REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ias_1_B 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 XXXXGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIXXX DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG I 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 0.000 176.190 176.117 0.121 0.000 1.063 171 I CA 0.000 61.377 61.300 0.128 0.000 1.566 171 I CB 0.000 38.141 38.000 0.234 0.000 1.214 172 S N 2.936 118.690 115.700 0.090 0.000 2.661 172 S HA 0.544 5.014 4.470 0.000 0.000 0.265 172 S C 0.106 174.740 174.600 0.057 0.000 1.225 172 S CA -0.612 57.625 58.200 0.062 0.000 0.986 172 S CB 0.910 64.135 63.200 0.043 0.000 1.008 172 S HN 0.508 nan 8.310 nan 0.000 0.565 173 E N 0.061 120.276 120.200 0.026 0.000 2.459 173 E HA 0.393 4.743 4.350 0.000 0.000 0.264 173 E C 1.479 178.084 176.600 0.009 0.000 1.055 173 E CA 1.353 57.756 56.400 0.004 0.000 0.957 173 E CB -0.415 29.281 29.700 -0.006 0.000 0.952 173 E HN 1.066 nan 8.360 nan 0.000 0.448 174 G N 2.101 110.895 108.800 -0.010 0.000 2.302 174 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 174 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 174 G C 0.569 175.487 174.900 0.029 0.000 0.995 174 G CA 0.624 45.723 45.100 -0.002 0.000 0.622 174 G HN 0.584 nan 8.290 nan 0.000 0.538 175 T N 2.194 116.792 114.554 0.072 0.000 2.928 175 T HA 0.467 4.817 4.350 0.000 0.000 0.305 175 T C 0.814 175.642 174.700 0.214 0.000 1.035 175 T CA 1.057 63.245 62.100 0.146 0.000 1.145 175 T CB 1.076 70.074 68.868 0.217 0.000 0.963 175 T HN 1.053 nan 8.240 nan 0.000 0.545 176 T N 0.774 115.464 114.554 0.227 0.000 2.930 176 T HA 0.481 4.831 4.350 0.000 0.000 0.290 176 T C 1.109 176.014 174.700 0.341 0.000 1.052 176 T CA -1.062 61.211 62.100 0.288 0.000 1.017 176 T CB 1.258 70.208 68.868 0.136 0.000 1.137 176 T HN 0.222 nan 8.240 nan 0.000 0.511 177 L N 1.082 122.540 121.223 0.391 0.000 2.013 177 L HA 0.002 4.342 4.340 0.000 0.000 0.212 177 L C 2.443 179.362 176.870 0.082 0.000 1.073 177 L CA 2.020 56.962 54.840 0.171 0.000 0.753 177 L CB -1.046 41.125 42.059 0.187 0.000 0.890 177 L HN 0.781 nan 8.230 nan 0.000 0.432 178 K N 0.059 120.519 120.400 0.100 0.000 2.034 178 K HA -0.208 4.112 4.320 0.000 0.000 0.214 178 K C 1.904 178.563 176.600 0.098 0.000 1.051 178 K CA 1.979 58.316 56.287 0.083 0.000 0.931 178 K CB -0.623 31.915 32.500 0.065 0.000 0.715 178 K HN 0.450 nan 8.250 nan 0.000 0.446 179 D N 0.235 120.685 120.400 0.083 0.000 2.116 179 D HA -0.196 4.444 4.640 0.000 0.000 0.193 179 D C 1.981 178.346 176.300 0.109 0.000 0.998 179 D CA 1.276 55.324 54.000 0.081 0.000 0.836 179 D CB -0.175 40.663 40.800 0.065 0.000 0.951 179 D HN 0.144 nan 8.370 nan 0.000 0.449 180 L N 0.685 121.943 121.223 0.058 0.000 1.970 180 L HA -0.187 4.153 4.340 0.000 0.000 0.212 180 L C 2.733 179.615 176.870 0.021 0.000 1.071 180 L CA 0.934 55.778 54.840 0.007 0.000 0.751 180 L CB -0.486 41.512 42.059 -0.102 0.000 0.889 180 L HN 0.019 nan 8.230 nan 0.000 0.432 181 I N -1.204 119.376 120.570 0.017 0.000 2.118 181 I HA -0.402 3.768 4.170 0.000 0.000 0.241 181 I C 2.612 178.761 176.117 0.054 0.000 1.070 181 I CA 1.847 63.157 61.300 0.017 0.000 1.327 181 I CB -0.545 37.466 38.000 0.018 0.000 1.034 181 I HN 0.207 nan 8.210 nan 0.000 0.405 182 Y N 1.927 122.221 120.300 -0.009 0.000 2.151 182 Y HA -0.361 4.189 4.550 0.000 0.000 0.284 182 Y C 2.306 178.205 175.900 -0.002 0.000 1.166 182 Y CA 2.012 60.110 58.100 -0.002 0.000 1.163 182 Y CB -0.277 38.185 38.460 0.003 0.000 0.974 182 Y HN 0.228 nan 8.280 nan 0.000 0.511 183 D N 0.171 120.682 120.400 0.184 0.000 2.097 183 D HA -0.216 4.424 4.640 0.000 0.000 0.195 183 D C 2.318 178.606 176.300 -0.021 0.000 0.989 183 D CA 2.078 56.136 54.000 0.096 0.000 0.827 183 D CB -0.432 40.437 40.800 0.114 0.000 0.966 183 D HN 0.643 nan 8.370 nan 0.000 0.456 184 M N -0.122 119.466 119.600 -0.020 0.000 2.132 184 M HA -0.066 4.414 4.480 0.000 0.000 0.263 184 M C 2.049 178.311 176.300 -0.063 0.000 1.065 184 M CA 1.407 56.689 55.300 -0.030 0.000 1.122 184 M CB -0.942 31.650 32.600 -0.014 0.000 1.365 184 M HN -0.284 nan 8.290 nan 0.000 0.411 185 T N 1.245 115.738 114.554 -0.100 0.000 2.759 185 T HA -0.099 4.251 4.350 0.000 0.000 0.269 185 T C 1.599 176.184 174.700 -0.190 0.000 1.042 185 T CA 2.114 64.132 62.100 -0.137 0.000 1.140 185 T CB -0.359 68.407 68.868 -0.169 0.000 0.864 185 T HN 0.561 nan 8.240 nan 0.000 0.455 186 T N 0.526 114.909 114.554 -0.285 0.000 3.523 186 T HA 0.058 4.408 4.350 0.000 0.000 0.216 186 T C 2.194 176.819 174.700 -0.126 0.000 0.922 186 T CA 0.772 62.716 62.100 -0.260 0.000 1.558 186 T CB -0.691 67.918 68.868 -0.433 0.000 1.424 186 T HN 0.280 nan 8.240 nan 0.000 0.452 187 S N 0.765 116.411 115.700 -0.090 0.000 2.382 187 S HA -0.054 4.416 4.470 0.000 0.000 0.228 187 S C 2.388 176.972 174.600 -0.027 0.000 1.027 187 S CA 1.809 59.989 58.200 -0.033 0.000 0.991 187 S CB -1.185 62.014 63.200 -0.000 0.000 0.823 187 S HN 0.620 nan 8.310 nan 0.000 0.469 188 G N 0.583 109.363 108.800 -0.032 0.000 2.852 188 G HA2 -0.274 3.686 3.960 0.000 0.000 0.225 188 G HA3 -0.274 3.686 3.960 0.000 0.000 0.225 188 G C 0.636 175.528 174.900 -0.012 0.000 1.080 188 G CA 1.289 46.377 45.100 -0.019 0.000 0.729 188 G HN 0.984 nan 8.290 nan 0.000 0.636 189 S N -1.434 114.256 115.700 -0.016 0.000 3.667 189 S HA -0.041 4.429 4.470 0.000 0.000 0.405 189 S C 1.888 176.487 174.600 -0.002 0.000 0.913 189 S CA 1.347 59.542 58.200 -0.008 0.000 1.288 189 S CB -1.568 61.629 63.200 -0.005 0.000 0.905 189 S HN 2.240 nan 8.310 nan 0.000 0.550 190 G N 0.487 109.287 108.800 0.001 0.000 3.639 190 G HA2 -0.420 3.540 3.960 0.000 0.000 0.224 190 G HA3 -0.420 3.540 3.960 0.000 0.000 0.224 190 G C 0.424 175.332 174.900 0.014 0.000 1.339 190 G CA 0.747 45.854 45.100 0.013 0.000 0.933 190 G HN 2.051 nan 8.290 nan 0.000 0.568 191 S N 1.305 117.009 115.700 0.007 0.000 2.573 191 S HA 0.540 5.010 4.470 0.000 0.000 0.277 191 S C 0.896 175.506 174.600 0.018 0.000 1.346 191 S CA 0.407 58.612 58.200 0.009 0.000 1.034 191 S CB 1.527 64.728 63.200 0.002 0.000 0.879 191 S HN 1.737 nan 8.310 nan 0.000 0.528 192 G N 0.205 109.024 108.800 0.032 0.000 2.568 192 G HA2 0.550 4.510 3.960 0.000 0.000 0.293 192 G HA3 0.550 4.510 3.960 0.000 0.000 0.293 192 G C -0.187 174.733 174.900 0.032 0.000 1.347 192 G CA -1.468 43.661 45.100 0.049 0.000 1.039 192 G HN 0.760 nan 8.290 nan 0.000 0.523 193 L N 0.685 121.920 121.223 0.021 0.000 2.536 193 L HA 0.092 4.432 4.340 0.000 0.000 0.294 193 L C -1.895 174.980 176.870 0.008 0.000 1.257 193 L CA -0.900 53.937 54.840 -0.005 0.000 0.850 193 L CB -0.067 41.962 42.059 -0.049 0.000 1.105 193 L HN 0.226 nan 8.230 nan 0.000 0.517 194 P HA 0.052 nan 4.420 nan 0.000 0.271 194 P C 0.434 177.740 177.300 0.010 0.000 1.216 194 P CA -0.425 62.679 63.100 0.007 0.000 0.771 194 P CB 0.649 32.352 31.700 0.004 0.000 0.864 195 L N 3.215 124.451 121.223 0.022 0.000 2.051 195 L HA -0.227 4.113 4.340 0.000 0.000 0.214 195 L C 2.138 179.020 176.870 0.020 0.000 1.076 195 L CA 1.826 56.685 54.840 0.031 0.000 0.758 195 L CB -1.376 40.707 42.059 0.039 0.000 0.890 195 L HN 0.417 nan 8.230 nan 0.000 0.433 196 L N -1.222 120.009 121.223 0.014 0.000 2.079 196 L HA -0.162 4.178 4.340 0.000 0.000 0.210 196 L C 2.318 179.188 176.870 -0.001 0.000 1.081 196 L CA 1.519 56.365 54.840 0.010 0.000 0.752 196 L CB -0.380 41.686 42.059 0.011 0.000 0.896 196 L HN 0.054 nan 8.230 nan 0.000 0.433 197 V N -0.684 119.223 119.914 -0.013 0.000 2.379 197 V HA -0.267 3.853 4.120 0.000 0.000 0.245 197 V C 2.509 178.557 176.094 -0.077 0.000 1.044 197 V CA 1.815 64.090 62.300 -0.041 0.000 1.036 197 V CB -0.718 31.073 31.823 -0.054 0.000 0.664 197 V HN 0.528 nan 8.190 nan 0.000 0.453 198 Q N -0.064 119.701 119.800 -0.058 0.000 2.061 198 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 198 Q C 2.441 178.417 176.000 -0.041 0.000 0.984 198 Q CA 2.118 57.882 55.803 -0.066 0.000 0.846 198 Q CB -0.292 28.443 28.738 -0.005 0.000 0.902 198 Q HN 0.515 nan 8.270 nan 0.000 0.421 199 R N 0.439 120.933 120.500 -0.010 0.000 2.080 199 R HA -0.141 4.199 4.340 0.000 0.000 0.236 199 R C 2.173 178.463 176.300 -0.015 0.000 1.137 199 R CA 2.299 58.394 56.100 -0.009 0.000 0.943 199 R CB -0.750 29.550 30.300 -0.001 0.000 0.846 199 R HN 0.147 nan 8.270 nan 0.000 0.431 200 T N 0.941 115.494 114.554 -0.002 0.000 2.720 200 T HA -0.121 4.229 4.350 0.000 0.000 0.268 200 T C 1.831 176.578 174.700 0.078 0.000 1.037 200 T CA 1.755 63.879 62.100 0.040 0.000 1.144 200 T CB -0.236 68.666 68.868 0.058 0.000 0.864 200 T HN 0.187 nan 8.240 nan 0.000 0.444 201 I N 1.291 121.835 120.570 -0.044 0.000 2.113 201 I HA -0.207 3.963 4.170 0.000 0.000 0.238 201 I C 2.993 179.129 176.117 0.032 0.000 1.070 201 I CA 1.223 62.410 61.300 -0.189 0.000 1.332 201 I CB -0.701 36.993 38.000 -0.510 0.000 1.044 201 I HN 0.201 nan 8.210 nan 0.000 0.402 202 A N 1.175 124.005 122.820 0.017 0.000 1.869 202 A HA -0.257 4.063 4.320 0.000 0.000 0.218 202 A C 2.223 179.831 177.584 0.040 0.000 1.203 202 A CA 1.928 54.029 52.037 0.107 0.000 0.638 202 A CB -0.850 18.175 19.000 0.042 0.000 0.831 202 A HN 0.398 nan 8.150 nan 0.000 0.450 203 R N -1.192 119.274 120.500 -0.056 0.000 2.343 203 R HA 0.046 4.386 4.340 0.000 0.000 0.202 203 R C 0.699 177.015 176.300 0.026 0.000 1.023 203 R CA 0.969 57.011 56.100 -0.097 0.000 1.084 203 R CB -0.298 29.938 30.300 -0.108 0.000 0.956 203 R HN 0.463 nan 8.270 nan 0.000 0.478 204 T N -0.288 114.357 114.554 0.151 0.000 3.087 204 T HA 0.302 4.652 4.350 0.000 0.000 0.283 204 T C 0.436 175.288 174.700 0.253 0.000 0.956 204 T CA -0.312 61.903 62.100 0.193 0.000 0.894 204 T CB 0.402 69.428 68.868 0.264 0.000 1.160 204 T HN -0.010 nan 8.240 nan 0.000 0.532 205 I N 1.623 122.395 120.570 0.336 0.000 2.882 205 I HA 0.239 4.409 4.170 0.000 0.000 0.286 205 I C -0.287 175.953 176.117 0.205 0.000 1.139 205 I CA -0.241 61.262 61.300 0.339 0.000 1.379 205 I CB 1.216 39.442 38.000 0.378 0.000 1.410 205 I HN -0.157 nan 8.210 nan 0.000 0.594 206 V N 6.311 126.305 119.914 0.133 0.000 2.380 206 V HA 0.283 4.403 4.120 0.000 0.000 0.286 206 V C 0.083 176.216 176.094 0.064 0.000 1.015 206 V CA -0.644 61.703 62.300 0.080 0.000 0.834 206 V CB 1.287 33.128 31.823 0.030 0.000 1.009 206 V HN 0.418 nan 8.190 nan 0.000 0.428 207 L N 4.319 125.575 121.223 0.054 0.000 2.456 207 L HA 0.195 4.535 4.340 0.000 0.000 0.272 207 L C 1.154 178.093 176.870 0.114 0.000 1.189 207 L CA 0.014 54.882 54.840 0.047 0.000 0.846 207 L CB 0.592 42.593 42.059 -0.097 0.000 1.111 207 L HN 0.668 nan 8.230 nan 0.000 0.475 208 Q N 2.146 122.041 119.800 0.159 0.000 2.205 208 Q HA 0.151 4.491 4.340 0.000 0.000 0.193 208 Q C -0.191 175.940 176.000 0.218 0.000 0.995 208 Q CA 0.734 56.613 55.803 0.126 0.000 0.842 208 Q CB 0.317 29.076 28.738 0.035 0.000 0.941 208 Q HN 0.771 nan 8.270 nan 0.000 0.515 209 E N -1.079 119.247 120.200 0.210 0.000 2.437 209 E HA 0.401 4.751 4.350 0.000 0.000 0.280 209 E C -1.182 175.233 176.600 -0.308 0.000 1.044 209 E CA -0.643 55.786 56.400 0.048 0.000 0.826 209 E CB 0.722 30.402 29.700 -0.032 0.000 1.358 209 E HN -0.008 nan 8.360 nan 0.000 0.459 210 S N -0.410 114.746 115.700 -0.906 0.000 2.579 210 S HA 0.304 4.774 4.470 0.000 0.000 0.275 210 S C 0.498 174.828 174.600 -0.450 0.000 1.345 210 S CA -0.205 57.324 58.200 -1.120 0.000 1.031 210 S CB 0.001 62.541 63.200 -1.099 0.000 0.892 210 S HN 0.553 nan 8.310 nan 0.000 0.529 211 I N 2.149 122.529 120.570 -0.317 0.000 4.471 211 I HA 0.380 4.550 4.170 0.000 0.000 0.326 211 I C 0.949 177.034 176.117 -0.054 0.000 1.300 211 I CA 0.081 61.326 61.300 -0.093 0.000 1.237 211 I CB 0.820 38.839 38.000 0.032 0.000 1.195 211 I HN 0.748 nan 8.210 nan 0.000 0.427 212 G N 0.826 109.580 108.800 -0.078 0.000 2.368 212 G HA2 0.371 4.331 3.960 0.000 0.000 0.293 212 G HA3 0.371 4.331 3.960 0.000 0.000 0.293 212 G C -1.555 173.353 174.900 0.012 0.000 1.467 212 G CA -0.625 44.470 45.100 -0.008 0.000 0.804 212 G HN -0.172 nan 8.290 nan 0.000 0.535 213 K N -1.115 119.280 120.400 -0.008 0.000 2.208 213 K HA 0.912 5.232 4.320 0.000 0.000 0.240 213 K C 0.041 176.463 176.600 -0.296 0.000 1.088 213 K CA -0.404 55.804 56.287 -0.132 0.000 0.902 213 K CB 2.255 34.662 32.500 -0.155 0.000 1.355 213 K HN 1.446 nan 8.250 nan 0.000 0.526 214 G N -0.382 107.993 108.800 -0.709 0.000 2.324 214 G HA2 0.009 3.969 3.960 0.000 0.000 0.293 214 G HA3 0.009 3.969 3.960 0.000 0.000 0.293 214 G C -0.149 174.233 174.900 -0.863 0.000 1.297 214 G CA -0.558 44.038 45.100 -0.839 0.000 0.853 214 G HN 0.565 nan 8.290 nan 0.000 0.535 215 R N -0.726 119.487 120.500 -0.478 0.000 2.091 215 R HA -0.054 4.286 4.340 0.000 0.000 0.238 215 R C 2.380 178.553 176.300 -0.212 0.000 1.136 215 R CA 2.490 58.464 56.100 -0.210 0.000 0.959 215 R CB -0.912 29.394 30.300 0.009 0.000 0.856 215 R HN 0.660 nan 8.270 nan 0.000 0.437 216 F N 0.459 120.422 119.950 0.022 0.000 2.046 216 F HA 0.190 4.717 4.527 0.000 0.000 0.297 216 F C 1.466 177.210 175.800 -0.092 0.000 1.123 216 F CA 1.103 59.089 58.000 -0.023 0.000 1.199 216 F CB -0.874 37.963 39.000 -0.271 0.000 0.972 216 F HN 0.310 nan 8.300 nan 0.000 0.474 217 G N -1.018 107.475 108.800 -0.512 0.000 2.570 217 G HA2 0.315 4.275 3.960 0.000 0.000 0.072 217 G HA3 0.315 4.275 3.960 0.000 0.000 0.072 217 G C -1.410 173.405 174.900 -0.142 0.000 1.030 217 G CA -0.338 44.675 45.100 -0.144 0.000 1.277 217 G HN 0.284 nan 8.290 nan 0.000 0.559 218 E N -0.890 119.437 120.200 0.212 0.000 2.367 218 E HA 0.599 4.949 4.350 0.000 0.000 0.273 218 E C -1.450 175.385 176.600 0.391 0.000 0.903 218 E CA -0.672 55.892 56.400 0.274 0.000 0.764 218 E CB 3.344 33.230 29.700 0.311 0.000 1.252 218 E HN 0.236 nan 8.360 nan 0.000 0.446 219 V N 2.227 122.301 119.914 0.267 0.000 2.459 219 V HA 0.426 4.546 4.120 0.000 0.000 0.295 219 V C -1.068 175.105 176.094 0.131 0.000 1.029 219 V CA -0.577 61.849 62.300 0.210 0.000 0.874 219 V CB 0.735 32.639 31.823 0.135 0.000 0.985 219 V HN 0.579 nan 8.190 nan 0.000 0.438 220 W N 2.778 124.047 121.300 -0.053 0.000 2.799 220 W HA 0.675 5.335 4.660 0.000 0.000 0.349 220 W C 0.087 176.578 176.519 -0.047 0.000 1.100 220 W CA -0.926 56.384 57.345 -0.059 0.000 1.174 220 W CB 1.322 30.701 29.460 -0.133 0.000 1.427 220 W HN 0.363 nan 8.180 nan 0.000 0.547 221 R N 1.441 122.046 120.500 0.174 0.000 2.255 221 R HA 0.705 5.045 4.340 0.000 0.000 0.326 221 R C -0.082 176.210 176.300 -0.014 0.000 0.986 221 R CA -0.170 55.923 56.100 -0.011 0.000 0.847 221 R CB 0.424 30.648 30.300 -0.126 0.000 1.111 221 R HN 0.718 nan 8.270 nan 0.000 0.452 222 G N 2.703 111.459 108.800 -0.072 0.000 2.730 222 G HA2 0.458 4.418 3.960 0.000 0.000 0.289 222 G HA3 0.458 4.418 3.960 0.000 0.000 0.289 222 G C -1.441 173.431 174.900 -0.048 0.000 1.341 222 G CA -0.724 44.361 45.100 -0.025 0.000 0.932 222 G HN 0.474 nan 8.290 nan 0.000 0.481 223 K N -0.618 119.789 120.400 0.011 0.000 2.378 223 K HA 0.351 4.671 4.320 0.000 0.000 0.252 223 K C -1.979 174.691 176.600 0.118 0.000 0.931 223 K CA -0.597 55.708 56.287 0.029 0.000 0.794 223 K CB 3.036 35.524 32.500 -0.020 0.000 1.181 223 K HN 0.476 nan 8.250 nan 0.000 0.425 224 W N 4.013 125.299 121.300 -0.022 0.000 2.362 224 W HA 0.295 4.955 4.660 0.000 0.000 0.316 224 W C -0.329 176.183 176.519 -0.010 0.000 1.024 224 W CA -0.474 56.868 57.345 -0.006 0.000 1.270 224 W CB 0.683 30.140 29.460 -0.004 0.000 1.273 224 W HN 0.669 nan 8.180 nan 0.000 0.424 225 R N 4.896 124.997 120.500 -0.664 0.000 3.264 225 R HA -0.235 4.105 4.340 0.000 0.000 0.251 225 R C 1.132 177.272 176.300 -0.266 0.000 0.971 225 R CA 1.242 56.980 56.100 -0.603 0.000 0.658 225 R CB -1.531 28.160 30.300 -1.015 0.000 1.095 225 R HN 1.270 nan 8.270 nan 0.000 0.443 226 G N -0.553 108.155 108.800 -0.154 0.000 2.640 226 G HA2 -0.379 3.581 3.960 0.000 0.000 0.226 226 G HA3 -0.379 3.581 3.960 0.000 0.000 0.226 226 G C 0.093 174.976 174.900 -0.028 0.000 1.222 226 G CA 0.443 45.495 45.100 -0.078 0.000 0.729 226 G HN 0.497 nan 8.290 nan 0.000 0.516 227 E N 2.094 122.303 120.200 0.015 0.000 2.384 227 E HA 0.412 4.762 4.350 0.000 0.000 0.266 227 E C 0.333 176.962 176.600 0.048 0.000 1.012 227 E CA 0.020 56.454 56.400 0.058 0.000 0.901 227 E CB 0.613 30.389 29.700 0.126 0.000 0.967 227 E HN 0.590 nan 8.360 nan 0.000 0.435 228 E N 1.096 121.297 120.200 0.001 0.000 2.390 228 E HA 0.335 4.685 4.350 0.000 0.000 0.261 228 E C -0.801 175.783 176.600 -0.026 0.000 1.076 228 E CA -0.210 56.132 56.400 -0.097 0.000 0.905 228 E CB 1.480 31.046 29.700 -0.223 0.000 0.984 228 E HN 0.067 nan 8.360 nan 0.000 0.427 229 V N 0.542 120.405 119.914 -0.084 0.000 3.225 229 V HA 0.520 4.640 4.120 0.000 0.000 0.293 229 V C -1.664 174.442 176.094 0.020 0.000 1.405 229 V CA -0.577 61.732 62.300 0.015 0.000 1.038 229 V CB 2.204 34.042 31.823 0.025 0.000 1.123 229 V HN 0.767 nan 8.190 nan 0.000 0.447 230 A N 3.504 126.372 122.820 0.081 0.000 2.305 230 A HA 0.855 5.175 4.320 0.000 0.000 0.322 230 A C -1.070 176.526 177.584 0.021 0.000 1.187 230 A CA -0.450 51.651 52.037 0.106 0.000 0.825 230 A CB 1.455 20.543 19.000 0.146 0.000 1.164 230 A HN 1.028 nan 8.150 nan 0.000 0.498 231 V N 3.060 122.978 119.914 0.006 0.000 2.407 231 V HA 0.345 4.465 4.120 0.000 0.000 0.291 231 V C 0.048 176.099 176.094 -0.073 0.000 1.018 231 V CA -0.672 61.563 62.300 -0.109 0.000 0.842 231 V CB 1.532 33.137 31.823 -0.364 0.000 0.996 231 V HN 0.900 nan 8.190 nan 0.000 0.426 232 K N 5.794 126.181 120.400 -0.022 0.000 2.264 232 K HA 0.557 4.877 4.320 0.000 0.000 0.277 232 K C -0.886 175.741 176.600 0.045 0.000 1.067 232 K CA -0.453 55.831 56.287 -0.005 0.000 0.900 232 K CB 0.664 33.114 32.500 -0.085 0.000 1.124 232 K HN 0.653 nan 8.250 nan 0.000 0.469 233 I N 5.867 126.431 120.570 -0.010 0.000 2.297 233 I HA 0.205 4.375 4.170 0.000 0.000 0.291 233 I C -0.360 175.901 176.117 0.240 0.000 1.033 233 I CA -0.764 60.563 61.300 0.044 0.000 1.253 233 I CB 0.363 38.242 38.000 -0.200 0.000 1.396 233 I HN 0.410 nan 8.210 nan 0.000 0.476 234 F N 3.230 123.333 119.950 0.254 0.000 2.370 234 F HA 0.290 4.817 4.527 0.000 0.000 0.324 234 F C 1.028 176.933 175.800 0.174 0.000 1.116 234 F CA -0.341 57.819 58.000 0.266 0.000 1.123 234 F CB 0.874 40.052 39.000 0.296 0.000 1.238 234 F HN 0.328 nan 8.300 nan 0.000 0.536 235 S N 0.398 116.307 115.700 0.349 0.000 2.537 235 S HA 0.111 4.581 4.470 0.000 0.000 0.275 235 S C 1.052 175.752 174.600 0.168 0.000 1.272 235 S CA -0.678 57.639 58.200 0.196 0.000 1.050 235 S CB 1.379 64.657 63.200 0.129 0.000 0.961 235 S HN 0.663 nan 8.310 nan 0.000 0.496 236 S N 2.192 117.938 115.700 0.077 0.000 2.389 236 S HA -0.242 4.228 4.470 0.000 0.000 0.231 236 S C 1.842 176.464 174.600 0.036 0.000 1.052 236 S CA 1.489 59.701 58.200 0.020 0.000 1.053 236 S CB -0.299 62.867 63.200 -0.057 0.000 0.886 236 S HN 0.720 nan 8.310 nan 0.000 0.456 237 R N 0.946 121.469 120.500 0.039 0.000 2.339 237 R HA -0.006 4.334 4.340 0.000 0.000 0.199 237 R C 0.344 176.707 176.300 0.105 0.000 1.018 237 R CA 0.751 56.879 56.100 0.048 0.000 1.036 237 R CB 0.097 30.411 30.300 0.025 0.000 0.899 237 R HN 0.202 nan 8.270 nan 0.000 0.473 238 E N 0.517 120.821 120.200 0.173 0.000 2.585 238 E HA -0.044 4.306 4.350 0.000 0.000 0.206 238 E C 0.681 177.461 176.600 0.300 0.000 1.007 238 E CA 0.028 56.590 56.400 0.269 0.000 1.028 238 E CB 0.761 30.694 29.700 0.388 0.000 1.087 238 E HN 0.559 nan 8.360 nan 0.000 0.455 239 E N 0.680 120.998 120.200 0.197 0.000 2.160 239 E HA -0.244 4.106 4.350 0.000 0.000 0.195 239 E C 1.947 178.720 176.600 0.287 0.000 0.991 239 E CA 0.836 57.358 56.400 0.202 0.000 0.810 239 E CB -0.128 29.641 29.700 0.116 0.000 0.742 239 E HN 0.039 nan 8.360 nan 0.000 0.466 240 R N 0.870 121.502 120.500 0.219 0.000 2.096 240 R HA -0.110 4.230 4.340 0.000 0.000 0.235 240 R C 2.281 178.726 176.300 0.241 0.000 1.127 240 R CA 1.854 58.080 56.100 0.210 0.000 0.968 240 R CB -0.068 30.322 30.300 0.150 0.000 0.861 240 R HN 0.197 nan 8.270 nan 0.000 0.440 241 S N -0.065 115.798 115.700 0.270 0.000 2.368 241 S HA -0.181 4.289 4.470 0.000 0.000 0.224 241 S C 1.246 175.942 174.600 0.159 0.000 1.029 241 S CA 1.180 59.565 58.200 0.308 0.000 0.988 241 S CB -0.560 62.967 63.200 0.544 0.000 0.838 241 S HN 0.570 nan 8.310 nan 0.000 0.462 242 W N 2.060 123.139 121.300 -0.367 0.000 2.333 242 W HA -0.209 4.451 4.660 0.000 0.000 0.316 242 W C 1.929 178.279 176.519 -0.281 0.000 1.215 242 W CA 1.363 58.139 57.345 -0.949 0.000 1.278 242 W CB -0.830 28.002 29.460 -1.048 0.000 1.154 242 W HN 0.238 nan 8.180 nan 0.000 0.486 243 F N 1.562 121.315 119.950 -0.329 0.000 2.051 243 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 243 F C 2.773 178.354 175.800 -0.364 0.000 1.122 243 F CA 2.655 60.345 58.000 -0.517 0.000 1.201 243 F CB -0.869 38.071 39.000 -0.100 0.000 0.978 243 F HN -0.258 nan 8.300 nan 0.000 0.472 244 R N 0.776 121.272 120.500 -0.006 0.000 2.112 244 R HA -0.278 4.062 4.340 0.000 0.000 0.242 244 R C 2.317 178.480 176.300 -0.228 0.000 1.137 244 R CA 2.333 58.401 56.100 -0.053 0.000 0.944 244 R CB -0.980 29.366 30.300 0.076 0.000 0.857 244 R HN 0.566 nan 8.270 nan 0.000 0.435 245 E N -0.601 119.492 120.200 -0.179 0.000 2.051 245 E HA -0.144 4.207 4.350 0.000 0.000 0.192 245 E C 1.811 178.276 176.600 -0.226 0.000 0.991 245 E CA 1.344 57.662 56.400 -0.137 0.000 0.799 245 E CB -0.140 29.591 29.700 0.051 0.000 0.748 245 E HN 0.395 nan 8.360 nan 0.000 0.449 246 A N 0.869 123.417 122.820 -0.452 0.000 1.902 246 A HA -0.237 4.083 4.320 0.000 0.000 0.217 246 A C 2.068 179.269 177.584 -0.638 0.000 1.181 246 A CA 1.820 53.499 52.037 -0.596 0.000 0.623 246 A CB -0.690 17.822 19.000 -0.814 0.000 0.818 246 A HN 0.410 nan 8.150 nan 0.000 0.443 247 E N 0.441 120.187 120.200 -0.757 0.000 2.038 247 E HA -0.190 4.160 4.350 0.000 0.000 0.195 247 E C 1.678 178.033 176.600 -0.408 0.000 1.000 247 E CA 1.831 57.822 56.400 -0.681 0.000 0.803 247 E CB -0.471 28.724 29.700 -0.841 0.000 0.750 247 E HN 0.605 nan 8.360 nan 0.000 0.448 248 I N -0.387 119.974 120.570 -0.349 0.000 2.226 248 I HA -0.286 3.884 4.170 0.000 0.000 0.245 248 I C 1.945 177.883 176.117 -0.298 0.000 1.100 248 I CA 1.304 62.431 61.300 -0.289 0.000 1.374 248 I CB -0.298 37.524 38.000 -0.297 0.000 1.057 248 I HN 0.225 nan 8.210 nan 0.000 0.413 249 Y N 0.943 121.006 120.300 -0.396 0.000 2.092 249 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 249 Y C 2.867 178.511 175.900 -0.427 0.000 1.126 249 Y CA 1.591 59.422 58.100 -0.449 0.000 1.111 249 Y CB -0.310 37.665 38.460 -0.809 0.000 0.987 249 Y HN 0.123 nan 8.280 nan 0.000 0.489 250 Q N -0.980 118.604 119.800 -0.361 0.000 1.993 250 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 250 Q C 2.299 178.205 176.000 -0.156 0.000 0.984 250 Q CA 2.055 57.703 55.803 -0.258 0.000 0.837 250 Q CB -0.695 27.871 28.738 -0.286 0.000 0.902 250 Q HN 0.346 nan 8.270 nan 0.000 0.423 251 T N 0.529 114.976 114.554 -0.178 0.000 2.737 251 T HA -0.127 4.223 4.350 0.000 0.000 0.269 251 T C 1.827 176.471 174.700 -0.094 0.000 1.040 251 T CA 1.271 63.295 62.100 -0.127 0.000 1.142 251 T CB -0.060 68.724 68.868 -0.140 0.000 0.861 251 T HN 0.057 nan 8.240 nan 0.000 0.456 252 V N 0.683 120.536 119.914 -0.101 0.000 3.052 252 V HA 0.147 4.267 4.120 0.000 0.000 0.254 252 V C 0.947 177.025 176.094 -0.027 0.000 1.100 252 V CA 0.619 62.878 62.300 -0.068 0.000 1.112 252 V CB -0.772 31.000 31.823 -0.084 0.000 0.738 252 V HN 0.631 nan 8.190 nan 0.000 0.469 253 M N -0.291 119.297 119.600 -0.020 0.000 2.573 253 M HA -0.189 4.291 4.480 0.000 0.000 0.184 253 M C -0.217 176.119 176.300 0.061 0.000 0.953 253 M CA 0.648 55.960 55.300 0.021 0.000 0.592 253 M CB -1.343 31.265 32.600 0.014 0.000 1.151 253 M HN 0.225 nan 8.290 nan 0.000 0.850 254 L N 1.662 122.930 121.223 0.076 0.000 2.353 254 L HA 0.582 4.922 4.340 0.000 0.000 0.269 254 L C 0.100 177.056 176.870 0.144 0.000 1.085 254 L CA -0.412 54.497 54.840 0.116 0.000 0.938 254 L CB 0.378 42.451 42.059 0.023 0.000 1.312 254 L HN 0.498 nan 8.230 nan 0.000 0.429 255 R N 2.605 123.173 120.500 0.115 0.000 2.514 255 R HA 0.566 4.906 4.340 0.000 0.000 0.301 255 R C -1.618 174.675 176.300 -0.011 0.000 0.962 255 R CA -0.464 55.686 56.100 0.083 0.000 0.882 255 R CB 1.130 31.466 30.300 0.061 0.000 1.143 255 R HN 0.661 nan 8.270 nan 0.000 0.452 256 H N 0.484 119.466 119.070 -0.146 0.000 3.140 256 H HA 0.113 4.669 4.556 0.000 0.000 0.336 256 H C 0.016 175.276 175.328 -0.114 0.000 1.142 256 H CA -0.394 55.498 56.048 -0.260 0.000 1.308 256 H CB 1.502 30.916 29.762 -0.581 0.000 1.970 256 H HN 0.808 nan 8.280 nan 0.000 0.521 257 E N 2.518 122.379 120.200 -0.565 0.000 2.169 257 E HA -0.257 4.093 4.350 0.000 0.000 0.202 257 E C -0.038 176.508 176.600 -0.090 0.000 1.016 257 E CA 1.499 57.717 56.400 -0.303 0.000 0.817 257 E CB 0.071 29.548 29.700 -0.373 0.000 0.736 257 E HN 0.540 nan 8.360 nan 0.000 0.462 258 N N 0.230 119.000 118.700 0.117 0.000 2.376 258 N HA 0.200 4.940 4.740 0.000 0.000 0.249 258 N C -0.614 175.003 175.510 0.179 0.000 1.140 258 N CA 0.250 53.414 53.050 0.190 0.000 0.870 258 N CB 0.796 39.422 38.487 0.233 0.000 1.124 258 N HN 0.159 nan 8.380 nan 0.000 0.505 259 I N 1.173 121.843 120.570 0.167 0.000 2.534 259 I HA 0.134 4.304 4.170 0.000 0.000 0.288 259 I C -0.363 175.875 176.117 0.203 0.000 1.077 259 I CA -1.096 60.301 61.300 0.162 0.000 1.051 259 I CB 2.596 40.684 38.000 0.148 0.000 1.234 259 I HN -0.163 nan 8.210 nan 0.000 0.425 260 L N 5.972 127.332 121.223 0.228 0.000 2.706 260 L HA 0.036 4.376 4.340 0.000 0.000 0.282 260 L C 0.840 177.859 176.870 0.249 0.000 1.219 260 L CA 0.600 55.593 54.840 0.255 0.000 0.935 260 L CB 0.043 42.257 42.059 0.258 0.000 1.204 260 L HN 0.719 nan 8.230 nan 0.000 0.491 261 G N 5.727 114.624 108.800 0.161 0.000 2.389 261 G HA2 0.104 4.064 3.960 0.000 0.000 0.287 261 G HA3 0.104 4.064 3.960 0.000 0.000 0.287 261 G C -0.381 174.488 174.900 -0.052 0.000 1.126 261 G CA -0.498 44.649 45.100 0.077 0.000 1.073 261 G HN 0.643 nan 8.290 nan 0.000 0.429 262 F N 3.230 122.980 119.950 -0.332 0.000 2.484 262 F HA 0.384 4.911 4.527 0.000 0.000 0.360 262 F C 0.992 176.634 175.800 -0.262 0.000 1.101 262 F CA -0.360 57.326 58.000 -0.523 0.000 1.251 262 F CB 0.725 39.149 39.000 -0.959 0.000 1.132 262 F HN 0.336 nan 8.300 nan 0.000 0.570 263 I N 3.228 123.176 120.570 -1.036 0.000 3.570 263 I HA 0.392 4.562 4.170 0.000 0.000 0.270 263 I C 0.323 175.937 176.117 -0.838 0.000 1.162 263 I CA 0.205 61.100 61.300 -0.676 0.000 1.413 263 I CB 0.238 37.974 38.000 -0.439 0.000 1.437 263 I HN 0.644 nan 8.210 nan 0.000 0.457 264 A N 0.547 122.663 122.820 -1.174 0.000 2.601 264 A HA 0.868 5.188 4.320 0.000 0.000 0.291 264 A C -1.724 175.682 177.584 -0.297 0.000 1.075 264 A CA -0.177 51.505 52.037 -0.592 0.000 0.671 264 A CB 1.242 20.088 19.000 -0.257 0.000 1.277 264 A HN 0.132 nan 8.150 nan 0.000 0.417 265 A N 0.234 123.147 122.820 0.156 0.000 2.435 265 A HA 0.893 5.213 4.320 0.000 0.000 0.304 265 A C -1.189 176.596 177.584 0.336 0.000 1.064 265 A CA -0.117 52.135 52.037 0.359 0.000 0.727 265 A CB 1.790 21.009 19.000 0.365 0.000 1.284 265 A HN 1.195 nan 8.150 nan 0.000 0.415 266 D N -0.633 120.041 120.400 0.456 0.000 2.648 266 D HA 0.411 5.051 4.640 0.000 0.000 0.244 266 D C -1.239 175.134 176.300 0.122 0.000 1.244 266 D CA -0.273 53.875 54.000 0.246 0.000 0.772 266 D CB 1.210 42.045 40.800 0.058 0.000 1.379 266 D HN 0.802 nan 8.370 nan 0.000 0.428 267 N N 0.348 119.029 118.700 -0.032 0.000 2.321 267 N HA 0.580 5.320 4.740 0.000 0.000 0.290 267 N C -0.303 175.094 175.510 -0.188 0.000 1.212 267 N CA -0.809 52.115 53.050 -0.210 0.000 0.767 267 N CB 3.056 41.401 38.487 -0.236 0.000 1.494 267 N HN 0.199 nan 8.380 nan 0.000 0.479 268 K N -0.508 119.771 120.400 -0.203 0.000 2.606 268 K HA 0.158 4.478 4.320 0.000 0.000 0.199 268 K C -0.232 176.311 176.600 -0.095 0.000 1.403 268 K CA -0.057 56.131 56.287 -0.165 0.000 1.011 268 K CB 0.321 32.678 32.500 -0.238 0.000 1.623 268 K HN 0.460 nan 8.250 nan 0.000 0.512 269 D N 0.406 120.770 120.400 -0.060 0.000 2.446 269 D HA 0.235 4.875 4.640 0.000 0.000 0.288 269 D C -0.412 175.893 176.300 0.008 0.000 1.195 269 D CA -0.060 53.938 54.000 -0.004 0.000 1.095 269 D CB 0.630 41.473 40.800 0.071 0.000 1.153 269 D HN -0.032 nan 8.370 nan 0.000 0.568 270 N N -1.442 117.289 118.700 0.053 0.000 2.653 270 N HA 0.376 5.116 4.740 0.000 0.000 0.294 270 N C 0.769 176.317 175.510 0.065 0.000 1.305 270 N CA -0.241 52.835 53.050 0.043 0.000 0.827 270 N CB 0.729 39.243 38.487 0.045 0.000 1.415 270 N HN 0.543 nan 8.380 nan 0.000 0.546 271 G N 0.486 109.306 108.800 0.033 0.000 2.638 271 G HA2 -0.421 3.539 3.960 0.000 0.000 0.458 271 G HA3 -0.421 3.539 3.960 0.000 0.000 0.458 271 G C 1.067 175.953 174.900 -0.024 0.000 1.250 271 G CA 2.037 47.144 45.100 0.011 0.000 0.928 271 G HN 0.528 nan 8.290 nan 0.000 0.584 272 T N 0.058 114.564 114.554 -0.080 0.000 2.721 272 T HA -0.193 4.157 4.350 0.000 0.000 0.268 272 T C 1.664 176.120 174.700 -0.408 0.000 1.038 272 T CA 2.348 64.270 62.100 -0.296 0.000 1.145 272 T CB -0.252 68.341 68.868 -0.458 0.000 0.858 272 T HN 0.487 nan 8.240 nan 0.000 0.459 273 W N 1.531 122.826 121.300 -0.007 0.000 3.325 273 W HA 0.316 4.976 4.660 0.000 0.000 0.370 273 W C 0.545 177.048 176.519 -0.027 0.000 1.169 273 W CA -0.690 56.650 57.345 -0.008 0.000 1.874 273 W CB -0.688 28.766 29.460 -0.009 0.000 1.076 273 W HN -0.113 nan 8.180 nan 0.000 0.684 274 T N 2.285 116.896 114.554 0.095 0.000 2.905 274 T HA -0.032 4.318 4.350 0.000 0.000 0.299 274 T C 0.201 174.902 174.700 0.002 0.000 1.024 274 T CA 0.509 62.615 62.100 0.011 0.000 1.151 274 T CB 0.356 69.189 68.868 -0.058 0.000 0.987 274 T HN 0.078 nan 8.240 nan 0.000 0.535 275 Q N 2.898 122.673 119.800 -0.043 0.000 2.368 275 Q HA 0.435 4.775 4.340 0.000 0.000 0.263 275 Q C -0.763 175.159 176.000 -0.130 0.000 1.009 275 Q CA -0.420 55.376 55.803 -0.012 0.000 0.818 275 Q CB 1.292 30.020 28.738 -0.015 0.000 1.239 275 Q HN 0.545 nan 8.270 nan 0.000 0.464 276 L N 2.787 123.953 121.223 -0.096 0.000 2.280 276 L HA 0.531 4.871 4.340 0.000 0.000 0.287 276 L C -0.902 176.127 176.870 0.265 0.000 1.023 276 L CA -0.679 53.901 54.840 -0.433 0.000 0.819 276 L CB 0.543 41.917 42.059 -1.141 0.000 1.212 276 L HN 0.459 nan 8.230 nan 0.000 0.420 277 W N 3.921 125.250 121.300 0.048 0.000 2.719 277 W HA 0.713 5.373 4.660 -0.000 0.000 0.352 277 W C -0.865 175.970 176.519 0.526 0.000 1.085 277 W CA -0.823 56.711 57.345 0.313 0.000 1.187 277 W CB 1.554 31.108 29.460 0.158 0.000 1.417 277 W HN 0.075 nan 8.180 nan 0.000 0.557 278 L N 1.571 123.181 121.223 0.644 0.000 2.431 278 L HA 0.691 5.031 4.340 0.000 0.000 0.266 278 L C -0.931 176.033 176.870 0.157 0.000 0.978 278 L CA -1.063 54.031 54.840 0.424 0.000 0.822 278 L CB 2.027 44.395 42.059 0.515 0.000 1.310 278 L HN 0.110 nan 8.230 nan 0.000 0.409 279 V N 1.885 121.741 119.914 -0.096 0.000 2.656 279 V HA 0.922 5.042 4.120 0.000 0.000 0.307 279 V C -0.295 175.595 176.094 -0.341 0.000 1.051 279 V CA -0.406 61.793 62.300 -0.168 0.000 0.893 279 V CB 1.879 33.616 31.823 -0.143 0.000 0.999 279 V HN 0.898 nan 8.190 nan 0.000 0.426 280 S N 1.813 117.395 115.700 -0.196 0.000 2.705 280 S HA 0.575 5.045 4.470 0.000 0.000 0.280 280 S C -1.161 173.367 174.600 -0.121 0.000 1.174 280 S CA -1.021 57.063 58.200 -0.194 0.000 0.823 280 S CB 1.847 64.977 63.200 -0.117 0.000 1.162 280 S HN 0.543 nan 8.310 nan 0.000 0.487 281 D N 0.654 120.977 120.400 -0.128 0.000 2.378 281 D HA 0.193 4.833 4.640 0.000 0.000 0.238 281 D C -0.891 175.271 176.300 -0.230 0.000 1.180 281 D CA 0.569 54.463 54.000 -0.176 0.000 0.895 281 D CB 0.143 40.805 40.800 -0.230 0.000 1.192 281 D HN 0.555 nan 8.370 nan 0.000 0.438 282 Y N 1.411 121.491 120.300 -0.367 0.000 2.341 282 Y HA 0.215 4.765 4.550 0.000 0.000 0.337 282 Y C -0.601 175.045 175.900 -0.424 0.000 1.014 282 Y CA -0.546 57.378 58.100 -0.292 0.000 1.111 282 Y CB 0.887 39.274 38.460 -0.122 0.000 1.194 282 Y HN 0.277 nan 8.280 nan 0.000 0.462 283 H N 5.956 124.626 119.070 -0.667 0.000 2.887 283 H HA 0.139 4.695 4.556 0.000 0.000 0.300 283 H C 0.653 175.502 175.328 -0.799 0.000 1.038 283 H CA -0.299 55.430 56.048 -0.532 0.000 1.352 283 H CB 1.593 31.215 29.762 -0.233 0.000 1.473 283 H HN 0.960 nan 8.280 nan 0.000 0.503 284 E N 2.377 122.165 120.200 -0.688 0.000 2.209 284 E HA -0.211 4.139 4.350 0.000 0.000 0.196 284 E C 0.755 177.269 176.600 -0.144 0.000 0.993 284 E CA 0.976 57.125 56.400 -0.417 0.000 0.819 284 E CB 0.257 29.877 29.700 -0.134 0.000 0.745 284 E HN 0.524 nan 8.360 nan 0.000 0.477 285 H N -0.272 118.760 119.070 -0.063 0.000 2.491 285 H HA 0.051 4.607 4.556 0.000 0.000 0.290 285 H C 1.329 176.683 175.328 0.043 0.000 1.050 285 H CA 1.093 57.164 56.048 0.039 0.000 1.309 285 H CB -0.039 29.709 29.762 -0.022 0.000 1.392 285 H HN 0.374 nan 8.280 nan 0.000 0.554 286 G N -0.069 108.786 108.800 0.093 0.000 2.584 286 G HA2 -0.270 3.690 3.960 0.000 0.000 0.229 286 G HA3 -0.270 3.690 3.960 0.000 0.000 0.229 286 G C 0.047 174.995 174.900 0.080 0.000 1.320 286 G CA 0.158 45.307 45.100 0.081 0.000 0.891 286 G HN 0.612 nan 8.290 nan 0.000 0.573 287 S N -0.516 115.248 115.700 0.106 0.000 2.592 287 S HA 0.485 4.955 4.470 0.000 0.000 0.271 287 S C 1.514 176.186 174.600 0.121 0.000 1.326 287 S CA 0.300 58.566 58.200 0.110 0.000 1.024 287 S CB 1.667 64.960 63.200 0.154 0.000 0.921 287 S HN 1.882 nan 8.310 nan 0.000 0.527 288 L N 1.522 122.801 121.223 0.094 0.000 2.081 288 L HA -0.032 4.308 4.340 0.000 0.000 0.212 288 L C 1.925 178.880 176.870 0.141 0.000 1.080 288 L CA 1.808 56.711 54.840 0.106 0.000 0.754 288 L CB -1.357 40.763 42.059 0.101 0.000 0.893 288 L HN 0.861 nan 8.230 nan 0.000 0.433 289 F N 0.563 120.517 119.950 0.006 0.000 2.069 289 F HA -0.276 4.251 4.527 0.000 0.000 0.298 289 F C 2.253 177.918 175.800 -0.224 0.000 1.113 289 F CA 2.279 60.216 58.000 -0.105 0.000 1.214 289 F CB -0.487 38.503 39.000 -0.018 0.000 0.978 289 F HN 0.234 nan 8.300 nan 0.000 0.474 290 D N -0.976 119.399 120.400 -0.041 0.000 2.117 290 D HA -0.235 4.405 4.640 0.000 0.000 0.198 290 D C 2.061 178.249 176.300 -0.186 0.000 0.982 290 D CA 1.543 55.449 54.000 -0.156 0.000 0.828 290 D CB -0.820 40.012 40.800 0.053 0.000 0.967 290 D HN 0.419 nan 8.370 nan 0.000 0.464 291 Y N 1.212 121.414 120.300 -0.163 0.000 2.165 291 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 291 Y C 2.076 177.887 175.900 -0.148 0.000 1.155 291 Y CA 1.092 59.139 58.100 -0.088 0.000 1.164 291 Y CB -0.187 38.242 38.460 -0.051 0.000 0.978 291 Y HN -0.125 nan 8.280 nan 0.000 0.513 292 L N 0.533 121.651 121.223 -0.174 0.000 2.156 292 L HA -0.158 4.182 4.340 0.000 0.000 0.208 292 L C 2.017 178.629 176.870 -0.431 0.000 1.095 292 L CA 1.320 56.004 54.840 -0.260 0.000 0.770 292 L CB -1.170 40.810 42.059 -0.131 0.000 0.914 292 L HN 0.311 nan 8.230 nan 0.000 0.439 293 N N -0.791 117.492 118.700 -0.695 0.000 2.270 293 N HA -0.133 4.607 4.740 0.000 0.000 0.181 293 N C 1.888 177.130 175.510 -0.447 0.000 1.016 293 N CA 0.518 53.210 53.050 -0.597 0.000 0.870 293 N CB 0.110 38.150 38.487 -0.746 0.000 0.979 293 N HN 0.190 nan 8.380 nan 0.000 0.431 294 R N -0.077 120.077 120.500 -0.576 0.000 2.173 294 R HA 0.071 4.411 4.340 0.000 0.000 0.208 294 R C -0.150 175.535 176.300 -1.026 0.000 1.035 294 R CA 0.639 56.251 56.100 -0.813 0.000 1.004 294 R CB 0.218 29.882 30.300 -1.060 0.000 0.917 294 R HN 0.153 nan 8.270 nan 0.000 0.462 295 Y N -1.593 118.464 120.300 -0.406 0.000 2.698 295 Y HA 0.360 4.910 4.550 0.000 0.000 0.332 295 Y C 0.492 176.171 175.900 -0.368 0.000 1.119 295 Y CA -1.036 56.810 58.100 -0.424 0.000 1.109 295 Y CB 1.153 39.228 38.460 -0.642 0.000 1.308 295 Y HN -0.167 nan 8.280 nan 0.000 0.499 296 T N -1.744 112.715 114.554 -0.159 0.000 2.907 296 T HA 0.820 5.170 4.350 0.000 0.000 0.290 296 T C -1.462 173.116 174.700 -0.202 0.000 1.066 296 T CA -0.828 61.116 62.100 -0.260 0.000 1.012 296 T CB 1.686 70.250 68.868 -0.507 0.000 1.184 296 T HN 0.670 nan 8.240 nan 0.000 0.522 297 V N -0.098 119.710 119.914 -0.177 0.000 3.114 297 V HA 0.614 4.734 4.120 0.000 0.000 0.308 297 V C -0.041 175.981 176.094 -0.121 0.000 1.168 297 V CA -0.546 61.672 62.300 -0.136 0.000 1.015 297 V CB 2.398 34.165 31.823 -0.093 0.000 1.050 297 V HN 1.259 nan 8.190 nan 0.000 0.433 298 T N 2.706 117.197 114.554 -0.104 0.000 2.802 298 T HA 0.162 4.512 4.350 0.000 0.000 0.305 298 T C 1.127 175.767 174.700 -0.101 0.000 1.053 298 T CA 0.280 62.325 62.100 -0.091 0.000 1.058 298 T CB 1.413 70.233 68.868 -0.079 0.000 0.988 298 T HN 0.557 nan 8.240 nan 0.000 0.539 299 V N 1.288 121.145 119.914 -0.094 0.000 2.407 299 V HA -0.130 3.990 4.120 0.000 0.000 0.248 299 V C 2.552 178.580 176.094 -0.111 0.000 1.055 299 V CA 1.995 64.229 62.300 -0.111 0.000 1.049 299 V CB -0.583 31.185 31.823 -0.092 0.000 0.662 299 V HN 0.925 nan 8.190 nan 0.000 0.455 300 E N 0.290 120.436 120.200 -0.090 0.000 2.051 300 E HA -0.179 4.171 4.350 0.000 0.000 0.192 300 E C 2.284 178.828 176.600 -0.094 0.000 0.991 300 E CA 1.427 57.776 56.400 -0.085 0.000 0.799 300 E CB -0.461 29.198 29.700 -0.068 0.000 0.748 300 E HN 0.555 nan 8.360 nan 0.000 0.449 301 G N 1.683 110.429 108.800 -0.089 0.000 2.446 301 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 301 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 301 G C 1.595 176.433 174.900 -0.103 0.000 1.168 301 G CA 1.080 46.130 45.100 -0.084 0.000 0.771 301 G HN 0.349 nan 8.290 nan 0.000 0.551 302 M N 0.105 119.628 119.600 -0.128 0.000 2.108 302 M HA -0.049 4.431 4.480 0.000 0.000 0.261 302 M C 2.483 178.654 176.300 -0.216 0.000 1.066 302 M CA 1.526 56.721 55.300 -0.175 0.000 1.107 302 M CB -0.261 32.210 32.600 -0.214 0.000 1.356 302 M HN 0.279 nan 8.290 nan 0.000 0.406 303 I N 0.293 120.750 120.570 -0.189 0.000 2.179 303 I HA -0.324 3.846 4.170 0.000 0.000 0.242 303 I C 2.418 178.434 176.117 -0.168 0.000 1.088 303 I CA 1.164 62.349 61.300 -0.190 0.000 1.357 303 I CB -0.687 37.229 38.000 -0.140 0.000 1.051 303 I HN 0.286 nan 8.210 nan 0.000 0.409 304 K N 0.976 121.298 120.400 -0.131 0.000 2.020 304 K HA -0.189 4.131 4.320 0.000 0.000 0.212 304 K C 2.127 178.653 176.600 -0.123 0.000 1.050 304 K CA 1.563 57.784 56.287 -0.110 0.000 0.929 304 K CB -0.700 31.741 32.500 -0.097 0.000 0.714 304 K HN 0.358 nan 8.250 nan 0.000 0.443 305 L N 0.412 121.551 121.223 -0.141 0.000 1.994 305 L HA -0.192 4.148 4.340 0.000 0.000 0.208 305 L C 2.734 179.510 176.870 -0.157 0.000 1.071 305 L CA 1.436 56.194 54.840 -0.137 0.000 0.745 305 L CB -0.774 41.215 42.059 -0.117 0.000 0.892 305 L HN 0.171 nan 8.230 nan 0.000 0.431 306 A N -0.127 122.506 122.820 -0.310 0.000 1.902 306 A HA -0.194 4.126 4.320 0.000 0.000 0.217 306 A C 2.328 179.773 177.584 -0.232 0.000 1.181 306 A CA 1.442 53.131 52.037 -0.581 0.000 0.623 306 A CB -0.736 17.559 19.000 -1.175 0.000 0.818 306 A HN 0.390 nan 8.150 nan 0.000 0.443 307 L N 0.440 121.564 121.223 -0.166 0.000 1.994 307 L HA -0.210 4.130 4.340 0.000 0.000 0.208 307 L C 3.018 179.894 176.870 0.009 0.000 1.071 307 L CA 2.383 57.193 54.840 -0.050 0.000 0.745 307 L CB -0.517 41.506 42.059 -0.059 0.000 0.892 307 L HN 0.635 nan 8.230 nan 0.000 0.431 308 S N -1.508 114.183 115.700 -0.015 0.000 2.353 308 S HA -0.236 4.234 4.470 0.000 0.000 0.222 308 S C 1.835 176.465 174.600 0.049 0.000 1.035 308 S CA 1.943 60.150 58.200 0.012 0.000 1.025 308 S CB -1.120 62.062 63.200 -0.030 0.000 0.902 308 S HN 0.485 nan 8.310 nan 0.000 0.440 309 T N 2.766 117.355 114.554 0.058 0.000 2.720 309 T HA -0.007 4.343 4.350 0.000 0.000 0.268 309 T C 2.216 176.977 174.700 0.103 0.000 1.037 309 T CA 1.628 63.786 62.100 0.097 0.000 1.144 309 T CB -0.970 68.010 68.868 0.186 0.000 0.864 309 T HN 0.673 nan 8.240 nan 0.000 0.444 310 A N 1.322 124.243 122.820 0.168 0.000 1.902 310 A HA -0.097 4.223 4.320 0.000 0.000 0.217 310 A C 2.620 180.231 177.584 0.045 0.000 1.181 310 A CA 1.990 54.098 52.037 0.119 0.000 0.623 310 A CB -0.929 18.189 19.000 0.197 0.000 0.818 310 A HN 0.450 nan 8.150 nan 0.000 0.443 311 S N -0.230 115.512 115.700 0.071 0.000 2.374 311 S HA -0.126 4.344 4.470 0.000 0.000 0.227 311 S C 2.052 176.661 174.600 0.014 0.000 1.037 311 S CA 1.339 59.594 58.200 0.091 0.000 1.024 311 S CB -0.778 62.527 63.200 0.174 0.000 0.861 311 S HN 0.788 nan 8.310 nan 0.000 0.456 312 G N 1.546 110.354 108.800 0.014 0.000 2.414 312 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 312 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 312 G C 1.360 176.177 174.900 -0.138 0.000 1.188 312 G CA 0.814 45.856 45.100 -0.095 0.000 0.783 312 G HN 0.417 nan 8.290 nan 0.000 0.537 313 L N 1.442 122.587 121.223 -0.131 0.000 2.127 313 L HA 0.123 4.463 4.340 0.000 0.000 0.211 313 L C 2.985 179.632 176.870 -0.372 0.000 1.089 313 L CA 1.890 56.563 54.840 -0.278 0.000 0.757 313 L CB -0.578 41.305 42.059 -0.294 0.000 0.899 313 L HN 0.250 nan 8.230 nan 0.000 0.434 314 A N -1.598 121.108 122.820 -0.189 0.000 1.873 314 A HA -0.262 4.058 4.320 0.000 0.000 0.215 314 A C 2.398 179.933 177.584 -0.082 0.000 1.186 314 A CA 1.576 53.550 52.037 -0.105 0.000 0.616 314 A CB -1.012 17.970 19.000 -0.029 0.000 0.823 314 A HN 0.661 nan 8.150 nan 0.000 0.442 315 H N -0.142 118.786 119.070 -0.237 0.000 2.387 315 H HA 0.003 4.559 4.556 0.000 0.000 0.299 315 H C 1.920 177.168 175.328 -0.134 0.000 1.090 315 H CA 1.666 57.560 56.048 -0.256 0.000 1.332 315 H CB -0.122 29.239 29.762 -0.668 0.000 1.386 315 H HN 0.411 nan 8.280 nan 0.000 0.516 316 L N -0.373 120.852 121.223 0.004 0.000 2.027 316 L HA -0.187 4.153 4.340 0.000 0.000 0.206 316 L C 2.538 179.508 176.870 0.166 0.000 1.074 316 L CA 1.304 56.186 54.840 0.071 0.000 0.745 316 L CB -0.447 41.647 42.059 0.058 0.000 0.898 316 L HN 0.414 nan 8.230 nan 0.000 0.433 317 H N -1.598 117.495 119.070 0.038 0.000 2.462 317 H HA -0.061 4.495 4.556 0.000 0.000 0.292 317 H C 1.163 176.529 175.328 0.064 0.000 1.049 317 H CA -0.288 55.811 56.048 0.085 0.000 1.334 317 H CB 0.196 29.989 29.762 0.053 0.000 1.404 317 H HN 0.241 nan 8.280 nan 0.000 0.544 318 M N 2.223 121.876 119.600 0.088 0.000 2.238 318 M HA -0.007 4.473 4.480 0.000 0.000 0.350 318 M C -0.048 176.231 176.300 -0.035 0.000 1.321 318 M CA 0.184 55.481 55.300 -0.005 0.000 1.097 318 M CB 0.681 33.211 32.600 -0.117 0.000 1.713 318 M HN 0.119 nan 8.290 nan 0.000 0.455 319 E N 4.857 125.056 120.200 -0.002 0.000 2.204 319 E HA 0.637 4.987 4.350 0.000 0.000 0.276 319 E C -1.421 175.157 176.600 -0.037 0.000 0.974 319 E CA -0.554 55.836 56.400 -0.016 0.000 0.815 319 E CB 1.179 30.889 29.700 0.017 0.000 1.119 319 E HN 0.750 nan 8.360 nan 0.000 0.393 326 K N -0.694 119.685 120.400 -0.036 0.000 2.551 326 K HA 0.754 5.074 4.320 0.000 0.000 0.269 326 K C -3.092 173.471 176.600 -0.062 0.000 0.949 326 K CA -1.568 54.693 56.287 -0.044 0.000 0.849 326 K CB 2.531 35.016 32.500 -0.025 0.000 1.411 326 K HN 0.519 nan 8.250 nan 0.000 0.432 327 P HA 0.236 nan 4.420 nan 0.000 0.277 327 P C -0.731 176.531 177.300 -0.062 0.000 1.271 327 P CA -0.588 62.454 63.100 -0.097 0.000 0.795 327 P CB 0.916 32.535 31.700 -0.135 0.000 1.101 328 A N 1.028 123.809 122.820 -0.064 0.000 2.340 328 A HA 0.577 4.897 4.320 0.000 0.000 0.268 328 A C 0.152 177.811 177.584 0.125 0.000 1.100 328 A CA -0.429 51.649 52.037 0.069 0.000 0.803 328 A CB -0.423 18.680 19.000 0.171 0.000 1.043 328 A HN 0.465 nan 8.150 nan 0.000 0.488 329 I N 0.749 121.506 120.570 0.311 0.000 2.619 329 I HA 0.545 4.715 4.170 0.000 0.000 0.292 329 I C 0.150 176.515 176.117 0.414 0.000 1.100 329 I CA -0.514 60.982 61.300 0.325 0.000 1.043 329 I CB 2.239 40.308 38.000 0.115 0.000 1.239 329 I HN 0.679 nan 8.210 nan 0.000 0.420 330 A N 3.366 126.376 122.820 0.315 0.000 2.303 330 A HA 0.402 4.722 4.320 0.000 0.000 0.320 330 A C 0.354 178.020 177.584 0.136 0.000 1.192 330 A CA -0.368 51.757 52.037 0.147 0.000 0.821 330 A CB 0.440 19.363 19.000 -0.129 0.000 1.188 330 A HN 0.952 nan 8.150 nan 0.000 0.492 331 H N 1.866 121.005 119.070 0.116 0.000 2.321 331 H HA -0.061 4.495 4.556 0.000 0.000 0.300 331 H C 0.954 176.295 175.328 0.023 0.000 1.087 331 H CA 2.378 58.457 56.048 0.051 0.000 1.319 331 H CB 0.016 29.808 29.762 0.050 0.000 1.379 331 H HN 0.796 nan 8.280 nan 0.000 0.501 332 R N -0.784 119.869 120.500 0.255 0.000 3.954 332 R HA -0.194 4.146 4.340 0.000 0.000 0.422 332 R C -0.703 175.729 176.300 0.220 0.000 1.091 332 R CA 1.082 57.285 56.100 0.172 0.000 1.168 332 R CB -1.890 28.423 30.300 0.023 0.000 1.752 332 R HN 0.540 nan 8.270 nan 0.000 0.547 333 D N 0.000 120.646 120.400 0.410 0.000 3.629 333 D HA 0.206 4.846 4.640 0.000 0.000 0.306 333 D C -0.450 175.865 176.300 0.024 0.000 1.431 333 D CA -0.180 53.966 54.000 0.244 0.000 0.748 333 D CB 0.245 41.178 40.800 0.222 0.000 1.315 333 D HN 0.092 nan 8.370 nan 0.000 0.667 334 L N 1.618 122.717 121.223 -0.205 0.000 2.439 334 L HA 0.383 4.723 4.340 0.000 0.000 0.269 334 L C 0.202 176.810 176.870 -0.437 0.000 1.179 334 L CA 0.533 55.110 54.840 -0.438 0.000 0.828 334 L CB 0.535 42.404 42.059 -0.318 0.000 1.106 334 L HN 0.235 nan 8.230 nan 0.000 0.467 335 K N -0.724 119.416 120.400 -0.434 0.000 2.818 335 K HA 0.086 4.406 4.320 0.000 0.000 0.287 335 K C 0.279 176.773 176.600 -0.177 0.000 1.061 335 K CA -0.206 55.706 56.287 -0.626 0.000 0.858 335 K CB 0.607 32.431 32.500 -1.127 0.000 1.456 335 K HN 0.371 nan 8.250 nan 0.000 0.364 336 S N 0.540 116.273 115.700 0.055 0.000 2.420 336 S HA -0.220 4.250 4.470 0.000 0.000 0.237 336 S C 1.126 175.823 174.600 0.162 0.000 1.023 336 S CA 1.317 59.642 58.200 0.208 0.000 0.991 336 S CB -0.453 63.009 63.200 0.437 0.000 0.792 336 S HN 0.629 nan 8.310 nan 0.000 0.488 337 K N 0.857 121.291 120.400 0.057 0.000 2.418 337 K HA 0.187 4.507 4.320 0.000 0.000 0.195 337 K C 0.560 177.179 176.600 0.033 0.000 1.035 337 K CA 0.514 56.815 56.287 0.024 0.000 1.003 337 K CB -0.080 32.348 32.500 -0.120 0.000 0.793 337 K HN 0.280 nan 8.250 nan 0.000 0.494 338 N N 0.475 119.175 118.700 0.001 0.000 2.251 338 N HA 0.188 4.928 4.740 0.000 0.000 0.217 338 N C -0.587 174.940 175.510 0.029 0.000 1.124 338 N CA 0.238 53.306 53.050 0.031 0.000 0.843 338 N CB 0.595 39.097 38.487 0.025 0.000 1.024 338 N HN 0.075 nan 8.380 nan 0.000 0.501 339 I N 0.849 121.436 120.570 0.028 0.000 2.509 339 I HA 0.364 4.534 4.170 0.000 0.000 0.293 339 I C -0.614 175.510 176.117 0.011 0.000 1.020 339 I CA -0.780 60.530 61.300 0.017 0.000 1.088 339 I CB 2.103 40.111 38.000 0.014 0.000 1.267 339 I HN -0.319 nan 8.210 nan 0.000 0.430 340 L N 5.965 127.170 121.223 -0.031 0.000 2.342 340 L HA 0.656 4.996 4.340 0.000 0.000 0.271 340 L C -0.520 176.225 176.870 -0.208 0.000 1.008 340 L CA -1.040 53.751 54.840 -0.081 0.000 0.818 340 L CB 2.203 44.235 42.059 -0.045 0.000 1.296 340 L HN 0.315 nan 8.230 nan 0.000 0.427 341 V N 2.536 122.302 119.914 -0.247 0.000 2.417 341 V HA 0.438 4.558 4.120 0.000 0.000 0.291 341 V C -0.150 175.776 176.094 -0.281 0.000 1.024 341 V CA -0.540 61.540 62.300 -0.367 0.000 0.861 341 V CB 1.571 32.979 31.823 -0.692 0.000 0.985 341 V HN 0.725 nan 8.190 nan 0.000 0.436 342 K N 4.129 124.355 120.400 -0.291 0.000 2.117 342 K HA 0.372 4.692 4.320 0.000 0.000 0.240 342 K C 0.851 177.481 176.600 0.050 0.000 1.031 342 K CA -0.559 55.638 56.287 -0.151 0.000 0.909 342 K CB 0.815 33.211 32.500 -0.173 0.000 1.097 342 K HN 0.623 nan 8.250 nan 0.000 0.492 343 K N 1.078 121.512 120.400 0.058 0.000 2.103 343 K HA -0.153 4.167 4.320 0.000 0.000 0.207 343 K C 1.167 177.798 176.600 0.053 0.000 1.048 343 K CA 1.670 57.993 56.287 0.061 0.000 0.930 343 K CB -0.106 32.399 32.500 0.008 0.000 0.716 343 K HN 0.523 nan 8.250 nan 0.000 0.444 344 N N -0.145 118.556 118.700 0.001 0.000 2.362 344 N HA 0.004 4.745 4.740 0.000 0.000 0.211 344 N C 0.427 175.902 175.510 -0.058 0.000 1.170 344 N CA 0.818 53.855 53.050 -0.023 0.000 0.828 344 N CB 0.123 38.593 38.487 -0.027 0.000 1.034 344 N HN 0.201 nan 8.380 nan 0.000 0.475 345 G N -0.656 108.092 108.800 -0.087 0.000 2.249 345 G HA2 -0.281 3.679 3.960 0.000 0.000 0.273 345 G HA3 -0.281 3.679 3.960 0.000 0.000 0.273 345 G C -0.147 174.650 174.900 -0.172 0.000 1.036 345 G CA 0.893 45.895 45.100 -0.162 0.000 0.824 345 G HN 0.538 nan 8.290 nan 0.000 0.504 346 T N -1.278 113.176 114.554 -0.167 0.000 2.938 346 T HA 0.697 5.047 4.350 0.000 0.000 0.285 346 T C 0.299 174.887 174.700 -0.187 0.000 1.028 346 T CA -0.170 61.842 62.100 -0.146 0.000 1.005 346 T CB 2.214 71.017 68.868 -0.109 0.000 1.157 346 T HN 0.385 nan 8.240 nan 0.000 0.550 347 C N 1.165 120.381 119.300 -0.140 0.000 2.822 347 C HA 0.911 5.371 4.460 0.000 0.000 0.341 347 C C -0.375 174.555 174.990 -0.099 0.000 1.301 347 C CA -0.794 58.140 59.018 -0.140 0.000 1.706 347 C CB 0.887 28.577 27.740 -0.084 0.000 2.178 347 C HN 1.190 nan 8.230 nan 0.000 0.481 348 C N 1.170 120.419 119.300 -0.085 0.000 2.871 348 C HA 0.577 5.037 4.460 0.000 0.000 0.378 348 C C -0.711 174.293 174.990 0.024 0.000 1.052 348 C CA -0.825 58.184 59.018 -0.014 0.000 1.250 348 C CB -1.028 26.701 27.740 -0.019 0.000 1.689 348 C HN 0.739 nan 8.230 nan 0.000 0.506 349 I N 2.518 123.122 120.570 0.057 0.000 2.938 349 I HA 0.530 4.700 4.170 0.000 0.000 0.285 349 I C 0.826 177.027 176.117 0.139 0.000 1.182 349 I CA 0.861 62.208 61.300 0.077 0.000 1.388 349 I CB 0.375 38.430 38.000 0.092 0.000 1.390 349 I HN 1.160 nan 8.210 nan 0.000 0.600 350 A N 3.250 126.180 122.820 0.183 0.000 2.602 350 A HA 0.553 4.873 4.320 0.000 0.000 0.290 350 A C -0.629 177.088 177.584 0.221 0.000 1.114 350 A CA -0.441 51.712 52.037 0.193 0.000 0.683 350 A CB 1.476 20.561 19.000 0.142 0.000 1.281 350 A HN 0.825 nan 8.150 nan 0.000 0.416 351 D N -0.270 120.207 120.400 0.129 0.000 4.248 351 D HA -0.109 4.531 4.640 0.000 0.000 0.248 351 D C -0.542 175.691 176.300 -0.110 0.000 1.056 351 D CA 0.695 54.722 54.000 0.045 0.000 1.191 351 D CB -0.774 40.080 40.800 0.090 0.000 0.870 351 D HN 0.553 nan 8.370 nan 0.000 0.410 352 L N 1.840 122.983 121.223 -0.132 0.000 2.872 352 L HA 0.288 4.628 4.340 0.000 0.000 0.245 352 L C 2.418 179.186 176.870 -0.169 0.000 1.211 352 L CA 0.223 54.890 54.840 -0.288 0.000 1.013 352 L CB 0.388 42.234 42.059 -0.355 0.000 1.326 352 L HN 0.382 nan 8.230 nan 0.000 0.525 353 G N 0.595 109.366 108.800 -0.049 0.000 2.448 353 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 353 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 353 G C 1.339 176.249 174.900 0.017 0.000 1.127 353 G CA 0.585 45.713 45.100 0.047 0.000 0.766 353 G HN 0.377 nan 8.290 nan 0.000 0.552 354 L N 0.206 121.401 121.223 -0.047 0.000 2.693 354 L HA 0.409 4.749 4.340 0.000 0.000 0.235 354 L C 1.665 178.467 176.870 -0.113 0.000 1.127 354 L CA -0.399 54.411 54.840 -0.049 0.000 0.914 354 L CB 0.107 42.152 42.059 -0.022 0.000 1.193 354 L HN 0.166 nan 8.230 nan 0.000 0.502 355 A N 1.276 123.998 122.820 -0.163 0.000 2.583 355 A HA 0.275 4.595 4.320 0.000 0.000 0.231 355 A C 0.106 177.619 177.584 -0.118 0.000 1.065 355 A CA 0.212 52.154 52.037 -0.159 0.000 0.760 355 A CB 0.068 18.952 19.000 -0.192 0.000 1.001 355 A HN 0.142 nan 8.150 nan 0.000 0.509 356 V N 0.273 120.133 119.914 -0.091 0.000 2.604 356 V HA 0.780 4.900 4.120 0.000 0.000 0.305 356 V C -0.181 175.955 176.094 0.070 0.000 1.043 356 V CA -1.069 61.191 62.300 -0.066 0.000 0.888 356 V CB 1.556 33.227 31.823 -0.252 0.000 0.995 356 V HN 0.937 nan 8.190 nan 0.000 0.429 357 R N 1.446 121.940 120.500 -0.010 0.000 2.598 357 R HA 0.632 4.972 4.340 0.000 0.000 0.279 357 R C -1.224 174.938 176.300 -0.230 0.000 0.984 357 R CA -0.785 55.260 56.100 -0.092 0.000 0.999 357 R CB 1.584 31.823 30.300 -0.102 0.000 1.114 357 R HN 0.997 nan 8.270 nan 0.000 0.493 358 H N 0.491 119.206 119.070 -0.592 0.000 2.823 358 H HA 0.182 4.738 4.556 0.000 0.000 0.332 358 H C -1.641 173.445 175.328 -0.403 0.000 0.980 358 H CA -0.764 54.856 56.048 -0.713 0.000 1.286 358 H CB 1.149 29.904 29.762 -1.679 0.000 1.541 358 H HN 0.460 nan 8.280 nan 0.000 0.521 359 D N 3.006 122.989 120.400 -0.695 0.000 2.396 359 D HA 0.124 4.764 4.640 0.000 0.000 0.225 359 D C 0.951 176.836 176.300 -0.691 0.000 1.121 359 D CA 0.222 53.918 54.000 -0.506 0.000 0.853 359 D CB 1.047 41.674 40.800 -0.288 0.000 1.043 359 D HN 0.583 nan 8.370 nan 0.000 0.500 360 S N 3.053 118.421 115.700 -0.553 0.000 2.356 360 S HA -0.230 4.240 4.470 0.000 0.000 0.223 360 S C 2.117 176.616 174.600 -0.168 0.000 1.032 360 S CA 0.695 58.715 58.200 -0.301 0.000 1.005 360 S CB -0.470 62.692 63.200 -0.064 0.000 0.867 360 S HN 0.477 nan 8.310 nan 0.000 0.449 361 A N 0.795 123.530 122.820 -0.142 0.000 2.272 361 A HA 0.085 4.405 4.320 0.000 0.000 0.213 361 A C 1.779 179.311 177.584 -0.087 0.000 1.183 361 A CA 1.570 53.553 52.037 -0.090 0.000 0.719 361 A CB -0.758 18.195 19.000 -0.078 0.000 0.771 361 A HN 0.618 nan 8.150 nan 0.000 0.484 362 T N -2.085 112.395 114.554 -0.122 0.000 3.131 362 T HA 0.162 4.512 4.350 0.000 0.000 0.283 362 T C 0.018 174.668 174.700 -0.083 0.000 0.906 362 T CA 0.252 62.298 62.100 -0.091 0.000 0.882 362 T CB 0.102 68.912 68.868 -0.096 0.000 1.208 362 T HN 0.502 nan 8.240 nan 0.000 0.561 363 D N 2.972 123.294 120.400 -0.129 0.000 2.735 363 D HA -0.143 4.497 4.640 0.000 0.000 0.235 363 D C -0.155 176.143 176.300 -0.004 0.000 1.175 363 D CA 1.252 55.230 54.000 -0.037 0.000 0.683 363 D CB -0.961 39.878 40.800 0.065 0.000 1.008 363 D HN 0.565 nan 8.370 nan 0.000 0.416 364 T N -0.771 113.711 114.554 -0.119 0.000 2.900 364 T HA 0.672 5.022 4.350 0.000 0.000 0.295 364 T C 0.421 175.108 174.700 -0.023 0.000 1.044 364 T CA -0.951 61.129 62.100 -0.033 0.000 0.995 364 T CB 1.807 70.641 68.868 -0.058 0.000 1.072 364 T HN 0.586 nan 8.240 nan 0.000 0.473 365 I N -0.575 120.036 120.570 0.069 0.000 2.531 365 I HA 0.420 4.590 4.170 0.000 0.000 0.283 365 I C -0.988 175.165 176.117 0.060 0.000 1.083 365 I CA -1.082 60.266 61.300 0.081 0.000 1.071 365 I CB 1.534 39.677 38.000 0.238 0.000 1.210 365 I HN 0.580 nan 8.210 nan 0.000 0.450 366 D N 6.554 126.963 120.400 0.015 0.000 2.376 366 D HA 0.042 4.682 4.640 0.000 0.000 0.278 366 D C 0.285 176.610 176.300 0.042 0.000 1.384 366 D CA 0.127 54.142 54.000 0.025 0.000 1.033 366 D CB 0.767 41.573 40.800 0.009 0.000 1.102 366 D HN 0.719 nan 8.370 nan 0.000 0.530 372 R N 1.357 121.927 120.500 0.117 0.000 2.401 372 R HA 0.398 4.738 4.340 0.000 0.000 0.299 372 R C -0.079 176.249 176.300 0.045 0.000 1.064 372 R CA -0.007 56.130 56.100 0.062 0.000 1.000 372 R CB 0.925 31.261 30.300 0.060 0.000 0.973 372 R HN 0.053 nan 8.270 nan 0.000 0.438 373 V N -0.251 119.672 119.914 0.016 0.000 3.155 373 V HA 0.972 5.092 4.120 0.000 0.000 0.313 373 V C 0.368 176.498 176.094 0.061 0.000 1.162 373 V CA -0.254 62.063 62.300 0.028 0.000 1.048 373 V CB 1.214 33.022 31.823 -0.026 0.000 1.092 373 V HN 1.266 nan 8.190 nan 0.000 0.447 374 G N 0.161 109.007 108.800 0.076 0.000 2.663 374 G HA2 0.062 4.022 3.960 0.000 0.000 0.686 374 G HA3 0.062 4.022 3.960 0.000 0.000 0.686 374 G C -0.383 174.581 174.900 0.107 0.000 1.288 374 G CA -0.394 44.765 45.100 0.097 0.000 0.836 374 G HN 1.492 nan 8.290 nan 0.000 0.584 375 T N 1.888 116.513 114.554 0.117 0.000 2.829 375 T HA 0.258 4.608 4.350 0.000 0.000 0.293 375 T C 1.787 176.605 174.700 0.197 0.000 0.970 375 T CA 0.664 62.853 62.100 0.147 0.000 1.168 375 T CB 1.053 70.013 68.868 0.153 0.000 0.911 375 T HN 0.681 nan 8.240 nan 0.000 0.535 376 K N 2.853 123.345 120.400 0.155 0.000 2.015 376 K HA -0.173 4.147 4.320 0.000 0.000 0.216 376 K C 2.289 178.998 176.600 0.182 0.000 1.052 376 K CA 1.425 57.794 56.287 0.137 0.000 0.937 376 K CB -0.223 32.331 32.500 0.090 0.000 0.719 376 K HN 0.494 nan 8.250 nan 0.000 0.446 377 R N -0.541 120.080 120.500 0.203 0.000 2.174 377 R HA -0.216 4.124 4.340 0.000 0.000 0.253 377 R C 1.126 177.530 176.300 0.174 0.000 1.165 377 R CA 1.766 57.973 56.100 0.178 0.000 0.984 377 R CB -0.180 30.201 30.300 0.136 0.000 0.873 377 R HN 0.318 nan 8.270 nan 0.000 0.456 378 Y N -0.474 119.931 120.300 0.175 0.000 2.458 378 Y HA 0.263 4.813 4.550 0.000 0.000 0.256 378 Y C 0.427 176.520 175.900 0.322 0.000 1.159 378 Y CA -0.315 57.915 58.100 0.217 0.000 1.261 378 Y CB 0.237 38.779 38.460 0.138 0.000 1.119 378 Y HN -0.064 nan 8.280 nan 0.000 0.524 379 M N 0.942 120.753 119.600 0.352 0.000 2.251 379 M HA 0.156 4.636 4.480 0.000 0.000 0.343 379 M C 0.766 177.124 176.300 0.097 0.000 1.245 379 M CA 0.041 55.467 55.300 0.211 0.000 1.061 379 M CB 0.382 33.048 32.600 0.110 0.000 1.723 379 M HN 0.236 nan 8.290 nan 0.000 0.449 380 A N 5.394 128.170 122.820 -0.074 0.000 2.346 380 A HA 0.303 4.623 4.320 0.000 0.000 0.252 380 A C -1.762 175.554 177.584 -0.447 0.000 1.089 380 A CA -1.265 50.405 52.037 -0.612 0.000 0.797 380 A CB -0.350 18.452 19.000 -0.329 0.000 1.047 380 A HN 0.605 nan 8.150 nan 0.000 0.494 381 P HA -0.167 nan 4.420 nan 0.000 0.214 381 P C 0.832 178.026 177.300 -0.177 0.000 1.163 381 P CA 1.868 64.800 63.100 -0.281 0.000 0.883 381 P CB 0.020 31.579 31.700 -0.235 0.000 0.788 382 E N -0.651 119.452 120.200 -0.162 0.000 2.130 382 E HA -0.143 4.207 4.350 0.000 0.000 0.196 382 E C 1.927 178.465 176.600 -0.103 0.000 0.998 382 E CA 1.102 57.431 56.400 -0.119 0.000 0.806 382 E CB -1.376 28.252 29.700 -0.120 0.000 0.738 382 E HN 0.081 nan 8.360 nan 0.000 0.459 383 V N 0.758 120.610 119.914 -0.103 0.000 2.379 383 V HA -0.197 3.923 4.120 0.000 0.000 0.245 383 V C 2.201 178.267 176.094 -0.046 0.000 1.044 383 V CA 1.357 63.623 62.300 -0.057 0.000 1.036 383 V CB -0.455 31.353 31.823 -0.025 0.000 0.664 383 V HN 0.224 nan 8.190 nan 0.000 0.453 384 L N 1.075 122.256 121.223 -0.069 0.000 1.994 384 L HA -0.194 4.146 4.340 0.000 0.000 0.208 384 L C 2.339 179.177 176.870 -0.053 0.000 1.071 384 L CA 2.194 56.999 54.840 -0.058 0.000 0.745 384 L CB -0.798 41.211 42.059 -0.085 0.000 0.892 384 L HN 0.562 nan 8.230 nan 0.000 0.431 385 D N -2.253 118.108 120.400 -0.066 0.000 2.347 385 D HA -0.197 4.443 4.640 0.000 0.000 0.215 385 D C 0.802 177.075 176.300 -0.044 0.000 0.976 385 D CA 0.485 54.452 54.000 -0.055 0.000 0.884 385 D CB -0.190 40.573 40.800 -0.061 0.000 0.915 385 D HN 0.242 nan 8.370 nan 0.000 0.526 386 D N -0.666 119.707 120.400 -0.044 0.000 3.017 386 D HA -0.187 4.453 4.640 0.000 0.000 0.220 386 D C 0.581 176.854 176.300 -0.045 0.000 1.141 386 D CA 1.038 55.017 54.000 -0.035 0.000 0.848 386 D CB -1.505 39.283 40.800 -0.019 0.000 1.102 386 D HN 0.415 nan 8.370 nan 0.000 0.427 387 S N -0.717 114.947 115.700 -0.059 0.000 2.575 387 S HA 0.134 4.604 4.470 0.000 0.000 0.215 387 S C 1.189 175.738 174.600 -0.085 0.000 0.966 387 S CA -0.388 57.773 58.200 -0.064 0.000 0.911 387 S CB 0.303 63.466 63.200 -0.062 0.000 0.780 387 S HN 0.491 nan 8.310 nan 0.000 0.514 388 I N 2.751 123.261 120.570 -0.099 0.000 2.692 388 I HA 0.081 4.251 4.170 0.000 0.000 0.284 388 I C 0.166 176.185 176.117 -0.163 0.000 1.159 388 I CA -0.107 61.106 61.300 -0.145 0.000 1.423 388 I CB 0.532 38.429 38.000 -0.171 0.000 1.380 388 I HN 0.291 nan 8.210 nan 0.000 0.580 389 N N 7.684 126.257 118.700 -0.211 0.000 2.558 389 N HA 0.208 4.948 4.740 0.000 0.000 0.233 389 N C 0.215 175.552 175.510 -0.288 0.000 1.038 389 N CA -0.634 52.272 53.050 -0.240 0.000 0.934 389 N CB 0.634 38.934 38.487 -0.312 0.000 1.175 389 N HN 0.698 nan 8.380 nan 0.000 0.512 390 M N 2.300 121.781 119.600 -0.199 0.000 2.704 390 M HA -0.031 4.449 4.480 0.000 0.000 0.215 390 M C 1.648 177.977 176.300 0.048 0.000 1.156 390 M CA 0.512 55.735 55.300 -0.128 0.000 1.002 390 M CB -0.081 32.591 32.600 0.120 0.000 1.781 390 M HN 0.475 nan 8.290 nan 0.000 0.486 391 K N 0.136 120.504 120.400 -0.054 0.000 2.335 391 K HA 0.058 4.378 4.320 0.000 0.000 0.195 391 K C -0.167 176.534 176.600 0.169 0.000 1.058 391 K CA 0.344 56.652 56.287 0.035 0.000 0.988 391 K CB 0.514 32.966 32.500 -0.081 0.000 0.880 391 K HN 0.396 nan 8.250 nan 0.000 0.513 392 H N 0.001 119.070 119.070 -0.001 0.000 2.597 392 H HA 0.049 4.605 4.556 0.000 0.000 0.303 392 H C 0.072 175.387 175.328 -0.022 0.000 1.057 392 H CA -0.770 55.271 56.048 -0.011 0.000 1.261 392 H CB 0.986 30.708 29.762 -0.066 0.000 1.397 392 H HN 0.065 nan 8.280 nan 0.000 0.461 393 F N 3.065 123.029 119.950 0.023 0.000 2.154 393 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 393 F C 2.017 177.809 175.800 -0.013 0.000 1.087 393 F CA 1.526 59.551 58.000 0.042 0.000 1.274 393 F CB 0.113 38.894 39.000 -0.365 0.000 1.009 393 F HN 0.561 nan 8.300 nan 0.000 0.485 394 E N 0.233 120.341 120.200 -0.152 0.000 2.171 394 E HA -0.193 4.157 4.350 0.000 0.000 0.197 394 E C 2.390 178.817 176.600 -0.290 0.000 0.997 394 E CA 1.377 57.636 56.400 -0.235 0.000 0.810 394 E CB -0.604 29.026 29.700 -0.116 0.000 0.738 394 E HN 0.431 nan 8.360 nan 0.000 0.467 395 S N 0.477 115.988 115.700 -0.314 0.000 2.374 395 S HA -0.169 4.301 4.470 0.000 0.000 0.227 395 S C 1.838 176.171 174.600 -0.445 0.000 1.037 395 S CA 1.352 59.312 58.200 -0.401 0.000 1.024 395 S CB -0.507 62.354 63.200 -0.565 0.000 0.861 395 S HN 0.270 nan 8.310 nan 0.000 0.456 396 F N 1.616 121.385 119.950 -0.302 0.000 2.146 396 F HA -0.022 4.505 4.527 0.000 0.000 0.298 396 F C 2.442 178.021 175.800 -0.369 0.000 1.096 396 F CA 0.806 58.611 58.000 -0.324 0.000 1.275 396 F CB -0.332 38.417 39.000 -0.418 0.000 1.008 396 F HN 0.048 nan 8.300 nan 0.000 0.480 397 K N 0.349 120.486 120.400 -0.439 0.000 2.063 397 K HA -0.191 4.129 4.320 0.000 0.000 0.208 397 K C 2.122 178.618 176.600 -0.173 0.000 1.048 397 K CA 1.563 57.496 56.287 -0.590 0.000 0.928 397 K CB -0.267 31.812 32.500 -0.702 0.000 0.713 397 K HN 0.242 nan 8.250 nan 0.000 0.442 398 R N 0.305 120.726 120.500 -0.131 0.000 2.081 398 R HA -0.095 4.245 4.340 0.000 0.000 0.235 398 R C 2.400 178.731 176.300 0.051 0.000 1.131 398 R CA 1.295 57.382 56.100 -0.023 0.000 0.960 398 R CB -0.396 29.877 30.300 -0.045 0.000 0.856 398 R HN 0.190 nan 8.270 nan 0.000 0.436 399 A N 1.370 124.207 122.820 0.029 0.000 1.972 399 A HA -0.204 4.116 4.320 0.000 0.000 0.219 399 A C 1.495 179.195 177.584 0.194 0.000 1.169 399 A CA 1.781 53.879 52.037 0.103 0.000 0.635 399 A CB -0.374 18.671 19.000 0.074 0.000 0.810 399 A HN 0.170 nan 8.150 nan 0.000 0.446 400 D N 0.083 120.583 120.400 0.165 0.000 2.117 400 D HA -0.132 4.508 4.640 0.000 0.000 0.197 400 D C 1.904 178.292 176.300 0.147 0.000 0.987 400 D CA 1.033 55.146 54.000 0.189 0.000 0.829 400 D CB -0.225 40.761 40.800 0.310 0.000 0.961 400 D HN 0.340 nan 8.370 nan 0.000 0.460 401 I N 0.398 121.056 120.570 0.146 0.000 2.179 401 I HA -0.272 3.898 4.170 0.000 0.000 0.242 401 I C 2.374 178.537 176.117 0.077 0.000 1.088 401 I CA 0.963 62.298 61.300 0.060 0.000 1.357 401 I CB -1.373 36.660 38.000 0.054 0.000 1.051 401 I HN 0.110 nan 8.210 nan 0.000 0.409 402 Y N 2.219 122.564 120.300 0.075 0.000 2.114 402 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 402 Y C 2.573 178.601 175.900 0.214 0.000 1.165 402 Y CA 2.357 60.560 58.100 0.172 0.000 1.148 402 Y CB -0.280 38.276 38.460 0.161 0.000 0.972 402 Y HN 0.110 nan 8.280 nan 0.000 0.504 403 A N 0.569 123.488 122.820 0.165 0.000 1.930 403 A HA -0.186 4.134 4.320 0.000 0.000 0.217 403 A C 2.448 180.075 177.584 0.071 0.000 1.175 403 A CA 1.547 53.665 52.037 0.136 0.000 0.627 403 A CB -0.895 18.262 19.000 0.263 0.000 0.815 403 A HN 0.698 nan 8.150 nan 0.000 0.443 404 M N -0.061 119.518 119.600 -0.035 0.000 2.279 404 M HA -0.094 4.386 4.480 0.000 0.000 0.264 404 M C 1.890 177.987 176.300 -0.339 0.000 1.062 404 M CA 1.644 56.832 55.300 -0.187 0.000 1.099 404 M CB -0.308 32.107 32.600 -0.308 0.000 1.394 404 M HN 0.402 nan 8.290 nan 0.000 0.426 405 G N 0.700 109.360 108.800 -0.233 0.000 2.394 405 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 405 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 405 G C 1.375 176.416 174.900 0.235 0.000 1.165 405 G CA 0.539 45.515 45.100 -0.206 0.000 0.784 405 G HN 0.464 nan 8.290 nan 0.000 0.535 406 L N 0.437 121.832 121.223 0.288 0.000 2.127 406 L HA -0.103 4.237 4.340 0.000 0.000 0.211 406 L C 2.933 180.053 176.870 0.416 0.000 1.089 406 L CA 0.461 55.445 54.840 0.240 0.000 0.757 406 L CB -0.551 41.393 42.059 -0.192 0.000 0.899 406 L HN 0.091 nan 8.230 nan 0.000 0.434 407 V N -0.565 119.577 119.914 0.381 0.000 2.307 407 V HA -0.268 3.852 4.120 0.000 0.000 0.245 407 V C 2.256 178.654 176.094 0.506 0.000 1.045 407 V CA 1.768 64.330 62.300 0.437 0.000 1.024 407 V CB -0.593 31.425 31.823 0.326 0.000 0.651 407 V HN 0.293 nan 8.190 nan 0.000 0.449 408 F N -1.328 118.729 119.950 0.179 0.000 2.202 408 F HA -0.283 4.244 4.527 0.000 0.000 0.301 408 F C 2.293 178.181 175.800 0.148 0.000 1.082 408 F CA 1.677 59.731 58.000 0.090 0.000 1.313 408 F CB -0.280 38.719 39.000 -0.002 0.000 1.024 408 F HN 0.325 nan 8.300 nan 0.000 0.495 409 W N 1.912 123.415 121.300 0.338 0.000 2.355 409 W HA -0.190 4.470 4.660 0.000 0.000 0.309 409 W C 2.172 178.877 176.519 0.311 0.000 1.206 409 W CA 1.865 59.441 57.345 0.385 0.000 1.284 409 W CB -0.416 29.344 29.460 0.500 0.000 1.145 409 W HN -0.005 nan 8.180 nan 0.000 0.502 410 E N 0.029 120.476 120.200 0.412 0.000 2.160 410 E HA -0.245 4.105 4.350 0.000 0.000 0.195 410 E C 2.081 178.725 176.600 0.074 0.000 0.991 410 E CA 1.730 58.235 56.400 0.176 0.000 0.810 410 E CB -0.408 29.562 29.700 0.451 0.000 0.742 410 E HN 0.414 nan 8.360 nan 0.000 0.466 411 I N 1.041 121.667 120.570 0.093 0.000 2.162 411 I HA -0.195 3.975 4.170 0.000 0.000 0.238 411 I C 2.621 178.651 176.117 -0.145 0.000 1.076 411 I CA 0.827 62.125 61.300 -0.004 0.000 1.353 411 I CB -0.433 37.543 38.000 -0.040 0.000 1.063 411 I HN 0.054 nan 8.210 nan 0.000 0.408 412 A N 0.728 123.378 122.820 -0.284 0.000 1.986 412 A HA -0.271 4.049 4.320 0.000 0.000 0.220 412 A C 2.380 179.731 177.584 -0.389 0.000 1.171 412 A CA 1.800 53.499 52.037 -0.563 0.000 0.640 412 A CB -0.785 17.542 19.000 -1.121 0.000 0.811 412 A HN 0.336 nan 8.150 nan 0.000 0.451 413 R N -0.616 119.788 120.500 -0.160 0.000 2.127 413 R HA -0.077 4.263 4.340 0.000 0.000 0.238 413 R C 1.383 177.691 176.300 0.012 0.000 1.134 413 R CA 1.320 57.434 56.100 0.023 0.000 0.975 413 R CB -0.078 30.009 30.300 -0.354 0.000 0.865 413 R HN 0.413 nan 8.270 nan 0.000 0.447 414 R N -0.859 119.614 120.500 -0.045 0.000 2.466 414 R HA 0.095 4.435 4.340 0.000 0.000 0.279 414 R C -0.191 176.060 176.300 -0.082 0.000 0.976 414 R CA -0.084 55.996 56.100 -0.033 0.000 1.081 414 R CB 0.250 30.527 30.300 -0.038 0.000 1.215 414 R HN 0.110 nan 8.270 nan 0.000 0.546 415 C N 2.311 121.556 119.300 -0.093 0.000 2.252 415 C HA 0.248 4.708 4.460 0.000 0.000 0.342 415 C C 0.943 175.905 174.990 -0.048 0.000 1.110 415 C CA -0.345 58.600 59.018 -0.121 0.000 1.581 415 C CB -0.828 26.787 27.740 -0.209 0.000 2.087 415 C HN 0.324 nan 8.230 nan 0.000 0.500 416 S N 6.155 121.820 115.700 -0.058 0.000 2.422 416 S HA 0.524 4.994 4.470 0.000 0.000 0.283 416 S C -0.330 174.278 174.600 0.013 0.000 1.163 416 S CA -0.385 57.828 58.200 0.021 0.000 1.054 416 S CB -0.166 62.977 63.200 -0.094 0.000 0.967 416 S HN 0.707 nan 8.310 nan 0.000 0.499 417 I N 4.580 125.176 120.570 0.044 0.000 2.359 417 I HA 0.404 4.574 4.170 0.000 0.000 0.284 417 I C 1.004 177.144 176.117 0.039 0.000 1.018 417 I CA -0.620 60.693 61.300 0.021 0.000 1.173 417 I CB 1.083 39.091 38.000 0.014 0.000 1.326 417 I HN 0.878 nan 8.210 nan 0.000 0.462 418 G N 4.398 113.215 108.800 0.029 0.000 2.353 418 G HA2 -0.104 3.856 3.960 0.000 0.000 0.294 418 G HA3 -0.104 3.856 3.960 0.000 0.000 0.294 418 G C 1.001 175.931 174.900 0.050 0.000 1.077 418 G CA 0.385 45.503 45.100 0.030 0.000 1.098 418 G HN 1.383 nan 8.290 nan 0.000 0.511 419 G N -0.821 108.027 108.800 0.079 0.000 2.284 419 G HA2 -0.265 3.696 3.960 0.000 0.000 0.268 419 G HA3 -0.265 3.696 3.960 0.000 0.000 0.268 419 G C 0.827 175.811 174.900 0.141 0.000 0.980 419 G CA 1.173 46.347 45.100 0.123 0.000 0.631 419 G HN 2.364 nan 8.290 nan 0.000 0.548 420 I N -0.379 120.252 120.570 0.101 0.000 2.325 420 I HA 0.752 4.922 4.170 0.000 0.000 0.291 420 I C 0.194 176.381 176.117 0.115 0.000 1.019 420 I CA -0.708 60.608 61.300 0.026 0.000 1.302 420 I CB 0.867 38.882 38.000 0.025 0.000 1.401 420 I HN 0.413 nan 8.210 nan 0.000 0.485 421 H N 2.509 121.588 119.070 0.016 0.000 3.060 421 H HA 0.479 5.035 4.556 0.000 0.000 0.330 421 H C -1.567 173.762 175.328 0.003 0.000 1.305 421 H CA -0.939 55.121 56.048 0.020 0.000 1.209 421 H CB 0.827 30.586 29.762 -0.005 0.000 1.913 421 H HN 0.578 nan 8.280 nan 0.000 0.534 422 E N 0.937 121.186 120.200 0.081 0.000 2.312 422 E HA 0.198 4.548 4.350 0.000 0.000 0.259 422 E C -0.318 176.293 176.600 0.019 0.000 1.122 422 E CA -0.442 55.950 56.400 -0.013 0.000 0.922 422 E CB 0.601 30.276 29.700 -0.041 0.000 1.109 422 E HN 0.404 nan 8.360 nan 0.000 0.442 423 D N 0.399 120.765 120.400 -0.055 0.000 2.304 423 D HA 0.011 4.651 4.640 0.000 0.000 0.247 423 D C -0.309 175.924 176.300 -0.112 0.000 1.089 423 D CA -0.257 53.717 54.000 -0.042 0.000 0.910 423 D CB 0.418 41.173 40.800 -0.076 0.000 1.199 423 D HN 0.347 nan 8.370 nan 0.000 0.426 424 Y N 1.530 121.752 120.300 -0.130 0.000 2.712 424 Y HA -0.014 4.536 4.550 0.000 0.000 0.333 424 Y C -0.274 175.521 175.900 -0.175 0.000 1.225 424 Y CA 0.783 58.788 58.100 -0.158 0.000 1.499 424 Y CB 0.390 38.738 38.460 -0.187 0.000 1.288 424 Y HN 0.119 nan 8.280 nan 0.000 0.575 425 Q N 5.737 124.696 119.800 -1.401 0.000 2.353 425 Q HA 0.355 4.695 4.340 0.000 0.000 0.275 425 Q C -1.176 174.485 176.000 -0.566 0.000 1.029 425 Q CA -0.787 54.467 55.803 -0.916 0.000 0.848 425 Q CB 2.311 30.502 28.738 -0.913 0.000 1.390 425 Q HN 0.837 nan 8.270 nan 0.000 0.401 426 L N 2.517 123.691 121.223 -0.082 0.000 2.453 426 L HA 0.348 4.688 4.340 0.000 0.000 0.261 426 L C -1.976 175.053 176.870 0.264 0.000 1.179 426 L CA -1.594 53.381 54.840 0.226 0.000 0.813 426 L CB 0.291 42.526 42.059 0.293 0.000 1.110 426 L HN 0.248 nan 8.230 nan 0.000 0.466 427 P HA -0.013 nan 4.420 nan 0.000 0.269 427 P C -0.908 176.088 177.300 -0.506 0.000 1.209 427 P CA 0.246 62.966 63.100 -0.634 0.000 0.776 427 P CB 0.086 31.204 31.700 -0.970 0.000 0.876 428 Y N -0.519 119.506 120.300 -0.460 0.000 3.825 428 Y HA -0.310 4.240 4.550 0.000 0.000 0.221 428 Y C 1.192 176.951 175.900 -0.236 0.000 1.195 428 Y CA -0.145 57.730 58.100 -0.375 0.000 1.699 428 Y CB -2.756 35.520 38.460 -0.307 0.000 1.531 428 Y HN 0.500 nan 8.280 nan 0.000 0.640 429 Y N -0.133 120.164 120.300 -0.006 0.000 2.421 429 Y HA -0.027 4.523 4.550 0.000 0.000 0.292 429 Y C 1.470 177.391 175.900 0.035 0.000 1.136 429 Y CA 1.360 59.483 58.100 0.039 0.000 1.255 429 Y CB -0.307 38.190 38.460 0.062 0.000 0.991 429 Y HN 0.302 nan 8.280 nan 0.000 0.552 430 D N -0.298 119.664 120.400 -0.729 0.000 2.379 430 D HA 0.060 4.700 4.640 0.000 0.000 0.208 430 D C 1.058 177.213 176.300 -0.242 0.000 1.065 430 D CA 0.341 54.066 54.000 -0.458 0.000 0.848 430 D CB -0.441 39.958 40.800 -0.668 0.000 0.949 430 D HN 0.498 nan 8.370 nan 0.000 0.509 431 L N -0.106 120.991 121.223 -0.210 0.000 2.766 431 L HA 0.419 4.759 4.340 0.000 0.000 0.242 431 L C -0.113 176.684 176.870 -0.122 0.000 1.136 431 L CA -0.368 54.375 54.840 -0.162 0.000 0.933 431 L CB 1.345 43.282 42.059 -0.202 0.000 1.241 431 L HN -0.001 nan 8.230 nan 0.000 0.522 432 V N -0.297 119.572 119.914 -0.075 0.000 3.023 432 V HA 0.437 4.557 4.120 0.000 0.000 0.294 432 V C -2.456 173.641 176.094 0.004 0.000 1.324 432 V CA -1.294 60.980 62.300 -0.044 0.000 0.979 432 V CB 2.854 34.641 31.823 -0.060 0.000 1.093 432 V HN -0.101 nan 8.190 nan 0.000 0.434 433 P HA 0.250 nan 4.420 nan 0.000 0.269 433 P C -0.581 176.749 177.300 0.050 0.000 1.217 433 P CA 0.118 63.236 63.100 0.031 0.000 0.783 433 P CB 0.337 32.048 31.700 0.019 0.000 0.898 434 S N 1.712 117.450 115.700 0.063 0.000 2.549 434 S HA 0.010 4.480 4.470 0.000 0.000 0.286 434 S C 0.362 174.998 174.600 0.059 0.000 1.314 434 S CA 0.356 58.600 58.200 0.075 0.000 1.062 434 S CB -0.424 62.821 63.200 0.076 0.000 0.865 434 S HN 0.779 nan 8.310 nan 0.000 0.498 435 D N 1.446 121.885 120.400 0.065 0.000 2.848 435 D HA -0.102 4.538 4.640 0.000 0.000 0.245 435 D C -2.575 173.753 176.300 0.045 0.000 1.122 435 D CA -0.182 53.850 54.000 0.054 0.000 0.769 435 D CB -0.576 40.249 40.800 0.042 0.000 1.025 435 D HN 0.245 nan 8.370 nan 0.000 0.423 436 P HA 0.111 nan 4.420 nan 0.000 0.269 436 P C -0.128 177.187 177.300 0.026 0.000 1.215 436 P CA -0.212 62.906 63.100 0.031 0.000 0.780 436 P CB 0.744 32.464 31.700 0.033 0.000 0.898 437 S N 0.500 116.206 115.700 0.010 0.000 2.672 437 S HA 0.185 4.655 4.470 0.000 0.000 0.276 437 S C 1.207 175.807 174.600 0.001 0.000 1.207 437 S CA -0.687 57.518 58.200 0.008 0.000 1.002 437 S CB 0.557 63.757 63.200 0.000 0.000 0.998 437 S HN 0.144 nan 8.310 nan 0.000 0.542 438 V N 1.215 121.132 119.914 0.005 0.000 2.469 438 V HA -0.160 3.960 4.120 0.000 0.000 0.251 438 V C 2.686 178.766 176.094 -0.022 0.000 1.064 438 V CA 2.337 64.636 62.300 -0.001 0.000 1.066 438 V CB -1.254 30.573 31.823 0.006 0.000 0.667 438 V HN 1.031 nan 8.190 nan 0.000 0.461 439 E N 0.143 120.329 120.200 -0.023 0.000 2.046 439 E HA -0.202 4.148 4.350 0.000 0.000 0.190 439 E C 2.243 178.812 176.600 -0.051 0.000 0.982 439 E CA 1.120 57.499 56.400 -0.035 0.000 0.800 439 E CB -0.027 29.658 29.700 -0.026 0.000 0.756 439 E HN 0.711 nan 8.360 nan 0.000 0.449 440 E N 0.001 120.173 120.200 -0.047 0.000 2.085 440 E HA -0.221 4.130 4.350 0.000 0.000 0.194 440 E C 2.133 178.673 176.600 -0.100 0.000 0.994 440 E CA 1.197 57.559 56.400 -0.064 0.000 0.801 440 E CB -0.054 29.617 29.700 -0.047 0.000 0.743 440 E HN 0.318 nan 8.360 nan 0.000 0.453 441 M N 0.215 119.759 119.600 -0.094 0.000 2.099 441 M HA -0.113 4.367 4.480 0.000 0.000 0.262 441 M C 2.331 178.532 176.300 -0.166 0.000 1.067 441 M CA 1.342 56.556 55.300 -0.143 0.000 1.124 441 M CB -0.877 31.676 32.600 -0.078 0.000 1.353 441 M HN 0.038 nan 8.290 nan 0.000 0.410 442 R N 0.654 121.086 120.500 -0.113 0.000 2.105 442 R HA -0.198 4.142 4.340 0.000 0.000 0.239 442 R C 2.231 178.458 176.300 -0.123 0.000 1.135 442 R CA 1.821 57.855 56.100 -0.110 0.000 0.967 442 R CB -0.128 30.126 30.300 -0.076 0.000 0.861 442 R HN 0.304 nan 8.270 nan 0.000 0.442 443 K N -0.149 120.180 120.400 -0.118 0.000 2.025 443 K HA -0.089 4.231 4.320 0.000 0.000 0.207 443 K C 1.817 178.328 176.600 -0.147 0.000 1.049 443 K CA 1.618 57.837 56.287 -0.114 0.000 0.933 443 K CB 0.122 32.565 32.500 -0.096 0.000 0.714 443 K HN 0.086 nan 8.250 nan 0.000 0.438 444 V N 0.404 120.197 119.914 -0.202 0.000 2.453 444 V HA -0.161 3.959 4.120 0.000 0.000 0.247 444 V C 2.208 178.116 176.094 -0.310 0.000 1.048 444 V CA 1.242 63.381 62.300 -0.269 0.000 1.049 444 V CB 0.090 31.691 31.823 -0.370 0.000 0.672 444 V HN 0.140 nan 8.190 nan 0.000 0.457 445 V N -1.384 118.334 119.914 -0.327 0.000 2.374 445 V HA -0.140 3.980 4.120 0.000 0.000 0.241 445 V C 2.418 178.412 176.094 -0.168 0.000 1.034 445 V CA 1.845 63.976 62.300 -0.281 0.000 1.037 445 V CB -0.209 31.446 31.823 -0.280 0.000 0.682 445 V HN 0.570 nan 8.190 nan 0.000 0.463 446 C N -0.262 118.950 119.300 -0.147 0.000 2.543 446 C HA -0.026 4.434 4.460 0.000 0.000 0.281 446 C C 2.606 177.544 174.990 -0.088 0.000 1.276 446 C CA 0.562 59.516 59.018 -0.107 0.000 1.700 446 C CB -0.580 27.101 27.740 -0.097 0.000 2.093 446 C HN 0.599 nan 8.230 nan 0.000 0.488 447 E N 0.758 120.904 120.200 -0.090 0.000 1.997 447 E HA -0.209 4.141 4.350 0.000 0.000 0.196 447 E C 2.060 178.615 176.600 -0.074 0.000 0.990 447 E CA 1.017 57.373 56.400 -0.074 0.000 0.845 447 E CB -0.388 29.268 29.700 -0.073 0.000 0.795 447 E HN 0.578 nan 8.360 nan 0.000 0.479 448 Q N 0.741 120.488 119.800 -0.089 0.000 2.522 448 Q HA -0.151 4.189 4.340 0.000 0.000 0.216 448 Q C -0.292 175.660 176.000 -0.080 0.000 0.986 448 Q CA 0.611 56.363 55.803 -0.085 0.000 0.901 448 Q CB -0.328 28.347 28.738 -0.105 0.000 0.954 448 Q HN 0.187 nan 8.270 nan 0.000 0.502 449 K N 0.341 120.691 120.400 -0.083 0.000 3.177 449 K HA -0.206 4.114 4.320 0.000 0.000 0.266 449 K C -0.803 175.760 176.600 -0.061 0.000 0.937 449 K CA 0.274 56.525 56.287 -0.060 0.000 0.702 449 K CB -1.808 30.676 32.500 -0.027 0.000 1.365 449 K HN 0.282 nan 8.250 nan 0.000 0.466 450 L N 0.198 121.351 121.223 -0.117 0.000 2.360 450 L HA 0.547 4.887 4.340 0.000 0.000 0.271 450 L C 0.481 177.275 176.870 -0.127 0.000 1.057 450 L CA -0.988 53.778 54.840 -0.123 0.000 0.803 450 L CB 1.306 43.263 42.059 -0.170 0.000 1.207 450 L HN 0.069 nan 8.230 nan 0.000 0.445 451 R N 0.963 121.398 120.500 -0.108 0.000 2.855 451 R HA 0.552 4.892 4.340 0.000 0.000 0.266 451 R C -2.590 173.487 176.300 -0.372 0.000 1.034 451 R CA -2.145 53.805 56.100 -0.250 0.000 0.944 451 R CB 1.037 31.161 30.300 -0.293 0.000 1.219 451 R HN 0.209 nan 8.270 nan 0.000 0.474 452 P HA 0.063 nan 4.420 nan 0.000 0.267 452 P C -0.886 176.211 177.300 -0.338 0.000 1.200 452 P CA -0.156 62.381 63.100 -0.938 0.000 0.772 452 P CB 0.402 30.927 31.700 -1.959 0.000 0.855 453 N N 2.321 120.958 118.700 -0.106 0.000 2.452 453 N HA 0.087 4.827 4.740 0.000 0.000 0.266 453 N C -0.570 175.051 175.510 0.185 0.000 1.175 453 N CA 0.083 53.170 53.050 0.063 0.000 0.945 453 N CB -0.245 38.265 38.487 0.039 0.000 1.063 453 N HN 0.257 nan 8.380 nan 0.000 0.472 454 I N 5.479 126.125 120.570 0.128 0.000 2.278 454 I HA 0.204 4.374 4.170 0.000 0.000 0.296 454 I C -1.714 174.211 176.117 -0.320 0.000 1.121 454 I CA -1.854 59.434 61.300 -0.020 0.000 1.267 454 I CB 0.403 38.535 38.000 0.220 0.000 1.447 454 I HN 0.441 nan 8.210 nan 0.000 0.509 455 P HA -0.103 nan 4.420 nan 0.000 0.267 455 P C 0.459 177.538 177.300 -0.368 0.000 1.175 455 P CA 0.431 63.128 63.100 -0.671 0.000 0.763 455 P CB 0.630 31.638 31.700 -1.153 0.000 0.795 456 N N 2.374 120.968 118.700 -0.176 0.000 2.106 456 N HA -0.164 4.576 4.740 0.000 0.000 0.188 456 N C 1.727 177.246 175.510 0.015 0.000 1.029 456 N CA 1.330 54.350 53.050 -0.049 0.000 0.848 456 N CB -0.250 38.219 38.487 -0.029 0.000 1.007 456 N HN 0.372 nan 8.380 nan 0.000 0.423 457 R N -0.812 119.696 120.500 0.013 0.000 2.170 457 R HA -0.140 4.200 4.340 0.000 0.000 0.242 457 R C 0.878 177.329 176.300 0.252 0.000 1.145 457 R CA 1.287 57.452 56.100 0.109 0.000 0.984 457 R CB -0.910 29.457 30.300 0.111 0.000 0.869 457 R HN 0.288 nan 8.270 nan 0.000 0.455 458 W N 1.559 122.871 121.300 0.019 0.000 2.662 458 W HA -0.024 4.636 4.660 -0.000 0.000 0.249 458 W C 1.281 177.808 176.519 0.014 0.000 1.251 458 W CA 0.194 57.547 57.345 0.014 0.000 1.277 458 W CB -0.327 29.149 29.460 0.026 0.000 1.140 458 W HN 0.270 nan 8.180 nan 0.000 0.645 459 Q N -1.012 118.918 119.800 0.218 0.000 2.392 459 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 459 Q C 1.999 178.053 176.000 0.091 0.000 0.917 459 Q CA 0.374 56.255 55.803 0.131 0.000 0.939 459 Q CB -0.175 28.622 28.738 0.099 0.000 1.063 459 Q HN 0.134 nan 8.270 nan 0.000 0.516 460 S N 1.043 116.803 115.700 0.100 0.000 2.456 460 S HA -0.162 4.308 4.470 0.000 0.000 0.232 460 S C 1.424 176.046 174.600 0.038 0.000 1.046 460 S CA 1.552 59.791 58.200 0.065 0.000 1.175 460 S CB -0.445 62.797 63.200 0.070 0.000 1.129 460 S HN 0.678 nan 8.310 nan 0.000 0.420 461 C N 0.680 119.994 119.300 0.023 0.000 2.407 461 C HA 0.741 5.201 4.460 0.000 0.000 0.366 461 C C 1.646 176.631 174.990 -0.008 0.000 1.213 461 C CA -0.794 58.224 59.018 -0.000 0.000 2.011 461 C CB 1.171 28.899 27.740 -0.019 0.000 2.306 461 C HN 0.587 nan 8.230 nan 0.000 0.527 462 E N 1.538 121.728 120.200 -0.016 0.000 2.033 462 E HA -0.139 4.211 4.350 0.000 0.000 0.199 462 E C 2.111 178.686 176.600 -0.040 0.000 1.011 462 E CA 2.635 59.023 56.400 -0.020 0.000 0.815 462 E CB -0.667 29.020 29.700 -0.022 0.000 0.755 462 E HN 0.867 nan 8.360 nan 0.000 0.451 463 A N 1.033 123.815 122.820 -0.063 0.000 1.859 463 A HA -0.236 4.084 4.320 0.000 0.000 0.218 463 A C 2.273 179.777 177.584 -0.133 0.000 1.209 463 A CA 2.006 53.983 52.037 -0.101 0.000 0.639 463 A CB -1.136 17.793 19.000 -0.118 0.000 0.835 463 A HN 0.416 nan 8.150 nan 0.000 0.450 464 L N -1.006 120.129 121.223 -0.147 0.000 2.129 464 L HA -0.188 4.152 4.340 0.000 0.000 0.212 464 L C 2.668 179.487 176.870 -0.084 0.000 1.087 464 L CA 2.129 56.846 54.840 -0.206 0.000 0.757 464 L CB -1.225 40.734 42.059 -0.166 0.000 0.896 464 L HN 0.455 nan 8.230 nan 0.000 0.434 465 R N -1.201 119.288 120.500 -0.019 0.000 2.057 465 R HA -0.090 4.250 4.340 0.000 0.000 0.229 465 R C 2.293 178.593 176.300 0.001 0.000 1.136 465 R CA 1.012 57.128 56.100 0.027 0.000 0.952 465 R CB -0.385 29.933 30.300 0.030 0.000 0.848 465 R HN 0.101 nan 8.270 nan 0.000 0.430 466 V N 1.109 121.006 119.914 -0.027 0.000 2.250 466 V HA -0.376 3.744 4.120 0.000 0.000 0.250 466 V C 2.403 178.473 176.094 -0.040 0.000 1.060 466 V CA 1.825 64.106 62.300 -0.032 0.000 1.030 466 V CB -0.471 31.324 31.823 -0.047 0.000 0.643 466 V HN 0.336 nan 8.190 nan 0.000 0.445 467 M N -0.247 119.304 119.600 -0.082 0.000 2.065 467 M HA -0.169 4.311 4.480 0.000 0.000 0.259 467 M C 2.471 178.747 176.300 -0.041 0.000 1.069 467 M CA 2.416 57.660 55.300 -0.093 0.000 1.110 467 M CB -1.453 31.006 32.600 -0.235 0.000 1.328 467 M HN 0.444 nan 8.290 nan 0.000 0.405 468 A N 0.096 122.918 122.820 0.003 0.000 1.940 468 A HA -0.233 4.087 4.320 0.000 0.000 0.219 468 A C 2.210 179.798 177.584 0.006 0.000 1.176 468 A CA 2.232 54.336 52.037 0.113 0.000 0.631 468 A CB -0.605 18.549 19.000 0.256 0.000 0.814 468 A HN 0.419 nan 8.150 nan 0.000 0.446 469 K N 0.393 120.791 120.400 -0.003 0.000 1.991 469 K HA -0.109 4.211 4.320 0.000 0.000 0.212 469 K C 1.644 178.184 176.600 -0.100 0.000 1.049 469 K CA 2.023 58.294 56.287 -0.026 0.000 0.932 469 K CB -0.636 31.860 32.500 -0.007 0.000 0.717 469 K HN 0.478 nan 8.250 nan 0.000 0.441 470 I N 0.518 121.033 120.570 -0.092 0.000 2.118 470 I HA -0.384 3.786 4.170 0.000 0.000 0.241 470 I C 2.493 178.418 176.117 -0.320 0.000 1.070 470 I CA 2.018 63.238 61.300 -0.135 0.000 1.327 470 I CB -0.395 37.605 38.000 0.000 0.000 1.034 470 I HN 0.264 nan 8.210 nan 0.000 0.405 471 M N -0.061 119.304 119.600 -0.392 0.000 2.108 471 M HA -0.264 4.216 4.480 0.000 0.000 0.257 471 M C 2.461 178.046 176.300 -1.191 0.000 1.071 471 M CA 1.940 56.682 55.300 -0.930 0.000 1.093 471 M CB -0.600 31.469 32.600 -0.886 0.000 1.345 471 M HN 0.182 nan 8.290 nan 0.000 0.403 472 R N 0.371 120.510 120.500 -0.601 0.000 2.066 472 R HA -0.093 4.247 4.340 0.000 0.000 0.232 472 R C 1.589 177.563 176.300 -0.544 0.000 1.131 472 R CA 1.240 57.144 56.100 -0.328 0.000 0.955 472 R CB -0.464 29.792 30.300 -0.073 0.000 0.851 472 R HN 0.541 nan 8.270 nan 0.000 0.432 473 E N -0.127 119.724 120.200 -0.581 0.000 2.526 473 E HA -0.067 4.283 4.350 0.000 0.000 0.198 473 E C 0.999 177.174 176.600 -0.707 0.000 1.091 473 E CA 0.080 55.961 56.400 -0.865 0.000 0.880 473 E CB 0.073 29.570 29.700 -0.337 0.000 0.873 473 E HN 0.319 nan 8.360 nan 0.000 0.527 474 C N -0.664 118.294 119.300 -0.569 0.000 3.123 474 C HA 0.095 4.555 4.460 0.000 0.000 0.399 474 C C 1.334 176.340 174.990 0.026 0.000 1.320 474 C CA -0.562 58.272 59.018 -0.307 0.000 1.949 474 C CB -0.251 27.241 27.740 -0.415 0.000 2.692 474 C HN 0.617 nan 8.230 nan 0.000 0.623 475 W N 0.599 121.835 121.300 -0.107 0.000 3.256 475 W HA 0.304 4.964 4.660 0.000 0.000 0.269 475 W C 0.600 177.245 176.519 0.211 0.000 1.310 475 W CA -1.262 56.157 57.345 0.125 0.000 1.673 475 W CB -1.537 27.968 29.460 0.075 0.000 1.115 475 W HN 0.398 nan 8.180 nan 0.000 0.686 476 Y N 0.593 121.073 120.300 0.300 0.000 2.903 476 Y HA -0.038 4.512 4.550 0.000 0.000 0.338 476 Y C 1.859 177.840 175.900 0.135 0.000 1.265 476 Y CA 0.114 58.319 58.100 0.175 0.000 1.532 476 Y CB 0.601 39.126 38.460 0.108 0.000 1.293 476 Y HN -0.088 nan 8.280 nan 0.000 0.609 477 A N 2.914 125.881 122.820 0.244 0.000 1.969 477 A HA -0.174 4.146 4.320 0.000 0.000 0.218 477 A C 1.071 178.694 177.584 0.066 0.000 1.169 477 A CA 0.856 52.953 52.037 0.100 0.000 0.635 477 A CB -0.257 18.771 19.000 0.046 0.000 0.810 477 A HN 0.757 nan 8.150 nan 0.000 0.445 478 N N 0.429 119.179 118.700 0.084 0.000 2.406 478 N HA 0.218 4.958 4.740 0.000 0.000 0.251 478 N C 1.133 176.701 175.510 0.096 0.000 1.069 478 N CA 0.581 53.659 53.050 0.047 0.000 0.947 478 N CB 1.275 39.763 38.487 0.002 0.000 1.111 478 N HN 0.113 nan 8.380 nan 0.000 0.497 479 G N 3.310 112.141 108.800 0.053 0.000 2.446 479 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 479 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 479 G C 1.284 176.224 174.900 0.067 0.000 1.168 479 G CA 1.018 46.153 45.100 0.058 0.000 0.771 479 G HN 0.711 nan 8.290 nan 0.000 0.551 480 A N 0.624 123.467 122.820 0.037 0.000 2.186 480 A HA 0.329 4.649 4.320 0.000 0.000 0.219 480 A C 2.544 180.168 177.584 0.067 0.000 1.159 480 A CA 1.990 54.047 52.037 0.033 0.000 0.680 480 A CB -0.367 18.641 19.000 0.013 0.000 0.787 480 A HN 0.783 nan 8.150 nan 0.000 0.467 481 A N -0.505 122.385 122.820 0.116 0.000 2.081 481 A HA 0.196 4.516 4.320 0.000 0.000 0.214 481 A C 1.340 179.162 177.584 0.396 0.000 1.158 481 A CA -0.152 51.995 52.037 0.184 0.000 0.724 481 A CB -0.022 19.011 19.000 0.055 0.000 0.826 481 A HN 0.540 nan 8.150 nan 0.000 0.463 482 R N -0.484 120.197 120.500 0.302 0.000 2.774 482 R HA 0.433 4.773 4.340 0.000 0.000 0.269 482 R C -0.414 175.931 176.300 0.076 0.000 1.068 482 R CA -0.410 55.781 56.100 0.151 0.000 1.180 482 R CB 0.285 30.639 30.300 0.090 0.000 1.077 482 R HN 0.304 nan 8.270 nan 0.000 0.513 483 L N 0.557 121.777 121.223 -0.004 0.000 2.472 483 L HA 0.141 4.481 4.340 0.000 0.000 0.260 483 L C 0.967 177.845 176.870 0.013 0.000 1.209 483 L CA -0.052 54.788 54.840 -0.000 0.000 0.817 483 L CB 0.502 42.535 42.059 -0.044 0.000 1.106 483 L HN 0.756 nan 8.230 nan 0.000 0.479 484 T N -1.939 112.630 114.554 0.026 0.000 2.943 484 T HA 0.496 4.846 4.350 0.000 0.000 0.284 484 T C 0.896 175.620 174.700 0.039 0.000 1.015 484 T CA -0.277 61.851 62.100 0.047 0.000 1.042 484 T CB 1.724 70.624 68.868 0.053 0.000 1.055 484 T HN 0.616 nan 8.240 nan 0.000 0.500 485 A N 1.154 124.014 122.820 0.066 0.000 1.883 485 A HA 0.012 4.332 4.320 0.000 0.000 0.217 485 A C 2.235 179.831 177.584 0.020 0.000 1.186 485 A CA 1.417 53.462 52.037 0.012 0.000 0.624 485 A CB -1.149 17.823 19.000 -0.047 0.000 0.822 485 A HN 0.889 nan 8.150 nan 0.000 0.444 486 L N -1.269 119.975 121.223 0.037 0.000 2.083 486 L HA -0.201 4.139 4.340 0.000 0.000 0.209 486 L C 2.747 179.637 176.870 0.033 0.000 1.083 486 L CA 1.746 56.607 54.840 0.034 0.000 0.752 486 L CB -0.229 41.853 42.059 0.038 0.000 0.899 486 L HN 0.419 nan 8.230 nan 0.000 0.433 487 R N 0.616 121.135 120.500 0.032 0.000 2.070 487 R HA -0.167 4.173 4.340 0.000 0.000 0.232 487 R C 2.044 178.361 176.300 0.028 0.000 1.138 487 R CA 1.980 58.096 56.100 0.027 0.000 0.936 487 R CB -0.734 29.580 30.300 0.024 0.000 0.839 487 R HN 0.345 nan 8.270 nan 0.000 0.429 488 I N 0.882 121.469 120.570 0.029 0.000 2.208 488 I HA -0.305 3.865 4.170 0.000 0.000 0.245 488 I C 2.522 178.679 176.117 0.067 0.000 1.097 488 I CA 1.622 62.953 61.300 0.051 0.000 1.363 488 I CB -0.495 37.538 38.000 0.054 0.000 1.051 488 I HN 0.290 nan 8.210 nan 0.000 0.413 489 K N 1.720 122.154 120.400 0.057 0.000 2.063 489 K HA -0.264 4.056 4.320 0.000 0.000 0.208 489 K C 2.172 178.795 176.600 0.038 0.000 1.048 489 K CA 1.741 58.061 56.287 0.054 0.000 0.928 489 K CB -0.026 32.503 32.500 0.049 0.000 0.713 489 K HN 0.170 nan 8.250 nan 0.000 0.442 490 K N 0.064 120.484 120.400 0.033 0.000 1.984 490 K HA -0.129 4.191 4.320 0.000 0.000 0.209 490 K C 2.199 178.810 176.600 0.018 0.000 1.046 490 K CA 2.083 58.385 56.287 0.025 0.000 0.934 490 K CB -0.332 32.182 32.500 0.024 0.000 0.717 490 K HN 0.334 nan 8.250 nan 0.000 0.438 491 T N -0.359 114.206 114.554 0.019 0.000 2.867 491 T HA -0.122 4.228 4.350 0.000 0.000 0.268 491 T C 1.762 176.463 174.700 0.002 0.000 1.057 491 T CA 0.952 63.059 62.100 0.011 0.000 1.136 491 T CB -0.099 68.777 68.868 0.013 0.000 0.874 491 T HN 0.121 nan 8.240 nan 0.000 0.466 492 L N 1.121 122.349 121.223 0.009 0.000 2.240 492 L HA 0.311 4.651 4.340 0.000 0.000 0.211 492 L C 2.831 179.687 176.870 -0.023 0.000 1.106 492 L CA 1.322 56.154 54.840 -0.014 0.000 0.793 492 L CB -0.836 41.222 42.059 -0.001 0.000 0.927 492 L HN 0.384 nan 8.230 nan 0.000 0.446 493 S N -1.533 114.163 115.700 -0.005 0.000 2.406 493 S HA -0.182 4.288 4.470 0.000 0.000 0.228 493 S C 1.925 176.518 174.600 -0.011 0.000 1.020 493 S CA 1.092 59.288 58.200 -0.006 0.000 0.965 493 S CB 0.010 63.215 63.200 0.008 0.000 0.798 493 S HN 0.495 nan 8.310 nan 0.000 0.488 494 Q N 1.069 120.864 119.800 -0.009 0.000 1.990 494 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 494 Q C 2.044 178.033 176.000 -0.019 0.000 0.980 494 Q CA 1.554 57.351 55.803 -0.010 0.000 0.832 494 Q CB -0.817 27.918 28.738 -0.005 0.000 0.897 494 Q HN 0.499 nan 8.270 nan 0.000 0.427 495 L N 0.177 121.385 121.223 -0.026 0.000 2.189 495 L HA -0.166 4.174 4.340 0.000 0.000 0.214 495 L C 2.165 179.010 176.870 -0.042 0.000 1.097 495 L CA 2.313 57.132 54.840 -0.036 0.000 0.764 495 L CB -1.072 40.956 42.059 -0.051 0.000 0.900 495 L HN 0.281 nan 8.230 nan 0.000 0.436 496 S N -1.503 114.172 115.700 -0.041 0.000 2.371 496 S HA -0.157 4.313 4.470 0.000 0.000 0.224 496 S C 1.916 176.496 174.600 -0.032 0.000 1.029 496 S CA 1.087 59.262 58.200 -0.042 0.000 0.978 496 S CB -0.153 63.022 63.200 -0.042 0.000 0.833 496 S HN 0.673 nan 8.310 nan 0.000 0.466 497 Q N -0.098 119.687 119.800 -0.024 0.000 2.172 497 Q HA -0.008 4.332 4.340 0.000 0.000 0.200 497 Q C 1.900 177.888 176.000 -0.019 0.000 0.964 497 Q CA 0.805 56.597 55.803 -0.019 0.000 0.855 497 Q CB -0.106 28.625 28.738 -0.013 0.000 0.918 497 Q HN 0.489 nan 8.270 nan 0.000 0.444 498 Q N 0.123 119.911 119.800 -0.020 0.000 2.488 498 Q HA -0.075 4.265 4.340 0.000 0.000 0.211 498 Q C 0.961 176.947 176.000 -0.023 0.000 0.967 498 Q CA 0.776 56.567 55.803 -0.019 0.000 0.926 498 Q CB 0.349 29.075 28.738 -0.019 0.000 0.992 498 Q HN 0.335 nan 8.270 nan 0.000 0.506 499 E N -0.925 119.258 120.200 -0.028 0.000 2.498 499 E HA 0.131 4.481 4.350 0.000 0.000 0.203 499 E C 0.741 177.323 176.600 -0.029 0.000 1.013 499 E CA 0.369 56.750 56.400 -0.032 0.000 0.927 499 E CB 0.697 30.371 29.700 -0.043 0.000 1.012 499 E HN 0.367 nan 8.360 nan 0.000 0.482 500 G N 2.316 111.101 108.800 -0.025 0.000 2.179 500 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 500 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 500 G C 0.563 175.448 174.900 -0.026 0.000 1.010 500 G CA 0.582 45.669 45.100 -0.022 0.000 0.736 500 G HN 0.255 nan 8.290 nan 0.000 0.513 501 I N 0.000 120.552 120.570 -0.031 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 501 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494