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_A 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 0.000 176.189 176.117 0.119 0.000 1.063 171 I CA 0.000 61.379 61.300 0.132 0.000 1.566 171 I CB 0.000 38.148 38.000 0.247 0.000 1.214 172 S N 3.318 119.071 115.700 0.088 0.000 2.634 172 S HA 0.517 4.987 4.470 0.000 0.000 0.261 172 S C 0.108 174.740 174.600 0.053 0.000 1.271 172 S CA -0.607 57.628 58.200 0.060 0.000 0.985 172 S CB 0.981 64.206 63.200 0.041 0.000 0.968 172 S HN 0.476 nan 8.310 nan 0.000 0.568 173 E N 0.083 120.298 120.200 0.024 0.000 2.459 173 E HA 0.396 4.746 4.350 0.000 0.000 0.264 173 E C 1.481 178.086 176.600 0.008 0.000 1.055 173 E CA 1.332 57.734 56.400 0.003 0.000 0.957 173 E CB -0.407 29.289 29.700 -0.006 0.000 0.952 173 E HN 1.070 nan 8.360 nan 0.000 0.448 174 G N 2.083 110.876 108.800 -0.011 0.000 2.302 174 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 174 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 174 G C 0.568 175.483 174.900 0.025 0.000 0.995 174 G CA 0.620 45.717 45.100 -0.004 0.000 0.622 174 G HN 0.581 nan 8.290 nan 0.000 0.538 175 T N 2.135 116.728 114.554 0.065 0.000 2.940 175 T HA 0.473 4.823 4.350 0.000 0.000 0.309 175 T C 0.801 175.617 174.700 0.194 0.000 1.056 175 T CA 1.051 63.233 62.100 0.138 0.000 1.137 175 T CB 1.102 70.096 68.868 0.210 0.000 0.976 175 T HN 1.051 nan 8.240 nan 0.000 0.547 176 T N 0.719 115.403 114.554 0.217 0.000 2.924 176 T HA 0.479 4.829 4.350 0.000 0.000 0.291 176 T C 1.092 176.005 174.700 0.356 0.000 1.045 176 T CA -1.053 61.212 62.100 0.275 0.000 1.015 176 T CB 1.264 70.210 68.868 0.130 0.000 1.103 176 T HN 0.220 nan 8.240 nan 0.000 0.496 177 L N 1.102 122.580 121.223 0.424 0.000 2.013 177 L HA -0.002 4.338 4.340 0.000 0.000 0.212 177 L C 2.440 179.370 176.870 0.101 0.000 1.073 177 L CA 2.023 56.989 54.840 0.209 0.000 0.753 177 L CB -1.052 41.139 42.059 0.219 0.000 0.890 177 L HN 0.782 nan 8.230 nan 0.000 0.432 178 K N 0.050 120.516 120.400 0.111 0.000 2.034 178 K HA -0.207 4.113 4.320 0.000 0.000 0.214 178 K C 1.905 178.567 176.600 0.105 0.000 1.051 178 K CA 1.960 58.301 56.287 0.090 0.000 0.931 178 K CB -0.616 31.925 32.500 0.069 0.000 0.715 178 K HN 0.453 nan 8.250 nan 0.000 0.446 179 D N 0.222 120.676 120.400 0.090 0.000 2.116 179 D HA -0.193 4.447 4.640 0.000 0.000 0.193 179 D C 1.980 178.349 176.300 0.115 0.000 0.998 179 D CA 1.275 55.328 54.000 0.088 0.000 0.836 179 D CB -0.175 40.667 40.800 0.071 0.000 0.951 179 D HN 0.141 nan 8.370 nan 0.000 0.449 180 L N 0.708 121.971 121.223 0.066 0.000 1.970 180 L HA -0.189 4.151 4.340 0.000 0.000 0.212 180 L C 2.738 179.623 176.870 0.025 0.000 1.071 180 L CA 0.955 55.801 54.840 0.011 0.000 0.751 180 L CB -0.504 41.496 42.059 -0.098 0.000 0.889 180 L HN 0.017 nan 8.230 nan 0.000 0.432 181 I N -1.223 119.359 120.570 0.020 0.000 2.118 181 I HA -0.404 3.766 4.170 0.000 0.000 0.241 181 I C 2.615 178.764 176.117 0.054 0.000 1.070 181 I CA 1.857 63.168 61.300 0.019 0.000 1.327 181 I CB -0.545 37.469 38.000 0.023 0.000 1.034 181 I HN 0.212 nan 8.210 nan 0.000 0.405 182 Y N 1.946 122.243 120.300 -0.006 0.000 2.114 182 Y HA -0.361 4.189 4.550 0.000 0.000 0.282 182 Y C 2.324 178.224 175.900 -0.001 0.000 1.165 182 Y CA 2.030 60.130 58.100 -0.000 0.000 1.148 182 Y CB -0.292 38.171 38.460 0.006 0.000 0.972 182 Y HN 0.225 nan 8.280 nan 0.000 0.504 183 D N 0.184 120.691 120.400 0.179 0.000 2.097 183 D HA -0.223 4.417 4.640 0.000 0.000 0.195 183 D C 2.317 178.602 176.300 -0.024 0.000 0.989 183 D CA 2.105 56.159 54.000 0.091 0.000 0.827 183 D CB -0.441 40.426 40.800 0.112 0.000 0.966 183 D HN 0.644 nan 8.370 nan 0.000 0.456 184 M N -0.106 119.479 119.600 -0.024 0.000 2.132 184 M HA -0.075 4.405 4.480 0.000 0.000 0.263 184 M C 2.082 178.342 176.300 -0.067 0.000 1.065 184 M CA 1.398 56.678 55.300 -0.034 0.000 1.122 184 M CB -0.919 31.669 32.600 -0.019 0.000 1.365 184 M HN -0.274 nan 8.290 nan 0.000 0.411 185 T N 1.567 116.059 114.554 -0.103 0.000 2.652 185 T HA -0.118 4.232 4.350 0.000 0.000 0.267 185 T C 1.581 176.167 174.700 -0.190 0.000 1.039 185 T CA 2.316 64.334 62.100 -0.137 0.000 1.153 185 T CB -0.696 68.072 68.868 -0.167 0.000 0.863 185 T HN 0.731 nan 8.240 nan 0.000 0.428 186 T N 0.077 114.438 114.554 -0.323 0.000 3.268 186 T HA 0.484 4.834 4.350 0.000 0.000 0.244 186 T C 0.141 174.744 174.700 -0.162 0.000 0.915 186 T CA -0.525 61.389 62.100 -0.308 0.000 0.935 186 T CB 0.051 68.567 68.868 -0.587 0.000 1.110 186 T HN 0.114 nan 8.240 nan 0.000 0.573 187 S N -0.732 114.908 115.700 -0.101 0.000 2.704 187 S HA 0.669 5.140 4.470 0.000 0.000 0.305 187 S C 1.672 176.251 174.600 -0.035 0.000 1.107 187 S CA -0.174 57.997 58.200 -0.049 0.000 0.993 187 S CB 1.102 64.283 63.200 -0.032 0.000 1.110 187 S HN 0.418 nan 8.310 nan 0.000 0.534 188 G N 1.118 109.907 108.800 -0.019 0.000 2.422 188 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 188 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 188 G C 0.488 175.381 174.900 -0.011 0.000 1.140 188 G CA 0.812 45.904 45.100 -0.013 0.000 0.775 188 G HN 0.920 nan 8.290 nan 0.000 0.545 189 S N -0.690 115.003 115.700 -0.011 0.000 2.578 189 S HA 0.546 5.016 4.470 0.000 0.000 0.283 189 S C 1.155 175.750 174.600 -0.008 0.000 1.195 189 S CA -0.020 58.175 58.200 -0.008 0.000 1.050 189 S CB 1.924 65.121 63.200 -0.006 0.000 1.012 189 S HN 0.194 nan 8.310 nan 0.000 0.511 190 G N 1.124 109.922 108.800 -0.003 0.000 2.920 190 G HA2 0.137 4.097 3.960 0.000 0.000 0.208 190 G HA3 0.137 4.097 3.960 0.000 0.000 0.208 190 G C 0.674 175.579 174.900 0.007 0.000 1.159 190 G CA 0.178 45.280 45.100 0.004 0.000 0.784 190 G HN 0.986 nan 8.290 nan 0.000 0.535 191 S N -0.505 115.196 115.700 0.001 0.000 2.587 191 S HA 0.564 5.034 4.470 0.000 0.000 0.260 191 S C 0.785 175.392 174.600 0.012 0.000 1.353 191 S CA 0.090 58.291 58.200 0.002 0.000 0.995 191 S CB 1.415 64.614 63.200 -0.003 0.000 0.912 191 S HN 0.358 nan 8.310 nan 0.000 0.568 192 G N -0.329 108.485 108.800 0.023 0.000 2.990 192 G HA2 0.561 4.521 3.960 0.000 0.000 0.208 192 G HA3 0.561 4.521 3.960 0.000 0.000 0.208 192 G C -0.346 174.565 174.900 0.019 0.000 1.334 192 G CA -1.431 43.691 45.100 0.035 0.000 1.024 192 G HN 0.800 nan 8.290 nan 0.000 0.574 193 L N 1.076 122.306 121.223 0.011 0.000 2.499 193 L HA 0.163 4.503 4.340 0.000 0.000 0.281 193 L C -1.957 174.913 176.870 0.001 0.000 1.234 193 L CA -1.033 53.801 54.840 -0.011 0.000 0.839 193 L CB 0.115 42.143 42.059 -0.051 0.000 1.104 193 L HN 0.206 nan 8.230 nan 0.000 0.500 194 P HA 0.054 nan 4.420 nan 0.000 0.271 194 P C 0.428 177.731 177.300 0.005 0.000 1.216 194 P CA -0.426 62.676 63.100 0.003 0.000 0.771 194 P CB 0.650 32.350 31.700 0.001 0.000 0.864 195 L N 3.175 124.407 121.223 0.016 0.000 2.051 195 L HA -0.227 4.113 4.340 0.000 0.000 0.214 195 L C 2.151 179.030 176.870 0.016 0.000 1.076 195 L CA 1.836 56.691 54.840 0.025 0.000 0.758 195 L CB -1.397 40.681 42.059 0.033 0.000 0.890 195 L HN 0.414 nan 8.230 nan 0.000 0.433 196 L N -1.197 120.032 121.223 0.011 0.000 2.079 196 L HA -0.168 4.172 4.340 0.000 0.000 0.210 196 L C 2.319 179.187 176.870 -0.002 0.000 1.081 196 L CA 1.537 56.381 54.840 0.008 0.000 0.752 196 L CB -0.385 41.680 42.059 0.010 0.000 0.896 196 L HN 0.057 nan 8.230 nan 0.000 0.433 197 V N -0.717 119.189 119.914 -0.013 0.000 2.379 197 V HA -0.266 3.854 4.120 0.000 0.000 0.245 197 V C 2.507 178.556 176.094 -0.075 0.000 1.044 197 V CA 1.814 64.090 62.300 -0.040 0.000 1.036 197 V CB -0.716 31.075 31.823 -0.052 0.000 0.664 197 V HN 0.526 nan 8.190 nan 0.000 0.453 198 Q N -0.057 119.708 119.800 -0.058 0.000 2.061 198 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 198 Q C 2.443 178.417 176.000 -0.044 0.000 0.984 198 Q CA 2.135 57.898 55.803 -0.067 0.000 0.846 198 Q CB -0.293 28.439 28.738 -0.009 0.000 0.902 198 Q HN 0.514 nan 8.270 nan 0.000 0.421 199 R N 0.422 120.914 120.500 -0.013 0.000 2.080 199 R HA -0.140 4.200 4.340 0.000 0.000 0.236 199 R C 2.168 178.457 176.300 -0.018 0.000 1.137 199 R CA 2.283 58.376 56.100 -0.012 0.000 0.943 199 R CB -0.733 29.565 30.300 -0.003 0.000 0.846 199 R HN 0.147 nan 8.270 nan 0.000 0.431 200 T N 0.958 115.510 114.554 -0.004 0.000 2.720 200 T HA -0.120 4.230 4.350 0.000 0.000 0.268 200 T C 1.827 176.573 174.700 0.076 0.000 1.037 200 T CA 1.758 63.882 62.100 0.039 0.000 1.144 200 T CB -0.236 68.667 68.868 0.058 0.000 0.864 200 T HN 0.187 nan 8.240 nan 0.000 0.444 201 I N 1.323 121.865 120.570 -0.046 0.000 2.113 201 I HA -0.211 3.959 4.170 0.000 0.000 0.238 201 I C 3.001 179.130 176.117 0.021 0.000 1.070 201 I CA 1.242 62.427 61.300 -0.191 0.000 1.332 201 I CB -0.718 36.980 38.000 -0.504 0.000 1.044 201 I HN 0.201 nan 8.210 nan 0.000 0.402 202 A N 1.156 123.977 122.820 0.002 0.000 1.869 202 A HA -0.257 4.063 4.320 0.000 0.000 0.218 202 A C 2.229 179.819 177.584 0.010 0.000 1.203 202 A CA 1.935 54.017 52.037 0.074 0.000 0.638 202 A CB -0.839 18.168 19.000 0.012 0.000 0.831 202 A HN 0.401 nan 8.150 nan 0.000 0.450 203 R N -1.240 119.223 120.500 -0.063 0.000 2.343 203 R HA 0.054 4.394 4.340 0.000 0.000 0.202 203 R C 0.698 177.010 176.300 0.020 0.000 1.023 203 R CA 0.951 56.992 56.100 -0.099 0.000 1.084 203 R CB -0.273 29.964 30.300 -0.105 0.000 0.956 203 R HN 0.461 nan 8.270 nan 0.000 0.478 204 T N -0.282 114.357 114.554 0.141 0.000 3.087 204 T HA 0.303 4.653 4.350 0.000 0.000 0.283 204 T C 0.441 175.290 174.700 0.249 0.000 0.956 204 T CA -0.308 61.903 62.100 0.186 0.000 0.894 204 T CB 0.401 69.424 68.868 0.258 0.000 1.160 204 T HN -0.011 nan 8.240 nan 0.000 0.532 205 I N 1.612 122.378 120.570 0.327 0.000 2.882 205 I HA 0.232 4.402 4.170 0.000 0.000 0.286 205 I C -0.273 175.967 176.117 0.205 0.000 1.139 205 I CA -0.229 61.274 61.300 0.338 0.000 1.379 205 I CB 1.194 39.423 38.000 0.381 0.000 1.410 205 I HN -0.157 nan 8.210 nan 0.000 0.594 206 V N 6.275 126.272 119.914 0.137 0.000 2.380 206 V HA 0.280 4.401 4.120 0.000 0.000 0.286 206 V C 0.086 176.221 176.094 0.068 0.000 1.015 206 V CA -0.641 61.709 62.300 0.082 0.000 0.834 206 V CB 1.260 33.102 31.823 0.032 0.000 1.009 206 V HN 0.416 nan 8.190 nan 0.000 0.428 207 L N 4.315 125.573 121.223 0.057 0.000 2.456 207 L HA 0.190 4.530 4.340 0.000 0.000 0.272 207 L C 1.177 178.113 176.870 0.109 0.000 1.189 207 L CA 0.022 54.887 54.840 0.043 0.000 0.846 207 L CB 0.599 42.593 42.059 -0.108 0.000 1.111 207 L HN 0.669 nan 8.230 nan 0.000 0.475 208 Q N 2.161 122.052 119.800 0.152 0.000 2.205 208 Q HA 0.142 4.482 4.340 0.000 0.000 0.193 208 Q C -0.193 175.935 176.000 0.215 0.000 0.995 208 Q CA 0.758 56.634 55.803 0.122 0.000 0.842 208 Q CB 0.317 29.074 28.738 0.031 0.000 0.941 208 Q HN 0.771 nan 8.270 nan 0.000 0.515 209 E N -1.099 119.228 120.200 0.211 0.000 2.437 209 E HA 0.396 4.746 4.350 0.000 0.000 0.280 209 E C -1.179 175.245 176.600 -0.293 0.000 1.044 209 E CA -0.625 55.809 56.400 0.056 0.000 0.826 209 E CB 0.726 30.408 29.700 -0.030 0.000 1.358 209 E HN -0.011 nan 8.360 nan 0.000 0.459 210 S N -0.398 114.756 115.700 -0.911 0.000 2.579 210 S HA 0.292 4.762 4.470 0.000 0.000 0.275 210 S C 0.523 174.856 174.600 -0.444 0.000 1.345 210 S CA -0.175 57.349 58.200 -1.127 0.000 1.031 210 S CB 0.004 62.526 63.200 -1.130 0.000 0.892 210 S HN 0.552 nan 8.310 nan 0.000 0.529 211 I N 1.991 122.373 120.570 -0.313 0.000 4.471 211 I HA 0.379 4.549 4.170 0.000 0.000 0.326 211 I C 0.950 177.038 176.117 -0.048 0.000 1.300 211 I CA 0.081 61.329 61.300 -0.087 0.000 1.237 211 I CB 0.809 38.835 38.000 0.043 0.000 1.195 211 I HN 0.744 nan 8.210 nan 0.000 0.427 212 G N 0.816 109.571 108.800 -0.075 0.000 2.356 212 G HA2 0.385 4.345 3.960 0.000 0.000 0.294 212 G HA3 0.385 4.345 3.960 0.000 0.000 0.294 212 G C -1.570 173.332 174.900 0.004 0.000 1.423 212 G CA -0.610 44.485 45.100 -0.008 0.000 0.806 212 G HN -0.169 nan 8.290 nan 0.000 0.527 213 K N -1.169 119.219 120.400 -0.020 0.000 2.149 213 K HA 0.907 5.228 4.320 0.000 0.000 0.241 213 K C 0.001 176.408 176.600 -0.322 0.000 1.083 213 K CA -0.407 55.791 56.287 -0.147 0.000 0.885 213 K CB 2.293 34.695 32.500 -0.163 0.000 1.374 213 K HN 1.434 nan 8.250 nan 0.000 0.511 214 G N -0.377 107.996 108.800 -0.710 0.000 2.324 214 G HA2 0.016 3.976 3.960 0.000 0.000 0.293 214 G HA3 0.016 3.976 3.960 0.000 0.000 0.293 214 G C -0.162 174.234 174.900 -0.840 0.000 1.297 214 G CA -0.552 44.048 45.100 -0.833 0.000 0.853 214 G HN 0.569 nan 8.290 nan 0.000 0.535 215 R N -0.741 119.478 120.500 -0.470 0.000 2.091 215 R HA -0.053 4.287 4.340 0.000 0.000 0.238 215 R C 2.376 178.559 176.300 -0.195 0.000 1.136 215 R CA 2.499 58.479 56.100 -0.200 0.000 0.959 215 R CB -0.913 29.395 30.300 0.013 0.000 0.856 215 R HN 0.652 nan 8.270 nan 0.000 0.437 216 F N 0.430 120.393 119.950 0.021 0.000 2.046 216 F HA 0.196 4.723 4.527 0.000 0.000 0.297 216 F C 1.468 177.217 175.800 -0.085 0.000 1.123 216 F CA 1.100 59.087 58.000 -0.023 0.000 1.199 216 F CB -0.873 37.967 39.000 -0.266 0.000 0.972 216 F HN 0.311 nan 8.300 nan 0.000 0.474 217 G N -1.011 107.519 108.800 -0.449 0.000 2.570 217 G HA2 0.312 4.272 3.960 0.000 0.000 0.072 217 G HA3 0.312 4.272 3.960 0.000 0.000 0.072 217 G C -1.404 173.420 174.900 -0.127 0.000 1.030 217 G CA -0.336 44.692 45.100 -0.120 0.000 1.277 217 G HN 0.285 nan 8.290 nan 0.000 0.559 218 E N -0.897 119.427 120.200 0.207 0.000 2.367 218 E HA 0.600 4.950 4.350 0.000 0.000 0.273 218 E C -1.450 175.381 176.600 0.384 0.000 0.903 218 E CA -0.675 55.884 56.400 0.265 0.000 0.764 218 E CB 3.349 33.228 29.700 0.298 0.000 1.252 218 E HN 0.236 nan 8.360 nan 0.000 0.446 219 V N 2.198 122.269 119.914 0.262 0.000 2.459 219 V HA 0.429 4.549 4.120 0.000 0.000 0.295 219 V C -1.073 175.099 176.094 0.129 0.000 1.029 219 V CA -0.572 61.853 62.300 0.210 0.000 0.874 219 V CB 0.747 32.655 31.823 0.141 0.000 0.985 219 V HN 0.580 nan 8.190 nan 0.000 0.438 220 W N 2.743 124.005 121.300 -0.063 0.000 2.799 220 W HA 0.671 5.331 4.660 0.000 0.000 0.349 220 W C 0.082 176.564 176.519 -0.062 0.000 1.100 220 W CA -0.919 56.383 57.345 -0.072 0.000 1.174 220 W CB 1.335 30.705 29.460 -0.151 0.000 1.427 220 W HN 0.360 nan 8.180 nan 0.000 0.547 221 R N 1.463 122.059 120.500 0.161 0.000 2.229 221 R HA 0.693 5.033 4.340 0.000 0.000 0.328 221 R C -0.071 176.213 176.300 -0.026 0.000 1.009 221 R CA -0.159 55.917 56.100 -0.040 0.000 0.864 221 R CB 0.352 30.546 30.300 -0.178 0.000 1.085 221 R HN 0.714 nan 8.270 nan 0.000 0.453 222 G N 2.750 111.506 108.800 -0.073 0.000 2.730 222 G HA2 0.456 4.416 3.960 0.000 0.000 0.289 222 G HA3 0.456 4.416 3.960 0.000 0.000 0.289 222 G C -1.414 173.464 174.900 -0.036 0.000 1.341 222 G CA -0.720 44.367 45.100 -0.022 0.000 0.932 222 G HN 0.475 nan 8.290 nan 0.000 0.481 223 K N -0.610 119.803 120.400 0.021 0.000 2.371 223 K HA 0.348 4.668 4.320 0.000 0.000 0.251 223 K C -1.975 174.703 176.600 0.129 0.000 0.934 223 K CA -0.607 55.704 56.287 0.039 0.000 0.798 223 K CB 3.037 35.529 32.500 -0.013 0.000 1.204 223 K HN 0.480 nan 8.250 nan 0.000 0.427 224 W N 4.002 125.291 121.300 -0.018 0.000 2.336 224 W HA 0.293 4.953 4.660 0.000 0.000 0.315 224 W C -0.329 176.185 176.519 -0.008 0.000 1.016 224 W CA -0.457 56.886 57.345 -0.003 0.000 1.318 224 W CB 0.662 30.122 29.460 -0.001 0.000 1.247 224 W HN 0.678 nan 8.180 nan 0.000 0.414 225 R N 4.836 124.951 120.500 -0.642 0.000 3.333 225 R HA -0.232 4.108 4.340 0.000 0.000 0.256 225 R C 1.112 177.256 176.300 -0.259 0.000 1.010 225 R CA 1.239 56.983 56.100 -0.593 0.000 0.680 225 R CB -1.539 28.155 30.300 -1.010 0.000 1.102 225 R HN 1.273 nan 8.270 nan 0.000 0.440 226 G N -0.545 108.167 108.800 -0.147 0.000 2.579 226 G HA2 -0.373 3.587 3.960 0.000 0.000 0.222 226 G HA3 -0.373 3.587 3.960 0.000 0.000 0.222 226 G C 0.073 174.959 174.900 -0.022 0.000 1.201 226 G CA 0.394 45.450 45.100 -0.073 0.000 0.710 226 G HN 0.483 nan 8.290 nan 0.000 0.516 227 E N 2.175 122.388 120.200 0.021 0.000 2.384 227 E HA 0.409 4.759 4.350 0.000 0.000 0.266 227 E C 0.351 176.984 176.600 0.056 0.000 1.012 227 E CA 0.039 56.477 56.400 0.064 0.000 0.901 227 E CB 0.607 30.386 29.700 0.130 0.000 0.967 227 E HN 0.593 nan 8.360 nan 0.000 0.435 228 E N 1.106 121.313 120.200 0.011 0.000 2.390 228 E HA 0.328 4.678 4.350 0.000 0.000 0.261 228 E C -0.776 175.815 176.600 -0.015 0.000 1.076 228 E CA -0.190 56.166 56.400 -0.073 0.000 0.905 228 E CB 1.443 31.036 29.700 -0.178 0.000 0.984 228 E HN 0.070 nan 8.360 nan 0.000 0.427 229 V N 0.467 120.339 119.914 -0.069 0.000 3.167 229 V HA 0.502 4.622 4.120 0.000 0.000 0.293 229 V C -1.670 174.428 176.094 0.007 0.000 1.379 229 V CA -0.577 61.729 62.300 0.009 0.000 1.019 229 V CB 2.188 34.026 31.823 0.025 0.000 1.115 229 V HN 0.768 nan 8.190 nan 0.000 0.442 230 A N 3.644 126.502 122.820 0.062 0.000 2.305 230 A HA 0.852 5.172 4.320 0.000 0.000 0.322 230 A C -1.049 176.544 177.584 0.014 0.000 1.187 230 A CA -0.442 51.648 52.037 0.089 0.000 0.825 230 A CB 1.431 20.511 19.000 0.134 0.000 1.164 230 A HN 1.041 nan 8.150 nan 0.000 0.498 231 V N 3.144 123.057 119.914 -0.001 0.000 2.407 231 V HA 0.333 4.453 4.120 0.000 0.000 0.291 231 V C 0.056 176.099 176.094 -0.085 0.000 1.018 231 V CA -0.672 61.561 62.300 -0.113 0.000 0.842 231 V CB 1.525 33.124 31.823 -0.373 0.000 0.996 231 V HN 0.902 nan 8.190 nan 0.000 0.426 232 K N 5.857 126.242 120.400 -0.026 0.000 2.264 232 K HA 0.543 4.863 4.320 0.000 0.000 0.277 232 K C -0.844 175.779 176.600 0.038 0.000 1.067 232 K CA -0.431 55.850 56.287 -0.010 0.000 0.900 232 K CB 0.596 33.045 32.500 -0.086 0.000 1.124 232 K HN 0.651 nan 8.250 nan 0.000 0.469 233 I N 5.855 126.407 120.570 -0.030 0.000 2.297 233 I HA 0.200 4.370 4.170 0.000 0.000 0.291 233 I C -0.327 175.933 176.117 0.238 0.000 1.033 233 I CA -0.761 60.556 61.300 0.028 0.000 1.253 233 I CB 0.359 38.214 38.000 -0.241 0.000 1.396 233 I HN 0.404 nan 8.210 nan 0.000 0.476 234 F N 3.243 123.349 119.950 0.260 0.000 2.370 234 F HA 0.285 4.812 4.527 0.000 0.000 0.324 234 F C 1.030 176.936 175.800 0.176 0.000 1.116 234 F CA -0.327 57.834 58.000 0.269 0.000 1.123 234 F CB 0.867 40.043 39.000 0.293 0.000 1.238 234 F HN 0.330 nan 8.300 nan 0.000 0.536 235 S N 0.420 116.328 115.700 0.347 0.000 2.537 235 S HA 0.108 4.578 4.470 0.000 0.000 0.275 235 S C 1.058 175.756 174.600 0.164 0.000 1.272 235 S CA -0.673 57.644 58.200 0.195 0.000 1.050 235 S CB 1.378 64.656 63.200 0.129 0.000 0.961 235 S HN 0.666 nan 8.310 nan 0.000 0.496 236 S N 2.200 117.944 115.700 0.074 0.000 2.389 236 S HA -0.244 4.226 4.470 0.000 0.000 0.231 236 S C 1.840 176.460 174.600 0.034 0.000 1.052 236 S CA 1.498 59.708 58.200 0.017 0.000 1.053 236 S CB -0.295 62.869 63.200 -0.059 0.000 0.886 236 S HN 0.718 nan 8.310 nan 0.000 0.456 237 R N 0.939 121.462 120.500 0.038 0.000 2.339 237 R HA -0.003 4.337 4.340 0.000 0.000 0.199 237 R C 0.300 176.662 176.300 0.104 0.000 1.018 237 R CA 0.740 56.868 56.100 0.047 0.000 1.036 237 R CB 0.104 30.418 30.300 0.024 0.000 0.899 237 R HN 0.199 nan 8.270 nan 0.000 0.473 238 E N 0.527 120.829 120.200 0.171 0.000 2.585 238 E HA -0.041 4.309 4.350 0.000 0.000 0.206 238 E C 0.636 177.414 176.600 0.296 0.000 1.007 238 E CA 0.021 56.581 56.400 0.266 0.000 1.028 238 E CB 0.786 30.716 29.700 0.385 0.000 1.087 238 E HN 0.556 nan 8.360 nan 0.000 0.455 239 E N 0.647 120.962 120.200 0.191 0.000 2.160 239 E HA -0.240 4.110 4.350 0.000 0.000 0.195 239 E C 1.952 178.720 176.600 0.280 0.000 0.991 239 E CA 0.806 57.322 56.400 0.192 0.000 0.810 239 E CB -0.126 29.639 29.700 0.108 0.000 0.742 239 E HN 0.038 nan 8.360 nan 0.000 0.466 240 R N 0.898 121.526 120.500 0.214 0.000 2.081 240 R HA -0.116 4.224 4.340 0.000 0.000 0.235 240 R C 2.287 178.728 176.300 0.236 0.000 1.131 240 R CA 1.892 58.115 56.100 0.204 0.000 0.960 240 R CB -0.086 30.300 30.300 0.143 0.000 0.856 240 R HN 0.194 nan 8.270 nan 0.000 0.436 241 S N -0.092 115.768 115.700 0.267 0.000 2.368 241 S HA -0.181 4.289 4.470 0.000 0.000 0.224 241 S C 1.238 175.943 174.600 0.175 0.000 1.029 241 S CA 1.198 59.584 58.200 0.310 0.000 0.988 241 S CB -0.538 62.988 63.200 0.544 0.000 0.838 241 S HN 0.573 nan 8.310 nan 0.000 0.462 242 W N 2.018 123.103 121.300 -0.359 0.000 2.332 242 W HA -0.188 4.472 4.660 0.000 0.000 0.321 242 W C 1.926 178.278 176.519 -0.279 0.000 1.219 242 W CA 1.299 58.075 57.345 -0.949 0.000 1.277 242 W CB -0.831 27.980 29.460 -1.083 0.000 1.161 242 W HN 0.234 nan 8.180 nan 0.000 0.476 243 F N 1.622 121.394 119.950 -0.296 0.000 2.069 243 F HA -0.203 4.324 4.527 0.000 0.000 0.298 243 F C 2.768 178.351 175.800 -0.361 0.000 1.113 243 F CA 2.669 60.371 58.000 -0.496 0.000 1.214 243 F CB -0.848 38.100 39.000 -0.087 0.000 0.978 243 F HN -0.253 nan 8.300 nan 0.000 0.474 244 R N 0.750 121.256 120.500 0.009 0.000 2.112 244 R HA -0.276 4.064 4.340 0.000 0.000 0.242 244 R C 2.313 178.481 176.300 -0.220 0.000 1.137 244 R CA 2.321 58.392 56.100 -0.047 0.000 0.944 244 R CB -0.956 29.385 30.300 0.068 0.000 0.857 244 R HN 0.571 nan 8.270 nan 0.000 0.435 245 E N -0.613 119.481 120.200 -0.176 0.000 2.047 245 E HA -0.133 4.217 4.350 0.000 0.000 0.191 245 E C 1.818 178.280 176.600 -0.230 0.000 0.987 245 E CA 1.290 57.609 56.400 -0.136 0.000 0.799 245 E CB -0.136 29.598 29.700 0.056 0.000 0.752 245 E HN 0.383 nan 8.360 nan 0.000 0.449 246 A N 0.916 123.465 122.820 -0.452 0.000 1.902 246 A HA -0.241 4.079 4.320 0.000 0.000 0.217 246 A C 2.079 179.280 177.584 -0.639 0.000 1.181 246 A CA 1.838 53.514 52.037 -0.602 0.000 0.623 246 A CB -0.718 17.790 19.000 -0.819 0.000 0.818 246 A HN 0.415 nan 8.150 nan 0.000 0.443 247 E N 0.415 120.158 120.200 -0.761 0.000 2.038 247 E HA -0.195 4.155 4.350 0.000 0.000 0.195 247 E C 1.681 178.037 176.600 -0.407 0.000 1.000 247 E CA 1.855 57.849 56.400 -0.678 0.000 0.803 247 E CB -0.474 28.732 29.700 -0.822 0.000 0.750 247 E HN 0.605 nan 8.360 nan 0.000 0.448 248 I N -0.395 119.964 120.570 -0.352 0.000 2.208 248 I HA -0.290 3.880 4.170 0.000 0.000 0.245 248 I C 1.955 177.889 176.117 -0.306 0.000 1.097 248 I CA 1.334 62.457 61.300 -0.295 0.000 1.363 248 I CB -0.304 37.514 38.000 -0.303 0.000 1.051 248 I HN 0.229 nan 8.210 nan 0.000 0.413 249 Y N 0.940 120.991 120.300 -0.415 0.000 2.070 249 Y HA -0.303 4.247 4.550 0.000 0.000 0.279 249 Y C 2.870 178.512 175.900 -0.429 0.000 1.134 249 Y CA 1.617 59.432 58.100 -0.475 0.000 1.113 249 Y CB -0.320 37.601 38.460 -0.898 0.000 0.981 249 Y HN 0.127 nan 8.280 nan 0.000 0.487 250 Q N -0.734 118.861 119.800 -0.342 0.000 1.993 250 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 250 Q C 2.182 178.091 176.000 -0.152 0.000 0.984 250 Q CA 2.155 57.815 55.803 -0.238 0.000 0.837 250 Q CB -0.671 27.912 28.738 -0.259 0.000 0.902 250 Q HN 0.410 nan 8.270 nan 0.000 0.423 251 T N 1.120 115.568 114.554 -0.177 0.000 2.624 251 T HA -0.177 4.173 4.350 0.000 0.000 0.266 251 T C 1.708 176.353 174.700 -0.091 0.000 1.050 251 T CA 1.984 64.007 62.100 -0.128 0.000 1.163 251 T CB -0.313 68.470 68.868 -0.143 0.000 0.861 251 T HN 0.386 nan 8.240 nan 0.000 0.443 252 V N 0.030 119.889 119.914 -0.092 0.000 3.271 252 V HA 0.420 4.540 4.120 0.000 0.000 0.327 252 V C 0.938 177.016 176.094 -0.026 0.000 1.389 252 V CA 0.258 62.522 62.300 -0.060 0.000 1.156 252 V CB -1.145 30.638 31.823 -0.067 0.000 1.103 252 V HN 0.711 nan 8.190 nan 0.000 0.453 253 M N -1.350 118.237 119.600 -0.022 0.000 2.210 253 M HA -0.196 4.284 4.480 0.000 0.000 0.198 253 M C -0.337 175.994 176.300 0.052 0.000 0.319 253 M CA 0.845 56.154 55.300 0.015 0.000 0.399 253 M CB -2.133 30.475 32.600 0.014 0.000 1.227 253 M HN 0.456 nan 8.290 nan 0.000 0.931 254 L N 1.981 123.236 121.223 0.053 0.000 2.485 254 L HA 0.568 4.908 4.340 0.000 0.000 0.275 254 L C 0.345 177.303 176.870 0.148 0.000 1.207 254 L CA 1.006 55.898 54.840 0.087 0.000 0.855 254 L CB 0.667 42.720 42.059 -0.011 0.000 1.114 254 L HN 0.646 nan 8.230 nan 0.000 0.485 255 R N 2.668 123.242 120.500 0.123 0.000 2.764 255 R HA 0.474 4.814 4.340 0.000 0.000 0.250 255 R C -2.000 174.318 176.300 0.031 0.000 1.122 255 R CA -0.631 55.532 56.100 0.104 0.000 1.022 255 R CB 0.483 30.831 30.300 0.079 0.000 1.266 255 R HN 0.943 nan 8.270 nan 0.000 0.454 256 H N 1.023 120.022 119.070 -0.117 0.000 3.121 256 H HA 0.129 4.685 4.556 0.000 0.000 0.337 256 H C -0.119 175.145 175.328 -0.108 0.000 1.198 256 H CA -0.281 55.626 56.048 -0.236 0.000 1.274 256 H CB 1.879 31.297 29.762 -0.574 0.000 1.954 256 H HN 0.752 nan 8.280 nan 0.000 0.531 257 E N 2.408 122.270 120.200 -0.564 0.000 2.147 257 E HA -0.239 4.111 4.350 0.000 0.000 0.199 257 E C -0.069 176.482 176.600 -0.082 0.000 1.005 257 E CA 1.413 57.637 56.400 -0.295 0.000 0.810 257 E CB 0.078 29.562 29.700 -0.361 0.000 0.736 257 E HN 0.524 nan 8.360 nan 0.000 0.460 258 N N 0.251 119.030 118.700 0.132 0.000 2.376 258 N HA 0.210 4.950 4.740 0.000 0.000 0.249 258 N C -0.650 174.962 175.510 0.169 0.000 1.140 258 N CA 0.221 53.383 53.050 0.187 0.000 0.870 258 N CB 0.850 39.472 38.487 0.225 0.000 1.124 258 N HN 0.149 nan 8.380 nan 0.000 0.505 259 I N 1.130 121.796 120.570 0.159 0.000 2.534 259 I HA 0.138 4.308 4.170 0.000 0.000 0.288 259 I C -0.393 175.839 176.117 0.192 0.000 1.077 259 I CA -1.087 60.303 61.300 0.151 0.000 1.051 259 I CB 2.642 40.722 38.000 0.133 0.000 1.234 259 I HN -0.163 nan 8.210 nan 0.000 0.425 260 L N 5.861 127.214 121.223 0.218 0.000 2.706 260 L HA 0.058 4.398 4.340 0.000 0.000 0.282 260 L C 0.828 177.849 176.870 0.252 0.000 1.219 260 L CA 0.590 55.579 54.840 0.249 0.000 0.935 260 L CB 0.069 42.278 42.059 0.249 0.000 1.204 260 L HN 0.717 nan 8.230 nan 0.000 0.491 261 G N 5.694 114.595 108.800 0.169 0.000 2.389 261 G HA2 0.106 4.066 3.960 0.000 0.000 0.287 261 G HA3 0.106 4.066 3.960 0.000 0.000 0.287 261 G C -0.395 174.480 174.900 -0.041 0.000 1.126 261 G CA -0.491 44.661 45.100 0.087 0.000 1.073 261 G HN 0.645 nan 8.290 nan 0.000 0.429 262 F N 3.202 122.953 119.950 -0.332 0.000 2.484 262 F HA 0.398 4.925 4.527 0.000 0.000 0.360 262 F C 0.991 176.621 175.800 -0.284 0.000 1.101 262 F CA -0.374 57.291 58.000 -0.558 0.000 1.251 262 F CB 0.744 39.055 39.000 -1.147 0.000 1.132 262 F HN 0.335 nan 8.300 nan 0.000 0.570 263 I N 3.229 123.186 120.570 -1.021 0.000 3.673 263 I HA 0.394 4.564 4.170 0.000 0.000 0.281 263 I C 0.293 175.935 176.117 -0.792 0.000 1.182 263 I CA 0.194 61.103 61.300 -0.652 0.000 1.391 263 I CB 0.273 38.020 38.000 -0.422 0.000 1.383 263 I HN 0.643 nan 8.210 nan 0.000 0.456 264 A N 0.611 122.744 122.820 -1.144 0.000 2.601 264 A HA 0.869 5.189 4.320 0.000 0.000 0.291 264 A C -1.731 175.668 177.584 -0.309 0.000 1.075 264 A CA -0.167 51.526 52.037 -0.573 0.000 0.671 264 A CB 1.236 20.084 19.000 -0.254 0.000 1.277 264 A HN 0.123 nan 8.150 nan 0.000 0.417 265 A N 0.263 123.164 122.820 0.135 0.000 2.475 265 A HA 0.897 5.217 4.320 0.000 0.000 0.301 265 A C -1.201 176.584 177.584 0.335 0.000 1.059 265 A CA -0.111 52.129 52.037 0.340 0.000 0.710 265 A CB 1.812 21.009 19.000 0.328 0.000 1.288 265 A HN 1.207 nan 8.150 nan 0.000 0.408 266 D N -0.655 120.028 120.400 0.473 0.000 2.648 266 D HA 0.414 5.054 4.640 0.000 0.000 0.244 266 D C -1.253 175.128 176.300 0.134 0.000 1.244 266 D CA -0.260 53.897 54.000 0.262 0.000 0.772 266 D CB 1.209 42.044 40.800 0.059 0.000 1.379 266 D HN 0.807 nan 8.370 nan 0.000 0.428 267 N N 0.333 119.012 118.700 -0.034 0.000 2.321 267 N HA 0.582 5.322 4.740 0.000 0.000 0.290 267 N C -0.308 175.085 175.510 -0.195 0.000 1.212 267 N CA -0.807 52.106 53.050 -0.228 0.000 0.767 267 N CB 3.079 41.400 38.487 -0.276 0.000 1.494 267 N HN 0.197 nan 8.380 nan 0.000 0.479 268 K N -0.441 119.834 120.400 -0.209 0.000 2.625 268 K HA 0.157 4.477 4.320 0.000 0.000 0.202 268 K C -0.212 176.330 176.600 -0.096 0.000 1.412 268 K CA -0.070 56.117 56.287 -0.167 0.000 0.989 268 K CB 0.280 32.638 32.500 -0.237 0.000 1.682 268 K HN 0.460 nan 8.250 nan 0.000 0.496 269 D N 0.467 120.831 120.400 -0.060 0.000 2.446 269 D HA 0.224 4.864 4.640 0.000 0.000 0.288 269 D C -0.421 175.884 176.300 0.007 0.000 1.195 269 D CA -0.015 53.983 54.000 -0.003 0.000 1.095 269 D CB 0.595 41.439 40.800 0.074 0.000 1.153 269 D HN -0.019 nan 8.370 nan 0.000 0.568 270 N N -1.464 117.267 118.700 0.053 0.000 2.577 270 N HA 0.381 5.121 4.740 0.000 0.000 0.285 270 N C 0.744 176.293 175.510 0.065 0.000 1.309 270 N CA -0.238 52.838 53.050 0.043 0.000 0.798 270 N CB 0.881 39.395 38.487 0.045 0.000 1.463 270 N HN 0.550 nan 8.380 nan 0.000 0.518 271 G N 0.494 109.313 108.800 0.032 0.000 2.638 271 G HA2 -0.424 3.536 3.960 0.000 0.000 0.458 271 G HA3 -0.424 3.536 3.960 0.000 0.000 0.458 271 G C 1.068 175.952 174.900 -0.026 0.000 1.250 271 G CA 1.958 47.065 45.100 0.011 0.000 0.928 271 G HN 0.528 nan 8.290 nan 0.000 0.584 272 T N 0.083 114.588 114.554 -0.082 0.000 2.721 272 T HA -0.198 4.152 4.350 0.000 0.000 0.268 272 T C 1.666 176.112 174.700 -0.424 0.000 1.038 272 T CA 2.389 64.309 62.100 -0.300 0.000 1.145 272 T CB -0.254 68.341 68.868 -0.455 0.000 0.858 272 T HN 0.483 nan 8.240 nan 0.000 0.459 273 W N 1.573 122.869 121.300 -0.006 0.000 3.325 273 W HA 0.319 4.979 4.660 0.000 0.000 0.370 273 W C 0.569 177.074 176.519 -0.024 0.000 1.169 273 W CA -0.683 56.659 57.345 -0.006 0.000 1.874 273 W CB -0.719 28.737 29.460 -0.007 0.000 1.076 273 W HN -0.107 nan 8.180 nan 0.000 0.684 274 T N 2.221 116.828 114.554 0.088 0.000 2.933 274 T HA -0.021 4.329 4.350 0.000 0.000 0.306 274 T C 0.198 174.901 174.700 0.004 0.000 1.045 274 T CA 0.481 62.587 62.100 0.009 0.000 1.143 274 T CB 0.386 69.218 68.868 -0.061 0.000 1.003 274 T HN 0.074 nan 8.240 nan 0.000 0.540 275 Q N 2.840 122.616 119.800 -0.040 0.000 2.368 275 Q HA 0.434 4.774 4.340 0.000 0.000 0.263 275 Q C -0.783 175.144 176.000 -0.122 0.000 1.009 275 Q CA -0.418 55.382 55.803 -0.004 0.000 0.818 275 Q CB 1.284 30.019 28.738 -0.004 0.000 1.239 275 Q HN 0.540 nan 8.270 nan 0.000 0.464 276 L N 2.701 123.877 121.223 -0.080 0.000 2.272 276 L HA 0.531 4.871 4.340 0.000 0.000 0.289 276 L C -0.876 176.192 176.870 0.329 0.000 1.032 276 L CA -0.661 53.943 54.840 -0.394 0.000 0.810 276 L CB 0.536 41.962 42.059 -1.056 0.000 1.205 276 L HN 0.457 nan 8.230 nan 0.000 0.422 277 W N 3.912 125.256 121.300 0.074 0.000 2.719 277 W HA 0.717 5.377 4.660 0.000 0.000 0.352 277 W C -0.875 175.962 176.519 0.530 0.000 1.085 277 W CA -0.786 56.757 57.345 0.329 0.000 1.187 277 W CB 1.566 31.123 29.460 0.162 0.000 1.417 277 W HN 0.076 nan 8.180 nan 0.000 0.557 278 L N 1.539 123.151 121.223 0.649 0.000 2.445 278 L HA 0.710 5.050 4.340 0.000 0.000 0.262 278 L C -0.947 176.015 176.870 0.152 0.000 0.974 278 L CA -1.093 53.998 54.840 0.419 0.000 0.822 278 L CB 2.060 44.432 42.059 0.522 0.000 1.339 278 L HN 0.114 nan 8.230 nan 0.000 0.409 279 V N 1.724 121.574 119.914 -0.106 0.000 2.656 279 V HA 0.924 5.044 4.120 0.000 0.000 0.307 279 V C -0.343 175.545 176.094 -0.343 0.000 1.051 279 V CA -0.403 61.795 62.300 -0.170 0.000 0.893 279 V CB 1.911 33.650 31.823 -0.140 0.000 0.999 279 V HN 0.904 nan 8.190 nan 0.000 0.426 280 S N 1.725 117.307 115.700 -0.196 0.000 2.776 280 S HA 0.576 5.046 4.470 0.000 0.000 0.292 280 S C -1.201 173.330 174.600 -0.116 0.000 1.187 280 S CA -1.029 57.057 58.200 -0.190 0.000 0.834 280 S CB 1.824 64.958 63.200 -0.110 0.000 1.199 280 S HN 0.542 nan 8.310 nan 0.000 0.514 281 D N 0.652 120.979 120.400 -0.120 0.000 2.378 281 D HA 0.203 4.843 4.640 0.000 0.000 0.238 281 D C -0.907 175.259 176.300 -0.223 0.000 1.180 281 D CA 0.543 54.441 54.000 -0.170 0.000 0.895 281 D CB 0.162 40.827 40.800 -0.225 0.000 1.192 281 D HN 0.550 nan 8.370 nan 0.000 0.438 282 Y N 1.404 121.484 120.300 -0.366 0.000 2.341 282 Y HA 0.212 4.762 4.550 0.000 0.000 0.337 282 Y C -0.594 175.049 175.900 -0.428 0.000 1.014 282 Y CA -0.542 57.383 58.100 -0.293 0.000 1.111 282 Y CB 0.880 39.266 38.460 -0.123 0.000 1.194 282 Y HN 0.277 nan 8.280 nan 0.000 0.462 283 H N 5.905 124.572 119.070 -0.672 0.000 2.887 283 H HA 0.134 4.690 4.556 0.000 0.000 0.300 283 H C 0.677 175.509 175.328 -0.826 0.000 1.038 283 H CA -0.303 55.415 56.048 -0.549 0.000 1.352 283 H CB 1.516 31.135 29.762 -0.239 0.000 1.473 283 H HN 0.956 nan 8.280 nan 0.000 0.503 284 E N 2.105 121.851 120.200 -0.757 0.000 2.333 284 E HA -0.224 4.126 4.350 0.000 0.000 0.200 284 E C 0.640 177.121 176.600 -0.199 0.000 1.010 284 E CA 1.023 57.137 56.400 -0.477 0.000 0.841 284 E CB 0.238 29.833 29.700 -0.175 0.000 0.757 284 E HN 0.521 nan 8.360 nan 0.000 0.508 285 H N -0.580 118.441 119.070 -0.082 0.000 2.529 285 H HA 0.116 4.672 4.556 0.000 0.000 0.277 285 H C 1.299 176.655 175.328 0.046 0.000 0.999 285 H CA 0.958 57.025 56.048 0.032 0.000 1.256 285 H CB 0.262 30.009 29.762 -0.025 0.000 1.402 285 H HN 0.349 nan 8.280 nan 0.000 0.566 286 G N 0.245 109.102 108.800 0.095 0.000 2.593 286 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 286 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 286 G C 0.075 175.030 174.900 0.092 0.000 1.312 286 G CA 0.125 45.280 45.100 0.092 0.000 0.896 286 G HN 0.579 nan 8.290 nan 0.000 0.574 287 S N -0.539 115.231 115.700 0.117 0.000 2.603 287 S HA 0.500 4.970 4.470 0.000 0.000 0.268 287 S C 1.504 176.184 174.600 0.132 0.000 1.317 287 S CA 0.293 58.565 58.200 0.120 0.000 1.012 287 S CB 1.684 64.982 63.200 0.162 0.000 0.926 287 S HN 1.874 nan 8.310 nan 0.000 0.539 288 L N 1.485 122.771 121.223 0.105 0.000 2.043 288 L HA -0.032 4.308 4.340 0.000 0.000 0.212 288 L C 1.948 178.910 176.870 0.154 0.000 1.075 288 L CA 1.833 56.742 54.840 0.116 0.000 0.752 288 L CB -1.361 40.763 42.059 0.108 0.000 0.891 288 L HN 0.862 nan 8.230 nan 0.000 0.432 289 F N 0.584 120.543 119.950 0.015 0.000 2.065 289 F HA -0.286 4.241 4.527 0.000 0.000 0.298 289 F C 2.252 177.924 175.800 -0.213 0.000 1.112 289 F CA 2.302 60.246 58.000 -0.094 0.000 1.212 289 F CB -0.490 38.503 39.000 -0.012 0.000 0.975 289 F HN 0.240 nan 8.300 nan 0.000 0.476 290 D N -1.002 119.388 120.400 -0.016 0.000 2.117 290 D HA -0.233 4.407 4.640 0.000 0.000 0.198 290 D C 2.057 178.253 176.300 -0.174 0.000 0.982 290 D CA 1.522 55.438 54.000 -0.141 0.000 0.828 290 D CB -0.807 40.030 40.800 0.062 0.000 0.967 290 D HN 0.418 nan 8.370 nan 0.000 0.464 291 Y N 1.210 121.419 120.300 -0.152 0.000 2.165 291 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 291 Y C 2.076 177.894 175.900 -0.136 0.000 1.155 291 Y CA 1.086 59.141 58.100 -0.076 0.000 1.164 291 Y CB -0.189 38.248 38.460 -0.038 0.000 0.978 291 Y HN -0.125 nan 8.280 nan 0.000 0.513 292 L N 0.526 121.653 121.223 -0.161 0.000 2.156 292 L HA -0.163 4.177 4.340 0.000 0.000 0.208 292 L C 2.036 178.655 176.870 -0.419 0.000 1.095 292 L CA 1.333 56.025 54.840 -0.247 0.000 0.770 292 L CB -1.201 40.790 42.059 -0.113 0.000 0.914 292 L HN 0.308 nan 8.230 nan 0.000 0.439 293 N N -0.758 117.525 118.700 -0.695 0.000 2.270 293 N HA -0.141 4.599 4.740 0.000 0.000 0.181 293 N C 1.896 177.140 175.510 -0.444 0.000 1.016 293 N CA 0.553 53.241 53.050 -0.603 0.000 0.870 293 N CB 0.089 38.122 38.487 -0.757 0.000 0.979 293 N HN 0.188 nan 8.380 nan 0.000 0.431 294 R N -0.104 120.053 120.500 -0.571 0.000 2.173 294 R HA 0.069 4.409 4.340 0.000 0.000 0.208 294 R C -0.145 175.545 176.300 -1.017 0.000 1.035 294 R CA 0.625 56.239 56.100 -0.811 0.000 1.004 294 R CB 0.213 29.874 30.300 -1.065 0.000 0.917 294 R HN 0.159 nan 8.270 nan 0.000 0.462 295 Y N -1.648 118.412 120.300 -0.400 0.000 2.790 295 Y HA 0.359 4.909 4.550 0.000 0.000 0.323 295 Y C 0.466 176.151 175.900 -0.359 0.000 1.230 295 Y CA -1.030 56.820 58.100 -0.416 0.000 1.121 295 Y CB 1.132 39.210 38.460 -0.636 0.000 1.328 295 Y HN -0.168 nan 8.280 nan 0.000 0.514 296 T N -1.724 112.742 114.554 -0.148 0.000 2.907 296 T HA 0.815 5.165 4.350 0.000 0.000 0.290 296 T C -1.501 173.081 174.700 -0.196 0.000 1.066 296 T CA -0.816 61.136 62.100 -0.246 0.000 1.012 296 T CB 1.673 70.251 68.868 -0.482 0.000 1.184 296 T HN 0.671 nan 8.240 nan 0.000 0.522 297 V N -0.017 119.794 119.914 -0.172 0.000 3.114 297 V HA 0.626 4.746 4.120 0.000 0.000 0.308 297 V C -0.030 175.992 176.094 -0.120 0.000 1.168 297 V CA -0.548 61.671 62.300 -0.135 0.000 1.015 297 V CB 2.410 34.178 31.823 -0.092 0.000 1.050 297 V HN 1.261 nan 8.190 nan 0.000 0.433 298 T N 2.622 117.113 114.554 -0.105 0.000 2.802 298 T HA 0.163 4.513 4.350 0.000 0.000 0.305 298 T C 1.123 175.763 174.700 -0.101 0.000 1.053 298 T CA 0.252 62.297 62.100 -0.092 0.000 1.058 298 T CB 1.413 70.233 68.868 -0.080 0.000 0.988 298 T HN 0.553 nan 8.240 nan 0.000 0.539 299 V N 1.274 121.131 119.914 -0.094 0.000 2.407 299 V HA -0.127 3.993 4.120 0.000 0.000 0.248 299 V C 2.549 178.577 176.094 -0.110 0.000 1.055 299 V CA 1.964 64.198 62.300 -0.110 0.000 1.049 299 V CB -0.577 31.191 31.823 -0.091 0.000 0.662 299 V HN 0.923 nan 8.190 nan 0.000 0.455 300 E N 0.297 120.443 120.200 -0.089 0.000 2.047 300 E HA -0.171 4.179 4.350 0.000 0.000 0.191 300 E C 2.285 178.830 176.600 -0.093 0.000 0.987 300 E CA 1.395 57.744 56.400 -0.084 0.000 0.799 300 E CB -0.447 29.213 29.700 -0.067 0.000 0.752 300 E HN 0.552 nan 8.360 nan 0.000 0.449 301 G N 1.714 110.461 108.800 -0.089 0.000 2.446 301 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 301 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 301 G C 1.597 176.436 174.900 -0.102 0.000 1.168 301 G CA 1.084 46.134 45.100 -0.084 0.000 0.771 301 G HN 0.346 nan 8.290 nan 0.000 0.551 302 M N 0.102 119.626 119.600 -0.127 0.000 2.108 302 M HA -0.058 4.422 4.480 0.000 0.000 0.261 302 M C 2.478 178.649 176.300 -0.215 0.000 1.066 302 M CA 1.534 56.729 55.300 -0.175 0.000 1.107 302 M CB -0.262 32.210 32.600 -0.213 0.000 1.356 302 M HN 0.284 nan 8.290 nan 0.000 0.406 303 I N 0.253 120.711 120.570 -0.186 0.000 2.179 303 I HA -0.323 3.847 4.170 0.000 0.000 0.242 303 I C 2.420 178.440 176.117 -0.162 0.000 1.088 303 I CA 1.152 62.341 61.300 -0.185 0.000 1.357 303 I CB -0.684 37.235 38.000 -0.135 0.000 1.051 303 I HN 0.282 nan 8.210 nan 0.000 0.409 304 K N 0.998 121.322 120.400 -0.126 0.000 2.034 304 K HA -0.196 4.124 4.320 0.000 0.000 0.214 304 K C 2.123 178.653 176.600 -0.118 0.000 1.051 304 K CA 1.588 57.812 56.287 -0.106 0.000 0.931 304 K CB -0.750 31.693 32.500 -0.095 0.000 0.715 304 K HN 0.355 nan 8.250 nan 0.000 0.446 305 L N 0.416 121.557 121.223 -0.136 0.000 1.989 305 L HA -0.201 4.139 4.340 0.000 0.000 0.211 305 L C 2.737 179.519 176.870 -0.146 0.000 1.071 305 L CA 1.477 56.238 54.840 -0.132 0.000 0.749 305 L CB -0.780 41.209 42.059 -0.116 0.000 0.890 305 L HN 0.181 nan 8.230 nan 0.000 0.431 306 A N -0.155 122.490 122.820 -0.291 0.000 1.902 306 A HA -0.185 4.136 4.320 0.000 0.000 0.217 306 A C 2.327 179.808 177.584 -0.173 0.000 1.181 306 A CA 1.387 53.115 52.037 -0.515 0.000 0.623 306 A CB -0.713 17.610 19.000 -1.128 0.000 0.818 306 A HN 0.384 nan 8.150 nan 0.000 0.443 307 L N 0.448 121.588 121.223 -0.138 0.000 1.976 307 L HA -0.218 4.122 4.340 0.000 0.000 0.209 307 L C 3.032 179.910 176.870 0.013 0.000 1.071 307 L CA 2.434 57.252 54.840 -0.037 0.000 0.746 307 L CB -0.546 41.483 42.059 -0.050 0.000 0.890 307 L HN 0.633 nan 8.230 nan 0.000 0.432 308 S N -1.454 114.239 115.700 -0.011 0.000 2.359 308 S HA -0.245 4.226 4.470 0.000 0.000 0.223 308 S C 1.832 176.456 174.600 0.041 0.000 1.039 308 S CA 2.000 60.206 58.200 0.010 0.000 1.042 308 S CB -1.171 62.012 63.200 -0.028 0.000 0.915 308 S HN 0.500 nan 8.310 nan 0.000 0.439 309 T N 2.763 117.348 114.554 0.052 0.000 2.699 309 T HA -0.016 4.334 4.350 0.000 0.000 0.268 309 T C 2.207 176.961 174.700 0.090 0.000 1.036 309 T CA 1.638 63.790 62.100 0.087 0.000 1.147 309 T CB -0.965 68.007 68.868 0.174 0.000 0.862 309 T HN 0.680 nan 8.240 nan 0.000 0.446 310 A N 1.287 124.194 122.820 0.146 0.000 1.902 310 A HA -0.085 4.235 4.320 0.000 0.000 0.217 310 A C 2.621 180.227 177.584 0.036 0.000 1.181 310 A CA 1.933 54.031 52.037 0.102 0.000 0.623 310 A CB -0.903 18.202 19.000 0.174 0.000 0.818 310 A HN 0.446 nan 8.150 nan 0.000 0.443 311 S N -0.208 115.526 115.700 0.056 0.000 2.365 311 S HA -0.128 4.342 4.470 0.000 0.000 0.225 311 S C 2.059 176.659 174.600 -0.000 0.000 1.039 311 S CA 1.353 59.592 58.200 0.064 0.000 1.033 311 S CB -0.785 62.491 63.200 0.127 0.000 0.887 311 S HN 0.784 nan 8.310 nan 0.000 0.447 312 G N 1.563 110.362 108.800 -0.003 0.000 2.433 312 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 312 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 312 G C 1.362 176.198 174.900 -0.107 0.000 1.186 312 G CA 0.844 45.897 45.100 -0.077 0.000 0.779 312 G HN 0.417 nan 8.290 nan 0.000 0.543 313 L N 1.453 122.606 121.223 -0.116 0.000 2.127 313 L HA 0.111 4.451 4.340 0.000 0.000 0.211 313 L C 2.987 179.647 176.870 -0.350 0.000 1.089 313 L CA 1.893 56.577 54.840 -0.260 0.000 0.757 313 L CB -0.585 41.307 42.059 -0.279 0.000 0.899 313 L HN 0.253 nan 8.230 nan 0.000 0.434 314 A N -1.561 121.156 122.820 -0.170 0.000 1.873 314 A HA -0.265 4.055 4.320 0.000 0.000 0.215 314 A C 2.401 179.946 177.584 -0.065 0.000 1.186 314 A CA 1.593 53.576 52.037 -0.090 0.000 0.616 314 A CB -1.028 17.957 19.000 -0.025 0.000 0.823 314 A HN 0.661 nan 8.150 nan 0.000 0.442 315 H N -0.121 118.828 119.070 -0.202 0.000 2.387 315 H HA -0.009 4.547 4.556 0.000 0.000 0.299 315 H C 1.932 177.188 175.328 -0.119 0.000 1.090 315 H CA 1.722 57.632 56.048 -0.230 0.000 1.332 315 H CB -0.144 29.250 29.762 -0.612 0.000 1.386 315 H HN 0.409 nan 8.280 nan 0.000 0.516 316 L N -0.392 120.848 121.223 0.027 0.000 2.027 316 L HA -0.188 4.152 4.340 0.000 0.000 0.206 316 L C 2.552 179.530 176.870 0.180 0.000 1.074 316 L CA 1.306 56.199 54.840 0.087 0.000 0.745 316 L CB -0.444 41.657 42.059 0.070 0.000 0.898 316 L HN 0.415 nan 8.230 nan 0.000 0.433 317 H N -1.606 117.494 119.070 0.050 0.000 2.462 317 H HA -0.058 4.498 4.556 0.000 0.000 0.292 317 H C 1.167 176.536 175.328 0.069 0.000 1.049 317 H CA -0.296 55.811 56.048 0.097 0.000 1.334 317 H CB 0.204 30.007 29.762 0.067 0.000 1.404 317 H HN 0.238 nan 8.280 nan 0.000 0.544 318 M N 2.260 121.916 119.600 0.093 0.000 2.238 318 M HA -0.013 4.467 4.480 0.000 0.000 0.350 318 M C -0.035 176.243 176.300 -0.037 0.000 1.321 318 M CA 0.206 55.503 55.300 -0.005 0.000 1.097 318 M CB 0.655 33.183 32.600 -0.119 0.000 1.713 318 M HN 0.122 nan 8.290 nan 0.000 0.455 319 E N 4.974 125.170 120.200 -0.006 0.000 2.204 319 E HA 0.524 4.874 4.350 0.000 0.000 0.276 319 E C -1.546 175.030 176.600 -0.041 0.000 0.974 319 E CA -0.569 55.818 56.400 -0.021 0.000 0.815 319 E CB 1.095 30.800 29.700 0.009 0.000 1.119 319 E HN 0.759 nan 8.360 nan 0.000 0.393 320 I N 5.027 125.567 120.570 -0.050 0.000 2.517 320 I HA 0.178 4.348 4.170 0.000 0.000 0.280 320 I C -0.566 175.530 176.117 -0.035 0.000 1.061 320 I CA -0.936 60.340 61.300 -0.041 0.000 1.091 320 I CB 1.707 39.679 38.000 -0.046 0.000 1.205 320 I HN 0.365 nan 8.210 nan 0.000 0.459 321 V N 6.742 126.638 119.914 -0.029 0.000 2.637 321 V HA 0.839 4.960 4.120 0.000 0.000 0.296 321 V C 0.670 176.749 176.094 -0.024 0.000 1.046 321 V CA 1.470 63.752 62.300 -0.031 0.000 1.066 321 V CB 0.737 32.543 31.823 -0.028 0.000 0.968 321 V HN 1.025 nan 8.190 nan 0.000 0.483 322 G N 4.068 112.852 108.800 -0.027 0.000 2.298 322 G HA2 -0.006 3.954 3.960 0.000 0.000 0.309 322 G HA3 -0.006 3.954 3.960 0.000 0.000 0.309 322 G C 0.271 175.158 174.900 -0.021 0.000 1.279 322 G CA 0.518 45.605 45.100 -0.021 0.000 1.042 322 G HN 1.425 nan 8.290 nan 0.000 0.480 323 T N -1.765 112.780 114.554 -0.015 0.000 2.577 323 T HA 0.008 4.358 4.350 0.000 0.000 0.241 323 T C 1.722 176.415 174.700 -0.012 0.000 1.163 323 T CA 1.900 63.991 62.100 -0.014 0.000 1.401 323 T CB -0.610 68.252 68.868 -0.010 0.000 0.956 323 T HN 0.594 nan 8.240 nan 0.000 0.397 324 Q N 2.440 122.236 119.800 -0.005 0.000 2.401 324 Q HA 0.208 4.548 4.340 0.000 0.000 0.202 324 Q C 0.777 176.781 176.000 0.006 0.000 0.914 324 Q CA -0.065 55.739 55.803 0.002 0.000 1.006 324 Q CB -0.757 27.986 28.738 0.008 0.000 1.041 324 Q HN 0.682 nan 8.270 nan 0.000 0.501 325 G N 1.134 109.931 108.800 -0.006 0.000 2.552 325 G HA2 0.503 4.463 3.960 0.000 0.000 0.318 325 G HA3 0.503 4.463 3.960 0.000 0.000 0.318 325 G C -0.635 174.253 174.900 -0.020 0.000 1.240 325 G CA -0.629 44.464 45.100 -0.013 0.000 1.002 325 G HN 0.174 nan 8.290 nan 0.000 0.493 326 K N -0.177 120.203 120.400 -0.034 0.000 2.477 326 K HA 0.604 4.924 4.320 0.000 0.000 0.255 326 K C -3.010 173.553 176.600 -0.061 0.000 0.952 326 K CA -1.803 54.459 56.287 -0.042 0.000 0.826 326 K CB 2.878 35.364 32.500 -0.023 0.000 1.331 326 K HN 0.317 nan 8.250 nan 0.000 0.437 327 P HA 0.092 nan 4.420 nan 0.000 0.277 327 P C -0.720 176.540 177.300 -0.066 0.000 1.271 327 P CA -0.457 62.583 63.100 -0.100 0.000 0.795 327 P CB 0.725 32.343 31.700 -0.137 0.000 1.101 328 A N 0.722 123.498 122.820 -0.074 0.000 2.340 328 A HA 0.579 4.899 4.320 0.000 0.000 0.268 328 A C 0.138 177.780 177.584 0.098 0.000 1.100 328 A CA -0.453 51.613 52.037 0.048 0.000 0.803 328 A CB -0.417 18.658 19.000 0.125 0.000 1.043 328 A HN 0.450 nan 8.150 nan 0.000 0.488 329 I N 0.809 121.556 120.570 0.295 0.000 2.582 329 I HA 0.547 4.717 4.170 0.000 0.000 0.292 329 I C 0.162 176.539 176.117 0.434 0.000 1.066 329 I CA -0.511 60.980 61.300 0.319 0.000 1.053 329 I CB 2.231 40.302 38.000 0.117 0.000 1.241 329 I HN 0.679 nan 8.210 nan 0.000 0.421 330 A N 3.403 126.427 122.820 0.340 0.000 2.303 330 A HA 0.400 4.720 4.320 0.000 0.000 0.320 330 A C 0.354 178.031 177.584 0.154 0.000 1.192 330 A CA -0.374 51.763 52.037 0.167 0.000 0.821 330 A CB 0.451 19.377 19.000 -0.122 0.000 1.188 330 A HN 0.949 nan 8.150 nan 0.000 0.492 331 H N 1.866 121.021 119.070 0.141 0.000 2.321 331 H HA -0.065 4.491 4.556 0.000 0.000 0.300 331 H C 0.947 176.308 175.328 0.053 0.000 1.087 331 H CA 2.440 58.533 56.048 0.075 0.000 1.319 331 H CB 0.018 29.822 29.762 0.070 0.000 1.379 331 H HN 0.793 nan 8.280 nan 0.000 0.501 332 R N -0.763 119.910 120.500 0.289 0.000 3.954 332 R HA -0.193 4.147 4.340 0.000 0.000 0.422 332 R C -0.717 175.743 176.300 0.266 0.000 1.091 332 R CA 1.076 57.307 56.100 0.218 0.000 1.168 332 R CB -1.906 28.444 30.300 0.084 0.000 1.752 332 R HN 0.549 nan 8.270 nan 0.000 0.547 333 D N -0.039 120.622 120.400 0.434 0.000 3.868 333 D HA 0.201 4.841 4.640 0.000 0.000 0.283 333 D C -0.444 175.868 176.300 0.021 0.000 1.439 333 D CA -0.179 53.980 54.000 0.265 0.000 0.760 333 D CB 0.238 41.193 40.800 0.259 0.000 1.335 333 D HN 0.092 nan 8.370 nan 0.000 0.737 334 L N 1.591 122.690 121.223 -0.208 0.000 2.439 334 L HA 0.388 4.728 4.340 0.000 0.000 0.269 334 L C 0.218 176.846 176.870 -0.403 0.000 1.179 334 L CA 0.555 55.132 54.840 -0.437 0.000 0.828 334 L CB 0.536 42.411 42.059 -0.306 0.000 1.106 334 L HN 0.242 nan 8.230 nan 0.000 0.467 335 K N -0.810 119.352 120.400 -0.396 0.000 2.818 335 K HA 0.084 4.404 4.320 0.000 0.000 0.287 335 K C 0.256 176.761 176.600 -0.157 0.000 1.061 335 K CA -0.211 55.740 56.287 -0.560 0.000 0.858 335 K CB 0.573 32.427 32.500 -1.078 0.000 1.456 335 K HN 0.368 nan 8.250 nan 0.000 0.364 336 S N 0.379 116.115 115.700 0.060 0.000 2.440 336 S HA -0.204 4.266 4.470 0.000 0.000 0.240 336 S C 1.113 175.814 174.600 0.169 0.000 1.014 336 S CA 1.248 59.573 58.200 0.209 0.000 0.980 336 S CB -0.446 63.011 63.200 0.428 0.000 0.775 336 S HN 0.617 nan 8.310 nan 0.000 0.499 337 K N 0.849 121.288 120.400 0.065 0.000 2.418 337 K HA 0.195 4.515 4.320 0.000 0.000 0.195 337 K C 0.560 177.187 176.600 0.045 0.000 1.035 337 K CA 0.464 56.771 56.287 0.034 0.000 1.003 337 K CB -0.058 32.370 32.500 -0.120 0.000 0.793 337 K HN 0.264 nan 8.250 nan 0.000 0.494 338 N N 0.484 119.191 118.700 0.013 0.000 2.235 338 N HA 0.188 4.928 4.740 0.000 0.000 0.209 338 N C -0.575 174.958 175.510 0.039 0.000 1.122 338 N CA 0.241 53.316 53.050 0.043 0.000 0.845 338 N CB 0.605 39.113 38.487 0.035 0.000 1.004 338 N HN 0.077 nan 8.380 nan 0.000 0.499 339 I N 0.854 121.446 120.570 0.036 0.000 2.509 339 I HA 0.367 4.537 4.170 0.000 0.000 0.293 339 I C -0.599 175.530 176.117 0.020 0.000 1.020 339 I CA -0.784 60.531 61.300 0.025 0.000 1.088 339 I CB 2.101 40.112 38.000 0.020 0.000 1.267 339 I HN -0.323 nan 8.210 nan 0.000 0.430 340 L N 5.916 127.128 121.223 -0.018 0.000 2.342 340 L HA 0.655 4.995 4.340 0.000 0.000 0.271 340 L C -0.530 176.229 176.870 -0.185 0.000 1.008 340 L CA -1.043 53.760 54.840 -0.062 0.000 0.818 340 L CB 2.218 44.267 42.059 -0.017 0.000 1.296 340 L HN 0.316 nan 8.230 nan 0.000 0.427 341 V N 2.524 122.299 119.914 -0.230 0.000 2.417 341 V HA 0.438 4.558 4.120 0.000 0.000 0.291 341 V C -0.147 175.782 176.094 -0.275 0.000 1.024 341 V CA -0.537 61.551 62.300 -0.353 0.000 0.861 341 V CB 1.554 32.970 31.823 -0.679 0.000 0.985 341 V HN 0.724 nan 8.190 nan 0.000 0.436 342 K N 4.141 124.364 120.400 -0.294 0.000 2.117 342 K HA 0.367 4.687 4.320 0.000 0.000 0.240 342 K C 0.859 177.476 176.600 0.027 0.000 1.031 342 K CA -0.550 55.630 56.287 -0.178 0.000 0.909 342 K CB 0.811 33.186 32.500 -0.208 0.000 1.097 342 K HN 0.626 nan 8.250 nan 0.000 0.492 343 K N 1.084 121.511 120.400 0.045 0.000 2.103 343 K HA -0.155 4.165 4.320 0.000 0.000 0.207 343 K C 1.166 177.792 176.600 0.045 0.000 1.048 343 K CA 1.679 58.001 56.287 0.058 0.000 0.930 343 K CB -0.112 32.394 32.500 0.010 0.000 0.716 343 K HN 0.524 nan 8.250 nan 0.000 0.444 344 N N -0.125 118.571 118.700 -0.005 0.000 2.362 344 N HA 0.004 4.744 4.740 0.000 0.000 0.211 344 N C 0.430 175.903 175.510 -0.062 0.000 1.170 344 N CA 0.816 53.849 53.050 -0.028 0.000 0.828 344 N CB 0.103 38.572 38.487 -0.031 0.000 1.034 344 N HN 0.201 nan 8.380 nan 0.000 0.475 345 G N -0.624 108.121 108.800 -0.090 0.000 2.283 345 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 345 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 345 G C -0.134 174.664 174.900 -0.170 0.000 1.029 345 G CA 0.917 45.920 45.100 -0.162 0.000 0.840 345 G HN 0.538 nan 8.290 nan 0.000 0.505 346 T N -1.271 113.184 114.554 -0.165 0.000 2.937 346 T HA 0.696 5.046 4.350 0.000 0.000 0.283 346 T C 0.330 174.920 174.700 -0.184 0.000 1.012 346 T CA -0.154 61.859 62.100 -0.144 0.000 0.997 346 T CB 2.186 70.989 68.868 -0.108 0.000 1.136 346 T HN 0.388 nan 8.240 nan 0.000 0.551 347 C N 1.134 120.352 119.300 -0.137 0.000 2.822 347 C HA 0.911 5.371 4.460 0.000 0.000 0.341 347 C C -0.368 174.565 174.990 -0.094 0.000 1.301 347 C CA -0.819 58.118 59.018 -0.134 0.000 1.706 347 C CB 0.898 28.589 27.740 -0.082 0.000 2.178 347 C HN 1.192 nan 8.230 nan 0.000 0.481 348 C N 1.121 120.375 119.300 -0.077 0.000 2.871 348 C HA 0.574 5.034 4.460 0.000 0.000 0.378 348 C C -0.695 174.312 174.990 0.028 0.000 1.052 348 C CA -0.813 58.199 59.018 -0.010 0.000 1.250 348 C CB -1.070 26.660 27.740 -0.016 0.000 1.689 348 C HN 0.742 nan 8.230 nan 0.000 0.506 349 I N 2.528 123.132 120.570 0.057 0.000 2.993 349 I HA 0.518 4.689 4.170 0.000 0.000 0.286 349 I C 0.837 177.038 176.117 0.141 0.000 1.215 349 I CA 0.896 62.245 61.300 0.082 0.000 1.393 349 I CB 0.300 38.360 38.000 0.100 0.000 1.371 349 I HN 1.163 nan 8.210 nan 0.000 0.602 350 A N 3.161 126.093 122.820 0.187 0.000 2.609 350 A HA 0.553 4.873 4.320 0.000 0.000 0.291 350 A C -0.629 177.090 177.584 0.225 0.000 1.096 350 A CA -0.439 51.715 52.037 0.194 0.000 0.684 350 A CB 1.476 20.561 19.000 0.143 0.000 1.282 350 A HN 0.827 nan 8.150 nan 0.000 0.412 351 D N -0.246 120.235 120.400 0.134 0.000 4.248 351 D HA -0.109 4.531 4.640 0.000 0.000 0.248 351 D C -0.557 175.692 176.300 -0.085 0.000 1.056 351 D CA 0.699 54.734 54.000 0.058 0.000 1.191 351 D CB -0.788 40.073 40.800 0.101 0.000 0.870 351 D HN 0.556 nan 8.370 nan 0.000 0.410 352 L N 1.869 123.025 121.223 -0.112 0.000 2.872 352 L HA 0.292 4.632 4.340 0.000 0.000 0.245 352 L C 2.413 179.191 176.870 -0.154 0.000 1.211 352 L CA 0.215 54.893 54.840 -0.271 0.000 1.013 352 L CB 0.392 42.245 42.059 -0.343 0.000 1.326 352 L HN 0.384 nan 8.230 nan 0.000 0.525 353 G N 0.597 109.379 108.800 -0.030 0.000 2.448 353 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 353 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 353 G C 1.340 176.259 174.900 0.032 0.000 1.127 353 G CA 0.587 45.724 45.100 0.062 0.000 0.766 353 G HN 0.375 nan 8.290 nan 0.000 0.552 354 L N 0.231 121.443 121.223 -0.019 0.000 2.693 354 L HA 0.407 4.747 4.340 0.000 0.000 0.235 354 L C 1.670 178.495 176.870 -0.076 0.000 1.127 354 L CA -0.402 54.431 54.840 -0.011 0.000 0.914 354 L CB 0.099 42.180 42.059 0.037 0.000 1.193 354 L HN 0.170 nan 8.230 nan 0.000 0.502 355 A N 1.260 123.996 122.820 -0.139 0.000 2.583 355 A HA 0.284 4.604 4.320 0.000 0.000 0.231 355 A C 0.099 177.619 177.584 -0.106 0.000 1.065 355 A CA 0.193 52.146 52.037 -0.141 0.000 0.760 355 A CB 0.081 18.971 19.000 -0.183 0.000 1.001 355 A HN 0.137 nan 8.150 nan 0.000 0.509 356 V N 0.200 120.068 119.914 -0.077 0.000 2.656 356 V HA 0.786 4.906 4.120 0.000 0.000 0.307 356 V C -0.197 175.938 176.094 0.068 0.000 1.051 356 V CA -1.078 61.186 62.300 -0.060 0.000 0.893 356 V CB 1.585 33.268 31.823 -0.233 0.000 0.999 356 V HN 0.937 nan 8.190 nan 0.000 0.426 357 R N 1.353 121.842 120.500 -0.018 0.000 2.668 357 R HA 0.631 4.971 4.340 0.000 0.000 0.279 357 R C -1.251 174.913 176.300 -0.226 0.000 0.976 357 R CA -0.789 55.252 56.100 -0.099 0.000 0.978 357 R CB 1.624 31.859 30.300 -0.108 0.000 1.133 357 R HN 0.997 nan 8.270 nan 0.000 0.484 358 H N 0.517 119.242 119.070 -0.575 0.000 2.823 358 H HA 0.184 4.740 4.556 0.000 0.000 0.332 358 H C -1.621 173.473 175.328 -0.391 0.000 0.980 358 H CA -0.771 54.868 56.048 -0.682 0.000 1.286 358 H CB 1.162 29.987 29.762 -1.562 0.000 1.541 358 H HN 0.459 nan 8.280 nan 0.000 0.521 359 D N 3.024 123.003 120.400 -0.702 0.000 2.428 359 D HA 0.121 4.762 4.640 0.000 0.000 0.221 359 D C 0.950 176.834 176.300 -0.692 0.000 1.123 359 D CA 0.222 53.914 54.000 -0.513 0.000 0.869 359 D CB 1.008 41.632 40.800 -0.292 0.000 1.032 359 D HN 0.586 nan 8.370 nan 0.000 0.506 360 S N 3.020 118.383 115.700 -0.561 0.000 2.356 360 S HA -0.237 4.233 4.470 0.000 0.000 0.223 360 S C 2.118 176.616 174.600 -0.172 0.000 1.032 360 S CA 0.713 58.731 58.200 -0.304 0.000 1.005 360 S CB -0.463 62.694 63.200 -0.070 0.000 0.867 360 S HN 0.473 nan 8.310 nan 0.000 0.449 361 A N 0.798 123.530 122.820 -0.146 0.000 2.272 361 A HA 0.085 4.405 4.320 0.000 0.000 0.213 361 A C 1.806 179.335 177.584 -0.091 0.000 1.183 361 A CA 1.574 53.554 52.037 -0.094 0.000 0.719 361 A CB -0.752 18.199 19.000 -0.082 0.000 0.771 361 A HN 0.619 nan 8.150 nan 0.000 0.484 362 T N -2.083 112.395 114.554 -0.127 0.000 3.131 362 T HA 0.166 4.516 4.350 0.000 0.000 0.283 362 T C 0.035 174.681 174.700 -0.088 0.000 0.906 362 T CA 0.267 62.309 62.100 -0.096 0.000 0.882 362 T CB 0.116 68.923 68.868 -0.101 0.000 1.208 362 T HN 0.502 nan 8.240 nan 0.000 0.561 363 D N 2.983 123.302 120.400 -0.134 0.000 2.735 363 D HA -0.142 4.498 4.640 0.000 0.000 0.235 363 D C -0.250 176.045 176.300 -0.009 0.000 1.175 363 D CA 1.182 55.158 54.000 -0.040 0.000 0.683 363 D CB -1.002 39.834 40.800 0.060 0.000 1.008 363 D HN 0.548 nan 8.370 nan 0.000 0.416 364 T N -0.794 113.685 114.554 -0.125 0.000 2.861 364 T HA 0.689 5.039 4.350 0.000 0.000 0.287 364 T C -0.049 174.637 174.700 -0.023 0.000 1.003 364 T CA -1.040 61.034 62.100 -0.043 0.000 0.977 364 T CB 1.557 70.384 68.868 -0.069 0.000 0.996 364 T HN 0.113 nan 8.240 nan 0.000 0.448 365 I N 3.041 123.659 120.570 0.081 0.000 2.410 365 I HA 0.371 4.541 4.170 0.000 0.000 0.286 365 I C -0.641 175.509 176.117 0.055 0.000 1.009 365 I CA -0.839 60.532 61.300 0.117 0.000 1.111 365 I CB 1.632 39.799 38.000 0.280 0.000 1.262 365 I HN 0.717 nan 8.210 nan 0.000 0.443 366 D N 7.305 127.707 120.400 0.005 0.000 2.232 366 D HA 0.495 5.135 4.640 0.000 0.000 0.242 366 D C -0.427 175.857 176.300 -0.026 0.000 1.093 366 D CA -0.396 53.599 54.000 -0.009 0.000 0.845 366 D CB 1.242 42.028 40.800 -0.023 0.000 1.124 366 D HN 0.492 nan 8.370 nan 0.000 0.467 367 I N -1.068 119.490 120.570 -0.020 0.000 2.439 367 I HA 0.590 4.760 4.170 0.000 0.000 0.283 367 I C 0.651 176.758 176.117 -0.018 0.000 1.023 367 I CA -1.300 59.974 61.300 -0.043 0.000 1.100 367 I CB 1.792 39.768 38.000 -0.040 0.000 1.238 367 I HN 0.373 nan 8.210 nan 0.000 0.445 368 A N 6.918 129.734 122.820 -0.007 0.000 1.897 368 A HA 0.187 4.507 4.320 0.000 0.000 0.215 368 A C -1.056 176.547 177.584 0.032 0.000 1.181 368 A CA 1.079 53.129 52.037 0.022 0.000 0.620 368 A CB -1.074 17.954 19.000 0.047 0.000 0.821 368 A HN 0.756 nan 8.150 nan 0.000 0.443 369 P HA 0.244 nan 4.420 nan 0.000 0.195 369 P C -0.325 176.999 177.300 0.040 0.000 1.882 369 P CA -0.544 62.594 63.100 0.063 0.000 1.111 369 P CB 0.425 32.175 31.700 0.083 0.000 1.795 370 N N 1.239 119.925 118.700 -0.024 0.000 2.182 370 N HA -0.206 4.534 4.740 0.000 0.000 0.192 370 N C 0.695 176.147 175.510 -0.096 0.000 1.007 370 N CA 1.455 54.450 53.050 -0.091 0.000 0.873 370 N CB -0.350 38.020 38.487 -0.194 0.000 0.998 370 N HN 0.374 nan 8.380 nan 0.000 0.436 371 H N 0.042 119.154 119.070 0.070 0.000 2.544 371 H HA 0.110 4.666 4.556 0.000 0.000 0.365 371 H C 0.215 175.593 175.328 0.084 0.000 1.268 371 H CA -0.621 55.468 56.048 0.069 0.000 1.400 371 H CB 0.314 30.107 29.762 0.053 0.000 1.538 371 H HN 0.170 nan 8.280 nan 0.000 0.597 372 R N 1.042 121.676 120.500 0.224 0.000 2.538 372 R HA 0.090 4.430 4.340 0.000 0.000 0.273 372 R C -0.590 175.799 176.300 0.149 0.000 0.967 372 R CA 0.237 56.433 56.100 0.161 0.000 1.101 372 R CB -0.072 30.300 30.300 0.120 0.000 0.908 372 R HN 0.438 nan 8.270 nan 0.000 0.411 373 V N 0.332 120.331 119.914 0.141 0.000 3.202 373 V HA 0.916 5.036 4.120 0.000 0.000 0.306 373 V C 0.007 176.181 176.094 0.133 0.000 1.283 373 V CA -0.167 62.210 62.300 0.128 0.000 1.065 373 V CB 1.241 33.137 31.823 0.121 0.000 1.079 373 V HN 1.228 nan 8.190 nan 0.000 0.448 374 G N 0.164 109.041 108.800 0.129 0.000 2.663 374 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 374 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 374 G C -0.382 174.598 174.900 0.133 0.000 1.288 374 G CA -0.352 44.830 45.100 0.137 0.000 0.836 374 G HN 1.645 nan 8.290 nan 0.000 0.584 375 T N 1.913 116.549 114.554 0.138 0.000 2.829 375 T HA 0.250 4.600 4.350 0.000 0.000 0.293 375 T C 1.799 176.624 174.700 0.210 0.000 0.970 375 T CA 0.689 62.885 62.100 0.160 0.000 1.168 375 T CB 1.022 69.988 68.868 0.164 0.000 0.911 375 T HN 0.683 nan 8.240 nan 0.000 0.535 376 K N 2.855 123.353 120.400 0.164 0.000 2.034 376 K HA -0.174 4.146 4.320 0.000 0.000 0.214 376 K C 2.284 178.999 176.600 0.192 0.000 1.051 376 K CA 1.422 57.797 56.287 0.147 0.000 0.931 376 K CB -0.219 32.340 32.500 0.097 0.000 0.715 376 K HN 0.494 nan 8.250 nan 0.000 0.446 377 R N -0.556 120.071 120.500 0.212 0.000 2.154 377 R HA -0.212 4.128 4.340 0.000 0.000 0.248 377 R C 1.104 177.512 176.300 0.181 0.000 1.155 377 R CA 1.730 57.943 56.100 0.188 0.000 0.979 377 R CB -0.162 30.226 30.300 0.145 0.000 0.869 377 R HN 0.317 nan 8.270 nan 0.000 0.452 378 Y N -0.516 119.896 120.300 0.186 0.000 2.458 378 Y HA 0.265 4.815 4.550 0.000 0.000 0.256 378 Y C 0.444 176.549 175.900 0.342 0.000 1.159 378 Y CA -0.329 57.908 58.100 0.228 0.000 1.261 378 Y CB 0.253 38.801 38.460 0.148 0.000 1.119 378 Y HN -0.070 nan 8.280 nan 0.000 0.524 379 M N 0.948 120.771 119.600 0.373 0.000 2.251 379 M HA 0.146 4.626 4.480 0.000 0.000 0.343 379 M C 0.747 177.124 176.300 0.127 0.000 1.245 379 M CA 0.068 55.510 55.300 0.237 0.000 1.061 379 M CB 0.370 33.050 32.600 0.134 0.000 1.723 379 M HN 0.233 nan 8.290 nan 0.000 0.449 380 A N 5.314 128.105 122.820 -0.048 0.000 2.346 380 A HA 0.320 4.640 4.320 0.000 0.000 0.252 380 A C -1.760 175.564 177.584 -0.434 0.000 1.089 380 A CA -1.307 50.372 52.037 -0.598 0.000 0.797 380 A CB -0.320 18.492 19.000 -0.313 0.000 1.047 380 A HN 0.603 nan 8.150 nan 0.000 0.494 381 P HA -0.173 nan 4.420 nan 0.000 0.214 381 P C 0.827 178.027 177.300 -0.167 0.000 1.163 381 P CA 1.881 64.818 63.100 -0.273 0.000 0.883 381 P CB 0.027 31.590 31.700 -0.230 0.000 0.788 382 E N -0.657 119.452 120.200 -0.151 0.000 2.130 382 E HA -0.142 4.208 4.350 0.000 0.000 0.196 382 E C 1.935 178.482 176.600 -0.088 0.000 0.998 382 E CA 1.101 57.437 56.400 -0.107 0.000 0.806 382 E CB -1.369 28.266 29.700 -0.109 0.000 0.738 382 E HN 0.080 nan 8.360 nan 0.000 0.459 383 V N 0.802 120.665 119.914 -0.084 0.000 2.379 383 V HA -0.206 3.914 4.120 0.000 0.000 0.245 383 V C 2.214 178.293 176.094 -0.026 0.000 1.044 383 V CA 1.399 63.678 62.300 -0.034 0.000 1.036 383 V CB -0.478 31.347 31.823 0.004 0.000 0.664 383 V HN 0.222 nan 8.190 nan 0.000 0.453 384 L N 1.087 122.279 121.223 -0.052 0.000 1.994 384 L HA -0.200 4.140 4.340 0.000 0.000 0.208 384 L C 2.349 179.193 176.870 -0.043 0.000 1.071 384 L CA 2.220 57.033 54.840 -0.045 0.000 0.745 384 L CB -0.827 41.187 42.059 -0.074 0.000 0.892 384 L HN 0.563 nan 8.230 nan 0.000 0.431 385 D N -2.231 118.135 120.400 -0.056 0.000 2.363 385 D HA -0.199 4.441 4.640 0.000 0.000 0.220 385 D C 0.815 177.093 176.300 -0.035 0.000 0.994 385 D CA 0.516 54.488 54.000 -0.047 0.000 0.890 385 D CB -0.197 40.570 40.800 -0.055 0.000 0.906 385 D HN 0.255 nan 8.370 nan 0.000 0.530 386 D N -0.685 119.696 120.400 -0.033 0.000 3.017 386 D HA -0.188 4.452 4.640 0.000 0.000 0.220 386 D C 0.594 176.873 176.300 -0.035 0.000 1.141 386 D CA 1.045 55.032 54.000 -0.021 0.000 0.848 386 D CB -1.514 39.283 40.800 -0.005 0.000 1.102 386 D HN 0.415 nan 8.370 nan 0.000 0.427 387 S N -0.702 114.968 115.700 -0.050 0.000 2.575 387 S HA 0.131 4.601 4.470 0.000 0.000 0.215 387 S C 1.199 175.752 174.600 -0.078 0.000 0.966 387 S CA -0.378 57.788 58.200 -0.058 0.000 0.911 387 S CB 0.292 63.458 63.200 -0.056 0.000 0.780 387 S HN 0.492 nan 8.310 nan 0.000 0.514 388 I N 2.765 123.281 120.570 -0.091 0.000 2.692 388 I HA 0.071 4.241 4.170 0.000 0.000 0.284 388 I C 0.170 176.191 176.117 -0.161 0.000 1.159 388 I CA -0.077 61.141 61.300 -0.137 0.000 1.423 388 I CB 0.516 38.421 38.000 -0.158 0.000 1.380 388 I HN 0.296 nan 8.210 nan 0.000 0.580 389 N N 7.708 126.281 118.700 -0.211 0.000 2.558 389 N HA 0.214 4.954 4.740 0.000 0.000 0.233 389 N C 0.157 175.487 175.510 -0.300 0.000 1.038 389 N CA -0.648 52.255 53.050 -0.245 0.000 0.934 389 N CB 0.652 38.951 38.487 -0.314 0.000 1.175 389 N HN 0.695 nan 8.380 nan 0.000 0.512 390 M N 2.430 121.900 119.600 -0.216 0.000 2.704 390 M HA -0.019 4.461 4.480 0.000 0.000 0.215 390 M C 1.604 177.914 176.300 0.016 0.000 1.156 390 M CA 0.457 55.664 55.300 -0.155 0.000 1.002 390 M CB -0.070 32.581 32.600 0.084 0.000 1.781 390 M HN 0.477 nan 8.290 nan 0.000 0.486 391 K N 0.119 120.471 120.400 -0.081 0.000 2.348 391 K HA 0.065 4.386 4.320 0.000 0.000 0.194 391 K C -0.177 176.509 176.600 0.144 0.000 1.052 391 K CA 0.326 56.618 56.287 0.008 0.000 1.004 391 K CB 0.537 32.973 32.500 -0.106 0.000 0.873 391 K HN 0.397 nan 8.250 nan 0.000 0.523 392 H N -0.012 119.048 119.070 -0.015 0.000 2.597 392 H HA 0.053 4.609 4.556 0.000 0.000 0.303 392 H C 0.057 175.367 175.328 -0.030 0.000 1.057 392 H CA -0.769 55.267 56.048 -0.020 0.000 1.261 392 H CB 1.006 30.724 29.762 -0.073 0.000 1.397 392 H HN 0.062 nan 8.280 nan 0.000 0.461 393 F N 3.050 123.012 119.950 0.021 0.000 2.192 393 F HA -0.251 4.276 4.527 0.000 0.000 0.301 393 F C 2.015 177.810 175.800 -0.009 0.000 1.079 393 F CA 1.513 59.541 58.000 0.047 0.000 1.303 393 F CB 0.116 38.918 39.000 -0.329 0.000 1.024 393 F HN 0.561 nan 8.300 nan 0.000 0.494 394 E N 0.240 120.352 120.200 -0.146 0.000 2.130 394 E HA -0.194 4.156 4.350 0.000 0.000 0.196 394 E C 2.391 178.822 176.600 -0.282 0.000 0.998 394 E CA 1.383 57.646 56.400 -0.228 0.000 0.806 394 E CB -0.612 29.021 29.700 -0.112 0.000 0.738 394 E HN 0.430 nan 8.360 nan 0.000 0.459 395 S N 0.477 115.991 115.700 -0.310 0.000 2.374 395 S HA -0.170 4.300 4.470 0.000 0.000 0.227 395 S C 1.840 176.182 174.600 -0.430 0.000 1.037 395 S CA 1.367 59.331 58.200 -0.395 0.000 1.024 395 S CB -0.512 62.348 63.200 -0.566 0.000 0.861 395 S HN 0.272 nan 8.310 nan 0.000 0.456 396 F N 1.601 121.381 119.950 -0.284 0.000 2.146 396 F HA -0.016 4.511 4.527 0.000 0.000 0.298 396 F C 2.437 178.036 175.800 -0.335 0.000 1.096 396 F CA 0.782 58.603 58.000 -0.297 0.000 1.275 396 F CB -0.320 38.445 39.000 -0.391 0.000 1.008 396 F HN 0.051 nan 8.300 nan 0.000 0.480 397 K N 0.336 120.498 120.400 -0.396 0.000 2.063 397 K HA -0.178 4.142 4.320 0.000 0.000 0.208 397 K C 2.121 178.650 176.600 -0.120 0.000 1.048 397 K CA 1.470 57.456 56.287 -0.502 0.000 0.928 397 K CB -0.246 31.865 32.500 -0.648 0.000 0.713 397 K HN 0.240 nan 8.250 nan 0.000 0.442 398 R N 0.341 120.779 120.500 -0.102 0.000 2.073 398 R HA -0.089 4.251 4.340 0.000 0.000 0.234 398 R C 2.404 178.746 176.300 0.069 0.000 1.134 398 R CA 1.289 57.386 56.100 -0.005 0.000 0.952 398 R CB -0.399 29.882 30.300 -0.032 0.000 0.850 398 R HN 0.183 nan 8.270 nan 0.000 0.433 399 A N 1.412 124.263 122.820 0.052 0.000 1.940 399 A HA -0.212 4.108 4.320 0.000 0.000 0.219 399 A C 1.504 179.217 177.584 0.214 0.000 1.176 399 A CA 1.834 53.947 52.037 0.127 0.000 0.631 399 A CB -0.404 18.659 19.000 0.105 0.000 0.814 399 A HN 0.176 nan 8.150 nan 0.000 0.446 400 D N 0.049 120.559 120.400 0.183 0.000 2.117 400 D HA -0.132 4.508 4.640 0.000 0.000 0.197 400 D C 1.898 178.288 176.300 0.151 0.000 0.987 400 D CA 1.022 55.140 54.000 0.198 0.000 0.829 400 D CB -0.225 40.756 40.800 0.301 0.000 0.961 400 D HN 0.346 nan 8.370 nan 0.000 0.460 401 I N 0.379 121.037 120.570 0.147 0.000 2.179 401 I HA -0.269 3.901 4.170 0.000 0.000 0.242 401 I C 2.371 178.537 176.117 0.081 0.000 1.088 401 I CA 0.942 62.279 61.300 0.062 0.000 1.357 401 I CB -1.363 36.670 38.000 0.054 0.000 1.051 401 I HN 0.105 nan 8.210 nan 0.000 0.409 402 Y N 2.248 122.597 120.300 0.082 0.000 2.114 402 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 402 Y C 2.580 178.614 175.900 0.224 0.000 1.165 402 Y CA 2.381 60.589 58.100 0.180 0.000 1.148 402 Y CB -0.293 38.269 38.460 0.170 0.000 0.972 402 Y HN 0.109 nan 8.280 nan 0.000 0.504 403 A N 0.573 123.490 122.820 0.162 0.000 1.930 403 A HA -0.191 4.129 4.320 0.000 0.000 0.217 403 A C 2.449 180.080 177.584 0.079 0.000 1.175 403 A CA 1.576 53.696 52.037 0.137 0.000 0.627 403 A CB -0.899 18.262 19.000 0.268 0.000 0.815 403 A HN 0.702 nan 8.150 nan 0.000 0.443 404 M N -0.086 119.498 119.600 -0.026 0.000 2.358 404 M HA -0.084 4.396 4.480 0.000 0.000 0.264 404 M C 1.881 177.990 176.300 -0.319 0.000 1.064 404 M CA 1.580 56.776 55.300 -0.173 0.000 1.093 404 M CB -0.300 32.124 32.600 -0.293 0.000 1.401 404 M HN 0.404 nan 8.290 nan 0.000 0.440 405 G N 0.765 109.440 108.800 -0.209 0.000 2.394 405 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 405 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 405 G C 1.368 176.425 174.900 0.262 0.000 1.176 405 G CA 0.557 45.553 45.100 -0.173 0.000 0.786 405 G HN 0.461 nan 8.290 nan 0.000 0.533 406 L N 0.457 121.867 121.223 0.312 0.000 2.079 406 L HA -0.121 4.219 4.340 0.000 0.000 0.210 406 L C 2.946 180.074 176.870 0.430 0.000 1.081 406 L CA 0.545 55.533 54.840 0.246 0.000 0.752 406 L CB -0.595 41.349 42.059 -0.190 0.000 0.896 406 L HN 0.094 nan 8.230 nan 0.000 0.433 407 V N -0.633 119.518 119.914 0.396 0.000 2.358 407 V HA -0.268 3.852 4.120 0.000 0.000 0.246 407 V C 2.248 178.653 176.094 0.518 0.000 1.047 407 V CA 1.761 64.331 62.300 0.450 0.000 1.035 407 V CB -0.594 31.433 31.823 0.340 0.000 0.658 407 V HN 0.294 nan 8.190 nan 0.000 0.452 408 F N -1.350 118.712 119.950 0.187 0.000 2.202 408 F HA -0.269 4.258 4.527 0.000 0.000 0.301 408 F C 2.290 178.181 175.800 0.151 0.000 1.082 408 F CA 1.626 59.683 58.000 0.095 0.000 1.313 408 F CB -0.274 38.730 39.000 0.005 0.000 1.024 408 F HN 0.319 nan 8.300 nan 0.000 0.495 409 W N 1.954 123.463 121.300 0.347 0.000 2.354 409 W HA -0.202 4.458 4.660 0.000 0.000 0.315 409 W C 2.186 178.894 176.519 0.316 0.000 1.206 409 W CA 1.936 59.516 57.345 0.392 0.000 1.290 409 W CB -0.468 29.293 29.460 0.502 0.000 1.152 409 W HN -0.002 nan 8.180 nan 0.000 0.489 410 E N -0.011 120.424 120.200 0.391 0.000 2.160 410 E HA -0.252 4.098 4.350 0.000 0.000 0.195 410 E C 2.083 178.721 176.600 0.063 0.000 0.991 410 E CA 1.747 58.239 56.400 0.153 0.000 0.810 410 E CB -0.427 29.541 29.700 0.445 0.000 0.742 410 E HN 0.419 nan 8.360 nan 0.000 0.466 411 I N 0.997 121.618 120.570 0.086 0.000 2.162 411 I HA -0.193 3.977 4.170 0.000 0.000 0.238 411 I C 2.625 178.655 176.117 -0.145 0.000 1.076 411 I CA 0.822 62.117 61.300 -0.008 0.000 1.353 411 I CB -0.438 37.535 38.000 -0.045 0.000 1.063 411 I HN 0.057 nan 8.210 nan 0.000 0.408 412 A N 0.755 123.407 122.820 -0.281 0.000 1.986 412 A HA -0.270 4.051 4.320 0.000 0.000 0.220 412 A C 2.384 179.755 177.584 -0.354 0.000 1.171 412 A CA 1.798 53.507 52.037 -0.545 0.000 0.640 412 A CB -0.783 17.548 19.000 -1.115 0.000 0.811 412 A HN 0.333 nan 8.150 nan 0.000 0.451 413 R N -0.611 119.809 120.500 -0.134 0.000 2.139 413 R HA -0.090 4.250 4.340 0.000 0.000 0.243 413 R C 1.391 177.704 176.300 0.022 0.000 1.145 413 R CA 1.372 57.497 56.100 0.042 0.000 0.976 413 R CB -0.086 30.006 30.300 -0.347 0.000 0.866 413 R HN 0.409 nan 8.270 nan 0.000 0.449 414 R N -0.862 119.615 120.500 -0.038 0.000 2.427 414 R HA 0.092 4.432 4.340 0.000 0.000 0.262 414 R C -0.179 176.074 176.300 -0.077 0.000 0.943 414 R CA -0.081 56.002 56.100 -0.029 0.000 1.081 414 R CB 0.224 30.503 30.300 -0.035 0.000 1.166 414 R HN 0.112 nan 8.270 nan 0.000 0.534 415 C N 2.353 121.602 119.300 -0.085 0.000 2.345 415 C HA 0.244 4.704 4.460 0.000 0.000 0.349 415 C C 0.949 175.914 174.990 -0.041 0.000 1.130 415 C CA -0.334 58.615 59.018 -0.114 0.000 1.574 415 C CB -0.859 26.760 27.740 -0.201 0.000 2.108 415 C HN 0.321 nan 8.230 nan 0.000 0.516 416 S N 6.122 121.788 115.700 -0.057 0.000 2.422 416 S HA 0.528 4.998 4.470 0.000 0.000 0.283 416 S C -0.337 174.270 174.600 0.013 0.000 1.163 416 S CA -0.384 57.828 58.200 0.019 0.000 1.054 416 S CB -0.149 62.988 63.200 -0.105 0.000 0.967 416 S HN 0.704 nan 8.310 nan 0.000 0.499 417 I N 4.575 125.173 120.570 0.046 0.000 2.359 417 I HA 0.405 4.575 4.170 0.000 0.000 0.284 417 I C 0.999 177.140 176.117 0.040 0.000 1.018 417 I CA -0.623 60.691 61.300 0.023 0.000 1.173 417 I CB 1.094 39.104 38.000 0.016 0.000 1.326 417 I HN 0.881 nan 8.210 nan 0.000 0.462 418 G N 4.382 113.200 108.800 0.030 0.000 2.324 418 G HA2 -0.103 3.857 3.960 0.000 0.000 0.292 418 G HA3 -0.103 3.857 3.960 0.000 0.000 0.292 418 G C 1.000 175.931 174.900 0.051 0.000 1.079 418 G CA 0.389 45.508 45.100 0.032 0.000 1.026 418 G HN 1.386 nan 8.290 nan 0.000 0.506 419 G N -0.846 108.003 108.800 0.080 0.000 2.284 419 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 419 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 419 G C 0.823 175.812 174.900 0.149 0.000 0.980 419 G CA 1.160 46.337 45.100 0.127 0.000 0.631 419 G HN 2.363 nan 8.290 nan 0.000 0.548 420 I N -0.373 120.262 120.570 0.108 0.000 2.325 420 I HA 0.754 4.924 4.170 0.000 0.000 0.291 420 I C 0.195 176.387 176.117 0.124 0.000 1.019 420 I CA -0.693 60.627 61.300 0.033 0.000 1.302 420 I CB 0.871 38.888 38.000 0.028 0.000 1.401 420 I HN 0.418 nan 8.210 nan 0.000 0.485 421 H N 2.487 121.567 119.070 0.017 0.000 3.060 421 H HA 0.473 5.029 4.556 0.000 0.000 0.330 421 H C -1.583 173.746 175.328 0.003 0.000 1.305 421 H CA -0.939 55.122 56.048 0.022 0.000 1.209 421 H CB 0.802 30.563 29.762 -0.002 0.000 1.913 421 H HN 0.579 nan 8.280 nan 0.000 0.534 422 E N 0.951 121.199 120.200 0.081 0.000 2.312 422 E HA 0.200 4.550 4.350 0.000 0.000 0.259 422 E C -0.332 176.278 176.600 0.017 0.000 1.122 422 E CA -0.445 55.946 56.400 -0.015 0.000 0.922 422 E CB 0.609 30.282 29.700 -0.044 0.000 1.109 422 E HN 0.399 nan 8.360 nan 0.000 0.442 423 D N 0.474 120.839 120.400 -0.059 0.000 2.304 423 D HA 0.008 4.648 4.640 0.000 0.000 0.247 423 D C -0.288 175.940 176.300 -0.120 0.000 1.089 423 D CA -0.253 53.720 54.000 -0.046 0.000 0.910 423 D CB 0.410 41.163 40.800 -0.079 0.000 1.199 423 D HN 0.348 nan 8.370 nan 0.000 0.426 424 Y N 1.561 121.783 120.300 -0.131 0.000 2.712 424 Y HA -0.024 4.526 4.550 0.000 0.000 0.333 424 Y C -0.266 175.525 175.900 -0.182 0.000 1.225 424 Y CA 0.802 58.805 58.100 -0.162 0.000 1.499 424 Y CB 0.387 38.733 38.460 -0.190 0.000 1.288 424 Y HN 0.125 nan 8.280 nan 0.000 0.575 425 Q N 5.745 124.690 119.800 -1.425 0.000 2.320 425 Q HA 0.347 4.687 4.340 0.000 0.000 0.272 425 Q C -1.169 174.492 176.000 -0.565 0.000 1.023 425 Q CA -0.771 54.477 55.803 -0.925 0.000 0.855 425 Q CB 2.252 30.439 28.738 -0.918 0.000 1.367 425 Q HN 0.836 nan 8.270 nan 0.000 0.406 426 L N 2.578 123.751 121.223 -0.083 0.000 2.464 426 L HA 0.337 4.677 4.340 0.000 0.000 0.264 426 L C -1.966 175.074 176.870 0.283 0.000 1.199 426 L CA -1.569 53.412 54.840 0.235 0.000 0.818 426 L CB 0.259 42.502 42.059 0.306 0.000 1.102 426 L HN 0.246 nan 8.230 nan 0.000 0.473 427 P HA -0.016 nan 4.420 nan 0.000 0.269 427 P C -0.884 176.124 177.300 -0.486 0.000 1.209 427 P CA 0.251 62.981 63.100 -0.616 0.000 0.776 427 P CB 0.087 31.209 31.700 -0.964 0.000 0.876 428 Y N -0.562 119.465 120.300 -0.456 0.000 3.825 428 Y HA -0.313 4.237 4.550 0.000 0.000 0.221 428 Y C 1.212 176.973 175.900 -0.232 0.000 1.195 428 Y CA -0.153 57.723 58.100 -0.372 0.000 1.699 428 Y CB -2.747 35.531 38.460 -0.304 0.000 1.531 428 Y HN 0.501 nan 8.280 nan 0.000 0.640 429 Y N -0.096 120.205 120.300 0.000 0.000 2.421 429 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 429 Y C 1.485 177.407 175.900 0.037 0.000 1.136 429 Y CA 1.395 59.520 58.100 0.042 0.000 1.255 429 Y CB -0.327 38.172 38.460 0.064 0.000 0.991 429 Y HN 0.303 nan 8.280 nan 0.000 0.552 430 D N -0.285 119.676 120.400 -0.732 0.000 2.379 430 D HA 0.057 4.697 4.640 0.000 0.000 0.208 430 D C 1.069 177.224 176.300 -0.242 0.000 1.065 430 D CA 0.356 54.078 54.000 -0.464 0.000 0.848 430 D CB -0.437 39.953 40.800 -0.683 0.000 0.949 430 D HN 0.500 nan 8.370 nan 0.000 0.509 431 L N -0.132 120.965 121.223 -0.211 0.000 2.766 431 L HA 0.416 4.756 4.340 0.000 0.000 0.242 431 L C -0.097 176.699 176.870 -0.123 0.000 1.136 431 L CA -0.364 54.378 54.840 -0.163 0.000 0.933 431 L CB 1.337 43.273 42.059 -0.205 0.000 1.241 431 L HN -0.001 nan 8.230 nan 0.000 0.522 432 V N -0.289 119.580 119.914 -0.075 0.000 3.000 432 V HA 0.444 4.564 4.120 0.000 0.000 0.300 432 V C -2.455 173.643 176.094 0.006 0.000 1.251 432 V CA -1.317 60.957 62.300 -0.044 0.000 0.972 432 V CB 2.870 34.658 31.823 -0.059 0.000 1.065 432 V HN -0.102 nan 8.190 nan 0.000 0.431 433 P HA 0.255 nan 4.420 nan 0.000 0.270 433 P C -0.588 176.743 177.300 0.051 0.000 1.223 433 P CA 0.111 63.230 63.100 0.031 0.000 0.785 433 P CB 0.341 32.052 31.700 0.018 0.000 0.923 434 S N 1.712 117.450 115.700 0.064 0.000 2.549 434 S HA 0.007 4.477 4.470 0.000 0.000 0.286 434 S C 0.377 175.013 174.600 0.059 0.000 1.314 434 S CA 0.355 58.600 58.200 0.076 0.000 1.062 434 S CB -0.418 62.827 63.200 0.076 0.000 0.865 434 S HN 0.782 nan 8.310 nan 0.000 0.498 435 D N 1.401 121.840 120.400 0.066 0.000 2.848 435 D HA -0.103 4.537 4.640 0.000 0.000 0.245 435 D C -2.563 173.764 176.300 0.045 0.000 1.122 435 D CA -0.184 53.849 54.000 0.054 0.000 0.769 435 D CB -0.591 40.233 40.800 0.040 0.000 1.025 435 D HN 0.246 nan 8.370 nan 0.000 0.423 436 P HA 0.107 nan 4.420 nan 0.000 0.269 436 P C -0.117 177.199 177.300 0.026 0.000 1.215 436 P CA -0.197 62.922 63.100 0.031 0.000 0.780 436 P CB 0.732 32.453 31.700 0.035 0.000 0.898 437 S N 0.479 116.184 115.700 0.009 0.000 2.672 437 S HA 0.189 4.659 4.470 0.000 0.000 0.276 437 S C 1.210 175.810 174.600 0.001 0.000 1.207 437 S CA -0.692 57.512 58.200 0.006 0.000 1.002 437 S CB 0.560 63.759 63.200 -0.003 0.000 0.998 437 S HN 0.143 nan 8.310 nan 0.000 0.542 438 V N 1.198 121.114 119.914 0.004 0.000 2.392 438 V HA -0.164 3.956 4.120 0.000 0.000 0.249 438 V C 2.691 178.773 176.094 -0.021 0.000 1.059 438 V CA 2.351 64.650 62.300 -0.001 0.000 1.051 438 V CB -1.243 30.582 31.823 0.004 0.000 0.658 438 V HN 1.032 nan 8.190 nan 0.000 0.455 439 E N 0.101 120.286 120.200 -0.024 0.000 2.072 439 E HA -0.200 4.150 4.350 0.000 0.000 0.190 439 E C 2.239 178.809 176.600 -0.051 0.000 0.982 439 E CA 1.099 57.478 56.400 -0.036 0.000 0.803 439 E CB -0.019 29.663 29.700 -0.029 0.000 0.755 439 E HN 0.713 nan 8.360 nan 0.000 0.453 440 E N 0.016 120.188 120.200 -0.047 0.000 2.085 440 E HA -0.219 4.131 4.350 0.000 0.000 0.194 440 E C 2.140 178.681 176.600 -0.099 0.000 0.994 440 E CA 1.197 57.559 56.400 -0.063 0.000 0.801 440 E CB -0.056 29.616 29.700 -0.047 0.000 0.743 440 E HN 0.315 nan 8.360 nan 0.000 0.453 441 M N 0.242 119.787 119.600 -0.092 0.000 2.099 441 M HA -0.121 4.359 4.480 0.000 0.000 0.262 441 M C 2.336 178.539 176.300 -0.162 0.000 1.067 441 M CA 1.369 56.586 55.300 -0.138 0.000 1.124 441 M CB -0.899 31.659 32.600 -0.071 0.000 1.353 441 M HN 0.039 nan 8.290 nan 0.000 0.410 442 R N 0.630 121.065 120.500 -0.109 0.000 2.105 442 R HA -0.198 4.142 4.340 0.000 0.000 0.239 442 R C 2.235 178.463 176.300 -0.119 0.000 1.135 442 R CA 1.834 57.871 56.100 -0.106 0.000 0.967 442 R CB -0.132 30.124 30.300 -0.073 0.000 0.861 442 R HN 0.308 nan 8.270 nan 0.000 0.442 443 K N -0.152 120.179 120.400 -0.115 0.000 2.025 443 K HA -0.086 4.234 4.320 0.000 0.000 0.207 443 K C 1.813 178.325 176.600 -0.145 0.000 1.049 443 K CA 1.599 57.819 56.287 -0.112 0.000 0.933 443 K CB 0.129 32.572 32.500 -0.095 0.000 0.714 443 K HN 0.088 nan 8.250 nan 0.000 0.438 444 V N 0.415 120.209 119.914 -0.200 0.000 2.453 444 V HA -0.161 3.959 4.120 0.000 0.000 0.247 444 V C 2.206 178.115 176.094 -0.308 0.000 1.048 444 V CA 1.232 63.372 62.300 -0.267 0.000 1.049 444 V CB 0.094 31.694 31.823 -0.370 0.000 0.672 444 V HN 0.139 nan 8.190 nan 0.000 0.457 445 V N -1.379 118.342 119.914 -0.322 0.000 2.374 445 V HA -0.139 3.981 4.120 0.000 0.000 0.241 445 V C 2.420 178.416 176.094 -0.162 0.000 1.034 445 V CA 1.846 63.981 62.300 -0.275 0.000 1.037 445 V CB -0.195 31.465 31.823 -0.271 0.000 0.682 445 V HN 0.570 nan 8.190 nan 0.000 0.463 446 C N -0.255 118.959 119.300 -0.142 0.000 2.587 446 C HA -0.028 4.432 4.460 0.000 0.000 0.282 446 C C 2.601 177.541 174.990 -0.084 0.000 1.277 446 C CA 0.565 59.522 59.018 -0.102 0.000 1.702 446 C CB -0.596 27.088 27.740 -0.093 0.000 2.113 446 C HN 0.599 nan 8.230 nan 0.000 0.490 447 E N 0.761 120.909 120.200 -0.087 0.000 1.997 447 E HA -0.212 4.139 4.350 0.000 0.000 0.196 447 E C 2.064 178.621 176.600 -0.072 0.000 0.990 447 E CA 1.024 57.381 56.400 -0.072 0.000 0.845 447 E CB -0.395 29.262 29.700 -0.071 0.000 0.795 447 E HN 0.577 nan 8.360 nan 0.000 0.479 448 Q N 0.731 120.479 119.800 -0.087 0.000 2.522 448 Q HA -0.154 4.186 4.340 0.000 0.000 0.216 448 Q C -0.294 175.659 176.000 -0.078 0.000 0.986 448 Q CA 0.631 56.384 55.803 -0.083 0.000 0.901 448 Q CB -0.331 28.345 28.738 -0.103 0.000 0.954 448 Q HN 0.189 nan 8.270 nan 0.000 0.502 449 K N 0.322 120.674 120.400 -0.080 0.000 3.156 449 K HA -0.205 4.115 4.320 0.000 0.000 0.266 449 K C -0.830 175.737 176.600 -0.056 0.000 0.966 449 K CA 0.278 56.531 56.287 -0.056 0.000 0.719 449 K CB -1.824 30.662 32.500 -0.023 0.000 1.333 449 K HN 0.278 nan 8.250 nan 0.000 0.468 450 L N 0.239 121.395 121.223 -0.113 0.000 2.344 450 L HA 0.555 4.895 4.340 0.000 0.000 0.272 450 L C 0.446 177.244 176.870 -0.120 0.000 1.035 450 L CA -1.012 53.756 54.840 -0.119 0.000 0.807 450 L CB 1.350 43.307 42.059 -0.169 0.000 1.237 450 L HN 0.066 nan 8.230 nan 0.000 0.442 451 R N 1.055 121.497 120.500 -0.097 0.000 2.836 451 R HA 0.551 4.891 4.340 0.000 0.000 0.269 451 R C -2.587 173.497 176.300 -0.359 0.000 1.010 451 R CA -2.171 53.791 56.100 -0.231 0.000 0.930 451 R CB 1.077 31.223 30.300 -0.258 0.000 1.218 451 R HN 0.207 nan 8.270 nan 0.000 0.473 452 P HA 0.042 nan 4.420 nan 0.000 0.267 452 P C -0.862 176.236 177.300 -0.337 0.000 1.200 452 P CA -0.115 62.422 63.100 -0.939 0.000 0.772 452 P CB 0.399 30.912 31.700 -1.977 0.000 0.855 453 N N 2.375 121.008 118.700 -0.111 0.000 2.452 453 N HA 0.085 4.825 4.740 0.000 0.000 0.266 453 N C -0.564 175.054 175.510 0.180 0.000 1.175 453 N CA 0.083 53.169 53.050 0.060 0.000 0.945 453 N CB -0.262 38.247 38.487 0.036 0.000 1.063 453 N HN 0.256 nan 8.380 nan 0.000 0.472 454 I N 5.488 126.137 120.570 0.132 0.000 2.278 454 I HA 0.201 4.371 4.170 0.000 0.000 0.296 454 I C -1.708 174.223 176.117 -0.310 0.000 1.121 454 I CA -1.848 59.447 61.300 -0.008 0.000 1.267 454 I CB 0.376 38.519 38.000 0.238 0.000 1.447 454 I HN 0.436 nan 8.210 nan 0.000 0.509 455 P HA -0.104 nan 4.420 nan 0.000 0.267 455 P C 0.458 177.542 177.300 -0.361 0.000 1.175 455 P CA 0.436 63.131 63.100 -0.674 0.000 0.763 455 P CB 0.626 31.619 31.700 -1.178 0.000 0.795 456 N N 2.432 121.029 118.700 -0.172 0.000 2.106 456 N HA -0.165 4.575 4.740 0.000 0.000 0.188 456 N C 1.724 177.246 175.510 0.019 0.000 1.029 456 N CA 1.332 54.355 53.050 -0.045 0.000 0.848 456 N CB -0.248 38.223 38.487 -0.027 0.000 1.007 456 N HN 0.373 nan 8.380 nan 0.000 0.423 457 R N -0.832 119.677 120.500 0.015 0.000 2.170 457 R HA -0.139 4.201 4.340 0.000 0.000 0.242 457 R C 0.886 177.337 176.300 0.252 0.000 1.145 457 R CA 1.269 57.435 56.100 0.110 0.000 0.984 457 R CB -0.904 29.462 30.300 0.110 0.000 0.869 457 R HN 0.290 nan 8.270 nan 0.000 0.455 458 W N 1.554 122.867 121.300 0.022 0.000 2.662 458 W HA -0.025 4.635 4.660 0.000 0.000 0.249 458 W C 1.272 177.800 176.519 0.016 0.000 1.251 458 W CA 0.213 57.568 57.345 0.017 0.000 1.277 458 W CB -0.311 29.167 29.460 0.030 0.000 1.140 458 W HN 0.266 nan 8.180 nan 0.000 0.645 459 Q N -1.017 118.915 119.800 0.220 0.000 2.356 459 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 459 Q C 1.989 178.045 176.000 0.092 0.000 0.901 459 Q CA 0.358 56.240 55.803 0.132 0.000 0.938 459 Q CB -0.156 28.642 28.738 0.101 0.000 1.081 459 Q HN 0.134 nan 8.270 nan 0.000 0.517 460 S N 1.017 116.778 115.700 0.101 0.000 2.444 460 S HA -0.156 4.314 4.470 0.000 0.000 0.225 460 S C 1.419 176.042 174.600 0.039 0.000 1.042 460 S CA 1.528 59.768 58.200 0.066 0.000 1.132 460 S CB -0.423 62.820 63.200 0.072 0.000 1.099 460 S HN 0.679 nan 8.310 nan 0.000 0.417 461 C N 0.684 119.998 119.300 0.024 0.000 2.407 461 C HA 0.739 5.199 4.460 0.000 0.000 0.366 461 C C 1.647 176.632 174.990 -0.008 0.000 1.213 461 C CA -0.794 58.225 59.018 0.001 0.000 2.011 461 C CB 1.171 28.900 27.740 -0.018 0.000 2.306 461 C HN 0.585 nan 8.230 nan 0.000 0.527 462 E N 1.531 121.721 120.200 -0.015 0.000 2.033 462 E HA -0.141 4.209 4.350 0.000 0.000 0.199 462 E C 2.110 178.686 176.600 -0.041 0.000 1.011 462 E CA 2.650 59.039 56.400 -0.020 0.000 0.815 462 E CB -0.666 29.021 29.700 -0.021 0.000 0.755 462 E HN 0.868 nan 8.360 nan 0.000 0.451 463 A N 1.022 123.805 122.820 -0.063 0.000 1.859 463 A HA -0.235 4.085 4.320 0.000 0.000 0.218 463 A C 2.274 179.778 177.584 -0.134 0.000 1.209 463 A CA 1.997 53.973 52.037 -0.101 0.000 0.639 463 A CB -1.131 17.799 19.000 -0.117 0.000 0.835 463 A HN 0.415 nan 8.150 nan 0.000 0.450 464 L N -0.996 120.138 121.223 -0.149 0.000 2.129 464 L HA -0.191 4.149 4.340 0.000 0.000 0.212 464 L C 2.672 179.488 176.870 -0.092 0.000 1.087 464 L CA 2.147 56.860 54.840 -0.212 0.000 0.757 464 L CB -1.226 40.732 42.059 -0.168 0.000 0.896 464 L HN 0.454 nan 8.230 nan 0.000 0.434 465 R N -1.216 119.271 120.500 -0.022 0.000 2.057 465 R HA -0.091 4.249 4.340 0.000 0.000 0.229 465 R C 2.290 178.590 176.300 -0.001 0.000 1.136 465 R CA 1.010 57.125 56.100 0.025 0.000 0.952 465 R CB -0.391 29.927 30.300 0.030 0.000 0.848 465 R HN 0.103 nan 8.270 nan 0.000 0.430 466 V N 1.094 120.991 119.914 -0.028 0.000 2.250 466 V HA -0.376 3.744 4.120 0.000 0.000 0.250 466 V C 2.404 178.474 176.094 -0.040 0.000 1.060 466 V CA 1.826 64.107 62.300 -0.032 0.000 1.030 466 V CB -0.471 31.324 31.823 -0.046 0.000 0.643 466 V HN 0.335 nan 8.190 nan 0.000 0.445 467 M N -0.244 119.306 119.600 -0.083 0.000 2.065 467 M HA -0.177 4.303 4.480 0.000 0.000 0.259 467 M C 2.466 178.740 176.300 -0.044 0.000 1.069 467 M CA 2.432 57.676 55.300 -0.094 0.000 1.110 467 M CB -1.457 30.999 32.600 -0.239 0.000 1.328 467 M HN 0.445 nan 8.290 nan 0.000 0.405 468 A N 0.060 122.877 122.820 -0.006 0.000 1.940 468 A HA -0.233 4.087 4.320 0.000 0.000 0.219 468 A C 2.206 179.793 177.584 0.004 0.000 1.176 468 A CA 2.229 54.330 52.037 0.106 0.000 0.631 468 A CB -0.604 18.547 19.000 0.252 0.000 0.814 468 A HN 0.419 nan 8.150 nan 0.000 0.446 469 K N 0.411 120.808 120.400 -0.005 0.000 1.991 469 K HA -0.112 4.208 4.320 0.000 0.000 0.212 469 K C 1.641 178.181 176.600 -0.100 0.000 1.049 469 K CA 2.035 58.306 56.287 -0.026 0.000 0.932 469 K CB -0.643 31.852 32.500 -0.007 0.000 0.717 469 K HN 0.480 nan 8.250 nan 0.000 0.441 470 I N 0.517 121.031 120.570 -0.092 0.000 2.118 470 I HA -0.384 3.786 4.170 0.000 0.000 0.241 470 I C 2.494 178.418 176.117 -0.322 0.000 1.070 470 I CA 2.019 63.238 61.300 -0.136 0.000 1.327 470 I CB -0.401 37.597 38.000 -0.003 0.000 1.034 470 I HN 0.263 nan 8.210 nan 0.000 0.405 471 M N -0.047 119.318 119.600 -0.393 0.000 2.108 471 M HA -0.263 4.217 4.480 0.000 0.000 0.257 471 M C 2.459 178.036 176.300 -1.205 0.000 1.071 471 M CA 1.941 56.684 55.300 -0.928 0.000 1.093 471 M CB -0.604 31.472 32.600 -0.874 0.000 1.345 471 M HN 0.186 nan 8.290 nan 0.000 0.403 472 R N 0.345 120.479 120.500 -0.611 0.000 2.066 472 R HA -0.087 4.253 4.340 0.000 0.000 0.232 472 R C 1.570 177.543 176.300 -0.545 0.000 1.131 472 R CA 1.196 57.093 56.100 -0.337 0.000 0.955 472 R CB -0.438 29.817 30.300 -0.075 0.000 0.851 472 R HN 0.541 nan 8.270 nan 0.000 0.432 473 E N -0.127 119.724 120.200 -0.581 0.000 2.526 473 E HA -0.058 4.292 4.350 0.000 0.000 0.198 473 E C 0.991 177.168 176.600 -0.706 0.000 1.091 473 E CA 0.071 55.956 56.400 -0.858 0.000 0.880 473 E CB 0.097 29.596 29.700 -0.336 0.000 0.873 473 E HN 0.319 nan 8.360 nan 0.000 0.527 474 C N -0.654 118.302 119.300 -0.573 0.000 2.964 474 C HA 0.094 4.554 4.460 0.000 0.000 0.358 474 C C 1.347 176.349 174.990 0.021 0.000 1.289 474 C CA -0.565 58.266 59.018 -0.311 0.000 1.856 474 C CB -0.262 27.229 27.740 -0.415 0.000 2.488 474 C HN 0.614 nan 8.230 nan 0.000 0.604 475 W N 0.631 121.871 121.300 -0.100 0.000 3.256 475 W HA 0.303 4.963 4.660 0.000 0.000 0.269 475 W C 0.589 177.236 176.519 0.213 0.000 1.310 475 W CA -1.281 56.143 57.345 0.132 0.000 1.673 475 W CB -1.555 27.956 29.460 0.086 0.000 1.115 475 W HN 0.400 nan 8.180 nan 0.000 0.686 476 Y N 0.593 121.072 120.300 0.299 0.000 2.903 476 Y HA -0.031 4.519 4.550 0.000 0.000 0.338 476 Y C 1.864 177.847 175.900 0.138 0.000 1.265 476 Y CA 0.099 58.305 58.100 0.176 0.000 1.532 476 Y CB 0.598 39.124 38.460 0.109 0.000 1.293 476 Y HN -0.087 nan 8.280 nan 0.000 0.609 477 A N 2.942 125.911 122.820 0.248 0.000 1.930 477 A HA -0.181 4.139 4.320 0.000 0.000 0.217 477 A C 1.089 178.716 177.584 0.071 0.000 1.175 477 A CA 0.908 53.008 52.037 0.104 0.000 0.627 477 A CB -0.273 18.757 19.000 0.050 0.000 0.815 477 A HN 0.762 nan 8.150 nan 0.000 0.443 478 N N 0.422 119.175 118.700 0.089 0.000 2.406 478 N HA 0.214 4.954 4.740 0.000 0.000 0.251 478 N C 1.134 176.705 175.510 0.102 0.000 1.069 478 N CA 0.588 53.669 53.050 0.052 0.000 0.947 478 N CB 1.272 39.764 38.487 0.008 0.000 1.111 478 N HN 0.118 nan 8.380 nan 0.000 0.497 479 G N 3.329 112.163 108.800 0.058 0.000 2.446 479 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 479 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 479 G C 1.300 176.243 174.900 0.071 0.000 1.168 479 G CA 1.021 46.158 45.100 0.063 0.000 0.771 479 G HN 0.713 nan 8.290 nan 0.000 0.551 480 A N 0.667 123.512 122.820 0.041 0.000 2.186 480 A HA 0.306 4.626 4.320 0.000 0.000 0.219 480 A C 2.568 180.194 177.584 0.070 0.000 1.159 480 A CA 2.034 54.093 52.037 0.036 0.000 0.680 480 A CB -0.384 18.625 19.000 0.015 0.000 0.787 480 A HN 0.793 nan 8.150 nan 0.000 0.467 481 A N -0.504 122.388 122.820 0.120 0.000 2.081 481 A HA 0.185 4.505 4.320 0.000 0.000 0.214 481 A C 1.344 179.166 177.584 0.398 0.000 1.158 481 A CA -0.122 52.029 52.037 0.191 0.000 0.724 481 A CB -0.033 19.009 19.000 0.070 0.000 0.826 481 A HN 0.544 nan 8.150 nan 0.000 0.463 482 R N -0.466 120.214 120.500 0.300 0.000 2.738 482 R HA 0.436 4.776 4.340 0.000 0.000 0.268 482 R C -0.395 175.948 176.300 0.072 0.000 1.062 482 R CA -0.422 55.764 56.100 0.143 0.000 1.158 482 R CB 0.296 30.647 30.300 0.085 0.000 1.046 482 R HN 0.306 nan 8.270 nan 0.000 0.493 483 L N 0.573 121.791 121.223 -0.008 0.000 2.476 483 L HA 0.132 4.472 4.340 0.000 0.000 0.264 483 L C 0.967 177.844 176.870 0.012 0.000 1.224 483 L CA -0.003 54.836 54.840 -0.002 0.000 0.821 483 L CB 0.426 42.457 42.059 -0.046 0.000 1.101 483 L HN 0.757 nan 8.230 nan 0.000 0.488 484 T N -2.039 112.529 114.554 0.024 0.000 2.943 484 T HA 0.506 4.856 4.350 0.000 0.000 0.284 484 T C 0.874 175.596 174.700 0.037 0.000 1.015 484 T CA -0.284 61.843 62.100 0.046 0.000 1.042 484 T CB 1.730 70.630 68.868 0.052 0.000 1.055 484 T HN 0.612 nan 8.240 nan 0.000 0.500 485 A N 1.124 123.982 122.820 0.064 0.000 1.883 485 A HA 0.013 4.333 4.320 0.000 0.000 0.217 485 A C 2.231 179.828 177.584 0.021 0.000 1.186 485 A CA 1.418 53.464 52.037 0.015 0.000 0.624 485 A CB -1.157 17.823 19.000 -0.033 0.000 0.822 485 A HN 0.891 nan 8.150 nan 0.000 0.444 486 L N -1.247 119.999 121.223 0.038 0.000 2.083 486 L HA -0.210 4.130 4.340 0.000 0.000 0.209 486 L C 2.751 179.640 176.870 0.032 0.000 1.083 486 L CA 1.800 56.660 54.840 0.034 0.000 0.752 486 L CB -0.234 41.847 42.059 0.038 0.000 0.899 486 L HN 0.422 nan 8.230 nan 0.000 0.433 487 R N 0.621 121.139 120.500 0.030 0.000 2.070 487 R HA -0.172 4.169 4.340 0.000 0.000 0.232 487 R C 2.045 178.361 176.300 0.027 0.000 1.138 487 R CA 2.008 58.123 56.100 0.026 0.000 0.936 487 R CB -0.758 29.556 30.300 0.023 0.000 0.839 487 R HN 0.352 nan 8.270 nan 0.000 0.429 488 I N 0.890 121.476 120.570 0.026 0.000 2.208 488 I HA -0.305 3.865 4.170 0.000 0.000 0.245 488 I C 2.518 178.674 176.117 0.065 0.000 1.097 488 I CA 1.615 62.944 61.300 0.048 0.000 1.363 488 I CB -0.491 37.537 38.000 0.047 0.000 1.051 488 I HN 0.294 nan 8.210 nan 0.000 0.413 489 K N 1.722 122.155 120.400 0.055 0.000 2.063 489 K HA -0.263 4.057 4.320 0.000 0.000 0.208 489 K C 2.169 178.791 176.600 0.037 0.000 1.048 489 K CA 1.730 58.048 56.287 0.052 0.000 0.928 489 K CB -0.019 32.507 32.500 0.044 0.000 0.713 489 K HN 0.169 nan 8.250 nan 0.000 0.442 490 K N 0.070 120.489 120.400 0.032 0.000 1.984 490 K HA -0.130 4.190 4.320 0.000 0.000 0.209 490 K C 2.205 178.816 176.600 0.017 0.000 1.046 490 K CA 2.102 58.403 56.287 0.024 0.000 0.934 490 K CB -0.350 32.163 32.500 0.023 0.000 0.717 490 K HN 0.334 nan 8.250 nan 0.000 0.438 491 T N -0.311 114.254 114.554 0.019 0.000 2.833 491 T HA -0.129 4.221 4.350 0.000 0.000 0.269 491 T C 1.767 176.469 174.700 0.004 0.000 1.054 491 T CA 1.000 63.107 62.100 0.011 0.000 1.135 491 T CB -0.113 68.763 68.868 0.013 0.000 0.869 491 T HN 0.123 nan 8.240 nan 0.000 0.466 492 L N 1.100 122.329 121.223 0.011 0.000 2.240 492 L HA 0.306 4.646 4.340 0.000 0.000 0.211 492 L C 2.838 179.696 176.870 -0.020 0.000 1.106 492 L CA 1.319 56.153 54.840 -0.010 0.000 0.793 492 L CB -0.834 41.229 42.059 0.006 0.000 0.927 492 L HN 0.383 nan 8.230 nan 0.000 0.446 493 S N -1.562 114.136 115.700 -0.004 0.000 2.406 493 S HA -0.177 4.293 4.470 0.000 0.000 0.228 493 S C 1.920 176.514 174.600 -0.010 0.000 1.020 493 S CA 1.044 59.241 58.200 -0.005 0.000 0.965 493 S CB 0.018 63.222 63.200 0.008 0.000 0.798 493 S HN 0.486 nan 8.310 nan 0.000 0.488 494 Q N 1.085 120.880 119.800 -0.008 0.000 1.990 494 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 494 Q C 2.058 178.048 176.000 -0.018 0.000 0.980 494 Q CA 1.592 57.389 55.803 -0.009 0.000 0.832 494 Q CB -0.826 27.910 28.738 -0.004 0.000 0.897 494 Q HN 0.497 nan 8.270 nan 0.000 0.427 495 L N 0.210 121.419 121.223 -0.024 0.000 2.129 495 L HA -0.183 4.158 4.340 0.000 0.000 0.212 495 L C 2.220 179.066 176.870 -0.041 0.000 1.087 495 L CA 2.467 57.286 54.840 -0.035 0.000 0.757 495 L CB -1.201 40.829 42.059 -0.049 0.000 0.896 495 L HN 0.331 nan 8.230 nan 0.000 0.434 496 S N -1.319 114.356 115.700 -0.041 0.000 2.368 496 S HA -0.236 4.234 4.470 0.000 0.000 0.224 496 S C 1.969 176.550 174.600 -0.032 0.000 1.029 496 S CA 1.380 59.555 58.200 -0.042 0.000 0.988 496 S CB -0.274 62.901 63.200 -0.041 0.000 0.838 496 S HN 0.697 nan 8.310 nan 0.000 0.462 497 Q N 0.577 120.363 119.800 -0.024 0.000 2.133 497 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 497 Q C 1.600 177.589 176.000 -0.019 0.000 0.991 497 Q CA 1.707 57.499 55.803 -0.018 0.000 0.867 497 Q CB -0.247 28.484 28.738 -0.012 0.000 0.911 497 Q HN 0.821 nan 8.270 nan 0.000 0.417 498 Q N 0.406 120.194 119.800 -0.021 0.000 2.294 498 Q HA 0.202 4.542 4.340 0.000 0.000 0.256 498 Q C -0.684 175.301 176.000 -0.025 0.000 0.907 498 Q CA 0.152 55.943 55.803 -0.020 0.000 0.954 498 Q CB 0.429 29.156 28.738 -0.018 0.000 1.102 498 Q HN 0.042 nan 8.270 nan 0.000 0.429 499 E N -0.250 119.933 120.200 -0.028 0.000 2.413 499 E HA 0.607 4.957 4.350 0.000 0.000 0.277 499 E C -0.482 176.100 176.600 -0.030 0.000 0.958 499 E CA 0.278 56.659 56.400 -0.032 0.000 0.779 499 E CB 1.755 31.430 29.700 -0.041 0.000 1.278 499 E HN 0.376 nan 8.360 nan 0.000 0.456 500 G N 0.000 108.782 108.800 -0.030 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 -0.027 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925