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_A DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.176 176.117 0.098 0.000 1.063 171 I CA 0.000 61.375 61.300 0.124 0.000 1.566 171 I CB 0.000 38.138 38.000 0.230 0.000 1.214 172 S N 3.074 118.823 115.700 0.081 0.000 2.600 172 S HA 0.463 4.933 4.470 0.000 0.000 0.265 172 S C -0.073 174.557 174.600 0.051 0.000 1.325 172 S CA -0.648 57.585 58.200 0.055 0.000 1.002 172 S CB 0.885 64.113 63.200 0.046 0.000 0.921 172 S HN 0.502 nan 8.310 nan 0.000 0.554 173 E N 0.345 120.560 120.200 0.025 0.000 2.384 173 E HA 0.461 4.811 4.350 0.000 0.000 0.266 173 E C 1.280 177.889 176.600 0.015 0.000 1.012 173 E CA 0.980 57.384 56.400 0.007 0.000 0.901 173 E CB 0.093 29.790 29.700 -0.004 0.000 0.967 173 E HN 1.039 nan 8.360 nan 0.000 0.435 174 G N 2.473 111.276 108.800 0.006 0.000 2.195 174 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 174 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 174 G C 0.379 175.306 174.900 0.046 0.000 0.984 174 G CA 0.174 45.283 45.100 0.015 0.000 0.633 174 G HN 0.546 nan 8.290 nan 0.000 0.525 175 T N 2.468 117.072 114.554 0.083 0.000 2.870 175 T HA 0.510 4.860 4.350 0.000 0.000 0.300 175 T C 0.728 175.574 174.700 0.244 0.000 0.989 175 T CA 0.808 63.000 62.100 0.154 0.000 1.139 175 T CB 1.359 70.342 68.868 0.191 0.000 0.920 175 T HN 0.906 nan 8.240 nan 0.000 0.537 176 T N 0.731 115.427 114.554 0.237 0.000 2.950 176 T HA 0.486 4.836 4.350 0.000 0.000 0.288 176 T C 1.167 176.044 174.700 0.293 0.000 1.035 176 T CA -1.049 61.236 62.100 0.309 0.000 1.028 176 T CB 1.265 70.229 68.868 0.160 0.000 1.109 176 T HN 0.256 nan 8.240 nan 0.000 0.514 177 L N 0.731 122.134 121.223 0.300 0.000 2.083 177 L HA 0.107 4.447 4.340 0.000 0.000 0.209 177 L C 2.631 179.518 176.870 0.029 0.000 1.083 177 L CA 1.793 56.668 54.840 0.057 0.000 0.752 177 L CB -0.599 41.514 42.059 0.090 0.000 0.899 177 L HN 0.796 nan 8.230 nan 0.000 0.433 178 K N -0.744 119.697 120.400 0.068 0.000 2.147 178 K HA -0.163 4.157 4.320 0.000 0.000 0.205 178 K C 1.644 178.280 176.600 0.061 0.000 1.049 178 K CA 1.525 57.844 56.287 0.053 0.000 0.936 178 K CB -0.038 32.490 32.500 0.048 0.000 0.722 178 K HN 0.408 nan 8.250 nan 0.000 0.446 179 D N 0.453 120.893 120.400 0.066 0.000 2.149 179 D HA -0.104 4.536 4.640 0.000 0.000 0.201 179 D C 1.831 178.192 176.300 0.101 0.000 0.972 179 D CA 0.845 54.891 54.000 0.076 0.000 0.835 179 D CB 0.039 40.880 40.800 0.067 0.000 0.966 179 D HN 0.171 nan 8.370 nan 0.000 0.476 180 L N 0.497 121.747 121.223 0.046 0.000 2.141 180 L HA -0.089 4.251 4.340 0.000 0.000 0.209 180 L C 2.410 179.283 176.870 0.005 0.000 1.094 180 L CA 0.513 55.350 54.840 -0.005 0.000 0.763 180 L CB -0.176 41.808 42.059 -0.125 0.000 0.908 180 L HN -0.023 nan 8.230 nan 0.000 0.437 181 I N -1.571 119.014 120.570 0.024 0.000 2.226 181 I HA -0.340 3.830 4.170 0.000 0.000 0.245 181 I C 2.442 178.603 176.117 0.073 0.000 1.100 181 I CA 1.429 62.748 61.300 0.033 0.000 1.374 181 I CB -0.325 37.697 38.000 0.036 0.000 1.057 181 I HN 0.171 nan 8.210 nan 0.000 0.413 182 Y N 1.594 121.891 120.300 -0.006 0.000 2.242 182 Y HA -0.267 4.283 4.550 0.000 0.000 0.291 182 Y C 2.205 178.107 175.900 0.003 0.000 1.137 182 Y CA 1.577 59.678 58.100 0.002 0.000 1.181 182 Y CB -0.205 38.258 38.460 0.005 0.000 0.989 182 Y HN 0.187 nan 8.280 nan 0.000 0.527 183 D N 0.109 120.564 120.400 0.091 0.000 2.178 183 D HA -0.181 4.459 4.640 0.000 0.000 0.201 183 D C 2.041 178.316 176.300 -0.041 0.000 0.980 183 D CA 1.966 55.980 54.000 0.025 0.000 0.842 183 D CB -0.150 40.684 40.800 0.058 0.000 0.948 183 D HN 0.634 nan 8.370 nan 0.000 0.472 184 M N -1.456 118.121 119.600 -0.039 0.000 2.545 184 M HA 0.107 4.587 4.480 0.000 0.000 0.264 184 M C 1.882 178.153 176.300 -0.049 0.000 1.155 184 M CA 0.685 55.967 55.300 -0.031 0.000 1.162 184 M CB -0.111 32.486 32.600 -0.004 0.000 1.330 184 M HN -0.328 nan 8.290 nan 0.000 0.479 185 T N 1.277 115.784 114.554 -0.078 0.000 2.770 185 T HA -0.065 4.285 4.350 0.000 0.000 0.263 185 T C 1.911 176.527 174.700 -0.141 0.000 1.039 185 T CA 2.132 64.182 62.100 -0.084 0.000 1.142 185 T CB -0.528 68.301 68.868 -0.065 0.000 0.868 185 T HN 0.670 nan 8.240 nan 0.000 0.435 186 T N -0.196 114.191 114.554 -0.280 0.000 3.169 186 T HA 0.243 4.593 4.350 0.000 0.000 0.250 186 T C 0.949 175.533 174.700 -0.193 0.000 1.111 186 T CA -0.224 61.691 62.100 -0.310 0.000 1.010 186 T CB -0.120 68.371 68.868 -0.627 0.000 0.984 186 T HN 0.160 nan 8.240 nan 0.000 0.537 187 S N -0.045 115.576 115.700 -0.132 0.000 2.608 187 S HA 0.493 4.963 4.470 0.000 0.000 0.261 187 S C 1.894 176.466 174.600 -0.046 0.000 1.314 187 S CA -0.027 58.129 58.200 -0.072 0.000 0.992 187 S CB 0.422 63.594 63.200 -0.047 0.000 0.935 187 S HN 0.446 nan 8.310 nan 0.000 0.564 188 G N 1.231 110.014 108.800 -0.028 0.000 2.446 188 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 188 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 188 G C 0.413 175.306 174.900 -0.012 0.000 1.168 188 G CA 0.995 46.085 45.100 -0.017 0.000 0.771 188 G HN 1.002 nan 8.290 nan 0.000 0.551 189 S N -0.391 115.303 115.700 -0.009 0.000 2.437 189 S HA 0.543 5.013 4.470 0.000 0.000 0.305 189 S C 0.876 175.476 174.600 -0.000 0.000 1.109 189 S CA -0.030 58.169 58.200 -0.003 0.000 1.099 189 S CB 1.882 65.082 63.200 -0.001 0.000 1.004 189 S HN 0.347 nan 8.310 nan 0.000 0.475 190 G N 1.993 110.797 108.800 0.007 0.000 3.094 190 G HA2 0.179 4.139 3.960 0.000 0.000 0.208 190 G HA3 0.179 4.139 3.960 0.000 0.000 0.208 190 G C 0.608 175.526 174.900 0.030 0.000 1.189 190 G CA 0.098 45.209 45.100 0.018 0.000 0.856 190 G HN 0.906 nan 8.290 nan 0.000 0.510 191 S N -0.732 114.983 115.700 0.024 0.000 2.661 191 S HA 0.657 5.127 4.470 0.000 0.000 0.265 191 S C 0.957 175.590 174.600 0.055 0.000 1.225 191 S CA -0.207 58.014 58.200 0.034 0.000 0.986 191 S CB 1.144 64.356 63.200 0.019 0.000 1.008 191 S HN 0.322 nan 8.310 nan 0.000 0.565 192 G N -0.645 108.206 108.800 0.086 0.000 2.653 192 G HA2 0.437 4.397 3.960 0.000 0.000 0.265 192 G HA3 0.437 4.397 3.960 0.000 0.000 0.265 192 G C -0.224 174.718 174.900 0.071 0.000 1.237 192 G CA -1.021 44.155 45.100 0.126 0.000 0.946 192 G HN 0.717 nan 8.290 nan 0.000 0.522 193 L N 0.975 122.228 121.223 0.050 0.000 2.483 193 L HA 0.174 4.514 4.340 0.000 0.000 0.275 193 L C -1.632 175.253 176.870 0.026 0.000 1.220 193 L CA -1.150 53.697 54.840 0.011 0.000 0.833 193 L CB 0.461 42.497 42.059 -0.038 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 0.661 177.980 177.300 0.032 0.000 1.208 194 P CA -0.134 62.982 63.100 0.026 0.000 0.777 194 P CB 0.491 32.204 31.700 0.021 0.000 0.875 195 L N 1.560 122.809 121.223 0.042 0.000 2.081 195 L HA -0.221 4.119 4.340 0.000 0.000 0.212 195 L C 2.242 179.140 176.870 0.046 0.000 1.080 195 L CA 1.471 56.343 54.840 0.053 0.000 0.754 195 L CB -0.659 41.434 42.059 0.056 0.000 0.893 195 L HN 0.393 nan 8.230 nan 0.000 0.433 196 L N -1.222 120.023 121.223 0.036 0.000 2.109 196 L HA -0.122 4.218 4.340 0.000 0.000 0.207 196 L C 2.280 179.168 176.870 0.029 0.000 1.086 196 L CA 1.000 55.859 54.840 0.032 0.000 0.760 196 L CB -0.025 42.051 42.059 0.028 0.000 0.910 196 L HN -0.057 nan 8.230 nan 0.000 0.437 197 V N -0.848 119.079 119.914 0.022 0.000 2.358 197 V HA -0.277 3.844 4.120 0.000 0.000 0.246 197 V C 2.406 178.493 176.094 -0.012 0.000 1.047 197 V CA 1.731 64.037 62.300 0.009 0.000 1.035 197 V CB -0.671 31.149 31.823 -0.004 0.000 0.658 197 V HN 0.495 nan 8.190 nan 0.000 0.452 198 Q N -0.311 119.484 119.800 -0.009 0.000 2.124 198 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 198 Q C 2.502 178.509 176.000 0.012 0.000 0.977 198 Q CA 1.653 57.446 55.803 -0.017 0.000 0.850 198 Q CB -0.196 28.557 28.738 0.025 0.000 0.901 198 Q HN 0.518 nan 8.270 nan 0.000 0.429 199 R N -0.223 120.295 120.500 0.031 0.000 2.092 199 R HA -0.090 4.250 4.340 0.000 0.000 0.231 199 R C 2.027 178.339 176.300 0.021 0.000 1.119 199 R CA 1.589 57.706 56.100 0.028 0.000 0.970 199 R CB 0.078 30.396 30.300 0.029 0.000 0.864 199 R HN 0.198 nan 8.270 nan 0.000 0.440 200 T N 0.835 115.413 114.554 0.041 0.000 2.812 200 T HA -0.064 4.286 4.350 0.000 0.000 0.264 200 T C 1.812 176.605 174.700 0.155 0.000 1.042 200 T CA 1.284 63.434 62.100 0.084 0.000 1.140 200 T CB -0.117 68.810 68.868 0.099 0.000 0.870 200 T HN 0.143 nan 8.240 nan 0.000 0.445 201 I N 1.788 122.416 120.570 0.098 0.000 2.127 201 I HA -0.201 3.969 4.170 0.000 0.000 0.241 201 I C 2.979 179.194 176.117 0.163 0.000 1.075 201 I CA 1.352 62.681 61.300 0.050 0.000 1.334 201 I CB -0.558 37.223 38.000 -0.366 0.000 1.040 201 I HN 0.186 nan 8.210 nan 0.000 0.405 202 A N 0.594 123.466 122.820 0.087 0.000 1.978 202 A HA -0.185 4.135 4.320 0.000 0.000 0.220 202 A C 2.264 179.815 177.584 -0.055 0.000 1.170 202 A CA 1.564 53.669 52.037 0.114 0.000 0.636 202 A CB -0.573 18.472 19.000 0.075 0.000 0.810 202 A HN 0.382 nan 8.150 nan 0.000 0.448 203 R N -1.059 119.408 120.500 -0.056 0.000 2.320 203 R HA 0.106 4.446 4.340 0.000 0.000 0.211 203 R C 0.731 177.033 176.300 0.004 0.000 0.931 203 R CA 0.944 56.979 56.100 -0.110 0.000 1.071 203 R CB 0.085 30.322 30.300 -0.105 0.000 1.025 203 R HN 0.467 nan 8.270 nan 0.000 0.495 204 T N -0.263 114.373 114.554 0.136 0.000 2.959 204 T HA 0.265 4.615 4.350 0.000 0.000 0.254 204 T C 0.629 175.423 174.700 0.157 0.000 1.003 204 T CA -0.228 61.949 62.100 0.128 0.000 0.950 204 T CB 0.483 69.454 68.868 0.171 0.000 1.090 204 T HN -0.014 nan 8.240 nan 0.000 0.503 205 I N 3.018 123.784 120.570 0.326 0.000 2.662 205 I HA 0.041 4.212 4.170 0.000 0.000 0.285 205 I C -0.200 176.051 176.117 0.223 0.000 1.161 205 I CA -0.033 61.468 61.300 0.336 0.000 1.415 205 I CB 0.599 38.855 38.000 0.427 0.000 1.385 205 I HN -0.076 nan 8.210 nan 0.000 0.552 206 V N 8.327 128.322 119.914 0.135 0.000 2.368 206 V HA 0.189 4.309 4.120 0.000 0.000 0.266 206 V C 0.346 176.499 176.094 0.100 0.000 1.045 206 V CA -0.573 61.781 62.300 0.090 0.000 0.899 206 V CB 0.692 32.534 31.823 0.033 0.000 1.006 206 V HN 0.439 nan 8.190 nan 0.000 0.470 207 L N 5.355 126.644 121.223 0.112 0.000 2.410 207 L HA 0.181 4.521 4.340 0.000 0.000 0.273 207 L C 1.326 178.273 176.870 0.128 0.000 1.144 207 L CA 0.133 55.039 54.840 0.110 0.000 0.863 207 L CB 0.630 42.713 42.059 0.040 0.000 1.140 207 L HN 0.669 nan 8.230 nan 0.000 0.463 208 Q N 2.985 122.866 119.800 0.135 0.000 2.252 208 Q HA 0.135 4.475 4.340 0.000 0.000 0.195 208 Q C -0.057 176.029 176.000 0.143 0.000 0.974 208 Q CA 0.776 56.638 55.803 0.098 0.000 0.846 208 Q CB 0.482 29.233 28.738 0.022 0.000 0.943 208 Q HN 0.812 nan 8.270 nan 0.000 0.516 209 E N -0.829 119.460 120.200 0.149 0.000 2.407 209 E HA 0.400 4.750 4.350 0.000 0.000 0.279 209 E C -1.298 175.191 176.600 -0.186 0.000 1.012 209 E CA -0.537 55.885 56.400 0.037 0.000 0.800 209 E CB 1.284 30.964 29.700 -0.033 0.000 1.276 209 E HN -0.123 nan 8.360 nan 0.000 0.452 210 S N 1.386 116.654 115.700 -0.721 0.000 2.455 210 S HA 0.146 4.616 4.470 0.000 0.000 0.278 210 S C 0.433 174.724 174.600 -0.514 0.000 1.216 210 S CA -0.411 57.073 58.200 -1.193 0.000 1.055 210 S CB 0.140 62.450 63.200 -1.483 0.000 0.939 210 S HN 0.578 nan 8.310 nan 0.000 0.494 211 I N 5.322 125.687 120.570 -0.342 0.000 2.585 211 I HA 0.378 4.548 4.170 0.000 0.000 0.254 211 I C 1.046 177.101 176.117 -0.103 0.000 1.129 211 I CA 1.085 62.310 61.300 -0.125 0.000 1.455 211 I CB 0.076 38.093 38.000 0.027 0.000 1.111 211 I HN 0.788 nan 8.210 nan 0.000 0.433 212 G N -0.575 108.139 108.800 -0.144 0.000 2.430 212 G HA2 0.366 4.326 3.960 0.000 0.000 0.300 212 G HA3 0.366 4.326 3.960 0.000 0.000 0.300 212 G C -1.686 173.159 174.900 -0.093 0.000 1.330 212 G CA -0.688 44.359 45.100 -0.087 0.000 0.813 212 G HN -0.063 nan 8.290 nan 0.000 0.487 213 K N -0.768 119.601 120.400 -0.051 0.000 2.542 213 K HA 0.639 4.959 4.320 0.000 0.000 0.259 213 K C -0.086 176.496 176.600 -0.031 0.000 0.932 213 K CA -0.203 56.059 56.287 -0.042 0.000 0.820 213 K CB 2.196 34.672 32.500 -0.041 0.000 1.345 213 K HN 0.949 nan 8.250 nan 0.000 0.432 214 G N 1.363 110.144 108.800 -0.032 0.000 3.234 214 G HA2 0.228 4.188 3.960 0.000 0.000 0.159 214 G HA3 0.228 4.188 3.960 0.000 0.000 0.159 214 G C 0.346 175.193 174.900 -0.088 0.000 1.175 214 G CA -0.435 44.639 45.100 -0.043 0.000 0.900 214 G HN 0.675 nan 8.290 nan 0.000 0.621 215 R N -1.329 119.072 120.500 -0.166 0.000 2.161 215 R HA 0.292 4.632 4.340 0.000 0.000 0.213 215 R C -0.255 175.751 176.300 -0.490 0.000 1.055 215 R CA 0.617 56.483 56.100 -0.391 0.000 0.996 215 R CB -0.084 29.865 30.300 -0.586 0.000 0.901 215 R HN 0.229 nan 8.270 nan 0.000 0.456 216 F N 1.253 121.259 119.950 0.094 0.000 2.507 216 F HA 0.550 5.077 4.527 0.000 0.000 0.328 216 F C 0.781 176.531 175.800 -0.084 0.000 1.136 216 F CA -0.265 57.817 58.000 0.137 0.000 0.930 216 F CB 2.272 41.483 39.000 0.351 0.000 1.166 216 F HN 0.356 nan 8.300 nan 0.000 0.436 217 G N 2.584 111.421 108.800 0.062 0.000 2.752 217 G HA2 -0.194 3.767 3.960 0.000 0.000 0.234 217 G HA3 -0.194 3.767 3.960 0.000 0.000 0.234 217 G C -1.070 173.766 174.900 -0.108 0.000 1.367 217 G CA -0.494 44.490 45.100 -0.194 0.000 0.879 217 G HN 0.827 nan 8.290 nan 0.000 0.563 218 E N -1.426 118.728 120.200 -0.075 0.000 2.275 218 E HA 0.527 4.877 4.350 0.000 0.000 0.270 218 E C -0.310 176.350 176.600 0.100 0.000 0.882 218 E CA -0.893 55.531 56.400 0.040 0.000 0.758 218 E CB 1.891 31.702 29.700 0.185 0.000 1.195 218 E HN 0.627 nan 8.360 nan 0.000 0.419 219 V N 3.916 123.841 119.914 0.017 0.000 2.498 219 V HA 0.336 4.456 4.120 0.000 0.000 0.279 219 V C -0.654 175.445 176.094 0.007 0.000 1.048 219 V CA -0.276 62.054 62.300 0.050 0.000 0.967 219 V CB 0.132 31.974 31.823 0.032 0.000 0.988 219 V HN 0.583 nan 8.190 nan 0.000 0.473 220 W N 2.969 124.210 121.300 -0.098 0.000 2.761 220 W HA 0.626 5.286 4.660 0.000 0.000 0.340 220 W C 0.176 176.649 176.519 -0.077 0.000 1.072 220 W CA -0.874 56.413 57.345 -0.096 0.000 1.215 220 W CB 1.535 30.895 29.460 -0.167 0.000 1.420 220 W HN 0.371 nan 8.180 nan 0.000 0.519 221 R N 1.779 122.360 120.500 0.134 0.000 2.202 221 R HA 0.594 4.934 4.340 0.000 0.000 0.334 221 R C 0.206 176.511 176.300 0.008 0.000 1.036 221 R CA -0.083 56.010 56.100 -0.012 0.000 0.878 221 R CB 0.074 30.299 30.300 -0.124 0.000 1.067 221 R HN 0.727 nan 8.270 nan 0.000 0.457 222 G N 2.654 111.440 108.800 -0.024 0.000 2.568 222 G HA2 0.426 4.386 3.960 0.000 0.000 0.313 222 G HA3 0.426 4.386 3.960 0.000 0.000 0.313 222 G C -1.215 173.685 174.900 0.001 0.000 1.227 222 G CA -0.625 44.491 45.100 0.026 0.000 0.979 222 G HN 0.467 nan 8.290 nan 0.000 0.486 223 K N 0.046 120.482 120.400 0.060 0.000 2.613 223 K HA 0.166 4.486 4.320 0.000 0.000 0.248 223 K C -1.991 174.689 176.600 0.134 0.000 0.959 223 K CA -0.450 55.875 56.287 0.063 0.000 0.855 223 K CB 2.411 34.915 32.500 0.007 0.000 1.143 223 K HN 0.517 nan 8.250 nan 0.000 0.437 224 W N 4.515 125.814 121.300 -0.001 0.000 2.283 224 W HA 0.233 4.893 4.660 0.000 0.000 0.317 224 W C 0.091 176.610 176.519 0.001 0.000 1.042 224 W CA -0.171 57.180 57.345 0.009 0.000 1.348 224 W CB 0.605 30.073 29.460 0.014 0.000 1.216 224 W HN 0.645 nan 8.180 nan 0.000 0.404 225 R N 4.645 124.888 120.500 -0.427 0.000 3.422 225 R HA -0.243 4.097 4.340 0.000 0.000 0.267 225 R C 1.046 177.275 176.300 -0.119 0.000 1.074 225 R CA 1.099 56.967 56.100 -0.387 0.000 0.718 225 R CB -1.703 28.218 30.300 -0.631 0.000 1.157 225 R HN 1.205 nan 8.270 nan 0.000 0.440 226 G N -0.600 108.161 108.800 -0.065 0.000 2.383 226 G HA2 -0.352 3.608 3.960 0.000 0.000 0.229 226 G HA3 -0.352 3.608 3.960 0.000 0.000 0.229 226 G C 0.047 174.957 174.900 0.016 0.000 1.089 226 G CA 0.354 45.440 45.100 -0.022 0.000 0.640 226 G HN 0.468 nan 8.290 nan 0.000 0.510 227 E N 1.957 122.195 120.200 0.063 0.000 2.384 227 E HA 0.429 4.779 4.350 0.000 0.000 0.266 227 E C 0.201 176.841 176.600 0.066 0.000 1.012 227 E CA -0.042 56.407 56.400 0.082 0.000 0.901 227 E CB 0.666 30.447 29.700 0.134 0.000 0.967 227 E HN 0.544 nan 8.360 nan 0.000 0.435 228 E N 1.373 121.584 120.200 0.019 0.000 2.360 228 E HA 0.217 4.567 4.350 0.000 0.000 0.269 228 E C -0.855 175.733 176.600 -0.019 0.000 1.022 228 E CA -0.071 56.283 56.400 -0.076 0.000 0.887 228 E CB 1.377 30.980 29.700 -0.161 0.000 0.990 228 E HN 0.072 nan 8.360 nan 0.000 0.426 229 V N 1.476 121.352 119.914 -0.065 0.000 3.114 229 V HA 0.630 4.750 4.120 0.000 0.000 0.308 229 V C -1.465 174.642 176.094 0.022 0.000 1.168 229 V CA -0.579 61.733 62.300 0.020 0.000 1.015 229 V CB 2.201 34.054 31.823 0.051 0.000 1.050 229 V HN 0.746 nan 8.190 nan 0.000 0.433 230 A N 4.094 126.965 122.820 0.086 0.000 2.288 230 A HA 0.833 5.153 4.320 0.000 0.000 0.320 230 A C -1.115 176.501 177.584 0.054 0.000 1.217 230 A CA -0.430 51.675 52.037 0.115 0.000 0.840 230 A CB 1.343 20.442 19.000 0.165 0.000 1.179 230 A HN 0.898 nan 8.150 nan 0.000 0.504 231 V N 2.940 122.874 119.914 0.034 0.000 2.531 231 V HA 0.383 4.503 4.120 0.000 0.000 0.301 231 V C -0.042 176.021 176.094 -0.051 0.000 1.034 231 V CA -0.634 61.631 62.300 -0.057 0.000 0.865 231 V CB 1.830 33.505 31.823 -0.245 0.000 0.995 231 V HN 0.895 nan 8.190 nan 0.000 0.424 232 K N 5.178 125.568 120.400 -0.017 0.000 2.334 232 K HA 0.576 4.897 4.320 0.000 0.000 0.265 232 K C -0.920 175.628 176.600 -0.088 0.000 1.039 232 K CA -0.485 55.784 56.287 -0.030 0.000 0.920 232 K CB 0.725 33.259 32.500 0.056 0.000 1.160 232 K HN 0.614 nan 8.250 nan 0.000 0.451 233 I N 5.512 125.957 120.570 -0.208 0.000 2.301 233 I HA 0.180 4.350 4.170 0.000 0.000 0.292 233 I C -0.392 175.692 176.117 -0.055 0.000 1.046 233 I CA -0.442 60.734 61.300 -0.206 0.000 1.282 233 I CB 0.237 37.984 38.000 -0.421 0.000 1.409 233 I HN 0.382 nan 8.210 nan 0.000 0.484 234 F N 3.800 123.818 119.950 0.113 0.000 2.379 234 F HA 0.329 4.856 4.527 0.000 0.000 0.332 234 F C 1.115 176.964 175.800 0.082 0.000 1.096 234 F CA -0.069 58.017 58.000 0.144 0.000 1.105 234 F CB 1.145 40.268 39.000 0.204 0.000 1.189 234 F HN 0.352 nan 8.300 nan 0.000 0.515 235 S N 0.385 116.249 115.700 0.273 0.000 2.603 235 S HA 0.057 4.527 4.470 0.000 0.000 0.268 235 S C 1.206 175.873 174.600 0.112 0.000 1.317 235 S CA -0.202 58.094 58.200 0.160 0.000 1.012 235 S CB 1.237 64.520 63.200 0.138 0.000 0.926 235 S HN 0.772 nan 8.310 nan 0.000 0.539 236 S N 1.966 117.686 115.700 0.033 0.000 2.399 236 S HA -0.140 4.330 4.470 0.000 0.000 0.231 236 S C 1.587 176.182 174.600 -0.008 0.000 1.022 236 S CA 0.779 58.966 58.200 -0.021 0.000 0.983 236 S CB -0.262 62.891 63.200 -0.077 0.000 0.803 236 S HN 0.626 nan 8.310 nan 0.000 0.480 237 R N 2.017 122.526 120.500 0.015 0.000 2.090 237 R HA 0.007 4.347 4.340 0.000 0.000 0.228 237 R C 1.333 177.672 176.300 0.065 0.000 1.110 237 R CA 1.423 57.540 56.100 0.028 0.000 0.973 237 R CB -0.229 30.093 30.300 0.035 0.000 0.869 237 R HN 0.777 nan 8.270 nan 0.000 0.440 238 E N 1.589 121.862 120.200 0.122 0.000 2.368 238 E HA -0.025 4.325 4.350 0.000 0.000 0.283 238 E C 0.179 176.844 176.600 0.110 0.000 1.476 238 E CA -0.067 56.419 56.400 0.143 0.000 1.786 238 E CB 0.194 30.068 29.700 0.290 0.000 1.518 238 E HN 0.490 nan 8.360 nan 0.000 0.456 239 E N 0.821 121.060 120.200 0.065 0.000 2.208 239 E HA -0.210 4.140 4.350 0.000 0.000 0.193 239 E C 1.982 178.659 176.600 0.129 0.000 0.988 239 E CA 0.269 56.722 56.400 0.089 0.000 0.828 239 E CB -0.039 29.686 29.700 0.042 0.000 0.763 239 E HN 0.130 nan 8.360 nan 0.000 0.478 240 R N 1.264 121.786 120.500 0.037 0.000 2.081 240 R HA -0.020 4.320 4.340 0.000 0.000 0.235 240 R C 2.166 178.428 176.300 -0.062 0.000 1.131 240 R CA 1.915 58.025 56.100 0.015 0.000 0.960 240 R CB -0.370 29.913 30.300 -0.029 0.000 0.856 240 R HN 0.126 nan 8.270 nan 0.000 0.436 241 S N -0.799 114.770 115.700 -0.218 0.000 2.406 241 S HA -0.126 4.344 4.470 0.000 0.000 0.228 241 S C 1.300 175.680 174.600 -0.365 0.000 1.020 241 S CA 1.033 59.025 58.200 -0.348 0.000 0.965 241 S CB -0.399 62.431 63.200 -0.617 0.000 0.798 241 S HN 0.557 nan 8.310 nan 0.000 0.488 242 W N 1.547 122.418 121.300 -0.714 0.000 2.407 242 W HA -0.057 4.603 4.660 0.000 0.000 0.305 242 W C 1.824 178.145 176.519 -0.331 0.000 1.196 242 W CA 0.841 57.622 57.345 -0.941 0.000 1.311 242 W CB -0.603 28.400 29.460 -0.761 0.000 1.135 242 W HN 0.248 nan 8.180 nan 0.000 0.514 243 F N 1.625 121.412 119.950 -0.272 0.000 2.146 243 F HA -0.089 4.438 4.527 0.000 0.000 0.298 243 F C 2.478 178.067 175.800 -0.352 0.000 1.096 243 F CA 2.158 59.925 58.000 -0.387 0.000 1.275 243 F CB -0.671 38.283 39.000 -0.077 0.000 1.008 243 F HN -0.263 nan 8.300 nan 0.000 0.480 244 R N 0.231 120.550 120.500 -0.303 0.000 2.091 244 R HA -0.200 4.140 4.340 0.000 0.000 0.238 244 R C 2.272 178.340 176.300 -0.386 0.000 1.136 244 R CA 1.924 57.822 56.100 -0.337 0.000 0.959 244 R CB -0.615 29.587 30.300 -0.164 0.000 0.856 244 R HN 0.442 nan 8.270 nan 0.000 0.437 245 E N -0.090 119.917 120.200 -0.322 0.000 2.072 245 E HA -0.114 4.236 4.350 0.000 0.000 0.190 245 E C 1.925 178.357 176.600 -0.280 0.000 0.982 245 E CA 0.931 57.210 56.400 -0.202 0.000 0.803 245 E CB 0.023 29.731 29.700 0.014 0.000 0.755 245 E HN 0.335 nan 8.360 nan 0.000 0.453 246 A N 0.827 123.338 122.820 -0.516 0.000 1.933 246 A HA -0.216 4.104 4.320 0.000 0.000 0.218 246 A C 1.993 179.220 177.584 -0.596 0.000 1.175 246 A CA 1.705 53.379 52.037 -0.605 0.000 0.628 246 A CB -0.391 18.103 19.000 -0.845 0.000 0.814 246 A HN 0.167 nan 8.150 nan 0.000 0.444 247 E N 0.009 119.781 120.200 -0.714 0.000 2.107 247 E HA -0.059 4.291 4.350 0.000 0.000 0.191 247 E C 1.684 178.019 176.600 -0.441 0.000 0.982 247 E CA 1.073 57.091 56.400 -0.637 0.000 0.809 247 E CB -0.295 28.860 29.700 -0.909 0.000 0.756 247 E HN 0.640 nan 8.360 nan 0.000 0.459 248 I N -0.597 119.710 120.570 -0.437 0.000 2.286 248 I HA -0.231 3.939 4.170 0.000 0.000 0.245 248 I C 1.545 177.418 176.117 -0.407 0.000 1.104 248 I CA 0.935 62.002 61.300 -0.389 0.000 1.397 248 I CB -0.161 37.598 38.000 -0.401 0.000 1.072 248 I HN 0.178 nan 8.210 nan 0.000 0.417 249 Y N 0.475 120.492 120.300 -0.471 0.000 2.439 249 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 249 Y C 2.495 178.074 175.900 -0.535 0.000 1.130 249 Y CA 0.807 58.553 58.100 -0.591 0.000 1.254 249 Y CB 0.075 37.859 38.460 -1.127 0.000 1.000 249 Y HN 0.224 nan 8.280 nan 0.000 0.554 250 Q N -0.560 119.038 119.800 -0.336 0.000 2.141 250 Q HA -0.015 4.325 4.340 0.000 0.000 0.207 250 Q C 1.141 177.076 176.000 -0.109 0.000 0.996 250 Q CA 0.912 56.610 55.803 -0.175 0.000 0.850 250 Q CB -0.271 28.378 28.738 -0.148 0.000 0.952 250 Q HN 0.222 nan 8.270 nan 0.000 0.512 251 T N 0.018 114.495 114.554 -0.127 0.000 4.729 251 T HA 0.155 4.505 4.350 0.000 0.000 0.219 251 T C 0.694 175.334 174.700 -0.101 0.000 0.849 251 T CA 0.297 62.339 62.100 -0.096 0.000 0.968 251 T CB -0.673 68.139 68.868 -0.093 0.000 1.436 251 T HN 0.288 nan 8.240 nan 0.000 1.056 252 V N -0.887 118.978 119.914 -0.081 0.000 3.154 252 V HA 0.458 4.578 4.120 0.000 0.000 0.221 252 V C 0.131 176.203 176.094 -0.037 0.000 1.504 252 V CA 0.042 62.298 62.300 -0.073 0.000 1.243 252 V CB -0.564 31.202 31.823 -0.096 0.000 1.115 252 V HN 1.067 nan 8.190 nan 0.000 0.481 253 M N 1.855 121.450 119.600 -0.010 0.000 3.984 253 M HA -0.087 4.393 4.480 0.000 0.000 0.158 253 M C -0.340 176.005 176.300 0.075 0.000 1.520 253 M CA 1.310 56.627 55.300 0.028 0.000 1.077 253 M CB -1.780 30.830 32.600 0.017 0.000 1.341 253 M HN 1.052 nan 8.290 nan 0.000 0.264 254 L N 0.642 121.934 121.223 0.114 0.000 3.217 254 L HA 0.576 4.917 4.340 0.000 0.000 0.288 254 L C 0.739 177.729 176.870 0.200 0.000 1.202 254 L CA -0.621 54.355 54.840 0.227 0.000 1.027 254 L CB 0.215 42.356 42.059 0.137 0.000 1.427 254 L HN 0.653 nan 8.230 nan 0.000 0.600 255 R N 2.184 122.764 120.500 0.133 0.000 2.936 255 R HA -0.006 4.334 4.340 0.000 0.000 0.361 255 R C -0.514 175.801 176.300 0.026 0.000 0.873 255 R CA 0.672 56.824 56.100 0.085 0.000 1.041 255 R CB -0.936 29.406 30.300 0.069 0.000 0.924 255 R HN 0.486 nan 8.270 nan 0.000 0.401 256 H N 1.483 120.450 119.070 -0.172 0.000 2.679 256 H HA 0.100 4.656 4.556 0.000 0.000 0.367 256 H C 0.109 175.361 175.328 -0.128 0.000 1.162 256 H CA -0.648 55.225 56.048 -0.291 0.000 1.181 256 H CB 1.820 31.168 29.762 -0.690 0.000 1.693 256 H HN 0.698 nan 8.280 nan 0.000 0.538 257 E N 2.429 122.232 120.200 -0.663 0.000 2.118 257 E HA -0.177 4.173 4.350 0.000 0.000 0.195 257 E C 0.098 176.559 176.600 -0.231 0.000 0.992 257 E CA 1.237 57.401 56.400 -0.393 0.000 0.804 257 E CB 0.159 29.610 29.700 -0.416 0.000 0.741 257 E HN 0.623 nan 8.360 nan 0.000 0.458 258 N N -0.086 118.501 118.700 -0.187 0.000 2.295 258 N HA 0.111 4.852 4.740 0.000 0.000 0.221 258 N C -0.792 174.795 175.510 0.129 0.000 1.129 258 N CA -0.135 52.948 53.050 0.054 0.000 0.836 258 N CB 0.692 39.267 38.487 0.146 0.000 1.040 258 N HN 0.015 nan 8.380 nan 0.000 0.494 259 I N 1.213 121.857 120.570 0.124 0.000 2.545 259 I HA 0.204 4.374 4.170 0.000 0.000 0.292 259 I C -0.136 176.085 176.117 0.172 0.000 1.040 259 I CA -1.254 60.138 61.300 0.153 0.000 1.068 259 I CB 1.620 39.715 38.000 0.158 0.000 1.251 259 I HN -0.007 nan 8.210 nan 0.000 0.424 260 L N 5.527 126.891 121.223 0.235 0.000 2.660 260 L HA 0.138 4.478 4.340 0.000 0.000 0.272 260 L C 1.013 178.020 176.870 0.228 0.000 1.194 260 L CA 0.485 55.472 54.840 0.245 0.000 0.945 260 L CB 0.118 42.344 42.059 0.280 0.000 1.212 260 L HN 0.784 nan 8.230 nan 0.000 0.490 261 G N 5.760 114.659 108.800 0.165 0.000 2.563 261 G HA2 0.030 3.990 3.960 0.000 0.000 0.295 261 G HA3 0.030 3.990 3.960 0.000 0.000 0.295 261 G C -0.283 174.654 174.900 0.062 0.000 0.874 261 G CA -0.449 44.720 45.100 0.115 0.000 1.642 261 G HN 0.609 nan 8.290 nan 0.000 0.483 262 F N 2.912 122.800 119.950 -0.103 0.000 2.471 262 F HA 0.418 4.945 4.527 0.000 0.000 0.353 262 F C 0.935 176.670 175.800 -0.109 0.000 1.113 262 F CA -0.457 57.414 58.000 -0.216 0.000 1.262 262 F CB 0.818 39.642 39.000 -0.293 0.000 1.146 262 F HN 0.308 nan 8.300 nan 0.000 0.578 263 I N 3.017 123.078 120.570 -0.848 0.000 3.534 263 I HA 0.407 4.577 4.170 0.000 0.000 0.251 263 I C 0.268 175.920 176.117 -0.775 0.000 1.136 263 I CA 0.263 61.197 61.300 -0.610 0.000 1.475 263 I CB 0.004 37.770 38.000 -0.391 0.000 1.526 263 I HN 0.631 nan 8.210 nan 0.000 0.454 264 A N 0.513 122.768 122.820 -0.942 0.000 2.594 264 A HA 0.905 5.225 4.320 0.000 0.000 0.291 264 A C -1.610 175.826 177.584 -0.247 0.000 1.105 264 A CA -0.293 51.450 52.037 -0.490 0.000 0.694 264 A CB 1.474 20.356 19.000 -0.196 0.000 1.291 264 A HN 0.176 nan 8.150 nan 0.000 0.410 265 A N 0.879 123.794 122.820 0.158 0.000 2.402 265 A HA 0.733 5.053 4.320 0.000 0.000 0.291 265 A C -1.486 176.353 177.584 0.425 0.000 1.051 265 A CA -0.180 52.094 52.037 0.395 0.000 0.716 265 A CB 1.327 20.549 19.000 0.369 0.000 1.223 265 A HN 0.956 nan 8.150 nan 0.000 0.425 266 D N 1.320 122.053 120.400 0.555 0.000 2.859 266 D HA 0.378 5.019 4.640 0.000 0.000 0.223 266 D C -1.181 175.278 176.300 0.265 0.000 1.218 266 D CA -0.373 53.847 54.000 0.366 0.000 0.850 266 D CB 1.373 42.261 40.800 0.146 0.000 1.656 266 D HN 0.557 nan 8.370 nan 0.000 0.484 267 N N 2.759 121.523 118.700 0.106 0.000 2.446 267 N HA 0.264 5.004 4.740 0.000 0.000 0.265 267 N C 0.013 175.467 175.510 -0.095 0.000 0.975 267 N CA -0.571 52.412 53.050 -0.112 0.000 0.928 267 N CB 2.454 40.849 38.487 -0.153 0.000 1.160 267 N HN 0.285 nan 8.380 nan 0.000 0.495 268 K N 1.281 121.594 120.400 -0.146 0.000 2.020 268 K HA -0.011 4.309 4.320 0.000 0.000 0.206 268 K C 0.142 176.690 176.600 -0.086 0.000 1.038 268 K CA 0.885 57.083 56.287 -0.148 0.000 0.947 268 K CB 0.022 32.381 32.500 -0.234 0.000 0.744 268 K HN 0.526 nan 8.250 nan 0.000 0.442 269 D N 0.028 120.393 120.400 -0.059 0.000 2.567 269 D HA 0.177 4.817 4.640 0.000 0.000 0.275 269 D C -1.132 175.161 176.300 -0.013 0.000 1.195 269 D CA -0.706 53.285 54.000 -0.016 0.000 1.087 269 D CB 0.793 41.611 40.800 0.031 0.000 1.165 269 D HN 0.172 nan 8.370 nan 0.000 0.609 270 N N -0.724 117.986 118.700 0.017 0.000 2.242 270 N HA 0.525 5.265 4.740 0.000 0.000 0.292 270 N C 0.208 175.737 175.510 0.031 0.000 1.125 270 N CA -0.521 52.534 53.050 0.009 0.000 0.783 270 N CB 2.353 40.842 38.487 0.004 0.000 1.558 270 N HN 0.654 nan 8.380 nan 0.000 0.472 271 G N 0.795 109.596 108.800 0.001 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 0.457 175.320 174.900 -0.062 0.000 1.176 271 G CA 0.359 45.452 45.100 -0.011 0.000 0.968 271 G HN 0.555 nan 8.290 nan 0.000 0.583 272 T N -0.119 114.359 114.554 -0.128 0.000 3.014 272 T HA 0.080 4.430 4.350 0.000 0.000 0.263 272 T C 1.347 175.773 174.700 -0.458 0.000 1.078 272 T CA 1.885 63.781 62.100 -0.340 0.000 1.135 272 T CB -0.067 68.513 68.868 -0.481 0.000 0.895 272 T HN 0.412 nan 8.240 nan 0.000 0.480 273 W N 2.660 123.956 121.300 -0.006 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 -0.018 0.000 0.939 273 W CA -0.785 56.557 57.345 -0.005 0.000 2.108 273 W CB -0.550 28.907 29.460 -0.005 0.000 1.093 273 W HN -0.114 nan 8.180 nan 0.000 0.783 274 T N 1.746 116.350 114.554 0.082 0.000 2.834 274 T HA 0.092 4.442 4.350 0.000 0.000 0.298 274 T C 0.143 174.856 174.700 0.022 0.000 0.966 274 T CA 0.016 62.126 62.100 0.016 0.000 1.141 274 T CB 0.692 69.527 68.868 -0.056 0.000 0.905 274 T HN 0.050 nan 8.240 nan 0.000 0.535 275 Q N 2.754 122.561 119.800 0.011 0.000 2.340 275 Q HA 0.428 4.768 4.340 0.000 0.000 0.259 275 Q C -0.814 175.187 176.000 0.002 0.000 0.964 275 Q CA -0.414 55.435 55.803 0.077 0.000 0.900 275 Q CB 1.060 29.852 28.738 0.090 0.000 1.228 275 Q HN 0.556 nan 8.270 nan 0.000 0.449 276 L N 3.116 124.354 121.223 0.025 0.000 2.294 276 L HA 0.479 4.819 4.340 0.000 0.000 0.283 276 L C -1.038 176.030 176.870 0.329 0.000 1.015 276 L CA -0.662 54.000 54.840 -0.297 0.000 0.831 276 L CB 0.662 42.186 42.059 -0.891 0.000 1.217 276 L HN 0.467 nan 8.230 nan 0.000 0.420 277 W N 4.404 125.802 121.300 0.164 0.000 2.606 277 W HA 0.657 5.317 4.660 0.000 0.000 0.332 277 W C -0.854 176.024 176.519 0.598 0.000 1.052 277 W CA -0.716 56.839 57.345 0.349 0.000 1.223 277 W CB 1.606 31.175 29.460 0.182 0.000 1.383 277 W HN 0.128 nan 8.180 nan 0.000 0.524 278 L N 3.257 124.857 121.223 0.628 0.000 2.446 278 L HA 0.515 4.856 4.340 0.000 0.000 0.268 278 L C -0.988 176.020 176.870 0.230 0.000 0.975 278 L CA -0.575 54.562 54.840 0.495 0.000 0.848 278 L CB 1.519 43.960 42.059 0.636 0.000 1.225 278 L HN 0.110 nan 8.230 nan 0.000 0.410 279 V N 3.066 123.002 119.914 0.036 0.000 2.427 279 V HA 0.882 5.003 4.120 0.000 0.000 0.286 279 V C 0.119 176.053 176.094 -0.267 0.000 1.034 279 V CA -0.224 62.016 62.300 -0.099 0.000 0.893 279 V CB 1.411 33.170 31.823 -0.108 0.000 0.982 279 V HN 0.862 nan 8.190 nan 0.000 0.452 280 S N 2.158 117.780 115.700 -0.130 0.000 2.671 280 S HA 0.522 4.992 4.470 0.000 0.000 0.277 280 S C -1.262 173.306 174.600 -0.052 0.000 1.165 280 S CA -1.071 57.062 58.200 -0.112 0.000 0.822 280 S CB 1.866 65.038 63.200 -0.046 0.000 1.150 280 S HN 0.538 nan 8.310 nan 0.000 0.479 281 D N 1.108 121.482 120.400 -0.044 0.000 2.414 281 D HA 0.206 4.846 4.640 0.000 0.000 0.242 281 D C -0.819 175.368 176.300 -0.188 0.000 1.129 281 D CA 0.466 54.404 54.000 -0.104 0.000 0.885 281 D CB 0.253 40.984 40.800 -0.114 0.000 1.198 281 D HN 0.555 nan 8.370 nan 0.000 0.437 282 Y N 2.787 122.887 120.300 -0.333 0.000 2.308 282 Y HA 0.182 4.732 4.550 0.000 0.000 0.329 282 Y C -0.367 175.233 175.900 -0.501 0.000 1.111 282 Y CA -0.283 57.648 58.100 -0.283 0.000 1.179 282 Y CB 0.684 39.075 38.460 -0.115 0.000 1.201 282 Y HN 0.307 nan 8.280 nan 0.000 0.483 283 H N 5.452 124.129 119.070 -0.654 0.000 2.727 283 H HA 0.139 4.695 4.556 0.000 0.000 0.330 283 H C 0.363 175.248 175.328 -0.739 0.000 0.986 283 H CA -0.436 55.310 56.048 -0.503 0.000 1.251 283 H CB 1.967 31.604 29.762 -0.209 0.000 1.493 283 H HN 0.876 nan 8.280 nan 0.000 0.515 284 E N 1.936 121.849 120.200 -0.478 0.000 2.110 284 E HA -0.158 4.192 4.350 0.000 0.000 0.193 284 E C 1.243 177.722 176.600 -0.201 0.000 0.988 284 E CA 1.079 57.279 56.400 -0.333 0.000 0.804 284 E CB 0.255 29.843 29.700 -0.187 0.000 0.745 284 E HN 0.571 nan 8.360 nan 0.000 0.458 285 H N -0.580 118.453 119.070 -0.061 0.000 2.423 285 H HA 0.033 4.589 4.556 0.000 0.000 0.297 285 H C 1.403 176.760 175.328 0.048 0.000 1.075 285 H CA 0.949 57.012 56.048 0.025 0.000 1.342 285 H CB 0.049 29.773 29.762 -0.063 0.000 1.395 285 H HN 0.322 nan 8.280 nan 0.000 0.530 286 G N 0.372 109.225 108.800 0.088 0.000 2.527 286 G HA2 -0.289 3.671 3.960 0.000 0.000 0.227 286 G HA3 -0.289 3.671 3.960 0.000 0.000 0.227 286 G C 0.112 175.053 174.900 0.069 0.000 1.291 286 G CA 0.142 45.284 45.100 0.071 0.000 0.904 286 G HN 0.595 nan 8.290 nan 0.000 0.577 287 S N -0.699 115.062 115.700 0.101 0.000 2.600 287 S HA 0.479 4.949 4.470 0.000 0.000 0.265 287 S C 1.546 176.222 174.600 0.126 0.000 1.325 287 S CA 0.372 58.635 58.200 0.105 0.000 1.002 287 S CB 1.555 64.843 63.200 0.147 0.000 0.921 287 S HN 1.747 nan 8.310 nan 0.000 0.554 288 L N 0.712 122.000 121.223 0.108 0.000 2.131 288 L HA 0.067 4.407 4.340 0.000 0.000 0.210 288 L C 2.013 178.965 176.870 0.136 0.000 1.092 288 L CA 1.558 56.465 54.840 0.112 0.000 0.759 288 L CB -0.766 41.351 42.059 0.097 0.000 0.903 288 L HN 0.840 nan 8.230 nan 0.000 0.435 289 F N 0.213 120.198 119.950 0.059 0.000 2.102 289 F HA -0.233 4.294 4.527 0.000 0.000 0.298 289 F C 2.191 177.959 175.800 -0.053 0.000 1.105 289 F CA 2.045 60.087 58.000 0.068 0.000 1.239 289 F CB -0.276 38.832 39.000 0.179 0.000 0.991 289 F HN 0.190 nan 8.300 nan 0.000 0.474 290 D N -1.223 119.230 120.400 0.089 0.000 2.183 290 D HA -0.194 4.446 4.640 0.000 0.000 0.203 290 D C 1.901 178.181 176.300 -0.032 0.000 0.969 290 D CA 1.167 55.164 54.000 -0.004 0.000 0.842 290 D CB -0.491 40.390 40.800 0.135 0.000 0.957 290 D HN 0.401 nan 8.370 nan 0.000 0.484 291 Y N 1.241 121.498 120.300 -0.072 0.000 2.184 291 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 291 Y C 2.129 177.965 175.900 -0.106 0.000 1.129 291 Y CA 0.944 59.048 58.100 0.006 0.000 1.144 291 Y CB -0.196 38.262 38.460 -0.004 0.000 0.995 291 Y HN -0.174 nan 8.280 nan 0.000 0.513 292 L N 0.428 121.481 121.223 -0.283 0.000 2.156 292 L HA -0.155 4.185 4.340 0.000 0.000 0.208 292 L C 2.014 178.472 176.870 -0.687 0.000 1.095 292 L CA 1.765 56.286 54.840 -0.532 0.000 0.770 292 L CB -1.013 40.633 42.059 -0.689 0.000 0.914 292 L HN 0.269 nan 8.230 nan 0.000 0.439 293 N N -1.125 117.097 118.700 -0.795 0.000 2.459 293 N HA -0.121 4.619 4.740 0.000 0.000 0.181 293 N C 1.969 177.269 175.510 -0.350 0.000 1.046 293 N CA 0.661 53.412 53.050 -0.499 0.000 0.904 293 N CB 0.128 38.333 38.487 -0.470 0.000 0.964 293 N HN 0.154 nan 8.380 nan 0.000 0.444 294 R N -1.768 118.484 120.500 -0.413 0.000 2.167 294 R HA 0.149 4.489 4.340 0.000 0.000 0.201 294 R C -0.401 175.446 176.300 -0.755 0.000 1.024 294 R CA 0.367 56.138 56.100 -0.547 0.000 1.053 294 R CB 0.343 30.293 30.300 -0.584 0.000 0.987 294 R HN 0.126 nan 8.270 nan 0.000 0.493 295 Y N -0.310 119.715 120.300 -0.460 0.000 2.549 295 Y HA 0.282 4.832 4.550 0.000 0.000 0.339 295 Y C -0.124 175.510 175.900 -0.443 0.000 1.053 295 Y CA -1.027 56.779 58.100 -0.491 0.000 1.105 295 Y CB 1.961 39.980 38.460 -0.734 0.000 1.258 295 Y HN -0.113 nan 8.280 nan 0.000 0.478 296 T N -0.720 113.715 114.554 -0.198 0.000 2.758 296 T HA 0.566 4.916 4.350 0.000 0.000 0.285 296 T C -0.689 173.895 174.700 -0.194 0.000 0.981 296 T CA -0.732 61.208 62.100 -0.267 0.000 0.965 296 T CB 1.039 69.639 68.868 -0.446 0.000 0.927 296 T HN 0.493 nan 8.240 nan 0.000 0.448 297 V N 3.692 123.507 119.914 -0.165 0.000 2.785 297 V HA 0.483 4.604 4.120 0.000 0.000 0.300 297 V C 0.598 176.617 176.094 -0.126 0.000 1.062 297 V CA -0.135 62.096 62.300 -0.114 0.000 1.029 297 V CB 1.540 33.320 31.823 -0.072 0.000 1.024 297 V HN 1.207 nan 8.190 nan 0.000 0.477 298 T N 4.131 118.622 114.554 -0.105 0.000 2.862 298 T HA 0.311 4.661 4.350 0.000 0.000 0.276 298 T C 1.241 175.875 174.700 -0.111 0.000 0.974 298 T CA -0.408 61.632 62.100 -0.100 0.000 0.966 298 T CB 1.502 70.321 68.868 -0.081 0.000 1.072 298 T HN 0.414 nan 8.240 nan 0.000 0.538 299 V N 0.623 120.475 119.914 -0.104 0.000 2.287 299 V HA -0.168 3.952 4.120 0.000 0.000 0.248 299 V C 2.626 178.657 176.094 -0.104 0.000 1.053 299 V CA 1.940 64.174 62.300 -0.111 0.000 1.027 299 V CB -0.730 31.038 31.823 -0.093 0.000 0.646 299 V HN 0.940 nan 8.190 nan 0.000 0.447 300 E N 0.272 120.420 120.200 -0.087 0.000 2.106 300 E HA -0.156 4.194 4.350 0.000 0.000 0.192 300 E C 2.289 178.834 176.600 -0.091 0.000 0.984 300 E CA 1.216 57.568 56.400 -0.080 0.000 0.806 300 E CB -0.340 29.321 29.700 -0.066 0.000 0.750 300 E HN 0.604 nan 8.360 nan 0.000 0.458 301 G N 1.258 110.001 108.800 -0.095 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 1.527 176.356 174.900 -0.118 0.000 1.150 301 G CA 0.682 45.722 45.100 -0.100 0.000 0.776 301 G HN 0.229 nan 8.290 nan 0.000 0.542 302 M N 0.068 119.588 119.600 -0.134 0.000 2.117 302 M HA -0.022 4.458 4.480 0.000 0.000 0.262 302 M C 2.447 178.629 176.300 -0.197 0.000 1.065 302 M CA 1.440 56.637 55.300 -0.172 0.000 1.114 302 M CB -0.216 32.264 32.600 -0.199 0.000 1.361 302 M HN 0.268 nan 8.290 nan 0.000 0.408 303 I N 0.031 120.503 120.570 -0.163 0.000 2.252 303 I HA -0.300 3.870 4.170 0.000 0.000 0.245 303 I C 2.320 178.358 176.117 -0.131 0.000 1.102 303 I CA 1.172 62.384 61.300 -0.148 0.000 1.385 303 I CB -0.499 37.438 38.000 -0.105 0.000 1.064 303 I HN 0.237 nan 8.210 nan 0.000 0.414 304 K N 0.801 121.131 120.400 -0.117 0.000 2.103 304 K HA -0.146 4.174 4.320 0.000 0.000 0.207 304 K C 2.127 178.656 176.600 -0.118 0.000 1.048 304 K CA 1.382 57.606 56.287 -0.106 0.000 0.930 304 K CB -0.248 32.188 32.500 -0.108 0.000 0.716 304 K HN 0.323 nan 8.250 nan 0.000 0.444 305 L N 0.090 121.225 121.223 -0.146 0.000 2.072 305 L HA -0.106 4.234 4.340 0.000 0.000 0.205 305 L C 2.567 179.353 176.870 -0.141 0.000 1.079 305 L CA 0.968 55.719 54.840 -0.147 0.000 0.752 305 L CB -0.480 41.489 42.059 -0.150 0.000 0.906 305 L HN 0.141 nan 8.230 nan 0.000 0.436 306 A N -0.077 122.598 122.820 -0.241 0.000 1.897 306 A HA -0.150 4.170 4.320 0.000 0.000 0.215 306 A C 2.285 179.847 177.584 -0.037 0.000 1.181 306 A CA 1.204 53.007 52.037 -0.390 0.000 0.620 306 A CB -0.639 17.904 19.000 -0.760 0.000 0.821 306 A HN 0.329 nan 8.150 nan 0.000 0.443 307 L N 0.506 121.709 121.223 -0.033 0.000 2.046 307 L HA -0.199 4.141 4.340 0.000 0.000 0.208 307 L C 2.970 179.876 176.870 0.060 0.000 1.077 307 L CA 1.998 56.860 54.840 0.036 0.000 0.747 307 L CB -0.235 41.823 42.059 -0.001 0.000 0.896 307 L HN 0.574 nan 8.230 nan 0.000 0.432 308 S N -2.249 113.464 115.700 0.022 0.000 2.382 308 S HA -0.180 4.290 4.470 0.000 0.000 0.228 308 S C 1.800 176.436 174.600 0.061 0.000 1.027 308 S CA 1.570 59.786 58.200 0.026 0.000 0.991 308 S CB -0.956 62.225 63.200 -0.031 0.000 0.823 308 S HN 0.449 nan 8.310 nan 0.000 0.469 309 T N 2.520 117.127 114.554 0.088 0.000 2.821 309 T HA 0.184 4.534 4.350 0.000 0.000 0.267 309 T C 2.205 176.982 174.700 0.129 0.000 1.046 309 T CA 1.170 63.346 62.100 0.126 0.000 1.139 309 T CB -0.632 68.373 68.868 0.228 0.000 0.871 309 T HN 0.600 nan 8.240 nan 0.000 0.454 310 A N 1.438 124.370 122.820 0.188 0.000 1.897 310 A HA -0.015 4.306 4.320 0.000 0.000 0.215 310 A C 2.572 180.200 177.584 0.072 0.000 1.181 310 A CA 1.579 53.692 52.037 0.127 0.000 0.620 310 A CB -0.687 18.433 19.000 0.200 0.000 0.821 310 A HN 0.429 nan 8.150 nan 0.000 0.443 311 S N -0.213 115.541 115.700 0.091 0.000 2.406 311 S HA -0.005 4.465 4.470 0.000 0.000 0.228 311 S C 2.013 176.647 174.600 0.056 0.000 1.020 311 S CA 0.879 59.136 58.200 0.096 0.000 0.965 311 S CB -0.477 62.819 63.200 0.160 0.000 0.798 311 S HN 0.740 nan 8.310 nan 0.000 0.488 312 G N 1.612 110.452 108.800 0.067 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 1.317 176.196 174.900 -0.035 0.000 1.188 312 G CA 0.602 45.726 45.100 0.040 0.000 0.783 312 G HN 0.423 nan 8.290 nan 0.000 0.537 313 L N 1.095 122.272 121.223 -0.076 0.000 2.291 313 L HA 0.323 4.663 4.340 0.000 0.000 0.214 313 L C 2.975 179.715 176.870 -0.218 0.000 1.120 313 L CA 1.476 56.192 54.840 -0.205 0.000 0.799 313 L CB -0.295 41.628 42.059 -0.228 0.000 0.925 313 L HN 0.234 nan 8.230 nan 0.000 0.446 314 A N -1.510 121.265 122.820 -0.075 0.000 1.930 314 A HA -0.270 4.050 4.320 0.000 0.000 0.217 314 A C 2.193 179.759 177.584 -0.030 0.000 1.175 314 A CA 1.693 53.721 52.037 -0.015 0.000 0.627 314 A CB -0.806 18.202 19.000 0.014 0.000 0.815 314 A HN 0.634 nan 8.150 nan 0.000 0.443 315 H N -0.591 118.362 119.070 -0.194 0.000 2.395 315 H HA 0.124 4.681 4.556 0.000 0.000 0.299 315 H C 1.751 177.006 175.328 -0.123 0.000 1.070 315 H CA 1.514 57.420 56.048 -0.237 0.000 1.356 315 H CB -0.111 29.329 29.762 -0.536 0.000 1.401 315 H HN 0.360 nan 8.280 nan 0.000 0.524 316 L N -0.763 120.439 121.223 -0.035 0.000 2.027 316 L HA -0.178 4.162 4.340 0.000 0.000 0.206 316 L C 2.071 178.970 176.870 0.049 0.000 1.074 316 L CA 1.617 56.440 54.840 -0.029 0.000 0.745 316 L CB -0.400 41.613 42.059 -0.076 0.000 0.898 316 L HN 0.481 nan 8.230 nan 0.000 0.433 317 H N -1.825 117.266 119.070 0.035 0.000 2.502 317 H HA -0.020 4.536 4.556 0.000 0.000 0.283 317 H C 0.913 176.264 175.328 0.038 0.000 1.015 317 H CA -0.423 55.668 56.048 0.071 0.000 1.298 317 H CB 0.220 30.017 29.762 0.058 0.000 1.411 317 H HN 0.173 nan 8.280 nan 0.000 0.556 318 M N 1.967 121.605 119.600 0.064 0.000 2.246 318 M HA -0.012 4.469 4.480 0.000 0.000 0.350 318 M C -0.302 175.968 176.300 -0.051 0.000 1.406 318 M CA 0.559 55.845 55.300 -0.023 0.000 1.089 318 M CB 0.475 33.000 32.600 -0.125 0.000 1.782 318 M HN 0.048 nan 8.290 nan 0.000 0.457 319 E N 5.369 125.556 120.200 -0.021 0.000 2.165 319 E HA 0.408 4.758 4.350 0.000 0.000 0.266 319 E C -1.590 174.981 176.600 -0.049 0.000 0.889 319 E CA -0.551 55.827 56.400 -0.037 0.000 0.756 319 E CB 0.961 30.656 29.700 -0.010 0.000 1.131 319 E HN 0.715 nan 8.360 nan 0.000 0.411 320 I N 4.706 125.237 120.570 -0.065 0.000 2.328 320 I HA 0.204 4.374 4.170 0.000 0.000 0.287 320 I C -0.435 175.651 176.117 -0.052 0.000 1.012 320 I CA -0.768 60.501 61.300 -0.053 0.000 1.195 320 I CB 1.444 39.413 38.000 -0.052 0.000 1.350 320 I HN 0.201 nan 8.210 nan 0.000 0.464 321 V N 5.329 125.216 119.914 -0.045 0.000 2.465 321 V HA 0.727 4.847 4.120 0.000 0.000 0.279 321 V C 0.898 176.968 176.094 -0.039 0.000 1.045 321 V CA -0.193 62.078 62.300 -0.049 0.000 0.938 321 V CB 0.939 32.733 31.823 -0.048 0.000 0.986 321 V HN 1.054 nan 8.190 nan 0.000 0.467 322 G N 2.536 111.311 108.800 -0.042 0.000 2.542 322 G HA2 0.053 4.013 3.960 0.000 0.000 0.223 322 G HA3 0.053 4.013 3.960 0.000 0.000 0.223 322 G C 0.294 175.174 174.900 -0.033 0.000 1.041 322 G CA 0.463 45.543 45.100 -0.033 0.000 0.928 322 G HN 0.917 nan 8.290 nan 0.000 0.558 323 T N -0.294 114.236 114.554 -0.041 0.000 12.481 323 T HA -0.447 3.904 4.350 0.000 0.000 0.418 323 T C 2.055 176.734 174.700 -0.036 0.000 1.450 323 T CA 3.329 65.405 62.100 -0.040 0.000 2.393 323 T CB -1.127 67.721 68.868 -0.033 0.000 2.837 323 T HN 1.408 nan 8.240 nan 0.000 0.792 324 Q N 3.251 123.034 119.800 -0.028 0.000 2.364 324 Q HA 0.362 4.702 4.340 0.000 0.000 0.207 324 Q C 1.523 177.508 176.000 -0.023 0.000 0.970 324 Q CA 1.519 57.309 55.803 -0.022 0.000 0.888 324 Q CB -0.731 27.998 28.738 -0.015 0.000 0.951 324 Q HN 0.882 nan 8.270 nan 0.000 0.469 325 G N 1.049 109.829 108.800 -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 -0.799 174.072 174.900 -0.049 0.000 1.459 325 G CA -0.494 44.583 45.100 -0.038 0.000 1.060 325 G HN 0.378 nan 8.290 nan 0.000 0.546 326 K N -0.088 120.273 120.400 -0.066 0.000 2.371 326 K HA 0.592 4.913 4.320 0.000 0.000 0.251 326 K C -3.017 173.528 176.600 -0.092 0.000 0.934 326 K CA -1.861 54.380 56.287 -0.077 0.000 0.798 326 K CB 2.902 35.356 32.500 -0.078 0.000 1.204 326 K HN 0.244 nan 8.250 nan 0.000 0.427 327 P HA 0.096 nan 4.420 nan 0.000 0.276 327 P C -0.774 176.479 177.300 -0.079 0.000 1.244 327 P CA -0.531 62.497 63.100 -0.120 0.000 0.801 327 P CB 0.994 32.601 31.700 -0.155 0.000 1.006 328 A N 2.563 125.349 122.820 -0.057 0.000 2.451 328 A HA 0.409 4.729 4.320 0.000 0.000 0.266 328 A C 0.161 177.839 177.584 0.156 0.000 1.119 328 A CA -0.149 51.942 52.037 0.090 0.000 0.786 328 A CB -1.022 18.099 19.000 0.203 0.000 1.061 328 A HN 0.422 nan 8.150 nan 0.000 0.503 329 I N 2.092 122.817 120.570 0.259 0.000 2.406 329 I HA 0.539 4.710 4.170 0.000 0.000 0.290 329 I C 0.473 176.831 176.117 0.401 0.000 0.999 329 I CA -0.189 61.272 61.300 0.268 0.000 1.124 329 I CB 2.079 40.116 38.000 0.062 0.000 1.289 329 I HN 0.631 nan 8.210 nan 0.000 0.441 330 A N 4.290 127.352 122.820 0.403 0.000 2.288 330 A HA 0.355 4.675 4.320 0.000 0.000 0.320 330 A C 0.726 178.417 177.584 0.177 0.000 1.217 330 A CA -0.404 51.803 52.037 0.283 0.000 0.840 330 A CB 0.304 19.316 19.000 0.019 0.000 1.179 330 A HN 0.902 nan 8.150 nan 0.000 0.504 331 H N 1.985 121.113 119.070 0.098 0.000 2.357 331 H HA -0.097 4.459 4.556 0.000 0.000 0.301 331 H C 0.952 176.329 175.328 0.082 0.000 1.082 331 H CA 2.153 58.236 56.048 0.058 0.000 1.342 331 H CB 0.166 29.947 29.762 0.032 0.000 1.389 331 H HN 0.956 nan 8.280 nan 0.000 0.511 332 R N -0.775 119.859 120.500 0.223 0.000 4.037 332 R HA -0.231 4.109 4.340 0.000 0.000 0.418 332 R C -0.278 176.155 176.300 0.222 0.000 0.701 332 R CA 1.713 57.934 56.100 0.203 0.000 1.660 332 R CB -1.415 28.973 30.300 0.147 0.000 2.238 332 R HN 0.381 nan 8.270 nan 0.000 0.429 333 D N 0.467 121.042 120.400 0.292 0.000 2.405 333 D HA 0.355 4.995 4.640 0.000 0.000 0.264 333 D C -1.104 175.382 176.300 0.310 0.000 1.240 333 D CA -0.225 53.934 54.000 0.266 0.000 0.893 333 D CB 0.524 41.440 40.800 0.193 0.000 1.198 333 D HN 0.083 nan 8.370 nan 0.000 0.514 334 L N 3.727 125.036 121.223 0.143 0.000 2.275 334 L HA 0.536 4.876 4.340 0.000 0.000 0.288 334 L C 0.051 176.752 176.870 -0.282 0.000 1.046 334 L CA -0.279 54.515 54.840 -0.077 0.000 0.805 334 L CB 0.819 42.837 42.059 -0.069 0.000 1.193 334 L HN 0.327 nan 8.230 nan 0.000 0.426 335 K N -0.049 120.122 120.400 -0.381 0.000 2.548 335 K HA 0.363 4.683 4.320 0.000 0.000 0.282 335 K C 0.413 176.870 176.600 -0.238 0.000 1.006 335 K CA -0.464 55.392 56.287 -0.719 0.000 0.892 335 K CB 1.350 33.307 32.500 -0.906 0.000 1.499 335 K HN 0.315 nan 8.250 nan 0.000 0.433 336 S N 0.340 116.004 115.700 -0.060 0.000 2.399 336 S HA -0.151 4.319 4.470 0.000 0.000 0.231 336 S C 1.366 176.056 174.600 0.151 0.000 1.022 336 S CA 1.002 59.307 58.200 0.175 0.000 0.983 336 S CB -0.410 63.056 63.200 0.444 0.000 0.803 336 S HN 0.634 nan 8.310 nan 0.000 0.480 337 K N 1.260 121.695 120.400 0.058 0.000 2.155 337 K HA 0.113 4.433 4.320 0.000 0.000 0.203 337 K C 1.501 178.122 176.600 0.035 0.000 1.052 337 K CA 1.079 57.381 56.287 0.025 0.000 0.948 337 K CB -0.200 32.228 32.500 -0.121 0.000 0.728 337 K HN 0.293 nan 8.250 nan 0.000 0.448 338 N N 0.523 119.229 118.700 0.010 0.000 2.446 338 N HA 0.045 4.785 4.740 0.000 0.000 0.179 338 N C 0.084 175.620 175.510 0.043 0.000 1.054 338 N CA 0.606 53.686 53.050 0.050 0.000 0.905 338 N CB 0.303 38.832 38.487 0.071 0.000 0.973 338 N HN 0.114 nan 8.380 nan 0.000 0.448 339 I N 1.525 122.105 120.570 0.017 0.000 2.321 339 I HA 0.217 4.387 4.170 0.000 0.000 0.291 339 I C -0.237 175.881 176.117 0.001 0.000 0.998 339 I CA -0.455 60.847 61.300 0.003 0.000 1.227 339 I CB 1.237 39.232 38.000 -0.007 0.000 1.368 339 I HN -0.260 nan 8.210 nan 0.000 0.466 340 L N 6.677 127.880 121.223 -0.033 0.000 2.343 340 L HA 0.563 4.903 4.340 0.000 0.000 0.275 340 L C -0.241 176.499 176.870 -0.217 0.000 1.056 340 L CA -0.835 53.951 54.840 -0.089 0.000 0.804 340 L CB 1.929 43.947 42.059 -0.068 0.000 1.203 340 L HN 0.329 nan 8.230 nan 0.000 0.440 341 V N 3.104 122.856 119.914 -0.270 0.000 2.417 341 V HA 0.355 4.475 4.120 0.000 0.000 0.291 341 V C 0.004 175.847 176.094 -0.417 0.000 1.024 341 V CA -0.623 61.439 62.300 -0.398 0.000 0.861 341 V CB 1.615 33.086 31.823 -0.585 0.000 0.985 341 V HN 0.693 nan 8.190 nan 0.000 0.436 342 K N 3.952 124.099 120.400 -0.421 0.000 2.132 342 K HA 0.274 4.594 4.320 0.000 0.000 0.240 342 K C 1.053 177.570 176.600 -0.139 0.000 1.036 342 K CA -0.226 55.908 56.287 -0.254 0.000 0.888 342 K CB 0.509 32.893 32.500 -0.193 0.000 1.071 342 K HN 0.635 nan 8.250 nan 0.000 0.502 343 K N 1.127 121.554 120.400 0.044 0.000 2.147 343 K HA -0.135 4.185 4.320 0.000 0.000 0.205 343 K C 1.065 177.643 176.600 -0.037 0.000 1.049 343 K CA 1.528 57.874 56.287 0.098 0.000 0.936 343 K CB 0.023 32.587 32.500 0.108 0.000 0.722 343 K HN 0.560 nan 8.250 nan 0.000 0.446 344 N N -0.470 118.178 118.700 -0.087 0.000 2.314 344 N HA 0.001 4.741 4.740 0.000 0.000 0.200 344 N C 0.340 175.746 175.510 -0.174 0.000 1.135 344 N CA 0.868 53.855 53.050 -0.105 0.000 0.835 344 N CB 0.649 39.094 38.487 -0.069 0.000 0.989 344 N HN 0.204 nan 8.380 nan 0.000 0.478 345 G N 0.094 108.721 108.800 -0.288 0.000 2.256 345 G HA2 -0.223 3.737 3.960 0.000 0.000 0.272 345 G HA3 -0.223 3.737 3.960 0.000 0.000 0.272 345 G C -0.493 174.240 174.900 -0.278 0.000 1.076 345 G CA 0.445 45.331 45.100 -0.355 0.000 0.882 345 G HN 0.463 nan 8.290 nan 0.000 0.497 346 T N -0.476 113.922 114.554 -0.260 0.000 2.841 346 T HA 0.550 4.900 4.350 0.000 0.000 0.283 346 T C 0.322 174.887 174.700 -0.225 0.000 1.000 346 T CA -0.451 61.529 62.100 -0.199 0.000 0.977 346 T CB 2.087 70.868 68.868 -0.146 0.000 0.979 346 T HN 0.397 nan 8.240 nan 0.000 0.446 347 C N 2.818 122.016 119.300 -0.171 0.000 2.405 347 C HA 0.724 5.184 4.460 0.000 0.000 0.365 347 C C 0.848 175.770 174.990 -0.113 0.000 1.233 347 C CA -0.857 58.068 59.018 -0.154 0.000 2.230 347 C CB -0.851 26.830 27.740 -0.099 0.000 2.443 347 C HN 1.107 nan 8.230 nan 0.000 0.556 348 C N 3.922 123.152 119.300 -0.118 0.000 2.481 348 C HA 0.619 5.079 4.460 0.000 0.000 0.324 348 C C -0.543 174.446 174.990 -0.002 0.000 1.170 348 C CA -0.921 58.066 59.018 -0.053 0.000 1.361 348 C CB -0.512 27.180 27.740 -0.080 0.000 1.977 348 C HN 0.698 nan 8.230 nan 0.000 0.459 349 I N 3.169 123.764 120.570 0.042 0.000 2.533 349 I HA 0.502 4.672 4.170 0.000 0.000 0.284 349 I C 0.783 176.998 176.117 0.162 0.000 1.109 349 I CA 0.566 61.897 61.300 0.052 0.000 1.412 349 I CB 0.035 38.042 38.000 0.011 0.000 1.396 349 I HN 1.051 nan 8.210 nan 0.000 0.543 350 A N 4.463 127.401 122.820 0.196 0.000 2.435 350 A HA 0.624 4.944 4.320 0.000 0.000 0.296 350 A C -0.292 177.510 177.584 0.363 0.000 1.147 350 A CA -0.578 51.639 52.037 0.299 0.000 0.775 350 A CB 0.849 19.986 19.000 0.229 0.000 1.340 350 A HN 0.795 nan 8.150 nan 0.000 0.427 351 D N -1.307 119.312 120.400 0.364 0.000 3.908 351 D HA -0.114 4.526 4.640 0.000 0.000 0.237 351 D C -0.577 175.808 176.300 0.140 0.000 1.091 351 D CA 0.628 54.810 54.000 0.303 0.000 1.147 351 D CB -1.107 39.855 40.800 0.270 0.000 0.857 351 D HN 0.442 nan 8.370 nan 0.000 0.410 352 L N 2.670 123.917 121.223 0.041 0.000 2.928 352 L HA 0.408 4.749 4.340 0.000 0.000 0.246 352 L C 2.251 179.030 176.870 -0.153 0.000 1.239 352 L CA 0.175 54.883 54.840 -0.220 0.000 1.035 352 L CB 0.409 42.227 42.059 -0.401 0.000 1.360 352 L HN 0.557 nan 8.230 nan 0.000 0.529 353 G N 0.032 108.826 108.800 -0.008 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 1.262 176.152 174.900 -0.017 0.000 1.140 353 G CA 0.464 45.570 45.100 0.010 0.000 0.775 353 G HN 0.344 nan 8.290 nan 0.000 0.545 354 L N 0.623 121.846 121.223 0.000 0.000 2.640 354 L HA 0.433 4.773 4.340 0.000 0.000 0.230 354 L C 1.616 178.448 176.870 -0.063 0.000 1.123 354 L CA -0.380 54.471 54.840 0.018 0.000 0.900 354 L CB 0.255 42.377 42.059 0.105 0.000 1.146 354 L HN 0.174 nan 8.230 nan 0.000 0.484 355 A N 0.276 123.007 122.820 -0.148 0.000 2.406 355 A HA 0.409 4.729 4.320 0.000 0.000 0.243 355 A C -0.343 177.180 177.584 -0.102 0.000 1.082 355 A CA 0.012 51.959 52.037 -0.149 0.000 0.786 355 A CB 0.780 19.651 19.000 -0.215 0.000 1.029 355 A HN -0.034 nan 8.150 nan 0.000 0.495 356 V N 2.718 122.602 119.914 -0.050 0.000 2.531 356 V HA 0.544 4.664 4.120 0.000 0.000 0.301 356 V C -0.117 176.001 176.094 0.041 0.000 1.034 356 V CA -0.776 61.501 62.300 -0.037 0.000 0.865 356 V CB 1.377 33.122 31.823 -0.131 0.000 0.995 356 V HN 0.998 nan 8.190 nan 0.000 0.424 357 R N 3.960 124.417 120.500 -0.071 0.000 2.500 357 R HA 0.585 4.925 4.340 0.000 0.000 0.275 357 R C -1.103 175.040 176.300 -0.262 0.000 1.051 357 R CA -0.579 55.442 56.100 -0.132 0.000 1.088 357 R CB 1.199 31.412 30.300 -0.145 0.000 1.063 357 R HN 0.896 nan 8.270 nan 0.000 0.511 358 H N 0.148 118.897 119.070 -0.535 0.000 3.026 358 H HA 0.202 4.758 4.556 0.000 0.000 0.352 358 H C -1.916 173.154 175.328 -0.429 0.000 1.090 358 H CA -0.752 54.875 56.048 -0.702 0.000 1.268 358 H CB 1.598 30.360 29.762 -1.665 0.000 1.816 358 H HN 0.562 nan 8.280 nan 0.000 0.518 359 D N 2.253 122.122 120.400 -0.884 0.000 2.425 359 D HA 0.198 4.838 4.640 0.000 0.000 0.240 359 D C 0.686 176.545 176.300 -0.734 0.000 1.080 359 D CA -0.044 53.591 54.000 -0.608 0.000 0.836 359 D CB 1.475 42.066 40.800 -0.349 0.000 1.125 359 D HN 0.503 nan 8.370 nan 0.000 0.525 360 S N 2.650 118.077 115.700 -0.455 0.000 2.428 360 S HA -0.111 4.359 4.470 0.000 0.000 0.230 360 S C 2.014 176.521 174.600 -0.156 0.000 1.014 360 S CA 0.593 58.654 58.200 -0.232 0.000 0.957 360 S CB -0.154 63.004 63.200 -0.069 0.000 0.784 360 S HN 0.473 nan 8.310 nan 0.000 0.499 361 A N 1.862 124.587 122.820 -0.157 0.000 2.015 361 A HA 0.018 4.338 4.320 0.000 0.000 0.219 361 A C 2.313 179.836 177.584 -0.102 0.000 1.163 361 A CA 1.803 53.775 52.037 -0.107 0.000 0.646 361 A CB -0.899 18.043 19.000 -0.098 0.000 0.806 361 A HN 0.753 nan 8.150 nan 0.000 0.448 362 T N -4.638 109.834 114.554 -0.136 0.000 2.975 362 T HA 0.289 4.639 4.350 0.000 0.000 0.261 362 T C 0.159 174.796 174.700 -0.104 0.000 0.984 362 T CA 0.571 62.606 62.100 -0.108 0.000 0.911 362 T CB -0.002 68.805 68.868 -0.101 0.000 1.127 362 T HN 0.379 nan 8.240 nan 0.000 0.514 363 D N 1.552 121.859 120.400 -0.154 0.000 2.956 363 D HA -0.127 4.513 4.640 0.000 0.000 0.240 363 D C -0.914 175.363 176.300 -0.038 0.000 1.141 363 D CA 0.926 54.883 54.000 -0.071 0.000 0.820 363 D CB -1.252 39.554 40.800 0.011 0.000 0.988 363 D HN 0.539 nan 8.370 nan 0.000 0.417 364 T N 1.722 116.206 114.554 -0.117 0.000 2.909 364 T HA 0.654 5.004 4.350 0.000 0.000 0.299 364 T C 0.152 174.827 174.700 -0.041 0.000 1.073 364 T CA -0.831 61.234 62.100 -0.058 0.000 0.999 364 T CB 1.431 70.248 68.868 -0.085 0.000 1.098 364 T HN 0.414 nan 8.240 nan 0.000 0.477 365 I N -0.184 120.383 120.570 -0.006 0.000 2.447 365 I HA 0.487 4.657 4.170 0.000 0.000 0.287 365 I C 0.707 176.794 176.117 -0.050 0.000 1.023 365 I CA -1.081 60.199 61.300 -0.033 0.000 1.083 365 I CB 1.818 39.814 38.000 -0.008 0.000 1.245 365 I HN 0.529 nan 8.210 nan 0.000 0.434 366 D N 5.590 125.947 120.400 -0.072 0.000 2.149 366 D HA -0.186 4.454 4.640 0.000 0.000 0.198 366 D C 0.917 177.196 176.300 -0.036 0.000 0.990 366 D CA 1.244 55.212 54.000 -0.054 0.000 0.839 366 D CB -0.351 40.410 40.800 -0.066 0.000 0.948 366 D HN 0.693 nan 8.370 nan 0.000 0.460 367 I N -1.766 118.772 120.570 -0.054 0.000 3.211 367 I HA 0.455 4.625 4.170 0.000 0.000 0.297 367 I C 0.143 176.250 176.117 -0.017 0.000 1.095 367 I CA -1.217 60.059 61.300 -0.040 0.000 1.239 367 I CB 0.554 38.508 38.000 -0.077 0.000 1.455 367 I HN -0.021 nan 8.210 nan 0.000 0.630 368 A N 2.955 125.780 122.820 0.009 0.000 2.444 368 A HA 0.659 4.979 4.320 0.000 0.000 0.332 368 A C -2.422 175.171 177.584 0.014 0.000 1.430 368 A CA -1.366 50.694 52.037 0.038 0.000 0.975 368 A CB -0.769 18.282 19.000 0.086 0.000 1.147 368 A HN 0.637 nan 8.150 nan 0.000 0.524 369 P HA 0.298 nan 4.420 nan 0.000 0.291 369 P C -0.377 176.960 177.300 0.062 0.000 1.340 369 P CA -0.272 62.857 63.100 0.048 0.000 0.799 369 P CB 0.817 32.608 31.700 0.153 0.000 0.917 370 N N 0.651 119.366 118.700 0.025 0.000 2.056 370 N HA -0.029 4.711 4.740 0.000 0.000 0.291 370 N C 0.106 175.683 175.510 0.110 0.000 1.096 370 N CA -0.314 52.789 53.050 0.088 0.000 0.725 370 N CB -0.080 38.492 38.487 0.141 0.000 1.802 370 N HN 0.391 nan 8.380 nan 0.000 0.682 371 H N 0.232 119.351 119.070 0.081 0.000 2.670 371 H HA 0.523 5.079 4.556 0.000 0.000 0.361 371 H C -0.525 174.858 175.328 0.091 0.000 1.169 371 H CA -0.966 55.127 56.048 0.074 0.000 1.198 371 H CB 1.362 31.164 29.762 0.067 0.000 1.700 371 H HN 0.243 nan 8.280 nan 0.000 0.542 372 R N 0.955 121.559 120.500 0.172 0.000 2.438 372 R HA 0.461 4.801 4.340 0.000 0.000 0.287 372 R C -0.403 176.008 176.300 0.185 0.000 1.077 372 R CA -0.625 55.550 56.100 0.125 0.000 1.034 372 R CB 0.736 31.094 30.300 0.096 0.000 0.993 372 R HN 0.445 nan 8.270 nan 0.000 0.459 373 V N -0.957 119.046 119.914 0.148 0.000 2.876 373 V HA 0.910 5.030 4.120 0.000 0.000 0.312 373 V C 0.366 176.555 176.094 0.158 0.000 1.085 373 V CA 0.026 62.431 62.300 0.175 0.000 0.945 373 V CB 1.149 33.070 31.823 0.164 0.000 1.017 373 V HN 1.259 nan 8.190 nan 0.000 0.428 374 G N 2.220 111.115 108.800 0.160 0.000 2.610 374 G HA2 0.015 3.975 3.960 0.000 0.000 0.304 374 G HA3 0.015 3.975 3.960 0.000 0.000 0.304 374 G C -0.287 174.690 174.900 0.129 0.000 1.309 374 G CA -0.360 44.827 45.100 0.147 0.000 0.906 374 G HN 1.471 nan 8.290 nan 0.000 0.521 375 T N 0.983 115.622 114.554 0.142 0.000 2.870 375 T HA 0.374 4.724 4.350 0.000 0.000 0.300 375 T C 1.623 176.426 174.700 0.172 0.000 0.989 375 T CA 0.530 62.723 62.100 0.156 0.000 1.139 375 T CB 1.383 70.374 68.868 0.204 0.000 0.920 375 T HN 0.661 nan 8.240 nan 0.000 0.537 376 K N 1.926 122.395 120.400 0.114 0.000 2.147 376 K HA -0.053 4.267 4.320 0.000 0.000 0.205 376 K C 2.365 178.999 176.600 0.056 0.000 1.049 376 K CA 0.940 57.270 56.287 0.071 0.000 0.936 376 K CB 0.007 32.525 32.500 0.031 0.000 0.722 376 K HN 0.369 nan 8.250 nan 0.000 0.446 377 R N -0.610 119.938 120.500 0.079 0.000 2.120 377 R HA -0.100 4.240 4.340 0.000 0.000 0.234 377 R C 0.967 177.221 176.300 -0.076 0.000 1.123 377 R CA 1.408 57.501 56.100 -0.012 0.000 0.975 377 R CB 0.038 30.335 30.300 -0.005 0.000 0.866 377 R HN 0.272 nan 8.270 nan 0.000 0.446 378 Y N -0.779 119.595 120.300 0.122 0.000 2.485 378 Y HA 0.232 4.782 4.550 0.000 0.000 0.260 378 Y C 0.408 176.438 175.900 0.218 0.000 1.173 378 Y CA -0.299 57.898 58.100 0.162 0.000 1.252 378 Y CB 0.333 38.879 38.460 0.143 0.000 1.123 378 Y HN -0.069 nan 8.280 nan 0.000 0.524 379 M N 0.847 120.605 119.600 0.264 0.000 2.239 379 M HA 0.262 4.743 4.480 0.000 0.000 0.348 379 M C 0.568 176.969 176.300 0.169 0.000 1.239 379 M CA -0.246 55.168 55.300 0.190 0.000 1.114 379 M CB 0.598 33.252 32.600 0.089 0.000 1.641 379 M HN 0.225 nan 8.290 nan 0.000 0.453 380 A N 5.825 128.680 122.820 0.059 0.000 2.407 380 A HA 0.322 4.642 4.320 0.000 0.000 0.248 380 A C -1.553 175.842 177.584 -0.315 0.000 1.082 380 A CA -1.298 50.577 52.037 -0.271 0.000 0.785 380 A CB -0.336 18.559 19.000 -0.174 0.000 1.020 380 A HN 0.663 nan 8.150 nan 0.000 0.489 381 P HA -0.178 nan 4.420 nan 0.000 0.216 381 P C 0.646 177.828 177.300 -0.197 0.000 1.150 381 P CA 1.538 64.468 63.100 -0.284 0.000 0.837 381 P CB 0.139 31.669 31.700 -0.284 0.000 0.786 382 E N -0.102 119.979 120.200 -0.199 0.000 2.110 382 E HA -0.106 4.244 4.350 0.000 0.000 0.193 382 E C 2.114 178.629 176.600 -0.142 0.000 0.988 382 E CA 1.032 57.335 56.400 -0.161 0.000 0.804 382 E CB -1.010 28.586 29.700 -0.174 0.000 0.745 382 E HN 0.098 nan 8.360 nan 0.000 0.458 383 V N 0.742 120.574 119.914 -0.136 0.000 2.379 383 V HA -0.199 3.921 4.120 0.000 0.000 0.245 383 V C 2.193 178.246 176.094 -0.069 0.000 1.044 383 V CA 1.322 63.566 62.300 -0.094 0.000 1.036 383 V CB -0.469 31.318 31.823 -0.059 0.000 0.664 383 V HN 0.202 nan 8.190 nan 0.000 0.453 384 L N 1.170 122.343 121.223 -0.082 0.000 2.046 384 L HA -0.179 4.161 4.340 0.000 0.000 0.208 384 L C 1.977 178.806 176.870 -0.069 0.000 1.077 384 L CA 2.141 56.937 54.840 -0.073 0.000 0.747 384 L CB -0.592 41.407 42.059 -0.100 0.000 0.896 384 L HN 0.619 nan 8.230 nan 0.000 0.432 385 D N -2.958 117.394 120.400 -0.081 0.000 2.358 385 D HA -0.059 4.581 4.640 0.000 0.000 0.224 385 D C 0.367 176.631 176.300 -0.060 0.000 1.123 385 D CA -0.171 53.788 54.000 -0.069 0.000 0.833 385 D CB -0.026 40.729 40.800 -0.075 0.000 0.946 385 D HN 0.102 nan 8.370 nan 0.000 0.505 386 D N -0.384 119.981 120.400 -0.058 0.000 3.039 386 D HA -0.225 4.415 4.640 0.000 0.000 0.222 386 D C 0.901 177.163 176.300 -0.063 0.000 1.179 386 D CA 1.211 55.180 54.000 -0.051 0.000 0.880 386 D CB -1.121 39.661 40.800 -0.029 0.000 1.115 386 D HN 0.526 nan 8.370 nan 0.000 0.416 387 S N -0.446 115.206 115.700 -0.080 0.000 2.527 387 S HA 0.017 4.487 4.470 0.000 0.000 0.222 387 S C 0.973 175.506 174.600 -0.110 0.000 0.985 387 S CA -0.281 57.867 58.200 -0.086 0.000 0.921 387 S CB 0.434 63.581 63.200 -0.088 0.000 0.772 387 S HN 0.420 nan 8.310 nan 0.000 0.529 388 I N 3.387 123.877 120.570 -0.134 0.000 2.668 388 I HA 0.033 4.203 4.170 0.000 0.000 0.285 388 I C 0.309 176.323 176.117 -0.171 0.000 1.168 388 I CA 0.048 61.235 61.300 -0.189 0.000 1.424 388 I CB 0.372 38.223 38.000 -0.248 0.000 1.377 388 I HN 0.219 nan 8.210 nan 0.000 0.560 389 N N 7.788 126.379 118.700 -0.182 0.000 2.439 389 N HA 0.105 4.846 4.740 0.000 0.000 0.243 389 N C 0.607 176.061 175.510 -0.094 0.000 1.088 389 N CA -0.270 52.717 53.050 -0.105 0.000 0.940 389 N CB 0.805 39.234 38.487 -0.096 0.000 1.180 389 N HN 0.755 nan 8.380 nan 0.000 0.505 390 M N 2.154 121.733 119.600 -0.035 0.000 2.557 390 M HA -0.102 4.378 4.480 0.000 0.000 0.259 390 M C 2.055 178.531 176.300 0.294 0.000 1.086 390 M CA 0.901 56.270 55.300 0.114 0.000 1.096 390 M CB 0.092 32.797 32.600 0.174 0.000 1.424 390 M HN 0.467 nan 8.290 nan 0.000 0.488 391 K N -0.161 120.352 120.400 0.189 0.000 2.103 391 K HA -0.076 4.244 4.320 0.000 0.000 0.204 391 K C 0.520 177.244 176.600 0.207 0.000 1.052 391 K CA 0.729 57.124 56.287 0.179 0.000 0.945 391 K CB 0.108 32.687 32.500 0.131 0.000 0.722 391 K HN 0.284 nan 8.250 nan 0.000 0.443 392 H N -0.185 118.944 119.070 0.099 0.000 2.722 392 H HA -0.056 4.500 4.556 0.000 0.000 0.328 392 H C 0.409 175.843 175.328 0.177 0.000 1.067 392 H CA 0.229 56.323 56.048 0.077 0.000 1.447 392 H CB 0.818 30.573 29.762 -0.012 0.000 1.469 392 H HN 0.145 nan 8.280 nan 0.000 0.544 393 F N 3.259 123.206 119.950 -0.004 0.000 2.416 393 F HA -0.047 4.480 4.527 0.000 0.000 0.296 393 F C 1.973 177.809 175.800 0.060 0.000 1.099 393 F CA 0.474 58.473 58.000 -0.001 0.000 1.427 393 F CB 0.328 38.967 39.000 -0.602 0.000 1.079 393 F HN 0.525 nan 8.300 nan 0.000 0.536 394 E N 0.269 120.465 120.200 -0.007 0.000 2.153 394 E HA -0.185 4.165 4.350 0.000 0.000 0.194 394 E C 2.431 178.943 176.600 -0.146 0.000 0.988 394 E CA 1.348 57.700 56.400 -0.079 0.000 0.811 394 E CB -0.572 29.172 29.700 0.072 0.000 0.746 394 E HN 0.533 nan 8.360 nan 0.000 0.466 395 S N 0.069 115.690 115.700 -0.132 0.000 2.382 395 S HA -0.119 4.351 4.470 0.000 0.000 0.228 395 S C 1.992 176.382 174.600 -0.351 0.000 1.027 395 S CA 0.767 58.808 58.200 -0.265 0.000 0.991 395 S CB -0.662 62.328 63.200 -0.351 0.000 0.823 395 S HN 0.156 nan 8.310 nan 0.000 0.469 396 F N 1.969 121.750 119.950 -0.283 0.000 2.206 396 F HA 0.213 4.740 4.527 0.000 0.000 0.298 396 F C 2.633 178.245 175.800 -0.314 0.000 1.090 396 F CA 0.797 58.618 58.000 -0.299 0.000 1.323 396 F CB -0.212 38.543 39.000 -0.407 0.000 1.028 396 F HN 0.103 nan 8.300 nan 0.000 0.492 397 K N 0.272 120.465 120.400 -0.344 0.000 2.025 397 K HA -0.132 4.188 4.320 0.000 0.000 0.207 397 K C 2.126 178.626 176.600 -0.166 0.000 1.049 397 K CA 1.346 57.354 56.287 -0.464 0.000 0.933 397 K CB -0.202 31.858 32.500 -0.732 0.000 0.714 397 K HN 0.163 nan 8.250 nan 0.000 0.438 398 R N 0.241 120.664 120.500 -0.128 0.000 2.148 398 R HA -0.042 4.299 4.340 0.000 0.000 0.227 398 R C 2.212 178.534 176.300 0.037 0.000 1.103 398 R CA 1.034 57.115 56.100 -0.032 0.000 0.983 398 R CB -0.183 30.086 30.300 -0.051 0.000 0.874 398 R HN 0.180 nan 8.270 nan 0.000 0.451 399 A N 1.066 123.895 122.820 0.016 0.000 1.969 399 A HA -0.149 4.171 4.320 0.000 0.000 0.218 399 A C 1.443 179.138 177.584 0.186 0.000 1.169 399 A CA 1.430 53.514 52.037 0.078 0.000 0.635 399 A CB -0.164 18.847 19.000 0.019 0.000 0.810 399 A HN 0.148 nan 8.150 nan 0.000 0.445 400 D N 0.057 120.562 120.400 0.175 0.000 2.183 400 D HA -0.086 4.554 4.640 0.000 0.000 0.203 400 D C 1.855 178.251 176.300 0.159 0.000 0.969 400 D CA 0.781 54.898 54.000 0.195 0.000 0.842 400 D CB -0.124 40.821 40.800 0.242 0.000 0.957 400 D HN 0.327 nan 8.370 nan 0.000 0.484 401 I N 0.513 121.174 120.570 0.152 0.000 2.226 401 I HA -0.260 3.911 4.170 0.000 0.000 0.245 401 I C 2.384 178.565 176.117 0.107 0.000 1.100 401 I CA 0.958 62.309 61.300 0.085 0.000 1.374 401 I CB -1.276 36.770 38.000 0.076 0.000 1.057 401 I HN 0.069 nan 8.210 nan 0.000 0.413 402 Y N 2.089 122.448 120.300 0.097 0.000 2.181 402 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 402 Y C 2.595 178.655 175.900 0.266 0.000 1.146 402 Y CA 1.940 60.159 58.100 0.199 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 0.366 123.332 122.820 0.243 0.000 1.969 403 A HA -0.167 4.153 4.320 0.000 0.000 0.218 403 A C 2.377 180.074 177.584 0.189 0.000 1.169 403 A CA 1.582 53.766 52.037 0.246 0.000 0.635 403 A CB -0.742 18.426 19.000 0.280 0.000 0.810 403 A HN 0.622 nan 8.150 nan 0.000 0.445 404 M N -0.423 119.219 119.600 0.070 0.000 2.254 404 M HA -0.078 4.402 4.480 0.000 0.000 0.265 404 M C 2.045 178.286 176.300 -0.098 0.000 1.066 404 M CA 1.440 56.716 55.300 -0.040 0.000 1.123 404 M CB -0.446 32.042 32.600 -0.187 0.000 1.388 404 M HN 0.476 nan 8.290 nan 0.000 0.425 405 G N 0.335 109.076 108.800 -0.098 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 1.391 176.471 174.900 0.300 0.000 1.140 405 G CA 0.373 45.403 45.100 -0.117 0.000 0.775 405 G HN 0.432 nan 8.290 nan 0.000 0.545 406 L N 0.226 121.702 121.223 0.421 0.000 2.156 406 L HA -0.013 4.327 4.340 0.000 0.000 0.208 406 L C 2.878 180.101 176.870 0.588 0.000 1.095 406 L CA 0.223 55.334 54.840 0.451 0.000 0.770 406 L CB -0.310 41.833 42.059 0.140 0.000 0.914 406 L HN 0.062 nan 8.230 nan 0.000 0.439 407 V N -0.877 119.360 119.914 0.540 0.000 2.379 407 V HA -0.245 3.875 4.120 0.000 0.000 0.245 407 V C 2.189 178.612 176.094 0.548 0.000 1.044 407 V CA 1.712 64.325 62.300 0.521 0.000 1.036 407 V CB -0.515 31.531 31.823 0.372 0.000 0.664 407 V HN 0.293 nan 8.190 nan 0.000 0.453 408 F N -1.264 118.839 119.950 0.254 0.000 2.269 408 F HA -0.218 4.310 4.527 0.000 0.000 0.301 408 F C 2.184 178.158 175.800 0.290 0.000 1.082 408 F CA 1.544 59.657 58.000 0.188 0.000 1.360 408 F CB -0.177 38.876 39.000 0.089 0.000 1.041 408 F HN 0.320 nan 8.300 nan 0.000 0.512 409 W N 2.111 123.657 121.300 0.411 0.000 2.381 409 W HA -0.188 4.472 4.660 0.000 0.000 0.301 409 W C 2.425 179.194 176.519 0.417 0.000 1.205 409 W CA 1.949 59.566 57.345 0.452 0.000 1.285 409 W CB -0.324 29.430 29.460 0.490 0.000 1.133 409 W HN 0.140 nan 8.180 nan 0.000 0.521 410 E N -0.210 120.179 120.200 0.315 0.000 2.216 410 E HA -0.164 4.186 4.350 0.000 0.000 0.192 410 E C 2.043 178.698 176.600 0.091 0.000 0.988 410 E CA 1.383 57.823 56.400 0.067 0.000 0.834 410 E CB -0.789 29.116 29.700 0.342 0.000 0.772 410 E HN 0.399 nan 8.360 nan 0.000 0.479 411 I N 2.086 122.715 120.570 0.098 0.000 2.163 411 I HA -0.202 3.968 4.170 0.000 0.000 0.240 411 I C 2.688 178.721 176.117 -0.141 0.000 1.081 411 I CA 1.340 62.629 61.300 -0.019 0.000 1.353 411 I CB -0.282 37.672 38.000 -0.077 0.000 1.054 411 I HN 0.160 nan 8.210 nan 0.000 0.407 412 A N 0.238 122.929 122.820 -0.215 0.000 2.066 412 A HA -0.163 4.157 4.320 0.000 0.000 0.218 412 A C 2.357 179.589 177.584 -0.588 0.000 1.157 412 A CA 1.146 52.893 52.037 -0.483 0.000 0.670 412 A CB -0.572 18.025 19.000 -0.673 0.000 0.804 412 A HN 0.308 nan 8.150 nan 0.000 0.453 413 R N -0.835 119.511 120.500 -0.256 0.000 2.115 413 R HA 0.023 4.363 4.340 0.000 0.000 0.226 413 R C 1.768 178.018 176.300 -0.083 0.000 1.100 413 R CA 0.801 56.854 56.100 -0.078 0.000 0.980 413 R CB -0.052 30.117 30.300 -0.218 0.000 0.875 413 R HN 0.212 nan 8.270 nan 0.000 0.445 414 R N -0.437 120.006 120.500 -0.095 0.000 2.310 414 R HA 0.051 4.392 4.340 0.000 0.000 0.202 414 R C -0.169 176.052 176.300 -0.132 0.000 0.933 414 R CA 0.006 56.061 56.100 -0.075 0.000 1.054 414 R CB -0.426 29.828 30.300 -0.075 0.000 0.985 414 R HN 0.168 nan 8.270 nan 0.000 0.489 415 C N 1.762 120.953 119.300 -0.182 0.000 2.555 415 C HA 0.263 4.723 4.460 0.000 0.000 0.385 415 C C 0.783 175.688 174.990 -0.142 0.000 1.296 415 C CA -0.171 58.728 59.018 -0.198 0.000 1.757 415 C CB -0.386 27.187 27.740 -0.278 0.000 2.445 415 C HN 0.263 nan 8.230 nan 0.000 0.571 416 S N 4.963 120.595 115.700 -0.114 0.000 2.429 416 S HA 0.691 5.161 4.470 0.000 0.000 0.302 416 S C -0.493 174.078 174.600 -0.048 0.000 1.115 416 S CA -0.590 57.588 58.200 -0.037 0.000 1.095 416 S CB 0.190 63.358 63.200 -0.053 0.000 0.987 416 S HN 0.639 nan 8.310 nan 0.000 0.474 417 I N 4.470 125.022 120.570 -0.029 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 -0.010 0.000 1.143 417 I CA -0.241 61.038 61.300 -0.035 0.000 1.163 417 I CB 0.920 38.888 38.000 -0.053 0.000 1.461 417 I HN 0.871 nan 8.210 nan 0.000 0.530 418 G N 2.640 111.439 108.800 -0.002 0.000 2.303 418 G HA2 0.103 4.063 3.960 0.000 0.000 0.260 418 G HA3 0.103 4.063 3.960 0.000 0.000 0.260 418 G C 0.876 175.791 174.900 0.025 0.000 1.106 418 G CA 0.039 45.142 45.100 0.006 0.000 0.900 418 G HN 1.327 nan 8.290 nan 0.000 0.495 419 G N -1.037 107.799 108.800 0.060 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 0.736 175.705 174.900 0.115 0.000 1.053 419 G CA 0.526 45.687 45.100 0.102 0.000 0.625 419 G HN 2.231 nan 8.290 nan 0.000 0.511 420 I N 1.693 122.294 120.570 0.053 0.000 2.483 420 I HA 0.612 4.782 4.170 0.000 0.000 0.291 420 I C 0.356 176.507 176.117 0.056 0.000 1.112 420 I CA -0.297 61.003 61.300 -0.001 0.000 1.350 420 I CB -0.115 37.885 38.000 -0.000 0.000 1.419 420 I HN 0.498 nan 8.210 nan 0.000 0.523 421 H N 2.709 121.764 119.070 -0.025 0.000 3.046 421 H HA 0.631 5.187 4.556 0.000 0.000 0.361 421 H C -1.445 173.874 175.328 -0.015 0.000 1.235 421 H CA -1.034 54.993 56.048 -0.036 0.000 1.146 421 H CB 0.999 30.724 29.762 -0.061 0.000 1.859 421 H HN 0.540 nan 8.280 nan 0.000 0.548 422 E N 1.089 121.337 120.200 0.080 0.000 2.250 422 E HA 0.231 4.581 4.350 0.000 0.000 0.269 422 E C -0.968 175.661 176.600 0.049 0.000 1.018 422 E CA -0.693 55.724 56.400 0.028 0.000 0.873 422 E CB 1.033 30.758 29.700 0.041 0.000 1.134 422 E HN 0.488 nan 8.360 nan 0.000 0.403 423 D N 0.828 121.228 120.400 0.001 0.000 2.424 423 D HA -0.018 4.622 4.640 0.000 0.000 0.244 423 D C -0.886 175.386 176.300 -0.045 0.000 1.134 423 D CA -0.005 53.993 54.000 -0.003 0.000 0.881 423 D CB 0.221 41.002 40.800 -0.032 0.000 1.191 423 D HN 0.306 nan 8.370 nan 0.000 0.445 424 Y N 2.903 123.122 120.300 -0.136 0.000 2.569 424 Y HA 0.109 4.659 4.550 0.000 0.000 0.332 424 Y C -0.416 175.372 175.900 -0.186 0.000 1.120 424 Y CA 0.494 58.495 58.100 -0.166 0.000 1.416 424 Y CB 0.158 38.517 38.460 -0.167 0.000 1.210 424 Y HN 0.213 nan 8.280 nan 0.000 0.528 425 Q N 5.776 125.108 119.800 -0.781 0.000 2.379 425 Q HA 0.368 4.708 4.340 0.000 0.000 0.278 425 Q C -1.085 174.641 176.000 -0.458 0.000 1.068 425 Q CA -0.988 54.397 55.803 -0.696 0.000 0.816 425 Q CB 2.622 30.696 28.738 -1.107 0.000 1.387 425 Q HN 0.796 nan 8.270 nan 0.000 0.413 426 L N 2.512 123.641 121.223 -0.158 0.000 2.464 426 L HA 0.282 4.622 4.340 0.000 0.000 0.264 426 L C -2.000 175.002 176.870 0.220 0.000 1.199 426 L CA -1.467 53.445 54.840 0.119 0.000 0.818 426 L CB 0.095 42.267 42.059 0.187 0.000 1.102 426 L HN 0.273 nan 8.230 nan 0.000 0.473 427 P HA -0.001 nan 4.420 nan 0.000 0.268 427 P C -1.073 176.074 177.300 -0.255 0.000 1.205 427 P CA 0.177 63.005 63.100 -0.453 0.000 0.771 427 P CB 0.083 31.412 31.700 -0.619 0.000 0.858 428 Y N -0.165 119.925 120.300 -0.349 0.000 3.689 428 Y HA -0.286 4.264 4.550 0.000 0.000 0.221 428 Y C 1.307 177.124 175.900 -0.139 0.000 1.247 428 Y CA 0.486 58.417 58.100 -0.282 0.000 1.671 428 Y CB -3.087 35.203 38.460 -0.283 0.000 1.521 428 Y HN 0.499 nan 8.280 nan 0.000 0.632 429 Y N -0.346 119.934 120.300 -0.033 0.000 2.293 429 Y HA -0.077 4.473 4.550 0.000 0.000 0.291 429 Y C 1.783 177.692 175.900 0.014 0.000 1.137 429 Y CA 1.347 59.456 58.100 0.014 0.000 1.202 429 Y CB -0.254 38.230 38.460 0.040 0.000 0.990 429 Y HN 0.275 nan 8.280 nan 0.000 0.537 430 D N 0.194 120.164 120.400 -0.716 0.000 2.348 430 D HA -0.017 4.623 4.640 0.000 0.000 0.211 430 D C 1.319 177.472 176.300 -0.245 0.000 0.998 430 D CA 0.604 54.298 54.000 -0.510 0.000 0.873 430 D CB -0.433 39.944 40.800 -0.704 0.000 0.925 430 D HN 0.537 nan 8.370 nan 0.000 0.524 431 L N -0.562 120.555 121.223 -0.176 0.000 2.672 431 L HA 0.331 4.671 4.340 0.000 0.000 0.236 431 L C 0.143 176.974 176.870 -0.064 0.000 1.092 431 L CA -0.114 54.672 54.840 -0.090 0.000 0.887 431 L CB 1.236 43.275 42.059 -0.034 0.000 1.168 431 L HN -0.132 nan 8.230 nan 0.000 0.502 432 V N 0.483 120.374 119.914 -0.038 0.000 2.888 432 V HA 0.472 4.592 4.120 0.000 0.000 0.309 432 V C -2.246 173.853 176.094 0.008 0.000 1.114 432 V CA -1.347 60.936 62.300 -0.028 0.000 0.940 432 V CB 3.141 34.931 31.823 -0.056 0.000 1.021 432 V HN -0.111 nan 8.190 nan 0.000 0.426 433 P HA 0.390 nan 4.420 nan 0.000 0.297 433 P C -0.577 176.748 177.300 0.043 0.000 1.307 433 P CA -0.475 62.644 63.100 0.032 0.000 0.773 433 P CB 0.617 32.329 31.700 0.020 0.000 1.265 434 S N -0.517 115.215 115.700 0.054 0.000 2.537 434 S HA 0.077 4.547 4.470 0.000 0.000 0.286 434 S C 0.015 174.639 174.600 0.039 0.000 1.299 434 S CA 0.521 58.755 58.200 0.057 0.000 1.067 434 S CB -1.182 62.056 63.200 0.064 0.000 0.864 434 S HN 0.729 nan 8.310 nan 0.000 0.494 435 D N 1.564 121.987 120.400 0.038 0.000 3.357 435 D HA -0.105 4.536 4.640 0.000 0.000 0.238 435 D C -2.446 173.865 176.300 0.018 0.000 1.126 435 D CA -0.033 53.983 54.000 0.027 0.000 0.984 435 D CB -0.261 40.552 40.800 0.022 0.000 0.925 435 D HN 0.276 nan 8.370 nan 0.000 0.414 436 P HA 0.323 nan 4.420 nan 0.000 0.282 436 P C -0.381 176.916 177.300 -0.005 0.000 1.259 436 P CA -0.704 62.395 63.100 -0.003 0.000 0.826 436 P CB 1.501 33.189 31.700 -0.019 0.000 1.064 437 S N -0.114 115.578 115.700 -0.013 0.000 2.669 437 S HA 0.209 4.679 4.470 0.000 0.000 0.270 437 S C 1.358 175.944 174.600 -0.022 0.000 1.225 437 S CA -0.652 57.541 58.200 -0.012 0.000 0.991 437 S CB 0.196 63.389 63.200 -0.012 0.000 0.987 437 S HN 0.175 nan 8.310 nan 0.000 0.552 438 V N 0.835 120.739 119.914 -0.015 0.000 2.343 438 V HA -0.133 3.988 4.120 0.000 0.000 0.247 438 V C 2.732 178.802 176.094 -0.040 0.000 1.051 438 V CA 2.198 64.484 62.300 -0.022 0.000 1.036 438 V CB -1.226 30.593 31.823 -0.007 0.000 0.654 438 V HN 1.007 nan 8.190 nan 0.000 0.451 439 E N -0.032 120.147 120.200 -0.035 0.000 2.106 439 E HA -0.226 4.124 4.350 0.000 0.000 0.192 439 E C 2.264 178.830 176.600 -0.056 0.000 0.984 439 E CA 1.264 57.639 56.400 -0.042 0.000 0.806 439 E CB 0.007 29.688 29.700 -0.031 0.000 0.750 439 E HN 0.688 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 -0.154 4.196 4.350 0.000 0.000 0.191 440 E C 2.008 178.545 176.600 -0.106 0.000 0.985 440 E CA 0.807 57.165 56.400 -0.069 0.000 0.801 440 E CB 0.057 29.724 29.700 -0.055 0.000 0.750 440 E HN 0.261 nan 8.360 nan 0.000 0.452 441 M N 0.062 119.591 119.600 -0.118 0.000 2.319 441 M HA -0.069 4.411 4.480 0.000 0.000 0.265 441 M C 2.122 178.305 176.300 -0.194 0.000 1.068 441 M CA 1.088 56.278 55.300 -0.184 0.000 1.118 441 M CB -0.514 31.989 32.600 -0.162 0.000 1.395 441 M HN 0.010 nan 8.290 nan 0.000 0.435 442 R N 0.432 120.851 120.500 -0.135 0.000 2.115 442 R HA -0.114 4.226 4.340 0.000 0.000 0.230 442 R C 1.942 178.170 176.300 -0.121 0.000 1.111 442 R CA 1.192 57.219 56.100 -0.122 0.000 0.976 442 R CB 0.139 30.387 30.300 -0.086 0.000 0.870 442 R HN 0.287 nan 8.270 nan 0.000 0.445 443 K N -0.498 119.834 120.400 -0.112 0.000 2.211 443 K HA -0.056 4.264 4.320 0.000 0.000 0.203 443 K C 1.821 178.351 176.600 -0.117 0.000 1.050 443 K CA 1.099 57.327 56.287 -0.099 0.000 0.945 443 K CB 0.274 32.725 32.500 -0.082 0.000 0.732 443 K HN 0.052 nan 8.250 nan 0.000 0.451 444 V N 0.038 119.853 119.914 -0.165 0.000 2.374 444 V HA -0.126 3.994 4.120 0.000 0.000 0.241 444 V C 2.074 178.043 176.094 -0.208 0.000 1.034 444 V CA 1.026 63.211 62.300 -0.192 0.000 1.037 444 V CB 0.041 31.706 31.823 -0.262 0.000 0.682 444 V HN -0.006 nan 8.190 nan 0.000 0.463 445 V N -0.768 118.981 119.914 -0.276 0.000 2.346 445 V HA -0.165 3.955 4.120 0.000 0.000 0.244 445 V C 2.399 178.402 176.094 -0.152 0.000 1.037 445 V CA 1.998 64.156 62.300 -0.236 0.000 1.029 445 V CB -0.603 31.039 31.823 -0.301 0.000 0.663 445 V HN 0.593 nan 8.190 nan 0.000 0.454 446 C N -0.338 118.877 119.300 -0.142 0.000 2.564 446 C HA 0.034 4.494 4.460 0.000 0.000 0.281 446 C C 2.678 177.618 174.990 -0.084 0.000 1.314 446 C CA 0.222 59.175 59.018 -0.109 0.000 1.706 446 C CB -0.578 27.098 27.740 -0.106 0.000 2.109 446 C HN 0.570 nan 8.230 nan 0.000 0.502 447 E N 0.854 121.005 120.200 -0.082 0.000 2.015 447 E HA -0.201 4.149 4.350 0.000 0.000 0.191 447 E C 2.145 178.710 176.600 -0.058 0.000 0.991 447 E CA 1.140 57.501 56.400 -0.065 0.000 0.802 447 E CB -0.221 29.441 29.700 -0.063 0.000 0.759 447 E HN 0.635 nan 8.360 nan 0.000 0.447 448 Q N 0.077 119.838 119.800 -0.065 0.000 2.389 448 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 448 Q C 0.016 175.988 176.000 -0.047 0.000 0.944 448 Q CA 0.175 55.946 55.803 -0.054 0.000 0.908 448 Q CB 0.300 29.002 28.738 -0.059 0.000 1.002 448 Q HN 0.043 nan 8.270 nan 0.000 0.493 449 K N 0.007 120.376 120.400 -0.053 0.000 3.069 449 K HA -0.181 4.139 4.320 0.000 0.000 0.267 449 K C -0.981 175.603 176.600 -0.026 0.000 1.082 449 K CA 0.288 56.553 56.287 -0.036 0.000 0.782 449 K CB -1.699 30.791 32.500 -0.016 0.000 1.230 449 K HN 0.179 nan 8.250 nan 0.000 0.488 450 L N 0.494 121.694 121.223 -0.038 0.000 2.349 450 L HA 0.340 4.680 4.340 0.000 0.000 0.275 450 L C 0.650 177.533 176.870 0.022 0.000 1.115 450 L CA -0.232 54.595 54.840 -0.023 0.000 0.820 450 L CB 0.911 42.954 42.059 -0.027 0.000 1.135 450 L HN 0.069 nan 8.230 nan 0.000 0.445 451 R N 2.476 122.917 120.500 -0.100 0.000 2.854 451 R HA 0.526 4.866 4.340 0.000 0.000 0.271 451 R C -2.522 173.349 176.300 -0.715 0.000 0.994 451 R CA -1.817 54.049 56.100 -0.389 0.000 0.945 451 R CB 1.112 31.203 30.300 -0.349 0.000 1.194 451 R HN 0.250 nan 8.270 nan 0.000 0.476 452 P HA 0.031 nan 4.420 nan 0.000 0.265 452 P C -0.911 176.066 177.300 -0.539 0.000 1.193 452 P CA -0.134 62.202 63.100 -1.275 0.000 0.765 452 P CB 0.391 30.792 31.700 -2.165 0.000 0.823 453 N N 2.499 121.063 118.700 -0.227 0.000 2.483 453 N HA 0.083 4.823 4.740 0.000 0.000 0.264 453 N C -0.665 174.902 175.510 0.095 0.000 1.197 453 N CA 0.190 53.229 53.050 -0.018 0.000 0.927 453 N CB -0.156 38.331 38.487 0.000 0.000 1.065 453 N HN 0.254 nan 8.380 nan 0.000 0.461 454 I N 5.183 125.708 120.570 -0.074 0.000 2.306 454 I HA 0.306 4.476 4.170 0.000 0.000 0.288 454 I C -1.861 173.985 176.117 -0.452 0.000 1.036 454 I CA -1.958 59.108 61.300 -0.389 0.000 1.221 454 I CB 1.148 38.992 38.000 -0.259 0.000 1.385 454 I HN 0.458 nan 8.210 nan 0.000 0.472 455 P HA 0.148 nan 4.420 nan 0.000 0.270 455 P C 0.134 177.333 177.300 -0.168 0.000 1.223 455 P CA -0.234 62.680 63.100 -0.309 0.000 0.785 455 P CB 0.607 32.209 31.700 -0.162 0.000 0.923 456 N N 0.982 119.673 118.700 -0.014 0.000 2.309 456 N HA -0.138 4.602 4.740 0.000 0.000 0.182 456 N C 1.517 177.102 175.510 0.126 0.000 1.018 456 N CA 0.900 53.979 53.050 0.048 0.000 0.876 456 N CB -0.557 37.952 38.487 0.036 0.000 0.972 456 N HN 0.506 nan 8.380 nan 0.000 0.434 457 R N -0.723 119.893 120.500 0.192 0.000 2.237 457 R HA -0.032 4.308 4.340 0.000 0.000 0.219 457 R C 0.928 177.402 176.300 0.290 0.000 1.080 457 R CA 0.748 56.978 56.100 0.217 0.000 0.995 457 R CB -0.666 29.749 30.300 0.192 0.000 0.875 457 R HN 0.161 nan 8.270 nan 0.000 0.462 458 W N 1.409 122.716 121.300 0.011 0.000 2.595 458 W HA 0.064 4.724 4.660 0.000 0.000 0.257 458 W C 1.565 178.089 176.519 0.009 0.000 1.267 458 W CA 0.259 57.609 57.345 0.008 0.000 1.300 458 W CB -0.158 29.313 29.460 0.019 0.000 1.120 458 W HN 0.158 nan 8.180 nan 0.000 0.618 459 Q N -0.053 119.879 119.800 0.220 0.000 2.444 459 Q HA -0.029 4.311 4.340 0.000 0.000 0.206 459 Q C 2.091 178.140 176.000 0.082 0.000 0.948 459 Q CA 1.182 57.062 55.803 0.129 0.000 0.946 459 Q CB -0.352 28.445 28.738 0.099 0.000 1.027 459 Q HN 0.418 nan 8.270 nan 0.000 0.513 460 S N 0.219 115.964 115.700 0.074 0.000 2.335 460 S HA -0.081 4.389 4.470 0.000 0.000 0.217 460 S C 1.508 176.120 174.600 0.019 0.000 1.032 460 S CA 0.682 58.906 58.200 0.040 0.000 0.985 460 S CB -0.627 62.592 63.200 0.032 0.000 0.896 460 S HN 0.471 nan 8.310 nan 0.000 0.445 461 C N 0.463 119.765 119.300 0.004 0.000 2.401 461 C HA 0.781 5.241 4.460 0.000 0.000 0.356 461 C C 1.562 176.545 174.990 -0.010 0.000 1.192 461 C CA -0.482 58.528 59.018 -0.014 0.000 2.028 461 C CB 1.345 29.061 27.740 -0.040 0.000 2.344 461 C HN 0.521 nan 8.230 nan 0.000 0.525 462 E N 1.235 121.426 120.200 -0.014 0.000 2.051 462 E HA -0.061 4.289 4.350 0.000 0.000 0.192 462 E C 2.159 178.746 176.600 -0.021 0.000 0.991 462 E CA 2.235 58.630 56.400 -0.009 0.000 0.799 462 E CB -0.425 29.268 29.700 -0.010 0.000 0.748 462 E HN 0.857 nan 8.360 nan 0.000 0.449 463 A N 0.570 123.361 122.820 -0.048 0.000 1.908 463 A HA -0.156 4.164 4.320 0.000 0.000 0.218 463 A C 2.151 179.677 177.584 -0.097 0.000 1.181 463 A CA 1.338 53.330 52.037 -0.075 0.000 0.627 463 A CB -0.621 18.318 19.000 -0.101 0.000 0.818 463 A HN 0.350 nan 8.150 nan 0.000 0.445 464 L N -1.067 120.084 121.223 -0.121 0.000 2.156 464 L HA -0.022 4.318 4.340 0.000 0.000 0.208 464 L C 2.544 179.434 176.870 0.034 0.000 1.095 464 L CA 1.714 56.453 54.840 -0.167 0.000 0.770 464 L CB -0.981 40.917 42.059 -0.267 0.000 0.914 464 L HN 0.505 nan 8.230 nan 0.000 0.439 465 R N -0.847 119.686 120.500 0.055 0.000 2.090 465 R HA -0.078 4.262 4.340 0.000 0.000 0.228 465 R C 2.252 178.601 176.300 0.082 0.000 1.110 465 R CA 0.847 57.006 56.100 0.099 0.000 0.973 465 R CB 0.098 30.439 30.300 0.069 0.000 0.869 465 R HN 0.085 nan 8.270 nan 0.000 0.440 466 V N 0.769 120.711 119.914 0.046 0.000 2.358 466 V HA -0.257 3.863 4.120 0.000 0.000 0.246 466 V C 2.391 178.520 176.094 0.058 0.000 1.047 466 V CA 1.478 63.803 62.300 0.041 0.000 1.035 466 V CB -0.310 31.526 31.823 0.021 0.000 0.658 466 V HN 0.368 nan 8.190 nan 0.000 0.452 467 M N -0.222 119.413 119.600 0.057 0.000 2.159 467 M HA -0.153 4.327 4.480 0.000 0.000 0.263 467 M C 2.372 178.766 176.300 0.156 0.000 1.063 467 M CA 2.193 57.550 55.300 0.095 0.000 1.110 467 M CB -1.140 31.464 32.600 0.007 0.000 1.374 467 M HN 0.430 nan 8.290 nan 0.000 0.411 468 A N -0.308 122.636 122.820 0.208 0.000 1.969 468 A HA -0.172 4.148 4.320 0.000 0.000 0.218 468 A C 2.277 179.885 177.584 0.040 0.000 1.169 468 A CA 1.631 53.787 52.037 0.198 0.000 0.635 468 A CB -0.543 18.631 19.000 0.290 0.000 0.810 468 A HN 0.467 nan 8.150 nan 0.000 0.445 469 K N -0.325 120.099 120.400 0.040 0.000 2.097 469 K HA -0.033 4.287 4.320 0.000 0.000 0.205 469 K C 1.727 178.295 176.600 -0.053 0.000 1.050 469 K CA 1.317 57.606 56.287 0.002 0.000 0.938 469 K CB -0.253 32.263 32.500 0.027 0.000 0.718 469 K HN 0.507 nan 8.250 nan 0.000 0.442 470 I N 0.641 121.188 120.570 -0.039 0.000 2.202 470 I HA -0.276 3.894 4.170 0.000 0.000 0.242 470 I C 2.432 178.401 176.117 -0.248 0.000 1.091 470 I CA 1.104 62.356 61.300 -0.080 0.000 1.368 470 I CB -0.151 37.864 38.000 0.025 0.000 1.058 470 I HN 0.171 nan 8.210 nan 0.000 0.410 471 M N -0.075 119.332 119.600 -0.321 0.000 2.082 471 M HA -0.250 4.230 4.480 0.000 0.000 0.258 471 M C 2.454 178.136 176.300 -1.029 0.000 1.069 471 M CA 1.981 56.796 55.300 -0.809 0.000 1.102 471 M CB -0.348 31.791 32.600 -0.768 0.000 1.336 471 M HN 0.061 nan 8.290 nan 0.000 0.404 472 R N -0.378 119.805 120.500 -0.528 0.000 2.148 472 R HA -0.083 4.257 4.340 0.000 0.000 0.223 472 R C 1.532 177.521 176.300 -0.518 0.000 1.088 472 R CA 0.919 56.832 56.100 -0.312 0.000 0.985 472 R CB -0.094 30.137 30.300 -0.115 0.000 0.880 472 R HN 0.488 nan 8.270 nan 0.000 0.451 473 E N -0.997 118.902 120.200 -0.503 0.000 2.502 473 E HA -0.047 4.303 4.350 0.000 0.000 0.194 473 E C 0.964 177.261 176.600 -0.505 0.000 1.062 473 E CA 0.120 56.161 56.400 -0.598 0.000 0.867 473 E CB 0.369 29.977 29.700 -0.153 0.000 0.888 473 E HN 0.315 nan 8.360 nan 0.000 0.510 474 C N -0.487 118.553 119.300 -0.434 0.000 3.097 474 C HA 0.111 4.571 4.460 0.000 0.000 0.335 474 C C 0.959 175.993 174.990 0.074 0.000 1.283 474 C CA -0.630 58.266 59.018 -0.203 0.000 1.778 474 C CB -0.291 27.271 27.740 -0.296 0.000 2.365 474 C HN 0.548 nan 8.230 nan 0.000 0.627 475 W N 0.966 122.219 121.300 -0.079 0.000 3.364 475 W HA 0.355 5.016 4.660 0.000 0.000 0.397 475 W C 0.241 176.821 176.519 0.101 0.000 1.107 475 W CA -1.441 55.990 57.345 0.143 0.000 1.892 475 W CB -1.590 27.899 29.460 0.048 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 0.282 0.000 2.457 476 Y HA 0.148 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 0.204 58.386 58.100 0.137 0.000 1.437 476 Y CB 0.832 39.338 38.460 0.077 0.000 1.328 476 Y HN -0.027 nan 8.280 nan 0.000 0.588 477 A N 2.261 125.204 122.820 0.205 0.000 1.968 477 A HA -0.140 4.181 4.320 0.000 0.000 0.217 477 A C 0.956 178.542 177.584 0.003 0.000 1.169 477 A CA 0.723 52.789 52.037 0.050 0.000 0.638 477 A CB -0.317 18.700 19.000 0.028 0.000 0.812 477 A HN 0.774 nan 8.150 nan 0.000 0.446 478 N N -0.326 118.385 118.700 0.018 0.000 2.479 478 N HA 0.269 5.009 4.740 0.000 0.000 0.285 478 N C 1.096 176.603 175.510 -0.005 0.000 1.075 478 N CA 0.496 53.525 53.050 -0.035 0.000 0.967 478 N CB 1.526 39.964 38.487 -0.081 0.000 1.137 478 N HN 0.070 nan 8.380 nan 0.000 0.472 479 G N 2.638 111.411 108.800 -0.044 0.000 2.414 479 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 479 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 479 G C 1.333 176.223 174.900 -0.017 0.000 1.188 479 G CA 1.003 46.082 45.100 -0.035 0.000 0.783 479 G HN 0.702 nan 8.290 nan 0.000 0.537 480 A N 1.079 123.869 122.820 -0.050 0.000 1.978 480 A HA 0.251 4.571 4.320 0.000 0.000 0.220 480 A C 2.724 180.290 177.584 -0.031 0.000 1.170 480 A CA 2.162 54.173 52.037 -0.044 0.000 0.636 480 A CB -0.610 18.352 19.000 -0.063 0.000 0.810 480 A HN 0.795 nan 8.150 nan 0.000 0.448 481 A N -0.356 122.427 122.820 -0.062 0.000 2.015 481 A HA 0.020 4.340 4.320 0.000 0.000 0.219 481 A C 1.473 179.111 177.584 0.090 0.000 1.163 481 A CA 0.349 52.303 52.037 -0.137 0.000 0.646 481 A CB -0.225 18.494 19.000 -0.468 0.000 0.806 481 A HN 0.568 nan 8.150 nan 0.000 0.448 482 R N -0.556 120.088 120.500 0.240 0.000 2.784 482 R HA 0.361 4.701 4.340 0.000 0.000 0.266 482 R C -0.317 176.075 176.300 0.154 0.000 1.044 482 R CA -0.326 55.951 56.100 0.295 0.000 1.151 482 R CB 0.222 30.642 30.300 0.199 0.000 1.037 482 R HN 0.356 nan 8.270 nan 0.000 0.478 483 L N 0.793 122.083 121.223 0.110 0.000 2.472 483 L HA 0.127 4.467 4.340 0.000 0.000 0.260 483 L C 0.950 177.846 176.870 0.043 0.000 1.209 483 L CA -0.047 54.830 54.840 0.060 0.000 0.817 483 L CB 0.536 42.608 42.059 0.022 0.000 1.106 483 L HN 0.747 nan 8.230 nan 0.000 0.479 484 T N -1.828 112.749 114.554 0.040 0.000 2.934 484 T HA 0.449 4.799 4.350 0.000 0.000 0.283 484 T C 0.938 175.671 174.700 0.056 0.000 1.005 484 T CA -0.294 61.834 62.100 0.047 0.000 1.041 484 T CB 1.695 70.589 68.868 0.043 0.000 1.042 484 T HN 0.625 nan 8.240 nan 0.000 0.505 485 A N 1.080 123.962 122.820 0.102 0.000 1.978 485 A HA 0.029 4.349 4.320 0.000 0.000 0.220 485 A C 2.165 179.786 177.584 0.062 0.000 1.170 485 A CA 1.169 53.264 52.037 0.095 0.000 0.636 485 A CB -0.978 18.131 19.000 0.182 0.000 0.810 485 A HN 0.839 nan 8.150 nan 0.000 0.448 486 L N -1.727 119.535 121.223 0.065 0.000 2.240 486 L HA -0.028 4.312 4.340 0.000 0.000 0.211 486 L C 2.627 179.525 176.870 0.047 0.000 1.106 486 L CA 0.996 55.867 54.840 0.053 0.000 0.793 486 L CB -0.128 41.961 42.059 0.049 0.000 0.927 486 L HN 0.348 nan 8.230 nan 0.000 0.446 487 R N 0.313 120.839 120.500 0.043 0.000 2.073 487 R HA -0.082 4.259 4.340 0.000 0.000 0.229 487 R C 2.021 178.346 176.300 0.041 0.000 1.120 487 R CA 1.529 57.653 56.100 0.039 0.000 0.967 487 R CB -0.335 29.986 30.300 0.036 0.000 0.862 487 R HN 0.271 nan 8.270 nan 0.000 0.436 488 I N 0.546 121.138 120.570 0.036 0.000 2.315 488 I HA -0.212 3.958 4.170 0.000 0.000 0.248 488 I C 2.436 178.604 176.117 0.085 0.000 1.117 488 I CA 1.141 62.470 61.300 0.049 0.000 1.404 488 I CB -0.322 37.672 38.000 -0.011 0.000 1.071 488 I HN 0.155 nan 8.210 nan 0.000 0.419 489 K N 1.621 122.064 120.400 0.072 0.000 2.057 489 K HA -0.221 4.099 4.320 0.000 0.000 0.206 489 K C 2.191 178.829 176.600 0.063 0.000 1.050 489 K CA 1.554 57.886 56.287 0.075 0.000 0.935 489 K CB 0.016 32.555 32.500 0.066 0.000 0.715 489 K HN 0.154 nan 8.250 nan 0.000 0.439 490 K N 0.076 120.507 120.400 0.053 0.000 2.103 490 K HA -0.089 4.231 4.320 0.000 0.000 0.204 490 K C 2.013 178.638 176.600 0.041 0.000 1.052 490 K CA 1.840 58.153 56.287 0.043 0.000 0.945 490 K CB -0.030 32.493 32.500 0.038 0.000 0.722 490 K HN 0.348 nan 8.250 nan 0.000 0.443 491 T N -0.433 114.149 114.554 0.046 0.000 2.821 491 T HA -0.103 4.247 4.350 0.000 0.000 0.267 491 T C 1.724 176.450 174.700 0.042 0.000 1.046 491 T CA 0.649 62.774 62.100 0.043 0.000 1.139 491 T CB -0.164 68.733 68.868 0.048 0.000 0.871 491 T HN -0.014 nan 8.240 nan 0.000 0.454 492 L N 1.464 122.720 121.223 0.055 0.000 2.156 492 L HA 0.185 4.525 4.340 0.000 0.000 0.208 492 L C 2.935 179.818 176.870 0.021 0.000 1.095 492 L CA 1.106 55.970 54.840 0.041 0.000 0.770 492 L CB -1.329 40.771 42.059 0.068 0.000 0.914 492 L HN 0.377 nan 8.230 nan 0.000 0.439 493 S N -1.255 114.462 115.700 0.028 0.000 2.402 493 S HA -0.186 4.284 4.470 0.000 0.000 0.229 493 S C 1.898 176.506 174.600 0.012 0.000 1.021 493 S CA 1.085 59.297 58.200 0.020 0.000 0.974 493 S CB 0.063 63.280 63.200 0.028 0.000 0.800 493 S HN 0.533 nan 8.310 nan 0.000 0.484 494 Q N -0.169 119.640 119.800 0.015 0.000 2.123 494 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 494 Q C 2.107 178.110 176.000 0.004 0.000 0.966 494 Q CA 1.093 56.902 55.803 0.011 0.000 0.845 494 Q CB -0.194 28.553 28.738 0.015 0.000 0.907 494 Q HN 0.434 nan 8.270 nan 0.000 0.439 495 L N 0.625 121.849 121.223 0.002 0.000 2.109 495 L HA -0.136 4.204 4.340 0.000 0.000 0.207 495 L C 2.322 179.181 176.870 -0.018 0.000 1.086 495 L CA 1.721 56.556 54.840 -0.008 0.000 0.760 495 L CB -0.343 41.710 42.059 -0.011 0.000 0.910 495 L HN 0.179 nan 8.230 nan 0.000 0.437 496 S N -1.767 113.922 115.700 -0.018 0.000 2.402 496 S HA -0.223 4.248 4.470 0.000 0.000 0.229 496 S C 1.867 176.455 174.600 -0.020 0.000 1.021 496 S CA 0.956 59.141 58.200 -0.025 0.000 0.974 496 S CB -0.571 62.614 63.200 -0.024 0.000 0.800 496 S HN 0.601 nan 8.310 nan 0.000 0.484 497 Q N 0.674 120.467 119.800 -0.012 0.000 2.291 497 Q HA -0.022 4.319 4.340 0.000 0.000 0.205 497 Q C 2.312 178.306 176.000 -0.011 0.000 0.970 497 Q CA 1.031 56.828 55.803 -0.009 0.000 0.876 497 Q CB -0.207 28.529 28.738 -0.003 0.000 0.935 497 Q HN 0.716 nan 8.270 nan 0.000 0.455 498 Q N 0.520 120.313 119.800 -0.013 0.000 2.167 498 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 498 Q C 0.534 176.524 176.000 -0.017 0.000 0.970 498 Q CA 1.144 56.940 55.803 -0.013 0.000 0.855 498 Q CB 0.373 29.103 28.738 -0.014 0.000 0.911 498 Q HN 0.255 nan 8.270 nan 0.000 0.438 499 E N -1.241 118.946 120.200 -0.022 0.000 2.603 499 E HA 0.277 4.627 4.350 0.000 0.000 0.211 499 E C -0.285 176.300 176.600 -0.025 0.000 0.995 499 E CA 0.248 56.633 56.400 -0.026 0.000 0.990 499 E CB 1.548 31.228 29.700 -0.033 0.000 1.036 499 E HN 0.441 nan 8.360 nan 0.000 0.475 500 G N 0.000 108.787 108.800 -0.022 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 45.088 45.100 -0.021 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925