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 2x7o_1_E DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.176 176.117 0.098 0.000 1.063 171 I CA 0.000 61.374 61.300 0.123 0.000 1.566 171 I CB 0.000 38.135 38.000 0.225 0.000 1.214 172 S N 3.073 118.822 115.700 0.081 0.000 2.600 172 S HA 0.464 4.934 4.470 0.000 0.000 0.265 172 S C -0.068 174.563 174.600 0.051 0.000 1.325 172 S CA -0.652 57.581 58.200 0.055 0.000 1.002 172 S CB 0.883 64.111 63.200 0.046 0.000 0.921 172 S HN 0.503 nan 8.310 nan 0.000 0.554 173 E N 0.333 120.548 120.200 0.026 0.000 2.384 173 E HA 0.460 4.810 4.350 0.000 0.000 0.266 173 E C 1.280 177.889 176.600 0.016 0.000 1.012 173 E CA 0.972 57.376 56.400 0.008 0.000 0.901 173 E CB 0.088 29.785 29.700 -0.004 0.000 0.967 173 E HN 1.038 nan 8.360 nan 0.000 0.435 174 G N 2.462 111.266 108.800 0.007 0.000 2.195 174 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 174 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 174 G C 0.374 175.303 174.900 0.047 0.000 0.984 174 G CA 0.175 45.285 45.100 0.016 0.000 0.633 174 G HN 0.545 nan 8.290 nan 0.000 0.525 175 T N 2.470 117.075 114.554 0.085 0.000 2.870 175 T HA 0.512 4.862 4.350 0.000 0.000 0.300 175 T C 0.726 175.575 174.700 0.249 0.000 0.989 175 T CA 0.798 62.992 62.100 0.157 0.000 1.139 175 T CB 1.365 70.349 68.868 0.194 0.000 0.920 175 T HN 0.902 nan 8.240 nan 0.000 0.537 176 T N 0.732 115.432 114.554 0.243 0.000 2.950 176 T HA 0.485 4.835 4.350 0.000 0.000 0.288 176 T C 1.184 176.069 174.700 0.309 0.000 1.035 176 T CA -1.052 61.239 62.100 0.319 0.000 1.028 176 T CB 1.271 70.238 68.868 0.165 0.000 1.109 176 T HN 0.265 nan 8.240 nan 0.000 0.514 177 L N 0.723 122.139 121.223 0.322 0.000 2.083 177 L HA 0.094 4.434 4.340 0.000 0.000 0.209 177 L C 2.634 179.524 176.870 0.033 0.000 1.083 177 L CA 1.797 56.679 54.840 0.069 0.000 0.752 177 L CB -0.575 41.553 42.059 0.115 0.000 0.899 177 L HN 0.797 nan 8.230 nan 0.000 0.433 178 K N -0.726 119.719 120.400 0.074 0.000 2.147 178 K HA -0.162 4.158 4.320 0.000 0.000 0.205 178 K C 1.656 178.294 176.600 0.063 0.000 1.049 178 K CA 1.533 57.854 56.287 0.057 0.000 0.936 178 K CB -0.037 32.494 32.500 0.052 0.000 0.722 178 K HN 0.410 nan 8.250 nan 0.000 0.446 179 D N 0.416 120.857 120.400 0.068 0.000 2.149 179 D HA -0.103 4.537 4.640 0.000 0.000 0.201 179 D C 1.820 178.180 176.300 0.101 0.000 0.972 179 D CA 0.851 54.897 54.000 0.077 0.000 0.835 179 D CB 0.044 40.885 40.800 0.068 0.000 0.966 179 D HN 0.173 nan 8.370 nan 0.000 0.476 180 L N 0.494 121.744 121.223 0.045 0.000 2.141 180 L HA -0.088 4.252 4.340 0.000 0.000 0.209 180 L C 2.409 179.281 176.870 0.003 0.000 1.094 180 L CA 0.509 55.345 54.840 -0.008 0.000 0.763 180 L CB -0.175 41.805 42.059 -0.133 0.000 0.908 180 L HN -0.023 nan 8.230 nan 0.000 0.437 181 I N -1.567 119.017 120.570 0.022 0.000 2.226 181 I HA -0.340 3.830 4.170 0.000 0.000 0.245 181 I C 2.443 178.604 176.117 0.072 0.000 1.100 181 I CA 1.424 62.743 61.300 0.031 0.000 1.374 181 I CB -0.324 37.697 38.000 0.035 0.000 1.057 181 I HN 0.172 nan 8.210 nan 0.000 0.413 182 Y N 1.597 121.894 120.300 -0.006 0.000 2.242 182 Y HA -0.268 4.282 4.550 0.000 0.000 0.291 182 Y C 2.206 178.108 175.900 0.003 0.000 1.137 182 Y CA 1.584 59.685 58.100 0.002 0.000 1.181 182 Y CB -0.204 38.259 38.460 0.006 0.000 0.989 182 Y HN 0.186 nan 8.280 nan 0.000 0.527 183 D N 0.117 120.572 120.400 0.092 0.000 2.178 183 D HA -0.181 4.459 4.640 0.000 0.000 0.201 183 D C 2.041 178.316 176.300 -0.042 0.000 0.980 183 D CA 1.968 55.983 54.000 0.025 0.000 0.842 183 D CB -0.149 40.685 40.800 0.058 0.000 0.948 183 D HN 0.635 nan 8.370 nan 0.000 0.472 184 M N -1.464 118.112 119.600 -0.040 0.000 2.545 184 M HA 0.106 4.586 4.480 0.000 0.000 0.264 184 M C 1.883 178.153 176.300 -0.050 0.000 1.155 184 M CA 0.686 55.967 55.300 -0.032 0.000 1.162 184 M CB -0.112 32.484 32.600 -0.006 0.000 1.330 184 M HN -0.328 nan 8.290 nan 0.000 0.479 185 T N 1.272 115.779 114.554 -0.078 0.000 2.770 185 T HA -0.064 4.286 4.350 0.000 0.000 0.263 185 T C 1.911 176.527 174.700 -0.140 0.000 1.039 185 T CA 2.128 64.178 62.100 -0.083 0.000 1.142 185 T CB -0.525 68.305 68.868 -0.064 0.000 0.868 185 T HN 0.670 nan 8.240 nan 0.000 0.435 186 T N -0.200 114.187 114.554 -0.279 0.000 3.169 186 T HA 0.244 4.594 4.350 0.000 0.000 0.250 186 T C 0.951 175.534 174.700 -0.195 0.000 1.111 186 T CA -0.224 61.690 62.100 -0.310 0.000 1.010 186 T CB -0.120 68.371 68.868 -0.629 0.000 0.984 186 T HN 0.161 nan 8.240 nan 0.000 0.537 187 S N -0.048 115.572 115.700 -0.133 0.000 2.608 187 S HA 0.492 4.962 4.470 0.000 0.000 0.261 187 S C 1.896 176.468 174.600 -0.047 0.000 1.314 187 S CA -0.024 58.132 58.200 -0.074 0.000 0.992 187 S CB 0.416 63.587 63.200 -0.048 0.000 0.935 187 S HN 0.446 nan 8.310 nan 0.000 0.564 188 G N 1.213 109.996 108.800 -0.028 0.000 2.446 188 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 188 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 188 G C 0.412 175.304 174.900 -0.013 0.000 1.168 188 G CA 0.995 46.085 45.100 -0.017 0.000 0.771 188 G HN 1.003 nan 8.290 nan 0.000 0.551 189 S N -0.396 115.298 115.700 -0.010 0.000 2.437 189 S HA 0.543 5.013 4.470 0.000 0.000 0.305 189 S C 0.870 175.469 174.600 -0.002 0.000 1.109 189 S CA -0.032 58.165 58.200 -0.005 0.000 1.099 189 S CB 1.884 65.083 63.200 -0.002 0.000 1.004 189 S HN 0.348 nan 8.310 nan 0.000 0.475 190 G N 1.987 110.790 108.800 0.005 0.000 3.094 190 G HA2 0.181 4.141 3.960 0.000 0.000 0.208 190 G HA3 0.181 4.141 3.960 0.000 0.000 0.208 190 G C 0.607 175.523 174.900 0.027 0.000 1.189 190 G CA 0.095 45.204 45.100 0.015 0.000 0.856 190 G HN 0.906 nan 8.290 nan 0.000 0.510 191 S N -0.736 114.977 115.700 0.022 0.000 2.661 191 S HA 0.658 5.128 4.470 0.000 0.000 0.265 191 S C 0.954 175.586 174.600 0.053 0.000 1.225 191 S CA -0.205 58.014 58.200 0.032 0.000 0.986 191 S CB 1.146 64.356 63.200 0.017 0.000 1.008 191 S HN 0.323 nan 8.310 nan 0.000 0.565 192 G N -0.647 108.203 108.800 0.084 0.000 2.653 192 G HA2 0.439 4.399 3.960 0.000 0.000 0.265 192 G HA3 0.439 4.399 3.960 0.000 0.000 0.265 192 G C -0.225 174.716 174.900 0.069 0.000 1.237 192 G CA -1.023 44.151 45.100 0.123 0.000 0.946 192 G HN 0.718 nan 8.290 nan 0.000 0.522 193 L N 0.975 122.227 121.223 0.048 0.000 2.483 193 L HA 0.173 4.513 4.340 0.000 0.000 0.275 193 L C -1.636 175.249 176.870 0.024 0.000 1.220 193 L CA -1.147 53.699 54.840 0.010 0.000 0.833 193 L CB 0.469 42.504 42.059 -0.041 0.000 1.102 193 L HN 0.285 nan 8.230 nan 0.000 0.490 194 P HA 0.009 nan 4.420 nan 0.000 0.268 194 P C 0.656 177.975 177.300 0.032 0.000 1.208 194 P CA -0.134 62.981 63.100 0.026 0.000 0.777 194 P CB 0.493 32.206 31.700 0.020 0.000 0.875 195 L N 1.572 122.821 121.223 0.043 0.000 2.081 195 L HA -0.220 4.120 4.340 0.000 0.000 0.212 195 L C 2.239 179.137 176.870 0.046 0.000 1.080 195 L CA 1.471 56.343 54.840 0.054 0.000 0.754 195 L CB -0.657 41.437 42.059 0.058 0.000 0.893 195 L HN 0.393 nan 8.230 nan 0.000 0.433 196 L N -1.223 120.022 121.223 0.036 0.000 2.109 196 L HA -0.122 4.218 4.340 0.000 0.000 0.207 196 L C 2.280 179.167 176.870 0.029 0.000 1.086 196 L CA 1.000 55.859 54.840 0.032 0.000 0.760 196 L CB -0.025 42.050 42.059 0.028 0.000 0.910 196 L HN -0.057 nan 8.230 nan 0.000 0.437 197 V N -0.838 119.089 119.914 0.021 0.000 2.358 197 V HA -0.280 3.840 4.120 0.000 0.000 0.246 197 V C 2.403 178.490 176.094 -0.013 0.000 1.047 197 V CA 1.746 64.051 62.300 0.009 0.000 1.035 197 V CB -0.679 31.142 31.823 -0.005 0.000 0.658 197 V HN 0.497 nan 8.190 nan 0.000 0.452 198 Q N -0.292 119.503 119.800 -0.009 0.000 2.124 198 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 198 Q C 2.502 178.510 176.000 0.012 0.000 0.977 198 Q CA 1.717 57.510 55.803 -0.017 0.000 0.850 198 Q CB -0.217 28.537 28.738 0.026 0.000 0.901 198 Q HN 0.516 nan 8.270 nan 0.000 0.429 199 R N -0.200 120.319 120.500 0.031 0.000 2.092 199 R HA -0.096 4.244 4.340 0.000 0.000 0.231 199 R C 2.021 178.333 176.300 0.020 0.000 1.119 199 R CA 1.619 57.736 56.100 0.028 0.000 0.970 199 R CB 0.062 30.379 30.300 0.029 0.000 0.864 199 R HN 0.209 nan 8.270 nan 0.000 0.440 200 T N 0.813 115.391 114.554 0.040 0.000 2.812 200 T HA -0.064 4.286 4.350 0.000 0.000 0.264 200 T C 1.815 176.606 174.700 0.152 0.000 1.042 200 T CA 1.273 63.422 62.100 0.082 0.000 1.140 200 T CB -0.117 68.809 68.868 0.096 0.000 0.870 200 T HN 0.144 nan 8.240 nan 0.000 0.445 201 I N 1.784 122.412 120.570 0.096 0.000 2.127 201 I HA -0.203 3.967 4.170 0.000 0.000 0.241 201 I C 2.978 179.195 176.117 0.166 0.000 1.075 201 I CA 1.357 62.687 61.300 0.051 0.000 1.334 201 I CB -0.552 37.239 38.000 -0.349 0.000 1.040 201 I HN 0.188 nan 8.210 nan 0.000 0.405 202 A N 0.582 123.456 122.820 0.090 0.000 1.978 202 A HA -0.186 4.134 4.320 0.000 0.000 0.220 202 A C 2.262 179.815 177.584 -0.052 0.000 1.170 202 A CA 1.566 53.673 52.037 0.117 0.000 0.636 202 A CB -0.573 18.474 19.000 0.078 0.000 0.810 202 A HN 0.382 nan 8.150 nan 0.000 0.448 203 R N -1.032 119.435 120.500 -0.055 0.000 2.320 203 R HA 0.104 4.444 4.340 0.000 0.000 0.211 203 R C 0.635 176.939 176.300 0.007 0.000 0.931 203 R CA 0.945 56.980 56.100 -0.109 0.000 1.071 203 R CB 0.091 30.328 30.300 -0.104 0.000 1.025 203 R HN 0.458 nan 8.270 nan 0.000 0.495 204 T N -0.334 114.304 114.554 0.141 0.000 2.975 204 T HA 0.277 4.627 4.350 0.000 0.000 0.257 204 T C 0.573 175.374 174.700 0.168 0.000 1.003 204 T CA -0.218 61.964 62.100 0.138 0.000 0.932 204 T CB 0.515 69.497 68.868 0.191 0.000 1.087 204 T HN -0.015 nan 8.240 nan 0.000 0.512 205 I N 2.880 123.647 120.570 0.329 0.000 2.517 205 I HA 0.089 4.259 4.170 0.000 0.000 0.285 205 I C -0.197 176.060 176.117 0.234 0.000 1.106 205 I CA -0.172 61.334 61.300 0.343 0.000 1.402 205 I CB 0.794 39.056 38.000 0.437 0.000 1.399 205 I HN -0.088 nan 8.210 nan 0.000 0.535 206 V N 8.239 128.241 119.914 0.146 0.000 2.368 206 V HA 0.194 4.314 4.120 0.000 0.000 0.266 206 V C 0.335 176.504 176.094 0.125 0.000 1.045 206 V CA -0.576 61.787 62.300 0.105 0.000 0.899 206 V CB 0.675 32.525 31.823 0.044 0.000 1.006 206 V HN 0.445 nan 8.190 nan 0.000 0.470 207 L N 5.344 126.656 121.223 0.149 0.000 2.410 207 L HA 0.182 4.522 4.340 0.000 0.000 0.273 207 L C 1.325 178.321 176.870 0.209 0.000 1.144 207 L CA 0.131 55.081 54.840 0.184 0.000 0.863 207 L CB 0.633 42.764 42.059 0.119 0.000 1.140 207 L HN 0.669 nan 8.230 nan 0.000 0.463 208 Q N 2.983 122.902 119.800 0.198 0.000 2.252 208 Q HA 0.135 4.475 4.340 0.000 0.000 0.195 208 Q C -0.058 176.014 176.000 0.119 0.000 0.974 208 Q CA 0.777 56.650 55.803 0.116 0.000 0.846 208 Q CB 0.481 29.227 28.738 0.015 0.000 0.943 208 Q HN 0.811 nan 8.270 nan 0.000 0.516 209 E N -0.828 119.387 120.200 0.026 0.000 2.407 209 E HA 0.402 4.752 4.350 0.000 0.000 0.279 209 E C -1.300 174.868 176.600 -0.720 0.000 1.012 209 E CA -0.535 55.694 56.400 -0.286 0.000 0.800 209 E CB 1.292 30.872 29.700 -0.200 0.000 1.276 209 E HN -0.124 nan 8.360 nan 0.000 0.452 210 S N 1.380 116.285 115.700 -1.326 0.000 2.455 210 S HA 0.151 4.621 4.470 0.000 0.000 0.278 210 S C 0.400 174.647 174.600 -0.588 0.000 1.216 210 S CA -0.408 56.919 58.200 -1.454 0.000 1.055 210 S CB 0.147 62.542 63.200 -1.341 0.000 0.939 210 S HN 0.571 nan 8.310 nan 0.000 0.494 211 I N 5.235 125.587 120.570 -0.363 0.000 2.703 211 I HA 0.389 4.559 4.170 0.000 0.000 0.259 211 I C 1.037 177.110 176.117 -0.074 0.000 1.151 211 I CA 1.010 62.233 61.300 -0.129 0.000 1.470 211 I CB 0.123 38.132 38.000 0.014 0.000 1.112 211 I HN 0.797 nan 8.210 nan 0.000 0.437 212 G N -0.542 108.207 108.800 -0.086 0.000 2.430 212 G HA2 0.352 4.312 3.960 0.000 0.000 0.300 212 G HA3 0.352 4.312 3.960 0.000 0.000 0.300 212 G C -1.667 173.220 174.900 -0.021 0.000 1.330 212 G CA -0.708 44.373 45.100 -0.031 0.000 0.813 212 G HN -0.074 nan 8.290 nan 0.000 0.487 213 K N -0.762 119.637 120.400 -0.002 0.000 2.546 213 K HA 0.645 4.965 4.320 0.000 0.000 0.264 213 K C -0.065 176.531 176.600 -0.006 0.000 0.937 213 K CA -0.182 56.105 56.287 0.000 0.000 0.833 213 K CB 2.192 34.695 32.500 0.005 0.000 1.378 213 K HN 0.964 nan 8.250 nan 0.000 0.432 214 G N 1.349 110.140 108.800 -0.014 0.000 3.234 214 G HA2 0.228 4.188 3.960 0.000 0.000 0.159 214 G HA3 0.228 4.188 3.960 0.000 0.000 0.159 214 G C 0.336 175.189 174.900 -0.078 0.000 1.175 214 G CA -0.436 44.645 45.100 -0.032 0.000 0.900 214 G HN 0.674 nan 8.290 nan 0.000 0.621 215 R N -1.328 119.077 120.500 -0.159 0.000 2.161 215 R HA 0.294 4.634 4.340 0.000 0.000 0.213 215 R C -0.257 175.756 176.300 -0.478 0.000 1.055 215 R CA 0.606 56.477 56.100 -0.382 0.000 0.996 215 R CB -0.080 29.871 30.300 -0.582 0.000 0.901 215 R HN 0.228 nan 8.270 nan 0.000 0.456 216 F N 1.293 121.300 119.950 0.094 0.000 2.507 216 F HA 0.550 5.077 4.527 -0.000 0.000 0.328 216 F C 0.788 176.534 175.800 -0.090 0.000 1.136 216 F CA -0.259 57.822 58.000 0.134 0.000 0.930 216 F CB 2.258 41.467 39.000 0.349 0.000 1.166 216 F HN 0.357 nan 8.300 nan 0.000 0.436 217 G N 2.598 111.431 108.800 0.054 0.000 2.698 217 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 217 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 217 G C -1.070 173.760 174.900 -0.118 0.000 1.352 217 G CA -0.487 44.490 45.100 -0.206 0.000 0.879 217 G HN 0.823 nan 8.290 nan 0.000 0.567 218 E N -1.482 118.655 120.200 -0.103 0.000 2.275 218 E HA 0.529 4.880 4.350 0.000 0.000 0.270 218 E C -0.398 176.249 176.600 0.079 0.000 0.882 218 E CA -0.891 55.531 56.400 0.036 0.000 0.758 218 E CB 1.935 31.738 29.700 0.172 0.000 1.195 218 E HN 0.616 nan 8.360 nan 0.000 0.419 219 V N 3.995 123.950 119.914 0.069 0.000 2.461 219 V HA 0.329 4.449 4.120 0.000 0.000 0.275 219 V C -0.674 175.493 176.094 0.123 0.000 1.047 219 V CA -0.318 62.033 62.300 0.085 0.000 0.955 219 V CB 0.196 32.053 31.823 0.056 0.000 0.988 219 V HN 0.596 nan 8.190 nan 0.000 0.471 220 W N 3.255 124.492 121.300 -0.104 0.000 2.761 220 W HA 0.606 5.266 4.660 0.000 0.000 0.340 220 W C 0.231 176.696 176.519 -0.091 0.000 1.072 220 W CA -0.863 56.421 57.345 -0.102 0.000 1.215 220 W CB 1.562 30.921 29.460 -0.168 0.000 1.420 220 W HN 0.379 nan 8.180 nan 0.000 0.519 221 R N 1.985 122.534 120.500 0.081 0.000 2.216 221 R HA 0.571 4.911 4.340 0.000 0.000 0.332 221 R C 0.238 176.536 176.300 -0.003 0.000 1.056 221 R CA -0.035 56.030 56.100 -0.059 0.000 0.901 221 R CB 0.036 30.218 30.300 -0.197 0.000 1.039 221 R HN 0.711 nan 8.270 nan 0.000 0.456 222 G N 2.688 111.471 108.800 -0.029 0.000 2.568 222 G HA2 0.425 4.385 3.960 0.000 0.000 0.313 222 G HA3 0.425 4.385 3.960 0.000 0.000 0.313 222 G C -1.218 173.685 174.900 0.006 0.000 1.227 222 G CA -0.629 44.492 45.100 0.036 0.000 0.979 222 G HN 0.471 nan 8.290 nan 0.000 0.486 223 K N 0.041 120.482 120.400 0.069 0.000 2.613 223 K HA 0.164 4.484 4.320 0.000 0.000 0.248 223 K C -1.986 174.697 176.600 0.137 0.000 0.959 223 K CA -0.452 55.876 56.287 0.069 0.000 0.855 223 K CB 2.407 34.915 32.500 0.013 0.000 1.143 223 K HN 0.515 nan 8.250 nan 0.000 0.437 224 W N 4.566 125.869 121.300 0.005 0.000 2.283 224 W HA 0.227 4.887 4.660 0.000 0.000 0.317 224 W C 0.080 176.602 176.519 0.006 0.000 1.042 224 W CA -0.163 57.191 57.345 0.014 0.000 1.348 224 W CB 0.591 30.061 29.460 0.018 0.000 1.216 224 W HN 0.640 nan 8.180 nan 0.000 0.404 225 R N 4.639 124.879 120.500 -0.434 0.000 3.422 225 R HA -0.243 4.097 4.340 0.000 0.000 0.267 225 R C 1.035 177.264 176.300 -0.119 0.000 1.074 225 R CA 1.086 56.951 56.100 -0.392 0.000 0.718 225 R CB -1.733 28.180 30.300 -0.644 0.000 1.157 225 R HN 1.201 nan 8.270 nan 0.000 0.440 226 G N -0.584 108.178 108.800 -0.064 0.000 2.454 226 G HA2 -0.352 3.608 3.960 0.000 0.000 0.225 226 G HA3 -0.352 3.608 3.960 0.000 0.000 0.225 226 G C 0.047 174.960 174.900 0.021 0.000 1.138 226 G CA 0.350 45.439 45.100 -0.019 0.000 0.667 226 G HN 0.466 nan 8.290 nan 0.000 0.512 227 E N 1.989 122.230 120.200 0.068 0.000 2.384 227 E HA 0.428 4.778 4.350 0.000 0.000 0.266 227 E C 0.209 176.854 176.600 0.076 0.000 1.012 227 E CA -0.049 56.405 56.400 0.089 0.000 0.901 227 E CB 0.662 30.446 29.700 0.140 0.000 0.967 227 E HN 0.543 nan 8.360 nan 0.000 0.435 228 E N 1.403 121.624 120.200 0.034 0.000 2.360 228 E HA 0.208 4.558 4.350 0.000 0.000 0.269 228 E C -0.841 175.759 176.600 -0.000 0.000 1.022 228 E CA -0.049 56.321 56.400 -0.051 0.000 0.887 228 E CB 1.354 30.992 29.700 -0.102 0.000 0.990 228 E HN 0.074 nan 8.360 nan 0.000 0.426 229 V N 1.468 121.349 119.914 -0.055 0.000 3.114 229 V HA 0.630 4.750 4.120 0.000 0.000 0.308 229 V C -1.458 174.642 176.094 0.011 0.000 1.168 229 V CA -0.578 61.734 62.300 0.020 0.000 1.015 229 V CB 2.206 34.061 31.823 0.054 0.000 1.050 229 V HN 0.748 nan 8.190 nan 0.000 0.433 230 A N 3.994 126.856 122.820 0.071 0.000 2.292 230 A HA 0.840 5.160 4.320 0.000 0.000 0.319 230 A C -1.131 176.478 177.584 0.041 0.000 1.206 230 A CA -0.436 51.659 52.037 0.097 0.000 0.835 230 A CB 1.378 20.465 19.000 0.144 0.000 1.164 230 A HN 0.909 nan 8.150 nan 0.000 0.505 231 V N 2.871 122.797 119.914 0.020 0.000 2.531 231 V HA 0.383 4.503 4.120 0.000 0.000 0.301 231 V C -0.078 175.968 176.094 -0.080 0.000 1.034 231 V CA -0.636 61.621 62.300 -0.071 0.000 0.865 231 V CB 1.844 33.517 31.823 -0.248 0.000 0.995 231 V HN 0.899 nan 8.190 nan 0.000 0.424 232 K N 5.163 125.538 120.400 -0.042 0.000 2.334 232 K HA 0.580 4.900 4.320 0.000 0.000 0.265 232 K C -0.922 175.607 176.600 -0.119 0.000 1.039 232 K CA -0.488 55.762 56.287 -0.062 0.000 0.920 232 K CB 0.741 33.262 32.500 0.036 0.000 1.160 232 K HN 0.616 nan 8.250 nan 0.000 0.451 233 I N 5.523 125.937 120.570 -0.259 0.000 2.301 233 I HA 0.179 4.349 4.170 0.000 0.000 0.292 233 I C -0.389 175.678 176.117 -0.084 0.000 1.046 233 I CA -0.438 60.720 61.300 -0.237 0.000 1.282 233 I CB 0.231 37.971 38.000 -0.432 0.000 1.409 233 I HN 0.382 nan 8.210 nan 0.000 0.484 234 F N 3.785 123.798 119.950 0.104 0.000 2.379 234 F HA 0.330 4.857 4.527 -0.000 0.000 0.332 234 F C 1.118 176.964 175.800 0.077 0.000 1.096 234 F CA -0.063 58.020 58.000 0.138 0.000 1.105 234 F CB 1.143 40.267 39.000 0.207 0.000 1.189 234 F HN 0.351 nan 8.300 nan 0.000 0.515 235 S N 0.358 116.218 115.700 0.266 0.000 2.614 235 S HA 0.060 4.530 4.470 0.000 0.000 0.265 235 S C 1.199 175.864 174.600 0.108 0.000 1.303 235 S CA -0.207 58.085 58.200 0.153 0.000 1.000 235 S CB 1.248 64.525 63.200 0.129 0.000 0.935 235 S HN 0.770 nan 8.310 nan 0.000 0.551 236 S N 1.932 117.648 115.700 0.027 0.000 2.399 236 S HA -0.136 4.334 4.470 0.000 0.000 0.231 236 S C 1.586 176.177 174.600 -0.015 0.000 1.022 236 S CA 0.761 58.945 58.200 -0.027 0.000 0.983 236 S CB -0.264 62.885 63.200 -0.084 0.000 0.803 236 S HN 0.625 nan 8.310 nan 0.000 0.480 237 R N 2.005 122.510 120.500 0.008 0.000 2.090 237 R HA 0.003 4.343 4.340 0.000 0.000 0.228 237 R C 1.323 177.658 176.300 0.059 0.000 1.110 237 R CA 1.424 57.537 56.100 0.023 0.000 0.973 237 R CB -0.238 30.080 30.300 0.030 0.000 0.869 237 R HN 0.778 nan 8.270 nan 0.000 0.440 238 E N 1.590 121.859 120.200 0.116 0.000 2.368 238 E HA -0.025 4.325 4.350 0.000 0.000 0.283 238 E C 0.201 176.861 176.600 0.099 0.000 1.476 238 E CA -0.066 56.416 56.400 0.136 0.000 1.786 238 E CB 0.185 30.057 29.700 0.286 0.000 1.518 238 E HN 0.489 nan 8.360 nan 0.000 0.456 239 E N 0.792 121.024 120.200 0.054 0.000 2.208 239 E HA -0.205 4.145 4.350 0.000 0.000 0.193 239 E C 1.978 178.648 176.600 0.116 0.000 0.988 239 E CA 0.255 56.698 56.400 0.071 0.000 0.828 239 E CB -0.034 29.681 29.700 0.024 0.000 0.763 239 E HN 0.121 nan 8.360 nan 0.000 0.478 240 R N 1.254 121.772 120.500 0.030 0.000 2.075 240 R HA -0.011 4.329 4.340 0.000 0.000 0.232 240 R C 2.164 178.427 176.300 -0.062 0.000 1.126 240 R CA 1.876 57.984 56.100 0.015 0.000 0.963 240 R CB -0.374 29.910 30.300 -0.027 0.000 0.858 240 R HN 0.126 nan 8.270 nan 0.000 0.435 241 S N -0.812 114.755 115.700 -0.221 0.000 2.402 241 S HA -0.127 4.343 4.470 0.000 0.000 0.229 241 S C 1.305 175.685 174.600 -0.366 0.000 1.021 241 S CA 1.040 59.029 58.200 -0.351 0.000 0.974 241 S CB -0.393 62.430 63.200 -0.628 0.000 0.800 241 S HN 0.553 nan 8.310 nan 0.000 0.484 242 W N 1.509 122.384 121.300 -0.708 0.000 2.407 242 W HA -0.057 4.603 4.660 0.000 0.000 0.305 242 W C 1.832 178.156 176.519 -0.324 0.000 1.196 242 W CA 0.853 57.647 57.345 -0.920 0.000 1.311 242 W CB -0.592 28.417 29.460 -0.752 0.000 1.135 242 W HN 0.248 nan 8.180 nan 0.000 0.514 243 F N 1.619 121.438 119.950 -0.218 0.000 2.134 243 F HA -0.094 4.433 4.527 0.000 0.000 0.299 243 F C 2.476 178.078 175.800 -0.330 0.000 1.097 243 F CA 2.148 59.949 58.000 -0.332 0.000 1.264 243 F CB -0.663 38.316 39.000 -0.034 0.000 1.001 243 F HN -0.262 nan 8.300 nan 0.000 0.479 244 R N 0.224 120.549 120.500 -0.291 0.000 2.091 244 R HA -0.199 4.141 4.340 0.000 0.000 0.238 244 R C 2.270 178.340 176.300 -0.384 0.000 1.136 244 R CA 1.912 57.813 56.100 -0.331 0.000 0.959 244 R CB -0.607 29.596 30.300 -0.161 0.000 0.856 244 R HN 0.442 nan 8.270 nan 0.000 0.437 245 E N -0.083 119.922 120.200 -0.325 0.000 2.072 245 E HA -0.113 4.237 4.350 0.000 0.000 0.190 245 E C 1.923 178.348 176.600 -0.291 0.000 0.982 245 E CA 0.931 57.205 56.400 -0.210 0.000 0.803 245 E CB 0.023 29.724 29.700 0.002 0.000 0.755 245 E HN 0.334 nan 8.360 nan 0.000 0.453 246 A N 0.825 123.325 122.820 -0.532 0.000 1.933 246 A HA -0.215 4.105 4.320 0.000 0.000 0.218 246 A C 1.992 179.211 177.584 -0.607 0.000 1.175 246 A CA 1.702 53.362 52.037 -0.628 0.000 0.628 246 A CB -0.388 18.083 19.000 -0.882 0.000 0.814 246 A HN 0.167 nan 8.150 nan 0.000 0.444 247 E N 0.012 119.781 120.200 -0.718 0.000 2.107 247 E HA -0.058 4.292 4.350 0.000 0.000 0.191 247 E C 1.682 178.017 176.600 -0.441 0.000 0.982 247 E CA 1.064 57.081 56.400 -0.637 0.000 0.809 247 E CB -0.296 28.863 29.700 -0.902 0.000 0.756 247 E HN 0.640 nan 8.360 nan 0.000 0.459 248 I N -0.594 119.714 120.570 -0.438 0.000 2.286 248 I HA -0.232 3.938 4.170 0.000 0.000 0.245 248 I C 1.546 177.419 176.117 -0.408 0.000 1.104 248 I CA 0.945 62.011 61.300 -0.389 0.000 1.397 248 I CB -0.162 37.597 38.000 -0.402 0.000 1.072 248 I HN 0.178 nan 8.210 nan 0.000 0.417 249 Y N 0.471 120.487 120.300 -0.474 0.000 2.439 249 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 249 Y C 2.471 178.048 175.900 -0.539 0.000 1.130 249 Y CA 0.767 58.511 58.100 -0.594 0.000 1.254 249 Y CB 0.073 37.855 38.460 -1.130 0.000 1.000 249 Y HN 0.225 nan 8.280 nan 0.000 0.554 250 Q N -0.524 119.071 119.800 -0.341 0.000 1.957 250 Q HA -0.008 4.332 4.340 0.000 0.000 0.251 250 Q C 1.085 177.019 176.000 -0.110 0.000 0.973 250 Q CA 0.874 56.570 55.803 -0.179 0.000 0.862 250 Q CB -0.284 28.363 28.738 -0.151 0.000 0.962 250 Q HN 0.206 nan 8.270 nan 0.000 0.473 251 T N -0.374 114.106 114.554 -0.123 0.000 4.647 251 T HA 0.196 4.546 4.350 0.000 0.000 0.224 251 T C 0.514 175.153 174.700 -0.101 0.000 0.928 251 T CA -0.140 61.906 62.100 -0.091 0.000 0.969 251 T CB -0.226 68.595 68.868 -0.078 0.000 1.425 251 T HN 0.059 nan 8.240 nan 0.000 1.045 252 V N 0.793 120.655 119.914 -0.087 0.000 3.177 252 V HA 0.403 4.523 4.120 0.000 0.000 0.220 252 V C 0.498 176.566 176.094 -0.043 0.000 1.395 252 V CA 0.042 62.293 62.300 -0.082 0.000 1.317 252 V CB 0.324 32.079 31.823 -0.113 0.000 1.148 252 V HN 0.834 nan 8.190 nan 0.000 0.499 253 M N 1.707 121.298 119.600 -0.015 0.000 3.782 253 M HA -0.120 4.360 4.480 0.000 0.000 0.163 253 M C -0.594 175.748 176.300 0.070 0.000 1.472 253 M CA 0.580 55.894 55.300 0.024 0.000 1.012 253 M CB -0.800 31.808 32.600 0.013 0.000 1.326 253 M HN 0.493 nan 8.290 nan 0.000 0.424 254 L N 0.811 122.098 121.223 0.106 0.000 3.333 254 L HA 0.514 4.854 4.340 0.000 0.000 0.299 254 L C 0.544 177.522 176.870 0.179 0.000 1.256 254 L CA -0.664 54.300 54.840 0.207 0.000 1.037 254 L CB 0.280 42.421 42.059 0.136 0.000 1.423 254 L HN 0.514 nan 8.230 nan 0.000 0.605 255 R N 2.111 122.690 120.500 0.132 0.000 2.816 255 R HA 0.062 4.402 4.340 0.000 0.000 0.344 255 R C -0.533 175.793 176.300 0.043 0.000 1.065 255 R CA 0.642 56.797 56.100 0.092 0.000 0.995 255 R CB -0.845 29.497 30.300 0.071 0.000 0.984 255 R HN 0.490 nan 8.270 nan 0.000 0.435 256 H N 1.374 120.357 119.070 -0.145 0.000 2.747 256 H HA 0.104 4.660 4.556 0.000 0.000 0.371 256 H C 0.069 175.322 175.328 -0.126 0.000 1.161 256 H CA -0.642 55.240 56.048 -0.276 0.000 1.167 256 H CB 1.841 31.198 29.762 -0.675 0.000 1.732 256 H HN 0.682 nan 8.280 nan 0.000 0.544 257 E N 2.416 122.196 120.200 -0.700 0.000 2.118 257 E HA -0.173 4.177 4.350 0.000 0.000 0.195 257 E C 0.122 176.567 176.600 -0.258 0.000 0.992 257 E CA 1.201 57.348 56.400 -0.422 0.000 0.804 257 E CB 0.149 29.588 29.700 -0.434 0.000 0.741 257 E HN 0.628 nan 8.360 nan 0.000 0.458 258 N N -0.100 118.460 118.700 -0.233 0.000 2.295 258 N HA 0.107 4.847 4.740 0.000 0.000 0.221 258 N C -0.800 174.787 175.510 0.128 0.000 1.129 258 N CA -0.209 52.862 53.050 0.035 0.000 0.836 258 N CB 0.692 39.254 38.487 0.125 0.000 1.040 258 N HN 0.014 nan 8.380 nan 0.000 0.494 259 I N 1.270 121.917 120.570 0.128 0.000 2.498 259 I HA 0.199 4.369 4.170 0.000 0.000 0.290 259 I C -0.129 176.096 176.117 0.180 0.000 1.032 259 I CA -1.232 60.166 61.300 0.162 0.000 1.073 259 I CB 1.625 39.729 38.000 0.172 0.000 1.251 259 I HN -0.012 nan 8.210 nan 0.000 0.426 260 L N 5.532 126.902 121.223 0.245 0.000 2.660 260 L HA 0.141 4.481 4.340 0.000 0.000 0.272 260 L C 1.004 178.010 176.870 0.227 0.000 1.194 260 L CA 0.488 55.480 54.840 0.253 0.000 0.945 260 L CB 0.103 42.334 42.059 0.286 0.000 1.212 260 L HN 0.783 nan 8.230 nan 0.000 0.490 261 G N 5.747 114.641 108.800 0.157 0.000 2.469 261 G HA2 0.036 3.996 3.960 0.000 0.000 0.293 261 G HA3 0.036 3.996 3.960 0.000 0.000 0.293 261 G C -0.292 174.641 174.900 0.054 0.000 0.982 261 G CA -0.453 44.711 45.100 0.108 0.000 1.401 261 G HN 0.609 nan 8.290 nan 0.000 0.453 262 F N 2.938 122.823 119.950 -0.108 0.000 2.471 262 F HA 0.416 4.943 4.527 0.000 0.000 0.353 262 F C 0.933 176.664 175.800 -0.115 0.000 1.113 262 F CA -0.442 57.426 58.000 -0.221 0.000 1.262 262 F CB 0.817 39.639 39.000 -0.297 0.000 1.146 262 F HN 0.311 nan 8.300 nan 0.000 0.578 263 I N 3.015 123.074 120.570 -0.852 0.000 3.534 263 I HA 0.406 4.576 4.170 0.000 0.000 0.251 263 I C 0.268 175.916 176.117 -0.780 0.000 1.136 263 I CA 0.263 61.194 61.300 -0.615 0.000 1.475 263 I CB 0.010 37.773 38.000 -0.395 0.000 1.526 263 I HN 0.632 nan 8.210 nan 0.000 0.454 264 A N 0.512 122.763 122.820 -0.947 0.000 2.594 264 A HA 0.905 5.225 4.320 0.000 0.000 0.291 264 A C -1.611 175.821 177.584 -0.253 0.000 1.105 264 A CA -0.292 51.448 52.037 -0.494 0.000 0.694 264 A CB 1.473 20.355 19.000 -0.197 0.000 1.291 264 A HN 0.175 nan 8.150 nan 0.000 0.410 265 A N 0.875 123.787 122.820 0.153 0.000 2.402 265 A HA 0.733 5.053 4.320 0.000 0.000 0.291 265 A C -1.483 176.364 177.584 0.438 0.000 1.051 265 A CA -0.179 52.094 52.037 0.393 0.000 0.716 265 A CB 1.322 20.532 19.000 0.350 0.000 1.223 265 A HN 0.957 nan 8.150 nan 0.000 0.425 266 D N 1.322 122.063 120.400 0.568 0.000 2.859 266 D HA 0.378 5.018 4.640 0.000 0.000 0.223 266 D C -1.180 175.267 176.300 0.244 0.000 1.218 266 D CA -0.374 53.845 54.000 0.365 0.000 0.850 266 D CB 1.375 42.263 40.800 0.146 0.000 1.656 266 D HN 0.556 nan 8.370 nan 0.000 0.484 267 N N 2.751 121.496 118.700 0.075 0.000 2.446 267 N HA 0.264 5.004 4.740 0.000 0.000 0.265 267 N C 0.013 175.460 175.510 -0.106 0.000 0.975 267 N CA -0.570 52.398 53.050 -0.136 0.000 0.928 267 N CB 2.454 40.824 38.487 -0.194 0.000 1.160 267 N HN 0.285 nan 8.380 nan 0.000 0.495 268 K N 1.286 121.597 120.400 -0.149 0.000 2.020 268 K HA -0.011 4.309 4.320 0.000 0.000 0.206 268 K C 0.144 176.691 176.600 -0.089 0.000 1.038 268 K CA 0.881 57.078 56.287 -0.150 0.000 0.947 268 K CB 0.020 32.380 32.500 -0.233 0.000 0.744 268 K HN 0.525 nan 8.250 nan 0.000 0.442 269 D N 0.042 120.406 120.400 -0.061 0.000 2.567 269 D HA 0.175 4.815 4.640 0.000 0.000 0.275 269 D C -1.121 175.169 176.300 -0.017 0.000 1.195 269 D CA -0.699 53.290 54.000 -0.019 0.000 1.087 269 D CB 0.786 41.603 40.800 0.029 0.000 1.165 269 D HN 0.172 nan 8.370 nan 0.000 0.609 270 N N -0.725 117.982 118.700 0.013 0.000 2.242 270 N HA 0.525 5.265 4.740 0.000 0.000 0.292 270 N C 0.206 175.732 175.510 0.027 0.000 1.125 270 N CA -0.524 52.529 53.050 0.004 0.000 0.783 270 N CB 2.349 40.835 38.487 -0.001 0.000 1.558 270 N HN 0.653 nan 8.380 nan 0.000 0.472 271 G N 0.789 109.587 108.800 -0.004 0.000 2.578 271 G HA2 -0.313 3.647 3.960 0.000 0.000 0.232 271 G HA3 -0.313 3.647 3.960 0.000 0.000 0.232 271 G C 0.454 175.314 174.900 -0.066 0.000 1.176 271 G CA 0.356 45.447 45.100 -0.016 0.000 0.968 271 G HN 0.554 nan 8.290 nan 0.000 0.583 272 T N -0.109 114.366 114.554 -0.132 0.000 3.014 272 T HA 0.080 4.430 4.350 0.000 0.000 0.263 272 T C 1.344 175.764 174.700 -0.466 0.000 1.078 272 T CA 1.884 63.778 62.100 -0.345 0.000 1.135 272 T CB -0.067 68.511 68.868 -0.483 0.000 0.895 272 T HN 0.410 nan 8.240 nan 0.000 0.480 273 W N 2.666 123.961 121.300 -0.008 0.000 3.086 273 W HA 0.316 4.976 4.660 0.000 0.000 0.436 273 W C -0.052 176.456 176.519 -0.019 0.000 0.939 273 W CA -0.783 56.558 57.345 -0.007 0.000 2.108 273 W CB -0.552 28.904 29.460 -0.007 0.000 1.093 273 W HN -0.114 nan 8.180 nan 0.000 0.783 274 T N 1.739 116.341 114.554 0.080 0.000 2.834 274 T HA 0.090 4.440 4.350 0.000 0.000 0.298 274 T C 0.145 174.859 174.700 0.024 0.000 0.966 274 T CA 0.022 62.130 62.100 0.015 0.000 1.141 274 T CB 0.691 69.524 68.868 -0.058 0.000 0.905 274 T HN 0.051 nan 8.240 nan 0.000 0.535 275 Q N 2.739 122.548 119.800 0.015 0.000 2.340 275 Q HA 0.426 4.766 4.340 0.000 0.000 0.259 275 Q C -0.823 175.186 176.000 0.016 0.000 0.964 275 Q CA -0.414 55.439 55.803 0.084 0.000 0.900 275 Q CB 1.057 29.855 28.738 0.099 0.000 1.228 275 Q HN 0.554 nan 8.270 nan 0.000 0.449 276 L N 3.157 124.407 121.223 0.044 0.000 2.294 276 L HA 0.468 4.808 4.340 0.000 0.000 0.283 276 L C -1.043 176.043 176.870 0.360 0.000 1.015 276 L CA -0.644 54.041 54.840 -0.258 0.000 0.831 276 L CB 0.651 42.212 42.059 -0.829 0.000 1.217 276 L HN 0.468 nan 8.230 nan 0.000 0.420 277 W N 4.426 125.840 121.300 0.191 0.000 2.551 277 W HA 0.652 5.312 4.660 0.000 0.000 0.330 277 W C -0.826 176.057 176.519 0.608 0.000 1.063 277 W CA -0.711 56.853 57.345 0.364 0.000 1.222 277 W CB 1.568 31.142 29.460 0.190 0.000 1.349 277 W HN 0.127 nan 8.180 nan 0.000 0.536 278 L N 3.275 124.873 121.223 0.625 0.000 2.446 278 L HA 0.511 4.851 4.340 0.000 0.000 0.268 278 L C -0.981 176.019 176.870 0.218 0.000 0.975 278 L CA -0.571 54.557 54.840 0.480 0.000 0.848 278 L CB 1.507 43.932 42.059 0.610 0.000 1.225 278 L HN 0.109 nan 8.230 nan 0.000 0.410 279 V N 3.038 122.968 119.914 0.026 0.000 2.427 279 V HA 0.887 5.007 4.120 0.000 0.000 0.286 279 V C 0.107 176.034 176.094 -0.278 0.000 1.034 279 V CA -0.232 62.004 62.300 -0.107 0.000 0.893 279 V CB 1.440 33.197 31.823 -0.111 0.000 0.982 279 V HN 0.863 nan 8.190 nan 0.000 0.452 280 S N 2.102 117.717 115.700 -0.143 0.000 2.656 280 S HA 0.518 4.988 4.470 0.000 0.000 0.273 280 S C -1.244 173.313 174.600 -0.070 0.000 1.168 280 S CA -1.077 57.047 58.200 -0.127 0.000 0.817 280 S CB 1.846 65.008 63.200 -0.063 0.000 1.146 280 S HN 0.545 nan 8.310 nan 0.000 0.475 281 D N 0.910 121.269 120.400 -0.068 0.000 2.399 281 D HA 0.214 4.854 4.640 0.000 0.000 0.241 281 D C -0.858 175.310 176.300 -0.220 0.000 1.133 281 D CA 0.495 54.422 54.000 -0.121 0.000 0.890 281 D CB 0.284 41.009 40.800 -0.126 0.000 1.201 281 D HN 0.558 nan 8.370 nan 0.000 0.432 282 Y N 2.294 122.378 120.300 -0.360 0.000 2.342 282 Y HA 0.208 4.758 4.550 0.000 0.000 0.334 282 Y C -0.431 175.158 175.900 -0.519 0.000 1.067 282 Y CA -0.411 57.493 58.100 -0.326 0.000 1.128 282 Y CB 0.825 39.209 38.460 -0.127 0.000 1.200 282 Y HN 0.300 nan 8.280 nan 0.000 0.464 283 H N 5.058 123.706 119.070 -0.703 0.000 2.658 283 H HA 0.146 4.702 4.556 0.000 0.000 0.337 283 H C 0.382 175.228 175.328 -0.802 0.000 1.009 283 H CA -0.532 55.194 56.048 -0.538 0.000 1.231 283 H CB 2.009 31.634 29.762 -0.228 0.000 1.508 283 H HN 0.793 nan 8.280 nan 0.000 0.517 284 E N 2.119 122.027 120.200 -0.487 0.000 2.077 284 E HA -0.160 4.190 4.350 0.000 0.000 0.193 284 E C 1.405 177.872 176.600 -0.221 0.000 0.989 284 E CA 1.421 57.618 56.400 -0.338 0.000 0.800 284 E CB 0.092 29.669 29.700 -0.205 0.000 0.746 284 E HN 0.596 nan 8.360 nan 0.000 0.452 285 H N -0.605 118.423 119.070 -0.071 0.000 2.423 285 H HA 0.047 4.603 4.556 0.000 0.000 0.297 285 H C 1.484 176.833 175.328 0.035 0.000 1.075 285 H CA 0.972 57.028 56.048 0.014 0.000 1.342 285 H CB -0.174 29.535 29.762 -0.088 0.000 1.395 285 H HN 0.309 nan 8.280 nan 0.000 0.530 286 G N 0.427 109.272 108.800 0.076 0.000 2.512 286 G HA2 -0.299 3.661 3.960 0.000 0.000 0.240 286 G HA3 -0.299 3.661 3.960 0.000 0.000 0.240 286 G C 0.128 175.070 174.900 0.069 0.000 1.246 286 G CA 0.211 45.350 45.100 0.066 0.000 0.919 286 G HN 0.618 nan 8.290 nan 0.000 0.577 287 S N -0.566 115.198 115.700 0.106 0.000 2.614 287 S HA 0.501 4.971 4.470 0.000 0.000 0.265 287 S C 1.517 176.195 174.600 0.129 0.000 1.303 287 S CA 0.365 58.632 58.200 0.112 0.000 1.000 287 S CB 1.605 64.898 63.200 0.156 0.000 0.935 287 S HN 1.726 nan 8.310 nan 0.000 0.551 288 L N 0.758 122.048 121.223 0.112 0.000 2.131 288 L HA 0.072 4.412 4.340 0.000 0.000 0.210 288 L C 2.007 178.961 176.870 0.139 0.000 1.092 288 L CA 1.550 56.459 54.840 0.114 0.000 0.759 288 L CB -0.764 41.355 42.059 0.099 0.000 0.903 288 L HN 0.844 nan 8.230 nan 0.000 0.435 289 F N 0.210 120.199 119.950 0.065 0.000 2.102 289 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 289 F C 2.190 177.963 175.800 -0.044 0.000 1.105 289 F CA 2.041 60.086 58.000 0.076 0.000 1.239 289 F CB -0.273 38.839 39.000 0.188 0.000 0.991 289 F HN 0.188 nan 8.300 nan 0.000 0.474 290 D N -1.224 119.234 120.400 0.096 0.000 2.183 290 D HA -0.193 4.447 4.640 0.000 0.000 0.203 290 D C 1.898 178.184 176.300 -0.024 0.000 0.969 290 D CA 1.161 55.164 54.000 0.005 0.000 0.842 290 D CB -0.487 40.399 40.800 0.143 0.000 0.957 290 D HN 0.401 nan 8.370 nan 0.000 0.484 291 Y N 1.234 121.490 120.300 -0.074 0.000 2.184 291 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 291 Y C 2.126 177.957 175.900 -0.115 0.000 1.129 291 Y CA 0.939 59.031 58.100 -0.014 0.000 1.144 291 Y CB -0.193 38.250 38.460 -0.028 0.000 0.995 291 Y HN -0.174 nan 8.280 nan 0.000 0.513 292 L N 0.420 121.472 121.223 -0.286 0.000 2.156 292 L HA -0.153 4.187 4.340 0.000 0.000 0.208 292 L C 2.008 178.473 176.870 -0.676 0.000 1.095 292 L CA 1.754 56.276 54.840 -0.530 0.000 0.770 292 L CB -1.003 40.643 42.059 -0.689 0.000 0.914 292 L HN 0.267 nan 8.230 nan 0.000 0.439 293 N N -1.150 117.083 118.700 -0.777 0.000 2.459 293 N HA -0.121 4.619 4.740 0.000 0.000 0.181 293 N C 1.973 177.295 175.510 -0.315 0.000 1.046 293 N CA 0.645 53.409 53.050 -0.477 0.000 0.904 293 N CB 0.131 38.348 38.487 -0.451 0.000 0.964 293 N HN 0.156 nan 8.380 nan 0.000 0.444 294 R N -1.746 118.544 120.500 -0.350 0.000 2.142 294 R HA 0.141 4.481 4.340 0.000 0.000 0.204 294 R C -0.357 175.579 176.300 -0.607 0.000 1.059 294 R CA 0.341 56.189 56.100 -0.421 0.000 1.055 294 R CB 0.303 30.374 30.300 -0.382 0.000 0.976 294 R HN 0.123 nan 8.270 nan 0.000 0.483 295 Y N -0.105 119.916 120.300 -0.466 0.000 2.528 295 Y HA 0.263 4.813 4.550 -0.000 0.000 0.335 295 Y C -0.100 175.533 175.900 -0.446 0.000 1.093 295 Y CA -0.826 56.973 58.100 -0.501 0.000 1.134 295 Y CB 2.004 39.996 38.460 -0.780 0.000 1.253 295 Y HN -0.087 nan 8.280 nan 0.000 0.478 296 T N -0.609 113.828 114.554 -0.194 0.000 2.770 296 T HA 0.558 4.908 4.350 0.000 0.000 0.283 296 T C -0.727 173.861 174.700 -0.188 0.000 0.988 296 T CA -0.744 61.197 62.100 -0.264 0.000 0.957 296 T CB 0.997 69.596 68.868 -0.448 0.000 0.930 296 T HN 0.474 nan 8.240 nan 0.000 0.443 297 V N 3.676 123.492 119.914 -0.163 0.000 2.785 297 V HA 0.487 4.607 4.120 0.000 0.000 0.300 297 V C 0.594 176.613 176.094 -0.126 0.000 1.062 297 V CA -0.121 62.111 62.300 -0.115 0.000 1.029 297 V CB 1.538 33.315 31.823 -0.076 0.000 1.024 297 V HN 1.205 nan 8.190 nan 0.000 0.477 298 T N 4.132 118.623 114.554 -0.105 0.000 2.862 298 T HA 0.310 4.660 4.350 0.000 0.000 0.276 298 T C 1.241 175.873 174.700 -0.112 0.000 0.974 298 T CA -0.409 61.631 62.100 -0.101 0.000 0.966 298 T CB 1.501 70.321 68.868 -0.081 0.000 1.072 298 T HN 0.414 nan 8.240 nan 0.000 0.538 299 V N 0.622 120.473 119.914 -0.105 0.000 2.287 299 V HA -0.167 3.953 4.120 0.000 0.000 0.248 299 V C 2.625 178.655 176.094 -0.106 0.000 1.053 299 V CA 1.938 64.170 62.300 -0.112 0.000 1.027 299 V CB -0.729 31.038 31.823 -0.094 0.000 0.646 299 V HN 0.939 nan 8.190 nan 0.000 0.447 300 E N 0.271 120.418 120.200 -0.089 0.000 2.106 300 E HA -0.155 4.195 4.350 0.000 0.000 0.192 300 E C 2.289 178.832 176.600 -0.095 0.000 0.984 300 E CA 1.214 57.564 56.400 -0.083 0.000 0.806 300 E CB -0.339 29.320 29.700 -0.068 0.000 0.750 300 E HN 0.603 nan 8.360 nan 0.000 0.458 301 G N 1.259 109.999 108.800 -0.099 0.000 2.408 301 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 301 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 301 G C 1.527 176.353 174.900 -0.123 0.000 1.150 301 G CA 0.683 45.719 45.100 -0.106 0.000 0.776 301 G HN 0.229 nan 8.290 nan 0.000 0.542 302 M N 0.066 119.584 119.600 -0.138 0.000 2.117 302 M HA -0.022 4.458 4.480 0.000 0.000 0.262 302 M C 2.447 178.627 176.300 -0.201 0.000 1.065 302 M CA 1.441 56.636 55.300 -0.176 0.000 1.114 302 M CB -0.216 32.263 32.600 -0.202 0.000 1.361 302 M HN 0.268 nan 8.290 nan 0.000 0.408 303 I N 0.030 120.500 120.570 -0.166 0.000 2.252 303 I HA -0.299 3.871 4.170 0.000 0.000 0.245 303 I C 2.320 178.356 176.117 -0.135 0.000 1.102 303 I CA 1.172 62.381 61.300 -0.151 0.000 1.385 303 I CB -0.500 37.435 38.000 -0.108 0.000 1.064 303 I HN 0.237 nan 8.210 nan 0.000 0.414 304 K N 0.802 121.129 120.400 -0.122 0.000 2.103 304 K HA -0.146 4.174 4.320 0.000 0.000 0.207 304 K C 2.127 178.652 176.600 -0.125 0.000 1.048 304 K CA 1.384 57.604 56.287 -0.112 0.000 0.930 304 K CB -0.249 32.182 32.500 -0.115 0.000 0.716 304 K HN 0.323 nan 8.250 nan 0.000 0.444 305 L N 0.090 121.222 121.223 -0.152 0.000 2.072 305 L HA -0.107 4.233 4.340 0.000 0.000 0.205 305 L C 2.567 179.349 176.870 -0.146 0.000 1.079 305 L CA 0.967 55.714 54.840 -0.154 0.000 0.752 305 L CB -0.479 41.486 42.059 -0.157 0.000 0.906 305 L HN 0.142 nan 8.230 nan 0.000 0.436 306 A N -0.081 122.592 122.820 -0.245 0.000 1.897 306 A HA -0.149 4.171 4.320 0.000 0.000 0.215 306 A C 2.285 179.845 177.584 -0.040 0.000 1.181 306 A CA 1.200 53.000 52.037 -0.394 0.000 0.620 306 A CB -0.637 17.902 19.000 -0.768 0.000 0.821 306 A HN 0.329 nan 8.150 nan 0.000 0.443 307 L N 0.507 121.708 121.223 -0.037 0.000 2.046 307 L HA -0.198 4.142 4.340 0.000 0.000 0.208 307 L C 2.968 179.872 176.870 0.056 0.000 1.077 307 L CA 1.997 56.856 54.840 0.033 0.000 0.747 307 L CB -0.233 41.822 42.059 -0.005 0.000 0.896 307 L HN 0.573 nan 8.230 nan 0.000 0.432 308 S N -2.257 113.453 115.700 0.016 0.000 2.382 308 S HA -0.179 4.291 4.470 0.000 0.000 0.228 308 S C 1.800 176.434 174.600 0.056 0.000 1.027 308 S CA 1.563 59.775 58.200 0.019 0.000 0.991 308 S CB -0.952 62.224 63.200 -0.040 0.000 0.823 308 S HN 0.448 nan 8.310 nan 0.000 0.469 309 T N 2.525 117.130 114.554 0.085 0.000 2.821 309 T HA 0.182 4.532 4.350 0.000 0.000 0.267 309 T C 2.205 176.982 174.700 0.128 0.000 1.046 309 T CA 1.173 63.348 62.100 0.125 0.000 1.139 309 T CB -0.633 68.372 68.868 0.228 0.000 0.871 309 T HN 0.600 nan 8.240 nan 0.000 0.454 310 A N 1.438 124.370 122.820 0.186 0.000 1.897 310 A HA -0.015 4.305 4.320 0.000 0.000 0.215 310 A C 2.572 180.198 177.584 0.071 0.000 1.181 310 A CA 1.580 53.692 52.037 0.125 0.000 0.620 310 A CB -0.686 18.433 19.000 0.197 0.000 0.821 310 A HN 0.429 nan 8.150 nan 0.000 0.443 311 S N -0.214 115.540 115.700 0.090 0.000 2.406 311 S HA -0.004 4.466 4.470 0.000 0.000 0.228 311 S C 2.012 176.655 174.600 0.071 0.000 1.020 311 S CA 0.876 59.134 58.200 0.098 0.000 0.965 311 S CB -0.475 62.817 63.200 0.152 0.000 0.798 311 S HN 0.740 nan 8.310 nan 0.000 0.488 312 G N 1.613 110.457 108.800 0.074 0.000 2.414 312 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 312 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 312 G C 1.317 176.194 174.900 -0.038 0.000 1.188 312 G CA 0.598 45.727 45.100 0.048 0.000 0.783 312 G HN 0.423 nan 8.290 nan 0.000 0.537 313 L N 1.095 122.267 121.223 -0.086 0.000 2.291 313 L HA 0.323 4.663 4.340 0.000 0.000 0.214 313 L C 2.974 179.685 176.870 -0.266 0.000 1.120 313 L CA 1.477 56.175 54.840 -0.237 0.000 0.799 313 L CB -0.295 41.625 42.059 -0.231 0.000 0.925 313 L HN 0.234 nan 8.230 nan 0.000 0.446 314 A N -1.545 121.219 122.820 -0.094 0.000 1.930 314 A HA -0.267 4.053 4.320 0.000 0.000 0.217 314 A C 2.186 179.743 177.584 -0.045 0.000 1.175 314 A CA 1.687 53.707 52.037 -0.029 0.000 0.627 314 A CB -0.802 18.205 19.000 0.011 0.000 0.815 314 A HN 0.628 nan 8.150 nan 0.000 0.443 315 H N -0.707 118.240 119.070 -0.204 0.000 2.436 315 H HA 0.155 4.711 4.556 0.000 0.000 0.294 315 H C 1.735 176.978 175.328 -0.142 0.000 1.048 315 H CA 1.378 57.274 56.048 -0.253 0.000 1.353 315 H CB -0.078 29.335 29.762 -0.581 0.000 1.414 315 H HN 0.366 nan 8.280 nan 0.000 0.536 316 L N -0.640 120.547 121.223 -0.059 0.000 2.056 316 L HA -0.169 4.171 4.340 0.000 0.000 0.207 316 L C 2.111 179.019 176.870 0.065 0.000 1.078 316 L CA 1.033 55.848 54.840 -0.042 0.000 0.749 316 L CB -0.277 41.716 42.059 -0.109 0.000 0.901 316 L HN 0.428 nan 8.230 nan 0.000 0.433 317 H N -1.407 117.683 119.070 0.034 0.000 2.502 317 H HA 0.052 4.608 4.556 0.000 0.000 0.283 317 H C 0.822 176.172 175.328 0.037 0.000 1.015 317 H CA 0.064 56.153 56.048 0.069 0.000 1.298 317 H CB -0.212 29.584 29.762 0.058 0.000 1.411 317 H HN 0.188 nan 8.280 nan 0.000 0.556 318 M N 1.568 121.204 119.600 0.061 0.000 2.246 318 M HA 0.035 4.515 4.480 0.000 0.000 0.350 318 M C -0.000 176.269 176.300 -0.051 0.000 1.406 318 M CA 0.481 55.764 55.300 -0.029 0.000 1.089 318 M CB 0.544 33.058 32.600 -0.143 0.000 1.782 318 M HN 0.043 nan 8.290 nan 0.000 0.457 319 E N 5.361 125.548 120.200 -0.022 0.000 2.165 319 E HA 0.407 4.757 4.350 0.000 0.000 0.266 319 E C -1.589 174.981 176.600 -0.049 0.000 0.889 319 E CA -0.550 55.828 56.400 -0.037 0.000 0.756 319 E CB 0.959 30.653 29.700 -0.009 0.000 1.131 319 E HN 0.714 nan 8.360 nan 0.000 0.411 320 I N 4.710 125.241 120.570 -0.065 0.000 2.328 320 I HA 0.204 4.374 4.170 0.000 0.000 0.287 320 I C -0.435 175.651 176.117 -0.052 0.000 1.012 320 I CA -0.767 60.501 61.300 -0.054 0.000 1.195 320 I CB 1.441 39.409 38.000 -0.054 0.000 1.350 320 I HN 0.201 nan 8.210 nan 0.000 0.464 321 V N 5.326 125.213 119.914 -0.045 0.000 2.465 321 V HA 0.727 4.847 4.120 0.000 0.000 0.279 321 V C 0.897 176.968 176.094 -0.039 0.000 1.045 321 V CA -0.195 62.075 62.300 -0.049 0.000 0.938 321 V CB 0.939 32.734 31.823 -0.048 0.000 0.986 321 V HN 1.053 nan 8.190 nan 0.000 0.467 322 G N 2.532 111.307 108.800 -0.042 0.000 2.542 322 G HA2 0.055 4.015 3.960 0.000 0.000 0.223 322 G HA3 0.055 4.015 3.960 0.000 0.000 0.223 322 G C 0.293 175.173 174.900 -0.033 0.000 1.041 322 G CA 0.464 45.544 45.100 -0.033 0.000 0.928 322 G HN 0.916 nan 8.290 nan 0.000 0.558 323 T N -0.291 114.239 114.554 -0.041 0.000 12.481 323 T HA -0.446 3.904 4.350 0.000 0.000 0.418 323 T C 2.054 176.733 174.700 -0.036 0.000 1.450 323 T CA 3.327 65.403 62.100 -0.040 0.000 2.393 323 T CB -1.126 67.722 68.868 -0.033 0.000 2.837 323 T HN 1.406 nan 8.240 nan 0.000 0.792 324 Q N 3.256 123.039 119.800 -0.028 0.000 2.364 324 Q HA 0.364 4.704 4.340 0.000 0.000 0.207 324 Q C 1.520 177.506 176.000 -0.023 0.000 0.970 324 Q CA 1.514 57.304 55.803 -0.022 0.000 0.888 324 Q CB -0.728 28.001 28.738 -0.015 0.000 0.951 324 Q HN 0.883 nan 8.270 nan 0.000 0.469 325 G N 1.047 109.828 108.800 -0.032 0.000 2.485 325 G HA2 0.369 4.329 3.960 0.000 0.000 0.260 325 G HA3 0.369 4.329 3.960 0.000 0.000 0.260 325 G C -0.800 174.071 174.900 -0.047 0.000 1.459 325 G CA -0.498 44.580 45.100 -0.038 0.000 1.060 325 G HN 0.378 nan 8.290 nan 0.000 0.546 326 K N -0.094 120.268 120.400 -0.063 0.000 2.371 326 K HA 0.593 4.913 4.320 0.000 0.000 0.251 326 K C -3.017 173.530 176.600 -0.087 0.000 0.934 326 K CA -1.861 54.382 56.287 -0.073 0.000 0.798 326 K CB 2.901 35.360 32.500 -0.069 0.000 1.204 326 K HN 0.244 nan 8.250 nan 0.000 0.427 327 P HA 0.096 nan 4.420 nan 0.000 0.276 327 P C -0.776 176.480 177.300 -0.073 0.000 1.244 327 P CA -0.533 62.497 63.100 -0.116 0.000 0.801 327 P CB 0.993 32.601 31.700 -0.153 0.000 1.006 328 A N 2.551 125.339 122.820 -0.054 0.000 2.451 328 A HA 0.409 4.729 4.320 0.000 0.000 0.266 328 A C 0.161 177.841 177.584 0.161 0.000 1.119 328 A CA -0.149 51.945 52.037 0.094 0.000 0.786 328 A CB -1.023 18.095 19.000 0.198 0.000 1.061 328 A HN 0.422 nan 8.150 nan 0.000 0.503 329 I N 2.089 122.828 120.570 0.281 0.000 2.406 329 I HA 0.540 4.710 4.170 0.000 0.000 0.290 329 I C 0.474 176.864 176.117 0.455 0.000 0.999 329 I CA -0.192 61.284 61.300 0.293 0.000 1.124 329 I CB 2.080 40.128 38.000 0.080 0.000 1.289 329 I HN 0.631 nan 8.210 nan 0.000 0.441 330 A N 4.288 127.365 122.820 0.427 0.000 2.288 330 A HA 0.354 4.674 4.320 0.000 0.000 0.320 330 A C 0.726 178.437 177.584 0.212 0.000 1.217 330 A CA -0.403 51.826 52.037 0.321 0.000 0.840 330 A CB 0.302 19.290 19.000 -0.020 0.000 1.179 330 A HN 0.903 nan 8.150 nan 0.000 0.504 331 H N 1.985 121.144 119.070 0.148 0.000 2.357 331 H HA -0.097 4.459 4.556 0.000 0.000 0.301 331 H C 0.953 176.338 175.328 0.095 0.000 1.082 331 H CA 2.150 58.249 56.048 0.084 0.000 1.342 331 H CB 0.166 29.964 29.762 0.060 0.000 1.389 331 H HN 0.957 nan 8.280 nan 0.000 0.511 332 R N -0.777 119.862 120.500 0.231 0.000 4.037 332 R HA -0.231 4.109 4.340 0.000 0.000 0.418 332 R C -0.277 176.159 176.300 0.227 0.000 0.701 332 R CA 1.716 57.939 56.100 0.206 0.000 1.660 332 R CB -1.414 28.975 30.300 0.148 0.000 2.238 332 R HN 0.381 nan 8.270 nan 0.000 0.429 333 D N 0.467 121.045 120.400 0.298 0.000 2.405 333 D HA 0.356 4.996 4.640 0.000 0.000 0.264 333 D C -1.107 175.383 176.300 0.317 0.000 1.240 333 D CA -0.226 53.937 54.000 0.271 0.000 0.893 333 D CB 0.528 41.447 40.800 0.198 0.000 1.198 333 D HN 0.083 nan 8.370 nan 0.000 0.514 334 L N 3.740 125.053 121.223 0.151 0.000 2.275 334 L HA 0.538 4.878 4.340 0.000 0.000 0.288 334 L C 0.051 176.756 176.870 -0.274 0.000 1.046 334 L CA -0.281 54.519 54.840 -0.067 0.000 0.805 334 L CB 0.823 42.847 42.059 -0.059 0.000 1.193 334 L HN 0.329 nan 8.230 nan 0.000 0.426 335 K N -0.053 120.124 120.400 -0.372 0.000 2.548 335 K HA 0.362 4.682 4.320 0.000 0.000 0.282 335 K C 0.412 176.875 176.600 -0.229 0.000 1.006 335 K CA -0.462 55.400 56.287 -0.710 0.000 0.892 335 K CB 1.348 33.307 32.500 -0.901 0.000 1.499 335 K HN 0.316 nan 8.250 nan 0.000 0.433 336 S N 0.340 116.009 115.700 -0.051 0.000 2.399 336 S HA -0.151 4.319 4.470 0.000 0.000 0.231 336 S C 1.367 176.062 174.600 0.159 0.000 1.022 336 S CA 1.004 59.314 58.200 0.182 0.000 0.983 336 S CB -0.410 63.059 63.200 0.450 0.000 0.803 336 S HN 0.633 nan 8.310 nan 0.000 0.480 337 K N 1.263 121.702 120.400 0.066 0.000 2.155 337 K HA 0.112 4.432 4.320 0.000 0.000 0.203 337 K C 1.505 178.131 176.600 0.044 0.000 1.052 337 K CA 1.082 57.389 56.287 0.034 0.000 0.948 337 K CB -0.201 32.231 32.500 -0.112 0.000 0.728 337 K HN 0.294 nan 8.250 nan 0.000 0.448 338 N N 0.523 119.235 118.700 0.019 0.000 2.446 338 N HA 0.044 4.784 4.740 0.000 0.000 0.179 338 N C 0.088 175.630 175.510 0.054 0.000 1.054 338 N CA 0.609 53.695 53.050 0.060 0.000 0.905 338 N CB 0.300 38.835 38.487 0.080 0.000 0.973 338 N HN 0.114 nan 8.380 nan 0.000 0.448 339 I N 1.523 122.110 120.570 0.027 0.000 2.321 339 I HA 0.218 4.388 4.170 0.000 0.000 0.291 339 I C -0.237 175.887 176.117 0.012 0.000 0.998 339 I CA -0.457 60.851 61.300 0.012 0.000 1.227 339 I CB 1.240 39.240 38.000 -0.001 0.000 1.368 339 I HN -0.260 nan 8.210 nan 0.000 0.466 340 L N 6.678 127.891 121.223 -0.017 0.000 2.343 340 L HA 0.566 4.906 4.340 0.000 0.000 0.275 340 L C -0.247 176.497 176.870 -0.211 0.000 1.056 340 L CA -0.841 53.959 54.840 -0.067 0.000 0.804 340 L CB 1.927 43.979 42.059 -0.012 0.000 1.203 340 L HN 0.329 nan 8.230 nan 0.000 0.440 341 V N 3.127 122.877 119.914 -0.273 0.000 2.417 341 V HA 0.353 4.473 4.120 0.000 0.000 0.291 341 V C 0.030 175.853 176.094 -0.452 0.000 1.024 341 V CA -0.622 61.428 62.300 -0.416 0.000 0.861 341 V CB 1.586 33.052 31.823 -0.594 0.000 0.985 341 V HN 0.697 nan 8.190 nan 0.000 0.436 342 K N 3.938 124.050 120.400 -0.480 0.000 2.136 342 K HA 0.259 4.579 4.320 0.000 0.000 0.237 342 K C 1.062 177.564 176.600 -0.163 0.000 1.048 342 K CA -0.184 55.910 56.287 -0.322 0.000 0.880 342 K CB 0.472 32.821 32.500 -0.251 0.000 1.105 342 K HN 0.639 nan 8.250 nan 0.000 0.507 343 K N 1.085 121.498 120.400 0.021 0.000 2.148 343 K HA -0.121 4.199 4.320 0.000 0.000 0.204 343 K C 1.075 177.648 176.600 -0.043 0.000 1.050 343 K CA 1.462 57.802 56.287 0.088 0.000 0.942 343 K CB 0.031 32.590 32.500 0.099 0.000 0.724 343 K HN 0.553 nan 8.250 nan 0.000 0.446 344 N N -0.436 118.204 118.700 -0.100 0.000 2.314 344 N HA 0.001 4.741 4.740 0.000 0.000 0.200 344 N C 0.338 175.735 175.510 -0.189 0.000 1.135 344 N CA 0.865 53.845 53.050 -0.117 0.000 0.835 344 N CB 0.657 39.096 38.487 -0.079 0.000 0.989 344 N HN 0.205 nan 8.380 nan 0.000 0.478 345 G N 0.093 108.709 108.800 -0.308 0.000 2.256 345 G HA2 -0.223 3.737 3.960 0.000 0.000 0.272 345 G HA3 -0.223 3.737 3.960 0.000 0.000 0.272 345 G C -0.491 174.231 174.900 -0.296 0.000 1.076 345 G CA 0.446 45.320 45.100 -0.377 0.000 0.882 345 G HN 0.463 nan 8.290 nan 0.000 0.497 346 T N -0.469 113.918 114.554 -0.279 0.000 2.841 346 T HA 0.549 4.899 4.350 0.000 0.000 0.283 346 T C 0.325 174.879 174.700 -0.244 0.000 1.000 346 T CA -0.450 61.521 62.100 -0.216 0.000 0.977 346 T CB 2.085 70.856 68.868 -0.161 0.000 0.979 346 T HN 0.396 nan 8.240 nan 0.000 0.446 347 C N 2.822 122.011 119.300 -0.184 0.000 2.405 347 C HA 0.722 5.182 4.460 0.000 0.000 0.365 347 C C 0.850 175.768 174.990 -0.120 0.000 1.233 347 C CA -0.861 58.059 59.018 -0.164 0.000 2.230 347 C CB -0.854 26.823 27.740 -0.105 0.000 2.443 347 C HN 1.106 nan 8.230 nan 0.000 0.556 348 C N 3.933 123.161 119.300 -0.120 0.000 2.481 348 C HA 0.619 5.079 4.460 0.000 0.000 0.324 348 C C -0.541 174.455 174.990 0.010 0.000 1.170 348 C CA -0.920 58.070 59.018 -0.046 0.000 1.361 348 C CB -0.511 27.191 27.740 -0.063 0.000 1.977 348 C HN 0.698 nan 8.230 nan 0.000 0.459 349 I N 3.173 123.774 120.570 0.051 0.000 2.533 349 I HA 0.502 4.672 4.170 0.000 0.000 0.284 349 I C 0.783 177.004 176.117 0.174 0.000 1.109 349 I CA 0.564 61.901 61.300 0.061 0.000 1.412 349 I CB 0.040 38.051 38.000 0.018 0.000 1.396 349 I HN 1.051 nan 8.210 nan 0.000 0.543 350 A N 4.465 127.410 122.820 0.208 0.000 2.435 350 A HA 0.625 4.945 4.320 0.000 0.000 0.296 350 A C -0.290 177.516 177.584 0.370 0.000 1.147 350 A CA -0.577 51.645 52.037 0.308 0.000 0.775 350 A CB 0.851 19.995 19.000 0.240 0.000 1.340 350 A HN 0.796 nan 8.150 nan 0.000 0.427 351 D N -1.305 119.316 120.400 0.369 0.000 3.908 351 D HA -0.114 4.526 4.640 0.000 0.000 0.237 351 D C -0.579 175.806 176.300 0.143 0.000 1.091 351 D CA 0.625 54.808 54.000 0.306 0.000 1.147 351 D CB -1.113 39.852 40.800 0.275 0.000 0.857 351 D HN 0.442 nan 8.370 nan 0.000 0.410 352 L N 2.663 123.911 121.223 0.042 0.000 2.928 352 L HA 0.409 4.749 4.340 0.000 0.000 0.246 352 L C 2.251 179.030 176.870 -0.152 0.000 1.239 352 L CA 0.174 54.884 54.840 -0.217 0.000 1.035 352 L CB 0.406 42.227 42.059 -0.396 0.000 1.360 352 L HN 0.557 nan 8.230 nan 0.000 0.529 353 G N 0.021 108.816 108.800 -0.009 0.000 2.422 353 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 353 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 353 G C 1.262 176.152 174.900 -0.017 0.000 1.140 353 G CA 0.453 45.558 45.100 0.008 0.000 0.775 353 G HN 0.345 nan 8.290 nan 0.000 0.545 354 L N 0.632 121.856 121.223 0.002 0.000 2.640 354 L HA 0.430 4.770 4.340 0.000 0.000 0.230 354 L C 1.595 178.430 176.870 -0.060 0.000 1.123 354 L CA -0.442 54.410 54.840 0.021 0.000 0.900 354 L CB 0.259 42.385 42.059 0.111 0.000 1.146 354 L HN 0.178 nan 8.230 nan 0.000 0.484 355 A N 0.306 123.040 122.820 -0.143 0.000 2.406 355 A HA 0.402 4.722 4.320 0.000 0.000 0.243 355 A C -0.349 177.176 177.584 -0.098 0.000 1.082 355 A CA 0.018 51.969 52.037 -0.143 0.000 0.786 355 A CB 0.804 19.681 19.000 -0.206 0.000 1.029 355 A HN -0.031 nan 8.150 nan 0.000 0.495 356 V N 2.732 122.618 119.914 -0.047 0.000 2.531 356 V HA 0.544 4.664 4.120 0.000 0.000 0.301 356 V C -0.116 176.003 176.094 0.041 0.000 1.034 356 V CA -0.777 61.500 62.300 -0.038 0.000 0.865 356 V CB 1.377 33.119 31.823 -0.135 0.000 0.995 356 V HN 0.998 nan 8.190 nan 0.000 0.424 357 R N 3.964 124.421 120.500 -0.070 0.000 2.500 357 R HA 0.583 4.923 4.340 0.000 0.000 0.275 357 R C -1.100 175.042 176.300 -0.263 0.000 1.051 357 R CA -0.576 55.445 56.100 -0.131 0.000 1.088 357 R CB 1.193 31.407 30.300 -0.144 0.000 1.063 357 R HN 0.896 nan 8.270 nan 0.000 0.511 358 H N 0.151 118.899 119.070 -0.537 0.000 3.026 358 H HA 0.202 4.758 4.556 0.000 0.000 0.352 358 H C -1.914 173.155 175.328 -0.431 0.000 1.090 358 H CA -0.753 54.871 56.048 -0.706 0.000 1.268 358 H CB 1.598 30.357 29.762 -1.672 0.000 1.816 358 H HN 0.561 nan 8.280 nan 0.000 0.518 359 D N 2.255 122.123 120.400 -0.887 0.000 2.425 359 D HA 0.198 4.838 4.640 0.000 0.000 0.240 359 D C 0.685 176.544 176.300 -0.735 0.000 1.080 359 D CA -0.045 53.590 54.000 -0.609 0.000 0.836 359 D CB 1.474 42.065 40.800 -0.349 0.000 1.125 359 D HN 0.503 nan 8.370 nan 0.000 0.525 360 S N 2.648 118.075 115.700 -0.456 0.000 2.428 360 S HA -0.110 4.360 4.470 0.000 0.000 0.230 360 S C 2.014 176.520 174.600 -0.156 0.000 1.014 360 S CA 0.590 58.651 58.200 -0.232 0.000 0.957 360 S CB -0.152 63.006 63.200 -0.069 0.000 0.784 360 S HN 0.472 nan 8.310 nan 0.000 0.499 361 A N 1.863 124.589 122.820 -0.157 0.000 2.015 361 A HA 0.018 4.338 4.320 0.000 0.000 0.219 361 A C 2.313 179.836 177.584 -0.102 0.000 1.163 361 A CA 1.804 53.776 52.037 -0.108 0.000 0.646 361 A CB -0.900 18.041 19.000 -0.098 0.000 0.806 361 A HN 0.753 nan 8.150 nan 0.000 0.448 362 T N -4.656 109.816 114.554 -0.137 0.000 2.975 362 T HA 0.289 4.639 4.350 0.000 0.000 0.261 362 T C 0.160 174.797 174.700 -0.105 0.000 0.984 362 T CA 0.571 62.607 62.100 -0.108 0.000 0.911 362 T CB -0.003 68.804 68.868 -0.102 0.000 1.127 362 T HN 0.377 nan 8.240 nan 0.000 0.514 363 D N 1.544 121.852 120.400 -0.155 0.000 2.956 363 D HA -0.127 4.513 4.640 0.000 0.000 0.240 363 D C -0.912 175.364 176.300 -0.040 0.000 1.141 363 D CA 0.929 54.885 54.000 -0.073 0.000 0.820 363 D CB -1.246 39.558 40.800 0.008 0.000 0.988 363 D HN 0.541 nan 8.370 nan 0.000 0.417 364 T N 1.666 116.149 114.554 -0.118 0.000 2.909 364 T HA 0.655 5.005 4.350 0.000 0.000 0.299 364 T C 0.143 174.817 174.700 -0.044 0.000 1.073 364 T CA -0.832 61.232 62.100 -0.060 0.000 0.999 364 T CB 1.437 70.254 68.868 -0.086 0.000 1.098 364 T HN 0.413 nan 8.240 nan 0.000 0.477 365 I N -0.199 120.366 120.570 -0.009 0.000 2.447 365 I HA 0.488 4.658 4.170 0.000 0.000 0.287 365 I C 0.709 176.794 176.117 -0.052 0.000 1.023 365 I CA -1.081 60.197 61.300 -0.037 0.000 1.083 365 I CB 1.822 39.815 38.000 -0.012 0.000 1.245 365 I HN 0.532 nan 8.210 nan 0.000 0.434 366 D N 5.586 125.941 120.400 -0.074 0.000 2.149 366 D HA -0.186 4.454 4.640 0.000 0.000 0.198 366 D C 0.915 177.193 176.300 -0.037 0.000 0.990 366 D CA 1.244 55.211 54.000 -0.055 0.000 0.839 366 D CB -0.351 40.408 40.800 -0.067 0.000 0.948 366 D HN 0.693 nan 8.370 nan 0.000 0.460 367 I N -1.766 118.771 120.570 -0.056 0.000 3.211 367 I HA 0.457 4.627 4.170 0.000 0.000 0.297 367 I C 0.134 176.239 176.117 -0.019 0.000 1.095 367 I CA -1.219 60.056 61.300 -0.041 0.000 1.239 367 I CB 0.568 38.521 38.000 -0.078 0.000 1.455 367 I HN -0.019 nan 8.210 nan 0.000 0.630 368 A N 2.978 125.803 122.820 0.008 0.000 2.341 368 A HA 0.663 4.983 4.320 0.000 0.000 0.326 368 A C -2.427 175.166 177.584 0.014 0.000 1.402 368 A CA -1.372 50.687 52.037 0.037 0.000 0.957 368 A CB -0.739 18.311 19.000 0.083 0.000 1.151 368 A HN 0.638 nan 8.150 nan 0.000 0.533 369 P HA 0.297 nan 4.420 nan 0.000 0.291 369 P C -0.376 176.961 177.300 0.061 0.000 1.340 369 P CA -0.267 62.861 63.100 0.047 0.000 0.799 369 P CB 0.815 32.605 31.700 0.151 0.000 0.917 370 N N 0.640 119.355 118.700 0.025 0.000 2.003 370 N HA -0.029 4.711 4.740 0.000 0.000 0.271 370 N C 0.082 175.659 175.510 0.111 0.000 1.166 370 N CA -0.315 52.788 53.050 0.088 0.000 0.760 370 N CB -0.080 38.491 38.487 0.141 0.000 1.607 370 N HN 0.390 nan 8.380 nan 0.000 0.588 371 H N 0.250 119.369 119.070 0.081 0.000 2.670 371 H HA 0.530 5.086 4.556 0.000 0.000 0.361 371 H C -0.577 174.807 175.328 0.092 0.000 1.169 371 H CA -0.960 55.132 56.048 0.074 0.000 1.198 371 H CB 1.411 31.214 29.762 0.067 0.000 1.700 371 H HN 0.239 nan 8.280 nan 0.000 0.542 372 R N 1.057 121.655 120.500 0.165 0.000 2.390 372 R HA 0.483 4.823 4.340 0.000 0.000 0.291 372 R C -0.384 176.023 176.300 0.179 0.000 1.070 372 R CA -0.703 55.468 56.100 0.118 0.000 1.014 372 R CB 0.896 31.249 30.300 0.087 0.000 1.007 372 R HN 0.440 nan 8.270 nan 0.000 0.466 373 V N -0.859 119.144 119.914 0.148 0.000 2.914 373 V HA 0.921 5.041 4.120 0.000 0.000 0.314 373 V C 0.418 176.608 176.094 0.160 0.000 1.084 373 V CA 0.035 62.441 62.300 0.177 0.000 0.963 373 V CB 1.134 33.057 31.823 0.166 0.000 1.025 373 V HN 1.241 nan 8.190 nan 0.000 0.432 374 G N 2.132 111.029 108.800 0.162 0.000 2.610 374 G HA2 0.006 3.966 3.960 0.000 0.000 0.304 374 G HA3 0.006 3.966 3.960 0.000 0.000 0.304 374 G C -0.293 174.686 174.900 0.131 0.000 1.309 374 G CA -0.372 44.818 45.100 0.149 0.000 0.906 374 G HN 1.433 nan 8.290 nan 0.000 0.521 375 T N 0.978 115.619 114.554 0.145 0.000 2.870 375 T HA 0.374 4.724 4.350 0.000 0.000 0.300 375 T C 1.625 176.430 174.700 0.175 0.000 0.989 375 T CA 0.523 62.719 62.100 0.159 0.000 1.139 375 T CB 1.385 70.379 68.868 0.210 0.000 0.920 375 T HN 0.661 nan 8.240 nan 0.000 0.537 376 K N 1.930 122.400 120.400 0.117 0.000 2.147 376 K HA -0.059 4.261 4.320 0.000 0.000 0.205 376 K C 2.362 178.997 176.600 0.059 0.000 1.049 376 K CA 0.955 57.286 56.287 0.073 0.000 0.936 376 K CB 0.003 32.523 32.500 0.033 0.000 0.722 376 K HN 0.373 nan 8.250 nan 0.000 0.446 377 R N -0.629 119.921 120.500 0.083 0.000 2.115 377 R HA -0.100 4.240 4.340 0.000 0.000 0.230 377 R C 0.966 177.225 176.300 -0.068 0.000 1.111 377 R CA 1.402 57.500 56.100 -0.004 0.000 0.976 377 R CB 0.038 30.341 30.300 0.005 0.000 0.870 377 R HN 0.267 nan 8.270 nan 0.000 0.445 378 Y N -0.785 119.591 120.300 0.127 0.000 2.485 378 Y HA 0.236 4.786 4.550 0.000 0.000 0.260 378 Y C 0.377 176.410 175.900 0.221 0.000 1.173 378 Y CA -0.307 57.892 58.100 0.164 0.000 1.252 378 Y CB 0.339 38.886 38.460 0.146 0.000 1.123 378 Y HN -0.067 nan 8.280 nan 0.000 0.524 379 M N 0.855 120.616 119.600 0.268 0.000 2.239 379 M HA 0.265 4.745 4.480 0.000 0.000 0.348 379 M C 0.565 176.967 176.300 0.171 0.000 1.239 379 M CA -0.250 55.165 55.300 0.192 0.000 1.114 379 M CB 0.602 33.256 32.600 0.091 0.000 1.641 379 M HN 0.226 nan 8.290 nan 0.000 0.453 380 A N 5.848 128.704 122.820 0.060 0.000 2.407 380 A HA 0.321 4.641 4.320 0.000 0.000 0.248 380 A C -1.553 175.842 177.584 -0.314 0.000 1.082 380 A CA -1.296 50.578 52.037 -0.272 0.000 0.785 380 A CB -0.336 18.559 19.000 -0.175 0.000 1.020 380 A HN 0.663 nan 8.150 nan 0.000 0.489 381 P HA -0.178 nan 4.420 nan 0.000 0.216 381 P C 0.645 177.827 177.300 -0.196 0.000 1.150 381 P CA 1.535 64.466 63.100 -0.283 0.000 0.837 381 P CB 0.141 31.671 31.700 -0.284 0.000 0.786 382 E N -0.102 119.979 120.200 -0.199 0.000 2.110 382 E HA -0.106 4.244 4.350 0.000 0.000 0.193 382 E C 2.115 178.630 176.600 -0.141 0.000 0.988 382 E CA 1.029 57.333 56.400 -0.160 0.000 0.804 382 E CB -1.005 28.591 29.700 -0.173 0.000 0.745 382 E HN 0.097 nan 8.360 nan 0.000 0.458 383 V N 0.740 120.573 119.914 -0.135 0.000 2.379 383 V HA -0.198 3.922 4.120 0.000 0.000 0.245 383 V C 2.192 178.245 176.094 -0.068 0.000 1.044 383 V CA 1.320 63.564 62.300 -0.094 0.000 1.036 383 V CB -0.467 31.321 31.823 -0.059 0.000 0.664 383 V HN 0.202 nan 8.190 nan 0.000 0.453 384 L N 1.166 122.341 121.223 -0.081 0.000 2.046 384 L HA -0.178 4.162 4.340 0.000 0.000 0.208 384 L C 1.977 178.806 176.870 -0.068 0.000 1.077 384 L CA 2.140 56.937 54.840 -0.072 0.000 0.747 384 L CB -0.590 41.410 42.059 -0.098 0.000 0.896 384 L HN 0.619 nan 8.230 nan 0.000 0.432 385 D N -2.959 117.393 120.400 -0.080 0.000 2.358 385 D HA -0.059 4.581 4.640 0.000 0.000 0.224 385 D C 0.366 176.631 176.300 -0.059 0.000 1.123 385 D CA -0.171 53.788 54.000 -0.068 0.000 0.833 385 D CB -0.026 40.729 40.800 -0.074 0.000 0.946 385 D HN 0.102 nan 8.370 nan 0.000 0.505 386 D N -0.379 119.986 120.400 -0.058 0.000 3.039 386 D HA -0.225 4.415 4.640 0.000 0.000 0.222 386 D C 0.898 177.161 176.300 -0.062 0.000 1.179 386 D CA 1.209 55.179 54.000 -0.050 0.000 0.880 386 D CB -1.120 39.663 40.800 -0.029 0.000 1.115 386 D HN 0.526 nan 8.370 nan 0.000 0.416 387 S N -0.450 115.202 115.700 -0.079 0.000 2.527 387 S HA 0.017 4.487 4.470 0.000 0.000 0.222 387 S C 0.971 175.506 174.600 -0.108 0.000 0.985 387 S CA -0.283 57.866 58.200 -0.085 0.000 0.921 387 S CB 0.434 63.582 63.200 -0.087 0.000 0.772 387 S HN 0.420 nan 8.310 nan 0.000 0.529 388 I N 3.387 123.877 120.570 -0.132 0.000 2.668 388 I HA 0.033 4.203 4.170 0.000 0.000 0.285 388 I C 0.312 176.328 176.117 -0.169 0.000 1.168 388 I CA 0.047 61.235 61.300 -0.186 0.000 1.424 388 I CB 0.372 38.224 38.000 -0.247 0.000 1.377 388 I HN 0.219 nan 8.210 nan 0.000 0.560 389 N N 7.790 126.384 118.700 -0.176 0.000 2.439 389 N HA 0.105 4.845 4.740 0.000 0.000 0.243 389 N C 0.610 176.065 175.510 -0.092 0.000 1.088 389 N CA -0.268 52.723 53.050 -0.098 0.000 0.940 389 N CB 0.798 39.236 38.487 -0.082 0.000 1.180 389 N HN 0.755 nan 8.380 nan 0.000 0.505 390 M N 2.145 121.724 119.600 -0.035 0.000 2.557 390 M HA -0.102 4.378 4.480 0.000 0.000 0.259 390 M C 2.055 178.529 176.300 0.290 0.000 1.086 390 M CA 0.904 56.271 55.300 0.111 0.000 1.096 390 M CB 0.092 32.795 32.600 0.172 0.000 1.424 390 M HN 0.466 nan 8.290 nan 0.000 0.488 391 K N -0.171 120.340 120.400 0.185 0.000 2.103 391 K HA -0.076 4.244 4.320 0.000 0.000 0.204 391 K C 0.525 177.241 176.600 0.194 0.000 1.052 391 K CA 0.730 57.120 56.287 0.173 0.000 0.945 391 K CB 0.113 32.688 32.500 0.125 0.000 0.722 391 K HN 0.280 nan 8.250 nan 0.000 0.443 392 H N -0.181 118.947 119.070 0.097 0.000 2.722 392 H HA -0.056 4.500 4.556 0.000 0.000 0.328 392 H C 0.416 175.849 175.328 0.175 0.000 1.067 392 H CA 0.245 56.339 56.048 0.076 0.000 1.447 392 H CB 0.828 30.583 29.762 -0.013 0.000 1.469 392 H HN 0.143 nan 8.280 nan 0.000 0.544 393 F N 3.249 123.192 119.950 -0.013 0.000 2.416 393 F HA -0.048 4.479 4.527 0.000 0.000 0.296 393 F C 1.975 177.807 175.800 0.053 0.000 1.099 393 F CA 0.483 58.478 58.000 -0.009 0.000 1.427 393 F CB 0.331 38.965 39.000 -0.609 0.000 1.079 393 F HN 0.524 nan 8.300 nan 0.000 0.536 394 E N 0.267 120.464 120.200 -0.006 0.000 2.153 394 E HA -0.185 4.165 4.350 0.000 0.000 0.194 394 E C 2.431 178.944 176.600 -0.145 0.000 0.988 394 E CA 1.347 57.702 56.400 -0.075 0.000 0.811 394 E CB -0.573 29.174 29.700 0.079 0.000 0.746 394 E HN 0.533 nan 8.360 nan 0.000 0.466 395 S N 0.063 115.682 115.700 -0.135 0.000 2.382 395 S HA -0.118 4.352 4.470 0.000 0.000 0.228 395 S C 1.992 176.378 174.600 -0.357 0.000 1.027 395 S CA 0.764 58.804 58.200 -0.267 0.000 0.991 395 S CB -0.661 62.328 63.200 -0.351 0.000 0.823 395 S HN 0.155 nan 8.310 nan 0.000 0.469 396 F N 1.893 121.667 119.950 -0.293 0.000 2.206 396 F HA 0.220 4.747 4.527 0.000 0.000 0.298 396 F C 2.642 178.233 175.800 -0.348 0.000 1.090 396 F CA 0.816 58.626 58.000 -0.317 0.000 1.323 396 F CB -0.215 38.529 39.000 -0.426 0.000 1.028 396 F HN 0.105 nan 8.300 nan 0.000 0.492 397 K N 0.248 120.423 120.400 -0.375 0.000 2.025 397 K HA -0.129 4.191 4.320 0.000 0.000 0.207 397 K C 2.128 178.624 176.600 -0.173 0.000 1.049 397 K CA 1.309 57.310 56.287 -0.476 0.000 0.933 397 K CB -0.162 31.946 32.500 -0.654 0.000 0.714 397 K HN 0.144 nan 8.250 nan 0.000 0.438 398 R N 0.130 120.553 120.500 -0.127 0.000 2.148 398 R HA -0.041 4.299 4.340 0.000 0.000 0.227 398 R C 2.191 178.509 176.300 0.030 0.000 1.103 398 R CA 1.043 57.123 56.100 -0.034 0.000 0.983 398 R CB -0.168 30.102 30.300 -0.050 0.000 0.874 398 R HN 0.174 nan 8.270 nan 0.000 0.451 399 A N 1.064 123.888 122.820 0.006 0.000 1.969 399 A HA -0.149 4.171 4.320 0.000 0.000 0.218 399 A C 1.442 179.134 177.584 0.179 0.000 1.169 399 A CA 1.430 53.509 52.037 0.070 0.000 0.635 399 A CB -0.164 18.843 19.000 0.012 0.000 0.810 399 A HN 0.149 nan 8.150 nan 0.000 0.445 400 D N 0.057 120.555 120.400 0.164 0.000 2.183 400 D HA -0.087 4.553 4.640 0.000 0.000 0.203 400 D C 1.856 178.251 176.300 0.159 0.000 0.969 400 D CA 0.783 54.900 54.000 0.195 0.000 0.842 400 D CB -0.124 40.832 40.800 0.260 0.000 0.957 400 D HN 0.327 nan 8.370 nan 0.000 0.484 401 I N 0.513 121.168 120.570 0.142 0.000 2.226 401 I HA -0.259 3.911 4.170 0.000 0.000 0.245 401 I C 2.384 178.563 176.117 0.104 0.000 1.100 401 I CA 0.956 62.303 61.300 0.078 0.000 1.374 401 I CB -1.275 36.765 38.000 0.066 0.000 1.057 401 I HN 0.069 nan 8.210 nan 0.000 0.413 402 Y N 2.090 122.447 120.300 0.094 0.000 2.181 402 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 402 Y C 2.596 178.655 175.900 0.265 0.000 1.146 402 Y CA 1.941 60.160 58.100 0.197 0.000 1.164 402 Y CB -0.107 38.463 38.460 0.184 0.000 0.982 402 Y HN 0.093 nan 8.280 nan 0.000 0.515 403 A N 0.365 123.331 122.820 0.243 0.000 1.969 403 A HA -0.167 4.153 4.320 0.000 0.000 0.218 403 A C 2.377 180.076 177.584 0.192 0.000 1.169 403 A CA 1.583 53.768 52.037 0.247 0.000 0.635 403 A CB -0.743 18.427 19.000 0.283 0.000 0.810 403 A HN 0.622 nan 8.150 nan 0.000 0.445 404 M N -0.422 119.222 119.600 0.073 0.000 2.254 404 M HA -0.078 4.402 4.480 0.000 0.000 0.265 404 M C 2.043 178.287 176.300 -0.095 0.000 1.066 404 M CA 1.437 56.716 55.300 -0.035 0.000 1.123 404 M CB -0.444 32.047 32.600 -0.181 0.000 1.388 404 M HN 0.476 nan 8.290 nan 0.000 0.425 405 G N 0.334 109.076 108.800 -0.095 0.000 2.422 405 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 405 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 405 G C 1.390 176.471 174.900 0.302 0.000 1.140 405 G CA 0.370 45.401 45.100 -0.115 0.000 0.775 405 G HN 0.432 nan 8.290 nan 0.000 0.545 406 L N 0.228 121.704 121.223 0.423 0.000 2.156 406 L HA -0.012 4.328 4.340 0.000 0.000 0.208 406 L C 2.878 180.102 176.870 0.591 0.000 1.095 406 L CA 0.222 55.334 54.840 0.453 0.000 0.770 406 L CB -0.308 41.834 42.059 0.138 0.000 0.914 406 L HN 0.062 nan 8.230 nan 0.000 0.439 407 V N -0.880 119.360 119.914 0.543 0.000 2.379 407 V HA -0.245 3.875 4.120 0.000 0.000 0.245 407 V C 2.189 178.613 176.094 0.549 0.000 1.044 407 V CA 1.710 64.325 62.300 0.524 0.000 1.036 407 V CB -0.514 31.535 31.823 0.376 0.000 0.664 407 V HN 0.293 nan 8.190 nan 0.000 0.453 408 F N -1.262 118.841 119.950 0.256 0.000 2.269 408 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 408 F C 2.184 178.158 175.800 0.291 0.000 1.082 408 F CA 1.548 59.662 58.000 0.189 0.000 1.360 408 F CB -0.177 38.876 39.000 0.090 0.000 1.041 408 F HN 0.320 nan 8.300 nan 0.000 0.512 409 W N 2.109 123.656 121.300 0.412 0.000 2.381 409 W HA -0.188 4.472 4.660 -0.000 0.000 0.301 409 W C 2.425 179.195 176.519 0.418 0.000 1.205 409 W CA 1.950 59.567 57.345 0.453 0.000 1.285 409 W CB -0.324 29.431 29.460 0.491 0.000 1.133 409 W HN 0.140 nan 8.180 nan 0.000 0.521 410 E N -0.212 120.178 120.200 0.317 0.000 2.216 410 E HA -0.163 4.187 4.350 0.000 0.000 0.192 410 E C 2.043 178.699 176.600 0.093 0.000 0.988 410 E CA 1.378 57.819 56.400 0.068 0.000 0.834 410 E CB -0.788 29.119 29.700 0.344 0.000 0.772 410 E HN 0.399 nan 8.360 nan 0.000 0.479 411 I N 2.088 122.717 120.570 0.099 0.000 2.163 411 I HA -0.202 3.968 4.170 0.000 0.000 0.240 411 I C 2.687 178.719 176.117 -0.141 0.000 1.081 411 I CA 1.340 62.629 61.300 -0.019 0.000 1.353 411 I CB -0.281 37.672 38.000 -0.078 0.000 1.054 411 I HN 0.160 nan 8.210 nan 0.000 0.407 412 A N 0.342 123.033 122.820 -0.215 0.000 2.066 412 A HA -0.178 4.142 4.320 0.000 0.000 0.218 412 A C 2.285 179.516 177.584 -0.588 0.000 1.157 412 A CA 1.310 53.057 52.037 -0.484 0.000 0.670 412 A CB -0.515 18.082 19.000 -0.672 0.000 0.804 412 A HN 0.293 nan 8.150 nan 0.000 0.453 413 R N -0.238 120.110 120.500 -0.255 0.000 2.075 413 R HA 0.003 4.343 4.340 0.000 0.000 0.232 413 R C 1.944 178.192 176.300 -0.087 0.000 1.126 413 R CA 1.282 57.335 56.100 -0.079 0.000 0.963 413 R CB -0.200 29.966 30.300 -0.224 0.000 0.858 413 R HN 0.260 nan 8.270 nan 0.000 0.435 414 R N -0.358 120.088 120.500 -0.091 0.000 2.313 414 R HA 0.042 4.382 4.340 0.000 0.000 0.199 414 R C -0.116 176.105 176.300 -0.131 0.000 0.958 414 R CA 0.145 56.202 56.100 -0.073 0.000 1.047 414 R CB -0.846 29.409 30.300 -0.077 0.000 0.955 414 R HN 0.215 nan 8.270 nan 0.000 0.481 415 C N 1.904 121.094 119.300 -0.183 0.000 2.624 415 C HA 0.207 4.667 4.460 0.000 0.000 0.397 415 C C 0.824 175.727 174.990 -0.144 0.000 1.331 415 C CA -0.145 58.754 59.018 -0.199 0.000 1.716 415 C CB -0.511 27.062 27.740 -0.280 0.000 2.452 415 C HN 0.253 nan 8.230 nan 0.000 0.586 416 S N 4.962 120.592 115.700 -0.115 0.000 2.429 416 S HA 0.690 5.160 4.470 0.000 0.000 0.302 416 S C -0.482 174.089 174.600 -0.049 0.000 1.115 416 S CA -0.602 57.575 58.200 -0.038 0.000 1.095 416 S CB 0.194 63.362 63.200 -0.054 0.000 0.987 416 S HN 0.637 nan 8.310 nan 0.000 0.474 417 I N 4.470 125.022 120.570 -0.030 0.000 2.620 417 I HA 0.444 4.614 4.170 0.000 0.000 0.280 417 I C 0.867 176.978 176.117 -0.011 0.000 1.143 417 I CA -0.241 61.037 61.300 -0.036 0.000 1.163 417 I CB 0.920 38.888 38.000 -0.054 0.000 1.461 417 I HN 0.871 nan 8.210 nan 0.000 0.530 418 G N 2.638 111.437 108.800 -0.003 0.000 2.325 418 G HA2 0.103 4.063 3.960 0.000 0.000 0.248 418 G HA3 0.103 4.063 3.960 0.000 0.000 0.248 418 G C 0.876 175.790 174.900 0.023 0.000 1.108 418 G CA 0.037 45.141 45.100 0.005 0.000 0.881 418 G HN 1.326 nan 8.290 nan 0.000 0.494 419 G N -1.035 107.801 108.800 0.059 0.000 2.336 419 G HA2 -0.122 3.838 3.960 0.000 0.000 0.233 419 G HA3 -0.122 3.838 3.960 0.000 0.000 0.233 419 G C 0.737 175.704 174.900 0.112 0.000 1.053 419 G CA 0.527 45.687 45.100 0.100 0.000 0.625 419 G HN 2.232 nan 8.290 nan 0.000 0.511 420 I N 1.690 122.290 120.570 0.050 0.000 2.483 420 I HA 0.610 4.780 4.170 0.000 0.000 0.291 420 I C 0.355 176.504 176.117 0.054 0.000 1.112 420 I CA -0.294 61.004 61.300 -0.003 0.000 1.350 420 I CB -0.120 37.879 38.000 -0.002 0.000 1.419 420 I HN 0.497 nan 8.210 nan 0.000 0.523 421 H N 2.709 121.762 119.070 -0.028 0.000 3.046 421 H HA 0.633 5.189 4.556 0.000 0.000 0.361 421 H C -1.454 173.862 175.328 -0.019 0.000 1.235 421 H CA -1.028 54.997 56.048 -0.038 0.000 1.146 421 H CB 1.022 30.747 29.762 -0.063 0.000 1.859 421 H HN 0.540 nan 8.280 nan 0.000 0.548 422 E N 1.084 121.329 120.200 0.075 0.000 2.227 422 E HA 0.228 4.578 4.350 0.000 0.000 0.268 422 E C -0.972 175.654 176.600 0.043 0.000 0.990 422 E CA -0.700 55.713 56.400 0.021 0.000 0.856 422 E CB 1.068 30.788 29.700 0.033 0.000 1.159 422 E HN 0.492 nan 8.360 nan 0.000 0.401 423 D N 0.866 121.261 120.400 -0.007 0.000 2.424 423 D HA -0.026 4.614 4.640 0.000 0.000 0.244 423 D C -0.877 175.395 176.300 -0.046 0.000 1.134 423 D CA 0.039 54.034 54.000 -0.008 0.000 0.881 423 D CB 0.212 40.988 40.800 -0.040 0.000 1.191 423 D HN 0.302 nan 8.370 nan 0.000 0.445 424 Y N 2.927 123.149 120.300 -0.130 0.000 2.569 424 Y HA 0.105 4.655 4.550 0.000 0.000 0.332 424 Y C -0.412 175.388 175.900 -0.166 0.000 1.120 424 Y CA 0.486 58.493 58.100 -0.155 0.000 1.416 424 Y CB 0.151 38.517 38.460 -0.156 0.000 1.210 424 Y HN 0.214 nan 8.280 nan 0.000 0.528 425 Q N 5.787 125.137 119.800 -0.749 0.000 2.379 425 Q HA 0.375 4.715 4.340 0.000 0.000 0.278 425 Q C -1.069 174.686 176.000 -0.408 0.000 1.068 425 Q CA -0.982 54.440 55.803 -0.634 0.000 0.816 425 Q CB 2.641 30.811 28.738 -0.947 0.000 1.387 425 Q HN 0.796 nan 8.270 nan 0.000 0.413 426 L N 2.437 123.590 121.223 -0.117 0.000 2.464 426 L HA 0.303 4.643 4.340 0.000 0.000 0.264 426 L C -1.998 175.011 176.870 0.231 0.000 1.199 426 L CA -1.507 53.418 54.840 0.141 0.000 0.818 426 L CB 0.119 42.300 42.059 0.202 0.000 1.102 426 L HN 0.280 nan 8.230 nan 0.000 0.473 427 P HA 0.013 nan 4.420 nan 0.000 0.268 427 P C -1.118 176.030 177.300 -0.253 0.000 1.204 427 P CA 0.143 62.965 63.100 -0.464 0.000 0.768 427 P CB 0.086 31.392 31.700 -0.656 0.000 0.842 428 Y N -0.088 120.019 120.300 -0.323 0.000 3.477 428 Y HA -0.290 4.260 4.550 -0.000 0.000 0.216 428 Y C 1.346 177.154 175.900 -0.153 0.000 1.296 428 Y CA 0.452 58.385 58.100 -0.279 0.000 1.535 428 Y CB -3.114 35.180 38.460 -0.278 0.000 1.482 428 Y HN 0.492 nan 8.280 nan 0.000 0.597 429 Y N -0.329 119.960 120.300 -0.020 0.000 2.224 429 Y HA -0.131 4.419 4.550 0.000 0.000 0.289 429 Y C 1.765 177.678 175.900 0.022 0.000 1.146 429 Y CA 1.634 59.747 58.100 0.022 0.000 1.182 429 Y CB -0.472 38.014 38.460 0.042 0.000 0.983 429 Y HN 0.371 nan 8.280 nan 0.000 0.524 430 D N 0.274 120.304 120.400 -0.616 0.000 2.216 430 D HA -0.068 4.572 4.640 0.000 0.000 0.208 430 D C 1.680 177.857 176.300 -0.204 0.000 0.960 430 D CA 0.808 54.576 54.000 -0.385 0.000 0.861 430 D CB -0.647 39.832 40.800 -0.535 0.000 0.985 430 D HN 0.420 nan 8.370 nan 0.000 0.493 431 L N 0.116 121.222 121.223 -0.195 0.000 2.109 431 L HA 0.121 4.461 4.340 0.000 0.000 0.207 431 L C 0.615 177.441 176.870 -0.073 0.000 1.086 431 L CA 0.447 55.224 54.840 -0.106 0.000 0.760 431 L CB 0.185 42.206 42.059 -0.064 0.000 0.910 431 L HN 0.045 nan 8.230 nan 0.000 0.437 432 V N 0.102 119.987 119.914 -0.048 0.000 2.604 432 V HA 0.414 4.534 4.120 0.000 0.000 0.305 432 V C -2.071 174.023 176.094 0.001 0.000 1.043 432 V CA -1.677 60.602 62.300 -0.035 0.000 0.888 432 V CB 2.402 34.189 31.823 -0.060 0.000 0.995 432 V HN -0.071 nan 8.190 nan 0.000 0.429 433 P HA 0.347 nan 4.420 nan 0.000 0.297 433 P C -0.582 176.743 177.300 0.041 0.000 1.307 433 P CA -0.523 62.594 63.100 0.028 0.000 0.773 433 P CB 0.574 32.285 31.700 0.018 0.000 1.265 434 S N -0.510 115.222 115.700 0.053 0.000 2.537 434 S HA 0.066 4.536 4.470 0.000 0.000 0.286 434 S C 0.030 174.654 174.600 0.041 0.000 1.299 434 S CA 0.564 58.799 58.200 0.058 0.000 1.067 434 S CB -1.243 61.995 63.200 0.064 0.000 0.864 434 S HN 0.728 nan 8.310 nan 0.000 0.494 435 D N 1.602 122.026 120.400 0.041 0.000 3.357 435 D HA -0.105 4.535 4.640 0.000 0.000 0.238 435 D C -2.433 173.879 176.300 0.020 0.000 1.126 435 D CA -0.036 53.982 54.000 0.030 0.000 0.984 435 D CB -0.247 40.568 40.800 0.025 0.000 0.925 435 D HN 0.274 nan 8.370 nan 0.000 0.414 436 P HA 0.317 nan 4.420 nan 0.000 0.282 436 P C -0.372 176.925 177.300 -0.004 0.000 1.259 436 P CA -0.699 62.400 63.100 -0.002 0.000 0.826 436 P CB 1.504 33.193 31.700 -0.018 0.000 1.064 437 S N -0.058 115.635 115.700 -0.013 0.000 2.669 437 S HA 0.208 4.678 4.470 0.000 0.000 0.270 437 S C 1.361 175.948 174.600 -0.022 0.000 1.225 437 S CA -0.654 57.540 58.200 -0.011 0.000 0.991 437 S CB 0.197 63.390 63.200 -0.012 0.000 0.987 437 S HN 0.175 nan 8.310 nan 0.000 0.552 438 V N 0.837 120.742 119.914 -0.015 0.000 2.358 438 V HA -0.132 3.988 4.120 0.000 0.000 0.246 438 V C 2.733 178.803 176.094 -0.040 0.000 1.047 438 V CA 2.199 64.486 62.300 -0.022 0.000 1.035 438 V CB -1.223 30.596 31.823 -0.006 0.000 0.658 438 V HN 1.008 nan 8.190 nan 0.000 0.452 439 E N -0.025 120.154 120.200 -0.035 0.000 2.106 439 E HA -0.226 4.124 4.350 0.000 0.000 0.192 439 E C 2.260 178.825 176.600 -0.057 0.000 0.984 439 E CA 1.266 57.640 56.400 -0.042 0.000 0.806 439 E CB 0.008 29.689 29.700 -0.031 0.000 0.750 439 E HN 0.689 nan 8.360 nan 0.000 0.458 440 E N -0.342 119.824 120.200 -0.057 0.000 2.072 440 E HA -0.153 4.197 4.350 0.000 0.000 0.191 440 E C 2.007 178.542 176.600 -0.109 0.000 0.985 440 E CA 0.808 57.165 56.400 -0.071 0.000 0.801 440 E CB 0.058 29.724 29.700 -0.056 0.000 0.750 440 E HN 0.261 nan 8.360 nan 0.000 0.452 441 M N 0.060 119.588 119.600 -0.121 0.000 2.319 441 M HA -0.068 4.412 4.480 0.000 0.000 0.265 441 M C 2.120 178.302 176.300 -0.197 0.000 1.068 441 M CA 1.081 56.268 55.300 -0.188 0.000 1.118 441 M CB -0.507 31.994 32.600 -0.164 0.000 1.395 441 M HN 0.010 nan 8.290 nan 0.000 0.435 442 R N 0.441 120.859 120.500 -0.136 0.000 2.115 442 R HA -0.114 4.226 4.340 0.000 0.000 0.230 442 R C 1.939 178.166 176.300 -0.123 0.000 1.111 442 R CA 1.190 57.217 56.100 -0.122 0.000 0.976 442 R CB 0.140 30.389 30.300 -0.087 0.000 0.870 442 R HN 0.287 nan 8.270 nan 0.000 0.445 443 K N -0.499 119.833 120.400 -0.115 0.000 2.211 443 K HA -0.055 4.265 4.320 0.000 0.000 0.203 443 K C 1.820 178.348 176.600 -0.120 0.000 1.050 443 K CA 1.096 57.323 56.287 -0.101 0.000 0.945 443 K CB 0.275 32.725 32.500 -0.084 0.000 0.732 443 K HN 0.051 nan 8.250 nan 0.000 0.451 444 V N 0.038 119.850 119.914 -0.170 0.000 2.374 444 V HA -0.126 3.994 4.120 0.000 0.000 0.241 444 V C 2.074 178.039 176.094 -0.215 0.000 1.034 444 V CA 1.025 63.205 62.300 -0.201 0.000 1.037 444 V CB 0.042 31.696 31.823 -0.281 0.000 0.682 444 V HN -0.007 nan 8.190 nan 0.000 0.463 445 V N -0.770 118.976 119.914 -0.279 0.000 2.346 445 V HA -0.165 3.955 4.120 0.000 0.000 0.244 445 V C 2.398 178.401 176.094 -0.151 0.000 1.037 445 V CA 1.997 64.156 62.300 -0.234 0.000 1.029 445 V CB -0.601 31.048 31.823 -0.289 0.000 0.663 445 V HN 0.592 nan 8.190 nan 0.000 0.454 446 C N -0.338 118.876 119.300 -0.142 0.000 2.564 446 C HA 0.034 4.494 4.460 0.000 0.000 0.281 446 C C 2.677 177.617 174.990 -0.084 0.000 1.314 446 C CA 0.222 59.175 59.018 -0.109 0.000 1.706 446 C CB -0.576 27.100 27.740 -0.106 0.000 2.109 446 C HN 0.570 nan 8.230 nan 0.000 0.502 447 E N 0.854 121.005 120.200 -0.083 0.000 2.015 447 E HA -0.201 4.149 4.350 0.000 0.000 0.191 447 E C 2.145 178.710 176.600 -0.058 0.000 0.991 447 E CA 1.140 57.500 56.400 -0.066 0.000 0.802 447 E CB -0.221 29.440 29.700 -0.064 0.000 0.759 447 E HN 0.635 nan 8.360 nan 0.000 0.447 448 Q N 0.076 119.837 119.800 -0.066 0.000 2.389 448 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 448 Q C 0.017 175.988 176.000 -0.048 0.000 0.944 448 Q CA 0.176 55.946 55.803 -0.055 0.000 0.908 448 Q CB 0.300 29.002 28.738 -0.060 0.000 1.002 448 Q HN 0.044 nan 8.270 nan 0.000 0.493 449 K N 0.001 120.368 120.400 -0.054 0.000 3.069 449 K HA -0.181 4.139 4.320 0.000 0.000 0.267 449 K C -0.979 175.604 176.600 -0.028 0.000 1.082 449 K CA 0.288 56.552 56.287 -0.038 0.000 0.782 449 K CB -1.699 30.791 32.500 -0.017 0.000 1.230 449 K HN 0.178 nan 8.250 nan 0.000 0.488 450 L N 0.463 121.661 121.223 -0.041 0.000 2.349 450 L HA 0.348 4.688 4.340 0.000 0.000 0.275 450 L C 0.639 177.518 176.870 0.016 0.000 1.115 450 L CA -0.239 54.586 54.840 -0.025 0.000 0.820 450 L CB 0.920 42.964 42.059 -0.026 0.000 1.135 450 L HN 0.068 nan 8.230 nan 0.000 0.445 451 R N 2.430 122.868 120.500 -0.103 0.000 2.854 451 R HA 0.527 4.867 4.340 0.000 0.000 0.271 451 R C -2.527 173.350 176.300 -0.706 0.000 0.994 451 R CA -1.827 54.039 56.100 -0.391 0.000 0.945 451 R CB 1.145 31.221 30.300 -0.374 0.000 1.194 451 R HN 0.246 nan 8.270 nan 0.000 0.476 452 P HA 0.027 nan 4.420 nan 0.000 0.265 452 P C -0.911 176.068 177.300 -0.536 0.000 1.193 452 P CA -0.104 62.238 63.100 -1.264 0.000 0.765 452 P CB 0.385 30.782 31.700 -2.171 0.000 0.823 453 N N 2.506 121.076 118.700 -0.217 0.000 2.483 453 N HA 0.083 4.823 4.740 0.000 0.000 0.264 453 N C -0.663 174.906 175.510 0.098 0.000 1.197 453 N CA 0.187 53.230 53.050 -0.011 0.000 0.927 453 N CB -0.137 38.357 38.487 0.012 0.000 1.065 453 N HN 0.253 nan 8.380 nan 0.000 0.461 454 I N 5.157 125.684 120.570 -0.071 0.000 2.306 454 I HA 0.306 4.476 4.170 0.000 0.000 0.288 454 I C -1.861 173.986 176.117 -0.451 0.000 1.036 454 I CA -1.957 59.111 61.300 -0.386 0.000 1.221 454 I CB 1.145 38.991 38.000 -0.256 0.000 1.385 454 I HN 0.460 nan 8.210 nan 0.000 0.472 455 P HA 0.147 nan 4.420 nan 0.000 0.270 455 P C 0.135 177.334 177.300 -0.168 0.000 1.223 455 P CA -0.233 62.682 63.100 -0.310 0.000 0.785 455 P CB 0.606 32.208 31.700 -0.164 0.000 0.923 456 N N 0.985 119.677 118.700 -0.013 0.000 2.309 456 N HA -0.138 4.602 4.740 0.000 0.000 0.182 456 N C 1.516 177.101 175.510 0.125 0.000 1.018 456 N CA 0.899 53.978 53.050 0.048 0.000 0.876 456 N CB -0.556 37.952 38.487 0.036 0.000 0.972 456 N HN 0.507 nan 8.380 nan 0.000 0.434 457 R N -0.726 119.889 120.500 0.191 0.000 2.237 457 R HA -0.031 4.309 4.340 0.000 0.000 0.219 457 R C 0.928 177.402 176.300 0.290 0.000 1.080 457 R CA 0.742 56.972 56.100 0.217 0.000 0.995 457 R CB -0.665 29.750 30.300 0.191 0.000 0.875 457 R HN 0.160 nan 8.270 nan 0.000 0.462 458 W N 1.412 122.718 121.300 0.011 0.000 2.595 458 W HA 0.064 4.724 4.660 0.000 0.000 0.257 458 W C 1.565 178.089 176.519 0.009 0.000 1.267 458 W CA 0.258 57.608 57.345 0.008 0.000 1.300 458 W CB -0.159 29.312 29.460 0.018 0.000 1.120 458 W HN 0.157 nan 8.180 nan 0.000 0.618 459 Q N -0.051 119.881 119.800 0.220 0.000 2.444 459 Q HA -0.030 4.310 4.340 0.000 0.000 0.206 459 Q C 2.090 178.140 176.000 0.082 0.000 0.948 459 Q CA 1.185 57.065 55.803 0.129 0.000 0.946 459 Q CB -0.356 28.442 28.738 0.099 0.000 1.027 459 Q HN 0.418 nan 8.270 nan 0.000 0.513 460 S N 0.215 115.960 115.700 0.074 0.000 2.335 460 S HA -0.080 4.390 4.470 0.000 0.000 0.217 460 S C 1.508 176.119 174.600 0.019 0.000 1.032 460 S CA 0.679 58.903 58.200 0.040 0.000 0.985 460 S CB -0.625 62.594 63.200 0.032 0.000 0.896 460 S HN 0.471 nan 8.310 nan 0.000 0.445 461 C N 0.460 119.762 119.300 0.003 0.000 2.401 461 C HA 0.781 5.241 4.460 0.000 0.000 0.356 461 C C 1.560 176.544 174.990 -0.011 0.000 1.192 461 C CA -0.484 58.526 59.018 -0.015 0.000 2.028 461 C CB 1.347 29.062 27.740 -0.041 0.000 2.344 461 C HN 0.520 nan 8.230 nan 0.000 0.525 462 E N 1.235 121.427 120.200 -0.015 0.000 2.051 462 E HA -0.060 4.290 4.350 0.000 0.000 0.192 462 E C 2.159 178.746 176.600 -0.021 0.000 0.991 462 E CA 2.234 58.628 56.400 -0.010 0.000 0.799 462 E CB -0.425 29.269 29.700 -0.011 0.000 0.748 462 E HN 0.858 nan 8.360 nan 0.000 0.449 463 A N 0.572 123.362 122.820 -0.049 0.000 1.908 463 A HA -0.157 4.163 4.320 0.000 0.000 0.218 463 A C 2.151 179.677 177.584 -0.098 0.000 1.181 463 A CA 1.337 53.328 52.037 -0.076 0.000 0.627 463 A CB -0.622 18.317 19.000 -0.102 0.000 0.818 463 A HN 0.349 nan 8.150 nan 0.000 0.445 464 L N -1.030 120.120 121.223 -0.121 0.000 2.156 464 L HA -0.024 4.316 4.340 0.000 0.000 0.208 464 L C 2.546 179.436 176.870 0.034 0.000 1.095 464 L CA 1.693 56.433 54.840 -0.168 0.000 0.770 464 L CB -0.985 40.913 42.059 -0.268 0.000 0.914 464 L HN 0.511 nan 8.230 nan 0.000 0.439 465 R N -0.821 119.712 120.500 0.055 0.000 2.073 465 R HA -0.082 4.258 4.340 0.000 0.000 0.229 465 R C 2.250 178.600 176.300 0.082 0.000 1.120 465 R CA 0.882 57.041 56.100 0.098 0.000 0.967 465 R CB 0.118 30.458 30.300 0.068 0.000 0.862 465 R HN 0.093 nan 8.270 nan 0.000 0.436 466 V N 0.844 120.785 119.914 0.046 0.000 2.358 466 V HA -0.258 3.862 4.120 0.000 0.000 0.246 466 V C 2.417 178.546 176.094 0.058 0.000 1.047 466 V CA 1.469 63.794 62.300 0.041 0.000 1.035 466 V CB -0.306 31.529 31.823 0.021 0.000 0.658 466 V HN 0.368 nan 8.190 nan 0.000 0.452 467 M N -0.222 119.412 119.600 0.057 0.000 2.159 467 M HA -0.153 4.327 4.480 0.000 0.000 0.263 467 M C 2.373 178.766 176.300 0.157 0.000 1.063 467 M CA 2.190 57.547 55.300 0.096 0.000 1.110 467 M CB -1.136 31.468 32.600 0.007 0.000 1.374 467 M HN 0.431 nan 8.290 nan 0.000 0.411 468 A N -0.304 122.641 122.820 0.208 0.000 1.969 468 A HA -0.172 4.148 4.320 0.000 0.000 0.218 468 A C 2.277 179.885 177.584 0.040 0.000 1.169 468 A CA 1.633 53.789 52.037 0.198 0.000 0.635 468 A CB -0.543 18.631 19.000 0.290 0.000 0.810 468 A HN 0.467 nan 8.150 nan 0.000 0.445 469 K N -0.327 120.097 120.400 0.040 0.000 2.097 469 K HA -0.032 4.288 4.320 0.000 0.000 0.205 469 K C 1.726 178.294 176.600 -0.053 0.000 1.050 469 K CA 1.315 57.603 56.287 0.002 0.000 0.938 469 K CB -0.253 32.263 32.500 0.027 0.000 0.718 469 K HN 0.507 nan 8.250 nan 0.000 0.442 470 I N 0.641 121.188 120.570 -0.039 0.000 2.202 470 I HA -0.276 3.894 4.170 0.000 0.000 0.242 470 I C 2.432 178.400 176.117 -0.248 0.000 1.091 470 I CA 1.103 62.355 61.300 -0.081 0.000 1.368 470 I CB -0.151 37.864 38.000 0.024 0.000 1.058 470 I HN 0.170 nan 8.210 nan 0.000 0.410 471 M N -0.074 119.334 119.600 -0.321 0.000 2.082 471 M HA -0.250 4.230 4.480 0.000 0.000 0.258 471 M C 2.454 178.136 176.300 -1.029 0.000 1.069 471 M CA 1.981 56.796 55.300 -0.809 0.000 1.102 471 M CB -0.348 31.791 32.600 -0.768 0.000 1.336 471 M HN 0.061 nan 8.290 nan 0.000 0.404 472 R N -0.378 119.805 120.500 -0.528 0.000 2.148 472 R HA -0.083 4.257 4.340 0.000 0.000 0.223 472 R C 1.531 177.520 176.300 -0.518 0.000 1.088 472 R CA 0.917 56.829 56.100 -0.312 0.000 0.985 472 R CB -0.094 30.137 30.300 -0.114 0.000 0.880 472 R HN 0.488 nan 8.270 nan 0.000 0.451 473 E N -0.998 118.900 120.200 -0.503 0.000 2.489 473 E HA -0.047 4.303 4.350 0.000 0.000 0.193 473 E C 0.960 177.257 176.600 -0.506 0.000 1.057 473 E CA 0.119 56.160 56.400 -0.599 0.000 0.866 473 E CB 0.369 29.977 29.700 -0.154 0.000 0.916 473 E HN 0.315 nan 8.360 nan 0.000 0.500 474 C N -0.491 118.548 119.300 -0.435 0.000 3.097 474 C HA 0.112 4.572 4.460 0.000 0.000 0.335 474 C C 0.958 175.991 174.990 0.072 0.000 1.283 474 C CA -0.631 58.264 59.018 -0.204 0.000 1.778 474 C CB -0.290 27.272 27.740 -0.297 0.000 2.365 474 C HN 0.548 nan 8.230 nan 0.000 0.627 475 W N 0.971 122.223 121.300 -0.080 0.000 3.364 475 W HA 0.355 5.015 4.660 -0.000 0.000 0.397 475 W C 0.240 176.819 176.519 0.100 0.000 1.107 475 W CA -1.440 55.990 57.345 0.142 0.000 1.892 475 W CB -1.591 27.897 29.460 0.046 0.000 1.027 475 W HN 0.392 nan 8.180 nan 0.000 0.761 476 Y N 0.297 120.765 120.300 0.280 0.000 2.457 476 Y HA 0.148 4.698 4.550 0.000 0.000 0.341 476 Y C 1.770 177.707 175.900 0.061 0.000 1.240 476 Y CA 0.204 58.386 58.100 0.136 0.000 1.437 476 Y CB 0.831 39.337 38.460 0.076 0.000 1.328 476 Y HN -0.027 nan 8.280 nan 0.000 0.588 477 A N 2.267 125.210 122.820 0.205 0.000 1.968 477 A HA -0.140 4.180 4.320 0.000 0.000 0.217 477 A C 0.957 178.543 177.584 0.003 0.000 1.169 477 A CA 0.722 52.788 52.037 0.049 0.000 0.638 477 A CB -0.316 18.700 19.000 0.028 0.000 0.812 477 A HN 0.774 nan 8.150 nan 0.000 0.446 478 N N -0.325 118.385 118.700 0.018 0.000 2.479 478 N HA 0.269 5.009 4.740 0.000 0.000 0.285 478 N C 1.096 176.603 175.510 -0.005 0.000 1.075 478 N CA 0.496 53.525 53.050 -0.035 0.000 0.967 478 N CB 1.525 39.963 38.487 -0.081 0.000 1.137 478 N HN 0.070 nan 8.380 nan 0.000 0.472 479 G N 2.641 111.414 108.800 -0.044 0.000 2.414 479 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 479 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 479 G C 1.333 176.223 174.900 -0.018 0.000 1.188 479 G CA 1.004 46.083 45.100 -0.036 0.000 0.783 479 G HN 0.703 nan 8.290 nan 0.000 0.537 480 A N 1.078 123.867 122.820 -0.051 0.000 1.978 480 A HA 0.250 4.570 4.320 0.000 0.000 0.220 480 A C 2.724 180.289 177.584 -0.032 0.000 1.170 480 A CA 2.165 54.175 52.037 -0.045 0.000 0.636 480 A CB -0.610 18.350 19.000 -0.066 0.000 0.810 480 A HN 0.796 nan 8.150 nan 0.000 0.448 481 A N -0.358 122.424 122.820 -0.063 0.000 2.015 481 A HA 0.020 4.340 4.320 0.000 0.000 0.219 481 A C 1.473 179.110 177.584 0.089 0.000 1.163 481 A CA 0.347 52.301 52.037 -0.138 0.000 0.646 481 A CB -0.224 18.494 19.000 -0.470 0.000 0.806 481 A HN 0.568 nan 8.150 nan 0.000 0.448 482 R N -0.555 120.088 120.500 0.239 0.000 2.784 482 R HA 0.361 4.701 4.340 0.000 0.000 0.266 482 R C -0.318 176.075 176.300 0.154 0.000 1.044 482 R CA -0.327 55.950 56.100 0.295 0.000 1.151 482 R CB 0.222 30.641 30.300 0.199 0.000 1.037 482 R HN 0.356 nan 8.270 nan 0.000 0.478 483 L N 0.797 122.086 121.223 0.110 0.000 2.472 483 L HA 0.126 4.466 4.340 0.000 0.000 0.260 483 L C 0.948 177.844 176.870 0.043 0.000 1.209 483 L CA -0.046 54.830 54.840 0.060 0.000 0.817 483 L CB 0.530 42.602 42.059 0.021 0.000 1.106 483 L HN 0.747 nan 8.230 nan 0.000 0.479 484 T N -1.823 112.755 114.554 0.040 0.000 2.934 484 T HA 0.447 4.797 4.350 0.000 0.000 0.283 484 T C 0.941 175.672 174.700 0.051 0.000 1.005 484 T CA -0.294 61.834 62.100 0.047 0.000 1.041 484 T CB 1.692 70.588 68.868 0.046 0.000 1.042 484 T HN 0.625 nan 8.240 nan 0.000 0.505 485 A N 1.061 123.934 122.820 0.090 0.000 1.978 485 A HA 0.029 4.349 4.320 0.000 0.000 0.220 485 A C 2.165 179.781 177.584 0.054 0.000 1.170 485 A CA 1.169 53.255 52.037 0.081 0.000 0.636 485 A CB -0.978 18.113 19.000 0.152 0.000 0.810 485 A HN 0.838 nan 8.150 nan 0.000 0.448 486 L N -1.662 119.596 121.223 0.059 0.000 2.240 486 L HA -0.034 4.306 4.340 0.000 0.000 0.211 486 L C 2.626 179.522 176.870 0.044 0.000 1.106 486 L CA 1.062 55.931 54.840 0.049 0.000 0.793 486 L CB -0.136 41.951 42.059 0.047 0.000 0.927 486 L HN 0.376 nan 8.230 nan 0.000 0.446 487 R N 0.417 120.942 120.500 0.041 0.000 2.075 487 R HA -0.095 4.245 4.340 0.000 0.000 0.232 487 R C 2.024 178.348 176.300 0.039 0.000 1.126 487 R CA 1.585 57.708 56.100 0.038 0.000 0.963 487 R CB -0.370 29.951 30.300 0.035 0.000 0.858 487 R HN 0.270 nan 8.270 nan 0.000 0.435 488 I N 0.651 121.241 120.570 0.034 0.000 2.315 488 I HA -0.216 3.954 4.170 0.000 0.000 0.248 488 I C 2.464 178.630 176.117 0.082 0.000 1.117 488 I CA 1.192 62.520 61.300 0.046 0.000 1.404 488 I CB -0.343 37.648 38.000 -0.016 0.000 1.071 488 I HN 0.172 nan 8.210 nan 0.000 0.419 489 K N 1.607 122.049 120.400 0.069 0.000 2.057 489 K HA -0.225 4.095 4.320 0.000 0.000 0.206 489 K C 2.193 178.829 176.600 0.061 0.000 1.050 489 K CA 1.573 57.904 56.287 0.073 0.000 0.935 489 K CB 0.015 32.553 32.500 0.064 0.000 0.715 489 K HN 0.147 nan 8.250 nan 0.000 0.439 490 K N 0.075 120.506 120.400 0.051 0.000 2.103 490 K HA -0.088 4.232 4.320 0.000 0.000 0.204 490 K C 2.011 178.634 176.600 0.039 0.000 1.052 490 K CA 1.852 58.164 56.287 0.042 0.000 0.945 490 K CB -0.035 32.488 32.500 0.037 0.000 0.722 490 K HN 0.349 nan 8.250 nan 0.000 0.443 491 T N -0.280 114.301 114.554 0.045 0.000 2.821 491 T HA -0.084 4.266 4.350 0.000 0.000 0.267 491 T C 1.786 176.511 174.700 0.041 0.000 1.046 491 T CA 0.573 62.699 62.100 0.042 0.000 1.139 491 T CB -0.141 68.755 68.868 0.047 0.000 0.871 491 T HN 0.012 nan 8.240 nan 0.000 0.454 492 L N 1.261 122.517 121.223 0.054 0.000 2.156 492 L HA 0.087 4.427 4.340 0.000 0.000 0.208 492 L C 2.900 179.782 176.870 0.020 0.000 1.095 492 L CA 1.391 56.256 54.840 0.040 0.000 0.770 492 L CB -1.313 40.786 42.059 0.067 0.000 0.914 492 L HN 0.420 nan 8.230 nan 0.000 0.439 493 S N -0.805 114.911 115.700 0.026 0.000 2.402 493 S HA -0.189 4.281 4.470 0.000 0.000 0.229 493 S C 1.839 176.445 174.600 0.011 0.000 1.021 493 S CA 1.095 59.306 58.200 0.018 0.000 0.974 493 S CB 0.142 63.357 63.200 0.026 0.000 0.800 493 S HN 0.493 nan 8.310 nan 0.000 0.484 494 Q N -0.172 119.636 119.800 0.014 0.000 2.123 494 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 494 Q C 2.108 178.110 176.000 0.003 0.000 0.966 494 Q CA 1.096 56.905 55.803 0.010 0.000 0.845 494 Q CB -0.194 28.552 28.738 0.014 0.000 0.907 494 Q HN 0.434 nan 8.270 nan 0.000 0.439 495 L N 0.622 121.845 121.223 0.001 0.000 2.109 495 L HA -0.136 4.204 4.340 0.000 0.000 0.207 495 L C 2.322 179.180 176.870 -0.020 0.000 1.086 495 L CA 1.715 56.549 54.840 -0.010 0.000 0.760 495 L CB -0.341 41.711 42.059 -0.012 0.000 0.910 495 L HN 0.179 nan 8.230 nan 0.000 0.437 496 S N -1.764 113.924 115.700 -0.020 0.000 2.402 496 S HA -0.223 4.247 4.470 0.000 0.000 0.229 496 S C 1.866 176.453 174.600 -0.022 0.000 1.021 496 S CA 0.959 59.143 58.200 -0.027 0.000 0.974 496 S CB -0.572 62.613 63.200 -0.026 0.000 0.800 496 S HN 0.601 nan 8.310 nan 0.000 0.484 497 Q N 0.672 120.464 119.800 -0.013 0.000 2.291 497 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 497 Q C 2.312 178.305 176.000 -0.012 0.000 0.970 497 Q CA 1.028 56.825 55.803 -0.010 0.000 0.876 497 Q CB -0.207 28.528 28.738 -0.004 0.000 0.935 497 Q HN 0.716 nan 8.270 nan 0.000 0.455 498 Q N 0.523 120.314 119.800 -0.014 0.000 2.167 498 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 498 Q C 0.533 176.522 176.000 -0.018 0.000 0.970 498 Q CA 1.144 56.938 55.803 -0.014 0.000 0.855 498 Q CB 0.373 29.102 28.738 -0.015 0.000 0.911 498 Q HN 0.255 nan 8.270 nan 0.000 0.438 499 E N -1.238 118.948 120.200 -0.023 0.000 2.603 499 E HA 0.277 4.627 4.350 0.000 0.000 0.211 499 E C -0.286 176.298 176.600 -0.027 0.000 0.995 499 E CA 0.248 56.632 56.400 -0.027 0.000 0.990 499 E CB 1.546 31.226 29.700 -0.035 0.000 1.036 499 E HN 0.441 nan 8.360 nan 0.000 0.475 500 G N 0.000 108.786 108.800 -0.023 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 45.087 45.100 -0.022 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925