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_C 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 0.000 176.175 176.117 0.097 0.000 1.063 171 I CA 0.000 61.373 61.300 0.122 0.000 1.566 171 I CB 0.000 38.135 38.000 0.224 0.000 1.214 172 S N 3.075 118.823 115.700 0.081 0.000 2.600 172 S HA 0.462 4.932 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 -0.648 57.585 58.200 0.055 0.000 1.002 172 S CB 0.884 64.112 63.200 0.046 0.000 0.921 172 S HN 0.503 nan 8.310 nan 0.000 0.554 173 E N 0.339 120.555 120.200 0.026 0.000 2.384 173 E HA 0.460 4.810 4.350 0.000 0.000 0.266 173 E C 1.279 177.889 176.600 0.016 0.000 1.012 173 E CA 0.975 57.379 56.400 0.008 0.000 0.901 173 E CB 0.090 29.788 29.700 -0.004 0.000 0.967 173 E HN 1.039 nan 8.360 nan 0.000 0.435 174 G N 2.467 111.272 108.800 0.007 0.000 2.195 174 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 174 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 174 G C 0.374 175.303 174.900 0.048 0.000 0.984 174 G CA 0.179 45.288 45.100 0.016 0.000 0.633 174 G HN 0.545 nan 8.290 nan 0.000 0.525 175 T N 2.462 117.067 114.554 0.085 0.000 2.870 175 T HA 0.510 4.860 4.350 0.000 0.000 0.300 175 T C 0.731 175.580 174.700 0.249 0.000 0.989 175 T CA 0.803 62.997 62.100 0.157 0.000 1.139 175 T CB 1.358 70.342 68.868 0.194 0.000 0.920 175 T HN 0.902 nan 8.240 nan 0.000 0.537 176 T N 0.737 115.437 114.554 0.244 0.000 2.950 176 T HA 0.485 4.835 4.350 0.000 0.000 0.288 176 T C 1.185 176.072 174.700 0.310 0.000 1.035 176 T CA -1.053 61.239 62.100 0.320 0.000 1.028 176 T CB 1.272 70.240 68.868 0.167 0.000 1.109 176 T HN 0.265 nan 8.240 nan 0.000 0.514 177 L N 0.737 122.154 121.223 0.324 0.000 2.083 177 L HA 0.091 4.431 4.340 0.000 0.000 0.209 177 L C 2.640 179.530 176.870 0.034 0.000 1.083 177 L CA 1.796 56.679 54.840 0.071 0.000 0.752 177 L CB -0.571 41.559 42.059 0.118 0.000 0.899 177 L HN 0.795 nan 8.230 nan 0.000 0.433 178 K N -0.737 119.707 120.400 0.074 0.000 2.147 178 K HA -0.163 4.157 4.320 0.000 0.000 0.205 178 K C 1.654 178.291 176.600 0.062 0.000 1.049 178 K CA 1.528 57.848 56.287 0.055 0.000 0.936 178 K CB -0.040 32.490 32.500 0.050 0.000 0.722 178 K HN 0.412 nan 8.250 nan 0.000 0.446 179 D N 0.452 120.893 120.400 0.068 0.000 2.149 179 D HA -0.105 4.536 4.640 0.000 0.000 0.201 179 D C 1.829 178.189 176.300 0.100 0.000 0.972 179 D CA 0.852 54.897 54.000 0.076 0.000 0.835 179 D CB 0.037 40.879 40.800 0.068 0.000 0.966 179 D HN 0.171 nan 8.370 nan 0.000 0.476 180 L N 0.495 121.745 121.223 0.044 0.000 2.141 180 L HA -0.090 4.250 4.340 0.000 0.000 0.209 180 L C 2.411 179.282 176.870 0.002 0.000 1.094 180 L CA 0.513 55.348 54.840 -0.009 0.000 0.763 180 L CB -0.176 41.804 42.059 -0.132 0.000 0.908 180 L HN -0.022 nan 8.230 nan 0.000 0.437 181 I N -1.574 119.008 120.570 0.020 0.000 2.226 181 I HA -0.340 3.830 4.170 0.000 0.000 0.245 181 I C 2.442 178.601 176.117 0.070 0.000 1.100 181 I CA 1.427 62.744 61.300 0.029 0.000 1.374 181 I CB -0.324 37.695 38.000 0.032 0.000 1.057 181 I HN 0.171 nan 8.210 nan 0.000 0.413 182 Y N 1.596 121.891 120.300 -0.008 0.000 2.242 182 Y HA -0.267 4.283 4.550 0.000 0.000 0.291 182 Y C 2.206 178.107 175.900 0.001 0.000 1.137 182 Y CA 1.579 59.678 58.100 -0.001 0.000 1.181 182 Y CB -0.205 38.258 38.460 0.004 0.000 0.989 182 Y HN 0.187 nan 8.280 nan 0.000 0.527 183 D N 0.107 120.560 120.400 0.090 0.000 2.178 183 D HA -0.181 4.459 4.640 0.000 0.000 0.201 183 D C 2.042 178.315 176.300 -0.044 0.000 0.980 183 D CA 1.966 55.980 54.000 0.023 0.000 0.842 183 D CB -0.151 40.682 40.800 0.055 0.000 0.948 183 D HN 0.633 nan 8.370 nan 0.000 0.472 184 M N -1.455 118.120 119.600 -0.042 0.000 2.545 184 M HA 0.107 4.587 4.480 0.000 0.000 0.264 184 M C 1.881 178.150 176.300 -0.052 0.000 1.155 184 M CA 0.686 55.965 55.300 -0.035 0.000 1.162 184 M CB -0.111 32.484 32.600 -0.009 0.000 1.330 184 M HN -0.328 nan 8.290 nan 0.000 0.479 185 T N 1.276 115.781 114.554 -0.081 0.000 2.770 185 T HA -0.064 4.286 4.350 0.000 0.000 0.263 185 T C 1.911 176.525 174.700 -0.143 0.000 1.039 185 T CA 2.131 64.179 62.100 -0.086 0.000 1.142 185 T CB -0.526 68.301 68.868 -0.068 0.000 0.868 185 T HN 0.669 nan 8.240 nan 0.000 0.435 186 T N -0.195 114.190 114.554 -0.282 0.000 3.169 186 T HA 0.244 4.594 4.350 0.000 0.000 0.250 186 T C 0.948 175.531 174.700 -0.195 0.000 1.111 186 T CA -0.225 61.688 62.100 -0.312 0.000 1.010 186 T CB -0.120 68.371 68.868 -0.630 0.000 0.984 186 T HN 0.160 nan 8.240 nan 0.000 0.537 187 S N -0.048 115.572 115.700 -0.134 0.000 2.608 187 S HA 0.494 4.964 4.470 0.000 0.000 0.261 187 S C 1.894 176.466 174.600 -0.048 0.000 1.314 187 S CA -0.028 58.127 58.200 -0.075 0.000 0.992 187 S CB 0.422 63.593 63.200 -0.049 0.000 0.935 187 S HN 0.445 nan 8.310 nan 0.000 0.564 188 G N 1.337 110.119 108.800 -0.030 0.000 2.446 188 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 188 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 188 G C 0.317 175.208 174.900 -0.014 0.000 1.168 188 G CA 0.589 45.678 45.100 -0.019 0.000 0.771 188 G HN 0.631 nan 8.290 nan 0.000 0.551 189 S N -0.151 115.542 115.700 -0.012 0.000 2.437 189 S HA 0.489 4.959 4.470 0.000 0.000 0.305 189 S C 1.036 175.634 174.600 -0.004 0.000 1.109 189 S CA -0.079 58.117 58.200 -0.006 0.000 1.099 189 S CB 1.720 64.917 63.200 -0.004 0.000 1.004 189 S HN 0.362 nan 8.310 nan 0.000 0.475 190 G N 2.248 111.051 108.800 0.004 0.000 3.094 190 G HA2 0.045 4.005 3.960 0.000 0.000 0.208 190 G HA3 0.045 4.005 3.960 0.000 0.000 0.208 190 G C 0.648 175.564 174.900 0.026 0.000 1.189 190 G CA -0.100 45.008 45.100 0.014 0.000 0.856 190 G HN 0.674 nan 8.290 nan 0.000 0.510 191 S N -0.730 114.982 115.700 0.020 0.000 2.661 191 S HA 0.659 5.129 4.470 0.000 0.000 0.265 191 S C 0.955 175.584 174.600 0.049 0.000 1.225 191 S CA -0.205 58.012 58.200 0.028 0.000 0.986 191 S CB 1.144 64.352 63.200 0.013 0.000 1.008 191 S HN 0.321 nan 8.310 nan 0.000 0.565 192 G N -0.647 108.200 108.800 0.078 0.000 2.653 192 G HA2 0.438 4.398 3.960 0.000 0.000 0.265 192 G HA3 0.438 4.398 3.960 0.000 0.000 0.265 192 G C -0.227 174.711 174.900 0.063 0.000 1.237 192 G CA -1.020 44.150 45.100 0.117 0.000 0.946 192 G HN 0.716 nan 8.290 nan 0.000 0.522 193 L N 0.976 122.224 121.223 0.042 0.000 2.483 193 L HA 0.175 4.515 4.340 0.000 0.000 0.275 193 L C -1.634 175.247 176.870 0.018 0.000 1.220 193 L CA -1.151 53.691 54.840 0.004 0.000 0.833 193 L CB 0.469 42.501 42.059 -0.045 0.000 1.102 193 L HN 0.286 nan 8.230 nan 0.000 0.490 194 P HA 0.008 nan 4.420 nan 0.000 0.268 194 P C 0.659 177.974 177.300 0.025 0.000 1.208 194 P CA -0.132 62.979 63.100 0.020 0.000 0.777 194 P CB 0.492 32.202 31.700 0.016 0.000 0.875 195 L N 1.559 122.803 121.223 0.035 0.000 2.081 195 L HA -0.220 4.120 4.340 0.000 0.000 0.212 195 L C 2.241 179.136 176.870 0.041 0.000 1.080 195 L CA 1.466 56.334 54.840 0.046 0.000 0.754 195 L CB -0.654 41.435 42.059 0.050 0.000 0.893 195 L HN 0.393 nan 8.230 nan 0.000 0.433 196 L N -1.220 120.022 121.223 0.032 0.000 2.109 196 L HA -0.122 4.218 4.340 0.000 0.000 0.207 196 L C 2.280 179.166 176.870 0.026 0.000 1.086 196 L CA 1.004 55.861 54.840 0.029 0.000 0.760 196 L CB -0.026 42.049 42.059 0.026 0.000 0.910 196 L HN -0.057 nan 8.230 nan 0.000 0.437 197 V N -0.843 119.082 119.914 0.018 0.000 2.358 197 V HA -0.279 3.841 4.120 0.000 0.000 0.246 197 V C 2.405 178.489 176.094 -0.016 0.000 1.047 197 V CA 1.742 64.046 62.300 0.005 0.000 1.035 197 V CB -0.674 31.144 31.823 -0.008 0.000 0.658 197 V HN 0.496 nan 8.190 nan 0.000 0.452 198 Q N -0.303 119.489 119.800 -0.014 0.000 2.124 198 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 198 Q C 2.504 178.508 176.000 0.007 0.000 0.977 198 Q CA 1.704 57.493 55.803 -0.023 0.000 0.850 198 Q CB -0.209 28.540 28.738 0.017 0.000 0.901 198 Q HN 0.515 nan 8.270 nan 0.000 0.429 199 R N -0.225 120.292 120.500 0.028 0.000 2.092 199 R HA -0.094 4.246 4.340 0.000 0.000 0.231 199 R C 2.019 178.330 176.300 0.019 0.000 1.119 199 R CA 1.611 57.727 56.100 0.026 0.000 0.970 199 R CB 0.067 30.384 30.300 0.028 0.000 0.864 199 R HN 0.206 nan 8.270 nan 0.000 0.440 200 T N 0.822 115.399 114.554 0.038 0.000 2.812 200 T HA -0.063 4.287 4.350 0.000 0.000 0.264 200 T C 1.813 176.603 174.700 0.150 0.000 1.042 200 T CA 1.285 63.434 62.100 0.080 0.000 1.140 200 T CB -0.117 68.808 68.868 0.095 0.000 0.870 200 T HN 0.145 nan 8.240 nan 0.000 0.445 201 I N 1.805 122.431 120.570 0.094 0.000 2.127 201 I HA -0.198 3.972 4.170 0.000 0.000 0.241 201 I C 2.982 179.198 176.117 0.164 0.000 1.075 201 I CA 1.348 62.680 61.300 0.052 0.000 1.334 201 I CB -0.564 37.220 38.000 -0.361 0.000 1.040 201 I HN 0.185 nan 8.210 nan 0.000 0.405 202 A N 0.610 123.482 122.820 0.087 0.000 1.978 202 A HA -0.184 4.136 4.320 0.000 0.000 0.220 202 A C 2.266 179.815 177.584 -0.058 0.000 1.170 202 A CA 1.562 53.666 52.037 0.112 0.000 0.636 202 A CB -0.575 18.469 19.000 0.073 0.000 0.810 202 A HN 0.382 nan 8.150 nan 0.000 0.448 203 R N -1.044 119.421 120.500 -0.058 0.000 2.320 203 R HA 0.105 4.445 4.340 0.000 0.000 0.211 203 R C 0.720 177.021 176.300 0.002 0.000 0.931 203 R CA 0.948 56.981 56.100 -0.112 0.000 1.071 203 R CB 0.083 30.319 30.300 -0.106 0.000 1.025 203 R HN 0.468 nan 8.270 nan 0.000 0.495 204 T N -0.280 114.354 114.554 0.134 0.000 2.959 204 T HA 0.266 4.616 4.350 0.000 0.000 0.254 204 T C 0.626 175.419 174.700 0.155 0.000 1.003 204 T CA -0.230 61.946 62.100 0.128 0.000 0.950 204 T CB 0.487 69.460 68.868 0.174 0.000 1.090 204 T HN -0.014 nan 8.240 nan 0.000 0.503 205 I N 3.010 123.774 120.570 0.323 0.000 2.662 205 I HA 0.045 4.215 4.170 0.000 0.000 0.285 205 I C -0.197 176.053 176.117 0.223 0.000 1.161 205 I CA -0.042 61.459 61.300 0.335 0.000 1.415 205 I CB 0.615 38.872 38.000 0.429 0.000 1.385 205 I HN -0.076 nan 8.210 nan 0.000 0.552 206 V N 8.319 128.315 119.914 0.136 0.000 2.368 206 V HA 0.189 4.309 4.120 0.000 0.000 0.266 206 V C 0.344 176.498 176.094 0.100 0.000 1.045 206 V CA -0.572 61.782 62.300 0.091 0.000 0.899 206 V CB 0.688 32.531 31.823 0.035 0.000 1.006 206 V HN 0.439 nan 8.190 nan 0.000 0.470 207 L N 5.353 126.642 121.223 0.109 0.000 2.410 207 L HA 0.182 4.522 4.340 0.000 0.000 0.273 207 L C 1.324 178.269 176.870 0.124 0.000 1.144 207 L CA 0.129 55.032 54.840 0.105 0.000 0.863 207 L CB 0.636 42.714 42.059 0.031 0.000 1.140 207 L HN 0.670 nan 8.230 nan 0.000 0.463 208 Q N 2.985 122.863 119.800 0.131 0.000 2.252 208 Q HA 0.134 4.474 4.340 0.000 0.000 0.195 208 Q C -0.057 176.025 176.000 0.136 0.000 0.974 208 Q CA 0.777 56.637 55.803 0.095 0.000 0.846 208 Q CB 0.481 29.233 28.738 0.023 0.000 0.943 208 Q HN 0.811 nan 8.270 nan 0.000 0.516 209 E N -0.829 119.451 120.200 0.134 0.000 2.407 209 E HA 0.398 4.748 4.350 0.000 0.000 0.279 209 E C -1.297 175.179 176.600 -0.207 0.000 1.012 209 E CA -0.536 55.876 56.400 0.021 0.000 0.800 209 E CB 1.286 30.956 29.700 -0.049 0.000 1.276 209 E HN -0.124 nan 8.360 nan 0.000 0.452 210 S N 1.670 116.928 115.700 -0.737 0.000 2.455 210 S HA 0.147 4.617 4.470 0.000 0.000 0.278 210 S C 0.648 174.929 174.600 -0.532 0.000 1.216 210 S CA -0.562 56.913 58.200 -1.209 0.000 1.055 210 S CB 0.068 62.372 63.200 -1.494 0.000 0.939 210 S HN 0.566 nan 8.310 nan 0.000 0.494 211 I N 4.513 124.865 120.570 -0.364 0.000 2.852 211 I HA 0.288 4.458 4.170 0.000 0.000 0.264 211 I C 1.252 177.308 176.117 -0.102 0.000 1.179 211 I CA 1.051 62.263 61.300 -0.146 0.000 1.480 211 I CB -0.233 37.753 38.000 -0.024 0.000 1.111 211 I HN 0.815 nan 8.210 nan 0.000 0.441 212 G N 0.243 108.953 108.800 -0.150 0.000 2.349 212 G HA2 0.310 4.270 3.960 0.000 0.000 0.294 212 G HA3 0.310 4.270 3.960 0.000 0.000 0.294 212 G C -1.308 173.536 174.900 -0.093 0.000 1.380 212 G CA -0.603 44.447 45.100 -0.084 0.000 0.811 212 G HN -0.078 nan 8.290 nan 0.000 0.519 213 K N -0.671 119.699 120.400 -0.050 0.000 2.523 213 K HA 0.661 4.981 4.320 0.000 0.000 0.257 213 K C -0.011 176.572 176.600 -0.028 0.000 0.932 213 K CA -0.189 56.073 56.287 -0.041 0.000 0.812 213 K CB 2.220 34.695 32.500 -0.041 0.000 1.326 213 K HN 0.956 nan 8.250 nan 0.000 0.433 214 G N 1.389 110.171 108.800 -0.030 0.000 3.234 214 G HA2 0.224 4.184 3.960 0.000 0.000 0.159 214 G HA3 0.224 4.184 3.960 0.000 0.000 0.159 214 G C 0.339 175.188 174.900 -0.085 0.000 1.175 214 G CA -0.439 44.637 45.100 -0.040 0.000 0.900 214 G HN 0.676 nan 8.290 nan 0.000 0.621 215 R N -1.329 119.072 120.500 -0.164 0.000 2.173 215 R HA 0.295 4.635 4.340 0.000 0.000 0.208 215 R C -0.264 175.745 176.300 -0.485 0.000 1.035 215 R CA 0.594 56.462 56.100 -0.387 0.000 1.004 215 R CB -0.073 29.875 30.300 -0.586 0.000 0.917 215 R HN 0.229 nan 8.270 nan 0.000 0.462 216 F N 1.284 121.292 119.950 0.096 0.000 2.507 216 F HA 0.550 5.077 4.527 0.000 0.000 0.328 216 F C 0.791 176.541 175.800 -0.083 0.000 1.136 216 F CA -0.263 57.820 58.000 0.138 0.000 0.930 216 F CB 2.258 41.470 39.000 0.353 0.000 1.166 216 F HN 0.353 nan 8.300 nan 0.000 0.436 217 G N 2.593 111.431 108.800 0.063 0.000 2.697 217 G HA2 -0.196 3.764 3.960 0.000 0.000 0.240 217 G HA3 -0.196 3.764 3.960 0.000 0.000 0.240 217 G C -1.062 173.775 174.900 -0.106 0.000 1.346 217 G CA -0.489 44.496 45.100 -0.191 0.000 0.887 217 G HN 0.825 nan 8.290 nan 0.000 0.569 218 E N -1.461 118.693 120.200 -0.076 0.000 2.275 218 E HA 0.525 4.875 4.350 0.000 0.000 0.270 218 E C -0.354 176.303 176.600 0.094 0.000 0.882 218 E CA -0.885 55.537 56.400 0.037 0.000 0.758 218 E CB 1.913 31.723 29.700 0.183 0.000 1.195 218 E HN 0.590 nan 8.360 nan 0.000 0.419 219 V N 4.197 124.117 119.914 0.010 0.000 2.461 219 V HA 0.294 4.414 4.120 0.000 0.000 0.275 219 V C -0.677 175.407 176.094 -0.017 0.000 1.047 219 V CA -0.145 62.176 62.300 0.036 0.000 0.955 219 V CB 0.120 31.958 31.823 0.024 0.000 0.988 219 V HN 0.585 nan 8.190 nan 0.000 0.471 220 W N 3.158 124.384 121.300 -0.124 0.000 2.844 220 W HA 0.615 5.275 4.660 0.000 0.000 0.340 220 W C 0.213 176.652 176.519 -0.134 0.000 1.093 220 W CA -0.878 56.389 57.345 -0.130 0.000 1.212 220 W CB 1.489 30.835 29.460 -0.190 0.000 1.422 220 W HN 0.295 nan 8.180 nan 0.000 0.515 221 R N 1.624 122.162 120.500 0.065 0.000 2.202 221 R HA 0.546 4.886 4.340 0.000 0.000 0.334 221 R C 0.285 176.569 176.300 -0.027 0.000 1.036 221 R CA -0.144 55.894 56.100 -0.103 0.000 0.878 221 R CB 0.293 30.455 30.300 -0.230 0.000 1.067 221 R HN 0.729 nan 8.270 nan 0.000 0.457 222 G N 2.218 110.991 108.800 -0.046 0.000 2.568 222 G HA2 0.445 4.405 3.960 0.000 0.000 0.313 222 G HA3 0.445 4.405 3.960 0.000 0.000 0.313 222 G C -1.098 173.813 174.900 0.018 0.000 1.227 222 G CA -0.530 44.584 45.100 0.023 0.000 0.979 222 G HN 0.394 nan 8.290 nan 0.000 0.486 223 K N 0.048 120.494 120.400 0.076 0.000 2.613 223 K HA 0.163 4.483 4.320 0.000 0.000 0.248 223 K C -1.982 174.704 176.600 0.144 0.000 0.959 223 K CA -0.453 55.884 56.287 0.084 0.000 0.855 223 K CB 2.400 34.918 32.500 0.030 0.000 1.143 223 K HN 0.516 nan 8.250 nan 0.000 0.437 224 W N 4.568 125.876 121.300 0.014 0.000 2.283 224 W HA 0.226 4.886 4.660 0.000 0.000 0.317 224 W C 0.083 176.609 176.519 0.012 0.000 1.042 224 W CA -0.159 57.197 57.345 0.019 0.000 1.348 224 W CB 0.586 30.058 29.460 0.021 0.000 1.216 224 W HN 0.640 nan 8.180 nan 0.000 0.404 225 R N 4.632 124.872 120.500 -0.433 0.000 3.422 225 R HA -0.244 4.096 4.340 0.000 0.000 0.267 225 R C 1.036 177.267 176.300 -0.114 0.000 1.074 225 R CA 1.084 56.950 56.100 -0.390 0.000 0.718 225 R CB -1.735 28.179 30.300 -0.644 0.000 1.157 225 R HN 1.199 nan 8.270 nan 0.000 0.440 226 G N -0.578 108.188 108.800 -0.056 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 0.045 174.967 174.900 0.037 0.000 1.138 226 G CA 0.348 45.443 45.100 -0.009 0.000 0.667 226 G HN 0.466 nan 8.290 nan 0.000 0.512 227 E N 1.997 122.247 120.200 0.083 0.000 2.384 227 E HA 0.428 4.778 4.350 0.000 0.000 0.266 227 E C 0.201 176.865 176.600 0.107 0.000 1.012 227 E CA -0.043 56.423 56.400 0.109 0.000 0.901 227 E CB 0.653 30.445 29.700 0.153 0.000 0.967 227 E HN 0.548 nan 8.360 nan 0.000 0.435 228 E N 1.413 121.663 120.200 0.083 0.000 2.360 228 E HA 0.208 4.558 4.350 0.000 0.000 0.269 228 E C -0.841 175.799 176.600 0.066 0.000 1.022 228 E CA -0.051 56.372 56.400 0.038 0.000 0.887 228 E CB 1.335 31.070 29.700 0.059 0.000 0.990 228 E HN 0.073 nan 8.360 nan 0.000 0.426 229 V N 1.502 121.415 119.914 -0.001 0.000 3.114 229 V HA 0.632 4.752 4.120 0.000 0.000 0.308 229 V C -1.466 174.625 176.094 -0.005 0.000 1.168 229 V CA -0.585 61.737 62.300 0.037 0.000 1.015 229 V CB 2.201 34.062 31.823 0.063 0.000 1.050 229 V HN 0.744 nan 8.190 nan 0.000 0.433 230 A N 4.106 126.959 122.820 0.054 0.000 2.288 230 A HA 0.828 5.148 4.320 0.000 0.000 0.320 230 A C -1.105 176.497 177.584 0.030 0.000 1.217 230 A CA -0.425 51.653 52.037 0.068 0.000 0.840 230 A CB 1.314 20.404 19.000 0.149 0.000 1.179 230 A HN 0.892 nan 8.150 nan 0.000 0.504 231 V N 2.981 122.900 119.914 0.007 0.000 2.487 231 V HA 0.383 4.503 4.120 0.000 0.000 0.298 231 V C -0.029 176.025 176.094 -0.066 0.000 1.028 231 V CA -0.631 61.625 62.300 -0.074 0.000 0.860 231 V CB 1.822 33.489 31.823 -0.259 0.000 0.991 231 V HN 0.893 nan 8.190 nan 0.000 0.427 232 K N 5.179 125.564 120.400 -0.026 0.000 2.334 232 K HA 0.576 4.896 4.320 0.000 0.000 0.265 232 K C -0.919 175.623 176.600 -0.096 0.000 1.039 232 K CA -0.486 55.778 56.287 -0.037 0.000 0.920 232 K CB 0.734 33.265 32.500 0.052 0.000 1.160 232 K HN 0.614 nan 8.250 nan 0.000 0.451 233 I N 5.526 125.967 120.570 -0.215 0.000 2.301 233 I HA 0.179 4.349 4.170 0.000 0.000 0.292 233 I C -0.389 175.694 176.117 -0.057 0.000 1.046 233 I CA -0.437 60.736 61.300 -0.211 0.000 1.282 233 I CB 0.229 37.976 38.000 -0.421 0.000 1.409 233 I HN 0.382 nan 8.210 nan 0.000 0.484 234 F N 3.773 123.789 119.950 0.110 0.000 2.379 234 F HA 0.331 4.858 4.527 0.000 0.000 0.332 234 F C 1.124 176.971 175.800 0.078 0.000 1.096 234 F CA -0.071 58.013 58.000 0.140 0.000 1.105 234 F CB 1.137 40.257 39.000 0.199 0.000 1.189 234 F HN 0.351 nan 8.300 nan 0.000 0.515 235 S N 0.357 116.221 115.700 0.272 0.000 2.614 235 S HA 0.056 4.526 4.470 0.000 0.000 0.265 235 S C 1.208 175.873 174.600 0.108 0.000 1.303 235 S CA -0.197 58.098 58.200 0.158 0.000 1.000 235 S CB 1.232 64.513 63.200 0.136 0.000 0.935 235 S HN 0.771 nan 8.310 nan 0.000 0.551 236 S N 1.909 117.627 115.700 0.029 0.000 2.399 236 S HA -0.136 4.334 4.470 0.000 0.000 0.231 236 S C 1.568 176.162 174.600 -0.011 0.000 1.022 236 S CA 0.766 58.951 58.200 -0.024 0.000 0.983 236 S CB -0.272 62.880 63.200 -0.079 0.000 0.803 236 S HN 0.629 nan 8.310 nan 0.000 0.480 237 R N 1.357 121.864 120.500 0.012 0.000 2.115 237 R HA 0.104 4.445 4.340 0.000 0.000 0.226 237 R C 0.917 177.254 176.300 0.061 0.000 1.100 237 R CA 1.212 57.327 56.100 0.025 0.000 0.980 237 R CB -0.168 30.150 30.300 0.031 0.000 0.875 237 R HN 0.585 nan 8.270 nan 0.000 0.445 238 E N 1.139 121.409 120.200 0.117 0.000 2.354 238 E HA -0.041 4.309 4.350 0.000 0.000 0.260 238 E C 0.563 177.229 176.600 0.110 0.000 1.405 238 E CA -0.126 56.365 56.400 0.151 0.000 1.728 238 E CB 0.325 30.219 29.700 0.323 0.000 1.471 238 E HN 0.444 nan 8.360 nan 0.000 0.441 239 E N 0.204 120.441 120.200 0.062 0.000 2.208 239 E HA -0.197 4.153 4.350 0.000 0.000 0.193 239 E C 1.986 178.665 176.600 0.132 0.000 0.988 239 E CA 0.453 56.905 56.400 0.087 0.000 0.828 239 E CB 0.071 29.793 29.700 0.036 0.000 0.763 239 E HN 0.022 nan 8.360 nan 0.000 0.478 240 R N 1.274 121.795 120.500 0.035 0.000 2.090 240 R HA 0.011 4.351 4.340 0.000 0.000 0.228 240 R C 2.136 178.404 176.300 -0.052 0.000 1.110 240 R CA 1.778 57.886 56.100 0.014 0.000 0.973 240 R CB -0.320 29.963 30.300 -0.028 0.000 0.869 240 R HN 0.110 nan 8.270 nan 0.000 0.440 241 S N -0.606 114.978 115.700 -0.194 0.000 2.383 241 S HA -0.147 4.323 4.470 0.000 0.000 0.227 241 S C 1.306 175.686 174.600 -0.366 0.000 1.026 241 S CA 1.155 59.152 58.200 -0.338 0.000 0.981 241 S CB -0.421 62.448 63.200 -0.552 0.000 0.818 241 S HN 0.573 nan 8.310 nan 0.000 0.472 242 W N 1.288 122.161 121.300 -0.712 0.000 2.409 242 W HA 0.004 4.664 4.660 0.000 0.000 0.299 242 W C 1.789 178.114 176.519 -0.323 0.000 1.203 242 W CA 0.618 57.404 57.345 -0.932 0.000 1.298 242 W CB -0.539 28.481 29.460 -0.733 0.000 1.127 242 W HN 0.238 nan 8.180 nan 0.000 0.528 243 F N 1.440 121.236 119.950 -0.256 0.000 2.146 243 F HA -0.064 4.463 4.527 0.000 0.000 0.298 243 F C 2.527 178.129 175.800 -0.329 0.000 1.096 243 F CA 2.038 59.825 58.000 -0.355 0.000 1.275 243 F CB -0.551 38.401 39.000 -0.080 0.000 1.008 243 F HN -0.282 nan 8.300 nan 0.000 0.480 244 R N 0.136 120.533 120.500 -0.171 0.000 2.081 244 R HA -0.190 4.150 4.340 0.000 0.000 0.235 244 R C 2.231 178.354 176.300 -0.295 0.000 1.131 244 R CA 1.842 57.817 56.100 -0.209 0.000 0.960 244 R CB -0.555 29.680 30.300 -0.109 0.000 0.856 244 R HN 0.422 nan 8.270 nan 0.000 0.436 245 E N -0.050 119.990 120.200 -0.267 0.000 2.072 245 E HA -0.107 4.243 4.350 0.000 0.000 0.190 245 E C 1.917 178.364 176.600 -0.256 0.000 0.982 245 E CA 0.906 57.205 56.400 -0.167 0.000 0.803 245 E CB 0.028 29.752 29.700 0.041 0.000 0.755 245 E HN 0.326 nan 8.360 nan 0.000 0.453 246 A N 0.826 123.348 122.820 -0.497 0.000 1.933 246 A HA -0.214 4.106 4.320 0.000 0.000 0.218 246 A C 1.982 179.192 177.584 -0.623 0.000 1.175 246 A CA 1.691 53.354 52.037 -0.623 0.000 0.628 246 A CB -0.368 18.103 19.000 -0.883 0.000 0.814 246 A HN 0.162 nan 8.150 nan 0.000 0.444 247 E N 0.001 119.781 120.200 -0.700 0.000 2.107 247 E HA -0.045 4.305 4.350 0.000 0.000 0.191 247 E C 1.685 178.038 176.600 -0.410 0.000 0.982 247 E CA 1.025 57.062 56.400 -0.606 0.000 0.809 247 E CB -0.290 28.972 29.700 -0.731 0.000 0.756 247 E HN 0.637 nan 8.360 nan 0.000 0.459 248 I N -0.564 119.769 120.570 -0.395 0.000 2.286 248 I HA -0.234 3.936 4.170 0.000 0.000 0.245 248 I C 1.553 177.437 176.117 -0.388 0.000 1.104 248 I CA 0.956 62.041 61.300 -0.360 0.000 1.397 248 I CB -0.165 37.614 38.000 -0.369 0.000 1.072 248 I HN 0.179 nan 8.210 nan 0.000 0.417 249 Y N 0.470 120.495 120.300 -0.457 0.000 2.439 249 Y HA -0.149 4.401 4.550 0.000 0.000 0.292 249 Y C 2.479 178.057 175.900 -0.537 0.000 1.130 249 Y CA 0.776 58.525 58.100 -0.584 0.000 1.254 249 Y CB 0.072 37.862 38.460 -1.118 0.000 1.000 249 Y HN 0.225 nan 8.280 nan 0.000 0.554 250 Q N -0.531 119.062 119.800 -0.345 0.000 2.093 250 Q HA -0.008 4.332 4.340 0.000 0.000 0.234 250 Q C 1.086 177.014 176.000 -0.119 0.000 0.988 250 Q CA 0.884 56.572 55.803 -0.191 0.000 0.855 250 Q CB -0.275 28.357 28.738 -0.177 0.000 1.026 250 Q HN 0.207 nan 8.270 nan 0.000 0.506 251 T N -0.383 114.089 114.554 -0.136 0.000 4.647 251 T HA 0.200 4.550 4.350 0.000 0.000 0.224 251 T C 0.512 175.149 174.700 -0.105 0.000 0.928 251 T CA -0.142 61.897 62.100 -0.101 0.000 0.969 251 T CB -0.210 68.601 68.868 -0.095 0.000 1.425 251 T HN 0.056 nan 8.240 nan 0.000 1.045 252 V N 0.808 120.670 119.914 -0.087 0.000 3.219 252 V HA 0.402 4.522 4.120 0.000 0.000 0.214 252 V C 0.499 176.569 176.094 -0.039 0.000 1.433 252 V CA 0.041 62.294 62.300 -0.079 0.000 1.301 252 V CB 0.322 32.082 31.823 -0.105 0.000 1.160 252 V HN 0.835 nan 8.190 nan 0.000 0.505 253 M N 1.708 121.301 119.600 -0.011 0.000 3.782 253 M HA -0.121 4.359 4.480 0.000 0.000 0.163 253 M C -0.581 175.765 176.300 0.076 0.000 1.472 253 M CA 0.587 55.904 55.300 0.028 0.000 1.012 253 M CB -0.797 31.812 32.600 0.015 0.000 1.326 253 M HN 0.493 nan 8.290 nan 0.000 0.424 254 L N 0.805 122.095 121.223 0.111 0.000 3.333 254 L HA 0.513 4.853 4.340 0.000 0.000 0.299 254 L C 0.544 177.519 176.870 0.175 0.000 1.256 254 L CA -0.660 54.307 54.840 0.211 0.000 1.037 254 L CB 0.278 42.426 42.059 0.149 0.000 1.423 254 L HN 0.514 nan 8.230 nan 0.000 0.605 255 R N 2.100 122.677 120.500 0.130 0.000 2.816 255 R HA 0.069 4.409 4.340 0.000 0.000 0.344 255 R C -0.533 175.790 176.300 0.038 0.000 1.065 255 R CA 0.631 56.784 56.100 0.089 0.000 0.995 255 R CB -0.813 29.529 30.300 0.070 0.000 0.984 255 R HN 0.483 nan 8.270 nan 0.000 0.435 256 H N 1.450 120.430 119.070 -0.150 0.000 2.747 256 H HA 0.098 4.654 4.556 0.000 0.000 0.371 256 H C 0.139 175.392 175.328 -0.125 0.000 1.161 256 H CA -0.633 55.247 56.048 -0.279 0.000 1.167 256 H CB 1.831 31.185 29.762 -0.679 0.000 1.732 256 H HN 0.699 nan 8.280 nan 0.000 0.544 257 E N 2.607 122.378 120.200 -0.715 0.000 2.085 257 E HA -0.194 4.156 4.350 0.000 0.000 0.194 257 E C 0.062 176.509 176.600 -0.254 0.000 0.994 257 E CA 1.350 57.488 56.400 -0.437 0.000 0.801 257 E CB 0.102 29.519 29.700 -0.472 0.000 0.743 257 E HN 0.648 nan 8.360 nan 0.000 0.453 258 N N -0.140 118.437 118.700 -0.206 0.000 2.322 258 N HA 0.206 4.946 4.740 0.000 0.000 0.216 258 N C -0.640 174.949 175.510 0.133 0.000 1.144 258 N CA -0.173 52.904 53.050 0.045 0.000 0.830 258 N CB 0.682 39.243 38.487 0.123 0.000 1.034 258 N HN 0.066 nan 8.380 nan 0.000 0.484 259 I N 1.047 121.698 120.570 0.135 0.000 2.498 259 I HA 0.185 4.355 4.170 0.000 0.000 0.290 259 I C -0.456 175.773 176.117 0.186 0.000 1.032 259 I CA -1.260 60.142 61.300 0.170 0.000 1.073 259 I CB 2.102 40.210 38.000 0.180 0.000 1.251 259 I HN -0.047 nan 8.210 nan 0.000 0.426 260 L N 5.671 127.045 121.223 0.252 0.000 2.660 260 L HA 0.101 4.441 4.340 0.000 0.000 0.272 260 L C 0.923 177.934 176.870 0.234 0.000 1.194 260 L CA 0.533 55.532 54.840 0.264 0.000 0.945 260 L CB 0.190 42.428 42.059 0.298 0.000 1.212 260 L HN 0.738 nan 8.230 nan 0.000 0.490 261 G N 5.747 114.645 108.800 0.163 0.000 2.563 261 G HA2 0.026 3.986 3.960 0.000 0.000 0.295 261 G HA3 0.026 3.986 3.960 0.000 0.000 0.295 261 G C -0.275 174.657 174.900 0.053 0.000 0.874 261 G CA -0.453 44.712 45.100 0.108 0.000 1.642 261 G HN 0.611 nan 8.290 nan 0.000 0.483 262 F N 2.920 122.804 119.950 -0.110 0.000 2.518 262 F HA 0.405 4.932 4.527 0.000 0.000 0.359 262 F C 0.941 176.670 175.800 -0.118 0.000 1.118 262 F CA -0.421 57.444 58.000 -0.225 0.000 1.287 262 F CB 0.802 39.621 39.000 -0.302 0.000 1.132 262 F HN 0.310 nan 8.300 nan 0.000 0.587 263 I N 3.031 123.088 120.570 -0.854 0.000 3.534 263 I HA 0.405 4.575 4.170 0.000 0.000 0.251 263 I C 0.274 175.920 176.117 -0.785 0.000 1.136 263 I CA 0.272 61.201 61.300 -0.618 0.000 1.475 263 I CB -0.001 37.761 38.000 -0.398 0.000 1.526 263 I HN 0.632 nan 8.210 nan 0.000 0.454 264 A N 0.508 122.756 122.820 -0.953 0.000 2.594 264 A HA 0.905 5.225 4.320 0.000 0.000 0.291 264 A C -1.611 175.816 177.584 -0.262 0.000 1.105 264 A CA -0.292 51.443 52.037 -0.503 0.000 0.694 264 A CB 1.470 20.348 19.000 -0.204 0.000 1.291 264 A HN 0.176 nan 8.150 nan 0.000 0.410 265 A N 0.883 123.786 122.820 0.138 0.000 2.402 265 A HA 0.732 5.052 4.320 0.000 0.000 0.291 265 A C -1.482 176.349 177.584 0.411 0.000 1.051 265 A CA -0.179 52.079 52.037 0.368 0.000 0.716 265 A CB 1.315 20.507 19.000 0.319 0.000 1.223 265 A HN 0.955 nan 8.150 nan 0.000 0.425 266 D N 1.329 122.065 120.400 0.560 0.000 2.859 266 D HA 0.379 5.019 4.640 0.000 0.000 0.223 266 D C -1.177 175.296 176.300 0.289 0.000 1.218 266 D CA -0.374 53.854 54.000 0.380 0.000 0.850 266 D CB 1.376 42.267 40.800 0.151 0.000 1.656 266 D HN 0.556 nan 8.370 nan 0.000 0.484 267 N N 2.751 121.526 118.700 0.125 0.000 2.446 267 N HA 0.264 5.004 4.740 0.000 0.000 0.265 267 N C 0.014 175.472 175.510 -0.087 0.000 0.975 267 N CA -0.570 52.419 53.050 -0.102 0.000 0.928 267 N CB 2.454 40.858 38.487 -0.138 0.000 1.160 267 N HN 0.285 nan 8.380 nan 0.000 0.495 268 K N 1.288 121.603 120.400 -0.141 0.000 2.020 268 K HA -0.012 4.309 4.320 0.000 0.000 0.206 268 K C 0.145 176.695 176.600 -0.083 0.000 1.038 268 K CA 0.887 57.087 56.287 -0.145 0.000 0.947 268 K CB 0.019 32.380 32.500 -0.232 0.000 0.744 268 K HN 0.526 nan 8.250 nan 0.000 0.442 269 D N 0.032 120.398 120.400 -0.056 0.000 2.567 269 D HA 0.175 4.815 4.640 0.000 0.000 0.275 269 D C -1.124 175.170 176.300 -0.009 0.000 1.195 269 D CA -0.702 53.290 54.000 -0.013 0.000 1.087 269 D CB 0.788 41.607 40.800 0.033 0.000 1.165 269 D HN 0.173 nan 8.370 nan 0.000 0.609 270 N N -0.730 117.982 118.700 0.020 0.000 2.242 270 N HA 0.524 5.265 4.740 0.000 0.000 0.292 270 N C 0.207 175.737 175.510 0.034 0.000 1.125 270 N CA -0.523 52.534 53.050 0.012 0.000 0.783 270 N CB 2.351 40.843 38.487 0.007 0.000 1.558 270 N HN 0.653 nan 8.380 nan 0.000 0.472 271 G N 0.793 109.595 108.800 0.004 0.000 2.578 271 G HA2 -0.314 3.646 3.960 0.000 0.000 0.232 271 G HA3 -0.314 3.646 3.960 0.000 0.000 0.232 271 G C 0.458 175.322 174.900 -0.060 0.000 1.176 271 G CA 0.359 45.453 45.100 -0.009 0.000 0.968 271 G HN 0.555 nan 8.290 nan 0.000 0.583 272 T N -0.130 114.349 114.554 -0.125 0.000 3.014 272 T HA 0.079 4.429 4.350 0.000 0.000 0.263 272 T C 1.349 175.776 174.700 -0.455 0.000 1.078 272 T CA 1.885 63.783 62.100 -0.337 0.000 1.135 272 T CB -0.066 68.517 68.868 -0.476 0.000 0.895 272 T HN 0.412 nan 8.240 nan 0.000 0.480 273 W N 2.667 123.963 121.300 -0.005 0.000 3.086 273 W HA 0.317 4.977 4.660 0.000 0.000 0.436 273 W C -0.056 176.452 176.519 -0.017 0.000 0.939 273 W CA -0.784 56.558 57.345 -0.005 0.000 2.108 273 W CB -0.547 28.910 29.460 -0.005 0.000 1.093 273 W HN -0.113 nan 8.180 nan 0.000 0.783 274 T N 1.742 116.346 114.554 0.084 0.000 2.834 274 T HA 0.092 4.442 4.350 0.000 0.000 0.298 274 T C 0.141 174.855 174.700 0.022 0.000 0.966 274 T CA 0.018 62.128 62.100 0.018 0.000 1.141 274 T CB 0.694 69.530 68.868 -0.053 0.000 0.905 274 T HN 0.050 nan 8.240 nan 0.000 0.535 275 Q N 2.743 122.550 119.800 0.011 0.000 2.340 275 Q HA 0.433 4.773 4.340 0.000 0.000 0.259 275 Q C -0.813 175.187 176.000 0.000 0.000 0.964 275 Q CA -0.416 55.433 55.803 0.077 0.000 0.900 275 Q CB 1.085 29.879 28.738 0.093 0.000 1.228 275 Q HN 0.555 nan 8.270 nan 0.000 0.449 276 L N 3.102 124.336 121.223 0.019 0.000 2.294 276 L HA 0.482 4.822 4.340 0.000 0.000 0.283 276 L C -1.044 176.022 176.870 0.326 0.000 1.015 276 L CA -0.670 53.984 54.840 -0.310 0.000 0.831 276 L CB 0.686 42.184 42.059 -0.936 0.000 1.217 276 L HN 0.471 nan 8.230 nan 0.000 0.420 277 W N 4.400 125.803 121.300 0.172 0.000 2.606 277 W HA 0.656 5.316 4.660 0.000 0.000 0.332 277 W C -0.859 176.023 176.519 0.605 0.000 1.052 277 W CA -0.712 56.847 57.345 0.356 0.000 1.223 277 W CB 1.609 31.180 29.460 0.184 0.000 1.383 277 W HN 0.127 nan 8.180 nan 0.000 0.524 278 L N 3.250 124.849 121.223 0.627 0.000 2.446 278 L HA 0.518 4.858 4.340 0.000 0.000 0.268 278 L C -0.991 176.014 176.870 0.225 0.000 0.975 278 L CA -0.572 54.560 54.840 0.488 0.000 0.848 278 L CB 1.515 43.952 42.059 0.630 0.000 1.225 278 L HN 0.111 nan 8.230 nan 0.000 0.410 279 V N 3.025 122.958 119.914 0.030 0.000 2.427 279 V HA 0.887 5.007 4.120 0.000 0.000 0.286 279 V C 0.081 176.011 176.094 -0.274 0.000 1.034 279 V CA -0.249 61.987 62.300 -0.105 0.000 0.893 279 V CB 1.447 33.202 31.823 -0.112 0.000 0.982 279 V HN 0.859 nan 8.190 nan 0.000 0.452 280 S N 2.063 117.680 115.700 -0.138 0.000 2.625 280 S HA 0.497 4.967 4.470 0.000 0.000 0.271 280 S C -1.305 173.257 174.600 -0.063 0.000 1.161 280 S CA -1.072 57.054 58.200 -0.123 0.000 0.820 280 S CB 1.892 65.057 63.200 -0.059 0.000 1.137 280 S HN 0.553 nan 8.310 nan 0.000 0.470 281 D N 1.376 121.738 120.400 -0.064 0.000 2.425 281 D HA 0.192 4.832 4.640 0.000 0.000 0.247 281 D C -0.753 175.412 176.300 -0.225 0.000 1.147 281 D CA 0.511 54.438 54.000 -0.121 0.000 0.879 281 D CB 0.313 41.035 40.800 -0.129 0.000 1.179 281 D HN 0.559 nan 8.370 nan 0.000 0.456 282 Y N 3.357 123.459 120.300 -0.330 0.000 2.310 282 Y HA 0.181 4.731 4.550 0.000 0.000 0.326 282 Y C -0.356 175.252 175.900 -0.486 0.000 1.151 282 Y CA -0.316 57.609 58.100 -0.291 0.000 1.195 282 Y CB 0.747 39.145 38.460 -0.105 0.000 1.210 282 Y HN 0.321 nan 8.280 nan 0.000 0.483 283 H N 5.207 123.834 119.070 -0.739 0.000 2.658 283 H HA 0.146 4.702 4.556 0.000 0.000 0.337 283 H C 0.283 175.104 175.328 -0.845 0.000 1.009 283 H CA -0.463 55.232 56.048 -0.589 0.000 1.231 283 H CB 2.008 31.619 29.762 -0.252 0.000 1.508 283 H HN 0.868 nan 8.280 nan 0.000 0.517 284 E N 1.906 121.804 120.200 -0.504 0.000 2.153 284 E HA -0.141 4.209 4.350 0.000 0.000 0.194 284 E C 1.254 177.767 176.600 -0.144 0.000 0.988 284 E CA 0.981 57.210 56.400 -0.284 0.000 0.811 284 E CB 0.220 29.851 29.700 -0.115 0.000 0.746 284 E HN 0.578 nan 8.360 nan 0.000 0.466 285 H N -0.502 118.502 119.070 -0.110 0.000 2.457 285 H HA 0.014 4.570 4.556 0.000 0.000 0.294 285 H C 1.361 176.690 175.328 0.002 0.000 1.064 285 H CA 0.763 56.778 56.048 -0.056 0.000 1.330 285 H CB 0.053 29.685 29.762 -0.217 0.000 1.395 285 H HN 0.313 nan 8.280 nan 0.000 0.541 286 G N 0.485 109.325 108.800 0.068 0.000 2.593 286 G HA2 -0.299 3.661 3.960 0.000 0.000 0.237 286 G HA3 -0.299 3.661 3.960 0.000 0.000 0.237 286 G C 0.095 175.039 174.900 0.073 0.000 1.312 286 G CA 0.135 45.282 45.100 0.079 0.000 0.896 286 G HN 0.565 nan 8.290 nan 0.000 0.574 287 S N -0.726 115.045 115.700 0.118 0.000 2.593 287 S HA 0.460 4.930 4.470 0.000 0.000 0.269 287 S C 1.538 176.224 174.600 0.143 0.000 1.334 287 S CA 0.334 58.608 58.200 0.124 0.000 1.015 287 S CB 1.610 64.914 63.200 0.174 0.000 0.912 287 S HN 1.731 nan 8.310 nan 0.000 0.541 288 L N 1.103 122.399 121.223 0.122 0.000 2.131 288 L HA 0.042 4.382 4.340 0.000 0.000 0.210 288 L C 1.989 178.949 176.870 0.150 0.000 1.092 288 L CA 1.604 56.522 54.840 0.130 0.000 0.759 288 L CB -0.766 41.359 42.059 0.110 0.000 0.903 288 L HN 0.851 nan 8.230 nan 0.000 0.435 289 F N 0.181 120.176 119.950 0.074 0.000 2.102 289 F HA -0.233 4.294 4.527 0.000 0.000 0.298 289 F C 2.195 177.981 175.800 -0.023 0.000 1.105 289 F CA 2.056 60.110 58.000 0.091 0.000 1.239 289 F CB -0.303 38.820 39.000 0.205 0.000 0.991 289 F HN 0.185 nan 8.300 nan 0.000 0.474 290 D N -1.178 119.273 120.400 0.086 0.000 2.183 290 D HA -0.194 4.446 4.640 0.000 0.000 0.203 290 D C 1.923 178.215 176.300 -0.013 0.000 0.969 290 D CA 1.194 55.190 54.000 -0.006 0.000 0.842 290 D CB -0.517 40.369 40.800 0.143 0.000 0.957 290 D HN 0.409 nan 8.370 nan 0.000 0.484 291 Y N 1.336 121.599 120.300 -0.063 0.000 2.163 291 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 291 Y C 2.113 177.962 175.900 -0.085 0.000 1.136 291 Y CA 1.015 59.115 58.100 -0.000 0.000 1.147 291 Y CB -0.251 38.200 38.460 -0.016 0.000 0.987 291 Y HN -0.172 nan 8.280 nan 0.000 0.509 292 L N 0.500 121.537 121.223 -0.310 0.000 2.156 292 L HA -0.145 4.195 4.340 0.000 0.000 0.208 292 L C 2.039 178.528 176.870 -0.635 0.000 1.095 292 L CA 1.734 56.244 54.840 -0.551 0.000 0.770 292 L CB -0.996 40.627 42.059 -0.727 0.000 0.914 292 L HN 0.272 nan 8.230 nan 0.000 0.439 293 N N -0.981 117.303 118.700 -0.693 0.000 2.396 293 N HA -0.121 4.619 4.740 0.000 0.000 0.180 293 N C 1.954 177.299 175.510 -0.274 0.000 1.028 293 N CA 0.768 53.578 53.050 -0.399 0.000 0.893 293 N CB 0.116 38.376 38.487 -0.379 0.000 0.967 293 N HN 0.144 nan 8.380 nan 0.000 0.440 294 R N -1.846 118.472 120.500 -0.303 0.000 2.250 294 R HA 0.163 4.503 4.340 0.000 0.000 0.194 294 R C -0.456 175.494 176.300 -0.583 0.000 0.927 294 R CA 0.246 56.122 56.100 -0.375 0.000 1.052 294 R CB 0.397 30.506 30.300 -0.319 0.000 1.055 294 R HN 0.136 nan 8.270 nan 0.000 0.537 295 Y N -0.409 119.632 120.300 -0.431 0.000 2.562 295 Y HA 0.271 4.821 4.550 0.000 0.000 0.343 295 Y C -0.148 175.478 175.900 -0.458 0.000 1.025 295 Y CA -0.938 56.875 58.100 -0.479 0.000 1.082 295 Y CB 2.120 40.150 38.460 -0.716 0.000 1.264 295 Y HN -0.132 nan 8.280 nan 0.000 0.478 296 T N -0.589 113.839 114.554 -0.211 0.000 2.770 296 T HA 0.567 4.917 4.350 0.000 0.000 0.283 296 T C -0.767 173.814 174.700 -0.199 0.000 0.988 296 T CA -0.735 61.198 62.100 -0.279 0.000 0.957 296 T CB 1.047 69.641 68.868 -0.455 0.000 0.930 296 T HN 0.474 nan 8.240 nan 0.000 0.443 297 V N 3.654 123.463 119.914 -0.175 0.000 2.785 297 V HA 0.492 4.612 4.120 0.000 0.000 0.300 297 V C 0.589 176.611 176.094 -0.120 0.000 1.062 297 V CA -0.120 62.111 62.300 -0.114 0.000 1.029 297 V CB 1.548 33.329 31.823 -0.069 0.000 1.024 297 V HN 1.205 nan 8.190 nan 0.000 0.477 298 T N 4.107 118.604 114.554 -0.095 0.000 2.862 298 T HA 0.311 4.661 4.350 0.000 0.000 0.276 298 T C 1.240 175.877 174.700 -0.104 0.000 0.974 298 T CA -0.406 61.639 62.100 -0.092 0.000 0.966 298 T CB 1.503 70.328 68.868 -0.071 0.000 1.072 298 T HN 0.414 nan 8.240 nan 0.000 0.538 299 V N 0.624 120.479 119.914 -0.099 0.000 2.287 299 V HA -0.168 3.952 4.120 0.000 0.000 0.248 299 V C 2.625 178.658 176.094 -0.101 0.000 1.053 299 V CA 1.939 64.175 62.300 -0.107 0.000 1.027 299 V CB -0.729 31.040 31.823 -0.090 0.000 0.646 299 V HN 0.939 nan 8.190 nan 0.000 0.447 300 E N 0.270 120.420 120.200 -0.083 0.000 2.106 300 E HA -0.155 4.195 4.350 0.000 0.000 0.192 300 E C 2.289 178.836 176.600 -0.088 0.000 0.984 300 E CA 1.212 57.566 56.400 -0.077 0.000 0.806 300 E CB -0.339 29.324 29.700 -0.063 0.000 0.750 300 E HN 0.604 nan 8.360 nan 0.000 0.458 301 G N 1.257 110.004 108.800 -0.088 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 1.527 176.361 174.900 -0.109 0.000 1.150 301 G CA 0.680 45.726 45.100 -0.091 0.000 0.776 301 G HN 0.229 nan 8.290 nan 0.000 0.542 302 M N 0.068 119.593 119.600 -0.125 0.000 2.117 302 M HA -0.022 4.458 4.480 0.000 0.000 0.262 302 M C 2.446 178.631 176.300 -0.192 0.000 1.065 302 M CA 1.439 56.641 55.300 -0.164 0.000 1.114 302 M CB -0.216 32.269 32.600 -0.191 0.000 1.361 302 M HN 0.268 nan 8.290 nan 0.000 0.408 303 I N 0.031 120.505 120.570 -0.161 0.000 2.252 303 I HA -0.300 3.870 4.170 0.000 0.000 0.245 303 I C 2.319 178.355 176.117 -0.134 0.000 1.102 303 I CA 1.173 62.384 61.300 -0.149 0.000 1.385 303 I CB -0.499 37.437 38.000 -0.107 0.000 1.064 303 I HN 0.237 nan 8.210 nan 0.000 0.414 304 K N 0.801 121.129 120.400 -0.120 0.000 2.103 304 K HA -0.145 4.175 4.320 0.000 0.000 0.207 304 K C 2.127 178.651 176.600 -0.127 0.000 1.048 304 K CA 1.380 57.600 56.287 -0.112 0.000 0.930 304 K CB -0.247 32.184 32.500 -0.115 0.000 0.716 304 K HN 0.323 nan 8.250 nan 0.000 0.444 305 L N 0.093 121.226 121.223 -0.150 0.000 2.072 305 L HA -0.106 4.234 4.340 0.000 0.000 0.205 305 L C 2.567 179.349 176.870 -0.147 0.000 1.079 305 L CA 0.967 55.715 54.840 -0.153 0.000 0.752 305 L CB -0.480 41.491 42.059 -0.146 0.000 0.906 305 L HN 0.141 nan 8.230 nan 0.000 0.436 306 A N -0.077 122.596 122.820 -0.246 0.000 1.897 306 A HA -0.150 4.170 4.320 0.000 0.000 0.215 306 A C 2.285 179.840 177.584 -0.049 0.000 1.181 306 A CA 1.204 53.002 52.037 -0.398 0.000 0.620 306 A CB -0.639 17.901 19.000 -0.767 0.000 0.821 306 A HN 0.329 nan 8.150 nan 0.000 0.443 307 L N 0.505 121.701 121.223 -0.044 0.000 2.046 307 L HA -0.199 4.141 4.340 0.000 0.000 0.208 307 L C 2.975 179.872 176.870 0.045 0.000 1.077 307 L CA 2.002 56.856 54.840 0.023 0.000 0.747 307 L CB -0.238 41.814 42.059 -0.012 0.000 0.896 307 L HN 0.575 nan 8.230 nan 0.000 0.432 308 S N -2.224 113.481 115.700 0.008 0.000 2.368 308 S HA -0.184 4.286 4.470 0.000 0.000 0.225 308 S C 1.806 176.434 174.600 0.047 0.000 1.030 308 S CA 1.583 59.790 58.200 0.011 0.000 0.999 308 S CB -0.981 62.191 63.200 -0.048 0.000 0.844 308 S HN 0.449 nan 8.310 nan 0.000 0.459 309 T N 2.545 117.144 114.554 0.075 0.000 2.821 309 T HA 0.171 4.521 4.350 0.000 0.000 0.267 309 T C 2.201 176.967 174.700 0.109 0.000 1.046 309 T CA 1.194 63.363 62.100 0.114 0.000 1.139 309 T CB -0.644 68.355 68.868 0.218 0.000 0.871 309 T HN 0.603 nan 8.240 nan 0.000 0.454 310 A N 1.426 124.344 122.820 0.163 0.000 1.897 310 A HA -0.015 4.305 4.320 0.000 0.000 0.215 310 A C 2.574 180.178 177.584 0.032 0.000 1.181 310 A CA 1.580 53.671 52.037 0.090 0.000 0.620 310 A CB -0.683 18.418 19.000 0.169 0.000 0.821 310 A HN 0.430 nan 8.150 nan 0.000 0.443 311 S N -0.213 115.526 115.700 0.065 0.000 2.406 311 S HA -0.004 4.466 4.470 0.000 0.000 0.228 311 S C 2.013 176.645 174.600 0.053 0.000 1.020 311 S CA 0.875 59.122 58.200 0.078 0.000 0.965 311 S CB -0.476 62.809 63.200 0.142 0.000 0.798 311 S HN 0.740 nan 8.310 nan 0.000 0.488 312 G N 1.614 110.452 108.800 0.063 0.000 2.414 312 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 312 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 312 G C 1.317 176.207 174.900 -0.017 0.000 1.188 312 G CA 0.602 45.732 45.100 0.050 0.000 0.783 312 G HN 0.423 nan 8.290 nan 0.000 0.537 313 L N 1.093 122.268 121.223 -0.079 0.000 2.291 313 L HA 0.324 4.664 4.340 0.000 0.000 0.214 313 L C 2.975 179.665 176.870 -0.301 0.000 1.120 313 L CA 1.475 56.190 54.840 -0.208 0.000 0.799 313 L CB -0.295 41.589 42.059 -0.292 0.000 0.925 313 L HN 0.234 nan 8.230 nan 0.000 0.446 314 A N -1.545 121.177 122.820 -0.164 0.000 1.930 314 A HA -0.268 4.052 4.320 0.000 0.000 0.217 314 A C 2.186 179.735 177.584 -0.058 0.000 1.175 314 A CA 1.693 53.670 52.037 -0.100 0.000 0.627 314 A CB -0.802 18.174 19.000 -0.041 0.000 0.815 314 A HN 0.626 nan 8.150 nan 0.000 0.443 315 H N -0.679 118.277 119.070 -0.191 0.000 2.403 315 H HA 0.143 4.699 4.556 0.000 0.000 0.298 315 H C 1.754 177.029 175.328 -0.088 0.000 1.059 315 H CA 1.438 57.350 56.048 -0.227 0.000 1.363 315 H CB -0.081 29.349 29.762 -0.553 0.000 1.410 315 H HN 0.367 nan 8.280 nan 0.000 0.528 316 L N -0.784 120.473 121.223 0.056 0.000 2.027 316 L HA -0.171 4.169 4.340 0.000 0.000 0.206 316 L C 2.170 179.159 176.870 0.198 0.000 1.074 316 L CA 1.446 56.355 54.840 0.116 0.000 0.745 316 L CB -0.418 41.731 42.059 0.149 0.000 0.898 316 L HN 0.496 nan 8.230 nan 0.000 0.433 317 H N -1.547 117.548 119.070 0.041 0.000 2.462 317 H HA -0.057 4.499 4.556 0.000 0.000 0.292 317 H C 1.006 176.360 175.328 0.042 0.000 1.049 317 H CA -0.259 55.834 56.048 0.075 0.000 1.334 317 H CB 0.201 29.996 29.762 0.055 0.000 1.404 317 H HN 0.188 nan 8.280 nan 0.000 0.544 318 M N 2.001 121.647 119.600 0.077 0.000 2.246 318 M HA -0.024 4.456 4.480 0.000 0.000 0.350 318 M C -0.210 176.060 176.300 -0.051 0.000 1.406 318 M CA 0.624 55.910 55.300 -0.024 0.000 1.089 318 M CB 0.455 32.971 32.600 -0.140 0.000 1.782 318 M HN 0.037 nan 8.290 nan 0.000 0.457 319 E N 5.379 125.564 120.200 -0.025 0.000 2.165 319 E HA 0.407 4.757 4.350 0.000 0.000 0.266 319 E C -1.586 174.983 176.600 -0.051 0.000 0.889 319 E CA -0.554 55.822 56.400 -0.040 0.000 0.756 319 E CB 0.956 30.646 29.700 -0.016 0.000 1.131 319 E HN 0.712 nan 8.360 nan 0.000 0.411 320 I N 4.707 125.237 120.570 -0.066 0.000 2.328 320 I HA 0.204 4.374 4.170 0.000 0.000 0.287 320 I C -0.435 175.650 176.117 -0.053 0.000 1.012 320 I CA -0.768 60.500 61.300 -0.054 0.000 1.195 320 I CB 1.442 39.410 38.000 -0.054 0.000 1.350 320 I HN 0.201 nan 8.210 nan 0.000 0.464 321 V N 5.323 125.209 119.914 -0.046 0.000 2.465 321 V HA 0.728 4.848 4.120 0.000 0.000 0.279 321 V C 0.898 176.967 176.094 -0.040 0.000 1.045 321 V CA -0.196 62.074 62.300 -0.050 0.000 0.938 321 V CB 0.940 32.733 31.823 -0.049 0.000 0.986 321 V HN 1.053 nan 8.190 nan 0.000 0.467 322 G N 2.531 111.305 108.800 -0.043 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 0.292 175.172 174.900 -0.034 0.000 1.041 322 G CA 0.466 45.545 45.100 -0.034 0.000 0.928 322 G HN 0.917 nan 8.290 nan 0.000 0.558 323 T N -0.291 114.238 114.554 -0.042 0.000 12.481 323 T HA -0.446 3.904 4.350 0.000 0.000 0.418 323 T C 2.055 176.733 174.700 -0.037 0.000 1.450 323 T CA 3.325 65.401 62.100 -0.041 0.000 2.393 323 T CB -1.128 67.719 68.868 -0.035 0.000 2.837 323 T HN 1.408 nan 8.240 nan 0.000 0.792 324 Q N 3.263 123.046 119.800 -0.029 0.000 2.364 324 Q HA 0.362 4.702 4.340 0.000 0.000 0.207 324 Q C 1.522 177.508 176.000 -0.024 0.000 0.970 324 Q CA 1.521 57.310 55.803 -0.023 0.000 0.888 324 Q CB -0.733 27.995 28.738 -0.016 0.000 0.951 324 Q HN 0.884 nan 8.270 nan 0.000 0.469 325 G N 1.048 109.829 108.800 -0.032 0.000 2.485 325 G HA2 0.367 4.327 3.960 0.000 0.000 0.260 325 G HA3 0.367 4.327 3.960 0.000 0.000 0.260 325 G C -0.798 174.074 174.900 -0.046 0.000 1.459 325 G CA -0.492 44.586 45.100 -0.037 0.000 1.060 325 G HN 0.379 nan 8.290 nan 0.000 0.546 326 K N -0.095 120.269 120.400 -0.060 0.000 2.371 326 K HA 0.593 4.913 4.320 0.000 0.000 0.251 326 K C -3.018 173.530 176.600 -0.086 0.000 0.934 326 K CA -1.861 54.384 56.287 -0.069 0.000 0.798 326 K CB 2.902 35.366 32.500 -0.060 0.000 1.204 326 K HN 0.244 nan 8.250 nan 0.000 0.427 327 P HA 0.097 nan 4.420 nan 0.000 0.276 327 P C -0.776 176.474 177.300 -0.082 0.000 1.244 327 P CA -0.534 62.494 63.100 -0.121 0.000 0.801 327 P CB 0.997 32.603 31.700 -0.157 0.000 1.006 328 A N 2.558 125.334 122.820 -0.073 0.000 2.451 328 A HA 0.408 4.728 4.320 0.000 0.000 0.266 328 A C 0.161 177.810 177.584 0.108 0.000 1.119 328 A CA -0.146 51.924 52.037 0.055 0.000 0.786 328 A CB -1.024 18.068 19.000 0.154 0.000 1.061 328 A HN 0.422 nan 8.150 nan 0.000 0.503 329 I N 2.086 122.784 120.570 0.213 0.000 2.406 329 I HA 0.540 4.710 4.170 0.000 0.000 0.290 329 I C 0.472 176.788 176.117 0.330 0.000 0.999 329 I CA -0.192 61.249 61.300 0.235 0.000 1.124 329 I CB 2.082 40.127 38.000 0.076 0.000 1.289 329 I HN 0.631 nan 8.210 nan 0.000 0.441 330 A N 4.284 127.289 122.820 0.307 0.000 2.288 330 A HA 0.355 4.675 4.320 0.000 0.000 0.320 330 A C 0.724 178.400 177.584 0.154 0.000 1.217 330 A CA -0.405 51.725 52.037 0.154 0.000 0.840 330 A CB 0.306 19.226 19.000 -0.133 0.000 1.179 330 A HN 0.903 nan 8.150 nan 0.000 0.504 331 H N 1.984 121.128 119.070 0.123 0.000 2.357 331 H HA -0.097 4.459 4.556 0.000 0.000 0.301 331 H C 0.953 176.339 175.328 0.096 0.000 1.082 331 H CA 2.156 58.260 56.048 0.094 0.000 1.342 331 H CB 0.166 29.983 29.762 0.091 0.000 1.389 331 H HN 0.956 nan 8.280 nan 0.000 0.511 332 R N -0.779 119.856 120.500 0.224 0.000 4.037 332 R HA -0.231 4.109 4.340 0.000 0.000 0.418 332 R C -0.276 176.160 176.300 0.228 0.000 0.701 332 R CA 1.715 57.936 56.100 0.202 0.000 1.660 332 R CB -1.416 28.970 30.300 0.144 0.000 2.238 332 R HN 0.381 nan 8.270 nan 0.000 0.429 333 D N 0.471 121.052 120.400 0.302 0.000 2.405 333 D HA 0.356 4.996 4.640 0.000 0.000 0.264 333 D C -1.105 175.389 176.300 0.323 0.000 1.240 333 D CA -0.226 53.940 54.000 0.276 0.000 0.893 333 D CB 0.526 41.448 40.800 0.203 0.000 1.198 333 D HN 0.083 nan 8.370 nan 0.000 0.514 334 L N 3.734 125.051 121.223 0.156 0.000 2.275 334 L HA 0.537 4.877 4.340 0.000 0.000 0.288 334 L C 0.052 176.760 176.870 -0.271 0.000 1.046 334 L CA -0.281 54.522 54.840 -0.062 0.000 0.805 334 L CB 0.822 42.848 42.059 -0.055 0.000 1.193 334 L HN 0.328 nan 8.230 nan 0.000 0.426 335 K N -0.051 120.127 120.400 -0.370 0.000 2.548 335 K HA 0.363 4.683 4.320 0.000 0.000 0.282 335 K C 0.415 176.878 176.600 -0.229 0.000 1.006 335 K CA -0.461 55.400 56.287 -0.711 0.000 0.892 335 K CB 1.349 33.310 32.500 -0.899 0.000 1.499 335 K HN 0.316 nan 8.250 nan 0.000 0.433 336 S N 0.346 116.015 115.700 -0.052 0.000 2.399 336 S HA -0.152 4.318 4.470 0.000 0.000 0.231 336 S C 1.368 176.066 174.600 0.162 0.000 1.022 336 S CA 1.008 59.318 58.200 0.184 0.000 0.983 336 S CB -0.412 63.058 63.200 0.449 0.000 0.803 336 S HN 0.634 nan 8.310 nan 0.000 0.480 337 K N 1.259 121.702 120.400 0.070 0.000 2.155 337 K HA 0.111 4.431 4.320 0.000 0.000 0.203 337 K C 1.503 178.133 176.600 0.050 0.000 1.052 337 K CA 1.084 57.394 56.287 0.038 0.000 0.948 337 K CB -0.203 32.229 32.500 -0.114 0.000 0.728 337 K HN 0.295 nan 8.250 nan 0.000 0.448 338 N N 0.513 119.227 118.700 0.024 0.000 2.446 338 N HA 0.047 4.787 4.740 0.000 0.000 0.179 338 N C 0.100 175.646 175.510 0.060 0.000 1.054 338 N CA 0.606 53.696 53.050 0.066 0.000 0.905 338 N CB 0.300 38.840 38.487 0.087 0.000 0.973 338 N HN 0.114 nan 8.380 nan 0.000 0.448 339 I N 1.446 122.036 120.570 0.033 0.000 2.321 339 I HA 0.226 4.396 4.170 0.000 0.000 0.291 339 I C -0.259 175.865 176.117 0.012 0.000 0.998 339 I CA -0.474 60.835 61.300 0.015 0.000 1.227 339 I CB 1.309 39.309 38.000 0.001 0.000 1.368 339 I HN -0.264 nan 8.210 nan 0.000 0.466 340 L N 6.671 127.879 121.223 -0.024 0.000 2.334 340 L HA 0.585 4.925 4.340 0.000 0.000 0.275 340 L C -0.303 176.421 176.870 -0.242 0.000 1.036 340 L CA -0.871 53.918 54.840 -0.084 0.000 0.807 340 L CB 1.990 44.031 42.059 -0.029 0.000 1.231 340 L HN 0.331 nan 8.230 nan 0.000 0.438 341 V N 3.087 122.817 119.914 -0.307 0.000 2.417 341 V HA 0.366 4.486 4.120 0.000 0.000 0.291 341 V C 0.004 175.794 176.094 -0.507 0.000 1.024 341 V CA -0.635 61.390 62.300 -0.458 0.000 0.861 341 V CB 1.547 32.992 31.823 -0.630 0.000 0.985 341 V HN 0.696 nan 8.190 nan 0.000 0.436 342 K N 4.012 124.090 120.400 -0.536 0.000 2.136 342 K HA 0.236 4.556 4.320 0.000 0.000 0.237 342 K C 1.073 177.486 176.600 -0.311 0.000 1.048 342 K CA -0.138 55.935 56.287 -0.356 0.000 0.880 342 K CB 0.462 32.806 32.500 -0.260 0.000 1.105 342 K HN 0.650 nan 8.250 nan 0.000 0.507 343 K N 1.117 121.473 120.400 -0.074 0.000 2.147 343 K HA -0.134 4.186 4.320 0.000 0.000 0.205 343 K C 1.136 177.656 176.600 -0.134 0.000 1.049 343 K CA 1.523 57.812 56.287 0.003 0.000 0.936 343 K CB 0.010 32.554 32.500 0.072 0.000 0.722 343 K HN 0.560 nan 8.250 nan 0.000 0.446 344 N N -0.400 118.198 118.700 -0.169 0.000 2.383 344 N HA -0.006 4.734 4.740 0.000 0.000 0.192 344 N C 0.383 175.751 175.510 -0.236 0.000 1.141 344 N CA 0.920 53.874 53.050 -0.159 0.000 0.851 344 N CB 0.575 38.999 38.487 -0.105 0.000 0.976 344 N HN 0.203 nan 8.380 nan 0.000 0.465 345 G N -0.009 108.553 108.800 -0.397 0.000 2.256 345 G HA2 -0.215 3.745 3.960 0.000 0.000 0.272 345 G HA3 -0.215 3.745 3.960 0.000 0.000 0.272 345 G C -0.522 174.179 174.900 -0.332 0.000 1.076 345 G CA 0.412 45.249 45.100 -0.438 0.000 0.882 345 G HN 0.468 nan 8.290 nan 0.000 0.497 346 T N -0.560 113.800 114.554 -0.324 0.000 2.876 346 T HA 0.558 4.908 4.350 0.000 0.000 0.289 346 T C 0.287 174.824 174.700 -0.272 0.000 1.014 346 T CA -0.451 61.503 62.100 -0.242 0.000 0.986 346 T CB 2.112 70.871 68.868 -0.182 0.000 1.021 346 T HN 0.413 nan 8.240 nan 0.000 0.458 347 C N 2.688 121.865 119.300 -0.204 0.000 2.405 347 C HA 0.743 5.203 4.460 0.000 0.000 0.365 347 C C 0.822 175.728 174.990 -0.139 0.000 1.233 347 C CA -0.822 58.086 59.018 -0.184 0.000 2.230 347 C CB -0.767 26.902 27.740 -0.118 0.000 2.443 347 C HN 1.110 nan 8.230 nan 0.000 0.556 348 C N 3.672 122.888 119.300 -0.140 0.000 2.481 348 C HA 0.615 5.075 4.460 0.000 0.000 0.324 348 C C -0.571 174.422 174.990 0.005 0.000 1.170 348 C CA -0.911 58.071 59.018 -0.060 0.000 1.361 348 C CB -0.537 27.153 27.740 -0.084 0.000 1.977 348 C HN 0.697 nan 8.230 nan 0.000 0.459 349 I N 3.165 123.768 120.570 0.055 0.000 2.533 349 I HA 0.505 4.675 4.170 0.000 0.000 0.284 349 I C 0.784 177.013 176.117 0.187 0.000 1.109 349 I CA 0.565 61.909 61.300 0.072 0.000 1.412 349 I CB 0.057 38.081 38.000 0.039 0.000 1.396 349 I HN 1.052 nan 8.210 nan 0.000 0.543 350 A N 4.463 127.415 122.820 0.220 0.000 2.437 350 A HA 0.624 4.944 4.320 0.000 0.000 0.292 350 A C -0.291 177.524 177.584 0.386 0.000 1.173 350 A CA -0.578 51.653 52.037 0.323 0.000 0.785 350 A CB 0.846 19.998 19.000 0.253 0.000 1.351 350 A HN 0.797 nan 8.150 nan 0.000 0.431 351 D N -1.314 119.317 120.400 0.384 0.000 3.908 351 D HA -0.114 4.526 4.640 0.000 0.000 0.237 351 D C -0.581 175.815 176.300 0.160 0.000 1.091 351 D CA 0.629 54.822 54.000 0.321 0.000 1.147 351 D CB -1.110 39.861 40.800 0.285 0.000 0.857 351 D HN 0.441 nan 8.370 nan 0.000 0.410 352 L N 2.694 123.954 121.223 0.062 0.000 2.928 352 L HA 0.410 4.750 4.340 0.000 0.000 0.246 352 L C 2.250 179.043 176.870 -0.128 0.000 1.239 352 L CA 0.169 54.891 54.840 -0.196 0.000 1.035 352 L CB 0.407 42.241 42.059 -0.375 0.000 1.360 352 L HN 0.558 nan 8.230 nan 0.000 0.529 353 G N 0.032 108.840 108.800 0.013 0.000 2.422 353 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 353 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 353 G C 1.264 176.164 174.900 -0.000 0.000 1.140 353 G CA 0.457 45.575 45.100 0.031 0.000 0.775 353 G HN 0.344 nan 8.290 nan 0.000 0.545 354 L N 0.646 121.879 121.223 0.017 0.000 2.640 354 L HA 0.428 4.768 4.340 0.000 0.000 0.230 354 L C 1.601 178.440 176.870 -0.052 0.000 1.123 354 L CA -0.440 54.418 54.840 0.030 0.000 0.900 354 L CB 0.247 42.377 42.059 0.118 0.000 1.146 354 L HN 0.180 nan 8.230 nan 0.000 0.484 355 A N 0.297 123.037 122.820 -0.133 0.000 2.406 355 A HA 0.402 4.722 4.320 0.000 0.000 0.243 355 A C -0.351 177.176 177.584 -0.095 0.000 1.082 355 A CA 0.014 51.969 52.037 -0.137 0.000 0.786 355 A CB 0.807 19.690 19.000 -0.194 0.000 1.029 355 A HN -0.032 nan 8.150 nan 0.000 0.495 356 V N 2.734 122.615 119.914 -0.054 0.000 2.531 356 V HA 0.543 4.663 4.120 0.000 0.000 0.301 356 V C -0.116 175.994 176.094 0.027 0.000 1.034 356 V CA -0.777 61.496 62.300 -0.046 0.000 0.865 356 V CB 1.375 33.110 31.823 -0.146 0.000 0.995 356 V HN 0.998 nan 8.190 nan 0.000 0.424 357 R N 3.964 124.418 120.500 -0.077 0.000 2.500 357 R HA 0.583 4.923 4.340 0.000 0.000 0.275 357 R C -1.100 175.035 176.300 -0.275 0.000 1.051 357 R CA -0.576 55.440 56.100 -0.140 0.000 1.088 357 R CB 1.194 31.408 30.300 -0.143 0.000 1.063 357 R HN 0.896 nan 8.270 nan 0.000 0.511 358 H N 0.151 118.890 119.070 -0.551 0.000 3.026 358 H HA 0.203 4.759 4.556 0.000 0.000 0.352 358 H C -1.914 173.149 175.328 -0.442 0.000 1.090 358 H CA -0.753 54.864 56.048 -0.719 0.000 1.268 358 H CB 1.598 30.346 29.762 -1.690 0.000 1.816 358 H HN 0.561 nan 8.280 nan 0.000 0.518 359 D N 2.253 122.118 120.400 -0.893 0.000 2.425 359 D HA 0.198 4.838 4.640 0.000 0.000 0.240 359 D C 0.685 176.542 176.300 -0.739 0.000 1.080 359 D CA -0.045 53.586 54.000 -0.614 0.000 0.836 359 D CB 1.475 42.063 40.800 -0.354 0.000 1.125 359 D HN 0.503 nan 8.370 nan 0.000 0.525 360 S N 2.647 118.070 115.700 -0.461 0.000 2.428 360 S HA -0.109 4.361 4.470 0.000 0.000 0.230 360 S C 2.012 176.517 174.600 -0.159 0.000 1.014 360 S CA 0.591 58.649 58.200 -0.236 0.000 0.957 360 S CB -0.151 63.005 63.200 -0.073 0.000 0.784 360 S HN 0.472 nan 8.310 nan 0.000 0.499 361 A N 1.858 124.582 122.820 -0.160 0.000 2.015 361 A HA 0.020 4.340 4.320 0.000 0.000 0.219 361 A C 2.311 179.833 177.584 -0.104 0.000 1.163 361 A CA 1.798 53.769 52.037 -0.110 0.000 0.646 361 A CB -0.896 18.044 19.000 -0.100 0.000 0.806 361 A HN 0.753 nan 8.150 nan 0.000 0.448 362 T N -4.660 109.810 114.554 -0.139 0.000 2.975 362 T HA 0.288 4.638 4.350 0.000 0.000 0.261 362 T C 0.160 174.795 174.700 -0.108 0.000 0.984 362 T CA 0.571 62.605 62.100 -0.111 0.000 0.911 362 T CB -0.002 68.803 68.868 -0.105 0.000 1.127 362 T HN 0.376 nan 8.240 nan 0.000 0.514 363 D N 1.546 121.851 120.400 -0.158 0.000 2.956 363 D HA -0.127 4.513 4.640 0.000 0.000 0.240 363 D C -0.910 175.364 176.300 -0.044 0.000 1.141 363 D CA 0.931 54.885 54.000 -0.077 0.000 0.820 363 D CB -1.248 39.555 40.800 0.004 0.000 0.988 363 D HN 0.542 nan 8.370 nan 0.000 0.417 364 T N 1.645 116.125 114.554 -0.123 0.000 2.909 364 T HA 0.655 5.005 4.350 0.000 0.000 0.299 364 T C 0.144 174.814 174.700 -0.049 0.000 1.073 364 T CA -0.834 61.228 62.100 -0.064 0.000 0.999 364 T CB 1.439 70.253 68.868 -0.090 0.000 1.098 364 T HN 0.412 nan 8.240 nan 0.000 0.477 365 I N -0.196 120.365 120.570 -0.015 0.000 2.447 365 I HA 0.488 4.658 4.170 0.000 0.000 0.287 365 I C 0.712 176.795 176.117 -0.057 0.000 1.023 365 I CA -1.080 60.194 61.300 -0.043 0.000 1.083 365 I CB 1.816 39.805 38.000 -0.019 0.000 1.245 365 I HN 0.533 nan 8.210 nan 0.000 0.434 366 D N 5.590 125.943 120.400 -0.078 0.000 2.149 366 D HA -0.187 4.453 4.640 0.000 0.000 0.198 366 D C 0.914 177.189 176.300 -0.042 0.000 0.990 366 D CA 1.248 55.213 54.000 -0.059 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 -1.771 118.764 120.570 -0.060 0.000 3.211 367 I HA 0.458 4.628 4.170 0.000 0.000 0.297 367 I C 0.132 176.235 176.117 -0.024 0.000 1.095 367 I CA -1.220 60.052 61.300 -0.046 0.000 1.239 367 I CB 0.571 38.522 38.000 -0.081 0.000 1.455 367 I HN -0.019 nan 8.210 nan 0.000 0.630 368 A N 2.977 125.799 122.820 0.004 0.000 2.341 368 A HA 0.664 4.984 4.320 0.000 0.000 0.326 368 A C -2.428 175.163 177.584 0.011 0.000 1.402 368 A CA -1.371 50.685 52.037 0.032 0.000 0.957 368 A CB -0.736 18.311 19.000 0.078 0.000 1.151 368 A HN 0.638 nan 8.150 nan 0.000 0.533 369 P HA 0.298 nan 4.420 nan 0.000 0.291 369 P C -0.377 176.958 177.300 0.059 0.000 1.340 369 P CA -0.268 62.858 63.100 0.043 0.000 0.799 369 P CB 0.818 32.606 31.700 0.147 0.000 0.917 370 N N 0.650 119.364 118.700 0.022 0.000 2.003 370 N HA -0.029 4.711 4.740 0.000 0.000 0.271 370 N C 0.109 175.684 175.510 0.108 0.000 1.166 370 N CA -0.314 52.788 53.050 0.086 0.000 0.760 370 N CB -0.080 38.491 38.487 0.139 0.000 1.607 370 N HN 0.391 nan 8.380 nan 0.000 0.588 371 H N 0.235 119.353 119.070 0.080 0.000 2.670 371 H HA 0.523 5.079 4.556 0.000 0.000 0.361 371 H C -0.521 174.862 175.328 0.091 0.000 1.169 371 H CA -0.965 55.127 56.048 0.073 0.000 1.198 371 H CB 1.358 31.160 29.762 0.067 0.000 1.700 371 H HN 0.243 nan 8.280 nan 0.000 0.542 372 R N 0.948 121.551 120.500 0.172 0.000 2.438 372 R HA 0.461 4.801 4.340 0.000 0.000 0.287 372 R C -0.405 176.006 176.300 0.186 0.000 1.077 372 R CA -0.626 55.549 56.100 0.125 0.000 1.034 372 R CB 0.734 31.093 30.300 0.098 0.000 0.993 372 R HN 0.445 nan 8.270 nan 0.000 0.459 373 V N -0.960 119.044 119.914 0.149 0.000 2.876 373 V HA 0.911 5.031 4.120 0.000 0.000 0.312 373 V C 0.359 176.550 176.094 0.162 0.000 1.085 373 V CA 0.029 62.435 62.300 0.178 0.000 0.945 373 V CB 1.149 33.072 31.823 0.167 0.000 1.017 373 V HN 1.260 nan 8.190 nan 0.000 0.428 374 G N 2.226 111.124 108.800 0.164 0.000 2.610 374 G HA2 0.021 3.981 3.960 0.000 0.000 0.304 374 G HA3 0.021 3.981 3.960 0.000 0.000 0.304 374 G C -0.296 174.685 174.900 0.134 0.000 1.309 374 G CA -0.364 44.827 45.100 0.152 0.000 0.906 374 G HN 1.462 nan 8.290 nan 0.000 0.521 375 T N 0.982 115.625 114.554 0.149 0.000 2.870 375 T HA 0.373 4.723 4.350 0.000 0.000 0.300 375 T C 1.629 176.438 174.700 0.182 0.000 0.989 375 T CA 0.526 62.724 62.100 0.163 0.000 1.139 375 T CB 1.387 70.382 68.868 0.213 0.000 0.920 375 T HN 0.661 nan 8.240 nan 0.000 0.537 376 K N 1.922 122.396 120.400 0.124 0.000 2.147 376 K HA -0.063 4.257 4.320 0.000 0.000 0.205 376 K C 2.360 179.005 176.600 0.076 0.000 1.049 376 K CA 0.954 57.291 56.287 0.084 0.000 0.936 376 K CB 0.002 32.528 32.500 0.042 0.000 0.722 376 K HN 0.375 nan 8.250 nan 0.000 0.446 377 R N -0.584 119.974 120.500 0.097 0.000 2.115 377 R HA -0.101 4.239 4.340 0.000 0.000 0.230 377 R C 0.959 177.229 176.300 -0.050 0.000 1.111 377 R CA 1.391 57.499 56.100 0.013 0.000 0.976 377 R CB 0.041 30.343 30.300 0.005 0.000 0.870 377 R HN 0.268 nan 8.270 nan 0.000 0.445 378 Y N -0.717 119.666 120.300 0.138 0.000 2.485 378 Y HA 0.235 4.785 4.550 0.000 0.000 0.260 378 Y C 0.391 176.429 175.900 0.229 0.000 1.173 378 Y CA -0.297 57.905 58.100 0.170 0.000 1.252 378 Y CB 0.331 38.880 38.460 0.147 0.000 1.123 378 Y HN -0.066 nan 8.280 nan 0.000 0.524 379 M N 0.852 120.620 119.600 0.280 0.000 2.239 379 M HA 0.262 4.742 4.480 0.000 0.000 0.348 379 M C 0.566 176.976 176.300 0.183 0.000 1.239 379 M CA -0.249 55.173 55.300 0.203 0.000 1.114 379 M CB 0.597 33.259 32.600 0.102 0.000 1.641 379 M HN 0.225 nan 8.290 nan 0.000 0.453 380 A N 5.869 128.730 122.820 0.068 0.000 2.407 380 A HA 0.320 4.640 4.320 0.000 0.000 0.248 380 A C -1.551 175.848 177.584 -0.308 0.000 1.082 380 A CA -1.294 50.584 52.037 -0.265 0.000 0.785 380 A CB -0.337 18.561 19.000 -0.169 0.000 1.020 380 A HN 0.664 nan 8.150 nan 0.000 0.489 381 P HA -0.178 nan 4.420 nan 0.000 0.216 381 P C 0.646 177.830 177.300 -0.193 0.000 1.150 381 P CA 1.538 64.471 63.100 -0.280 0.000 0.837 381 P CB 0.140 31.670 31.700 -0.284 0.000 0.786 382 E N -0.102 119.981 120.200 -0.196 0.000 2.110 382 E HA -0.106 4.244 4.350 0.000 0.000 0.193 382 E C 2.115 178.632 176.600 -0.138 0.000 0.988 382 E CA 1.032 57.337 56.400 -0.157 0.000 0.804 382 E CB -1.008 28.590 29.700 -0.170 0.000 0.745 382 E HN 0.097 nan 8.360 nan 0.000 0.458 383 V N 0.742 120.577 119.914 -0.132 0.000 2.379 383 V HA -0.198 3.922 4.120 0.000 0.000 0.245 383 V C 2.193 178.248 176.094 -0.064 0.000 1.044 383 V CA 1.321 63.566 62.300 -0.091 0.000 1.036 383 V CB -0.468 31.322 31.823 -0.055 0.000 0.664 383 V HN 0.202 nan 8.190 nan 0.000 0.453 384 L N 1.168 122.345 121.223 -0.077 0.000 2.046 384 L HA -0.179 4.161 4.340 0.000 0.000 0.208 384 L C 1.976 178.807 176.870 -0.065 0.000 1.077 384 L CA 2.142 56.942 54.840 -0.068 0.000 0.747 384 L CB -0.590 41.413 42.059 -0.092 0.000 0.896 384 L HN 0.619 nan 8.230 nan 0.000 0.432 385 D N -2.963 117.391 120.400 -0.078 0.000 2.358 385 D HA -0.058 4.582 4.640 0.000 0.000 0.224 385 D C 0.367 176.632 176.300 -0.058 0.000 1.123 385 D CA -0.171 53.789 54.000 -0.067 0.000 0.833 385 D CB -0.025 40.731 40.800 -0.074 0.000 0.946 385 D HN 0.102 nan 8.370 nan 0.000 0.505 386 D N -0.385 119.981 120.400 -0.057 0.000 3.039 386 D HA -0.225 4.415 4.640 0.000 0.000 0.222 386 D C 0.901 177.164 176.300 -0.061 0.000 1.179 386 D CA 1.212 55.182 54.000 -0.049 0.000 0.880 386 D CB -1.123 39.660 40.800 -0.028 0.000 1.115 386 D HN 0.526 nan 8.370 nan 0.000 0.416 387 S N -0.444 115.209 115.700 -0.078 0.000 2.527 387 S HA 0.017 4.487 4.470 0.000 0.000 0.222 387 S C 0.973 175.509 174.600 -0.107 0.000 0.985 387 S CA -0.281 57.869 58.200 -0.084 0.000 0.921 387 S CB 0.433 63.582 63.200 -0.085 0.000 0.772 387 S HN 0.421 nan 8.310 nan 0.000 0.529 388 I N 3.384 123.876 120.570 -0.130 0.000 2.668 388 I HA 0.032 4.202 4.170 0.000 0.000 0.285 388 I C 0.313 176.330 176.117 -0.167 0.000 1.168 388 I CA 0.050 61.239 61.300 -0.184 0.000 1.424 388 I CB 0.372 38.225 38.000 -0.245 0.000 1.377 388 I HN 0.219 nan 8.210 nan 0.000 0.560 389 N N 7.792 126.387 118.700 -0.175 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 0.797 39.235 38.487 -0.081 0.000 1.180 389 N HN 0.755 nan 8.380 nan 0.000 0.505 390 M N 2.143 121.721 119.600 -0.036 0.000 2.557 390 M HA -0.103 4.377 4.480 0.000 0.000 0.259 390 M C 2.055 178.527 176.300 0.287 0.000 1.086 390 M CA 0.903 56.269 55.300 0.109 0.000 1.096 390 M CB 0.091 32.794 32.600 0.170 0.000 1.424 390 M HN 0.467 nan 8.290 nan 0.000 0.488 391 K N -0.170 120.340 120.400 0.184 0.000 2.103 391 K HA -0.076 4.244 4.320 0.000 0.000 0.204 391 K C 0.526 177.241 176.600 0.192 0.000 1.052 391 K CA 0.731 57.120 56.287 0.171 0.000 0.945 391 K CB 0.113 32.687 32.500 0.124 0.000 0.722 391 K HN 0.280 nan 8.250 nan 0.000 0.443 392 H N -0.182 118.945 119.070 0.096 0.000 2.722 392 H HA -0.056 4.500 4.556 0.000 0.000 0.328 392 H C 0.416 175.848 175.328 0.173 0.000 1.067 392 H CA 0.244 56.337 56.048 0.075 0.000 1.447 392 H CB 0.829 30.583 29.762 -0.012 0.000 1.469 392 H HN 0.143 nan 8.280 nan 0.000 0.544 393 F N 3.248 123.189 119.950 -0.015 0.000 2.416 393 F HA -0.048 4.479 4.527 0.000 0.000 0.296 393 F C 1.975 177.805 175.800 0.049 0.000 1.099 393 F CA 0.485 58.476 58.000 -0.015 0.000 1.427 393 F CB 0.331 38.961 39.000 -0.617 0.000 1.079 393 F HN 0.524 nan 8.300 nan 0.000 0.536 394 E N 0.266 120.463 120.200 -0.004 0.000 2.153 394 E HA -0.185 4.165 4.350 0.000 0.000 0.194 394 E C 2.431 178.951 176.600 -0.133 0.000 0.988 394 E CA 1.347 57.708 56.400 -0.066 0.000 0.811 394 E CB -0.574 29.180 29.700 0.090 0.000 0.746 394 E HN 0.533 nan 8.360 nan 0.000 0.466 395 S N 0.065 115.688 115.700 -0.127 0.000 2.382 395 S HA -0.118 4.352 4.470 0.000 0.000 0.228 395 S C 1.993 176.383 174.600 -0.350 0.000 1.027 395 S CA 0.765 58.809 58.200 -0.259 0.000 0.991 395 S CB -0.661 62.330 63.200 -0.347 0.000 0.823 395 S HN 0.156 nan 8.310 nan 0.000 0.469 396 F N 1.894 121.669 119.950 -0.291 0.000 2.206 396 F HA 0.220 4.747 4.527 0.000 0.000 0.298 396 F C 2.642 178.235 175.800 -0.346 0.000 1.090 396 F CA 0.816 58.624 58.000 -0.320 0.000 1.323 396 F CB -0.215 38.521 39.000 -0.440 0.000 1.028 396 F HN 0.104 nan 8.300 nan 0.000 0.492 397 K N 0.249 120.432 120.400 -0.361 0.000 2.025 397 K HA -0.130 4.191 4.320 0.000 0.000 0.207 397 K C 2.128 178.681 176.600 -0.079 0.000 1.049 397 K CA 1.312 57.344 56.287 -0.425 0.000 0.933 397 K CB -0.162 31.960 32.500 -0.629 0.000 0.714 397 K HN 0.144 nan 8.250 nan 0.000 0.438 398 R N 0.128 120.588 120.500 -0.068 0.000 2.148 398 R HA -0.041 4.299 4.340 0.000 0.000 0.227 398 R C 2.192 178.529 176.300 0.062 0.000 1.103 398 R CA 1.044 57.153 56.100 0.015 0.000 0.983 398 R CB -0.168 30.121 30.300 -0.018 0.000 0.874 398 R HN 0.174 nan 8.270 nan 0.000 0.451 399 A N 1.065 123.902 122.820 0.028 0.000 1.969 399 A HA -0.149 4.171 4.320 0.000 0.000 0.218 399 A C 1.442 179.139 177.584 0.188 0.000 1.169 399 A CA 1.430 53.517 52.037 0.082 0.000 0.635 399 A CB -0.164 18.847 19.000 0.019 0.000 0.810 399 A HN 0.149 nan 8.150 nan 0.000 0.445 400 D N 0.058 120.563 120.400 0.175 0.000 2.183 400 D HA -0.087 4.553 4.640 0.000 0.000 0.203 400 D C 1.857 178.249 176.300 0.153 0.000 0.969 400 D CA 0.783 54.900 54.000 0.195 0.000 0.842 400 D CB -0.125 40.825 40.800 0.251 0.000 0.957 400 D HN 0.327 nan 8.370 nan 0.000 0.484 401 I N 0.516 121.176 120.570 0.150 0.000 2.226 401 I HA -0.260 3.910 4.170 0.000 0.000 0.245 401 I C 2.385 178.562 176.117 0.101 0.000 1.100 401 I CA 0.960 62.306 61.300 0.077 0.000 1.374 401 I CB -1.277 36.774 38.000 0.086 0.000 1.057 401 I HN 0.069 nan 8.210 nan 0.000 0.413 402 Y N 2.087 122.445 120.300 0.096 0.000 2.181 402 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 402 Y C 2.596 178.652 175.900 0.261 0.000 1.146 402 Y CA 1.943 60.161 58.100 0.197 0.000 1.164 402 Y CB -0.108 38.464 38.460 0.186 0.000 0.982 402 Y HN 0.093 nan 8.280 nan 0.000 0.515 403 A N 0.362 123.326 122.820 0.239 0.000 1.969 403 A HA -0.167 4.153 4.320 0.000 0.000 0.218 403 A C 2.377 180.071 177.584 0.184 0.000 1.169 403 A CA 1.579 53.762 52.037 0.242 0.000 0.635 403 A CB -0.742 18.427 19.000 0.281 0.000 0.810 403 A HN 0.622 nan 8.150 nan 0.000 0.445 404 M N -0.421 119.216 119.600 0.062 0.000 2.254 404 M HA -0.079 4.401 4.480 0.000 0.000 0.265 404 M C 2.046 178.280 176.300 -0.110 0.000 1.066 404 M CA 1.443 56.712 55.300 -0.052 0.000 1.123 404 M CB -0.447 32.028 32.600 -0.208 0.000 1.388 404 M HN 0.476 nan 8.290 nan 0.000 0.425 405 G N 0.337 109.072 108.800 -0.108 0.000 2.422 405 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 405 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 405 G C 1.390 176.466 174.900 0.292 0.000 1.140 405 G CA 0.375 45.400 45.100 -0.126 0.000 0.775 405 G HN 0.433 nan 8.290 nan 0.000 0.545 406 L N 0.224 121.693 121.223 0.410 0.000 2.156 406 L HA -0.012 4.328 4.340 0.000 0.000 0.208 406 L C 2.877 180.095 176.870 0.580 0.000 1.095 406 L CA 0.222 55.322 54.840 0.434 0.000 0.770 406 L CB -0.306 41.820 42.059 0.112 0.000 0.914 406 L HN 0.062 nan 8.230 nan 0.000 0.439 407 V N -0.883 119.352 119.914 0.535 0.000 2.379 407 V HA -0.244 3.876 4.120 0.000 0.000 0.245 407 V C 2.189 178.613 176.094 0.550 0.000 1.044 407 V CA 1.707 64.320 62.300 0.521 0.000 1.036 407 V CB -0.513 31.533 31.823 0.372 0.000 0.664 407 V HN 0.293 nan 8.190 nan 0.000 0.453 408 F N -1.257 118.845 119.950 0.253 0.000 2.269 408 F HA -0.218 4.309 4.527 0.000 0.000 0.301 408 F C 2.185 178.159 175.800 0.291 0.000 1.082 408 F CA 1.548 59.660 58.000 0.187 0.000 1.360 408 F CB -0.177 38.873 39.000 0.083 0.000 1.041 408 F HN 0.321 nan 8.300 nan 0.000 0.512 409 W N 2.113 123.660 121.300 0.413 0.000 2.381 409 W HA -0.190 4.470 4.660 0.000 0.000 0.301 409 W C 2.432 179.215 176.519 0.440 0.000 1.205 409 W CA 1.965 59.584 57.345 0.458 0.000 1.285 409 W CB -0.331 29.423 29.460 0.490 0.000 1.133 409 W HN 0.143 nan 8.180 nan 0.000 0.521 410 E N -0.188 120.216 120.200 0.340 0.000 2.216 410 E HA -0.168 4.182 4.350 0.000 0.000 0.192 410 E C 2.049 178.714 176.600 0.109 0.000 0.988 410 E CA 1.409 57.869 56.400 0.100 0.000 0.834 410 E CB -0.809 29.131 29.700 0.401 0.000 0.772 410 E HN 0.400 nan 8.360 nan 0.000 0.479 411 I N 2.102 122.739 120.570 0.111 0.000 2.163 411 I HA -0.210 3.960 4.170 0.000 0.000 0.240 411 I C 2.681 178.720 176.117 -0.130 0.000 1.081 411 I CA 1.366 62.661 61.300 -0.009 0.000 1.353 411 I CB -0.284 37.675 38.000 -0.067 0.000 1.054 411 I HN 0.165 nan 8.210 nan 0.000 0.407 412 A N 0.241 122.942 122.820 -0.199 0.000 2.119 412 A HA -0.161 4.159 4.320 0.000 0.000 0.217 412 A C 2.340 179.572 177.584 -0.587 0.000 1.153 412 A CA 1.136 52.894 52.037 -0.465 0.000 0.692 412 A CB -0.572 18.051 19.000 -0.628 0.000 0.799 412 A HN 0.315 nan 8.150 nan 0.000 0.458 413 R N -0.703 119.657 120.500 -0.234 0.000 2.092 413 R HA 0.015 4.355 4.340 0.000 0.000 0.231 413 R C 1.838 178.099 176.300 -0.065 0.000 1.119 413 R CA 0.942 57.016 56.100 -0.044 0.000 0.970 413 R CB -0.074 30.117 30.300 -0.182 0.000 0.864 413 R HN 0.225 nan 8.270 nan 0.000 0.440 414 R N -0.410 120.040 120.500 -0.084 0.000 2.310 414 R HA 0.050 4.390 4.340 0.000 0.000 0.202 414 R C -0.132 176.088 176.300 -0.134 0.000 0.933 414 R CA 0.018 56.074 56.100 -0.073 0.000 1.054 414 R CB -0.466 29.783 30.300 -0.085 0.000 0.985 414 R HN 0.189 nan 8.270 nan 0.000 0.489 415 C N 1.904 121.094 119.300 -0.184 0.000 2.624 415 C HA 0.229 4.689 4.460 0.000 0.000 0.397 415 C C 0.813 175.715 174.990 -0.147 0.000 1.331 415 C CA -0.121 58.777 59.018 -0.200 0.000 1.716 415 C CB -0.499 27.075 27.740 -0.277 0.000 2.452 415 C HN 0.256 nan 8.230 nan 0.000 0.586 416 S N 4.961 120.591 115.700 -0.117 0.000 2.429 416 S HA 0.691 5.161 4.470 0.000 0.000 0.302 416 S C -0.484 174.086 174.600 -0.049 0.000 1.115 416 S CA -0.599 57.578 58.200 -0.039 0.000 1.095 416 S CB 0.196 63.363 63.200 -0.056 0.000 0.987 416 S HN 0.638 nan 8.310 nan 0.000 0.474 417 I N 4.466 125.017 120.570 -0.031 0.000 2.620 417 I HA 0.444 4.614 4.170 0.000 0.000 0.280 417 I C 0.868 176.978 176.117 -0.012 0.000 1.143 417 I CA -0.239 61.039 61.300 -0.036 0.000 1.163 417 I CB 0.919 38.886 38.000 -0.055 0.000 1.461 417 I HN 0.871 nan 8.210 nan 0.000 0.530 418 G N 2.638 111.436 108.800 -0.003 0.000 2.303 418 G HA2 0.104 4.064 3.960 0.000 0.000 0.260 418 G HA3 0.104 4.064 3.960 0.000 0.000 0.260 418 G C 0.877 175.791 174.900 0.023 0.000 1.106 418 G CA 0.039 45.142 45.100 0.005 0.000 0.900 418 G HN 1.328 nan 8.290 nan 0.000 0.495 419 G N -1.038 107.797 108.800 0.058 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 0.734 175.702 174.900 0.113 0.000 1.053 419 G CA 0.523 45.683 45.100 0.100 0.000 0.625 419 G HN 2.229 nan 8.290 nan 0.000 0.511 420 I N 1.687 122.287 120.570 0.051 0.000 2.483 420 I HA 0.611 4.781 4.170 0.000 0.000 0.291 420 I C 0.352 176.501 176.117 0.054 0.000 1.112 420 I CA -0.296 61.002 61.300 -0.003 0.000 1.350 420 I CB -0.110 37.889 38.000 -0.001 0.000 1.419 420 I HN 0.496 nan 8.210 nan 0.000 0.523 421 H N 2.629 121.683 119.070 -0.026 0.000 3.046 421 H HA 0.627 5.183 4.556 0.000 0.000 0.363 421 H C -1.435 173.885 175.328 -0.013 0.000 1.203 421 H CA -1.018 55.008 56.048 -0.036 0.000 1.169 421 H CB 1.078 30.803 29.762 -0.063 0.000 1.851 421 H HN 0.509 nan 8.280 nan 0.000 0.546 422 E N 1.031 121.282 120.200 0.085 0.000 2.248 422 E HA 0.190 4.540 4.350 0.000 0.000 0.272 422 E C -0.536 176.094 176.600 0.051 0.000 1.008 422 E CA -0.617 55.803 56.400 0.033 0.000 0.856 422 E CB 0.950 30.683 29.700 0.054 0.000 1.120 422 E HN 0.399 nan 8.360 nan 0.000 0.397 423 D N 1.104 121.501 120.400 -0.006 0.000 2.414 423 D HA -0.054 4.586 4.640 0.000 0.000 0.242 423 D C -0.535 175.742 176.300 -0.039 0.000 1.129 423 D CA 0.155 54.150 54.000 -0.009 0.000 0.885 423 D CB 0.401 41.170 40.800 -0.051 0.000 1.198 423 D HN 0.373 nan 8.370 nan 0.000 0.437 424 Y N 2.654 122.883 120.300 -0.120 0.000 2.496 424 Y HA 0.059 4.609 4.550 0.000 0.000 0.334 424 Y C -0.222 175.599 175.900 -0.131 0.000 1.080 424 Y CA 0.551 58.573 58.100 -0.130 0.000 1.355 424 Y CB 0.301 38.684 38.460 -0.129 0.000 1.193 424 Y HN 0.135 nan 8.280 nan 0.000 0.523 425 Q N 5.530 124.913 119.800 -0.695 0.000 2.377 425 Q HA 0.340 4.680 4.340 0.000 0.000 0.279 425 Q C -1.161 174.656 176.000 -0.305 0.000 1.049 425 Q CA -0.971 54.507 55.803 -0.542 0.000 0.825 425 Q CB 2.541 30.849 28.738 -0.717 0.000 1.401 425 Q HN 0.813 nan 8.270 nan 0.000 0.404 426 L N 2.686 123.872 121.223 -0.062 0.000 2.467 426 L HA 0.214 4.554 4.340 0.000 0.000 0.270 426 L C -1.975 175.033 176.870 0.230 0.000 1.205 426 L CA -1.266 53.665 54.840 0.153 0.000 0.828 426 L CB -0.041 42.129 42.059 0.185 0.000 1.101 426 L HN 0.278 nan 8.230 nan 0.000 0.479 427 P HA -0.033 nan 4.420 nan 0.000 0.266 427 P C -1.107 175.958 177.300 -0.391 0.000 1.195 427 P CA 0.198 62.960 63.100 -0.564 0.000 0.768 427 P CB 0.062 31.261 31.700 -0.834 0.000 0.838 428 Y N -0.043 120.007 120.300 -0.415 0.000 3.305 428 Y HA -0.285 4.265 4.550 0.000 0.000 0.209 428 Y C 1.278 177.043 175.900 -0.226 0.000 1.354 428 Y CA 0.268 58.143 58.100 -0.376 0.000 1.392 428 Y CB -3.124 35.140 38.460 -0.328 0.000 1.446 428 Y HN 0.477 nan 8.280 nan 0.000 0.553 429 Y N -0.398 119.890 120.300 -0.020 0.000 2.200 429 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 429 Y C 1.920 177.832 175.900 0.021 0.000 1.137 429 Y CA 1.486 59.597 58.100 0.018 0.000 1.163 429 Y CB -0.461 38.022 38.460 0.038 0.000 0.988 429 Y HN 0.443 nan 8.280 nan 0.000 0.518 430 D N 0.446 120.682 120.400 -0.274 0.000 2.240 430 D HA -0.074 4.566 4.640 0.000 0.000 0.206 430 D C 1.764 177.998 176.300 -0.111 0.000 0.963 430 D CA 0.761 54.683 54.000 -0.129 0.000 0.863 430 D CB -0.457 40.231 40.800 -0.187 0.000 0.973 430 D HN 0.474 nan 8.370 nan 0.000 0.501 431 L N 0.547 121.679 121.223 -0.151 0.000 2.072 431 L HA 0.054 4.394 4.340 0.000 0.000 0.205 431 L C 1.194 178.021 176.870 -0.072 0.000 1.079 431 L CA 0.630 55.409 54.840 -0.101 0.000 0.752 431 L CB 0.091 42.097 42.059 -0.089 0.000 0.906 431 L HN -0.077 nan 8.230 nan 0.000 0.436 432 V N 0.141 120.028 119.914 -0.044 0.000 2.604 432 V HA 0.424 4.544 4.120 0.000 0.000 0.305 432 V C -2.080 174.019 176.094 0.008 0.000 1.043 432 V CA -1.707 60.573 62.300 -0.033 0.000 0.888 432 V CB 2.363 34.148 31.823 -0.063 0.000 0.995 432 V HN -0.059 nan 8.190 nan 0.000 0.429 433 P HA 0.350 nan 4.420 nan 0.000 0.297 433 P C -0.586 176.739 177.300 0.041 0.000 1.307 433 P CA -0.516 62.603 63.100 0.031 0.000 0.773 433 P CB 0.572 32.284 31.700 0.021 0.000 1.265 434 S N -0.493 115.237 115.700 0.050 0.000 2.537 434 S HA 0.066 4.536 4.470 0.000 0.000 0.286 434 S C 0.033 174.656 174.600 0.039 0.000 1.299 434 S CA 0.562 58.795 58.200 0.054 0.000 1.067 434 S CB -1.232 62.004 63.200 0.059 0.000 0.864 434 S HN 0.729 nan 8.310 nan 0.000 0.494 435 D N 1.605 122.029 120.400 0.039 0.000 3.357 435 D HA -0.105 4.535 4.640 0.000 0.000 0.238 435 D C -2.438 173.875 176.300 0.021 0.000 1.126 435 D CA -0.037 53.981 54.000 0.029 0.000 0.984 435 D CB -0.245 40.570 40.800 0.024 0.000 0.925 435 D HN 0.273 nan 8.370 nan 0.000 0.414 436 P HA 0.314 nan 4.420 nan 0.000 0.282 436 P C -0.369 176.930 177.300 -0.001 0.000 1.259 436 P CA -0.697 62.404 63.100 0.001 0.000 0.826 436 P CB 1.504 33.196 31.700 -0.013 0.000 1.064 437 S N -0.036 115.658 115.700 -0.010 0.000 2.669 437 S HA 0.207 4.677 4.470 0.000 0.000 0.270 437 S C 1.363 175.952 174.600 -0.018 0.000 1.225 437 S CA -0.654 57.541 58.200 -0.009 0.000 0.991 437 S CB 0.195 63.389 63.200 -0.010 0.000 0.987 437 S HN 0.176 nan 8.310 nan 0.000 0.552 438 V N 0.837 120.744 119.914 -0.012 0.000 2.343 438 V HA -0.133 3.987 4.120 0.000 0.000 0.247 438 V C 2.733 178.805 176.094 -0.037 0.000 1.051 438 V CA 2.200 64.489 62.300 -0.018 0.000 1.036 438 V CB -1.225 30.596 31.823 -0.003 0.000 0.654 438 V HN 1.008 nan 8.190 nan 0.000 0.451 439 E N -0.025 120.155 120.200 -0.033 0.000 2.106 439 E HA -0.227 4.123 4.350 0.000 0.000 0.192 439 E C 2.261 178.827 176.600 -0.057 0.000 0.984 439 E CA 1.270 57.645 56.400 -0.041 0.000 0.806 439 E CB 0.007 29.688 29.700 -0.031 0.000 0.750 439 E HN 0.689 nan 8.360 nan 0.000 0.458 440 E N -0.343 119.823 120.200 -0.056 0.000 2.072 440 E HA -0.153 4.197 4.350 0.000 0.000 0.191 440 E C 2.008 178.543 176.600 -0.108 0.000 0.985 440 E CA 0.808 57.165 56.400 -0.071 0.000 0.801 440 E CB 0.057 29.724 29.700 -0.056 0.000 0.750 440 E HN 0.262 nan 8.360 nan 0.000 0.452 441 M N 0.061 119.591 119.600 -0.116 0.000 2.319 441 M HA -0.068 4.412 4.480 0.000 0.000 0.265 441 M C 2.120 178.307 176.300 -0.189 0.000 1.068 441 M CA 1.083 56.277 55.300 -0.176 0.000 1.118 441 M CB -0.509 32.005 32.600 -0.144 0.000 1.395 441 M HN 0.010 nan 8.290 nan 0.000 0.435 442 R N 0.437 120.858 120.500 -0.132 0.000 2.115 442 R HA -0.114 4.226 4.340 0.000 0.000 0.230 442 R C 1.941 178.165 176.300 -0.126 0.000 1.111 442 R CA 1.189 57.216 56.100 -0.121 0.000 0.976 442 R CB 0.141 30.389 30.300 -0.086 0.000 0.870 442 R HN 0.287 nan 8.270 nan 0.000 0.445 443 K N -0.499 119.829 120.400 -0.120 0.000 2.211 443 K HA -0.056 4.264 4.320 0.000 0.000 0.203 443 K C 1.820 178.339 176.600 -0.136 0.000 1.050 443 K CA 1.100 57.321 56.287 -0.110 0.000 0.945 443 K CB 0.274 32.720 32.500 -0.091 0.000 0.732 443 K HN 0.051 nan 8.250 nan 0.000 0.451 444 V N 0.032 119.831 119.914 -0.191 0.000 2.374 444 V HA -0.126 3.994 4.120 0.000 0.000 0.241 444 V C 2.075 178.012 176.094 -0.262 0.000 1.034 444 V CA 1.021 63.175 62.300 -0.242 0.000 1.037 444 V CB 0.039 31.657 31.823 -0.343 0.000 0.682 444 V HN -0.007 nan 8.190 nan 0.000 0.463 445 V N -0.750 118.980 119.914 -0.307 0.000 2.346 445 V HA -0.168 3.952 4.120 0.000 0.000 0.244 445 V C 2.401 178.394 176.094 -0.169 0.000 1.037 445 V CA 2.025 64.168 62.300 -0.261 0.000 1.029 445 V CB -0.592 31.055 31.823 -0.292 0.000 0.663 445 V HN 0.594 nan 8.190 nan 0.000 0.454 446 C N -0.367 118.842 119.300 -0.153 0.000 2.564 446 C HA 0.035 4.495 4.460 0.000 0.000 0.281 446 C C 2.675 177.610 174.990 -0.092 0.000 1.314 446 C CA 0.214 59.162 59.018 -0.116 0.000 1.706 446 C CB -0.579 27.096 27.740 -0.110 0.000 2.109 446 C HN 0.570 nan 8.230 nan 0.000 0.502 447 E N 0.857 121.002 120.200 -0.092 0.000 2.015 447 E HA -0.202 4.148 4.350 0.000 0.000 0.191 447 E C 2.145 178.704 176.600 -0.069 0.000 0.991 447 E CA 1.142 57.497 56.400 -0.074 0.000 0.802 447 E CB -0.221 29.436 29.700 -0.071 0.000 0.759 447 E HN 0.635 nan 8.360 nan 0.000 0.447 448 Q N 0.076 119.828 119.800 -0.080 0.000 2.389 448 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 448 Q C 0.021 175.982 176.000 -0.065 0.000 0.944 448 Q CA 0.178 55.939 55.803 -0.070 0.000 0.908 448 Q CB 0.299 28.990 28.738 -0.078 0.000 1.002 448 Q HN 0.043 nan 8.270 nan 0.000 0.493 449 K N 0.007 120.362 120.400 -0.074 0.000 3.069 449 K HA -0.180 4.140 4.320 0.000 0.000 0.267 449 K C -0.992 175.577 176.600 -0.053 0.000 1.082 449 K CA 0.288 56.541 56.287 -0.057 0.000 0.782 449 K CB -1.702 30.781 32.500 -0.029 0.000 1.230 449 K HN 0.180 nan 8.250 nan 0.000 0.488 450 L N 1.111 122.286 121.223 -0.080 0.000 2.380 450 L HA 0.271 4.611 4.340 0.000 0.000 0.273 450 L C 0.843 177.689 176.870 -0.040 0.000 1.138 450 L CA -0.245 54.555 54.840 -0.068 0.000 0.832 450 L CB 0.634 42.645 42.059 -0.079 0.000 1.124 450 L HN 0.070 nan 8.230 nan 0.000 0.454 451 R N 2.474 122.918 120.500 -0.092 0.000 2.892 451 R HA 0.535 4.875 4.340 0.000 0.000 0.265 451 R C -2.490 173.471 176.300 -0.566 0.000 1.025 451 R CA -2.375 53.538 56.100 -0.311 0.000 0.982 451 R CB 0.818 30.933 30.300 -0.309 0.000 1.185 451 R HN 0.260 nan 8.270 nan 0.000 0.484 452 P HA 0.022 nan 4.420 nan 0.000 0.265 452 P C -0.276 176.735 177.300 -0.483 0.000 1.193 452 P CA -0.118 62.275 63.100 -1.178 0.000 0.765 452 P CB 0.358 30.795 31.700 -2.104 0.000 0.823 453 N N 2.360 120.928 118.700 -0.220 0.000 2.454 453 N HA 0.087 4.827 4.740 0.000 0.000 0.254 453 N C -0.774 174.777 175.510 0.068 0.000 1.228 453 N CA 0.270 53.306 53.050 -0.024 0.000 0.900 453 N CB -0.053 38.429 38.487 -0.008 0.000 1.089 453 N HN 0.229 nan 8.380 nan 0.000 0.449 454 I N 4.399 124.912 120.570 -0.095 0.000 2.359 454 I HA 0.332 4.502 4.170 0.000 0.000 0.284 454 I C -1.823 174.058 176.117 -0.393 0.000 1.018 454 I CA -1.854 59.216 61.300 -0.384 0.000 1.173 454 I CB 1.393 39.240 38.000 -0.255 0.000 1.326 454 I HN 0.531 nan 8.210 nan 0.000 0.462 455 P HA 0.236 nan 4.420 nan 0.000 0.275 455 P C 0.062 177.318 177.300 -0.074 0.000 1.270 455 P CA -0.306 62.659 63.100 -0.224 0.000 0.791 455 P CB 0.653 32.303 31.700 -0.084 0.000 1.089 456 N N 0.013 118.742 118.700 0.049 0.000 2.106 456 N HA -0.156 4.584 4.740 0.000 0.000 0.188 456 N C 1.645 177.252 175.510 0.161 0.000 1.029 456 N CA 1.141 54.244 53.050 0.088 0.000 0.848 456 N CB -0.547 37.977 38.487 0.062 0.000 1.007 456 N HN 0.472 nan 8.380 nan 0.000 0.423 457 R N -0.129 120.502 120.500 0.218 0.000 2.200 457 R HA -0.097 4.243 4.340 0.000 0.000 0.234 457 R C 0.925 177.371 176.300 0.243 0.000 1.127 457 R CA 1.116 57.337 56.100 0.203 0.000 0.989 457 R CB -0.717 29.678 30.300 0.158 0.000 0.869 457 R HN 0.297 nan 8.270 nan 0.000 0.459 458 W N 1.512 122.819 121.300 0.010 0.000 2.465 458 W HA -0.005 4.655 4.660 0.000 0.000 0.268 458 W C 1.795 178.321 176.519 0.011 0.000 1.242 458 W CA 0.527 57.878 57.345 0.010 0.000 1.248 458 W CB -0.159 29.314 29.460 0.023 0.000 1.118 458 W HN 0.141 nan 8.180 nan 0.000 0.587 459 Q N -0.086 119.848 119.800 0.224 0.000 2.403 459 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 459 Q C 2.078 178.127 176.000 0.082 0.000 0.932 459 Q CA 1.158 57.041 55.803 0.133 0.000 0.945 459 Q CB -0.435 28.366 28.738 0.106 0.000 1.045 459 Q HN 0.425 nan 8.270 nan 0.000 0.511 460 S N 0.397 116.139 115.700 0.069 0.000 2.329 460 S HA -0.081 4.389 4.470 0.000 0.000 0.215 460 S C 1.508 176.118 174.600 0.016 0.000 1.031 460 S CA 0.682 58.904 58.200 0.036 0.000 0.985 460 S CB -0.718 62.497 63.200 0.026 0.000 0.917 460 S HN 0.482 nan 8.310 nan 0.000 0.441 461 C N 0.784 120.082 119.300 -0.002 0.000 2.335 461 C HA 0.754 5.214 4.460 0.000 0.000 0.363 461 C C 1.666 176.647 174.990 -0.014 0.000 1.198 461 C CA -0.366 58.641 59.018 -0.018 0.000 2.279 461 C CB 1.145 28.859 27.740 -0.043 0.000 2.334 461 C HN 0.595 nan 8.230 nan 0.000 0.559 462 E N 1.124 121.314 120.200 -0.017 0.000 2.051 462 E HA -0.048 4.302 4.350 0.000 0.000 0.192 462 E C 2.168 178.754 176.600 -0.024 0.000 0.991 462 E CA 2.133 58.526 56.400 -0.012 0.000 0.799 462 E CB -0.439 29.253 29.700 -0.012 0.000 0.748 462 E HN 0.851 nan 8.360 nan 0.000 0.449 463 A N 0.615 123.405 122.820 -0.050 0.000 1.908 463 A HA -0.155 4.165 4.320 0.000 0.000 0.218 463 A C 2.145 179.671 177.584 -0.097 0.000 1.181 463 A CA 1.313 53.304 52.037 -0.076 0.000 0.627 463 A CB -0.626 18.314 19.000 -0.100 0.000 0.818 463 A HN 0.352 nan 8.150 nan 0.000 0.445 464 L N -1.060 120.091 121.223 -0.119 0.000 2.217 464 L HA -0.019 4.321 4.340 0.000 0.000 0.211 464 L C 2.535 179.415 176.870 0.017 0.000 1.107 464 L CA 1.678 56.421 54.840 -0.162 0.000 0.783 464 L CB -0.961 40.947 42.059 -0.252 0.000 0.919 464 L HN 0.502 nan 8.230 nan 0.000 0.442 465 R N -0.933 119.591 120.500 0.040 0.000 2.075 465 R HA -0.071 4.269 4.340 0.000 0.000 0.226 465 R C 2.249 178.591 176.300 0.070 0.000 1.114 465 R CA 0.799 56.949 56.100 0.083 0.000 0.972 465 R CB 0.127 30.462 30.300 0.059 0.000 0.869 465 R HN 0.086 nan 8.270 nan 0.000 0.437 466 V N 0.804 120.740 119.914 0.037 0.000 2.358 466 V HA -0.256 3.864 4.120 0.000 0.000 0.246 466 V C 2.388 178.511 176.094 0.049 0.000 1.047 466 V CA 1.456 63.776 62.300 0.034 0.000 1.035 466 V CB -0.300 31.532 31.823 0.016 0.000 0.658 466 V HN 0.363 nan 8.190 nan 0.000 0.452 467 M N -0.209 119.419 119.600 0.047 0.000 2.159 467 M HA -0.144 4.336 4.480 0.000 0.000 0.263 467 M C 2.366 178.748 176.300 0.137 0.000 1.063 467 M CA 2.173 57.523 55.300 0.082 0.000 1.110 467 M CB -1.174 31.425 32.600 -0.001 0.000 1.374 467 M HN 0.428 nan 8.290 nan 0.000 0.411 468 A N -0.324 122.604 122.820 0.179 0.000 1.969 468 A HA -0.167 4.153 4.320 0.000 0.000 0.218 468 A C 2.285 179.891 177.584 0.037 0.000 1.169 468 A CA 1.596 53.742 52.037 0.182 0.000 0.635 468 A CB -0.532 18.635 19.000 0.278 0.000 0.810 468 A HN 0.467 nan 8.150 nan 0.000 0.445 469 K N -0.312 120.109 120.400 0.035 0.000 2.103 469 K HA -0.027 4.293 4.320 0.000 0.000 0.204 469 K C 1.720 178.287 176.600 -0.055 0.000 1.052 469 K CA 1.297 57.584 56.287 0.000 0.000 0.945 469 K CB -0.249 32.265 32.500 0.025 0.000 0.722 469 K HN 0.504 nan 8.250 nan 0.000 0.443 470 I N 0.651 121.195 120.570 -0.044 0.000 2.202 470 I HA -0.275 3.895 4.170 0.000 0.000 0.242 470 I C 2.432 178.398 176.117 -0.251 0.000 1.091 470 I CA 1.101 62.350 61.300 -0.085 0.000 1.368 470 I CB -0.150 37.861 38.000 0.018 0.000 1.058 470 I HN 0.170 nan 8.210 nan 0.000 0.410 471 M N -0.073 119.332 119.600 -0.324 0.000 2.082 471 M HA -0.249 4.231 4.480 0.000 0.000 0.258 471 M C 2.453 178.137 176.300 -1.027 0.000 1.069 471 M CA 1.980 56.795 55.300 -0.810 0.000 1.102 471 M CB -0.347 31.793 32.600 -0.768 0.000 1.336 471 M HN 0.061 nan 8.290 nan 0.000 0.404 472 R N -0.379 119.806 120.500 -0.525 0.000 2.148 472 R HA -0.083 4.257 4.340 0.000 0.000 0.223 472 R C 1.529 177.520 176.300 -0.515 0.000 1.088 472 R CA 0.917 56.832 56.100 -0.308 0.000 0.985 472 R CB -0.094 30.141 30.300 -0.108 0.000 0.880 472 R HN 0.488 nan 8.270 nan 0.000 0.451 473 E N -0.999 118.900 120.200 -0.501 0.000 2.489 473 E HA -0.047 4.303 4.350 0.000 0.000 0.193 473 E C 0.960 177.258 176.600 -0.504 0.000 1.057 473 E CA 0.118 56.160 56.400 -0.597 0.000 0.866 473 E CB 0.370 29.979 29.700 -0.152 0.000 0.916 473 E HN 0.315 nan 8.360 nan 0.000 0.500 474 C N -0.488 118.551 119.300 -0.434 0.000 3.097 474 C HA 0.112 4.572 4.460 0.000 0.000 0.335 474 C C 0.956 175.991 174.990 0.074 0.000 1.283 474 C CA -0.631 58.265 59.018 -0.203 0.000 1.778 474 C CB -0.291 27.270 27.740 -0.299 0.000 2.365 474 C HN 0.548 nan 8.230 nan 0.000 0.627 475 W N 0.972 122.225 121.300 -0.078 0.000 3.364 475 W HA 0.355 5.015 4.660 0.000 0.000 0.397 475 W C 0.241 176.820 176.519 0.101 0.000 1.107 475 W CA -1.440 55.990 57.345 0.143 0.000 1.892 475 W CB -1.592 27.898 29.460 0.049 0.000 1.027 475 W HN 0.392 nan 8.180 nan 0.000 0.761 476 Y N 0.296 120.765 120.300 0.283 0.000 2.457 476 Y HA 0.149 4.699 4.550 0.000 0.000 0.341 476 Y C 1.770 177.707 175.900 0.062 0.000 1.240 476 Y CA 0.202 58.385 58.100 0.138 0.000 1.437 476 Y CB 0.833 39.340 38.460 0.079 0.000 1.328 476 Y HN -0.026 nan 8.280 nan 0.000 0.588 477 A N 2.268 125.211 122.820 0.205 0.000 1.968 477 A HA -0.140 4.180 4.320 0.000 0.000 0.217 477 A C 0.956 178.543 177.584 0.004 0.000 1.169 477 A CA 0.722 52.789 52.037 0.049 0.000 0.638 477 A CB -0.317 18.700 19.000 0.027 0.000 0.812 477 A HN 0.774 nan 8.150 nan 0.000 0.446 478 N N -0.323 118.390 118.700 0.021 0.000 2.479 478 N HA 0.269 5.009 4.740 0.000 0.000 0.285 478 N C 1.097 176.607 175.510 0.001 0.000 1.075 478 N CA 0.496 53.527 53.050 -0.031 0.000 0.967 478 N CB 1.524 39.965 38.487 -0.077 0.000 1.137 478 N HN 0.070 nan 8.380 nan 0.000 0.472 479 G N 2.646 111.423 108.800 -0.037 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 1.334 176.230 174.900 -0.006 0.000 1.188 479 G CA 1.005 46.090 45.100 -0.026 0.000 0.783 479 G HN 0.703 nan 8.290 nan 0.000 0.537 480 A N 1.079 123.875 122.820 -0.041 0.000 1.978 480 A HA 0.249 4.569 4.320 0.000 0.000 0.220 480 A C 2.724 180.296 177.584 -0.021 0.000 1.170 480 A CA 2.166 54.182 52.037 -0.034 0.000 0.636 480 A CB -0.611 18.355 19.000 -0.057 0.000 0.810 480 A HN 0.797 nan 8.150 nan 0.000 0.448 481 A N -0.359 122.429 122.820 -0.054 0.000 2.015 481 A HA 0.020 4.340 4.320 0.000 0.000 0.219 481 A C 1.472 179.114 177.584 0.098 0.000 1.163 481 A CA 0.347 52.306 52.037 -0.130 0.000 0.646 481 A CB -0.225 18.498 19.000 -0.463 0.000 0.806 481 A HN 0.568 nan 8.150 nan 0.000 0.448 482 R N -0.554 120.096 120.500 0.250 0.000 2.784 482 R HA 0.361 4.701 4.340 0.000 0.000 0.266 482 R C -0.318 176.082 176.300 0.167 0.000 1.044 482 R CA -0.327 55.957 56.100 0.305 0.000 1.151 482 R CB 0.223 30.651 30.300 0.213 0.000 1.037 482 R HN 0.356 nan 8.270 nan 0.000 0.478 483 L N 0.801 122.096 121.223 0.120 0.000 2.472 483 L HA 0.126 4.466 4.340 0.000 0.000 0.260 483 L C 0.948 177.853 176.870 0.057 0.000 1.209 483 L CA -0.048 54.833 54.840 0.068 0.000 0.817 483 L CB 0.531 42.603 42.059 0.022 0.000 1.106 483 L HN 0.747 nan 8.230 nan 0.000 0.479 484 T N -1.821 112.765 114.554 0.053 0.000 2.934 484 T HA 0.446 4.796 4.350 0.000 0.000 0.283 484 T C 0.941 175.667 174.700 0.044 0.000 1.005 484 T CA -0.294 61.848 62.100 0.071 0.000 1.041 484 T CB 1.692 70.604 68.868 0.074 0.000 1.042 484 T HN 0.625 nan 8.240 nan 0.000 0.505 485 A N 1.069 123.924 122.820 0.059 0.000 1.978 485 A HA 0.029 4.349 4.320 0.000 0.000 0.220 485 A C 2.164 179.736 177.584 -0.020 0.000 1.170 485 A CA 1.166 53.177 52.037 -0.043 0.000 0.636 485 A CB -0.977 17.904 19.000 -0.197 0.000 0.810 485 A HN 0.838 nan 8.150 nan 0.000 0.448 486 L N -1.681 119.554 121.223 0.019 0.000 2.240 486 L HA -0.032 4.308 4.340 0.000 0.000 0.211 486 L C 2.625 179.511 176.870 0.027 0.000 1.106 486 L CA 1.037 55.892 54.840 0.024 0.000 0.793 486 L CB -0.135 41.945 42.059 0.034 0.000 0.927 486 L HN 0.369 nan 8.230 nan 0.000 0.446 487 R N 0.386 120.903 120.500 0.028 0.000 2.075 487 R HA -0.094 4.247 4.340 0.000 0.000 0.232 487 R C 2.028 178.345 176.300 0.027 0.000 1.126 487 R CA 1.579 57.696 56.100 0.028 0.000 0.963 487 R CB -0.357 29.961 30.300 0.031 0.000 0.858 487 R HN 0.269 nan 8.270 nan 0.000 0.435 488 I N 0.630 121.209 120.570 0.016 0.000 2.315 488 I HA -0.216 3.954 4.170 0.000 0.000 0.248 488 I C 2.457 178.612 176.117 0.064 0.000 1.117 488 I CA 1.177 62.493 61.300 0.028 0.000 1.404 488 I CB -0.336 37.641 38.000 -0.039 0.000 1.071 488 I HN 0.168 nan 8.210 nan 0.000 0.419 489 K N 1.612 122.040 120.400 0.046 0.000 2.057 489 K HA -0.221 4.099 4.320 0.000 0.000 0.206 489 K C 2.193 178.821 176.600 0.047 0.000 1.050 489 K CA 1.552 57.871 56.287 0.053 0.000 0.935 489 K CB 0.014 32.538 32.500 0.040 0.000 0.715 489 K HN 0.157 nan 8.250 nan 0.000 0.439 490 K N 0.076 120.499 120.400 0.039 0.000 2.103 490 K HA -0.089 4.231 4.320 0.000 0.000 0.204 490 K C 2.012 178.632 176.600 0.032 0.000 1.052 490 K CA 1.840 58.147 56.287 0.033 0.000 0.945 490 K CB -0.029 32.489 32.500 0.030 0.000 0.722 490 K HN 0.348 nan 8.250 nan 0.000 0.443 491 T N -0.441 114.135 114.554 0.037 0.000 2.821 491 T HA -0.103 4.248 4.350 0.000 0.000 0.267 491 T C 1.724 176.445 174.700 0.034 0.000 1.046 491 T CA 0.644 62.765 62.100 0.036 0.000 1.139 491 T CB -0.161 68.731 68.868 0.040 0.000 0.871 491 T HN -0.014 nan 8.240 nan 0.000 0.454 492 L N 1.466 122.716 121.223 0.046 0.000 2.156 492 L HA 0.186 4.526 4.340 0.000 0.000 0.208 492 L C 2.935 179.813 176.870 0.014 0.000 1.095 492 L CA 1.105 55.965 54.840 0.033 0.000 0.770 492 L CB -1.328 40.766 42.059 0.057 0.000 0.914 492 L HN 0.377 nan 8.230 nan 0.000 0.439 493 S N -1.253 114.459 115.700 0.020 0.000 2.402 493 S HA -0.186 4.284 4.470 0.000 0.000 0.229 493 S C 1.898 176.502 174.600 0.007 0.000 1.021 493 S CA 1.087 59.295 58.200 0.013 0.000 0.974 493 S CB 0.063 63.275 63.200 0.020 0.000 0.800 493 S HN 0.533 nan 8.310 nan 0.000 0.484 494 Q N -0.171 119.635 119.800 0.010 0.000 2.123 494 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 494 Q C 2.107 178.107 176.000 -0.000 0.000 0.966 494 Q CA 1.090 56.897 55.803 0.006 0.000 0.845 494 Q CB -0.194 28.550 28.738 0.011 0.000 0.907 494 Q HN 0.434 nan 8.270 nan 0.000 0.439 495 L N 0.628 121.849 121.223 -0.002 0.000 2.109 495 L HA -0.136 4.204 4.340 0.000 0.000 0.207 495 L C 2.320 179.178 176.870 -0.022 0.000 1.086 495 L CA 1.724 56.557 54.840 -0.012 0.000 0.760 495 L CB -0.344 41.706 42.059 -0.015 0.000 0.910 495 L HN 0.178 nan 8.230 nan 0.000 0.437 496 S N -1.769 113.918 115.700 -0.022 0.000 2.402 496 S HA -0.222 4.248 4.470 0.000 0.000 0.229 496 S C 1.866 176.452 174.600 -0.023 0.000 1.021 496 S CA 0.954 59.136 58.200 -0.028 0.000 0.974 496 S CB -0.571 62.612 63.200 -0.028 0.000 0.800 496 S HN 0.602 nan 8.310 nan 0.000 0.484 497 Q N 0.673 120.464 119.800 -0.015 0.000 2.291 497 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 497 Q C 2.311 178.304 176.000 -0.013 0.000 0.970 497 Q CA 1.029 56.825 55.803 -0.012 0.000 0.876 497 Q CB -0.207 28.528 28.738 -0.006 0.000 0.935 497 Q HN 0.716 nan 8.270 nan 0.000 0.455 498 Q N 0.524 120.315 119.800 -0.015 0.000 2.167 498 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 498 Q C 0.534 176.523 176.000 -0.018 0.000 0.970 498 Q CA 1.143 56.937 55.803 -0.015 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 -1.233 118.953 120.200 -0.024 0.000 2.603 499 E HA 0.276 4.626 4.350 0.000 0.000 0.211 499 E C -0.284 176.300 176.600 -0.026 0.000 0.995 499 E CA 0.248 56.633 56.400 -0.026 0.000 0.990 499 E CB 1.544 31.224 29.700 -0.034 0.000 1.036 499 E HN 0.442 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