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 3h68_1_A DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNVK PMAYA 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.944 175.900 0.074 0.000 1.272 176 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 176 Y CB 0.000 38.576 38.460 0.193 0.000 1.050 177 S N 2.137 117.591 115.700 -0.410 0.000 2.650 177 S HA 0.496 4.967 4.470 0.003 0.000 0.240 177 S C 0.688 174.804 174.600 -0.808 0.000 1.007 177 S CA 0.036 58.005 58.200 -0.386 0.000 0.984 177 S CB 0.554 63.709 63.200 -0.076 0.000 0.910 177 S HN 0.942 nan 8.310 nan 0.000 0.509 178 G N 2.075 109.815 108.800 -1.767 0.000 2.535 178 G HA2 0.551 4.513 3.960 0.003 0.000 0.282 178 G HA3 0.551 4.513 3.960 0.003 0.000 0.282 178 G C -2.976 171.205 174.900 -1.199 0.000 1.350 178 G CA -1.909 41.814 45.100 -2.294 0.000 1.039 178 G HN 0.206 nan 8.290 nan 0.000 0.509 179 P HA 0.183 nan 4.420 nan 0.000 0.265 179 P C -0.545 176.775 177.300 0.034 0.000 1.193 179 P CA 0.364 63.169 63.100 -0.493 0.000 0.765 179 P CB 0.570 31.784 31.700 -0.810 0.000 0.823 180 K N 2.673 123.182 120.400 0.182 0.000 2.422 180 K HA 0.437 4.759 4.320 0.003 0.000 0.251 180 K C -0.082 176.601 176.600 0.139 0.000 0.933 180 K CA -0.926 55.482 56.287 0.202 0.000 0.798 180 K CB 1.928 34.473 32.500 0.075 0.000 1.238 180 K HN 0.370 nan 8.250 nan 0.000 0.428 181 L N 1.769 122.904 121.223 -0.147 0.000 2.467 181 L HA 0.126 4.468 4.340 0.003 0.000 0.270 181 L C 0.561 177.320 176.870 -0.186 0.000 1.205 181 L CA 0.153 54.761 54.840 -0.388 0.000 0.828 181 L CB 0.164 41.954 42.059 -0.449 0.000 1.101 181 L HN 0.385 nan 8.230 nan 0.000 0.479 182 E N 1.991 122.080 120.200 -0.185 0.000 2.115 182 E HA 0.111 4.463 4.350 0.003 0.000 0.282 182 E C -0.894 175.632 176.600 -0.122 0.000 0.987 182 E CA -0.531 55.800 56.400 -0.116 0.000 0.797 182 E CB 0.734 30.381 29.700 -0.088 0.000 1.086 182 E HN 0.469 nan 8.360 nan 0.000 0.397 183 D N 2.923 123.263 120.400 -0.099 0.000 2.708 183 D HA -0.203 4.439 4.640 0.003 0.000 0.236 183 D C 0.877 177.109 176.300 -0.114 0.000 1.146 183 D CA 1.481 55.425 54.000 -0.093 0.000 0.662 183 D CB -1.331 39.421 40.800 -0.080 0.000 1.059 183 D HN 1.027 nan 8.370 nan 0.000 0.428 184 G N -0.281 108.438 108.800 -0.135 0.000 2.166 184 G HA2 -0.368 3.594 3.960 0.003 0.000 0.260 184 G HA3 -0.368 3.594 3.960 0.003 0.000 0.260 184 G C 0.253 175.033 174.900 -0.200 0.000 0.986 184 G CA 1.056 46.063 45.100 -0.155 0.000 0.683 184 G HN 0.730 nan 8.290 nan 0.000 0.527 185 K N 0.087 120.351 120.400 -0.227 0.000 2.435 185 K HA 0.674 4.996 4.320 0.003 0.000 0.251 185 K C -0.054 176.333 176.600 -0.356 0.000 0.954 185 K CA -0.720 55.411 56.287 -0.259 0.000 0.820 185 K CB 2.212 34.598 32.500 -0.190 0.000 1.292 185 K HN 0.171 nan 8.250 nan 0.000 0.436 186 V N 2.480 122.162 119.914 -0.388 0.000 2.715 186 V HA 0.191 4.313 4.120 0.003 0.000 0.299 186 V C 0.453 176.385 176.094 -0.271 0.000 1.054 186 V CA 0.235 62.272 62.300 -0.439 0.000 1.077 186 V CB 0.907 32.512 31.823 -0.364 0.000 0.972 186 V HN 1.032 nan 8.190 nan 0.000 0.484 187 T N 1.684 116.132 114.554 -0.178 0.000 2.865 187 T HA 0.449 4.801 4.350 0.003 0.000 0.294 187 T C 0.862 175.523 174.700 -0.065 0.000 1.119 187 T CA -0.631 61.401 62.100 -0.114 0.000 1.007 187 T CB 1.533 70.363 68.868 -0.064 0.000 1.225 187 T HN 0.320 nan 8.240 nan 0.000 0.515 188 I N 1.609 122.149 120.570 -0.052 0.000 2.286 188 I HA -0.148 4.024 4.170 0.003 0.000 0.248 188 I C 2.309 178.429 176.117 0.005 0.000 1.115 188 I CA 2.396 63.698 61.300 0.003 0.000 1.392 188 I CB -0.955 37.091 38.000 0.076 0.000 1.065 188 I HN 0.902 nan 8.210 nan 0.000 0.418 189 S N 0.789 116.494 115.700 0.008 0.000 2.368 189 S HA -0.265 4.207 4.470 0.003 0.000 0.225 189 S C 2.137 176.731 174.600 -0.009 0.000 1.030 189 S CA 1.240 59.439 58.200 -0.001 0.000 0.999 189 S CB -1.437 61.762 63.200 -0.001 0.000 0.844 189 S HN 0.530 nan 8.310 nan 0.000 0.459 190 F N 2.309 122.174 119.950 -0.142 0.000 2.134 190 F HA -0.039 4.490 4.527 0.004 0.000 0.299 190 F C 2.323 177.992 175.800 -0.217 0.000 1.097 190 F CA 1.507 59.400 58.000 -0.179 0.000 1.264 190 F CB -0.313 38.574 39.000 -0.189 0.000 1.001 190 F HN 0.068 nan 8.300 nan 0.000 0.479 191 M N 0.557 120.084 119.600 -0.123 0.000 2.159 191 M HA -0.189 4.292 4.480 0.003 0.000 0.263 191 M C 2.033 178.159 176.300 -0.291 0.000 1.063 191 M CA 1.623 56.703 55.300 -0.367 0.000 1.110 191 M CB -1.216 31.032 32.600 -0.587 0.000 1.374 191 M HN 0.173 nan 8.290 nan 0.000 0.411 192 K N 0.012 120.320 120.400 -0.152 0.000 2.057 192 K HA -0.141 4.181 4.320 0.003 0.000 0.206 192 K C 1.950 178.480 176.600 -0.118 0.000 1.050 192 K CA 1.205 57.447 56.287 -0.074 0.000 0.935 192 K CB -0.123 32.364 32.500 -0.022 0.000 0.715 192 K HN 0.441 nan 8.250 nan 0.000 0.439 193 E N 0.739 120.817 120.200 -0.204 0.000 2.077 193 E HA -0.205 4.147 4.350 0.003 0.000 0.193 193 E C 2.007 178.424 176.600 -0.304 0.000 0.989 193 E CA 0.821 57.081 56.400 -0.233 0.000 0.800 193 E CB -0.066 29.451 29.700 -0.305 0.000 0.746 193 E HN 0.099 nan 8.360 nan 0.000 0.452 194 L N 0.712 121.607 121.223 -0.546 0.000 2.017 194 L HA -0.172 4.170 4.340 0.003 0.000 0.208 194 L C 2.215 178.897 176.870 -0.315 0.000 1.073 194 L CA 1.696 56.154 54.840 -0.636 0.000 0.745 194 L CB -0.287 41.251 42.059 -0.868 0.000 0.894 194 L HN 0.135 nan 8.230 nan 0.000 0.432 195 M N -1.337 118.212 119.600 -0.085 0.000 2.108 195 M HA -0.254 4.228 4.480 0.003 0.000 0.261 195 M C 2.319 178.767 176.300 0.247 0.000 1.066 195 M CA 2.025 57.463 55.300 0.230 0.000 1.107 195 M CB -0.400 32.336 32.600 0.227 0.000 1.356 195 M HN 0.346 nan 8.290 nan 0.000 0.406 196 Q N 0.131 120.010 119.800 0.132 0.000 2.079 196 Q HA -0.178 4.164 4.340 0.003 0.000 0.200 196 Q C 1.847 177.971 176.000 0.208 0.000 0.974 196 Q CA 1.733 57.632 55.803 0.159 0.000 0.840 196 Q CB -0.478 28.327 28.738 0.112 0.000 0.898 196 Q HN 0.642 nan 8.270 nan 0.000 0.430 197 W N -0.409 120.848 121.300 -0.071 0.000 2.335 197 W HA -0.283 4.379 4.660 0.003 0.000 0.311 197 W C 1.235 177.794 176.519 0.067 0.000 1.213 197 W CA 1.449 58.753 57.345 -0.070 0.000 1.274 197 W CB -0.165 29.158 29.460 -0.229 0.000 1.148 197 W HN 0.261 nan 8.180 nan 0.000 0.498 198 Y N 0.722 121.093 120.300 0.118 0.000 2.200 198 Y HA -0.182 4.369 4.550 0.003 0.000 0.290 198 Y C 2.490 178.364 175.900 -0.043 0.000 1.137 198 Y CA 1.515 59.534 58.100 -0.135 0.000 1.163 198 Y CB -1.395 36.751 38.460 -0.522 0.000 0.988 198 Y HN -0.001 nan 8.280 nan 0.000 0.518 199 K N 0.241 120.851 120.400 0.351 0.000 2.074 199 K HA -0.189 4.133 4.320 0.003 0.000 0.209 199 K C 0.851 177.639 176.600 0.314 0.000 1.048 199 K CA 1.938 58.443 56.287 0.363 0.000 0.926 199 K CB -0.119 32.561 32.500 0.301 0.000 0.713 199 K HN 0.150 nan 8.250 nan 0.000 0.444 200 D N 0.637 121.128 120.400 0.153 0.000 2.336 200 D HA -0.040 4.602 4.640 0.003 0.000 0.229 200 D C -0.172 176.117 176.300 -0.017 0.000 1.061 200 D CA 0.459 54.483 54.000 0.040 0.000 0.875 200 D CB 0.375 41.140 40.800 -0.058 0.000 0.904 200 D HN 0.267 nan 8.370 nan 0.000 0.525 201 Q N -0.794 119.036 119.800 0.050 0.000 2.502 201 Q HA -0.192 4.150 4.340 0.003 0.000 0.273 201 Q C -0.349 175.605 176.000 -0.077 0.000 1.127 201 Q CA 0.817 56.648 55.803 0.047 0.000 0.952 201 Q CB -1.202 27.592 28.738 0.094 0.000 1.333 201 Q HN 0.344 nan 8.270 nan 0.000 0.494 202 K N 0.684 120.939 120.400 -0.241 0.000 2.132 202 K HA 0.564 4.886 4.320 0.003 0.000 0.241 202 K C -0.097 176.501 176.600 -0.003 0.000 1.000 202 K CA -0.673 55.346 56.287 -0.446 0.000 0.911 202 K CB 1.169 32.766 32.500 -1.505 0.000 1.093 202 K HN -0.038 nan 8.250 nan 0.000 0.460 203 K N 1.753 122.299 120.400 0.243 0.000 2.244 203 K HA 0.240 4.561 4.320 0.003 0.000 0.260 203 K C -1.028 176.044 176.600 0.787 0.000 0.951 203 K CA -0.791 55.772 56.287 0.460 0.000 0.826 203 K CB 0.911 33.520 32.500 0.183 0.000 1.108 203 K HN 0.339 nan 8.250 nan 0.000 0.433 204 L N 4.534 126.201 121.223 0.739 0.000 2.455 204 L HA 0.130 4.472 4.340 0.003 0.000 0.272 204 L C -0.246 176.892 176.870 0.446 0.000 1.174 204 L CA 0.354 55.527 54.840 0.555 0.000 0.869 204 L CB 0.053 42.379 42.059 0.445 0.000 1.130 204 L HN 0.714 nan 8.230 nan 0.000 0.474 205 H N 3.650 122.753 119.070 0.054 0.000 3.140 205 H HA -0.030 4.527 4.556 0.003 0.000 0.316 205 H C 1.364 176.703 175.328 0.018 0.000 0.986 205 H CA 1.206 57.102 56.048 -0.253 0.000 1.397 205 H CB 0.646 29.827 29.762 -0.969 0.000 1.377 205 H HN 0.686 nan 8.280 nan 0.000 0.585 206 R N 3.925 124.393 120.500 -0.054 0.000 2.154 206 R HA -0.218 4.124 4.340 0.003 0.000 0.248 206 R C 1.201 177.542 176.300 0.068 0.000 1.155 206 R CA 2.031 58.131 56.100 -0.001 0.000 0.979 206 R CB -0.192 30.104 30.300 -0.006 0.000 0.869 206 R HN 0.561 nan 8.270 nan 0.000 0.452 207 K N 0.369 120.961 120.400 0.320 0.000 2.103 207 K HA -0.032 4.290 4.320 0.003 0.000 0.204 207 K C 2.266 178.921 176.600 0.093 0.000 1.052 207 K CA 1.499 57.874 56.287 0.147 0.000 0.945 207 K CB -0.090 32.434 32.500 0.041 0.000 0.722 207 K HN 0.240 nan 8.250 nan 0.000 0.443 208 C N 0.708 120.058 119.300 0.082 0.000 2.446 208 C HA -0.012 4.450 4.460 0.003 0.000 0.277 208 C C 2.925 177.944 174.990 0.048 0.000 1.275 208 C CA 0.720 59.770 59.018 0.053 0.000 1.727 208 C CB -0.796 27.021 27.740 0.128 0.000 2.010 208 C HN 0.527 nan 8.230 nan 0.000 0.486 209 A N -0.380 122.473 122.820 0.055 0.000 1.908 209 A HA -0.246 4.076 4.320 0.003 0.000 0.218 209 A C 1.998 179.507 177.584 -0.125 0.000 1.181 209 A CA 1.914 53.931 52.037 -0.032 0.000 0.627 209 A CB -1.066 17.814 19.000 -0.200 0.000 0.818 209 A HN 0.679 nan 8.150 nan 0.000 0.445 210 Y N 0.530 120.701 120.300 -0.216 0.000 2.128 210 Y HA -0.300 4.252 4.550 0.003 0.000 0.284 210 Y C 2.560 178.352 175.900 -0.181 0.000 1.154 210 Y CA 2.479 60.451 58.100 -0.214 0.000 1.149 210 Y CB -0.443 37.917 38.460 -0.166 0.000 0.976 210 Y HN 0.441 nan 8.280 nan 0.000 0.505 211 Q N -0.021 119.744 119.800 -0.058 0.000 2.096 211 Q HA -0.200 4.142 4.340 0.003 0.000 0.204 211 Q C 2.322 178.172 176.000 -0.251 0.000 0.982 211 Q CA 2.206 57.915 55.803 -0.156 0.000 0.850 211 Q CB -0.226 28.458 28.738 -0.090 0.000 0.901 211 Q HN 0.591 nan 8.270 nan 0.000 0.422 212 I N 0.358 120.807 120.570 -0.201 0.000 2.202 212 I HA -0.293 3.879 4.170 0.003 0.000 0.242 212 I C 2.138 178.093 176.117 -0.270 0.000 1.091 212 I CA 1.000 62.189 61.300 -0.186 0.000 1.368 212 I CB -0.249 37.720 38.000 -0.052 0.000 1.058 212 I HN 0.212 nan 8.210 nan 0.000 0.410 213 L N 0.393 121.413 121.223 -0.339 0.000 2.012 213 L HA -0.212 4.130 4.340 0.003 0.000 0.210 213 L C 2.766 179.355 176.870 -0.468 0.000 1.073 213 L CA 1.650 56.219 54.840 -0.451 0.000 0.748 213 L CB -0.878 40.846 42.059 -0.557 0.000 0.891 213 L HN 0.258 nan 8.230 nan 0.000 0.431 214 V N -2.865 116.718 119.914 -0.552 0.000 2.343 214 V HA -0.287 3.835 4.120 0.003 0.000 0.247 214 V C 2.174 178.069 176.094 -0.332 0.000 1.051 214 V CA 1.568 63.588 62.300 -0.467 0.000 1.036 214 V CB -0.904 30.580 31.823 -0.565 0.000 0.654 214 V HN 0.492 nan 8.190 nan 0.000 0.451 215 Q N -0.113 119.502 119.800 -0.308 0.000 2.079 215 Q HA -0.051 4.291 4.340 0.003 0.000 0.200 215 Q C 2.465 178.314 176.000 -0.252 0.000 0.974 215 Q CA 1.742 57.397 55.803 -0.247 0.000 0.840 215 Q CB -0.238 28.367 28.738 -0.222 0.000 0.898 215 Q HN 0.575 nan 8.270 nan 0.000 0.430 216 V N 1.175 120.905 119.914 -0.307 0.000 2.667 216 V HA -0.210 3.912 4.120 0.003 0.000 0.252 216 V C 2.236 178.144 176.094 -0.309 0.000 1.065 216 V CA 1.465 63.566 62.300 -0.331 0.000 1.083 216 V CB -0.250 31.263 31.823 -0.518 0.000 0.692 216 V HN 0.270 nan 8.190 nan 0.000 0.468 217 K N 0.002 120.216 120.400 -0.310 0.000 2.057 217 K HA -0.265 4.056 4.320 0.003 0.000 0.207 217 K C 2.080 178.495 176.600 -0.308 0.000 1.049 217 K CA 2.106 58.249 56.287 -0.240 0.000 0.931 217 K CB -0.107 32.278 32.500 -0.191 0.000 0.714 217 K HN 0.524 nan 8.250 nan 0.000 0.440 218 E N 0.310 120.341 120.200 -0.281 0.000 2.051 218 E HA -0.148 4.204 4.350 0.003 0.000 0.192 218 E C 1.804 178.253 176.600 -0.251 0.000 0.991 218 E CA 1.477 57.710 56.400 -0.278 0.000 0.799 218 E CB -0.089 29.483 29.700 -0.214 0.000 0.748 218 E HN 0.139 nan 8.360 nan 0.000 0.449 219 V N 0.685 120.482 119.914 -0.194 0.000 2.295 219 V HA -0.265 3.857 4.120 0.003 0.000 0.246 219 V C 2.458 178.484 176.094 -0.113 0.000 1.049 219 V CA 1.863 64.083 62.300 -0.133 0.000 1.024 219 V CB -0.513 31.253 31.823 -0.095 0.000 0.648 219 V HN 0.334 nan 8.190 nan 0.000 0.447 220 L N 0.844 122.002 121.223 -0.108 0.000 2.083 220 L HA -0.140 4.202 4.340 0.003 0.000 0.209 220 L C 2.608 179.437 176.870 -0.070 0.000 1.083 220 L CA 1.782 56.621 54.840 -0.001 0.000 0.752 220 L CB -0.713 41.409 42.059 0.105 0.000 0.899 220 L HN 0.559 nan 8.230 nan 0.000 0.433 221 S N -1.223 114.229 115.700 -0.413 0.000 2.507 221 S HA -0.075 4.397 4.470 0.003 0.000 0.235 221 S C 1.756 176.046 174.600 -0.518 0.000 0.988 221 S CA 0.489 58.094 58.200 -0.992 0.000 0.944 221 S CB -0.122 62.046 63.200 -1.720 0.000 0.762 221 S HN 0.257 nan 8.310 nan 0.000 0.526 222 K N 0.796 121.039 120.400 -0.261 0.000 2.379 222 K HA 0.377 4.698 4.320 0.003 0.000 0.194 222 K C 0.460 177.039 176.600 -0.034 0.000 1.031 222 K CA -0.020 56.184 56.287 -0.139 0.000 1.037 222 K CB -0.219 32.212 32.500 -0.115 0.000 0.824 222 K HN 0.464 nan 8.250 nan 0.000 0.516 223 L N 1.038 122.271 121.223 0.016 0.000 2.375 223 L HA 0.158 4.500 4.340 0.003 0.000 0.271 223 L C 0.940 177.875 176.870 0.108 0.000 1.107 223 L CA -0.412 54.473 54.840 0.075 0.000 0.806 223 L CB 1.160 43.288 42.059 0.114 0.000 1.146 223 L HN -0.063 nan 8.230 nan 0.000 0.447 224 S N 0.395 116.151 115.700 0.093 0.000 2.579 224 S HA 0.004 4.476 4.470 0.003 0.000 0.275 224 S C 1.283 175.958 174.600 0.125 0.000 1.345 224 S CA -0.385 57.875 58.200 0.100 0.000 1.031 224 S CB 1.011 64.254 63.200 0.072 0.000 0.892 224 S HN 0.699 nan 8.310 nan 0.000 0.529 225 T N 3.015 117.644 114.554 0.126 0.000 2.803 225 T HA -0.112 4.240 4.350 0.003 0.000 0.269 225 T C 0.500 175.265 174.700 0.108 0.000 1.052 225 T CA 1.064 63.238 62.100 0.124 0.000 1.136 225 T CB -0.266 68.667 68.868 0.109 0.000 0.864 225 T HN 0.429 nan 8.240 nan 0.000 0.467 226 L N 2.521 123.798 121.223 0.090 0.000 2.277 226 L HA 0.453 4.795 4.340 0.003 0.000 0.284 226 L C -0.690 176.215 176.870 0.058 0.000 1.028 226 L CA -0.583 54.303 54.840 0.075 0.000 0.835 226 L CB 0.865 42.965 42.059 0.067 0.000 1.215 226 L HN -0.165 nan 8.230 nan 0.000 0.425 227 V N 5.017 124.962 119.914 0.051 0.000 2.488 227 V HA 0.253 4.375 4.120 0.003 0.000 0.277 227 V C 0.174 176.260 176.094 -0.013 0.000 1.046 227 V CA -0.363 61.954 62.300 0.028 0.000 0.986 227 V CB 0.909 32.745 31.823 0.021 0.000 0.989 227 V HN 0.711 nan 8.190 nan 0.000 0.475 228 E N 2.935 123.127 120.200 -0.014 0.000 2.155 228 E HA 0.479 4.830 4.350 0.003 0.000 0.264 228 E C -0.781 175.793 176.600 -0.044 0.000 0.886 228 E CA -0.415 55.968 56.400 -0.027 0.000 0.752 228 E CB 1.795 31.490 29.700 -0.009 0.000 1.133 228 E HN 0.648 nan 8.360 nan 0.000 0.414 229 T N 2.048 116.559 114.554 -0.072 0.000 2.841 229 T HA 0.365 4.717 4.350 0.003 0.000 0.283 229 T C -0.329 174.344 174.700 -0.046 0.000 1.000 229 T CA -0.607 61.447 62.100 -0.077 0.000 0.977 229 T CB 1.587 70.357 68.868 -0.163 0.000 0.979 229 T HN 0.222 nan 8.240 nan 0.000 0.446 230 T N 3.576 118.118 114.554 -0.021 0.000 2.794 230 T HA 0.537 4.889 4.350 0.003 0.000 0.280 230 T C -0.776 173.926 174.700 0.004 0.000 0.987 230 T CA -0.618 61.477 62.100 -0.009 0.000 0.993 230 T CB 0.920 69.787 68.868 -0.001 0.000 0.939 230 T HN 0.165 nan 8.240 nan 0.000 0.449 231 L N 3.877 125.100 121.223 -0.000 0.000 2.280 231 L HA 0.460 4.802 4.340 0.003 0.000 0.287 231 L C 0.172 177.046 176.870 0.006 0.000 1.023 231 L CA -0.449 54.395 54.840 0.007 0.000 0.819 231 L CB 0.848 42.903 42.059 -0.006 0.000 1.212 231 L HN 0.528 nan 8.230 nan 0.000 0.420 232 K N 2.072 122.479 120.400 0.013 0.000 2.149 232 K HA 0.108 4.430 4.320 0.003 0.000 0.245 232 K C 1.040 177.640 176.600 0.001 0.000 1.024 232 K CA -0.002 56.289 56.287 0.008 0.000 0.899 232 K CB 0.601 33.108 32.500 0.012 0.000 1.038 232 K HN 0.673 nan 8.250 nan 0.000 0.496 233 E N -0.259 119.940 120.200 -0.000 0.000 2.333 233 E HA -0.168 4.184 4.350 0.003 0.000 0.198 233 E C 0.790 177.385 176.600 -0.009 0.000 1.007 233 E CA 1.513 57.911 56.400 -0.003 0.000 0.845 233 E CB -0.239 29.460 29.700 -0.001 0.000 0.766 233 E HN 0.675 nan 8.360 nan 0.000 0.507 234 T N -2.010 112.538 114.554 -0.011 0.000 3.081 234 T HA 0.108 4.460 4.350 0.003 0.000 0.250 234 T C 0.450 175.132 174.700 -0.029 0.000 1.100 234 T CA -0.225 61.864 62.100 -0.018 0.000 1.038 234 T CB 0.067 68.925 68.868 -0.016 0.000 0.962 234 T HN 0.082 nan 8.240 nan 0.000 0.516 235 E N 1.436 121.621 120.200 -0.025 0.000 2.248 235 E HA 0.529 4.881 4.350 0.003 0.000 0.272 235 E C -0.266 176.302 176.600 -0.054 0.000 1.008 235 E CA -0.915 55.464 56.400 -0.035 0.000 0.856 235 E CB 1.241 30.937 29.700 -0.006 0.000 1.120 235 E HN 0.523 nan 8.360 nan 0.000 0.397 236 K N 1.312 121.660 120.400 -0.087 0.000 2.395 236 K HA 0.753 5.075 4.320 0.003 0.000 0.245 236 K C -1.170 175.350 176.600 -0.133 0.000 1.017 236 K CA -0.851 55.357 56.287 -0.131 0.000 0.852 236 K CB 1.887 34.251 32.500 -0.226 0.000 1.311 236 K HN 0.501 nan 8.250 nan 0.000 0.452 237 I N 0.235 120.714 120.570 -0.152 0.000 2.827 237 I HA 0.278 4.450 4.170 0.003 0.000 0.298 237 I C -1.602 174.413 176.117 -0.170 0.000 1.235 237 I CA -0.333 60.883 61.300 -0.140 0.000 1.021 237 I CB 2.867 40.835 38.000 -0.053 0.000 1.259 237 I HN 0.794 nan 8.210 nan 0.000 0.427 238 T N 5.639 120.035 114.554 -0.263 0.000 2.779 238 T HA 0.540 4.892 4.350 0.003 0.000 0.280 238 T C -0.897 173.695 174.700 -0.180 0.000 0.987 238 T CA -0.381 61.588 62.100 -0.217 0.000 0.966 238 T CB 1.469 69.965 68.868 -0.619 0.000 0.933 238 T HN 0.252 nan 8.240 nan 0.000 0.442 239 V N 3.277 123.165 119.914 -0.042 0.000 2.357 239 V HA 0.406 4.528 4.120 0.003 0.000 0.284 239 V C 0.010 176.098 176.094 -0.010 0.000 1.018 239 V CA -0.842 61.432 62.300 -0.043 0.000 0.841 239 V CB 0.953 32.784 31.823 0.012 0.000 0.991 239 V HN 1.018 nan 8.190 nan 0.000 0.437 240 C N 3.688 122.893 119.300 -0.158 0.000 2.454 240 C HA 0.893 5.355 4.460 0.003 0.000 0.336 240 C C 1.268 176.267 174.990 0.015 0.000 1.189 240 C CA -0.230 58.735 59.018 -0.089 0.000 1.877 240 C CB 1.200 28.690 27.740 -0.416 0.000 2.348 240 C HN 1.045 nan 8.230 nan 0.000 0.508 241 G N 0.768 109.621 108.800 0.088 0.000 2.882 241 G HA2 0.423 4.385 3.960 0.003 0.000 0.164 241 G HA3 0.423 4.385 3.960 0.003 0.000 0.164 241 G C -0.896 174.016 174.900 0.021 0.000 1.429 241 G CA -0.216 44.931 45.100 0.080 0.000 1.059 241 G HN 0.728 nan 8.290 nan 0.000 0.581 242 D N -0.257 120.067 120.400 -0.127 0.000 2.443 242 D HA 0.331 4.973 4.640 0.003 0.000 0.239 242 D C 1.304 177.437 176.300 -0.278 0.000 1.136 242 D CA 0.740 54.587 54.000 -0.254 0.000 0.879 242 D CB 1.392 42.040 40.800 -0.253 0.000 1.195 242 D HN 0.382 nan 8.370 nan 0.000 0.443 243 T N -2.686 111.775 114.554 -0.155 0.000 2.964 243 T HA -0.021 4.331 4.350 0.003 0.000 0.249 243 T C 0.494 175.248 174.700 0.089 0.000 1.000 243 T CA -0.228 61.881 62.100 0.016 0.000 0.992 243 T CB -0.079 68.878 68.868 0.149 0.000 1.087 243 T HN 0.474 nan 8.240 nan 0.000 0.489 244 H N 2.075 121.161 119.070 0.027 0.000 2.527 244 H HA -0.163 4.395 4.556 0.003 0.000 0.321 244 H C 1.548 176.925 175.328 0.081 0.000 1.092 244 H CA 1.101 57.168 56.048 0.032 0.000 1.118 244 H CB -1.813 28.023 29.762 0.124 0.000 1.536 244 H HN 0.969 nan 8.280 nan 0.000 0.407 245 G N 0.777 109.678 108.800 0.168 0.000 2.168 245 G HA2 -0.355 3.607 3.960 0.003 0.000 0.257 245 G HA3 -0.355 3.607 3.960 0.003 0.000 0.257 245 G C 0.453 175.542 174.900 0.316 0.000 0.997 245 G CA 0.544 45.766 45.100 0.203 0.000 0.708 245 G HN 0.603 nan 8.290 nan 0.000 0.520 246 Q N -0.481 119.492 119.800 0.289 0.000 3.181 246 Q HA 0.420 4.762 4.340 0.003 0.000 0.293 246 Q C 1.286 177.450 176.000 0.272 0.000 1.406 246 Q CA -0.777 55.224 55.803 0.331 0.000 1.026 246 Q CB -0.117 28.786 28.738 0.275 0.000 1.630 246 Q HN 0.469 nan 8.270 nan 0.000 0.553 247 F N 0.429 120.457 119.950 0.129 0.000 2.154 247 F HA -0.296 4.233 4.527 0.003 0.000 0.301 247 F C 0.910 176.556 175.800 -0.257 0.000 1.087 247 F CA 1.758 59.680 58.000 -0.130 0.000 1.274 247 F CB 0.091 38.901 39.000 -0.316 0.000 1.009 247 F HN 0.401 nan 8.300 nan 0.000 0.485 248 Y N 0.302 120.513 120.300 -0.149 0.000 2.314 248 Y HA -0.162 4.390 4.550 0.003 0.000 0.293 248 Y C 2.378 178.200 175.900 -0.130 0.000 1.129 248 Y CA 1.385 59.368 58.100 -0.195 0.000 1.201 248 Y CB -0.683 37.747 38.460 -0.050 0.000 0.999 248 Y HN 0.070 nan 8.280 nan 0.000 0.541 249 D N -0.201 120.262 120.400 0.105 0.000 2.183 249 D HA -0.125 4.517 4.640 0.003 0.000 0.203 249 D C 2.152 178.414 176.300 -0.063 0.000 0.969 249 D CA 0.718 54.790 54.000 0.120 0.000 0.842 249 D CB -0.335 40.630 40.800 0.276 0.000 0.957 249 D HN 0.267 nan 8.370 nan 0.000 0.484 250 L N 1.081 122.193 121.223 -0.185 0.000 2.012 250 L HA -0.142 4.200 4.340 0.003 0.000 0.210 250 L C 2.224 178.747 176.870 -0.579 0.000 1.073 250 L CA 1.396 56.002 54.840 -0.391 0.000 0.748 250 L CB -0.593 41.248 42.059 -0.364 0.000 0.891 250 L HN -0.020 nan 8.230 nan 0.000 0.431 251 L N -0.428 120.468 121.223 -0.545 0.000 2.042 251 L HA -0.250 4.092 4.340 0.003 0.000 0.210 251 L C 2.392 179.150 176.870 -0.186 0.000 1.076 251 L CA 1.680 56.314 54.840 -0.344 0.000 0.749 251 L CB -0.815 41.010 42.059 -0.389 0.000 0.893 251 L HN 0.449 nan 8.230 nan 0.000 0.432 252 N N 0.758 119.349 118.700 -0.181 0.000 2.120 252 N HA -0.176 4.565 4.740 0.003 0.000 0.188 252 N C 1.782 177.149 175.510 -0.237 0.000 1.024 252 N CA 1.311 54.287 53.050 -0.123 0.000 0.852 252 N CB -0.138 38.327 38.487 -0.037 0.000 1.003 252 N HN 0.216 nan 8.380 nan 0.000 0.424 253 I N -0.391 119.923 120.570 -0.427 0.000 2.151 253 I HA -0.304 3.868 4.170 0.003 0.000 0.243 253 I C 1.459 177.433 176.117 -0.238 0.000 1.080 253 I CA 1.067 62.062 61.300 -0.507 0.000 1.339 253 I CB -0.439 37.232 38.000 -0.549 0.000 1.039 253 I HN 0.091 nan 8.210 nan 0.000 0.409 254 F N 1.128 120.997 119.950 -0.134 0.000 2.234 254 F HA -0.145 4.383 4.527 0.003 0.000 0.299 254 F C 2.490 178.252 175.800 -0.062 0.000 1.087 254 F CA 1.058 59.001 58.000 -0.095 0.000 1.340 254 F CB -0.960 37.971 39.000 -0.115 0.000 1.031 254 F HN 0.146 nan 8.300 nan 0.000 0.500 255 E N 0.063 120.328 120.200 0.107 0.000 2.107 255 E HA -0.121 4.231 4.350 0.003 0.000 0.191 255 E C 2.290 178.916 176.600 0.043 0.000 0.982 255 E CA 0.809 57.247 56.400 0.064 0.000 0.809 255 E CB -0.272 29.454 29.700 0.042 0.000 0.756 255 E HN 0.353 nan 8.360 nan 0.000 0.459 256 L N 0.467 121.698 121.223 0.013 0.000 2.109 256 L HA -0.098 4.244 4.340 0.003 0.000 0.207 256 L C 1.992 178.888 176.870 0.043 0.000 1.086 256 L CA 0.918 55.780 54.840 0.037 0.000 0.760 256 L CB -0.061 42.032 42.059 0.056 0.000 0.910 256 L HN 0.110 nan 8.230 nan 0.000 0.437 257 N N -0.662 118.040 118.700 0.004 0.000 2.171 257 N HA 0.196 4.938 4.740 0.003 0.000 0.212 257 N C 0.138 175.675 175.510 0.046 0.000 1.184 257 N CA 0.667 53.702 53.050 -0.024 0.000 0.888 257 N CB 0.978 39.284 38.487 -0.302 0.000 1.038 257 N HN 0.238 nan 8.380 nan 0.000 0.517 258 G N 0.426 109.279 108.800 0.088 0.000 2.692 258 G HA2 -0.174 3.788 3.960 0.003 0.000 0.686 258 G HA3 -0.174 3.788 3.960 0.003 0.000 0.686 258 G C -0.766 174.188 174.900 0.090 0.000 1.243 258 G CA -0.517 44.624 45.100 0.069 0.000 0.782 258 G HN 0.199 nan 8.290 nan 0.000 0.625 259 L N 2.072 123.258 121.223 -0.061 0.000 2.483 259 L HA 0.271 4.613 4.340 0.003 0.000 0.275 259 L C -1.360 175.332 176.870 -0.297 0.000 1.220 259 L CA -1.385 53.253 54.840 -0.336 0.000 0.833 259 L CB 0.385 42.279 42.059 -0.275 0.000 1.102 259 L HN 0.401 nan 8.230 nan 0.000 0.490 260 P HA 0.060 nan 4.420 nan 0.000 0.268 260 P C -0.745 176.222 177.300 -0.556 0.000 1.208 260 P CA -0.033 62.877 63.100 -0.315 0.000 0.777 260 P CB 0.942 32.297 31.700 -0.575 0.000 0.875 261 S N -0.028 115.284 115.700 -0.647 0.000 2.636 261 S HA 0.247 4.719 4.470 0.003 0.000 0.266 261 S C 0.479 174.646 174.600 -0.723 0.000 1.147 261 S CA -0.701 56.882 58.200 -1.028 0.000 0.815 261 S CB 0.512 63.423 63.200 -0.481 0.000 1.119 261 S HN 0.192 nan 8.310 nan 0.000 0.470 262 E N 0.892 120.715 120.200 -0.628 0.000 2.333 262 E HA -0.001 4.351 4.350 0.003 0.000 0.198 262 E C 1.520 177.756 176.600 -0.607 0.000 1.007 262 E CA 1.711 57.666 56.400 -0.741 0.000 0.845 262 E CB -0.334 29.076 29.700 -0.482 0.000 0.766 262 E HN 0.800 nan 8.360 nan 0.000 0.507 263 T N -3.204 111.135 114.554 -0.358 0.000 3.054 263 T HA 0.098 4.450 4.350 0.003 0.000 0.255 263 T C 0.588 175.169 174.700 -0.199 0.000 1.035 263 T CA -0.404 61.555 62.100 -0.234 0.000 0.941 263 T CB 0.022 68.791 68.868 -0.166 0.000 1.026 263 T HN 0.011 nan 8.240 nan 0.000 0.533 264 N N 2.294 120.867 118.700 -0.213 0.000 2.791 264 N HA 0.281 5.023 4.740 0.003 0.000 0.265 264 N C -3.204 172.244 175.510 -0.103 0.000 1.580 264 N CA -1.492 51.451 53.050 -0.178 0.000 0.809 264 N CB 1.592 39.995 38.487 -0.141 0.000 1.178 264 N HN 0.134 nan 8.380 nan 0.000 0.499 265 P HA 0.220 nan 4.420 nan 0.000 0.277 265 P C -1.320 175.982 177.300 0.003 0.000 1.240 265 P CA 0.183 63.346 63.100 0.105 0.000 0.798 265 P CB 0.785 32.604 31.700 0.198 0.000 0.979 266 Y N 0.144 120.466 120.300 0.036 0.000 2.536 266 Y HA 0.551 5.103 4.550 0.003 0.000 0.347 266 Y C 0.210 176.027 175.900 -0.139 0.000 1.000 266 Y CA -0.635 57.397 58.100 -0.112 0.000 1.051 266 Y CB 1.864 40.248 38.460 -0.126 0.000 1.259 266 Y HN 0.114 nan 8.280 nan 0.000 0.468 267 I N 3.321 123.881 120.570 -0.017 0.000 2.418 267 I HA 0.302 4.474 4.170 0.003 0.000 0.287 267 I C -1.432 174.624 176.117 -0.101 0.000 1.008 267 I CA -0.528 60.785 61.300 0.022 0.000 1.104 267 I CB 1.150 39.173 38.000 0.038 0.000 1.264 267 I HN 0.358 nan 8.210 nan 0.000 0.438 268 F N 4.205 124.195 119.950 0.066 0.000 2.404 268 F HA 0.290 4.819 4.527 0.003 0.000 0.354 268 F C 0.866 176.848 175.800 0.304 0.000 1.122 268 F CA -0.569 57.556 58.000 0.210 0.000 1.080 268 F CB 0.925 40.086 39.000 0.268 0.000 1.131 268 F HN 0.397 nan 8.300 nan 0.000 0.471 269 N N 2.968 121.847 118.700 0.298 0.000 3.250 269 N HA 0.379 5.121 4.740 0.003 0.000 0.307 269 N C 0.142 175.706 175.510 0.090 0.000 1.355 269 N CA 0.590 53.749 53.050 0.182 0.000 1.192 269 N CB -0.255 38.306 38.487 0.125 0.000 1.478 269 N HN 0.875 nan 8.380 nan 0.000 0.543 270 G N 0.985 109.654 108.800 -0.219 0.000 2.781 270 G HA2 -0.176 3.786 3.960 0.003 0.000 0.683 270 G HA3 -0.176 3.786 3.960 0.003 0.000 0.683 270 G C -0.756 173.458 174.900 -1.144 0.000 1.390 270 G CA -0.410 44.146 45.100 -0.906 0.000 0.850 270 G HN 0.463 nan 8.290 nan 0.000 0.557 271 D N -1.236 118.388 120.400 -1.294 0.000 2.746 271 D HA -0.148 4.493 4.640 0.003 0.000 0.241 271 D C 0.968 176.723 176.300 -0.908 0.000 1.140 271 D CA 1.603 55.010 54.000 -0.990 0.000 0.707 271 D CB -1.145 39.197 40.800 -0.764 0.000 1.034 271 D HN 0.604 nan 8.370 nan 0.000 0.423 272 F N -0.964 118.733 119.950 -0.422 0.000 2.416 272 F HA 0.093 4.622 4.527 0.003 0.000 0.296 272 F C 1.768 177.381 175.800 -0.311 0.000 1.099 272 F CA 0.317 58.121 58.000 -0.326 0.000 1.427 272 F CB -0.213 38.590 39.000 -0.327 0.000 1.079 272 F HN 0.167 nan 8.300 nan 0.000 0.536 273 V N -3.693 116.082 119.914 -0.232 0.000 3.158 273 V HA 0.674 4.795 4.120 0.003 0.000 0.315 273 V C -0.825 175.276 176.094 0.011 0.000 1.148 273 V CA -1.258 60.923 62.300 -0.198 0.000 1.042 273 V CB 1.720 33.149 31.823 -0.657 0.000 1.101 273 V HN 0.081 nan 8.190 nan 0.000 0.448 274 D N 0.255 120.745 120.400 0.149 0.000 10.746 274 D HA -0.063 4.579 4.640 0.003 0.000 0.347 274 D C 0.793 177.187 176.300 0.157 0.000 3.135 274 D CA 0.728 54.870 54.000 0.236 0.000 2.657 274 D CB -0.126 40.843 40.800 0.281 0.000 1.219 274 D HN 1.027 nan 8.370 nan 0.000 0.943 275 R N -1.651 118.916 120.500 0.113 0.000 1.242 275 R HA -0.183 4.159 4.340 0.003 0.000 0.031 275 R C 1.098 177.389 176.300 -0.015 0.000 0.958 275 R CA 2.232 58.329 56.100 -0.005 0.000 1.982 275 R CB -2.069 28.117 30.300 -0.189 0.000 0.179 275 R HN 0.746 nan 8.270 nan 0.000 0.729 276 G N 0.052 108.879 108.800 0.044 0.000 2.527 276 G HA2 0.344 4.305 3.960 0.003 0.000 0.248 276 G HA3 0.344 4.305 3.960 0.003 0.000 0.248 276 G C 0.378 175.272 174.900 -0.010 0.000 1.231 276 G CA 0.312 45.431 45.100 0.031 0.000 0.838 276 G HN 0.244 nan 8.290 nan 0.000 0.570 277 S N 0.041 115.605 115.700 -0.227 0.000 2.582 277 S HA 0.212 4.684 4.470 0.003 0.000 0.234 277 S C -0.251 173.957 174.600 -0.653 0.000 0.961 277 S CA -0.234 57.762 58.200 -0.341 0.000 0.953 277 S CB -0.101 62.827 63.200 -0.454 0.000 0.800 277 S HN 0.486 nan 8.310 nan 0.000 0.471 278 F N 0.432 120.454 119.950 0.119 0.000 2.879 278 F HA 0.397 4.926 4.527 0.003 0.000 0.354 278 F C 1.478 177.290 175.800 0.020 0.000 1.291 278 F CA -0.506 57.526 58.000 0.053 0.000 1.238 278 F CB -0.114 38.954 39.000 0.113 0.000 1.005 278 F HN -0.048 nan 8.300 nan 0.000 0.508 279 S N -0.095 115.689 115.700 0.141 0.000 2.382 279 S HA -0.122 4.350 4.470 0.003 0.000 0.228 279 S C 2.288 176.953 174.600 0.108 0.000 1.027 279 S CA 1.149 59.426 58.200 0.129 0.000 0.991 279 S CB -0.095 63.239 63.200 0.224 0.000 0.823 279 S HN 0.319 nan 8.310 nan 0.000 0.469 280 V N 1.624 121.608 119.914 0.117 0.000 2.407 280 V HA -0.174 3.947 4.120 0.003 0.000 0.248 280 V C 2.284 178.327 176.094 -0.086 0.000 1.055 280 V CA 1.774 64.136 62.300 0.103 0.000 1.049 280 V CB -0.663 31.196 31.823 0.061 0.000 0.662 280 V HN 0.386 nan 8.190 nan 0.000 0.455 281 E N -0.221 119.756 120.200 -0.373 0.000 2.072 281 E HA -0.144 4.208 4.350 0.003 0.000 0.191 281 E C 2.156 178.593 176.600 -0.271 0.000 0.985 281 E CA 1.196 57.052 56.400 -0.907 0.000 0.801 281 E CB -0.476 28.352 29.700 -1.454 0.000 0.750 281 E HN 0.393 nan 8.360 nan 0.000 0.452 282 V N 0.835 120.759 119.914 0.018 0.000 2.255 282 V HA -0.254 3.867 4.120 0.003 0.000 0.247 282 V C 2.199 178.290 176.094 -0.004 0.000 1.051 282 V CA 1.692 64.079 62.300 0.146 0.000 1.018 282 V CB -0.400 31.492 31.823 0.115 0.000 0.641 282 V HN 0.245 nan 8.190 nan 0.000 0.445 283 I N -0.646 119.869 120.570 -0.091 0.000 2.252 283 I HA -0.173 3.999 4.170 0.003 0.000 0.245 283 I C 2.047 178.046 176.117 -0.196 0.000 1.102 283 I CA 1.584 62.714 61.300 -0.284 0.000 1.385 283 I CB -0.297 37.530 38.000 -0.288 0.000 1.064 283 I HN 0.169 nan 8.210 nan 0.000 0.414 284 L N -0.763 120.541 121.223 0.135 0.000 2.156 284 L HA -0.160 4.182 4.340 0.003 0.000 0.208 284 L C 2.309 179.337 176.870 0.263 0.000 1.095 284 L CA 1.346 56.376 54.840 0.316 0.000 0.770 284 L CB -0.904 41.441 42.059 0.476 0.000 0.914 284 L HN 0.196 nan 8.230 nan 0.000 0.439 285 T N 0.309 115.019 114.554 0.259 0.000 2.701 285 T HA -0.129 4.223 4.350 0.003 0.000 0.263 285 T C 1.977 176.768 174.700 0.152 0.000 1.040 285 T CA 1.147 63.383 62.100 0.227 0.000 1.147 285 T CB -0.207 68.931 68.868 0.451 0.000 0.865 285 T HN 0.174 nan 8.240 nan 0.000 0.426 286 L N -0.100 121.180 121.223 0.095 0.000 2.012 286 L HA -0.082 4.259 4.340 0.003 0.000 0.210 286 L C 2.478 179.484 176.870 0.228 0.000 1.073 286 L CA 1.309 56.209 54.840 0.100 0.000 0.748 286 L CB -0.692 41.218 42.059 -0.250 0.000 0.891 286 L HN 0.185 nan 8.230 nan 0.000 0.431 287 F N 0.711 120.705 119.950 0.073 0.000 2.095 287 F HA -0.124 4.405 4.527 0.003 0.000 0.298 287 F C 2.571 178.359 175.800 -0.019 0.000 1.104 287 F CA 1.037 59.074 58.000 0.062 0.000 1.232 287 F CB -1.708 37.347 39.000 0.091 0.000 0.987 287 F HN 0.034 nan 8.300 nan 0.000 0.475 288 G N -0.544 108.335 108.800 0.132 0.000 2.476 288 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 288 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 288 G C 1.630 176.387 174.900 -0.239 0.000 1.164 288 G CA 0.851 45.902 45.100 -0.083 0.000 0.768 288 G HN 0.261 nan 8.290 nan 0.000 0.560 289 F N 0.815 120.592 119.950 -0.289 0.000 2.325 289 F HA 0.154 4.683 4.527 0.003 0.000 0.299 289 F C 2.517 178.040 175.800 -0.462 0.000 1.090 289 F CA 0.888 58.516 58.000 -0.619 0.000 1.392 289 F CB -0.039 38.139 39.000 -1.371 0.000 1.053 289 F HN 0.001 nan 8.300 nan 0.000 0.521 290 K N 0.861 121.277 120.400 0.027 0.000 2.057 290 K HA -0.089 4.233 4.320 0.003 0.000 0.206 290 K C 2.099 178.752 176.600 0.089 0.000 1.050 290 K CA 1.182 57.628 56.287 0.265 0.000 0.935 290 K CB -0.705 32.001 32.500 0.343 0.000 0.715 290 K HN 0.281 nan 8.250 nan 0.000 0.439 291 L N 0.500 121.716 121.223 -0.010 0.000 2.083 291 L HA -0.201 4.141 4.340 0.003 0.000 0.209 291 L C 2.459 179.243 176.870 -0.143 0.000 1.083 291 L CA 0.625 55.411 54.840 -0.091 0.000 0.752 291 L CB -0.409 41.567 42.059 -0.140 0.000 0.899 291 L HN 0.128 nan 8.230 nan 0.000 0.433 292 L N -1.133 119.956 121.223 -0.224 0.000 2.095 292 L HA -0.107 4.235 4.340 0.003 0.000 0.204 292 L C 0.293 176.848 176.870 -0.525 0.000 1.080 292 L CA 1.680 56.247 54.840 -0.456 0.000 0.759 292 L CB -0.129 41.549 42.059 -0.634 0.000 0.914 292 L HN 0.116 nan 8.230 nan 0.000 0.439 293 Y N -0.273 120.075 120.300 0.079 0.000 2.495 293 Y HA 0.388 4.939 4.550 0.003 0.000 0.362 293 Y C -1.746 174.232 175.900 0.130 0.000 0.956 293 Y CA -2.766 55.417 58.100 0.140 0.000 1.127 293 Y CB -0.186 38.388 38.460 0.191 0.000 1.173 293 Y HN 0.102 nan 8.280 nan 0.000 0.639 294 P HA -0.128 nan 4.420 nan 0.000 0.219 294 P C 0.551 177.866 177.300 0.025 0.000 1.146 294 P CA 1.578 64.731 63.100 0.088 0.000 0.808 294 P CB 0.577 32.300 31.700 0.038 0.000 0.779 295 D N -2.215 118.185 120.400 -0.000 0.000 2.339 295 D HA -0.001 4.641 4.640 0.003 0.000 0.217 295 D C 0.759 176.787 176.300 -0.453 0.000 1.050 295 D CA 0.673 54.561 54.000 -0.186 0.000 0.856 295 D CB -0.255 40.386 40.800 -0.264 0.000 0.922 295 D HN 0.396 nan 8.370 nan 0.000 0.518 296 H N -1.760 117.318 119.070 0.013 0.000 3.230 296 H HA 0.266 4.824 4.556 0.003 0.000 0.259 296 H C -0.891 174.444 175.328 0.012 0.000 1.195 296 H CA -0.260 55.809 56.048 0.036 0.000 1.112 296 H CB 0.740 30.549 29.762 0.078 0.000 1.638 296 H HN -0.105 nan 8.280 nan 0.000 0.624 297 F N 1.439 121.218 119.950 -0.285 0.000 2.579 297 F HA 0.372 4.901 4.527 0.003 0.000 0.325 297 F C -1.231 174.448 175.800 -0.203 0.000 1.162 297 F CA -0.652 57.310 58.000 -0.064 0.000 0.946 297 F CB 0.877 39.990 39.000 0.188 0.000 1.211 297 F HN 0.056 nan 8.300 nan 0.000 0.447 298 H N 5.778 124.819 119.070 -0.049 0.000 2.529 298 H HA 0.673 5.231 4.556 0.003 0.000 0.348 298 H C -1.077 174.303 175.328 0.087 0.000 1.079 298 H CA -0.733 55.358 56.048 0.073 0.000 1.198 298 H CB 1.963 31.762 29.762 0.062 0.000 1.521 298 H HN 0.472 nan 8.280 nan 0.000 0.514 299 L N 4.460 125.870 121.223 0.310 0.000 2.356 299 L HA 0.442 4.784 4.340 0.003 0.000 0.277 299 L C -0.907 176.199 176.870 0.393 0.000 0.996 299 L CA -0.594 54.464 54.840 0.363 0.000 0.822 299 L CB 1.559 43.792 42.059 0.289 0.000 1.256 299 L HN 0.373 nan 8.230 nan 0.000 0.413 300 L N 2.734 124.206 121.223 0.415 0.000 2.331 300 L HA 0.567 4.909 4.340 0.003 0.000 0.275 300 L C 0.239 177.225 176.870 0.193 0.000 1.022 300 L CA -0.728 54.271 54.840 0.265 0.000 0.812 300 L CB 1.868 44.028 42.059 0.168 0.000 1.257 300 L HN 0.574 nan 8.230 nan 0.000 0.435 301 R N 0.423 120.979 120.500 0.095 0.000 2.590 301 R HA 0.395 4.736 4.340 0.003 0.000 0.274 301 R C 0.073 176.199 176.300 -0.290 0.000 1.061 301 R CA 0.169 56.228 56.100 -0.068 0.000 1.081 301 R CB 0.897 31.192 30.300 -0.009 0.000 0.984 301 R HN 0.862 nan 8.270 nan 0.000 0.448 302 G N 0.988 109.433 108.800 -0.591 0.000 2.667 302 G HA2 0.044 4.006 3.960 0.003 0.000 0.310 302 G HA3 0.044 4.006 3.960 0.003 0.000 0.310 302 G C 0.291 174.776 174.900 -0.692 0.000 1.259 302 G CA -0.675 43.835 45.100 -0.984 0.000 1.019 302 G HN 0.803 nan 8.290 nan 0.000 0.496 303 N N -1.027 117.202 118.700 -0.785 0.000 2.459 303 N HA -0.116 4.626 4.740 0.003 0.000 0.181 303 N C 1.035 176.270 175.510 -0.459 0.000 1.046 303 N CA 0.944 53.575 53.050 -0.698 0.000 0.904 303 N CB -0.249 37.339 38.487 -1.499 0.000 0.964 303 N HN 0.608 nan 8.380 nan 0.000 0.444 304 H N 0.079 118.913 119.070 -0.393 0.000 2.551 304 H HA 0.145 4.703 4.556 0.003 0.000 0.266 304 H C 0.075 175.263 175.328 -0.233 0.000 0.964 304 H CA 0.295 56.224 56.048 -0.198 0.000 1.180 304 H CB 0.488 30.172 29.762 -0.130 0.000 1.408 304 H HN 0.267 nan 8.280 nan 0.000 0.563 305 E N 1.540 121.536 120.200 -0.339 0.000 2.594 305 E HA 0.046 4.398 4.350 0.003 0.000 0.300 305 E C -0.017 176.578 176.600 -0.008 0.000 1.568 305 E CA -0.178 55.901 56.400 -0.536 0.000 1.811 305 E CB 0.049 29.282 29.700 -0.779 0.000 1.458 305 E HN 0.373 nan 8.360 nan 0.000 0.470 306 T N -3.888 110.775 114.554 0.182 0.000 2.868 306 T HA 0.272 4.624 4.350 0.003 0.000 0.306 306 T C 0.324 175.237 174.700 0.356 0.000 1.224 306 T CA -0.932 61.325 62.100 0.261 0.000 1.012 306 T CB 1.630 70.607 68.868 0.181 0.000 1.221 306 T HN -0.249 nan 8.240 nan 0.000 0.499 307 D N 0.899 121.496 120.400 0.329 0.000 2.084 307 D HA -0.064 4.577 4.640 0.003 0.000 0.196 307 D C 1.876 178.360 176.300 0.307 0.000 0.985 307 D CA 1.115 55.338 54.000 0.371 0.000 0.826 307 D CB -0.307 40.664 40.800 0.285 0.000 0.978 307 D HN 0.510 nan 8.370 nan 0.000 0.456 308 N N 0.217 119.059 118.700 0.236 0.000 2.060 308 N HA -0.154 4.588 4.740 0.003 0.000 0.195 308 N C 1.727 177.377 175.510 0.233 0.000 1.028 308 N CA 1.064 54.233 53.050 0.199 0.000 0.861 308 N CB -0.217 38.382 38.487 0.187 0.000 1.029 308 N HN 0.185 nan 8.380 nan 0.000 0.428 309 M N 0.333 120.100 119.600 0.278 0.000 2.156 309 M HA -0.021 4.461 4.480 0.003 0.000 0.264 309 M C 1.545 178.106 176.300 0.434 0.000 1.067 309 M CA 1.080 56.590 55.300 0.351 0.000 1.131 309 M CB -1.328 31.330 32.600 0.098 0.000 1.368 309 M HN 0.224 nan 8.290 nan 0.000 0.416 310 N N -0.007 118.943 118.700 0.416 0.000 2.309 310 N HA -0.151 4.591 4.740 0.003 0.000 0.182 310 N C 1.645 177.292 175.510 0.228 0.000 1.018 310 N CA 0.686 54.008 53.050 0.452 0.000 0.876 310 N CB 0.029 38.915 38.487 0.664 0.000 0.972 310 N HN 0.427 nan 8.380 nan 0.000 0.434 311 Q N 0.447 120.340 119.800 0.156 0.000 2.224 311 Q HA -0.045 4.296 4.340 0.003 0.000 0.203 311 Q C 1.842 177.834 176.000 -0.014 0.000 0.970 311 Q CA 0.893 56.706 55.803 0.017 0.000 0.865 311 Q CB 0.110 28.873 28.738 0.041 0.000 0.922 311 Q HN 0.576 nan 8.270 nan 0.000 0.445 312 I N -1.477 119.083 120.570 -0.017 0.000 2.729 312 I HA -0.115 4.057 4.170 0.003 0.000 0.256 312 I C 0.944 176.902 176.117 -0.265 0.000 1.115 312 I CA 0.604 61.766 61.300 -0.231 0.000 1.446 312 I CB 0.107 37.787 38.000 -0.534 0.000 1.176 312 I HN 0.015 nan 8.210 nan 0.000 0.446 313 Y N 0.785 121.190 120.300 0.175 0.000 2.493 313 Y HA 0.364 4.916 4.550 0.003 0.000 0.275 313 Y C 1.516 177.522 175.900 0.177 0.000 1.183 313 Y CA 0.356 58.572 58.100 0.193 0.000 1.258 313 Y CB 0.552 39.199 38.460 0.310 0.000 1.108 313 Y HN 0.274 nan 8.280 nan 0.000 0.521 314 G N -0.896 108.054 108.800 0.249 0.000 2.481 314 G HA2 -0.326 3.636 3.960 0.003 0.000 0.200 314 G HA3 -0.326 3.636 3.960 0.003 0.000 0.200 314 G C 0.981 176.002 174.900 0.203 0.000 1.012 314 G CA 0.160 45.387 45.100 0.212 0.000 0.676 314 G HN 0.270 nan 8.290 nan 0.000 0.488 315 F N 2.097 122.112 119.950 0.108 0.000 2.134 315 F HA 0.139 4.668 4.527 0.003 0.000 0.299 315 F C 2.301 178.083 175.800 -0.030 0.000 1.097 315 F CA 2.449 60.486 58.000 0.062 0.000 1.264 315 F CB -0.149 38.957 39.000 0.176 0.000 1.001 315 F HN 0.380 nan 8.300 nan 0.000 0.479 316 E N -0.353 119.710 120.200 -0.229 0.000 2.077 316 E HA -0.154 4.198 4.350 0.003 0.000 0.193 316 E C 2.477 178.814 176.600 -0.438 0.000 0.989 316 E CA 1.195 57.184 56.400 -0.685 0.000 0.800 316 E CB -0.735 28.487 29.700 -0.796 0.000 0.746 316 E HN 0.495 nan 8.360 nan 0.000 0.452 317 G N 0.832 109.497 108.800 -0.225 0.000 2.418 317 G HA2 -0.319 3.642 3.960 0.003 0.000 0.217 317 G HA3 -0.319 3.642 3.960 0.003 0.000 0.217 317 G C 1.438 176.209 174.900 -0.216 0.000 1.158 317 G CA 0.877 45.905 45.100 -0.119 0.000 0.771 317 G HN 0.385 nan 8.290 nan 0.000 0.545 318 E N -0.078 119.900 120.200 -0.369 0.000 2.072 318 E HA -0.089 4.263 4.350 0.003 0.000 0.191 318 E C 2.658 178.920 176.600 -0.564 0.000 0.985 318 E CA 0.987 56.898 56.400 -0.814 0.000 0.801 318 E CB -0.047 29.244 29.700 -0.681 0.000 0.750 318 E HN 0.247 nan 8.360 nan 0.000 0.452 319 V N 1.427 121.044 119.914 -0.496 0.000 2.343 319 V HA -0.252 3.870 4.120 0.003 0.000 0.247 319 V C 2.241 178.273 176.094 -0.103 0.000 1.051 319 V CA 1.980 64.117 62.300 -0.273 0.000 1.036 319 V CB -0.414 31.221 31.823 -0.315 0.000 0.654 319 V HN 0.223 nan 8.190 nan 0.000 0.451 320 K N 0.178 120.486 120.400 -0.152 0.000 2.148 320 K HA -0.077 4.245 4.320 0.003 0.000 0.204 320 K C 2.262 178.817 176.600 -0.074 0.000 1.050 320 K CA 1.370 57.615 56.287 -0.070 0.000 0.942 320 K CB -0.336 32.113 32.500 -0.086 0.000 0.724 320 K HN 0.489 nan 8.250 nan 0.000 0.446 321 A N 1.456 124.193 122.820 -0.139 0.000 1.929 321 A HA -0.124 4.198 4.320 0.003 0.000 0.216 321 A C 1.762 179.253 177.584 -0.154 0.000 1.176 321 A CA 1.322 53.295 52.037 -0.107 0.000 0.628 321 A CB -0.058 18.898 19.000 -0.072 0.000 0.816 321 A HN 0.143 nan 8.150 nan 0.000 0.444 322 K N -2.730 117.513 120.400 -0.261 0.000 2.284 322 K HA 0.183 4.505 4.320 0.003 0.000 0.198 322 K C 0.407 176.658 176.600 -0.582 0.000 1.048 322 K CA 0.597 56.630 56.287 -0.425 0.000 0.987 322 K CB 0.133 32.307 32.500 -0.544 0.000 0.800 322 K HN 0.556 nan 8.250 nan 0.000 0.486 323 Y N -0.279 120.011 120.300 -0.017 0.000 2.380 323 Y HA 0.190 4.742 4.550 0.004 0.000 0.135 323 Y C 0.626 176.530 175.900 0.007 0.000 1.656 323 Y CA -0.511 57.597 58.100 0.013 0.000 1.574 323 Y CB 0.195 38.696 38.460 0.069 0.000 1.137 323 Y HN -0.161 nan 8.280 nan 0.000 0.310 324 T N -2.439 112.258 114.554 0.239 0.000 2.816 324 T HA 0.635 4.987 4.350 0.003 0.000 0.299 324 T C 0.621 175.403 174.700 0.137 0.000 1.230 324 T CA -0.318 61.861 62.100 0.131 0.000 1.007 324 T CB 1.471 70.400 68.868 0.102 0.000 1.289 324 T HN 0.531 nan 8.240 nan 0.000 0.508 325 A N 0.107 122.989 122.820 0.104 0.000 1.940 325 A HA -0.134 4.187 4.320 0.003 0.000 0.219 325 A C 2.304 179.989 177.584 0.169 0.000 1.176 325 A CA 2.259 54.377 52.037 0.136 0.000 0.631 325 A CB -1.211 17.845 19.000 0.094 0.000 0.814 325 A HN 0.949 nan 8.150 nan 0.000 0.446 326 Q N -1.542 118.326 119.800 0.113 0.000 2.096 326 Q HA -0.238 4.104 4.340 0.003 0.000 0.204 326 Q C 2.041 178.093 176.000 0.087 0.000 0.982 326 Q CA 2.056 57.911 55.803 0.087 0.000 0.850 326 Q CB -0.215 28.555 28.738 0.053 0.000 0.901 326 Q HN 0.591 nan 8.270 nan 0.000 0.422 327 M N -0.470 119.195 119.600 0.108 0.000 2.117 327 M HA -0.199 4.283 4.480 0.003 0.000 0.262 327 M C 1.790 178.205 176.300 0.192 0.000 1.065 327 M CA 1.623 56.976 55.300 0.090 0.000 1.114 327 M CB -0.636 32.030 32.600 0.109 0.000 1.361 327 M HN 0.409 nan 8.290 nan 0.000 0.408 328 Y N 1.058 121.447 120.300 0.149 0.000 2.165 328 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 328 Y C 1.946 177.928 175.900 0.136 0.000 1.155 328 Y CA 2.145 60.331 58.100 0.142 0.000 1.164 328 Y CB -0.344 38.123 38.460 0.011 0.000 0.978 328 Y HN 0.325 nan 8.280 nan 0.000 0.513 329 E N -0.049 120.100 120.200 -0.085 0.000 2.110 329 E HA -0.190 4.162 4.350 0.003 0.000 0.193 329 E C 2.201 178.697 176.600 -0.174 0.000 0.988 329 E CA 1.143 57.451 56.400 -0.154 0.000 0.804 329 E CB -0.735 28.967 29.700 0.003 0.000 0.745 329 E HN 0.480 nan 8.360 nan 0.000 0.458 330 L N 0.198 121.344 121.223 -0.128 0.000 2.027 330 L HA -0.086 4.256 4.340 0.003 0.000 0.206 330 L C 2.146 178.872 176.870 -0.240 0.000 1.074 330 L CA 1.436 56.173 54.840 -0.172 0.000 0.745 330 L CB -0.832 41.106 42.059 -0.200 0.000 0.898 330 L HN -0.089 nan 8.230 nan 0.000 0.433 331 F N -0.315 119.472 119.950 -0.271 0.000 2.091 331 F HA -0.276 4.252 4.527 0.003 0.000 0.299 331 F C 3.030 178.395 175.800 -0.724 0.000 1.103 331 F CA 1.947 59.692 58.000 -0.425 0.000 1.228 331 F CB -1.209 37.630 39.000 -0.268 0.000 0.984 331 F HN 0.214 nan 8.300 nan 0.000 0.477 332 S N -0.506 114.949 115.700 -0.409 0.000 2.368 332 S HA -0.204 4.268 4.470 0.003 0.000 0.225 332 S C 1.999 176.560 174.600 -0.065 0.000 1.030 332 S CA 1.657 59.706 58.200 -0.252 0.000 0.999 332 S CB -0.311 62.709 63.200 -0.301 0.000 0.844 332 S HN 0.489 nan 8.310 nan 0.000 0.459 333 E N 0.070 120.223 120.200 -0.080 0.000 2.077 333 E HA -0.095 4.257 4.350 0.003 0.000 0.193 333 E C 2.153 178.815 176.600 0.104 0.000 0.989 333 E CA 1.430 57.836 56.400 0.011 0.000 0.800 333 E CB -0.199 29.507 29.700 0.010 0.000 0.746 333 E HN 0.400 nan 8.360 nan 0.000 0.452 334 V N 1.103 121.049 119.914 0.053 0.000 2.295 334 V HA -0.237 3.884 4.120 0.003 0.000 0.246 334 V C 2.031 178.347 176.094 0.370 0.000 1.049 334 V CA 1.486 63.874 62.300 0.147 0.000 1.024 334 V CB -0.589 31.217 31.823 -0.028 0.000 0.648 334 V HN 0.179 nan 8.190 nan 0.000 0.447 335 F N 0.949 121.071 119.950 0.288 0.000 2.192 335 F HA -0.171 4.358 4.527 0.003 0.000 0.301 335 F C 2.448 178.345 175.800 0.161 0.000 1.079 335 F CA 1.213 59.381 58.000 0.281 0.000 1.303 335 F CB -1.056 38.096 39.000 0.253 0.000 1.024 335 F HN 0.320 nan 8.300 nan 0.000 0.494 336 E N -1.982 118.361 120.200 0.238 0.000 2.268 336 E HA -0.225 4.127 4.350 0.003 0.000 0.195 336 E C 1.732 178.234 176.600 -0.162 0.000 0.995 336 E CA 1.040 57.419 56.400 -0.034 0.000 0.836 336 E CB -0.356 29.209 29.700 -0.224 0.000 0.763 336 E HN 0.526 nan 8.360 nan 0.000 0.491 337 W N 0.774 122.163 121.300 0.148 0.000 3.197 337 W HA 0.184 4.846 4.660 0.003 0.000 0.274 337 W C 0.179 176.780 176.519 0.135 0.000 1.297 337 W CA -0.652 56.758 57.345 0.108 0.000 1.662 337 W CB 0.292 29.786 29.460 0.057 0.000 1.106 337 W HN -0.104 nan 8.180 nan 0.000 0.663 338 L N 3.033 124.474 121.223 0.363 0.000 2.540 338 L HA 0.033 4.374 4.340 0.003 0.000 0.276 338 L C -1.715 175.302 176.870 0.246 0.000 1.212 338 L CA -1.586 53.446 54.840 0.321 0.000 0.893 338 L CB -0.077 42.177 42.059 0.326 0.000 1.138 338 L HN -0.398 nan 8.230 nan 0.000 0.491 339 P HA 0.038 nan 4.420 nan 0.000 0.271 339 P C 0.409 177.797 177.300 0.147 0.000 1.233 339 P CA -0.170 63.041 63.100 0.185 0.000 0.789 339 P CB 0.632 32.438 31.700 0.176 0.000 0.951 340 L N -0.507 120.787 121.223 0.119 0.000 2.463 340 L HA 0.402 4.744 4.340 0.003 0.000 0.219 340 L C 0.971 177.891 176.870 0.083 0.000 1.088 340 L CA 0.412 55.307 54.840 0.091 0.000 0.849 340 L CB -0.064 42.051 42.059 0.094 0.000 1.012 340 L HN 0.395 nan 8.230 nan 0.000 0.468 341 A N -0.177 122.698 122.820 0.091 0.000 2.609 341 A HA 0.655 4.977 4.320 0.003 0.000 0.291 341 A C -1.532 176.088 177.584 0.060 0.000 1.096 341 A CA -0.364 51.717 52.037 0.074 0.000 0.684 341 A CB 1.912 20.966 19.000 0.090 0.000 1.282 341 A HN 0.030 nan 8.150 nan 0.000 0.412 342 Q N -0.184 119.634 119.800 0.031 0.000 2.289 342 Q HA 0.553 4.895 4.340 0.003 0.000 0.270 342 Q C -1.774 174.210 176.000 -0.026 0.000 1.038 342 Q CA -0.470 55.327 55.803 -0.010 0.000 0.812 342 Q CB 2.235 30.941 28.738 -0.052 0.000 1.300 342 Q HN 1.070 nan 8.270 nan 0.000 0.427 343 C N 5.852 125.132 119.300 -0.033 0.000 2.345 343 C HA 0.656 5.117 4.460 0.003 0.000 0.323 343 C C -0.815 174.137 174.990 -0.065 0.000 1.276 343 C CA -0.561 58.434 59.018 -0.039 0.000 1.543 343 C CB 0.020 27.753 27.740 -0.012 0.000 2.211 343 C HN 0.737 nan 8.230 nan 0.000 0.493 344 I N 7.067 127.588 120.570 -0.081 0.000 2.312 344 I HA 0.348 4.520 4.170 0.003 0.000 0.290 344 I C 0.555 176.636 176.117 -0.060 0.000 1.008 344 I CA 0.168 61.421 61.300 -0.078 0.000 1.226 344 I CB 0.590 38.539 38.000 -0.086 0.000 1.371 344 I HN 0.802 nan 8.210 nan 0.000 0.468 345 N N 4.653 123.328 118.700 -0.042 0.000 2.714 345 N HA -0.200 4.542 4.740 0.003 0.000 0.250 345 N C 1.118 176.612 175.510 -0.027 0.000 1.117 345 N CA 1.330 54.363 53.050 -0.028 0.000 0.719 345 N CB -1.301 37.173 38.487 -0.021 0.000 1.081 345 N HN 1.087 nan 8.380 nan 0.000 0.557 346 G N -1.492 107.289 108.800 -0.031 0.000 2.203 346 G HA2 -0.388 3.574 3.960 0.003 0.000 0.263 346 G HA3 -0.388 3.574 3.960 0.003 0.000 0.263 346 G C 0.969 175.850 174.900 -0.031 0.000 1.012 346 G CA 1.182 46.265 45.100 -0.029 0.000 0.749 346 G HN 0.438 nan 8.290 nan 0.000 0.512 347 K N -1.599 118.774 120.400 -0.045 0.000 2.550 347 K HA 0.330 4.651 4.320 0.003 0.000 0.205 347 K C 0.556 177.083 176.600 -0.121 0.000 1.429 347 K CA 0.603 56.861 56.287 -0.049 0.000 0.997 347 K CB 1.058 33.545 32.500 -0.022 0.000 1.328 347 K HN 0.345 nan 8.250 nan 0.000 0.546 348 V N 2.945 122.749 119.914 -0.184 0.000 2.444 348 V HA 0.364 4.486 4.120 0.003 0.000 0.294 348 V C -0.831 175.142 176.094 -0.200 0.000 1.022 348 V CA -1.019 61.063 62.300 -0.364 0.000 0.850 348 V CB 1.797 33.327 31.823 -0.488 0.000 0.992 348 V HN 0.023 nan 8.190 nan 0.000 0.426 349 L N 6.711 127.851 121.223 -0.138 0.000 2.317 349 L HA 0.696 5.038 4.340 0.003 0.000 0.281 349 L C -0.592 176.251 176.870 -0.046 0.000 1.024 349 L CA 0.088 54.912 54.840 -0.027 0.000 0.810 349 L CB 1.326 43.449 42.059 0.105 0.000 1.240 349 L HN 0.540 nan 8.230 nan 0.000 0.427 350 I N 6.914 127.469 120.570 -0.024 0.000 2.436 350 I HA 0.517 4.688 4.170 0.003 0.000 0.289 350 I C -0.395 175.725 176.117 0.004 0.000 1.010 350 I CA -0.550 60.742 61.300 -0.013 0.000 1.098 350 I CB 1.728 39.721 38.000 -0.012 0.000 1.266 350 I HN 0.633 nan 8.210 nan 0.000 0.434 351 M N 4.047 123.641 119.600 -0.010 0.000 2.569 351 M HA 0.373 4.855 4.480 0.003 0.000 0.279 351 M C -0.134 176.152 176.300 -0.024 0.000 1.253 351 M CA -0.542 54.749 55.300 -0.016 0.000 0.867 351 M CB 1.631 34.190 32.600 -0.068 0.000 1.727 351 M HN 0.617 nan 8.290 nan 0.000 0.467 352 H N 1.854 120.852 119.070 -0.119 0.000 2.326 352 H HA 0.196 4.754 4.556 0.003 0.000 0.301 352 H C 1.415 176.626 175.328 -0.195 0.000 1.081 352 H CA 3.332 59.285 56.048 -0.157 0.000 1.334 352 H CB 0.111 29.723 29.762 -0.251 0.000 1.385 352 H HN 0.878 nan 8.280 nan 0.000 0.504 353 G N -1.643 106.962 108.800 -0.324 0.000 2.664 353 G HA2 0.439 4.401 3.960 0.003 0.000 0.216 353 G HA3 0.439 4.401 3.960 0.003 0.000 0.216 353 G C 0.504 175.319 174.900 -0.143 0.000 1.243 353 G CA 0.452 45.294 45.100 -0.430 0.000 0.859 353 G HN 0.824 nan 8.290 nan 0.000 0.574 354 G N -1.414 107.268 108.800 -0.197 0.000 2.399 354 G HA2 0.343 4.304 3.960 0.003 0.000 0.256 354 G HA3 0.343 4.304 3.960 0.003 0.000 0.256 354 G C -0.749 173.699 174.900 -0.754 0.000 1.236 354 G CA -0.456 44.496 45.100 -0.247 0.000 0.914 354 G HN 0.345 nan 8.290 nan 0.000 0.482 355 L N -0.682 119.753 121.223 -1.313 0.000 2.985 355 L HA 0.701 5.043 4.340 0.003 0.000 0.201 355 L C -0.073 176.027 176.870 -1.284 0.000 1.291 355 L CA -0.700 53.180 54.840 -1.599 0.000 1.141 355 L CB 0.293 41.440 42.059 -1.519 0.000 2.131 355 L HN 0.386 nan 8.230 nan 0.000 0.538 356 F N -1.487 118.193 119.950 -0.449 0.000 2.523 356 F HA 0.195 4.724 4.527 0.003 0.000 0.329 356 F C 1.191 176.953 175.800 -0.063 0.000 1.061 356 F CA -0.590 57.304 58.000 -0.175 0.000 0.967 356 F CB 1.538 40.473 39.000 -0.109 0.000 1.218 356 F HN 0.378 nan 8.300 nan 0.000 0.480 357 S N -1.064 114.751 115.700 0.192 0.000 2.561 357 S HA 0.072 4.544 4.470 0.003 0.000 0.225 357 S C -0.127 174.550 174.600 0.127 0.000 0.977 357 S CA 0.240 58.524 58.200 0.139 0.000 0.926 357 S CB -0.786 62.483 63.200 0.116 0.000 0.769 357 S HN 0.642 nan 8.310 nan 0.000 0.533 358 E N 0.897 121.187 120.200 0.149 0.000 2.317 358 E HA 0.562 4.914 4.350 0.003 0.000 0.270 358 E C -1.556 175.113 176.600 0.114 0.000 0.885 358 E CA -0.931 55.530 56.400 0.103 0.000 0.760 358 E CB 0.708 30.446 29.700 0.063 0.000 1.227 358 E HN -0.025 nan 8.360 nan 0.000 0.434 359 D N 0.492 120.945 120.400 0.089 0.000 2.344 359 D HA 0.426 5.068 4.640 0.003 0.000 0.244 359 D C 1.103 177.438 176.300 0.058 0.000 1.134 359 D CA 0.924 54.981 54.000 0.095 0.000 0.930 359 D CB 1.321 42.166 40.800 0.076 0.000 1.175 359 D HN 0.712 nan 8.370 nan 0.000 0.437 360 G N -0.208 108.630 108.800 0.063 0.000 2.176 360 G HA2 -0.230 3.732 3.960 0.003 0.000 0.232 360 G HA3 -0.230 3.732 3.960 0.003 0.000 0.232 360 G C 0.223 175.100 174.900 -0.038 0.000 0.986 360 G CA 0.003 45.108 45.100 0.007 0.000 0.643 360 G HN 0.469 nan 8.290 nan 0.000 0.522 361 V N 2.460 122.347 119.914 -0.046 0.000 2.585 361 V HA 0.524 4.646 4.120 0.003 0.000 0.296 361 V C 1.183 177.218 176.094 -0.099 0.000 1.035 361 V CA 0.803 62.987 62.300 -0.193 0.000 1.084 361 V CB 0.958 32.366 31.823 -0.693 0.000 0.953 361 V HN 0.788 nan 8.190 nan 0.000 0.483 362 T N 2.126 116.599 114.554 -0.133 0.000 2.949 362 T HA 0.587 4.939 4.350 0.003 0.000 0.287 362 T C 1.010 175.669 174.700 -0.069 0.000 1.034 362 T CA -0.851 61.166 62.100 -0.138 0.000 1.018 362 T CB 1.337 70.136 68.868 -0.115 0.000 1.135 362 T HN 0.244 nan 8.240 nan 0.000 0.532 363 L N 0.078 121.256 121.223 -0.074 0.000 2.042 363 L HA -0.077 4.265 4.340 0.003 0.000 0.210 363 L C 2.513 179.383 176.870 0.001 0.000 1.076 363 L CA 1.782 56.623 54.840 0.001 0.000 0.749 363 L CB -0.626 41.422 42.059 -0.019 0.000 0.893 363 L HN 0.789 nan 8.230 nan 0.000 0.432 364 D N -0.136 120.249 120.400 -0.025 0.000 2.144 364 D HA -0.197 4.444 4.640 0.003 0.000 0.199 364 D C 1.754 178.046 176.300 -0.015 0.000 0.984 364 D CA 1.017 55.008 54.000 -0.016 0.000 0.834 364 D CB 0.061 40.847 40.800 -0.023 0.000 0.955 364 D HN 0.217 nan 8.370 nan 0.000 0.465 365 D N -0.278 120.099 120.400 -0.038 0.000 2.149 365 D HA -0.140 4.502 4.640 0.003 0.000 0.198 365 D C 2.184 178.470 176.300 -0.023 0.000 0.990 365 D CA 0.690 54.659 54.000 -0.051 0.000 0.839 365 D CB -0.169 40.562 40.800 -0.115 0.000 0.948 365 D HN 0.394 nan 8.370 nan 0.000 0.460 366 I N 0.267 120.841 120.570 0.007 0.000 2.252 366 I HA -0.188 3.984 4.170 0.003 0.000 0.245 366 I C 2.568 178.723 176.117 0.064 0.000 1.102 366 I CA 0.618 61.958 61.300 0.066 0.000 1.385 366 I CB -0.174 37.909 38.000 0.138 0.000 1.064 366 I HN -0.130 nan 8.210 nan 0.000 0.414 367 R N 1.488 122.018 120.500 0.050 0.000 2.139 367 R HA -0.176 4.166 4.340 0.003 0.000 0.243 367 R C 1.878 178.207 176.300 0.049 0.000 1.145 367 R CA 1.515 57.645 56.100 0.050 0.000 0.976 367 R CB 0.001 30.321 30.300 0.035 0.000 0.866 367 R HN 0.285 nan 8.270 nan 0.000 0.449 368 K N -0.309 120.112 120.400 0.034 0.000 2.444 368 K HA 0.116 4.438 4.320 0.003 0.000 0.193 368 K C -0.012 176.610 176.600 0.036 0.000 1.024 368 K CA -0.053 56.253 56.287 0.032 0.000 1.077 368 K CB 0.328 32.838 32.500 0.015 0.000 0.833 368 K HN 0.170 nan 8.250 nan 0.000 0.517 369 I N 2.567 123.163 120.570 0.043 0.000 2.598 369 I HA -0.081 4.091 4.170 0.003 0.000 0.284 369 I C 0.589 176.733 176.117 0.045 0.000 1.140 369 I CA 0.168 61.494 61.300 0.044 0.000 1.420 369 I CB 0.356 38.392 38.000 0.060 0.000 1.387 369 I HN 0.149 nan 8.210 nan 0.000 0.553 370 E N 7.596 127.813 120.200 0.029 0.000 2.003 370 E HA 0.068 4.420 4.350 0.003 0.000 0.279 370 E C 1.023 177.609 176.600 -0.024 0.000 1.132 370 E CA -0.436 55.972 56.400 0.014 0.000 0.888 370 E CB 0.496 30.201 29.700 0.009 0.000 1.056 370 E HN 0.602 nan 8.360 nan 0.000 0.399 371 R N 3.582 124.056 120.500 -0.044 0.000 2.290 371 R HA 0.030 4.372 4.340 0.003 0.000 0.197 371 R C -0.025 176.157 176.300 -0.198 0.000 0.913 371 R CA -0.072 55.991 56.100 -0.062 0.000 1.040 371 R CB -0.083 30.223 30.300 0.010 0.000 0.992 371 R HN 0.271 nan 8.270 nan 0.000 0.500 372 N N 2.789 121.248 118.700 -0.401 0.000 2.819 372 N HA 0.009 4.751 4.740 0.003 0.000 0.284 372 N C -0.886 174.400 175.510 -0.374 0.000 1.196 372 N CA -0.257 52.367 53.050 -0.711 0.000 1.114 372 N CB 0.179 37.779 38.487 -1.478 0.000 1.437 372 N HN 0.500 nan 8.380 nan 0.000 0.518 373 R N -1.183 119.188 120.500 -0.214 0.000 2.780 373 R HA 0.249 4.590 4.340 0.003 0.000 0.280 373 R C -1.317 174.968 176.300 -0.024 0.000 1.016 373 R CA -0.959 55.084 56.100 -0.096 0.000 0.854 373 R CB 0.448 30.711 30.300 -0.062 0.000 1.293 373 R HN -0.046 nan 8.270 nan 0.000 0.483 374 Q N 1.483 121.295 119.800 0.020 0.000 2.327 374 Q HA 0.312 4.654 4.340 0.003 0.000 0.254 374 Q C -2.059 173.979 176.000 0.064 0.000 0.952 374 Q CA -1.757 54.086 55.803 0.066 0.000 0.884 374 Q CB 0.946 29.735 28.738 0.085 0.000 1.224 374 Q HN 0.403 nan 8.270 nan 0.000 0.422 375 P HA 0.101 nan 4.420 nan 0.000 0.269 375 P C -2.329 175.017 177.300 0.077 0.000 1.215 375 P CA -0.907 62.252 63.100 0.099 0.000 0.780 375 P CB -0.287 31.512 31.700 0.165 0.000 0.898 376 P HA 0.111 nan 4.420 nan 0.000 0.272 376 P C 0.004 177.316 177.300 0.020 0.000 1.240 376 P CA -0.025 63.097 63.100 0.037 0.000 0.791 376 P CB 0.602 32.324 31.700 0.037 0.000 0.978 377 D N -1.112 119.284 120.400 -0.007 0.000 2.371 377 D HA -0.003 4.639 4.640 0.003 0.000 0.221 377 D C 0.825 177.098 176.300 -0.045 0.000 0.986 377 D CA 0.986 54.956 54.000 -0.050 0.000 0.899 377 D CB -0.010 40.762 40.800 -0.046 0.000 0.902 377 D HN 0.454 nan 8.370 nan 0.000 0.530 378 S N -1.973 113.726 115.700 -0.003 0.000 2.615 378 S HA 0.695 5.167 4.470 0.003 0.000 0.269 378 S C 0.023 174.653 174.600 0.050 0.000 1.161 378 S CA -0.222 57.989 58.200 0.018 0.000 0.817 378 S CB 2.055 65.263 63.200 0.014 0.000 1.131 378 S HN 0.384 nan 8.310 nan 0.000 0.467 379 G N 1.171 110.016 108.800 0.074 0.000 2.592 379 G HA2 0.082 4.044 3.960 0.003 0.000 0.684 379 G HA3 0.082 4.044 3.960 0.003 0.000 0.684 379 G C -2.743 172.253 174.900 0.160 0.000 1.291 379 G CA -0.172 44.985 45.100 0.094 0.000 0.891 379 G HN 0.666 nan 8.290 nan 0.000 0.544 380 P HA -0.050 nan 4.420 nan 0.000 0.217 380 P C 2.179 179.669 177.300 0.317 0.000 1.150 380 P CA 1.883 65.195 63.100 0.354 0.000 0.832 380 P CB -0.001 31.775 31.700 0.128 0.000 0.787 381 M N -0.936 118.776 119.600 0.186 0.000 2.149 381 M HA -0.209 4.273 4.480 0.003 0.000 0.261 381 M C 2.141 178.536 176.300 0.158 0.000 1.064 381 M CA 1.837 57.229 55.300 0.153 0.000 1.102 381 M CB -0.840 31.822 32.600 0.104 0.000 1.369 381 M HN 0.020 nan 8.290 nan 0.000 0.408 382 C N 1.189 120.588 119.300 0.163 0.000 2.432 382 C HA -0.173 4.289 4.460 0.003 0.000 0.277 382 C C 2.166 177.291 174.990 0.224 0.000 1.249 382 C CA 1.728 60.869 59.018 0.205 0.000 1.725 382 C CB -1.195 26.613 27.740 0.114 0.000 2.028 382 C HN 0.615 nan 8.230 nan 0.000 0.477 383 D N 0.627 121.115 120.400 0.147 0.000 2.104 383 D HA -0.112 4.530 4.640 0.003 0.000 0.194 383 D C 2.126 178.353 176.300 -0.122 0.000 0.994 383 D CA 1.285 55.300 54.000 0.025 0.000 0.830 383 D CB -0.623 40.146 40.800 -0.052 0.000 0.959 383 D HN 0.524 nan 8.370 nan 0.000 0.452 384 L N 0.170 121.320 121.223 -0.122 0.000 2.081 384 L HA -0.166 4.176 4.340 0.003 0.000 0.212 384 L C 2.341 179.132 176.870 -0.131 0.000 1.080 384 L CA 0.827 55.562 54.840 -0.175 0.000 0.754 384 L CB -0.190 41.859 42.059 -0.017 0.000 0.893 384 L HN 0.057 nan 8.230 nan 0.000 0.433 385 L N -3.346 117.839 121.223 -0.064 0.000 2.477 385 L HA -0.056 4.285 4.340 0.003 0.000 0.220 385 L C 1.541 178.128 176.870 -0.471 0.000 1.106 385 L CA 0.512 55.230 54.840 -0.204 0.000 0.851 385 L CB -0.047 41.913 42.059 -0.164 0.000 0.994 385 L HN 0.334 nan 8.230 nan 0.000 0.462 386 W N -0.973 120.202 121.300 -0.209 0.000 2.782 386 W HA 0.122 4.784 4.660 0.003 0.000 0.268 386 W C 1.570 178.138 176.519 0.081 0.000 1.043 386 W CA -0.129 57.157 57.345 -0.099 0.000 1.387 386 W CB 0.446 29.928 29.460 0.036 0.000 0.904 386 W HN -0.096 nan 8.180 nan 0.000 0.625 387 S N 0.950 116.781 115.700 0.217 0.000 2.600 387 S HA 0.309 4.781 4.470 0.003 0.000 0.265 387 S C -0.313 174.491 174.600 0.341 0.000 1.325 387 S CA -0.143 58.224 58.200 0.278 0.000 1.002 387 S CB 1.209 64.533 63.200 0.207 0.000 0.921 387 S HN -0.018 nan 8.310 nan 0.000 0.554 388 D N 1.382 121.942 120.400 0.267 0.000 2.671 388 D HA 0.478 5.120 4.640 0.003 0.000 0.232 388 D C -2.795 173.228 176.300 -0.460 0.000 1.114 388 D CA -1.339 52.680 54.000 0.032 0.000 0.858 388 D CB 2.103 42.886 40.800 -0.030 0.000 1.544 388 D HN 0.366 nan 8.370 nan 0.000 0.471 389 P HA 0.085 nan 4.420 nan 0.000 0.274 389 P C -0.933 176.066 177.300 -0.501 0.000 1.231 389 P CA -0.174 62.214 63.100 -1.187 0.000 0.790 389 P CB 0.982 32.146 31.700 -0.892 0.000 0.951 390 Q N 2.221 121.852 119.800 -0.282 0.000 2.433 390 Q HA 0.494 4.836 4.340 0.003 0.000 0.279 390 Q C -2.362 173.659 176.000 0.034 0.000 1.105 390 Q CA -2.192 53.547 55.803 -0.108 0.000 0.815 390 Q CB 1.737 30.424 28.738 -0.085 0.000 1.403 390 Q HN 0.129 nan 8.270 nan 0.000 0.435 391 P HA -0.174 nan 4.420 nan 0.000 0.221 391 P C -0.084 177.217 177.300 0.001 0.000 1.150 391 P CA 1.228 64.349 63.100 0.034 0.000 0.800 391 P CB 0.236 31.933 31.700 -0.006 0.000 0.787 392 Q N 0.426 120.215 119.800 -0.019 0.000 2.227 392 Q HA 0.175 4.517 4.340 0.003 0.000 0.245 392 Q C -0.282 175.695 176.000 -0.038 0.000 0.926 392 Q CA -0.650 55.137 55.803 -0.026 0.000 0.895 392 Q CB 0.491 29.218 28.738 -0.019 0.000 1.230 392 Q HN -0.053 nan 8.270 nan 0.000 0.450 393 N N 0.372 119.051 118.700 -0.036 0.000 2.395 393 N HA 0.354 5.096 4.740 0.003 0.000 0.246 393 N C 0.494 176.001 175.510 -0.006 0.000 1.246 393 N CA 1.653 54.684 53.050 -0.031 0.000 0.879 393 N CB 0.480 38.955 38.487 -0.019 0.000 1.098 393 N HN 0.901 nan 8.380 nan 0.000 0.444 394 G N 0.879 109.686 108.800 0.012 0.000 2.396 394 G HA2 -0.110 3.852 3.960 0.003 0.000 0.254 394 G HA3 -0.110 3.852 3.960 0.003 0.000 0.254 394 G C -1.190 173.747 174.900 0.061 0.000 1.248 394 G CA -0.842 44.279 45.100 0.034 0.000 1.033 394 G HN 0.612 nan 8.290 nan 0.000 0.502 395 R N -0.687 119.852 120.500 0.064 0.000 2.807 395 R HA 0.768 5.110 4.340 0.003 0.000 0.276 395 R C -0.829 175.504 176.300 0.055 0.000 0.979 395 R CA -0.678 55.471 56.100 0.082 0.000 0.928 395 R CB 2.206 32.569 30.300 0.104 0.000 1.191 395 R HN 0.565 nan 8.270 nan 0.000 0.471 396 S N 1.297 117.029 115.700 0.053 0.000 2.542 396 S HA 0.458 4.930 4.470 0.003 0.000 0.293 396 S C 0.004 174.629 174.600 0.041 0.000 1.089 396 S CA -0.797 57.424 58.200 0.035 0.000 0.961 396 S CB 1.355 64.566 63.200 0.018 0.000 1.062 396 S HN 0.394 nan 8.310 nan 0.000 0.483 397 I N 2.419 123.007 120.570 0.030 0.000 2.826 397 I HA -0.038 4.134 4.170 0.003 0.000 0.295 397 I C 0.975 177.107 176.117 0.025 0.000 1.213 397 I CA 0.362 61.678 61.300 0.026 0.000 1.436 397 I CB 0.439 38.448 38.000 0.014 0.000 1.348 397 I HN 0.513 nan 8.210 nan 0.000 0.570 398 S N 5.313 121.032 115.700 0.033 0.000 2.549 398 S HA 0.110 4.582 4.470 0.003 0.000 0.279 398 S C 1.156 175.769 174.600 0.022 0.000 1.321 398 S CA -0.519 57.704 58.200 0.039 0.000 1.054 398 S CB 0.681 63.924 63.200 0.070 0.000 0.899 398 S HN 0.588 nan 8.310 nan 0.000 0.497 399 K N 3.163 123.575 120.400 0.020 0.000 2.280 399 K HA -0.060 4.261 4.320 0.003 0.000 0.202 399 K C 1.971 178.585 176.600 0.022 0.000 1.047 399 K CA 1.180 57.475 56.287 0.013 0.000 0.942 399 K CB -0.056 32.447 32.500 0.005 0.000 0.739 399 K HN 0.579 nan 8.250 nan 0.000 0.457 400 R N -0.420 120.108 120.500 0.046 0.000 2.235 400 R HA -0.026 4.315 4.340 0.003 0.000 0.213 400 R C 1.288 177.571 176.300 -0.029 0.000 1.059 400 R CA 0.771 56.909 56.100 0.062 0.000 0.997 400 R CB 0.011 30.425 30.300 0.190 0.000 0.884 400 R HN 0.415 nan 8.270 nan 0.000 0.462 401 G N 0.474 109.247 108.800 -0.046 0.000 2.175 401 G HA2 -0.248 3.714 3.960 0.003 0.000 0.244 401 G HA3 -0.248 3.714 3.960 0.003 0.000 0.244 401 G C -0.155 174.652 174.900 -0.155 0.000 0.982 401 G CA 0.109 45.158 45.100 -0.084 0.000 0.641 401 G HN 0.310 nan 8.290 nan 0.000 0.527 402 V N -0.967 118.826 119.914 -0.201 0.000 2.925 402 V HA 0.832 4.954 4.120 0.003 0.000 0.311 402 V C 0.663 176.696 176.094 -0.102 0.000 1.104 402 V CA 1.135 63.265 62.300 -0.284 0.000 0.954 402 V CB 1.468 32.834 31.823 -0.762 0.000 1.022 402 V HN 2.243 nan 8.190 nan 0.000 0.427 403 S N 3.006 118.678 115.700 -0.046 0.000 3.387 403 S HA -0.189 4.283 4.470 0.003 0.000 0.633 403 S C 0.068 174.716 174.600 0.081 0.000 2.641 403 S CA 1.089 59.324 58.200 0.059 0.000 2.931 403 S CB -1.388 61.904 63.200 0.154 0.000 0.327 403 S HN 2.754 nan 8.310 nan 0.000 1.716 404 C N 0.698 120.075 119.300 0.127 0.000 3.213 404 C HA 0.890 5.352 4.460 0.003 0.000 0.319 404 C C -0.740 174.351 174.990 0.169 0.000 1.386 404 C CA -0.737 58.358 59.018 0.129 0.000 1.494 404 C CB 0.992 28.811 27.740 0.131 0.000 1.905 404 C HN 0.955 nan 8.230 nan 0.000 0.456 405 Q N 0.765 120.635 119.800 0.116 0.000 2.230 405 Q HA 0.687 5.029 4.340 0.003 0.000 0.253 405 Q C -1.067 175.004 176.000 0.117 0.000 0.919 405 Q CA -0.120 55.716 55.803 0.054 0.000 0.908 405 Q CB 1.690 30.413 28.738 -0.025 0.000 1.245 405 Q HN 0.719 nan 8.270 nan 0.000 0.437 406 F N -1.296 118.687 119.950 0.054 0.000 2.520 406 F HA 0.837 5.366 4.527 0.003 0.000 0.322 406 F C 0.185 176.043 175.800 0.097 0.000 1.103 406 F CA -1.139 56.896 58.000 0.059 0.000 0.926 406 F CB 0.883 39.908 39.000 0.043 0.000 1.154 406 F HN 0.517 nan 8.300 nan 0.000 0.453 407 G N 1.477 110.337 108.800 0.100 0.000 2.535 407 G HA2 0.511 4.473 3.960 0.003 0.000 0.303 407 G HA3 0.511 4.473 3.960 0.003 0.000 0.303 407 G C -2.327 172.347 174.900 -0.377 0.000 1.237 407 G CA -1.945 43.089 45.100 -0.110 0.000 0.986 407 G HN 0.451 nan 8.290 nan 0.000 0.494 408 P HA -0.044 nan 4.420 nan 0.000 0.220 408 P C 1.209 178.380 177.300 -0.214 0.000 1.148 408 P CA 1.344 64.001 63.100 -0.738 0.000 0.803 408 P CB 0.131 31.596 31.700 -0.391 0.000 0.782 409 D N -0.510 119.826 120.400 -0.106 0.000 2.144 409 D HA -0.107 4.535 4.640 0.003 0.000 0.200 409 D C 1.824 178.156 176.300 0.052 0.000 0.978 409 D CA 0.915 54.910 54.000 -0.008 0.000 0.833 409 D CB -1.397 39.406 40.800 0.004 0.000 0.961 409 D HN 0.031 nan 8.370 nan 0.000 0.470 410 V N 1.037 121.001 119.914 0.083 0.000 2.295 410 V HA -0.234 3.888 4.120 0.003 0.000 0.246 410 V C 2.626 178.829 176.094 0.183 0.000 1.049 410 V CA 2.245 64.634 62.300 0.150 0.000 1.024 410 V CB -0.982 30.972 31.823 0.219 0.000 0.648 410 V HN 0.298 nan 8.190 nan 0.000 0.447 411 T N -0.271 114.414 114.554 0.218 0.000 2.708 411 T HA -0.265 4.087 4.350 0.003 0.000 0.266 411 T C 1.933 176.780 174.700 0.246 0.000 1.037 411 T CA 1.920 64.186 62.100 0.276 0.000 1.146 411 T CB -0.235 68.911 68.868 0.464 0.000 0.865 411 T HN 0.460 nan 8.240 nan 0.000 0.435 412 K N 1.247 121.746 120.400 0.165 0.000 2.032 412 K HA -0.094 4.228 4.320 0.003 0.000 0.209 412 K C 2.511 179.191 176.600 0.132 0.000 1.048 412 K CA 1.386 57.753 56.287 0.134 0.000 0.927 412 K CB -0.405 32.144 32.500 0.082 0.000 0.712 412 K HN 0.278 nan 8.250 nan 0.000 0.441 413 A N 0.550 123.449 122.820 0.131 0.000 1.902 413 A HA -0.168 4.154 4.320 0.003 0.000 0.217 413 A C 2.049 179.715 177.584 0.137 0.000 1.181 413 A CA 1.485 53.590 52.037 0.114 0.000 0.623 413 A CB -0.865 18.199 19.000 0.106 0.000 0.818 413 A HN 0.544 nan 8.150 nan 0.000 0.443 414 F N 0.560 120.544 119.950 0.056 0.000 2.134 414 F HA -0.131 4.398 4.527 0.003 0.000 0.299 414 F C 1.904 177.737 175.800 0.054 0.000 1.097 414 F CA 1.780 59.816 58.000 0.059 0.000 1.264 414 F CB -0.197 38.847 39.000 0.074 0.000 1.001 414 F HN 0.142 nan 8.300 nan 0.000 0.479 415 L N -0.084 121.260 121.223 0.201 0.000 2.056 415 L HA -0.184 4.158 4.340 0.003 0.000 0.207 415 L C 2.367 179.229 176.870 -0.013 0.000 1.078 415 L CA 1.565 56.460 54.840 0.092 0.000 0.749 415 L CB -0.824 41.338 42.059 0.172 0.000 0.901 415 L HN 0.156 nan 8.230 nan 0.000 0.433 416 E N 0.085 120.292 120.200 0.012 0.000 2.031 416 E HA -0.289 4.063 4.350 0.003 0.000 0.193 416 E C 2.108 178.673 176.600 -0.058 0.000 0.994 416 E CA 1.454 57.850 56.400 -0.008 0.000 0.800 416 E CB -0.054 29.655 29.700 0.015 0.000 0.752 416 E HN 0.437 nan 8.360 nan 0.000 0.447 417 E N 0.577 120.720 120.200 -0.095 0.000 2.110 417 E HA -0.170 4.182 4.350 0.003 0.000 0.193 417 E C 1.342 177.836 176.600 -0.176 0.000 0.988 417 E CA 0.969 57.292 56.400 -0.129 0.000 0.804 417 E CB 0.154 29.766 29.700 -0.146 0.000 0.745 417 E HN 0.135 nan 8.360 nan 0.000 0.458 418 N N 0.730 119.269 118.700 -0.268 0.000 2.270 418 N HA -0.043 4.699 4.740 0.003 0.000 0.198 418 N C -0.330 175.091 175.510 -0.149 0.000 1.117 418 N CA 0.178 53.066 53.050 -0.270 0.000 0.845 418 N CB 0.143 38.326 38.487 -0.508 0.000 0.980 418 N HN 0.286 nan 8.380 nan 0.000 0.486 419 N N 0.656 119.296 118.700 -0.099 0.000 2.740 419 N HA -0.184 4.557 4.740 0.003 0.000 0.248 419 N C -1.059 174.433 175.510 -0.031 0.000 1.062 419 N CA 0.102 53.122 53.050 -0.049 0.000 0.704 419 N CB -0.965 37.497 38.487 -0.042 0.000 0.968 419 N HN 0.228 nan 8.380 nan 0.000 0.547 420 L N -0.214 120.996 121.223 -0.023 0.000 2.358 420 L HA 0.365 4.707 4.340 0.003 0.000 0.268 420 L C 1.120 178.025 176.870 0.058 0.000 1.032 420 L CA -0.951 53.894 54.840 0.009 0.000 0.805 420 L CB 1.075 43.151 42.059 0.029 0.000 1.253 420 L HN -0.025 nan 8.230 nan 0.000 0.452 421 D N -0.714 119.731 120.400 0.076 0.000 2.269 421 D HA 0.067 4.709 4.640 0.003 0.000 0.220 421 D C -0.627 175.860 176.300 0.311 0.000 0.962 421 D CA 1.319 55.426 54.000 0.179 0.000 0.884 421 D CB 0.465 41.403 40.800 0.230 0.000 1.023 421 D HN 0.424 nan 8.370 nan 0.000 0.484 422 Y N -0.902 119.452 120.300 0.089 0.000 2.750 422 Y HA 0.471 5.022 4.550 0.003 0.000 0.335 422 Y C -1.444 174.524 175.900 0.114 0.000 1.252 422 Y CA -1.867 56.298 58.100 0.110 0.000 1.064 422 Y CB 0.597 39.113 38.460 0.093 0.000 1.321 422 Y HN -0.154 nan 8.280 nan 0.000 0.451 423 I N 0.545 121.242 120.570 0.212 0.000 2.693 423 I HA 0.814 4.985 4.170 0.003 0.000 0.303 423 I C -1.434 174.787 176.117 0.174 0.000 1.025 423 I CA -1.248 60.098 61.300 0.076 0.000 1.086 423 I CB 2.357 40.404 38.000 0.078 0.000 1.268 423 I HN 0.639 nan 8.210 nan 0.000 0.440 424 I N 4.377 124.992 120.570 0.074 0.000 2.436 424 I HA 0.528 4.700 4.170 0.003 0.000 0.289 424 I C -0.452 175.705 176.117 0.068 0.000 1.010 424 I CA -0.527 60.850 61.300 0.130 0.000 1.098 424 I CB 1.811 39.880 38.000 0.113 0.000 1.266 424 I HN 0.761 nan 8.210 nan 0.000 0.434 425 R N 3.700 124.245 120.500 0.074 0.000 2.906 425 R HA 0.834 5.176 4.340 0.003 0.000 0.258 425 R C -1.035 175.272 176.300 0.010 0.000 1.156 425 R CA -0.695 55.412 56.100 0.011 0.000 0.996 425 R CB 1.057 31.352 30.300 -0.008 0.000 1.259 425 R HN 0.400 nan 8.270 nan 0.000 0.462 426 S N -2.269 113.378 115.700 -0.088 0.000 4.341 426 S HA 0.276 4.748 4.470 0.003 0.000 0.220 426 S C -0.549 173.998 174.600 -0.089 0.000 1.133 426 S CA 0.284 58.462 58.200 -0.037 0.000 1.679 426 S CB -0.197 63.011 63.200 0.013 0.000 1.237 426 S HN 1.008 nan 8.310 nan 0.000 0.744 427 H N 1.038 119.936 119.070 -0.287 0.000 3.642 427 H HA -0.134 4.424 4.556 0.003 0.000 0.185 427 H C -0.681 174.558 175.328 -0.149 0.000 0.992 427 H CA 1.580 57.431 56.048 -0.327 0.000 1.216 427 H CB -1.152 28.223 29.762 -0.644 0.000 1.055 427 H HN 0.482 nan 8.280 nan 0.000 0.351 428 E N -0.252 119.830 120.200 -0.196 0.000 2.308 428 E HA 0.477 4.829 4.350 0.003 0.000 0.275 428 E C -0.807 175.329 176.600 -0.773 0.000 0.890 428 E CA -0.517 55.630 56.400 -0.422 0.000 0.754 428 E CB 3.079 32.584 29.700 -0.324 0.000 1.207 428 E HN 0.086 nan 8.360 nan 0.000 0.426 429 V N 3.154 122.425 119.914 -1.071 0.000 2.637 429 V HA 0.145 4.267 4.120 0.003 0.000 0.296 429 V C -0.796 174.861 176.094 -0.729 0.000 1.046 429 V CA 0.376 61.795 62.300 -1.467 0.000 1.066 429 V CB 0.416 31.588 31.823 -1.084 0.000 0.968 429 V HN 0.506 nan 8.190 nan 0.000 0.483 430 K N 5.392 125.458 120.400 -0.557 0.000 2.397 430 K HA 0.547 4.869 4.320 0.003 0.000 0.253 430 K C 0.690 177.149 176.600 -0.235 0.000 0.932 430 K CA 0.020 56.113 56.287 -0.323 0.000 0.795 430 K CB 1.894 34.230 32.500 -0.273 0.000 1.159 430 K HN 0.689 nan 8.250 nan 0.000 0.424 431 A N 2.125 124.814 122.820 -0.218 0.000 1.978 431 A HA -0.164 4.158 4.320 0.003 0.000 0.220 431 A C 1.118 178.608 177.584 -0.157 0.000 1.170 431 A CA 1.586 53.526 52.037 -0.162 0.000 0.636 431 A CB -0.068 18.842 19.000 -0.150 0.000 0.810 431 A HN 0.636 nan 8.150 nan 0.000 0.448 432 E N -1.794 118.266 120.200 -0.234 0.000 2.474 432 E HA 0.260 4.612 4.350 0.003 0.000 0.195 432 E C 1.263 177.762 176.600 -0.167 0.000 1.039 432 E CA 0.660 56.914 56.400 -0.242 0.000 0.881 432 E CB 0.106 29.554 29.700 -0.421 0.000 0.970 432 E HN 0.779 nan 8.360 nan 0.000 0.486 433 G N 1.156 109.882 108.800 -0.123 0.000 2.217 433 G HA2 -0.298 3.664 3.960 0.003 0.000 0.246 433 G HA3 -0.298 3.664 3.960 0.003 0.000 0.246 433 G C 0.069 175.042 174.900 0.121 0.000 0.990 433 G CA 0.619 45.737 45.100 0.031 0.000 0.627 433 G HN 0.340 nan 8.290 nan 0.000 0.522 434 Y N -1.415 118.788 120.300 -0.162 0.000 2.689 434 Y HA 0.842 5.394 4.550 0.003 0.000 0.333 434 Y C -0.853 174.866 175.900 -0.302 0.000 1.208 434 Y CA -1.096 56.862 58.100 -0.236 0.000 1.055 434 Y CB 0.926 39.080 38.460 -0.509 0.000 1.304 434 Y HN 0.350 nan 8.280 nan 0.000 0.455 435 E N 0.846 120.915 120.200 -0.219 0.000 2.375 435 E HA 0.641 4.993 4.350 0.003 0.000 0.280 435 E C -2.339 174.216 176.600 -0.076 0.000 0.972 435 E CA -0.946 55.293 56.400 -0.269 0.000 0.782 435 E CB 2.841 32.395 29.700 -0.243 0.000 1.229 435 E HN 0.670 nan 8.360 nan 0.000 0.439 436 V N 2.592 122.464 119.914 -0.069 0.000 2.376 436 V HA 0.734 4.856 4.120 0.003 0.000 0.287 436 V C -0.015 176.061 176.094 -0.030 0.000 1.015 436 V CA -0.227 62.081 62.300 0.013 0.000 0.834 436 V CB 0.669 32.538 31.823 0.076 0.000 1.001 436 V HN 0.761 nan 8.190 nan 0.000 0.428 437 A N 2.549 125.336 122.820 -0.055 0.000 2.373 437 A HA 0.777 5.099 4.320 0.003 0.000 0.291 437 A C 0.439 178.044 177.584 0.035 0.000 1.171 437 A CA -0.617 51.367 52.037 -0.087 0.000 0.922 437 A CB 0.348 19.182 19.000 -0.277 0.000 1.400 437 A HN 1.082 nan 8.150 nan 0.000 0.474 438 H N -1.098 117.978 119.070 0.010 0.000 2.741 438 H HA -0.208 4.350 4.556 0.003 0.000 0.305 438 H C 1.256 176.611 175.328 0.044 0.000 1.169 438 H CA 0.870 56.941 56.048 0.038 0.000 1.144 438 H CB -1.510 28.301 29.762 0.081 0.000 1.397 438 H HN 2.093 nan 8.280 nan 0.000 0.409 439 G N -1.273 107.606 108.800 0.131 0.000 2.168 439 G HA2 -0.161 3.801 3.960 0.003 0.000 0.257 439 G HA3 -0.161 3.801 3.960 0.003 0.000 0.257 439 G C 1.114 176.054 174.900 0.066 0.000 0.997 439 G CA 1.190 46.337 45.100 0.079 0.000 0.708 439 G HN 1.641 nan 8.290 nan 0.000 0.520 440 G N -1.874 106.967 108.800 0.068 0.000 2.255 440 G HA2 -0.182 3.780 3.960 0.003 0.000 0.196 440 G HA3 -0.182 3.780 3.960 0.003 0.000 0.196 440 G C 1.118 176.050 174.900 0.053 0.000 0.998 440 G CA 0.785 45.899 45.100 0.023 0.000 0.656 440 G HN 0.655 nan 8.290 nan 0.000 0.490 441 R N -0.265 120.329 120.500 0.156 0.000 2.240 441 R HA 0.238 4.580 4.340 0.003 0.000 0.203 441 R C 0.683 177.156 176.300 0.289 0.000 1.011 441 R CA 0.956 57.207 56.100 0.251 0.000 1.007 441 R CB -0.338 30.125 30.300 0.272 0.000 0.911 441 R HN 0.571 nan 8.270 nan 0.000 0.468 442 C N 1.685 121.099 119.300 0.190 0.000 2.455 442 C HA 0.475 4.937 4.460 0.003 0.000 0.321 442 C C -0.288 174.750 174.990 0.080 0.000 1.102 442 C CA -0.683 58.410 59.018 0.125 0.000 1.413 442 C CB -0.003 27.698 27.740 -0.065 0.000 1.952 442 C HN 0.001 nan 8.230 nan 0.000 0.428 443 V N 6.000 126.029 119.914 0.192 0.000 2.465 443 V HA 0.451 4.573 4.120 0.003 0.000 0.279 443 V C 0.693 176.883 176.094 0.160 0.000 1.045 443 V CA 0.162 62.589 62.300 0.211 0.000 0.938 443 V CB 1.944 33.980 31.823 0.355 0.000 0.986 443 V HN 0.875 nan 8.190 nan 0.000 0.467 444 T N 4.522 119.143 114.554 0.113 0.000 2.795 444 T HA 0.508 4.859 4.350 0.003 0.000 0.282 444 T C -0.519 174.296 174.700 0.190 0.000 0.980 444 T CA -0.233 61.925 62.100 0.097 0.000 1.012 444 T CB 1.626 70.491 68.868 -0.005 0.000 0.936 444 T HN 0.477 nan 8.240 nan 0.000 0.457 445 V N 4.765 124.807 119.914 0.212 0.000 2.604 445 V HA 0.804 4.926 4.120 0.003 0.000 0.305 445 V C -1.695 174.563 176.094 0.274 0.000 1.043 445 V CA -0.924 61.537 62.300 0.268 0.000 0.888 445 V CB 1.426 33.410 31.823 0.268 0.000 0.995 445 V HN 0.829 nan 8.190 nan 0.000 0.429 446 F N 4.320 124.319 119.950 0.082 0.000 2.562 446 F HA 0.574 5.102 4.527 0.003 0.000 0.319 446 F C 0.496 176.342 175.800 0.077 0.000 1.154 446 F CA -0.092 57.935 58.000 0.044 0.000 0.931 446 F CB 2.607 41.586 39.000 -0.034 0.000 1.198 446 F HN 0.406 nan 8.300 nan 0.000 0.444 447 S N 4.133 119.623 115.700 -0.350 0.000 2.664 447 S HA 0.451 4.923 4.470 0.003 0.000 0.245 447 S C 0.036 174.592 174.600 -0.074 0.000 1.019 447 S CA 0.037 58.225 58.200 -0.020 0.000 0.996 447 S CB 0.423 63.757 63.200 0.224 0.000 0.878 447 S HN 0.661 nan 8.310 nan 0.000 0.493 448 A N 3.798 126.362 122.820 -0.426 0.000 2.511 448 A HA 0.597 4.919 4.320 0.003 0.000 0.340 448 A C -2.785 174.883 177.584 0.140 0.000 1.396 448 A CA -1.793 50.193 52.037 -0.084 0.000 0.887 448 A CB 0.384 19.343 19.000 -0.068 0.000 1.145 448 A HN 0.123 nan 8.150 nan 0.000 0.497 449 P HA 0.078 nan 4.420 nan 0.000 0.274 449 P C 0.069 177.475 177.300 0.177 0.000 1.231 449 P CA -0.022 63.121 63.100 0.072 0.000 0.790 449 P CB 0.477 32.164 31.700 -0.023 0.000 0.951 450 N N 0.369 119.162 118.700 0.154 0.000 2.707 450 N HA -0.277 4.464 4.740 0.003 0.000 0.253 450 N C -0.771 174.859 175.510 0.200 0.000 0.998 450 N CA 0.391 53.532 53.050 0.152 0.000 0.751 450 N CB -2.134 36.420 38.487 0.113 0.000 0.920 450 N HN 0.451 nan 8.380 nan 0.000 0.539 451 Y N 0.566 120.957 120.300 0.152 0.000 2.944 451 Y HA -0.068 4.484 4.550 0.003 0.000 0.340 451 Y C 1.442 177.407 175.900 0.108 0.000 1.275 451 Y CA 0.845 59.048 58.100 0.172 0.000 1.590 451 Y CB -0.132 38.478 38.460 0.249 0.000 1.218 451 Y HN 0.451 nan 8.280 nan 0.000 0.576 452 C N 5.775 124.749 119.300 -0.543 0.000 4.356 452 C HA -0.264 4.198 4.460 0.003 0.000 0.296 452 C C 0.753 175.659 174.990 -0.139 0.000 1.424 452 C CA 0.843 59.593 59.018 -0.447 0.000 2.000 452 C CB -2.611 24.715 27.740 -0.690 0.000 1.262 452 C HN 1.066 nan 8.230 nan 0.000 0.789 453 D N -2.055 118.345 120.400 -0.001 0.000 3.059 453 D HA -0.216 4.426 4.640 0.003 0.000 0.220 453 D C 0.870 177.187 176.300 0.029 0.000 1.169 453 D CA 1.956 55.998 54.000 0.070 0.000 0.902 453 D CB -0.879 39.985 40.800 0.106 0.000 1.116 453 D HN 0.867 nan 8.370 nan 0.000 0.417 454 Q N -2.029 117.777 119.800 0.011 0.000 2.279 454 Q HA 0.241 4.583 4.340 0.003 0.000 0.261 454 Q C 1.863 177.888 176.000 0.040 0.000 0.796 454 Q CA -0.313 55.500 55.803 0.016 0.000 0.971 454 Q CB 0.227 28.962 28.738 -0.004 0.000 1.179 454 Q HN 0.072 nan 8.270 nan 0.000 0.505 455 M N -0.247 119.402 119.600 0.082 0.000 2.229 455 M HA 0.031 4.513 4.480 0.003 0.000 0.264 455 M C 1.416 177.748 176.300 0.053 0.000 1.063 455 M CA 1.846 57.203 55.300 0.095 0.000 1.114 455 M CB -0.920 31.790 32.600 0.184 0.000 1.387 455 M HN 0.505 nan 8.290 nan 0.000 0.420 456 G N 1.881 110.715 108.800 0.057 0.000 2.189 456 G HA2 -0.272 3.690 3.960 0.003 0.000 0.267 456 G HA3 -0.272 3.690 3.960 0.003 0.000 0.267 456 G C 0.202 175.116 174.900 0.023 0.000 0.975 456 G CA 0.599 45.719 45.100 0.033 0.000 0.644 456 G HN 0.642 nan 8.290 nan 0.000 0.537 457 N N 0.348 119.070 118.700 0.037 0.000 2.482 457 N HA 0.288 5.029 4.740 0.003 0.000 0.260 457 N C 0.221 175.731 175.510 0.001 0.000 1.236 457 N CA 0.081 53.136 53.050 0.008 0.000 0.938 457 N CB 0.960 39.457 38.487 0.017 0.000 1.128 457 N HN 0.412 nan 8.380 nan 0.000 0.448 458 K N 0.173 120.547 120.400 -0.044 0.000 2.138 458 K HA 0.478 4.800 4.320 0.003 0.000 0.251 458 K C -0.152 176.368 176.600 -0.134 0.000 1.015 458 K CA -0.577 55.652 56.287 -0.096 0.000 0.917 458 K CB 0.736 33.185 32.500 -0.085 0.000 1.021 458 K HN 0.754 nan 8.250 nan 0.000 0.485 459 A N 0.622 123.211 122.820 -0.384 0.000 2.346 459 A HA 0.701 5.023 4.320 0.003 0.000 0.313 459 A C -0.805 176.494 177.584 -0.474 0.000 1.140 459 A CA -0.571 51.177 52.037 -0.482 0.000 0.826 459 A CB 1.387 19.833 19.000 -0.924 0.000 1.332 459 A HN 0.697 nan 8.150 nan 0.000 0.457 460 S N -1.027 114.614 115.700 -0.098 0.000 2.651 460 S HA 0.847 5.319 4.470 0.003 0.000 0.279 460 S C -1.003 173.812 174.600 0.359 0.000 1.148 460 S CA -0.562 57.707 58.200 0.115 0.000 0.837 460 S CB 1.056 64.352 63.200 0.159 0.000 1.138 460 S HN 1.540 nan 8.310 nan 0.000 0.478 461 Y N -0.879 119.634 120.300 0.354 0.000 2.602 461 Y HA 0.863 5.415 4.550 0.003 0.000 0.342 461 Y C -0.928 175.043 175.900 0.119 0.000 1.029 461 Y CA -1.623 56.601 58.100 0.206 0.000 1.080 461 Y CB 0.798 39.339 38.460 0.135 0.000 1.284 461 Y HN 0.680 nan 8.280 nan 0.000 0.485 462 I N 2.185 122.895 120.570 0.234 0.000 2.441 462 I HA 0.327 4.499 4.170 0.003 0.000 0.295 462 I C -0.596 175.635 176.117 0.191 0.000 0.994 462 I CA -0.650 60.663 61.300 0.022 0.000 1.144 462 I CB 1.386 39.340 38.000 -0.078 0.000 1.314 462 I HN 0.711 nan 8.210 nan 0.000 0.445 463 H N 6.057 125.151 119.070 0.041 0.000 2.458 463 H HA 0.636 5.194 4.556 0.003 0.000 0.330 463 H C -0.923 174.373 175.328 -0.054 0.000 1.111 463 H CA -0.873 55.190 56.048 0.026 0.000 1.245 463 H CB 1.771 31.606 29.762 0.121 0.000 1.456 463 H HN 0.290 nan 8.280 nan 0.000 0.488 464 L N 2.996 124.256 121.223 0.061 0.000 2.370 464 L HA 0.393 4.734 4.340 0.003 0.000 0.266 464 L C -0.656 176.204 176.870 -0.017 0.000 1.002 464 L CA -0.927 53.921 54.840 0.014 0.000 0.818 464 L CB 2.087 44.150 42.059 0.007 0.000 1.325 464 L HN 0.561 nan 8.230 nan 0.000 0.418 465 Q N 0.827 120.621 119.800 -0.009 0.000 2.394 465 Q HA 0.362 4.704 4.340 0.003 0.000 0.273 465 Q C 0.674 176.668 176.000 -0.010 0.000 1.089 465 Q CA -0.646 55.144 55.803 -0.022 0.000 0.812 465 Q CB 2.312 31.039 28.738 -0.018 0.000 1.353 465 Q HN 0.786 nan 8.270 nan 0.000 0.438 466 G N 1.210 110.002 108.800 -0.014 0.000 2.442 466 G HA2 -0.305 3.657 3.960 0.003 0.000 0.219 466 G HA3 -0.305 3.657 3.960 0.003 0.000 0.219 466 G C 1.338 176.238 174.900 -0.000 0.000 1.141 466 G CA 1.356 46.452 45.100 -0.006 0.000 0.763 466 G HN 0.671 nan 8.290 nan 0.000 0.554 467 S N -1.348 114.351 115.700 -0.002 0.000 2.527 467 S HA 0.112 4.584 4.470 0.003 0.000 0.222 467 S C 0.410 175.014 174.600 0.007 0.000 0.985 467 S CA 0.757 58.958 58.200 0.002 0.000 0.921 467 S CB 0.368 63.568 63.200 -0.001 0.000 0.772 467 S HN 0.213 nan 8.310 nan 0.000 0.529 468 D N 0.094 120.499 120.400 0.009 0.000 2.318 468 D HA 0.261 4.903 4.640 0.003 0.000 0.233 468 D C 0.014 176.328 176.300 0.024 0.000 1.348 468 D CA -0.314 53.695 54.000 0.014 0.000 0.983 468 D CB 0.472 41.275 40.800 0.006 0.000 1.416 468 D HN 0.141 nan 8.370 nan 0.000 0.558 469 L N 2.143 123.396 121.223 0.049 0.000 2.627 469 L HA 0.249 4.590 4.340 0.003 0.000 0.233 469 L C 1.227 178.189 176.870 0.154 0.000 1.144 469 L CA 0.137 55.031 54.840 0.089 0.000 0.892 469 L CB -0.178 41.936 42.059 0.091 0.000 1.039 469 L HN 0.052 nan 8.230 nan 0.000 0.442 470 R N 1.566 122.103 120.500 0.063 0.000 2.643 470 R HA 0.141 4.483 4.340 0.003 0.000 0.270 470 R C -2.155 174.088 176.300 -0.095 0.000 1.061 470 R CA -1.528 54.553 56.100 -0.031 0.000 1.107 470 R CB -0.143 30.112 30.300 -0.075 0.000 0.999 470 R HN -0.109 nan 8.270 nan 0.000 0.460 471 P HA 0.050 nan 4.420 nan 0.000 0.280 471 P C -1.300 175.613 177.300 -0.646 0.000 1.244 471 P CA -0.213 62.628 63.100 -0.432 0.000 0.784 471 P CB 0.948 32.274 31.700 -0.623 0.000 0.913 472 Q N 2.227 121.680 119.800 -0.578 0.000 2.333 472 Q HA 0.464 4.805 4.340 0.003 0.000 0.265 472 Q C -0.897 174.627 176.000 -0.793 0.000 0.989 472 Q CA -0.493 54.976 55.803 -0.555 0.000 0.842 472 Q CB 1.269 29.857 28.738 -0.251 0.000 1.262 472 Q HN 0.372 nan 8.270 nan 0.000 0.451 473 F N 1.451 121.050 119.950 -0.586 0.000 2.408 473 F HA 0.309 4.837 4.527 0.003 0.000 0.344 473 F C 0.067 175.362 175.800 -0.843 0.000 1.112 473 F CA -0.528 57.063 58.000 -0.681 0.000 1.096 473 F CB 0.906 39.305 39.000 -1.002 0.000 1.129 473 F HN 0.484 nan 8.300 nan 0.000 0.486 474 H N 1.578 120.445 119.070 -0.338 0.000 2.638 474 H HA 0.338 4.896 4.556 0.003 0.000 0.317 474 H C -0.672 174.439 175.328 -0.363 0.000 1.006 474 H CA -0.731 55.039 56.048 -0.463 0.000 1.222 474 H CB 1.014 30.271 29.762 -0.842 0.000 1.419 474 H HN 0.573 nan 8.280 nan 0.000 0.489 475 Q N 2.818 122.595 119.800 -0.037 0.000 2.260 475 Q HA 0.450 4.792 4.340 0.003 0.000 0.242 475 Q C -0.840 175.266 176.000 0.176 0.000 0.932 475 Q CA -0.727 55.096 55.803 0.035 0.000 0.891 475 Q CB 1.708 30.470 28.738 0.041 0.000 1.222 475 Q HN 0.577 nan 8.270 nan 0.000 0.453 476 F N -2.339 117.627 119.950 0.026 0.000 2.686 476 F HA 0.698 5.226 4.527 0.003 0.000 0.311 476 F C -0.845 175.005 175.800 0.083 0.000 1.128 476 F CA -1.055 56.985 58.000 0.067 0.000 0.946 476 F CB 1.138 40.207 39.000 0.115 0.000 1.336 476 F HN 0.471 nan 8.300 nan 0.000 0.457 477 T N -0.303 114.382 114.554 0.217 0.000 2.942 477 T HA 0.840 5.192 4.350 0.003 0.000 0.289 477 T C -0.093 174.732 174.700 0.209 0.000 1.044 477 T CA -0.539 61.627 62.100 0.110 0.000 1.023 477 T CB 1.376 70.292 68.868 0.080 0.000 1.123 477 T HN 1.295 nan 8.240 nan 0.000 0.512 478 A N 1.025 123.932 122.820 0.144 0.000 2.531 478 A HA 0.547 4.869 4.320 0.003 0.000 0.236 478 A C 0.689 178.360 177.584 0.146 0.000 1.062 478 A CA -0.178 51.961 52.037 0.170 0.000 0.760 478 A CB -0.637 18.442 19.000 0.133 0.000 0.995 478 A HN 1.657 nan 8.150 nan 0.000 0.501 479 V N -0.008 120.001 119.914 0.158 0.000 3.019 479 V HA 0.764 4.886 4.120 0.003 0.000 0.317 479 V C -2.685 173.439 176.094 0.050 0.000 1.094 479 V CA -2.455 59.907 62.300 0.104 0.000 1.000 479 V CB 0.852 32.747 31.823 0.120 0.000 1.060 479 V HN 0.731 nan 8.190 nan 0.000 0.443 480 P HA 0.379 nan 4.420 nan 0.000 0.268 480 P C -1.184 176.006 177.300 -0.183 0.000 1.208 480 P CA 0.577 63.592 63.100 -0.142 0.000 0.777 480 P CB 0.061 31.698 31.700 -0.105 0.000 0.875 481 H N -0.923 118.020 119.070 -0.212 0.000 2.977 481 H HA 0.697 5.254 4.556 0.003 0.000 0.350 481 H C -2.792 172.321 175.328 -0.359 0.000 1.238 481 H CA -2.665 53.051 56.048 -0.554 0.000 1.124 481 H CB -0.832 28.714 29.762 -0.360 0.000 1.866 481 H HN 0.130 nan 8.280 nan 0.000 0.550 482 P HA 0.051 nan 4.420 nan 0.000 0.270 482 P C -0.269 177.202 177.300 0.286 0.000 1.227 482 P CA -0.294 62.835 63.100 0.049 0.000 0.788 482 P CB 0.449 32.199 31.700 0.084 0.000 0.926 483 N N 1.085 119.879 118.700 0.157 0.000 3.050 483 N HA 0.143 4.884 4.740 0.003 0.000 0.289 483 N C -1.351 174.229 175.510 0.117 0.000 1.209 483 N CA 0.054 53.188 53.050 0.141 0.000 1.154 483 N CB -0.687 37.834 38.487 0.057 0.000 1.444 483 N HN 0.004 nan 8.380 nan 0.000 0.529 484 V N 2.269 122.274 119.914 0.151 0.000 2.495 484 V HA 0.357 4.479 4.120 0.003 0.000 0.298 484 V C 0.264 176.318 176.094 -0.067 0.000 1.031 484 V CA -0.974 61.309 62.300 -0.028 0.000 0.871 484 V CB 1.763 33.495 31.823 -0.151 0.000 0.988 484 V HN 0.334 nan 8.190 nan 0.000 0.432 485 K N 4.683 125.017 120.400 -0.110 0.000 2.154 485 K HA 0.428 4.750 4.320 0.003 0.000 0.264 485 K C -2.575 173.937 176.600 -0.148 0.000 1.008 485 K CA -1.503 54.732 56.287 -0.085 0.000 0.937 485 K CB 0.547 33.002 32.500 -0.076 0.000 1.002 485 K HN 0.389 nan 8.250 nan 0.000 0.469 486 P HA -0.042 nan 4.420 nan 0.000 0.267 486 P C -0.145 177.092 177.300 -0.105 0.000 1.200 486 P CA 0.139 63.163 63.100 -0.126 0.000 0.772 486 P CB 0.374 31.998 31.700 -0.127 0.000 0.855 487 M N 0.965 120.525 119.600 -0.067 0.000 2.899 487 M HA -0.301 4.181 4.480 0.003 0.000 0.195 487 M C 1.038 177.292 176.300 -0.077 0.000 0.603 487 M CA 1.157 56.446 55.300 -0.018 0.000 0.712 487 M CB -1.820 30.778 32.600 -0.003 0.000 2.569 487 M HN 0.434 nan 8.290 nan 0.000 0.406 488 A N -1.055 121.649 122.820 -0.194 0.000 2.024 488 A HA -0.120 4.202 4.320 0.003 0.000 0.220 488 A C 1.352 178.701 177.584 -0.390 0.000 1.164 488 A CA 2.011 53.835 52.037 -0.354 0.000 0.643 488 A CB -0.631 18.029 19.000 -0.568 0.000 0.806 488 A HN 0.770 nan 8.150 nan 0.000 0.451 489 Y N -0.827 119.431 120.300 -0.071 0.000 2.458 489 Y HA 0.538 5.090 4.550 0.003 0.000 0.256 489 Y C 1.529 177.400 175.900 -0.048 0.000 1.159 489 Y CA -0.468 57.594 58.100 -0.064 0.000 1.261 489 Y CB -0.458 37.958 38.460 -0.073 0.000 1.119 489 Y HN 0.331 nan 8.280 nan 0.000 0.524 490 A N 0.000 122.864 122.820 0.073 0.000 2.254 490 A HA 0.000 4.322 4.320 0.003 0.000 0.244 490 A CA 0.000 52.061 52.037 0.039 0.000 0.836 490 A CB 0.000 19.021 19.000 0.035 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486