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 3kcf_1_D DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.188 176.117 0.119 0.000 1.063 171 I CA 0.000 61.382 61.300 0.136 0.000 1.566 171 I CB 0.000 38.146 38.000 0.244 0.000 1.214 172 S N 3.020 118.776 115.700 0.093 0.000 2.587 172 S HA 0.177 4.647 4.470 0.000 0.000 0.260 172 S C 0.148 174.781 174.600 0.057 0.000 1.353 172 S CA -0.382 57.857 58.200 0.064 0.000 0.995 172 S CB 0.487 63.718 63.200 0.051 0.000 0.912 172 S HN 0.476 nan 8.310 nan 0.000 0.568 173 E N 0.259 120.475 120.200 0.026 0.000 2.398 173 E HA 0.421 4.771 4.350 0.000 0.000 0.263 173 E C 1.282 177.886 176.600 0.005 0.000 1.046 173 E CA 0.998 57.399 56.400 0.002 0.000 0.908 173 E CB 0.084 29.779 29.700 -0.007 0.000 0.963 173 E HN 0.829 nan 8.360 nan 0.000 0.431 174 G N 2.313 111.104 108.800 -0.015 0.000 2.253 174 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 174 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 174 G C 0.495 175.409 174.900 0.024 0.000 0.998 174 G CA 0.314 45.410 45.100 -0.006 0.000 0.621 174 G HN 0.563 nan 8.290 nan 0.000 0.524 175 T N 2.449 117.043 114.554 0.065 0.000 2.888 175 T HA 0.480 4.830 4.350 0.000 0.000 0.301 175 T C 0.860 175.692 174.700 0.220 0.000 1.001 175 T CA 0.990 63.180 62.100 0.149 0.000 1.147 175 T CB 1.153 70.155 68.868 0.224 0.000 0.931 175 T HN 1.011 nan 8.240 nan 0.000 0.541 176 T N 1.035 115.727 114.554 0.229 0.000 2.950 176 T HA 0.463 4.813 4.350 0.000 0.000 0.288 176 T C 1.186 176.113 174.700 0.378 0.000 1.035 176 T CA -1.067 61.206 62.100 0.289 0.000 1.028 176 T CB 1.070 70.022 68.868 0.140 0.000 1.109 176 T HN 0.224 nan 8.240 nan 0.000 0.514 177 L N 0.950 122.417 121.223 0.408 0.000 2.046 177 L HA 0.051 4.391 4.340 0.000 0.000 0.208 177 L C 2.244 179.174 176.870 0.099 0.000 1.077 177 L CA 1.825 56.781 54.840 0.194 0.000 0.747 177 L CB -0.937 41.242 42.059 0.201 0.000 0.896 177 L HN 0.603 nan 8.230 nan 0.000 0.432 178 K N -0.210 120.258 120.400 0.113 0.000 2.103 178 K HA -0.158 4.162 4.320 0.000 0.000 0.207 178 K C 1.913 178.578 176.600 0.109 0.000 1.048 178 K CA 1.492 57.833 56.287 0.091 0.000 0.930 178 K CB -0.981 31.561 32.500 0.070 0.000 0.716 178 K HN 0.455 nan 8.250 nan 0.000 0.444 179 D N 0.686 121.149 120.400 0.106 0.000 2.144 179 D HA -0.064 4.576 4.640 0.000 0.000 0.200 179 D C 2.056 178.431 176.300 0.124 0.000 0.978 179 D CA 0.726 54.792 54.000 0.109 0.000 0.833 179 D CB 0.099 40.957 40.800 0.096 0.000 0.961 179 D HN 0.121 nan 8.370 nan 0.000 0.470 180 L N 0.649 121.918 121.223 0.077 0.000 2.056 180 L HA -0.097 4.243 4.340 0.000 0.000 0.207 180 L C 2.569 179.454 176.870 0.024 0.000 1.078 180 L CA 0.639 55.491 54.840 0.019 0.000 0.749 180 L CB -0.190 41.814 42.059 -0.092 0.000 0.901 180 L HN 0.008 nan 8.230 nan 0.000 0.433 181 I N -1.407 119.183 120.570 0.034 0.000 2.353 181 I HA -0.314 3.856 4.170 0.000 0.000 0.248 181 I C 2.493 178.645 176.117 0.059 0.000 1.119 181 I CA 1.179 62.498 61.300 0.031 0.000 1.417 181 I CB -0.261 37.757 38.000 0.030 0.000 1.078 181 I HN 0.225 nan 8.210 nan 0.000 0.421 182 Y N 2.032 122.334 120.300 0.004 0.000 2.274 182 Y HA -0.276 4.274 4.550 0.000 0.000 0.290 182 Y C 1.899 177.804 175.900 0.009 0.000 1.145 182 Y CA 1.747 59.852 58.100 0.009 0.000 1.203 182 Y CB -0.110 38.358 38.460 0.013 0.000 0.984 182 Y HN 0.202 nan 8.280 nan 0.000 0.533 183 D N -0.469 119.976 120.400 0.074 0.000 2.240 183 D HA -0.107 4.533 4.640 0.000 0.000 0.206 183 D C 2.135 178.408 176.300 -0.045 0.000 0.963 183 D CA 1.009 55.013 54.000 0.008 0.000 0.863 183 D CB -0.375 40.474 40.800 0.082 0.000 0.973 183 D HN 0.466 nan 8.370 nan 0.000 0.501 184 M N 0.295 119.879 119.600 -0.026 0.000 2.213 184 M HA -0.146 4.334 4.480 0.000 0.000 0.263 184 M C 1.399 177.670 176.300 -0.048 0.000 1.062 184 M CA 1.202 56.488 55.300 -0.022 0.000 1.105 184 M CB 0.065 32.661 32.600 -0.007 0.000 1.385 184 M HN -0.118 nan 8.290 nan 0.000 0.417 185 T N -0.279 114.216 114.554 -0.099 0.000 2.824 185 T HA -0.081 4.269 4.350 0.000 0.000 0.238 185 T C 1.495 176.095 174.700 -0.166 0.000 1.067 185 T CA 1.877 63.901 62.100 -0.128 0.000 1.286 185 T CB -0.782 67.984 68.868 -0.171 0.000 0.980 185 T HN 0.575 nan 8.240 nan 0.000 0.414 186 T N 2.014 116.384 114.554 -0.305 0.000 3.440 186 T HA -0.054 4.296 4.350 0.000 0.000 0.260 186 T C 1.817 176.425 174.700 -0.153 0.000 1.188 186 T CA 0.920 62.858 62.100 -0.271 0.000 1.020 186 T CB -1.071 67.516 68.868 -0.468 0.000 0.963 186 T HN 0.401 nan 8.240 nan 0.000 0.556 187 S N 0.841 116.475 115.700 -0.109 0.000 2.461 187 S HA -0.024 4.446 4.470 0.000 0.000 0.249 187 S C 2.066 176.646 174.600 -0.033 0.000 1.012 187 S CA 0.852 59.021 58.200 -0.053 0.000 0.982 187 S CB -1.381 61.799 63.200 -0.033 0.000 0.764 187 S HN 1.677 nan 8.310 nan 0.000 0.506 188 G N 0.273 109.050 108.800 -0.038 0.000 2.147 188 G HA2 -0.126 3.834 3.960 0.000 0.000 0.244 188 G HA3 -0.126 3.834 3.960 0.000 0.000 0.244 188 G C 0.071 174.962 174.900 -0.014 0.000 1.005 188 G CA 0.336 45.423 45.100 -0.021 0.000 0.713 188 G HN 2.031 nan 8.290 nan 0.000 0.515 189 S N -2.196 113.494 115.700 -0.016 0.000 2.365 189 S HA 0.512 4.982 4.470 0.000 0.000 0.319 189 S C 0.189 174.784 174.600 -0.008 0.000 0.851 189 S CA 0.462 58.657 58.200 -0.009 0.000 0.875 189 S CB 0.559 63.755 63.200 -0.006 0.000 1.190 189 S HN 1.953 nan 8.310 nan 0.000 0.448 190 G N 2.810 111.608 108.800 -0.003 0.000 2.279 190 G HA2 0.384 4.344 3.960 0.000 0.000 0.285 190 G HA3 0.384 4.344 3.960 0.000 0.000 0.285 190 G C 0.416 175.318 174.900 0.002 0.000 0.910 190 G CA 0.667 45.769 45.100 0.003 0.000 1.477 190 G HN 1.765 nan 8.290 nan 0.000 0.385 191 S N 1.195 116.896 115.700 0.002 0.000 2.819 191 S HA 0.936 5.406 4.470 0.000 0.000 0.299 191 S C -0.040 174.570 174.600 0.016 0.000 1.192 191 S CA -0.335 57.867 58.200 0.004 0.000 0.847 191 S CB 1.875 65.076 63.200 0.000 0.000 1.224 191 S HN 1.300 nan 8.310 nan 0.000 0.537 192 G N -0.511 108.302 108.800 0.023 0.000 2.766 192 G HA2 0.614 4.574 3.960 0.000 0.000 0.288 192 G HA3 0.614 4.574 3.960 0.000 0.000 0.288 192 G C -1.216 173.711 174.900 0.045 0.000 1.408 192 G CA -1.229 43.902 45.100 0.051 0.000 0.852 192 G HN 0.799 nan 8.290 nan 0.000 0.487 193 L N 1.006 122.261 121.223 0.054 0.000 2.485 193 L HA 0.197 4.537 4.340 0.000 0.000 0.275 193 L C -1.883 175.010 176.870 0.039 0.000 1.207 193 L CA -1.111 53.745 54.840 0.027 0.000 0.855 193 L CB 0.299 42.354 42.059 -0.007 0.000 1.114 193 L HN 0.219 nan 8.230 nan 0.000 0.485 194 P HA -0.027 nan 4.420 nan 0.000 0.269 194 P C 0.855 178.175 177.300 0.034 0.000 1.215 194 P CA -0.457 62.659 63.100 0.026 0.000 0.780 194 P CB 0.579 32.290 31.700 0.018 0.000 0.898 195 L N 1.723 122.971 121.223 0.040 0.000 1.997 195 L HA -0.219 4.121 4.340 0.000 0.000 0.216 195 L C 2.074 178.967 176.870 0.039 0.000 1.074 195 L CA 2.099 56.970 54.840 0.051 0.000 0.763 195 L CB -1.137 40.951 42.059 0.048 0.000 0.890 195 L HN 0.453 nan 8.230 nan 0.000 0.434 196 L N -1.042 120.198 121.223 0.028 0.000 2.042 196 L HA -0.218 4.122 4.340 0.000 0.000 0.210 196 L C 2.444 179.324 176.870 0.016 0.000 1.076 196 L CA 1.226 56.079 54.840 0.022 0.000 0.749 196 L CB -0.306 41.765 42.059 0.021 0.000 0.893 196 L HN -0.002 nan 8.230 nan 0.000 0.432 197 V N -1.075 118.844 119.914 0.008 0.000 2.358 197 V HA -0.312 3.808 4.120 0.000 0.000 0.246 197 V C 2.416 178.483 176.094 -0.044 0.000 1.047 197 V CA 1.758 64.050 62.300 -0.015 0.000 1.035 197 V CB -0.640 31.169 31.823 -0.024 0.000 0.658 197 V HN 0.513 nan 8.190 nan 0.000 0.452 198 Q N -0.127 119.658 119.800 -0.024 0.000 2.030 198 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 198 Q C 2.451 178.442 176.000 -0.016 0.000 0.986 198 Q CA 2.226 58.010 55.803 -0.032 0.000 0.843 198 Q CB -0.312 28.448 28.738 0.037 0.000 0.904 198 Q HN 0.536 nan 8.270 nan 0.000 0.420 199 R N 0.356 120.864 120.500 0.013 0.000 2.096 199 R HA -0.147 4.193 4.340 0.000 0.000 0.240 199 R C 2.138 178.438 176.300 0.001 0.000 1.139 199 R CA 2.264 58.368 56.100 0.007 0.000 0.952 199 R CB -0.668 29.638 30.300 0.011 0.000 0.854 199 R HN 0.148 nan 8.270 nan 0.000 0.436 200 T N 0.825 115.388 114.554 0.014 0.000 2.788 200 T HA -0.084 4.266 4.350 0.000 0.000 0.268 200 T C 1.792 176.548 174.700 0.094 0.000 1.044 200 T CA 1.644 63.775 62.100 0.052 0.000 1.139 200 T CB -0.177 68.733 68.868 0.070 0.000 0.867 200 T HN 0.202 nan 8.240 nan 0.000 0.454 201 I N 1.192 121.761 120.570 -0.001 0.000 2.202 201 I HA -0.153 4.017 4.170 0.000 0.000 0.242 201 I C 2.968 179.121 176.117 0.060 0.000 1.091 201 I CA 1.031 62.272 61.300 -0.099 0.000 1.368 201 I CB -0.614 37.119 38.000 -0.445 0.000 1.058 201 I HN 0.195 nan 8.210 nan 0.000 0.410 202 A N 1.332 124.177 122.820 0.041 0.000 1.849 202 A HA -0.212 4.108 4.320 0.000 0.000 0.217 202 A C 2.184 179.808 177.584 0.067 0.000 1.202 202 A CA 1.555 53.664 52.037 0.119 0.000 0.629 202 A CB -0.611 18.418 19.000 0.048 0.000 0.834 202 A HN 0.297 nan 8.150 nan 0.000 0.447 203 R N -0.556 119.921 120.500 -0.039 0.000 2.357 203 R HA -0.031 4.309 4.340 0.000 0.000 0.202 203 R C 0.919 177.244 176.300 0.041 0.000 1.047 203 R CA 1.266 57.319 56.100 -0.079 0.000 1.034 203 R CB -1.024 29.227 30.300 -0.082 0.000 0.875 203 R HN 0.522 nan 8.270 nan 0.000 0.473 204 T N -0.195 114.453 114.554 0.157 0.000 3.043 204 T HA 0.325 4.675 4.350 0.000 0.000 0.272 204 T C 0.699 175.545 174.700 0.244 0.000 0.990 204 T CA -0.299 61.915 62.100 0.190 0.000 0.897 204 T CB 0.286 69.294 68.868 0.233 0.000 1.111 204 T HN -0.043 nan 8.240 nan 0.000 0.529 205 I N 1.663 122.430 120.570 0.330 0.000 3.060 205 I HA 0.176 4.346 4.170 0.000 0.000 0.285 205 I C -0.210 176.015 176.117 0.181 0.000 1.190 205 I CA -0.207 61.282 61.300 0.314 0.000 1.363 205 I CB 1.092 39.287 38.000 0.326 0.000 1.396 205 I HN -0.148 nan 8.210 nan 0.000 0.607 206 V N 6.241 126.220 119.914 0.109 0.000 2.325 206 V HA 0.261 4.381 4.120 0.000 0.000 0.280 206 V C 0.110 176.228 176.094 0.040 0.000 1.016 206 V CA -0.657 61.679 62.300 0.060 0.000 0.818 206 V CB 1.064 32.900 31.823 0.022 0.000 1.019 206 V HN 0.415 nan 8.190 nan 0.000 0.434 207 L N 4.437 125.671 121.223 0.018 0.000 2.540 207 L HA 0.092 4.432 4.340 0.000 0.000 0.276 207 L C 1.339 178.268 176.870 0.098 0.000 1.212 207 L CA 0.146 54.988 54.840 0.003 0.000 0.893 207 L CB 0.481 42.426 42.059 -0.190 0.000 1.138 207 L HN 0.678 nan 8.230 nan 0.000 0.491 208 Q N 2.487 122.376 119.800 0.147 0.000 2.123 208 Q HA 0.086 4.426 4.340 0.000 0.000 0.193 208 Q C -0.171 175.965 176.000 0.225 0.000 0.981 208 Q CA 0.915 56.793 55.803 0.126 0.000 0.833 208 Q CB 0.344 29.110 28.738 0.046 0.000 0.914 208 Q HN 0.809 nan 8.270 nan 0.000 0.484 209 E N -1.651 118.714 120.200 0.276 0.000 2.403 209 E HA 0.251 4.601 4.350 0.000 0.000 0.280 209 E C -1.214 175.206 176.600 -0.301 0.000 1.101 209 E CA -0.442 56.023 56.400 0.108 0.000 0.856 209 E CB 0.424 30.108 29.700 -0.026 0.000 1.303 209 E HN -0.031 nan 8.360 nan 0.000 0.441 210 S N 0.605 115.617 115.700 -1.146 0.000 2.546 210 S HA 0.226 4.696 4.470 0.000 0.000 0.290 210 S C 0.830 175.121 174.600 -0.514 0.000 1.290 210 S CA -0.058 57.371 58.200 -1.285 0.000 1.069 210 S CB -0.254 62.177 63.200 -1.280 0.000 0.846 210 S HN 0.755 nan 8.310 nan 0.000 0.495 211 I N 2.121 122.488 120.570 -0.338 0.000 3.947 211 I HA 0.647 4.817 4.170 0.000 0.000 0.327 211 I C 0.400 176.455 176.117 -0.104 0.000 1.519 211 I CA -0.490 60.731 61.300 -0.133 0.000 1.122 211 I CB 0.046 38.050 38.000 0.007 0.000 1.146 211 I HN 0.731 nan 8.210 nan 0.000 0.442 212 G N 1.621 110.321 108.800 -0.166 0.000 2.226 212 G HA2 0.106 4.066 3.960 0.000 0.000 0.257 212 G HA3 0.106 4.066 3.960 0.000 0.000 0.257 212 G C -1.771 173.058 174.900 -0.119 0.000 1.732 212 G CA -0.870 44.163 45.100 -0.111 0.000 0.914 212 G HN 0.252 nan 8.290 nan 0.000 0.742 213 K N 0.128 120.466 120.400 -0.104 0.000 2.267 213 K HA 0.909 5.229 4.320 0.000 0.000 0.236 213 K C 0.639 177.187 176.600 -0.088 0.000 1.030 213 K CA 0.151 56.386 56.287 -0.086 0.000 0.930 213 K CB 1.820 34.275 32.500 -0.074 0.000 1.182 213 K HN 1.397 nan 8.250 nan 0.000 0.474 214 G N -0.225 108.521 108.800 -0.090 0.000 2.428 214 G HA2 0.116 4.076 3.960 0.000 0.000 0.304 214 G HA3 0.116 4.076 3.960 0.000 0.000 0.304 214 G C -0.405 174.386 174.900 -0.183 0.000 1.303 214 G CA -0.724 44.300 45.100 -0.127 0.000 0.825 214 G HN 0.623 nan 8.290 nan 0.000 0.484 215 R N -0.657 119.651 120.500 -0.320 0.000 2.206 215 R HA -0.205 4.135 4.340 0.000 0.000 0.240 215 R C 0.223 176.180 176.300 -0.572 0.000 1.117 215 R CA 2.126 57.841 56.100 -0.642 0.000 0.915 215 R CB -0.675 28.891 30.300 -1.223 0.000 0.888 215 R HN 0.356 nan 8.270 nan 0.000 0.432 216 F N -0.024 119.953 119.950 0.047 0.000 2.460 216 F HA 0.588 5.115 4.527 0.000 0.000 0.341 216 F C 0.905 176.627 175.800 -0.129 0.000 1.130 216 F CA -0.280 57.764 58.000 0.072 0.000 0.962 216 F CB 1.785 40.946 39.000 0.268 0.000 1.171 216 F HN 0.522 nan 8.300 nan 0.000 0.436 217 G N 2.156 110.992 108.800 0.059 0.000 2.584 217 G HA2 -0.093 3.867 3.960 0.000 0.000 0.229 217 G HA3 -0.093 3.867 3.960 0.000 0.000 0.229 217 G C -1.143 173.729 174.900 -0.046 0.000 1.320 217 G CA -0.232 44.830 45.100 -0.064 0.000 0.891 217 G HN 0.935 nan 8.290 nan 0.000 0.573 218 E N -1.780 118.404 120.200 -0.026 0.000 2.356 218 E HA 0.580 4.931 4.350 0.000 0.000 0.275 218 E C -0.916 175.737 176.600 0.088 0.000 0.904 218 E CA -0.858 55.562 56.400 0.034 0.000 0.757 218 E CB 2.282 32.066 29.700 0.141 0.000 1.232 218 E HN 0.641 nan 8.360 nan 0.000 0.442 219 V N 3.236 123.166 119.914 0.026 0.000 2.532 219 V HA 0.498 4.618 4.120 0.000 0.000 0.295 219 V C -0.955 175.187 176.094 0.080 0.000 1.041 219 V CA -0.302 62.046 62.300 0.081 0.000 0.926 219 V CB 0.926 32.769 31.823 0.032 0.000 0.992 219 V HN 0.608 nan 8.190 nan 0.000 0.457 220 W N 2.493 123.736 121.300 -0.096 0.000 2.950 220 W HA 0.659 5.319 4.660 0.000 0.000 0.340 220 W C -0.067 176.416 176.519 -0.060 0.000 1.139 220 W CA -0.893 56.400 57.345 -0.087 0.000 1.188 220 W CB 1.478 30.843 29.460 -0.157 0.000 1.426 220 W HN 0.369 nan 8.180 nan 0.000 0.531 221 R N 1.325 121.944 120.500 0.198 0.000 2.297 221 R HA 0.716 5.056 4.340 0.000 0.000 0.308 221 R C 0.000 176.315 176.300 0.024 0.000 1.029 221 R CA -0.127 55.999 56.100 0.044 0.000 0.929 221 R CB 0.450 30.731 30.300 -0.031 0.000 1.046 221 R HN 0.711 nan 8.270 nan 0.000 0.461 222 G N 2.700 111.465 108.800 -0.058 0.000 2.642 222 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 222 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 222 G C -1.491 173.382 174.900 -0.044 0.000 1.341 222 G CA -0.744 44.340 45.100 -0.027 0.000 0.916 222 G HN 0.481 nan 8.290 nan 0.000 0.474 223 K N -0.549 119.854 120.400 0.005 0.000 2.318 223 K HA 0.422 4.743 4.320 0.000 0.000 0.249 223 K C -1.861 174.810 176.600 0.119 0.000 0.942 223 K CA -0.686 55.615 56.287 0.023 0.000 0.808 223 K CB 2.999 35.485 32.500 -0.023 0.000 1.189 223 K HN 0.465 nan 8.250 nan 0.000 0.428 224 W N 3.627 124.908 121.300 -0.031 0.000 2.393 224 W HA 0.282 4.942 4.660 0.000 0.000 0.315 224 W C -0.351 176.160 176.519 -0.014 0.000 1.009 224 W CA -0.526 56.812 57.345 -0.012 0.000 1.313 224 W CB 0.653 30.109 29.460 -0.008 0.000 1.269 224 W HN 0.668 nan 8.180 nan 0.000 0.420 225 R N 4.537 124.656 120.500 -0.634 0.000 3.405 225 R HA -0.246 4.094 4.340 0.000 0.000 0.258 225 R C 1.068 177.219 176.300 -0.249 0.000 1.030 225 R CA 1.333 57.092 56.100 -0.569 0.000 0.691 225 R CB -1.602 28.130 30.300 -0.947 0.000 1.093 225 R HN 1.244 nan 8.270 nan 0.000 0.448 226 G N -0.616 108.100 108.800 -0.140 0.000 2.490 226 G HA2 -0.333 3.627 3.960 0.000 0.000 0.214 226 G HA3 -0.333 3.627 3.960 0.000 0.000 0.214 226 G C -0.018 174.868 174.900 -0.024 0.000 1.151 226 G CA 0.216 45.274 45.100 -0.070 0.000 0.684 226 G HN 0.452 nan 8.290 nan 0.000 0.518 227 E N 2.193 122.408 120.200 0.025 0.000 2.360 227 E HA 0.439 4.790 4.350 0.000 0.000 0.269 227 E C 0.163 176.777 176.600 0.023 0.000 1.022 227 E CA -0.113 56.314 56.400 0.046 0.000 0.887 227 E CB 0.734 30.496 29.700 0.104 0.000 0.990 227 E HN 0.584 nan 8.360 nan 0.000 0.426 228 E N 1.215 121.382 120.200 -0.055 0.000 2.415 228 E HA 0.215 4.566 4.350 0.000 0.000 0.262 228 E C -0.698 175.844 176.600 -0.097 0.000 1.038 228 E CA 0.036 56.319 56.400 -0.196 0.000 0.921 228 E CB 1.168 30.598 29.700 -0.450 0.000 0.950 228 E HN 0.067 nan 8.360 nan 0.000 0.438 229 V N 0.746 120.584 119.914 -0.128 0.000 3.204 229 V HA 0.597 4.717 4.120 0.000 0.000 0.298 229 V C -1.555 174.550 176.094 0.018 0.000 1.328 229 V CA -0.565 61.731 62.300 -0.007 0.000 1.035 229 V CB 2.244 34.075 31.823 0.013 0.000 1.095 229 V HN 0.771 nan 8.190 nan 0.000 0.442 230 A N 2.759 125.629 122.820 0.083 0.000 2.337 230 A HA 0.910 5.230 4.320 0.000 0.000 0.329 230 A C -0.913 176.692 177.584 0.035 0.000 1.146 230 A CA -0.245 51.862 52.037 0.118 0.000 0.800 230 A CB 1.725 20.837 19.000 0.188 0.000 1.220 230 A HN 1.789 nan 8.150 nan 0.000 0.472 231 V N 1.301 121.220 119.914 0.007 0.000 2.638 231 V HA 0.697 4.818 4.120 0.000 0.000 0.306 231 V C -0.680 175.367 176.094 -0.077 0.000 1.052 231 V CA -0.712 61.533 62.300 -0.092 0.000 0.885 231 V CB 1.598 33.221 31.823 -0.333 0.000 0.999 231 V HN 0.911 nan 8.190 nan 0.000 0.424 232 K N 6.669 127.062 120.400 -0.012 0.000 2.268 232 K HA 0.583 4.903 4.320 0.000 0.000 0.276 232 K C -0.791 175.775 176.600 -0.057 0.000 1.080 232 K CA -0.527 55.743 56.287 -0.028 0.000 0.910 232 K CB 0.753 33.273 32.500 0.034 0.000 1.163 232 K HN 0.833 nan 8.250 nan 0.000 0.465 233 I N 5.768 126.247 120.570 -0.153 0.000 2.312 233 I HA 0.195 4.365 4.170 0.000 0.000 0.291 233 I C -0.438 175.701 176.117 0.037 0.000 1.031 233 I CA -0.663 60.595 61.300 -0.071 0.000 1.293 233 I CB 0.365 38.232 38.000 -0.222 0.000 1.403 233 I HN 0.433 nan 8.210 nan 0.000 0.484 234 F N 3.653 123.714 119.950 0.185 0.000 2.379 234 F HA 0.267 4.794 4.527 0.000 0.000 0.332 234 F C 0.996 176.878 175.800 0.136 0.000 1.096 234 F CA -0.580 57.532 58.000 0.186 0.000 1.105 234 F CB 1.227 40.349 39.000 0.203 0.000 1.189 234 F HN 0.407 nan 8.300 nan 0.000 0.515 235 S N 0.349 116.227 115.700 0.296 0.000 2.565 235 S HA 0.089 4.559 4.470 0.000 0.000 0.276 235 S C 1.266 175.964 174.600 0.162 0.000 1.326 235 S CA -0.251 58.058 58.200 0.182 0.000 1.045 235 S CB 1.406 64.689 63.200 0.138 0.000 0.918 235 S HN 0.785 nan 8.310 nan 0.000 0.505 236 S N 2.487 118.227 115.700 0.067 0.000 2.390 236 S HA -0.314 4.156 4.470 0.000 0.000 0.234 236 S C 1.954 176.578 174.600 0.040 0.000 1.063 236 S CA 2.031 60.239 58.200 0.013 0.000 1.108 236 S CB -0.518 62.638 63.200 -0.075 0.000 0.975 236 S HN 0.801 nan 8.310 nan 0.000 0.442 237 R N 1.321 121.848 120.500 0.045 0.000 2.249 237 R HA -0.062 4.278 4.340 0.000 0.000 0.230 237 R C 1.455 177.830 176.300 0.125 0.000 1.121 237 R CA 1.495 57.634 56.100 0.066 0.000 0.997 237 R CB -0.145 30.187 30.300 0.054 0.000 0.867 237 R HN 0.762 nan 8.270 nan 0.000 0.465 238 E N 0.495 120.813 120.200 0.198 0.000 2.336 238 E HA -0.038 4.312 4.350 0.000 0.000 0.214 238 E C 0.332 177.057 176.600 0.207 0.000 1.144 238 E CA -0.094 56.467 56.400 0.267 0.000 1.294 238 E CB 0.209 30.185 29.700 0.460 0.000 1.263 238 E HN 0.487 nan 8.360 nan 0.000 0.439 239 E N 1.476 121.755 120.200 0.133 0.000 2.153 239 E HA -0.212 4.138 4.350 0.000 0.000 0.194 239 E C 1.828 178.528 176.600 0.166 0.000 0.988 239 E CA 0.328 56.807 56.400 0.133 0.000 0.811 239 E CB -0.193 29.562 29.700 0.092 0.000 0.746 239 E HN 0.228 nan 8.360 nan 0.000 0.466 240 R N 0.703 121.264 120.500 0.101 0.000 2.091 240 R HA -0.109 4.231 4.340 0.000 0.000 0.238 240 R C 2.649 178.961 176.300 0.020 0.000 1.136 240 R CA 1.553 57.704 56.100 0.085 0.000 0.959 240 R CB -0.342 29.994 30.300 0.059 0.000 0.856 240 R HN 0.173 nan 8.270 nan 0.000 0.437 241 S N -0.026 115.618 115.700 -0.093 0.000 2.348 241 S HA -0.194 4.276 4.470 0.000 0.000 0.221 241 S C 1.566 176.022 174.600 -0.239 0.000 1.033 241 S CA 1.283 59.312 58.200 -0.285 0.000 1.010 241 S CB -0.345 62.468 63.200 -0.645 0.000 0.891 241 S HN 0.538 nan 8.310 nan 0.000 0.442 242 W N 1.415 122.354 121.300 -0.601 0.000 2.317 242 W HA -0.223 4.437 4.660 0.000 0.000 0.318 242 W C 1.867 178.191 176.519 -0.326 0.000 1.227 242 W CA 1.923 58.717 57.345 -0.918 0.000 1.269 242 W CB -1.057 27.767 29.460 -1.060 0.000 1.155 242 W HN 0.391 nan 8.180 nan 0.000 0.484 243 F N 1.624 121.335 119.950 -0.398 0.000 2.102 243 F HA -0.191 4.336 4.527 0.000 0.000 0.298 243 F C 2.647 178.188 175.800 -0.433 0.000 1.105 243 F CA 2.490 60.156 58.000 -0.558 0.000 1.239 243 F CB -0.859 38.043 39.000 -0.164 0.000 0.991 243 F HN -0.256 nan 8.300 nan 0.000 0.474 244 R N 0.856 121.158 120.500 -0.330 0.000 2.115 244 R HA -0.256 4.084 4.340 0.000 0.000 0.239 244 R C 2.328 178.380 176.300 -0.412 0.000 1.133 244 R CA 2.234 58.136 56.100 -0.330 0.000 0.935 244 R CB -1.078 29.122 30.300 -0.167 0.000 0.853 244 R HN 0.542 nan 8.270 nan 0.000 0.433 245 E N -0.602 119.402 120.200 -0.326 0.000 2.072 245 E HA -0.121 4.229 4.350 0.000 0.000 0.191 245 E C 1.827 178.282 176.600 -0.242 0.000 0.985 245 E CA 1.117 57.402 56.400 -0.191 0.000 0.801 245 E CB -0.094 29.614 29.700 0.012 0.000 0.750 245 E HN 0.371 nan 8.360 nan 0.000 0.452 246 A N 1.176 123.689 122.820 -0.511 0.000 1.873 246 A HA -0.306 4.015 4.320 0.000 0.000 0.218 246 A C 2.091 179.320 177.584 -0.591 0.000 1.193 246 A CA 2.035 53.727 52.037 -0.575 0.000 0.629 246 A CB -0.778 17.619 19.000 -1.006 0.000 0.826 246 A HN 0.463 nan 8.150 nan 0.000 0.447 247 E N -0.416 119.306 120.200 -0.796 0.000 2.031 247 E HA -0.169 4.181 4.350 0.000 0.000 0.193 247 E C 1.886 178.224 176.600 -0.436 0.000 0.994 247 E CA 1.396 57.391 56.400 -0.674 0.000 0.800 247 E CB -0.199 28.967 29.700 -0.889 0.000 0.752 247 E HN 0.463 nan 8.360 nan 0.000 0.447 248 I N 0.497 120.825 120.570 -0.403 0.000 2.151 248 I HA -0.309 3.861 4.170 0.000 0.000 0.243 248 I C 2.140 178.040 176.117 -0.361 0.000 1.080 248 I CA 1.672 62.761 61.300 -0.352 0.000 1.339 248 I CB -1.233 36.537 38.000 -0.384 0.000 1.039 248 I HN 0.307 nan 8.210 nan 0.000 0.409 249 Y N 0.975 121.043 120.300 -0.387 0.000 2.200 249 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 249 Y C 2.267 177.849 175.900 -0.530 0.000 1.137 249 Y CA 0.950 58.766 58.100 -0.474 0.000 1.163 249 Y CB -0.173 37.835 38.460 -0.754 0.000 0.988 249 Y HN 0.258 nan 8.280 nan 0.000 0.518 250 Q N 0.341 119.895 119.800 -0.410 0.000 2.307 250 Q HA 0.062 4.402 4.340 0.000 0.000 0.216 250 Q C -0.672 175.208 176.000 -0.200 0.000 0.931 250 Q CA 0.410 56.012 55.803 -0.336 0.000 0.953 250 Q CB -0.123 28.411 28.738 -0.339 0.000 1.006 250 Q HN 0.179 nan 8.270 nan 0.000 0.472 251 T N -0.197 114.253 114.554 -0.173 0.000 3.071 251 T HA 0.391 4.741 4.350 0.000 0.000 0.311 251 T C -0.508 174.135 174.700 -0.094 0.000 1.042 251 T CA -0.379 61.646 62.100 -0.124 0.000 1.028 251 T CB 1.731 70.519 68.868 -0.133 0.000 1.068 251 T HN 0.295 nan 8.240 nan 0.000 0.451 252 V N 1.197 121.074 119.914 -0.062 0.000 3.876 252 V HA -0.261 3.859 4.120 0.000 0.000 0.550 252 V C 0.736 176.826 176.094 -0.005 0.000 0.692 252 V CA 0.229 62.508 62.300 -0.036 0.000 2.121 252 V CB -1.074 30.723 31.823 -0.044 0.000 2.501 252 V HN 1.023 nan 8.190 nan 0.000 0.523 253 M N 0.158 119.772 119.600 0.023 0.000 3.537 253 M HA 0.150 4.630 4.480 0.000 0.000 0.162 253 M C 0.131 176.522 176.300 0.152 0.000 1.601 253 M CA 0.775 56.123 55.300 0.081 0.000 1.660 253 M CB -1.125 31.530 32.600 0.092 0.000 1.485 253 M HN 0.542 nan 8.290 nan 0.000 0.450 254 L N 1.578 122.861 121.223 0.099 0.000 2.353 254 L HA 0.408 4.748 4.340 0.000 0.000 0.269 254 L C -0.371 176.588 176.870 0.149 0.000 1.085 254 L CA 0.144 55.052 54.840 0.115 0.000 0.938 254 L CB 0.070 42.124 42.059 -0.008 0.000 1.312 254 L HN 0.278 nan 8.230 nan 0.000 0.429 255 R N 1.975 122.546 120.500 0.118 0.000 2.658 255 R HA 0.454 4.794 4.340 0.000 0.000 0.287 255 R C -1.951 174.372 176.300 0.038 0.000 1.209 255 R CA -0.656 55.506 56.100 0.104 0.000 1.046 255 R CB 0.546 30.891 30.300 0.074 0.000 1.247 255 R HN 0.598 nan 8.270 nan 0.000 0.405 256 H N 0.849 119.859 119.070 -0.100 0.000 3.029 256 H HA 0.202 4.758 4.556 0.000 0.000 0.358 256 H C 0.326 175.600 175.328 -0.091 0.000 1.129 256 H CA -0.445 55.479 56.048 -0.207 0.000 1.230 256 H CB 1.959 31.432 29.762 -0.481 0.000 1.827 256 H HN 0.715 nan 8.280 nan 0.000 0.530 257 E N 2.534 122.447 120.200 -0.478 0.000 2.197 257 E HA -0.299 4.051 4.350 0.000 0.000 0.205 257 E C 0.124 176.684 176.600 -0.068 0.000 1.029 257 E CA 1.789 58.034 56.400 -0.259 0.000 0.828 257 E CB 0.089 29.582 29.700 -0.344 0.000 0.737 257 E HN 0.552 nan 8.360 nan 0.000 0.464 258 N N -0.059 118.717 118.700 0.128 0.000 2.279 258 N HA 0.198 4.938 4.740 0.000 0.000 0.226 258 N C -0.675 174.946 175.510 0.184 0.000 1.126 258 N CA 0.269 53.444 53.050 0.208 0.000 0.846 258 N CB 0.797 39.440 38.487 0.260 0.000 1.050 258 N HN 0.163 nan 8.380 nan 0.000 0.502 259 I N 1.109 121.786 120.570 0.178 0.000 2.499 259 I HA 0.152 4.322 4.170 0.000 0.000 0.288 259 I C -0.380 175.859 176.117 0.202 0.000 1.048 259 I CA -1.135 60.268 61.300 0.171 0.000 1.062 259 I CB 2.556 40.653 38.000 0.162 0.000 1.238 259 I HN -0.190 nan 8.210 nan 0.000 0.426 260 L N 5.860 127.217 121.223 0.223 0.000 2.706 260 L HA 0.076 4.416 4.340 0.000 0.000 0.282 260 L C 0.855 177.867 176.870 0.237 0.000 1.219 260 L CA 0.577 55.561 54.840 0.241 0.000 0.935 260 L CB -0.012 42.198 42.059 0.252 0.000 1.204 260 L HN 0.719 nan 8.230 nan 0.000 0.491 261 G N 5.435 114.343 108.800 0.179 0.000 2.334 261 G HA2 0.096 4.056 3.960 0.000 0.000 0.261 261 G HA3 0.096 4.056 3.960 0.000 0.000 0.261 261 G C -0.526 174.359 174.900 -0.025 0.000 1.257 261 G CA -0.468 44.692 45.100 0.099 0.000 0.935 261 G HN 0.658 nan 8.290 nan 0.000 0.480 262 F N 3.475 123.258 119.950 -0.278 0.000 2.427 262 F HA 0.482 5.009 4.527 0.000 0.000 0.352 262 F C 0.916 176.589 175.800 -0.212 0.000 1.100 262 F CA -0.759 56.974 58.000 -0.446 0.000 1.191 262 F CB 0.808 39.367 39.000 -0.735 0.000 1.128 262 F HN 0.323 nan 8.300 nan 0.000 0.533 263 I N 3.666 123.685 120.570 -0.918 0.000 3.673 263 I HA 0.397 4.568 4.170 0.000 0.000 0.281 263 I C 0.393 176.022 176.117 -0.813 0.000 1.182 263 I CA 0.134 61.057 61.300 -0.629 0.000 1.391 263 I CB 0.210 37.975 38.000 -0.392 0.000 1.383 263 I HN 0.641 nan 8.210 nan 0.000 0.456 264 A N 0.658 122.832 122.820 -1.076 0.000 2.610 264 A HA 0.862 5.182 4.320 0.000 0.000 0.291 264 A C -1.677 175.735 177.584 -0.287 0.000 1.086 264 A CA -0.240 51.459 52.037 -0.563 0.000 0.677 264 A CB 1.354 20.222 19.000 -0.219 0.000 1.278 264 A HN 0.125 nan 8.150 nan 0.000 0.414 265 A N 0.467 123.378 122.820 0.152 0.000 2.414 265 A HA 0.869 5.189 4.320 0.000 0.000 0.306 265 A C -1.277 176.528 177.584 0.369 0.000 1.054 265 A CA -0.150 52.112 52.037 0.375 0.000 0.724 265 A CB 1.702 20.931 19.000 0.382 0.000 1.267 265 A HN 1.189 nan 8.150 nan 0.000 0.418 266 D N 0.150 120.842 120.400 0.487 0.000 2.663 266 D HA 0.461 5.101 4.640 0.000 0.000 0.233 266 D C -1.631 174.722 176.300 0.088 0.000 1.240 266 D CA -0.278 53.870 54.000 0.247 0.000 0.774 266 D CB 1.312 42.144 40.800 0.053 0.000 1.443 266 D HN 0.607 nan 8.370 nan 0.000 0.441 267 N N 1.681 120.341 118.700 -0.067 0.000 2.229 267 N HA 0.462 5.202 4.740 0.000 0.000 0.298 267 N C -0.324 175.052 175.510 -0.223 0.000 1.114 267 N CA -0.684 52.199 53.050 -0.278 0.000 0.776 267 N CB 2.576 40.881 38.487 -0.304 0.000 1.501 267 N HN 0.405 nan 8.380 nan 0.000 0.474 268 K N -0.302 119.951 120.400 -0.245 0.000 2.509 268 K HA 0.143 4.463 4.320 0.000 0.000 0.205 268 K C 0.045 176.575 176.600 -0.117 0.000 1.336 268 K CA -0.121 56.048 56.287 -0.196 0.000 0.912 268 K CB 0.277 32.617 32.500 -0.267 0.000 1.568 268 K HN 0.495 nan 8.250 nan 0.000 0.475 269 D N 0.403 120.754 120.400 -0.081 0.000 2.231 269 D HA 0.192 4.832 4.640 0.000 0.000 0.287 269 D C -0.285 176.011 176.300 -0.008 0.000 1.160 269 D CA 0.148 54.135 54.000 -0.022 0.000 1.089 269 D CB 0.569 41.399 40.800 0.050 0.000 1.158 269 D HN -0.013 nan 8.370 nan 0.000 0.494 270 N N -1.872 116.852 118.700 0.040 0.000 2.732 270 N HA 0.357 5.098 4.740 0.000 0.000 0.259 270 N C 0.444 175.993 175.510 0.065 0.000 1.402 270 N CA 0.047 53.118 53.050 0.035 0.000 0.829 270 N CB 1.751 40.258 38.487 0.034 0.000 1.495 270 N HN 0.549 nan 8.380 nan 0.000 0.511 271 G N 0.530 109.350 108.800 0.034 0.000 2.672 271 G HA2 -0.409 3.551 3.960 0.000 0.000 0.356 271 G HA3 -0.409 3.551 3.960 0.000 0.000 0.356 271 G C 1.016 175.915 174.900 -0.001 0.000 1.312 271 G CA 1.533 46.648 45.100 0.025 0.000 0.980 271 G HN 0.533 nan 8.290 nan 0.000 0.540 272 T N 0.076 114.612 114.554 -0.028 0.000 2.849 272 T HA -0.106 4.244 4.350 0.000 0.000 0.270 272 T C 1.408 175.877 174.700 -0.384 0.000 1.066 272 T CA 2.200 64.169 62.100 -0.219 0.000 1.130 272 T CB -0.231 68.460 68.868 -0.296 0.000 0.864 272 T HN 0.424 nan 8.240 nan 0.000 0.481 273 W N 1.540 122.835 121.300 -0.007 0.000 3.067 273 W HA 0.332 4.992 4.660 0.000 0.000 0.417 273 W C 0.354 176.856 176.519 -0.028 0.000 1.029 273 W CA -0.719 56.621 57.345 -0.008 0.000 1.992 273 W CB -0.463 28.992 29.460 -0.008 0.000 1.122 273 W HN -0.145 nan 8.180 nan 0.000 0.681 274 T N 2.129 116.730 114.554 0.079 0.000 2.902 274 T HA 0.043 4.393 4.350 0.000 0.000 0.301 274 T C 0.176 174.866 174.700 -0.016 0.000 1.012 274 T CA 0.410 62.509 62.100 -0.002 0.000 1.151 274 T CB 0.445 69.272 68.868 -0.067 0.000 0.946 274 T HN 0.054 nan 8.240 nan 0.000 0.542 275 Q N 3.036 122.799 119.800 -0.062 0.000 2.368 275 Q HA 0.459 4.799 4.340 0.000 0.000 0.263 275 Q C -0.810 175.079 176.000 -0.185 0.000 1.009 275 Q CA -0.424 55.355 55.803 -0.040 0.000 0.818 275 Q CB 1.271 29.989 28.738 -0.033 0.000 1.239 275 Q HN 0.542 nan 8.270 nan 0.000 0.464 276 L N 2.527 123.662 121.223 -0.145 0.000 2.296 276 L HA 0.579 4.919 4.340 0.000 0.000 0.286 276 L C -0.908 176.105 176.870 0.240 0.000 1.023 276 L CA -0.714 53.822 54.840 -0.506 0.000 0.812 276 L CB 0.733 42.055 42.059 -1.227 0.000 1.223 276 L HN 0.458 nan 8.230 nan 0.000 0.421 277 W N 3.718 125.028 121.300 0.017 0.000 2.882 277 W HA 0.691 5.351 4.660 0.000 0.000 0.345 277 W C -1.054 175.796 176.519 0.553 0.000 1.125 277 W CA -0.870 56.665 57.345 0.317 0.000 1.167 277 W CB 1.620 31.171 29.460 0.151 0.000 1.431 277 W HN 0.058 nan 8.180 nan 0.000 0.543 278 L N 1.925 123.556 121.223 0.680 0.000 2.436 278 L HA 0.671 5.011 4.340 0.000 0.000 0.268 278 L C -0.862 176.127 176.870 0.199 0.000 0.974 278 L CA -1.139 53.975 54.840 0.456 0.000 0.826 278 L CB 1.835 44.227 42.059 0.554 0.000 1.291 278 L HN 0.110 nan 8.230 nan 0.000 0.406 279 V N 2.338 122.239 119.914 -0.022 0.000 2.604 279 V HA 0.889 5.009 4.120 0.000 0.000 0.305 279 V C -0.161 175.788 176.094 -0.241 0.000 1.043 279 V CA -0.429 61.811 62.300 -0.099 0.000 0.888 279 V CB 1.915 33.682 31.823 -0.093 0.000 0.995 279 V HN 0.906 nan 8.190 nan 0.000 0.429 280 S N 2.001 117.627 115.700 -0.123 0.000 2.697 280 S HA 0.590 5.060 4.470 0.000 0.000 0.289 280 S C -1.078 173.488 174.600 -0.058 0.000 1.149 280 S CA -1.032 57.099 58.200 -0.114 0.000 0.850 280 S CB 1.891 65.077 63.200 -0.024 0.000 1.151 280 S HN 0.553 nan 8.310 nan 0.000 0.491 281 D N 0.719 121.086 120.400 -0.054 0.000 2.400 281 D HA 0.167 4.807 4.640 0.000 0.000 0.238 281 D C -0.883 175.320 176.300 -0.162 0.000 1.157 281 D CA 0.553 54.487 54.000 -0.111 0.000 0.889 281 D CB 0.154 40.870 40.800 -0.140 0.000 1.199 281 D HN 0.563 nan 8.370 nan 0.000 0.436 282 Y N 1.680 121.773 120.300 -0.345 0.000 2.330 282 Y HA 0.187 4.737 4.550 0.000 0.000 0.336 282 Y C -0.418 175.194 175.900 -0.481 0.000 1.036 282 Y CA -0.456 57.477 58.100 -0.279 0.000 1.125 282 Y CB 0.799 39.182 38.460 -0.128 0.000 1.194 282 Y HN 0.285 nan 8.280 nan 0.000 0.469 283 H N 6.208 124.967 119.070 -0.518 0.000 2.792 283 H HA 0.118 4.674 4.556 0.000 0.000 0.298 283 H C 0.846 175.778 175.328 -0.660 0.000 1.042 283 H CA -0.409 55.386 56.048 -0.423 0.000 1.300 283 H CB 1.610 31.254 29.762 -0.196 0.000 1.431 283 H HN 0.839 nan 8.280 nan 0.000 0.496 284 E N 2.370 122.231 120.200 -0.565 0.000 2.113 284 E HA -0.251 4.099 4.350 0.000 0.000 0.210 284 E C 1.172 177.632 176.600 -0.234 0.000 1.040 284 E CA 1.542 57.690 56.400 -0.420 0.000 0.847 284 E CB 0.152 29.692 29.700 -0.267 0.000 0.755 284 E HN 0.642 nan 8.360 nan 0.000 0.459 285 H N -0.488 118.561 119.070 -0.036 0.000 2.457 285 H HA -0.013 4.543 4.556 0.000 0.000 0.297 285 H C 1.560 176.921 175.328 0.056 0.000 1.092 285 H CA 1.219 57.304 56.048 0.062 0.000 1.309 285 H CB -0.387 29.399 29.762 0.039 0.000 1.382 285 H HN 0.369 nan 8.280 nan 0.000 0.535 286 G N -0.049 108.796 108.800 0.074 0.000 2.584 286 G HA2 -0.272 3.688 3.960 0.000 0.000 0.229 286 G HA3 -0.272 3.688 3.960 0.000 0.000 0.229 286 G C 0.088 175.037 174.900 0.082 0.000 1.320 286 G CA 0.178 45.316 45.100 0.064 0.000 0.891 286 G HN 0.627 nan 8.290 nan 0.000 0.573 287 S N -0.574 115.192 115.700 0.109 0.000 2.584 287 S HA 0.428 4.898 4.470 0.000 0.000 0.270 287 S C 1.538 176.230 174.600 0.153 0.000 1.346 287 S CA 0.376 58.649 58.200 0.122 0.000 1.018 287 S CB 1.534 64.825 63.200 0.151 0.000 0.899 287 S HN 1.872 nan 8.310 nan 0.000 0.542 288 L N 1.205 122.511 121.223 0.138 0.000 2.083 288 L HA 0.035 4.375 4.340 0.000 0.000 0.209 288 L C 2.000 179.000 176.870 0.217 0.000 1.083 288 L CA 1.698 56.632 54.840 0.158 0.000 0.752 288 L CB -1.154 40.994 42.059 0.149 0.000 0.899 288 L HN 0.850 nan 8.230 nan 0.000 0.433 289 F N 0.278 120.278 119.950 0.082 0.000 2.095 289 F HA -0.273 4.254 4.527 0.000 0.000 0.298 289 F C 2.109 177.832 175.800 -0.127 0.000 1.104 289 F CA 2.122 60.124 58.000 0.003 0.000 1.232 289 F CB -0.281 38.733 39.000 0.023 0.000 0.987 289 F HN 0.208 nan 8.300 nan 0.000 0.475 290 D N -0.536 119.952 120.400 0.147 0.000 2.077 290 D HA -0.236 4.404 4.640 0.000 0.000 0.197 290 D C 2.015 178.288 176.300 -0.044 0.000 0.983 290 D CA 1.739 55.745 54.000 0.011 0.000 0.841 290 D CB -1.242 39.644 40.800 0.143 0.000 0.992 290 D HN 0.372 nan 8.370 nan 0.000 0.450 291 Y N 1.157 121.451 120.300 -0.010 0.000 2.108 291 Y HA -0.309 4.241 4.550 0.000 0.000 0.274 291 Y C 2.233 178.155 175.900 0.036 0.000 1.229 291 Y CA 1.496 59.645 58.100 0.081 0.000 1.129 291 Y CB -0.474 38.021 38.460 0.059 0.000 0.946 291 Y HN -0.059 nan 8.280 nan 0.000 0.509 292 L N 0.288 121.538 121.223 0.044 0.000 2.083 292 L HA -0.211 4.129 4.340 0.000 0.000 0.209 292 L C 1.803 178.542 176.870 -0.217 0.000 1.083 292 L CA 1.959 56.775 54.840 -0.041 0.000 0.752 292 L CB -1.037 41.090 42.059 0.114 0.000 0.899 292 L HN 0.242 nan 8.230 nan 0.000 0.433 293 N N -1.304 117.074 118.700 -0.537 0.000 2.571 293 N HA -0.063 4.678 4.740 0.000 0.000 0.189 293 N C 1.498 176.800 175.510 -0.348 0.000 1.154 293 N CA 0.311 53.038 53.050 -0.538 0.000 0.907 293 N CB 0.047 38.076 38.487 -0.763 0.000 0.977 293 N HN 0.155 nan 8.380 nan 0.000 0.449 294 R N -0.734 119.531 120.500 -0.392 0.000 2.531 294 R HA 0.169 4.509 4.340 0.000 0.000 0.316 294 R C -0.949 174.813 176.300 -0.897 0.000 0.955 294 R CA 0.133 55.874 56.100 -0.598 0.000 1.120 294 R CB 0.413 30.304 30.300 -0.682 0.000 1.361 294 R HN 0.072 nan 8.270 nan 0.000 0.534 295 Y N -1.507 118.590 120.300 -0.339 0.000 2.705 295 Y HA 0.284 4.834 4.550 0.000 0.000 0.332 295 Y C 0.000 175.699 175.900 -0.335 0.000 1.221 295 Y CA -0.816 57.052 58.100 -0.387 0.000 1.059 295 Y CB 1.732 39.806 38.460 -0.643 0.000 1.298 295 Y HN -0.080 nan 8.280 nan 0.000 0.459 296 T N -1.353 113.117 114.554 -0.140 0.000 2.926 296 T HA 0.819 5.169 4.350 0.000 0.000 0.289 296 T C -1.508 173.072 174.700 -0.200 0.000 1.054 296 T CA -0.897 61.050 62.100 -0.254 0.000 1.015 296 T CB 1.787 70.336 68.868 -0.531 0.000 1.167 296 T HN 0.709 nan 8.240 nan 0.000 0.526 297 V N 1.143 120.954 119.914 -0.171 0.000 2.925 297 V HA 0.733 4.853 4.120 0.000 0.000 0.311 297 V C 0.128 176.152 176.094 -0.116 0.000 1.104 297 V CA -0.324 61.896 62.300 -0.133 0.000 0.954 297 V CB 2.250 34.023 31.823 -0.084 0.000 1.022 297 V HN 1.450 nan 8.190 nan 0.000 0.427 298 T N 2.469 116.962 114.554 -0.101 0.000 2.813 298 T HA 0.285 4.635 4.350 0.000 0.000 0.297 298 T C 1.198 175.841 174.700 -0.095 0.000 1.036 298 T CA 0.336 62.385 62.100 -0.085 0.000 1.044 298 T CB 1.325 70.149 68.868 -0.072 0.000 0.993 298 T HN 0.610 nan 8.240 nan 0.000 0.535 299 V N 1.263 121.121 119.914 -0.093 0.000 2.282 299 V HA -0.179 3.941 4.120 0.000 0.000 0.249 299 V C 2.937 178.965 176.094 -0.110 0.000 1.057 299 V CA 2.403 64.636 62.300 -0.113 0.000 1.032 299 V CB -0.948 30.817 31.823 -0.098 0.000 0.645 299 V HN 1.081 nan 8.190 nan 0.000 0.447 300 E N 0.324 120.473 120.200 -0.087 0.000 2.070 300 E HA -0.241 4.109 4.350 0.000 0.000 0.197 300 E C 2.228 178.777 176.600 -0.086 0.000 1.004 300 E CA 1.919 58.272 56.400 -0.079 0.000 0.805 300 E CB -0.480 29.183 29.700 -0.062 0.000 0.744 300 E HN 0.591 nan 8.360 nan 0.000 0.451 301 G N 1.516 110.266 108.800 -0.084 0.000 2.404 301 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 301 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 301 G C 1.663 176.507 174.900 -0.093 0.000 1.174 301 G CA 0.990 46.043 45.100 -0.078 0.000 0.780 301 G HN 0.347 nan 8.290 nan 0.000 0.537 302 M N 0.142 119.671 119.600 -0.118 0.000 2.080 302 M HA -0.050 4.430 4.480 0.000 0.000 0.260 302 M C 2.506 178.687 176.300 -0.198 0.000 1.068 302 M CA 1.554 56.759 55.300 -0.159 0.000 1.109 302 M CB -0.296 32.183 32.600 -0.201 0.000 1.342 302 M HN 0.249 nan 8.290 nan 0.000 0.405 303 I N 0.354 120.814 120.570 -0.184 0.000 2.127 303 I HA -0.364 3.806 4.170 0.000 0.000 0.241 303 I C 2.567 178.590 176.117 -0.156 0.000 1.075 303 I CA 1.744 62.932 61.300 -0.187 0.000 1.334 303 I CB -0.676 37.240 38.000 -0.140 0.000 1.040 303 I HN 0.400 nan 8.210 nan 0.000 0.405 304 K N 1.140 121.470 120.400 -0.116 0.000 2.059 304 K HA -0.215 4.105 4.320 0.000 0.000 0.212 304 K C 2.147 178.692 176.600 -0.092 0.000 1.050 304 K CA 1.613 57.847 56.287 -0.090 0.000 0.927 304 K CB -0.134 32.319 32.500 -0.078 0.000 0.714 304 K HN 0.277 nan 8.250 nan 0.000 0.447 305 L N -0.161 120.998 121.223 -0.107 0.000 2.056 305 L HA -0.136 4.204 4.340 0.000 0.000 0.207 305 L C 2.602 179.419 176.870 -0.087 0.000 1.078 305 L CA 1.158 55.943 54.840 -0.091 0.000 0.749 305 L CB -0.506 41.508 42.059 -0.076 0.000 0.901 305 L HN 0.282 nan 8.230 nan 0.000 0.433 306 A N -0.180 122.517 122.820 -0.205 0.000 1.898 306 A HA -0.157 4.163 4.320 0.000 0.000 0.216 306 A C 2.294 179.819 177.584 -0.098 0.000 1.181 306 A CA 1.110 52.939 52.037 -0.347 0.000 0.620 306 A CB -0.585 17.851 19.000 -0.939 0.000 0.819 306 A HN 0.349 nan 8.150 nan 0.000 0.442 307 L N 0.509 121.673 121.223 -0.097 0.000 1.976 307 L HA -0.205 4.135 4.340 0.000 0.000 0.209 307 L C 2.998 179.887 176.870 0.032 0.000 1.071 307 L CA 2.325 57.154 54.840 -0.017 0.000 0.746 307 L CB -0.501 41.537 42.059 -0.036 0.000 0.890 307 L HN 0.606 nan 8.230 nan 0.000 0.432 308 S N -1.590 114.117 115.700 0.012 0.000 2.374 308 S HA -0.219 4.251 4.470 0.000 0.000 0.227 308 S C 1.790 176.428 174.600 0.064 0.000 1.037 308 S CA 1.861 60.081 58.200 0.033 0.000 1.024 308 S CB -1.098 62.100 63.200 -0.004 0.000 0.861 308 S HN 0.483 nan 8.310 nan 0.000 0.456 309 T N 3.010 117.613 114.554 0.080 0.000 2.643 309 T HA 0.035 4.385 4.350 0.000 0.000 0.264 309 T C 2.300 177.065 174.700 0.108 0.000 1.045 309 T CA 1.570 63.738 62.100 0.113 0.000 1.155 309 T CB -1.034 67.957 68.868 0.206 0.000 0.863 309 T HN 0.634 nan 8.240 nan 0.000 0.420 310 A N 1.018 123.944 122.820 0.177 0.000 1.948 310 A HA -0.145 4.175 4.320 0.000 0.000 0.220 310 A C 2.561 180.178 177.584 0.056 0.000 1.177 310 A CA 2.271 54.383 52.037 0.125 0.000 0.636 310 A CB -1.093 18.041 19.000 0.223 0.000 0.815 310 A HN 0.458 nan 8.150 nan 0.000 0.449 311 S N -0.839 114.907 115.700 0.077 0.000 2.383 311 S HA -0.013 4.457 4.470 0.000 0.000 0.227 311 S C 1.980 176.605 174.600 0.042 0.000 1.026 311 S CA 1.625 59.874 58.200 0.083 0.000 0.981 311 S CB -0.571 62.705 63.200 0.128 0.000 0.818 311 S HN 0.706 nan 8.310 nan 0.000 0.472 312 G N 0.892 109.715 108.800 0.038 0.000 2.421 312 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 312 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 312 G C 1.338 176.189 174.900 -0.082 0.000 1.143 312 G CA 0.818 45.901 45.100 -0.029 0.000 0.784 312 G HN 0.494 nan 8.290 nan 0.000 0.541 313 L N 1.045 122.213 121.223 -0.091 0.000 2.179 313 L HA 0.336 4.676 4.340 0.000 0.000 0.208 313 L C 3.017 179.716 176.870 -0.285 0.000 1.096 313 L CA 1.639 56.345 54.840 -0.222 0.000 0.779 313 L CB -0.471 41.432 42.059 -0.261 0.000 0.922 313 L HN 0.208 nan 8.230 nan 0.000 0.443 314 A N -1.388 121.349 122.820 -0.139 0.000 1.877 314 A HA -0.294 4.026 4.320 0.000 0.000 0.216 314 A C 2.389 179.933 177.584 -0.067 0.000 1.186 314 A CA 1.784 53.780 52.037 -0.069 0.000 0.620 314 A CB -1.076 17.921 19.000 -0.005 0.000 0.822 314 A HN 0.649 nan 8.150 nan 0.000 0.443 315 H N -0.776 118.177 119.070 -0.195 0.000 2.387 315 H HA -0.105 4.451 4.556 0.000 0.000 0.299 315 H C 1.941 177.187 175.328 -0.136 0.000 1.099 315 H CA 1.830 57.736 56.048 -0.236 0.000 1.315 315 H CB -0.071 29.312 29.762 -0.631 0.000 1.380 315 H HN 0.316 nan 8.280 nan 0.000 0.513 316 L N 0.501 121.699 121.223 -0.041 0.000 2.027 316 L HA -0.143 4.198 4.340 0.000 0.000 0.206 316 L C 2.455 179.385 176.870 0.100 0.000 1.074 316 L CA 1.778 56.626 54.840 0.014 0.000 0.745 316 L CB -0.993 41.070 42.059 0.008 0.000 0.898 316 L HN 0.385 nan 8.230 nan 0.000 0.433 317 H N -2.154 116.927 119.070 0.018 0.000 2.423 317 H HA -0.054 4.502 4.556 0.000 0.000 0.297 317 H C 1.033 176.394 175.328 0.054 0.000 1.075 317 H CA 0.014 56.104 56.048 0.070 0.000 1.342 317 H CB 0.111 29.904 29.762 0.053 0.000 1.395 317 H HN 0.221 nan 8.280 nan 0.000 0.530 318 M N 2.030 121.688 119.600 0.097 0.000 2.200 318 M HA 0.018 4.499 4.480 0.000 0.000 0.355 318 M C -0.005 176.264 176.300 -0.050 0.000 1.283 318 M CA 0.089 55.395 55.300 0.010 0.000 1.124 318 M CB 0.849 33.418 32.600 -0.051 0.000 1.625 318 M HN 0.134 nan 8.290 nan 0.000 0.463 319 E N 4.183 124.373 120.200 -0.017 0.000 2.318 319 E HA 0.564 4.914 4.350 0.000 0.000 0.265 319 E C -1.351 175.215 176.600 -0.056 0.000 1.069 319 E CA -0.446 55.929 56.400 -0.041 0.000 0.893 319 E CB 1.033 30.722 29.700 -0.018 0.000 1.076 319 E HN 0.694 nan 8.360 nan 0.000 0.414 320 I N 2.377 122.910 120.570 -0.061 0.000 2.894 320 I HA 0.276 4.446 4.170 0.000 0.000 0.302 320 I C -0.392 175.701 176.117 -0.039 0.000 1.188 320 I CA -1.040 60.232 61.300 -0.047 0.000 1.014 320 I CB 1.977 39.948 38.000 -0.050 0.000 1.242 320 I HN 0.347 nan 8.210 nan 0.000 0.430 321 V N 0.728 120.626 119.914 -0.028 0.000 3.369 321 V HA 1.083 5.203 4.120 0.000 0.000 0.301 321 V C 0.367 176.448 176.094 -0.022 0.000 1.184 321 V CA -0.324 61.959 62.300 -0.028 0.000 1.013 321 V CB 0.956 32.764 31.823 -0.025 0.000 1.230 321 V HN 1.180 nan 8.190 nan 0.000 0.464 322 G N -0.137 108.650 108.800 -0.022 0.000 2.541 322 G HA2 0.074 4.034 3.960 0.000 0.000 0.686 322 G HA3 0.074 4.034 3.960 0.000 0.000 0.686 322 G C 0.388 175.275 174.900 -0.022 0.000 1.286 322 G CA 0.424 45.513 45.100 -0.018 0.000 0.894 322 G HN 1.884 nan 8.290 nan 0.000 0.575 323 T N -1.904 112.638 114.554 -0.019 0.000 2.620 323 T HA -0.303 4.047 4.350 0.000 0.000 0.267 323 T C 2.046 176.731 174.700 -0.026 0.000 1.044 323 T CA 2.485 64.572 62.100 -0.022 0.000 1.161 323 T CB -0.530 68.328 68.868 -0.017 0.000 0.862 323 T HN 1.320 nan 8.240 nan 0.000 0.438 324 Q N 2.151 121.938 119.800 -0.021 0.000 2.344 324 Q HA 0.319 4.659 4.340 0.000 0.000 0.212 324 Q C 0.991 176.975 176.000 -0.027 0.000 0.943 324 Q CA -0.165 55.625 55.803 -0.022 0.000 0.955 324 Q CB -0.786 27.946 28.738 -0.011 0.000 1.000 324 Q HN 0.542 nan 8.270 nan 0.000 0.488 325 G N 2.463 111.242 108.800 -0.034 0.000 2.148 325 G HA2 -0.176 3.785 3.960 0.000 0.000 0.275 325 G HA3 -0.176 3.785 3.960 0.000 0.000 0.275 325 G C -0.388 174.480 174.900 -0.055 0.000 0.979 325 G CA -0.196 44.879 45.100 -0.043 0.000 1.154 325 G HN 0.386 nan 8.290 nan 0.000 0.377 326 K N 5.314 125.684 120.400 -0.050 0.000 2.402 326 K HA 0.142 4.462 4.320 0.000 0.000 0.285 326 K C -1.796 174.756 176.600 -0.081 0.000 1.054 326 K CA -1.372 54.878 56.287 -0.061 0.000 1.001 326 K CB 0.858 33.322 32.500 -0.060 0.000 0.946 326 K HN 0.264 nan 8.250 nan 0.000 0.473 327 P HA 0.051 nan 4.420 nan 0.000 0.274 327 P C -0.987 176.264 177.300 -0.082 0.000 1.256 327 P CA -0.447 62.585 63.100 -0.114 0.000 0.795 327 P CB 0.828 32.440 31.700 -0.146 0.000 1.038 328 A N 1.681 124.456 122.820 -0.075 0.000 2.388 328 A HA 0.522 4.842 4.320 0.000 0.000 0.257 328 A C 0.179 177.820 177.584 0.094 0.000 1.095 328 A CA -0.307 51.759 52.037 0.048 0.000 0.791 328 A CB -0.539 18.539 19.000 0.131 0.000 1.029 328 A HN 0.467 nan 8.150 nan 0.000 0.489 329 I N 0.883 121.592 120.570 0.232 0.000 2.647 329 I HA 0.571 4.742 4.170 0.000 0.000 0.295 329 I C 0.202 176.537 176.117 0.363 0.000 1.078 329 I CA -0.468 60.977 61.300 0.242 0.000 1.048 329 I CB 2.322 40.358 38.000 0.060 0.000 1.239 329 I HN 0.685 nan 8.210 nan 0.000 0.421 330 A N 3.299 126.287 122.820 0.279 0.000 2.318 330 A HA 0.404 4.724 4.320 0.000 0.000 0.317 330 A C 0.256 177.925 177.584 0.141 0.000 1.159 330 A CA -0.399 51.741 52.037 0.170 0.000 0.799 330 A CB 0.483 19.411 19.000 -0.120 0.000 1.194 330 A HN 0.961 nan 8.150 nan 0.000 0.479 331 H N 1.946 121.089 119.070 0.122 0.000 2.293 331 H HA -0.087 4.469 4.556 0.000 0.000 0.300 331 H C 1.051 176.419 175.328 0.066 0.000 1.082 331 H CA 2.536 58.627 56.048 0.071 0.000 1.308 331 H CB 0.026 29.828 29.762 0.067 0.000 1.375 331 H HN 0.799 nan 8.280 nan 0.000 0.495 332 R N -1.166 119.531 120.500 0.328 0.000 3.922 332 R HA -0.204 4.136 4.340 0.000 0.000 0.447 332 R C -0.497 175.967 176.300 0.273 0.000 1.035 332 R CA 1.243 57.492 56.100 0.249 0.000 1.289 332 R CB -1.943 28.449 30.300 0.152 0.000 1.906 332 R HN 0.532 nan 8.270 nan 0.000 0.540 333 D N 0.054 120.714 120.400 0.432 0.000 3.118 333 D HA 0.129 4.769 4.640 0.000 0.000 0.352 333 D C -0.802 175.478 176.300 -0.033 0.000 1.498 333 D CA -0.298 53.840 54.000 0.230 0.000 0.759 333 D CB 0.369 41.331 40.800 0.270 0.000 1.251 333 D HN -0.040 nan 8.370 nan 0.000 0.504 334 L N 2.383 123.441 121.223 -0.274 0.000 2.410 334 L HA 0.371 4.711 4.340 0.000 0.000 0.273 334 L C 0.026 176.668 176.870 -0.380 0.000 1.144 334 L CA 0.945 55.479 54.840 -0.510 0.000 0.863 334 L CB -0.232 41.603 42.059 -0.373 0.000 1.140 334 L HN 0.361 nan 8.230 nan 0.000 0.463 335 K N 0.798 120.956 120.400 -0.403 0.000 2.607 335 K HA 0.246 4.566 4.320 0.000 0.000 0.287 335 K C 0.547 177.046 176.600 -0.169 0.000 0.996 335 K CA -0.114 55.804 56.287 -0.615 0.000 0.876 335 K CB 0.647 32.469 32.500 -1.131 0.000 1.496 335 K HN 0.291 nan 8.250 nan 0.000 0.415 336 S N 0.469 116.208 115.700 0.066 0.000 2.402 336 S HA -0.176 4.294 4.470 0.000 0.000 0.233 336 S C 1.269 175.983 174.600 0.190 0.000 1.030 336 S CA 0.844 59.184 58.200 0.234 0.000 1.003 336 S CB -0.361 63.113 63.200 0.457 0.000 0.813 336 S HN 0.591 nan 8.310 nan 0.000 0.477 337 K N 1.584 122.046 120.400 0.103 0.000 2.211 337 K HA 0.089 4.409 4.320 0.000 0.000 0.203 337 K C 0.434 177.048 176.600 0.024 0.000 1.050 337 K CA 0.744 57.043 56.287 0.020 0.000 0.945 337 K CB -0.422 31.994 32.500 -0.141 0.000 0.732 337 K HN 0.395 nan 8.250 nan 0.000 0.451 338 N N 0.650 119.355 118.700 0.009 0.000 2.378 338 N HA 0.197 4.937 4.740 0.000 0.000 0.243 338 N C -0.355 175.194 175.510 0.065 0.000 1.137 338 N CA 0.171 53.254 53.050 0.055 0.000 0.862 338 N CB 0.368 38.901 38.487 0.076 0.000 1.116 338 N HN 0.143 nan 8.380 nan 0.000 0.499 339 I N 0.446 121.052 120.570 0.059 0.000 2.730 339 I HA 0.390 4.560 4.170 0.000 0.000 0.298 339 I C -0.729 175.405 176.117 0.028 0.000 1.089 339 I CA -0.805 60.523 61.300 0.046 0.000 1.041 339 I CB 2.391 40.419 38.000 0.046 0.000 1.235 339 I HN -0.300 nan 8.210 nan 0.000 0.423 340 L N 5.462 126.668 121.223 -0.029 0.000 2.362 340 L HA 0.629 4.969 4.340 0.000 0.000 0.271 340 L C -0.604 176.148 176.870 -0.196 0.000 1.002 340 L CA -0.984 53.801 54.840 -0.090 0.000 0.818 340 L CB 2.263 44.251 42.059 -0.118 0.000 1.298 340 L HN 0.322 nan 8.230 nan 0.000 0.420 341 V N 2.376 122.166 119.914 -0.206 0.000 2.417 341 V HA 0.485 4.605 4.120 0.000 0.000 0.291 341 V C -0.125 175.851 176.094 -0.196 0.000 1.024 341 V CA -0.531 61.598 62.300 -0.285 0.000 0.861 341 V CB 1.559 33.054 31.823 -0.546 0.000 0.985 341 V HN 0.681 nan 8.190 nan 0.000 0.436 342 K N 4.139 124.430 120.400 -0.181 0.000 2.132 342 K HA 0.365 4.685 4.320 0.000 0.000 0.240 342 K C 1.072 177.718 176.600 0.076 0.000 1.036 342 K CA -0.071 56.196 56.287 -0.032 0.000 0.888 342 K CB 0.331 32.812 32.500 -0.033 0.000 1.071 342 K HN 0.671 nan 8.250 nan 0.000 0.502 343 K N 0.875 121.327 120.400 0.086 0.000 2.442 343 K HA -0.126 4.194 4.320 0.000 0.000 0.198 343 K C 0.487 177.139 176.600 0.087 0.000 1.044 343 K CA 1.198 57.550 56.287 0.108 0.000 0.948 343 K CB -0.199 32.319 32.500 0.029 0.000 0.762 343 K HN 0.492 nan 8.250 nan 0.000 0.472 344 N N -0.742 117.975 118.700 0.028 0.000 2.273 344 N HA 0.053 4.793 4.740 0.000 0.000 0.231 344 N C 0.593 176.077 175.510 -0.043 0.000 1.134 344 N CA 0.381 53.429 53.050 -0.003 0.000 0.856 344 N CB 0.661 39.143 38.487 -0.008 0.000 1.068 344 N HN 0.088 nan 8.380 nan 0.000 0.510 345 G N -1.136 107.616 108.800 -0.081 0.000 2.168 345 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 345 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 345 G C 0.024 174.841 174.900 -0.138 0.000 0.997 345 G CA 0.818 45.833 45.100 -0.142 0.000 0.708 345 G HN 0.678 nan 8.290 nan 0.000 0.520 346 T N -1.083 113.398 114.554 -0.122 0.000 2.952 346 T HA 0.618 4.968 4.350 0.000 0.000 0.286 346 T C 0.449 175.070 174.700 -0.131 0.000 1.024 346 T CA 0.103 62.142 62.100 -0.103 0.000 1.029 346 T CB 1.212 70.039 68.868 -0.069 0.000 1.094 346 T HN 0.426 nan 8.240 nan 0.000 0.515 347 C N 1.842 121.084 119.300 -0.096 0.000 2.486 347 C HA 0.876 5.337 4.460 0.000 0.000 0.348 347 C C -0.054 174.895 174.990 -0.069 0.000 1.203 347 C CA -0.852 58.108 59.018 -0.096 0.000 1.911 347 C CB 0.194 27.907 27.740 -0.045 0.000 2.340 347 C HN 1.077 nan 8.230 nan 0.000 0.511 348 C N 1.134 120.386 119.300 -0.080 0.000 2.752 348 C HA 0.681 5.141 4.460 0.000 0.000 0.360 348 C C -0.768 174.231 174.990 0.015 0.000 1.081 348 C CA -0.838 58.164 59.018 -0.026 0.000 1.272 348 C CB -1.040 26.657 27.740 -0.071 0.000 1.754 348 C HN 0.835 nan 8.230 nan 0.000 0.483 349 I N 3.289 123.903 120.570 0.073 0.000 2.638 349 I HA 0.575 4.745 4.170 0.000 0.000 0.286 349 I C 0.895 177.121 176.117 0.182 0.000 1.088 349 I CA 0.637 62.006 61.300 0.115 0.000 1.397 349 I CB 1.204 39.282 38.000 0.131 0.000 1.414 349 I HN 1.062 nan 8.210 nan 0.000 0.566 350 A N 3.590 126.547 122.820 0.228 0.000 2.507 350 A HA 0.474 4.794 4.320 0.000 0.000 0.284 350 A C -0.490 177.283 177.584 0.315 0.000 1.281 350 A CA -0.409 51.785 52.037 0.263 0.000 0.744 350 A CB 1.132 20.258 19.000 0.211 0.000 1.332 350 A HN 0.803 nan 8.150 nan 0.000 0.454 351 D N -0.729 119.831 120.400 0.267 0.000 3.357 351 D HA -0.115 4.525 4.640 0.000 0.000 0.238 351 D C -0.418 175.917 176.300 0.058 0.000 1.126 351 D CA 0.552 54.698 54.000 0.244 0.000 0.984 351 D CB -0.737 40.238 40.800 0.291 0.000 0.925 351 D HN 0.474 nan 8.370 nan 0.000 0.414 352 L N 1.188 122.412 121.223 0.003 0.000 2.688 352 L HA 0.209 4.549 4.340 0.000 0.000 0.234 352 L C 2.466 179.251 176.870 -0.142 0.000 1.192 352 L CA 0.395 55.106 54.840 -0.215 0.000 0.984 352 L CB 0.143 42.025 42.059 -0.295 0.000 1.232 352 L HN 0.349 nan 8.230 nan 0.000 0.465 353 G N 0.138 108.922 108.800 -0.026 0.000 2.535 353 G HA2 -0.118 3.843 3.960 0.000 0.000 0.218 353 G HA3 -0.118 3.843 3.960 0.000 0.000 0.218 353 G C 1.193 176.022 174.900 -0.119 0.000 1.122 353 G CA 0.440 45.486 45.100 -0.091 0.000 0.769 353 G HN 0.405 nan 8.290 nan 0.000 0.549 354 L N 0.059 121.246 121.223 -0.059 0.000 3.229 354 L HA 0.430 4.770 4.340 0.000 0.000 0.286 354 L C 1.221 178.049 176.870 -0.069 0.000 1.239 354 L CA -0.629 54.194 54.840 -0.027 0.000 1.035 354 L CB 0.587 42.696 42.059 0.084 0.000 1.408 354 L HN 0.159 nan 8.230 nan 0.000 0.593 355 A N 0.548 123.285 122.820 -0.138 0.000 2.406 355 A HA 0.541 4.861 4.320 0.000 0.000 0.243 355 A C -0.079 177.428 177.584 -0.128 0.000 1.082 355 A CA 0.068 52.018 52.037 -0.145 0.000 0.786 355 A CB 0.534 19.412 19.000 -0.204 0.000 1.029 355 A HN 0.010 nan 8.150 nan 0.000 0.495 356 V N 1.615 121.466 119.914 -0.105 0.000 2.656 356 V HA 0.484 4.604 4.120 0.000 0.000 0.307 356 V C 0.065 176.167 176.094 0.013 0.000 1.051 356 V CA -0.685 61.549 62.300 -0.109 0.000 0.893 356 V CB 1.644 33.279 31.823 -0.315 0.000 0.999 356 V HN 0.953 nan 8.190 nan 0.000 0.426 357 R N 1.295 121.750 120.500 -0.075 0.000 2.540 357 R HA 0.639 4.979 4.340 0.000 0.000 0.287 357 R C -1.155 174.973 176.300 -0.287 0.000 0.980 357 R CA -0.844 55.169 56.100 -0.145 0.000 0.966 357 R CB 1.620 31.832 30.300 -0.148 0.000 1.106 357 R HN 0.841 nan 8.270 nan 0.000 0.480 358 H N 0.539 119.226 119.070 -0.637 0.000 2.609 358 H HA 0.206 4.763 4.556 0.000 0.000 0.344 358 H C -1.605 173.461 175.328 -0.437 0.000 1.040 358 H CA -0.913 54.656 56.048 -0.799 0.000 1.216 358 H CB 1.410 30.086 29.762 -1.809 0.000 1.529 358 H HN 0.494 nan 8.280 nan 0.000 0.519 359 D N 2.859 122.816 120.400 -0.738 0.000 2.460 359 D HA 0.138 4.778 4.640 0.000 0.000 0.232 359 D C 0.810 176.712 176.300 -0.663 0.000 1.079 359 D CA -0.015 53.677 54.000 -0.514 0.000 0.864 359 D CB 0.930 41.548 40.800 -0.304 0.000 1.048 359 D HN 0.536 nan 8.370 nan 0.000 0.523 360 S N 2.994 118.355 115.700 -0.564 0.000 2.400 360 S HA -0.250 4.221 4.470 0.000 0.000 0.232 360 S C 2.187 176.671 174.600 -0.192 0.000 1.025 360 S CA 0.790 58.783 58.200 -0.345 0.000 0.993 360 S CB -0.440 62.692 63.200 -0.114 0.000 0.808 360 S HN 0.495 nan 8.310 nan 0.000 0.478 361 A N 2.340 125.059 122.820 -0.168 0.000 1.869 361 A HA -0.173 4.147 4.320 0.000 0.000 0.218 361 A C 2.594 180.121 177.584 -0.096 0.000 1.203 361 A CA 2.866 54.839 52.037 -0.108 0.000 0.638 361 A CB -1.746 17.194 19.000 -0.100 0.000 0.831 361 A HN 0.895 nan 8.150 nan 0.000 0.450 362 T N -4.163 110.318 114.554 -0.122 0.000 3.086 362 T HA 0.262 4.612 4.350 0.000 0.000 0.250 362 T C 0.415 175.065 174.700 -0.084 0.000 1.074 362 T CA 1.012 63.059 62.100 -0.088 0.000 0.988 362 T CB -0.212 68.606 68.868 -0.083 0.000 0.988 362 T HN 0.583 nan 8.240 nan 0.000 0.530 363 D N 1.885 122.197 120.400 -0.147 0.000 2.735 363 D HA -0.162 4.478 4.640 0.000 0.000 0.235 363 D C -0.005 176.290 176.300 -0.007 0.000 1.175 363 D CA 1.273 55.229 54.000 -0.074 0.000 0.683 363 D CB -1.339 39.498 40.800 0.063 0.000 1.008 363 D HN 0.794 nan 8.370 nan 0.000 0.416 364 T N -1.818 112.674 114.554 -0.104 0.000 2.930 364 T HA 0.742 5.092 4.350 0.000 0.000 0.290 364 T C -0.056 174.637 174.700 -0.012 0.000 1.052 364 T CA -1.104 60.984 62.100 -0.020 0.000 1.017 364 T CB 1.624 70.466 68.868 -0.044 0.000 1.137 364 T HN 0.072 nan 8.240 nan 0.000 0.511 365 I N 1.692 122.287 120.570 0.041 0.000 2.530 365 I HA 0.358 4.528 4.170 0.000 0.000 0.297 365 I C 1.095 177.205 176.117 -0.012 0.000 1.011 365 I CA -0.684 60.637 61.300 0.035 0.000 1.107 365 I CB 1.798 39.872 38.000 0.124 0.000 1.285 365 I HN 0.914 nan 8.210 nan 0.000 0.436 366 D N 4.406 124.775 120.400 -0.052 0.000 2.182 366 D HA -0.110 4.530 4.640 0.000 0.000 0.201 366 D C 0.740 177.023 176.300 -0.028 0.000 0.986 366 D CA 1.431 55.398 54.000 -0.055 0.000 0.847 366 D CB 0.160 40.908 40.800 -0.086 0.000 0.942 366 D HN 0.470 nan 8.370 nan 0.000 0.467 367 I N -3.456 117.096 120.570 -0.030 0.000 3.501 367 I HA 0.645 4.815 4.170 0.000 0.000 0.297 367 I C -0.355 175.782 176.117 0.034 0.000 1.199 367 I CA -1.194 60.103 61.300 -0.005 0.000 0.987 367 I CB 1.902 39.882 38.000 -0.033 0.000 1.365 367 I HN -0.185 nan 8.210 nan 0.000 0.574 368 A N 2.030 124.884 122.820 0.056 0.000 3.317 368 A HA 0.472 4.792 4.320 0.000 0.000 0.307 368 A C -2.260 175.391 177.584 0.110 0.000 1.003 368 A CA -1.119 50.966 52.037 0.081 0.000 0.882 368 A CB -0.545 18.497 19.000 0.071 0.000 1.136 368 A HN 0.623 nan 8.150 nan 0.000 0.488 369 P HA -0.100 nan 4.420 nan 0.000 0.213 369 P C 0.327 177.713 177.300 0.144 0.000 1.492 369 P CA 0.534 63.710 63.100 0.128 0.000 1.034 369 P CB -0.913 30.917 31.700 0.216 0.000 1.816 370 N N 0.448 119.278 118.700 0.216 0.000 2.244 370 N HA -0.130 4.610 4.740 0.000 0.000 0.183 370 N C 1.094 176.779 175.510 0.293 0.000 1.016 370 N CA 0.719 53.911 53.050 0.237 0.000 0.866 370 N CB -0.110 38.512 38.487 0.226 0.000 0.980 370 N HN 0.582 nan 8.380 nan 0.000 0.430 371 H N -0.857 118.249 119.070 0.059 0.000 3.218 371 H HA 0.401 4.957 4.556 0.000 0.000 0.303 371 H C -0.806 174.561 175.328 0.064 0.000 1.605 371 H CA -1.011 55.069 56.048 0.053 0.000 1.298 371 H CB 0.523 30.315 29.762 0.051 0.000 1.856 371 H HN -0.210 nan 8.280 nan 0.000 0.656 372 R N 1.161 121.695 120.500 0.058 0.000 2.312 372 R HA 0.522 4.862 4.340 0.000 0.000 0.311 372 R C -0.604 175.669 176.300 -0.045 0.000 1.004 372 R CA -0.536 55.561 56.100 -0.006 0.000 0.902 372 R CB 0.666 30.990 30.300 0.040 0.000 1.073 372 R HN 0.543 nan 8.270 nan 0.000 0.457 373 V N 0.875 120.763 119.914 -0.044 0.000 3.155 373 V HA 0.981 5.101 4.120 0.000 0.000 0.313 373 V C 0.159 176.294 176.094 0.069 0.000 1.162 373 V CA 0.011 62.315 62.300 0.006 0.000 1.048 373 V CB 1.238 33.046 31.823 -0.025 0.000 1.092 373 V HN 1.091 nan 8.190 nan 0.000 0.447 374 G N 0.470 109.335 108.800 0.109 0.000 2.661 374 G HA2 0.045 4.005 3.960 0.000 0.000 0.685 374 G HA3 0.045 4.005 3.960 0.000 0.000 0.685 374 G C -0.371 174.581 174.900 0.087 0.000 1.298 374 G CA -0.375 44.793 45.100 0.113 0.000 0.855 374 G HN 1.552 nan 8.290 nan 0.000 0.560 375 T N 1.942 116.548 114.554 0.087 0.000 2.738 375 T HA 0.352 4.702 4.350 0.000 0.000 0.294 375 T C 1.683 176.466 174.700 0.139 0.000 0.914 375 T CA 0.270 62.427 62.100 0.095 0.000 1.052 375 T CB 1.164 70.086 68.868 0.091 0.000 0.897 375 T HN 0.690 nan 8.240 nan 0.000 0.522 376 K N 2.541 122.991 120.400 0.082 0.000 2.117 376 K HA -0.247 4.073 4.320 0.000 0.000 0.215 376 K C 2.240 178.856 176.600 0.027 0.000 1.053 376 K CA 1.585 57.897 56.287 0.042 0.000 0.935 376 K CB -0.204 32.302 32.500 0.010 0.000 0.719 376 K HN 0.430 nan 8.250 nan 0.000 0.460 377 R N -0.683 119.852 120.500 0.058 0.000 2.119 377 R HA -0.202 4.138 4.340 0.000 0.000 0.246 377 R C 1.308 177.551 176.300 -0.096 0.000 1.146 377 R CA 1.892 57.969 56.100 -0.038 0.000 0.962 377 R CB -0.198 30.141 30.300 0.065 0.000 0.863 377 R HN 0.324 nan 8.270 nan 0.000 0.442 378 Y N -0.542 119.777 120.300 0.033 0.000 2.468 378 Y HA 0.231 4.781 4.550 0.000 0.000 0.268 378 Y C 0.385 176.400 175.900 0.191 0.000 1.177 378 Y CA -0.198 57.977 58.100 0.126 0.000 1.265 378 Y CB 0.154 38.691 38.460 0.127 0.000 1.103 378 Y HN -0.043 nan 8.280 nan 0.000 0.522 379 M N 1.068 120.778 119.600 0.183 0.000 2.269 379 M HA 0.181 4.661 4.480 0.000 0.000 0.350 379 M C 0.716 176.938 176.300 -0.130 0.000 1.429 379 M CA -0.101 55.234 55.300 0.059 0.000 1.063 379 M CB 0.404 32.997 32.600 -0.012 0.000 1.841 379 M HN 0.250 nan 8.290 nan 0.000 0.455 380 A N 5.924 128.595 122.820 -0.249 0.000 2.406 380 A HA 0.240 4.560 4.320 0.000 0.000 0.243 380 A C -1.664 175.601 177.584 -0.531 0.000 1.082 380 A CA -1.240 50.326 52.037 -0.785 0.000 0.786 380 A CB -0.350 18.392 19.000 -0.430 0.000 1.029 380 A HN 0.625 nan 8.150 nan 0.000 0.495 381 P HA -0.237 nan 4.420 nan 0.000 0.217 381 P C 0.795 177.975 177.300 -0.201 0.000 1.158 381 P CA 2.159 65.076 63.100 -0.305 0.000 0.887 381 P CB 0.059 31.620 31.700 -0.231 0.000 0.792 382 E N -1.062 119.025 120.200 -0.188 0.000 2.204 382 E HA -0.100 4.250 4.350 0.000 0.000 0.194 382 E C 1.846 178.367 176.600 -0.131 0.000 0.989 382 E CA 0.872 57.187 56.400 -0.141 0.000 0.824 382 E CB -1.099 28.518 29.700 -0.139 0.000 0.756 382 E HN 0.133 nan 8.360 nan 0.000 0.477 383 V N 0.879 120.708 119.914 -0.141 0.000 2.407 383 V HA -0.164 3.956 4.120 0.000 0.000 0.245 383 V C 2.185 178.227 176.094 -0.086 0.000 1.041 383 V CA 1.174 63.413 62.300 -0.101 0.000 1.040 383 V CB -0.531 31.244 31.823 -0.079 0.000 0.671 383 V HN 0.217 nan 8.190 nan 0.000 0.455 384 L N 1.375 122.531 121.223 -0.111 0.000 1.976 384 L HA -0.176 4.164 4.340 0.000 0.000 0.209 384 L C 2.166 178.990 176.870 -0.075 0.000 1.071 384 L CA 2.227 57.011 54.840 -0.094 0.000 0.746 384 L CB -0.871 41.112 42.059 -0.125 0.000 0.890 384 L HN 0.563 nan 8.230 nan 0.000 0.432 385 D N -1.986 118.365 120.400 -0.082 0.000 2.324 385 D HA -0.114 4.526 4.640 0.000 0.000 0.235 385 D C 0.494 176.760 176.300 -0.057 0.000 1.095 385 D CA 0.096 54.058 54.000 -0.064 0.000 0.871 385 D CB -0.368 40.394 40.800 -0.063 0.000 0.906 385 D HN 0.160 nan 8.370 nan 0.000 0.522 386 D N -0.402 119.962 120.400 -0.060 0.000 2.737 386 D HA -0.229 4.411 4.640 0.000 0.000 0.233 386 D C 0.894 177.157 176.300 -0.061 0.000 1.155 386 D CA 1.106 55.074 54.000 -0.053 0.000 0.667 386 D CB -1.243 39.538 40.800 -0.032 0.000 1.060 386 D HN 0.393 nan 8.370 nan 0.000 0.427 387 S N -1.027 114.627 115.700 -0.075 0.000 2.492 387 S HA 0.061 4.531 4.470 0.000 0.000 0.218 387 S C 1.351 175.890 174.600 -0.102 0.000 1.016 387 S CA -0.093 58.060 58.200 -0.078 0.000 0.916 387 S CB 0.006 63.163 63.200 -0.071 0.000 0.791 387 S HN 0.521 nan 8.310 nan 0.000 0.513 388 I N 3.255 123.751 120.570 -0.123 0.000 3.163 388 I HA -0.173 3.997 4.170 0.000 0.000 0.332 388 I C 0.183 176.186 176.117 -0.190 0.000 1.205 388 I CA 0.728 61.925 61.300 -0.170 0.000 1.473 388 I CB 0.198 38.076 38.000 -0.203 0.000 1.300 388 I HN 0.437 nan 8.210 nan 0.000 0.532 389 N N 7.449 126.018 118.700 -0.219 0.000 2.558 389 N HA 0.235 4.975 4.740 0.000 0.000 0.233 389 N C 0.512 175.848 175.510 -0.290 0.000 1.038 389 N CA -0.730 52.173 53.050 -0.244 0.000 0.934 389 N CB 0.640 38.955 38.487 -0.286 0.000 1.175 389 N HN 0.701 nan 8.380 nan 0.000 0.512 390 M N 1.825 121.274 119.600 -0.251 0.000 2.682 390 M HA -0.044 4.436 4.480 0.000 0.000 0.235 390 M C 1.831 178.121 176.300 -0.018 0.000 1.114 390 M CA 0.527 55.685 55.300 -0.235 0.000 1.053 390 M CB -0.026 32.520 32.600 -0.089 0.000 1.599 390 M HN 0.431 nan 8.290 nan 0.000 0.520 391 K N 0.554 120.905 120.400 -0.081 0.000 2.426 391 K HA 0.014 4.334 4.320 0.000 0.000 0.193 391 K C -0.539 176.185 176.600 0.206 0.000 1.028 391 K CA 0.533 56.831 56.287 0.020 0.000 1.047 391 K CB 0.303 32.748 32.500 -0.092 0.000 0.821 391 K HN 0.426 nan 8.250 nan 0.000 0.513 392 H N -0.550 118.523 119.070 0.006 0.000 2.646 392 H HA 0.071 4.627 4.556 0.000 0.000 0.328 392 H C -0.219 175.111 175.328 0.004 0.000 0.998 392 H CA -0.712 55.338 56.048 0.004 0.000 1.225 392 H CB 1.163 30.897 29.762 -0.046 0.000 1.457 392 H HN -0.024 nan 8.280 nan 0.000 0.505 393 F N 2.564 122.514 119.950 0.001 0.000 2.236 393 F HA -0.191 4.336 4.527 0.000 0.000 0.302 393 F C 2.021 177.821 175.800 -0.001 0.000 1.073 393 F CA 1.434 59.428 58.000 -0.011 0.000 1.336 393 F CB 0.176 38.835 39.000 -0.569 0.000 1.040 393 F HN 0.581 nan 8.300 nan 0.000 0.507 394 E N -0.302 119.831 120.200 -0.111 0.000 2.333 394 E HA -0.130 4.220 4.350 0.000 0.000 0.198 394 E C 2.351 178.819 176.600 -0.219 0.000 1.007 394 E CA 0.980 57.273 56.400 -0.179 0.000 0.845 394 E CB -0.246 29.405 29.700 -0.082 0.000 0.766 394 E HN 0.380 nan 8.360 nan 0.000 0.507 395 S N 0.422 115.975 115.700 -0.246 0.000 2.368 395 S HA -0.100 4.370 4.470 0.000 0.000 0.225 395 S C 1.725 176.091 174.600 -0.390 0.000 1.030 395 S CA 0.915 58.920 58.200 -0.325 0.000 0.999 395 S CB -0.366 62.569 63.200 -0.441 0.000 0.844 395 S HN 0.261 nan 8.310 nan 0.000 0.459 396 F N 1.763 121.499 119.950 -0.356 0.000 2.171 396 F HA -0.047 4.480 4.527 0.000 0.000 0.300 396 F C 2.332 177.900 175.800 -0.387 0.000 1.090 396 F CA 0.883 58.654 58.000 -0.380 0.000 1.293 396 F CB -0.286 38.376 39.000 -0.564 0.000 1.013 396 F HN 0.076 nan 8.300 nan 0.000 0.486 397 K N 0.053 120.216 120.400 -0.396 0.000 2.103 397 K HA -0.087 4.233 4.320 0.000 0.000 0.204 397 K C 2.100 178.618 176.600 -0.136 0.000 1.052 397 K CA 0.991 56.970 56.287 -0.513 0.000 0.945 397 K CB -0.157 31.900 32.500 -0.739 0.000 0.722 397 K HN 0.146 nan 8.250 nan 0.000 0.443 398 R N 0.448 120.882 120.500 -0.109 0.000 2.081 398 R HA -0.073 4.267 4.340 0.000 0.000 0.235 398 R C 2.361 178.691 176.300 0.051 0.000 1.131 398 R CA 1.353 57.446 56.100 -0.011 0.000 0.960 398 R CB -0.345 29.937 30.300 -0.030 0.000 0.856 398 R HN 0.177 nan 8.270 nan 0.000 0.436 399 A N 1.217 124.046 122.820 0.016 0.000 1.933 399 A HA -0.190 4.130 4.320 0.000 0.000 0.218 399 A C 1.497 179.182 177.584 0.168 0.000 1.175 399 A CA 1.725 53.804 52.037 0.070 0.000 0.628 399 A CB -0.346 18.662 19.000 0.012 0.000 0.814 399 A HN 0.167 nan 8.150 nan 0.000 0.444 400 D N -0.008 120.486 120.400 0.157 0.000 2.178 400 D HA -0.111 4.529 4.640 0.000 0.000 0.201 400 D C 1.837 178.230 176.300 0.156 0.000 0.980 400 D CA 0.850 54.963 54.000 0.189 0.000 0.842 400 D CB -0.168 40.813 40.800 0.301 0.000 0.948 400 D HN 0.356 nan 8.370 nan 0.000 0.472 401 I N 0.255 120.918 120.570 0.155 0.000 2.315 401 I HA -0.243 3.927 4.170 0.000 0.000 0.248 401 I C 2.296 178.472 176.117 0.098 0.000 1.117 401 I CA 0.779 62.125 61.300 0.077 0.000 1.404 401 I CB -1.145 36.894 38.000 0.065 0.000 1.071 401 I HN 0.076 nan 8.210 nan 0.000 0.419 402 Y N 2.419 122.775 120.300 0.093 0.000 2.097 402 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 402 Y C 2.644 178.698 175.900 0.257 0.000 1.152 402 Y CA 2.149 60.375 58.100 0.209 0.000 1.136 402 Y CB -0.368 38.198 38.460 0.177 0.000 0.975 402 Y HN 0.085 nan 8.280 nan 0.000 0.498 403 A N 0.798 123.808 122.820 0.315 0.000 1.978 403 A HA -0.247 4.073 4.320 0.000 0.000 0.220 403 A C 2.476 180.159 177.584 0.166 0.000 1.170 403 A CA 1.904 54.107 52.037 0.275 0.000 0.636 403 A CB -0.978 18.210 19.000 0.314 0.000 0.810 403 A HN 0.731 nan 8.150 nan 0.000 0.448 404 M N -0.315 119.297 119.600 0.021 0.000 2.229 404 M HA -0.061 4.419 4.480 0.000 0.000 0.264 404 M C 1.967 178.092 176.300 -0.291 0.000 1.063 404 M CA 1.618 56.824 55.300 -0.158 0.000 1.114 404 M CB -0.358 32.059 32.600 -0.305 0.000 1.387 404 M HN 0.397 nan 8.290 nan 0.000 0.420 405 G N 0.968 109.665 108.800 -0.172 0.000 2.433 405 G HA2 -0.183 3.778 3.960 0.000 0.000 0.216 405 G HA3 -0.183 3.778 3.960 0.000 0.000 0.216 405 G C 1.375 176.531 174.900 0.426 0.000 1.186 405 G CA 0.798 45.831 45.100 -0.113 0.000 0.779 405 G HN 0.473 nan 8.290 nan 0.000 0.543 406 L N 0.398 121.926 121.223 0.509 0.000 2.081 406 L HA -0.137 4.203 4.340 0.000 0.000 0.212 406 L C 2.972 180.168 176.870 0.544 0.000 1.080 406 L CA 0.614 55.698 54.840 0.407 0.000 0.754 406 L CB -0.682 41.378 42.059 0.001 0.000 0.893 406 L HN 0.099 nan 8.230 nan 0.000 0.433 407 V N -0.614 119.580 119.914 0.468 0.000 2.358 407 V HA -0.283 3.837 4.120 0.000 0.000 0.246 407 V C 2.278 178.692 176.094 0.532 0.000 1.047 407 V CA 1.827 64.416 62.300 0.483 0.000 1.035 407 V CB -0.636 31.392 31.823 0.341 0.000 0.658 407 V HN 0.287 nan 8.190 nan 0.000 0.452 408 F N -1.163 118.928 119.950 0.234 0.000 2.095 408 F HA -0.300 4.227 4.527 0.000 0.000 0.298 408 F C 2.365 178.273 175.800 0.180 0.000 1.104 408 F CA 1.876 59.953 58.000 0.128 0.000 1.232 408 F CB -0.359 38.660 39.000 0.033 0.000 0.987 408 F HN 0.316 nan 8.300 nan 0.000 0.475 409 W N 1.951 123.487 121.300 0.394 0.000 2.315 409 W HA -0.258 4.402 4.660 0.000 0.000 0.323 409 W C 2.251 178.948 176.519 0.297 0.000 1.233 409 W CA 2.247 59.834 57.345 0.405 0.000 1.267 409 W CB -0.576 29.204 29.460 0.535 0.000 1.160 409 W HN 0.041 nan 8.180 nan 0.000 0.474 410 E N -0.010 120.439 120.200 0.414 0.000 2.130 410 E HA -0.289 4.061 4.350 0.000 0.000 0.196 410 E C 2.112 178.695 176.600 -0.029 0.000 0.998 410 E CA 2.009 58.461 56.400 0.087 0.000 0.806 410 E CB -0.549 29.379 29.700 0.381 0.000 0.738 410 E HN 0.432 nan 8.360 nan 0.000 0.459 411 I N 1.016 121.628 120.570 0.070 0.000 2.110 411 I HA -0.250 3.920 4.170 0.000 0.000 0.236 411 I C 2.690 178.728 176.117 -0.133 0.000 1.068 411 I CA 0.874 62.173 61.300 -0.001 0.000 1.333 411 I CB -0.565 37.429 38.000 -0.011 0.000 1.054 411 I HN 0.080 nan 8.210 nan 0.000 0.402 412 A N 0.953 123.632 122.820 -0.236 0.000 1.915 412 A HA -0.337 3.983 4.320 0.000 0.000 0.220 412 A C 2.389 179.820 177.584 -0.255 0.000 1.198 412 A CA 2.429 54.196 52.037 -0.450 0.000 0.647 412 A CB -0.996 17.468 19.000 -0.892 0.000 0.825 412 A HN 0.399 nan 8.150 nan 0.000 0.456 413 R N -0.471 119.957 120.500 -0.120 0.000 2.174 413 R HA -0.177 4.164 4.340 0.000 0.000 0.253 413 R C 1.079 177.371 176.300 -0.013 0.000 1.165 413 R CA 1.776 57.865 56.100 -0.018 0.000 0.984 413 R CB -0.163 29.814 30.300 -0.538 0.000 0.873 413 R HN 0.506 nan 8.270 nan 0.000 0.456 414 R N -0.682 119.776 120.500 -0.070 0.000 2.586 414 R HA 0.115 4.455 4.340 0.000 0.000 0.306 414 R C -0.450 175.810 176.300 -0.068 0.000 1.079 414 R CA -0.202 55.871 56.100 -0.044 0.000 1.083 414 R CB 0.335 30.604 30.300 -0.051 0.000 1.306 414 R HN 0.102 nan 8.270 nan 0.000 0.567 415 C N 2.190 121.458 119.300 -0.054 0.000 2.252 415 C HA 0.215 4.675 4.460 0.000 0.000 0.342 415 C C 1.075 176.063 174.990 -0.002 0.000 1.110 415 C CA -0.328 58.640 59.018 -0.083 0.000 1.581 415 C CB -0.589 27.051 27.740 -0.167 0.000 2.087 415 C HN 0.435 nan 8.230 nan 0.000 0.500 416 S N 5.924 121.604 115.700 -0.033 0.000 2.488 416 S HA 0.402 4.872 4.470 0.000 0.000 0.278 416 S C -0.046 174.584 174.600 0.050 0.000 1.259 416 S CA -0.425 57.816 58.200 0.067 0.000 1.061 416 S CB -0.151 63.002 63.200 -0.078 0.000 0.910 416 S HN 0.694 nan 8.310 nan 0.000 0.491 417 I N 3.637 124.255 120.570 0.082 0.000 2.442 417 I HA 0.543 4.713 4.170 0.000 0.000 0.279 417 I C 1.233 177.376 176.117 0.043 0.000 1.081 417 I CA -0.725 60.598 61.300 0.039 0.000 1.197 417 I CB 0.210 38.229 38.000 0.033 0.000 1.394 417 I HN 0.829 nan 8.210 nan 0.000 0.488 418 G N 3.834 112.655 108.800 0.035 0.000 2.184 418 G HA2 -0.198 3.762 3.960 0.000 0.000 0.264 418 G HA3 -0.198 3.762 3.960 0.000 0.000 0.264 418 G C 0.861 175.788 174.900 0.045 0.000 0.975 418 G CA 0.175 45.293 45.100 0.029 0.000 0.642 418 G HN 1.515 nan 8.290 nan 0.000 0.536 419 G N -0.891 107.960 108.800 0.086 0.000 2.672 419 G HA2 0.111 4.071 3.960 0.000 0.000 0.197 419 G HA3 0.111 4.071 3.960 0.000 0.000 0.197 419 G C 0.381 175.306 174.900 0.041 0.000 0.995 419 G CA 0.119 45.278 45.100 0.099 0.000 0.754 419 G HN 1.788 nan 8.290 nan 0.000 0.505 420 I N 0.790 121.384 120.570 0.040 0.000 2.325 420 I HA 0.795 4.966 4.170 0.000 0.000 0.291 420 I C -0.117 176.021 176.117 0.035 0.000 1.019 420 I CA -0.719 60.553 61.300 -0.047 0.000 1.302 420 I CB 0.822 38.819 38.000 -0.005 0.000 1.401 420 I HN 0.358 nan 8.210 nan 0.000 0.485 421 H N 2.786 121.862 119.070 0.010 0.000 3.139 421 H HA 0.390 4.946 4.556 0.000 0.000 0.325 421 H C -1.695 173.629 175.328 -0.007 0.000 1.146 421 H CA -0.836 55.221 56.048 0.014 0.000 1.351 421 H CB 0.768 30.528 29.762 -0.003 0.000 2.005 421 H HN 0.700 nan 8.280 nan 0.000 0.517 422 E N 1.474 121.726 120.200 0.087 0.000 2.405 422 E HA 0.029 4.379 4.350 0.000 0.000 0.253 422 E C 0.214 176.845 176.600 0.051 0.000 1.257 422 E CA -0.348 56.059 56.400 0.012 0.000 0.960 422 E CB 0.808 30.487 29.700 -0.034 0.000 1.077 422 E HN 0.676 nan 8.360 nan 0.000 0.512 423 D N -0.328 120.059 120.400 -0.022 0.000 2.425 423 D HA -0.055 4.585 4.640 0.000 0.000 0.274 423 D C -0.476 175.769 176.300 -0.093 0.000 1.242 423 D CA -0.203 53.783 54.000 -0.024 0.000 1.060 423 D CB -0.010 40.762 40.800 -0.048 0.000 1.112 423 D HN 0.324 nan 8.370 nan 0.000 0.561 424 Y N -0.269 119.944 120.300 -0.146 0.000 2.308 424 Y HA 0.326 4.876 4.550 0.000 0.000 0.329 424 Y C -0.564 175.220 175.900 -0.194 0.000 1.111 424 Y CA -0.044 57.952 58.100 -0.173 0.000 1.179 424 Y CB 0.838 39.179 38.460 -0.198 0.000 1.201 424 Y HN 0.133 nan 8.280 nan 0.000 0.483 425 Q N 5.431 124.451 119.800 -1.299 0.000 2.353 425 Q HA 0.368 4.709 4.340 0.000 0.000 0.275 425 Q C -1.335 174.440 176.000 -0.374 0.000 1.029 425 Q CA -0.748 54.621 55.803 -0.724 0.000 0.848 425 Q CB 2.579 30.884 28.738 -0.722 0.000 1.390 425 Q HN 0.848 nan 8.270 nan 0.000 0.401 426 L N 2.257 123.543 121.223 0.105 0.000 2.439 426 L HA 0.414 4.755 4.340 0.000 0.000 0.261 426 L C -1.991 175.078 176.870 0.332 0.000 1.153 426 L CA -1.722 53.325 54.840 0.345 0.000 0.808 426 L CB 0.449 42.745 42.059 0.395 0.000 1.126 426 L HN 0.245 nan 8.230 nan 0.000 0.460 427 P HA 0.015 nan 4.420 nan 0.000 0.268 427 P C -0.940 176.316 177.300 -0.073 0.000 1.205 427 P CA 0.246 63.136 63.100 -0.350 0.000 0.771 427 P CB 0.125 31.635 31.700 -0.317 0.000 0.858 428 Y N -0.102 119.914 120.300 -0.473 0.000 4.604 428 Y HA -0.299 4.251 4.550 0.000 0.000 0.230 428 Y C 1.445 177.219 175.900 -0.211 0.000 1.066 428 Y CA 0.902 58.791 58.100 -0.351 0.000 1.990 428 Y CB -3.361 34.926 38.460 -0.287 0.000 1.619 428 Y HN 0.497 nan 8.280 nan 0.000 0.649 429 Y N 1.350 121.626 120.300 -0.040 0.000 2.315 429 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 429 Y C 1.160 177.070 175.900 0.017 0.000 1.154 429 Y CA 1.537 59.657 58.100 0.033 0.000 1.229 429 Y CB -0.367 38.136 38.460 0.071 0.000 0.980 429 Y HN 0.381 nan 8.280 nan 0.000 0.540 430 D N -0.660 119.265 120.400 -0.792 0.000 3.008 430 D HA 0.264 4.904 4.640 0.000 0.000 0.312 430 D C 0.155 176.260 176.300 -0.325 0.000 1.361 430 D CA -0.118 53.550 54.000 -0.552 0.000 0.858 430 D CB -0.046 40.254 40.800 -0.834 0.000 1.098 430 D HN 0.507 nan 8.370 nan 0.000 0.482 431 L N -0.677 120.436 121.223 -0.183 0.000 4.639 431 L HA 0.253 4.593 4.340 0.000 0.000 0.462 431 L C -1.068 175.781 176.870 -0.035 0.000 1.019 431 L CA -0.036 54.738 54.840 -0.109 0.000 1.733 431 L CB 1.271 43.254 42.059 -0.128 0.000 1.673 431 L HN 0.120 nan 8.230 nan 0.000 0.613 432 V N 0.501 120.406 119.914 -0.015 0.000 2.969 432 V HA 0.468 4.588 4.120 0.000 0.000 0.304 432 V C -2.258 173.847 176.094 0.017 0.000 1.192 432 V CA -1.146 61.154 62.300 -0.001 0.000 0.962 432 V CB 2.857 34.676 31.823 -0.006 0.000 1.045 432 V HN -0.073 nan 8.190 nan 0.000 0.428 433 P HA 0.157 nan 4.420 nan 0.000 0.270 433 P C -0.463 176.864 177.300 0.044 0.000 1.223 433 P CA 0.205 63.322 63.100 0.027 0.000 0.785 433 P CB 0.410 32.119 31.700 0.015 0.000 0.923 434 S N 1.487 117.221 115.700 0.056 0.000 2.560 434 S HA 0.008 4.478 4.470 0.000 0.000 0.284 434 S C 0.434 175.064 174.600 0.050 0.000 1.327 434 S CA 0.050 58.292 58.200 0.069 0.000 1.055 434 S CB -0.537 62.705 63.200 0.071 0.000 0.868 434 S HN 0.750 nan 8.310 nan 0.000 0.506 435 D N 2.740 123.173 120.400 0.055 0.000 2.812 435 D HA -0.101 4.539 4.640 0.000 0.000 0.237 435 D C -2.299 174.016 176.300 0.025 0.000 1.162 435 D CA -0.005 54.018 54.000 0.038 0.000 0.740 435 D CB -0.479 40.338 40.800 0.029 0.000 1.000 435 D HN 0.374 nan 8.370 nan 0.000 0.416 436 P HA 0.047 nan 4.420 nan 0.000 0.267 436 P C -0.132 177.164 177.300 -0.006 0.000 1.201 436 P CA -0.099 62.998 63.100 -0.004 0.000 0.775 436 P CB 0.706 32.388 31.700 -0.029 0.000 0.854 437 S N 0.456 116.147 115.700 -0.015 0.000 2.718 437 S HA 0.321 4.791 4.470 0.000 0.000 0.300 437 S C 1.018 175.603 174.600 -0.025 0.000 1.117 437 S CA -0.678 57.515 58.200 -0.011 0.000 1.002 437 S CB 0.762 63.958 63.200 -0.008 0.000 1.092 437 S HN 0.091 nan 8.310 nan 0.000 0.542 438 V N 1.525 121.427 119.914 -0.019 0.000 2.216 438 V HA -0.156 3.964 4.120 0.000 0.000 0.243 438 V C 2.803 178.872 176.094 -0.042 0.000 1.044 438 V CA 2.450 64.732 62.300 -0.031 0.000 0.995 438 V CB -1.201 30.612 31.823 -0.017 0.000 0.633 438 V HN 1.094 nan 8.190 nan 0.000 0.446 439 E N -0.289 119.892 120.200 -0.031 0.000 2.147 439 E HA -0.325 4.026 4.350 0.000 0.000 0.199 439 E C 2.095 178.670 176.600 -0.041 0.000 1.005 439 E CA 2.088 58.469 56.400 -0.033 0.000 0.810 439 E CB -0.106 29.580 29.700 -0.022 0.000 0.736 439 E HN 0.720 nan 8.360 nan 0.000 0.460 440 E N -0.402 119.774 120.200 -0.040 0.000 2.017 440 E HA -0.214 4.136 4.350 0.000 0.000 0.193 440 E C 2.260 178.819 176.600 -0.069 0.000 0.997 440 E CA 1.613 57.986 56.400 -0.045 0.000 0.804 440 E CB -0.075 29.603 29.700 -0.037 0.000 0.757 440 E HN 0.322 nan 8.360 nan 0.000 0.448 441 M N 0.237 119.780 119.600 -0.095 0.000 2.065 441 M HA -0.211 4.269 4.480 0.000 0.000 0.259 441 M C 2.392 178.609 176.300 -0.138 0.000 1.069 441 M CA 1.544 56.749 55.300 -0.158 0.000 1.110 441 M CB -1.082 31.405 32.600 -0.188 0.000 1.328 441 M HN 0.080 nan 8.290 nan 0.000 0.405 442 R N 0.692 121.128 120.500 -0.106 0.000 2.162 442 R HA -0.241 4.099 4.340 0.000 0.000 0.245 442 R C 2.194 178.448 176.300 -0.076 0.000 1.129 442 R CA 2.396 58.442 56.100 -0.090 0.000 0.940 442 R CB -0.152 30.109 30.300 -0.066 0.000 0.875 442 R HN 0.369 nan 8.270 nan 0.000 0.437 443 K N -0.410 119.953 120.400 -0.061 0.000 1.980 443 K HA -0.195 4.125 4.320 0.000 0.000 0.223 443 K C 2.093 178.665 176.600 -0.046 0.000 1.052 443 K CA 2.234 58.492 56.287 -0.047 0.000 0.974 443 K CB -0.613 31.863 32.500 -0.039 0.000 0.734 443 K HN 0.057 nan 8.250 nan 0.000 0.447 444 V N 1.312 121.197 119.914 -0.049 0.000 2.250 444 V HA -0.273 3.847 4.120 0.000 0.000 0.253 444 V C 2.346 178.434 176.094 -0.011 0.000 1.065 444 V CA 2.015 64.301 62.300 -0.024 0.000 1.039 444 V CB -0.511 31.308 31.823 -0.008 0.000 0.647 444 V HN 0.177 nan 8.190 nan 0.000 0.446 445 V N -1.944 117.936 119.914 -0.057 0.000 2.649 445 V HA -0.125 3.995 4.120 0.000 0.000 0.248 445 V C 2.135 178.202 176.094 -0.046 0.000 1.054 445 V CA 1.805 64.078 62.300 -0.046 0.000 1.073 445 V CB 0.149 31.888 31.823 -0.140 0.000 0.699 445 V HN 0.657 nan 8.190 nan 0.000 0.463 446 C N -1.490 117.774 119.300 -0.059 0.000 2.469 446 C HA 0.129 4.589 4.460 0.000 0.000 0.309 446 C C 2.505 177.476 174.990 -0.032 0.000 1.385 446 C CA -0.228 58.760 59.018 -0.049 0.000 1.890 446 C CB -0.114 27.588 27.740 -0.063 0.000 2.245 446 C HN 0.482 nan 8.230 nan 0.000 0.530 447 E N 1.807 121.988 120.200 -0.033 0.000 1.998 447 E HA -0.164 4.186 4.350 0.000 0.000 0.195 447 E C 1.468 178.057 176.600 -0.018 0.000 0.994 447 E CA 1.187 57.572 56.400 -0.025 0.000 0.835 447 E CB -0.818 28.866 29.700 -0.027 0.000 0.786 447 E HN 0.662 nan 8.360 nan 0.000 0.467 448 Q N 1.293 121.082 119.800 -0.019 0.000 2.307 448 Q HA 0.051 4.391 4.340 0.000 0.000 0.216 448 Q C -0.353 175.642 176.000 -0.008 0.000 0.931 448 Q CA -0.000 55.794 55.803 -0.015 0.000 0.953 448 Q CB -0.387 28.338 28.738 -0.021 0.000 1.006 448 Q HN 0.150 nan 8.270 nan 0.000 0.472 449 K N 0.716 121.115 120.400 -0.002 0.000 3.371 449 K HA -0.235 4.085 4.320 0.000 0.000 0.263 449 K C -0.448 176.162 176.600 0.017 0.000 0.829 449 K CA 0.372 56.668 56.287 0.015 0.000 0.606 449 K CB -1.520 30.994 32.500 0.024 0.000 1.552 449 K HN 0.396 nan 8.250 nan 0.000 0.465 450 L N 0.383 121.610 121.223 0.006 0.000 2.456 450 L HA 0.324 4.664 4.340 0.000 0.000 0.257 450 L C 0.862 177.699 176.870 -0.054 0.000 1.162 450 L CA -0.363 54.460 54.840 -0.028 0.000 0.808 450 L CB 0.665 42.701 42.059 -0.039 0.000 1.136 450 L HN 0.141 nan 8.230 nan 0.000 0.466 451 R N 0.483 120.844 120.500 -0.232 0.000 2.734 451 R HA 0.445 4.785 4.340 0.000 0.000 0.271 451 R C -2.628 173.181 176.300 -0.819 0.000 1.021 451 R CA -2.049 53.729 56.100 -0.536 0.000 0.893 451 R CB 0.735 30.809 30.300 -0.376 0.000 1.244 451 R HN 0.260 nan 8.270 nan 0.000 0.464 452 P HA 0.012 nan 4.420 nan 0.000 0.267 452 P C -0.450 176.514 177.300 -0.560 0.000 1.201 452 P CA -0.034 62.298 63.100 -1.281 0.000 0.775 452 P CB 0.433 30.904 31.700 -2.049 0.000 0.854 453 N N 1.596 120.124 118.700 -0.287 0.000 2.430 453 N HA 0.181 4.921 4.740 0.000 0.000 0.265 453 N C -0.752 174.818 175.510 0.100 0.000 1.100 453 N CA -0.094 52.924 53.050 -0.053 0.000 0.961 453 N CB -0.128 38.316 38.487 -0.071 0.000 1.075 453 N HN 0.226 nan 8.380 nan 0.000 0.478 454 I N 5.230 125.842 120.570 0.070 0.000 2.301 454 I HA 0.278 4.448 4.170 0.000 0.000 0.292 454 I C -1.631 174.342 176.117 -0.240 0.000 1.046 454 I CA -1.853 59.437 61.300 -0.017 0.000 1.282 454 I CB 0.949 39.098 38.000 0.248 0.000 1.409 454 I HN 0.456 nan 8.210 nan 0.000 0.484 455 P HA 0.105 nan 4.420 nan 0.000 0.281 455 P C -0.220 176.928 177.300 -0.253 0.000 1.274 455 P CA 0.123 62.896 63.100 -0.545 0.000 0.794 455 P CB 0.583 31.692 31.700 -0.986 0.000 1.201 456 N N -1.602 117.007 118.700 -0.151 0.000 2.516 456 N HA 0.021 4.761 4.740 0.000 0.000 0.197 456 N C 1.367 176.912 175.510 0.059 0.000 1.064 456 N CA -0.158 52.884 53.050 -0.013 0.000 0.866 456 N CB -0.373 38.104 38.487 -0.017 0.000 1.255 456 N HN 0.326 nan 8.380 nan 0.000 0.447 457 R N 0.175 120.700 120.500 0.042 0.000 2.355 457 R HA -0.071 4.269 4.340 0.000 0.000 0.219 457 R C 0.294 176.754 176.300 0.267 0.000 1.107 457 R CA 0.849 57.020 56.100 0.118 0.000 1.021 457 R CB -0.456 29.904 30.300 0.100 0.000 0.852 457 R HN 0.264 nan 8.270 nan 0.000 0.475 458 W N 1.096 122.397 121.300 0.002 0.000 3.047 458 W HA 0.134 4.794 4.660 0.000 0.000 0.250 458 W C 1.510 178.029 176.519 0.000 0.000 1.314 458 W CA -0.016 57.328 57.345 -0.001 0.000 1.540 458 W CB 0.053 29.518 29.460 0.009 0.000 1.127 458 W HN 0.143 nan 8.180 nan 0.000 0.679 459 Q N -0.375 119.554 119.800 0.214 0.000 2.392 459 Q HA 0.002 4.342 4.340 0.000 0.000 0.203 459 Q C 2.065 178.112 176.000 0.078 0.000 0.917 459 Q CA 0.973 56.851 55.803 0.125 0.000 0.939 459 Q CB -0.111 28.686 28.738 0.098 0.000 1.063 459 Q HN 0.325 nan 8.270 nan 0.000 0.516 460 S N 0.629 116.376 115.700 0.078 0.000 2.354 460 S HA -0.080 4.390 4.470 0.000 0.000 0.200 460 S C 1.405 176.021 174.600 0.026 0.000 1.055 460 S CA 0.508 58.736 58.200 0.047 0.000 1.077 460 S CB -0.958 62.270 63.200 0.046 0.000 0.992 460 S HN 0.490 nan 8.310 nan 0.000 0.423 461 C N 2.628 121.937 119.300 0.015 0.000 2.648 461 C HA 0.506 4.966 4.460 0.000 0.000 0.419 461 C C 1.808 176.783 174.990 -0.026 0.000 1.352 461 C CA -0.116 58.896 59.018 -0.010 0.000 1.816 461 C CB 0.065 27.791 27.740 -0.023 0.000 2.598 461 C HN 0.806 nan 8.230 nan 0.000 0.598 462 E N 3.754 123.938 120.200 -0.027 0.000 2.110 462 E HA -0.265 4.085 4.350 0.000 0.000 0.225 462 E C 2.114 178.677 176.600 -0.062 0.000 1.063 462 E CA 3.094 59.473 56.400 -0.035 0.000 0.906 462 E CB -0.745 28.935 29.700 -0.033 0.000 0.795 462 E HN 1.040 nan 8.360 nan 0.000 0.479 463 A N 0.602 123.372 122.820 -0.085 0.000 1.883 463 A HA -0.307 4.013 4.320 0.000 0.000 0.222 463 A C 2.286 179.765 177.584 -0.174 0.000 1.339 463 A CA 2.516 54.475 52.037 -0.129 0.000 0.692 463 A CB -1.307 17.607 19.000 -0.143 0.000 0.845 463 A HN 0.426 nan 8.150 nan 0.000 0.467 464 L N -0.763 120.339 121.223 -0.202 0.000 2.043 464 L HA -0.194 4.146 4.340 0.000 0.000 0.212 464 L C 2.674 179.454 176.870 -0.150 0.000 1.075 464 L CA 2.336 56.998 54.840 -0.296 0.000 0.752 464 L CB -1.299 40.589 42.059 -0.286 0.000 0.891 464 L HN 0.566 nan 8.230 nan 0.000 0.432 465 R N -0.477 119.990 120.500 -0.055 0.000 2.096 465 R HA -0.135 4.205 4.340 0.000 0.000 0.235 465 R C 2.188 178.474 176.300 -0.024 0.000 1.127 465 R CA 1.431 57.531 56.100 0.001 0.000 0.968 465 R CB 0.033 30.339 30.300 0.011 0.000 0.861 465 R HN 0.225 nan 8.270 nan 0.000 0.440 466 V N 1.162 121.040 119.914 -0.059 0.000 2.261 466 V HA -0.300 3.820 4.120 0.000 0.000 0.246 466 V C 2.622 178.669 176.094 -0.079 0.000 1.047 466 V CA 1.612 63.875 62.300 -0.061 0.000 1.015 466 V CB -0.437 31.341 31.823 -0.075 0.000 0.642 466 V HN 0.306 nan 8.190 nan 0.000 0.446 467 M N 0.162 119.679 119.600 -0.139 0.000 2.073 467 M HA -0.211 4.269 4.480 0.000 0.000 0.258 467 M C 2.478 178.721 176.300 -0.095 0.000 1.070 467 M CA 2.494 57.694 55.300 -0.166 0.000 1.103 467 M CB -1.460 30.948 32.600 -0.321 0.000 1.321 467 M HN 0.432 nan 8.290 nan 0.000 0.405 468 A N 0.017 122.801 122.820 -0.059 0.000 1.940 468 A HA -0.235 4.085 4.320 0.000 0.000 0.219 468 A C 2.214 179.789 177.584 -0.015 0.000 1.176 468 A CA 2.275 54.352 52.037 0.067 0.000 0.631 468 A CB -0.610 18.522 19.000 0.220 0.000 0.814 468 A HN 0.410 nan 8.150 nan 0.000 0.446 469 K N 0.312 120.698 120.400 -0.022 0.000 2.026 469 K HA -0.032 4.288 4.320 0.000 0.000 0.208 469 K C 1.605 178.146 176.600 -0.099 0.000 1.048 469 K CA 1.789 58.055 56.287 -0.036 0.000 0.929 469 K CB -0.605 31.887 32.500 -0.013 0.000 0.713 469 K HN 0.483 nan 8.250 nan 0.000 0.439 470 I N 0.245 120.762 120.570 -0.090 0.000 2.286 470 I HA -0.305 3.865 4.170 0.000 0.000 0.248 470 I C 2.370 178.315 176.117 -0.287 0.000 1.115 470 I CA 1.356 62.591 61.300 -0.108 0.000 1.392 470 I CB -0.203 37.819 38.000 0.036 0.000 1.065 470 I HN 0.245 nan 8.210 nan 0.000 0.418 471 M N -0.046 119.327 119.600 -0.378 0.000 2.065 471 M HA -0.246 4.234 4.480 0.000 0.000 0.259 471 M C 2.474 178.063 176.300 -1.185 0.000 1.071 471 M CA 2.002 56.736 55.300 -0.944 0.000 1.109 471 M CB -0.509 31.531 32.600 -0.933 0.000 1.313 471 M HN 0.079 nan 8.290 nan 0.000 0.408 472 R N 0.206 120.327 120.500 -0.631 0.000 2.127 472 R HA -0.147 4.193 4.340 0.000 0.000 0.238 472 R C 1.720 177.633 176.300 -0.645 0.000 1.134 472 R CA 1.289 57.172 56.100 -0.363 0.000 0.975 472 R CB -0.427 29.816 30.300 -0.095 0.000 0.865 472 R HN 0.557 nan 8.270 nan 0.000 0.447 473 E N -0.479 119.334 120.200 -0.644 0.000 2.481 473 E HA -0.062 4.288 4.350 0.000 0.000 0.195 473 E C 1.381 177.606 176.600 -0.625 0.000 1.047 473 E CA 0.375 56.277 56.400 -0.830 0.000 0.867 473 E CB 0.206 29.723 29.700 -0.305 0.000 0.858 473 E HN 0.356 nan 8.360 nan 0.000 0.513 474 C N -0.092 118.886 119.300 -0.537 0.000 2.611 474 C HA 0.067 4.527 4.460 0.000 0.000 0.282 474 C C 1.635 176.626 174.990 0.002 0.000 1.321 474 C CA -0.486 58.353 59.018 -0.298 0.000 1.747 474 C CB -0.561 26.928 27.740 -0.419 0.000 2.124 474 C HN 0.576 nan 8.230 nan 0.000 0.531 475 W N -0.004 121.224 121.300 -0.120 0.000 3.256 475 W HA 0.290 4.950 4.660 0.000 0.000 0.269 475 W C 0.581 177.193 176.519 0.156 0.000 1.310 475 W CA -1.268 56.127 57.345 0.083 0.000 1.673 475 W CB -1.527 27.943 29.460 0.017 0.000 1.115 475 W HN 0.382 nan 8.180 nan 0.000 0.686 476 Y N 0.897 121.370 120.300 0.289 0.000 2.895 476 Y HA -0.028 4.522 4.550 0.000 0.000 0.334 476 Y C 1.928 177.916 175.900 0.147 0.000 1.261 476 Y CA 0.123 58.330 58.100 0.179 0.000 1.560 476 Y CB 0.510 39.035 38.460 0.108 0.000 1.253 476 Y HN -0.074 nan 8.280 nan 0.000 0.582 477 A N 3.286 126.269 122.820 0.271 0.000 1.917 477 A HA -0.240 4.080 4.320 0.000 0.000 0.219 477 A C 1.231 178.870 177.584 0.092 0.000 1.182 477 A CA 1.387 53.502 52.037 0.130 0.000 0.633 477 A CB -0.356 18.691 19.000 0.077 0.000 0.819 477 A HN 0.764 nan 8.150 nan 0.000 0.448 478 N N 0.311 119.073 118.700 0.103 0.000 2.411 478 N HA 0.220 4.960 4.740 0.000 0.000 0.259 478 N C 1.182 176.753 175.510 0.102 0.000 1.103 478 N CA 0.655 53.741 53.050 0.060 0.000 0.954 478 N CB 1.217 39.715 38.487 0.017 0.000 1.085 478 N HN 0.158 nan 8.380 nan 0.000 0.485 479 G N 3.387 112.222 108.800 0.058 0.000 2.476 479 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 479 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 479 G C 1.364 176.310 174.900 0.077 0.000 1.164 479 G CA 1.103 46.242 45.100 0.064 0.000 0.768 479 G HN 0.716 nan 8.290 nan 0.000 0.560 480 A N 0.862 123.711 122.820 0.048 0.000 2.042 480 A HA 0.161 4.481 4.320 0.000 0.000 0.222 480 A C 2.628 180.254 177.584 0.071 0.000 1.167 480 A CA 2.321 54.384 52.037 0.043 0.000 0.649 480 A CB -0.511 18.503 19.000 0.023 0.000 0.809 480 A HN 0.939 nan 8.150 nan 0.000 0.457 481 A N -0.875 122.012 122.820 0.111 0.000 2.178 481 A HA 0.193 4.513 4.320 0.000 0.000 0.211 481 A C 1.261 179.059 177.584 0.356 0.000 1.157 481 A CA -0.160 51.976 52.037 0.164 0.000 0.780 481 A CB -0.062 18.939 19.000 0.000 0.000 0.828 481 A HN 0.545 nan 8.150 nan 0.000 0.476 482 R N -0.325 120.336 120.500 0.269 0.000 2.582 482 R HA 0.461 4.801 4.340 0.000 0.000 0.271 482 R C -0.346 176.012 176.300 0.097 0.000 1.078 482 R CA -0.451 55.749 56.100 0.167 0.000 1.127 482 R CB 0.433 30.800 30.300 0.112 0.000 1.038 482 R HN 0.318 nan 8.270 nan 0.000 0.500 483 L N 0.676 121.923 121.223 0.039 0.000 2.474 483 L HA 0.134 4.474 4.340 0.000 0.000 0.259 483 L C 0.890 177.782 176.870 0.037 0.000 1.232 483 L CA -0.006 54.853 54.840 0.032 0.000 0.821 483 L CB 0.189 42.246 42.059 -0.002 0.000 1.108 483 L HN 0.721 nan 8.230 nan 0.000 0.495 484 T N -2.329 112.252 114.554 0.045 0.000 2.929 484 T HA 0.510 4.860 4.350 0.000 0.000 0.284 484 T C 0.861 175.599 174.700 0.063 0.000 1.014 484 T CA -0.318 61.822 62.100 0.066 0.000 1.051 484 T CB 1.789 70.696 68.868 0.065 0.000 1.028 484 T HN 0.623 nan 8.240 nan 0.000 0.485 485 A N 1.988 124.863 122.820 0.092 0.000 1.892 485 A HA -0.045 4.275 4.320 0.000 0.000 0.218 485 A C 2.189 179.798 177.584 0.041 0.000 1.188 485 A CA 1.463 53.523 52.037 0.038 0.000 0.631 485 A CB -1.089 17.898 19.000 -0.021 0.000 0.822 485 A HN 0.910 nan 8.150 nan 0.000 0.447 486 L N -1.184 120.072 121.223 0.055 0.000 1.990 486 L HA -0.262 4.078 4.340 0.000 0.000 0.213 486 L C 2.746 179.642 176.870 0.044 0.000 1.072 486 L CA 2.566 57.434 54.840 0.047 0.000 0.755 486 L CB -0.485 41.604 42.059 0.050 0.000 0.889 486 L HN 0.460 nan 8.230 nan 0.000 0.432 487 R N 0.432 120.958 120.500 0.043 0.000 2.097 487 R HA -0.210 4.130 4.340 0.000 0.000 0.236 487 R C 2.106 178.429 176.300 0.038 0.000 1.135 487 R CA 2.158 58.280 56.100 0.038 0.000 0.934 487 R CB -0.872 29.450 30.300 0.037 0.000 0.846 487 R HN 0.451 nan 8.270 nan 0.000 0.431 488 I N 0.774 121.369 120.570 0.042 0.000 2.163 488 I HA -0.337 3.833 4.170 0.000 0.000 0.243 488 I C 2.550 178.710 176.117 0.071 0.000 1.085 488 I CA 1.824 63.160 61.300 0.059 0.000 1.347 488 I CB -0.478 37.564 38.000 0.070 0.000 1.044 488 I HN 0.299 nan 8.210 nan 0.000 0.408 489 K N 1.723 122.163 120.400 0.067 0.000 2.032 489 K HA -0.288 4.032 4.320 0.000 0.000 0.209 489 K C 2.234 178.859 176.600 0.043 0.000 1.048 489 K CA 1.955 58.279 56.287 0.062 0.000 0.927 489 K CB -0.151 32.384 32.500 0.058 0.000 0.712 489 K HN 0.130 nan 8.250 nan 0.000 0.441 490 K N 0.017 120.439 120.400 0.038 0.000 2.063 490 K HA -0.151 4.169 4.320 0.000 0.000 0.208 490 K C 2.138 178.750 176.600 0.019 0.000 1.048 490 K CA 2.027 58.331 56.287 0.028 0.000 0.928 490 K CB -0.253 32.263 32.500 0.028 0.000 0.713 490 K HN 0.402 nan 8.250 nan 0.000 0.442 491 T N -0.682 113.885 114.554 0.021 0.000 2.985 491 T HA -0.063 4.287 4.350 0.000 0.000 0.266 491 T C 1.667 176.366 174.700 -0.001 0.000 1.076 491 T CA 0.503 62.609 62.100 0.010 0.000 1.135 491 T CB 0.004 68.880 68.868 0.013 0.000 0.890 491 T HN 0.081 nan 8.240 nan 0.000 0.480 492 L N 1.323 122.548 121.223 0.004 0.000 2.240 492 L HA 0.321 4.661 4.340 0.000 0.000 0.211 492 L C 2.792 179.648 176.870 -0.025 0.000 1.106 492 L CA 1.370 56.198 54.840 -0.021 0.000 0.793 492 L CB -0.946 41.107 42.059 -0.010 0.000 0.927 492 L HN 0.402 nan 8.230 nan 0.000 0.446 493 S N -1.445 114.251 115.700 -0.005 0.000 2.395 493 S HA -0.193 4.278 4.470 0.000 0.000 0.225 493 S C 1.960 176.554 174.600 -0.010 0.000 1.027 493 S CA 1.058 59.255 58.200 -0.005 0.000 0.965 493 S CB -0.019 63.186 63.200 0.009 0.000 0.812 493 S HN 0.526 nan 8.310 nan 0.000 0.482 494 Q N -0.152 119.644 119.800 -0.007 0.000 2.124 494 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 494 Q C 2.083 178.073 176.000 -0.017 0.000 0.977 494 Q CA 1.501 57.299 55.803 -0.008 0.000 0.850 494 Q CB -0.198 28.538 28.738 -0.004 0.000 0.901 494 Q HN 0.536 nan 8.270 nan 0.000 0.429 495 L N 0.070 121.277 121.223 -0.026 0.000 2.027 495 L HA -0.148 4.192 4.340 0.000 0.000 0.206 495 L C 2.290 179.134 176.870 -0.042 0.000 1.074 495 L CA 2.352 57.169 54.840 -0.038 0.000 0.745 495 L CB -0.818 41.209 42.059 -0.054 0.000 0.898 495 L HN 0.255 nan 8.230 nan 0.000 0.433 496 S N -1.247 114.427 115.700 -0.045 0.000 2.368 496 S HA -0.298 4.172 4.470 0.000 0.000 0.224 496 S C 1.977 176.557 174.600 -0.033 0.000 1.029 496 S CA 1.155 59.328 58.200 -0.045 0.000 0.988 496 S CB -0.926 62.245 63.200 -0.047 0.000 0.838 496 S HN 0.682 nan 8.310 nan 0.000 0.462 497 Q N 0.899 120.684 119.800 -0.025 0.000 2.443 497 Q HA -0.074 4.266 4.340 0.000 0.000 0.213 497 Q C 1.215 177.205 176.000 -0.018 0.000 0.982 497 Q CA 0.950 56.742 55.803 -0.018 0.000 0.894 497 Q CB -0.188 28.543 28.738 -0.012 0.000 0.947 497 Q HN 0.714 nan 8.270 nan 0.000 0.480 498 Q N -0.695 119.091 119.800 -0.022 0.000 2.211 498 Q HA 0.080 4.420 4.340 0.000 0.000 0.231 498 Q C -0.130 175.856 176.000 -0.024 0.000 0.865 498 Q CA 0.080 55.871 55.803 -0.021 0.000 0.997 498 Q CB 0.744 29.470 28.738 -0.021 0.000 1.101 498 Q HN 0.398 nan 8.270 nan 0.000 0.468 499 E N -1.175 119.009 120.200 -0.027 0.000 2.439 499 E HA 0.181 4.531 4.350 0.000 0.000 0.185 499 E C 0.324 176.908 176.600 -0.028 0.000 0.959 499 E CA 0.152 56.535 56.400 -0.029 0.000 1.481 499 E CB 1.386 31.063 29.700 -0.038 0.000 2.277 499 E HN 0.277 nan 8.360 nan 0.000 0.950 500 G N 0.000 108.784 108.800 -0.027 0.000 5.446 500 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 500 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925