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 1ias_1_E 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 0.000 176.185 176.117 0.113 0.000 1.063 171 I CA 0.000 61.371 61.300 0.119 0.000 1.566 171 I CB 0.000 38.129 38.000 0.215 0.000 1.214 172 S N 3.107 118.863 115.700 0.093 0.000 2.738 172 S HA 0.672 5.142 4.470 0.000 0.000 0.284 172 S C -0.116 174.520 174.600 0.060 0.000 1.146 172 S CA -0.797 57.441 58.200 0.064 0.000 0.997 172 S CB 1.283 64.509 63.200 0.044 0.000 1.081 172 S HN 0.482 nan 8.310 nan 0.000 0.553 173 E N 0.070 120.287 120.200 0.029 0.000 2.459 173 E HA 0.400 4.750 4.350 0.000 0.000 0.264 173 E C 1.449 178.057 176.600 0.013 0.000 1.055 173 E CA 1.382 57.787 56.400 0.007 0.000 0.957 173 E CB -0.379 29.319 29.700 -0.004 0.000 0.952 173 E HN 1.103 nan 8.360 nan 0.000 0.448 174 G N 2.060 110.856 108.800 -0.006 0.000 2.302 174 G HA2 -0.350 3.611 3.960 0.000 0.000 0.263 174 G HA3 -0.350 3.611 3.960 0.000 0.000 0.263 174 G C 0.571 175.491 174.900 0.033 0.000 0.995 174 G CA 0.609 45.710 45.100 0.001 0.000 0.622 174 G HN 0.584 nan 8.290 nan 0.000 0.538 175 T N 2.169 116.769 114.554 0.077 0.000 2.940 175 T HA 0.470 4.820 4.350 0.000 0.000 0.309 175 T C 0.810 175.642 174.700 0.219 0.000 1.056 175 T CA 1.063 63.254 62.100 0.152 0.000 1.137 175 T CB 1.084 70.086 68.868 0.224 0.000 0.976 175 T HN 1.057 nan 8.240 nan 0.000 0.547 176 T N 0.725 115.417 114.554 0.231 0.000 2.930 176 T HA 0.483 4.833 4.350 0.000 0.000 0.290 176 T C 1.098 176.007 174.700 0.348 0.000 1.052 176 T CA -1.056 61.219 62.100 0.291 0.000 1.017 176 T CB 1.255 70.206 68.868 0.138 0.000 1.137 176 T HN 0.220 nan 8.240 nan 0.000 0.511 177 L N 1.068 122.533 121.223 0.403 0.000 2.013 177 L HA 0.005 4.345 4.340 0.000 0.000 0.212 177 L C 2.444 179.365 176.870 0.086 0.000 1.073 177 L CA 2.019 56.970 54.840 0.184 0.000 0.753 177 L CB -1.041 41.141 42.059 0.205 0.000 0.890 177 L HN 0.778 nan 8.230 nan 0.000 0.432 178 K N 0.057 120.518 120.400 0.102 0.000 2.034 178 K HA -0.207 4.113 4.320 0.000 0.000 0.214 178 K C 1.901 178.559 176.600 0.097 0.000 1.051 178 K CA 1.964 58.301 56.287 0.083 0.000 0.931 178 K CB -0.626 31.913 32.500 0.064 0.000 0.715 178 K HN 0.448 nan 8.250 nan 0.000 0.446 179 D N 0.245 120.694 120.400 0.082 0.000 2.116 179 D HA -0.196 4.444 4.640 0.000 0.000 0.193 179 D C 1.985 178.348 176.300 0.105 0.000 0.998 179 D CA 1.282 55.330 54.000 0.080 0.000 0.836 179 D CB -0.189 40.649 40.800 0.064 0.000 0.951 179 D HN 0.140 nan 8.370 nan 0.000 0.449 180 L N 0.697 121.952 121.223 0.052 0.000 1.970 180 L HA -0.192 4.148 4.340 0.000 0.000 0.212 180 L C 2.739 179.618 176.870 0.015 0.000 1.071 180 L CA 0.961 55.800 54.840 -0.002 0.000 0.751 180 L CB -0.500 41.489 42.059 -0.118 0.000 0.889 180 L HN 0.020 nan 8.230 nan 0.000 0.432 181 I N -1.233 119.344 120.570 0.011 0.000 2.118 181 I HA -0.401 3.769 4.170 0.000 0.000 0.241 181 I C 2.611 178.758 176.117 0.050 0.000 1.070 181 I CA 1.840 63.148 61.300 0.013 0.000 1.327 181 I CB -0.541 37.469 38.000 0.015 0.000 1.034 181 I HN 0.209 nan 8.210 nan 0.000 0.405 182 Y N 1.918 122.211 120.300 -0.011 0.000 2.151 182 Y HA -0.357 4.193 4.550 0.000 0.000 0.284 182 Y C 2.309 178.207 175.900 -0.004 0.000 1.166 182 Y CA 1.997 60.095 58.100 -0.004 0.000 1.163 182 Y CB -0.276 38.186 38.460 0.002 0.000 0.974 182 Y HN 0.225 nan 8.280 nan 0.000 0.511 183 D N 0.179 120.685 120.400 0.177 0.000 2.097 183 D HA -0.217 4.423 4.640 0.000 0.000 0.195 183 D C 2.316 178.602 176.300 -0.024 0.000 0.989 183 D CA 2.077 56.131 54.000 0.090 0.000 0.827 183 D CB -0.424 40.441 40.800 0.108 0.000 0.966 183 D HN 0.639 nan 8.370 nan 0.000 0.456 184 M N -0.096 119.490 119.600 -0.024 0.000 2.132 184 M HA -0.073 4.407 4.480 0.000 0.000 0.263 184 M C 2.079 178.339 176.300 -0.065 0.000 1.065 184 M CA 1.420 56.700 55.300 -0.033 0.000 1.122 184 M CB -0.967 31.623 32.600 -0.018 0.000 1.365 184 M HN -0.281 nan 8.290 nan 0.000 0.411 185 T N 1.410 115.903 114.554 -0.101 0.000 2.720 185 T HA -0.110 4.240 4.350 0.000 0.000 0.268 185 T C 1.659 176.246 174.700 -0.188 0.000 1.037 185 T CA 2.168 64.187 62.100 -0.135 0.000 1.144 185 T CB -0.459 68.308 68.868 -0.167 0.000 0.864 185 T HN 0.546 nan 8.240 nan 0.000 0.444 186 T N 0.727 115.103 114.554 -0.297 0.000 2.754 186 T HA 0.011 4.361 4.350 0.000 0.000 0.238 186 T C 2.254 176.873 174.700 -0.135 0.000 1.091 186 T CA 1.064 62.988 62.100 -0.293 0.000 1.358 186 T CB -0.607 67.971 68.868 -0.483 0.000 1.006 186 T HN 0.265 nan 8.240 nan 0.000 0.411 187 S N 0.193 115.840 115.700 -0.088 0.000 2.356 187 S HA 0.178 4.648 4.470 0.000 0.000 0.219 187 S C 1.482 176.067 174.600 -0.025 0.000 1.036 187 S CA 0.678 58.857 58.200 -0.034 0.000 0.965 187 S CB -1.062 62.137 63.200 -0.001 0.000 0.864 187 S HN 0.689 nan 8.310 nan 0.000 0.471 188 G N 1.933 110.721 108.800 -0.021 0.000 2.641 188 G HA2 -0.035 3.925 3.960 0.000 0.000 0.293 188 G HA3 -0.035 3.925 3.960 0.000 0.000 0.293 188 G C 0.782 175.674 174.900 -0.013 0.000 0.541 188 G CA 0.579 45.672 45.100 -0.012 0.000 1.196 188 G HN 0.455 nan 8.290 nan 0.000 0.237 189 S N 2.376 118.071 115.700 -0.008 0.000 2.359 189 S HA -0.054 4.416 4.470 0.000 0.000 0.224 189 S C 2.018 176.614 174.600 -0.006 0.000 1.035 189 S CA 0.802 58.997 58.200 -0.008 0.000 1.018 189 S CB -0.255 62.942 63.200 -0.005 0.000 0.876 189 S HN 1.003 nan 8.310 nan 0.000 0.448 190 G N 1.616 110.413 108.800 -0.005 0.000 2.272 190 G HA2 0.246 4.206 3.960 0.000 0.000 0.247 190 G HA3 0.246 4.206 3.960 0.000 0.000 0.247 190 G C 0.947 175.846 174.900 -0.001 0.000 1.272 190 G CA 0.368 45.465 45.100 -0.005 0.000 0.921 190 G HN 0.393 nan 8.290 nan 0.000 0.495 191 S N 1.897 117.596 115.700 -0.003 0.000 2.441 191 S HA -0.092 4.378 4.470 0.000 0.000 0.249 191 S C 1.286 175.901 174.600 0.024 0.000 1.097 191 S CA 1.844 60.049 58.200 0.008 0.000 1.080 191 S CB -0.444 62.755 63.200 -0.001 0.000 0.914 191 S HN 1.662 nan 8.310 nan 0.000 0.464 192 G N -0.841 107.977 108.800 0.029 0.000 2.827 192 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 192 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 192 G C -0.881 174.034 174.900 0.025 0.000 1.362 192 G CA -0.909 44.217 45.100 0.043 0.000 0.809 192 G HN 0.408 nan 8.290 nan 0.000 0.522 193 L N 0.783 122.013 121.223 0.012 0.000 2.558 193 L HA 0.102 4.442 4.340 0.000 0.000 0.301 193 L C -1.906 174.964 176.870 0.001 0.000 1.267 193 L CA -0.716 54.117 54.840 -0.012 0.000 0.854 193 L CB -0.104 41.923 42.059 -0.053 0.000 1.103 193 L HN 0.207 nan 8.230 nan 0.000 0.522 194 P HA 0.055 nan 4.420 nan 0.000 0.271 194 P C 0.411 177.714 177.300 0.004 0.000 1.216 194 P CA -0.432 62.669 63.100 0.002 0.000 0.771 194 P CB 0.653 32.353 31.700 0.000 0.000 0.864 195 L N 3.254 124.486 121.223 0.015 0.000 2.051 195 L HA -0.226 4.114 4.340 0.000 0.000 0.214 195 L C 2.146 179.025 176.870 0.015 0.000 1.076 195 L CA 1.831 56.685 54.840 0.024 0.000 0.758 195 L CB -1.411 40.668 42.059 0.033 0.000 0.890 195 L HN 0.414 nan 8.230 nan 0.000 0.433 196 L N -1.210 120.019 121.223 0.010 0.000 2.079 196 L HA -0.166 4.174 4.340 0.000 0.000 0.210 196 L C 2.311 179.178 176.870 -0.005 0.000 1.081 196 L CA 1.522 56.365 54.840 0.006 0.000 0.752 196 L CB -0.374 41.690 42.059 0.008 0.000 0.896 196 L HN 0.056 nan 8.230 nan 0.000 0.433 197 V N -0.725 119.178 119.914 -0.017 0.000 2.379 197 V HA -0.261 3.859 4.120 0.000 0.000 0.245 197 V C 2.502 178.546 176.094 -0.082 0.000 1.044 197 V CA 1.793 64.065 62.300 -0.046 0.000 1.036 197 V CB -0.702 31.086 31.823 -0.059 0.000 0.664 197 V HN 0.525 nan 8.190 nan 0.000 0.453 198 Q N -0.041 119.721 119.800 -0.063 0.000 2.061 198 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 198 Q C 2.439 178.411 176.000 -0.047 0.000 0.984 198 Q CA 2.131 57.892 55.803 -0.070 0.000 0.846 198 Q CB -0.292 28.440 28.738 -0.010 0.000 0.902 198 Q HN 0.520 nan 8.270 nan 0.000 0.421 199 R N 0.426 120.916 120.500 -0.016 0.000 2.080 199 R HA -0.137 4.203 4.340 0.000 0.000 0.236 199 R C 2.174 178.460 176.300 -0.023 0.000 1.137 199 R CA 2.263 58.354 56.100 -0.015 0.000 0.943 199 R CB -0.718 29.579 30.300 -0.005 0.000 0.846 199 R HN 0.141 nan 8.270 nan 0.000 0.431 200 T N 1.026 115.575 114.554 -0.009 0.000 2.684 200 T HA -0.129 4.221 4.350 0.000 0.000 0.267 200 T C 1.830 176.568 174.700 0.064 0.000 1.036 200 T CA 1.784 63.904 62.100 0.032 0.000 1.148 200 T CB -0.248 68.650 68.868 0.051 0.000 0.863 200 T HN 0.186 nan 8.240 nan 0.000 0.436 201 I N 1.344 121.877 120.570 -0.062 0.000 2.076 201 I HA -0.233 3.937 4.170 0.000 0.000 0.237 201 I C 2.999 179.125 176.117 0.014 0.000 1.059 201 I CA 1.309 62.479 61.300 -0.216 0.000 1.317 201 I CB -0.736 36.956 38.000 -0.513 0.000 1.037 201 I HN 0.207 nan 8.210 nan 0.000 0.398 202 A N 1.134 123.955 122.820 0.001 0.000 1.869 202 A HA -0.261 4.059 4.320 0.000 0.000 0.218 202 A C 2.230 179.820 177.584 0.009 0.000 1.203 202 A CA 1.985 54.070 52.037 0.079 0.000 0.638 202 A CB -0.852 18.155 19.000 0.012 0.000 0.831 202 A HN 0.410 nan 8.150 nan 0.000 0.450 203 R N -1.246 119.213 120.500 -0.067 0.000 2.328 203 R HA 0.054 4.394 4.340 0.000 0.000 0.206 203 R C 0.712 177.025 176.300 0.021 0.000 0.990 203 R CA 0.951 56.988 56.100 -0.104 0.000 1.085 203 R CB -0.276 29.957 30.300 -0.112 0.000 0.998 203 R HN 0.456 nan 8.270 nan 0.000 0.484 204 T N -0.229 114.413 114.554 0.145 0.000 3.087 204 T HA 0.306 4.656 4.350 0.000 0.000 0.283 204 T C 0.436 175.293 174.700 0.261 0.000 0.956 204 T CA -0.302 61.916 62.100 0.197 0.000 0.894 204 T CB 0.386 69.419 68.868 0.274 0.000 1.160 204 T HN -0.009 nan 8.240 nan 0.000 0.532 205 I N 1.576 122.348 120.570 0.337 0.000 2.882 205 I HA 0.250 4.420 4.170 0.000 0.000 0.286 205 I C -0.303 175.939 176.117 0.207 0.000 1.139 205 I CA -0.269 61.236 61.300 0.341 0.000 1.379 205 I CB 1.231 39.462 38.000 0.385 0.000 1.410 205 I HN -0.159 nan 8.210 nan 0.000 0.594 206 V N 6.225 126.220 119.914 0.134 0.000 2.409 206 V HA 0.289 4.409 4.120 0.000 0.000 0.290 206 V C 0.055 176.186 176.094 0.061 0.000 1.017 206 V CA -0.644 61.703 62.300 0.078 0.000 0.841 206 V CB 1.365 33.205 31.823 0.028 0.000 1.003 206 V HN 0.418 nan 8.190 nan 0.000 0.426 207 L N 4.332 125.583 121.223 0.047 0.000 2.456 207 L HA 0.218 4.558 4.340 0.000 0.000 0.272 207 L C 1.134 178.065 176.870 0.102 0.000 1.189 207 L CA -0.029 54.830 54.840 0.031 0.000 0.846 207 L CB 0.656 42.640 42.059 -0.126 0.000 1.111 207 L HN 0.671 nan 8.230 nan 0.000 0.475 208 Q N 2.136 122.027 119.800 0.150 0.000 2.205 208 Q HA 0.152 4.492 4.340 0.000 0.000 0.193 208 Q C -0.189 175.942 176.000 0.219 0.000 0.995 208 Q CA 0.735 56.611 55.803 0.122 0.000 0.842 208 Q CB 0.314 29.072 28.738 0.034 0.000 0.941 208 Q HN 0.768 nan 8.270 nan 0.000 0.515 209 E N -1.092 119.241 120.200 0.223 0.000 2.447 209 E HA 0.403 4.753 4.350 0.000 0.000 0.279 209 E C -1.185 175.256 176.600 -0.264 0.000 1.053 209 E CA -0.647 55.800 56.400 0.079 0.000 0.840 209 E CB 0.693 30.381 29.700 -0.019 0.000 1.409 209 E HN -0.007 nan 8.360 nan 0.000 0.461 210 S N -0.470 114.703 115.700 -0.878 0.000 2.579 210 S HA 0.322 4.792 4.470 0.000 0.000 0.275 210 S C 0.491 174.830 174.600 -0.434 0.000 1.345 210 S CA -0.227 57.315 58.200 -1.097 0.000 1.031 210 S CB 0.004 62.533 63.200 -1.119 0.000 0.892 210 S HN 0.550 nan 8.310 nan 0.000 0.529 211 I N 2.109 122.495 120.570 -0.306 0.000 4.471 211 I HA 0.381 4.551 4.170 0.000 0.000 0.326 211 I C 0.952 177.041 176.117 -0.047 0.000 1.300 211 I CA 0.065 61.315 61.300 -0.083 0.000 1.237 211 I CB 0.818 38.845 38.000 0.045 0.000 1.195 211 I HN 0.744 nan 8.210 nan 0.000 0.427 212 G N 0.819 109.574 108.800 -0.075 0.000 2.368 212 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 212 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 212 G C -1.574 173.330 174.900 0.006 0.000 1.467 212 G CA -0.613 44.483 45.100 -0.007 0.000 0.804 212 G HN -0.172 nan 8.290 nan 0.000 0.535 213 K N -1.145 119.245 120.400 -0.017 0.000 2.149 213 K HA 0.908 5.228 4.320 0.000 0.000 0.241 213 K C -0.004 176.410 176.600 -0.311 0.000 1.083 213 K CA -0.419 55.782 56.287 -0.144 0.000 0.885 213 K CB 2.312 34.716 32.500 -0.161 0.000 1.374 213 K HN 1.416 nan 8.250 nan 0.000 0.511 214 G N -0.386 107.981 108.800 -0.721 0.000 2.315 214 G HA2 0.019 3.979 3.960 0.000 0.000 0.294 214 G HA3 0.019 3.979 3.960 0.000 0.000 0.294 214 G C -0.150 174.238 174.900 -0.853 0.000 1.300 214 G CA -0.577 44.017 45.100 -0.843 0.000 0.843 214 G HN 0.569 nan 8.290 nan 0.000 0.527 215 R N -0.741 119.479 120.500 -0.467 0.000 2.091 215 R HA -0.060 4.280 4.340 0.000 0.000 0.238 215 R C 2.373 178.555 176.300 -0.196 0.000 1.136 215 R CA 2.495 58.476 56.100 -0.199 0.000 0.959 215 R CB -0.917 29.392 30.300 0.015 0.000 0.856 215 R HN 0.652 nan 8.270 nan 0.000 0.437 216 F N 0.437 120.404 119.950 0.028 0.000 2.046 216 F HA 0.193 4.721 4.527 0.000 0.000 0.297 216 F C 1.456 177.205 175.800 -0.084 0.000 1.123 216 F CA 1.086 59.079 58.000 -0.011 0.000 1.199 216 F CB -0.852 37.998 39.000 -0.250 0.000 0.972 216 F HN 0.315 nan 8.300 nan 0.000 0.474 217 G N -0.992 107.520 108.800 -0.481 0.000 2.570 217 G HA2 0.308 4.268 3.960 0.000 0.000 0.072 217 G HA3 0.308 4.268 3.960 0.000 0.000 0.072 217 G C -1.413 173.403 174.900 -0.140 0.000 1.030 217 G CA -0.339 44.682 45.100 -0.132 0.000 1.277 217 G HN 0.284 nan 8.290 nan 0.000 0.559 218 E N -0.919 119.403 120.200 0.204 0.000 2.367 218 E HA 0.600 4.950 4.350 0.000 0.000 0.273 218 E C -1.443 175.387 176.600 0.383 0.000 0.903 218 E CA -0.682 55.875 56.400 0.261 0.000 0.764 218 E CB 3.339 33.208 29.700 0.280 0.000 1.252 218 E HN 0.243 nan 8.360 nan 0.000 0.446 219 V N 2.168 122.239 119.914 0.261 0.000 2.459 219 V HA 0.427 4.547 4.120 0.000 0.000 0.295 219 V C -1.072 175.099 176.094 0.128 0.000 1.029 219 V CA -0.585 61.840 62.300 0.210 0.000 0.874 219 V CB 0.740 32.648 31.823 0.141 0.000 0.985 219 V HN 0.580 nan 8.190 nan 0.000 0.438 220 W N 2.770 124.036 121.300 -0.057 0.000 2.799 220 W HA 0.673 5.333 4.660 0.000 0.000 0.349 220 W C 0.096 176.582 176.519 -0.055 0.000 1.100 220 W CA -0.901 56.405 57.345 -0.065 0.000 1.174 220 W CB 1.333 30.707 29.460 -0.143 0.000 1.427 220 W HN 0.365 nan 8.180 nan 0.000 0.547 221 R N 1.455 122.058 120.500 0.170 0.000 2.265 221 R HA 0.704 5.044 4.340 0.000 0.000 0.319 221 R C -0.077 176.209 176.300 -0.024 0.000 1.006 221 R CA -0.156 55.927 56.100 -0.029 0.000 0.880 221 R CB 0.409 30.618 30.300 -0.151 0.000 1.077 221 R HN 0.719 nan 8.270 nan 0.000 0.454 222 G N 2.694 111.447 108.800 -0.079 0.000 2.730 222 G HA2 0.457 4.417 3.960 0.000 0.000 0.289 222 G HA3 0.457 4.417 3.960 0.000 0.000 0.289 222 G C -1.452 173.422 174.900 -0.044 0.000 1.341 222 G CA -0.724 44.359 45.100 -0.028 0.000 0.932 222 G HN 0.474 nan 8.290 nan 0.000 0.481 223 K N -0.632 119.776 120.400 0.013 0.000 2.378 223 K HA 0.349 4.669 4.320 0.000 0.000 0.252 223 K C -1.980 174.689 176.600 0.115 0.000 0.931 223 K CA -0.598 55.706 56.287 0.030 0.000 0.794 223 K CB 3.032 35.519 32.500 -0.021 0.000 1.181 223 K HN 0.472 nan 8.250 nan 0.000 0.425 224 W N 4.038 125.325 121.300 -0.021 0.000 2.336 224 W HA 0.294 4.954 4.660 0.000 0.000 0.315 224 W C -0.319 176.195 176.519 -0.010 0.000 1.016 224 W CA -0.484 56.858 57.345 -0.005 0.000 1.318 224 W CB 0.645 30.103 29.460 -0.003 0.000 1.247 224 W HN 0.675 nan 8.180 nan 0.000 0.414 225 R N 4.831 124.912 120.500 -0.698 0.000 3.333 225 R HA -0.234 4.106 4.340 0.000 0.000 0.256 225 R C 1.130 177.262 176.300 -0.281 0.000 1.010 225 R CA 1.230 56.954 56.100 -0.626 0.000 0.680 225 R CB -1.537 28.131 30.300 -1.052 0.000 1.102 225 R HN 1.263 nan 8.270 nan 0.000 0.440 226 G N -0.553 108.149 108.800 -0.164 0.000 2.640 226 G HA2 -0.377 3.584 3.960 0.000 0.000 0.226 226 G HA3 -0.377 3.584 3.960 0.000 0.000 0.226 226 G C 0.082 174.962 174.900 -0.034 0.000 1.222 226 G CA 0.417 45.466 45.100 -0.085 0.000 0.729 226 G HN 0.490 nan 8.290 nan 0.000 0.516 227 E N 2.146 122.350 120.200 0.007 0.000 2.384 227 E HA 0.406 4.756 4.350 0.000 0.000 0.266 227 E C 0.338 176.967 176.600 0.048 0.000 1.012 227 E CA 0.037 56.469 56.400 0.054 0.000 0.901 227 E CB 0.596 30.370 29.700 0.123 0.000 0.967 227 E HN 0.591 nan 8.360 nan 0.000 0.435 228 E N 1.129 121.331 120.200 0.003 0.000 2.390 228 E HA 0.324 4.674 4.350 0.000 0.000 0.261 228 E C -0.770 175.815 176.600 -0.025 0.000 1.076 228 E CA -0.187 56.161 56.400 -0.087 0.000 0.905 228 E CB 1.461 31.041 29.700 -0.200 0.000 0.984 228 E HN 0.069 nan 8.360 nan 0.000 0.427 229 V N 0.514 120.377 119.914 -0.084 0.000 3.225 229 V HA 0.520 4.640 4.120 0.000 0.000 0.293 229 V C -1.657 174.439 176.094 0.005 0.000 1.405 229 V CA -0.579 61.724 62.300 0.006 0.000 1.038 229 V CB 2.210 34.049 31.823 0.027 0.000 1.123 229 V HN 0.769 nan 8.190 nan 0.000 0.447 230 A N 3.386 126.246 122.820 0.066 0.000 2.305 230 A HA 0.857 5.177 4.320 0.000 0.000 0.322 230 A C -1.083 176.511 177.584 0.017 0.000 1.187 230 A CA -0.451 51.643 52.037 0.095 0.000 0.825 230 A CB 1.468 20.553 19.000 0.143 0.000 1.164 230 A HN 1.037 nan 8.150 nan 0.000 0.498 231 V N 3.041 122.957 119.914 0.003 0.000 2.443 231 V HA 0.334 4.454 4.120 0.000 0.000 0.293 231 V C 0.034 176.083 176.094 -0.075 0.000 1.021 231 V CA -0.670 61.564 62.300 -0.109 0.000 0.848 231 V CB 1.518 33.118 31.823 -0.372 0.000 0.998 231 V HN 0.904 nan 8.190 nan 0.000 0.424 232 K N 5.836 126.224 120.400 -0.021 0.000 2.264 232 K HA 0.548 4.868 4.320 0.000 0.000 0.277 232 K C -0.858 175.764 176.600 0.037 0.000 1.067 232 K CA -0.428 55.854 56.287 -0.009 0.000 0.900 232 K CB 0.606 33.052 32.500 -0.090 0.000 1.124 232 K HN 0.651 nan 8.250 nan 0.000 0.469 233 I N 5.847 126.405 120.570 -0.020 0.000 2.312 233 I HA 0.206 4.376 4.170 0.000 0.000 0.290 233 I C -0.364 175.891 176.117 0.230 0.000 1.008 233 I CA -0.775 60.547 61.300 0.036 0.000 1.226 233 I CB 0.406 38.279 38.000 -0.211 0.000 1.371 233 I HN 0.412 nan 8.210 nan 0.000 0.468 234 F N 3.249 123.351 119.950 0.254 0.000 2.370 234 F HA 0.284 4.811 4.527 0.000 0.000 0.324 234 F C 1.010 176.914 175.800 0.173 0.000 1.116 234 F CA -0.332 57.826 58.000 0.263 0.000 1.123 234 F CB 0.922 40.095 39.000 0.287 0.000 1.238 234 F HN 0.331 nan 8.300 nan 0.000 0.536 235 S N 0.536 116.445 115.700 0.348 0.000 2.545 235 S HA 0.100 4.570 4.470 0.000 0.000 0.275 235 S C 1.071 175.771 174.600 0.167 0.000 1.299 235 S CA -0.668 57.650 58.200 0.197 0.000 1.048 235 S CB 1.348 64.628 63.200 0.134 0.000 0.938 235 S HN 0.675 nan 8.310 nan 0.000 0.496 236 S N 2.270 118.017 115.700 0.077 0.000 2.399 236 S HA -0.252 4.218 4.470 0.000 0.000 0.235 236 S C 1.840 176.463 174.600 0.038 0.000 1.063 236 S CA 1.534 59.746 58.200 0.020 0.000 1.070 236 S CB -0.305 62.862 63.200 -0.056 0.000 0.904 236 S HN 0.726 nan 8.310 nan 0.000 0.456 237 R N 0.940 121.466 120.500 0.042 0.000 2.339 237 R HA -0.005 4.335 4.340 0.000 0.000 0.199 237 R C 0.328 176.693 176.300 0.109 0.000 1.018 237 R CA 0.744 56.875 56.100 0.052 0.000 1.036 237 R CB 0.097 30.415 30.300 0.030 0.000 0.899 237 R HN 0.208 nan 8.270 nan 0.000 0.473 238 E N 0.505 120.811 120.200 0.175 0.000 2.585 238 E HA -0.044 4.307 4.350 0.000 0.000 0.206 238 E C 0.667 177.444 176.600 0.295 0.000 1.007 238 E CA 0.024 56.585 56.400 0.269 0.000 1.028 238 E CB 0.771 30.704 29.700 0.388 0.000 1.087 238 E HN 0.555 nan 8.360 nan 0.000 0.455 239 E N 0.698 121.013 120.200 0.192 0.000 2.160 239 E HA -0.245 4.105 4.350 0.000 0.000 0.195 239 E C 1.940 178.708 176.600 0.280 0.000 0.991 239 E CA 0.847 57.364 56.400 0.194 0.000 0.810 239 E CB -0.131 29.637 29.700 0.113 0.000 0.742 239 E HN 0.039 nan 8.360 nan 0.000 0.466 240 R N 0.835 121.464 120.500 0.216 0.000 2.096 240 R HA -0.101 4.239 4.340 0.000 0.000 0.235 240 R C 2.240 178.679 176.300 0.231 0.000 1.127 240 R CA 1.783 58.006 56.100 0.206 0.000 0.968 240 R CB -0.049 30.340 30.300 0.148 0.000 0.861 240 R HN 0.186 nan 8.270 nan 0.000 0.440 241 S N -0.097 115.759 115.700 0.259 0.000 2.368 241 S HA -0.171 4.299 4.470 0.000 0.000 0.224 241 S C 1.213 175.903 174.600 0.149 0.000 1.029 241 S CA 1.144 59.522 58.200 0.296 0.000 0.988 241 S CB -0.508 63.014 63.200 0.536 0.000 0.838 241 S HN 0.562 nan 8.310 nan 0.000 0.462 242 W N 2.054 123.119 121.300 -0.391 0.000 2.332 242 W HA -0.196 4.464 4.660 0.000 0.000 0.321 242 W C 1.919 178.265 176.519 -0.288 0.000 1.219 242 W CA 1.321 58.088 57.345 -0.964 0.000 1.277 242 W CB -0.849 27.975 29.460 -1.060 0.000 1.161 242 W HN 0.236 nan 8.180 nan 0.000 0.476 243 F N 1.620 121.389 119.950 -0.302 0.000 2.046 243 F HA -0.207 4.320 4.527 0.000 0.000 0.297 243 F C 2.773 178.356 175.800 -0.361 0.000 1.123 243 F CA 2.693 60.396 58.000 -0.496 0.000 1.199 243 F CB -0.861 38.081 39.000 -0.097 0.000 0.972 243 F HN -0.249 nan 8.300 nan 0.000 0.474 244 R N 0.768 121.264 120.500 -0.007 0.000 2.112 244 R HA -0.278 4.062 4.340 0.000 0.000 0.242 244 R C 2.312 178.470 176.300 -0.237 0.000 1.137 244 R CA 2.330 58.393 56.100 -0.062 0.000 0.944 244 R CB -0.975 29.362 30.300 0.060 0.000 0.857 244 R HN 0.573 nan 8.270 nan 0.000 0.435 245 E N -0.617 119.470 120.200 -0.189 0.000 2.051 245 E HA -0.138 4.212 4.350 0.000 0.000 0.192 245 E C 1.820 178.275 176.600 -0.242 0.000 0.991 245 E CA 1.322 57.633 56.400 -0.147 0.000 0.799 245 E CB -0.144 29.585 29.700 0.048 0.000 0.748 245 E HN 0.388 nan 8.360 nan 0.000 0.449 246 A N 0.907 123.452 122.820 -0.459 0.000 1.902 246 A HA -0.244 4.076 4.320 0.000 0.000 0.217 246 A C 2.079 179.271 177.584 -0.653 0.000 1.181 246 A CA 1.850 53.520 52.037 -0.612 0.000 0.623 246 A CB -0.724 17.787 19.000 -0.817 0.000 0.818 246 A HN 0.416 nan 8.150 nan 0.000 0.443 247 E N 0.423 120.161 120.200 -0.770 0.000 2.038 247 E HA -0.196 4.155 4.350 0.000 0.000 0.195 247 E C 1.683 178.033 176.600 -0.417 0.000 1.000 247 E CA 1.865 57.851 56.400 -0.690 0.000 0.803 247 E CB -0.476 28.715 29.700 -0.849 0.000 0.750 247 E HN 0.607 nan 8.360 nan 0.000 0.448 248 I N -0.404 119.949 120.570 -0.363 0.000 2.208 248 I HA -0.291 3.879 4.170 0.000 0.000 0.245 248 I C 1.977 177.905 176.117 -0.314 0.000 1.097 248 I CA 1.352 62.470 61.300 -0.304 0.000 1.363 248 I CB -0.319 37.492 38.000 -0.315 0.000 1.051 248 I HN 0.227 nan 8.210 nan 0.000 0.413 249 Y N 0.975 121.026 120.300 -0.416 0.000 2.070 249 Y HA -0.315 4.235 4.550 0.000 0.000 0.279 249 Y C 2.887 178.529 175.900 -0.429 0.000 1.134 249 Y CA 1.636 59.453 58.100 -0.473 0.000 1.113 249 Y CB -0.337 37.590 38.460 -0.888 0.000 0.981 249 Y HN 0.127 nan 8.280 nan 0.000 0.487 250 Q N -0.836 118.751 119.800 -0.355 0.000 2.030 250 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 250 Q C 2.123 178.030 176.000 -0.155 0.000 0.986 250 Q CA 2.095 57.750 55.803 -0.246 0.000 0.843 250 Q CB -0.642 27.933 28.738 -0.272 0.000 0.904 250 Q HN 0.374 nan 8.270 nan 0.000 0.420 251 T N 0.610 115.057 114.554 -0.178 0.000 2.918 251 T HA -0.101 4.249 4.350 0.000 0.000 0.271 251 T C 1.589 176.234 174.700 -0.091 0.000 1.104 251 T CA 1.457 63.481 62.100 -0.127 0.000 1.114 251 T CB -0.078 68.706 68.868 -0.139 0.000 0.855 251 T HN 0.340 nan 8.240 nan 0.000 0.518 252 V N -2.655 117.208 119.914 -0.085 0.000 3.398 252 V HA 0.459 4.579 4.120 0.000 0.000 0.298 252 V C 0.986 177.072 176.094 -0.013 0.000 1.496 252 V CA 0.217 62.486 62.300 -0.051 0.000 1.044 252 V CB 0.379 32.168 31.823 -0.058 0.000 0.880 252 V HN 0.358 nan 8.190 nan 0.000 0.443 253 M N -0.336 119.261 119.600 -0.005 0.000 2.931 253 M HA -0.196 4.284 4.480 0.000 0.000 0.190 253 M C -0.143 176.199 176.300 0.069 0.000 0.626 253 M CA 0.912 56.229 55.300 0.029 0.000 0.722 253 M CB -1.465 31.149 32.600 0.023 0.000 2.597 253 M HN 0.605 nan 8.290 nan 0.000 0.299 254 L N 3.321 124.585 121.223 0.068 0.000 2.810 254 L HA 0.077 4.417 4.340 0.000 0.000 0.279 254 L C 0.356 177.316 176.870 0.150 0.000 1.144 254 L CA 1.718 56.622 54.840 0.107 0.000 0.998 254 L CB -0.227 41.843 42.059 0.019 0.000 1.342 254 L HN 0.402 nan 8.230 nan 0.000 0.473 255 R N 3.857 124.427 120.500 0.115 0.000 2.510 255 R HA 0.462 4.802 4.340 0.000 0.000 0.287 255 R C -1.737 174.573 176.300 0.017 0.000 1.084 255 R CA -0.788 55.370 56.100 0.096 0.000 0.934 255 R CB 0.824 31.166 30.300 0.069 0.000 1.201 255 R HN 0.854 nan 8.270 nan 0.000 0.431 256 H N 1.225 120.219 119.070 -0.128 0.000 2.974 256 H HA 0.111 4.667 4.556 0.000 0.000 0.366 256 H C 0.244 175.505 175.328 -0.113 0.000 1.155 256 H CA -0.485 55.412 56.048 -0.251 0.000 1.186 256 H CB 2.151 31.566 29.762 -0.579 0.000 1.799 256 H HN 0.749 nan 8.280 nan 0.000 0.541 257 E N 2.452 122.311 120.200 -0.567 0.000 2.147 257 E HA -0.252 4.099 4.350 0.000 0.000 0.199 257 E C -0.055 176.501 176.600 -0.073 0.000 1.005 257 E CA 1.400 57.624 56.400 -0.294 0.000 0.810 257 E CB 0.087 29.568 29.700 -0.365 0.000 0.736 257 E HN 0.556 nan 8.360 nan 0.000 0.460 258 N N 0.251 119.040 118.700 0.149 0.000 2.376 258 N HA 0.205 4.945 4.740 0.000 0.000 0.249 258 N C -0.631 174.986 175.510 0.177 0.000 1.140 258 N CA 0.244 53.413 53.050 0.198 0.000 0.870 258 N CB 0.815 39.442 38.487 0.234 0.000 1.124 258 N HN 0.155 nan 8.380 nan 0.000 0.505 259 I N 1.125 121.795 120.570 0.166 0.000 2.534 259 I HA 0.137 4.307 4.170 0.000 0.000 0.288 259 I C -0.377 175.859 176.117 0.198 0.000 1.077 259 I CA -1.095 60.300 61.300 0.159 0.000 1.051 259 I CB 2.631 40.719 38.000 0.147 0.000 1.234 259 I HN -0.160 nan 8.210 nan 0.000 0.425 260 L N 5.851 127.207 121.223 0.222 0.000 2.706 260 L HA 0.054 4.394 4.340 0.000 0.000 0.282 260 L C 0.820 177.839 176.870 0.248 0.000 1.219 260 L CA 0.615 55.605 54.840 0.250 0.000 0.935 260 L CB 0.091 42.300 42.059 0.250 0.000 1.204 260 L HN 0.719 nan 8.230 nan 0.000 0.491 261 G N 5.642 114.539 108.800 0.163 0.000 2.367 261 G HA2 0.123 4.083 3.960 0.000 0.000 0.280 261 G HA3 0.123 4.083 3.960 0.000 0.000 0.280 261 G C -0.430 174.436 174.900 -0.056 0.000 1.175 261 G CA -0.493 44.653 45.100 0.077 0.000 1.001 261 G HN 0.641 nan 8.290 nan 0.000 0.437 262 F N 3.168 122.911 119.950 -0.345 0.000 2.484 262 F HA 0.421 4.948 4.527 0.000 0.000 0.360 262 F C 0.964 176.596 175.800 -0.280 0.000 1.101 262 F CA -0.406 57.259 58.000 -0.557 0.000 1.251 262 F CB 0.776 39.104 39.000 -1.120 0.000 1.132 262 F HN 0.332 nan 8.300 nan 0.000 0.570 263 I N 3.113 123.066 120.570 -1.028 0.000 3.873 263 I HA 0.397 4.567 4.170 0.000 0.000 0.284 263 I C 0.225 175.865 176.117 -0.795 0.000 1.186 263 I CA 0.169 61.079 61.300 -0.649 0.000 1.362 263 I CB 0.324 38.071 38.000 -0.421 0.000 1.432 263 I HN 0.640 nan 8.210 nan 0.000 0.454 264 A N 0.607 122.755 122.820 -1.121 0.000 2.610 264 A HA 0.869 5.189 4.320 0.000 0.000 0.291 264 A C -1.696 175.713 177.584 -0.292 0.000 1.086 264 A CA -0.188 51.509 52.037 -0.567 0.000 0.677 264 A CB 1.265 20.113 19.000 -0.253 0.000 1.278 264 A HN 0.125 nan 8.150 nan 0.000 0.414 265 A N 0.329 123.235 122.820 0.144 0.000 2.435 265 A HA 0.902 5.222 4.320 0.000 0.000 0.304 265 A C -1.159 176.627 177.584 0.336 0.000 1.064 265 A CA -0.139 52.106 52.037 0.346 0.000 0.727 265 A CB 1.778 20.984 19.000 0.344 0.000 1.284 265 A HN 1.190 nan 8.150 nan 0.000 0.415 266 D N -0.649 120.034 120.400 0.470 0.000 2.648 266 D HA 0.401 5.041 4.640 0.000 0.000 0.244 266 D C -1.240 175.144 176.300 0.140 0.000 1.244 266 D CA -0.281 53.875 54.000 0.261 0.000 0.772 266 D CB 1.191 42.026 40.800 0.058 0.000 1.379 266 D HN 0.802 nan 8.370 nan 0.000 0.428 267 N N 0.416 119.104 118.700 -0.021 0.000 2.321 267 N HA 0.585 5.325 4.740 0.000 0.000 0.290 267 N C -0.286 175.112 175.510 -0.187 0.000 1.212 267 N CA -0.809 52.115 53.050 -0.210 0.000 0.767 267 N CB 3.068 41.410 38.487 -0.241 0.000 1.494 267 N HN 0.200 nan 8.380 nan 0.000 0.479 268 K N -0.470 119.809 120.400 -0.201 0.000 2.625 268 K HA 0.156 4.476 4.320 0.000 0.000 0.202 268 K C -0.209 176.335 176.600 -0.093 0.000 1.412 268 K CA -0.074 56.115 56.287 -0.162 0.000 0.989 268 K CB 0.285 32.645 32.500 -0.233 0.000 1.682 268 K HN 0.461 nan 8.250 nan 0.000 0.496 269 D N 0.455 120.820 120.400 -0.057 0.000 2.446 269 D HA 0.224 4.864 4.640 0.000 0.000 0.288 269 D C -0.412 175.894 176.300 0.010 0.000 1.195 269 D CA -0.018 53.982 54.000 -0.001 0.000 1.095 269 D CB 0.600 41.444 40.800 0.073 0.000 1.153 269 D HN -0.021 nan 8.370 nan 0.000 0.568 270 N N -1.469 117.264 118.700 0.054 0.000 2.545 270 N HA 0.379 5.119 4.740 0.000 0.000 0.289 270 N C 0.752 176.301 175.510 0.065 0.000 1.279 270 N CA -0.228 52.848 53.050 0.045 0.000 0.824 270 N CB 0.836 39.351 38.487 0.047 0.000 1.395 270 N HN 0.550 nan 8.380 nan 0.000 0.526 271 G N 0.481 109.300 108.800 0.032 0.000 2.638 271 G HA2 -0.423 3.537 3.960 0.000 0.000 0.458 271 G HA3 -0.423 3.537 3.960 0.000 0.000 0.458 271 G C 1.074 175.957 174.900 -0.028 0.000 1.250 271 G CA 1.974 47.080 45.100 0.010 0.000 0.928 271 G HN 0.526 nan 8.290 nan 0.000 0.584 272 T N 0.116 114.618 114.554 -0.086 0.000 2.721 272 T HA -0.194 4.156 4.350 0.000 0.000 0.268 272 T C 1.703 176.148 174.700 -0.425 0.000 1.038 272 T CA 2.387 64.303 62.100 -0.306 0.000 1.145 272 T CB -0.257 68.333 68.868 -0.464 0.000 0.858 272 T HN 0.487 nan 8.240 nan 0.000 0.459 273 W N 1.560 122.857 121.300 -0.005 0.000 3.325 273 W HA 0.310 4.970 4.660 0.000 0.000 0.370 273 W C 0.611 177.116 176.519 -0.023 0.000 1.169 273 W CA -0.673 56.668 57.345 -0.005 0.000 1.874 273 W CB -0.740 28.716 29.460 -0.006 0.000 1.076 273 W HN -0.103 nan 8.180 nan 0.000 0.684 274 T N 2.276 116.886 114.554 0.093 0.000 2.933 274 T HA -0.035 4.315 4.350 0.000 0.000 0.306 274 T C 0.189 174.892 174.700 0.006 0.000 1.045 274 T CA 0.502 62.610 62.100 0.013 0.000 1.143 274 T CB 0.369 69.203 68.868 -0.056 0.000 1.003 274 T HN 0.078 nan 8.240 nan 0.000 0.540 275 Q N 2.752 122.529 119.800 -0.039 0.000 2.368 275 Q HA 0.444 4.784 4.340 0.000 0.000 0.263 275 Q C -0.802 175.126 176.000 -0.121 0.000 1.009 275 Q CA -0.435 55.366 55.803 -0.004 0.000 0.818 275 Q CB 1.358 30.095 28.738 -0.001 0.000 1.239 275 Q HN 0.540 nan 8.270 nan 0.000 0.464 276 L N 2.698 123.873 121.223 -0.081 0.000 2.287 276 L HA 0.543 4.883 4.340 0.000 0.000 0.287 276 L C -0.905 176.145 176.870 0.300 0.000 1.022 276 L CA -0.678 53.923 54.840 -0.398 0.000 0.814 276 L CB 0.576 41.975 42.059 -1.099 0.000 1.217 276 L HN 0.458 nan 8.230 nan 0.000 0.420 277 W N 3.884 125.223 121.300 0.065 0.000 2.719 277 W HA 0.726 5.386 4.660 0.000 0.000 0.352 277 W C -0.876 175.965 176.519 0.536 0.000 1.085 277 W CA -0.810 56.730 57.345 0.325 0.000 1.187 277 W CB 1.549 31.107 29.460 0.163 0.000 1.417 277 W HN 0.074 nan 8.180 nan 0.000 0.557 278 L N 1.459 123.074 121.223 0.654 0.000 2.445 278 L HA 0.711 5.051 4.340 0.000 0.000 0.262 278 L C -0.942 176.024 176.870 0.159 0.000 0.974 278 L CA -1.083 54.014 54.840 0.428 0.000 0.822 278 L CB 2.056 44.435 42.059 0.532 0.000 1.339 278 L HN 0.115 nan 8.230 nan 0.000 0.409 279 V N 1.657 121.510 119.914 -0.101 0.000 2.656 279 V HA 0.929 5.049 4.120 0.000 0.000 0.307 279 V C -0.375 175.514 176.094 -0.341 0.000 1.051 279 V CA -0.410 61.790 62.300 -0.166 0.000 0.893 279 V CB 1.948 33.690 31.823 -0.136 0.000 0.999 279 V HN 0.901 nan 8.190 nan 0.000 0.426 280 S N 1.640 117.224 115.700 -0.195 0.000 2.705 280 S HA 0.572 5.042 4.470 0.000 0.000 0.280 280 S C -1.243 173.287 174.600 -0.116 0.000 1.174 280 S CA -1.032 57.053 58.200 -0.192 0.000 0.823 280 S CB 1.830 64.963 63.200 -0.112 0.000 1.162 280 S HN 0.544 nan 8.310 nan 0.000 0.487 281 D N 0.709 121.035 120.400 -0.123 0.000 2.400 281 D HA 0.194 4.834 4.640 0.000 0.000 0.238 281 D C -0.872 175.295 176.300 -0.222 0.000 1.157 281 D CA 0.580 54.477 54.000 -0.172 0.000 0.889 281 D CB 0.126 40.788 40.800 -0.230 0.000 1.199 281 D HN 0.552 nan 8.370 nan 0.000 0.436 282 Y N 1.504 121.585 120.300 -0.364 0.000 2.341 282 Y HA 0.212 4.762 4.550 0.000 0.000 0.337 282 Y C -0.584 175.066 175.900 -0.417 0.000 1.014 282 Y CA -0.553 57.374 58.100 -0.288 0.000 1.111 282 Y CB 0.882 39.270 38.460 -0.121 0.000 1.194 282 Y HN 0.281 nan 8.280 nan 0.000 0.462 283 H N 5.976 124.651 119.070 -0.659 0.000 2.792 283 H HA 0.134 4.690 4.556 0.000 0.000 0.298 283 H C 0.695 175.527 175.328 -0.826 0.000 1.042 283 H CA -0.282 55.440 56.048 -0.544 0.000 1.300 283 H CB 1.522 31.142 29.762 -0.238 0.000 1.431 283 H HN 0.959 nan 8.280 nan 0.000 0.496 284 E N 2.234 121.982 120.200 -0.754 0.000 2.273 284 E HA -0.225 4.125 4.350 0.000 0.000 0.198 284 E C 0.710 177.201 176.600 -0.181 0.000 1.002 284 E CA 1.035 57.153 56.400 -0.470 0.000 0.828 284 E CB 0.241 29.842 29.700 -0.165 0.000 0.747 284 E HN 0.524 nan 8.360 nan 0.000 0.491 285 H N -0.431 118.589 119.070 -0.083 0.000 2.495 285 H HA 0.082 4.638 4.556 0.000 0.000 0.287 285 H C 1.327 176.681 175.328 0.042 0.000 1.033 285 H CA 1.035 57.101 56.048 0.029 0.000 1.307 285 H CB 0.090 29.834 29.762 -0.029 0.000 1.401 285 H HN 0.365 nan 8.280 nan 0.000 0.555 286 G N 0.061 108.916 108.800 0.091 0.000 2.584 286 G HA2 -0.271 3.689 3.960 0.000 0.000 0.229 286 G HA3 -0.271 3.689 3.960 0.000 0.000 0.229 286 G C 0.055 175.007 174.900 0.086 0.000 1.320 286 G CA 0.140 45.291 45.100 0.086 0.000 0.891 286 G HN 0.597 nan 8.290 nan 0.000 0.573 287 S N -0.532 115.236 115.700 0.112 0.000 2.603 287 S HA 0.501 4.971 4.470 0.000 0.000 0.268 287 S C 1.496 176.173 174.600 0.128 0.000 1.317 287 S CA 0.289 58.558 58.200 0.115 0.000 1.012 287 S CB 1.686 64.981 63.200 0.158 0.000 0.926 287 S HN 1.875 nan 8.310 nan 0.000 0.539 288 L N 1.405 122.689 121.223 0.102 0.000 2.081 288 L HA -0.025 4.315 4.340 0.000 0.000 0.212 288 L C 1.926 178.884 176.870 0.148 0.000 1.080 288 L CA 1.794 56.703 54.840 0.115 0.000 0.754 288 L CB -1.360 40.763 42.059 0.106 0.000 0.893 288 L HN 0.858 nan 8.230 nan 0.000 0.433 289 F N 0.568 120.520 119.950 0.003 0.000 2.069 289 F HA -0.274 4.253 4.527 0.000 0.000 0.298 289 F C 2.248 177.909 175.800 -0.231 0.000 1.113 289 F CA 2.270 60.200 58.000 -0.117 0.000 1.214 289 F CB -0.475 38.507 39.000 -0.029 0.000 0.978 289 F HN 0.235 nan 8.300 nan 0.000 0.474 290 D N -0.997 119.377 120.400 -0.043 0.000 2.117 290 D HA -0.232 4.408 4.640 0.000 0.000 0.198 290 D C 2.055 178.242 176.300 -0.188 0.000 0.982 290 D CA 1.496 55.398 54.000 -0.164 0.000 0.828 290 D CB -0.801 40.027 40.800 0.046 0.000 0.967 290 D HN 0.414 nan 8.370 nan 0.000 0.464 291 Y N 1.252 121.455 120.300 -0.161 0.000 2.165 291 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 291 Y C 2.079 177.895 175.900 -0.140 0.000 1.155 291 Y CA 1.092 59.141 58.100 -0.084 0.000 1.164 291 Y CB -0.208 38.223 38.460 -0.049 0.000 0.978 291 Y HN -0.127 nan 8.280 nan 0.000 0.513 292 L N 0.561 121.678 121.223 -0.177 0.000 2.156 292 L HA -0.167 4.173 4.340 0.000 0.000 0.208 292 L C 2.036 178.659 176.870 -0.410 0.000 1.095 292 L CA 1.342 56.030 54.840 -0.253 0.000 0.770 292 L CB -1.197 40.790 42.059 -0.120 0.000 0.914 292 L HN 0.314 nan 8.230 nan 0.000 0.439 293 N N -0.795 117.505 118.700 -0.667 0.000 2.270 293 N HA -0.136 4.604 4.740 0.000 0.000 0.181 293 N C 1.899 177.145 175.510 -0.440 0.000 1.016 293 N CA 0.544 53.248 53.050 -0.577 0.000 0.870 293 N CB 0.089 38.134 38.487 -0.736 0.000 0.979 293 N HN 0.188 nan 8.380 nan 0.000 0.431 294 R N -0.079 120.079 120.500 -0.571 0.000 2.173 294 R HA 0.068 4.408 4.340 0.000 0.000 0.208 294 R C -0.151 175.536 176.300 -1.021 0.000 1.035 294 R CA 0.632 56.248 56.100 -0.807 0.000 1.004 294 R CB 0.206 29.875 30.300 -1.051 0.000 0.917 294 R HN 0.160 nan 8.270 nan 0.000 0.462 295 Y N -1.638 118.418 120.300 -0.408 0.000 2.698 295 Y HA 0.357 4.907 4.550 0.000 0.000 0.332 295 Y C 0.494 176.173 175.900 -0.369 0.000 1.119 295 Y CA -1.034 56.813 58.100 -0.422 0.000 1.109 295 Y CB 1.150 39.227 38.460 -0.639 0.000 1.308 295 Y HN -0.167 nan 8.280 nan 0.000 0.499 296 T N -1.750 112.710 114.554 -0.157 0.000 2.907 296 T HA 0.819 5.169 4.350 0.000 0.000 0.290 296 T C -1.473 173.108 174.700 -0.197 0.000 1.066 296 T CA -0.820 61.126 62.100 -0.257 0.000 1.012 296 T CB 1.677 70.251 68.868 -0.491 0.000 1.184 296 T HN 0.670 nan 8.240 nan 0.000 0.522 297 V N -0.085 119.724 119.914 -0.174 0.000 3.114 297 V HA 0.620 4.740 4.120 0.000 0.000 0.308 297 V C -0.027 175.996 176.094 -0.118 0.000 1.168 297 V CA -0.548 61.672 62.300 -0.134 0.000 1.015 297 V CB 2.394 34.162 31.823 -0.091 0.000 1.050 297 V HN 1.261 nan 8.190 nan 0.000 0.433 298 T N 2.639 117.132 114.554 -0.102 0.000 2.802 298 T HA 0.162 4.512 4.350 0.000 0.000 0.305 298 T C 1.118 175.758 174.700 -0.100 0.000 1.053 298 T CA 0.265 62.311 62.100 -0.090 0.000 1.058 298 T CB 1.404 70.225 68.868 -0.079 0.000 0.988 298 T HN 0.554 nan 8.240 nan 0.000 0.539 299 V N 1.209 121.067 119.914 -0.094 0.000 2.427 299 V HA -0.123 3.997 4.120 0.000 0.000 0.248 299 V C 2.548 178.576 176.094 -0.110 0.000 1.051 299 V CA 1.959 64.193 62.300 -0.109 0.000 1.048 299 V CB -0.580 31.189 31.823 -0.091 0.000 0.666 299 V HN 0.922 nan 8.190 nan 0.000 0.456 300 E N 0.329 120.476 120.200 -0.089 0.000 2.047 300 E HA -0.174 4.176 4.350 0.000 0.000 0.191 300 E C 2.287 178.831 176.600 -0.093 0.000 0.987 300 E CA 1.418 57.768 56.400 -0.084 0.000 0.799 300 E CB -0.464 29.195 29.700 -0.067 0.000 0.752 300 E HN 0.546 nan 8.360 nan 0.000 0.449 301 G N 1.756 110.503 108.800 -0.089 0.000 2.476 301 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 301 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 301 G C 1.601 176.440 174.900 -0.103 0.000 1.164 301 G CA 1.125 46.175 45.100 -0.083 0.000 0.768 301 G HN 0.354 nan 8.290 nan 0.000 0.560 302 M N 0.112 119.636 119.600 -0.127 0.000 2.108 302 M HA -0.067 4.413 4.480 0.000 0.000 0.261 302 M C 2.494 178.665 176.300 -0.215 0.000 1.066 302 M CA 1.574 56.769 55.300 -0.175 0.000 1.107 302 M CB -0.270 32.202 32.600 -0.213 0.000 1.356 302 M HN 0.287 nan 8.290 nan 0.000 0.406 303 I N 0.248 120.705 120.570 -0.188 0.000 2.179 303 I HA -0.323 3.847 4.170 0.000 0.000 0.242 303 I C 2.422 178.439 176.117 -0.165 0.000 1.088 303 I CA 1.146 62.333 61.300 -0.189 0.000 1.357 303 I CB -0.680 37.237 38.000 -0.139 0.000 1.051 303 I HN 0.289 nan 8.210 nan 0.000 0.409 304 K N 0.997 121.319 120.400 -0.129 0.000 2.020 304 K HA -0.188 4.132 4.320 0.000 0.000 0.212 304 K C 2.131 178.658 176.600 -0.121 0.000 1.050 304 K CA 1.562 57.784 56.287 -0.109 0.000 0.929 304 K CB -0.715 31.727 32.500 -0.097 0.000 0.714 304 K HN 0.354 nan 8.250 nan 0.000 0.443 305 L N 0.435 121.574 121.223 -0.139 0.000 1.989 305 L HA -0.197 4.143 4.340 0.000 0.000 0.211 305 L C 2.731 179.510 176.870 -0.152 0.000 1.071 305 L CA 1.447 56.206 54.840 -0.134 0.000 0.749 305 L CB -0.766 41.224 42.059 -0.116 0.000 0.890 305 L HN 0.177 nan 8.230 nan 0.000 0.431 306 A N -0.148 122.491 122.820 -0.303 0.000 1.902 306 A HA -0.184 4.136 4.320 0.000 0.000 0.217 306 A C 2.327 179.792 177.584 -0.198 0.000 1.181 306 A CA 1.377 53.084 52.037 -0.551 0.000 0.623 306 A CB -0.710 17.586 19.000 -1.174 0.000 0.818 306 A HN 0.380 nan 8.150 nan 0.000 0.443 307 L N 0.431 121.563 121.223 -0.150 0.000 1.994 307 L HA -0.215 4.125 4.340 0.000 0.000 0.208 307 L C 3.040 179.917 176.870 0.011 0.000 1.071 307 L CA 2.377 57.192 54.840 -0.042 0.000 0.745 307 L CB -0.519 41.507 42.059 -0.054 0.000 0.892 307 L HN 0.637 nan 8.230 nan 0.000 0.431 308 S N -1.448 114.244 115.700 -0.013 0.000 2.359 308 S HA -0.244 4.226 4.470 0.000 0.000 0.223 308 S C 1.835 176.462 174.600 0.045 0.000 1.039 308 S CA 2.001 60.208 58.200 0.011 0.000 1.042 308 S CB -1.140 62.043 63.200 -0.029 0.000 0.915 308 S HN 0.494 nan 8.310 nan 0.000 0.439 309 T N 2.733 117.320 114.554 0.056 0.000 2.720 309 T HA -0.004 4.346 4.350 0.000 0.000 0.268 309 T C 2.207 176.966 174.700 0.098 0.000 1.037 309 T CA 1.620 63.776 62.100 0.093 0.000 1.144 309 T CB -0.959 68.016 68.868 0.179 0.000 0.864 309 T HN 0.679 nan 8.240 nan 0.000 0.444 310 A N 1.285 124.200 122.820 0.159 0.000 1.902 310 A HA -0.081 4.239 4.320 0.000 0.000 0.217 310 A C 2.621 180.230 177.584 0.041 0.000 1.181 310 A CA 1.914 54.019 52.037 0.113 0.000 0.623 310 A CB -0.902 18.212 19.000 0.191 0.000 0.818 310 A HN 0.442 nan 8.150 nan 0.000 0.443 311 S N -0.215 115.523 115.700 0.063 0.000 2.365 311 S HA -0.133 4.337 4.470 0.000 0.000 0.225 311 S C 2.066 176.670 174.600 0.007 0.000 1.039 311 S CA 1.381 59.627 58.200 0.077 0.000 1.033 311 S CB -0.796 62.491 63.200 0.144 0.000 0.887 311 S HN 0.784 nan 8.310 nan 0.000 0.447 312 G N 1.462 110.265 108.800 0.004 0.000 2.433 312 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 312 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 312 G C 1.370 176.194 174.900 -0.126 0.000 1.186 312 G CA 0.840 45.884 45.100 -0.093 0.000 0.779 312 G HN 0.418 nan 8.290 nan 0.000 0.543 313 L N 1.392 122.540 121.223 -0.124 0.000 2.131 313 L HA 0.153 4.493 4.340 0.000 0.000 0.210 313 L C 2.986 179.643 176.870 -0.355 0.000 1.092 313 L CA 1.860 56.539 54.840 -0.268 0.000 0.759 313 L CB -0.558 41.330 42.059 -0.285 0.000 0.903 313 L HN 0.246 nan 8.230 nan 0.000 0.435 314 A N -1.506 121.208 122.820 -0.176 0.000 1.873 314 A HA -0.268 4.052 4.320 0.000 0.000 0.215 314 A C 2.403 179.943 177.584 -0.073 0.000 1.186 314 A CA 1.617 53.598 52.037 -0.094 0.000 0.616 314 A CB -1.044 17.941 19.000 -0.024 0.000 0.823 314 A HN 0.662 nan 8.150 nan 0.000 0.442 315 H N -0.112 118.829 119.070 -0.216 0.000 2.387 315 H HA -0.020 4.536 4.556 0.000 0.000 0.299 315 H C 1.943 177.194 175.328 -0.129 0.000 1.090 315 H CA 1.757 57.660 56.048 -0.242 0.000 1.332 315 H CB -0.155 29.214 29.762 -0.655 0.000 1.386 315 H HN 0.409 nan 8.280 nan 0.000 0.516 316 L N -0.362 120.861 121.223 -0.000 0.000 2.056 316 L HA -0.194 4.147 4.340 0.000 0.000 0.207 316 L C 2.550 179.516 176.870 0.160 0.000 1.078 316 L CA 1.345 56.224 54.840 0.064 0.000 0.749 316 L CB -0.448 41.641 42.059 0.051 0.000 0.901 316 L HN 0.418 nan 8.230 nan 0.000 0.433 317 H N -1.641 117.450 119.070 0.036 0.000 2.462 317 H HA -0.054 4.502 4.556 0.000 0.000 0.292 317 H C 1.161 176.529 175.328 0.066 0.000 1.049 317 H CA -0.317 55.783 56.048 0.087 0.000 1.334 317 H CB 0.207 30.002 29.762 0.055 0.000 1.404 317 H HN 0.240 nan 8.280 nan 0.000 0.544 318 M N 2.224 121.877 119.600 0.089 0.000 2.238 318 M HA -0.010 4.470 4.480 0.000 0.000 0.350 318 M C -0.048 176.230 176.300 -0.037 0.000 1.321 318 M CA 0.208 55.504 55.300 -0.006 0.000 1.097 318 M CB 0.667 33.196 32.600 -0.117 0.000 1.713 318 M HN 0.120 nan 8.290 nan 0.000 0.455 319 E N 5.004 125.202 120.200 -0.004 0.000 2.204 319 E HA 0.561 4.911 4.350 0.000 0.000 0.276 319 E C -1.612 174.965 176.600 -0.039 0.000 0.974 319 E CA -0.586 55.803 56.400 -0.019 0.000 0.815 319 E CB 1.132 30.839 29.700 0.012 0.000 1.119 319 E HN 0.741 nan 8.360 nan 0.000 0.393 320 I N 5.307 125.848 120.570 -0.049 0.000 2.500 320 I HA 0.115 4.285 4.170 0.000 0.000 0.286 320 I C 0.789 176.886 176.117 -0.034 0.000 1.063 320 I CA -0.753 60.523 61.300 -0.039 0.000 1.062 320 I CB 1.922 39.896 38.000 -0.043 0.000 1.223 320 I HN 0.509 nan 8.210 nan 0.000 0.435 321 V N 2.627 122.526 119.914 -0.027 0.000 2.970 321 V HA 0.048 4.168 4.120 0.000 0.000 0.260 321 V C 1.368 177.447 176.094 -0.025 0.000 1.100 321 V CA 0.707 62.990 62.300 -0.029 0.000 1.122 321 V CB -1.355 30.454 31.823 -0.024 0.000 0.721 321 V HN 0.781 nan 8.190 nan 0.000 0.483 322 G N -0.186 108.603 108.800 -0.018 0.000 2.651 322 G HA2 0.291 4.251 3.960 0.000 0.000 0.260 322 G HA3 0.291 4.251 3.960 0.000 0.000 0.260 322 G C 0.809 175.699 174.900 -0.017 0.000 1.216 322 G CA 0.466 45.557 45.100 -0.015 0.000 0.913 322 G HN 0.177 nan 8.290 nan 0.000 0.535 323 T N -0.311 114.234 114.554 -0.015 0.000 3.035 323 T HA -0.044 4.306 4.350 0.000 0.000 0.268 323 T C 2.027 176.721 174.700 -0.011 0.000 1.109 323 T CA 1.123 63.213 62.100 -0.016 0.000 1.119 323 T CB -0.058 68.801 68.868 -0.015 0.000 0.900 323 T HN 0.501 nan 8.240 nan 0.000 0.503 324 Q N 0.285 120.082 119.800 -0.005 0.000 2.280 324 Q HA 0.269 4.609 4.340 0.000 0.000 0.202 324 Q C 1.094 177.099 176.000 0.008 0.000 0.903 324 Q CA -0.414 55.391 55.803 0.003 0.000 0.948 324 Q CB 0.555 29.296 28.738 0.005 0.000 1.058 324 Q HN 0.433 nan 8.270 nan 0.000 0.493 325 G N 0.959 109.757 108.800 -0.003 0.000 2.857 325 G HA2 0.558 4.518 3.960 0.000 0.000 0.217 325 G HA3 0.558 4.518 3.960 0.000 0.000 0.217 325 G C -0.741 174.150 174.900 -0.016 0.000 1.357 325 G CA -0.522 44.572 45.100 -0.008 0.000 1.033 325 G HN 0.145 nan 8.290 nan 0.000 0.571 326 K N -1.326 119.054 120.400 -0.034 0.000 2.658 326 K HA 0.524 4.844 4.320 0.000 0.000 0.293 326 K C -3.131 173.430 176.600 -0.064 0.000 1.026 326 K CA -1.402 54.859 56.287 -0.044 0.000 0.871 326 K CB 1.431 33.916 32.500 -0.025 0.000 1.524 326 K HN 0.404 nan 8.250 nan 0.000 0.400 327 P HA 0.311 nan 4.420 nan 0.000 0.279 327 P C -0.799 176.460 177.300 -0.069 0.000 1.276 327 P CA -0.629 62.410 63.100 -0.102 0.000 0.801 327 P CB 0.995 32.613 31.700 -0.137 0.000 1.127 328 A N 0.854 123.628 122.820 -0.075 0.000 2.340 328 A HA 0.591 4.911 4.320 0.000 0.000 0.268 328 A C 0.116 177.766 177.584 0.110 0.000 1.100 328 A CA -0.432 51.637 52.037 0.054 0.000 0.803 328 A CB -0.409 18.674 19.000 0.138 0.000 1.043 328 A HN 0.460 nan 8.150 nan 0.000 0.488 329 I N 0.714 121.465 120.570 0.301 0.000 2.619 329 I HA 0.542 4.712 4.170 0.000 0.000 0.292 329 I C 0.125 176.483 176.117 0.403 0.000 1.100 329 I CA -0.512 60.970 61.300 0.304 0.000 1.043 329 I CB 2.246 40.308 38.000 0.104 0.000 1.239 329 I HN 0.682 nan 8.210 nan 0.000 0.420 330 A N 3.393 126.394 122.820 0.302 0.000 2.303 330 A HA 0.401 4.721 4.320 0.000 0.000 0.320 330 A C 0.364 178.027 177.584 0.132 0.000 1.192 330 A CA -0.375 51.754 52.037 0.154 0.000 0.821 330 A CB 0.438 19.366 19.000 -0.119 0.000 1.188 330 A HN 0.953 nan 8.150 nan 0.000 0.492 331 H N 1.917 121.060 119.070 0.122 0.000 2.293 331 H HA -0.077 4.479 4.556 0.000 0.000 0.300 331 H C 0.970 176.316 175.328 0.030 0.000 1.082 331 H CA 2.487 58.567 56.048 0.054 0.000 1.308 331 H CB 0.017 29.808 29.762 0.049 0.000 1.375 331 H HN 0.795 nan 8.280 nan 0.000 0.495 332 R N -0.809 119.850 120.500 0.265 0.000 3.954 332 R HA -0.192 4.148 4.340 0.000 0.000 0.422 332 R C -0.703 175.737 176.300 0.234 0.000 1.091 332 R CA 1.074 57.288 56.100 0.189 0.000 1.168 332 R CB -1.880 28.451 30.300 0.052 0.000 1.752 332 R HN 0.546 nan 8.270 nan 0.000 0.547 333 D N -0.004 120.641 120.400 0.408 0.000 3.629 333 D HA 0.204 4.844 4.640 0.000 0.000 0.306 333 D C -0.441 175.844 176.300 -0.025 0.000 1.431 333 D CA -0.178 53.960 54.000 0.231 0.000 0.748 333 D CB 0.247 41.184 40.800 0.229 0.000 1.315 333 D HN 0.091 nan 8.370 nan 0.000 0.667 334 L N 1.608 122.683 121.223 -0.246 0.000 2.439 334 L HA 0.379 4.719 4.340 0.000 0.000 0.269 334 L C 0.183 176.781 176.870 -0.453 0.000 1.179 334 L CA 0.547 55.108 54.840 -0.465 0.000 0.828 334 L CB 0.525 42.392 42.059 -0.320 0.000 1.106 334 L HN 0.233 nan 8.230 nan 0.000 0.467 335 K N -0.720 119.417 120.400 -0.438 0.000 2.818 335 K HA 0.081 4.401 4.320 0.000 0.000 0.287 335 K C 0.274 176.776 176.600 -0.164 0.000 1.061 335 K CA -0.205 55.720 56.287 -0.604 0.000 0.858 335 K CB 0.577 32.403 32.500 -1.123 0.000 1.456 335 K HN 0.373 nan 8.250 nan 0.000 0.364 336 S N 0.495 116.237 115.700 0.069 0.000 2.440 336 S HA -0.219 4.251 4.470 0.000 0.000 0.240 336 S C 1.099 175.796 174.600 0.162 0.000 1.014 336 S CA 1.297 59.623 58.200 0.209 0.000 0.980 336 S CB -0.455 63.003 63.200 0.430 0.000 0.775 336 S HN 0.627 nan 8.310 nan 0.000 0.499 337 K N 0.801 121.234 120.400 0.056 0.000 2.418 337 K HA 0.197 4.517 4.320 0.000 0.000 0.195 337 K C 0.559 177.181 176.600 0.036 0.000 1.035 337 K CA 0.448 56.750 56.287 0.024 0.000 1.003 337 K CB -0.055 32.371 32.500 -0.124 0.000 0.793 337 K HN 0.267 nan 8.250 nan 0.000 0.494 338 N N 0.462 119.164 118.700 0.002 0.000 2.235 338 N HA 0.189 4.929 4.740 0.000 0.000 0.209 338 N C -0.568 174.959 175.510 0.028 0.000 1.122 338 N CA 0.227 53.295 53.050 0.030 0.000 0.845 338 N CB 0.623 39.117 38.487 0.012 0.000 1.004 338 N HN 0.073 nan 8.380 nan 0.000 0.499 339 I N 0.888 121.475 120.570 0.028 0.000 2.509 339 I HA 0.365 4.535 4.170 0.000 0.000 0.293 339 I C -0.583 175.542 176.117 0.013 0.000 1.020 339 I CA -0.781 60.530 61.300 0.018 0.000 1.088 339 I CB 2.050 40.059 38.000 0.015 0.000 1.267 339 I HN -0.319 nan 8.210 nan 0.000 0.430 340 L N 5.942 127.148 121.223 -0.028 0.000 2.342 340 L HA 0.655 4.995 4.340 0.000 0.000 0.271 340 L C -0.531 176.219 176.870 -0.200 0.000 1.008 340 L CA -1.041 53.755 54.840 -0.075 0.000 0.818 340 L CB 2.222 44.259 42.059 -0.037 0.000 1.296 340 L HN 0.315 nan 8.230 nan 0.000 0.427 341 V N 2.417 122.187 119.914 -0.240 0.000 2.417 341 V HA 0.440 4.560 4.120 0.000 0.000 0.291 341 V C -0.171 175.755 176.094 -0.279 0.000 1.024 341 V CA -0.542 61.540 62.300 -0.363 0.000 0.861 341 V CB 1.556 32.964 31.823 -0.691 0.000 0.985 341 V HN 0.721 nan 8.190 nan 0.000 0.436 342 K N 4.159 124.382 120.400 -0.294 0.000 2.117 342 K HA 0.369 4.689 4.320 0.000 0.000 0.240 342 K C 0.859 177.482 176.600 0.038 0.000 1.031 342 K CA -0.551 55.640 56.287 -0.160 0.000 0.909 342 K CB 0.820 33.210 32.500 -0.185 0.000 1.097 342 K HN 0.624 nan 8.250 nan 0.000 0.492 343 K N 1.091 121.521 120.400 0.049 0.000 2.103 343 K HA -0.159 4.161 4.320 0.000 0.000 0.207 343 K C 1.173 177.801 176.600 0.046 0.000 1.048 343 K CA 1.691 58.010 56.287 0.053 0.000 0.930 343 K CB -0.112 32.389 32.500 0.003 0.000 0.716 343 K HN 0.527 nan 8.250 nan 0.000 0.444 344 N N -0.155 118.543 118.700 -0.004 0.000 2.362 344 N HA 0.003 4.743 4.740 0.000 0.000 0.211 344 N C 0.423 175.896 175.510 -0.062 0.000 1.170 344 N CA 0.823 53.857 53.050 -0.027 0.000 0.828 344 N CB 0.132 38.602 38.487 -0.030 0.000 1.034 344 N HN 0.195 nan 8.380 nan 0.000 0.475 345 G N -0.635 108.109 108.800 -0.093 0.000 2.249 345 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 345 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 345 G C -0.179 174.617 174.900 -0.175 0.000 1.036 345 G CA 0.874 45.873 45.100 -0.169 0.000 0.824 345 G HN 0.536 nan 8.290 nan 0.000 0.504 346 T N -1.278 113.174 114.554 -0.170 0.000 2.938 346 T HA 0.698 5.048 4.350 0.000 0.000 0.285 346 T C 0.275 174.863 174.700 -0.188 0.000 1.028 346 T CA -0.181 61.831 62.100 -0.147 0.000 1.005 346 T CB 2.232 71.035 68.868 -0.109 0.000 1.157 346 T HN 0.387 nan 8.240 nan 0.000 0.550 347 C N 1.213 120.429 119.300 -0.140 0.000 2.822 347 C HA 0.911 5.371 4.460 0.000 0.000 0.341 347 C C -0.355 174.575 174.990 -0.099 0.000 1.301 347 C CA -0.791 58.144 59.018 -0.140 0.000 1.706 347 C CB 0.851 28.540 27.740 -0.085 0.000 2.178 347 C HN 1.184 nan 8.230 nan 0.000 0.481 348 C N 1.181 120.430 119.300 -0.086 0.000 2.871 348 C HA 0.581 5.041 4.460 0.000 0.000 0.378 348 C C -0.690 174.314 174.990 0.023 0.000 1.052 348 C CA -0.828 58.181 59.018 -0.015 0.000 1.250 348 C CB -1.013 26.714 27.740 -0.022 0.000 1.689 348 C HN 0.736 nan 8.230 nan 0.000 0.506 349 I N 2.488 123.092 120.570 0.057 0.000 2.993 349 I HA 0.523 4.693 4.170 0.000 0.000 0.286 349 I C 0.823 177.023 176.117 0.139 0.000 1.215 349 I CA 0.874 62.222 61.300 0.079 0.000 1.393 349 I CB 0.298 38.357 38.000 0.098 0.000 1.371 349 I HN 1.161 nan 8.210 nan 0.000 0.602 350 A N 3.224 126.153 122.820 0.182 0.000 2.602 350 A HA 0.553 4.873 4.320 0.000 0.000 0.290 350 A C -0.633 177.087 177.584 0.227 0.000 1.114 350 A CA -0.446 51.707 52.037 0.192 0.000 0.683 350 A CB 1.458 20.542 19.000 0.141 0.000 1.281 350 A HN 0.822 nan 8.150 nan 0.000 0.416 351 D N -0.261 120.221 120.400 0.137 0.000 4.248 351 D HA -0.109 4.531 4.640 0.000 0.000 0.248 351 D C -0.528 175.718 176.300 -0.089 0.000 1.056 351 D CA 0.713 54.749 54.000 0.061 0.000 1.191 351 D CB -0.767 40.096 40.800 0.104 0.000 0.870 351 D HN 0.555 nan 8.370 nan 0.000 0.410 352 L N 1.849 122.996 121.223 -0.126 0.000 2.872 352 L HA 0.289 4.629 4.340 0.000 0.000 0.245 352 L C 2.412 179.177 176.870 -0.174 0.000 1.211 352 L CA 0.224 54.889 54.840 -0.292 0.000 1.013 352 L CB 0.395 42.234 42.059 -0.367 0.000 1.326 352 L HN 0.384 nan 8.230 nan 0.000 0.525 353 G N 0.575 109.347 108.800 -0.047 0.000 2.470 353 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 353 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 353 G C 1.330 176.236 174.900 0.010 0.000 1.121 353 G CA 0.562 45.688 45.100 0.043 0.000 0.766 353 G HN 0.376 nan 8.290 nan 0.000 0.553 354 L N 0.210 121.407 121.223 -0.045 0.000 2.693 354 L HA 0.410 4.750 4.340 0.000 0.000 0.235 354 L C 1.647 178.454 176.870 -0.106 0.000 1.127 354 L CA -0.423 54.390 54.840 -0.045 0.000 0.914 354 L CB 0.124 42.177 42.059 -0.009 0.000 1.193 354 L HN 0.163 nan 8.230 nan 0.000 0.502 355 A N 1.267 123.988 122.820 -0.164 0.000 2.583 355 A HA 0.288 4.608 4.320 0.000 0.000 0.231 355 A C 0.102 177.610 177.584 -0.127 0.000 1.065 355 A CA 0.198 52.136 52.037 -0.165 0.000 0.760 355 A CB 0.098 18.976 19.000 -0.204 0.000 1.001 355 A HN 0.140 nan 8.150 nan 0.000 0.509 356 V N 0.151 120.004 119.914 -0.101 0.000 2.656 356 V HA 0.782 4.902 4.120 0.000 0.000 0.307 356 V C -0.210 175.912 176.094 0.045 0.000 1.051 356 V CA -1.077 61.172 62.300 -0.086 0.000 0.893 356 V CB 1.588 33.250 31.823 -0.269 0.000 0.999 356 V HN 0.935 nan 8.190 nan 0.000 0.426 357 R N 1.419 121.905 120.500 -0.023 0.000 2.598 357 R HA 0.629 4.969 4.340 0.000 0.000 0.279 357 R C -1.239 174.940 176.300 -0.202 0.000 0.984 357 R CA -0.776 55.270 56.100 -0.089 0.000 0.999 357 R CB 1.595 31.833 30.300 -0.104 0.000 1.114 357 R HN 0.998 nan 8.270 nan 0.000 0.493 358 H N 0.533 119.271 119.070 -0.554 0.000 2.823 358 H HA 0.184 4.740 4.556 0.000 0.000 0.332 358 H C -1.628 173.459 175.328 -0.401 0.000 0.980 358 H CA -0.771 54.867 56.048 -0.683 0.000 1.286 358 H CB 1.179 29.959 29.762 -1.637 0.000 1.541 358 H HN 0.462 nan 8.280 nan 0.000 0.521 359 D N 3.033 123.018 120.400 -0.691 0.000 2.428 359 D HA 0.127 4.767 4.640 0.000 0.000 0.221 359 D C 0.936 176.821 176.300 -0.692 0.000 1.123 359 D CA 0.204 53.899 54.000 -0.508 0.000 0.869 359 D CB 1.026 41.652 40.800 -0.289 0.000 1.032 359 D HN 0.586 nan 8.370 nan 0.000 0.506 360 S N 3.034 118.392 115.700 -0.570 0.000 2.359 360 S HA -0.240 4.230 4.470 0.000 0.000 0.224 360 S C 2.123 176.616 174.600 -0.180 0.000 1.035 360 S CA 0.715 58.721 58.200 -0.323 0.000 1.018 360 S CB -0.487 62.664 63.200 -0.083 0.000 0.876 360 S HN 0.479 nan 8.310 nan 0.000 0.448 361 A N 0.793 123.524 122.820 -0.149 0.000 2.272 361 A HA 0.085 4.405 4.320 0.000 0.000 0.213 361 A C 1.771 179.300 177.584 -0.091 0.000 1.183 361 A CA 1.565 53.545 52.037 -0.095 0.000 0.719 361 A CB -0.761 18.190 19.000 -0.082 0.000 0.771 361 A HN 0.617 nan 8.150 nan 0.000 0.484 362 T N -2.051 112.427 114.554 -0.127 0.000 3.131 362 T HA 0.162 4.512 4.350 0.000 0.000 0.283 362 T C 0.029 174.677 174.700 -0.087 0.000 0.906 362 T CA 0.250 62.293 62.100 -0.094 0.000 0.882 362 T CB 0.094 68.903 68.868 -0.098 0.000 1.208 362 T HN 0.504 nan 8.240 nan 0.000 0.561 363 D N 3.042 123.362 120.400 -0.133 0.000 2.740 363 D HA -0.144 4.497 4.640 0.000 0.000 0.231 363 D C -0.251 176.046 176.300 -0.006 0.000 1.194 363 D CA 1.186 55.162 54.000 -0.041 0.000 0.673 363 D CB -0.969 39.868 40.800 0.062 0.000 0.995 363 D HN 0.542 nan 8.370 nan 0.000 0.411 364 T N -0.792 113.691 114.554 -0.118 0.000 2.848 364 T HA 0.629 4.979 4.350 0.000 0.000 0.285 364 T C 0.107 174.801 174.700 -0.009 0.000 0.995 364 T CA -1.010 61.070 62.100 -0.034 0.000 0.970 364 T CB 1.427 70.259 68.868 -0.060 0.000 0.976 364 T HN 0.069 nan 8.240 nan 0.000 0.441 365 I N 3.303 123.936 120.570 0.105 0.000 2.313 365 I HA 0.211 4.381 4.170 0.000 0.000 0.286 365 I C 0.290 176.443 176.117 0.061 0.000 1.091 365 I CA -0.523 60.864 61.300 0.146 0.000 1.216 365 I CB 0.570 38.739 38.000 0.283 0.000 1.434 365 I HN 0.752 nan 8.210 nan 0.000 0.487 366 D N 7.312 127.711 120.400 -0.001 0.000 2.357 366 D HA 0.166 4.806 4.640 0.000 0.000 0.265 366 D C -0.257 176.034 176.300 -0.016 0.000 1.334 366 D CA -0.103 53.889 54.000 -0.014 0.000 0.984 366 D CB 0.164 40.938 40.800 -0.043 0.000 1.077 366 D HN 0.272 nan 8.370 nan 0.000 0.514 367 I N 1.467 122.037 120.570 -0.000 0.000 2.437 367 I HA 0.616 4.786 4.170 0.000 0.000 0.298 367 I C 0.895 177.010 176.117 -0.003 0.000 0.984 367 I CA -1.057 60.231 61.300 -0.021 0.000 1.214 367 I CB 1.045 39.054 38.000 0.015 0.000 1.365 367 I HN 0.272 nan 8.210 nan 0.000 0.469 368 A N 4.676 127.484 122.820 -0.019 0.000 2.070 368 A HA 0.542 4.862 4.320 0.000 0.000 0.221 368 A C -1.670 175.937 177.584 0.039 0.000 1.603 368 A CA 0.440 52.486 52.037 0.015 0.000 0.639 368 A CB -1.537 17.466 19.000 0.005 0.000 1.235 368 A HN 0.709 nan 8.150 nan 0.000 0.518 369 P HA 0.383 nan 4.420 nan 0.000 0.303 369 P C -0.767 176.550 177.300 0.028 0.000 1.370 369 P CA -0.579 62.551 63.100 0.051 0.000 0.854 369 P CB 1.170 32.819 31.700 -0.085 0.000 0.946 370 N N 1.812 120.618 118.700 0.176 0.000 2.501 370 N HA -0.026 4.714 4.740 0.000 0.000 0.195 370 N C 0.450 176.089 175.510 0.215 0.000 1.213 370 N CA 0.424 53.574 53.050 0.166 0.000 0.864 370 N CB -0.116 38.460 38.487 0.149 0.000 0.999 370 N HN 0.606 nan 8.380 nan 0.000 0.454 371 H N -1.055 118.060 119.070 0.075 0.000 2.713 371 H HA 0.383 4.939 4.556 0.000 0.000 0.340 371 H C 0.148 175.528 175.328 0.087 0.000 1.271 371 H CA -1.002 55.089 56.048 0.071 0.000 1.306 371 H CB 0.445 30.239 29.762 0.053 0.000 1.839 371 H HN -0.062 nan 8.280 nan 0.000 0.627 372 R N 0.660 121.210 120.500 0.083 0.000 2.489 372 R HA 0.430 4.770 4.340 0.000 0.000 0.287 372 R C 0.014 176.276 176.300 -0.064 0.000 1.053 372 R CA -0.370 55.744 56.100 0.024 0.000 1.036 372 R CB 0.242 30.580 30.300 0.065 0.000 0.966 372 R HN 0.490 nan 8.270 nan 0.000 0.432 373 V N -0.551 119.325 119.914 -0.062 0.000 3.155 373 V HA 0.970 5.090 4.120 0.000 0.000 0.313 373 V C 0.400 176.517 176.094 0.038 0.000 1.162 373 V CA -0.259 62.010 62.300 -0.053 0.000 1.048 373 V CB 1.229 32.988 31.823 -0.107 0.000 1.092 373 V HN 1.257 nan 8.190 nan 0.000 0.447 374 G N 0.179 109.015 108.800 0.060 0.000 2.663 374 G HA2 0.047 4.007 3.960 0.000 0.000 0.686 374 G HA3 0.047 4.007 3.960 0.000 0.000 0.686 374 G C -0.375 174.589 174.900 0.107 0.000 1.288 374 G CA -0.393 44.763 45.100 0.094 0.000 0.836 374 G HN 1.489 nan 8.290 nan 0.000 0.584 375 T N 1.899 116.524 114.554 0.118 0.000 2.829 375 T HA 0.264 4.614 4.350 0.000 0.000 0.293 375 T C 1.787 176.607 174.700 0.199 0.000 0.970 375 T CA 0.644 62.833 62.100 0.148 0.000 1.168 375 T CB 1.064 70.023 68.868 0.152 0.000 0.911 375 T HN 0.681 nan 8.240 nan 0.000 0.535 376 K N 2.834 123.329 120.400 0.159 0.000 2.034 376 K HA -0.176 4.145 4.320 0.000 0.000 0.214 376 K C 2.283 178.996 176.600 0.187 0.000 1.051 376 K CA 1.424 57.797 56.287 0.144 0.000 0.931 376 K CB -0.221 32.338 32.500 0.098 0.000 0.715 376 K HN 0.496 nan 8.250 nan 0.000 0.446 377 R N -0.539 120.086 120.500 0.209 0.000 2.154 377 R HA -0.212 4.128 4.340 0.000 0.000 0.248 377 R C 1.135 177.547 176.300 0.187 0.000 1.155 377 R CA 1.736 57.948 56.100 0.187 0.000 0.979 377 R CB -0.171 30.213 30.300 0.140 0.000 0.869 377 R HN 0.318 nan 8.270 nan 0.000 0.452 378 Y N -0.459 119.950 120.300 0.181 0.000 2.458 378 Y HA 0.262 4.812 4.550 0.000 0.000 0.256 378 Y C 0.467 176.566 175.900 0.331 0.000 1.159 378 Y CA -0.317 57.917 58.100 0.224 0.000 1.261 378 Y CB 0.238 38.782 38.460 0.141 0.000 1.119 378 Y HN -0.067 nan 8.280 nan 0.000 0.524 379 M N 0.937 120.751 119.600 0.358 0.000 2.251 379 M HA 0.138 4.618 4.480 0.000 0.000 0.343 379 M C 0.735 177.098 176.300 0.105 0.000 1.245 379 M CA 0.084 55.514 55.300 0.216 0.000 1.061 379 M CB 0.361 33.031 32.600 0.116 0.000 1.723 379 M HN 0.230 nan 8.290 nan 0.000 0.449 380 A N 5.290 128.069 122.820 -0.069 0.000 2.346 380 A HA 0.333 4.653 4.320 0.000 0.000 0.252 380 A C -1.761 175.559 177.584 -0.440 0.000 1.089 380 A CA -1.339 50.333 52.037 -0.608 0.000 0.797 380 A CB -0.296 18.509 19.000 -0.326 0.000 1.047 380 A HN 0.601 nan 8.150 nan 0.000 0.494 381 P HA -0.186 nan 4.420 nan 0.000 0.214 381 P C 0.833 178.029 177.300 -0.173 0.000 1.163 381 P CA 1.939 64.873 63.100 -0.277 0.000 0.889 381 P CB 0.020 31.581 31.700 -0.232 0.000 0.790 382 E N -0.692 119.414 120.200 -0.158 0.000 2.130 382 E HA -0.143 4.207 4.350 0.000 0.000 0.196 382 E C 1.928 178.470 176.600 -0.098 0.000 0.998 382 E CA 1.097 57.428 56.400 -0.115 0.000 0.806 382 E CB -1.341 28.290 29.700 -0.117 0.000 0.738 382 E HN 0.084 nan 8.360 nan 0.000 0.459 383 V N 0.770 120.626 119.914 -0.097 0.000 2.379 383 V HA -0.200 3.920 4.120 0.000 0.000 0.245 383 V C 2.200 178.271 176.094 -0.038 0.000 1.044 383 V CA 1.368 63.638 62.300 -0.050 0.000 1.036 383 V CB -0.453 31.360 31.823 -0.017 0.000 0.664 383 V HN 0.226 nan 8.190 nan 0.000 0.453 384 L N 1.067 122.253 121.223 -0.062 0.000 1.994 384 L HA -0.193 4.147 4.340 0.000 0.000 0.208 384 L C 2.343 179.185 176.870 -0.047 0.000 1.071 384 L CA 2.193 57.002 54.840 -0.051 0.000 0.745 384 L CB -0.804 41.208 42.059 -0.078 0.000 0.892 384 L HN 0.562 nan 8.230 nan 0.000 0.431 385 D N -2.231 118.133 120.400 -0.060 0.000 2.347 385 D HA -0.199 4.441 4.640 0.000 0.000 0.215 385 D C 0.810 177.086 176.300 -0.039 0.000 0.976 385 D CA 0.503 54.473 54.000 -0.050 0.000 0.884 385 D CB -0.189 40.576 40.800 -0.058 0.000 0.915 385 D HN 0.246 nan 8.370 nan 0.000 0.526 386 D N -0.682 119.695 120.400 -0.038 0.000 3.017 386 D HA -0.188 4.452 4.640 0.000 0.000 0.220 386 D C 0.586 176.861 176.300 -0.042 0.000 1.141 386 D CA 1.040 55.023 54.000 -0.029 0.000 0.848 386 D CB -1.520 39.272 40.800 -0.012 0.000 1.102 386 D HN 0.414 nan 8.370 nan 0.000 0.427 387 S N -0.698 114.968 115.700 -0.056 0.000 2.575 387 S HA 0.134 4.604 4.470 0.000 0.000 0.215 387 S C 1.183 175.733 174.600 -0.083 0.000 0.966 387 S CA -0.391 57.772 58.200 -0.063 0.000 0.911 387 S CB 0.285 63.449 63.200 -0.060 0.000 0.780 387 S HN 0.490 nan 8.310 nan 0.000 0.514 388 I N 2.751 123.263 120.570 -0.097 0.000 2.648 388 I HA 0.081 4.251 4.170 0.000 0.000 0.284 388 I C 0.165 176.184 176.117 -0.165 0.000 1.153 388 I CA -0.110 61.104 61.300 -0.144 0.000 1.426 388 I CB 0.529 38.428 38.000 -0.169 0.000 1.381 388 I HN 0.293 nan 8.210 nan 0.000 0.571 389 N N 7.710 126.282 118.700 -0.213 0.000 2.558 389 N HA 0.207 4.947 4.740 0.000 0.000 0.233 389 N C 0.204 175.538 175.510 -0.294 0.000 1.038 389 N CA -0.629 52.274 53.050 -0.244 0.000 0.934 389 N CB 0.640 38.937 38.487 -0.315 0.000 1.175 389 N HN 0.696 nan 8.380 nan 0.000 0.512 390 M N 2.358 121.833 119.600 -0.209 0.000 2.704 390 M HA -0.026 4.454 4.480 0.000 0.000 0.215 390 M C 1.630 177.949 176.300 0.033 0.000 1.156 390 M CA 0.489 55.703 55.300 -0.144 0.000 1.002 390 M CB -0.074 32.583 32.600 0.095 0.000 1.781 390 M HN 0.475 nan 8.290 nan 0.000 0.486 391 K N 0.132 120.494 120.400 -0.064 0.000 2.348 391 K HA 0.060 4.380 4.320 0.000 0.000 0.194 391 K C -0.173 176.522 176.600 0.159 0.000 1.052 391 K CA 0.336 56.638 56.287 0.025 0.000 1.004 391 K CB 0.523 32.970 32.500 -0.088 0.000 0.873 391 K HN 0.397 nan 8.250 nan 0.000 0.523 392 H N -0.005 119.060 119.070 -0.008 0.000 2.597 392 H HA 0.052 4.608 4.556 0.000 0.000 0.303 392 H C 0.054 175.366 175.328 -0.026 0.000 1.057 392 H CA -0.768 55.271 56.048 -0.016 0.000 1.261 392 H CB 0.990 30.711 29.762 -0.069 0.000 1.397 392 H HN 0.064 nan 8.280 nan 0.000 0.461 393 F N 3.045 123.001 119.950 0.011 0.000 2.192 393 F HA -0.251 4.276 4.527 0.000 0.000 0.301 393 F C 2.011 177.802 175.800 -0.015 0.000 1.079 393 F CA 1.510 59.526 58.000 0.026 0.000 1.303 393 F CB 0.118 38.874 39.000 -0.407 0.000 1.024 393 F HN 0.560 nan 8.300 nan 0.000 0.494 394 E N 0.222 120.335 120.200 -0.146 0.000 2.171 394 E HA -0.189 4.161 4.350 0.000 0.000 0.197 394 E C 2.393 178.824 176.600 -0.283 0.000 0.997 394 E CA 1.347 57.610 56.400 -0.228 0.000 0.810 394 E CB -0.587 29.046 29.700 -0.111 0.000 0.738 394 E HN 0.430 nan 8.360 nan 0.000 0.467 395 S N 0.517 116.032 115.700 -0.309 0.000 2.365 395 S HA -0.173 4.297 4.470 0.000 0.000 0.225 395 S C 1.841 176.179 174.600 -0.437 0.000 1.039 395 S CA 1.397 59.358 58.200 -0.398 0.000 1.033 395 S CB -0.531 62.325 63.200 -0.573 0.000 0.887 395 S HN 0.274 nan 8.310 nan 0.000 0.447 396 F N 1.623 121.394 119.950 -0.298 0.000 2.146 396 F HA -0.028 4.499 4.527 0.000 0.000 0.298 396 F C 2.440 178.021 175.800 -0.365 0.000 1.096 396 F CA 0.811 58.621 58.000 -0.318 0.000 1.275 396 F CB -0.331 38.421 39.000 -0.413 0.000 1.008 396 F HN 0.056 nan 8.300 nan 0.000 0.480 397 K N 0.324 120.466 120.400 -0.429 0.000 2.063 397 K HA -0.177 4.143 4.320 0.000 0.000 0.208 397 K C 2.124 178.628 176.600 -0.160 0.000 1.048 397 K CA 1.465 57.409 56.287 -0.572 0.000 0.928 397 K CB -0.246 31.846 32.500 -0.679 0.000 0.713 397 K HN 0.241 nan 8.250 nan 0.000 0.442 398 R N 0.330 120.755 120.500 -0.124 0.000 2.081 398 R HA -0.088 4.252 4.340 0.000 0.000 0.235 398 R C 2.394 178.728 176.300 0.058 0.000 1.131 398 R CA 1.288 57.377 56.100 -0.018 0.000 0.960 398 R CB -0.386 29.889 30.300 -0.041 0.000 0.856 398 R HN 0.182 nan 8.270 nan 0.000 0.436 399 A N 1.380 124.223 122.820 0.038 0.000 1.978 399 A HA -0.205 4.115 4.320 0.000 0.000 0.220 399 A C 1.485 179.191 177.584 0.202 0.000 1.170 399 A CA 1.803 53.908 52.037 0.113 0.000 0.636 399 A CB -0.378 18.674 19.000 0.086 0.000 0.810 399 A HN 0.172 nan 8.150 nan 0.000 0.448 400 D N 0.040 120.545 120.400 0.174 0.000 2.117 400 D HA -0.125 4.515 4.640 0.000 0.000 0.197 400 D C 1.885 178.276 176.300 0.151 0.000 0.987 400 D CA 0.968 55.086 54.000 0.196 0.000 0.829 400 D CB -0.215 40.776 40.800 0.318 0.000 0.961 400 D HN 0.345 nan 8.370 nan 0.000 0.460 401 I N 0.362 121.021 120.570 0.148 0.000 2.179 401 I HA -0.263 3.907 4.170 0.000 0.000 0.242 401 I C 2.359 178.522 176.117 0.076 0.000 1.088 401 I CA 0.915 62.252 61.300 0.061 0.000 1.357 401 I CB -1.324 36.708 38.000 0.053 0.000 1.051 401 I HN 0.098 nan 8.210 nan 0.000 0.409 402 Y N 2.256 122.602 120.300 0.076 0.000 2.114 402 Y HA -0.281 4.269 4.550 0.000 0.000 0.282 402 Y C 2.575 178.605 175.900 0.217 0.000 1.165 402 Y CA 2.306 60.510 58.100 0.173 0.000 1.148 402 Y CB -0.270 38.289 38.460 0.166 0.000 0.972 402 Y HN 0.106 nan 8.280 nan 0.000 0.504 403 A N 0.550 123.474 122.820 0.172 0.000 1.930 403 A HA -0.186 4.134 4.320 0.000 0.000 0.217 403 A C 2.442 180.070 177.584 0.073 0.000 1.175 403 A CA 1.558 53.679 52.037 0.140 0.000 0.627 403 A CB -0.887 18.270 19.000 0.263 0.000 0.815 403 A HN 0.698 nan 8.150 nan 0.000 0.443 404 M N -0.107 119.472 119.600 -0.035 0.000 2.279 404 M HA -0.079 4.401 4.480 0.000 0.000 0.264 404 M C 1.894 177.990 176.300 -0.340 0.000 1.062 404 M CA 1.584 56.771 55.300 -0.188 0.000 1.099 404 M CB -0.300 32.117 32.600 -0.304 0.000 1.394 404 M HN 0.401 nan 8.290 nan 0.000 0.426 405 G N 0.760 109.418 108.800 -0.236 0.000 2.402 405 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 405 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 405 G C 1.372 176.404 174.900 0.221 0.000 1.162 405 G CA 0.558 45.527 45.100 -0.218 0.000 0.777 405 G HN 0.464 nan 8.290 nan 0.000 0.539 406 L N 0.434 121.833 121.223 0.292 0.000 2.079 406 L HA -0.102 4.238 4.340 0.000 0.000 0.210 406 L C 2.928 180.051 176.870 0.423 0.000 1.081 406 L CA 0.461 55.454 54.840 0.255 0.000 0.752 406 L CB -0.546 41.406 42.059 -0.178 0.000 0.896 406 L HN 0.090 nan 8.230 nan 0.000 0.433 407 V N -0.641 119.501 119.914 0.380 0.000 2.358 407 V HA -0.260 3.860 4.120 0.000 0.000 0.246 407 V C 2.248 178.646 176.094 0.506 0.000 1.047 407 V CA 1.729 64.291 62.300 0.436 0.000 1.035 407 V CB -0.571 31.448 31.823 0.326 0.000 0.658 407 V HN 0.298 nan 8.190 nan 0.000 0.452 408 F N -1.360 118.696 119.950 0.177 0.000 2.161 408 F HA -0.264 4.263 4.527 0.000 0.000 0.300 408 F C 2.295 178.181 175.800 0.143 0.000 1.089 408 F CA 1.601 59.653 58.000 0.086 0.000 1.282 408 F CB -0.275 38.722 39.000 -0.006 0.000 1.010 408 F HN 0.319 nan 8.300 nan 0.000 0.485 409 W N 2.000 123.502 121.300 0.336 0.000 2.354 409 W HA -0.210 4.450 4.660 0.000 0.000 0.315 409 W C 2.187 178.894 176.519 0.313 0.000 1.206 409 W CA 1.975 59.552 57.345 0.387 0.000 1.290 409 W CB -0.475 29.285 29.460 0.501 0.000 1.152 409 W HN 0.002 nan 8.180 nan 0.000 0.489 410 E N -0.043 120.392 120.200 0.392 0.000 2.160 410 E HA -0.252 4.098 4.350 0.000 0.000 0.195 410 E C 2.077 178.717 176.600 0.068 0.000 0.991 410 E CA 1.715 58.207 56.400 0.153 0.000 0.810 410 E CB -0.424 29.542 29.700 0.444 0.000 0.742 410 E HN 0.426 nan 8.360 nan 0.000 0.466 411 I N 0.950 121.571 120.570 0.085 0.000 2.206 411 I HA -0.177 3.993 4.170 0.000 0.000 0.239 411 I C 2.615 178.644 176.117 -0.147 0.000 1.078 411 I CA 0.771 62.066 61.300 -0.007 0.000 1.367 411 I CB -0.407 37.569 38.000 -0.040 0.000 1.078 411 I HN 0.055 nan 8.210 nan 0.000 0.413 412 A N 0.779 123.428 122.820 -0.286 0.000 1.986 412 A HA -0.269 4.051 4.320 0.000 0.000 0.220 412 A C 2.379 179.740 177.584 -0.372 0.000 1.171 412 A CA 1.788 53.488 52.037 -0.562 0.000 0.640 412 A CB -0.772 17.542 19.000 -1.143 0.000 0.811 412 A HN 0.325 nan 8.150 nan 0.000 0.451 413 R N -0.607 119.807 120.500 -0.144 0.000 2.139 413 R HA -0.098 4.242 4.340 0.000 0.000 0.243 413 R C 1.416 177.727 176.300 0.020 0.000 1.145 413 R CA 1.421 57.545 56.100 0.041 0.000 0.976 413 R CB -0.094 30.002 30.300 -0.340 0.000 0.866 413 R HN 0.409 nan 8.270 nan 0.000 0.449 414 R N -0.830 119.645 120.500 -0.042 0.000 2.388 414 R HA 0.088 4.428 4.340 0.000 0.000 0.247 414 R C -0.152 176.098 176.300 -0.082 0.000 0.931 414 R CA -0.070 56.010 56.100 -0.033 0.000 1.082 414 R CB 0.200 30.477 30.300 -0.038 0.000 1.135 414 R HN 0.119 nan 8.270 nan 0.000 0.525 415 C N 2.321 121.566 119.300 -0.092 0.000 2.252 415 C HA 0.245 4.705 4.460 0.000 0.000 0.342 415 C C 0.954 175.916 174.990 -0.046 0.000 1.110 415 C CA -0.363 58.583 59.018 -0.119 0.000 1.581 415 C CB -0.853 26.763 27.740 -0.206 0.000 2.087 415 C HN 0.322 nan 8.230 nan 0.000 0.500 416 S N 6.151 121.814 115.700 -0.060 0.000 2.422 416 S HA 0.516 4.986 4.470 0.000 0.000 0.283 416 S C -0.325 174.282 174.600 0.012 0.000 1.163 416 S CA -0.370 57.840 58.200 0.016 0.000 1.054 416 S CB -0.185 62.950 63.200 -0.109 0.000 0.967 416 S HN 0.708 nan 8.310 nan 0.000 0.499 417 I N 4.571 125.168 120.570 0.045 0.000 2.359 417 I HA 0.405 4.575 4.170 0.000 0.000 0.284 417 I C 1.016 177.156 176.117 0.040 0.000 1.018 417 I CA -0.614 60.699 61.300 0.022 0.000 1.173 417 I CB 1.111 39.121 38.000 0.015 0.000 1.326 417 I HN 0.876 nan 8.210 nan 0.000 0.462 418 G N 4.389 113.207 108.800 0.030 0.000 2.324 418 G HA2 -0.102 3.858 3.960 0.000 0.000 0.292 418 G HA3 -0.102 3.858 3.960 0.000 0.000 0.292 418 G C 0.997 175.928 174.900 0.051 0.000 1.079 418 G CA 0.405 45.524 45.100 0.031 0.000 1.026 418 G HN 1.390 nan 8.290 nan 0.000 0.506 419 G N -0.883 107.965 108.800 0.080 0.000 2.270 419 G HA2 -0.264 3.696 3.960 0.000 0.000 0.268 419 G HA3 -0.264 3.696 3.960 0.000 0.000 0.268 419 G C 0.822 175.809 174.900 0.145 0.000 0.982 419 G CA 1.121 46.295 45.100 0.124 0.000 0.628 419 G HN 2.353 nan 8.290 nan 0.000 0.544 420 I N -0.278 120.355 120.570 0.105 0.000 2.342 420 I HA 0.753 4.923 4.170 0.000 0.000 0.291 420 I C 0.194 176.385 176.117 0.122 0.000 1.010 420 I CA -0.669 60.650 61.300 0.031 0.000 1.308 420 I CB 0.875 38.891 38.000 0.028 0.000 1.400 420 I HN 0.427 nan 8.210 nan 0.000 0.488 421 H N 2.476 121.556 119.070 0.016 0.000 3.060 421 H HA 0.473 5.029 4.556 0.000 0.000 0.330 421 H C -1.580 173.749 175.328 0.002 0.000 1.305 421 H CA -0.940 55.121 56.048 0.021 0.000 1.209 421 H CB 0.817 30.577 29.762 -0.004 0.000 1.913 421 H HN 0.582 nan 8.280 nan 0.000 0.534 422 E N 0.980 121.229 120.200 0.081 0.000 2.342 422 E HA 0.195 4.545 4.350 0.000 0.000 0.257 422 E C -0.319 176.289 176.600 0.014 0.000 1.150 422 E CA -0.434 55.957 56.400 -0.014 0.000 0.926 422 E CB 0.609 30.284 29.700 -0.042 0.000 1.074 422 E HN 0.400 nan 8.360 nan 0.000 0.449 423 D N 0.462 120.826 120.400 -0.060 0.000 2.304 423 D HA 0.006 4.646 4.640 0.000 0.000 0.247 423 D C -0.293 175.934 176.300 -0.122 0.000 1.089 423 D CA -0.251 53.721 54.000 -0.048 0.000 0.910 423 D CB 0.410 41.162 40.800 -0.079 0.000 1.199 423 D HN 0.349 nan 8.370 nan 0.000 0.426 424 Y N 1.537 121.758 120.300 -0.132 0.000 2.712 424 Y HA -0.017 4.533 4.550 0.000 0.000 0.333 424 Y C -0.284 175.509 175.900 -0.177 0.000 1.225 424 Y CA 0.785 58.789 58.100 -0.161 0.000 1.499 424 Y CB 0.381 38.728 38.460 -0.189 0.000 1.288 424 Y HN 0.118 nan 8.280 nan 0.000 0.575 425 Q N 5.790 124.732 119.800 -1.430 0.000 2.320 425 Q HA 0.348 4.688 4.340 0.000 0.000 0.272 425 Q C -1.156 174.503 176.000 -0.569 0.000 1.023 425 Q CA -0.768 54.477 55.803 -0.931 0.000 0.855 425 Q CB 2.264 30.444 28.738 -0.930 0.000 1.367 425 Q HN 0.841 nan 8.270 nan 0.000 0.406 426 L N 2.607 123.778 121.223 -0.087 0.000 2.464 426 L HA 0.335 4.675 4.340 0.000 0.000 0.264 426 L C -1.962 175.075 176.870 0.278 0.000 1.199 426 L CA -1.561 53.415 54.840 0.226 0.000 0.818 426 L CB 0.258 42.491 42.059 0.289 0.000 1.102 426 L HN 0.250 nan 8.230 nan 0.000 0.473 427 P HA -0.012 nan 4.420 nan 0.000 0.269 427 P C -0.907 176.102 177.300 -0.485 0.000 1.209 427 P CA 0.236 62.973 63.100 -0.604 0.000 0.776 427 P CB 0.090 31.217 31.700 -0.954 0.000 0.876 428 Y N -0.554 119.481 120.300 -0.441 0.000 3.825 428 Y HA -0.310 4.240 4.550 0.000 0.000 0.221 428 Y C 1.192 176.955 175.900 -0.228 0.000 1.195 428 Y CA -0.153 57.727 58.100 -0.366 0.000 1.699 428 Y CB -2.747 35.533 38.460 -0.300 0.000 1.531 428 Y HN 0.500 nan 8.280 nan 0.000 0.640 429 Y N -0.196 120.104 120.300 0.002 0.000 2.421 429 Y HA -0.033 4.517 4.550 0.000 0.000 0.292 429 Y C 1.481 177.404 175.900 0.038 0.000 1.136 429 Y CA 1.364 59.489 58.100 0.042 0.000 1.255 429 Y CB -0.311 38.187 38.460 0.064 0.000 0.991 429 Y HN 0.304 nan 8.280 nan 0.000 0.552 430 D N -0.256 119.704 120.400 -0.732 0.000 2.379 430 D HA 0.055 4.695 4.640 0.000 0.000 0.208 430 D C 1.065 177.219 176.300 -0.245 0.000 1.065 430 D CA 0.353 54.071 54.000 -0.469 0.000 0.848 430 D CB -0.446 39.939 40.800 -0.692 0.000 0.949 430 D HN 0.498 nan 8.370 nan 0.000 0.509 431 L N -0.096 121.000 121.223 -0.211 0.000 2.766 431 L HA 0.420 4.760 4.340 0.000 0.000 0.242 431 L C -0.097 176.701 176.870 -0.120 0.000 1.136 431 L CA -0.375 54.368 54.840 -0.162 0.000 0.933 431 L CB 1.310 43.248 42.059 -0.202 0.000 1.241 431 L HN -0.001 nan 8.230 nan 0.000 0.522 432 V N -0.344 119.527 119.914 -0.073 0.000 3.098 432 V HA 0.436 4.556 4.120 0.000 0.000 0.294 432 V C -2.462 173.636 176.094 0.007 0.000 1.351 432 V CA -1.295 60.980 62.300 -0.041 0.000 0.999 432 V CB 2.858 34.648 31.823 -0.056 0.000 1.104 432 V HN -0.101 nan 8.190 nan 0.000 0.438 433 P HA 0.255 nan 4.420 nan 0.000 0.270 433 P C -0.584 176.747 177.300 0.052 0.000 1.223 433 P CA 0.120 63.240 63.100 0.033 0.000 0.785 433 P CB 0.341 32.053 31.700 0.020 0.000 0.923 434 S N 1.699 117.437 115.700 0.064 0.000 2.549 434 S HA 0.007 4.477 4.470 0.000 0.000 0.286 434 S C 0.378 175.015 174.600 0.061 0.000 1.314 434 S CA 0.340 58.586 58.200 0.076 0.000 1.062 434 S CB -0.403 62.843 63.200 0.076 0.000 0.865 434 S HN 0.780 nan 8.310 nan 0.000 0.498 435 D N 1.361 121.801 120.400 0.067 0.000 2.848 435 D HA -0.103 4.537 4.640 0.000 0.000 0.245 435 D C -2.556 173.773 176.300 0.049 0.000 1.122 435 D CA -0.173 53.861 54.000 0.057 0.000 0.769 435 D CB -0.593 40.233 40.800 0.044 0.000 1.025 435 D HN 0.245 nan 8.370 nan 0.000 0.423 436 P HA 0.109 nan 4.420 nan 0.000 0.269 436 P C -0.130 177.189 177.300 0.032 0.000 1.215 436 P CA -0.212 62.909 63.100 0.035 0.000 0.780 436 P CB 0.723 32.446 31.700 0.038 0.000 0.898 437 S N 0.369 116.078 115.700 0.015 0.000 2.672 437 S HA 0.194 4.664 4.470 0.000 0.000 0.276 437 S C 1.203 175.808 174.600 0.008 0.000 1.207 437 S CA -0.694 57.514 58.200 0.014 0.000 1.002 437 S CB 0.571 63.775 63.200 0.006 0.000 0.998 437 S HN 0.142 nan 8.310 nan 0.000 0.542 438 V N 1.215 121.138 119.914 0.014 0.000 2.392 438 V HA -0.167 3.953 4.120 0.000 0.000 0.249 438 V C 2.700 178.785 176.094 -0.014 0.000 1.059 438 V CA 2.360 64.665 62.300 0.008 0.000 1.051 438 V CB -1.239 30.594 31.823 0.018 0.000 0.658 438 V HN 1.034 nan 8.190 nan 0.000 0.455 439 E N 0.108 120.298 120.200 -0.016 0.000 2.072 439 E HA -0.207 4.143 4.350 0.000 0.000 0.190 439 E C 2.242 178.814 176.600 -0.046 0.000 0.982 439 E CA 1.156 57.538 56.400 -0.030 0.000 0.803 439 E CB -0.029 29.658 29.700 -0.022 0.000 0.755 439 E HN 0.714 nan 8.360 nan 0.000 0.453 440 E N -0.023 120.151 120.200 -0.042 0.000 2.085 440 E HA -0.217 4.133 4.350 0.000 0.000 0.194 440 E C 2.136 178.679 176.600 -0.096 0.000 0.994 440 E CA 1.158 57.523 56.400 -0.060 0.000 0.801 440 E CB -0.049 29.625 29.700 -0.044 0.000 0.743 440 E HN 0.316 nan 8.360 nan 0.000 0.453 441 M N 0.232 119.778 119.600 -0.089 0.000 2.099 441 M HA -0.116 4.364 4.480 0.000 0.000 0.262 441 M C 2.336 178.539 176.300 -0.161 0.000 1.067 441 M CA 1.357 56.576 55.300 -0.136 0.000 1.124 441 M CB -0.881 31.677 32.600 -0.070 0.000 1.353 441 M HN 0.036 nan 8.290 nan 0.000 0.410 442 R N 0.629 121.064 120.500 -0.109 0.000 2.105 442 R HA -0.201 4.139 4.340 0.000 0.000 0.239 442 R C 2.232 178.460 176.300 -0.120 0.000 1.135 442 R CA 1.854 57.890 56.100 -0.106 0.000 0.967 442 R CB -0.137 30.120 30.300 -0.072 0.000 0.861 442 R HN 0.304 nan 8.270 nan 0.000 0.442 443 K N -0.163 120.168 120.400 -0.115 0.000 2.025 443 K HA -0.087 4.233 4.320 0.000 0.000 0.207 443 K C 1.807 178.319 176.600 -0.146 0.000 1.049 443 K CA 1.598 57.818 56.287 -0.112 0.000 0.933 443 K CB 0.135 32.579 32.500 -0.094 0.000 0.714 443 K HN 0.089 nan 8.250 nan 0.000 0.438 444 V N 0.389 120.182 119.914 -0.201 0.000 2.453 444 V HA -0.157 3.963 4.120 0.000 0.000 0.247 444 V C 2.198 178.106 176.094 -0.311 0.000 1.048 444 V CA 1.206 63.345 62.300 -0.269 0.000 1.049 444 V CB 0.122 31.723 31.823 -0.370 0.000 0.672 444 V HN 0.136 nan 8.190 nan 0.000 0.457 445 V N -1.350 118.368 119.914 -0.326 0.000 2.374 445 V HA -0.139 3.981 4.120 0.000 0.000 0.241 445 V C 2.420 178.413 176.094 -0.167 0.000 1.034 445 V CA 1.851 63.982 62.300 -0.282 0.000 1.037 445 V CB -0.206 31.450 31.823 -0.279 0.000 0.682 445 V HN 0.570 nan 8.190 nan 0.000 0.463 446 C N -0.244 118.969 119.300 -0.146 0.000 2.587 446 C HA -0.028 4.432 4.460 0.000 0.000 0.282 446 C C 2.610 177.548 174.990 -0.087 0.000 1.277 446 C CA 0.566 59.521 59.018 -0.105 0.000 1.702 446 C CB -0.604 27.079 27.740 -0.095 0.000 2.113 446 C HN 0.599 nan 8.230 nan 0.000 0.490 447 E N 0.766 120.913 120.200 -0.089 0.000 1.997 447 E HA -0.212 4.138 4.350 0.000 0.000 0.196 447 E C 2.083 178.638 176.600 -0.074 0.000 0.990 447 E CA 1.043 57.398 56.400 -0.074 0.000 0.845 447 E CB -0.389 29.268 29.700 -0.072 0.000 0.795 447 E HN 0.580 nan 8.360 nan 0.000 0.479 448 Q N 0.707 120.454 119.800 -0.089 0.000 2.522 448 Q HA -0.150 4.191 4.340 0.000 0.000 0.216 448 Q C -0.288 175.664 176.000 -0.081 0.000 0.986 448 Q CA 0.632 56.384 55.803 -0.085 0.000 0.901 448 Q CB -0.306 28.369 28.738 -0.105 0.000 0.954 448 Q HN 0.186 nan 8.270 nan 0.000 0.502 449 K N 0.302 120.651 120.400 -0.084 0.000 3.156 449 K HA -0.203 4.118 4.320 0.000 0.000 0.266 449 K C -0.859 175.703 176.600 -0.063 0.000 0.966 449 K CA 0.267 56.518 56.287 -0.061 0.000 0.719 449 K CB -1.833 30.650 32.500 -0.028 0.000 1.333 449 K HN 0.273 nan 8.250 nan 0.000 0.468 450 L N 0.275 121.425 121.223 -0.120 0.000 2.344 450 L HA 0.554 4.894 4.340 0.000 0.000 0.272 450 L C 0.445 177.235 176.870 -0.134 0.000 1.035 450 L CA -1.008 53.755 54.840 -0.129 0.000 0.807 450 L CB 1.364 43.317 42.059 -0.176 0.000 1.237 450 L HN 0.066 nan 8.230 nan 0.000 0.442 451 R N 1.148 121.580 120.500 -0.112 0.000 2.867 451 R HA 0.559 4.899 4.340 0.000 0.000 0.268 451 R C -2.578 173.498 176.300 -0.373 0.000 1.014 451 R CA -2.179 53.770 56.100 -0.251 0.000 0.946 451 R CB 1.063 31.185 30.300 -0.296 0.000 1.208 451 R HN 0.207 nan 8.270 nan 0.000 0.477 452 P HA 0.050 nan 4.420 nan 0.000 0.267 452 P C -0.872 176.215 177.300 -0.355 0.000 1.200 452 P CA -0.134 62.401 63.100 -0.943 0.000 0.772 452 P CB 0.405 30.924 31.700 -1.969 0.000 0.855 453 N N 2.240 120.870 118.700 -0.117 0.000 2.442 453 N HA 0.096 4.836 4.740 0.000 0.000 0.265 453 N C -0.592 175.025 175.510 0.179 0.000 1.138 453 N CA 0.068 53.151 53.050 0.055 0.000 0.956 453 N CB -0.250 38.259 38.487 0.036 0.000 1.067 453 N HN 0.253 nan 8.380 nan 0.000 0.474 454 I N 5.458 126.103 120.570 0.125 0.000 2.278 454 I HA 0.207 4.377 4.170 0.000 0.000 0.296 454 I C -1.709 174.217 176.117 -0.319 0.000 1.121 454 I CA -1.855 59.434 61.300 -0.018 0.000 1.267 454 I CB 0.411 38.547 38.000 0.227 0.000 1.447 454 I HN 0.439 nan 8.210 nan 0.000 0.509 455 P HA -0.108 nan 4.420 nan 0.000 0.267 455 P C 0.450 177.530 177.300 -0.366 0.000 1.175 455 P CA 0.445 63.140 63.100 -0.675 0.000 0.763 455 P CB 0.625 31.624 31.700 -1.168 0.000 0.795 456 N N 2.394 120.989 118.700 -0.175 0.000 2.106 456 N HA -0.161 4.579 4.740 0.000 0.000 0.188 456 N C 1.720 177.238 175.510 0.014 0.000 1.029 456 N CA 1.296 54.317 53.050 -0.049 0.000 0.848 456 N CB -0.239 38.231 38.487 -0.029 0.000 1.007 456 N HN 0.371 nan 8.380 nan 0.000 0.423 457 R N -0.834 119.673 120.500 0.012 0.000 2.200 457 R HA -0.135 4.205 4.340 0.000 0.000 0.234 457 R C 0.847 177.297 176.300 0.249 0.000 1.127 457 R CA 1.237 57.401 56.100 0.107 0.000 0.989 457 R CB -0.885 29.480 30.300 0.109 0.000 0.869 457 R HN 0.286 nan 8.270 nan 0.000 0.459 458 W N 1.566 122.879 121.300 0.022 0.000 2.662 458 W HA -0.018 4.642 4.660 0.000 0.000 0.249 458 W C 1.240 177.769 176.519 0.016 0.000 1.251 458 W CA 0.183 57.538 57.345 0.017 0.000 1.277 458 W CB -0.308 29.171 29.460 0.030 0.000 1.140 458 W HN 0.267 nan 8.180 nan 0.000 0.645 459 Q N -1.055 118.876 119.800 0.219 0.000 2.356 459 Q HA 0.038 4.378 4.340 0.000 0.000 0.205 459 Q C 1.985 178.041 176.000 0.093 0.000 0.901 459 Q CA 0.345 56.228 55.803 0.132 0.000 0.938 459 Q CB -0.136 28.662 28.738 0.100 0.000 1.081 459 Q HN 0.131 nan 8.270 nan 0.000 0.517 460 S N 1.040 116.801 115.700 0.102 0.000 2.444 460 S HA -0.156 4.314 4.470 0.000 0.000 0.225 460 S C 1.420 176.044 174.600 0.040 0.000 1.042 460 S CA 1.529 59.769 58.200 0.067 0.000 1.132 460 S CB -0.430 62.814 63.200 0.073 0.000 1.099 460 S HN 0.675 nan 8.310 nan 0.000 0.417 461 C N 0.728 120.043 119.300 0.026 0.000 2.407 461 C HA 0.738 5.198 4.460 0.000 0.000 0.366 461 C C 1.642 176.629 174.990 -0.006 0.000 1.213 461 C CA -0.809 58.210 59.018 0.002 0.000 2.011 461 C CB 1.178 28.907 27.740 -0.017 0.000 2.306 461 C HN 0.585 nan 8.230 nan 0.000 0.527 462 E N 1.551 121.742 120.200 -0.014 0.000 2.033 462 E HA -0.140 4.210 4.350 0.000 0.000 0.199 462 E C 2.109 178.685 176.600 -0.040 0.000 1.011 462 E CA 2.628 59.017 56.400 -0.019 0.000 0.815 462 E CB -0.652 29.036 29.700 -0.021 0.000 0.755 462 E HN 0.867 nan 8.360 nan 0.000 0.451 463 A N 1.009 123.792 122.820 -0.062 0.000 1.859 463 A HA -0.232 4.088 4.320 0.000 0.000 0.218 463 A C 2.268 179.773 177.584 -0.132 0.000 1.209 463 A CA 1.983 53.960 52.037 -0.100 0.000 0.639 463 A CB -1.118 17.812 19.000 -0.118 0.000 0.835 463 A HN 0.413 nan 8.150 nan 0.000 0.450 464 L N -0.998 120.138 121.223 -0.145 0.000 2.129 464 L HA -0.183 4.157 4.340 0.000 0.000 0.212 464 L C 2.665 179.488 176.870 -0.079 0.000 1.087 464 L CA 2.115 56.833 54.840 -0.203 0.000 0.757 464 L CB -1.230 40.733 42.059 -0.160 0.000 0.896 464 L HN 0.451 nan 8.230 nan 0.000 0.434 465 R N -1.209 119.282 120.500 -0.015 0.000 2.057 465 R HA -0.090 4.250 4.340 0.000 0.000 0.229 465 R C 2.292 178.594 176.300 0.003 0.000 1.136 465 R CA 1.007 57.126 56.100 0.030 0.000 0.952 465 R CB -0.391 29.929 30.300 0.032 0.000 0.848 465 R HN 0.102 nan 8.270 nan 0.000 0.430 466 V N 1.089 120.987 119.914 -0.026 0.000 2.250 466 V HA -0.373 3.747 4.120 0.000 0.000 0.250 466 V C 2.399 178.470 176.094 -0.039 0.000 1.060 466 V CA 1.816 64.098 62.300 -0.030 0.000 1.030 466 V CB -0.471 31.325 31.823 -0.046 0.000 0.643 466 V HN 0.335 nan 8.190 nan 0.000 0.445 467 M N -0.234 119.317 119.600 -0.082 0.000 2.080 467 M HA -0.175 4.305 4.480 0.000 0.000 0.260 467 M C 2.460 178.737 176.300 -0.038 0.000 1.068 467 M CA 2.421 57.666 55.300 -0.093 0.000 1.109 467 M CB -1.436 31.022 32.600 -0.237 0.000 1.342 467 M HN 0.447 nan 8.290 nan 0.000 0.405 468 A N 0.065 122.889 122.820 0.007 0.000 1.940 468 A HA -0.226 4.094 4.320 0.000 0.000 0.219 468 A C 2.210 179.801 177.584 0.012 0.000 1.176 468 A CA 2.192 54.299 52.037 0.116 0.000 0.631 468 A CB -0.589 18.566 19.000 0.259 0.000 0.814 468 A HN 0.418 nan 8.150 nan 0.000 0.446 469 K N 0.425 120.826 120.400 0.001 0.000 1.991 469 K HA -0.110 4.210 4.320 0.000 0.000 0.212 469 K C 1.645 178.188 176.600 -0.095 0.000 1.049 469 K CA 2.017 58.290 56.287 -0.022 0.000 0.932 469 K CB -0.631 31.866 32.500 -0.004 0.000 0.717 469 K HN 0.476 nan 8.250 nan 0.000 0.441 470 I N 0.530 121.047 120.570 -0.088 0.000 2.118 470 I HA -0.387 3.783 4.170 0.000 0.000 0.241 470 I C 2.499 178.427 176.117 -0.316 0.000 1.070 470 I CA 2.036 63.257 61.300 -0.131 0.000 1.327 470 I CB -0.409 37.593 38.000 0.002 0.000 1.034 470 I HN 0.268 nan 8.210 nan 0.000 0.405 471 M N -0.054 119.313 119.600 -0.389 0.000 2.108 471 M HA -0.263 4.217 4.480 0.000 0.000 0.257 471 M C 2.460 178.058 176.300 -1.171 0.000 1.071 471 M CA 1.941 56.687 55.300 -0.923 0.000 1.093 471 M CB -0.601 31.475 32.600 -0.873 0.000 1.345 471 M HN 0.187 nan 8.290 nan 0.000 0.403 472 R N 0.342 120.491 120.500 -0.585 0.000 2.066 472 R HA -0.089 4.251 4.340 0.000 0.000 0.232 472 R C 1.581 177.563 176.300 -0.530 0.000 1.131 472 R CA 1.206 57.118 56.100 -0.314 0.000 0.955 472 R CB -0.436 29.826 30.300 -0.064 0.000 0.851 472 R HN 0.541 nan 8.270 nan 0.000 0.432 473 E N -0.134 119.723 120.200 -0.572 0.000 2.526 473 E HA -0.060 4.290 4.350 0.000 0.000 0.198 473 E C 1.000 177.178 176.600 -0.704 0.000 1.091 473 E CA 0.081 55.968 56.400 -0.855 0.000 0.880 473 E CB 0.095 29.593 29.700 -0.337 0.000 0.873 473 E HN 0.319 nan 8.360 nan 0.000 0.527 474 C N -0.643 118.319 119.300 -0.562 0.000 2.964 474 C HA 0.096 4.556 4.460 0.000 0.000 0.358 474 C C 1.334 176.337 174.990 0.021 0.000 1.289 474 C CA -0.573 58.261 59.018 -0.306 0.000 1.856 474 C CB -0.267 27.224 27.740 -0.416 0.000 2.488 474 C HN 0.613 nan 8.230 nan 0.000 0.604 475 W N 0.596 121.835 121.300 -0.100 0.000 3.256 475 W HA 0.307 4.967 4.660 0.000 0.000 0.269 475 W C 0.597 177.246 176.519 0.217 0.000 1.310 475 W CA -1.285 56.138 57.345 0.130 0.000 1.673 475 W CB -1.525 27.983 29.460 0.080 0.000 1.115 475 W HN 0.398 nan 8.180 nan 0.000 0.686 476 Y N 0.572 121.051 120.300 0.299 0.000 2.903 476 Y HA -0.027 4.523 4.550 0.000 0.000 0.338 476 Y C 1.853 177.834 175.900 0.136 0.000 1.265 476 Y CA 0.103 58.308 58.100 0.176 0.000 1.532 476 Y CB 0.613 39.138 38.460 0.109 0.000 1.293 476 Y HN -0.091 nan 8.280 nan 0.000 0.609 477 A N 2.915 125.881 122.820 0.243 0.000 1.930 477 A HA -0.175 4.145 4.320 0.000 0.000 0.217 477 A C 1.079 178.703 177.584 0.066 0.000 1.175 477 A CA 0.847 52.945 52.037 0.101 0.000 0.627 477 A CB -0.264 18.764 19.000 0.046 0.000 0.815 477 A HN 0.760 nan 8.150 nan 0.000 0.443 478 N N 0.465 119.215 118.700 0.082 0.000 2.406 478 N HA 0.210 4.950 4.740 0.000 0.000 0.251 478 N C 1.137 176.705 175.510 0.096 0.000 1.069 478 N CA 0.588 53.666 53.050 0.047 0.000 0.947 478 N CB 1.261 39.749 38.487 0.003 0.000 1.111 478 N HN 0.120 nan 8.380 nan 0.000 0.497 479 G N 3.335 112.167 108.800 0.053 0.000 2.446 479 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 479 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 479 G C 1.296 176.236 174.900 0.067 0.000 1.168 479 G CA 1.022 46.157 45.100 0.058 0.000 0.771 479 G HN 0.712 nan 8.290 nan 0.000 0.551 480 A N 0.647 123.491 122.820 0.039 0.000 2.186 480 A HA 0.317 4.637 4.320 0.000 0.000 0.219 480 A C 2.563 180.188 177.584 0.068 0.000 1.159 480 A CA 2.016 54.074 52.037 0.034 0.000 0.680 480 A CB -0.377 18.631 19.000 0.014 0.000 0.787 480 A HN 0.787 nan 8.150 nan 0.000 0.467 481 A N -0.482 122.408 122.820 0.116 0.000 2.081 481 A HA 0.185 4.505 4.320 0.000 0.000 0.214 481 A C 1.351 179.165 177.584 0.383 0.000 1.158 481 A CA -0.122 52.026 52.037 0.186 0.000 0.724 481 A CB -0.031 19.009 19.000 0.067 0.000 0.826 481 A HN 0.543 nan 8.150 nan 0.000 0.463 482 R N -0.456 120.220 120.500 0.293 0.000 2.738 482 R HA 0.432 4.772 4.340 0.000 0.000 0.268 482 R C -0.392 175.951 176.300 0.072 0.000 1.062 482 R CA -0.427 55.760 56.100 0.146 0.000 1.158 482 R CB 0.291 30.643 30.300 0.087 0.000 1.046 482 R HN 0.306 nan 8.270 nan 0.000 0.493 483 L N 0.598 121.817 121.223 -0.006 0.000 2.476 483 L HA 0.123 4.463 4.340 0.000 0.000 0.264 483 L C 0.969 177.846 176.870 0.011 0.000 1.224 483 L CA 0.020 54.859 54.840 -0.002 0.000 0.821 483 L CB 0.413 42.444 42.059 -0.046 0.000 1.101 483 L HN 0.759 nan 8.230 nan 0.000 0.488 484 T N -2.006 112.563 114.554 0.024 0.000 2.943 484 T HA 0.503 4.853 4.350 0.000 0.000 0.284 484 T C 0.874 175.597 174.700 0.038 0.000 1.015 484 T CA -0.285 61.842 62.100 0.045 0.000 1.042 484 T CB 1.739 70.638 68.868 0.051 0.000 1.055 484 T HN 0.613 nan 8.240 nan 0.000 0.500 485 A N 1.135 123.994 122.820 0.065 0.000 1.908 485 A HA 0.014 4.334 4.320 0.000 0.000 0.218 485 A C 2.222 179.820 177.584 0.023 0.000 1.181 485 A CA 1.397 53.444 52.037 0.017 0.000 0.627 485 A CB -1.132 17.851 19.000 -0.030 0.000 0.818 485 A HN 0.889 nan 8.150 nan 0.000 0.445 486 L N -1.280 119.966 121.223 0.039 0.000 2.083 486 L HA -0.197 4.143 4.340 0.000 0.000 0.209 486 L C 2.743 179.633 176.870 0.034 0.000 1.083 486 L CA 1.741 56.602 54.840 0.036 0.000 0.752 486 L CB -0.228 41.854 42.059 0.039 0.000 0.899 486 L HN 0.415 nan 8.230 nan 0.000 0.433 487 R N 0.621 121.140 120.500 0.032 0.000 2.070 487 R HA -0.169 4.172 4.340 0.000 0.000 0.232 487 R C 2.046 178.363 176.300 0.028 0.000 1.138 487 R CA 1.991 58.107 56.100 0.027 0.000 0.936 487 R CB -0.749 29.566 30.300 0.024 0.000 0.839 487 R HN 0.347 nan 8.270 nan 0.000 0.429 488 I N 0.892 121.479 120.570 0.029 0.000 2.208 488 I HA -0.309 3.861 4.170 0.000 0.000 0.245 488 I C 2.520 178.678 176.117 0.068 0.000 1.097 488 I CA 1.629 62.960 61.300 0.052 0.000 1.363 488 I CB -0.492 37.540 38.000 0.054 0.000 1.051 488 I HN 0.292 nan 8.210 nan 0.000 0.413 489 K N 1.708 122.143 120.400 0.058 0.000 2.063 489 K HA -0.265 4.055 4.320 0.000 0.000 0.208 489 K C 2.170 178.793 176.600 0.038 0.000 1.048 489 K CA 1.745 58.064 56.287 0.054 0.000 0.928 489 K CB -0.024 32.505 32.500 0.048 0.000 0.713 489 K HN 0.172 nan 8.250 nan 0.000 0.442 490 K N 0.061 120.480 120.400 0.033 0.000 1.984 490 K HA -0.129 4.191 4.320 0.000 0.000 0.209 490 K C 2.205 178.815 176.600 0.018 0.000 1.046 490 K CA 2.092 58.394 56.287 0.024 0.000 0.934 490 K CB -0.346 32.168 32.500 0.023 0.000 0.717 490 K HN 0.333 nan 8.250 nan 0.000 0.438 491 T N -0.305 114.260 114.554 0.019 0.000 2.833 491 T HA -0.128 4.222 4.350 0.000 0.000 0.269 491 T C 1.770 176.471 174.700 0.003 0.000 1.054 491 T CA 0.989 63.096 62.100 0.011 0.000 1.135 491 T CB -0.111 68.765 68.868 0.013 0.000 0.869 491 T HN 0.123 nan 8.240 nan 0.000 0.466 492 L N 1.105 122.334 121.223 0.009 0.000 2.240 492 L HA 0.305 4.645 4.340 0.000 0.000 0.211 492 L C 2.840 179.696 176.870 -0.022 0.000 1.106 492 L CA 1.335 56.166 54.840 -0.014 0.000 0.793 492 L CB -0.861 41.198 42.059 -0.000 0.000 0.927 492 L HN 0.379 nan 8.230 nan 0.000 0.446 493 S N -1.553 114.144 115.700 -0.005 0.000 2.428 493 S HA -0.179 4.291 4.470 0.000 0.000 0.230 493 S C 1.918 176.511 174.600 -0.011 0.000 1.014 493 S CA 1.060 59.257 58.200 -0.006 0.000 0.957 493 S CB 0.016 63.221 63.200 0.007 0.000 0.784 493 S HN 0.490 nan 8.310 nan 0.000 0.499 494 Q N 1.043 120.838 119.800 -0.008 0.000 1.994 494 Q HA 0.031 4.371 4.340 0.000 0.000 0.198 494 Q C 2.061 178.050 176.000 -0.018 0.000 0.976 494 Q CA 1.568 57.365 55.803 -0.009 0.000 0.828 494 Q CB -0.802 27.934 28.738 -0.005 0.000 0.894 494 Q HN 0.498 nan 8.270 nan 0.000 0.432 495 L N 0.139 121.346 121.223 -0.025 0.000 2.081 495 L HA -0.180 4.160 4.340 0.000 0.000 0.212 495 L C 2.248 179.093 176.870 -0.042 0.000 1.080 495 L CA 2.470 57.288 54.840 -0.036 0.000 0.754 495 L CB -1.292 40.737 42.059 -0.050 0.000 0.893 495 L HN 0.308 nan 8.230 nan 0.000 0.433 496 S N -1.233 114.441 115.700 -0.044 0.000 2.383 496 S HA -0.282 4.188 4.470 0.000 0.000 0.229 496 S C 2.027 176.606 174.600 -0.035 0.000 1.030 496 S CA 1.613 59.786 58.200 -0.046 0.000 1.002 496 S CB -0.395 62.779 63.200 -0.044 0.000 0.829 496 S HN 0.742 nan 8.310 nan 0.000 0.467 497 Q N -0.254 119.531 119.800 -0.026 0.000 2.435 497 Q HA 0.079 4.419 4.340 0.000 0.000 0.207 497 Q C 1.365 177.353 176.000 -0.020 0.000 0.956 497 Q CA 0.505 56.295 55.803 -0.020 0.000 0.917 497 Q CB 0.007 28.737 28.738 -0.014 0.000 0.997 497 Q HN 0.648 nan 8.270 nan 0.000 0.497 498 Q N -0.505 119.281 119.800 -0.023 0.000 2.322 498 Q HA -0.016 4.324 4.340 0.000 0.000 0.203 498 Q C 0.408 176.393 176.000 -0.024 0.000 0.923 498 Q CA 0.299 56.089 55.803 -0.021 0.000 0.949 498 Q CB 0.612 29.337 28.738 -0.021 0.000 1.039 498 Q HN 0.369 nan 8.270 nan 0.000 0.496 499 E N -1.180 119.003 120.200 -0.028 0.000 2.879 499 E HA 0.248 4.598 4.350 0.000 0.000 0.206 499 E C 0.772 177.355 176.600 -0.028 0.000 0.969 499 E CA 0.666 57.048 56.400 -0.030 0.000 1.496 499 E CB 1.168 30.845 29.700 -0.039 0.000 1.454 499 E HN 0.196 nan 8.360 nan 0.000 0.750 500 G N 0.000 108.783 108.800 -0.029 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 45.084 45.100 -0.026 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925