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 3cs8_1_A DATA FIRST_RESID 202 DATA SEQUENCE RGGSPESADL RALAKHLYDS YIKSFPLTKA KARAILTGKT TDKSPFVIYD DATA SEQUENCE MNSLMMGEDK IXXXXXXPLQ EQSKEVAIRI FQGCQFRSVE AVQEITEYAK DATA SEQUENCE SIPGFVNLDL NDQVTLLKYG VHEIIYTMLA SLMNKDGVLI SEGQGFMTRE DATA SEQUENCE FLKSLRKPFG DFMEPKFEFA VKFNALELDD SDLAIFIAVI ILSGDRPGLL DATA SEQUENCE NVKPIEDIQD NLLQALELQL KLNHPESSQL FAKLLQKMTD LRQIVTEHVQ DATA SEQUENCE LLQVIKKTET DMSLHPLLQE IYKDL 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.293 176.300 -0.012 0.000 0.893 202 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 202 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 203 G N 0.545 109.337 108.800 -0.013 0.000 2.913 203 G HA2 -0.353 3.611 3.960 0.007 0.000 0.269 203 G HA3 -0.353 3.611 3.960 0.007 0.000 0.269 203 G C 0.792 175.684 174.900 -0.013 0.000 1.091 203 G CA 1.402 46.493 45.100 -0.014 0.000 0.753 203 G HN 0.589 nan 8.290 nan 0.000 0.776 204 G N -0.333 108.461 108.800 -0.010 0.000 4.912 204 G HA2 0.548 4.512 3.960 0.007 0.000 0.307 204 G HA3 0.548 4.512 3.960 0.007 0.000 0.307 204 G C 0.131 175.027 174.900 -0.006 0.000 1.381 204 G CA 0.837 45.932 45.100 -0.009 0.000 1.057 204 G HN 0.938 nan 8.290 nan 0.000 0.593 205 S N 0.017 115.714 115.700 -0.006 0.000 2.693 205 S HA 0.553 5.027 4.470 0.007 0.000 0.276 205 S C -1.477 173.122 174.600 -0.002 0.000 1.192 205 S CA -1.240 56.958 58.200 -0.004 0.000 0.994 205 S CB 2.332 65.529 63.200 -0.004 0.000 1.012 205 S HN -0.064 nan 8.310 nan 0.000 0.550 206 P HA -0.141 nan 4.420 nan 0.000 0.216 206 P C 1.381 178.681 177.300 0.001 0.000 1.150 206 P CA 1.384 64.484 63.100 0.001 0.000 0.843 206 P CB 0.051 31.751 31.700 0.001 0.000 0.787 207 E N 0.023 120.223 120.200 -0.000 0.000 2.106 207 E HA -0.159 4.195 4.350 0.007 0.000 0.192 207 E C 2.015 178.614 176.600 -0.000 0.000 0.984 207 E CA 1.873 58.273 56.400 0.000 0.000 0.806 207 E CB -0.926 28.773 29.700 -0.001 0.000 0.750 207 E HN 0.227 nan 8.360 nan 0.000 0.458 208 S N -0.127 115.571 115.700 -0.003 0.000 2.383 208 S HA -0.050 4.424 4.470 0.007 0.000 0.227 208 S C 2.237 176.837 174.600 0.000 0.000 1.026 208 S CA 1.094 59.291 58.200 -0.005 0.000 0.981 208 S CB -0.533 62.661 63.200 -0.010 0.000 0.818 208 S HN 0.359 nan 8.310 nan 0.000 0.472 209 A N 1.850 124.672 122.820 0.002 0.000 1.908 209 A HA -0.135 4.189 4.320 0.007 0.000 0.218 209 A C 1.950 179.542 177.584 0.012 0.000 1.181 209 A CA 1.921 53.962 52.037 0.007 0.000 0.627 209 A CB -1.340 17.663 19.000 0.006 0.000 0.818 209 A HN 0.607 nan 8.150 nan 0.000 0.445 210 D N -0.414 119.992 120.400 0.010 0.000 2.144 210 D HA -0.105 4.539 4.640 0.007 0.000 0.199 210 D C 1.834 178.145 176.300 0.019 0.000 0.984 210 D CA 1.091 55.098 54.000 0.013 0.000 0.834 210 D CB -0.152 40.653 40.800 0.007 0.000 0.955 210 D HN 0.447 nan 8.370 nan 0.000 0.465 211 L N -0.027 121.206 121.223 0.017 0.000 2.083 211 L HA -0.110 4.234 4.340 0.007 0.000 0.209 211 L C 2.568 179.459 176.870 0.035 0.000 1.083 211 L CA 0.765 55.620 54.840 0.025 0.000 0.752 211 L CB -0.358 41.709 42.059 0.013 0.000 0.899 211 L HN 0.046 nan 8.230 nan 0.000 0.433 212 R N 0.182 120.698 120.500 0.028 0.000 2.075 212 R HA -0.081 4.263 4.340 0.007 0.000 0.232 212 R C 2.367 178.700 176.300 0.055 0.000 1.126 212 R CA 1.419 57.539 56.100 0.034 0.000 0.963 212 R CB -0.729 29.582 30.300 0.019 0.000 0.858 212 R HN 0.357 nan 8.270 nan 0.000 0.435 213 A N 1.533 124.384 122.820 0.052 0.000 1.902 213 A HA -0.163 4.161 4.320 0.007 0.000 0.217 213 A C 2.214 179.861 177.584 0.104 0.000 1.181 213 A CA 1.149 53.229 52.037 0.070 0.000 0.623 213 A CB -0.564 18.464 19.000 0.046 0.000 0.818 213 A HN 0.217 nan 8.150 nan 0.000 0.443 214 L N -0.075 121.197 121.223 0.082 0.000 1.989 214 L HA -0.120 4.224 4.340 0.007 0.000 0.211 214 L C 2.723 179.693 176.870 0.166 0.000 1.071 214 L CA 2.426 57.329 54.840 0.105 0.000 0.749 214 L CB -0.977 41.123 42.059 0.068 0.000 0.890 214 L HN 0.369 nan 8.230 nan 0.000 0.431 215 A N -0.431 122.467 122.820 0.131 0.000 1.903 215 A HA -0.356 3.968 4.320 0.007 0.000 0.219 215 A C 2.405 180.099 177.584 0.184 0.000 1.191 215 A CA 2.518 54.641 52.037 0.142 0.000 0.638 215 A CB -0.803 18.251 19.000 0.090 0.000 0.823 215 A HN 0.515 nan 8.150 nan 0.000 0.451 216 K N -0.931 119.570 120.400 0.167 0.000 2.057 216 K HA -0.190 4.134 4.320 0.007 0.000 0.206 216 K C 1.903 178.647 176.600 0.241 0.000 1.050 216 K CA 2.035 58.442 56.287 0.199 0.000 0.935 216 K CB -0.526 32.060 32.500 0.145 0.000 0.715 216 K HN 0.692 nan 8.250 nan 0.000 0.439 217 H N 0.121 119.272 119.070 0.135 0.000 2.267 217 H HA -0.094 4.466 4.556 0.007 0.000 0.297 217 H C 1.729 177.148 175.328 0.152 0.000 1.080 217 H CA 2.552 58.669 56.048 0.116 0.000 1.278 217 H CB -0.251 29.557 29.762 0.077 0.000 1.365 217 H HN 0.152 nan 8.280 nan 0.000 0.489 218 L N -0.793 120.590 121.223 0.267 0.000 1.990 218 L HA -0.276 4.068 4.340 0.007 0.000 0.213 218 L C 2.409 179.489 176.870 0.349 0.000 1.072 218 L CA 1.872 56.894 54.840 0.304 0.000 0.755 218 L CB -0.787 41.474 42.059 0.336 0.000 0.889 218 L HN 0.384 nan 8.230 nan 0.000 0.432 219 Y N 1.227 121.625 120.300 0.162 0.000 2.165 219 Y HA -0.302 4.252 4.550 0.007 0.000 0.286 219 Y C 2.347 178.348 175.900 0.167 0.000 1.155 219 Y CA 1.841 60.012 58.100 0.118 0.000 1.164 219 Y CB -0.356 38.131 38.460 0.045 0.000 0.978 219 Y HN 0.256 nan 8.280 nan 0.000 0.513 220 D N -0.700 119.689 120.400 -0.019 0.000 2.144 220 D HA -0.166 4.478 4.640 0.007 0.000 0.199 220 D C 2.323 178.554 176.300 -0.114 0.000 0.984 220 D CA 1.682 55.609 54.000 -0.122 0.000 0.834 220 D CB -0.354 40.409 40.800 -0.061 0.000 0.955 220 D HN 0.339 nan 8.370 nan 0.000 0.465 221 S N -0.230 115.436 115.700 -0.058 0.000 2.383 221 S HA -0.158 4.316 4.470 0.007 0.000 0.227 221 S C 1.785 176.462 174.600 0.128 0.000 1.026 221 S CA 0.418 58.622 58.200 0.007 0.000 0.981 221 S CB -0.272 62.939 63.200 0.019 0.000 0.818 221 S HN 0.351 nan 8.310 nan 0.000 0.472 222 Y N 2.134 122.469 120.300 0.058 0.000 2.200 222 Y HA -0.111 4.442 4.550 0.005 0.000 0.290 222 Y C 1.933 177.761 175.900 -0.121 0.000 1.137 222 Y CA 1.115 59.167 58.100 -0.080 0.000 1.163 222 Y CB -0.325 38.105 38.460 -0.049 0.000 0.988 222 Y HN 0.097 nan 8.280 nan 0.000 0.518 223 I N 1.055 121.596 120.570 -0.048 0.000 2.151 223 I HA -0.328 3.846 4.170 0.007 0.000 0.243 223 I C 2.409 178.439 176.117 -0.145 0.000 1.080 223 I CA 1.746 62.964 61.300 -0.136 0.000 1.339 223 I CB -1.284 36.567 38.000 -0.249 0.000 1.039 223 I HN 0.280 nan 8.210 nan 0.000 0.409 224 K N 0.288 120.596 120.400 -0.154 0.000 2.097 224 K HA -0.096 4.228 4.320 0.007 0.000 0.205 224 K C 2.171 178.629 176.600 -0.238 0.000 1.050 224 K CA 1.439 57.634 56.287 -0.153 0.000 0.938 224 K CB 0.156 32.583 32.500 -0.123 0.000 0.718 224 K HN 0.172 nan 8.250 nan 0.000 0.442 225 S N -0.202 115.249 115.700 -0.414 0.000 2.425 225 S HA 0.056 4.530 4.470 0.007 0.000 0.225 225 S C -0.143 173.974 174.600 -0.805 0.000 1.024 225 S CA 0.475 58.242 58.200 -0.722 0.000 0.951 225 S CB 0.083 62.601 63.200 -1.138 0.000 0.796 225 S HN 0.115 nan 8.310 nan 0.000 0.498 226 F N 1.752 121.521 119.950 -0.302 0.000 2.430 226 F HA 0.408 4.940 4.527 0.009 0.000 0.362 226 F C -1.835 173.833 175.800 -0.220 0.000 1.103 226 F CA -2.788 55.020 58.000 -0.322 0.000 1.045 226 F CB 1.071 39.720 39.000 -0.585 0.000 1.276 226 F HN -0.102 nan 8.300 nan 0.000 0.444 227 P HA -0.158 nan 4.420 nan 0.000 0.215 227 P C 0.348 177.660 177.300 0.019 0.000 1.157 227 P CA 1.043 64.144 63.100 0.001 0.000 0.868 227 P CB 0.719 32.422 31.700 0.005 0.000 0.788 228 L N 1.089 122.330 121.223 0.029 0.000 2.255 228 L HA 0.291 4.635 4.340 0.007 0.000 0.289 228 L C 0.463 177.354 176.870 0.035 0.000 1.046 228 L CA -0.328 54.533 54.840 0.035 0.000 0.816 228 L CB 0.851 42.932 42.059 0.037 0.000 1.197 228 L HN -0.024 nan 8.230 nan 0.000 0.427 229 T N 0.310 114.906 114.554 0.071 0.000 2.847 229 T HA 0.246 4.600 4.350 0.007 0.000 0.279 229 T C 1.059 175.836 174.700 0.127 0.000 0.984 229 T CA -0.453 61.725 62.100 0.130 0.000 0.988 229 T CB 1.120 70.111 68.868 0.205 0.000 1.040 229 T HN 0.648 nan 8.240 nan 0.000 0.528 230 K N 0.356 120.858 120.400 0.169 0.000 2.026 230 K HA -0.109 4.215 4.320 0.007 0.000 0.208 230 K C 2.504 179.166 176.600 0.103 0.000 1.048 230 K CA 1.352 57.716 56.287 0.128 0.000 0.929 230 K CB -0.954 31.628 32.500 0.137 0.000 0.713 230 K HN 0.723 nan 8.250 nan 0.000 0.439 231 A N 1.613 124.501 122.820 0.115 0.000 1.903 231 A HA -0.262 4.062 4.320 0.007 0.000 0.219 231 A C 1.962 179.591 177.584 0.074 0.000 1.191 231 A CA 2.198 54.288 52.037 0.088 0.000 0.638 231 A CB -0.517 18.543 19.000 0.100 0.000 0.823 231 A HN 0.393 nan 8.150 nan 0.000 0.451 232 K N -0.588 119.862 120.400 0.082 0.000 2.057 232 K HA -0.002 4.322 4.320 0.007 0.000 0.206 232 K C 2.333 178.968 176.600 0.059 0.000 1.050 232 K CA 1.075 57.401 56.287 0.065 0.000 0.935 232 K CB -0.318 32.221 32.500 0.065 0.000 0.715 232 K HN 0.459 nan 8.250 nan 0.000 0.439 233 A N 1.607 124.467 122.820 0.067 0.000 1.898 233 A HA -0.137 4.187 4.320 0.007 0.000 0.216 233 A C 1.959 179.580 177.584 0.061 0.000 1.181 233 A CA 1.205 53.283 52.037 0.068 0.000 0.620 233 A CB -0.238 18.807 19.000 0.074 0.000 0.819 233 A HN 0.091 nan 8.150 nan 0.000 0.442 234 R N 0.122 120.656 120.500 0.057 0.000 2.148 234 R HA 0.031 4.375 4.340 0.007 0.000 0.227 234 R C 2.201 178.517 176.300 0.026 0.000 1.103 234 R CA 1.251 57.377 56.100 0.043 0.000 0.983 234 R CB -1.529 28.794 30.300 0.039 0.000 0.874 234 R HN 0.531 nan 8.270 nan 0.000 0.451 235 A N 1.190 124.026 122.820 0.028 0.000 1.898 235 A HA -0.070 4.254 4.320 0.007 0.000 0.216 235 A C 2.281 179.868 177.584 0.005 0.000 1.181 235 A CA 1.109 53.156 52.037 0.016 0.000 0.620 235 A CB -0.422 18.592 19.000 0.022 0.000 0.819 235 A HN 0.194 nan 8.150 nan 0.000 0.442 236 I N -0.227 120.350 120.570 0.011 0.000 2.202 236 I HA -0.240 3.934 4.170 0.007 0.000 0.242 236 I C 2.374 178.467 176.117 -0.039 0.000 1.091 236 I CA 1.023 62.320 61.300 -0.005 0.000 1.368 236 I CB -0.481 37.532 38.000 0.021 0.000 1.058 236 I HN 0.259 nan 8.210 nan 0.000 0.410 237 L N 0.548 121.762 121.223 -0.015 0.000 2.042 237 L HA -0.203 4.141 4.340 0.007 0.000 0.210 237 L C 2.440 179.270 176.870 -0.067 0.000 1.076 237 L CA 2.151 56.966 54.840 -0.041 0.000 0.749 237 L CB -1.084 40.997 42.059 0.037 0.000 0.893 237 L HN 0.464 nan 8.230 nan 0.000 0.432 238 T N -3.435 111.098 114.554 -0.035 0.000 3.144 238 T HA 0.285 4.639 4.350 0.007 0.000 0.249 238 T C 1.229 175.902 174.700 -0.046 0.000 1.089 238 T CA 0.279 62.357 62.100 -0.037 0.000 0.989 238 T CB 0.328 69.186 68.868 -0.017 0.000 0.992 238 T HN 0.484 nan 8.240 nan 0.000 0.540 239 G N 1.597 110.364 108.800 -0.055 0.000 2.246 239 G HA2 -0.280 3.684 3.960 0.007 0.000 0.273 239 G HA3 -0.280 3.684 3.960 0.007 0.000 0.273 239 G C 0.649 175.529 174.900 -0.033 0.000 1.055 239 G CA 0.384 45.452 45.100 -0.053 0.000 0.851 239 G HN 0.485 nan 8.290 nan 0.000 0.500 240 K N 0.111 120.498 120.400 -0.022 0.000 2.243 240 K HA 0.146 4.470 4.320 0.007 0.000 0.201 240 K C 2.087 178.682 176.600 -0.008 0.000 1.051 240 K CA 1.084 57.364 56.287 -0.013 0.000 0.970 240 K CB -0.095 32.402 32.500 -0.005 0.000 0.755 240 K HN 0.746 nan 8.250 nan 0.000 0.465 241 T N -2.216 112.334 114.554 -0.007 0.000 2.860 241 T HA 0.017 4.371 4.350 0.007 0.000 0.299 241 T C 1.262 175.960 174.700 -0.004 0.000 1.045 241 T CA 0.251 62.350 62.100 -0.002 0.000 1.071 241 T CB 1.380 70.250 68.868 0.003 0.000 0.985 241 T HN 0.165 nan 8.240 nan 0.000 0.537 242 T N -1.122 113.432 114.554 -0.000 0.000 3.044 242 T HA 0.111 4.465 4.350 0.007 0.000 0.250 242 T C 0.773 175.473 174.700 0.000 0.000 1.081 242 T CA 0.739 62.838 62.100 -0.001 0.000 1.040 242 T CB -0.192 68.676 68.868 0.001 0.000 0.962 242 T HN 0.836 nan 8.240 nan 0.000 0.506 243 D N -0.924 119.478 120.400 0.004 0.000 2.530 243 D HA 0.178 4.822 4.640 0.007 0.000 0.253 243 D C 1.291 177.598 176.300 0.011 0.000 1.338 243 D CA -0.303 53.702 54.000 0.008 0.000 0.806 243 D CB 0.031 40.837 40.800 0.010 0.000 1.160 243 D HN 0.094 nan 8.370 nan 0.000 0.514 244 K N 1.157 121.562 120.400 0.009 0.000 2.121 244 K HA 0.052 4.376 4.320 0.007 0.000 0.203 244 K C 0.416 177.028 176.600 0.021 0.000 1.041 244 K CA 1.294 57.590 56.287 0.016 0.000 0.969 244 K CB -0.492 32.018 32.500 0.015 0.000 0.799 244 K HN 0.266 nan 8.250 nan 0.000 0.456 245 S N 2.168 117.873 115.700 0.009 0.000 3.275 245 S HA -0.098 4.376 4.470 0.007 0.000 0.385 245 S C -2.171 172.456 174.600 0.045 0.000 0.887 245 S CA -0.324 57.884 58.200 0.014 0.000 1.346 245 S CB -2.018 61.195 63.200 0.021 0.000 0.955 245 S HN 0.154 nan 8.310 nan 0.000 0.587 246 P HA 0.393 nan 4.420 nan 0.000 0.275 246 P C -0.132 177.240 177.300 0.121 0.000 1.227 246 P CA -0.535 62.624 63.100 0.098 0.000 0.781 246 P CB 0.426 32.180 31.700 0.089 0.000 0.906 247 F N 3.279 123.270 119.950 0.068 0.000 2.472 247 F HA 0.142 4.673 4.527 0.006 0.000 0.364 247 F C 0.013 175.889 175.800 0.127 0.000 1.090 247 F CA -0.099 57.945 58.000 0.074 0.000 1.188 247 F CB 0.565 39.593 39.000 0.047 0.000 1.105 247 F HN 0.016 nan 8.300 nan 0.000 0.536 248 V N 8.328 128.086 119.914 -0.259 0.000 2.406 248 V HA 0.192 4.316 4.120 0.007 0.000 0.272 248 V C 0.264 176.423 176.094 0.108 0.000 1.043 248 V CA -0.493 61.839 62.300 0.053 0.000 0.915 248 V CB 0.994 32.839 31.823 0.035 0.000 0.988 248 V HN 0.516 nan 8.190 nan 0.000 0.466 249 I N 6.678 127.374 120.570 0.209 0.000 2.337 249 I HA 0.254 4.428 4.170 0.007 0.000 0.285 249 I C 0.341 176.389 176.117 -0.116 0.000 1.041 249 I CA -0.319 60.981 61.300 -0.001 0.000 1.199 249 I CB 0.451 38.418 38.000 -0.055 0.000 1.370 249 I HN 0.824 nan 8.210 nan 0.000 0.470 250 Y N 3.031 123.190 120.300 -0.234 0.000 2.453 250 Y HA 0.427 4.981 4.550 0.006 0.000 0.247 250 Y C -0.123 175.667 175.900 -0.184 0.000 1.124 250 Y CA -0.798 57.226 58.100 -0.126 0.000 1.243 250 Y CB 0.076 38.526 38.460 -0.017 0.000 1.213 250 Y HN 0.517 nan 8.280 nan 0.000 0.523 251 D N -2.149 117.672 120.400 -0.964 0.000 2.779 251 D HA 0.126 4.770 4.640 0.007 0.000 0.331 251 D C 0.678 176.599 176.300 -0.631 0.000 1.331 251 D CA -0.652 52.986 54.000 -0.605 0.000 0.866 251 D CB 0.194 40.768 40.800 -0.376 0.000 1.409 251 D HN -0.130 nan 8.370 nan 0.000 0.486 252 M N 0.087 119.597 119.600 -0.151 0.000 2.117 252 M HA -0.074 4.410 4.480 0.007 0.000 0.262 252 M C 1.578 177.804 176.300 -0.123 0.000 1.065 252 M CA 1.631 56.913 55.300 -0.030 0.000 1.114 252 M CB -1.514 31.130 32.600 0.072 0.000 1.361 252 M HN 0.584 nan 8.290 nan 0.000 0.408 253 N N 0.849 119.458 118.700 -0.152 0.000 2.058 253 N HA -0.133 4.611 4.740 0.007 0.000 0.191 253 N C 1.730 177.156 175.510 -0.140 0.000 1.037 253 N CA 2.349 55.325 53.050 -0.123 0.000 0.848 253 N CB -0.210 38.219 38.487 -0.096 0.000 1.021 253 N HN 0.405 nan 8.380 nan 0.000 0.422 254 S N 0.492 116.024 115.700 -0.281 0.000 2.399 254 S HA -0.095 4.379 4.470 0.007 0.000 0.231 254 S C 2.122 176.687 174.600 -0.060 0.000 1.022 254 S CA 0.609 58.721 58.200 -0.147 0.000 0.983 254 S CB -0.722 62.242 63.200 -0.392 0.000 0.803 254 S HN 0.377 nan 8.310 nan 0.000 0.480 255 L N -0.139 120.938 121.223 -0.244 0.000 2.046 255 L HA -0.081 4.263 4.340 0.007 0.000 0.208 255 L C 2.628 179.437 176.870 -0.102 0.000 1.077 255 L CA 2.062 56.797 54.840 -0.176 0.000 0.747 255 L CB -0.543 41.404 42.059 -0.187 0.000 0.896 255 L HN 0.383 nan 8.230 nan 0.000 0.432 256 M N -0.843 118.707 119.600 -0.083 0.000 2.082 256 M HA -0.286 4.198 4.480 0.007 0.000 0.258 256 M C 2.139 178.388 176.300 -0.084 0.000 1.069 256 M CA 2.134 57.394 55.300 -0.067 0.000 1.102 256 M CB -0.340 32.233 32.600 -0.046 0.000 1.336 256 M HN 0.149 nan 8.290 nan 0.000 0.404 257 M N -0.893 118.670 119.600 -0.061 0.000 2.067 257 M HA -0.040 4.444 4.480 0.007 0.000 0.260 257 M C 2.084 178.171 176.300 -0.355 0.000 1.069 257 M CA 2.117 57.367 55.300 -0.083 0.000 1.117 257 M CB -1.298 31.381 32.600 0.133 0.000 1.334 257 M HN 0.397 nan 8.290 nan 0.000 0.407 258 G N -1.879 106.597 108.800 -0.541 0.000 2.551 258 G HA2 -0.135 3.829 3.960 0.007 0.000 0.216 258 G HA3 -0.135 3.829 3.960 0.007 0.000 0.216 258 G C 1.335 175.960 174.900 -0.459 0.000 1.137 258 G CA 0.663 45.152 45.100 -1.019 0.000 0.798 258 G HN 0.516 nan 8.290 nan 0.000 0.536 259 E N 0.771 120.818 120.200 -0.256 0.000 2.149 259 E HA -0.229 4.125 4.350 0.007 0.000 0.215 259 E C 0.110 176.611 176.600 -0.165 0.000 1.055 259 E CA 1.632 57.934 56.400 -0.164 0.000 0.870 259 E CB -0.149 29.480 29.700 -0.119 0.000 0.764 259 E HN 0.416 nan 8.360 nan 0.000 0.463 260 D N -0.350 119.943 120.400 -0.178 0.000 2.564 260 D HA 0.053 4.697 4.640 0.007 0.000 0.226 260 D C 0.452 176.639 176.300 -0.188 0.000 1.149 260 D CA -0.131 53.778 54.000 -0.153 0.000 0.994 260 D CB 0.897 41.626 40.800 -0.118 0.000 1.029 260 D HN 0.208 nan 8.370 nan 0.000 0.517 261 K N 1.188 121.469 120.400 -0.198 0.000 2.000 261 K HA -0.166 4.158 4.320 0.007 0.000 0.218 261 K C 1.169 177.701 176.600 -0.113 0.000 1.053 261 K CA 1.045 57.224 56.287 -0.180 0.000 0.946 261 K CB -0.408 32.022 32.500 -0.116 0.000 0.723 261 K HN 0.533 nan 8.250 nan 0.000 0.446 270 L N -0.388 120.811 121.223 -0.041 0.000 2.700 270 L HA 0.222 4.566 4.340 0.007 0.000 0.240 270 L C 1.957 178.811 176.870 -0.026 0.000 1.162 270 L CA 1.160 55.983 54.840 -0.029 0.000 0.874 270 L CB -0.953 41.095 42.059 -0.018 0.000 1.001 270 L HN 0.026 nan 8.230 nan 0.000 0.447 271 Q N 0.970 120.742 119.800 -0.047 0.000 2.046 271 Q HA -0.164 4.180 4.340 0.007 0.000 0.200 271 Q C 1.998 177.979 176.000 -0.032 0.000 0.975 271 Q CA 1.936 57.712 55.803 -0.046 0.000 0.836 271 Q CB -0.032 28.624 28.738 -0.137 0.000 0.896 271 Q HN 0.771 nan 8.270 nan 0.000 0.428 272 E N -0.139 120.030 120.200 -0.051 0.000 2.107 272 E HA -0.116 4.238 4.350 0.007 0.000 0.191 272 E C 0.445 177.028 176.600 -0.029 0.000 0.982 272 E CA 0.124 56.497 56.400 -0.044 0.000 0.809 272 E CB 0.294 29.959 29.700 -0.059 0.000 0.756 272 E HN 0.184 nan 8.360 nan 0.000 0.459 273 Q N -0.860 118.925 119.800 -0.025 0.000 1.202 273 Q HA -0.200 4.144 4.340 0.007 0.000 0.374 273 Q C -0.095 175.892 176.000 -0.021 0.000 1.006 273 Q CA 1.430 57.222 55.803 -0.018 0.000 0.589 273 Q CB -1.358 27.375 28.738 -0.009 0.000 4.807 273 Q HN 0.219 nan 8.270 nan 0.000 0.528 274 S N 1.339 117.029 115.700 -0.016 0.000 2.460 274 S HA 0.281 4.755 4.470 0.007 0.000 0.211 274 S C -0.170 174.420 174.600 -0.016 0.000 1.312 274 S CA -0.255 57.935 58.200 -0.017 0.000 1.256 274 S CB 0.242 63.434 63.200 -0.013 0.000 1.086 274 S HN 0.155 nan 8.310 nan 0.000 0.507 275 K N 2.127 122.514 120.400 -0.022 0.000 2.106 275 K HA 0.271 4.595 4.320 0.007 0.000 0.246 275 K C 0.450 177.030 176.600 -0.033 0.000 0.987 275 K CA -0.817 55.456 56.287 -0.025 0.000 0.904 275 K CB 0.922 33.405 32.500 -0.028 0.000 1.071 275 K HN 0.494 nan 8.250 nan 0.000 0.453 276 E N 0.598 120.777 120.200 -0.036 0.000 2.404 276 E HA -0.021 4.333 4.350 0.007 0.000 0.261 276 E C 0.610 177.171 176.600 -0.065 0.000 1.074 276 E CA -0.563 55.815 56.400 -0.037 0.000 0.917 276 E CB 0.663 30.348 29.700 -0.025 0.000 0.965 276 E HN 0.183 nan 8.360 nan 0.000 0.433 277 V N 2.656 122.542 119.914 -0.047 0.000 2.278 277 V HA -0.384 3.740 4.120 0.007 0.000 0.251 277 V C 2.393 178.416 176.094 -0.118 0.000 1.062 277 V CA 2.750 65.021 62.300 -0.048 0.000 1.038 277 V CB -1.146 30.686 31.823 0.014 0.000 0.646 277 V HN 0.897 nan 8.190 nan 0.000 0.447 278 A N -0.349 122.372 122.820 -0.165 0.000 1.902 278 A HA -0.161 4.163 4.320 0.007 0.000 0.217 278 A C 2.167 179.398 177.584 -0.589 0.000 1.181 278 A CA 1.908 53.762 52.037 -0.306 0.000 0.623 278 A CB -0.443 18.408 19.000 -0.248 0.000 0.818 278 A HN 0.471 nan 8.150 nan 0.000 0.443 279 I N -1.088 119.147 120.570 -0.558 0.000 2.233 279 I HA -0.178 3.996 4.170 0.007 0.000 0.243 279 I C 2.639 178.633 176.117 -0.204 0.000 1.093 279 I CA 1.348 62.374 61.300 -0.455 0.000 1.380 279 I CB -1.000 36.860 38.000 -0.233 0.000 1.067 279 I HN 0.342 nan 8.210 nan 0.000 0.413 280 R N 0.816 121.227 120.500 -0.149 0.000 2.113 280 R HA -0.188 4.156 4.340 0.007 0.000 0.244 280 R C 2.332 178.554 176.300 -0.130 0.000 1.142 280 R CA 1.597 57.635 56.100 -0.102 0.000 0.953 280 R CB -0.305 29.945 30.300 -0.083 0.000 0.860 280 R HN 0.317 nan 8.270 nan 0.000 0.438 281 I N -0.558 119.889 120.570 -0.205 0.000 2.208 281 I HA -0.288 3.886 4.170 0.007 0.000 0.245 281 I C 1.517 177.330 176.117 -0.506 0.000 1.097 281 I CA 1.428 62.515 61.300 -0.356 0.000 1.363 281 I CB -0.162 37.549 38.000 -0.481 0.000 1.051 281 I HN 0.120 nan 8.210 nan 0.000 0.413 282 F N 0.300 120.135 119.950 -0.192 0.000 2.615 282 F HA -0.029 4.502 4.527 0.007 0.000 0.297 282 F C 2.539 178.347 175.800 0.013 0.000 1.124 282 F CA 0.511 58.456 58.000 -0.093 0.000 1.451 282 F CB -0.414 38.502 39.000 -0.140 0.000 1.103 282 F HN 0.032 nan 8.300 nan 0.000 0.569 283 Q N 0.073 119.937 119.800 0.107 0.000 2.084 283 Q HA -0.145 4.199 4.340 0.007 0.000 0.202 283 Q C 2.587 178.736 176.000 0.249 0.000 0.978 283 Q CA 1.513 57.425 55.803 0.183 0.000 0.844 283 Q CB -0.660 28.151 28.738 0.121 0.000 0.898 283 Q HN 0.524 nan 8.270 nan 0.000 0.426 284 G N 0.126 108.976 108.800 0.083 0.000 2.408 284 G HA2 -0.271 3.693 3.960 0.007 0.000 0.217 284 G HA3 -0.271 3.693 3.960 0.007 0.000 0.217 284 G C 1.590 176.556 174.900 0.110 0.000 1.150 284 G CA 0.787 45.932 45.100 0.075 0.000 0.776 284 G HN 0.459 nan 8.290 nan 0.000 0.542 285 C N 0.163 119.488 119.300 0.042 0.000 2.413 285 C HA -0.071 4.393 4.460 0.007 0.000 0.276 285 C C 2.798 177.891 174.990 0.172 0.000 1.248 285 C CA 1.595 60.674 59.018 0.101 0.000 1.742 285 C CB -0.947 26.868 27.740 0.125 0.000 2.017 285 C HN 0.540 nan 8.230 nan 0.000 0.481 286 Q N -1.017 118.899 119.800 0.193 0.000 2.096 286 Q HA -0.192 4.152 4.340 0.007 0.000 0.204 286 Q C 2.022 178.000 176.000 -0.037 0.000 0.982 286 Q CA 2.123 57.988 55.803 0.102 0.000 0.850 286 Q CB -0.335 28.457 28.738 0.089 0.000 0.901 286 Q HN 0.799 nan 8.270 nan 0.000 0.422 287 F N 0.196 120.157 119.950 0.019 0.000 2.084 287 F HA -0.193 4.338 4.527 0.006 0.000 0.296 287 F C 2.612 178.395 175.800 -0.029 0.000 1.111 287 F CA 1.173 59.161 58.000 -0.020 0.000 1.224 287 F CB -0.258 38.748 39.000 0.008 0.000 0.991 287 F HN -0.011 nan 8.300 nan 0.000 0.471 288 R N 0.776 121.383 120.500 0.179 0.000 2.113 288 R HA -0.218 4.126 4.340 0.007 0.000 0.244 288 R C 2.322 178.653 176.300 0.051 0.000 1.142 288 R CA 2.006 58.163 56.100 0.094 0.000 0.953 288 R CB -1.311 29.033 30.300 0.074 0.000 0.860 288 R HN 0.261 nan 8.270 nan 0.000 0.438 289 S N -1.041 114.689 115.700 0.049 0.000 2.423 289 S HA -0.031 4.443 4.470 0.007 0.000 0.231 289 S C 1.895 176.482 174.600 -0.023 0.000 1.014 289 S CA 1.104 59.329 58.200 0.042 0.000 0.965 289 S CB -0.196 63.072 63.200 0.114 0.000 0.785 289 S HN 0.179 nan 8.310 nan 0.000 0.495 290 V N 1.712 121.550 119.914 -0.126 0.000 2.358 290 V HA -0.125 3.999 4.120 0.007 0.000 0.246 290 V C 2.487 178.523 176.094 -0.096 0.000 1.047 290 V CA 2.129 64.294 62.300 -0.225 0.000 1.035 290 V CB -0.824 30.645 31.823 -0.590 0.000 0.658 290 V HN 0.546 nan 8.190 nan 0.000 0.452 291 E N 0.577 120.757 120.200 -0.033 0.000 2.038 291 E HA -0.249 4.105 4.350 0.007 0.000 0.195 291 E C 2.364 178.978 176.600 0.025 0.000 1.000 291 E CA 1.497 57.906 56.400 0.014 0.000 0.803 291 E CB -0.481 29.245 29.700 0.045 0.000 0.750 291 E HN 0.577 nan 8.360 nan 0.000 0.448 292 A N 1.003 123.843 122.820 0.032 0.000 1.884 292 A HA -0.246 4.078 4.320 0.007 0.000 0.219 292 A C 2.568 180.186 177.584 0.057 0.000 1.197 292 A CA 1.958 54.028 52.037 0.055 0.000 0.637 292 A CB -1.068 17.948 19.000 0.026 0.000 0.827 292 A HN 0.156 nan 8.150 nan 0.000 0.450 293 V N -0.119 119.801 119.914 0.010 0.000 2.332 293 V HA -0.345 3.779 4.120 0.007 0.000 0.248 293 V C 2.679 178.778 176.094 0.007 0.000 1.055 293 V CA 2.371 64.667 62.300 -0.007 0.000 1.038 293 V CB -0.974 30.823 31.823 -0.043 0.000 0.651 293 V HN 0.669 nan 8.190 nan 0.000 0.450 294 Q N -0.372 119.428 119.800 0.000 0.000 2.084 294 Q HA -0.258 4.086 4.340 0.007 0.000 0.202 294 Q C 2.279 178.274 176.000 -0.008 0.000 0.978 294 Q CA 1.918 57.720 55.803 -0.002 0.000 0.844 294 Q CB -0.205 28.531 28.738 -0.004 0.000 0.898 294 Q HN 0.707 nan 8.270 nan 0.000 0.426 295 E N 0.489 120.693 120.200 0.006 0.000 2.106 295 E HA -0.151 4.203 4.350 0.007 0.000 0.192 295 E C 1.923 178.504 176.600 -0.031 0.000 0.984 295 E CA 0.832 57.196 56.400 -0.059 0.000 0.806 295 E CB -0.038 29.675 29.700 0.022 0.000 0.750 295 E HN 0.337 nan 8.360 nan 0.000 0.458 296 I N 0.804 121.474 120.570 0.166 0.000 2.315 296 I HA -0.234 3.940 4.170 0.007 0.000 0.248 296 I C 2.317 178.487 176.117 0.088 0.000 1.117 296 I CA 1.002 62.446 61.300 0.240 0.000 1.404 296 I CB -0.228 37.882 38.000 0.184 0.000 1.071 296 I HN 0.087 nan 8.210 nan 0.000 0.419 297 T N -0.201 114.365 114.554 0.020 0.000 2.708 297 T HA -0.195 4.159 4.350 0.007 0.000 0.266 297 T C 1.827 176.497 174.700 -0.051 0.000 1.037 297 T CA 1.398 63.489 62.100 -0.016 0.000 1.146 297 T CB -0.164 68.710 68.868 0.011 0.000 0.865 297 T HN 0.204 nan 8.240 nan 0.000 0.435 298 E N 0.224 120.392 120.200 -0.052 0.000 2.077 298 E HA -0.102 4.252 4.350 0.007 0.000 0.193 298 E C 1.766 178.303 176.600 -0.104 0.000 0.989 298 E CA 0.985 57.338 56.400 -0.079 0.000 0.800 298 E CB -0.448 29.189 29.700 -0.105 0.000 0.746 298 E HN 0.617 nan 8.360 nan 0.000 0.452 299 Y N 0.454 120.604 120.300 -0.250 0.000 2.145 299 Y HA -0.216 4.336 4.550 0.004 0.000 0.286 299 Y C 2.063 177.854 175.900 -0.181 0.000 1.145 299 Y CA 1.835 59.800 58.100 -0.226 0.000 1.148 299 Y CB -0.776 37.558 38.460 -0.209 0.000 0.981 299 Y HN 0.061 nan 8.280 nan 0.000 0.507 300 A N 0.346 122.943 122.820 -0.372 0.000 1.948 300 A HA -0.278 4.046 4.320 0.007 0.000 0.220 300 A C 2.181 179.285 177.584 -0.800 0.000 1.177 300 A CA 2.270 53.829 52.037 -0.797 0.000 0.636 300 A CB -0.658 17.759 19.000 -0.972 0.000 0.815 300 A HN 0.571 nan 8.150 nan 0.000 0.449 301 K N 0.169 120.357 120.400 -0.353 0.000 2.288 301 K HA -0.070 4.254 4.320 0.007 0.000 0.201 301 K C 2.166 178.746 176.600 -0.033 0.000 1.048 301 K CA 1.259 57.529 56.287 -0.028 0.000 0.956 301 K CB -0.091 32.433 32.500 0.041 0.000 0.746 301 K HN 0.668 nan 8.250 nan 0.000 0.461 302 S N 0.587 116.197 115.700 -0.151 0.000 2.489 302 S HA 0.027 4.501 4.470 0.007 0.000 0.228 302 S C 0.782 175.360 174.600 -0.037 0.000 0.995 302 S CA -0.080 58.075 58.200 -0.075 0.000 0.934 302 S CB -0.413 62.705 63.200 -0.138 0.000 0.771 302 S HN 0.096 nan 8.310 nan 0.000 0.522 303 I N 3.486 123.945 120.570 -0.184 0.000 2.587 303 I HA 0.205 4.379 4.170 0.007 0.000 0.284 303 I C -2.378 173.765 176.117 0.043 0.000 1.134 303 I CA -2.141 59.108 61.300 -0.086 0.000 1.410 303 I CB 0.176 38.077 38.000 -0.164 0.000 1.392 303 I HN 0.017 nan 8.210 nan 0.000 0.545 304 P HA 0.013 nan 4.420 nan 0.000 0.262 304 P C 0.909 178.238 177.300 0.049 0.000 1.182 304 P CA 0.738 63.841 63.100 0.005 0.000 0.761 304 P CB 0.661 32.322 31.700 -0.065 0.000 0.795 305 G N 2.353 111.183 108.800 0.051 0.000 2.268 305 G HA2 -0.383 3.581 3.960 0.007 0.000 0.240 305 G HA3 -0.383 3.581 3.960 0.007 0.000 0.240 305 G C 0.857 175.799 174.900 0.069 0.000 1.010 305 G CA 0.234 45.362 45.100 0.046 0.000 0.618 305 G HN 0.491 nan 8.290 nan 0.000 0.516 306 F N 2.324 122.260 119.950 -0.024 0.000 2.051 306 F HA -0.029 4.501 4.527 0.007 0.000 0.296 306 F C 2.853 178.642 175.800 -0.018 0.000 1.122 306 F CA 3.425 61.411 58.000 -0.023 0.000 1.201 306 F CB -0.468 38.510 39.000 -0.036 0.000 0.978 306 F HN 0.494 nan 8.300 nan 0.000 0.472 307 V N -1.165 118.812 119.914 0.106 0.000 2.688 307 V HA -0.265 3.859 4.120 0.007 0.000 0.256 307 V C 1.198 177.248 176.094 -0.074 0.000 1.084 307 V CA 2.342 64.646 62.300 0.008 0.000 1.103 307 V CB -1.552 30.315 31.823 0.073 0.000 0.688 307 V HN 0.483 nan 8.190 nan 0.000 0.480 308 N N 0.327 118.987 118.700 -0.067 0.000 2.398 308 N HA 0.317 5.061 4.740 0.007 0.000 0.188 308 N C 0.261 175.709 175.510 -0.103 0.000 1.122 308 N CA -0.144 52.865 53.050 -0.067 0.000 0.866 308 N CB -0.011 38.454 38.487 -0.035 0.000 0.970 308 N HN 0.465 nan 8.380 nan 0.000 0.462 309 L N 0.395 121.509 121.223 -0.182 0.000 2.453 309 L HA 0.106 4.450 4.340 0.007 0.000 0.261 309 L C 0.849 177.613 176.870 -0.175 0.000 1.179 309 L CA -0.512 54.210 54.840 -0.196 0.000 0.813 309 L CB 0.419 42.290 42.059 -0.313 0.000 1.110 309 L HN 0.194 nan 8.230 nan 0.000 0.466 310 D N 0.848 121.171 120.400 -0.129 0.000 2.525 310 D HA -0.089 4.555 4.640 0.007 0.000 0.235 310 D C 0.809 177.034 176.300 -0.125 0.000 1.137 310 D CA -0.173 53.767 54.000 -0.100 0.000 0.868 310 D CB 1.137 41.895 40.800 -0.070 0.000 1.180 310 D HN 0.352 nan 8.370 nan 0.000 0.465 311 L N 5.422 126.588 121.223 -0.095 0.000 2.083 311 L HA -0.174 4.170 4.340 0.007 0.000 0.209 311 L C 1.779 178.608 176.870 -0.068 0.000 1.083 311 L CA 1.578 56.365 54.840 -0.088 0.000 0.752 311 L CB -0.671 41.357 42.059 -0.051 0.000 0.899 311 L HN 0.468 nan 8.230 nan 0.000 0.433 312 N N -0.305 118.365 118.700 -0.049 0.000 2.309 312 N HA -0.146 4.598 4.740 0.007 0.000 0.182 312 N C 1.228 176.724 175.510 -0.023 0.000 1.018 312 N CA 1.323 54.357 53.050 -0.026 0.000 0.876 312 N CB -0.168 38.310 38.487 -0.015 0.000 0.972 312 N HN 0.420 nan 8.380 nan 0.000 0.434 313 D N 1.177 121.545 120.400 -0.053 0.000 2.183 313 D HA -0.053 4.591 4.640 0.007 0.000 0.203 313 D C 1.991 178.248 176.300 -0.072 0.000 0.969 313 D CA 0.643 54.612 54.000 -0.052 0.000 0.842 313 D CB -0.077 40.677 40.800 -0.075 0.000 0.957 313 D HN 0.323 nan 8.370 nan 0.000 0.484 314 Q N 0.228 119.926 119.800 -0.169 0.000 2.030 314 Q HA -0.125 4.219 4.340 0.007 0.000 0.204 314 Q C 2.330 178.363 176.000 0.055 0.000 0.986 314 Q CA 1.086 56.764 55.803 -0.208 0.000 0.843 314 Q CB -0.189 28.344 28.738 -0.341 0.000 0.904 314 Q HN 0.121 nan 8.270 nan 0.000 0.420 315 V N 0.749 120.679 119.914 0.027 0.000 2.231 315 V HA -0.347 3.777 4.120 0.007 0.000 0.250 315 V C 2.282 178.414 176.094 0.063 0.000 1.058 315 V CA 2.417 64.745 62.300 0.047 0.000 1.022 315 V CB -1.015 30.820 31.823 0.019 0.000 0.640 315 V HN 0.506 nan 8.190 nan 0.000 0.445 316 T N 0.376 114.975 114.554 0.075 0.000 2.684 316 T HA -0.193 4.161 4.350 0.007 0.000 0.267 316 T C 1.850 176.682 174.700 0.221 0.000 1.036 316 T CA 1.839 64.029 62.100 0.151 0.000 1.148 316 T CB -0.381 68.583 68.868 0.160 0.000 0.863 316 T HN 0.312 nan 8.240 nan 0.000 0.436 317 L N -0.008 121.321 121.223 0.177 0.000 2.042 317 L HA -0.121 4.223 4.340 0.007 0.000 0.210 317 L C 2.442 179.420 176.870 0.179 0.000 1.076 317 L CA 0.962 55.924 54.840 0.203 0.000 0.749 317 L CB -0.619 41.592 42.059 0.253 0.000 0.893 317 L HN 0.213 nan 8.230 nan 0.000 0.432 318 L N -0.160 121.160 121.223 0.161 0.000 2.027 318 L HA -0.193 4.151 4.340 0.007 0.000 0.206 318 L C 2.574 179.423 176.870 -0.035 0.000 1.074 318 L CA 1.620 56.503 54.840 0.072 0.000 0.745 318 L CB -0.803 41.307 42.059 0.084 0.000 0.898 318 L HN 0.156 nan 8.230 nan 0.000 0.433 319 K N -1.169 119.192 120.400 -0.065 0.000 2.059 319 K HA -0.257 4.067 4.320 0.007 0.000 0.212 319 K C 2.232 178.623 176.600 -0.349 0.000 1.050 319 K CA 2.119 58.263 56.287 -0.239 0.000 0.927 319 K CB -0.270 32.065 32.500 -0.275 0.000 0.714 319 K HN 0.265 nan 8.250 nan 0.000 0.447 320 Y N -0.918 119.352 120.300 -0.051 0.000 2.365 320 Y HA 0.027 4.581 4.550 0.006 0.000 0.293 320 Y C 2.405 178.272 175.900 -0.054 0.000 1.119 320 Y CA 0.991 59.068 58.100 -0.038 0.000 1.203 320 Y CB -0.220 38.228 38.460 -0.019 0.000 1.026 320 Y HN 0.198 nan 8.280 nan 0.000 0.549 321 G N -1.025 107.821 108.800 0.076 0.000 2.430 321 G HA2 -0.165 3.799 3.960 0.007 0.000 0.216 321 G HA3 -0.165 3.799 3.960 0.007 0.000 0.216 321 G C 1.788 176.662 174.900 -0.044 0.000 1.146 321 G CA 0.781 45.893 45.100 0.021 0.000 0.793 321 G HN 0.265 nan 8.290 nan 0.000 0.537 322 V N 0.597 120.442 119.914 -0.115 0.000 2.332 322 V HA -0.224 3.900 4.120 0.007 0.000 0.248 322 V C 2.526 178.524 176.094 -0.160 0.000 1.055 322 V CA 2.511 64.713 62.300 -0.163 0.000 1.038 322 V CB -0.553 31.128 31.823 -0.235 0.000 0.651 322 V HN 0.599 nan 8.190 nan 0.000 0.450 323 H N -0.182 118.862 119.070 -0.043 0.000 2.357 323 H HA -0.118 4.442 4.556 0.007 0.000 0.301 323 H C 2.323 177.626 175.328 -0.042 0.000 1.082 323 H CA 1.776 57.815 56.048 -0.016 0.000 1.342 323 H CB 0.081 29.845 29.762 0.004 0.000 1.389 323 H HN 0.554 nan 8.280 nan 0.000 0.511 324 E N 0.544 120.747 120.200 0.006 0.000 2.110 324 E HA -0.139 4.215 4.350 0.007 0.000 0.193 324 E C 1.977 178.530 176.600 -0.079 0.000 0.988 324 E CA 1.101 57.436 56.400 -0.108 0.000 0.804 324 E CB -0.002 29.624 29.700 -0.122 0.000 0.745 324 E HN 0.530 nan 8.360 nan 0.000 0.458 325 I N 0.988 121.525 120.570 -0.054 0.000 2.286 325 I HA -0.229 3.945 4.170 0.007 0.000 0.245 325 I C 2.379 178.461 176.117 -0.058 0.000 1.104 325 I CA 0.875 62.141 61.300 -0.056 0.000 1.397 325 I CB -0.184 37.792 38.000 -0.040 0.000 1.072 325 I HN 0.059 nan 8.210 nan 0.000 0.417 326 I N -0.166 120.385 120.570 -0.031 0.000 2.127 326 I HA -0.351 3.823 4.170 0.007 0.000 0.241 326 I C 2.503 178.567 176.117 -0.089 0.000 1.075 326 I CA 1.829 63.097 61.300 -0.053 0.000 1.334 326 I CB -0.449 37.542 38.000 -0.015 0.000 1.040 326 I HN 0.123 nan 8.210 nan 0.000 0.405 327 Y N 1.087 121.249 120.300 -0.229 0.000 2.128 327 Y HA -0.302 4.252 4.550 0.006 0.000 0.284 327 Y C 2.900 178.705 175.900 -0.158 0.000 1.154 327 Y CA 2.138 60.063 58.100 -0.291 0.000 1.149 327 Y CB -1.098 37.032 38.460 -0.550 0.000 0.976 327 Y HN 0.144 nan 8.280 nan 0.000 0.505 328 T N 0.091 114.635 114.554 -0.017 0.000 2.635 328 T HA -0.266 4.088 4.350 0.007 0.000 0.267 328 T C 1.960 176.676 174.700 0.026 0.000 1.040 328 T CA 2.010 64.085 62.100 -0.041 0.000 1.156 328 T CB -0.373 68.499 68.868 0.007 0.000 0.863 328 T HN 0.291 nan 8.240 nan 0.000 0.430 329 M N -0.035 119.546 119.600 -0.032 0.000 2.288 329 M HA 0.066 4.550 4.480 0.007 0.000 0.266 329 M C 2.209 178.477 176.300 -0.053 0.000 1.072 329 M CA 0.732 55.992 55.300 -0.066 0.000 1.132 329 M CB -0.430 32.035 32.600 -0.224 0.000 1.386 329 M HN 0.138 nan 8.290 nan 0.000 0.432 330 L N 1.151 122.322 121.223 -0.086 0.000 2.081 330 L HA -0.146 4.198 4.340 0.007 0.000 0.212 330 L C 2.684 179.513 176.870 -0.068 0.000 1.080 330 L CA 2.086 56.856 54.840 -0.117 0.000 0.754 330 L CB -1.149 40.770 42.059 -0.234 0.000 0.893 330 L HN 0.253 nan 8.230 nan 0.000 0.433 331 A N -1.799 121.031 122.820 0.016 0.000 1.978 331 A HA -0.231 4.093 4.320 0.007 0.000 0.220 331 A C 2.405 180.045 177.584 0.093 0.000 1.170 331 A CA 1.978 54.063 52.037 0.081 0.000 0.636 331 A CB -0.794 18.329 19.000 0.204 0.000 0.810 331 A HN 0.511 nan 8.150 nan 0.000 0.448 332 S N -0.296 115.464 115.700 0.101 0.000 2.400 332 S HA -0.073 4.401 4.470 0.007 0.000 0.232 332 S C 1.428 176.071 174.600 0.071 0.000 1.025 332 S CA 1.413 59.669 58.200 0.094 0.000 0.993 332 S CB -0.316 62.939 63.200 0.092 0.000 0.808 332 S HN 0.554 nan 8.310 nan 0.000 0.478 333 L N -0.179 121.070 121.223 0.043 0.000 2.607 333 L HA 0.330 4.674 4.340 0.007 0.000 0.228 333 L C 0.228 177.146 176.870 0.079 0.000 1.123 333 L CA 0.118 54.990 54.840 0.053 0.000 0.890 333 L CB -0.172 41.897 42.059 0.016 0.000 1.103 333 L HN 0.230 nan 8.230 nan 0.000 0.468 334 M N 0.662 120.300 119.600 0.063 0.000 2.456 334 M HA 0.298 4.782 4.480 0.007 0.000 0.324 334 M C -0.610 175.796 176.300 0.177 0.000 1.124 334 M CA -0.562 54.795 55.300 0.096 0.000 0.959 334 M CB 2.066 34.627 32.600 -0.064 0.000 1.692 334 M HN 0.041 nan 8.290 nan 0.000 0.444 335 N N 1.577 120.446 118.700 0.281 0.000 2.906 335 N HA 0.388 5.132 4.740 0.007 0.000 0.327 335 N C 0.015 175.698 175.510 0.288 0.000 1.344 335 N CA -0.973 52.219 53.050 0.236 0.000 0.823 335 N CB 0.320 38.922 38.487 0.192 0.000 1.351 335 N HN 0.576 nan 8.380 nan 0.000 0.604 336 K N -1.553 118.962 120.400 0.192 0.000 2.360 336 K HA -0.048 4.276 4.320 0.007 0.000 0.201 336 K C -0.213 176.433 176.600 0.077 0.000 1.046 336 K CA 1.329 57.699 56.287 0.138 0.000 0.945 336 K CB -0.119 32.427 32.500 0.077 0.000 0.750 336 K HN 0.393 nan 8.250 nan 0.000 0.464 337 D N 0.573 121.073 120.400 0.166 0.000 2.324 337 D HA 0.109 4.753 4.640 0.007 0.000 0.212 337 D C 0.996 177.393 176.300 0.162 0.000 0.984 337 D CA 1.128 55.231 54.000 0.172 0.000 0.885 337 D CB 0.836 41.803 40.800 0.277 0.000 0.996 337 D HN 0.419 nan 8.370 nan 0.000 0.505 338 G N -0.359 108.614 108.800 0.287 0.000 2.427 338 G HA2 0.381 4.345 3.960 0.007 0.000 0.306 338 G HA3 0.381 4.345 3.960 0.007 0.000 0.306 338 G C -2.039 172.905 174.900 0.074 0.000 1.280 338 G CA -0.269 44.774 45.100 -0.095 0.000 0.837 338 G HN 0.050 nan 8.290 nan 0.000 0.482 339 V N 0.398 120.159 119.914 -0.256 0.000 2.656 339 V HA 0.696 4.820 4.120 0.007 0.000 0.307 339 V C -0.365 175.705 176.094 -0.041 0.000 1.051 339 V CA -0.922 61.340 62.300 -0.064 0.000 0.893 339 V CB 1.450 33.197 31.823 -0.125 0.000 0.999 339 V HN 0.741 nan 8.190 nan 0.000 0.426 340 L N 7.279 128.609 121.223 0.177 0.000 2.410 340 L HA 0.454 4.798 4.340 0.007 0.000 0.273 340 L C 0.012 176.946 176.870 0.106 0.000 1.152 340 L CA 0.134 55.105 54.840 0.218 0.000 0.855 340 L CB 0.872 43.051 42.059 0.200 0.000 1.129 340 L HN 0.694 nan 8.230 nan 0.000 0.463 341 I N -0.817 119.818 120.570 0.109 0.000 3.002 341 I HA 0.514 4.688 4.170 0.007 0.000 0.310 341 I C 0.297 176.455 176.117 0.070 0.000 1.087 341 I CA -0.912 60.429 61.300 0.068 0.000 1.017 341 I CB 2.015 40.045 38.000 0.051 0.000 1.226 341 I HN 0.554 nan 8.210 nan 0.000 0.443 342 S N 1.488 117.216 115.700 0.047 0.000 3.608 342 S HA -0.188 4.286 4.470 0.007 0.000 0.382 342 S C 0.270 174.896 174.600 0.044 0.000 0.945 342 S CA 1.163 59.385 58.200 0.038 0.000 1.256 342 S CB -1.875 61.343 63.200 0.029 0.000 0.913 342 S HN 0.979 nan 8.310 nan 0.000 0.518 343 E N -1.165 119.061 120.200 0.044 0.000 2.328 343 E HA -0.251 4.103 4.350 0.007 0.000 0.233 343 E C 1.045 177.679 176.600 0.056 0.000 1.219 343 E CA 0.830 57.256 56.400 0.044 0.000 0.717 343 E CB -1.992 27.729 29.700 0.034 0.000 1.210 343 E HN 1.750 nan 8.360 nan 0.000 0.381 344 G N -0.338 108.507 108.800 0.074 0.000 2.175 344 G HA2 -0.394 3.570 3.960 0.007 0.000 0.244 344 G HA3 -0.394 3.570 3.960 0.007 0.000 0.244 344 G C 0.624 175.584 174.900 0.099 0.000 0.982 344 G CA 0.482 45.636 45.100 0.090 0.000 0.641 344 G HN 0.407 nan 8.290 nan 0.000 0.527 345 Q N -0.135 119.721 119.800 0.093 0.000 2.378 345 Q HA 0.361 4.705 4.340 0.007 0.000 0.205 345 Q C 1.437 177.529 176.000 0.154 0.000 0.954 345 Q CA 0.880 56.743 55.803 0.101 0.000 0.901 345 Q CB 0.347 29.126 28.738 0.068 0.000 0.981 345 Q HN 0.717 nan 8.270 nan 0.000 0.483 346 G N -0.397 108.507 108.800 0.172 0.000 2.672 346 G HA2 0.534 4.498 3.960 0.007 0.000 0.292 346 G HA3 0.534 4.498 3.960 0.007 0.000 0.292 346 G C -2.087 172.994 174.900 0.302 0.000 1.375 346 G CA -0.565 44.679 45.100 0.240 0.000 0.890 346 G HN 0.085 nan 8.290 nan 0.000 0.476 347 F N 0.965 120.998 119.950 0.138 0.000 2.585 347 F HA 0.690 5.221 4.527 0.006 0.000 0.319 347 F C -0.588 175.302 175.800 0.150 0.000 1.165 347 F CA -1.025 57.049 58.000 0.124 0.000 0.949 347 F CB 2.167 41.222 39.000 0.092 0.000 1.218 347 F HN 0.435 nan 8.300 nan 0.000 0.453 348 M N 6.594 126.015 119.600 -0.299 0.000 2.149 348 M HA 0.324 4.808 4.480 0.007 0.000 0.342 348 M C -0.217 175.877 176.300 -0.344 0.000 1.068 348 M CA -0.558 54.654 55.300 -0.146 0.000 0.991 348 M CB 1.287 33.925 32.600 0.064 0.000 1.596 348 M HN 0.796 nan 8.290 nan 0.000 0.439 349 T N 1.154 115.635 114.554 -0.121 0.000 2.932 349 T HA 0.136 4.490 4.350 0.007 0.000 0.312 349 T C 1.002 175.697 174.700 -0.008 0.000 1.071 349 T CA -0.313 61.757 62.100 -0.051 0.000 1.128 349 T CB 1.008 69.975 68.868 0.164 0.000 0.984 349 T HN 0.904 nan 8.240 nan 0.000 0.549 350 R N 1.095 121.466 120.500 -0.214 0.000 2.083 350 R HA -0.149 4.195 4.340 0.007 0.000 0.237 350 R C 2.429 178.616 176.300 -0.188 0.000 1.137 350 R CA 1.987 57.776 56.100 -0.518 0.000 0.951 350 R CB -0.275 29.509 30.300 -0.860 0.000 0.851 350 R HN 0.940 nan 8.270 nan 0.000 0.434 351 E N -0.619 119.544 120.200 -0.061 0.000 2.038 351 E HA -0.244 4.110 4.350 0.007 0.000 0.195 351 E C 1.723 178.389 176.600 0.111 0.000 1.000 351 E CA 1.607 58.026 56.400 0.032 0.000 0.803 351 E CB -0.231 29.516 29.700 0.079 0.000 0.750 351 E HN 0.305 nan 8.360 nan 0.000 0.448 352 F N 1.198 121.178 119.950 0.049 0.000 2.126 352 F HA -0.197 4.334 4.527 0.006 0.000 0.299 352 F C 1.843 177.714 175.800 0.119 0.000 1.096 352 F CA 1.319 59.362 58.000 0.073 0.000 1.255 352 F CB -0.209 38.830 39.000 0.065 0.000 0.997 352 F HN -0.018 nan 8.300 nan 0.000 0.479 353 L N 0.056 121.269 121.223 -0.017 0.000 2.093 353 L HA -0.204 4.140 4.340 0.007 0.000 0.208 353 L C 2.550 179.542 176.870 0.204 0.000 1.085 353 L CA 1.282 56.200 54.840 0.129 0.000 0.755 353 L CB -0.703 41.638 42.059 0.469 0.000 0.904 353 L HN 0.032 nan 8.230 nan 0.000 0.435 354 K N -0.017 120.444 120.400 0.103 0.000 2.147 354 K HA -0.150 4.174 4.320 0.007 0.000 0.205 354 K C 2.281 178.901 176.600 0.033 0.000 1.049 354 K CA 1.686 58.024 56.287 0.085 0.000 0.936 354 K CB -0.127 32.391 32.500 0.029 0.000 0.722 354 K HN 0.396 nan 8.250 nan 0.000 0.446 355 S N 0.557 116.235 115.700 -0.037 0.000 2.515 355 S HA -0.011 4.463 4.470 0.007 0.000 0.231 355 S C 0.966 175.517 174.600 -0.080 0.000 0.987 355 S CA 0.053 58.225 58.200 -0.047 0.000 0.936 355 S CB -0.336 62.846 63.200 -0.031 0.000 0.766 355 S HN 0.095 nan 8.310 nan 0.000 0.528 356 L N 2.701 123.853 121.223 -0.118 0.000 2.439 356 L HA 0.298 4.642 4.340 0.007 0.000 0.269 356 L C 0.991 177.867 176.870 0.011 0.000 1.179 356 L CA -0.791 53.995 54.840 -0.090 0.000 0.828 356 L CB 0.473 42.469 42.059 -0.105 0.000 1.106 356 L HN 0.397 nan 8.230 nan 0.000 0.467 357 R N 2.909 123.434 120.500 0.042 0.000 2.734 357 R HA 0.139 4.483 4.340 0.007 0.000 0.266 357 R C -0.541 175.797 176.300 0.065 0.000 1.044 357 R CA -0.705 55.431 56.100 0.060 0.000 1.128 357 R CB 0.310 30.654 30.300 0.072 0.000 1.010 357 R HN 0.377 nan 8.270 nan 0.000 0.461 358 K N 2.572 122.970 120.400 -0.003 0.000 2.448 358 K HA 0.067 4.391 4.320 0.007 0.000 0.278 358 K C -1.956 174.521 176.600 -0.205 0.000 1.009 358 K CA -1.390 54.844 56.287 -0.088 0.000 0.995 358 K CB 0.536 32.996 32.500 -0.067 0.000 0.917 358 K HN 0.546 nan 8.250 nan 0.000 0.481 359 P HA 0.023 nan 4.420 nan 0.000 0.251 359 P C 0.762 177.778 177.300 -0.473 0.000 1.223 359 P CA 0.295 63.131 63.100 -0.440 0.000 0.796 359 P CB 0.020 31.404 31.700 -0.526 0.000 1.068 360 F N 1.643 121.399 119.950 -0.322 0.000 2.126 360 F HA -0.029 4.502 4.527 0.007 0.000 0.299 360 F C 2.665 178.207 175.800 -0.430 0.000 1.096 360 F CA 1.782 59.386 58.000 -0.660 0.000 1.255 360 F CB -2.025 36.604 39.000 -0.618 0.000 0.997 360 F HN -0.010 nan 8.300 nan 0.000 0.479 361 G N -0.205 108.628 108.800 0.055 0.000 2.537 361 G HA2 -0.240 3.724 3.960 0.007 0.000 0.220 361 G HA3 -0.240 3.724 3.960 0.007 0.000 0.220 361 G C 0.370 175.503 174.900 0.390 0.000 1.111 361 G CA 1.354 46.581 45.100 0.212 0.000 0.748 361 G HN 0.548 nan 8.290 nan 0.000 0.564 362 D N -1.161 119.459 120.400 0.367 0.000 2.620 362 D HA 0.119 4.763 4.640 0.007 0.000 0.260 362 D C 1.413 177.902 176.300 0.315 0.000 1.367 362 D CA -0.658 53.527 54.000 0.309 0.000 0.805 362 D CB -0.378 40.502 40.800 0.134 0.000 1.096 362 D HN 0.212 nan 8.370 nan 0.000 0.488 363 F N 0.467 120.433 119.950 0.027 0.000 2.011 363 F HA -0.121 4.410 4.527 0.006 0.000 0.296 363 F C 1.866 177.759 175.800 0.155 0.000 1.144 363 F CA 1.094 59.133 58.000 0.064 0.000 1.185 363 F CB -1.159 37.861 39.000 0.034 0.000 0.961 363 F HN -0.068 nan 8.300 nan 0.000 0.485 364 M N 0.386 119.142 119.600 -1.406 0.000 2.229 364 M HA -0.106 4.378 4.480 0.007 0.000 0.264 364 M C 2.140 178.322 176.300 -0.197 0.000 1.063 364 M CA 1.500 56.268 55.300 -0.886 0.000 1.114 364 M CB -1.333 30.656 32.600 -1.019 0.000 1.387 364 M HN 0.387 nan 8.290 nan 0.000 0.420 365 E N 0.731 120.888 120.200 -0.072 0.000 2.065 365 E HA -0.170 4.184 4.350 0.007 0.000 0.201 365 E C -0.880 175.816 176.600 0.159 0.000 1.016 365 E CA 1.993 58.470 56.400 0.128 0.000 0.818 365 E CB -1.356 28.388 29.700 0.073 0.000 0.749 365 E HN 0.227 nan 8.360 nan 0.000 0.453 366 P HA -0.151 nan 4.420 nan 0.000 0.215 366 P C 0.778 178.187 177.300 0.182 0.000 1.153 366 P CA 1.867 65.059 63.100 0.154 0.000 0.853 366 P CB -0.021 31.775 31.700 0.160 0.000 0.788 367 K N -1.558 118.862 120.400 0.033 0.000 2.063 367 K HA -0.135 4.189 4.320 0.007 0.000 0.208 367 K C 1.914 178.465 176.600 -0.081 0.000 1.048 367 K CA 1.348 57.543 56.287 -0.153 0.000 0.928 367 K CB -0.645 31.533 32.500 -0.536 0.000 0.713 367 K HN 0.087 nan 8.250 nan 0.000 0.442 368 F N 1.693 121.631 119.950 -0.020 0.000 2.134 368 F HA -0.179 4.352 4.527 0.007 0.000 0.299 368 F C 2.158 177.992 175.800 0.057 0.000 1.097 368 F CA 1.417 59.422 58.000 0.007 0.000 1.264 368 F CB -0.224 38.762 39.000 -0.025 0.000 1.001 368 F HN 0.101 nan 8.300 nan 0.000 0.479 369 E N -0.620 119.735 120.200 0.258 0.000 2.072 369 E HA -0.226 4.128 4.350 0.007 0.000 0.191 369 E C 2.061 178.776 176.600 0.191 0.000 0.985 369 E CA 1.344 57.860 56.400 0.193 0.000 0.801 369 E CB -0.499 29.303 29.700 0.170 0.000 0.750 369 E HN 0.408 nan 8.360 nan 0.000 0.452 370 F N 1.955 121.971 119.950 0.110 0.000 2.069 370 F HA -0.223 4.307 4.527 0.006 0.000 0.298 370 F C 2.257 178.134 175.800 0.127 0.000 1.113 370 F CA 1.584 59.652 58.000 0.114 0.000 1.214 370 F CB -0.458 38.628 39.000 0.143 0.000 0.978 370 F HN -0.049 nan 8.300 nan 0.000 0.474 371 A N 0.225 123.050 122.820 0.009 0.000 1.892 371 A HA -0.183 4.141 4.320 0.007 0.000 0.218 371 A C 2.355 179.913 177.584 -0.043 0.000 1.188 371 A CA 2.246 54.254 52.037 -0.048 0.000 0.631 371 A CB -1.533 17.481 19.000 0.023 0.000 0.822 371 A HN 0.322 nan 8.150 nan 0.000 0.447 372 V N -0.139 119.788 119.914 0.021 0.000 2.278 372 V HA -0.353 3.771 4.120 0.007 0.000 0.251 372 V C 2.548 178.620 176.094 -0.037 0.000 1.062 372 V CA 2.719 65.033 62.300 0.023 0.000 1.038 372 V CB -0.636 31.223 31.823 0.060 0.000 0.646 372 V HN 0.611 nan 8.190 nan 0.000 0.447 373 K N -1.375 118.980 120.400 -0.076 0.000 2.116 373 K HA -0.036 4.288 4.320 0.007 0.000 0.203 373 K C 1.972 178.483 176.600 -0.149 0.000 1.052 373 K CA 1.208 57.439 56.287 -0.094 0.000 0.952 373 K CB -0.277 32.185 32.500 -0.063 0.000 0.729 373 K HN 0.407 nan 8.250 nan 0.000 0.446 374 F N 2.367 122.043 119.950 -0.456 0.000 2.186 374 F HA -0.117 4.414 4.527 0.006 0.000 0.299 374 F C 1.403 177.041 175.800 -0.270 0.000 1.090 374 F CA 1.468 59.189 58.000 -0.466 0.000 1.307 374 F CB -0.188 38.301 39.000 -0.851 0.000 1.019 374 F HN 0.056 nan 8.300 nan 0.000 0.489 375 N N -0.020 118.588 118.700 -0.154 0.000 2.364 375 N HA -0.147 4.597 4.740 0.007 0.000 0.183 375 N C 1.881 177.284 175.510 -0.179 0.000 1.022 375 N CA 0.608 53.570 53.050 -0.147 0.000 0.883 375 N CB -0.253 38.216 38.487 -0.030 0.000 0.965 375 N HN 0.354 nan 8.380 nan 0.000 0.438 376 A N 0.964 123.681 122.820 -0.171 0.000 2.070 376 A HA -0.053 4.271 4.320 0.007 0.000 0.220 376 A C 1.958 179.429 177.584 -0.189 0.000 1.159 376 A CA 0.814 52.765 52.037 -0.142 0.000 0.656 376 A CB -0.382 18.552 19.000 -0.110 0.000 0.800 376 A HN 0.220 nan 8.150 nan 0.000 0.453 377 L N -1.226 119.815 121.223 -0.304 0.000 2.478 377 L HA -0.008 4.336 4.340 0.007 0.000 0.223 377 L C 0.330 176.992 176.870 -0.345 0.000 1.140 377 L CA 0.553 55.173 54.840 -0.366 0.000 0.842 377 L CB -0.556 41.175 42.059 -0.547 0.000 0.953 377 L HN 0.465 nan 8.230 nan 0.000 0.452 378 E N -0.007 120.031 120.200 -0.270 0.000 2.476 378 E HA -0.215 4.139 4.350 0.007 0.000 0.251 378 E C -0.429 176.111 176.600 -0.100 0.000 1.130 378 E CA -0.079 56.238 56.400 -0.139 0.000 0.736 378 E CB -1.470 28.201 29.700 -0.050 0.000 1.298 378 E HN 0.169 nan 8.360 nan 0.000 0.400 379 L N 1.579 122.662 121.223 -0.235 0.000 2.456 379 L HA 0.112 4.456 4.340 0.007 0.000 0.272 379 L C 1.003 177.868 176.870 -0.009 0.000 1.189 379 L CA 0.705 55.459 54.840 -0.144 0.000 0.846 379 L CB 0.293 42.192 42.059 -0.266 0.000 1.111 379 L HN 0.153 nan 8.230 nan 0.000 0.475 380 D N -0.258 120.173 120.400 0.053 0.000 2.549 380 D HA 0.176 4.820 4.640 0.007 0.000 0.270 380 D C 0.377 176.685 176.300 0.015 0.000 1.181 380 D CA -0.530 53.488 54.000 0.031 0.000 1.070 380 D CB 0.461 41.263 40.800 0.004 0.000 1.154 380 D HN 0.414 nan 8.370 nan 0.000 0.602 381 D N -0.705 119.718 120.400 0.038 0.000 2.144 381 D HA -0.161 4.483 4.640 0.007 0.000 0.199 381 D C 1.976 178.192 176.300 -0.139 0.000 0.984 381 D CA 1.923 55.918 54.000 -0.008 0.000 0.834 381 D CB -0.145 40.828 40.800 0.289 0.000 0.955 381 D HN 0.498 nan 8.370 nan 0.000 0.465 382 S N 1.020 116.637 115.700 -0.138 0.000 2.383 382 S HA -0.147 4.327 4.470 0.007 0.000 0.227 382 S C 1.501 176.065 174.600 -0.060 0.000 1.026 382 S CA 0.921 59.002 58.200 -0.199 0.000 0.981 382 S CB -0.113 62.801 63.200 -0.476 0.000 0.818 382 S HN 0.090 nan 8.310 nan 0.000 0.472 383 D N 2.129 122.515 120.400 -0.024 0.000 2.097 383 D HA -0.002 4.642 4.640 0.007 0.000 0.197 383 D C 2.079 178.434 176.300 0.093 0.000 0.984 383 D CA 1.016 55.047 54.000 0.053 0.000 0.826 383 D CB -0.472 40.367 40.800 0.066 0.000 0.973 383 D HN 0.374 nan 8.370 nan 0.000 0.460 384 L N 1.039 122.288 121.223 0.043 0.000 2.046 384 L HA -0.162 4.182 4.340 0.007 0.000 0.208 384 L C 2.666 179.578 176.870 0.069 0.000 1.077 384 L CA 1.018 55.933 54.840 0.126 0.000 0.747 384 L CB -0.469 41.641 42.059 0.084 0.000 0.896 384 L HN -0.026 nan 8.230 nan 0.000 0.432 385 A N 0.603 123.300 122.820 -0.205 0.000 1.892 385 A HA -0.237 4.087 4.320 0.007 0.000 0.218 385 A C 2.161 179.914 177.584 0.280 0.000 1.188 385 A CA 2.059 54.088 52.037 -0.013 0.000 0.631 385 A CB -0.744 18.254 19.000 -0.004 0.000 0.822 385 A HN 0.441 nan 8.150 nan 0.000 0.447 386 I N -2.489 118.223 120.570 0.236 0.000 2.406 386 I HA -0.109 4.065 4.170 0.007 0.000 0.249 386 I C 2.324 178.616 176.117 0.292 0.000 1.122 386 I CA 1.071 62.526 61.300 0.260 0.000 1.431 386 I CB -0.408 37.724 38.000 0.220 0.000 1.087 386 I HN 0.362 nan 8.210 nan 0.000 0.424 387 F N 2.155 122.201 119.950 0.159 0.000 2.134 387 F HA -0.171 4.360 4.527 0.006 0.000 0.299 387 F C 2.246 178.146 175.800 0.167 0.000 1.097 387 F CA 1.493 59.590 58.000 0.162 0.000 1.264 387 F CB -0.305 38.798 39.000 0.171 0.000 1.001 387 F HN -0.109 nan 8.300 nan 0.000 0.479 388 I N -0.006 120.613 120.570 0.082 0.000 2.286 388 I HA -0.300 3.874 4.170 0.007 0.000 0.248 388 I C 2.625 178.803 176.117 0.100 0.000 1.115 388 I CA 1.169 62.487 61.300 0.030 0.000 1.392 388 I CB -0.799 37.305 38.000 0.175 0.000 1.065 388 I HN 0.234 nan 8.210 nan 0.000 0.418 389 A N 0.235 123.188 122.820 0.222 0.000 1.898 389 A HA -0.139 4.185 4.320 0.007 0.000 0.216 389 A C 2.419 180.038 177.584 0.059 0.000 1.181 389 A CA 1.463 53.593 52.037 0.155 0.000 0.620 389 A CB -0.926 18.178 19.000 0.172 0.000 0.819 389 A HN 0.219 nan 8.150 nan 0.000 0.442 390 V N 0.387 120.325 119.914 0.041 0.000 2.332 390 V HA -0.302 3.822 4.120 0.007 0.000 0.248 390 V C 2.416 178.477 176.094 -0.056 0.000 1.055 390 V CA 2.173 64.483 62.300 0.016 0.000 1.038 390 V CB -0.631 31.222 31.823 0.050 0.000 0.651 390 V HN 0.582 nan 8.190 nan 0.000 0.450 391 I N -0.639 119.830 120.570 -0.167 0.000 2.252 391 I HA -0.229 3.945 4.170 0.007 0.000 0.245 391 I C 2.220 178.302 176.117 -0.058 0.000 1.102 391 I CA 1.668 62.864 61.300 -0.173 0.000 1.385 391 I CB -0.258 37.562 38.000 -0.300 0.000 1.064 391 I HN 0.261 nan 8.210 nan 0.000 0.414 392 I N 0.276 120.833 120.570 -0.021 0.000 2.252 392 I HA -0.215 3.959 4.170 0.007 0.000 0.245 392 I C 1.131 177.302 176.117 0.089 0.000 1.102 392 I CA 0.844 62.163 61.300 0.031 0.000 1.385 392 I CB -0.109 37.883 38.000 -0.013 0.000 1.064 392 I HN 0.132 nan 8.210 nan 0.000 0.414 393 L N 1.898 123.169 121.223 0.081 0.000 2.873 393 L HA 0.166 4.510 4.340 0.007 0.000 0.236 393 L C 0.147 177.052 176.870 0.059 0.000 1.375 393 L CA 0.533 55.436 54.840 0.105 0.000 1.239 393 L CB -1.101 41.025 42.059 0.111 0.000 1.603 393 L HN 0.057 nan 8.230 nan 0.000 0.430 394 S N 0.267 115.992 115.700 0.041 0.000 2.411 394 S HA 0.292 4.766 4.470 0.007 0.000 0.294 394 S C 1.405 176.007 174.600 0.002 0.000 1.115 394 S CA -0.373 57.834 58.200 0.010 0.000 1.071 394 S CB 1.430 64.623 63.200 -0.011 0.000 0.967 394 S HN 0.628 nan 8.310 nan 0.000 0.488 395 G N 1.832 110.632 108.800 0.000 0.000 2.882 395 G HA2 -0.068 3.896 3.960 0.007 0.000 0.206 395 G HA3 -0.068 3.896 3.960 0.007 0.000 0.206 395 G C 0.592 175.472 174.900 -0.032 0.000 1.155 395 G CA 0.066 45.160 45.100 -0.009 0.000 0.800 395 G HN 0.768 nan 8.290 nan 0.000 0.524 396 D N -0.706 119.663 120.400 -0.052 0.000 2.479 396 D HA 0.065 4.709 4.640 0.007 0.000 0.218 396 D C 0.593 176.809 176.300 -0.140 0.000 1.177 396 D CA -0.549 53.406 54.000 -0.076 0.000 0.830 396 D CB 0.172 40.934 40.800 -0.063 0.000 1.014 396 D HN -0.093 nan 8.370 nan 0.000 0.503 397 R N 1.636 122.032 120.500 -0.174 0.000 2.679 397 R HA 0.294 4.638 4.340 0.007 0.000 0.268 397 R C -2.291 173.825 176.300 -0.307 0.000 1.044 397 R CA -1.510 54.375 56.100 -0.357 0.000 1.105 397 R CB -0.801 29.320 30.300 -0.300 0.000 0.989 397 R HN 0.116 nan 8.270 nan 0.000 0.447 398 P HA 0.127 nan 4.420 nan 0.000 0.271 398 P C 0.620 177.875 177.300 -0.074 0.000 1.216 398 P CA 0.364 63.344 63.100 -0.200 0.000 0.771 398 P CB 0.660 32.258 31.700 -0.169 0.000 0.864 399 G N 1.640 110.424 108.800 -0.027 0.000 2.175 399 G HA2 -0.233 3.731 3.960 0.007 0.000 0.244 399 G HA3 -0.233 3.731 3.960 0.007 0.000 0.244 399 G C 0.013 174.917 174.900 0.007 0.000 0.982 399 G CA -0.446 44.662 45.100 0.013 0.000 0.641 399 G HN 0.466 nan 8.290 nan 0.000 0.527 400 L N 0.522 121.737 121.223 -0.013 0.000 2.485 400 L HA 0.273 4.617 4.340 0.007 0.000 0.275 400 L C 2.088 178.949 176.870 -0.014 0.000 1.207 400 L CA -0.297 54.536 54.840 -0.012 0.000 0.855 400 L CB 0.653 42.698 42.059 -0.023 0.000 1.114 400 L HN 0.150 nan 8.230 nan 0.000 0.485 401 L N 2.379 123.592 121.223 -0.016 0.000 2.084 401 L HA 0.016 4.360 4.340 0.007 0.000 0.202 401 L C 0.306 177.164 176.870 -0.019 0.000 1.074 401 L CA 1.009 55.839 54.840 -0.017 0.000 0.757 401 L CB -0.006 42.041 42.059 -0.019 0.000 0.918 401 L HN 0.670 nan 8.230 nan 0.000 0.444 402 N N -1.140 117.546 118.700 -0.024 0.000 2.623 402 N HA 0.197 4.941 4.740 0.007 0.000 0.256 402 N C 0.375 175.872 175.510 -0.022 0.000 1.045 402 N CA -0.264 52.772 53.050 -0.023 0.000 0.863 402 N CB 2.099 40.569 38.487 -0.028 0.000 1.182 402 N HN -0.184 nan 8.380 nan 0.000 0.523 403 V N 1.438 121.341 119.914 -0.017 0.000 2.488 403 V HA -0.142 3.982 4.120 0.007 0.000 0.246 403 V C 2.336 178.425 176.094 -0.008 0.000 1.046 403 V CA 1.423 63.715 62.300 -0.014 0.000 1.053 403 V CB -0.174 31.640 31.823 -0.016 0.000 0.679 403 V HN 0.517 nan 8.190 nan 0.000 0.458 404 K N 1.372 121.768 120.400 -0.007 0.000 2.057 404 K HA -0.097 4.227 4.320 0.007 0.000 0.207 404 K C -0.399 176.200 176.600 -0.001 0.000 1.049 404 K CA 1.819 58.104 56.287 -0.003 0.000 0.931 404 K CB -1.512 30.985 32.500 -0.004 0.000 0.714 404 K HN 0.360 nan 8.250 nan 0.000 0.440 405 P HA -0.038 nan 4.420 nan 0.000 0.221 405 P C 1.021 178.323 177.300 0.002 0.000 1.150 405 P CA 1.090 64.187 63.100 -0.005 0.000 0.800 405 P CB 0.067 31.757 31.700 -0.017 0.000 0.787 406 I N -0.291 120.280 120.570 0.002 0.000 2.233 406 I HA -0.181 3.993 4.170 0.007 0.000 0.243 406 I C 2.223 178.357 176.117 0.029 0.000 1.093 406 I CA 1.367 62.678 61.300 0.018 0.000 1.380 406 I CB -0.532 37.475 38.000 0.013 0.000 1.067 406 I HN -0.062 nan 8.210 nan 0.000 0.413 407 E N 0.759 120.971 120.200 0.020 0.000 2.110 407 E HA -0.235 4.119 4.350 0.007 0.000 0.193 407 E C 1.634 178.252 176.600 0.030 0.000 0.988 407 E CA 1.310 57.725 56.400 0.025 0.000 0.804 407 E CB -0.133 29.578 29.700 0.017 0.000 0.745 407 E HN 0.457 nan 8.360 nan 0.000 0.458 408 D N 0.882 121.297 120.400 0.024 0.000 2.104 408 D HA -0.157 4.487 4.640 0.007 0.000 0.194 408 D C 2.033 178.353 176.300 0.033 0.000 0.994 408 D CA 0.985 55.000 54.000 0.025 0.000 0.830 408 D CB -0.260 40.550 40.800 0.016 0.000 0.959 408 D HN 0.205 nan 8.370 nan 0.000 0.452 409 I N 0.651 121.244 120.570 0.038 0.000 2.226 409 I HA -0.273 3.901 4.170 0.007 0.000 0.245 409 I C 2.647 178.800 176.117 0.061 0.000 1.100 409 I CA 1.037 62.367 61.300 0.050 0.000 1.374 409 I CB -0.311 37.728 38.000 0.065 0.000 1.057 409 I HN 0.011 nan 8.210 nan 0.000 0.413 410 Q N 0.837 120.674 119.800 0.063 0.000 2.084 410 Q HA -0.251 4.093 4.340 0.007 0.000 0.202 410 Q C 1.773 177.821 176.000 0.081 0.000 0.978 410 Q CA 1.913 57.759 55.803 0.072 0.000 0.844 410 Q CB 0.041 28.817 28.738 0.062 0.000 0.898 410 Q HN 0.457 nan 8.270 nan 0.000 0.426 411 D N 0.150 120.592 120.400 0.069 0.000 2.123 411 D HA -0.171 4.473 4.640 0.007 0.000 0.196 411 D C 1.596 177.937 176.300 0.069 0.000 0.992 411 D CA 1.148 55.191 54.000 0.072 0.000 0.833 411 D CB -0.508 40.324 40.800 0.053 0.000 0.954 411 D HN 0.251 nan 8.370 nan 0.000 0.455 412 N N 0.473 119.208 118.700 0.057 0.000 2.069 412 N HA -0.109 4.635 4.740 0.007 0.000 0.191 412 N C 1.899 177.450 175.510 0.068 0.000 1.031 412 N CA 0.839 53.920 53.050 0.051 0.000 0.852 412 N CB -0.378 38.134 38.487 0.041 0.000 1.018 412 N HN 0.155 nan 8.380 nan 0.000 0.423 413 L N -0.410 120.864 121.223 0.086 0.000 2.083 413 L HA -0.133 4.211 4.340 0.007 0.000 0.209 413 L C 2.057 179.015 176.870 0.147 0.000 1.083 413 L CA 0.454 55.361 54.840 0.112 0.000 0.752 413 L CB -0.423 41.704 42.059 0.113 0.000 0.899 413 L HN 0.228 nan 8.230 nan 0.000 0.433 414 L N -0.258 121.062 121.223 0.163 0.000 2.046 414 L HA -0.220 4.124 4.340 0.007 0.000 0.208 414 L C 2.612 179.577 176.870 0.158 0.000 1.077 414 L CA 1.739 56.731 54.840 0.253 0.000 0.747 414 L CB -1.093 41.131 42.059 0.275 0.000 0.896 414 L HN 0.347 nan 8.230 nan 0.000 0.432 415 Q N -1.293 118.548 119.800 0.069 0.000 2.084 415 Q HA -0.163 4.181 4.340 0.007 0.000 0.202 415 Q C 2.276 178.267 176.000 -0.016 0.000 0.978 415 Q CA 1.640 57.434 55.803 -0.016 0.000 0.844 415 Q CB -0.166 28.572 28.738 -0.001 0.000 0.898 415 Q HN 0.551 nan 8.270 nan 0.000 0.426 416 A N 0.784 123.628 122.820 0.039 0.000 1.940 416 A HA -0.201 4.123 4.320 0.007 0.000 0.219 416 A C 2.014 179.636 177.584 0.063 0.000 1.176 416 A CA 1.224 53.291 52.037 0.051 0.000 0.631 416 A CB -0.628 18.420 19.000 0.081 0.000 0.814 416 A HN 0.355 nan 8.150 nan 0.000 0.446 417 L N 0.022 121.313 121.223 0.114 0.000 2.017 417 L HA -0.153 4.191 4.340 0.007 0.000 0.208 417 L C 2.274 179.180 176.870 0.061 0.000 1.073 417 L CA 2.657 57.603 54.840 0.178 0.000 0.745 417 L CB -0.775 41.503 42.059 0.365 0.000 0.894 417 L HN 0.597 nan 8.230 nan 0.000 0.432 418 E N -0.854 119.231 120.200 -0.191 0.000 2.038 418 E HA -0.281 4.073 4.350 0.007 0.000 0.195 418 E C 2.218 178.689 176.600 -0.214 0.000 1.000 418 E CA 1.675 57.757 56.400 -0.530 0.000 0.803 418 E CB -0.284 28.920 29.700 -0.827 0.000 0.750 418 E HN 0.396 nan 8.360 nan 0.000 0.448 419 L N 1.388 122.532 121.223 -0.131 0.000 2.042 419 L HA -0.239 4.105 4.340 0.007 0.000 0.210 419 L C 2.494 179.348 176.870 -0.026 0.000 1.076 419 L CA 2.122 56.921 54.840 -0.067 0.000 0.749 419 L CB -0.802 41.231 42.059 -0.043 0.000 0.893 419 L HN 0.178 nan 8.230 nan 0.000 0.432 420 Q N -0.527 119.275 119.800 0.004 0.000 2.096 420 Q HA -0.201 4.143 4.340 0.007 0.000 0.204 420 Q C 2.069 178.099 176.000 0.051 0.000 0.982 420 Q CA 2.167 57.986 55.803 0.028 0.000 0.850 420 Q CB -0.474 28.299 28.738 0.058 0.000 0.901 420 Q HN 0.618 nan 8.270 nan 0.000 0.422 421 L N -0.365 120.902 121.223 0.073 0.000 2.217 421 L HA -0.072 4.272 4.340 0.007 0.000 0.211 421 L C 2.326 179.252 176.870 0.094 0.000 1.107 421 L CA 1.048 55.968 54.840 0.133 0.000 0.783 421 L CB -0.274 41.860 42.059 0.125 0.000 0.919 421 L HN 0.175 nan 8.230 nan 0.000 0.442 422 K N -0.362 120.052 120.400 0.023 0.000 2.103 422 K HA -0.116 4.208 4.320 0.007 0.000 0.204 422 K C 1.957 178.555 176.600 -0.003 0.000 1.052 422 K CA 0.860 57.150 56.287 0.005 0.000 0.945 422 K CB 0.049 32.532 32.500 -0.027 0.000 0.722 422 K HN 0.057 nan 8.250 nan 0.000 0.443 423 L N 1.278 122.493 121.223 -0.014 0.000 2.095 423 L HA -0.062 4.282 4.340 0.007 0.000 0.204 423 L C 1.774 178.605 176.870 -0.065 0.000 1.080 423 L CA 1.619 56.438 54.840 -0.035 0.000 0.759 423 L CB -0.765 41.273 42.059 -0.035 0.000 0.914 423 L HN 0.253 nan 8.230 nan 0.000 0.439 424 N N -1.633 117.021 118.700 -0.076 0.000 2.405 424 N HA -0.063 4.681 4.740 0.007 0.000 0.175 424 N C -0.192 175.057 175.510 -0.435 0.000 1.051 424 N CA 0.212 53.132 53.050 -0.217 0.000 0.899 424 N CB 0.329 38.703 38.487 -0.187 0.000 1.000 424 N HN 0.389 nan 8.380 nan 0.000 0.451 425 H N -0.809 118.237 119.070 -0.040 0.000 2.439 425 H HA 0.248 4.808 4.556 0.007 0.000 0.228 425 H C -1.928 173.382 175.328 -0.030 0.000 1.423 425 H CA -1.217 54.808 56.048 -0.039 0.000 1.386 425 H CB 1.501 31.237 29.762 -0.044 0.000 1.641 425 H HN 0.231 nan 8.280 nan 0.000 0.508 426 P HA -0.103 nan 4.420 nan 0.000 0.221 426 P C 0.744 178.055 177.300 0.020 0.000 1.150 426 P CA 0.979 64.086 63.100 0.013 0.000 0.800 426 P CB 0.526 32.218 31.700 -0.013 0.000 0.787 427 E N -0.674 119.541 120.200 0.025 0.000 2.445 427 E HA 0.115 4.469 4.350 0.007 0.000 0.189 427 E C -0.232 176.382 176.600 0.023 0.000 1.069 427 E CA 0.069 56.480 56.400 0.019 0.000 0.871 427 E CB -0.036 29.671 29.700 0.011 0.000 0.991 427 E HN 0.092 nan 8.360 nan 0.000 0.481 428 S N 0.274 115.994 115.700 0.035 0.000 2.399 428 S HA 0.065 4.539 4.470 0.007 0.000 0.215 428 S C 0.786 175.397 174.600 0.018 0.000 1.456 428 S CA -0.548 57.661 58.200 0.015 0.000 1.199 428 S CB 1.238 64.438 63.200 -0.001 0.000 1.063 428 S HN 0.162 nan 8.310 nan 0.000 0.476 429 S N 1.607 117.316 115.700 0.016 0.000 2.474 429 S HA -0.057 4.417 4.470 0.007 0.000 0.235 429 S C 1.246 175.868 174.600 0.036 0.000 0.997 429 S CA 0.528 58.742 58.200 0.024 0.000 0.949 429 S CB -0.070 63.141 63.200 0.017 0.000 0.766 429 S HN 0.576 nan 8.310 nan 0.000 0.517 430 Q N 0.030 119.845 119.800 0.024 0.000 2.217 430 Q HA 0.368 4.712 4.340 0.007 0.000 0.217 430 Q C 1.668 177.681 176.000 0.021 0.000 0.844 430 Q CA -0.230 55.591 55.803 0.030 0.000 0.957 430 Q CB 0.025 28.767 28.738 0.007 0.000 1.127 430 Q HN 0.468 nan 8.270 nan 0.000 0.503 431 L N 0.257 121.484 121.223 0.005 0.000 2.021 431 L HA -0.250 4.094 4.340 0.007 0.000 0.215 431 L C 2.166 179.039 176.870 0.004 0.000 1.074 431 L CA 1.804 56.616 54.840 -0.046 0.000 0.760 431 L CB -0.356 41.647 42.059 -0.094 0.000 0.889 431 L HN 0.200 nan 8.230 nan 0.000 0.433 432 F N 0.277 120.193 119.950 -0.056 0.000 2.102 432 F HA -0.197 4.334 4.527 0.006 0.000 0.298 432 F C 2.387 178.186 175.800 -0.002 0.000 1.105 432 F CA 1.371 59.358 58.000 -0.022 0.000 1.239 432 F CB -0.463 38.541 39.000 0.005 0.000 0.991 432 F HN 0.081 nan 8.300 nan 0.000 0.474 433 A N 0.625 123.439 122.820 -0.010 0.000 1.908 433 A HA -0.250 4.074 4.320 0.007 0.000 0.218 433 A C 2.254 179.773 177.584 -0.108 0.000 1.181 433 A CA 2.102 54.089 52.037 -0.083 0.000 0.627 433 A CB -0.765 18.246 19.000 0.018 0.000 0.818 433 A HN 0.498 nan 8.150 nan 0.000 0.445 434 K N -0.466 119.885 120.400 -0.083 0.000 2.097 434 K HA -0.025 4.299 4.320 0.007 0.000 0.206 434 K C 1.884 178.420 176.600 -0.108 0.000 1.049 434 K CA 1.205 57.440 56.287 -0.087 0.000 0.933 434 K CB -0.353 32.088 32.500 -0.098 0.000 0.717 434 K HN 0.453 nan 8.250 nan 0.000 0.442 435 L N 0.978 122.097 121.223 -0.174 0.000 2.056 435 L HA -0.150 4.194 4.340 0.007 0.000 0.207 435 L C 2.284 179.133 176.870 -0.035 0.000 1.078 435 L CA 1.023 55.748 54.840 -0.192 0.000 0.749 435 L CB -0.328 41.557 42.059 -0.289 0.000 0.901 435 L HN 0.233 nan 8.230 nan 0.000 0.433 436 L N -0.854 120.270 121.223 -0.166 0.000 2.191 436 L HA -0.226 4.118 4.340 0.007 0.000 0.212 436 L C 2.642 179.507 176.870 -0.008 0.000 1.103 436 L CA 0.918 55.690 54.840 -0.113 0.000 0.769 436 L CB -0.522 41.373 42.059 -0.273 0.000 0.908 436 L HN 0.392 nan 8.230 nan 0.000 0.438 437 Q N 0.310 120.105 119.800 -0.008 0.000 2.096 437 Q HA -0.117 4.227 4.340 0.007 0.000 0.197 437 Q C 2.146 178.201 176.000 0.093 0.000 0.964 437 Q CA 1.167 56.987 55.803 0.029 0.000 0.838 437 Q CB 0.089 28.834 28.738 0.012 0.000 0.906 437 Q HN 0.301 nan 8.270 nan 0.000 0.444 438 K N 0.012 120.500 120.400 0.147 0.000 2.209 438 K HA -0.070 4.254 4.320 0.007 0.000 0.204 438 K C 2.063 178.835 176.600 0.288 0.000 1.048 438 K CA 0.697 57.149 56.287 0.275 0.000 0.940 438 K CB -0.258 32.481 32.500 0.397 0.000 0.729 438 K HN 0.283 nan 8.250 nan 0.000 0.451 439 M N 0.634 120.393 119.600 0.265 0.000 2.108 439 M HA -0.188 4.296 4.480 0.007 0.000 0.261 439 M C 2.318 178.655 176.300 0.062 0.000 1.066 439 M CA 2.277 57.678 55.300 0.169 0.000 1.107 439 M CB -0.471 32.207 32.600 0.129 0.000 1.356 439 M HN 0.308 nan 8.290 nan 0.000 0.406 440 T N -2.347 112.239 114.554 0.053 0.000 2.737 440 T HA -0.142 4.212 4.350 0.007 0.000 0.265 440 T C 1.371 176.078 174.700 0.012 0.000 1.038 440 T CA 1.532 63.643 62.100 0.018 0.000 1.144 440 T CB -0.662 68.216 68.868 0.017 0.000 0.866 440 T HN 0.218 nan 8.240 nan 0.000 0.434 441 D N 1.697 122.129 120.400 0.053 0.000 2.154 441 D HA -0.113 4.531 4.640 0.007 0.000 0.190 441 D C 2.097 178.368 176.300 -0.047 0.000 1.003 441 D CA 1.241 55.276 54.000 0.059 0.000 0.849 441 D CB -0.699 40.212 40.800 0.185 0.000 0.942 441 D HN 0.355 nan 8.370 nan 0.000 0.446 442 L N -0.075 121.100 121.223 -0.080 0.000 2.012 442 L HA -0.198 4.146 4.340 0.007 0.000 0.210 442 L C 2.617 179.332 176.870 -0.258 0.000 1.073 442 L CA 1.238 55.910 54.840 -0.280 0.000 0.748 442 L CB -0.263 41.671 42.059 -0.208 0.000 0.891 442 L HN -0.009 nan 8.230 nan 0.000 0.431 443 R N -0.353 120.066 120.500 -0.136 0.000 2.105 443 R HA -0.215 4.129 4.340 0.007 0.000 0.239 443 R C 2.313 178.546 176.300 -0.113 0.000 1.135 443 R CA 1.625 57.663 56.100 -0.103 0.000 0.967 443 R CB -0.034 30.231 30.300 -0.058 0.000 0.861 443 R HN 0.452 nan 8.270 nan 0.000 0.442 444 Q N -0.230 119.505 119.800 -0.107 0.000 2.049 444 Q HA -0.083 4.261 4.340 0.007 0.000 0.198 444 Q C 2.021 177.938 176.000 -0.139 0.000 0.971 444 Q CA 1.280 57.029 55.803 -0.089 0.000 0.833 444 Q CB 0.032 28.742 28.738 -0.047 0.000 0.896 444 Q HN 0.362 nan 8.270 nan 0.000 0.434 445 I N 0.132 120.564 120.570 -0.229 0.000 2.454 445 I HA -0.162 4.012 4.170 0.007 0.000 0.254 445 I C 2.114 177.958 176.117 -0.454 0.000 1.156 445 I CA 1.040 62.142 61.300 -0.329 0.000 1.433 445 I CB -1.174 36.511 38.000 -0.525 0.000 1.082 445 I HN 0.031 nan 8.210 nan 0.000 0.432 446 V N 1.773 121.399 119.914 -0.479 0.000 2.871 446 V HA -0.177 3.947 4.120 0.007 0.000 0.256 446 V C 2.798 178.798 176.094 -0.156 0.000 1.082 446 V CA 1.961 64.008 62.300 -0.422 0.000 1.105 446 V CB -0.935 30.689 31.823 -0.331 0.000 0.713 446 V HN 0.608 nan 8.190 nan 0.000 0.473 447 T N -2.061 112.426 114.554 -0.111 0.000 2.833 447 T HA -0.240 4.114 4.350 0.007 0.000 0.269 447 T C 1.619 176.306 174.700 -0.021 0.000 1.054 447 T CA 1.724 63.796 62.100 -0.046 0.000 1.135 447 T CB -0.287 68.564 68.868 -0.030 0.000 0.869 447 T HN 0.553 nan 8.240 nan 0.000 0.466 448 E N 0.220 120.411 120.200 -0.015 0.000 2.038 448 E HA -0.214 4.140 4.350 0.007 0.000 0.195 448 E C 2.156 178.799 176.600 0.072 0.000 1.000 448 E CA 1.576 57.994 56.400 0.029 0.000 0.803 448 E CB -0.281 29.451 29.700 0.054 0.000 0.750 448 E HN 0.723 nan 8.360 nan 0.000 0.448 449 H N 0.391 119.467 119.070 0.011 0.000 2.290 449 H HA -0.127 4.433 4.556 0.007 0.000 0.298 449 H C 1.999 177.370 175.328 0.072 0.000 1.087 449 H CA 1.869 57.963 56.048 0.076 0.000 1.291 449 H CB -0.457 29.388 29.762 0.138 0.000 1.369 449 H HN -0.033 nan 8.280 nan 0.000 0.492 450 V N 0.382 120.256 119.914 -0.067 0.000 2.317 450 V HA -0.323 3.801 4.120 0.007 0.000 0.251 450 V C 2.464 178.584 176.094 0.043 0.000 1.065 450 V CA 2.364 64.696 62.300 0.055 0.000 1.049 450 V CB -0.542 31.259 31.823 -0.036 0.000 0.651 450 V HN 0.435 nan 8.190 nan 0.000 0.450 451 Q N -0.930 118.857 119.800 -0.020 0.000 2.083 451 Q HA -0.007 4.337 4.340 0.007 0.000 0.198 451 Q C 2.119 178.056 176.000 -0.106 0.000 0.969 451 Q CA 1.197 56.971 55.803 -0.048 0.000 0.838 451 Q CB -0.426 28.293 28.738 -0.031 0.000 0.900 451 Q HN 0.458 nan 8.270 nan 0.000 0.436 452 L N -0.166 120.991 121.223 -0.109 0.000 2.261 452 L HA -0.158 4.186 4.340 0.007 0.000 0.216 452 L C 1.350 178.079 176.870 -0.235 0.000 1.114 452 L CA 0.889 55.641 54.840 -0.146 0.000 0.777 452 L CB -0.135 41.878 42.059 -0.078 0.000 0.910 452 L HN 0.301 nan 8.230 nan 0.000 0.440 453 L N -1.135 119.880 121.223 -0.348 0.000 2.567 453 L HA -0.019 4.325 4.340 0.007 0.000 0.225 453 L C 2.153 178.764 176.870 -0.431 0.000 1.119 453 L CA 0.909 55.435 54.840 -0.524 0.000 0.871 453 L CB -0.098 41.289 42.059 -1.119 0.000 1.036 453 L HN 0.186 nan 8.230 nan 0.000 0.459 454 Q N -1.275 118.357 119.800 -0.281 0.000 2.451 454 Q HA -0.022 4.322 4.340 0.007 0.000 0.206 454 Q C 2.060 177.973 176.000 -0.145 0.000 0.947 454 Q CA 0.889 56.587 55.803 -0.175 0.000 0.937 454 Q CB 0.212 28.889 28.738 -0.103 0.000 1.025 454 Q HN 0.556 nan 8.270 nan 0.000 0.511 455 V N -0.953 118.859 119.914 -0.170 0.000 2.867 455 V HA -0.174 3.950 4.120 0.007 0.000 0.260 455 V C 1.853 177.866 176.094 -0.135 0.000 1.099 455 V CA 1.237 63.440 62.300 -0.161 0.000 1.122 455 V CB -0.884 30.805 31.823 -0.223 0.000 0.708 455 V HN 0.400 nan 8.190 nan 0.000 0.490 456 I N -1.508 118.987 120.570 -0.124 0.000 3.444 456 I HA 0.102 4.276 4.170 0.007 0.000 0.287 456 I C 2.057 178.137 176.117 -0.061 0.000 1.302 456 I CA 1.156 62.410 61.300 -0.077 0.000 1.368 456 I CB -0.876 37.082 38.000 -0.070 0.000 1.048 456 I HN 0.192 nan 8.210 nan 0.000 0.487 457 K N 1.888 122.246 120.400 -0.070 0.000 2.063 457 K HA -0.073 4.251 4.320 0.007 0.000 0.208 457 K C -0.037 176.538 176.600 -0.042 0.000 1.048 457 K CA 1.338 57.594 56.287 -0.050 0.000 0.928 457 K CB 0.161 32.631 32.500 -0.050 0.000 0.713 457 K HN 0.474 nan 8.250 nan 0.000 0.442 458 K N -0.646 119.722 120.400 -0.052 0.000 3.042 458 K HA -0.045 4.279 4.320 0.007 0.000 0.351 458 K C -0.073 176.488 176.600 -0.065 0.000 1.227 458 K CA 0.067 56.326 56.287 -0.047 0.000 0.969 458 K CB 0.410 32.890 32.500 -0.034 0.000 1.306 458 K HN 0.209 nan 8.250 nan 0.000 0.407 459 T N -0.567 113.944 114.554 -0.072 0.000 5.978 459 T HA 0.010 4.364 4.350 0.007 0.000 0.355 459 T C 0.066 174.743 174.700 -0.038 0.000 0.861 459 T CA 0.552 62.622 62.100 -0.051 0.000 1.159 459 T CB -0.164 68.673 68.868 -0.051 0.000 1.192 459 T HN 0.644 nan 8.240 nan 0.000 0.306 460 E N 1.099 121.291 120.200 -0.014 0.000 2.269 460 E HA -0.183 4.171 4.350 0.007 0.000 0.223 460 E C 1.147 177.766 176.600 0.032 0.000 1.244 460 E CA 0.950 57.377 56.400 0.044 0.000 0.713 460 E CB -2.579 27.160 29.700 0.065 0.000 1.178 460 E HN 0.946 nan 8.360 nan 0.000 0.370 461 T N -3.610 110.955 114.554 0.018 0.000 3.025 461 T HA -0.162 4.192 4.350 0.007 0.000 0.270 461 T C 1.155 175.867 174.700 0.019 0.000 1.126 461 T CA 1.398 63.505 62.100 0.010 0.000 1.105 461 T CB 0.025 68.896 68.868 0.004 0.000 0.884 461 T HN 0.188 nan 8.240 nan 0.000 0.522 462 D N -0.978 119.442 120.400 0.033 0.000 2.395 462 D HA 0.197 4.841 4.640 0.007 0.000 0.213 462 D C 1.677 178.004 176.300 0.045 0.000 1.110 462 D CA -0.202 53.818 54.000 0.033 0.000 0.835 462 D CB -0.094 40.723 40.800 0.030 0.000 0.965 462 D HN 0.074 nan 8.370 nan 0.000 0.505 463 M N 0.395 120.029 119.600 0.058 0.000 2.074 463 M HA 0.013 4.497 4.480 0.007 0.000 0.258 463 M C 0.678 177.008 176.300 0.051 0.000 1.083 463 M CA 1.209 56.551 55.300 0.071 0.000 1.128 463 M CB -1.264 31.390 32.600 0.089 0.000 1.301 463 M HN 0.202 nan 8.290 nan 0.000 0.417 464 S N 0.821 116.539 115.700 0.029 0.000 3.471 464 S HA -0.160 4.314 4.470 0.007 0.000 0.577 464 S C -0.493 174.119 174.600 0.020 0.000 0.626 464 S CA -0.255 57.954 58.200 0.016 0.000 1.399 464 S CB -1.287 61.923 63.200 0.018 0.000 0.984 464 S HN 0.316 nan 8.310 nan 0.000 0.905 465 L N 6.518 127.742 121.223 0.001 0.000 2.426 465 L HA 0.380 4.724 4.340 0.007 0.000 0.271 465 L C 1.247 178.126 176.870 0.015 0.000 1.169 465 L CA 0.142 54.985 54.840 0.006 0.000 0.836 465 L CB 0.696 42.734 42.059 -0.034 0.000 1.112 465 L HN 0.838 nan 8.230 nan 0.000 0.465 466 H N 6.485 125.514 119.070 -0.069 0.000 3.125 466 H HA -0.017 4.543 4.556 0.007 0.000 0.310 466 H C -1.758 173.537 175.328 -0.054 0.000 0.980 466 H CA -0.893 55.088 56.048 -0.111 0.000 1.422 466 H CB 1.039 30.663 29.762 -0.231 0.000 1.432 466 H HN 0.483 nan 8.280 nan 0.000 0.577 467 P HA -0.233 nan 4.420 nan 0.000 0.216 467 P C 1.832 179.191 177.300 0.100 0.000 1.154 467 P CA 0.958 64.022 63.100 -0.059 0.000 0.865 467 P CB 0.173 31.779 31.700 -0.157 0.000 0.789 468 L N -1.144 120.248 121.223 0.281 0.000 2.056 468 L HA -0.112 4.232 4.340 0.007 0.000 0.207 468 L C 2.301 179.269 176.870 0.164 0.000 1.078 468 L CA 1.696 56.657 54.840 0.201 0.000 0.749 468 L CB -1.262 40.903 42.059 0.177 0.000 0.901 468 L HN -0.148 nan 8.230 nan 0.000 0.433 469 L N -1.051 120.304 121.223 0.221 0.000 2.141 469 L HA -0.199 4.145 4.340 0.007 0.000 0.209 469 L C 2.631 179.744 176.870 0.406 0.000 1.094 469 L CA 1.090 56.117 54.840 0.313 0.000 0.763 469 L CB -0.735 41.497 42.059 0.289 0.000 0.908 469 L HN 0.398 nan 8.230 nan 0.000 0.437 470 Q N 0.072 120.000 119.800 0.213 0.000 2.061 470 Q HA -0.225 4.119 4.340 0.007 0.000 0.204 470 Q C 2.095 178.187 176.000 0.154 0.000 0.984 470 Q CA 1.528 57.424 55.803 0.154 0.000 0.846 470 Q CB -0.156 28.622 28.738 0.066 0.000 0.902 470 Q HN 0.583 nan 8.270 nan 0.000 0.421 471 E N 0.567 120.831 120.200 0.107 0.000 2.077 471 E HA -0.158 4.196 4.350 0.007 0.000 0.193 471 E C 2.005 178.616 176.600 0.017 0.000 0.989 471 E CA 0.881 57.312 56.400 0.052 0.000 0.800 471 E CB -0.137 29.582 29.700 0.031 0.000 0.746 471 E HN 0.383 nan 8.360 nan 0.000 0.452 472 I N 0.101 120.675 120.570 0.007 0.000 2.614 472 I HA -0.237 3.937 4.170 0.007 0.000 0.258 472 I C 1.687 177.686 176.117 -0.196 0.000 1.189 472 I CA 1.026 62.238 61.300 -0.147 0.000 1.462 472 I CB -0.123 37.727 38.000 -0.251 0.000 1.092 472 I HN 0.074 nan 8.210 nan 0.000 0.442 473 Y N 1.232 121.548 120.300 0.026 0.000 2.389 473 Y HA 0.053 4.607 4.550 0.007 0.000 0.292 473 Y C 1.474 177.360 175.900 -0.023 0.000 1.117 473 Y CA 0.125 58.236 58.100 0.017 0.000 1.195 473 Y CB 0.035 38.493 38.460 -0.003 0.000 1.076 473 Y HN 0.029 nan 8.280 nan 0.000 0.548 474 K N 0.936 121.404 120.400 0.113 0.000 2.237 474 K HA 0.061 4.385 4.320 0.007 0.000 0.270 474 K C -0.782 175.828 176.600 0.018 0.000 1.015 474 K CA -0.015 56.307 56.287 0.059 0.000 0.949 474 K CB 0.745 33.275 32.500 0.049 0.000 0.976 474 K HN 0.142 nan 8.250 nan 0.000 0.472 475 D N 0.348 120.764 120.400 0.026 0.000 2.718 475 D HA -0.169 4.475 4.640 0.007 0.000 0.242 475 D C -0.820 175.504 176.300 0.039 0.000 1.123 475 D CA 0.795 54.813 54.000 0.030 0.000 0.690 475 D CB -1.038 39.778 40.800 0.026 0.000 1.059 475 D HN 0.448 nan 8.370 nan 0.000 0.429 476 L N 0.000 121.250 121.223 0.045 0.000 2.949 476 L HA 0.000 4.344 4.340 0.007 0.000 0.249 476 L CA 0.000 54.880 54.840 0.066 0.000 0.813 476 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502