN 0.552 nan 8.290 nan 0.000 0.550 186 Y N 0.825 121.086 120.300 -0.066 0.000 2.683 186 Y HA 0.363 4.919 4.550 0.010 0.000 0.297 186 Y C 1.336 177.186 175.900 -0.084 0.000 1.147 186 Y CA -0.691 57.365 58.100 -0.074 0.000 1.274 186 Y CB -0.024 38.433 38.460 -0.005 0.000 1.143 186 Y HN 0.222 nan 8.280 nan 0.000 0.527 187 S N -2.964 112.734 115.700 -0.003 0.000 3.093 187 S HA 0.161 4.637 4.470 0.010 0.000 0.251 187 S C -0.389 174.239 174.600 0.046 0.000 0.905 187 S CA -0.500 57.711 58.200 0.018 0.000 1.124 187 S CB -1.035 62.198 63.200 0.054 0.000 1.124 187 S HN 0.542 nan 8.310 nan 0.000 0.574 188 H N 1.614 120.701 119.070 0.028 0.000 2.791 188 H HA -0.170 4.392 4.556 0.010 0.000 0.302 188 H C 0.353 175.676 175.328 -0.009 0.000 1.198 188 H CA 0.805 56.859 56.048 0.009 0.000 1.145 188 H CB -1.900 27.869 29.762 0.012 0.000 1.385 188 H HN 0.685 nan 8.280 nan 0.000 0.409 189 N N 0.103 118.828 118.700 0.042 0.000 2.727 189 N HA -0.190 4.556 4.740 0.010 0.000 0.251 189 N C -0.907 174.605 175.510 0.004 0.000 1.040 189 N CA 0.971 54.025 53.050 0.006 0.000 0.712 189 N CB -0.140 38.353 38.487 0.011 0.000 0.912 189 N HN 0.466 nan 8.380 nan 0.000 0.545 190 R N -0.065 120.438 120.500 0.005 0.000 2.881 190 R HA 0.250 4.596 4.340 0.010 0.000 0.331 190 R C -1.853 174.432 176.300 -0.025 0.000 1.207 190 R CA -1.031 55.063 56.100 -0.010 0.000 1.265 190 R CB 0.731 31.040 30.300 0.014 0.000 1.351 190 R HN 0.333 nan 8.270 nan 0.000 0.613 191 P HA -0.152 nan 4.420 nan 0.000 0.220 191 P C 1.308 178.567 177.300 -0.068 0.000 1.148 191 P CA 0.579 63.640 63.100 -0.064 0.000 0.803 191 P CB 0.491 32.125 31.700 -0.110 0.000 0.782 192 L N 0.256 121.415 121.223 -0.106 0.000 2.023 192 L HA -0.046 4.301 4.340 0.010 0.000 0.205 192 L C 2.344 179.180 176.870 -0.057 0.000 1.073 192 L CA 2.278 57.047 54.840 -0.120 0.000 0.745 192 L CB -1.679 40.256 42.059 -0.207 0.000 0.900 192 L HN -0.103 nan 8.230 nan 0.000 0.435 193 T N -1.283 113.235 114.554 -0.060 0.000 2.708 193 T HA -0.248 4.109 4.350 0.010 0.000 0.266 193 T C 2.045 176.790 174.700 0.075 0.000 1.037 193 T CA 1.529 63.604 62.100 -0.041 0.000 1.146 193 T CB -0.872 67.951 68.868 -0.074 0.000 0.865 193 T HN 0.613 nan 8.240 nan 0.000 0.435 194 C N 0.912 120.254 119.300 0.070 0.000 2.442 194 C HA -0.036 4.430 4.460 0.010 0.000 0.279 194 C C 2.545 177.626 174.990 0.152 0.000 1.237 194 C CA 0.468 59.563 59.018 0.129 0.000 1.722 194 C CB -1.307 26.484 27.740 0.086 0.000 2.056 194 C HN 0.525 nan 8.230 nan 0.000 0.469 195 I N 0.657 121.280 120.570 0.088 0.000 2.394 195 I HA -0.124 4.053 4.170 0.010 0.000 0.251 195 I C 2.327 178.520 176.117 0.128 0.000 1.136 195 I CA 1.664 63.010 61.300 0.077 0.000 1.425 195 I CB -0.352 37.661 38.000 0.022 0.000 1.079 195 I HN 0.309 nan 8.210 nan 0.000 0.425 196 M N -1.300 118.409 119.600 0.180 0.000 2.200 196 M HA -0.202 4.284 4.480 0.010 0.000 0.265 196 M C 2.267 178.850 176.300 0.472 0.000 1.066 196 M CA 1.534 57.022 55.300 0.314 0.000 1.127 196 M CB -1.262 31.488 32.600 0.251 0.000 1.379 196 M HN 0.317 nan 8.290 nan 0.000 0.420 197 Y N 1.122 121.607 120.300 0.308 0.000 2.293 197 Y HA -0.062 4.493 4.550 0.007 0.000 0.291 197 Y C 2.275 178.243 175.900 0.113 0.000 1.137 197 Y CA 1.306 59.560 58.100 0.256 0.000 1.202 197 Y CB -0.443 38.154 38.460 0.228 0.000 0.990 197 Y HN 0.179 nan 8.280 nan 0.000 0.537 198 A N -0.015 122.859 122.820 0.090 0.000 1.898 198 A HA -0.071 4.255 4.320 0.010 0.000 0.214 198 A C 2.317 179.855 177.584 -0.076 0.000 1.183 198 A CA 1.508 53.512 52.037 -0.056 0.000 0.622 198 A CB -0.929 18.074 19.000 0.005 0.000 0.824 198 A HN 0.462 nan 8.150 nan 0.000 0.444 199 I N -1.697 118.853 120.570 -0.033 0.000 2.226 199 I HA -0.233 3.943 4.170 0.010 0.000 0.245 199 I C 2.187 178.249 176.117 -0.092 0.000 1.100 199 I CA 1.260 62.441 61.300 -0.198 0.000 1.374 199 I CB -0.323 37.578 38.000 -0.164 0.000 1.057 199 I HN 0.272 nan 8.210 nan 0.000 0.413 200 F N 1.049 120.897 119.950 -0.170 0.000 2.186 200 F HA -0.199 4.334 4.527 0.008 0.000 0.299 200 F C 2.666 178.332 175.800 -0.223 0.000 1.090 200 F CA 1.417 59.288 58.000 -0.214 0.000 1.307 200 F CB -0.527 38.194 39.000 -0.464 0.000 1.019 200 F HN 0.084 nan 8.300 nan 0.000 0.489 201 Q N -0.553 119.174 119.800 -0.122 0.000 2.083 201 Q HA -0.211 4.135 4.340 0.010 0.000 0.198 201 Q C 2.110 178.042 176.000 -0.113 0.000 0.969 201 Q CA 1.449 57.151 55.803 -0.168 0.000 0.838 201 Q CB -0.233 28.330 28.738 -0.291 0.000 0.900 201 Q HN 0.291 nan 8.270 nan 0.000 0.436 202 E N 1.318 121.456 120.200 -0.102 0.000 2.118 202 E HA -0.184 4.172 4.350 0.010 0.000 0.195 202 E C 1.310 177.893 176.600 -0.029 0.000 0.992 202 E CA 1.385 57.755 56.400 -0.050 0.000 0.804 202 E CB 0.087 29.768 29.700 -0.032 0.000 0.741 202 E HN 0.137 nan 8.360 nan 0.000 0.458 203 R N -0.122 120.338 120.500 -0.067 0.000 2.317 203 R HA 0.063 4.409 4.340 0.010 0.000 0.208 203 R C 0.040 176.291 176.300 -0.082 0.000 0.914 203 R CA 0.619 56.685 56.100 -0.056 0.000 1.060 203 R CB 0.132 30.381 30.300 -0.085 0.000 1.015 203 R HN 0.120 nan 8.270 nan 0.000 0.498 204 D N 0.252 120.601 120.400 -0.085 0.000 2.837 204 D HA -0.188 4.459 4.640 0.010 0.000 0.230 204 D C 0.472 176.723 176.300 -0.082 0.000 1.152 204 D CA 0.470 54.426 54.000 -0.074 0.000 0.736 204 D CB -0.988 39.775 40.800 -0.063 0.000 1.084 204 D HN 0.263 nan 8.370 nan 0.000 0.429 205 L N -0.498 120.660 121.223 -0.109 0.000 2.156 205 L HA -0.071 4.275 4.340 0.010 0.000 0.208 205 L C 2.565 179.514 176.870 0.133 0.000 1.095 205 L CA 0.549 55.359 54.840 -0.050 0.000 0.770 205 L CB -0.275 41.525 42.059 -0.431 0.000 0.914 205 L HN 0.268 nan 8.230 nan 0.000 0.439 206 L N -0.495 120.796 121.223 0.114 0.000 2.012 206 L HA -0.217 4.130 4.340 0.010 0.000 0.210 206 L C 2.757 179.679 176.870 0.087 0.000 1.073 206 L CA 1.205 56.121 54.840 0.126 0.000 0.748 206 L CB -0.602 41.488 42.059 0.051 0.000 0.891 206 L HN 0.225 nan 8.230 nan 0.000 0.431 207 K N -0.235 120.177 120.400 0.021 0.000 2.031 207 K HA -0.066 4.260 4.320 0.010 0.000 0.205 207 K C 2.132 178.695 176.600 -0.062 0.000 1.049 207 K CA 1.619 57.900 56.287 -0.010 0.000 0.939 207 K CB -0.826 31.656 32.500 -0.031 0.000 0.717 207 K HN 0.254 nan 8.250 nan 0.000 0.438 208 T N 0.864 115.328 114.554 -0.150 0.000 2.737 208 T HA -0.138 4.218 4.350 0.010 0.000 0.269 208 T C 1.104 175.489 174.700 -0.525 0.000 1.040 208 T CA 1.352 63.221 62.100 -0.385 0.000 1.142 208 T CB -0.182 68.337 68.868 -0.581 0.000 0.861 208 T HN 0.075 nan 8.240 nan 0.000 0.456 209 F N 0.458 120.434 119.950 0.044 0.000 2.668 209 F HA 0.437 4.970 4.527 0.010 0.000 0.301 209 F C 0.644 176.487 175.800 0.072 0.000 1.106 209 F CA -0.960 57.082 58.000 0.069 0.000 1.289 209 F CB -0.169 38.899 39.000 0.113 0.000 1.006 209 F HN -0.162 nan 8.300 nan 0.000 0.535 210 R N 1.351 121.943 120.500 0.154 0.000 3.127 210 R HA -0.184 4.162 4.340 0.010 0.000 0.247 210 R C -0.951 175.430 176.300 0.135 0.000 0.896 210 R CA 0.422 56.593 56.100 0.118 0.000 0.624 210 R CB -2.137 28.220 30.300 0.095 0.000 1.154 210 R HN 0.314 nan 8.270 nan 0.000 0.474 211 I N 1.009 121.666 120.570 0.144 0.000 2.382 211 I HA 0.137 4.314 4.170 0.010 0.000 0.286 211 I C 0.916 177.095 176.117 0.103 0.000 1.002 211 I CA -0.628 60.748 61.300 0.126 0.000 1.135 211 I CB 1.889 39.996 38.000 0.178 0.000 1.288 211 I HN 0.252 nan 8.210 nan 0.000 0.448 212 S N 3.380 119.126 115.700 0.077 0.000 2.585 212 S HA 0.169 4.646 4.470 0.010 0.000 0.273 212 S C 1.076 175.741 174.600 0.108 0.000 1.339 212 S CA -0.577 57.674 58.200 0.085 0.000 1.028 212 S CB 1.505 64.752 63.200 0.079 0.000 0.906 212 S HN 0.612 nan 8.310 nan 0.000 0.528 213 S N 1.170 116.950 115.700 0.132 0.000 2.400 213 S HA -0.145 4.332 4.470 0.010 0.000 0.232 213 S C 1.561 176.208 174.600 0.078 0.000 1.025 213 S CA 1.259 59.553 58.200 0.157 0.000 0.993 213 S CB -0.618 62.685 63.200 0.173 0.000 0.808 213 S HN 0.884 nan 8.310 nan 0.000 0.478 214 D N 1.327 121.768 120.400 0.069 0.000 2.103 214 D HA -0.123 4.523 4.640 0.010 0.000 0.190 214 D C 1.891 178.172 176.300 -0.030 0.000 0.997 214 D CA 1.678 55.718 54.000 0.067 0.000 0.833 214 D CB -0.337 40.573 40.800 0.182 0.000 0.961 214 D HN 0.328 nan 8.370 nan 0.000 0.447 215 T N 0.105 114.558 114.554 -0.168 0.000 2.708 215 T HA -0.142 4.214 4.350 0.010 0.000 0.266 215 T C 1.762 176.391 174.700 -0.119 0.000 1.037 215 T CA 0.937 62.840 62.100 -0.329 0.000 1.146 215 T CB -0.628 68.032 68.868 -0.346 0.000 0.865 215 T HN 0.152 nan 8.240 nan 0.000 0.435 216 F N 1.965 121.820 119.950 -0.157 0.000 2.069 216 F HA -0.116 4.417 4.527 0.010 0.000 0.298 216 F C 2.017 177.740 175.800 -0.127 0.000 1.113 216 F CA 1.088 59.001 58.000 -0.146 0.000 1.214 216 F CB -0.358 38.569 39.000 -0.122 0.000 0.978 216 F HN 0.015 nan 8.300 nan 0.000 0.474 217 I N -0.182 120.328 120.570 -0.100 0.000 2.286 217 I HA -0.256 3.921 4.170 0.010 0.000 0.248 217 I C 2.293 178.295 176.117 -0.192 0.000 1.115 217 I CA 1.651 62.824 61.300 -0.211 0.000 1.392 217 I CB -1.962 35.918 38.000 -0.201 0.000 1.065 217 I HN 0.185 nan 8.210 nan 0.000 0.418 218 T N 0.442 114.923 114.554 -0.122 0.000 2.708 218 T HA -0.234 4.122 4.350 0.010 0.000 0.266 218 T C 1.862 176.492 174.700 -0.117 0.000 1.037 218 T CA 1.532 63.583 62.100 -0.082 0.000 1.146 218 T CB -0.530 68.330 68.868 -0.014 0.000 0.865 218 T HN 0.312 nan 8.240 nan 0.000 0.435 219 Y N 1.692 121.835 120.300 -0.262 0.000 2.114 219 Y HA -0.157 4.399 4.550 0.010 0.000 0.284 219 Y C 2.316 178.036 175.900 -0.299 0.000 1.143 219 Y CA 1.338 59.269 58.100 -0.281 0.000 1.135 219 Y CB -0.389 37.854 38.460 -0.362 0.000 0.980 219 Y HN 0.001 nan 8.280 nan 0.000 0.499 220 M N -0.219 119.101 119.600 -0.467 0.000 2.149 220 M HA -0.284 4.202 4.480 0.010 0.000 0.261 220 M C 2.216 178.308 176.300 -0.347 0.000 1.064 220 M CA 1.757 56.764 55.300 -0.489 0.000 1.102 220 M CB -1.165 31.116 32.600 -0.532 0.000 1.369 220 M HN 0.476 nan 8.290 nan 0.000 0.408 221 M N -1.120 118.322 119.600 -0.263 0.000 2.229 221 M HA -0.141 4.346 4.480 0.010 0.000 0.264 221 M C 1.962 178.180 176.300 -0.137 0.000 1.063 221 M CA 1.417 56.620 55.300 -0.161 0.000 1.114 221 M CB -0.593 31.938 32.600 -0.115 0.000 1.387 221 M HN 0.253 nan 8.290 nan 0.000 0.420 222 T N 1.102 115.536 114.554 -0.199 0.000 2.770 222 T HA -0.105 4.251 4.350 0.010 0.000 0.263 222 T C 1.690 176.306 174.700 -0.140 0.000 1.039 222 T CA 1.024 63.044 62.100 -0.134 0.000 1.142 222 T CB -0.285 68.464 68.868 -0.198 0.000 0.868 222 T HN 0.234 nan 8.240 nan 0.000 0.435 223 L N 1.585 122.552 121.223 -0.427 0.000 1.989 223 L HA -0.060 4.287 4.340 0.010 0.000 0.211 223 L C 2.460 179.335 176.870 0.007 0.000 1.071 223 L CA 2.048 56.676 54.840 -0.353 0.000 0.749 223 L CB -0.665 41.039 42.059 -0.592 0.000 0.890 223 L HN 0.276 nan 8.230 nan 0.000 0.431 224 E N -1.001 119.185 120.200 -0.022 0.000 2.160 224 E HA -0.262 4.094 4.350 0.010 0.000 0.195 224 E C 1.602 178.283 176.600 0.136 0.000 0.991 224 E CA 1.426 57.870 56.400 0.073 0.000 0.810 224 E CB -0.091 29.577 29.700 -0.054 0.000 0.742 224 E HN 0.540 nan 8.360 nan 0.000 0.466 225 D N -0.695 119.758 120.400 0.088 0.000 2.269 225 D HA -0.092 4.554 4.640 0.010 0.000 0.208 225 D C 0.833 177.154 176.300 0.035 0.000 0.963 225 D CA 0.807 54.841 54.000 0.056 0.000 0.864 225 D CB -0.043 40.768 40.800 0.020 0.000 0.936 225 D HN 0.341 nan 8.370 nan 0.000 0.505 226 H N -1.690 117.397 119.070 0.029 0.000 2.533 226 H HA 0.136 4.699 4.556 0.010 0.000 0.271 226 H C -0.440 174.911 175.328 0.038 0.000 1.000 226 H CA 0.039 56.097 56.048 0.016 0.000 1.149 226 H CB -0.154 29.563 29.762 -0.075 0.000 1.375 226 H HN 0.090 nan 8.280 nan 0.000 0.582 227 Y N 0.639 121.025 120.300 0.142 0.000 2.320 227 Y HA 0.154 4.710 4.550 0.010 0.000 0.334 227 Y C 0.421 176.454 175.900 0.222 0.000 1.055 227 Y CA -0.609 57.568 58.100 0.128 0.000 1.143 227 Y CB 0.549 39.028 38.460 0.031 0.000 1.193 227 Y HN 0.250 nan 8.280 nan 0.000 0.477 228 H N 1.635 120.801 119.070 0.160 0.000 2.878 228 H HA 0.045 4.607 4.556 0.010 0.000 0.290 228 H C 0.948 176.338 175.328 0.103 0.000 1.065 228 H CA 0.135 56.244 56.048 0.102 0.000 1.477 228 H CB 1.035 30.854 29.762 0.094 0.000 1.484 228 H HN 0.811 nan 8.280 nan 0.000 0.504 229 S N 2.000 117.804 115.700 0.173 0.000 2.453 229 S HA -0.179 4.297 4.470 0.010 0.000 0.231 229 S C 1.363 176.023 174.600 0.100 0.000 1.005 229 S CA 1.010 59.275 58.200 0.109 0.000 0.949 229 S CB 0.020 63.256 63.200 0.060 0.000 0.774 229 S HN 0.769 nan 8.310 nan 0.000 0.510 230 D N 1.195 121.660 120.400 0.108 0.000 2.349 230 D HA 0.054 4.701 4.640 0.010 0.000 0.224 230 D C 0.201 176.570 176.300 0.115 0.000 1.029 230 D CA -0.076 53.978 54.000 0.090 0.000 0.879 230 D CB -0.422 40.417 40.800 0.066 0.000 0.906 230 D HN 0.321 nan 8.370 nan 0.000 0.528 231 V N 1.280 121.285 119.914 0.152 0.000 2.406 231 V HA 0.385 4.511 4.120 0.010 0.000 0.272 231 V C 1.587 177.753 176.094 0.119 0.000 1.043 231 V CA -0.152 62.236 62.300 0.148 0.000 0.915 231 V CB 0.904 32.831 31.823 0.173 0.000 0.988 231 V HN 0.221 nan 8.190 nan 0.000 0.466 232 A N 4.572 127.457 122.820 0.108 0.000 1.883 232 A HA -0.218 4.108 4.320 0.010 0.000 0.217 232 A C 1.826 179.482 177.584 0.120 0.000 1.186 232 A CA 2.269 54.364 52.037 0.097 0.000 0.624 232 A CB -0.403 18.643 19.000 0.078 0.000 0.822 232 A HN 0.939 nan 8.150 nan 0.000 0.444 233 Y N -1.291 118.984 120.300 -0.041 0.000 2.472 233 Y HA 0.200 4.757 4.550 0.011 0.000 0.288 233 Y C 0.900 176.658 175.900 -0.236 0.000 1.154 233 Y CA 0.523 58.533 58.100 -0.150 0.000 1.238 233 Y CB 0.229 38.478 38.460 -0.351 0.000 1.287 233 Y HN 0.371 nan 8.280 nan 0.000 0.524 234 H N 2.053 121.117 119.070 -0.010 0.000 3.268 234 H HA 0.177 4.739 4.556 0.010 0.000 0.213 234 H C -0.758 174.597 175.328 0.046 0.000 1.858 234 H CA -0.090 55.892 56.048 -0.111 0.000 1.386 234 H CB -1.085 28.413 29.762 -0.440 0.000 1.734 234 H HN 0.414 nan 8.280 nan 0.000 0.612 235 N N -1.771 116.980 118.700 0.084 0.000 2.741 235 N HA 0.109 4.855 4.740 0.010 0.000 0.310 235 N C 1.120 176.552 175.510 -0.129 0.000 1.295 235 N CA -0.381 52.743 53.050 0.123 0.000 0.893 235 N CB 0.508 39.038 38.487 0.071 0.000 1.247 235 N HN 0.049 nan 8.380 nan 0.000 0.596 236 S N -0.952 114.597 115.700 -0.252 0.000 2.440 236 S HA -0.166 4.311 4.470 0.010 0.000 0.238 236 S C 1.513 175.873 174.600 -0.401 0.000 1.010 236 S CA 0.598 58.438 58.200 -0.600 0.000 0.972 236 S CB -0.542 62.447 63.200 -0.352 0.000 0.774 236 S HN 0.492 nan 8.310 nan 0.000 0.501 237 L N 1.665 122.755 121.223 -0.221 0.000 2.093 237 L HA -0.004 4.342 4.340 0.010 0.000 0.208 237 L C 2.455 179.251 176.870 -0.123 0.000 1.085 237 L CA 2.182 56.926 54.840 -0.160 0.000 0.755 237 L CB -0.982 41.009 42.059 -0.113 0.000 0.904 237 L HN 0.543 nan 8.230 nan 0.000 0.435 238 H N -0.632 118.261 119.070 -0.294 0.000 2.389 238 H HA -0.005 4.558 4.556 0.011 0.000 0.299 238 H C 2.000 177.118 175.328 -0.350 0.000 1.081 238 H CA 1.542 57.294 56.048 -0.494 0.000 1.345 238 H CB -0.092 29.238 29.762 -0.720 0.000 1.393 238 H HN 0.359 nan 8.280 nan 0.000 0.520 239 A N 1.044 123.547 122.820 -0.528 0.000 1.877 239 A HA -0.020 4.306 4.320 0.010 0.000 0.216 239 A C 2.661 180.031 177.584 -0.357 0.000 1.186 239 A CA 1.757 53.502 52.037 -0.486 0.000 0.620 239 A CB -1.404 17.153 19.000 -0.739 0.000 0.822 239 A HN 0.619 nan 8.150 nan 0.000 0.443 240 A N 0.016 122.643 122.820 -0.321 0.000 1.908 240 A HA -0.225 4.102 4.320 0.010 0.000 0.218 240 A C 1.842 179.311 177.584 -0.192 0.000 1.181 240 A CA 2.292 54.205 52.037 -0.206 0.000 0.627 240 A CB -0.760 18.134 19.000 -0.176 0.000 0.818 240 A HN 0.567 nan 8.150 nan 0.000 0.445 241 D N -0.472 119.782 120.400 -0.243 0.000 2.104 241 D HA -0.131 4.515 4.640 0.010 0.000 0.194 241 D C 1.768 177.891 176.300 -0.294 0.000 0.994 241 D CA 1.731 55.583 54.000 -0.246 0.000 0.830 241 D CB -0.158 40.469 40.800 -0.288 0.000 0.959 241 D HN 0.142 nan 8.370 nan 0.000 0.452 242 V N 0.615 120.297 119.914 -0.387 0.000 2.427 242 V HA -0.163 3.963 4.120 0.010 0.000 0.248 242 V C 2.533 178.509 176.094 -0.197 0.000 1.051 242 V CA 1.642 63.738 62.300 -0.339 0.000 1.048 242 V CB -0.865 30.667 31.823 -0.485 0.000 0.666 242 V HN 0.350 nan 8.190 nan 0.000 0.456 243 A N -0.777 121.954 122.820 -0.148 0.000 1.877 243 A HA -0.260 4.066 4.320 0.010 0.000 0.216 243 A C 2.267 179.870 177.584 0.032 0.000 1.186 243 A CA 1.855 53.872 52.037 -0.033 0.000 0.620 243 A CB -0.549 18.448 19.000 -0.005 0.000 0.822 243 A HN 0.479 nan 8.150 nan 0.000 0.443 244 Q N 0.258 120.058 119.800 -0.001 0.000 2.084 244 Q HA -0.129 4.217 4.340 0.010 0.000 0.202 244 Q C 2.239 178.288 176.000 0.082 0.000 0.978 244 Q CA 2.025 57.867 55.803 0.066 0.000 0.844 244 Q CB -0.294 28.445 28.738 0.002 0.000 0.898 244 Q HN 0.588 nan 8.270 nan 0.000 0.426 245 S N -0.023 115.645 115.700 -0.053 0.000 2.402 245 S HA -0.087 4.390 4.470 0.010 0.000 0.229 245 S C 1.926 176.619 174.600 0.155 0.000 1.021 245 S CA 1.505 59.672 58.200 -0.056 0.000 0.974 245 S CB -0.248 62.788 63.200 -0.273 0.000 0.800 245 S HN 0.448 nan 8.310 nan 0.000 0.484 246 T N 0.646 115.248 114.554 0.080 0.000 2.857 246 T HA -0.097 4.259 4.350 0.010 0.000 0.266 246 T C 1.716 176.507 174.700 0.152 0.000 1.048 246 T CA 1.518 63.669 62.100 0.084 0.000 1.139 246 T CB -0.396 68.487 68.868 0.025 0.000 0.874 246 T HN 0.575 nan 8.240 nan 0.000 0.455 247 H N 1.310 120.431 119.070 0.084 0.000 2.319 247 H HA -0.033 4.530 4.556 0.011 0.000 0.299 247 H C 1.962 177.372 175.328 0.136 0.000 1.092 247 H CA 1.533 57.639 56.048 0.096 0.000 1.302 247 H CB -0.687 29.126 29.762 0.085 0.000 1.373 247 H HN 0.139 nan 8.280 nan 0.000 0.497 248 V N 0.579 120.491 119.914 -0.003 0.000 2.358 248 V HA -0.205 3.922 4.120 0.010 0.000 0.246 248 V C 2.820 178.980 176.094 0.109 0.000 1.047 248 V CA 1.700 64.009 62.300 0.014 0.000 1.035 248 V CB -0.667 31.337 31.823 0.303 0.000 0.658 248 V HN 0.382 nan 8.190 nan 0.000 0.452 249 L N -0.694 120.659 121.223 0.217 0.000 2.131 249 L HA -0.184 4.162 4.340 0.010 0.000 0.210 249 L C 2.324 179.329 176.870 0.226 0.000 1.092 249 L CA 1.394 56.370 54.840 0.225 0.000 0.759 249 L CB -0.420 41.745 42.059 0.177 0.000 0.903 249 L HN 0.311 nan 8.230 nan 0.000 0.435 250 L N -1.206 120.115 121.223 0.163 0.000 2.362 250 L HA -0.137 4.209 4.340 0.010 0.000 0.219 250 L C 1.990 178.955 176.870 0.160 0.000 1.134 250 L CA 0.636 55.591 54.840 0.192 0.000 0.807 250 L CB -0.158 41.990 42.059 0.148 0.000 0.927 250 L HN 0.152 nan 8.230 nan 0.000 0.447 251 S N -1.772 113.973 115.700 0.075 0.000 2.577 251 S HA -0.001 4.476 4.470 0.010 0.000 0.219 251 S C 0.858 175.490 174.600 0.054 0.000 0.962 251 S CA -0.061 58.163 58.200 0.041 0.000 0.921 251 S CB -0.046 63.132 63.200 -0.037 0.000 0.789 251 S HN 0.306 nan 8.310 nan 0.000 0.497 252 T N 3.511 118.123 114.554 0.097 0.000 2.908 252 T HA 0.079 4.436 4.350 0.010 0.000 0.301 252 T C -1.659 173.059 174.700 0.029 0.000 1.019 252 T CA -1.305 60.840 62.100 0.076 0.000 1.152 252 T CB 0.640 69.593 68.868 0.143 0.000 0.966 252 T HN 0.016 nan 8.240 nan 0.000 0.540 253 P HA -0.144 nan 4.420 nan 0.000 0.216 253 P C 1.251 178.524 177.300 -0.045 0.000 1.154 253 P CA 1.491 64.578 63.100 -0.021 0.000 0.865 253 P CB -0.015 31.669 31.700 -0.026 0.000 0.789 254 A N -1.394 121.386 122.820 -0.067 0.000 2.125 254 A HA -0.106 4.220 4.320 0.010 0.000 0.219 254 A C 1.791 179.302 177.584 -0.121 0.000 1.156 254 A CA 1.258 53.231 52.037 -0.107 0.000 0.671 254 A CB -1.254 17.653 19.000 -0.155 0.000 0.794 254 A HN 0.202 nan 8.150 nan 0.000 0.459 255 L N -0.278 120.893 121.223 -0.086 0.000 2.910 255 L HA 0.145 4.492 4.340 0.010 0.000 0.252 255 L C 0.207 177.013 176.870 -0.107 0.000 1.195 255 L CA -0.408 54.360 54.840 -0.121 0.000 1.003 255 L CB 0.155 42.210 42.059 -0.007 0.000 1.328 255 L HN 0.302 nan 8.230 nan 0.000 0.540 256 D N 1.936 122.296 120.400 -0.067 0.000 2.487 256 D HA 0.038 4.684 4.640 0.010 0.000 0.243 256 D C 1.010 177.268 176.300 -0.070 0.000 1.154 256 D CA 1.032 55.006 54.000 -0.043 0.000 0.876 256 D CB 1.070 41.851 40.800 -0.033 0.000 1.161 256 D HN 0.282 nan 8.370 nan 0.000 0.478 257 A N 2.815 125.609 122.820 -0.044 0.000 2.847 257 A HA -0.209 4.118 4.320 0.010 0.000 0.263 257 A C 1.359 178.879 177.584 -0.107 0.000 1.391 257 A CA 1.060 53.069 52.037 -0.047 0.000 0.866 257 A CB -1.752 17.224 19.000 -0.039 0.000 1.057 257 A HN 0.470 nan 8.150 nan 0.000 0.673 258 V N -1.925 117.854 119.914 -0.225 0.000 2.725 258 V HA 0.180 4.306 4.120 0.010 0.000 0.247 258 V C 0.962 176.796 176.094 -0.433 0.000 1.058 258 V CA 1.520 63.565 62.300 -0.425 0.000 1.080 258 V CB -0.306 31.069 31.823 -0.746 0.000 0.713 258 V HN 0.527 nan 8.190 nan 0.000 0.465 259 F N 0.774 120.744 119.950 0.032 0.000 2.458 259 F HA 0.528 5.061 4.527 0.010 0.000 0.330 259 F C 0.921 176.752 175.800 0.053 0.000 1.082 259 F CA -1.214 56.815 58.000 0.048 0.000 0.995 259 F CB 0.896 39.931 39.000 0.058 0.000 1.170 259 F HN -0.071 nan 8.300 nan 0.000 0.478 260 T N -2.355 112.367 114.554 0.280 0.000 2.788 260 T HA 0.141 4.497 4.350 0.010 0.000 0.287 260 T C 0.782 175.598 174.700 0.194 0.000 1.007 260 T CA -0.680 61.531 62.100 0.184 0.000 1.005 260 T CB 0.808 69.773 68.868 0.163 0.000 1.012 260 T HN 0.515 nan 8.240 nan 0.000 0.530 261 D N -0.042 120.461 120.400 0.171 0.000 2.178 261 D HA -0.078 4.568 4.640 0.010 0.000 0.201 261 D C 1.923 178.438 176.300 0.358 0.000 0.980 261 D CA 0.721 54.853 54.000 0.220 0.000 0.842 261 D CB -0.179 40.689 40.800 0.114 0.000 0.948 261 D HN 0.402 nan 8.370 nan 0.000 0.472 262 L N 1.494 122.934 121.223 0.361 0.000 2.046 262 L HA -0.162 4.185 4.340 0.010 0.000 0.208 262 L C 1.981 178.889 176.870 0.063 0.000 1.077 262 L CA 1.715 56.672 54.840 0.195 0.000 0.747 262 L CB -0.333 41.810 42.059 0.141 0.000 0.896 262 L HN -0.057 nan 8.230 nan 0.000 0.432 263 E N -0.528 119.734 120.200 0.104 0.000 2.106 263 E HA -0.217 4.139 4.350 0.010 0.000 0.192 263 E C 2.281 178.870 176.600 -0.019 0.000 0.984 263 E CA 1.543 57.966 56.400 0.038 0.000 0.806 263 E CB -0.209 29.539 29.700 0.081 0.000 0.750 263 E HN 0.550 nan 8.360 nan 0.000 0.458 264 I N 0.806 121.405 120.570 0.048 0.000 2.179 264 I HA -0.257 3.920 4.170 0.010 0.000 0.242 264 I C 2.460 178.599 176.117 0.037 0.000 1.088 264 I CA 0.551 61.875 61.300 0.040 0.000 1.357 264 I CB -0.149 37.908 38.000 0.094 0.000 1.051 264 I HN 0.136 nan 8.210 nan 0.000 0.409 265 L N 1.234 122.482 121.223 0.043 0.000 2.012 265 L HA -0.208 4.139 4.340 0.010 0.000 0.210 265 L C 2.565 179.500 176.870 0.108 0.000 1.073 265 L CA 2.268 57.120 54.840 0.021 0.000 0.748 265 L CB -0.857 41.104 42.059 -0.164 0.000 0.891 265 L HN 0.209 nan 8.230 nan 0.000 0.431 266 A N -0.470 122.372 122.820 0.036 0.000 1.883 266 A HA -0.148 4.179 4.320 0.010 0.000 0.217 266 A C 2.468 180.144 177.584 0.152 0.000 1.186 266 A CA 2.197 54.291 52.037 0.094 0.000 0.624 266 A CB -1.333 17.684 19.000 0.028 0.000 0.822 266 A HN 0.614 nan 8.150 nan 0.000 0.444 267 A N -0.207 122.648 122.820 0.058 0.000 1.877 267 A HA -0.100 4.227 4.320 0.010 0.000 0.216 267 A C 2.140 179.776 177.584 0.086 0.000 1.186 267 A CA 1.639 53.692 52.037 0.027 0.000 0.620 267 A CB -0.626 18.333 19.000 -0.069 0.000 0.822 267 A HN 0.512 nan 8.150 nan 0.000 0.443 268 I N -2.055 118.602 120.570 0.144 0.000 2.315 268 I HA -0.177 3.999 4.170 0.010 0.000 0.248 268 I C 2.324 178.610 176.117 0.282 0.000 1.117 268 I CA 1.268 62.688 61.300 0.201 0.000 1.404 268 I CB -0.290 37.851 38.000 0.236 0.000 1.071 268 I HN 0.436 nan 8.210 nan 0.000 0.419 269 F N 1.938 122.018 119.950 0.216 0.000 2.146 269 F HA -0.165 4.368 4.527 0.011 0.000 0.298 269 F C 2.462 178.341 175.800 0.133 0.000 1.096 269 F CA 1.292 59.428 58.000 0.226 0.000 1.275 269 F CB -0.357 38.814 39.000 0.285 0.000 1.008 269 F HN -0.013 nan 8.300 nan 0.000 0.480 270 A N 0.475 123.345 122.820 0.083 0.000 1.902 270 A HA -0.063 4.264 4.320 0.010 0.000 0.217 270 A C 2.421 179.980 177.584 -0.042 0.000 1.181 270 A CA 1.811 53.836 52.037 -0.021 0.000 0.623 270 A CB -1.569 17.480 19.000 0.082 0.000 0.818 270 A HN 0.500 nan 8.150 nan 0.000 0.443 271 A N -0.226 122.579 122.820 -0.025 0.000 1.933 271 A HA 0.185 4.511 4.320 0.010 0.000 0.218 271 A C 2.470 180.059 177.584 0.010 0.000 1.175 271 A CA 1.972 53.967 52.037 -0.069 0.000 0.628 271 A CB -0.914 18.037 19.000 -0.082 0.000 0.814 271 A HN 1.045 nan 8.150 nan 0.000 0.444 272 A N 0.310 123.110 122.820 -0.033 0.000 1.969 272 A HA -0.002 4.324 4.320 0.010 0.000 0.218 272 A C 2.020 179.581 177.584 -0.037 0.000 1.169 272 A CA 1.473 53.480 52.037 -0.051 0.000 0.635 272 A CB -0.625 18.353 19.000 -0.038 0.000 0.810 272 A HN 1.036 nan 8.150 nan 0.000 0.445 273 I N -3.572 116.895 120.570 -0.172 0.000 3.968 273 I HA 0.068 4.244 4.170 0.010 0.000 0.328 273 I C 1.917 177.975 176.117 -0.098 0.000 1.290 273 I CA 0.698 61.897 61.300 -0.169 0.000 1.163 273 I CB -0.536 37.197 38.000 -0.446 0.000 1.024 273 I HN 0.461 nan 8.210 nan 0.000 0.413 274 H N 1.093 120.093 119.070 -0.116 0.000 2.520 274 H HA -0.181 4.381 4.556 0.010 0.000 0.295 274 H C 0.078 175.221 175.328 -0.308 0.000 1.096 274 H CA 1.750 57.737 56.048 -0.101 0.000 1.249 274 H CB -0.274 29.464 29.762 -0.041 0.000 1.365 274 H HN 0.447 nan 8.280 nan 0.000 0.556 275 D N 0.716 120.584 120.400 -0.886 0.000 2.594 275 D HA 0.103 4.749 4.640 0.010 0.000 0.256 275 D C -0.106 175.714 176.300 -0.801 0.000 1.393 275 D CA -0.278 53.040 54.000 -1.137 0.000 0.797 275 D CB 0.819 41.357 40.800 -0.436 0.000 1.110 275 D HN 0.128 nan 8.370 nan 0.000 0.495 276 V N 1.556 120.989 119.914 -0.801 0.000 2.694 276 V HA -0.034 4.092 4.120 0.010 0.000 0.306 276 V C 0.697 176.544 176.094 -0.411 0.000 1.054 276 V CA 0.968 62.596 62.300 -1.121 0.000 1.161 276 V CB 0.694 32.110 31.823 -0.679 0.000 0.916 276 V HN 0.376 nan 8.190 nan 0.000 0.490 277 D N 2.995 123.136 120.400 -0.432 0.000 2.981 277 D HA -0.215 4.431 4.640 0.010 0.000 0.223 277 D C 0.118 176.316 176.300 -0.170 0.000 1.151 277 D CA 1.261 55.190 54.000 -0.119 0.000 0.827 277 D CB -1.506 39.351 40.800 0.095 0.000 1.101 277 D HN 0.896 nan 8.370 nan 0.000 0.426 278 H N -0.012 118.880 119.070 -0.296 0.000 2.886 278 H HA 0.144 4.706 4.556 0.010 0.000 0.329 278 H C -1.456 173.632 175.328 -0.401 0.000 1.044 278 H CA -0.349 55.610 56.048 -0.150 0.000 1.456 278 H CB 1.308 31.027 29.762 -0.072 0.000 1.464 278 H HN 0.127 nan 8.280 nan 0.000 0.573 279 P HA 0.072 nan 4.420 nan 0.000 0.240 279 P C 0.617 178.001 177.300 0.139 0.000 1.190 279 P CA 1.282 64.408 63.100 0.044 0.000 0.781 279 P CB 0.690 32.401 31.700 0.018 0.000 0.931 280 G N -0.332 108.656 108.800 0.315 0.000 2.157 280 G HA2 -0.155 3.811 3.960 0.010 0.000 0.239 280 G HA3 -0.155 3.811 3.960 0.010 0.000 0.239 280 G C 0.035 174.965 174.900 0.050 0.000 0.982 280 G CA 0.048 45.246 45.100 0.163 0.000 0.650 280 G HN 0.539 nan 8.290 nan 0.000 0.527 281 V N -1.550 118.362 119.914 -0.003 0.000 3.001 281 V HA 0.956 5.082 4.120 0.010 0.000 0.314 281 V C 0.656 176.718 176.094 -0.052 0.000 1.099 281 V CA -0.122 62.052 62.300 -0.210 0.000 0.989 281 V CB 1.480 32.893 31.823 -0.683 0.000 1.040 281 V HN 1.330 nan 8.190 nan 0.000 0.434 282 S N 1.479 117.150 115.700 -0.047 0.000 2.634 282 S HA 0.259 4.736 4.470 0.010 0.000 0.261 282 S C 0.761 175.384 174.600 0.038 0.000 1.271 282 S CA -0.085 58.117 58.200 0.002 0.000 0.985 282 S CB 0.340 63.521 63.200 -0.031 0.000 0.968 282 S HN 0.801 nan 8.310 nan 0.000 0.568 283 N N 0.547 119.258 118.700 0.018 0.000 2.120 283 N HA -0.120 4.627 4.740 0.010 0.000 0.188 283 N C 1.738 177.276 175.510 0.046 0.000 1.024 283 N CA 1.310 54.370 53.050 0.017 0.000 0.852 283 N CB -0.740 37.752 38.487 0.009 0.000 1.003 283 N HN 0.730 nan 8.380 nan 0.000 0.424 284 Q N 0.152 119.981 119.800 0.048 0.000 2.170 284 Q HA -0.043 4.304 4.340 0.010 0.000 0.203 284 Q C 1.727 177.765 176.000 0.063 0.000 0.976 284 Q CA 1.031 56.858 55.803 0.040 0.000 0.858 284 Q CB -0.496 28.257 28.738 0.025 0.000 0.907 284 Q HN 0.391 nan 8.270 nan 0.000 0.433 285 F N -0.466 119.457 119.950 -0.045 0.000 2.186 285 F HA -0.052 4.481 4.527 0.011 0.000 0.299 285 F C 1.426 177.205 175.800 -0.035 0.000 1.090 285 F CA 1.036 59.013 58.000 -0.039 0.000 1.307 285 F CB -0.040 38.937 39.000 -0.039 0.000 1.019 285 F HN 0.081 nan 8.300 nan 0.000 0.489 286 L N -0.167 121.190 121.223 0.224 0.000 2.093 286 L HA -0.204 4.142 4.340 0.010 0.000 0.208 286 L C 2.418 179.278 176.870 -0.018 0.000 1.085 286 L CA 1.188 56.093 54.840 0.108 0.000 0.755 286 L CB -0.625 41.476 42.059 0.070 0.000 0.904 286 L HN 0.179 nan 8.230 nan 0.000 0.435 287 I N -0.064 120.494 120.570 -0.020 0.000 2.202 287 I HA -0.252 3.924 4.170 0.010 0.000 0.242 287 I C 2.068 178.134 176.117 -0.085 0.000 1.091 287 I CA 1.037 62.313 61.300 -0.040 0.000 1.368 287 I CB -0.397 37.591 38.000 -0.019 0.000 1.058 287 I HN 0.326 nan 8.210 nan 0.000 0.410 288 N N 0.493 119.116 118.700 -0.129 0.000 2.309 288 N HA -0.124 4.623 4.740 0.010 0.000 0.182 288 N C 1.685 177.059 175.510 -0.227 0.000 1.018 288 N CA 1.845 54.791 53.050 -0.173 0.000 0.876 288 N CB -0.505 37.861 38.487 -0.201 0.000 0.972 288 N HN 0.463 nan 8.380 nan 0.000 0.434 289 T N -2.734 111.641 114.554 -0.297 0.000 3.144 289 T HA 0.104 4.460 4.350 0.010 0.000 0.249 289 T C 0.489 175.104 174.700 -0.142 0.000 1.089 289 T CA -0.240 61.698 62.100 -0.270 0.000 0.989 289 T CB -0.314 68.326 68.868 -0.380 0.000 0.992 289 T HN 0.095 nan 8.240 nan 0.000 0.540 290 N N 1.249 119.883 118.700 -0.110 0.000 2.738 290 N HA -0.194 4.552 4.740 0.010 0.000 0.249 290 N C -0.216 175.258 175.510 -0.059 0.000 1.047 290 N CA 0.747 53.754 53.050 -0.072 0.000 0.707 290 N CB -1.735 36.714 38.487 -0.063 0.000 0.937 290 N HN 0.624 nan 8.380 nan 0.000 0.545 291 S N -0.409 115.259 115.700 -0.054 0.000 2.560 291 S HA 0.023 4.500 4.470 0.010 0.000 0.284 291 S C 1.357 175.927 174.600 -0.050 0.000 1.327 291 S CA 0.380 58.558 58.200 -0.037 0.000 1.055 291 S CB 0.960 64.152 63.200 -0.014 0.000 0.868 291 S HN 0.448 nan 8.310 nan 0.000 0.506 292 E N 3.069 123.236 120.200 -0.054 0.000 2.171 292 E HA -0.166 4.191 4.350 0.010 0.000 0.197 292 E C 1.579 178.117 176.600 -0.103 0.000 0.997 292 E CA 1.273 57.630 56.400 -0.072 0.000 0.810 292 E CB -0.124 29.538 29.700 -0.064 0.000 0.738 292 E HN 0.830 nan 8.360 nan 0.000 0.467 293 L N 0.023 121.185 121.223 -0.102 0.000 2.109 293 L HA -0.089 4.257 4.340 0.010 0.000 0.207 293 L C 2.643 179.490 176.870 -0.038 0.000 1.086 293 L CA 0.858 55.636 54.840 -0.104 0.000 0.760 293 L CB -0.389 41.590 42.059 -0.132 0.000 0.910 293 L HN 0.202 nan 8.230 nan 0.000 0.437 294 A N 0.069 122.873 122.820 -0.025 0.000 1.933 294 A HA -0.171 4.155 4.320 0.010 0.000 0.218 294 A C 2.237 179.809 177.584 -0.019 0.000 1.175 294 A CA 1.376 53.414 52.037 0.003 0.000 0.628 294 A CB -0.617 18.376 19.000 -0.012 0.000 0.814 294 A HN 0.349 nan 8.150 nan 0.000 0.444 295 L N -1.395 119.792 121.223 -0.059 0.000 2.056 295 L HA -0.141 4.205 4.340 0.010 0.000 0.207 295 L C 2.808 179.606 176.870 -0.121 0.000 1.078 295 L CA 1.536 56.333 54.840 -0.073 0.000 0.749 295 L CB -0.337 41.678 42.059 -0.073 0.000 0.901 295 L HN 0.508 nan 8.230 nan 0.000 0.433 296 M N -1.253 118.214 119.600 -0.223 0.000 2.279 296 M HA -0.213 4.273 4.480 0.010 0.000 0.264 296 M C 0.808 176.803 176.300 -0.508 0.000 1.062 296 M CA 1.757 56.807 55.300 -0.415 0.000 1.099 296 M CB 0.164 32.380 32.600 -0.638 0.000 1.394 296 M HN 0.172 nan 8.290 nan 0.000 0.426 297 Y N 0.489 120.780 120.300 -0.016 0.000 2.681 297 Y HA 0.273 4.829 4.550 0.010 0.000 0.267 297 Y C 0.296 176.190 175.900 -0.010 0.000 1.166 297 Y CA -0.959 57.136 58.100 -0.010 0.000 1.209 297 Y CB -0.462 37.992 38.460 -0.011 0.000 1.161 297 Y HN 0.316 nan 8.280 nan 0.000 0.534 298 N N 0.988 119.728 118.700 0.067 0.000 2.727 298 N HA -0.252 4.494 4.740 0.010 0.000 0.249 298 N C -0.546 174.994 175.510 0.050 0.000 1.048 298 N CA 1.389 54.465 53.050 0.043 0.000 0.714 298 N CB -1.152 37.361 38.487 0.043 0.000 0.959 298 N HN 0.506 nan 8.380 nan 0.000 0.544 299 D N -1.966 118.466 120.400 0.055 0.000 3.059 299 D HA -0.175 4.471 4.640 0.010 0.000 0.213 299 D C -0.334 175.994 176.300 0.046 0.000 1.144 299 D CA 1.369 55.394 54.000 0.042 0.000 0.975 299 D CB -0.601 40.211 40.800 0.019 0.000 1.125 299 D HN 0.527 nan 8.370 nan 0.000 0.412 300 E N 0.089 120.328 120.200 0.066 0.000 2.109 300 E HA 0.363 4.719 4.350 0.010 0.000 0.278 300 E C 0.323 176.937 176.600 0.023 0.000 0.954 300 E CA -0.361 56.066 56.400 0.044 0.000 0.779 300 E CB 1.319 31.046 29.700 0.045 0.000 1.093 300 E HN 0.029 nan 8.360 nan 0.000 0.401 301 S N 1.198 116.900 115.700 0.005 0.000 3.477 301 S HA -0.168 4.308 4.470 0.010 0.000 0.371 301 S C 1.515 176.067 174.600 -0.080 0.000 0.965 301 S CA 0.458 58.642 58.200 -0.026 0.000 1.239 301 S CB -1.475 61.705 63.200 -0.034 0.000 0.918 301 S HN 0.446 nan 8.310 nan 0.000 0.498 302 V N 0.761 120.657 119.914 -0.031 0.000 2.220 302 V HA -0.301 3.825 4.120 0.010 0.000 0.250 302 V C 2.314 178.331 176.094 -0.128 0.000 1.056 302 V CA 2.610 64.907 62.300 -0.006 0.000 1.016 302 V CB -0.596 31.246 31.823 0.032 0.000 0.639 302 V HN 0.693 nan 8.190 nan 0.000 0.446 303 L N -0.533 120.580 121.223 -0.183 0.000 2.012 303 L HA -0.223 4.123 4.340 0.010 0.000 0.210 303 L C 2.677 179.195 176.870 -0.585 0.000 1.073 303 L CA 1.717 56.316 54.840 -0.402 0.000 0.748 303 L CB -0.673 41.168 42.059 -0.364 0.000 0.891 303 L HN 0.347 nan 8.230 nan 0.000 0.431 304 E N -0.007 120.066 120.200 -0.212 0.000 2.085 304 E HA -0.184 4.172 4.350 0.010 0.000 0.194 304 E C 1.985 178.497 176.600 -0.146 0.000 0.994 304 E CA 0.973 57.359 56.400 -0.022 0.000 0.801 304 E CB -0.278 29.455 29.700 0.055 0.000 0.743 304 E HN 0.368 nan 8.360 nan 0.000 0.453 305 N N -0.157 118.342 118.700 -0.334 0.000 2.188 305 N HA -0.167 4.579 4.740 0.010 0.000 0.184 305 N C 1.769 177.027 175.510 -0.420 0.000 1.018 305 N CA 1.144 53.862 53.050 -0.553 0.000 0.858 305 N CB -0.237 37.442 38.487 -1.346 0.000 0.989 305 N HN 0.267 nan 8.380 nan 0.000 0.426 306 H N 0.853 119.655 119.070 -0.447 0.000 2.357 306 H HA -0.036 4.527 4.556 0.011 0.000 0.301 306 H C 1.813 177.056 175.328 -0.141 0.000 1.082 306 H CA 1.669 57.604 56.048 -0.188 0.000 1.342 306 H CB -0.086 29.561 29.762 -0.192 0.000 1.389 306 H HN 0.282 nan 8.280 nan 0.000 0.511 307 H N 0.007 118.989 119.070 -0.148 0.000 2.319 307 H HA -0.113 4.450 4.556 0.010 0.000 0.299 307 H C 2.616 177.864 175.328 -0.133 0.000 1.092 307 H CA 1.503 57.432 56.048 -0.197 0.000 1.302 307 H CB -0.558 29.132 29.762 -0.120 0.000 1.373 307 H HN 0.347 nan 8.280 nan 0.000 0.497 308 L N 0.198 121.474 121.223 0.087 0.000 2.017 308 L HA -0.169 4.177 4.340 0.010 0.000 0.208 308 L C 2.923 179.949 176.870 0.258 0.000 1.073 308 L CA 1.100 56.062 54.840 0.203 0.000 0.745 308 L CB -0.571 41.624 42.059 0.226 0.000 0.894 308 L HN 0.225 nan 8.230 nan 0.000 0.432 309 A N -0.402 122.493 122.820 0.125 0.000 1.883 309 A HA -0.178 4.149 4.320 0.010 0.000 0.217 309 A C 2.314 179.951 177.584 0.087 0.000 1.186 309 A CA 2.103 54.227 52.037 0.143 0.000 0.624 309 A CB -0.912 18.180 19.000 0.152 0.000 0.822 309 A HN 0.215 nan 8.150 nan 0.000 0.444 310 V N -0.150 119.715 119.914 -0.082 0.000 2.358 310 V HA -0.142 3.984 4.120 0.010 0.000 0.246 310 V C 2.842 178.897 176.094 -0.065 0.000 1.047 310 V CA 1.832 64.057 62.300 -0.126 0.000 1.035 310 V CB -1.554 30.102 31.823 -0.278 0.000 0.658 310 V HN 0.617 nan 8.190 nan 0.000 0.452 311 G N -0.522 108.244 108.800 -0.057 0.000 2.476 311 G HA2 -0.268 3.698 3.960 0.010 0.000 0.218 311 G HA3 -0.268 3.698 3.960 0.010 0.000 0.218 311 G C 1.463 176.392 174.900 0.050 0.000 1.164 311 G CA 1.057 46.113 45.100 -0.073 0.000 0.768 311 G HN 0.473 nan 8.290 nan 0.000 0.560 312 F N 0.665 120.738 119.950 0.206 0.000 2.293 312 F HA 0.188 4.721 4.527 0.010 0.000 0.297 312 F C 2.465 178.350 175.800 0.141 0.000 1.089 312 F CA 1.188 59.321 58.000 0.221 0.000 1.377 312 F CB -0.015 39.090 39.000 0.175 0.000 1.051 312 F HN 0.032 nan 8.300 nan 0.000 0.511 313 K N 1.118 121.670 120.400 0.254 0.000 2.097 313 K HA -0.085 4.241 4.320 0.010 0.000 0.206 313 K C 1.763 178.423 176.600 0.100 0.000 1.049 313 K CA 1.359 57.734 56.287 0.147 0.000 0.933 313 K CB -0.651 31.903 32.500 0.091 0.000 0.717 313 K HN 0.262 nan 8.250 nan 0.000 0.442 314 L N 0.524 121.790 121.223 0.071 0.000 2.353 314 L HA -0.098 4.248 4.340 0.010 0.000 0.220 314 L C 1.850 178.826 176.870 0.176 0.000 1.133 314 L CA 0.580 55.439 54.840 0.033 0.000 0.798 314 L CB -0.380 41.604 42.059 -0.125 0.000 0.922 314 L HN 0.174 nan 8.230 nan 0.000 0.445 315 L N -0.622 120.725 121.223 0.208 0.000 2.450 315 L HA -0.197 4.150 4.340 0.010 0.000 0.224 315 L C 2.044 178.954 176.870 0.067 0.000 1.149 315 L CA 0.913 55.804 54.840 0.085 0.000 0.816 315 L CB -0.345 41.728 42.059 0.024 0.000 0.932 315 L HN 0.403 nan 8.230 nan 0.000 0.449 316 Q N -0.727 119.123 119.800 0.083 0.000 2.319 316 Q HA 0.090 4.436 4.340 0.010 0.000 0.202 316 Q C 0.223 176.258 176.000 0.058 0.000 0.896 316 Q CA -0.085 55.758 55.803 0.065 0.000 0.942 316 Q CB 0.473 29.251 28.738 0.066 0.000 1.083 316 Q HN 0.504 nan 8.270 nan 0.000 0.510 317 E N 1.379 121.613 120.200 0.058 0.000 2.391 317 E HA 0.012 4.368 4.350 0.010 0.000 0.255 317 E C -0.247 176.391 176.600 0.063 0.000 1.187 317 E CA -0.314 56.116 56.400 0.050 0.000 0.941 317 E CB 0.512 30.232 29.700 0.033 0.000 1.010 317 E HN -0.036 nan 8.360 nan 0.000 0.458 318 E N 1.091 121.329 120.200 0.064 0.000 2.729 318 E HA -0.174 4.182 4.350 0.010 0.000 0.246 318 E C -0.618 176.074 176.600 0.153 0.000 0.984 318 E CA 0.656 57.108 56.400 0.086 0.000 0.951 318 E CB -0.443 29.293 29.700 0.061 0.000 0.914 318 E HN 0.550 nan 8.360 nan 0.000 0.509 319 H N 1.808 120.886 119.070 0.014 0.000 2.770 319 H HA -0.218 4.343 4.556 0.008 0.000 0.309 319 H C -0.193 175.143 175.328 0.012 0.000 1.206 319 H CA 0.620 56.675 56.048 0.011 0.000 1.147 319 H CB -1.469 28.298 29.762 0.009 0.000 1.422 319 H HN 0.541 nan 8.280 nan 0.000 0.420 320 C N -0.810 118.495 119.300 0.007 0.000 3.336 320 C HA 0.157 4.624 4.460 0.010 0.000 0.291 320 C C 0.910 175.828 174.990 -0.119 0.000 1.363 320 C CA -0.040 58.975 59.018 -0.004 0.000 1.737 320 C CB -0.077 27.740 27.740 0.128 0.000 2.274 320 C HN 0.673 nan 8.230 nan 0.000 0.663 321 D N 2.302 122.623 120.400 -0.131 0.000 2.498 321 D HA 0.099 4.745 4.640 0.010 0.000 0.229 321 D C 1.345 177.474 176.300 -0.284 0.000 1.188 321 D CA -0.109 53.774 54.000 -0.194 0.000 1.028 321 D CB -0.119 40.643 40.800 -0.063 0.000 1.087 321 D HN 0.613 nan 8.370 nan 0.000 0.510 322 I N -1.181 119.057 120.570 -0.554 0.000 3.083 322 I HA -0.034 4.142 4.170 0.010 0.000 0.273 322 I C 0.309 176.182 176.117 -0.405 0.000 1.297 322 I CA 0.587 61.577 61.300 -0.518 0.000 1.452 322 I CB -0.289 37.280 38.000 -0.718 0.000 1.078 322 I HN 0.013 nan 8.210 nan 0.000 0.484 323 F N 0.572 120.408 119.950 -0.189 0.000 2.654 323 F HA 0.361 4.894 4.527 0.010 0.000 0.303 323 F C 1.905 177.662 175.800 -0.072 0.000 1.099 323 F CA -0.529 57.377 58.000 -0.157 0.000 1.270 323 F CB -0.314 38.558 39.000 -0.214 0.000 1.024 323 F HN 0.035 nan 8.300 nan 0.000 0.548 324 M N 0.562 120.209 119.600 0.078 0.000 2.106 324 M HA -0.235 4.251 4.480 0.010 0.000 0.259 324 M C 0.841 177.191 176.300 0.084 0.000 1.068 324 M CA 1.909 57.249 55.300 0.067 0.000 1.100 324 M CB -0.079 32.542 32.600 0.035 0.000 1.351 324 M HN -0.011 nan 8.290 nan 0.000 0.404 325 N N 0.906 119.669 118.700 0.105 0.000 2.295 325 N HA 0.240 4.987 4.740 0.010 0.000 0.221 325 N C -0.457 175.135 175.510 0.136 0.000 1.129 325 N CA 0.184 53.301 53.050 0.111 0.000 0.836 325 N CB 0.164 38.718 38.487 0.112 0.000 1.040 325 N HN 0.381 nan 8.380 nan 0.000 0.494 326 L N 0.477 121.778 121.223 0.129 0.000 2.416 326 L HA 0.335 4.681 4.340 0.010 0.000 0.262 326 L C 1.253 178.163 176.870 0.067 0.000 1.093 326 L CA -0.652 54.258 54.840 0.117 0.000 0.801 326 L CB 0.787 42.864 42.059 0.030 0.000 1.191 326 L HN 0.034 nan 8.230 nan 0.000 0.459 327 T N -2.694 111.894 114.554 0.056 0.000 2.788 327 T HA 0.097 4.454 4.350 0.010 0.000 0.287 327 T C 0.906 175.609 174.700 0.005 0.000 1.007 327 T CA -0.580 61.539 62.100 0.031 0.000 1.005 327 T CB 1.400 70.286 68.868 0.030 0.000 1.012 327 T HN 0.690 nan 8.240 nan 0.000 0.530 328 K N 0.341 120.741 120.400 -0.000 0.000 2.063 328 K HA -0.182 4.144 4.320 0.010 0.000 0.208 328 K C 2.202 178.783 176.600 -0.032 0.000 1.048 328 K CA 1.542 57.820 56.287 -0.016 0.000 0.928 328 K CB -0.233 32.259 32.500 -0.012 0.000 0.713 328 K HN 0.597 nan 8.250 nan 0.000 0.442 329 K N 1.155 121.541 120.400 -0.024 0.000 2.032 329 K HA -0.182 4.145 4.320 0.010 0.000 0.209 329 K C 2.024 178.597 176.600 -0.045 0.000 1.048 329 K CA 1.869 58.137 56.287 -0.033 0.000 0.927 329 K CB -0.094 32.395 32.500 -0.018 0.000 0.712 329 K HN 0.281 nan 8.250 nan 0.000 0.441 330 Q N -0.315 119.465 119.800 -0.033 0.000 2.079 330 Q HA -0.073 4.273 4.340 0.010 0.000 0.200 330 Q C 2.243 178.165 176.000 -0.132 0.000 0.974 330 Q CA 1.400 57.171 55.803 -0.054 0.000 0.840 330 Q CB -0.095 28.640 28.738 -0.006 0.000 0.898 330 Q HN 0.281 nan 8.270 nan 0.000 0.430 331 R N 0.578 121.001 120.500 -0.129 0.000 2.096 331 R HA -0.130 4.216 4.340 0.010 0.000 0.235 331 R C 2.236 178.441 176.300 -0.159 0.000 1.127 331 R CA 1.185 57.174 56.100 -0.184 0.000 0.968 331 R CB -0.120 30.114 30.300 -0.109 0.000 0.861 331 R HN 0.385 nan 8.270 nan 0.000 0.440 332 Q N -0.386 119.346 119.800 -0.113 0.000 2.079 332 Q HA -0.091 4.255 4.340 0.010 0.000 0.200 332 Q C 1.942 177.877 176.000 -0.109 0.000 0.974 332 Q CA 1.727 57.466 55.803 -0.107 0.000 0.840 332 Q CB 0.014 28.700 28.738 -0.086 0.000 0.898 332 Q HN 0.310 nan 8.270 nan 0.000 0.430 333 T N 1.728 116.217 114.554 -0.108 0.000 2.777 333 T HA -0.115 4.241 4.350 0.010 0.000 0.266 333 T C 1.841 176.497 174.700 -0.073 0.000 1.040 333 T CA 0.796 62.838 62.100 -0.098 0.000 1.141 333 T CB -0.222 68.595 68.868 -0.085 0.000 0.868 333 T HN 0.209 nan 8.240 nan 0.000 0.444 334 L N 0.778 121.923 121.223 -0.131 0.000 2.046 334 L HA -0.060 4.286 4.340 0.010 0.000 0.208 334 L C 2.727 179.570 176.870 -0.044 0.000 1.077 334 L CA 1.547 56.293 54.840 -0.156 0.000 0.747 334 L CB -0.216 41.594 42.059 -0.415 0.000 0.896 334 L HN 0.091 nan 8.230 nan 0.000 0.432 335 R N -0.020 120.441 120.500 -0.066 0.000 2.081 335 R HA -0.237 4.109 4.340 0.010 0.000 0.235 335 R C 2.442 178.743 176.300 0.001 0.000 1.131 335 R CA 1.889 57.970 56.100 -0.033 0.000 0.960 335 R CB -0.207 29.950 30.300 -0.237 0.000 0.856 335 R HN 0.328 nan 8.270 nan 0.000 0.436 336 K N 0.150 120.540 120.400 -0.016 0.000 2.057 336 K HA -0.150 4.177 4.320 0.010 0.000 0.207 336 K C 2.071 178.732 176.600 0.101 0.000 1.049 336 K CA 1.846 58.147 56.287 0.023 0.000 0.931 336 K CB -0.025 32.474 32.500 -0.003 0.000 0.714 336 K HN 0.209 nan 8.250 nan 0.000 0.440 337 M N 0.203 119.877 119.600 0.123 0.000 2.132 337 M HA -0.137 4.349 4.480 0.010 0.000 0.263 337 M C 2.163 178.546 176.300 0.138 0.000 1.065 337 M CA 1.113 56.501 55.300 0.147 0.000 1.122 337 M CB -0.073 32.609 32.600 0.137 0.000 1.365 337 M HN -0.013 nan 8.290 nan 0.000 0.411 338 V N 0.853 120.882 119.914 0.193 0.000 2.358 338 V HA -0.245 3.881 4.120 0.010 0.000 0.246 338 V C 2.231 178.473 176.094 0.245 0.000 1.047 338 V CA 1.659 64.120 62.300 0.268 0.000 1.035 338 V CB -0.555 31.559 31.823 0.485 0.000 0.658 338 V HN 0.421 nan 8.190 nan 0.000 0.452 339 I N 0.133 120.842 120.570 0.230 0.000 2.286 339 I HA -0.240 3.936 4.170 0.010 0.000 0.248 339 I C 2.472 178.654 176.117 0.107 0.000 1.115 339 I CA 1.841 63.239 61.300 0.163 0.000 1.392 339 I CB -0.441 37.607 38.000 0.081 0.000 1.065 339 I HN 0.401 nan 8.210 nan 0.000 0.418 340 D N 1.021 121.478 120.400 0.096 0.000 2.097 340 D HA -0.189 4.458 4.640 0.010 0.000 0.195 340 D C 2.328 178.660 176.300 0.054 0.000 0.989 340 D CA 1.604 55.644 54.000 0.067 0.000 0.827 340 D CB 0.031 40.874 40.800 0.072 0.000 0.966 340 D HN 0.246 nan 8.370 nan 0.000 0.456 341 M N -0.090 119.548 119.600 0.063 0.000 2.099 341 M HA -0.142 4.344 4.480 0.010 0.000 0.262 341 M C 2.465 178.804 176.300 0.066 0.000 1.067 341 M CA 0.855 56.183 55.300 0.045 0.000 1.124 341 M CB -0.114 32.509 32.600 0.038 0.000 1.353 341 M HN -0.080 nan 8.290 nan 0.000 0.410 342 V N 0.778 120.753 119.914 0.102 0.000 2.343 342 V HA -0.241 3.885 4.120 0.010 0.000 0.247 342 V C 2.263 178.430 176.094 0.122 0.000 1.051 342 V CA 1.551 63.932 62.300 0.134 0.000 1.036 342 V CB -0.680 31.236 31.823 0.155 0.000 0.654 342 V HN 0.472 nan 8.190 nan 0.000 0.451 343 L N 0.187 121.461 121.223 0.084 0.000 2.265 343 L HA -0.104 4.242 4.340 0.010 0.000 0.215 343 L C 2.455 179.350 176.870 0.041 0.000 1.117 343 L CA 1.201 56.073 54.840 0.054 0.000 0.782 343 L CB -0.598 41.478 42.059 0.028 0.000 0.914 343 L HN 0.380 nan 8.230 nan 0.000 0.441 344 A N -0.457 122.381 122.820 0.030 0.000 2.206 344 A HA -0.080 4.246 4.320 0.010 0.000 0.211 344 A C 2.158 179.731 177.584 -0.017 0.000 1.158 344 A CA 1.248 53.272 52.037 -0.022 0.000 0.761 344 A CB -0.595 18.378 19.000 -0.045 0.000 0.801 344 A HN 0.472 nan 8.150 nan 0.000 0.473 345 T N -2.421 112.187 114.554 0.089 0.000 3.148 345 T HA 0.024 4.381 4.350 0.010 0.000 0.253 345 T C 0.412 175.235 174.700 0.205 0.000 1.134 345 T CA 0.337 62.553 62.100 0.193 0.000 1.051 345 T CB -0.384 68.654 68.868 0.283 0.000 0.959 345 T HN 0.283 nan 8.240 nan 0.000 0.525 346 D N 1.308 121.786 120.400 0.129 0.000 2.371 346 D HA 0.082 4.729 4.640 0.010 0.000 0.256 346 D C 1.226 177.602 176.300 0.126 0.000 1.193 346 D CA -0.458 53.615 54.000 0.122 0.000 0.881 346 D CB 0.750 41.593 40.800 0.072 0.000 1.143 346 D HN -0.068 nan 8.370 nan 0.000 0.473 347 M N 2.618 122.320 119.600 0.169 0.000 2.346 347 M HA -0.162 4.324 4.480 0.010 0.000 0.263 347 M C 1.937 178.335 176.300 0.164 0.000 1.064 347 M CA 0.886 56.303 55.300 0.195 0.000 1.083 347 M CB -1.208 31.502 32.600 0.183 0.000 1.399 347 M HN 0.538 nan 8.290 nan 0.000 0.435 348 S N -0.625 115.142 115.700 0.112 0.000 2.515 348 S HA -0.048 4.428 4.470 0.010 0.000 0.231 348 S C 1.444 176.089 174.600 0.074 0.000 0.987 348 S CA 0.578 58.831 58.200 0.089 0.000 0.936 348 S CB -0.115 63.121 63.200 0.061 0.000 0.766 348 S HN 0.314 nan 8.310 nan 0.000 0.528 349 K N 0.526 120.960 120.400 0.057 0.000 2.387 349 K HA 0.188 4.515 4.320 0.010 0.000 0.198 349 K C 1.209 177.796 176.600 -0.022 0.000 1.022 349 K CA 0.267 56.556 56.287 0.003 0.000 1.128 349 K CB -0.415 32.064 32.500 -0.035 0.000 0.853 349 K HN 0.626 nan 8.250 nan 0.000 0.523 350 H N 1.818 120.869 119.070 -0.032 0.000 2.267 350 H HA -0.058 4.504 4.556 0.010 0.000 0.297 350 H C 1.829 177.171 175.328 0.023 0.000 1.080 350 H CA 2.021 58.069 56.048 -0.001 0.000 1.278 350 H CB 0.194 30.044 29.762 0.148 0.000 1.365 350 H HN -0.112 nan 8.280 nan 0.000 0.489 351 M N -0.074 119.489 119.600 -0.061 0.000 2.106 351 M HA -0.188 4.299 4.480 0.010 0.000 0.259 351 M C 2.655 178.881 176.300 -0.124 0.000 1.068 351 M CA 1.729 56.964 55.300 -0.108 0.000 1.100 351 M CB -1.398 31.214 32.600 0.019 0.000 1.351 351 M HN 0.413 nan 8.290 nan 0.000 0.404 352 S N 0.427 116.076 115.700 -0.084 0.000 2.348 352 S HA -0.134 4.342 4.470 0.010 0.000 0.221 352 S C 1.960 176.498 174.600 -0.104 0.000 1.033 352 S CA 1.135 59.292 58.200 -0.072 0.000 1.010 352 S CB -0.197 62.974 63.200 -0.048 0.000 0.891 352 S HN 0.301 nan 8.310 nan 0.000 0.442 353 L N 1.126 122.259 121.223 -0.150 0.000 2.043 353 L HA -0.048 4.298 4.340 0.010 0.000 0.212 353 L C 2.416 179.205 176.870 -0.134 0.000 1.075 353 L CA 1.548 56.295 54.840 -0.154 0.000 0.752 353 L CB -0.914 40.996 42.059 -0.248 0.000 0.891 353 L HN 0.420 nan 8.230 nan 0.000 0.432 354 L N -0.677 120.419 121.223 -0.211 0.000 2.017 354 L HA -0.131 4.215 4.340 0.010 0.000 0.208 354 L C 2.512 179.328 176.870 -0.090 0.000 1.073 354 L CA 2.038 56.778 54.840 -0.167 0.000 0.745 354 L CB -0.948 40.943 42.059 -0.280 0.000 0.894 354 L HN 0.199 nan 8.230 nan 0.000 0.432 355 A N -0.841 121.928 122.820 -0.085 0.000 1.940 355 A HA -0.239 4.087 4.320 0.010 0.000 0.219 355 A C 1.982 179.543 177.584 -0.038 0.000 1.176 355 A CA 2.037 54.046 52.037 -0.047 0.000 0.631 355 A CB -0.843 18.134 19.000 -0.039 0.000 0.814 355 A HN 0.547 nan 8.150 nan 0.000 0.446 356 D N -0.690 119.683 120.400 -0.044 0.000 2.123 356 D HA -0.085 4.561 4.640 0.010 0.000 0.200 356 D C 1.814 178.098 176.300 -0.026 0.000 0.976 356 D CA 1.022 55.002 54.000 -0.033 0.000 0.831 356 D CB -0.409 40.370 40.800 -0.035 0.000 0.974 356 D HN 0.321 nan 8.370 nan 0.000 0.469 357 L N 1.123 122.331 121.223 -0.024 0.000 2.131 357 L HA -0.142 4.204 4.340 0.010 0.000 0.210 357 L C 1.829 178.689 176.870 -0.017 0.000 1.092 357 L CA 1.711 56.547 54.840 -0.007 0.000 0.759 357 L CB -0.197 41.873 42.059 0.018 0.000 0.903 357 L HN -0.115 nan 8.230 nan 0.000 0.435 358 K N -1.370 119.017 120.400 -0.021 0.000 2.001 358 K HA -0.121 4.205 4.320 0.010 0.000 0.208 358 K C 1.898 178.484 176.600 -0.023 0.000 1.048 358 K CA 1.890 58.165 56.287 -0.021 0.000 0.932 358 K CB -0.454 32.036 32.500 -0.016 0.000 0.715 358 K HN 0.328 nan 8.250 nan 0.000 0.437 359 T N 1.730 116.271 114.554 -0.022 0.000 2.803 359 T HA -0.198 4.158 4.350 0.010 0.000 0.269 359 T C 1.721 176.405 174.700 -0.026 0.000 1.052 359 T CA 1.533 63.621 62.100 -0.021 0.000 1.136 359 T CB -0.128 68.729 68.868 -0.018 0.000 0.864 359 T HN 0.257 nan 8.240 nan 0.000 0.467 360 M N 0.811 120.393 119.600 -0.029 0.000 2.132 360 M HA -0.067 4.419 4.480 0.010 0.000 0.263 360 M C 2.003 178.273 176.300 -0.049 0.000 1.065 360 M CA 1.410 56.688 55.300 -0.036 0.000 1.122 360 M CB -0.196 32.383 32.600 -0.034 0.000 1.365 360 M HN 0.050 nan 8.290 nan 0.000 0.411 361 V N 0.543 120.426 119.914 -0.052 0.000 2.427 361 V HA -0.224 3.902 4.120 0.010 0.000 0.248 361 V C 2.042 178.106 176.094 -0.050 0.000 1.051 361 V CA 2.031 64.293 62.300 -0.064 0.000 1.048 361 V CB -0.965 30.820 31.823 -0.063 0.000 0.666 361 V HN 0.530 nan 8.190 nan 0.000 0.456 362 E N 0.647 120.825 120.200 -0.037 0.000 2.085 362 E HA -0.200 4.157 4.350 0.010 0.000 0.194 362 E C 2.057 178.638 176.600 -0.031 0.000 0.994 362 E CA 1.918 58.300 56.400 -0.030 0.000 0.801 362 E CB -0.193 29.494 29.700 -0.022 0.000 0.743 362 E HN 0.777 nan 8.360 nan 0.000 0.453 363 T N -0.631 113.903 114.554 -0.033 0.000 3.145 363 T HA 0.092 4.448 4.350 0.010 0.000 0.255 363 T C 0.352 175.028 174.700 -0.040 0.000 1.039 363 T CA -0.581 61.499 62.100 -0.032 0.000 0.928 363 T CB -0.243 68.609 68.868 -0.027 0.000 1.029 363 T HN 0.039 nan 8.240 nan 0.000 0.554 364 K N 1.834 122.203 120.400 -0.051 0.000 2.489 364 K HA 0.135 4.461 4.320 0.010 0.000 0.278 364 K C -0.737 175.828 176.600 -0.058 0.000 1.000 364 K CA -0.040 56.209 56.287 -0.063 0.000 1.012 364 K CB 0.319 32.769 32.500 -0.083 0.000 0.903 364 K HN 0.173 nan 8.250 nan 0.000 0.485 365 K N 2.610 122.974 120.400 -0.060 0.000 2.274 365 K HA 0.343 4.669 4.320 0.010 0.000 0.262 365 K C -1.135 175.426 176.600 -0.065 0.000 0.961 365 K CA -0.961 55.293 56.287 -0.055 0.000 0.833 365 K CB 2.202 34.674 32.500 -0.047 0.000 1.102 365 K HN 0.443 nan 8.250 nan 0.000 0.436 366 V N 2.240 122.117 119.914 -0.062 0.000 2.815 366 V HA 0.437 4.563 4.120 0.010 0.000 0.314 366 V C -0.129 175.931 176.094 -0.057 0.000 1.064 366 V CA -0.404 61.855 62.300 -0.068 0.000 0.952 366 V CB 2.107 33.888 31.823 -0.070 0.000 1.020 366 V HN 0.982 nan 8.190 nan 0.000 0.439 367 T N 1.689 116.207 114.554 -0.059 0.000 2.816 367 T HA 0.211 4.567 4.350 0.010 0.000 0.282 367 T C 1.348 176.022 174.700 -0.044 0.000 0.993 367 T CA 0.268 62.338 62.100 -0.050 0.000 0.994 367 T CB 1.047 69.884 68.868 -0.051 0.000 1.025 367 T HN 1.252 nan 8.240 nan 0.000 0.529 368 S N 0.339 116.017 115.700 -0.037 0.000 2.500 368 S HA -0.088 4.388 4.470 0.010 0.000 0.239 368 S C 1.789 176.369 174.600 -0.032 0.000 0.989 368 S CA 0.845 59.026 58.200 -0.032 0.000 0.951 368 S CB -0.750 62.434 63.200 -0.027 0.000 0.759 368 S HN 0.678 nan 8.310 nan 0.000 0.523 369 S N 0.326 116.004 115.700 -0.036 0.000 2.503 369 S HA 0.488 4.965 4.470 0.010 0.000 0.217 369 S C 1.556 176.131 174.600 -0.042 0.000 0.999 369 S CA 0.304 58.483 58.200 -0.036 0.000 0.914 369 S CB 0.302 63.481 63.200 -0.036 0.000 0.782 369 S HN 0.973 nan 8.310 nan 0.000 0.520 370 G N 0.949 109.719 108.800 -0.049 0.000 2.184 370 G HA2 -0.206 3.760 3.960 0.010 0.000 0.206 370 G HA3 -0.206 3.760 3.960 0.010 0.000 0.206 370 G C 0.067 174.925 174.900 -0.071 0.000 0.995 370 G CA -0.171 44.895 45.100 -0.057 0.000 0.651 370 G HN 0.362 nan 8.290 nan 0.000 0.511 371 V N 2.291 122.162 119.914 -0.072 0.000 2.649 371 V HA 0.468 4.594 4.120 0.010 0.000 0.292 371 V C 1.429 177.462 176.094 -0.102 0.000 1.055 371 V CA -0.501 61.746 62.300 -0.088 0.000 1.023 371 V CB 1.558 33.332 31.823 -0.081 0.000 0.992 371 V HN 0.341 nan 8.190 nan 0.000 0.480 372 L N 3.822 124.967 121.223 -0.129 0.000 2.461 372 L HA 0.203 4.549 4.340 0.010 0.000 0.272 372 L C -0.256 176.534 176.870 -0.134 0.000 1.197 372 L CA -0.177 54.580 54.840 -0.138 0.000 0.836 372 L CB 0.602 42.558 42.059 -0.172 0.000 1.105 372 L HN 0.447 nan 8.230 nan 0.000 0.477 373 L N 4.522 125.677 121.223 -0.112 0.000 2.301 373 L HA 0.388 4.734 4.340 0.010 0.000 0.278 373 L C -0.669 176.146 176.870 -0.093 0.000 1.022 373 L CA 0.217 54.999 54.840 -0.096 0.000 0.854 373 L CB 0.796 42.812 42.059 -0.071 0.000 1.226 373 L HN 0.361 nan 8.230 nan 0.000 0.429 374 L N 4.377 125.535 121.223 -0.109 0.000 2.356 374 L HA 0.321 4.667 4.340 0.010 0.000 0.264 374 L C 0.519 177.358 176.870 -0.052 0.000 1.029 374 L CA -0.633 54.157 54.840 -0.084 0.000 0.897 374 L CB 0.943 42.933 42.059 -0.116 0.000 1.256 374 L HN 0.559 nan 8.230 nan 0.000 0.444 375 D N 1.140 121.522 120.400 -0.030 0.000 2.078 375 D HA -0.160 4.486 4.640 0.010 0.000 0.193 375 D C 0.641 176.953 176.300 0.020 0.000 0.990 375 D CA 1.190 55.185 54.000 -0.009 0.000 0.827 375 D CB -0.167 40.629 40.800 -0.008 0.000 0.975 375 D HN 0.582 nan 8.370 nan 0.000 0.451 376 N N -1.595 117.123 118.700 0.031 0.000 2.478 376 N HA 0.097 4.843 4.740 0.010 0.000 0.275 376 N C 0.509 176.082 175.510 0.105 0.000 1.221 376 N CA -0.880 52.214 53.050 0.073 0.000 0.979 376 N CB 0.307 38.836 38.487 0.069 0.000 1.202 376 N HN 0.073 nan 8.380 nan 0.000 0.564 377 Y N 0.176 120.498 120.300 0.037 0.000 2.181 377 Y HA -0.178 4.378 4.550 0.010 0.000 0.288 377 Y C 1.820 177.753 175.900 0.056 0.000 1.146 377 Y CA 2.123 60.255 58.100 0.053 0.000 1.164 377 Y CB -0.761 37.722 38.460 0.040 0.000 0.982 377 Y HN 0.615 nan 8.280 nan 0.000 0.515 378 T N 0.639 115.162 114.554 -0.051 0.000 2.665 378 T HA -0.222 4.135 4.350 0.010 0.000 0.268 378 T C 1.412 176.019 174.700 -0.154 0.000 1.035 378 T CA 1.798 63.815 62.100 -0.139 0.000 1.151 378 T CB -0.423 68.449 68.868 0.007 0.000 0.862 378 T HN 0.455 nan 8.240 nan 0.000 0.438 379 D N 0.712 121.070 120.400 -0.071 0.000 2.117 379 D HA -0.038 4.609 4.640 0.010 0.000 0.197 379 D C 2.441 178.729 176.300 -0.020 0.000 0.987 379 D CA 0.873 54.848 54.000 -0.042 0.000 0.829 379 D CB -0.208 40.578 40.800 -0.023 0.000 0.961 379 D HN 0.360 nan 8.370 nan 0.000 0.460 380 R N 0.130 120.623 120.500 -0.011 0.000 2.073 380 R HA -0.097 4.249 4.340 0.010 0.000 0.234 380 R C 2.347 178.680 176.300 0.055 0.000 1.134 380 R CA 0.601 56.797 56.100 0.161 0.000 0.952 380 R CB -0.421 30.022 30.300 0.238 0.000 0.850 380 R HN 0.138 nan 8.270 nan 0.000 0.433 381 I N 1.432 121.848 120.570 -0.257 0.000 2.493 381 I HA -0.236 3.940 4.170 0.010 0.000 0.254 381 I C 2.345 178.381 176.117 -0.136 0.000 1.160 381 I CA 1.446 62.574 61.300 -0.288 0.000 1.445 381 I CB -0.283 37.359 38.000 -0.598 0.000 1.086 381 I HN 0.168 nan 8.210 nan 0.000 0.433 382 Q N -0.392 119.348 119.800 -0.101 0.000 2.079 382 Q HA -0.146 4.200 4.340 0.010 0.000 0.200 382 Q C 2.208 178.227 176.000 0.032 0.000 0.974 382 Q CA 1.883 57.664 55.803 -0.037 0.000 0.840 382 Q CB 0.065 28.783 28.738 -0.033 0.000 0.898 382 Q HN 0.432 nan 8.270 nan 0.000 0.430 383 V N 0.962 120.931 119.914 0.091 0.000 2.427 383 V HA -0.248 3.878 4.120 0.010 0.000 0.248 383 V C 2.222 178.436 176.094 0.199 0.000 1.051 383 V CA 1.271 63.696 62.300 0.209 0.000 1.048 383 V CB -0.379 31.622 31.823 0.298 0.000 0.666 383 V HN 0.373 nan 8.190 nan 0.000 0.456 384 L N -0.874 120.378 121.223 0.048 0.000 2.093 384 L HA -0.122 4.224 4.340 0.010 0.000 0.208 384 L C 2.775 179.618 176.870 -0.046 0.000 1.085 384 L CA 1.375 56.161 54.840 -0.090 0.000 0.755 384 L CB -0.577 41.339 42.059 -0.237 0.000 0.904 384 L HN 0.215 nan 8.230 nan 0.000 0.435 385 R N 0.149 120.634 120.500 -0.024 0.000 2.080 385 R HA -0.150 4.197 4.340 0.010 0.000 0.236 385 R C 2.113 178.409 176.300 -0.006 0.000 1.137 385 R CA 1.602 57.690 56.100 -0.021 0.000 0.943 385 R CB -0.371 29.912 30.300 -0.029 0.000 0.846 385 R HN 0.458 nan 8.270 nan 0.000 0.431 386 N N 0.568 119.283 118.700 0.025 0.000 2.244 386 N HA -0.180 4.566 4.740 0.010 0.000 0.183 386 N C 1.799 177.226 175.510 -0.138 0.000 1.016 386 N CA 1.022 54.092 53.050 0.034 0.000 0.866 386 N CB -0.101 38.461 38.487 0.126 0.000 0.980 386 N HN 0.278 nan 8.380 nan 0.000 0.430 387 M N 0.798 120.305 119.600 -0.154 0.000 2.067 387 M HA -0.135 4.351 4.480 0.010 0.000 0.260 387 M C 1.824 177.931 176.300 -0.321 0.000 1.069 387 M CA 1.423 56.467 55.300 -0.426 0.000 1.117 387 M CB 0.021 32.534 32.600 -0.145 0.000 1.334 387 M HN -0.145 nan 8.290 nan 0.000 0.407 388 V N -0.205 119.612 119.914 -0.162 0.000 2.515 388 V HA -0.271 3.855 4.120 0.010 0.000 0.250 388 V C 2.332 178.357 176.094 -0.115 0.000 1.058 388 V CA 2.189 64.405 62.300 -0.139 0.000 1.064 388 V CB -1.259 30.505 31.823 -0.098 0.000 0.675 388 V HN 0.604 nan 8.190 nan 0.000 0.461 389 H N -0.469 118.493 119.070 -0.180 0.000 2.357 389 H HA -0.161 4.401 4.556 0.010 0.000 0.301 389 H C 2.228 177.445 175.328 -0.184 0.000 1.082 389 H CA 2.137 58.109 56.048 -0.127 0.000 1.342 389 H CB -0.551 29.161 29.762 -0.084 0.000 1.389 389 H HN 0.407 nan 8.280 nan 0.000 0.511 390 C N 0.274 119.314 119.300 -0.434 0.000 2.440 390 C HA 0.066 4.533 4.460 0.010 0.000 0.278 390 C C 3.093 177.976 174.990 -0.179 0.000 1.295 390 C CA 0.912 59.525 59.018 -0.676 0.000 1.738 390 C CB -1.266 25.628 27.740 -1.410 0.000 1.987 390 C HN 0.775 nan 8.230 nan 0.000 0.492 391 A N 0.320 123.053 122.820 -0.145 0.000 1.902 391 A HA -0.225 4.102 4.320 0.010 0.000 0.217 391 A C 1.896 179.435 177.584 -0.075 0.000 1.181 391 A CA 2.205 54.228 52.037 -0.024 0.000 0.623 391 A CB -0.686 18.253 19.000 -0.101 0.000 0.818 391 A HN 0.532 nan 8.150 nan 0.000 0.443 392 D N -0.311 120.019 120.400 -0.117 0.000 2.178 392 D HA -0.070 4.577 4.640 0.010 0.000 0.201 392 D C 1.098 177.437 176.300 0.065 0.000 0.980 392 D CA 0.908 54.897 54.000 -0.019 0.000 0.842 392 D CB -0.107 40.707 40.800 0.023 0.000 0.948 392 D HN 0.400 nan 8.370 nan 0.000 0.472 393 L N 0.315 121.541 121.223 0.004 0.000 2.984 393 L HA 0.177 4.523 4.340 0.010 0.000 0.246 393 L C 1.430 178.434 176.870 0.223 0.000 1.268 393 L CA -0.075 54.811 54.840 0.077 0.000 1.054 393 L CB 0.314 42.319 42.059 -0.089 0.000 1.393 393 L HN -0.027 nan 8.230 nan 0.000 0.532 394 S N -3.040 112.762 115.700 0.171 0.000 2.524 394 S HA -0.025 4.451 4.470 0.010 0.000 0.216 394 S C 1.270 175.816 174.600 -0.089 0.000 0.987 394 S CA 0.006 58.303 58.200 0.163 0.000 0.909 394 S CB -0.258 63.044 63.200 0.170 0.000 0.781 394 S HN 0.505 nan 8.310 nan 0.000 0.521 395 N N 2.976 121.602 118.700 -0.124 0.000 2.037 395 N HA -0.097 4.649 4.740 0.010 0.000 0.196 395 N C -1.349 173.961 175.510 -0.335 0.000 1.034 395 N CA 1.755 54.726 53.050 -0.132 0.000 0.861 395 N CB -0.909 37.580 38.487 0.003 0.000 1.039 395 N HN 0.422 nan 8.380 nan 0.000 0.427 396 P HA -0.048 nan 4.420 nan 0.000 0.239 396 P C 0.803 177.740 177.300 -0.604 0.000 1.184 396 P CA 1.119 63.471 63.100 -1.247 0.000 0.760 396 P CB -0.030 31.246 31.700 -0.706 0.000 0.884 397 T N -5.454 108.880 114.554 -0.367 0.000 3.086 397 T HA 0.165 4.521 4.350 0.010 0.000 0.250 397 T C 0.897 175.625 174.700 0.046 0.000 1.074 397 T CA -0.095 61.867 62.100 -0.229 0.000 0.988 397 T CB -0.143 68.452 68.868 -0.456 0.000 0.988 397 T HN -0.166 nan 8.240 nan 0.000 0.530 398 K N 2.769 123.160 120.400 -0.015 0.000 2.127 398 K HA 0.415 4.742 4.320 0.010 0.000 0.240 398 K C 0.667 177.322 176.600 0.092 0.000 1.024 398 K CA -0.268 56.039 56.287 0.032 0.000 0.918 398 K CB 0.940 33.451 32.500 0.018 0.000 1.108 398 K HN 0.457 nan 8.250 nan 0.000 0.485 399 S N 0.333 116.086 115.700 0.089 0.000 2.560 399 S HA -0.041 4.435 4.470 0.010 0.000 0.284 399 S C 1.373 176.010 174.600 0.061 0.000 1.327 399 S CA -0.488 57.749 58.200 0.061 0.000 1.055 399 S CB 0.331 63.551 63.200 0.034 0.000 0.868 399 S HN 0.527 nan 8.310 nan 0.000 0.506 400 L N 2.128 123.347 121.223 -0.006 0.000 2.089 400 L HA -0.171 4.176 4.340 0.010 0.000 0.213 400 L C 2.554 179.324 176.870 -0.166 0.000 1.079 400 L CA 2.477 57.251 54.840 -0.109 0.000 0.758 400 L CB -1.043 40.787 42.059 -0.381 0.000 0.891 400 L HN 1.038 nan 8.230 nan 0.000 0.433 401 E N -0.735 119.377 120.200 -0.146 0.000 2.058 401 E HA -0.242 4.114 4.350 0.010 0.000 0.194 401 E C 2.163 178.667 176.600 -0.160 0.000 0.997 401 E CA 1.781 58.079 56.400 -0.171 0.000 0.801 401 E CB -0.183 29.439 29.700 -0.130 0.000 0.746 401 E HN 0.622 nan 8.360 nan 0.000 0.450 402 L N -0.118 121.081 121.223 -0.040 0.000 2.023 402 L HA -0.154 4.193 4.340 0.010 0.000 0.205 402 L C 2.697 179.640 176.870 0.121 0.000 1.073 402 L CA 1.086 55.935 54.840 0.015 0.000 0.745 402 L CB -0.842 41.333 42.059 0.194 0.000 0.900 402 L HN 0.255 nan 8.230 nan 0.000 0.435 403 Y N 1.808 122.195 120.300 0.145 0.000 2.139 403 Y HA -0.307 4.249 4.550 0.010 0.000 0.282 403 Y C 2.687 178.713 175.900 0.211 0.000 1.179 403 Y CA 1.573 59.840 58.100 0.278 0.000 1.161 403 Y CB -0.528 38.055 38.460 0.205 0.000 0.970 403 Y HN 0.061 nan 8.280 nan 0.000 0.511 404 R N -0.285 120.209 120.500 -0.009 0.000 2.120 404 R HA -0.168 4.178 4.340 0.010 0.000 0.234 404 R C 2.285 178.528 176.300 -0.096 0.000 1.123 404 R CA 1.610 57.643 56.100 -0.112 0.000 0.975 404 R CB -0.290 29.867 30.300 -0.238 0.000 0.866 404 R HN 0.537 nan 8.270 nan 0.000 0.446 405 Q N -0.855 118.809 119.800 -0.226 0.000 2.172 405 Q HA -0.147 4.199 4.340 0.010 0.000 0.200 405 Q C 1.653 177.570 176.000 -0.138 0.000 0.964 405 Q CA 1.254 56.820 55.803 -0.394 0.000 0.855 405 Q CB -0.026 28.095 28.738 -1.028 0.000 0.918 405 Q HN 0.476 nan 8.270 nan 0.000 0.444 406 W N 0.380 121.775 121.300 0.160 0.000 2.388 406 W HA -0.124 4.542 4.660 0.010 0.000 0.294 406 W C 2.348 178.940 176.519 0.121 0.000 1.212 406 W CA 0.891 58.387 57.345 0.252 0.000 1.271 406 W CB -0.096 29.570 29.460 0.343 0.000 1.126 406 W HN 0.054 nan 8.180 nan 0.000 0.535 407 T N 0.066 114.774 114.554 0.256 0.000 2.746 407 T HA -0.193 4.163 4.350 0.010 0.000 0.267 407 T C 1.066 175.733 174.700 -0.055 0.000 1.039 407 T CA 1.724 63.833 62.100 0.014 0.000 1.142 407 T CB -0.453 68.368 68.868 -0.078 0.000 0.866 407 T HN 0.079 nan 8.240 nan 0.000 0.444 408 D N 0.941 121.335 120.400 -0.011 0.000 2.117 408 D HA -0.027 4.619 4.640 0.010 0.000 0.198 408 D C 2.381 178.652 176.300 -0.049 0.000 0.982 408 D CA 0.907 54.883 54.000 -0.040 0.000 0.828 408 D CB -0.190 40.586 40.800 -0.040 0.000 0.967 408 D HN 0.323 nan 8.370 nan 0.000 0.464 409 R N 0.031 120.554 120.500 0.038 0.000 2.066 409 R HA -0.072 4.274 4.340 0.010 0.000 0.232 409 R C 2.331 178.630 176.300 -0.002 0.000 1.131 409 R CA 0.561 56.720 56.100 0.100 0.000 0.955 409 R CB -0.334 30.140 30.300 0.289 0.000 0.851 409 R HN 0.103 nan 8.270 nan 0.000 0.432 410 I N 0.451 120.937 120.570 -0.141 0.000 2.286 410 I HA -0.236 3.941 4.170 0.010 0.000 0.248 410 I C 1.754 177.389 176.117 -0.802 0.000 1.115 410 I CA 1.538 62.437 61.300 -0.670 0.000 1.392 410 I CB 0.008 37.372 38.000 -1.061 0.000 1.065 410 I HN 0.135 nan 8.210 nan 0.000 0.418 411 M N -0.344 118.876 119.600 -0.633 0.000 2.175 411 M HA -0.138 4.348 4.480 0.010 0.000 0.264 411 M C 2.212 178.000 176.300 -0.853 0.000 1.063 411 M CA 1.394 56.199 55.300 -0.825 0.000 1.119 411 M CB -1.443 30.786 32.600 -0.618 0.000 1.377 411 M HN 0.252 nan 8.290 nan 0.000 0.415 412 E N 0.761 120.737 120.200 -0.374 0.000 2.110 412 E HA -0.194 4.163 4.350 0.010 0.000 0.193 412 E C 1.876 178.447 176.600 -0.049 0.000 0.988 412 E CA 1.636 57.967 56.400 -0.115 0.000 0.804 412 E CB -0.135 29.563 29.700 -0.004 0.000 0.745 412 E HN 0.571 nan 8.360 nan 0.000 0.458 413 E N -1.299 118.862 120.200 -0.065 0.000 2.072 413 E HA -0.147 4.209 4.350 0.010 0.000 0.191 413 E C 1.651 178.351 176.600 0.166 0.000 0.985 413 E CA 0.907 57.348 56.400 0.069 0.000 0.801 413 E CB -0.196 29.572 29.700 0.113 0.000 0.750 413 E HN 0.263 nan 8.360 nan 0.000 0.452 414 F N 0.200 120.020 119.950 -0.217 0.000 2.126 414 F HA -0.166 4.367 4.527 0.010 0.000 0.299 414 F C 2.025 177.807 175.800 -0.031 0.000 1.096 414 F CA 0.868 58.757 58.000 -0.185 0.000 1.255 414 F CB -0.797 38.018 39.000 -0.308 0.000 0.997 414 F HN 0.125 nan 8.300 nan 0.000 0.479 415 F N 0.226 120.266 119.950 0.149 0.000 2.234 415 F HA -0.148 4.386 4.527 0.011 0.000 0.299 415 F C 2.405 178.222 175.800 0.027 0.000 1.087 415 F CA 0.671 58.700 58.000 0.049 0.000 1.340 415 F CB -1.554 37.450 39.000 0.007 0.000 1.031 415 F HN 0.098 nan 8.300 nan 0.000 0.500 416 Q N -0.200 119.723 119.800 0.206 0.000 2.124 416 Q HA -0.255 4.091 4.340 0.010 0.000 0.202 416 Q C 2.289 178.321 176.000 0.053 0.000 0.977 416 Q CA 1.601 57.471 55.803 0.111 0.000 0.850 416 Q CB -0.323 28.464 28.738 0.082 0.000 0.901 416 Q HN 0.517 nan 8.270 nan 0.000 0.429 417 Q N -0.210 119.602 119.800 0.020 0.000 2.079 417 Q HA -0.144 4.202 4.340 0.010 0.000 0.200 417 Q C 2.023 178.039 176.000 0.026 0.000 0.974 417 Q CA 1.451 57.199 55.803 -0.092 0.000 0.840 417 Q CB -0.254 28.387 28.738 -0.161 0.000 0.898 417 Q HN 0.435 nan 8.270 nan 0.000 0.430 418 G N 0.773 109.626 108.800 0.088 0.000 2.440 418 G HA2 -0.287 3.679 3.960 0.010 0.000 0.218 418 G HA3 -0.287 3.679 3.960 0.010 0.000 0.218 418 G C 0.982 175.940 174.900 0.097 0.000 1.154 418 G CA 1.157 46.323 45.100 0.110 0.000 0.767 418 G HN 0.392 nan 8.290 nan 0.000 0.552 419 D N 0.611 121.063 120.400 0.087 0.000 2.097 419 D HA -0.039 4.607 4.640 0.010 0.000 0.197 419 D C 2.453 178.807 176.300 0.090 0.000 0.984 419 D CA 0.821 54.865 54.000 0.074 0.000 0.826 419 D CB -0.211 40.627 40.800 0.064 0.000 0.973 419 D HN 0.276 nan 8.370 nan 0.000 0.460 420 K N 0.699 121.156 120.400 0.095 0.000 2.103 420 K HA -0.155 4.172 4.320 0.010 0.000 0.207 420 K C 2.077 178.810 176.600 0.222 0.000 1.048 420 K CA 1.096 57.469 56.287 0.144 0.000 0.930 420 K CB -0.003 32.558 32.500 0.101 0.000 0.716 420 K HN 0.248 nan 8.250 nan 0.000 0.444 421 E N 0.103 120.448 120.200 0.242 0.000 2.072 421 E HA -0.191 4.166 4.350 0.010 0.000 0.191 421 E C 2.163 178.831 176.600 0.113 0.000 0.985 421 E CA 0.763 57.291 56.400 0.212 0.000 0.801 421 E CB -0.031 29.787 29.700 0.196 0.000 0.750 421 E HN 0.211 nan 8.360 nan 0.000 0.452 422 R N 1.376 121.934 120.500 0.097 0.000 2.073 422 R HA -0.179 4.168 4.340 0.010 0.000 0.234 422 R C 1.906 178.242 176.300 0.061 0.000 1.134 422 R CA 1.630 57.771 56.100 0.069 0.000 0.952 422 R CB -0.037 30.303 30.300 0.067 0.000 0.850 422 R HN 0.178 nan 8.270 nan 0.000 0.433 423 E N -0.131 120.111 120.200 0.070 0.000 2.209 423 E HA -0.189 4.167 4.350 0.010 0.000 0.196 423 E C 1.595 178.227 176.600 0.053 0.000 0.993 423 E CA 1.023 57.459 56.400 0.059 0.000 0.819 423 E CB 0.020 29.760 29.700 0.067 0.000 0.745 423 E HN 0.369 nan 8.360 nan 0.000 0.477 424 R N -0.318 120.219 120.500 0.061 0.000 2.393 424 R HA 0.141 4.488 4.340 0.010 0.000 0.244 424 R C 0.717 177.025 176.300 0.013 0.000 0.920 424 R CA 0.374 56.495 56.100 0.035 0.000 1.076 424 R CB 0.751 31.072 30.300 0.035 0.000 1.119 424 R HN 0.133 nan 8.270 nan 0.000 0.524 425 G N 2.092 110.905 108.800 0.022 0.000 2.305 425 G HA2 -0.307 3.659 3.960 0.010 0.000 0.287 425 G HA3 -0.307 3.659 3.960 0.010 0.000 0.287 425 G C 0.054 174.956 174.900 0.002 0.000 1.036 425 G CA 0.505 45.612 45.100 0.012 0.000 0.887 425 G HN 0.203 nan 8.290 nan 0.000 0.505 426 M N -0.965 118.640 119.600 0.008 0.000 2.753 426 M HA 0.506 4.992 4.480 0.010 0.000 0.299 426 M C 0.561 176.870 176.300 0.015 0.000 1.219 426 M CA -0.780 54.516 55.300 -0.007 0.000 0.900 426 M CB 1.191 33.773 32.600 -0.030 0.000 1.628 426 M HN 0.211 nan 8.290 nan 0.000 0.502 427 E N 1.306 121.512 120.200 0.010 0.000 2.313 427 E HA 0.211 4.567 4.350 0.010 0.000 0.276 427 E C -1.030 175.594 176.600 0.040 0.000 1.031 427 E CA -0.634 55.779 56.400 0.021 0.000 0.857 427 E CB 0.769 30.476 29.700 0.012 0.000 1.040 427 E HN 0.346 nan 8.360 nan 0.000 0.408 428 I N 3.700 124.299 120.570 0.048 0.000 2.587 428 I HA -0.013 4.163 4.170 0.010 0.000 0.284 428 I C 0.600 176.746 176.117 0.049 0.000 1.134 428 I CA 0.266 61.603 61.300 0.061 0.000 1.410 428 I CB 0.139 38.178 38.000 0.065 0.000 1.392 428 I HN 0.433 nan 8.210 nan 0.000 0.545 429 S N 8.428 124.154 115.700 0.044 0.000 2.580 429 S HA 0.177 4.653 4.470 0.010 0.000 0.266 429 S C -2.087 172.521 174.600 0.014 0.000 1.354 429 S CA -0.606 57.602 58.200 0.013 0.000 1.008 429 S CB -0.011 63.174 63.200 -0.025 0.000 0.898 429 S HN 0.459 nan 8.310 nan 0.000 0.555 430 P HA 0.176 nan 4.420 nan 0.000 0.267 430 P C 0.224 177.548 177.300 0.040 0.000 1.205 430 P CA 0.435 63.552 63.100 0.029 0.000 0.765 430 P CB 0.106 31.820 31.700 0.024 0.000 0.828 431 M N -0.067 119.597 119.600 0.108 0.000 2.939 431 M HA -0.243 4.244 4.480 0.010 0.000 0.194 431 M C 0.092 176.557 176.300 0.275 0.000 0.617 431 M CA 0.520 55.937 55.300 0.194 0.000 0.734 431 M CB -2.497 30.228 32.600 0.208 0.000 2.637 431 M HN 0.349 nan 8.290 nan 0.000 0.316 432 C N 0.088 119.508 119.300 0.200 0.000 3.038 432 C HA 0.172 4.639 4.460 0.010 0.000 0.279 432 C C 0.937 176.116 174.990 0.315 0.000 1.276 432 C CA -0.217 58.959 59.018 0.262 0.000 1.697 432 C CB -0.268 27.520 27.740 0.080 0.000 2.032 432 C HN 0.419 nan 8.230 nan 0.000 0.636 433 D N 1.793 122.315 120.400 0.204 0.000 2.380 433 D HA 0.075 4.721 4.640 0.010 0.000 0.230 433 D C 1.106 177.282 176.300 -0.206 0.000 1.154 433 D CA 0.008 54.020 54.000 0.020 0.000 0.859 433 D CB 0.769 41.600 40.800 0.052 0.000 1.045 433 D HN 0.493 nan 8.370 nan 0.000 0.495 434 K N 3.051 123.000 120.400 -0.752 0.000 2.519 434 K HA -0.139 4.187 4.320 0.010 0.000 0.196 434 K C 0.712 176.843 176.600 -0.781 0.000 1.041 434 K CA 0.947 56.347 56.287 -1.478 0.000 0.954 434 K CB 0.102 31.636 32.500 -1.610 0.000 0.774 434 K HN 0.447 nan 8.250 nan 0.000 0.480 435 H N 1.047 119.967 119.070 -0.250 0.000 2.439 435 H HA 0.001 4.563 4.556 0.011 0.000 0.299 435 H C 1.756 177.045 175.328 -0.065 0.000 1.033 435 H CA 1.722 57.691 56.048 -0.132 0.000 1.348 435 H CB 0.175 29.884 29.762 -0.088 0.000 1.449 435 H HN 0.427 nan 8.280 nan 0.000 0.544 436 T N -1.070 113.529 114.554 0.075 0.000 3.206 436 T HA 0.516 4.872 4.350 0.010 0.000 0.253 436 T C 0.671 175.419 174.700 0.080 0.000 1.042 436 T CA -0.192 61.952 62.100 0.072 0.000 0.931 436 T CB -0.452 68.460 68.868 0.074 0.000 1.029 436 T HN 0.286 nan 8.240 nan 0.000 0.564 437 A N 1.514 124.384 122.820 0.083 0.000 2.327 437 A HA 0.632 4.958 4.320 0.010 0.000 0.283 437 A C 0.545 178.210 177.584 0.135 0.000 1.127 437 A CA -0.676 51.459 52.037 0.164 0.000 0.810 437 A CB 0.527 19.739 19.000 0.353 0.000 1.066 437 A HN 0.675 nan 8.150 nan 0.000 0.492 438 S N 2.322 118.096 115.700 0.124 0.000 2.269 438 S HA 0.344 4.820 4.470 0.010 0.000 0.194 438 S C 0.797 175.451 174.600 0.089 0.000 1.547 438 S CA -0.427 57.830 58.200 0.095 0.000 1.186 438 S CB 0.314 63.560 63.200 0.076 0.000 1.069 438 S HN 0.508 nan 8.310 nan 0.000 0.473 439 V N 2.211 122.184 119.914 0.099 0.000 2.233 439 V HA -0.311 3.815 4.120 0.010 0.000 0.252 439 V C 2.540 178.653 176.094 0.031 0.000 1.063 439 V CA 2.511 64.844 62.300 0.056 0.000 1.032 439 V CB -0.925 30.952 31.823 0.089 0.000 0.645 439 V HN 0.657 nan 8.190 nan 0.000 0.446 440 E N 0.027 120.292 120.200 0.108 0.000 2.038 440 E HA -0.209 4.148 4.350 0.010 0.000 0.195 440 E C 2.232 178.887 176.600 0.092 0.000 1.000 440 E CA 1.404 57.909 56.400 0.174 0.000 0.803 440 E CB -0.368 29.433 29.700 0.168 0.000 0.750 440 E HN 0.533 nan 8.360 nan 0.000 0.448 441 K N 0.253 120.698 120.400 0.074 0.000 2.063 441 K HA -0.104 4.222 4.320 0.010 0.000 0.208 441 K C 2.329 178.973 176.600 0.073 0.000 1.048 441 K CA 1.471 57.801 56.287 0.072 0.000 0.928 441 K CB -0.166 32.377 32.500 0.070 0.000 0.713 441 K HN 0.005 nan 8.250 nan 0.000 0.442 442 S N 0.991 116.725 115.700 0.056 0.000 2.382 442 S HA -0.138 4.339 4.470 0.010 0.000 0.228 442 S C 1.832 176.468 174.600 0.059 0.000 1.027 442 S CA 1.035 59.270 58.200 0.057 0.000 0.991 442 S CB -0.117 63.095 63.200 0.019 0.000 0.823 442 S HN 0.269 nan 8.310 nan 0.000 0.469 443 Q N 0.730 120.508 119.800 -0.037 0.000 2.119 443 Q HA 0.017 4.364 4.340 0.010 0.000 0.201 443 Q C 2.417 178.491 176.000 0.123 0.000 0.972 443 Q CA 0.881 56.668 55.803 -0.026 0.000 0.847 443 Q CB -0.757 27.658 28.738 -0.538 0.000 0.903 443 Q HN 0.456 nan 8.270 nan 0.000 0.433 444 V N 0.106 120.075 119.914 0.091 0.000 2.427 444 V HA -0.143 3.983 4.120 0.010 0.000 0.248 444 V C 2.260 178.383 176.094 0.048 0.000 1.051 444 V CA 1.844 64.198 62.300 0.090 0.000 1.048 444 V CB -1.091 30.779 31.823 0.077 0.000 0.666 444 V HN 0.400 nan 8.190 nan 0.000 0.456 445 G N -0.816 108.044 108.800 0.099 0.000 2.408 445 G HA2 -0.270 3.696 3.960 0.010 0.000 0.217 445 G HA3 -0.270 3.696 3.960 0.010 0.000 0.217 445 G C 1.523 176.553 174.900 0.217 0.000 1.150 445 G CA 0.748 45.928 45.100 0.133 0.000 0.776 445 G HN 0.448 nan 8.290 nan 0.000 0.542 446 F N 1.581 121.573 119.950 0.070 0.000 2.126 446 F HA 0.013 4.546 4.527 0.010 0.000 0.299 446 F C 2.358 178.196 175.800 0.064 0.000 1.096 446 F CA 0.888 58.930 58.000 0.069 0.000 1.255 446 F CB -0.208 38.810 39.000 0.030 0.000 0.997 446 F HN 0.114 nan 8.300 nan 0.000 0.479 447 I N -0.227 120.334 120.570 -0.015 0.000 2.233 447 I HA -0.233 3.943 4.170 0.010 0.000 0.243 447 I C 2.010 178.088 176.117 -0.065 0.000 1.093 447 I CA 1.281 62.519 61.300 -0.103 0.000 1.380 447 I CB -0.591 37.415 38.000 0.009 0.000 1.067 447 I HN -0.014 nan 8.210 nan 0.000 0.413 448 D N 0.317 120.634 120.400 -0.138 0.000 2.144 448 D HA -0.183 4.463 4.640 0.010 0.000 0.199 448 D C 1.848 177.991 176.300 -0.261 0.000 0.984 448 D CA 1.733 55.562 54.000 -0.285 0.000 0.834 448 D CB -0.096 40.370 40.800 -0.556 0.000 0.955 448 D HN 0.380 nan 8.370 nan 0.000 0.465 449 Y N -0.689 119.658 120.300 0.079 0.000 2.507 449 Y HA 0.303 4.860 4.550 0.010 0.000 0.263 449 Y C 2.069 178.017 175.900 0.079 0.000 1.093 449 Y CA -0.083 58.071 58.100 0.091 0.000 1.285 449 Y CB 0.406 38.924 38.460 0.098 0.000 1.115 449 Y HN -0.076 nan 8.280 nan 0.000 0.533 450 I N -2.314 118.321 120.570 0.108 0.000 3.534 450 I HA -0.046 4.130 4.170 0.010 0.000 0.251 450 I C 1.805 177.852 176.117 -0.117 0.000 1.136 450 I CA 0.280 61.552 61.300 -0.046 0.000 1.475 450 I CB -0.309 37.581 38.000 -0.183 0.000 1.526 450 I HN -0.253 nan 8.210 nan 0.000 0.454 451 V N 0.983 120.697 119.914 -0.333 0.000 2.295 451 V HA -0.325 3.801 4.120 0.010 0.000 0.246 451 V C 2.496 178.657 176.094 0.112 0.000 1.049 451 V CA 2.554 64.745 62.300 -0.182 0.000 1.024 451 V CB -0.994 30.589 31.823 -0.400 0.000 0.648 451 V HN 0.471 nan 8.190 nan 0.000 0.447 452 H N 1.065 120.140 119.070 0.008 0.000 2.326 452 H HA -0.071 4.491 4.556 0.010 0.000 0.301 452 H C -0.150 175.251 175.328 0.122 0.000 1.081 452 H CA 2.034 58.129 56.048 0.079 0.000 1.334 452 H CB -1.148 28.627 29.762 0.021 0.000 1.385 452 H HN 0.327 nan 8.280 nan 0.000 0.504 453 P HA -0.151 nan 4.420 nan 0.000 0.216 453 P C 1.582 178.899 177.300 0.028 0.000 1.150 453 P CA 1.049 64.188 63.100 0.065 0.000 0.837 453 P CB -0.018 31.779 31.700 0.162 0.000 0.786 454 L N -1.646 119.614 121.223 0.062 0.000 1.988 454 L HA -0.031 4.315 4.340 0.010 0.000 0.207 454 L C 2.020 178.845 176.870 -0.075 0.000 1.071 454 L CA 1.773 56.609 54.840 -0.006 0.000 0.744 454 L CB -1.486 40.554 42.059 -0.033 0.000 0.893 454 L HN -0.059 nan 8.230 nan 0.000 0.433 455 W N 0.390 121.659 121.300 -0.052 0.000 2.421 455 W HA -0.138 4.528 4.660 0.010 0.000 0.270 455 W C 2.608 179.103 176.519 -0.041 0.000 1.233 455 W CA 1.374 58.704 57.345 -0.024 0.000 1.226 455 W CB -0.108 29.305 29.460 -0.078 0.000 1.121 455 W HN 0.346 nan 8.180 nan 0.000 0.579 456 E N -0.363 119.837 120.200 -0.000 0.000 2.072 456 E HA -0.179 4.177 4.350 0.010 0.000 0.191 456 E C 1.799 178.402 176.600 0.005 0.000 0.985 456 E CA 1.856 58.199 56.400 -0.095 0.000 0.801 456 E CB -0.110 29.423 29.700 -0.278 0.000 0.750 456 E HN 0.087 nan 8.360 nan 0.000 0.452 457 T N 0.665 115.229 114.554 0.017 0.000 2.857 457 T HA -0.141 4.215 4.350 0.010 0.000 0.266 457 T C 1.211 175.937 174.700 0.043 0.000 1.048 457 T CA 0.930 63.041 62.100 0.019 0.000 1.139 457 T CB -0.371 68.506 68.868 0.014 0.000 0.874 457 T HN 0.433 nan 8.240 nan 0.000 0.455 458 W N 2.179 123.412 121.300 -0.111 0.000 2.388 458 W HA -0.055 4.611 4.660 0.010 0.000 0.294 458 W C 2.375 178.870 176.519 -0.040 0.000 1.212 458 W CA 1.074 58.345 57.345 -0.123 0.000 1.271 458 W CB -0.434 28.855 29.460 -0.285 0.000 1.126 458 W HN 0.289 nan 8.180 nan 0.000 0.535 459 A N 0.616 123.514 122.820 0.130 0.000 1.933 459 A HA -0.264 4.062 4.320 0.010 0.000 0.218 459 A C 1.605 179.135 177.584 -0.090 0.000 1.175 459 A CA 2.286 54.346 52.037 0.038 0.000 0.628 459 A CB -1.135 17.926 19.000 0.102 0.000 0.814 459 A HN 0.307 nan 8.150 nan 0.000 0.444 460 D N -0.822 119.530 120.400 -0.080 0.000 2.097 460 D HA -0.127 4.519 4.640 0.010 0.000 0.195 460 D C 1.819 178.022 176.300 -0.161 0.000 0.989 460 D CA 1.248 55.192 54.000 -0.094 0.000 0.827 460 D CB -0.145 40.616 40.800 -0.064 0.000 0.966 460 D HN 0.300 nan 8.370 nan 0.000 0.456 461 L N 0.256 121.332 121.223 -0.246 0.000 1.994 461 L HA -0.094 4.252 4.340 0.010 0.000 0.208 461 L C 1.929 178.572 176.870 -0.377 0.000 1.071 461 L CA 1.405 56.048 54.840 -0.327 0.000 0.745 461 L CB -0.468 41.318 42.059 -0.454 0.000 0.892 461 L HN 0.145 nan 8.230 nan 0.000 0.431 462 V N -1.706 117.896 119.914 -0.520 0.000 3.499 462 V HA 0.089 4.215 4.120 0.010 0.000 0.308 462 V C 0.984 176.946 176.094 -0.221 0.000 1.319 462 V CA -0.230 61.827 62.300 -0.404 0.000 1.194 462 V CB -1.530 29.984 31.823 -0.515 0.000 1.072 462 V HN 0.562 nan 8.190 nan 0.000 0.426 463 Q N 3.111 122.804 119.800 -0.179 0.000 2.368 463 Q HA -0.007 4.339 4.340 0.010 0.000 0.331 463 Q C -1.481 174.467 176.000 -0.087 0.000 1.086 463 Q CA 0.060 55.799 55.803 -0.107 0.000 1.031 463 Q CB 0.916 29.600 28.738 -0.090 0.000 1.125 463 Q HN 0.514 nan 8.270 nan 0.000 0.389 464 P HA 0.129 nan 4.420 nan 0.000 0.266 464 P C -0.619 176.655 177.300 -0.043 0.000 1.561 464 P CA -0.177 62.895 63.100 -0.048 0.000 1.089 464 P CB 0.505 32.183 31.700 -0.035 0.000 1.534 465 D N 1.284 121.653 120.400 -0.053 0.000 2.218 465 D HA -0.098 4.548 4.640 0.010 0.000 0.204 465 D C 1.553 177.837 176.300 -0.027 0.000 0.976 465 D CA 1.175 55.152 54.000 -0.039 0.000 0.853 465 D CB -0.101 40.676 40.800 -0.037 0.000 0.939 465 D HN 0.265 nan 8.370 nan 0.000 0.481 466 A N 0.284 123.104 122.820 -0.000 0.000 2.387 466 A HA 0.047 4.373 4.320 0.010 0.000 0.234 466 A C 1.838 179.415 177.584 -0.012 0.000 1.253 466 A CA -0.073 51.982 52.037 0.030 0.000 0.894 466 A CB 0.215 19.361 19.000 0.244 0.000 0.963 466 A HN -0.076 nan 8.150 nan 0.000 0.508 467 Q N 1.075 120.863 119.800 -0.021 0.000 2.135 467 Q HA -0.196 4.150 4.340 0.010 0.000 0.204 467 Q C 0.973 176.949 176.000 -0.039 0.000 0.981 467 Q CA 2.318 58.111 55.803 -0.018 0.000 0.856 467 Q CB -0.234 28.496 28.738 -0.014 0.000 0.902 467 Q HN 0.604 nan 8.270 nan 0.000 0.425 468 D N -0.512 119.848 120.400 -0.068 0.000 2.097 468 D HA -0.118 4.528 4.640 0.010 0.000 0.195 468 D C 1.845 178.073 176.300 -0.120 0.000 0.989 468 D CA 1.177 55.130 54.000 -0.078 0.000 0.827 468 D CB -0.197 40.552 40.800 -0.084 0.000 0.966 468 D HN 0.343 nan 8.370 nan 0.000 0.456 469 I N 0.221 120.657 120.570 -0.223 0.000 2.226 469 I HA -0.240 3.936 4.170 0.010 0.000 0.245 469 I C 2.256 178.237 176.117 -0.226 0.000 1.100 469 I CA 0.467 61.562 61.300 -0.342 0.000 1.374 469 I CB -0.070 37.543 38.000 -0.646 0.000 1.057 469 I HN 0.004 nan 8.210 nan 0.000 0.413 470 L N 0.621 121.774 121.223 -0.118 0.000 2.083 470 L HA -0.254 4.093 4.340 0.010 0.000 0.209 470 L C 1.968 178.845 176.870 0.012 0.000 1.083 470 L CA 1.962 56.791 54.840 -0.019 0.000 0.752 470 L CB -0.734 41.349 42.059 0.041 0.000 0.899 470 L HN 0.222 nan 8.230 nan 0.000 0.433 471 D N -1.585 118.811 120.400 -0.007 0.000 2.123 471 D HA -0.128 4.518 4.640 0.010 0.000 0.200 471 D C 2.029 178.335 176.300 0.010 0.000 0.976 471 D CA 1.733 55.740 54.000 0.012 0.000 0.831 471 D CB -0.175 40.629 40.800 0.005 0.000 0.974 471 D HN 0.315 nan 8.370 nan 0.000 0.469 472 T N 1.655 116.201 114.554 -0.013 0.000 2.788 472 T HA -0.148 4.208 4.350 0.010 0.000 0.268 472 T C 1.945 176.648 174.700 0.006 0.000 1.044 472 T CA 0.527 62.628 62.100 0.002 0.000 1.139 472 T CB -0.300 68.567 68.868 -0.001 0.000 0.867 472 T HN 0.028 nan 8.240 nan 0.000 0.454 473 L N 1.448 122.649 121.223 -0.036 0.000 2.017 473 L HA -0.063 4.283 4.340 0.010 0.000 0.208 473 L C 2.237 179.137 176.870 0.050 0.000 1.073 473 L CA 1.849 56.670 54.840 -0.031 0.000 0.745 473 L CB -0.614 41.407 42.059 -0.063 0.000 0.894 473 L HN 0.237 nan 8.230 nan 0.000 0.432 474 E N -0.703 119.531 120.200 0.057 0.000 2.150 474 E HA -0.187 4.169 4.350 0.010 0.000 0.193 474 E C 1.718 178.364 176.600 0.076 0.000 0.985 474 E CA 1.111 57.539 56.400 0.046 0.000 0.814 474 E CB -0.079 29.639 29.700 0.030 0.000 0.752 474 E HN 0.568 nan 8.360 nan 0.000 0.466 475 D N 0.550 121.001 120.400 0.085 0.000 2.091 475 D HA -0.100 4.546 4.640 0.010 0.000 0.199 475 D C 1.629 178.044 176.300 0.192 0.000 0.980 475 D CA 0.717 54.785 54.000 0.113 0.000 0.831 475 D CB -0.353 40.497 40.800 0.084 0.000 0.987 475 D HN 0.072 nan 8.370 nan 0.000 0.460 476 N N 1.013 119.839 118.700 0.210 0.000 2.205 476 N HA -0.163 4.583 4.740 0.010 0.000 0.186 476 N C 1.782 177.595 175.510 0.505 0.000 1.015 476 N CA 0.484 53.756 53.050 0.371 0.000 0.862 476 N CB -0.164 38.585 38.487 0.437 0.000 0.986 476 N HN 0.175 nan 8.380 nan 0.000 0.429 477 R N 1.483 122.183 120.500 0.335 0.000 2.070 477 R HA -0.010 4.336 4.340 0.010 0.000 0.233 477 R C 1.346 177.803 176.300 0.262 0.000 1.137 477 R CA 1.145 57.417 56.100 0.288 0.000 0.945 477 R CB -0.467 29.909 30.300 0.128 0.000 0.845 477 R HN 0.245 nan 8.270 nan 0.000 0.430 478 N N 0.097 118.911 118.700 0.191 0.000 2.149 478 N HA -0.212 4.534 4.740 0.010 0.000 0.188 478 N C 1.508 177.114 175.510 0.159 0.000 1.019 478 N CA 1.370 54.502 53.050 0.137 0.000 0.857 478 N CB -0.618 37.929 38.487 0.100 0.000 0.997 478 N HN 0.341 nan 8.380 nan 0.000 0.426 479 W N 1.349 122.680 121.300 0.051 0.000 2.332 479 W HA -0.215 4.452 4.660 0.011 0.000 0.321 479 W C 1.946 178.434 176.519 -0.051 0.000 1.219 479 W CA 1.386 58.717 57.345 -0.024 0.000 1.277 479 W CB -0.782 28.637 29.460 -0.068 0.000 1.161 479 W HN 0.025 nan 8.180 nan 0.000 0.476 480 Y N 0.679 121.142 120.300 0.271 0.000 2.274 480 Y HA -0.280 4.276 4.550 0.010 0.000 0.290 480 Y C 2.644 178.489 175.900 -0.090 0.000 1.145 480 Y CA 2.217 60.346 58.100 0.047 0.000 1.203 480 Y CB -1.100 37.499 38.460 0.233 0.000 0.984 480 Y HN 0.132 nan 8.280 nan 0.000 0.533 481 Q N 0.348 120.215 119.800 0.112 0.000 2.084 481 Q HA -0.169 4.178 4.340 0.010 0.000 0.202 481 Q C 2.362 178.326 176.000 -0.060 0.000 0.978 481 Q CA 2.325 58.150 55.803 0.037 0.000 0.844 481 Q CB -0.523 28.242 28.738 0.045 0.000 0.898 481 Q HN 0.397 nan 8.270 nan 0.000 0.426 482 S N -0.887 114.727 115.700 -0.144 0.000 2.428 482 S HA -0.056 4.420 4.470 0.010 0.000 0.230 482 S C 1.607 176.042 174.600 -0.275 0.000 1.014 482 S CA 0.944 59.026 58.200 -0.197 0.000 0.957 482 S CB -0.194 62.869 63.200 -0.229 0.000 0.784 482 S HN 0.371 nan 8.310 nan 0.000 0.499 483 M N 1.418 120.764 119.600 -0.422 0.000 2.682 483 M HA 0.368 4.854 4.480 0.010 0.000 0.235 483 M C 0.139 176.319 176.300 -0.201 0.000 1.114 483 M CA 0.060 55.099 55.300 -0.434 0.000 1.053 483 M CB -1.132 30.998 32.600 -0.784 0.000 1.599 483 M HN 0.345 nan 8.290 nan 0.000 0.520 484 I N 1.763 122.262 120.570 -0.117 0.000 2.533 484 I HA 0.069 4.246 4.170 0.010 0.000 0.284 484 I C -1.546 174.542 176.117 -0.047 0.000 1.109 484 I CA -1.504 59.769 61.300 -0.045 0.000 1.412 484 I CB 0.172 38.164 38.000 -0.013 0.000 1.396 484 I HN -0.003 nan 8.210 nan 0.000 0.543 485 P HA -0.025 nan 4.420 nan 0.000 0.278 485 P C -0.711 176.578 177.300 -0.017 0.000 1.270 485 P CA -0.225 62.861 63.100 -0.024 0.000 0.800 485 P CB 0.306 32.002 31.700 -0.007 0.000 1.142 486 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 486 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 486 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 486 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 486 Q HN 0.000 nan 8.270 nan 0.000 0.481