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 3h66_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 0.000 175.924 175.900 0.041 0.000 1.272 176 Y CA 0.000 58.180 58.100 0.134 0.000 1.940 176 Y CB 0.000 38.568 38.460 0.179 0.000 1.050 177 S N 1.525 117.047 115.700 -0.296 0.000 2.559 177 S HA 0.398 4.874 4.470 0.010 0.000 0.226 177 S C 0.955 175.158 174.600 -0.662 0.000 1.000 177 S CA 0.096 58.141 58.200 -0.257 0.000 0.948 177 S CB 0.470 63.636 63.200 -0.057 0.000 0.870 177 S HN 0.818 nan 8.310 nan 0.000 0.497 178 G N 2.833 110.741 108.800 -1.485 0.000 2.647 178 G HA2 0.440 4.406 3.960 0.010 0.000 0.271 178 G HA3 0.440 4.406 3.960 0.010 0.000 0.271 178 G C -2.633 171.535 174.900 -1.219 0.000 1.300 178 G CA -1.129 42.538 45.100 -2.388 0.000 0.997 178 G HN 0.348 nan 8.290 nan 0.000 0.533 179 P HA 0.364 nan 4.420 nan 0.000 0.276 179 P C -0.884 176.531 177.300 0.192 0.000 1.244 179 P CA -0.292 62.633 63.100 -0.292 0.000 0.801 179 P CB 1.345 32.797 31.700 -0.414 0.000 1.006 180 K N 1.321 121.880 120.400 0.265 0.000 2.542 180 K HA 0.394 4.721 4.320 0.010 0.000 0.259 180 K C -0.582 175.873 176.600 -0.240 0.000 0.932 180 K CA -0.779 55.518 56.287 0.016 0.000 0.820 180 K CB 1.963 34.461 32.500 -0.004 0.000 1.345 180 K HN 0.410 nan 8.250 nan 0.000 0.432 181 L N 2.599 123.548 121.223 -0.457 0.000 2.367 181 L HA 0.151 4.497 4.340 0.010 0.000 0.275 181 L C 0.610 177.308 176.870 -0.287 0.000 1.129 181 L CA -0.041 54.475 54.840 -0.540 0.000 0.839 181 L CB 0.149 41.892 42.059 -0.527 0.000 1.133 181 L HN 0.390 nan 8.230 nan 0.000 0.453 182 E N 4.216 124.278 120.200 -0.229 0.000 1.985 182 E HA 0.027 4.383 4.350 0.010 0.000 0.268 182 E C -0.786 175.727 176.600 -0.146 0.000 1.219 182 E CA -0.151 56.159 56.400 -0.150 0.000 0.942 182 E CB -0.008 29.627 29.700 -0.109 0.000 1.045 182 E HN 0.472 nan 8.360 nan 0.000 0.413 183 D N 2.461 122.781 120.400 -0.133 0.000 2.846 183 D HA -0.112 4.534 4.640 0.010 0.000 0.231 183 D C 0.506 176.729 176.300 -0.129 0.000 1.102 183 D CA 0.998 54.930 54.000 -0.114 0.000 0.744 183 D CB -1.350 39.393 40.800 -0.094 0.000 1.092 183 D HN 0.910 nan 8.370 nan 0.000 0.437 184 G N 1.612 110.320 108.800 -0.153 0.000 2.293 184 G HA2 -0.233 3.733 3.960 0.010 0.000 0.271 184 G HA3 -0.233 3.733 3.960 0.010 0.000 0.271 184 G C 0.164 174.945 174.900 -0.198 0.000 0.857 184 G CA 1.520 46.512 45.100 -0.179 0.000 1.221 184 G HN 0.611 nan 8.290 nan 0.000 0.445 185 K N -0.109 120.146 120.400 -0.242 0.000 2.583 185 K HA 0.389 4.715 4.320 0.010 0.000 0.260 185 K C -0.609 175.829 176.600 -0.269 0.000 0.931 185 K CA -0.786 55.371 56.287 -0.216 0.000 0.849 185 K CB 1.266 33.671 32.500 -0.158 0.000 1.347 185 K HN 0.184 nan 8.250 nan 0.000 0.425 186 V N 2.580 122.337 119.914 -0.262 0.000 2.881 186 V HA 0.420 4.546 4.120 0.010 0.000 0.303 186 V C 0.490 176.479 176.094 -0.174 0.000 1.070 186 V CA 0.270 62.419 62.300 -0.252 0.000 1.074 186 V CB 1.270 32.987 31.823 -0.176 0.000 1.012 186 V HN 0.984 nan 8.190 nan 0.000 0.482 187 T N 0.933 115.433 114.554 -0.090 0.000 2.883 187 T HA 0.404 4.761 4.350 0.010 0.000 0.301 187 T C 0.878 175.535 174.700 -0.072 0.000 1.158 187 T CA -0.623 61.425 62.100 -0.087 0.000 1.007 187 T CB 1.344 70.180 68.868 -0.053 0.000 1.186 187 T HN 0.368 nan 8.240 nan 0.000 0.499 188 I N 1.762 122.276 120.570 -0.095 0.000 2.479 188 I HA -0.197 3.979 4.170 0.010 0.000 0.258 188 I C 1.985 178.076 176.117 -0.044 0.000 1.165 188 I CA 2.441 63.704 61.300 -0.061 0.000 1.422 188 I CB -0.477 37.537 38.000 0.024 0.000 1.087 188 I HN 0.904 nan 8.210 nan 0.000 0.441 189 S N -0.693 114.994 115.700 -0.020 0.000 2.492 189 S HA -0.088 4.388 4.470 0.010 0.000 0.218 189 S C 1.872 176.458 174.600 -0.023 0.000 1.016 189 S CA -0.189 57.998 58.200 -0.023 0.000 0.916 189 S CB -0.794 62.400 63.200 -0.011 0.000 0.791 189 S HN 0.422 nan 8.310 nan 0.000 0.513 190 F N 2.962 122.823 119.950 -0.149 0.000 2.120 190 F HA -0.036 4.495 4.527 0.007 0.000 0.300 190 F C 2.094 177.773 175.800 -0.202 0.000 1.095 190 F CA 1.429 59.324 58.000 -0.175 0.000 1.249 190 F CB -0.367 38.522 39.000 -0.186 0.000 0.995 190 F HN 0.100 nan 8.300 nan 0.000 0.480 191 M N 0.459 119.860 119.600 -0.332 0.000 2.123 191 M HA -0.141 4.345 4.480 0.010 0.000 0.263 191 M C 2.069 178.161 176.300 -0.347 0.000 1.069 191 M CA 1.569 56.553 55.300 -0.525 0.000 1.133 191 M CB -1.230 30.993 32.600 -0.628 0.000 1.356 191 M HN 0.127 nan 8.290 nan 0.000 0.415 192 K N -0.150 120.139 120.400 -0.185 0.000 2.209 192 K HA -0.163 4.163 4.320 0.010 0.000 0.204 192 K C 1.925 178.449 176.600 -0.125 0.000 1.048 192 K CA 1.066 57.301 56.287 -0.087 0.000 0.940 192 K CB -0.065 32.411 32.500 -0.040 0.000 0.729 192 K HN 0.449 nan 8.250 nan 0.000 0.451 193 E N 0.483 120.546 120.200 -0.227 0.000 2.122 193 E HA -0.100 4.256 4.350 0.010 0.000 0.190 193 E C 1.894 178.318 176.600 -0.292 0.000 0.977 193 E CA 0.260 56.529 56.400 -0.219 0.000 0.820 193 E CB 0.106 29.674 29.700 -0.219 0.000 0.770 193 E HN 0.079 nan 8.360 nan 0.000 0.462 194 L N 0.739 121.618 121.223 -0.572 0.000 2.046 194 L HA -0.188 4.158 4.340 0.010 0.000 0.208 194 L C 2.122 178.814 176.870 -0.296 0.000 1.077 194 L CA 1.612 56.060 54.840 -0.654 0.000 0.747 194 L CB -0.177 41.334 42.059 -0.913 0.000 0.896 194 L HN 0.171 nan 8.230 nan 0.000 0.432 195 M N -1.552 118.004 119.600 -0.073 0.000 2.086 195 M HA -0.245 4.241 4.480 0.010 0.000 0.261 195 M C 2.325 178.749 176.300 0.207 0.000 1.067 195 M CA 1.865 57.288 55.300 0.205 0.000 1.116 195 M CB -0.453 32.276 32.600 0.214 0.000 1.348 195 M HN 0.271 nan 8.290 nan 0.000 0.407 196 Q N 0.221 120.089 119.800 0.113 0.000 2.002 196 Q HA -0.212 4.134 4.340 0.010 0.000 0.204 196 Q C 1.805 177.933 176.000 0.213 0.000 0.988 196 Q CA 2.058 57.949 55.803 0.147 0.000 0.843 196 Q CB -0.728 28.077 28.738 0.112 0.000 0.908 196 Q HN 0.651 nan 8.270 nan 0.000 0.420 197 W N -0.645 120.600 121.300 -0.091 0.000 2.308 197 W HA -0.295 4.373 4.660 0.012 0.000 0.301 197 W C 1.202 177.735 176.519 0.023 0.000 1.220 197 W CA 1.415 58.699 57.345 -0.103 0.000 1.240 197 W CB -0.069 29.216 29.460 -0.290 0.000 1.142 197 W HN 0.299 nan 8.180 nan 0.000 0.521 198 Y N 0.257 120.672 120.300 0.192 0.000 2.365 198 Y HA -0.056 4.499 4.550 0.008 0.000 0.293 198 Y C 2.400 178.404 175.900 0.173 0.000 1.119 198 Y CA 1.198 59.325 58.100 0.045 0.000 1.203 198 Y CB -1.099 37.236 38.460 -0.207 0.000 1.026 198 Y HN -0.062 nan 8.280 nan 0.000 0.549 199 K N 0.311 120.961 120.400 0.417 0.000 2.057 199 K HA -0.148 4.178 4.320 0.010 0.000 0.207 199 K C 0.280 177.079 176.600 0.332 0.000 1.049 199 K CA 1.773 58.315 56.287 0.425 0.000 0.931 199 K CB -0.090 32.595 32.500 0.309 0.000 0.714 199 K HN 0.127 nan 8.250 nan 0.000 0.440 200 D N 1.300 121.800 120.400 0.168 0.000 2.413 200 D HA -0.021 4.625 4.640 0.010 0.000 0.237 200 D C -0.144 176.148 176.300 -0.014 0.000 1.171 200 D CA 0.295 54.325 54.000 0.052 0.000 0.839 200 D CB 0.391 41.175 40.800 -0.027 0.000 0.950 200 D HN 0.267 nan 8.370 nan 0.000 0.499 201 Q N -1.007 118.847 119.800 0.091 0.000 2.393 201 Q HA -0.249 4.097 4.340 0.010 0.000 0.235 201 Q C -0.007 175.956 176.000 -0.062 0.000 0.823 201 Q CA 1.071 56.921 55.803 0.077 0.000 1.284 201 Q CB -1.227 27.571 28.738 0.100 0.000 1.669 201 Q HN 0.390 nan 8.270 nan 0.000 0.597 202 K N 1.182 121.403 120.400 -0.298 0.000 2.120 202 K HA 0.364 4.690 4.320 0.010 0.000 0.245 202 K C 0.151 176.626 176.600 -0.208 0.000 1.024 202 K CA -0.198 55.757 56.287 -0.554 0.000 0.906 202 K CB 0.609 32.075 32.500 -1.723 0.000 1.051 202 K HN 0.003 nan 8.250 nan 0.000 0.491 203 K N 1.459 121.891 120.400 0.054 0.000 2.164 203 K HA 0.268 4.594 4.320 0.010 0.000 0.258 203 K C -0.846 176.236 176.600 0.803 0.000 0.951 203 K CA -0.781 55.749 56.287 0.406 0.000 0.844 203 K CB 0.920 33.558 32.500 0.231 0.000 1.099 203 K HN 0.395 nan 8.250 nan 0.000 0.435 204 L N 2.718 124.393 121.223 0.754 0.000 2.453 204 L HA 0.279 4.625 4.340 0.010 0.000 0.261 204 L C -0.312 176.928 176.870 0.617 0.000 1.179 204 L CA 0.129 55.370 54.840 0.667 0.000 0.813 204 L CB 0.621 42.976 42.059 0.494 0.000 1.110 204 L HN 0.782 nan 8.230 nan 0.000 0.466 205 H N 1.476 120.741 119.070 0.324 0.000 2.551 205 H HA 0.293 4.855 4.556 0.009 0.000 0.358 205 H C 1.050 176.410 175.328 0.054 0.000 1.151 205 H CA 0.340 56.383 56.048 -0.008 0.000 1.374 205 H CB 0.915 30.207 29.762 -0.782 0.000 1.473 205 H HN 0.652 nan 8.280 nan 0.000 0.574 206 R N 2.712 122.991 120.500 -0.368 0.000 2.154 206 R HA -0.201 4.146 4.340 0.010 0.000 0.248 206 R C 1.228 177.497 176.300 -0.051 0.000 1.155 206 R CA 1.907 57.832 56.100 -0.292 0.000 0.979 206 R CB -0.231 29.891 30.300 -0.296 0.000 0.869 206 R HN 0.527 nan 8.270 nan 0.000 0.452 207 K N 0.179 120.727 120.400 0.246 0.000 2.262 207 K HA 0.081 4.407 4.320 0.010 0.000 0.200 207 K C 2.180 178.815 176.600 0.059 0.000 1.049 207 K CA 0.732 57.077 56.287 0.095 0.000 0.979 207 K CB 0.128 32.639 32.500 0.019 0.000 0.773 207 K HN 0.163 nan 8.250 nan 0.000 0.474 208 C N 0.726 120.058 119.300 0.053 0.000 2.442 208 C HA -0.086 4.380 4.460 0.010 0.000 0.279 208 C C 2.775 177.789 174.990 0.039 0.000 1.237 208 C CA 1.014 60.041 59.018 0.016 0.000 1.722 208 C CB -0.810 26.986 27.740 0.094 0.000 2.056 208 C HN 0.555 nan 8.230 nan 0.000 0.469 209 A N -0.047 122.806 122.820 0.055 0.000 1.870 209 A HA -0.334 3.992 4.320 0.010 0.000 0.219 209 A C 1.991 179.513 177.584 -0.104 0.000 1.224 209 A CA 2.425 54.455 52.037 -0.011 0.000 0.650 209 A CB -1.514 17.338 19.000 -0.247 0.000 0.836 209 A HN 0.694 nan 8.150 nan 0.000 0.454 210 Y N 0.218 120.373 120.300 -0.241 0.000 2.030 210 Y HA -0.387 4.171 4.550 0.013 0.000 0.272 210 Y C 2.680 178.469 175.900 -0.186 0.000 1.185 210 Y CA 2.788 60.753 58.100 -0.224 0.000 1.120 210 Y CB -0.604 37.740 38.460 -0.195 0.000 0.955 210 Y HN 0.494 nan 8.280 nan 0.000 0.495 211 Q N -0.054 119.763 119.800 0.028 0.000 2.077 211 Q HA -0.240 4.106 4.340 0.010 0.000 0.206 211 Q C 2.274 178.137 176.000 -0.229 0.000 0.989 211 Q CA 2.603 58.340 55.803 -0.109 0.000 0.853 211 Q CB -0.293 28.399 28.738 -0.076 0.000 0.907 211 Q HN 0.646 nan 8.270 nan 0.000 0.418 212 I N -0.015 120.445 120.570 -0.183 0.000 2.163 212 I HA -0.302 3.874 4.170 0.010 0.000 0.240 212 I C 2.122 178.075 176.117 -0.274 0.000 1.081 212 I CA 0.888 62.088 61.300 -0.167 0.000 1.353 212 I CB -0.309 37.672 38.000 -0.032 0.000 1.054 212 I HN 0.222 nan 8.210 nan 0.000 0.407 213 L N 0.521 121.548 121.223 -0.326 0.000 2.010 213 L HA -0.272 4.074 4.340 0.010 0.000 0.219 213 L C 2.719 179.290 176.870 -0.498 0.000 1.077 213 L CA 1.941 56.492 54.840 -0.483 0.000 0.773 213 L CB -0.954 40.760 42.059 -0.575 0.000 0.892 213 L HN 0.328 nan 8.230 nan 0.000 0.436 214 V N -2.212 117.360 119.914 -0.569 0.000 2.913 214 V HA -0.239 3.887 4.120 0.010 0.000 0.260 214 V C 2.069 177.968 176.094 -0.326 0.000 1.098 214 V CA 1.514 63.535 62.300 -0.464 0.000 1.121 214 V CB -0.338 31.178 31.823 -0.511 0.000 0.714 214 V HN 0.534 nan 8.190 nan 0.000 0.487 215 Q N -0.416 119.203 119.800 -0.303 0.000 2.163 215 Q HA 0.010 4.356 4.340 0.010 0.000 0.198 215 Q C 2.370 178.229 176.000 -0.235 0.000 0.954 215 Q CA 1.495 57.158 55.803 -0.233 0.000 0.851 215 Q CB 0.160 28.780 28.738 -0.195 0.000 0.928 215 Q HN 0.607 nan 8.270 nan 0.000 0.459 216 V N 1.059 120.795 119.914 -0.297 0.000 2.346 216 V HA -0.211 3.915 4.120 0.010 0.000 0.244 216 V C 2.232 178.166 176.094 -0.267 0.000 1.037 216 V CA 1.599 63.724 62.300 -0.291 0.000 1.029 216 V CB -0.232 31.303 31.823 -0.481 0.000 0.663 216 V HN 0.271 nan 8.190 nan 0.000 0.454 217 K N -0.307 119.914 120.400 -0.300 0.000 2.148 217 K HA -0.369 3.957 4.320 0.010 0.000 0.213 217 K C 1.996 178.416 176.600 -0.300 0.000 1.050 217 K CA 2.699 58.854 56.287 -0.220 0.000 0.932 217 K CB -0.172 32.216 32.500 -0.185 0.000 0.717 217 K HN 0.666 nan 8.250 nan 0.000 0.462 218 E N -0.188 119.851 120.200 -0.268 0.000 2.016 218 E HA -0.124 4.232 4.350 0.010 0.000 0.190 218 E C 1.818 178.276 176.600 -0.237 0.000 0.985 218 E CA 1.523 57.765 56.400 -0.264 0.000 0.802 218 E CB -0.057 29.521 29.700 -0.203 0.000 0.762 218 E HN 0.137 nan 8.360 nan 0.000 0.448 219 V N 1.181 120.993 119.914 -0.171 0.000 2.219 219 V HA -0.320 3.806 4.120 0.010 0.000 0.248 219 V C 2.554 178.593 176.094 -0.092 0.000 1.053 219 V CA 2.186 64.421 62.300 -0.108 0.000 1.009 219 V CB -0.755 31.028 31.823 -0.066 0.000 0.636 219 V HN 0.355 nan 8.190 nan 0.000 0.445 220 L N 1.043 122.230 121.223 -0.060 0.000 2.129 220 L HA -0.199 4.147 4.340 0.010 0.000 0.212 220 L C 2.555 179.409 176.870 -0.026 0.000 1.087 220 L CA 1.972 56.837 54.840 0.041 0.000 0.757 220 L CB -0.758 41.383 42.059 0.137 0.000 0.896 220 L HN 0.603 nan 8.230 nan 0.000 0.434 221 S N -0.989 114.516 115.700 -0.324 0.000 2.496 221 S HA -0.030 4.446 4.470 0.010 0.000 0.224 221 S C 1.415 175.616 174.600 -0.664 0.000 0.996 221 S CA 0.115 57.770 58.200 -0.907 0.000 0.927 221 S CB -0.065 62.065 63.200 -1.784 0.000 0.774 221 S HN 0.356 nan 8.310 nan 0.000 0.524 222 K N 1.562 121.763 120.400 -0.331 0.000 2.520 222 K HA 0.362 4.688 4.320 0.010 0.000 0.205 222 K C -0.195 176.379 176.600 -0.044 0.000 1.035 222 K CA -0.082 56.099 56.287 -0.176 0.000 1.188 222 K CB -0.115 32.301 32.500 -0.139 0.000 0.894 222 K HN 0.437 nan 8.250 nan 0.000 0.497 223 L N 1.286 122.519 121.223 0.016 0.000 2.325 223 L HA 0.174 4.520 4.340 0.010 0.000 0.279 223 L C 0.863 177.812 176.870 0.132 0.000 1.054 223 L CA -0.608 54.284 54.840 0.086 0.000 0.804 223 L CB 1.510 43.642 42.059 0.122 0.000 1.200 223 L HN 0.052 nan 8.230 nan 0.000 0.436 224 S N 0.986 116.748 115.700 0.103 0.000 2.554 224 S HA -0.067 4.409 4.470 0.010 0.000 0.290 224 S C 1.340 176.020 174.600 0.133 0.000 1.309 224 S CA -0.174 58.091 58.200 0.109 0.000 1.047 224 S CB 0.728 63.974 63.200 0.076 0.000 0.828 224 S HN 0.726 nan 8.310 nan 0.000 0.509 225 T N 3.624 118.259 114.554 0.134 0.000 2.803 225 T HA -0.089 4.267 4.350 0.010 0.000 0.269 225 T C 0.450 175.215 174.700 0.108 0.000 1.052 225 T CA 1.124 63.302 62.100 0.131 0.000 1.136 225 T CB -0.258 68.678 68.868 0.113 0.000 0.864 225 T HN 0.479 nan 8.240 nan 0.000 0.467 226 L N 1.767 123.042 121.223 0.086 0.000 2.319 226 L HA 0.545 4.891 4.340 0.010 0.000 0.281 226 L C -0.802 176.099 176.870 0.050 0.000 1.005 226 L CA -0.751 54.130 54.840 0.068 0.000 0.828 226 L CB 1.440 43.533 42.059 0.057 0.000 1.227 226 L HN -0.206 nan 8.230 nan 0.000 0.415 227 V N 5.170 125.107 119.914 0.038 0.000 2.488 227 V HA 0.290 4.416 4.120 0.010 0.000 0.277 227 V C -0.009 176.069 176.094 -0.026 0.000 1.046 227 V CA -0.240 62.068 62.300 0.013 0.000 0.986 227 V CB 0.983 32.806 31.823 -0.001 0.000 0.989 227 V HN 0.767 nan 8.190 nan 0.000 0.475 228 E N 3.469 123.655 120.200 -0.023 0.000 2.145 228 E HA 0.522 4.878 4.350 0.010 0.000 0.262 228 E C -0.765 175.808 176.600 -0.045 0.000 0.883 228 E CA -0.411 55.968 56.400 -0.035 0.000 0.748 228 E CB 1.910 31.601 29.700 -0.016 0.000 1.140 228 E HN 0.643 nan 8.360 nan 0.000 0.417 229 T N 1.360 115.873 114.554 -0.068 0.000 2.916 229 T HA 0.495 4.851 4.350 0.010 0.000 0.292 229 T C -0.487 174.186 174.700 -0.045 0.000 1.055 229 T CA -0.623 61.437 62.100 -0.067 0.000 1.009 229 T CB 1.959 70.749 68.868 -0.129 0.000 1.118 229 T HN 0.185 nan 8.240 nan 0.000 0.497 230 T N 2.518 117.058 114.554 -0.024 0.000 2.890 230 T HA 0.477 4.833 4.350 0.010 0.000 0.295 230 T C -1.194 173.505 174.700 -0.001 0.000 0.993 230 T CA -0.486 61.607 62.100 -0.012 0.000 0.979 230 T CB 0.787 69.653 68.868 -0.003 0.000 0.967 230 T HN 0.196 nan 8.240 nan 0.000 0.441 231 L N 4.507 125.728 121.223 -0.002 0.000 2.257 231 L HA 0.475 4.821 4.340 0.010 0.000 0.290 231 L C 0.289 177.164 176.870 0.009 0.000 1.044 231 L CA -0.320 54.524 54.840 0.007 0.000 0.810 231 L CB 0.574 42.632 42.059 -0.002 0.000 1.193 231 L HN 0.507 nan 8.230 nan 0.000 0.425 232 K N 2.566 122.976 120.400 0.016 0.000 2.149 232 K HA 0.098 4.424 4.320 0.010 0.000 0.245 232 K C 1.191 177.796 176.600 0.008 0.000 1.024 232 K CA -0.259 56.036 56.287 0.013 0.000 0.899 232 K CB 0.438 32.948 32.500 0.017 0.000 1.038 232 K HN 0.644 nan 8.250 nan 0.000 0.496 233 E N 0.640 120.843 120.200 0.006 0.000 2.164 233 E HA -0.334 4.022 4.350 0.010 0.000 0.206 233 E C 0.774 177.374 176.600 -0.000 0.000 1.032 233 E CA 2.418 58.820 56.400 0.004 0.000 0.832 233 E CB -0.299 29.403 29.700 0.004 0.000 0.742 233 E HN 0.746 nan 8.360 nan 0.000 0.460 234 T N -2.369 112.184 114.554 -0.002 0.000 3.001 234 T HA 0.189 4.545 4.350 0.010 0.000 0.251 234 T C 0.510 175.200 174.700 -0.016 0.000 1.040 234 T CA -0.255 61.840 62.100 -0.008 0.000 0.985 234 T CB 0.252 69.115 68.868 -0.007 0.000 1.011 234 T HN 0.043 nan 8.240 nan 0.000 0.509 235 E N 2.076 122.270 120.200 -0.010 0.000 2.422 235 E HA 0.346 4.702 4.350 0.010 0.000 0.260 235 E C 0.119 176.698 176.600 -0.034 0.000 1.108 235 E CA 0.027 56.418 56.400 -0.015 0.000 0.943 235 E CB 0.489 30.196 29.700 0.012 0.000 0.961 235 E HN 0.613 nan 8.360 nan 0.000 0.443 236 K N 1.151 121.514 120.400 -0.061 0.000 2.480 236 K HA 0.703 5.029 4.320 0.010 0.000 0.258 236 K C -1.166 175.377 176.600 -0.095 0.000 0.990 236 K CA -0.852 55.379 56.287 -0.095 0.000 0.857 236 K CB 1.747 34.136 32.500 -0.185 0.000 1.384 236 K HN 0.487 nan 8.250 nan 0.000 0.446 237 I N 1.076 121.590 120.570 -0.094 0.000 2.656 237 I HA 0.272 4.448 4.170 0.010 0.000 0.292 237 I C -1.420 174.639 176.117 -0.097 0.000 1.144 237 I CA -0.429 60.818 61.300 -0.088 0.000 1.038 237 I CB 2.733 40.716 38.000 -0.029 0.000 1.244 237 I HN 0.816 nan 8.210 nan 0.000 0.420 238 T N 6.001 120.441 114.554 -0.191 0.000 2.837 238 T HA 0.549 4.905 4.350 0.010 0.000 0.285 238 T C -0.649 173.907 174.700 -0.241 0.000 0.984 238 T CA -0.431 61.566 62.100 -0.172 0.000 1.049 238 T CB 1.741 70.274 68.868 -0.559 0.000 0.947 238 T HN 0.276 nan 8.240 nan 0.000 0.472 239 V N 2.506 122.342 119.914 -0.130 0.000 2.483 239 V HA 0.463 4.589 4.120 0.010 0.000 0.297 239 V C -0.410 175.634 176.094 -0.084 0.000 1.027 239 V CA -0.731 61.503 62.300 -0.111 0.000 0.855 239 V CB 1.496 33.291 31.823 -0.047 0.000 0.995 239 V HN 1.069 nan 8.190 nan 0.000 0.424 240 C N 3.301 122.503 119.300 -0.162 0.000 2.707 240 C HA 0.928 5.394 4.460 0.010 0.000 0.313 240 C C 1.084 176.071 174.990 -0.004 0.000 1.209 240 C CA -0.247 58.721 59.018 -0.084 0.000 1.635 240 C CB 1.513 29.058 27.740 -0.325 0.000 2.206 240 C HN 1.049 nan 8.230 nan 0.000 0.485 241 G N 0.581 109.427 108.800 0.077 0.000 3.134 241 G HA2 0.457 4.423 3.960 0.010 0.000 0.158 241 G HA3 0.457 4.423 3.960 0.010 0.000 0.158 241 G C -0.951 173.939 174.900 -0.016 0.000 1.334 241 G CA -0.261 44.878 45.100 0.064 0.000 1.001 241 G HN 0.738 nan 8.290 nan 0.000 0.600 242 D N 0.097 120.399 120.400 -0.163 0.000 2.548 242 D HA 0.246 4.892 4.640 0.010 0.000 0.231 242 D C 1.313 177.408 176.300 -0.342 0.000 1.142 242 D CA 1.109 54.865 54.000 -0.407 0.000 0.866 242 D CB 1.097 41.515 40.800 -0.638 0.000 1.190 242 D HN 0.434 nan 8.370 nan 0.000 0.469 243 T N -2.673 111.745 114.554 -0.227 0.000 2.964 243 T HA -0.027 4.329 4.350 0.010 0.000 0.250 243 T C 0.522 175.221 174.700 -0.001 0.000 0.982 243 T CA -0.291 61.767 62.100 -0.069 0.000 0.959 243 T CB -0.077 68.821 68.868 0.050 0.000 1.141 243 T HN 0.494 nan 8.240 nan 0.000 0.494 244 H N 2.150 121.187 119.070 -0.055 0.000 2.445 244 H HA -0.179 4.384 4.556 0.012 0.000 0.322 244 H C 1.621 176.960 175.328 0.019 0.000 1.053 244 H CA 1.266 57.286 56.048 -0.047 0.000 1.109 244 H CB -1.806 27.974 29.762 0.031 0.000 1.546 244 H HN 1.005 nan 8.280 nan 0.000 0.397 245 G N 0.374 109.256 108.800 0.137 0.000 2.179 245 G HA2 -0.336 3.630 3.960 0.010 0.000 0.260 245 G HA3 -0.336 3.630 3.960 0.010 0.000 0.260 245 G C 0.512 175.565 174.900 0.256 0.000 0.977 245 G CA 0.365 45.556 45.100 0.153 0.000 0.641 245 G HN 0.587 nan 8.290 nan 0.000 0.533 246 Q N 0.047 119.982 119.800 0.223 0.000 3.184 246 Q HA 0.457 4.803 4.340 0.010 0.000 0.288 246 Q C 1.242 177.373 176.000 0.218 0.000 1.412 246 Q CA -0.551 55.408 55.803 0.259 0.000 0.991 246 Q CB -0.212 28.652 28.738 0.211 0.000 1.688 246 Q HN 0.470 nan 8.270 nan 0.000 0.554 247 F N 0.785 120.776 119.950 0.068 0.000 2.147 247 F HA -0.317 4.215 4.527 0.007 0.000 0.301 247 F C 0.913 176.512 175.800 -0.335 0.000 1.084 247 F CA 1.682 59.575 58.000 -0.178 0.000 1.268 247 F CB 0.013 38.842 39.000 -0.285 0.000 1.009 247 F HN 0.334 nan 8.300 nan 0.000 0.486 248 Y N 0.362 120.497 120.300 -0.274 0.000 2.242 248 Y HA -0.186 4.372 4.550 0.013 0.000 0.291 248 Y C 2.406 178.204 175.900 -0.169 0.000 1.137 248 Y CA 1.519 59.452 58.100 -0.279 0.000 1.181 248 Y CB -0.766 37.623 38.460 -0.118 0.000 0.989 248 Y HN 0.087 nan 8.280 nan 0.000 0.527 249 D N -0.053 120.394 120.400 0.079 0.000 2.269 249 D HA -0.102 4.544 4.640 0.010 0.000 0.208 249 D C 2.098 178.360 176.300 -0.064 0.000 0.963 249 D CA 0.697 54.763 54.000 0.109 0.000 0.864 249 D CB -0.189 40.768 40.800 0.262 0.000 0.936 249 D HN 0.325 nan 8.370 nan 0.000 0.505 250 L N 0.635 121.737 121.223 -0.202 0.000 2.056 250 L HA -0.105 4.241 4.340 0.010 0.000 0.207 250 L C 2.106 178.626 176.870 -0.582 0.000 1.078 250 L CA 1.326 55.939 54.840 -0.379 0.000 0.749 250 L CB -0.440 41.422 42.059 -0.328 0.000 0.901 250 L HN -0.071 nan 8.230 nan 0.000 0.433 251 L N -0.224 120.701 121.223 -0.497 0.000 2.005 251 L HA -0.209 4.137 4.340 0.010 0.000 0.207 251 L C 2.470 179.239 176.870 -0.169 0.000 1.072 251 L CA 1.556 56.235 54.840 -0.269 0.000 0.744 251 L CB -0.898 40.971 42.059 -0.316 0.000 0.895 251 L HN 0.414 nan 8.230 nan 0.000 0.433 252 N N 0.894 119.505 118.700 -0.147 0.000 2.069 252 N HA -0.263 4.483 4.740 0.010 0.000 0.196 252 N C 1.737 177.103 175.510 -0.240 0.000 1.024 252 N CA 1.779 54.767 53.050 -0.103 0.000 0.869 252 N CB -0.279 38.212 38.487 0.007 0.000 1.035 252 N HN 0.233 nan 8.380 nan 0.000 0.434 253 I N -0.489 119.812 120.570 -0.447 0.000 2.087 253 I HA -0.353 3.823 4.170 0.010 0.000 0.240 253 I C 1.697 177.616 176.117 -0.330 0.000 1.054 253 I CA 1.368 62.303 61.300 -0.608 0.000 1.311 253 I CB -0.468 37.128 38.000 -0.673 0.000 1.024 253 I HN 0.101 nan 8.210 nan 0.000 0.402 254 F N 1.097 120.949 119.950 -0.164 0.000 2.202 254 F HA -0.189 4.346 4.527 0.013 0.000 0.301 254 F C 2.549 178.303 175.800 -0.077 0.000 1.082 254 F CA 1.181 59.114 58.000 -0.113 0.000 1.313 254 F CB -0.977 37.947 39.000 -0.126 0.000 1.024 254 F HN 0.204 nan 8.300 nan 0.000 0.495 255 E N -0.114 120.154 120.200 0.113 0.000 2.204 255 E HA -0.132 4.224 4.350 0.010 0.000 0.194 255 E C 2.201 178.829 176.600 0.046 0.000 0.989 255 E CA 0.921 57.364 56.400 0.072 0.000 0.824 255 E CB -0.249 29.478 29.700 0.046 0.000 0.756 255 E HN 0.409 nan 8.360 nan 0.000 0.477 256 L N 0.110 121.340 121.223 0.012 0.000 2.298 256 L HA 0.031 4.377 4.340 0.010 0.000 0.209 256 L C 1.995 178.889 176.870 0.040 0.000 1.084 256 L CA 0.655 55.512 54.840 0.029 0.000 0.816 256 L CB 0.044 42.124 42.059 0.035 0.000 0.967 256 L HN 0.048 nan 8.230 nan 0.000 0.460 257 N N -0.300 118.403 118.700 0.004 0.000 2.197 257 N HA 0.210 4.956 4.740 0.010 0.000 0.201 257 N C 0.213 175.759 175.510 0.061 0.000 1.148 257 N CA 0.718 53.770 53.050 0.003 0.000 0.883 257 N CB 1.028 39.380 38.487 -0.225 0.000 1.012 257 N HN 0.232 nan 8.380 nan 0.000 0.507 258 G N 0.224 109.083 108.800 0.099 0.000 2.629 258 G HA2 -0.120 3.846 3.960 0.010 0.000 0.686 258 G HA3 -0.120 3.846 3.960 0.010 0.000 0.686 258 G C -0.924 174.044 174.900 0.114 0.000 1.232 258 G CA -0.537 44.612 45.100 0.082 0.000 0.803 258 G HN 0.188 nan 8.290 nan 0.000 0.638 259 L N 1.634 122.822 121.223 -0.058 0.000 2.464 259 L HA 0.379 4.726 4.340 0.010 0.000 0.264 259 L C -1.506 175.232 176.870 -0.221 0.000 1.199 259 L CA -1.578 53.067 54.840 -0.325 0.000 0.818 259 L CB 0.593 42.488 42.059 -0.273 0.000 1.102 259 L HN 0.361 nan 8.230 nan 0.000 0.473 260 P HA 0.173 nan 4.420 nan 0.000 0.272 260 P C -0.911 176.166 177.300 -0.371 0.000 1.230 260 P CA -0.102 62.897 63.100 -0.169 0.000 0.788 260 P CB 1.249 32.689 31.700 -0.434 0.000 0.949 261 S N -0.382 114.973 115.700 -0.575 0.000 2.688 261 S HA 0.168 4.644 4.470 0.010 0.000 0.266 261 S C -0.016 174.160 174.600 -0.706 0.000 1.061 261 S CA -0.714 56.847 58.200 -1.065 0.000 0.844 261 S CB 0.093 63.016 63.200 -0.460 0.000 1.103 261 S HN 0.190 nan 8.310 nan 0.000 0.471 262 E N 1.031 120.845 120.200 -0.643 0.000 2.516 262 E HA 0.110 4.466 4.350 0.010 0.000 0.199 262 E C 1.145 177.423 176.600 -0.538 0.000 1.069 262 E CA 1.129 57.057 56.400 -0.785 0.000 0.876 262 E CB -0.216 28.999 29.700 -0.808 0.000 0.843 262 E HN 0.761 nan 8.360 nan 0.000 0.530 263 T N -3.106 111.267 114.554 -0.302 0.000 3.288 263 T HA 0.195 4.551 4.350 0.010 0.000 0.293 263 T C 0.198 174.823 174.700 -0.126 0.000 1.008 263 T CA -0.661 61.335 62.100 -0.173 0.000 0.929 263 T CB -0.320 68.469 68.868 -0.131 0.000 1.152 263 T HN 0.045 nan 8.240 nan 0.000 0.517 264 N N 1.976 120.606 118.700 -0.117 0.000 2.700 264 N HA 0.223 4.969 4.740 0.010 0.000 0.242 264 N C -3.251 172.258 175.510 -0.001 0.000 1.541 264 N CA -1.061 51.938 53.050 -0.085 0.000 0.764 264 N CB 1.754 40.201 38.487 -0.066 0.000 1.319 264 N HN 0.174 nan 8.380 nan 0.000 0.518 265 P HA 0.236 nan 4.420 nan 0.000 0.279 265 P C -1.316 176.031 177.300 0.078 0.000 1.252 265 P CA 0.040 63.238 63.100 0.164 0.000 0.811 265 P CB 1.055 32.893 31.700 0.230 0.000 1.035 266 Y N 0.078 120.371 120.300 -0.012 0.000 2.446 266 Y HA 0.418 4.972 4.550 0.007 0.000 0.345 266 Y C 0.349 176.128 175.900 -0.201 0.000 0.984 266 Y CA -0.742 57.233 58.100 -0.208 0.000 1.058 266 Y CB 1.710 39.953 38.460 -0.361 0.000 1.220 266 Y HN 0.104 nan 8.280 nan 0.000 0.455 267 I N 3.736 124.257 120.570 -0.081 0.000 2.378 267 I HA 0.270 4.446 4.170 0.010 0.000 0.291 267 I C -1.153 174.912 176.117 -0.086 0.000 0.992 267 I CA -0.864 60.435 61.300 -0.003 0.000 1.154 267 I CB 1.045 39.053 38.000 0.014 0.000 1.315 267 I HN 0.444 nan 8.210 nan 0.000 0.448 268 F N 4.153 124.132 119.950 0.048 0.000 2.361 268 F HA 0.289 4.820 4.527 0.006 0.000 0.364 268 F C 1.129 177.057 175.800 0.214 0.000 1.117 268 F CA -0.567 57.535 58.000 0.170 0.000 1.071 268 F CB 0.567 39.730 39.000 0.272 0.000 1.188 268 F HN 0.399 nan 8.300 nan 0.000 0.464 269 N N 3.379 122.200 118.700 0.201 0.000 3.210 269 N HA 0.242 4.988 4.740 0.010 0.000 0.314 269 N C 0.573 176.064 175.510 -0.031 0.000 1.291 269 N CA 0.714 53.826 53.050 0.103 0.000 1.202 269 N CB -0.469 38.066 38.487 0.080 0.000 1.475 269 N HN 0.868 nan 8.380 nan 0.000 0.554 270 G N 1.135 109.700 108.800 -0.392 0.000 2.806 270 G HA2 -0.285 3.681 3.960 0.010 0.000 0.236 270 G HA3 -0.285 3.681 3.960 0.010 0.000 0.236 270 G C -0.554 173.727 174.900 -1.031 0.000 1.387 270 G CA -0.134 44.259 45.100 -1.178 0.000 0.884 270 G HN 0.556 nan 8.290 nan 0.000 0.560 271 D N -1.813 117.884 120.400 -1.172 0.000 2.828 271 D HA -0.143 4.503 4.640 0.010 0.000 0.241 271 D C 0.937 176.722 176.300 -0.858 0.000 1.142 271 D CA 1.533 54.946 54.000 -0.978 0.000 0.755 271 D CB -1.252 38.979 40.800 -0.948 0.000 1.014 271 D HN 0.591 nan 8.370 nan 0.000 0.420 272 F N -1.107 118.573 119.950 -0.449 0.000 2.569 272 F HA 0.096 4.632 4.527 0.015 0.000 0.295 272 F C 1.716 177.322 175.800 -0.323 0.000 1.115 272 F CA 0.068 57.854 58.000 -0.358 0.000 1.450 272 F CB -0.086 38.707 39.000 -0.346 0.000 1.107 272 F HN 0.121 nan 8.300 nan 0.000 0.563 273 V N -3.327 116.456 119.914 -0.218 0.000 3.103 273 V HA 0.670 4.796 4.120 0.010 0.000 0.318 273 V C -0.843 175.244 176.094 -0.012 0.000 1.114 273 V CA -1.239 60.915 62.300 -0.243 0.000 1.020 273 V CB 1.739 33.136 31.823 -0.709 0.000 1.085 273 V HN 0.090 nan 8.190 nan 0.000 0.446 274 D N 0.509 120.960 120.400 0.085 0.000 10.671 274 D HA -0.049 4.597 4.640 0.010 0.000 0.320 274 D C 0.715 177.044 176.300 0.050 0.000 3.127 274 D CA 0.577 54.679 54.000 0.169 0.000 2.772 274 D CB -0.107 40.852 40.800 0.265 0.000 1.214 274 D HN 0.988 nan 8.370 nan 0.000 0.940 275 R N -1.437 119.108 120.500 0.074 0.000 2.147 275 R HA -0.180 4.166 4.340 0.010 0.000 0.158 275 R C 1.003 177.275 176.300 -0.046 0.000 0.870 275 R CA 1.930 58.006 56.100 -0.041 0.000 1.862 275 R CB -1.737 28.390 30.300 -0.289 0.000 0.805 275 R HN 0.620 nan 8.270 nan 0.000 0.659 276 G N -0.009 108.788 108.800 -0.006 0.000 2.467 276 G HA2 0.313 4.279 3.960 0.010 0.000 0.257 276 G HA3 0.313 4.279 3.960 0.010 0.000 0.257 276 G C 0.527 175.390 174.900 -0.062 0.000 1.227 276 G CA 0.168 45.261 45.100 -0.013 0.000 0.835 276 G HN 0.168 nan 8.290 nan 0.000 0.556 277 S N 0.154 115.687 115.700 -0.278 0.000 2.671 277 S HA 0.166 4.642 4.470 0.010 0.000 0.220 277 S C -0.240 173.964 174.600 -0.660 0.000 0.951 277 S CA 0.059 58.025 58.200 -0.390 0.000 0.932 277 S CB -0.210 62.719 63.200 -0.451 0.000 0.777 277 S HN 0.472 nan 8.310 nan 0.000 0.508 278 F N 0.211 120.220 119.950 0.097 0.000 2.623 278 F HA 0.400 4.933 4.527 0.009 0.000 0.361 278 F C 1.209 176.971 175.800 -0.064 0.000 1.469 278 F CA -0.692 57.303 58.000 -0.008 0.000 1.126 278 F CB -0.082 38.976 39.000 0.096 0.000 1.221 278 F HN -0.097 nan 8.300 nan 0.000 0.536 279 S N -0.523 115.198 115.700 0.035 0.000 2.436 279 S HA -0.053 4.423 4.470 0.010 0.000 0.228 279 S C 2.171 176.787 174.600 0.027 0.000 1.014 279 S CA 0.605 58.829 58.200 0.040 0.000 0.950 279 S CB 0.118 63.389 63.200 0.118 0.000 0.784 279 S HN 0.322 nan 8.310 nan 0.000 0.504 280 V N 1.852 121.768 119.914 0.004 0.000 2.379 280 V HA -0.130 3.996 4.120 0.010 0.000 0.245 280 V C 2.281 178.242 176.094 -0.222 0.000 1.044 280 V CA 1.648 63.952 62.300 0.007 0.000 1.036 280 V CB -0.614 31.179 31.823 -0.051 0.000 0.664 280 V HN 0.329 nan 8.190 nan 0.000 0.453 281 E N 0.150 119.983 120.200 -0.611 0.000 2.049 281 E HA -0.211 4.145 4.350 0.010 0.000 0.198 281 E C 2.147 178.271 176.600 -0.793 0.000 1.007 281 E CA 1.710 57.289 56.400 -1.367 0.000 0.809 281 E CB -0.787 27.827 29.700 -1.810 0.000 0.749 281 E HN 0.399 nan 8.360 nan 0.000 0.450 282 V N 0.698 120.431 119.914 -0.303 0.000 2.250 282 V HA -0.288 3.838 4.120 0.010 0.000 0.250 282 V C 2.242 178.284 176.094 -0.087 0.000 1.060 282 V CA 1.976 64.276 62.300 0.001 0.000 1.030 282 V CB -0.488 31.362 31.823 0.044 0.000 0.643 282 V HN 0.244 nan 8.190 nan 0.000 0.445 283 I N -0.916 119.573 120.570 -0.135 0.000 2.406 283 I HA -0.095 4.081 4.170 0.010 0.000 0.249 283 I C 1.992 178.006 176.117 -0.173 0.000 1.122 283 I CA 1.466 62.620 61.300 -0.244 0.000 1.431 283 I CB -0.203 37.692 38.000 -0.174 0.000 1.087 283 I HN 0.161 nan 8.210 nan 0.000 0.424 284 L N -0.669 120.628 121.223 0.123 0.000 2.156 284 L HA -0.124 4.222 4.340 0.010 0.000 0.208 284 L C 2.331 179.322 176.870 0.201 0.000 1.095 284 L CA 1.256 56.262 54.840 0.276 0.000 0.770 284 L CB -1.116 41.196 42.059 0.422 0.000 0.914 284 L HN 0.162 nan 8.230 nan 0.000 0.439 285 T N 0.622 115.282 114.554 0.178 0.000 2.622 285 T HA -0.191 4.165 4.350 0.010 0.000 0.266 285 T C 1.990 176.789 174.700 0.165 0.000 1.047 285 T CA 1.315 63.541 62.100 0.209 0.000 1.159 285 T CB -0.332 68.788 68.868 0.420 0.000 0.863 285 T HN 0.148 nan 8.240 nan 0.000 0.422 286 L N -0.071 121.202 121.223 0.084 0.000 1.976 286 L HA -0.196 4.150 4.340 0.010 0.000 0.223 286 L C 2.484 179.413 176.870 0.098 0.000 1.081 286 L CA 1.777 56.623 54.840 0.009 0.000 0.784 286 L CB -0.751 41.062 42.059 -0.410 0.000 0.896 286 L HN 0.219 nan 8.230 nan 0.000 0.438 287 F N 0.188 120.170 119.950 0.053 0.000 2.202 287 F HA -0.123 4.410 4.527 0.009 0.000 0.301 287 F C 2.425 178.209 175.800 -0.028 0.000 1.082 287 F CA 1.019 59.048 58.000 0.048 0.000 1.313 287 F CB -1.613 37.431 39.000 0.074 0.000 1.024 287 F HN 0.053 nan 8.300 nan 0.000 0.495 288 G N -0.746 108.124 108.800 0.116 0.000 2.433 288 G HA2 -0.256 3.710 3.960 0.010 0.000 0.216 288 G HA3 -0.256 3.710 3.960 0.010 0.000 0.216 288 G C 1.578 176.283 174.900 -0.325 0.000 1.186 288 G CA 0.469 45.518 45.100 -0.085 0.000 0.779 288 G HN 0.255 nan 8.290 nan 0.000 0.543 289 F N 1.117 120.831 119.950 -0.393 0.000 2.333 289 F HA 0.045 4.572 4.527 0.001 0.000 0.300 289 F C 2.485 177.918 175.800 -0.611 0.000 1.083 289 F CA 1.292 58.837 58.000 -0.757 0.000 1.395 289 F CB -0.034 38.048 39.000 -1.529 0.000 1.056 289 F HN 0.064 nan 8.300 nan 0.000 0.529 290 K N 0.980 121.319 120.400 -0.103 0.000 2.062 290 K HA -0.052 4.274 4.320 0.010 0.000 0.205 290 K C 1.908 178.547 176.600 0.064 0.000 1.051 290 K CA 1.313 57.709 56.287 0.182 0.000 0.941 290 K CB -0.762 31.933 32.500 0.324 0.000 0.719 290 K HN 0.268 nan 8.250 nan 0.000 0.440 291 L N 0.155 121.366 121.223 -0.020 0.000 2.083 291 L HA -0.154 4.192 4.340 0.010 0.000 0.209 291 L C 2.296 179.078 176.870 -0.146 0.000 1.083 291 L CA 0.824 55.615 54.840 -0.081 0.000 0.752 291 L CB -0.351 41.645 42.059 -0.105 0.000 0.899 291 L HN 0.175 nan 8.230 nan 0.000 0.433 292 L N -1.432 119.632 121.223 -0.265 0.000 2.162 292 L HA -0.080 4.266 4.340 0.010 0.000 0.205 292 L C 0.121 176.629 176.870 -0.602 0.000 1.086 292 L CA 1.386 55.926 54.840 -0.500 0.000 0.778 292 L CB 0.084 41.701 42.059 -0.737 0.000 0.928 292 L HN 0.101 nan 8.230 nan 0.000 0.446 293 Y N -0.516 119.826 120.300 0.070 0.000 2.562 293 Y HA 0.388 4.945 4.550 0.011 0.000 0.363 293 Y C -1.768 174.235 175.900 0.173 0.000 0.991 293 Y CA -2.856 55.339 58.100 0.158 0.000 1.121 293 Y CB -0.289 38.309 38.460 0.230 0.000 1.159 293 Y HN 0.069 nan 8.280 nan 0.000 0.651 294 P HA -0.160 nan 4.420 nan 0.000 0.217 294 P C 0.527 177.858 177.300 0.052 0.000 1.148 294 P CA 1.713 64.883 63.100 0.117 0.000 0.828 294 P CB 0.583 32.324 31.700 0.068 0.000 0.783 295 D N -2.510 117.917 120.400 0.046 0.000 2.369 295 D HA 0.033 4.679 4.640 0.010 0.000 0.211 295 D C 0.503 176.561 176.300 -0.403 0.000 1.077 295 D CA 0.399 54.325 54.000 -0.123 0.000 0.842 295 D CB -0.042 40.644 40.800 -0.189 0.000 0.947 295 D HN 0.404 nan 8.370 nan 0.000 0.509 296 H N -1.080 118.017 119.070 0.045 0.000 2.785 296 H HA 0.247 4.796 4.556 -0.012 0.000 0.268 296 H C -0.947 174.411 175.328 0.051 0.000 1.153 296 H CA -0.205 55.889 56.048 0.076 0.000 1.111 296 H CB 0.595 30.425 29.762 0.113 0.000 1.633 296 H HN -0.089 nan 8.280 nan 0.000 0.576 297 F N 1.300 121.058 119.950 -0.320 0.000 2.730 297 F HA 0.332 4.862 4.527 0.005 0.000 0.335 297 F C -1.450 174.237 175.800 -0.189 0.000 1.212 297 F CA -0.691 57.311 58.000 0.003 0.000 1.016 297 F CB 0.766 39.898 39.000 0.220 0.000 1.290 297 F HN 0.047 nan 8.300 nan 0.000 0.495 298 H N 5.816 124.867 119.070 -0.032 0.000 2.489 298 H HA 0.611 5.178 4.556 0.019 0.000 0.343 298 H C -0.872 174.529 175.328 0.122 0.000 1.086 298 H CA -0.719 55.387 56.048 0.097 0.000 1.198 298 H CB 1.902 31.715 29.762 0.084 0.000 1.490 298 H HN 0.461 nan 8.280 nan 0.000 0.504 299 L N 4.901 126.342 121.223 0.364 0.000 2.296 299 L HA 0.461 4.807 4.340 0.010 0.000 0.286 299 L C -0.761 176.362 176.870 0.422 0.000 1.023 299 L CA -0.584 54.504 54.840 0.413 0.000 0.812 299 L CB 1.094 43.373 42.059 0.366 0.000 1.223 299 L HN 0.413 nan 8.230 nan 0.000 0.421 300 L N 2.851 124.309 121.223 0.392 0.000 2.341 300 L HA 0.583 4.929 4.340 0.010 0.000 0.267 300 L C 0.043 176.970 176.870 0.096 0.000 1.009 300 L CA -0.844 54.122 54.840 0.210 0.000 0.819 300 L CB 2.157 44.290 42.059 0.123 0.000 1.323 300 L HN 0.547 nan 8.230 nan 0.000 0.425 301 R N 0.451 120.966 120.500 0.026 0.000 2.442 301 R HA 0.333 4.679 4.340 0.010 0.000 0.291 301 R C 0.261 176.324 176.300 -0.395 0.000 1.069 301 R CA 0.092 56.118 56.100 -0.124 0.000 1.022 301 R CB 0.909 31.183 30.300 -0.044 0.000 0.976 301 R HN 0.888 nan 8.270 nan 0.000 0.443 302 G N 1.596 109.961 108.800 -0.724 0.000 2.563 302 G HA2 -0.087 3.879 3.960 0.010 0.000 0.283 302 G HA3 -0.087 3.879 3.960 0.010 0.000 0.283 302 G C 0.691 175.125 174.900 -0.777 0.000 1.309 302 G CA -0.473 43.997 45.100 -1.050 0.000 1.022 302 G HN 0.870 nan 8.290 nan 0.000 0.501 303 N N -1.403 116.758 118.700 -0.898 0.000 2.457 303 N HA -0.102 4.644 4.740 0.010 0.000 0.180 303 N C 1.186 176.427 175.510 -0.447 0.000 1.050 303 N CA 0.856 53.482 53.050 -0.707 0.000 0.906 303 N CB -0.257 37.431 38.487 -1.331 0.000 0.968 303 N HN 0.676 nan 8.380 nan 0.000 0.445 304 H N 0.242 119.037 119.070 -0.458 0.000 2.535 304 H HA 0.105 4.667 4.556 0.009 0.000 0.273 304 H C 0.002 175.159 175.328 -0.285 0.000 0.983 304 H CA 0.282 56.193 56.048 -0.229 0.000 1.238 304 H CB 0.447 30.162 29.762 -0.080 0.000 1.412 304 H HN 0.253 nan 8.280 nan 0.000 0.562 305 E N 1.912 121.850 120.200 -0.436 0.000 2.614 305 E HA 0.029 4.385 4.350 0.010 0.000 0.321 305 E C -0.076 176.460 176.600 -0.105 0.000 1.354 305 E CA 0.028 56.037 56.400 -0.651 0.000 1.469 305 E CB -0.432 28.667 29.700 -1.001 0.000 1.197 305 E HN 0.385 nan 8.360 nan 0.000 0.497 306 T N -3.277 111.348 114.554 0.119 0.000 2.942 306 T HA 0.190 4.546 4.350 0.010 0.000 0.327 306 T C 0.233 175.121 174.700 0.315 0.000 1.360 306 T CA -1.009 61.222 62.100 0.218 0.000 1.055 306 T CB 1.443 70.403 68.868 0.152 0.000 1.261 306 T HN -0.202 nan 8.240 nan 0.000 0.485 307 D N 1.196 121.791 120.400 0.325 0.000 2.203 307 D HA -0.123 4.523 4.640 0.010 0.000 0.199 307 D C 1.592 178.069 176.300 0.295 0.000 0.997 307 D CA 1.466 55.687 54.000 0.370 0.000 0.863 307 D CB -0.119 40.848 40.800 0.277 0.000 0.928 307 D HN 0.524 nan 8.370 nan 0.000 0.458 308 N N -0.703 118.136 118.700 0.232 0.000 2.173 308 N HA -0.025 4.721 4.740 0.010 0.000 0.184 308 N C 1.715 177.346 175.510 0.201 0.000 1.025 308 N CA 0.657 53.822 53.050 0.192 0.000 0.852 308 N CB -0.070 38.530 38.487 0.189 0.000 0.998 308 N HN 0.031 nan 8.380 nan 0.000 0.427 309 M N 0.825 120.559 119.600 0.223 0.000 2.080 309 M HA -0.109 4.377 4.480 0.010 0.000 0.260 309 M C 1.575 178.094 176.300 0.365 0.000 1.068 309 M CA 1.303 56.763 55.300 0.267 0.000 1.109 309 M CB -1.553 30.936 32.600 -0.187 0.000 1.342 309 M HN 0.266 nan 8.290 nan 0.000 0.405 310 N N 0.149 119.062 118.700 0.355 0.000 2.060 310 N HA -0.217 4.529 4.740 0.010 0.000 0.195 310 N C 1.545 177.170 175.510 0.192 0.000 1.028 310 N CA 1.268 54.564 53.050 0.410 0.000 0.861 310 N CB -0.148 38.722 38.487 0.639 0.000 1.029 310 N HN 0.457 nan 8.380 nan 0.000 0.428 311 Q N 0.310 120.182 119.800 0.119 0.000 2.291 311 Q HA -0.050 4.297 4.340 0.010 0.000 0.206 311 Q C 1.780 177.755 176.000 -0.042 0.000 0.976 311 Q CA 0.981 56.785 55.803 0.001 0.000 0.875 311 Q CB -0.018 28.731 28.738 0.019 0.000 0.927 311 Q HN 0.615 nan 8.270 nan 0.000 0.450 312 I N -2.097 118.424 120.570 -0.082 0.000 3.565 312 I HA -0.055 4.121 4.170 0.010 0.000 0.287 312 I C 0.844 176.745 176.117 -0.360 0.000 1.193 312 I CA 0.244 61.371 61.300 -0.288 0.000 1.402 312 I CB 0.188 37.847 38.000 -0.567 0.000 1.284 312 I HN -0.024 nan 8.210 nan 0.000 0.454 313 Y N 1.106 121.492 120.300 0.144 0.000 2.461 313 Y HA 0.379 4.935 4.550 0.010 0.000 0.277 313 Y C 1.692 177.687 175.900 0.158 0.000 1.182 313 Y CA 0.458 58.656 58.100 0.163 0.000 1.276 313 Y CB 0.318 38.943 38.460 0.275 0.000 1.087 313 Y HN 0.273 nan 8.280 nan 0.000 0.519 314 G N -1.213 107.730 108.800 0.238 0.000 2.545 314 G HA2 -0.311 3.655 3.960 0.010 0.000 0.195 314 G HA3 -0.311 3.655 3.960 0.010 0.000 0.195 314 G C 0.974 176.023 174.900 0.248 0.000 1.009 314 G CA 0.079 45.307 45.100 0.212 0.000 0.703 314 G HN 0.208 nan 8.290 nan 0.000 0.479 315 F N 2.190 122.206 119.950 0.109 0.000 2.120 315 F HA 0.011 4.544 4.527 0.009 0.000 0.300 315 F C 2.230 178.011 175.800 -0.032 0.000 1.095 315 F CA 2.547 60.586 58.000 0.065 0.000 1.249 315 F CB -0.066 39.052 39.000 0.196 0.000 0.995 315 F HN 0.457 nan 8.300 nan 0.000 0.480 316 E N -0.940 119.150 120.200 -0.183 0.000 2.122 316 E HA -0.006 4.350 4.350 0.010 0.000 0.190 316 E C 2.474 178.848 176.600 -0.377 0.000 0.977 316 E CA 0.742 56.787 56.400 -0.592 0.000 0.820 316 E CB -0.550 28.742 29.700 -0.681 0.000 0.770 316 E HN 0.407 nan 8.360 nan 0.000 0.462 317 G N 1.239 109.937 108.800 -0.169 0.000 2.418 317 G HA2 -0.323 3.643 3.960 0.010 0.000 0.217 317 G HA3 -0.323 3.643 3.960 0.010 0.000 0.217 317 G C 1.433 176.286 174.900 -0.078 0.000 1.158 317 G CA 0.893 45.959 45.100 -0.055 0.000 0.771 317 G HN 0.408 nan 8.290 nan 0.000 0.545 318 E N -0.167 119.933 120.200 -0.167 0.000 2.106 318 E HA -0.076 4.280 4.350 0.010 0.000 0.192 318 E C 2.485 178.802 176.600 -0.473 0.000 0.984 318 E CA 0.949 57.049 56.400 -0.500 0.000 0.806 318 E CB -0.046 29.354 29.700 -0.501 0.000 0.750 318 E HN 0.260 nan 8.360 nan 0.000 0.458 319 V N 1.054 120.697 119.914 -0.451 0.000 2.273 319 V HA -0.194 3.932 4.120 0.010 0.000 0.242 319 V C 2.180 178.186 176.094 -0.147 0.000 1.035 319 V CA 1.920 64.024 62.300 -0.326 0.000 1.013 319 V CB -0.439 31.160 31.823 -0.373 0.000 0.652 319 V HN 0.213 nan 8.190 nan 0.000 0.452 320 K N 0.253 120.577 120.400 -0.127 0.000 2.259 320 K HA -0.274 4.052 4.320 0.010 0.000 0.206 320 K C 1.938 178.511 176.600 -0.044 0.000 1.044 320 K CA 1.764 58.019 56.287 -0.053 0.000 0.931 320 K CB -0.353 32.111 32.500 -0.060 0.000 0.726 320 K HN 0.536 nan 8.250 nan 0.000 0.467 321 A N 0.210 122.978 122.820 -0.087 0.000 2.081 321 A HA -0.014 4.312 4.320 0.010 0.000 0.214 321 A C 1.572 179.097 177.584 -0.099 0.000 1.158 321 A CA 0.803 52.818 52.037 -0.038 0.000 0.724 321 A CB 0.183 19.249 19.000 0.110 0.000 0.826 321 A HN 0.140 nan 8.150 nan 0.000 0.463 322 K N -2.519 117.751 120.400 -0.217 0.000 2.350 322 K HA 0.248 4.574 4.320 0.010 0.000 0.196 322 K C 0.376 176.729 176.600 -0.413 0.000 1.084 322 K CA 0.390 56.466 56.287 -0.352 0.000 0.967 322 K CB 0.266 32.454 32.500 -0.520 0.000 0.950 322 K HN 0.450 nan 8.250 nan 0.000 0.512 323 Y N 0.124 120.423 120.300 -0.003 0.000 2.502 323 Y HA 0.238 4.795 4.550 0.011 0.000 0.106 323 Y C 0.837 176.746 175.900 0.014 0.000 0.968 323 Y CA -0.251 57.860 58.100 0.020 0.000 1.766 323 Y CB 0.078 38.573 38.460 0.058 0.000 1.112 323 Y HN -0.093 nan 8.280 nan 0.000 0.272 324 T N -2.834 111.855 114.554 0.224 0.000 2.711 324 T HA 0.634 4.990 4.350 0.010 0.000 0.302 324 T C 0.508 175.290 174.700 0.137 0.000 1.373 324 T CA -0.244 61.932 62.100 0.127 0.000 1.000 324 T CB 1.127 70.058 68.868 0.105 0.000 1.483 324 T HN 0.469 nan 8.240 nan 0.000 0.499 325 A N 0.277 123.163 122.820 0.111 0.000 1.858 325 A HA -0.027 4.299 4.320 0.010 0.000 0.216 325 A C 2.296 179.984 177.584 0.173 0.000 1.190 325 A CA 2.017 54.138 52.037 0.141 0.000 0.617 325 A CB -1.434 17.627 19.000 0.101 0.000 0.827 325 A HN 0.901 nan 8.150 nan 0.000 0.443 326 Q N -1.736 118.132 119.800 0.112 0.000 2.065 326 Q HA -0.340 4.006 4.340 0.010 0.000 0.213 326 Q C 2.157 178.212 176.000 0.091 0.000 1.012 326 Q CA 2.373 58.228 55.803 0.088 0.000 0.876 326 Q CB -0.331 28.443 28.738 0.059 0.000 0.954 326 Q HN 0.665 nan 8.270 nan 0.000 0.413 327 M N -0.475 119.191 119.600 0.110 0.000 2.108 327 M HA -0.224 4.262 4.480 0.010 0.000 0.261 327 M C 1.817 178.234 176.300 0.195 0.000 1.066 327 M CA 1.605 56.964 55.300 0.098 0.000 1.107 327 M CB -0.581 32.088 32.600 0.115 0.000 1.356 327 M HN 0.302 nan 8.290 nan 0.000 0.406 328 Y N 1.316 121.700 120.300 0.140 0.000 2.151 328 Y HA -0.267 4.290 4.550 0.012 0.000 0.284 328 Y C 1.944 177.918 175.900 0.122 0.000 1.166 328 Y CA 2.418 60.591 58.100 0.121 0.000 1.163 328 Y CB -0.369 38.098 38.460 0.013 0.000 0.974 328 Y HN 0.432 nan 8.280 nan 0.000 0.511 329 E N -0.704 119.456 120.200 -0.067 0.000 2.158 329 E HA -0.133 4.223 4.350 0.010 0.000 0.191 329 E C 2.165 178.655 176.600 -0.184 0.000 0.982 329 E CA 0.813 57.100 56.400 -0.188 0.000 0.823 329 E CB -0.496 29.192 29.700 -0.020 0.000 0.766 329 E HN 0.417 nan 8.360 nan 0.000 0.468 330 L N 0.800 121.949 121.223 -0.124 0.000 2.012 330 L HA -0.141 4.205 4.340 0.010 0.000 0.210 330 L C 2.117 178.830 176.870 -0.262 0.000 1.073 330 L CA 1.529 56.260 54.840 -0.182 0.000 0.748 330 L CB -0.858 41.081 42.059 -0.200 0.000 0.891 330 L HN -0.082 nan 8.230 nan 0.000 0.431 331 F N -0.509 119.258 119.950 -0.305 0.000 2.154 331 F HA -0.279 4.254 4.527 0.011 0.000 0.301 331 F C 2.978 178.359 175.800 -0.699 0.000 1.087 331 F CA 1.870 59.594 58.000 -0.459 0.000 1.274 331 F CB -1.037 37.807 39.000 -0.260 0.000 1.009 331 F HN 0.221 nan 8.300 nan 0.000 0.485 332 S N -0.413 115.057 115.700 -0.383 0.000 2.345 332 S HA -0.185 4.291 4.470 0.010 0.000 0.220 332 S C 2.005 176.580 174.600 -0.041 0.000 1.031 332 S CA 1.497 59.560 58.200 -0.228 0.000 0.996 332 S CB -0.325 62.703 63.200 -0.286 0.000 0.882 332 S HN 0.471 nan 8.310 nan 0.000 0.445 333 E N 0.198 120.355 120.200 -0.070 0.000 2.130 333 E HA -0.136 4.220 4.350 0.010 0.000 0.196 333 E C 2.097 178.754 176.600 0.095 0.000 0.998 333 E CA 1.523 57.927 56.400 0.006 0.000 0.806 333 E CB -0.267 29.430 29.700 -0.005 0.000 0.738 333 E HN 0.395 nan 8.360 nan 0.000 0.459 334 V N 0.816 120.737 119.914 0.011 0.000 2.307 334 V HA -0.222 3.904 4.120 0.010 0.000 0.245 334 V C 2.010 178.303 176.094 0.331 0.000 1.045 334 V CA 1.501 63.858 62.300 0.095 0.000 1.024 334 V CB -0.517 31.233 31.823 -0.121 0.000 0.651 334 V HN 0.165 nan 8.190 nan 0.000 0.449 335 F N 0.992 121.097 119.950 0.259 0.000 2.126 335 F HA -0.147 4.383 4.527 0.007 0.000 0.299 335 F C 2.409 178.307 175.800 0.164 0.000 1.096 335 F CA 1.195 59.360 58.000 0.275 0.000 1.255 335 F CB -1.055 38.088 39.000 0.239 0.000 0.997 335 F HN 0.293 nan 8.300 nan 0.000 0.479 336 E N -2.187 118.170 120.200 0.262 0.000 2.501 336 E HA -0.242 4.115 4.350 0.010 0.000 0.203 336 E C 1.334 177.835 176.600 -0.166 0.000 1.072 336 E CA 0.876 57.277 56.400 0.001 0.000 0.885 336 E CB -0.412 29.199 29.700 -0.149 0.000 0.813 336 E HN 0.547 nan 8.360 nan 0.000 0.556 337 W N 0.045 121.444 121.300 0.165 0.000 2.975 337 W HA 0.244 4.917 4.660 0.022 0.000 0.316 337 W C 0.153 176.758 176.519 0.143 0.000 1.131 337 W CA -0.710 56.706 57.345 0.118 0.000 1.624 337 W CB 0.570 30.073 29.460 0.071 0.000 1.038 337 W HN -0.125 nan 8.180 nan 0.000 0.571 338 L N 3.630 125.096 121.223 0.406 0.000 2.706 338 L HA -0.060 4.286 4.340 0.010 0.000 0.282 338 L C -1.749 175.275 176.870 0.256 0.000 1.219 338 L CA -0.967 54.079 54.840 0.342 0.000 0.935 338 L CB -0.055 42.209 42.059 0.341 0.000 1.204 338 L HN -0.417 nan 8.230 nan 0.000 0.491 339 P HA -0.044 nan 4.420 nan 0.000 0.268 339 P C 0.558 177.942 177.300 0.140 0.000 1.208 339 P CA 0.046 63.260 63.100 0.190 0.000 0.777 339 P CB 0.552 32.361 31.700 0.181 0.000 0.875 340 L N 0.457 121.748 121.223 0.113 0.000 2.418 340 L HA 0.277 4.624 4.340 0.010 0.000 0.218 340 L C 1.007 177.920 176.870 0.071 0.000 1.125 340 L CA 0.686 55.575 54.840 0.082 0.000 0.835 340 L CB -0.298 41.809 42.059 0.080 0.000 0.953 340 L HN 0.427 nan 8.230 nan 0.000 0.454 341 A N -0.321 122.547 122.820 0.080 0.000 2.583 341 A HA 0.607 4.933 4.320 0.010 0.000 0.292 341 A C -1.574 176.040 177.584 0.049 0.000 1.045 341 A CA -0.456 51.620 52.037 0.066 0.000 0.672 341 A CB 1.339 20.390 19.000 0.084 0.000 1.283 341 A HN -0.000 nan 8.150 nan 0.000 0.419 342 Q N 0.024 119.834 119.800 0.017 0.000 2.309 342 Q HA 0.584 4.930 4.340 0.010 0.000 0.273 342 Q C -1.711 174.266 176.000 -0.038 0.000 1.040 342 Q CA -0.502 55.285 55.803 -0.028 0.000 0.834 342 Q CB 2.267 30.965 28.738 -0.068 0.000 1.345 342 Q HN 1.376 nan 8.270 nan 0.000 0.414 343 C N 5.068 124.338 119.300 -0.050 0.000 2.456 343 C HA 0.771 5.237 4.460 0.010 0.000 0.325 343 C C -1.052 173.892 174.990 -0.077 0.000 1.217 343 C CA -0.480 58.505 59.018 -0.055 0.000 1.687 343 C CB 0.670 28.389 27.740 -0.034 0.000 2.270 343 C HN 0.779 nan 8.230 nan 0.000 0.499 344 I N 6.626 127.144 120.570 -0.087 0.000 2.410 344 I HA 0.384 4.560 4.170 0.010 0.000 0.286 344 I C 0.048 176.130 176.117 -0.058 0.000 1.009 344 I CA -0.069 61.185 61.300 -0.077 0.000 1.111 344 I CB 1.173 39.124 38.000 -0.081 0.000 1.262 344 I HN 0.847 nan 8.210 nan 0.000 0.443 345 N N 4.053 122.729 118.700 -0.041 0.000 2.741 345 N HA -0.194 4.552 4.740 0.010 0.000 0.251 345 N C 1.144 176.637 175.510 -0.028 0.000 1.112 345 N CA 1.348 54.381 53.050 -0.027 0.000 0.750 345 N CB -1.392 37.084 38.487 -0.019 0.000 1.119 345 N HN 1.122 nan 8.380 nan 0.000 0.561 346 G N -0.936 107.841 108.800 -0.038 0.000 2.296 346 G HA2 -0.407 3.559 3.960 0.010 0.000 0.282 346 G HA3 -0.407 3.559 3.960 0.010 0.000 0.282 346 G C 1.071 175.948 174.900 -0.039 0.000 1.014 346 G CA 1.393 46.469 45.100 -0.040 0.000 0.812 346 G HN 0.429 nan 8.290 nan 0.000 0.508 347 K N -1.323 119.051 120.400 -0.044 0.000 2.286 347 K HA 0.363 4.689 4.320 0.010 0.000 0.203 347 K C 0.923 177.465 176.600 -0.098 0.000 1.078 347 K CA 0.601 56.865 56.287 -0.039 0.000 0.957 347 K CB 0.418 32.913 32.500 -0.009 0.000 1.018 347 K HN 0.348 nan 8.250 nan 0.000 0.484 348 V N 2.515 122.328 119.914 -0.167 0.000 2.483 348 V HA 0.363 4.489 4.120 0.010 0.000 0.297 348 V C -1.114 174.852 176.094 -0.213 0.000 1.027 348 V CA -1.034 61.061 62.300 -0.341 0.000 0.855 348 V CB 1.878 33.447 31.823 -0.423 0.000 0.995 348 V HN 0.064 nan 8.190 nan 0.000 0.424 349 L N 6.850 127.969 121.223 -0.173 0.000 2.346 349 L HA 0.750 5.096 4.340 0.010 0.000 0.276 349 L C -0.872 175.966 176.870 -0.053 0.000 1.006 349 L CA 0.056 54.861 54.840 -0.058 0.000 0.817 349 L CB 1.597 43.691 42.059 0.058 0.000 1.272 349 L HN 0.574 nan 8.230 nan 0.000 0.421 350 I N 6.866 127.418 120.570 -0.030 0.000 2.466 350 I HA 0.550 4.726 4.170 0.010 0.000 0.289 350 I C -0.228 175.892 176.117 0.004 0.000 1.026 350 I CA -0.463 60.825 61.300 -0.019 0.000 1.078 350 I CB 1.698 39.683 38.000 -0.025 0.000 1.249 350 I HN 0.673 nan 8.210 nan 0.000 0.429 351 M N 3.540 123.138 119.600 -0.004 0.000 2.843 351 M HA 0.430 4.916 4.480 0.010 0.000 0.273 351 M C -0.224 176.065 176.300 -0.018 0.000 1.286 351 M CA -0.506 54.791 55.300 -0.005 0.000 0.807 351 M CB 1.651 34.232 32.600 -0.031 0.000 1.684 351 M HN 0.590 nan 8.290 nan 0.000 0.458 352 H N 0.177 119.165 119.070 -0.136 0.000 2.344 352 H HA 0.404 4.966 4.556 0.010 0.000 0.307 352 H C 1.445 176.644 175.328 -0.215 0.000 1.057 352 H CA 2.710 58.648 56.048 -0.183 0.000 1.373 352 H CB -0.010 29.576 29.762 -0.292 0.000 1.421 352 H HN 0.828 nan 8.280 nan 0.000 0.532 353 G N -1.185 107.365 108.800 -0.417 0.000 2.610 353 G HA2 0.433 4.399 3.960 0.010 0.000 0.215 353 G HA3 0.433 4.399 3.960 0.010 0.000 0.215 353 G C 0.470 175.292 174.900 -0.131 0.000 1.243 353 G CA 0.476 45.304 45.100 -0.453 0.000 0.847 353 G HN 0.826 nan 8.290 nan 0.000 0.560 354 G N -1.535 107.148 108.800 -0.195 0.000 2.360 354 G HA2 0.370 4.336 3.960 0.010 0.000 0.276 354 G HA3 0.370 4.336 3.960 0.010 0.000 0.276 354 G C -0.739 173.741 174.900 -0.701 0.000 1.256 354 G CA -0.441 44.492 45.100 -0.278 0.000 0.890 354 G HN 0.344 nan 8.290 nan 0.000 0.486 355 L N -0.844 119.658 121.223 -1.202 0.000 2.970 355 L HA 0.686 5.032 4.340 0.010 0.000 0.214 355 L C -0.091 176.196 176.870 -0.972 0.000 1.317 355 L CA -0.803 53.330 54.840 -1.178 0.000 1.187 355 L CB 0.295 41.663 42.059 -1.151 0.000 2.155 355 L HN 0.379 nan 8.230 nan 0.000 0.554 356 F N -0.918 118.791 119.950 -0.402 0.000 2.425 356 F HA 0.159 4.691 4.527 0.009 0.000 0.331 356 F C 1.405 177.185 175.800 -0.034 0.000 1.085 356 F CA -0.497 57.414 58.000 -0.149 0.000 1.028 356 F CB 1.585 40.528 39.000 -0.095 0.000 1.177 356 F HN 0.432 nan 8.300 nan 0.000 0.487 357 S N -0.148 115.625 115.700 0.122 0.000 2.440 357 S HA -0.093 4.383 4.470 0.010 0.000 0.238 357 S C 0.018 174.702 174.600 0.140 0.000 1.010 357 S CA 0.821 59.094 58.200 0.121 0.000 0.972 357 S CB -0.703 62.552 63.200 0.091 0.000 0.774 357 S HN 0.693 nan 8.310 nan 0.000 0.501 358 E N 0.081 120.388 120.200 0.179 0.000 2.416 358 E HA 0.611 4.967 4.350 0.010 0.000 0.273 358 E C -1.525 175.152 176.600 0.128 0.000 0.935 358 E CA -0.973 55.499 56.400 0.120 0.000 0.784 358 E CB 0.636 30.391 29.700 0.090 0.000 1.301 358 E HN -0.048 nan 8.360 nan 0.000 0.454 359 D N -0.361 120.093 120.400 0.091 0.000 2.340 359 D HA 0.496 5.142 4.640 0.010 0.000 0.251 359 D C 0.758 177.084 176.300 0.043 0.000 1.080 359 D CA 0.496 54.547 54.000 0.085 0.000 0.971 359 D CB 1.558 42.402 40.800 0.073 0.000 1.137 359 D HN 0.692 nan 8.370 nan 0.000 0.475 360 G N -0.224 108.598 108.800 0.038 0.000 2.144 360 G HA2 -0.207 3.759 3.960 0.010 0.000 0.218 360 G HA3 -0.207 3.759 3.960 0.010 0.000 0.218 360 G C 0.094 174.957 174.900 -0.063 0.000 0.988 360 G CA -0.170 44.925 45.100 -0.008 0.000 0.659 360 G HN 0.435 nan 8.290 nan 0.000 0.522 361 V N 2.163 122.020 119.914 -0.096 0.000 2.530 361 V HA 0.634 4.760 4.120 0.010 0.000 0.282 361 V C 1.131 177.096 176.094 -0.216 0.000 1.048 361 V CA 0.796 62.934 62.300 -0.271 0.000 0.997 361 V CB 1.153 32.508 31.823 -0.779 0.000 0.987 361 V HN 0.789 nan 8.190 nan 0.000 0.477 362 T N 2.493 116.911 114.554 -0.227 0.000 2.905 362 T HA 0.610 4.966 4.350 0.010 0.000 0.283 362 T C 0.865 175.463 174.700 -0.169 0.000 1.031 362 T CA -0.800 61.156 62.100 -0.240 0.000 1.002 362 T CB 1.320 70.085 68.868 -0.172 0.000 1.200 362 T HN 0.184 nan 8.240 nan 0.000 0.560 363 L N -0.091 121.039 121.223 -0.154 0.000 2.068 363 L HA 0.139 4.485 4.340 0.010 0.000 0.204 363 L C 2.539 179.385 176.870 -0.040 0.000 1.076 363 L CA 1.234 56.031 54.840 -0.071 0.000 0.753 363 L CB -0.837 41.182 42.059 -0.066 0.000 0.910 363 L HN 0.777 nan 8.230 nan 0.000 0.439 364 D N 0.581 120.949 120.400 -0.053 0.000 2.200 364 D HA -0.274 4.372 4.640 0.010 0.000 0.192 364 D C 1.614 177.899 176.300 -0.027 0.000 1.008 364 D CA 1.777 55.756 54.000 -0.035 0.000 0.872 364 D CB -0.001 40.778 40.800 -0.036 0.000 0.923 364 D HN 0.300 nan 8.370 nan 0.000 0.447 365 D N -0.431 119.942 120.400 -0.046 0.000 2.239 365 D HA -0.169 4.477 4.640 0.010 0.000 0.202 365 D C 2.040 178.341 176.300 0.000 0.000 0.993 365 D CA 0.746 54.723 54.000 -0.038 0.000 0.874 365 D CB -0.113 40.634 40.800 -0.089 0.000 0.922 365 D HN 0.463 nan 8.370 nan 0.000 0.464 366 I N -0.287 120.296 120.570 0.022 0.000 2.628 366 I HA -0.037 4.139 4.170 0.010 0.000 0.255 366 I C 2.472 178.633 176.117 0.073 0.000 1.119 366 I CA -0.022 61.326 61.300 0.080 0.000 1.448 366 I CB -0.118 37.952 38.000 0.116 0.000 1.133 366 I HN -0.133 nan 8.210 nan 0.000 0.438 367 R N 2.079 122.610 120.500 0.052 0.000 2.134 367 R HA -0.189 4.157 4.340 0.010 0.000 0.248 367 R C 1.756 178.090 176.300 0.056 0.000 1.143 367 R CA 1.738 57.869 56.100 0.051 0.000 0.957 367 R CB 0.023 30.341 30.300 0.031 0.000 0.867 367 R HN 0.266 nan 8.270 nan 0.000 0.441 368 K N -0.142 120.285 120.400 0.045 0.000 2.374 368 K HA 0.143 4.469 4.320 0.010 0.000 0.196 368 K C 0.047 176.677 176.600 0.050 0.000 1.023 368 K CA -0.080 56.233 56.287 0.045 0.000 1.103 368 K CB 0.491 33.009 32.500 0.030 0.000 0.848 368 K HN 0.239 nan 8.250 nan 0.000 0.528 369 I N 3.329 123.935 120.570 0.060 0.000 2.662 369 I HA -0.086 4.090 4.170 0.010 0.000 0.285 369 I C 0.901 177.049 176.117 0.051 0.000 1.161 369 I CA 0.314 61.651 61.300 0.061 0.000 1.415 369 I CB 0.216 38.264 38.000 0.080 0.000 1.385 369 I HN 0.200 nan 8.210 nan 0.000 0.552 370 E N 8.446 128.666 120.200 0.033 0.000 1.865 370 E HA 0.053 4.409 4.350 0.010 0.000 0.269 370 E C 1.069 177.651 176.600 -0.030 0.000 1.177 370 E CA -0.571 55.837 56.400 0.014 0.000 0.932 370 E CB 0.466 30.172 29.700 0.012 0.000 1.066 370 E HN 0.637 nan 8.360 nan 0.000 0.405 371 R N 3.198 123.673 120.500 -0.042 0.000 2.236 371 R HA -0.064 4.282 4.340 0.010 0.000 0.208 371 R C 0.403 176.583 176.300 -0.201 0.000 1.036 371 R CA 0.501 56.558 56.100 -0.072 0.000 1.001 371 R CB -0.378 29.916 30.300 -0.011 0.000 0.896 371 R HN 0.255 nan 8.270 nan 0.000 0.464 372 N N 2.666 121.127 118.700 -0.399 0.000 3.027 372 N HA -0.030 4.716 4.740 0.010 0.000 0.309 372 N C -0.870 174.437 175.510 -0.339 0.000 1.222 372 N CA -0.105 52.565 53.050 -0.633 0.000 1.187 372 N CB -0.042 37.688 38.487 -1.262 0.000 1.458 372 N HN 0.481 nan 8.380 nan 0.000 0.535 373 R N -1.582 118.806 120.500 -0.187 0.000 2.728 373 R HA 0.300 4.647 4.340 0.010 0.000 0.274 373 R C -1.046 175.243 176.300 -0.019 0.000 1.030 373 R CA -0.986 55.063 56.100 -0.084 0.000 0.876 373 R CB 0.479 30.745 30.300 -0.057 0.000 1.259 373 R HN -0.081 nan 8.270 nan 0.000 0.468 374 Q N 1.498 121.312 119.800 0.024 0.000 2.337 374 Q HA 0.215 4.561 4.340 0.010 0.000 0.270 374 Q C -2.043 173.995 176.000 0.064 0.000 1.002 374 Q CA -1.490 54.352 55.803 0.066 0.000 0.888 374 Q CB 0.341 29.127 28.738 0.080 0.000 1.222 374 Q HN 0.369 nan 8.270 nan 0.000 0.400 375 P HA 0.115 nan 4.420 nan 0.000 0.269 375 P C -2.366 174.977 177.300 0.071 0.000 1.215 375 P CA -0.935 62.224 63.100 0.098 0.000 0.780 375 P CB -0.425 31.381 31.700 0.177 0.000 0.898 376 P HA 0.110 nan 4.420 nan 0.000 0.274 376 P C 0.377 177.675 177.300 -0.003 0.000 1.256 376 P CA -0.111 63.004 63.100 0.025 0.000 0.795 376 P CB 0.328 32.042 31.700 0.023 0.000 1.038 377 D N -1.147 119.235 120.400 -0.030 0.000 2.311 377 D HA -0.132 4.514 4.640 0.010 0.000 0.204 377 D C 0.764 177.018 176.300 -0.077 0.000 1.000 377 D CA 1.933 55.888 54.000 -0.075 0.000 0.910 377 D CB -0.093 40.677 40.800 -0.050 0.000 0.900 377 D HN 0.543 nan 8.370 nan 0.000 0.463 378 S N -3.641 112.041 115.700 -0.031 0.000 2.688 378 S HA 0.505 4.982 4.470 0.010 0.000 0.266 378 S C -0.220 174.394 174.600 0.024 0.000 1.061 378 S CA -0.308 57.885 58.200 -0.012 0.000 0.844 378 S CB 0.891 64.087 63.200 -0.007 0.000 1.103 378 S HN 0.814 nan 8.310 nan 0.000 0.471 379 G N 1.028 109.859 108.800 0.052 0.000 2.707 379 G HA2 0.109 4.075 3.960 0.010 0.000 0.686 379 G HA3 0.109 4.075 3.960 0.010 0.000 0.686 379 G C -1.970 173.009 174.900 0.131 0.000 1.315 379 G CA -0.074 45.079 45.100 0.088 0.000 0.832 379 G HN 0.850 nan 8.290 nan 0.000 0.573 380 P HA -0.226 nan 4.420 nan 0.000 0.214 380 P C 2.086 179.521 177.300 0.224 0.000 1.163 380 P CA 2.349 65.667 63.100 0.363 0.000 0.889 380 P CB -0.064 31.873 31.700 0.395 0.000 0.790 381 M N -0.883 118.815 119.600 0.164 0.000 2.202 381 M HA -0.192 4.294 4.480 0.010 0.000 0.262 381 M C 2.274 178.637 176.300 0.106 0.000 1.063 381 M CA 1.791 57.161 55.300 0.117 0.000 1.097 381 M CB -0.738 31.918 32.600 0.093 0.000 1.382 381 M HN 0.003 nan 8.290 nan 0.000 0.413 382 C N 0.989 120.352 119.300 0.105 0.000 2.429 382 C HA -0.179 4.287 4.460 0.010 0.000 0.277 382 C C 2.159 177.233 174.990 0.139 0.000 1.262 382 C CA 1.675 60.776 59.018 0.140 0.000 1.733 382 C CB -1.129 26.634 27.740 0.037 0.000 2.010 382 C HN 0.602 nan 8.230 nan 0.000 0.483 383 D N 0.420 120.815 120.400 -0.009 0.000 2.077 383 D HA -0.085 4.561 4.640 0.010 0.000 0.196 383 D C 2.163 178.338 176.300 -0.210 0.000 0.986 383 D CA 1.235 55.145 54.000 -0.151 0.000 0.829 383 D CB -0.671 39.854 40.800 -0.459 0.000 0.983 383 D HN 0.490 nan 8.370 nan 0.000 0.453 384 L N 0.492 121.535 121.223 -0.301 0.000 2.064 384 L HA -0.217 4.129 4.340 0.010 0.000 0.216 384 L C 2.519 179.299 176.870 -0.150 0.000 1.077 384 L CA 0.952 55.637 54.840 -0.258 0.000 0.766 384 L CB -0.308 41.697 42.059 -0.090 0.000 0.890 384 L HN 0.094 nan 8.230 nan 0.000 0.435 385 L N -2.914 118.272 121.223 -0.062 0.000 2.313 385 L HA -0.148 4.198 4.340 0.010 0.000 0.214 385 L C 1.703 178.358 176.870 -0.358 0.000 1.119 385 L CA 1.084 55.835 54.840 -0.149 0.000 0.809 385 L CB -0.147 41.879 42.059 -0.055 0.000 0.933 385 L HN 0.413 nan 8.230 nan 0.000 0.449 386 W N -1.446 119.745 121.300 -0.183 0.000 3.520 386 W HA 0.083 4.749 4.660 0.011 0.000 0.223 386 W C 1.631 178.241 176.519 0.152 0.000 1.110 386 W CA -0.079 57.245 57.345 -0.035 0.000 1.552 386 W CB 0.066 29.549 29.460 0.040 0.000 0.775 386 W HN -0.111 nan 8.180 nan 0.000 0.794 387 S N 1.496 117.358 115.700 0.269 0.000 2.580 387 S HA 0.206 4.683 4.470 0.010 0.000 0.266 387 S C -0.278 174.538 174.600 0.360 0.000 1.354 387 S CA -0.114 58.254 58.200 0.280 0.000 1.008 387 S CB 0.902 64.223 63.200 0.202 0.000 0.898 387 S HN 0.044 nan 8.310 nan 0.000 0.555 388 D N 1.231 121.798 120.400 0.279 0.000 2.601 388 D HA 0.469 5.115 4.640 0.010 0.000 0.230 388 D C -2.900 173.126 176.300 -0.456 0.000 1.106 388 D CA -1.467 52.564 54.000 0.052 0.000 0.873 388 D CB 2.001 42.773 40.800 -0.045 0.000 1.515 388 D HN 0.352 nan 8.370 nan 0.000 0.468 389 P HA 0.102 nan 4.420 nan 0.000 0.275 389 P C -0.907 176.028 177.300 -0.609 0.000 1.228 389 P CA -0.154 62.133 63.100 -1.354 0.000 0.786 389 P CB 0.915 32.057 31.700 -0.931 0.000 0.927 390 Q N 2.767 122.340 119.800 -0.380 0.000 2.416 390 Q HA 0.555 4.901 4.340 0.010 0.000 0.279 390 Q C -2.346 173.650 176.000 -0.006 0.000 1.101 390 Q CA -2.029 53.681 55.803 -0.155 0.000 0.830 390 Q CB 1.022 29.687 28.738 -0.121 0.000 1.402 390 Q HN 0.100 nan 8.270 nan 0.000 0.445 391 P HA -0.128 nan 4.420 nan 0.000 0.219 391 P C -0.231 177.063 177.300 -0.010 0.000 1.154 391 P CA 1.025 64.134 63.100 0.014 0.000 0.826 391 P CB 0.131 31.819 31.700 -0.020 0.000 0.795 392 Q N 0.892 120.677 119.800 -0.025 0.000 2.288 392 Q HA 0.119 4.465 4.340 0.010 0.000 0.254 392 Q C -0.193 175.785 176.000 -0.035 0.000 0.932 392 Q CA -0.489 55.298 55.803 -0.028 0.000 0.902 392 Q CB 0.230 28.954 28.738 -0.023 0.000 1.203 392 Q HN -0.002 nan 8.270 nan 0.000 0.415 393 N N 1.063 119.740 118.700 -0.038 0.000 2.236 393 N HA 0.137 4.883 4.740 0.010 0.000 0.238 393 N C 0.664 176.169 175.510 -0.009 0.000 1.244 393 N CA 1.975 55.004 53.050 -0.034 0.000 0.848 393 N CB 0.041 38.514 38.487 -0.023 0.000 1.094 393 N HN 0.942 nan 8.380 nan 0.000 0.448 394 G N 0.445 109.251 108.800 0.010 0.000 2.500 394 G HA2 -0.151 3.815 3.960 0.010 0.000 0.209 394 G HA3 -0.151 3.815 3.960 0.010 0.000 0.209 394 G C -1.085 173.851 174.900 0.061 0.000 1.283 394 G CA -0.715 44.404 45.100 0.033 0.000 0.960 394 G HN 0.650 nan 8.290 nan 0.000 0.528 395 R N -0.360 120.175 120.500 0.058 0.000 2.628 395 R HA 0.679 5.025 4.340 0.010 0.000 0.288 395 R C -0.791 175.535 176.300 0.044 0.000 0.980 395 R CA -0.587 55.556 56.100 0.072 0.000 0.891 395 R CB 2.122 32.478 30.300 0.094 0.000 1.188 395 R HN 0.610 nan 8.270 nan 0.000 0.450 396 S N 2.237 117.957 115.700 0.034 0.000 2.532 396 S HA 0.460 4.936 4.470 0.010 0.000 0.301 396 S C 0.320 174.936 174.600 0.027 0.000 1.083 396 S CA -0.824 57.388 58.200 0.020 0.000 1.025 396 S CB 1.369 64.571 63.200 0.003 0.000 1.056 396 S HN 0.408 nan 8.310 nan 0.000 0.494 397 I N 2.445 123.027 120.570 0.019 0.000 2.845 397 I HA -0.049 4.127 4.170 0.010 0.000 0.296 397 I C 1.013 177.139 176.117 0.015 0.000 1.216 397 I CA 0.334 61.644 61.300 0.016 0.000 1.438 397 I CB 0.438 38.443 38.000 0.007 0.000 1.342 397 I HN 0.606 nan 8.210 nan 0.000 0.577 398 S N 5.442 121.155 115.700 0.022 0.000 2.545 398 S HA 0.165 4.641 4.470 0.010 0.000 0.275 398 S C 0.978 175.591 174.600 0.021 0.000 1.299 398 S CA -0.749 57.470 58.200 0.032 0.000 1.048 398 S CB 0.825 64.066 63.200 0.068 0.000 0.938 398 S HN 0.609 nan 8.310 nan 0.000 0.496 399 K N 3.125 123.535 120.400 0.017 0.000 2.442 399 K HA -0.021 4.305 4.320 0.010 0.000 0.198 399 K C 1.281 177.898 176.600 0.028 0.000 1.042 399 K CA 0.826 57.119 56.287 0.011 0.000 0.958 399 K CB -0.153 32.345 32.500 -0.004 0.000 0.766 399 K HN 0.611 nan 8.250 nan 0.000 0.474 400 R N 0.182 120.713 120.500 0.052 0.000 2.334 400 R HA 0.182 4.528 4.340 0.010 0.000 0.220 400 R C 0.993 177.314 176.300 0.034 0.000 0.917 400 R CA 0.399 56.550 56.100 0.085 0.000 1.073 400 R CB 0.300 30.713 30.300 0.189 0.000 1.056 400 R HN 0.301 nan 8.270 nan 0.000 0.506 401 G N 0.355 109.151 108.800 -0.006 0.000 2.195 401 G HA2 -0.275 3.691 3.960 0.010 0.000 0.246 401 G HA3 -0.275 3.691 3.960 0.010 0.000 0.246 401 G C -0.017 174.804 174.900 -0.131 0.000 0.984 401 G CA 0.080 45.146 45.100 -0.057 0.000 0.633 401 G HN 0.364 nan 8.290 nan 0.000 0.525 402 V N -1.359 118.454 119.914 -0.168 0.000 3.178 402 V HA 0.812 4.938 4.120 0.010 0.000 0.302 402 V C 0.747 176.766 176.094 -0.124 0.000 1.262 402 V CA 1.030 63.173 62.300 -0.261 0.000 1.030 402 V CB 1.271 32.692 31.823 -0.670 0.000 1.074 402 V HN 2.212 nan 8.190 nan 0.000 0.438 403 S N 1.482 117.127 115.700 -0.091 0.000 2.962 403 S HA -0.199 4.278 4.470 0.010 0.000 0.632 403 S C 0.251 174.878 174.600 0.046 0.000 3.058 403 S CA 1.543 59.748 58.200 0.008 0.000 3.371 403 S CB -1.354 61.897 63.200 0.085 0.000 0.324 403 S HN 2.727 nan 8.310 nan 0.000 1.722 404 C N -0.228 119.127 119.300 0.092 0.000 3.321 404 C HA 0.867 5.333 4.460 0.010 0.000 0.363 404 C C -1.092 173.980 174.990 0.137 0.000 1.705 404 C CA -0.873 58.203 59.018 0.096 0.000 1.298 404 C CB 0.924 28.725 27.740 0.101 0.000 2.086 404 C HN 0.931 nan 8.230 nan 0.000 0.438 405 Q N 0.731 120.583 119.800 0.088 0.000 2.293 405 Q HA 0.666 5.012 4.340 0.010 0.000 0.261 405 Q C -1.175 174.861 176.000 0.060 0.000 0.960 405 Q CA -0.097 55.703 55.803 -0.006 0.000 0.882 405 Q CB 1.736 30.432 28.738 -0.070 0.000 1.275 405 Q HN 0.680 nan 8.270 nan 0.000 0.445 406 F N -0.855 119.129 119.950 0.057 0.000 2.492 406 F HA 0.862 5.395 4.527 0.011 0.000 0.327 406 F C 0.373 176.257 175.800 0.140 0.000 1.079 406 F CA -1.079 56.966 58.000 0.074 0.000 0.967 406 F CB 0.805 39.843 39.000 0.063 0.000 1.169 406 F HN 0.503 nan 8.300 nan 0.000 0.472 407 G N 0.934 109.812 108.800 0.130 0.000 2.537 407 G HA2 0.522 4.488 3.960 0.010 0.000 0.297 407 G HA3 0.522 4.488 3.960 0.010 0.000 0.297 407 G C -2.402 172.318 174.900 -0.300 0.000 1.310 407 G CA -1.841 43.231 45.100 -0.047 0.000 1.027 407 G HN 0.454 nan 8.290 nan 0.000 0.505 408 P HA 0.018 nan 4.420 nan 0.000 0.222 408 P C 0.936 178.098 177.300 -0.229 0.000 1.153 408 P CA 1.151 63.816 63.100 -0.725 0.000 0.798 408 P CB 0.142 31.595 31.700 -0.411 0.000 0.796 409 D N 0.009 120.350 120.400 -0.099 0.000 2.092 409 D HA -0.147 4.499 4.640 0.010 0.000 0.193 409 D C 1.908 178.234 176.300 0.043 0.000 0.994 409 D CA 0.987 54.981 54.000 -0.010 0.000 0.828 409 D CB -1.648 39.158 40.800 0.010 0.000 0.963 409 D HN -0.022 nan 8.370 nan 0.000 0.450 410 V N 1.048 121.013 119.914 0.085 0.000 2.250 410 V HA -0.326 3.800 4.120 0.010 0.000 0.250 410 V C 2.612 178.808 176.094 0.171 0.000 1.060 410 V CA 2.589 64.984 62.300 0.158 0.000 1.030 410 V CB -1.179 30.793 31.823 0.248 0.000 0.643 410 V HN 0.343 nan 8.190 nan 0.000 0.445 411 T N -0.627 114.058 114.554 0.219 0.000 2.622 411 T HA -0.289 4.068 4.350 0.010 0.000 0.266 411 T C 1.949 176.792 174.700 0.237 0.000 1.047 411 T CA 1.938 64.190 62.100 0.253 0.000 1.159 411 T CB -0.285 68.853 68.868 0.450 0.000 0.863 411 T HN 0.419 nan 8.240 nan 0.000 0.422 412 K N 0.934 121.431 120.400 0.162 0.000 2.063 412 K HA -0.081 4.245 4.320 0.010 0.000 0.208 412 K C 2.587 179.266 176.600 0.132 0.000 1.048 412 K CA 1.175 57.542 56.287 0.134 0.000 0.928 412 K CB -0.385 32.163 32.500 0.079 0.000 0.713 412 K HN 0.298 nan 8.250 nan 0.000 0.442 413 A N 0.957 123.855 122.820 0.130 0.000 1.859 413 A HA -0.239 4.087 4.320 0.010 0.000 0.217 413 A C 2.021 179.704 177.584 0.166 0.000 1.198 413 A CA 1.785 53.898 52.037 0.126 0.000 0.629 413 A CB -1.065 18.005 19.000 0.117 0.000 0.830 413 A HN 0.489 nan 8.150 nan 0.000 0.446 414 F N 0.531 120.502 119.950 0.035 0.000 2.154 414 F HA -0.189 4.344 4.527 0.009 0.000 0.301 414 F C 1.945 177.760 175.800 0.025 0.000 1.087 414 F CA 1.908 59.921 58.000 0.022 0.000 1.274 414 F CB -0.238 38.786 39.000 0.041 0.000 1.009 414 F HN 0.164 nan 8.300 nan 0.000 0.485 415 L N -0.193 121.188 121.223 0.263 0.000 2.046 415 L HA -0.203 4.143 4.340 0.010 0.000 0.208 415 L C 2.282 179.153 176.870 0.001 0.000 1.077 415 L CA 1.731 56.636 54.840 0.108 0.000 0.747 415 L CB -0.929 41.231 42.059 0.167 0.000 0.896 415 L HN 0.103 nan 8.230 nan 0.000 0.432 416 E N 0.088 120.304 120.200 0.027 0.000 2.085 416 E HA -0.233 4.123 4.350 0.010 0.000 0.194 416 E C 2.146 178.711 176.600 -0.058 0.000 0.994 416 E CA 1.188 57.585 56.400 -0.005 0.000 0.801 416 E CB -0.108 29.601 29.700 0.015 0.000 0.743 416 E HN 0.467 nan 8.360 nan 0.000 0.453 417 E N 0.466 120.607 120.200 -0.097 0.000 2.150 417 E HA -0.091 4.265 4.350 0.010 0.000 0.193 417 E C 1.343 177.836 176.600 -0.178 0.000 0.985 417 E CA 0.625 56.946 56.400 -0.130 0.000 0.814 417 E CB 0.042 29.644 29.700 -0.163 0.000 0.752 417 E HN 0.279 nan 8.360 nan 0.000 0.466 418 N N 0.771 119.309 118.700 -0.270 0.000 2.280 418 N HA -0.016 4.731 4.740 0.010 0.000 0.192 418 N C -0.020 175.392 175.510 -0.164 0.000 1.109 418 N CA 0.047 52.927 53.050 -0.284 0.000 0.855 418 N CB 0.332 38.515 38.487 -0.507 0.000 0.974 418 N HN 0.155 nan 8.380 nan 0.000 0.482 419 N N 0.648 119.284 118.700 -0.106 0.000 2.725 419 N HA -0.163 4.583 4.740 0.010 0.000 0.249 419 N C -0.912 174.574 175.510 -0.040 0.000 1.103 419 N CA 0.423 53.438 53.050 -0.059 0.000 0.707 419 N CB -1.017 37.440 38.487 -0.049 0.000 1.043 419 N HN 0.293 nan 8.380 nan 0.000 0.553 420 L N -0.073 121.129 121.223 -0.035 0.000 2.352 420 L HA 0.292 4.638 4.340 0.010 0.000 0.269 420 L C 1.361 178.268 176.870 0.062 0.000 1.034 420 L CA -0.907 53.933 54.840 -0.000 0.000 0.806 420 L CB 0.881 42.943 42.059 0.004 0.000 1.244 420 L HN -0.120 nan 8.230 nan 0.000 0.447 421 D N 0.048 120.498 120.400 0.083 0.000 2.137 421 D HA 0.011 4.657 4.640 0.010 0.000 0.202 421 D C -0.389 176.133 176.300 0.369 0.000 0.970 421 D CA 1.574 55.701 54.000 0.212 0.000 0.837 421 D CB 0.257 41.219 40.800 0.270 0.000 0.981 421 D HN 0.486 nan 8.370 nan 0.000 0.475 422 Y N -1.457 118.896 120.300 0.087 0.000 2.960 422 Y HA 0.374 4.931 4.550 0.012 0.000 0.361 422 Y C -1.691 174.279 175.900 0.117 0.000 1.318 422 Y CA -1.885 56.284 58.100 0.115 0.000 1.103 422 Y CB 0.496 39.018 38.460 0.103 0.000 1.650 422 Y HN -0.155 nan 8.280 nan 0.000 0.436 423 I N 0.478 121.189 120.570 0.234 0.000 2.646 423 I HA 0.824 5.000 4.170 0.010 0.000 0.299 423 I C -1.598 174.607 176.117 0.147 0.000 1.036 423 I CA -1.181 60.154 61.300 0.059 0.000 1.074 423 I CB 2.220 40.276 38.000 0.093 0.000 1.258 423 I HN 0.594 nan 8.210 nan 0.000 0.430 424 I N 5.143 125.735 120.570 0.036 0.000 2.404 424 I HA 0.571 4.747 4.170 0.010 0.000 0.293 424 I C -0.207 175.947 176.117 0.061 0.000 0.992 424 I CA -0.216 61.151 61.300 0.113 0.000 1.149 424 I CB 1.635 39.682 38.000 0.079 0.000 1.315 424 I HN 0.758 nan 8.210 nan 0.000 0.446 425 R N 3.560 124.104 120.500 0.072 0.000 2.810 425 R HA 0.822 5.168 4.340 0.010 0.000 0.266 425 R C -1.117 175.194 176.300 0.017 0.000 1.061 425 R CA -0.760 55.349 56.100 0.015 0.000 0.943 425 R CB 0.837 31.139 30.300 0.002 0.000 1.237 425 R HN 0.397 nan 8.270 nan 0.000 0.459 426 S N -2.247 113.407 115.700 -0.076 0.000 4.107 426 S HA 0.310 4.786 4.470 0.010 0.000 0.196 426 S C -0.362 174.221 174.600 -0.028 0.000 1.125 426 S CA 0.428 58.613 58.200 -0.025 0.000 1.614 426 S CB -0.321 62.890 63.200 0.017 0.000 1.234 426 S HN 0.975 nan 8.310 nan 0.000 0.799 427 H N 0.751 119.672 119.070 -0.249 0.000 4.726 427 H HA -0.138 4.424 4.556 0.011 0.000 0.088 427 H C -0.376 174.905 175.328 -0.077 0.000 0.592 427 H CA 1.916 57.779 56.048 -0.308 0.000 1.105 427 H CB -0.972 28.440 29.762 -0.584 0.000 0.472 427 H HN 0.477 nan 8.280 nan 0.000 0.732 428 E N 0.538 120.640 120.200 -0.164 0.000 2.238 428 E HA 0.515 4.871 4.350 0.010 0.000 0.267 428 E C -0.523 175.659 176.600 -0.697 0.000 0.887 428 E CA -0.337 55.851 56.400 -0.354 0.000 0.769 428 E CB 3.155 32.676 29.700 -0.298 0.000 1.187 428 E HN 0.202 nan 8.360 nan 0.000 0.416 429 V N 2.854 122.119 119.914 -1.082 0.000 3.096 429 V HA 0.202 4.328 4.120 0.010 0.000 0.306 429 V C -0.814 174.762 176.094 -0.864 0.000 1.088 429 V CA 0.359 61.625 62.300 -1.724 0.000 1.129 429 V CB 0.834 31.905 31.823 -1.253 0.000 1.014 429 V HN 0.525 nan 8.190 nan 0.000 0.486 430 K N 3.779 123.799 120.400 -0.634 0.000 2.535 430 K HA 0.564 4.890 4.320 0.010 0.000 0.251 430 K C 0.473 176.932 176.600 -0.235 0.000 0.942 430 K CA 0.121 56.199 56.287 -0.348 0.000 0.798 430 K CB 1.598 33.930 32.500 -0.281 0.000 1.267 430 K HN 0.727 nan 8.250 nan 0.000 0.434 431 A N 2.174 124.874 122.820 -0.201 0.000 1.978 431 A HA -0.154 4.172 4.320 0.010 0.000 0.220 431 A C 0.981 178.488 177.584 -0.129 0.000 1.170 431 A CA 1.583 53.536 52.037 -0.141 0.000 0.636 431 A CB -0.072 18.849 19.000 -0.132 0.000 0.810 431 A HN 0.644 nan 8.150 nan 0.000 0.448 432 E N -1.466 118.623 120.200 -0.185 0.000 2.474 432 E HA 0.238 4.594 4.350 0.010 0.000 0.195 432 E C 1.175 177.766 176.600 -0.015 0.000 1.039 432 E CA 0.613 56.926 56.400 -0.146 0.000 0.881 432 E CB -0.104 29.424 29.700 -0.286 0.000 0.970 432 E HN 0.811 nan 8.360 nan 0.000 0.486 433 G N 1.673 110.464 108.800 -0.015 0.000 2.159 433 G HA2 -0.302 3.664 3.960 0.010 0.000 0.256 433 G HA3 -0.302 3.664 3.960 0.010 0.000 0.256 433 G C -0.069 175.024 174.900 0.322 0.000 0.977 433 G CA 0.845 46.035 45.100 0.150 0.000 0.652 433 G HN 0.344 nan 8.290 nan 0.000 0.531 434 Y N -2.079 118.185 120.300 -0.060 0.000 2.620 434 Y HA 0.800 5.357 4.550 0.011 0.000 0.331 434 Y C -0.947 174.838 175.900 -0.191 0.000 1.173 434 Y CA -1.583 56.472 58.100 -0.074 0.000 1.076 434 Y CB 0.610 39.004 38.460 -0.111 0.000 1.336 434 Y HN 0.340 nan 8.280 nan 0.000 0.459 435 E N 1.208 121.287 120.200 -0.202 0.000 2.369 435 E HA 0.789 5.145 4.350 0.010 0.000 0.270 435 E C -2.094 174.446 176.600 -0.100 0.000 0.909 435 E CA -1.205 55.022 56.400 -0.289 0.000 0.775 435 E CB 2.702 32.269 29.700 -0.221 0.000 1.270 435 E HN 0.656 nan 8.360 nan 0.000 0.445 436 V N 2.647 122.490 119.914 -0.118 0.000 2.350 436 V HA 0.664 4.790 4.120 0.010 0.000 0.285 436 V C -0.009 176.061 176.094 -0.040 0.000 1.014 436 V CA -0.320 61.971 62.300 -0.016 0.000 0.831 436 V CB 0.623 32.456 31.823 0.018 0.000 1.000 436 V HN 0.778 nan 8.190 nan 0.000 0.433 437 A N 2.834 125.628 122.820 -0.043 0.000 2.261 437 A HA 0.763 5.089 4.320 0.010 0.000 0.323 437 A C 0.508 178.142 177.584 0.083 0.000 1.107 437 A CA -0.455 51.550 52.037 -0.053 0.000 0.883 437 A CB 0.240 19.108 19.000 -0.219 0.000 1.251 437 A HN 1.097 nan 8.150 nan 0.000 0.502 438 H N -1.150 117.930 119.070 0.017 0.000 2.839 438 H HA -0.195 4.367 4.556 0.010 0.000 0.298 438 H C 1.223 176.579 175.328 0.047 0.000 1.224 438 H CA 0.799 56.876 56.048 0.048 0.000 1.144 438 H CB -1.476 28.349 29.762 0.105 0.000 1.372 438 H HN 2.133 nan 8.280 nan 0.000 0.408 439 G N -1.212 107.666 108.800 0.131 0.000 2.168 439 G HA2 -0.160 3.806 3.960 0.010 0.000 0.257 439 G HA3 -0.160 3.806 3.960 0.010 0.000 0.257 439 G C 1.138 176.073 174.900 0.058 0.000 0.997 439 G CA 1.289 46.434 45.100 0.075 0.000 0.708 439 G HN 1.639 nan 8.290 nan 0.000 0.520 440 G N -1.826 107.008 108.800 0.057 0.000 2.316 440 G HA2 -0.174 3.792 3.960 0.010 0.000 0.203 440 G HA3 -0.174 3.792 3.960 0.010 0.000 0.203 440 G C 1.104 176.027 174.900 0.038 0.000 0.999 440 G CA 0.730 45.835 45.100 0.009 0.000 0.649 440 G HN 0.668 nan 8.290 nan 0.000 0.489 441 R N -0.059 120.529 120.500 0.147 0.000 2.275 441 R HA 0.269 4.615 4.340 0.010 0.000 0.199 441 R C 0.769 177.251 176.300 0.304 0.000 0.989 441 R CA 0.953 57.199 56.100 0.243 0.000 1.016 441 R CB -0.488 29.974 30.300 0.269 0.000 0.918 441 R HN 0.787 nan 8.270 nan 0.000 0.473 442 C N 0.787 120.218 119.300 0.219 0.000 2.660 442 C HA 0.503 4.969 4.460 0.010 0.000 0.336 442 C C -0.475 174.598 174.990 0.138 0.000 1.058 442 C CA -0.734 58.399 59.018 0.192 0.000 1.368 442 C CB 0.232 28.028 27.740 0.093 0.000 1.884 442 C HN 0.003 nan 8.230 nan 0.000 0.454 443 V N 5.641 125.698 119.914 0.239 0.000 2.481 443 V HA 0.549 4.675 4.120 0.010 0.000 0.286 443 V C 0.629 176.847 176.094 0.207 0.000 1.042 443 V CA 0.214 62.668 62.300 0.257 0.000 0.928 443 V CB 2.068 34.123 31.823 0.386 0.000 0.986 443 V HN 0.887 nan 8.190 nan 0.000 0.462 444 T N 4.328 118.994 114.554 0.187 0.000 2.791 444 T HA 0.437 4.793 4.350 0.010 0.000 0.288 444 T C -0.540 174.309 174.700 0.249 0.000 0.999 444 T CA -0.169 62.018 62.100 0.146 0.000 0.952 444 T CB 1.463 70.354 68.868 0.037 0.000 0.938 444 T HN 0.443 nan 8.240 nan 0.000 0.444 445 V N 4.826 124.894 119.914 0.256 0.000 2.612 445 V HA 0.815 4.941 4.120 0.010 0.000 0.301 445 V C -1.406 174.857 176.094 0.281 0.000 1.046 445 V CA -0.733 61.739 62.300 0.287 0.000 0.946 445 V CB 1.418 33.382 31.823 0.235 0.000 1.003 445 V HN 0.814 nan 8.190 nan 0.000 0.459 446 F N 4.359 124.367 119.950 0.096 0.000 2.831 446 F HA 0.472 5.006 4.527 0.012 0.000 0.346 446 F C 0.292 176.133 175.800 0.069 0.000 1.224 446 F CA -0.449 57.571 58.000 0.033 0.000 1.048 446 F CB 2.008 40.985 39.000 -0.038 0.000 1.339 446 F HN 0.412 nan 8.300 nan 0.000 0.514 447 S N 3.684 119.299 115.700 -0.142 0.000 2.562 447 S HA 0.577 5.053 4.470 0.010 0.000 0.246 447 S C 0.197 174.815 174.600 0.030 0.000 1.056 447 S CA -0.000 58.250 58.200 0.083 0.000 1.042 447 S CB 0.504 63.898 63.200 0.323 0.000 0.822 447 S HN 0.707 nan 8.310 nan 0.000 0.465 448 A N 3.669 126.311 122.820 -0.296 0.000 2.394 448 A HA 0.649 4.975 4.320 0.010 0.000 0.333 448 A C -2.668 174.965 177.584 0.081 0.000 1.397 448 A CA -1.853 50.118 52.037 -0.109 0.000 0.884 448 A CB 0.535 19.415 19.000 -0.201 0.000 1.147 448 A HN 0.209 nan 8.150 nan 0.000 0.505 449 P HA 0.093 nan 4.420 nan 0.000 0.276 449 P C 0.057 177.476 177.300 0.198 0.000 1.244 449 P CA -0.118 63.044 63.100 0.103 0.000 0.801 449 P CB 0.493 32.156 31.700 -0.061 0.000 1.006 450 N N 0.317 119.123 118.700 0.177 0.000 2.707 450 N HA -0.284 4.462 4.740 0.010 0.000 0.253 450 N C -0.829 174.818 175.510 0.229 0.000 0.998 450 N CA 0.357 53.507 53.050 0.167 0.000 0.751 450 N CB -2.219 36.342 38.487 0.123 0.000 0.920 450 N HN 0.417 nan 8.380 nan 0.000 0.539 451 Y N 0.860 121.259 120.300 0.166 0.000 2.887 451 Y HA -0.051 4.505 4.550 0.010 0.000 0.350 451 Y C 1.423 177.395 175.900 0.120 0.000 1.294 451 Y CA 0.928 59.143 58.100 0.192 0.000 1.622 451 Y CB -0.448 38.225 38.460 0.354 0.000 1.201 451 Y HN 0.481 nan 8.280 nan 0.000 0.546 452 C N 4.716 123.896 119.300 -0.201 0.000 4.475 452 C HA -0.244 4.223 4.460 0.010 0.000 0.280 452 C C 0.505 175.473 174.990 -0.038 0.000 1.338 452 C CA 0.453 59.319 59.018 -0.255 0.000 1.893 452 C CB -2.497 24.963 27.740 -0.466 0.000 1.299 452 C HN 1.028 nan 8.230 nan 0.000 0.767 453 D N -1.388 119.054 120.400 0.071 0.000 2.911 453 D HA -0.200 4.446 4.640 0.010 0.000 0.227 453 D C 0.935 177.268 176.300 0.054 0.000 1.164 453 D CA 1.692 55.757 54.000 0.107 0.000 0.782 453 D CB -0.735 40.147 40.800 0.136 0.000 1.094 453 D HN 0.814 nan 8.370 nan 0.000 0.425 454 Q N -1.455 118.371 119.800 0.043 0.000 2.599 454 Q HA 0.248 4.594 4.340 0.010 0.000 0.229 454 Q C 1.796 177.821 176.000 0.042 0.000 0.800 454 Q CA -0.088 55.731 55.803 0.027 0.000 0.937 454 Q CB 0.296 29.033 28.738 -0.002 0.000 1.285 454 Q HN 0.289 nan 8.270 nan 0.000 0.600 455 M N -0.039 119.605 119.600 0.074 0.000 2.431 455 M HA 0.249 4.735 4.480 0.010 0.000 0.237 455 M C 0.751 177.081 176.300 0.049 0.000 1.130 455 M CA 0.699 56.038 55.300 0.065 0.000 1.002 455 M CB 0.821 33.478 32.600 0.096 0.000 1.524 455 M HN 0.437 nan 8.290 nan 0.000 0.482 456 G N 2.385 111.218 108.800 0.055 0.000 2.189 456 G HA2 -0.266 3.700 3.960 0.010 0.000 0.267 456 G HA3 -0.266 3.700 3.960 0.010 0.000 0.267 456 G C 0.005 174.924 174.900 0.031 0.000 0.975 456 G CA 0.500 45.621 45.100 0.035 0.000 0.644 456 G HN 0.669 nan 8.290 nan 0.000 0.537 457 N N 0.168 118.901 118.700 0.055 0.000 2.483 457 N HA 0.347 5.093 4.740 0.010 0.000 0.269 457 N C -0.058 175.460 175.510 0.013 0.000 1.209 457 N CA -0.235 52.831 53.050 0.027 0.000 0.969 457 N CB 1.134 39.642 38.487 0.035 0.000 1.173 457 N HN 0.272 nan 8.380 nan 0.000 0.475 458 K N 0.061 120.447 120.400 -0.024 0.000 2.154 458 K HA 0.439 4.765 4.320 0.010 0.000 0.264 458 K C -0.189 176.370 176.600 -0.069 0.000 1.008 458 K CA -0.557 55.691 56.287 -0.065 0.000 0.937 458 K CB 1.197 33.668 32.500 -0.047 0.000 1.002 458 K HN 0.732 nan 8.250 nan 0.000 0.469 459 A N 1.008 123.665 122.820 -0.272 0.000 2.312 459 A HA 0.733 5.059 4.320 0.010 0.000 0.310 459 A C -0.490 176.896 177.584 -0.331 0.000 1.139 459 A CA -0.382 51.474 52.037 -0.301 0.000 0.886 459 A CB 1.195 19.858 19.000 -0.561 0.000 1.350 459 A HN 0.776 nan 8.150 nan 0.000 0.479 460 S N -2.112 113.594 115.700 0.010 0.000 2.757 460 S HA 0.818 5.294 4.470 0.010 0.000 0.285 460 S C -1.015 173.864 174.600 0.466 0.000 1.196 460 S CA -0.197 58.143 58.200 0.233 0.000 0.856 460 S CB 0.584 63.840 63.200 0.095 0.000 1.212 460 S HN 1.808 nan 8.310 nan 0.000 0.516 461 Y N -1.448 118.995 120.300 0.239 0.000 2.728 461 Y HA 0.869 5.427 4.550 0.013 0.000 0.330 461 Y C -1.292 174.568 175.900 -0.067 0.000 1.234 461 Y CA -1.589 56.552 58.100 0.068 0.000 1.070 461 Y CB 0.696 39.151 38.460 -0.009 0.000 1.300 461 Y HN 0.729 nan 8.280 nan 0.000 0.467 462 I N 1.044 121.644 120.570 0.050 0.000 2.509 462 I HA 0.370 4.546 4.170 0.010 0.000 0.293 462 I C -1.123 175.020 176.117 0.043 0.000 1.020 462 I CA -0.634 60.572 61.300 -0.157 0.000 1.088 462 I CB 2.033 39.906 38.000 -0.212 0.000 1.267 462 I HN 0.694 nan 8.210 nan 0.000 0.430 463 H N 5.961 125.023 119.070 -0.014 0.000 2.505 463 H HA 0.573 5.135 4.556 0.010 0.000 0.338 463 H C -1.037 174.258 175.328 -0.055 0.000 1.057 463 H CA -0.825 55.230 56.048 0.012 0.000 1.202 463 H CB 1.747 31.581 29.762 0.120 0.000 1.466 463 H HN 0.283 nan 8.280 nan 0.000 0.499 464 L N 3.768 125.030 121.223 0.065 0.000 2.331 464 L HA 0.401 4.747 4.340 0.010 0.000 0.275 464 L C -0.229 176.642 176.870 0.002 0.000 1.022 464 L CA -0.806 54.048 54.840 0.024 0.000 0.812 464 L CB 1.619 43.686 42.059 0.014 0.000 1.257 464 L HN 0.585 nan 8.230 nan 0.000 0.435 465 Q N 0.922 120.724 119.800 0.002 0.000 2.458 465 Q HA 0.401 4.747 4.340 0.010 0.000 0.282 465 Q C 0.686 176.684 176.000 -0.005 0.000 1.106 465 Q CA -0.625 55.169 55.803 -0.015 0.000 0.814 465 Q CB 1.811 30.537 28.738 -0.021 0.000 1.425 465 Q HN 0.698 nan 8.270 nan 0.000 0.437 466 G N 0.964 109.759 108.800 -0.008 0.000 2.440 466 G HA2 -0.289 3.677 3.960 0.010 0.000 0.218 466 G HA3 -0.289 3.677 3.960 0.010 0.000 0.218 466 G C 1.169 176.073 174.900 0.005 0.000 1.154 466 G CA 1.290 46.390 45.100 -0.001 0.000 0.767 466 G HN 0.672 nan 8.290 nan 0.000 0.552 467 S N -0.716 114.988 115.700 0.005 0.000 2.614 467 S HA 0.309 4.785 4.470 0.010 0.000 0.230 467 S C -0.032 174.577 174.600 0.015 0.000 0.952 467 S CA 0.329 58.535 58.200 0.010 0.000 0.949 467 S CB 0.287 63.491 63.200 0.007 0.000 0.786 467 S HN 0.341 nan 8.310 nan 0.000 0.478 468 D N 0.499 120.911 120.400 0.019 0.000 2.296 468 D HA 0.097 4.743 4.640 0.010 0.000 0.224 468 D C -0.390 175.934 176.300 0.040 0.000 1.324 468 D CA -0.394 53.622 54.000 0.027 0.000 0.940 468 D CB -0.133 40.678 40.800 0.019 0.000 1.492 468 D HN 0.179 nan 8.370 nan 0.000 0.531 469 L N 2.488 123.751 121.223 0.066 0.000 2.855 469 L HA 0.333 4.680 4.340 0.010 0.000 0.245 469 L C 1.107 178.076 176.870 0.165 0.000 1.276 469 L CA -0.046 54.849 54.840 0.092 0.000 1.118 469 L CB -0.383 41.728 42.059 0.087 0.000 1.444 469 L HN 0.162 nan 8.230 nan 0.000 0.440 470 R N 1.166 121.716 120.500 0.083 0.000 2.540 470 R HA 0.428 4.774 4.340 0.010 0.000 0.287 470 R C -2.381 173.906 176.300 -0.022 0.000 0.980 470 R CA -1.705 54.415 56.100 0.033 0.000 0.966 470 R CB 1.517 31.816 30.300 -0.003 0.000 1.106 470 R HN -0.122 nan 8.270 nan 0.000 0.480 471 P HA 0.103 nan 4.420 nan 0.000 0.285 471 P C -1.435 175.641 177.300 -0.374 0.000 1.259 471 P CA -0.332 62.580 63.100 -0.312 0.000 0.794 471 P CB 0.995 32.335 31.700 -0.600 0.000 0.940 472 Q N 2.031 121.610 119.800 -0.368 0.000 2.271 472 Q HA 0.540 4.886 4.340 0.010 0.000 0.258 472 Q C -0.914 174.675 176.000 -0.685 0.000 0.936 472 Q CA -0.352 55.219 55.803 -0.386 0.000 0.909 472 Q CB 1.169 29.786 28.738 -0.202 0.000 1.253 472 Q HN 0.351 nan 8.270 nan 0.000 0.440 473 F N 1.091 120.697 119.950 -0.574 0.000 2.427 473 F HA 0.322 4.856 4.527 0.012 0.000 0.346 473 F C -0.117 175.219 175.800 -0.773 0.000 1.120 473 F CA -0.666 56.921 58.000 -0.687 0.000 1.033 473 F CB 1.228 39.582 39.000 -1.077 0.000 1.126 473 F HN 0.533 nan 8.300 nan 0.000 0.462 474 H N 1.990 120.782 119.070 -0.462 0.000 2.638 474 H HA 0.322 4.884 4.556 0.011 0.000 0.317 474 H C -0.532 174.557 175.328 -0.398 0.000 1.006 474 H CA -0.628 55.083 56.048 -0.562 0.000 1.222 474 H CB 1.083 30.223 29.762 -1.036 0.000 1.419 474 H HN 0.600 nan 8.280 nan 0.000 0.489 475 Q N 2.321 122.081 119.800 -0.066 0.000 2.317 475 Q HA 0.443 4.789 4.340 0.010 0.000 0.229 475 Q C -0.894 175.236 176.000 0.216 0.000 0.984 475 Q CA -0.438 55.390 55.803 0.042 0.000 0.911 475 Q CB 1.162 29.926 28.738 0.044 0.000 1.217 475 Q HN 0.583 nan 8.270 nan 0.000 0.501 476 F N -2.795 117.189 119.950 0.057 0.000 2.741 476 F HA 0.709 5.243 4.527 0.012 0.000 0.311 476 F C -1.099 174.763 175.800 0.103 0.000 1.149 476 F CA -1.004 57.051 58.000 0.092 0.000 0.930 476 F CB 0.927 40.016 39.000 0.148 0.000 1.312 476 F HN 0.513 nan 8.300 nan 0.000 0.450 477 T N -0.595 114.071 114.554 0.187 0.000 2.887 477 T HA 0.857 5.213 4.350 0.010 0.000 0.292 477 T C -0.421 174.394 174.700 0.192 0.000 1.087 477 T CA -0.598 61.537 62.100 0.059 0.000 1.009 477 T CB 1.322 70.222 68.868 0.054 0.000 1.203 477 T HN 1.417 nan 8.240 nan 0.000 0.518 478 A N 1.191 124.094 122.820 0.138 0.000 2.477 478 A HA 0.581 4.907 4.320 0.010 0.000 0.246 478 A C 0.822 178.506 177.584 0.167 0.000 1.078 478 A CA -0.324 51.824 52.037 0.185 0.000 0.770 478 A CB -0.599 18.501 19.000 0.168 0.000 1.011 478 A HN 1.482 nan 8.150 nan 0.000 0.494 479 V N 0.568 120.591 119.914 0.182 0.000 3.369 479 V HA 0.651 4.777 4.120 0.010 0.000 0.309 479 V C -2.338 173.818 176.094 0.102 0.000 1.069 479 V CA -2.098 60.281 62.300 0.130 0.000 1.042 479 V CB -0.350 31.553 31.823 0.133 0.000 1.192 479 V HN 0.741 nan 8.190 nan 0.000 0.447 480 P HA 0.429 nan 4.420 nan 0.000 0.272 480 P C -1.129 176.126 177.300 -0.074 0.000 1.223 480 P CA 0.379 63.452 63.100 -0.046 0.000 0.784 480 P CB 0.137 31.799 31.700 -0.063 0.000 0.923 481 H N -0.700 118.260 119.070 -0.184 0.000 2.960 481 H HA 0.742 5.304 4.556 0.011 0.000 0.338 481 H C -2.773 172.349 175.328 -0.342 0.000 1.261 481 H CA -2.165 53.584 56.048 -0.498 0.000 1.136 481 H CB -0.367 29.220 29.762 -0.292 0.000 1.875 481 H HN 0.150 nan 8.280 nan 0.000 0.550 482 P HA 0.149 nan 4.420 nan 0.000 0.279 482 P C -0.444 177.000 177.300 0.241 0.000 1.276 482 P CA -0.671 62.408 63.100 -0.035 0.000 0.801 482 P CB 0.716 32.368 31.700 -0.079 0.000 1.127 483 N N 0.397 119.169 118.700 0.120 0.000 3.178 483 N HA 0.137 4.883 4.740 0.010 0.000 0.300 483 N C -1.065 174.542 175.510 0.163 0.000 1.242 483 N CA 0.089 53.203 53.050 0.107 0.000 1.192 483 N CB -1.010 37.493 38.487 0.026 0.000 1.463 483 N HN 0.041 nan 8.380 nan 0.000 0.539 484 V N 1.833 121.927 119.914 0.299 0.000 2.459 484 V HA 0.321 4.447 4.120 0.010 0.000 0.295 484 V C 0.602 176.738 176.094 0.070 0.000 1.029 484 V CA -1.024 61.355 62.300 0.132 0.000 0.874 484 V CB 1.614 33.486 31.823 0.081 0.000 0.985 484 V HN 0.235 nan 8.190 nan 0.000 0.438 485 K N 4.538 124.921 120.400 -0.030 0.000 2.295 485 K HA 0.320 4.646 4.320 0.010 0.000 0.270 485 K C -2.446 174.111 176.600 -0.071 0.000 1.011 485 K CA -1.301 54.973 56.287 -0.022 0.000 0.953 485 K CB 0.507 32.985 32.500 -0.038 0.000 0.956 485 K HN 0.402 nan 8.250 nan 0.000 0.477 486 P HA -0.063 nan 4.420 nan 0.000 0.267 486 P C 0.050 177.307 177.300 -0.072 0.000 1.201 486 P CA 0.444 63.504 63.100 -0.066 0.000 0.775 486 P CB 0.412 32.075 31.700 -0.062 0.000 0.854 487 M N 1.086 120.655 119.600 -0.052 0.000 2.937 487 M HA -0.320 4.166 4.480 0.010 0.000 0.191 487 M C 1.301 177.564 176.300 -0.063 0.000 0.626 487 M CA 1.506 56.795 55.300 -0.018 0.000 0.728 487 M CB -2.150 30.442 32.600 -0.013 0.000 2.616 487 M HN 0.389 nan 8.290 nan 0.000 0.285 488 A N -0.700 122.017 122.820 -0.172 0.000 2.001 488 A HA -0.251 4.075 4.320 0.010 0.000 0.224 488 A C 1.502 178.864 177.584 -0.371 0.000 1.203 488 A CA 2.516 54.336 52.037 -0.361 0.000 0.667 488 A CB -0.991 17.637 19.000 -0.620 0.000 0.823 488 A HN 0.822 nan 8.150 nan 0.000 0.473 489 Y N -1.058 119.206 120.300 -0.060 0.000 2.457 489 Y HA 0.537 5.095 4.550 0.012 0.000 0.263 489 Y C 1.558 177.428 175.900 -0.049 0.000 1.164 489 Y CA -0.344 57.722 58.100 -0.058 0.000 1.274 489 Y CB -0.311 38.108 38.460 -0.069 0.000 1.097 489 Y HN 0.400 nan 8.280 nan 0.000 0.523 490 A N 0.000 122.852 122.820 0.053 0.000 2.254 490 A HA 0.000 4.326 4.320 0.010 0.000 0.244 490 A CA 0.000 52.047 52.037 0.017 0.000 0.836 490 A CB 0.000 19.003 19.000 0.004 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486