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 1s95_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 PMAYANTLLQ LGMM 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 0.000 175.782 175.900 -0.197 0.000 1.272 176 Y CA 0.000 57.934 58.100 -0.277 0.000 1.940 176 Y CB 0.000 38.310 38.460 -0.250 0.000 1.050 177 S N 1.937 117.627 115.700 -0.017 0.000 2.429 177 S HA 0.623 5.091 4.470 -0.004 0.000 0.302 177 S C 0.344 174.933 174.600 -0.019 0.000 1.115 177 S CA 0.196 58.431 58.200 0.059 0.000 1.095 177 S CB 0.823 64.154 63.200 0.219 0.000 0.987 177 S HN 0.979 nan 8.310 nan 0.000 0.474 178 G N 5.089 113.709 108.800 -0.300 0.000 2.587 178 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.212 178 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.212 178 G C -3.298 171.091 174.900 -0.851 0.000 1.327 178 G CA -1.320 43.122 45.100 -1.097 0.000 0.898 178 G HN 0.522 nan 8.290 nan 0.000 0.551 179 P HA 0.317 nan 4.420 nan 0.000 0.265 179 P C -0.316 176.902 177.300 -0.136 0.000 1.187 179 P CA 0.582 63.365 63.100 -0.529 0.000 0.766 179 P CB 0.400 31.673 31.700 -0.712 0.000 0.820 180 K N 2.512 122.911 120.400 -0.002 0.000 2.397 180 K HA 0.407 4.725 4.320 -0.004 0.000 0.253 180 K C -0.312 176.277 176.600 -0.019 0.000 0.932 180 K CA -0.830 55.442 56.287 -0.025 0.000 0.795 180 K CB 1.509 33.911 32.500 -0.164 0.000 1.159 180 K HN 0.361 nan 8.250 nan 0.000 0.424 181 L N 2.593 123.676 121.223 -0.234 0.000 2.483 181 L HA 0.038 4.375 4.340 -0.004 0.000 0.276 181 L C 0.311 177.039 176.870 -0.236 0.000 1.213 181 L CA 0.377 54.955 54.840 -0.437 0.000 0.843 181 L CB 0.129 41.935 42.059 -0.422 0.000 1.107 181 L HN 0.494 nan 8.230 nan 0.000 0.487 182 E N 2.960 123.025 120.200 -0.224 0.000 2.046 182 E HA 0.094 4.442 4.350 -0.004 0.000 0.279 182 E C -0.753 175.766 176.600 -0.134 0.000 0.989 182 E CA -0.437 55.878 56.400 -0.142 0.000 0.798 182 E CB 0.522 30.155 29.700 -0.111 0.000 1.086 182 E HN 0.508 nan 8.360 nan 0.000 0.399 183 D N 2.947 123.282 120.400 -0.108 0.000 2.723 183 D HA -0.208 4.430 4.640 -0.004 0.000 0.236 183 D C 0.817 177.052 176.300 -0.108 0.000 1.138 183 D CA 1.157 55.103 54.000 -0.091 0.000 0.676 183 D CB -1.199 39.554 40.800 -0.078 0.000 1.069 183 D HN 1.034 nan 8.370 nan 0.000 0.430 184 G N -0.263 108.458 108.800 -0.131 0.000 2.148 184 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.254 184 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.254 184 G C 0.152 174.939 174.900 -0.187 0.000 0.981 184 G CA 0.893 45.907 45.100 -0.143 0.000 0.670 184 G HN 0.497 nan 8.290 nan 0.000 0.528 185 K N -0.404 119.862 120.400 -0.223 0.000 2.375 185 K HA 0.620 4.937 4.320 -0.004 0.000 0.249 185 K C 0.203 176.588 176.600 -0.359 0.000 0.942 185 K CA -1.038 55.099 56.287 -0.250 0.000 0.806 185 K CB 2.910 35.302 32.500 -0.181 0.000 1.227 185 K HN 0.030 nan 8.250 nan 0.000 0.430 186 V N 2.326 122.006 119.914 -0.390 0.000 2.655 186 V HA 0.124 4.241 4.120 -0.004 0.000 0.300 186 V C 0.438 176.377 176.094 -0.259 0.000 1.044 186 V CA 0.186 62.227 62.300 -0.431 0.000 1.095 186 V CB 0.688 32.311 31.823 -0.332 0.000 0.952 186 V HN 1.015 nan 8.190 nan 0.000 0.485 187 T N 1.410 115.866 114.554 -0.162 0.000 2.865 187 T HA 0.502 4.850 4.350 -0.004 0.000 0.294 187 T C 0.862 175.519 174.700 -0.072 0.000 1.119 187 T CA -0.455 61.576 62.100 -0.114 0.000 1.007 187 T CB 1.642 70.463 68.868 -0.077 0.000 1.225 187 T HN 0.422 nan 8.240 nan 0.000 0.515 188 I N 0.820 121.344 120.570 -0.076 0.000 2.315 188 I HA -0.104 4.064 4.170 -0.004 0.000 0.248 188 I C 2.446 178.543 176.117 -0.034 0.000 1.117 188 I CA 1.916 63.191 61.300 -0.041 0.000 1.404 188 I CB -0.275 37.743 38.000 0.030 0.000 1.071 188 I HN 0.823 nan 8.210 nan 0.000 0.419 189 S N 0.649 116.335 115.700 -0.023 0.000 2.370 189 S HA -0.297 4.171 4.470 -0.004 0.000 0.226 189 S C 2.056 176.625 174.600 -0.052 0.000 1.033 189 S CA 1.874 60.055 58.200 -0.032 0.000 1.011 189 S CB -0.752 62.434 63.200 -0.024 0.000 0.852 189 S HN 0.638 nan 8.310 nan 0.000 0.457 190 F N 1.660 121.507 119.950 -0.171 0.000 2.113 190 F HA -0.015 4.510 4.527 -0.004 0.000 0.297 190 F C 2.119 177.773 175.800 -0.242 0.000 1.103 190 F CA 1.639 59.513 58.000 -0.210 0.000 1.248 190 F CB -0.357 38.512 39.000 -0.218 0.000 0.999 190 F HN 0.182 nan 8.300 nan 0.000 0.475 191 M N 0.796 120.239 119.600 -0.263 0.000 2.086 191 M HA -0.190 4.287 4.480 -0.004 0.000 0.261 191 M C 2.105 178.189 176.300 -0.359 0.000 1.067 191 M CA 1.656 56.677 55.300 -0.465 0.000 1.116 191 M CB -1.279 30.973 32.600 -0.579 0.000 1.348 191 M HN 0.164 nan 8.290 nan 0.000 0.407 192 K N -0.128 120.154 120.400 -0.198 0.000 2.097 192 K HA -0.158 4.159 4.320 -0.004 0.000 0.206 192 K C 1.933 178.453 176.600 -0.134 0.000 1.049 192 K CA 1.172 57.398 56.287 -0.102 0.000 0.933 192 K CB -0.129 32.345 32.500 -0.044 0.000 0.717 192 K HN 0.466 nan 8.250 nan 0.000 0.442 193 E N 0.663 120.728 120.200 -0.225 0.000 2.110 193 E HA -0.196 4.152 4.350 -0.004 0.000 0.193 193 E C 2.000 178.417 176.600 -0.305 0.000 0.988 193 E CA 0.796 57.053 56.400 -0.239 0.000 0.804 193 E CB -0.025 29.484 29.700 -0.318 0.000 0.745 193 E HN 0.114 nan 8.360 nan 0.000 0.458 194 L N 0.508 121.401 121.223 -0.551 0.000 2.044 194 L HA -0.117 4.220 4.340 -0.004 0.000 0.205 194 L C 2.174 178.830 176.870 -0.358 0.000 1.075 194 L CA 1.578 56.018 54.840 -0.667 0.000 0.747 194 L CB -0.224 41.241 42.059 -0.989 0.000 0.903 194 L HN 0.104 nan 8.230 nan 0.000 0.435 195 M N -1.155 118.369 119.600 -0.126 0.000 2.117 195 M HA -0.230 4.248 4.480 -0.004 0.000 0.262 195 M C 2.316 178.758 176.300 0.237 0.000 1.065 195 M CA 1.898 57.318 55.300 0.201 0.000 1.114 195 M CB -0.345 32.367 32.600 0.187 0.000 1.361 195 M HN 0.351 nan 8.290 nan 0.000 0.408 196 Q N 0.097 119.973 119.800 0.127 0.000 2.083 196 Q HA -0.167 4.170 4.340 -0.004 0.000 0.198 196 Q C 1.803 177.927 176.000 0.205 0.000 0.969 196 Q CA 1.677 57.575 55.803 0.158 0.000 0.838 196 Q CB -0.488 28.320 28.738 0.116 0.000 0.900 196 Q HN 0.613 nan 8.270 nan 0.000 0.436 197 W N -0.335 120.928 121.300 -0.061 0.000 2.318 197 W HA -0.303 4.355 4.660 -0.003 0.000 0.313 197 W C 1.319 177.883 176.519 0.074 0.000 1.221 197 W CA 1.622 58.932 57.345 -0.058 0.000 1.266 197 W CB -0.240 29.087 29.460 -0.221 0.000 1.150 197 W HN 0.258 nan 8.180 nan 0.000 0.496 198 Y N 0.591 120.945 120.300 0.089 0.000 2.200 198 Y HA -0.179 4.369 4.550 -0.004 0.000 0.290 198 Y C 2.512 178.362 175.900 -0.083 0.000 1.137 198 Y CA 1.490 59.480 58.100 -0.183 0.000 1.163 198 Y CB -1.377 36.723 38.460 -0.599 0.000 0.988 198 Y HN 0.005 nan 8.280 nan 0.000 0.518 199 K N 0.192 120.786 120.400 0.324 0.000 2.103 199 K HA -0.183 4.134 4.320 -0.004 0.000 0.207 199 K C 0.644 177.432 176.600 0.312 0.000 1.048 199 K CA 1.865 58.368 56.287 0.360 0.000 0.930 199 K CB -0.105 32.578 32.500 0.305 0.000 0.716 199 K HN 0.162 nan 8.250 nan 0.000 0.444 200 D N 0.850 121.340 120.400 0.149 0.000 2.324 200 D HA -0.027 4.610 4.640 -0.004 0.000 0.235 200 D C -0.226 176.058 176.300 -0.027 0.000 1.095 200 D CA 0.381 54.403 54.000 0.036 0.000 0.871 200 D CB 0.352 41.111 40.800 -0.067 0.000 0.906 200 D HN 0.246 nan 8.370 nan 0.000 0.522 201 Q N -0.780 119.048 119.800 0.047 0.000 2.502 201 Q HA -0.199 4.138 4.340 -0.004 0.000 0.273 201 Q C -0.254 175.701 176.000 -0.075 0.000 1.127 201 Q CA 0.835 56.665 55.803 0.046 0.000 0.952 201 Q CB -1.494 27.299 28.738 0.093 0.000 1.333 201 Q HN 0.365 nan 8.270 nan 0.000 0.494 202 K N 0.973 121.230 120.400 -0.239 0.000 2.106 202 K HA 0.529 4.846 4.320 -0.004 0.000 0.246 202 K C -0.013 176.586 176.600 -0.000 0.000 0.987 202 K CA -0.665 55.364 56.287 -0.430 0.000 0.904 202 K CB 1.261 32.857 32.500 -1.508 0.000 1.071 202 K HN -0.024 nan 8.250 nan 0.000 0.453 203 K N 2.069 122.592 120.400 0.204 0.000 2.206 203 K HA 0.209 4.526 4.320 -0.004 0.000 0.264 203 K C -0.892 176.088 176.600 0.633 0.000 0.967 203 K CA -0.762 55.747 56.287 0.369 0.000 0.844 203 K CB 0.887 33.464 32.500 0.128 0.000 1.099 203 K HN 0.324 nan 8.250 nan 0.000 0.441 204 L N 4.461 126.059 121.223 0.624 0.000 2.410 204 L HA 0.139 4.477 4.340 -0.004 0.000 0.273 204 L C -0.250 176.901 176.870 0.467 0.000 1.152 204 L CA 0.263 55.376 54.840 0.455 0.000 0.855 204 L CB 0.154 42.469 42.059 0.426 0.000 1.129 204 L HN 0.676 nan 8.230 nan 0.000 0.463 205 H N 3.401 122.631 119.070 0.267 0.000 2.972 205 H HA 0.045 4.599 4.556 -0.004 0.000 0.343 205 H C 1.283 176.788 175.328 0.295 0.000 1.054 205 H CA 1.127 57.331 56.048 0.260 0.000 1.412 205 H CB 0.721 30.582 29.762 0.164 0.000 1.385 205 H HN 0.686 nan 8.280 nan 0.000 0.600 206 R N 3.559 124.035 120.500 -0.041 0.000 2.117 206 R HA -0.190 4.148 4.340 -0.004 0.000 0.243 206 R C 1.310 177.666 176.300 0.094 0.000 1.143 206 R CA 1.929 58.062 56.100 0.054 0.000 0.968 206 R CB -0.203 30.098 30.300 0.002 0.000 0.863 206 R HN 0.539 nan 8.270 nan 0.000 0.444 207 K N 0.313 120.885 120.400 0.286 0.000 2.148 207 K HA -0.043 4.274 4.320 -0.004 0.000 0.204 207 K C 2.146 178.877 176.600 0.219 0.000 1.050 207 K CA 1.488 57.932 56.287 0.262 0.000 0.942 207 K CB -0.051 32.629 32.500 0.301 0.000 0.724 207 K HN 0.253 nan 8.250 nan 0.000 0.446 208 C N 0.342 119.778 119.300 0.227 0.000 2.505 208 C HA 0.094 4.551 4.460 -0.004 0.000 0.279 208 C C 2.889 177.942 174.990 0.105 0.000 1.316 208 C CA 0.455 59.555 59.018 0.136 0.000 1.720 208 C CB -0.624 27.215 27.740 0.166 0.000 2.050 208 C HN 0.522 nan 8.230 nan 0.000 0.493 209 A N 0.035 122.929 122.820 0.123 0.000 1.892 209 A HA -0.301 4.017 4.320 -0.004 0.000 0.218 209 A C 2.002 179.543 177.584 -0.071 0.000 1.188 209 A CA 2.239 54.288 52.037 0.021 0.000 0.631 209 A CB -1.177 17.722 19.000 -0.167 0.000 0.822 209 A HN 0.688 nan 8.150 nan 0.000 0.447 210 Y N 0.182 120.383 120.300 -0.165 0.000 2.128 210 Y HA -0.265 4.282 4.550 -0.004 0.000 0.284 210 Y C 2.609 178.424 175.900 -0.141 0.000 1.154 210 Y CA 2.381 60.377 58.100 -0.174 0.000 1.149 210 Y CB -0.229 38.157 38.460 -0.124 0.000 0.976 210 Y HN 0.310 nan 8.280 nan 0.000 0.505 211 Q N 0.416 120.184 119.800 -0.053 0.000 2.084 211 Q HA -0.177 4.160 4.340 -0.004 0.000 0.202 211 Q C 2.505 178.366 176.000 -0.231 0.000 0.978 211 Q CA 2.010 57.718 55.803 -0.159 0.000 0.844 211 Q CB -0.532 28.164 28.738 -0.069 0.000 0.898 211 Q HN 0.641 nan 8.270 nan 0.000 0.426 212 I N 0.531 121.003 120.570 -0.164 0.000 2.151 212 I HA -0.324 3.843 4.170 -0.004 0.000 0.243 212 I C 2.315 178.300 176.117 -0.221 0.000 1.080 212 I CA 1.072 62.289 61.300 -0.137 0.000 1.339 212 I CB -0.339 37.665 38.000 0.006 0.000 1.039 212 I HN 0.160 nan 8.210 nan 0.000 0.409 213 L N 0.186 121.230 121.223 -0.298 0.000 2.017 213 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 213 L C 2.747 179.357 176.870 -0.434 0.000 1.073 213 L CA 1.480 56.075 54.840 -0.408 0.000 0.745 213 L CB -0.762 40.995 42.059 -0.504 0.000 0.894 213 L HN 0.268 nan 8.230 nan 0.000 0.432 214 V N -2.604 116.997 119.914 -0.521 0.000 2.343 214 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 214 V C 2.148 178.052 176.094 -0.315 0.000 1.051 214 V CA 1.487 63.519 62.300 -0.447 0.000 1.036 214 V CB -0.822 30.672 31.823 -0.549 0.000 0.654 214 V HN 0.491 nan 8.190 nan 0.000 0.451 215 Q N -0.114 119.512 119.800 -0.289 0.000 2.119 215 Q HA -0.061 4.277 4.340 -0.004 0.000 0.201 215 Q C 2.462 178.329 176.000 -0.223 0.000 0.972 215 Q CA 1.775 57.444 55.803 -0.224 0.000 0.847 215 Q CB -0.235 28.385 28.738 -0.196 0.000 0.903 215 Q HN 0.592 nan 8.270 nan 0.000 0.433 216 V N 0.907 120.658 119.914 -0.272 0.000 2.548 216 V HA -0.215 3.902 4.120 -0.004 0.000 0.249 216 V C 2.210 178.134 176.094 -0.283 0.000 1.055 216 V CA 1.516 63.640 62.300 -0.294 0.000 1.065 216 V CB -0.193 31.352 31.823 -0.462 0.000 0.681 216 V HN 0.252 nan 8.190 nan 0.000 0.462 217 K N -0.277 119.949 120.400 -0.290 0.000 2.032 217 K HA -0.234 4.083 4.320 -0.004 0.000 0.209 217 K C 2.259 178.699 176.600 -0.266 0.000 1.048 217 K CA 1.949 58.107 56.287 -0.214 0.000 0.927 217 K CB -0.246 32.148 32.500 -0.178 0.000 0.712 217 K HN 0.454 nan 8.250 nan 0.000 0.441 218 E N 0.256 120.306 120.200 -0.251 0.000 2.085 218 E HA -0.176 4.171 4.350 -0.004 0.000 0.194 218 E C 1.948 178.410 176.600 -0.230 0.000 0.994 218 E CA 1.353 57.602 56.400 -0.252 0.000 0.801 218 E CB 0.062 29.645 29.700 -0.195 0.000 0.743 218 E HN 0.153 nan 8.360 nan 0.000 0.453 219 V N 1.228 121.037 119.914 -0.176 0.000 2.270 219 V HA -0.255 3.863 4.120 -0.004 0.000 0.245 219 V C 2.557 178.594 176.094 -0.095 0.000 1.043 219 V CA 1.365 63.596 62.300 -0.115 0.000 1.014 219 V CB -0.440 31.337 31.823 -0.077 0.000 0.645 219 V HN 0.251 nan 8.190 nan 0.000 0.447 220 L N 0.881 122.053 121.223 -0.085 0.000 2.046 220 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 220 L C 2.663 179.498 176.870 -0.058 0.000 1.077 220 L CA 1.846 56.694 54.840 0.013 0.000 0.747 220 L CB -0.812 41.317 42.059 0.117 0.000 0.896 220 L HN 0.545 nan 8.230 nan 0.000 0.432 221 S N -0.903 114.571 115.700 -0.378 0.000 2.469 221 S HA -0.102 4.365 4.470 -0.004 0.000 0.238 221 S C 1.730 176.000 174.600 -0.551 0.000 0.998 221 S CA 0.630 58.246 58.200 -0.972 0.000 0.957 221 S CB -0.196 62.035 63.200 -1.615 0.000 0.764 221 S HN 0.296 nan 8.310 nan 0.000 0.514 222 K N 0.868 121.101 120.400 -0.278 0.000 2.444 222 K HA 0.363 4.681 4.320 -0.004 0.000 0.193 222 K C 0.432 177.004 176.600 -0.047 0.000 1.024 222 K CA 0.004 56.201 56.287 -0.151 0.000 1.077 222 K CB -0.246 32.183 32.500 -0.117 0.000 0.833 222 K HN 0.479 nan 8.250 nan 0.000 0.517 223 L N 0.595 121.821 121.223 0.005 0.000 2.399 223 L HA 0.209 4.546 4.340 -0.004 0.000 0.265 223 L C 0.930 177.860 176.870 0.099 0.000 1.089 223 L CA -0.584 54.294 54.840 0.064 0.000 0.802 223 L CB 1.140 43.260 42.059 0.101 0.000 1.180 223 L HN -0.114 nan 8.230 nan 0.000 0.454 224 S N -0.250 115.504 115.700 0.090 0.000 2.593 224 S HA 0.050 4.517 4.470 -0.004 0.000 0.269 224 S C 1.148 175.820 174.600 0.121 0.000 1.334 224 S CA -0.411 57.847 58.200 0.097 0.000 1.015 224 S CB 1.107 64.348 63.200 0.069 0.000 0.912 224 S HN 0.670 nan 8.310 nan 0.000 0.541 225 T N 2.736 117.364 114.554 0.122 0.000 2.881 225 T HA -0.043 4.305 4.350 -0.004 0.000 0.270 225 T C 0.342 175.105 174.700 0.104 0.000 1.068 225 T CA 0.931 63.105 62.100 0.123 0.000 1.131 225 T CB -0.311 68.622 68.868 0.109 0.000 0.871 225 T HN 0.427 nan 8.240 nan 0.000 0.479 226 L N 2.164 123.439 121.223 0.086 0.000 2.294 226 L HA 0.501 4.838 4.340 -0.004 0.000 0.283 226 L C -0.712 176.190 176.870 0.054 0.000 1.015 226 L CA -0.707 54.175 54.840 0.070 0.000 0.831 226 L CB 1.143 43.240 42.059 0.063 0.000 1.217 226 L HN -0.193 nan 8.230 nan 0.000 0.420 227 V N 4.937 124.878 119.914 0.045 0.000 2.530 227 V HA 0.321 4.439 4.120 -0.004 0.000 0.282 227 V C 0.069 176.150 176.094 -0.022 0.000 1.048 227 V CA -0.399 61.912 62.300 0.019 0.000 0.997 227 V CB 1.080 32.908 31.823 0.009 0.000 0.987 227 V HN 0.753 nan 8.190 nan 0.000 0.477 228 E N 2.677 122.862 120.200 -0.025 0.000 2.199 228 E HA 0.560 4.908 4.350 -0.004 0.000 0.265 228 E C -0.928 175.637 176.600 -0.058 0.000 0.882 228 E CA -0.537 55.840 56.400 -0.038 0.000 0.759 228 E CB 2.114 31.805 29.700 -0.016 0.000 1.148 228 E HN 0.632 nan 8.360 nan 0.000 0.412 229 T N 1.743 116.247 114.554 -0.083 0.000 2.861 229 T HA 0.386 4.733 4.350 -0.004 0.000 0.287 229 T C -0.535 174.128 174.700 -0.061 0.000 1.003 229 T CA -0.588 61.457 62.100 -0.092 0.000 0.977 229 T CB 1.719 70.483 68.868 -0.173 0.000 0.996 229 T HN 0.233 nan 8.240 nan 0.000 0.448 230 T N 3.673 118.203 114.554 -0.041 0.000 2.770 230 T HA 0.531 4.878 4.350 -0.004 0.000 0.283 230 T C -0.402 174.287 174.700 -0.018 0.000 0.988 230 T CA -0.528 61.557 62.100 -0.026 0.000 0.957 230 T CB 0.393 69.252 68.868 -0.015 0.000 0.930 230 T HN 0.317 nan 8.240 nan 0.000 0.443 231 L N 4.150 125.362 121.223 -0.018 0.000 2.280 231 L HA 0.446 4.784 4.340 -0.004 0.000 0.287 231 L C 0.614 177.480 176.870 -0.006 0.000 1.023 231 L CA -0.896 53.938 54.840 -0.011 0.000 0.819 231 L CB 1.208 43.256 42.059 -0.018 0.000 1.212 231 L HN 0.462 nan 8.230 nan 0.000 0.420 232 K N 1.990 122.390 120.400 -0.000 0.000 2.149 232 K HA 0.057 4.375 4.320 -0.004 0.000 0.245 232 K C 0.658 177.256 176.600 -0.005 0.000 1.024 232 K CA -0.466 55.821 56.287 -0.000 0.000 0.899 232 K CB 0.762 33.264 32.500 0.004 0.000 1.038 232 K HN 0.446 nan 8.250 nan 0.000 0.496 233 E N 0.173 120.371 120.200 -0.004 0.000 2.209 233 E HA -0.163 4.184 4.350 -0.004 0.000 0.196 233 E C 1.456 178.050 176.600 -0.010 0.000 0.993 233 E CA 1.815 58.212 56.400 -0.005 0.000 0.819 233 E CB -0.237 29.461 29.700 -0.003 0.000 0.745 233 E HN 0.732 nan 8.360 nan 0.000 0.477 234 T N -2.156 112.392 114.554 -0.011 0.000 3.107 234 T HA 0.153 4.500 4.350 -0.004 0.000 0.249 234 T C 0.428 175.112 174.700 -0.027 0.000 1.096 234 T CA -0.232 61.858 62.100 -0.017 0.000 1.012 234 T CB 0.066 68.925 68.868 -0.014 0.000 0.977 234 T HN -0.036 nan 8.240 nan 0.000 0.527 235 E N 1.391 121.576 120.200 -0.026 0.000 2.227 235 E HA 0.571 4.919 4.350 -0.004 0.000 0.268 235 E C -0.440 176.127 176.600 -0.054 0.000 0.990 235 E CA -1.030 55.350 56.400 -0.034 0.000 0.856 235 E CB 1.522 31.216 29.700 -0.010 0.000 1.159 235 E HN 0.504 nan 8.360 nan 0.000 0.401 236 K N 1.028 121.377 120.400 -0.086 0.000 2.433 236 K HA 0.771 5.088 4.320 -0.004 0.000 0.252 236 K C -1.178 175.345 176.600 -0.128 0.000 1.015 236 K CA -0.861 55.349 56.287 -0.128 0.000 0.860 236 K CB 1.971 34.331 32.500 -0.232 0.000 1.359 236 K HN 0.509 nan 8.250 nan 0.000 0.452 237 I N 0.143 120.630 120.570 -0.139 0.000 2.841 237 I HA 0.280 4.447 4.170 -0.004 0.000 0.298 237 I C -1.549 174.478 176.117 -0.150 0.000 1.304 237 I CA -0.365 60.854 61.300 -0.135 0.000 1.019 237 I CB 2.869 40.834 38.000 -0.058 0.000 1.282 237 I HN 0.796 nan 8.210 nan 0.000 0.432 238 T N 5.383 119.785 114.554 -0.254 0.000 2.795 238 T HA 0.550 4.898 4.350 -0.004 0.000 0.282 238 T C -0.844 173.743 174.700 -0.188 0.000 0.980 238 T CA -0.372 61.589 62.100 -0.232 0.000 1.012 238 T CB 1.427 69.881 68.868 -0.689 0.000 0.936 238 T HN 0.266 nan 8.240 nan 0.000 0.457 239 V N 3.098 122.973 119.914 -0.065 0.000 2.409 239 V HA 0.403 4.520 4.120 -0.004 0.000 0.291 239 V C -0.076 175.999 176.094 -0.032 0.000 1.020 239 V CA -0.863 61.399 62.300 -0.063 0.000 0.848 239 V CB 1.105 32.926 31.823 -0.004 0.000 0.990 239 V HN 1.021 nan 8.190 nan 0.000 0.430 240 C N 3.805 123.001 119.300 -0.173 0.000 2.411 240 C HA 0.879 5.337 4.460 -0.004 0.000 0.330 240 C C 1.223 176.208 174.990 -0.008 0.000 1.224 240 C CA -0.323 58.630 59.018 -0.109 0.000 1.770 240 C CB 1.043 28.539 27.740 -0.407 0.000 2.297 240 C HN 1.057 nan 8.230 nan 0.000 0.507 241 G N 1.070 109.907 108.800 0.062 0.000 2.695 241 G HA2 0.437 4.394 3.960 -0.004 0.000 0.213 241 G HA3 0.437 4.394 3.960 -0.004 0.000 0.213 241 G C -0.841 174.035 174.900 -0.040 0.000 1.406 241 G CA -0.261 44.862 45.100 0.037 0.000 1.049 241 G HN 0.729 nan 8.290 nan 0.000 0.573 242 D N -0.440 119.811 120.400 -0.248 0.000 2.449 242 D HA 0.303 4.941 4.640 -0.004 0.000 0.236 242 D C 1.325 177.406 176.300 -0.366 0.000 1.149 242 D CA 0.881 54.644 54.000 -0.395 0.000 0.878 242 D CB 1.233 41.677 40.800 -0.594 0.000 1.198 242 D HN 0.383 nan 8.370 nan 0.000 0.446 243 T N -2.843 111.589 114.554 -0.203 0.000 2.964 243 T HA -0.013 4.334 4.350 -0.004 0.000 0.250 243 T C 0.467 175.204 174.700 0.061 0.000 0.982 243 T CA -0.254 61.835 62.100 -0.018 0.000 0.959 243 T CB -0.045 68.886 68.868 0.104 0.000 1.141 243 T HN 0.484 nan 8.240 nan 0.000 0.494 244 H N 2.047 121.113 119.070 -0.007 0.000 2.557 244 H HA -0.166 4.387 4.556 -0.004 0.000 0.319 244 H C 1.542 176.929 175.328 0.099 0.000 1.102 244 H CA 1.062 57.128 56.048 0.029 0.000 1.126 244 H CB -1.846 27.984 29.762 0.114 0.000 1.498 244 H HN 0.960 nan 8.280 nan 0.000 0.411 245 G N 0.720 109.630 108.800 0.184 0.000 2.168 245 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.257 245 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.257 245 G C 0.395 175.498 174.900 0.337 0.000 0.997 245 G CA 0.569 45.802 45.100 0.222 0.000 0.708 245 G HN 0.613 nan 8.290 nan 0.000 0.520 246 Q N -0.566 119.414 119.800 0.300 0.000 3.006 246 Q HA 0.416 4.753 4.340 -0.004 0.000 0.260 246 Q C 1.201 177.359 176.000 0.263 0.000 1.356 246 Q CA -0.767 55.241 55.803 0.340 0.000 1.070 246 Q CB -0.041 28.867 28.738 0.284 0.000 1.507 246 Q HN 0.483 nan 8.270 nan 0.000 0.568 247 F N 0.549 120.560 119.950 0.103 0.000 2.216 247 F HA -0.242 4.282 4.527 -0.005 0.000 0.300 247 F C 0.842 176.470 175.800 -0.288 0.000 1.085 247 F CA 1.581 59.489 58.000 -0.153 0.000 1.326 247 F CB 0.164 38.978 39.000 -0.310 0.000 1.027 247 F HN 0.394 nan 8.300 nan 0.000 0.497 248 Y N 0.388 120.598 120.300 -0.151 0.000 2.314 248 Y HA -0.153 4.395 4.550 -0.003 0.000 0.293 248 Y C 2.359 178.184 175.900 -0.125 0.000 1.129 248 Y CA 1.399 59.385 58.100 -0.191 0.000 1.201 248 Y CB -0.624 37.804 38.460 -0.053 0.000 0.999 248 Y HN 0.061 nan 8.280 nan 0.000 0.541 249 D N -0.175 120.288 120.400 0.105 0.000 2.149 249 D HA -0.130 4.507 4.640 -0.004 0.000 0.201 249 D C 2.157 178.445 176.300 -0.020 0.000 0.972 249 D CA 0.728 54.816 54.000 0.148 0.000 0.835 249 D CB -0.342 40.626 40.800 0.280 0.000 0.966 249 D HN 0.249 nan 8.370 nan 0.000 0.476 250 L N 1.284 122.402 121.223 -0.176 0.000 1.990 250 L HA -0.176 4.162 4.340 -0.004 0.000 0.213 250 L C 2.307 178.778 176.870 -0.666 0.000 1.072 250 L CA 1.501 56.090 54.840 -0.418 0.000 0.755 250 L CB -0.706 41.101 42.059 -0.420 0.000 0.889 250 L HN -0.005 nan 8.230 nan 0.000 0.432 251 L N -0.451 120.403 121.223 -0.614 0.000 2.081 251 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 251 L C 2.386 179.124 176.870 -0.220 0.000 1.080 251 L CA 1.715 56.320 54.840 -0.392 0.000 0.754 251 L CB -0.914 40.894 42.059 -0.419 0.000 0.893 251 L HN 0.464 nan 8.230 nan 0.000 0.433 252 N N 0.768 119.356 118.700 -0.186 0.000 2.166 252 N HA -0.173 4.565 4.740 -0.004 0.000 0.186 252 N C 1.768 177.147 175.510 -0.217 0.000 1.019 252 N CA 1.247 54.232 53.050 -0.109 0.000 0.856 252 N CB -0.124 38.362 38.487 -0.001 0.000 0.993 252 N HN 0.238 nan 8.380 nan 0.000 0.426 253 I N -0.507 119.835 120.570 -0.379 0.000 2.163 253 I HA -0.276 3.891 4.170 -0.004 0.000 0.243 253 I C 1.318 177.301 176.117 -0.223 0.000 1.085 253 I CA 0.955 61.963 61.300 -0.486 0.000 1.347 253 I CB -0.338 37.382 38.000 -0.466 0.000 1.044 253 I HN 0.084 nan 8.210 nan 0.000 0.408 254 F N 1.008 120.869 119.950 -0.149 0.000 2.407 254 F HA -0.095 4.430 4.527 -0.004 0.000 0.299 254 F C 2.441 178.190 175.800 -0.085 0.000 1.097 254 F CA 0.807 58.737 58.000 -0.116 0.000 1.422 254 F CB -0.866 38.045 39.000 -0.148 0.000 1.067 254 F HN 0.151 nan 8.300 nan 0.000 0.539 255 E N 0.039 120.284 120.200 0.076 0.000 2.076 255 E HA -0.092 4.255 4.350 -0.004 0.000 0.190 255 E C 2.298 178.911 176.600 0.023 0.000 0.979 255 E CA 0.725 57.152 56.400 0.045 0.000 0.807 255 E CB -0.262 29.456 29.700 0.029 0.000 0.761 255 E HN 0.343 nan 8.360 nan 0.000 0.454 256 L N 0.642 121.856 121.223 -0.014 0.000 2.109 256 L HA -0.106 4.232 4.340 -0.004 0.000 0.207 256 L C 1.981 178.853 176.870 0.003 0.000 1.086 256 L CA 0.909 55.752 54.840 0.006 0.000 0.760 256 L CB -0.069 41.995 42.059 0.008 0.000 0.910 256 L HN 0.102 nan 8.230 nan 0.000 0.437 257 N N -0.603 118.059 118.700 -0.063 0.000 2.171 257 N HA 0.192 4.929 4.740 -0.004 0.000 0.212 257 N C 0.086 175.596 175.510 -0.000 0.000 1.184 257 N CA 0.660 53.645 53.050 -0.108 0.000 0.888 257 N CB 0.982 39.184 38.487 -0.475 0.000 1.038 257 N HN 0.222 nan 8.380 nan 0.000 0.517 258 G N 0.532 109.363 108.800 0.053 0.000 2.719 258 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.686 258 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.686 258 G C -0.700 174.238 174.900 0.064 0.000 1.201 258 G CA -0.505 44.619 45.100 0.041 0.000 0.768 258 G HN 0.200 nan 8.290 nan 0.000 0.629 259 L N 2.912 124.082 121.223 -0.088 0.000 2.482 259 L HA 0.281 4.618 4.340 -0.004 0.000 0.273 259 L C -1.029 175.629 176.870 -0.354 0.000 1.228 259 L CA -1.229 53.371 54.840 -0.400 0.000 0.827 259 L CB 0.357 42.226 42.059 -0.317 0.000 1.099 259 L HN 0.498 nan 8.230 nan 0.000 0.494 260 P HA 0.138 nan 4.420 nan 0.000 0.274 260 P C -0.908 176.039 177.300 -0.588 0.000 1.231 260 P CA -0.153 62.713 63.100 -0.390 0.000 0.790 260 P CB 1.472 32.827 31.700 -0.575 0.000 0.951 261 S N 0.059 115.369 115.700 -0.650 0.000 2.669 261 S HA 0.190 4.658 4.470 -0.004 0.000 0.266 261 S C 0.707 174.848 174.600 -0.764 0.000 1.149 261 S CA -0.670 56.818 58.200 -1.187 0.000 0.842 261 S CB 0.295 63.119 63.200 -0.626 0.000 1.160 261 S HN 0.207 nan 8.310 nan 0.000 0.487 262 E N 1.130 120.876 120.200 -0.756 0.000 2.209 262 E HA -0.042 4.305 4.350 -0.004 0.000 0.196 262 E C 1.544 177.865 176.600 -0.464 0.000 0.993 262 E CA 1.935 57.826 56.400 -0.849 0.000 0.819 262 E CB -0.427 28.881 29.700 -0.653 0.000 0.745 262 E HN 0.805 nan 8.360 nan 0.000 0.477 263 T N -3.095 111.285 114.554 -0.290 0.000 3.092 263 T HA 0.124 4.471 4.350 -0.004 0.000 0.258 263 T C 0.485 175.097 174.700 -0.146 0.000 1.031 263 T CA -0.419 61.581 62.100 -0.166 0.000 0.925 263 T CB -0.051 68.736 68.868 -0.135 0.000 1.036 263 T HN 0.037 nan 8.240 nan 0.000 0.544 264 N N 2.059 120.663 118.700 -0.159 0.000 2.711 264 N HA 0.240 4.978 4.740 -0.004 0.000 0.263 264 N C -3.212 172.260 175.510 -0.064 0.000 1.667 264 N CA -1.291 51.674 53.050 -0.141 0.000 0.785 264 N CB 1.658 40.071 38.487 -0.124 0.000 1.231 264 N HN 0.146 nan 8.380 nan 0.000 0.503 265 P HA 0.213 nan 4.420 nan 0.000 0.276 265 P C -1.321 175.995 177.300 0.027 0.000 1.244 265 P CA 0.173 63.348 63.100 0.126 0.000 0.801 265 P CB 0.948 32.761 31.700 0.188 0.000 1.006 266 Y N 0.200 120.530 120.300 0.050 0.000 2.545 266 Y HA 0.469 5.016 4.550 -0.004 0.000 0.348 266 Y C -0.013 175.810 175.900 -0.128 0.000 1.002 266 Y CA -0.828 57.223 58.100 -0.082 0.000 1.039 266 Y CB 1.850 40.291 38.460 -0.033 0.000 1.271 266 Y HN 0.104 nan 8.280 nan 0.000 0.467 267 I N 3.184 123.733 120.570 -0.034 0.000 2.466 267 I HA 0.279 4.446 4.170 -0.004 0.000 0.289 267 I C -1.235 174.779 176.117 -0.172 0.000 1.026 267 I CA -1.368 59.927 61.300 -0.009 0.000 1.078 267 I CB 0.959 38.969 38.000 0.017 0.000 1.249 267 I HN 0.419 nan 8.210 nan 0.000 0.429 268 F N 4.378 124.355 119.950 0.045 0.000 2.388 268 F HA 0.332 4.856 4.527 -0.005 0.000 0.358 268 F C 1.131 177.104 175.800 0.290 0.000 1.122 268 F CA -0.524 57.586 58.000 0.184 0.000 1.056 268 F CB 0.878 39.994 39.000 0.194 0.000 1.155 268 F HN 0.380 nan 8.300 nan 0.000 0.461 269 N N 3.177 122.038 118.700 0.269 0.000 3.259 269 N HA 0.343 5.081 4.740 -0.004 0.000 0.308 269 N C 0.304 175.872 175.510 0.096 0.000 1.334 269 N CA 0.667 53.821 53.050 0.173 0.000 1.202 269 N CB -0.325 38.228 38.487 0.111 0.000 1.485 269 N HN 0.873 nan 8.380 nan 0.000 0.549 270 G N 1.050 109.733 108.800 -0.195 0.000 2.829 270 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.628 270 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.628 270 G C -0.530 173.666 174.900 -1.174 0.000 1.412 270 G CA -0.295 44.228 45.100 -0.962 0.000 0.864 270 G HN 0.484 nan 8.290 nan 0.000 0.544 271 D N -1.407 118.199 120.400 -1.322 0.000 2.705 271 D HA -0.155 4.483 4.640 -0.004 0.000 0.240 271 D C 1.107 176.860 176.300 -0.911 0.000 1.137 271 D CA 1.625 55.004 54.000 -1.036 0.000 0.677 271 D CB -1.229 39.060 40.800 -0.852 0.000 1.049 271 D HN 0.637 nan 8.370 nan 0.000 0.427 272 F N -1.011 118.675 119.950 -0.440 0.000 2.234 272 F HA 0.018 4.542 4.527 -0.004 0.000 0.299 272 F C 1.842 177.455 175.800 -0.312 0.000 1.087 272 F CA 0.625 58.418 58.000 -0.344 0.000 1.340 272 F CB -0.562 38.237 39.000 -0.334 0.000 1.031 272 F HN 0.156 nan 8.300 nan 0.000 0.500 273 V N -3.611 116.152 119.914 -0.252 0.000 3.158 273 V HA 0.671 4.788 4.120 -0.004 0.000 0.315 273 V C -0.791 175.342 176.094 0.066 0.000 1.148 273 V CA -1.293 60.899 62.300 -0.180 0.000 1.042 273 V CB 1.759 33.187 31.823 -0.659 0.000 1.101 273 V HN 0.121 nan 8.190 nan 0.000 0.448 274 D N 0.040 120.552 120.400 0.187 0.000 10.696 274 D HA -0.081 4.557 4.640 -0.004 0.000 0.338 274 D C 0.767 177.171 176.300 0.173 0.000 3.143 274 D CA 0.703 54.858 54.000 0.260 0.000 2.699 274 D CB -0.193 40.793 40.800 0.310 0.000 1.231 274 D HN 1.045 nan 8.370 nan 0.000 0.946 275 R N -1.081 119.483 120.500 0.107 0.000 1.373 275 R HA -0.220 4.117 4.340 -0.004 0.000 0.053 275 R C 1.119 177.429 176.300 0.017 0.000 0.951 275 R CA 2.143 58.239 56.100 -0.007 0.000 1.972 275 R CB -1.752 28.419 30.300 -0.216 0.000 0.285 275 R HN 0.633 nan 8.270 nan 0.000 0.723 276 G N 0.105 108.954 108.800 0.082 0.000 2.441 276 G HA2 0.281 4.238 3.960 -0.004 0.000 0.243 276 G HA3 0.281 4.238 3.960 -0.004 0.000 0.243 276 G C 0.420 175.335 174.900 0.024 0.000 1.281 276 G CA 0.176 45.327 45.100 0.086 0.000 0.854 276 G HN 0.264 nan 8.290 nan 0.000 0.560 277 S N 0.691 116.274 115.700 -0.194 0.000 2.634 277 S HA 0.156 4.624 4.470 -0.004 0.000 0.221 277 S C 0.013 174.251 174.600 -0.604 0.000 0.952 277 S CA -0.046 57.954 58.200 -0.332 0.000 0.930 277 S CB -0.142 62.769 63.200 -0.481 0.000 0.780 277 S HN 0.526 nan 8.310 nan 0.000 0.498 278 F N 0.316 120.339 119.950 0.122 0.000 2.881 278 F HA 0.380 4.904 4.527 -0.005 0.000 0.343 278 F C 1.501 177.311 175.800 0.017 0.000 1.233 278 F CA -0.498 57.533 58.000 0.053 0.000 1.262 278 F CB -0.165 38.906 39.000 0.119 0.000 0.980 278 F HN -0.050 nan 8.300 nan 0.000 0.506 279 S N -0.126 115.663 115.700 0.148 0.000 2.383 279 S HA -0.117 4.350 4.470 -0.004 0.000 0.227 279 S C 2.274 176.949 174.600 0.124 0.000 1.026 279 S CA 1.076 59.363 58.200 0.146 0.000 0.981 279 S CB -0.109 63.228 63.200 0.227 0.000 0.818 279 S HN 0.309 nan 8.310 nan 0.000 0.472 280 V N 1.626 121.606 119.914 0.110 0.000 2.407 280 V HA -0.156 3.961 4.120 -0.004 0.000 0.248 280 V C 2.279 178.326 176.094 -0.077 0.000 1.055 280 V CA 1.715 64.076 62.300 0.103 0.000 1.049 280 V CB -0.642 31.216 31.823 0.058 0.000 0.662 280 V HN 0.373 nan 8.190 nan 0.000 0.455 281 E N -0.211 119.771 120.200 -0.364 0.000 2.072 281 E HA -0.135 4.212 4.350 -0.004 0.000 0.191 281 E C 2.157 178.635 176.600 -0.203 0.000 0.985 281 E CA 1.107 56.969 56.400 -0.896 0.000 0.801 281 E CB -0.437 28.416 29.700 -1.411 0.000 0.750 281 E HN 0.384 nan 8.360 nan 0.000 0.452 282 V N 0.715 120.656 119.914 0.044 0.000 2.261 282 V HA -0.232 3.886 4.120 -0.004 0.000 0.246 282 V C 2.177 178.277 176.094 0.010 0.000 1.047 282 V CA 1.597 63.992 62.300 0.158 0.000 1.015 282 V CB -0.344 31.547 31.823 0.115 0.000 0.642 282 V HN 0.239 nan 8.190 nan 0.000 0.446 283 I N -0.674 119.860 120.570 -0.060 0.000 2.252 283 I HA -0.162 4.005 4.170 -0.004 0.000 0.245 283 I C 2.034 178.029 176.117 -0.203 0.000 1.102 283 I CA 1.589 62.734 61.300 -0.257 0.000 1.385 283 I CB -0.229 37.639 38.000 -0.221 0.000 1.064 283 I HN 0.165 nan 8.210 nan 0.000 0.414 284 L N -0.729 120.577 121.223 0.138 0.000 2.156 284 L HA -0.159 4.178 4.340 -0.004 0.000 0.208 284 L C 2.322 179.346 176.870 0.257 0.000 1.095 284 L CA 1.373 56.395 54.840 0.303 0.000 0.770 284 L CB -0.927 41.417 42.059 0.476 0.000 0.914 284 L HN 0.185 nan 8.230 nan 0.000 0.439 285 T N 0.314 115.028 114.554 0.267 0.000 2.708 285 T HA -0.145 4.202 4.350 -0.004 0.000 0.266 285 T C 1.981 176.768 174.700 0.145 0.000 1.037 285 T CA 1.162 63.391 62.100 0.214 0.000 1.146 285 T CB -0.191 68.930 68.868 0.421 0.000 0.865 285 T HN 0.174 nan 8.240 nan 0.000 0.435 286 L N -0.165 121.108 121.223 0.083 0.000 1.994 286 L HA -0.078 4.260 4.340 -0.004 0.000 0.208 286 L C 2.453 179.473 176.870 0.250 0.000 1.071 286 L CA 1.400 56.299 54.840 0.098 0.000 0.745 286 L CB -0.636 41.239 42.059 -0.305 0.000 0.892 286 L HN 0.201 nan 8.230 nan 0.000 0.431 287 F N 0.455 120.471 119.950 0.110 0.000 2.134 287 F HA -0.107 4.418 4.527 -0.004 0.000 0.299 287 F C 2.525 178.345 175.800 0.033 0.000 1.097 287 F CA 0.992 59.052 58.000 0.100 0.000 1.264 287 F CB -1.717 37.351 39.000 0.113 0.000 1.001 287 F HN 0.025 nan 8.300 nan 0.000 0.479 288 G N -0.781 108.130 108.800 0.185 0.000 2.446 288 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.217 288 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.217 288 G C 1.598 176.394 174.900 -0.173 0.000 1.168 288 G CA 0.595 45.686 45.100 -0.014 0.000 0.771 288 G HN 0.263 nan 8.290 nan 0.000 0.551 289 F N 0.742 120.555 119.950 -0.229 0.000 2.325 289 F HA 0.175 4.699 4.527 -0.005 0.000 0.299 289 F C 2.523 178.123 175.800 -0.332 0.000 1.090 289 F CA 0.807 58.477 58.000 -0.550 0.000 1.392 289 F CB 0.060 38.259 39.000 -1.335 0.000 1.053 289 F HN -0.030 nan 8.300 nan 0.000 0.521 290 K N 0.796 121.302 120.400 0.177 0.000 2.057 290 K HA -0.104 4.213 4.320 -0.004 0.000 0.207 290 K C 2.039 178.717 176.600 0.130 0.000 1.049 290 K CA 1.281 57.764 56.287 0.327 0.000 0.931 290 K CB -0.694 32.037 32.500 0.384 0.000 0.714 290 K HN 0.294 nan 8.250 nan 0.000 0.440 291 L N 0.272 121.512 121.223 0.029 0.000 2.156 291 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 291 L C 2.355 179.154 176.870 -0.118 0.000 1.095 291 L CA 0.311 55.117 54.840 -0.056 0.000 0.770 291 L CB -0.291 41.704 42.059 -0.105 0.000 0.914 291 L HN 0.096 nan 8.230 nan 0.000 0.439 292 L N -1.043 120.060 121.223 -0.199 0.000 2.068 292 L HA -0.092 4.245 4.340 -0.004 0.000 0.204 292 L C 0.302 176.892 176.870 -0.466 0.000 1.076 292 L CA 1.703 56.279 54.840 -0.440 0.000 0.753 292 L CB -0.114 41.526 42.059 -0.699 0.000 0.910 292 L HN 0.103 nan 8.230 nan 0.000 0.439 293 Y N 0.050 120.402 120.300 0.086 0.000 2.495 293 Y HA 0.384 4.931 4.550 -0.004 0.000 0.362 293 Y C -1.716 174.289 175.900 0.175 0.000 0.956 293 Y CA -2.842 55.346 58.100 0.147 0.000 1.127 293 Y CB -0.243 38.317 38.460 0.166 0.000 1.173 293 Y HN 0.139 nan 8.280 nan 0.000 0.639 294 P HA -0.115 nan 4.420 nan 0.000 0.222 294 P C 0.341 177.695 177.300 0.091 0.000 1.147 294 P CA 1.504 64.687 63.100 0.138 0.000 0.790 294 P CB 0.596 32.343 31.700 0.078 0.000 0.780 295 D N -1.898 118.572 120.400 0.116 0.000 2.369 295 D HA 0.026 4.664 4.640 -0.004 0.000 0.211 295 D C 0.583 176.673 176.300 -0.349 0.000 1.077 295 D CA 0.464 54.429 54.000 -0.057 0.000 0.842 295 D CB -0.040 40.713 40.800 -0.079 0.000 0.947 295 D HN 0.397 nan 8.370 nan 0.000 0.509 296 H N -1.400 117.676 119.070 0.010 0.000 3.230 296 H HA 0.252 4.806 4.556 -0.004 0.000 0.259 296 H C -0.949 174.366 175.328 -0.021 0.000 1.195 296 H CA -0.249 55.806 56.048 0.011 0.000 1.112 296 H CB 0.596 30.397 29.762 0.066 0.000 1.638 296 H HN -0.102 nan 8.280 nan 0.000 0.624 297 F N 1.658 121.447 119.950 -0.268 0.000 2.659 297 F HA 0.364 4.889 4.527 -0.005 0.000 0.342 297 F C -1.058 174.617 175.800 -0.208 0.000 1.168 297 F CA -0.707 57.254 58.000 -0.065 0.000 1.003 297 F CB 0.626 39.733 39.000 0.178 0.000 1.267 297 F HN 0.066 nan 8.300 nan 0.000 0.463 298 H N 5.448 124.463 119.070 -0.093 0.000 2.469 298 H HA 0.687 5.240 4.556 -0.004 0.000 0.342 298 H C -0.962 174.376 175.328 0.017 0.000 1.115 298 H CA -0.731 55.332 56.048 0.025 0.000 1.204 298 H CB 1.860 31.640 29.762 0.031 0.000 1.492 298 H HN 0.461 nan 8.280 nan 0.000 0.499 299 L N 4.306 125.682 121.223 0.255 0.000 2.356 299 L HA 0.448 4.786 4.340 -0.004 0.000 0.277 299 L C -0.923 176.172 176.870 0.376 0.000 0.996 299 L CA -0.574 54.459 54.840 0.321 0.000 0.822 299 L CB 1.495 43.709 42.059 0.259 0.000 1.256 299 L HN 0.363 nan 8.230 nan 0.000 0.413 300 L N 2.844 124.311 121.223 0.406 0.000 2.334 300 L HA 0.575 4.912 4.340 -0.004 0.000 0.276 300 L C 0.159 177.138 176.870 0.181 0.000 1.014 300 L CA -0.709 54.282 54.840 0.253 0.000 0.815 300 L CB 2.009 44.164 42.059 0.160 0.000 1.268 300 L HN 0.582 nan 8.230 nan 0.000 0.428 301 R N 0.602 121.156 120.500 0.090 0.000 2.590 301 R HA 0.399 4.737 4.340 -0.004 0.000 0.274 301 R C 0.038 176.171 176.300 -0.278 0.000 1.061 301 R CA 0.090 56.147 56.100 -0.072 0.000 1.081 301 R CB 0.906 31.205 30.300 -0.002 0.000 0.984 301 R HN 0.858 nan 8.270 nan 0.000 0.448 302 G N 1.185 109.634 108.800 -0.585 0.000 2.552 302 G HA2 0.037 3.995 3.960 -0.004 0.000 0.324 302 G HA3 0.037 3.995 3.960 -0.004 0.000 0.324 302 G C 0.374 174.888 174.900 -0.644 0.000 1.217 302 G CA -0.709 43.843 45.100 -0.914 0.000 0.989 302 G HN 0.824 nan 8.290 nan 0.000 0.490 303 N N -0.931 117.343 118.700 -0.709 0.000 2.520 303 N HA -0.120 4.618 4.740 -0.004 0.000 0.185 303 N C 0.880 176.135 175.510 -0.426 0.000 1.068 303 N CA 0.921 53.604 53.050 -0.612 0.000 0.911 303 N CB -0.156 37.538 38.487 -1.322 0.000 0.961 303 N HN 0.588 nan 8.380 nan 0.000 0.446 304 H N -0.078 118.773 119.070 -0.364 0.000 2.551 304 H HA 0.187 4.741 4.556 -0.004 0.000 0.271 304 H C -0.029 175.167 175.328 -0.220 0.000 0.984 304 H CA 0.061 56.012 56.048 -0.162 0.000 1.164 304 H CB 0.609 30.318 29.762 -0.088 0.000 1.437 304 H HN 0.245 nan 8.280 nan 0.000 0.550 305 E N 1.346 121.358 120.200 -0.313 0.000 2.368 305 E HA 0.060 4.408 4.350 -0.004 0.000 0.283 305 E C 0.071 176.696 176.600 0.042 0.000 1.476 305 E CA -0.225 55.917 56.400 -0.430 0.000 1.786 305 E CB 0.226 29.455 29.700 -0.785 0.000 1.518 305 E HN 0.356 nan 8.360 nan 0.000 0.456 306 T N -4.026 110.633 114.554 0.176 0.000 2.864 306 T HA 0.294 4.642 4.350 -0.004 0.000 0.299 306 T C 0.375 175.275 174.700 0.333 0.000 1.166 306 T CA -0.895 61.356 62.100 0.251 0.000 1.007 306 T CB 1.671 70.649 68.868 0.183 0.000 1.219 306 T HN -0.264 nan 8.240 nan 0.000 0.506 307 D N 0.735 121.319 120.400 0.308 0.000 2.097 307 D HA -0.046 4.591 4.640 -0.004 0.000 0.197 307 D C 1.774 178.244 176.300 0.284 0.000 0.984 307 D CA 1.111 55.319 54.000 0.346 0.000 0.826 307 D CB -0.257 40.702 40.800 0.264 0.000 0.973 307 D HN 0.500 nan 8.370 nan 0.000 0.460 308 N N 0.035 118.870 118.700 0.225 0.000 2.223 308 N HA -0.082 4.656 4.740 -0.004 0.000 0.185 308 N C 1.706 177.349 175.510 0.221 0.000 1.016 308 N CA 0.730 53.892 53.050 0.188 0.000 0.863 308 N CB -0.104 38.480 38.487 0.163 0.000 0.983 308 N HN 0.220 nan 8.380 nan 0.000 0.429 309 M N -0.041 119.719 119.600 0.266 0.000 2.248 309 M HA 0.035 4.512 4.480 -0.004 0.000 0.265 309 M C 1.392 177.942 176.300 0.417 0.000 1.079 309 M CA 0.845 56.353 55.300 0.347 0.000 1.150 309 M CB -0.995 31.620 32.600 0.025 0.000 1.366 309 M HN 0.188 nan 8.290 nan 0.000 0.433 310 N N 0.303 119.238 118.700 0.392 0.000 2.309 310 N HA -0.196 4.542 4.740 -0.004 0.000 0.182 310 N C 1.785 177.420 175.510 0.209 0.000 1.018 310 N CA 0.661 53.968 53.050 0.428 0.000 0.876 310 N CB -0.057 38.815 38.487 0.643 0.000 0.972 310 N HN 0.454 nan 8.380 nan 0.000 0.434 311 Q N 1.158 121.040 119.800 0.136 0.000 2.230 311 Q HA -0.082 4.255 4.340 -0.004 0.000 0.202 311 Q C 1.877 177.852 176.000 -0.041 0.000 0.963 311 Q CA 0.971 56.776 55.803 0.004 0.000 0.866 311 Q CB 0.180 28.937 28.738 0.031 0.000 0.931 311 Q HN 0.596 nan 8.270 nan 0.000 0.452 312 I N -4.411 116.115 120.570 -0.073 0.000 4.032 312 I HA 0.089 4.256 4.170 -0.004 0.000 0.313 312 I C 0.483 176.416 176.117 -0.307 0.000 1.272 312 I CA -0.097 61.044 61.300 -0.266 0.000 1.307 312 I CB 0.142 37.856 38.000 -0.477 0.000 1.155 312 I HN -0.073 nan 8.210 nan 0.000 0.431 313 Y N 2.474 122.872 120.300 0.163 0.000 2.493 313 Y HA 0.532 5.079 4.550 -0.005 0.000 0.275 313 Y C 1.744 177.739 175.900 0.159 0.000 1.183 313 Y CA 0.275 58.478 58.100 0.173 0.000 1.258 313 Y CB 0.673 39.300 38.460 0.277 0.000 1.108 313 Y HN 0.445 nan 8.280 nan 0.000 0.521 314 G N -1.076 107.862 108.800 0.231 0.000 2.481 314 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.200 314 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.200 314 G C 0.999 176.021 174.900 0.203 0.000 1.012 314 G CA 0.146 45.369 45.100 0.204 0.000 0.676 314 G HN 0.253 nan 8.290 nan 0.000 0.488 315 F N 2.067 122.076 119.950 0.098 0.000 2.102 315 F HA 0.152 4.676 4.527 -0.005 0.000 0.298 315 F C 2.310 178.074 175.800 -0.061 0.000 1.105 315 F CA 2.451 60.482 58.000 0.051 0.000 1.239 315 F CB -0.208 38.894 39.000 0.170 0.000 0.991 315 F HN 0.379 nan 8.300 nan 0.000 0.474 316 E N -0.324 119.730 120.200 -0.244 0.000 2.038 316 E HA -0.187 4.160 4.350 -0.004 0.000 0.195 316 E C 2.484 178.819 176.600 -0.442 0.000 1.000 316 E CA 1.322 57.292 56.400 -0.716 0.000 0.803 316 E CB -0.813 28.398 29.700 -0.815 0.000 0.750 316 E HN 0.490 nan 8.360 nan 0.000 0.448 317 G N 0.679 109.346 108.800 -0.222 0.000 2.442 317 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.219 317 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.219 317 G C 1.424 176.210 174.900 -0.190 0.000 1.141 317 G CA 0.939 45.971 45.100 -0.113 0.000 0.763 317 G HN 0.395 nan 8.290 nan 0.000 0.554 318 E N -0.185 119.803 120.200 -0.354 0.000 2.072 318 E HA -0.071 4.276 4.350 -0.004 0.000 0.190 318 E C 2.611 178.869 176.600 -0.570 0.000 0.982 318 E CA 0.871 56.776 56.400 -0.824 0.000 0.803 318 E CB -0.007 29.301 29.700 -0.654 0.000 0.755 318 E HN 0.265 nan 8.360 nan 0.000 0.453 319 V N 1.255 120.875 119.914 -0.489 0.000 2.379 319 V HA -0.204 3.913 4.120 -0.004 0.000 0.245 319 V C 2.174 178.209 176.094 -0.099 0.000 1.044 319 V CA 1.784 63.916 62.300 -0.279 0.000 1.036 319 V CB -0.356 31.246 31.823 -0.368 0.000 0.664 319 V HN 0.195 nan 8.190 nan 0.000 0.453 320 K N 0.303 120.615 120.400 -0.147 0.000 2.147 320 K HA -0.081 4.236 4.320 -0.004 0.000 0.205 320 K C 2.218 178.781 176.600 -0.062 0.000 1.049 320 K CA 1.370 57.619 56.287 -0.063 0.000 0.936 320 K CB -0.308 32.145 32.500 -0.078 0.000 0.722 320 K HN 0.490 nan 8.250 nan 0.000 0.446 321 A N 1.353 124.097 122.820 -0.127 0.000 1.930 321 A HA -0.104 4.214 4.320 -0.004 0.000 0.215 321 A C 1.737 179.236 177.584 -0.142 0.000 1.176 321 A CA 1.221 53.202 52.037 -0.094 0.000 0.632 321 A CB -0.027 18.944 19.000 -0.047 0.000 0.819 321 A HN 0.130 nan 8.150 nan 0.000 0.445 322 K N -2.595 117.656 120.400 -0.247 0.000 2.284 322 K HA 0.175 4.492 4.320 -0.004 0.000 0.198 322 K C 0.354 176.626 176.600 -0.547 0.000 1.048 322 K CA 0.631 56.681 56.287 -0.395 0.000 0.987 322 K CB 0.098 32.308 32.500 -0.484 0.000 0.800 322 K HN 0.549 nan 8.250 nan 0.000 0.486 323 Y N -0.220 120.070 120.300 -0.017 0.000 2.794 323 Y HA 0.180 4.728 4.550 -0.004 0.000 0.215 323 Y C 0.683 176.588 175.900 0.009 0.000 2.025 323 Y CA -0.589 57.522 58.100 0.018 0.000 1.160 323 Y CB 0.257 38.761 38.460 0.074 0.000 1.306 323 Y HN -0.158 nan 8.280 nan 0.000 0.472 324 T N -2.450 112.239 114.554 0.227 0.000 2.812 324 T HA 0.640 4.987 4.350 -0.004 0.000 0.294 324 T C 0.622 175.398 174.700 0.128 0.000 1.159 324 T CA -0.299 61.875 62.100 0.123 0.000 1.008 324 T CB 1.423 70.351 68.868 0.101 0.000 1.289 324 T HN 0.553 nan 8.240 nan 0.000 0.514 325 A N 0.072 122.950 122.820 0.096 0.000 1.972 325 A HA -0.078 4.239 4.320 -0.004 0.000 0.219 325 A C 2.261 179.941 177.584 0.161 0.000 1.169 325 A CA 2.184 54.294 52.037 0.122 0.000 0.635 325 A CB -1.155 17.898 19.000 0.087 0.000 0.810 325 A HN 0.824 nan 8.150 nan 0.000 0.446 326 Q N -1.198 118.669 119.800 0.111 0.000 2.167 326 Q HA -0.095 4.242 4.340 -0.004 0.000 0.202 326 Q C 1.902 177.958 176.000 0.092 0.000 0.970 326 Q CA 1.886 57.742 55.803 0.089 0.000 0.855 326 Q CB -0.388 28.382 28.738 0.054 0.000 0.911 326 Q HN 0.559 nan 8.270 nan 0.000 0.438 327 M N -0.943 118.724 119.600 0.113 0.000 2.108 327 M HA -0.165 4.312 4.480 -0.004 0.000 0.261 327 M C 1.625 178.043 176.300 0.197 0.000 1.066 327 M CA 1.525 56.881 55.300 0.094 0.000 1.107 327 M CB -0.615 32.041 32.600 0.094 0.000 1.356 327 M HN 0.414 nan 8.290 nan 0.000 0.406 328 Y N 0.967 121.358 120.300 0.150 0.000 2.165 328 Y HA -0.247 4.301 4.550 -0.004 0.000 0.286 328 Y C 2.007 177.987 175.900 0.133 0.000 1.155 328 Y CA 2.095 60.283 58.100 0.145 0.000 1.164 328 Y CB -0.385 38.084 38.460 0.015 0.000 0.978 328 Y HN 0.293 nan 8.280 nan 0.000 0.513 329 E N 0.011 120.159 120.200 -0.086 0.000 2.077 329 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 329 E C 2.232 178.735 176.600 -0.161 0.000 0.989 329 E CA 1.232 57.538 56.400 -0.155 0.000 0.800 329 E CB -0.781 28.916 29.700 -0.004 0.000 0.746 329 E HN 0.485 nan 8.360 nan 0.000 0.452 330 L N 0.137 121.296 121.223 -0.106 0.000 2.046 330 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 330 L C 2.163 178.899 176.870 -0.224 0.000 1.077 330 L CA 1.465 56.214 54.840 -0.151 0.000 0.747 330 L CB -0.758 41.202 42.059 -0.164 0.000 0.896 330 L HN -0.057 nan 8.230 nan 0.000 0.432 331 F N -0.601 119.194 119.950 -0.258 0.000 2.126 331 F HA -0.249 4.276 4.527 -0.004 0.000 0.299 331 F C 2.975 178.336 175.800 -0.731 0.000 1.096 331 F CA 1.839 59.594 58.000 -0.408 0.000 1.255 331 F CB -1.036 37.814 39.000 -0.249 0.000 0.997 331 F HN 0.226 nan 8.300 nan 0.000 0.479 332 S N -0.164 115.296 115.700 -0.401 0.000 2.356 332 S HA -0.218 4.249 4.470 -0.004 0.000 0.223 332 S C 1.957 176.501 174.600 -0.093 0.000 1.032 332 S CA 1.735 59.766 58.200 -0.281 0.000 1.005 332 S CB -0.343 62.667 63.200 -0.317 0.000 0.867 332 S HN 0.491 nan 8.310 nan 0.000 0.449 333 E N -0.038 120.104 120.200 -0.097 0.000 2.204 333 E HA -0.072 4.275 4.350 -0.004 0.000 0.195 333 E C 2.048 178.694 176.600 0.077 0.000 0.990 333 E CA 1.160 57.554 56.400 -0.011 0.000 0.821 333 E CB -0.088 29.609 29.700 -0.004 0.000 0.750 333 E HN 0.388 nan 8.360 nan 0.000 0.477 334 V N 0.647 120.582 119.914 0.034 0.000 2.407 334 V HA -0.193 3.924 4.120 -0.004 0.000 0.245 334 V C 1.831 178.130 176.094 0.342 0.000 1.041 334 V CA 1.246 63.615 62.300 0.116 0.000 1.040 334 V CB -0.427 31.356 31.823 -0.066 0.000 0.671 334 V HN 0.206 nan 8.190 nan 0.000 0.455 335 F N 1.086 121.197 119.950 0.268 0.000 2.154 335 F HA -0.167 4.358 4.527 -0.004 0.000 0.301 335 F C 2.459 178.346 175.800 0.144 0.000 1.087 335 F CA 1.156 59.318 58.000 0.270 0.000 1.274 335 F CB -1.116 38.032 39.000 0.247 0.000 1.009 335 F HN 0.316 nan 8.300 nan 0.000 0.485 336 E N -1.798 118.528 120.200 0.210 0.000 2.209 336 E HA -0.251 4.096 4.350 -0.004 0.000 0.196 336 E C 1.752 178.227 176.600 -0.208 0.000 0.993 336 E CA 1.316 57.674 56.400 -0.070 0.000 0.819 336 E CB -0.411 29.135 29.700 -0.257 0.000 0.745 336 E HN 0.533 nan 8.360 nan 0.000 0.477 337 W N 0.759 122.139 121.300 0.133 0.000 3.290 337 W HA 0.190 4.848 4.660 -0.004 0.000 0.287 337 W C 0.135 176.728 176.519 0.124 0.000 1.288 337 W CA -0.712 56.692 57.345 0.097 0.000 1.725 337 W CB 0.299 29.788 29.460 0.048 0.000 1.103 337 W HN -0.099 nan 8.180 nan 0.000 0.670 338 L N 3.075 124.512 121.223 0.356 0.000 2.499 338 L HA 0.060 4.397 4.340 -0.004 0.000 0.273 338 L C -1.667 175.348 176.870 0.243 0.000 1.195 338 L CA -1.687 53.342 54.840 0.315 0.000 0.882 338 L CB -0.012 42.242 42.059 0.325 0.000 1.133 338 L HN -0.394 nan 8.230 nan 0.000 0.483 339 P HA 0.008 nan 4.420 nan 0.000 0.271 339 P C 0.411 177.796 177.300 0.143 0.000 1.233 339 P CA -0.086 63.121 63.100 0.179 0.000 0.789 339 P CB 0.614 32.415 31.700 0.169 0.000 0.951 340 L N -0.482 120.811 121.223 0.116 0.000 2.556 340 L HA 0.405 4.743 4.340 -0.004 0.000 0.226 340 L C 0.962 177.880 176.870 0.079 0.000 1.089 340 L CA 0.400 55.294 54.840 0.090 0.000 0.864 340 L CB -0.020 42.093 42.059 0.091 0.000 1.067 340 L HN 0.416 nan 8.230 nan 0.000 0.477 341 A N -0.230 122.641 122.820 0.084 0.000 2.586 341 A HA 0.645 4.963 4.320 -0.004 0.000 0.290 341 A C -1.603 176.012 177.584 0.051 0.000 1.086 341 A CA -0.377 51.699 52.037 0.065 0.000 0.665 341 A CB 1.823 20.869 19.000 0.077 0.000 1.279 341 A HN 0.014 nan 8.150 nan 0.000 0.423 342 Q N -0.334 119.479 119.800 0.021 0.000 2.315 342 Q HA 0.566 4.904 4.340 -0.004 0.000 0.273 342 Q C -1.813 174.166 176.000 -0.035 0.000 1.053 342 Q CA -0.474 55.316 55.803 -0.021 0.000 0.817 342 Q CB 2.307 31.006 28.738 -0.065 0.000 1.326 342 Q HN 1.149 nan 8.270 nan 0.000 0.423 343 C N 5.651 124.924 119.300 -0.044 0.000 2.345 343 C HA 0.662 5.119 4.460 -0.004 0.000 0.323 343 C C -0.957 173.991 174.990 -0.070 0.000 1.276 343 C CA -0.562 58.429 59.018 -0.045 0.000 1.543 343 C CB 0.134 27.865 27.740 -0.014 0.000 2.211 343 C HN 0.742 nan 8.230 nan 0.000 0.493 344 I N 7.014 127.533 120.570 -0.084 0.000 2.312 344 I HA 0.356 4.524 4.170 -0.004 0.000 0.290 344 I C 0.590 176.671 176.117 -0.061 0.000 1.008 344 I CA 0.145 61.396 61.300 -0.081 0.000 1.226 344 I CB 0.472 38.419 38.000 -0.089 0.000 1.371 344 I HN 0.794 nan 8.210 nan 0.000 0.468 345 N N 4.761 123.434 118.700 -0.046 0.000 2.714 345 N HA -0.201 4.536 4.740 -0.004 0.000 0.250 345 N C 1.168 176.662 175.510 -0.027 0.000 1.117 345 N CA 1.288 54.320 53.050 -0.030 0.000 0.719 345 N CB -1.319 37.155 38.487 -0.022 0.000 1.081 345 N HN 1.079 nan 8.380 nan 0.000 0.557 346 G N -1.372 107.410 108.800 -0.031 0.000 2.212 346 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.267 346 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.267 346 G C 0.991 175.874 174.900 -0.029 0.000 1.002 346 G CA 1.234 46.318 45.100 -0.027 0.000 0.729 346 G HN 0.464 nan 8.290 nan 0.000 0.517 347 K N -1.484 118.892 120.400 -0.041 0.000 2.504 347 K HA 0.329 4.646 4.320 -0.004 0.000 0.203 347 K C 0.528 177.061 176.600 -0.111 0.000 1.350 347 K CA 0.541 56.802 56.287 -0.042 0.000 0.953 347 K CB 1.196 33.690 32.500 -0.010 0.000 1.243 347 K HN 0.334 nan 8.250 nan 0.000 0.534 348 V N 2.911 122.718 119.914 -0.178 0.000 2.444 348 V HA 0.357 4.475 4.120 -0.004 0.000 0.294 348 V C -0.921 175.052 176.094 -0.202 0.000 1.022 348 V CA -1.023 61.062 62.300 -0.359 0.000 0.850 348 V CB 1.864 33.391 31.823 -0.492 0.000 0.992 348 V HN 0.017 nan 8.190 nan 0.000 0.426 349 L N 6.748 127.882 121.223 -0.148 0.000 2.307 349 L HA 0.704 5.041 4.340 -0.004 0.000 0.284 349 L C -0.660 176.179 176.870 -0.050 0.000 1.023 349 L CA 0.086 54.905 54.840 -0.036 0.000 0.810 349 L CB 1.295 43.408 42.059 0.089 0.000 1.231 349 L HN 0.556 nan 8.230 nan 0.000 0.423 350 I N 7.030 127.580 120.570 -0.032 0.000 2.465 350 I HA 0.564 4.731 4.170 -0.004 0.000 0.291 350 I C -0.281 175.832 176.117 -0.006 0.000 1.014 350 I CA -0.475 60.812 61.300 -0.023 0.000 1.093 350 I CB 1.715 39.700 38.000 -0.024 0.000 1.267 350 I HN 0.649 nan 8.210 nan 0.000 0.431 351 M N 4.060 123.649 119.600 -0.017 0.000 2.644 351 M HA 0.382 4.859 4.480 -0.004 0.000 0.273 351 M C -0.193 176.086 176.300 -0.034 0.000 1.253 351 M CA -0.530 54.757 55.300 -0.021 0.000 0.852 351 M CB 1.614 34.174 32.600 -0.067 0.000 1.708 351 M HN 0.624 nan 8.290 nan 0.000 0.471 352 H N 1.564 120.567 119.070 -0.111 0.000 2.299 352 H HA 0.238 4.792 4.556 -0.004 0.000 0.302 352 H C 1.393 176.617 175.328 -0.173 0.000 1.078 352 H CA 3.328 59.289 56.048 -0.146 0.000 1.323 352 H CB 0.036 29.659 29.762 -0.232 0.000 1.381 352 H HN 0.859 nan 8.280 nan 0.000 0.498 353 G N -1.665 106.932 108.800 -0.338 0.000 2.695 353 G HA2 0.442 4.399 3.960 -0.004 0.000 0.219 353 G HA3 0.442 4.399 3.960 -0.004 0.000 0.219 353 G C 0.532 175.329 174.900 -0.173 0.000 1.295 353 G CA 0.440 45.281 45.100 -0.431 0.000 0.882 353 G HN 0.808 nan 8.290 nan 0.000 0.570 354 G N -1.358 107.309 108.800 -0.221 0.000 2.435 354 G HA2 0.381 4.339 3.960 -0.004 0.000 0.228 354 G HA3 0.381 4.339 3.960 -0.004 0.000 0.228 354 G C -0.877 173.548 174.900 -0.792 0.000 1.198 354 G CA -0.534 44.396 45.100 -0.283 0.000 0.948 354 G HN 0.348 nan 8.290 nan 0.000 0.487 355 L N -0.513 119.920 121.223 -1.318 0.000 2.770 355 L HA 0.682 5.019 4.340 -0.004 0.000 0.229 355 L C -0.276 175.805 176.870 -1.315 0.000 1.173 355 L CA -0.700 53.149 54.840 -1.650 0.000 0.871 355 L CB 0.433 41.594 42.059 -1.496 0.000 1.682 355 L HN 0.366 nan 8.230 nan 0.000 0.523 356 F N -1.452 118.219 119.950 -0.465 0.000 2.458 356 F HA 0.270 4.795 4.527 -0.004 0.000 0.330 356 F C 1.230 176.978 175.800 -0.086 0.000 1.082 356 F CA -0.466 57.415 58.000 -0.199 0.000 0.995 356 F CB 1.515 40.437 39.000 -0.130 0.000 1.170 356 F HN 0.248 nan 8.300 nan 0.000 0.478 357 S N -0.254 115.539 115.700 0.155 0.000 2.515 357 S HA 0.005 4.472 4.470 -0.004 0.000 0.231 357 S C 0.143 174.813 174.600 0.115 0.000 0.987 357 S CA 0.550 58.822 58.200 0.121 0.000 0.936 357 S CB -0.381 62.881 63.200 0.104 0.000 0.766 357 S HN 0.526 nan 8.310 nan 0.000 0.528 358 E N 1.001 121.283 120.200 0.136 0.000 2.343 358 E HA 0.278 4.626 4.350 -0.004 0.000 0.270 358 E C -1.423 175.244 176.600 0.111 0.000 0.895 358 E CA -0.770 55.690 56.400 0.099 0.000 0.767 358 E CB 1.209 30.948 29.700 0.065 0.000 1.248 358 E HN 0.098 nan 8.360 nan 0.000 0.440 359 D N -0.137 120.314 120.400 0.086 0.000 2.344 359 D HA 0.294 4.931 4.640 -0.004 0.000 0.244 359 D C 0.994 177.327 176.300 0.054 0.000 1.134 359 D CA 0.517 54.571 54.000 0.090 0.000 0.930 359 D CB 1.197 42.039 40.800 0.070 0.000 1.175 359 D HN 0.770 nan 8.370 nan 0.000 0.437 360 G N -0.118 108.716 108.800 0.056 0.000 2.144 360 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.218 360 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.218 360 G C 0.060 174.939 174.900 -0.036 0.000 0.988 360 G CA -0.183 44.920 45.100 0.006 0.000 0.659 360 G HN 0.442 nan 8.290 nan 0.000 0.522 361 V N 2.027 121.917 119.914 -0.039 0.000 2.498 361 V HA 0.694 4.811 4.120 -0.004 0.000 0.279 361 V C 1.017 177.072 176.094 -0.067 0.000 1.048 361 V CA 0.572 62.762 62.300 -0.183 0.000 0.967 361 V CB 1.275 32.678 31.823 -0.699 0.000 0.988 361 V HN 0.784 nan 8.190 nan 0.000 0.473 362 T N 1.988 116.480 114.554 -0.104 0.000 2.940 362 T HA 0.573 4.920 4.350 -0.004 0.000 0.288 362 T C 1.034 175.717 174.700 -0.029 0.000 1.045 362 T CA -0.812 61.232 62.100 -0.093 0.000 1.018 362 T CB 1.313 70.120 68.868 -0.101 0.000 1.151 362 T HN 0.230 nan 8.240 nan 0.000 0.529 363 L N 0.185 121.392 121.223 -0.027 0.000 2.043 363 L HA -0.103 4.235 4.340 -0.004 0.000 0.212 363 L C 2.559 179.434 176.870 0.009 0.000 1.075 363 L CA 2.147 57.001 54.840 0.024 0.000 0.752 363 L CB -0.763 41.295 42.059 -0.001 0.000 0.891 363 L HN 0.877 nan 8.230 nan 0.000 0.432 364 D N -0.004 120.385 120.400 -0.017 0.000 2.116 364 D HA -0.246 4.391 4.640 -0.004 0.000 0.193 364 D C 1.739 178.032 176.300 -0.013 0.000 0.998 364 D CA 1.645 55.636 54.000 -0.014 0.000 0.836 364 D CB 0.106 40.892 40.800 -0.023 0.000 0.951 364 D HN 0.267 nan 8.370 nan 0.000 0.449 365 D N -0.165 120.215 120.400 -0.033 0.000 2.104 365 D HA -0.143 4.494 4.640 -0.004 0.000 0.194 365 D C 2.312 178.598 176.300 -0.022 0.000 0.994 365 D CA 0.745 54.717 54.000 -0.046 0.000 0.830 365 D CB -0.278 40.459 40.800 -0.105 0.000 0.959 365 D HN 0.410 nan 8.370 nan 0.000 0.452 366 I N 0.834 121.403 120.570 -0.001 0.000 2.179 366 I HA -0.242 3.926 4.170 -0.004 0.000 0.242 366 I C 2.579 178.730 176.117 0.056 0.000 1.088 366 I CA 0.987 62.316 61.300 0.049 0.000 1.357 366 I CB -0.169 37.899 38.000 0.113 0.000 1.051 366 I HN -0.094 nan 8.210 nan 0.000 0.409 367 R N 0.946 121.474 120.500 0.047 0.000 2.105 367 R HA -0.176 4.161 4.340 -0.004 0.000 0.239 367 R C 1.928 178.257 176.300 0.049 0.000 1.135 367 R CA 1.293 57.423 56.100 0.049 0.000 0.967 367 R CB -0.242 30.079 30.300 0.036 0.000 0.861 367 R HN 0.363 nan 8.270 nan 0.000 0.442 368 K N 0.153 120.574 120.400 0.035 0.000 2.444 368 K HA 0.097 4.415 4.320 -0.004 0.000 0.193 368 K C 0.158 176.781 176.600 0.038 0.000 1.024 368 K CA -0.032 56.276 56.287 0.034 0.000 1.077 368 K CB 0.322 32.833 32.500 0.018 0.000 0.833 368 K HN 0.012 nan 8.250 nan 0.000 0.517 369 I N 2.779 123.374 120.570 0.043 0.000 2.668 369 I HA -0.075 4.092 4.170 -0.004 0.000 0.285 369 I C 0.305 176.451 176.117 0.048 0.000 1.168 369 I CA 0.635 61.961 61.300 0.043 0.000 1.424 369 I CB 0.103 38.136 38.000 0.056 0.000 1.377 369 I HN 0.127 nan 8.210 nan 0.000 0.560 370 E N 6.606 126.825 120.200 0.031 0.000 1.865 370 E HA 0.070 4.417 4.350 -0.004 0.000 0.269 370 E C 1.030 177.614 176.600 -0.026 0.000 1.177 370 E CA -0.176 56.234 56.400 0.017 0.000 0.932 370 E CB 0.358 30.065 29.700 0.012 0.000 1.066 370 E HN 0.458 nan 8.360 nan 0.000 0.405 371 R N 2.312 122.786 120.500 -0.044 0.000 2.280 371 R HA -0.001 4.337 4.340 -0.004 0.000 0.195 371 R C 0.267 176.436 176.300 -0.219 0.000 0.935 371 R CA -0.009 56.049 56.100 -0.071 0.000 1.033 371 R CB -0.046 30.255 30.300 0.001 0.000 0.964 371 R HN 0.184 nan 8.270 nan 0.000 0.489 372 N N 2.829 121.263 118.700 -0.443 0.000 2.895 372 N HA 0.010 4.747 4.740 -0.004 0.000 0.277 372 N C -0.823 174.449 175.510 -0.396 0.000 1.185 372 N CA -0.264 52.319 53.050 -0.778 0.000 1.106 372 N CB 0.206 37.687 38.487 -1.677 0.000 1.422 372 N HN 0.483 nan 8.380 nan 0.000 0.521 373 R N -1.176 119.185 120.500 -0.232 0.000 2.780 373 R HA 0.230 4.567 4.340 -0.004 0.000 0.280 373 R C -1.362 174.917 176.300 -0.035 0.000 1.016 373 R CA -0.943 55.093 56.100 -0.107 0.000 0.854 373 R CB 0.391 30.648 30.300 -0.071 0.000 1.293 373 R HN -0.049 nan 8.270 nan 0.000 0.483 374 Q N 1.078 120.883 119.800 0.009 0.000 2.327 374 Q HA 0.338 4.675 4.340 -0.004 0.000 0.254 374 Q C -2.137 173.897 176.000 0.057 0.000 0.952 374 Q CA -1.863 53.973 55.803 0.056 0.000 0.884 374 Q CB 0.785 29.568 28.738 0.074 0.000 1.224 374 Q HN 0.381 nan 8.270 nan 0.000 0.422 375 P HA 0.068 nan 4.420 nan 0.000 0.267 375 P C -2.272 175.070 177.300 0.070 0.000 1.200 375 P CA -0.779 62.379 63.100 0.097 0.000 0.772 375 P CB -0.376 31.429 31.700 0.176 0.000 0.855 376 P HA 0.112 nan 4.420 nan 0.000 0.274 376 P C 0.071 177.378 177.300 0.012 0.000 1.256 376 P CA -0.065 63.053 63.100 0.030 0.000 0.795 376 P CB 0.721 32.440 31.700 0.031 0.000 1.038 377 D N -1.063 119.330 120.400 -0.011 0.000 2.263 377 D HA -0.047 4.591 4.640 -0.004 0.000 0.208 377 D C 0.844 177.118 176.300 -0.043 0.000 0.971 377 D CA 1.373 55.344 54.000 -0.047 0.000 0.867 377 D CB -0.027 40.749 40.800 -0.040 0.000 0.929 377 D HN 0.491 nan 8.370 nan 0.000 0.492 378 S N -2.211 113.487 115.700 -0.004 0.000 2.588 378 S HA 0.703 5.171 4.470 -0.004 0.000 0.269 378 S C -0.051 174.576 174.600 0.045 0.000 1.157 378 S CA -0.237 57.974 58.200 0.017 0.000 0.824 378 S CB 2.202 65.409 63.200 0.013 0.000 1.126 378 S HN 0.421 nan 8.310 nan 0.000 0.464 379 G N 1.055 109.898 108.800 0.071 0.000 2.479 379 G HA2 0.165 4.123 3.960 -0.004 0.000 0.686 379 G HA3 0.165 4.123 3.960 -0.004 0.000 0.686 379 G C -2.738 172.251 174.900 0.147 0.000 1.295 379 G CA -0.180 44.972 45.100 0.087 0.000 0.922 379 G HN 0.631 nan 8.290 nan 0.000 0.582 380 P HA -0.165 nan 4.420 nan 0.000 0.216 380 P C 2.185 179.664 177.300 0.299 0.000 1.154 380 P CA 2.299 65.579 63.100 0.301 0.000 0.865 380 P CB 0.013 31.757 31.700 0.074 0.000 0.789 381 M N -1.272 118.432 119.600 0.173 0.000 2.132 381 M HA -0.175 4.302 4.480 -0.004 0.000 0.263 381 M C 2.241 178.631 176.300 0.151 0.000 1.065 381 M CA 1.796 57.181 55.300 0.143 0.000 1.122 381 M CB -0.902 31.756 32.600 0.097 0.000 1.365 381 M HN 0.014 nan 8.290 nan 0.000 0.411 382 C N 1.341 120.734 119.300 0.155 0.000 2.413 382 C HA -0.189 4.268 4.460 -0.004 0.000 0.276 382 C C 2.171 177.292 174.990 0.218 0.000 1.236 382 C CA 1.832 60.970 59.018 0.201 0.000 1.735 382 C CB -1.231 26.576 27.740 0.111 0.000 2.031 382 C HN 0.624 nan 8.230 nan 0.000 0.474 383 D N 0.606 121.087 120.400 0.136 0.000 2.097 383 D HA -0.108 4.529 4.640 -0.004 0.000 0.195 383 D C 2.128 178.347 176.300 -0.135 0.000 0.989 383 D CA 1.249 55.254 54.000 0.009 0.000 0.827 383 D CB -0.652 40.106 40.800 -0.070 0.000 0.966 383 D HN 0.523 nan 8.370 nan 0.000 0.456 384 L N 0.166 121.320 121.223 -0.116 0.000 2.129 384 L HA -0.162 4.175 4.340 -0.004 0.000 0.212 384 L C 2.285 179.078 176.870 -0.128 0.000 1.087 384 L CA 0.820 55.562 54.840 -0.163 0.000 0.757 384 L CB -0.152 41.906 42.059 -0.002 0.000 0.896 384 L HN 0.050 nan 8.230 nan 0.000 0.434 385 L N -3.529 117.655 121.223 -0.065 0.000 2.513 385 L HA -0.027 4.310 4.340 -0.004 0.000 0.222 385 L C 1.525 178.108 176.870 -0.477 0.000 1.096 385 L CA 0.324 55.050 54.840 -0.190 0.000 0.857 385 L CB 0.012 41.993 42.059 -0.129 0.000 1.026 385 L HN 0.307 nan 8.230 nan 0.000 0.469 386 W N -0.833 120.333 121.300 -0.223 0.000 2.974 386 W HA 0.129 4.786 4.660 -0.005 0.000 0.250 386 W C 1.549 178.093 176.519 0.041 0.000 1.074 386 W CA -0.090 57.180 57.345 -0.125 0.000 1.410 386 W CB 0.376 29.853 29.460 0.029 0.000 0.846 386 W HN -0.106 nan 8.180 nan 0.000 0.680 387 S N 1.234 117.051 115.700 0.195 0.000 2.593 387 S HA 0.272 4.740 4.470 -0.004 0.000 0.269 387 S C -0.312 174.497 174.600 0.348 0.000 1.334 387 S CA -0.180 58.187 58.200 0.278 0.000 1.015 387 S CB 1.166 64.490 63.200 0.206 0.000 0.912 387 S HN -0.011 nan 8.310 nan 0.000 0.541 388 D N 1.561 122.138 120.400 0.295 0.000 2.527 388 D HA 0.486 5.123 4.640 -0.004 0.000 0.233 388 D C -2.818 173.237 176.300 -0.409 0.000 1.063 388 D CA -1.475 52.567 54.000 0.069 0.000 0.880 388 D CB 1.984 42.787 40.800 0.004 0.000 1.457 388 D HN 0.357 nan 8.370 nan 0.000 0.475 389 P HA 0.099 nan 4.420 nan 0.000 0.275 389 P C -0.883 176.144 177.300 -0.455 0.000 1.228 389 P CA -0.203 62.239 63.100 -1.096 0.000 0.786 389 P CB 0.919 32.034 31.700 -0.975 0.000 0.927 390 Q N 3.375 123.031 119.800 -0.241 0.000 2.399 390 Q HA 0.510 4.848 4.340 -0.004 0.000 0.276 390 Q C -2.349 173.683 176.000 0.052 0.000 1.098 390 Q CA -2.225 53.530 55.803 -0.080 0.000 0.827 390 Q CB 1.772 30.476 28.738 -0.057 0.000 1.386 390 Q HN 0.132 nan 8.270 nan 0.000 0.443 391 P HA -0.151 nan 4.420 nan 0.000 0.222 391 P C -0.070 177.233 177.300 0.005 0.000 1.153 391 P CA 1.115 64.241 63.100 0.043 0.000 0.798 391 P CB 0.221 31.921 31.700 0.000 0.000 0.796 392 Q N 0.530 120.324 119.800 -0.011 0.000 2.260 392 Q HA 0.164 4.501 4.340 -0.004 0.000 0.242 392 Q C -0.242 175.741 176.000 -0.029 0.000 0.932 392 Q CA -0.451 55.340 55.803 -0.020 0.000 0.891 392 Q CB 0.445 29.175 28.738 -0.012 0.000 1.222 392 Q HN -0.043 nan 8.270 nan 0.000 0.453 393 N N 0.217 118.900 118.700 -0.029 0.000 2.415 393 N HA 0.371 5.108 4.740 -0.004 0.000 0.248 393 N C 0.559 176.070 175.510 0.001 0.000 1.271 393 N CA 1.516 54.550 53.050 -0.028 0.000 0.913 393 N CB 0.396 38.871 38.487 -0.019 0.000 1.129 393 N HN 0.905 nan 8.380 nan 0.000 0.444 394 G N 0.464 109.275 108.800 0.019 0.000 2.615 394 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.218 394 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.218 394 G C -0.838 174.103 174.900 0.068 0.000 1.339 394 G CA -0.577 44.549 45.100 0.043 0.000 0.884 394 G HN 0.639 nan 8.290 nan 0.000 0.559 395 R N -0.728 119.814 120.500 0.071 0.000 2.892 395 R HA 0.803 5.141 4.340 -0.004 0.000 0.265 395 R C -0.701 175.636 176.300 0.062 0.000 1.025 395 R CA -0.547 55.607 56.100 0.090 0.000 0.982 395 R CB 2.115 32.480 30.300 0.107 0.000 1.185 395 R HN 0.622 nan 8.270 nan 0.000 0.484 396 S N 0.445 116.183 115.700 0.064 0.000 2.569 396 S HA 0.374 4.841 4.470 -0.004 0.000 0.280 396 S C -0.394 174.236 174.600 0.050 0.000 1.111 396 S CA -0.783 57.443 58.200 0.044 0.000 0.887 396 S CB 1.701 64.918 63.200 0.028 0.000 1.095 396 S HN 0.536 nan 8.310 nan 0.000 0.476 397 I N 2.391 122.983 120.570 0.037 0.000 2.919 397 I HA -0.050 4.118 4.170 -0.004 0.000 0.303 397 I C 0.697 176.838 176.117 0.040 0.000 1.221 397 I CA 0.582 61.902 61.300 0.034 0.000 1.444 397 I CB 0.636 38.649 38.000 0.022 0.000 1.331 397 I HN 0.638 nan 8.210 nan 0.000 0.572 398 S N 5.674 121.403 115.700 0.049 0.000 2.564 398 S HA 0.085 4.553 4.470 -0.004 0.000 0.278 398 S C 1.041 175.670 174.600 0.048 0.000 1.333 398 S CA -0.284 57.955 58.200 0.065 0.000 1.048 398 S CB 0.905 64.160 63.200 0.092 0.000 0.900 398 S HN 0.676 nan 8.310 nan 0.000 0.505 399 K N 2.627 123.057 120.400 0.051 0.000 2.362 399 K HA 0.025 4.342 4.320 -0.004 0.000 0.200 399 K C 1.728 178.361 176.600 0.054 0.000 1.046 399 K CA 0.898 57.208 56.287 0.038 0.000 0.952 399 K CB 0.031 32.544 32.500 0.023 0.000 0.753 399 K HN 0.541 nan 8.250 nan 0.000 0.466 400 R N -0.777 119.775 120.500 0.088 0.000 2.300 400 R HA 0.070 4.407 4.340 -0.004 0.000 0.199 400 R C 0.990 177.297 176.300 0.012 0.000 0.920 400 R CA 0.580 56.747 56.100 0.112 0.000 1.046 400 R CB 0.605 31.071 30.300 0.277 0.000 0.984 400 R HN 0.294 nan 8.270 nan 0.000 0.493 401 G N 1.162 109.957 108.800 -0.009 0.000 2.159 401 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.256 401 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.256 401 G C -0.165 174.661 174.900 -0.124 0.000 0.977 401 G CA 0.277 45.344 45.100 -0.055 0.000 0.652 401 G HN 0.298 nan 8.290 nan 0.000 0.531 402 V N -1.294 118.531 119.914 -0.148 0.000 3.048 402 V HA 0.788 4.905 4.120 -0.004 0.000 0.303 402 V C 0.673 176.728 176.094 -0.065 0.000 1.214 402 V CA 1.228 63.396 62.300 -0.220 0.000 0.984 402 V CB 1.426 32.901 31.823 -0.580 0.000 1.054 402 V HN 2.331 nan 8.190 nan 0.000 0.430 403 S N 3.139 118.826 115.700 -0.021 0.000 3.426 403 S HA -0.183 4.285 4.470 -0.004 0.000 0.630 403 S C 0.046 174.703 174.600 0.096 0.000 2.670 403 S CA 1.344 59.589 58.200 0.076 0.000 3.374 403 S CB -1.456 61.848 63.200 0.173 0.000 0.296 403 S HN 2.807 nan 8.310 nan 0.000 1.445 404 C N 0.830 120.216 119.300 0.144 0.000 3.291 404 C HA 0.852 5.310 4.460 -0.004 0.000 0.316 404 C C -0.870 174.237 174.990 0.196 0.000 1.391 404 C CA -0.733 58.373 59.018 0.145 0.000 1.394 404 C CB 0.966 28.791 27.740 0.142 0.000 1.744 404 C HN 1.000 nan 8.230 nan 0.000 0.461 405 Q N 0.966 120.854 119.800 0.145 0.000 2.243 405 Q HA 0.665 5.003 4.340 -0.004 0.000 0.252 405 Q C -1.022 175.082 176.000 0.174 0.000 0.909 405 Q CA -0.079 55.785 55.803 0.102 0.000 0.922 405 Q CB 1.491 30.235 28.738 0.010 0.000 1.215 405 Q HN 0.716 nan 8.270 nan 0.000 0.427 406 F N -1.153 118.838 119.950 0.069 0.000 2.507 406 F HA 0.805 5.329 4.527 -0.004 0.000 0.325 406 F C 0.193 176.073 175.800 0.133 0.000 1.116 406 F CA -1.145 56.901 58.000 0.077 0.000 0.930 406 F CB 0.827 39.862 39.000 0.058 0.000 1.146 406 F HN 0.512 nan 8.300 nan 0.000 0.447 407 G N 1.966 110.831 108.800 0.109 0.000 2.557 407 G HA2 0.496 4.454 3.960 -0.004 0.000 0.292 407 G HA3 0.496 4.454 3.960 -0.004 0.000 0.292 407 G C -2.269 172.392 174.900 -0.399 0.000 1.237 407 G CA -1.925 43.110 45.100 -0.108 0.000 0.978 407 G HN 0.453 nan 8.290 nan 0.000 0.498 408 P HA -0.063 nan 4.420 nan 0.000 0.218 408 P C 1.231 178.415 177.300 -0.193 0.000 1.149 408 P CA 1.476 64.143 63.100 -0.722 0.000 0.817 408 P CB 0.134 31.597 31.700 -0.395 0.000 0.785 409 D N -0.661 119.681 120.400 -0.096 0.000 2.149 409 D HA -0.091 4.546 4.640 -0.004 0.000 0.201 409 D C 1.808 178.141 176.300 0.056 0.000 0.972 409 D CA 0.840 54.837 54.000 -0.004 0.000 0.835 409 D CB -1.345 39.456 40.800 0.001 0.000 0.966 409 D HN 0.022 nan 8.370 nan 0.000 0.476 410 V N 0.993 120.958 119.914 0.086 0.000 2.295 410 V HA -0.243 3.875 4.120 -0.004 0.000 0.246 410 V C 2.646 178.860 176.094 0.199 0.000 1.049 410 V CA 2.242 64.636 62.300 0.156 0.000 1.024 410 V CB -1.008 30.944 31.823 0.215 0.000 0.648 410 V HN 0.294 nan 8.190 nan 0.000 0.447 411 T N -0.483 114.217 114.554 0.244 0.000 2.708 411 T HA -0.250 4.097 4.350 -0.004 0.000 0.266 411 T C 1.954 176.805 174.700 0.252 0.000 1.037 411 T CA 1.921 64.202 62.100 0.301 0.000 1.146 411 T CB -0.214 68.930 68.868 0.461 0.000 0.865 411 T HN 0.454 nan 8.240 nan 0.000 0.435 412 K N 1.074 121.574 120.400 0.165 0.000 2.020 412 K HA -0.120 4.198 4.320 -0.004 0.000 0.212 412 K C 2.511 179.189 176.600 0.130 0.000 1.050 412 K CA 1.435 57.801 56.287 0.132 0.000 0.929 412 K CB -0.410 32.137 32.500 0.078 0.000 0.714 412 K HN 0.266 nan 8.250 nan 0.000 0.443 413 A N 0.613 123.510 122.820 0.127 0.000 1.908 413 A HA -0.202 4.115 4.320 -0.004 0.000 0.218 413 A C 2.065 179.727 177.584 0.129 0.000 1.181 413 A CA 1.694 53.796 52.037 0.110 0.000 0.627 413 A CB -0.904 18.162 19.000 0.109 0.000 0.818 413 A HN 0.565 nan 8.150 nan 0.000 0.445 414 F N 0.521 120.510 119.950 0.065 0.000 2.113 414 F HA -0.100 4.424 4.527 -0.004 0.000 0.297 414 F C 1.903 177.740 175.800 0.062 0.000 1.103 414 F CA 1.723 59.765 58.000 0.069 0.000 1.248 414 F CB -0.239 38.815 39.000 0.090 0.000 0.999 414 F HN 0.143 nan 8.300 nan 0.000 0.475 415 L N 0.162 121.493 121.223 0.180 0.000 2.046 415 L HA -0.210 4.127 4.340 -0.004 0.000 0.208 415 L C 2.496 179.345 176.870 -0.035 0.000 1.077 415 L CA 1.922 56.804 54.840 0.070 0.000 0.747 415 L CB -1.009 41.151 42.059 0.168 0.000 0.896 415 L HN 0.230 nan 8.230 nan 0.000 0.432 416 E N 0.678 120.877 120.200 -0.001 0.000 2.085 416 E HA -0.263 4.085 4.350 -0.004 0.000 0.194 416 E C 1.948 178.506 176.600 -0.070 0.000 0.994 416 E CA 1.584 57.972 56.400 -0.019 0.000 0.801 416 E CB 0.060 29.763 29.700 0.005 0.000 0.743 416 E HN 0.505 nan 8.360 nan 0.000 0.453 417 E N -0.478 119.651 120.200 -0.118 0.000 2.358 417 E HA -0.047 4.300 4.350 -0.004 0.000 0.195 417 E C 1.066 177.547 176.600 -0.199 0.000 1.010 417 E CA 0.326 56.641 56.400 -0.141 0.000 0.856 417 E CB 0.128 29.742 29.700 -0.143 0.000 0.795 417 E HN 0.281 nan 8.360 nan 0.000 0.504 418 N N 0.934 119.465 118.700 -0.282 0.000 2.187 418 N HA 0.034 4.771 4.740 -0.004 0.000 0.212 418 N C -0.521 174.898 175.510 -0.151 0.000 1.152 418 N CA 0.022 52.905 53.050 -0.277 0.000 0.872 418 N CB 0.614 38.793 38.487 -0.514 0.000 1.025 418 N HN 0.061 nan 8.380 nan 0.000 0.514 419 N N 0.986 119.624 118.700 -0.103 0.000 2.727 419 N HA -0.183 4.554 4.740 -0.004 0.000 0.249 419 N C -0.649 174.841 175.510 -0.033 0.000 1.048 419 N CA 0.741 53.760 53.050 -0.051 0.000 0.714 419 N CB -1.514 36.948 38.487 -0.042 0.000 0.959 419 N HN 0.375 nan 8.380 nan 0.000 0.544 420 L N -0.415 120.792 121.223 -0.027 0.000 2.332 420 L HA 0.389 4.726 4.340 -0.004 0.000 0.269 420 L C 1.336 178.242 176.870 0.060 0.000 1.016 420 L CA -0.863 53.983 54.840 0.010 0.000 0.809 420 L CB 0.916 42.993 42.059 0.031 0.000 1.280 420 L HN -0.193 nan 8.230 nan 0.000 0.447 421 D N -0.810 119.640 120.400 0.083 0.000 2.369 421 D HA 0.074 4.712 4.640 -0.004 0.000 0.231 421 D C -0.620 175.868 176.300 0.314 0.000 0.967 421 D CA 1.292 55.401 54.000 0.183 0.000 0.905 421 D CB 0.558 41.500 40.800 0.236 0.000 1.044 421 D HN 0.431 nan 8.370 nan 0.000 0.487 422 Y N -0.754 119.603 120.300 0.095 0.000 2.750 422 Y HA 0.460 5.007 4.550 -0.004 0.000 0.335 422 Y C -1.440 174.532 175.900 0.119 0.000 1.252 422 Y CA -1.779 56.391 58.100 0.116 0.000 1.064 422 Y CB 0.605 39.126 38.460 0.100 0.000 1.321 422 Y HN -0.158 nan 8.280 nan 0.000 0.451 423 I N 0.788 121.481 120.570 0.205 0.000 2.648 423 I HA 0.792 4.959 4.170 -0.004 0.000 0.304 423 I C -1.340 174.873 176.117 0.160 0.000 1.009 423 I CA -1.185 60.156 61.300 0.069 0.000 1.114 423 I CB 2.215 40.265 38.000 0.083 0.000 1.293 423 I HN 0.647 nan 8.210 nan 0.000 0.449 424 I N 4.476 125.083 120.570 0.063 0.000 2.436 424 I HA 0.515 4.682 4.170 -0.004 0.000 0.289 424 I C -0.460 175.691 176.117 0.057 0.000 1.010 424 I CA -0.549 60.824 61.300 0.122 0.000 1.098 424 I CB 1.825 39.892 38.000 0.112 0.000 1.266 424 I HN 0.759 nan 8.210 nan 0.000 0.434 425 R N 3.602 124.138 120.500 0.061 0.000 2.846 425 R HA 0.817 5.154 4.340 -0.004 0.000 0.263 425 R C -1.025 175.272 176.300 -0.006 0.000 1.080 425 R CA -0.723 55.373 56.100 -0.006 0.000 0.961 425 R CB 1.078 31.363 30.300 -0.026 0.000 1.231 425 R HN 0.394 nan 8.270 nan 0.000 0.465 426 S N -2.087 113.543 115.700 -0.117 0.000 4.383 426 S HA 0.288 4.755 4.470 -0.004 0.000 0.216 426 S C -0.326 174.228 174.600 -0.076 0.000 1.122 426 S CA 0.338 58.507 58.200 -0.051 0.000 1.745 426 S CB -0.175 63.013 63.200 -0.020 0.000 1.094 426 S HN 1.020 nan 8.310 nan 0.000 0.754 427 H N 0.604 119.530 119.070 -0.240 0.000 4.456 427 H HA -0.144 4.410 4.556 -0.004 0.000 0.114 427 H C -0.391 174.921 175.328 -0.028 0.000 0.650 427 H CA 1.771 57.690 56.048 -0.214 0.000 1.225 427 H CB -0.936 28.509 29.762 -0.529 0.000 0.616 427 H HN 0.438 nan 8.280 nan 0.000 0.613 428 E N 0.819 120.960 120.200 -0.099 0.000 2.165 428 E HA 0.444 4.792 4.350 -0.004 0.000 0.266 428 E C -0.551 175.697 176.600 -0.586 0.000 0.889 428 E CA -0.315 55.906 56.400 -0.299 0.000 0.756 428 E CB 2.672 32.231 29.700 -0.235 0.000 1.131 428 E HN 0.205 nan 8.360 nan 0.000 0.411 429 V N 4.340 123.704 119.914 -0.918 0.000 2.673 429 V HA 0.034 4.152 4.120 -0.004 0.000 0.303 429 V C -0.696 174.986 176.094 -0.688 0.000 1.046 429 V CA 0.505 61.989 62.300 -1.361 0.000 1.126 429 V CB 0.347 31.604 31.823 -0.943 0.000 0.934 429 V HN 0.518 nan 8.190 nan 0.000 0.487 430 K N 5.368 125.408 120.400 -0.599 0.000 2.378 430 K HA 0.573 4.890 4.320 -0.004 0.000 0.252 430 K C 0.723 177.172 176.600 -0.251 0.000 0.931 430 K CA 0.050 56.135 56.287 -0.337 0.000 0.794 430 K CB 1.821 34.159 32.500 -0.270 0.000 1.181 430 K HN 0.718 nan 8.250 nan 0.000 0.425 431 A N 2.131 124.830 122.820 -0.203 0.000 1.986 431 A HA -0.174 4.143 4.320 -0.004 0.000 0.220 431 A C 1.220 178.730 177.584 -0.122 0.000 1.171 431 A CA 1.627 53.579 52.037 -0.140 0.000 0.640 431 A CB -0.088 18.836 19.000 -0.127 0.000 0.811 431 A HN 0.643 nan 8.150 nan 0.000 0.451 432 E N -1.621 118.478 120.200 -0.168 0.000 2.479 432 E HA 0.205 4.553 4.350 -0.004 0.000 0.193 432 E C 1.348 177.935 176.600 -0.022 0.000 1.049 432 E CA 0.653 56.969 56.400 -0.139 0.000 0.870 432 E CB -0.121 29.390 29.700 -0.315 0.000 0.944 432 E HN 0.780 nan 8.360 nan 0.000 0.492 433 G N 1.355 110.141 108.800 -0.024 0.000 2.184 433 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.264 433 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.264 433 G C 0.078 175.113 174.900 0.224 0.000 0.975 433 G CA 1.217 46.380 45.100 0.106 0.000 0.642 433 G HN 0.375 nan 8.290 nan 0.000 0.536 434 Y N -2.235 117.998 120.300 -0.111 0.000 2.750 434 Y HA 0.819 5.367 4.550 -0.004 0.000 0.335 434 Y C -0.874 174.887 175.900 -0.231 0.000 1.252 434 Y CA -1.319 56.690 58.100 -0.152 0.000 1.064 434 Y CB 0.777 39.067 38.460 -0.284 0.000 1.321 434 Y HN 0.318 nan 8.280 nan 0.000 0.451 435 E N 0.928 120.991 120.200 -0.229 0.000 2.363 435 E HA 0.639 4.986 4.350 -0.004 0.000 0.281 435 E C -2.291 174.232 176.600 -0.128 0.000 0.953 435 E CA -0.913 55.281 56.400 -0.344 0.000 0.778 435 E CB 2.713 32.255 29.700 -0.263 0.000 1.220 435 E HN 0.680 nan 8.360 nan 0.000 0.431 436 V N 2.513 122.342 119.914 -0.142 0.000 2.384 436 V HA 0.856 4.974 4.120 -0.004 0.000 0.287 436 V C -0.101 175.957 176.094 -0.061 0.000 1.020 436 V CA -0.220 62.065 62.300 -0.025 0.000 0.850 436 V CB 0.838 32.680 31.823 0.033 0.000 0.987 436 V HN 0.755 nan 8.190 nan 0.000 0.436 437 A N 2.654 125.441 122.820 -0.054 0.000 2.486 437 A HA 0.804 5.121 4.320 -0.004 0.000 0.289 437 A C 0.026 177.648 177.584 0.063 0.000 1.176 437 A CA -0.682 51.309 52.037 -0.077 0.000 0.757 437 A CB 0.752 19.592 19.000 -0.267 0.000 1.337 437 A HN 1.083 nan 8.150 nan 0.000 0.423 438 H N -0.632 118.434 119.070 -0.005 0.000 2.748 438 H HA -0.175 4.378 4.556 -0.004 0.000 0.322 438 H C 1.225 176.576 175.328 0.038 0.000 1.208 438 H CA 0.871 56.934 56.048 0.025 0.000 1.151 438 H CB -1.301 28.498 29.762 0.062 0.000 1.505 438 H HN 2.265 nan 8.280 nan 0.000 0.429 439 G N -0.464 108.412 108.800 0.126 0.000 2.321 439 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.287 439 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.287 439 G C 1.204 176.145 174.900 0.068 0.000 1.018 439 G CA 1.361 46.506 45.100 0.075 0.000 0.855 439 G HN 1.725 nan 8.290 nan 0.000 0.507 440 G N -1.754 107.087 108.800 0.067 0.000 2.176 440 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.253 440 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.253 440 G C 1.155 176.089 174.900 0.056 0.000 0.979 440 G CA 0.983 46.102 45.100 0.032 0.000 0.641 440 G HN 0.812 nan 8.290 nan 0.000 0.530 441 R N -0.649 119.944 120.500 0.154 0.000 2.280 441 R HA 0.304 4.641 4.340 -0.004 0.000 0.195 441 R C 0.699 177.175 176.300 0.293 0.000 0.935 441 R CA 0.683 56.929 56.100 0.243 0.000 1.033 441 R CB -0.250 30.203 30.300 0.255 0.000 0.964 441 R HN 0.597 nan 8.270 nan 0.000 0.489 442 C N 1.596 121.018 119.300 0.202 0.000 2.455 442 C HA 0.515 4.972 4.460 -0.004 0.000 0.321 442 C C -0.470 174.567 174.990 0.079 0.000 1.102 442 C CA -0.594 58.503 59.018 0.132 0.000 1.413 442 C CB 0.165 27.861 27.740 -0.073 0.000 1.952 442 C HN 0.018 nan 8.230 nan 0.000 0.428 443 V N 6.071 126.095 119.914 0.184 0.000 2.394 443 V HA 0.473 4.590 4.120 -0.004 0.000 0.282 443 V C 0.593 176.787 176.094 0.166 0.000 1.031 443 V CA 0.033 62.459 62.300 0.210 0.000 0.881 443 V CB 1.966 33.997 31.823 0.347 0.000 0.982 443 V HN 0.876 nan 8.190 nan 0.000 0.451 444 T N 4.636 119.263 114.554 0.122 0.000 2.795 444 T HA 0.524 4.871 4.350 -0.004 0.000 0.282 444 T C -0.531 174.291 174.700 0.203 0.000 0.980 444 T CA -0.204 61.958 62.100 0.103 0.000 1.012 444 T CB 1.595 70.465 68.868 0.002 0.000 0.936 444 T HN 0.481 nan 8.240 nan 0.000 0.457 445 V N 4.944 124.985 119.914 0.210 0.000 2.656 445 V HA 0.812 4.930 4.120 -0.004 0.000 0.307 445 V C -1.782 174.467 176.094 0.259 0.000 1.051 445 V CA -0.925 61.531 62.300 0.261 0.000 0.893 445 V CB 1.498 33.466 31.823 0.242 0.000 0.999 445 V HN 0.836 nan 8.190 nan 0.000 0.426 446 F N 4.358 124.350 119.950 0.070 0.000 2.562 446 F HA 0.556 5.080 4.527 -0.005 0.000 0.319 446 F C 0.463 176.279 175.800 0.027 0.000 1.154 446 F CA -0.126 57.880 58.000 0.010 0.000 0.931 446 F CB 2.572 41.527 39.000 -0.075 0.000 1.198 446 F HN 0.409 nan 8.300 nan 0.000 0.444 447 S N 4.298 119.792 115.700 -0.344 0.000 2.561 447 S HA 0.487 4.954 4.470 -0.004 0.000 0.245 447 S C 0.057 174.596 174.600 -0.101 0.000 1.001 447 S CA 0.041 58.216 58.200 -0.042 0.000 1.002 447 S CB 0.341 63.673 63.200 0.220 0.000 0.805 447 S HN 0.655 nan 8.310 nan 0.000 0.458 448 A N 3.641 126.253 122.820 -0.347 0.000 2.536 448 A HA 0.609 4.926 4.320 -0.004 0.000 0.329 448 A C -2.780 174.866 177.584 0.104 0.000 1.321 448 A CA -1.807 50.177 52.037 -0.089 0.000 0.804 448 A CB 0.619 19.539 19.000 -0.134 0.000 1.126 448 A HN 0.133 nan 8.150 nan 0.000 0.480 449 P HA 0.051 nan 4.420 nan 0.000 0.274 449 P C 0.065 177.461 177.300 0.160 0.000 1.237 449 P CA -0.079 63.033 63.100 0.020 0.000 0.793 449 P CB 0.413 32.048 31.700 -0.107 0.000 0.977 450 N N 0.256 119.037 118.700 0.134 0.000 2.696 450 N HA -0.276 4.462 4.740 -0.004 0.000 0.271 450 N C -0.906 174.738 175.510 0.224 0.000 0.997 450 N CA 0.448 53.587 53.050 0.148 0.000 0.801 450 N CB -1.870 36.687 38.487 0.116 0.000 0.913 450 N HN 0.381 nan 8.380 nan 0.000 0.557 451 Y N 1.531 121.899 120.300 0.113 0.000 2.717 451 Y HA 0.109 4.657 4.550 -0.003 0.000 0.330 451 Y C 1.431 177.379 175.900 0.081 0.000 1.217 451 Y CA 0.219 58.403 58.100 0.139 0.000 1.506 451 Y CB 0.063 38.643 38.460 0.201 0.000 1.268 451 Y HN 0.500 nan 8.280 nan 0.000 0.561 452 C N 5.428 124.622 119.300 -0.177 0.000 4.331 452 C HA -0.251 4.206 4.460 -0.004 0.000 0.293 452 C C 0.656 175.617 174.990 -0.049 0.000 1.436 452 C CA 0.720 59.599 59.018 -0.231 0.000 1.993 452 C CB -2.659 24.799 27.740 -0.470 0.000 1.266 452 C HN 1.027 nan 8.230 nan 0.000 0.795 453 D N -1.987 118.455 120.400 0.070 0.000 3.039 453 D HA -0.234 4.404 4.640 -0.004 0.000 0.222 453 D C 0.868 177.199 176.300 0.051 0.000 1.179 453 D CA 2.051 56.118 54.000 0.112 0.000 0.880 453 D CB -0.661 40.229 40.800 0.151 0.000 1.115 453 D HN 0.863 nan 8.370 nan 0.000 0.416 454 Q N -1.742 118.070 119.800 0.021 0.000 2.286 454 Q HA 0.313 4.650 4.340 -0.004 0.000 0.243 454 Q C 1.396 177.401 176.000 0.009 0.000 0.752 454 Q CA 0.341 56.146 55.803 0.002 0.000 0.950 454 Q CB -0.062 28.659 28.738 -0.028 0.000 1.253 454 Q HN 0.118 nan 8.270 nan 0.000 0.492 455 M N 0.051 119.668 119.600 0.029 0.000 2.279 455 M HA 0.162 4.640 4.480 -0.004 0.000 0.264 455 M C 1.219 177.539 176.300 0.033 0.000 1.062 455 M CA 1.869 57.196 55.300 0.044 0.000 1.099 455 M CB -0.474 32.205 32.600 0.130 0.000 1.394 455 M HN 0.428 nan 8.290 nan 0.000 0.426 456 G N 1.261 110.087 108.800 0.043 0.000 2.212 456 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.267 456 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.267 456 G C 0.000 174.912 174.900 0.018 0.000 1.002 456 G CA 0.586 45.703 45.100 0.028 0.000 0.729 456 G HN 0.793 nan 8.290 nan 0.000 0.517 457 N N 0.010 118.728 118.700 0.030 0.000 2.503 457 N HA 0.304 5.041 4.740 -0.004 0.000 0.267 457 N C 0.270 175.777 175.510 -0.005 0.000 1.214 457 N CA -0.018 53.032 53.050 0.001 0.000 0.959 457 N CB 1.019 39.502 38.487 -0.006 0.000 1.142 457 N HN 0.400 nan 8.380 nan 0.000 0.455 458 K N 0.052 120.431 120.400 -0.036 0.000 2.138 458 K HA 0.524 4.842 4.320 -0.004 0.000 0.251 458 K C -0.177 176.349 176.600 -0.122 0.000 1.015 458 K CA -0.675 55.564 56.287 -0.080 0.000 0.917 458 K CB 0.765 33.231 32.500 -0.056 0.000 1.021 458 K HN 0.752 nan 8.250 nan 0.000 0.485 459 A N 0.554 123.157 122.820 -0.361 0.000 2.346 459 A HA 0.671 4.988 4.320 -0.004 0.000 0.313 459 A C -0.798 176.563 177.584 -0.373 0.000 1.140 459 A CA -0.572 51.189 52.037 -0.460 0.000 0.826 459 A CB 1.391 19.758 19.000 -1.056 0.000 1.332 459 A HN 0.686 nan 8.150 nan 0.000 0.457 460 S N -0.899 114.784 115.700 -0.028 0.000 2.588 460 S HA 0.816 5.283 4.470 -0.004 0.000 0.275 460 S C -1.002 173.852 174.600 0.423 0.000 1.130 460 S CA -0.553 57.770 58.200 0.205 0.000 0.855 460 S CB 1.147 64.431 63.200 0.139 0.000 1.116 460 S HN 1.607 nan 8.310 nan 0.000 0.472 461 Y N -0.400 120.118 120.300 0.363 0.000 2.570 461 Y HA 0.875 5.423 4.550 -0.004 0.000 0.345 461 Y C -1.010 174.953 175.900 0.104 0.000 1.014 461 Y CA -1.588 56.621 58.100 0.180 0.000 1.063 461 Y CB 0.791 39.299 38.460 0.080 0.000 1.272 461 Y HN 0.699 nan 8.280 nan 0.000 0.477 462 I N 2.243 122.945 120.570 0.220 0.000 2.562 462 I HA 0.346 4.514 4.170 -0.004 0.000 0.301 462 I C -0.639 175.578 176.117 0.167 0.000 1.003 462 I CA -0.748 60.570 61.300 0.031 0.000 1.127 462 I CB 1.608 39.567 38.000 -0.069 0.000 1.304 462 I HN 0.733 nan 8.210 nan 0.000 0.446 463 H N 5.693 124.798 119.070 0.058 0.000 2.469 463 H HA 0.608 5.162 4.556 -0.004 0.000 0.342 463 H C -1.019 174.283 175.328 -0.044 0.000 1.115 463 H CA -0.881 55.175 56.048 0.014 0.000 1.204 463 H CB 1.742 31.555 29.762 0.085 0.000 1.492 463 H HN 0.261 nan 8.280 nan 0.000 0.499 464 L N 2.973 124.236 121.223 0.067 0.000 2.362 464 L HA 0.394 4.731 4.340 -0.004 0.000 0.271 464 L C -0.456 176.406 176.870 -0.013 0.000 1.002 464 L CA -0.817 54.037 54.840 0.024 0.000 0.818 464 L CB 2.095 44.165 42.059 0.017 0.000 1.298 464 L HN 0.514 nan 8.230 nan 0.000 0.420 465 Q N 0.524 120.321 119.800 -0.006 0.000 2.345 465 Q HA 0.314 4.652 4.340 -0.004 0.000 0.268 465 Q C 0.798 176.792 176.000 -0.009 0.000 1.054 465 Q CA -0.462 55.328 55.803 -0.022 0.000 0.835 465 Q CB 2.461 31.189 28.738 -0.018 0.000 1.339 465 Q HN 0.870 nan 8.270 nan 0.000 0.447 466 G N 0.604 109.395 108.800 -0.014 0.000 2.432 466 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.219 466 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.219 466 G C 1.347 176.247 174.900 -0.000 0.000 1.135 466 G CA 1.189 46.285 45.100 -0.007 0.000 0.767 466 G HN 0.634 nan 8.290 nan 0.000 0.550 467 S N -1.243 114.456 115.700 -0.001 0.000 2.461 467 S HA 0.062 4.530 4.470 -0.004 0.000 0.228 467 S C 0.497 175.102 174.600 0.009 0.000 1.005 467 S CA 0.748 58.950 58.200 0.003 0.000 0.942 467 S CB 0.344 63.544 63.200 -0.000 0.000 0.776 467 S HN 0.238 nan 8.310 nan 0.000 0.514 468 D N 0.077 120.484 120.400 0.011 0.000 2.470 468 D HA 0.270 4.907 4.640 -0.004 0.000 0.233 468 D C -0.131 176.187 176.300 0.031 0.000 1.372 468 D CA -0.352 53.659 54.000 0.019 0.000 0.994 468 D CB 0.963 41.769 40.800 0.011 0.000 1.377 468 D HN 0.147 nan 8.370 nan 0.000 0.586 469 L N 2.586 123.844 121.223 0.059 0.000 2.612 469 L HA 0.250 4.587 4.340 -0.004 0.000 0.230 469 L C 1.142 178.109 176.870 0.161 0.000 1.140 469 L CA 0.031 54.931 54.840 0.101 0.000 0.896 469 L CB -0.080 42.046 42.059 0.113 0.000 1.065 469 L HN 0.038 nan 8.230 nan 0.000 0.447 470 R N 1.592 122.131 120.500 0.065 0.000 2.590 470 R HA 0.124 4.462 4.340 -0.004 0.000 0.274 470 R C -2.156 174.104 176.300 -0.067 0.000 1.061 470 R CA -1.443 54.640 56.100 -0.028 0.000 1.081 470 R CB -0.115 30.145 30.300 -0.066 0.000 0.984 470 R HN -0.101 nan 8.270 nan 0.000 0.448 471 P HA 0.022 nan 4.420 nan 0.000 0.280 471 P C -1.248 175.717 177.300 -0.558 0.000 1.244 471 P CA -0.174 62.711 63.100 -0.359 0.000 0.784 471 P CB 0.942 32.322 31.700 -0.532 0.000 0.913 472 Q N 2.286 121.797 119.800 -0.481 0.000 2.348 472 Q HA 0.419 4.756 4.340 -0.004 0.000 0.265 472 Q C -0.796 174.799 176.000 -0.676 0.000 0.998 472 Q CA -0.513 55.012 55.803 -0.464 0.000 0.831 472 Q CB 1.051 29.698 28.738 -0.152 0.000 1.251 472 Q HN 0.390 nan 8.270 nan 0.000 0.456 473 F N 1.284 120.918 119.950 -0.527 0.000 2.385 473 F HA 0.310 4.835 4.527 -0.004 0.000 0.336 473 F C 0.128 175.383 175.800 -0.909 0.000 1.100 473 F CA -0.469 57.139 58.000 -0.653 0.000 1.116 473 F CB 0.893 39.334 39.000 -0.933 0.000 1.166 473 F HN 0.472 nan 8.300 nan 0.000 0.511 474 H N 0.951 119.778 119.070 -0.405 0.000 2.970 474 H HA 0.298 4.852 4.556 -0.004 0.000 0.315 474 H C -0.823 174.295 175.328 -0.350 0.000 0.992 474 H CA -0.718 55.005 56.048 -0.541 0.000 1.363 474 H CB 0.911 29.945 29.762 -1.213 0.000 1.532 474 H HN 0.548 nan 8.280 nan 0.000 0.514 475 Q N 2.651 122.422 119.800 -0.049 0.000 2.299 475 Q HA 0.440 4.778 4.340 -0.004 0.000 0.246 475 Q C -0.780 175.361 176.000 0.235 0.000 0.935 475 Q CA -0.640 55.205 55.803 0.070 0.000 0.887 475 Q CB 1.563 30.326 28.738 0.042 0.000 1.223 475 Q HN 0.560 nan 8.270 nan 0.000 0.439 476 F N -2.278 117.695 119.950 0.039 0.000 2.631 476 F HA 0.622 5.147 4.527 -0.004 0.000 0.308 476 F C -0.684 175.170 175.800 0.090 0.000 1.097 476 F CA -1.137 56.909 58.000 0.077 0.000 0.952 476 F CB 0.925 39.999 39.000 0.123 0.000 1.307 476 F HN 0.424 nan 8.300 nan 0.000 0.450 477 T N 0.071 114.744 114.554 0.198 0.000 2.944 477 T HA 0.834 5.182 4.350 -0.004 0.000 0.284 477 T C 0.172 174.977 174.700 0.175 0.000 1.010 477 T CA -0.423 61.736 62.100 0.098 0.000 1.025 477 T CB 1.426 70.347 68.868 0.090 0.000 1.079 477 T HN 1.163 nan 8.240 nan 0.000 0.516 478 A N 0.967 123.861 122.820 0.123 0.000 2.448 478 A HA 0.588 4.906 4.320 -0.004 0.000 0.239 478 A C 0.639 178.315 177.584 0.153 0.000 1.080 478 A CA -0.281 51.855 52.037 0.165 0.000 0.779 478 A CB -0.378 18.709 19.000 0.145 0.000 1.026 478 A HN 1.615 nan 8.150 nan 0.000 0.499 479 V N -1.468 118.547 119.914 0.168 0.000 3.113 479 V HA 0.754 4.871 4.120 -0.004 0.000 0.316 479 V C -2.807 173.328 176.094 0.069 0.000 1.125 479 V CA -2.471 59.900 62.300 0.117 0.000 1.026 479 V CB 0.815 32.719 31.823 0.136 0.000 1.080 479 V HN 0.720 nan 8.190 nan 0.000 0.444 480 P HA 0.364 nan 4.420 nan 0.000 0.266 480 P C -1.162 176.044 177.300 -0.158 0.000 1.195 480 P CA 0.640 63.668 63.100 -0.119 0.000 0.768 480 P CB -0.018 31.627 31.700 -0.092 0.000 0.838 481 H N -0.029 118.908 119.070 -0.222 0.000 2.949 481 H HA 0.703 5.257 4.556 -0.004 0.000 0.356 481 H C -2.739 172.373 175.328 -0.359 0.000 1.212 481 H CA -2.788 52.911 56.048 -0.582 0.000 1.136 481 H CB -0.748 28.783 29.762 -0.385 0.000 1.869 481 H HN 0.139 nan 8.280 nan 0.000 0.556 482 P HA -0.025 nan 4.420 nan 0.000 0.269 482 P C -0.092 177.373 177.300 0.275 0.000 1.211 482 P CA -0.174 62.964 63.100 0.063 0.000 0.781 482 P CB 0.452 32.224 31.700 0.120 0.000 0.877 483 N N 1.833 120.617 118.700 0.141 0.000 2.892 483 N HA 0.081 4.819 4.740 -0.004 0.000 0.300 483 N C -1.373 174.212 175.510 0.125 0.000 1.211 483 N CA 0.356 53.479 53.050 0.122 0.000 1.158 483 N CB -0.685 37.831 38.487 0.048 0.000 1.455 483 N HN 0.021 nan 8.380 nan 0.000 0.524 484 V N 3.485 123.510 119.914 0.186 0.000 2.525 484 V HA 0.232 4.349 4.120 -0.004 0.000 0.299 484 V C 0.117 176.210 176.094 -0.002 0.000 1.034 484 V CA -1.146 61.172 62.300 0.030 0.000 0.863 484 V CB 1.830 33.620 31.823 -0.056 0.000 0.999 484 V HN 0.417 nan 8.190 nan 0.000 0.423 485 K N 4.687 125.053 120.400 -0.058 0.000 2.202 485 K HA 0.526 4.844 4.320 -0.004 0.000 0.264 485 K C -2.766 173.766 176.600 -0.114 0.000 1.010 485 K CA -1.438 54.820 56.287 -0.048 0.000 0.940 485 K CB 0.596 33.062 32.500 -0.056 0.000 0.983 485 K HN 0.286 nan 8.250 nan 0.000 0.475 486 P HA -0.016 nan 4.420 nan 0.000 0.272 486 P C -0.107 177.140 177.300 -0.088 0.000 1.230 486 P CA -0.167 62.879 63.100 -0.090 0.000 0.788 486 P CB 0.321 31.981 31.700 -0.067 0.000 0.949 487 M N -1.405 118.161 119.600 -0.057 0.000 2.856 487 M HA -0.283 4.194 4.480 -0.004 0.000 0.189 487 M C 1.127 177.377 176.300 -0.083 0.000 0.612 487 M CA 1.235 56.521 55.300 -0.024 0.000 0.673 487 M CB -2.810 29.781 32.600 -0.015 0.000 2.440 487 M HN 0.499 nan 8.290 nan 0.000 0.437 488 A N -0.671 122.037 122.820 -0.187 0.000 1.986 488 A HA -0.119 4.198 4.320 -0.004 0.000 0.220 488 A C 1.408 178.711 177.584 -0.468 0.000 1.171 488 A CA 1.932 53.741 52.037 -0.380 0.000 0.640 488 A CB -0.522 18.122 19.000 -0.594 0.000 0.811 488 A HN 0.651 nan 8.150 nan 0.000 0.451 489 Y N -1.161 119.096 120.300 -0.071 0.000 2.555 489 Y HA 0.578 5.127 4.550 -0.003 0.000 0.259 489 Y C 1.235 177.106 175.900 -0.048 0.000 1.179 489 Y CA -0.383 57.678 58.100 -0.064 0.000 1.230 489 Y CB -0.295 38.121 38.460 -0.074 0.000 1.146 489 Y HN 0.344 nan 8.280 nan 0.000 0.526 490 A N 0.089 122.947 122.820 0.064 0.000 2.242 490 A HA 0.288 4.605 4.320 -0.004 0.000 0.304 490 A C -0.091 177.488 177.584 -0.009 0.000 1.100 490 A CA -0.740 51.322 52.037 0.041 0.000 0.860 490 A CB 0.025 19.061 19.000 0.060 0.000 1.168 490 A HN 0.354 nan 8.150 nan 0.000 0.503 491 N N 0.206 118.882 118.700 -0.040 0.000 2.236 491 N HA -0.055 4.683 4.740 -0.004 0.000 0.274 491 N C 1.640 177.126 175.510 -0.040 0.000 1.339 491 N CA 1.007 54.020 53.050 -0.060 0.000 0.845 491 N CB 0.277 38.696 38.487 -0.113 0.000 1.091 491 N HN 0.715 nan 8.380 nan 0.000 0.489 492 T N 1.446 115.978 114.554 -0.037 0.000 2.718 492 T HA -0.314 4.034 4.350 -0.004 0.000 0.266 492 T C 1.680 176.364 174.700 -0.026 0.000 1.033 492 T CA 1.299 63.380 62.100 -0.032 0.000 1.151 492 T CB -0.367 68.483 68.868 -0.029 0.000 0.853 492 T HN 0.427 nan 8.240 nan 0.000 0.466 493 L N 0.054 121.262 121.223 -0.025 0.000 2.191 493 L HA 0.213 4.551 4.340 -0.004 0.000 0.212 493 L C 2.323 179.191 176.870 -0.002 0.000 1.103 493 L CA 1.443 56.275 54.840 -0.014 0.000 0.769 493 L CB -0.356 41.694 42.059 -0.015 0.000 0.908 493 L HN 0.374 nan 8.230 nan 0.000 0.438 494 L N -2.227 118.996 121.223 0.001 0.000 2.357 494 L HA 0.017 4.355 4.340 -0.004 0.000 0.211 494 L C 2.347 179.217 176.870 0.000 0.000 1.075 494 L CA 0.414 55.268 54.840 0.024 0.000 0.830 494 L CB -0.404 41.697 42.059 0.070 0.000 0.996 494 L HN 0.273 nan 8.230 nan 0.000 0.467 495 Q N 1.127 120.917 119.800 -0.016 0.000 2.046 495 Q HA -0.104 4.233 4.340 -0.004 0.000 0.200 495 Q C 1.138 177.115 176.000 -0.039 0.000 0.975 495 Q CA 1.235 57.016 55.803 -0.037 0.000 0.836 495 Q CB 0.174 28.881 28.738 -0.051 0.000 0.896 495 Q HN 0.450 nan 8.270 nan 0.000 0.428 496 L N 0.284 121.487 121.223 -0.032 0.000 3.048 496 L HA 0.393 4.730 4.340 -0.004 0.000 0.234 496 L C 0.591 177.448 176.870 -0.021 0.000 1.318 496 L CA 0.099 54.922 54.840 -0.030 0.000 1.109 496 L CB 0.709 42.750 42.059 -0.029 0.000 1.480 496 L HN 0.276 nan 8.230 nan 0.000 0.495 497 G N -1.113 107.676 108.800 -0.020 0.000 3.738 497 G HA2 0.262 4.220 3.960 -0.004 0.000 0.241 497 G HA3 0.262 4.220 3.960 -0.004 0.000 0.241 497 G C 0.356 175.246 174.900 -0.017 0.000 1.068 497 G CA 0.001 45.092 45.100 -0.014 0.000 0.899 497 G HN 0.029 nan 8.290 nan 0.000 0.519 498 M N -1.057 118.530 119.600 -0.023 0.000 2.273 498 M HA 0.658 5.135 4.480 -0.004 0.000 0.325 498 M C 0.077 176.363 176.300 -0.024 0.000 1.942 498 M CA -0.275 55.010 55.300 -0.026 0.000 1.602 498 M CB -0.668 31.910 32.600 -0.036 0.000 2.234 498 M HN 0.067 nan 8.290 nan 0.000 0.882 499 M N 0.000 119.586 119.600 -0.024 0.000 2.572 499 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 499 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 499 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 499 M HN 0.000 nan 8.290 nan 0.000 0.411