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 3h63_1_C 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 0.000 175.942 175.900 0.070 0.000 1.272 176 Y CA 0.000 58.189 58.100 0.148 0.000 1.940 176 Y CB 0.000 38.578 38.460 0.197 0.000 1.050 177 S N 2.107 117.559 115.700 -0.413 0.000 2.578 177 S HA 0.459 4.928 4.470 -0.003 0.000 0.231 177 S C 0.785 174.882 174.600 -0.839 0.000 0.994 177 S CA 0.042 58.011 58.200 -0.385 0.000 0.956 177 S CB 0.527 63.688 63.200 -0.065 0.000 0.870 177 S HN 0.938 nan 8.310 nan 0.000 0.494 178 G N 2.703 110.399 108.800 -1.840 0.000 2.588 178 G HA2 0.499 4.458 3.960 -0.003 0.000 0.278 178 G HA3 0.499 4.458 3.960 -0.003 0.000 0.278 178 G C -2.724 171.444 174.900 -1.220 0.000 1.307 178 G CA -1.595 42.016 45.100 -2.481 0.000 1.016 178 G HN 0.248 nan 8.290 nan 0.000 0.503 179 P HA 0.226 nan 4.420 nan 0.000 0.269 179 P C -0.822 176.531 177.300 0.089 0.000 1.209 179 P CA 0.127 62.998 63.100 -0.382 0.000 0.776 179 P CB 0.883 32.220 31.700 -0.605 0.000 0.876 180 K N 2.142 122.667 120.400 0.208 0.000 2.464 180 K HA 0.431 4.749 4.320 -0.003 0.000 0.253 180 K C -0.016 176.617 176.600 0.055 0.000 0.933 180 K CA -0.996 55.388 56.287 0.162 0.000 0.801 180 K CB 1.954 34.484 32.500 0.051 0.000 1.271 180 K HN 0.432 nan 8.250 nan 0.000 0.430 181 L N 2.053 123.134 121.223 -0.237 0.000 2.485 181 L HA 0.056 4.394 4.340 -0.003 0.000 0.275 181 L C 0.671 177.406 176.870 -0.226 0.000 1.207 181 L CA 0.326 54.891 54.840 -0.460 0.000 0.855 181 L CB 0.195 41.965 42.059 -0.482 0.000 1.114 181 L HN 0.403 nan 8.230 nan 0.000 0.485 182 E N 3.352 123.426 120.200 -0.210 0.000 1.861 182 E HA 0.049 4.398 4.350 -0.003 0.000 0.263 182 E C -0.903 175.619 176.600 -0.130 0.000 1.137 182 E CA -0.193 56.130 56.400 -0.128 0.000 0.944 182 E CB 0.126 29.768 29.700 -0.097 0.000 1.092 182 E HN 0.458 nan 8.360 nan 0.000 0.420 183 D N 2.375 122.705 120.400 -0.116 0.000 2.739 183 D HA -0.151 4.487 4.640 -0.003 0.000 0.240 183 D C 0.796 177.020 176.300 -0.127 0.000 1.114 183 D CA 1.306 55.243 54.000 -0.105 0.000 0.695 183 D CB -1.299 39.449 40.800 -0.087 0.000 1.078 183 D HN 0.919 nan 8.370 nan 0.000 0.434 184 G N 0.100 108.807 108.800 -0.155 0.000 2.203 184 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.263 184 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.263 184 G C 0.232 175.007 174.900 -0.208 0.000 1.012 184 G CA 0.962 45.958 45.100 -0.174 0.000 0.749 184 G HN 0.567 nan 8.290 nan 0.000 0.512 185 K N 0.373 120.632 120.400 -0.235 0.000 2.378 185 K HA 0.579 4.897 4.320 -0.003 0.000 0.252 185 K C 0.022 176.428 176.600 -0.323 0.000 0.931 185 K CA -0.689 55.454 56.287 -0.240 0.000 0.794 185 K CB 2.170 34.567 32.500 -0.172 0.000 1.181 185 K HN 0.061 nan 8.250 nan 0.000 0.425 186 V N 3.648 123.361 119.914 -0.336 0.000 2.637 186 V HA 0.189 4.308 4.120 -0.003 0.000 0.296 186 V C 0.540 176.498 176.094 -0.226 0.000 1.046 186 V CA 0.035 62.120 62.300 -0.359 0.000 1.066 186 V CB 0.939 32.587 31.823 -0.291 0.000 0.968 186 V HN 0.990 nan 8.190 nan 0.000 0.483 187 T N 2.091 116.565 114.554 -0.133 0.000 2.907 187 T HA 0.461 4.809 4.350 -0.003 0.000 0.290 187 T C 0.997 175.659 174.700 -0.062 0.000 1.066 187 T CA -0.655 61.388 62.100 -0.095 0.000 1.012 187 T CB 1.609 70.444 68.868 -0.054 0.000 1.184 187 T HN 0.321 nan 8.240 nan 0.000 0.522 188 I N 1.537 122.069 120.570 -0.063 0.000 2.286 188 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 188 I C 2.223 178.330 176.117 -0.016 0.000 1.115 188 I CA 2.343 63.630 61.300 -0.021 0.000 1.392 188 I CB -1.001 37.029 38.000 0.050 0.000 1.065 188 I HN 0.883 nan 8.210 nan 0.000 0.418 189 S N 0.894 116.591 115.700 -0.005 0.000 2.368 189 S HA -0.254 4.214 4.470 -0.003 0.000 0.225 189 S C 2.066 176.651 174.600 -0.025 0.000 1.030 189 S CA 1.220 59.414 58.200 -0.011 0.000 0.999 189 S CB -1.389 61.808 63.200 -0.004 0.000 0.844 189 S HN 0.550 nan 8.310 nan 0.000 0.459 190 F N 2.362 122.228 119.950 -0.140 0.000 2.134 190 F HA -0.033 4.493 4.527 -0.003 0.000 0.299 190 F C 2.258 177.934 175.800 -0.206 0.000 1.097 190 F CA 1.339 59.237 58.000 -0.170 0.000 1.264 190 F CB -0.328 38.565 39.000 -0.179 0.000 1.001 190 F HN 0.047 nan 8.300 nan 0.000 0.479 191 M N 0.585 120.048 119.600 -0.229 0.000 2.159 191 M HA -0.173 4.305 4.480 -0.003 0.000 0.263 191 M C 2.033 178.133 176.300 -0.332 0.000 1.063 191 M CA 1.585 56.625 55.300 -0.434 0.000 1.110 191 M CB -1.181 31.054 32.600 -0.610 0.000 1.374 191 M HN 0.179 nan 8.290 nan 0.000 0.411 192 K N -0.035 120.252 120.400 -0.188 0.000 2.057 192 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 192 K C 1.939 178.459 176.600 -0.133 0.000 1.050 192 K CA 1.120 57.348 56.287 -0.097 0.000 0.935 192 K CB -0.118 32.359 32.500 -0.039 0.000 0.715 192 K HN 0.452 nan 8.250 nan 0.000 0.439 193 E N 0.852 120.921 120.200 -0.218 0.000 2.077 193 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 193 E C 2.031 178.450 176.600 -0.303 0.000 0.989 193 E CA 0.776 57.038 56.400 -0.230 0.000 0.800 193 E CB -0.081 29.450 29.700 -0.281 0.000 0.746 193 E HN 0.093 nan 8.360 nan 0.000 0.452 194 L N 0.771 121.649 121.223 -0.576 0.000 2.012 194 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 194 L C 2.228 178.877 176.870 -0.368 0.000 1.073 194 L CA 1.743 56.181 54.840 -0.668 0.000 0.748 194 L CB -0.276 41.233 42.059 -0.917 0.000 0.891 194 L HN 0.142 nan 8.230 nan 0.000 0.431 195 M N -1.459 118.066 119.600 -0.124 0.000 2.159 195 M HA -0.230 4.248 4.480 -0.003 0.000 0.263 195 M C 2.304 178.736 176.300 0.220 0.000 1.063 195 M CA 1.844 57.261 55.300 0.195 0.000 1.110 195 M CB -0.358 32.365 32.600 0.204 0.000 1.374 195 M HN 0.342 nan 8.290 nan 0.000 0.411 196 Q N 0.175 120.043 119.800 0.113 0.000 2.079 196 Q HA -0.177 4.161 4.340 -0.003 0.000 0.200 196 Q C 1.814 177.926 176.000 0.186 0.000 0.974 196 Q CA 1.743 57.631 55.803 0.142 0.000 0.840 196 Q CB -0.525 28.275 28.738 0.103 0.000 0.898 196 Q HN 0.634 nan 8.270 nan 0.000 0.430 197 W N -0.386 120.866 121.300 -0.080 0.000 2.318 197 W HA -0.290 4.369 4.660 -0.003 0.000 0.313 197 W C 1.226 177.781 176.519 0.059 0.000 1.221 197 W CA 1.539 58.840 57.345 -0.073 0.000 1.266 197 W CB -0.173 29.157 29.460 -0.217 0.000 1.150 197 W HN 0.259 nan 8.180 nan 0.000 0.496 198 Y N 0.657 121.012 120.300 0.092 0.000 2.220 198 Y HA -0.165 4.384 4.550 -0.003 0.000 0.291 198 Y C 2.502 178.351 175.900 -0.086 0.000 1.129 198 Y CA 1.486 59.490 58.100 -0.160 0.000 1.161 198 Y CB -1.386 36.731 38.460 -0.571 0.000 0.997 198 Y HN -0.007 nan 8.280 nan 0.000 0.522 199 K N 0.259 120.839 120.400 0.299 0.000 2.113 199 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 199 K C 0.691 177.454 176.600 0.272 0.000 1.047 199 K CA 1.906 58.369 56.287 0.294 0.000 0.928 199 K CB -0.121 32.533 32.500 0.257 0.000 0.716 199 K HN 0.174 nan 8.250 nan 0.000 0.446 200 D N 0.817 121.292 120.400 0.124 0.000 2.324 200 D HA -0.034 4.605 4.640 -0.003 0.000 0.235 200 D C -0.222 176.059 176.300 -0.031 0.000 1.095 200 D CA 0.405 54.419 54.000 0.023 0.000 0.871 200 D CB 0.382 41.134 40.800 -0.079 0.000 0.906 200 D HN 0.264 nan 8.370 nan 0.000 0.522 201 Q N -0.607 119.219 119.800 0.043 0.000 2.502 201 Q HA -0.194 4.145 4.340 -0.003 0.000 0.273 201 Q C -0.343 175.615 176.000 -0.069 0.000 1.127 201 Q CA 0.852 56.688 55.803 0.055 0.000 0.952 201 Q CB -1.346 27.458 28.738 0.111 0.000 1.333 201 Q HN 0.363 nan 8.270 nan 0.000 0.494 202 K N 0.672 120.931 120.400 -0.236 0.000 2.185 202 K HA 0.594 4.912 4.320 -0.003 0.000 0.240 202 K C -0.149 176.459 176.600 0.012 0.000 0.983 202 K CA -0.759 55.277 56.287 -0.417 0.000 0.873 202 K CB 1.421 33.039 32.500 -1.470 0.000 1.118 202 K HN -0.035 nan 8.250 nan 0.000 0.441 203 K N 1.749 122.317 120.400 0.279 0.000 2.182 203 K HA 0.245 4.564 4.320 -0.003 0.000 0.262 203 K C -0.941 176.149 176.600 0.816 0.000 0.957 203 K CA -0.779 55.797 56.287 0.483 0.000 0.842 203 K CB 0.905 33.516 32.500 0.184 0.000 1.099 203 K HN 0.354 nan 8.250 nan 0.000 0.438 204 L N 4.345 126.019 121.223 0.752 0.000 2.410 204 L HA 0.137 4.476 4.340 -0.003 0.000 0.273 204 L C -0.276 176.875 176.870 0.468 0.000 1.152 204 L CA 0.311 55.493 54.840 0.569 0.000 0.855 204 L CB 0.141 42.488 42.059 0.480 0.000 1.129 204 L HN 0.701 nan 8.230 nan 0.000 0.463 205 H N 3.532 122.652 119.070 0.083 0.000 3.001 205 H HA 0.018 4.572 4.556 -0.003 0.000 0.334 205 H C 1.307 176.665 175.328 0.050 0.000 1.034 205 H CA 1.104 57.018 56.048 -0.225 0.000 1.420 205 H CB 0.689 29.880 29.762 -0.952 0.000 1.405 205 H HN 0.690 nan 8.280 nan 0.000 0.593 206 R N 3.715 124.213 120.500 -0.004 0.000 2.133 206 R HA -0.219 4.119 4.340 -0.003 0.000 0.247 206 R C 1.326 177.691 176.300 0.108 0.000 1.151 206 R CA 2.016 58.169 56.100 0.087 0.000 0.971 206 R CB -0.231 30.098 30.300 0.047 0.000 0.866 206 R HN 0.547 nan 8.270 nan 0.000 0.447 207 K N 0.381 120.953 120.400 0.286 0.000 2.147 207 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 207 K C 2.228 178.890 176.600 0.103 0.000 1.049 207 K CA 1.618 57.998 56.287 0.156 0.000 0.936 207 K CB -0.110 32.435 32.500 0.077 0.000 0.722 207 K HN 0.259 nan 8.250 nan 0.000 0.446 208 C N 0.403 119.756 119.300 0.089 0.000 2.466 208 C HA 0.027 4.485 4.460 -0.003 0.000 0.278 208 C C 2.902 177.916 174.990 0.040 0.000 1.288 208 C CA 0.609 59.650 59.018 0.039 0.000 1.722 208 C CB -0.742 27.056 27.740 0.098 0.000 2.017 208 C HN 0.532 nan 8.230 nan 0.000 0.488 209 A N -0.215 122.644 122.820 0.065 0.000 1.883 209 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 209 A C 2.008 179.523 177.584 -0.115 0.000 1.186 209 A CA 1.984 54.007 52.037 -0.022 0.000 0.624 209 A CB -1.077 17.805 19.000 -0.197 0.000 0.822 209 A HN 0.680 nan 8.150 nan 0.000 0.444 210 Y N 0.235 120.416 120.300 -0.199 0.000 2.128 210 Y HA -0.259 4.290 4.550 -0.003 0.000 0.284 210 Y C 2.556 178.348 175.900 -0.180 0.000 1.154 210 Y CA 2.334 60.309 58.100 -0.208 0.000 1.149 210 Y CB -0.244 38.123 38.460 -0.155 0.000 0.976 210 Y HN 0.287 nan 8.280 nan 0.000 0.505 211 Q N 0.509 120.221 119.800 -0.148 0.000 2.096 211 Q HA -0.186 4.152 4.340 -0.003 0.000 0.204 211 Q C 2.483 178.306 176.000 -0.295 0.000 0.982 211 Q CA 2.068 57.726 55.803 -0.243 0.000 0.850 211 Q CB -0.532 28.127 28.738 -0.132 0.000 0.901 211 Q HN 0.654 nan 8.270 nan 0.000 0.422 212 I N 0.303 120.739 120.570 -0.223 0.000 2.179 212 I HA -0.299 3.870 4.170 -0.003 0.000 0.242 212 I C 2.258 178.208 176.117 -0.278 0.000 1.088 212 I CA 0.916 62.103 61.300 -0.189 0.000 1.357 212 I CB -0.291 37.685 38.000 -0.039 0.000 1.051 212 I HN 0.148 nan 8.210 nan 0.000 0.409 213 L N 0.209 121.219 121.223 -0.355 0.000 2.017 213 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 213 L C 2.716 179.304 176.870 -0.469 0.000 1.073 213 L CA 1.364 55.928 54.840 -0.460 0.000 0.745 213 L CB -0.789 40.948 42.059 -0.536 0.000 0.894 213 L HN 0.244 nan 8.230 nan 0.000 0.432 214 V N -2.944 116.639 119.914 -0.552 0.000 2.427 214 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 214 V C 2.174 178.061 176.094 -0.345 0.000 1.051 214 V CA 1.396 63.410 62.300 -0.476 0.000 1.048 214 V CB -0.876 30.588 31.823 -0.598 0.000 0.666 214 V HN 0.473 nan 8.190 nan 0.000 0.456 215 Q N -0.027 119.579 119.800 -0.324 0.000 2.079 215 Q HA -0.075 4.263 4.340 -0.003 0.000 0.200 215 Q C 2.483 178.334 176.000 -0.247 0.000 0.974 215 Q CA 1.851 57.503 55.803 -0.253 0.000 0.840 215 Q CB -0.279 28.324 28.738 -0.226 0.000 0.898 215 Q HN 0.576 nan 8.270 nan 0.000 0.430 216 V N 1.020 120.755 119.914 -0.298 0.000 2.548 216 V HA -0.211 3.907 4.120 -0.003 0.000 0.249 216 V C 2.234 178.151 176.094 -0.295 0.000 1.055 216 V CA 1.524 63.638 62.300 -0.309 0.000 1.065 216 V CB -0.229 31.312 31.823 -0.470 0.000 0.681 216 V HN 0.265 nan 8.190 nan 0.000 0.462 217 K N -0.070 120.143 120.400 -0.312 0.000 2.063 217 K HA -0.281 4.037 4.320 -0.003 0.000 0.208 217 K C 2.074 178.497 176.600 -0.295 0.000 1.048 217 K CA 2.149 58.293 56.287 -0.238 0.000 0.928 217 K CB -0.116 32.267 32.500 -0.196 0.000 0.713 217 K HN 0.564 nan 8.250 nan 0.000 0.442 218 E N 0.255 120.292 120.200 -0.273 0.000 2.051 218 E HA -0.160 4.189 4.350 -0.003 0.000 0.192 218 E C 1.764 178.221 176.600 -0.239 0.000 0.991 218 E CA 1.595 57.835 56.400 -0.267 0.000 0.799 218 E CB -0.132 29.442 29.700 -0.210 0.000 0.748 218 E HN 0.125 nan 8.360 nan 0.000 0.449 219 V N 0.714 120.519 119.914 -0.181 0.000 2.261 219 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 219 V C 2.492 178.527 176.094 -0.098 0.000 1.047 219 V CA 1.930 64.159 62.300 -0.119 0.000 1.015 219 V CB -0.539 31.237 31.823 -0.079 0.000 0.642 219 V HN 0.334 nan 8.190 nan 0.000 0.446 220 L N 0.862 122.033 121.223 -0.087 0.000 2.083 220 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 220 L C 2.662 179.506 176.870 -0.042 0.000 1.083 220 L CA 1.809 56.660 54.840 0.017 0.000 0.752 220 L CB -0.785 41.346 42.059 0.119 0.000 0.899 220 L HN 0.563 nan 8.230 nan 0.000 0.433 221 S N -0.900 114.565 115.700 -0.391 0.000 2.469 221 S HA -0.104 4.364 4.470 -0.003 0.000 0.238 221 S C 1.729 176.022 174.600 -0.512 0.000 0.998 221 S CA 0.642 58.258 58.200 -0.973 0.000 0.957 221 S CB -0.152 62.050 63.200 -1.663 0.000 0.764 221 S HN 0.266 nan 8.310 nan 0.000 0.514 222 K N 0.950 121.197 120.400 -0.254 0.000 2.393 222 K HA 0.401 4.719 4.320 -0.003 0.000 0.193 222 K C 0.457 177.040 176.600 -0.027 0.000 1.026 222 K CA -0.069 56.138 56.287 -0.133 0.000 1.064 222 K CB -0.357 32.075 32.500 -0.113 0.000 0.833 222 K HN 0.472 nan 8.250 nan 0.000 0.521 223 L N 0.876 122.113 121.223 0.024 0.000 2.418 223 L HA 0.183 4.522 4.340 -0.003 0.000 0.265 223 L C 0.981 177.920 176.870 0.115 0.000 1.143 223 L CA -0.493 54.395 54.840 0.080 0.000 0.809 223 L CB 0.962 43.090 42.059 0.115 0.000 1.124 223 L HN -0.073 nan 8.230 nan 0.000 0.456 224 S N 0.179 115.937 115.700 0.097 0.000 2.584 224 S HA 0.026 4.494 4.470 -0.003 0.000 0.270 224 S C 1.209 175.882 174.600 0.122 0.000 1.346 224 S CA -0.390 57.871 58.200 0.101 0.000 1.018 224 S CB 1.028 64.271 63.200 0.071 0.000 0.899 224 S HN 0.684 nan 8.310 nan 0.000 0.542 225 T N 2.819 117.445 114.554 0.119 0.000 2.881 225 T HA -0.046 4.302 4.350 -0.003 0.000 0.270 225 T C 0.403 175.164 174.700 0.101 0.000 1.068 225 T CA 0.884 63.054 62.100 0.116 0.000 1.131 225 T CB -0.273 68.655 68.868 0.100 0.000 0.871 225 T HN 0.428 nan 8.240 nan 0.000 0.479 226 L N 2.388 123.661 121.223 0.084 0.000 2.277 226 L HA 0.474 4.813 4.340 -0.003 0.000 0.284 226 L C -0.686 176.216 176.870 0.054 0.000 1.028 226 L CA -0.637 54.245 54.840 0.069 0.000 0.835 226 L CB 0.974 43.070 42.059 0.063 0.000 1.215 226 L HN -0.180 nan 8.230 nan 0.000 0.425 227 V N 5.021 124.962 119.914 0.045 0.000 2.508 227 V HA 0.250 4.368 4.120 -0.003 0.000 0.281 227 V C 0.135 176.218 176.094 -0.020 0.000 1.041 227 V CA -0.326 61.986 62.300 0.021 0.000 1.016 227 V CB 0.889 32.721 31.823 0.014 0.000 0.984 227 V HN 0.728 nan 8.190 nan 0.000 0.478 228 E N 2.974 123.163 120.200 -0.019 0.000 2.155 228 E HA 0.481 4.830 4.350 -0.003 0.000 0.264 228 E C -0.825 175.747 176.600 -0.047 0.000 0.886 228 E CA -0.453 55.928 56.400 -0.032 0.000 0.752 228 E CB 1.826 31.519 29.700 -0.012 0.000 1.133 228 E HN 0.639 nan 8.360 nan 0.000 0.414 229 T N 2.009 116.519 114.554 -0.074 0.000 2.807 229 T HA 0.351 4.699 4.350 -0.003 0.000 0.279 229 T C -0.344 174.326 174.700 -0.049 0.000 0.993 229 T CA -0.575 61.478 62.100 -0.079 0.000 0.970 229 T CB 1.583 70.358 68.868 -0.155 0.000 0.950 229 T HN 0.203 nan 8.240 nan 0.000 0.441 230 T N 4.030 118.568 114.554 -0.027 0.000 2.758 230 T HA 0.500 4.848 4.350 -0.003 0.000 0.285 230 T C -0.181 174.517 174.700 -0.003 0.000 0.981 230 T CA -0.535 61.556 62.100 -0.014 0.000 0.965 230 T CB 0.345 69.209 68.868 -0.006 0.000 0.927 230 T HN 0.329 nan 8.240 nan 0.000 0.448 231 L N 3.992 125.212 121.223 -0.005 0.000 2.272 231 L HA 0.437 4.775 4.340 -0.003 0.000 0.289 231 L C 0.679 177.552 176.870 0.004 0.000 1.032 231 L CA -0.888 53.954 54.840 0.003 0.000 0.810 231 L CB 1.104 43.158 42.059 -0.007 0.000 1.205 231 L HN 0.458 nan 8.230 nan 0.000 0.422 232 K N 1.621 122.027 120.400 0.010 0.000 2.187 232 K HA -0.018 4.300 4.320 -0.003 0.000 0.247 232 K C 1.191 177.792 176.600 0.001 0.000 1.019 232 K CA -0.150 56.141 56.287 0.007 0.000 0.893 232 K CB 0.600 33.106 32.500 0.011 0.000 1.025 232 K HN 0.663 nan 8.250 nan 0.000 0.500 233 E N -0.048 120.153 120.200 0.000 0.000 2.130 233 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 233 E C 1.076 177.672 176.600 -0.006 0.000 0.998 233 E CA 1.918 58.317 56.400 -0.002 0.000 0.806 233 E CB -0.260 29.439 29.700 -0.000 0.000 0.738 233 E HN 0.702 nan 8.360 nan 0.000 0.459 234 T N -2.068 112.481 114.554 -0.008 0.000 3.086 234 T HA 0.140 4.489 4.350 -0.003 0.000 0.250 234 T C 0.343 175.028 174.700 -0.024 0.000 1.074 234 T CA -0.409 61.682 62.100 -0.015 0.000 0.988 234 T CB 0.045 68.904 68.868 -0.014 0.000 0.988 234 T HN 0.094 nan 8.240 nan 0.000 0.530 235 E N 1.911 122.099 120.200 -0.019 0.000 2.301 235 E HA 0.429 4.778 4.350 -0.003 0.000 0.275 235 E C -0.244 176.331 176.600 -0.043 0.000 1.030 235 E CA -0.671 55.714 56.400 -0.025 0.000 0.852 235 E CB 1.082 30.783 29.700 0.002 0.000 1.060 235 E HN 0.591 nan 8.360 nan 0.000 0.401 236 K N 1.998 122.353 120.400 -0.075 0.000 2.306 236 K HA 0.758 5.076 4.320 -0.003 0.000 0.236 236 K C -0.916 175.610 176.600 -0.123 0.000 1.013 236 K CA -0.832 55.384 56.287 -0.118 0.000 0.857 236 K CB 1.845 34.221 32.500 -0.207 0.000 1.214 236 K HN 0.465 nan 8.250 nan 0.000 0.449 237 I N 0.194 120.678 120.570 -0.143 0.000 2.827 237 I HA 0.272 4.440 4.170 -0.003 0.000 0.298 237 I C -1.538 174.478 176.117 -0.169 0.000 1.235 237 I CA -0.420 60.796 61.300 -0.140 0.000 1.021 237 I CB 2.877 40.845 38.000 -0.053 0.000 1.259 237 I HN 0.803 nan 8.210 nan 0.000 0.427 238 T N 5.486 119.883 114.554 -0.262 0.000 2.794 238 T HA 0.531 4.879 4.350 -0.003 0.000 0.280 238 T C -0.814 173.782 174.700 -0.172 0.000 0.987 238 T CA -0.386 61.586 62.100 -0.214 0.000 0.993 238 T CB 1.475 69.976 68.868 -0.611 0.000 0.939 238 T HN 0.245 nan 8.240 nan 0.000 0.449 239 V N 3.092 122.981 119.914 -0.042 0.000 2.384 239 V HA 0.417 4.535 4.120 -0.003 0.000 0.287 239 V C -0.008 176.068 176.094 -0.031 0.000 1.020 239 V CA -0.831 61.438 62.300 -0.052 0.000 0.850 239 V CB 1.076 32.901 31.823 0.003 0.000 0.987 239 V HN 1.020 nan 8.190 nan 0.000 0.436 240 C N 3.730 122.921 119.300 -0.183 0.000 2.435 240 C HA 0.879 5.337 4.460 -0.003 0.000 0.333 240 C C 1.219 176.197 174.990 -0.020 0.000 1.202 240 C CA -0.307 58.628 59.018 -0.137 0.000 1.830 240 C CB 1.149 28.569 27.740 -0.534 0.000 2.326 240 C HN 1.060 nan 8.230 nan 0.000 0.507 241 G N 0.885 109.717 108.800 0.053 0.000 2.695 241 G HA2 0.423 4.381 3.960 -0.003 0.000 0.213 241 G HA3 0.423 4.381 3.960 -0.003 0.000 0.213 241 G C -0.854 174.026 174.900 -0.033 0.000 1.406 241 G CA -0.265 44.858 45.100 0.038 0.000 1.049 241 G HN 0.742 nan 8.290 nan 0.000 0.573 242 D N -0.300 119.981 120.400 -0.199 0.000 2.506 242 D HA 0.266 4.905 4.640 -0.003 0.000 0.234 242 D C 1.354 177.443 176.300 -0.352 0.000 1.143 242 D CA 0.967 54.755 54.000 -0.354 0.000 0.871 242 D CB 1.182 41.712 40.800 -0.449 0.000 1.190 242 D HN 0.398 nan 8.370 nan 0.000 0.459 243 T N -2.579 111.853 114.554 -0.204 0.000 2.964 243 T HA -0.021 4.327 4.350 -0.003 0.000 0.250 243 T C 0.494 175.231 174.700 0.062 0.000 0.982 243 T CA -0.256 61.835 62.100 -0.015 0.000 0.959 243 T CB -0.047 68.899 68.868 0.130 0.000 1.141 243 T HN 0.479 nan 8.240 nan 0.000 0.494 244 H N 2.058 121.134 119.070 0.011 0.000 2.527 244 H HA -0.160 4.394 4.556 -0.003 0.000 0.321 244 H C 1.550 176.934 175.328 0.093 0.000 1.092 244 H CA 1.079 57.146 56.048 0.032 0.000 1.118 244 H CB -1.846 27.994 29.762 0.131 0.000 1.536 244 H HN 0.968 nan 8.280 nan 0.000 0.407 245 G N 0.749 109.657 108.800 0.181 0.000 2.168 245 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.257 245 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.257 245 G C 0.429 175.531 174.900 0.336 0.000 0.997 245 G CA 0.569 45.803 45.100 0.224 0.000 0.708 245 G HN 0.615 nan 8.290 nan 0.000 0.520 246 Q N -0.539 119.440 119.800 0.298 0.000 3.027 246 Q HA 0.423 4.761 4.340 -0.003 0.000 0.260 246 Q C 1.215 177.380 176.000 0.275 0.000 1.379 246 Q CA -0.760 55.241 55.803 0.329 0.000 1.038 246 Q CB -0.050 28.853 28.738 0.276 0.000 1.578 246 Q HN 0.472 nan 8.270 nan 0.000 0.571 247 F N 0.618 120.656 119.950 0.146 0.000 2.161 247 F HA -0.264 4.262 4.527 -0.003 0.000 0.300 247 F C 0.916 176.585 175.800 -0.219 0.000 1.089 247 F CA 1.648 59.590 58.000 -0.095 0.000 1.282 247 F CB 0.136 38.987 39.000 -0.249 0.000 1.010 247 F HN 0.397 nan 8.300 nan 0.000 0.485 248 Y N 0.414 120.615 120.300 -0.165 0.000 2.293 248 Y HA -0.170 4.379 4.550 -0.003 0.000 0.291 248 Y C 2.367 178.187 175.900 -0.134 0.000 1.137 248 Y CA 1.381 59.361 58.100 -0.199 0.000 1.202 248 Y CB -0.792 37.638 38.460 -0.051 0.000 0.990 248 Y HN 0.077 nan 8.280 nan 0.000 0.537 249 D N -0.205 120.259 120.400 0.107 0.000 2.149 249 D HA -0.128 4.511 4.640 -0.003 0.000 0.201 249 D C 2.180 178.454 176.300 -0.044 0.000 0.972 249 D CA 0.759 54.840 54.000 0.134 0.000 0.835 249 D CB -0.377 40.589 40.800 0.277 0.000 0.966 249 D HN 0.266 nan 8.370 nan 0.000 0.476 250 L N 1.112 122.228 121.223 -0.177 0.000 2.012 250 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 250 L C 2.230 178.724 176.870 -0.627 0.000 1.073 250 L CA 1.431 56.032 54.840 -0.398 0.000 0.748 250 L CB -0.621 41.213 42.059 -0.374 0.000 0.891 250 L HN -0.016 nan 8.230 nan 0.000 0.431 251 L N -0.398 120.477 121.223 -0.581 0.000 2.079 251 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 251 L C 2.392 179.134 176.870 -0.213 0.000 1.081 251 L CA 1.635 56.249 54.840 -0.375 0.000 0.752 251 L CB -0.882 40.932 42.059 -0.409 0.000 0.896 251 L HN 0.445 nan 8.230 nan 0.000 0.433 252 N N 0.806 119.394 118.700 -0.187 0.000 2.120 252 N HA -0.178 4.560 4.740 -0.003 0.000 0.188 252 N C 1.772 177.149 175.510 -0.222 0.000 1.024 252 N CA 1.289 54.271 53.050 -0.114 0.000 0.852 252 N CB -0.133 38.346 38.487 -0.013 0.000 1.003 252 N HN 0.231 nan 8.380 nan 0.000 0.424 253 I N -0.435 119.892 120.570 -0.405 0.000 2.151 253 I HA -0.297 3.872 4.170 -0.003 0.000 0.243 253 I C 1.423 177.406 176.117 -0.224 0.000 1.080 253 I CA 1.025 62.031 61.300 -0.490 0.000 1.339 253 I CB -0.391 37.285 38.000 -0.540 0.000 1.039 253 I HN 0.082 nan 8.210 nan 0.000 0.409 254 F N 1.078 120.944 119.950 -0.139 0.000 2.293 254 F HA -0.141 4.384 4.527 -0.003 0.000 0.300 254 F C 2.472 178.232 175.800 -0.067 0.000 1.086 254 F CA 1.010 58.946 58.000 -0.106 0.000 1.375 254 F CB -0.948 37.968 39.000 -0.141 0.000 1.045 254 F HN 0.157 nan 8.300 nan 0.000 0.516 255 E N 0.037 120.296 120.200 0.098 0.000 2.112 255 E HA -0.099 4.250 4.350 -0.003 0.000 0.190 255 E C 2.296 178.922 176.600 0.043 0.000 0.979 255 E CA 0.737 57.174 56.400 0.061 0.000 0.814 255 E CB -0.245 29.479 29.700 0.040 0.000 0.762 255 E HN 0.343 nan 8.360 nan 0.000 0.460 256 L N 0.581 121.815 121.223 0.018 0.000 2.109 256 L HA -0.105 4.233 4.340 -0.003 0.000 0.207 256 L C 2.048 178.949 176.870 0.052 0.000 1.086 256 L CA 0.935 55.800 54.840 0.043 0.000 0.760 256 L CB -0.119 41.979 42.059 0.064 0.000 0.910 256 L HN 0.100 nan 8.230 nan 0.000 0.437 257 N N -0.607 118.102 118.700 0.015 0.000 2.184 257 N HA 0.187 4.925 4.740 -0.003 0.000 0.206 257 N C 0.158 175.698 175.510 0.050 0.000 1.151 257 N CA 0.686 53.732 53.050 -0.008 0.000 0.878 257 N CB 0.909 39.225 38.487 -0.286 0.000 1.014 257 N HN 0.262 nan 8.380 nan 0.000 0.512 258 G N 0.342 109.195 108.800 0.088 0.000 2.692 258 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.686 258 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.686 258 G C -0.757 174.195 174.900 0.086 0.000 1.243 258 G CA -0.559 44.581 45.100 0.065 0.000 0.782 258 G HN 0.190 nan 8.290 nan 0.000 0.625 259 L N 2.112 123.299 121.223 -0.061 0.000 2.483 259 L HA 0.223 4.561 4.340 -0.003 0.000 0.275 259 L C -1.349 175.331 176.870 -0.317 0.000 1.220 259 L CA -1.251 53.391 54.840 -0.331 0.000 0.833 259 L CB 0.358 42.274 42.059 -0.238 0.000 1.102 259 L HN 0.387 nan 8.230 nan 0.000 0.490 260 P HA 0.052 nan 4.420 nan 0.000 0.267 260 P C -0.751 176.216 177.300 -0.556 0.000 1.200 260 P CA 0.042 62.908 63.100 -0.390 0.000 0.772 260 P CB 0.926 32.186 31.700 -0.733 0.000 0.855 261 S N 0.074 115.390 115.700 -0.640 0.000 2.655 261 S HA 0.252 4.720 4.470 -0.003 0.000 0.266 261 S C 0.478 174.641 174.600 -0.729 0.000 1.149 261 S CA -0.701 56.860 58.200 -1.066 0.000 0.818 261 S CB 0.510 63.397 63.200 -0.523 0.000 1.130 261 S HN 0.189 nan 8.310 nan 0.000 0.476 262 E N 0.963 120.771 120.200 -0.653 0.000 2.265 262 E HA 0.009 4.357 4.350 -0.003 0.000 0.196 262 E C 1.560 177.821 176.600 -0.565 0.000 0.996 262 E CA 1.706 57.654 56.400 -0.755 0.000 0.832 262 E CB -0.279 29.116 29.700 -0.508 0.000 0.756 262 E HN 0.798 nan 8.360 nan 0.000 0.491 263 T N -3.201 111.153 114.554 -0.335 0.000 3.054 263 T HA 0.119 4.467 4.350 -0.003 0.000 0.255 263 T C 0.537 175.128 174.700 -0.181 0.000 1.035 263 T CA -0.410 61.563 62.100 -0.210 0.000 0.941 263 T CB -0.031 68.744 68.868 -0.155 0.000 1.026 263 T HN -0.011 nan 8.240 nan 0.000 0.533 264 N N 2.163 120.743 118.700 -0.200 0.000 2.733 264 N HA 0.295 5.033 4.740 -0.003 0.000 0.271 264 N C -3.212 172.240 175.510 -0.098 0.000 1.720 264 N CA -1.480 51.468 53.050 -0.170 0.000 0.803 264 N CB 1.449 39.854 38.487 -0.137 0.000 1.208 264 N HN 0.149 nan 8.380 nan 0.000 0.498 265 P HA 0.186 nan 4.420 nan 0.000 0.274 265 P C -1.306 176.001 177.300 0.012 0.000 1.231 265 P CA 0.288 63.453 63.100 0.108 0.000 0.790 265 P CB 0.607 32.418 31.700 0.185 0.000 0.951 266 Y N 0.427 120.770 120.300 0.072 0.000 2.499 266 Y HA 0.569 5.117 4.550 -0.003 0.000 0.347 266 Y C 0.143 175.987 175.900 -0.093 0.000 0.987 266 Y CA -0.615 57.448 58.100 -0.062 0.000 1.044 266 Y CB 1.760 40.199 38.460 -0.035 0.000 1.245 266 Y HN 0.130 nan 8.280 nan 0.000 0.461 267 I N 3.153 123.731 120.570 0.013 0.000 2.436 267 I HA 0.317 4.485 4.170 -0.003 0.000 0.289 267 I C -1.430 174.633 176.117 -0.089 0.000 1.010 267 I CA -0.544 60.778 61.300 0.037 0.000 1.098 267 I CB 1.308 39.328 38.000 0.033 0.000 1.266 267 I HN 0.376 nan 8.210 nan 0.000 0.434 268 F N 4.287 124.264 119.950 0.046 0.000 2.388 268 F HA 0.299 4.824 4.527 -0.003 0.000 0.358 268 F C 0.782 176.745 175.800 0.273 0.000 1.122 268 F CA -0.569 57.536 58.000 0.175 0.000 1.056 268 F CB 0.996 40.106 39.000 0.185 0.000 1.155 268 F HN 0.386 nan 8.300 nan 0.000 0.461 269 N N 3.127 121.989 118.700 0.270 0.000 3.250 269 N HA 0.367 5.105 4.740 -0.003 0.000 0.307 269 N C 0.227 175.787 175.510 0.082 0.000 1.355 269 N CA 0.637 53.787 53.050 0.166 0.000 1.192 269 N CB -0.263 38.291 38.487 0.110 0.000 1.478 269 N HN 0.875 nan 8.380 nan 0.000 0.543 270 G N 1.066 109.736 108.800 -0.217 0.000 2.829 270 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.628 270 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.628 270 G C -0.717 173.481 174.900 -1.169 0.000 1.412 270 G CA -0.352 44.172 45.100 -0.961 0.000 0.864 270 G HN 0.492 nan 8.290 nan 0.000 0.544 271 D N -1.397 118.214 120.400 -1.315 0.000 2.737 271 D HA -0.149 4.489 4.640 -0.003 0.000 0.238 271 D C 0.965 176.708 176.300 -0.929 0.000 1.157 271 D CA 1.598 54.988 54.000 -1.017 0.000 0.694 271 D CB -1.184 39.117 40.800 -0.831 0.000 1.021 271 D HN 0.610 nan 8.370 nan 0.000 0.420 272 F N -0.992 118.688 119.950 -0.450 0.000 2.416 272 F HA 0.087 4.613 4.527 -0.003 0.000 0.296 272 F C 1.776 177.385 175.800 -0.319 0.000 1.099 272 F CA 0.294 58.084 58.000 -0.350 0.000 1.427 272 F CB -0.231 38.559 39.000 -0.350 0.000 1.079 272 F HN 0.169 nan 8.300 nan 0.000 0.536 273 V N -3.855 115.920 119.914 -0.233 0.000 3.181 273 V HA 0.661 4.780 4.120 -0.003 0.000 0.314 273 V C -0.806 175.308 176.094 0.033 0.000 1.173 273 V CA -1.292 60.894 62.300 -0.190 0.000 1.052 273 V CB 1.669 33.091 31.823 -0.669 0.000 1.123 273 V HN 0.065 nan 8.190 nan 0.000 0.454 274 D N 0.159 120.658 120.400 0.165 0.000 10.737 274 D HA -0.070 4.569 4.640 -0.003 0.000 0.342 274 D C 0.809 177.196 176.300 0.145 0.000 3.138 274 D CA 0.782 54.929 54.000 0.245 0.000 2.684 274 D CB -0.120 40.861 40.800 0.303 0.000 1.221 274 D HN 1.035 nan 8.370 nan 0.000 0.944 275 R N -1.519 119.040 120.500 0.099 0.000 1.196 275 R HA -0.186 4.153 4.340 -0.003 0.000 0.018 275 R C 1.109 177.412 176.300 0.004 0.000 0.961 275 R CA 2.163 58.245 56.100 -0.030 0.000 1.985 275 R CB -2.048 28.080 30.300 -0.287 0.000 0.134 275 R HN 0.755 nan 8.270 nan 0.000 0.731 276 G N 0.334 109.174 108.800 0.066 0.000 2.483 276 G HA2 0.314 4.273 3.960 -0.003 0.000 0.248 276 G HA3 0.314 4.273 3.960 -0.003 0.000 0.248 276 G C 0.406 175.327 174.900 0.034 0.000 1.248 276 G CA 0.327 45.470 45.100 0.072 0.000 0.838 276 G HN 0.282 nan 8.290 nan 0.000 0.566 277 S N 0.348 115.953 115.700 -0.159 0.000 2.582 277 S HA 0.197 4.665 4.470 -0.003 0.000 0.234 277 S C -0.177 174.131 174.600 -0.486 0.000 0.961 277 S CA -0.209 57.847 58.200 -0.240 0.000 0.953 277 S CB -0.123 62.863 63.200 -0.357 0.000 0.800 277 S HN 0.505 nan 8.310 nan 0.000 0.471 278 F N 0.389 120.427 119.950 0.147 0.000 2.879 278 F HA 0.389 4.915 4.527 -0.003 0.000 0.354 278 F C 1.478 177.301 175.800 0.039 0.000 1.291 278 F CA -0.495 57.553 58.000 0.079 0.000 1.238 278 F CB -0.104 38.986 39.000 0.151 0.000 1.005 278 F HN -0.040 nan 8.300 nan 0.000 0.508 279 S N -0.149 115.649 115.700 0.164 0.000 2.383 279 S HA -0.109 4.360 4.470 -0.003 0.000 0.227 279 S C 2.262 176.939 174.600 0.129 0.000 1.026 279 S CA 1.017 59.309 58.200 0.152 0.000 0.981 279 S CB -0.072 63.273 63.200 0.241 0.000 0.818 279 S HN 0.317 nan 8.310 nan 0.000 0.472 280 V N 1.660 121.652 119.914 0.129 0.000 2.427 280 V HA -0.152 3.966 4.120 -0.003 0.000 0.248 280 V C 2.283 178.331 176.094 -0.077 0.000 1.051 280 V CA 1.712 64.081 62.300 0.116 0.000 1.048 280 V CB -0.646 31.223 31.823 0.075 0.000 0.666 280 V HN 0.366 nan 8.190 nan 0.000 0.456 281 E N -0.122 119.860 120.200 -0.363 0.000 2.072 281 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 281 E C 2.159 178.617 176.600 -0.236 0.000 0.985 281 E CA 1.122 56.976 56.400 -0.910 0.000 0.801 281 E CB -0.488 28.343 29.700 -1.449 0.000 0.750 281 E HN 0.385 nan 8.360 nan 0.000 0.452 282 V N 0.758 120.696 119.914 0.041 0.000 2.261 282 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 282 V C 2.188 178.287 176.094 0.008 0.000 1.047 282 V CA 1.651 64.050 62.300 0.165 0.000 1.015 282 V CB -0.354 31.543 31.823 0.124 0.000 0.642 282 V HN 0.241 nan 8.190 nan 0.000 0.446 283 I N -0.789 119.739 120.570 -0.069 0.000 2.353 283 I HA -0.138 4.031 4.170 -0.003 0.000 0.248 283 I C 2.014 178.020 176.117 -0.186 0.000 1.119 283 I CA 1.518 62.659 61.300 -0.265 0.000 1.417 283 I CB -0.198 37.645 38.000 -0.262 0.000 1.078 283 I HN 0.160 nan 8.210 nan 0.000 0.421 284 L N -0.664 120.649 121.223 0.149 0.000 2.156 284 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 284 L C 2.313 179.346 176.870 0.272 0.000 1.095 284 L CA 1.373 56.409 54.840 0.327 0.000 0.770 284 L CB -0.908 41.439 42.059 0.480 0.000 0.914 284 L HN 0.193 nan 8.230 nan 0.000 0.439 285 T N 0.333 115.048 114.554 0.269 0.000 2.737 285 T HA -0.141 4.208 4.350 -0.003 0.000 0.265 285 T C 1.975 176.773 174.700 0.162 0.000 1.038 285 T CA 1.172 63.415 62.100 0.239 0.000 1.144 285 T CB -0.207 68.931 68.868 0.450 0.000 0.866 285 T HN 0.178 nan 8.240 nan 0.000 0.434 286 L N -0.169 121.107 121.223 0.089 0.000 2.046 286 L HA -0.064 4.275 4.340 -0.003 0.000 0.208 286 L C 2.445 179.452 176.870 0.229 0.000 1.077 286 L CA 1.236 56.133 54.840 0.094 0.000 0.747 286 L CB -0.634 41.254 42.059 -0.287 0.000 0.896 286 L HN 0.183 nan 8.230 nan 0.000 0.432 287 F N 0.632 120.638 119.950 0.093 0.000 2.134 287 F HA -0.105 4.421 4.527 -0.003 0.000 0.299 287 F C 2.526 178.331 175.800 0.009 0.000 1.097 287 F CA 0.988 59.037 58.000 0.082 0.000 1.264 287 F CB -1.655 37.407 39.000 0.103 0.000 1.001 287 F HN 0.025 nan 8.300 nan 0.000 0.479 288 G N -0.602 108.292 108.800 0.157 0.000 2.446 288 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.217 288 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.217 288 G C 1.642 176.413 174.900 -0.214 0.000 1.168 288 G CA 0.721 45.789 45.100 -0.053 0.000 0.771 288 G HN 0.251 nan 8.290 nan 0.000 0.551 289 F N 0.892 120.690 119.950 -0.254 0.000 2.234 289 F HA 0.123 4.648 4.527 -0.003 0.000 0.299 289 F C 2.562 178.138 175.800 -0.373 0.000 1.087 289 F CA 0.977 58.636 58.000 -0.568 0.000 1.340 289 F CB -0.042 38.144 39.000 -1.357 0.000 1.031 289 F HN -0.005 nan 8.300 nan 0.000 0.500 290 K N 0.773 121.249 120.400 0.128 0.000 2.057 290 K HA -0.112 4.207 4.320 -0.003 0.000 0.207 290 K C 2.111 178.780 176.600 0.116 0.000 1.049 290 K CA 1.210 57.684 56.287 0.311 0.000 0.931 290 K CB -0.708 32.024 32.500 0.387 0.000 0.714 290 K HN 0.289 nan 8.250 nan 0.000 0.440 291 L N 0.450 121.681 121.223 0.015 0.000 2.093 291 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 291 L C 2.456 179.248 176.870 -0.129 0.000 1.085 291 L CA 0.511 55.309 54.840 -0.070 0.000 0.755 291 L CB -0.391 41.599 42.059 -0.116 0.000 0.904 291 L HN 0.117 nan 8.230 nan 0.000 0.435 292 L N -0.969 120.124 121.223 -0.216 0.000 2.072 292 L HA -0.127 4.212 4.340 -0.003 0.000 0.205 292 L C 0.224 176.765 176.870 -0.548 0.000 1.079 292 L CA 1.729 56.294 54.840 -0.459 0.000 0.752 292 L CB -0.177 41.493 42.059 -0.649 0.000 0.906 292 L HN 0.127 nan 8.230 nan 0.000 0.436 293 Y N -0.263 120.085 120.300 0.080 0.000 2.658 293 Y HA 0.372 4.920 4.550 -0.003 0.000 0.362 293 Y C -1.698 174.290 175.900 0.146 0.000 1.017 293 Y CA -2.629 55.553 58.100 0.137 0.000 1.134 293 Y CB -0.048 38.515 38.460 0.172 0.000 1.144 293 Y HN 0.087 nan 8.280 nan 0.000 0.655 294 P HA -0.128 nan 4.420 nan 0.000 0.220 294 P C 0.384 177.714 177.300 0.049 0.000 1.148 294 P CA 1.543 64.708 63.100 0.107 0.000 0.803 294 P CB 0.600 32.333 31.700 0.054 0.000 0.782 295 D N -1.893 118.539 120.400 0.053 0.000 2.339 295 D HA 0.006 4.644 4.640 -0.003 0.000 0.217 295 D C 0.717 176.746 176.300 -0.453 0.000 1.050 295 D CA 0.619 54.533 54.000 -0.143 0.000 0.856 295 D CB -0.135 40.565 40.800 -0.167 0.000 0.922 295 D HN 0.416 nan 8.370 nan 0.000 0.518 296 H N -1.758 117.304 119.070 -0.012 0.000 3.540 296 H HA 0.239 4.793 4.556 -0.003 0.000 0.259 296 H C -0.913 174.402 175.328 -0.023 0.000 1.197 296 H CA -0.287 55.764 56.048 0.005 0.000 1.136 296 H CB 0.725 30.527 29.762 0.068 0.000 1.605 296 H HN -0.104 nan 8.280 nan 0.000 0.657 297 F N 1.810 121.615 119.950 -0.240 0.000 2.553 297 F HA 0.390 4.915 4.527 -0.003 0.000 0.335 297 F C -1.007 174.686 175.800 -0.178 0.000 1.148 297 F CA -0.681 57.294 58.000 -0.042 0.000 0.963 297 F CB 0.658 39.767 39.000 0.182 0.000 1.217 297 F HN 0.058 nan 8.300 nan 0.000 0.441 298 H N 5.540 124.569 119.070 -0.068 0.000 2.495 298 H HA 0.668 5.222 4.556 -0.003 0.000 0.348 298 H C -1.024 174.330 175.328 0.043 0.000 1.113 298 H CA -0.762 55.314 56.048 0.046 0.000 1.195 298 H CB 1.898 31.690 29.762 0.051 0.000 1.521 298 H HN 0.472 nan 8.280 nan 0.000 0.509 299 L N 4.262 125.648 121.223 0.273 0.000 2.356 299 L HA 0.443 4.781 4.340 -0.003 0.000 0.277 299 L C -0.910 176.182 176.870 0.370 0.000 0.996 299 L CA -0.547 54.487 54.840 0.324 0.000 0.822 299 L CB 1.446 43.654 42.059 0.249 0.000 1.256 299 L HN 0.361 nan 8.230 nan 0.000 0.413 300 L N 2.790 124.248 121.223 0.393 0.000 2.334 300 L HA 0.570 4.908 4.340 -0.003 0.000 0.273 300 L C 0.206 177.172 176.870 0.161 0.000 1.013 300 L CA -0.740 54.245 54.840 0.242 0.000 0.816 300 L CB 1.986 44.137 42.059 0.153 0.000 1.278 300 L HN 0.580 nan 8.230 nan 0.000 0.431 301 R N 0.503 121.045 120.500 0.069 0.000 2.537 301 R HA 0.384 4.723 4.340 -0.003 0.000 0.280 301 R C 0.043 176.164 176.300 -0.298 0.000 1.058 301 R CA 0.110 56.155 56.100 -0.091 0.000 1.057 301 R CB 0.891 31.178 30.300 -0.022 0.000 0.973 301 R HN 0.857 nan 8.270 nan 0.000 0.438 302 G N 1.224 109.662 108.800 -0.603 0.000 2.601 302 G HA2 0.034 3.992 3.960 -0.003 0.000 0.317 302 G HA3 0.034 3.992 3.960 -0.003 0.000 0.317 302 G C 0.413 174.909 174.900 -0.672 0.000 1.246 302 G CA -0.691 43.836 45.100 -0.954 0.000 1.012 302 G HN 0.817 nan 8.290 nan 0.000 0.494 303 N N -0.873 117.375 118.700 -0.753 0.000 2.453 303 N HA -0.141 4.597 4.740 -0.003 0.000 0.183 303 N C 1.004 176.250 175.510 -0.441 0.000 1.041 303 N CA 1.045 53.687 53.050 -0.681 0.000 0.900 303 N CB -0.254 37.342 38.487 -1.484 0.000 0.961 303 N HN 0.607 nan 8.380 nan 0.000 0.443 304 H N 0.006 118.839 119.070 -0.395 0.000 2.548 304 H HA 0.154 4.709 4.556 -0.003 0.000 0.265 304 H C 0.024 175.220 175.328 -0.220 0.000 0.969 304 H CA 0.237 56.170 56.048 -0.191 0.000 1.155 304 H CB 0.503 30.191 29.762 -0.124 0.000 1.394 304 H HN 0.276 nan 8.280 nan 0.000 0.570 305 E N 1.444 121.456 120.200 -0.314 0.000 2.392 305 E HA 0.066 4.414 4.350 -0.003 0.000 0.307 305 E C -0.068 176.547 176.600 0.024 0.000 1.505 305 E CA -0.223 55.897 56.400 -0.467 0.000 1.716 305 E CB 0.177 29.386 29.700 -0.818 0.000 1.450 305 E HN 0.353 nan 8.360 nan 0.000 0.484 306 T N -3.681 110.992 114.554 0.197 0.000 2.868 306 T HA 0.268 4.616 4.350 -0.003 0.000 0.306 306 T C 0.318 175.227 174.700 0.348 0.000 1.224 306 T CA -0.927 61.329 62.100 0.260 0.000 1.012 306 T CB 1.629 70.605 68.868 0.181 0.000 1.221 306 T HN -0.236 nan 8.240 nan 0.000 0.499 307 D N 0.970 121.562 120.400 0.320 0.000 2.084 307 D HA -0.083 4.555 4.640 -0.003 0.000 0.196 307 D C 1.862 178.343 176.300 0.301 0.000 0.985 307 D CA 1.188 55.405 54.000 0.361 0.000 0.826 307 D CB -0.279 40.691 40.800 0.284 0.000 0.978 307 D HN 0.523 nan 8.370 nan 0.000 0.456 308 N N 0.350 119.188 118.700 0.231 0.000 2.061 308 N HA -0.141 4.597 4.740 -0.003 0.000 0.193 308 N C 1.767 177.412 175.510 0.226 0.000 1.030 308 N CA 0.984 54.150 53.050 0.193 0.000 0.856 308 N CB -0.235 38.355 38.487 0.173 0.000 1.023 308 N HN 0.196 nan 8.380 nan 0.000 0.424 309 M N 0.715 120.476 119.600 0.269 0.000 2.156 309 M HA -0.026 4.452 4.480 -0.003 0.000 0.264 309 M C 1.592 178.150 176.300 0.429 0.000 1.067 309 M CA 1.017 56.516 55.300 0.332 0.000 1.131 309 M CB -1.420 31.216 32.600 0.060 0.000 1.368 309 M HN 0.216 nan 8.290 nan 0.000 0.416 310 N N -0.090 118.863 118.700 0.420 0.000 2.223 310 N HA -0.176 4.562 4.740 -0.003 0.000 0.185 310 N C 1.732 177.399 175.510 0.262 0.000 1.016 310 N CA 0.837 54.174 53.050 0.479 0.000 0.863 310 N CB -0.060 38.852 38.487 0.709 0.000 0.983 310 N HN 0.506 nan 8.380 nan 0.000 0.429 311 Q N 0.295 120.199 119.800 0.173 0.000 2.167 311 Q HA -0.046 4.292 4.340 -0.003 0.000 0.202 311 Q C 1.782 177.779 176.000 -0.006 0.000 0.970 311 Q CA 0.886 56.708 55.803 0.032 0.000 0.855 311 Q CB 0.162 28.923 28.738 0.039 0.000 0.911 311 Q HN 0.510 nan 8.270 nan 0.000 0.438 312 I N -1.641 118.917 120.570 -0.019 0.000 2.628 312 I HA -0.132 4.037 4.170 -0.003 0.000 0.255 312 I C 0.794 176.728 176.117 -0.306 0.000 1.119 312 I CA 0.660 61.806 61.300 -0.256 0.000 1.448 312 I CB 0.272 37.946 38.000 -0.544 0.000 1.133 312 I HN 0.101 nan 8.210 nan 0.000 0.438 313 Y N 0.470 120.876 120.300 0.178 0.000 2.524 313 Y HA 0.386 4.934 4.550 -0.003 0.000 0.266 313 Y C 1.504 177.508 175.900 0.172 0.000 1.180 313 Y CA 0.292 58.504 58.100 0.187 0.000 1.244 313 Y CB 0.717 39.356 38.460 0.298 0.000 1.125 313 Y HN 0.222 nan 8.280 nan 0.000 0.524 314 G N -0.848 108.102 108.800 0.251 0.000 2.481 314 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.200 314 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.200 314 G C 0.966 176.004 174.900 0.230 0.000 1.012 314 G CA 0.162 45.393 45.100 0.219 0.000 0.676 314 G HN 0.257 nan 8.290 nan 0.000 0.488 315 F N 2.023 122.058 119.950 0.142 0.000 2.146 315 F HA 0.198 4.723 4.527 -0.003 0.000 0.298 315 F C 2.293 178.122 175.800 0.049 0.000 1.096 315 F CA 2.380 60.446 58.000 0.111 0.000 1.275 315 F CB -0.055 39.073 39.000 0.213 0.000 1.008 315 F HN 0.324 nan 8.300 nan 0.000 0.480 316 E N -0.147 119.981 120.200 -0.119 0.000 2.051 316 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 316 E C 2.473 178.844 176.600 -0.381 0.000 0.991 316 E CA 1.177 57.230 56.400 -0.579 0.000 0.799 316 E CB -0.743 28.512 29.700 -0.741 0.000 0.748 316 E HN 0.502 nan 8.360 nan 0.000 0.449 317 G N 0.965 109.655 108.800 -0.184 0.000 2.442 317 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.219 317 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.219 317 G C 1.426 176.246 174.900 -0.134 0.000 1.141 317 G CA 0.974 46.019 45.100 -0.092 0.000 0.763 317 G HN 0.371 nan 8.290 nan 0.000 0.554 318 E N -0.128 119.932 120.200 -0.234 0.000 2.072 318 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 318 E C 2.642 178.962 176.600 -0.467 0.000 0.985 318 E CA 0.995 57.038 56.400 -0.595 0.000 0.801 318 E CB -0.043 29.337 29.700 -0.534 0.000 0.750 318 E HN 0.263 nan 8.360 nan 0.000 0.452 319 V N 1.248 120.910 119.914 -0.420 0.000 2.358 319 V HA -0.231 3.888 4.120 -0.003 0.000 0.246 319 V C 2.240 178.302 176.094 -0.054 0.000 1.047 319 V CA 1.897 64.064 62.300 -0.221 0.000 1.035 319 V CB -0.390 31.260 31.823 -0.288 0.000 0.658 319 V HN 0.206 nan 8.190 nan 0.000 0.452 320 K N 0.167 120.498 120.400 -0.114 0.000 2.097 320 K HA -0.082 4.236 4.320 -0.003 0.000 0.205 320 K C 2.266 178.835 176.600 -0.052 0.000 1.050 320 K CA 1.395 57.651 56.287 -0.052 0.000 0.938 320 K CB -0.346 32.106 32.500 -0.081 0.000 0.718 320 K HN 0.483 nan 8.250 nan 0.000 0.442 321 A N 1.407 124.166 122.820 -0.102 0.000 1.929 321 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 321 A C 1.749 179.258 177.584 -0.124 0.000 1.176 321 A CA 1.356 53.348 52.037 -0.074 0.000 0.628 321 A CB -0.082 18.908 19.000 -0.017 0.000 0.816 321 A HN 0.150 nan 8.150 nan 0.000 0.444 322 K N -2.598 117.668 120.400 -0.224 0.000 2.242 322 K HA 0.167 4.485 4.320 -0.003 0.000 0.200 322 K C 0.502 176.793 176.600 -0.516 0.000 1.050 322 K CA 0.696 56.760 56.287 -0.370 0.000 0.981 322 K CB 0.059 32.282 32.500 -0.461 0.000 0.795 322 K HN 0.562 nan 8.250 nan 0.000 0.477 323 Y N 0.021 120.311 120.300 -0.015 0.000 2.851 323 Y HA 0.180 4.728 4.550 -0.003 0.000 0.227 323 Y C 0.733 176.638 175.900 0.007 0.000 1.808 323 Y CA -0.562 57.546 58.100 0.014 0.000 1.167 323 Y CB 0.141 38.642 38.460 0.068 0.000 1.215 323 Y HN -0.167 nan 8.280 nan 0.000 0.533 324 T N -2.343 112.355 114.554 0.239 0.000 2.865 324 T HA 0.636 4.985 4.350 -0.003 0.000 0.294 324 T C 0.641 175.421 174.700 0.133 0.000 1.119 324 T CA -0.326 61.851 62.100 0.129 0.000 1.007 324 T CB 1.531 70.457 68.868 0.097 0.000 1.225 324 T HN 0.563 nan 8.240 nan 0.000 0.515 325 A N 0.038 122.916 122.820 0.097 0.000 1.978 325 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 325 A C 2.288 179.971 177.584 0.165 0.000 1.170 325 A CA 2.138 54.250 52.037 0.124 0.000 0.636 325 A CB -1.123 17.925 19.000 0.079 0.000 0.810 325 A HN 0.945 nan 8.150 nan 0.000 0.448 326 Q N -1.540 118.325 119.800 0.110 0.000 2.079 326 Q HA -0.198 4.140 4.340 -0.003 0.000 0.200 326 Q C 2.008 178.057 176.000 0.081 0.000 0.974 326 Q CA 1.862 57.714 55.803 0.082 0.000 0.840 326 Q CB -0.192 28.572 28.738 0.044 0.000 0.898 326 Q HN 0.576 nan 8.270 nan 0.000 0.430 327 M N -0.430 119.228 119.600 0.097 0.000 2.159 327 M HA -0.171 4.308 4.480 -0.003 0.000 0.263 327 M C 1.718 178.117 176.300 0.165 0.000 1.063 327 M CA 1.492 56.829 55.300 0.063 0.000 1.110 327 M CB -0.514 32.118 32.600 0.054 0.000 1.374 327 M HN 0.392 nan 8.290 nan 0.000 0.411 328 Y N 0.710 121.091 120.300 0.136 0.000 2.181 328 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 328 Y C 1.905 177.884 175.900 0.133 0.000 1.146 328 Y CA 2.302 60.491 58.100 0.149 0.000 1.164 328 Y CB -0.347 38.128 38.460 0.024 0.000 0.982 328 Y HN 0.391 nan 8.280 nan 0.000 0.515 329 E N -0.384 119.828 120.200 0.020 0.000 2.110 329 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 329 E C 1.991 178.519 176.600 -0.120 0.000 0.988 329 E CA 1.194 57.559 56.400 -0.058 0.000 0.804 329 E CB -0.308 29.422 29.700 0.051 0.000 0.745 329 E HN 0.403 nan 8.360 nan 0.000 0.458 330 L N 0.085 121.246 121.223 -0.103 0.000 2.027 330 L HA -0.123 4.215 4.340 -0.003 0.000 0.206 330 L C 1.855 178.581 176.870 -0.241 0.000 1.074 330 L CA 1.602 56.348 54.840 -0.157 0.000 0.745 330 L CB -0.585 41.364 42.059 -0.183 0.000 0.898 330 L HN 0.019 nan 8.230 nan 0.000 0.433 331 F N -0.351 119.429 119.950 -0.284 0.000 2.091 331 F HA -0.271 4.255 4.527 -0.003 0.000 0.299 331 F C 3.039 178.393 175.800 -0.743 0.000 1.103 331 F CA 1.938 59.660 58.000 -0.463 0.000 1.228 331 F CB -1.226 37.556 39.000 -0.363 0.000 0.984 331 F HN 0.236 nan 8.300 nan 0.000 0.477 332 S N -0.331 115.108 115.700 -0.435 0.000 2.370 332 S HA -0.236 4.233 4.470 -0.003 0.000 0.226 332 S C 1.999 176.558 174.600 -0.068 0.000 1.033 332 S CA 1.843 59.883 58.200 -0.267 0.000 1.011 332 S CB -0.379 62.662 63.200 -0.266 0.000 0.852 332 S HN 0.511 nan 8.310 nan 0.000 0.457 333 E N -0.041 120.117 120.200 -0.070 0.000 2.077 333 E HA -0.094 4.255 4.350 -0.003 0.000 0.193 333 E C 2.180 178.845 176.600 0.109 0.000 0.989 333 E CA 1.438 57.850 56.400 0.021 0.000 0.800 333 E CB -0.220 29.493 29.700 0.021 0.000 0.746 333 E HN 0.419 nan 8.360 nan 0.000 0.452 334 V N 1.043 120.985 119.914 0.047 0.000 2.343 334 V HA -0.233 3.885 4.120 -0.003 0.000 0.247 334 V C 2.006 178.319 176.094 0.365 0.000 1.051 334 V CA 1.459 63.839 62.300 0.132 0.000 1.036 334 V CB -0.549 31.231 31.823 -0.072 0.000 0.654 334 V HN 0.191 nan 8.190 nan 0.000 0.451 335 F N 0.951 121.063 119.950 0.269 0.000 2.154 335 F HA -0.165 4.361 4.527 -0.003 0.000 0.301 335 F C 2.449 178.341 175.800 0.153 0.000 1.087 335 F CA 1.157 59.316 58.000 0.266 0.000 1.274 335 F CB -1.098 38.044 39.000 0.236 0.000 1.009 335 F HN 0.321 nan 8.300 nan 0.000 0.485 336 E N -1.936 118.405 120.200 0.236 0.000 2.265 336 E HA -0.233 4.116 4.350 -0.003 0.000 0.196 336 E C 1.675 178.176 176.600 -0.165 0.000 0.996 336 E CA 1.130 57.510 56.400 -0.033 0.000 0.832 336 E CB -0.372 29.204 29.700 -0.208 0.000 0.756 336 E HN 0.533 nan 8.360 nan 0.000 0.491 337 W N 0.704 122.089 121.300 0.142 0.000 3.197 337 W HA 0.202 4.860 4.660 -0.003 0.000 0.274 337 W C 0.155 176.753 176.519 0.131 0.000 1.297 337 W CA -0.683 56.725 57.345 0.105 0.000 1.662 337 W CB 0.307 29.800 29.460 0.056 0.000 1.106 337 W HN -0.117 nan 8.180 nan 0.000 0.663 338 L N 3.009 124.445 121.223 0.354 0.000 2.540 338 L HA 0.031 4.369 4.340 -0.003 0.000 0.276 338 L C -1.756 175.253 176.870 0.232 0.000 1.212 338 L CA -1.544 53.480 54.840 0.308 0.000 0.893 338 L CB -0.122 42.125 42.059 0.313 0.000 1.138 338 L HN -0.413 nan 8.230 nan 0.000 0.491 339 P HA 0.016 nan 4.420 nan 0.000 0.270 339 P C 0.419 177.799 177.300 0.134 0.000 1.223 339 P CA -0.067 63.136 63.100 0.172 0.000 0.785 339 P CB 0.587 32.387 31.700 0.166 0.000 0.923 340 L N -0.104 121.183 121.223 0.107 0.000 2.513 340 L HA 0.408 4.746 4.340 -0.003 0.000 0.222 340 L C 0.918 177.832 176.870 0.072 0.000 1.096 340 L CA 0.353 55.242 54.840 0.081 0.000 0.857 340 L CB -0.062 42.046 42.059 0.082 0.000 1.026 340 L HN 0.394 nan 8.230 nan 0.000 0.469 341 A N -0.132 122.736 122.820 0.079 0.000 2.601 341 A HA 0.635 4.953 4.320 -0.003 0.000 0.291 341 A C -1.568 176.046 177.584 0.049 0.000 1.075 341 A CA -0.383 51.692 52.037 0.063 0.000 0.671 341 A CB 1.772 20.819 19.000 0.079 0.000 1.277 341 A HN 0.023 nan 8.150 nan 0.000 0.417 342 Q N -0.132 119.680 119.800 0.020 0.000 2.331 342 Q HA 0.575 4.914 4.340 -0.003 0.000 0.272 342 Q C -1.714 174.266 176.000 -0.033 0.000 1.062 342 Q CA -0.492 55.297 55.803 -0.022 0.000 0.806 342 Q CB 2.263 30.960 28.738 -0.067 0.000 1.312 342 Q HN 1.096 nan 8.270 nan 0.000 0.431 343 C N 5.795 125.071 119.300 -0.040 0.000 2.345 343 C HA 0.644 5.102 4.460 -0.003 0.000 0.323 343 C C -0.808 174.141 174.990 -0.069 0.000 1.276 343 C CA -0.592 58.400 59.018 -0.044 0.000 1.543 343 C CB 0.038 27.768 27.740 -0.016 0.000 2.211 343 C HN 0.743 nan 8.230 nan 0.000 0.493 344 I N 6.977 127.496 120.570 -0.084 0.000 2.321 344 I HA 0.331 4.499 4.170 -0.003 0.000 0.291 344 I C 0.603 176.682 176.117 -0.063 0.000 0.998 344 I CA 0.202 61.454 61.300 -0.081 0.000 1.227 344 I CB 0.563 38.509 38.000 -0.090 0.000 1.368 344 I HN 0.801 nan 8.210 nan 0.000 0.466 345 N N 4.652 123.325 118.700 -0.045 0.000 2.714 345 N HA -0.207 4.532 4.740 -0.003 0.000 0.250 345 N C 1.126 176.619 175.510 -0.029 0.000 1.117 345 N CA 1.331 54.363 53.050 -0.030 0.000 0.719 345 N CB -1.317 37.156 38.487 -0.023 0.000 1.081 345 N HN 1.088 nan 8.380 nan 0.000 0.557 346 G N -1.510 107.270 108.800 -0.034 0.000 2.187 346 G HA2 -0.389 3.570 3.960 -0.003 0.000 0.261 346 G HA3 -0.389 3.570 3.960 -0.003 0.000 0.261 346 G C 0.947 175.827 174.900 -0.034 0.000 1.000 346 G CA 1.152 46.233 45.100 -0.031 0.000 0.718 346 G HN 0.443 nan 8.290 nan 0.000 0.519 347 K N -1.527 118.845 120.400 -0.048 0.000 2.548 347 K HA 0.327 4.645 4.320 -0.003 0.000 0.209 347 K C 0.478 177.004 176.600 -0.124 0.000 1.420 347 K CA 0.536 56.792 56.287 -0.051 0.000 0.985 347 K CB 1.238 33.724 32.500 -0.024 0.000 1.249 347 K HN 0.338 nan 8.250 nan 0.000 0.557 348 V N 2.910 122.714 119.914 -0.183 0.000 2.444 348 V HA 0.354 4.473 4.120 -0.003 0.000 0.294 348 V C -0.879 175.096 176.094 -0.198 0.000 1.022 348 V CA -1.004 61.084 62.300 -0.354 0.000 0.850 348 V CB 1.802 33.342 31.823 -0.472 0.000 0.992 348 V HN 0.013 nan 8.190 nan 0.000 0.426 349 L N 6.865 128.003 121.223 -0.141 0.000 2.307 349 L HA 0.690 5.029 4.340 -0.003 0.000 0.284 349 L C -0.590 176.254 176.870 -0.044 0.000 1.023 349 L CA 0.127 54.948 54.840 -0.031 0.000 0.810 349 L CB 1.249 43.367 42.059 0.099 0.000 1.231 349 L HN 0.541 nan 8.230 nan 0.000 0.423 350 I N 7.054 127.608 120.570 -0.027 0.000 2.436 350 I HA 0.548 4.716 4.170 -0.003 0.000 0.289 350 I C -0.338 175.778 176.117 -0.002 0.000 1.010 350 I CA -0.528 60.762 61.300 -0.018 0.000 1.098 350 I CB 1.717 39.705 38.000 -0.020 0.000 1.266 350 I HN 0.628 nan 8.210 nan 0.000 0.434 351 M N 3.873 123.465 119.600 -0.014 0.000 2.578 351 M HA 0.372 4.850 4.480 -0.003 0.000 0.276 351 M C -0.137 176.145 176.300 -0.030 0.000 1.245 351 M CA -0.572 54.716 55.300 -0.020 0.000 0.871 351 M CB 1.538 34.097 32.600 -0.068 0.000 1.722 351 M HN 0.608 nan 8.290 nan 0.000 0.473 352 H N 1.707 120.701 119.070 -0.125 0.000 2.293 352 H HA 0.185 4.740 4.556 -0.003 0.000 0.300 352 H C 1.426 176.639 175.328 -0.191 0.000 1.082 352 H CA 3.446 59.394 56.048 -0.166 0.000 1.308 352 H CB 0.059 29.664 29.762 -0.262 0.000 1.375 352 H HN 0.874 nan 8.280 nan 0.000 0.495 353 G N -1.789 106.813 108.800 -0.330 0.000 2.695 353 G HA2 0.440 4.399 3.960 -0.003 0.000 0.219 353 G HA3 0.440 4.399 3.960 -0.003 0.000 0.219 353 G C 0.547 175.373 174.900 -0.124 0.000 1.295 353 G CA 0.462 45.322 45.100 -0.401 0.000 0.882 353 G HN 0.816 nan 8.290 nan 0.000 0.570 354 G N -1.327 107.361 108.800 -0.187 0.000 2.498 354 G HA2 0.344 4.303 3.960 -0.003 0.000 0.181 354 G HA3 0.344 4.303 3.960 -0.003 0.000 0.181 354 G C -0.769 173.675 174.900 -0.761 0.000 1.169 354 G CA -0.448 44.508 45.100 -0.240 0.000 0.992 354 G HN 0.342 nan 8.290 nan 0.000 0.490 355 L N -0.506 119.921 121.223 -1.327 0.000 2.891 355 L HA 0.695 5.033 4.340 -0.003 0.000 0.216 355 L C -0.111 175.981 176.870 -1.297 0.000 1.209 355 L CA -0.689 53.172 54.840 -1.631 0.000 0.957 355 L CB 0.352 41.448 42.059 -1.604 0.000 1.876 355 L HN 0.384 nan 8.230 nan 0.000 0.532 356 F N -1.629 118.043 119.950 -0.463 0.000 2.523 356 F HA 0.201 4.727 4.527 -0.003 0.000 0.329 356 F C 1.193 176.951 175.800 -0.071 0.000 1.061 356 F CA -0.593 57.295 58.000 -0.187 0.000 0.967 356 F CB 1.483 40.408 39.000 -0.125 0.000 1.218 356 F HN 0.379 nan 8.300 nan 0.000 0.480 357 S N -1.366 114.445 115.700 0.184 0.000 2.561 357 S HA 0.122 4.591 4.470 -0.003 0.000 0.225 357 S C -0.010 174.663 174.600 0.121 0.000 0.977 357 S CA 0.213 58.492 58.200 0.132 0.000 0.926 357 S CB -0.428 62.837 63.200 0.109 0.000 0.769 357 S HN 0.537 nan 8.310 nan 0.000 0.533 358 E N 1.463 121.747 120.200 0.140 0.000 2.293 358 E HA 0.434 4.782 4.350 -0.003 0.000 0.270 358 E C -1.467 175.195 176.600 0.103 0.000 0.879 358 E CA -0.757 55.700 56.400 0.095 0.000 0.756 358 E CB 1.152 30.887 29.700 0.059 0.000 1.208 358 E HN 0.092 nan 8.360 nan 0.000 0.428 359 D N -0.065 120.385 120.400 0.084 0.000 2.357 359 D HA 0.376 5.014 4.640 -0.003 0.000 0.242 359 D C 1.206 177.538 176.300 0.053 0.000 1.153 359 D CA 0.993 55.047 54.000 0.089 0.000 0.918 359 D CB 0.944 41.789 40.800 0.074 0.000 1.181 359 D HN 0.695 nan 8.370 nan 0.000 0.435 360 G N -0.180 108.655 108.800 0.059 0.000 2.176 360 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.232 360 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.232 360 G C 0.236 175.115 174.900 -0.036 0.000 0.986 360 G CA 0.012 45.116 45.100 0.007 0.000 0.643 360 G HN 0.473 nan 8.290 nan 0.000 0.522 361 V N 2.316 122.204 119.914 -0.045 0.000 2.637 361 V HA 0.543 4.662 4.120 -0.003 0.000 0.296 361 V C 1.157 177.205 176.094 -0.077 0.000 1.046 361 V CA 0.831 63.020 62.300 -0.184 0.000 1.066 361 V CB 1.072 32.472 31.823 -0.705 0.000 0.968 361 V HN 0.816 nan 8.190 nan 0.000 0.483 362 T N 2.098 116.581 114.554 -0.117 0.000 2.942 362 T HA 0.574 4.922 4.350 -0.003 0.000 0.289 362 T C 0.965 175.632 174.700 -0.055 0.000 1.044 362 T CA -0.841 61.185 62.100 -0.123 0.000 1.023 362 T CB 1.345 70.150 68.868 -0.106 0.000 1.123 362 T HN 0.245 nan 8.240 nan 0.000 0.512 363 L N 0.153 121.338 121.223 -0.063 0.000 2.079 363 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 363 L C 2.470 179.343 176.870 0.005 0.000 1.081 363 L CA 1.767 56.611 54.840 0.006 0.000 0.752 363 L CB -0.578 41.471 42.059 -0.017 0.000 0.896 363 L HN 0.800 nan 8.230 nan 0.000 0.433 364 D N -0.176 120.212 120.400 -0.021 0.000 2.144 364 D HA -0.191 4.447 4.640 -0.003 0.000 0.200 364 D C 1.753 178.046 176.300 -0.012 0.000 0.978 364 D CA 1.001 54.993 54.000 -0.013 0.000 0.833 364 D CB 0.093 40.880 40.800 -0.021 0.000 0.961 364 D HN 0.207 nan 8.370 nan 0.000 0.470 365 D N -0.167 120.213 120.400 -0.033 0.000 2.123 365 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 365 D C 2.226 178.516 176.300 -0.017 0.000 0.992 365 D CA 0.691 54.665 54.000 -0.045 0.000 0.833 365 D CB -0.205 40.533 40.800 -0.105 0.000 0.954 365 D HN 0.384 nan 8.370 nan 0.000 0.455 366 I N 0.479 121.055 120.570 0.009 0.000 2.179 366 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 366 I C 2.639 178.794 176.117 0.062 0.000 1.088 366 I CA 0.772 62.111 61.300 0.065 0.000 1.357 366 I CB -0.251 37.829 38.000 0.133 0.000 1.051 366 I HN -0.086 nan 8.210 nan 0.000 0.409 367 R N 1.641 122.171 120.500 0.050 0.000 2.117 367 R HA -0.197 4.141 4.340 -0.003 0.000 0.243 367 R C 1.900 178.229 176.300 0.049 0.000 1.143 367 R CA 1.638 57.767 56.100 0.049 0.000 0.968 367 R CB -0.015 30.306 30.300 0.035 0.000 0.863 367 R HN 0.300 nan 8.270 nan 0.000 0.444 368 K N -0.154 120.267 120.400 0.034 0.000 2.444 368 K HA 0.134 4.453 4.320 -0.003 0.000 0.193 368 K C 0.142 176.763 176.600 0.035 0.000 1.024 368 K CA -0.090 56.216 56.287 0.032 0.000 1.077 368 K CB 0.289 32.799 32.500 0.016 0.000 0.833 368 K HN 0.181 nan 8.250 nan 0.000 0.517 369 I N 2.713 123.307 120.570 0.040 0.000 2.668 369 I HA -0.093 4.075 4.170 -0.003 0.000 0.285 369 I C 0.210 176.351 176.117 0.039 0.000 1.168 369 I CA 0.459 61.783 61.300 0.040 0.000 1.424 369 I CB 0.408 38.440 38.000 0.054 0.000 1.377 369 I HN 0.076 nan 8.210 nan 0.000 0.560 370 E N 7.036 127.250 120.200 0.023 0.000 1.932 370 E HA 0.048 4.397 4.350 -0.003 0.000 0.275 370 E C 0.786 177.365 176.600 -0.034 0.000 1.159 370 E CA -0.189 56.214 56.400 0.004 0.000 0.905 370 E CB 0.442 30.143 29.700 0.002 0.000 1.059 370 E HN 0.529 nan 8.360 nan 0.000 0.400 371 R N 2.377 122.844 120.500 -0.054 0.000 2.300 371 R HA -0.001 4.337 4.340 -0.003 0.000 0.199 371 R C 0.223 176.396 176.300 -0.211 0.000 0.920 371 R CA -0.040 56.016 56.100 -0.075 0.000 1.046 371 R CB -0.047 30.248 30.300 -0.008 0.000 0.984 371 R HN 0.181 nan 8.270 nan 0.000 0.493 372 N N 2.873 121.325 118.700 -0.414 0.000 2.819 372 N HA -0.001 4.738 4.740 -0.003 0.000 0.284 372 N C -0.787 174.498 175.510 -0.375 0.000 1.196 372 N CA -0.201 52.417 53.050 -0.719 0.000 1.114 372 N CB 0.156 37.765 38.487 -1.463 0.000 1.437 372 N HN 0.504 nan 8.380 nan 0.000 0.518 373 R N -1.271 119.098 120.500 -0.219 0.000 2.780 373 R HA 0.217 4.556 4.340 -0.003 0.000 0.280 373 R C -1.387 174.898 176.300 -0.025 0.000 1.016 373 R CA -0.938 55.105 56.100 -0.097 0.000 0.854 373 R CB 0.398 30.659 30.300 -0.065 0.000 1.293 373 R HN -0.064 nan 8.270 nan 0.000 0.483 374 Q N 1.425 121.237 119.800 0.019 0.000 2.327 374 Q HA 0.317 4.656 4.340 -0.003 0.000 0.254 374 Q C -2.068 173.970 176.000 0.062 0.000 0.952 374 Q CA -1.743 54.099 55.803 0.064 0.000 0.884 374 Q CB 0.795 29.582 28.738 0.083 0.000 1.224 374 Q HN 0.406 nan 8.270 nan 0.000 0.422 375 P HA 0.124 nan 4.420 nan 0.000 0.269 375 P C -2.324 175.023 177.300 0.078 0.000 1.209 375 P CA -0.957 62.202 63.100 0.098 0.000 0.776 375 P CB -0.213 31.586 31.700 0.166 0.000 0.876 376 P HA 0.131 nan 4.420 nan 0.000 0.274 376 P C -0.015 177.299 177.300 0.022 0.000 1.256 376 P CA -0.040 63.083 63.100 0.038 0.000 0.795 376 P CB 0.654 32.376 31.700 0.036 0.000 1.038 377 D N -1.411 118.986 120.400 -0.005 0.000 2.355 377 D HA 0.026 4.664 4.640 -0.003 0.000 0.218 377 D C 0.785 177.060 176.300 -0.042 0.000 1.004 377 D CA 0.841 54.813 54.000 -0.047 0.000 0.880 377 D CB 0.011 40.784 40.800 -0.046 0.000 0.911 377 D HN 0.440 nan 8.370 nan 0.000 0.528 378 S N -1.634 114.066 115.700 -0.001 0.000 2.588 378 S HA 0.667 5.135 4.470 -0.003 0.000 0.269 378 S C 0.028 174.656 174.600 0.048 0.000 1.157 378 S CA -0.114 58.097 58.200 0.018 0.000 0.824 378 S CB 2.182 65.390 63.200 0.013 0.000 1.126 378 S HN 0.371 nan 8.310 nan 0.000 0.464 379 G N 1.486 110.328 108.800 0.071 0.000 2.566 379 G HA2 0.057 4.015 3.960 -0.003 0.000 0.599 379 G HA3 0.057 4.015 3.960 -0.003 0.000 0.599 379 G C -2.673 172.318 174.900 0.152 0.000 1.292 379 G CA -0.159 44.995 45.100 0.090 0.000 0.922 379 G HN 0.672 nan 8.290 nan 0.000 0.514 380 P HA -0.060 nan 4.420 nan 0.000 0.217 380 P C 2.181 179.659 177.300 0.296 0.000 1.150 380 P CA 2.010 65.298 63.100 0.313 0.000 0.832 380 P CB -0.006 31.752 31.700 0.097 0.000 0.787 381 M N -1.131 118.574 119.600 0.174 0.000 2.117 381 M HA -0.180 4.299 4.480 -0.003 0.000 0.262 381 M C 2.185 178.577 176.300 0.153 0.000 1.065 381 M CA 1.770 57.156 55.300 0.144 0.000 1.114 381 M CB -0.864 31.795 32.600 0.098 0.000 1.361 381 M HN 0.003 nan 8.290 nan 0.000 0.408 382 C N 1.289 120.685 119.300 0.161 0.000 2.413 382 C HA -0.193 4.265 4.460 -0.003 0.000 0.277 382 C C 2.224 177.351 174.990 0.229 0.000 1.228 382 C CA 1.851 60.994 59.018 0.208 0.000 1.731 382 C CB -1.197 26.612 27.740 0.115 0.000 2.042 382 C HN 0.621 nan 8.230 nan 0.000 0.468 383 D N 0.513 121.002 120.400 0.147 0.000 2.104 383 D HA -0.124 4.514 4.640 -0.003 0.000 0.194 383 D C 2.129 178.364 176.300 -0.108 0.000 0.994 383 D CA 1.340 55.361 54.000 0.034 0.000 0.830 383 D CB -0.625 40.160 40.800 -0.024 0.000 0.959 383 D HN 0.540 nan 8.370 nan 0.000 0.452 384 L N 0.204 121.360 121.223 -0.111 0.000 2.081 384 L HA -0.180 4.159 4.340 -0.003 0.000 0.212 384 L C 2.400 179.193 176.870 -0.129 0.000 1.080 384 L CA 0.855 55.596 54.840 -0.165 0.000 0.754 384 L CB -0.226 41.824 42.059 -0.014 0.000 0.893 384 L HN 0.059 nan 8.230 nan 0.000 0.433 385 L N -3.296 117.890 121.223 -0.062 0.000 2.446 385 L HA -0.074 4.265 4.340 -0.003 0.000 0.219 385 L C 1.543 178.129 176.870 -0.473 0.000 1.116 385 L CA 0.614 55.329 54.840 -0.207 0.000 0.844 385 L CB -0.091 41.870 42.059 -0.164 0.000 0.970 385 L HN 0.333 nan 8.230 nan 0.000 0.457 386 W N -1.074 120.106 121.300 -0.200 0.000 2.782 386 W HA 0.133 4.791 4.660 -0.003 0.000 0.268 386 W C 1.538 178.114 176.519 0.096 0.000 1.043 386 W CA -0.146 57.148 57.345 -0.085 0.000 1.387 386 W CB 0.434 29.920 29.460 0.043 0.000 0.904 386 W HN -0.100 nan 8.180 nan 0.000 0.625 387 S N 0.968 116.804 115.700 0.227 0.000 2.600 387 S HA 0.310 4.778 4.470 -0.003 0.000 0.265 387 S C -0.283 174.532 174.600 0.358 0.000 1.325 387 S CA -0.129 58.242 58.200 0.286 0.000 1.002 387 S CB 1.201 64.522 63.200 0.201 0.000 0.921 387 S HN -0.006 nan 8.310 nan 0.000 0.554 388 D N 1.412 121.984 120.400 0.287 0.000 2.671 388 D HA 0.476 5.114 4.640 -0.003 0.000 0.232 388 D C -2.808 173.234 176.300 -0.431 0.000 1.114 388 D CA -1.343 52.687 54.000 0.050 0.000 0.858 388 D CB 2.080 42.873 40.800 -0.011 0.000 1.544 388 D HN 0.370 nan 8.370 nan 0.000 0.471 389 P HA 0.089 nan 4.420 nan 0.000 0.274 389 P C -0.922 176.096 177.300 -0.470 0.000 1.231 389 P CA -0.179 62.242 63.100 -1.132 0.000 0.790 389 P CB 1.007 32.153 31.700 -0.923 0.000 0.951 390 Q N 2.149 121.790 119.800 -0.264 0.000 2.433 390 Q HA 0.503 4.841 4.340 -0.003 0.000 0.279 390 Q C -2.404 173.620 176.000 0.039 0.000 1.105 390 Q CA -2.138 53.608 55.803 -0.095 0.000 0.815 390 Q CB 1.876 30.571 28.738 -0.072 0.000 1.403 390 Q HN 0.131 nan 8.270 nan 0.000 0.435 391 P HA -0.148 nan 4.420 nan 0.000 0.222 391 P C -0.098 177.201 177.300 -0.001 0.000 1.153 391 P CA 1.108 64.229 63.100 0.035 0.000 0.798 391 P CB 0.291 31.989 31.700 -0.004 0.000 0.796 392 Q N 0.526 120.316 119.800 -0.017 0.000 2.227 392 Q HA 0.175 4.513 4.340 -0.003 0.000 0.245 392 Q C -0.288 175.690 176.000 -0.035 0.000 0.926 392 Q CA -0.572 55.216 55.803 -0.025 0.000 0.895 392 Q CB 0.481 29.210 28.738 -0.016 0.000 1.230 392 Q HN -0.069 nan 8.270 nan 0.000 0.450 393 N N 0.250 118.930 118.700 -0.033 0.000 2.441 393 N HA 0.397 5.135 4.740 -0.003 0.000 0.251 393 N C 0.454 175.962 175.510 -0.003 0.000 1.242 393 N CA 1.567 54.600 53.050 -0.029 0.000 0.898 393 N CB 0.591 39.066 38.487 -0.019 0.000 1.100 393 N HN 0.901 nan 8.380 nan 0.000 0.443 394 G N 0.795 109.605 108.800 0.016 0.000 2.396 394 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.254 394 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.254 394 G C -1.188 173.752 174.900 0.066 0.000 1.248 394 G CA -0.839 44.283 45.100 0.038 0.000 1.033 394 G HN 0.598 nan 8.290 nan 0.000 0.502 395 R N -0.636 119.904 120.500 0.067 0.000 2.744 395 R HA 0.745 5.084 4.340 -0.003 0.000 0.279 395 R C -0.928 175.408 176.300 0.060 0.000 0.977 395 R CA -0.661 55.492 56.100 0.088 0.000 0.906 395 R CB 2.212 32.574 30.300 0.104 0.000 1.197 395 R HN 0.582 nan 8.270 nan 0.000 0.463 396 S N 1.554 117.290 115.700 0.060 0.000 2.542 396 S HA 0.470 4.939 4.470 -0.003 0.000 0.293 396 S C 0.040 174.668 174.600 0.047 0.000 1.089 396 S CA -0.792 57.432 58.200 0.041 0.000 0.961 396 S CB 1.410 64.624 63.200 0.024 0.000 1.062 396 S HN 0.400 nan 8.310 nan 0.000 0.483 397 I N 2.341 122.932 120.570 0.035 0.000 2.752 397 I HA -0.027 4.142 4.170 -0.003 0.000 0.289 397 I C 1.004 177.140 176.117 0.032 0.000 1.197 397 I CA 0.288 61.606 61.300 0.031 0.000 1.432 397 I CB 0.473 38.484 38.000 0.019 0.000 1.359 397 I HN 0.522 nan 8.210 nan 0.000 0.571 398 S N 5.763 121.486 115.700 0.040 0.000 2.549 398 S HA 0.047 4.515 4.470 -0.003 0.000 0.283 398 S C 1.328 175.947 174.600 0.031 0.000 1.320 398 S CA -0.662 57.567 58.200 0.048 0.000 1.058 398 S CB 0.568 63.815 63.200 0.078 0.000 0.882 398 S HN 0.697 nan 8.310 nan 0.000 0.498 399 K N 4.253 124.670 120.400 0.030 0.000 2.442 399 K HA -0.030 4.288 4.320 -0.003 0.000 0.198 399 K C 1.505 178.125 176.600 0.033 0.000 1.042 399 K CA 0.753 57.053 56.287 0.022 0.000 0.958 399 K CB -0.062 32.445 32.500 0.012 0.000 0.766 399 K HN 0.548 nan 8.250 nan 0.000 0.474 400 R N 0.347 120.881 120.500 0.056 0.000 2.236 400 R HA 0.007 4.345 4.340 -0.003 0.000 0.208 400 R C 1.153 177.451 176.300 -0.004 0.000 1.036 400 R CA 0.745 56.890 56.100 0.075 0.000 1.001 400 R CB -0.067 30.347 30.300 0.190 0.000 0.896 400 R HN 0.573 nan 8.270 nan 0.000 0.464 401 G N 0.573 109.355 108.800 -0.029 0.000 2.175 401 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.244 401 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.244 401 G C -0.203 174.609 174.900 -0.146 0.000 0.982 401 G CA 0.082 45.139 45.100 -0.073 0.000 0.641 401 G HN 0.290 nan 8.290 nan 0.000 0.527 402 V N -0.822 118.983 119.914 -0.181 0.000 2.932 402 V HA 0.794 4.913 4.120 -0.003 0.000 0.307 402 V C 0.687 176.722 176.094 -0.098 0.000 1.147 402 V CA 1.207 63.344 62.300 -0.272 0.000 0.951 402 V CB 1.448 32.828 31.823 -0.738 0.000 1.031 402 V HN 2.211 nan 8.190 nan 0.000 0.426 403 S N 3.181 118.853 115.700 -0.045 0.000 3.368 403 S HA -0.192 4.277 4.470 -0.003 0.000 0.632 403 S C 0.024 174.672 174.600 0.081 0.000 2.690 403 S CA 1.216 59.452 58.200 0.060 0.000 3.124 403 S CB -1.341 61.952 63.200 0.155 0.000 0.317 403 S HN 2.745 nan 8.310 nan 0.000 1.617 404 C N 0.730 120.108 119.300 0.130 0.000 3.236 404 C HA 0.871 5.330 4.460 -0.003 0.000 0.312 404 C C -0.868 174.229 174.990 0.178 0.000 1.374 404 C CA -0.691 58.406 59.018 0.132 0.000 1.455 404 C CB 1.024 28.842 27.740 0.131 0.000 1.834 404 C HN 0.967 nan 8.230 nan 0.000 0.460 405 Q N 0.829 120.708 119.800 0.131 0.000 2.241 405 Q HA 0.681 5.019 4.340 -0.003 0.000 0.254 405 Q C -1.045 175.043 176.000 0.146 0.000 0.917 405 Q CA -0.127 55.726 55.803 0.083 0.000 0.919 405 Q CB 1.670 30.409 28.738 0.001 0.000 1.237 405 Q HN 0.708 nan 8.270 nan 0.000 0.434 406 F N -1.006 118.980 119.950 0.060 0.000 2.507 406 F HA 0.822 5.348 4.527 -0.002 0.000 0.325 406 F C 0.224 176.093 175.800 0.115 0.000 1.116 406 F CA -1.115 56.926 58.000 0.069 0.000 0.930 406 F CB 0.820 39.850 39.000 0.051 0.000 1.146 406 F HN 0.505 nan 8.300 nan 0.000 0.447 407 G N 1.900 110.764 108.800 0.106 0.000 2.555 407 G HA2 0.493 4.451 3.960 -0.003 0.000 0.292 407 G HA3 0.493 4.451 3.960 -0.003 0.000 0.292 407 G C -2.162 172.526 174.900 -0.353 0.000 1.271 407 G CA -1.827 43.217 45.100 -0.093 0.000 1.004 407 G HN 0.468 nan 8.290 nan 0.000 0.497 408 P HA -0.062 nan 4.420 nan 0.000 0.220 408 P C 1.106 178.282 177.300 -0.206 0.000 1.148 408 P CA 1.402 64.039 63.100 -0.771 0.000 0.803 408 P CB 0.081 31.503 31.700 -0.463 0.000 0.782 409 D N 0.056 120.393 120.400 -0.104 0.000 2.117 409 D HA -0.122 4.516 4.640 -0.003 0.000 0.197 409 D C 1.880 178.215 176.300 0.058 0.000 0.987 409 D CA 0.925 54.923 54.000 -0.004 0.000 0.829 409 D CB -1.500 39.303 40.800 0.005 0.000 0.961 409 D HN 0.036 nan 8.370 nan 0.000 0.460 410 V N 0.985 120.954 119.914 0.093 0.000 2.295 410 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 410 V C 2.670 178.883 176.094 0.198 0.000 1.049 410 V CA 2.346 64.743 62.300 0.162 0.000 1.024 410 V CB -1.033 30.929 31.823 0.232 0.000 0.648 410 V HN 0.310 nan 8.190 nan 0.000 0.447 411 T N -0.407 114.293 114.554 0.243 0.000 2.708 411 T HA -0.220 4.129 4.350 -0.003 0.000 0.266 411 T C 1.936 176.790 174.700 0.256 0.000 1.037 411 T CA 1.619 63.898 62.100 0.298 0.000 1.146 411 T CB -0.241 68.909 68.868 0.471 0.000 0.865 411 T HN 0.450 nan 8.240 nan 0.000 0.435 412 K N 1.203 121.705 120.400 0.170 0.000 2.032 412 K HA -0.014 4.305 4.320 -0.003 0.000 0.209 412 K C 2.676 179.356 176.600 0.133 0.000 1.048 412 K CA 1.307 57.675 56.287 0.136 0.000 0.927 412 K CB -0.342 32.207 32.500 0.082 0.000 0.712 412 K HN 0.292 nan 8.250 nan 0.000 0.441 413 A N 0.802 123.702 122.820 0.133 0.000 1.902 413 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 413 A C 2.021 179.688 177.584 0.139 0.000 1.181 413 A CA 1.213 53.319 52.037 0.114 0.000 0.623 413 A CB -0.674 18.390 19.000 0.106 0.000 0.818 413 A HN 0.381 nan 8.150 nan 0.000 0.443 414 F N 0.506 120.492 119.950 0.060 0.000 2.146 414 F HA -0.092 4.433 4.527 -0.003 0.000 0.298 414 F C 1.881 177.714 175.800 0.055 0.000 1.096 414 F CA 1.597 59.634 58.000 0.061 0.000 1.275 414 F CB -0.173 38.875 39.000 0.080 0.000 1.008 414 F HN 0.133 nan 8.300 nan 0.000 0.480 415 L N 0.134 121.480 121.223 0.205 0.000 2.046 415 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 415 L C 2.525 179.386 176.870 -0.015 0.000 1.077 415 L CA 1.914 56.814 54.840 0.099 0.000 0.747 415 L CB -0.863 41.306 42.059 0.182 0.000 0.896 415 L HN 0.260 nan 8.230 nan 0.000 0.432 416 E N 0.547 120.753 120.200 0.010 0.000 2.051 416 E HA -0.301 4.048 4.350 -0.003 0.000 0.192 416 E C 2.097 178.660 176.600 -0.062 0.000 0.991 416 E CA 1.507 57.900 56.400 -0.011 0.000 0.799 416 E CB 0.016 29.724 29.700 0.012 0.000 0.748 416 E HN 0.452 nan 8.360 nan 0.000 0.449 417 E N -0.083 120.058 120.200 -0.099 0.000 2.153 417 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 417 E C 1.249 177.738 176.600 -0.185 0.000 0.988 417 E CA 1.125 57.446 56.400 -0.131 0.000 0.811 417 E CB 0.086 29.703 29.700 -0.139 0.000 0.746 417 E HN 0.222 nan 8.360 nan 0.000 0.466 418 N N 0.745 119.278 118.700 -0.279 0.000 2.230 418 N HA -0.035 4.703 4.740 -0.003 0.000 0.202 418 N C -0.224 175.192 175.510 -0.158 0.000 1.119 418 N CA 0.197 53.075 53.050 -0.287 0.000 0.851 418 N CB 0.373 38.535 38.487 -0.543 0.000 0.990 418 N HN 0.149 nan 8.380 nan 0.000 0.497 419 N N 0.683 119.321 118.700 -0.105 0.000 2.740 419 N HA -0.171 4.567 4.740 -0.003 0.000 0.248 419 N C -1.219 174.271 175.510 -0.034 0.000 1.062 419 N CA 0.468 53.486 53.050 -0.053 0.000 0.704 419 N CB -1.388 37.072 38.487 -0.045 0.000 0.968 419 N HN 0.300 nan 8.380 nan 0.000 0.547 420 L N -0.851 120.356 121.223 -0.026 0.000 2.334 420 L HA 0.457 4.795 4.340 -0.003 0.000 0.270 420 L C 1.169 178.073 176.870 0.057 0.000 1.018 420 L CA -1.059 53.785 54.840 0.006 0.000 0.811 420 L CB 1.069 43.141 42.059 0.022 0.000 1.271 420 L HN -0.067 nan 8.230 nan 0.000 0.443 421 D N -0.473 119.971 120.400 0.072 0.000 2.269 421 D HA 0.054 4.692 4.640 -0.003 0.000 0.220 421 D C -0.586 175.896 176.300 0.303 0.000 0.962 421 D CA 1.445 55.548 54.000 0.173 0.000 0.884 421 D CB 0.456 41.391 40.800 0.225 0.000 1.023 421 D HN 0.442 nan 8.370 nan 0.000 0.484 422 Y N -1.040 119.314 120.300 0.090 0.000 2.750 422 Y HA 0.446 4.994 4.550 -0.002 0.000 0.335 422 Y C -1.444 174.525 175.900 0.115 0.000 1.252 422 Y CA -1.813 56.354 58.100 0.111 0.000 1.064 422 Y CB 0.546 39.062 38.460 0.094 0.000 1.321 422 Y HN -0.159 nan 8.280 nan 0.000 0.451 423 I N 0.701 121.404 120.570 0.222 0.000 2.562 423 I HA 0.785 4.953 4.170 -0.003 0.000 0.301 423 I C -1.320 174.906 176.117 0.183 0.000 1.003 423 I CA -1.165 60.189 61.300 0.090 0.000 1.127 423 I CB 2.158 40.212 38.000 0.089 0.000 1.304 423 I HN 0.630 nan 8.210 nan 0.000 0.446 424 I N 4.680 125.294 120.570 0.074 0.000 2.406 424 I HA 0.518 4.686 4.170 -0.003 0.000 0.290 424 I C -0.367 175.789 176.117 0.065 0.000 0.999 424 I CA -0.559 60.818 61.300 0.128 0.000 1.124 424 I CB 1.672 39.738 38.000 0.110 0.000 1.289 424 I HN 0.755 nan 8.210 nan 0.000 0.441 425 R N 3.689 124.229 120.500 0.068 0.000 2.885 425 R HA 0.816 5.154 4.340 -0.003 0.000 0.260 425 R C -0.988 175.314 176.300 0.003 0.000 1.107 425 R CA -0.729 55.374 56.100 0.006 0.000 0.978 425 R CB 1.052 31.346 30.300 -0.009 0.000 1.227 425 R HN 0.402 nan 8.270 nan 0.000 0.473 426 S N -1.951 113.692 115.700 -0.095 0.000 4.383 426 S HA 0.271 4.739 4.470 -0.003 0.000 0.216 426 S C -0.441 174.108 174.600 -0.086 0.000 1.122 426 S CA 0.298 58.470 58.200 -0.048 0.000 1.745 426 S CB -0.215 62.975 63.200 -0.016 0.000 1.094 426 S HN 1.005 nan 8.310 nan 0.000 0.754 427 H N 0.886 119.777 119.070 -0.299 0.000 3.642 427 H HA -0.135 4.420 4.556 -0.003 0.000 0.185 427 H C -0.577 174.693 175.328 -0.097 0.000 0.992 427 H CA 1.608 57.469 56.048 -0.312 0.000 1.216 427 H CB -1.082 28.317 29.762 -0.606 0.000 1.055 427 H HN 0.471 nan 8.280 nan 0.000 0.351 428 E N -0.167 119.951 120.200 -0.136 0.000 2.292 428 E HA 0.483 4.831 4.350 -0.003 0.000 0.272 428 E C -0.776 175.407 176.600 -0.695 0.000 0.881 428 E CA -0.515 55.677 56.400 -0.347 0.000 0.754 428 E CB 3.120 32.652 29.700 -0.280 0.000 1.201 428 E HN 0.096 nan 8.360 nan 0.000 0.425 429 V N 3.141 122.448 119.914 -1.012 0.000 2.637 429 V HA 0.166 4.285 4.120 -0.003 0.000 0.296 429 V C -0.837 174.817 176.094 -0.733 0.000 1.046 429 V CA 0.368 61.771 62.300 -1.494 0.000 1.066 429 V CB 0.492 31.680 31.823 -1.057 0.000 0.968 429 V HN 0.499 nan 8.190 nan 0.000 0.483 430 K N 5.173 125.218 120.400 -0.591 0.000 2.378 430 K HA 0.570 4.888 4.320 -0.003 0.000 0.252 430 K C 0.660 177.110 176.600 -0.250 0.000 0.931 430 K CA 0.040 56.125 56.287 -0.336 0.000 0.794 430 K CB 1.866 34.204 32.500 -0.270 0.000 1.181 430 K HN 0.696 nan 8.250 nan 0.000 0.425 431 A N 2.110 124.797 122.820 -0.222 0.000 1.940 431 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 431 A C 1.059 178.549 177.584 -0.156 0.000 1.176 431 A CA 1.563 53.501 52.037 -0.165 0.000 0.631 431 A CB -0.054 18.856 19.000 -0.151 0.000 0.814 431 A HN 0.631 nan 8.150 nan 0.000 0.446 432 E N -1.680 118.385 120.200 -0.225 0.000 2.474 432 E HA 0.263 4.611 4.350 -0.003 0.000 0.195 432 E C 1.207 177.732 176.600 -0.124 0.000 1.039 432 E CA 0.634 56.906 56.400 -0.213 0.000 0.881 432 E CB 0.105 29.586 29.700 -0.365 0.000 0.970 432 E HN 0.779 nan 8.360 nan 0.000 0.486 433 G N 1.240 109.981 108.800 -0.099 0.000 2.195 433 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.246 433 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.246 433 G C 0.034 175.023 174.900 0.149 0.000 0.984 433 G CA 0.619 45.749 45.100 0.049 0.000 0.633 433 G HN 0.333 nan 8.290 nan 0.000 0.525 434 Y N -1.496 118.713 120.300 -0.152 0.000 2.689 434 Y HA 0.834 5.383 4.550 -0.003 0.000 0.333 434 Y C -0.888 174.843 175.900 -0.282 0.000 1.208 434 Y CA -1.175 56.800 58.100 -0.208 0.000 1.055 434 Y CB 0.867 39.076 38.460 -0.419 0.000 1.304 434 Y HN 0.349 nan 8.280 nan 0.000 0.455 435 E N 0.905 120.977 120.200 -0.213 0.000 2.372 435 E HA 0.680 5.028 4.350 -0.003 0.000 0.279 435 E C -2.296 174.250 176.600 -0.090 0.000 0.946 435 E CA -1.024 55.208 56.400 -0.280 0.000 0.769 435 E CB 2.849 32.403 29.700 -0.242 0.000 1.230 435 E HN 0.669 nan 8.360 nan 0.000 0.442 436 V N 2.616 122.477 119.914 -0.089 0.000 2.349 436 V HA 0.699 4.817 4.120 -0.003 0.000 0.284 436 V C -0.002 176.066 176.094 -0.042 0.000 1.014 436 V CA -0.299 61.996 62.300 -0.008 0.000 0.826 436 V CB 0.628 32.479 31.823 0.046 0.000 1.009 436 V HN 0.758 nan 8.190 nan 0.000 0.431 437 A N 2.557 125.337 122.820 -0.068 0.000 2.284 437 A HA 0.778 5.096 4.320 -0.003 0.000 0.317 437 A C 0.487 178.092 177.584 0.036 0.000 1.120 437 A CA -0.561 51.421 52.037 -0.091 0.000 0.900 437 A CB 0.273 19.102 19.000 -0.284 0.000 1.319 437 A HN 1.088 nan 8.150 nan 0.000 0.494 438 H N -1.113 117.958 119.070 0.001 0.000 2.791 438 H HA -0.200 4.354 4.556 -0.003 0.000 0.302 438 H C 1.241 176.592 175.328 0.039 0.000 1.198 438 H CA 0.820 56.887 56.048 0.031 0.000 1.145 438 H CB -1.510 28.294 29.762 0.071 0.000 1.385 438 H HN 2.096 nan 8.280 nan 0.000 0.409 439 G N -1.164 107.713 108.800 0.129 0.000 2.168 439 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.257 439 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.257 439 G C 1.126 176.063 174.900 0.061 0.000 0.997 439 G CA 1.262 46.406 45.100 0.074 0.000 0.708 439 G HN 1.648 nan 8.290 nan 0.000 0.520 440 G N -1.595 107.243 108.800 0.063 0.000 2.255 440 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.196 440 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.196 440 G C 0.960 175.889 174.900 0.049 0.000 0.998 440 G CA 0.788 45.900 45.100 0.019 0.000 0.656 440 G HN 0.846 nan 8.290 nan 0.000 0.490 441 R N -0.759 119.832 120.500 0.151 0.000 2.240 441 R HA 0.332 4.670 4.340 -0.003 0.000 0.203 441 R C 0.716 177.185 176.300 0.281 0.000 1.011 441 R CA 1.038 57.285 56.100 0.244 0.000 1.007 441 R CB 0.358 30.820 30.300 0.271 0.000 0.911 441 R HN 0.403 nan 8.270 nan 0.000 0.468 442 C N 1.375 120.782 119.300 0.177 0.000 2.455 442 C HA 0.445 4.904 4.460 -0.003 0.000 0.321 442 C C -0.437 174.591 174.990 0.063 0.000 1.102 442 C CA -0.752 58.332 59.018 0.110 0.000 1.413 442 C CB 0.183 27.869 27.740 -0.091 0.000 1.952 442 C HN 0.006 nan 8.230 nan 0.000 0.428 443 V N 5.965 125.982 119.914 0.172 0.000 2.439 443 V HA 0.487 4.605 4.120 -0.003 0.000 0.282 443 V C 0.632 176.813 176.094 0.146 0.000 1.039 443 V CA 0.096 62.511 62.300 0.191 0.000 0.913 443 V CB 1.980 33.999 31.823 0.327 0.000 0.983 443 V HN 0.877 nan 8.190 nan 0.000 0.460 444 T N 4.444 119.061 114.554 0.106 0.000 2.794 444 T HA 0.532 4.880 4.350 -0.003 0.000 0.280 444 T C -0.595 174.211 174.700 0.177 0.000 0.987 444 T CA -0.253 61.899 62.100 0.087 0.000 0.993 444 T CB 1.614 70.475 68.868 -0.010 0.000 0.939 444 T HN 0.491 nan 8.240 nan 0.000 0.449 445 V N 4.880 124.912 119.914 0.196 0.000 2.604 445 V HA 0.822 4.941 4.120 -0.003 0.000 0.305 445 V C -1.759 174.484 176.094 0.248 0.000 1.043 445 V CA -0.924 61.526 62.300 0.250 0.000 0.888 445 V CB 1.492 33.465 31.823 0.249 0.000 0.995 445 V HN 0.831 nan 8.190 nan 0.000 0.429 446 F N 4.272 124.257 119.950 0.059 0.000 2.557 446 F HA 0.601 5.127 4.527 -0.002 0.000 0.316 446 F C 0.463 176.284 175.800 0.037 0.000 1.141 446 F CA -0.065 57.937 58.000 0.004 0.000 0.922 446 F CB 2.672 41.620 39.000 -0.086 0.000 1.194 446 F HN 0.399 nan 8.300 nan 0.000 0.443 447 S N 4.082 119.564 115.700 -0.363 0.000 2.664 447 S HA 0.459 4.928 4.470 -0.003 0.000 0.245 447 S C -0.074 174.480 174.600 -0.075 0.000 1.019 447 S CA 0.027 58.213 58.200 -0.024 0.000 0.996 447 S CB 0.453 63.771 63.200 0.196 0.000 0.878 447 S HN 0.671 nan 8.310 nan 0.000 0.493 448 A N 3.755 126.336 122.820 -0.399 0.000 2.508 448 A HA 0.614 4.932 4.320 -0.003 0.000 0.336 448 A C -2.810 174.844 177.584 0.117 0.000 1.360 448 A CA -1.811 50.174 52.037 -0.087 0.000 0.841 448 A CB 0.406 19.340 19.000 -0.110 0.000 1.136 448 A HN 0.119 nan 8.150 nan 0.000 0.489 449 P HA 0.060 nan 4.420 nan 0.000 0.274 449 P C 0.092 177.494 177.300 0.170 0.000 1.231 449 P CA -0.017 63.107 63.100 0.040 0.000 0.790 449 P CB 0.414 32.070 31.700 -0.073 0.000 0.951 450 N N 0.175 118.963 118.700 0.147 0.000 2.699 450 N HA -0.271 4.467 4.740 -0.003 0.000 0.256 450 N C -0.806 174.849 175.510 0.242 0.000 0.993 450 N CA 0.396 53.544 53.050 0.163 0.000 0.759 450 N CB -2.020 36.546 38.487 0.132 0.000 0.906 450 N HN 0.391 nan 8.380 nan 0.000 0.541 451 Y N 0.703 121.089 120.300 0.143 0.000 2.944 451 Y HA -0.065 4.483 4.550 -0.003 0.000 0.340 451 Y C 1.479 177.442 175.900 0.104 0.000 1.275 451 Y CA 0.629 58.830 58.100 0.168 0.000 1.590 451 Y CB -0.206 38.391 38.460 0.229 0.000 1.218 451 Y HN 0.482 nan 8.280 nan 0.000 0.576 452 C N 5.305 124.517 119.300 -0.147 0.000 4.331 452 C HA -0.263 4.195 4.460 -0.003 0.000 0.293 452 C C 0.719 175.694 174.990 -0.026 0.000 1.436 452 C CA 0.740 59.639 59.018 -0.197 0.000 1.993 452 C CB -2.501 24.989 27.740 -0.417 0.000 1.266 452 C HN 1.031 nan 8.230 nan 0.000 0.795 453 D N -1.937 118.515 120.400 0.086 0.000 3.077 453 D HA -0.211 4.427 4.640 -0.003 0.000 0.217 453 D C 0.950 177.289 176.300 0.064 0.000 1.162 453 D CA 1.917 55.990 54.000 0.121 0.000 0.943 453 D CB -0.920 39.971 40.800 0.152 0.000 1.122 453 D HN 0.865 nan 8.370 nan 0.000 0.413 454 Q N -1.654 118.172 119.800 0.043 0.000 2.459 454 Q HA 0.277 4.615 4.340 -0.003 0.000 0.260 454 Q C 2.009 178.030 176.000 0.034 0.000 0.828 454 Q CA -0.299 55.517 55.803 0.023 0.000 0.987 454 Q CB 0.211 28.944 28.738 -0.009 0.000 1.216 454 Q HN 0.203 nan 8.270 nan 0.000 0.558 455 M N 0.288 119.928 119.600 0.066 0.000 2.476 455 M HA 0.064 4.543 4.480 -0.003 0.000 0.262 455 M C 1.093 177.418 176.300 0.042 0.000 1.079 455 M CA 1.399 56.738 55.300 0.065 0.000 1.104 455 M CB -0.251 32.428 32.600 0.131 0.000 1.409 455 M HN 0.532 nan 8.290 nan 0.000 0.467 456 G N 2.939 111.770 108.800 0.052 0.000 2.187 456 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.261 456 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.261 456 G C 0.076 174.986 174.900 0.017 0.000 1.000 456 G CA 0.601 45.719 45.100 0.032 0.000 0.718 456 G HN 0.684 nan 8.290 nan 0.000 0.519 457 N N 0.082 118.798 118.700 0.027 0.000 2.508 457 N HA 0.276 5.014 4.740 -0.003 0.000 0.264 457 N C 0.253 175.754 175.510 -0.016 0.000 1.216 457 N CA -0.025 53.021 53.050 -0.007 0.000 0.943 457 N CB 1.070 39.550 38.487 -0.010 0.000 1.113 457 N HN 0.388 nan 8.380 nan 0.000 0.447 458 K N 0.318 120.685 120.400 -0.055 0.000 2.180 458 K HA 0.445 4.763 4.320 -0.003 0.000 0.251 458 K C -0.068 176.443 176.600 -0.149 0.000 1.014 458 K CA -0.571 55.653 56.287 -0.105 0.000 0.913 458 K CB 0.680 33.130 32.500 -0.083 0.000 1.008 458 K HN 0.748 nan 8.250 nan 0.000 0.490 459 A N 0.650 123.231 122.820 -0.400 0.000 2.313 459 A HA 0.678 4.996 4.320 -0.003 0.000 0.323 459 A C -0.705 176.626 177.584 -0.421 0.000 1.133 459 A CA -0.528 51.209 52.037 -0.500 0.000 0.847 459 A CB 1.345 19.745 19.000 -1.001 0.000 1.308 459 A HN 0.698 nan 8.150 nan 0.000 0.475 460 S N -1.121 114.547 115.700 -0.054 0.000 2.607 460 S HA 0.826 5.294 4.470 -0.003 0.000 0.273 460 S C -1.054 173.774 174.600 0.379 0.000 1.148 460 S CA -0.548 57.748 58.200 0.160 0.000 0.833 460 S CB 1.096 64.396 63.200 0.166 0.000 1.130 460 S HN 1.596 nan 8.310 nan 0.000 0.470 461 Y N -0.679 119.823 120.300 0.337 0.000 2.605 461 Y HA 0.862 5.410 4.550 -0.002 0.000 0.343 461 Y C -0.989 174.959 175.900 0.080 0.000 1.036 461 Y CA -1.611 56.596 58.100 0.180 0.000 1.065 461 Y CB 0.797 39.325 38.460 0.113 0.000 1.288 461 Y HN 0.696 nan 8.280 nan 0.000 0.481 462 I N 2.189 122.887 120.570 0.214 0.000 2.441 462 I HA 0.330 4.498 4.170 -0.003 0.000 0.295 462 I C -0.596 175.628 176.117 0.179 0.000 0.994 462 I CA -0.682 60.614 61.300 -0.008 0.000 1.144 462 I CB 1.424 39.363 38.000 -0.101 0.000 1.314 462 I HN 0.713 nan 8.210 nan 0.000 0.445 463 H N 6.024 125.106 119.070 0.020 0.000 2.458 463 H HA 0.625 5.180 4.556 -0.003 0.000 0.330 463 H C -0.910 174.382 175.328 -0.059 0.000 1.111 463 H CA -0.854 55.206 56.048 0.019 0.000 1.245 463 H CB 1.666 31.501 29.762 0.123 0.000 1.456 463 H HN 0.286 nan 8.280 nan 0.000 0.488 464 L N 2.803 124.063 121.223 0.061 0.000 2.354 464 L HA 0.412 4.750 4.340 -0.003 0.000 0.264 464 L C -0.609 176.254 176.870 -0.011 0.000 1.008 464 L CA -0.866 53.984 54.840 0.015 0.000 0.819 464 L CB 2.147 44.210 42.059 0.006 0.000 1.339 464 L HN 0.670 nan 8.230 nan 0.000 0.420 465 Q N 0.096 119.893 119.800 -0.005 0.000 2.456 465 Q HA 0.463 4.801 4.340 -0.003 0.000 0.283 465 Q C 0.476 176.472 176.000 -0.007 0.000 1.084 465 Q CA -0.553 55.239 55.803 -0.018 0.000 0.801 465 Q CB 1.989 30.714 28.738 -0.022 0.000 1.434 465 Q HN 0.633 nan 8.270 nan 0.000 0.419 466 G N 1.167 109.961 108.800 -0.010 0.000 2.505 466 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.220 466 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.220 466 G C 1.312 176.213 174.900 0.001 0.000 1.145 466 G CA 1.436 46.534 45.100 -0.004 0.000 0.761 466 G HN 0.774 nan 8.290 nan 0.000 0.571 467 S N -1.449 114.252 115.700 0.001 0.000 2.527 467 S HA 0.134 4.602 4.470 -0.003 0.000 0.222 467 S C 0.394 174.999 174.600 0.009 0.000 0.985 467 S CA 0.719 58.921 58.200 0.005 0.000 0.921 467 S CB 0.406 63.608 63.200 0.002 0.000 0.772 467 S HN 0.243 nan 8.310 nan 0.000 0.529 468 D N 0.136 120.543 120.400 0.011 0.000 2.354 468 D HA 0.257 4.895 4.640 -0.003 0.000 0.230 468 D C -0.094 176.223 176.300 0.027 0.000 1.361 468 D CA -0.303 53.707 54.000 0.017 0.000 0.992 468 D CB 0.649 41.455 40.800 0.009 0.000 1.409 468 D HN 0.138 nan 8.370 nan 0.000 0.573 469 L N 2.354 123.608 121.223 0.052 0.000 2.612 469 L HA 0.268 4.607 4.340 -0.003 0.000 0.230 469 L C 1.160 178.128 176.870 0.164 0.000 1.140 469 L CA 0.060 54.954 54.840 0.089 0.000 0.896 469 L CB -0.059 42.054 42.059 0.090 0.000 1.065 469 L HN 0.028 nan 8.230 nan 0.000 0.447 470 R N 1.632 122.177 120.500 0.075 0.000 2.543 470 R HA 0.171 4.510 4.340 -0.003 0.000 0.277 470 R C -2.175 174.071 176.300 -0.091 0.000 1.074 470 R CA -1.611 54.480 56.100 -0.016 0.000 1.076 470 R CB -0.046 30.218 30.300 -0.059 0.000 0.993 470 R HN -0.116 nan 8.270 nan 0.000 0.459 471 P HA 0.033 nan 4.420 nan 0.000 0.281 471 P C -1.244 175.673 177.300 -0.639 0.000 1.252 471 P CA -0.155 62.685 63.100 -0.433 0.000 0.778 471 P CB 0.876 32.211 31.700 -0.607 0.000 0.895 472 Q N 2.382 121.831 119.800 -0.586 0.000 2.325 472 Q HA 0.429 4.767 4.340 -0.003 0.000 0.262 472 Q C -0.786 174.681 176.000 -0.887 0.000 0.968 472 Q CA -0.472 54.980 55.803 -0.585 0.000 0.877 472 Q CB 0.994 29.563 28.738 -0.281 0.000 1.253 472 Q HN 0.382 nan 8.270 nan 0.000 0.448 473 F N 1.394 120.957 119.950 -0.644 0.000 2.394 473 F HA 0.305 4.831 4.527 -0.002 0.000 0.340 473 F C 0.137 175.391 175.800 -0.911 0.000 1.105 473 F CA -0.472 57.082 58.000 -0.743 0.000 1.124 473 F CB 0.894 39.282 39.000 -1.021 0.000 1.145 473 F HN 0.480 nan 8.300 nan 0.000 0.505 474 H N 1.325 120.185 119.070 -0.350 0.000 2.800 474 H HA 0.313 4.867 4.556 -0.003 0.000 0.322 474 H C -0.740 174.359 175.328 -0.383 0.000 0.979 474 H CA -0.777 54.988 56.048 -0.473 0.000 1.277 474 H CB 1.036 30.297 29.762 -0.835 0.000 1.484 474 H HN 0.575 nan 8.280 nan 0.000 0.512 475 Q N 2.666 122.440 119.800 -0.043 0.000 2.260 475 Q HA 0.444 4.782 4.340 -0.003 0.000 0.242 475 Q C -0.804 175.310 176.000 0.191 0.000 0.932 475 Q CA -0.670 55.160 55.803 0.045 0.000 0.891 475 Q CB 1.622 30.387 28.738 0.045 0.000 1.222 475 Q HN 0.552 nan 8.270 nan 0.000 0.453 476 F N -2.494 117.466 119.950 0.018 0.000 2.686 476 F HA 0.696 5.221 4.527 -0.002 0.000 0.311 476 F C -0.852 174.995 175.800 0.080 0.000 1.128 476 F CA -1.083 56.954 58.000 0.061 0.000 0.946 476 F CB 1.041 40.106 39.000 0.110 0.000 1.336 476 F HN 0.480 nan 8.300 nan 0.000 0.457 477 T N -0.501 114.166 114.554 0.190 0.000 2.926 477 T HA 0.857 5.206 4.350 -0.003 0.000 0.289 477 T C -0.169 174.639 174.700 0.181 0.000 1.054 477 T CA -0.556 61.594 62.100 0.082 0.000 1.015 477 T CB 1.387 70.300 68.868 0.075 0.000 1.167 477 T HN 1.251 nan 8.240 nan 0.000 0.526 478 A N 0.944 123.842 122.820 0.131 0.000 2.445 478 A HA 0.587 4.905 4.320 -0.003 0.000 0.242 478 A C 0.660 178.340 177.584 0.159 0.000 1.075 478 A CA -0.306 51.835 52.037 0.174 0.000 0.777 478 A CB -0.464 18.629 19.000 0.155 0.000 1.013 478 A HN 1.602 nan 8.150 nan 0.000 0.493 479 V N -0.305 119.716 119.914 0.179 0.000 2.994 479 V HA 0.748 4.866 4.120 -0.003 0.000 0.318 479 V C -2.688 173.460 176.094 0.091 0.000 1.085 479 V CA -2.428 59.949 62.300 0.129 0.000 0.998 479 V CB 0.774 32.680 31.823 0.139 0.000 1.063 479 V HN 0.729 nan 8.190 nan 0.000 0.447 480 P HA 0.396 nan 4.420 nan 0.000 0.269 480 P C -1.174 176.039 177.300 -0.145 0.000 1.209 480 P CA 0.530 63.570 63.100 -0.101 0.000 0.776 480 P CB 0.069 31.718 31.700 -0.084 0.000 0.876 481 H N -0.790 118.148 119.070 -0.220 0.000 2.985 481 H HA 0.707 5.261 4.556 -0.003 0.000 0.360 481 H C -2.792 172.319 175.328 -0.362 0.000 1.221 481 H CA -2.629 53.061 56.048 -0.596 0.000 1.121 481 H CB -0.695 28.773 29.762 -0.489 0.000 1.854 481 H HN 0.132 nan 8.280 nan 0.000 0.551 482 P HA 0.044 nan 4.420 nan 0.000 0.270 482 P C -0.245 177.222 177.300 0.278 0.000 1.223 482 P CA -0.380 62.748 63.100 0.047 0.000 0.785 482 P CB 0.466 32.226 31.700 0.101 0.000 0.923 483 N N 1.568 120.355 118.700 0.145 0.000 2.819 483 N HA 0.108 4.847 4.740 -0.003 0.000 0.284 483 N C -1.407 174.180 175.510 0.128 0.000 1.196 483 N CA 0.227 53.355 53.050 0.129 0.000 1.114 483 N CB -0.739 37.776 38.487 0.047 0.000 1.437 483 N HN 0.016 nan 8.380 nan 0.000 0.518 484 V N 3.133 123.154 119.914 0.179 0.000 2.531 484 V HA 0.318 4.436 4.120 -0.003 0.000 0.301 484 V C 0.293 176.359 176.094 -0.047 0.000 1.034 484 V CA -1.031 61.264 62.300 -0.009 0.000 0.865 484 V CB 1.796 33.538 31.823 -0.135 0.000 0.995 484 V HN 0.343 nan 8.190 nan 0.000 0.424 485 K N 4.495 124.842 120.400 -0.089 0.000 2.202 485 K HA 0.399 4.717 4.320 -0.003 0.000 0.264 485 K C -2.516 174.013 176.600 -0.119 0.000 1.010 485 K CA -1.491 54.758 56.287 -0.062 0.000 0.940 485 K CB 0.689 33.153 32.500 -0.061 0.000 0.983 485 K HN 0.371 nan 8.250 nan 0.000 0.475 486 P HA -0.033 nan 4.420 nan 0.000 0.267 486 P C -0.105 177.150 177.300 -0.076 0.000 1.200 486 P CA 0.268 63.316 63.100 -0.087 0.000 0.772 486 P CB 0.388 32.041 31.700 -0.078 0.000 0.855 487 M N -0.733 118.842 119.600 -0.042 0.000 2.899 487 M HA -0.263 4.215 4.480 -0.003 0.000 0.195 487 M C 1.081 177.343 176.300 -0.063 0.000 0.603 487 M CA 1.161 56.456 55.300 -0.008 0.000 0.712 487 M CB -2.666 29.934 32.600 -0.001 0.000 2.569 487 M HN 0.505 nan 8.290 nan 0.000 0.406 488 A N -0.833 121.891 122.820 -0.160 0.000 1.972 488 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 488 A C 1.522 178.891 177.584 -0.360 0.000 1.169 488 A CA 1.817 53.660 52.037 -0.323 0.000 0.635 488 A CB -0.481 18.196 19.000 -0.538 0.000 0.810 488 A HN 0.617 nan 8.150 nan 0.000 0.446 489 Y N -0.478 119.785 120.300 -0.062 0.000 2.500 489 Y HA 0.472 5.021 4.550 -0.003 0.000 0.270 489 Y C 1.763 177.636 175.900 -0.045 0.000 1.134 489 Y CA -0.415 57.652 58.100 -0.056 0.000 1.293 489 Y CB -0.498 37.925 38.460 -0.061 0.000 1.063 489 Y HN 0.337 nan 8.280 nan 0.000 0.534 490 A N 0.000 122.867 122.820 0.078 0.000 2.254 490 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 490 A CA 0.000 52.058 52.037 0.035 0.000 0.836 490 A CB 0.000 19.011 19.000 0.018 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486